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 2fpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTPLAQXAEG XERQDVSIDK WTLHAKQNLS LTEKEFYQKV QRLKQEYRQY DATA SEQUENCE DWVIAREDKX IKAIGTYTDK KNRTSFRLQL VTTLKKHNPT SYLLYEQXSL DATA SEQUENCE ETPDSWNDTY EQFERETLGI FQEKVVIFTC LNGHLDDNXN IVLQKKANQL DATA SEQUENCE LNEFQXXXVE HVVEPNFVSI SAFTDEWEEY IXTSKHKXNL QIALRSXXXX DATA SEQUENCE XXHTVTVGTP IVTT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.783 176.870 -0.145 0.000 1.165 1 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 2 T N -0.330 114.109 114.554 -0.192 0.000 2.946 2 T HA 0.196 4.547 4.350 0.001 0.000 0.311 2 T C -1.714 172.714 174.700 -0.454 0.000 1.063 2 T CA -0.548 61.300 62.100 -0.420 0.000 1.139 2 T CB 0.653 69.188 68.868 -0.555 0.000 0.994 2 T HN -0.005 nan 8.240 nan 0.000 0.547 3 P HA -0.066 nan 4.420 nan 0.000 0.218 3 P C 1.739 178.844 177.300 -0.326 0.000 1.146 3 P CA 0.480 63.365 63.100 -0.358 0.000 0.813 3 P CB 0.011 31.541 31.700 -0.284 0.000 0.778 4 L N -0.847 120.138 121.223 -0.397 0.000 2.005 4 L HA -0.178 4.162 4.340 0.001 0.000 0.207 4 L C 2.227 178.867 176.870 -0.384 0.000 1.072 4 L CA 2.040 56.730 54.840 -0.248 0.000 0.744 4 L CB -1.058 41.000 42.059 -0.002 0.000 0.895 4 L HN -0.021 nan 8.230 nan 0.000 0.433 5 A N -0.441 122.214 122.820 -0.275 0.000 1.873 5 A HA -0.238 4.082 4.320 0.001 0.000 0.218 5 A C 1.474 178.842 177.584 -0.360 0.000 1.193 5 A CA 1.153 53.029 52.037 -0.268 0.000 0.629 5 A CB -0.633 18.310 19.000 -0.095 0.000 0.826 5 A HN 0.569 nan 8.150 nan 0.000 0.447 9 E N 1.107 121.062 120.200 -0.407 0.000 2.118 9 E HA 0.052 4.403 4.350 0.001 0.000 0.195 9 E C 1.410 177.919 176.600 -0.151 0.000 0.992 9 E CA 0.711 56.986 56.400 -0.208 0.000 0.804 9 E CB -0.272 29.335 29.700 -0.155 0.000 0.741 9 E HN 0.637 nan 8.360 nan 0.000 0.458 13 R N 0.717 121.187 120.500 -0.051 0.000 2.117 13 R HA -0.133 4.208 4.340 0.001 0.000 0.243 13 R C 1.289 177.565 176.300 -0.040 0.000 1.143 13 R CA 1.490 57.565 56.100 -0.042 0.000 0.968 13 R CB -0.031 30.241 30.300 -0.046 0.000 0.863 13 R HN -0.030 nan 8.270 nan 0.000 0.444 14 Q N 0.448 120.219 119.800 -0.048 0.000 2.282 14 Q HA -0.010 4.331 4.340 0.001 0.000 0.205 14 Q C -0.763 175.213 176.000 -0.040 0.000 0.915 14 Q CA 0.404 56.181 55.803 -0.042 0.000 0.949 14 Q CB 0.010 28.721 28.738 -0.046 0.000 1.035 14 Q HN 0.137 nan 8.270 nan 0.000 0.484 15 D N -1.940 118.435 120.400 -0.041 0.000 3.012 15 D HA -0.155 4.486 4.640 0.001 0.000 0.222 15 D C -1.086 175.177 176.300 -0.061 0.000 1.167 15 D CA 0.646 54.621 54.000 -0.041 0.000 0.854 15 D CB -1.270 39.514 40.800 -0.028 0.000 1.107 15 D HN 0.136 nan 8.370 nan 0.000 0.421 16 V N 0.516 120.386 119.914 -0.073 0.000 2.432 16 V HA 0.344 4.465 4.120 0.001 0.000 0.275 16 V C 0.844 176.854 176.094 -0.141 0.000 1.043 16 V CA -0.355 61.883 62.300 -0.102 0.000 0.925 16 V CB 1.850 33.627 31.823 -0.077 0.000 0.985 16 V HN 0.127 nan 8.190 nan 0.000 0.466 17 S N 5.125 120.660 115.700 -0.274 0.000 2.489 17 S HA 0.559 5.029 4.470 0.001 0.000 0.277 17 S C -0.221 174.240 174.600 -0.232 0.000 1.230 17 S CA -0.489 57.511 58.200 -0.333 0.000 1.053 17 S CB 0.172 62.947 63.200 -0.709 0.000 0.955 17 S HN 0.518 nan 8.310 nan 0.000 0.488 18 I N 4.633 125.180 120.570 -0.038 0.000 2.352 18 I HA 0.180 4.350 4.170 0.001 0.000 0.290 18 I C 0.643 176.847 176.117 0.145 0.000 1.036 18 I CA -0.193 61.154 61.300 0.080 0.000 1.336 18 I CB 1.020 39.126 38.000 0.177 0.000 1.407 18 I HN 0.661 nan 8.210 nan 0.000 0.497 19 D N 4.942 125.434 120.400 0.154 0.000 2.277 19 D HA 0.038 4.679 4.640 0.001 0.000 0.209 19 D C 0.542 176.915 176.300 0.122 0.000 0.970 19 D CA 0.928 55.023 54.000 0.158 0.000 0.874 19 D CB 0.488 41.382 40.800 0.156 0.000 0.982 19 D HN 0.429 nan 8.370 nan 0.000 0.504 20 K N 0.283 120.768 120.400 0.141 0.000 2.583 20 K HA 0.196 4.516 4.320 0.001 0.000 0.260 20 K C -1.817 174.888 176.600 0.175 0.000 0.931 20 K CA -0.864 55.456 56.287 0.056 0.000 0.849 20 K CB 1.507 33.994 32.500 -0.022 0.000 1.347 20 K HN -0.058 nan 8.250 nan 0.000 0.425 21 W N 1.873 123.217 121.300 0.074 0.000 2.761 21 W HA 0.673 5.334 4.660 0.001 0.000 0.340 21 W C -1.142 175.382 176.519 0.009 0.000 1.072 21 W CA -0.962 56.428 57.345 0.075 0.000 1.215 21 W CB 1.169 30.753 29.460 0.206 0.000 1.420 21 W HN 0.645 nan 8.180 nan 0.000 0.519 22 T N 1.190 115.857 114.554 0.188 0.000 2.912 22 T HA 0.696 5.047 4.350 0.001 0.000 0.299 22 T C -1.494 173.261 174.700 0.092 0.000 1.052 22 T CA -0.686 61.427 62.100 0.022 0.000 0.996 22 T CB 1.634 70.459 68.868 -0.072 0.000 1.070 22 T HN 0.493 nan 8.240 nan 0.000 0.465 23 L N 5.399 126.556 121.223 -0.110 0.000 2.346 23 L HA 0.685 5.026 4.340 0.001 0.000 0.276 23 L C -0.036 176.602 176.870 -0.387 0.000 1.006 23 L CA -1.038 53.552 54.840 -0.417 0.000 0.817 23 L CB 1.706 43.105 42.059 -1.101 0.000 1.272 23 L HN 0.875 nan 8.230 nan 0.000 0.421 24 H N 1.874 120.880 119.070 -0.107 0.000 3.012 24 H HA 0.871 5.428 4.556 0.001 0.000 0.367 24 H C -2.059 173.556 175.328 0.478 0.000 1.211 24 H CA -0.935 55.248 56.048 0.224 0.000 1.139 24 H CB 2.204 32.009 29.762 0.072 0.000 1.838 24 H HN 0.695 nan 8.280 nan 0.000 0.550 25 A N 2.307 125.476 122.820 0.582 0.000 2.539 25 A HA 0.605 4.926 4.320 0.001 0.000 0.296 25 A C -1.296 176.489 177.584 0.334 0.000 1.073 25 A CA -0.894 51.395 52.037 0.420 0.000 0.700 25 A CB 2.330 21.624 19.000 0.490 0.000 1.296 25 A HN 0.739 nan 8.150 nan 0.000 0.405 26 K N 0.887 121.315 120.400 0.047 0.000 2.501 26 K HA 0.514 4.835 4.320 0.001 0.000 0.252 26 K C -1.440 175.029 176.600 -0.219 0.000 0.934 26 K CA -0.332 55.947 56.287 -0.012 0.000 0.797 26 K CB 1.908 34.389 32.500 -0.032 0.000 1.270 26 K HN 0.809 nan 8.250 nan 0.000 0.431 27 Q N 4.114 123.822 119.800 -0.153 0.000 2.309 27 Q HA 0.276 4.616 4.340 0.001 0.000 0.270 27 Q C -1.145 174.906 176.000 0.084 0.000 1.023 27 Q CA -0.823 54.894 55.803 -0.144 0.000 0.758 27 Q CB 1.117 29.687 28.738 -0.281 0.000 1.247 27 Q HN 0.595 nan 8.270 nan 0.000 0.455 28 N N 3.192 121.932 118.700 0.068 0.000 2.492 28 N HA 0.279 5.020 4.740 0.001 0.000 0.260 28 N C -0.763 174.810 175.510 0.104 0.000 1.215 28 N CA 0.211 53.331 53.050 0.117 0.000 0.923 28 N CB 0.844 39.377 38.487 0.077 0.000 1.092 28 N HN 0.467 nan 8.380 nan 0.000 0.448 29 L N -0.314 120.979 121.223 0.116 0.000 2.502 29 L HA 0.458 4.798 4.340 0.001 0.000 0.253 29 L C -0.632 176.284 176.870 0.076 0.000 1.070 29 L CA -0.586 54.309 54.840 0.092 0.000 0.871 29 L CB 1.999 44.120 42.059 0.104 0.000 1.487 29 L HN 0.486 nan 8.230 nan 0.000 0.408 30 S N 1.137 116.872 115.700 0.058 0.000 2.789 30 S HA 0.783 5.253 4.470 0.001 0.000 0.286 30 S C -1.683 172.942 174.600 0.042 0.000 1.153 30 S CA -0.391 57.837 58.200 0.047 0.000 1.084 30 S CB 0.155 63.376 63.200 0.036 0.000 1.036 30 S HN 0.439 nan 8.310 nan 0.000 0.484 31 L N 4.231 125.482 121.223 0.048 0.000 2.404 31 L HA 0.442 4.783 4.340 0.001 0.000 0.272 31 L C 0.409 177.307 176.870 0.047 0.000 0.980 31 L CA -0.758 54.118 54.840 0.060 0.000 0.836 31 L CB 2.052 44.175 42.059 0.106 0.000 1.238 31 L HN 0.465 nan 8.230 nan 0.000 0.408 32 T N 0.864 115.440 114.554 0.037 0.000 2.906 32 T HA -0.077 4.273 4.350 0.001 0.000 0.320 32 T C 1.295 176.035 174.700 0.067 0.000 1.088 32 T CA 0.151 62.270 62.100 0.031 0.000 1.120 32 T CB 1.140 70.020 68.868 0.020 0.000 1.000 32 T HN 0.700 nan 8.240 nan 0.000 0.550 33 E N 1.616 121.848 120.200 0.053 0.000 2.065 33 E HA -0.263 4.087 4.350 0.001 0.000 0.201 33 E C 2.147 178.888 176.600 0.234 0.000 1.016 33 E CA 1.742 58.204 56.400 0.103 0.000 0.818 33 E CB -0.032 29.735 29.700 0.112 0.000 0.749 33 E HN 0.569 nan 8.360 nan 0.000 0.453 34 K N 0.323 120.823 120.400 0.167 0.000 2.032 34 K HA -0.230 4.091 4.320 0.001 0.000 0.209 34 K C 1.950 178.637 176.600 0.144 0.000 1.048 34 K CA 2.002 58.385 56.287 0.160 0.000 0.927 34 K CB -0.032 32.518 32.500 0.083 0.000 0.712 34 K HN 0.167 nan 8.250 nan 0.000 0.441 35 E N -0.434 119.826 120.200 0.100 0.000 2.150 35 E HA -0.184 4.167 4.350 0.001 0.000 0.193 35 E C 1.767 178.400 176.600 0.055 0.000 0.985 35 E CA 1.021 57.458 56.400 0.062 0.000 0.814 35 E CB -0.185 29.540 29.700 0.042 0.000 0.752 35 E HN 0.336 nan 8.360 nan 0.000 0.466 36 F N 0.390 120.290 119.950 -0.083 0.000 2.102 36 F HA -0.224 4.304 4.527 0.001 0.000 0.298 36 F C 1.703 177.347 175.800 -0.259 0.000 1.105 36 F CA 1.469 59.346 58.000 -0.205 0.000 1.239 36 F CB -0.283 38.532 39.000 -0.309 0.000 0.991 36 F HN -0.041 nan 8.300 nan 0.000 0.474 37 Y N -0.091 120.290 120.300 0.136 0.000 2.439 37 Y HA -0.166 4.385 4.550 0.001 0.000 0.292 37 Y C 2.524 178.347 175.900 -0.128 0.000 1.130 37 Y CA 1.128 59.218 58.100 -0.017 0.000 1.254 37 Y CB -0.520 37.994 38.460 0.090 0.000 1.000 37 Y HN 0.201 nan 8.280 nan 0.000 0.554 38 Q N 1.092 120.907 119.800 0.025 0.000 2.046 38 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 38 Q C 2.140 178.066 176.000 -0.123 0.000 0.975 38 Q CA 1.732 57.514 55.803 -0.035 0.000 0.836 38 Q CB -0.104 28.626 28.738 -0.014 0.000 0.896 38 Q HN 0.116 nan 8.270 nan 0.000 0.428 39 K N -0.706 119.583 120.400 -0.185 0.000 2.057 39 K HA -0.063 4.258 4.320 0.001 0.000 0.207 39 K C 1.833 178.234 176.600 -0.333 0.000 1.049 39 K CA 1.428 57.576 56.287 -0.232 0.000 0.931 39 K CB -0.628 31.724 32.500 -0.247 0.000 0.714 39 K HN 0.160 nan 8.250 nan 0.000 0.440 40 V N 1.141 120.763 119.914 -0.487 0.000 2.295 40 V HA -0.266 3.855 4.120 0.001 0.000 0.246 40 V C 2.601 178.417 176.094 -0.464 0.000 1.049 40 V CA 2.279 64.225 62.300 -0.590 0.000 1.024 40 V CB -0.563 30.891 31.823 -0.614 0.000 0.648 40 V HN 0.546 nan 8.190 nan 0.000 0.447 41 Q N -0.184 119.447 119.800 -0.281 0.000 2.124 41 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 41 Q C 2.441 178.325 176.000 -0.193 0.000 0.977 41 Q CA 1.740 57.419 55.803 -0.206 0.000 0.850 41 Q CB -0.042 28.629 28.738 -0.112 0.000 0.901 41 Q HN 0.570 nan 8.270 nan 0.000 0.429 42 R N -0.138 120.257 120.500 -0.175 0.000 2.092 42 R HA -0.057 4.284 4.340 0.001 0.000 0.231 42 R C 2.447 178.669 176.300 -0.130 0.000 1.119 42 R CA 1.165 57.182 56.100 -0.137 0.000 0.970 42 R CB -0.215 30.020 30.300 -0.109 0.000 0.864 42 R HN 0.313 nan 8.270 nan 0.000 0.440 43 L N 0.776 121.906 121.223 -0.155 0.000 2.046 43 L HA -0.196 4.145 4.340 0.001 0.000 0.208 43 L C 2.198 179.090 176.870 0.037 0.000 1.077 43 L CA 1.525 56.358 54.840 -0.012 0.000 0.747 43 L CB -0.322 41.639 42.059 -0.164 0.000 0.896 43 L HN 0.145 nan 8.230 nan 0.000 0.432 44 K N -0.457 119.796 120.400 -0.245 0.000 2.155 44 K HA -0.159 4.162 4.320 0.001 0.000 0.203 44 K C 2.163 178.764 176.600 0.001 0.000 1.052 44 K CA 1.007 57.219 56.287 -0.124 0.000 0.948 44 K CB -0.015 32.284 32.500 -0.335 0.000 0.728 44 K HN 0.335 nan 8.250 nan 0.000 0.448 45 Q N 0.434 120.189 119.800 -0.074 0.000 2.049 45 Q HA -0.181 4.160 4.340 0.001 0.000 0.198 45 Q C 2.014 177.943 176.000 -0.119 0.000 0.971 45 Q CA 1.502 57.258 55.803 -0.079 0.000 0.833 45 Q CB 0.091 28.770 28.738 -0.098 0.000 0.896 45 Q HN 0.203 nan 8.270 nan 0.000 0.434 46 E N -0.293 119.782 120.200 -0.207 0.000 2.107 46 E HA -0.119 4.232 4.350 0.001 0.000 0.191 46 E C -0.372 175.866 176.600 -0.604 0.000 0.982 46 E CA 0.856 56.966 56.400 -0.484 0.000 0.809 46 E CB 0.246 29.523 29.700 -0.705 0.000 0.756 46 E HN 0.330 nan 8.360 nan 0.000 0.459 47 Y N -0.156 120.197 120.300 0.088 0.000 2.836 47 Y HA 0.371 4.921 4.550 0.001 0.000 0.359 47 Y C 0.596 176.592 175.900 0.160 0.000 1.060 47 Y CA -0.612 57.567 58.100 0.132 0.000 1.161 47 Y CB 0.758 39.422 38.460 0.341 0.000 1.225 47 Y HN -0.143 nan 8.280 nan 0.000 0.621 48 R N 0.878 121.437 120.500 0.098 0.000 2.293 48 R HA -0.171 4.170 4.340 0.001 0.000 0.219 48 R C 2.231 178.521 176.300 -0.017 0.000 1.091 48 R CA 1.151 57.294 56.100 0.071 0.000 1.004 48 R CB 0.098 30.397 30.300 -0.003 0.000 0.865 48 R HN 0.632 nan 8.270 nan 0.000 0.469 49 Q N -0.226 119.439 119.800 -0.226 0.000 2.297 49 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 49 Q C -0.079 175.653 176.000 -0.447 0.000 0.962 49 Q CA 1.004 56.462 55.803 -0.574 0.000 0.879 49 Q CB -0.158 27.816 28.738 -1.274 0.000 0.947 49 Q HN 0.356 nan 8.270 nan 0.000 0.462 50 Y N 2.094 122.310 120.300 -0.140 0.000 2.336 50 Y HA 0.132 4.683 4.550 0.002 0.000 0.331 50 Y C 0.221 175.971 175.900 -0.250 0.000 1.211 50 Y CA -0.461 57.479 58.100 -0.267 0.000 1.346 50 Y CB 0.724 38.774 38.460 -0.683 0.000 1.271 50 Y HN 0.020 nan 8.280 nan 0.000 0.538 51 D N 2.199 122.553 120.400 -0.077 0.000 2.193 51 D HA 0.125 4.766 4.640 0.001 0.000 0.244 51 D C -1.182 175.015 176.300 -0.172 0.000 1.064 51 D CA -0.260 53.725 54.000 -0.025 0.000 0.845 51 D CB 1.007 41.834 40.800 0.045 0.000 1.148 51 D HN 0.436 nan 8.370 nan 0.000 0.464 52 W N 1.223 122.594 121.300 0.118 0.000 2.551 52 W HA 0.512 5.172 4.660 0.002 0.000 0.330 52 W C -0.358 176.208 176.519 0.077 0.000 1.063 52 W CA -0.733 56.665 57.345 0.087 0.000 1.222 52 W CB 1.454 30.956 29.460 0.070 0.000 1.349 52 W HN -0.046 nan 8.180 nan 0.000 0.536 53 V N 4.499 124.598 119.914 0.308 0.000 2.638 53 V HA 0.396 4.517 4.120 0.001 0.000 0.306 53 V C -0.614 175.622 176.094 0.237 0.000 1.052 53 V CA -1.022 61.407 62.300 0.216 0.000 0.885 53 V CB 1.700 33.604 31.823 0.135 0.000 0.999 53 V HN 0.262 nan 8.190 nan 0.000 0.424 54 I N 4.068 124.764 120.570 0.209 0.000 2.336 54 I HA 0.710 4.880 4.170 0.001 0.000 0.292 54 I C 0.440 176.647 176.117 0.150 0.000 0.991 54 I CA 0.202 61.628 61.300 0.210 0.000 1.227 54 I CB 1.644 39.797 38.000 0.254 0.000 1.366 54 I HN 0.730 nan 8.210 nan 0.000 0.466 55 A N 6.812 129.707 122.820 0.125 0.000 2.355 55 A HA 0.772 5.093 4.320 0.001 0.000 0.317 55 A C -0.215 177.398 177.584 0.048 0.000 1.094 55 A CA -0.716 51.368 52.037 0.079 0.000 0.764 55 A CB 0.998 20.037 19.000 0.066 0.000 1.230 55 A HN 0.673 nan 8.150 nan 0.000 0.448 56 R N 2.606 123.126 120.500 0.033 0.000 2.443 56 R HA 0.173 4.513 4.340 0.001 0.000 0.287 56 R C -0.801 175.499 176.300 0.001 0.000 1.425 56 R CA -0.181 55.921 56.100 0.003 0.000 1.300 56 R CB 0.606 30.915 30.300 0.015 0.000 1.129 56 R HN 0.834 nan 8.270 nan 0.000 0.577 57 E N 3.658 123.855 120.200 -0.004 0.000 2.014 57 E HA 0.089 4.440 4.350 0.001 0.000 0.275 57 E C -1.027 175.566 176.600 -0.012 0.000 0.997 57 E CA -0.438 55.961 56.400 -0.002 0.000 0.804 57 E CB 0.688 30.391 29.700 0.005 0.000 1.090 57 E HN 0.340 nan 8.360 nan 0.000 0.401 58 D N 3.562 123.955 120.400 -0.012 0.000 2.400 58 D HA 0.060 4.701 4.640 0.001 0.000 0.238 58 D C 0.278 176.569 176.300 -0.015 0.000 1.157 58 D CA 0.318 54.307 54.000 -0.018 0.000 0.889 58 D CB 0.813 41.605 40.800 -0.013 0.000 1.199 58 D HN 0.352 nan 8.370 nan 0.000 0.436 62 K N 3.470 123.849 120.400 -0.034 0.000 2.507 62 K HA 0.821 5.142 4.320 0.001 0.000 0.252 62 K C -1.041 175.697 176.600 0.231 0.000 0.943 62 K CA -0.547 55.801 56.287 0.101 0.000 0.808 62 K CB 2.388 34.922 32.500 0.058 0.000 1.142 62 K HN 0.773 nan 8.250 nan 0.000 0.426 63 A N 5.362 128.366 122.820 0.306 0.000 2.256 63 A HA 0.521 4.842 4.320 0.001 0.000 0.317 63 A C -0.544 177.233 177.584 0.321 0.000 1.318 63 A CA -0.633 51.576 52.037 0.287 0.000 0.894 63 A CB -0.069 18.985 19.000 0.091 0.000 1.165 63 A HN 0.709 nan 8.150 nan 0.000 0.525 64 I N 2.825 123.574 120.570 0.298 0.000 2.330 64 I HA 0.461 4.631 4.170 0.001 0.000 0.289 64 I C 0.817 176.904 176.117 -0.051 0.000 1.001 64 I CA -0.226 61.155 61.300 0.135 0.000 1.193 64 I CB 1.994 40.038 38.000 0.073 0.000 1.345 64 I HN 0.653 nan 8.210 nan 0.000 0.461 65 G N 3.578 112.043 108.800 -0.557 0.000 2.343 65 G HA2 0.624 4.585 3.960 0.001 0.000 0.319 65 G HA3 0.624 4.585 3.960 0.001 0.000 0.319 65 G C -0.726 173.843 174.900 -0.552 0.000 1.126 65 G CA -0.193 44.071 45.100 -1.394 0.000 0.889 65 G HN 0.435 nan 8.290 nan 0.000 0.457 66 T N 0.824 115.276 114.554 -0.169 0.000 2.893 66 T HA 0.600 4.951 4.350 0.001 0.000 0.293 66 T C -1.972 172.892 174.700 0.273 0.000 1.027 66 T CA -0.260 61.911 62.100 0.119 0.000 0.988 66 T CB 1.423 70.298 68.868 0.011 0.000 1.043 66 T HN 0.562 nan 8.240 nan 0.000 0.461 67 Y N 1.647 122.014 120.300 0.112 0.000 2.409 67 Y HA 0.497 5.047 4.550 0.001 0.000 0.321 67 Y C -0.984 174.966 175.900 0.083 0.000 1.209 67 Y CA -0.856 57.247 58.100 0.004 0.000 1.086 67 Y CB 1.523 39.822 38.460 -0.269 0.000 1.320 67 Y HN 0.599 nan 8.280 nan 0.000 0.440 68 T N 4.312 118.468 114.554 -0.662 0.000 2.792 68 T HA 0.314 4.664 4.350 0.001 0.000 0.280 68 T C -1.350 172.821 174.700 -0.881 0.000 0.990 68 T CA -0.626 61.105 62.100 -0.615 0.000 0.960 68 T CB 0.751 69.448 68.868 -0.285 0.000 0.939 68 T HN 0.665 nan 8.240 nan 0.000 0.439 69 D N 3.698 123.747 120.400 -0.585 0.000 2.393 69 D HA 0.275 4.916 4.640 0.001 0.000 0.232 69 D C 0.871 177.102 176.300 -0.114 0.000 1.192 69 D CA -0.280 53.571 54.000 -0.250 0.000 0.882 69 D CB 1.183 42.060 40.800 0.129 0.000 1.038 69 D HN 0.614 nan 8.370 nan 0.000 0.499 70 K N 2.526 122.873 120.400 -0.088 0.000 2.217 70 K HA -0.081 4.240 4.320 0.001 0.000 0.202 70 K C 1.811 178.404 176.600 -0.011 0.000 1.051 70 K CA 0.595 56.852 56.287 -0.050 0.000 0.952 70 K CB 0.368 32.846 32.500 -0.036 0.000 0.736 70 K HN 0.260 nan 8.250 nan 0.000 0.453 71 K N 0.653 121.064 120.400 0.019 0.000 2.103 71 K HA -0.051 4.269 4.320 0.001 0.000 0.204 71 K C 1.047 177.669 176.600 0.036 0.000 1.052 71 K CA 1.152 57.458 56.287 0.032 0.000 0.945 71 K CB 0.219 32.750 32.500 0.050 0.000 0.722 71 K HN 0.039 nan 8.250 nan 0.000 0.443 72 N N 0.895 119.627 118.700 0.053 0.000 2.236 72 N HA 0.061 4.802 4.740 0.001 0.000 0.196 72 N C -0.723 174.814 175.510 0.045 0.000 1.114 72 N CA 0.090 53.182 53.050 0.070 0.000 0.859 72 N CB 0.534 39.101 38.487 0.133 0.000 0.982 72 N HN 0.128 nan 8.380 nan 0.000 0.493 73 R N 0.146 120.647 120.500 0.002 0.000 3.264 73 R HA -0.146 4.195 4.340 0.001 0.000 0.251 73 R C -0.463 175.792 176.300 -0.075 0.000 0.971 73 R CA 0.660 56.739 56.100 -0.035 0.000 0.658 73 R CB -2.220 28.073 30.300 -0.013 0.000 1.095 73 R HN 0.046 nan 8.270 nan 0.000 0.443 74 T N -1.142 113.338 114.554 -0.125 0.000 2.923 74 T HA 0.567 4.917 4.350 0.001 0.000 0.311 74 T C -1.013 173.453 174.700 -0.390 0.000 1.183 74 T CA -0.433 61.508 62.100 -0.265 0.000 1.020 74 T CB 1.942 70.721 68.868 -0.148 0.000 1.165 74 T HN 0.125 nan 8.240 nan 0.000 0.482 75 S N 2.152 117.507 115.700 -0.575 0.000 2.513 75 S HA 0.835 5.306 4.470 0.001 0.000 0.299 75 S C -1.489 172.746 174.600 -0.608 0.000 1.087 75 S CA -0.483 57.437 58.200 -0.467 0.000 1.012 75 S CB 0.673 63.689 63.200 -0.308 0.000 1.044 75 S HN 0.529 nan 8.310 nan 0.000 0.485 76 F N 1.475 121.429 119.950 0.007 0.000 2.546 76 F HA 0.664 5.192 4.527 0.001 0.000 0.320 76 F C 0.361 176.294 175.800 0.221 0.000 1.076 76 F CA -0.863 57.234 58.000 0.162 0.000 0.928 76 F CB 1.611 40.829 39.000 0.364 0.000 1.189 76 F HN 0.301 nan 8.300 nan 0.000 0.465 77 R N 2.845 123.561 120.500 0.360 0.000 2.538 77 R HA 0.608 4.949 4.340 0.001 0.000 0.292 77 R C -2.217 174.162 176.300 0.131 0.000 1.008 77 R CA -0.578 55.627 56.100 0.175 0.000 0.896 77 R CB 1.638 31.974 30.300 0.060 0.000 1.187 77 R HN 0.818 nan 8.270 nan 0.000 0.440 78 L N 4.072 125.178 121.223 -0.194 0.000 2.325 78 L HA 0.453 4.794 4.340 0.001 0.000 0.281 78 L C -1.098 175.714 176.870 -0.095 0.000 1.004 78 L CA -0.477 54.245 54.840 -0.196 0.000 0.823 78 L CB 1.894 43.572 42.059 -0.635 0.000 1.236 78 L HN 0.693 nan 8.230 nan 0.000 0.415 79 Q N 4.909 124.759 119.800 0.084 0.000 2.290 79 Q HA 0.423 4.764 4.340 0.001 0.000 0.269 79 Q C -1.891 174.174 176.000 0.110 0.000 1.016 79 Q CA -0.548 55.329 55.803 0.123 0.000 0.754 79 Q CB 2.386 31.206 28.738 0.137 0.000 1.247 79 Q HN 0.607 nan 8.270 nan 0.000 0.451 80 L N 4.997 126.255 121.223 0.058 0.000 2.272 80 L HA 0.599 4.940 4.340 0.001 0.000 0.289 80 L C -1.143 175.731 176.870 0.007 0.000 1.032 80 L CA -0.682 54.130 54.840 -0.048 0.000 0.810 80 L CB 1.571 43.493 42.059 -0.227 0.000 1.205 80 L HN 0.495 nan 8.230 nan 0.000 0.422 81 V N 3.105 122.866 119.914 -0.254 0.000 2.604 81 V HA 0.549 4.670 4.120 0.001 0.000 0.305 81 V C -0.126 175.861 176.094 -0.178 0.000 1.043 81 V CA -0.489 61.640 62.300 -0.284 0.000 0.888 81 V CB 2.182 33.575 31.823 -0.717 0.000 0.995 81 V HN 0.766 nan 8.190 nan 0.000 0.429 82 T N 1.905 116.360 114.554 -0.165 0.000 2.909 82 T HA 0.551 4.902 4.350 0.001 0.000 0.299 82 T C -0.370 174.223 174.700 -0.179 0.000 1.073 82 T CA -0.278 61.728 62.100 -0.155 0.000 0.999 82 T CB 1.588 70.371 68.868 -0.142 0.000 1.098 82 T HN 0.968 nan 8.240 nan 0.000 0.477 83 T N 3.446 117.947 114.554 -0.087 0.000 2.728 83 T HA 0.378 4.728 4.350 0.001 0.000 0.296 83 T C 1.452 176.111 174.700 -0.068 0.000 0.940 83 T CA -0.714 61.347 62.100 -0.065 0.000 1.013 83 T CB 0.786 69.647 68.868 -0.013 0.000 0.912 83 T HN 0.558 nan 8.240 nan 0.000 0.484 84 L N 2.154 123.325 121.223 -0.088 0.000 2.093 84 L HA 0.195 4.536 4.340 0.001 0.000 0.208 84 L C 1.631 178.492 176.870 -0.015 0.000 1.085 84 L CA 1.055 55.852 54.840 -0.072 0.000 0.755 84 L CB -0.026 41.983 42.059 -0.083 0.000 0.904 84 L HN 0.622 nan 8.230 nan 0.000 0.435 85 K N 1.345 121.739 120.400 -0.010 0.000 2.184 85 K HA 0.206 4.527 4.320 0.001 0.000 0.259 85 K C -1.044 175.568 176.600 0.019 0.000 1.119 85 K CA -0.041 56.248 56.287 0.004 0.000 0.991 85 K CB 0.084 32.578 32.500 -0.009 0.000 1.522 85 K HN -0.008 nan 8.250 nan 0.000 0.405 86 K N 1.402 121.837 120.400 0.058 0.000 2.688 86 K HA 0.044 4.365 4.320 0.001 0.000 0.270 86 K C -0.834 175.887 176.600 0.202 0.000 1.013 86 K CA -0.552 55.785 56.287 0.084 0.000 0.924 86 K CB 0.787 33.321 32.500 0.056 0.000 1.378 86 K HN 0.547 nan 8.250 nan 0.000 0.402 87 H N 1.611 120.683 119.070 0.004 0.000 2.567 87 H HA 0.133 4.690 4.556 0.001 0.000 0.294 87 H C -0.322 175.012 175.328 0.009 0.000 1.050 87 H CA -0.027 56.025 56.048 0.006 0.000 1.168 87 H CB 0.494 30.260 29.762 0.006 0.000 1.422 87 H HN 0.222 nan 8.280 nan 0.000 0.562 88 N N 1.665 120.426 118.700 0.101 0.000 2.710 88 N HA 0.104 4.845 4.740 0.001 0.000 0.244 88 N C -3.188 172.349 175.510 0.045 0.000 1.321 88 N CA -1.192 51.889 53.050 0.052 0.000 0.758 88 N CB 1.710 40.224 38.487 0.045 0.000 1.284 88 N HN 0.078 nan 8.380 nan 0.000 0.530 89 P HA 0.189 nan 4.420 nan 0.000 0.284 89 P C -0.323 177.000 177.300 0.039 0.000 1.253 89 P CA -0.056 63.065 63.100 0.035 0.000 0.800 89 P CB 0.927 32.641 31.700 0.023 0.000 0.961 90 T N -0.389 114.191 114.554 0.044 0.000 2.767 90 T HA 0.586 4.937 4.350 0.001 0.000 0.288 90 T C -0.082 174.662 174.700 0.073 0.000 0.963 90 T CA -0.444 61.695 62.100 0.065 0.000 1.019 90 T CB 0.027 68.938 68.868 0.072 0.000 0.923 90 T HN 0.285 nan 8.240 nan 0.000 0.468 91 S N 2.064 117.821 115.700 0.094 0.000 2.632 91 S HA 0.833 5.304 4.470 0.001 0.000 0.289 91 S C -1.475 173.232 174.600 0.177 0.000 1.115 91 S CA -0.939 57.307 58.200 0.076 0.000 0.889 91 S CB 1.275 64.513 63.200 0.063 0.000 1.116 91 S HN 0.970 nan 8.310 nan 0.000 0.486 92 Y N -0.421 119.934 120.300 0.091 0.000 2.638 92 Y HA 0.834 5.385 4.550 0.001 0.000 0.335 92 Y C -1.990 173.989 175.900 0.132 0.000 1.155 92 Y CA -1.499 56.658 58.100 0.095 0.000 1.046 92 Y CB 0.636 39.139 38.460 0.071 0.000 1.303 92 Y HN 0.547 nan 8.280 nan 0.000 0.460 93 L N 3.629 125.099 121.223 0.413 0.000 2.333 93 L HA 0.761 5.102 4.340 0.001 0.000 0.280 93 L C -1.794 175.443 176.870 0.611 0.000 1.004 93 L CA -0.935 54.154 54.840 0.414 0.000 0.820 93 L CB 1.555 43.851 42.059 0.395 0.000 1.247 93 L HN 0.824 nan 8.230 nan 0.000 0.416 94 L N 5.702 127.246 121.223 0.537 0.000 2.362 94 L HA 0.568 4.909 4.340 0.001 0.000 0.275 94 L C -1.903 175.259 176.870 0.488 0.000 0.998 94 L CA -0.332 54.817 54.840 0.516 0.000 0.820 94 L CB 1.555 43.868 42.059 0.423 0.000 1.270 94 L HN 0.628 nan 8.230 nan 0.000 0.415 95 Y N 4.096 124.660 120.300 0.440 0.000 2.341 95 Y HA 0.651 5.202 4.550 0.001 0.000 0.338 95 Y C -1.051 175.138 175.900 0.482 0.000 0.965 95 Y CA -0.734 57.558 58.100 0.319 0.000 1.108 95 Y CB 1.313 39.859 38.460 0.144 0.000 1.180 95 Y HN 0.813 nan 8.280 nan 0.000 0.458 96 E N 5.933 126.131 120.200 -0.004 0.000 2.263 96 E HA 0.287 4.638 4.350 0.001 0.000 0.268 96 E C -1.692 174.830 176.600 -0.130 0.000 0.884 96 E CA -0.594 55.806 56.400 -0.001 0.000 0.766 96 E CB 1.857 31.577 29.700 0.033 0.000 1.196 96 E HN 0.872 nan 8.360 nan 0.000 0.416 100 L N 2.066 123.123 121.223 -0.277 0.000 2.611 100 L HA 0.422 4.763 4.340 0.001 0.000 0.229 100 L C 0.362 177.243 176.870 0.019 0.000 1.137 100 L CA 0.402 55.180 54.840 -0.104 0.000 0.901 100 L CB -0.145 41.869 42.059 -0.075 0.000 1.098 100 L HN 0.553 nan 8.230 nan 0.000 0.456 101 E N 0.036 120.280 120.200 0.074 0.000 2.314 101 E HA 0.248 4.599 4.350 0.001 0.000 0.272 101 E C -0.378 176.396 176.600 0.291 0.000 0.884 101 E CA -0.593 55.894 56.400 0.145 0.000 0.753 101 E CB 2.001 31.738 29.700 0.061 0.000 1.213 101 E HN -0.007 nan 8.360 nan 0.000 0.432 102 T N 0.442 115.075 114.554 0.131 0.000 2.916 102 T HA 0.254 4.605 4.350 0.001 0.000 0.303 102 T C -1.986 172.510 174.700 -0.341 0.000 1.025 102 T CA -1.194 60.802 62.100 -0.173 0.000 1.142 102 T CB 0.402 69.214 68.868 -0.093 0.000 0.947 102 T HN 0.155 nan 8.240 nan 0.000 0.544 103 P HA 0.367 nan 4.420 nan 0.000 0.280 103 P C 0.368 177.384 177.300 -0.472 0.000 1.272 103 P CA -0.544 62.271 63.100 -0.474 0.000 0.819 103 P CB 0.875 32.227 31.700 -0.579 0.000 1.122 104 D N -0.537 119.709 120.400 -0.257 0.000 2.133 104 D HA -0.122 4.519 4.640 0.001 0.000 0.192 104 D C 0.646 176.802 176.300 -0.240 0.000 1.001 104 D CA 1.855 55.740 54.000 -0.192 0.000 0.844 104 D CB -0.123 40.618 40.800 -0.098 0.000 0.944 104 D HN 0.363 nan 8.370 nan 0.000 0.447 105 S N -1.173 114.369 115.700 -0.263 0.000 2.775 105 S HA 0.200 4.671 4.470 0.001 0.000 0.277 105 S C 0.226 174.700 174.600 -0.211 0.000 1.156 105 S CA -0.795 57.286 58.200 -0.199 0.000 1.081 105 S CB -0.140 63.022 63.200 -0.065 0.000 1.054 105 S HN 0.166 nan 8.310 nan 0.000 0.482 106 W N 3.448 124.654 121.300 -0.157 0.000 2.308 106 W HA -0.185 4.476 4.660 0.002 0.000 0.301 106 W C 2.155 178.600 176.519 -0.123 0.000 1.220 106 W CA 1.205 58.417 57.345 -0.222 0.000 1.240 106 W CB -0.219 29.113 29.460 -0.215 0.000 1.142 106 W HN 0.639 nan 8.180 nan 0.000 0.521 107 N N -0.117 118.676 118.700 0.155 0.000 2.250 107 N HA -0.133 4.608 4.740 0.001 0.000 0.181 107 N C 1.095 176.682 175.510 0.129 0.000 1.017 107 N CA 1.510 54.630 53.050 0.117 0.000 0.866 107 N CB -0.593 37.937 38.487 0.072 0.000 0.985 107 N HN 0.233 nan 8.380 nan 0.000 0.429 108 D N 0.127 120.577 120.400 0.083 0.000 2.219 108 D HA -0.097 4.544 4.640 0.001 0.000 0.205 108 D C 1.980 178.355 176.300 0.125 0.000 0.970 108 D CA 1.109 55.163 54.000 0.091 0.000 0.851 108 D CB -0.107 40.724 40.800 0.052 0.000 0.943 108 D HN 0.391 nan 8.370 nan 0.000 0.488 109 T N -1.591 113.023 114.554 0.101 0.000 2.851 109 T HA -0.180 4.171 4.350 0.001 0.000 0.262 109 T C 2.110 176.957 174.700 0.246 0.000 1.043 109 T CA 0.469 62.653 62.100 0.140 0.000 1.140 109 T CB -0.587 68.288 68.868 0.012 0.000 0.872 109 T HN 0.067 nan 8.240 nan 0.000 0.446 110 Y N 2.033 122.400 120.300 0.111 0.000 2.145 110 Y HA -0.041 4.509 4.550 0.001 0.000 0.286 110 Y C 2.446 178.483 175.900 0.229 0.000 1.145 110 Y CA 2.067 60.268 58.100 0.168 0.000 1.148 110 Y CB -0.280 38.239 38.460 0.098 0.000 0.981 110 Y HN 0.356 nan 8.280 nan 0.000 0.507 111 E N -0.602 119.820 120.200 0.369 0.000 2.153 111 E HA -0.247 4.104 4.350 0.001 0.000 0.194 111 E C 2.210 178.932 176.600 0.203 0.000 0.988 111 E CA 0.992 57.551 56.400 0.265 0.000 0.811 111 E CB -0.109 29.712 29.700 0.202 0.000 0.746 111 E HN 0.547 nan 8.360 nan 0.000 0.466 112 Q N -0.063 119.870 119.800 0.221 0.000 2.046 112 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 112 Q C 2.044 178.199 176.000 0.257 0.000 0.975 112 Q CA 1.123 57.057 55.803 0.219 0.000 0.836 112 Q CB -0.258 28.627 28.738 0.245 0.000 0.896 112 Q HN 0.303 nan 8.270 nan 0.000 0.428 113 F N 1.727 121.779 119.950 0.170 0.000 2.069 113 F HA -0.246 4.281 4.527 0.001 0.000 0.298 113 F C 2.422 178.315 175.800 0.156 0.000 1.113 113 F CA 2.058 60.184 58.000 0.210 0.000 1.214 113 F CB -0.103 38.962 39.000 0.108 0.000 0.978 113 F HN 0.155 nan 8.300 nan 0.000 0.474 114 E N 0.151 120.428 120.200 0.129 0.000 2.070 114 E HA -0.326 4.024 4.350 0.001 0.000 0.197 114 E C 2.474 179.091 176.600 0.029 0.000 1.004 114 E CA 1.622 58.051 56.400 0.048 0.000 0.805 114 E CB -0.281 29.468 29.700 0.081 0.000 0.744 114 E HN 0.397 nan 8.360 nan 0.000 0.451 115 R N 0.401 120.936 120.500 0.058 0.000 2.080 115 R HA -0.209 4.132 4.340 0.001 0.000 0.236 115 R C 2.193 178.485 176.300 -0.014 0.000 1.137 115 R CA 2.184 58.308 56.100 0.040 0.000 0.943 115 R CB -0.116 30.223 30.300 0.065 0.000 0.846 115 R HN 0.204 nan 8.270 nan 0.000 0.431 116 E N -0.881 119.293 120.200 -0.043 0.000 2.153 116 E HA -0.163 4.188 4.350 0.001 0.000 0.194 116 E C 1.911 178.337 176.600 -0.290 0.000 0.988 116 E CA 1.693 58.001 56.400 -0.153 0.000 0.811 116 E CB -0.053 29.562 29.700 -0.141 0.000 0.746 116 E HN 0.340 nan 8.360 nan 0.000 0.466 117 T N 0.990 115.400 114.554 -0.240 0.000 2.635 117 T HA -0.178 4.173 4.350 0.001 0.000 0.267 117 T C 1.773 176.482 174.700 0.014 0.000 1.040 117 T CA 1.134 63.167 62.100 -0.110 0.000 1.156 117 T CB -0.210 68.665 68.868 0.013 0.000 0.863 117 T HN 0.102 nan 8.240 nan 0.000 0.430 118 L N 0.241 121.478 121.223 0.023 0.000 2.093 118 L HA 0.029 4.370 4.340 0.001 0.000 0.208 118 L C 2.964 179.840 176.870 0.009 0.000 1.085 118 L CA 1.260 56.133 54.840 0.054 0.000 0.755 118 L CB -0.830 41.255 42.059 0.043 0.000 0.904 118 L HN 0.334 nan 8.230 nan 0.000 0.435 119 G N 0.218 108.989 108.800 -0.048 0.000 2.408 119 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 119 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 119 G C 1.599 176.454 174.900 -0.076 0.000 1.150 119 G CA 0.604 45.675 45.100 -0.048 0.000 0.776 119 G HN 0.277 nan 8.290 nan 0.000 0.542 120 I N -0.844 119.579 120.570 -0.244 0.000 2.333 120 I HA 0.060 4.231 4.170 0.001 0.000 0.246 120 I C 1.937 177.841 176.117 -0.355 0.000 1.106 120 I CA 0.723 61.770 61.300 -0.422 0.000 1.411 120 I CB 0.005 37.409 38.000 -0.994 0.000 1.082 120 I HN 0.065 nan 8.210 nan 0.000 0.420 121 F N 0.023 119.948 119.950 -0.041 0.000 2.717 121 F HA 0.165 4.693 4.527 0.001 0.000 0.295 121 F C 1.113 176.916 175.800 0.005 0.000 1.117 121 F CA -0.189 57.808 58.000 -0.005 0.000 1.361 121 F CB -0.334 38.672 39.000 0.010 0.000 1.112 121 F HN -0.009 nan 8.300 nan 0.000 0.594 122 Q N 1.077 120.968 119.800 0.151 0.000 2.461 122 Q HA -0.271 4.069 4.340 0.001 0.000 0.273 122 Q C -0.045 176.015 176.000 0.101 0.000 1.163 122 Q CA 1.267 57.127 55.803 0.095 0.000 0.929 122 Q CB -1.531 27.246 28.738 0.065 0.000 1.334 122 Q HN 0.713 nan 8.270 nan 0.000 0.499 123 E N -0.789 119.487 120.200 0.128 0.000 2.388 123 E HA 0.348 4.699 4.350 0.001 0.000 0.281 123 E C -1.459 175.193 176.600 0.086 0.000 1.046 123 E CA -1.003 55.449 56.400 0.088 0.000 0.825 123 E CB 1.342 31.085 29.700 0.071 0.000 1.243 123 E HN 0.065 nan 8.360 nan 0.000 0.438 124 K N 2.749 123.181 120.400 0.054 0.000 2.312 124 K HA 0.311 4.631 4.320 0.001 0.000 0.287 124 K C -0.337 176.275 176.600 0.020 0.000 1.062 124 K CA -0.299 56.017 56.287 0.049 0.000 0.934 124 K CB 0.816 33.340 32.500 0.041 0.000 1.027 124 K HN 0.416 nan 8.250 nan 0.000 0.478 125 V N 0.868 120.790 119.914 0.015 0.000 3.046 125 V HA 0.458 4.579 4.120 0.001 0.000 0.316 125 V C -0.104 175.994 176.094 0.006 0.000 1.104 125 V CA -1.188 61.088 62.300 -0.039 0.000 1.006 125 V CB 1.609 33.318 31.823 -0.191 0.000 1.058 125 V HN 0.357 nan 8.190 nan 0.000 0.440 126 V N 2.968 122.883 119.914 0.002 0.000 2.637 126 V HA 0.288 4.409 4.120 0.001 0.000 0.296 126 V C 0.248 176.350 176.094 0.013 0.000 1.046 126 V CA 0.216 62.489 62.300 -0.044 0.000 1.066 126 V CB 0.758 32.502 31.823 -0.131 0.000 0.968 126 V HN 0.678 nan 8.190 nan 0.000 0.483 127 I N 5.122 125.670 120.570 -0.036 0.000 2.354 127 I HA 0.407 4.578 4.170 0.001 0.000 0.292 127 I C -0.772 175.295 176.117 -0.082 0.000 0.989 127 I CA -0.208 61.141 61.300 0.082 0.000 1.188 127 I CB 1.301 39.375 38.000 0.124 0.000 1.342 127 I HN 0.408 nan 8.210 nan 0.000 0.457 128 F N 3.591 123.430 119.950 -0.185 0.000 2.427 128 F HA 0.390 4.917 4.527 0.001 0.000 0.346 128 F C 0.499 176.240 175.800 -0.100 0.000 1.120 128 F CA -0.440 57.424 58.000 -0.227 0.000 1.033 128 F CB 1.768 40.404 39.000 -0.608 0.000 1.126 128 F HN 0.268 nan 8.300 nan 0.000 0.462 129 T N 2.620 117.266 114.554 0.154 0.000 2.797 129 T HA 0.465 4.816 4.350 0.001 0.000 0.279 129 T C -1.172 173.614 174.700 0.143 0.000 0.991 129 T CA -0.574 61.617 62.100 0.152 0.000 0.979 129 T CB 1.264 70.219 68.868 0.146 0.000 0.943 129 T HN 0.733 nan 8.240 nan 0.000 0.444 130 C N 5.860 125.251 119.300 0.151 0.000 2.516 130 C HA 0.670 5.130 4.460 0.001 0.000 0.338 130 C C -1.531 173.534 174.990 0.124 0.000 1.132 130 C CA -0.832 58.260 59.018 0.123 0.000 1.310 130 C CB -0.309 27.511 27.740 0.133 0.000 1.898 130 C HN 0.748 nan 8.230 nan 0.000 0.452 131 L N 6.026 127.298 121.223 0.081 0.000 2.334 131 L HA 0.619 4.960 4.340 0.001 0.000 0.276 131 L C -0.239 176.669 176.870 0.064 0.000 1.014 131 L CA 0.079 54.973 54.840 0.089 0.000 0.815 131 L CB 1.749 43.818 42.059 0.017 0.000 1.268 131 L HN 0.717 nan 8.230 nan 0.000 0.428 132 N N 1.343 120.092 118.700 0.080 0.000 2.321 132 N HA 0.778 5.519 4.740 0.001 0.000 0.299 132 N C -0.178 175.376 175.510 0.073 0.000 1.048 132 N CA -0.258 52.830 53.050 0.063 0.000 0.836 132 N CB 2.925 41.444 38.487 0.054 0.000 1.269 132 N HN 0.832 nan 8.380 nan 0.000 0.486 133 G N -0.035 108.800 108.800 0.060 0.000 2.660 133 G HA2 0.402 4.363 3.960 0.001 0.000 0.290 133 G HA3 0.402 4.363 3.960 0.001 0.000 0.290 133 G C -1.681 173.264 174.900 0.075 0.000 1.432 133 G CA -0.568 44.557 45.100 0.042 0.000 0.807 133 G HN 0.687 nan 8.290 nan 0.000 0.485 134 H N -1.027 118.058 119.070 0.024 0.000 2.797 134 H HA 0.692 5.249 4.556 0.001 0.000 0.372 134 H C -1.145 174.193 175.328 0.017 0.000 1.168 134 H CA -0.907 55.153 56.048 0.019 0.000 1.163 134 H CB 1.719 31.492 29.762 0.019 0.000 1.778 134 H HN 0.389 nan 8.280 nan 0.000 0.551 135 L N 1.085 122.378 121.223 0.117 0.000 2.357 135 L HA 0.106 4.447 4.340 0.001 0.000 0.273 135 L C 0.289 177.243 176.870 0.140 0.000 1.080 135 L CA -0.736 54.141 54.840 0.062 0.000 0.803 135 L CB 0.821 42.912 42.059 0.052 0.000 1.174 135 L HN 0.652 nan 8.230 nan 0.000 0.443 136 D N 1.243 121.688 120.400 0.075 0.000 2.382 136 D HA -0.055 4.586 4.640 0.001 0.000 0.259 136 D C 0.528 176.879 176.300 0.084 0.000 1.224 136 D CA -0.079 53.976 54.000 0.092 0.000 0.894 136 D CB 0.727 41.553 40.800 0.043 0.000 1.127 136 D HN 0.491 nan 8.370 nan 0.000 0.487 137 D N 1.981 122.438 120.400 0.095 0.000 2.340 137 D HA -0.063 4.578 4.640 0.001 0.000 0.220 137 D C 0.539 176.872 176.300 0.055 0.000 1.039 137 D CA -0.328 53.714 54.000 0.070 0.000 0.866 137 D CB -0.467 40.368 40.800 0.058 0.000 0.913 137 D HN 0.295 nan 8.370 nan 0.000 0.523 141 I N 1.354 121.911 120.570 -0.022 0.000 2.406 141 I HA -0.037 4.134 4.170 0.001 0.000 0.249 141 I C 1.841 177.940 176.117 -0.030 0.000 1.122 141 I CA 0.950 62.239 61.300 -0.020 0.000 1.431 141 I CB 0.061 38.057 38.000 -0.007 0.000 1.087 141 I HN 0.122 nan 8.210 nan 0.000 0.424 142 V N -1.518 118.372 119.914 -0.039 0.000 2.488 142 V HA -0.150 3.971 4.120 0.001 0.000 0.246 142 V C 2.335 178.387 176.094 -0.070 0.000 1.046 142 V CA 1.383 63.657 62.300 -0.044 0.000 1.053 142 V CB -1.290 30.514 31.823 -0.031 0.000 0.679 142 V HN 0.348 nan 8.190 nan 0.000 0.458 143 L N -0.135 121.022 121.223 -0.110 0.000 2.012 143 L HA -0.234 4.107 4.340 0.001 0.000 0.210 143 L C 2.987 179.805 176.870 -0.086 0.000 1.073 143 L CA 2.304 57.069 54.840 -0.125 0.000 0.748 143 L CB -0.738 41.228 42.059 -0.155 0.000 0.891 143 L HN 0.339 nan 8.230 nan 0.000 0.431 144 Q N -0.378 119.382 119.800 -0.066 0.000 2.119 144 Q HA -0.228 4.113 4.340 0.001 0.000 0.201 144 Q C 2.177 178.156 176.000 -0.035 0.000 0.972 144 Q CA 1.356 57.130 55.803 -0.048 0.000 0.847 144 Q CB 0.010 28.727 28.738 -0.036 0.000 0.903 144 Q HN 0.170 nan 8.270 nan 0.000 0.433 145 K N 1.313 121.693 120.400 -0.033 0.000 2.001 145 K HA -0.187 4.134 4.320 0.001 0.000 0.208 145 K C 1.837 178.423 176.600 -0.022 0.000 1.048 145 K CA 1.575 57.847 56.287 -0.024 0.000 0.932 145 K CB -0.137 32.350 32.500 -0.022 0.000 0.715 145 K HN -0.147 nan 8.250 nan 0.000 0.437 146 K N 0.469 120.854 120.400 -0.025 0.000 2.063 146 K HA 0.018 4.339 4.320 0.001 0.000 0.208 146 K C 1.823 178.416 176.600 -0.011 0.000 1.048 146 K CA 1.567 57.843 56.287 -0.018 0.000 0.928 146 K CB -0.825 31.665 32.500 -0.017 0.000 0.713 146 K HN 0.230 nan 8.250 nan 0.000 0.442 147 A N 0.684 123.494 122.820 -0.018 0.000 1.903 147 A HA -0.291 4.030 4.320 0.001 0.000 0.219 147 A C 1.957 179.550 177.584 0.014 0.000 1.191 147 A CA 2.384 54.417 52.037 -0.006 0.000 0.638 147 A CB -1.027 17.956 19.000 -0.029 0.000 0.823 147 A HN 0.589 nan 8.150 nan 0.000 0.451 148 N N -0.737 117.964 118.700 0.003 0.000 2.106 148 N HA -0.144 4.597 4.740 0.001 0.000 0.188 148 N C 2.012 177.521 175.510 -0.002 0.000 1.029 148 N CA 1.458 54.512 53.050 0.007 0.000 0.848 148 N CB -0.250 38.235 38.487 -0.003 0.000 1.007 148 N HN 0.633 nan 8.380 nan 0.000 0.423 149 Q N 0.474 120.264 119.800 -0.015 0.000 2.096 149 Q HA -0.185 4.156 4.340 0.001 0.000 0.208 149 Q C 2.032 178.000 176.000 -0.053 0.000 0.993 149 Q CA 1.208 56.990 55.803 -0.035 0.000 0.862 149 Q CB -0.262 28.455 28.738 -0.035 0.000 0.915 149 Q HN 0.424 nan 8.270 nan 0.000 0.416 150 L N -0.090 121.121 121.223 -0.021 0.000 2.017 150 L HA -0.204 4.137 4.340 0.001 0.000 0.208 150 L C 2.365 179.286 176.870 0.085 0.000 1.073 150 L CA 0.528 55.370 54.840 0.003 0.000 0.745 150 L CB -0.400 41.723 42.059 0.106 0.000 0.894 150 L HN 0.271 nan 8.230 nan 0.000 0.432 151 L N 0.119 121.404 121.223 0.104 0.000 2.042 151 L HA -0.242 4.099 4.340 0.001 0.000 0.210 151 L C 1.903 178.823 176.870 0.083 0.000 1.076 151 L CA 2.048 56.966 54.840 0.130 0.000 0.749 151 L CB -0.698 41.410 42.059 0.081 0.000 0.893 151 L HN 0.283 nan 8.230 nan 0.000 0.432 152 N N -1.163 117.543 118.700 0.010 0.000 2.250 152 N HA -0.175 4.566 4.740 0.001 0.000 0.181 152 N C 1.626 177.082 175.510 -0.091 0.000 1.017 152 N CA 0.701 53.735 53.050 -0.027 0.000 0.866 152 N CB -0.123 38.344 38.487 -0.033 0.000 0.985 152 N HN 0.274 nan 8.380 nan 0.000 0.429 153 E N 0.346 120.436 120.200 -0.182 0.000 2.208 153 E HA -0.191 4.160 4.350 0.001 0.000 0.202 153 E C 0.713 177.017 176.600 -0.493 0.000 1.014 153 E CA 1.616 57.778 56.400 -0.396 0.000 0.819 153 E CB -0.048 29.288 29.700 -0.606 0.000 0.735 153 E HN 0.471 nan 8.360 nan 0.000 0.469 154 F N -1.871 118.057 119.950 -0.036 0.000 2.549 154 F HA 0.318 4.846 4.527 0.001 0.000 0.275 154 F C 0.599 176.315 175.800 -0.139 0.000 0.990 154 F CA -0.039 57.912 58.000 -0.083 0.000 1.274 154 F CB 0.516 39.487 39.000 -0.049 0.000 1.064 154 F HN -0.189 nan 8.300 nan 0.000 0.715 160 E N -0.280 119.741 120.200 -0.298 0.000 3.447 160 E HA 0.389 4.740 4.350 0.001 0.000 0.317 160 E C -1.549 174.733 176.600 -0.530 0.000 1.173 160 E CA -0.730 55.076 56.400 -0.991 0.000 0.984 160 E CB -0.500 28.748 29.700 -0.754 0.000 1.077 160 E HN 1.214 nan 8.360 nan 0.000 0.501 161 H N 0.472 119.536 119.070 -0.011 0.000 2.906 161 H HA 0.953 5.510 4.556 0.001 0.000 0.337 161 H C -0.611 174.733 175.328 0.027 0.000 1.257 161 H CA -1.338 54.712 56.048 0.003 0.000 1.192 161 H CB 1.782 31.544 29.762 -0.001 0.000 1.912 161 H HN 0.442 nan 8.280 nan 0.000 0.573 162 V N -0.384 119.636 119.914 0.177 0.000 3.121 162 V HA 0.490 4.611 4.120 0.001 0.000 0.308 162 V C -1.307 174.852 176.094 0.108 0.000 1.492 162 V CA -0.657 61.727 62.300 0.140 0.000 1.034 162 V CB 2.812 34.731 31.823 0.159 0.000 1.066 162 V HN 0.659 nan 8.190 nan 0.000 0.472 163 V N 1.114 121.106 119.914 0.129 0.000 2.872 163 V HA 0.399 4.520 4.120 0.001 0.000 0.257 163 V C -1.137 175.046 176.094 0.148 0.000 1.698 163 V CA -0.657 61.713 62.300 0.117 0.000 0.913 163 V CB 1.787 33.647 31.823 0.062 0.000 1.269 163 V HN 0.938 nan 8.190 nan 0.000 0.463 164 E N 3.997 124.315 120.200 0.196 0.000 2.446 164 E HA 0.528 4.879 4.350 0.001 0.000 0.276 164 E C -2.071 174.611 176.600 0.136 0.000 0.969 164 E CA -1.711 54.785 56.400 0.161 0.000 0.800 164 E CB 2.848 32.649 29.700 0.168 0.000 1.341 164 E HN 0.380 nan 8.360 nan 0.000 0.460 165 P HA -0.255 nan 4.420 nan 0.000 0.227 165 P C -0.389 176.959 177.300 0.080 0.000 1.141 165 P CA 1.805 64.945 63.100 0.067 0.000 0.964 165 P CB 0.064 31.793 31.700 0.047 0.000 0.784 166 N N -3.089 115.680 118.700 0.115 0.000 2.646 166 N HA 0.353 5.093 4.740 0.001 0.000 0.303 166 N C -1.145 174.480 175.510 0.193 0.000 1.921 166 N CA -0.326 52.791 53.050 0.112 0.000 0.872 166 N CB 0.454 38.997 38.487 0.092 0.000 1.327 166 N HN 0.009 nan 8.380 nan 0.000 0.492 167 F N 0.678 120.626 119.950 -0.004 0.000 2.641 167 F HA 0.610 5.137 4.527 0.001 0.000 0.308 167 F C -1.776 174.027 175.800 0.004 0.000 1.105 167 F CA -0.810 57.191 58.000 0.002 0.000 0.964 167 F CB 1.409 40.416 39.000 0.012 0.000 1.294 167 F HN -0.192 nan 8.300 nan 0.000 0.442 168 V N 4.588 124.040 119.914 -0.771 0.000 2.817 168 V HA 0.758 4.878 4.120 0.001 0.000 0.303 168 V C -1.650 174.036 176.094 -0.679 0.000 1.151 168 V CA 0.207 62.204 62.300 -0.505 0.000 0.929 168 V CB 2.071 33.760 31.823 -0.222 0.000 1.030 168 V HN 1.057 nan 8.190 nan 0.000 0.427 169 S N 6.785 122.265 115.700 -0.366 0.000 2.548 169 S HA 0.924 5.394 4.470 0.001 0.000 0.286 169 S C -1.251 173.324 174.600 -0.041 0.000 1.098 169 S CA -0.671 57.414 58.200 -0.191 0.000 0.930 169 S CB 2.020 65.194 63.200 -0.042 0.000 1.070 169 S HN 0.694 nan 8.310 nan 0.000 0.480 170 I N 1.689 122.246 120.570 -0.022 0.000 2.619 170 I HA 0.479 4.650 4.170 0.001 0.000 0.292 170 I C -0.406 175.709 176.117 -0.004 0.000 1.100 170 I CA -0.169 61.130 61.300 -0.000 0.000 1.043 170 I CB 2.594 40.607 38.000 0.023 0.000 1.239 170 I HN 0.721 nan 8.210 nan 0.000 0.420 171 S N 3.522 119.199 115.700 -0.037 0.000 2.509 171 S HA 0.958 5.429 4.470 0.001 0.000 0.297 171 S C -0.361 174.227 174.600 -0.020 0.000 1.118 171 S CA -0.521 57.666 58.200 -0.021 0.000 1.074 171 S CB 1.825 65.001 63.200 -0.039 0.000 1.038 171 S HN 0.795 nan 8.310 nan 0.000 0.498 172 A N 1.669 124.516 122.820 0.044 0.000 2.533 172 A HA 0.909 5.230 4.320 0.001 0.000 0.293 172 A C -1.950 175.741 177.584 0.179 0.000 1.228 172 A CA -0.651 51.434 52.037 0.079 0.000 0.689 172 A CB 1.142 20.182 19.000 0.066 0.000 1.303 172 A HN 0.723 nan 8.150 nan 0.000 0.444 173 F N 0.036 119.980 119.950 -0.010 0.000 2.608 173 F HA 0.676 5.204 4.527 0.001 0.000 0.309 173 F C -0.402 175.353 175.800 -0.075 0.000 1.103 173 F CA 0.365 58.357 58.000 -0.013 0.000 0.954 173 F CB 2.365 41.366 39.000 0.001 0.000 1.267 173 F HN 0.935 nan 8.300 nan 0.000 0.444 174 T N 0.501 114.490 114.554 -0.941 0.000 2.923 174 T HA 0.299 4.650 4.350 0.001 0.000 0.311 174 T C -0.684 173.407 174.700 -1.016 0.000 1.183 174 T CA -0.890 60.750 62.100 -0.768 0.000 1.020 174 T CB 1.837 70.321 68.868 -0.641 0.000 1.165 174 T HN 0.530 nan 8.240 nan 0.000 0.482 175 D N 0.927 121.021 120.400 -0.510 0.000 2.348 175 D HA -0.019 4.622 4.640 0.001 0.000 0.248 175 D C 1.038 177.146 176.300 -0.319 0.000 1.142 175 D CA 0.138 53.957 54.000 -0.302 0.000 0.904 175 D CB 0.443 41.200 40.800 -0.071 0.000 0.901 175 D HN 0.568 nan 8.370 nan 0.000 0.523 176 E N -0.232 119.643 120.200 -0.542 0.000 2.230 176 E HA -0.041 4.309 4.350 0.001 0.000 0.192 176 E C 0.689 177.006 176.600 -0.471 0.000 0.987 176 E CA 0.612 56.657 56.400 -0.592 0.000 0.841 176 E CB 0.405 29.542 29.700 -0.939 0.000 0.783 176 E HN 0.372 nan 8.360 nan 0.000 0.481 177 W N 0.258 121.473 121.300 -0.142 0.000 2.929 177 W HA 0.271 4.932 4.660 0.001 0.000 0.345 177 W C 1.329 177.817 176.519 -0.052 0.000 1.151 177 W CA -0.762 56.530 57.345 -0.088 0.000 1.111 177 W CB 0.263 29.667 29.460 -0.093 0.000 1.449 177 W HN -0.208 nan 8.180 nan 0.000 0.572 178 E N 0.738 121.092 120.200 0.257 0.000 2.072 178 E HA -0.111 4.240 4.350 0.001 0.000 0.190 178 E C 0.798 177.552 176.600 0.256 0.000 0.982 178 E CA 1.227 57.737 56.400 0.183 0.000 0.803 178 E CB -0.237 29.546 29.700 0.139 0.000 0.755 178 E HN 0.423 nan 8.360 nan 0.000 0.453 179 E N 0.850 121.216 120.200 0.277 0.000 2.314 179 E HA 0.310 4.661 4.350 0.001 0.000 0.262 179 E C -0.037 176.842 176.600 0.465 0.000 1.093 179 E CA -0.683 55.917 56.400 0.333 0.000 0.908 179 E CB 0.973 30.753 29.700 0.132 0.000 1.091 179 E HN 0.033 nan 8.360 nan 0.000 0.425 180 Y N -1.998 118.395 120.300 0.155 0.000 2.779 180 Y HA 0.658 5.209 4.550 0.001 0.000 0.340 180 Y C -1.027 174.951 175.900 0.131 0.000 1.252 180 Y CA -1.485 56.740 58.100 0.208 0.000 1.072 180 Y CB 0.411 39.037 38.460 0.277 0.000 1.343 180 Y HN 0.658 nan 8.280 nan 0.000 0.450 184 S N 2.109 117.756 115.700 -0.088 0.000 3.897 184 S HA -0.007 4.464 4.470 0.001 0.000 0.466 184 S C 0.527 174.957 174.600 -0.282 0.000 1.095 184 S CA 0.885 59.003 58.200 -0.137 0.000 1.179 184 S CB -1.198 61.934 63.200 -0.114 0.000 0.777 184 S HN 1.762 nan 8.310 nan 0.000 0.521 185 K N 1.591 121.850 120.400 -0.235 0.000 4.526 185 K HA -0.302 4.019 4.320 0.001 0.000 0.273 185 K C -0.116 175.923 176.600 -0.934 0.000 0.738 185 K CA 2.122 58.217 56.287 -0.320 0.000 0.703 185 K CB -1.822 30.539 32.500 -0.232 0.000 1.970 185 K HN 1.088 nan 8.250 nan 0.000 0.403 186 H N -2.132 116.936 119.070 -0.003 0.000 3.378 186 H HA 0.556 5.113 4.556 0.001 0.000 0.259 186 H C -1.091 174.240 175.328 0.006 0.000 1.569 186 H CA -0.816 55.226 56.048 -0.010 0.000 1.282 186 H CB 0.226 29.976 29.762 -0.021 0.000 1.869 186 H HN 0.199 nan 8.280 nan 0.000 0.872 190 L N 0.682 122.002 121.223 0.162 0.000 2.562 190 L HA 0.472 4.812 4.340 0.001 0.000 0.266 190 L C -1.569 175.337 176.870 0.060 0.000 0.949 190 L CA -0.122 54.788 54.840 0.116 0.000 0.879 190 L CB 2.383 44.509 42.059 0.113 0.000 1.278 190 L HN 0.132 nan 8.230 nan 0.000 0.404 191 Q N 4.807 124.624 119.800 0.028 0.000 2.341 191 Q HA 0.567 4.908 4.340 0.001 0.000 0.268 191 Q C -1.027 174.982 176.000 0.014 0.000 1.013 191 Q CA -0.592 55.224 55.803 0.023 0.000 0.798 191 Q CB 2.510 31.262 28.738 0.024 0.000 1.253 191 Q HN 0.440 nan 8.270 nan 0.000 0.457 192 I N 1.892 122.472 120.570 0.017 0.000 2.377 192 I HA 0.705 4.876 4.170 0.001 0.000 0.293 192 I C -0.356 175.737 176.117 -0.040 0.000 0.987 192 I CA -0.657 60.651 61.300 0.013 0.000 1.185 192 I CB 1.362 39.386 38.000 0.039 0.000 1.341 192 I HN 0.583 nan 8.210 nan 0.000 0.455 193 A N 7.652 130.437 122.820 -0.057 0.000 2.414 193 A HA 0.709 5.029 4.320 0.001 0.000 0.286 193 A C -1.175 176.322 177.584 -0.146 0.000 1.073 193 A CA -0.507 51.438 52.037 -0.153 0.000 0.727 193 A CB 1.349 20.305 19.000 -0.073 0.000 1.215 193 A HN 0.518 nan 8.150 nan 0.000 0.430 194 L N 1.564 122.636 121.223 -0.252 0.000 2.334 194 L HA 0.740 5.081 4.340 0.001 0.000 0.273 194 L C 0.299 177.067 176.870 -0.170 0.000 1.013 194 L CA -0.440 54.304 54.840 -0.161 0.000 0.816 194 L CB 1.701 43.675 42.059 -0.142 0.000 1.278 194 L HN 0.965 nan 8.230 nan 0.000 0.431 195 R N 0.462 120.958 120.500 -0.006 0.000 2.651 195 R HA 0.444 4.785 4.340 0.001 0.000 0.278 195 R C -0.597 175.770 176.300 0.112 0.000 1.010 195 R CA -0.274 55.893 56.100 0.111 0.000 0.896 195 R CB 2.275 32.721 30.300 0.243 0.000 1.211 195 R HN 0.747 nan 8.270 nan 0.000 0.456 204 T N 2.797 117.461 114.554 0.183 0.000 2.817 204 T HA 0.452 4.803 4.350 0.001 0.000 0.293 204 T C -0.348 174.393 174.700 0.068 0.000 0.964 204 T CA -0.538 61.625 62.100 0.104 0.000 1.085 204 T CB 0.612 69.542 68.868 0.104 0.000 0.921 204 T HN 0.200 nan 8.240 nan 0.000 0.502 205 V N 3.337 123.284 119.914 0.055 0.000 2.656 205 V HA 0.647 4.768 4.120 0.001 0.000 0.307 205 V C -0.121 175.995 176.094 0.037 0.000 1.051 205 V CA -0.881 61.441 62.300 0.037 0.000 0.893 205 V CB 2.291 34.140 31.823 0.043 0.000 0.999 205 V HN 0.965 nan 8.190 nan 0.000 0.426 206 T N 3.177 117.748 114.554 0.028 0.000 2.937 206 T HA 0.646 4.997 4.350 0.001 0.000 0.297 206 T C -0.784 173.928 174.700 0.021 0.000 0.991 206 T CA -0.493 61.623 62.100 0.027 0.000 0.990 206 T CB 1.679 70.568 68.868 0.035 0.000 0.991 206 T HN 0.414 nan 8.240 nan 0.000 0.440 207 V N 2.106 122.030 119.914 0.016 0.000 2.531 207 V HA 0.929 5.050 4.120 0.001 0.000 0.301 207 V C 0.321 176.386 176.094 -0.048 0.000 1.034 207 V CA -0.618 61.682 62.300 -0.000 0.000 0.865 207 V CB 1.825 33.671 31.823 0.038 0.000 0.995 207 V HN 1.103 nan 8.190 nan 0.000 0.424 208 G N 2.046 110.805 108.800 -0.068 0.000 2.667 208 G HA2 0.726 4.687 3.960 0.001 0.000 0.298 208 G HA3 0.726 4.687 3.960 0.001 0.000 0.298 208 G C -1.047 173.779 174.900 -0.124 0.000 1.377 208 G CA -0.540 44.505 45.100 -0.093 0.000 0.964 208 G HN 0.557 nan 8.290 nan 0.000 0.493 209 T N 2.344 116.789 114.554 -0.181 0.000 2.921 209 T HA 0.464 4.815 4.350 0.001 0.000 0.297 209 T C -1.685 172.930 174.700 -0.143 0.000 1.013 209 T CA -0.862 61.114 62.100 -0.206 0.000 0.990 209 T CB 2.350 70.919 68.868 -0.497 0.000 1.023 209 T HN 0.297 nan 8.240 nan 0.000 0.447 210 P HA 0.135 nan 4.420 nan 0.000 0.219 210 P C 0.412 177.720 177.300 0.014 0.000 1.150 210 P CA 0.454 63.556 63.100 0.004 0.000 0.814 210 P CB 0.215 31.929 31.700 0.024 0.000 0.787 211 I N -3.839 116.726 120.570 -0.008 0.000 2.828 211 I HA 0.389 4.560 4.170 0.001 0.000 0.302 211 I C -0.773 175.337 176.117 -0.011 0.000 1.101 211 I CA -1.471 59.831 61.300 0.003 0.000 1.031 211 I CB 2.426 40.435 38.000 0.016 0.000 1.231 211 I HN -0.401 nan 8.210 nan 0.000 0.427 212 V N 5.675 125.589 119.914 0.001 0.000 2.415 212 V HA 0.282 4.403 4.120 0.001 0.000 0.267 212 V C 0.675 176.775 176.094 0.011 0.000 1.042 212 V CA 0.461 62.763 62.300 0.003 0.000 1.000 212 V CB 0.264 32.096 31.823 0.015 0.000 1.015 212 V HN 1.088 nan 8.190 nan 0.000 0.478 213 T N 3.895 118.449 114.554 0.000 0.000 2.914 213 T HA 0.627 4.978 4.350 0.001 0.000 0.313 213 T C 0.264 174.967 174.700 0.006 0.000 1.137 213 T CA -0.005 62.096 62.100 0.001 0.000 0.946 213 T CB 1.491 70.353 68.868 -0.009 0.000 1.558 213 T HN 0.807 nan 8.240 nan 0.000 0.565 214 T N 0.000 114.555 114.554 0.002 0.000 3.816 214 T HA 0.000 4.351 4.350 0.001 0.000 0.228 214 T CA 0.000 62.102 62.100 0.003 0.000 1.349 214 T CB 0.000 68.872 68.868 0.006 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658