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 2pcr_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLKKYLEVAK IAALAGGQVL KENFGKVXXX XXXXXXXXXF VSYVDKTSEE DATA SEQUENCE RIKEVILKFF PDHEVVGEXX XXXXXXSEYR WFIDPLDGTK NYINGFPIFA DATA SEQUENCE VSVGLVKGEE PIVGAVYLPY FDKLYWGAKG LGAYVNGKRI KVKDNESLKH DATA SEQUENCE AGVVYGFPSX SRRDISIYLN IFKDVFYEVG SXRRPGAAAV DLCXVAEGIF DATA SEQUENCE DGXXEFEXKP WDITAGLVIL KEAGGVYTLV GEPFGVSDII AGNKALHDFI DATA SEQUENCE LQVAKKYXEV A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.298 175.510 -0.353 0.000 1.280 3 N CA 0.000 52.918 53.050 -0.220 0.000 0.885 3 N CB 0.000 38.235 38.487 -0.420 0.000 1.341 4 L N 1.800 123.064 121.223 0.069 0.000 2.034 4 L HA -0.153 4.187 4.340 -0.000 0.000 0.217 4 L C 1.852 178.800 176.870 0.130 0.000 1.077 4 L CA 2.001 56.989 54.840 0.246 0.000 0.769 4 L CB -0.189 41.993 42.059 0.205 0.000 0.890 4 L HN 0.155 nan 8.230 nan 0.000 0.435 5 K N -1.019 119.411 120.400 0.050 0.000 2.103 5 K HA -0.223 4.096 4.320 -0.000 0.000 0.207 5 K C 2.045 178.652 176.600 0.011 0.000 1.048 5 K CA 1.558 57.873 56.287 0.046 0.000 0.930 5 K CB -0.189 32.328 32.500 0.028 0.000 0.716 5 K HN 0.180 nan 8.250 nan 0.000 0.444 6 K N -0.031 120.329 120.400 -0.067 0.000 2.228 6 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 6 K C 1.830 178.512 176.600 0.137 0.000 1.051 6 K CA 1.033 57.308 56.287 -0.019 0.000 0.960 6 K CB -0.225 32.253 32.500 -0.036 0.000 0.743 6 K HN 0.161 nan 8.250 nan 0.000 0.458 7 Y N -0.059 120.340 120.300 0.165 0.000 2.263 7 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 7 Y C 1.921 177.962 175.900 0.234 0.000 1.130 7 Y CA 0.331 58.526 58.100 0.159 0.000 1.179 7 Y CB -0.632 37.800 38.460 -0.045 0.000 0.998 7 Y HN -0.048 nan 8.280 nan 0.000 0.532 8 L N 0.256 121.656 121.223 0.294 0.000 2.056 8 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 8 L C 2.059 178.968 176.870 0.066 0.000 1.078 8 L CA 1.860 56.826 54.840 0.211 0.000 0.749 8 L CB -0.595 41.588 42.059 0.206 0.000 0.901 8 L HN 0.010 nan 8.230 nan 0.000 0.433 9 E N -0.414 119.774 120.200 -0.019 0.000 2.077 9 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 9 E C 2.366 178.855 176.600 -0.186 0.000 0.989 9 E CA 1.447 57.752 56.400 -0.159 0.000 0.800 9 E CB -0.672 28.926 29.700 -0.170 0.000 0.746 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 V N 1.626 121.459 119.914 -0.134 0.000 2.295 10 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 10 V C 2.433 178.468 176.094 -0.098 0.000 1.049 10 V CA 1.850 63.989 62.300 -0.268 0.000 1.024 10 V CB -0.940 30.844 31.823 -0.065 0.000 0.648 10 V HN 0.260 nan 8.190 nan 0.000 0.447 11 A N -0.156 122.751 122.820 0.146 0.000 1.917 11 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 11 A C 2.284 179.914 177.584 0.078 0.000 1.182 11 A CA 2.150 54.329 52.037 0.237 0.000 0.633 11 A CB -0.470 18.801 19.000 0.452 0.000 0.819 11 A HN 0.563 nan 8.150 nan 0.000 0.448 12 K N -0.525 119.861 120.400 -0.024 0.000 2.026 12 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 12 K C 1.908 178.413 176.600 -0.160 0.000 1.048 12 K CA 1.581 57.792 56.287 -0.126 0.000 0.929 12 K CB -0.458 31.846 32.500 -0.326 0.000 0.713 12 K HN 0.558 nan 8.250 nan 0.000 0.439 13 I N 1.334 121.793 120.570 -0.185 0.000 2.163 13 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 13 I C 2.639 178.674 176.117 -0.137 0.000 1.085 13 I CA 1.185 62.374 61.300 -0.184 0.000 1.347 13 I CB -0.514 37.356 38.000 -0.217 0.000 1.044 13 I HN 0.153 nan 8.210 nan 0.000 0.408 14 A N 0.841 123.591 122.820 -0.116 0.000 1.883 14 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 14 A C 2.555 180.117 177.584 -0.036 0.000 1.186 14 A CA 2.144 54.132 52.037 -0.081 0.000 0.624 14 A CB -0.932 18.005 19.000 -0.105 0.000 0.822 14 A HN 0.456 nan 8.150 nan 0.000 0.444 15 A N -0.334 122.482 122.820 -0.006 0.000 1.877 15 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 15 A C 2.195 179.755 177.584 -0.040 0.000 1.186 15 A CA 1.528 53.593 52.037 0.048 0.000 0.620 15 A CB -0.642 18.428 19.000 0.116 0.000 0.822 15 A HN 0.484 nan 8.150 nan 0.000 0.443 16 L N -0.796 120.295 121.223 -0.221 0.000 2.012 16 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 16 L C 3.148 179.922 176.870 -0.160 0.000 1.073 16 L CA 1.155 55.754 54.840 -0.401 0.000 0.748 16 L CB -0.703 41.123 42.059 -0.389 0.000 0.891 16 L HN 0.458 nan 8.230 nan 0.000 0.431 17 A N 0.485 123.248 122.820 -0.094 0.000 1.865 17 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 17 A C 2.396 179.981 177.584 0.002 0.000 1.191 17 A CA 1.998 54.011 52.037 -0.041 0.000 0.623 17 A CB -1.431 17.544 19.000 -0.042 0.000 0.826 17 A HN 0.451 nan 8.150 nan 0.000 0.444 18 G N -1.048 107.760 108.800 0.013 0.000 2.448 18 G HA2 0.078 4.037 3.960 -0.000 0.000 0.219 18 G HA3 0.078 4.037 3.960 -0.000 0.000 0.219 18 G C 1.425 176.386 174.900 0.101 0.000 1.127 18 G CA 1.216 46.337 45.100 0.036 0.000 0.766 18 G HN 0.760 nan 8.290 nan 0.000 0.552 19 G N -0.097 108.811 108.800 0.181 0.000 2.443 19 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 19 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 19 G C 1.734 176.812 174.900 0.297 0.000 1.131 19 G CA 1.132 46.451 45.100 0.365 0.000 0.775 19 G HN 0.453 nan 8.290 nan 0.000 0.547 20 Q N 0.331 120.240 119.800 0.181 0.000 2.084 20 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 20 Q C 2.683 178.771 176.000 0.147 0.000 0.978 20 Q CA 1.235 57.128 55.803 0.150 0.000 0.844 20 Q CB -0.467 28.318 28.738 0.078 0.000 0.898 20 Q HN 0.284 nan 8.270 nan 0.000 0.426 21 V N 0.137 120.117 119.914 0.109 0.000 2.255 21 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 21 V C 2.149 178.333 176.094 0.150 0.000 1.051 21 V CA 1.610 63.965 62.300 0.093 0.000 1.018 21 V CB -0.679 31.147 31.823 0.005 0.000 0.641 21 V HN 0.297 nan 8.190 nan 0.000 0.445 22 L N -0.070 121.239 121.223 0.143 0.000 2.043 22 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 22 L C 2.414 179.536 176.870 0.420 0.000 1.075 22 L CA 2.003 56.962 54.840 0.199 0.000 0.752 22 L CB -0.950 41.213 42.059 0.173 0.000 0.891 22 L HN 0.329 nan 8.230 nan 0.000 0.432 23 K N 0.108 120.716 120.400 0.346 0.000 2.002 23 K HA -0.196 4.123 4.320 -0.000 0.000 0.209 23 K C 1.675 178.451 176.600 0.293 0.000 1.048 23 K CA 1.699 58.181 56.287 0.325 0.000 0.930 23 K CB -0.061 32.587 32.500 0.247 0.000 0.714 23 K HN 0.564 nan 8.250 nan 0.000 0.438 24 E N -0.672 119.668 120.200 0.233 0.000 2.512 24 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 24 E C 0.467 177.192 176.600 0.208 0.000 1.083 24 E CA 0.355 56.871 56.400 0.192 0.000 0.873 24 E CB 0.143 29.931 29.700 0.147 0.000 0.897 24 E HN 0.261 nan 8.360 nan 0.000 0.514 25 N N 0.205 119.072 118.700 0.279 0.000 2.166 25 N HA 0.058 4.798 4.740 -0.000 0.000 0.213 25 N C -0.604 175.051 175.510 0.240 0.000 1.222 25 N CA -0.247 52.966 53.050 0.272 0.000 0.900 25 N CB 0.387 39.076 38.487 0.337 0.000 1.055 25 N HN 0.098 nan 8.380 nan 0.000 0.515 26 F N 1.940 121.953 119.950 0.106 0.000 2.538 26 F HA 0.355 4.882 4.527 -0.000 0.000 0.371 26 F C 1.537 177.260 175.800 -0.128 0.000 1.087 26 F CA 1.233 59.121 58.000 -0.187 0.000 1.250 26 F CB 0.381 39.377 39.000 -0.005 0.000 1.110 26 F HN 0.309 nan 8.300 nan 0.000 0.570 27 G N 4.651 112.868 108.800 -0.973 0.000 2.317 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.227 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.227 27 G C 0.399 175.103 174.900 -0.325 0.000 1.042 27 G CA -0.019 44.692 45.100 -0.648 0.000 0.623 27 G HN 0.613 nan 8.290 nan 0.000 0.509 28 K N 2.766 123.049 120.400 -0.195 0.000 2.095 28 K HA 0.450 4.769 4.320 -0.000 0.000 0.258 28 K C 1.487 178.041 176.600 -0.076 0.000 1.120 28 K CA 0.142 56.378 56.287 -0.084 0.000 1.026 28 K CB 0.757 33.257 32.500 0.001 0.000 1.256 28 K HN 0.885 nan 8.250 nan 0.000 0.360 43 V N -2.422 117.026 119.914 -0.777 0.000 3.054 43 V HA 0.180 4.300 4.120 -0.000 0.000 0.227 43 V C 1.423 177.137 176.094 -0.633 0.000 1.252 43 V CA 1.095 63.061 62.300 -0.557 0.000 1.279 43 V CB -0.182 31.385 31.823 -0.426 0.000 1.118 43 V HN 0.643 nan 8.190 nan 0.000 0.504 44 S N 0.235 115.286 115.700 -1.083 0.000 2.400 44 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 44 S C 1.706 176.199 174.600 -0.178 0.000 1.025 44 S CA 2.381 60.306 58.200 -0.458 0.000 0.993 44 S CB -0.661 62.403 63.200 -0.228 0.000 0.808 44 S HN 0.770 nan 8.310 nan 0.000 0.478 45 Y N 2.303 122.505 120.300 -0.164 0.000 2.133 45 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 45 Y C 2.200 178.097 175.900 -0.005 0.000 1.134 45 Y CA 1.414 59.562 58.100 0.080 0.000 1.133 45 Y CB -0.476 38.156 38.460 0.287 0.000 0.987 45 Y HN 0.031 nan 8.280 nan 0.000 0.502 46 V N 0.940 120.801 119.914 -0.088 0.000 2.261 46 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 46 V C 2.326 178.270 176.094 -0.251 0.000 1.047 46 V CA 2.246 64.439 62.300 -0.177 0.000 1.015 46 V CB -0.849 30.941 31.823 -0.056 0.000 0.642 46 V HN 0.547 nan 8.190 nan 0.000 0.446 47 D N 0.277 120.537 120.400 -0.232 0.000 2.092 47 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 47 D C 2.189 178.378 176.300 -0.186 0.000 0.994 47 D CA 1.956 55.834 54.000 -0.204 0.000 0.828 47 D CB 0.088 40.776 40.800 -0.187 0.000 0.963 47 D HN 0.291 nan 8.370 nan 0.000 0.450 48 K N 0.010 120.298 120.400 -0.188 0.000 2.097 48 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 48 K C 2.104 178.584 176.600 -0.200 0.000 1.049 48 K CA 1.542 57.732 56.287 -0.162 0.000 0.933 48 K CB -0.591 31.842 32.500 -0.112 0.000 0.717 48 K HN 0.066 nan 8.250 nan 0.000 0.442 49 T N -0.525 113.833 114.554 -0.327 0.000 2.777 49 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 49 T C 1.901 176.481 174.700 -0.200 0.000 1.040 49 T CA 1.532 63.429 62.100 -0.338 0.000 1.141 49 T CB -0.445 68.053 68.868 -0.617 0.000 0.868 49 T HN 0.331 nan 8.240 nan 0.000 0.444 50 S N 0.827 116.419 115.700 -0.180 0.000 2.356 50 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 50 S C 2.124 176.674 174.600 -0.084 0.000 1.032 50 S CA 1.785 59.923 58.200 -0.103 0.000 1.005 50 S CB -0.357 62.788 63.200 -0.092 0.000 0.867 50 S HN 0.621 nan 8.310 nan 0.000 0.449 51 E N 0.383 120.522 120.200 -0.101 0.000 2.070 51 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 51 E C 1.992 178.544 176.600 -0.080 0.000 1.004 51 E CA 1.631 57.979 56.400 -0.087 0.000 0.805 51 E CB -0.263 29.373 29.700 -0.107 0.000 0.744 51 E HN 0.690 nan 8.360 nan 0.000 0.451 52 E N -0.187 119.960 120.200 -0.089 0.000 2.110 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 52 E C 2.260 178.820 176.600 -0.065 0.000 0.988 52 E CA 0.947 57.302 56.400 -0.075 0.000 0.804 52 E CB -0.016 29.639 29.700 -0.076 0.000 0.745 52 E HN 0.088 nan 8.360 nan 0.000 0.458 53 R N 0.440 120.901 120.500 -0.064 0.000 2.073 53 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 53 R C 2.170 178.439 176.300 -0.052 0.000 1.120 53 R CA 0.882 56.951 56.100 -0.051 0.000 0.967 53 R CB -0.047 30.227 30.300 -0.043 0.000 0.862 53 R HN 0.129 nan 8.270 nan 0.000 0.436 54 I N 0.359 120.897 120.570 -0.053 0.000 2.179 54 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 54 I C 2.386 178.448 176.117 -0.091 0.000 1.088 54 I CA 1.340 62.605 61.300 -0.058 0.000 1.357 54 I CB -0.269 37.713 38.000 -0.030 0.000 1.051 54 I HN 0.157 nan 8.210 nan 0.000 0.409 55 K N 0.822 121.173 120.400 -0.082 0.000 2.097 55 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 55 K C 2.060 178.604 176.600 -0.094 0.000 1.049 55 K CA 1.680 57.911 56.287 -0.094 0.000 0.933 55 K CB 0.036 32.493 32.500 -0.071 0.000 0.717 55 K HN 0.120 nan 8.250 nan 0.000 0.442 56 E N 0.298 120.453 120.200 -0.075 0.000 2.028 56 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 56 E C 1.748 178.311 176.600 -0.062 0.000 0.988 56 E CA 1.583 57.944 56.400 -0.066 0.000 0.799 56 E CB -0.252 29.415 29.700 -0.055 0.000 0.755 56 E HN 0.109 nan 8.360 nan 0.000 0.447 57 V N 1.007 120.893 119.914 -0.046 0.000 2.255 57 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 57 V C 2.473 178.586 176.094 0.031 0.000 1.051 57 V CA 2.052 64.365 62.300 0.020 0.000 1.018 57 V CB -0.553 31.270 31.823 -0.002 0.000 0.641 57 V HN 0.317 nan 8.190 nan 0.000 0.445 58 I N -0.246 120.240 120.570 -0.141 0.000 2.069 58 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 58 I C 2.335 178.383 176.117 -0.115 0.000 1.053 58 I CA 1.913 63.046 61.300 -0.278 0.000 1.311 58 I CB -0.514 37.100 38.000 -0.642 0.000 1.030 58 I HN 0.241 nan 8.210 nan 0.000 0.398 59 L N 0.211 121.366 121.223 -0.112 0.000 2.349 59 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 59 L C 2.412 179.224 176.870 -0.097 0.000 1.130 59 L CA 0.982 55.785 54.840 -0.061 0.000 0.791 59 L CB -0.588 41.440 42.059 -0.051 0.000 0.918 59 L HN 0.223 nan 8.230 nan 0.000 0.444 60 K N 0.023 120.350 120.400 -0.122 0.000 2.116 60 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 60 K C 1.667 178.006 176.600 -0.434 0.000 1.052 60 K CA 1.448 57.586 56.287 -0.248 0.000 0.952 60 K CB -0.102 32.241 32.500 -0.262 0.000 0.729 60 K HN 0.085 nan 8.250 nan 0.000 0.446 61 F N -1.418 118.256 119.950 -0.460 0.000 2.530 61 F HA 0.205 4.732 4.527 -0.000 0.000 0.292 61 F C 0.105 175.191 175.800 -1.190 0.000 1.109 61 F CA 0.237 57.731 58.000 -0.843 0.000 1.450 61 F CB 0.376 38.722 39.000 -1.090 0.000 1.114 61 F HN -0.191 nan 8.300 nan 0.000 0.560 62 F N -0.395 119.531 119.950 -0.039 0.000 2.710 62 F HA 0.379 4.906 4.527 -0.000 0.000 0.345 62 F C -2.062 173.647 175.800 -0.153 0.000 1.362 62 F CA -2.849 55.013 58.000 -0.230 0.000 1.175 62 F CB 0.182 38.814 39.000 -0.613 0.000 1.561 62 F HN -0.220 nan 8.300 nan 0.000 0.593 63 P HA -0.198 nan 4.420 nan 0.000 0.217 63 P C 1.257 178.612 177.300 0.091 0.000 1.148 63 P CA 1.472 64.583 63.100 0.019 0.000 0.828 63 P CB 0.380 32.069 31.700 -0.017 0.000 0.783 64 D N -2.564 117.920 120.400 0.140 0.000 2.323 64 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 64 D C 0.604 177.114 176.300 0.350 0.000 0.973 64 D CA 0.225 54.354 54.000 0.214 0.000 0.874 64 D CB -0.257 40.682 40.800 0.232 0.000 0.930 64 D HN 0.290 nan 8.370 nan 0.000 0.521 65 H N 0.159 119.379 119.070 0.250 0.000 2.671 65 H HA 0.188 4.744 4.556 -0.000 0.000 0.372 65 H C 0.091 175.552 175.328 0.221 0.000 1.227 65 H CA -0.331 55.894 56.048 0.295 0.000 1.426 65 H CB 0.857 30.904 29.762 0.476 0.000 1.480 65 H HN 0.029 nan 8.280 nan 0.000 0.611 66 E N 1.189 121.590 120.200 0.335 0.000 2.195 66 E HA 0.334 4.684 4.350 -0.000 0.000 0.271 66 E C -1.402 175.301 176.600 0.173 0.000 0.923 66 E CA -0.752 55.751 56.400 0.171 0.000 0.790 66 E CB 1.555 31.294 29.700 0.064 0.000 1.155 66 E HN 0.198 nan 8.360 nan 0.000 0.402 67 V N 4.051 124.011 119.914 0.076 0.000 2.547 67 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 67 V C -0.236 175.809 176.094 -0.082 0.000 1.040 67 V CA -0.546 61.776 62.300 0.036 0.000 0.913 67 V CB 1.634 33.459 31.823 0.004 0.000 0.992 67 V HN 0.520 nan 8.190 nan 0.000 0.449 68 V N 1.848 121.660 119.914 -0.171 0.000 3.130 68 V HA 1.059 5.179 4.120 -0.000 0.000 0.310 68 V C 0.169 176.199 176.094 -0.106 0.000 1.158 68 V CA -0.041 62.126 62.300 -0.221 0.000 1.029 68 V CB 1.819 33.316 31.823 -0.543 0.000 1.057 68 V HN 1.352 nan 8.190 nan 0.000 0.436 69 G N 1.689 110.396 108.800 -0.156 0.000 2.402 69 G HA2 0.499 4.459 3.960 -0.000 0.000 0.666 69 G HA3 0.499 4.459 3.960 -0.000 0.000 0.666 69 G C -1.172 173.163 174.900 -0.943 0.000 1.402 69 G CA 0.140 44.863 45.100 -0.628 0.000 0.920 69 G HN 1.605 nan 8.290 nan 0.000 0.651 80 E N 0.259 120.395 120.200 -0.107 0.000 3.680 80 E HA -0.233 4.117 4.350 -0.000 0.000 0.309 80 E C -1.053 175.225 176.600 -0.537 0.000 0.793 80 E CA 1.528 57.770 56.400 -0.264 0.000 1.083 80 E CB -1.346 28.212 29.700 -0.237 0.000 1.548 80 E HN 0.658 nan 8.360 nan 0.000 0.456 81 Y N -0.607 119.540 120.300 -0.256 0.000 2.287 81 Y HA 0.468 5.017 4.550 -0.000 0.000 0.325 81 Y C -0.161 175.514 175.900 -0.375 0.000 1.139 81 Y CA -0.650 57.143 58.100 -0.512 0.000 1.167 81 Y CB 1.386 39.183 38.460 -1.105 0.000 1.158 81 Y HN -0.097 nan 8.280 nan 0.000 0.434 82 R N 1.995 122.375 120.500 -0.199 0.000 2.562 82 R HA 0.484 4.824 4.340 -0.000 0.000 0.298 82 R C -1.734 174.454 176.300 -0.186 0.000 0.961 82 R CA -0.812 55.203 56.100 -0.143 0.000 0.881 82 R CB 1.905 32.112 30.300 -0.155 0.000 1.159 82 R HN 0.538 nan 8.270 nan 0.000 0.450 83 W N 3.144 124.358 121.300 -0.144 0.000 2.376 83 W HA 0.368 5.028 4.660 -0.000 0.000 0.312 83 W C -0.719 175.709 176.519 -0.151 0.000 1.060 83 W CA -0.321 57.007 57.345 -0.030 0.000 1.221 83 W CB 0.797 30.275 29.460 0.030 0.000 1.281 83 W HN 0.396 nan 8.180 nan 0.000 0.456 84 F N 5.834 125.963 119.950 0.297 0.000 2.385 84 F HA 0.463 4.990 4.527 -0.000 0.000 0.360 84 F C 0.624 176.620 175.800 0.327 0.000 1.122 84 F CA -1.028 57.163 58.000 0.317 0.000 1.090 84 F CB 0.577 39.751 39.000 0.290 0.000 1.150 84 F HN 0.101 nan 8.300 nan 0.000 0.472 85 I N -0.108 120.693 120.570 0.385 0.000 2.569 85 I HA 0.624 4.794 4.170 -0.000 0.000 0.296 85 I C -1.376 174.878 176.117 0.230 0.000 1.028 85 I CA -0.738 60.733 61.300 0.285 0.000 1.082 85 I CB 2.263 40.364 38.000 0.168 0.000 1.264 85 I HN 0.282 nan 8.210 nan 0.000 0.429 86 D N 6.490 127.019 120.400 0.215 0.000 2.462 86 D HA 0.420 5.060 4.640 -0.000 0.000 0.245 86 D C -2.125 174.227 176.300 0.087 0.000 1.122 86 D CA -2.142 51.956 54.000 0.164 0.000 0.864 86 D CB 2.536 43.488 40.800 0.253 0.000 1.098 86 D HN 0.301 nan 8.370 nan 0.000 0.541 87 P HA 0.009 nan 4.420 nan 0.000 0.218 87 P C 0.087 177.372 177.300 -0.025 0.000 1.149 87 P CA 0.628 63.714 63.100 -0.023 0.000 0.817 87 P CB 0.500 32.150 31.700 -0.083 0.000 0.785 88 L N -0.644 120.566 121.223 -0.022 0.000 2.666 88 L HA 0.327 4.667 4.340 -0.000 0.000 0.258 88 L C -1.567 175.324 176.870 0.034 0.000 0.991 88 L CA -0.739 54.078 54.840 -0.038 0.000 0.916 88 L CB 1.359 43.303 42.059 -0.190 0.000 1.199 88 L HN -0.272 nan 8.230 nan 0.000 0.439 89 D N 3.055 123.516 120.400 0.102 0.000 2.249 89 D HA 0.619 5.258 4.640 -0.000 0.000 0.246 89 D C 0.854 177.248 176.300 0.157 0.000 1.114 89 D CA 1.307 55.380 54.000 0.120 0.000 0.854 89 D CB 1.484 42.354 40.800 0.117 0.000 1.132 89 D HN 0.753 nan 8.370 nan 0.000 0.461 90 G N 2.520 111.404 108.800 0.140 0.000 2.145 90 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.176 90 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.176 90 G C 1.142 176.157 174.900 0.192 0.000 1.013 90 G CA 0.273 45.487 45.100 0.190 0.000 0.689 90 G HN 0.556 nan 8.290 nan 0.000 0.506 91 T N 0.777 115.398 114.554 0.112 0.000 2.565 91 T HA -0.224 4.125 4.350 -0.000 0.000 0.265 91 T C 2.348 177.126 174.700 0.130 0.000 1.082 91 T CA 1.852 64.001 62.100 0.081 0.000 1.173 91 T CB -0.222 68.666 68.868 0.033 0.000 0.864 91 T HN 0.590 nan 8.240 nan 0.000 0.425 92 K N 0.900 121.361 120.400 0.102 0.000 2.103 92 K HA -0.087 4.232 4.320 -0.000 0.000 0.207 92 K C 2.308 178.988 176.600 0.133 0.000 1.048 92 K CA 1.475 57.817 56.287 0.091 0.000 0.930 92 K CB -0.330 32.202 32.500 0.054 0.000 0.716 92 K HN 0.475 nan 8.250 nan 0.000 0.444 93 N N -0.069 118.753 118.700 0.202 0.000 2.142 93 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 93 N C 1.837 177.521 175.510 0.289 0.000 1.023 93 N CA 0.796 54.032 53.050 0.310 0.000 0.852 93 N CB -0.159 38.587 38.487 0.432 0.000 0.998 93 N HN 0.174 nan 8.380 nan 0.000 0.424 94 Y N 1.968 122.319 120.300 0.084 0.000 2.165 94 Y HA -0.157 4.392 4.550 -0.000 0.000 0.286 94 Y C 2.012 177.895 175.900 -0.028 0.000 1.155 94 Y CA 1.425 59.466 58.100 -0.099 0.000 1.164 94 Y CB -0.145 38.122 38.460 -0.321 0.000 0.978 94 Y HN 0.025 nan 8.280 nan 0.000 0.513 95 I N 0.171 120.785 120.570 0.073 0.000 2.394 95 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 95 I C 1.684 177.759 176.117 -0.069 0.000 1.136 95 I CA 1.729 63.021 61.300 -0.012 0.000 1.425 95 I CB -0.476 37.555 38.000 0.051 0.000 1.079 95 I HN 0.340 nan 8.210 nan 0.000 0.425 96 N N 0.176 118.874 118.700 -0.003 0.000 2.416 96 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 96 N C 1.230 176.731 175.510 -0.015 0.000 1.036 96 N CA 0.674 53.725 53.050 0.001 0.000 0.901 96 N CB 0.362 38.878 38.487 0.048 0.000 0.976 96 N HN 0.457 nan 8.380 nan 0.000 0.444 97 G N 0.660 109.449 108.800 -0.018 0.000 2.144 97 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 97 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 97 G C -0.286 174.818 174.900 0.340 0.000 0.988 97 G CA -0.529 44.550 45.100 -0.035 0.000 0.659 97 G HN 0.294 nan 8.290 nan 0.000 0.522 98 F N 3.508 123.563 119.950 0.175 0.000 2.413 98 F HA 0.537 5.064 4.527 -0.000 0.000 0.359 98 F C -0.344 175.585 175.800 0.214 0.000 1.122 98 F CA -2.441 55.641 58.000 0.137 0.000 1.160 98 F CB 1.270 40.325 39.000 0.091 0.000 1.146 98 F HN -0.057 nan 8.300 nan 0.000 0.514 99 P HA -0.189 nan 4.420 nan 0.000 0.227 99 P C 0.465 177.452 177.300 -0.522 0.000 1.145 99 P CA 0.987 63.657 63.100 -0.716 0.000 0.769 99 P CB -0.094 30.553 31.700 -1.754 0.000 0.769 100 I N 1.929 122.207 120.570 -0.485 0.000 2.293 100 I HA 0.153 4.322 4.170 -0.000 0.000 0.299 100 I C 0.313 176.478 176.117 0.079 0.000 1.153 100 I CA -0.079 61.081 61.300 -0.233 0.000 1.302 100 I CB -1.643 36.204 38.000 -0.255 0.000 1.460 100 I HN -0.089 nan 8.210 nan 0.000 0.552 101 F N 3.464 123.410 119.950 -0.006 0.000 2.719 101 F HA 0.890 5.417 4.527 -0.000 0.000 0.309 101 F C -0.848 174.969 175.800 0.028 0.000 1.138 101 F CA -1.019 57.007 58.000 0.042 0.000 0.943 101 F CB 1.213 40.292 39.000 0.131 0.000 1.304 101 F HN 0.288 nan 8.300 nan 0.000 0.445 102 A N 0.626 123.572 122.820 0.211 0.000 2.493 102 A HA 0.820 5.140 4.320 -0.000 0.000 0.300 102 A C -2.304 175.382 177.584 0.170 0.000 1.152 102 A CA -0.785 51.322 52.037 0.117 0.000 0.643 102 A CB 1.388 20.411 19.000 0.038 0.000 1.316 102 A HN 1.156 nan 8.150 nan 0.000 0.469 103 V N 0.788 120.807 119.914 0.176 0.000 2.487 103 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 103 V C -0.039 176.170 176.094 0.191 0.000 1.028 103 V CA -0.363 62.044 62.300 0.179 0.000 0.860 103 V CB 1.632 33.578 31.823 0.207 0.000 0.991 103 V HN 0.936 nan 8.190 nan 0.000 0.427 104 S N 3.963 119.771 115.700 0.180 0.000 2.478 104 S HA 0.769 5.239 4.470 -0.000 0.000 0.312 104 S C -1.000 173.739 174.600 0.232 0.000 1.094 104 S CA -0.441 57.877 58.200 0.197 0.000 1.081 104 S CB 1.368 64.675 63.200 0.179 0.000 1.007 104 S HN 0.493 nan 8.310 nan 0.000 0.475 105 V N 4.427 124.495 119.914 0.258 0.000 2.419 105 V HA 0.728 4.848 4.120 -0.000 0.000 0.287 105 V C 0.526 176.840 176.094 0.366 0.000 1.017 105 V CA -0.487 62.012 62.300 0.331 0.000 0.844 105 V CB 1.247 33.256 31.823 0.309 0.000 1.011 105 V HN 0.944 nan 8.190 nan 0.000 0.429 106 G N 3.573 112.596 108.800 0.372 0.000 2.542 106 G HA2 0.695 4.655 3.960 -0.000 0.000 0.311 106 G HA3 0.695 4.655 3.960 -0.000 0.000 0.311 106 G C -1.734 173.206 174.900 0.067 0.000 1.298 106 G CA -0.701 44.535 45.100 0.226 0.000 0.973 106 G HN 0.553 nan 8.290 nan 0.000 0.487 107 L N 2.250 123.309 121.223 -0.274 0.000 2.307 107 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 107 L C -0.763 175.908 176.870 -0.332 0.000 1.023 107 L CA -0.743 53.665 54.840 -0.720 0.000 0.810 107 L CB 2.060 43.337 42.059 -1.304 0.000 1.231 107 L HN 0.278 nan 8.230 nan 0.000 0.423 108 V N 5.148 124.910 119.914 -0.254 0.000 2.487 108 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 108 V C -0.324 175.647 176.094 -0.205 0.000 1.028 108 V CA -0.806 61.432 62.300 -0.103 0.000 0.860 108 V CB 1.640 33.525 31.823 0.103 0.000 0.991 108 V HN 0.745 nan 8.190 nan 0.000 0.427 109 K N 3.426 123.697 120.400 -0.215 0.000 2.240 109 K HA 0.605 4.925 4.320 -0.000 0.000 0.271 109 K C 1.029 177.471 176.600 -0.264 0.000 1.018 109 K CA 0.650 56.709 56.287 -0.381 0.000 0.874 109 K CB 1.172 33.464 32.500 -0.348 0.000 1.098 109 K HN 0.941 nan 8.250 nan 0.000 0.458 110 G N 4.027 112.647 108.800 -0.299 0.000 2.677 110 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.321 110 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.321 110 G C 0.386 175.218 174.900 -0.113 0.000 1.181 110 G CA 0.598 45.588 45.100 -0.182 0.000 0.965 110 G HN 0.730 nan 8.290 nan 0.000 0.548 111 E N 1.057 121.247 120.200 -0.017 0.000 2.714 111 E HA 0.261 4.611 4.350 -0.000 0.000 0.219 111 E C 0.207 176.921 176.600 0.190 0.000 0.979 111 E CA 0.087 56.574 56.400 0.146 0.000 1.092 111 E CB 1.069 30.883 29.700 0.191 0.000 1.049 111 E HN 0.543 nan 8.360 nan 0.000 0.487 112 E N 2.277 122.519 120.200 0.070 0.000 2.158 112 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 112 E C -2.715 173.903 176.600 0.030 0.000 0.911 112 E CA -2.646 53.784 56.400 0.049 0.000 0.767 112 E CB 1.497 31.203 29.700 0.010 0.000 1.120 112 E HN -0.217 nan 8.360 nan 0.000 0.405 113 P HA 0.085 nan 4.420 nan 0.000 0.276 113 P C 0.009 177.312 177.300 0.006 0.000 1.253 113 P CA 0.266 63.375 63.100 0.016 0.000 0.766 113 P CB 0.367 32.074 31.700 0.012 0.000 0.845 114 I N 0.713 121.266 120.570 -0.029 0.000 4.471 114 I HA 0.290 4.459 4.170 -0.000 0.000 0.326 114 I C -0.307 175.817 176.117 0.011 0.000 1.300 114 I CA 0.043 61.338 61.300 -0.008 0.000 1.237 114 I CB 0.658 38.645 38.000 -0.021 0.000 1.195 114 I HN -0.092 nan 8.210 nan 0.000 0.427 115 V N 1.660 121.556 119.914 -0.031 0.000 2.841 115 V HA 0.866 4.985 4.120 -0.000 0.000 0.310 115 V C -0.159 175.980 176.094 0.074 0.000 1.090 115 V CA -0.415 61.905 62.300 0.033 0.000 0.930 115 V CB 1.660 33.470 31.823 -0.021 0.000 1.014 115 V HN 0.342 nan 8.190 nan 0.000 0.425 116 G N 2.110 111.012 108.800 0.169 0.000 2.740 116 G HA2 0.787 4.747 3.960 -0.000 0.000 0.296 116 G HA3 0.787 4.747 3.960 -0.000 0.000 0.296 116 G C -1.219 173.853 174.900 0.287 0.000 1.439 116 G CA -0.118 45.101 45.100 0.198 0.000 1.066 116 G HN 1.188 nan 8.290 nan 0.000 0.527 117 A N 1.443 124.436 122.820 0.288 0.000 2.375 117 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 117 A C -1.119 176.640 177.584 0.292 0.000 1.066 117 A CA -0.546 51.684 52.037 0.322 0.000 0.722 117 A CB 1.881 21.042 19.000 0.269 0.000 1.206 117 A HN 1.205 nan 8.150 nan 0.000 0.435 118 V N 3.052 123.166 119.914 0.334 0.000 2.444 118 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 118 V C -1.235 175.104 176.094 0.407 0.000 1.022 118 V CA -0.523 61.953 62.300 0.294 0.000 0.850 118 V CB 1.476 33.406 31.823 0.179 0.000 0.992 118 V HN 0.813 nan 8.190 nan 0.000 0.426 119 Y N 5.562 125.974 120.300 0.187 0.000 2.364 119 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 119 Y C -0.845 175.134 175.900 0.132 0.000 0.975 119 Y CA -1.492 56.711 58.100 0.171 0.000 1.089 119 Y CB 1.837 40.372 38.460 0.125 0.000 1.192 119 Y HN 0.504 nan 8.280 nan 0.000 0.454 120 L N 9.932 130.896 121.223 -0.432 0.000 2.371 120 L HA 0.426 4.766 4.340 -0.000 0.000 0.262 120 L C -1.855 174.543 176.870 -0.786 0.000 1.054 120 L CA -1.741 52.837 54.840 -0.438 0.000 0.924 120 L CB 1.141 43.141 42.059 -0.099 0.000 1.295 120 L HN 0.535 nan 8.230 nan 0.000 0.441 121 P HA -0.300 nan 4.420 nan 0.000 0.217 121 P C 1.436 178.543 177.300 -0.322 0.000 1.158 121 P CA 1.563 64.359 63.100 -0.507 0.000 0.887 121 P CB 0.062 31.786 31.700 0.040 0.000 0.792 122 Y N -0.937 119.016 120.300 -0.579 0.000 2.145 122 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 122 Y C 1.918 177.498 175.900 -0.533 0.000 1.145 122 Y CA 1.676 59.409 58.100 -0.612 0.000 1.148 122 Y CB -0.872 36.994 38.460 -0.990 0.000 0.981 122 Y HN -0.165 nan 8.280 nan 0.000 0.507 123 F N 0.330 120.189 119.950 -0.151 0.000 2.780 123 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 123 F C 0.835 176.551 175.800 -0.140 0.000 1.146 123 F CA 1.015 58.950 58.000 -0.109 0.000 1.428 123 F CB -0.448 38.523 39.000 -0.050 0.000 1.115 123 F HN 0.008 nan 8.300 nan 0.000 0.583 124 D N 1.024 121.388 120.400 -0.061 0.000 2.689 124 D HA -0.243 4.396 4.640 -0.000 0.000 0.237 124 D C -0.617 175.752 176.300 0.116 0.000 1.148 124 D CA 0.549 54.560 54.000 0.018 0.000 0.656 124 D CB -0.936 39.903 40.800 0.064 0.000 1.050 124 D HN 0.090 nan 8.370 nan 0.000 0.426 125 K N 0.324 120.753 120.400 0.048 0.000 2.358 125 K HA 0.624 4.944 4.320 -0.000 0.000 0.260 125 K C -0.858 175.860 176.600 0.198 0.000 0.956 125 K CA -0.876 55.452 56.287 0.068 0.000 0.834 125 K CB 1.488 33.977 32.500 -0.018 0.000 1.102 125 K HN 0.183 nan 8.250 nan 0.000 0.431 126 L N 4.853 126.234 121.223 0.264 0.000 2.294 126 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 126 L C -1.602 175.490 176.870 0.370 0.000 1.015 126 L CA -0.361 54.743 54.840 0.441 0.000 0.831 126 L CB 0.205 42.486 42.059 0.370 0.000 1.217 126 L HN 0.507 nan 8.230 nan 0.000 0.420 127 Y N 4.933 125.449 120.300 0.360 0.000 2.320 127 Y HA 0.668 5.218 4.550 -0.000 0.000 0.324 127 Y C -0.228 175.943 175.900 0.450 0.000 1.190 127 Y CA -0.011 58.260 58.100 0.285 0.000 1.215 127 Y CB 1.167 39.712 38.460 0.141 0.000 1.221 127 Y HN 0.610 nan 8.280 nan 0.000 0.486 128 W N 0.275 121.752 121.300 0.295 0.000 3.275 128 W HA 0.735 5.395 4.660 -0.000 0.000 0.306 128 W C -1.088 175.597 176.519 0.277 0.000 1.259 128 W CA -1.740 55.754 57.345 0.247 0.000 1.194 128 W CB 1.148 30.722 29.460 0.190 0.000 1.375 128 W HN 0.834 nan 8.180 nan 0.000 0.564 129 G N -0.010 109.059 108.800 0.449 0.000 2.601 129 G HA2 0.806 4.766 3.960 -0.000 0.000 0.291 129 G HA3 0.806 4.766 3.960 -0.000 0.000 0.291 129 G C -2.318 172.751 174.900 0.282 0.000 1.456 129 G CA -0.114 45.162 45.100 0.293 0.000 0.804 129 G HN 1.212 nan 8.290 nan 0.000 0.499 130 A N 0.358 123.316 122.820 0.231 0.000 2.515 130 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 130 A C -0.129 177.532 177.584 0.129 0.000 1.059 130 A CA -0.717 51.432 52.037 0.186 0.000 0.698 130 A CB 1.664 20.799 19.000 0.225 0.000 1.289 130 A HN 1.005 nan 8.150 nan 0.000 0.404 131 K N 0.834 121.292 120.400 0.098 0.000 2.504 131 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 131 K C 1.195 177.839 176.600 0.073 0.000 1.025 131 K CA 1.652 57.982 56.287 0.071 0.000 1.093 131 K CB -0.152 32.383 32.500 0.057 0.000 0.873 131 K HN 2.091 nan 8.250 nan 0.000 0.483 132 G N 3.498 112.329 108.800 0.052 0.000 2.166 132 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 132 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 132 G C 0.402 175.340 174.900 0.065 0.000 0.986 132 G CA 0.611 45.739 45.100 0.048 0.000 0.683 132 G HN 0.617 nan 8.290 nan 0.000 0.527 133 L N -0.544 120.731 121.223 0.087 0.000 2.920 133 L HA 0.524 4.864 4.340 -0.000 0.000 0.257 133 L C 1.415 178.348 176.870 0.105 0.000 1.150 133 L CA 0.354 55.274 54.840 0.133 0.000 0.959 133 L CB 0.355 42.538 42.059 0.207 0.000 1.321 133 L HN 1.114 nan 8.230 nan 0.000 0.555 134 G N 0.876 109.669 108.800 -0.012 0.000 2.661 134 G HA2 0.124 4.084 3.960 -0.000 0.000 0.685 134 G HA3 0.124 4.084 3.960 -0.000 0.000 0.685 134 G C -0.941 173.749 174.900 -0.351 0.000 1.298 134 G CA -0.422 44.539 45.100 -0.231 0.000 0.855 134 G HN 0.323 nan 8.290 nan 0.000 0.560 135 A N -0.134 122.328 122.820 -0.598 0.000 2.365 135 A HA 0.986 5.305 4.320 -0.000 0.000 0.318 135 A C -0.898 176.162 177.584 -0.873 0.000 1.091 135 A CA -0.510 51.230 52.037 -0.495 0.000 0.763 135 A CB 1.243 20.112 19.000 -0.218 0.000 1.248 135 A HN 1.604 nan 8.150 nan 0.000 0.442 136 Y N -0.391 119.547 120.300 -0.602 0.000 2.638 136 Y HA 0.685 5.235 4.550 -0.000 0.000 0.339 136 Y C -0.315 175.242 175.900 -0.571 0.000 1.084 136 Y CA -1.153 56.514 58.100 -0.721 0.000 1.068 136 Y CB 2.160 39.845 38.460 -1.292 0.000 1.294 136 Y HN 0.596 nan 8.280 nan 0.000 0.480 137 V N 2.173 121.952 119.914 -0.224 0.000 2.462 137 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 137 V C -0.746 175.316 176.094 -0.053 0.000 1.020 137 V CA -0.838 61.278 62.300 -0.306 0.000 0.857 137 V CB 0.608 32.044 31.823 -0.646 0.000 1.013 137 V HN 0.936 nan 8.190 nan 0.000 0.431 138 N N 4.967 123.775 118.700 0.179 0.000 2.725 138 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 138 N C 0.784 176.432 175.510 0.231 0.000 1.031 138 N CA 0.634 53.817 53.050 0.221 0.000 0.720 138 N CB -0.736 37.801 38.487 0.082 0.000 0.930 138 N HN 1.693 nan 8.380 nan 0.000 0.543 139 G N 0.229 109.272 108.800 0.406 0.000 2.272 139 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.280 139 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.280 139 G C -0.232 174.754 174.900 0.143 0.000 1.067 139 G CA 0.788 46.046 45.100 0.264 0.000 0.902 139 G HN 0.544 nan 8.290 nan 0.000 0.500 140 K N -0.543 119.935 120.400 0.131 0.000 2.613 140 K HA 0.468 4.788 4.320 -0.000 0.000 0.248 140 K C 0.400 177.030 176.600 0.050 0.000 0.959 140 K CA -1.179 55.158 56.287 0.084 0.000 0.855 140 K CB 0.956 33.460 32.500 0.006 0.000 1.143 140 K HN 0.161 nan 8.250 nan 0.000 0.437 141 R N 4.206 124.732 120.500 0.044 0.000 2.502 141 R HA 0.125 4.465 4.340 -0.000 0.000 0.292 141 R C -0.175 175.994 176.300 -0.218 0.000 0.998 141 R CA 0.383 56.325 56.100 -0.263 0.000 1.056 141 R CB -0.129 30.059 30.300 -0.187 0.000 0.939 141 R HN 0.624 nan 8.270 nan 0.000 0.411 142 I N 0.284 120.683 120.570 -0.286 0.000 2.957 142 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 142 I C -0.948 175.082 176.117 -0.146 0.000 1.063 142 I CA -1.188 60.017 61.300 -0.158 0.000 1.033 142 I CB 2.484 40.430 38.000 -0.090 0.000 1.230 142 I HN 0.645 nan 8.210 nan 0.000 0.447 143 K N 2.254 122.603 120.400 -0.085 0.000 2.568 143 K HA 0.561 4.881 4.320 -0.000 0.000 0.273 143 K C -0.939 175.639 176.600 -0.037 0.000 0.951 143 K CA -0.958 55.288 56.287 -0.069 0.000 0.854 143 K CB 2.035 34.492 32.500 -0.071 0.000 1.424 143 K HN 0.663 nan 8.250 nan 0.000 0.427 144 V N -0.766 119.134 119.914 -0.024 0.000 3.096 144 V HA 0.192 4.312 4.120 -0.000 0.000 0.306 144 V C 0.294 176.383 176.094 -0.008 0.000 1.088 144 V CA -0.411 61.886 62.300 -0.004 0.000 1.129 144 V CB 0.211 32.040 31.823 0.010 0.000 1.014 144 V HN 0.940 nan 8.190 nan 0.000 0.486 145 K N 1.142 121.542 120.400 0.000 0.000 2.107 145 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 145 K C -0.757 175.844 176.600 0.000 0.000 1.012 145 K CA -0.664 55.619 56.287 -0.007 0.000 0.920 145 K CB 0.849 33.343 32.500 -0.011 0.000 1.033 145 K HN 0.741 nan 8.250 nan 0.000 0.478 146 D N 0.904 121.299 120.400 -0.008 0.000 2.210 146 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 146 D C -0.709 175.593 176.300 0.002 0.000 1.062 146 D CA -0.159 53.838 54.000 -0.004 0.000 0.891 146 D CB 1.412 42.205 40.800 -0.013 0.000 1.186 146 D HN 0.591 nan 8.370 nan 0.000 0.432 147 N N 0.192 118.900 118.700 0.013 0.000 2.321 147 N HA 0.217 4.956 4.740 -0.000 0.000 0.290 147 N C -0.055 175.467 175.510 0.019 0.000 1.212 147 N CA -0.461 52.602 53.050 0.022 0.000 0.767 147 N CB 2.724 41.234 38.487 0.037 0.000 1.494 147 N HN 0.463 nan 8.380 nan 0.000 0.479 148 E N 0.364 120.581 120.200 0.028 0.000 3.844 148 E HA 0.321 4.670 4.350 -0.000 0.000 0.201 148 E C -0.781 175.827 176.600 0.013 0.000 1.278 148 E CA -0.246 56.167 56.400 0.021 0.000 1.565 148 E CB 0.205 29.921 29.700 0.027 0.000 1.543 148 E HN 0.433 nan 8.360 nan 0.000 0.584 149 S N 1.918 117.651 115.700 0.054 0.000 2.489 149 S HA 0.195 4.665 4.470 -0.000 0.000 0.277 149 S C 0.726 175.282 174.600 -0.073 0.000 1.230 149 S CA -0.469 57.719 58.200 -0.018 0.000 1.053 149 S CB 1.490 64.683 63.200 -0.011 0.000 0.955 149 S HN 0.266 nan 8.310 nan 0.000 0.488 150 L N 3.733 124.855 121.223 -0.168 0.000 2.191 150 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 150 L C 2.412 179.161 176.870 -0.202 0.000 1.103 150 L CA 1.607 56.314 54.840 -0.221 0.000 0.769 150 L CB -0.665 41.138 42.059 -0.426 0.000 0.908 150 L HN 0.760 nan 8.230 nan 0.000 0.438 151 K N -2.384 117.856 120.400 -0.267 0.000 2.442 151 K HA -0.144 4.175 4.320 -0.000 0.000 0.198 151 K C 1.244 177.665 176.600 -0.299 0.000 1.042 151 K CA 1.253 57.350 56.287 -0.316 0.000 0.958 151 K CB -0.285 31.977 32.500 -0.396 0.000 0.766 151 K HN 0.367 nan 8.250 nan 0.000 0.474 152 H N 0.281 119.311 119.070 -0.066 0.000 2.622 152 H HA 0.322 4.878 4.556 -0.000 0.000 0.269 152 H C 0.349 175.670 175.328 -0.012 0.000 0.977 152 H CA 0.180 56.205 56.048 -0.038 0.000 1.179 152 H CB 0.418 30.158 29.762 -0.037 0.000 1.458 152 H HN 0.310 nan 8.280 nan 0.000 0.531 153 A N 0.906 123.774 122.820 0.080 0.000 2.371 153 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 153 A C 0.778 178.440 177.584 0.131 0.000 1.089 153 A CA 0.228 52.322 52.037 0.095 0.000 0.794 153 A CB 0.350 19.392 19.000 0.070 0.000 1.029 153 A HN 0.331 nan 8.150 nan 0.000 0.488 154 G N 0.056 108.977 108.800 0.203 0.000 2.544 154 G HA2 0.550 4.509 3.960 -0.000 0.000 0.313 154 G HA3 0.550 4.509 3.960 -0.000 0.000 0.313 154 G C -1.199 173.933 174.900 0.387 0.000 1.316 154 G CA -0.278 45.020 45.100 0.330 0.000 0.944 154 G HN 0.767 nan 8.290 nan 0.000 0.489 155 V N 2.578 122.657 119.914 0.276 0.000 2.604 155 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 155 V C 0.251 176.353 176.094 0.014 0.000 1.043 155 V CA -0.771 61.623 62.300 0.157 0.000 0.888 155 V CB 1.867 33.804 31.823 0.190 0.000 0.995 155 V HN 0.841 nan 8.190 nan 0.000 0.429 156 V N 3.447 123.235 119.914 -0.210 0.000 2.532 156 V HA 0.797 4.917 4.120 -0.000 0.000 0.295 156 V C -0.702 175.396 176.094 0.006 0.000 1.041 156 V CA -0.446 61.678 62.300 -0.293 0.000 0.926 156 V CB 0.995 32.457 31.823 -0.602 0.000 0.992 156 V HN 0.875 nan 8.190 nan 0.000 0.457 157 Y N 1.522 121.776 120.300 -0.076 0.000 2.698 157 Y HA 1.072 5.622 4.550 -0.000 0.000 0.332 157 Y C 0.003 175.871 175.900 -0.055 0.000 1.119 157 Y CA -1.126 56.971 58.100 -0.006 0.000 1.109 157 Y CB 1.546 40.122 38.460 0.194 0.000 1.308 157 Y HN 1.256 nan 8.280 nan 0.000 0.499 158 G N 0.297 109.186 108.800 0.148 0.000 2.402 158 G HA2 0.493 4.453 3.960 -0.000 0.000 0.301 158 G HA3 0.493 4.453 3.960 -0.000 0.000 0.301 158 G C -2.083 172.918 174.900 0.167 0.000 1.615 158 G CA -0.718 44.329 45.100 -0.088 0.000 0.889 158 G HN 1.145 nan 8.290 nan 0.000 0.647 159 F N -0.368 119.582 119.950 -0.000 0.000 2.686 159 F HA 0.891 5.417 4.527 -0.000 0.000 0.311 159 F C -2.444 173.346 175.800 -0.017 0.000 1.128 159 F CA -2.464 55.522 58.000 -0.023 0.000 0.946 159 F CB 0.704 39.633 39.000 -0.117 0.000 1.336 159 F HN 0.501 nan 8.300 nan 0.000 0.457 160 P HA 0.315 nan 4.420 nan 0.000 0.276 160 P C -0.724 176.667 177.300 0.151 0.000 1.252 160 P CA -0.197 62.971 63.100 0.113 0.000 0.802 160 P CB 1.898 33.673 31.700 0.126 0.000 1.035 164 R N 0.463 121.029 120.500 0.110 0.000 2.200 164 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 164 R C 0.587 176.883 176.300 -0.006 0.000 1.033 164 R CA 0.358 56.492 56.100 0.056 0.000 1.000 164 R CB 0.101 30.444 30.300 0.073 0.000 0.906 164 R HN 0.502 nan 8.270 nan 0.000 0.462 165 R N 0.522 120.992 120.500 -0.050 0.000 2.720 165 R HA 0.154 4.494 4.340 -0.000 0.000 0.272 165 R C -0.953 175.158 176.300 -0.316 0.000 0.991 165 R CA -0.803 55.135 56.100 -0.271 0.000 1.010 165 R CB 1.040 30.965 30.300 -0.625 0.000 1.141 165 R HN 0.082 nan 8.270 nan 0.000 0.494 166 D N 2.837 123.038 120.400 -0.331 0.000 2.358 166 D HA 0.007 4.646 4.640 -0.000 0.000 0.258 166 D C 1.726 177.809 176.300 -0.363 0.000 1.223 166 D CA 0.118 53.963 54.000 -0.259 0.000 0.886 166 D CB 0.720 41.400 40.800 -0.200 0.000 1.120 166 D HN 0.482 nan 8.370 nan 0.000 0.482 167 I N 1.581 122.016 120.570 -0.225 0.000 2.161 167 I HA -0.449 3.721 4.170 -0.000 0.000 0.246 167 I C 2.169 178.106 176.117 -0.300 0.000 1.048 167 I CA 1.754 62.937 61.300 -0.195 0.000 1.314 167 I CB -1.079 36.890 38.000 -0.051 0.000 1.014 167 I HN 0.287 nan 8.210 nan 0.000 0.418 168 S N 2.261 117.816 115.700 -0.243 0.000 2.378 168 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 168 S C 1.994 176.389 174.600 -0.342 0.000 1.052 168 S CA 2.066 60.124 58.200 -0.236 0.000 1.084 168 S CB -1.405 61.691 63.200 -0.173 0.000 0.950 168 S HN 0.623 nan 8.310 nan 0.000 0.440 169 I N 0.526 120.843 120.570 -0.422 0.000 2.113 169 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 169 I C 2.603 178.390 176.117 -0.550 0.000 1.064 169 I CA 2.158 63.163 61.300 -0.492 0.000 1.320 169 I CB -0.579 37.051 38.000 -0.617 0.000 1.028 169 I HN 0.282 nan 8.210 nan 0.000 0.406 170 Y N 0.389 120.330 120.300 -0.598 0.000 2.200 170 Y HA -0.122 4.427 4.550 -0.000 0.000 0.290 170 Y C 2.377 177.927 175.900 -0.583 0.000 1.137 170 Y CA 0.819 58.436 58.100 -0.804 0.000 1.163 170 Y CB -0.925 36.824 38.460 -1.184 0.000 0.988 170 Y HN 0.099 nan 8.280 nan 0.000 0.518 171 L N -0.186 120.826 121.223 -0.350 0.000 2.131 171 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 171 L C 2.080 178.847 176.870 -0.172 0.000 1.092 171 L CA 1.105 55.826 54.840 -0.200 0.000 0.759 171 L CB -0.481 41.481 42.059 -0.161 0.000 0.903 171 L HN 0.292 nan 8.230 nan 0.000 0.435 172 N N 0.368 118.835 118.700 -0.388 0.000 2.142 172 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 172 N C 1.939 177.070 175.510 -0.632 0.000 1.023 172 N CA 1.338 54.007 53.050 -0.636 0.000 0.852 172 N CB -0.013 37.734 38.487 -1.232 0.000 0.998 172 N HN 0.349 nan 8.380 nan 0.000 0.424 173 I N 0.457 120.717 120.570 -0.516 0.000 2.179 173 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 173 I C 2.284 178.373 176.117 -0.046 0.000 1.088 173 I CA 0.938 62.131 61.300 -0.179 0.000 1.357 173 I CB -0.428 37.581 38.000 0.014 0.000 1.051 173 I HN -0.019 nan 8.210 nan 0.000 0.409 174 F N 2.356 122.222 119.950 -0.141 0.000 2.091 174 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 174 F C 2.587 178.347 175.800 -0.067 0.000 1.103 174 F CA 2.105 60.019 58.000 -0.143 0.000 1.228 174 F CB -0.395 38.453 39.000 -0.254 0.000 0.984 174 F HN -0.129 nan 8.300 nan 0.000 0.477 175 K N 0.112 120.388 120.400 -0.206 0.000 2.032 175 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 175 K C 1.782 178.354 176.600 -0.046 0.000 1.048 175 K CA 2.185 58.377 56.287 -0.157 0.000 0.927 175 K CB -0.455 32.030 32.500 -0.025 0.000 0.712 175 K HN 0.276 nan 8.250 nan 0.000 0.441 176 D N 0.194 120.582 120.400 -0.020 0.000 2.144 176 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 176 D C 2.000 178.402 176.300 0.169 0.000 0.978 176 D CA 0.983 55.039 54.000 0.094 0.000 0.833 176 D CB -0.112 40.761 40.800 0.123 0.000 0.961 176 D HN 0.075 nan 8.370 nan 0.000 0.470 177 V N 0.944 120.898 119.914 0.068 0.000 2.307 177 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 177 V C 2.167 178.349 176.094 0.147 0.000 1.045 177 V CA 1.024 63.437 62.300 0.188 0.000 1.024 177 V CB -0.600 31.265 31.823 0.071 0.000 0.651 177 V HN 0.048 nan 8.190 nan 0.000 0.449 178 F N 0.472 120.243 119.950 -0.298 0.000 2.087 178 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 178 F C 2.308 178.047 175.800 -0.102 0.000 1.100 178 F CA 2.072 59.845 58.000 -0.377 0.000 1.226 178 F CB -0.688 37.811 39.000 -0.835 0.000 0.983 178 F HN 0.261 nan 8.300 nan 0.000 0.479 179 Y N 0.832 121.062 120.300 -0.117 0.000 2.403 179 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 179 Y C 2.110 177.926 175.900 -0.140 0.000 1.143 179 Y CA 1.779 59.785 58.100 -0.156 0.000 1.257 179 Y CB -0.192 38.248 38.460 -0.032 0.000 0.984 179 Y HN 0.094 nan 8.280 nan 0.000 0.550 180 E N -0.394 119.772 120.200 -0.056 0.000 2.162 180 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 180 E C 0.857 177.306 176.600 -0.252 0.000 0.953 180 E CA 0.841 57.128 56.400 -0.188 0.000 0.849 180 E CB -0.758 28.844 29.700 -0.164 0.000 0.810 180 E HN 0.243 nan 8.360 nan 0.000 0.470 181 V N -1.294 118.532 119.914 -0.147 0.000 3.214 181 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 181 V C 1.461 177.472 176.094 -0.139 0.000 1.078 181 V CA 0.164 62.395 62.300 -0.116 0.000 1.077 181 V CB 1.058 32.893 31.823 0.021 0.000 1.121 181 V HN 0.124 nan 8.190 nan 0.000 0.468 182 G N 1.214 109.965 108.800 -0.082 0.000 2.402 182 G HA2 0.207 4.167 3.960 -0.000 0.000 0.216 182 G HA3 0.207 4.167 3.960 -0.000 0.000 0.216 182 G C 0.638 175.531 174.900 -0.011 0.000 1.162 182 G CA 1.006 46.066 45.100 -0.067 0.000 0.777 182 G HN 1.482 nan 8.290 nan 0.000 0.539 186 R N 1.735 122.019 120.500 -0.361 0.000 2.639 186 R HA 0.324 4.664 4.340 -0.000 0.000 0.273 186 R C -1.822 174.321 176.300 -0.263 0.000 1.732 186 R CA -1.212 54.544 56.100 -0.572 0.000 1.586 186 R CB 0.611 30.398 30.300 -0.856 0.000 1.263 186 R HN 0.265 nan 8.270 nan 0.000 0.615 187 P HA 0.038 nan 4.420 nan 0.000 0.217 187 P C 0.513 177.868 177.300 0.092 0.000 1.150 187 P CA 1.573 64.704 63.100 0.051 0.000 0.832 187 P CB 0.390 32.099 31.700 0.015 0.000 0.787 188 G N -1.970 106.805 108.800 -0.042 0.000 2.134 188 G HA2 0.054 4.014 3.960 -0.000 0.000 0.209 188 G HA3 0.054 4.014 3.960 -0.000 0.000 0.209 188 G C 0.162 175.075 174.900 0.021 0.000 0.993 188 G CA -0.331 44.759 45.100 -0.016 0.000 0.669 188 G HN 0.711 nan 8.290 nan 0.000 0.519 189 A N -0.831 121.985 122.820 -0.006 0.000 2.684 189 A HA 0.955 5.275 4.320 -0.000 0.000 0.289 189 A C 0.988 178.548 177.584 -0.039 0.000 1.139 189 A CA 0.972 53.014 52.037 0.009 0.000 0.793 189 A CB 0.456 19.487 19.000 0.051 0.000 1.334 189 A HN 1.820 nan 8.150 nan 0.000 0.408 190 A N 2.030 124.820 122.820 -0.050 0.000 1.869 190 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 190 A C 2.488 180.023 177.584 -0.082 0.000 1.203 190 A CA 2.990 54.978 52.037 -0.081 0.000 0.638 190 A CB -1.007 17.944 19.000 -0.081 0.000 0.831 190 A HN 2.091 nan 8.150 nan 0.000 0.450 191 A N -0.905 121.887 122.820 -0.047 0.000 1.884 191 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 191 A C 2.267 179.788 177.584 -0.106 0.000 1.197 191 A CA 2.335 54.343 52.037 -0.049 0.000 0.637 191 A CB -1.186 17.822 19.000 0.014 0.000 0.827 191 A HN 0.596 nan 8.150 nan 0.000 0.450 192 V N 0.359 120.212 119.914 -0.101 0.000 2.427 192 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 192 V C 2.177 178.168 176.094 -0.172 0.000 1.051 192 V CA 2.179 64.381 62.300 -0.163 0.000 1.048 192 V CB -0.912 30.841 31.823 -0.117 0.000 0.666 192 V HN 0.498 nan 8.190 nan 0.000 0.456 193 D N 0.422 120.747 120.400 -0.126 0.000 2.087 193 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 193 D C 2.133 178.369 176.300 -0.106 0.000 0.993 193 D CA 1.398 55.327 54.000 -0.119 0.000 0.828 193 D CB -0.443 40.273 40.800 -0.141 0.000 0.968 193 D HN 0.308 nan 8.370 nan 0.000 0.448 194 L N 0.348 121.495 121.223 -0.126 0.000 2.129 194 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 194 L C 1.348 178.128 176.870 -0.150 0.000 1.087 194 L CA 0.379 55.148 54.840 -0.119 0.000 0.757 194 L CB -0.171 41.808 42.059 -0.134 0.000 0.896 194 L HN 0.109 nan 8.230 nan 0.000 0.434 198 A N 0.039 122.866 122.820 0.011 0.000 1.978 198 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 198 A C 1.841 179.442 177.584 0.027 0.000 1.170 198 A CA 2.393 54.435 52.037 0.010 0.000 0.636 198 A CB -0.335 18.664 19.000 -0.001 0.000 0.810 198 A HN 0.675 nan 8.150 nan 0.000 0.448 199 E N -1.528 118.707 120.200 0.059 0.000 2.285 199 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 199 E C 1.071 177.675 176.600 0.007 0.000 0.997 199 E CA 0.561 57.002 56.400 0.068 0.000 0.845 199 E CB -0.118 29.671 29.700 0.147 0.000 0.782 199 E HN 0.739 nan 8.360 nan 0.000 0.491 200 G N 0.490 109.289 108.800 -0.001 0.000 2.131 200 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 200 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 200 G C 0.639 175.497 174.900 -0.070 0.000 1.000 200 G CA 0.304 45.390 45.100 -0.023 0.000 0.680 200 G HN 0.290 nan 8.290 nan 0.000 0.514 201 I N -1.046 119.455 120.570 -0.114 0.000 2.429 201 I HA 0.282 4.452 4.170 -0.000 0.000 0.247 201 I C 0.983 176.831 176.117 -0.449 0.000 1.099 201 I CA 0.825 61.931 61.300 -0.323 0.000 1.422 201 I CB -0.003 37.738 38.000 -0.431 0.000 1.112 201 I HN 0.138 nan 8.210 nan 0.000 0.430 202 F N 0.465 120.421 119.950 0.010 0.000 2.492 202 F HA 0.205 4.732 4.527 -0.000 0.000 0.327 202 F C 0.769 176.589 175.800 0.033 0.000 1.079 202 F CA -0.782 57.235 58.000 0.029 0.000 0.967 202 F CB 1.238 40.256 39.000 0.031 0.000 1.169 202 F HN -0.158 nan 8.300 nan 0.000 0.472 203 D N 0.648 121.191 120.400 0.238 0.000 2.234 203 D HA 0.214 4.854 4.640 -0.000 0.000 0.205 203 D C 0.820 177.216 176.300 0.160 0.000 0.962 203 D CA 0.942 55.035 54.000 0.156 0.000 0.855 203 D CB 0.268 41.148 40.800 0.133 0.000 0.951 203 D HN 0.652 nan 8.370 nan 0.000 0.500 208 F N 3.051 122.920 119.950 -0.135 0.000 2.507 208 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 208 F C 0.642 176.371 175.800 -0.119 0.000 1.068 208 F CA -0.383 57.494 58.000 -0.204 0.000 0.965 208 F CB 1.263 39.882 39.000 -0.635 0.000 1.192 208 F HN 0.484 nan 8.300 nan 0.000 0.476 212 P HA -0.158 nan 4.420 nan 0.000 0.216 212 P C 0.990 178.143 177.300 -0.245 0.000 1.153 212 P CA 1.714 64.500 63.100 -0.524 0.000 0.858 212 P CB -0.083 31.315 31.700 -0.504 0.000 0.789 213 W N -0.456 120.973 121.300 0.215 0.000 2.525 213 W HA 0.013 4.673 4.660 -0.000 0.000 0.259 213 W C 1.069 177.659 176.519 0.119 0.000 1.253 213 W CA 0.650 58.146 57.345 0.252 0.000 1.262 213 W CB -1.671 27.947 29.460 0.264 0.000 1.122 213 W HN -0.102 nan 8.180 nan 0.000 0.607 214 D N 1.550 121.915 120.400 -0.057 0.000 2.183 214 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 214 D C 2.115 178.389 176.300 -0.042 0.000 0.962 214 D CA 1.880 55.884 54.000 0.007 0.000 0.849 214 D CB -0.158 40.586 40.800 -0.095 0.000 0.978 214 D HN 0.535 nan 8.370 nan 0.000 0.488 215 I N -2.939 117.554 120.570 -0.128 0.000 4.227 215 I HA 0.161 4.331 4.170 -0.000 0.000 0.334 215 I C 1.528 177.543 176.117 -0.170 0.000 1.341 215 I CA 0.027 61.229 61.300 -0.163 0.000 1.123 215 I CB 0.273 38.127 38.000 -0.244 0.000 1.097 215 I HN -0.334 nan 8.210 nan 0.000 0.399 216 T N 2.062 116.542 114.554 -0.123 0.000 2.684 216 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 216 T C 2.165 176.847 174.700 -0.030 0.000 1.036 216 T CA 2.211 64.250 62.100 -0.102 0.000 1.148 216 T CB -0.179 68.664 68.868 -0.043 0.000 0.863 216 T HN 0.572 nan 8.240 nan 0.000 0.436 217 A N 1.401 124.250 122.820 0.049 0.000 1.855 217 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 217 A C 2.680 180.281 177.584 0.029 0.000 1.191 217 A CA 1.837 53.923 52.037 0.082 0.000 0.613 217 A CB -1.433 17.656 19.000 0.147 0.000 0.829 217 A HN 0.509 nan 8.150 nan 0.000 0.442 218 G N -0.439 108.351 108.800 -0.018 0.000 2.450 218 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 218 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 218 G C 1.410 176.244 174.900 -0.110 0.000 1.130 218 G CA 1.259 46.319 45.100 -0.068 0.000 0.760 218 G HN 0.345 nan 8.290 nan 0.000 0.557 219 L N 0.379 121.491 121.223 -0.184 0.000 2.017 219 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 219 L C 3.131 179.942 176.870 -0.098 0.000 1.073 219 L CA 0.976 55.634 54.840 -0.303 0.000 0.745 219 L CB -0.657 41.092 42.059 -0.517 0.000 0.894 219 L HN 0.119 nan 8.230 nan 0.000 0.432 220 V N -0.440 119.455 119.914 -0.031 0.000 2.261 220 V HA -0.315 3.804 4.120 -0.000 0.000 0.246 220 V C 2.382 178.502 176.094 0.043 0.000 1.047 220 V CA 2.005 64.327 62.300 0.035 0.000 1.015 220 V CB -0.484 31.371 31.823 0.053 0.000 0.642 220 V HN 0.327 nan 8.190 nan 0.000 0.446 221 I N -0.426 120.169 120.570 0.042 0.000 2.163 221 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 221 I C 2.451 178.573 176.117 0.010 0.000 1.085 221 I CA 1.691 63.016 61.300 0.041 0.000 1.347 221 I CB -0.465 37.574 38.000 0.065 0.000 1.044 221 I HN 0.316 nan 8.210 nan 0.000 0.408 222 L N 1.231 122.454 121.223 -0.001 0.000 1.970 222 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 222 L C 2.534 179.430 176.870 0.042 0.000 1.071 222 L CA 2.038 56.886 54.840 0.013 0.000 0.751 222 L CB -0.692 41.372 42.059 0.009 0.000 0.889 222 L HN 0.101 nan 8.230 nan 0.000 0.432 223 K N -0.849 119.604 120.400 0.089 0.000 2.074 223 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 223 K C 1.849 178.460 176.600 0.018 0.000 1.048 223 K CA 1.708 58.046 56.287 0.085 0.000 0.926 223 K CB -0.097 32.488 32.500 0.141 0.000 0.713 223 K HN 0.392 nan 8.250 nan 0.000 0.444 224 E N -0.338 119.864 120.200 0.004 0.000 2.418 224 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 224 E C 1.308 177.861 176.600 -0.078 0.000 1.026 224 E CA 0.754 57.133 56.400 -0.036 0.000 0.862 224 E CB 0.237 29.913 29.700 -0.039 0.000 0.799 224 E HN 0.409 nan 8.360 nan 0.000 0.518 225 A N 0.044 122.828 122.820 -0.060 0.000 2.275 225 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 225 A C 1.477 179.031 177.584 -0.050 0.000 1.201 225 A CA 0.704 52.697 52.037 -0.073 0.000 0.843 225 A CB -0.059 18.912 19.000 -0.049 0.000 0.873 225 A HN 0.200 nan 8.150 nan 0.000 0.492 226 G N -1.456 107.322 108.800 -0.038 0.000 2.149 226 G HA2 0.013 3.973 3.960 -0.000 0.000 0.235 226 G HA3 0.013 3.973 3.960 -0.000 0.000 0.235 226 G C 0.577 175.463 174.900 -0.023 0.000 1.018 226 G CA 0.265 45.344 45.100 -0.034 0.000 0.728 226 G HN 1.289 nan 8.290 nan 0.000 0.508 227 G N -1.719 107.080 108.800 -0.003 0.000 2.511 227 G HA2 0.770 4.729 3.960 -0.000 0.000 0.316 227 G HA3 0.770 4.729 3.960 -0.000 0.000 0.316 227 G C -0.507 174.386 174.900 -0.012 0.000 1.210 227 G CA -0.171 44.938 45.100 0.014 0.000 0.969 227 G HN 0.986 nan 8.290 nan 0.000 0.492 228 V N 0.236 120.131 119.914 -0.031 0.000 2.789 228 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 228 V C -1.113 174.946 176.094 -0.058 0.000 1.073 228 V CA -0.561 61.620 62.300 -0.199 0.000 0.921 228 V CB 1.477 33.048 31.823 -0.420 0.000 1.009 228 V HN 0.879 nan 8.190 nan 0.000 0.426 229 Y N 0.630 120.839 120.300 -0.151 0.000 2.571 229 Y HA 0.839 5.389 4.550 -0.000 0.000 0.341 229 Y C -0.747 175.211 175.900 0.096 0.000 1.076 229 Y CA -0.966 57.166 58.100 0.054 0.000 1.029 229 Y CB 1.853 40.312 38.460 -0.000 0.000 1.308 229 Y HN 0.414 nan 8.280 nan 0.000 0.461 230 T N 4.181 118.972 114.554 0.396 0.000 2.824 230 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 230 T C -1.517 173.292 174.700 0.181 0.000 0.993 230 T CA -0.460 61.783 62.100 0.238 0.000 0.967 230 T CB 1.250 70.249 68.868 0.217 0.000 0.960 230 T HN 0.581 nan 8.240 nan 0.000 0.441 231 L N 4.321 125.618 121.223 0.124 0.000 2.277 231 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 231 L C -0.506 176.367 176.870 0.005 0.000 1.028 231 L CA -0.371 54.495 54.840 0.043 0.000 0.835 231 L CB 1.177 43.240 42.059 0.006 0.000 1.215 231 L HN 0.445 nan 8.230 nan 0.000 0.425 232 V N 5.018 124.939 119.914 0.011 0.000 2.368 232 V HA 0.850 4.970 4.120 -0.000 0.000 0.266 232 V C 0.809 176.909 176.094 0.010 0.000 1.045 232 V CA 0.606 62.918 62.300 0.021 0.000 0.899 232 V CB 0.154 32.011 31.823 0.057 0.000 1.006 232 V HN 0.987 nan 8.190 nan 0.000 0.470 233 G N 5.505 114.301 108.800 -0.007 0.000 2.317 233 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.196 233 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.196 233 G C -0.721 174.154 174.900 -0.042 0.000 1.255 233 G CA -0.579 44.513 45.100 -0.013 0.000 1.243 233 G HN 0.589 nan 8.290 nan 0.000 0.535 234 E N 1.753 121.921 120.200 -0.054 0.000 2.073 234 E HA 0.638 4.988 4.350 -0.000 0.000 0.269 234 E C -1.556 174.942 176.600 -0.170 0.000 0.917 234 E CA -2.111 54.245 56.400 -0.073 0.000 0.757 234 E CB 1.892 31.581 29.700 -0.018 0.000 1.111 234 E HN 0.084 nan 8.360 nan 0.000 0.410 235 P HA -0.175 nan 4.420 nan 0.000 0.218 235 P C 0.087 176.942 177.300 -0.741 0.000 1.152 235 P CA 1.393 64.146 63.100 -0.578 0.000 0.857 235 P CB 0.116 31.345 31.700 -0.786 0.000 0.787 236 F N -2.555 117.303 119.950 -0.155 0.000 2.639 236 F HA 0.368 4.895 4.527 -0.000 0.000 0.302 236 F C 1.634 177.381 175.800 -0.088 0.000 1.097 236 F CA -0.475 57.428 58.000 -0.162 0.000 1.294 236 F CB 0.324 39.288 39.000 -0.059 0.000 1.027 236 F HN -0.107 nan 8.300 nan 0.000 0.550 237 G N -0.225 108.566 108.800 -0.014 0.000 3.211 237 G HA2 0.420 4.379 3.960 -0.000 0.000 0.167 237 G HA3 0.420 4.379 3.960 -0.000 0.000 0.167 237 G C -1.068 173.777 174.900 -0.091 0.000 1.212 237 G CA -0.440 44.656 45.100 -0.007 0.000 0.928 237 G HN -0.199 nan 8.290 nan 0.000 0.607 238 V N 1.286 121.171 119.914 -0.048 0.000 2.488 238 V HA 0.582 4.702 4.120 -0.000 0.000 0.277 238 V C 0.101 176.164 176.094 -0.051 0.000 1.046 238 V CA 0.335 62.602 62.300 -0.055 0.000 0.986 238 V CB 0.614 32.438 31.823 0.002 0.000 0.989 238 V HN 1.134 nan 8.190 nan 0.000 0.475 239 S N 4.502 120.156 115.700 -0.076 0.000 2.651 239 S HA 0.705 5.175 4.470 -0.000 0.000 0.279 239 S C -1.556 173.029 174.600 -0.025 0.000 1.148 239 S CA -1.043 57.123 58.200 -0.058 0.000 0.837 239 S CB 2.210 65.336 63.200 -0.123 0.000 1.138 239 S HN 0.615 nan 8.310 nan 0.000 0.478 240 D N 0.465 120.871 120.400 0.009 0.000 2.350 240 D HA 0.675 5.315 4.640 -0.000 0.000 0.245 240 D C -1.170 175.091 176.300 -0.065 0.000 1.036 240 D CA -0.223 53.792 54.000 0.025 0.000 0.848 240 D CB 1.858 42.795 40.800 0.228 0.000 1.307 240 D HN 0.530 nan 8.370 nan 0.000 0.469 241 I N 2.036 122.505 120.570 -0.168 0.000 2.465 241 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 241 I C -1.657 174.365 176.117 -0.158 0.000 1.014 241 I CA -0.724 60.494 61.300 -0.137 0.000 1.093 241 I CB 1.168 39.070 38.000 -0.163 0.000 1.267 241 I HN 0.215 nan 8.210 nan 0.000 0.431 242 I N 7.810 128.349 120.570 -0.053 0.000 2.382 242 I HA 0.727 4.896 4.170 -0.000 0.000 0.286 242 I C -0.268 175.920 176.117 0.117 0.000 1.002 242 I CA -0.453 60.816 61.300 -0.051 0.000 1.135 242 I CB 0.896 38.813 38.000 -0.138 0.000 1.288 242 I HN 0.767 nan 8.210 nan 0.000 0.448 243 A N 4.265 127.149 122.820 0.106 0.000 2.520 243 A HA 0.984 5.304 4.320 -0.000 0.000 0.298 243 A C -0.274 177.399 177.584 0.148 0.000 1.051 243 A CA -0.099 52.056 52.037 0.196 0.000 0.690 243 A CB 2.227 21.295 19.000 0.114 0.000 1.281 243 A HN 0.939 nan 8.150 nan 0.000 0.402 244 G N 0.900 109.803 108.800 0.172 0.000 2.336 244 G HA2 0.480 4.440 3.960 -0.000 0.000 0.286 244 G HA3 0.480 4.440 3.960 -0.000 0.000 0.286 244 G C -0.814 174.156 174.900 0.117 0.000 1.269 244 G CA -0.108 45.073 45.100 0.136 0.000 0.873 244 G HN 1.445 nan 8.290 nan 0.000 0.494 245 N N 0.183 118.944 118.700 0.102 0.000 2.285 245 N HA 0.228 4.968 4.740 -0.000 0.000 0.262 245 N C 1.264 176.824 175.510 0.082 0.000 1.299 245 N CA 0.253 53.344 53.050 0.068 0.000 0.930 245 N CB 0.674 39.195 38.487 0.057 0.000 1.157 245 N HN 0.749 nan 8.380 nan 0.000 0.532 246 K N -0.979 119.448 120.400 0.046 0.000 2.026 246 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 246 K C 1.821 178.490 176.600 0.114 0.000 1.048 246 K CA 1.304 57.621 56.287 0.049 0.000 0.929 246 K CB -0.577 31.931 32.500 0.013 0.000 0.713 246 K HN 0.576 nan 8.250 nan 0.000 0.439 247 A N 1.572 124.449 122.820 0.095 0.000 1.837 247 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 247 A C 2.149 179.835 177.584 0.169 0.000 1.210 247 A CA 1.787 53.888 52.037 0.107 0.000 0.632 247 A CB -1.092 17.949 19.000 0.068 0.000 0.843 247 A HN 0.368 nan 8.150 nan 0.000 0.448 248 L N -1.091 120.236 121.223 0.172 0.000 2.127 248 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 248 L C 2.742 179.746 176.870 0.223 0.000 1.089 248 L CA 1.597 56.575 54.840 0.229 0.000 0.757 248 L CB -0.627 41.548 42.059 0.194 0.000 0.899 248 L HN 0.712 nan 8.230 nan 0.000 0.434 249 H N 0.375 119.509 119.070 0.106 0.000 2.326 249 H HA -0.175 4.381 4.556 -0.000 0.000 0.301 249 H C 1.585 176.952 175.328 0.065 0.000 1.081 249 H CA 1.898 57.988 56.048 0.071 0.000 1.334 249 H CB 0.117 29.907 29.762 0.047 0.000 1.385 249 H HN 0.327 nan 8.280 nan 0.000 0.504 250 D N 0.334 120.881 120.400 0.246 0.000 2.084 250 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 250 D C 2.152 178.504 176.300 0.086 0.000 0.990 250 D CA 0.988 55.084 54.000 0.160 0.000 0.826 250 D CB -0.868 40.039 40.800 0.178 0.000 0.971 250 D HN 0.324 nan 8.370 nan 0.000 0.453 251 F N 2.260 122.220 119.950 0.017 0.000 2.069 251 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 251 F C 2.087 177.885 175.800 -0.002 0.000 1.113 251 F CA 1.255 59.261 58.000 0.010 0.000 1.214 251 F CB -0.461 38.552 39.000 0.021 0.000 0.978 251 F HN -0.045 nan 8.300 nan 0.000 0.474 252 I N -1.320 119.077 120.570 -0.288 0.000 3.444 252 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 252 I C 1.865 177.817 176.117 -0.274 0.000 1.302 252 I CA 0.603 61.665 61.300 -0.397 0.000 1.368 252 I CB -0.518 37.396 38.000 -0.144 0.000 1.048 252 I HN 0.326 nan 8.210 nan 0.000 0.487 253 L N 0.273 121.335 121.223 -0.268 0.000 2.253 253 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 253 L C 2.625 179.404 176.870 -0.151 0.000 1.078 253 L CA 0.890 55.593 54.840 -0.229 0.000 0.805 253 L CB -0.059 41.812 42.059 -0.313 0.000 0.963 253 L HN 0.321 nan 8.230 nan 0.000 0.459 254 Q N -0.570 119.134 119.800 -0.159 0.000 2.030 254 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 254 Q C 2.147 178.069 176.000 -0.131 0.000 0.986 254 Q CA 2.229 57.961 55.803 -0.117 0.000 0.843 254 Q CB -0.110 28.576 28.738 -0.087 0.000 0.904 254 Q HN 0.388 nan 8.270 nan 0.000 0.420 255 V N 0.866 120.655 119.914 -0.208 0.000 2.287 255 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 255 V C 2.314 178.440 176.094 0.054 0.000 1.053 255 V CA 1.897 64.136 62.300 -0.101 0.000 1.027 255 V CB -1.157 30.550 31.823 -0.194 0.000 0.646 255 V HN 0.436 nan 8.190 nan 0.000 0.447 256 A N 1.379 124.217 122.820 0.030 0.000 1.859 256 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 256 A C 2.152 179.784 177.584 0.080 0.000 1.198 256 A CA 2.387 54.494 52.037 0.116 0.000 0.629 256 A CB -0.621 18.441 19.000 0.104 0.000 0.830 256 A HN 0.740 nan 8.150 nan 0.000 0.446 257 K N -0.127 120.276 120.400 0.005 0.000 2.574 257 K HA -0.037 4.283 4.320 -0.000 0.000 0.193 257 K C 1.444 177.996 176.600 -0.081 0.000 1.035 257 K CA 1.459 57.731 56.287 -0.024 0.000 0.982 257 K CB -0.147 32.333 32.500 -0.033 0.000 0.795 257 K HN 0.505 nan 8.250 nan 0.000 0.491 258 K N -0.043 120.276 120.400 -0.134 0.000 2.379 258 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 258 K C -0.558 175.710 176.600 -0.554 0.000 1.031 258 K CA 0.070 56.149 56.287 -0.348 0.000 1.037 258 K CB 0.269 32.508 32.500 -0.434 0.000 0.824 258 K HN 0.141 nan 8.250 nan 0.000 0.516 262 V N 1.176 121.096 119.914 0.011 0.000 2.953 262 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 262 V C 0.920 177.016 176.094 0.002 0.000 1.138 262 V CA 1.089 63.397 62.300 0.014 0.000 1.266 262 V CB 0.581 32.415 31.823 0.018 0.000 0.923 262 V HN 0.532 nan 8.190 nan 0.000 0.505 263 A N 0.000 122.822 122.820 0.003 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 263 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486