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 2akc_1_A DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKISPKDTPE TWNMLQNLLK VGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHTAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLL 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.254 176.300 -0.077 0.000 1.140 23 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 23 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 24 Q N 2.930 122.662 119.800 -0.113 0.000 2.320 24 Q HA 0.625 4.966 4.340 0.001 0.000 0.268 24 Q C -2.644 173.235 176.000 -0.201 0.000 1.023 24 Q CA -1.249 54.491 55.803 -0.105 0.000 0.744 24 Q CB 2.205 30.912 28.738 -0.052 0.000 1.246 24 Q HN 0.349 nan 8.270 nan 0.000 0.462 25 P HA -0.048 nan 4.420 nan 0.000 0.264 25 P C 0.103 177.313 177.300 -0.149 0.000 1.183 25 P CA 0.134 63.093 63.100 -0.234 0.000 0.763 25 P CB 0.464 32.138 31.700 -0.044 0.000 0.807 26 F N 1.159 121.105 119.950 -0.007 0.000 2.154 26 F HA -0.146 4.381 4.527 0.001 0.000 0.301 26 F C 1.673 177.550 175.800 0.129 0.000 1.087 26 F CA 1.871 59.911 58.000 0.066 0.000 1.274 26 F CB -1.033 38.027 39.000 0.101 0.000 1.009 26 F HN 0.565 nan 8.300 nan 0.000 0.485 27 H N -4.179 115.062 119.070 0.284 0.000 3.014 27 H HA 0.520 5.076 4.556 0.001 0.000 0.337 27 H C -0.422 175.050 175.328 0.240 0.000 1.320 27 H CA -1.538 54.636 56.048 0.209 0.000 1.128 27 H CB 0.529 30.391 29.762 0.167 0.000 1.862 27 H HN -0.143 nan 8.280 nan 0.000 0.536 28 S N 0.466 116.361 115.700 0.326 0.000 2.614 28 S HA 0.244 4.714 4.470 0.001 0.000 0.265 28 S C -1.742 172.920 174.600 0.104 0.000 1.303 28 S CA -0.861 57.415 58.200 0.128 0.000 1.000 28 S CB 1.193 64.416 63.200 0.039 0.000 0.935 28 S HN 0.625 nan 8.310 nan 0.000 0.551 29 P HA -0.127 nan 4.420 nan 0.000 0.217 29 P C 0.735 178.008 177.300 -0.045 0.000 1.151 29 P CA 1.390 64.258 63.100 -0.387 0.000 0.849 29 P CB -0.055 31.321 31.700 -0.541 0.000 0.787 30 E N -0.733 119.444 120.200 -0.037 0.000 2.427 30 E HA -0.094 4.257 4.350 0.001 0.000 0.196 30 E C 1.364 177.964 176.600 -0.000 0.000 1.028 30 E CA 0.653 57.045 56.400 -0.013 0.000 0.864 30 E CB -0.607 29.078 29.700 -0.025 0.000 0.813 30 E HN 0.438 nan 8.360 nan 0.000 0.514 31 E N 0.508 120.730 120.200 0.035 0.000 2.465 31 E HA 0.052 4.403 4.350 0.001 0.000 0.191 31 E C -0.079 176.356 176.600 -0.276 0.000 1.053 31 E CA -0.054 56.300 56.400 -0.077 0.000 0.869 31 E CB 0.337 30.016 29.700 -0.035 0.000 0.977 31 E HN 0.146 nan 8.360 nan 0.000 0.483 32 S N -0.267 115.378 115.700 -0.092 0.000 2.654 32 S HA 0.347 4.818 4.470 0.001 0.000 0.283 32 S C 0.317 174.916 174.600 -0.002 0.000 1.180 32 S CA -0.979 57.183 58.200 -0.062 0.000 1.021 32 S CB 1.922 65.282 63.200 0.267 0.000 1.018 32 S HN -0.119 nan 8.310 nan 0.000 0.532 33 V N 2.877 122.805 119.914 0.023 0.000 2.585 33 V HA 0.095 4.216 4.120 0.001 0.000 0.296 33 V C 0.864 177.090 176.094 0.220 0.000 1.035 33 V CA -0.503 61.851 62.300 0.090 0.000 1.084 33 V CB -0.231 31.631 31.823 0.065 0.000 0.953 33 V HN 0.957 nan 8.190 nan 0.000 0.483 34 N N 3.938 122.739 118.700 0.167 0.000 2.399 34 N HA -0.044 4.697 4.740 0.001 0.000 0.284 34 N C 1.457 177.027 175.510 0.099 0.000 1.283 34 N CA 0.768 53.896 53.050 0.130 0.000 0.972 34 N CB 0.753 39.284 38.487 0.073 0.000 1.328 34 N HN 0.809 nan 8.380 nan 0.000 0.486 35 S N 2.537 118.200 115.700 -0.063 0.000 2.419 35 S HA -0.201 4.270 4.470 0.001 0.000 0.233 35 S C 1.481 175.850 174.600 -0.385 0.000 1.016 35 S CA 0.611 58.495 58.200 -0.527 0.000 0.974 35 S CB -0.217 62.843 63.200 -0.234 0.000 0.786 35 S HN 0.653 nan 8.310 nan 0.000 0.492 36 Q N 0.218 119.947 119.800 -0.119 0.000 2.224 36 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 36 Q C 1.692 177.668 176.000 -0.040 0.000 0.970 36 Q CA 1.118 56.881 55.803 -0.067 0.000 0.865 36 Q CB -0.328 28.290 28.738 -0.201 0.000 0.922 36 Q HN 0.675 nan 8.270 nan 0.000 0.445 37 F N 0.733 120.608 119.950 -0.125 0.000 2.149 37 F HA -0.186 4.342 4.527 0.001 0.000 0.294 37 F C 1.930 177.769 175.800 0.066 0.000 1.095 37 F CA 1.530 59.516 58.000 -0.023 0.000 1.276 37 F CB -0.472 38.547 39.000 0.032 0.000 1.023 37 F HN 0.191 nan 8.300 nan 0.000 0.480 38 Y N -0.369 120.149 120.300 0.363 0.000 2.517 38 Y HA 0.353 4.904 4.550 0.001 0.000 0.281 38 Y C 0.131 176.139 175.900 0.181 0.000 1.125 38 Y CA -0.502 57.765 58.100 0.278 0.000 1.283 38 Y CB -0.989 37.694 38.460 0.371 0.000 1.042 38 Y HN -0.131 nan 8.280 nan 0.000 0.547 39 L N 4.035 125.209 121.223 -0.082 0.000 2.375 39 L HA 0.356 4.696 4.340 0.001 0.000 0.271 39 L C -1.923 175.013 176.870 0.111 0.000 1.107 39 L CA -2.195 52.678 54.840 0.056 0.000 0.806 39 L CB 0.925 42.965 42.059 -0.032 0.000 1.146 39 L HN 0.029 nan 8.230 nan 0.000 0.447 40 P HA 0.265 nan 4.420 nan 0.000 0.276 40 P C -2.694 174.625 177.300 0.032 0.000 1.252 40 P CA -1.535 61.601 63.100 0.060 0.000 0.802 40 P CB 0.022 31.736 31.700 0.023 0.000 1.035 41 P HA 0.173 nan 4.420 nan 0.000 0.272 41 P C -2.303 174.581 177.300 -0.693 0.000 1.230 41 P CA -1.349 61.485 63.100 -0.444 0.000 0.788 41 P CB -0.989 30.588 31.700 -0.206 0.000 0.949 42 P HA 0.220 nan 4.420 nan 0.000 0.271 42 P C -2.431 174.483 177.300 -0.643 0.000 1.218 42 P CA -1.376 60.999 63.100 -1.208 0.000 0.780 42 P CB -1.113 29.749 31.700 -1.397 0.000 0.901 43 P HA 0.081 nan 4.420 nan 0.000 0.264 43 P C 0.543 177.553 177.300 -0.484 0.000 1.183 43 P CA 0.623 63.544 63.100 -0.299 0.000 0.763 43 P CB 0.106 31.747 31.700 -0.098 0.000 0.807 44 G N 1.628 110.189 108.800 -0.398 0.000 2.502 44 G HA2 0.032 3.992 3.960 0.001 0.000 0.305 44 G HA3 0.032 3.992 3.960 0.001 0.000 0.305 44 G C 1.004 175.580 174.900 -0.541 0.000 1.190 44 G CA -0.505 44.292 45.100 -0.505 0.000 0.933 44 G HN 0.495 nan 8.290 nan 0.000 0.503 45 N N -0.309 118.043 118.700 -0.579 0.000 2.111 45 N HA -0.207 4.533 4.740 0.001 0.000 0.197 45 N C 0.993 176.547 175.510 0.074 0.000 1.011 45 N CA 2.011 54.893 53.050 -0.279 0.000 0.880 45 N CB 0.105 38.489 38.487 -0.171 0.000 1.031 45 N HN 0.551 nan 8.380 nan 0.000 0.444 46 D N 0.084 120.483 120.400 -0.001 0.000 2.395 46 D HA 0.084 4.724 4.640 0.001 0.000 0.213 46 D C -0.829 175.501 176.300 0.050 0.000 1.110 46 D CA -0.284 53.745 54.000 0.047 0.000 0.835 46 D CB 0.041 40.848 40.800 0.012 0.000 0.965 46 D HN 0.122 nan 8.370 nan 0.000 0.505 47 D N 0.285 120.713 120.400 0.047 0.000 2.345 47 D HA 0.069 4.709 4.640 0.001 0.000 0.247 47 D C -1.451 174.909 176.300 0.099 0.000 1.108 47 D CA -1.558 52.469 54.000 0.045 0.000 0.894 47 D CB 1.483 42.281 40.800 -0.003 0.000 1.203 47 D HN 0.023 nan 8.370 nan 0.000 0.430 48 P HA -0.179 nan 4.420 nan 0.000 0.216 48 P C 1.069 178.448 177.300 0.132 0.000 1.153 48 P CA 1.623 64.774 63.100 0.085 0.000 0.858 48 P CB 0.223 31.955 31.700 0.054 0.000 0.789 49 A N -1.746 121.154 122.820 0.134 0.000 2.019 49 A HA -0.198 4.122 4.320 0.001 0.000 0.219 49 A C 2.044 179.754 177.584 0.210 0.000 1.164 49 A CA 1.232 53.384 52.037 0.192 0.000 0.644 49 A CB -1.692 17.389 19.000 0.134 0.000 0.805 49 A HN 0.124 nan 8.150 nan 0.000 0.449 50 F N 0.612 120.549 119.950 -0.022 0.000 2.206 50 F HA -0.011 4.516 4.527 0.000 0.000 0.298 50 F C 2.297 178.096 175.800 -0.002 0.000 1.090 50 F CA 1.123 59.059 58.000 -0.106 0.000 1.323 50 F CB -0.281 38.606 39.000 -0.189 0.000 1.028 50 F HN 0.130 nan 8.300 nan 0.000 0.492 51 R N -1.384 119.119 120.500 0.005 0.000 2.096 51 R HA -0.233 4.107 4.340 0.001 0.000 0.235 51 R C 2.117 178.465 176.300 0.080 0.000 1.127 51 R CA 1.667 57.761 56.100 -0.010 0.000 0.968 51 R CB -0.966 29.378 30.300 0.072 0.000 0.861 51 R HN 0.379 nan 8.270 nan 0.000 0.440 52 Y N 2.307 122.613 120.300 0.009 0.000 2.200 52 Y HA -0.181 4.369 4.550 0.001 0.000 0.290 52 Y C 1.606 177.562 175.900 0.093 0.000 1.137 52 Y CA 1.188 59.325 58.100 0.061 0.000 1.163 52 Y CB -0.381 38.125 38.460 0.075 0.000 0.988 52 Y HN -0.030 nan 8.280 nan 0.000 0.518 53 D N 0.305 120.643 120.400 -0.104 0.000 2.104 53 D HA -0.184 4.457 4.640 0.001 0.000 0.194 53 D C 2.080 178.474 176.300 0.155 0.000 0.994 53 D CA 1.700 55.672 54.000 -0.047 0.000 0.830 53 D CB -0.109 40.683 40.800 -0.012 0.000 0.959 53 D HN 0.409 nan 8.370 nan 0.000 0.452 54 K N 0.518 120.936 120.400 0.030 0.000 2.026 54 K HA -0.119 4.201 4.320 0.001 0.000 0.208 54 K C 2.052 178.866 176.600 0.357 0.000 1.048 54 K CA 0.785 57.240 56.287 0.279 0.000 0.929 54 K CB 0.019 32.617 32.500 0.164 0.000 0.713 54 K HN 0.060 nan 8.250 nan 0.000 0.439 55 E N 0.613 120.964 120.200 0.251 0.000 2.085 55 E HA -0.176 4.175 4.350 0.001 0.000 0.194 55 E C 2.033 178.771 176.600 0.229 0.000 0.994 55 E CA 1.270 57.831 56.400 0.268 0.000 0.801 55 E CB -0.170 29.673 29.700 0.239 0.000 0.743 55 E HN 0.321 nan 8.360 nan 0.000 0.453 56 A N 0.435 123.327 122.820 0.119 0.000 1.930 56 A HA -0.201 4.120 4.320 0.001 0.000 0.217 56 A C 2.121 179.764 177.584 0.098 0.000 1.175 56 A CA 1.396 53.465 52.037 0.052 0.000 0.627 56 A CB -0.773 18.116 19.000 -0.186 0.000 0.815 56 A HN 0.352 nan 8.150 nan 0.000 0.443 57 Y N -0.379 119.929 120.300 0.014 0.000 2.097 57 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 57 Y C 1.897 177.729 175.900 -0.113 0.000 1.152 57 Y CA 2.007 60.050 58.100 -0.095 0.000 1.136 57 Y CB -0.618 37.720 38.460 -0.204 0.000 0.975 57 Y HN 0.264 nan 8.280 nan 0.000 0.498 58 F N 0.822 120.772 119.950 -0.000 0.000 2.216 58 F HA -0.112 4.415 4.527 0.000 0.000 0.300 58 F C 2.505 178.281 175.800 -0.040 0.000 1.085 58 F CA 1.805 59.762 58.000 -0.071 0.000 1.326 58 F CB -0.603 38.398 39.000 0.002 0.000 1.027 58 F HN 0.025 nan 8.300 nan 0.000 0.497 59 K N 0.218 120.709 120.400 0.150 0.000 2.209 59 K HA -0.097 4.224 4.320 0.001 0.000 0.204 59 K C 2.250 178.883 176.600 0.054 0.000 1.048 59 K CA 1.320 57.669 56.287 0.104 0.000 0.940 59 K CB -0.467 32.102 32.500 0.115 0.000 0.729 59 K HN 0.340 nan 8.250 nan 0.000 0.451 60 G N -0.648 108.161 108.800 0.015 0.000 2.492 60 G HA2 -0.208 3.752 3.960 0.001 0.000 0.214 60 G HA3 -0.208 3.752 3.960 0.001 0.000 0.214 60 G C 1.201 176.141 174.900 0.065 0.000 1.147 60 G CA 0.029 45.159 45.100 0.049 0.000 0.809 60 G HN 0.320 nan 8.290 nan 0.000 0.533 61 Y N 2.229 122.383 120.300 -0.243 0.000 2.293 61 Y HA 0.086 4.636 4.550 0.001 0.000 0.291 61 Y C 2.768 178.519 175.900 -0.248 0.000 1.137 61 Y CA 0.728 58.653 58.100 -0.293 0.000 1.202 61 Y CB -0.199 37.972 38.460 -0.482 0.000 0.990 61 Y HN 0.233 nan 8.280 nan 0.000 0.537 62 A N 0.695 123.429 122.820 -0.143 0.000 1.933 62 A HA -0.124 4.196 4.320 0.001 0.000 0.218 62 A C 1.962 179.393 177.584 -0.255 0.000 1.175 62 A CA 1.637 53.562 52.037 -0.186 0.000 0.628 62 A CB -1.332 17.639 19.000 -0.048 0.000 0.814 62 A HN 0.611 nan 8.150 nan 0.000 0.444 63 I N -2.745 117.708 120.570 -0.195 0.000 3.812 63 I HA 0.231 4.401 4.170 0.001 0.000 0.319 63 I C 0.486 176.390 176.117 -0.354 0.000 1.353 63 I CA -0.384 60.806 61.300 -0.183 0.000 1.170 63 I CB -0.333 37.645 38.000 -0.036 0.000 1.057 63 I HN 0.062 nan 8.210 nan 0.000 0.411 64 K N 2.302 122.247 120.400 -0.758 0.000 2.472 64 K HA 0.189 4.510 4.320 0.001 0.000 0.280 64 K C 1.166 177.098 176.600 -1.113 0.000 1.028 64 K CA 1.264 56.566 56.287 -1.641 0.000 1.045 64 K CB 0.170 31.606 32.500 -1.773 0.000 0.902 64 K HN 0.620 nan 8.250 nan 0.000 0.478 65 G N 2.276 110.371 108.800 -1.175 0.000 2.195 65 G HA2 -0.289 3.672 3.960 0.001 0.000 0.224 65 G HA3 -0.289 3.672 3.960 0.001 0.000 0.224 65 G C 0.039 174.848 174.900 -0.152 0.000 0.990 65 G CA 0.249 45.086 45.100 -0.440 0.000 0.639 65 G HN 0.869 nan 8.290 nan 0.000 0.514 66 S N 0.674 116.313 115.700 -0.102 0.000 2.655 66 S HA 0.702 5.173 4.470 0.001 0.000 0.265 66 S C -0.368 174.286 174.600 0.090 0.000 1.240 66 S CA -0.373 57.826 58.200 -0.002 0.000 0.986 66 S CB 2.413 65.607 63.200 -0.010 0.000 0.985 66 S HN 0.103 nan 8.310 nan 0.000 0.562 67 P HA -0.160 nan 4.420 nan 0.000 0.215 67 P C 1.488 178.831 177.300 0.073 0.000 1.157 67 P CA 1.152 64.287 63.100 0.059 0.000 0.868 67 P CB -0.018 31.700 31.700 0.031 0.000 0.788 68 R N -0.073 120.472 120.500 0.076 0.000 2.105 68 R HA -0.152 4.188 4.340 0.001 0.000 0.239 68 R C 2.345 178.699 176.300 0.089 0.000 1.135 68 R CA 1.593 57.733 56.100 0.066 0.000 0.967 68 R CB -1.881 28.460 30.300 0.068 0.000 0.861 68 R HN 0.328 nan 8.270 nan 0.000 0.442 69 W N 1.401 122.668 121.300 -0.056 0.000 2.388 69 W HA -0.153 4.507 4.660 0.000 0.000 0.294 69 W C 0.943 177.421 176.519 -0.068 0.000 1.212 69 W CA 1.420 58.723 57.345 -0.070 0.000 1.271 69 W CB -0.134 29.276 29.460 -0.083 0.000 1.126 69 W HN 0.143 nan 8.180 nan 0.000 0.535 70 K N 0.170 120.673 120.400 0.172 0.000 2.148 70 K HA -0.220 4.100 4.320 0.001 0.000 0.204 70 K C 2.183 178.750 176.600 -0.054 0.000 1.050 70 K CA 1.402 57.727 56.287 0.063 0.000 0.942 70 K CB -0.403 32.153 32.500 0.094 0.000 0.724 70 K HN 0.226 nan 8.250 nan 0.000 0.446 71 Q N 0.526 120.294 119.800 -0.052 0.000 2.119 71 Q HA -0.113 4.227 4.340 0.001 0.000 0.201 71 Q C 1.978 177.877 176.000 -0.167 0.000 0.972 71 Q CA 1.186 56.940 55.803 -0.082 0.000 0.847 71 Q CB -0.012 28.694 28.738 -0.053 0.000 0.903 71 Q HN 0.306 nan 8.270 nan 0.000 0.433 72 A N 0.800 123.479 122.820 -0.235 0.000 1.902 72 A HA -0.129 4.191 4.320 0.001 0.000 0.217 72 A C 2.250 179.604 177.584 -0.383 0.000 1.181 72 A CA 1.667 53.495 52.037 -0.350 0.000 0.623 72 A CB -0.832 17.895 19.000 -0.455 0.000 0.818 72 A HN 0.530 nan 8.150 nan 0.000 0.443 73 A N -0.445 122.145 122.820 -0.383 0.000 1.930 73 A HA -0.145 4.175 4.320 0.001 0.000 0.217 73 A C 1.944 179.423 177.584 -0.174 0.000 1.175 73 A CA 1.565 53.425 52.037 -0.295 0.000 0.627 73 A CB -0.461 18.398 19.000 -0.234 0.000 0.815 73 A HN 0.631 nan 8.150 nan 0.000 0.443 74 E N -0.183 119.932 120.200 -0.141 0.000 2.051 74 E HA -0.190 4.160 4.350 0.001 0.000 0.192 74 E C 1.325 177.875 176.600 -0.083 0.000 0.991 74 E CA 1.249 57.603 56.400 -0.077 0.000 0.799 74 E CB -0.202 29.465 29.700 -0.055 0.000 0.748 74 E HN 0.504 nan 8.360 nan 0.000 0.449 75 D N 0.254 120.533 120.400 -0.201 0.000 2.263 75 D HA -0.099 4.542 4.640 0.001 0.000 0.208 75 D C 1.659 177.771 176.300 -0.314 0.000 0.971 75 D CA 0.881 54.635 54.000 -0.411 0.000 0.867 75 D CB -0.160 40.170 40.800 -0.782 0.000 0.929 75 D HN 0.154 nan 8.370 nan 0.000 0.492 76 A N 0.456 123.165 122.820 -0.185 0.000 2.015 76 A HA -0.127 4.194 4.320 0.001 0.000 0.219 76 A C 1.104 178.812 177.584 0.206 0.000 1.163 76 A CA 0.645 52.657 52.037 -0.042 0.000 0.646 76 A CB -0.160 18.741 19.000 -0.166 0.000 0.806 76 A HN 0.052 nan 8.150 nan 0.000 0.448 77 D N 0.525 120.998 120.400 0.122 0.000 2.336 77 D HA 0.250 4.890 4.640 0.001 0.000 0.249 77 D C 0.827 177.238 176.300 0.185 0.000 1.213 77 D CA -0.378 53.704 54.000 0.137 0.000 0.870 77 D CB 0.216 41.064 40.800 0.081 0.000 1.076 77 D HN 0.466 nan 8.370 nan 0.000 0.483 78 I N 0.946 121.600 120.570 0.140 0.000 3.861 78 I HA 0.148 4.318 4.170 0.001 0.000 0.329 78 I C 0.537 176.683 176.117 0.048 0.000 1.321 78 I CA -0.667 60.698 61.300 0.108 0.000 1.126 78 I CB -0.440 37.510 38.000 -0.083 0.000 1.018 78 I HN 0.126 nan 8.210 nan 0.000 0.407 79 S N 0.652 116.378 115.700 0.043 0.000 2.569 79 S HA 0.045 4.515 4.470 0.001 0.000 0.274 79 S C 1.191 175.769 174.600 -0.037 0.000 1.353 79 S CA -0.071 58.130 58.200 0.002 0.000 1.023 79 S CB 2.154 65.370 63.200 0.027 0.000 0.876 79 S HN 0.199 nan 8.310 nan 0.000 0.540 80 V N 1.560 121.391 119.914 -0.138 0.000 2.343 80 V HA -0.164 3.957 4.120 0.001 0.000 0.247 80 V C 2.283 178.187 176.094 -0.317 0.000 1.051 80 V CA 2.493 64.585 62.300 -0.346 0.000 1.036 80 V CB -1.155 30.251 31.823 -0.695 0.000 0.654 80 V HN 0.951 nan 8.190 nan 0.000 0.451 81 E N 0.522 120.672 120.200 -0.084 0.000 2.118 81 E HA -0.229 4.122 4.350 0.001 0.000 0.195 81 E C 2.017 178.679 176.600 0.103 0.000 0.992 81 E CA 1.748 58.225 56.400 0.129 0.000 0.804 81 E CB -0.415 29.408 29.700 0.204 0.000 0.741 81 E HN 0.726 nan 8.360 nan 0.000 0.458 82 N N -0.239 118.506 118.700 0.074 0.000 2.300 82 N HA -0.061 4.680 4.740 0.001 0.000 0.179 82 N C 1.309 176.894 175.510 0.125 0.000 1.016 82 N CA 0.604 53.714 53.050 0.100 0.000 0.876 82 N CB 0.111 38.660 38.487 0.104 0.000 0.979 82 N HN 0.015 nan 8.380 nan 0.000 0.432 83 I N 0.779 121.416 120.570 0.112 0.000 2.252 83 I HA -0.094 4.076 4.170 0.001 0.000 0.245 83 I C 2.187 178.423 176.117 0.198 0.000 1.102 83 I CA 0.923 62.327 61.300 0.174 0.000 1.385 83 I CB -1.637 36.413 38.000 0.082 0.000 1.064 83 I HN 0.145 nan 8.210 nan 0.000 0.414 84 A N 0.825 123.699 122.820 0.090 0.000 1.898 84 A HA -0.224 4.097 4.320 0.001 0.000 0.216 84 A C 2.552 180.239 177.584 0.172 0.000 1.181 84 A CA 1.604 53.732 52.037 0.150 0.000 0.620 84 A CB -0.668 18.461 19.000 0.216 0.000 0.819 84 A HN 0.344 nan 8.150 nan 0.000 0.442 85 R N -0.183 120.403 120.500 0.144 0.000 2.091 85 R HA -0.117 4.223 4.340 0.001 0.000 0.238 85 R C 1.894 178.229 176.300 0.058 0.000 1.136 85 R CA 1.949 58.111 56.100 0.105 0.000 0.959 85 R CB -0.387 29.967 30.300 0.091 0.000 0.856 85 R HN 0.560 nan 8.270 nan 0.000 0.437 86 I N -0.310 120.282 120.570 0.037 0.000 2.286 86 I HA -0.204 3.966 4.170 0.001 0.000 0.245 86 I C 1.484 177.451 176.117 -0.250 0.000 1.104 86 I CA 1.096 62.329 61.300 -0.111 0.000 1.397 86 I CB -0.118 37.790 38.000 -0.153 0.000 1.072 86 I HN 0.121 nan 8.210 nan 0.000 0.417 87 F N 0.307 120.260 119.950 0.004 0.000 2.743 87 F HA 0.007 4.534 4.527 0.001 0.000 0.297 87 F C 2.575 178.379 175.800 0.006 0.000 1.131 87 F CA 0.388 58.378 58.000 -0.016 0.000 1.426 87 F CB -0.352 38.607 39.000 -0.069 0.000 1.116 87 F HN -0.099 nan 8.300 nan 0.000 0.583 88 S N 0.926 116.720 115.700 0.157 0.000 2.359 88 S HA -0.149 4.322 4.470 0.001 0.000 0.224 88 S C -0.473 174.174 174.600 0.078 0.000 1.035 88 S CA 1.590 59.861 58.200 0.118 0.000 1.018 88 S CB -1.225 62.038 63.200 0.105 0.000 0.876 88 S HN 0.221 nan 8.310 nan 0.000 0.448 89 P HA -0.007 nan 4.420 nan 0.000 0.216 89 P C 1.535 178.851 177.300 0.027 0.000 1.153 89 P CA 0.726 63.840 63.100 0.024 0.000 0.848 89 P CB -0.110 31.590 31.700 -0.000 0.000 0.787 90 V N -0.425 119.505 119.914 0.026 0.000 2.307 90 V HA -0.157 3.963 4.120 0.001 0.000 0.245 90 V C 2.385 178.527 176.094 0.081 0.000 1.045 90 V CA 1.728 64.056 62.300 0.047 0.000 1.024 90 V CB -1.307 30.547 31.823 0.052 0.000 0.651 90 V HN -0.004 nan 8.190 nan 0.000 0.449 91 V N 0.421 120.403 119.914 0.114 0.000 2.667 91 V HA 0.184 4.304 4.120 0.001 0.000 0.252 91 V C 1.621 177.751 176.094 0.060 0.000 1.065 91 V CA 1.690 64.043 62.300 0.088 0.000 1.083 91 V CB -0.103 31.776 31.823 0.093 0.000 0.692 91 V HN 0.889 nan 8.190 nan 0.000 0.468 92 G N -0.412 108.422 108.800 0.057 0.000 2.142 92 G HA2 0.069 4.029 3.960 0.001 0.000 0.225 92 G HA3 0.069 4.029 3.960 0.001 0.000 0.225 92 G C 0.005 174.930 174.900 0.042 0.000 1.015 92 G CA 0.185 45.310 45.100 0.042 0.000 0.716 92 G HN 1.655 nan 8.290 nan 0.000 0.508 93 A N -0.692 122.160 122.820 0.053 0.000 2.572 93 A HA 0.796 5.117 4.320 0.001 0.000 0.295 93 A C -0.085 177.538 177.584 0.065 0.000 1.072 93 A CA -0.630 51.437 52.037 0.051 0.000 0.691 93 A CB 1.108 20.137 19.000 0.049 0.000 1.291 93 A HN 0.366 nan 8.150 nan 0.000 0.404 94 K N 0.757 121.192 120.400 0.057 0.000 2.350 94 K HA 0.442 4.763 4.320 0.001 0.000 0.279 94 K C -1.001 175.655 176.600 0.094 0.000 1.027 94 K CA 0.564 56.891 56.287 0.067 0.000 0.969 94 K CB 0.593 33.119 32.500 0.043 0.000 0.954 94 K HN 0.515 nan 8.250 nan 0.000 0.474 95 I N 2.627 123.281 120.570 0.140 0.000 2.448 95 I HA 0.111 4.281 4.170 0.001 0.000 0.281 95 I C -0.462 175.822 176.117 0.278 0.000 1.027 95 I CA -0.310 61.124 61.300 0.223 0.000 1.111 95 I CB 1.507 39.665 38.000 0.263 0.000 1.236 95 I HN 0.671 nan 8.210 nan 0.000 0.452 96 S N 5.945 121.714 115.700 0.115 0.000 2.579 96 S HA 0.558 5.029 4.470 0.001 0.000 0.272 96 S C -2.366 171.884 174.600 -0.584 0.000 1.141 96 S CA -1.227 56.809 58.200 -0.272 0.000 0.843 96 S CB 2.359 65.437 63.200 -0.204 0.000 1.122 96 S HN 0.320 nan 8.310 nan 0.000 0.468 97 P HA -0.056 nan 4.420 nan 0.000 0.222 97 P C 0.833 177.863 177.300 -0.451 0.000 1.147 97 P CA 0.993 63.423 63.100 -1.116 0.000 0.790 97 P CB 0.212 31.124 31.700 -1.313 0.000 0.780 98 K N -0.178 120.015 120.400 -0.345 0.000 2.168 98 K HA -0.016 4.305 4.320 0.001 0.000 0.201 98 K C 1.597 178.129 176.600 -0.114 0.000 1.049 98 K CA 0.821 56.996 56.287 -0.186 0.000 0.974 98 K CB 0.047 32.454 32.500 -0.155 0.000 0.792 98 K HN -0.127 nan 8.250 nan 0.000 0.463 99 D N 0.204 120.544 120.400 -0.100 0.000 2.216 99 D HA -0.055 4.585 4.640 0.001 0.000 0.208 99 D C 0.455 176.746 176.300 -0.015 0.000 0.960 99 D CA 1.146 55.120 54.000 -0.044 0.000 0.861 99 D CB 0.569 41.353 40.800 -0.027 0.000 0.985 99 D HN 0.302 nan 8.370 nan 0.000 0.493 100 T N -0.902 113.650 114.554 -0.002 0.000 3.504 100 T HA 0.236 4.586 4.350 0.001 0.000 0.286 100 T C -2.033 172.722 174.700 0.090 0.000 1.530 100 T CA -1.468 60.664 62.100 0.054 0.000 1.652 100 T CB 1.941 70.868 68.868 0.099 0.000 0.895 100 T HN -0.179 nan 8.240 nan 0.000 0.674 101 P HA -0.149 nan 4.420 nan 0.000 0.215 101 P C 1.300 178.690 177.300 0.150 0.000 1.153 101 P CA 1.252 64.395 63.100 0.072 0.000 0.853 101 P CB 0.477 32.186 31.700 0.015 0.000 0.788 102 E N -0.029 120.233 120.200 0.104 0.000 2.077 102 E HA -0.111 4.239 4.350 0.001 0.000 0.193 102 E C 2.034 178.709 176.600 0.126 0.000 0.989 102 E CA 1.828 58.287 56.400 0.099 0.000 0.800 102 E CB -1.261 28.475 29.700 0.059 0.000 0.746 102 E HN 0.131 nan 8.360 nan 0.000 0.452 103 T N 0.220 114.855 114.554 0.136 0.000 2.821 103 T HA -0.145 4.205 4.350 0.001 0.000 0.267 103 T C 1.337 176.143 174.700 0.177 0.000 1.046 103 T CA 1.019 63.198 62.100 0.132 0.000 1.139 103 T CB -0.458 68.486 68.868 0.126 0.000 0.871 103 T HN 0.386 nan 8.240 nan 0.000 0.454 104 W N 2.441 123.754 121.300 0.021 0.000 2.358 104 W HA -0.151 4.509 4.660 0.001 0.000 0.303 104 W C 1.748 178.278 176.519 0.018 0.000 1.208 104 W CA 1.002 58.360 57.345 0.022 0.000 1.274 104 W CB -0.252 29.218 29.460 0.016 0.000 1.138 104 W HN 0.252 nan 8.180 nan 0.000 0.515 105 N N 0.484 119.296 118.700 0.188 0.000 2.216 105 N HA -0.192 4.548 4.740 0.001 0.000 0.183 105 N C 1.595 177.112 175.510 0.012 0.000 1.017 105 N CA 1.720 54.807 53.050 0.062 0.000 0.861 105 N CB -0.895 37.630 38.487 0.063 0.000 0.986 105 N HN 0.155 nan 8.380 nan 0.000 0.428 106 M N 1.297 120.946 119.600 0.082 0.000 2.108 106 M HA -0.060 4.420 4.480 0.001 0.000 0.261 106 M C 1.758 178.119 176.300 0.101 0.000 1.066 106 M CA 1.310 56.705 55.300 0.159 0.000 1.107 106 M CB -0.522 32.171 32.600 0.155 0.000 1.356 106 M HN 0.045 nan 8.290 nan 0.000 0.406 107 L N -0.696 120.526 121.223 -0.001 0.000 2.042 107 L HA -0.272 4.069 4.340 0.001 0.000 0.210 107 L C 2.484 179.333 176.870 -0.035 0.000 1.076 107 L CA 1.663 56.482 54.840 -0.035 0.000 0.749 107 L CB -0.946 41.008 42.059 -0.176 0.000 0.893 107 L HN 0.451 nan 8.230 nan 0.000 0.432 108 Q N -0.748 118.969 119.800 -0.138 0.000 2.123 108 Q HA -0.151 4.190 4.340 0.001 0.000 0.199 108 Q C 2.048 177.947 176.000 -0.167 0.000 0.966 108 Q CA 0.993 56.692 55.803 -0.174 0.000 0.845 108 Q CB -0.151 28.479 28.738 -0.180 0.000 0.907 108 Q HN 0.414 nan 8.270 nan 0.000 0.439 109 N N 1.065 119.679 118.700 -0.144 0.000 2.142 109 N HA -0.100 4.640 4.740 0.001 0.000 0.186 109 N C 1.701 177.158 175.510 -0.088 0.000 1.023 109 N CA 0.973 53.886 53.050 -0.229 0.000 0.852 109 N CB -0.019 38.178 38.487 -0.484 0.000 0.998 109 N HN 0.217 nan 8.380 nan 0.000 0.424 110 L N 0.448 121.732 121.223 0.102 0.000 2.191 110 L HA -0.146 4.194 4.340 0.001 0.000 0.212 110 L C 2.262 179.108 176.870 -0.039 0.000 1.103 110 L CA 0.384 55.323 54.840 0.165 0.000 0.769 110 L CB -0.294 41.933 42.059 0.280 0.000 0.908 110 L HN 0.189 nan 8.230 nan 0.000 0.438 111 L N -0.444 120.586 121.223 -0.322 0.000 2.093 111 L HA -0.140 4.200 4.340 0.001 0.000 0.208 111 L C 2.504 179.117 176.870 -0.428 0.000 1.085 111 L CA 1.737 56.091 54.840 -0.811 0.000 0.755 111 L CB -0.524 41.002 42.059 -0.888 0.000 0.904 111 L HN 0.027 nan 8.230 nan 0.000 0.435 112 K N -0.225 119.984 120.400 -0.319 0.000 1.984 112 K HA -0.051 4.269 4.320 0.001 0.000 0.209 112 K C 2.122 178.223 176.600 -0.831 0.000 1.046 112 K CA 1.891 57.916 56.287 -0.437 0.000 0.934 112 K CB -0.938 31.244 32.500 -0.529 0.000 0.717 112 K HN 0.459 nan 8.250 nan 0.000 0.438 113 V N -1.955 117.559 119.914 -0.667 0.000 2.548 113 V HA 0.040 4.160 4.120 0.001 0.000 0.249 113 V C 2.038 178.061 176.094 -0.118 0.000 1.055 113 V CA 2.049 64.048 62.300 -0.500 0.000 1.065 113 V CB -0.843 30.778 31.823 -0.337 0.000 0.681 113 V HN 0.243 nan 8.190 nan 0.000 0.462 114 G N -0.017 108.726 108.800 -0.094 0.000 2.576 114 G HA2 0.211 4.172 3.960 0.001 0.000 0.210 114 G HA3 0.211 4.172 3.960 0.001 0.000 0.210 114 G C 1.462 176.324 174.900 -0.062 0.000 1.143 114 G CA 0.629 45.726 45.100 -0.004 0.000 0.819 114 G HN 0.689 nan 8.290 nan 0.000 0.534 115 G N -0.400 108.257 108.800 -0.239 0.000 2.426 115 G HA2 0.087 4.047 3.960 0.001 0.000 0.214 115 G HA3 0.087 4.047 3.960 0.001 0.000 0.214 115 G C 1.442 176.058 174.900 -0.473 0.000 1.156 115 G CA 0.683 45.529 45.100 -0.425 0.000 0.802 115 G HN 0.385 nan 8.290 nan 0.000 0.534 116 Y N -1.082 119.183 120.300 -0.059 0.000 2.333 116 Y HA 0.258 4.809 4.550 0.001 0.000 0.287 116 Y C 2.680 178.714 175.900 0.223 0.000 1.149 116 Y CA -0.072 58.066 58.100 0.064 0.000 1.193 116 Y CB -0.617 37.874 38.460 0.051 0.000 1.175 116 Y HN 0.023 nan 8.280 nan 0.000 0.518 117 Y N 0.401 120.812 120.300 0.184 0.000 2.097 117 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 117 Y C 2.641 178.627 175.900 0.143 0.000 1.152 117 Y CA 0.694 58.882 58.100 0.146 0.000 1.136 117 Y CB -1.598 36.944 38.460 0.135 0.000 0.975 117 Y HN 0.132 nan 8.280 nan 0.000 0.498 118 A N -0.316 122.682 122.820 0.297 0.000 2.070 118 A HA -0.153 4.167 4.320 0.001 0.000 0.220 118 A C 2.174 179.853 177.584 0.159 0.000 1.159 118 A CA 2.257 54.425 52.037 0.217 0.000 0.656 118 A CB -1.034 18.070 19.000 0.173 0.000 0.800 118 A HN 0.559 nan 8.150 nan 0.000 0.453 119 T N -4.358 110.278 114.554 0.137 0.000 3.022 119 T HA 0.476 4.826 4.350 0.001 0.000 0.250 119 T C 1.820 176.591 174.700 0.118 0.000 1.060 119 T CA 0.954 63.111 62.100 0.095 0.000 1.013 119 T CB -0.069 68.839 68.868 0.066 0.000 0.982 119 T HN 0.461 nan 8.240 nan 0.000 0.508 120 A N 3.085 125.999 122.820 0.156 0.000 1.869 120 A HA -0.169 4.151 4.320 0.001 0.000 0.218 120 A C 2.732 180.386 177.584 0.116 0.000 1.203 120 A CA 2.967 55.094 52.037 0.150 0.000 0.638 120 A CB -1.482 17.610 19.000 0.154 0.000 0.831 120 A HN 0.801 nan 8.150 nan 0.000 0.450 121 S N 0.077 115.829 115.700 0.087 0.000 2.370 121 S HA -0.010 4.460 4.470 0.001 0.000 0.226 121 S C 2.093 176.738 174.600 0.075 0.000 1.033 121 S CA 1.658 59.892 58.200 0.057 0.000 1.011 121 S CB -0.803 62.407 63.200 0.016 0.000 0.852 121 S HN 1.070 nan 8.310 nan 0.000 0.457 122 A N 1.994 124.871 122.820 0.096 0.000 1.929 122 A HA 0.046 4.367 4.320 0.001 0.000 0.216 122 A C 2.268 180.046 177.584 0.323 0.000 1.176 122 A CA 1.322 53.488 52.037 0.215 0.000 0.628 122 A CB -0.539 18.563 19.000 0.171 0.000 0.816 122 A HN 0.553 nan 8.150 nan 0.000 0.444 123 K N -0.429 120.107 120.400 0.226 0.000 2.009 123 K HA -0.197 4.123 4.320 0.001 0.000 0.210 123 K C 2.214 178.939 176.600 0.209 0.000 1.049 123 K CA 1.857 58.286 56.287 0.237 0.000 0.929 123 K CB -0.145 32.469 32.500 0.189 0.000 0.714 123 K HN 0.307 nan 8.250 nan 0.000 0.440 124 K N 0.233 120.727 120.400 0.158 0.000 2.148 124 K HA -0.165 4.156 4.320 0.001 0.000 0.204 124 K C 1.918 178.575 176.600 0.095 0.000 1.050 124 K CA 1.133 57.489 56.287 0.115 0.000 0.942 124 K CB -0.332 32.225 32.500 0.095 0.000 0.724 124 K HN 0.140 nan 8.250 nan 0.000 0.446 125 Y N -0.670 119.586 120.300 -0.074 0.000 2.263 125 Y HA -0.146 4.405 4.550 0.001 0.000 0.292 125 Y C 0.987 176.711 175.900 -0.294 0.000 1.130 125 Y CA 1.602 59.557 58.100 -0.242 0.000 1.179 125 Y CB 0.061 38.267 38.460 -0.424 0.000 0.998 125 Y HN 0.104 nan 8.280 nan 0.000 0.532 126 Y N -2.076 118.263 120.300 0.066 0.000 2.507 126 Y HA 0.126 4.677 4.550 0.000 0.000 0.263 126 Y C 0.963 176.843 175.900 -0.033 0.000 1.093 126 Y CA 0.010 58.089 58.100 -0.035 0.000 1.285 126 Y CB -0.104 38.397 38.460 0.068 0.000 1.115 126 Y HN -0.146 nan 8.280 nan 0.000 0.533 127 M N 1.334 121.030 119.600 0.160 0.000 2.140 127 M HA -0.300 4.181 4.480 0.001 0.000 0.191 127 M C 0.209 176.563 176.300 0.090 0.000 0.454 127 M CA 0.672 56.031 55.300 0.100 0.000 0.403 127 M CB -1.603 31.013 32.600 0.027 0.000 1.031 127 M HN 0.333 nan 8.290 nan 0.000 0.937 128 R N 0.450 121.039 120.500 0.149 0.000 2.489 128 R HA 0.179 4.520 4.340 0.001 0.000 0.287 128 R C -0.063 176.304 176.300 0.111 0.000 1.053 128 R CA 0.330 56.492 56.100 0.102 0.000 1.036 128 R CB 0.637 31.019 30.300 0.136 0.000 0.966 128 R HN 0.280 nan 8.270 nan 0.000 0.432 129 T N 5.303 119.896 114.554 0.064 0.000 2.888 129 T HA 0.104 4.454 4.350 0.001 0.000 0.301 129 T C 0.307 175.089 174.700 0.138 0.000 1.001 129 T CA -0.025 62.090 62.100 0.025 0.000 1.147 129 T CB 0.387 69.228 68.868 -0.044 0.000 0.931 129 T HN 0.478 nan 8.240 nan 0.000 0.541 130 R N 4.370 124.797 120.500 -0.122 0.000 2.490 130 R HA 0.154 4.494 4.340 0.001 0.000 0.280 130 R C -1.150 174.778 176.300 -0.619 0.000 1.077 130 R CA -1.797 54.118 56.100 -0.309 0.000 1.065 130 R CB 0.430 30.533 30.300 -0.328 0.000 1.003 130 R HN 0.437 nan 8.270 nan 0.000 0.470 131 P HA -0.240 nan 4.420 nan 0.000 0.216 131 P C 1.064 177.778 177.300 -0.976 0.000 1.154 131 P CA 1.751 63.906 63.100 -1.576 0.000 0.865 131 P CB -0.112 30.294 31.700 -2.156 0.000 0.789 132 F N -0.580 119.012 119.950 -0.596 0.000 2.293 132 F HA -0.023 4.504 4.527 0.001 0.000 0.300 132 F C 1.877 177.528 175.800 -0.248 0.000 1.086 132 F CA 0.547 58.385 58.000 -0.271 0.000 1.375 132 F CB -1.962 36.995 39.000 -0.070 0.000 1.045 132 F HN -0.302 nan 8.300 nan 0.000 0.516 133 V N 0.840 120.095 119.914 -1.098 0.000 2.453 133 V HA -0.202 3.918 4.120 0.001 0.000 0.247 133 V C 2.443 178.246 176.094 -0.485 0.000 1.048 133 V CA 1.575 63.402 62.300 -0.789 0.000 1.049 133 V CB -0.507 30.843 31.823 -0.790 0.000 0.672 133 V HN 0.467 nan 8.190 nan 0.000 0.457 134 L N -0.771 120.110 121.223 -0.569 0.000 2.109 134 L HA 0.006 4.346 4.340 0.001 0.000 0.207 134 L C 1.726 178.248 176.870 -0.580 0.000 1.086 134 L CA 2.066 56.564 54.840 -0.571 0.000 0.760 134 L CB -0.388 41.251 42.059 -0.700 0.000 0.910 134 L HN 0.292 nan 8.230 nan 0.000 0.437 135 F N -0.403 119.334 119.950 -0.355 0.000 2.695 135 F HA 0.295 4.822 4.527 0.000 0.000 0.303 135 F C 0.762 176.215 175.800 -0.578 0.000 1.091 135 F CA -0.803 56.928 58.000 -0.448 0.000 1.300 135 F CB -1.081 37.558 39.000 -0.603 0.000 1.071 135 F HN 0.051 nan 8.300 nan 0.000 0.578 136 N N 0.950 119.530 118.700 -0.201 0.000 2.696 136 N HA -0.243 4.498 4.740 0.001 0.000 0.256 136 N C -0.727 174.816 175.510 0.055 0.000 1.031 136 N CA 0.715 53.724 53.050 -0.068 0.000 0.730 136 N CB -1.478 36.998 38.487 -0.017 0.000 0.894 136 N HN 0.554 nan 8.380 nan 0.000 0.544 137 H N -1.988 117.174 119.070 0.153 0.000 2.855 137 H HA 0.668 5.224 4.556 0.001 0.000 0.363 137 H C -0.050 175.431 175.328 0.254 0.000 1.185 137 H CA -0.813 55.334 56.048 0.165 0.000 1.174 137 H CB 1.427 31.167 29.762 -0.036 0.000 1.857 137 H HN 0.215 nan 8.280 nan 0.000 0.565 138 S N 0.065 116.002 115.700 0.395 0.000 2.687 138 S HA 0.412 4.883 4.470 0.001 0.000 0.283 138 S C 0.299 175.045 174.600 0.244 0.000 1.170 138 S CA -0.618 57.736 58.200 0.256 0.000 1.008 138 S CB 1.682 65.002 63.200 0.199 0.000 1.026 138 S HN 0.730 nan 8.310 nan 0.000 0.541 139 T N -2.311 112.247 114.554 0.007 0.000 2.880 139 T HA 0.291 4.642 4.350 0.001 0.000 0.279 139 T C 1.554 176.264 174.700 0.017 0.000 0.990 139 T CA -0.255 61.804 62.100 -0.068 0.000 0.938 139 T CB 0.212 68.805 68.868 -0.458 0.000 1.206 139 T HN 1.264 nan 8.240 nan 0.000 0.573 140 c N -0.781 117.637 118.600 -0.304 0.000 2.539 140 c HA 0.432 5.002 4.570 0.001 0.000 0.271 140 c C 1.126 175.072 174.090 -0.240 0.000 1.412 140 c CA -0.559 55.493 56.329 -0.462 0.000 1.729 140 c CB -1.746 39.987 42.510 -1.295 0.000 1.739 140 c HN 0.879 nan 8.230 nan 0.000 0.570 141 R N 0.204 120.583 120.500 -0.201 0.000 2.928 141 R HA 0.251 4.592 4.340 0.001 0.000 0.248 141 R C -2.299 173.927 176.300 -0.123 0.000 1.796 141 R CA -1.038 54.978 56.100 -0.139 0.000 1.477 141 R CB 0.640 30.846 30.300 -0.156 0.000 1.484 141 R HN 0.018 nan 8.270 nan 0.000 0.623 142 P HA -0.226 nan 4.420 nan 0.000 0.218 142 P C 0.401 177.677 177.300 -0.040 0.000 1.152 142 P CA 1.316 64.385 63.100 -0.052 0.000 0.857 142 P CB 0.413 32.113 31.700 0.001 0.000 0.787 143 E N -0.400 119.784 120.200 -0.027 0.000 2.086 143 E HA -0.212 4.139 4.350 0.001 0.000 0.200 143 E C 1.698 178.293 176.600 -0.008 0.000 1.012 143 E CA 1.590 57.986 56.400 -0.008 0.000 0.812 143 E CB -1.124 28.576 29.700 -0.000 0.000 0.743 143 E HN 0.377 nan 8.360 nan 0.000 0.453 144 D N 0.279 120.659 120.400 -0.032 0.000 2.224 144 D HA -0.103 4.538 4.640 0.001 0.000 0.205 144 D C 1.542 177.830 176.300 -0.020 0.000 0.965 144 D CA 0.564 54.552 54.000 -0.020 0.000 0.852 144 D CB -0.205 40.571 40.800 -0.040 0.000 0.947 144 D HN 0.345 nan 8.370 nan 0.000 0.494 145 E N 0.738 120.895 120.200 -0.071 0.000 2.169 145 E HA -0.209 4.141 4.350 0.001 0.000 0.202 145 E C 1.714 178.393 176.600 0.131 0.000 1.016 145 E CA 0.797 57.191 56.400 -0.009 0.000 0.817 145 E CB -0.023 29.649 29.700 -0.047 0.000 0.736 145 E HN 0.247 nan 8.360 nan 0.000 0.462 146 N N -0.206 118.543 118.700 0.081 0.000 2.188 146 N HA -0.083 4.658 4.740 0.001 0.000 0.184 146 N C 1.797 177.354 175.510 0.079 0.000 1.018 146 N CA 1.264 54.362 53.050 0.080 0.000 0.858 146 N CB -0.224 38.296 38.487 0.054 0.000 0.989 146 N HN 0.125 nan 8.380 nan 0.000 0.426 147 T N 2.076 116.675 114.554 0.075 0.000 2.812 147 T HA 0.086 4.436 4.350 0.001 0.000 0.264 147 T C 2.154 176.914 174.700 0.101 0.000 1.042 147 T CA 0.430 62.578 62.100 0.079 0.000 1.140 147 T CB -0.104 68.812 68.868 0.079 0.000 0.870 147 T HN 0.121 nan 8.240 nan 0.000 0.445 148 L N 0.691 121.987 121.223 0.122 0.000 2.042 148 L HA -0.127 4.214 4.340 0.001 0.000 0.210 148 L C 2.939 179.897 176.870 0.146 0.000 1.076 148 L CA 1.165 56.096 54.840 0.152 0.000 0.749 148 L CB -0.707 41.472 42.059 0.200 0.000 0.893 148 L HN 0.118 nan 8.230 nan 0.000 0.432 149 R N 0.756 121.349 120.500 0.155 0.000 2.134 149 R HA -0.171 4.170 4.340 0.001 0.000 0.248 149 R C 1.711 178.019 176.300 0.013 0.000 1.143 149 R CA 1.355 57.483 56.100 0.045 0.000 0.957 149 R CB -0.467 29.863 30.300 0.050 0.000 0.867 149 R HN 0.309 nan 8.270 nan 0.000 0.441 150 K N 0.975 121.400 120.400 0.041 0.000 2.410 150 K HA 0.068 4.388 4.320 0.001 0.000 0.200 150 K C -0.429 176.205 176.600 0.057 0.000 1.023 150 K CA 0.008 56.316 56.287 0.036 0.000 1.149 150 K CB 0.018 32.539 32.500 0.035 0.000 0.859 150 K HN 0.133 nan 8.250 nan 0.000 0.514 151 D N -0.341 120.104 120.400 0.075 0.000 2.308 151 D HA 0.258 4.898 4.640 0.001 0.000 0.242 151 D C -0.155 176.216 176.300 0.118 0.000 1.059 151 D CA -0.472 53.593 54.000 0.109 0.000 0.830 151 D CB 1.149 42.033 40.800 0.140 0.000 1.161 151 D HN 0.107 nan 8.370 nan 0.000 0.494 152 G N 2.080 110.965 108.800 0.141 0.000 2.265 152 G HA2 0.048 4.008 3.960 0.001 0.000 0.240 152 G HA3 0.048 4.008 3.960 0.001 0.000 0.240 152 G C 1.016 176.055 174.900 0.232 0.000 1.270 152 G CA -0.009 45.198 45.100 0.177 0.000 0.901 152 G HN 0.472 nan 8.290 nan 0.000 0.507 153 S N 1.953 117.805 115.700 0.253 0.000 2.406 153 S HA -0.053 4.418 4.470 0.001 0.000 0.228 153 S C 0.624 175.525 174.600 0.501 0.000 1.020 153 S CA 0.463 58.871 58.200 0.347 0.000 0.965 153 S CB -0.189 63.206 63.200 0.325 0.000 0.798 153 S HN 0.560 nan 8.310 nan 0.000 0.488 154 Y N 3.785 124.238 120.300 0.255 0.000 2.342 154 Y HA 0.545 5.096 4.550 0.001 0.000 0.338 154 Y C -2.563 173.445 175.900 0.180 0.000 0.965 154 Y CA -2.668 55.544 58.100 0.187 0.000 1.159 154 Y CB 1.539 40.053 38.460 0.090 0.000 1.157 154 Y HN 0.151 nan 8.280 nan 0.000 0.486 155 P HA 0.141 nan 4.420 nan 0.000 0.284 155 P C -0.917 176.321 177.300 -0.105 0.000 1.287 155 P CA -0.653 62.254 63.100 -0.320 0.000 0.824 155 P CB 1.674 33.126 31.700 -0.413 0.000 1.180 156 S N -0.661 114.876 115.700 -0.271 0.000 2.488 156 S HA 0.278 4.748 4.470 0.001 0.000 0.278 156 S C 1.711 176.231 174.600 -0.133 0.000 1.259 156 S CA 0.098 58.005 58.200 -0.489 0.000 1.061 156 S CB -0.738 61.955 63.200 -0.846 0.000 0.910 156 S HN 0.556 nan 8.310 nan 0.000 0.491 157 G N 3.380 112.196 108.800 0.028 0.000 2.394 157 G HA2 -0.126 3.834 3.960 0.001 0.000 0.215 157 G HA3 -0.126 3.834 3.960 0.001 0.000 0.215 157 G C 1.110 176.062 174.900 0.087 0.000 1.165 157 G CA 0.528 45.641 45.100 0.020 0.000 0.784 157 G HN 0.845 nan 8.290 nan 0.000 0.535 158 H N 0.457 119.556 119.070 0.047 0.000 2.387 158 H HA -0.018 4.539 4.556 0.001 0.000 0.299 158 H C 2.901 178.358 175.328 0.215 0.000 1.099 158 H CA 1.795 57.968 56.048 0.208 0.000 1.315 158 H CB -0.350 29.555 29.762 0.238 0.000 1.380 158 H HN 0.278 nan 8.280 nan 0.000 0.513 159 T N 0.006 114.676 114.554 0.193 0.000 2.701 159 T HA -0.128 4.222 4.350 0.001 0.000 0.263 159 T C 2.383 177.104 174.700 0.034 0.000 1.040 159 T CA 1.265 63.416 62.100 0.085 0.000 1.147 159 T CB -0.606 68.234 68.868 -0.047 0.000 0.865 159 T HN 0.475 nan 8.240 nan 0.000 0.426 160 A N 1.011 123.844 122.820 0.020 0.000 1.883 160 A HA -0.166 4.155 4.320 0.001 0.000 0.217 160 A C 2.135 179.735 177.584 0.027 0.000 1.186 160 A CA 1.894 53.940 52.037 0.015 0.000 0.624 160 A CB -1.179 17.832 19.000 0.018 0.000 0.822 160 A HN 0.552 nan 8.150 nan 0.000 0.444 161 Y N 2.155 122.384 120.300 -0.118 0.000 2.097 161 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 161 Y C 2.924 178.682 175.900 -0.236 0.000 1.152 161 Y CA 1.874 59.864 58.100 -0.183 0.000 1.136 161 Y CB -0.818 37.503 38.460 -0.233 0.000 0.975 161 Y HN 0.436 nan 8.280 nan 0.000 0.498 162 S N -2.015 113.441 115.700 -0.406 0.000 2.423 162 S HA -0.143 4.327 4.470 0.001 0.000 0.231 162 S C 1.929 176.320 174.600 -0.349 0.000 1.014 162 S CA 1.414 59.251 58.200 -0.604 0.000 0.965 162 S CB -1.006 61.901 63.200 -0.487 0.000 0.785 162 S HN 0.488 nan 8.310 nan 0.000 0.495 163 T N 2.825 117.266 114.554 -0.190 0.000 2.737 163 T HA 0.072 4.422 4.350 0.001 0.000 0.265 163 T C 1.678 176.240 174.700 -0.230 0.000 1.038 163 T CA 1.271 63.285 62.100 -0.144 0.000 1.144 163 T CB -0.581 68.243 68.868 -0.074 0.000 0.866 163 T HN 0.304 nan 8.240 nan 0.000 0.434 164 L N 1.357 122.459 121.223 -0.202 0.000 1.989 164 L HA -0.005 4.335 4.340 0.001 0.000 0.211 164 L C 2.219 178.921 176.870 -0.280 0.000 1.071 164 L CA 1.579 56.305 54.840 -0.190 0.000 0.749 164 L CB -1.084 40.948 42.059 -0.045 0.000 0.890 164 L HN 0.169 nan 8.230 nan 0.000 0.431 165 L N 0.163 121.149 121.223 -0.395 0.000 1.990 165 L HA -0.197 4.143 4.340 0.001 0.000 0.213 165 L C 2.560 179.136 176.870 -0.491 0.000 1.072 165 L CA 2.350 56.872 54.840 -0.530 0.000 0.755 165 L CB -1.294 40.179 42.059 -0.976 0.000 0.889 165 L HN 0.350 nan 8.230 nan 0.000 0.432 166 A N -0.693 121.848 122.820 -0.465 0.000 1.917 166 A HA -0.215 4.106 4.320 0.001 0.000 0.219 166 A C 2.264 179.679 177.584 -0.282 0.000 1.182 166 A CA 2.239 54.094 52.037 -0.302 0.000 0.633 166 A CB -0.968 17.937 19.000 -0.158 0.000 0.819 166 A HN 0.546 nan 8.150 nan 0.000 0.448 167 L N -0.828 120.144 121.223 -0.418 0.000 2.056 167 L HA -0.133 4.207 4.340 0.001 0.000 0.207 167 L C 2.522 179.110 176.870 -0.470 0.000 1.078 167 L CA 1.000 55.444 54.840 -0.659 0.000 0.749 167 L CB -0.664 40.542 42.059 -1.421 0.000 0.901 167 L HN 0.236 nan 8.230 nan 0.000 0.433 168 V N 0.245 120.000 119.914 -0.265 0.000 2.295 168 V HA -0.274 3.847 4.120 0.001 0.000 0.246 168 V C 2.405 178.512 176.094 0.021 0.000 1.049 168 V CA 1.636 64.000 62.300 0.107 0.000 1.024 168 V CB -0.372 31.564 31.823 0.189 0.000 0.648 168 V HN 0.344 nan 8.190 nan 0.000 0.447 169 L N -0.315 120.855 121.223 -0.089 0.000 2.141 169 L HA -0.128 4.212 4.340 0.001 0.000 0.209 169 L C 2.554 179.403 176.870 -0.035 0.000 1.094 169 L CA 1.361 56.158 54.840 -0.072 0.000 0.763 169 L CB -0.555 41.425 42.059 -0.132 0.000 0.908 169 L HN 0.301 nan 8.230 nan 0.000 0.437 170 S N -0.799 114.868 115.700 -0.054 0.000 2.402 170 S HA -0.232 4.239 4.470 0.001 0.000 0.229 170 S C 1.899 176.509 174.600 0.017 0.000 1.021 170 S CA 1.057 59.243 58.200 -0.024 0.000 0.974 170 S CB -0.105 63.063 63.200 -0.054 0.000 0.800 170 S HN 0.439 nan 8.310 nan 0.000 0.484 171 Q N 0.408 120.239 119.800 0.052 0.000 2.230 171 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 171 Q C 2.030 178.061 176.000 0.052 0.000 0.963 171 Q CA 1.011 56.874 55.803 0.100 0.000 0.866 171 Q CB -0.159 28.712 28.738 0.220 0.000 0.931 171 Q HN 0.568 nan 8.270 nan 0.000 0.452 172 A N 0.256 123.093 122.820 0.029 0.000 2.021 172 A HA 0.066 4.386 4.320 0.001 0.000 0.216 172 A C 1.130 178.720 177.584 0.010 0.000 1.163 172 A CA 0.433 52.475 52.037 0.008 0.000 0.676 172 A CB 0.254 19.252 19.000 -0.003 0.000 0.818 172 A HN 0.165 nan 8.150 nan 0.000 0.453 173 R N -0.252 120.256 120.500 0.012 0.000 2.818 173 R HA 0.202 4.543 4.340 0.001 0.000 0.258 173 R C -2.405 173.904 176.300 0.015 0.000 1.797 173 R CA -1.258 54.850 56.100 0.014 0.000 1.532 173 R CB 1.259 31.569 30.300 0.017 0.000 1.413 173 R HN 0.138 nan 8.270 nan 0.000 0.622 174 P HA -0.137 nan 4.420 nan 0.000 0.225 174 P C -0.043 177.265 177.300 0.015 0.000 1.148 174 P CA 1.040 64.150 63.100 0.017 0.000 0.779 174 P CB 0.517 32.229 31.700 0.020 0.000 0.780 175 E N -0.170 120.038 120.200 0.014 0.000 2.338 175 E HA -0.093 4.257 4.350 0.001 0.000 0.197 175 E C 1.451 178.060 176.600 0.015 0.000 1.007 175 E CA 0.777 57.185 56.400 0.014 0.000 0.849 175 E CB -0.376 29.332 29.700 0.013 0.000 0.774 175 E HN 0.195 nan 8.360 nan 0.000 0.506 176 R N -0.150 120.361 120.500 0.018 0.000 2.546 176 R HA 0.392 4.732 4.340 0.001 0.000 0.320 176 R C 1.228 177.541 176.300 0.022 0.000 1.021 176 R CA 0.429 56.543 56.100 0.023 0.000 1.088 176 R CB 0.186 30.505 30.300 0.031 0.000 1.278 176 R HN 0.138 nan 8.270 nan 0.000 0.557 177 A N 2.102 124.931 122.820 0.014 0.000 1.873 177 A HA -0.300 4.020 4.320 0.001 0.000 0.218 177 A C 2.224 179.815 177.584 0.012 0.000 1.193 177 A CA 1.857 53.899 52.037 0.009 0.000 0.629 177 A CB -0.283 18.721 19.000 0.006 0.000 0.826 177 A HN 0.494 nan 8.150 nan 0.000 0.447 178 Q N -0.931 118.875 119.800 0.011 0.000 2.084 178 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 178 Q C 1.657 177.668 176.000 0.019 0.000 0.978 178 Q CA 1.751 57.559 55.803 0.009 0.000 0.844 178 Q CB -0.463 28.276 28.738 0.001 0.000 0.898 178 Q HN 0.579 nan 8.270 nan 0.000 0.426 179 E N 1.421 121.636 120.200 0.024 0.000 2.058 179 E HA -0.114 4.236 4.350 0.001 0.000 0.194 179 E C 2.067 178.703 176.600 0.060 0.000 0.997 179 E CA 1.403 57.824 56.400 0.034 0.000 0.801 179 E CB -0.284 29.435 29.700 0.032 0.000 0.746 179 E HN 0.322 nan 8.360 nan 0.000 0.450 180 L N 0.069 121.335 121.223 0.071 0.000 2.017 180 L HA -0.204 4.136 4.340 0.001 0.000 0.208 180 L C 2.392 179.324 176.870 0.104 0.000 1.073 180 L CA 1.254 56.161 54.840 0.111 0.000 0.745 180 L CB -0.543 41.553 42.059 0.062 0.000 0.894 180 L HN 0.170 nan 8.230 nan 0.000 0.432 181 A N -0.251 122.606 122.820 0.062 0.000 1.933 181 A HA -0.231 4.090 4.320 0.001 0.000 0.218 181 A C 2.448 180.108 177.584 0.127 0.000 1.175 181 A CA 1.680 53.761 52.037 0.073 0.000 0.628 181 A CB -0.539 18.484 19.000 0.038 0.000 0.814 181 A HN 0.359 nan 8.150 nan 0.000 0.444 182 R N -0.937 119.619 120.500 0.093 0.000 2.062 182 R HA -0.123 4.218 4.340 0.001 0.000 0.229 182 R C 2.371 178.776 176.300 0.175 0.000 1.128 182 R CA 1.531 57.692 56.100 0.103 0.000 0.960 182 R CB -0.243 30.080 30.300 0.039 0.000 0.855 182 R HN 0.346 nan 8.270 nan 0.000 0.432 183 R N 0.297 120.878 120.500 0.135 0.000 2.105 183 R HA -0.046 4.294 4.340 0.001 0.000 0.239 183 R C 2.095 178.531 176.300 0.227 0.000 1.135 183 R CA 1.950 58.124 56.100 0.123 0.000 0.967 183 R CB -1.158 29.145 30.300 0.004 0.000 0.861 183 R HN 0.431 nan 8.270 nan 0.000 0.442 184 G N -0.077 108.876 108.800 0.255 0.000 2.440 184 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 184 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 184 G C 1.346 176.402 174.900 0.261 0.000 1.154 184 G CA 0.715 45.953 45.100 0.231 0.000 0.767 184 G HN 0.473 nan 8.290 nan 0.000 0.552 185 W N 1.517 122.876 121.300 0.098 0.000 2.355 185 W HA -0.056 4.604 4.660 0.001 0.000 0.309 185 W C 2.174 178.759 176.519 0.110 0.000 1.206 185 W CA 1.682 59.083 57.345 0.092 0.000 1.284 185 W CB -0.284 29.215 29.460 0.066 0.000 1.145 185 W HN 0.397 nan 8.180 nan 0.000 0.502 186 E N -0.407 120.031 120.200 0.397 0.000 2.110 186 E HA -0.251 4.100 4.350 0.001 0.000 0.193 186 E C 2.020 178.704 176.600 0.139 0.000 0.988 186 E CA 1.615 58.168 56.400 0.255 0.000 0.804 186 E CB -0.783 29.036 29.700 0.198 0.000 0.745 186 E HN 0.177 nan 8.360 nan 0.000 0.458 187 F N 0.849 120.823 119.950 0.040 0.000 2.161 187 F HA -0.131 4.397 4.527 0.001 0.000 0.300 187 F C 2.114 177.910 175.800 -0.008 0.000 1.089 187 F CA 1.709 59.722 58.000 0.022 0.000 1.282 187 F CB -0.344 38.697 39.000 0.069 0.000 1.010 187 F HN -0.013 nan 8.300 nan 0.000 0.485 188 G N -0.919 107.969 108.800 0.147 0.000 2.403 188 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 188 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 188 G C 1.442 176.271 174.900 -0.118 0.000 1.154 188 G CA 0.327 45.419 45.100 -0.013 0.000 0.784 188 G HN 0.263 nan 8.290 nan 0.000 0.538 189 Q N 0.975 120.695 119.800 -0.132 0.000 2.224 189 Q HA -0.001 4.339 4.340 0.001 0.000 0.203 189 Q C 2.818 178.767 176.000 -0.086 0.000 0.970 189 Q CA 0.879 56.629 55.803 -0.088 0.000 0.865 189 Q CB -0.384 28.357 28.738 0.005 0.000 0.922 189 Q HN 0.417 nan 8.270 nan 0.000 0.445 190 S N 0.679 116.294 115.700 -0.141 0.000 2.399 190 S HA -0.105 4.365 4.470 0.001 0.000 0.231 190 S C 1.740 176.204 174.600 -0.228 0.000 1.022 190 S CA 0.736 58.807 58.200 -0.215 0.000 0.983 190 S CB 0.044 63.039 63.200 -0.342 0.000 0.803 190 S HN 0.285 nan 8.310 nan 0.000 0.480 191 R N 0.861 121.249 120.500 -0.186 0.000 2.120 191 R HA 0.035 4.376 4.340 0.001 0.000 0.234 191 R C 2.149 178.413 176.300 -0.059 0.000 1.123 191 R CA 0.720 56.744 56.100 -0.127 0.000 0.975 191 R CB -1.305 28.976 30.300 -0.032 0.000 0.866 191 R HN 0.364 nan 8.270 nan 0.000 0.446 192 V N 1.093 120.984 119.914 -0.039 0.000 2.346 192 V HA -0.129 3.992 4.120 0.001 0.000 0.244 192 V C 2.374 178.459 176.094 -0.015 0.000 1.037 192 V CA 1.316 63.621 62.300 0.008 0.000 1.029 192 V CB -0.355 31.479 31.823 0.018 0.000 0.663 192 V HN 0.130 nan 8.190 nan 0.000 0.454 193 I N -0.264 120.277 120.570 -0.048 0.000 2.361 193 I HA -0.296 3.875 4.170 0.001 0.000 0.251 193 I C 2.549 178.585 176.117 -0.135 0.000 1.133 193 I CA 1.529 62.810 61.300 -0.033 0.000 1.413 193 I CB -0.431 37.552 38.000 -0.029 0.000 1.073 193 I HN 0.436 nan 8.210 nan 0.000 0.424 194 c N 0.860 119.277 118.600 -0.305 0.000 2.448 194 c HA 0.106 4.677 4.570 0.001 0.000 0.280 194 c C 2.138 176.059 174.090 -0.282 0.000 1.398 194 c CA 0.890 56.893 56.329 -0.543 0.000 1.774 194 c CB -1.520 40.695 42.510 -0.493 0.000 1.888 194 c HN 0.798 nan 8.230 nan 0.000 0.519 195 G N -0.603 108.160 108.800 -0.062 0.000 2.175 195 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 195 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 195 G C 1.094 176.013 174.900 0.033 0.000 0.982 195 G CA 0.613 45.816 45.100 0.173 0.000 0.641 195 G HN 1.028 nan 8.290 nan 0.000 0.527 196 A N -0.660 122.069 122.820 -0.151 0.000 2.016 196 A HA 0.375 4.696 4.320 0.001 0.000 0.217 196 A C 1.069 178.432 177.584 -0.368 0.000 1.162 196 A CA 1.585 53.471 52.037 -0.252 0.000 0.662 196 A CB -0.100 18.702 19.000 -0.330 0.000 0.812 196 A HN 0.636 nan 8.150 nan 0.000 0.450 197 H N -3.827 115.176 119.070 -0.113 0.000 2.949 197 H HA 0.361 4.918 4.556 0.001 0.000 0.356 197 H C -1.365 173.881 175.328 -0.138 0.000 1.212 197 H CA -0.982 55.002 56.048 -0.106 0.000 1.136 197 H CB 0.848 30.608 29.762 -0.003 0.000 1.869 197 H HN 0.406 nan 8.280 nan 0.000 0.556 198 W N 0.693 122.130 121.300 0.227 0.000 2.359 198 W HA 0.137 4.797 4.660 0.000 0.000 0.344 198 W C 1.710 178.285 176.519 0.092 0.000 1.170 198 W CA -0.360 57.063 57.345 0.130 0.000 1.296 198 W CB 0.802 30.341 29.460 0.132 0.000 1.197 198 W HN 0.622 nan 8.180 nan 0.000 0.618 199 Q N 1.276 121.222 119.800 0.243 0.000 2.135 199 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 199 Q C 2.092 178.176 176.000 0.141 0.000 0.981 199 Q CA 2.829 58.684 55.803 0.086 0.000 0.856 199 Q CB -0.467 28.195 28.738 -0.127 0.000 0.902 199 Q HN 0.530 nan 8.270 nan 0.000 0.425 200 S N -0.338 115.488 115.700 0.208 0.000 2.419 200 S HA -0.161 4.309 4.470 0.001 0.000 0.233 200 S C 1.324 176.106 174.600 0.303 0.000 1.016 200 S CA 1.234 59.577 58.200 0.237 0.000 0.974 200 S CB -0.372 62.950 63.200 0.204 0.000 0.786 200 S HN 0.426 nan 8.310 nan 0.000 0.492 201 D N 1.566 122.164 120.400 0.330 0.000 2.149 201 D HA 0.005 4.646 4.640 0.001 0.000 0.201 201 D C 2.154 178.437 176.300 -0.030 0.000 0.972 201 D CA 0.932 55.064 54.000 0.220 0.000 0.835 201 D CB -0.436 40.533 40.800 0.282 0.000 0.966 201 D HN 0.370 nan 8.370 nan 0.000 0.476 202 V N 2.021 121.920 119.914 -0.024 0.000 2.358 202 V HA -0.190 3.931 4.120 0.001 0.000 0.246 202 V C 1.943 177.979 176.094 -0.097 0.000 1.047 202 V CA 1.633 63.867 62.300 -0.110 0.000 1.035 202 V CB -0.396 31.358 31.823 -0.114 0.000 0.658 202 V HN 0.060 nan 8.190 nan 0.000 0.452 203 D N 0.683 121.066 120.400 -0.029 0.000 2.117 203 D HA -0.144 4.496 4.640 0.001 0.000 0.197 203 D C 2.217 178.536 176.300 0.032 0.000 0.987 203 D CA 1.705 55.704 54.000 -0.002 0.000 0.829 203 D CB -0.237 40.611 40.800 0.080 0.000 0.961 203 D HN 0.464 nan 8.370 nan 0.000 0.460 204 A N 0.991 123.824 122.820 0.022 0.000 1.898 204 A HA 0.006 4.327 4.320 0.001 0.000 0.216 204 A C 2.417 179.997 177.584 -0.007 0.000 1.181 204 A CA 1.912 53.940 52.037 -0.016 0.000 0.620 204 A CB -1.043 17.792 19.000 -0.274 0.000 0.819 204 A HN 0.296 nan 8.150 nan 0.000 0.442 205 G N -0.478 108.279 108.800 -0.072 0.000 2.450 205 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 205 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 205 G C 1.749 176.654 174.900 0.009 0.000 1.130 205 G CA 0.946 46.014 45.100 -0.053 0.000 0.760 205 G HN 0.576 nan 8.290 nan 0.000 0.557 206 R N -1.396 119.113 120.500 0.014 0.000 2.092 206 R HA -0.026 4.315 4.340 0.001 0.000 0.231 206 R C 2.249 178.621 176.300 0.120 0.000 1.119 206 R CA 1.010 57.133 56.100 0.038 0.000 0.970 206 R CB -0.397 29.909 30.300 0.010 0.000 0.864 206 R HN 0.453 nan 8.270 nan 0.000 0.440 207 Y N 0.820 121.150 120.300 0.049 0.000 2.242 207 Y HA -0.162 4.388 4.550 0.001 0.000 0.291 207 Y C 2.058 178.031 175.900 0.121 0.000 1.137 207 Y CA 0.960 59.115 58.100 0.092 0.000 1.181 207 Y CB -0.112 38.431 38.460 0.139 0.000 0.989 207 Y HN -0.240 nan 8.280 nan 0.000 0.527 208 V N -0.408 119.627 119.914 0.200 0.000 2.343 208 V HA -0.271 3.849 4.120 0.001 0.000 0.247 208 V C 2.586 178.712 176.094 0.053 0.000 1.051 208 V CA 1.914 64.322 62.300 0.179 0.000 1.036 208 V CB -1.522 30.395 31.823 0.157 0.000 0.654 208 V HN 0.581 nan 8.190 nan 0.000 0.451 209 G N -0.396 108.419 108.800 0.026 0.000 2.440 209 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 209 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 209 G C 1.765 176.655 174.900 -0.017 0.000 1.154 209 G CA 1.127 46.226 45.100 -0.003 0.000 0.767 209 G HN 0.610 nan 8.290 nan 0.000 0.552 210 A N 0.114 122.899 122.820 -0.059 0.000 1.873 210 A HA 0.095 4.416 4.320 0.001 0.000 0.215 210 A C 2.623 180.159 177.584 -0.080 0.000 1.186 210 A CA 1.835 53.842 52.037 -0.050 0.000 0.616 210 A CB -0.728 18.205 19.000 -0.112 0.000 0.823 210 A HN 0.260 nan 8.150 nan 0.000 0.442 211 V N 0.344 120.102 119.914 -0.260 0.000 2.287 211 V HA -0.290 3.831 4.120 0.001 0.000 0.248 211 V C 2.642 178.647 176.094 -0.148 0.000 1.053 211 V CA 2.573 64.688 62.300 -0.307 0.000 1.027 211 V CB -0.824 30.699 31.823 -0.501 0.000 0.646 211 V HN 0.764 nan 8.190 nan 0.000 0.447 212 E N 0.097 120.266 120.200 -0.052 0.000 2.110 212 E HA -0.249 4.101 4.350 0.001 0.000 0.193 212 E C 1.876 178.452 176.600 -0.041 0.000 0.988 212 E CA 1.435 57.830 56.400 -0.008 0.000 0.804 212 E CB -0.480 29.259 29.700 0.065 0.000 0.745 212 E HN 0.521 nan 8.360 nan 0.000 0.458 213 F N 0.698 120.542 119.950 -0.177 0.000 2.134 213 F HA -0.071 4.456 4.527 0.001 0.000 0.299 213 F C 2.021 177.676 175.800 -0.241 0.000 1.097 213 F CA 1.603 59.471 58.000 -0.220 0.000 1.264 213 F CB -0.831 38.076 39.000 -0.155 0.000 1.001 213 F HN 0.120 nan 8.300 nan 0.000 0.479 214 A N 0.382 123.051 122.820 -0.252 0.000 1.898 214 A HA -0.186 4.134 4.320 0.001 0.000 0.216 214 A C 2.228 179.613 177.584 -0.332 0.000 1.181 214 A CA 1.725 53.561 52.037 -0.335 0.000 0.620 214 A CB -0.741 18.135 19.000 -0.207 0.000 0.819 214 A HN 0.371 nan 8.150 nan 0.000 0.442 215 R N 0.337 120.674 120.500 -0.271 0.000 2.081 215 R HA -0.003 4.338 4.340 0.001 0.000 0.235 215 R C 1.788 177.906 176.300 -0.303 0.000 1.131 215 R CA 1.660 57.610 56.100 -0.250 0.000 0.960 215 R CB -1.068 29.103 30.300 -0.215 0.000 0.856 215 R HN 0.504 nan 8.270 nan 0.000 0.436 216 L N 0.540 121.500 121.223 -0.439 0.000 2.079 216 L HA -0.206 4.134 4.340 0.001 0.000 0.210 216 L C 2.353 178.838 176.870 -0.643 0.000 1.081 216 L CA 1.195 55.607 54.840 -0.713 0.000 0.752 216 L CB -0.581 40.644 42.059 -1.389 0.000 0.896 216 L HN 0.238 nan 8.230 nan 0.000 0.433 217 Q N -0.273 119.201 119.800 -0.544 0.000 2.197 217 Q HA -0.201 4.139 4.340 0.001 0.000 0.207 217 Q C 2.176 178.110 176.000 -0.111 0.000 0.984 217 Q CA 2.128 57.776 55.803 -0.258 0.000 0.869 217 Q CB -0.855 27.692 28.738 -0.319 0.000 0.906 217 Q HN 0.653 nan 8.270 nan 0.000 0.426 218 T N -2.723 111.746 114.554 -0.142 0.000 3.129 218 T HA 0.256 4.606 4.350 0.001 0.000 0.251 218 T C 0.848 175.527 174.700 -0.034 0.000 1.117 218 T CA -0.129 61.923 62.100 -0.079 0.000 1.034 218 T CB -0.123 68.689 68.868 -0.095 0.000 0.968 218 T HN 0.030 nan 8.240 nan 0.000 0.526 219 I N 2.239 122.802 120.570 -0.011 0.000 2.307 219 I HA 0.297 4.467 4.170 0.001 0.000 0.289 219 I C -1.718 174.462 176.117 0.104 0.000 1.021 219 I CA -2.848 58.485 61.300 0.056 0.000 1.224 219 I CB 2.094 40.148 38.000 0.090 0.000 1.376 219 I HN -0.133 nan 8.210 nan 0.000 0.470 220 P HA -0.277 nan 4.420 nan 0.000 0.216 220 P C 1.558 178.916 177.300 0.095 0.000 1.157 220 P CA 1.556 64.698 63.100 0.070 0.000 0.880 220 P CB 0.287 32.020 31.700 0.055 0.000 0.791 221 A N -1.549 121.366 122.820 0.158 0.000 1.940 221 A HA -0.235 4.086 4.320 0.001 0.000 0.219 221 A C 2.114 179.849 177.584 0.252 0.000 1.176 221 A CA 1.628 53.804 52.037 0.232 0.000 0.631 221 A CB -1.776 17.426 19.000 0.335 0.000 0.814 221 A HN 0.190 nan 8.150 nan 0.000 0.446 222 F N 0.362 120.285 119.950 -0.045 0.000 2.084 222 F HA -0.151 4.377 4.527 0.001 0.000 0.296 222 F C 2.499 178.177 175.800 -0.204 0.000 1.111 222 F CA 2.020 59.756 58.000 -0.441 0.000 1.224 222 F CB -0.355 38.253 39.000 -0.654 0.000 0.991 222 F HN 0.172 nan 8.300 nan 0.000 0.471 223 Q N 1.039 120.733 119.800 -0.177 0.000 2.077 223 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 223 Q C 2.308 178.180 176.000 -0.214 0.000 0.989 223 Q CA 2.138 57.809 55.803 -0.220 0.000 0.853 223 Q CB -0.800 27.911 28.738 -0.044 0.000 0.907 223 Q HN 0.540 nan 8.270 nan 0.000 0.418 224 K N 0.119 120.456 120.400 -0.105 0.000 2.097 224 K HA -0.118 4.202 4.320 0.001 0.000 0.206 224 K C 2.257 178.811 176.600 -0.077 0.000 1.049 224 K CA 1.542 57.794 56.287 -0.059 0.000 0.933 224 K CB -0.110 32.392 32.500 0.003 0.000 0.717 224 K HN 0.065 nan 8.250 nan 0.000 0.442 225 S N 0.481 116.125 115.700 -0.094 0.000 2.387 225 S HA -0.099 4.372 4.470 0.001 0.000 0.226 225 S C 1.896 176.386 174.600 -0.184 0.000 1.026 225 S CA 0.757 58.923 58.200 -0.056 0.000 0.972 225 S CB -0.245 63.034 63.200 0.132 0.000 0.814 225 S HN 0.387 nan 8.310 nan 0.000 0.477 226 L N 1.979 122.948 121.223 -0.424 0.000 2.083 226 L HA 0.154 4.494 4.340 0.001 0.000 0.209 226 L C 2.480 179.232 176.870 -0.196 0.000 1.083 226 L CA 1.913 56.511 54.840 -0.404 0.000 0.752 226 L CB -1.206 40.470 42.059 -0.638 0.000 0.899 226 L HN 0.335 nan 8.230 nan 0.000 0.433 227 A N -0.741 121.983 122.820 -0.159 0.000 1.908 227 A HA -0.208 4.112 4.320 0.001 0.000 0.218 227 A C 2.308 179.858 177.584 -0.057 0.000 1.181 227 A CA 1.755 53.740 52.037 -0.088 0.000 0.627 227 A CB -0.495 18.464 19.000 -0.068 0.000 0.818 227 A HN 0.363 nan 8.150 nan 0.000 0.445 228 K N -0.333 120.037 120.400 -0.050 0.000 2.097 228 K HA -0.033 4.287 4.320 0.001 0.000 0.205 228 K C 2.036 178.627 176.600 -0.014 0.000 1.050 228 K CA 1.261 57.535 56.287 -0.021 0.000 0.938 228 K CB -0.746 31.750 32.500 -0.006 0.000 0.718 228 K HN 0.362 nan 8.250 nan 0.000 0.442 229 V N 1.318 121.216 119.914 -0.027 0.000 2.295 229 V HA -0.241 3.879 4.120 0.001 0.000 0.246 229 V C 2.616 178.703 176.094 -0.012 0.000 1.049 229 V CA 1.948 64.241 62.300 -0.012 0.000 1.024 229 V CB -0.503 31.303 31.823 -0.028 0.000 0.648 229 V HN 0.337 nan 8.190 nan 0.000 0.447 230 R N 0.143 120.626 120.500 -0.029 0.000 2.105 230 R HA -0.233 4.107 4.340 0.001 0.000 0.239 230 R C 2.341 178.637 176.300 -0.007 0.000 1.135 230 R CA 2.143 58.232 56.100 -0.017 0.000 0.967 230 R CB -0.287 29.997 30.300 -0.026 0.000 0.861 230 R HN 0.668 nan 8.270 nan 0.000 0.442 231 E N 0.089 120.283 120.200 -0.009 0.000 2.106 231 E HA -0.195 4.155 4.350 0.001 0.000 0.192 231 E C 1.547 178.150 176.600 0.005 0.000 0.984 231 E CA 1.398 57.797 56.400 -0.003 0.000 0.806 231 E CB 0.137 29.834 29.700 -0.005 0.000 0.750 231 E HN 0.504 nan 8.360 nan 0.000 0.458 232 E N 0.337 120.543 120.200 0.009 0.000 2.046 232 E HA -0.138 4.212 4.350 0.001 0.000 0.190 232 E C 2.206 178.820 176.600 0.022 0.000 0.982 232 E CA 0.837 57.248 56.400 0.018 0.000 0.800 232 E CB -0.036 29.682 29.700 0.030 0.000 0.756 232 E HN 0.326 nan 8.360 nan 0.000 0.449 233 L N 1.144 122.381 121.223 0.022 0.000 2.376 233 L HA -0.054 4.287 4.340 0.001 0.000 0.219 233 L C 1.544 178.426 176.870 0.020 0.000 1.133 233 L CA 0.459 55.315 54.840 0.026 0.000 0.816 233 L CB -0.201 41.873 42.059 0.025 0.000 0.933 233 L HN 0.124 nan 8.230 nan 0.000 0.449 234 N N -0.947 117.761 118.700 0.014 0.000 2.205 234 N HA -0.004 4.736 4.740 0.001 0.000 0.201 234 N C 0.056 175.572 175.510 0.010 0.000 1.128 234 N CA 0.058 53.115 53.050 0.012 0.000 0.867 234 N CB 0.448 38.940 38.487 0.008 0.000 0.996 234 N HN 0.164 nan 8.380 nan 0.000 0.503 235 D N 1.807 122.213 120.400 0.011 0.000 2.371 235 D HA 0.026 4.667 4.640 0.001 0.000 0.256 235 D C 1.183 177.488 176.300 0.010 0.000 1.193 235 D CA 0.041 54.047 54.000 0.009 0.000 0.881 235 D CB 0.979 41.784 40.800 0.009 0.000 1.143 235 D HN -0.183 nan 8.370 nan 0.000 0.473 236 K N 3.271 123.675 120.400 0.008 0.000 2.113 236 K HA -0.148 4.173 4.320 0.001 0.000 0.208 236 K C 1.102 177.706 176.600 0.008 0.000 1.047 236 K CA 0.815 57.106 56.287 0.008 0.000 0.928 236 K CB -0.125 32.378 32.500 0.006 0.000 0.716 236 K HN 0.497 nan 8.250 nan 0.000 0.446 237 N N 1.207 119.910 118.700 0.006 0.000 2.573 237 N HA -0.073 4.668 4.740 0.001 0.000 0.187 237 N C 0.766 176.280 175.510 0.007 0.000 1.107 237 N CA 0.578 53.631 53.050 0.005 0.000 0.918 237 N CB 0.016 38.504 38.487 0.002 0.000 0.966 237 N HN 0.243 nan 8.380 nan 0.000 0.448 238 N N -0.074 118.633 118.700 0.011 0.000 2.197 238 N HA 0.153 4.893 4.740 0.001 0.000 0.201 238 N C 0.321 175.845 175.510 0.022 0.000 1.148 238 N CA -0.054 53.007 53.050 0.017 0.000 0.883 238 N CB 1.086 39.586 38.487 0.021 0.000 1.012 238 N HN 0.164 nan 8.380 nan 0.000 0.507 239 L N 1.120 122.354 121.223 0.019 0.000 2.464 239 L HA 0.246 4.587 4.340 0.001 0.000 0.264 239 L C 0.702 177.584 176.870 0.020 0.000 1.199 239 L CA -0.171 54.681 54.840 0.021 0.000 0.818 239 L CB 0.654 42.723 42.059 0.017 0.000 1.102 239 L HN -0.156 nan 8.230 nan 0.000 0.473 240 L N 0.000 121.237 121.223 0.023 0.000 2.949 240 L HA 0.000 4.340 4.340 0.001 0.000 0.249 240 L CA 0.000 54.852 54.840 0.021 0.000 0.813 240 L CB 0.000 42.074 42.059 0.025 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502