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 1yz4_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNGMTKVLPG LYLGNFIDAK DLDQLGRNKI THIISIHESP QPLLQDITYL DATA SEQUENCE RIPVADTPEV PIKKHFKECI NFIHCCRLNG GNCLVHSFAG ISRSTTIVTA DATA SEQUENCE YVMTVTGLGW RDVLEAIKAT RPIANPNPGF RQQLEEFGWA SSQKLRRQLE DATA SEQUENCE ERFGES 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.895 174.900 -0.008 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 N N 1.678 120.370 118.700 -0.014 0.000 3.085 3 N HA 0.111 4.851 4.740 0.001 0.000 0.313 3 N C 1.163 176.659 175.510 -0.024 0.000 1.277 3 N CA 0.751 53.793 53.050 -0.014 0.000 1.150 3 N CB 0.887 39.363 38.487 -0.018 0.000 1.437 3 N HN 0.539 nan 8.380 nan 0.000 0.558 4 G N 0.255 109.044 108.800 -0.017 0.000 2.510 4 G HA2 0.396 4.356 3.960 0.001 0.000 0.280 4 G HA3 0.396 4.356 3.960 0.001 0.000 0.280 4 G C 0.522 175.424 174.900 0.004 0.000 1.386 4 G CA -0.706 44.378 45.100 -0.027 0.000 1.047 4 G HN 0.333 nan 8.290 nan 0.000 0.527 5 M N -0.028 119.575 119.600 0.005 0.000 2.248 5 M HA 0.276 4.757 4.480 0.001 0.000 0.345 5 M C -0.448 175.944 176.300 0.154 0.000 1.243 5 M CA 0.206 55.547 55.300 0.068 0.000 1.090 5 M CB -0.102 32.520 32.600 0.035 0.000 1.683 5 M HN 0.133 nan 8.290 nan 0.000 0.450 6 T N 3.317 117.964 114.554 0.155 0.000 2.794 6 T HA 0.202 4.552 4.350 0.001 0.000 0.296 6 T C 0.004 174.789 174.700 0.141 0.000 0.949 6 T CA -0.518 61.661 62.100 0.131 0.000 1.101 6 T CB 0.668 69.584 68.868 0.079 0.000 0.905 6 T HN 0.593 nan 8.240 nan 0.000 0.516 7 K N 3.234 123.669 120.400 0.058 0.000 2.297 7 K HA 0.312 4.633 4.320 0.001 0.000 0.286 7 K C 0.475 176.974 176.600 -0.169 0.000 1.053 7 K CA -0.373 55.776 56.287 -0.231 0.000 0.940 7 K CB 0.508 32.867 32.500 -0.236 0.000 1.019 7 K HN 0.341 nan 8.250 nan 0.000 0.475 8 V N 4.545 124.333 119.914 -0.210 0.000 2.521 8 V HA 0.108 4.228 4.120 0.001 0.000 0.239 8 V C 0.126 176.165 176.094 -0.092 0.000 1.053 8 V CA 0.388 62.631 62.300 -0.094 0.000 1.073 8 V CB -0.027 31.774 31.823 -0.036 0.000 0.746 8 V HN 0.588 nan 8.190 nan 0.000 0.476 9 L N -1.144 119.997 121.223 -0.136 0.000 2.409 9 L HA 0.601 4.941 4.340 0.001 0.000 0.255 9 L C -2.809 173.969 176.870 -0.154 0.000 1.027 9 L CA -2.121 52.667 54.840 -0.086 0.000 0.834 9 L CB 1.720 43.785 42.059 0.010 0.000 1.426 9 L HN -0.072 nan 8.230 nan 0.000 0.411 10 P HA 0.227 nan 4.420 nan 0.000 0.265 10 P C 0.463 177.696 177.300 -0.112 0.000 1.187 10 P CA 0.951 63.986 63.100 -0.109 0.000 0.766 10 P CB 0.445 32.114 31.700 -0.052 0.000 0.820 11 G N 1.202 109.936 108.800 -0.109 0.000 2.168 11 G HA2 -0.216 3.744 3.960 0.001 0.000 0.257 11 G HA3 -0.216 3.744 3.960 0.001 0.000 0.257 11 G C -0.391 174.464 174.900 -0.074 0.000 0.997 11 G CA 0.137 45.211 45.100 -0.044 0.000 0.708 11 G HN 0.595 nan 8.290 nan 0.000 0.520 12 L N -0.160 120.927 121.223 -0.227 0.000 2.528 12 L HA 0.796 5.136 4.340 0.001 0.000 0.267 12 L C -1.120 175.578 176.870 -0.286 0.000 0.961 12 L CA -1.864 52.879 54.840 -0.163 0.000 0.866 12 L CB 1.125 43.096 42.059 -0.147 0.000 1.248 12 L HN 0.110 nan 8.230 nan 0.000 0.404 13 Y N 4.432 124.724 120.300 -0.013 0.000 2.562 13 Y HA 0.689 5.240 4.550 0.001 0.000 0.343 13 Y C -0.675 175.243 175.900 0.029 0.000 1.025 13 Y CA -0.949 57.157 58.100 0.010 0.000 1.082 13 Y CB 2.173 40.640 38.460 0.010 0.000 1.264 13 Y HN 0.468 nan 8.280 nan 0.000 0.478 14 L N 1.723 123.070 121.223 0.206 0.000 2.356 14 L HA 0.884 5.224 4.340 0.001 0.000 0.277 14 L C -0.357 176.604 176.870 0.151 0.000 0.996 14 L CA -0.048 54.883 54.840 0.152 0.000 0.822 14 L CB 1.374 43.496 42.059 0.106 0.000 1.256 14 L HN 0.903 nan 8.230 nan 0.000 0.413 15 G N 2.752 111.652 108.800 0.167 0.000 2.682 15 G HA2 0.346 4.307 3.960 0.001 0.000 0.303 15 G HA3 0.346 4.307 3.960 0.001 0.000 0.303 15 G C -1.619 173.385 174.900 0.174 0.000 1.341 15 G CA -0.637 44.541 45.100 0.130 0.000 0.784 15 G HN 0.642 nan 8.290 nan 0.000 0.497 16 N N -1.629 117.129 118.700 0.096 0.000 2.725 16 N HA 0.459 5.199 4.740 0.001 0.000 0.312 16 N C 1.104 176.688 175.510 0.123 0.000 1.295 16 N CA -0.565 52.582 53.050 0.163 0.000 0.914 16 N CB 0.272 38.798 38.487 0.066 0.000 1.177 16 N HN 0.595 nan 8.380 nan 0.000 0.601 17 F N -1.599 118.386 119.950 0.058 0.000 2.293 17 F HA 0.223 4.750 4.527 0.001 0.000 0.300 17 F C 1.504 177.242 175.800 -0.104 0.000 1.086 17 F CA 0.378 58.373 58.000 -0.009 0.000 1.375 17 F CB -0.330 38.811 39.000 0.235 0.000 1.045 17 F HN 0.243 nan 8.300 nan 0.000 0.516 18 I N 1.350 121.388 120.570 -0.885 0.000 2.202 18 I HA -0.239 3.932 4.170 0.001 0.000 0.242 18 I C 2.062 177.963 176.117 -0.360 0.000 1.091 18 I CA 1.396 62.266 61.300 -0.716 0.000 1.368 18 I CB -0.594 37.015 38.000 -0.651 0.000 1.058 18 I HN 0.104 nan 8.210 nan 0.000 0.410 19 D N 1.385 121.618 120.400 -0.279 0.000 2.123 19 D HA -0.176 4.464 4.640 0.001 0.000 0.196 19 D C 2.228 178.399 176.300 -0.216 0.000 0.992 19 D CA 1.603 55.485 54.000 -0.197 0.000 0.833 19 D CB -0.283 40.440 40.800 -0.129 0.000 0.954 19 D HN 0.344 nan 8.370 nan 0.000 0.455 20 A N 0.553 123.174 122.820 -0.331 0.000 2.084 20 A HA -0.201 4.120 4.320 0.001 0.000 0.221 20 A C 1.900 179.384 177.584 -0.167 0.000 1.161 20 A CA 1.442 53.251 52.037 -0.380 0.000 0.653 20 A CB -0.226 18.213 19.000 -0.935 0.000 0.802 20 A HN 0.165 nan 8.150 nan 0.000 0.457 21 K N -0.916 119.390 120.400 -0.157 0.000 2.402 21 K HA 0.043 4.364 4.320 0.001 0.000 0.204 21 K C -0.309 176.236 176.600 -0.091 0.000 1.056 21 K CA -0.104 56.129 56.287 -0.090 0.000 1.069 21 K CB 0.461 32.916 32.500 -0.076 0.000 0.888 21 K HN 0.248 nan 8.250 nan 0.000 0.546 22 D N 2.429 122.757 120.400 -0.119 0.000 2.489 22 D HA 0.003 4.644 4.640 0.001 0.000 0.237 22 D C 1.105 177.354 176.300 -0.085 0.000 1.212 22 D CA 0.095 54.032 54.000 -0.105 0.000 1.058 22 D CB 0.232 40.959 40.800 -0.121 0.000 1.098 22 D HN 0.125 nan 8.370 nan 0.000 0.509 23 L N 1.838 123.022 121.223 -0.064 0.000 2.189 23 L HA -0.175 4.165 4.340 0.001 0.000 0.214 23 L C 2.069 178.905 176.870 -0.058 0.000 1.097 23 L CA 0.896 55.705 54.840 -0.052 0.000 0.764 23 L CB -0.273 41.764 42.059 -0.036 0.000 0.900 23 L HN 0.374 nan 8.230 nan 0.000 0.436 24 D N -0.123 120.241 120.400 -0.060 0.000 2.097 24 D HA -0.175 4.465 4.640 0.001 0.000 0.197 24 D C 2.164 178.422 176.300 -0.071 0.000 0.984 24 D CA 1.253 55.219 54.000 -0.057 0.000 0.826 24 D CB 0.165 40.934 40.800 -0.051 0.000 0.973 24 D HN 0.460 nan 8.370 nan 0.000 0.460 25 Q N 0.088 119.835 119.800 -0.088 0.000 2.046 25 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 25 Q C 2.682 178.594 176.000 -0.147 0.000 0.975 25 Q CA 0.707 56.440 55.803 -0.116 0.000 0.836 25 Q CB -0.050 28.610 28.738 -0.130 0.000 0.896 25 Q HN 0.336 nan 8.270 nan 0.000 0.428 26 L N 0.080 121.223 121.223 -0.133 0.000 2.043 26 L HA -0.203 4.138 4.340 0.001 0.000 0.212 26 L C 2.376 179.178 176.870 -0.113 0.000 1.075 26 L CA 1.327 56.086 54.840 -0.135 0.000 0.752 26 L CB -0.881 41.120 42.059 -0.096 0.000 0.891 26 L HN 0.351 nan 8.230 nan 0.000 0.432 27 G N -0.408 108.341 108.800 -0.085 0.000 2.404 27 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 27 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 27 G C 1.721 176.583 174.900 -0.063 0.000 1.189 27 G CA 0.330 45.392 45.100 -0.064 0.000 0.789 27 G HN 0.245 nan 8.290 nan 0.000 0.533 28 R N 0.365 120.824 120.500 -0.068 0.000 2.083 28 R HA -0.045 4.295 4.340 0.001 0.000 0.237 28 R C 1.858 178.121 176.300 -0.062 0.000 1.137 28 R CA 1.360 57.428 56.100 -0.055 0.000 0.951 28 R CB -0.285 29.985 30.300 -0.051 0.000 0.851 28 R HN 0.235 nan 8.270 nan 0.000 0.434 29 N N 1.168 119.791 118.700 -0.128 0.000 2.461 29 N HA -0.021 4.719 4.740 0.001 0.000 0.188 29 N C -0.430 175.009 175.510 -0.118 0.000 1.134 29 N CA 0.324 53.269 53.050 -0.176 0.000 0.878 29 N CB 0.225 38.377 38.487 -0.559 0.000 0.972 29 N HN 0.150 nan 8.380 nan 0.000 0.456 30 K N 0.811 121.160 120.400 -0.085 0.000 3.451 30 K HA -0.166 4.154 4.320 0.001 0.000 0.273 30 K C -0.520 176.050 176.600 -0.050 0.000 0.944 30 K CA 0.441 56.698 56.287 -0.050 0.000 0.734 30 K CB -1.255 31.237 32.500 -0.013 0.000 1.437 30 K HN 0.177 nan 8.250 nan 0.000 0.454 31 I N 1.647 122.159 120.570 -0.097 0.000 2.517 31 I HA -0.040 4.130 4.170 0.001 0.000 0.285 31 I C 2.041 178.120 176.117 -0.063 0.000 1.106 31 I CA 0.801 62.050 61.300 -0.084 0.000 1.402 31 I CB 0.488 38.408 38.000 -0.134 0.000 1.399 31 I HN 0.404 nan 8.210 nan 0.000 0.535 32 T N 2.008 116.555 114.554 -0.010 0.000 2.971 32 T HA 0.189 4.539 4.350 0.001 0.000 0.252 32 T C 0.398 174.940 174.700 -0.263 0.000 1.022 32 T CA 0.150 62.212 62.100 -0.064 0.000 0.980 32 T CB 0.097 69.008 68.868 0.071 0.000 1.044 32 T HN 0.552 nan 8.240 nan 0.000 0.501 33 H N -0.322 118.672 119.070 -0.126 0.000 2.806 33 H HA 0.757 5.314 4.556 0.001 0.000 0.367 33 H C -1.173 174.132 175.328 -0.037 0.000 1.136 33 H CA -0.879 55.113 56.048 -0.095 0.000 1.178 33 H CB 1.789 31.425 29.762 -0.211 0.000 1.718 33 H HN 0.169 nan 8.280 nan 0.000 0.540 34 I N 3.140 123.748 120.570 0.064 0.000 2.619 34 I HA 0.322 4.492 4.170 0.001 0.000 0.292 34 I C -0.758 175.416 176.117 0.095 0.000 1.100 34 I CA -0.542 60.769 61.300 0.019 0.000 1.043 34 I CB 2.235 40.083 38.000 -0.254 0.000 1.239 34 I HN 0.416 nan 8.210 nan 0.000 0.420 35 I N 5.129 125.742 120.570 0.071 0.000 2.390 35 I HA 0.201 4.372 4.170 0.001 0.000 0.283 35 I C -0.083 175.932 176.117 -0.169 0.000 1.016 35 I CA -0.304 60.946 61.300 -0.083 0.000 1.151 35 I CB 1.521 39.476 38.000 -0.075 0.000 1.293 35 I HN 0.535 nan 8.210 nan 0.000 0.458 36 S N 6.923 122.525 115.700 -0.163 0.000 2.422 36 S HA 0.564 5.035 4.470 0.001 0.000 0.308 36 S C -0.288 174.249 174.600 -0.104 0.000 1.097 36 S CA -0.673 57.327 58.200 -0.333 0.000 1.099 36 S CB 0.820 63.979 63.200 -0.067 0.000 0.976 36 S HN 0.497 nan 8.310 nan 0.000 0.471 37 I N 4.189 124.713 120.570 -0.077 0.000 2.243 37 I HA 0.331 4.501 4.170 0.001 0.000 0.289 37 I C -0.359 175.751 176.117 -0.013 0.000 1.140 37 I CA -0.205 61.063 61.300 -0.052 0.000 1.289 37 I CB -0.595 37.350 38.000 -0.093 0.000 1.498 37 I HN 0.650 nan 8.210 nan 0.000 0.561 38 H N 1.220 120.264 119.070 -0.043 0.000 2.894 38 H HA 0.337 4.893 4.556 0.001 0.000 0.368 38 H C 0.207 175.522 175.328 -0.022 0.000 1.181 38 H CA -0.714 55.337 56.048 0.005 0.000 1.146 38 H CB 1.650 31.445 29.762 0.054 0.000 1.839 38 H HN 0.225 nan 8.280 nan 0.000 0.557 39 E N 0.225 120.483 120.200 0.097 0.000 2.400 39 E HA 0.050 4.400 4.350 0.001 0.000 0.195 39 E C 0.124 176.747 176.600 0.038 0.000 1.012 39 E CA 0.172 56.594 56.400 0.036 0.000 0.875 39 E CB 0.484 30.186 29.700 0.004 0.000 0.859 39 E HN 0.508 nan 8.360 nan 0.000 0.498 40 S N 1.409 117.152 115.700 0.072 0.000 2.632 40 S HA 0.329 4.799 4.470 0.001 0.000 0.271 40 S C -2.434 172.175 174.600 0.016 0.000 1.260 40 S CA -1.615 56.606 58.200 0.035 0.000 1.010 40 S CB 0.936 64.158 63.200 0.035 0.000 0.965 40 S HN -0.262 nan 8.310 nan 0.000 0.534 41 P HA 0.031 nan 4.420 nan 0.000 0.266 41 P C -0.760 176.507 177.300 -0.055 0.000 1.186 41 P CA 0.090 63.170 63.100 -0.034 0.000 0.767 41 P CB 0.086 31.764 31.700 -0.036 0.000 0.820 42 Q N 3.623 123.371 119.800 -0.088 0.000 2.406 42 Q HA 0.304 4.645 4.340 0.001 0.000 0.242 42 Q C -2.140 173.724 176.000 -0.227 0.000 1.036 42 Q CA -2.048 53.667 55.803 -0.147 0.000 0.904 42 Q CB 0.088 28.721 28.738 -0.175 0.000 1.244 42 Q HN 0.314 nan 8.270 nan 0.000 0.478 43 P HA 0.052 nan 4.420 nan 0.000 0.267 43 P C -0.302 176.831 177.300 -0.277 0.000 1.328 43 P CA 0.059 63.064 63.100 -0.158 0.000 0.990 43 P CB 0.415 32.074 31.700 -0.069 0.000 1.168 44 L N 3.544 124.550 121.223 -0.361 0.000 2.476 44 L HA 0.298 4.638 4.340 0.001 0.000 0.264 44 L C 0.835 177.648 176.870 -0.095 0.000 1.224 44 L CA -0.223 54.339 54.840 -0.463 0.000 0.821 44 L CB -0.130 41.740 42.059 -0.314 0.000 1.101 44 L HN 0.269 nan 8.230 nan 0.000 0.488 45 L N 1.016 122.317 121.223 0.129 0.000 2.455 45 L HA 0.327 4.668 4.340 0.001 0.000 0.264 45 L C -0.461 176.504 176.870 0.158 0.000 0.968 45 L CA -0.665 54.271 54.840 0.160 0.000 0.827 45 L CB 2.336 44.517 42.059 0.204 0.000 1.317 45 L HN 0.541 nan 8.230 nan 0.000 0.407 46 Q N 1.269 121.114 119.800 0.075 0.000 2.361 46 Q HA 0.048 4.388 4.340 0.001 0.000 0.276 46 Q C -0.375 175.647 176.000 0.037 0.000 1.022 46 Q CA 0.928 56.762 55.803 0.051 0.000 0.898 46 Q CB 0.410 29.163 28.738 0.025 0.000 1.246 46 Q HN 0.559 nan 8.270 nan 0.000 0.410 47 D N 1.156 121.569 120.400 0.021 0.000 3.070 47 D HA -0.196 4.444 4.640 0.001 0.000 0.210 47 D C -0.929 175.338 176.300 -0.055 0.000 1.103 47 D CA 1.019 55.010 54.000 -0.015 0.000 0.980 47 D CB -1.330 39.460 40.800 -0.017 0.000 1.100 47 D HN 0.450 nan 8.370 nan 0.000 0.423 48 I N 0.667 121.217 120.570 -0.033 0.000 2.466 48 I HA 0.192 4.362 4.170 0.001 0.000 0.289 48 I C 0.115 176.151 176.117 -0.135 0.000 1.026 48 I CA -0.446 60.760 61.300 -0.157 0.000 1.078 48 I CB 2.084 39.959 38.000 -0.208 0.000 1.249 48 I HN -0.289 nan 8.210 nan 0.000 0.429 49 T N 5.356 119.729 114.554 -0.301 0.000 2.771 49 T HA 0.445 4.795 4.350 0.001 0.000 0.291 49 T C -0.713 174.020 174.700 0.055 0.000 0.954 49 T CA -0.157 61.888 62.100 -0.092 0.000 1.045 49 T CB 0.223 68.946 68.868 -0.241 0.000 0.917 49 T HN 0.154 nan 8.240 nan 0.000 0.484 50 Y N 1.866 122.252 120.300 0.143 0.000 2.457 50 Y HA 0.675 5.226 4.550 0.001 0.000 0.333 50 Y C -0.152 175.711 175.900 -0.062 0.000 1.119 50 Y CA -1.543 56.612 58.100 0.091 0.000 1.143 50 Y CB 1.323 39.799 38.460 0.027 0.000 1.230 50 Y HN 0.397 nan 8.280 nan 0.000 0.469 51 L N 3.403 124.545 121.223 -0.134 0.000 2.457 51 L HA 0.475 4.815 4.340 0.001 0.000 0.266 51 L C -0.788 175.955 176.870 -0.211 0.000 0.979 51 L CA -0.696 53.897 54.840 -0.411 0.000 0.857 51 L CB 1.079 42.423 42.059 -1.192 0.000 1.213 51 L HN 0.668 nan 8.230 nan 0.000 0.418 52 R N 4.674 125.105 120.500 -0.115 0.000 2.254 52 R HA 0.603 4.944 4.340 0.001 0.000 0.318 52 R C -1.238 174.977 176.300 -0.143 0.000 1.031 52 R CA -0.483 55.562 56.100 -0.091 0.000 0.905 52 R CB 0.691 30.961 30.300 -0.050 0.000 1.050 52 R HN 0.620 nan 8.270 nan 0.000 0.456 53 I N 7.693 128.156 120.570 -0.179 0.000 2.460 53 I HA 0.288 4.458 4.170 0.001 0.000 0.277 53 I C -2.165 173.814 176.117 -0.230 0.000 1.057 53 I CA -2.658 58.451 61.300 -0.319 0.000 1.179 53 I CB 1.802 39.547 38.000 -0.425 0.000 1.329 53 I HN 0.513 nan 8.210 nan 0.000 0.478 54 P HA 0.129 nan 4.420 nan 0.000 0.264 54 P C -0.835 176.433 177.300 -0.055 0.000 1.537 54 P CA 0.109 63.167 63.100 -0.070 0.000 1.189 54 P CB -0.049 31.632 31.700 -0.032 0.000 1.687 55 V N 0.000 119.884 119.914 -0.050 0.000 2.888 55 V HA 0.888 5.009 4.120 0.001 0.000 0.309 55 V C -0.136 175.974 176.094 0.025 0.000 1.114 55 V CA -1.523 60.777 62.300 0.001 0.000 0.940 55 V CB 1.759 33.585 31.823 0.004 0.000 1.021 55 V HN 0.305 nan 8.190 nan 0.000 0.426 56 A N 1.931 124.781 122.820 0.049 0.000 2.249 56 A HA 0.714 5.035 4.320 0.001 0.000 0.281 56 A C -0.071 177.580 177.584 0.111 0.000 1.127 56 A CA 0.148 52.209 52.037 0.039 0.000 0.833 56 A CB 0.617 19.624 19.000 0.012 0.000 1.140 56 A HN 1.142 nan 8.150 nan 0.000 0.502 57 D N -0.061 120.370 120.400 0.052 0.000 2.514 57 D HA 0.431 5.072 4.640 0.001 0.000 0.267 57 D C -0.352 175.858 176.300 -0.150 0.000 1.165 57 D CA 0.175 54.188 54.000 0.022 0.000 0.958 57 D CB 0.080 40.896 40.800 0.026 0.000 0.992 57 D HN 0.649 nan 8.370 nan 0.000 0.506 58 T N -0.622 113.827 114.554 -0.175 0.000 2.903 58 T HA 0.484 4.835 4.350 0.001 0.000 0.299 58 T C -2.142 172.392 174.700 -0.277 0.000 1.093 58 T CA -1.786 60.192 62.100 -0.203 0.000 1.002 58 T CB 2.246 71.062 68.868 -0.087 0.000 1.127 58 T HN -0.124 nan 8.240 nan 0.000 0.488 59 P HA -0.055 nan 4.420 nan 0.000 0.234 59 P C 0.654 177.924 177.300 -0.049 0.000 1.162 59 P CA 0.814 63.800 63.100 -0.191 0.000 0.759 59 P CB 0.278 31.893 31.700 -0.141 0.000 0.813 60 E N -0.045 120.140 120.200 -0.025 0.000 2.452 60 E HA 0.065 4.415 4.350 0.001 0.000 0.197 60 E C 0.003 176.637 176.600 0.058 0.000 1.022 60 E CA 0.033 56.440 56.400 0.011 0.000 0.890 60 E CB 0.462 30.158 29.700 -0.006 0.000 0.918 60 E HN -0.032 nan 8.360 nan 0.000 0.496 61 V N 4.708 124.701 119.914 0.132 0.000 2.446 61 V HA 0.087 4.207 4.120 0.001 0.000 0.276 61 V C -2.004 174.197 176.094 0.179 0.000 1.030 61 V CA -0.828 61.588 62.300 0.192 0.000 1.033 61 V CB 0.884 32.901 31.823 0.324 0.000 0.993 61 V HN 0.187 nan 8.190 nan 0.000 0.477 62 P HA 0.158 nan 4.420 nan 0.000 0.220 62 P C 0.854 178.045 177.300 -0.183 0.000 1.806 62 P CA -0.370 62.684 63.100 -0.077 0.000 0.976 62 P CB 0.077 31.721 31.700 -0.093 0.000 1.952 63 I N 0.770 121.192 120.570 -0.247 0.000 2.502 63 I HA -0.298 3.872 4.170 0.001 0.000 0.258 63 I C 2.142 177.919 176.117 -0.566 0.000 1.172 63 I CA 1.483 62.592 61.300 -0.318 0.000 1.430 63 I CB -1.521 36.127 38.000 -0.586 0.000 1.086 63 I HN 0.093 nan 8.210 nan 0.000 0.440 64 K N 2.975 122.798 120.400 -0.963 0.000 2.160 64 K HA -0.256 4.064 4.320 0.001 0.000 0.206 64 K C 1.980 178.110 176.600 -0.784 0.000 1.047 64 K CA 1.932 57.266 56.287 -1.589 0.000 0.930 64 K CB -0.754 31.166 32.500 -0.967 0.000 0.720 64 K HN 0.659 nan 8.250 nan 0.000 0.450 65 K N 0.851 120.963 120.400 -0.479 0.000 2.209 65 K HA -0.180 4.141 4.320 0.001 0.000 0.204 65 K C 0.866 177.245 176.600 -0.369 0.000 1.048 65 K CA 1.803 57.859 56.287 -0.385 0.000 0.940 65 K CB -0.299 31.942 32.500 -0.432 0.000 0.729 65 K HN 0.440 nan 8.250 nan 0.000 0.451 66 H N -1.229 117.772 119.070 -0.115 0.000 2.551 66 H HA 0.161 4.718 4.556 0.001 0.000 0.271 66 H C 0.955 176.359 175.328 0.126 0.000 0.984 66 H CA -0.190 55.856 56.048 -0.003 0.000 1.164 66 H CB 0.204 29.953 29.762 -0.022 0.000 1.437 66 H HN 0.054 nan 8.280 nan 0.000 0.550 67 F N 1.685 121.587 119.950 -0.080 0.000 2.065 67 F HA -0.224 4.303 4.527 0.001 0.000 0.298 67 F C 2.423 178.197 175.800 -0.042 0.000 1.112 67 F CA 1.474 59.374 58.000 -0.166 0.000 1.212 67 F CB -0.551 38.196 39.000 -0.422 0.000 0.975 67 F HN 0.142 nan 8.300 nan 0.000 0.476 68 K N 0.533 121.061 120.400 0.214 0.000 2.009 68 K HA -0.215 4.105 4.320 0.001 0.000 0.210 68 K C 1.948 178.661 176.600 0.187 0.000 1.049 68 K CA 1.954 58.354 56.287 0.188 0.000 0.929 68 K CB -0.204 32.389 32.500 0.155 0.000 0.714 68 K HN 0.284 nan 8.250 nan 0.000 0.440 69 E N 0.228 120.529 120.200 0.170 0.000 2.033 69 E HA -0.261 4.089 4.350 0.001 0.000 0.199 69 E C 2.295 179.014 176.600 0.198 0.000 1.011 69 E CA 1.793 58.298 56.400 0.176 0.000 0.815 69 E CB -0.409 29.379 29.700 0.147 0.000 0.755 69 E HN 0.423 nan 8.360 nan 0.000 0.451 70 C N 0.724 120.118 119.300 0.157 0.000 2.401 70 C HA -0.157 4.304 4.460 0.001 0.000 0.276 70 C C 2.674 177.781 174.990 0.195 0.000 1.233 70 C CA 0.503 59.604 59.018 0.138 0.000 1.753 70 C CB -0.869 26.913 27.740 0.071 0.000 2.029 70 C HN 0.375 nan 8.230 nan 0.000 0.478 71 I N 0.818 121.512 120.570 0.207 0.000 2.394 71 I HA -0.160 4.010 4.170 0.001 0.000 0.251 71 I C 2.365 178.671 176.117 0.316 0.000 1.136 71 I CA 1.248 62.735 61.300 0.313 0.000 1.425 71 I CB -0.546 37.611 38.000 0.262 0.000 1.079 71 I HN 0.487 nan 8.210 nan 0.000 0.425 72 N N 0.447 119.324 118.700 0.295 0.000 2.171 72 N HA -0.172 4.568 4.740 0.001 0.000 0.184 72 N C 1.934 177.578 175.510 0.223 0.000 1.021 72 N CA 1.180 54.437 53.050 0.344 0.000 0.854 72 N CB -0.098 38.635 38.487 0.409 0.000 0.994 72 N HN 0.213 nan 8.380 nan 0.000 0.426 73 F N 2.411 122.408 119.950 0.078 0.000 2.102 73 F HA -0.084 4.443 4.527 0.001 0.000 0.298 73 F C 2.171 177.892 175.800 -0.130 0.000 1.105 73 F CA 1.207 59.210 58.000 0.004 0.000 1.239 73 F CB -0.280 38.740 39.000 0.032 0.000 0.991 73 F HN -0.087 nan 8.300 nan 0.000 0.474 74 I N -0.820 119.735 120.570 -0.025 0.000 2.202 74 I HA -0.309 3.861 4.170 0.001 0.000 0.242 74 I C 2.385 178.300 176.117 -0.337 0.000 1.091 74 I CA 1.612 62.721 61.300 -0.319 0.000 1.368 74 I CB -0.759 36.886 38.000 -0.591 0.000 1.058 74 I HN 0.165 nan 8.210 nan 0.000 0.410 75 H N 0.223 119.167 119.070 -0.211 0.000 2.321 75 H HA -0.220 4.336 4.556 0.001 0.000 0.300 75 H C 2.405 177.405 175.328 -0.547 0.000 1.087 75 H CA 1.872 57.809 56.048 -0.186 0.000 1.319 75 H CB -0.430 29.287 29.762 -0.075 0.000 1.379 75 H HN 0.428 nan 8.280 nan 0.000 0.501 76 C N -0.355 118.456 119.300 -0.816 0.000 2.413 76 C HA -0.214 4.247 4.460 0.001 0.000 0.276 76 C C 3.336 177.955 174.990 -0.618 0.000 1.236 76 C CA 1.403 59.876 59.018 -0.909 0.000 1.735 76 C CB -1.679 25.685 27.740 -0.627 0.000 2.031 76 C HN 0.866 nan 8.230 nan 0.000 0.474 77 C N 1.805 120.670 119.300 -0.726 0.000 2.413 77 C HA -0.084 4.376 4.460 0.001 0.000 0.277 77 C C 2.952 177.641 174.990 -0.500 0.000 1.228 77 C CA 1.767 60.273 59.018 -0.853 0.000 1.731 77 C CB -1.573 25.385 27.740 -1.303 0.000 2.042 77 C HN 0.690 nan 8.230 nan 0.000 0.468 78 R N 0.436 120.685 120.500 -0.418 0.000 2.091 78 R HA -0.056 4.284 4.340 0.001 0.000 0.238 78 R C 2.204 178.347 176.300 -0.262 0.000 1.136 78 R CA 1.627 57.563 56.100 -0.273 0.000 0.959 78 R CB -0.497 29.689 30.300 -0.189 0.000 0.856 78 R HN 0.566 nan 8.270 nan 0.000 0.437 79 L N 0.427 121.428 121.223 -0.369 0.000 2.376 79 L HA -0.088 4.253 4.340 0.001 0.000 0.219 79 L C 0.316 177.066 176.870 -0.200 0.000 1.133 79 L CA 0.938 55.590 54.840 -0.312 0.000 0.816 79 L CB -0.176 41.624 42.059 -0.431 0.000 0.933 79 L HN 0.208 nan 8.230 nan 0.000 0.449 80 N N -0.313 118.264 118.700 -0.206 0.000 2.458 80 N HA 0.234 4.974 4.740 0.001 0.000 0.274 80 N C 0.882 176.333 175.510 -0.097 0.000 1.242 80 N CA 0.469 53.444 53.050 -0.126 0.000 0.904 80 N CB 1.029 39.451 38.487 -0.109 0.000 1.206 80 N HN 0.172 nan 8.380 nan 0.000 0.510 81 G N -0.612 108.128 108.800 -0.099 0.000 2.155 81 G HA2 -0.250 3.710 3.960 0.001 0.000 0.257 81 G HA3 -0.250 3.710 3.960 0.001 0.000 0.257 81 G C 0.526 175.393 174.900 -0.054 0.000 0.983 81 G CA 0.131 45.193 45.100 -0.064 0.000 0.676 81 G HN 0.563 nan 8.290 nan 0.000 0.528 82 G N -0.782 107.961 108.800 -0.094 0.000 2.535 82 G HA2 0.569 4.529 3.960 0.001 0.000 0.303 82 G HA3 0.569 4.529 3.960 0.001 0.000 0.303 82 G C -0.416 174.456 174.900 -0.046 0.000 1.237 82 G CA -0.498 44.572 45.100 -0.051 0.000 0.986 82 G HN 0.430 nan 8.290 nan 0.000 0.494 83 N N -1.558 117.157 118.700 0.026 0.000 2.461 83 N HA 0.383 5.124 4.740 0.001 0.000 0.284 83 N C -1.311 174.250 175.510 0.085 0.000 1.049 83 N CA -0.420 52.675 53.050 0.075 0.000 0.889 83 N CB 2.164 40.736 38.487 0.141 0.000 1.365 83 N HN 0.559 nan 8.380 nan 0.000 0.499 84 C N 3.612 122.948 119.300 0.059 0.000 2.329 84 C HA 0.683 5.144 4.460 0.001 0.000 0.329 84 C C -0.771 174.310 174.990 0.152 0.000 1.275 84 C CA -0.785 58.276 59.018 0.071 0.000 1.726 84 C CB -0.347 27.363 27.740 -0.050 0.000 2.291 84 C HN 0.707 nan 8.230 nan 0.000 0.514 85 L N 7.498 128.806 121.223 0.143 0.000 2.296 85 L HA 0.756 5.097 4.340 0.001 0.000 0.286 85 L C -0.763 176.209 176.870 0.170 0.000 1.023 85 L CA 0.053 54.993 54.840 0.166 0.000 0.812 85 L CB 1.532 43.645 42.059 0.091 0.000 1.223 85 L HN 0.528 nan 8.230 nan 0.000 0.421 86 V N 5.823 125.831 119.914 0.157 0.000 2.398 86 V HA 0.582 4.702 4.120 0.001 0.000 0.286 86 V C -0.677 175.521 176.094 0.174 0.000 1.026 86 V CA -0.362 62.003 62.300 0.108 0.000 0.868 86 V CB 1.105 32.960 31.823 0.053 0.000 0.982 86 V HN 1.063 nan 8.190 nan 0.000 0.443 87 H N 1.959 121.105 119.070 0.126 0.000 3.012 87 H HA 0.877 5.433 4.556 0.001 0.000 0.367 87 H C -0.551 174.917 175.328 0.234 0.000 1.211 87 H CA -0.417 55.733 56.048 0.170 0.000 1.139 87 H CB 1.894 31.767 29.762 0.186 0.000 1.838 87 H HN 0.587 nan 8.280 nan 0.000 0.550 88 S N 1.790 117.683 115.700 0.321 0.000 2.811 88 S HA 0.274 4.744 4.470 0.001 0.000 0.311 88 S C 0.512 175.280 174.600 0.281 0.000 1.152 88 S CA -0.535 57.736 58.200 0.118 0.000 0.864 88 S CB 0.783 63.996 63.200 0.021 0.000 1.226 88 S HN 0.591 nan 8.310 nan 0.000 0.541 89 F N 1.616 121.447 119.950 -0.199 0.000 2.043 89 F HA -0.034 4.493 4.527 0.001 0.000 0.297 89 F C 1.987 177.949 175.800 0.269 0.000 1.118 89 F CA 2.310 60.341 58.000 0.052 0.000 1.202 89 F CB -0.890 38.011 39.000 -0.165 0.000 0.965 89 F HN 0.702 nan 8.300 nan 0.000 0.482 90 A N -1.082 121.644 122.820 -0.156 0.000 2.470 90 A HA 0.479 4.799 4.320 0.001 0.000 0.251 90 A C 1.512 179.093 177.584 -0.005 0.000 1.245 90 A CA 0.446 52.348 52.037 -0.226 0.000 0.932 90 A CB -0.998 17.874 19.000 -0.213 0.000 1.037 90 A HN 1.159 nan 8.150 nan 0.000 0.522 91 G N -0.091 108.761 108.800 0.087 0.000 2.283 91 G HA2 -0.285 3.676 3.960 0.001 0.000 0.280 91 G HA3 -0.285 3.676 3.960 0.001 0.000 0.280 91 G C 0.647 175.600 174.900 0.088 0.000 1.029 91 G CA 0.986 46.151 45.100 0.108 0.000 0.840 91 G HN 0.498 nan 8.290 nan 0.000 0.505 92 I N -1.255 119.369 120.570 0.089 0.000 3.136 92 I HA 0.110 4.280 4.170 0.001 0.000 0.262 92 I C 2.310 178.501 176.117 0.123 0.000 1.132 92 I CA 1.159 62.514 61.300 0.092 0.000 1.450 92 I CB 0.024 38.070 38.000 0.077 0.000 1.315 92 I HN 0.288 nan 8.210 nan 0.000 0.460 93 S N 0.420 116.209 115.700 0.148 0.000 2.559 93 S HA 0.104 4.575 4.470 0.001 0.000 0.212 93 S C 2.051 176.840 174.600 0.315 0.000 0.994 93 S CA 0.181 58.513 58.200 0.220 0.000 0.903 93 S CB -0.028 63.273 63.200 0.168 0.000 0.861 93 S HN 0.091 nan 8.310 nan 0.000 0.601 94 R N 1.362 122.045 120.500 0.306 0.000 2.082 94 R HA -0.075 4.266 4.340 0.001 0.000 0.234 94 R C 2.783 179.124 176.300 0.068 0.000 1.136 94 R CA 2.066 58.284 56.100 0.197 0.000 0.935 94 R CB -0.710 29.670 30.300 0.133 0.000 0.842 94 R HN 0.629 nan 8.270 nan 0.000 0.430 95 S N 0.055 115.799 115.700 0.073 0.000 2.370 95 S HA -0.167 4.304 4.470 0.001 0.000 0.226 95 S C 2.033 176.670 174.600 0.061 0.000 1.033 95 S CA 1.864 60.097 58.200 0.055 0.000 1.011 95 S CB -0.787 62.470 63.200 0.095 0.000 0.852 95 S HN 0.254 nan 8.310 nan 0.000 0.457 96 T N 2.225 116.835 114.554 0.094 0.000 2.720 96 T HA -0.108 4.243 4.350 0.001 0.000 0.268 96 T C 2.007 176.754 174.700 0.078 0.000 1.037 96 T CA 2.004 64.163 62.100 0.098 0.000 1.144 96 T CB -1.113 67.831 68.868 0.127 0.000 0.864 96 T HN 0.601 nan 8.240 nan 0.000 0.444 97 T N 1.898 116.499 114.554 0.079 0.000 2.684 97 T HA -0.062 4.289 4.350 0.001 0.000 0.267 97 T C 1.903 176.537 174.700 -0.110 0.000 1.036 97 T CA 1.025 63.139 62.100 0.023 0.000 1.148 97 T CB -0.391 68.456 68.868 -0.034 0.000 0.863 97 T HN 0.182 nan 8.240 nan 0.000 0.436 98 I N 0.706 121.211 120.570 -0.108 0.000 2.315 98 I HA -0.072 4.098 4.170 0.001 0.000 0.248 98 I C 2.473 178.509 176.117 -0.135 0.000 1.117 98 I CA 0.612 61.799 61.300 -0.189 0.000 1.404 98 I CB -0.767 37.182 38.000 -0.085 0.000 1.071 98 I HN 0.082 nan 8.210 nan 0.000 0.419 99 V N -0.169 119.724 119.914 -0.035 0.000 2.427 99 V HA -0.289 3.832 4.120 0.001 0.000 0.248 99 V C 2.366 178.493 176.094 0.054 0.000 1.051 99 V CA 2.668 64.984 62.300 0.028 0.000 1.048 99 V CB -0.552 31.298 31.823 0.045 0.000 0.666 99 V HN 0.488 nan 8.190 nan 0.000 0.456 100 T N 0.822 115.391 114.554 0.026 0.000 2.746 100 T HA -0.110 4.241 4.350 0.001 0.000 0.267 100 T C 2.057 176.771 174.700 0.023 0.000 1.039 100 T CA 1.724 63.862 62.100 0.064 0.000 1.142 100 T CB -0.637 68.300 68.868 0.115 0.000 0.866 100 T HN 0.709 nan 8.240 nan 0.000 0.444 101 A N 0.517 123.235 122.820 -0.170 0.000 1.908 101 A HA -0.134 4.187 4.320 0.001 0.000 0.218 101 A C 2.104 179.647 177.584 -0.067 0.000 1.181 101 A CA 1.696 53.532 52.037 -0.334 0.000 0.627 101 A CB -1.039 17.164 19.000 -1.328 0.000 0.818 101 A HN 0.595 nan 8.150 nan 0.000 0.445 102 Y N 0.595 120.804 120.300 -0.152 0.000 2.133 102 Y HA -0.171 4.379 4.550 0.001 0.000 0.287 102 Y C 2.406 178.302 175.900 -0.008 0.000 1.134 102 Y CA 1.980 60.044 58.100 -0.059 0.000 1.133 102 Y CB -0.399 38.032 38.460 -0.048 0.000 0.987 102 Y HN 0.061 nan 8.280 nan 0.000 0.502 103 V N 0.685 120.651 119.914 0.087 0.000 2.332 103 V HA -0.409 3.712 4.120 0.001 0.000 0.248 103 V C 2.359 178.428 176.094 -0.041 0.000 1.055 103 V CA 2.361 64.670 62.300 0.015 0.000 1.038 103 V CB -0.765 31.106 31.823 0.080 0.000 0.651 103 V HN 0.485 nan 8.190 nan 0.000 0.450 104 M N 0.636 120.250 119.600 0.024 0.000 2.065 104 M HA -0.201 4.280 4.480 0.001 0.000 0.259 104 M C 2.514 178.791 176.300 -0.038 0.000 1.069 104 M CA 2.640 57.967 55.300 0.045 0.000 1.110 104 M CB -1.028 31.672 32.600 0.167 0.000 1.328 104 M HN 0.625 nan 8.290 nan 0.000 0.405 105 T N -1.271 113.252 114.554 -0.052 0.000 2.759 105 T HA -0.101 4.250 4.350 0.001 0.000 0.269 105 T C 1.512 176.071 174.700 -0.235 0.000 1.042 105 T CA 1.651 63.671 62.100 -0.133 0.000 1.140 105 T CB -1.083 67.727 68.868 -0.097 0.000 0.864 105 T HN 0.401 nan 8.240 nan 0.000 0.455 106 V N 0.019 119.729 119.914 -0.339 0.000 3.506 106 V HA 0.239 4.360 4.120 0.001 0.000 0.263 106 V C 2.338 178.339 176.094 -0.154 0.000 1.203 106 V CA 0.978 63.097 62.300 -0.302 0.000 1.133 106 V CB -0.791 30.767 31.823 -0.441 0.000 0.802 106 V HN 0.731 nan 8.190 nan 0.000 0.459 107 T N -4.049 110.435 114.554 -0.117 0.000 3.000 107 T HA 0.458 4.808 4.350 0.001 0.000 0.248 107 T C 1.795 176.461 174.700 -0.058 0.000 1.034 107 T CA 1.117 63.178 62.100 -0.066 0.000 1.060 107 T CB 0.569 69.413 68.868 -0.040 0.000 0.983 107 T HN 1.458 nan 8.240 nan 0.000 0.482 108 G N 1.520 110.281 108.800 -0.065 0.000 2.175 108 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 108 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 108 G C -0.036 174.842 174.900 -0.036 0.000 0.982 108 G CA 0.115 45.179 45.100 -0.061 0.000 0.641 108 G HN 0.639 nan 8.290 nan 0.000 0.527 109 L N 1.227 122.438 121.223 -0.020 0.000 2.452 109 L HA 0.543 4.883 4.340 0.001 0.000 0.267 109 L C 1.607 178.493 176.870 0.028 0.000 1.188 109 L CA -0.005 54.833 54.840 -0.004 0.000 0.821 109 L CB 0.556 42.613 42.059 -0.003 0.000 1.102 109 L HN 0.225 nan 8.230 nan 0.000 0.470 110 G N 0.989 109.802 108.800 0.021 0.000 2.569 110 G HA2 -0.027 3.933 3.960 0.001 0.000 0.249 110 G HA3 -0.027 3.933 3.960 0.001 0.000 0.249 110 G C 0.741 175.687 174.900 0.077 0.000 1.216 110 G CA -0.351 44.785 45.100 0.060 0.000 0.845 110 G HN 1.006 nan 8.290 nan 0.000 0.568 111 W N 1.939 123.288 121.300 0.080 0.000 2.342 111 W HA -0.157 4.503 4.660 0.001 0.000 0.297 111 W C 1.700 178.262 176.519 0.071 0.000 1.213 111 W CA 0.752 58.151 57.345 0.089 0.000 1.251 111 W CB -0.517 29.020 29.460 0.128 0.000 1.136 111 W HN 0.580 nan 8.180 nan 0.000 0.526 112 R N 0.721 120.687 120.500 -0.890 0.000 2.081 112 R HA -0.139 4.201 4.340 0.001 0.000 0.235 112 R C 1.927 178.037 176.300 -0.317 0.000 1.131 112 R CA 2.025 57.620 56.100 -0.841 0.000 0.960 112 R CB -0.481 29.235 30.300 -0.973 0.000 0.856 112 R HN 0.046 nan 8.270 nan 0.000 0.436 113 D N 0.043 120.317 120.400 -0.211 0.000 2.117 113 D HA -0.111 4.530 4.640 0.001 0.000 0.198 113 D C 1.995 178.269 176.300 -0.044 0.000 0.982 113 D CA 1.009 54.947 54.000 -0.103 0.000 0.828 113 D CB -0.194 40.563 40.800 -0.072 0.000 0.967 113 D HN -0.013 nan 8.370 nan 0.000 0.464 114 V N 1.447 121.359 119.914 -0.004 0.000 2.261 114 V HA -0.199 3.921 4.120 0.001 0.000 0.246 114 V C 2.617 178.747 176.094 0.060 0.000 1.047 114 V CA 1.115 63.441 62.300 0.044 0.000 1.015 114 V CB -0.465 31.413 31.823 0.092 0.000 0.642 114 V HN 0.236 nan 8.190 nan 0.000 0.446 115 L N -0.051 121.226 121.223 0.091 0.000 2.012 115 L HA -0.251 4.090 4.340 0.001 0.000 0.210 115 L C 2.667 179.572 176.870 0.058 0.000 1.073 115 L CA 2.423 57.333 54.840 0.117 0.000 0.748 115 L CB -0.388 41.792 42.059 0.203 0.000 0.891 115 L HN 0.508 nan 8.230 nan 0.000 0.431 116 E N -0.262 119.942 120.200 0.007 0.000 2.070 116 E HA -0.286 4.064 4.350 0.001 0.000 0.197 116 E C 2.032 178.635 176.600 0.005 0.000 1.004 116 E CA 1.493 57.889 56.400 -0.007 0.000 0.805 116 E CB -0.075 29.598 29.700 -0.045 0.000 0.744 116 E HN 0.608 nan 8.360 nan 0.000 0.451 117 A N 0.908 123.731 122.820 0.005 0.000 1.902 117 A HA -0.150 4.170 4.320 0.001 0.000 0.217 117 A C 2.179 179.774 177.584 0.019 0.000 1.181 117 A CA 1.273 53.315 52.037 0.008 0.000 0.623 117 A CB -0.566 18.437 19.000 0.005 0.000 0.818 117 A HN 0.350 nan 8.150 nan 0.000 0.443 118 I N -0.525 120.065 120.570 0.033 0.000 2.226 118 I HA -0.264 3.907 4.170 0.001 0.000 0.245 118 I C 2.284 178.425 176.117 0.040 0.000 1.100 118 I CA 1.519 62.844 61.300 0.041 0.000 1.374 118 I CB -0.269 37.768 38.000 0.061 0.000 1.057 118 I HN 0.295 nan 8.210 nan 0.000 0.413 119 K N 0.851 121.277 120.400 0.042 0.000 2.280 119 K HA -0.105 4.216 4.320 0.001 0.000 0.202 119 K C 2.137 178.753 176.600 0.028 0.000 1.047 119 K CA 1.107 57.418 56.287 0.040 0.000 0.942 119 K CB -0.169 32.356 32.500 0.041 0.000 0.739 119 K HN 0.319 nan 8.250 nan 0.000 0.457 120 A N 1.154 123.986 122.820 0.021 0.000 1.972 120 A HA -0.153 4.168 4.320 0.001 0.000 0.219 120 A C 2.150 179.744 177.584 0.016 0.000 1.169 120 A CA 2.119 54.165 52.037 0.014 0.000 0.635 120 A CB -0.551 18.454 19.000 0.009 0.000 0.810 120 A HN 0.428 nan 8.150 nan 0.000 0.446 121 T N -3.768 110.798 114.554 0.020 0.000 3.038 121 T HA 0.208 4.559 4.350 0.001 0.000 0.244 121 T C 1.099 175.816 174.700 0.027 0.000 1.016 121 T CA 0.492 62.604 62.100 0.021 0.000 1.098 121 T CB 0.004 68.884 68.868 0.019 0.000 0.954 121 T HN 0.330 nan 8.240 nan 0.000 0.469 122 R N 2.542 123.062 120.500 0.033 0.000 2.587 122 R HA 0.287 4.628 4.340 0.001 0.000 0.283 122 R C -2.045 174.280 176.300 0.041 0.000 1.472 122 R CA -2.040 54.083 56.100 0.039 0.000 1.578 122 R CB 0.993 31.323 30.300 0.048 0.000 1.130 122 R HN 0.073 nan 8.270 nan 0.000 0.602 123 P HA -0.181 nan 4.420 nan 0.000 0.220 123 P C 1.102 178.427 177.300 0.041 0.000 1.144 123 P CA 1.188 64.309 63.100 0.035 0.000 0.800 123 P CB -0.039 31.677 31.700 0.027 0.000 0.772 124 I N -3.468 117.126 120.570 0.040 0.000 3.291 124 I HA 0.184 4.354 4.170 0.001 0.000 0.279 124 I C 0.984 177.136 176.117 0.058 0.000 1.294 124 I CA -0.170 61.156 61.300 0.044 0.000 1.428 124 I CB -0.888 37.133 38.000 0.035 0.000 1.070 124 I HN -0.236 nan 8.210 nan 0.000 0.478 125 A N 2.920 125.779 122.820 0.065 0.000 2.548 125 A HA 0.197 4.517 4.320 0.001 0.000 0.247 125 A C -0.000 177.641 177.584 0.096 0.000 1.067 125 A CA 0.440 52.527 52.037 0.083 0.000 0.757 125 A CB -0.385 18.666 19.000 0.085 0.000 0.996 125 A HN 0.693 nan 8.150 nan 0.000 0.504 126 N N 2.550 121.316 118.700 0.110 0.000 3.321 126 N HA 0.230 4.971 4.740 0.001 0.000 0.217 126 N C -3.312 172.275 175.510 0.127 0.000 1.405 126 N CA -0.860 52.261 53.050 0.119 0.000 0.799 126 N CB 1.611 40.152 38.487 0.090 0.000 1.619 126 N HN 0.321 nan 8.380 nan 0.000 0.648 127 P HA 0.142 nan 4.420 nan 0.000 0.275 127 P C -0.227 177.125 177.300 0.087 0.000 1.228 127 P CA -0.211 63.016 63.100 0.211 0.000 0.786 127 P CB 0.721 32.604 31.700 0.305 0.000 0.927 128 N N 2.816 121.460 118.700 -0.092 0.000 2.267 128 N HA -0.032 4.709 4.740 0.001 0.000 0.226 128 N C -1.777 173.654 175.510 -0.131 0.000 1.314 128 N CA -0.936 51.986 53.050 -0.213 0.000 0.887 128 N CB -0.282 37.917 38.487 -0.479 0.000 1.120 128 N HN 0.158 nan 8.380 nan 0.000 0.440 129 P HA -0.160 nan 4.420 nan 0.000 0.216 129 P C 1.454 178.722 177.300 -0.053 0.000 1.157 129 P CA 2.076 65.145 63.100 -0.052 0.000 0.880 129 P CB -0.316 31.355 31.700 -0.048 0.000 0.791 130 G N -1.179 107.567 108.800 -0.090 0.000 2.421 130 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 130 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 130 G C 1.219 176.201 174.900 0.135 0.000 1.171 130 G CA 0.467 45.561 45.100 -0.011 0.000 0.775 130 G HN 0.102 nan 8.290 nan 0.000 0.543 131 F N 1.457 121.373 119.950 -0.056 0.000 2.161 131 F HA -0.001 4.527 4.527 0.001 0.000 0.300 131 F C 2.812 178.537 175.800 -0.124 0.000 1.089 131 F CA 0.869 58.840 58.000 -0.049 0.000 1.282 131 F CB -0.833 38.167 39.000 0.001 0.000 1.010 131 F HN 0.113 nan 8.300 nan 0.000 0.485 132 R N -0.185 120.323 120.500 0.014 0.000 2.081 132 R HA -0.177 4.164 4.340 0.001 0.000 0.235 132 R C 2.239 178.255 176.300 -0.474 0.000 1.131 132 R CA 1.303 57.206 56.100 -0.327 0.000 0.960 132 R CB -0.658 29.524 30.300 -0.196 0.000 0.856 132 R HN 0.231 nan 8.270 nan 0.000 0.436 133 Q N 1.413 121.091 119.800 -0.203 0.000 2.124 133 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 133 Q C 1.823 177.749 176.000 -0.124 0.000 0.977 133 Q CA 1.739 57.452 55.803 -0.149 0.000 0.850 133 Q CB 0.098 28.801 28.738 -0.058 0.000 0.901 133 Q HN 0.508 nan 8.270 nan 0.000 0.429 134 Q N -0.117 119.640 119.800 -0.073 0.000 2.079 134 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 134 Q C 2.383 178.415 176.000 0.053 0.000 0.974 134 Q CA 1.141 56.925 55.803 -0.033 0.000 0.840 134 Q CB -0.001 28.686 28.738 -0.084 0.000 0.898 134 Q HN 0.352 nan 8.270 nan 0.000 0.430 135 L N 0.498 121.703 121.223 -0.030 0.000 2.083 135 L HA -0.216 4.124 4.340 0.001 0.000 0.209 135 L C 2.453 179.274 176.870 -0.082 0.000 1.083 135 L CA 1.156 56.009 54.840 0.023 0.000 0.752 135 L CB -0.347 41.595 42.059 -0.194 0.000 0.899 135 L HN 0.245 nan 8.230 nan 0.000 0.433 136 E N 0.894 120.839 120.200 -0.425 0.000 2.023 136 E HA -0.312 4.038 4.350 0.001 0.000 0.196 136 E C 2.054 178.723 176.600 0.116 0.000 1.003 136 E CA 1.972 58.269 56.400 -0.171 0.000 0.809 136 E CB -0.155 29.465 29.700 -0.134 0.000 0.755 136 E HN 0.443 nan 8.360 nan 0.000 0.449 137 E N -0.943 119.311 120.200 0.090 0.000 2.085 137 E HA -0.231 4.120 4.350 0.001 0.000 0.194 137 E C 2.016 178.768 176.600 0.253 0.000 0.994 137 E CA 1.262 57.747 56.400 0.141 0.000 0.801 137 E CB -0.437 29.312 29.700 0.082 0.000 0.743 137 E HN 0.411 nan 8.360 nan 0.000 0.453 138 F N 1.195 121.232 119.950 0.144 0.000 2.126 138 F HA -0.044 4.483 4.527 0.001 0.000 0.299 138 F C 2.003 177.922 175.800 0.198 0.000 1.096 138 F CA 2.017 60.136 58.000 0.198 0.000 1.255 138 F CB -0.708 38.485 39.000 0.321 0.000 0.997 138 F HN 0.070 nan 8.300 nan 0.000 0.479 139 G N -0.368 108.483 108.800 0.086 0.000 2.598 139 G HA2 -0.253 3.708 3.960 0.001 0.000 0.215 139 G HA3 -0.253 3.708 3.960 0.001 0.000 0.215 139 G C 1.540 176.479 174.900 0.064 0.000 1.131 139 G CA 0.338 45.435 45.100 -0.004 0.000 0.785 139 G HN 0.650 nan 8.290 nan 0.000 0.539 140 W N 0.596 121.865 121.300 -0.053 0.000 2.380 140 W HA 0.052 4.713 4.660 0.001 0.000 0.317 140 W C 2.009 178.484 176.519 -0.074 0.000 1.196 140 W CA 1.883 59.209 57.345 -0.032 0.000 1.307 140 W CB 0.178 29.638 29.460 0.001 0.000 1.157 140 W HN 0.278 nan 8.180 nan 0.000 0.483 141 A N -1.225 121.528 122.820 -0.111 0.000 1.853 141 A HA 0.072 4.392 4.320 0.001 0.000 0.204 141 A C 1.780 179.247 177.584 -0.195 0.000 1.724 141 A CA 0.659 52.557 52.037 -0.231 0.000 1.105 141 A CB -0.491 18.421 19.000 -0.147 0.000 1.101 141 A HN 0.094 nan 8.150 nan 0.000 0.495 142 S N 0.718 116.329 115.700 -0.148 0.000 2.368 142 S HA -0.246 4.224 4.470 0.001 0.000 0.226 142 S C 2.222 176.607 174.600 -0.359 0.000 1.044 142 S CA 2.003 60.116 58.200 -0.144 0.000 1.062 142 S CB -0.517 62.722 63.200 0.064 0.000 0.931 142 S HN 0.662 nan 8.310 nan 0.000 0.440 143 S N 0.819 115.968 115.700 -0.918 0.000 2.365 143 S HA -0.237 4.234 4.470 0.001 0.000 0.225 143 S C 2.002 176.413 174.600 -0.315 0.000 1.039 143 S CA 1.691 59.390 58.200 -0.835 0.000 1.033 143 S CB -0.396 62.270 63.200 -0.890 0.000 0.887 143 S HN 0.459 nan 8.310 nan 0.000 0.447 144 Q N 1.145 120.782 119.800 -0.272 0.000 2.079 144 Q HA 0.007 4.347 4.340 0.001 0.000 0.200 144 Q C 2.227 178.153 176.000 -0.124 0.000 0.974 144 Q CA 1.562 57.257 55.803 -0.180 0.000 0.840 144 Q CB -0.334 28.291 28.738 -0.188 0.000 0.898 144 Q HN 0.571 nan 8.270 nan 0.000 0.430 145 K N 0.253 120.587 120.400 -0.111 0.000 2.026 145 K HA -0.175 4.145 4.320 0.001 0.000 0.208 145 K C 1.907 178.493 176.600 -0.022 0.000 1.048 145 K CA 1.133 57.386 56.287 -0.056 0.000 0.929 145 K CB -0.269 32.212 32.500 -0.032 0.000 0.713 145 K HN 0.186 nan 8.250 nan 0.000 0.439 146 L N 2.313 123.537 121.223 0.001 0.000 2.081 146 L HA -0.202 4.138 4.340 0.001 0.000 0.212 146 L C 2.468 179.342 176.870 0.006 0.000 1.080 146 L CA 1.712 56.584 54.840 0.053 0.000 0.754 146 L CB -0.730 41.417 42.059 0.148 0.000 0.893 146 L HN 0.223 nan 8.230 nan 0.000 0.433 147 R N 0.715 121.187 120.500 -0.047 0.000 2.120 147 R HA -0.195 4.145 4.340 0.001 0.000 0.234 147 R C 2.346 178.619 176.300 -0.044 0.000 1.123 147 R CA 1.781 57.831 56.100 -0.084 0.000 0.975 147 R CB -0.349 29.885 30.300 -0.110 0.000 0.866 147 R HN 0.645 nan 8.270 nan 0.000 0.446 148 R N 0.162 120.644 120.500 -0.030 0.000 2.115 148 R HA -0.011 4.329 4.340 0.001 0.000 0.226 148 R C 2.089 178.393 176.300 0.006 0.000 1.100 148 R CA 1.244 57.335 56.100 -0.015 0.000 0.980 148 R CB -0.449 29.838 30.300 -0.023 0.000 0.875 148 R HN 0.268 nan 8.270 nan 0.000 0.445 149 Q N 0.882 120.691 119.800 0.016 0.000 2.119 149 Q HA -0.045 4.296 4.340 0.001 0.000 0.201 149 Q C 2.247 178.281 176.000 0.058 0.000 0.972 149 Q CA 1.456 57.277 55.803 0.029 0.000 0.847 149 Q CB -0.123 28.642 28.738 0.045 0.000 0.903 149 Q HN 0.408 nan 8.270 nan 0.000 0.433 150 L N 0.520 121.799 121.223 0.093 0.000 2.131 150 L HA -0.196 4.144 4.340 0.001 0.000 0.210 150 L C 2.401 179.417 176.870 0.244 0.000 1.092 150 L CA 0.994 55.968 54.840 0.223 0.000 0.759 150 L CB -0.302 41.779 42.059 0.036 0.000 0.903 150 L HN 0.219 nan 8.230 nan 0.000 0.435 151 E N 0.822 121.095 120.200 0.122 0.000 2.077 151 E HA -0.225 4.125 4.350 0.001 0.000 0.193 151 E C 1.970 178.614 176.600 0.073 0.000 0.989 151 E CA 1.415 57.879 56.400 0.106 0.000 0.800 151 E CB 0.053 29.783 29.700 0.051 0.000 0.746 151 E HN 0.417 nan 8.360 nan 0.000 0.452 152 E N -0.719 119.499 120.200 0.030 0.000 2.274 152 E HA -0.109 4.241 4.350 0.001 0.000 0.194 152 E C 2.068 178.626 176.600 -0.069 0.000 0.996 152 E CA 0.505 56.898 56.400 -0.012 0.000 0.840 152 E CB 0.079 29.766 29.700 -0.021 0.000 0.772 152 E HN 0.006 nan 8.360 nan 0.000 0.491 153 R N -0.475 119.948 120.500 -0.129 0.000 2.112 153 R HA 0.095 4.436 4.340 0.001 0.000 0.216 153 R C -0.108 175.844 176.300 -0.580 0.000 1.080 153 R CA 0.750 56.585 56.100 -0.442 0.000 0.996 153 R CB 0.386 30.238 30.300 -0.746 0.000 0.902 153 R HN -0.074 nan 8.270 nan 0.000 0.449 154 F N -1.789 118.203 119.950 0.071 0.000 2.598 154 F HA 0.548 5.075 4.527 0.001 0.000 0.327 154 F C 0.648 176.461 175.800 0.023 0.000 1.057 154 F CA -1.382 56.643 58.000 0.042 0.000 0.957 154 F CB 1.507 40.528 39.000 0.035 0.000 1.278 154 F HN -0.127 nan 8.300 nan 0.000 0.484 155 G N 0.256 109.176 108.800 0.200 0.000 2.356 155 G HA2 0.382 4.343 3.960 0.001 0.000 0.312 155 G HA3 0.382 4.343 3.960 0.001 0.000 0.312 155 G C 0.190 175.127 174.900 0.062 0.000 1.096 155 G CA -0.504 44.656 45.100 0.100 0.000 0.950 155 G HN 0.842 nan 8.290 nan 0.000 0.428 156 E N 1.884 122.114 120.200 0.049 0.000 2.481 156 E HA 0.036 4.386 4.350 0.001 0.000 0.195 156 E C 1.018 177.614 176.600 -0.006 0.000 1.047 156 E CA -0.012 56.389 56.400 0.002 0.000 0.867 156 E CB 0.223 29.939 29.700 0.025 0.000 0.858 156 E HN 0.312 nan 8.360 nan 0.000 0.513 157 S N 0.000 115.704 115.700 0.006 0.000 2.498 157 S HA 0.000 4.470 4.470 0.001 0.000 0.327 157 S CA 0.000 58.201 58.200 0.001 0.000 1.107 157 S CB 0.000 63.204 63.200 0.007 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517