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 1vmf_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMKTFHLT TQSRDEMVDI TSQIETWIRE TGVTNGVAIV SSLHTTAGIT DATA SEQUENCE VNENADPDVK RDMIMRLDEV YPWHHENDRH MEGNTAAHLK TSTVGHAQTL DATA SEQUENCE IISEGRLVLG TWQGVYFCEF DGPRTNRKFV VKLLTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 174.995 175.328 -0.555 0.000 0.993 -2 H CA 0.000 55.798 56.048 -0.416 0.000 1.023 -2 H CB 0.000 29.542 29.762 -0.367 0.000 1.292 -1 H N 1.608 120.244 119.070 -0.724 0.000 2.524 -1 H HA 0.067 4.623 4.556 0.001 0.000 0.282 -1 H C 0.415 175.698 175.328 -0.074 0.000 1.016 -1 H CA 1.297 57.124 56.048 -0.367 0.000 1.270 -1 H CB -0.200 29.388 29.762 -0.289 0.000 1.394 -1 H HN 0.644 nan 8.280 nan 0.000 0.568 0 H N -1.503 117.748 119.070 0.301 0.000 2.820 0 H HA -0.197 4.360 4.556 0.001 0.000 0.295 0 H C -0.245 175.588 175.328 0.842 0.000 1.187 0 H CA 1.117 57.516 56.048 0.586 0.000 1.144 0 H CB -2.096 27.817 29.762 0.253 0.000 1.354 0 H HN 0.598 nan 8.280 nan 0.000 0.395 1 M N 0.482 120.668 119.600 0.976 0.000 2.227 1 M HA 0.411 4.891 4.480 0.001 0.000 0.335 1 M C -0.323 176.053 176.300 0.126 0.000 1.053 1 M CA -0.476 55.117 55.300 0.489 0.000 0.973 1 M CB 1.601 34.286 32.600 0.142 0.000 1.623 1 M HN 0.227 nan 8.290 nan 0.000 0.434 2 K N 2.748 122.936 120.400 -0.354 0.000 2.422 2 K HA 0.566 4.886 4.320 0.001 0.000 0.251 2 K C -1.538 174.701 176.600 -0.602 0.000 0.933 2 K CA -0.528 55.254 56.287 -0.841 0.000 0.798 2 K CB 2.303 33.664 32.500 -1.899 0.000 1.238 2 K HN 0.678 nan 8.250 nan 0.000 0.428 3 T N 3.330 117.503 114.554 -0.636 0.000 2.824 3 T HA 0.520 4.871 4.350 0.001 0.000 0.280 3 T C -1.031 173.191 174.700 -0.798 0.000 0.995 3 T CA -0.341 61.462 62.100 -0.495 0.000 1.009 3 T CB 0.307 68.996 68.868 -0.299 0.000 0.955 3 T HN 0.293 nan 8.240 nan 0.000 0.452 4 F N 1.366 120.941 119.950 -0.625 0.000 2.522 4 F HA 0.397 4.925 4.527 0.001 0.000 0.324 4 F C 0.523 176.052 175.800 -0.452 0.000 1.077 4 F CA -1.027 56.584 58.000 -0.648 0.000 0.944 4 F CB 1.499 39.811 39.000 -1.148 0.000 1.175 4 F HN 0.553 nan 8.300 nan 0.000 0.468 5 H N 3.837 122.810 119.070 -0.161 0.000 2.457 5 H HA 0.710 5.267 4.556 0.001 0.000 0.335 5 H C -1.609 173.673 175.328 -0.077 0.000 1.115 5 H CA -0.645 55.338 56.048 -0.109 0.000 1.219 5 H CB 1.232 30.942 29.762 -0.086 0.000 1.471 5 H HN 0.592 nan 8.280 nan 0.000 0.491 6 L N 3.588 124.550 121.223 -0.434 0.000 2.388 6 L HA 0.301 4.642 4.340 0.001 0.000 0.264 6 L C -0.290 176.273 176.870 -0.512 0.000 0.998 6 L CA -0.802 53.746 54.840 -0.486 0.000 0.817 6 L CB 2.517 44.324 42.059 -0.419 0.000 1.338 6 L HN 0.621 nan 8.230 nan 0.000 0.414 7 T N 0.549 114.870 114.554 -0.388 0.000 2.771 7 T HA 0.484 4.834 4.350 0.001 0.000 0.281 7 T C -0.026 174.603 174.700 -0.118 0.000 0.982 7 T CA -0.522 61.462 62.100 -0.193 0.000 0.978 7 T CB 1.390 70.178 68.868 -0.132 0.000 0.930 7 T HN 0.699 nan 8.240 nan 0.000 0.447 8 T N 1.528 116.043 114.554 -0.066 0.000 2.925 8 T HA 0.442 4.793 4.350 0.001 0.000 0.285 8 T C 0.463 175.150 174.700 -0.023 0.000 1.021 8 T CA -0.885 61.196 62.100 -0.032 0.000 1.042 8 T CB 1.672 70.545 68.868 0.007 0.000 1.037 8 T HN 0.308 nan 8.240 nan 0.000 0.481 9 Q N 0.480 120.268 119.800 -0.020 0.000 2.189 9 Q HA 0.271 4.611 4.340 0.001 0.000 0.223 9 Q C 0.422 176.408 176.000 -0.024 0.000 0.828 9 Q CA -0.014 55.777 55.803 -0.020 0.000 0.967 9 Q CB 0.886 29.613 28.738 -0.019 0.000 1.139 9 Q HN 0.921 nan 8.270 nan 0.000 0.497 10 S N -1.843 113.840 115.700 -0.028 0.000 2.671 10 S HA 0.481 4.952 4.470 0.001 0.000 0.277 10 S C 0.464 175.032 174.600 -0.054 0.000 1.165 10 S CA -0.853 57.321 58.200 -0.043 0.000 0.822 10 S CB 2.424 65.599 63.200 -0.042 0.000 1.150 10 S HN 0.031 nan 8.310 nan 0.000 0.479 11 R N 0.289 120.735 120.500 -0.091 0.000 2.080 11 R HA -0.056 4.285 4.340 0.001 0.000 0.236 11 R C -0.558 175.711 176.300 -0.052 0.000 1.137 11 R CA 1.799 57.826 56.100 -0.122 0.000 0.943 11 R CB -0.331 29.805 30.300 -0.274 0.000 0.846 11 R HN 0.718 nan 8.270 nan 0.000 0.431 12 D N 0.210 120.586 120.400 -0.041 0.000 2.308 12 D HA 0.201 4.842 4.640 0.001 0.000 0.242 12 D C -1.170 175.101 176.300 -0.049 0.000 1.059 12 D CA -0.076 53.917 54.000 -0.011 0.000 0.830 12 D CB 1.904 42.733 40.800 0.048 0.000 1.161 12 D HN 0.190 nan 8.370 nan 0.000 0.494 13 E N 2.340 122.480 120.200 -0.099 0.000 2.343 13 E HA 0.260 4.610 4.350 0.001 0.000 0.286 13 E C -1.358 175.187 176.600 -0.092 0.000 0.915 13 E CA -0.501 55.860 56.400 -0.064 0.000 0.784 13 E CB 1.712 31.401 29.700 -0.019 0.000 1.251 13 E HN 0.288 nan 8.360 nan 0.000 0.407 14 M N 3.917 123.483 119.600 -0.057 0.000 2.072 14 M HA 0.354 4.834 4.480 0.001 0.000 0.331 14 M C -1.078 175.328 176.300 0.178 0.000 1.004 14 M CA -0.838 54.453 55.300 -0.015 0.000 0.952 14 M CB 1.602 34.085 32.600 -0.195 0.000 1.511 14 M HN 0.179 nan 8.290 nan 0.000 0.422 15 V N 2.375 122.438 119.914 0.248 0.000 2.370 15 V HA 0.204 4.325 4.120 0.001 0.000 0.283 15 V C -0.053 176.113 176.094 0.120 0.000 1.023 15 V CA -0.808 61.601 62.300 0.183 0.000 0.857 15 V CB 1.551 33.435 31.823 0.101 0.000 0.985 15 V HN 0.659 nan 8.190 nan 0.000 0.443 16 D N 4.800 125.188 120.400 -0.020 0.000 2.358 16 D HA 0.159 4.800 4.640 0.001 0.000 0.258 16 D C 0.752 176.891 176.300 -0.267 0.000 1.223 16 D CA -0.038 53.715 54.000 -0.410 0.000 0.886 16 D CB 1.098 41.687 40.800 -0.352 0.000 1.120 16 D HN 0.648 nan 8.370 nan 0.000 0.482 17 I N 0.538 120.905 120.570 -0.338 0.000 3.974 17 I HA 0.101 4.272 4.170 0.001 0.000 0.334 17 I C 1.204 177.169 176.117 -0.253 0.000 1.437 17 I CA -0.511 60.614 61.300 -0.291 0.000 1.113 17 I CB 0.284 37.969 38.000 -0.525 0.000 1.063 17 I HN 0.031 nan 8.210 nan 0.000 0.400 18 T N 1.425 115.832 114.554 -0.244 0.000 2.699 18 T HA -0.211 4.140 4.350 0.001 0.000 0.268 18 T C 2.154 176.788 174.700 -0.109 0.000 1.036 18 T CA 2.334 64.332 62.100 -0.169 0.000 1.147 18 T CB -0.345 68.425 68.868 -0.163 0.000 0.862 18 T HN 0.718 nan 8.240 nan 0.000 0.446 19 S N 1.778 117.419 115.700 -0.099 0.000 2.383 19 S HA -0.191 4.279 4.470 0.001 0.000 0.227 19 S C 2.089 176.664 174.600 -0.043 0.000 1.026 19 S CA 0.995 59.163 58.200 -0.052 0.000 0.981 19 S CB -0.534 62.644 63.200 -0.037 0.000 0.818 19 S HN 0.391 nan 8.310 nan 0.000 0.472 20 Q N 1.315 121.048 119.800 -0.111 0.000 2.096 20 Q HA 0.066 4.406 4.340 0.001 0.000 0.204 20 Q C 2.169 178.074 176.000 -0.159 0.000 0.982 20 Q CA 1.995 57.653 55.803 -0.242 0.000 0.850 20 Q CB -0.627 27.717 28.738 -0.658 0.000 0.901 20 Q HN 0.681 nan 8.270 nan 0.000 0.422 21 I N 0.342 120.852 120.570 -0.101 0.000 2.202 21 I HA -0.250 3.920 4.170 0.001 0.000 0.242 21 I C 2.090 178.285 176.117 0.130 0.000 1.091 21 I CA 1.205 62.543 61.300 0.063 0.000 1.368 21 I CB -0.311 37.707 38.000 0.029 0.000 1.058 21 I HN 0.235 nan 8.210 nan 0.000 0.410 22 E N 0.386 120.618 120.200 0.053 0.000 2.110 22 E HA -0.173 4.177 4.350 0.001 0.000 0.193 22 E C 2.197 178.842 176.600 0.074 0.000 0.988 22 E CA 1.821 58.247 56.400 0.044 0.000 0.804 22 E CB -0.227 29.476 29.700 0.005 0.000 0.745 22 E HN 0.493 nan 8.360 nan 0.000 0.458 23 T N 0.980 115.600 114.554 0.110 0.000 2.746 23 T HA -0.183 4.167 4.350 0.001 0.000 0.267 23 T C 1.296 176.144 174.700 0.248 0.000 1.039 23 T CA 0.994 63.183 62.100 0.149 0.000 1.142 23 T CB -0.364 68.601 68.868 0.160 0.000 0.866 23 T HN 0.445 nan 8.240 nan 0.000 0.444 24 W N 1.565 122.944 121.300 0.131 0.000 2.381 24 W HA -0.092 4.568 4.660 0.001 0.000 0.301 24 W C 1.781 178.347 176.519 0.079 0.000 1.205 24 W CA 0.632 58.075 57.345 0.164 0.000 1.285 24 W CB -0.321 29.327 29.460 0.312 0.000 1.133 24 W HN 0.216 nan 8.180 nan 0.000 0.521 25 I N 0.762 121.320 120.570 -0.019 0.000 2.163 25 I HA -0.380 3.790 4.170 0.001 0.000 0.243 25 I C 2.756 178.743 176.117 -0.216 0.000 1.085 25 I CA 1.875 63.057 61.300 -0.196 0.000 1.347 25 I CB -0.757 37.199 38.000 -0.073 0.000 1.044 25 I HN -0.040 nan 8.210 nan 0.000 0.408 26 R N 1.011 121.449 120.500 -0.103 0.000 2.081 26 R HA -0.245 4.096 4.340 0.001 0.000 0.235 26 R C 2.265 178.486 176.300 -0.131 0.000 1.131 26 R CA 1.973 58.018 56.100 -0.092 0.000 0.960 26 R CB -0.236 30.045 30.300 -0.032 0.000 0.856 26 R HN 0.379 nan 8.270 nan 0.000 0.436 27 E N -0.392 119.732 120.200 -0.128 0.000 2.110 27 E HA -0.170 4.180 4.350 0.001 0.000 0.193 27 E C 1.552 177.966 176.600 -0.310 0.000 0.988 27 E CA 1.828 58.141 56.400 -0.144 0.000 0.804 27 E CB 0.025 29.725 29.700 0.000 0.000 0.745 27 E HN 0.567 nan 8.360 nan 0.000 0.458 28 T N -3.343 110.878 114.554 -0.554 0.000 3.055 28 T HA 0.108 4.459 4.350 0.001 0.000 0.265 28 T C 1.601 176.077 174.700 -0.373 0.000 1.111 28 T CA 0.806 62.550 62.100 -0.593 0.000 1.118 28 T CB 0.026 68.332 68.868 -0.936 0.000 0.909 28 T HN 0.358 nan 8.240 nan 0.000 0.501 29 G N 0.771 109.396 108.800 -0.291 0.000 2.162 29 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 29 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 29 G C 0.147 174.925 174.900 -0.203 0.000 0.976 29 G CA 0.069 45.052 45.100 -0.195 0.000 0.655 29 G HN 0.731 nan 8.290 nan 0.000 0.533 30 V N 1.565 121.298 119.914 -0.302 0.000 2.585 30 V HA 0.350 4.470 4.120 0.001 0.000 0.296 30 V C 1.874 177.876 176.094 -0.154 0.000 1.035 30 V CA 1.400 63.548 62.300 -0.253 0.000 1.084 30 V CB 1.108 32.724 31.823 -0.345 0.000 0.953 30 V HN 0.730 nan 8.190 nan 0.000 0.483 31 T N 1.079 115.572 114.554 -0.102 0.000 3.042 31 T HA 0.182 4.533 4.350 0.001 0.000 0.245 31 T C 0.593 175.262 174.700 -0.053 0.000 1.029 31 T CA -0.041 62.017 62.100 -0.071 0.000 1.120 31 T CB 0.281 69.117 68.868 -0.053 0.000 0.917 31 T HN 0.560 nan 8.240 nan 0.000 0.467 32 N N 0.684 119.357 118.700 -0.045 0.000 2.287 32 N HA 0.605 5.346 4.740 0.001 0.000 0.289 32 N C -0.261 175.237 175.510 -0.020 0.000 1.066 32 N CA -0.073 52.960 53.050 -0.027 0.000 0.841 32 N CB 2.437 40.913 38.487 -0.018 0.000 1.599 32 N HN 0.579 nan 8.380 nan 0.000 0.476 33 G N -0.282 108.512 108.800 -0.009 0.000 2.491 33 G HA2 0.266 4.226 3.960 0.001 0.000 0.183 33 G HA3 0.266 4.226 3.960 0.001 0.000 0.183 33 G C -1.703 173.204 174.900 0.013 0.000 1.221 33 G CA 0.054 45.157 45.100 0.006 0.000 0.996 33 G HN 0.783 nan 8.290 nan 0.000 0.474 34 V N -2.742 117.189 119.914 0.028 0.000 3.049 34 V HA 0.983 5.104 4.120 0.001 0.000 0.309 34 V C -0.223 175.907 176.094 0.060 0.000 1.148 34 V CA -0.238 62.085 62.300 0.038 0.000 0.990 34 V CB 1.404 33.252 31.823 0.042 0.000 1.039 34 V HN 2.527 nan 8.190 nan 0.000 0.430 35 A N 3.611 126.471 122.820 0.068 0.000 2.330 35 A HA 0.906 5.227 4.320 0.001 0.000 0.313 35 A C -0.951 176.693 177.584 0.099 0.000 1.124 35 A CA -0.530 51.571 52.037 0.106 0.000 0.774 35 A CB 0.878 19.944 19.000 0.110 0.000 1.198 35 A HN 0.908 nan 8.150 nan 0.000 0.465 36 I N 2.489 123.133 120.570 0.122 0.000 2.321 36 I HA 0.368 4.538 4.170 0.001 0.000 0.291 36 I C -0.313 175.882 176.117 0.131 0.000 0.998 36 I CA -0.196 61.164 61.300 0.101 0.000 1.227 36 I CB 1.780 39.837 38.000 0.096 0.000 1.368 36 I HN 0.292 nan 8.210 nan 0.000 0.466 37 V N 5.191 125.163 119.914 0.098 0.000 2.357 37 V HA 0.540 4.660 4.120 0.001 0.000 0.284 37 V C -0.099 176.052 176.094 0.096 0.000 1.018 37 V CA -0.355 62.027 62.300 0.135 0.000 0.841 37 V CB 1.377 33.242 31.823 0.070 0.000 0.991 37 V HN 0.742 nan 8.190 nan 0.000 0.437 38 S N 3.221 119.030 115.700 0.181 0.000 2.594 38 S HA 0.497 4.967 4.470 0.001 0.000 0.296 38 S C -0.236 174.520 174.600 0.259 0.000 1.124 38 S CA -0.369 57.913 58.200 0.137 0.000 1.011 38 S CB 1.706 64.988 63.200 0.138 0.000 1.016 38 S HN 0.833 nan 8.310 nan 0.000 0.485 39 S N 3.949 119.795 115.700 0.242 0.000 2.564 39 S HA 0.334 4.804 4.470 0.001 0.000 0.278 39 S C 0.828 175.547 174.600 0.198 0.000 1.333 39 S CA -0.517 57.878 58.200 0.326 0.000 1.048 39 S CB 0.104 63.443 63.200 0.231 0.000 0.900 39 S HN 0.754 nan 8.310 nan 0.000 0.505 40 L N 4.898 126.130 121.223 0.015 0.000 2.629 40 L HA 0.267 4.608 4.340 0.001 0.000 0.230 40 L C 0.200 176.788 176.870 -0.471 0.000 1.151 40 L CA -0.020 54.671 54.840 -0.248 0.000 0.924 40 L CB -0.389 41.486 42.059 -0.307 0.000 1.137 40 L HN 0.631 nan 8.230 nan 0.000 0.457 41 H N -1.383 117.790 119.070 0.172 0.000 2.747 41 H HA 0.229 4.785 4.556 0.001 0.000 0.371 41 H C 0.708 176.092 175.328 0.093 0.000 1.161 41 H CA -0.211 55.915 56.048 0.130 0.000 1.167 41 H CB 1.890 31.746 29.762 0.156 0.000 1.732 41 H HN -0.084 nan 8.280 nan 0.000 0.544 42 T N -2.600 112.068 114.554 0.188 0.000 3.100 42 T HA -0.050 4.301 4.350 0.001 0.000 0.253 42 T C 1.136 175.826 174.700 -0.016 0.000 1.118 42 T CA 0.811 62.984 62.100 0.121 0.000 1.058 42 T CB -0.278 68.712 68.868 0.203 0.000 0.953 42 T HN 0.655 nan 8.240 nan 0.000 0.515 43 T N -1.595 112.952 114.554 -0.010 0.000 3.170 43 T HA 0.718 5.068 4.350 0.001 0.000 0.288 43 T C 0.156 174.918 174.700 0.103 0.000 0.992 43 T CA -0.120 61.940 62.100 -0.068 0.000 0.909 43 T CB 0.313 69.089 68.868 -0.153 0.000 1.133 43 T HN 0.520 nan 8.240 nan 0.000 0.530 44 A N 0.014 122.888 122.820 0.089 0.000 2.422 44 A HA 0.920 5.240 4.320 0.001 0.000 0.302 44 A C 0.096 177.584 177.584 -0.160 0.000 1.041 44 A CA -0.495 51.459 52.037 -0.138 0.000 0.708 44 A CB 1.518 20.328 19.000 -0.317 0.000 1.257 44 A HN 0.523 nan 8.150 nan 0.000 0.414 45 G N 0.302 108.958 108.800 -0.240 0.000 3.175 45 G HA2 0.688 4.648 3.960 0.001 0.000 0.255 45 G HA3 0.688 4.648 3.960 0.001 0.000 0.255 45 G C -1.007 173.728 174.900 -0.275 0.000 1.352 45 G CA -0.643 44.386 45.100 -0.119 0.000 1.037 45 G HN 0.586 nan 8.290 nan 0.000 0.556 46 I N 0.123 120.625 120.570 -0.113 0.000 2.533 46 I HA 0.546 4.716 4.170 0.001 0.000 0.290 46 I C -0.346 175.757 176.117 -0.024 0.000 1.056 46 I CA -0.361 60.881 61.300 -0.097 0.000 1.057 46 I CB 1.368 39.316 38.000 -0.086 0.000 1.240 46 I HN 0.514 nan 8.210 nan 0.000 0.423 47 T N 4.516 119.080 114.554 0.017 0.000 2.864 47 T HA 0.705 5.055 4.350 0.001 0.000 0.299 47 T C -1.462 173.300 174.700 0.103 0.000 1.166 47 T CA -0.302 61.834 62.100 0.060 0.000 1.007 47 T CB 2.141 71.055 68.868 0.077 0.000 1.219 47 T HN 0.226 nan 8.240 nan 0.000 0.506 48 V N 4.231 124.205 119.914 0.100 0.000 2.448 48 V HA 0.681 4.802 4.120 0.001 0.000 0.295 48 V C 0.058 176.244 176.094 0.154 0.000 1.025 48 V CA -0.623 61.753 62.300 0.127 0.000 0.859 48 V CB 1.563 33.428 31.823 0.069 0.000 0.988 48 V HN 0.858 nan 8.190 nan 0.000 0.431 49 N N 1.690 120.535 118.700 0.243 0.000 3.449 49 N HA 0.190 4.930 4.740 0.001 0.000 0.312 49 N C -1.101 174.555 175.510 0.242 0.000 1.582 49 N CA -0.677 52.474 53.050 0.168 0.000 0.850 49 N CB 1.685 40.203 38.487 0.051 0.000 1.822 49 N HN 0.613 nan 8.380 nan 0.000 0.577 50 E N 1.270 121.561 120.200 0.151 0.000 2.417 50 E HA -0.037 4.314 4.350 0.001 0.000 0.261 50 E C -0.045 176.712 176.600 0.262 0.000 1.000 50 E CA 0.226 56.732 56.400 0.176 0.000 0.919 50 E CB 0.182 29.910 29.700 0.046 0.000 0.955 50 E HN 0.496 nan 8.360 nan 0.000 0.455 51 N N 3.387 122.279 118.700 0.320 0.000 2.238 51 N HA 0.115 4.855 4.740 0.001 0.000 0.222 51 N C 0.124 175.792 175.510 0.263 0.000 1.133 51 N CA 0.286 53.531 53.050 0.325 0.000 0.854 51 N CB 0.893 39.508 38.487 0.215 0.000 1.041 51 N HN 0.265 nan 8.380 nan 0.000 0.510 52 A N -0.522 122.429 122.820 0.217 0.000 1.933 52 A HA 0.172 4.492 4.320 0.001 0.000 0.198 52 A C -0.008 177.611 177.584 0.057 0.000 1.617 52 A CA 0.067 52.202 52.037 0.163 0.000 1.039 52 A CB 0.126 19.255 19.000 0.215 0.000 1.066 52 A HN 0.223 nan 8.150 nan 0.000 0.484 53 D N 0.758 121.154 120.400 -0.008 0.000 2.359 53 D HA 0.364 5.004 4.640 0.001 0.000 0.230 53 D C -1.826 174.462 176.300 -0.021 0.000 1.118 53 D CA -2.093 51.884 54.000 -0.039 0.000 0.844 53 D CB 1.608 42.351 40.800 -0.095 0.000 1.059 53 D HN 0.026 nan 8.370 nan 0.000 0.493 54 P HA -0.074 nan 4.420 nan 0.000 0.225 54 P C 0.526 177.804 177.300 -0.036 0.000 1.148 54 P CA 0.561 63.654 63.100 -0.011 0.000 0.779 54 P CB 0.502 32.203 31.700 0.001 0.000 0.780 55 D N -0.610 119.767 120.400 -0.039 0.000 2.264 55 D HA -0.071 4.569 4.640 0.001 0.000 0.208 55 D C 1.981 178.248 176.300 -0.055 0.000 0.966 55 D CA 0.609 54.583 54.000 -0.044 0.000 0.864 55 D CB -0.356 40.419 40.800 -0.042 0.000 0.933 55 D HN 0.038 nan 8.370 nan 0.000 0.499 56 V N 1.123 120.996 119.914 -0.068 0.000 2.307 56 V HA -0.234 3.887 4.120 0.001 0.000 0.245 56 V C 2.348 178.383 176.094 -0.098 0.000 1.045 56 V CA 1.520 63.773 62.300 -0.078 0.000 1.024 56 V CB -0.282 31.493 31.823 -0.081 0.000 0.651 56 V HN 0.163 nan 8.190 nan 0.000 0.449 57 K N -0.217 120.103 120.400 -0.134 0.000 2.057 57 K HA -0.183 4.137 4.320 0.001 0.000 0.206 57 K C 2.392 178.937 176.600 -0.092 0.000 1.050 57 K CA 1.423 57.606 56.287 -0.173 0.000 0.935 57 K CB -0.252 32.111 32.500 -0.229 0.000 0.715 57 K HN 0.289 nan 8.250 nan 0.000 0.439 58 R N 1.240 121.702 120.500 -0.064 0.000 2.091 58 R HA -0.177 4.164 4.340 0.001 0.000 0.238 58 R C 1.368 177.652 176.300 -0.026 0.000 1.136 58 R CA 2.046 58.124 56.100 -0.037 0.000 0.959 58 R CB -0.038 30.244 30.300 -0.030 0.000 0.856 58 R HN 0.113 nan 8.270 nan 0.000 0.437 59 D N -0.054 120.327 120.400 -0.032 0.000 2.149 59 D HA -0.119 4.521 4.640 0.001 0.000 0.201 59 D C 1.931 178.223 176.300 -0.013 0.000 0.972 59 D CA 1.222 55.209 54.000 -0.023 0.000 0.835 59 D CB -0.076 40.706 40.800 -0.030 0.000 0.966 59 D HN 0.298 nan 8.370 nan 0.000 0.476 60 M N -0.094 119.494 119.600 -0.021 0.000 2.086 60 M HA -0.120 4.361 4.480 0.001 0.000 0.261 60 M C 2.194 178.521 176.300 0.046 0.000 1.067 60 M CA 1.160 56.461 55.300 0.003 0.000 1.116 60 M CB -0.183 32.405 32.600 -0.019 0.000 1.348 60 M HN -0.006 nan 8.290 nan 0.000 0.407 61 I N -0.299 120.299 120.570 0.047 0.000 2.226 61 I HA -0.313 3.858 4.170 0.001 0.000 0.245 61 I C 2.720 178.881 176.117 0.073 0.000 1.100 61 I CA 0.996 62.352 61.300 0.094 0.000 1.374 61 I CB -0.354 37.681 38.000 0.059 0.000 1.057 61 I HN 0.417 nan 8.210 nan 0.000 0.413 62 M N 0.549 120.170 119.600 0.036 0.000 2.086 62 M HA -0.181 4.299 4.480 0.001 0.000 0.261 62 M C 2.425 178.740 176.300 0.026 0.000 1.067 62 M CA 1.825 57.141 55.300 0.027 0.000 1.116 62 M CB -0.604 32.002 32.600 0.009 0.000 1.348 62 M HN 0.123 nan 8.290 nan 0.000 0.407 63 R N 0.509 121.018 120.500 0.016 0.000 2.081 63 R HA -0.045 4.295 4.340 0.001 0.000 0.235 63 R C 2.297 178.597 176.300 0.000 0.000 1.131 63 R CA 1.183 57.282 56.100 -0.000 0.000 0.960 63 R CB -1.347 28.947 30.300 -0.010 0.000 0.856 63 R HN 0.471 nan 8.270 nan 0.000 0.436 64 L N 0.638 121.881 121.223 0.033 0.000 2.131 64 L HA -0.191 4.149 4.340 0.001 0.000 0.210 64 L C 2.073 178.993 176.870 0.084 0.000 1.092 64 L CA 1.540 56.412 54.840 0.053 0.000 0.759 64 L CB -0.456 41.653 42.059 0.083 0.000 0.903 64 L HN 0.157 nan 8.230 nan 0.000 0.435 65 D N -0.148 120.308 120.400 0.093 0.000 2.219 65 D HA -0.189 4.451 4.640 0.001 0.000 0.205 65 D C 2.018 178.370 176.300 0.087 0.000 0.970 65 D CA 1.051 55.122 54.000 0.118 0.000 0.851 65 D CB 0.229 41.091 40.800 0.102 0.000 0.943 65 D HN 0.314 nan 8.370 nan 0.000 0.488 66 E N -0.489 119.732 120.200 0.034 0.000 2.122 66 E HA -0.061 4.290 4.350 0.001 0.000 0.190 66 E C 2.297 178.870 176.600 -0.045 0.000 0.977 66 E CA 0.439 56.843 56.400 0.006 0.000 0.820 66 E CB 0.284 29.978 29.700 -0.009 0.000 0.770 66 E HN 0.205 nan 8.360 nan 0.000 0.462 67 V N 0.535 120.373 119.914 -0.127 0.000 2.358 67 V HA -0.204 3.917 4.120 0.001 0.000 0.246 67 V C 0.515 176.358 176.094 -0.418 0.000 1.047 67 V CA 1.434 63.530 62.300 -0.341 0.000 1.035 67 V CB -0.327 31.173 31.823 -0.539 0.000 0.658 67 V HN 0.212 nan 8.190 nan 0.000 0.452 68 Y N -0.048 120.257 120.300 0.009 0.000 2.863 68 Y HA 0.482 5.032 4.550 0.001 0.000 0.348 68 Y C -2.494 173.443 175.900 0.060 0.000 1.028 68 Y CA -3.827 54.279 58.100 0.010 0.000 1.213 68 Y CB -0.051 38.379 38.460 -0.050 0.000 1.120 68 Y HN 0.198 nan 8.280 nan 0.000 0.598 69 P HA -0.119 nan 4.420 nan 0.000 0.267 69 P C 0.984 178.414 177.300 0.216 0.000 1.200 69 P CA -0.013 63.208 63.100 0.202 0.000 0.772 69 P CB 0.999 32.795 31.700 0.161 0.000 0.855 70 W N 2.955 124.259 121.300 0.008 0.000 2.378 70 W HA -0.101 4.559 4.660 0.001 0.000 0.313 70 W C 0.128 176.537 176.519 -0.183 0.000 1.197 70 W CA 1.417 58.687 57.345 -0.125 0.000 1.304 70 W CB -0.192 29.119 29.460 -0.249 0.000 1.148 70 W HN 0.381 nan 8.180 nan 0.000 0.494 71 H N -0.206 119.010 119.070 0.244 0.000 2.527 71 H HA 0.214 4.770 4.556 0.001 0.000 0.321 71 H C -0.694 174.703 175.328 0.115 0.000 1.087 71 H CA 0.451 56.579 56.048 0.132 0.000 1.337 71 H CB 0.918 30.772 29.762 0.153 0.000 1.440 71 H HN -0.009 nan 8.280 nan 0.000 0.490 72 H N 1.520 120.654 119.070 0.106 0.000 2.877 72 H HA 0.146 4.702 4.556 0.001 0.000 0.347 72 H C 0.683 176.041 175.328 0.049 0.000 1.042 72 H CA 0.196 56.281 56.048 0.062 0.000 1.276 72 H CB 1.137 30.913 29.762 0.024 0.000 1.681 72 H HN 0.898 nan 8.280 nan 0.000 0.521 73 E N 3.127 123.383 120.200 0.093 0.000 2.204 73 E HA -0.169 4.182 4.350 0.001 0.000 0.195 73 E C 0.824 177.539 176.600 0.191 0.000 0.990 73 E CA 1.517 57.982 56.400 0.108 0.000 0.821 73 E CB -0.211 29.495 29.700 0.011 0.000 0.750 73 E HN 0.594 nan 8.360 nan 0.000 0.477 74 N N 0.906 119.847 118.700 0.401 0.000 2.353 74 N HA 0.028 4.769 4.740 0.001 0.000 0.185 74 N C -0.458 175.089 175.510 0.062 0.000 1.098 74 N CA 0.173 53.336 53.050 0.188 0.000 0.872 74 N CB 0.256 38.836 38.487 0.155 0.000 0.970 74 N HN 0.343 nan 8.380 nan 0.000 0.467 75 D N 0.359 120.801 120.400 0.071 0.000 2.424 75 D HA 0.082 4.723 4.640 0.001 0.000 0.244 75 D C 1.146 177.456 176.300 0.017 0.000 1.134 75 D CA 0.283 54.282 54.000 -0.001 0.000 0.881 75 D CB 1.132 41.933 40.800 0.002 0.000 1.191 75 D HN 0.080 nan 8.370 nan 0.000 0.445 76 R N 0.578 121.082 120.500 0.007 0.000 2.282 76 R HA -0.006 4.334 4.340 0.001 0.000 0.195 76 R C 0.259 176.587 176.300 0.046 0.000 0.909 76 R CA -0.249 55.862 56.100 0.018 0.000 1.039 76 R CB 0.114 30.417 30.300 0.005 0.000 1.015 76 R HN 0.416 nan 8.270 nan 0.000 0.513 77 H N 1.094 120.122 119.070 -0.070 0.000 3.015 77 H HA 0.059 4.615 4.556 0.001 0.000 0.268 77 H C 1.064 176.365 175.328 -0.046 0.000 1.113 77 H CA -0.095 55.908 56.048 -0.075 0.000 1.479 77 H CB 0.645 30.334 29.762 -0.121 0.000 1.493 77 H HN -0.155 nan 8.280 nan 0.000 0.486 78 M N 3.217 122.691 119.600 -0.211 0.000 2.476 78 M HA -0.062 4.419 4.480 0.001 0.000 0.262 78 M C 1.932 178.082 176.300 -0.249 0.000 1.079 78 M CA 0.826 56.025 55.300 -0.169 0.000 1.104 78 M CB -0.645 31.908 32.600 -0.079 0.000 1.409 78 M HN 0.779 nan 8.290 nan 0.000 0.467 79 E N -0.023 119.860 120.200 -0.527 0.000 2.204 79 E HA -0.105 4.245 4.350 0.001 0.000 0.195 79 E C 1.204 177.686 176.600 -0.198 0.000 0.990 79 E CA 1.090 57.275 56.400 -0.358 0.000 0.821 79 E CB 0.041 29.497 29.700 -0.407 0.000 0.750 79 E HN 0.616 nan 8.360 nan 0.000 0.477 80 G N 1.016 109.660 108.800 -0.260 0.000 2.176 80 G HA2 -0.270 3.691 3.960 0.001 0.000 0.232 80 G HA3 -0.270 3.691 3.960 0.001 0.000 0.232 80 G C 0.300 174.976 174.900 -0.374 0.000 0.986 80 G CA 0.417 45.422 45.100 -0.158 0.000 0.643 80 G HN 0.438 nan 8.290 nan 0.000 0.522 81 N N 0.199 118.759 118.700 -0.233 0.000 2.328 81 N HA 0.213 4.953 4.740 0.001 0.000 0.247 81 N C 1.246 176.624 175.510 -0.221 0.000 1.165 81 N CA 0.791 53.582 53.050 -0.432 0.000 0.873 81 N CB -0.288 38.231 38.487 0.054 0.000 1.125 81 N HN 0.113 nan 8.380 nan 0.000 0.513 82 T N 0.684 115.172 114.554 -0.110 0.000 2.649 82 T HA -0.262 4.088 4.350 0.001 0.000 0.268 82 T C 1.878 176.451 174.700 -0.212 0.000 1.036 82 T CA 2.403 64.460 62.100 -0.072 0.000 1.157 82 T CB -0.496 68.294 68.868 -0.130 0.000 0.861 82 T HN 0.581 nan 8.240 nan 0.000 0.445 83 A N 1.221 123.794 122.820 -0.412 0.000 1.948 83 A HA 0.022 4.342 4.320 0.001 0.000 0.220 83 A C 2.632 180.066 177.584 -0.251 0.000 1.177 83 A CA 2.132 53.994 52.037 -0.291 0.000 0.636 83 A CB -1.086 17.820 19.000 -0.158 0.000 0.815 83 A HN 0.573 nan 8.150 nan 0.000 0.449 84 A N -1.300 121.409 122.820 -0.185 0.000 1.930 84 A HA -0.166 4.155 4.320 0.001 0.000 0.217 84 A C 2.015 179.478 177.584 -0.202 0.000 1.175 84 A CA 1.454 53.457 52.037 -0.057 0.000 0.627 84 A CB -0.876 18.192 19.000 0.113 0.000 0.815 84 A HN 0.698 nan 8.150 nan 0.000 0.443 85 H N -0.617 118.356 119.070 -0.162 0.000 2.353 85 H HA -0.065 4.491 4.556 0.001 0.000 0.300 85 H C 2.038 177.195 175.328 -0.285 0.000 1.090 85 H CA 1.478 57.420 56.048 -0.176 0.000 1.327 85 H CB -0.225 29.419 29.762 -0.197 0.000 1.383 85 H HN 0.264 nan 8.280 nan 0.000 0.508 86 L N 1.269 122.294 121.223 -0.330 0.000 2.017 86 L HA -0.166 4.175 4.340 0.001 0.000 0.208 86 L C 2.321 178.769 176.870 -0.704 0.000 1.073 86 L CA 1.497 55.945 54.840 -0.654 0.000 0.745 86 L CB -0.779 40.536 42.059 -1.240 0.000 0.894 86 L HN 0.222 nan 8.230 nan 0.000 0.432 87 K N -1.006 118.952 120.400 -0.735 0.000 2.057 87 K HA -0.143 4.177 4.320 0.001 0.000 0.207 87 K C 1.990 178.273 176.600 -0.528 0.000 1.049 87 K CA 1.766 57.571 56.287 -0.804 0.000 0.931 87 K CB -0.193 31.378 32.500 -1.548 0.000 0.714 87 K HN 0.297 nan 8.250 nan 0.000 0.440 88 T N 0.471 114.856 114.554 -0.281 0.000 2.737 88 T HA -0.094 4.256 4.350 0.001 0.000 0.265 88 T C 2.053 176.767 174.700 0.023 0.000 1.038 88 T CA 1.399 63.523 62.100 0.040 0.000 1.144 88 T CB -0.146 68.779 68.868 0.094 0.000 0.866 88 T HN 0.108 nan 8.240 nan 0.000 0.434 89 S N 0.674 116.348 115.700 -0.043 0.000 2.423 89 S HA -0.070 4.401 4.470 0.001 0.000 0.231 89 S C 2.285 176.883 174.600 -0.002 0.000 1.014 89 S CA 1.001 59.195 58.200 -0.009 0.000 0.965 89 S CB -0.400 62.775 63.200 -0.042 0.000 0.785 89 S HN 0.526 nan 8.310 nan 0.000 0.495 90 T N 1.750 116.280 114.554 -0.040 0.000 2.770 90 T HA -0.059 4.291 4.350 0.001 0.000 0.263 90 T C 2.114 176.841 174.700 0.045 0.000 1.039 90 T CA 1.530 63.640 62.100 0.017 0.000 1.142 90 T CB -0.352 68.554 68.868 0.062 0.000 0.868 90 T HN 0.450 nan 8.240 nan 0.000 0.435 91 V N -0.791 119.157 119.914 0.056 0.000 2.719 91 V HA 0.487 4.608 4.120 0.001 0.000 0.252 91 V C 1.043 177.180 176.094 0.072 0.000 1.065 91 V CA 0.652 63.005 62.300 0.089 0.000 1.086 91 V CB -1.336 30.583 31.823 0.159 0.000 0.700 91 V HN 0.658 nan 8.190 nan 0.000 0.467 92 G N 0.717 109.565 108.800 0.080 0.000 2.674 92 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 92 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 92 G C 0.101 175.051 174.900 0.083 0.000 1.195 92 G CA 0.112 45.262 45.100 0.083 0.000 0.776 92 G HN 1.142 nan 8.290 nan 0.000 0.654 93 H N 0.011 119.102 119.070 0.035 0.000 2.535 93 H HA 0.563 5.120 4.556 0.001 0.000 0.273 93 H C 0.786 176.141 175.328 0.045 0.000 0.983 93 H CA 1.548 57.618 56.048 0.038 0.000 1.238 93 H CB 0.271 30.059 29.762 0.043 0.000 1.412 93 H HN 1.709 nan 8.280 nan 0.000 0.562 94 A N 0.991 123.402 122.820 -0.683 0.000 2.572 94 A HA 0.567 4.888 4.320 0.001 0.000 0.295 94 A C -1.242 176.208 177.584 -0.224 0.000 1.072 94 A CA -0.900 50.850 52.037 -0.477 0.000 0.691 94 A CB 2.444 21.041 19.000 -0.671 0.000 1.291 94 A HN 0.198 nan 8.150 nan 0.000 0.404 95 Q N 0.334 120.068 119.800 -0.110 0.000 2.397 95 Q HA 0.605 4.946 4.340 0.001 0.000 0.275 95 Q C -1.240 174.750 176.000 -0.016 0.000 1.090 95 Q CA -0.395 55.379 55.803 -0.049 0.000 0.809 95 Q CB 2.276 30.997 28.738 -0.028 0.000 1.362 95 Q HN 0.694 nan 8.270 nan 0.000 0.431 96 T N 2.570 117.124 114.554 -0.000 0.000 2.770 96 T HA 0.658 5.009 4.350 0.001 0.000 0.283 96 T C -0.017 174.695 174.700 0.019 0.000 0.988 96 T CA -0.418 61.693 62.100 0.018 0.000 0.957 96 T CB 0.446 69.327 68.868 0.022 0.000 0.930 96 T HN 0.254 nan 8.240 nan 0.000 0.443 97 L N 3.268 124.506 121.223 0.026 0.000 2.333 97 L HA 0.668 5.008 4.340 0.001 0.000 0.269 97 L C -0.303 176.580 176.870 0.022 0.000 1.010 97 L CA -1.293 53.559 54.840 0.020 0.000 0.818 97 L CB 1.679 43.748 42.059 0.017 0.000 1.306 97 L HN 0.477 nan 8.230 nan 0.000 0.430 98 I N 2.247 122.824 120.570 0.013 0.000 2.440 98 I HA 0.350 4.521 4.170 0.001 0.000 0.294 98 I C -0.359 175.759 176.117 0.003 0.000 0.995 98 I CA -0.290 61.016 61.300 0.009 0.000 1.306 98 I CB 1.496 39.499 38.000 0.005 0.000 1.407 98 I HN 0.353 nan 8.210 nan 0.000 0.501 99 I N 4.735 125.305 120.570 -0.000 0.000 2.378 99 I HA 0.358 4.529 4.170 0.001 0.000 0.291 99 I C -0.080 176.027 176.117 -0.017 0.000 0.992 99 I CA -0.144 61.148 61.300 -0.012 0.000 1.154 99 I CB 1.677 39.665 38.000 -0.020 0.000 1.315 99 I HN 0.467 nan 8.210 nan 0.000 0.448 100 S N 4.809 120.496 115.700 -0.022 0.000 2.575 100 S HA 0.318 4.789 4.470 0.001 0.000 0.278 100 S C -0.247 174.337 174.600 -0.028 0.000 1.139 100 S CA -0.430 57.756 58.200 -0.023 0.000 0.954 100 S CB 0.895 64.084 63.200 -0.019 0.000 1.054 100 S HN 0.773 nan 8.310 nan 0.000 0.483 101 E N 2.464 122.646 120.200 -0.030 0.000 2.440 101 E HA -0.239 4.111 4.350 0.001 0.000 0.246 101 E C 0.764 177.341 176.600 -0.038 0.000 1.165 101 E CA 0.694 57.074 56.400 -0.032 0.000 0.726 101 E CB -1.819 27.864 29.700 -0.028 0.000 1.271 101 E HN 1.521 nan 8.360 nan 0.000 0.397 102 G N -0.317 108.456 108.800 -0.046 0.000 2.155 102 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 102 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 102 G C 0.081 174.952 174.900 -0.047 0.000 0.983 102 G CA 0.740 45.807 45.100 -0.056 0.000 0.676 102 G HN 0.170 nan 8.290 nan 0.000 0.528 103 R N -1.045 119.432 120.500 -0.038 0.000 2.808 103 R HA 0.607 4.948 4.340 0.001 0.000 0.272 103 R C 0.312 176.597 176.300 -0.026 0.000 0.995 103 R CA -1.172 54.909 56.100 -0.032 0.000 0.917 103 R CB 0.645 30.925 30.300 -0.033 0.000 1.217 103 R HN 0.161 nan 8.270 nan 0.000 0.471 104 L N 1.150 122.360 121.223 -0.022 0.000 2.453 104 L HA 0.160 4.501 4.340 0.001 0.000 0.272 104 L C 0.252 177.109 176.870 -0.022 0.000 1.182 104 L CA -0.402 54.428 54.840 -0.017 0.000 0.858 104 L CB 0.540 42.588 42.059 -0.018 0.000 1.120 104 L HN 0.143 nan 8.230 nan 0.000 0.474 105 V N 6.127 126.031 119.914 -0.017 0.000 2.370 105 V HA 0.231 4.351 4.120 0.001 0.000 0.257 105 V C 0.232 176.316 176.094 -0.017 0.000 1.064 105 V CA 0.104 62.393 62.300 -0.018 0.000 0.975 105 V CB 0.149 31.965 31.823 -0.012 0.000 1.067 105 V HN 0.446 nan 8.190 nan 0.000 0.485 106 L N 4.075 125.281 121.223 -0.027 0.000 2.408 106 L HA 0.693 5.034 4.340 0.001 0.000 0.268 106 L C 0.908 177.753 176.870 -0.041 0.000 0.986 106 L CA -0.554 54.270 54.840 -0.025 0.000 0.820 106 L CB 2.041 44.081 42.059 -0.032 0.000 1.303 106 L HN 0.643 nan 8.230 nan 0.000 0.411 107 G N 0.446 109.231 108.800 -0.025 0.000 2.683 107 G HA2 0.172 4.133 3.960 0.001 0.000 0.260 107 G HA3 0.172 4.133 3.960 0.001 0.000 0.260 107 G C 0.818 175.647 174.900 -0.119 0.000 1.238 107 G CA -0.008 45.064 45.100 -0.046 0.000 0.934 107 G HN 0.681 nan 8.290 nan 0.000 0.534 108 T N -0.319 114.099 114.554 -0.226 0.000 2.699 108 T HA -0.164 4.186 4.350 0.001 0.000 0.268 108 T C 1.332 175.630 174.700 -0.670 0.000 1.036 108 T CA 1.929 63.698 62.100 -0.551 0.000 1.147 108 T CB -0.187 68.206 68.868 -0.793 0.000 0.862 108 T HN 0.603 nan 8.240 nan 0.000 0.446 109 W N 1.267 122.576 121.300 0.016 0.000 2.991 109 W HA 0.372 5.032 4.660 -0.000 0.000 0.391 109 W C 0.365 176.907 176.519 0.039 0.000 1.054 109 W CA -0.872 56.489 57.345 0.026 0.000 1.856 109 W CB 0.122 29.598 29.460 0.027 0.000 1.132 109 W HN 0.064 nan 8.180 nan 0.000 0.601 110 Q N 1.022 120.914 119.800 0.152 0.000 2.279 110 Q HA 0.512 4.852 4.340 0.001 0.000 0.256 110 Q C 0.415 176.458 176.000 0.072 0.000 0.937 110 Q CA -0.126 55.749 55.803 0.121 0.000 0.933 110 Q CB 1.497 30.276 28.738 0.069 0.000 1.189 110 Q HN 0.136 nan 8.270 nan 0.000 0.417 111 G N 0.786 109.639 108.800 0.088 0.000 2.605 111 G HA2 0.553 4.513 3.960 0.001 0.000 0.296 111 G HA3 0.553 4.513 3.960 0.001 0.000 0.296 111 G C -1.116 173.710 174.900 -0.122 0.000 1.304 111 G CA -0.508 44.548 45.100 -0.073 0.000 0.941 111 G HN 0.412 nan 8.290 nan 0.000 0.475 112 V N 0.696 120.446 119.914 -0.274 0.000 2.407 112 V HA 0.438 4.558 4.120 0.001 0.000 0.278 112 V C -1.060 174.770 176.094 -0.440 0.000 1.037 112 V CA -0.550 61.614 62.300 -0.225 0.000 0.900 112 V CB 0.573 32.288 31.823 -0.181 0.000 0.983 112 V HN 0.583 nan 8.190 nan 0.000 0.459 113 Y N 3.398 123.645 120.300 -0.088 0.000 2.376 113 Y HA 0.494 5.044 4.550 0.000 0.000 0.340 113 Y C -0.293 175.540 175.900 -0.113 0.000 0.965 113 Y CA -0.853 57.194 58.100 -0.087 0.000 1.078 113 Y CB 1.886 40.309 38.460 -0.062 0.000 1.193 113 Y HN 0.634 nan 8.280 nan 0.000 0.452 114 F N 3.590 123.463 119.950 -0.130 0.000 2.444 114 F HA 0.376 4.904 4.527 0.000 0.000 0.360 114 F C -0.460 175.267 175.800 -0.122 0.000 1.106 114 F CA -0.732 57.172 58.000 -0.160 0.000 1.170 114 F CB 0.175 39.053 39.000 -0.205 0.000 1.113 114 F HN 0.463 nan 8.300 nan 0.000 0.521 115 C N 6.184 125.132 119.300 -0.587 0.000 2.176 115 C HA 0.296 4.756 4.460 0.001 0.000 0.329 115 C C 0.030 174.392 174.990 -1.048 0.000 1.113 115 C CA -0.806 57.784 59.018 -0.713 0.000 1.562 115 C CB -0.786 26.561 27.740 -0.656 0.000 2.040 115 C HN 0.742 nan 8.230 nan 0.000 0.460 116 E N 1.216 121.042 120.200 -0.623 0.000 2.290 116 E HA 0.328 4.679 4.350 0.001 0.000 0.277 116 E C -0.400 175.878 176.600 -0.537 0.000 1.035 116 E CA -0.101 56.069 56.400 -0.383 0.000 0.873 116 E CB 0.246 29.931 29.700 -0.025 0.000 1.029 116 E HN 0.569 nan 8.360 nan 0.000 0.419 117 F N 2.202 122.150 119.950 -0.003 0.000 2.746 117 F HA 0.278 4.806 4.527 0.001 0.000 0.320 117 F C 0.476 176.345 175.800 0.116 0.000 1.097 117 F CA -0.403 57.626 58.000 0.048 0.000 1.195 117 F CB 0.772 39.798 39.000 0.043 0.000 1.056 117 F HN 0.445 nan 8.300 nan 0.000 0.562 118 D N 0.047 120.568 120.400 0.202 0.000 2.940 118 D HA 0.259 4.899 4.640 0.001 0.000 0.366 118 D C 0.614 176.964 176.300 0.084 0.000 1.446 118 D CA 0.104 54.224 54.000 0.200 0.000 0.780 118 D CB -0.023 40.909 40.800 0.219 0.000 1.206 118 D HN 0.126 nan 8.370 nan 0.000 0.454 119 G N 0.689 109.506 108.800 0.029 0.000 2.563 119 G HA2 0.482 4.442 3.960 0.001 0.000 0.283 119 G HA3 0.482 4.442 3.960 0.001 0.000 0.283 119 G C -2.391 172.497 174.900 -0.021 0.000 1.309 119 G CA -1.063 44.040 45.100 0.004 0.000 1.022 119 G HN 0.085 nan 8.290 nan 0.000 0.501 120 P HA 0.344 nan 4.420 nan 0.000 0.279 120 P C -0.867 176.436 177.300 0.004 0.000 1.239 120 P CA -0.240 62.854 63.100 -0.009 0.000 0.789 120 P CB 1.292 32.985 31.700 -0.012 0.000 0.933 121 R N 1.036 121.537 120.500 0.003 0.000 2.673 121 R HA 0.330 4.670 4.340 0.001 0.000 0.281 121 R C 1.135 177.443 176.300 0.012 0.000 0.991 121 R CA -0.469 55.636 56.100 0.009 0.000 0.896 121 R CB 1.441 31.737 30.300 -0.007 0.000 1.201 121 R HN 0.492 nan 8.270 nan 0.000 0.457 122 T N -2.670 111.907 114.554 0.039 0.000 3.054 122 T HA 0.016 4.366 4.350 0.001 0.000 0.259 122 T C 0.701 175.511 174.700 0.182 0.000 1.092 122 T CA 0.553 62.700 62.100 0.078 0.000 1.121 122 T CB 0.058 68.971 68.868 0.075 0.000 0.912 122 T HN 0.347 nan 8.240 nan 0.000 0.489 123 N N 1.481 120.268 118.700 0.146 0.000 2.765 123 N HA 0.241 4.981 4.740 0.001 0.000 0.277 123 N C -1.111 174.515 175.510 0.193 0.000 1.750 123 N CA -0.454 52.727 53.050 0.219 0.000 0.827 123 N CB 0.400 38.949 38.487 0.103 0.000 1.200 123 N HN 0.093 nan 8.380 nan 0.000 0.494 124 R N 1.039 121.620 120.500 0.134 0.000 2.457 124 R HA 0.481 4.822 4.340 0.001 0.000 0.284 124 R C -0.091 176.357 176.300 0.248 0.000 1.024 124 R CA -0.324 55.832 56.100 0.093 0.000 1.025 124 R CB 0.973 31.209 30.300 -0.106 0.000 1.063 124 R HN 0.194 nan 8.270 nan 0.000 0.493 125 K N 2.576 123.315 120.400 0.565 0.000 2.464 125 K HA 0.453 4.773 4.320 0.001 0.000 0.253 125 K C -0.681 176.171 176.600 0.421 0.000 0.933 125 K CA -0.676 55.786 56.287 0.293 0.000 0.801 125 K CB 2.219 34.821 32.500 0.171 0.000 1.271 125 K HN 0.513 nan 8.250 nan 0.000 0.430 126 F N -1.353 118.723 119.950 0.209 0.000 2.588 126 F HA 0.724 5.252 4.527 0.001 0.000 0.314 126 F C -0.778 175.146 175.800 0.206 0.000 1.069 126 F CA -1.277 56.871 58.000 0.247 0.000 0.931 126 F CB 1.037 40.225 39.000 0.314 0.000 1.260 126 F HN 0.049 nan 8.300 nan 0.000 0.465 127 V N 2.590 122.682 119.914 0.297 0.000 2.513 127 V HA 0.646 4.766 4.120 0.001 0.000 0.299 127 V C -0.654 175.619 176.094 0.297 0.000 1.035 127 V CA -0.922 61.483 62.300 0.175 0.000 0.889 127 V CB 1.617 33.498 31.823 0.097 0.000 0.988 127 V HN 0.766 nan 8.190 nan 0.000 0.440 128 V N 3.948 124.025 119.914 0.272 0.000 2.378 128 V HA 0.523 4.643 4.120 0.001 0.000 0.288 128 V C -0.246 176.046 176.094 0.331 0.000 1.016 128 V CA -0.771 61.731 62.300 0.337 0.000 0.840 128 V CB 1.580 33.675 31.823 0.453 0.000 0.994 128 V HN 0.867 nan 8.190 nan 0.000 0.431 129 K N 5.769 126.348 120.400 0.298 0.000 2.307 129 K HA 0.679 5.000 4.320 0.001 0.000 0.263 129 K C -1.188 175.590 176.600 0.297 0.000 0.973 129 K CA -0.282 56.186 56.287 0.303 0.000 0.846 129 K CB 1.093 33.711 32.500 0.197 0.000 1.100 129 K HN 0.620 nan 8.250 nan 0.000 0.438 130 L N 5.378 126.808 121.223 0.346 0.000 2.322 130 L HA 0.543 4.883 4.340 0.001 0.000 0.279 130 L C -0.454 176.537 176.870 0.201 0.000 1.036 130 L CA -1.091 53.878 54.840 0.214 0.000 0.807 130 L CB 1.010 43.124 42.059 0.093 0.000 1.226 130 L HN 0.453 nan 8.230 nan 0.000 0.433 131 L N 1.714 123.015 121.223 0.130 0.000 2.346 131 L HA 0.541 4.881 4.340 0.001 0.000 0.276 131 L C 0.068 176.983 176.870 0.075 0.000 1.006 131 L CA -0.337 54.573 54.840 0.116 0.000 0.817 131 L CB 2.064 44.177 42.059 0.089 0.000 1.272 131 L HN 0.534 nan 8.230 nan 0.000 0.421 132 T N 0.180 114.784 114.554 0.083 0.000 2.902 132 T HA 0.250 4.601 4.350 0.001 0.000 0.283 132 T C -0.105 174.617 174.700 0.037 0.000 1.009 132 T CA -0.559 61.567 62.100 0.043 0.000 1.051 132 T CB 1.014 69.913 68.868 0.052 0.000 0.999 132 T HN 0.520 nan 8.240 nan 0.000 0.474 133 D N 0.000 120.411 120.400 0.019 0.000 6.856 133 D HA 0.000 4.640 4.640 0.001 0.000 0.175 133 D CA 0.000 54.010 54.000 0.017 0.000 0.868 133 D CB 0.000 40.804 40.800 0.007 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683