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 2zjy_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDAARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNNL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.244 176.300 -0.093 0.000 0.893 32 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 32 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 33 E N 1.292 121.430 120.200 -0.103 0.000 2.280 33 E HA 0.681 5.029 4.350 -0.004 0.000 0.261 33 E C -0.859 175.568 176.600 -0.288 0.000 1.088 33 E CA -1.066 55.224 56.400 -0.184 0.000 0.915 33 E CB 1.894 31.532 29.700 -0.105 0.000 1.141 33 E HN 0.247 nan 8.360 nan 0.000 0.433 34 V N 1.627 121.295 119.914 -0.411 0.000 2.789 34 V HA 0.193 4.310 4.120 -0.004 0.000 0.300 34 V C -0.914 175.015 176.094 -0.274 0.000 1.184 34 V CA -0.858 61.195 62.300 -0.411 0.000 0.930 34 V CB 2.055 33.421 31.823 -0.761 0.000 1.041 34 V HN 0.522 nan 8.190 nan 0.000 0.430 35 K N 5.152 125.500 120.400 -0.086 0.000 2.293 35 K HA 0.722 5.039 4.320 -0.004 0.000 0.267 35 K C -1.465 175.215 176.600 0.133 0.000 1.010 35 K CA -0.540 55.797 56.287 0.083 0.000 0.875 35 K CB 1.054 33.632 32.500 0.129 0.000 1.106 35 K HN 0.644 nan 8.250 nan 0.000 0.450 36 L N 5.432 126.789 121.223 0.223 0.000 2.296 36 L HA 0.440 4.777 4.340 -0.004 0.000 0.286 36 L C -0.849 176.167 176.870 0.244 0.000 1.023 36 L CA -1.281 53.689 54.840 0.218 0.000 0.812 36 L CB 1.431 43.669 42.059 0.298 0.000 1.223 36 L HN 0.533 nan 8.230 nan 0.000 0.421 37 L N 5.097 126.400 121.223 0.132 0.000 2.298 37 L HA 0.493 4.830 4.340 -0.004 0.000 0.284 37 L C -0.815 176.041 176.870 -0.024 0.000 1.013 37 L CA -0.099 54.798 54.840 0.094 0.000 0.824 37 L CB 1.314 43.389 42.059 0.028 0.000 1.221 37 L HN 0.417 nan 8.230 nan 0.000 0.418 38 L N 6.420 127.624 121.223 -0.031 0.000 2.290 38 L HA 0.507 4.844 4.340 -0.004 0.000 0.284 38 L C -0.414 176.298 176.870 -0.264 0.000 1.078 38 L CA 0.025 54.792 54.840 -0.122 0.000 0.815 38 L CB 0.864 42.882 42.059 -0.069 0.000 1.162 38 L HN 0.577 nan 8.230 nan 0.000 0.435 39 L N 2.520 123.523 121.223 -0.367 0.000 2.303 39 L HA 1.003 5.341 4.340 -0.004 0.000 0.256 39 L C 0.060 176.503 176.870 -0.712 0.000 1.034 39 L CA -0.872 53.594 54.840 -0.624 0.000 0.832 39 L CB 2.275 43.957 42.059 -0.628 0.000 1.403 39 L HN 0.694 nan 8.230 nan 0.000 0.419 40 G N -0.151 108.297 108.800 -0.586 0.000 2.337 40 G HA2 0.425 4.382 3.960 -0.004 0.000 0.310 40 G HA3 0.425 4.382 3.960 -0.004 0.000 0.310 40 G C -1.103 173.820 174.900 0.037 0.000 1.534 40 G CA -0.259 44.517 45.100 -0.541 0.000 0.982 40 G HN 0.843 nan 8.290 nan 0.000 0.672 41 A N -0.282 122.608 122.820 0.116 0.000 2.339 41 A HA 0.702 5.020 4.320 -0.004 0.000 0.272 41 A C 1.488 179.146 177.584 0.122 0.000 1.182 41 A CA 0.902 53.048 52.037 0.182 0.000 0.819 41 A CB -0.372 18.734 19.000 0.176 0.000 1.115 41 A HN 2.407 nan 8.150 nan 0.000 0.512 42 G N -1.214 107.654 108.800 0.114 0.000 2.365 42 G HA2 0.421 4.379 3.960 -0.004 0.000 0.249 42 G HA3 0.421 4.379 3.960 -0.004 0.000 0.249 42 G C 0.048 174.983 174.900 0.058 0.000 1.288 42 G CA 0.483 45.635 45.100 0.086 0.000 0.887 42 G HN 1.002 nan 8.290 nan 0.000 0.524 43 E N 0.574 120.802 120.200 0.047 0.000 2.586 43 E HA -0.306 4.041 4.350 -0.004 0.000 0.259 43 E C 1.484 178.096 176.600 0.019 0.000 1.107 43 E CA 0.656 57.074 56.400 0.030 0.000 0.754 43 E CB -1.905 27.813 29.700 0.030 0.000 1.335 43 E HN 0.680 nan 8.360 nan 0.000 0.411 44 S N -1.053 114.653 115.700 0.010 0.000 2.470 44 S HA 0.264 4.732 4.470 -0.004 0.000 0.225 44 S C 1.656 176.248 174.600 -0.012 0.000 1.006 44 S CA 0.602 58.797 58.200 -0.007 0.000 0.934 44 S CB 0.920 64.096 63.200 -0.040 0.000 0.778 44 S HN 1.041 nan 8.310 nan 0.000 0.517 45 G N 1.181 109.975 108.800 -0.012 0.000 2.227 45 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.168 45 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.168 45 G C 0.732 175.627 174.900 -0.009 0.000 1.006 45 G CA 0.113 45.207 45.100 -0.010 0.000 0.684 45 G HN 0.408 nan 8.290 nan 0.000 0.489 46 K N 0.887 121.273 120.400 -0.023 0.000 2.015 46 K HA -0.162 4.155 4.320 -0.004 0.000 0.220 46 K C 2.596 179.186 176.600 -0.017 0.000 1.055 46 K CA 2.036 58.304 56.287 -0.031 0.000 0.951 46 K CB -0.450 32.013 32.500 -0.061 0.000 0.725 46 K HN 0.286 nan 8.250 nan 0.000 0.449 47 S N 0.445 116.138 115.700 -0.011 0.000 2.374 47 S HA -0.159 4.309 4.470 -0.004 0.000 0.227 47 S C 2.058 176.644 174.600 -0.023 0.000 1.037 47 S CA 1.880 60.077 58.200 -0.006 0.000 1.024 47 S CB -0.458 62.747 63.200 0.010 0.000 0.861 47 S HN 0.377 nan 8.310 nan 0.000 0.456 48 T N 2.638 117.171 114.554 -0.035 0.000 2.746 48 T HA -0.020 4.328 4.350 -0.004 0.000 0.267 48 T C 1.699 176.354 174.700 -0.074 0.000 1.039 48 T CA 0.923 62.985 62.100 -0.063 0.000 1.142 48 T CB -0.292 68.534 68.868 -0.070 0.000 0.866 48 T HN 0.236 nan 8.240 nan 0.000 0.444 49 I N 1.157 121.697 120.570 -0.050 0.000 2.264 49 I HA -0.109 4.059 4.170 -0.004 0.000 0.248 49 I C 2.478 178.517 176.117 -0.131 0.000 1.111 49 I CA 1.004 62.267 61.300 -0.062 0.000 1.382 49 I CB -1.336 36.688 38.000 0.041 0.000 1.060 49 I HN 0.141 nan 8.210 nan 0.000 0.418 50 V N 0.962 120.825 119.914 -0.085 0.000 2.427 50 V HA -0.240 3.877 4.120 -0.004 0.000 0.248 50 V C 2.454 178.485 176.094 -0.106 0.000 1.051 50 V CA 1.536 63.785 62.300 -0.085 0.000 1.048 50 V CB -0.609 31.201 31.823 -0.022 0.000 0.666 50 V HN 0.408 nan 8.190 nan 0.000 0.456 51 K N -0.556 119.806 120.400 -0.063 0.000 2.097 51 K HA -0.160 4.158 4.320 -0.004 0.000 0.205 51 K C 2.254 178.797 176.600 -0.096 0.000 1.050 51 K CA 1.005 57.297 56.287 0.007 0.000 0.938 51 K CB -0.198 32.299 32.500 -0.004 0.000 0.718 51 K HN 0.392 nan 8.250 nan 0.000 0.442 52 Q N 0.124 119.808 119.800 -0.194 0.000 2.170 52 Q HA -0.086 4.251 4.340 -0.004 0.000 0.203 52 Q C 2.065 177.762 176.000 -0.505 0.000 0.976 52 Q CA 1.092 56.716 55.803 -0.298 0.000 0.858 52 Q CB -0.086 28.477 28.738 -0.293 0.000 0.907 52 Q HN 0.356 nan 8.270 nan 0.000 0.433 53 M N 0.396 119.638 119.600 -0.596 0.000 2.117 53 M HA -0.145 4.332 4.480 -0.004 0.000 0.262 53 M C 2.057 177.916 176.300 -0.735 0.000 1.065 53 M CA 1.379 56.113 55.300 -0.942 0.000 1.114 53 M CB -0.858 31.135 32.600 -1.012 0.000 1.361 53 M HN 0.117 nan 8.290 nan 0.000 0.408 54 K N 0.523 120.646 120.400 -0.462 0.000 2.097 54 K HA -0.064 4.254 4.320 -0.004 0.000 0.205 54 K C 1.862 178.219 176.600 -0.405 0.000 1.050 54 K CA 0.981 57.028 56.287 -0.401 0.000 0.938 54 K CB 0.024 32.234 32.500 -0.484 0.000 0.718 54 K HN 0.253 nan 8.250 nan 0.000 0.442 55 I N 0.691 121.043 120.570 -0.363 0.000 2.353 55 I HA -0.212 3.955 4.170 -0.004 0.000 0.248 55 I C 2.027 177.952 176.117 -0.320 0.000 1.119 55 I CA 0.984 62.121 61.300 -0.272 0.000 1.417 55 I CB -0.037 37.868 38.000 -0.158 0.000 1.078 55 I HN 0.155 nan 8.210 nan 0.000 0.421 56 I N -0.470 119.800 120.570 -0.499 0.000 2.716 56 I HA -0.172 3.995 4.170 -0.004 0.000 0.259 56 I C 1.884 177.627 176.117 -0.623 0.000 1.172 56 I CA 1.240 62.166 61.300 -0.623 0.000 1.478 56 I CB -0.236 37.220 38.000 -0.908 0.000 1.104 56 I HN 0.271 nan 8.210 nan 0.000 0.439 57 H N -0.888 117.957 119.070 -0.376 0.000 2.855 57 H HA 0.238 4.792 4.556 -0.004 0.000 0.259 57 H C 0.364 175.615 175.328 -0.128 0.000 0.972 57 H CA -0.261 55.638 56.048 -0.247 0.000 1.213 57 H CB 0.755 30.331 29.762 -0.310 0.000 1.451 57 H HN 0.100 nan 8.280 nan 0.000 0.484 58 E N 0.547 120.694 120.200 -0.090 0.000 2.259 58 E HA 0.384 4.732 4.350 -0.004 0.000 0.257 58 E C 0.401 176.930 176.600 -0.119 0.000 0.998 58 E CA -0.324 56.030 56.400 -0.076 0.000 0.866 58 E CB 1.253 30.881 29.700 -0.119 0.000 1.220 58 E HN 0.180 nan 8.360 nan 0.000 0.415 59 A N 0.507 123.268 122.820 -0.098 0.000 2.264 59 A HA 0.240 4.558 4.320 -0.004 0.000 0.207 59 A C 1.042 178.551 177.584 -0.124 0.000 1.196 59 A CA 1.259 53.242 52.037 -0.091 0.000 0.778 59 A CB -0.990 17.974 19.000 -0.059 0.000 0.779 59 A HN 0.790 nan 8.150 nan 0.000 0.483 60 G N -1.802 106.874 108.800 -0.207 0.000 2.545 60 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.216 60 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.216 60 G C -0.499 174.200 174.900 -0.336 0.000 1.314 60 G CA -0.260 44.691 45.100 -0.248 0.000 0.906 60 G HN 0.447 nan 8.290 nan 0.000 0.563 61 Y N 1.760 122.007 120.300 -0.089 0.000 2.313 61 Y HA 0.550 5.098 4.550 -0.004 0.000 0.332 61 Y C 1.460 177.333 175.900 -0.046 0.000 1.071 61 Y CA 0.085 58.148 58.100 -0.062 0.000 1.169 61 Y CB 1.492 39.900 38.460 -0.086 0.000 1.192 61 Y HN 0.902 nan 8.280 nan 0.000 0.487 62 S N 0.911 116.660 115.700 0.082 0.000 2.633 62 S HA 0.070 4.538 4.470 -0.004 0.000 0.257 62 S C 1.217 175.846 174.600 0.050 0.000 1.265 62 S CA -0.292 57.933 58.200 0.042 0.000 0.980 62 S CB 0.772 63.984 63.200 0.020 0.000 1.017 62 S HN 0.849 nan 8.310 nan 0.000 0.577 63 E N 0.357 120.567 120.200 0.015 0.000 2.028 63 E HA -0.148 4.200 4.350 -0.004 0.000 0.190 63 E C 1.787 178.385 176.600 -0.004 0.000 0.984 63 E CA 1.122 57.519 56.400 -0.006 0.000 0.800 63 E CB -0.256 29.433 29.700 -0.018 0.000 0.758 63 E HN 0.707 nan 8.360 nan 0.000 0.448 64 E N 0.966 121.168 120.200 0.002 0.000 2.097 64 E HA -0.226 4.122 4.350 -0.004 0.000 0.196 64 E C 1.877 178.488 176.600 0.018 0.000 1.000 64 E CA 1.612 58.011 56.400 -0.002 0.000 0.804 64 E CB -0.135 29.566 29.700 0.001 0.000 0.740 64 E HN 0.369 nan 8.360 nan 0.000 0.454 65 E N -0.589 119.653 120.200 0.071 0.000 2.072 65 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 65 E C 2.065 178.791 176.600 0.210 0.000 0.985 65 E CA 1.117 57.615 56.400 0.163 0.000 0.801 65 E CB -0.165 29.702 29.700 0.277 0.000 0.750 65 E HN 0.271 nan 8.360 nan 0.000 0.452 66 C N 1.067 120.440 119.300 0.123 0.000 2.432 66 C HA -0.057 4.401 4.460 -0.004 0.000 0.280 66 C C 2.302 177.280 174.990 -0.020 0.000 1.353 66 C CA 0.499 59.544 59.018 0.044 0.000 1.766 66 C CB -0.544 27.167 27.740 -0.048 0.000 1.924 66 C HN 0.345 nan 8.230 nan 0.000 0.509 67 K N 0.091 120.456 120.400 -0.059 0.000 2.217 67 K HA -0.100 4.218 4.320 -0.004 0.000 0.202 67 K C 2.185 178.703 176.600 -0.137 0.000 1.051 67 K CA 0.785 56.995 56.287 -0.128 0.000 0.952 67 K CB -0.127 32.305 32.500 -0.113 0.000 0.736 67 K HN 0.470 nan 8.250 nan 0.000 0.453 68 Q N -0.267 119.462 119.800 -0.118 0.000 2.226 68 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 68 Q C 1.419 177.217 176.000 -0.336 0.000 0.975 68 Q CA 1.468 57.134 55.803 -0.229 0.000 0.866 68 Q CB -0.136 28.434 28.738 -0.280 0.000 0.915 68 Q HN 0.469 nan 8.270 nan 0.000 0.440 69 Y N 0.451 120.652 120.300 -0.166 0.000 2.546 69 Y HA 0.023 4.570 4.550 -0.004 0.000 0.287 69 Y C 2.220 177.986 175.900 -0.223 0.000 1.158 69 Y CA 0.356 58.347 58.100 -0.182 0.000 1.307 69 Y CB 0.102 38.438 38.460 -0.206 0.000 1.036 69 Y HN 0.021 nan 8.280 nan 0.000 0.532 70 K N 0.671 120.966 120.400 -0.174 0.000 2.063 70 K HA -0.209 4.109 4.320 -0.004 0.000 0.208 70 K C 2.275 178.608 176.600 -0.445 0.000 1.048 70 K CA 1.292 57.374 56.287 -0.341 0.000 0.928 70 K CB -0.190 32.089 32.500 -0.368 0.000 0.713 70 K HN 0.274 nan 8.250 nan 0.000 0.442 71 A N 0.494 123.148 122.820 -0.276 0.000 1.933 71 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 71 A C 2.165 179.684 177.584 -0.108 0.000 1.175 71 A CA 1.542 53.481 52.037 -0.163 0.000 0.628 71 A CB -0.486 18.441 19.000 -0.121 0.000 0.814 71 A HN 0.182 nan 8.150 nan 0.000 0.444 72 V N -0.436 119.409 119.914 -0.116 0.000 2.515 72 V HA -0.183 3.935 4.120 -0.004 0.000 0.250 72 V C 2.453 178.486 176.094 -0.102 0.000 1.058 72 V CA 1.766 64.028 62.300 -0.063 0.000 1.064 72 V CB -0.609 31.213 31.823 -0.003 0.000 0.675 72 V HN 0.367 nan 8.190 nan 0.000 0.461 73 V N -1.277 118.525 119.914 -0.187 0.000 2.407 73 V HA -0.169 3.948 4.120 -0.004 0.000 0.245 73 V C 2.276 178.202 176.094 -0.279 0.000 1.041 73 V CA 1.612 63.677 62.300 -0.392 0.000 1.040 73 V CB -0.676 30.958 31.823 -0.315 0.000 0.671 73 V HN 0.461 nan 8.190 nan 0.000 0.455 74 Y N 0.228 120.411 120.300 -0.195 0.000 2.263 74 Y HA -0.113 4.435 4.550 -0.003 0.000 0.292 74 Y C 2.926 178.743 175.900 -0.138 0.000 1.130 74 Y CA 1.011 59.011 58.100 -0.166 0.000 1.179 74 Y CB -1.147 37.257 38.460 -0.093 0.000 0.998 74 Y HN 0.279 nan 8.280 nan 0.000 0.532 75 S N 0.153 115.886 115.700 0.055 0.000 2.356 75 S HA -0.199 4.269 4.470 -0.004 0.000 0.223 75 S C 1.845 176.441 174.600 -0.008 0.000 1.032 75 S CA 1.654 59.866 58.200 0.021 0.000 1.005 75 S CB -0.507 62.702 63.200 0.014 0.000 0.867 75 S HN 0.609 nan 8.310 nan 0.000 0.449 76 N N -0.103 118.569 118.700 -0.047 0.000 2.104 76 N HA -0.103 4.635 4.740 -0.004 0.000 0.190 76 N C 1.719 177.214 175.510 -0.025 0.000 1.024 76 N CA 1.783 54.819 53.050 -0.023 0.000 0.853 76 N CB -0.373 38.100 38.487 -0.025 0.000 1.008 76 N HN 0.424 nan 8.380 nan 0.000 0.424 77 T N 1.375 115.863 114.554 -0.111 0.000 2.708 77 T HA -0.104 4.244 4.350 -0.004 0.000 0.266 77 T C 1.940 176.595 174.700 -0.075 0.000 1.037 77 T CA 0.875 62.919 62.100 -0.094 0.000 1.146 77 T CB -0.200 68.585 68.868 -0.139 0.000 0.865 77 T HN 0.079 nan 8.240 nan 0.000 0.435 78 I N 1.273 121.804 120.570 -0.065 0.000 2.179 78 I HA -0.139 4.029 4.170 -0.004 0.000 0.242 78 I C 2.660 178.764 176.117 -0.022 0.000 1.088 78 I CA 1.276 62.538 61.300 -0.064 0.000 1.357 78 I CB -0.623 37.343 38.000 -0.056 0.000 1.051 78 I HN 0.153 nan 8.210 nan 0.000 0.409 79 Q N 0.020 119.827 119.800 0.012 0.000 2.077 79 Q HA -0.193 4.145 4.340 -0.004 0.000 0.206 79 Q C 2.429 178.470 176.000 0.069 0.000 0.989 79 Q CA 2.050 57.883 55.803 0.051 0.000 0.853 79 Q CB -0.751 28.023 28.738 0.060 0.000 0.907 79 Q HN 0.482 nan 8.270 nan 0.000 0.418 80 S N 1.068 116.804 115.700 0.060 0.000 2.354 80 S HA -0.169 4.299 4.470 -0.004 0.000 0.219 80 S C 1.962 176.620 174.600 0.098 0.000 1.035 80 S CA 1.270 59.524 58.200 0.089 0.000 1.037 80 S CB -0.406 62.824 63.200 0.050 0.000 0.956 80 S HN 0.281 nan 8.310 nan 0.000 0.428 81 I N 1.761 122.345 120.570 0.024 0.000 2.286 81 I HA -0.112 4.056 4.170 -0.004 0.000 0.248 81 I C 1.874 178.036 176.117 0.076 0.000 1.115 81 I CA 1.115 62.446 61.300 0.052 0.000 1.392 81 I CB -0.360 37.627 38.000 -0.023 0.000 1.065 81 I HN 0.282 nan 8.210 nan 0.000 0.418 82 I N 0.152 120.742 120.570 0.033 0.000 2.252 82 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 82 I C 2.538 178.734 176.117 0.130 0.000 1.102 82 I CA 1.246 62.585 61.300 0.065 0.000 1.385 82 I CB -0.596 37.447 38.000 0.071 0.000 1.064 82 I HN 0.269 nan 8.210 nan 0.000 0.414 83 A N 0.954 123.852 122.820 0.130 0.000 1.978 83 A HA -0.174 4.144 4.320 -0.004 0.000 0.220 83 A C 2.234 179.876 177.584 0.097 0.000 1.170 83 A CA 1.490 53.609 52.037 0.138 0.000 0.636 83 A CB -0.734 18.381 19.000 0.193 0.000 0.810 83 A HN 0.429 nan 8.150 nan 0.000 0.448 84 I N -0.748 119.924 120.570 0.171 0.000 2.406 84 I HA -0.159 4.009 4.170 -0.004 0.000 0.249 84 I C 2.167 178.314 176.117 0.050 0.000 1.122 84 I CA 0.881 62.280 61.300 0.164 0.000 1.431 84 I CB -0.275 37.947 38.000 0.370 0.000 1.087 84 I HN 0.267 nan 8.210 nan 0.000 0.424 85 I N 0.548 121.185 120.570 0.113 0.000 2.315 85 I HA -0.264 3.904 4.170 -0.004 0.000 0.248 85 I C 2.811 178.949 176.117 0.035 0.000 1.117 85 I CA 1.108 62.480 61.300 0.119 0.000 1.404 85 I CB -0.368 37.771 38.000 0.232 0.000 1.071 85 I HN 0.207 nan 8.210 nan 0.000 0.419 86 R N 1.319 121.834 120.500 0.026 0.000 2.070 86 R HA -0.193 4.144 4.340 -0.004 0.000 0.233 86 R C 2.393 178.614 176.300 -0.131 0.000 1.137 86 R CA 1.757 57.845 56.100 -0.019 0.000 0.945 86 R CB -0.307 29.993 30.300 -0.001 0.000 0.845 86 R HN 0.333 nan 8.270 nan 0.000 0.430 87 A N 0.884 123.530 122.820 -0.290 0.000 1.978 87 A HA -0.188 4.130 4.320 -0.004 0.000 0.220 87 A C 2.170 179.602 177.584 -0.253 0.000 1.170 87 A CA 1.676 53.446 52.037 -0.445 0.000 0.636 87 A CB -0.470 17.819 19.000 -1.185 0.000 0.810 87 A HN 0.398 nan 8.150 nan 0.000 0.448 88 M N -0.834 118.648 119.600 -0.196 0.000 2.358 88 M HA -0.092 4.386 4.480 -0.004 0.000 0.264 88 M C 2.077 178.278 176.300 -0.166 0.000 1.064 88 M CA 1.168 56.359 55.300 -0.181 0.000 1.093 88 M CB -0.268 32.177 32.600 -0.259 0.000 1.401 88 M HN 0.530 nan 8.290 nan 0.000 0.440 89 G N -0.143 108.579 108.800 -0.131 0.000 2.459 89 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.213 89 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.213 89 G C 1.670 176.526 174.900 -0.074 0.000 1.155 89 G CA -0.061 44.982 45.100 -0.095 0.000 0.811 89 G HN 0.335 nan 8.290 nan 0.000 0.534 90 R N -0.065 120.388 120.500 -0.077 0.000 2.119 90 R HA 0.190 4.528 4.340 -0.004 0.000 0.222 90 R C 2.077 178.352 176.300 -0.043 0.000 1.088 90 R CA 0.510 56.578 56.100 -0.053 0.000 0.984 90 R CB -0.254 30.016 30.300 -0.050 0.000 0.884 90 R HN 0.314 nan 8.270 nan 0.000 0.447 91 L N 0.927 122.116 121.223 -0.055 0.000 2.591 91 L HA 0.125 4.463 4.340 -0.004 0.000 0.228 91 L C -0.213 176.634 176.870 -0.038 0.000 1.133 91 L CA -0.076 54.746 54.840 -0.031 0.000 0.880 91 L CB -0.122 41.926 42.059 -0.017 0.000 1.033 91 L HN 0.019 nan 8.230 nan 0.000 0.450 92 K N 1.727 122.093 120.400 -0.056 0.000 4.361 92 K HA -0.123 4.195 4.320 -0.004 0.000 0.294 92 K C -0.689 175.871 176.600 -0.066 0.000 0.970 92 K CA 0.830 57.081 56.287 -0.059 0.000 0.913 92 K CB -1.557 30.920 32.500 -0.037 0.000 1.583 92 K HN 0.337 nan 8.250 nan 0.000 0.438 93 I N 2.420 122.928 120.570 -0.103 0.000 2.439 93 I HA 0.161 4.328 4.170 -0.004 0.000 0.285 93 I C 0.433 176.439 176.117 -0.186 0.000 1.021 93 I CA -0.781 60.455 61.300 -0.108 0.000 1.091 93 I CB 1.614 39.561 38.000 -0.089 0.000 1.242 93 I HN 0.119 nan 8.210 nan 0.000 0.439 94 D N 5.610 125.929 120.400 -0.134 0.000 2.313 94 D HA 0.246 4.884 4.640 -0.004 0.000 0.247 94 D C -0.238 175.983 176.300 -0.131 0.000 1.094 94 D CA -0.043 53.867 54.000 -0.149 0.000 0.925 94 D CB 1.157 41.934 40.800 -0.039 0.000 1.188 94 D HN 0.052 nan 8.370 nan 0.000 0.430 95 F N 0.428 120.386 119.950 0.014 0.000 2.496 95 F HA 0.169 4.694 4.527 -0.003 0.000 0.344 95 F C 1.898 177.700 175.800 0.005 0.000 1.155 95 F CA -0.090 57.917 58.000 0.012 0.000 1.302 95 F CB 0.458 39.468 39.000 0.015 0.000 1.159 95 F HN 0.401 nan 8.300 nan 0.000 0.595 96 G N 0.708 109.630 108.800 0.204 0.000 2.402 96 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.216 96 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.216 96 G C -0.057 174.896 174.900 0.088 0.000 1.162 96 G CA 0.428 45.589 45.100 0.102 0.000 0.777 96 G HN 0.567 nan 8.290 nan 0.000 0.539 97 D N 0.352 120.806 120.400 0.090 0.000 2.414 97 D HA 0.461 5.099 4.640 -0.004 0.000 0.232 97 D C 1.025 177.357 176.300 0.054 0.000 1.070 97 D CA -0.091 53.937 54.000 0.046 0.000 0.839 97 D CB 1.761 42.565 40.800 0.006 0.000 1.079 97 D HN 0.087 nan 8.370 nan 0.000 0.521 98 A N 2.316 125.176 122.820 0.066 0.000 2.139 98 A HA -0.169 4.149 4.320 -0.004 0.000 0.221 98 A C 2.089 179.672 177.584 -0.002 0.000 1.159 98 A CA 1.813 53.894 52.037 0.074 0.000 0.662 98 A CB -0.257 18.781 19.000 0.064 0.000 0.796 98 A HN 0.637 nan 8.150 nan 0.000 0.463 99 A N -0.155 122.647 122.820 -0.029 0.000 2.024 99 A HA -0.193 4.124 4.320 -0.004 0.000 0.220 99 A C 2.103 179.606 177.584 -0.135 0.000 1.164 99 A CA 1.439 53.439 52.037 -0.062 0.000 0.643 99 A CB -0.410 18.560 19.000 -0.051 0.000 0.806 99 A HN 0.463 nan 8.150 nan 0.000 0.451 100 R N -0.377 119.983 120.500 -0.233 0.000 2.189 100 R HA 0.010 4.348 4.340 -0.004 0.000 0.223 100 R C 2.269 178.218 176.300 -0.585 0.000 1.092 100 R CA 1.054 56.870 56.100 -0.475 0.000 0.989 100 R CB -1.085 28.759 30.300 -0.759 0.000 0.876 100 R HN 0.547 nan 8.270 nan 0.000 0.457 101 A N 1.614 124.223 122.820 -0.353 0.000 1.948 101 A HA -0.225 4.093 4.320 -0.004 0.000 0.220 101 A C 1.473 179.007 177.584 -0.083 0.000 1.177 101 A CA 2.124 54.086 52.037 -0.126 0.000 0.636 101 A CB -0.391 18.636 19.000 0.044 0.000 0.815 101 A HN 0.217 nan 8.150 nan 0.000 0.449 102 D N -0.474 119.872 120.400 -0.091 0.000 2.194 102 D HA -0.043 4.595 4.640 -0.004 0.000 0.204 102 D C 1.369 177.626 176.300 -0.072 0.000 0.964 102 D CA 0.941 54.909 54.000 -0.052 0.000 0.846 102 D CB -0.150 40.625 40.800 -0.042 0.000 0.962 102 D HN 0.347 nan 8.370 nan 0.000 0.490 103 D N 0.286 120.606 120.400 -0.133 0.000 2.144 103 D HA -0.093 4.544 4.640 -0.004 0.000 0.199 103 D C 2.045 178.273 176.300 -0.120 0.000 0.984 103 D CA 0.997 54.919 54.000 -0.131 0.000 0.834 103 D CB -0.179 40.519 40.800 -0.169 0.000 0.955 103 D HN 0.152 nan 8.370 nan 0.000 0.465 104 A N 1.141 123.876 122.820 -0.142 0.000 1.858 104 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 104 A C 2.221 179.869 177.584 0.106 0.000 1.190 104 A CA 1.366 53.391 52.037 -0.020 0.000 0.617 104 A CB -0.500 18.555 19.000 0.092 0.000 0.827 104 A HN 0.109 nan 8.150 nan 0.000 0.443 105 R N -1.138 119.432 120.500 0.116 0.000 2.091 105 R HA -0.140 4.198 4.340 -0.004 0.000 0.238 105 R C 2.451 178.827 176.300 0.126 0.000 1.136 105 R CA 1.502 57.701 56.100 0.165 0.000 0.959 105 R CB -0.228 30.126 30.300 0.090 0.000 0.856 105 R HN 0.494 nan 8.270 nan 0.000 0.437 106 Q N 0.428 120.249 119.800 0.035 0.000 2.167 106 Q HA -0.114 4.224 4.340 -0.004 0.000 0.202 106 Q C 2.090 178.071 176.000 -0.032 0.000 0.970 106 Q CA 0.840 56.645 55.803 0.003 0.000 0.855 106 Q CB -0.189 28.532 28.738 -0.028 0.000 0.911 106 Q HN 0.205 nan 8.270 nan 0.000 0.438 107 L N -0.002 121.162 121.223 -0.098 0.000 2.013 107 L HA -0.178 4.160 4.340 -0.004 0.000 0.212 107 L C 1.855 178.560 176.870 -0.275 0.000 1.073 107 L CA 1.867 56.562 54.840 -0.243 0.000 0.753 107 L CB -0.847 40.966 42.059 -0.411 0.000 0.890 107 L HN 0.065 nan 8.230 nan 0.000 0.432 108 F N -1.531 118.421 119.950 0.003 0.000 2.325 108 F HA -0.074 4.451 4.527 -0.004 0.000 0.299 108 F C 2.296 178.095 175.800 -0.001 0.000 1.090 108 F CA 1.040 59.044 58.000 0.006 0.000 1.392 108 F CB -0.840 38.168 39.000 0.014 0.000 1.053 108 F HN -0.092 nan 8.300 nan 0.000 0.521 109 V N 0.079 120.075 119.914 0.137 0.000 2.379 109 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 109 V C 2.104 178.217 176.094 0.032 0.000 1.044 109 V CA 1.584 63.929 62.300 0.076 0.000 1.036 109 V CB -0.527 31.325 31.823 0.048 0.000 0.664 109 V HN 0.295 nan 8.190 nan 0.000 0.453 110 L N -0.186 121.037 121.223 -0.001 0.000 2.416 110 L HA 0.184 4.522 4.340 -0.004 0.000 0.216 110 L C 2.658 179.509 176.870 -0.031 0.000 1.098 110 L CA 0.754 55.578 54.840 -0.026 0.000 0.840 110 L CB -0.848 41.181 42.059 -0.050 0.000 0.981 110 L HN 0.264 nan 8.230 nan 0.000 0.462 111 A N 1.492 124.289 122.820 -0.038 0.000 1.915 111 A HA -0.283 4.034 4.320 -0.004 0.000 0.220 111 A C 2.452 180.036 177.584 -0.000 0.000 1.198 111 A CA 2.301 54.312 52.037 -0.043 0.000 0.647 111 A CB -1.555 17.420 19.000 -0.041 0.000 0.825 111 A HN 0.445 nan 8.150 nan 0.000 0.456 112 G N -0.692 108.125 108.800 0.029 0.000 2.597 112 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.222 112 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.222 112 G C 1.755 176.688 174.900 0.054 0.000 1.135 112 G CA 2.161 47.287 45.100 0.043 0.000 0.759 112 G HN 1.087 nan 8.290 nan 0.000 0.595 113 A N 1.234 124.079 122.820 0.041 0.000 1.865 113 A HA 0.186 4.503 4.320 -0.004 0.000 0.217 113 A C 2.930 180.601 177.584 0.145 0.000 1.191 113 A CA 2.731 54.823 52.037 0.091 0.000 0.623 113 A CB -1.155 17.869 19.000 0.039 0.000 0.826 113 A HN 1.157 nan 8.150 nan 0.000 0.444 114 A N 0.084 122.930 122.820 0.043 0.000 1.896 114 A HA -0.315 4.002 4.320 -0.004 0.000 0.220 114 A C 1.821 179.483 177.584 0.130 0.000 1.206 114 A CA 2.147 54.199 52.037 0.025 0.000 0.647 114 A CB -0.927 18.040 19.000 -0.055 0.000 0.828 114 A HN 0.686 nan 8.150 nan 0.000 0.455 115 E N -0.469 119.788 120.200 0.095 0.000 2.267 115 E HA -0.161 4.186 4.350 -0.004 0.000 0.197 115 E C 0.965 177.628 176.600 0.106 0.000 0.998 115 E CA 1.046 57.500 56.400 0.089 0.000 0.830 115 E CB -0.042 29.699 29.700 0.069 0.000 0.751 115 E HN 0.569 nan 8.360 nan 0.000 0.491 116 E N -0.627 119.678 120.200 0.174 0.000 2.465 116 E HA 0.103 4.450 4.350 -0.004 0.000 0.195 116 E C 0.889 177.555 176.600 0.110 0.000 1.028 116 E CA 0.362 56.893 56.400 0.220 0.000 0.899 116 E CB 0.968 30.885 29.700 0.362 0.000 1.032 116 E HN 0.326 nan 8.360 nan 0.000 0.468 117 G N 1.059 109.901 108.800 0.071 0.000 2.132 117 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.234 117 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.234 117 G C -0.153 174.647 174.900 -0.167 0.000 0.989 117 G CA -0.103 44.939 45.100 -0.096 0.000 0.676 117 G HN 0.171 nan 8.290 nan 0.000 0.522 118 F N -1.042 119.036 119.950 0.213 0.000 2.546 118 F HA 0.816 5.341 4.527 -0.004 0.000 0.320 118 F C 0.272 175.993 175.800 -0.133 0.000 1.076 118 F CA -1.313 56.750 58.000 0.105 0.000 0.928 118 F CB 2.253 41.278 39.000 0.042 0.000 1.189 118 F HN 0.013 nan 8.300 nan 0.000 0.465 119 M N 3.258 122.821 119.600 -0.061 0.000 2.007 119 M HA 0.306 4.784 4.480 -0.004 0.000 0.285 119 M C -0.325 175.899 176.300 -0.126 0.000 0.893 119 M CA -0.389 54.721 55.300 -0.317 0.000 0.925 119 M CB 0.819 32.950 32.600 -0.782 0.000 1.568 119 M HN 0.702 nan 8.290 nan 0.000 0.414 120 T N 1.295 115.802 114.554 -0.078 0.000 2.855 120 T HA 0.423 4.770 4.350 -0.004 0.000 0.314 120 T C 1.213 175.870 174.700 -0.071 0.000 1.077 120 T CA 0.032 62.101 62.100 -0.051 0.000 1.095 120 T CB 0.965 69.803 68.868 -0.050 0.000 0.987 120 T HN 0.743 nan 8.240 nan 0.000 0.546 121 A N 0.208 122.999 122.820 -0.048 0.000 2.015 121 A HA -0.012 4.306 4.320 -0.004 0.000 0.219 121 A C 2.320 179.870 177.584 -0.057 0.000 1.163 121 A CA 1.503 53.510 52.037 -0.050 0.000 0.646 121 A CB -0.923 18.058 19.000 -0.032 0.000 0.806 121 A HN 1.031 nan 8.150 nan 0.000 0.448 122 E N -0.467 119.700 120.200 -0.055 0.000 2.047 122 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 122 E C 1.921 178.479 176.600 -0.070 0.000 0.987 122 E CA 1.277 57.645 56.400 -0.055 0.000 0.799 122 E CB -0.181 29.491 29.700 -0.048 0.000 0.752 122 E HN 0.439 nan 8.360 nan 0.000 0.449 123 L N 1.239 122.411 121.223 -0.085 0.000 2.012 123 L HA -0.163 4.174 4.340 -0.004 0.000 0.210 123 L C 2.294 179.095 176.870 -0.115 0.000 1.073 123 L CA 2.368 57.144 54.840 -0.107 0.000 0.748 123 L CB -1.056 40.925 42.059 -0.130 0.000 0.891 123 L HN 0.166 nan 8.230 nan 0.000 0.431 124 A N -0.373 122.374 122.820 -0.122 0.000 1.884 124 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 124 A C 2.387 179.922 177.584 -0.082 0.000 1.197 124 A CA 2.161 54.128 52.037 -0.117 0.000 0.637 124 A CB -1.754 17.180 19.000 -0.110 0.000 0.827 124 A HN 0.573 nan 8.150 nan 0.000 0.450 125 G N -0.908 107.852 108.800 -0.067 0.000 2.440 125 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.218 125 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.218 125 G C 1.533 176.401 174.900 -0.052 0.000 1.154 125 G CA 1.277 46.346 45.100 -0.051 0.000 0.767 125 G HN 0.356 nan 8.290 nan 0.000 0.552 126 V N 1.204 121.078 119.914 -0.066 0.000 2.295 126 V HA -0.175 3.943 4.120 -0.004 0.000 0.246 126 V C 2.812 178.867 176.094 -0.066 0.000 1.049 126 V CA 1.747 64.002 62.300 -0.074 0.000 1.024 126 V CB -0.388 31.381 31.823 -0.089 0.000 0.648 126 V HN 0.411 nan 8.190 nan 0.000 0.447 127 I N -0.270 120.257 120.570 -0.072 0.000 2.286 127 I HA -0.261 3.906 4.170 -0.004 0.000 0.248 127 I C 2.546 178.673 176.117 0.017 0.000 1.115 127 I CA 1.786 63.055 61.300 -0.052 0.000 1.392 127 I CB -0.428 37.512 38.000 -0.100 0.000 1.065 127 I HN 0.284 nan 8.210 nan 0.000 0.418 128 K N 1.229 121.633 120.400 0.007 0.000 2.026 128 K HA -0.167 4.151 4.320 -0.004 0.000 0.208 128 K C 2.364 179.013 176.600 0.082 0.000 1.048 128 K CA 1.343 57.668 56.287 0.064 0.000 0.929 128 K CB -0.009 32.502 32.500 0.019 0.000 0.713 128 K HN 0.159 nan 8.250 nan 0.000 0.439 129 R N 0.395 120.907 120.500 0.020 0.000 2.081 129 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 129 R C 2.438 178.740 176.300 0.004 0.000 1.131 129 R CA 1.512 57.609 56.100 -0.005 0.000 0.960 129 R CB -0.369 29.907 30.300 -0.041 0.000 0.856 129 R HN 0.247 nan 8.270 nan 0.000 0.436 130 L N -0.583 120.648 121.223 0.014 0.000 2.046 130 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 130 L C 2.461 179.425 176.870 0.156 0.000 1.077 130 L CA 1.266 56.130 54.840 0.040 0.000 0.747 130 L CB -0.590 41.490 42.059 0.035 0.000 0.896 130 L HN 0.484 nan 8.230 nan 0.000 0.432 131 W N 1.770 123.046 121.300 -0.041 0.000 2.350 131 W HA -0.215 4.443 4.660 -0.003 0.000 0.289 131 W C 1.993 178.478 176.519 -0.057 0.000 1.215 131 W CA 1.189 58.501 57.345 -0.055 0.000 1.236 131 W CB 0.117 29.528 29.460 -0.083 0.000 1.130 131 W HN 0.126 nan 8.180 nan 0.000 0.541 132 K N 0.083 120.426 120.400 -0.094 0.000 2.418 132 K HA -0.071 4.247 4.320 -0.004 0.000 0.195 132 K C 0.058 176.563 176.600 -0.158 0.000 1.035 132 K CA 0.231 56.391 56.287 -0.211 0.000 1.003 132 K CB -0.284 32.159 32.500 -0.094 0.000 0.793 132 K HN -0.011 nan 8.250 nan 0.000 0.494 133 D N 0.699 121.052 120.400 -0.078 0.000 2.424 133 D HA -0.056 4.582 4.640 -0.004 0.000 0.244 133 D C 1.208 177.489 176.300 -0.031 0.000 1.134 133 D CA 0.033 54.023 54.000 -0.017 0.000 0.881 133 D CB 1.094 41.938 40.800 0.075 0.000 1.191 133 D HN 0.033 nan 8.370 nan 0.000 0.445 134 S N 2.278 117.969 115.700 -0.016 0.000 2.383 134 S HA -0.150 4.318 4.470 -0.004 0.000 0.229 134 S C 2.060 176.668 174.600 0.014 0.000 1.030 134 S CA 1.118 59.306 58.200 -0.020 0.000 1.002 134 S CB -0.696 62.500 63.200 -0.007 0.000 0.829 134 S HN 0.592 nan 8.310 nan 0.000 0.467 135 G N 1.356 110.196 108.800 0.066 0.000 2.433 135 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.216 135 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.216 135 G C 1.488 176.429 174.900 0.069 0.000 1.186 135 G CA 1.019 46.157 45.100 0.064 0.000 0.779 135 G HN 0.493 nan 8.290 nan 0.000 0.543 136 V N 0.657 120.652 119.914 0.135 0.000 2.287 136 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 136 V C 3.029 179.183 176.094 0.100 0.000 1.053 136 V CA 2.018 64.411 62.300 0.157 0.000 1.027 136 V CB -0.502 31.444 31.823 0.204 0.000 0.646 136 V HN 0.308 nan 8.190 nan 0.000 0.447 137 Q N -0.207 119.574 119.800 -0.032 0.000 2.096 137 Q HA -0.175 4.163 4.340 -0.004 0.000 0.204 137 Q C 2.455 178.507 176.000 0.086 0.000 0.982 137 Q CA 2.015 57.776 55.803 -0.071 0.000 0.850 137 Q CB -0.696 27.933 28.738 -0.183 0.000 0.901 137 Q HN 0.673 nan 8.270 nan 0.000 0.422 138 A N 0.171 123.028 122.820 0.061 0.000 1.933 138 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 138 A C 2.450 180.102 177.584 0.114 0.000 1.175 138 A CA 1.486 53.565 52.037 0.070 0.000 0.628 138 A CB -1.065 17.957 19.000 0.037 0.000 0.814 138 A HN 0.519 nan 8.150 nan 0.000 0.444 139 C N -1.653 117.730 119.300 0.138 0.000 2.446 139 C HA 0.016 4.473 4.460 -0.004 0.000 0.279 139 C C 2.347 177.534 174.990 0.328 0.000 1.366 139 C CA 0.857 59.987 59.018 0.187 0.000 1.763 139 C CB -1.690 26.122 27.740 0.121 0.000 1.929 139 C HN 0.625 nan 8.230 nan 0.000 0.509 140 F N 2.513 122.567 119.950 0.174 0.000 2.146 140 F HA 0.014 4.539 4.527 -0.003 0.000 0.298 140 F C 1.963 177.841 175.800 0.131 0.000 1.096 140 F CA 1.789 59.918 58.000 0.214 0.000 1.275 140 F CB -0.540 38.564 39.000 0.173 0.000 1.008 140 F HN 0.204 nan 8.300 nan 0.000 0.480 141 N N 0.702 119.458 118.700 0.094 0.000 2.571 141 N HA -0.039 4.699 4.740 -0.004 0.000 0.189 141 N C 0.783 176.250 175.510 -0.073 0.000 1.154 141 N CA 0.595 53.621 53.050 -0.041 0.000 0.907 141 N CB -0.253 38.266 38.487 0.054 0.000 0.977 141 N HN 0.446 nan 8.380 nan 0.000 0.449 142 R N -0.350 120.134 120.500 -0.027 0.000 2.577 142 R HA 0.141 4.479 4.340 -0.004 0.000 0.344 142 R C 1.478 177.722 176.300 -0.093 0.000 1.037 142 R CA 0.008 56.102 56.100 -0.010 0.000 1.102 142 R CB 0.311 30.662 30.300 0.085 0.000 1.313 142 R HN 0.135 nan 8.270 nan 0.000 0.561 143 S N 1.674 117.183 115.700 -0.319 0.000 2.423 143 S HA -0.293 4.174 4.470 -0.004 0.000 0.238 143 S C 1.926 176.085 174.600 -0.734 0.000 1.028 143 S CA 1.411 59.092 58.200 -0.866 0.000 1.000 143 S CB -0.326 62.439 63.200 -0.724 0.000 0.797 143 S HN 0.496 nan 8.310 nan 0.000 0.487 144 R N 1.576 121.848 120.500 -0.380 0.000 2.249 144 R HA 0.004 4.341 4.340 -0.004 0.000 0.230 144 R C 1.520 177.709 176.300 -0.184 0.000 1.121 144 R CA 1.550 57.492 56.100 -0.262 0.000 0.997 144 R CB -0.673 29.512 30.300 -0.191 0.000 0.867 144 R HN 0.520 nan 8.270 nan 0.000 0.465 145 E N 0.055 120.175 120.200 -0.134 0.000 2.502 145 E HA -0.016 4.331 4.350 -0.004 0.000 0.194 145 E C -0.438 176.262 176.600 0.167 0.000 1.062 145 E CA 0.472 56.898 56.400 0.042 0.000 0.867 145 E CB 0.080 29.860 29.700 0.133 0.000 0.888 145 E HN 0.556 nan 8.360 nan 0.000 0.510 146 Y N -2.854 117.439 120.300 -0.013 0.000 3.050 146 Y HA 0.413 4.961 4.550 -0.004 0.000 0.281 146 Y C -1.209 174.693 175.900 0.004 0.000 1.866 146 Y CA -1.426 56.676 58.100 0.003 0.000 1.068 146 Y CB 0.631 39.101 38.460 0.017 0.000 2.212 146 Y HN -0.401 nan 8.280 nan 0.000 0.410 147 Q N 1.682 121.614 119.800 0.219 0.000 2.341 147 Q HA 0.578 4.916 4.340 -0.004 0.000 0.268 147 Q C -1.864 174.225 176.000 0.149 0.000 1.013 147 Q CA -0.442 55.415 55.803 0.089 0.000 0.798 147 Q CB 2.338 31.140 28.738 0.107 0.000 1.253 147 Q HN 0.716 nan 8.270 nan 0.000 0.457 148 L N 2.694 123.918 121.223 0.003 0.000 2.422 148 L HA 0.452 4.789 4.340 -0.004 0.000 0.264 148 L C -0.918 175.980 176.870 0.046 0.000 0.984 148 L CA -0.389 54.498 54.840 0.077 0.000 0.819 148 L CB 1.891 43.980 42.059 0.050 0.000 1.330 148 L HN 0.417 nan 8.230 nan 0.000 0.410 149 N N 3.651 122.409 118.700 0.095 0.000 2.468 149 N HA 0.026 4.764 4.740 -0.004 0.000 0.265 149 N C 0.090 175.649 175.510 0.083 0.000 1.199 149 N CA -0.109 52.991 53.050 0.084 0.000 0.928 149 N CB 0.931 39.484 38.487 0.110 0.000 1.059 149 N HN 0.650 nan 8.380 nan 0.000 0.467 150 D N 1.202 121.629 120.400 0.045 0.000 2.172 150 D HA -0.132 4.505 4.640 -0.004 0.000 0.196 150 D C 0.550 176.883 176.300 0.056 0.000 0.999 150 D CA 1.482 55.505 54.000 0.038 0.000 0.856 150 D CB 0.086 40.891 40.800 0.009 0.000 0.934 150 D HN 0.403 nan 8.370 nan 0.000 0.453 151 S N 0.215 115.936 115.700 0.035 0.000 2.754 151 S HA 0.216 4.683 4.470 -0.004 0.000 0.223 151 S C 1.720 176.372 174.600 0.086 0.000 0.951 151 S CA 0.126 58.311 58.200 -0.024 0.000 0.954 151 S CB 0.413 63.531 63.200 -0.137 0.000 0.780 151 S HN 0.300 nan 8.310 nan 0.000 0.509 152 A N 2.281 125.192 122.820 0.152 0.000 1.851 152 A HA -0.000 4.317 4.320 -0.004 0.000 0.216 152 A C 2.392 179.966 177.584 -0.016 0.000 1.195 152 A CA 1.706 53.824 52.037 0.135 0.000 0.622 152 A CB -1.266 17.887 19.000 0.255 0.000 0.831 152 A HN 0.562 nan 8.150 nan 0.000 0.444 153 A N -1.633 121.258 122.820 0.118 0.000 1.908 153 A HA -0.152 4.165 4.320 -0.004 0.000 0.218 153 A C 2.144 179.731 177.584 0.005 0.000 1.181 153 A CA 1.797 53.864 52.037 0.051 0.000 0.627 153 A CB -0.989 18.216 19.000 0.343 0.000 0.818 153 A HN 0.814 nan 8.150 nan 0.000 0.445 154 Y N -0.778 119.459 120.300 -0.106 0.000 2.102 154 Y HA -0.348 4.201 4.550 -0.003 0.000 0.280 154 Y C 2.163 177.930 175.900 -0.221 0.000 1.178 154 Y CA 2.450 60.427 58.100 -0.206 0.000 1.146 154 Y CB -0.393 37.842 38.460 -0.376 0.000 0.968 154 Y HN 0.392 nan 8.280 nan 0.000 0.504 155 Y N -0.547 119.789 120.300 0.060 0.000 2.206 155 Y HA -0.113 4.434 4.550 -0.004 0.000 0.292 155 Y C 2.417 178.162 175.900 -0.259 0.000 1.123 155 Y CA 1.213 59.268 58.100 -0.076 0.000 1.142 155 Y CB -0.877 37.592 38.460 0.014 0.000 1.006 155 Y HN 0.058 nan 8.280 nan 0.000 0.518 156 L N 0.099 121.165 121.223 -0.261 0.000 2.127 156 L HA -0.270 4.067 4.340 -0.004 0.000 0.211 156 L C 1.486 178.116 176.870 -0.399 0.000 1.089 156 L CA 1.328 55.787 54.840 -0.636 0.000 0.757 156 L CB -0.478 40.580 42.059 -1.668 0.000 0.899 156 L HN 0.296 nan 8.230 nan 0.000 0.434 157 N N -0.529 118.056 118.700 -0.191 0.000 2.461 157 N HA -0.076 4.662 4.740 -0.004 0.000 0.188 157 N C 0.156 175.614 175.510 -0.086 0.000 1.134 157 N CA 0.763 53.816 53.050 0.005 0.000 0.878 157 N CB 0.095 38.613 38.487 0.050 0.000 0.972 157 N HN 0.262 nan 8.380 nan 0.000 0.456 158 D N -0.340 119.967 120.400 -0.155 0.000 2.696 158 D HA 0.117 4.755 4.640 -0.004 0.000 0.269 158 D C 1.231 177.461 176.300 -0.117 0.000 1.319 158 D CA -0.282 53.624 54.000 -0.157 0.000 0.826 158 D CB 0.371 41.010 40.800 -0.268 0.000 1.086 158 D HN -0.095 nan 8.370 nan 0.000 0.481 159 L N 0.643 121.803 121.223 -0.105 0.000 2.046 159 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 159 L C 1.369 178.174 176.870 -0.108 0.000 1.077 159 L CA 1.894 56.665 54.840 -0.114 0.000 0.747 159 L CB -0.215 41.784 42.059 -0.099 0.000 0.896 159 L HN 0.039 nan 8.230 nan 0.000 0.432 160 D N -1.075 119.281 120.400 -0.074 0.000 2.182 160 D HA -0.216 4.422 4.640 -0.004 0.000 0.201 160 D C 2.287 178.553 176.300 -0.058 0.000 0.986 160 D CA 1.046 55.012 54.000 -0.057 0.000 0.847 160 D CB -0.019 40.761 40.800 -0.035 0.000 0.942 160 D HN 0.360 nan 8.370 nan 0.000 0.467 161 R N 0.798 121.257 120.500 -0.068 0.000 2.055 161 R HA -0.005 4.333 4.340 -0.004 0.000 0.226 161 R C 2.464 178.688 176.300 -0.126 0.000 1.135 161 R CA 0.735 56.811 56.100 -0.039 0.000 0.959 161 R CB -0.191 30.102 30.300 -0.012 0.000 0.854 161 R HN 0.225 nan 8.270 nan 0.000 0.431 162 I N -1.683 118.688 120.570 -0.332 0.000 3.176 162 I HA 0.109 4.277 4.170 -0.004 0.000 0.275 162 I C 1.544 177.292 176.117 -0.616 0.000 1.298 162 I CA 1.135 61.837 61.300 -0.996 0.000 1.445 162 I CB -0.048 37.544 38.000 -0.679 0.000 1.075 162 I HN 0.077 nan 8.210 nan 0.000 0.482 163 A N 0.300 122.965 122.820 -0.258 0.000 2.348 163 A HA 0.216 4.534 4.320 -0.004 0.000 0.224 163 A C 1.033 178.598 177.584 -0.031 0.000 1.227 163 A CA -0.252 51.697 52.037 -0.147 0.000 0.885 163 A CB -0.184 18.727 19.000 -0.147 0.000 0.933 163 A HN 0.528 nan 8.150 nan 0.000 0.506 164 Q N 0.891 120.705 119.800 0.022 0.000 2.392 164 Q HA 0.225 4.563 4.340 -0.004 0.000 0.262 164 Q C -2.394 173.687 176.000 0.134 0.000 1.003 164 Q CA -1.663 54.187 55.803 0.078 0.000 0.888 164 Q CB -0.028 28.772 28.738 0.104 0.000 1.260 164 Q HN 0.176 nan 8.270 nan 0.000 0.435 165 P HA -0.059 nan 4.420 nan 0.000 0.268 165 P C -1.020 176.357 177.300 0.128 0.000 1.205 165 P CA 0.013 63.181 63.100 0.114 0.000 0.771 165 P CB 0.450 32.197 31.700 0.077 0.000 0.858 166 N N -0.154 118.626 118.700 0.134 0.000 2.708 166 N HA -0.251 4.486 4.740 -0.004 0.000 0.255 166 N C -0.689 174.888 175.510 0.112 0.000 1.046 166 N CA 0.582 53.688 53.050 0.093 0.000 0.715 166 N CB -2.101 36.421 38.487 0.059 0.000 0.895 166 N HN 0.524 nan 8.380 nan 0.000 0.545 167 Y N 0.661 120.988 120.300 0.044 0.000 2.304 167 Y HA 0.627 5.175 4.550 -0.003 0.000 0.328 167 Y C 0.090 175.980 175.900 -0.017 0.000 1.123 167 Y CA -0.697 57.423 58.100 0.034 0.000 1.218 167 Y CB 0.795 39.309 38.460 0.090 0.000 1.207 167 Y HN 0.211 nan 8.280 nan 0.000 0.495 168 I N 8.595 128.699 120.570 -0.776 0.000 2.439 168 I HA 0.315 4.483 4.170 -0.004 0.000 0.285 168 I C -2.390 173.232 176.117 -0.824 0.000 1.021 168 I CA -2.329 58.535 61.300 -0.727 0.000 1.091 168 I CB 1.838 39.659 38.000 -0.297 0.000 1.242 168 I HN 0.560 nan 8.210 nan 0.000 0.439 169 P HA -0.029 nan 4.420 nan 0.000 0.263 169 P C -0.080 177.124 177.300 -0.159 0.000 1.175 169 P CA 0.207 63.104 63.100 -0.338 0.000 0.761 169 P CB 0.373 31.957 31.700 -0.193 0.000 0.794 170 T N -0.144 114.395 114.554 -0.026 0.000 2.902 170 T HA 0.133 4.481 4.350 -0.004 0.000 0.280 170 T C 1.295 175.962 174.700 -0.055 0.000 0.992 170 T CA -0.596 61.494 62.100 -0.016 0.000 1.015 170 T CB 0.700 69.598 68.868 0.049 0.000 1.044 170 T HN 0.210 nan 8.240 nan 0.000 0.520 171 Q N 0.437 120.209 119.800 -0.048 0.000 2.118 171 Q HA -0.240 4.098 4.340 -0.004 0.000 0.211 171 Q C 2.153 178.082 176.000 -0.118 0.000 0.998 171 Q CA 2.202 57.962 55.803 -0.073 0.000 0.872 171 Q CB -0.810 27.913 28.738 -0.025 0.000 0.925 171 Q HN 0.883 nan 8.270 nan 0.000 0.414 172 Q N 0.965 120.730 119.800 -0.059 0.000 2.050 172 Q HA -0.145 4.193 4.340 -0.004 0.000 0.202 172 Q C 1.492 177.412 176.000 -0.133 0.000 0.980 172 Q CA 1.770 57.525 55.803 -0.080 0.000 0.840 172 Q CB -0.246 28.511 28.738 0.031 0.000 0.898 172 Q HN 0.327 nan 8.270 nan 0.000 0.424 173 D N -0.826 119.589 120.400 0.024 0.000 2.116 173 D HA -0.151 4.486 4.640 -0.004 0.000 0.193 173 D C 1.895 178.177 176.300 -0.030 0.000 0.998 173 D CA 1.625 55.710 54.000 0.143 0.000 0.836 173 D CB -0.242 40.742 40.800 0.307 0.000 0.951 173 D HN 0.196 nan 8.370 nan 0.000 0.449 174 V N 1.066 120.841 119.914 -0.231 0.000 2.407 174 V HA -0.205 3.913 4.120 -0.004 0.000 0.248 174 V C 2.650 178.455 176.094 -0.482 0.000 1.055 174 V CA 1.067 63.039 62.300 -0.546 0.000 1.049 174 V CB -0.462 30.768 31.823 -0.989 0.000 0.662 174 V HN 0.174 nan 8.190 nan 0.000 0.455 175 L N -0.606 120.399 121.223 -0.363 0.000 2.141 175 L HA -0.088 4.250 4.340 -0.004 0.000 0.209 175 L C 2.627 179.347 176.870 -0.249 0.000 1.094 175 L CA 1.181 55.850 54.840 -0.283 0.000 0.763 175 L CB -0.438 41.482 42.059 -0.232 0.000 0.908 175 L HN 0.204 nan 8.230 nan 0.000 0.437 176 R N -0.127 120.195 120.500 -0.295 0.000 2.275 176 R HA 0.034 4.371 4.340 -0.004 0.000 0.199 176 R C 0.854 177.111 176.300 -0.072 0.000 0.989 176 R CA 0.437 56.340 56.100 -0.329 0.000 1.016 176 R CB -0.844 28.972 30.300 -0.806 0.000 0.918 176 R HN 0.420 nan 8.270 nan 0.000 0.473 177 T N 0.073 114.637 114.554 0.016 0.000 2.903 177 T HA 0.131 4.479 4.350 -0.004 0.000 0.314 177 T C 0.405 175.145 174.700 0.066 0.000 1.078 177 T CA -0.396 61.770 62.100 0.110 0.000 1.114 177 T CB 1.503 70.428 68.868 0.096 0.000 0.987 177 T HN -0.096 nan 8.240 nan 0.000 0.548 178 R N 1.483 122.037 120.500 0.090 0.000 2.476 178 R HA 0.575 4.913 4.340 -0.004 0.000 0.305 178 R C -2.089 174.248 176.300 0.062 0.000 0.965 178 R CA -0.841 55.298 56.100 0.065 0.000 0.867 178 R CB 1.464 31.807 30.300 0.072 0.000 1.176 178 R HN 0.636 nan 8.270 nan 0.000 0.447 179 V N 4.922 124.869 119.914 0.055 0.000 2.610 179 V HA 0.257 4.375 4.120 -0.004 0.000 0.298 179 V C -0.058 176.065 176.094 0.048 0.000 1.067 179 V CA -1.055 61.276 62.300 0.050 0.000 0.894 179 V CB 1.998 33.853 31.823 0.053 0.000 1.015 179 V HN 0.642 nan 8.190 nan 0.000 0.432 180 K N 2.542 122.971 120.400 0.047 0.000 2.484 180 K HA 0.161 4.479 4.320 -0.004 0.000 0.280 180 K C -0.079 176.552 176.600 0.053 0.000 1.013 180 K CA 0.320 56.638 56.287 0.051 0.000 1.029 180 K CB 0.446 32.977 32.500 0.052 0.000 0.902 180 K HN 0.732 nan 8.250 nan 0.000 0.481 181 T N 3.775 118.365 114.554 0.059 0.000 2.733 181 T HA 0.179 4.526 4.350 -0.004 0.000 0.294 181 T C -0.672 174.075 174.700 0.079 0.000 0.956 181 T CA -0.557 61.581 62.100 0.063 0.000 0.987 181 T CB 0.845 69.749 68.868 0.060 0.000 0.920 181 T HN 0.690 nan 8.240 nan 0.000 0.470 182 T N 0.594 115.192 114.554 0.074 0.000 2.906 182 T HA 0.768 5.116 4.350 -0.004 0.000 0.302 182 T C 0.290 175.039 174.700 0.082 0.000 1.002 182 T CA -0.217 61.933 62.100 0.083 0.000 0.988 182 T CB 1.291 70.200 68.868 0.067 0.000 0.972 182 T HN 1.017 nan 8.240 nan 0.000 0.447 183 G N 2.611 111.474 108.800 0.105 0.000 2.384 183 G HA2 0.091 4.049 3.960 -0.004 0.000 0.204 183 G HA3 0.091 4.049 3.960 -0.004 0.000 0.204 183 G C -1.303 173.666 174.900 0.114 0.000 1.237 183 G CA -0.591 44.569 45.100 0.100 0.000 1.060 183 G HN 1.019 nan 8.290 nan 0.000 0.514 184 I N 0.573 121.206 120.570 0.105 0.000 2.410 184 I HA 0.499 4.667 4.170 -0.004 0.000 0.286 184 I C 0.077 176.259 176.117 0.109 0.000 1.009 184 I CA -1.011 60.371 61.300 0.135 0.000 1.111 184 I CB 1.798 39.904 38.000 0.177 0.000 1.262 184 I HN 0.362 nan 8.210 nan 0.000 0.443 185 V N 5.620 125.587 119.914 0.088 0.000 2.481 185 V HA 0.323 4.441 4.120 -0.004 0.000 0.286 185 V C -0.004 176.070 176.094 -0.033 0.000 1.042 185 V CA -0.464 61.854 62.300 0.029 0.000 0.928 185 V CB 1.756 33.592 31.823 0.022 0.000 0.986 185 V HN 0.727 nan 8.190 nan 0.000 0.462 186 E N 2.468 122.593 120.200 -0.125 0.000 2.191 186 E HA 0.531 4.879 4.350 -0.004 0.000 0.263 186 E C -1.046 175.374 176.600 -0.301 0.000 0.881 186 E CA -0.390 55.799 56.400 -0.352 0.000 0.757 186 E CB 1.554 31.031 29.700 -0.372 0.000 1.147 186 E HN 0.728 nan 8.360 nan 0.000 0.414 187 T N 3.363 117.768 114.554 -0.247 0.000 2.856 187 T HA 0.401 4.749 4.350 -0.004 0.000 0.283 187 T C -0.973 173.784 174.700 0.096 0.000 1.008 187 T CA -0.541 61.515 62.100 -0.072 0.000 0.997 187 T CB 0.945 69.838 68.868 0.041 0.000 0.992 187 T HN 0.422 nan 8.240 nan 0.000 0.454 188 H N 1.390 120.482 119.070 0.036 0.000 2.572 188 H HA 0.666 5.219 4.556 -0.004 0.000 0.359 188 H C -0.992 174.460 175.328 0.207 0.000 1.134 188 H CA -1.065 55.005 56.048 0.037 0.000 1.187 188 H CB 1.724 31.542 29.762 0.092 0.000 1.597 188 H HN 0.641 nan 8.280 nan 0.000 0.524 189 F N -1.176 118.905 119.950 0.217 0.000 2.725 189 F HA 0.381 4.906 4.527 -0.004 0.000 0.309 189 F C -1.648 174.278 175.800 0.210 0.000 1.132 189 F CA -0.883 57.216 58.000 0.164 0.000 0.957 189 F CB 1.118 40.173 39.000 0.092 0.000 1.286 189 F HN 0.245 nan 8.300 nan 0.000 0.440 190 T N 3.455 118.254 114.554 0.409 0.000 2.779 190 T HA 0.649 4.997 4.350 -0.004 0.000 0.280 190 T C -1.864 173.046 174.700 0.350 0.000 0.987 190 T CA -0.235 62.057 62.100 0.320 0.000 0.966 190 T CB 0.897 69.891 68.868 0.209 0.000 0.933 190 T HN 0.620 nan 8.240 nan 0.000 0.442 191 F N 2.904 122.917 119.950 0.105 0.000 2.581 191 F HA 0.444 4.969 4.527 -0.004 0.000 0.311 191 F C 0.079 175.921 175.800 0.069 0.000 1.113 191 F CA -1.659 56.277 58.000 -0.106 0.000 0.935 191 F CB 1.314 39.964 39.000 -0.584 0.000 1.232 191 F HN 0.588 nan 8.300 nan 0.000 0.445 192 K N 5.167 125.236 120.400 -0.552 0.000 3.156 192 K HA -0.267 4.051 4.320 -0.004 0.000 0.266 192 K C 0.053 176.539 176.600 -0.190 0.000 0.966 192 K CA 1.234 57.215 56.287 -0.510 0.000 0.719 192 K CB -0.942 31.052 32.500 -0.843 0.000 1.333 192 K HN 0.925 nan 8.250 nan 0.000 0.468 193 D N -1.777 118.582 120.400 -0.068 0.000 2.978 193 D HA -0.228 4.410 4.640 -0.004 0.000 0.205 193 D C -0.105 176.197 176.300 0.003 0.000 1.093 193 D CA 1.637 55.623 54.000 -0.024 0.000 1.006 193 D CB -0.485 40.285 40.800 -0.050 0.000 1.116 193 D HN 0.378 nan 8.370 nan 0.000 0.419 194 L N 0.499 121.750 121.223 0.047 0.000 2.325 194 L HA 0.305 4.643 4.340 -0.004 0.000 0.279 194 L C 0.644 177.584 176.870 0.117 0.000 1.054 194 L CA -0.641 54.208 54.840 0.016 0.000 0.804 194 L CB 1.297 43.308 42.059 -0.080 0.000 1.200 194 L HN 0.013 nan 8.230 nan 0.000 0.436 195 H N 2.862 121.858 119.070 -0.123 0.000 2.741 195 H HA 0.334 4.888 4.556 -0.004 0.000 0.282 195 H C -1.115 174.055 175.328 -0.264 0.000 1.122 195 H CA -0.597 55.371 56.048 -0.132 0.000 1.293 195 H CB 0.046 29.715 29.762 -0.155 0.000 1.415 195 H HN 0.168 nan 8.280 nan 0.000 0.472 196 F N 3.756 123.320 119.950 -0.644 0.000 2.396 196 F HA 0.325 4.850 4.527 -0.004 0.000 0.343 196 F C 0.566 175.866 175.800 -0.833 0.000 1.104 196 F CA -0.212 57.317 58.000 -0.784 0.000 1.161 196 F CB 1.019 39.285 39.000 -1.224 0.000 1.146 196 F HN 0.400 nan 8.300 nan 0.000 0.522 197 K N 4.828 124.998 120.400 -0.383 0.000 2.507 197 K HA 0.384 4.702 4.320 -0.004 0.000 0.253 197 K C -0.864 175.701 176.600 -0.057 0.000 0.969 197 K CA -0.514 55.643 56.287 -0.217 0.000 0.908 197 K CB 1.975 34.404 32.500 -0.119 0.000 1.127 197 K HN 0.632 nan 8.250 nan 0.000 0.437 198 M N 3.790 123.329 119.600 -0.102 0.000 2.238 198 M HA 0.437 4.915 4.480 -0.004 0.000 0.350 198 M C -1.547 174.584 176.300 -0.281 0.000 1.138 198 M CA -0.577 54.721 55.300 -0.004 0.000 1.040 198 M CB 0.626 33.322 32.600 0.160 0.000 1.639 198 M HN 0.386 nan 8.290 nan 0.000 0.451 199 F N 2.865 122.864 119.950 0.083 0.000 2.467 199 F HA 0.408 4.932 4.527 -0.004 0.000 0.336 199 F C -0.335 175.471 175.800 0.011 0.000 1.123 199 F CA -0.731 57.301 58.000 0.054 0.000 0.964 199 F CB 1.340 40.377 39.000 0.062 0.000 1.136 199 F HN 0.476 nan 8.300 nan 0.000 0.447 200 D N 3.144 123.619 120.400 0.125 0.000 2.505 200 D HA 0.612 5.250 4.640 -0.004 0.000 0.249 200 D C -1.128 175.202 176.300 0.051 0.000 1.082 200 D CA -0.475 53.553 54.000 0.047 0.000 0.839 200 D CB 1.837 42.650 40.800 0.022 0.000 1.317 200 D HN 0.364 nan 8.370 nan 0.000 0.497 201 V N 0.529 120.437 119.914 -0.010 0.000 3.145 201 V HA 0.985 5.102 4.120 -0.004 0.000 0.311 201 V C 0.613 176.745 176.094 0.064 0.000 1.238 201 V CA -0.732 61.585 62.300 0.028 0.000 1.066 201 V CB 1.031 32.840 31.823 -0.023 0.000 1.144 201 V HN 0.601 nan 8.190 nan 0.000 0.465 202 G N -0.744 108.155 108.800 0.166 0.000 2.476 202 G HA2 0.510 4.468 3.960 -0.004 0.000 0.269 202 G HA3 0.510 4.468 3.960 -0.004 0.000 0.269 202 G C 0.605 175.717 174.900 0.353 0.000 1.195 202 G CA -0.072 45.151 45.100 0.204 0.000 0.843 202 G HN 1.574 nan 8.290 nan 0.000 0.545 203 G N -0.116 108.849 108.800 0.275 0.000 3.079 203 G HA2 0.155 4.112 3.960 -0.004 0.000 0.233 203 G HA3 0.155 4.112 3.960 -0.004 0.000 0.233 203 G C 0.635 175.669 174.900 0.222 0.000 1.062 203 G CA -0.211 45.101 45.100 0.354 0.000 0.809 203 G HN 0.580 nan 8.290 nan 0.000 0.535 204 Q N 0.496 120.386 119.800 0.149 0.000 2.454 204 Q HA 0.243 4.580 4.340 -0.004 0.000 0.247 204 Q C 0.808 176.835 176.000 0.045 0.000 1.028 204 Q CA -0.320 55.535 55.803 0.088 0.000 0.910 204 Q CB 1.085 29.866 28.738 0.072 0.000 1.276 204 Q HN 0.187 nan 8.270 nan 0.000 0.489 205 R N 0.735 121.244 120.500 0.014 0.000 2.133 205 R HA -0.181 4.157 4.340 -0.004 0.000 0.247 205 R C 2.218 178.493 176.300 -0.041 0.000 1.151 205 R CA 1.885 57.966 56.100 -0.033 0.000 0.971 205 R CB -0.270 30.019 30.300 -0.017 0.000 0.866 205 R HN 0.850 nan 8.270 nan 0.000 0.447 206 S N 0.193 115.891 115.700 -0.004 0.000 2.481 206 S HA -0.025 4.443 4.470 -0.004 0.000 0.231 206 S C 1.391 176.000 174.600 0.015 0.000 0.996 206 S CA 0.622 58.823 58.200 0.002 0.000 0.942 206 S CB 0.216 63.428 63.200 0.020 0.000 0.768 206 S HN 0.206 nan 8.310 nan 0.000 0.520 207 E N 1.213 121.436 120.200 0.039 0.000 2.472 207 E HA 0.182 4.530 4.350 -0.004 0.000 0.196 207 E C 1.776 178.430 176.600 0.090 0.000 1.033 207 E CA 0.003 56.465 56.400 0.103 0.000 0.886 207 E CB -0.052 29.755 29.700 0.177 0.000 0.944 207 E HN 0.620 nan 8.360 nan 0.000 0.492 208 R N 1.205 121.614 120.500 -0.153 0.000 2.189 208 R HA -0.061 4.277 4.340 -0.004 0.000 0.218 208 R C 2.186 178.245 176.300 -0.402 0.000 1.074 208 R CA 0.996 56.701 56.100 -0.657 0.000 0.991 208 R CB -0.243 29.554 30.300 -0.839 0.000 0.883 208 R HN 0.108 nan 8.270 nan 0.000 0.457 209 K N 1.128 121.424 120.400 -0.174 0.000 2.442 209 K HA -0.091 4.227 4.320 -0.004 0.000 0.198 209 K C 1.162 177.708 176.600 -0.090 0.000 1.042 209 K CA 1.217 57.424 56.287 -0.134 0.000 0.958 209 K CB 0.114 32.566 32.500 -0.081 0.000 0.766 209 K HN 0.071 nan 8.250 nan 0.000 0.474 210 K N -0.438 120.002 120.400 0.066 0.000 2.356 210 K HA 0.011 4.329 4.320 -0.004 0.000 0.195 210 K C 1.190 177.926 176.600 0.227 0.000 1.037 210 K CA 0.208 56.615 56.287 0.200 0.000 1.014 210 K CB 0.033 32.726 32.500 0.321 0.000 0.815 210 K HN 0.135 nan 8.250 nan 0.000 0.507 211 W N 2.000 123.249 121.300 -0.084 0.000 2.321 211 W HA -0.184 4.474 4.660 -0.004 0.000 0.306 211 W C 1.721 178.007 176.519 -0.389 0.000 1.217 211 W CA 0.755 58.061 57.345 -0.064 0.000 1.257 211 W CB -0.916 28.573 29.460 0.048 0.000 1.145 211 W HN 0.103 nan 8.180 nan 0.000 0.509 212 I N -2.181 118.074 120.570 -0.525 0.000 2.953 212 I HA -0.249 3.919 4.170 -0.004 0.000 0.271 212 I C 1.867 177.644 176.117 -0.566 0.000 1.286 212 I CA 1.607 62.305 61.300 -1.003 0.000 1.449 212 I CB -1.377 36.154 38.000 -0.781 0.000 1.086 212 I HN 0.046 nan 8.210 nan 0.000 0.483 213 H N 0.015 118.988 119.070 -0.162 0.000 2.512 213 H HA 0.211 4.765 4.556 -0.004 0.000 0.279 213 H C 1.513 176.821 175.328 -0.033 0.000 0.999 213 H CA 0.937 56.942 56.048 -0.072 0.000 1.283 213 H CB 0.051 29.802 29.762 -0.017 0.000 1.421 213 H HN 0.473 nan 8.280 nan 0.000 0.554 214 C N 0.773 120.157 119.300 0.141 0.000 2.855 214 C HA 0.152 4.610 4.460 -0.004 0.000 0.279 214 C C 1.937 177.111 174.990 0.306 0.000 1.270 214 C CA -0.588 58.474 59.018 0.074 0.000 1.702 214 C CB -1.545 26.214 27.740 0.033 0.000 1.949 214 C HN 0.251 nan 8.230 nan 0.000 0.618 215 F N 1.928 121.927 119.950 0.080 0.000 2.325 215 F HA 0.044 4.569 4.527 -0.004 0.000 0.299 215 F C 1.482 177.459 175.800 0.296 0.000 1.090 215 F CA 0.740 58.859 58.000 0.199 0.000 1.392 215 F CB -0.556 38.364 39.000 -0.134 0.000 1.053 215 F HN 0.210 nan 8.300 nan 0.000 0.521 216 E N 0.427 120.824 120.200 0.328 0.000 2.415 216 E HA 0.299 4.646 4.350 -0.004 0.000 0.263 216 E C 0.865 177.603 176.600 0.230 0.000 0.995 216 E CA 0.526 57.116 56.400 0.316 0.000 0.915 216 E CB 0.093 29.893 29.700 0.168 0.000 0.951 216 E HN 0.369 nan 8.360 nan 0.000 0.449 217 G N 3.705 112.639 108.800 0.222 0.000 2.369 217 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.286 217 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.286 217 G C -0.270 174.686 174.900 0.093 0.000 0.938 217 G CA 0.373 45.534 45.100 0.101 0.000 1.271 217 G HN 0.421 nan 8.290 nan 0.000 0.488 218 V N 1.566 121.565 119.914 0.143 0.000 2.364 218 V HA 0.275 4.393 4.120 -0.004 0.000 0.272 218 V C 1.675 177.811 176.094 0.070 0.000 1.036 218 V CA 0.332 62.712 62.300 0.132 0.000 0.880 218 V CB 1.107 33.067 31.823 0.229 0.000 0.991 218 V HN 0.577 nan 8.190 nan 0.000 0.460 219 T N 3.336 117.907 114.554 0.028 0.000 2.708 219 T HA 0.077 4.425 4.350 -0.004 0.000 0.266 219 T C 0.663 175.364 174.700 0.003 0.000 1.037 219 T CA 1.631 63.725 62.100 -0.010 0.000 1.146 219 T CB 0.104 68.940 68.868 -0.054 0.000 0.865 219 T HN 0.890 nan 8.240 nan 0.000 0.435 220 A N -0.254 122.576 122.820 0.017 0.000 2.594 220 A HA 0.715 5.033 4.320 -0.004 0.000 0.295 220 A C -1.537 176.038 177.584 -0.015 0.000 1.071 220 A CA -0.779 51.263 52.037 0.007 0.000 0.685 220 A CB 1.189 20.199 19.000 0.017 0.000 1.285 220 A HN 0.283 nan 8.150 nan 0.000 0.405 221 I N 1.367 121.897 120.570 -0.067 0.000 2.441 221 I HA 0.437 4.605 4.170 -0.004 0.000 0.295 221 I C -0.828 175.246 176.117 -0.071 0.000 0.994 221 I CA -0.514 60.716 61.300 -0.117 0.000 1.144 221 I CB 1.794 39.632 38.000 -0.269 0.000 1.314 221 I HN 0.502 nan 8.210 nan 0.000 0.445 222 I N 6.413 126.921 120.570 -0.105 0.000 2.428 222 I HA 0.208 4.376 4.170 -0.004 0.000 0.279 222 I C -0.734 175.283 176.117 -0.166 0.000 1.040 222 I CA -0.432 60.727 61.300 -0.235 0.000 1.171 222 I CB 0.847 38.624 38.000 -0.372 0.000 1.312 222 I HN 0.380 nan 8.210 nan 0.000 0.470 223 F N 6.476 126.326 119.950 -0.167 0.000 2.445 223 F HA 0.319 4.844 4.527 -0.004 0.000 0.359 223 F C 0.251 176.005 175.800 -0.077 0.000 1.101 223 F CA -0.184 57.785 58.000 -0.052 0.000 1.177 223 F CB 0.416 39.505 39.000 0.148 0.000 1.110 223 F HN 0.363 nan 8.300 nan 0.000 0.522 224 C N 5.862 124.930 119.300 -0.387 0.000 2.341 224 C HA 0.735 5.193 4.460 -0.004 0.000 0.338 224 C C -0.329 174.534 174.990 -0.211 0.000 1.257 224 C CA -0.973 57.940 59.018 -0.175 0.000 1.883 224 C CB 0.643 28.317 27.740 -0.110 0.000 2.334 224 C HN 0.571 nan 8.230 nan 0.000 0.524 225 V N 2.871 122.714 119.914 -0.119 0.000 2.525 225 V HA 0.576 4.693 4.120 -0.004 0.000 0.299 225 V C 0.259 176.306 176.094 -0.079 0.000 1.034 225 V CA -0.389 61.845 62.300 -0.110 0.000 0.863 225 V CB 1.711 33.333 31.823 -0.335 0.000 0.999 225 V HN 1.032 nan 8.190 nan 0.000 0.423 226 A N 5.052 127.868 122.820 -0.007 0.000 2.544 226 A HA 0.429 4.747 4.320 -0.004 0.000 0.301 226 A C 1.196 178.807 177.584 0.045 0.000 1.368 226 A CA -0.135 51.912 52.037 0.017 0.000 1.045 226 A CB -0.211 18.809 19.000 0.035 0.000 1.129 226 A HN 0.952 nan 8.150 nan 0.000 0.540 227 L N 2.321 123.545 121.223 0.001 0.000 2.089 227 L HA -0.250 4.088 4.340 -0.004 0.000 0.213 227 L C 2.553 179.586 176.870 0.271 0.000 1.079 227 L CA 1.980 56.802 54.840 -0.029 0.000 0.758 227 L CB -0.195 41.715 42.059 -0.248 0.000 0.891 227 L HN 0.862 nan 8.230 nan 0.000 0.433 228 S N -2.597 113.274 115.700 0.285 0.000 2.701 228 S HA -0.038 4.430 4.470 -0.004 0.000 0.220 228 S C 0.824 175.459 174.600 0.057 0.000 0.954 228 S CA 0.258 58.631 58.200 0.288 0.000 0.936 228 S CB -0.169 63.145 63.200 0.190 0.000 0.777 228 S HN 0.314 nan 8.310 nan 0.000 0.518 229 D N 0.955 121.407 120.400 0.086 0.000 2.340 229 D HA 0.144 4.782 4.640 -0.004 0.000 0.217 229 D C 1.169 177.457 176.300 -0.021 0.000 1.081 229 D CA -0.091 53.907 54.000 -0.004 0.000 0.842 229 D CB -0.228 40.596 40.800 0.039 0.000 0.934 229 D HN 0.730 nan 8.370 nan 0.000 0.511 230 Y N 0.373 120.705 120.300 0.054 0.000 2.315 230 Y HA -0.116 4.432 4.550 -0.004 0.000 0.288 230 Y C 1.016 176.870 175.900 -0.076 0.000 1.154 230 Y CA 1.201 59.288 58.100 -0.021 0.000 1.229 230 Y CB -0.562 37.940 38.460 0.070 0.000 0.980 230 Y HN -0.100 nan 8.280 nan 0.000 0.540 231 D N -0.294 119.835 120.400 -0.451 0.000 2.440 231 D HA 0.155 4.792 4.640 -0.004 0.000 0.216 231 D C 0.094 176.274 176.300 -0.201 0.000 1.150 231 D CA -0.090 53.733 54.000 -0.294 0.000 0.832 231 D CB -0.460 40.099 40.800 -0.401 0.000 0.992 231 D HN 0.411 nan 8.370 nan 0.000 0.502 232 L N 0.272 121.392 121.223 -0.171 0.000 2.376 232 L HA 0.632 4.970 4.340 -0.004 0.000 0.267 232 L C 0.221 177.050 176.870 -0.067 0.000 1.035 232 L CA -1.524 53.246 54.840 -0.116 0.000 0.800 232 L CB 1.776 43.771 42.059 -0.106 0.000 1.290 232 L HN -0.081 nan 8.230 nan 0.000 0.462 233 V N -1.017 118.873 119.914 -0.041 0.000 2.769 233 V HA 0.461 4.579 4.120 -0.004 0.000 0.312 233 V C -0.159 175.939 176.094 0.006 0.000 1.061 233 V CA -1.046 61.247 62.300 -0.011 0.000 0.931 233 V CB 1.712 33.535 31.823 -0.001 0.000 1.010 233 V HN 0.518 nan 8.190 nan 0.000 0.433 234 L N 3.026 124.262 121.223 0.023 0.000 2.525 234 L HA 0.190 4.528 4.340 -0.004 0.000 0.278 234 L C 1.909 178.798 176.870 0.031 0.000 1.218 234 L CA 0.625 55.486 54.840 0.033 0.000 0.878 234 L CB 0.868 42.953 42.059 0.043 0.000 1.127 234 L HN 1.015 nan 8.230 nan 0.000 0.492 235 A N 2.749 125.590 122.820 0.035 0.000 1.969 235 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 235 A C 1.864 179.471 177.584 0.038 0.000 1.169 235 A CA 1.285 53.345 52.037 0.038 0.000 0.635 235 A CB -0.281 18.744 19.000 0.042 0.000 0.810 235 A HN 0.887 nan 8.150 nan 0.000 0.445 236 E N -0.552 119.671 120.200 0.037 0.000 2.358 236 E HA 0.045 4.393 4.350 -0.004 0.000 0.195 236 E C -0.148 176.469 176.600 0.029 0.000 1.010 236 E CA 0.948 57.368 56.400 0.033 0.000 0.856 236 E CB 0.126 29.845 29.700 0.031 0.000 0.795 236 E HN 0.594 nan 8.360 nan 0.000 0.504 237 D N -0.636 119.782 120.400 0.031 0.000 2.491 237 D HA 0.049 4.686 4.640 -0.004 0.000 0.232 237 D C -0.060 176.258 176.300 0.030 0.000 1.334 237 D CA -0.188 53.830 54.000 0.028 0.000 0.909 237 D CB 0.038 40.855 40.800 0.027 0.000 1.513 237 D HN -0.116 nan 8.370 nan 0.000 0.514 238 E N 1.002 121.219 120.200 0.029 0.000 2.172 238 E HA -0.285 4.063 4.350 -0.004 0.000 0.213 238 E C 0.938 177.555 176.600 0.027 0.000 1.051 238 E CA 1.490 57.906 56.400 0.028 0.000 0.860 238 E CB 0.238 29.955 29.700 0.028 0.000 0.755 238 E HN 0.547 nan 8.360 nan 0.000 0.462 239 E N -0.210 120.007 120.200 0.029 0.000 2.418 239 E HA -0.094 4.254 4.350 -0.004 0.000 0.197 239 E C 0.647 177.273 176.600 0.042 0.000 1.026 239 E CA 0.389 56.808 56.400 0.032 0.000 0.862 239 E CB -0.083 29.634 29.700 0.028 0.000 0.799 239 E HN 0.180 nan 8.360 nan 0.000 0.518 240 M N 2.118 121.745 119.600 0.045 0.000 2.157 240 M HA 0.153 4.631 4.480 -0.004 0.000 0.354 240 M C -0.364 175.975 176.300 0.065 0.000 1.170 240 M CA -0.710 54.629 55.300 0.065 0.000 1.060 240 M CB 0.939 33.575 32.600 0.061 0.000 1.615 240 M HN -0.282 nan 8.290 nan 0.000 0.460 241 N N 4.054 122.811 118.700 0.094 0.000 2.475 241 N HA 0.106 4.844 4.740 -0.004 0.000 0.267 241 N C 0.415 175.930 175.510 0.008 0.000 1.169 241 N CA 0.346 53.402 53.050 0.009 0.000 0.947 241 N CB 0.802 39.228 38.487 -0.102 0.000 1.061 241 N HN 0.823 nan 8.380 nan 0.000 0.466 242 R N 2.351 122.846 120.500 -0.008 0.000 2.091 242 R HA -0.197 4.141 4.340 -0.004 0.000 0.238 242 R C 1.714 178.055 176.300 0.069 0.000 1.136 242 R CA 1.616 57.737 56.100 0.036 0.000 0.959 242 R CB -0.192 30.122 30.300 0.024 0.000 0.856 242 R HN 0.577 nan 8.270 nan 0.000 0.437 243 M N -0.111 119.489 119.600 -0.001 0.000 2.117 243 M HA -0.130 4.347 4.480 -0.004 0.000 0.262 243 M C 1.530 177.880 176.300 0.083 0.000 1.065 243 M CA 1.829 57.163 55.300 0.057 0.000 1.114 243 M CB -0.264 32.296 32.600 -0.066 0.000 1.361 243 M HN 0.187 nan 8.290 nan 0.000 0.408 244 H N -1.456 117.628 119.070 0.024 0.000 2.357 244 H HA -0.139 4.415 4.556 -0.004 0.000 0.301 244 H C 1.971 177.336 175.328 0.062 0.000 1.082 244 H CA 1.334 57.388 56.048 0.009 0.000 1.342 244 H CB 0.045 29.800 29.762 -0.012 0.000 1.389 244 H HN 0.466 nan 8.280 nan 0.000 0.511 245 E N 0.520 120.846 120.200 0.210 0.000 2.051 245 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 245 E C 2.505 179.254 176.600 0.248 0.000 0.991 245 E CA 1.333 57.841 56.400 0.181 0.000 0.799 245 E CB -0.205 29.581 29.700 0.145 0.000 0.748 245 E HN 0.145 nan 8.360 nan 0.000 0.449 246 S N -0.796 115.087 115.700 0.305 0.000 2.365 246 S HA -0.212 4.256 4.470 -0.004 0.000 0.225 246 S C 1.952 176.886 174.600 0.556 0.000 1.039 246 S CA 1.790 60.282 58.200 0.487 0.000 1.033 246 S CB -0.286 63.236 63.200 0.537 0.000 0.887 246 S HN 0.331 nan 8.310 nan 0.000 0.447 247 M N 0.676 120.451 119.600 0.292 0.000 2.080 247 M HA -0.170 4.308 4.480 -0.004 0.000 0.260 247 M C 2.202 178.591 176.300 0.149 0.000 1.068 247 M CA 1.644 56.944 55.300 0.000 0.000 1.109 247 M CB -0.583 31.880 32.600 -0.228 0.000 1.342 247 M HN 0.269 nan 8.290 nan 0.000 0.405 248 K N 0.466 120.957 120.400 0.152 0.000 2.097 248 K HA -0.104 4.214 4.320 -0.004 0.000 0.206 248 K C 1.908 178.608 176.600 0.167 0.000 1.049 248 K CA 1.118 57.478 56.287 0.121 0.000 0.933 248 K CB -0.283 32.273 32.500 0.093 0.000 0.717 248 K HN 0.337 nan 8.250 nan 0.000 0.442 249 L N -0.227 121.167 121.223 0.286 0.000 2.056 249 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 249 L C 2.349 179.397 176.870 0.298 0.000 1.078 249 L CA 0.880 55.952 54.840 0.387 0.000 0.749 249 L CB -0.349 42.101 42.059 0.652 0.000 0.901 249 L HN 0.089 nan 8.230 nan 0.000 0.433 250 F N 1.228 121.170 119.950 -0.012 0.000 2.102 250 F HA -0.269 4.256 4.527 -0.004 0.000 0.298 250 F C 2.418 178.106 175.800 -0.187 0.000 1.105 250 F CA 1.888 59.597 58.000 -0.484 0.000 1.239 250 F CB -0.388 38.459 39.000 -0.257 0.000 0.991 250 F HN 0.155 nan 8.300 nan 0.000 0.474 251 D N -0.479 119.888 120.400 -0.055 0.000 2.116 251 D HA -0.232 4.406 4.640 -0.004 0.000 0.193 251 D C 2.363 178.590 176.300 -0.122 0.000 0.998 251 D CA 1.699 55.635 54.000 -0.107 0.000 0.836 251 D CB -0.500 40.295 40.800 -0.007 0.000 0.951 251 D HN 0.369 nan 8.370 nan 0.000 0.449 252 S N -0.778 114.904 115.700 -0.029 0.000 2.354 252 S HA -0.125 4.343 4.470 -0.004 0.000 0.219 252 S C 2.166 176.799 174.600 0.054 0.000 1.035 252 S CA 1.218 59.441 58.200 0.038 0.000 1.037 252 S CB -0.305 62.960 63.200 0.107 0.000 0.956 252 S HN 0.222 nan 8.310 nan 0.000 0.428 253 I N 1.708 122.311 120.570 0.056 0.000 2.058 253 I HA -0.174 3.994 4.170 -0.004 0.000 0.235 253 I C 2.929 178.996 176.117 -0.083 0.000 1.053 253 I CA 1.350 62.697 61.300 0.077 0.000 1.313 253 I CB -1.999 36.033 38.000 0.054 0.000 1.039 253 I HN 0.544 nan 8.210 nan 0.000 0.396 254 C N 2.291 121.345 119.300 -0.410 0.000 2.375 254 C HA -0.237 4.221 4.460 -0.004 0.000 0.274 254 C C 2.456 177.317 174.990 -0.215 0.000 1.190 254 C CA 1.642 60.377 59.018 -0.471 0.000 1.775 254 C CB -1.371 25.753 27.740 -1.027 0.000 2.067 254 C HN 0.528 nan 8.230 nan 0.000 0.463 255 N N 1.021 119.622 118.700 -0.166 0.000 2.398 255 N HA 0.014 4.752 4.740 -0.004 0.000 0.188 255 N C 0.124 175.639 175.510 0.009 0.000 1.122 255 N CA 0.181 53.190 53.050 -0.070 0.000 0.866 255 N CB -0.687 37.761 38.487 -0.065 0.000 0.970 255 N HN 0.641 nan 8.380 nan 0.000 0.462 256 N N 2.217 120.960 118.700 0.072 0.000 2.452 256 N HA -0.015 4.723 4.740 -0.004 0.000 0.266 256 N C 0.865 176.444 175.510 0.116 0.000 1.209 256 N CA 0.246 53.379 53.050 0.139 0.000 0.929 256 N CB 0.842 39.491 38.487 0.270 0.000 1.063 256 N HN 0.090 nan 8.380 nan 0.000 0.472 257 K N 3.198 123.650 120.400 0.086 0.000 2.044 257 K HA -0.209 4.109 4.320 -0.004 0.000 0.210 257 K C 1.795 178.417 176.600 0.035 0.000 1.049 257 K CA 1.291 57.610 56.287 0.053 0.000 0.927 257 K CB -0.159 32.375 32.500 0.057 0.000 0.713 257 K HN 0.668 nan 8.250 nan 0.000 0.443 258 W N 1.238 122.451 121.300 -0.146 0.000 2.305 258 W HA -0.233 4.424 4.660 -0.004 0.000 0.308 258 W C 0.689 176.994 176.519 -0.356 0.000 1.226 258 W CA 1.423 58.591 57.345 -0.295 0.000 1.253 258 W CB -0.218 28.969 29.460 -0.456 0.000 1.146 258 W HN 0.007 nan 8.180 nan 0.000 0.507 259 F N 1.085 121.001 119.950 -0.057 0.000 2.676 259 F HA 0.055 4.580 4.527 -0.004 0.000 0.300 259 F C 2.142 177.850 175.800 -0.154 0.000 1.160 259 F CA 0.890 58.791 58.000 -0.165 0.000 1.401 259 F CB -0.898 38.040 39.000 -0.103 0.000 1.037 259 F HN -0.322 nan 8.300 nan 0.000 0.522 260 T N -0.519 114.013 114.554 -0.037 0.000 2.624 260 T HA -0.223 4.125 4.350 -0.004 0.000 0.268 260 T C 1.093 175.770 174.700 -0.038 0.000 1.041 260 T CA 1.787 63.863 62.100 -0.040 0.000 1.159 260 T CB -0.182 68.642 68.868 -0.074 0.000 0.863 260 T HN 0.191 nan 8.240 nan 0.000 0.434 261 D N 1.686 122.037 120.400 -0.081 0.000 2.889 261 D HA 0.176 4.814 4.640 -0.004 0.000 0.243 261 D C -0.467 175.814 176.300 -0.032 0.000 1.270 261 D CA 0.194 54.160 54.000 -0.058 0.000 0.838 261 D CB 0.245 40.991 40.800 -0.090 0.000 1.040 261 D HN 0.270 nan 8.370 nan 0.000 0.480 262 T N 0.155 114.718 114.554 0.015 0.000 2.809 262 T HA 0.196 4.544 4.350 -0.004 0.000 0.284 262 T C 0.307 175.039 174.700 0.053 0.000 0.992 262 T CA -0.500 61.626 62.100 0.044 0.000 0.957 262 T CB 1.824 70.771 68.868 0.132 0.000 0.942 262 T HN -0.190 nan 8.240 nan 0.000 0.439 263 S N 3.778 119.516 115.700 0.063 0.000 2.555 263 S HA 0.122 4.590 4.470 -0.004 0.000 0.293 263 S C 0.436 175.109 174.600 0.123 0.000 1.248 263 S CA -0.404 57.881 58.200 0.143 0.000 1.096 263 S CB -0.220 63.022 63.200 0.071 0.000 0.881 263 S HN 0.437 nan 8.310 nan 0.000 0.498 264 I N 5.198 125.868 120.570 0.166 0.000 2.287 264 I HA 0.262 4.430 4.170 -0.004 0.000 0.290 264 I C -0.240 176.012 176.117 0.224 0.000 1.069 264 I CA -0.507 60.859 61.300 0.110 0.000 1.237 264 I CB 0.159 38.176 38.000 0.029 0.000 1.418 264 I HN 0.404 nan 8.210 nan 0.000 0.481 265 I N 7.310 127.982 120.570 0.169 0.000 2.315 265 I HA 0.239 4.407 4.170 -0.004 0.000 0.291 265 I C -0.112 176.064 176.117 0.099 0.000 1.006 265 I CA -0.428 60.973 61.300 0.168 0.000 1.265 265 I CB 1.368 39.376 38.000 0.014 0.000 1.387 265 I HN 0.308 nan 8.210 nan 0.000 0.475 266 L N 7.480 128.800 121.223 0.162 0.000 2.272 266 L HA 0.555 4.893 4.340 -0.004 0.000 0.289 266 L C -1.367 175.625 176.870 0.203 0.000 1.032 266 L CA 0.069 54.955 54.840 0.077 0.000 0.810 266 L CB 0.484 42.463 42.059 -0.133 0.000 1.205 266 L HN 0.215 nan 8.230 nan 0.000 0.422 267 F N 6.326 126.234 119.950 -0.070 0.000 2.308 267 F HA 0.376 4.900 4.527 -0.004 0.000 0.370 267 F C -0.115 175.527 175.800 -0.263 0.000 1.100 267 F CA -1.082 56.852 58.000 -0.110 0.000 1.108 267 F CB 1.010 39.987 39.000 -0.038 0.000 1.293 267 F HN 0.294 nan 8.300 nan 0.000 0.478 268 L N 4.172 125.224 121.223 -0.285 0.000 2.395 268 L HA 0.156 4.493 4.340 -0.004 0.000 0.268 268 L C 0.592 177.307 176.870 -0.258 0.000 1.223 268 L CA -0.268 54.288 54.840 -0.472 0.000 1.093 268 L CB -0.543 40.922 42.059 -0.991 0.000 1.349 268 L HN 0.444 nan 8.230 nan 0.000 0.427 269 N N 2.345 120.971 118.700 -0.124 0.000 2.347 269 N HA 0.092 4.830 4.740 -0.004 0.000 0.253 269 N C 0.318 175.827 175.510 -0.002 0.000 1.274 269 N CA -0.105 52.915 53.050 -0.050 0.000 0.941 269 N CB 0.472 38.952 38.487 -0.013 0.000 1.200 269 N HN 0.322 nan 8.380 nan 0.000 0.514 270 K N -1.142 119.276 120.400 0.029 0.000 3.069 270 K HA -0.262 4.056 4.320 -0.004 0.000 0.267 270 K C 0.691 177.396 176.600 0.175 0.000 1.082 270 K CA 0.934 57.269 56.287 0.079 0.000 0.782 270 K CB -1.161 31.385 32.500 0.076 0.000 1.230 270 K HN 0.719 nan 8.250 nan 0.000 0.488 271 K N 0.732 121.249 120.400 0.195 0.000 2.152 271 K HA -0.226 4.092 4.320 -0.004 0.000 0.206 271 K C 1.358 178.159 176.600 0.335 0.000 1.048 271 K CA 2.150 58.662 56.287 0.375 0.000 0.933 271 K CB -0.102 32.639 32.500 0.400 0.000 0.721 271 K HN 0.403 nan 8.250 nan 0.000 0.447 272 D N 2.127 122.627 120.400 0.165 0.000 2.084 272 D HA -0.208 4.430 4.640 -0.004 0.000 0.196 272 D C 2.231 178.610 176.300 0.132 0.000 0.985 272 D CA 1.141 55.197 54.000 0.094 0.000 0.826 272 D CB -0.591 40.233 40.800 0.041 0.000 0.978 272 D HN 0.355 nan 8.370 nan 0.000 0.456 273 L N -0.814 120.499 121.223 0.151 0.000 2.093 273 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 273 L C 2.709 179.709 176.870 0.216 0.000 1.085 273 L CA 0.815 55.740 54.840 0.143 0.000 0.755 273 L CB -0.615 41.511 42.059 0.111 0.000 0.904 273 L HN -0.073 nan 8.230 nan 0.000 0.435 274 F N 1.401 121.452 119.950 0.168 0.000 2.126 274 F HA -0.278 4.247 4.527 -0.003 0.000 0.299 274 F C 2.553 178.518 175.800 0.275 0.000 1.096 274 F CA 2.010 60.164 58.000 0.256 0.000 1.255 274 F CB -0.262 38.920 39.000 0.303 0.000 0.997 274 F HN 0.109 nan 8.300 nan 0.000 0.479 275 E N -0.319 120.058 120.200 0.295 0.000 2.130 275 E HA -0.268 4.080 4.350 -0.004 0.000 0.196 275 E C 2.122 178.729 176.600 0.011 0.000 0.998 275 E CA 1.488 57.975 56.400 0.146 0.000 0.806 275 E CB -0.160 29.552 29.700 0.020 0.000 0.738 275 E HN 0.414 nan 8.360 nan 0.000 0.459 276 E N 0.452 120.666 120.200 0.024 0.000 2.086 276 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 276 E C 1.890 178.486 176.600 -0.006 0.000 0.975 276 E CA 0.608 57.015 56.400 0.012 0.000 0.813 276 E CB -0.009 29.711 29.700 0.034 0.000 0.768 276 E HN 0.156 nan 8.360 nan 0.000 0.457 277 K N 0.599 120.996 120.400 -0.004 0.000 2.057 277 K HA -0.126 4.191 4.320 -0.004 0.000 0.207 277 K C 2.138 178.751 176.600 0.021 0.000 1.049 277 K CA 0.919 57.208 56.287 0.003 0.000 0.931 277 K CB -0.217 32.291 32.500 0.014 0.000 0.714 277 K HN -0.001 nan 8.250 nan 0.000 0.440 278 I N 1.881 122.377 120.570 -0.122 0.000 2.657 278 I HA -0.226 3.942 4.170 -0.004 0.000 0.261 278 I C 1.389 177.463 176.117 -0.072 0.000 1.212 278 I CA 1.427 62.610 61.300 -0.194 0.000 1.453 278 I CB 0.023 37.672 38.000 -0.585 0.000 1.092 278 I HN 0.137 nan 8.210 nan 0.000 0.452 279 K N 0.384 120.759 120.400 -0.041 0.000 2.167 279 K HA -0.093 4.224 4.320 -0.004 0.000 0.203 279 K C 1.720 178.325 176.600 0.008 0.000 1.052 279 K CA 1.396 57.676 56.287 -0.011 0.000 0.956 279 K CB 0.004 32.500 32.500 -0.006 0.000 0.735 279 K HN 0.461 nan 8.250 nan 0.000 0.451 280 K N -0.848 119.561 120.400 0.016 0.000 2.435 280 K HA 0.158 4.475 4.320 -0.004 0.000 0.199 280 K C 0.632 177.255 176.600 0.038 0.000 1.153 280 K CA -0.038 56.261 56.287 0.021 0.000 0.974 280 K CB 0.780 33.286 32.500 0.010 0.000 0.997 280 K HN -0.202 nan 8.250 nan 0.000 0.547 281 S N 3.648 119.391 115.700 0.070 0.000 2.438 281 S HA 0.323 4.791 4.470 -0.004 0.000 0.316 281 S C -2.542 172.189 174.600 0.218 0.000 1.084 281 S CA -1.928 56.340 58.200 0.115 0.000 1.107 281 S CB 0.855 64.090 63.200 0.057 0.000 0.981 281 S HN 0.069 nan 8.310 nan 0.000 0.466 282 P HA 0.003 nan 4.420 nan 0.000 0.263 282 P C 0.672 178.100 177.300 0.215 0.000 1.195 282 P CA -0.349 62.844 63.100 0.155 0.000 0.762 282 P CB 0.652 32.417 31.700 0.109 0.000 0.799 283 L N 4.683 125.954 121.223 0.079 0.000 2.456 283 L HA -0.088 4.250 4.340 -0.004 0.000 0.224 283 L C 2.116 179.040 176.870 0.089 0.000 1.148 283 L CA 2.125 56.896 54.840 -0.115 0.000 0.825 283 L CB -1.427 40.404 42.059 -0.381 0.000 0.937 283 L HN 0.420 nan 8.230 nan 0.000 0.450 284 T N -3.761 110.891 114.554 0.164 0.000 3.007 284 T HA -0.126 4.222 4.350 -0.004 0.000 0.270 284 T C 1.970 176.746 174.700 0.126 0.000 1.107 284 T CA 1.202 63.400 62.100 0.164 0.000 1.118 284 T CB -0.671 68.275 68.868 0.130 0.000 0.889 284 T HN 0.383 nan 8.240 nan 0.000 0.506 285 I N 0.460 121.105 120.570 0.126 0.000 2.194 285 I HA -0.194 3.974 4.170 -0.004 0.000 0.246 285 I C 2.882 179.019 176.117 0.034 0.000 1.093 285 I CA 1.206 62.561 61.300 0.091 0.000 1.355 285 I CB -0.429 37.637 38.000 0.110 0.000 1.046 285 I HN 0.469 nan 8.210 nan 0.000 0.413 286 C N -0.521 118.769 119.300 -0.016 0.000 2.520 286 C HA 0.022 4.480 4.460 -0.004 0.000 0.291 286 C C 0.822 175.620 174.990 -0.319 0.000 1.364 286 C CA -0.118 58.713 59.018 -0.311 0.000 1.781 286 C CB -0.347 27.099 27.740 -0.490 0.000 2.171 286 C HN 0.349 nan 8.230 nan 0.000 0.516 287 Y N 1.386 121.774 120.300 0.146 0.000 2.842 287 Y HA 0.360 4.908 4.550 -0.004 0.000 0.334 287 Y C -1.640 174.364 175.900 0.173 0.000 1.019 287 Y CA -2.558 55.666 58.100 0.207 0.000 1.258 287 Y CB 0.085 38.719 38.460 0.290 0.000 1.106 287 Y HN 0.222 nan 8.280 nan 0.000 0.545 288 P HA -0.220 nan 4.420 nan 0.000 0.216 288 P C 1.003 178.401 177.300 0.164 0.000 1.154 288 P CA 1.626 64.833 63.100 0.178 0.000 0.865 288 P CB 0.463 32.249 31.700 0.143 0.000 0.789 289 E N -1.723 118.597 120.200 0.200 0.000 2.359 289 E HA -0.017 4.331 4.350 -0.004 0.000 0.187 289 E C -0.287 176.379 176.600 0.110 0.000 1.081 289 E CA -0.292 56.196 56.400 0.146 0.000 0.929 289 E CB -0.724 29.069 29.700 0.156 0.000 1.086 289 E HN 0.335 nan 8.360 nan 0.000 0.462 290 Y N 0.927 121.174 120.300 -0.088 0.000 2.504 290 Y HA 0.303 4.850 4.550 -0.004 0.000 0.351 290 Y C 0.654 176.413 175.900 -0.234 0.000 0.988 290 Y CA -0.824 57.041 58.100 -0.391 0.000 1.239 290 Y CB 0.560 38.708 38.460 -0.521 0.000 1.128 290 Y HN -0.041 nan 8.280 nan 0.000 0.525 291 A N 4.986 127.432 122.820 -0.624 0.000 2.462 291 A HA 0.441 4.759 4.320 -0.004 0.000 0.261 291 A C 1.059 178.238 177.584 -0.675 0.000 1.323 291 A CA 0.276 52.003 52.037 -0.516 0.000 0.913 291 A CB -0.849 18.002 19.000 -0.247 0.000 1.028 291 A HN 0.866 nan 8.150 nan 0.000 0.511 292 G N -0.226 107.759 108.800 -1.358 0.000 2.532 292 G HA2 0.456 4.414 3.960 -0.004 0.000 0.291 292 G HA3 0.456 4.414 3.960 -0.004 0.000 0.291 292 G C 0.382 174.985 174.900 -0.495 0.000 1.349 292 G CA 0.346 44.954 45.100 -0.821 0.000 1.038 292 G HN 0.613 nan 8.290 nan 0.000 0.518 293 S N -0.888 114.724 115.700 -0.145 0.000 2.707 293 S HA 0.214 4.682 4.470 -0.004 0.000 0.276 293 S C 0.700 175.347 174.600 0.078 0.000 1.179 293 S CA -0.513 57.666 58.200 -0.036 0.000 0.992 293 S CB 1.252 64.442 63.200 -0.018 0.000 1.030 293 S HN 0.725 nan 8.310 nan 0.000 0.554 294 N N 0.700 119.428 118.700 0.047 0.000 2.652 294 N HA 0.046 4.784 4.740 -0.004 0.000 0.259 294 N C -0.090 175.428 175.510 0.014 0.000 1.240 294 N CA -0.197 52.877 53.050 0.039 0.000 0.951 294 N CB -0.807 37.694 38.487 0.023 0.000 1.281 294 N HN 0.752 nan 8.380 nan 0.000 0.507 295 T N -4.423 110.155 114.554 0.040 0.000 2.918 295 T HA 0.192 4.539 4.350 -0.004 0.000 0.286 295 T C 0.860 175.606 174.700 0.077 0.000 1.026 295 T CA -0.871 61.261 62.100 0.054 0.000 1.031 295 T CB 1.418 70.324 68.868 0.062 0.000 1.046 295 T HN 0.105 nan 8.240 nan 0.000 0.479 296 Y N 1.765 122.065 120.300 -0.000 0.000 2.114 296 Y HA -0.193 4.355 4.550 -0.004 0.000 0.282 296 Y C 2.181 178.161 175.900 0.133 0.000 1.165 296 Y CA 2.300 60.444 58.100 0.073 0.000 1.148 296 Y CB -0.325 38.174 38.460 0.064 0.000 0.972 296 Y HN 0.830 nan 8.280 nan 0.000 0.504 297 E N 0.240 120.468 120.200 0.047 0.000 2.028 297 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 297 E C 2.170 178.738 176.600 -0.053 0.000 0.988 297 E CA 1.826 58.187 56.400 -0.065 0.000 0.799 297 E CB -0.297 29.421 29.700 0.030 0.000 0.755 297 E HN 0.589 nan 8.360 nan 0.000 0.447 298 E N 0.338 120.564 120.200 0.043 0.000 2.051 298 E HA -0.196 4.151 4.350 -0.004 0.000 0.192 298 E C 2.108 178.810 176.600 0.170 0.000 0.991 298 E CA 1.030 57.504 56.400 0.123 0.000 0.799 298 E CB -0.218 29.576 29.700 0.157 0.000 0.748 298 E HN 0.263 nan 8.360 nan 0.000 0.449 299 A N 1.548 124.446 122.820 0.130 0.000 1.902 299 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 299 A C 2.381 180.025 177.584 0.100 0.000 1.181 299 A CA 1.769 53.826 52.037 0.033 0.000 0.623 299 A CB -0.599 18.440 19.000 0.064 0.000 0.818 299 A HN 0.296 nan 8.150 nan 0.000 0.443 300 A N -0.079 122.754 122.820 0.022 0.000 1.855 300 A HA 0.176 4.493 4.320 -0.004 0.000 0.215 300 A C 2.551 180.138 177.584 0.006 0.000 1.191 300 A CA 2.163 54.114 52.037 -0.145 0.000 0.613 300 A CB -1.196 17.437 19.000 -0.612 0.000 0.829 300 A HN 1.114 nan 8.150 nan 0.000 0.442 301 A N -1.616 121.183 122.820 -0.034 0.000 1.908 301 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 301 A C 2.151 179.777 177.584 0.070 0.000 1.181 301 A CA 1.851 53.912 52.037 0.040 0.000 0.627 301 A CB -0.874 18.137 19.000 0.018 0.000 0.818 301 A HN 0.724 nan 8.150 nan 0.000 0.445 302 Y N 0.435 120.707 120.300 -0.047 0.000 2.145 302 Y HA -0.187 4.360 4.550 -0.004 0.000 0.286 302 Y C 2.064 177.847 175.900 -0.195 0.000 1.145 302 Y CA 1.907 59.944 58.100 -0.105 0.000 1.148 302 Y CB -0.226 38.139 38.460 -0.158 0.000 0.981 302 Y HN 0.275 nan 8.280 nan 0.000 0.507 303 I N 0.063 120.596 120.570 -0.062 0.000 2.454 303 I HA -0.321 3.846 4.170 -0.004 0.000 0.254 303 I C 2.510 178.629 176.117 0.003 0.000 1.156 303 I CA 1.481 62.741 61.300 -0.066 0.000 1.433 303 I CB -0.451 37.563 38.000 0.024 0.000 1.082 303 I HN 0.420 nan 8.210 nan 0.000 0.432 304 Q N 0.444 120.242 119.800 -0.004 0.000 1.990 304 Q HA -0.209 4.129 4.340 -0.004 0.000 0.200 304 Q C 2.597 178.579 176.000 -0.031 0.000 0.980 304 Q CA 2.076 57.882 55.803 0.005 0.000 0.832 304 Q CB -0.025 28.788 28.738 0.126 0.000 0.897 304 Q HN 0.539 nan 8.270 nan 0.000 0.427 305 C N 1.300 120.539 119.300 -0.103 0.000 2.403 305 C HA -0.137 4.320 4.460 -0.004 0.000 0.277 305 C C 2.674 177.542 174.990 -0.203 0.000 1.248 305 C CA 0.591 59.520 59.018 -0.148 0.000 1.762 305 C CB -0.881 26.740 27.740 -0.198 0.000 2.014 305 C HN 0.578 nan 8.230 nan 0.000 0.486 306 Q N -0.232 119.367 119.800 -0.335 0.000 2.084 306 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 306 Q C 1.965 177.840 176.000 -0.209 0.000 0.978 306 Q CA 1.664 57.248 55.803 -0.364 0.000 0.844 306 Q CB -0.600 27.792 28.738 -0.577 0.000 0.898 306 Q HN 0.732 nan 8.270 nan 0.000 0.426 307 F N 1.364 121.218 119.950 -0.160 0.000 2.206 307 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 307 F C 2.219 178.013 175.800 -0.009 0.000 1.090 307 F CA 1.036 58.950 58.000 -0.143 0.000 1.323 307 F CB 0.061 38.817 39.000 -0.406 0.000 1.028 307 F HN 0.145 nan 8.300 nan 0.000 0.492 308 E N -0.318 119.964 120.200 0.137 0.000 2.274 308 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 308 E C 1.206 177.859 176.600 0.088 0.000 0.996 308 E CA 1.012 57.496 56.400 0.141 0.000 0.840 308 E CB -0.218 29.513 29.700 0.052 0.000 0.772 308 E HN 0.360 nan 8.360 nan 0.000 0.491 309 D N 0.730 121.145 120.400 0.024 0.000 2.310 309 D HA -0.074 4.564 4.640 -0.004 0.000 0.212 309 D C 1.622 177.928 176.300 0.009 0.000 0.965 309 D CA 0.573 54.567 54.000 -0.010 0.000 0.879 309 D CB 0.043 40.806 40.800 -0.062 0.000 0.921 309 D HN 0.144 nan 8.370 nan 0.000 0.510 310 L N -0.035 121.221 121.223 0.055 0.000 2.376 310 L HA -0.034 4.304 4.340 -0.004 0.000 0.219 310 L C 0.840 177.718 176.870 0.014 0.000 1.133 310 L CA -0.018 54.850 54.840 0.047 0.000 0.816 310 L CB -0.435 41.695 42.059 0.118 0.000 0.933 310 L HN -0.041 nan 8.230 nan 0.000 0.449 311 N N 1.253 119.974 118.700 0.035 0.000 2.427 311 N HA -0.059 4.679 4.740 -0.004 0.000 0.269 311 N C 0.763 176.258 175.510 -0.025 0.000 1.235 311 N CA 0.539 53.577 53.050 -0.019 0.000 0.934 311 N CB 0.649 39.142 38.487 0.010 0.000 1.121 311 N HN 0.050 nan 8.380 nan 0.000 0.480 312 K N 2.365 122.741 120.400 -0.039 0.000 2.296 312 K HA 0.026 4.344 4.320 -0.004 0.000 0.200 312 K C 0.008 176.593 176.600 -0.025 0.000 1.048 312 K CA 0.882 57.152 56.287 -0.029 0.000 0.966 312 K CB 0.239 32.722 32.500 -0.028 0.000 0.754 312 K HN 0.457 nan 8.250 nan 0.000 0.466 313 R N 0.615 121.097 120.500 -0.030 0.000 2.983 313 R HA 0.164 4.502 4.340 -0.004 0.000 0.300 313 R C 0.029 176.312 176.300 -0.029 0.000 1.367 313 R CA -0.124 55.961 56.100 -0.026 0.000 1.564 313 R CB 0.496 30.781 30.300 -0.026 0.000 1.314 313 R HN -0.051 nan 8.270 nan 0.000 0.622 314 K N 0.253 120.637 120.400 -0.026 0.000 2.442 314 K HA -0.163 4.155 4.320 -0.004 0.000 0.200 314 K C 0.316 176.898 176.600 -0.029 0.000 1.045 314 K CA 1.083 57.353 56.287 -0.028 0.000 0.937 314 K CB 0.195 32.682 32.500 -0.021 0.000 0.757 314 K HN 0.343 nan 8.250 nan 0.000 0.474 315 D N -1.131 119.254 120.400 -0.025 0.000 2.379 315 D HA -0.047 4.591 4.640 -0.004 0.000 0.218 315 D C 1.951 178.237 176.300 -0.023 0.000 1.006 315 D CA 1.220 55.206 54.000 -0.022 0.000 0.893 315 D CB 0.306 41.096 40.800 -0.016 0.000 1.019 315 D HN 0.252 nan 8.370 nan 0.000 0.503 316 T N -1.943 112.596 114.554 -0.024 0.000 3.031 316 T HA 0.066 4.413 4.350 -0.004 0.000 0.254 316 T C 1.017 175.701 174.700 -0.027 0.000 1.060 316 T CA 0.332 62.419 62.100 -0.022 0.000 1.135 316 T CB 0.510 69.366 68.868 -0.020 0.000 0.896 316 T HN -0.236 nan 8.240 nan 0.000 0.472 317 K N 1.654 122.032 120.400 -0.036 0.000 2.138 317 K HA 0.533 4.850 4.320 -0.004 0.000 0.263 317 K C -0.954 175.599 176.600 -0.077 0.000 0.965 317 K CA -0.735 55.524 56.287 -0.046 0.000 0.868 317 K CB 1.604 34.076 32.500 -0.046 0.000 1.083 317 K HN 0.362 nan 8.250 nan 0.000 0.443 318 E N 3.658 123.786 120.200 -0.119 0.000 2.238 318 E HA 0.424 4.772 4.350 -0.004 0.000 0.267 318 E C -0.992 175.400 176.600 -0.346 0.000 0.887 318 E CA -0.733 55.519 56.400 -0.247 0.000 0.769 318 E CB 1.198 30.693 29.700 -0.341 0.000 1.187 318 E HN 0.560 nan 8.360 nan 0.000 0.416 319 I N 4.378 124.751 120.570 -0.329 0.000 2.382 319 I HA 0.213 4.380 4.170 -0.004 0.000 0.285 319 I C -1.132 174.825 176.117 -0.267 0.000 1.007 319 I CA -0.739 60.443 61.300 -0.195 0.000 1.142 319 I CB 0.751 38.771 38.000 0.033 0.000 1.289 319 I HN 0.498 nan 8.210 nan 0.000 0.453 320 Y N 4.692 125.039 120.300 0.080 0.000 2.504 320 Y HA 0.271 4.819 4.550 -0.004 0.000 0.351 320 Y C 0.818 176.766 175.900 0.081 0.000 0.988 320 Y CA -0.404 57.743 58.100 0.078 0.000 1.239 320 Y CB 0.404 38.955 38.460 0.152 0.000 1.128 320 Y HN 0.403 nan 8.280 nan 0.000 0.525 321 T N 3.942 118.515 114.554 0.032 0.000 2.902 321 T HA 0.437 4.785 4.350 -0.004 0.000 0.283 321 T C -0.697 173.863 174.700 -0.233 0.000 1.009 321 T CA -0.804 61.280 62.100 -0.027 0.000 1.051 321 T CB 0.712 69.525 68.868 -0.092 0.000 0.999 321 T HN 0.519 nan 8.240 nan 0.000 0.474 322 H N 0.996 120.146 119.070 0.133 0.000 2.966 322 H HA 0.268 4.821 4.556 -0.004 0.000 0.347 322 H C -1.225 174.052 175.328 -0.085 0.000 1.048 322 H CA -0.586 55.533 56.048 0.117 0.000 1.295 322 H CB 1.089 30.931 29.762 0.134 0.000 1.744 322 H HN 0.449 nan 8.280 nan 0.000 0.513 323 F N 2.263 122.244 119.950 0.052 0.000 2.427 323 F HA 0.309 4.834 4.527 -0.004 0.000 0.352 323 F C 1.220 176.987 175.800 -0.055 0.000 1.100 323 F CA -0.009 57.993 58.000 0.003 0.000 1.191 323 F CB 1.394 40.431 39.000 0.061 0.000 1.128 323 F HN 0.418 nan 8.300 nan 0.000 0.533 324 T N -0.507 114.040 114.554 -0.011 0.000 2.864 324 T HA 0.475 4.823 4.350 -0.004 0.000 0.299 324 T C -1.383 173.289 174.700 -0.048 0.000 1.166 324 T CA -0.942 61.091 62.100 -0.112 0.000 1.007 324 T CB 1.508 70.142 68.868 -0.391 0.000 1.219 324 T HN 0.702 nan 8.240 nan 0.000 0.506 325 C N 2.363 121.624 119.300 -0.065 0.000 2.647 325 C HA 0.780 5.238 4.460 -0.004 0.000 0.273 325 C C 1.912 176.857 174.990 -0.075 0.000 1.088 325 C CA 0.052 59.045 59.018 -0.043 0.000 1.529 325 C CB -1.363 26.360 27.740 -0.027 0.000 1.810 325 C HN 1.138 nan 8.230 nan 0.000 0.422 326 A N 3.153 125.927 122.820 -0.076 0.000 2.042 326 A HA -0.197 4.121 4.320 -0.004 0.000 0.222 326 A C 2.168 179.693 177.584 -0.098 0.000 1.167 326 A CA 2.831 54.819 52.037 -0.083 0.000 0.649 326 A CB -0.628 18.339 19.000 -0.055 0.000 0.809 326 A HN 1.085 nan 8.150 nan 0.000 0.457 327 T N -2.814 111.681 114.554 -0.100 0.000 3.043 327 T HA 0.008 4.356 4.350 -0.004 0.000 0.263 327 T C 0.710 175.345 174.700 -0.108 0.000 1.094 327 T CA 0.601 62.625 62.100 -0.126 0.000 1.127 327 T CB -0.229 68.545 68.868 -0.157 0.000 0.905 327 T HN 0.393 nan 8.240 nan 0.000 0.490 328 D N 1.902 122.252 120.400 -0.083 0.000 2.374 328 D HA 0.147 4.785 4.640 -0.004 0.000 0.240 328 D C 0.782 177.043 176.300 -0.064 0.000 1.229 328 D CA 0.049 54.011 54.000 -0.063 0.000 0.895 328 D CB 1.252 42.024 40.800 -0.048 0.000 1.046 328 D HN 0.098 nan 8.370 nan 0.000 0.498 329 T N 3.553 118.067 114.554 -0.067 0.000 2.684 329 T HA -0.196 4.151 4.350 -0.004 0.000 0.267 329 T C 1.784 176.468 174.700 -0.027 0.000 1.036 329 T CA 1.121 63.174 62.100 -0.079 0.000 1.148 329 T CB 0.089 68.904 68.868 -0.087 0.000 0.863 329 T HN 0.447 nan 8.240 nan 0.000 0.436 330 K N 1.109 121.524 120.400 0.026 0.000 2.032 330 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 330 K C 2.408 179.139 176.600 0.218 0.000 1.048 330 K CA 1.441 57.817 56.287 0.149 0.000 0.927 330 K CB -0.225 32.336 32.500 0.102 0.000 0.712 330 K HN 0.260 nan 8.250 nan 0.000 0.441 331 N N 0.448 119.191 118.700 0.071 0.000 2.120 331 N HA -0.150 4.588 4.740 -0.004 0.000 0.188 331 N C 1.679 177.218 175.510 0.049 0.000 1.024 331 N CA 1.491 54.569 53.050 0.048 0.000 0.852 331 N CB 0.023 38.497 38.487 -0.021 0.000 1.003 331 N HN 0.037 nan 8.380 nan 0.000 0.424 332 V N 1.347 121.249 119.914 -0.020 0.000 2.515 332 V HA -0.155 3.963 4.120 -0.004 0.000 0.250 332 V C 2.632 178.708 176.094 -0.030 0.000 1.058 332 V CA 1.396 63.654 62.300 -0.071 0.000 1.064 332 V CB -0.555 31.186 31.823 -0.136 0.000 0.675 332 V HN 0.405 nan 8.190 nan 0.000 0.461 333 Q N -0.422 119.357 119.800 -0.034 0.000 2.020 333 Q HA -0.198 4.140 4.340 -0.004 0.000 0.202 333 Q C 2.180 178.127 176.000 -0.090 0.000 0.982 333 Q CA 2.060 57.784 55.803 -0.132 0.000 0.838 333 Q CB -0.139 28.464 28.738 -0.226 0.000 0.899 333 Q HN 0.595 nan 8.270 nan 0.000 0.423 334 F N -0.397 119.544 119.950 -0.016 0.000 2.234 334 F HA -0.158 4.366 4.527 -0.004 0.000 0.299 334 F C 2.253 178.058 175.800 0.009 0.000 1.087 334 F CA 0.620 58.629 58.000 0.015 0.000 1.340 334 F CB -0.466 38.542 39.000 0.014 0.000 1.031 334 F HN -0.050 nan 8.300 nan 0.000 0.500 335 V N -0.715 119.292 119.914 0.155 0.000 2.307 335 V HA -0.295 3.822 4.120 -0.004 0.000 0.245 335 V C 2.124 178.207 176.094 -0.019 0.000 1.045 335 V CA 1.667 63.960 62.300 -0.012 0.000 1.024 335 V CB -0.711 31.030 31.823 -0.136 0.000 0.651 335 V HN 0.288 nan 8.190 nan 0.000 0.449 336 F N 0.808 120.720 119.950 -0.062 0.000 2.407 336 F HA -0.096 4.429 4.527 -0.004 0.000 0.299 336 F C 2.135 177.969 175.800 0.057 0.000 1.097 336 F CA 1.438 59.438 58.000 -0.001 0.000 1.422 336 F CB -0.207 38.748 39.000 -0.075 0.000 1.067 336 F HN 0.211 nan 8.300 nan 0.000 0.539 337 D N 0.206 120.631 120.400 0.043 0.000 2.084 337 D HA -0.153 4.484 4.640 -0.004 0.000 0.196 337 D C 2.317 178.626 176.300 0.016 0.000 0.985 337 D CA 1.313 55.373 54.000 0.099 0.000 0.826 337 D CB -0.114 40.727 40.800 0.069 0.000 0.978 337 D HN 0.305 nan 8.370 nan 0.000 0.456 338 A N 0.550 123.377 122.820 0.011 0.000 1.940 338 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 338 A C 2.591 180.148 177.584 -0.046 0.000 1.176 338 A CA 1.508 53.560 52.037 0.025 0.000 0.631 338 A CB -0.753 18.307 19.000 0.101 0.000 0.814 338 A HN 0.239 nan 8.150 nan 0.000 0.446 339 V N -0.430 119.388 119.914 -0.161 0.000 2.515 339 V HA -0.185 3.933 4.120 -0.004 0.000 0.250 339 V C 2.692 178.652 176.094 -0.224 0.000 1.058 339 V CA 2.313 64.499 62.300 -0.190 0.000 1.064 339 V CB -1.079 30.621 31.823 -0.205 0.000 0.675 339 V HN 0.623 nan 8.190 nan 0.000 0.461 340 T N -0.584 113.809 114.554 -0.268 0.000 2.777 340 T HA -0.186 4.162 4.350 -0.004 0.000 0.266 340 T C 1.687 176.334 174.700 -0.088 0.000 1.040 340 T CA 1.542 63.562 62.100 -0.134 0.000 1.141 340 T CB -0.352 68.501 68.868 -0.026 0.000 0.868 340 T HN 0.472 nan 8.240 nan 0.000 0.444 341 D N 0.948 121.301 120.400 -0.078 0.000 2.106 341 D HA -0.105 4.533 4.640 -0.004 0.000 0.191 341 D C 2.316 178.564 176.300 -0.085 0.000 0.997 341 D CA 1.075 55.036 54.000 -0.064 0.000 0.834 341 D CB -0.434 40.349 40.800 -0.029 0.000 0.956 341 D HN 0.187 nan 8.370 nan 0.000 0.448 342 V N 1.623 121.463 119.914 -0.122 0.000 2.287 342 V HA -0.245 3.872 4.120 -0.004 0.000 0.248 342 V C 2.605 178.580 176.094 -0.197 0.000 1.053 342 V CA 1.298 63.473 62.300 -0.209 0.000 1.027 342 V CB -0.447 31.126 31.823 -0.417 0.000 0.646 342 V HN 0.198 nan 8.190 nan 0.000 0.447 343 I N -0.546 119.921 120.570 -0.171 0.000 2.264 343 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 343 I C 2.254 178.311 176.117 -0.100 0.000 1.111 343 I CA 1.738 62.965 61.300 -0.122 0.000 1.382 343 I CB -0.312 37.648 38.000 -0.067 0.000 1.060 343 I HN 0.262 nan 8.210 nan 0.000 0.418 344 I N 0.512 121.028 120.570 -0.089 0.000 2.233 344 I HA -0.218 3.949 4.170 -0.004 0.000 0.243 344 I C 2.249 178.323 176.117 -0.072 0.000 1.093 344 I CA 1.245 62.495 61.300 -0.083 0.000 1.380 344 I CB -0.297 37.654 38.000 -0.082 0.000 1.067 344 I HN 0.098 nan 8.210 nan 0.000 0.413 345 K N 0.653 121.014 120.400 -0.066 0.000 2.442 345 K HA -0.090 4.228 4.320 -0.004 0.000 0.198 345 K C 1.062 177.638 176.600 -0.041 0.000 1.042 345 K CA 0.691 56.950 56.287 -0.047 0.000 0.958 345 K CB -0.036 32.443 32.500 -0.035 0.000 0.766 345 K HN 0.352 nan 8.250 nan 0.000 0.474 346 N N 0.526 119.193 118.700 -0.055 0.000 2.378 346 N HA -0.002 4.736 4.740 -0.004 0.000 0.225 346 N C 0.518 176.000 175.510 -0.047 0.000 1.153 346 N CA 0.185 53.210 53.050 -0.041 0.000 1.134 346 N CB -0.619 37.842 38.487 -0.043 0.000 1.490 346 N HN 0.009 nan 8.380 nan 0.000 0.541 347 N N 1.398 120.064 118.700 -0.057 0.000 2.801 347 N HA -0.038 4.699 4.740 -0.004 0.000 0.202 347 N C -0.282 175.185 175.510 -0.072 0.000 1.584 347 N CA 0.545 53.557 53.050 -0.064 0.000 0.950 347 N CB -0.072 38.371 38.487 -0.074 0.000 1.206 347 N HN 0.281 nan 8.380 nan 0.000 0.466 348 L N 0.000 121.185 121.223 -0.064 0.000 2.949 348 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 348 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 348 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502