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 2q13_1_A DATA FIRST_RESID 4 DATA SEQUENCE MDKLPIEETL EDSPQTRSLL GVFEEDATAI SNYMNQLYQA MHRIYDAQNE DATA SEQUENCE LSAATHLTSK LLKEYEKQRF PLXXXDEVMS STLQQFSKVI DELSSCHAVL DATA SEQUENCE STQLADAMMF PITQFKERDL KEILTLKEVF QIASNDHDAA INRYSRLSKK DATA SEQUENCE RENDKVKYEV TEDVYTSRKK QHQTMMHYFC ALNTLQYKKK IALLEPLLGY DATA SEQUENCE MQAQISFFKM GSENLNEQLE EFLANIGTSV QNVRREMDSD IETMQQTIED DATA SEQUENCE LEVASDPLYV PDPDPTKFPV NRNLTRKAGY LNARXXXXXX XXTWDRQFYF DATA SEQUENCE TQGGNLMSQA RGDVAGGLAM DIDNCSVMAV DCEDRRYCFQ ITSFDGKKSS DATA SEQUENCE ILQAESKKDH EEWICTINNI SKQIY 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.258 176.300 -0.071 0.000 1.140 4 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 4 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 5 D N 3.697 124.057 120.400 -0.067 0.000 2.414 5 D HA 0.326 4.977 4.640 0.018 0.000 0.242 5 D C -0.425 176.026 176.300 0.251 0.000 1.129 5 D CA 0.278 54.310 54.000 0.053 0.000 0.885 5 D CB 1.264 41.983 40.800 -0.134 0.000 1.198 5 D HN 0.443 nan 8.370 nan 0.000 0.437 6 K N 1.833 122.425 120.400 0.320 0.000 2.550 6 K HA 0.311 4.642 4.320 0.018 0.000 0.252 6 K C -1.312 175.165 176.600 -0.204 0.000 0.943 6 K CA -0.635 55.692 56.287 0.066 0.000 0.806 6 K CB 1.379 33.897 32.500 0.030 0.000 1.289 6 K HN 0.305 nan 8.250 nan 0.000 0.435 7 L N 5.150 125.976 121.223 -0.662 0.000 2.349 7 L HA 0.405 4.756 4.340 0.018 0.000 0.275 7 L C -1.945 174.787 176.870 -0.230 0.000 1.115 7 L CA -1.917 52.469 54.840 -0.757 0.000 0.820 7 L CB 0.999 42.155 42.059 -1.506 0.000 1.135 7 L HN 0.531 nan 8.230 nan 0.000 0.445 8 P HA 0.202 nan 4.420 nan 0.000 0.288 8 P C 0.666 178.091 177.300 0.208 0.000 1.363 8 P CA -0.253 62.898 63.100 0.084 0.000 0.837 8 P CB 0.830 32.561 31.700 0.052 0.000 0.981 9 I N 2.625 123.280 120.570 0.141 0.000 2.454 9 I HA -0.273 3.908 4.170 0.018 0.000 0.254 9 I C 1.890 177.974 176.117 -0.056 0.000 1.156 9 I CA 1.432 62.735 61.300 0.004 0.000 1.433 9 I CB -0.489 37.496 38.000 -0.025 0.000 1.082 9 I HN 0.354 nan 8.210 nan 0.000 0.432 10 E N 0.474 120.671 120.200 -0.005 0.000 2.268 10 E HA -0.181 4.180 4.350 0.018 0.000 0.195 10 E C 1.489 178.080 176.600 -0.015 0.000 0.995 10 E CA 0.726 57.122 56.400 -0.006 0.000 0.836 10 E CB -0.157 29.545 29.700 0.002 0.000 0.763 10 E HN 0.437 nan 8.360 nan 0.000 0.491 11 E N 0.674 120.868 120.200 -0.010 0.000 2.478 11 E HA -0.036 4.324 4.350 0.018 0.000 0.194 11 E C 1.967 178.522 176.600 -0.076 0.000 1.045 11 E CA 1.048 57.439 56.400 -0.015 0.000 0.868 11 E CB 0.098 29.824 29.700 0.044 0.000 0.885 11 E HN 0.465 nan 8.360 nan 0.000 0.505 12 T N -0.676 113.782 114.554 -0.161 0.000 2.821 12 T HA -0.064 4.297 4.350 0.018 0.000 0.267 12 T C 1.997 176.607 174.700 -0.150 0.000 1.046 12 T CA 0.446 62.394 62.100 -0.254 0.000 1.139 12 T CB -0.198 68.433 68.868 -0.395 0.000 0.871 12 T HN 0.092 nan 8.240 nan 0.000 0.454 13 L N 0.849 121.936 121.223 -0.227 0.000 2.005 13 L HA -0.059 4.292 4.340 0.018 0.000 0.207 13 L C 2.963 179.681 176.870 -0.254 0.000 1.072 13 L CA 2.140 56.691 54.840 -0.482 0.000 0.744 13 L CB -0.547 41.167 42.059 -0.575 0.000 0.895 13 L HN 0.428 nan 8.230 nan 0.000 0.433 14 E N -0.059 120.047 120.200 -0.157 0.000 2.130 14 E HA -0.327 4.034 4.350 0.018 0.000 0.196 14 E C 0.351 176.918 176.600 -0.055 0.000 0.998 14 E CA 1.207 57.554 56.400 -0.088 0.000 0.806 14 E CB 0.082 29.750 29.700 -0.053 0.000 0.738 14 E HN 0.463 nan 8.360 nan 0.000 0.459 15 D N 0.449 120.820 120.400 -0.049 0.000 2.689 15 D HA -0.138 4.512 4.640 0.018 0.000 0.237 15 D C -1.086 175.237 176.300 0.037 0.000 1.148 15 D CA 0.750 54.752 54.000 0.003 0.000 0.656 15 D CB -1.334 39.471 40.800 0.008 0.000 1.050 15 D HN 0.073 nan 8.370 nan 0.000 0.426 16 S N 0.203 115.923 115.700 0.033 0.000 2.563 16 S HA 0.116 4.597 4.470 0.018 0.000 0.284 16 S C -1.052 173.586 174.600 0.063 0.000 1.331 16 S CA -0.573 57.652 58.200 0.042 0.000 1.047 16 S CB 1.092 64.314 63.200 0.036 0.000 0.859 16 S HN 0.219 nan 8.310 nan 0.000 0.514 17 P HA -0.177 nan 4.420 nan 0.000 0.218 17 P C 1.579 178.917 177.300 0.062 0.000 1.148 17 P CA 0.979 64.117 63.100 0.063 0.000 0.822 17 P CB 0.122 31.852 31.700 0.049 0.000 0.784 18 Q N -0.562 119.269 119.800 0.052 0.000 2.119 18 Q HA -0.123 4.228 4.340 0.018 0.000 0.201 18 Q C 1.751 177.786 176.000 0.059 0.000 0.972 18 Q CA 2.400 58.231 55.803 0.047 0.000 0.847 18 Q CB -1.671 27.089 28.738 0.036 0.000 0.903 18 Q HN 0.052 nan 8.270 nan 0.000 0.433 19 T N 0.848 115.445 114.554 0.071 0.000 2.708 19 T HA -0.069 4.292 4.350 0.018 0.000 0.266 19 T C 1.690 176.469 174.700 0.132 0.000 1.037 19 T CA 1.342 63.505 62.100 0.104 0.000 1.146 19 T CB -0.146 68.791 68.868 0.115 0.000 0.865 19 T HN 0.289 nan 8.240 nan 0.000 0.435 20 R N 1.015 121.597 120.500 0.136 0.000 2.152 20 R HA 0.055 4.405 4.340 0.018 0.000 0.232 20 R C 2.773 179.142 176.300 0.115 0.000 1.117 20 R CA 0.720 56.916 56.100 0.158 0.000 0.981 20 R CB -0.787 29.613 30.300 0.168 0.000 0.870 20 R HN 0.323 nan 8.270 nan 0.000 0.451 21 S N 0.968 116.719 115.700 0.085 0.000 2.368 21 S HA -0.006 4.474 4.470 0.018 0.000 0.224 21 S C 1.912 176.547 174.600 0.059 0.000 1.029 21 S CA 0.502 58.741 58.200 0.066 0.000 0.988 21 S CB -0.034 63.198 63.200 0.052 0.000 0.838 21 S HN 0.254 nan 8.310 nan 0.000 0.462 22 L N 0.915 122.168 121.223 0.049 0.000 2.046 22 L HA -0.068 4.282 4.340 0.018 0.000 0.208 22 L C 2.398 179.284 176.870 0.026 0.000 1.077 22 L CA 1.277 56.143 54.840 0.043 0.000 0.747 22 L CB -0.445 41.615 42.059 0.003 0.000 0.896 22 L HN 0.391 nan 8.230 nan 0.000 0.432 23 L N 0.375 121.565 121.223 -0.055 0.000 2.013 23 L HA -0.143 4.208 4.340 0.018 0.000 0.212 23 L C 2.358 179.246 176.870 0.029 0.000 1.073 23 L CA 2.273 57.039 54.840 -0.124 0.000 0.753 23 L CB -1.344 40.700 42.059 -0.025 0.000 0.890 23 L HN 0.219 nan 8.230 nan 0.000 0.432 24 G N -1.290 107.556 108.800 0.076 0.000 2.475 24 G HA2 -0.216 3.754 3.960 0.018 0.000 0.220 24 G HA3 -0.216 3.754 3.960 0.018 0.000 0.220 24 G C 1.478 176.420 174.900 0.071 0.000 1.125 24 G CA 1.197 46.349 45.100 0.087 0.000 0.755 24 G HN 0.392 nan 8.290 nan 0.000 0.565 25 V N -0.141 119.815 119.914 0.071 0.000 2.488 25 V HA 0.006 4.137 4.120 0.018 0.000 0.246 25 V C 2.376 178.461 176.094 -0.015 0.000 1.046 25 V CA 1.068 63.380 62.300 0.021 0.000 1.053 25 V CB -0.604 31.220 31.823 0.002 0.000 0.679 25 V HN 0.276 nan 8.190 nan 0.000 0.458 26 F N 0.821 120.698 119.950 -0.121 0.000 2.234 26 F HA -0.094 4.444 4.527 0.018 0.000 0.299 26 F C 2.429 178.171 175.800 -0.095 0.000 1.087 26 F CA 1.562 59.474 58.000 -0.146 0.000 1.340 26 F CB -0.279 38.565 39.000 -0.260 0.000 1.031 26 F HN 0.194 nan 8.300 nan 0.000 0.500 27 E N -0.171 120.095 120.200 0.111 0.000 2.107 27 E HA -0.176 4.184 4.350 0.018 0.000 0.191 27 E C 2.044 178.686 176.600 0.070 0.000 0.982 27 E CA 1.112 57.576 56.400 0.107 0.000 0.809 27 E CB -0.152 29.637 29.700 0.147 0.000 0.756 27 E HN 0.483 nan 8.360 nan 0.000 0.459 28 E N 0.750 120.975 120.200 0.041 0.000 2.077 28 E HA -0.225 4.136 4.350 0.018 0.000 0.193 28 E C 1.730 178.327 176.600 -0.006 0.000 0.989 28 E CA 1.397 57.807 56.400 0.017 0.000 0.800 28 E CB -0.038 29.663 29.700 0.002 0.000 0.746 28 E HN 0.176 nan 8.360 nan 0.000 0.452 29 D N 0.186 120.559 120.400 -0.044 0.000 2.097 29 D HA -0.133 4.517 4.640 0.018 0.000 0.195 29 D C 1.922 178.214 176.300 -0.014 0.000 0.989 29 D CA 1.505 55.462 54.000 -0.072 0.000 0.827 29 D CB -0.030 40.663 40.800 -0.178 0.000 0.966 29 D HN 0.155 nan 8.370 nan 0.000 0.456 30 A N -0.603 122.227 122.820 0.018 0.000 1.940 30 A HA -0.184 4.146 4.320 0.018 0.000 0.219 30 A C 2.345 179.967 177.584 0.063 0.000 1.176 30 A CA 2.252 54.324 52.037 0.059 0.000 0.631 30 A CB -1.061 17.989 19.000 0.084 0.000 0.814 30 A HN 0.333 nan 8.150 nan 0.000 0.446 31 T N 0.155 114.741 114.554 0.054 0.000 2.737 31 T HA 0.024 4.385 4.350 0.018 0.000 0.265 31 T C 2.257 176.991 174.700 0.056 0.000 1.038 31 T CA 1.506 63.636 62.100 0.051 0.000 1.144 31 T CB -0.458 68.437 68.868 0.045 0.000 0.866 31 T HN 0.606 nan 8.240 nan 0.000 0.434 32 A N 1.610 124.457 122.820 0.044 0.000 1.902 32 A HA -0.059 4.272 4.320 0.018 0.000 0.217 32 A C 2.241 179.878 177.584 0.090 0.000 1.181 32 A CA 1.126 53.192 52.037 0.048 0.000 0.623 32 A CB -0.683 18.320 19.000 0.006 0.000 0.818 32 A HN 0.363 nan 8.150 nan 0.000 0.443 33 I N -0.272 120.352 120.570 0.090 0.000 2.179 33 I HA -0.166 4.014 4.170 0.018 0.000 0.242 33 I C 2.777 179.029 176.117 0.226 0.000 1.088 33 I CA 1.881 63.276 61.300 0.157 0.000 1.357 33 I CB -1.335 36.757 38.000 0.154 0.000 1.051 33 I HN 0.407 nan 8.210 nan 0.000 0.409 34 S N 1.117 116.917 115.700 0.166 0.000 2.359 34 S HA -0.205 4.275 4.470 0.018 0.000 0.224 34 S C 1.835 176.506 174.600 0.118 0.000 1.035 34 S CA 1.750 60.029 58.200 0.131 0.000 1.018 34 S CB -0.194 63.037 63.200 0.052 0.000 0.876 34 S HN 0.419 nan 8.310 nan 0.000 0.448 35 N N 0.170 118.935 118.700 0.109 0.000 2.036 35 N HA -0.138 4.613 4.740 0.018 0.000 0.195 35 N C 1.515 177.102 175.510 0.128 0.000 1.037 35 N CA 1.803 54.912 53.050 0.100 0.000 0.855 35 N CB -0.906 37.637 38.487 0.094 0.000 1.033 35 N HN 0.628 nan 8.380 nan 0.000 0.423 36 Y N 1.050 121.378 120.300 0.048 0.000 2.163 36 Y HA -0.063 4.498 4.550 0.018 0.000 0.288 36 Y C 2.210 178.146 175.900 0.060 0.000 1.136 36 Y CA 1.446 59.572 58.100 0.042 0.000 1.147 36 Y CB -0.129 38.346 38.460 0.025 0.000 0.987 36 Y HN -0.043 nan 8.280 nan 0.000 0.509 37 M N 0.318 119.998 119.600 0.133 0.000 2.296 37 M HA -0.203 4.288 4.480 0.018 0.000 0.265 37 M C 1.665 178.003 176.300 0.064 0.000 1.064 37 M CA 1.093 56.442 55.300 0.082 0.000 1.109 37 M CB -1.143 31.620 32.600 0.272 0.000 1.396 37 M HN 0.427 nan 8.290 nan 0.000 0.430 38 N N 0.427 119.163 118.700 0.060 0.000 2.142 38 N HA -0.150 4.601 4.740 0.018 0.000 0.186 38 N C 1.717 177.268 175.510 0.068 0.000 1.023 38 N CA 1.176 54.262 53.050 0.060 0.000 0.852 38 N CB -0.122 38.381 38.487 0.026 0.000 0.998 38 N HN 0.541 nan 8.380 nan 0.000 0.424 39 Q N 0.573 120.356 119.800 -0.029 0.000 2.124 39 Q HA -0.067 4.283 4.340 0.018 0.000 0.202 39 Q C 2.196 178.131 176.000 -0.108 0.000 0.977 39 Q CA 0.739 56.499 55.803 -0.070 0.000 0.850 39 Q CB 0.014 28.670 28.738 -0.136 0.000 0.901 39 Q HN 0.341 nan 8.270 nan 0.000 0.429 40 L N -0.220 120.883 121.223 -0.201 0.000 2.027 40 L HA -0.194 4.157 4.340 0.018 0.000 0.206 40 L C 2.350 179.193 176.870 -0.044 0.000 1.074 40 L CA 1.542 56.273 54.840 -0.182 0.000 0.745 40 L CB -0.562 41.340 42.059 -0.262 0.000 0.898 40 L HN 0.328 nan 8.230 nan 0.000 0.433 41 Y N 1.034 121.289 120.300 -0.076 0.000 2.151 41 Y HA -0.366 4.194 4.550 0.018 0.000 0.284 41 Y C 2.683 178.597 175.900 0.022 0.000 1.166 41 Y CA 2.180 60.264 58.100 -0.026 0.000 1.163 41 Y CB -0.168 38.284 38.460 -0.013 0.000 0.974 41 Y HN 0.279 nan 8.280 nan 0.000 0.511 42 Q N -0.183 119.692 119.800 0.125 0.000 2.079 42 Q HA -0.123 4.227 4.340 0.018 0.000 0.200 42 Q C 2.585 178.570 176.000 -0.025 0.000 0.974 42 Q CA 1.309 57.156 55.803 0.074 0.000 0.840 42 Q CB -0.359 28.458 28.738 0.131 0.000 0.898 42 Q HN 0.627 nan 8.270 nan 0.000 0.430 43 A N 0.692 123.483 122.820 -0.047 0.000 1.877 43 A HA -0.198 4.133 4.320 0.018 0.000 0.216 43 A C 2.042 179.578 177.584 -0.079 0.000 1.186 43 A CA 1.488 53.485 52.037 -0.068 0.000 0.620 43 A CB -0.481 18.467 19.000 -0.086 0.000 0.822 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 M N -2.035 117.502 119.600 -0.105 0.000 2.254 44 M HA -0.106 4.385 4.480 0.018 0.000 0.265 44 M C 2.134 178.417 176.300 -0.027 0.000 1.066 44 M CA 1.554 56.796 55.300 -0.097 0.000 1.123 44 M CB -0.467 32.059 32.600 -0.124 0.000 1.388 44 M HN 0.694 nan 8.290 nan 0.000 0.425 45 H N 0.214 119.132 119.070 -0.252 0.000 2.387 45 H HA -0.112 4.454 4.556 0.018 0.000 0.299 45 H C 2.149 177.451 175.328 -0.044 0.000 1.090 45 H CA 1.222 57.149 56.048 -0.202 0.000 1.332 45 H CB 0.286 29.802 29.762 -0.410 0.000 1.386 45 H HN 0.272 nan 8.280 nan 0.000 0.516 46 R N 0.053 120.523 120.500 -0.050 0.000 2.092 46 R HA -0.091 4.259 4.340 0.018 0.000 0.231 46 R C 2.474 178.752 176.300 -0.037 0.000 1.119 46 R CA 1.322 57.366 56.100 -0.093 0.000 0.970 46 R CB -0.009 30.243 30.300 -0.080 0.000 0.864 46 R HN 0.388 nan 8.270 nan 0.000 0.440 47 I N -0.450 120.125 120.570 0.007 0.000 2.142 47 I HA -0.331 3.849 4.170 0.018 0.000 0.240 47 I C 2.273 178.443 176.117 0.090 0.000 1.078 47 I CA 1.338 62.665 61.300 0.045 0.000 1.343 47 I CB -0.424 37.615 38.000 0.064 0.000 1.046 47 I HN 0.163 nan 8.210 nan 0.000 0.405 48 Y N 2.114 122.422 120.300 0.013 0.000 2.128 48 Y HA -0.319 4.242 4.550 0.018 0.000 0.284 48 Y C 2.186 178.092 175.900 0.011 0.000 1.154 48 Y CA 1.813 59.933 58.100 0.033 0.000 1.149 48 Y CB -0.529 37.975 38.460 0.073 0.000 0.976 48 Y HN 0.188 nan 8.280 nan 0.000 0.505 49 D N 0.093 120.404 120.400 -0.149 0.000 2.117 49 D HA -0.163 4.488 4.640 0.018 0.000 0.197 49 D C 2.312 178.478 176.300 -0.222 0.000 0.987 49 D CA 1.583 55.414 54.000 -0.282 0.000 0.829 49 D CB -0.610 40.053 40.800 -0.228 0.000 0.961 49 D HN 0.485 nan 8.370 nan 0.000 0.460 50 A N 0.469 123.203 122.820 -0.143 0.000 1.902 50 A HA -0.214 4.116 4.320 0.018 0.000 0.217 50 A C 2.144 179.651 177.584 -0.129 0.000 1.181 50 A CA 1.522 53.490 52.037 -0.115 0.000 0.623 50 A CB -0.499 18.458 19.000 -0.072 0.000 0.818 50 A HN 0.081 nan 8.150 nan 0.000 0.443 51 Q N 0.462 120.190 119.800 -0.120 0.000 2.079 51 Q HA -0.105 4.246 4.340 0.018 0.000 0.200 51 Q C 1.971 177.883 176.000 -0.147 0.000 0.974 51 Q CA 1.658 57.392 55.803 -0.115 0.000 0.840 51 Q CB -0.522 28.178 28.738 -0.063 0.000 0.898 51 Q HN 0.704 nan 8.270 nan 0.000 0.430 52 N N 0.109 118.674 118.700 -0.226 0.000 2.069 52 N HA -0.218 4.533 4.740 0.018 0.000 0.191 52 N C 1.582 176.998 175.510 -0.157 0.000 1.031 52 N CA 1.616 54.532 53.050 -0.224 0.000 0.852 52 N CB -0.089 38.179 38.487 -0.365 0.000 1.018 52 N HN 0.288 nan 8.380 nan 0.000 0.423 53 E N 1.455 121.560 120.200 -0.158 0.000 2.085 53 E HA -0.082 4.279 4.350 0.018 0.000 0.194 53 E C 2.215 178.742 176.600 -0.123 0.000 0.994 53 E CA 0.859 57.187 56.400 -0.120 0.000 0.801 53 E CB -0.516 29.118 29.700 -0.111 0.000 0.743 53 E HN 0.302 nan 8.360 nan 0.000 0.453 54 L N 0.054 121.174 121.223 -0.171 0.000 2.012 54 L HA -0.236 4.115 4.340 0.018 0.000 0.210 54 L C 2.636 179.351 176.870 -0.259 0.000 1.073 54 L CA 1.725 56.406 54.840 -0.266 0.000 0.748 54 L CB -0.640 41.157 42.059 -0.436 0.000 0.891 54 L HN 0.272 nan 8.230 nan 0.000 0.431 55 S N -0.717 114.883 115.700 -0.167 0.000 2.359 55 S HA -0.236 4.244 4.470 0.018 0.000 0.224 55 S C 2.062 176.665 174.600 0.006 0.000 1.035 55 S CA 1.435 59.620 58.200 -0.024 0.000 1.018 55 S CB -0.133 63.079 63.200 0.019 0.000 0.876 55 S HN 0.505 nan 8.310 nan 0.000 0.448 56 A N 1.198 124.005 122.820 -0.021 0.000 1.877 56 A HA 0.176 4.507 4.320 0.018 0.000 0.216 56 A C 2.452 180.063 177.584 0.044 0.000 1.186 56 A CA 1.958 54.006 52.037 0.018 0.000 0.620 56 A CB -1.352 17.640 19.000 -0.014 0.000 0.822 56 A HN 0.768 nan 8.150 nan 0.000 0.443 57 A N -1.237 121.578 122.820 -0.008 0.000 1.929 57 A HA -0.003 4.327 4.320 0.018 0.000 0.216 57 A C 2.266 179.851 177.584 0.002 0.000 1.176 57 A CA 2.086 54.117 52.037 -0.011 0.000 0.628 57 A CB -1.054 17.921 19.000 -0.042 0.000 0.816 57 A HN 0.432 nan 8.150 nan 0.000 0.444 58 T N -1.277 113.279 114.554 0.004 0.000 2.777 58 T HA -0.125 4.236 4.350 0.018 0.000 0.266 58 T C 1.875 176.620 174.700 0.075 0.000 1.040 58 T CA 1.759 63.881 62.100 0.037 0.000 1.141 58 T CB -0.413 68.492 68.868 0.061 0.000 0.868 58 T HN 0.794 nan 8.240 nan 0.000 0.444 59 H N 0.958 120.039 119.070 0.019 0.000 2.353 59 H HA 0.120 4.687 4.556 0.018 0.000 0.300 59 H C 2.143 177.483 175.328 0.019 0.000 1.090 59 H CA 1.093 57.156 56.048 0.025 0.000 1.327 59 H CB -0.483 29.292 29.762 0.022 0.000 1.383 59 H HN 0.186 nan 8.280 nan 0.000 0.508 60 L N -0.182 121.036 121.223 -0.008 0.000 2.046 60 L HA -0.194 4.157 4.340 0.018 0.000 0.208 60 L C 1.974 178.798 176.870 -0.077 0.000 1.077 60 L CA 2.038 56.843 54.840 -0.059 0.000 0.747 60 L CB -0.627 41.437 42.059 0.009 0.000 0.896 60 L HN 0.442 nan 8.230 nan 0.000 0.432 61 T N -1.032 113.494 114.554 -0.046 0.000 2.635 61 T HA -0.243 4.117 4.350 0.018 0.000 0.267 61 T C 2.043 176.714 174.700 -0.048 0.000 1.040 61 T CA 1.846 63.924 62.100 -0.038 0.000 1.156 61 T CB -0.348 68.508 68.868 -0.021 0.000 0.863 61 T HN 0.387 nan 8.240 nan 0.000 0.430 62 S N 0.676 116.339 115.700 -0.062 0.000 2.353 62 S HA -0.194 4.287 4.470 0.018 0.000 0.222 62 S C 2.118 176.661 174.600 -0.096 0.000 1.035 62 S CA 1.968 60.130 58.200 -0.062 0.000 1.025 62 S CB -0.358 62.801 63.200 -0.068 0.000 0.902 62 S HN 0.540 nan 8.310 nan 0.000 0.440 63 K N -0.134 120.149 120.400 -0.195 0.000 2.032 63 K HA -0.107 4.224 4.320 0.018 0.000 0.209 63 K C 2.045 178.614 176.600 -0.052 0.000 1.048 63 K CA 1.437 57.631 56.287 -0.156 0.000 0.927 63 K CB -0.316 32.043 32.500 -0.235 0.000 0.712 63 K HN 0.295 nan 8.250 nan 0.000 0.441 64 L N 1.615 122.815 121.223 -0.038 0.000 2.042 64 L HA -0.166 4.184 4.340 0.018 0.000 0.210 64 L C 2.228 179.124 176.870 0.044 0.000 1.076 64 L CA 1.485 56.330 54.840 0.009 0.000 0.749 64 L CB -0.777 41.283 42.059 0.002 0.000 0.893 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 L N -1.210 120.026 121.223 0.021 0.000 2.083 65 L HA -0.230 4.121 4.340 0.018 0.000 0.209 65 L C 2.490 179.408 176.870 0.080 0.000 1.083 65 L CA 1.127 55.988 54.840 0.036 0.000 0.752 65 L CB -0.520 41.548 42.059 0.015 0.000 0.899 65 L HN 0.244 nan 8.230 nan 0.000 0.433 66 K N 0.114 120.548 120.400 0.057 0.000 2.148 66 K HA -0.146 4.185 4.320 0.018 0.000 0.204 66 K C 1.726 178.386 176.600 0.100 0.000 1.050 66 K CA 1.058 57.387 56.287 0.069 0.000 0.942 66 K CB 0.038 32.557 32.500 0.031 0.000 0.724 66 K HN 0.375 nan 8.250 nan 0.000 0.446 67 E N -0.430 119.827 120.200 0.095 0.000 2.481 67 E HA -0.126 4.235 4.350 0.018 0.000 0.195 67 E C 1.286 177.969 176.600 0.138 0.000 1.047 67 E CA 0.028 56.484 56.400 0.093 0.000 0.867 67 E CB 0.034 29.770 29.700 0.060 0.000 0.858 67 E HN 0.288 nan 8.360 nan 0.000 0.513 68 Y N 2.227 122.556 120.300 0.049 0.000 2.114 68 Y HA -0.307 4.255 4.550 0.020 0.000 0.282 68 Y C 1.691 177.680 175.900 0.147 0.000 1.165 68 Y CA 2.131 60.264 58.100 0.056 0.000 1.148 68 Y CB 0.112 38.578 38.460 0.010 0.000 0.972 68 Y HN 0.032 nan 8.280 nan 0.000 0.504 69 E N 0.205 120.552 120.200 0.245 0.000 2.051 69 E HA -0.207 4.154 4.350 0.018 0.000 0.192 69 E C 1.858 178.556 176.600 0.163 0.000 0.991 69 E CA 1.582 58.145 56.400 0.272 0.000 0.799 69 E CB -0.258 29.583 29.700 0.235 0.000 0.748 69 E HN 0.433 nan 8.360 nan 0.000 0.449 70 K N 1.472 121.927 120.400 0.091 0.000 2.585 70 K HA -0.100 4.230 4.320 0.018 0.000 0.194 70 K C 0.673 177.277 176.600 0.007 0.000 1.037 70 K CA 0.389 56.695 56.287 0.031 0.000 0.964 70 K CB -0.257 32.263 32.500 0.033 0.000 0.787 70 K HN 0.311 nan 8.250 nan 0.000 0.488 71 Q N 1.468 121.287 119.800 0.032 0.000 2.267 71 Q HA 0.119 4.469 4.340 0.018 0.000 0.255 71 Q C -0.918 175.071 176.000 -0.018 0.000 0.923 71 Q CA -0.702 55.115 55.803 0.023 0.000 0.925 71 Q CB 0.734 29.488 28.738 0.027 0.000 1.195 71 Q HN 0.084 nan 8.270 nan 0.000 0.417 72 R N 3.315 123.769 120.500 -0.078 0.000 2.609 72 R HA 0.218 4.569 4.340 0.018 0.000 0.271 72 R C -0.891 175.328 176.300 -0.136 0.000 1.403 72 R CA -0.303 55.685 56.100 -0.188 0.000 1.138 72 R CB -0.890 29.334 30.300 -0.126 0.000 1.142 72 R HN 0.512 nan 8.270 nan 0.000 0.559 73 F N 0.299 120.190 119.950 -0.099 0.000 2.411 73 F HA 0.447 4.986 4.527 0.019 0.000 0.350 73 F C -1.361 174.404 175.800 -0.058 0.000 1.114 73 F CA -3.002 54.941 58.000 -0.094 0.000 1.135 73 F CB 0.382 39.294 39.000 -0.146 0.000 1.120 73 F HN 0.097 nan 8.300 nan 0.000 0.495 74 P HA -0.071 nan 4.420 nan 0.000 0.215 74 P C -0.044 177.325 177.300 0.115 0.000 1.157 74 P CA 1.285 64.422 63.100 0.062 0.000 0.868 74 P CB 0.148 31.876 31.700 0.047 0.000 0.788 80 E N -0.499 119.748 120.200 0.078 0.000 2.330 80 E HA 0.109 4.470 4.350 0.018 0.000 0.200 80 E C 1.027 177.663 176.600 0.059 0.000 0.922 80 E CA 0.168 56.608 56.400 0.068 0.000 0.935 80 E CB 0.416 30.148 29.700 0.053 0.000 0.917 80 E HN 0.156 nan 8.360 nan 0.000 0.491 81 V N 1.479 121.422 119.914 0.049 0.000 2.273 81 V HA -0.198 3.933 4.120 0.018 0.000 0.242 81 V C 2.560 178.679 176.094 0.042 0.000 1.035 81 V CA 1.822 64.147 62.300 0.041 0.000 1.013 81 V CB -0.502 31.337 31.823 0.026 0.000 0.652 81 V HN 0.193 nan 8.190 nan 0.000 0.452 82 M N 1.314 120.930 119.600 0.027 0.000 2.065 82 M HA -0.191 4.300 4.480 0.018 0.000 0.259 82 M C 2.442 178.740 176.300 -0.004 0.000 1.069 82 M CA 2.497 57.792 55.300 -0.008 0.000 1.110 82 M CB -0.860 31.717 32.600 -0.038 0.000 1.328 82 M HN 0.379 nan 8.290 nan 0.000 0.405 83 S N -0.655 115.079 115.700 0.057 0.000 2.374 83 S HA -0.184 4.296 4.470 0.018 0.000 0.227 83 S C 2.097 176.745 174.600 0.080 0.000 1.037 83 S CA 2.504 60.765 58.200 0.103 0.000 1.024 83 S CB -0.936 62.361 63.200 0.162 0.000 0.861 83 S HN 0.791 nan 8.310 nan 0.000 0.456 84 S N -0.104 115.641 115.700 0.074 0.000 2.387 84 S HA -0.052 4.429 4.470 0.018 0.000 0.226 84 S C 1.956 176.609 174.600 0.089 0.000 1.026 84 S CA 1.507 59.747 58.200 0.067 0.000 0.972 84 S CB -1.379 61.856 63.200 0.059 0.000 0.814 84 S HN 0.588 nan 8.310 nan 0.000 0.477 85 T N 3.189 117.818 114.554 0.124 0.000 2.684 85 T HA 0.059 4.420 4.350 0.018 0.000 0.267 85 T C 1.668 176.539 174.700 0.285 0.000 1.036 85 T CA 1.662 63.901 62.100 0.231 0.000 1.148 85 T CB -0.534 68.440 68.868 0.177 0.000 0.863 85 T HN 0.353 nan 8.240 nan 0.000 0.436 86 L N 0.537 121.856 121.223 0.159 0.000 2.201 86 L HA -0.066 4.285 4.340 0.018 0.000 0.212 86 L C 2.753 179.696 176.870 0.122 0.000 1.105 86 L CA 1.018 55.938 54.840 0.134 0.000 0.775 86 L CB -0.437 41.568 42.059 -0.089 0.000 0.913 86 L HN 0.257 nan 8.230 nan 0.000 0.440 87 Q N -0.352 119.494 119.800 0.077 0.000 2.123 87 Q HA -0.168 4.182 4.340 0.018 0.000 0.199 87 Q C 2.332 178.320 176.000 -0.021 0.000 0.966 87 Q CA 1.246 57.071 55.803 0.036 0.000 0.845 87 Q CB 0.140 28.894 28.738 0.026 0.000 0.907 87 Q HN 0.369 nan 8.270 nan 0.000 0.439 88 Q N -0.800 118.950 119.800 -0.083 0.000 2.046 88 Q HA -0.141 4.210 4.340 0.018 0.000 0.200 88 Q C 1.935 177.756 176.000 -0.298 0.000 0.975 88 Q CA 1.295 56.899 55.803 -0.332 0.000 0.836 88 Q CB -0.200 28.106 28.738 -0.720 0.000 0.896 88 Q HN 0.439 nan 8.270 nan 0.000 0.428 89 F N 0.549 120.473 119.950 -0.043 0.000 2.126 89 F HA -0.235 4.302 4.527 0.017 0.000 0.299 89 F C 2.890 178.675 175.800 -0.024 0.000 1.096 89 F CA 1.356 59.365 58.000 0.014 0.000 1.255 89 F CB -0.267 38.776 39.000 0.072 0.000 0.997 89 F HN 0.064 nan 8.300 nan 0.000 0.479 90 S N -0.346 115.446 115.700 0.153 0.000 2.423 90 S HA -0.204 4.277 4.470 0.018 0.000 0.231 90 S C 2.038 176.655 174.600 0.030 0.000 1.014 90 S CA 1.341 59.586 58.200 0.075 0.000 0.965 90 S CB -0.205 63.026 63.200 0.051 0.000 0.785 90 S HN 0.280 nan 8.310 nan 0.000 0.495 91 K N 0.531 120.925 120.400 -0.010 0.000 2.001 91 K HA 0.040 4.371 4.320 0.018 0.000 0.208 91 K C 2.019 178.600 176.600 -0.031 0.000 1.048 91 K CA 1.452 57.717 56.287 -0.037 0.000 0.932 91 K CB -0.739 31.708 32.500 -0.089 0.000 0.715 91 K HN 0.238 nan 8.250 nan 0.000 0.437 92 V N 0.765 120.650 119.914 -0.049 0.000 2.427 92 V HA -0.154 3.977 4.120 0.018 0.000 0.248 92 V C 1.839 177.950 176.094 0.029 0.000 1.051 92 V CA 1.596 63.877 62.300 -0.031 0.000 1.048 92 V CB -0.214 31.573 31.823 -0.061 0.000 0.666 92 V HN 0.356 nan 8.190 nan 0.000 0.456 93 I N 0.163 120.775 120.570 0.069 0.000 2.353 93 I HA -0.153 4.028 4.170 0.018 0.000 0.248 93 I C 2.229 178.394 176.117 0.079 0.000 1.119 93 I CA 1.965 63.318 61.300 0.088 0.000 1.417 93 I CB -0.371 37.687 38.000 0.096 0.000 1.078 93 I HN 0.379 nan 8.210 nan 0.000 0.421 94 D N 0.835 121.271 120.400 0.060 0.000 2.183 94 D HA -0.166 4.484 4.640 0.018 0.000 0.203 94 D C 2.062 178.404 176.300 0.071 0.000 0.969 94 D CA 1.135 55.181 54.000 0.077 0.000 0.842 94 D CB 0.163 40.999 40.800 0.060 0.000 0.957 94 D HN 0.258 nan 8.370 nan 0.000 0.484 95 E N -0.381 119.839 120.200 0.034 0.000 2.051 95 E HA -0.142 4.219 4.350 0.018 0.000 0.192 95 E C 2.250 178.855 176.600 0.008 0.000 0.991 95 E CA 0.667 57.072 56.400 0.009 0.000 0.799 95 E CB -0.047 29.640 29.700 -0.023 0.000 0.748 95 E HN 0.327 nan 8.360 nan 0.000 0.449 96 L N 0.415 121.653 121.223 0.024 0.000 2.083 96 L HA -0.186 4.164 4.340 0.018 0.000 0.209 96 L C 2.642 179.599 176.870 0.146 0.000 1.083 96 L CA 0.830 55.688 54.840 0.030 0.000 0.752 96 L CB -0.385 41.721 42.059 0.078 0.000 0.899 96 L HN 0.137 nan 8.230 nan 0.000 0.433 97 S N -0.605 115.205 115.700 0.183 0.000 2.370 97 S HA -0.201 4.280 4.470 0.018 0.000 0.226 97 S C 2.214 176.922 174.600 0.180 0.000 1.033 97 S CA 1.856 60.195 58.200 0.232 0.000 1.011 97 S CB -0.097 63.227 63.200 0.207 0.000 0.852 97 S HN 0.433 nan 8.310 nan 0.000 0.457 98 S N 0.591 116.357 115.700 0.109 0.000 2.370 98 S HA -0.138 4.343 4.470 0.018 0.000 0.226 98 S C 2.118 176.756 174.600 0.063 0.000 1.033 98 S CA 1.341 59.583 58.200 0.069 0.000 1.011 98 S CB -0.848 62.375 63.200 0.038 0.000 0.852 98 S HN 0.742 nan 8.310 nan 0.000 0.457 99 C N 1.342 120.659 119.300 0.028 0.000 2.413 99 C HA -0.103 4.367 4.460 0.018 0.000 0.276 99 C C 2.561 177.646 174.990 0.158 0.000 1.236 99 C CA 0.475 59.507 59.018 0.025 0.000 1.735 99 C CB -1.591 26.031 27.740 -0.197 0.000 2.031 99 C HN 0.618 nan 8.230 nan 0.000 0.474 100 H N 0.707 119.920 119.070 0.238 0.000 2.387 100 H HA -0.061 4.505 4.556 0.018 0.000 0.299 100 H C 2.460 177.801 175.328 0.021 0.000 1.090 100 H CA 1.852 57.955 56.048 0.091 0.000 1.332 100 H CB -0.656 29.139 29.762 0.056 0.000 1.386 100 H HN 0.529 nan 8.280 nan 0.000 0.516 101 A N 0.803 123.717 122.820 0.156 0.000 1.877 101 A HA -0.113 4.218 4.320 0.018 0.000 0.216 101 A C 2.868 180.490 177.584 0.064 0.000 1.186 101 A CA 1.625 53.709 52.037 0.078 0.000 0.620 101 A CB -0.894 18.135 19.000 0.048 0.000 0.822 101 A HN 0.193 nan 8.150 nan 0.000 0.443 102 V N -0.083 119.870 119.914 0.065 0.000 2.255 102 V HA -0.265 3.865 4.120 0.018 0.000 0.247 102 V C 2.504 178.631 176.094 0.055 0.000 1.051 102 V CA 2.075 64.409 62.300 0.055 0.000 1.018 102 V CB -0.954 30.900 31.823 0.052 0.000 0.641 102 V HN 0.599 nan 8.190 nan 0.000 0.445 103 L N 0.536 121.790 121.223 0.053 0.000 1.990 103 L HA -0.198 4.152 4.340 0.018 0.000 0.213 103 L C 2.542 179.424 176.870 0.019 0.000 1.072 103 L CA 2.506 57.335 54.840 -0.019 0.000 0.755 103 L CB -0.901 41.020 42.059 -0.229 0.000 0.889 103 L HN 0.351 nan 8.230 nan 0.000 0.432 104 S N -0.974 114.755 115.700 0.048 0.000 2.359 104 S HA -0.237 4.243 4.470 0.018 0.000 0.224 104 S C 1.907 176.636 174.600 0.214 0.000 1.035 104 S CA 1.870 60.142 58.200 0.121 0.000 1.018 104 S CB -1.069 62.161 63.200 0.050 0.000 0.876 104 S HN 0.819 nan 8.310 nan 0.000 0.448 105 T N 0.184 114.819 114.554 0.135 0.000 2.821 105 T HA -0.133 4.228 4.350 0.018 0.000 0.267 105 T C 1.838 176.589 174.700 0.084 0.000 1.046 105 T CA 1.481 63.655 62.100 0.122 0.000 1.139 105 T CB -0.426 68.487 68.868 0.074 0.000 0.871 105 T HN 0.254 nan 8.240 nan 0.000 0.454 106 Q N 0.959 120.796 119.800 0.062 0.000 2.119 106 Q HA 0.120 4.470 4.340 0.018 0.000 0.201 106 Q C 2.215 178.243 176.000 0.046 0.000 0.972 106 Q CA 1.300 57.127 55.803 0.040 0.000 0.847 106 Q CB -0.752 28.002 28.738 0.027 0.000 0.903 106 Q HN 0.657 nan 8.270 nan 0.000 0.433 107 L N -0.394 120.876 121.223 0.078 0.000 2.079 107 L HA -0.194 4.157 4.340 0.018 0.000 0.210 107 L C 2.346 179.200 176.870 -0.027 0.000 1.081 107 L CA 1.086 55.981 54.840 0.091 0.000 0.752 107 L CB -0.742 41.437 42.059 0.200 0.000 0.896 107 L HN 0.310 nan 8.230 nan 0.000 0.433 108 A N -0.067 122.711 122.820 -0.071 0.000 1.873 108 A HA -0.206 4.125 4.320 0.018 0.000 0.215 108 A C 1.927 179.455 177.584 -0.092 0.000 1.186 108 A CA 1.897 53.748 52.037 -0.310 0.000 0.616 108 A CB -0.471 18.447 19.000 -0.137 0.000 0.823 108 A HN 0.327 nan 8.150 nan 0.000 0.442 109 D N -0.104 120.286 120.400 -0.016 0.000 2.097 109 D HA 0.008 4.659 4.640 0.018 0.000 0.197 109 D C 2.021 178.338 176.300 0.029 0.000 0.984 109 D CA 1.832 55.828 54.000 -0.005 0.000 0.826 109 D CB -0.296 40.486 40.800 -0.030 0.000 0.973 109 D HN 0.426 nan 8.370 nan 0.000 0.460 110 A N -0.621 122.216 122.820 0.030 0.000 2.115 110 A HA 0.217 4.547 4.320 0.018 0.000 0.211 110 A C 1.906 179.532 177.584 0.070 0.000 1.169 110 A CA 0.279 52.345 52.037 0.048 0.000 0.787 110 A CB 0.023 19.046 19.000 0.038 0.000 0.858 110 A HN 0.164 nan 8.150 nan 0.000 0.474 111 M N -1.833 117.801 119.600 0.057 0.000 2.940 111 M HA 0.145 4.635 4.480 0.018 0.000 0.248 111 M C 1.600 177.904 176.300 0.008 0.000 1.379 111 M CA 0.797 56.131 55.300 0.056 0.000 1.262 111 M CB 0.147 32.803 32.600 0.095 0.000 1.201 111 M HN 0.217 nan 8.290 nan 0.000 0.553 112 M N 0.051 119.607 119.600 -0.074 0.000 2.132 112 M HA -0.089 4.401 4.480 0.018 0.000 0.263 112 M C 2.119 178.397 176.300 -0.037 0.000 1.065 112 M CA 1.642 56.855 55.300 -0.145 0.000 1.122 112 M CB -1.521 30.843 32.600 -0.395 0.000 1.365 112 M HN 0.355 nan 8.290 nan 0.000 0.411 113 F N 2.394 122.289 119.950 -0.092 0.000 2.069 113 F HA -0.150 4.388 4.527 0.018 0.000 0.298 113 F C -0.574 175.232 175.800 0.011 0.000 1.113 113 F CA 2.137 60.114 58.000 -0.038 0.000 1.214 113 F CB -1.529 37.450 39.000 -0.034 0.000 0.978 113 F HN 0.101 nan 8.300 nan 0.000 0.474 114 P HA -0.179 nan 4.420 nan 0.000 0.217 114 P C 1.967 179.309 177.300 0.070 0.000 1.150 114 P CA 1.530 64.717 63.100 0.145 0.000 0.832 114 P CB -0.250 31.543 31.700 0.155 0.000 0.787 115 I N -0.169 120.443 120.570 0.070 0.000 2.394 115 I HA -0.156 4.025 4.170 0.018 0.000 0.251 115 I C 1.903 178.117 176.117 0.161 0.000 1.136 115 I CA 1.701 63.077 61.300 0.128 0.000 1.425 115 I CB -0.884 37.188 38.000 0.120 0.000 1.079 115 I HN -0.122 nan 8.210 nan 0.000 0.425 116 T N -0.088 114.504 114.554 0.062 0.000 2.746 116 T HA -0.250 4.110 4.350 0.018 0.000 0.267 116 T C 1.792 176.400 174.700 -0.153 0.000 1.039 116 T CA 1.751 63.832 62.100 -0.033 0.000 1.142 116 T CB -0.268 68.534 68.868 -0.110 0.000 0.866 116 T HN 0.489 nan 8.240 nan 0.000 0.444 117 Q N -0.267 119.396 119.800 -0.229 0.000 2.084 117 Q HA -0.130 4.221 4.340 0.018 0.000 0.202 117 Q C 2.063 178.041 176.000 -0.037 0.000 0.978 117 Q CA 1.358 57.038 55.803 -0.205 0.000 0.844 117 Q CB -0.309 28.284 28.738 -0.243 0.000 0.898 117 Q HN 0.505 nan 8.270 nan 0.000 0.426 118 F N 1.563 121.462 119.950 -0.085 0.000 2.091 118 F HA -0.250 4.288 4.527 0.018 0.000 0.299 118 F C 2.276 178.035 175.800 -0.068 0.000 1.103 118 F CA 2.188 60.162 58.000 -0.043 0.000 1.228 118 F CB -0.230 38.765 39.000 -0.009 0.000 0.984 118 F HN 0.010 nan 8.300 nan 0.000 0.477 119 K N 0.138 120.484 120.400 -0.089 0.000 2.001 119 K HA -0.173 4.157 4.320 0.018 0.000 0.208 119 K C 1.966 178.418 176.600 -0.247 0.000 1.048 119 K CA 1.944 58.094 56.287 -0.229 0.000 0.932 119 K CB -0.308 32.030 32.500 -0.271 0.000 0.715 119 K HN 0.376 nan 8.250 nan 0.000 0.437 120 E N -0.419 119.657 120.200 -0.206 0.000 2.230 120 E HA -0.089 4.271 4.350 0.018 0.000 0.192 120 E C 2.145 178.657 176.600 -0.146 0.000 0.987 120 E CA 0.417 56.712 56.400 -0.174 0.000 0.841 120 E CB 0.258 29.860 29.700 -0.164 0.000 0.783 120 E HN 0.253 nan 8.360 nan 0.000 0.481 121 R N 0.595 121.008 120.500 -0.145 0.000 2.064 121 R HA -0.047 4.304 4.340 0.018 0.000 0.210 121 R C 1.471 177.692 176.300 -0.131 0.000 1.221 121 R CA 0.833 56.868 56.100 -0.108 0.000 1.055 121 R CB 0.238 30.497 30.300 -0.068 0.000 0.946 121 R HN -0.022 nan 8.270 nan 0.000 0.459 122 D N 1.097 121.386 120.400 -0.184 0.000 2.103 122 D HA -0.113 4.538 4.640 0.018 0.000 0.199 122 D C 2.040 178.160 176.300 -0.300 0.000 0.978 122 D CA 1.058 54.929 54.000 -0.215 0.000 0.829 122 D CB -0.084 40.591 40.800 -0.209 0.000 0.981 122 D HN 0.250 nan 8.370 nan 0.000 0.464 123 L N 0.555 121.499 121.223 -0.466 0.000 2.201 123 L HA -0.085 4.266 4.340 0.018 0.000 0.212 123 L C 2.443 179.204 176.870 -0.181 0.000 1.105 123 L CA 0.672 55.303 54.840 -0.349 0.000 0.775 123 L CB -0.185 41.633 42.059 -0.402 0.000 0.913 123 L HN -0.090 nan 8.230 nan 0.000 0.440 124 K N 0.532 120.833 120.400 -0.164 0.000 2.057 124 K HA -0.196 4.134 4.320 0.018 0.000 0.206 124 K C 1.925 178.482 176.600 -0.073 0.000 1.050 124 K CA 1.291 57.514 56.287 -0.107 0.000 0.935 124 K CB 0.018 32.456 32.500 -0.104 0.000 0.715 124 K HN 0.325 nan 8.250 nan 0.000 0.439 125 E N 0.437 120.596 120.200 -0.068 0.000 2.085 125 E HA -0.180 4.180 4.350 0.018 0.000 0.194 125 E C 1.948 178.550 176.600 0.004 0.000 0.994 125 E CA 0.894 57.275 56.400 -0.031 0.000 0.801 125 E CB 0.080 29.767 29.700 -0.023 0.000 0.743 125 E HN 0.101 nan 8.360 nan 0.000 0.453 126 I N 1.247 121.826 120.570 0.014 0.000 2.127 126 I HA -0.300 3.880 4.170 0.018 0.000 0.241 126 I C 2.556 178.707 176.117 0.057 0.000 1.075 126 I CA 1.231 62.592 61.300 0.103 0.000 1.334 126 I CB -1.256 36.801 38.000 0.094 0.000 1.040 126 I HN 0.262 nan 8.210 nan 0.000 0.405 127 L N -0.073 121.148 121.223 -0.003 0.000 2.141 127 L HA -0.183 4.168 4.340 0.018 0.000 0.209 127 L C 2.520 179.351 176.870 -0.066 0.000 1.094 127 L CA 1.302 56.123 54.840 -0.032 0.000 0.763 127 L CB -0.913 41.126 42.059 -0.034 0.000 0.908 127 L HN 0.246 nan 8.230 nan 0.000 0.437 128 T N 0.165 114.684 114.554 -0.058 0.000 2.737 128 T HA -0.108 4.253 4.350 0.018 0.000 0.265 128 T C 1.979 176.628 174.700 -0.085 0.000 1.038 128 T CA 1.101 63.164 62.100 -0.061 0.000 1.144 128 T CB -0.205 68.636 68.868 -0.044 0.000 0.866 128 T HN 0.175 nan 8.240 nan 0.000 0.434 129 L N 0.824 121.993 121.223 -0.089 0.000 2.083 129 L HA -0.077 4.273 4.340 0.018 0.000 0.209 129 L C 2.636 179.260 176.870 -0.411 0.000 1.083 129 L CA 1.288 56.055 54.840 -0.122 0.000 0.752 129 L CB -0.449 41.634 42.059 0.040 0.000 0.899 129 L HN 0.237 nan 8.230 nan 0.000 0.433 130 K N 0.435 120.451 120.400 -0.641 0.000 2.097 130 K HA -0.261 4.069 4.320 0.018 0.000 0.206 130 K C 2.048 178.485 176.600 -0.271 0.000 1.049 130 K CA 1.693 57.501 56.287 -0.799 0.000 0.933 130 K CB 0.066 32.318 32.500 -0.414 0.000 0.717 130 K HN 0.093 nan 8.250 nan 0.000 0.442 131 E N 0.182 120.282 120.200 -0.166 0.000 2.072 131 E HA -0.089 4.272 4.350 0.018 0.000 0.190 131 E C 1.775 178.330 176.600 -0.075 0.000 0.982 131 E CA 1.158 57.502 56.400 -0.094 0.000 0.803 131 E CB -0.101 29.558 29.700 -0.069 0.000 0.755 131 E HN 0.146 nan 8.360 nan 0.000 0.453 132 V N 0.947 120.826 119.914 -0.059 0.000 2.332 132 V HA -0.233 3.897 4.120 0.018 0.000 0.248 132 V C 2.178 178.283 176.094 0.017 0.000 1.055 132 V CA 2.022 64.311 62.300 -0.018 0.000 1.038 132 V CB -0.752 31.072 31.823 0.001 0.000 0.651 132 V HN 0.360 nan 8.190 nan 0.000 0.450 133 F N 0.779 120.660 119.950 -0.116 0.000 2.075 133 F HA -0.191 4.346 4.527 0.018 0.000 0.297 133 F C 2.577 178.356 175.800 -0.035 0.000 1.113 133 F CA 2.132 60.094 58.000 -0.064 0.000 1.218 133 F CB -0.656 38.313 39.000 -0.051 0.000 0.984 133 F HN 0.048 nan 8.300 nan 0.000 0.472 134 Q N 0.796 120.387 119.800 -0.348 0.000 2.152 134 Q HA -0.221 4.130 4.340 0.018 0.000 0.206 134 Q C 2.394 178.223 176.000 -0.286 0.000 0.985 134 Q CA 2.309 57.880 55.803 -0.386 0.000 0.863 134 Q CB -0.603 28.035 28.738 -0.167 0.000 0.904 134 Q HN 0.627 nan 8.270 nan 0.000 0.422 135 I N -0.202 120.261 120.570 -0.178 0.000 2.500 135 I HA -0.193 3.988 4.170 0.018 0.000 0.252 135 I C 2.240 178.293 176.117 -0.107 0.000 1.142 135 I CA 0.747 61.978 61.300 -0.115 0.000 1.451 135 I CB -0.268 37.691 38.000 -0.070 0.000 1.093 135 I HN 0.078 nan 8.210 nan 0.000 0.430 136 A N -0.346 122.405 122.820 -0.115 0.000 1.902 136 A HA -0.226 4.105 4.320 0.018 0.000 0.217 136 A C 2.467 179.991 177.584 -0.100 0.000 1.181 136 A CA 2.136 54.130 52.037 -0.072 0.000 0.623 136 A CB -0.773 18.221 19.000 -0.011 0.000 0.818 136 A HN 0.368 nan 8.150 nan 0.000 0.443 137 S N 0.024 115.568 115.700 -0.260 0.000 2.368 137 S HA -0.182 4.299 4.470 0.018 0.000 0.225 137 S C 1.965 176.505 174.600 -0.101 0.000 1.030 137 S CA 1.622 59.679 58.200 -0.238 0.000 0.999 137 S CB -0.553 62.318 63.200 -0.547 0.000 0.844 137 S HN 0.641 nan 8.310 nan 0.000 0.459 138 N N 1.891 120.515 118.700 -0.126 0.000 2.120 138 N HA -0.074 4.676 4.740 0.018 0.000 0.188 138 N C 1.317 176.799 175.510 -0.046 0.000 1.024 138 N CA 1.501 54.505 53.050 -0.077 0.000 0.852 138 N CB -0.755 37.684 38.487 -0.080 0.000 1.003 138 N HN 0.451 nan 8.380 nan 0.000 0.424 139 D N -0.379 120.000 120.400 -0.034 0.000 2.117 139 D HA -0.143 4.507 4.640 0.018 0.000 0.198 139 D C 1.828 178.130 176.300 0.003 0.000 0.982 139 D CA 0.853 54.844 54.000 -0.015 0.000 0.828 139 D CB -0.489 40.307 40.800 -0.006 0.000 0.967 139 D HN 0.461 nan 8.370 nan 0.000 0.464 140 H N 1.057 120.089 119.070 -0.062 0.000 2.321 140 H HA -0.120 4.447 4.556 0.018 0.000 0.300 140 H C 1.053 176.355 175.328 -0.044 0.000 1.087 140 H CA 1.499 57.513 56.048 -0.056 0.000 1.319 140 H CB 0.296 30.022 29.762 -0.060 0.000 1.379 140 H HN -0.021 nan 8.280 nan 0.000 0.501 141 D N 0.670 120.993 120.400 -0.128 0.000 2.133 141 D HA -0.151 4.500 4.640 0.018 0.000 0.195 141 D C 2.224 178.438 176.300 -0.143 0.000 0.997 141 D CA 1.417 55.331 54.000 -0.144 0.000 0.840 141 D CB -0.521 40.245 40.800 -0.057 0.000 0.947 141 D HN 0.513 nan 8.370 nan 0.000 0.452 142 A N 0.643 123.402 122.820 -0.101 0.000 1.930 142 A HA 0.059 4.390 4.320 0.018 0.000 0.217 142 A C 2.280 179.818 177.584 -0.076 0.000 1.175 142 A CA 1.981 53.976 52.037 -0.070 0.000 0.627 142 A CB -0.548 18.425 19.000 -0.045 0.000 0.815 142 A HN 0.241 nan 8.150 nan 0.000 0.443 143 A N -0.427 122.326 122.820 -0.110 0.000 1.897 143 A HA -0.002 4.329 4.320 0.018 0.000 0.215 143 A C 2.031 179.560 177.584 -0.092 0.000 1.181 143 A CA 1.580 53.565 52.037 -0.086 0.000 0.620 143 A CB -0.502 18.450 19.000 -0.079 0.000 0.821 143 A HN 0.489 nan 8.150 nan 0.000 0.443 144 I N 1.008 121.439 120.570 -0.231 0.000 2.394 144 I HA -0.188 3.993 4.170 0.018 0.000 0.251 144 I C 1.792 177.898 176.117 -0.019 0.000 1.136 144 I CA 1.276 62.480 61.300 -0.159 0.000 1.425 144 I CB -0.763 37.040 38.000 -0.328 0.000 1.079 144 I HN 0.398 nan 8.210 nan 0.000 0.425 145 N N -0.027 118.642 118.700 -0.051 0.000 2.084 145 N HA -0.245 4.505 4.740 0.018 0.000 0.190 145 N C 2.020 177.533 175.510 0.006 0.000 1.030 145 N CA 1.221 54.260 53.050 -0.018 0.000 0.849 145 N CB -0.205 38.263 38.487 -0.032 0.000 1.012 145 N HN 0.281 nan 8.380 nan 0.000 0.423 146 R N 0.147 120.653 120.500 0.010 0.000 2.075 146 R HA -0.176 4.175 4.340 0.018 0.000 0.232 146 R C 2.194 178.517 176.300 0.038 0.000 1.126 146 R CA 1.152 57.262 56.100 0.017 0.000 0.963 146 R CB -0.387 29.923 30.300 0.016 0.000 0.858 146 R HN 0.317 nan 8.270 nan 0.000 0.435 147 Y N 0.864 121.134 120.300 -0.049 0.000 2.128 147 Y HA -0.193 4.367 4.550 0.018 0.000 0.284 147 Y C 2.248 178.129 175.900 -0.032 0.000 1.154 147 Y CA 2.193 60.269 58.100 -0.040 0.000 1.149 147 Y CB -0.263 38.170 38.460 -0.046 0.000 0.976 147 Y HN 0.072 nan 8.280 nan 0.000 0.505 148 S N 0.049 115.797 115.700 0.079 0.000 2.440 148 S HA -0.174 4.307 4.470 0.018 0.000 0.238 148 S C 1.705 176.259 174.600 -0.077 0.000 1.010 148 S CA 1.417 59.621 58.200 0.006 0.000 0.972 148 S CB -0.294 62.933 63.200 0.044 0.000 0.774 148 S HN 0.435 nan 8.310 nan 0.000 0.501 149 R N 0.194 120.649 120.500 -0.074 0.000 2.334 149 R HA 0.287 4.637 4.340 0.018 0.000 0.216 149 R C -0.156 176.087 176.300 -0.095 0.000 0.905 149 R CA -0.188 55.871 56.100 -0.069 0.000 1.064 149 R CB -0.042 30.234 30.300 -0.039 0.000 1.046 149 R HN 0.312 nan 8.270 nan 0.000 0.508 150 L N 1.168 122.294 121.223 -0.161 0.000 2.543 150 L HA -0.067 4.283 4.340 0.018 0.000 0.285 150 L C 0.729 177.528 176.870 -0.118 0.000 1.236 150 L CA 0.322 55.064 54.840 -0.163 0.000 0.871 150 L CB 0.574 42.467 42.059 -0.276 0.000 1.121 150 L HN 0.054 nan 8.230 nan 0.000 0.501 151 S N 2.272 117.923 115.700 -0.082 0.000 2.505 151 S HA 0.045 4.525 4.470 0.018 0.000 0.276 151 S C 0.982 175.546 174.600 -0.060 0.000 1.274 151 S CA -0.510 57.655 58.200 -0.059 0.000 1.053 151 S CB 0.763 63.939 63.200 -0.040 0.000 0.919 151 S HN 0.686 nan 8.310 nan 0.000 0.490 152 K N 4.102 124.470 120.400 -0.053 0.000 2.148 152 K HA -0.064 4.266 4.320 0.018 0.000 0.204 152 K C 2.081 178.662 176.600 -0.031 0.000 1.050 152 K CA 1.139 57.399 56.287 -0.044 0.000 0.942 152 K CB -0.080 32.398 32.500 -0.037 0.000 0.724 152 K HN 0.633 nan 8.250 nan 0.000 0.446 153 K N 0.129 120.513 120.400 -0.026 0.000 2.166 153 K HA 0.003 4.333 4.320 0.018 0.000 0.201 153 K C 0.440 177.031 176.600 -0.016 0.000 1.052 153 K CA 0.585 56.861 56.287 -0.019 0.000 0.969 153 K CB 0.254 32.745 32.500 -0.016 0.000 0.761 153 K HN -0.109 nan 8.250 nan 0.000 0.459 154 R N 3.349 123.839 120.500 -0.018 0.000 2.247 154 R HA 0.117 4.468 4.340 0.018 0.000 0.329 154 R C -0.784 175.507 176.300 -0.014 0.000 1.014 154 R CA -0.198 55.893 56.100 -0.014 0.000 0.907 154 R CB 0.792 31.084 30.300 -0.013 0.000 1.146 154 R HN 0.470 nan 8.270 nan 0.000 0.499 155 E N 2.246 122.439 120.200 -0.010 0.000 2.344 155 E HA 0.079 4.439 4.350 0.018 0.000 0.270 155 E C -0.337 176.262 176.600 -0.001 0.000 1.021 155 E CA -0.402 55.994 56.400 -0.007 0.000 0.887 155 E CB 0.808 30.506 29.700 -0.003 0.000 0.997 155 E HN 0.130 nan 8.360 nan 0.000 0.429 156 N N 3.382 122.084 118.700 0.003 0.000 2.607 156 N HA 0.063 4.814 4.740 0.018 0.000 0.271 156 N C -0.756 174.770 175.510 0.025 0.000 1.142 156 N CA -0.371 52.686 53.050 0.011 0.000 0.810 156 N CB 1.292 39.783 38.487 0.008 0.000 1.306 156 N HN 0.437 nan 8.380 nan 0.000 0.536 157 D N 1.801 122.218 120.400 0.028 0.000 2.116 157 D HA -0.190 4.460 4.640 0.018 0.000 0.193 157 D C 1.553 177.903 176.300 0.083 0.000 0.998 157 D CA 1.399 55.427 54.000 0.047 0.000 0.836 157 D CB 0.405 41.220 40.800 0.027 0.000 0.951 157 D HN 0.602 nan 8.370 nan 0.000 0.449 158 K N 0.366 120.805 120.400 0.065 0.000 2.026 158 K HA -0.102 4.228 4.320 0.018 0.000 0.208 158 K C 1.962 178.642 176.600 0.133 0.000 1.048 158 K CA 0.862 57.205 56.287 0.094 0.000 0.929 158 K CB -0.055 32.474 32.500 0.050 0.000 0.713 158 K HN -0.045 nan 8.250 nan 0.000 0.439 159 V N 1.440 121.403 119.914 0.082 0.000 2.295 159 V HA -0.235 3.895 4.120 0.018 0.000 0.246 159 V C 2.362 178.499 176.094 0.071 0.000 1.049 159 V CA 1.947 64.286 62.300 0.066 0.000 1.024 159 V CB -0.435 31.407 31.823 0.032 0.000 0.648 159 V HN 0.376 nan 8.190 nan 0.000 0.447 160 K N -0.830 119.611 120.400 0.069 0.000 2.032 160 K HA -0.256 4.074 4.320 0.018 0.000 0.209 160 K C 2.211 178.877 176.600 0.109 0.000 1.048 160 K CA 2.063 58.387 56.287 0.062 0.000 0.927 160 K CB -0.422 32.108 32.500 0.050 0.000 0.712 160 K HN 0.544 nan 8.250 nan 0.000 0.441 161 Y N 1.508 121.833 120.300 0.042 0.000 2.097 161 Y HA -0.265 4.295 4.550 0.018 0.000 0.282 161 Y C 1.929 177.864 175.900 0.057 0.000 1.152 161 Y CA 2.175 60.302 58.100 0.045 0.000 1.136 161 Y CB -0.206 38.268 38.460 0.022 0.000 0.975 161 Y HN 0.153 nan 8.280 nan 0.000 0.498 162 E N -0.542 119.681 120.200 0.037 0.000 2.077 162 E HA -0.170 4.191 4.350 0.018 0.000 0.193 162 E C 2.197 178.755 176.600 -0.069 0.000 0.989 162 E CA 1.798 58.176 56.400 -0.035 0.000 0.800 162 E CB -0.278 29.475 29.700 0.089 0.000 0.746 162 E HN 0.373 nan 8.360 nan 0.000 0.452 163 V N 0.358 120.274 119.914 0.003 0.000 2.427 163 V HA -0.234 3.896 4.120 0.018 0.000 0.248 163 V C 2.102 178.262 176.094 0.109 0.000 1.051 163 V CA 2.081 64.418 62.300 0.060 0.000 1.048 163 V CB -0.603 31.267 31.823 0.079 0.000 0.666 163 V HN 0.356 nan 8.190 nan 0.000 0.456 164 T N -0.475 114.132 114.554 0.088 0.000 2.777 164 T HA -0.188 4.172 4.350 0.018 0.000 0.266 164 T C 1.914 176.539 174.700 -0.124 0.000 1.040 164 T CA 1.626 63.749 62.100 0.038 0.000 1.141 164 T CB -0.165 68.753 68.868 0.083 0.000 0.868 164 T HN 0.459 nan 8.240 nan 0.000 0.444 165 E N 1.356 121.378 120.200 -0.295 0.000 2.110 165 E HA -0.142 4.219 4.350 0.018 0.000 0.193 165 E C 1.719 178.296 176.600 -0.038 0.000 0.988 165 E CA 1.063 57.307 56.400 -0.259 0.000 0.804 165 E CB -0.307 29.052 29.700 -0.569 0.000 0.745 165 E HN 0.282 nan 8.360 nan 0.000 0.458 166 D N -0.767 119.605 120.400 -0.047 0.000 2.178 166 D HA -0.111 4.539 4.640 0.018 0.000 0.201 166 D C 1.841 178.147 176.300 0.011 0.000 0.980 166 D CA 0.855 54.855 54.000 0.000 0.000 0.842 166 D CB 0.004 40.804 40.800 0.000 0.000 0.948 166 D HN 0.124 nan 8.370 nan 0.000 0.472 167 V N 0.477 120.382 119.914 -0.015 0.000 2.323 167 V HA -0.245 3.886 4.120 0.018 0.000 0.244 167 V C 2.125 178.239 176.094 0.034 0.000 1.041 167 V CA 1.236 63.523 62.300 -0.021 0.000 1.025 167 V CB -0.705 31.002 31.823 -0.194 0.000 0.656 167 V HN 0.169 nan 8.190 nan 0.000 0.451 168 Y N 2.421 122.668 120.300 -0.088 0.000 2.040 168 Y HA -0.389 4.172 4.550 0.018 0.000 0.275 168 Y C 2.893 178.775 175.900 -0.030 0.000 1.171 168 Y CA 2.936 60.997 58.100 -0.064 0.000 1.123 168 Y CB -0.863 37.552 38.460 -0.074 0.000 0.963 168 Y HN 0.431 nan 8.280 nan 0.000 0.493 169 T N -2.083 112.431 114.554 -0.067 0.000 2.777 169 T HA -0.189 4.172 4.350 0.018 0.000 0.266 169 T C 2.095 176.721 174.700 -0.124 0.000 1.040 169 T CA 1.772 63.787 62.100 -0.142 0.000 1.141 169 T CB -1.190 67.696 68.868 0.030 0.000 0.868 169 T HN 0.533 nan 8.240 nan 0.000 0.444 170 S N 1.554 117.233 115.700 -0.035 0.000 2.387 170 S HA -0.030 4.450 4.470 0.018 0.000 0.226 170 S C 2.277 176.856 174.600 -0.034 0.000 1.026 170 S CA 0.656 58.866 58.200 0.016 0.000 0.972 170 S CB -0.563 62.696 63.200 0.098 0.000 0.814 170 S HN 0.525 nan 8.310 nan 0.000 0.477 171 R N 1.602 122.052 120.500 -0.084 0.000 2.092 171 R HA 0.001 4.351 4.340 0.018 0.000 0.231 171 R C 2.503 178.662 176.300 -0.235 0.000 1.119 171 R CA 1.466 57.377 56.100 -0.314 0.000 0.970 171 R CB -0.239 29.881 30.300 -0.301 0.000 0.864 171 R HN 0.569 nan 8.270 nan 0.000 0.440 172 K N 0.746 120.986 120.400 -0.267 0.000 2.026 172 K HA -0.211 4.119 4.320 0.018 0.000 0.208 172 K C 2.044 178.571 176.600 -0.122 0.000 1.048 172 K CA 1.751 57.894 56.287 -0.240 0.000 0.929 172 K CB -0.028 32.208 32.500 -0.442 0.000 0.713 172 K HN -0.002 nan 8.250 nan 0.000 0.439 173 K N 0.700 121.035 120.400 -0.109 0.000 2.025 173 K HA -0.205 4.126 4.320 0.018 0.000 0.207 173 K C 2.352 178.950 176.600 -0.002 0.000 1.049 173 K CA 1.625 57.886 56.287 -0.044 0.000 0.933 173 K CB -0.077 32.405 32.500 -0.030 0.000 0.714 173 K HN 0.225 nan 8.250 nan 0.000 0.438 174 Q N -0.081 119.712 119.800 -0.011 0.000 2.112 174 Q HA -0.278 4.072 4.340 0.018 0.000 0.206 174 Q C 2.068 178.129 176.000 0.102 0.000 0.987 174 Q CA 1.842 57.679 55.803 0.057 0.000 0.858 174 Q CB -0.195 28.518 28.738 -0.041 0.000 0.905 174 Q HN 0.580 nan 8.270 nan 0.000 0.420 175 H N -0.424 118.576 119.070 -0.116 0.000 2.321 175 H HA -0.119 4.448 4.556 0.018 0.000 0.300 175 H C 2.045 177.263 175.328 -0.183 0.000 1.087 175 H CA 1.586 57.535 56.048 -0.166 0.000 1.319 175 H CB 0.277 29.925 29.762 -0.189 0.000 1.379 175 H HN 0.384 nan 8.280 nan 0.000 0.501 176 Q N -0.298 119.382 119.800 -0.199 0.000 2.079 176 Q HA -0.114 4.236 4.340 0.018 0.000 0.200 176 Q C 2.558 178.442 176.000 -0.194 0.000 0.974 176 Q CA 2.060 57.686 55.803 -0.296 0.000 0.840 176 Q CB 0.025 28.693 28.738 -0.118 0.000 0.898 176 Q HN 0.608 nan 8.270 nan 0.000 0.430 177 T N -0.922 113.633 114.554 0.002 0.000 2.777 177 T HA -0.170 4.191 4.350 0.018 0.000 0.266 177 T C 1.827 176.567 174.700 0.065 0.000 1.040 177 T CA 1.140 63.312 62.100 0.120 0.000 1.141 177 T CB -0.229 68.755 68.868 0.193 0.000 0.868 177 T HN 0.155 nan 8.240 nan 0.000 0.444 178 M N 0.353 119.922 119.600 -0.052 0.000 2.080 178 M HA -0.015 4.476 4.480 0.018 0.000 0.260 178 M C 2.455 178.475 176.300 -0.466 0.000 1.068 178 M CA 1.820 56.849 55.300 -0.451 0.000 1.109 178 M CB -0.323 31.949 32.600 -0.547 0.000 1.342 178 M HN 0.278 nan 8.290 nan 0.000 0.405 179 M N -1.415 117.897 119.600 -0.479 0.000 2.086 179 M HA -0.242 4.248 4.480 0.018 0.000 0.261 179 M C 1.879 178.037 176.300 -0.236 0.000 1.067 179 M CA 1.854 56.870 55.300 -0.474 0.000 1.116 179 M CB -1.011 31.225 32.600 -0.606 0.000 1.348 179 M HN 0.399 nan 8.290 nan 0.000 0.407 180 H N -1.703 117.325 119.070 -0.070 0.000 2.421 180 H HA -0.191 4.376 4.556 0.018 0.000 0.298 180 H C 1.904 177.298 175.328 0.109 0.000 1.087 180 H CA 1.423 57.477 56.048 0.012 0.000 1.330 180 H CB 0.000 29.766 29.762 0.006 0.000 1.388 180 H HN 0.311 nan 8.280 nan 0.000 0.526 181 Y N 0.391 120.735 120.300 0.073 0.000 2.220 181 Y HA -0.194 4.366 4.550 0.018 0.000 0.291 181 Y C 1.685 177.653 175.900 0.113 0.000 1.129 181 Y CA 0.853 58.993 58.100 0.066 0.000 1.161 181 Y CB -0.670 37.787 38.460 -0.004 0.000 0.997 181 Y HN 0.060 nan 8.280 nan 0.000 0.522 182 F N -0.646 119.139 119.950 -0.276 0.000 2.126 182 F HA -0.237 4.301 4.527 0.018 0.000 0.299 182 F C 3.005 178.676 175.800 -0.216 0.000 1.096 182 F CA 1.453 59.239 58.000 -0.357 0.000 1.255 182 F CB -1.439 37.371 39.000 -0.317 0.000 0.997 182 F HN 0.270 nan 8.300 nan 0.000 0.479 183 C N -0.110 119.249 119.300 0.098 0.000 2.429 183 C HA -0.056 4.415 4.460 0.018 0.000 0.277 183 C C 3.066 178.100 174.990 0.073 0.000 1.262 183 C CA 1.232 60.296 59.018 0.077 0.000 1.733 183 C CB -1.520 26.285 27.740 0.108 0.000 2.010 183 C HN 0.454 nan 8.230 nan 0.000 0.483 184 A N 0.386 123.262 122.820 0.093 0.000 1.877 184 A HA -0.048 4.283 4.320 0.018 0.000 0.216 184 A C 2.204 179.830 177.584 0.070 0.000 1.186 184 A CA 1.807 53.904 52.037 0.099 0.000 0.620 184 A CB -0.799 18.289 19.000 0.147 0.000 0.822 184 A HN 0.663 nan 8.150 nan 0.000 0.443 185 L N -0.218 120.997 121.223 -0.015 0.000 2.079 185 L HA -0.239 4.112 4.340 0.018 0.000 0.210 185 L C 2.331 179.226 176.870 0.042 0.000 1.081 185 L CA 1.342 56.160 54.840 -0.037 0.000 0.752 185 L CB -0.658 41.240 42.059 -0.268 0.000 0.896 185 L HN 0.383 nan 8.230 nan 0.000 0.433 186 N N -0.671 118.016 118.700 -0.021 0.000 2.106 186 N HA -0.132 4.618 4.740 0.018 0.000 0.188 186 N C 1.847 177.475 175.510 0.197 0.000 1.029 186 N CA 1.761 54.849 53.050 0.063 0.000 0.848 186 N CB -0.636 37.866 38.487 0.025 0.000 1.007 186 N HN 0.205 nan 8.380 nan 0.000 0.423 187 T N 1.550 116.225 114.554 0.202 0.000 2.759 187 T HA -0.108 4.252 4.350 0.018 0.000 0.269 187 T C 1.870 176.741 174.700 0.284 0.000 1.042 187 T CA 0.554 62.821 62.100 0.277 0.000 1.140 187 T CB -0.309 68.655 68.868 0.159 0.000 0.864 187 T HN 0.074 nan 8.240 nan 0.000 0.455 188 L N 1.200 122.542 121.223 0.197 0.000 2.265 188 L HA -0.063 4.287 4.340 0.018 0.000 0.215 188 L C 2.330 179.297 176.870 0.163 0.000 1.117 188 L CA 1.445 56.405 54.840 0.200 0.000 0.782 188 L CB -0.517 41.639 42.059 0.161 0.000 0.914 188 L HN 0.111 nan 8.230 nan 0.000 0.441 189 Q N -1.297 118.550 119.800 0.079 0.000 2.170 189 Q HA -0.192 4.159 4.340 0.018 0.000 0.203 189 Q C 2.123 178.031 176.000 -0.154 0.000 0.976 189 Q CA 1.824 57.574 55.803 -0.089 0.000 0.858 189 Q CB -0.562 28.052 28.738 -0.207 0.000 0.907 189 Q HN 0.589 nan 8.270 nan 0.000 0.433 190 Y N 0.928 121.265 120.300 0.061 0.000 2.243 190 Y HA -0.041 4.519 4.550 0.018 0.000 0.293 190 Y C 2.309 178.240 175.900 0.051 0.000 1.124 190 Y CA 0.866 58.994 58.100 0.046 0.000 1.159 190 Y CB -0.097 38.392 38.460 0.048 0.000 1.008 190 Y HN 0.022 nan 8.280 nan 0.000 0.527 191 K N 0.490 121.050 120.400 0.267 0.000 2.147 191 K HA -0.169 4.162 4.320 0.018 0.000 0.205 191 K C 1.874 178.516 176.600 0.070 0.000 1.049 191 K CA 1.379 57.804 56.287 0.230 0.000 0.936 191 K CB -0.180 32.539 32.500 0.365 0.000 0.722 191 K HN 0.254 nan 8.250 nan 0.000 0.446 192 K N 0.989 121.430 120.400 0.068 0.000 2.152 192 K HA -0.149 4.182 4.320 0.018 0.000 0.206 192 K C 1.927 178.421 176.600 -0.177 0.000 1.048 192 K CA 1.359 57.571 56.287 -0.126 0.000 0.933 192 K CB 0.075 32.576 32.500 0.001 0.000 0.721 192 K HN 0.091 nan 8.250 nan 0.000 0.447 193 K N 0.331 120.687 120.400 -0.073 0.000 2.067 193 K HA 0.034 4.364 4.320 0.018 0.000 0.203 193 K C 2.083 178.654 176.600 -0.048 0.000 1.048 193 K CA 0.816 57.072 56.287 -0.053 0.000 0.954 193 K CB -0.011 32.482 32.500 -0.012 0.000 0.737 193 K HN 0.032 nan 8.250 nan 0.000 0.444 194 I N 1.462 122.021 120.570 -0.018 0.000 2.118 194 I HA -0.305 3.876 4.170 0.018 0.000 0.241 194 I C 2.435 178.514 176.117 -0.063 0.000 1.070 194 I CA 1.462 62.758 61.300 -0.007 0.000 1.327 194 I CB -0.402 37.624 38.000 0.044 0.000 1.034 194 I HN 0.129 nan 8.210 nan 0.000 0.405 195 A N 0.066 122.778 122.820 -0.180 0.000 2.121 195 A HA -0.101 4.230 4.320 0.018 0.000 0.218 195 A C 2.329 179.770 177.584 -0.239 0.000 1.154 195 A CA 1.201 53.063 52.037 -0.293 0.000 0.679 195 A CB -0.533 17.947 19.000 -0.867 0.000 0.795 195 A HN 0.447 nan 8.150 nan 0.000 0.458 196 L N -1.054 120.055 121.223 -0.189 0.000 2.145 196 L HA 0.042 4.393 4.340 0.018 0.000 0.201 196 L C 2.304 179.151 176.870 -0.038 0.000 1.075 196 L CA 0.799 55.583 54.840 -0.093 0.000 0.773 196 L CB -0.138 41.884 42.059 -0.062 0.000 0.936 196 L HN 0.384 nan 8.230 nan 0.000 0.451 197 L N -0.858 120.348 121.223 -0.028 0.000 2.162 197 L HA -0.131 4.219 4.340 0.018 0.000 0.205 197 L C 2.327 179.207 176.870 0.017 0.000 1.086 197 L CA 0.758 55.599 54.840 0.001 0.000 0.778 197 L CB -0.403 41.660 42.059 0.006 0.000 0.928 197 L HN 0.289 nan 8.230 nan 0.000 0.446 198 E N 0.734 120.942 120.200 0.013 0.000 2.051 198 E HA -0.181 4.179 4.350 0.018 0.000 0.192 198 E C -0.647 175.982 176.600 0.048 0.000 0.991 198 E CA 1.376 57.796 56.400 0.034 0.000 0.799 198 E CB -0.463 29.260 29.700 0.039 0.000 0.748 198 E HN 0.288 nan 8.360 nan 0.000 0.449 199 P HA -0.137 nan 4.420 nan 0.000 0.217 199 P C 1.267 178.617 177.300 0.084 0.000 1.150 199 P CA 1.069 64.202 63.100 0.056 0.000 0.832 199 P CB -0.051 31.664 31.700 0.025 0.000 0.787 200 L N -0.858 120.402 121.223 0.062 0.000 2.046 200 L HA -0.143 4.207 4.340 0.018 0.000 0.208 200 L C 2.515 179.472 176.870 0.145 0.000 1.077 200 L CA 1.106 56.002 54.840 0.093 0.000 0.747 200 L CB -1.081 41.008 42.059 0.050 0.000 0.896 200 L HN 0.021 nan 8.230 nan 0.000 0.432 201 L N 0.426 121.706 121.223 0.096 0.000 2.046 201 L HA -0.105 4.245 4.340 0.018 0.000 0.208 201 L C 2.359 179.282 176.870 0.088 0.000 1.077 201 L CA 2.266 57.156 54.840 0.084 0.000 0.747 201 L CB -1.544 40.549 42.059 0.056 0.000 0.896 201 L HN 0.253 nan 8.230 nan 0.000 0.432 202 G N -1.118 107.738 108.800 0.093 0.000 2.446 202 G HA2 -0.391 3.580 3.960 0.018 0.000 0.217 202 G HA3 -0.391 3.580 3.960 0.018 0.000 0.217 202 G C 1.554 176.516 174.900 0.103 0.000 1.168 202 G CA 0.991 46.142 45.100 0.085 0.000 0.771 202 G HN 0.548 nan 8.290 nan 0.000 0.551 203 Y N 0.591 120.908 120.300 0.029 0.000 2.145 203 Y HA -0.112 4.448 4.550 0.018 0.000 0.286 203 Y C 2.806 178.736 175.900 0.050 0.000 1.145 203 Y CA 1.939 60.060 58.100 0.034 0.000 1.148 203 Y CB -0.061 38.415 38.460 0.027 0.000 0.981 203 Y HN 0.073 nan 8.280 nan 0.000 0.507 204 M N 0.308 119.958 119.600 0.083 0.000 2.132 204 M HA -0.208 4.283 4.480 0.018 0.000 0.263 204 M C 2.033 178.315 176.300 -0.030 0.000 1.065 204 M CA 1.496 56.797 55.300 0.002 0.000 1.122 204 M CB -1.178 31.492 32.600 0.115 0.000 1.365 204 M HN 0.398 nan 8.290 nan 0.000 0.411 205 Q N -0.314 119.488 119.800 0.004 0.000 2.124 205 Q HA -0.059 4.291 4.340 0.018 0.000 0.202 205 Q C 2.175 178.174 176.000 -0.001 0.000 0.977 205 Q CA 1.756 57.565 55.803 0.010 0.000 0.850 205 Q CB -0.537 28.213 28.738 0.021 0.000 0.901 205 Q HN 0.562 nan 8.270 nan 0.000 0.429 206 A N 1.061 123.858 122.820 -0.038 0.000 1.902 206 A HA -0.198 4.133 4.320 0.018 0.000 0.217 206 A C 2.091 179.656 177.584 -0.031 0.000 1.181 206 A CA 1.152 53.162 52.037 -0.044 0.000 0.623 206 A CB -0.283 18.669 19.000 -0.080 0.000 0.818 206 A HN 0.234 nan 8.150 nan 0.000 0.443 207 Q N -0.232 119.503 119.800 -0.109 0.000 2.084 207 Q HA -0.102 4.248 4.340 0.018 0.000 0.202 207 Q C 2.137 178.310 176.000 0.289 0.000 0.978 207 Q CA 1.371 57.213 55.803 0.066 0.000 0.844 207 Q CB -0.479 28.231 28.738 -0.046 0.000 0.898 207 Q HN 0.780 nan 8.270 nan 0.000 0.426 208 I N 0.233 120.891 120.570 0.146 0.000 2.179 208 I HA -0.262 3.918 4.170 0.018 0.000 0.242 208 I C 2.571 178.771 176.117 0.137 0.000 1.088 208 I CA 1.059 62.443 61.300 0.140 0.000 1.357 208 I CB -0.342 37.696 38.000 0.064 0.000 1.051 208 I HN 0.109 nan 8.210 nan 0.000 0.409 209 S N 0.390 116.149 115.700 0.098 0.000 2.370 209 S HA -0.236 4.245 4.470 0.018 0.000 0.226 209 S C 1.998 176.647 174.600 0.080 0.000 1.033 209 S CA 1.539 59.782 58.200 0.072 0.000 1.011 209 S CB -0.406 62.827 63.200 0.053 0.000 0.852 209 S HN 0.443 nan 8.310 nan 0.000 0.457 210 F N 1.044 120.956 119.950 -0.065 0.000 2.102 210 F HA -0.001 4.536 4.527 0.017 0.000 0.298 210 F C 1.643 177.299 175.800 -0.241 0.000 1.105 210 F CA 1.500 59.385 58.000 -0.192 0.000 1.239 210 F CB -0.691 38.133 39.000 -0.294 0.000 0.991 210 F HN 0.256 nan 8.300 nan 0.000 0.474 211 F N 0.941 120.815 119.950 -0.126 0.000 2.186 211 F HA -0.148 4.390 4.527 0.018 0.000 0.299 211 F C 2.365 178.049 175.800 -0.194 0.000 1.090 211 F CA 1.357 59.224 58.000 -0.222 0.000 1.307 211 F CB -0.495 38.482 39.000 -0.039 0.000 1.019 211 F HN -0.153 nan 8.300 nan 0.000 0.489 212 K N -0.086 120.337 120.400 0.039 0.000 2.026 212 K HA -0.220 4.111 4.320 0.018 0.000 0.208 212 K C 2.169 178.722 176.600 -0.078 0.000 1.048 212 K CA 1.612 57.894 56.287 -0.008 0.000 0.929 212 K CB -0.618 31.889 32.500 0.011 0.000 0.713 212 K HN 0.335 nan 8.250 nan 0.000 0.439 213 M N 0.381 119.908 119.600 -0.123 0.000 2.086 213 M HA -0.123 4.368 4.480 0.018 0.000 0.261 213 M C 2.071 178.240 176.300 -0.217 0.000 1.067 213 M CA 2.030 57.242 55.300 -0.147 0.000 1.116 213 M CB -0.396 32.125 32.600 -0.131 0.000 1.348 213 M HN 0.204 nan 8.290 nan 0.000 0.407 214 G N -1.060 107.508 108.800 -0.386 0.000 2.402 214 G HA2 -0.157 3.814 3.960 0.018 0.000 0.216 214 G HA3 -0.157 3.814 3.960 0.018 0.000 0.216 214 G C 1.399 176.161 174.900 -0.229 0.000 1.162 214 G CA 0.943 45.797 45.100 -0.410 0.000 0.777 214 G HN 0.519 nan 8.290 nan 0.000 0.539 215 S N 0.790 116.387 115.700 -0.172 0.000 2.419 215 S HA -0.099 4.381 4.470 0.018 0.000 0.233 215 S C 2.203 176.763 174.600 -0.066 0.000 1.016 215 S CA 1.439 59.591 58.200 -0.079 0.000 0.974 215 S CB -0.186 62.998 63.200 -0.027 0.000 0.786 215 S HN 0.841 nan 8.310 nan 0.000 0.492 216 E N 1.156 121.310 120.200 -0.076 0.000 2.285 216 E HA -0.032 4.328 4.350 0.018 0.000 0.194 216 E C 1.007 177.571 176.600 -0.060 0.000 0.997 216 E CA 0.640 57.006 56.400 -0.058 0.000 0.845 216 E CB -0.212 29.456 29.700 -0.052 0.000 0.782 216 E HN 0.352 nan 8.360 nan 0.000 0.491 217 N N 0.813 119.467 118.700 -0.076 0.000 2.446 217 N HA 0.069 4.820 4.740 0.018 0.000 0.179 217 N C 0.213 175.687 175.510 -0.062 0.000 1.054 217 N CA 0.479 53.486 53.050 -0.071 0.000 0.905 217 N CB 0.362 38.800 38.487 -0.081 0.000 0.973 217 N HN 0.242 nan 8.380 nan 0.000 0.448 218 L N 2.533 123.724 121.223 -0.055 0.000 2.360 218 L HA 0.276 4.627 4.340 0.018 0.000 0.265 218 L C -0.338 176.518 176.870 -0.023 0.000 1.066 218 L CA -0.734 54.086 54.840 -0.034 0.000 0.929 218 L CB 0.055 42.096 42.059 -0.029 0.000 1.306 218 L HN 0.020 nan 8.230 nan 0.000 0.434 219 N N -0.376 118.311 118.700 -0.022 0.000 2.813 219 N HA 0.277 5.028 4.740 0.018 0.000 0.320 219 N C 0.502 176.009 175.510 -0.005 0.000 1.315 219 N CA -0.926 52.114 53.050 -0.016 0.000 0.871 219 N CB 0.602 39.075 38.487 -0.024 0.000 1.241 219 N HN 0.146 nan 8.380 nan 0.000 0.602 220 E N -0.689 119.509 120.200 -0.004 0.000 2.106 220 E HA -0.254 4.106 4.350 0.018 0.000 0.192 220 E C 1.415 178.019 176.600 0.008 0.000 0.984 220 E CA 0.918 57.320 56.400 0.003 0.000 0.806 220 E CB -0.064 29.636 29.700 0.000 0.000 0.750 220 E HN 0.642 nan 8.360 nan 0.000 0.458 221 Q N 0.740 120.540 119.800 -0.001 0.000 2.061 221 Q HA -0.208 4.143 4.340 0.018 0.000 0.204 221 Q C 2.311 178.324 176.000 0.021 0.000 0.984 221 Q CA 1.133 56.937 55.803 0.001 0.000 0.846 221 Q CB -0.063 28.660 28.738 -0.023 0.000 0.902 221 Q HN 0.188 nan 8.270 nan 0.000 0.421 222 L N 1.105 122.331 121.223 0.005 0.000 2.012 222 L HA -0.193 4.158 4.340 0.018 0.000 0.210 222 L C 1.897 178.824 176.870 0.096 0.000 1.073 222 L CA 1.976 56.837 54.840 0.035 0.000 0.748 222 L CB -0.459 41.600 42.059 -0.000 0.000 0.891 222 L HN 0.257 nan 8.230 nan 0.000 0.431 223 E N -0.621 119.612 120.200 0.055 0.000 2.097 223 E HA -0.319 4.041 4.350 0.018 0.000 0.196 223 E C 2.065 178.690 176.600 0.042 0.000 1.000 223 E CA 1.544 57.972 56.400 0.046 0.000 0.804 223 E CB -0.141 29.575 29.700 0.027 0.000 0.740 223 E HN 0.669 nan 8.360 nan 0.000 0.454 224 E N 0.142 120.370 120.200 0.047 0.000 2.058 224 E HA -0.226 4.134 4.350 0.018 0.000 0.194 224 E C 1.946 178.574 176.600 0.047 0.000 0.997 224 E CA 1.087 57.510 56.400 0.038 0.000 0.801 224 E CB -0.183 29.541 29.700 0.040 0.000 0.746 224 E HN 0.233 nan 8.360 nan 0.000 0.450 225 F N 1.254 121.161 119.950 -0.073 0.000 2.102 225 F HA -0.127 4.411 4.527 0.017 0.000 0.298 225 F C 1.918 177.656 175.800 -0.102 0.000 1.105 225 F CA 1.299 59.234 58.000 -0.109 0.000 1.239 225 F CB -0.203 38.697 39.000 -0.167 0.000 0.991 225 F HN -0.004 nan 8.300 nan 0.000 0.474 226 L N 0.118 121.292 121.223 -0.082 0.000 2.046 226 L HA -0.186 4.165 4.340 0.018 0.000 0.208 226 L C 2.833 179.622 176.870 -0.134 0.000 1.077 226 L CA 1.169 55.927 54.840 -0.137 0.000 0.747 226 L CB -1.257 40.826 42.059 0.040 0.000 0.896 226 L HN 0.275 nan 8.230 nan 0.000 0.432 227 A N 0.119 122.890 122.820 -0.082 0.000 1.933 227 A HA -0.200 4.131 4.320 0.018 0.000 0.218 227 A C 2.045 179.572 177.584 -0.095 0.000 1.175 227 A CA 1.769 53.767 52.037 -0.064 0.000 0.628 227 A CB -0.503 18.477 19.000 -0.033 0.000 0.814 227 A HN 0.422 nan 8.150 nan 0.000 0.444 228 N N 0.235 118.851 118.700 -0.140 0.000 2.142 228 N HA -0.102 4.648 4.740 0.018 0.000 0.186 228 N C 1.511 176.907 175.510 -0.190 0.000 1.023 228 N CA 1.377 54.336 53.050 -0.152 0.000 0.852 228 N CB -0.335 38.061 38.487 -0.151 0.000 0.998 228 N HN 0.374 nan 8.380 nan 0.000 0.424 229 I N 0.612 121.003 120.570 -0.299 0.000 2.315 229 I HA -0.064 4.117 4.170 0.018 0.000 0.248 229 I C 2.402 178.452 176.117 -0.112 0.000 1.117 229 I CA 0.796 61.956 61.300 -0.235 0.000 1.404 229 I CB -1.805 36.017 38.000 -0.296 0.000 1.071 229 I HN 0.067 nan 8.210 nan 0.000 0.419 230 G N 1.156 109.901 108.800 -0.092 0.000 2.476 230 G HA2 -0.314 3.656 3.960 0.018 0.000 0.218 230 G HA3 -0.314 3.656 3.960 0.018 0.000 0.218 230 G C 1.731 176.602 174.900 -0.048 0.000 1.164 230 G CA 1.943 47.012 45.100 -0.051 0.000 0.768 230 G HN 0.483 nan 8.290 nan 0.000 0.560 231 T N -1.179 113.341 114.554 -0.056 0.000 2.777 231 T HA -0.086 4.275 4.350 0.018 0.000 0.266 231 T C 2.512 177.187 174.700 -0.043 0.000 1.040 231 T CA 1.820 63.894 62.100 -0.044 0.000 1.141 231 T CB -0.522 68.321 68.868 -0.042 0.000 0.868 231 T HN 0.163 nan 8.240 nan 0.000 0.444 232 S N 1.269 116.936 115.700 -0.055 0.000 2.365 232 S HA -0.100 4.381 4.470 0.018 0.000 0.225 232 S C 2.237 176.815 174.600 -0.037 0.000 1.039 232 S CA 1.339 59.511 58.200 -0.046 0.000 1.033 232 S CB -0.806 62.359 63.200 -0.058 0.000 0.887 232 S HN 0.406 nan 8.310 nan 0.000 0.447 233 V N 1.758 121.648 119.914 -0.040 0.000 2.287 233 V HA -0.182 3.949 4.120 0.018 0.000 0.248 233 V C 2.725 178.802 176.094 -0.028 0.000 1.053 233 V CA 1.624 63.904 62.300 -0.034 0.000 1.027 233 V CB -0.654 31.148 31.823 -0.035 0.000 0.646 233 V HN 0.352 nan 8.190 nan 0.000 0.447 234 Q N 0.138 119.922 119.800 -0.027 0.000 2.096 234 Q HA -0.172 4.178 4.340 0.018 0.000 0.204 234 Q C 2.175 178.164 176.000 -0.019 0.000 0.982 234 Q CA 1.592 57.382 55.803 -0.021 0.000 0.850 234 Q CB -0.683 28.044 28.738 -0.020 0.000 0.901 234 Q HN 0.650 nan 8.270 nan 0.000 0.422 235 N N -0.419 118.268 118.700 -0.020 0.000 2.069 235 N HA -0.130 4.621 4.740 0.018 0.000 0.191 235 N C 1.850 177.351 175.510 -0.015 0.000 1.031 235 N CA 1.342 54.382 53.050 -0.017 0.000 0.852 235 N CB -0.497 37.979 38.487 -0.018 0.000 1.018 235 N HN 0.070 nan 8.380 nan 0.000 0.423 236 V N 1.210 121.113 119.914 -0.018 0.000 2.343 236 V HA -0.168 3.963 4.120 0.018 0.000 0.247 236 V C 2.385 178.470 176.094 -0.014 0.000 1.051 236 V CA 1.408 63.698 62.300 -0.016 0.000 1.036 236 V CB -0.404 31.407 31.823 -0.020 0.000 0.654 236 V HN 0.256 nan 8.190 nan 0.000 0.451 237 R N -0.322 120.169 120.500 -0.016 0.000 2.083 237 R HA -0.140 4.211 4.340 0.018 0.000 0.237 237 R C 2.620 178.914 176.300 -0.010 0.000 1.137 237 R CA 1.660 57.752 56.100 -0.013 0.000 0.951 237 R CB -0.295 29.996 30.300 -0.014 0.000 0.851 237 R HN 0.476 nan 8.270 nan 0.000 0.434 238 R N 0.405 120.899 120.500 -0.010 0.000 2.073 238 R HA -0.141 4.209 4.340 0.018 0.000 0.234 238 R C 2.176 178.472 176.300 -0.006 0.000 1.134 238 R CA 1.604 57.699 56.100 -0.008 0.000 0.952 238 R CB -0.187 30.108 30.300 -0.008 0.000 0.850 238 R HN 0.339 nan 8.270 nan 0.000 0.433 239 E N 0.552 120.748 120.200 -0.007 0.000 2.085 239 E HA -0.244 4.117 4.350 0.018 0.000 0.194 239 E C 1.983 178.581 176.600 -0.004 0.000 0.994 239 E CA 1.499 57.896 56.400 -0.005 0.000 0.801 239 E CB -0.117 29.580 29.700 -0.005 0.000 0.743 239 E HN 0.266 nan 8.360 nan 0.000 0.453 240 M N 0.942 120.539 119.600 -0.006 0.000 2.086 240 M HA -0.211 4.280 4.480 0.018 0.000 0.261 240 M C 1.093 177.390 176.300 -0.004 0.000 1.067 240 M CA 1.793 57.090 55.300 -0.005 0.000 1.116 240 M CB 0.056 32.652 32.600 -0.007 0.000 1.348 240 M HN -0.062 nan 8.290 nan 0.000 0.407 241 D N -0.212 120.185 120.400 -0.004 0.000 2.117 241 D HA -0.150 4.501 4.640 0.018 0.000 0.197 241 D C 2.103 178.401 176.300 -0.002 0.000 0.987 241 D CA 1.652 55.650 54.000 -0.003 0.000 0.829 241 D CB -0.403 40.395 40.800 -0.004 0.000 0.961 241 D HN 0.409 nan 8.370 nan 0.000 0.460 242 S N 0.299 115.998 115.700 -0.002 0.000 2.368 242 S HA -0.222 4.259 4.470 0.018 0.000 0.225 242 S C 1.725 176.325 174.600 0.000 0.000 1.030 242 S CA 1.772 59.972 58.200 -0.001 0.000 0.999 242 S CB -0.272 62.928 63.200 -0.001 0.000 0.844 242 S HN 0.080 nan 8.310 nan 0.000 0.459 243 D N 0.609 121.009 120.400 0.000 0.000 2.144 243 D HA -0.046 4.604 4.640 0.018 0.000 0.199 243 D C 1.841 178.142 176.300 0.002 0.000 0.984 243 D CA 1.322 55.322 54.000 0.001 0.000 0.834 243 D CB -0.349 40.451 40.800 0.001 0.000 0.955 243 D HN 0.550 nan 8.370 nan 0.000 0.465 244 I N 0.298 120.868 120.570 0.001 0.000 2.163 244 I HA -0.234 3.947 4.170 0.018 0.000 0.243 244 I C 2.387 178.505 176.117 0.003 0.000 1.085 244 I CA 1.190 62.491 61.300 0.002 0.000 1.347 244 I CB -0.266 37.735 38.000 0.001 0.000 1.044 244 I HN 0.094 nan 8.210 nan 0.000 0.408 245 E N 0.181 120.382 120.200 0.002 0.000 2.058 245 E HA -0.218 4.142 4.350 0.018 0.000 0.194 245 E C 2.121 178.724 176.600 0.004 0.000 0.997 245 E CA 2.091 58.493 56.400 0.003 0.000 0.801 245 E CB -0.047 29.654 29.700 0.002 0.000 0.746 245 E HN 0.459 nan 8.360 nan 0.000 0.450 246 T N 0.778 115.334 114.554 0.004 0.000 2.684 246 T HA -0.187 4.174 4.350 0.018 0.000 0.267 246 T C 1.879 176.583 174.700 0.006 0.000 1.036 246 T CA 1.394 63.497 62.100 0.005 0.000 1.148 246 T CB -0.146 68.724 68.868 0.004 0.000 0.863 246 T HN 0.158 nan 8.240 nan 0.000 0.436 247 M N 0.751 120.355 119.600 0.006 0.000 2.117 247 M HA -0.126 4.364 4.480 0.018 0.000 0.262 247 M C 2.599 178.905 176.300 0.009 0.000 1.065 247 M CA 1.582 56.886 55.300 0.008 0.000 1.114 247 M CB -0.507 32.097 32.600 0.007 0.000 1.361 247 M HN 0.272 nan 8.290 nan 0.000 0.408 248 Q N -0.113 119.693 119.800 0.008 0.000 2.096 248 Q HA -0.267 4.084 4.340 0.018 0.000 0.204 248 Q C 2.117 178.124 176.000 0.011 0.000 0.982 248 Q CA 1.626 57.435 55.803 0.010 0.000 0.850 248 Q CB -0.201 28.542 28.738 0.008 0.000 0.901 248 Q HN 0.372 nan 8.270 nan 0.000 0.422 249 Q N 0.055 119.861 119.800 0.010 0.000 2.079 249 Q HA -0.120 4.230 4.340 0.018 0.000 0.200 249 Q C 1.900 177.908 176.000 0.012 0.000 0.974 249 Q CA 2.045 57.854 55.803 0.010 0.000 0.840 249 Q CB -0.362 28.381 28.738 0.008 0.000 0.898 249 Q HN 0.307 nan 8.270 nan 0.000 0.430 250 T N 0.709 115.270 114.554 0.012 0.000 2.684 250 T HA -0.145 4.216 4.350 0.018 0.000 0.267 250 T C 1.775 176.486 174.700 0.018 0.000 1.036 250 T CA 1.624 63.732 62.100 0.013 0.000 1.148 250 T CB -0.316 68.560 68.868 0.012 0.000 0.863 250 T HN 0.265 nan 8.240 nan 0.000 0.436 251 I N 0.748 121.329 120.570 0.020 0.000 2.179 251 I HA -0.154 4.026 4.170 0.018 0.000 0.242 251 I C 2.775 178.910 176.117 0.030 0.000 1.088 251 I CA 1.211 62.527 61.300 0.026 0.000 1.357 251 I CB -0.324 37.690 38.000 0.024 0.000 1.051 251 I HN 0.144 nan 8.210 nan 0.000 0.409 252 E N 1.337 121.551 120.200 0.024 0.000 2.085 252 E HA -0.244 4.117 4.350 0.018 0.000 0.194 252 E C 1.667 178.281 176.600 0.024 0.000 0.994 252 E CA 1.700 58.115 56.400 0.025 0.000 0.801 252 E CB -0.249 29.462 29.700 0.019 0.000 0.743 252 E HN 0.384 nan 8.360 nan 0.000 0.453 253 D N -0.080 120.332 120.400 0.019 0.000 2.104 253 D HA -0.171 4.480 4.640 0.018 0.000 0.194 253 D C 2.121 178.430 176.300 0.016 0.000 0.994 253 D CA 1.074 55.083 54.000 0.016 0.000 0.830 253 D CB -0.375 40.432 40.800 0.013 0.000 0.959 253 D HN 0.255 nan 8.370 nan 0.000 0.452 254 L N 0.723 121.958 121.223 0.020 0.000 2.083 254 L HA -0.145 4.206 4.340 0.018 0.000 0.209 254 L C 2.338 179.224 176.870 0.025 0.000 1.083 254 L CA 1.086 55.939 54.840 0.020 0.000 0.752 254 L CB -0.306 41.772 42.059 0.032 0.000 0.899 254 L HN 0.021 nan 8.230 nan 0.000 0.433 255 E N -0.521 119.709 120.200 0.050 0.000 2.072 255 E HA -0.181 4.180 4.350 0.018 0.000 0.191 255 E C 2.279 178.902 176.600 0.039 0.000 0.985 255 E CA 1.242 57.690 56.400 0.081 0.000 0.801 255 E CB -0.045 29.707 29.700 0.087 0.000 0.750 255 E HN 0.268 nan 8.360 nan 0.000 0.452 256 V N 1.364 121.292 119.914 0.023 0.000 2.270 256 V HA -0.255 3.876 4.120 0.018 0.000 0.245 256 V C 2.330 178.417 176.094 -0.011 0.000 1.043 256 V CA 1.905 64.212 62.300 0.012 0.000 1.014 256 V CB -0.683 31.150 31.823 0.016 0.000 0.645 256 V HN 0.316 nan 8.190 nan 0.000 0.447 257 A N -0.309 122.500 122.820 -0.018 0.000 1.972 257 A HA -0.158 4.173 4.320 0.018 0.000 0.219 257 A C 2.354 179.876 177.584 -0.104 0.000 1.169 257 A CA 2.159 54.180 52.037 -0.027 0.000 0.635 257 A CB -0.441 18.552 19.000 -0.012 0.000 0.810 257 A HN 0.549 nan 8.150 nan 0.000 0.446 258 S N -0.537 115.046 115.700 -0.194 0.000 2.503 258 S HA -0.046 4.434 4.470 0.018 0.000 0.217 258 S C 1.538 175.640 174.600 -0.830 0.000 0.999 258 S CA 0.397 58.317 58.200 -0.467 0.000 0.914 258 S CB -0.159 62.773 63.200 -0.446 0.000 0.782 258 S HN 0.624 nan 8.310 nan 0.000 0.520 259 D N 2.362 122.485 120.400 -0.462 0.000 2.133 259 D HA -0.111 4.539 4.640 0.018 0.000 0.192 259 D C -0.847 175.305 176.300 -0.246 0.000 1.001 259 D CA 1.425 55.250 54.000 -0.290 0.000 0.844 259 D CB -0.717 40.090 40.800 0.011 0.000 0.944 259 D HN 0.308 nan 8.370 nan 0.000 0.447 260 P HA -0.023 nan 4.420 nan 0.000 0.237 260 P C 1.371 178.454 177.300 -0.361 0.000 1.178 260 P CA 0.569 63.580 63.100 -0.148 0.000 0.766 260 P CB -0.083 31.646 31.700 0.049 0.000 0.876 261 L N -3.021 117.921 121.223 -0.469 0.000 2.640 261 L HA 0.165 4.516 4.340 0.018 0.000 0.230 261 L C 2.214 178.947 176.870 -0.228 0.000 1.123 261 L CA -0.005 54.566 54.840 -0.448 0.000 0.900 261 L CB -0.562 41.231 42.059 -0.444 0.000 1.146 261 L HN -0.133 nan 8.230 nan 0.000 0.484 262 Y N -0.434 119.813 120.300 -0.089 0.000 2.314 262 Y HA -0.060 4.500 4.550 0.017 0.000 0.293 262 Y C 1.474 177.350 175.900 -0.039 0.000 1.129 262 Y CA -0.083 57.990 58.100 -0.045 0.000 1.201 262 Y CB 0.294 38.738 38.460 -0.026 0.000 0.999 262 Y HN -0.077 nan 8.280 nan 0.000 0.541 263 V N 2.057 122.027 119.914 0.093 0.000 2.637 263 V HA -0.014 4.116 4.120 0.018 0.000 0.296 263 V C -1.374 174.729 176.094 0.015 0.000 1.046 263 V CA -1.396 60.933 62.300 0.049 0.000 1.066 263 V CB 1.408 33.252 31.823 0.035 0.000 0.968 263 V HN 0.062 nan 8.190 nan 0.000 0.483 264 P HA -0.105 nan 4.420 nan 0.000 0.216 264 P C -0.041 177.247 177.300 -0.021 0.000 1.150 264 P CA 1.263 64.372 63.100 0.014 0.000 0.843 264 P CB 0.001 31.722 31.700 0.034 0.000 0.787 265 D N -1.131 119.262 120.400 -0.013 0.000 2.479 265 D HA 0.173 4.823 4.640 0.018 0.000 0.247 265 D C -2.384 173.913 176.300 -0.004 0.000 1.119 265 D CA -1.979 52.011 54.000 -0.018 0.000 0.922 265 D CB 0.451 41.253 40.800 0.003 0.000 1.014 265 D HN 0.161 nan 8.370 nan 0.000 0.510 266 P HA 0.067 nan 4.420 nan 0.000 0.273 266 P C 0.160 177.535 177.300 0.124 0.000 1.250 266 P CA -0.420 62.677 63.100 -0.006 0.000 0.793 266 P CB 0.879 32.464 31.700 -0.192 0.000 1.011 267 D N 1.576 122.105 120.400 0.215 0.000 2.479 267 D HA -0.044 4.607 4.640 0.018 0.000 0.257 267 D C -1.254 175.155 176.300 0.180 0.000 1.230 267 D CA -1.244 52.865 54.000 0.181 0.000 0.912 267 D CB 0.391 41.301 40.800 0.183 0.000 1.130 267 D HN 0.147 nan 8.370 nan 0.000 0.515 268 P HA -0.094 nan 4.420 nan 0.000 0.229 268 P C 1.150 178.468 177.300 0.030 0.000 1.160 268 P CA 0.878 64.023 63.100 0.074 0.000 0.777 268 P CB -0.083 31.645 31.700 0.048 0.000 0.814 269 T N -3.392 111.167 114.554 0.008 0.000 3.055 269 T HA 0.072 4.433 4.350 0.018 0.000 0.265 269 T C 1.694 176.328 174.700 -0.111 0.000 1.111 269 T CA 0.828 62.906 62.100 -0.038 0.000 1.118 269 T CB -0.363 68.486 68.868 -0.032 0.000 0.909 269 T HN 0.115 nan 8.240 nan 0.000 0.501 270 K N -0.521 119.776 120.400 -0.171 0.000 2.365 270 K HA 0.303 4.633 4.320 0.018 0.000 0.195 270 K C -0.493 175.601 176.600 -0.844 0.000 1.079 270 K CA 0.164 56.151 56.287 -0.499 0.000 0.979 270 K CB 0.555 32.703 32.500 -0.586 0.000 0.929 270 K HN 0.360 nan 8.250 nan 0.000 0.523 271 F N 2.674 122.609 119.950 -0.024 0.000 2.531 271 F HA 0.271 4.809 4.527 0.018 0.000 0.333 271 F C -2.300 173.481 175.800 -0.031 0.000 1.292 271 F CA -2.479 55.503 58.000 -0.030 0.000 1.184 271 F CB 0.739 39.720 39.000 -0.032 0.000 1.426 271 F HN -0.170 nan 8.300 nan 0.000 0.559 272 P HA 0.017 nan 4.420 nan 0.000 0.268 272 P C -0.026 177.291 177.300 0.030 0.000 1.208 272 P CA -0.007 63.107 63.100 0.023 0.000 0.777 272 P CB 1.377 33.069 31.700 -0.013 0.000 0.875 273 V N 3.223 123.142 119.914 0.009 0.000 2.529 273 V HA -0.018 4.113 4.120 0.018 0.000 0.292 273 V C 0.973 177.051 176.094 -0.027 0.000 1.028 273 V CA 0.112 62.404 62.300 -0.013 0.000 1.074 273 V CB -0.806 31.005 31.823 -0.020 0.000 0.958 273 V HN 0.489 nan 8.190 nan 0.000 0.481 274 N N 5.833 124.507 118.700 -0.043 0.000 2.415 274 N HA 0.249 4.999 4.740 0.018 0.000 0.246 274 N C 0.620 176.087 175.510 -0.071 0.000 1.078 274 N CA -0.188 52.831 53.050 -0.053 0.000 0.942 274 N CB 1.189 39.641 38.487 -0.059 0.000 1.140 274 N HN 0.536 nan 8.380 nan 0.000 0.501 275 R N 1.083 121.548 120.500 -0.057 0.000 2.393 275 R HA 0.199 4.550 4.340 0.018 0.000 0.244 275 R C 0.091 176.359 176.300 -0.054 0.000 0.920 275 R CA 0.021 56.085 56.100 -0.060 0.000 1.076 275 R CB 0.341 30.612 30.300 -0.049 0.000 1.119 275 R HN 0.331 nan 8.270 nan 0.000 0.524 276 N N 0.474 119.144 118.700 -0.050 0.000 2.291 276 N HA 0.133 4.883 4.740 0.018 0.000 0.244 276 N C -0.363 175.122 175.510 -0.041 0.000 1.216 276 N CA -0.015 53.011 53.050 -0.039 0.000 0.879 276 N CB 0.889 39.358 38.487 -0.029 0.000 1.167 276 N HN 0.069 nan 8.380 nan 0.000 0.515 277 L N 0.797 121.984 121.223 -0.060 0.000 2.439 277 L HA 0.130 4.481 4.340 0.018 0.000 0.269 277 L C 1.706 178.547 176.870 -0.048 0.000 1.179 277 L CA 0.283 55.084 54.840 -0.066 0.000 0.828 277 L CB 0.646 42.638 42.059 -0.111 0.000 1.106 277 L HN 0.123 nan 8.230 nan 0.000 0.467 278 T N -1.255 113.279 114.554 -0.033 0.000 3.044 278 T HA 0.204 4.564 4.350 0.018 0.000 0.260 278 T C 0.317 175.014 174.700 -0.005 0.000 1.019 278 T CA -0.475 61.618 62.100 -0.011 0.000 0.921 278 T CB 0.133 69.002 68.868 0.002 0.000 1.053 278 T HN 0.722 nan 8.240 nan 0.000 0.533 279 R N -0.604 119.878 120.500 -0.030 0.000 2.643 279 R HA 0.734 5.084 4.340 0.018 0.000 0.269 279 R C -1.913 174.321 176.300 -0.109 0.000 1.037 279 R CA -1.008 55.078 56.100 -0.024 0.000 0.894 279 R CB 1.513 31.825 30.300 0.020 0.000 1.238 279 R HN 0.050 nan 8.270 nan 0.000 0.459 280 K N 1.486 121.794 120.400 -0.154 0.000 2.502 280 K HA 0.780 5.110 4.320 0.018 0.000 0.257 280 K C -1.961 174.494 176.600 -0.241 0.000 0.938 280 K CA -0.829 55.222 56.287 -0.394 0.000 0.819 280 K CB 2.618 34.544 32.500 -0.957 0.000 1.333 280 K HN 0.810 nan 8.250 nan 0.000 0.434 281 A N 1.333 124.021 122.820 -0.220 0.000 2.486 281 A HA 0.895 5.226 4.320 0.018 0.000 0.300 281 A C -0.914 176.580 177.584 -0.151 0.000 1.048 281 A CA -0.210 51.800 52.037 -0.045 0.000 0.696 281 A CB 1.925 20.979 19.000 0.090 0.000 1.278 281 A HN 0.853 nan 8.150 nan 0.000 0.405 282 G N -0.305 108.285 108.800 -0.349 0.000 2.325 282 G HA2 0.470 4.440 3.960 0.018 0.000 0.297 282 G HA3 0.470 4.440 3.960 0.018 0.000 0.297 282 G C -1.692 173.129 174.900 -0.133 0.000 1.448 282 G CA -0.754 44.240 45.100 -0.176 0.000 0.838 282 G HN 0.649 nan 8.290 nan 0.000 0.579 283 Y N -0.425 120.017 120.300 0.236 0.000 2.359 283 Y HA 0.646 5.208 4.550 0.020 0.000 0.330 283 Y C 0.940 177.014 175.900 0.290 0.000 1.143 283 Y CA 0.192 58.490 58.100 0.331 0.000 1.318 283 Y CB 1.133 39.801 38.460 0.347 0.000 1.234 283 Y HN 0.369 nan 8.280 nan 0.000 0.522 284 L N 3.273 124.775 121.223 0.465 0.000 2.434 284 L HA 0.409 4.760 4.340 0.018 0.000 0.260 284 L C -0.965 176.072 176.870 0.278 0.000 0.983 284 L CA -1.205 53.765 54.840 0.217 0.000 0.820 284 L CB 1.960 43.880 42.059 -0.233 0.000 1.361 284 L HN 0.606 nan 8.230 nan 0.000 0.410 285 N N 1.594 120.415 118.700 0.202 0.000 2.529 285 N HA 0.635 5.386 4.740 0.018 0.000 0.278 285 N C -0.644 175.022 175.510 0.259 0.000 1.146 285 N CA -0.226 52.991 53.050 0.277 0.000 0.980 285 N CB 1.985 40.638 38.487 0.277 0.000 1.124 285 N HN 0.664 nan 8.380 nan 0.000 0.458 286 A N 1.436 124.409 122.820 0.256 0.000 2.414 286 A HA 0.619 4.950 4.320 0.018 0.000 0.306 286 A C -0.156 177.311 177.584 -0.196 0.000 1.054 286 A CA -0.782 51.268 52.037 0.023 0.000 0.724 286 A CB 1.946 20.965 19.000 0.032 0.000 1.267 286 A HN 0.698 nan 8.150 nan 0.000 0.418 297 W N 3.772 125.073 121.300 0.002 0.000 2.471 297 W HA 0.621 5.291 4.660 0.017 0.000 0.318 297 W C -0.961 175.572 176.519 0.024 0.000 1.034 297 W CA -0.726 56.623 57.345 0.008 0.000 1.224 297 W CB 0.914 30.376 29.460 0.003 0.000 1.335 297 W HN 0.143 nan 8.180 nan 0.000 0.452 298 D N 0.985 121.516 120.400 0.218 0.000 2.248 298 D HA 0.467 5.117 4.640 0.018 0.000 0.246 298 D C -0.740 175.694 176.300 0.223 0.000 1.027 298 D CA -1.142 52.967 54.000 0.181 0.000 0.853 298 D CB 1.404 42.274 40.800 0.117 0.000 1.243 298 D HN 0.287 nan 8.370 nan 0.000 0.462 299 R N 1.437 122.063 120.500 0.209 0.000 2.254 299 R HA 0.391 4.741 4.340 0.018 0.000 0.318 299 R C -0.572 175.922 176.300 0.323 0.000 1.031 299 R CA -0.238 56.022 56.100 0.266 0.000 0.905 299 R CB 0.555 30.967 30.300 0.187 0.000 1.050 299 R HN 0.586 nan 8.270 nan 0.000 0.456 300 Q N 2.422 122.478 119.800 0.426 0.000 2.615 300 Q HA 0.292 4.643 4.340 0.018 0.000 0.298 300 Q C -1.643 174.540 176.000 0.305 0.000 1.023 300 Q CA -0.936 55.054 55.803 0.312 0.000 0.768 300 Q CB 2.093 30.836 28.738 0.008 0.000 1.500 300 Q HN 0.482 nan 8.270 nan 0.000 0.441 301 F N 1.402 121.254 119.950 -0.163 0.000 2.404 301 F HA 0.432 4.968 4.527 0.014 0.000 0.354 301 F C -1.318 174.363 175.800 -0.198 0.000 1.122 301 F CA -0.277 57.558 58.000 -0.275 0.000 1.080 301 F CB 0.476 39.227 39.000 -0.416 0.000 1.131 301 F HN 0.356 nan 8.300 nan 0.000 0.471 302 Y N 6.144 126.290 120.300 -0.256 0.000 2.387 302 Y HA 0.594 5.161 4.550 0.028 0.000 0.336 302 Y C -0.633 175.305 175.900 0.063 0.000 1.067 302 Y CA -1.014 57.010 58.100 -0.126 0.000 1.114 302 Y CB 1.362 39.654 38.460 -0.281 0.000 1.208 302 Y HN 0.474 nan 8.280 nan 0.000 0.458 303 F N -1.330 118.721 119.950 0.168 0.000 2.650 303 F HA 0.635 5.160 4.527 -0.002 0.000 0.310 303 F C -0.799 175.123 175.800 0.203 0.000 1.112 303 F CA -1.361 56.749 58.000 0.184 0.000 0.986 303 F CB 0.925 40.007 39.000 0.138 0.000 1.285 303 F HN 0.390 nan 8.300 nan 0.000 0.440 304 T N 0.061 114.788 114.554 0.288 0.000 2.845 304 T HA 0.597 4.957 4.350 0.018 0.000 0.288 304 T C -0.828 173.983 174.700 0.184 0.000 0.980 304 T CA -0.439 61.766 62.100 0.175 0.000 1.071 304 T CB 1.783 70.751 68.868 0.166 0.000 0.941 304 T HN 0.943 nan 8.240 nan 0.000 0.487 305 Q N 1.385 121.256 119.800 0.119 0.000 2.280 305 Q HA 0.479 4.829 4.340 0.018 0.000 0.259 305 Q C 0.582 176.631 176.000 0.082 0.000 0.964 305 Q CA -0.061 55.821 55.803 0.131 0.000 0.844 305 Q CB 0.941 29.793 28.738 0.191 0.000 1.334 305 Q HN 1.358 nan 8.270 nan 0.000 0.423 306 G N 2.295 111.139 108.800 0.074 0.000 2.296 306 G HA2 -0.208 3.762 3.960 0.018 0.000 0.282 306 G HA3 -0.208 3.762 3.960 0.018 0.000 0.282 306 G C 0.735 175.664 174.900 0.048 0.000 1.014 306 G CA 0.792 45.925 45.100 0.055 0.000 0.812 306 G HN 1.780 nan 8.290 nan 0.000 0.508 307 G N -2.056 106.775 108.800 0.053 0.000 2.131 307 G HA2 -0.211 3.759 3.960 0.018 0.000 0.223 307 G HA3 -0.211 3.759 3.960 0.018 0.000 0.223 307 G C -0.132 174.799 174.900 0.051 0.000 0.990 307 G CA 0.437 45.568 45.100 0.052 0.000 0.671 307 G HN 1.225 nan 8.290 nan 0.000 0.521 308 N N -0.799 117.927 118.700 0.044 0.000 2.238 308 N HA 0.632 5.382 4.740 0.018 0.000 0.302 308 N C -0.756 174.761 175.510 0.013 0.000 1.072 308 N CA -0.839 52.226 53.050 0.025 0.000 0.792 308 N CB 2.201 40.691 38.487 0.005 0.000 1.425 308 N HN 0.197 nan 8.380 nan 0.000 0.478 309 L N 2.756 123.986 121.223 0.011 0.000 2.260 309 L HA 0.467 4.818 4.340 0.018 0.000 0.289 309 L C -0.911 175.896 176.870 -0.106 0.000 1.057 309 L CA 0.238 55.078 54.840 0.000 0.000 0.811 309 L CB 0.071 42.164 42.059 0.057 0.000 1.184 309 L HN 0.505 nan 8.230 nan 0.000 0.429 310 M N 3.450 122.852 119.600 -0.329 0.000 2.705 310 M HA 0.617 5.108 4.480 0.018 0.000 0.311 310 M C -0.179 175.728 176.300 -0.654 0.000 1.214 310 M CA -0.660 54.322 55.300 -0.530 0.000 0.920 310 M CB 2.174 34.329 32.600 -0.742 0.000 1.687 310 M HN 0.700 nan 8.290 nan 0.000 0.481 311 S N 0.915 116.324 115.700 -0.485 0.000 2.556 311 S HA 0.645 5.126 4.470 0.018 0.000 0.271 311 S C -1.386 173.123 174.600 -0.151 0.000 1.135 311 S CA -0.775 57.139 58.200 -0.477 0.000 0.858 311 S CB 2.855 65.644 63.200 -0.685 0.000 1.114 311 S HN 0.786 nan 8.310 nan 0.000 0.468 312 Q N 1.009 120.779 119.800 -0.049 0.000 2.313 312 Q HA 0.583 4.934 4.340 0.018 0.000 0.255 312 Q C -1.021 175.023 176.000 0.073 0.000 0.944 312 Q CA -0.633 55.219 55.803 0.082 0.000 0.881 312 Q CB 1.923 30.801 28.738 0.233 0.000 1.375 312 Q HN 1.170 nan 8.270 nan 0.000 0.422 313 A N 2.923 125.777 122.820 0.057 0.000 2.287 313 A HA 0.369 4.700 4.320 0.018 0.000 0.273 313 A C 0.778 178.423 177.584 0.101 0.000 1.091 313 A CA -0.211 51.886 52.037 0.099 0.000 0.817 313 A CB 0.598 19.642 19.000 0.073 0.000 1.069 313 A HN 0.994 nan 8.150 nan 0.000 0.492 314 R N 0.993 121.573 120.500 0.133 0.000 2.091 314 R HA -0.133 4.217 4.340 0.018 0.000 0.238 314 R C 1.206 177.537 176.300 0.053 0.000 1.136 314 R CA 1.430 57.591 56.100 0.101 0.000 0.959 314 R CB -0.336 30.030 30.300 0.108 0.000 0.856 314 R HN 0.754 nan 8.270 nan 0.000 0.437 315 G N 1.448 110.277 108.800 0.048 0.000 3.161 315 G HA2 0.151 4.122 3.960 0.018 0.000 0.293 315 G HA3 0.151 4.122 3.960 0.018 0.000 0.293 315 G C -1.067 173.850 174.900 0.028 0.000 0.893 315 G CA -0.256 44.863 45.100 0.031 0.000 1.756 315 G HN 0.076 nan 8.290 nan 0.000 0.549 316 D N 0.563 120.978 120.400 0.025 0.000 2.736 316 D HA 0.165 4.816 4.640 0.018 0.000 0.223 316 D C 0.990 177.301 176.300 0.017 0.000 1.231 316 D CA -0.553 53.461 54.000 0.024 0.000 0.818 316 D CB 2.444 43.264 40.800 0.032 0.000 1.587 316 D HN -0.047 nan 8.370 nan 0.000 0.463 317 V N 0.242 120.166 119.914 0.016 0.000 2.331 317 V HA 0.234 4.364 4.120 0.018 0.000 0.242 317 V C 0.936 177.041 176.094 0.019 0.000 1.034 317 V CA 1.642 63.949 62.300 0.012 0.000 1.027 317 V CB -0.209 31.620 31.823 0.010 0.000 0.667 317 V HN 0.676 nan 8.190 nan 0.000 0.457 318 A N -0.761 122.079 122.820 0.033 0.000 2.437 318 A HA 0.767 5.097 4.320 0.018 0.000 0.292 318 A C 0.120 177.756 177.584 0.087 0.000 1.173 318 A CA 0.033 52.103 52.037 0.056 0.000 0.785 318 A CB 1.042 20.072 19.000 0.050 0.000 1.351 318 A HN 0.398 nan 8.150 nan 0.000 0.431 319 G N -0.190 108.701 108.800 0.153 0.000 2.355 319 G HA2 0.499 4.470 3.960 0.018 0.000 0.276 319 G HA3 0.499 4.470 3.960 0.018 0.000 0.276 319 G C 0.398 175.341 174.900 0.072 0.000 1.198 319 G CA 0.408 45.622 45.100 0.190 0.000 0.876 319 G HN 1.091 nan 8.290 nan 0.000 0.478 320 G N 0.354 109.162 108.800 0.012 0.000 2.563 320 G HA2 0.472 4.443 3.960 0.018 0.000 0.283 320 G HA3 0.472 4.443 3.960 0.018 0.000 0.283 320 G C -0.556 174.307 174.900 -0.062 0.000 1.309 320 G CA -0.642 44.447 45.100 -0.020 0.000 1.022 320 G HN 0.694 nan 8.290 nan 0.000 0.501 321 L N -0.272 120.922 121.223 -0.048 0.000 2.322 321 L HA 0.661 5.011 4.340 0.018 0.000 0.279 321 L C 0.982 177.826 176.870 -0.043 0.000 1.036 321 L CA 0.098 54.905 54.840 -0.054 0.000 0.807 321 L CB 1.896 43.937 42.059 -0.030 0.000 1.226 321 L HN 0.573 nan 8.230 nan 0.000 0.433 322 A N 4.622 127.420 122.820 -0.036 0.000 2.011 322 A HA 0.545 4.876 4.320 0.018 0.000 0.204 322 A C 0.244 177.828 177.584 -0.001 0.000 1.520 322 A CA 0.325 52.365 52.037 0.004 0.000 0.819 322 A CB 0.370 19.417 19.000 0.079 0.000 1.087 322 A HN 0.537 nan 8.150 nan 0.000 0.526 323 M N 0.367 119.967 119.600 0.001 0.000 2.421 323 M HA 0.311 4.802 4.480 0.018 0.000 0.287 323 M C -2.221 174.090 176.300 0.018 0.000 1.183 323 M CA -0.973 54.332 55.300 0.010 0.000 0.916 323 M CB 1.616 34.225 32.600 0.015 0.000 1.701 323 M HN 0.294 nan 8.290 nan 0.000 0.470 324 D N 2.489 122.905 120.400 0.027 0.000 2.308 324 D HA 0.440 5.091 4.640 0.018 0.000 0.251 324 D C 0.578 176.914 176.300 0.060 0.000 1.127 324 D CA -0.155 53.871 54.000 0.043 0.000 0.876 324 D CB 0.679 41.508 40.800 0.048 0.000 1.176 324 D HN 0.632 nan 8.370 nan 0.000 0.446 325 I N 0.430 121.039 120.570 0.065 0.000 3.936 325 I HA 0.270 4.451 4.170 0.018 0.000 0.330 325 I C 0.046 176.206 176.117 0.071 0.000 1.509 325 I CA -0.695 60.649 61.300 0.073 0.000 1.126 325 I CB 0.174 38.221 38.000 0.078 0.000 1.115 325 I HN 0.198 nan 8.210 nan 0.000 0.424 326 D N 1.976 122.424 120.400 0.079 0.000 2.390 326 D HA -0.032 4.619 4.640 0.018 0.000 0.249 326 D C 0.068 176.417 176.300 0.082 0.000 1.144 326 D CA 0.033 54.078 54.000 0.076 0.000 0.880 326 D CB 0.641 41.494 40.800 0.088 0.000 1.182 326 D HN 0.385 nan 8.370 nan 0.000 0.451 327 N N 1.096 119.805 118.700 0.014 0.000 2.678 327 N HA -0.207 4.544 4.740 0.018 0.000 0.249 327 N C 0.415 175.943 175.510 0.030 0.000 1.119 327 N CA 0.937 53.949 53.050 -0.063 0.000 0.718 327 N CB -1.682 36.609 38.487 -0.326 0.000 1.060 327 N HN 0.657 nan 8.380 nan 0.000 0.552 328 C N -0.575 118.764 119.300 0.066 0.000 2.422 328 C HA 0.747 5.218 4.460 0.018 0.000 0.364 328 C C 1.239 176.263 174.990 0.057 0.000 1.251 328 C CA -0.580 58.489 59.018 0.085 0.000 2.441 328 C CB 1.479 29.269 27.740 0.083 0.000 2.393 328 C HN 0.418 nan 8.230 nan 0.000 0.606 329 S N 0.744 116.481 115.700 0.062 0.000 2.578 329 S HA 0.755 5.236 4.470 0.018 0.000 0.301 329 S C -0.922 173.715 174.600 0.062 0.000 1.091 329 S CA -0.514 57.716 58.200 0.049 0.000 1.032 329 S CB 1.478 64.705 63.200 0.045 0.000 1.064 329 S HN 1.952 nan 8.310 nan 0.000 0.508 330 V N 4.684 124.634 119.914 0.059 0.000 2.888 330 V HA 0.837 4.968 4.120 0.018 0.000 0.309 330 V C -1.171 174.967 176.094 0.074 0.000 1.114 330 V CA -0.833 61.521 62.300 0.090 0.000 0.940 330 V CB 1.900 33.783 31.823 0.100 0.000 1.021 330 V HN 1.222 nan 8.190 nan 0.000 0.426 331 M N 5.246 124.916 119.600 0.116 0.000 2.520 331 M HA 0.909 5.400 4.480 0.018 0.000 0.280 331 M C -0.552 175.853 176.300 0.176 0.000 1.232 331 M CA -0.623 54.737 55.300 0.101 0.000 0.892 331 M CB 1.875 34.522 32.600 0.077 0.000 1.728 331 M HN 0.919 nan 8.290 nan 0.000 0.475 332 A N 1.836 124.759 122.820 0.171 0.000 2.498 332 A HA 0.590 4.920 4.320 0.018 0.000 0.239 332 A C -0.412 177.298 177.584 0.210 0.000 1.068 332 A CA -0.197 52.015 52.037 0.292 0.000 0.766 332 A CB 0.223 19.414 19.000 0.319 0.000 1.003 332 A HN 0.713 nan 8.150 nan 0.000 0.497 333 V N 2.337 122.380 119.914 0.214 0.000 2.962 333 V HA 0.372 4.503 4.120 0.018 0.000 0.313 333 V C -1.037 175.116 176.094 0.098 0.000 1.099 333 V CA -0.797 61.579 62.300 0.126 0.000 0.971 333 V CB 2.409 34.291 31.823 0.098 0.000 1.028 333 V HN 0.961 nan 8.190 nan 0.000 0.430 334 D N 1.731 122.169 120.400 0.065 0.000 2.217 334 D HA 0.589 5.240 4.640 0.018 0.000 0.243 334 D C -0.941 175.390 176.300 0.053 0.000 1.054 334 D CA 0.083 54.109 54.000 0.043 0.000 0.838 334 D CB 1.648 42.464 40.800 0.026 0.000 1.162 334 D HN 0.644 nan 8.370 nan 0.000 0.472 335 C N 2.680 122.019 119.300 0.064 0.000 2.817 335 C HA 0.205 4.676 4.460 0.018 0.000 0.385 335 C C -0.026 175.044 174.990 0.134 0.000 1.050 335 C CA -0.430 58.658 59.018 0.116 0.000 1.245 335 C CB -0.536 27.316 27.740 0.186 0.000 1.706 335 C HN 0.877 nan 8.230 nan 0.000 0.488 336 E N 2.723 122.994 120.200 0.117 0.000 2.539 336 E HA -0.270 4.091 4.350 0.018 0.000 0.253 336 E C 0.264 176.878 176.600 0.023 0.000 1.145 336 E CA 1.213 57.678 56.400 0.109 0.000 0.738 336 E CB -0.686 29.163 29.700 0.249 0.000 1.308 336 E HN 0.992 nan 8.360 nan 0.000 0.409 337 D N -0.932 119.465 120.400 -0.005 0.000 3.012 337 D HA -0.213 4.437 4.640 0.018 0.000 0.222 337 D C -0.396 175.839 176.300 -0.108 0.000 1.167 337 D CA 1.477 55.447 54.000 -0.051 0.000 0.854 337 D CB -0.249 40.523 40.800 -0.047 0.000 1.107 337 D HN 0.383 nan 8.370 nan 0.000 0.421 338 R N -0.006 120.421 120.500 -0.123 0.000 2.532 338 R HA 0.597 4.948 4.340 0.018 0.000 0.272 338 R C 0.430 176.584 176.300 -0.243 0.000 1.032 338 R CA -0.650 55.321 56.100 -0.215 0.000 1.089 338 R CB 0.938 31.054 30.300 -0.307 0.000 1.098 338 R HN 0.036 nan 8.270 nan 0.000 0.526 339 R N 1.067 121.349 120.500 -0.363 0.000 2.368 339 R HA 0.180 4.531 4.340 0.018 0.000 0.302 339 R C -0.679 175.287 176.300 -0.556 0.000 1.002 339 R CA -0.253 55.443 56.100 -0.674 0.000 0.929 339 R CB 0.584 30.242 30.300 -1.069 0.000 1.073 339 R HN 0.696 nan 8.270 nan 0.000 0.464 340 Y N -1.475 118.688 120.300 -0.228 0.000 3.892 340 Y HA -0.291 4.270 4.550 0.017 0.000 0.231 340 Y C -0.451 175.441 175.900 -0.013 0.000 1.266 340 Y CA -0.619 57.256 58.100 -0.375 0.000 1.856 340 Y CB -2.285 36.089 38.460 -0.144 0.000 1.578 340 Y HN 0.474 nan 8.280 nan 0.000 0.669 341 C N 1.739 121.114 119.300 0.125 0.000 2.405 341 C HA 0.801 5.271 4.460 0.018 0.000 0.365 341 C C 0.410 175.655 174.990 0.425 0.000 1.233 341 C CA -0.454 58.703 59.018 0.231 0.000 2.230 341 C CB -0.122 27.701 27.740 0.139 0.000 2.443 341 C HN 0.436 nan 8.230 nan 0.000 0.556 342 F N 0.442 120.487 119.950 0.158 0.000 2.662 342 F HA 0.741 5.278 4.527 0.016 0.000 0.312 342 F C -0.957 174.853 175.800 0.016 0.000 1.113 342 F CA -0.948 57.115 58.000 0.106 0.000 0.951 342 F CB 1.497 40.548 39.000 0.085 0.000 1.344 342 F HN 0.508 nan 8.300 nan 0.000 0.462 343 Q N 2.064 121.940 119.800 0.127 0.000 2.289 343 Q HA 0.607 4.958 4.340 0.018 0.000 0.270 343 Q C -1.868 174.183 176.000 0.086 0.000 1.038 343 Q CA -0.703 55.092 55.803 -0.014 0.000 0.812 343 Q CB 2.733 31.457 28.738 -0.023 0.000 1.300 343 Q HN 0.817 nan 8.270 nan 0.000 0.427 344 I N 1.779 122.372 120.570 0.039 0.000 2.499 344 I HA 0.428 4.609 4.170 0.018 0.000 0.296 344 I C -0.291 175.847 176.117 0.034 0.000 0.992 344 I CA -0.381 60.960 61.300 0.067 0.000 1.297 344 I CB 2.041 40.080 38.000 0.064 0.000 1.410 344 I HN 0.510 nan 8.210 nan 0.000 0.507 345 T N 3.602 118.185 114.554 0.049 0.000 2.965 345 T HA 0.217 4.577 4.350 0.018 0.000 0.306 345 T C -0.256 174.483 174.700 0.064 0.000 0.991 345 T CA -0.439 61.687 62.100 0.043 0.000 1.001 345 T CB 1.447 70.340 68.868 0.042 0.000 0.984 345 T HN 0.606 nan 8.240 nan 0.000 0.446 346 S N 1.283 117.021 115.700 0.064 0.000 2.641 346 S HA 0.406 4.887 4.470 0.018 0.000 0.261 346 S C 0.353 175.050 174.600 0.162 0.000 1.257 346 S CA -0.530 57.730 58.200 0.099 0.000 0.983 346 S CB 0.112 63.357 63.200 0.074 0.000 0.990 346 S HN 0.601 nan 8.310 nan 0.000 0.572 347 F N 1.887 121.844 119.950 0.013 0.000 2.818 347 F HA 0.257 4.794 4.527 0.017 0.000 0.303 347 F C 0.386 176.191 175.800 0.008 0.000 1.250 347 F CA -0.248 57.759 58.000 0.012 0.000 1.409 347 F CB -0.887 38.122 39.000 0.015 0.000 1.183 347 F HN 0.484 nan 8.300 nan 0.000 0.534 348 D N -1.279 119.082 120.400 -0.065 0.000 2.399 348 D HA 0.179 4.830 4.640 0.018 0.000 0.269 348 D C 1.863 178.122 176.300 -0.068 0.000 1.105 348 D CA 0.775 54.688 54.000 -0.145 0.000 0.844 348 D CB 0.298 41.043 40.800 -0.092 0.000 1.372 348 D HN 0.289 nan 8.370 nan 0.000 0.517 349 G N 1.997 110.796 108.800 -0.001 0.000 2.175 349 G HA2 -0.285 3.686 3.960 0.018 0.000 0.244 349 G HA3 -0.285 3.686 3.960 0.018 0.000 0.244 349 G C 0.236 175.138 174.900 0.004 0.000 0.982 349 G CA 0.562 45.670 45.100 0.014 0.000 0.641 349 G HN 0.472 nan 8.290 nan 0.000 0.527 350 K N 0.590 120.987 120.400 -0.004 0.000 2.118 350 K HA 0.787 5.118 4.320 0.018 0.000 0.267 350 K C 0.074 176.669 176.600 -0.008 0.000 0.991 350 K CA -0.838 55.442 56.287 -0.012 0.000 0.916 350 K CB 1.293 33.780 32.500 -0.021 0.000 1.041 350 K HN -0.011 nan 8.250 nan 0.000 0.455 351 K N 1.389 121.777 120.400 -0.019 0.000 2.130 351 K HA 0.223 4.553 4.320 0.018 0.000 0.268 351 K C -0.174 176.400 176.600 -0.043 0.000 0.983 351 K CA -0.508 55.763 56.287 -0.027 0.000 0.893 351 K CB 1.585 34.064 32.500 -0.034 0.000 1.066 351 K HN 1.001 nan 8.250 nan 0.000 0.450 352 S N 0.488 116.155 115.700 -0.055 0.000 2.645 352 S HA 0.243 4.723 4.470 0.018 0.000 0.266 352 S C 0.454 174.981 174.600 -0.122 0.000 1.258 352 S CA -0.665 57.485 58.200 -0.084 0.000 0.990 352 S CB 0.947 64.085 63.200 -0.104 0.000 0.967 352 S HN 0.435 nan 8.310 nan 0.000 0.556 353 S N 0.659 116.273 115.700 -0.143 0.000 2.560 353 S HA 0.078 4.559 4.470 0.018 0.000 0.276 353 S C 0.384 174.832 174.600 -0.253 0.000 1.350 353 S CA -0.391 57.693 58.200 -0.193 0.000 1.024 353 S CB -0.146 62.942 63.200 -0.186 0.000 0.864 353 S HN 0.682 nan 8.310 nan 0.000 0.536 354 I N 3.818 124.224 120.570 -0.272 0.000 2.436 354 I HA 0.201 4.382 4.170 0.018 0.000 0.289 354 I C -0.875 175.065 176.117 -0.295 0.000 1.083 354 I CA -0.130 61.016 61.300 -0.257 0.000 1.372 354 I CB -0.544 37.352 38.000 -0.174 0.000 1.408 354 I HN 0.455 nan 8.210 nan 0.000 0.516 355 L N 7.553 128.476 121.223 -0.499 0.000 2.334 355 L HA 0.462 4.812 4.340 0.018 0.000 0.275 355 L C -0.014 176.616 176.870 -0.399 0.000 1.036 355 L CA -0.476 53.985 54.840 -0.632 0.000 0.807 355 L CB 1.389 42.684 42.059 -1.273 0.000 1.231 355 L HN 0.557 nan 8.230 nan 0.000 0.438 356 Q N 1.886 121.630 119.800 -0.094 0.000 2.330 356 Q HA 0.691 5.041 4.340 0.018 0.000 0.269 356 Q C -1.112 174.994 176.000 0.177 0.000 1.022 356 Q CA -0.593 55.273 55.803 0.105 0.000 0.796 356 Q CB 2.223 31.023 28.738 0.103 0.000 1.271 356 Q HN 0.801 nan 8.270 nan 0.000 0.450 357 A N 2.574 125.603 122.820 0.348 0.000 2.239 357 A HA 0.286 4.617 4.320 0.018 0.000 0.303 357 A C 0.418 178.169 177.584 0.279 0.000 1.114 357 A CA -0.184 52.068 52.037 0.358 0.000 0.871 357 A CB 0.523 19.808 19.000 0.475 0.000 1.201 357 A HN 0.952 nan 8.150 nan 0.000 0.506 358 E N -0.795 119.512 120.200 0.179 0.000 2.481 358 E HA 0.247 4.607 4.350 0.018 0.000 0.198 358 E C 0.049 176.590 176.600 -0.098 0.000 1.027 358 E CA 0.551 57.021 56.400 0.117 0.000 0.900 358 E CB 0.068 29.840 29.700 0.120 0.000 0.993 358 E HN 0.624 nan 8.360 nan 0.000 0.482 359 S N -0.963 114.453 115.700 -0.473 0.000 2.595 359 S HA 0.270 4.751 4.470 0.018 0.000 0.270 359 S C 0.160 174.182 174.600 -0.964 0.000 1.145 359 S CA -0.969 56.729 58.200 -0.837 0.000 0.825 359 S CB 1.549 64.576 63.200 -0.288 0.000 1.107 359 S HN -0.006 nan 8.310 nan 0.000 0.461 360 K N 0.880 120.821 120.400 -0.765 0.000 2.074 360 K HA -0.212 4.119 4.320 0.018 0.000 0.209 360 K C 2.033 178.594 176.600 -0.065 0.000 1.048 360 K CA 2.156 58.312 56.287 -0.217 0.000 0.926 360 K CB -0.405 32.091 32.500 -0.007 0.000 0.713 360 K HN 0.716 nan 8.250 nan 0.000 0.444 361 K N 1.141 121.486 120.400 -0.092 0.000 2.062 361 K HA -0.156 4.175 4.320 0.018 0.000 0.205 361 K C 1.719 178.293 176.600 -0.044 0.000 1.051 361 K CA 2.074 58.334 56.287 -0.044 0.000 0.941 361 K CB -0.262 32.220 32.500 -0.030 0.000 0.719 361 K HN -0.049 nan 8.250 nan 0.000 0.440 362 D N 0.333 120.709 120.400 -0.041 0.000 2.097 362 D HA -0.231 4.419 4.640 0.018 0.000 0.195 362 D C 1.879 178.267 176.300 0.148 0.000 0.989 362 D CA 1.271 55.292 54.000 0.034 0.000 0.827 362 D CB -0.295 40.558 40.800 0.090 0.000 0.966 362 D HN 0.491 nan 8.370 nan 0.000 0.456 363 H N 0.451 119.532 119.070 0.019 0.000 2.289 363 H HA -0.111 4.455 4.556 0.017 0.000 0.296 363 H C 1.815 177.117 175.328 -0.043 0.000 1.091 363 H CA 1.822 57.901 56.048 0.051 0.000 1.274 363 H CB 0.187 30.001 29.762 0.086 0.000 1.364 363 H HN 0.288 nan 8.280 nan 0.000 0.490 364 E N 0.174 120.314 120.200 -0.099 0.000 2.110 364 E HA -0.149 4.212 4.350 0.018 0.000 0.193 364 E C 2.287 178.787 176.600 -0.167 0.000 0.988 364 E CA 0.773 57.072 56.400 -0.169 0.000 0.804 364 E CB 0.021 29.683 29.700 -0.064 0.000 0.745 364 E HN 0.636 nan 8.360 nan 0.000 0.458 365 E N -0.023 120.092 120.200 -0.142 0.000 2.072 365 E HA -0.178 4.183 4.350 0.018 0.000 0.191 365 E C 1.791 178.237 176.600 -0.256 0.000 0.985 365 E CA 0.892 57.171 56.400 -0.201 0.000 0.801 365 E CB -0.110 29.446 29.700 -0.240 0.000 0.750 365 E HN 0.353 nan 8.360 nan 0.000 0.452 366 W N 0.958 122.092 121.300 -0.277 0.000 2.354 366 W HA -0.148 4.520 4.660 0.013 0.000 0.315 366 W C 2.178 178.420 176.519 -0.463 0.000 1.206 366 W CA 0.596 57.710 57.345 -0.385 0.000 1.290 366 W CB -0.242 28.855 29.460 -0.605 0.000 1.152 366 W HN 0.036 nan 8.180 nan 0.000 0.489 367 I N -0.940 119.425 120.570 -0.342 0.000 2.208 367 I HA -0.365 3.816 4.170 0.018 0.000 0.245 367 I C 2.288 178.319 176.117 -0.145 0.000 1.097 367 I CA 1.139 62.261 61.300 -0.297 0.000 1.363 367 I CB -0.837 36.955 38.000 -0.347 0.000 1.051 367 I HN 0.045 nan 8.210 nan 0.000 0.413 368 C N 0.209 119.426 119.300 -0.138 0.000 2.429 368 C HA -0.139 4.332 4.460 0.018 0.000 0.277 368 C C 3.034 177.981 174.990 -0.071 0.000 1.262 368 C CA 1.516 60.477 59.018 -0.094 0.000 1.733 368 C CB -1.108 26.574 27.740 -0.097 0.000 2.010 368 C HN 0.522 nan 8.230 nan 0.000 0.483 369 T N 1.212 115.716 114.554 -0.083 0.000 2.737 369 T HA -0.069 4.292 4.350 0.018 0.000 0.265 369 T C 1.674 176.375 174.700 0.001 0.000 1.038 369 T CA 1.277 63.340 62.100 -0.061 0.000 1.144 369 T CB -0.257 68.535 68.868 -0.126 0.000 0.866 369 T HN 0.456 nan 8.240 nan 0.000 0.434 370 I N 1.596 122.190 120.570 0.039 0.000 2.163 370 I HA -0.214 3.966 4.170 0.018 0.000 0.243 370 I C 2.477 178.615 176.117 0.036 0.000 1.085 370 I CA 0.968 62.311 61.300 0.071 0.000 1.347 370 I CB -0.353 37.711 38.000 0.106 0.000 1.044 370 I HN 0.172 nan 8.210 nan 0.000 0.408 371 N N 1.039 119.743 118.700 0.006 0.000 2.104 371 N HA -0.179 4.572 4.740 0.018 0.000 0.190 371 N C 1.571 177.080 175.510 -0.003 0.000 1.024 371 N CA 1.307 54.354 53.050 -0.004 0.000 0.853 371 N CB -0.645 37.828 38.487 -0.022 0.000 1.008 371 N HN 0.344 nan 8.380 nan 0.000 0.424 372 N N 1.154 119.850 118.700 -0.007 0.000 2.069 372 N HA -0.082 4.668 4.740 0.018 0.000 0.191 372 N C 1.948 177.468 175.510 0.018 0.000 1.031 372 N CA 0.750 53.799 53.050 -0.002 0.000 0.852 372 N CB -0.450 38.030 38.487 -0.011 0.000 1.018 372 N HN 0.335 nan 8.380 nan 0.000 0.423 373 I N 0.172 120.758 120.570 0.026 0.000 2.226 373 I HA -0.218 3.963 4.170 0.018 0.000 0.245 373 I C 2.414 178.558 176.117 0.045 0.000 1.100 373 I CA 0.942 62.266 61.300 0.040 0.000 1.374 373 I CB -0.364 37.667 38.000 0.051 0.000 1.057 373 I HN 0.116 nan 8.210 nan 0.000 0.413 374 S N 1.017 116.739 115.700 0.038 0.000 2.399 374 S HA -0.135 4.345 4.470 0.018 0.000 0.231 374 S C 1.664 176.278 174.600 0.023 0.000 1.022 374 S CA 1.192 59.411 58.200 0.032 0.000 0.983 374 S CB -0.074 63.141 63.200 0.024 0.000 0.803 374 S HN 0.381 nan 8.310 nan 0.000 0.480 375 K N 0.466 120.880 120.400 0.023 0.000 2.399 375 K HA 0.149 4.480 4.320 0.018 0.000 0.204 375 K C 1.300 177.956 176.600 0.094 0.000 1.023 375 K CA 0.118 56.413 56.287 0.014 0.000 1.127 375 K CB 0.398 32.876 32.500 -0.036 0.000 0.856 375 K HN 0.724 nan 8.250 nan 0.000 0.514 376 Q N -0.194 119.686 119.800 0.134 0.000 2.246 376 Q HA 0.221 4.572 4.340 0.018 0.000 0.222 376 Q C 1.704 177.805 176.000 0.167 0.000 0.851 376 Q CA 0.014 55.946 55.803 0.216 0.000 0.945 376 Q CB 0.064 28.875 28.738 0.121 0.000 1.122 376 Q HN 0.174 nan 8.270 nan 0.000 0.508 377 I N 1.505 122.146 120.570 0.119 0.000 2.454 377 I HA -0.159 4.021 4.170 0.018 0.000 0.254 377 I C 0.887 177.021 176.117 0.029 0.000 1.156 377 I CA 0.209 61.541 61.300 0.054 0.000 1.433 377 I CB 0.022 38.052 38.000 0.049 0.000 1.082 377 I HN 0.362 nan 8.210 nan 0.000 0.432 378 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 378 Y HA 0.000 4.560 4.550 0.017 0.000 0.201 378 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 378 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 378 Y HN 0.000 nan 8.280 nan 0.000 0.758