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 3bbn_1_Q DATA FIRST_RESID 60 DATA SEQUENCE MKTMQGRVVC ATSDKTVAVE VVRLAPHPKY KRRVRMKKKY QAHDPDNQFK DATA SEQUENCE VGDVVRLEKS RPISKTKSFV ALPVIARAAR KAE 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 60 M HA 0.000 nan 4.480 nan 0.000 0.227 60 M C 0.000 176.294 176.300 -0.010 0.000 1.140 60 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 60 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 61 K N 1.756 122.157 120.400 0.002 0.000 2.326 61 K HA 0.460 4.780 4.320 0.000 0.000 0.275 61 K C -0.580 176.052 176.600 0.052 0.000 1.018 61 K CA 0.187 56.496 56.287 0.036 0.000 0.962 61 K CB 0.667 33.212 32.500 0.074 0.000 0.953 61 K HN 0.652 nan 8.250 nan 0.000 0.475 62 T N 3.228 117.803 114.554 0.035 0.000 2.840 62 T HA 0.519 4.869 4.350 0.000 0.000 0.287 62 T C 0.005 174.697 174.700 -0.013 0.000 0.991 62 T CA -0.615 61.496 62.100 0.019 0.000 0.964 62 T CB 0.931 69.800 68.868 0.001 0.000 0.954 62 T HN 0.335 nan 8.240 nan 0.000 0.438 63 M N 3.245 122.811 119.600 -0.056 0.000 2.326 63 M HA 0.381 4.861 4.480 0.000 0.000 0.306 63 M C -0.594 175.619 176.300 -0.144 0.000 1.054 63 M CA -0.970 54.257 55.300 -0.122 0.000 0.922 63 M CB 2.511 34.971 32.600 -0.232 0.000 1.632 63 M HN 0.636 nan 8.290 nan 0.000 0.436 64 Q N 1.429 121.164 119.800 -0.109 0.000 2.214 64 Q HA 0.918 5.258 4.340 0.000 0.000 0.251 64 Q C -0.385 175.555 176.000 -0.100 0.000 0.936 64 Q CA -0.698 55.044 55.803 -0.102 0.000 0.894 64 Q CB 1.942 30.637 28.738 -0.072 0.000 1.252 64 Q HN 0.803 nan 8.270 nan 0.000 0.448 65 G N 0.386 109.128 108.800 -0.097 0.000 2.489 65 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 65 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 65 G C -1.793 173.066 174.900 -0.067 0.000 1.487 65 G CA -1.176 43.881 45.100 -0.072 0.000 0.795 65 G HN 0.619 nan 8.290 nan 0.000 0.513 66 R N -0.009 120.466 120.500 -0.042 0.000 2.457 66 R HA 0.600 4.940 4.340 0.000 0.000 0.284 66 R C -0.375 175.912 176.300 -0.021 0.000 1.024 66 R CA -0.503 55.577 56.100 -0.034 0.000 1.025 66 R CB 1.450 31.738 30.300 -0.020 0.000 1.063 66 R HN 0.291 nan 8.270 nan 0.000 0.493 67 V N 5.052 124.956 119.914 -0.017 0.000 2.461 67 V HA 0.048 4.168 4.120 0.000 0.000 0.275 67 V C 0.930 177.031 176.094 0.012 0.000 1.047 67 V CA -0.031 62.271 62.300 0.004 0.000 0.955 67 V CB 1.316 33.149 31.823 0.018 0.000 0.988 67 V HN 0.739 nan 8.190 nan 0.000 0.471 68 V N 4.762 124.685 119.914 0.016 0.000 2.922 68 V HA 0.201 4.321 4.120 0.000 0.000 0.242 68 V C 0.662 176.768 176.094 0.019 0.000 1.094 68 V CA 0.902 63.211 62.300 0.015 0.000 1.106 68 V CB 0.961 32.790 31.823 0.011 0.000 0.799 68 V HN 0.868 nan 8.190 nan 0.000 0.474 69 C N -0.098 119.217 119.300 0.025 0.000 2.441 69 C HA 0.802 5.262 4.460 0.000 0.000 0.318 69 C C 1.065 176.077 174.990 0.036 0.000 1.222 69 C CA 0.071 59.105 59.018 0.027 0.000 1.474 69 C CB 1.081 28.835 27.740 0.024 0.000 2.125 69 C HN 0.535 nan 8.230 nan 0.000 0.479 70 A N 2.686 125.527 122.820 0.035 0.000 2.456 70 A HA 0.268 4.588 4.320 0.000 0.000 0.237 70 A C 1.117 178.722 177.584 0.034 0.000 1.217 70 A CA 0.398 52.460 52.037 0.041 0.000 0.962 70 A CB -0.161 18.864 19.000 0.042 0.000 1.079 70 A HN 0.841 nan 8.150 nan 0.000 0.536 71 T N 0.803 115.374 114.554 0.028 0.000 4.313 71 T HA 0.437 4.787 4.350 0.000 0.000 0.272 71 T C -0.276 174.439 174.700 0.026 0.000 1.298 71 T CA 0.712 62.826 62.100 0.024 0.000 1.124 71 T CB -1.023 67.856 68.868 0.018 0.000 1.352 71 T HN 0.313 nan 8.240 nan 0.000 1.013 72 S N 2.519 118.238 115.700 0.032 0.000 2.535 72 S HA 0.272 4.742 4.470 0.000 0.000 0.272 72 S C -1.532 173.092 174.600 0.040 0.000 1.149 72 S CA -0.869 57.352 58.200 0.036 0.000 0.888 72 S CB 1.251 64.477 63.200 0.044 0.000 1.110 72 S HN 0.542 nan 8.310 nan 0.000 0.463 73 D N 3.659 124.083 120.400 0.040 0.000 2.346 73 D HA 0.177 4.817 4.640 0.000 0.000 0.260 73 D C 0.155 176.492 176.300 0.061 0.000 1.252 73 D CA 0.346 54.371 54.000 0.041 0.000 0.895 73 D CB 0.524 41.346 40.800 0.036 0.000 1.097 73 D HN 0.640 nan 8.370 nan 0.000 0.489 74 K N 0.452 120.884 120.400 0.052 0.000 3.088 74 K HA -0.155 4.165 4.320 0.000 0.000 0.273 74 K C -0.386 176.286 176.600 0.121 0.000 1.111 74 K CA 0.692 57.015 56.287 0.059 0.000 0.803 74 K CB -1.239 31.306 32.500 0.076 0.000 1.226 74 K HN 0.390 nan 8.250 nan 0.000 0.485 75 T N 0.283 114.903 114.554 0.109 0.000 2.921 75 T HA 0.513 4.863 4.350 0.000 0.000 0.297 75 T C -0.465 174.296 174.700 0.103 0.000 1.013 75 T CA -0.730 61.449 62.100 0.132 0.000 0.990 75 T CB 2.205 71.143 68.868 0.117 0.000 1.023 75 T HN 0.134 nan 8.240 nan 0.000 0.447 76 V N 0.089 120.072 119.914 0.115 0.000 2.540 76 V HA 0.953 5.073 4.120 0.000 0.000 0.302 76 V C -0.005 176.140 176.094 0.085 0.000 1.035 76 V CA -1.415 60.944 62.300 0.098 0.000 0.873 76 V CB 1.311 33.206 31.823 0.120 0.000 0.992 76 V HN 1.059 nan 8.190 nan 0.000 0.428 77 A N 4.422 127.280 122.820 0.063 0.000 2.391 77 A HA 0.700 5.020 4.320 0.000 0.000 0.316 77 A C -0.174 177.435 177.584 0.043 0.000 1.381 77 A CA -0.395 51.673 52.037 0.052 0.000 0.998 77 A CB 0.111 19.133 19.000 0.037 0.000 1.147 77 A HN 1.137 nan 8.150 nan 0.000 0.545 78 V N 3.711 123.655 119.914 0.050 0.000 2.370 78 V HA 0.205 4.325 4.120 0.000 0.000 0.279 78 V C 0.196 176.323 176.094 0.054 0.000 1.029 78 V CA -0.419 61.897 62.300 0.027 0.000 0.870 78 V CB 1.110 32.924 31.823 -0.014 0.000 0.984 78 V HN 0.895 nan 8.190 nan 0.000 0.451 79 E N 3.659 123.877 120.200 0.029 0.000 2.089 79 E HA 0.366 4.716 4.350 0.000 0.000 0.284 79 E C -0.966 175.650 176.600 0.028 0.000 1.023 79 E CA -0.382 56.041 56.400 0.039 0.000 0.819 79 E CB 1.848 31.558 29.700 0.017 0.000 1.076 79 E HN 0.476 nan 8.360 nan 0.000 0.396 80 V N 4.552 124.506 119.914 0.067 0.000 2.383 80 V HA 0.141 4.261 4.120 0.000 0.000 0.275 80 V C 0.124 176.239 176.094 0.034 0.000 1.036 80 V CA -0.674 61.641 62.300 0.026 0.000 0.889 80 V CB 1.352 33.172 31.823 -0.005 0.000 0.985 80 V HN 0.382 nan 8.190 nan 0.000 0.459 81 V N 6.132 126.050 119.914 0.007 0.000 2.439 81 V HA 0.560 4.680 4.120 0.000 0.000 0.282 81 V C 0.151 176.249 176.094 0.007 0.000 1.039 81 V CA -0.639 61.666 62.300 0.009 0.000 0.913 81 V CB 1.370 33.194 31.823 0.001 0.000 0.983 81 V HN 0.845 nan 8.190 nan 0.000 0.460 82 R N 4.191 124.699 120.500 0.014 0.000 2.514 82 R HA 0.601 4.941 4.340 0.000 0.000 0.296 82 R C -1.594 174.715 176.300 0.014 0.000 1.012 82 R CA -0.669 55.438 56.100 0.013 0.000 0.897 82 R CB 1.481 31.793 30.300 0.020 0.000 1.184 82 R HN 0.710 nan 8.270 nan 0.000 0.440 83 L N 3.576 124.806 121.223 0.012 0.000 2.264 83 L HA 0.714 5.054 4.340 0.000 0.000 0.289 83 L C -0.250 176.630 176.870 0.017 0.000 1.044 83 L CA -0.574 54.276 54.840 0.015 0.000 0.807 83 L CB 1.716 43.782 42.059 0.013 0.000 1.192 83 L HN 0.683 nan 8.230 nan 0.000 0.425 84 A N 4.991 127.824 122.820 0.022 0.000 2.459 84 A HA 0.791 5.111 4.320 0.000 0.000 0.296 84 A C -2.788 174.817 177.584 0.034 0.000 1.039 84 A CA -1.326 50.722 52.037 0.019 0.000 0.698 84 A CB 1.543 20.546 19.000 0.006 0.000 1.261 84 A HN 0.404 nan 8.150 nan 0.000 0.405 85 P HA 0.187 nan 4.420 nan 0.000 0.275 85 P C -0.588 176.762 177.300 0.084 0.000 1.228 85 P CA 0.057 63.200 63.100 0.073 0.000 0.786 85 P CB 0.349 32.084 31.700 0.058 0.000 0.927 86 H N 4.952 124.062 119.070 0.068 0.000 2.690 86 H HA 0.083 4.639 4.556 -0.000 0.000 0.314 86 H C -1.260 174.084 175.328 0.028 0.000 1.069 86 H CA -1.548 54.544 56.048 0.074 0.000 1.436 86 H CB 0.991 30.862 29.762 0.181 0.000 1.462 86 H HN 0.329 nan 8.280 nan 0.000 0.511 87 P HA -0.109 nan 4.420 nan 0.000 0.221 87 P C 1.223 178.549 177.300 0.043 0.000 1.150 87 P CA 1.032 64.146 63.100 0.024 0.000 0.800 87 P CB 0.659 32.328 31.700 -0.051 0.000 0.787 88 K N -1.653 118.805 120.400 0.096 0.000 2.128 88 K HA -0.031 4.289 4.320 0.000 0.000 0.202 88 K C 1.159 177.595 176.600 -0.273 0.000 1.050 88 K CA 0.708 56.882 56.287 -0.189 0.000 0.966 88 K CB -0.015 32.216 32.500 -0.449 0.000 0.759 88 K HN -0.010 nan 8.250 nan 0.000 0.454 89 Y N -0.252 120.086 120.300 0.064 0.000 3.037 89 Y HA 0.228 4.778 4.550 -0.000 0.000 0.429 89 Y C 1.604 177.528 175.900 0.040 0.000 1.246 89 Y CA -0.191 57.900 58.100 -0.014 0.000 1.543 89 Y CB 0.116 38.496 38.460 -0.134 0.000 1.485 89 Y HN -0.252 nan 8.280 nan 0.000 0.825 90 K N -1.149 119.393 120.400 0.238 0.000 2.782 90 K HA 0.192 4.512 4.320 0.000 0.000 0.193 90 K C -0.200 176.469 176.600 0.115 0.000 1.592 90 K CA -0.124 56.246 56.287 0.138 0.000 1.247 90 K CB 0.423 32.978 32.500 0.092 0.000 1.691 90 K HN 0.443 nan 8.250 nan 0.000 0.605 91 R N 1.647 122.208 120.500 0.102 0.000 2.707 91 R HA 0.194 4.534 4.340 0.000 0.000 0.270 91 R C -0.530 175.825 176.300 0.091 0.000 1.083 91 R CA -0.514 55.627 56.100 0.068 0.000 1.182 91 R CB 0.133 30.447 30.300 0.024 0.000 1.084 91 R HN -0.039 nan 8.270 nan 0.000 0.528 92 R N 0.571 121.107 120.500 0.061 0.000 2.347 92 R HA 0.280 4.620 4.340 0.000 0.000 0.304 92 R C -0.988 175.349 176.300 0.063 0.000 1.072 92 R CA -0.752 55.384 56.100 0.060 0.000 0.980 92 R CB 0.920 31.243 30.300 0.037 0.000 0.986 92 R HN 0.338 nan 8.270 nan 0.000 0.448 93 V N 4.646 124.609 119.914 0.081 0.000 2.357 93 V HA 0.318 4.438 4.120 0.000 0.000 0.284 93 V C 0.199 176.324 176.094 0.052 0.000 1.018 93 V CA -1.009 61.340 62.300 0.082 0.000 0.841 93 V CB 0.953 32.863 31.823 0.144 0.000 0.991 93 V HN 0.855 nan 8.190 nan 0.000 0.437 94 R N 4.237 124.759 120.500 0.037 0.000 2.265 94 R HA 0.747 5.087 4.340 0.000 0.000 0.314 94 R C -0.527 175.787 176.300 0.023 0.000 1.053 94 R CA -0.581 55.534 56.100 0.025 0.000 0.931 94 R CB 0.915 31.226 30.300 0.017 0.000 1.024 94 R HN 0.663 nan 8.270 nan 0.000 0.457 95 M N 0.945 120.557 119.600 0.020 0.000 2.383 95 M HA 0.503 4.983 4.480 0.000 0.000 0.325 95 M C -0.936 175.373 176.300 0.015 0.000 1.092 95 M CA -0.626 54.684 55.300 0.016 0.000 0.961 95 M CB 2.269 34.878 32.600 0.014 0.000 1.672 95 M HN 0.591 nan 8.290 nan 0.000 0.438 96 K N 2.067 122.472 120.400 0.007 0.000 2.545 96 K HA 0.543 4.863 4.320 0.000 0.000 0.252 96 K C -1.724 174.870 176.600 -0.010 0.000 0.948 96 K CA -0.490 55.802 56.287 0.008 0.000 0.827 96 K CB 1.500 34.004 32.500 0.006 0.000 1.128 96 K HN 0.889 nan 8.250 nan 0.000 0.429 97 K N 3.819 124.214 120.400 -0.009 0.000 2.378 97 K HA 0.289 4.609 4.320 0.000 0.000 0.252 97 K C -1.228 175.322 176.600 -0.084 0.000 0.931 97 K CA -0.872 55.358 56.287 -0.095 0.000 0.794 97 K CB 1.258 33.643 32.500 -0.191 0.000 1.181 97 K HN 0.569 nan 8.250 nan 0.000 0.425 98 K N 2.707 123.030 120.400 -0.129 0.000 2.183 98 K HA 0.240 4.560 4.320 0.000 0.000 0.274 98 K C -1.245 175.260 176.600 -0.159 0.000 1.009 98 K CA -0.548 55.705 56.287 -0.056 0.000 0.888 98 K CB 0.716 33.200 32.500 -0.026 0.000 1.078 98 K HN 0.270 nan 8.250 nan 0.000 0.459 99 Y N 1.020 121.248 120.300 -0.122 0.000 2.387 99 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 99 Y C 0.193 176.054 175.900 -0.064 0.000 1.067 99 Y CA -0.862 57.148 58.100 -0.149 0.000 1.114 99 Y CB 1.817 40.080 38.460 -0.330 0.000 1.208 99 Y HN 0.451 nan 8.280 nan 0.000 0.458 100 Q N 2.620 122.498 119.800 0.130 0.000 2.456 100 Q HA 0.506 4.846 4.340 0.000 0.000 0.234 100 Q C -0.354 175.750 176.000 0.174 0.000 1.061 100 Q CA -0.413 55.462 55.803 0.120 0.000 0.896 100 Q CB 1.251 30.041 28.738 0.086 0.000 1.233 100 Q HN 0.777 nan 8.270 nan 0.000 0.506 101 A N 2.305 125.227 122.820 0.170 0.000 2.286 101 A HA 0.361 4.681 4.320 0.000 0.000 0.286 101 A C -0.573 177.159 177.584 0.247 0.000 1.097 101 A CA -0.373 51.789 52.037 0.209 0.000 0.821 101 A CB 0.461 19.555 19.000 0.156 0.000 1.076 101 A HN 0.663 nan 8.150 nan 0.000 0.490 102 H N -0.019 119.131 119.070 0.133 0.000 2.489 102 H HA 0.555 5.111 4.556 -0.000 0.000 0.322 102 H C -1.543 173.860 175.328 0.125 0.000 1.091 102 H CA -0.422 55.692 56.048 0.110 0.000 1.291 102 H CB 1.238 31.055 29.762 0.091 0.000 1.436 102 H HN 0.550 nan 8.280 nan 0.000 0.480 103 D N 6.058 126.343 120.400 -0.191 0.000 2.381 103 D HA 0.179 4.819 4.640 0.000 0.000 0.245 103 D C -2.104 174.014 176.300 -0.303 0.000 1.297 103 D CA -1.588 52.312 54.000 -0.166 0.000 0.931 103 D CB 1.380 42.207 40.800 0.045 0.000 1.334 103 D HN 0.362 nan 8.370 nan 0.000 0.535 104 P HA 0.025 nan 4.420 nan 0.000 0.233 104 P C 0.189 177.395 177.300 -0.156 0.000 1.167 104 P CA 0.571 63.505 63.100 -0.277 0.000 0.770 104 P CB 0.682 32.233 31.700 -0.249 0.000 0.837 105 D N 0.086 120.381 120.400 -0.176 0.000 2.349 105 D HA -0.016 4.624 4.640 0.000 0.000 0.214 105 D C 0.461 176.660 176.300 -0.170 0.000 1.063 105 D CA 0.252 54.154 54.000 -0.163 0.000 0.847 105 D CB -0.496 40.187 40.800 -0.195 0.000 0.933 105 D HN 0.262 nan 8.370 nan 0.000 0.513 106 N N 1.126 119.731 118.700 -0.159 0.000 2.701 106 N HA -0.311 4.429 4.740 0.000 0.000 0.250 106 N C 0.712 176.130 175.510 -0.153 0.000 1.046 106 N CA 0.838 53.817 53.050 -0.118 0.000 0.733 106 N CB -1.665 36.785 38.487 -0.061 0.000 0.973 106 N HN 0.283 nan 8.380 nan 0.000 0.541 107 Q N -0.988 118.628 119.800 -0.307 0.000 2.123 107 Q HA 0.071 4.411 4.340 0.000 0.000 0.196 107 Q C -0.336 175.506 176.000 -0.264 0.000 0.958 107 Q CA 0.641 56.222 55.803 -0.371 0.000 0.841 107 Q CB 0.174 28.538 28.738 -0.623 0.000 0.915 107 Q HN 0.477 nan 8.270 nan 0.000 0.455 108 F N 2.947 122.890 119.950 -0.012 0.000 2.438 108 F HA 0.171 4.698 4.527 -0.000 0.000 0.360 108 F C 0.647 176.445 175.800 -0.002 0.000 1.118 108 F CA -0.521 57.475 58.000 -0.006 0.000 1.164 108 F CB 0.271 39.268 39.000 -0.005 0.000 1.131 108 F HN -0.028 nan 8.300 nan 0.000 0.527 109 K N 1.977 122.484 120.400 0.177 0.000 2.502 109 K HA 0.588 4.908 4.320 0.000 0.000 0.252 109 K C -0.456 176.196 176.600 0.086 0.000 1.043 109 K CA -0.817 55.530 56.287 0.099 0.000 0.999 109 K CB 0.718 33.255 32.500 0.061 0.000 1.343 109 K HN 0.324 nan 8.250 nan 0.000 0.513 110 V N 0.371 120.318 119.914 0.055 0.000 2.572 110 V HA 0.334 4.454 4.120 0.000 0.000 0.291 110 V C 0.969 177.082 176.094 0.032 0.000 1.039 110 V CA 1.875 64.199 62.300 0.039 0.000 1.055 110 V CB -0.470 31.371 31.823 0.029 0.000 0.969 110 V HN 1.090 nan 8.190 nan 0.000 0.482 111 G N 4.420 113.233 108.800 0.022 0.000 2.218 111 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 111 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 111 G C -0.045 174.858 174.900 0.006 0.000 0.994 111 G CA 0.101 45.209 45.100 0.013 0.000 0.637 111 G HN 0.729 nan 8.290 nan 0.000 0.505 112 D N 0.580 120.986 120.400 0.010 0.000 2.304 112 D HA 0.387 5.027 4.640 0.000 0.000 0.250 112 D C 0.133 176.396 176.300 -0.062 0.000 1.107 112 D CA 0.001 53.994 54.000 -0.012 0.000 0.885 112 D CB 2.511 43.324 40.800 0.020 0.000 1.192 112 D HN 0.243 nan 8.370 nan 0.000 0.436 113 V N 3.777 123.646 119.914 -0.076 0.000 2.334 113 V HA 0.253 4.373 4.120 0.000 0.000 0.267 113 V C -0.210 175.790 176.094 -0.156 0.000 1.040 113 V CA -0.312 61.930 62.300 -0.096 0.000 0.866 113 V CB 0.630 32.415 31.823 -0.062 0.000 1.019 113 V HN 0.337 nan 8.190 nan 0.000 0.468 114 V N 4.862 124.650 119.914 -0.210 0.000 2.919 114 V HA 0.712 4.832 4.120 0.000 0.000 0.316 114 V C -0.128 175.848 176.094 -0.197 0.000 1.077 114 V CA -1.223 60.904 62.300 -0.290 0.000 0.977 114 V CB 1.827 33.331 31.823 -0.531 0.000 1.039 114 V HN 0.800 nan 8.190 nan 0.000 0.441 115 R N 2.046 122.444 120.500 -0.171 0.000 2.368 115 R HA 0.677 5.017 4.340 0.000 0.000 0.302 115 R C -1.533 174.716 176.300 -0.085 0.000 1.002 115 R CA -0.687 55.346 56.100 -0.112 0.000 0.929 115 R CB 1.552 31.806 30.300 -0.076 0.000 1.073 115 R HN 0.544 nan 8.270 nan 0.000 0.464 116 L N 2.700 123.883 121.223 -0.066 0.000 2.296 116 L HA 0.325 4.665 4.340 0.000 0.000 0.286 116 L C 0.047 177.003 176.870 0.143 0.000 1.023 116 L CA 0.017 54.876 54.840 0.031 0.000 0.812 116 L CB 1.556 43.587 42.059 -0.047 0.000 1.223 116 L HN 0.539 nan 8.230 nan 0.000 0.421 117 E N 2.434 122.718 120.200 0.140 0.000 2.235 117 E HA 0.431 4.781 4.350 0.000 0.000 0.265 117 E C -0.803 175.741 176.600 -0.093 0.000 0.940 117 E CA -1.068 55.365 56.400 0.056 0.000 0.819 117 E CB 1.879 31.584 29.700 0.009 0.000 1.206 117 E HN 0.349 nan 8.360 nan 0.000 0.409 118 K N 1.010 121.250 120.400 -0.267 0.000 2.270 118 K HA 0.374 4.694 4.320 0.000 0.000 0.276 118 K C -0.456 175.980 176.600 -0.273 0.000 1.023 118 K CA 0.034 56.010 56.287 -0.519 0.000 0.955 118 K CB 1.187 33.431 32.500 -0.425 0.000 0.975 118 K HN 0.334 nan 8.250 nan 0.000 0.471 119 S N 0.674 116.213 115.700 -0.267 0.000 2.929 119 S HA 0.292 4.762 4.470 0.000 0.000 0.311 119 S C -1.119 173.416 174.600 -0.108 0.000 1.213 119 S CA -0.887 57.236 58.200 -0.129 0.000 0.908 119 S CB 1.079 64.244 63.200 -0.059 0.000 1.287 119 S HN 0.603 nan 8.310 nan 0.000 0.594 120 R N 1.796 122.261 120.500 -0.058 0.000 2.401 120 R HA 0.285 4.625 4.340 0.000 0.000 0.299 120 R C -2.656 173.618 176.300 -0.045 0.000 1.064 120 R CA -1.280 54.793 56.100 -0.045 0.000 1.000 120 R CB 0.032 30.317 30.300 -0.026 0.000 0.973 120 R HN 0.199 nan 8.270 nan 0.000 0.438 121 P HA -0.030 nan 4.420 nan 0.000 0.264 121 P C 0.540 177.811 177.300 -0.048 0.000 1.229 121 P CA -0.006 63.074 63.100 -0.033 0.000 0.780 121 P CB 0.417 32.105 31.700 -0.019 0.000 0.808 122 I N 0.644 121.164 120.570 -0.083 0.000 3.251 122 I HA 0.057 4.227 4.170 0.000 0.000 0.277 122 I C 0.609 176.670 176.117 -0.093 0.000 1.268 122 I CA 0.597 61.817 61.300 -0.133 0.000 1.449 122 I CB -1.186 36.616 38.000 -0.329 0.000 1.083 122 I HN 0.303 nan 8.210 nan 0.000 0.464 123 S N 1.396 117.063 115.700 -0.054 0.000 2.800 123 S HA 0.366 4.836 4.470 0.000 0.000 0.293 123 S C 0.499 175.097 174.600 -0.004 0.000 1.209 123 S CA -0.174 58.011 58.200 -0.026 0.000 0.884 123 S CB 1.566 64.754 63.200 -0.021 0.000 1.244 123 S HN 0.249 nan 8.310 nan 0.000 0.540 124 K N -0.441 119.962 120.400 0.004 0.000 2.211 124 K HA 0.188 4.508 4.320 0.000 0.000 0.201 124 K C 1.337 177.952 176.600 0.026 0.000 1.052 124 K CA 1.238 57.532 56.287 0.012 0.000 0.973 124 K CB -0.685 31.819 32.500 0.007 0.000 0.766 124 K HN 0.490 nan 8.250 nan 0.000 0.466 125 T N 0.614 115.186 114.554 0.029 0.000 3.031 125 T HA 0.081 4.431 4.350 0.000 0.000 0.254 125 T C 0.178 174.926 174.700 0.080 0.000 1.060 125 T CA 0.357 62.480 62.100 0.040 0.000 1.135 125 T CB 0.129 69.011 68.868 0.024 0.000 0.896 125 T HN 0.139 nan 8.240 nan 0.000 0.472 126 K N 1.608 122.053 120.400 0.076 0.000 2.201 126 K HA 0.533 4.853 4.320 0.000 0.000 0.278 126 K C 0.022 176.691 176.600 0.116 0.000 1.027 126 K CA -0.227 56.129 56.287 0.114 0.000 0.909 126 K CB 1.313 33.849 32.500 0.059 0.000 1.062 126 K HN -0.059 nan 8.250 nan 0.000 0.465 127 S N 1.509 117.337 115.700 0.214 0.000 2.615 127 S HA 0.196 4.666 4.470 0.000 0.000 0.277 127 S C -0.519 174.095 174.600 0.023 0.000 1.068 127 S CA -0.484 57.780 58.200 0.106 0.000 1.315 127 S CB 0.317 63.575 63.200 0.096 0.000 1.193 127 S HN 0.397 nan 8.310 nan 0.000 0.656 128 F N 2.447 122.445 119.950 0.080 0.000 2.432 128 F HA 0.663 5.190 4.527 0.000 0.000 0.329 128 F C 0.142 175.993 175.800 0.084 0.000 1.076 128 F CA -0.963 57.075 58.000 0.063 0.000 1.018 128 F CB 1.483 40.510 39.000 0.045 0.000 1.201 128 F HN -0.078 nan 8.300 nan 0.000 0.489 129 V N -0.180 119.875 119.914 0.235 0.000 2.914 129 V HA 0.917 5.037 4.120 0.000 0.000 0.314 129 V C -0.766 175.422 176.094 0.156 0.000 1.084 129 V CA -1.266 61.153 62.300 0.197 0.000 0.963 129 V CB 1.389 33.302 31.823 0.149 0.000 1.025 129 V HN 0.900 nan 8.190 nan 0.000 0.432 130 A N 3.542 126.454 122.820 0.153 0.000 2.341 130 A HA 0.654 4.974 4.320 0.000 0.000 0.326 130 A C 0.443 178.122 177.584 0.159 0.000 1.402 130 A CA -0.469 51.622 52.037 0.091 0.000 0.957 130 A CB 0.754 19.779 19.000 0.043 0.000 1.151 130 A HN 1.049 nan 8.150 nan 0.000 0.533 131 L N 3.063 124.336 121.223 0.084 0.000 2.189 131 L HA 0.271 4.611 4.340 0.000 0.000 0.199 131 L C -1.433 175.504 176.870 0.111 0.000 1.074 131 L CA 1.528 56.433 54.840 0.108 0.000 0.783 131 L CB -1.013 41.084 42.059 0.063 0.000 0.955 131 L HN 0.552 nan 8.230 nan 0.000 0.460 132 P HA 0.365 nan 4.420 nan 0.000 0.319 132 P C -1.431 175.803 177.300 -0.110 0.000 1.291 132 P CA -0.368 62.738 63.100 0.010 0.000 0.817 132 P CB 2.860 34.558 31.700 -0.004 0.000 1.349 133 V N 0.908 120.788 119.914 -0.057 0.000 2.610 133 V HA 0.246 4.366 4.120 0.000 0.000 0.298 133 V C 0.928 176.997 176.094 -0.042 0.000 1.067 133 V CA -0.682 61.558 62.300 -0.100 0.000 0.894 133 V CB 1.146 32.965 31.823 -0.007 0.000 1.015 133 V HN 0.569 nan 8.190 nan 0.000 0.432 134 I N 4.345 124.879 120.570 -0.060 0.000 2.585 134 I HA 0.726 4.896 4.170 0.000 0.000 0.254 134 I C 0.734 176.838 176.117 -0.022 0.000 1.129 134 I CA 0.994 62.273 61.300 -0.035 0.000 1.455 134 I CB 0.177 38.153 38.000 -0.040 0.000 1.111 134 I HN 0.641 nan 8.210 nan 0.000 0.433 135 A N 0.629 123.434 122.820 -0.026 0.000 2.593 135 A HA 0.688 5.008 4.320 0.000 0.000 0.290 135 A C -0.043 177.538 177.584 -0.005 0.000 1.126 135 A CA -0.915 51.114 52.037 -0.012 0.000 0.695 135 A CB 1.346 20.337 19.000 -0.015 0.000 1.290 135 A HN 0.116 nan 8.150 nan 0.000 0.414 136 R N -0.048 120.457 120.500 0.007 0.000 2.615 136 R HA 0.584 4.924 4.340 0.000 0.000 0.178 136 R C 0.603 176.911 176.300 0.013 0.000 0.958 136 R CA 0.059 56.170 56.100 0.019 0.000 1.275 136 R CB -0.023 30.290 30.300 0.022 0.000 1.207 136 R HN 0.840 nan 8.270 nan 0.000 0.535 137 A N 0.459 123.290 122.820 0.018 0.000 2.444 137 A HA 0.423 4.743 4.320 0.000 0.000 0.273 137 A C -0.218 177.370 177.584 0.008 0.000 1.136 137 A CA 0.136 52.182 52.037 0.015 0.000 0.799 137 A CB -0.038 18.973 19.000 0.019 0.000 1.081 137 A HN 0.627 nan 8.150 nan 0.000 0.509 138 A N 4.449 127.271 122.820 0.003 0.000 3.258 138 A HA 0.557 4.877 4.320 0.000 0.000 0.318 138 A C 0.380 177.964 177.584 0.001 0.000 0.990 138 A CA -0.676 51.361 52.037 0.000 0.000 0.885 138 A CB 0.079 19.076 19.000 -0.005 0.000 1.090 138 A HN 1.002 nan 8.150 nan 0.000 0.479 139 R N 0.175 120.677 120.500 0.004 0.000 3.150 139 R HA 0.700 5.040 4.340 0.000 0.000 0.236 139 R C -0.571 175.732 176.300 0.004 0.000 1.469 139 R CA -1.041 55.062 56.100 0.005 0.000 1.045 139 R CB 0.547 30.852 30.300 0.008 0.000 1.481 139 R HN 0.164 nan 8.270 nan 0.000 0.506 140 K N 0.619 121.021 120.400 0.005 0.000 2.144 140 K HA 0.485 4.805 4.320 0.000 0.000 0.270 140 K C -0.500 176.103 176.600 0.005 0.000 1.005 140 K CA -0.390 55.899 56.287 0.004 0.000 0.932 140 K CB 1.609 34.111 32.500 0.004 0.000 1.021 140 K HN 0.640 nan 8.250 nan 0.000 0.462 141 A N 2.865 125.688 122.820 0.004 0.000 2.388 141 A HA 0.198 4.518 4.320 0.000 0.000 0.257 141 A C -0.027 177.560 177.584 0.005 0.000 1.095 141 A CA -0.433 51.607 52.037 0.005 0.000 0.791 141 A CB 0.052 19.054 19.000 0.004 0.000 1.029 141 A HN 0.828 nan 8.150 nan 0.000 0.489 142 E N 0.000 120.203 120.200 0.005 0.000 2.725 142 E HA 0.000 4.350 4.350 0.000 0.000 0.291 142 E CA 0.000 56.403 56.400 0.005 0.000 0.976 142 E CB 0.000 29.703 29.700 0.006 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440