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 2fm9_1_A DATA FIRST_RESID 49 DATA SEQUENCE PQLEDFPALI KQASLDALFK CGKDAEALKE VFTNSNNVAG KKAIMEFAGL DATA SEQUENCE FRSALNATSD SPEAKTLLMK VGAEYTAQII KDGLKEKSAF GPWLPETKKA DATA SEQUENCE EAKLENLEKQ LLDIIKNNTG GELSKLSTNL VMQEVMPYIA SCIEHNFGCT DATA SEQUENCE LDPLTRSNLT HLVDKAAAKA VEALDMCHQK XXXXXXXXXX XXXXHLEMQT DATA SEQUENCE LIPLLLRNVF AQIPA 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 49 P HA 0.000 nan 4.420 nan 0.000 0.216 49 P C 0.000 177.404 177.300 0.173 0.000 1.155 49 P CA 0.000 63.202 63.100 0.169 0.000 0.800 49 P CB 0.000 31.785 31.700 0.141 0.000 0.726 50 Q N 1.644 121.577 119.800 0.220 0.000 2.301 50 Q HA 0.478 4.818 4.340 -0.001 0.000 0.267 50 Q C 0.382 176.567 176.000 0.308 0.000 1.035 50 Q CA -0.972 54.939 55.803 0.180 0.000 0.856 50 Q CB 2.355 31.149 28.738 0.093 0.000 1.337 50 Q HN 0.351 nan 8.270 nan 0.000 0.450 51 L N 0.884 122.238 121.223 0.219 0.000 2.079 51 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 51 L C 1.584 178.598 176.870 0.240 0.000 1.081 51 L CA 1.653 56.646 54.840 0.254 0.000 0.752 51 L CB -0.090 42.034 42.059 0.110 0.000 0.896 51 L HN 0.756 nan 8.230 nan 0.000 0.433 52 E N -0.061 120.210 120.200 0.117 0.000 2.209 52 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 52 E C 1.464 178.049 176.600 -0.025 0.000 0.993 52 E CA 1.053 57.479 56.400 0.043 0.000 0.819 52 E CB -0.203 29.505 29.700 0.014 0.000 0.745 52 E HN 0.410 nan 8.360 nan 0.000 0.477 53 D N -0.813 119.529 120.400 -0.096 0.000 2.378 53 D HA -0.061 4.579 4.640 -0.001 0.000 0.227 53 D C -0.476 175.339 176.300 -0.808 0.000 1.012 53 D CA 0.568 54.296 54.000 -0.454 0.000 0.905 53 D CB 0.036 40.464 40.800 -0.620 0.000 0.895 53 D HN 0.183 nan 8.370 nan 0.000 0.532 54 F N -0.442 119.508 119.950 0.001 0.000 2.660 54 F HA 0.284 4.810 4.527 -0.000 0.000 0.352 54 F C -1.716 174.086 175.800 0.004 0.000 1.257 54 F CA -2.102 55.900 58.000 0.003 0.000 1.200 54 F CB 1.806 40.807 39.000 0.002 0.000 1.473 54 F HN -0.252 nan 8.300 nan 0.000 0.561 55 P HA -0.290 nan 4.420 nan 0.000 0.216 55 P C 1.692 179.038 177.300 0.078 0.000 1.154 55 P CA 2.094 65.230 63.100 0.061 0.000 0.865 55 P CB 0.305 32.024 31.700 0.031 0.000 0.789 56 A N -0.966 121.910 122.820 0.094 0.000 1.930 56 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 56 A C 2.234 179.859 177.584 0.069 0.000 1.175 56 A CA 1.349 53.434 52.037 0.079 0.000 0.627 56 A CB -1.512 17.537 19.000 0.082 0.000 0.815 56 A HN 0.125 nan 8.150 nan 0.000 0.443 57 L N -1.009 120.271 121.223 0.095 0.000 2.056 57 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 57 L C 2.531 179.428 176.870 0.046 0.000 1.078 57 L CA 1.444 56.321 54.840 0.060 0.000 0.749 57 L CB -0.487 41.606 42.059 0.057 0.000 0.901 57 L HN 0.491 nan 8.230 nan 0.000 0.433 58 I N -0.111 120.500 120.570 0.067 0.000 2.439 58 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 58 I C 2.534 178.658 176.117 0.012 0.000 1.139 58 I CA 1.257 62.581 61.300 0.039 0.000 1.438 58 I CB -0.018 38.011 38.000 0.048 0.000 1.085 58 I HN 0.153 nan 8.210 nan 0.000 0.427 59 K N 0.247 120.657 120.400 0.018 0.000 2.044 59 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 59 K C 2.142 178.708 176.600 -0.056 0.000 1.049 59 K CA 2.028 58.311 56.287 -0.007 0.000 0.927 59 K CB -0.235 32.280 32.500 0.024 0.000 0.713 59 K HN 0.509 nan 8.250 nan 0.000 0.443 60 Q N -0.135 119.644 119.800 -0.036 0.000 2.050 60 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 60 Q C 2.228 178.175 176.000 -0.088 0.000 0.980 60 Q CA 1.479 57.244 55.803 -0.064 0.000 0.840 60 Q CB -0.185 28.539 28.738 -0.023 0.000 0.898 60 Q HN 0.363 nan 8.270 nan 0.000 0.424 61 A N 0.490 123.279 122.820 -0.052 0.000 1.933 61 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 61 A C 2.271 179.818 177.584 -0.061 0.000 1.175 61 A CA 1.767 53.778 52.037 -0.044 0.000 0.628 61 A CB -0.489 18.501 19.000 -0.016 0.000 0.814 61 A HN 0.258 nan 8.150 nan 0.000 0.444 62 S N -0.084 115.575 115.700 -0.068 0.000 2.355 62 S HA -0.086 4.383 4.470 -0.001 0.000 0.222 62 S C 1.824 176.307 174.600 -0.194 0.000 1.031 62 S CA 1.452 59.611 58.200 -0.069 0.000 0.993 62 S CB -0.468 62.706 63.200 -0.043 0.000 0.859 62 S HN 0.503 nan 8.310 nan 0.000 0.453 63 L N 1.425 122.437 121.223 -0.351 0.000 2.046 63 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 63 L C 2.243 178.631 176.870 -0.802 0.000 1.077 63 L CA 1.092 55.466 54.840 -0.776 0.000 0.747 63 L CB -0.633 40.905 42.059 -0.868 0.000 0.896 63 L HN 0.191 nan 8.230 nan 0.000 0.432 64 D N 0.168 120.343 120.400 -0.375 0.000 2.092 64 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 64 D C 2.245 178.486 176.300 -0.100 0.000 0.994 64 D CA 1.636 55.533 54.000 -0.171 0.000 0.828 64 D CB -0.138 40.617 40.800 -0.075 0.000 0.963 64 D HN 0.303 nan 8.370 nan 0.000 0.450 65 A N 0.891 123.676 122.820 -0.058 0.000 1.892 65 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 65 A C 2.216 179.833 177.584 0.055 0.000 1.188 65 A CA 1.548 53.627 52.037 0.070 0.000 0.631 65 A CB -0.920 18.173 19.000 0.154 0.000 0.822 65 A HN 0.277 nan 8.150 nan 0.000 0.447 66 L N -1.476 119.650 121.223 -0.161 0.000 2.012 66 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 66 L C 2.113 178.874 176.870 -0.182 0.000 1.073 66 L CA 2.060 56.611 54.840 -0.481 0.000 0.748 66 L CB -0.759 41.046 42.059 -0.424 0.000 0.891 66 L HN 0.336 nan 8.230 nan 0.000 0.431 67 F N 0.098 119.958 119.950 -0.151 0.000 2.325 67 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 67 F C 2.468 178.225 175.800 -0.071 0.000 1.090 67 F CA 0.905 58.835 58.000 -0.117 0.000 1.392 67 F CB -1.120 37.817 39.000 -0.105 0.000 1.053 67 F HN 0.177 nan 8.300 nan 0.000 0.521 68 K N 0.526 120.997 120.400 0.120 0.000 2.281 68 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 68 K C 1.958 178.608 176.600 0.084 0.000 1.046 68 K CA 1.507 57.848 56.287 0.091 0.000 0.938 68 K CB -0.207 32.344 32.500 0.086 0.000 0.737 68 K HN 0.466 nan 8.250 nan 0.000 0.458 69 C N -1.259 118.077 119.300 0.061 0.000 2.626 69 C HA 0.374 4.833 4.460 -0.001 0.000 0.266 69 C C 1.176 176.195 174.990 0.049 0.000 1.317 69 C CA -0.695 58.368 59.018 0.076 0.000 1.716 69 C CB -1.219 26.580 27.740 0.099 0.000 1.819 69 C HN 0.320 nan 8.230 nan 0.000 0.578 70 G N 0.311 109.133 108.800 0.037 0.000 2.537 70 G HA2 0.416 4.375 3.960 -0.001 0.000 0.297 70 G HA3 0.416 4.375 3.960 -0.001 0.000 0.297 70 G C 0.589 175.500 174.900 0.017 0.000 1.310 70 G CA -0.443 44.669 45.100 0.020 0.000 1.027 70 G HN 0.216 nan 8.290 nan 0.000 0.505 71 K N -0.703 119.698 120.400 0.001 0.000 2.167 71 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 71 K C -0.086 176.511 176.600 -0.005 0.000 1.052 71 K CA 0.761 57.049 56.287 0.001 0.000 0.956 71 K CB 0.287 32.785 32.500 -0.005 0.000 0.735 71 K HN 0.477 nan 8.250 nan 0.000 0.451 72 D N -0.726 119.660 120.400 -0.024 0.000 2.386 72 D HA 0.303 4.942 4.640 -0.001 0.000 0.247 72 D C 0.253 176.523 176.300 -0.049 0.000 1.336 72 D CA -0.186 53.797 54.000 -0.029 0.000 0.976 72 D CB 1.386 42.165 40.800 -0.036 0.000 1.257 72 D HN -0.036 nan 8.370 nan 0.000 0.570 73 A N 3.407 126.219 122.820 -0.012 0.000 1.902 73 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 73 A C 1.833 179.396 177.584 -0.036 0.000 1.181 73 A CA 1.837 53.880 52.037 0.011 0.000 0.623 73 A CB -0.328 18.720 19.000 0.080 0.000 0.818 73 A HN 0.557 nan 8.150 nan 0.000 0.443 74 E N 0.533 120.720 120.200 -0.022 0.000 2.058 74 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 74 E C 1.983 178.541 176.600 -0.071 0.000 0.997 74 E CA 1.896 58.280 56.400 -0.026 0.000 0.801 74 E CB -0.562 29.131 29.700 -0.011 0.000 0.746 74 E HN 0.459 nan 8.360 nan 0.000 0.450 75 A N 0.500 123.266 122.820 -0.091 0.000 1.877 75 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 75 A C 2.401 179.865 177.584 -0.199 0.000 1.186 75 A CA 1.582 53.551 52.037 -0.114 0.000 0.620 75 A CB -0.877 18.065 19.000 -0.096 0.000 0.822 75 A HN 0.353 nan 8.150 nan 0.000 0.443 76 L N -0.580 120.447 121.223 -0.327 0.000 2.012 76 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 76 L C 2.656 179.102 176.870 -0.706 0.000 1.073 76 L CA 2.129 56.572 54.840 -0.661 0.000 0.748 76 L CB -0.390 41.009 42.059 -1.100 0.000 0.891 76 L HN 0.471 nan 8.230 nan 0.000 0.431 77 K N 0.121 120.259 120.400 -0.438 0.000 2.147 77 K HA -0.209 4.110 4.320 -0.001 0.000 0.205 77 K C 1.911 178.520 176.600 0.016 0.000 1.049 77 K CA 1.457 57.711 56.287 -0.056 0.000 0.936 77 K CB 0.051 32.612 32.500 0.101 0.000 0.722 77 K HN 0.369 nan 8.250 nan 0.000 0.446 78 E N -0.127 120.043 120.200 -0.049 0.000 2.072 78 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 78 E C 1.974 178.561 176.600 -0.023 0.000 0.985 78 E CA 1.312 57.700 56.400 -0.019 0.000 0.801 78 E CB 0.120 29.799 29.700 -0.036 0.000 0.750 78 E HN 0.101 nan 8.360 nan 0.000 0.452 79 V N 1.010 120.882 119.914 -0.070 0.000 2.358 79 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 79 V C 1.979 178.048 176.094 -0.040 0.000 1.047 79 V CA 1.623 63.877 62.300 -0.076 0.000 1.035 79 V CB -0.482 31.263 31.823 -0.130 0.000 0.658 79 V HN 0.225 nan 8.190 nan 0.000 0.452 80 F N 2.004 121.869 119.950 -0.141 0.000 2.075 80 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 80 F C 2.776 178.578 175.800 0.003 0.000 1.113 80 F CA 2.356 60.331 58.000 -0.041 0.000 1.218 80 F CB -0.587 38.465 39.000 0.087 0.000 0.984 80 F HN 0.295 nan 8.300 nan 0.000 0.472 81 T N -1.615 113.067 114.554 0.213 0.000 2.821 81 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 81 T C 1.649 176.336 174.700 -0.021 0.000 1.046 81 T CA 1.475 63.642 62.100 0.112 0.000 1.139 81 T CB -0.675 68.287 68.868 0.156 0.000 0.871 81 T HN 0.229 nan 8.240 nan 0.000 0.454 82 N N 1.653 120.337 118.700 -0.027 0.000 2.494 82 N HA 0.117 4.857 4.740 -0.001 0.000 0.182 82 N C 0.723 176.187 175.510 -0.078 0.000 1.076 82 N CA 0.244 53.267 53.050 -0.044 0.000 0.908 82 N CB -0.162 38.306 38.487 -0.032 0.000 0.967 82 N HN 0.493 nan 8.380 nan 0.000 0.449 83 S N 0.610 116.232 115.700 -0.131 0.000 2.580 83 S HA 0.184 4.653 4.470 -0.001 0.000 0.274 83 S C 0.849 175.365 174.600 -0.140 0.000 1.329 83 S CA -0.476 57.639 58.200 -0.142 0.000 1.036 83 S CB 0.516 63.600 63.200 -0.192 0.000 0.919 83 S HN 0.146 nan 8.310 nan 0.000 0.515 84 N N 2.903 121.545 118.700 -0.097 0.000 2.203 84 N HA 0.053 4.792 4.740 -0.001 0.000 0.207 84 N C -0.517 174.950 175.510 -0.072 0.000 1.130 84 N CA -0.065 52.938 53.050 -0.079 0.000 0.861 84 N CB -0.077 38.380 38.487 -0.051 0.000 1.005 84 N HN 0.515 nan 8.380 nan 0.000 0.507 85 N N 1.817 120.469 118.700 -0.080 0.000 2.415 85 N HA 0.055 4.794 4.740 -0.001 0.000 0.250 85 N C 1.174 176.648 175.510 -0.059 0.000 1.127 85 N CA 0.014 53.031 53.050 -0.054 0.000 0.945 85 N CB 0.973 39.441 38.487 -0.031 0.000 1.196 85 N HN -0.215 nan 8.380 nan 0.000 0.499 86 V N 3.741 123.629 119.914 -0.043 0.000 2.295 86 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 86 V C 2.320 178.416 176.094 0.004 0.000 1.049 86 V CA 2.250 64.531 62.300 -0.030 0.000 1.024 86 V CB -0.843 30.968 31.823 -0.020 0.000 0.648 86 V HN 0.736 nan 8.190 nan 0.000 0.447 87 A N 0.484 123.311 122.820 0.012 0.000 1.898 87 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 87 A C 2.419 180.060 177.584 0.094 0.000 1.181 87 A CA 1.870 53.932 52.037 0.042 0.000 0.620 87 A CB -1.221 17.784 19.000 0.008 0.000 0.819 87 A HN 0.521 nan 8.150 nan 0.000 0.442 88 G N -0.155 108.698 108.800 0.088 0.000 2.418 88 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 88 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 88 G C 1.666 176.657 174.900 0.152 0.000 1.158 88 G CA 1.119 46.317 45.100 0.164 0.000 0.771 88 G HN 0.584 nan 8.290 nan 0.000 0.545 89 K N 0.274 120.699 120.400 0.041 0.000 2.097 89 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 89 K C 2.377 179.122 176.600 0.241 0.000 1.049 89 K CA 1.336 57.647 56.287 0.040 0.000 0.933 89 K CB -0.056 32.258 32.500 -0.310 0.000 0.717 89 K HN 0.229 nan 8.250 nan 0.000 0.442 90 K N 1.608 122.112 120.400 0.173 0.000 2.097 90 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 90 K C 1.841 178.590 176.600 0.248 0.000 1.050 90 K CA 1.465 57.869 56.287 0.195 0.000 0.938 90 K CB -0.326 32.254 32.500 0.134 0.000 0.718 90 K HN 0.088 nan 8.250 nan 0.000 0.442 91 A N 0.763 123.757 122.820 0.290 0.000 1.902 91 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 91 A C 2.256 180.120 177.584 0.468 0.000 1.181 91 A CA 1.730 54.003 52.037 0.393 0.000 0.623 91 A CB -0.643 18.643 19.000 0.477 0.000 0.818 91 A HN 0.352 nan 8.150 nan 0.000 0.443 92 I N -0.751 120.082 120.570 0.440 0.000 2.252 92 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 92 I C 2.731 179.047 176.117 0.332 0.000 1.102 92 I CA 1.406 62.968 61.300 0.436 0.000 1.385 92 I CB -0.327 37.898 38.000 0.376 0.000 1.064 92 I HN 0.324 nan 8.210 nan 0.000 0.414 93 M N -0.049 119.735 119.600 0.306 0.000 2.106 93 M HA -0.278 4.201 4.480 -0.001 0.000 0.259 93 M C 2.367 178.765 176.300 0.164 0.000 1.068 93 M CA 1.872 57.281 55.300 0.182 0.000 1.100 93 M CB -0.584 32.143 32.600 0.213 0.000 1.351 93 M HN 0.274 nan 8.290 nan 0.000 0.404 94 E N 0.102 120.429 120.200 0.212 0.000 2.077 94 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 94 E C 1.904 178.607 176.600 0.172 0.000 0.989 94 E CA 1.235 57.740 56.400 0.175 0.000 0.800 94 E CB -0.113 29.702 29.700 0.193 0.000 0.746 94 E HN 0.461 nan 8.360 nan 0.000 0.452 95 F N 1.045 121.038 119.950 0.072 0.000 2.134 95 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 95 F C 2.203 178.000 175.800 -0.005 0.000 1.097 95 F CA 1.507 59.485 58.000 -0.035 0.000 1.264 95 F CB -0.259 38.618 39.000 -0.205 0.000 1.001 95 F HN 0.095 nan 8.300 nan 0.000 0.479 96 A N 0.291 123.271 122.820 0.266 0.000 1.908 96 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 96 A C 2.459 180.094 177.584 0.085 0.000 1.181 96 A CA 1.843 53.953 52.037 0.122 0.000 0.627 96 A CB -1.824 17.141 19.000 -0.058 0.000 0.818 96 A HN 0.504 nan 8.150 nan 0.000 0.445 97 G N -0.308 108.519 108.800 0.046 0.000 2.418 97 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 97 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 97 G C 1.546 176.436 174.900 -0.017 0.000 1.158 97 G CA 1.014 46.123 45.100 0.016 0.000 0.771 97 G HN 0.441 nan 8.290 nan 0.000 0.545 98 L N -0.881 120.306 121.223 -0.061 0.000 2.083 98 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 98 L C 2.530 179.302 176.870 -0.163 0.000 1.083 98 L CA 0.858 55.611 54.840 -0.146 0.000 0.752 98 L CB -0.355 41.551 42.059 -0.255 0.000 0.899 98 L HN 0.244 nan 8.230 nan 0.000 0.433 99 F N 0.580 120.368 119.950 -0.271 0.000 2.146 99 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 99 F C 2.809 178.541 175.800 -0.114 0.000 1.096 99 F CA 1.348 59.223 58.000 -0.208 0.000 1.275 99 F CB -0.200 38.737 39.000 -0.104 0.000 1.008 99 F HN -0.127 nan 8.300 nan 0.000 0.480 100 R N -0.012 120.502 120.500 0.022 0.000 2.080 100 R HA -0.171 4.169 4.340 -0.001 0.000 0.236 100 R C 2.308 178.536 176.300 -0.120 0.000 1.137 100 R CA 2.008 58.082 56.100 -0.044 0.000 0.943 100 R CB -0.662 29.641 30.300 0.005 0.000 0.846 100 R HN 0.279 nan 8.270 nan 0.000 0.431 101 S N 0.422 116.056 115.700 -0.109 0.000 2.374 101 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 101 S C 1.979 176.487 174.600 -0.154 0.000 1.037 101 S CA 1.377 59.509 58.200 -0.113 0.000 1.024 101 S CB -0.279 62.863 63.200 -0.096 0.000 0.861 101 S HN 0.595 nan 8.310 nan 0.000 0.456 102 A N 1.112 123.798 122.820 -0.223 0.000 1.930 102 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 102 A C 2.121 179.534 177.584 -0.285 0.000 1.175 102 A CA 0.929 52.811 52.037 -0.258 0.000 0.627 102 A CB -0.632 18.174 19.000 -0.324 0.000 0.815 102 A HN 0.434 nan 8.150 nan 0.000 0.443 103 L N -0.108 120.893 121.223 -0.369 0.000 1.989 103 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 103 L C 2.372 179.144 176.870 -0.162 0.000 1.071 103 L CA 1.472 56.135 54.840 -0.295 0.000 0.749 103 L CB -0.627 41.268 42.059 -0.273 0.000 0.890 103 L HN 0.381 nan 8.230 nan 0.000 0.431 104 N N 0.186 118.807 118.700 -0.131 0.000 2.120 104 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 104 N C 1.756 177.221 175.510 -0.074 0.000 1.024 104 N CA 1.617 54.616 53.050 -0.084 0.000 0.852 104 N CB -0.379 38.067 38.487 -0.069 0.000 1.003 104 N HN 0.334 nan 8.380 nan 0.000 0.424 105 A N 0.076 122.843 122.820 -0.087 0.000 2.119 105 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 105 A C 1.910 179.462 177.584 -0.054 0.000 1.153 105 A CA 1.682 53.681 52.037 -0.063 0.000 0.692 105 A CB -0.508 18.451 19.000 -0.068 0.000 0.799 105 A HN 0.473 nan 8.150 nan 0.000 0.458 106 T N -2.872 111.635 114.554 -0.079 0.000 3.092 106 T HA 0.093 4.443 4.350 -0.001 0.000 0.258 106 T C 1.505 176.174 174.700 -0.053 0.000 1.031 106 T CA 0.771 62.831 62.100 -0.066 0.000 0.925 106 T CB -0.293 68.519 68.868 -0.092 0.000 1.036 106 T HN 0.483 nan 8.240 nan 0.000 0.544 107 S N 1.678 117.349 115.700 -0.049 0.000 2.442 107 S HA -0.085 4.384 4.470 -0.001 0.000 0.236 107 S C 1.023 175.610 174.600 -0.022 0.000 1.007 107 S CA 0.749 58.927 58.200 -0.037 0.000 0.965 107 S CB -0.304 62.875 63.200 -0.035 0.000 0.773 107 S HN 0.466 nan 8.310 nan 0.000 0.504 108 D N 0.739 121.130 120.400 -0.015 0.000 2.402 108 D HA 0.249 4.889 4.640 -0.001 0.000 0.216 108 D C -0.281 176.011 176.300 -0.013 0.000 1.128 108 D CA 0.130 54.125 54.000 -0.008 0.000 0.833 108 D CB 0.737 41.540 40.800 0.004 0.000 0.971 108 D HN 0.353 nan 8.370 nan 0.000 0.503 109 S N 1.305 116.993 115.700 -0.020 0.000 2.542 109 S HA 0.300 4.769 4.470 -0.001 0.000 0.245 109 S C -1.809 172.777 174.600 -0.023 0.000 1.325 109 S CA -1.605 56.581 58.200 -0.024 0.000 1.176 109 S CB 1.198 64.381 63.200 -0.028 0.000 1.045 109 S HN -0.254 nan 8.310 nan 0.000 0.481 110 P HA -0.178 nan 4.420 nan 0.000 0.217 110 P C 0.908 178.202 177.300 -0.010 0.000 1.162 110 P CA 1.535 64.627 63.100 -0.013 0.000 0.901 110 P CB 0.217 31.910 31.700 -0.010 0.000 0.793 111 E N -0.857 119.335 120.200 -0.012 0.000 2.152 111 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 111 E C 2.151 178.747 176.600 -0.007 0.000 0.983 111 E CA 1.245 57.641 56.400 -0.007 0.000 0.818 111 E CB -0.940 28.755 29.700 -0.009 0.000 0.758 111 E HN 0.180 nan 8.360 nan 0.000 0.467 112 A N 1.026 123.837 122.820 -0.015 0.000 1.929 112 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 112 A C 2.062 179.629 177.584 -0.028 0.000 1.176 112 A CA 1.717 53.741 52.037 -0.021 0.000 0.628 112 A CB -0.336 18.646 19.000 -0.028 0.000 0.816 112 A HN 0.110 nan 8.150 nan 0.000 0.444 113 K N -0.228 120.154 120.400 -0.030 0.000 2.097 113 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 113 K C 1.811 178.409 176.600 -0.002 0.000 1.050 113 K CA 2.207 58.474 56.287 -0.034 0.000 0.938 113 K CB -0.744 31.738 32.500 -0.030 0.000 0.718 113 K HN 0.349 nan 8.250 nan 0.000 0.442 114 T N 1.300 115.859 114.554 0.008 0.000 2.708 114 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 114 T C 1.517 176.241 174.700 0.039 0.000 1.037 114 T CA 1.303 63.419 62.100 0.026 0.000 1.146 114 T CB -0.307 68.572 68.868 0.019 0.000 0.865 114 T HN 0.173 nan 8.240 nan 0.000 0.435 115 L N 1.301 122.540 121.223 0.027 0.000 2.042 115 L HA 0.013 4.352 4.340 -0.001 0.000 0.210 115 L C 2.169 179.075 176.870 0.060 0.000 1.076 115 L CA 1.460 56.322 54.840 0.037 0.000 0.749 115 L CB -1.005 41.064 42.059 0.018 0.000 0.893 115 L HN 0.178 nan 8.230 nan 0.000 0.432 116 L N -0.945 120.299 121.223 0.035 0.000 2.012 116 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 116 L C 2.301 179.296 176.870 0.209 0.000 1.073 116 L CA 2.009 56.880 54.840 0.051 0.000 0.748 116 L CB -0.604 41.392 42.059 -0.105 0.000 0.891 116 L HN 0.273 nan 8.230 nan 0.000 0.431 117 M N -0.734 118.967 119.600 0.168 0.000 2.229 117 M HA -0.171 4.308 4.480 -0.001 0.000 0.264 117 M C 2.260 178.676 176.300 0.194 0.000 1.063 117 M CA 1.418 56.856 55.300 0.231 0.000 1.114 117 M CB -1.108 31.583 32.600 0.152 0.000 1.387 117 M HN 0.322 nan 8.290 nan 0.000 0.420 118 K N 0.508 120.993 120.400 0.143 0.000 2.032 118 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 118 K C 1.759 178.454 176.600 0.158 0.000 1.048 118 K CA 1.504 57.864 56.287 0.123 0.000 0.927 118 K CB 0.080 32.633 32.500 0.088 0.000 0.712 118 K HN 0.173 nan 8.250 nan 0.000 0.441 119 V N 0.352 120.386 119.914 0.200 0.000 2.427 119 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 119 V C 2.398 178.692 176.094 0.333 0.000 1.051 119 V CA 1.939 64.394 62.300 0.258 0.000 1.048 119 V CB -1.048 30.948 31.823 0.289 0.000 0.666 119 V HN 0.570 nan 8.190 nan 0.000 0.456 120 G N 0.075 109.101 108.800 0.376 0.000 2.421 120 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 120 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 120 G C 1.777 176.746 174.900 0.116 0.000 1.171 120 G CA 1.160 46.388 45.100 0.212 0.000 0.775 120 G HN 0.612 nan 8.290 nan 0.000 0.543 121 A N 0.915 123.814 122.820 0.133 0.000 1.877 121 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 121 A C 2.176 179.812 177.584 0.086 0.000 1.186 121 A CA 1.956 54.047 52.037 0.090 0.000 0.620 121 A CB -0.445 18.607 19.000 0.086 0.000 0.822 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 E N -1.814 118.456 120.200 0.117 0.000 2.077 122 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 122 E C 1.921 178.594 176.600 0.122 0.000 0.989 122 E CA 1.566 58.034 56.400 0.113 0.000 0.800 122 E CB -0.298 29.482 29.700 0.133 0.000 0.746 122 E HN 0.783 nan 8.360 nan 0.000 0.452 123 Y N 1.671 121.954 120.300 -0.029 0.000 2.184 123 Y HA -0.201 4.349 4.550 -0.001 0.000 0.290 123 Y C 2.761 178.605 175.900 -0.095 0.000 1.129 123 Y CA 1.984 60.007 58.100 -0.129 0.000 1.144 123 Y CB -0.380 37.739 38.460 -0.569 0.000 0.995 123 Y HN 0.073 nan 8.280 nan 0.000 0.513 124 T N -1.849 112.707 114.554 0.005 0.000 2.867 124 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 124 T C 2.106 176.752 174.700 -0.090 0.000 1.057 124 T CA 1.035 63.093 62.100 -0.070 0.000 1.136 124 T CB -0.939 67.920 68.868 -0.016 0.000 0.874 124 T HN 0.313 nan 8.240 nan 0.000 0.466 125 A N 1.807 124.608 122.820 -0.032 0.000 1.902 125 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 125 A C 2.499 180.071 177.584 -0.020 0.000 1.181 125 A CA 1.611 53.635 52.037 -0.022 0.000 0.623 125 A CB -0.821 18.184 19.000 0.009 0.000 0.818 125 A HN 0.629 nan 8.150 nan 0.000 0.443 126 Q N -0.700 119.101 119.800 0.002 0.000 2.119 126 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 126 Q C 2.043 178.113 176.000 0.117 0.000 0.972 126 Q CA 1.325 57.175 55.803 0.078 0.000 0.847 126 Q CB -0.297 28.507 28.738 0.110 0.000 0.903 126 Q HN 0.759 nan 8.270 nan 0.000 0.433 127 I N 0.531 121.014 120.570 -0.145 0.000 2.226 127 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 127 I C 2.093 178.092 176.117 -0.197 0.000 1.100 127 I CA 0.816 61.861 61.300 -0.425 0.000 1.374 127 I CB -0.237 37.410 38.000 -0.587 0.000 1.057 127 I HN 0.226 nan 8.210 nan 0.000 0.413 128 I N 0.866 121.349 120.570 -0.145 0.000 2.252 128 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 128 I C 2.447 178.534 176.117 -0.049 0.000 1.102 128 I CA 1.667 62.905 61.300 -0.103 0.000 1.385 128 I CB -1.040 36.904 38.000 -0.094 0.000 1.064 128 I HN 0.246 nan 8.210 nan 0.000 0.414 129 K N 0.389 120.779 120.400 -0.017 0.000 2.097 129 K HA -0.225 4.094 4.320 -0.001 0.000 0.205 129 K C 1.774 178.391 176.600 0.029 0.000 1.050 129 K CA 1.803 58.096 56.287 0.009 0.000 0.938 129 K CB -0.131 32.382 32.500 0.021 0.000 0.718 129 K HN 0.276 nan 8.250 nan 0.000 0.442 130 D N -1.345 119.096 120.400 0.068 0.000 2.084 130 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 130 D C 1.199 177.525 176.300 0.043 0.000 0.985 130 D CA 2.011 56.071 54.000 0.100 0.000 0.826 130 D CB 0.135 41.097 40.800 0.270 0.000 0.978 130 D HN 0.304 nan 8.370 nan 0.000 0.456 131 G N -0.861 107.936 108.800 -0.005 0.000 2.199 131 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.254 131 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.254 131 G C 0.635 175.512 174.900 -0.038 0.000 0.982 131 G CA 0.242 45.323 45.100 -0.032 0.000 0.632 131 G HN 0.542 nan 8.290 nan 0.000 0.529 132 L N -0.903 120.313 121.223 -0.013 0.000 3.634 132 L HA -0.157 4.183 4.340 -0.001 0.000 0.423 132 L C 1.291 178.148 176.870 -0.022 0.000 1.253 132 L CA 1.733 56.561 54.840 -0.020 0.000 0.885 132 L CB -1.864 40.142 42.059 -0.089 0.000 1.789 132 L HN 0.780 nan 8.230 nan 0.000 0.904 133 K N -0.358 120.041 120.400 -0.002 0.000 2.386 133 K HA 0.159 4.478 4.320 -0.001 0.000 0.249 133 K C 1.299 177.898 176.600 -0.003 0.000 1.055 133 K CA -0.113 56.170 56.287 -0.007 0.000 0.930 133 K CB 0.576 33.076 32.500 -0.000 0.000 1.230 133 K HN 0.240 nan 8.250 nan 0.000 0.507 134 E N 0.759 120.955 120.200 -0.006 0.000 2.130 134 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 134 E C -0.290 176.310 176.600 0.001 0.000 0.998 134 E CA 1.415 57.812 56.400 -0.006 0.000 0.806 134 E CB 0.329 30.026 29.700 -0.005 0.000 0.738 134 E HN 0.142 nan 8.360 nan 0.000 0.459 135 K N 0.798 121.203 120.400 0.009 0.000 2.307 135 K HA 0.301 4.620 4.320 -0.001 0.000 0.263 135 K C -1.119 175.499 176.600 0.029 0.000 0.973 135 K CA -0.279 56.016 56.287 0.014 0.000 0.846 135 K CB 1.873 34.382 32.500 0.015 0.000 1.100 135 K HN -0.075 nan 8.250 nan 0.000 0.438 136 S N 0.757 116.479 115.700 0.037 0.000 2.546 136 S HA 0.519 4.988 4.470 -0.001 0.000 0.274 136 S C 0.323 174.959 174.600 0.060 0.000 1.121 136 S CA -0.347 57.903 58.200 0.083 0.000 0.887 136 S CB 1.593 64.873 63.200 0.133 0.000 1.094 136 S HN 0.555 nan 8.310 nan 0.000 0.474 137 A N 2.591 125.445 122.820 0.057 0.000 2.209 137 A HA 0.319 4.638 4.320 -0.001 0.000 0.212 137 A C 0.003 177.427 177.584 -0.266 0.000 1.158 137 A CA 0.619 52.605 52.037 -0.085 0.000 0.742 137 A CB -0.500 18.389 19.000 -0.185 0.000 0.790 137 A HN 0.600 nan 8.150 nan 0.000 0.472 138 F N -1.310 118.676 119.950 0.061 0.000 2.436 138 F HA 0.549 5.075 4.527 -0.001 0.000 0.340 138 F C 1.358 177.188 175.800 0.050 0.000 1.113 138 F CA 0.559 58.611 58.000 0.087 0.000 1.022 138 F CB 1.911 40.937 39.000 0.043 0.000 1.128 138 F HN 0.177 nan 8.300 nan 0.000 0.466 139 G N 2.915 111.828 108.800 0.188 0.000 2.491 139 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.203 139 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.203 139 G C -1.443 173.389 174.900 -0.113 0.000 1.052 139 G CA -0.290 44.852 45.100 0.071 0.000 0.675 139 G HN 0.530 nan 8.290 nan 0.000 0.504 140 P HA 0.072 nan 4.420 nan 0.000 0.226 140 P C 0.655 177.354 177.300 -1.003 0.000 1.153 140 P CA 1.064 63.685 63.100 -0.798 0.000 0.777 140 P CB -0.210 30.756 31.700 -1.224 0.000 0.794 141 W N -1.124 120.193 121.300 0.028 0.000 3.123 141 W HA 0.291 4.950 4.660 -0.001 0.000 0.383 141 W C 0.121 176.739 176.519 0.166 0.000 1.102 141 W CA -0.583 56.755 57.345 -0.010 0.000 1.865 141 W CB -0.282 29.095 29.460 -0.137 0.000 1.111 141 W HN -0.206 nan 8.180 nan 0.000 0.621 142 L N 4.177 125.540 121.223 0.233 0.000 2.397 142 L HA 0.254 4.593 4.340 -0.001 0.000 0.271 142 L C -1.544 175.465 176.870 0.232 0.000 1.148 142 L CA -1.911 53.085 54.840 0.260 0.000 0.825 142 L CB 0.238 42.400 42.059 0.172 0.000 1.117 142 L HN -0.344 nan 8.230 nan 0.000 0.456 143 P HA 0.096 nan 4.420 nan 0.000 0.276 143 P C -0.518 176.859 177.300 0.128 0.000 1.243 143 P CA -0.175 63.082 63.100 0.261 0.000 0.768 143 P CB 0.818 32.699 31.700 0.302 0.000 0.856 144 E N 0.764 121.005 120.200 0.068 0.000 2.474 144 E HA 0.057 4.406 4.350 -0.001 0.000 0.195 144 E C 0.586 177.170 176.600 -0.027 0.000 1.039 144 E CA 0.317 56.714 56.400 -0.004 0.000 0.881 144 E CB 0.430 30.085 29.700 -0.074 0.000 0.970 144 E HN 0.598 nan 8.360 nan 0.000 0.486 145 T N -2.860 111.698 114.554 0.006 0.000 2.865 145 T HA 0.277 4.627 4.350 -0.001 0.000 0.294 145 T C 0.704 175.428 174.700 0.041 0.000 1.119 145 T CA -0.954 61.147 62.100 0.001 0.000 1.007 145 T CB 1.901 70.755 68.868 -0.024 0.000 1.225 145 T HN -0.344 nan 8.240 nan 0.000 0.515 146 K N 0.563 120.982 120.400 0.031 0.000 2.211 146 K HA -0.020 4.299 4.320 -0.001 0.000 0.203 146 K C 1.960 178.592 176.600 0.054 0.000 1.050 146 K CA 1.111 57.422 56.287 0.041 0.000 0.945 146 K CB -0.354 32.161 32.500 0.026 0.000 0.732 146 K HN 0.732 nan 8.250 nan 0.000 0.451 147 K N 1.087 121.518 120.400 0.053 0.000 2.025 147 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 147 K C 2.076 178.741 176.600 0.107 0.000 1.049 147 K CA 1.270 57.597 56.287 0.066 0.000 0.933 147 K CB -0.082 32.451 32.500 0.055 0.000 0.714 147 K HN 0.043 nan 8.250 nan 0.000 0.438 148 A N 1.152 124.054 122.820 0.136 0.000 1.930 148 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 148 A C 1.994 179.735 177.584 0.262 0.000 1.175 148 A CA 1.638 53.819 52.037 0.241 0.000 0.627 148 A CB -0.514 18.632 19.000 0.245 0.000 0.815 148 A HN 0.586 nan 8.150 nan 0.000 0.443 149 E N -0.127 120.177 120.200 0.173 0.000 2.077 149 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 149 E C 2.160 178.812 176.600 0.087 0.000 0.989 149 E CA 0.985 57.463 56.400 0.131 0.000 0.800 149 E CB -0.226 29.531 29.700 0.096 0.000 0.746 149 E HN 0.560 nan 8.360 nan 0.000 0.452 150 A N 1.385 124.252 122.820 0.079 0.000 1.902 150 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 150 A C 2.031 179.649 177.584 0.057 0.000 1.181 150 A CA 1.349 53.420 52.037 0.056 0.000 0.623 150 A CB -0.310 18.720 19.000 0.051 0.000 0.818 150 A HN 0.059 nan 8.150 nan 0.000 0.443 151 K N -0.665 119.790 120.400 0.092 0.000 2.026 151 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 151 K C 1.897 178.516 176.600 0.031 0.000 1.048 151 K CA 1.169 57.513 56.287 0.096 0.000 0.929 151 K CB -0.875 31.741 32.500 0.194 0.000 0.713 151 K HN 0.413 nan 8.250 nan 0.000 0.439 152 L N 2.222 123.430 121.223 -0.025 0.000 2.012 152 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 152 L C 2.055 178.886 176.870 -0.065 0.000 1.073 152 L CA 1.786 56.533 54.840 -0.155 0.000 0.748 152 L CB -0.523 41.398 42.059 -0.231 0.000 0.891 152 L HN 0.218 nan 8.230 nan 0.000 0.431 153 E N -0.969 119.218 120.200 -0.022 0.000 2.085 153 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 153 E C 1.963 178.552 176.600 -0.018 0.000 0.994 153 E CA 1.384 57.773 56.400 -0.017 0.000 0.801 153 E CB -0.219 29.481 29.700 -0.001 0.000 0.743 153 E HN 0.519 nan 8.360 nan 0.000 0.453 154 N N 0.770 119.467 118.700 -0.005 0.000 2.120 154 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 154 N C 1.930 177.435 175.510 -0.009 0.000 1.024 154 N CA 1.052 54.100 53.050 -0.003 0.000 0.852 154 N CB -0.063 38.431 38.487 0.012 0.000 1.003 154 N HN 0.124 nan 8.380 nan 0.000 0.424 155 L N -0.426 120.789 121.223 -0.012 0.000 2.141 155 L HA 0.081 4.420 4.340 -0.001 0.000 0.209 155 L C 1.648 178.499 176.870 -0.033 0.000 1.094 155 L CA 1.551 56.382 54.840 -0.015 0.000 0.763 155 L CB -0.938 41.117 42.059 -0.007 0.000 0.908 155 L HN 0.106 nan 8.230 nan 0.000 0.437 156 E N 0.579 120.752 120.200 -0.045 0.000 2.072 156 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 156 E C 2.084 178.654 176.600 -0.050 0.000 0.985 156 E CA 1.350 57.715 56.400 -0.058 0.000 0.801 156 E CB -0.122 29.539 29.700 -0.065 0.000 0.750 156 E HN 0.573 nan 8.360 nan 0.000 0.452 157 K N 0.746 121.123 120.400 -0.039 0.000 2.032 157 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 157 K C 2.266 178.845 176.600 -0.034 0.000 1.048 157 K CA 1.420 57.686 56.287 -0.035 0.000 0.927 157 K CB -0.185 32.301 32.500 -0.024 0.000 0.712 157 K HN 0.176 nan 8.250 nan 0.000 0.441 158 Q N 0.543 120.327 119.800 -0.027 0.000 2.124 158 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 158 Q C 2.175 178.155 176.000 -0.032 0.000 0.977 158 Q CA 0.927 56.716 55.803 -0.024 0.000 0.850 158 Q CB -0.140 28.590 28.738 -0.014 0.000 0.901 158 Q HN 0.156 nan 8.270 nan 0.000 0.429 159 L N 0.644 121.844 121.223 -0.039 0.000 2.083 159 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 159 L C 2.022 178.853 176.870 -0.065 0.000 1.083 159 L CA 1.285 56.096 54.840 -0.049 0.000 0.752 159 L CB -0.569 41.458 42.059 -0.054 0.000 0.899 159 L HN 0.216 nan 8.230 nan 0.000 0.433 160 L N -0.271 120.910 121.223 -0.069 0.000 2.017 160 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 160 L C 2.164 178.981 176.870 -0.089 0.000 1.073 160 L CA 2.332 57.120 54.840 -0.086 0.000 0.745 160 L CB -0.914 41.101 42.059 -0.074 0.000 0.894 160 L HN 0.514 nan 8.230 nan 0.000 0.432 161 D N -0.753 119.610 120.400 -0.061 0.000 2.117 161 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 161 D C 2.154 178.424 176.300 -0.050 0.000 0.987 161 D CA 1.813 55.784 54.000 -0.049 0.000 0.829 161 D CB -0.193 40.589 40.800 -0.031 0.000 0.961 161 D HN 0.483 nan 8.370 nan 0.000 0.460 162 I N 0.113 120.655 120.570 -0.047 0.000 2.179 162 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 162 I C 2.307 178.392 176.117 -0.053 0.000 1.088 162 I CA 0.820 62.097 61.300 -0.038 0.000 1.357 162 I CB -0.144 37.838 38.000 -0.030 0.000 1.051 162 I HN 0.165 nan 8.210 nan 0.000 0.409 163 I N 0.415 120.930 120.570 -0.091 0.000 2.179 163 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 163 I C 2.456 178.432 176.117 -0.234 0.000 1.088 163 I CA 1.440 62.656 61.300 -0.140 0.000 1.357 163 I CB -0.419 37.471 38.000 -0.183 0.000 1.051 163 I HN 0.147 nan 8.210 nan 0.000 0.409 164 K N 0.769 121.010 120.400 -0.265 0.000 2.103 164 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 164 K C 1.166 177.770 176.600 0.006 0.000 1.048 164 K CA 1.869 58.026 56.287 -0.216 0.000 0.930 164 K CB -0.293 32.134 32.500 -0.121 0.000 0.716 164 K HN 0.423 nan 8.250 nan 0.000 0.444 165 N N -0.139 118.559 118.700 -0.002 0.000 2.203 165 N HA 0.070 4.810 4.740 -0.001 0.000 0.207 165 N C -0.724 174.808 175.510 0.037 0.000 1.130 165 N CA -0.109 52.959 53.050 0.030 0.000 0.861 165 N CB 0.497 38.990 38.487 0.011 0.000 1.005 165 N HN 0.084 nan 8.380 nan 0.000 0.507 166 N N -0.820 117.906 118.700 0.043 0.000 2.494 166 N HA 0.324 5.063 4.740 -0.001 0.000 0.270 166 N C -1.384 174.161 175.510 0.058 0.000 1.285 166 N CA -0.237 52.835 53.050 0.037 0.000 0.812 166 N CB 2.384 40.880 38.487 0.016 0.000 1.557 166 N HN -0.169 nan 8.380 nan 0.000 0.487 167 T N -1.134 113.446 114.554 0.044 0.000 2.816 167 T HA 0.666 5.015 4.350 -0.001 0.000 0.299 167 T C 0.219 174.932 174.700 0.023 0.000 1.230 167 T CA 0.751 62.877 62.100 0.044 0.000 1.007 167 T CB 1.186 70.081 68.868 0.045 0.000 1.289 167 T HN 0.865 nan 8.240 nan 0.000 0.508 168 G N 1.124 109.935 108.800 0.018 0.000 2.547 168 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.271 168 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.271 168 G C 1.205 176.109 174.900 0.008 0.000 1.209 168 G CA 0.577 45.683 45.100 0.010 0.000 0.959 168 G HN 1.632 nan 8.290 nan 0.000 0.563 169 G N -0.863 107.941 108.800 0.006 0.000 2.450 169 G HA2 0.011 3.970 3.960 -0.001 0.000 0.220 169 G HA3 0.011 3.970 3.960 -0.001 0.000 0.220 169 G C 1.462 176.364 174.900 0.005 0.000 1.130 169 G CA 1.861 46.964 45.100 0.005 0.000 0.760 169 G HN 0.632 nan 8.290 nan 0.000 0.557 170 E N -0.083 120.121 120.200 0.006 0.000 2.107 170 E HA -0.017 4.332 4.350 -0.001 0.000 0.191 170 E C 2.456 179.060 176.600 0.005 0.000 0.982 170 E CA 0.231 56.635 56.400 0.006 0.000 0.809 170 E CB -0.436 29.269 29.700 0.007 0.000 0.756 170 E HN 0.383 nan 8.360 nan 0.000 0.459 171 L N 0.963 122.190 121.223 0.007 0.000 2.017 171 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 171 L C 2.372 179.242 176.870 -0.001 0.000 1.073 171 L CA 1.929 56.771 54.840 0.004 0.000 0.745 171 L CB -1.078 40.986 42.059 0.010 0.000 0.894 171 L HN 0.017 nan 8.230 nan 0.000 0.432 172 S N -0.633 115.067 115.700 0.000 0.000 2.365 172 S HA -0.327 4.143 4.470 -0.001 0.000 0.225 172 S C 2.202 176.801 174.600 -0.002 0.000 1.039 172 S CA 1.972 60.170 58.200 -0.002 0.000 1.033 172 S CB -0.412 62.788 63.200 -0.001 0.000 0.887 172 S HN 0.581 nan 8.310 nan 0.000 0.447 173 K N 0.364 120.765 120.400 0.000 0.000 2.020 173 K HA -0.099 4.221 4.320 -0.001 0.000 0.212 173 K C 2.167 178.767 176.600 0.001 0.000 1.050 173 K CA 1.876 58.164 56.287 0.001 0.000 0.929 173 K CB -0.367 32.135 32.500 0.003 0.000 0.714 173 K HN 0.427 nan 8.250 nan 0.000 0.443 174 L N 0.944 122.167 121.223 -0.000 0.000 2.072 174 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 174 L C 2.760 179.627 176.870 -0.004 0.000 1.079 174 L CA 1.417 56.256 54.840 -0.002 0.000 0.752 174 L CB -0.638 41.420 42.059 -0.003 0.000 0.906 174 L HN 0.411 nan 8.230 nan 0.000 0.436 175 S N -1.303 114.392 115.700 -0.008 0.000 2.382 175 S HA -0.176 4.294 4.470 -0.001 0.000 0.228 175 S C 1.935 176.530 174.600 -0.008 0.000 1.027 175 S CA 1.617 59.810 58.200 -0.011 0.000 0.991 175 S CB -0.768 62.422 63.200 -0.017 0.000 0.823 175 S HN 0.335 nan 8.310 nan 0.000 0.469 176 T N 3.027 117.578 114.554 -0.005 0.000 2.720 176 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 176 T C 1.740 176.442 174.700 0.003 0.000 1.037 176 T CA 1.607 63.706 62.100 -0.002 0.000 1.144 176 T CB -0.620 68.247 68.868 -0.001 0.000 0.864 176 T HN 0.454 nan 8.240 nan 0.000 0.444 177 N N 1.222 119.925 118.700 0.004 0.000 2.120 177 N HA -0.012 4.727 4.740 -0.001 0.000 0.188 177 N C 1.794 177.311 175.510 0.011 0.000 1.024 177 N CA 0.663 53.718 53.050 0.008 0.000 0.852 177 N CB -0.639 37.852 38.487 0.007 0.000 1.003 177 N HN 0.336 nan 8.380 nan 0.000 0.424 178 L N 0.574 121.802 121.223 0.007 0.000 2.046 178 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 178 L C 1.874 178.755 176.870 0.019 0.000 1.077 178 L CA 0.990 55.836 54.840 0.010 0.000 0.747 178 L CB -0.166 41.893 42.059 0.001 0.000 0.896 178 L HN -0.092 nan 8.230 nan 0.000 0.432 179 V N -0.039 119.883 119.914 0.014 0.000 2.287 179 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 179 V C 2.593 178.705 176.094 0.030 0.000 1.053 179 V CA 2.004 64.317 62.300 0.022 0.000 1.027 179 V CB -0.533 31.294 31.823 0.008 0.000 0.646 179 V HN 0.427 nan 8.190 nan 0.000 0.447 180 M N -0.645 118.968 119.600 0.022 0.000 2.175 180 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 180 M C 2.083 178.400 176.300 0.029 0.000 1.063 180 M CA 1.643 56.957 55.300 0.023 0.000 1.119 180 M CB -1.069 31.541 32.600 0.018 0.000 1.377 180 M HN 0.432 nan 8.290 nan 0.000 0.415 181 Q N -0.938 118.880 119.800 0.029 0.000 2.396 181 Q HA 0.026 4.365 4.340 -0.001 0.000 0.209 181 Q C 1.175 177.201 176.000 0.044 0.000 0.906 181 Q CA 0.504 56.326 55.803 0.032 0.000 0.927 181 Q CB 0.652 29.404 28.738 0.025 0.000 1.069 181 Q HN 0.596 nan 8.270 nan 0.000 0.523 182 E N -0.748 119.483 120.200 0.052 0.000 2.564 182 E HA 0.016 4.365 4.350 -0.001 0.000 0.203 182 E C 1.824 178.490 176.600 0.110 0.000 0.867 182 E CA 0.243 56.686 56.400 0.071 0.000 1.250 182 E CB 0.492 30.222 29.700 0.050 0.000 1.215 182 E HN -0.064 nan 8.360 nan 0.000 0.566 183 V N 1.757 121.732 119.914 0.102 0.000 2.307 183 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 183 V C 2.286 178.468 176.094 0.146 0.000 1.045 183 V CA 1.409 63.800 62.300 0.153 0.000 1.024 183 V CB -0.297 31.611 31.823 0.141 0.000 0.651 183 V HN 0.306 nan 8.190 nan 0.000 0.449 184 M N -0.635 119.015 119.600 0.084 0.000 2.132 184 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 184 M C 0.082 176.407 176.300 0.042 0.000 1.065 184 M CA 1.888 57.215 55.300 0.044 0.000 1.122 184 M CB -2.381 30.234 32.600 0.025 0.000 1.365 184 M HN 0.277 nan 8.290 nan 0.000 0.411 185 P HA -0.161 nan 4.420 nan 0.000 0.218 185 P C 1.565 178.891 177.300 0.044 0.000 1.149 185 P CA 1.081 64.206 63.100 0.043 0.000 0.817 185 P CB -0.366 31.367 31.700 0.055 0.000 0.785 186 Y N 0.413 120.713 120.300 -0.001 0.000 2.145 186 Y HA -0.195 4.354 4.550 -0.001 0.000 0.286 186 Y C 2.077 177.956 175.900 -0.035 0.000 1.145 186 Y CA 1.533 59.632 58.100 -0.002 0.000 1.148 186 Y CB -0.899 37.577 38.460 0.027 0.000 0.981 186 Y HN -0.196 nan 8.280 nan 0.000 0.507 187 I N 0.077 120.625 120.570 -0.038 0.000 2.226 187 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 187 I C 2.650 178.733 176.117 -0.057 0.000 1.100 187 I CA 1.268 62.497 61.300 -0.118 0.000 1.374 187 I CB -0.720 37.149 38.000 -0.219 0.000 1.057 187 I HN 0.366 nan 8.210 nan 0.000 0.413 188 A N 0.046 122.824 122.820 -0.070 0.000 1.933 188 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 188 A C 2.462 179.951 177.584 -0.159 0.000 1.175 188 A CA 2.040 54.037 52.037 -0.066 0.000 0.628 188 A CB -0.646 18.328 19.000 -0.045 0.000 0.814 188 A HN 0.398 nan 8.150 nan 0.000 0.444 189 S N -0.735 114.817 115.700 -0.247 0.000 2.382 189 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 189 S C 1.897 176.019 174.600 -0.797 0.000 1.027 189 S CA 1.403 59.326 58.200 -0.463 0.000 0.991 189 S CB -0.705 62.277 63.200 -0.364 0.000 0.823 189 S HN 0.731 nan 8.310 nan 0.000 0.469 190 C N 1.259 120.266 119.300 -0.488 0.000 2.446 190 C HA 0.067 4.526 4.460 -0.001 0.000 0.277 190 C C 2.439 177.272 174.990 -0.263 0.000 1.275 190 C CA 0.175 58.986 59.018 -0.344 0.000 1.727 190 C CB -1.305 26.323 27.740 -0.187 0.000 2.010 190 C HN 0.546 nan 8.230 nan 0.000 0.486 191 I N 0.886 121.378 120.570 -0.130 0.000 2.202 191 I HA -0.177 3.993 4.170 -0.001 0.000 0.242 191 I C 2.513 178.583 176.117 -0.078 0.000 1.091 191 I CA 1.531 62.797 61.300 -0.057 0.000 1.368 191 I CB -0.546 37.490 38.000 0.060 0.000 1.058 191 I HN 0.413 nan 8.210 nan 0.000 0.410 192 E N -0.071 120.039 120.200 -0.150 0.000 2.204 192 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 192 E C 1.860 178.433 176.600 -0.045 0.000 0.990 192 E CA 1.048 57.389 56.400 -0.098 0.000 0.821 192 E CB -0.257 29.373 29.700 -0.117 0.000 0.750 192 E HN 0.680 nan 8.360 nan 0.000 0.477 193 H N 0.159 119.195 119.070 -0.056 0.000 2.521 193 H HA 0.000 4.556 4.556 -0.000 0.000 0.286 193 H C 1.974 177.231 175.328 -0.118 0.000 1.034 193 H CA 0.166 56.165 56.048 -0.082 0.000 1.278 193 H CB 0.148 29.846 29.762 -0.107 0.000 1.386 193 H HN 0.148 nan 8.280 nan 0.000 0.567 194 N N 0.366 119.057 118.700 -0.015 0.000 2.051 194 N HA -0.112 4.628 4.740 -0.001 0.000 0.192 194 N C 0.418 175.725 175.510 -0.339 0.000 1.049 194 N CA 1.228 54.173 53.050 -0.174 0.000 0.845 194 N CB 0.054 38.485 38.487 -0.093 0.000 1.031 194 N HN 0.239 nan 8.380 nan 0.000 0.425 195 F N -0.787 119.158 119.950 -0.008 0.000 2.724 195 F HA 0.330 4.857 4.527 -0.000 0.000 0.310 195 F C 1.103 176.903 175.800 0.000 0.000 1.107 195 F CA -0.111 57.885 58.000 -0.006 0.000 1.218 195 F CB 0.846 39.839 39.000 -0.011 0.000 1.042 195 F HN 0.038 nan 8.300 nan 0.000 0.540 196 G N 0.935 109.810 108.800 0.124 0.000 2.246 196 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.273 196 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.273 196 G C -0.276 174.675 174.900 0.085 0.000 1.055 196 G CA 0.012 45.164 45.100 0.088 0.000 0.851 196 G HN 0.348 nan 8.290 nan 0.000 0.500 197 C N 0.840 120.196 119.300 0.094 0.000 2.322 197 C HA 0.772 5.232 4.460 -0.001 0.000 0.324 197 C C 1.123 176.136 174.990 0.038 0.000 1.284 197 C CA 0.037 59.095 59.018 0.067 0.000 1.606 197 C CB 0.693 28.479 27.740 0.077 0.000 2.251 197 C HN 0.837 nan 8.230 nan 0.000 0.502 198 T N 2.916 117.483 114.554 0.022 0.000 2.899 198 T HA 0.364 4.713 4.350 -0.001 0.000 0.295 198 T C -0.146 174.560 174.700 0.009 0.000 1.033 198 T CA -0.437 61.669 62.100 0.010 0.000 1.084 198 T CB 0.418 69.291 68.868 0.007 0.000 0.979 198 T HN 0.469 nan 8.240 nan 0.000 0.532 199 L N 4.939 126.165 121.223 0.005 0.000 2.410 199 L HA 0.246 4.585 4.340 -0.001 0.000 0.273 199 L C 0.606 177.480 176.870 0.006 0.000 1.144 199 L CA 0.043 54.887 54.840 0.008 0.000 0.863 199 L CB 0.156 42.218 42.059 0.005 0.000 1.140 199 L HN 0.842 nan 8.230 nan 0.000 0.463 200 D N 5.153 125.557 120.400 0.007 0.000 2.362 200 D HA 0.084 4.724 4.640 -0.001 0.000 0.242 200 D C -2.133 174.170 176.300 0.005 0.000 1.132 200 D CA -1.414 52.589 54.000 0.004 0.000 0.907 200 D CB 0.678 41.478 40.800 0.001 0.000 1.195 200 D HN 0.343 nan 8.370 nan 0.000 0.429 201 P HA -0.128 nan 4.420 nan 0.000 0.218 201 P C 1.600 178.902 177.300 0.005 0.000 1.148 201 P CA 0.407 63.509 63.100 0.004 0.000 0.822 201 P CB 0.092 31.793 31.700 0.003 0.000 0.784 202 L N -0.622 120.603 121.223 0.003 0.000 2.044 202 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 202 L C 2.018 178.892 176.870 0.007 0.000 1.075 202 L CA 2.224 57.065 54.840 0.002 0.000 0.747 202 L CB -1.723 40.335 42.059 -0.002 0.000 0.903 202 L HN -0.077 nan 8.230 nan 0.000 0.435 203 T N -0.201 114.358 114.554 0.010 0.000 2.720 203 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 203 T C 2.005 176.715 174.700 0.017 0.000 1.037 203 T CA 1.791 63.901 62.100 0.017 0.000 1.144 203 T CB -0.303 68.578 68.868 0.022 0.000 0.864 203 T HN 0.347 nan 8.240 nan 0.000 0.444 204 R N 0.557 121.065 120.500 0.013 0.000 2.075 204 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 204 R C 2.782 179.092 176.300 0.017 0.000 1.126 204 R CA 1.591 57.698 56.100 0.012 0.000 0.963 204 R CB -0.486 29.820 30.300 0.009 0.000 0.858 204 R HN 0.280 nan 8.270 nan 0.000 0.435 205 S N 0.457 116.167 115.700 0.017 0.000 2.359 205 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 205 S C 1.552 176.175 174.600 0.039 0.000 1.035 205 S CA 1.618 59.831 58.200 0.023 0.000 1.018 205 S CB -0.215 62.991 63.200 0.009 0.000 0.876 205 S HN 0.450 nan 8.310 nan 0.000 0.448 206 N N 1.154 119.872 118.700 0.029 0.000 2.216 206 N HA 0.095 4.835 4.740 -0.001 0.000 0.183 206 N C 1.731 177.278 175.510 0.061 0.000 1.017 206 N CA 0.695 53.771 53.050 0.042 0.000 0.861 206 N CB -0.548 37.951 38.487 0.020 0.000 0.986 206 N HN 0.368 nan 8.380 nan 0.000 0.428 207 L N 0.557 121.800 121.223 0.033 0.000 2.046 207 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 207 L C 2.094 178.972 176.870 0.014 0.000 1.077 207 L CA 1.086 55.931 54.840 0.009 0.000 0.747 207 L CB -0.694 41.353 42.059 -0.020 0.000 0.896 207 L HN 0.150 nan 8.230 nan 0.000 0.432 208 T N -2.000 112.573 114.554 0.030 0.000 2.635 208 T HA -0.300 4.050 4.350 -0.001 0.000 0.267 208 T C 1.852 176.580 174.700 0.048 0.000 1.040 208 T CA 1.590 63.710 62.100 0.034 0.000 1.156 208 T CB -0.460 68.432 68.868 0.039 0.000 0.863 208 T HN 0.427 nan 8.240 nan 0.000 0.430 209 H N 0.841 119.907 119.070 -0.007 0.000 2.319 209 H HA -0.059 4.497 4.556 -0.001 0.000 0.297 209 H C 2.460 177.784 175.328 -0.006 0.000 1.097 209 H CA 1.717 57.762 56.048 -0.005 0.000 1.285 209 H CB -0.456 29.305 29.762 -0.003 0.000 1.368 209 H HN 0.304 nan 8.280 nan 0.000 0.495 210 L N 0.401 121.645 121.223 0.035 0.000 2.012 210 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 210 L C 2.527 179.355 176.870 -0.069 0.000 1.073 210 L CA 1.362 56.191 54.840 -0.019 0.000 0.748 210 L CB -0.348 41.723 42.059 0.020 0.000 0.891 210 L HN 0.095 nan 8.230 nan 0.000 0.431 211 V N -0.068 119.816 119.914 -0.050 0.000 2.379 211 V HA -0.270 3.850 4.120 -0.001 0.000 0.245 211 V C 2.148 178.209 176.094 -0.054 0.000 1.044 211 V CA 1.989 64.264 62.300 -0.040 0.000 1.036 211 V CB -0.532 31.280 31.823 -0.019 0.000 0.664 211 V HN 0.552 nan 8.190 nan 0.000 0.453 212 D N 0.124 120.481 120.400 -0.072 0.000 2.117 212 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 212 D C 2.229 178.462 176.300 -0.112 0.000 0.987 212 D CA 1.511 55.464 54.000 -0.078 0.000 0.829 212 D CB -0.110 40.647 40.800 -0.071 0.000 0.961 212 D HN 0.346 nan 8.370 nan 0.000 0.460 213 K N -0.352 119.936 120.400 -0.187 0.000 2.026 213 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 213 K C 1.996 178.535 176.600 -0.101 0.000 1.048 213 K CA 1.242 57.419 56.287 -0.184 0.000 0.929 213 K CB -0.176 32.146 32.500 -0.297 0.000 0.713 213 K HN 0.138 nan 8.250 nan 0.000 0.439 214 A N 0.907 123.677 122.820 -0.084 0.000 1.897 214 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 214 A C 2.291 179.847 177.584 -0.047 0.000 1.181 214 A CA 1.582 53.589 52.037 -0.050 0.000 0.620 214 A CB -0.668 18.309 19.000 -0.039 0.000 0.821 214 A HN 0.464 nan 8.150 nan 0.000 0.443 215 A N -0.052 122.738 122.820 -0.052 0.000 1.933 215 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 215 A C 2.463 180.022 177.584 -0.042 0.000 1.175 215 A CA 1.942 53.949 52.037 -0.049 0.000 0.628 215 A CB -0.914 18.061 19.000 -0.041 0.000 0.814 215 A HN 1.000 nan 8.150 nan 0.000 0.444 216 A N 0.045 122.839 122.820 -0.043 0.000 1.902 216 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 216 A C 2.097 179.665 177.584 -0.027 0.000 1.181 216 A CA 1.736 53.752 52.037 -0.034 0.000 0.623 216 A CB -0.413 18.564 19.000 -0.039 0.000 0.818 216 A HN 0.553 nan 8.150 nan 0.000 0.443 217 K N -0.221 120.162 120.400 -0.027 0.000 2.057 217 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 217 K C 2.326 178.919 176.600 -0.012 0.000 1.049 217 K CA 1.185 57.463 56.287 -0.015 0.000 0.931 217 K CB -0.363 32.130 32.500 -0.011 0.000 0.714 217 K HN 0.435 nan 8.250 nan 0.000 0.440 218 A N 1.216 124.025 122.820 -0.018 0.000 1.902 218 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 218 A C 2.429 180.000 177.584 -0.021 0.000 1.181 218 A CA 1.414 53.439 52.037 -0.019 0.000 0.623 218 A CB -0.648 18.331 19.000 -0.034 0.000 0.818 218 A HN 0.071 nan 8.150 nan 0.000 0.443 219 V N 0.035 119.933 119.914 -0.025 0.000 2.307 219 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 219 V C 2.530 178.618 176.094 -0.010 0.000 1.045 219 V CA 2.254 64.541 62.300 -0.023 0.000 1.024 219 V CB -0.724 31.084 31.823 -0.025 0.000 0.651 219 V HN 0.795 nan 8.190 nan 0.000 0.449 220 E N 0.419 120.615 120.200 -0.007 0.000 2.085 220 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 220 E C 2.207 178.811 176.600 0.006 0.000 0.994 220 E CA 1.500 57.900 56.400 0.001 0.000 0.801 220 E CB -0.229 29.471 29.700 -0.001 0.000 0.743 220 E HN 0.561 nan 8.360 nan 0.000 0.453 221 A N 0.916 123.739 122.820 0.004 0.000 1.902 221 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 221 A C 2.203 179.793 177.584 0.011 0.000 1.181 221 A CA 1.253 53.295 52.037 0.009 0.000 0.623 221 A CB -0.648 18.358 19.000 0.010 0.000 0.818 221 A HN 0.318 nan 8.150 nan 0.000 0.443 222 L N -0.674 120.551 121.223 0.003 0.000 2.093 222 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 222 L C 2.390 179.284 176.870 0.039 0.000 1.085 222 L CA 1.537 56.379 54.840 0.004 0.000 0.755 222 L CB -0.494 41.550 42.059 -0.025 0.000 0.904 222 L HN 0.376 nan 8.230 nan 0.000 0.435 223 D N 0.070 120.494 120.400 0.040 0.000 2.104 223 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 223 D C 2.301 178.646 176.300 0.075 0.000 0.994 223 D CA 1.578 55.625 54.000 0.078 0.000 0.830 223 D CB 0.035 40.863 40.800 0.047 0.000 0.959 223 D HN 0.174 nan 8.370 nan 0.000 0.452 224 M N -0.501 119.122 119.600 0.038 0.000 2.099 224 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 224 M C 2.673 178.985 176.300 0.020 0.000 1.067 224 M CA 0.937 56.249 55.300 0.019 0.000 1.124 224 M CB -0.584 32.023 32.600 0.011 0.000 1.353 224 M HN 0.229 nan 8.290 nan 0.000 0.410 225 C N 0.085 119.403 119.300 0.031 0.000 2.393 225 C HA -0.253 4.206 4.460 -0.001 0.000 0.276 225 C C 2.725 177.748 174.990 0.054 0.000 1.215 225 C CA 1.993 61.029 59.018 0.030 0.000 1.743 225 C CB -1.140 26.615 27.740 0.026 0.000 2.044 225 C HN 0.600 nan 8.230 nan 0.000 0.464 226 H N 0.728 119.780 119.070 -0.030 0.000 2.289 226 H HA -0.154 4.401 4.556 -0.001 0.000 0.294 226 H C 2.276 177.583 175.328 -0.035 0.000 1.095 226 H CA 2.618 58.646 56.048 -0.034 0.000 1.256 226 H CB -0.443 29.303 29.762 -0.028 0.000 1.359 226 H HN 0.516 nan 8.280 nan 0.000 0.487 227 Q N 0.729 120.445 119.800 -0.140 0.000 2.181 227 Q HA -0.076 4.263 4.340 -0.001 0.000 0.205 227 Q C 1.069 176.982 176.000 -0.145 0.000 0.980 227 Q CA 1.015 56.702 55.803 -0.192 0.000 0.862 227 Q CB -0.286 28.393 28.738 -0.098 0.000 0.905 227 Q HN 0.364 nan 8.270 nan 0.000 0.429 244 L N 1.084 122.345 121.223 0.064 0.000 3.014 244 L HA 0.185 4.524 4.340 -0.001 0.000 0.263 244 L C 1.400 178.260 176.870 -0.018 0.000 1.207 244 L CA 0.021 54.863 54.840 0.003 0.000 1.017 244 L CB 0.525 42.569 42.059 -0.026 0.000 1.360 244 L HN 0.252 nan 8.230 nan 0.000 0.560 245 E N 0.953 121.152 120.200 -0.001 0.000 2.023 245 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 245 E C 2.187 178.759 176.600 -0.045 0.000 1.003 245 E CA 1.730 58.113 56.400 -0.028 0.000 0.809 245 E CB -0.051 29.641 29.700 -0.013 0.000 0.755 245 E HN 0.347 nan 8.360 nan 0.000 0.449 246 M N 0.170 119.748 119.600 -0.038 0.000 2.132 246 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 246 M C 2.548 178.803 176.300 -0.074 0.000 1.065 246 M CA 1.364 56.627 55.300 -0.063 0.000 1.122 246 M CB -0.361 32.187 32.600 -0.085 0.000 1.365 246 M HN 0.169 nan 8.290 nan 0.000 0.411 247 Q N 0.523 120.284 119.800 -0.065 0.000 2.152 247 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 247 Q C 1.759 177.709 176.000 -0.082 0.000 0.985 247 Q CA 2.489 58.251 55.803 -0.068 0.000 0.863 247 Q CB -0.051 28.655 28.738 -0.053 0.000 0.904 247 Q HN 0.640 nan 8.270 nan 0.000 0.422 248 T N -2.386 112.115 114.554 -0.089 0.000 3.054 248 T HA 0.062 4.412 4.350 -0.001 0.000 0.259 248 T C 1.772 176.387 174.700 -0.142 0.000 1.092 248 T CA 0.295 62.325 62.100 -0.118 0.000 1.121 248 T CB -0.058 68.735 68.868 -0.125 0.000 0.912 248 T HN 0.238 nan 8.240 nan 0.000 0.489 249 L N -0.054 121.098 121.223 -0.119 0.000 2.131 249 L HA 0.227 4.566 4.340 -0.001 0.000 0.206 249 L C 2.618 179.417 176.870 -0.119 0.000 1.087 249 L CA 0.703 55.474 54.840 -0.115 0.000 0.767 249 L CB -0.404 41.608 42.059 -0.079 0.000 0.917 249 L HN 0.205 nan 8.230 nan 0.000 0.441 250 I N 0.392 120.895 120.570 -0.111 0.000 2.118 250 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 250 I C -0.377 175.657 176.117 -0.139 0.000 1.070 250 I CA 1.701 62.934 61.300 -0.112 0.000 1.327 250 I CB -1.353 36.588 38.000 -0.099 0.000 1.034 250 I HN 0.224 nan 8.210 nan 0.000 0.405 251 P HA -0.128 nan 4.420 nan 0.000 0.220 251 P C 1.849 179.016 177.300 -0.221 0.000 1.148 251 P CA 1.417 64.416 63.100 -0.169 0.000 0.803 251 P CB -0.035 31.575 31.700 -0.151 0.000 0.782 252 L N -1.464 119.587 121.223 -0.287 0.000 2.027 252 L HA -0.119 4.221 4.340 -0.001 0.000 0.206 252 L C 2.580 179.411 176.870 -0.065 0.000 1.074 252 L CA 1.252 55.856 54.840 -0.394 0.000 0.745 252 L CB -1.140 40.659 42.059 -0.433 0.000 0.898 252 L HN -0.099 nan 8.230 nan 0.000 0.433 253 L N -0.573 120.608 121.223 -0.070 0.000 2.083 253 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 253 L C 2.573 179.378 176.870 -0.108 0.000 1.083 253 L CA 0.794 55.614 54.840 -0.032 0.000 0.752 253 L CB -0.432 41.598 42.059 -0.047 0.000 0.899 253 L HN 0.252 nan 8.230 nan 0.000 0.433 254 L N 0.000 121.093 121.223 -0.218 0.000 2.027 254 L HA -0.174 4.166 4.340 -0.001 0.000 0.206 254 L C 2.695 179.121 176.870 -0.741 0.000 1.074 254 L CA 1.689 56.242 54.840 -0.478 0.000 0.745 254 L CB -0.425 41.343 42.059 -0.485 0.000 0.898 254 L HN 0.067 nan 8.230 nan 0.000 0.433 255 R N -0.640 119.647 120.500 -0.354 0.000 2.120 255 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 255 R C 2.084 178.503 176.300 0.198 0.000 1.123 255 R CA 1.419 57.495 56.100 -0.039 0.000 0.975 255 R CB -0.619 29.845 30.300 0.273 0.000 0.866 255 R HN 0.457 nan 8.270 nan 0.000 0.446 256 N N 0.238 119.070 118.700 0.220 0.000 2.244 256 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 256 N C 1.441 177.024 175.510 0.120 0.000 1.016 256 N CA 0.754 53.988 53.050 0.306 0.000 0.866 256 N CB 0.142 38.806 38.487 0.295 0.000 0.980 256 N HN -0.045 nan 8.380 nan 0.000 0.430 257 V N 0.109 120.006 119.914 -0.028 0.000 2.307 257 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 257 V C 1.707 177.818 176.094 0.028 0.000 1.045 257 V CA 1.339 63.606 62.300 -0.055 0.000 1.024 257 V CB -0.745 30.994 31.823 -0.141 0.000 0.651 257 V HN 0.235 nan 8.190 nan 0.000 0.449 258 F N 1.021 120.924 119.950 -0.078 0.000 2.161 258 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 258 F C 2.458 178.136 175.800 -0.202 0.000 1.089 258 F CA 0.938 58.776 58.000 -0.270 0.000 1.282 258 F CB -1.564 37.371 39.000 -0.109 0.000 1.010 258 F HN 0.155 nan 8.300 nan 0.000 0.485 259 A N -0.545 122.353 122.820 0.130 0.000 2.121 259 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 259 A C 2.029 179.541 177.584 -0.120 0.000 1.154 259 A CA 1.065 53.026 52.037 -0.127 0.000 0.679 259 A CB -0.763 18.009 19.000 -0.379 0.000 0.795 259 A HN 0.496 nan 8.150 nan 0.000 0.458 260 Q N -0.574 119.205 119.800 -0.036 0.000 2.432 260 Q HA 0.178 4.518 4.340 -0.001 0.000 0.205 260 Q C -0.184 175.808 176.000 -0.013 0.000 0.945 260 Q CA -0.043 55.745 55.803 -0.025 0.000 0.924 260 Q CB -0.017 28.716 28.738 -0.008 0.000 1.016 260 Q HN 0.671 nan 8.270 nan 0.000 0.503 261 I N 3.982 124.539 120.570 -0.022 0.000 2.598 261 I HA 0.024 4.193 4.170 -0.001 0.000 0.284 261 I C -1.903 174.273 176.117 0.099 0.000 1.140 261 I CA -1.683 59.624 61.300 0.011 0.000 1.420 261 I CB 0.213 38.164 38.000 -0.081 0.000 1.387 261 I HN -0.051 nan 8.210 nan 0.000 0.553 262 P HA 0.274 nan 4.420 nan 0.000 0.275 262 P C -0.784 176.575 177.300 0.099 0.000 1.228 262 P CA -0.304 62.839 63.100 0.071 0.000 0.786 262 P CB 1.311 33.041 31.700 0.051 0.000 0.927 263 A N 0.000 122.863 122.820 0.071 0.000 2.254 263 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 263 A CA 0.000 52.074 52.037 0.061 0.000 0.836 263 A CB 0.000 19.029 19.000 0.047 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486