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 3hd4_1_A DATA FIRST_RESID 64 DATA SEQUENCE PHYSWFSGIT QFQKGKEFQF AEGQGVPIAN GIPASEQKGY WYRHNRRSFK DATA SEQUENCE TPDGQQKQLL PRWYFYYLGT GPHAGASYGD SIEGVFWVAN SQADTNTRSD DATA SEQUENCE IVERDPSSHE AIPTRFAPGT VLPQGFYVEG S 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 176.838 177.300 -0.770 0.000 1.155 64 P CA 0.000 62.808 63.100 -0.487 0.000 0.800 64 P CB 0.000 31.511 31.700 -0.315 0.000 0.726 65 H N 0.369 119.119 119.070 -0.533 0.000 2.595 65 H HA 0.344 5.015 4.556 0.192 0.000 0.313 65 H C -0.791 174.324 175.328 -0.354 0.000 1.023 65 H CA -0.435 55.373 56.048 -0.400 0.000 1.218 65 H CB 0.488 30.010 29.762 -0.400 0.000 1.403 65 H HN 0.106 nan 8.280 nan 0.000 0.477 66 Y N 1.227 121.568 120.300 0.069 0.000 2.383 66 Y HA 0.064 4.727 4.550 0.188 0.000 0.344 66 Y C 1.159 177.025 175.900 -0.057 0.000 0.986 66 Y CA -0.148 57.924 58.100 -0.046 0.000 1.175 66 Y CB 1.048 39.405 38.460 -0.171 0.000 1.152 66 Y HN 0.421 nan 8.280 nan 0.000 0.511 67 S N 2.656 118.321 115.700 -0.058 0.000 2.584 67 S HA 0.066 4.650 4.470 0.190 0.000 0.273 67 S C 0.529 175.036 174.600 -0.156 0.000 1.311 67 S CA -0.658 57.376 58.200 -0.276 0.000 1.034 67 S CB 0.468 63.484 63.200 -0.307 0.000 0.939 67 S HN 0.806 nan 8.310 nan 0.000 0.513 68 W N 2.857 124.061 121.300 -0.160 0.000 2.699 68 W HA 0.224 4.997 4.660 0.189 0.000 0.249 68 W C -0.187 175.940 176.519 -0.653 0.000 1.280 68 W CA -0.321 56.773 57.345 -0.419 0.000 1.345 68 W CB 0.109 29.207 29.460 -0.603 0.000 1.128 68 W HN 0.469 nan 8.180 nan 0.000 0.642 69 F N -0.632 119.451 119.950 0.223 0.000 2.603 69 F HA 0.298 4.952 4.527 0.212 0.000 0.317 69 F C 0.759 176.698 175.800 0.232 0.000 1.066 69 F CA -1.898 56.214 58.000 0.186 0.000 0.941 69 F CB 0.640 39.699 39.000 0.098 0.000 1.291 69 F HN -0.469 nan 8.300 nan 0.000 0.472 70 S N 0.398 116.352 115.700 0.424 0.000 2.576 70 S HA 0.521 5.105 4.470 0.190 0.000 0.272 70 S C 0.232 175.086 174.600 0.423 0.000 1.352 70 S CA -0.301 58.124 58.200 0.376 0.000 1.021 70 S CB 0.748 64.119 63.200 0.285 0.000 0.887 70 S HN 0.969 nan 8.310 nan 0.000 0.542 71 G N 0.287 109.271 108.800 0.308 0.000 2.562 71 G HA2 0.563 4.637 3.960 0.190 0.000 0.275 71 G HA3 0.563 4.637 3.960 0.190 0.000 0.275 71 G C -0.589 174.392 174.900 0.134 0.000 1.196 71 G CA -1.088 44.032 45.100 0.034 0.000 0.908 71 G HN 0.800 nan 8.290 nan 0.000 0.524 72 I N 0.494 121.131 120.570 0.112 0.000 2.362 72 I HA 0.246 4.529 4.170 0.190 0.000 0.289 72 I C -0.076 176.099 176.117 0.096 0.000 0.994 72 I CA -0.398 60.967 61.300 0.110 0.000 1.158 72 I CB 2.060 40.101 38.000 0.067 0.000 1.315 72 I HN 0.263 nan 8.210 nan 0.000 0.451 73 T N 5.428 119.919 114.554 -0.105 0.000 2.829 73 T HA 0.220 4.684 4.350 0.190 0.000 0.282 73 T C -0.269 174.345 174.700 -0.144 0.000 0.990 73 T CA -0.440 61.540 62.100 -0.199 0.000 1.028 73 T CB 1.441 69.999 68.868 -0.516 0.000 0.951 73 T HN 0.512 nan 8.240 nan 0.000 0.460 74 Q N 2.010 121.788 119.800 -0.036 0.000 2.279 74 Q HA 0.335 4.789 4.340 0.190 0.000 0.256 74 Q C -0.139 175.712 176.000 -0.249 0.000 0.937 74 Q CA -0.433 55.109 55.803 -0.435 0.000 0.933 74 Q CB 0.313 28.811 28.738 -0.399 0.000 1.189 74 Q HN 0.825 nan 8.270 nan 0.000 0.417 75 F N 1.265 121.033 119.950 -0.302 0.000 2.752 75 F HA 0.334 4.975 4.527 0.189 0.000 0.310 75 F C 0.073 175.799 175.800 -0.124 0.000 1.097 75 F CA -0.573 57.374 58.000 -0.088 0.000 1.238 75 F CB 0.542 39.632 39.000 0.149 0.000 1.061 75 F HN 0.417 nan 8.300 nan 0.000 0.591 76 Q N 2.722 122.079 119.800 -0.738 0.000 2.357 76 Q HA 0.278 4.732 4.340 0.190 0.000 0.266 76 Q C -0.779 174.992 176.000 -0.383 0.000 1.021 76 Q CA -0.631 54.885 55.803 -0.478 0.000 0.784 76 Q CB 1.245 29.630 28.738 -0.588 0.000 1.243 76 Q HN 0.211 nan 8.270 nan 0.000 0.465 77 K N 1.171 121.449 120.400 -0.203 0.000 2.485 77 K HA 0.109 4.543 4.320 0.190 0.000 0.277 77 K C 0.753 177.275 176.600 -0.129 0.000 0.990 77 K CA 1.230 57.432 56.287 -0.142 0.000 0.994 77 K CB 0.381 32.838 32.500 -0.072 0.000 0.906 77 K HN 0.980 nan 8.250 nan 0.000 0.488 78 G N 1.561 110.308 108.800 -0.089 0.000 2.175 78 G HA2 -0.200 3.874 3.960 0.190 0.000 0.244 78 G HA3 -0.200 3.874 3.960 0.190 0.000 0.244 78 G C -0.249 174.614 174.900 -0.061 0.000 0.982 78 G CA -0.140 44.926 45.100 -0.057 0.000 0.641 78 G HN 0.406 nan 8.290 nan 0.000 0.527 79 K N 0.817 121.158 120.400 -0.099 0.000 2.183 79 K HA 0.532 4.966 4.320 0.190 0.000 0.274 79 K C -0.010 176.641 176.600 0.085 0.000 1.009 79 K CA -0.693 55.557 56.287 -0.062 0.000 0.888 79 K CB 1.741 34.141 32.500 -0.168 0.000 1.078 79 K HN 0.281 nan 8.250 nan 0.000 0.459 80 E N 1.683 121.898 120.200 0.025 0.000 2.289 80 E HA 0.100 4.564 4.350 0.190 0.000 0.278 80 E C -1.105 175.386 176.600 -0.181 0.000 1.032 80 E CA -0.386 56.016 56.400 0.003 0.000 0.854 80 E CB 0.322 29.994 29.700 -0.046 0.000 1.046 80 E HN 0.313 nan 8.360 nan 0.000 0.409 81 F N 4.963 124.627 119.950 -0.477 0.000 2.502 81 F HA 0.217 4.850 4.527 0.177 0.000 0.371 81 F C -0.334 174.676 175.800 -1.316 0.000 1.083 81 F CA 0.248 57.487 58.000 -1.269 0.000 1.174 81 F CB 0.102 37.981 39.000 -1.867 0.000 1.096 81 F HN 0.422 nan 8.300 nan 0.000 0.545 82 Q N 4.266 122.970 119.800 -1.827 0.000 2.702 82 Q HA 0.583 5.037 4.340 0.190 0.000 0.289 82 Q C -2.171 172.907 176.000 -1.537 0.000 0.923 82 Q CA -0.852 53.852 55.803 -1.833 0.000 0.787 82 Q CB 1.467 29.676 28.738 -0.881 0.000 1.476 82 Q HN 0.466 nan 8.270 nan 0.000 0.402 83 F N 0.101 119.603 119.950 -0.748 0.000 2.603 83 F HA 0.890 5.568 4.527 0.252 0.000 0.317 83 F C 0.049 175.828 175.800 -0.035 0.000 1.066 83 F CA -0.880 56.911 58.000 -0.348 0.000 0.941 83 F CB 2.213 41.077 39.000 -0.227 0.000 1.291 83 F HN 0.844 nan 8.300 nan 0.000 0.472 84 A N 0.876 123.782 122.820 0.144 0.000 2.425 84 A HA 0.207 4.641 4.320 0.190 0.000 0.242 84 A C 0.094 177.790 177.584 0.187 0.000 1.077 84 A CA -0.352 51.762 52.037 0.129 0.000 0.781 84 A CB 0.068 19.103 19.000 0.058 0.000 1.020 84 A HN 0.802 nan 8.150 nan 0.000 0.494 85 E N 0.434 120.732 120.200 0.164 0.000 2.465 85 E HA 0.313 4.776 4.350 0.190 0.000 0.260 85 E C 1.212 177.887 176.600 0.124 0.000 0.980 85 E CA 1.004 57.502 56.400 0.163 0.000 0.927 85 E CB -0.008 29.769 29.700 0.128 0.000 0.934 85 E HN 1.415 nan 8.360 nan 0.000 0.459 86 G N 3.472 112.351 108.800 0.132 0.000 2.234 86 G HA2 -0.263 3.810 3.960 0.190 0.000 0.235 86 G HA3 -0.263 3.810 3.960 0.190 0.000 0.235 86 G C 0.158 175.103 174.900 0.074 0.000 0.997 86 G CA 0.271 45.425 45.100 0.090 0.000 0.623 86 G HN 0.567 nan 8.290 nan 0.000 0.514 87 Q N -1.142 118.708 119.800 0.083 0.000 2.306 87 Q HA 0.554 5.008 4.340 0.190 0.000 0.269 87 Q C 1.037 176.965 176.000 -0.120 0.000 1.053 87 Q CA -0.302 55.504 55.803 0.005 0.000 0.879 87 Q CB 1.930 30.684 28.738 0.026 0.000 1.344 87 Q HN 1.276 nan 8.270 nan 0.000 0.464 88 G N -0.442 108.093 108.800 -0.442 0.000 2.201 88 G HA2 -0.208 3.865 3.960 0.190 0.000 0.212 88 G HA3 -0.208 3.865 3.960 0.190 0.000 0.212 88 G C -0.155 174.627 174.900 -0.196 0.000 0.994 88 G CA -0.157 44.292 45.100 -1.085 0.000 0.644 88 G HN 0.387 nan 8.290 nan 0.000 0.508 89 V N 2.673 122.524 119.914 -0.104 0.000 2.461 89 V HA 0.435 4.669 4.120 0.190 0.000 0.275 89 V C -1.536 174.277 176.094 -0.469 0.000 1.047 89 V CA -1.473 60.600 62.300 -0.379 0.000 0.955 89 V CB 1.302 32.975 31.823 -0.250 0.000 0.988 89 V HN 0.107 nan 8.190 nan 0.000 0.471 90 P HA 0.113 nan 4.420 nan 0.000 0.265 90 P C -0.211 176.665 177.300 -0.705 0.000 1.187 90 P CA 0.156 62.578 63.100 -1.131 0.000 0.766 90 P CB 0.282 30.783 31.700 -1.998 0.000 0.820 91 I N -0.340 119.972 120.570 -0.430 0.000 2.440 91 I HA 0.794 5.077 4.170 0.190 0.000 0.294 91 I C -0.329 175.755 176.117 -0.055 0.000 0.995 91 I CA -0.890 60.306 61.300 -0.174 0.000 1.306 91 I CB 1.614 39.561 38.000 -0.088 0.000 1.407 91 I HN 0.217 nan 8.210 nan 0.000 0.501 92 A N 4.564 127.408 122.820 0.039 0.000 2.486 92 A HA 0.448 4.882 4.320 0.190 0.000 0.300 92 A C -0.694 176.908 177.584 0.030 0.000 1.048 92 A CA -0.859 51.237 52.037 0.098 0.000 0.696 92 A CB 1.140 20.278 19.000 0.230 0.000 1.278 92 A HN 0.799 nan 8.150 nan 0.000 0.405 93 N N 0.452 119.161 118.700 0.015 0.000 2.356 93 N HA 0.257 5.110 4.740 0.190 0.000 0.252 93 N C 1.282 176.770 175.510 -0.037 0.000 1.241 93 N CA 2.217 55.263 53.050 -0.007 0.000 0.861 93 N CB 0.860 39.346 38.487 -0.002 0.000 1.075 93 N HN 1.621 nan 8.380 nan 0.000 0.461 94 G N 1.529 110.304 108.800 -0.042 0.000 2.195 94 G HA2 -0.217 3.857 3.960 0.190 0.000 0.246 94 G HA3 -0.217 3.857 3.960 0.190 0.000 0.246 94 G C -0.009 174.839 174.900 -0.088 0.000 0.984 94 G CA -0.320 44.739 45.100 -0.068 0.000 0.633 94 G HN 0.522 nan 8.290 nan 0.000 0.525 95 I N 2.752 123.282 120.570 -0.068 0.000 2.354 95 I HA 0.353 4.637 4.170 0.190 0.000 0.286 95 I C -1.804 174.296 176.117 -0.028 0.000 1.007 95 I CA -2.538 58.721 61.300 -0.069 0.000 1.167 95 I CB 0.863 38.844 38.000 -0.031 0.000 1.320 95 I HN -0.067 nan 8.210 nan 0.000 0.458 96 P HA 0.224 nan 4.420 nan 0.000 0.274 96 P C 0.742 178.045 177.300 0.005 0.000 1.237 96 P CA -0.381 62.710 63.100 -0.015 0.000 0.793 96 P CB 1.031 32.718 31.700 -0.021 0.000 0.977 97 A N 1.907 124.733 122.820 0.009 0.000 1.986 97 A HA -0.208 4.226 4.320 0.190 0.000 0.220 97 A C 2.109 179.710 177.584 0.027 0.000 1.171 97 A CA 2.277 54.326 52.037 0.020 0.000 0.640 97 A CB -1.667 17.340 19.000 0.013 0.000 0.811 97 A HN 0.673 nan 8.150 nan 0.000 0.451 98 S N -0.696 115.013 115.700 0.015 0.000 2.474 98 S HA -0.073 4.511 4.470 0.190 0.000 0.235 98 S C 1.164 175.782 174.600 0.030 0.000 0.997 98 S CA 1.178 59.387 58.200 0.014 0.000 0.949 98 S CB -0.118 63.083 63.200 0.001 0.000 0.766 98 S HN 0.539 nan 8.310 nan 0.000 0.517 99 E N 1.067 121.290 120.200 0.038 0.000 2.463 99 E HA 0.157 4.621 4.350 0.190 0.000 0.193 99 E C -0.046 176.680 176.600 0.211 0.000 1.041 99 E CA 0.046 56.483 56.400 0.063 0.000 0.879 99 E CB 0.054 29.725 29.700 -0.048 0.000 0.997 99 E HN 0.704 nan 8.360 nan 0.000 0.478 100 Q N 1.893 121.801 119.800 0.181 0.000 2.678 100 Q HA 0.115 4.569 4.340 0.190 0.000 0.222 100 Q C -0.390 175.756 176.000 0.243 0.000 1.281 100 Q CA 0.203 56.140 55.803 0.224 0.000 0.994 100 Q CB -0.048 28.749 28.738 0.097 0.000 1.452 100 Q HN 0.071 nan 8.270 nan 0.000 0.570 101 K N -0.443 120.196 120.400 0.397 0.000 2.543 101 K HA 0.826 5.260 4.320 0.190 0.000 0.255 101 K C -0.534 176.403 176.600 0.562 0.000 0.934 101 K CA -0.955 55.571 56.287 0.397 0.000 0.810 101 K CB 1.913 34.541 32.500 0.213 0.000 1.315 101 K HN 0.371 nan 8.250 nan 0.000 0.433 102 G N 1.289 110.478 108.800 0.650 0.000 2.360 102 G HA2 0.359 4.433 3.960 0.190 0.000 0.276 102 G HA3 0.359 4.433 3.960 0.190 0.000 0.276 102 G C -2.217 172.960 174.900 0.461 0.000 1.256 102 G CA -0.504 44.832 45.100 0.394 0.000 0.890 102 G HN 0.828 nan 8.290 nan 0.000 0.486 103 Y N -2.674 117.487 120.300 -0.231 0.000 2.571 103 Y HA 0.765 5.422 4.550 0.177 0.000 0.341 103 Y C -1.530 174.285 175.900 -0.142 0.000 1.076 103 Y CA -2.243 55.740 58.100 -0.195 0.000 1.029 103 Y CB 1.104 39.074 38.460 -0.815 0.000 1.308 103 Y HN 0.609 nan 8.280 nan 0.000 0.461 104 W N 2.424 123.970 121.300 0.411 0.000 2.365 104 W HA 0.503 5.251 4.660 0.147 0.000 0.316 104 W C -1.112 175.793 176.519 0.643 0.000 1.164 104 W CA -0.430 57.218 57.345 0.505 0.000 1.204 104 W CB 1.124 30.907 29.460 0.539 0.000 1.213 104 W HN 0.566 nan 8.180 nan 0.000 0.539 105 Y N 3.675 124.358 120.300 0.638 0.000 2.350 105 Y HA 0.453 5.113 4.550 0.184 0.000 0.338 105 Y C -0.253 175.657 175.900 0.016 0.000 0.961 105 Y CA -1.929 56.398 58.100 0.378 0.000 1.100 105 Y CB 0.905 39.638 38.460 0.454 0.000 1.179 105 Y HN 0.429 nan 8.280 nan 0.000 0.454 106 R N 5.461 125.253 120.500 -1.180 0.000 2.234 106 R HA 0.141 4.595 4.340 0.190 0.000 0.324 106 R C -0.953 174.721 176.300 -1.043 0.000 1.054 106 R CA -0.403 54.768 56.100 -1.550 0.000 0.912 106 R CB 0.224 29.330 30.300 -1.990 0.000 1.030 106 R HN 0.789 nan 8.270 nan 0.000 0.455 107 H N 4.180 122.898 119.070 -0.587 0.000 2.911 107 H HA 0.108 4.777 4.556 0.188 0.000 0.273 107 H C -0.886 174.286 175.328 -0.260 0.000 1.157 107 H CA 0.057 55.952 56.048 -0.255 0.000 1.402 107 H CB 0.327 30.161 29.762 0.120 0.000 1.463 107 H HN 0.569 nan 8.280 nan 0.000 0.475 108 N N 1.982 120.520 118.700 -0.269 0.000 2.518 108 N HA 0.200 5.054 4.740 0.190 0.000 0.284 108 N C 0.023 175.490 175.510 -0.072 0.000 1.230 108 N CA -0.493 52.455 53.050 -0.170 0.000 0.941 108 N CB 0.739 39.090 38.487 -0.227 0.000 1.219 108 N HN 0.418 nan 8.380 nan 0.000 0.560 109 R N -0.469 120.009 120.500 -0.036 0.000 3.641 109 R HA -0.181 4.273 4.340 0.190 0.000 0.286 109 R C -0.780 175.551 176.300 0.052 0.000 1.153 109 R CA 0.448 56.547 56.100 -0.002 0.000 0.775 109 R CB -2.270 28.015 30.300 -0.026 0.000 1.215 109 R HN 0.634 nan 8.270 nan 0.000 0.474 110 R N 0.148 120.701 120.500 0.090 0.000 2.594 110 R HA 0.432 4.886 4.340 0.190 0.000 0.272 110 R C 0.162 176.527 176.300 0.108 0.000 1.074 110 R CA 0.181 56.363 56.100 0.137 0.000 1.105 110 R CB 0.954 31.345 30.300 0.151 0.000 1.008 110 R HN 0.049 nan 8.270 nan 0.000 0.472 111 S N 0.707 116.482 115.700 0.125 0.000 2.625 111 S HA 0.548 5.132 4.470 0.190 0.000 0.271 111 S C -1.765 172.953 174.600 0.197 0.000 1.161 111 S CA -0.707 57.572 58.200 0.131 0.000 0.820 111 S CB 1.531 64.781 63.200 0.084 0.000 1.137 111 S HN 0.480 nan 8.310 nan 0.000 0.470 112 F N 1.430 121.401 119.950 0.035 0.000 2.569 112 F HA 0.630 5.270 4.527 0.189 0.000 0.312 112 F C -0.243 175.573 175.800 0.026 0.000 1.109 112 F CA -0.452 57.567 58.000 0.032 0.000 0.919 112 F CB 0.936 39.955 39.000 0.032 0.000 1.211 112 F HN 0.557 nan 8.300 nan 0.000 0.446 113 K N 3.305 123.397 120.400 -0.513 0.000 2.263 113 K HA 0.515 4.949 4.320 0.190 0.000 0.282 113 K C 0.132 176.550 176.600 -0.303 0.000 1.089 113 K CA -0.114 55.991 56.287 -0.303 0.000 0.907 113 K CB -0.454 31.883 32.500 -0.273 0.000 1.148 113 K HN 0.809 nan 8.250 nan 0.000 0.470 114 T N 0.584 115.179 114.554 0.068 0.000 2.856 114 T HA 0.206 4.669 4.350 0.190 0.000 0.306 114 T C -1.383 173.361 174.700 0.073 0.000 1.062 114 T CA -0.894 61.327 62.100 0.200 0.000 1.083 114 T CB 0.876 69.862 68.868 0.196 0.000 0.984 114 T HN 0.353 nan 8.240 nan 0.000 0.542 115 P HA -0.137 nan 4.420 nan 0.000 0.217 115 P C 0.784 178.103 177.300 0.031 0.000 1.148 115 P CA 1.561 64.692 63.100 0.053 0.000 0.834 115 P CB -0.035 31.707 31.700 0.070 0.000 0.783 116 D N -2.110 118.313 120.400 0.039 0.000 2.232 116 D HA 0.122 4.876 4.640 0.190 0.000 0.220 116 D C 1.511 177.821 176.300 0.017 0.000 0.982 116 D CA 1.356 55.372 54.000 0.026 0.000 0.892 116 D CB -0.964 39.854 40.800 0.030 0.000 1.040 116 D HN 0.178 nan 8.370 nan 0.000 0.463 117 G N -0.988 107.825 108.800 0.022 0.000 4.569 117 G HA2 -0.075 3.999 3.960 0.190 0.000 0.221 117 G HA3 -0.075 3.999 3.960 0.190 0.000 0.221 117 G C -0.703 174.211 174.900 0.023 0.000 0.778 117 G CA -0.697 44.411 45.100 0.013 0.000 1.115 117 G HN 0.151 nan 8.290 nan 0.000 0.774 118 Q N 0.825 120.649 119.800 0.040 0.000 2.271 118 Q HA 0.306 4.760 4.340 0.190 0.000 0.273 118 Q C 0.375 176.410 176.000 0.057 0.000 1.051 118 Q CA 0.230 56.062 55.803 0.049 0.000 0.901 118 Q CB 0.900 29.676 28.738 0.063 0.000 1.174 118 Q HN 0.469 nan 8.270 nan 0.000 0.385 119 Q N 3.168 122.995 119.800 0.045 0.000 2.344 119 Q HA 0.045 4.499 4.340 0.190 0.000 0.253 119 Q C -0.874 175.170 176.000 0.073 0.000 1.050 119 Q CA -0.143 55.690 55.803 0.050 0.000 0.912 119 Q CB 0.470 29.227 28.738 0.030 0.000 1.258 119 Q HN 0.314 nan 8.270 nan 0.000 0.443 120 K N 4.300 124.771 120.400 0.118 0.000 2.285 120 K HA 0.128 4.562 4.320 0.190 0.000 0.286 120 K C -0.621 176.047 176.600 0.113 0.000 1.072 120 K CA -0.268 56.093 56.287 0.124 0.000 0.913 120 K CB 0.704 33.312 32.500 0.180 0.000 1.067 120 K HN 0.648 nan 8.250 nan 0.000 0.479 121 Q N 4.067 123.913 119.800 0.078 0.000 2.314 121 Q HA 0.230 4.683 4.340 0.190 0.000 0.258 121 Q C -0.494 175.547 176.000 0.069 0.000 0.954 121 Q CA -0.138 55.706 55.803 0.068 0.000 0.890 121 Q CB 1.132 29.898 28.738 0.046 0.000 1.210 121 Q HN 0.514 nan 8.270 nan 0.000 0.410 122 L N 2.342 123.610 121.223 0.075 0.000 2.330 122 L HA 0.503 4.956 4.340 0.190 0.000 0.271 122 L C -0.093 176.808 176.870 0.053 0.000 1.013 122 L CA -0.848 54.033 54.840 0.068 0.000 0.816 122 L CB 1.077 43.187 42.059 0.085 0.000 1.287 122 L HN 0.398 nan 8.230 nan 0.000 0.435 123 L N 1.666 122.915 121.223 0.044 0.000 2.466 123 L HA 0.340 4.793 4.340 0.190 0.000 0.257 123 L C -2.055 174.835 176.870 0.034 0.000 1.189 123 L CA -1.672 53.184 54.840 0.027 0.000 0.813 123 L CB 0.571 42.632 42.059 0.002 0.000 1.118 123 L HN 0.272 nan 8.230 nan 0.000 0.471 124 P HA 0.115 nan 4.420 nan 0.000 0.269 124 P C -1.143 176.189 177.300 0.052 0.000 1.215 124 P CA -0.089 63.018 63.100 0.012 0.000 0.780 124 P CB 0.510 32.210 31.700 -0.000 0.000 0.898 125 R N 1.797 122.284 120.500 -0.021 0.000 2.621 125 R HA 0.474 4.928 4.340 0.190 0.000 0.292 125 R C -1.573 174.625 176.300 -0.170 0.000 0.969 125 R CA -0.650 55.427 56.100 -0.038 0.000 0.887 125 R CB 0.876 31.110 30.300 -0.109 0.000 1.180 125 R HN 0.405 nan 8.270 nan 0.000 0.450 126 W N 3.290 124.440 121.300 -0.250 0.000 2.573 126 W HA 0.431 5.207 4.660 0.193 0.000 0.326 126 W C -0.954 175.569 176.519 0.007 0.000 1.049 126 W CA -0.205 57.054 57.345 -0.144 0.000 1.220 126 W CB 1.173 30.361 29.460 -0.454 0.000 1.373 126 W HN 0.418 nan 8.180 nan 0.000 0.507 127 Y N 2.037 122.735 120.300 0.663 0.000 2.499 127 Y HA 0.454 5.116 4.550 0.186 0.000 0.347 127 Y C -0.531 175.405 175.900 0.060 0.000 0.987 127 Y CA -1.532 56.837 58.100 0.448 0.000 1.044 127 Y CB 1.482 40.081 38.460 0.232 0.000 1.245 127 Y HN 0.260 nan 8.280 nan 0.000 0.461 128 F N 2.979 122.592 119.950 -0.561 0.000 2.394 128 F HA 0.571 5.186 4.527 0.148 0.000 0.340 128 F C -1.544 173.657 175.800 -0.998 0.000 1.105 128 F CA -0.989 56.309 58.000 -1.169 0.000 1.124 128 F CB 0.381 38.357 39.000 -1.706 0.000 1.145 128 F HN 0.360 nan 8.300 nan 0.000 0.505 129 Y N 4.662 123.938 120.300 -1.707 0.000 2.425 129 Y HA 0.376 5.037 4.550 0.185 0.000 0.344 129 Y C -0.922 174.077 175.900 -1.502 0.000 0.969 129 Y CA -1.025 56.312 58.100 -1.272 0.000 1.052 129 Y CB 0.986 38.823 38.460 -1.038 0.000 1.215 129 Y HN 0.456 nan 8.280 nan 0.000 0.451 130 Y N 2.165 122.224 120.300 -0.402 0.000 2.578 130 Y HA 0.091 4.750 4.550 0.180 0.000 0.339 130 Y C 0.349 176.304 175.900 0.092 0.000 1.231 130 Y CA -0.236 57.831 58.100 -0.055 0.000 1.461 130 Y CB 0.326 38.901 38.460 0.191 0.000 1.323 130 Y HN 0.479 nan 8.280 nan 0.000 0.590 131 L N 2.953 124.426 121.223 0.416 0.000 2.601 131 L HA 0.230 4.684 4.340 0.190 0.000 0.277 131 L C 1.092 178.180 176.870 0.364 0.000 1.219 131 L CA 1.372 56.501 54.840 0.481 0.000 0.915 131 L CB -0.347 41.983 42.059 0.451 0.000 1.160 131 L HN 0.873 nan 8.230 nan 0.000 0.494 132 G N 1.866 110.883 108.800 0.362 0.000 2.157 132 G HA2 -0.243 3.831 3.960 0.190 0.000 0.248 132 G HA3 -0.243 3.831 3.960 0.190 0.000 0.248 132 G C 0.263 175.292 174.900 0.215 0.000 0.979 132 G CA 0.458 45.704 45.100 0.243 0.000 0.650 132 G HN 1.146 nan 8.290 nan 0.000 0.529 133 T N -2.689 112.021 114.554 0.260 0.000 2.907 133 T HA 0.951 5.414 4.350 0.190 0.000 0.290 133 T C 0.920 175.682 174.700 0.103 0.000 1.066 133 T CA 0.584 62.804 62.100 0.201 0.000 1.012 133 T CB 2.333 71.368 68.868 0.277 0.000 1.184 133 T HN 2.295 nan 8.240 nan 0.000 0.522 134 G N 1.537 110.308 108.800 -0.050 0.000 2.681 134 G HA2 -0.083 3.991 3.960 0.190 0.000 0.220 134 G HA3 -0.083 3.991 3.960 0.190 0.000 0.220 134 G C -2.186 172.163 174.900 -0.919 0.000 1.353 134 G CA -0.231 44.501 45.100 -0.612 0.000 0.872 134 G HN 0.731 nan 8.290 nan 0.000 0.557 135 P HA -0.024 nan 4.420 nan 0.000 0.218 135 P C 0.823 177.510 177.300 -1.021 0.000 1.148 135 P CA 1.605 63.762 63.100 -1.572 0.000 0.822 135 P CB -0.046 30.566 31.700 -1.814 0.000 0.784 136 H N -1.787 116.994 119.070 -0.483 0.000 2.502 136 H HA 0.454 5.123 4.556 0.188 0.000 0.268 136 H C 1.308 176.526 175.328 -0.183 0.000 1.177 136 H CA -0.266 55.568 56.048 -0.357 0.000 0.961 136 H CB 0.067 29.488 29.762 -0.569 0.000 1.737 136 H HN 0.025 nan 8.280 nan 0.000 0.569 137 A N 0.392 123.191 122.820 -0.036 0.000 2.076 137 A HA -0.085 4.349 4.320 0.190 0.000 0.220 137 A C 2.435 180.075 177.584 0.092 0.000 1.160 137 A CA 1.592 53.676 52.037 0.077 0.000 0.653 137 A CB -0.403 18.625 19.000 0.046 0.000 0.801 137 A HN 0.481 nan 8.150 nan 0.000 0.455 138 G N -1.324 107.511 108.800 0.058 0.000 2.939 138 G HA2 0.415 4.489 3.960 0.190 0.000 0.210 138 G HA3 0.415 4.489 3.960 0.190 0.000 0.210 138 G C 0.611 175.553 174.900 0.071 0.000 1.160 138 G CA 0.582 45.717 45.100 0.060 0.000 0.770 138 G HN 0.752 nan 8.290 nan 0.000 0.543 139 A N 0.297 123.178 122.820 0.103 0.000 2.351 139 A HA 0.664 5.098 4.320 0.190 0.000 0.257 139 A C 0.480 178.114 177.584 0.084 0.000 1.087 139 A CA -0.148 51.955 52.037 0.110 0.000 0.798 139 A CB 0.622 19.730 19.000 0.180 0.000 1.033 139 A HN 0.184 nan 8.150 nan 0.000 0.488 140 S N -0.065 115.605 115.700 -0.050 0.000 2.585 140 S HA 0.356 4.940 4.470 0.190 0.000 0.277 140 S C -0.365 173.879 174.600 -0.592 0.000 1.241 140 S CA -0.228 57.870 58.200 -0.171 0.000 1.041 140 S CB 0.437 63.559 63.200 -0.129 0.000 0.987 140 S HN 0.531 nan 8.310 nan 0.000 0.512 141 Y N 1.842 121.683 120.300 -0.765 0.000 2.805 141 Y HA 0.248 4.883 4.550 0.141 0.000 0.331 141 Y C 1.431 176.587 175.900 -1.240 0.000 1.241 141 Y CA 1.805 59.121 58.100 -1.307 0.000 1.546 141 Y CB -0.229 37.906 38.460 -0.541 0.000 1.248 141 Y HN 0.959 nan 8.280 nan 0.000 0.559 142 G N 3.373 110.739 108.800 -2.390 0.000 2.213 142 G HA2 -0.284 3.790 3.960 0.190 0.000 0.236 142 G HA3 -0.284 3.790 3.960 0.190 0.000 0.236 142 G C -0.119 174.458 174.900 -0.539 0.000 0.991 142 G CA -0.073 44.330 45.100 -1.163 0.000 0.629 142 G HN 0.640 nan 8.290 nan 0.000 0.517 143 D N 1.008 121.130 120.400 -0.464 0.000 2.533 143 D HA 0.365 5.119 4.640 0.190 0.000 0.236 143 D C 0.604 176.999 176.300 0.160 0.000 1.137 143 D CA 1.000 54.965 54.000 -0.058 0.000 0.867 143 D CB 1.230 42.035 40.800 0.009 0.000 1.170 143 D HN 0.207 nan 8.370 nan 0.000 0.474 144 S N 2.566 118.307 115.700 0.068 0.000 2.416 144 S HA 0.443 5.027 4.470 0.190 0.000 0.287 144 S C -0.291 174.330 174.600 0.036 0.000 1.139 144 S CA -0.619 57.628 58.200 0.078 0.000 1.058 144 S CB -0.340 62.887 63.200 0.045 0.000 0.967 144 S HN 0.282 nan 8.310 nan 0.000 0.495 145 I N 3.999 124.579 120.570 0.016 0.000 2.534 145 I HA 0.287 4.571 4.170 0.190 0.000 0.288 145 I C -0.007 176.094 176.117 -0.027 0.000 1.077 145 I CA -0.684 60.575 61.300 -0.068 0.000 1.051 145 I CB 2.096 39.931 38.000 -0.276 0.000 1.234 145 I HN 0.513 nan 8.210 nan 0.000 0.425 146 E N 4.196 124.393 120.200 -0.005 0.000 2.465 146 E HA 0.170 4.634 4.350 0.190 0.000 0.260 146 E C 0.945 177.533 176.600 -0.020 0.000 0.980 146 E CA 0.962 57.372 56.400 0.017 0.000 0.927 146 E CB 0.456 30.160 29.700 0.007 0.000 0.934 146 E HN 0.994 nan 8.360 nan 0.000 0.459 147 G N 1.917 110.724 108.800 0.012 0.000 2.141 147 G HA2 -0.245 3.829 3.960 0.190 0.000 0.242 147 G HA3 -0.245 3.829 3.960 0.190 0.000 0.242 147 G C -0.069 174.807 174.900 -0.040 0.000 0.982 147 G CA -0.002 44.983 45.100 -0.191 0.000 0.662 147 G HN 0.402 nan 8.290 nan 0.000 0.527 148 V N 0.309 120.313 119.914 0.150 0.000 2.531 148 V HA 0.729 4.963 4.120 0.190 0.000 0.301 148 V C -0.754 175.450 176.094 0.184 0.000 1.034 148 V CA -0.835 61.529 62.300 0.107 0.000 0.865 148 V CB 1.844 33.460 31.823 -0.345 0.000 0.995 148 V HN 0.397 nan 8.190 nan 0.000 0.424 149 F N 4.486 124.547 119.950 0.186 0.000 2.507 149 F HA 0.646 5.274 4.527 0.168 0.000 0.328 149 F C -0.798 175.116 175.800 0.189 0.000 1.136 149 F CA -0.926 57.199 58.000 0.208 0.000 0.930 149 F CB 1.218 40.437 39.000 0.365 0.000 1.166 149 F HN 0.473 nan 8.300 nan 0.000 0.436 150 W N 6.796 127.887 121.300 -0.348 0.000 2.315 150 W HA 0.585 5.327 4.660 0.137 0.000 0.316 150 W C -0.721 175.799 176.519 0.001 0.000 1.211 150 W CA -0.662 56.539 57.345 -0.240 0.000 1.201 150 W CB 1.411 30.347 29.460 -0.873 0.000 1.184 150 W HN 0.452 nan 8.180 nan 0.000 0.544 151 V N 0.408 120.716 119.914 0.657 0.000 2.925 151 V HA 0.996 5.230 4.120 0.190 0.000 0.311 151 V C -0.643 175.826 176.094 0.626 0.000 1.104 151 V CA -1.435 61.242 62.300 0.627 0.000 0.954 151 V CB 1.320 33.494 31.823 0.585 0.000 1.022 151 V HN 0.850 nan 8.190 nan 0.000 0.427 152 A N 2.339 125.398 122.820 0.398 0.000 2.594 152 A HA 0.632 5.065 4.320 0.190 0.000 0.296 152 A C -0.783 176.874 177.584 0.122 0.000 1.061 152 A CA -0.632 51.536 52.037 0.219 0.000 0.689 152 A CB 1.565 20.575 19.000 0.016 0.000 1.280 152 A HN 1.073 nan 8.150 nan 0.000 0.406 153 N N 0.718 119.467 118.700 0.081 0.000 2.482 153 N HA 0.047 4.901 4.740 0.190 0.000 0.260 153 N C 1.485 177.010 175.510 0.026 0.000 1.236 153 N CA 0.694 53.773 53.050 0.048 0.000 0.938 153 N CB 1.226 39.736 38.487 0.039 0.000 1.128 153 N HN 0.836 nan 8.380 nan 0.000 0.448 154 S N 1.845 117.558 115.700 0.022 0.000 2.442 154 S HA -0.110 4.474 4.470 0.190 0.000 0.236 154 S C 1.124 175.723 174.600 -0.003 0.000 1.007 154 S CA 0.764 58.969 58.200 0.009 0.000 0.965 154 S CB 0.036 63.244 63.200 0.014 0.000 0.773 154 S HN 0.604 nan 8.310 nan 0.000 0.504 155 Q N 1.147 120.949 119.800 0.002 0.000 2.444 155 Q HA 0.446 4.900 4.340 0.190 0.000 0.206 155 Q C 0.686 176.682 176.000 -0.006 0.000 0.948 155 Q CA 0.527 56.329 55.803 -0.001 0.000 0.946 155 Q CB -0.312 28.428 28.738 0.004 0.000 1.027 155 Q HN 0.739 nan 8.270 nan 0.000 0.513 156 A N 1.314 124.128 122.820 -0.010 0.000 2.316 156 A HA 0.258 4.692 4.320 0.190 0.000 0.284 156 A C -0.429 177.123 177.584 -0.053 0.000 1.115 156 A CA -0.510 51.518 52.037 -0.016 0.000 0.812 156 A CB 0.509 19.511 19.000 0.004 0.000 1.064 156 A HN -0.039 nan 8.150 nan 0.000 0.489 157 D N 2.001 122.374 120.400 -0.046 0.000 2.428 157 D HA 0.203 4.957 4.640 0.190 0.000 0.221 157 D C 1.351 177.595 176.300 -0.093 0.000 1.123 157 D CA 0.319 54.281 54.000 -0.064 0.000 0.869 157 D CB 0.703 41.482 40.800 -0.035 0.000 1.032 157 D HN 0.497 nan 8.370 nan 0.000 0.506 158 T N 0.636 115.076 114.554 -0.190 0.000 3.163 158 T HA -0.024 4.439 4.350 0.190 0.000 0.260 158 T C 1.028 175.646 174.700 -0.137 0.000 1.156 158 T CA 0.145 62.070 62.100 -0.293 0.000 1.072 158 T CB -0.048 68.335 68.868 -0.808 0.000 0.937 158 T HN 0.198 nan 8.240 nan 0.000 0.528 159 N N 1.948 120.598 118.700 -0.083 0.000 2.412 159 N HA 0.049 4.902 4.740 0.190 0.000 0.184 159 N C 0.537 176.040 175.510 -0.013 0.000 1.101 159 N CA 0.653 53.678 53.050 -0.042 0.000 0.881 159 N CB 0.426 38.890 38.487 -0.038 0.000 0.969 159 N HN 0.746 nan 8.380 nan 0.000 0.459 160 T N -1.525 113.028 114.554 -0.001 0.000 2.893 160 T HA 0.515 4.979 4.350 0.190 0.000 0.291 160 T C 0.181 174.913 174.700 0.053 0.000 1.028 160 T CA -1.105 61.008 62.100 0.021 0.000 0.995 160 T CB 2.364 71.240 68.868 0.013 0.000 1.051 160 T HN 0.124 nan 8.240 nan 0.000 0.470 161 R N 1.184 121.724 120.500 0.067 0.000 2.738 161 R HA 0.477 4.931 4.340 0.190 0.000 0.268 161 R C 0.377 176.736 176.300 0.098 0.000 1.062 161 R CA -0.653 55.509 56.100 0.103 0.000 1.158 161 R CB 0.126 30.484 30.300 0.097 0.000 1.046 161 R HN 0.578 nan 8.270 nan 0.000 0.493 162 S N -0.247 115.535 115.700 0.136 0.000 2.572 162 S HA -0.018 4.566 4.470 0.190 0.000 0.279 162 S C 0.136 174.759 174.600 0.039 0.000 1.341 162 S CA -0.535 57.725 58.200 0.100 0.000 1.043 162 S CB 0.629 63.928 63.200 0.165 0.000 0.887 162 S HN 0.704 nan 8.310 nan 0.000 0.516 163 D N 1.776 122.163 120.400 -0.020 0.000 2.340 163 D HA 0.171 4.925 4.640 0.190 0.000 0.220 163 D C 0.032 176.285 176.300 -0.079 0.000 1.039 163 D CA 0.234 54.212 54.000 -0.036 0.000 0.866 163 D CB 0.008 40.781 40.800 -0.046 0.000 0.913 163 D HN 0.386 nan 8.370 nan 0.000 0.523 164 I N 1.998 122.474 120.570 -0.157 0.000 2.396 164 I HA 0.065 4.349 4.170 0.190 0.000 0.289 164 I C 0.741 176.860 176.117 0.002 0.000 1.056 164 I CA -0.604 60.556 61.300 -0.234 0.000 1.365 164 I CB 0.553 38.129 38.000 -0.707 0.000 1.407 164 I HN -0.333 nan 8.210 nan 0.000 0.509 165 V N 6.420 126.386 119.914 0.085 0.000 2.924 165 V HA 0.060 4.294 4.120 0.190 0.000 0.305 165 V C 0.987 177.310 176.094 0.382 0.000 1.073 165 V CA -0.831 61.585 62.300 0.193 0.000 1.098 165 V CB 0.382 32.301 31.823 0.159 0.000 1.000 165 V HN 0.644 nan 8.190 nan 0.000 0.484 166 E N 2.113 122.480 120.200 0.279 0.000 2.442 166 E HA 0.027 4.491 4.350 0.190 0.000 0.262 166 E C 0.240 176.879 176.600 0.065 0.000 1.004 166 E CA -0.157 56.385 56.400 0.236 0.000 0.928 166 E CB 0.605 30.401 29.700 0.160 0.000 0.937 166 E HN 0.436 nan 8.360 nan 0.000 0.446 167 R N 2.305 122.577 120.500 -0.380 0.000 2.484 167 R HA -0.074 4.380 4.340 0.190 0.000 0.293 167 R C -0.346 175.729 176.300 -0.376 0.000 1.023 167 R CA -0.005 55.558 56.100 -0.895 0.000 1.037 167 R CB 0.357 29.687 30.300 -1.617 0.000 0.951 167 R HN 0.326 nan 8.270 nan 0.000 0.418 168 D N 6.079 126.318 120.400 -0.267 0.000 2.359 168 D HA 0.197 4.950 4.640 0.190 0.000 0.230 168 D C -1.842 174.287 176.300 -0.285 0.000 1.118 168 D CA -2.635 51.247 54.000 -0.196 0.000 0.844 168 D CB 1.819 42.585 40.800 -0.056 0.000 1.059 168 D HN 0.313 nan 8.370 nan 0.000 0.493 169 P HA -0.118 nan 4.420 nan 0.000 0.220 169 P C 1.153 178.283 177.300 -0.283 0.000 1.148 169 P CA 0.880 63.691 63.100 -0.483 0.000 0.803 169 P CB 0.085 31.293 31.700 -0.821 0.000 0.782 170 S N -1.294 114.268 115.700 -0.230 0.000 2.489 170 S HA -0.034 4.550 4.470 0.190 0.000 0.228 170 S C 1.761 176.276 174.600 -0.141 0.000 0.995 170 S CA 1.111 59.217 58.200 -0.156 0.000 0.934 170 S CB -1.030 62.097 63.200 -0.122 0.000 0.771 170 S HN 0.278 nan 8.310 nan 0.000 0.522 171 S N -0.622 114.989 115.700 -0.149 0.000 2.554 171 S HA 0.349 4.932 4.470 0.190 0.000 0.227 171 S C -0.046 174.290 174.600 -0.439 0.000 1.050 171 S CA -0.532 57.533 58.200 -0.226 0.000 0.927 171 S CB -0.112 63.004 63.200 -0.141 0.000 0.859 171 S HN 0.603 nan 8.310 nan 0.000 0.494 172 H N 1.150 120.170 119.070 -0.084 0.000 2.865 172 H HA 0.495 5.167 4.556 0.193 0.000 0.362 172 H C -1.115 174.137 175.328 -0.126 0.000 1.114 172 H CA -0.688 55.340 56.048 -0.035 0.000 1.208 172 H CB 1.401 31.221 29.762 0.098 0.000 1.727 172 H HN 0.215 nan 8.280 nan 0.000 0.534 173 E N 1.407 121.648 120.200 0.069 0.000 2.319 173 E HA 0.523 4.986 4.350 0.190 0.000 0.268 173 E C -0.088 176.542 176.600 0.050 0.000 1.050 173 E CA -0.883 55.526 56.400 0.015 0.000 0.878 173 E CB 1.522 31.243 29.700 0.034 0.000 1.066 173 E HN 0.620 nan 8.360 nan 0.000 0.406 174 A N 2.322 125.148 122.820 0.010 0.000 2.406 174 A HA 0.357 4.791 4.320 0.190 0.000 0.243 174 A C 0.335 177.974 177.584 0.093 0.000 1.082 174 A CA -0.212 51.850 52.037 0.042 0.000 0.786 174 A CB -0.059 18.973 19.000 0.053 0.000 1.029 174 A HN 0.623 nan 8.150 nan 0.000 0.495 175 I N -1.751 118.868 120.570 0.083 0.000 2.797 175 I HA 0.666 4.949 4.170 0.190 0.000 0.307 175 I C -2.808 173.425 176.117 0.194 0.000 1.033 175 I CA -3.080 58.291 61.300 0.118 0.000 1.071 175 I CB 1.972 40.029 38.000 0.096 0.000 1.255 175 I HN 0.258 nan 8.210 nan 0.000 0.445 176 P HA 0.101 nan 4.420 nan 0.000 0.268 176 P C -0.661 176.770 177.300 0.219 0.000 1.205 176 P CA 0.124 63.334 63.100 0.185 0.000 0.771 176 P CB 0.410 32.186 31.700 0.127 0.000 0.858 177 T N 5.345 120.012 114.554 0.188 0.000 2.761 177 T HA 0.313 4.776 4.350 0.190 0.000 0.296 177 T C 0.205 174.803 174.700 -0.169 0.000 0.934 177 T CA -0.197 61.910 62.100 0.012 0.000 1.091 177 T CB -0.097 68.824 68.868 0.088 0.000 0.896 177 T HN 0.215 nan 8.240 nan 0.000 0.515 178 R N 2.306 122.576 120.500 -0.383 0.000 2.837 178 R HA 0.638 5.091 4.340 0.190 0.000 0.271 178 R C -1.321 174.601 176.300 -0.631 0.000 0.993 178 R CA -0.708 55.199 56.100 -0.320 0.000 0.931 178 R CB 1.531 31.769 30.300 -0.103 0.000 1.206 178 R HN 0.462 nan 8.270 nan 0.000 0.474 179 F N -0.359 119.572 119.950 -0.031 0.000 2.631 179 F HA 0.610 5.230 4.527 0.155 0.000 0.328 179 F C 0.516 176.291 175.800 -0.042 0.000 1.067 179 F CA -1.148 56.811 58.000 -0.069 0.000 0.969 179 F CB 1.254 40.218 39.000 -0.060 0.000 1.332 179 F HN 0.585 nan 8.300 nan 0.000 0.490 180 A N 1.889 124.805 122.820 0.159 0.000 2.540 180 A HA 0.376 4.809 4.320 0.190 0.000 0.239 180 A C -2.468 175.171 177.584 0.091 0.000 1.061 180 A CA -1.030 51.058 52.037 0.085 0.000 0.758 180 A CB -0.853 18.181 19.000 0.056 0.000 0.991 180 A HN 0.401 nan 8.150 nan 0.000 0.502 181 P HA 0.224 nan 4.420 nan 0.000 0.262 181 P C 1.043 178.366 177.300 0.039 0.000 1.182 181 P CA 1.990 65.121 63.100 0.052 0.000 0.761 181 P CB 0.563 32.285 31.700 0.037 0.000 0.795 182 G N 1.499 110.318 108.800 0.032 0.000 2.179 182 G HA2 -0.193 3.881 3.960 0.190 0.000 0.220 182 G HA3 -0.193 3.881 3.960 0.190 0.000 0.220 182 G C 0.213 175.116 174.900 0.004 0.000 0.990 182 G CA -0.189 44.920 45.100 0.015 0.000 0.646 182 G HN 0.569 nan 8.290 nan 0.000 0.517 183 T N 1.854 116.414 114.554 0.009 0.000 2.752 183 T HA 0.448 4.911 4.350 0.190 0.000 0.295 183 T C 0.618 175.274 174.700 -0.074 0.000 0.923 183 T CA -0.029 62.050 62.100 -0.035 0.000 1.112 183 T CB 1.951 70.775 68.868 -0.073 0.000 0.884 183 T HN 0.417 nan 8.240 nan 0.000 0.525 184 V N 5.996 125.861 119.914 -0.082 0.000 2.427 184 V HA 0.170 4.404 4.120 0.190 0.000 0.268 184 V C 0.414 176.345 176.094 -0.272 0.000 1.046 184 V CA -0.649 61.567 62.300 -0.139 0.000 0.970 184 V CB 0.327 32.074 31.823 -0.127 0.000 1.001 184 V HN 0.636 nan 8.190 nan 0.000 0.476 185 L N 8.658 129.693 121.223 -0.313 0.000 2.417 185 L HA 0.408 4.862 4.340 0.190 0.000 0.268 185 L C -1.895 174.620 176.870 -0.593 0.000 1.158 185 L CA -1.112 53.406 54.840 -0.537 0.000 0.819 185 L CB 0.363 42.232 42.059 -0.316 0.000 1.112 185 L HN 0.459 nan 8.230 nan 0.000 0.458 186 P HA 0.066 nan 4.420 nan 0.000 0.271 186 P C -0.942 176.189 177.300 -0.282 0.000 1.216 186 P CA -0.340 62.335 63.100 -0.708 0.000 0.771 186 P CB 0.361 31.357 31.700 -1.174 0.000 0.864 187 Q N 1.062 120.747 119.800 -0.191 0.000 2.364 187 Q HA 0.315 4.769 4.340 0.190 0.000 0.267 187 Q C 1.135 177.030 176.000 -0.175 0.000 0.999 187 Q CA 1.106 56.831 55.803 -0.129 0.000 0.886 187 Q CB 0.275 28.936 28.738 -0.129 0.000 1.243 187 Q HN 0.891 nan 8.270 nan 0.000 0.415 188 G N 2.262 110.828 108.800 -0.390 0.000 2.159 188 G HA2 -0.236 3.837 3.960 0.190 0.000 0.227 188 G HA3 -0.236 3.837 3.960 0.190 0.000 0.227 188 G C -0.498 173.568 174.900 -1.391 0.000 0.986 188 G CA -0.449 44.025 45.100 -1.043 0.000 0.651 188 G HN 0.483 nan 8.290 nan 0.000 0.523 189 F N 0.037 119.713 119.950 -0.458 0.000 2.563 189 F HA 0.740 5.389 4.527 0.204 0.000 0.316 189 F C 0.082 176.010 175.800 0.213 0.000 1.076 189 F CA -1.339 56.555 58.000 -0.176 0.000 0.921 189 F CB 1.797 40.635 39.000 -0.269 0.000 1.209 189 F HN 0.259 nan 8.300 nan 0.000 0.462 190 Y N -0.371 120.196 120.300 0.445 0.000 2.512 190 Y HA 0.801 5.465 4.550 0.190 0.000 0.348 190 Y C -1.512 174.529 175.900 0.235 0.000 0.990 190 Y CA -1.926 56.358 58.100 0.308 0.000 1.033 190 Y CB 0.571 39.168 38.460 0.228 0.000 1.259 190 Y HN 0.287 nan 8.280 nan 0.000 0.461 191 V N 4.171 124.327 119.914 0.402 0.000 2.432 191 V HA 0.132 4.366 4.120 0.190 0.000 0.271 191 V C 0.160 176.468 176.094 0.357 0.000 1.046 191 V CA -0.679 61.810 62.300 0.315 0.000 0.945 191 V CB 0.549 32.551 31.823 0.299 0.000 0.992 191 V HN 0.728 nan 8.190 nan 0.000 0.471 192 E N 3.313 123.691 120.200 0.298 0.000 2.414 192 E HA 0.208 4.671 4.350 0.190 0.000 0.263 192 E C 1.260 177.998 176.600 0.229 0.000 1.000 192 E CA 1.035 57.609 56.400 0.289 0.000 0.914 192 E CB 0.793 30.634 29.700 0.234 0.000 0.948 192 E HN 1.067 nan 8.360 nan 0.000 0.444 193 G N 1.706 110.618 108.800 0.188 0.000 2.143 193 G HA2 -0.294 3.780 3.960 0.190 0.000 0.248 193 G HA3 -0.294 3.780 3.960 0.190 0.000 0.248 193 G C 0.337 175.312 174.900 0.125 0.000 0.991 193 G CA 0.727 45.912 45.100 0.142 0.000 0.689 193 G HN 0.869 nan 8.290 nan 0.000 0.522 194 S N 0.000 115.780 115.700 0.134 0.000 2.498 194 S HA 0.000 4.584 4.470 0.190 0.000 0.327 194 S CA 0.000 58.264 58.200 0.108 0.000 1.107 194 S CB 0.000 63.245 63.200 0.076 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517