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 3lcm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKILIVYTHP NPTSFNAEIL KQVQTNLSKE HTVSTLDLYA EHFDPVLQFN DATA SEQUENCE ETHKRRDLAK VAEMEKYRDL VTWADHLIFI FPIWWSGMPA ILKGFIDRVF DATA SEQUENCE VADFAYSYKK VGLEGHLQGK SAWIITTHNT PSFAMPFVQD YGKVLKKQIL DATA SEQUENCE KPCAISPVKL TELTSIEKIS DDERQKLLHK VAQITRNI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.157 122.427 120.400 -0.217 0.000 2.248 2 K HA 0.676 4.995 4.320 -0.001 0.000 0.281 2 K C -1.217 175.155 176.600 -0.381 0.000 1.054 2 K CA -0.196 55.784 56.287 -0.511 0.000 0.903 2 K CB 0.916 32.677 32.500 -1.232 0.000 1.077 2 K HN 0.481 nan 8.250 nan 0.000 0.474 3 I N 4.252 124.766 120.570 -0.092 0.000 2.436 3 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 3 I C -0.962 175.326 176.117 0.286 0.000 1.010 3 I CA -1.205 60.149 61.300 0.090 0.000 1.098 3 I CB 1.514 39.577 38.000 0.106 0.000 1.266 3 I HN 0.332 nan 8.210 nan 0.000 0.434 4 L N 8.195 129.555 121.223 0.228 0.000 2.280 4 L HA 0.545 4.885 4.340 -0.001 0.000 0.287 4 L C -0.598 176.278 176.870 0.010 0.000 1.023 4 L CA -0.058 54.914 54.840 0.221 0.000 0.819 4 L CB 0.876 43.091 42.059 0.260 0.000 1.212 4 L HN 0.398 nan 8.230 nan 0.000 0.420 5 I N 6.125 126.695 120.570 0.000 0.000 2.312 5 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 5 I C -0.414 175.618 176.117 -0.142 0.000 1.031 5 I CA -0.650 60.599 61.300 -0.086 0.000 1.293 5 I CB 1.182 39.160 38.000 -0.037 0.000 1.403 5 I HN 0.264 nan 8.210 nan 0.000 0.484 6 V N 7.599 127.326 119.914 -0.313 0.000 2.320 6 V HA 0.140 4.259 4.120 -0.001 0.000 0.265 6 V C -0.463 175.551 176.094 -0.133 0.000 1.048 6 V CA -0.616 61.472 62.300 -0.353 0.000 0.865 6 V CB 0.191 31.611 31.823 -0.671 0.000 1.043 6 V HN 0.487 nan 8.190 nan 0.000 0.474 7 Y N 3.809 124.004 120.300 -0.175 0.000 2.341 7 Y HA 0.631 5.181 4.550 -0.001 0.000 0.337 7 Y C 0.212 176.095 175.900 -0.030 0.000 1.014 7 Y CA -0.419 57.634 58.100 -0.079 0.000 1.111 7 Y CB 1.918 40.338 38.460 -0.068 0.000 1.194 7 Y HN 0.543 nan 8.280 nan 0.000 0.462 8 T N 6.969 121.176 114.554 -0.578 0.000 3.068 8 T HA 0.252 4.602 4.350 -0.001 0.000 0.364 8 T C -1.622 172.788 174.700 -0.483 0.000 1.161 8 T CA -0.445 61.407 62.100 -0.414 0.000 1.155 8 T CB -0.328 68.404 68.868 -0.227 0.000 1.060 8 T HN 0.667 nan 8.240 nan 0.000 0.513 9 H N 3.393 122.036 119.070 -0.712 0.000 3.086 9 H HA 0.253 4.808 4.556 -0.001 0.000 0.353 9 H C -2.475 172.372 175.328 -0.802 0.000 1.134 9 H CA -1.598 54.093 56.048 -0.595 0.000 1.248 9 H CB 3.119 32.652 29.762 -0.382 0.000 1.878 9 H HN 0.142 nan 8.280 nan 0.000 0.527 10 P HA -0.084 nan 4.420 nan 0.000 0.225 10 P C 0.229 177.416 177.300 -0.188 0.000 1.156 10 P CA 0.623 63.102 63.100 -1.035 0.000 0.787 10 P CB 0.686 31.956 31.700 -0.717 0.000 0.802 11 N N 0.319 119.146 118.700 0.212 0.000 2.444 11 N HA 0.208 4.947 4.740 -0.001 0.000 0.262 11 N C -2.013 173.580 175.510 0.138 0.000 0.974 11 N CA -2.624 50.539 53.050 0.189 0.000 0.933 11 N CB 1.228 39.850 38.487 0.226 0.000 1.137 11 N HN -0.244 nan 8.380 nan 0.000 0.498 12 P HA -0.052 nan 4.420 nan 0.000 0.221 12 P C 0.236 177.552 177.300 0.027 0.000 1.145 12 P CA 1.286 64.434 63.100 0.081 0.000 0.795 12 P CB 0.159 31.896 31.700 0.062 0.000 0.775 13 T N -4.454 110.110 114.554 0.016 0.000 3.269 13 T HA 0.301 4.650 4.350 -0.001 0.000 0.269 13 T C 0.532 175.218 174.700 -0.024 0.000 0.993 13 T CA -0.530 61.567 62.100 -0.005 0.000 0.909 13 T CB -0.760 68.114 68.868 0.009 0.000 1.115 13 T HN 0.035 nan 8.240 nan 0.000 0.543 14 S N 0.214 115.861 115.700 -0.088 0.000 2.641 14 S HA 0.463 4.932 4.470 -0.001 0.000 0.261 14 S C 0.760 175.303 174.600 -0.095 0.000 1.257 14 S CA -0.815 57.274 58.200 -0.186 0.000 0.983 14 S CB 0.315 63.058 63.200 -0.762 0.000 0.990 14 S HN 0.169 nan 8.310 nan 0.000 0.572 15 F N 1.317 121.155 119.950 -0.187 0.000 2.186 15 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 15 F C 2.184 177.915 175.800 -0.116 0.000 1.090 15 F CA 1.494 59.424 58.000 -0.116 0.000 1.307 15 F CB -0.622 38.333 39.000 -0.075 0.000 1.019 15 F HN 0.621 nan 8.300 nan 0.000 0.489 16 N N 0.342 118.942 118.700 -0.168 0.000 2.166 16 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 16 N C 1.986 177.475 175.510 -0.036 0.000 1.019 16 N CA 1.117 54.096 53.050 -0.117 0.000 0.856 16 N CB -0.245 38.241 38.487 -0.001 0.000 0.993 16 N HN 0.392 nan 8.380 nan 0.000 0.426 17 A N 1.218 124.002 122.820 -0.061 0.000 1.933 17 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 17 A C 2.100 179.536 177.584 -0.246 0.000 1.175 17 A CA 1.482 53.437 52.037 -0.136 0.000 0.628 17 A CB -0.449 18.510 19.000 -0.067 0.000 0.814 17 A HN 0.244 nan 8.150 nan 0.000 0.444 18 E N 0.508 120.553 120.200 -0.259 0.000 2.110 18 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 18 E C 1.647 178.046 176.600 -0.335 0.000 0.988 18 E CA 1.433 57.665 56.400 -0.280 0.000 0.804 18 E CB -0.438 29.087 29.700 -0.291 0.000 0.745 18 E HN 0.651 nan 8.360 nan 0.000 0.458 19 I N 0.053 120.359 120.570 -0.440 0.000 2.315 19 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 19 I C 2.286 178.248 176.117 -0.259 0.000 1.117 19 I CA 0.650 61.732 61.300 -0.364 0.000 1.404 19 I CB -0.300 37.468 38.000 -0.387 0.000 1.071 19 I HN 0.214 nan 8.210 nan 0.000 0.419 20 L N 1.399 122.453 121.223 -0.282 0.000 2.042 20 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 20 L C 2.663 179.384 176.870 -0.248 0.000 1.076 20 L CA 2.102 56.744 54.840 -0.330 0.000 0.749 20 L CB -0.704 40.936 42.059 -0.698 0.000 0.893 20 L HN 0.050 nan 8.230 nan 0.000 0.432 21 K N -1.174 119.087 120.400 -0.231 0.000 2.097 21 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 21 K C 2.056 178.591 176.600 -0.108 0.000 1.050 21 K CA 1.580 57.773 56.287 -0.157 0.000 0.938 21 K CB -0.491 31.924 32.500 -0.141 0.000 0.718 21 K HN 0.699 nan 8.250 nan 0.000 0.442 22 Q N 0.054 119.786 119.800 -0.114 0.000 2.119 22 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 22 Q C 2.335 178.322 176.000 -0.022 0.000 0.972 22 Q CA 1.773 57.538 55.803 -0.064 0.000 0.847 22 Q CB -0.462 28.235 28.738 -0.068 0.000 0.903 22 Q HN 0.414 nan 8.270 nan 0.000 0.433 23 V N 1.565 121.457 119.914 -0.038 0.000 2.261 23 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 23 V C 2.360 178.473 176.094 0.032 0.000 1.047 23 V CA 1.900 64.215 62.300 0.026 0.000 1.015 23 V CB -0.684 31.127 31.823 -0.019 0.000 0.642 23 V HN 0.363 nan 8.190 nan 0.000 0.446 24 Q N 0.419 120.209 119.800 -0.016 0.000 2.061 24 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 24 Q C 2.369 178.377 176.000 0.014 0.000 0.984 24 Q CA 2.400 58.200 55.803 -0.004 0.000 0.846 24 Q CB -0.566 28.145 28.738 -0.045 0.000 0.902 24 Q HN 0.845 nan 8.270 nan 0.000 0.421 25 T N -1.587 112.966 114.554 -0.002 0.000 2.995 25 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 25 T C 1.368 176.083 174.700 0.025 0.000 1.091 25 T CA 0.972 63.075 62.100 0.005 0.000 1.128 25 T CB -0.021 68.842 68.868 -0.009 0.000 0.891 25 T HN 0.156 nan 8.240 nan 0.000 0.492 26 N N 0.412 119.137 118.700 0.041 0.000 2.254 26 N HA 0.255 4.994 4.740 -0.001 0.000 0.190 26 N C 0.009 175.571 175.510 0.087 0.000 1.107 26 N CA -0.058 53.026 53.050 0.057 0.000 0.869 26 N CB 0.372 38.896 38.487 0.061 0.000 0.983 26 N HN 0.417 nan 8.380 nan 0.000 0.487 27 L N 1.793 123.081 121.223 0.108 0.000 2.410 27 L HA 0.047 4.387 4.340 -0.001 0.000 0.273 27 L C 1.027 178.003 176.870 0.177 0.000 1.144 27 L CA -0.066 54.877 54.840 0.172 0.000 0.863 27 L CB 0.738 42.905 42.059 0.179 0.000 1.140 27 L HN -0.003 nan 8.230 nan 0.000 0.463 28 S N 2.776 118.604 115.700 0.214 0.000 2.593 28 S HA -0.032 4.438 4.470 -0.001 0.000 0.300 28 S C 1.294 175.878 174.600 -0.028 0.000 1.267 28 S CA 0.394 58.606 58.200 0.020 0.000 1.065 28 S CB 0.838 63.933 63.200 -0.175 0.000 0.807 28 S HN 0.699 nan 8.310 nan 0.000 0.499 29 K N 2.821 123.199 120.400 -0.037 0.000 2.515 29 K HA 0.065 4.384 4.320 -0.001 0.000 0.196 29 K C 1.993 178.559 176.600 -0.057 0.000 1.038 29 K CA 1.687 57.963 56.287 -0.019 0.000 0.967 29 K CB -1.706 30.787 32.500 -0.011 0.000 0.780 29 K HN 0.975 nan 8.250 nan 0.000 0.483 30 E N 0.773 120.871 120.200 -0.170 0.000 2.285 30 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 30 E C 0.766 177.253 176.600 -0.190 0.000 0.997 30 E CA 0.211 56.489 56.400 -0.204 0.000 0.845 30 E CB -0.474 29.059 29.700 -0.278 0.000 0.782 30 E HN 0.833 nan 8.360 nan 0.000 0.491 31 H N 0.044 119.132 119.070 0.030 0.000 2.562 31 H HA 0.365 4.921 4.556 -0.001 0.000 0.352 31 H C -0.372 175.007 175.328 0.085 0.000 1.125 31 H CA -0.049 56.024 56.048 0.042 0.000 1.379 31 H CB 1.167 30.955 29.762 0.044 0.000 1.464 31 H HN 0.111 nan 8.280 nan 0.000 0.563 32 T N 3.218 117.924 114.554 0.254 0.000 2.728 32 T HA 0.323 4.673 4.350 -0.001 0.000 0.296 32 T C 0.304 175.252 174.700 0.413 0.000 0.940 32 T CA -0.622 61.663 62.100 0.308 0.000 1.013 32 T CB 0.304 69.413 68.868 0.402 0.000 0.912 32 T HN 0.204 nan 8.240 nan 0.000 0.484 33 V N 3.020 123.124 119.914 0.315 0.000 2.555 33 V HA 0.590 4.710 4.120 -0.001 0.000 0.302 33 V C 0.101 176.315 176.094 0.200 0.000 1.038 33 V CA -0.747 61.726 62.300 0.289 0.000 0.887 33 V CB 2.061 33.991 31.823 0.178 0.000 0.991 33 V HN 0.864 nan 8.190 nan 0.000 0.434 34 S N 2.015 117.834 115.700 0.198 0.000 2.502 34 S HA 0.604 5.074 4.470 -0.001 0.000 0.304 34 S C -0.211 174.418 174.600 0.048 0.000 1.097 34 S CA -0.431 57.783 58.200 0.024 0.000 1.045 34 S CB 1.748 64.859 63.200 -0.148 0.000 1.019 34 S HN 0.802 nan 8.310 nan 0.000 0.481 35 T N 3.531 118.091 114.554 0.010 0.000 2.758 35 T HA 0.413 4.763 4.350 -0.001 0.000 0.285 35 T C -0.861 173.848 174.700 0.014 0.000 0.981 35 T CA -0.360 61.743 62.100 0.005 0.000 0.965 35 T CB 0.717 69.575 68.868 -0.017 0.000 0.927 35 T HN 0.332 nan 8.240 nan 0.000 0.448 36 L N 4.455 125.680 121.223 0.004 0.000 2.283 36 L HA 0.436 4.776 4.340 -0.001 0.000 0.281 36 L C -0.410 176.462 176.870 0.004 0.000 1.033 36 L CA -0.598 54.241 54.840 -0.001 0.000 0.848 36 L CB 0.598 42.623 42.059 -0.056 0.000 1.226 36 L HN 0.464 nan 8.230 nan 0.000 0.429 37 D N 4.541 124.995 120.400 0.089 0.000 2.441 37 D HA 0.116 4.756 4.640 -0.001 0.000 0.221 37 D C 1.187 177.538 176.300 0.085 0.000 1.156 37 D CA -0.054 54.060 54.000 0.189 0.000 0.896 37 D CB 0.687 41.642 40.800 0.259 0.000 1.028 37 D HN 0.615 nan 8.370 nan 0.000 0.509 38 L N 3.219 124.414 121.223 -0.047 0.000 2.042 38 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 38 L C 1.682 178.534 176.870 -0.029 0.000 1.076 38 L CA 1.078 55.837 54.840 -0.134 0.000 0.749 38 L CB -0.428 41.432 42.059 -0.332 0.000 0.893 38 L HN 0.483 nan 8.230 nan 0.000 0.432 39 Y N -0.168 120.123 120.300 -0.015 0.000 2.145 39 Y HA -0.244 4.305 4.550 -0.001 0.000 0.286 39 Y C 2.673 178.617 175.900 0.073 0.000 1.145 39 Y CA 1.383 59.504 58.100 0.034 0.000 1.148 39 Y CB -0.502 37.969 38.460 0.018 0.000 0.981 39 Y HN 0.128 nan 8.280 nan 0.000 0.507 40 A N -0.067 122.895 122.820 0.238 0.000 1.972 40 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 40 A C 1.959 179.629 177.584 0.143 0.000 1.169 40 A CA 1.673 53.815 52.037 0.175 0.000 0.635 40 A CB -0.390 18.706 19.000 0.160 0.000 0.810 40 A HN 0.365 nan 8.150 nan 0.000 0.446 41 E N -1.321 118.968 120.200 0.147 0.000 2.427 41 E HA -0.004 4.345 4.350 -0.001 0.000 0.196 41 E C 0.783 177.475 176.600 0.154 0.000 1.028 41 E CA 0.972 57.477 56.400 0.173 0.000 0.864 41 E CB -1.038 28.809 29.700 0.246 0.000 0.813 41 E HN 1.043 nan 8.360 nan 0.000 0.514 42 H N -0.407 118.732 119.070 0.114 0.000 2.692 42 H HA -0.220 4.335 4.556 -0.001 0.000 0.316 42 H C -0.059 175.304 175.328 0.057 0.000 1.176 42 H CA 0.647 56.735 56.048 0.066 0.000 1.142 42 H CB -3.154 26.642 29.762 0.057 0.000 1.475 42 H HN 0.201 nan 8.280 nan 0.000 0.423 43 F N 1.865 121.765 119.950 -0.084 0.000 2.578 43 F HA 0.392 4.919 4.527 -0.001 0.000 0.381 43 F C 0.586 176.324 175.800 -0.104 0.000 1.069 43 F CA 0.431 58.366 58.000 -0.108 0.000 1.231 43 F CB 0.931 39.818 39.000 -0.189 0.000 1.086 43 F HN 0.617 nan 8.300 nan 0.000 0.564 44 D N 8.837 128.798 120.400 -0.731 0.000 2.393 44 D HA 0.204 4.843 4.640 -0.001 0.000 0.232 44 D C -1.868 174.043 176.300 -0.648 0.000 1.192 44 D CA -2.425 51.264 54.000 -0.518 0.000 0.882 44 D CB 1.087 41.668 40.800 -0.365 0.000 1.038 44 D HN 0.278 nan 8.370 nan 0.000 0.499 45 P HA -0.007 nan 4.420 nan 0.000 0.245 45 P C 0.041 177.326 177.300 -0.024 0.000 1.212 45 P CA -0.054 63.053 63.100 0.011 0.000 0.774 45 P CB 0.331 32.096 31.700 0.109 0.000 0.999 46 V N 2.512 122.368 119.914 -0.095 0.000 2.372 46 V HA 0.085 4.205 4.120 -0.001 0.000 0.261 46 V C 0.596 176.654 176.094 -0.061 0.000 1.055 46 V CA -0.791 61.469 62.300 -0.066 0.000 0.930 46 V CB 0.535 32.310 31.823 -0.080 0.000 1.031 46 V HN -0.032 nan 8.190 nan 0.000 0.479 47 L N 6.421 127.636 121.223 -0.014 0.000 2.360 47 L HA 0.354 4.694 4.340 -0.001 0.000 0.276 47 L C 0.043 176.896 176.870 -0.029 0.000 1.121 47 L CA 0.750 55.607 54.840 0.029 0.000 0.845 47 L CB 0.616 42.749 42.059 0.123 0.000 1.143 47 L HN 0.585 nan 8.230 nan 0.000 0.452 48 Q N 6.250 126.040 119.800 -0.017 0.000 2.333 48 Q HA 0.551 4.890 4.340 -0.001 0.000 0.267 48 Q C -1.301 174.722 176.000 0.038 0.000 1.012 48 Q CA -0.310 55.431 55.803 -0.104 0.000 0.824 48 Q CB 2.387 31.045 28.738 -0.134 0.000 1.290 48 Q HN 0.658 nan 8.270 nan 0.000 0.449 49 F N 0.144 120.084 119.950 -0.018 0.000 2.693 49 F HA 0.709 5.236 4.527 -0.001 0.000 0.309 49 F C -0.922 174.900 175.800 0.036 0.000 1.129 49 F CA -1.020 56.995 58.000 0.025 0.000 0.948 49 F CB 1.118 40.148 39.000 0.050 0.000 1.315 49 F HN 0.564 nan 8.300 nan 0.000 0.447 50 N N -0.950 117.954 118.700 0.339 0.000 3.575 50 N HA 0.457 5.196 4.740 -0.001 0.000 0.343 50 N C 0.331 175.969 175.510 0.214 0.000 1.574 50 N CA -0.124 53.062 53.050 0.226 0.000 0.832 50 N CB -0.211 38.346 38.487 0.116 0.000 2.151 50 N HN 0.752 nan 8.380 nan 0.000 0.552 51 E N -0.384 119.899 120.200 0.139 0.000 2.153 51 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 51 E C 1.436 178.081 176.600 0.076 0.000 0.988 51 E CA 2.177 58.634 56.400 0.095 0.000 0.811 51 E CB -1.351 28.387 29.700 0.064 0.000 0.746 51 E HN 0.594 nan 8.360 nan 0.000 0.466 52 T N 0.056 114.666 114.554 0.095 0.000 2.764 52 T HA 0.040 4.390 4.350 -0.001 0.000 0.243 52 T C 0.536 175.213 174.700 -0.038 0.000 1.065 52 T CA 0.943 63.047 62.100 0.008 0.000 1.219 52 T CB -0.365 68.503 68.868 0.000 0.000 0.918 52 T HN 0.654 nan 8.240 nan 0.000 0.409 53 H N 2.150 121.257 119.070 0.061 0.000 3.356 53 H HA 0.400 4.956 4.556 -0.001 0.000 0.260 53 H C 0.074 175.466 175.328 0.108 0.000 1.570 53 H CA -0.399 55.693 56.048 0.073 0.000 1.547 53 H CB -0.317 29.493 29.762 0.079 0.000 1.774 53 H HN 0.077 nan 8.280 nan 0.000 0.542 54 K N 1.379 121.856 120.400 0.128 0.000 2.295 54 K HA 0.066 4.386 4.320 -0.001 0.000 0.270 54 K C 1.154 177.766 176.600 0.019 0.000 1.011 54 K CA -0.230 56.105 56.287 0.082 0.000 0.953 54 K CB 0.648 33.165 32.500 0.029 0.000 0.956 54 K HN 0.417 nan 8.250 nan 0.000 0.477 55 R N 1.919 122.339 120.500 -0.134 0.000 2.140 55 R HA -0.307 4.032 4.340 -0.001 0.000 0.250 55 R C 2.303 178.538 176.300 -0.109 0.000 1.150 55 R CA 2.462 58.393 56.100 -0.281 0.000 0.966 55 R CB -0.470 29.550 30.300 -0.467 0.000 0.869 55 R HN 0.756 nan 8.270 nan 0.000 0.445 56 R N 1.330 121.797 120.500 -0.055 0.000 2.154 56 R HA -0.171 4.168 4.340 -0.001 0.000 0.248 56 R C 1.324 177.618 176.300 -0.010 0.000 1.155 56 R CA 2.212 58.303 56.100 -0.016 0.000 0.979 56 R CB -1.119 29.177 30.300 -0.005 0.000 0.869 56 R HN 0.346 nan 8.270 nan 0.000 0.452 57 D N -0.175 120.223 120.400 -0.003 0.000 2.325 57 D HA 0.145 4.784 4.640 -0.001 0.000 0.225 57 D C 1.494 177.801 176.300 0.011 0.000 1.096 57 D CA 0.007 54.011 54.000 0.006 0.000 0.844 57 D CB 0.246 41.055 40.800 0.016 0.000 0.925 57 D HN 0.433 nan 8.370 nan 0.000 0.513 58 L N 0.580 121.805 121.223 0.003 0.000 2.217 58 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 58 L C 2.275 179.132 176.870 -0.022 0.000 1.107 58 L CA 0.744 55.589 54.840 0.009 0.000 0.783 58 L CB -0.228 41.837 42.059 0.011 0.000 0.919 58 L HN -0.001 nan 8.230 nan 0.000 0.442 59 A N 0.136 122.937 122.820 -0.031 0.000 2.209 59 A HA -0.045 4.275 4.320 -0.001 0.000 0.212 59 A C 2.106 179.648 177.584 -0.069 0.000 1.158 59 A CA 1.550 53.552 52.037 -0.057 0.000 0.742 59 A CB -0.517 18.485 19.000 0.003 0.000 0.790 59 A HN 0.348 nan 8.150 nan 0.000 0.472 60 K N -0.438 119.939 120.400 -0.039 0.000 2.478 60 K HA 0.568 4.888 4.320 -0.001 0.000 0.205 60 K C 0.039 176.627 176.600 -0.020 0.000 1.033 60 K CA 0.161 56.430 56.287 -0.031 0.000 1.091 60 K CB -0.474 32.017 32.500 -0.015 0.000 0.844 60 K HN 0.185 nan 8.250 nan 0.000 0.507 61 V N 1.922 121.824 119.914 -0.020 0.000 2.485 61 V HA 0.247 4.367 4.120 -0.001 0.000 0.287 61 V C 1.902 177.991 176.094 -0.009 0.000 1.022 61 V CA 0.378 62.680 62.300 0.003 0.000 1.067 61 V CB 0.456 32.287 31.823 0.015 0.000 0.967 61 V HN 0.582 nan 8.190 nan 0.000 0.479 62 A N 4.120 126.941 122.820 0.003 0.000 1.877 62 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 62 A C 2.130 179.714 177.584 0.000 0.000 1.186 62 A CA 1.634 53.668 52.037 -0.005 0.000 0.620 62 A CB -0.416 18.584 19.000 0.001 0.000 0.822 62 A HN 0.900 nan 8.150 nan 0.000 0.443 63 E N -1.067 119.143 120.200 0.017 0.000 2.267 63 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 63 E C 1.248 177.916 176.600 0.114 0.000 0.998 63 E CA 1.174 57.599 56.400 0.043 0.000 0.830 63 E CB -0.077 29.637 29.700 0.023 0.000 0.751 63 E HN 0.482 nan 8.360 nan 0.000 0.491 64 M N -0.150 119.509 119.600 0.098 0.000 2.428 64 M HA 0.045 4.525 4.480 -0.001 0.000 0.239 64 M C 1.619 177.948 176.300 0.048 0.000 1.121 64 M CA 0.410 55.827 55.300 0.194 0.000 1.019 64 M CB 0.131 32.790 32.600 0.099 0.000 1.485 64 M HN 0.124 nan 8.290 nan 0.000 0.484 65 E N 1.465 121.638 120.200 -0.044 0.000 2.118 65 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 65 E C 1.989 178.504 176.600 -0.142 0.000 0.992 65 E CA 1.376 57.715 56.400 -0.102 0.000 0.804 65 E CB 0.145 29.797 29.700 -0.080 0.000 0.741 65 E HN 0.440 nan 8.360 nan 0.000 0.458 66 K N -0.453 119.805 120.400 -0.237 0.000 2.103 66 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 66 K C 1.718 178.096 176.600 -0.370 0.000 1.048 66 K CA 1.736 57.791 56.287 -0.387 0.000 0.930 66 K CB -0.160 31.958 32.500 -0.637 0.000 0.716 66 K HN 0.210 nan 8.250 nan 0.000 0.444 67 Y N 0.150 120.485 120.300 0.058 0.000 2.314 67 Y HA 0.092 4.641 4.550 -0.001 0.000 0.294 67 Y C 2.330 178.231 175.900 0.001 0.000 1.119 67 Y CA 0.511 58.675 58.100 0.106 0.000 1.179 67 Y CB -0.165 38.416 38.460 0.202 0.000 1.025 67 Y HN -0.041 nan 8.280 nan 0.000 0.541 68 R N 0.336 120.799 120.500 -0.062 0.000 2.105 68 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 68 R C 1.379 177.711 176.300 0.053 0.000 1.135 68 R CA 1.754 57.681 56.100 -0.288 0.000 0.967 68 R CB -0.304 29.580 30.300 -0.694 0.000 0.861 68 R HN 0.337 nan 8.270 nan 0.000 0.442 69 D N 0.559 120.976 120.400 0.029 0.000 2.117 69 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 69 D C 1.982 178.383 176.300 0.168 0.000 0.982 69 D CA 0.872 54.923 54.000 0.086 0.000 0.828 69 D CB -0.144 40.656 40.800 0.000 0.000 0.967 69 D HN 0.149 nan 8.370 nan 0.000 0.464 70 L N 0.292 121.602 121.223 0.146 0.000 2.017 70 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 70 L C 2.496 179.597 176.870 0.385 0.000 1.073 70 L CA 0.766 55.744 54.840 0.229 0.000 0.745 70 L CB -0.354 41.823 42.059 0.195 0.000 0.894 70 L HN -0.042 nan 8.230 nan 0.000 0.432 71 V N -0.891 119.221 119.914 0.331 0.000 2.358 71 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 71 V C 2.510 178.751 176.094 0.245 0.000 1.047 71 V CA 2.248 64.728 62.300 0.299 0.000 1.035 71 V CB -0.819 31.147 31.823 0.238 0.000 0.658 71 V HN 0.485 nan 8.190 nan 0.000 0.452 72 T N -1.092 113.628 114.554 0.278 0.000 2.746 72 T HA -0.262 4.088 4.350 -0.001 0.000 0.267 72 T C 1.434 176.253 174.700 0.199 0.000 1.039 72 T CA 1.967 64.183 62.100 0.194 0.000 1.142 72 T CB -0.388 68.613 68.868 0.221 0.000 0.866 72 T HN 0.760 nan 8.240 nan 0.000 0.444 73 W N 2.689 124.031 121.300 0.070 0.000 2.358 73 W HA 0.227 4.886 4.660 -0.001 0.000 0.303 73 W C 1.044 177.600 176.519 0.061 0.000 1.208 73 W CA 0.408 57.787 57.345 0.057 0.000 1.274 73 W CB -0.399 29.092 29.460 0.053 0.000 1.138 73 W HN 0.158 nan 8.180 nan 0.000 0.515 74 A N 1.590 124.461 122.820 0.084 0.000 2.498 74 A HA 0.018 4.338 4.320 -0.001 0.000 0.239 74 A C 0.871 178.338 177.584 -0.194 0.000 1.068 74 A CA 0.654 52.572 52.037 -0.199 0.000 0.766 74 A CB 0.115 19.194 19.000 0.131 0.000 1.003 74 A HN 0.388 nan 8.150 nan 0.000 0.497 75 D N -0.765 119.488 120.400 -0.245 0.000 2.301 75 D HA 0.086 4.725 4.640 -0.001 0.000 0.206 75 D C -0.065 176.268 176.300 0.054 0.000 0.979 75 D CA 1.407 55.347 54.000 -0.100 0.000 0.874 75 D CB 0.161 40.882 40.800 -0.132 0.000 0.968 75 D HN 0.704 nan 8.370 nan 0.000 0.510 76 H N -0.443 118.586 119.070 -0.068 0.000 2.877 76 H HA 0.395 4.950 4.556 -0.001 0.000 0.347 76 H C -1.652 173.701 175.328 0.042 0.000 1.042 76 H CA -0.643 55.406 56.048 0.002 0.000 1.276 76 H CB 0.688 30.428 29.762 -0.038 0.000 1.681 76 H HN -0.270 nan 8.280 nan 0.000 0.521 77 L N 6.269 127.356 121.223 -0.226 0.000 2.287 77 L HA 0.408 4.748 4.340 -0.001 0.000 0.287 77 L C -0.348 176.325 176.870 -0.328 0.000 1.022 77 L CA -0.140 54.573 54.840 -0.211 0.000 0.814 77 L CB 1.103 43.147 42.059 -0.024 0.000 1.217 77 L HN 0.630 nan 8.230 nan 0.000 0.420 78 I N 3.968 124.356 120.570 -0.303 0.000 2.328 78 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 78 I C -0.733 175.213 176.117 -0.285 0.000 1.012 78 I CA -0.347 60.842 61.300 -0.184 0.000 1.195 78 I CB 0.652 38.617 38.000 -0.059 0.000 1.350 78 I HN 0.339 nan 8.210 nan 0.000 0.464 79 F N 6.993 126.908 119.950 -0.058 0.000 2.405 79 F HA 0.487 5.014 4.527 -0.001 0.000 0.355 79 F C 0.281 176.049 175.800 -0.054 0.000 1.121 79 F CA -0.402 57.614 58.000 0.027 0.000 1.112 79 F CB 0.951 40.060 39.000 0.182 0.000 1.126 79 F HN 0.224 nan 8.300 nan 0.000 0.481 80 I N 5.804 126.463 120.570 0.149 0.000 2.410 80 I HA 0.460 4.629 4.170 -0.001 0.000 0.286 80 I C -1.066 175.125 176.117 0.123 0.000 1.009 80 I CA -0.708 60.600 61.300 0.013 0.000 1.111 80 I CB 1.003 39.026 38.000 0.039 0.000 1.262 80 I HN 0.460 nan 8.210 nan 0.000 0.443 81 F N 6.108 125.997 119.950 -0.101 0.000 2.688 81 F HA 0.682 5.209 4.527 -0.001 0.000 0.308 81 F C -3.204 172.492 175.800 -0.173 0.000 1.117 81 F CA -2.388 55.500 58.000 -0.187 0.000 0.976 81 F CB 1.063 39.923 39.000 -0.234 0.000 1.291 81 F HN 0.057 nan 8.300 nan 0.000 0.439 82 P HA 0.216 nan 4.420 nan 0.000 0.277 82 P C -0.388 176.847 177.300 -0.108 0.000 1.240 82 P CA -0.249 62.784 63.100 -0.111 0.000 0.798 82 P CB 1.219 32.884 31.700 -0.058 0.000 0.979 83 I N 2.369 122.933 120.570 -0.010 0.000 2.505 83 I HA 0.054 4.223 4.170 -0.001 0.000 0.287 83 I C 0.085 176.287 176.117 0.143 0.000 1.104 83 I CA 0.068 61.363 61.300 -0.008 0.000 1.387 83 I CB -0.931 36.961 38.000 -0.181 0.000 1.404 83 I HN 0.292 nan 8.210 nan 0.000 0.528 84 W N 6.580 127.846 121.300 -0.056 0.000 2.411 84 W HA 0.275 4.935 4.660 -0.001 0.000 0.317 84 W C -0.324 176.188 176.519 -0.012 0.000 1.030 84 W CA -1.545 55.741 57.345 -0.098 0.000 1.239 84 W CB 0.519 29.987 29.460 0.014 0.000 1.304 84 W HN 0.585 nan 8.180 nan 0.000 0.437 85 W N 2.497 123.856 121.300 0.098 0.000 6.111 85 W HA -0.275 4.384 4.660 -0.001 0.000 0.409 85 W C 1.206 177.692 176.519 -0.056 0.000 1.586 85 W CA 1.117 58.470 57.345 0.015 0.000 1.027 85 W CB -1.729 27.751 29.460 0.033 0.000 2.784 85 W HN 0.522 nan 8.180 nan 0.000 1.485 86 S N -2.843 112.795 115.700 -0.103 0.000 2.929 86 S HA -0.134 4.336 4.470 -0.001 0.000 0.271 86 S C 0.726 175.195 174.600 -0.217 0.000 1.295 86 S CA 1.596 59.600 58.200 -0.326 0.000 1.277 86 S CB -1.447 61.783 63.200 0.050 0.000 1.557 86 S HN 1.373 nan 8.310 nan 0.000 0.666 87 G N -0.383 108.375 108.800 -0.070 0.000 2.753 87 G HA2 0.660 4.620 3.960 -0.001 0.000 0.303 87 G HA3 0.660 4.620 3.960 -0.001 0.000 0.303 87 G C -0.927 173.987 174.900 0.023 0.000 1.242 87 G CA -0.818 44.281 45.100 -0.002 0.000 0.810 87 G HN 0.214 nan 8.290 nan 0.000 0.515 88 M N 1.812 121.341 119.600 -0.117 0.000 2.239 88 M HA 0.212 4.691 4.480 -0.001 0.000 0.348 88 M C -2.089 174.107 176.300 -0.173 0.000 1.239 88 M CA -0.898 54.180 55.300 -0.370 0.000 1.114 88 M CB 0.482 32.738 32.600 -0.573 0.000 1.641 88 M HN 0.132 nan 8.290 nan 0.000 0.453 89 P HA -0.073 nan 4.420 nan 0.000 0.266 89 P C -0.030 177.264 177.300 -0.010 0.000 1.186 89 P CA 0.220 63.249 63.100 -0.118 0.000 0.767 89 P CB 0.478 31.820 31.700 -0.596 0.000 0.820 90 A N 3.366 126.280 122.820 0.158 0.000 1.917 90 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 90 A C 2.061 179.660 177.584 0.024 0.000 1.182 90 A CA 1.721 53.810 52.037 0.086 0.000 0.633 90 A CB -1.502 17.569 19.000 0.119 0.000 0.819 90 A HN 0.678 nan 8.150 nan 0.000 0.448 91 I N -1.072 119.493 120.570 -0.009 0.000 2.361 91 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 91 I C 2.212 178.305 176.117 -0.040 0.000 1.133 91 I CA 1.374 62.648 61.300 -0.043 0.000 1.413 91 I CB 0.000 37.847 38.000 -0.256 0.000 1.073 91 I HN 0.398 nan 8.210 nan 0.000 0.424 92 L N 1.168 122.302 121.223 -0.148 0.000 2.072 92 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 92 L C 2.342 179.154 176.870 -0.097 0.000 1.079 92 L CA 1.906 56.627 54.840 -0.198 0.000 0.752 92 L CB -0.916 40.907 42.059 -0.393 0.000 0.906 92 L HN 0.078 nan 8.230 nan 0.000 0.436 93 K N 0.168 120.501 120.400 -0.112 0.000 2.074 93 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 93 K C 1.945 178.558 176.600 0.023 0.000 1.048 93 K CA 1.864 58.107 56.287 -0.073 0.000 0.926 93 K CB -1.161 31.306 32.500 -0.055 0.000 0.713 93 K HN 0.405 nan 8.250 nan 0.000 0.444 94 G N -0.877 107.978 108.800 0.093 0.000 2.534 94 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 94 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 94 G C 1.386 176.483 174.900 0.330 0.000 1.128 94 G CA 0.399 45.604 45.100 0.174 0.000 0.784 94 G HN 0.379 nan 8.290 nan 0.000 0.542 95 F N 1.464 121.485 119.950 0.118 0.000 2.146 95 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 95 F C 2.329 178.185 175.800 0.092 0.000 1.096 95 F CA 0.928 58.888 58.000 -0.066 0.000 1.275 95 F CB 0.070 38.788 39.000 -0.471 0.000 1.008 95 F HN -0.003 nan 8.300 nan 0.000 0.480 96 I N 0.593 121.185 120.570 0.035 0.000 2.163 96 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 96 I C 2.061 178.219 176.117 0.068 0.000 1.081 96 I CA 1.388 62.632 61.300 -0.093 0.000 1.353 96 I CB -1.592 36.268 38.000 -0.234 0.000 1.054 96 I HN 0.123 nan 8.210 nan 0.000 0.407 97 D N 0.859 121.304 120.400 0.076 0.000 2.116 97 D HA -0.187 4.453 4.640 -0.001 0.000 0.193 97 D C 2.423 178.810 176.300 0.145 0.000 0.998 97 D CA 1.375 55.446 54.000 0.117 0.000 0.836 97 D CB -0.173 40.691 40.800 0.107 0.000 0.951 97 D HN 0.373 nan 8.370 nan 0.000 0.449 98 R N -0.236 120.344 120.500 0.134 0.000 2.112 98 R HA 0.092 4.432 4.340 -0.001 0.000 0.216 98 R C 2.213 178.552 176.300 0.066 0.000 1.080 98 R CA 0.348 56.517 56.100 0.115 0.000 0.996 98 R CB 0.179 30.558 30.300 0.133 0.000 0.902 98 R HN 0.093 nan 8.270 nan 0.000 0.449 99 V N 0.016 119.942 119.914 0.021 0.000 2.685 99 V HA 0.009 4.128 4.120 -0.001 0.000 0.244 99 V C 0.426 176.552 176.094 0.052 0.000 1.054 99 V CA 0.811 63.053 62.300 -0.096 0.000 1.076 99 V CB -0.062 31.530 31.823 -0.385 0.000 0.725 99 V HN 0.050 nan 8.190 nan 0.000 0.467 100 F N 2.455 122.426 119.950 0.035 0.000 2.626 100 F HA 0.396 4.923 4.527 -0.001 0.000 0.353 100 F C 0.311 176.268 175.800 0.261 0.000 1.230 100 F CA -0.762 57.372 58.000 0.223 0.000 1.298 100 F CB -0.287 38.809 39.000 0.161 0.000 1.670 100 F HN -0.031 nan 8.300 nan 0.000 0.633 101 V N -0.728 119.371 119.914 0.308 0.000 3.093 101 V HA 0.913 5.033 4.120 -0.001 0.000 0.320 101 V C 0.453 176.405 176.094 -0.237 0.000 1.093 101 V CA -1.581 60.801 62.300 0.137 0.000 1.016 101 V CB 1.065 32.924 31.823 0.060 0.000 1.096 101 V HN 0.416 nan 8.190 nan 0.000 0.452 102 A N 0.706 123.240 122.820 -0.477 0.000 2.483 102 A HA 0.477 4.797 4.320 -0.001 0.000 0.238 102 A C 1.255 178.646 177.584 -0.322 0.000 1.070 102 A CA 0.940 52.489 52.037 -0.812 0.000 0.770 102 A CB -1.053 17.694 19.000 -0.421 0.000 1.008 102 A HN 2.688 nan 8.150 nan 0.000 0.497 103 D N -0.950 119.290 120.400 -0.266 0.000 3.079 103 D HA -0.241 4.399 4.640 -0.001 0.000 0.214 103 D C 0.365 176.677 176.300 0.019 0.000 1.145 103 D CA 2.238 56.196 54.000 -0.071 0.000 0.958 103 D CB -1.986 38.792 40.800 -0.037 0.000 1.117 103 D HN 1.579 nan 8.370 nan 0.000 0.416 104 F N -1.507 118.341 119.950 -0.171 0.000 1.965 104 F HA 0.581 5.108 4.527 -0.001 0.000 0.237 104 F C 2.329 178.092 175.800 -0.061 0.000 1.132 104 F CA 1.851 59.778 58.000 -0.121 0.000 1.272 104 F CB -0.284 38.634 39.000 -0.137 0.000 1.657 104 F HN 0.344 nan 8.300 nan 0.000 0.525 105 A N -0.495 122.154 122.820 -0.285 0.000 2.016 105 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 105 A C -0.287 177.276 177.584 -0.034 0.000 1.162 105 A CA 1.650 53.525 52.037 -0.270 0.000 0.662 105 A CB -1.001 18.052 19.000 0.088 0.000 0.812 105 A HN 0.748 nan 8.150 nan 0.000 0.450 106 Y N -3.234 117.002 120.300 -0.107 0.000 2.713 106 Y HA 0.593 5.142 4.550 -0.001 0.000 0.335 106 Y C -0.531 175.198 175.900 -0.286 0.000 1.222 106 Y CA -1.009 56.905 58.100 -0.310 0.000 1.061 106 Y CB 0.406 38.716 38.460 -0.250 0.000 1.314 106 Y HN 0.152 nan 8.280 nan 0.000 0.453 107 S N -0.451 115.080 115.700 -0.281 0.000 2.697 107 S HA 0.703 5.173 4.470 -0.001 0.000 0.289 107 S C -1.876 172.627 174.600 -0.162 0.000 1.149 107 S CA -1.063 56.995 58.200 -0.236 0.000 0.850 107 S CB 1.383 64.600 63.200 0.029 0.000 1.151 107 S HN 0.650 nan 8.310 nan 0.000 0.491 108 Y N 0.378 120.758 120.300 0.133 0.000 2.310 108 Y HA 0.682 5.232 4.550 -0.001 0.000 0.326 108 Y C 0.897 176.829 175.900 0.053 0.000 1.151 108 Y CA -0.425 57.732 58.100 0.096 0.000 1.195 108 Y CB 0.537 39.050 38.460 0.087 0.000 1.210 108 Y HN 1.019 nan 8.280 nan 0.000 0.483 109 K N 0.403 120.909 120.400 0.176 0.000 2.238 109 K HA 0.723 5.042 4.320 -0.001 0.000 0.239 109 K C 0.720 177.381 176.600 0.101 0.000 0.987 109 K CA -0.382 55.972 56.287 0.111 0.000 0.857 109 K CB 0.340 32.879 32.500 0.065 0.000 1.154 109 K HN 0.721 nan 8.250 nan 0.000 0.439 110 K N -0.066 120.374 120.400 0.065 0.000 2.555 110 K HA 0.398 4.717 4.320 -0.001 0.000 0.193 110 K C 1.199 177.822 176.600 0.038 0.000 1.032 110 K CA 1.525 57.838 56.287 0.044 0.000 1.004 110 K CB -1.019 31.499 32.500 0.029 0.000 0.804 110 K HN 1.504 nan 8.250 nan 0.000 0.496 111 V N -0.778 119.161 119.914 0.042 0.000 2.894 111 V HA 0.609 4.728 4.120 -0.001 0.000 0.373 111 V C 1.063 177.177 176.094 0.033 0.000 1.286 111 V CA 0.379 62.698 62.300 0.031 0.000 1.331 111 V CB -0.914 30.923 31.823 0.024 0.000 1.415 111 V HN 0.929 nan 8.190 nan 0.000 0.585 112 G N -0.523 108.306 108.800 0.048 0.000 2.709 112 G HA2 0.411 4.371 3.960 -0.001 0.000 0.228 112 G HA3 0.411 4.371 3.960 -0.001 0.000 0.228 112 G C -0.168 174.779 174.900 0.077 0.000 1.215 112 G CA 0.092 45.221 45.100 0.048 0.000 1.003 112 G HN 1.982 nan 8.290 nan 0.000 0.584 113 L N -0.627 120.611 121.223 0.025 0.000 2.371 113 L HA 0.967 5.307 4.340 -0.001 0.000 0.262 113 L C 0.018 176.862 176.870 -0.043 0.000 1.006 113 L CA 0.046 54.883 54.840 -0.004 0.000 0.818 113 L CB 1.610 43.607 42.059 -0.103 0.000 1.354 113 L HN 1.014 nan 8.230 nan 0.000 0.415 114 E N 1.237 121.389 120.200 -0.079 0.000 2.145 114 E HA 0.612 4.961 4.350 -0.001 0.000 0.270 114 E C 0.237 176.659 176.600 -0.296 0.000 0.906 114 E CA -0.301 56.010 56.400 -0.149 0.000 0.761 114 E CB 1.626 31.247 29.700 -0.131 0.000 1.116 114 E HN 1.135 nan 8.360 nan 0.000 0.408 115 G N 2.310 110.988 108.800 -0.204 0.000 2.467 115 G HA2 0.050 4.009 3.960 -0.001 0.000 0.257 115 G HA3 0.050 4.009 3.960 -0.001 0.000 0.257 115 G C 0.120 174.861 174.900 -0.264 0.000 1.227 115 G CA -0.195 44.792 45.100 -0.189 0.000 0.835 115 G HN 0.684 nan 8.290 nan 0.000 0.556 116 H N 1.597 120.630 119.070 -0.062 0.000 2.893 116 H HA 0.172 4.727 4.556 -0.001 0.000 0.270 116 H C 1.543 176.779 175.328 -0.153 0.000 1.095 116 H CA -0.055 55.919 56.048 -0.123 0.000 1.186 116 H CB 0.659 30.304 29.762 -0.196 0.000 1.562 116 H HN 0.301 nan 8.280 nan 0.000 0.536 117 L N 2.128 123.335 121.223 -0.026 0.000 2.741 117 L HA 0.085 4.425 4.340 -0.001 0.000 0.237 117 L C 0.774 177.647 176.870 0.004 0.000 1.178 117 L CA -0.182 54.630 54.840 -0.047 0.000 0.973 117 L CB -0.000 42.034 42.059 -0.042 0.000 1.255 117 L HN 0.152 nan 8.230 nan 0.000 0.498 118 Q N 0.983 120.790 119.800 0.012 0.000 2.326 118 Q HA 0.007 4.346 4.340 -0.001 0.000 0.314 118 Q C 0.873 176.881 176.000 0.014 0.000 1.091 118 Q CA 1.178 56.992 55.803 0.018 0.000 0.974 118 Q CB 0.529 29.278 28.738 0.019 0.000 1.220 118 Q HN 0.355 nan 8.270 nan 0.000 0.398 119 G N 1.889 110.701 108.800 0.019 0.000 2.213 119 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 119 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 119 G C -0.252 174.662 174.900 0.023 0.000 0.991 119 G CA 0.235 45.343 45.100 0.013 0.000 0.629 119 G HN 0.584 nan 8.290 nan 0.000 0.517 120 K N 1.005 121.432 120.400 0.044 0.000 2.123 120 K HA 0.673 4.993 4.320 -0.001 0.000 0.259 120 K C 0.302 176.971 176.600 0.114 0.000 0.960 120 K CA 0.053 56.386 56.287 0.076 0.000 0.872 120 K CB 1.828 34.380 32.500 0.086 0.000 1.079 120 K HN 0.393 nan 8.250 nan 0.000 0.440 121 S N 0.055 115.859 115.700 0.173 0.000 2.759 121 S HA 0.894 5.363 4.470 -0.001 0.000 0.310 121 S C -0.845 173.888 174.600 0.221 0.000 1.123 121 S CA -0.954 57.382 58.200 0.226 0.000 0.959 121 S CB 1.891 65.254 63.200 0.272 0.000 1.172 121 S HN 0.717 nan 8.310 nan 0.000 0.539 122 A N -0.320 122.621 122.820 0.202 0.000 2.606 122 A HA 0.683 5.003 4.320 -0.001 0.000 0.293 122 A C -2.422 175.304 177.584 0.237 0.000 1.082 122 A CA -0.599 51.488 52.037 0.082 0.000 0.685 122 A CB 1.085 20.234 19.000 0.248 0.000 1.284 122 A HN 1.035 nan 8.150 nan 0.000 0.408 123 W N 2.075 123.347 121.300 -0.046 0.000 2.756 123 W HA 0.709 5.369 4.660 -0.001 0.000 0.333 123 W C -2.054 174.545 176.519 0.133 0.000 1.025 123 W CA -1.331 56.058 57.345 0.073 0.000 1.246 123 W CB 1.015 30.541 29.460 0.110 0.000 1.358 123 W HN 0.543 nan 8.180 nan 0.000 0.444 124 I N 7.870 128.539 120.570 0.164 0.000 2.339 124 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 124 I C -0.106 175.836 176.117 -0.291 0.000 0.994 124 I CA -0.735 60.556 61.300 -0.016 0.000 1.191 124 I CB 1.111 39.158 38.000 0.078 0.000 1.343 124 I HN 0.200 nan 8.210 nan 0.000 0.458 125 I N 6.345 126.633 120.570 -0.470 0.000 2.359 125 I HA 0.272 4.442 4.170 -0.001 0.000 0.284 125 I C 0.207 176.049 176.117 -0.458 0.000 1.018 125 I CA -0.295 60.722 61.300 -0.472 0.000 1.173 125 I CB 1.293 38.930 38.000 -0.605 0.000 1.326 125 I HN 0.557 nan 8.210 nan 0.000 0.462 126 T N 1.101 115.422 114.554 -0.389 0.000 2.918 126 T HA 0.691 5.040 4.350 -0.001 0.000 0.286 126 T C -0.020 174.580 174.700 -0.166 0.000 1.026 126 T CA -0.729 61.111 62.100 -0.432 0.000 1.031 126 T CB 1.864 70.458 68.868 -0.456 0.000 1.046 126 T HN 0.511 nan 8.240 nan 0.000 0.479 127 T N -0.128 114.365 114.554 -0.102 0.000 2.807 127 T HA 0.757 5.107 4.350 -0.001 0.000 0.279 127 T C -0.753 173.982 174.700 0.059 0.000 0.993 127 T CA -0.785 61.307 62.100 -0.013 0.000 0.970 127 T CB 0.831 69.763 68.868 0.105 0.000 0.950 127 T HN 1.200 nan 8.240 nan 0.000 0.441 128 H N 0.229 119.317 119.070 0.031 0.000 2.990 128 H HA 0.626 5.181 4.556 -0.001 0.000 0.336 128 H C -0.643 174.713 175.328 0.045 0.000 1.306 128 H CA -1.032 55.050 56.048 0.056 0.000 1.118 128 H CB 0.941 30.778 29.762 0.126 0.000 1.856 128 H HN 0.442 nan 8.280 nan 0.000 0.538 129 N N -0.090 118.741 118.700 0.218 0.000 2.321 129 N HA 0.171 4.910 4.740 -0.001 0.000 0.242 129 N C -0.959 174.653 175.510 0.171 0.000 1.141 129 N CA 0.008 53.123 53.050 0.108 0.000 0.864 129 N CB 0.503 39.015 38.487 0.042 0.000 1.100 129 N HN 0.646 nan 8.380 nan 0.000 0.510 130 T N 1.506 116.303 114.554 0.406 0.000 2.845 130 T HA 0.391 4.741 4.350 -0.001 0.000 0.288 130 T C -2.610 172.148 174.700 0.097 0.000 0.980 130 T CA -1.227 60.990 62.100 0.195 0.000 1.071 130 T CB 1.667 70.568 68.868 0.055 0.000 0.941 130 T HN 0.062 nan 8.240 nan 0.000 0.487 131 P HA 0.138 nan 4.420 nan 0.000 0.271 131 P C 0.864 178.051 177.300 -0.188 0.000 1.216 131 P CA -0.202 62.826 63.100 -0.120 0.000 0.776 131 P CB 0.620 32.203 31.700 -0.195 0.000 0.881 132 S N 3.322 119.003 115.700 -0.032 0.000 2.407 132 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 132 S C 1.520 176.087 174.600 -0.054 0.000 1.036 132 S CA 1.651 59.840 58.200 -0.019 0.000 1.013 132 S CB -1.203 62.021 63.200 0.039 0.000 0.820 132 S HN 0.538 nan 8.310 nan 0.000 0.476 133 F N 0.488 120.424 119.950 -0.023 0.000 2.748 133 F HA 0.567 5.093 4.527 -0.001 0.000 0.299 133 F C 1.846 177.632 175.800 -0.022 0.000 1.154 133 F CA 0.194 58.179 58.000 -0.026 0.000 1.446 133 F CB -0.452 38.563 39.000 0.026 0.000 1.112 133 F HN 0.252 nan 8.300 nan 0.000 0.584 134 A N 0.391 122.797 122.820 -0.690 0.000 2.169 134 A HA 0.194 4.513 4.320 -0.001 0.000 0.210 134 A C 2.005 179.385 177.584 -0.339 0.000 1.168 134 A CA 0.260 52.025 52.037 -0.454 0.000 0.813 134 A CB -0.402 18.231 19.000 -0.612 0.000 0.861 134 A HN 0.303 nan 8.150 nan 0.000 0.481 135 M N 0.076 119.444 119.600 -0.387 0.000 2.159 135 M HA -0.064 4.416 4.480 -0.001 0.000 0.263 135 M C -0.805 175.268 176.300 -0.379 0.000 1.063 135 M CA 1.230 56.300 55.300 -0.383 0.000 1.110 135 M CB -2.332 30.110 32.600 -0.264 0.000 1.374 135 M HN 0.113 nan 8.290 nan 0.000 0.411 136 P HA -0.099 nan 4.420 nan 0.000 0.226 136 P C 0.755 177.764 177.300 -0.485 0.000 1.146 136 P CA 1.132 63.877 63.100 -0.592 0.000 0.773 136 P CB -0.174 30.977 31.700 -0.915 0.000 0.772 137 F N -1.936 117.960 119.950 -0.091 0.000 2.682 137 F HA 0.156 4.682 4.527 -0.001 0.000 0.308 137 F C 0.980 176.725 175.800 -0.092 0.000 1.093 137 F CA -0.824 57.133 58.000 -0.071 0.000 1.244 137 F CB -0.438 38.530 39.000 -0.053 0.000 1.052 137 F HN -0.272 nan 8.300 nan 0.000 0.573 138 V N -1.696 118.192 119.914 -0.043 0.000 2.628 138 V HA 0.559 4.678 4.120 -0.001 0.000 0.306 138 V C -0.247 175.832 176.094 -0.025 0.000 1.045 138 V CA -0.996 61.259 62.300 -0.074 0.000 0.905 138 V CB 1.566 33.206 31.823 -0.305 0.000 0.997 138 V HN 0.079 nan 8.190 nan 0.000 0.436 139 Q N 1.956 121.799 119.800 0.072 0.000 2.306 139 Q HA 0.267 4.606 4.340 -0.001 0.000 0.241 139 Q C 0.210 176.316 176.000 0.176 0.000 0.948 139 Q CA 0.318 56.178 55.803 0.096 0.000 0.886 139 Q CB 0.852 29.642 28.738 0.085 0.000 1.227 139 Q HN 1.070 nan 8.270 nan 0.000 0.457 140 D N 0.163 120.641 120.400 0.129 0.000 4.100 140 D HA -0.355 4.285 4.640 -0.001 0.000 0.138 140 D C -0.417 176.021 176.300 0.230 0.000 0.819 140 D CA 1.992 56.075 54.000 0.138 0.000 1.117 140 D CB -0.861 40.003 40.800 0.108 0.000 0.537 140 D HN 0.851 nan 8.370 nan 0.000 0.539 141 Y N -0.689 119.606 120.300 -0.008 0.000 3.825 141 Y HA -0.144 4.405 4.550 -0.001 0.000 0.221 141 Y C 1.403 177.310 175.900 0.012 0.000 1.195 141 Y CA 1.874 59.948 58.100 -0.043 0.000 1.699 141 Y CB -1.423 36.935 38.460 -0.169 0.000 1.531 141 Y HN 1.040 nan 8.280 nan 0.000 0.640 142 G N -1.207 107.681 108.800 0.147 0.000 2.201 142 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.212 142 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.212 142 G C 0.967 175.919 174.900 0.087 0.000 0.994 142 G CA 0.210 45.399 45.100 0.149 0.000 0.644 142 G HN 0.429 nan 8.290 nan 0.000 0.508 143 K N 0.226 120.672 120.400 0.076 0.000 2.305 143 K HA 0.348 4.667 4.320 -0.001 0.000 0.199 143 K C 2.335 178.946 176.600 0.019 0.000 1.047 143 K CA 0.967 57.281 56.287 0.045 0.000 0.976 143 K CB 0.191 32.717 32.500 0.043 0.000 0.765 143 K HN 0.278 nan 8.250 nan 0.000 0.474 144 V N 1.790 121.712 119.914 0.014 0.000 2.307 144 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 144 V C 2.140 178.198 176.094 -0.060 0.000 1.045 144 V CA 1.410 63.699 62.300 -0.018 0.000 1.024 144 V CB -0.315 31.497 31.823 -0.018 0.000 0.651 144 V HN 0.243 nan 8.190 nan 0.000 0.449 145 L N 0.538 121.709 121.223 -0.087 0.000 2.012 145 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 145 L C 2.397 179.185 176.870 -0.135 0.000 1.073 145 L CA 2.374 57.108 54.840 -0.177 0.000 0.748 145 L CB -0.838 41.066 42.059 -0.259 0.000 0.891 145 L HN 0.301 nan 8.230 nan 0.000 0.431 146 K N -0.354 120.010 120.400 -0.062 0.000 1.973 146 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 146 K C 2.179 178.772 176.600 -0.012 0.000 1.047 146 K CA 2.398 58.674 56.287 -0.018 0.000 0.937 146 K CB -0.192 32.322 32.500 0.023 0.000 0.721 146 K HN 0.326 nan 8.250 nan 0.000 0.440 147 K N 0.644 121.038 120.400 -0.010 0.000 2.262 147 K HA 0.016 4.335 4.320 -0.001 0.000 0.200 147 K C 1.702 178.290 176.600 -0.020 0.000 1.049 147 K CA 1.145 57.428 56.287 -0.006 0.000 0.979 147 K CB -0.138 32.363 32.500 0.002 0.000 0.773 147 K HN 0.466 nan 8.250 nan 0.000 0.474 148 Q N -1.425 118.353 119.800 -0.036 0.000 2.189 148 Q HA 0.405 4.744 4.340 -0.001 0.000 0.223 148 Q C 0.961 176.918 176.000 -0.072 0.000 0.828 148 Q CA 0.118 55.892 55.803 -0.047 0.000 0.967 148 Q CB 0.620 29.335 28.738 -0.039 0.000 1.139 148 Q HN 0.543 nan 8.270 nan 0.000 0.497 149 I N -0.891 119.628 120.570 -0.084 0.000 3.738 149 I HA -0.044 4.125 4.170 -0.001 0.000 0.250 149 I C 1.709 177.791 176.117 -0.058 0.000 1.117 149 I CA -0.040 61.195 61.300 -0.108 0.000 1.624 149 I CB 0.011 37.892 38.000 -0.198 0.000 1.637 149 I HN -0.012 nan 8.210 nan 0.000 0.431 150 L N 1.752 122.933 121.223 -0.069 0.000 2.042 150 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 150 L C 3.089 179.994 176.870 0.058 0.000 1.076 150 L CA 2.186 57.045 54.840 0.032 0.000 0.749 150 L CB -1.141 40.934 42.059 0.027 0.000 0.893 150 L HN 0.345 nan 8.230 nan 0.000 0.432 151 K N 0.572 120.985 120.400 0.021 0.000 2.026 151 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 151 K C 0.222 176.826 176.600 0.008 0.000 1.048 151 K CA 1.691 57.990 56.287 0.021 0.000 0.929 151 K CB -2.330 30.175 32.500 0.010 0.000 0.713 151 K HN 0.324 nan 8.250 nan 0.000 0.439 152 P HA -0.059 nan 4.420 nan 0.000 0.221 152 P C 0.592 177.876 177.300 -0.027 0.000 1.145 152 P CA 0.759 63.834 63.100 -0.042 0.000 0.795 152 P CB -0.177 31.470 31.700 -0.089 0.000 0.775 153 C N -1.681 117.637 119.300 0.030 0.000 2.673 153 C HA 0.598 5.057 4.460 -0.001 0.000 0.274 153 C C 1.557 176.572 174.990 0.041 0.000 1.276 153 C CA 0.295 59.355 59.018 0.070 0.000 1.701 153 C CB -1.857 26.003 27.740 0.199 0.000 1.836 153 C HN 0.373 nan 8.230 nan 0.000 0.596 154 A N 0.116 122.952 122.820 0.028 0.000 3.080 154 A HA -0.207 4.112 4.320 -0.001 0.000 0.254 154 A C 0.216 177.830 177.584 0.049 0.000 1.277 154 A CA 0.541 52.593 52.037 0.024 0.000 1.065 154 A CB -2.374 16.630 19.000 0.006 0.000 1.160 154 A HN 0.612 nan 8.150 nan 0.000 0.886 155 I N 1.185 121.803 120.570 0.080 0.000 2.452 155 I HA 0.462 4.632 4.170 -0.001 0.000 0.287 155 I C 0.669 176.841 176.117 0.091 0.000 1.079 155 I CA 0.809 62.172 61.300 0.106 0.000 1.387 155 I CB 1.247 39.348 38.000 0.168 0.000 1.404 155 I HN 0.519 nan 8.210 nan 0.000 0.522 156 S N 8.340 124.092 115.700 0.087 0.000 2.560 156 S HA 0.479 4.948 4.470 -0.001 0.000 0.283 156 S C -2.836 171.808 174.600 0.074 0.000 1.141 156 S CA -0.983 57.261 58.200 0.075 0.000 0.902 156 S CB 1.790 65.020 63.200 0.050 0.000 1.104 156 S HN 0.380 nan 8.310 nan 0.000 0.454 157 P HA 0.466 nan 4.420 nan 0.000 0.276 157 P C -1.071 176.299 177.300 0.118 0.000 1.252 157 P CA -0.522 62.624 63.100 0.078 0.000 0.802 157 P CB 0.692 32.427 31.700 0.057 0.000 1.035 158 V N 1.331 121.312 119.914 0.111 0.000 2.407 158 V HA 0.295 4.414 4.120 -0.001 0.000 0.291 158 V C 0.439 176.624 176.094 0.153 0.000 1.018 158 V CA -0.686 61.702 62.300 0.147 0.000 0.842 158 V CB 1.225 33.120 31.823 0.120 0.000 0.996 158 V HN 0.515 nan 8.190 nan 0.000 0.426 159 K N 4.752 125.282 120.400 0.217 0.000 2.205 159 K HA 0.567 4.886 4.320 -0.001 0.000 0.279 159 K C -1.117 175.683 176.600 0.333 0.000 1.027 159 K CA -0.525 55.898 56.287 0.227 0.000 0.932 159 K CB 1.241 33.822 32.500 0.135 0.000 1.032 159 K HN 0.621 nan 8.250 nan 0.000 0.466 160 L N 3.963 125.326 121.223 0.233 0.000 2.305 160 L HA 0.352 4.691 4.340 -0.001 0.000 0.284 160 L C -1.096 175.899 176.870 0.209 0.000 1.013 160 L CA -0.347 54.611 54.840 0.197 0.000 0.819 160 L CB 1.878 44.007 42.059 0.116 0.000 1.227 160 L HN 0.663 nan 8.230 nan 0.000 0.417 161 T N 3.990 118.677 114.554 0.222 0.000 2.809 161 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 161 T C -0.711 174.029 174.700 0.067 0.000 1.015 161 T CA -0.460 61.762 62.100 0.203 0.000 0.954 161 T CB 0.902 70.003 68.868 0.389 0.000 0.950 161 T HN 0.543 nan 8.240 nan 0.000 0.450 162 E N 2.881 123.121 120.200 0.065 0.000 2.166 162 E HA 0.441 4.790 4.350 -0.001 0.000 0.275 162 E C -0.652 175.930 176.600 -0.029 0.000 0.941 162 E CA -0.723 55.698 56.400 0.035 0.000 0.784 162 E CB 1.777 31.565 29.700 0.146 0.000 1.115 162 E HN 0.463 nan 8.360 nan 0.000 0.399 163 L N 3.430 124.595 121.223 -0.096 0.000 2.283 163 L HA 0.292 4.631 4.340 -0.001 0.000 0.281 163 L C 0.387 177.077 176.870 -0.299 0.000 1.033 163 L CA -0.633 54.142 54.840 -0.108 0.000 0.848 163 L CB 0.590 42.656 42.059 0.012 0.000 1.226 163 L HN 0.606 nan 8.230 nan 0.000 0.429 164 T N -1.827 112.547 114.554 -0.301 0.000 2.927 164 T HA 0.334 4.683 4.350 -0.001 0.000 0.281 164 T C 0.762 175.335 174.700 -0.211 0.000 0.998 164 T CA -0.567 61.274 62.100 -0.431 0.000 1.019 164 T CB 1.548 70.281 68.868 -0.225 0.000 1.061 164 T HN 0.504 nan 8.240 nan 0.000 0.518 165 S N 0.007 115.625 115.700 -0.137 0.000 3.521 165 S HA -0.159 4.311 4.470 -0.001 0.000 0.362 165 S C 0.800 175.336 174.600 -0.105 0.000 1.044 165 S CA 0.452 58.612 58.200 -0.066 0.000 1.091 165 S CB -1.762 61.420 63.200 -0.029 0.000 0.908 165 S HN 0.754 nan 8.310 nan 0.000 0.473 166 I N 1.387 121.869 120.570 -0.147 0.000 2.567 166 I HA -0.065 4.104 4.170 -0.001 0.000 0.257 166 I C 2.192 178.173 176.117 -0.227 0.000 1.184 166 I CA 2.278 63.447 61.300 -0.218 0.000 1.451 166 I CB -0.416 37.449 38.000 -0.224 0.000 1.089 166 I HN 0.604 nan 8.210 nan 0.000 0.441 167 E N 0.016 120.136 120.200 -0.133 0.000 2.460 167 E HA 0.167 4.517 4.350 -0.001 0.000 0.200 167 E C 2.106 178.659 176.600 -0.080 0.000 1.011 167 E CA 0.725 57.059 56.400 -0.109 0.000 0.912 167 E CB -0.702 28.960 29.700 -0.063 0.000 0.953 167 E HN 0.533 nan 8.360 nan 0.000 0.494 168 K N 0.587 120.948 120.400 -0.065 0.000 2.323 168 K HA 0.436 4.756 4.320 -0.001 0.000 0.197 168 K C 1.373 177.946 176.600 -0.045 0.000 1.043 168 K CA 0.633 56.896 56.287 -0.040 0.000 0.997 168 K CB -0.675 31.815 32.500 -0.016 0.000 0.807 168 K HN 0.781 nan 8.250 nan 0.000 0.497 169 I N -0.971 119.559 120.570 -0.067 0.000 3.156 169 I HA 0.406 4.576 4.170 -0.001 0.000 0.306 169 I C 0.623 176.698 176.117 -0.070 0.000 1.048 169 I CA -0.670 60.592 61.300 -0.063 0.000 1.207 169 I CB 1.394 39.350 38.000 -0.072 0.000 1.456 169 I HN 0.171 nan 8.210 nan 0.000 0.616 170 S N 0.835 116.504 115.700 -0.052 0.000 2.681 170 S HA 0.217 4.686 4.470 -0.001 0.000 0.270 170 S C 0.497 175.066 174.600 -0.052 0.000 1.209 170 S CA -0.359 57.814 58.200 -0.044 0.000 0.988 170 S CB 1.427 64.612 63.200 -0.024 0.000 1.006 170 S HN 0.720 nan 8.310 nan 0.000 0.558 171 D N 0.927 121.306 120.400 -0.035 0.000 2.104 171 D HA -0.082 4.558 4.640 -0.001 0.000 0.194 171 D C 1.372 177.672 176.300 -0.001 0.000 0.994 171 D CA 1.483 55.471 54.000 -0.020 0.000 0.830 171 D CB -0.517 40.282 40.800 -0.003 0.000 0.959 171 D HN 0.602 nan 8.370 nan 0.000 0.452 172 D N 0.782 121.182 120.400 -0.000 0.000 2.106 172 D HA -0.158 4.481 4.640 -0.001 0.000 0.191 172 D C 1.977 178.283 176.300 0.010 0.000 0.997 172 D CA 1.005 55.010 54.000 0.008 0.000 0.834 172 D CB -0.289 40.513 40.800 0.004 0.000 0.956 172 D HN 0.445 nan 8.370 nan 0.000 0.448 173 E N 0.228 120.425 120.200 -0.005 0.000 2.110 173 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 173 E C 2.272 178.872 176.600 0.000 0.000 0.988 173 E CA 0.590 56.987 56.400 -0.006 0.000 0.804 173 E CB -0.034 29.652 29.700 -0.023 0.000 0.745 173 E HN 0.232 nan 8.360 nan 0.000 0.458 174 R N 0.748 121.235 120.500 -0.021 0.000 2.092 174 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 174 R C 2.350 178.742 176.300 0.153 0.000 1.119 174 R CA 1.131 57.228 56.100 -0.005 0.000 0.970 174 R CB -0.083 30.102 30.300 -0.191 0.000 0.864 174 R HN 0.203 nan 8.270 nan 0.000 0.440 175 Q N 0.285 120.150 119.800 0.108 0.000 2.167 175 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 175 Q C 2.460 178.508 176.000 0.079 0.000 0.970 175 Q CA 2.064 57.930 55.803 0.104 0.000 0.855 175 Q CB -0.046 28.732 28.738 0.066 0.000 0.911 175 Q HN 0.323 nan 8.270 nan 0.000 0.438 176 K N 0.869 121.306 120.400 0.061 0.000 2.097 176 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 176 K C 1.705 178.344 176.600 0.066 0.000 1.049 176 K CA 1.375 57.692 56.287 0.050 0.000 0.933 176 K CB -0.985 31.535 32.500 0.034 0.000 0.717 176 K HN 0.214 nan 8.250 nan 0.000 0.442 177 L N 0.019 121.297 121.223 0.092 0.000 2.141 177 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 177 L C 2.706 179.645 176.870 0.115 0.000 1.094 177 L CA 0.730 55.638 54.840 0.113 0.000 0.763 177 L CB -0.304 41.845 42.059 0.150 0.000 0.908 177 L HN 0.274 nan 8.230 nan 0.000 0.437 178 L N -0.754 120.540 121.223 0.118 0.000 2.056 178 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 178 L C 3.243 180.136 176.870 0.039 0.000 1.078 178 L CA 1.619 56.487 54.840 0.047 0.000 0.749 178 L CB -1.148 40.928 42.059 0.028 0.000 0.901 178 L HN 0.473 nan 8.230 nan 0.000 0.433 179 H N 0.078 119.176 119.070 0.047 0.000 2.421 179 H HA -0.071 4.484 4.556 -0.001 0.000 0.298 179 H C 2.386 177.744 175.328 0.050 0.000 1.087 179 H CA 2.166 58.238 56.048 0.040 0.000 1.330 179 H CB -0.556 29.227 29.762 0.035 0.000 1.388 179 H HN 0.428 nan 8.280 nan 0.000 0.526 180 K N 0.559 120.997 120.400 0.062 0.000 2.062 180 K HA 0.155 4.474 4.320 -0.001 0.000 0.205 180 K C 2.578 179.242 176.600 0.108 0.000 1.051 180 K CA 1.171 57.502 56.287 0.073 0.000 0.941 180 K CB -0.884 31.661 32.500 0.074 0.000 0.719 180 K HN 0.489 nan 8.250 nan 0.000 0.440 181 V N 1.023 121.011 119.914 0.123 0.000 2.407 181 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 181 V C 2.917 179.132 176.094 0.201 0.000 1.055 181 V CA 1.809 64.227 62.300 0.196 0.000 1.049 181 V CB -0.637 31.242 31.823 0.094 0.000 0.662 181 V HN 0.661 nan 8.190 nan 0.000 0.455 182 A N -0.496 122.388 122.820 0.108 0.000 1.933 182 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 182 A C 2.358 179.987 177.584 0.075 0.000 1.175 182 A CA 2.463 54.551 52.037 0.085 0.000 0.628 182 A CB -0.743 18.285 19.000 0.046 0.000 0.814 182 A HN 0.620 nan 8.150 nan 0.000 0.444 183 Q N 0.279 120.116 119.800 0.062 0.000 1.993 183 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 183 Q C 2.094 178.096 176.000 0.004 0.000 0.984 183 Q CA 1.776 57.597 55.803 0.030 0.000 0.837 183 Q CB -1.108 27.645 28.738 0.024 0.000 0.902 183 Q HN 0.788 nan 8.270 nan 0.000 0.423 184 I N 0.768 121.340 120.570 0.004 0.000 2.194 184 I HA -0.262 3.907 4.170 -0.001 0.000 0.246 184 I C 2.628 178.630 176.117 -0.192 0.000 1.093 184 I CA 1.894 63.109 61.300 -0.141 0.000 1.355 184 I CB -0.808 37.079 38.000 -0.188 0.000 1.046 184 I HN 0.361 nan 8.210 nan 0.000 0.413 185 T N 0.683 115.254 114.554 0.027 0.000 2.708 185 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 185 T C 2.028 176.752 174.700 0.041 0.000 1.037 185 T CA 1.353 63.520 62.100 0.112 0.000 1.146 185 T CB -0.270 68.744 68.868 0.243 0.000 0.865 185 T HN 0.334 nan 8.240 nan 0.000 0.435 186 R N 1.314 121.835 120.500 0.035 0.000 2.096 186 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 186 R C 1.262 177.562 176.300 0.000 0.000 1.127 186 R CA 1.122 57.239 56.100 0.029 0.000 0.968 186 R CB -0.255 30.057 30.300 0.021 0.000 0.861 186 R HN 0.308 nan 8.270 nan 0.000 0.440 187 N N 0.458 119.130 118.700 -0.047 0.000 2.413 187 N HA 0.100 4.840 4.740 -0.001 0.000 0.207 187 N C 0.282 175.727 175.510 -0.108 0.000 1.206 187 N CA 0.374 53.382 53.050 -0.071 0.000 0.832 187 N CB 0.080 38.514 38.487 -0.088 0.000 1.037 187 N HN 0.204 nan 8.380 nan 0.000 0.467 188 I N 0.000 120.511 120.570 -0.098 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 188 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 188 I CB 0.000 37.869 38.000 -0.219 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494