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 1ang_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQHYDAKPQG RDDRYcESIM RRRGLTSPcK DINTFIHGNK DATA SEQUENCE RSIKAIcENK NGNPHRENLR ISKSSFQVTT cKLHGGSPWP PcQYRATAGF DATA SEQUENCE RNVVVAcENG LPVHLDQSIF RRP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 2 D N 2.871 123.271 120.400 0.000 0.000 2.662 2 D HA -0.012 4.630 4.640 0.004 0.000 0.237 2 D C 0.760 177.063 176.300 0.005 0.000 1.154 2 D CA 1.198 55.198 54.000 -0.000 0.000 0.861 2 D CB 0.134 40.937 40.800 0.005 0.000 1.146 2 D HN 0.360 nan 8.370 nan 0.000 0.518 3 N N 1.395 120.097 118.700 0.003 0.000 2.804 3 N HA -0.384 4.358 4.740 0.004 0.000 0.220 3 N C 1.252 176.778 175.510 0.025 0.000 0.878 3 N CA 1.783 54.852 53.050 0.030 0.000 1.387 3 N CB -1.278 37.242 38.487 0.055 0.000 0.940 3 N HN 0.463 nan 8.380 nan 0.000 0.592 4 S N 0.179 115.869 115.700 -0.018 0.000 2.448 4 S HA -0.224 4.249 4.470 0.004 0.000 0.247 4 S C 1.798 176.189 174.600 -0.349 0.000 1.033 4 S CA 1.841 59.992 58.200 -0.082 0.000 1.003 4 S CB -0.318 62.852 63.200 -0.050 0.000 0.786 4 S HN 0.538 nan 8.310 nan 0.000 0.495 5 R N -0.238 120.084 120.500 -0.297 0.000 2.073 5 R HA 0.072 4.415 4.340 0.004 0.000 0.229 5 R C 2.136 178.424 176.300 -0.020 0.000 1.120 5 R CA 1.422 57.329 56.100 -0.322 0.000 0.967 5 R CB -1.008 29.211 30.300 -0.134 0.000 0.862 5 R HN 0.588 nan 8.270 nan 0.000 0.436 6 Y N 1.154 121.423 120.300 -0.053 0.000 2.097 6 Y HA -0.230 4.322 4.550 0.004 0.000 0.282 6 Y C 2.175 178.159 175.900 0.140 0.000 1.152 6 Y CA 2.226 60.348 58.100 0.037 0.000 1.136 6 Y CB -0.971 37.483 38.460 -0.009 0.000 0.975 6 Y HN 0.259 nan 8.280 nan 0.000 0.498 7 T N -2.456 112.054 114.554 -0.072 0.000 2.929 7 T HA -0.192 4.161 4.350 0.004 0.000 0.271 7 T C 1.500 176.248 174.700 0.080 0.000 1.085 7 T CA 1.673 63.716 62.100 -0.096 0.000 1.125 7 T CB -0.657 68.207 68.868 -0.007 0.000 0.874 7 T HN 0.413 nan 8.240 nan 0.000 0.494 8 H N 0.120 119.210 119.070 0.033 0.000 2.357 8 H HA 0.156 4.714 4.556 0.004 0.000 0.301 8 H C 1.740 177.102 175.328 0.056 0.000 1.082 8 H CA 0.768 56.842 56.048 0.042 0.000 1.342 8 H CB -0.935 28.875 29.762 0.079 0.000 1.389 8 H HN 0.495 nan 8.280 nan 0.000 0.511 9 F N 0.862 120.882 119.950 0.117 0.000 2.051 9 F HA -0.184 4.345 4.527 0.004 0.000 0.296 9 F C 2.083 177.906 175.800 0.038 0.000 1.122 9 F CA 0.888 58.959 58.000 0.119 0.000 1.201 9 F CB -0.626 38.451 39.000 0.128 0.000 0.978 9 F HN 0.024 nan 8.300 nan 0.000 0.472 10 L N 0.532 121.750 121.223 -0.009 0.000 2.043 10 L HA -0.248 4.094 4.340 0.004 0.000 0.212 10 L C 2.485 179.343 176.870 -0.021 0.000 1.075 10 L CA 2.382 57.178 54.840 -0.073 0.000 0.752 10 L CB -1.557 40.383 42.059 -0.197 0.000 0.891 10 L HN 0.249 nan 8.230 nan 0.000 0.432 11 T N -1.466 113.064 114.554 -0.040 0.000 2.821 11 T HA -0.167 4.185 4.350 0.004 0.000 0.267 11 T C 1.733 176.367 174.700 -0.109 0.000 1.046 11 T CA 1.229 63.306 62.100 -0.037 0.000 1.139 11 T CB -0.063 68.786 68.868 -0.030 0.000 0.871 11 T HN 0.465 nan 8.240 nan 0.000 0.454 12 Q N -0.562 119.063 119.800 -0.293 0.000 2.402 12 Q HA 0.096 4.438 4.340 0.004 0.000 0.206 12 Q C 0.784 176.062 176.000 -1.203 0.000 0.919 12 Q CA 0.756 56.167 55.803 -0.654 0.000 0.923 12 Q CB 0.312 28.586 28.738 -0.773 0.000 1.048 12 Q HN 0.687 nan 8.270 nan 0.000 0.515 13 H N -2.132 116.641 119.070 -0.496 0.000 3.367 13 H HA 0.148 4.706 4.556 0.004 0.000 0.257 13 H C -1.268 173.851 175.328 -0.348 0.000 1.201 13 H CA -0.317 55.342 56.048 -0.648 0.000 1.102 13 H CB 0.834 30.012 29.762 -0.973 0.000 1.656 13 H HN 0.032 nan 8.280 nan 0.000 0.662 14 Y N 1.490 121.686 120.300 -0.174 0.000 2.376 14 Y HA 0.455 5.007 4.550 0.004 0.000 0.340 14 Y C -1.517 174.462 175.900 0.132 0.000 0.965 14 Y CA -1.508 56.572 58.100 -0.034 0.000 1.078 14 Y CB 1.494 39.916 38.460 -0.063 0.000 1.193 14 Y HN -0.000 nan 8.280 nan 0.000 0.452 15 D N 4.621 124.840 120.400 -0.301 0.000 2.402 15 D HA 0.437 5.080 4.640 0.004 0.000 0.252 15 D C 0.444 176.526 176.300 -0.363 0.000 1.294 15 D CA 0.250 54.097 54.000 -0.256 0.000 0.948 15 D CB 1.544 42.392 40.800 0.080 0.000 1.202 15 D HN 0.771 nan 8.370 nan 0.000 0.561 16 A N 4.502 126.895 122.820 -0.712 0.000 1.869 16 A HA -0.137 4.185 4.320 0.004 0.000 0.218 16 A C 0.824 178.355 177.584 -0.089 0.000 1.203 16 A CA 1.357 53.164 52.037 -0.382 0.000 0.638 16 A CB 0.026 18.927 19.000 -0.165 0.000 0.831 16 A HN 0.410 nan 8.150 nan 0.000 0.450 17 K N 0.351 120.687 120.400 -0.106 0.000 2.687 17 K HA 0.313 4.635 4.320 0.004 0.000 0.197 17 K C -2.961 173.534 176.600 -0.175 0.000 1.049 17 K CA -1.440 54.780 56.287 -0.112 0.000 1.030 17 K CB 1.577 34.039 32.500 -0.063 0.000 1.261 17 K HN 0.409 nan 8.250 nan 0.000 0.565 18 P HA 0.193 nan 4.420 nan 0.000 0.276 18 P C 0.030 177.147 177.300 -0.304 0.000 1.252 18 P CA -0.213 62.680 63.100 -0.345 0.000 0.802 18 P CB 1.519 32.785 31.700 -0.725 0.000 1.035 19 Q N 0.470 120.137 119.800 -0.222 0.000 2.178 19 Q HA 0.261 4.603 4.340 0.004 0.000 0.197 19 Q C 1.101 176.976 176.000 -0.209 0.000 0.998 19 Q CA 0.616 56.315 55.803 -0.174 0.000 0.845 19 Q CB -0.620 28.063 28.738 -0.092 0.000 0.943 19 Q HN 0.673 nan 8.270 nan 0.000 0.514 20 G N 0.259 108.958 108.800 -0.168 0.000 2.338 20 G HA2 0.386 4.348 3.960 0.004 0.000 0.298 20 G HA3 0.386 4.348 3.960 0.004 0.000 0.298 20 G C -0.865 173.869 174.900 -0.276 0.000 1.140 20 G CA -0.465 44.536 45.100 -0.165 0.000 0.860 20 G HN 0.119 nan 8.290 nan 0.000 0.470 21 R N 2.007 122.318 120.500 -0.315 0.000 3.956 21 R HA 0.187 4.530 4.340 0.004 0.000 0.237 21 R C -0.153 176.082 176.300 -0.109 0.000 1.552 21 R CA -0.435 55.402 56.100 -0.439 0.000 1.529 21 R CB 0.187 30.247 30.300 -0.399 0.000 1.376 21 R HN 0.752 nan 8.270 nan 0.000 0.733 22 D N -1.406 118.998 120.400 0.006 0.000 2.494 22 D HA 0.091 4.733 4.640 0.004 0.000 0.259 22 D C 0.189 176.573 176.300 0.140 0.000 1.109 22 D CA -0.653 53.390 54.000 0.071 0.000 1.040 22 D CB 0.688 41.510 40.800 0.038 0.000 1.175 22 D HN -0.168 nan 8.370 nan 0.000 0.584 23 D N -0.509 119.956 120.400 0.108 0.000 2.116 23 D HA -0.169 4.473 4.640 0.004 0.000 0.193 23 D C 1.879 178.247 176.300 0.114 0.000 0.998 23 D CA 1.485 55.556 54.000 0.120 0.000 0.836 23 D CB -0.041 40.812 40.800 0.089 0.000 0.951 23 D HN 0.196 nan 8.370 nan 0.000 0.449 24 R N -0.454 120.098 120.500 0.087 0.000 2.096 24 R HA -0.102 4.240 4.340 0.004 0.000 0.235 24 R C 2.132 178.462 176.300 0.050 0.000 1.127 24 R CA 0.707 56.843 56.100 0.060 0.000 0.968 24 R CB -1.108 29.219 30.300 0.044 0.000 0.861 24 R HN 0.394 nan 8.270 nan 0.000 0.440 25 Y N -0.132 120.145 120.300 -0.039 0.000 2.128 25 Y HA -0.335 4.217 4.550 0.004 0.000 0.284 25 Y C 2.172 178.005 175.900 -0.111 0.000 1.154 25 Y CA 1.585 59.633 58.100 -0.087 0.000 1.149 25 Y CB -0.681 37.721 38.460 -0.096 0.000 0.976 25 Y HN 0.033 nan 8.280 nan 0.000 0.505 26 c N 0.997 119.536 118.600 -0.103 0.000 2.413 26 c HA -0.207 4.365 4.570 0.004 0.000 0.278 26 c C 2.616 176.568 174.090 -0.230 0.000 1.224 26 c CA 1.676 57.882 56.329 -0.205 0.000 1.732 26 c CB -1.106 41.445 42.510 0.069 0.000 2.050 26 c HN 0.661 nan 8.230 nan 0.000 0.463 27 E N 1.002 121.194 120.200 -0.013 0.000 2.070 27 E HA -0.227 4.125 4.350 0.004 0.000 0.197 27 E C 2.254 178.813 176.600 -0.068 0.000 1.004 27 E CA 2.007 58.440 56.400 0.055 0.000 0.805 27 E CB -0.269 29.489 29.700 0.097 0.000 0.744 27 E HN 0.811 nan 8.360 nan 0.000 0.451 28 S N 0.765 116.384 115.700 -0.135 0.000 2.387 28 S HA -0.101 4.372 4.470 0.004 0.000 0.226 28 S C 2.091 176.532 174.600 -0.265 0.000 1.026 28 S CA 0.628 58.733 58.200 -0.158 0.000 0.972 28 S CB -0.237 62.880 63.200 -0.138 0.000 0.814 28 S HN 0.265 nan 8.310 nan 0.000 0.477 29 I N 0.305 120.586 120.570 -0.482 0.000 2.617 29 I HA -0.040 4.132 4.170 0.004 0.000 0.256 29 I C 2.121 178.004 176.117 -0.390 0.000 1.167 29 I CA 0.778 61.739 61.300 -0.566 0.000 1.469 29 I CB -0.086 37.269 38.000 -1.074 0.000 1.098 29 I HN 0.232 nan 8.210 nan 0.000 0.436 30 M N 0.047 119.454 119.600 -0.322 0.000 2.086 30 M HA -0.213 4.269 4.480 0.004 0.000 0.261 30 M C 2.379 178.624 176.300 -0.091 0.000 1.067 30 M CA 1.661 56.853 55.300 -0.179 0.000 1.116 30 M CB -1.317 31.059 32.600 -0.372 0.000 1.348 30 M HN 0.214 nan 8.290 nan 0.000 0.407 31 R N -0.102 120.354 120.500 -0.072 0.000 2.092 31 R HA -0.112 4.230 4.340 0.004 0.000 0.231 31 R C 2.321 178.589 176.300 -0.053 0.000 1.119 31 R CA 1.278 57.360 56.100 -0.031 0.000 0.970 31 R CB -0.102 30.190 30.300 -0.012 0.000 0.864 31 R HN 0.235 nan 8.270 nan 0.000 0.440 32 R N -0.177 120.268 120.500 -0.093 0.000 2.148 32 R HA -0.063 4.279 4.340 0.004 0.000 0.227 32 R C 1.150 177.406 176.300 -0.074 0.000 1.103 32 R CA 1.240 57.287 56.100 -0.089 0.000 0.983 32 R CB 0.133 30.357 30.300 -0.127 0.000 0.874 32 R HN -0.050 nan 8.270 nan 0.000 0.451 33 R N -1.001 119.456 120.500 -0.071 0.000 2.388 33 R HA 0.213 4.555 4.340 0.004 0.000 0.247 33 R C 0.717 176.992 176.300 -0.042 0.000 0.931 33 R CA 0.718 56.793 56.100 -0.041 0.000 1.082 33 R CB 0.690 30.998 30.300 0.014 0.000 1.135 33 R HN 0.470 nan 8.270 nan 0.000 0.525 34 G N 0.210 108.988 108.800 -0.036 0.000 2.184 34 G HA2 -0.293 3.669 3.960 0.004 0.000 0.264 34 G HA3 -0.293 3.669 3.960 0.004 0.000 0.264 34 G C 0.570 175.456 174.900 -0.024 0.000 0.975 34 G CA 0.502 45.586 45.100 -0.027 0.000 0.642 34 G HN 0.364 nan 8.290 nan 0.000 0.536 35 L N 0.659 121.863 121.223 -0.033 0.000 2.682 35 L HA 0.286 4.628 4.340 0.004 0.000 0.240 35 L C 1.911 178.790 176.870 0.015 0.000 1.178 35 L CA 0.976 55.794 54.840 -0.037 0.000 0.970 35 L CB 0.017 42.025 42.059 -0.085 0.000 1.179 35 L HN 0.244 nan 8.230 nan 0.000 0.435 36 T N -1.611 112.969 114.554 0.042 0.000 3.085 36 T HA 0.035 4.387 4.350 0.004 0.000 0.264 36 T C 1.764 176.516 174.700 0.086 0.000 1.019 36 T CA 0.706 62.861 62.100 0.091 0.000 0.910 36 T CB 0.125 69.057 68.868 0.107 0.000 1.059 36 T HN 0.518 nan 8.240 nan 0.000 0.542 37 S N 2.448 118.187 115.700 0.066 0.000 2.377 37 S HA -0.026 4.447 4.470 0.004 0.000 0.224 37 S C -0.944 173.766 174.600 0.184 0.000 1.042 37 S CA 0.594 58.852 58.200 0.096 0.000 1.086 37 S CB -1.868 61.364 63.200 0.052 0.000 0.995 37 S HN 0.539 nan 8.310 nan 0.000 0.428 38 P HA 0.419 nan 4.420 nan 0.000 0.282 38 P C -0.775 176.445 177.300 -0.133 0.000 1.259 38 P CA -0.848 62.123 63.100 -0.215 0.000 0.826 38 P CB 0.626 31.917 31.700 -0.682 0.000 1.064 39 c N 2.082 120.580 118.600 -0.170 0.000 2.662 39 c HA 0.081 4.653 4.570 0.004 0.000 0.402 39 c C 1.245 175.321 174.090 -0.023 0.000 1.397 39 c CA -0.188 56.118 56.329 -0.039 0.000 1.575 39 c CB -2.030 40.413 42.510 -0.112 0.000 2.406 39 c HN 0.491 nan 8.230 nan 0.000 0.609 40 K N 3.614 124.058 120.400 0.073 0.000 2.436 40 K HA -0.023 4.299 4.320 0.004 0.000 0.282 40 K C 1.501 178.169 176.600 0.113 0.000 1.044 40 K CA 0.098 56.411 56.287 0.044 0.000 1.028 40 K CB 0.490 32.994 32.500 0.007 0.000 0.919 40 K HN 0.804 nan 8.250 nan 0.000 0.474 41 D N 4.734 125.153 120.400 0.033 0.000 2.263 41 D HA -0.168 4.474 4.640 0.004 0.000 0.208 41 D C 0.566 176.914 176.300 0.081 0.000 0.971 41 D CA 1.005 55.020 54.000 0.026 0.000 0.867 41 D CB 0.164 40.943 40.800 -0.034 0.000 0.929 41 D HN 0.488 nan 8.370 nan 0.000 0.492 42 I N -0.976 119.638 120.570 0.074 0.000 2.743 42 I HA 0.353 4.525 4.170 0.004 0.000 0.292 42 I C -2.088 174.029 176.117 0.000 0.000 1.343 42 I CA -0.690 60.646 61.300 0.061 0.000 1.038 42 I CB 2.175 40.204 38.000 0.049 0.000 1.311 42 I HN -0.135 nan 8.210 nan 0.000 0.426 43 N N 3.079 121.743 118.700 -0.060 0.000 2.446 43 N HA 0.532 5.274 4.740 0.004 0.000 0.272 43 N C -1.882 173.487 175.510 -0.236 0.000 1.127 43 N CA -0.277 52.675 53.050 -0.164 0.000 0.896 43 N CB 2.525 40.834 38.487 -0.296 0.000 1.658 43 N HN 0.471 nan 8.380 nan 0.000 0.483 44 T N 2.435 116.810 114.554 -0.299 0.000 2.807 44 T HA 0.521 4.873 4.350 0.004 0.000 0.279 44 T C -1.071 173.373 174.700 -0.426 0.000 0.993 44 T CA -0.159 61.718 62.100 -0.373 0.000 0.970 44 T CB 0.158 68.657 68.868 -0.615 0.000 0.950 44 T HN 0.256 nan 8.240 nan 0.000 0.441 45 F N 2.415 122.242 119.950 -0.204 0.000 2.443 45 F HA 0.574 5.103 4.527 0.004 0.000 0.335 45 F C 0.451 175.982 175.800 -0.448 0.000 1.104 45 F CA -1.051 56.809 58.000 -0.232 0.000 1.013 45 F CB 0.935 39.876 39.000 -0.098 0.000 1.136 45 F HN 0.327 nan 8.300 nan 0.000 0.470 46 I N 3.734 124.167 120.570 -0.228 0.000 2.428 46 I HA 0.281 4.453 4.170 0.004 0.000 0.296 46 I C -0.104 175.877 176.117 -0.226 0.000 0.985 46 I CA -0.606 60.552 61.300 -0.237 0.000 1.260 46 I CB 0.949 38.880 38.000 -0.116 0.000 1.389 46 I HN 0.509 nan 8.210 nan 0.000 0.484 47 H N 2.922 122.110 119.070 0.195 0.000 2.737 47 H HA 0.755 5.313 4.556 0.004 0.000 0.358 47 H C 0.460 175.956 175.328 0.280 0.000 1.187 47 H CA -0.177 55.953 56.048 0.137 0.000 1.221 47 H CB 1.648 31.448 29.762 0.064 0.000 1.799 47 H HN 0.823 nan 8.280 nan 0.000 0.568 48 G N 1.049 110.062 108.800 0.354 0.000 2.445 48 G HA2 -0.220 3.742 3.960 0.004 0.000 0.212 48 G HA3 -0.220 3.742 3.960 0.004 0.000 0.212 48 G C -0.814 174.345 174.900 0.432 0.000 1.217 48 G CA -0.284 45.023 45.100 0.346 0.000 1.002 48 G HN 0.908 nan 8.290 nan 0.000 0.574 49 N N 0.458 119.381 118.700 0.372 0.000 2.405 49 N HA 0.526 5.269 4.740 0.004 0.000 0.299 49 N C 0.743 176.384 175.510 0.218 0.000 1.075 49 N CA -0.337 52.901 53.050 0.314 0.000 0.884 49 N CB 1.941 40.549 38.487 0.201 0.000 1.194 49 N HN 0.766 nan 8.380 nan 0.000 0.491 50 K N 0.832 121.252 120.400 0.032 0.000 2.113 50 K HA -0.156 4.167 4.320 0.004 0.000 0.208 50 K C 1.334 177.952 176.600 0.030 0.000 1.047 50 K CA 1.409 57.611 56.287 -0.143 0.000 0.928 50 K CB -0.037 32.353 32.500 -0.184 0.000 0.716 50 K HN 0.464 nan 8.250 nan 0.000 0.446 51 R N 0.063 120.607 120.500 0.073 0.000 2.113 51 R HA -0.129 4.214 4.340 0.004 0.000 0.244 51 R C 2.446 178.807 176.300 0.102 0.000 1.142 51 R CA 1.703 57.848 56.100 0.077 0.000 0.953 51 R CB -0.698 29.647 30.300 0.075 0.000 0.860 51 R HN 0.019 nan 8.270 nan 0.000 0.438 52 S N -0.295 115.506 115.700 0.167 0.000 2.423 52 S HA 0.009 4.482 4.470 0.004 0.000 0.231 52 S C 1.652 176.466 174.600 0.356 0.000 1.014 52 S CA 0.704 59.057 58.200 0.256 0.000 0.965 52 S CB -0.072 63.322 63.200 0.323 0.000 0.785 52 S HN 0.139 nan 8.310 nan 0.000 0.495 53 I N 1.405 122.119 120.570 0.239 0.000 2.193 53 I HA -0.040 4.132 4.170 0.004 0.000 0.240 53 I C 2.347 178.489 176.117 0.042 0.000 1.084 53 I CA 1.221 62.567 61.300 0.076 0.000 1.365 53 I CB -1.432 36.595 38.000 0.046 0.000 1.064 53 I HN 0.261 nan 8.210 nan 0.000 0.410 54 K N 1.295 121.714 120.400 0.032 0.000 2.103 54 K HA -0.136 4.186 4.320 0.004 0.000 0.207 54 K C 1.955 178.532 176.600 -0.039 0.000 1.048 54 K CA 1.645 57.902 56.287 -0.050 0.000 0.930 54 K CB -0.055 32.417 32.500 -0.047 0.000 0.716 54 K HN 0.300 nan 8.250 nan 0.000 0.444 55 A N 0.622 123.454 122.820 0.019 0.000 2.239 55 A HA 0.003 4.325 4.320 0.004 0.000 0.209 55 A C 1.699 179.300 177.584 0.028 0.000 1.171 55 A CA 0.538 52.587 52.037 0.020 0.000 0.768 55 A CB -0.506 18.520 19.000 0.043 0.000 0.790 55 A HN 0.321 nan 8.150 nan 0.000 0.478 56 I N -0.955 119.638 120.570 0.039 0.000 2.567 56 I HA -0.280 3.893 4.170 0.004 0.000 0.257 56 I C 1.909 178.019 176.117 -0.012 0.000 1.184 56 I CA 0.647 61.967 61.300 0.034 0.000 1.451 56 I CB -0.332 37.684 38.000 0.027 0.000 1.089 56 I HN 0.378 nan 8.210 nan 0.000 0.441 57 c N 0.587 119.162 118.600 -0.043 0.000 2.448 57 c HA -0.022 4.551 4.570 0.004 0.000 0.280 57 c C 1.308 175.373 174.090 -0.041 0.000 1.398 57 c CA 0.114 56.407 56.329 -0.060 0.000 1.774 57 c CB -1.307 41.144 42.510 -0.098 0.000 1.888 57 c HN 0.425 nan 8.230 nan 0.000 0.519 58 E N 0.476 120.659 120.200 -0.028 0.000 2.250 58 E HA 0.145 4.498 4.350 0.004 0.000 0.265 58 E C -0.033 176.562 176.600 -0.008 0.000 1.033 58 E CA -0.328 56.060 56.400 -0.020 0.000 0.888 58 E CB 0.375 30.065 29.700 -0.016 0.000 1.151 58 E HN 0.190 nan 8.360 nan 0.000 0.412 59 N N 0.596 119.292 118.700 -0.007 0.000 2.575 59 N HA -0.092 4.650 4.740 0.004 0.000 0.192 59 N C 1.129 176.641 175.510 0.003 0.000 1.200 59 N CA 0.341 53.390 53.050 -0.001 0.000 0.897 59 N CB 0.145 38.631 38.487 -0.002 0.000 0.990 59 N HN 0.326 nan 8.380 nan 0.000 0.449 60 K N 0.434 120.837 120.400 0.004 0.000 2.001 60 K HA -0.042 4.281 4.320 0.004 0.000 0.208 60 K C 0.809 177.417 176.600 0.013 0.000 1.048 60 K CA 1.188 57.480 56.287 0.008 0.000 0.932 60 K CB 0.141 32.647 32.500 0.009 0.000 0.715 60 K HN 0.070 nan 8.250 nan 0.000 0.437 61 N N -0.409 118.305 118.700 0.024 0.000 2.241 61 N HA 0.162 4.904 4.740 0.004 0.000 0.238 61 N C -1.119 174.418 175.510 0.045 0.000 1.244 61 N CA -0.144 52.929 53.050 0.039 0.000 0.880 61 N CB 1.480 40.009 38.487 0.070 0.000 1.179 61 N HN 0.219 nan 8.380 nan 0.000 0.513 62 G N -0.507 108.308 108.800 0.025 0.000 2.519 62 G HA2 0.485 4.447 3.960 0.004 0.000 0.307 62 G HA3 0.485 4.447 3.960 0.004 0.000 0.307 62 G C -1.215 173.695 174.900 0.016 0.000 1.266 62 G CA -0.607 44.505 45.100 0.020 0.000 0.970 62 G HN 0.211 nan 8.290 nan 0.000 0.481 63 N N 0.865 119.577 118.700 0.019 0.000 2.258 63 N HA 0.398 5.140 4.740 0.004 0.000 0.299 63 N C -2.873 172.662 175.510 0.042 0.000 1.047 63 N CA -1.385 51.681 53.050 0.027 0.000 0.814 63 N CB 3.274 41.781 38.487 0.034 0.000 1.413 63 N HN 0.136 nan 8.380 nan 0.000 0.478 64 P HA -0.029 nan 4.420 nan 0.000 0.265 64 P C -1.369 175.991 177.300 0.100 0.000 1.187 64 P CA 0.752 63.881 63.100 0.049 0.000 0.766 64 P CB 0.322 32.034 31.700 0.020 0.000 0.820 65 H N 2.222 121.283 119.070 -0.015 0.000 2.966 65 H HA 0.433 4.991 4.556 0.004 0.000 0.347 65 H C 0.325 175.643 175.328 -0.016 0.000 1.048 65 H CA -0.462 55.577 56.048 -0.016 0.000 1.295 65 H CB 0.812 30.565 29.762 -0.016 0.000 1.744 65 H HN 0.352 nan 8.280 nan 0.000 0.513 66 R N 1.351 121.627 120.500 -0.373 0.000 3.676 66 R HA -0.253 4.089 4.340 0.004 0.000 0.537 66 R C -0.743 175.497 176.300 -0.100 0.000 0.241 66 R CA 1.746 57.692 56.100 -0.257 0.000 1.670 66 R CB -0.654 29.464 30.300 -0.303 0.000 0.948 66 R HN 0.743 nan 8.270 nan 0.000 0.589 67 E N 2.397 122.557 120.200 -0.066 0.000 2.194 67 E HA 0.127 4.479 4.350 0.004 0.000 0.284 67 E C 0.165 176.753 176.600 -0.021 0.000 1.035 67 E CA 0.519 56.895 56.400 -0.039 0.000 0.836 67 E CB 0.322 30.000 29.700 -0.036 0.000 1.070 67 E HN 0.667 nan 8.360 nan 0.000 0.401 68 N N 1.632 120.323 118.700 -0.016 0.000 2.815 68 N HA -0.275 4.467 4.740 0.004 0.000 0.247 68 N C -0.703 174.812 175.510 0.008 0.000 1.030 68 N CA 0.547 53.590 53.050 -0.012 0.000 0.881 68 N CB -1.564 36.905 38.487 -0.029 0.000 1.134 68 N HN 0.327 nan 8.380 nan 0.000 0.582 69 L N 0.147 121.400 121.223 0.050 0.000 2.331 69 L HA 0.610 4.952 4.340 0.004 0.000 0.268 69 L C 0.820 177.741 176.870 0.084 0.000 1.015 69 L CA -0.978 53.913 54.840 0.086 0.000 0.807 69 L CB 1.266 43.432 42.059 0.179 0.000 1.293 69 L HN 0.056 nan 8.230 nan 0.000 0.451 70 R N 0.771 121.297 120.500 0.043 0.000 2.807 70 R HA 0.643 4.985 4.340 0.004 0.000 0.276 70 R C -1.314 174.962 176.300 -0.040 0.000 0.979 70 R CA -0.831 55.283 56.100 0.023 0.000 0.928 70 R CB 2.831 33.126 30.300 -0.008 0.000 1.191 70 R HN 0.491 nan 8.270 nan 0.000 0.471 71 I N 1.242 121.781 120.570 -0.051 0.000 2.465 71 I HA 0.206 4.378 4.170 0.004 0.000 0.291 71 I C -0.000 176.101 176.117 -0.027 0.000 1.014 71 I CA -0.372 60.850 61.300 -0.130 0.000 1.093 71 I CB 1.878 39.735 38.000 -0.239 0.000 1.267 71 I HN 0.762 nan 8.210 nan 0.000 0.431 72 S N 5.340 121.052 115.700 0.021 0.000 2.576 72 S HA 0.247 4.719 4.470 0.004 0.000 0.276 72 S C 0.684 175.315 174.600 0.051 0.000 1.339 72 S CA -0.423 57.834 58.200 0.097 0.000 1.039 72 S CB 1.589 64.972 63.200 0.305 0.000 0.902 72 S HN 0.764 nan 8.310 nan 0.000 0.516 73 K N 1.159 121.581 120.400 0.037 0.000 2.116 73 K HA 0.032 4.355 4.320 0.004 0.000 0.203 73 K C 0.944 177.518 176.600 -0.043 0.000 1.052 73 K CA 0.920 57.206 56.287 -0.002 0.000 0.952 73 K CB -0.092 32.407 32.500 -0.001 0.000 0.729 73 K HN 0.806 nan 8.250 nan 0.000 0.446 74 S N 0.012 115.667 115.700 -0.075 0.000 2.646 74 S HA 0.357 4.830 4.470 0.004 0.000 0.276 74 S C -0.001 174.412 174.600 -0.311 0.000 1.222 74 S CA -1.058 57.021 58.200 -0.202 0.000 1.014 74 S CB 1.872 64.893 63.200 -0.298 0.000 0.991 74 S HN -0.063 nan 8.310 nan 0.000 0.533 75 S N 0.876 116.328 115.700 -0.413 0.000 2.610 75 S HA 0.656 5.128 4.470 0.004 0.000 0.273 75 S C -0.963 173.273 174.600 -0.607 0.000 1.274 75 S CA -0.452 57.407 58.200 -0.568 0.000 1.023 75 S CB -0.053 62.480 63.200 -1.111 0.000 0.962 75 S HN 0.568 nan 8.310 nan 0.000 0.523 76 F N 0.771 120.642 119.950 -0.131 0.000 2.546 76 F HA 0.384 4.913 4.527 0.004 0.000 0.320 76 F C 0.442 176.400 175.800 0.263 0.000 1.076 76 F CA -1.030 57.043 58.000 0.122 0.000 0.928 76 F CB 1.140 40.204 39.000 0.106 0.000 1.189 76 F HN 0.275 nan 8.300 nan 0.000 0.465 77 Q N 1.801 121.926 119.800 0.542 0.000 2.314 77 Q HA 0.462 4.805 4.340 0.004 0.000 0.258 77 Q C -0.663 175.519 176.000 0.302 0.000 0.954 77 Q CA -0.110 55.966 55.803 0.454 0.000 0.890 77 Q CB 2.118 31.070 28.738 0.357 0.000 1.210 77 Q HN 0.522 nan 8.270 nan 0.000 0.410 78 V N 1.706 121.746 119.914 0.210 0.000 2.962 78 V HA 0.547 4.670 4.120 0.004 0.000 0.313 78 V C -0.833 175.278 176.094 0.028 0.000 1.099 78 V CA -0.483 61.807 62.300 -0.018 0.000 0.971 78 V CB 2.820 34.638 31.823 -0.009 0.000 1.028 78 V HN 0.824 nan 8.190 nan 0.000 0.430 79 T N 1.870 116.416 114.554 -0.014 0.000 2.949 79 T HA 0.350 4.702 4.350 0.004 0.000 0.300 79 T C -0.510 174.223 174.700 0.055 0.000 0.988 79 T CA -0.370 61.800 62.100 0.116 0.000 0.993 79 T CB 1.290 70.340 68.868 0.303 0.000 0.984 79 T HN 0.626 nan 8.240 nan 0.000 0.442 80 T N 2.846 117.396 114.554 -0.007 0.000 2.767 80 T HA 0.344 4.697 4.350 0.004 0.000 0.288 80 T C 0.191 174.941 174.700 0.082 0.000 0.963 80 T CA -0.388 61.689 62.100 -0.038 0.000 1.019 80 T CB 0.044 68.869 68.868 -0.072 0.000 0.923 80 T HN 0.702 nan 8.240 nan 0.000 0.468 81 c N 5.019 123.671 118.600 0.086 0.000 2.273 81 c HA 0.521 5.093 4.570 0.004 0.000 0.328 81 c C 0.588 174.790 174.090 0.188 0.000 1.275 81 c CA -1.139 55.259 56.329 0.114 0.000 1.704 81 c CB -0.320 42.153 42.510 -0.062 0.000 2.326 81 c HN 0.674 nan 8.230 nan 0.000 0.517 82 K N 3.048 123.625 120.400 0.294 0.000 2.274 82 K HA 0.372 4.694 4.320 0.004 0.000 0.262 82 K C -0.509 176.200 176.600 0.181 0.000 0.961 82 K CA -0.383 56.038 56.287 0.223 0.000 0.833 82 K CB 1.248 33.829 32.500 0.136 0.000 1.102 82 K HN 0.740 nan 8.250 nan 0.000 0.436 83 L N 4.828 126.054 121.223 0.004 0.000 2.615 83 L HA -0.046 4.297 4.340 0.004 0.000 0.271 83 L C 0.068 176.701 176.870 -0.396 0.000 1.183 83 L CA 0.699 55.340 54.840 -0.331 0.000 0.933 83 L CB -0.016 41.874 42.059 -0.280 0.000 1.199 83 L HN 0.472 nan 8.230 nan 0.000 0.487 84 H N 3.909 122.880 119.070 -0.164 0.000 2.418 84 H HA 0.306 4.864 4.556 0.003 0.000 0.238 84 H C 0.651 175.927 175.328 -0.087 0.000 1.403 84 H CA 0.246 56.243 56.048 -0.085 0.000 1.419 84 H CB 1.203 30.944 29.762 -0.034 0.000 1.463 84 H HN 0.820 nan 8.280 nan 0.000 0.515 85 G N -0.745 108.038 108.800 -0.028 0.000 3.988 85 G HA2 0.148 4.110 3.960 0.004 0.000 0.195 85 G HA3 0.148 4.110 3.960 0.004 0.000 0.195 85 G C 1.058 175.934 174.900 -0.040 0.000 1.060 85 G CA 0.250 45.336 45.100 -0.023 0.000 0.847 85 G HN 0.666 nan 8.290 nan 0.000 0.515 86 G N -0.053 108.706 108.800 -0.068 0.000 2.284 86 G HA2 -0.207 3.755 3.960 0.004 0.000 0.261 86 G HA3 -0.207 3.755 3.960 0.004 0.000 0.261 86 G C 0.545 175.407 174.900 -0.064 0.000 0.997 86 G CA 1.070 46.137 45.100 -0.055 0.000 0.621 86 G HN 1.632 nan 8.290 nan 0.000 0.534 87 S N 1.290 116.947 115.700 -0.072 0.000 2.451 87 S HA 0.669 5.142 4.470 0.004 0.000 0.301 87 S C -0.622 173.877 174.600 -0.169 0.000 1.116 87 S CA -0.683 57.471 58.200 -0.076 0.000 1.093 87 S CB 2.020 65.220 63.200 0.000 0.000 1.017 87 S HN 0.148 nan 8.310 nan 0.000 0.482 88 P HA 0.116 nan 4.420 nan 0.000 0.245 88 P C -0.634 176.249 177.300 -0.696 0.000 1.212 88 P CA 0.159 62.917 63.100 -0.571 0.000 0.774 88 P CB 0.007 31.238 31.700 -0.783 0.000 0.999 89 W N 1.135 122.423 121.300 -0.021 0.000 2.573 89 W HA 0.405 5.067 4.660 0.003 0.000 0.326 89 W C -2.158 174.349 176.519 -0.020 0.000 1.049 89 W CA -3.013 54.323 57.345 -0.014 0.000 1.220 89 W CB 0.449 29.902 29.460 -0.011 0.000 1.373 89 W HN -0.225 nan 8.180 nan 0.000 0.507 90 P HA -0.072 nan 4.420 nan 0.000 0.263 90 P C -2.130 175.228 177.300 0.096 0.000 1.168 90 P CA -0.258 62.918 63.100 0.127 0.000 0.759 90 P CB -0.099 31.678 31.700 0.127 0.000 0.782 91 P HA 0.151 nan 4.420 nan 0.000 0.276 91 P C -0.864 176.427 177.300 -0.016 0.000 1.243 91 P CA -0.166 62.950 63.100 0.027 0.000 0.768 91 P CB 0.324 32.035 31.700 0.017 0.000 0.856 92 c N 4.065 122.651 118.600 -0.023 0.000 2.345 92 c HA 0.160 4.732 4.570 0.004 0.000 0.349 92 c C 0.678 174.642 174.090 -0.209 0.000 1.130 92 c CA -0.540 55.701 56.329 -0.148 0.000 1.574 92 c CB -1.348 41.146 42.510 -0.027 0.000 2.108 92 c HN 0.496 nan 8.230 nan 0.000 0.516 93 Q N 2.838 122.486 119.800 -0.253 0.000 2.307 93 Q HA 0.262 4.605 4.340 0.004 0.000 0.259 93 Q C -1.374 174.456 176.000 -0.283 0.000 0.998 93 Q CA 0.386 56.094 55.803 -0.158 0.000 0.923 93 Q CB 0.429 29.123 28.738 -0.073 0.000 1.196 93 Q HN 0.718 nan 8.270 nan 0.000 0.416 94 Y N 2.335 122.663 120.300 0.047 0.000 2.393 94 Y HA 0.397 4.950 4.550 0.005 0.000 0.341 94 Y C 0.207 176.165 175.900 0.097 0.000 0.988 94 Y CA -0.882 57.257 58.100 0.065 0.000 1.078 94 Y CB 1.547 40.034 38.460 0.044 0.000 1.203 94 Y HN 0.476 nan 8.280 nan 0.000 0.453 95 R N 2.003 122.688 120.500 0.309 0.000 2.254 95 R HA 0.748 5.091 4.340 0.004 0.000 0.318 95 R C -0.971 175.464 176.300 0.225 0.000 1.031 95 R CA -0.285 55.963 56.100 0.246 0.000 0.905 95 R CB 0.583 31.066 30.300 0.304 0.000 1.050 95 R HN 0.773 nan 8.270 nan 0.000 0.456 96 A N 2.864 125.788 122.820 0.174 0.000 2.306 96 A HA 0.577 4.899 4.320 0.004 0.000 0.314 96 A C -0.801 176.855 177.584 0.119 0.000 1.164 96 A CA -0.435 51.698 52.037 0.160 0.000 0.822 96 A CB 1.221 20.324 19.000 0.171 0.000 1.130 96 A HN 0.689 nan 8.150 nan 0.000 0.496 97 T N 1.998 116.621 114.554 0.115 0.000 2.864 97 T HA 0.569 4.921 4.350 0.004 0.000 0.299 97 T C 0.084 174.833 174.700 0.081 0.000 1.011 97 T CA 0.077 62.233 62.100 0.093 0.000 0.975 97 T CB 1.076 70.006 68.868 0.103 0.000 0.962 97 T HN 1.075 nan 8.240 nan 0.000 0.448 98 A N 2.698 125.559 122.820 0.068 0.000 2.351 98 A HA 0.896 5.218 4.320 0.004 0.000 0.257 98 A C 0.670 178.313 177.584 0.097 0.000 1.087 98 A CA -0.241 51.838 52.037 0.070 0.000 0.798 98 A CB 0.417 19.438 19.000 0.036 0.000 1.033 98 A HN 1.005 nan 8.150 nan 0.000 0.488 99 G N -1.085 107.795 108.800 0.132 0.000 2.682 99 G HA2 0.566 4.528 3.960 0.004 0.000 0.290 99 G HA3 0.566 4.528 3.960 0.004 0.000 0.290 99 G C -1.860 173.214 174.900 0.290 0.000 1.425 99 G CA -0.399 44.814 45.100 0.189 0.000 0.807 99 G HN 0.932 nan 8.290 nan 0.000 0.482 100 F N 1.052 121.070 119.950 0.114 0.000 2.612 100 F HA 0.819 5.348 4.527 0.004 0.000 0.332 100 F C -0.230 175.649 175.800 0.131 0.000 1.167 100 F CA -0.926 57.143 58.000 0.116 0.000 0.970 100 F CB 1.469 40.514 39.000 0.075 0.000 1.234 100 F HN 0.641 nan 8.300 nan 0.000 0.453 101 R N 4.535 124.968 120.500 -0.111 0.000 2.728 101 R HA 0.343 4.685 4.340 0.004 0.000 0.274 101 R C -1.378 174.896 176.300 -0.045 0.000 1.030 101 R CA -0.752 55.293 56.100 -0.091 0.000 0.876 101 R CB 1.796 32.160 30.300 0.107 0.000 1.259 101 R HN 0.859 nan 8.270 nan 0.000 0.468 102 N N 0.426 119.106 118.700 -0.033 0.000 2.445 102 N HA 0.373 5.116 4.740 0.004 0.000 0.264 102 N C -0.303 175.270 175.510 0.105 0.000 1.227 102 N CA -0.793 52.307 53.050 0.083 0.000 0.963 102 N CB 1.523 40.020 38.487 0.016 0.000 1.188 102 N HN 0.260 nan 8.380 nan 0.000 0.491 103 V N -2.336 117.661 119.914 0.138 0.000 2.769 103 V HA 0.549 4.671 4.120 0.004 0.000 0.312 103 V C -0.284 175.769 176.094 -0.069 0.000 1.061 103 V CA -0.970 61.353 62.300 0.039 0.000 0.931 103 V CB 1.557 33.379 31.823 -0.001 0.000 1.010 103 V HN 0.469 nan 8.190 nan 0.000 0.433 104 V N 5.087 124.921 119.914 -0.134 0.000 2.350 104 V HA 0.595 4.717 4.120 0.004 0.000 0.276 104 V C 0.292 176.332 176.094 -0.091 0.000 1.028 104 V CA 0.073 62.260 62.300 -0.188 0.000 0.860 104 V CB 1.154 32.795 31.823 -0.304 0.000 0.990 104 V HN 1.031 nan 8.190 nan 0.000 0.453 105 V N 2.656 122.528 119.914 -0.069 0.000 3.158 105 V HA 1.031 5.154 4.120 0.004 0.000 0.315 105 V C 0.061 176.153 176.094 -0.003 0.000 1.148 105 V CA -1.059 61.210 62.300 -0.051 0.000 1.042 105 V CB 1.971 33.702 31.823 -0.154 0.000 1.101 105 V HN 0.865 nan 8.190 nan 0.000 0.448 106 A N 0.292 123.129 122.820 0.027 0.000 2.317 106 A HA 0.745 5.067 4.320 0.004 0.000 0.327 106 A C -0.268 177.268 177.584 -0.080 0.000 1.178 106 A CA -0.375 51.669 52.037 0.012 0.000 0.817 106 A CB 0.680 19.708 19.000 0.047 0.000 1.189 106 A HN 1.063 nan 8.150 nan 0.000 0.489 107 c N 1.220 119.770 118.600 -0.084 0.000 2.376 107 c HA 0.724 5.297 4.570 0.004 0.000 0.335 107 c C 0.321 174.355 174.090 -0.095 0.000 1.229 107 c CA -0.309 55.950 56.329 -0.116 0.000 1.867 107 c CB 0.617 43.060 42.510 -0.111 0.000 2.319 107 c HN 0.940 nan 8.230 nan 0.000 0.515 108 E N 1.807 121.942 120.200 -0.108 0.000 2.241 108 E HA 0.284 4.636 4.350 0.004 0.000 0.263 108 E C -0.486 176.056 176.600 -0.098 0.000 0.882 108 E CA -0.295 56.054 56.400 -0.085 0.000 0.769 108 E CB 0.482 30.141 29.700 -0.067 0.000 1.185 108 E HN 0.652 nan 8.360 nan 0.000 0.415 109 N N 3.213 121.865 118.700 -0.081 0.000 2.710 109 N HA -0.233 4.509 4.740 0.004 0.000 0.249 109 N C 0.459 175.904 175.510 -0.110 0.000 1.059 109 N CA 1.575 54.576 53.050 -0.082 0.000 0.720 109 N CB -1.357 37.086 38.487 -0.073 0.000 0.983 109 N HN 0.942 nan 8.380 nan 0.000 0.544 110 G N -1.770 106.959 108.800 -0.118 0.000 2.143 110 G HA2 -0.287 3.675 3.960 0.004 0.000 0.248 110 G HA3 -0.287 3.675 3.960 0.004 0.000 0.248 110 G C -0.220 174.549 174.900 -0.219 0.000 0.991 110 G CA 0.447 45.464 45.100 -0.139 0.000 0.689 110 G HN 0.447 nan 8.290 nan 0.000 0.522 111 L N 1.056 122.120 121.223 -0.265 0.000 2.409 111 L HA 0.453 4.795 4.340 0.004 0.000 0.272 111 L C -2.113 174.550 176.870 -0.344 0.000 0.980 111 L CA -2.478 52.101 54.840 -0.436 0.000 0.826 111 L CB 2.737 44.475 42.059 -0.534 0.000 1.268 111 L HN -0.129 nan 8.230 nan 0.000 0.407 112 P HA -0.006 nan 4.420 nan 0.000 0.267 112 P C 0.224 177.234 177.300 -0.483 0.000 1.209 112 P CA 0.075 62.855 63.100 -0.534 0.000 0.763 112 P CB 1.302 32.492 31.700 -0.850 0.000 0.816 113 V N -0.215 119.513 119.914 -0.311 0.000 3.337 113 V HA 0.404 4.526 4.120 0.004 0.000 0.307 113 V C -0.109 176.061 176.094 0.127 0.000 1.505 113 V CA -0.003 62.272 62.300 -0.042 0.000 1.072 113 V CB -0.974 30.846 31.823 -0.005 0.000 0.929 113 V HN 0.666 nan 8.190 nan 0.000 0.455 114 H N -0.205 118.833 119.070 -0.054 0.000 3.112 114 H HA 0.650 5.208 4.556 0.004 0.000 0.347 114 H C -2.216 173.173 175.328 0.100 0.000 1.188 114 H CA -0.539 55.569 56.048 0.100 0.000 1.240 114 H CB 1.867 31.650 29.762 0.035 0.000 1.920 114 H HN 0.225 nan 8.280 nan 0.000 0.535 115 L N 3.797 124.805 121.223 -0.359 0.000 2.333 115 L HA 0.361 4.704 4.340 0.004 0.000 0.280 115 L C -0.757 175.766 176.870 -0.577 0.000 1.004 115 L CA -0.562 54.078 54.840 -0.333 0.000 0.820 115 L CB 1.298 42.993 42.059 -0.607 0.000 1.247 115 L HN 0.917 nan 8.230 nan 0.000 0.416 116 D N 3.537 123.762 120.400 -0.291 0.000 2.325 116 D HA 0.081 4.723 4.640 0.004 0.000 0.251 116 D C 0.724 176.970 176.300 -0.090 0.000 1.196 116 D CA 0.018 53.918 54.000 -0.166 0.000 0.866 116 D CB 1.129 41.927 40.800 -0.003 0.000 1.101 116 D HN 0.410 nan 8.370 nan 0.000 0.476 117 Q N 2.031 121.801 119.800 -0.050 0.000 2.432 117 Q HA -0.051 4.292 4.340 0.004 0.000 0.205 117 Q C 1.753 177.789 176.000 0.060 0.000 0.945 117 Q CA 0.377 56.221 55.803 0.069 0.000 0.924 117 Q CB 0.055 28.823 28.738 0.049 0.000 1.016 117 Q HN 0.669 nan 8.270 nan 0.000 0.503 118 S N 0.922 116.617 115.700 -0.008 0.000 2.399 118 S HA -0.127 4.346 4.470 0.004 0.000 0.231 118 S C 1.940 176.486 174.600 -0.090 0.000 1.022 118 S CA 1.034 59.221 58.200 -0.020 0.000 0.983 118 S CB -0.789 62.404 63.200 -0.011 0.000 0.803 118 S HN 0.575 nan 8.310 nan 0.000 0.480 119 I N -2.920 117.502 120.570 -0.247 0.000 3.334 119 I HA 0.177 4.350 4.170 0.004 0.000 0.282 119 I C 0.791 176.581 176.117 -0.545 0.000 1.313 119 I CA 0.823 61.870 61.300 -0.423 0.000 1.396 119 I CB -0.558 37.075 38.000 -0.612 0.000 1.054 119 I HN 0.058 nan 8.210 nan 0.000 0.495 120 F N 1.343 121.288 119.950 -0.009 0.000 2.653 120 F HA 0.370 4.899 4.527 0.003 0.000 0.304 120 F C 1.208 177.017 175.800 0.015 0.000 1.092 120 F CA -0.494 57.508 58.000 0.003 0.000 1.279 120 F CB -0.058 38.936 39.000 -0.009 0.000 1.044 120 F HN -0.133 nan 8.300 nan 0.000 0.564 121 R N 1.359 121.929 120.500 0.116 0.000 4.496 121 R HA 0.157 4.500 4.340 0.004 0.000 0.211 121 R C 0.058 176.399 176.300 0.067 0.000 1.738 121 R CA -0.239 55.913 56.100 0.086 0.000 1.528 121 R CB -0.072 30.261 30.300 0.054 0.000 1.414 121 R HN -0.133 nan 8.270 nan 0.000 0.812 122 R N 2.836 123.389 120.500 0.089 0.000 2.242 122 R HA 0.170 4.513 4.340 0.004 0.000 0.334 122 R C -1.216 175.126 176.300 0.069 0.000 1.071 122 R CA -1.199 54.945 56.100 0.073 0.000 0.922 122 R CB 0.515 30.869 30.300 0.089 0.000 1.023 122 R HN 0.454 nan 8.270 nan 0.000 0.458 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.129 63.100 0.049 0.000 0.800 123 P CB 0.000 31.722 31.700 0.036 0.000 0.726