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 3mse_1_B DATA FIRST_RESID 1 DATA SEQUENCE ISPNVLNNMK SYMKHSNIRN IIINIMAHEL SVINNHIKYI NELFYKLDTN DATA SEQUENCE HNGSLSHREI YTVLASVGIK KWDINRILQA LDINDRGNIT YTEFMAGCYR DATA SEQUENCE WKNIXXTFLK AAFNKIDKDE DGYISKSDIV SLVHDKVLDN NDIDNFFLSV DATA SEQUENCE HSIXXXXXXX XXINKISFQE FKDYMLSTF 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.015 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 1 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 2 S N 5.251 120.940 115.700 -0.018 0.000 2.549 2 S HA 0.277 4.750 4.470 0.006 0.000 0.286 2 S C -1.881 172.709 174.600 -0.016 0.000 1.314 2 S CA -0.478 57.711 58.200 -0.018 0.000 1.062 2 S CB 1.013 64.201 63.200 -0.021 0.000 0.865 2 S HN 0.455 nan 8.310 nan 0.000 0.498 3 P HA -0.062 nan 4.420 nan 0.000 0.219 3 P C 0.968 178.261 177.300 -0.011 0.000 1.146 3 P CA 1.004 64.099 63.100 -0.010 0.000 0.808 3 P CB -0.010 31.685 31.700 -0.008 0.000 0.779 4 N N -0.923 117.768 118.700 -0.015 0.000 2.331 4 N HA -0.054 4.690 4.740 0.006 0.000 0.180 4 N C 1.588 177.084 175.510 -0.023 0.000 1.019 4 N CA 0.853 53.893 53.050 -0.018 0.000 0.881 4 N CB -0.416 38.058 38.487 -0.022 0.000 0.972 4 N HN 0.076 nan 8.380 nan 0.000 0.435 5 V N 1.935 121.832 119.914 -0.027 0.000 2.379 5 V HA -0.113 4.010 4.120 0.006 0.000 0.245 5 V C 2.440 178.520 176.094 -0.025 0.000 1.044 5 V CA 0.973 63.252 62.300 -0.035 0.000 1.036 5 V CB -0.398 31.402 31.823 -0.039 0.000 0.664 5 V HN 0.189 nan 8.190 nan 0.000 0.453 6 L N 0.188 121.402 121.223 -0.015 0.000 2.017 6 L HA -0.170 4.173 4.340 0.006 0.000 0.208 6 L C 2.457 179.330 176.870 0.006 0.000 1.073 6 L CA 1.530 56.367 54.840 -0.005 0.000 0.745 6 L CB -0.770 41.287 42.059 -0.004 0.000 0.894 6 L HN 0.372 nan 8.230 nan 0.000 0.432 7 N N 0.088 118.791 118.700 0.005 0.000 2.244 7 N HA -0.144 4.600 4.740 0.006 0.000 0.183 7 N C 1.598 177.125 175.510 0.028 0.000 1.016 7 N CA 0.977 54.036 53.050 0.015 0.000 0.866 7 N CB -0.450 38.043 38.487 0.009 0.000 0.980 7 N HN 0.346 nan 8.380 nan 0.000 0.430 8 N N 1.107 119.816 118.700 0.014 0.000 2.084 8 N HA -0.058 4.685 4.740 0.006 0.000 0.190 8 N C 1.832 177.376 175.510 0.058 0.000 1.030 8 N CA 0.893 53.956 53.050 0.022 0.000 0.849 8 N CB -0.311 38.159 38.487 -0.028 0.000 1.012 8 N HN 0.318 nan 8.380 nan 0.000 0.423 9 M N 0.886 120.503 119.600 0.028 0.000 2.108 9 M HA -0.154 4.330 4.480 0.006 0.000 0.261 9 M C 1.878 178.252 176.300 0.123 0.000 1.066 9 M CA 1.570 56.907 55.300 0.062 0.000 1.107 9 M CB -0.253 32.361 32.600 0.022 0.000 1.356 9 M HN 0.038 nan 8.290 nan 0.000 0.406 10 K N -0.178 120.270 120.400 0.079 0.000 2.148 10 K HA -0.059 4.265 4.320 0.006 0.000 0.204 10 K C 2.032 178.680 176.600 0.079 0.000 1.050 10 K CA 1.548 57.875 56.287 0.067 0.000 0.942 10 K CB -0.061 32.462 32.500 0.038 0.000 0.724 10 K HN 0.248 nan 8.250 nan 0.000 0.446 11 S N 0.170 115.935 115.700 0.109 0.000 2.387 11 S HA -0.132 4.341 4.470 0.006 0.000 0.226 11 S C 1.697 176.436 174.600 0.231 0.000 1.026 11 S CA 0.678 58.959 58.200 0.136 0.000 0.972 11 S CB -0.395 62.897 63.200 0.154 0.000 0.814 11 S HN 0.313 nan 8.310 nan 0.000 0.477 12 Y N 3.443 123.816 120.300 0.121 0.000 2.165 12 Y HA -0.185 4.368 4.550 0.005 0.000 0.286 12 Y C 2.379 178.350 175.900 0.119 0.000 1.155 12 Y CA 1.822 60.011 58.100 0.150 0.000 1.164 12 Y CB -0.538 37.971 38.460 0.083 0.000 0.978 12 Y HN 0.323 nan 8.280 nan 0.000 0.513 13 M N -0.572 119.128 119.600 0.167 0.000 2.358 13 M HA -0.170 4.313 4.480 0.006 0.000 0.264 13 M C 1.289 177.565 176.300 -0.039 0.000 1.064 13 M CA 1.892 57.224 55.300 0.053 0.000 1.093 13 M CB -0.406 32.239 32.600 0.075 0.000 1.401 13 M HN 0.100 nan 8.290 nan 0.000 0.440 14 K N -0.250 120.097 120.400 -0.089 0.000 2.400 14 K HA 0.111 4.434 4.320 0.006 0.000 0.194 14 K C 0.223 176.633 176.600 -0.316 0.000 1.033 14 K CA 0.084 56.248 56.287 -0.205 0.000 1.021 14 K CB 0.073 32.417 32.500 -0.260 0.000 0.808 14 K HN 0.492 nan 8.250 nan 0.000 0.505 15 H N 0.190 119.212 119.070 -0.081 0.000 2.499 15 H HA 0.124 4.683 4.556 0.006 0.000 0.352 15 H C 0.494 175.775 175.328 -0.078 0.000 1.237 15 H CA -0.409 55.595 56.048 -0.074 0.000 1.343 15 H CB 1.375 31.081 29.762 -0.094 0.000 1.578 15 H HN 0.049 nan 8.280 nan 0.000 0.577 16 S N 0.693 116.473 115.700 0.132 0.000 2.600 16 S HA 0.010 4.484 4.470 0.006 0.000 0.265 16 S C 1.178 175.781 174.600 0.005 0.000 1.325 16 S CA -0.678 57.565 58.200 0.070 0.000 1.002 16 S CB 0.778 64.055 63.200 0.130 0.000 0.921 16 S HN 0.548 nan 8.310 nan 0.000 0.554 17 N N 1.002 119.694 118.700 -0.012 0.000 2.120 17 N HA -0.066 4.678 4.740 0.006 0.000 0.188 17 N C 1.643 177.123 175.510 -0.049 0.000 1.024 17 N CA 1.462 54.491 53.050 -0.035 0.000 0.852 17 N CB -0.641 37.833 38.487 -0.022 0.000 1.003 17 N HN 0.675 nan 8.380 nan 0.000 0.424 18 I N 0.804 121.332 120.570 -0.072 0.000 2.252 18 I HA -0.205 3.969 4.170 0.006 0.000 0.245 18 I C 2.660 178.689 176.117 -0.147 0.000 1.102 18 I CA 0.711 61.894 61.300 -0.194 0.000 1.385 18 I CB -0.170 37.576 38.000 -0.422 0.000 1.064 18 I HN 0.055 nan 8.210 nan 0.000 0.414 19 R N 1.341 121.843 120.500 0.002 0.000 2.096 19 R HA -0.190 4.153 4.340 0.006 0.000 0.240 19 R C 1.856 178.181 176.300 0.040 0.000 1.139 19 R CA 1.863 58.022 56.100 0.098 0.000 0.952 19 R CB -0.672 29.714 30.300 0.143 0.000 0.854 19 R HN 0.387 nan 8.270 nan 0.000 0.436 20 N N 0.467 119.151 118.700 -0.025 0.000 2.270 20 N HA -0.055 4.689 4.740 0.006 0.000 0.181 20 N C 1.918 177.481 175.510 0.089 0.000 1.016 20 N CA 0.791 53.828 53.050 -0.022 0.000 0.870 20 N CB -0.181 38.137 38.487 -0.281 0.000 0.979 20 N HN 0.267 nan 8.380 nan 0.000 0.431 21 I N 0.914 121.506 120.570 0.037 0.000 2.163 21 I HA -0.241 3.932 4.170 0.006 0.000 0.243 21 I C 1.880 178.047 176.117 0.083 0.000 1.085 21 I CA 0.963 62.290 61.300 0.045 0.000 1.347 21 I CB -0.190 37.803 38.000 -0.012 0.000 1.044 21 I HN 0.037 nan 8.210 nan 0.000 0.408 22 I N 0.381 121.003 120.570 0.087 0.000 2.208 22 I HA -0.316 3.858 4.170 0.006 0.000 0.245 22 I C 2.391 178.637 176.117 0.216 0.000 1.097 22 I CA 1.232 62.637 61.300 0.175 0.000 1.363 22 I CB -0.360 37.779 38.000 0.232 0.000 1.051 22 I HN 0.182 nan 8.210 nan 0.000 0.413 23 I N 0.720 121.412 120.570 0.203 0.000 2.208 23 I HA -0.306 3.868 4.170 0.006 0.000 0.245 23 I C 2.254 178.488 176.117 0.195 0.000 1.097 23 I CA 1.686 63.120 61.300 0.224 0.000 1.363 23 I CB -1.375 36.799 38.000 0.291 0.000 1.051 23 I HN 0.409 nan 8.210 nan 0.000 0.413 24 N N 0.943 119.754 118.700 0.185 0.000 2.223 24 N HA -0.150 4.593 4.740 0.006 0.000 0.185 24 N C 1.983 177.593 175.510 0.166 0.000 1.016 24 N CA 1.201 54.344 53.050 0.155 0.000 0.863 24 N CB 0.004 38.570 38.487 0.131 0.000 0.983 24 N HN 0.356 nan 8.380 nan 0.000 0.429 25 I N 1.293 121.966 120.570 0.172 0.000 2.127 25 I HA -0.287 3.886 4.170 0.006 0.000 0.241 25 I C 2.434 178.700 176.117 0.248 0.000 1.075 25 I CA 1.211 62.626 61.300 0.192 0.000 1.334 25 I CB -0.187 37.920 38.000 0.179 0.000 1.040 25 I HN 0.105 nan 8.210 nan 0.000 0.405 26 M N 0.081 119.837 119.600 0.260 0.000 2.159 26 M HA -0.181 4.303 4.480 0.006 0.000 0.263 26 M C 2.519 178.963 176.300 0.239 0.000 1.063 26 M CA 1.814 57.297 55.300 0.305 0.000 1.110 26 M CB -0.503 32.260 32.600 0.271 0.000 1.374 26 M HN 0.341 nan 8.290 nan 0.000 0.411 27 A N -0.625 122.293 122.820 0.163 0.000 1.933 27 A HA -0.220 4.103 4.320 0.006 0.000 0.218 27 A C 2.014 179.676 177.584 0.130 0.000 1.175 27 A CA 1.614 53.714 52.037 0.105 0.000 0.628 27 A CB -1.202 17.843 19.000 0.076 0.000 0.814 27 A HN 0.571 nan 8.150 nan 0.000 0.444 28 H N -0.319 118.808 119.070 0.094 0.000 2.353 28 H HA -0.162 4.397 4.556 0.005 0.000 0.300 28 H C 2.079 177.465 175.328 0.096 0.000 1.090 28 H CA 1.923 58.017 56.048 0.077 0.000 1.327 28 H CB -0.067 29.735 29.762 0.067 0.000 1.383 28 H HN 0.712 nan 8.280 nan 0.000 0.508 29 E N 0.506 120.755 120.200 0.082 0.000 2.085 29 E HA -0.150 4.203 4.350 0.006 0.000 0.194 29 E C 2.634 179.293 176.600 0.097 0.000 0.994 29 E CA 0.854 57.292 56.400 0.063 0.000 0.801 29 E CB -0.060 29.748 29.700 0.181 0.000 0.743 29 E HN 0.474 nan 8.360 nan 0.000 0.453 30 L N 0.302 121.645 121.223 0.201 0.000 2.083 30 L HA -0.166 4.177 4.340 0.006 0.000 0.209 30 L C 2.735 179.627 176.870 0.037 0.000 1.083 30 L CA 1.112 56.055 54.840 0.172 0.000 0.752 30 L CB -0.366 41.743 42.059 0.084 0.000 0.899 30 L HN 0.217 nan 8.230 nan 0.000 0.433 31 S N -0.703 114.973 115.700 -0.039 0.000 2.368 31 S HA -0.159 4.314 4.470 0.006 0.000 0.225 31 S C 1.921 176.434 174.600 -0.145 0.000 1.030 31 S CA 1.278 59.424 58.200 -0.090 0.000 0.999 31 S CB -0.046 63.086 63.200 -0.113 0.000 0.844 31 S HN 0.200 nan 8.310 nan 0.000 0.459 32 V N 1.973 121.750 119.914 -0.229 0.000 2.261 32 V HA -0.160 3.964 4.120 0.006 0.000 0.246 32 V C 2.200 178.185 176.094 -0.182 0.000 1.047 32 V CA 1.955 64.100 62.300 -0.259 0.000 1.015 32 V CB -0.625 31.047 31.823 -0.252 0.000 0.642 32 V HN 0.489 nan 8.190 nan 0.000 0.446 33 I N 0.737 121.309 120.570 0.003 0.000 2.151 33 I HA -0.345 3.829 4.170 0.006 0.000 0.243 33 I C 2.526 178.717 176.117 0.125 0.000 1.080 33 I CA 2.272 63.669 61.300 0.162 0.000 1.339 33 I CB -0.609 37.498 38.000 0.178 0.000 1.039 33 I HN 0.474 nan 8.210 nan 0.000 0.409 34 N N 0.993 119.721 118.700 0.048 0.000 2.289 34 N HA -0.193 4.551 4.740 0.006 0.000 0.184 34 N C 1.517 177.044 175.510 0.029 0.000 1.016 34 N CA 1.176 54.250 53.050 0.040 0.000 0.872 34 N CB -0.083 38.413 38.487 0.014 0.000 0.973 34 N HN 0.386 nan 8.380 nan 0.000 0.433 35 N N 0.754 119.426 118.700 -0.046 0.000 2.106 35 N HA -0.128 4.615 4.740 0.006 0.000 0.188 35 N C 1.495 177.009 175.510 0.007 0.000 1.029 35 N CA 0.907 53.917 53.050 -0.065 0.000 0.848 35 N CB -0.809 37.573 38.487 -0.176 0.000 1.007 35 N HN 0.439 nan 8.380 nan 0.000 0.423 36 H N 1.222 120.339 119.070 0.077 0.000 2.319 36 H HA -0.018 4.542 4.556 0.005 0.000 0.299 36 H C 2.333 177.773 175.328 0.187 0.000 1.092 36 H CA 0.879 56.990 56.048 0.107 0.000 1.302 36 H CB -0.467 29.336 29.762 0.068 0.000 1.373 36 H HN 0.225 nan 8.280 nan 0.000 0.497 37 I N 0.638 121.381 120.570 0.290 0.000 2.286 37 I HA -0.253 3.921 4.170 0.006 0.000 0.248 37 I C 2.668 178.913 176.117 0.213 0.000 1.115 37 I CA 1.155 62.587 61.300 0.220 0.000 1.392 37 I CB -0.215 37.868 38.000 0.139 0.000 1.065 37 I HN 0.140 nan 8.210 nan 0.000 0.418 38 K N 0.474 120.977 120.400 0.172 0.000 2.026 38 K HA -0.265 4.058 4.320 0.006 0.000 0.208 38 K C 2.353 179.063 176.600 0.182 0.000 1.048 38 K CA 1.697 58.070 56.287 0.142 0.000 0.929 38 K CB -0.297 32.259 32.500 0.094 0.000 0.713 38 K HN 0.199 nan 8.250 nan 0.000 0.439 39 Y N 1.395 121.767 120.300 0.119 0.000 2.097 39 Y HA -0.229 4.324 4.550 0.005 0.000 0.282 39 Y C 1.788 177.802 175.900 0.190 0.000 1.152 39 Y CA 1.861 60.040 58.100 0.132 0.000 1.136 39 Y CB -0.203 38.327 38.460 0.117 0.000 0.975 39 Y HN 0.025 nan 8.280 nan 0.000 0.498 40 I N 0.361 121.084 120.570 0.255 0.000 2.264 40 I HA -0.377 3.796 4.170 0.006 0.000 0.248 40 I C 1.928 178.246 176.117 0.335 0.000 1.111 40 I CA 1.436 62.890 61.300 0.256 0.000 1.382 40 I CB -0.522 37.620 38.000 0.236 0.000 1.060 40 I HN 0.311 nan 8.210 nan 0.000 0.418 41 N N 0.522 119.399 118.700 0.296 0.000 2.120 41 N HA -0.169 4.574 4.740 0.006 0.000 0.188 41 N C 1.822 177.486 175.510 0.256 0.000 1.024 41 N CA 1.137 54.373 53.050 0.310 0.000 0.852 41 N CB -0.241 38.351 38.487 0.174 0.000 1.003 41 N HN 0.312 nan 8.380 nan 0.000 0.424 42 E N 0.412 120.680 120.200 0.112 0.000 2.107 42 E HA -0.086 4.268 4.350 0.006 0.000 0.191 42 E C 1.959 178.597 176.600 0.064 0.000 0.982 42 E CA 0.228 56.663 56.400 0.057 0.000 0.809 42 E CB -0.244 29.435 29.700 -0.035 0.000 0.756 42 E HN 0.193 nan 8.360 nan 0.000 0.459 43 L N 0.309 121.513 121.223 -0.032 0.000 2.017 43 L HA -0.147 4.196 4.340 0.006 0.000 0.208 43 L C 2.264 179.202 176.870 0.113 0.000 1.073 43 L CA 1.456 56.305 54.840 0.015 0.000 0.745 43 L CB -0.748 41.337 42.059 0.043 0.000 0.894 43 L HN 0.057 nan 8.230 nan 0.000 0.432 44 F N -1.285 118.708 119.950 0.073 0.000 2.120 44 F HA -0.338 4.192 4.527 0.006 0.000 0.300 44 F C 2.410 178.190 175.800 -0.032 0.000 1.095 44 F CA 2.027 59.955 58.000 -0.120 0.000 1.249 44 F CB -0.534 38.533 39.000 0.112 0.000 0.995 44 F HN 0.252 nan 8.300 nan 0.000 0.480 45 Y N 1.056 121.443 120.300 0.145 0.000 2.181 45 Y HA -0.224 4.330 4.550 0.005 0.000 0.288 45 Y C 2.299 178.193 175.900 -0.008 0.000 1.146 45 Y CA 2.123 60.280 58.100 0.094 0.000 1.164 45 Y CB -0.369 38.166 38.460 0.125 0.000 0.982 45 Y HN 0.005 nan 8.280 nan 0.000 0.515 46 K N -0.169 120.285 120.400 0.089 0.000 2.097 46 K HA -0.111 4.213 4.320 0.006 0.000 0.205 46 K C 1.941 178.441 176.600 -0.168 0.000 1.050 46 K CA 1.544 57.824 56.287 -0.012 0.000 0.938 46 K CB -0.197 32.325 32.500 0.037 0.000 0.718 46 K HN 0.341 nan 8.250 nan 0.000 0.442 47 L N 0.713 121.784 121.223 -0.254 0.000 2.156 47 L HA -0.094 4.250 4.340 0.006 0.000 0.208 47 L C 0.905 177.526 176.870 -0.416 0.000 1.095 47 L CA 0.656 55.300 54.840 -0.326 0.000 0.770 47 L CB -0.405 41.404 42.059 -0.417 0.000 0.914 47 L HN 0.164 nan 8.230 nan 0.000 0.439 48 D N 0.732 120.802 120.400 -0.550 0.000 2.608 48 D HA -0.017 4.626 4.640 0.006 0.000 0.224 48 D C 1.474 177.412 176.300 -0.603 0.000 1.123 48 D CA 0.089 53.751 54.000 -0.564 0.000 1.030 48 D CB 0.446 40.862 40.800 -0.639 0.000 1.093 48 D HN 0.169 nan 8.370 nan 0.000 0.497 49 T N -0.729 113.528 114.554 -0.496 0.000 3.035 49 T HA -0.166 4.187 4.350 0.006 0.000 0.268 49 T C 1.259 175.601 174.700 -0.597 0.000 1.109 49 T CA 0.512 62.288 62.100 -0.539 0.000 1.119 49 T CB -0.164 68.524 68.868 -0.299 0.000 0.900 49 T HN 0.292 nan 8.240 nan 0.000 0.503 50 N N 0.462 118.890 118.700 -0.454 0.000 2.236 50 N HA -0.064 4.679 4.740 0.006 0.000 0.196 50 N C -0.116 175.258 175.510 -0.226 0.000 1.114 50 N CA -0.186 52.685 53.050 -0.297 0.000 0.859 50 N CB -0.791 37.599 38.487 -0.163 0.000 0.982 50 N HN 0.436 nan 8.380 nan 0.000 0.493 51 H N 0.689 119.649 119.070 -0.183 0.000 2.626 51 H HA -0.133 4.426 4.556 0.005 0.000 0.317 51 H C -0.045 175.238 175.328 -0.075 0.000 1.140 51 H CA 1.135 57.083 56.048 -0.167 0.000 1.134 51 H CB -2.144 27.521 29.762 -0.162 0.000 1.486 51 H HN 0.680 nan 8.280 nan 0.000 0.417 52 N N -0.689 118.013 118.700 0.003 0.000 2.235 52 N HA 0.162 4.905 4.740 0.006 0.000 0.209 52 N C 1.557 177.111 175.510 0.075 0.000 1.122 52 N CA 0.554 53.621 53.050 0.029 0.000 0.845 52 N CB 0.457 38.943 38.487 -0.002 0.000 1.004 52 N HN 0.502 nan 8.380 nan 0.000 0.499 53 G N -0.362 108.513 108.800 0.125 0.000 2.162 53 G HA2 -0.279 3.684 3.960 0.006 0.000 0.260 53 G HA3 -0.279 3.684 3.960 0.006 0.000 0.260 53 G C -0.031 175.114 174.900 0.409 0.000 0.976 53 G CA 0.712 45.980 45.100 0.280 0.000 0.655 53 G HN 1.042 nan 8.290 nan 0.000 0.533 54 S N -1.175 114.654 115.700 0.215 0.000 2.651 54 S HA 0.826 5.299 4.470 0.006 0.000 0.279 54 S C -0.747 173.827 174.600 -0.043 0.000 1.148 54 S CA -1.072 57.260 58.200 0.220 0.000 0.837 54 S CB 2.295 65.592 63.200 0.161 0.000 1.138 54 S HN 0.738 nan 8.310 nan 0.000 0.478 55 L N 2.837 124.043 121.223 -0.030 0.000 2.305 55 L HA 0.543 4.886 4.340 0.006 0.000 0.284 55 L C 0.641 177.508 176.870 -0.004 0.000 1.013 55 L CA -0.684 54.072 54.840 -0.140 0.000 0.819 55 L CB 1.903 43.823 42.059 -0.232 0.000 1.227 55 L HN 0.982 nan 8.230 nan 0.000 0.417 56 S N 0.717 116.406 115.700 -0.018 0.000 2.624 56 S HA 0.167 4.641 4.470 0.006 0.000 0.263 56 S C 1.110 175.806 174.600 0.159 0.000 1.287 56 S CA -0.391 57.844 58.200 0.059 0.000 0.990 56 S CB 0.678 63.880 63.200 0.003 0.000 0.950 56 S HN 0.641 nan 8.310 nan 0.000 0.561 57 H N 0.441 119.522 119.070 0.018 0.000 2.319 57 H HA -0.091 4.469 4.556 0.006 0.000 0.299 57 H C 2.512 177.887 175.328 0.078 0.000 1.092 57 H CA 1.745 57.828 56.048 0.059 0.000 1.302 57 H CB -0.024 29.776 29.762 0.062 0.000 1.373 57 H HN 0.583 nan 8.280 nan 0.000 0.497 58 R N 1.130 121.720 120.500 0.151 0.000 2.081 58 R HA -0.148 4.195 4.340 0.006 0.000 0.235 58 R C 2.059 178.396 176.300 0.061 0.000 1.131 58 R CA 1.505 57.648 56.100 0.071 0.000 0.960 58 R CB 0.038 30.333 30.300 -0.008 0.000 0.856 58 R HN 0.478 nan 8.270 nan 0.000 0.436 59 E N -0.012 120.193 120.200 0.009 0.000 2.085 59 E HA -0.209 4.144 4.350 0.006 0.000 0.194 59 E C 1.998 178.576 176.600 -0.037 0.000 0.994 59 E CA 1.500 57.867 56.400 -0.055 0.000 0.801 59 E CB -0.066 29.552 29.700 -0.137 0.000 0.743 59 E HN 0.414 nan 8.360 nan 0.000 0.453 60 I N -0.219 120.352 120.570 0.002 0.000 2.333 60 I HA -0.225 3.949 4.170 0.006 0.000 0.246 60 I C 2.277 178.424 176.117 0.049 0.000 1.106 60 I CA 0.675 61.986 61.300 0.018 0.000 1.411 60 I CB -0.229 37.796 38.000 0.043 0.000 1.082 60 I HN 0.098 nan 8.210 nan 0.000 0.420 61 Y N 1.399 121.684 120.300 -0.025 0.000 2.081 61 Y HA -0.371 4.182 4.550 0.006 0.000 0.280 61 Y C 2.984 178.863 175.900 -0.034 0.000 1.163 61 Y CA 2.410 60.494 58.100 -0.028 0.000 1.135 61 Y CB -0.674 37.778 38.460 -0.013 0.000 0.970 61 Y HN 0.091 nan 8.280 nan 0.000 0.498 62 T N -1.323 113.380 114.554 0.247 0.000 2.833 62 T HA -0.124 4.229 4.350 0.006 0.000 0.269 62 T C 1.868 176.600 174.700 0.052 0.000 1.054 62 T CA 1.508 63.700 62.100 0.154 0.000 1.135 62 T CB -0.626 68.286 68.868 0.074 0.000 0.869 62 T HN 0.176 nan 8.240 nan 0.000 0.466 63 V N 1.141 121.065 119.914 0.017 0.000 2.379 63 V HA 0.054 4.177 4.120 0.006 0.000 0.243 63 V C 2.637 178.714 176.094 -0.028 0.000 1.035 63 V CA 1.184 63.481 62.300 -0.005 0.000 1.035 63 V CB -0.504 31.315 31.823 -0.008 0.000 0.673 63 V HN 0.452 nan 8.190 nan 0.000 0.457 64 L N 0.381 121.567 121.223 -0.062 0.000 2.079 64 L HA -0.187 4.156 4.340 0.006 0.000 0.210 64 L C 2.767 179.544 176.870 -0.156 0.000 1.081 64 L CA 1.629 56.400 54.840 -0.114 0.000 0.752 64 L CB -0.876 41.080 42.059 -0.172 0.000 0.896 64 L HN 0.385 nan 8.230 nan 0.000 0.433 65 A N -0.596 122.117 122.820 -0.179 0.000 1.908 65 A HA -0.203 4.120 4.320 0.006 0.000 0.218 65 A C 2.471 180.012 177.584 -0.071 0.000 1.181 65 A CA 2.144 54.095 52.037 -0.143 0.000 0.627 65 A CB -0.612 18.364 19.000 -0.040 0.000 0.818 65 A HN 0.367 nan 8.150 nan 0.000 0.445 66 S N -1.176 114.503 115.700 -0.036 0.000 2.474 66 S HA -0.013 4.461 4.470 0.006 0.000 0.235 66 S C 1.341 175.928 174.600 -0.023 0.000 0.997 66 S CA 1.108 59.296 58.200 -0.019 0.000 0.949 66 S CB 0.020 63.217 63.200 -0.004 0.000 0.766 66 S HN 0.287 nan 8.310 nan 0.000 0.517 67 V N -0.060 119.832 119.914 -0.035 0.000 3.578 67 V HA 0.353 4.476 4.120 0.006 0.000 0.290 67 V C 1.391 177.459 176.094 -0.042 0.000 1.376 67 V CA 0.722 63.006 62.300 -0.026 0.000 1.083 67 V CB 0.282 32.099 31.823 -0.011 0.000 0.911 67 V HN 0.553 nan 8.190 nan 0.000 0.433 68 G N 0.432 109.191 108.800 -0.068 0.000 2.192 68 G HA2 -0.156 3.808 3.960 0.006 0.000 0.193 68 G HA3 -0.156 3.808 3.960 0.006 0.000 0.193 68 G C 0.065 174.891 174.900 -0.124 0.000 0.999 68 G CA -0.243 44.810 45.100 -0.078 0.000 0.659 68 G HN 0.276 nan 8.290 nan 0.000 0.503 69 I N 1.726 122.202 120.570 -0.156 0.000 2.529 69 I HA 0.319 4.492 4.170 0.006 0.000 0.284 69 I C 0.648 176.556 176.117 -0.349 0.000 1.082 69 I CA -0.461 60.707 61.300 -0.220 0.000 1.406 69 I CB 0.787 38.663 38.000 -0.207 0.000 1.405 69 I HN -0.040 nan 8.210 nan 0.000 0.548 70 K N 5.072 125.174 120.400 -0.497 0.000 2.118 70 K HA 0.132 4.455 4.320 0.006 0.000 0.264 70 K C 1.002 177.040 176.600 -0.936 0.000 1.000 70 K CA -0.541 55.226 56.287 -0.866 0.000 0.929 70 K CB 1.371 33.022 32.500 -1.416 0.000 1.021 70 K HN 0.452 nan 8.250 nan 0.000 0.463 71 K N 1.550 121.451 120.400 -0.831 0.000 2.052 71 K HA -0.229 4.095 4.320 0.006 0.000 0.215 71 K C 1.743 178.203 176.600 -0.233 0.000 1.053 71 K CA 2.607 58.661 56.287 -0.388 0.000 0.934 71 K CB -0.248 32.212 32.500 -0.066 0.000 0.717 71 K HN 0.682 nan 8.250 nan 0.000 0.450 72 W N 0.806 122.109 121.300 0.004 0.000 2.374 72 W HA -0.051 4.612 4.660 0.005 0.000 0.288 72 W C 1.388 177.899 176.519 -0.014 0.000 1.218 72 W CA 0.740 58.089 57.345 0.007 0.000 1.245 72 W CB -0.508 28.957 29.460 0.008 0.000 1.126 72 W HN 0.012 nan 8.180 nan 0.000 0.545 73 D N 1.425 121.726 120.400 -0.166 0.000 2.123 73 D HA -0.128 4.515 4.640 0.006 0.000 0.200 73 D C 2.254 178.479 176.300 -0.125 0.000 0.976 73 D CA 1.500 55.448 54.000 -0.086 0.000 0.831 73 D CB -0.597 40.121 40.800 -0.136 0.000 0.974 73 D HN 0.238 nan 8.370 nan 0.000 0.469 74 I N 1.336 121.759 120.570 -0.245 0.000 2.163 74 I HA -0.293 3.881 4.170 0.006 0.000 0.243 74 I C 1.979 178.014 176.117 -0.136 0.000 1.085 74 I CA 0.930 62.066 61.300 -0.274 0.000 1.347 74 I CB -0.304 37.343 38.000 -0.588 0.000 1.044 74 I HN -0.047 nan 8.210 nan 0.000 0.408 75 N N 0.985 119.657 118.700 -0.047 0.000 2.166 75 N HA -0.145 4.598 4.740 0.006 0.000 0.186 75 N C 1.913 177.439 175.510 0.026 0.000 1.019 75 N CA 1.243 54.319 53.050 0.044 0.000 0.856 75 N CB -0.304 38.255 38.487 0.121 0.000 0.993 75 N HN 0.375 nan 8.380 nan 0.000 0.426 76 R N 0.345 120.863 120.500 0.030 0.000 2.092 76 R HA 0.077 4.420 4.340 0.006 0.000 0.231 76 R C 2.224 178.524 176.300 0.001 0.000 1.119 76 R CA 0.709 56.826 56.100 0.029 0.000 0.970 76 R CB -0.246 30.082 30.300 0.048 0.000 0.864 76 R HN 0.239 nan 8.270 nan 0.000 0.440 77 I N 0.828 121.383 120.570 -0.025 0.000 2.179 77 I HA -0.294 3.880 4.170 0.006 0.000 0.242 77 I C 2.243 178.332 176.117 -0.046 0.000 1.088 77 I CA 1.293 62.572 61.300 -0.034 0.000 1.357 77 I CB -0.231 37.738 38.000 -0.052 0.000 1.051 77 I HN 0.142 nan 8.210 nan 0.000 0.409 78 L N -0.067 121.103 121.223 -0.088 0.000 1.989 78 L HA -0.285 4.058 4.340 0.006 0.000 0.211 78 L C 2.706 179.492 176.870 -0.140 0.000 1.071 78 L CA 1.536 56.258 54.840 -0.197 0.000 0.749 78 L CB -0.671 41.186 42.059 -0.337 0.000 0.890 78 L HN 0.335 nan 8.230 nan 0.000 0.431 79 Q N -0.488 119.284 119.800 -0.046 0.000 2.029 79 Q HA -0.311 4.032 4.340 0.006 0.000 0.209 79 Q C 2.321 178.335 176.000 0.023 0.000 0.999 79 Q CA 2.303 58.119 55.803 0.021 0.000 0.857 79 Q CB -0.289 28.471 28.738 0.037 0.000 0.926 79 Q HN 0.595 nan 8.270 nan 0.000 0.415 80 A N 0.540 123.367 122.820 0.012 0.000 1.908 80 A HA -0.189 4.134 4.320 0.006 0.000 0.218 80 A C 2.063 179.662 177.584 0.024 0.000 1.181 80 A CA 1.298 53.345 52.037 0.016 0.000 0.627 80 A CB -0.755 18.251 19.000 0.010 0.000 0.818 80 A HN 0.360 nan 8.150 nan 0.000 0.445 81 L N -0.554 120.684 121.223 0.024 0.000 2.017 81 L HA -0.117 4.226 4.340 0.006 0.000 0.208 81 L C 0.908 177.823 176.870 0.076 0.000 1.073 81 L CA 1.078 55.951 54.840 0.054 0.000 0.745 81 L CB -0.525 41.578 42.059 0.074 0.000 0.894 81 L HN 0.275 nan 8.230 nan 0.000 0.432 82 D N 0.481 120.926 120.400 0.076 0.000 2.600 82 D HA 0.027 4.671 4.640 0.006 0.000 0.226 82 D C 1.133 177.490 176.300 0.094 0.000 1.119 82 D CA 0.230 54.305 54.000 0.124 0.000 1.051 82 D CB 0.198 41.133 40.800 0.224 0.000 1.106 82 D HN 0.140 nan 8.370 nan 0.000 0.491 83 I N 1.415 122.029 120.570 0.074 0.000 2.493 83 I HA -0.163 4.010 4.170 0.006 0.000 0.254 83 I C 1.551 177.697 176.117 0.049 0.000 1.160 83 I CA 0.653 61.983 61.300 0.051 0.000 1.445 83 I CB 0.219 38.241 38.000 0.036 0.000 1.086 83 I HN 0.188 nan 8.210 nan 0.000 0.433 84 N N 0.386 119.122 118.700 0.059 0.000 2.280 84 N HA -0.038 4.705 4.740 0.006 0.000 0.192 84 N C -0.363 175.180 175.510 0.055 0.000 1.109 84 N CA 0.402 53.483 53.050 0.051 0.000 0.855 84 N CB 0.181 38.698 38.487 0.050 0.000 0.974 84 N HN 0.210 nan 8.380 nan 0.000 0.482 85 D N 0.130 120.574 120.400 0.074 0.000 2.837 85 D HA -0.201 4.443 4.640 0.006 0.000 0.230 85 D C 0.830 177.164 176.300 0.057 0.000 1.152 85 D CA 0.461 54.508 54.000 0.079 0.000 0.736 85 D CB -1.053 39.781 40.800 0.057 0.000 1.084 85 D HN 0.402 nan 8.370 nan 0.000 0.429 86 R N -0.212 120.326 120.500 0.064 0.000 2.297 86 R HA 0.172 4.516 4.340 0.006 0.000 0.197 86 R C 1.944 178.242 176.300 -0.003 0.000 0.943 86 R CA 0.786 56.907 56.100 0.034 0.000 1.038 86 R CB 0.122 30.451 30.300 0.047 0.000 0.957 86 R HN 0.339 nan 8.270 nan 0.000 0.484 87 G N 1.140 109.923 108.800 -0.028 0.000 2.189 87 G HA2 -0.270 3.694 3.960 0.006 0.000 0.267 87 G HA3 -0.270 3.694 3.960 0.006 0.000 0.267 87 G C -0.138 174.743 174.900 -0.032 0.000 0.975 87 G CA 0.295 45.279 45.100 -0.194 0.000 0.644 87 G HN 0.354 nan 8.290 nan 0.000 0.537 88 N N -0.326 118.411 118.700 0.061 0.000 2.295 88 N HA 0.596 5.339 4.740 0.006 0.000 0.293 88 N C -0.978 174.613 175.510 0.135 0.000 1.040 88 N CA -0.452 52.651 53.050 0.088 0.000 0.840 88 N CB 1.967 40.488 38.487 0.056 0.000 1.468 88 N HN 0.150 nan 8.380 nan 0.000 0.478 89 I N 1.306 121.972 120.570 0.159 0.000 2.378 89 I HA 0.181 4.354 4.170 0.006 0.000 0.291 89 I C 1.039 177.298 176.117 0.237 0.000 0.992 89 I CA -0.505 60.909 61.300 0.191 0.000 1.154 89 I CB 1.748 39.873 38.000 0.208 0.000 1.315 89 I HN 0.473 nan 8.210 nan 0.000 0.448 90 T N 2.063 116.751 114.554 0.222 0.000 2.816 90 T HA 0.094 4.448 4.350 0.006 0.000 0.282 90 T C 1.092 175.966 174.700 0.289 0.000 0.993 90 T CA -0.099 62.148 62.100 0.245 0.000 0.994 90 T CB 0.730 69.695 68.868 0.162 0.000 1.025 90 T HN 0.554 nan 8.240 nan 0.000 0.529 91 Y N 1.737 122.050 120.300 0.022 0.000 2.114 91 Y HA -0.188 4.365 4.550 0.006 0.000 0.282 91 Y C 2.633 178.524 175.900 -0.015 0.000 1.165 91 Y CA 2.558 60.470 58.100 -0.312 0.000 1.148 91 Y CB -1.197 36.884 38.460 -0.631 0.000 0.972 91 Y HN 0.786 nan 8.280 nan 0.000 0.504 92 T N 0.405 114.912 114.554 -0.079 0.000 2.746 92 T HA -0.192 4.162 4.350 0.006 0.000 0.267 92 T C 1.573 176.242 174.700 -0.051 0.000 1.039 92 T CA 1.851 63.885 62.100 -0.109 0.000 1.142 92 T CB -0.254 68.642 68.868 0.047 0.000 0.866 92 T HN 0.502 nan 8.240 nan 0.000 0.444 93 E N 0.129 120.357 120.200 0.048 0.000 2.106 93 E HA -0.053 4.300 4.350 0.006 0.000 0.192 93 E C 1.797 178.473 176.600 0.127 0.000 0.984 93 E CA 0.779 57.233 56.400 0.089 0.000 0.806 93 E CB -0.245 29.527 29.700 0.120 0.000 0.750 93 E HN 0.532 nan 8.360 nan 0.000 0.458 94 F N 1.391 121.346 119.950 0.008 0.000 2.113 94 F HA -0.194 4.337 4.527 0.006 0.000 0.297 94 F C 2.382 178.176 175.800 -0.010 0.000 1.103 94 F CA 1.496 59.525 58.000 0.048 0.000 1.248 94 F CB -0.002 39.108 39.000 0.184 0.000 0.999 94 F HN -0.015 nan 8.300 nan 0.000 0.475 95 M N 0.885 120.408 119.600 -0.127 0.000 2.254 95 M HA 0.078 4.561 4.480 0.006 0.000 0.265 95 M C 1.998 178.275 176.300 -0.038 0.000 1.066 95 M CA 1.945 57.113 55.300 -0.221 0.000 1.123 95 M CB -0.878 31.453 32.600 -0.448 0.000 1.388 95 M HN 0.045 nan 8.290 nan 0.000 0.425 96 A N 0.441 123.295 122.820 0.057 0.000 1.940 96 A HA 0.043 4.366 4.320 0.006 0.000 0.219 96 A C 2.358 180.102 177.584 0.266 0.000 1.176 96 A CA 1.732 53.920 52.037 0.253 0.000 0.631 96 A CB -1.735 17.336 19.000 0.118 0.000 0.814 96 A HN 0.686 nan 8.150 nan 0.000 0.446 97 G N -2.256 106.577 108.800 0.054 0.000 2.683 97 G HA2 0.018 3.981 3.960 0.006 0.000 0.213 97 G HA3 0.018 3.981 3.960 0.006 0.000 0.213 97 G C 1.207 176.064 174.900 -0.072 0.000 1.142 97 G CA 1.059 46.162 45.100 0.005 0.000 0.793 97 G HN 0.521 nan 8.290 nan 0.000 0.534 98 C N -1.109 118.089 119.300 -0.169 0.000 2.674 98 C HA 0.335 4.798 4.460 0.006 0.000 0.276 98 C C 0.767 175.677 174.990 -0.133 0.000 1.300 98 C CA -0.942 57.947 59.018 -0.217 0.000 1.732 98 C CB -0.777 26.732 27.740 -0.386 0.000 2.076 98 C HN 0.403 nan 8.230 nan 0.000 0.548 99 Y N 2.096 122.239 120.300 -0.261 0.000 2.304 99 Y HA 0.340 4.893 4.550 0.005 0.000 0.328 99 Y C 0.761 176.298 175.900 -0.605 0.000 1.123 99 Y CA -0.499 57.300 58.100 -0.502 0.000 1.218 99 Y CB 0.288 38.282 38.460 -0.776 0.000 1.207 99 Y HN 0.088 nan 8.280 nan 0.000 0.495 100 R N 5.589 125.408 120.500 -1.135 0.000 2.309 100 R HA 0.004 4.347 4.340 0.006 0.000 0.331 100 R C -0.442 175.385 176.300 -0.788 0.000 1.116 100 R CA 0.061 55.692 56.100 -0.782 0.000 0.970 100 R CB -0.109 29.776 30.300 -0.692 0.000 1.024 100 R HN 0.990 nan 8.270 nan 0.000 0.472 101 W N 2.934 124.153 121.300 -0.135 0.000 2.770 101 W HA 0.035 4.698 4.660 0.005 0.000 0.256 101 W C 0.870 177.370 176.519 -0.031 0.000 1.291 101 W CA -0.083 57.275 57.345 0.023 0.000 1.396 101 W CB 0.197 29.697 29.460 0.067 0.000 1.114 101 W HN 0.365 nan 8.180 nan 0.000 0.637 102 K N 2.177 122.614 120.400 0.062 0.000 2.511 102 K HA 0.066 4.390 4.320 0.006 0.000 0.280 102 K C 0.951 177.547 176.600 -0.006 0.000 1.008 102 K CA 1.513 57.811 56.287 0.018 0.000 1.050 102 K CB -0.333 32.145 32.500 -0.036 0.000 0.889 102 K HN 0.287 nan 8.250 nan 0.000 0.484 103 N N 1.774 120.482 118.700 0.013 0.000 2.800 103 N HA -0.236 4.507 4.740 0.006 0.000 0.250 103 N C 0.259 175.772 175.510 0.006 0.000 1.078 103 N CA 1.031 54.078 53.050 -0.005 0.000 0.804 103 N CB -2.309 36.158 38.487 -0.034 0.000 1.135 103 N HN 0.597 nan 8.380 nan 0.000 0.565 108 F N 0.966 121.014 119.950 0.164 0.000 2.126 108 F HA 0.064 4.594 4.527 0.005 0.000 0.299 108 F C 2.375 178.336 175.800 0.269 0.000 1.096 108 F CA 1.535 59.644 58.000 0.182 0.000 1.255 108 F CB -0.327 38.764 39.000 0.152 0.000 0.997 108 F HN 0.466 nan 8.300 nan 0.000 0.479 109 L N -0.727 120.826 121.223 0.550 0.000 2.109 109 L HA -0.157 4.186 4.340 0.006 0.000 0.207 109 L C 2.579 179.895 176.870 0.744 0.000 1.086 109 L CA 0.885 56.132 54.840 0.678 0.000 0.760 109 L CB -0.473 41.961 42.059 0.625 0.000 0.910 109 L HN -0.030 nan 8.230 nan 0.000 0.437 110 K N 0.521 121.178 120.400 0.428 0.000 2.025 110 K HA -0.091 4.232 4.320 0.006 0.000 0.207 110 K C 2.098 178.747 176.600 0.081 0.000 1.049 110 K CA 1.558 57.824 56.287 -0.036 0.000 0.933 110 K CB -0.271 32.027 32.500 -0.335 0.000 0.714 110 K HN 0.242 nan 8.250 nan 0.000 0.438 111 A N 0.829 123.717 122.820 0.114 0.000 1.933 111 A HA -0.085 4.239 4.320 0.006 0.000 0.218 111 A C 2.344 180.015 177.584 0.145 0.000 1.175 111 A CA 2.083 54.175 52.037 0.092 0.000 0.628 111 A CB -0.576 18.456 19.000 0.052 0.000 0.814 111 A HN 0.339 nan 8.150 nan 0.000 0.444 112 A N -1.066 121.903 122.820 0.248 0.000 1.877 112 A HA -0.041 4.282 4.320 0.006 0.000 0.216 112 A C 2.060 179.705 177.584 0.102 0.000 1.186 112 A CA 1.534 53.718 52.037 0.246 0.000 0.620 112 A CB -0.792 18.461 19.000 0.422 0.000 0.822 112 A HN 0.672 nan 8.150 nan 0.000 0.443 113 F N 1.504 121.385 119.950 -0.115 0.000 2.091 113 F HA -0.266 4.265 4.527 0.006 0.000 0.299 113 F C 2.085 177.762 175.800 -0.205 0.000 1.103 113 F CA 2.227 59.973 58.000 -0.424 0.000 1.228 113 F CB -0.196 38.616 39.000 -0.312 0.000 0.984 113 F HN 0.214 nan 8.300 nan 0.000 0.477 114 N N 0.712 119.459 118.700 0.078 0.000 2.166 114 N HA -0.161 4.582 4.740 0.006 0.000 0.186 114 N C 1.750 177.214 175.510 -0.078 0.000 1.019 114 N CA 1.357 54.410 53.050 0.004 0.000 0.856 114 N CB -0.383 38.127 38.487 0.038 0.000 0.993 114 N HN 0.397 nan 8.380 nan 0.000 0.426 115 K N 0.446 120.816 120.400 -0.050 0.000 2.097 115 K HA 0.001 4.324 4.320 0.006 0.000 0.206 115 K C 1.974 178.513 176.600 -0.101 0.000 1.049 115 K CA 0.768 57.026 56.287 -0.049 0.000 0.933 115 K CB -0.051 32.450 32.500 0.002 0.000 0.717 115 K HN 0.201 nan 8.250 nan 0.000 0.442 116 I N 0.800 121.261 120.570 -0.181 0.000 2.406 116 I HA -0.158 4.015 4.170 0.006 0.000 0.249 116 I C 0.932 176.898 176.117 -0.252 0.000 1.122 116 I CA 0.494 61.665 61.300 -0.216 0.000 1.431 116 I CB -0.082 37.752 38.000 -0.277 0.000 1.087 116 I HN 0.042 nan 8.210 nan 0.000 0.424 117 D N 1.783 121.957 120.400 -0.377 0.000 2.489 117 D HA -0.012 4.631 4.640 0.006 0.000 0.237 117 D C 1.182 177.400 176.300 -0.137 0.000 1.212 117 D CA 0.341 54.165 54.000 -0.293 0.000 1.058 117 D CB 0.323 40.877 40.800 -0.410 0.000 1.098 117 D HN 0.085 nan 8.370 nan 0.000 0.509 118 K N 0.983 121.326 120.400 -0.095 0.000 2.074 118 K HA -0.130 4.194 4.320 0.006 0.000 0.209 118 K C 0.683 177.259 176.600 -0.040 0.000 1.048 118 K CA 1.193 57.443 56.287 -0.062 0.000 0.926 118 K CB 0.212 32.680 32.500 -0.053 0.000 0.713 118 K HN 0.379 nan 8.250 nan 0.000 0.444 119 D N 0.604 120.989 120.400 -0.026 0.000 2.325 119 D HA -0.003 4.640 4.640 0.006 0.000 0.225 119 D C -0.509 175.798 176.300 0.010 0.000 1.096 119 D CA 0.264 54.261 54.000 -0.005 0.000 0.844 119 D CB 0.353 41.156 40.800 0.006 0.000 0.925 119 D HN 0.189 nan 8.370 nan 0.000 0.513 120 E N 0.405 120.607 120.200 0.003 0.000 2.440 120 E HA -0.250 4.103 4.350 0.006 0.000 0.246 120 E C -0.193 176.443 176.600 0.060 0.000 1.165 120 E CA 0.762 57.176 56.400 0.023 0.000 0.726 120 E CB -1.254 28.455 29.700 0.015 0.000 1.271 120 E HN 0.524 nan 8.360 nan 0.000 0.397 121 D N -1.056 119.397 120.400 0.088 0.000 2.339 121 D HA 0.203 4.846 4.640 0.006 0.000 0.217 121 D C 1.377 177.815 176.300 0.231 0.000 1.050 121 D CA 0.292 54.380 54.000 0.146 0.000 0.856 121 D CB 0.430 41.319 40.800 0.149 0.000 0.922 121 D HN 0.318 nan 8.370 nan 0.000 0.518 122 G N -0.757 108.162 108.800 0.198 0.000 2.159 122 G HA2 -0.282 3.681 3.960 0.006 0.000 0.256 122 G HA3 -0.282 3.681 3.960 0.006 0.000 0.256 122 G C -0.391 174.571 174.900 0.103 0.000 0.977 122 G CA 0.127 45.337 45.100 0.183 0.000 0.652 122 G HN 0.406 nan 8.290 nan 0.000 0.531 123 Y N -0.744 119.709 120.300 0.254 0.000 2.442 123 Y HA 0.630 5.183 4.550 0.004 0.000 0.344 123 Y C 0.572 176.523 175.900 0.085 0.000 0.976 123 Y CA -1.126 57.129 58.100 0.258 0.000 1.040 123 Y CB 1.543 40.117 38.460 0.189 0.000 1.228 123 Y HN 0.069 nan 8.280 nan 0.000 0.451 124 I N 3.852 124.552 120.570 0.218 0.000 2.308 124 I HA 0.169 4.343 4.170 0.006 0.000 0.293 124 I C 0.178 176.493 176.117 0.330 0.000 1.078 124 I CA -0.142 61.211 61.300 0.089 0.000 1.292 124 I CB 0.318 38.289 38.000 -0.047 0.000 1.423 124 I HN 0.640 nan 8.210 nan 0.000 0.493 125 S N 6.036 121.891 115.700 0.260 0.000 2.681 125 S HA 0.283 4.756 4.470 0.006 0.000 0.270 125 S C 1.131 175.931 174.600 0.332 0.000 1.209 125 S CA -0.755 57.597 58.200 0.253 0.000 0.988 125 S CB 1.754 65.021 63.200 0.112 0.000 1.006 125 S HN 0.556 nan 8.310 nan 0.000 0.558 126 K N 0.799 121.225 120.400 0.044 0.000 2.063 126 K HA -0.143 4.180 4.320 0.006 0.000 0.208 126 K C 2.369 179.025 176.600 0.094 0.000 1.048 126 K CA 1.992 58.245 56.287 -0.056 0.000 0.928 126 K CB -0.910 31.419 32.500 -0.285 0.000 0.713 126 K HN 0.814 nan 8.250 nan 0.000 0.442 127 S N 0.560 116.290 115.700 0.051 0.000 2.423 127 S HA -0.117 4.357 4.470 0.006 0.000 0.231 127 S C 1.437 176.070 174.600 0.055 0.000 1.014 127 S CA 1.200 59.425 58.200 0.042 0.000 0.965 127 S CB -0.136 63.074 63.200 0.016 0.000 0.785 127 S HN 0.210 nan 8.310 nan 0.000 0.495 128 D N 1.620 122.065 120.400 0.075 0.000 2.178 128 D HA -0.005 4.638 4.640 0.006 0.000 0.201 128 D C 1.891 178.221 176.300 0.050 0.000 0.980 128 D CA 0.868 54.892 54.000 0.041 0.000 0.842 128 D CB -0.152 40.659 40.800 0.018 0.000 0.948 128 D HN 0.390 nan 8.370 nan 0.000 0.472 129 I N 0.569 121.214 120.570 0.125 0.000 2.406 129 I HA -0.130 4.043 4.170 0.006 0.000 0.249 129 I C 2.508 178.668 176.117 0.072 0.000 1.122 129 I CA 0.468 61.824 61.300 0.093 0.000 1.431 129 I CB -0.984 37.146 38.000 0.217 0.000 1.087 129 I HN -0.110 nan 8.210 nan 0.000 0.424 130 V N 0.546 120.514 119.914 0.091 0.000 2.324 130 V HA -0.301 3.822 4.120 0.006 0.000 0.250 130 V C 2.775 178.910 176.094 0.069 0.000 1.060 130 V CA 2.256 64.597 62.300 0.068 0.000 1.042 130 V CB -0.822 31.033 31.823 0.054 0.000 0.650 130 V HN 0.437 nan 8.190 nan 0.000 0.450 131 S N -0.433 115.299 115.700 0.052 0.000 2.371 131 S HA -0.147 4.327 4.470 0.006 0.000 0.224 131 S C 1.943 176.610 174.600 0.111 0.000 1.029 131 S CA 1.551 59.777 58.200 0.042 0.000 0.978 131 S CB -0.344 62.843 63.200 -0.021 0.000 0.833 131 S HN 0.419 nan 8.310 nan 0.000 0.466 132 L N 2.400 123.663 121.223 0.067 0.000 2.081 132 L HA -0.023 4.320 4.340 0.006 0.000 0.212 132 L C 1.886 178.811 176.870 0.091 0.000 1.080 132 L CA 2.105 56.986 54.840 0.068 0.000 0.754 132 L CB -0.561 41.491 42.059 -0.012 0.000 0.893 132 L HN 0.424 nan 8.230 nan 0.000 0.433 133 V N -2.902 117.049 119.914 0.062 0.000 3.342 133 V HA 0.062 4.186 4.120 0.006 0.000 0.322 133 V C 2.135 178.224 176.094 -0.008 0.000 1.370 133 V CA 0.393 62.697 62.300 0.006 0.000 1.170 133 V CB -1.302 30.513 31.823 -0.014 0.000 1.101 133 V HN 0.666 nan 8.190 nan 0.000 0.442 134 H N 2.565 121.627 119.070 -0.013 0.000 2.456 134 H HA -0.112 4.448 4.556 0.005 0.000 0.296 134 H C 1.022 176.345 175.328 -0.008 0.000 1.079 134 H CA 1.817 57.860 56.048 -0.009 0.000 1.322 134 H CB -0.285 29.471 29.762 -0.010 0.000 1.388 134 H HN 0.673 nan 8.280 nan 0.000 0.538 135 D N 0.230 120.150 120.400 -0.800 0.000 2.427 135 D HA 0.134 4.778 4.640 0.006 0.000 0.224 135 D C -0.124 176.038 176.300 -0.229 0.000 1.157 135 D CA -0.398 53.293 54.000 -0.515 0.000 0.828 135 D CB 0.262 40.712 40.800 -0.584 0.000 0.974 135 D HN 0.063 nan 8.370 nan 0.000 0.498 136 K N 0.039 120.345 120.400 -0.156 0.000 2.375 136 K HA 0.207 4.530 4.320 0.006 0.000 0.249 136 K C 0.316 176.886 176.600 -0.051 0.000 0.942 136 K CA -0.909 55.328 56.287 -0.083 0.000 0.806 136 K CB 2.725 35.186 32.500 -0.065 0.000 1.227 136 K HN -0.134 nan 8.250 nan 0.000 0.430 137 V N 2.622 122.516 119.914 -0.033 0.000 3.241 137 V HA -0.030 4.093 4.120 0.006 0.000 0.269 137 V C 0.684 176.772 176.094 -0.009 0.000 1.151 137 V CA 0.737 63.026 62.300 -0.018 0.000 1.158 137 V CB -0.559 31.256 31.823 -0.013 0.000 0.764 137 V HN 0.512 nan 8.190 nan 0.000 0.508 138 L N 1.956 123.173 121.223 -0.010 0.000 2.516 138 L HA 0.182 4.526 4.340 0.006 0.000 0.288 138 L C 0.426 177.301 176.870 0.009 0.000 1.246 138 L CA 0.562 55.402 54.840 -0.000 0.000 0.844 138 L CB -0.156 41.900 42.059 -0.005 0.000 1.106 138 L HN 0.482 nan 8.230 nan 0.000 0.509 139 D N -0.933 119.478 120.400 0.018 0.000 2.758 139 D HA 0.116 4.760 4.640 0.006 0.000 0.262 139 D C 0.312 176.634 176.300 0.037 0.000 1.113 139 D CA -0.692 53.322 54.000 0.024 0.000 1.114 139 D CB 0.292 41.104 40.800 0.019 0.000 1.363 139 D HN 0.313 nan 8.370 nan 0.000 0.617 140 N N -0.881 117.840 118.700 0.035 0.000 2.331 140 N HA -0.152 4.591 4.740 0.006 0.000 0.180 140 N C 1.134 176.677 175.510 0.054 0.000 1.019 140 N CA 0.579 53.654 53.050 0.043 0.000 0.881 140 N CB -0.094 38.410 38.487 0.028 0.000 0.972 140 N HN 0.367 nan 8.380 nan 0.000 0.435 141 N N 1.739 120.466 118.700 0.046 0.000 2.069 141 N HA -0.149 4.595 4.740 0.006 0.000 0.191 141 N C 1.084 176.636 175.510 0.071 0.000 1.031 141 N CA 1.530 54.610 53.050 0.050 0.000 0.852 141 N CB -0.219 38.290 38.487 0.037 0.000 1.018 141 N HN 0.158 nan 8.380 nan 0.000 0.423 142 D N 0.119 120.559 120.400 0.067 0.000 2.123 142 D HA -0.147 4.496 4.640 0.006 0.000 0.196 142 D C 2.054 178.433 176.300 0.132 0.000 0.992 142 D CA 1.053 55.100 54.000 0.079 0.000 0.833 142 D CB -0.238 40.592 40.800 0.050 0.000 0.954 142 D HN 0.435 nan 8.370 nan 0.000 0.455 143 I N 1.365 122.022 120.570 0.145 0.000 2.179 143 I HA -0.230 3.944 4.170 0.006 0.000 0.242 143 I C 2.084 178.425 176.117 0.372 0.000 1.088 143 I CA 1.009 62.461 61.300 0.253 0.000 1.357 143 I CB -0.175 37.956 38.000 0.219 0.000 1.051 143 I HN -0.157 nan 8.210 nan 0.000 0.409 144 D N 0.942 121.480 120.400 0.230 0.000 2.104 144 D HA -0.164 4.479 4.640 0.006 0.000 0.194 144 D C 1.902 178.321 176.300 0.199 0.000 0.994 144 D CA 1.189 55.307 54.000 0.198 0.000 0.830 144 D CB -0.474 40.384 40.800 0.097 0.000 0.959 144 D HN 0.288 nan 8.370 nan 0.000 0.452 145 N N 0.507 119.300 118.700 0.155 0.000 2.061 145 N HA -0.195 4.548 4.740 0.006 0.000 0.193 145 N C 1.726 177.297 175.510 0.102 0.000 1.030 145 N CA 0.586 53.705 53.050 0.115 0.000 0.856 145 N CB -0.811 37.738 38.487 0.103 0.000 1.023 145 N HN 0.281 nan 8.380 nan 0.000 0.424 146 F N 0.334 120.283 119.950 -0.003 0.000 2.134 146 F HA -0.115 4.416 4.527 0.006 0.000 0.299 146 F C 1.944 177.578 175.800 -0.276 0.000 1.097 146 F CA 1.191 59.095 58.000 -0.161 0.000 1.264 146 F CB -0.303 38.599 39.000 -0.163 0.000 1.001 146 F HN -0.101 nan 8.300 nan 0.000 0.479 147 F N 0.430 120.239 119.950 -0.235 0.000 2.186 147 F HA -0.138 4.392 4.527 0.005 0.000 0.299 147 F C 2.090 177.735 175.800 -0.260 0.000 1.090 147 F CA 1.260 59.071 58.000 -0.317 0.000 1.307 147 F CB -0.569 38.416 39.000 -0.025 0.000 1.019 147 F HN -0.061 nan 8.300 nan 0.000 0.489 148 L N -1.180 120.062 121.223 0.033 0.000 2.046 148 L HA -0.228 4.115 4.340 0.006 0.000 0.208 148 L C 2.496 179.310 176.870 -0.093 0.000 1.077 148 L CA 1.236 56.089 54.840 0.022 0.000 0.747 148 L CB -0.876 41.210 42.059 0.045 0.000 0.896 148 L HN 0.014 nan 8.230 nan 0.000 0.432 149 S N -0.382 115.188 115.700 -0.216 0.000 2.353 149 S HA -0.176 4.297 4.470 0.006 0.000 0.222 149 S C 2.060 176.404 174.600 -0.426 0.000 1.035 149 S CA 1.422 59.467 58.200 -0.258 0.000 1.025 149 S CB -0.383 62.655 63.200 -0.270 0.000 0.902 149 S HN 0.159 nan 8.310 nan 0.000 0.440 150 V N 1.369 120.739 119.914 -0.906 0.000 2.324 150 V HA -0.236 3.887 4.120 0.006 0.000 0.250 150 V C 1.787 177.653 176.094 -0.380 0.000 1.060 150 V CA 1.976 63.774 62.300 -0.837 0.000 1.042 150 V CB -0.782 30.340 31.823 -1.169 0.000 0.650 150 V HN 0.599 nan 8.190 nan 0.000 0.450 151 H N -0.901 118.066 119.070 -0.171 0.000 2.548 151 H HA 0.235 4.795 4.556 0.006 0.000 0.265 151 H C 2.046 177.354 175.328 -0.033 0.000 0.969 151 H CA 0.509 56.523 56.048 -0.058 0.000 1.155 151 H CB 0.089 29.845 29.762 -0.011 0.000 1.394 151 H HN 0.535 nan 8.280 nan 0.000 0.570 152 S N 0.700 116.432 115.700 0.052 0.000 2.743 152 S HA 0.289 4.762 4.470 0.006 0.000 0.230 152 S C 0.512 175.135 174.600 0.038 0.000 0.950 152 S CA 0.193 58.419 58.200 0.043 0.000 0.976 152 S CB -0.149 63.069 63.200 0.029 0.000 0.779 152 S HN 0.164 nan 8.310 nan 0.000 0.487 164 N N 3.611 122.310 118.700 -0.002 0.000 3.131 164 N HA 0.494 5.238 4.740 0.006 0.000 0.312 164 N C -0.333 175.276 175.510 0.166 0.000 1.433 164 N CA 0.041 53.125 53.050 0.057 0.000 1.141 164 N CB 0.188 38.581 38.487 -0.156 0.000 1.431 164 N HN 0.759 nan 8.380 nan 0.000 0.523 165 K N 0.028 120.659 120.400 0.386 0.000 2.444 165 K HA 0.557 4.880 4.320 0.006 0.000 0.252 165 K C -0.855 176.109 176.600 0.608 0.000 0.993 165 K CA -0.814 55.755 56.287 0.471 0.000 0.847 165 K CB 2.296 34.962 32.500 0.278 0.000 1.340 165 K HN -0.012 nan 8.250 nan 0.000 0.446 166 I N 1.532 122.439 120.570 0.562 0.000 2.468 166 I HA 0.118 4.291 4.170 0.006 0.000 0.285 166 I C 0.115 176.508 176.117 0.459 0.000 1.039 166 I CA -0.598 60.956 61.300 0.425 0.000 1.074 166 I CB 2.076 40.211 38.000 0.225 0.000 1.228 166 I HN 0.704 nan 8.210 nan 0.000 0.436 167 S N 4.984 120.863 115.700 0.299 0.000 2.624 167 S HA 0.238 4.712 4.470 0.006 0.000 0.263 167 S C 0.978 175.580 174.600 0.004 0.000 1.287 167 S CA -0.289 57.919 58.200 0.012 0.000 0.990 167 S CB 0.788 63.958 63.200 -0.051 0.000 0.950 167 S HN 0.648 nan 8.310 nan 0.000 0.561 168 F N 0.997 120.604 119.950 -0.572 0.000 2.171 168 F HA -0.102 4.428 4.527 0.004 0.000 0.300 168 F C 2.629 178.306 175.800 -0.205 0.000 1.090 168 F CA 1.909 59.399 58.000 -0.849 0.000 1.293 168 F CB -0.272 38.127 39.000 -1.000 0.000 1.013 168 F HN 0.674 nan 8.300 nan 0.000 0.486 169 Q N 0.957 120.576 119.800 -0.301 0.000 2.046 169 Q HA -0.197 4.147 4.340 0.006 0.000 0.200 169 Q C 1.976 177.852 176.000 -0.206 0.000 0.975 169 Q CA 2.226 57.859 55.803 -0.283 0.000 0.836 169 Q CB -0.278 28.400 28.738 -0.100 0.000 0.896 169 Q HN 0.576 nan 8.270 nan 0.000 0.428 170 E N -0.946 119.210 120.200 -0.073 0.000 2.106 170 E HA -0.155 4.198 4.350 0.006 0.000 0.192 170 E C 1.688 178.273 176.600 -0.026 0.000 0.984 170 E CA 0.886 57.274 56.400 -0.021 0.000 0.806 170 E CB -0.267 29.472 29.700 0.064 0.000 0.750 170 E HN 0.388 nan 8.360 nan 0.000 0.458 171 F N 2.339 122.215 119.950 -0.123 0.000 2.075 171 F HA -0.202 4.328 4.527 0.005 0.000 0.297 171 F C 2.339 178.058 175.800 -0.134 0.000 1.113 171 F CA 1.553 59.533 58.000 -0.032 0.000 1.218 171 F CB 0.063 39.184 39.000 0.201 0.000 0.984 171 F HN -0.228 nan 8.300 nan 0.000 0.472 172 K N 0.268 120.426 120.400 -0.403 0.000 2.063 172 K HA -0.219 4.105 4.320 0.006 0.000 0.208 172 K C 1.682 178.047 176.600 -0.391 0.000 1.048 172 K CA 2.119 58.094 56.287 -0.520 0.000 0.928 172 K CB -0.483 31.575 32.500 -0.737 0.000 0.713 172 K HN 0.282 nan 8.250 nan 0.000 0.442 173 D N -0.348 119.877 120.400 -0.291 0.000 2.117 173 D HA -0.175 4.469 4.640 0.006 0.000 0.197 173 D C 1.729 177.883 176.300 -0.243 0.000 0.987 173 D CA 0.983 54.853 54.000 -0.216 0.000 0.829 173 D CB -0.404 40.316 40.800 -0.132 0.000 0.961 173 D HN 0.292 nan 8.370 nan 0.000 0.460 174 Y N 0.991 121.084 120.300 -0.345 0.000 2.114 174 Y HA -0.210 4.343 4.550 0.005 0.000 0.284 174 Y C 2.190 177.805 175.900 -0.475 0.000 1.143 174 Y CA 1.489 59.370 58.100 -0.366 0.000 1.135 174 Y CB -0.187 38.048 38.460 -0.375 0.000 0.980 174 Y HN -0.176 nan 8.280 nan 0.000 0.499 175 M N -0.069 119.118 119.600 -0.687 0.000 2.086 175 M HA -0.217 4.267 4.480 0.006 0.000 0.261 175 M C 2.326 177.780 176.300 -1.409 0.000 1.067 175 M CA 1.537 56.255 55.300 -0.970 0.000 1.116 175 M CB -1.430 30.702 32.600 -0.780 0.000 1.348 175 M HN 0.399 nan 8.290 nan 0.000 0.407 176 L N 0.220 120.878 121.223 -0.942 0.000 2.079 176 L HA -0.222 4.122 4.340 0.006 0.000 0.210 176 L C 2.593 179.119 176.870 -0.573 0.000 1.081 176 L CA 1.625 56.044 54.840 -0.702 0.000 0.752 176 L CB -0.791 41.101 42.059 -0.278 0.000 0.896 176 L HN 0.429 nan 8.230 nan 0.000 0.433 177 S N -1.652 113.728 115.700 -0.533 0.000 2.507 177 S HA -0.134 4.340 4.470 0.006 0.000 0.235 177 S C 1.758 176.112 174.600 -0.410 0.000 0.988 177 S CA 1.192 59.160 58.200 -0.386 0.000 0.944 177 S CB -0.612 62.389 63.200 -0.331 0.000 0.762 177 S HN 0.595 nan 8.310 nan 0.000 0.526 178 T N -2.175 111.982 114.554 -0.662 0.000 3.040 178 T HA 0.378 4.732 4.350 0.006 0.000 0.250 178 T C 0.310 174.840 174.700 -0.284 0.000 1.058 178 T CA -0.598 61.171 62.100 -0.552 0.000 0.988 178 T CB -0.387 67.922 68.868 -0.933 0.000 0.993 178 T HN 0.181 nan 8.240 nan 0.000 0.519 179 F N 0.000 119.820 119.950 -0.216 0.000 2.286 179 F HA 0.000 4.530 4.527 0.006 0.000 0.279 179 F CA 0.000 57.924 58.000 -0.127 0.000 1.383 179 F CB 0.000 38.929 39.000 -0.119 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574