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 2xp9_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PXXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.934 176.870 0.107 0.000 1.165 7 L CA 0.000 54.860 54.840 0.034 0.000 0.813 7 L CB 0.000 42.094 42.059 0.059 0.000 0.961 8 P HA 0.255 nan 4.420 nan 0.000 0.272 8 P C -2.641 174.816 177.300 0.263 0.000 1.248 8 P CA -0.989 62.225 63.100 0.191 0.000 0.799 8 P CB -0.525 31.288 31.700 0.189 0.000 0.997 9 P HA 0.084 nan 4.420 nan 0.000 0.260 9 P C 0.867 178.088 177.300 -0.130 0.000 1.185 9 P CA 1.634 64.748 63.100 0.023 0.000 0.763 9 P CB -0.279 31.418 31.700 -0.005 0.000 0.776 10 G N 1.275 109.966 108.800 -0.182 0.000 2.176 10 G HA2 -0.212 3.751 3.960 0.004 0.000 0.232 10 G HA3 -0.212 3.751 3.960 0.004 0.000 0.232 10 G C -0.457 174.175 174.900 -0.446 0.000 0.986 10 G CA -0.760 43.997 45.100 -0.571 0.000 0.643 10 G HN 0.406 nan 8.290 nan 0.000 0.522 11 W N 1.886 123.145 121.300 -0.069 0.000 2.390 11 W HA 0.622 5.284 4.660 0.004 0.000 0.312 11 W C 0.523 177.104 176.519 0.103 0.000 1.123 11 W CA -0.311 57.034 57.345 -0.001 0.000 1.202 11 W CB 0.966 30.424 29.460 -0.003 0.000 1.251 11 W HN 0.346 nan 8.180 nan 0.000 0.511 12 E N 2.876 123.340 120.200 0.440 0.000 2.343 12 E HA 0.385 4.737 4.350 0.004 0.000 0.270 12 E C -1.355 175.398 176.600 0.256 0.000 0.895 12 E CA -1.112 55.477 56.400 0.315 0.000 0.767 12 E CB 1.872 31.723 29.700 0.251 0.000 1.248 12 E HN 0.320 nan 8.360 nan 0.000 0.440 13 K N 1.516 121.982 120.400 0.111 0.000 2.249 13 K HA 0.553 4.875 4.320 0.004 0.000 0.280 13 K C -1.139 175.306 176.600 -0.259 0.000 1.033 13 K CA -0.106 56.076 56.287 -0.176 0.000 0.946 13 K CB 1.118 33.562 32.500 -0.094 0.000 1.005 13 K HN 0.598 nan 8.250 nan 0.000 0.469 14 A N 3.928 126.439 122.820 -0.515 0.000 2.552 14 A HA 0.632 4.955 4.320 0.004 0.000 0.288 14 A C -1.596 175.772 177.584 -0.360 0.000 1.193 14 A CA -0.959 50.789 52.037 -0.481 0.000 0.713 14 A CB 1.534 20.063 19.000 -0.786 0.000 1.305 14 A HN 0.774 nan 8.150 nan 0.000 0.424 15 M N 1.030 120.589 119.600 -0.069 0.000 2.321 15 M HA 0.511 4.994 4.480 0.004 0.000 0.315 15 M C -0.096 176.418 176.300 0.356 0.000 1.052 15 M CA -0.343 55.043 55.300 0.144 0.000 0.936 15 M CB 1.843 34.486 32.600 0.073 0.000 1.639 15 M HN 0.842 nan 8.290 nan 0.000 0.433 16 S N 2.581 118.528 115.700 0.412 0.000 2.549 16 S HA 0.211 4.684 4.470 0.004 0.000 0.283 16 S C 1.132 175.821 174.600 0.148 0.000 1.320 16 S CA -0.271 58.083 58.200 0.256 0.000 1.058 16 S CB 0.703 64.114 63.200 0.352 0.000 0.882 16 S HN 0.886 nan 8.310 nan 0.000 0.498 17 R N 2.944 123.489 120.500 0.076 0.000 2.092 17 R HA -0.001 4.342 4.340 0.004 0.000 0.231 17 R C 2.259 178.588 176.300 0.048 0.000 1.119 17 R CA 1.727 57.856 56.100 0.048 0.000 0.970 17 R CB -1.262 29.047 30.300 0.015 0.000 0.864 17 R HN 0.725 nan 8.270 nan 0.000 0.440 18 S N -0.286 115.450 115.700 0.059 0.000 2.404 18 S HA -0.041 4.432 4.470 0.004 0.000 0.223 18 S C 1.844 176.478 174.600 0.056 0.000 1.040 18 S CA 1.112 59.343 58.200 0.052 0.000 0.957 18 S CB 0.077 63.309 63.200 0.054 0.000 0.826 18 S HN 0.473 nan 8.310 nan 0.000 0.491 19 S N 0.066 115.818 115.700 0.087 0.000 2.497 19 S HA 0.442 4.914 4.470 0.004 0.000 0.221 19 S C 1.680 176.319 174.600 0.064 0.000 1.037 19 S CA 0.668 58.903 58.200 0.059 0.000 0.920 19 S CB 0.042 63.265 63.200 0.037 0.000 0.800 19 S HN 0.805 nan 8.310 nan 0.000 0.505 20 G N 1.566 110.428 108.800 0.103 0.000 2.184 20 G HA2 -0.289 3.674 3.960 0.004 0.000 0.264 20 G HA3 -0.289 3.674 3.960 0.004 0.000 0.264 20 G C 0.188 175.164 174.900 0.127 0.000 0.975 20 G CA 0.210 45.369 45.100 0.098 0.000 0.642 20 G HN 0.592 nan 8.290 nan 0.000 0.536 21 R N 0.114 120.717 120.500 0.172 0.000 2.490 21 R HA 0.433 4.776 4.340 0.004 0.000 0.280 21 R C 0.881 177.401 176.300 0.366 0.000 1.077 21 R CA -0.364 55.861 56.100 0.207 0.000 1.065 21 R CB 0.808 31.158 30.300 0.084 0.000 1.003 21 R HN 0.089 nan 8.270 nan 0.000 0.470 22 V N 5.062 125.120 119.914 0.240 0.000 2.788 22 V HA -0.023 4.099 4.120 0.004 0.000 0.307 22 V C -0.133 176.138 176.094 0.296 0.000 1.069 22 V CA 0.793 63.171 62.300 0.129 0.000 1.173 22 V CB -0.216 31.596 31.823 -0.019 0.000 0.925 22 V HN 0.751 nan 8.190 nan 0.000 0.492 23 Y N 3.233 123.429 120.300 -0.174 0.000 2.829 23 Y HA 0.797 5.350 4.550 0.005 0.000 0.322 23 Y C -1.706 173.906 175.900 -0.480 0.000 1.357 23 Y CA -1.810 56.162 58.100 -0.213 0.000 1.081 23 Y CB 1.563 39.761 38.460 -0.437 0.000 1.339 23 Y HN 0.382 nan 8.280 nan 0.000 0.469 24 Y N 1.151 121.476 120.300 0.042 0.000 2.425 24 Y HA 0.571 5.124 4.550 0.004 0.000 0.344 24 Y C -1.356 174.829 175.900 0.476 0.000 0.969 24 Y CA -1.158 57.014 58.100 0.121 0.000 1.052 24 Y CB 2.336 40.804 38.460 0.014 0.000 1.215 24 Y HN 0.688 nan 8.280 nan 0.000 0.451 25 F N 3.589 123.778 119.950 0.398 0.000 2.540 25 F HA 0.493 5.023 4.527 0.004 0.000 0.317 25 F C -1.072 174.744 175.800 0.027 0.000 1.104 25 F CA -0.698 57.438 58.000 0.227 0.000 0.913 25 F CB 1.234 40.278 39.000 0.074 0.000 1.170 25 F HN 0.475 nan 8.300 nan 0.000 0.450 26 N N 3.988 121.906 118.700 -1.304 0.000 2.469 26 N HA 0.107 4.850 4.740 0.004 0.000 0.253 26 N C 0.132 174.727 175.510 -1.525 0.000 0.970 26 N CA -0.329 51.800 53.050 -1.536 0.000 0.940 26 N CB 0.774 38.041 38.487 -2.032 0.000 1.128 26 N HN 0.939 nan 8.380 nan 0.000 0.503 27 H N 2.690 121.193 119.070 -0.944 0.000 2.547 27 H HA 0.240 4.799 4.556 0.004 0.000 0.266 27 H C 1.087 176.223 175.328 -0.321 0.000 0.988 27 H CA 0.496 56.211 56.048 -0.555 0.000 1.147 27 H CB 0.183 29.906 29.762 -0.066 0.000 1.365 27 H HN 0.501 nan 8.280 nan 0.000 0.589 28 I N 0.368 120.523 120.570 -0.691 0.000 2.810 28 I HA -0.056 4.116 4.170 0.004 0.000 0.262 28 I C 1.888 177.819 176.117 -0.310 0.000 1.131 28 I CA 1.190 62.248 61.300 -0.403 0.000 1.453 28 I CB 0.083 37.836 38.000 -0.412 0.000 1.161 28 I HN 0.457 nan 8.210 nan 0.000 0.444 29 T N -3.518 110.778 114.554 -0.431 0.000 3.044 29 T HA 0.191 4.544 4.350 0.004 0.000 0.250 29 T C 0.774 175.342 174.700 -0.221 0.000 1.081 29 T CA 0.185 62.106 62.100 -0.298 0.000 1.040 29 T CB -0.325 68.346 68.868 -0.329 0.000 0.962 29 T HN 0.342 nan 8.240 nan 0.000 0.506 30 N N 0.764 119.269 118.700 -0.325 0.000 2.753 30 N HA -0.154 4.589 4.740 0.004 0.000 0.251 30 N C 0.113 175.579 175.510 -0.073 0.000 1.097 30 N CA 0.073 53.044 53.050 -0.131 0.000 0.786 30 N CB -1.394 37.176 38.487 0.137 0.000 1.137 30 N HN 0.788 nan 8.380 nan 0.000 0.566 31 A N 0.668 123.336 122.820 -0.253 0.000 2.407 31 A HA 0.606 4.929 4.320 0.004 0.000 0.248 31 A C 0.573 178.208 177.584 0.086 0.000 1.082 31 A CA 0.487 52.487 52.037 -0.061 0.000 0.785 31 A CB 0.541 19.511 19.000 -0.050 0.000 1.020 31 A HN 0.391 nan 8.150 nan 0.000 0.489 32 S N 0.905 116.761 115.700 0.260 0.000 2.541 32 S HA 0.720 5.193 4.470 0.004 0.000 0.280 32 S C -0.908 173.842 174.600 0.249 0.000 1.112 32 S CA -0.740 57.697 58.200 0.395 0.000 0.925 32 S CB 1.556 64.987 63.200 0.384 0.000 1.067 32 S HN 1.127 nan 8.310 nan 0.000 0.479 33 Q N 0.685 120.653 119.800 0.279 0.000 2.391 33 Q HA 0.408 4.750 4.340 0.004 0.000 0.279 33 Q C -0.937 175.145 176.000 0.136 0.000 1.028 33 Q CA -1.121 54.756 55.803 0.123 0.000 0.836 33 Q CB 0.498 29.341 28.738 0.175 0.000 1.414 33 Q HN 0.697 nan 8.270 nan 0.000 0.397 34 W N 1.541 122.999 121.300 0.263 0.000 2.379 34 W HA -0.068 4.594 4.660 0.004 0.000 0.307 34 W C 0.693 177.391 176.519 0.299 0.000 1.200 34 W CA 0.758 58.263 57.345 0.266 0.000 1.297 34 W CB 0.271 29.824 29.460 0.155 0.000 1.140 34 W HN 0.604 nan 8.180 nan 0.000 0.507 35 E N 1.883 122.293 120.200 0.348 0.000 2.349 35 E HA 0.147 4.500 4.350 0.004 0.000 0.265 35 E C -0.089 176.387 176.600 -0.207 0.000 1.064 35 E CA -0.860 55.623 56.400 0.139 0.000 0.886 35 E CB 0.680 30.409 29.700 0.048 0.000 1.036 35 E HN 0.004 nan 8.360 nan 0.000 0.413 36 R N 2.488 122.721 120.500 -0.446 0.000 2.484 36 R HA 0.097 4.440 4.340 0.004 0.000 0.293 36 R C -2.017 173.815 176.300 -0.780 0.000 1.023 36 R CA -0.955 54.492 56.100 -1.089 0.000 1.037 36 R CB -0.045 29.834 30.300 -0.702 0.000 0.951 36 R HN 0.316 nan 8.270 nan 0.000 0.418 52 P HA 0.327 nan 4.420 nan 0.000 0.276 52 P C 0.284 177.690 177.300 0.176 0.000 1.244 52 P CA -0.256 62.900 63.100 0.094 0.000 0.801 52 P CB 1.231 32.949 31.700 0.029 0.000 1.006 53 A N 1.881 124.766 122.820 0.108 0.000 1.969 53 A HA -0.049 4.274 4.320 0.004 0.000 0.218 53 A C 1.095 178.805 177.584 0.209 0.000 1.169 53 A CA 1.086 53.191 52.037 0.113 0.000 0.635 53 A CB -0.249 18.781 19.000 0.051 0.000 0.810 53 A HN 0.621 nan 8.150 nan 0.000 0.445 54 R N -1.622 118.956 120.500 0.130 0.000 2.725 54 R HA 0.522 4.865 4.340 0.004 0.000 0.277 54 R C -1.392 174.753 176.300 -0.258 0.000 0.987 54 R CA -0.282 55.822 56.100 0.006 0.000 0.901 54 R CB 2.633 32.915 30.300 -0.031 0.000 1.207 54 R HN 0.248 nan 8.270 nan 0.000 0.463 55 V N -1.044 118.484 119.914 -0.642 0.000 3.040 55 V HA 0.696 4.819 4.120 0.004 0.000 0.312 55 V C -0.852 174.807 176.094 -0.725 0.000 1.115 55 V CA -1.111 60.746 62.300 -0.738 0.000 0.998 55 V CB 2.162 33.353 31.823 -1.053 0.000 1.042 55 V HN 0.751 nan 8.190 nan 0.000 0.433 56 R N 0.884 121.123 120.500 -0.435 0.000 2.494 56 R HA 0.822 5.164 4.340 0.004 0.000 0.305 56 R C -1.537 174.679 176.300 -0.140 0.000 0.959 56 R CA -0.167 55.787 56.100 -0.244 0.000 0.864 56 R CB 1.584 31.814 30.300 -0.116 0.000 1.159 56 R HN 1.012 nan 8.270 nan 0.000 0.446 57 C N 1.360 120.711 119.300 0.084 0.000 2.994 57 C HA 0.623 5.085 4.460 0.004 0.000 0.304 57 C C -0.474 174.644 174.990 0.213 0.000 1.273 57 C CA -0.591 58.510 59.018 0.138 0.000 1.537 57 C CB 2.439 30.340 27.740 0.268 0.000 2.001 57 C HN 0.864 nan 8.230 nan 0.000 0.471 58 S N -0.455 115.337 115.700 0.154 0.000 2.664 58 S HA 0.809 5.281 4.470 0.004 0.000 0.304 58 S C -0.844 174.060 174.600 0.506 0.000 1.099 58 S CA -0.527 57.863 58.200 0.317 0.000 1.003 58 S CB 1.272 64.665 63.200 0.321 0.000 1.092 58 S HN 0.994 nan 8.310 nan 0.000 0.525 59 H N -0.988 118.400 119.070 0.530 0.000 2.990 59 H HA 0.778 5.337 4.556 0.005 0.000 0.343 59 H C -1.642 173.981 175.328 0.492 0.000 1.270 59 H CA -1.212 55.210 56.048 0.623 0.000 1.118 59 H CB 1.020 31.174 29.762 0.652 0.000 1.861 59 H HN 0.522 nan 8.280 nan 0.000 0.544 60 L N 2.589 123.909 121.223 0.162 0.000 2.376 60 L HA 0.475 4.818 4.340 0.004 0.000 0.275 60 L C -1.788 174.974 176.870 -0.179 0.000 0.987 60 L CA -1.255 53.485 54.840 -0.167 0.000 0.828 60 L CB 1.637 43.571 42.059 -0.209 0.000 1.249 60 L HN 0.666 nan 8.230 nan 0.000 0.409 61 L N 6.036 127.063 121.223 -0.327 0.000 2.322 61 L HA 0.638 4.981 4.340 0.004 0.000 0.281 61 L C -1.254 175.513 176.870 -0.171 0.000 1.014 61 L CA -0.223 54.425 54.840 -0.320 0.000 0.815 61 L CB 1.884 43.724 42.059 -0.364 0.000 1.247 61 L HN 0.362 nan 8.230 nan 0.000 0.421 62 V N 5.586 125.414 119.914 -0.144 0.000 2.350 62 V HA 0.444 4.567 4.120 0.004 0.000 0.285 62 V C 0.165 176.196 176.094 -0.104 0.000 1.014 62 V CA -0.808 61.453 62.300 -0.066 0.000 0.831 62 V CB 1.195 33.028 31.823 0.017 0.000 1.000 62 V HN 0.746 nan 8.190 nan 0.000 0.433 63 K N 3.206 123.531 120.400 -0.126 0.000 2.102 63 K HA 0.620 4.943 4.320 0.004 0.000 0.244 63 K C -0.383 176.134 176.600 -0.138 0.000 1.021 63 K CA -0.492 55.674 56.287 -0.202 0.000 0.913 63 K CB 0.849 33.239 32.500 -0.184 0.000 1.062 63 K HN 0.975 nan 8.250 nan 0.000 0.485 64 H N -3.261 115.792 119.070 -0.027 0.000 2.947 64 H HA 0.189 4.748 4.556 0.004 0.000 0.290 64 H C 0.484 175.809 175.328 -0.006 0.000 1.430 64 H CA -0.645 55.394 56.048 -0.016 0.000 1.189 64 H CB 0.534 30.297 29.762 0.001 0.000 1.875 64 H HN 0.445 nan 8.280 nan 0.000 0.568 65 S N -1.338 114.496 115.700 0.223 0.000 2.447 65 S HA -0.141 4.332 4.470 0.004 0.000 0.233 65 S C 1.090 175.780 174.600 0.150 0.000 1.006 65 S CA 1.160 59.432 58.200 0.120 0.000 0.957 65 S CB -0.365 62.884 63.200 0.083 0.000 0.773 65 S HN 0.658 nan 8.310 nan 0.000 0.507 66 Q N 1.235 121.251 119.800 0.360 0.000 2.360 66 Q HA 0.282 4.625 4.340 0.004 0.000 0.202 66 Q C -0.174 175.910 176.000 0.140 0.000 0.915 66 Q CA -0.240 55.720 55.803 0.261 0.000 0.943 66 Q CB 0.354 29.263 28.738 0.285 0.000 1.064 66 Q HN 0.490 nan 8.270 nan 0.000 0.511 67 S N 0.849 116.448 115.700 -0.168 0.000 2.566 67 S HA -0.038 4.435 4.470 0.004 0.000 0.280 67 S C 1.062 175.626 174.600 -0.061 0.000 1.343 67 S CA -0.275 57.794 58.200 -0.219 0.000 1.036 67 S CB 0.919 63.916 63.200 -0.338 0.000 0.866 67 S HN 0.298 nan 8.310 nan 0.000 0.526 68 R N 1.662 122.143 120.500 -0.031 0.000 2.096 68 R HA -0.052 4.291 4.340 0.004 0.000 0.240 68 R C 0.956 177.245 176.300 -0.017 0.000 1.139 68 R CA 1.743 57.838 56.100 -0.007 0.000 0.952 68 R CB -0.078 30.224 30.300 0.004 0.000 0.854 68 R HN 0.618 nan 8.270 nan 0.000 0.436 69 R N 0.318 120.798 120.500 -0.034 0.000 2.513 69 R HA 0.280 4.622 4.340 0.004 0.000 0.283 69 R C -2.292 173.979 176.300 -0.048 0.000 1.535 69 R CA -1.829 54.254 56.100 -0.029 0.000 1.315 69 R CB 1.321 31.611 30.300 -0.017 0.000 1.163 69 R HN 0.058 nan 8.270 nan 0.000 0.573 70 P HA 0.057 nan 4.420 nan 0.000 0.232 70 P C -0.928 176.341 177.300 -0.052 0.000 1.738 70 P CA 0.327 63.390 63.100 -0.061 0.000 0.948 70 P CB 0.364 32.041 31.700 -0.040 0.000 1.943 71 S N 0.034 115.701 115.700 -0.055 0.000 2.537 71 S HA 0.683 5.155 4.470 0.004 0.000 0.270 71 S C -0.909 173.658 174.600 -0.056 0.000 1.142 71 S CA -0.274 57.897 58.200 -0.049 0.000 0.870 71 S CB 1.339 64.524 63.200 -0.024 0.000 1.112 71 S HN 0.300 nan 8.310 nan 0.000 0.466 72 S N 3.329 118.981 115.700 -0.080 0.000 2.688 72 S HA 0.479 4.951 4.470 0.004 0.000 0.275 72 S C 0.923 175.484 174.600 -0.065 0.000 1.175 72 S CA -0.529 57.623 58.200 -0.080 0.000 0.818 72 S CB 0.120 63.195 63.200 -0.209 0.000 1.157 72 S HN 1.211 nan 8.310 nan 0.000 0.482 73 W N 1.261 122.550 121.300 -0.019 0.000 2.341 73 W HA -0.096 4.566 4.660 0.003 0.000 0.283 73 W C 1.220 177.731 176.519 -0.014 0.000 1.215 73 W CA 1.225 58.559 57.345 -0.018 0.000 1.211 73 W CB -0.949 28.496 29.460 -0.024 0.000 1.131 73 W HN 0.694 nan 8.180 nan 0.000 0.552 74 R N 0.587 120.533 120.500 -0.922 0.000 2.119 74 R HA 0.036 4.379 4.340 0.004 0.000 0.222 74 R C 0.751 176.843 176.300 -0.348 0.000 1.088 74 R CA 0.953 56.546 56.100 -0.845 0.000 0.984 74 R CB -0.106 29.607 30.300 -0.977 0.000 0.884 74 R HN 0.214 nan 8.270 nan 0.000 0.447 75 Q N -0.031 119.615 119.800 -0.255 0.000 2.313 75 Q HA 0.045 4.387 4.340 0.004 0.000 0.255 75 Q C -0.430 175.512 176.000 -0.096 0.000 0.944 75 Q CA -0.207 55.509 55.803 -0.145 0.000 0.881 75 Q CB 2.165 30.816 28.738 -0.145 0.000 1.375 75 Q HN 0.037 nan 8.270 nan 0.000 0.422 76 E N 2.948 123.114 120.200 -0.056 0.000 2.110 76 E HA -0.077 4.276 4.350 0.004 0.000 0.193 76 E C -0.234 176.346 176.600 -0.034 0.000 0.988 76 E CA 0.923 57.303 56.400 -0.033 0.000 0.804 76 E CB 0.470 30.160 29.700 -0.017 0.000 0.745 76 E HN 0.250 nan 8.360 nan 0.000 0.458 77 K N 1.081 121.459 120.400 -0.037 0.000 2.507 77 K HA 0.292 4.614 4.320 0.004 0.000 0.253 77 K C -1.240 175.336 176.600 -0.039 0.000 0.969 77 K CA -0.427 55.841 56.287 -0.031 0.000 0.908 77 K CB 0.933 33.420 32.500 -0.021 0.000 1.127 77 K HN 0.065 nan 8.250 nan 0.000 0.437 78 I N 3.488 124.032 120.570 -0.043 0.000 2.352 78 I HA 0.052 4.224 4.170 0.004 0.000 0.290 78 I C 1.360 177.465 176.117 -0.020 0.000 1.036 78 I CA 0.088 61.361 61.300 -0.045 0.000 1.336 78 I CB 1.515 39.475 38.000 -0.066 0.000 1.407 78 I HN 0.658 nan 8.210 nan 0.000 0.497 79 T N 2.050 116.596 114.554 -0.013 0.000 3.003 79 T HA 0.138 4.491 4.350 0.004 0.000 0.261 79 T C 0.739 175.447 174.700 0.013 0.000 1.003 79 T CA -0.588 61.513 62.100 0.001 0.000 0.917 79 T CB -0.001 68.863 68.868 -0.006 0.000 1.084 79 T HN 0.595 nan 8.240 nan 0.000 0.522 80 R N 2.366 122.873 120.500 0.012 0.000 2.679 80 R HA 0.360 4.703 4.340 0.004 0.000 0.268 80 R C 0.268 176.598 176.300 0.050 0.000 1.044 80 R CA -0.114 55.996 56.100 0.017 0.000 1.105 80 R CB -0.426 29.877 30.300 0.005 0.000 0.989 80 R HN 0.241 nan 8.270 nan 0.000 0.447 81 T N -1.114 113.454 114.554 0.024 0.000 2.813 81 T HA 0.065 4.417 4.350 0.004 0.000 0.297 81 T C 1.100 175.790 174.700 -0.016 0.000 1.036 81 T CA -0.614 61.492 62.100 0.011 0.000 1.044 81 T CB 1.276 70.133 68.868 -0.018 0.000 0.993 81 T HN 0.809 nan 8.240 nan 0.000 0.535 82 K N 0.442 120.735 120.400 -0.177 0.000 2.074 82 K HA -0.261 4.062 4.320 0.004 0.000 0.209 82 K C 2.210 178.746 176.600 -0.106 0.000 1.048 82 K CA 2.148 58.208 56.287 -0.379 0.000 0.926 82 K CB -0.247 31.907 32.500 -0.577 0.000 0.713 82 K HN 0.892 nan 8.250 nan 0.000 0.444 83 E N 0.473 120.636 120.200 -0.062 0.000 2.110 83 E HA -0.221 4.132 4.350 0.004 0.000 0.193 83 E C 1.599 178.183 176.600 -0.026 0.000 0.988 83 E CA 1.424 57.810 56.400 -0.023 0.000 0.804 83 E CB 0.062 29.748 29.700 -0.024 0.000 0.745 83 E HN 0.412 nan 8.360 nan 0.000 0.458 84 E N 0.129 120.309 120.200 -0.032 0.000 2.106 84 E HA -0.148 4.205 4.350 0.004 0.000 0.192 84 E C 2.054 178.623 176.600 -0.052 0.000 0.984 84 E CA 0.823 57.197 56.400 -0.043 0.000 0.806 84 E CB -0.112 29.567 29.700 -0.036 0.000 0.750 84 E HN 0.397 nan 8.360 nan 0.000 0.458 85 A N 1.168 123.977 122.820 -0.019 0.000 1.940 85 A HA -0.181 4.141 4.320 0.004 0.000 0.219 85 A C 2.149 179.702 177.584 -0.052 0.000 1.176 85 A CA 1.102 53.132 52.037 -0.013 0.000 0.631 85 A CB -0.468 18.585 19.000 0.088 0.000 0.814 85 A HN 0.240 nan 8.150 nan 0.000 0.446 86 L N 0.031 121.237 121.223 -0.029 0.000 2.109 86 L HA -0.074 4.269 4.340 0.004 0.000 0.207 86 L C 2.434 179.270 176.870 -0.057 0.000 1.086 86 L CA 2.605 57.430 54.840 -0.024 0.000 0.760 86 L CB -0.808 41.296 42.059 0.075 0.000 0.910 86 L HN 0.454 nan 8.230 nan 0.000 0.437 87 E N -0.283 119.874 120.200 -0.071 0.000 2.085 87 E HA -0.229 4.123 4.350 0.004 0.000 0.194 87 E C 2.265 178.741 176.600 -0.207 0.000 0.994 87 E CA 1.663 57.999 56.400 -0.107 0.000 0.801 87 E CB -0.733 28.913 29.700 -0.090 0.000 0.743 87 E HN 0.691 nan 8.360 nan 0.000 0.453 88 L N -0.034 121.027 121.223 -0.269 0.000 1.989 88 L HA -0.149 4.193 4.340 0.004 0.000 0.211 88 L C 2.872 179.322 176.870 -0.700 0.000 1.071 88 L CA 1.757 56.271 54.840 -0.543 0.000 0.749 88 L CB -0.515 41.286 42.059 -0.430 0.000 0.890 88 L HN 0.315 nan 8.230 nan 0.000 0.431 89 I N 0.262 120.653 120.570 -0.299 0.000 2.151 89 I HA -0.339 3.834 4.170 0.004 0.000 0.243 89 I C 2.221 178.299 176.117 -0.063 0.000 1.080 89 I CA 1.709 62.963 61.300 -0.077 0.000 1.339 89 I CB -1.123 36.861 38.000 -0.028 0.000 1.039 89 I HN 0.434 nan 8.210 nan 0.000 0.409 90 N N 0.976 119.620 118.700 -0.093 0.000 2.244 90 N HA -0.090 4.653 4.740 0.004 0.000 0.183 90 N C 1.933 177.408 175.510 -0.058 0.000 1.016 90 N CA 1.397 54.424 53.050 -0.037 0.000 0.866 90 N CB -0.557 37.912 38.487 -0.031 0.000 0.980 90 N HN 0.421 nan 8.380 nan 0.000 0.430 91 G N -0.456 108.242 108.800 -0.170 0.000 2.408 91 G HA2 -0.195 3.768 3.960 0.004 0.000 0.217 91 G HA3 -0.195 3.768 3.960 0.004 0.000 0.217 91 G C 1.344 176.221 174.900 -0.038 0.000 1.150 91 G CA 0.323 45.329 45.100 -0.157 0.000 0.776 91 G HN 0.376 nan 8.290 nan 0.000 0.542 92 Y N 0.272 120.563 120.300 -0.015 0.000 2.220 92 Y HA 0.036 4.588 4.550 0.003 0.000 0.291 92 Y C 2.780 178.710 175.900 0.051 0.000 1.129 92 Y CA 0.099 58.205 58.100 0.010 0.000 1.161 92 Y CB -0.089 38.373 38.460 0.002 0.000 0.997 92 Y HN 0.087 nan 8.280 nan 0.000 0.522 93 I N 0.353 121.050 120.570 0.212 0.000 2.151 93 I HA -0.389 3.784 4.170 0.004 0.000 0.243 93 I C 2.346 178.541 176.117 0.130 0.000 1.080 93 I CA 1.575 62.973 61.300 0.164 0.000 1.339 93 I CB -0.491 37.585 38.000 0.126 0.000 1.039 93 I HN 0.351 nan 8.210 nan 0.000 0.409 94 Q N 0.530 120.387 119.800 0.095 0.000 2.084 94 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 94 Q C 2.257 178.313 176.000 0.094 0.000 0.978 94 Q CA 1.541 57.391 55.803 0.079 0.000 0.844 94 Q CB -0.106 28.661 28.738 0.049 0.000 0.898 94 Q HN 0.459 nan 8.270 nan 0.000 0.426 95 K N 0.276 120.742 120.400 0.110 0.000 2.097 95 K HA -0.102 4.220 4.320 0.004 0.000 0.205 95 K C 1.965 178.637 176.600 0.120 0.000 1.050 95 K CA 0.962 57.318 56.287 0.114 0.000 0.938 95 K CB -0.004 32.579 32.500 0.138 0.000 0.718 95 K HN 0.186 nan 8.250 nan 0.000 0.442 96 I N 1.001 121.656 120.570 0.143 0.000 2.286 96 I HA -0.255 3.918 4.170 0.004 0.000 0.245 96 I C 2.084 178.277 176.117 0.127 0.000 1.104 96 I CA 1.246 62.635 61.300 0.149 0.000 1.397 96 I CB -0.093 38.029 38.000 0.204 0.000 1.072 96 I HN 0.063 nan 8.210 nan 0.000 0.417 97 K N 0.589 121.061 120.400 0.120 0.000 2.097 97 K HA -0.116 4.207 4.320 0.004 0.000 0.205 97 K C 2.232 178.890 176.600 0.096 0.000 1.050 97 K CA 1.706 58.057 56.287 0.107 0.000 0.938 97 K CB -0.188 32.374 32.500 0.105 0.000 0.718 97 K HN 0.370 nan 8.250 nan 0.000 0.442 98 S N -0.282 115.472 115.700 0.090 0.000 2.481 98 S HA -0.021 4.452 4.470 0.004 0.000 0.231 98 S C 1.559 176.202 174.600 0.073 0.000 0.996 98 S CA 0.884 59.131 58.200 0.078 0.000 0.942 98 S CB -0.175 63.068 63.200 0.071 0.000 0.768 98 S HN 0.462 nan 8.310 nan 0.000 0.520 99 G N 1.264 110.111 108.800 0.079 0.000 2.184 99 G HA2 -0.394 3.569 3.960 0.004 0.000 0.264 99 G HA3 -0.394 3.569 3.960 0.004 0.000 0.264 99 G C 0.575 175.515 174.900 0.067 0.000 0.975 99 G CA 0.706 45.849 45.100 0.072 0.000 0.642 99 G HN 0.661 nan 8.290 nan 0.000 0.536 100 E N -0.070 120.172 120.200 0.069 0.000 2.110 100 E HA -0.061 4.292 4.350 0.004 0.000 0.193 100 E C 0.609 177.251 176.600 0.070 0.000 0.988 100 E CA 1.281 57.720 56.400 0.065 0.000 0.804 100 E CB 0.028 29.767 29.700 0.066 0.000 0.745 100 E HN 0.556 nan 8.360 nan 0.000 0.458 101 E N 1.268 121.518 120.200 0.082 0.000 2.317 101 E HA 0.166 4.518 4.350 0.004 0.000 0.270 101 E C -1.233 175.417 176.600 0.083 0.000 0.885 101 E CA -0.664 55.784 56.400 0.079 0.000 0.760 101 E CB 1.759 31.516 29.700 0.095 0.000 1.227 101 E HN 0.199 nan 8.360 nan 0.000 0.434 102 D N -0.232 120.210 120.400 0.070 0.000 2.340 102 D HA 0.102 4.744 4.640 0.004 0.000 0.251 102 D C 0.828 177.191 176.300 0.104 0.000 1.080 102 D CA -0.680 53.381 54.000 0.101 0.000 0.971 102 D CB 0.719 41.578 40.800 0.098 0.000 1.137 102 D HN 0.344 nan 8.370 nan 0.000 0.475 103 F N 0.585 120.555 119.950 0.033 0.000 2.091 103 F HA -0.204 4.326 4.527 0.005 0.000 0.299 103 F C 1.890 177.694 175.800 0.007 0.000 1.103 103 F CA 1.846 59.863 58.000 0.029 0.000 1.228 103 F CB -0.070 38.954 39.000 0.041 0.000 0.984 103 F HN 0.364 nan 8.300 nan 0.000 0.477 104 E N -0.181 120.097 120.200 0.131 0.000 2.085 104 E HA -0.218 4.135 4.350 0.004 0.000 0.194 104 E C 2.461 178.994 176.600 -0.111 0.000 0.994 104 E CA 1.536 57.962 56.400 0.042 0.000 0.801 104 E CB -0.589 29.175 29.700 0.107 0.000 0.743 104 E HN 0.391 nan 8.360 nan 0.000 0.453 105 S N -0.292 115.352 115.700 -0.092 0.000 2.371 105 S HA -0.054 4.418 4.470 0.004 0.000 0.224 105 S C 1.829 176.300 174.600 -0.215 0.000 1.029 105 S CA 0.710 58.837 58.200 -0.122 0.000 0.978 105 S CB -0.151 63.013 63.200 -0.061 0.000 0.833 105 S HN 0.195 nan 8.310 nan 0.000 0.466 106 L N 1.046 122.131 121.223 -0.231 0.000 2.156 106 L HA 0.042 4.385 4.340 0.004 0.000 0.208 106 L C 3.000 179.633 176.870 -0.394 0.000 1.095 106 L CA 1.002 55.677 54.840 -0.274 0.000 0.770 106 L CB -0.757 41.123 42.059 -0.298 0.000 0.914 106 L HN 0.418 nan 8.230 nan 0.000 0.439 107 A N -0.148 122.377 122.820 -0.492 0.000 1.873 107 A HA -0.176 4.147 4.320 0.004 0.000 0.215 107 A C 2.531 179.986 177.584 -0.216 0.000 1.186 107 A CA 1.973 53.761 52.037 -0.414 0.000 0.616 107 A CB -0.630 18.064 19.000 -0.511 0.000 0.823 107 A HN 0.347 nan 8.150 nan 0.000 0.442 108 S N -0.196 115.376 115.700 -0.213 0.000 2.374 108 S HA -0.248 4.225 4.470 0.004 0.000 0.227 108 S C 2.130 176.641 174.600 -0.150 0.000 1.037 108 S CA 1.802 59.899 58.200 -0.171 0.000 1.024 108 S CB -0.338 62.760 63.200 -0.170 0.000 0.861 108 S HN 0.702 nan 8.310 nan 0.000 0.456 109 Q N -0.841 118.755 119.800 -0.341 0.000 2.062 109 Q HA 0.101 4.444 4.340 0.004 0.000 0.196 109 Q C 1.129 176.812 176.000 -0.530 0.000 0.967 109 Q CA 1.162 56.594 55.803 -0.620 0.000 0.832 109 Q CB -0.018 27.856 28.738 -1.440 0.000 0.899 109 Q HN 0.611 nan 8.270 nan 0.000 0.442 110 F N -0.983 118.930 119.950 -0.063 0.000 2.728 110 F HA 0.232 4.761 4.527 0.002 0.000 0.314 110 F C 0.784 176.508 175.800 -0.126 0.000 1.094 110 F CA -0.676 57.241 58.000 -0.140 0.000 1.217 110 F CB 0.950 39.763 39.000 -0.312 0.000 1.056 110 F HN -0.194 nan 8.300 nan 0.000 0.577 111 S N 0.974 116.711 115.700 0.062 0.000 2.531 111 S HA 0.002 4.475 4.470 0.004 0.000 0.279 111 S C 0.883 175.546 174.600 0.105 0.000 1.305 111 S CA -0.422 57.793 58.200 0.026 0.000 1.058 111 S CB 0.371 63.546 63.200 -0.042 0.000 0.899 111 S HN 0.169 nan 8.310 nan 0.000 0.493 112 D N 2.713 123.091 120.400 -0.036 0.000 2.336 112 D HA 0.061 4.704 4.640 0.004 0.000 0.229 112 D C 0.501 176.838 176.300 0.062 0.000 1.061 112 D CA 0.181 54.121 54.000 -0.099 0.000 0.875 112 D CB -0.163 40.551 40.800 -0.143 0.000 0.904 112 D HN 0.433 nan 8.370 nan 0.000 0.525 113 C N 1.219 120.598 119.300 0.132 0.000 2.405 113 C HA 0.197 4.660 4.460 0.004 0.000 0.365 113 C C 2.376 177.537 174.990 0.284 0.000 1.233 113 C CA -0.253 58.871 59.018 0.177 0.000 2.230 113 C CB 0.730 28.559 27.740 0.149 0.000 2.443 113 C HN 0.335 nan 8.230 nan 0.000 0.556 114 S N 2.456 118.278 115.700 0.203 0.000 2.442 114 S HA -0.155 4.318 4.470 0.004 0.000 0.236 114 S C 1.583 176.172 174.600 -0.018 0.000 1.007 114 S CA 1.510 59.755 58.200 0.075 0.000 0.965 114 S CB -0.670 62.558 63.200 0.047 0.000 0.773 114 S HN 1.181 nan 8.310 nan 0.000 0.504 115 S N 1.881 117.621 115.700 0.066 0.000 2.547 115 S HA 0.201 4.673 4.470 0.004 0.000 0.235 115 S C 1.898 176.504 174.600 0.010 0.000 0.980 115 S CA 0.518 58.753 58.200 0.059 0.000 0.941 115 S CB -0.726 62.578 63.200 0.174 0.000 0.763 115 S HN 0.766 nan 8.310 nan 0.000 0.532 116 A N 3.462 126.268 122.820 -0.023 0.000 1.958 116 A HA -0.229 4.093 4.320 0.004 0.000 0.221 116 A C 2.213 179.671 177.584 -0.211 0.000 1.178 116 A CA 1.913 53.903 52.037 -0.079 0.000 0.642 116 A CB -0.813 18.197 19.000 0.017 0.000 0.816 116 A HN 0.872 nan 8.150 nan 0.000 0.453 117 K N -0.757 119.455 120.400 -0.312 0.000 2.439 117 K HA 0.254 4.577 4.320 0.004 0.000 0.197 117 K C 1.003 177.513 176.600 -0.151 0.000 1.041 117 K CA 1.060 57.173 56.287 -0.290 0.000 0.970 117 K CB -0.212 32.087 32.500 -0.335 0.000 0.773 117 K HN 0.286 nan 8.250 nan 0.000 0.479 118 A N 1.972 124.740 122.820 -0.087 0.000 2.708 118 A HA 0.278 4.600 4.320 0.004 0.000 0.293 118 A C -0.283 177.308 177.584 0.012 0.000 1.303 118 A CA -0.668 51.351 52.037 -0.030 0.000 0.949 118 A CB -0.397 18.602 19.000 -0.002 0.000 1.121 118 A HN 0.411 nan 8.150 nan 0.000 0.542 119 R N -1.591 118.901 120.500 -0.013 0.000 3.770 119 R HA -0.242 4.101 4.340 0.004 0.000 0.305 119 R C 1.090 177.463 176.300 0.122 0.000 1.184 119 R CA 0.689 56.804 56.100 0.025 0.000 0.823 119 R CB -2.441 27.894 30.300 0.058 0.000 1.285 119 R HN 1.718 nan 8.270 nan 0.000 0.499 120 G N 0.440 109.310 108.800 0.115 0.000 2.184 120 G HA2 -0.370 3.593 3.960 0.004 0.000 0.264 120 G HA3 -0.370 3.593 3.960 0.004 0.000 0.264 120 G C -0.106 174.989 174.900 0.324 0.000 0.975 120 G CA 0.392 45.640 45.100 0.247 0.000 0.642 120 G HN 0.584 nan 8.290 nan 0.000 0.536 121 D N 0.094 120.624 120.400 0.217 0.000 2.417 121 D HA 0.378 5.020 4.640 0.004 0.000 0.250 121 D C 1.590 177.985 176.300 0.159 0.000 1.166 121 D CA -0.164 53.946 54.000 0.183 0.000 0.881 121 D CB 0.283 41.153 40.800 0.116 0.000 1.164 121 D HN 0.153 nan 8.370 nan 0.000 0.467 122 L N 3.128 124.456 121.223 0.175 0.000 2.616 122 L HA 0.339 4.682 4.340 0.004 0.000 0.229 122 L C 1.507 178.466 176.870 0.149 0.000 1.110 122 L CA 0.144 55.060 54.840 0.127 0.000 0.884 122 L CB -0.718 41.389 42.059 0.080 0.000 1.115 122 L HN 0.752 nan 8.230 nan 0.000 0.481 123 G N 0.739 109.627 108.800 0.147 0.000 2.698 123 G HA2 -0.156 3.807 3.960 0.004 0.000 0.233 123 G HA3 -0.156 3.807 3.960 0.004 0.000 0.233 123 G C -0.208 174.799 174.900 0.177 0.000 1.352 123 G CA -0.378 44.797 45.100 0.124 0.000 0.879 123 G HN 0.418 nan 8.290 nan 0.000 0.567 124 A N -0.370 122.512 122.820 0.103 0.000 2.304 124 A HA 0.993 5.315 4.320 0.004 0.000 0.301 124 A C -0.150 177.518 177.584 0.139 0.000 1.132 124 A CA 0.659 52.695 52.037 -0.001 0.000 0.819 124 A CB 0.421 19.393 19.000 -0.046 0.000 1.094 124 A HN 2.141 nan 8.150 nan 0.000 0.492 125 F N -0.237 119.732 119.950 0.031 0.000 2.662 125 F HA 0.782 5.311 4.527 0.004 0.000 0.312 125 F C -0.006 175.908 175.800 0.191 0.000 1.113 125 F CA -0.511 57.541 58.000 0.087 0.000 0.951 125 F CB 1.089 40.142 39.000 0.087 0.000 1.344 125 F HN 0.644 nan 8.300 nan 0.000 0.462 126 S N 0.098 116.035 115.700 0.395 0.000 2.726 126 S HA 0.682 5.154 4.470 0.004 0.000 0.308 126 S C -0.566 174.269 174.600 0.392 0.000 1.115 126 S CA -1.255 57.174 58.200 0.383 0.000 0.965 126 S CB 1.593 64.901 63.200 0.180 0.000 1.145 126 S HN 0.820 nan 8.310 nan 0.000 0.532 127 R N -0.347 120.161 120.500 0.013 0.000 2.784 127 R HA 0.440 4.782 4.340 0.004 0.000 0.266 127 R C 1.288 177.597 176.300 0.015 0.000 1.044 127 R CA 0.902 56.934 56.100 -0.113 0.000 1.151 127 R CB -0.206 29.846 30.300 -0.415 0.000 1.037 127 R HN 1.312 nan 8.270 nan 0.000 0.478 128 G N 0.544 109.360 108.800 0.027 0.000 2.175 128 G HA2 -0.280 3.682 3.960 0.004 0.000 0.244 128 G HA3 -0.280 3.682 3.960 0.004 0.000 0.244 128 G C 0.591 175.519 174.900 0.047 0.000 0.982 128 G CA 0.372 45.488 45.100 0.027 0.000 0.641 128 G HN 0.643 nan 8.290 nan 0.000 0.527 129 Q N -1.212 118.638 119.800 0.084 0.000 2.511 129 Q HA 0.401 4.743 4.340 0.004 0.000 0.236 129 Q C 1.368 177.345 176.000 -0.037 0.000 0.893 129 Q CA 0.247 56.074 55.803 0.039 0.000 0.947 129 Q CB 0.311 29.099 28.738 0.084 0.000 1.110 129 Q HN 0.465 nan 8.270 nan 0.000 0.591 130 M N 1.031 120.607 119.600 -0.040 0.000 2.371 130 M HA 0.248 4.730 4.480 0.004 0.000 0.301 130 M C -0.061 176.212 176.300 -0.044 0.000 1.173 130 M CA -0.276 54.933 55.300 -0.152 0.000 1.020 130 M CB 0.648 33.117 32.600 -0.219 0.000 1.490 130 M HN 0.033 nan 8.290 nan 0.000 0.485 131 Q N 0.448 120.208 119.800 -0.067 0.000 2.386 131 Q HA -0.075 4.268 4.340 0.004 0.000 0.282 131 Q C 0.735 176.784 176.000 0.081 0.000 1.050 131 Q CA 0.369 56.180 55.803 0.013 0.000 0.918 131 Q CB 0.627 29.377 28.738 0.021 0.000 1.266 131 Q HN 0.406 nan 8.270 nan 0.000 0.423 132 K N 2.802 123.246 120.400 0.075 0.000 2.057 132 K HA -0.109 4.214 4.320 0.004 0.000 0.207 132 K C -1.084 175.575 176.600 0.099 0.000 1.049 132 K CA 1.437 57.773 56.287 0.082 0.000 0.931 132 K CB -0.791 31.742 32.500 0.055 0.000 0.714 132 K HN 0.411 nan 8.250 nan 0.000 0.440 133 P HA -0.111 nan 4.420 nan 0.000 0.217 133 P C 0.988 178.336 177.300 0.080 0.000 1.150 133 P CA 0.952 64.111 63.100 0.099 0.000 0.832 133 P CB -0.052 31.731 31.700 0.137 0.000 0.787 134 F N 0.989 120.903 119.950 -0.059 0.000 2.102 134 F HA -0.160 4.369 4.527 0.004 0.000 0.298 134 F C 2.395 178.195 175.800 0.001 0.000 1.105 134 F CA 1.603 59.524 58.000 -0.131 0.000 1.239 134 F CB -0.331 38.496 39.000 -0.289 0.000 0.991 134 F HN -0.109 nan 8.300 nan 0.000 0.474 135 E N 0.001 120.383 120.200 0.302 0.000 2.051 135 E HA -0.251 4.102 4.350 0.004 0.000 0.192 135 E C 1.793 178.583 176.600 0.316 0.000 0.991 135 E CA 1.753 58.396 56.400 0.405 0.000 0.799 135 E CB -0.242 29.649 29.700 0.317 0.000 0.748 135 E HN 0.375 nan 8.360 nan 0.000 0.449 136 D N 0.347 120.836 120.400 0.149 0.000 2.117 136 D HA -0.150 4.492 4.640 0.004 0.000 0.197 136 D C 1.856 178.172 176.300 0.028 0.000 0.987 136 D CA 1.461 55.512 54.000 0.085 0.000 0.829 136 D CB -0.409 40.406 40.800 0.026 0.000 0.961 136 D HN 0.322 nan 8.370 nan 0.000 0.460 137 A N 0.595 123.381 122.820 -0.058 0.000 1.877 137 A HA -0.173 4.150 4.320 0.004 0.000 0.216 137 A C 2.463 179.955 177.584 -0.153 0.000 1.186 137 A CA 2.002 53.949 52.037 -0.151 0.000 0.620 137 A CB -0.660 18.207 19.000 -0.220 0.000 0.822 137 A HN 0.168 nan 8.150 nan 0.000 0.443 138 S N -0.770 114.837 115.700 -0.154 0.000 2.359 138 S HA -0.141 4.332 4.470 0.004 0.000 0.224 138 S C 1.512 175.977 174.600 -0.225 0.000 1.035 138 S CA 1.644 59.740 58.200 -0.173 0.000 1.018 138 S CB -0.542 62.681 63.200 0.039 0.000 0.876 138 S HN 0.552 nan 8.310 nan 0.000 0.448 139 F N 1.162 121.075 119.950 -0.061 0.000 2.604 139 F HA 0.167 4.696 4.527 0.005 0.000 0.298 139 F C 2.165 177.918 175.800 -0.079 0.000 1.131 139 F CA 0.503 58.461 58.000 -0.070 0.000 1.457 139 F CB -0.194 38.784 39.000 -0.037 0.000 1.095 139 F HN 0.191 nan 8.300 nan 0.000 0.574 140 A N -0.412 122.423 122.820 0.025 0.000 2.147 140 A HA 0.234 4.556 4.320 0.004 0.000 0.211 140 A C 0.956 178.501 177.584 -0.064 0.000 1.160 140 A CA -0.070 51.939 52.037 -0.047 0.000 0.781 140 A CB -0.427 18.483 19.000 -0.151 0.000 0.842 140 A HN 0.154 nan 8.150 nan 0.000 0.475 141 L N 0.886 122.054 121.223 -0.090 0.000 2.439 141 L HA 0.218 4.561 4.340 0.004 0.000 0.269 141 L C 0.600 177.443 176.870 -0.045 0.000 1.179 141 L CA -0.363 54.435 54.840 -0.069 0.000 0.828 141 L CB 0.464 42.454 42.059 -0.115 0.000 1.106 141 L HN 0.282 nan 8.230 nan 0.000 0.467 142 R N 0.632 121.132 120.500 0.001 0.000 2.531 142 R HA 0.221 4.564 4.340 0.004 0.000 0.273 142 R C -0.223 176.046 176.300 -0.052 0.000 1.070 142 R CA -0.589 55.504 56.100 -0.012 0.000 1.112 142 R CB 0.559 30.871 30.300 0.020 0.000 1.049 142 R HN 0.529 nan 8.270 nan 0.000 0.508 143 T N 1.508 116.025 114.554 -0.063 0.000 2.905 143 T HA 0.100 4.453 4.350 0.004 0.000 0.299 143 T C 1.309 175.973 174.700 -0.061 0.000 1.024 143 T CA 1.420 63.475 62.100 -0.076 0.000 1.151 143 T CB 0.525 69.353 68.868 -0.068 0.000 0.987 143 T HN 0.889 nan 8.240 nan 0.000 0.535 144 G N 2.784 111.540 108.800 -0.074 0.000 2.241 144 G HA2 -0.236 3.727 3.960 0.004 0.000 0.244 144 G HA3 -0.236 3.727 3.960 0.004 0.000 0.244 144 G C 0.033 174.898 174.900 -0.058 0.000 0.998 144 G CA 0.267 45.329 45.100 -0.062 0.000 0.621 144 G HN 0.803 nan 8.290 nan 0.000 0.519 145 E N 0.292 120.461 120.200 -0.052 0.000 2.343 145 E HA 0.628 4.981 4.350 0.004 0.000 0.269 145 E C 0.203 176.766 176.600 -0.062 0.000 1.047 145 E CA -0.664 55.721 56.400 -0.025 0.000 0.874 145 E CB 0.493 30.203 29.700 0.016 0.000 1.033 145 E HN 0.365 nan 8.360 nan 0.000 0.409 146 M N 3.167 122.749 119.600 -0.031 0.000 2.436 146 M HA 0.252 4.734 4.480 0.004 0.000 0.331 146 M C -0.274 176.020 176.300 -0.011 0.000 1.135 146 M CA -0.525 54.749 55.300 -0.044 0.000 0.987 146 M CB 1.508 34.107 32.600 -0.001 0.000 1.687 146 M HN 0.641 nan 8.290 nan 0.000 0.445 147 S N 2.956 118.639 115.700 -0.029 0.000 2.634 147 S HA 0.670 5.142 4.470 0.004 0.000 0.261 147 S C 0.352 174.970 174.600 0.030 0.000 1.271 147 S CA -0.311 57.870 58.200 -0.032 0.000 0.985 147 S CB 0.944 64.104 63.200 -0.066 0.000 0.968 147 S HN 0.863 nan 8.310 nan 0.000 0.568 148 G N -0.153 108.664 108.800 0.029 0.000 2.574 148 G HA2 0.565 4.528 3.960 0.004 0.000 0.248 148 G HA3 0.565 4.528 3.960 0.004 0.000 0.248 148 G C -2.957 171.996 174.900 0.087 0.000 1.422 148 G CA -1.780 43.371 45.100 0.085 0.000 1.051 148 G HN 0.617 nan 8.290 nan 0.000 0.560 149 P HA 0.312 nan 4.420 nan 0.000 0.271 149 P C -0.706 176.631 177.300 0.062 0.000 1.220 149 P CA -0.120 62.997 63.100 0.029 0.000 0.768 149 P CB 1.281 32.982 31.700 0.002 0.000 0.848 150 V N 5.235 125.162 119.914 0.023 0.000 2.487 150 V HA 0.393 4.516 4.120 0.004 0.000 0.298 150 V C -0.323 175.866 176.094 0.159 0.000 1.028 150 V CA -0.423 61.965 62.300 0.148 0.000 0.860 150 V CB 0.975 32.843 31.823 0.075 0.000 0.991 150 V HN 0.311 nan 8.190 nan 0.000 0.427 151 F N 3.169 123.245 119.950 0.210 0.000 2.408 151 F HA 0.740 5.270 4.527 0.005 0.000 0.344 151 F C 0.778 176.726 175.800 0.247 0.000 1.112 151 F CA -0.255 57.890 58.000 0.241 0.000 1.096 151 F CB 2.007 41.106 39.000 0.164 0.000 1.129 151 F HN 0.624 nan 8.300 nan 0.000 0.486 152 T N -2.245 112.576 114.554 0.445 0.000 2.696 152 T HA 0.300 4.653 4.350 0.004 0.000 0.291 152 T C 0.193 175.058 174.700 0.274 0.000 1.095 152 T CA -0.797 61.501 62.100 0.329 0.000 1.026 152 T CB 1.449 70.516 68.868 0.331 0.000 1.390 152 T HN 0.287 nan 8.240 nan 0.000 0.513 153 D N 0.442 120.955 120.400 0.187 0.000 2.350 153 D HA 0.054 4.697 4.640 0.004 0.000 0.216 153 D C 1.979 178.327 176.300 0.080 0.000 0.968 153 D CA 0.772 54.851 54.000 0.131 0.000 0.894 153 D CB -0.203 40.651 40.800 0.089 0.000 0.909 153 D HN 0.455 nan 8.370 nan 0.000 0.520 154 S N -0.691 115.078 115.700 0.116 0.000 2.387 154 S HA 0.244 4.717 4.470 0.004 0.000 0.226 154 S C 1.284 175.836 174.600 -0.080 0.000 1.026 154 S CA 0.849 59.073 58.200 0.040 0.000 0.972 154 S CB 0.466 63.739 63.200 0.122 0.000 0.814 154 S HN 0.503 nan 8.310 nan 0.000 0.477 155 G N 0.184 108.966 108.800 -0.030 0.000 2.403 155 G HA2 0.205 4.167 3.960 0.004 0.000 0.223 155 G HA3 0.205 4.167 3.960 0.004 0.000 0.223 155 G C -1.723 173.151 174.900 -0.044 0.000 1.287 155 G CA -0.926 44.090 45.100 -0.141 0.000 0.982 155 G HN 0.182 nan 8.290 nan 0.000 0.471 156 I N 1.593 122.072 120.570 -0.153 0.000 2.441 156 I HA 0.499 4.672 4.170 0.004 0.000 0.295 156 I C -0.368 175.623 176.117 -0.210 0.000 0.994 156 I CA -0.852 60.311 61.300 -0.229 0.000 1.144 156 I CB 1.899 39.681 38.000 -0.363 0.000 1.314 156 I HN 0.416 nan 8.210 nan 0.000 0.445 157 H N 5.877 124.945 119.070 -0.003 0.000 2.622 157 H HA 0.578 5.137 4.556 0.005 0.000 0.363 157 H C -0.917 174.481 175.328 0.117 0.000 1.151 157 H CA -0.733 55.402 56.048 0.146 0.000 1.184 157 H CB 2.850 32.825 29.762 0.354 0.000 1.643 157 H HN 0.349 nan 8.280 nan 0.000 0.531 158 I N 3.399 124.161 120.570 0.320 0.000 2.378 158 I HA 0.255 4.427 4.170 0.004 0.000 0.291 158 I C -0.090 176.256 176.117 0.382 0.000 0.992 158 I CA -0.394 61.091 61.300 0.309 0.000 1.154 158 I CB 1.332 39.550 38.000 0.363 0.000 1.315 158 I HN 0.247 nan 8.210 nan 0.000 0.448 159 I N 6.758 127.431 120.570 0.172 0.000 2.404 159 I HA 0.368 4.541 4.170 0.004 0.000 0.293 159 I C -0.846 175.206 176.117 -0.109 0.000 0.992 159 I CA -0.834 60.490 61.300 0.040 0.000 1.149 159 I CB 1.934 39.791 38.000 -0.238 0.000 1.315 159 I HN 0.330 nan 8.210 nan 0.000 0.446 160 L N 7.004 128.065 121.223 -0.270 0.000 2.298 160 L HA 0.469 4.811 4.340 0.004 0.000 0.284 160 L C -0.132 176.589 176.870 -0.247 0.000 1.013 160 L CA -0.284 54.310 54.840 -0.410 0.000 0.824 160 L CB 1.193 42.688 42.059 -0.941 0.000 1.221 160 L HN 0.568 nan 8.230 nan 0.000 0.418 161 R N 2.432 122.817 120.500 -0.192 0.000 2.234 161 R HA 0.322 4.665 4.340 0.004 0.000 0.324 161 R C 0.397 176.606 176.300 -0.152 0.000 1.054 161 R CA 0.679 56.677 56.100 -0.170 0.000 0.912 161 R CB 0.845 31.035 30.300 -0.182 0.000 1.030 161 R HN 0.896 nan 8.270 nan 0.000 0.455 162 T N -0.183 114.290 114.554 -0.134 0.000 2.990 162 T HA 0.226 4.578 4.350 0.004 0.000 0.249 162 T C 0.209 174.852 174.700 -0.096 0.000 1.039 162 T CA 0.005 62.044 62.100 -0.103 0.000 1.036 162 T CB 0.348 69.172 68.868 -0.073 0.000 0.994 162 T HN 0.646 nan 8.240 nan 0.000 0.489 163 E N 0.000 120.125 120.200 -0.125 0.000 2.725 163 E HA 0.000 4.353 4.350 0.004 0.000 0.291 163 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 163 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440