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 1vcb_1_C DATA FIRST_RESID 63 DATA SEQUENCE LRSVNSREPS QVIFCNRSPR VVLPVWLNFD GEPQPYPTLP PGTGRRIHSY DATA SEQUENCE RGHLWLFRDA GTHDGLLVNQ TELFVPSLNV DGQPIFANIT LPVYTLKERC DATA SEQUENCE LQVVRSLVKP ENYRRLDIVR SLYEDLEDHP NVQKDLERLT QE 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 63 L HA 0.000 nan 4.340 nan 0.000 0.249 63 L C 0.000 176.804 176.870 -0.110 0.000 1.165 63 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 63 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 64 R N -0.779 119.653 120.500 -0.113 0.000 2.817 64 R HA 0.863 5.203 4.340 0.000 0.000 0.268 64 R C -0.921 175.276 176.300 -0.171 0.000 1.027 64 R CA -0.852 55.137 56.100 -0.186 0.000 0.928 64 R CB 1.424 31.642 30.300 -0.138 0.000 1.228 64 R HN 0.114 nan 8.270 nan 0.000 0.469 65 S N 0.693 116.211 115.700 -0.304 0.000 2.548 65 S HA 0.203 4.673 4.470 0.000 0.000 0.277 65 S C 0.136 174.773 174.600 0.062 0.000 1.315 65 S CA -0.758 57.306 58.200 -0.227 0.000 1.050 65 S CB 1.204 64.011 63.200 -0.655 0.000 0.918 65 S HN 0.321 nan 8.310 nan 0.000 0.497 66 V N 3.844 123.860 119.914 0.171 0.000 2.686 66 V HA 0.133 4.253 4.120 0.000 0.000 0.295 66 V C 0.742 177.066 176.094 0.384 0.000 1.055 66 V CA -0.582 61.852 62.300 0.225 0.000 1.050 66 V CB 0.697 32.621 31.823 0.169 0.000 0.984 66 V HN 0.772 nan 8.190 nan 0.000 0.482 67 N N 3.491 122.314 118.700 0.205 0.000 2.719 67 N HA 0.120 4.860 4.740 0.000 0.000 0.243 67 N C -0.329 175.209 175.510 0.047 0.000 1.104 67 N CA -0.068 53.013 53.050 0.052 0.000 0.981 67 N CB 0.602 38.728 38.487 -0.602 0.000 1.290 67 N HN 0.806 nan 8.380 nan 0.000 0.513 68 S N 2.258 118.058 115.700 0.166 0.000 2.530 68 S HA 0.419 4.889 4.470 0.000 0.000 0.322 68 S C 0.456 175.107 174.600 0.085 0.000 1.085 68 S CA -0.902 57.360 58.200 0.103 0.000 1.096 68 S CB 1.361 64.645 63.200 0.139 0.000 0.988 68 S HN 0.283 nan 8.310 nan 0.000 0.466 69 R N 1.641 122.154 120.500 0.022 0.000 2.514 69 R HA 0.128 4.468 4.340 0.000 0.000 0.216 69 R C -0.187 176.242 176.300 0.214 0.000 1.295 69 R CA 0.173 56.276 56.100 0.004 0.000 1.246 69 R CB -0.797 29.494 30.300 -0.016 0.000 1.057 69 R HN 0.720 nan 8.270 nan 0.000 0.490 70 E N 1.534 121.882 120.200 0.247 0.000 2.070 70 E HA 0.116 4.466 4.350 0.000 0.000 0.282 70 E C -2.261 174.492 176.600 0.255 0.000 1.104 70 E CA -2.057 54.474 56.400 0.218 0.000 0.876 70 E CB 0.594 30.375 29.700 0.135 0.000 1.055 70 E HN 0.028 nan 8.360 nan 0.000 0.401 71 P HA -0.040 nan 4.420 nan 0.000 0.268 71 P C -0.723 176.487 177.300 -0.150 0.000 1.205 71 P CA 0.107 63.089 63.100 -0.197 0.000 0.771 71 P CB 0.756 32.370 31.700 -0.143 0.000 0.858 72 S N 1.856 117.406 115.700 -0.250 0.000 2.736 72 S HA 0.220 4.690 4.470 0.000 0.000 0.285 72 S C -1.087 173.408 174.600 -0.175 0.000 1.163 72 S CA -0.620 57.501 58.200 -0.132 0.000 1.025 72 S CB 0.371 63.530 63.200 -0.067 0.000 1.030 72 S HN 0.364 nan 8.310 nan 0.000 0.486 73 Q N 3.676 123.390 119.800 -0.144 0.000 2.279 73 Q HA 0.600 4.940 4.340 0.000 0.000 0.256 73 Q C -1.033 174.851 176.000 -0.194 0.000 0.937 73 Q CA -0.369 55.300 55.803 -0.223 0.000 0.933 73 Q CB 1.029 29.651 28.738 -0.193 0.000 1.189 73 Q HN 0.591 nan 8.270 nan 0.000 0.417 74 V N 4.675 124.415 119.914 -0.290 0.000 2.960 74 V HA 0.560 4.680 4.120 0.000 0.000 0.315 74 V C -0.549 175.273 176.094 -0.453 0.000 1.087 74 V CA -0.953 61.195 62.300 -0.253 0.000 0.982 74 V CB 2.148 33.895 31.823 -0.126 0.000 1.039 74 V HN 0.765 nan 8.190 nan 0.000 0.437 75 I N 2.102 122.390 120.570 -0.470 0.000 2.439 75 I HA 0.479 4.649 4.170 0.000 0.000 0.285 75 I C -1.465 174.343 176.117 -0.514 0.000 1.021 75 I CA -0.459 60.478 61.300 -0.604 0.000 1.091 75 I CB 1.202 38.741 38.000 -0.769 0.000 1.242 75 I HN 0.440 nan 8.210 nan 0.000 0.439 76 F N 7.192 126.817 119.950 -0.541 0.000 2.462 76 F HA 0.230 4.757 4.527 0.000 0.000 0.354 76 F C 0.476 176.023 175.800 -0.422 0.000 1.192 76 F CA -0.906 56.792 58.000 -0.503 0.000 1.173 76 F CB 0.332 39.128 39.000 -0.340 0.000 1.402 76 F HN 0.364 nan 8.300 nan 0.000 0.595 77 C N 4.639 123.778 119.300 -0.270 0.000 2.303 77 C HA 0.285 4.745 4.460 0.000 0.000 0.341 77 C C 0.739 175.648 174.990 -0.135 0.000 1.244 77 C CA -0.751 58.191 59.018 -0.126 0.000 1.765 77 C CB -0.875 26.919 27.740 0.090 0.000 2.379 77 C HN 0.691 nan 8.230 nan 0.000 0.530 78 N N 4.117 122.756 118.700 -0.101 0.000 2.663 78 N HA 0.173 4.913 4.740 0.000 0.000 0.250 78 N C 0.235 175.707 175.510 -0.063 0.000 1.129 78 N CA 0.090 53.078 53.050 -0.105 0.000 0.995 78 N CB 0.084 38.532 38.487 -0.066 0.000 1.324 78 N HN 0.620 nan 8.380 nan 0.000 0.512 79 R N 1.745 122.202 120.500 -0.071 0.000 4.390 79 R HA 0.171 4.511 4.340 0.000 0.000 0.229 79 R C -0.389 175.882 176.300 -0.047 0.000 1.674 79 R CA -0.311 55.761 56.100 -0.046 0.000 1.526 79 R CB -0.409 29.864 30.300 -0.045 0.000 1.418 79 R HN 0.552 nan 8.270 nan 0.000 0.790 80 S N -0.878 114.800 115.700 -0.036 0.000 2.550 80 S HA 0.368 4.838 4.470 0.000 0.000 0.270 80 S C -2.373 172.223 174.600 -0.006 0.000 1.145 80 S CA -1.241 56.945 58.200 -0.023 0.000 0.852 80 S CB 2.439 65.623 63.200 -0.026 0.000 1.119 80 S HN 0.036 nan 8.310 nan 0.000 0.465 81 P HA 0.045 nan 4.420 nan 0.000 0.237 81 P C -0.268 177.043 177.300 0.019 0.000 1.178 81 P CA 0.360 63.468 63.100 0.013 0.000 0.766 81 P CB 0.044 31.756 31.700 0.020 0.000 0.876 82 R N -0.067 120.446 120.500 0.023 0.000 2.643 82 R HA 0.413 4.753 4.340 0.000 0.000 0.272 82 R C -0.230 176.083 176.300 0.021 0.000 0.995 82 R CA -1.222 54.894 56.100 0.027 0.000 1.032 82 R CB 0.318 30.643 30.300 0.042 0.000 1.126 82 R HN -0.171 nan 8.270 nan 0.000 0.505 83 V N 2.655 122.582 119.914 0.022 0.000 2.439 83 V HA 0.062 4.183 4.120 0.000 0.000 0.271 83 V C 0.423 176.537 176.094 0.034 0.000 1.040 83 V CA -0.265 62.051 62.300 0.026 0.000 1.002 83 V CB 1.013 32.850 31.823 0.022 0.000 1.000 83 V HN 0.350 nan 8.190 nan 0.000 0.477 84 V N 6.640 126.582 119.914 0.048 0.000 2.509 84 V HA 0.336 4.456 4.120 0.000 0.000 0.284 84 V C 0.077 176.240 176.094 0.115 0.000 1.047 84 V CA -0.532 61.815 62.300 0.077 0.000 0.952 84 V CB 1.774 33.636 31.823 0.065 0.000 0.988 84 V HN 0.624 nan 8.190 nan 0.000 0.469 85 L N 8.162 129.462 121.223 0.129 0.000 2.301 85 L HA 0.544 4.884 4.340 0.000 0.000 0.278 85 L C -2.433 174.546 176.870 0.182 0.000 1.022 85 L CA -1.770 53.158 54.840 0.147 0.000 0.854 85 L CB 1.946 44.057 42.059 0.087 0.000 1.226 85 L HN 0.446 nan 8.230 nan 0.000 0.429 86 P HA 0.183 nan 4.420 nan 0.000 0.275 86 P C -1.019 176.413 177.300 0.220 0.000 1.228 86 P CA -0.258 62.898 63.100 0.092 0.000 0.786 86 P CB 2.022 33.875 31.700 0.255 0.000 0.927 87 V N 3.609 123.551 119.914 0.048 0.000 2.482 87 V HA 0.212 4.332 4.120 0.000 0.000 0.295 87 V C -0.570 175.491 176.094 -0.055 0.000 1.026 87 V CA -0.518 61.840 62.300 0.098 0.000 0.856 87 V CB 1.519 33.347 31.823 0.008 0.000 1.001 87 V HN 0.643 nan 8.190 nan 0.000 0.424 88 W N 6.708 127.702 121.300 -0.510 0.000 2.351 88 W HA 0.649 5.309 4.660 0.000 0.000 0.311 88 W C -0.765 175.399 176.519 -0.591 0.000 1.168 88 W CA -1.109 55.545 57.345 -1.152 0.000 1.200 88 W CB 0.925 29.393 29.460 -1.654 0.000 1.221 88 W HN 0.446 nan 8.180 nan 0.000 0.519 89 L N 7.333 127.885 121.223 -1.118 0.000 2.260 89 L HA 0.109 4.449 4.340 0.000 0.000 0.289 89 L C 1.143 177.056 176.870 -1.595 0.000 1.057 89 L CA -0.634 53.600 54.840 -1.011 0.000 0.811 89 L CB 0.065 41.774 42.059 -0.584 0.000 1.184 89 L HN 0.546 nan 8.230 nan 0.000 0.429 90 N N 1.619 119.480 118.700 -1.399 0.000 2.206 90 N HA -0.149 4.591 4.740 0.000 0.000 0.226 90 N C 0.765 175.713 175.510 -0.937 0.000 1.272 90 N CA 0.572 52.843 53.050 -1.300 0.000 0.863 90 N CB 0.442 38.553 38.487 -0.628 0.000 1.092 90 N HN 0.327 nan 8.380 nan 0.000 0.440 91 F N 0.107 119.792 119.950 -0.443 0.000 2.502 91 F HA -0.008 4.519 4.527 0.000 0.000 0.298 91 F C 1.763 177.442 175.800 -0.201 0.000 1.111 91 F CA 0.566 58.415 58.000 -0.253 0.000 1.445 91 F CB 0.046 38.975 39.000 -0.119 0.000 1.081 91 F HN 0.413 nan 8.300 nan 0.000 0.558 92 D N -0.897 119.452 120.400 -0.084 0.000 2.349 92 D HA 0.172 4.812 4.640 0.000 0.000 0.214 92 D C 2.090 178.306 176.300 -0.140 0.000 1.063 92 D CA 0.973 54.925 54.000 -0.080 0.000 0.847 92 D CB 0.288 41.050 40.800 -0.063 0.000 0.933 92 D HN 0.319 nan 8.370 nan 0.000 0.513 93 G N 0.988 109.648 108.800 -0.235 0.000 2.175 93 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 93 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 93 G C 0.183 174.931 174.900 -0.253 0.000 0.982 93 G CA -0.284 44.673 45.100 -0.238 0.000 0.641 93 G HN 0.180 nan 8.290 nan 0.000 0.527 94 E N 1.329 121.367 120.200 -0.270 0.000 2.316 94 E HA 0.345 4.695 4.350 0.000 0.000 0.275 94 E C -2.380 174.050 176.600 -0.284 0.000 1.029 94 E CA -1.866 54.398 56.400 -0.227 0.000 0.871 94 E CB 0.882 30.482 29.700 -0.168 0.000 1.022 94 E HN 0.170 nan 8.360 nan 0.000 0.418 95 P HA 0.037 nan 4.420 nan 0.000 0.267 95 P C -0.695 176.542 177.300 -0.104 0.000 1.209 95 P CA 0.286 63.286 63.100 -0.166 0.000 0.763 95 P CB 0.383 32.031 31.700 -0.086 0.000 0.816 96 Q N 5.454 125.211 119.800 -0.073 0.000 2.339 96 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 96 Q C -2.456 173.716 176.000 0.285 0.000 1.027 96 Q CA -2.562 53.309 55.803 0.113 0.000 0.759 96 Q CB 1.526 30.411 28.738 0.245 0.000 1.244 96 Q HN 0.319 nan 8.270 nan 0.000 0.464 97 P HA 0.026 nan 4.420 nan 0.000 0.276 97 P C -1.257 176.226 177.300 0.304 0.000 1.243 97 P CA 0.103 63.364 63.100 0.269 0.000 0.768 97 P CB 0.599 32.395 31.700 0.160 0.000 0.856 98 Y N 3.612 124.072 120.300 0.267 0.000 2.545 98 Y HA 0.421 4.972 4.550 0.000 0.000 0.324 98 Y C -1.485 174.547 175.900 0.220 0.000 1.220 98 Y CA -2.320 55.958 58.100 0.296 0.000 1.290 98 Y CB -0.360 38.396 38.460 0.493 0.000 1.355 98 Y HN 0.317 nan 8.280 nan 0.000 0.516 99 P HA 0.033 nan 4.420 nan 0.000 0.265 99 P C -0.715 176.706 177.300 0.202 0.000 1.193 99 P CA -0.076 63.130 63.100 0.176 0.000 0.765 99 P CB 0.189 31.970 31.700 0.136 0.000 0.823 100 T N 1.222 115.862 114.554 0.144 0.000 2.919 100 T HA 0.287 4.637 4.350 0.000 0.000 0.302 100 T C 0.108 174.875 174.700 0.113 0.000 1.031 100 T CA -0.616 61.562 62.100 0.130 0.000 1.127 100 T CB 0.086 69.007 68.868 0.088 0.000 0.952 100 T HN 0.146 nan 8.240 nan 0.000 0.540 101 L N 4.746 126.036 121.223 0.112 0.000 2.264 101 L HA 0.384 4.724 4.340 0.000 0.000 0.289 101 L C -2.129 174.771 176.870 0.049 0.000 1.044 101 L CA -2.508 52.380 54.840 0.081 0.000 0.807 101 L CB 1.382 43.489 42.059 0.080 0.000 1.192 101 L HN 0.476 nan 8.230 nan 0.000 0.425 102 P HA 0.064 nan 4.420 nan 0.000 0.270 102 P C -1.993 175.317 177.300 0.017 0.000 1.223 102 P CA -0.936 62.179 63.100 0.026 0.000 0.785 102 P CB 0.186 31.899 31.700 0.022 0.000 0.923 103 P HA -0.224 nan 4.420 nan 0.000 0.221 103 P C 0.973 178.274 177.300 0.001 0.000 1.151 103 P CA 2.298 65.403 63.100 0.008 0.000 0.843 103 P CB -0.202 31.504 31.700 0.010 0.000 0.778 104 G N -3.412 105.389 108.800 0.001 0.000 3.443 104 G HA2 0.085 4.045 3.960 0.000 0.000 0.252 104 G HA3 0.085 4.045 3.960 0.000 0.000 0.252 104 G C 0.258 175.157 174.900 -0.002 0.000 1.015 104 G CA 0.253 45.352 45.100 -0.002 0.000 0.891 104 G HN 0.307 nan 8.290 nan 0.000 0.510 105 T N -1.349 113.205 114.554 0.000 0.000 2.754 105 T HA 0.614 4.964 4.350 0.000 0.000 0.286 105 T C 0.425 175.120 174.700 -0.008 0.000 0.997 105 T CA 0.092 62.192 62.100 0.000 0.000 0.982 105 T CB 2.071 70.944 68.868 0.008 0.000 1.027 105 T HN 0.559 nan 8.240 nan 0.000 0.529 106 G N 0.066 108.858 108.800 -0.015 0.000 2.690 106 G HA2 0.679 4.639 3.960 0.000 0.000 0.293 106 G HA3 0.679 4.639 3.960 0.000 0.000 0.293 106 G C -1.333 173.533 174.900 -0.057 0.000 1.399 106 G CA -1.385 43.690 45.100 -0.042 0.000 0.890 106 G HN 1.038 nan 8.290 nan 0.000 0.485 107 R N -0.200 120.242 120.500 -0.096 0.000 2.680 107 R HA 0.664 5.004 4.340 0.000 0.000 0.269 107 R C -1.138 175.000 176.300 -0.270 0.000 1.026 107 R CA -1.084 54.936 56.100 -0.134 0.000 0.889 107 R CB 1.804 32.057 30.300 -0.077 0.000 1.241 107 R HN 0.513 nan 8.270 nan 0.000 0.463 108 R N 2.342 122.679 120.500 -0.272 0.000 2.308 108 R HA 0.380 4.720 4.340 0.000 0.000 0.305 108 R C -0.621 175.398 176.300 -0.468 0.000 1.053 108 R CA -0.369 55.506 56.100 -0.375 0.000 0.957 108 R CB 0.728 30.857 30.300 -0.285 0.000 1.022 108 R HN 0.497 nan 8.270 nan 0.000 0.461 109 I N 3.532 123.711 120.570 -0.650 0.000 2.689 109 I HA 0.244 4.414 4.170 0.000 0.000 0.299 109 I C -0.552 175.168 176.117 -0.662 0.000 1.059 109 I CA -0.944 59.950 61.300 -0.676 0.000 1.055 109 I CB 1.855 39.171 38.000 -1.139 0.000 1.243 109 I HN 0.727 nan 8.210 nan 0.000 0.425 110 H N 2.331 121.233 119.070 -0.279 0.000 2.519 110 H HA 0.603 5.159 4.556 0.000 0.000 0.316 110 H C 0.078 175.226 175.328 -0.299 0.000 1.065 110 H CA 0.117 55.996 56.048 -0.281 0.000 1.264 110 H CB 1.706 31.333 29.762 -0.225 0.000 1.413 110 H HN 0.611 nan 8.280 nan 0.000 0.465 111 S N 2.526 118.041 115.700 -0.308 0.000 3.132 111 S HA 0.627 5.098 4.470 0.000 0.000 0.322 111 S C -1.738 172.463 174.600 -0.665 0.000 1.124 111 S CA -0.549 57.509 58.200 -0.237 0.000 0.906 111 S CB 0.779 64.045 63.200 0.110 0.000 1.349 111 S HN 0.462 nan 8.310 nan 0.000 0.686 112 Y N 0.444 120.571 120.300 -0.289 0.000 2.588 112 Y HA 0.534 5.085 4.550 0.000 0.000 0.343 112 Y C 0.003 175.824 175.900 -0.133 0.000 1.065 112 Y CA -1.024 56.911 58.100 -0.275 0.000 1.038 112 Y CB 0.971 39.167 38.460 -0.439 0.000 1.297 112 Y HN 0.547 nan 8.280 nan 0.000 0.467 113 R N 0.416 120.984 120.500 0.112 0.000 2.640 113 R HA 0.320 4.660 4.340 0.000 0.000 0.270 113 R C 1.009 177.429 176.300 0.201 0.000 1.024 113 R CA 1.455 57.624 56.100 0.115 0.000 1.085 113 R CB -0.166 30.193 30.300 0.098 0.000 0.963 113 R HN 1.053 nan 8.270 nan 0.000 0.426 114 G N 0.762 109.671 108.800 0.182 0.000 2.225 114 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 114 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 114 G C 0.116 175.217 174.900 0.336 0.000 0.988 114 G CA -0.093 45.146 45.100 0.233 0.000 0.625 114 G HN 0.756 nan 8.290 nan 0.000 0.527 115 H N -0.595 118.599 119.070 0.207 0.000 2.679 115 H HA 0.477 5.033 4.556 0.000 0.000 0.369 115 H C -0.363 175.053 175.328 0.146 0.000 1.178 115 H CA -0.193 55.998 56.048 0.238 0.000 1.419 115 H CB 1.105 31.101 29.762 0.390 0.000 1.458 115 H HN 0.108 nan 8.280 nan 0.000 0.605 116 L N 2.202 123.474 121.223 0.082 0.000 2.333 116 L HA 0.219 4.560 4.340 0.000 0.000 0.280 116 L C -1.148 175.689 176.870 -0.055 0.000 1.004 116 L CA -0.031 54.823 54.840 0.024 0.000 0.820 116 L CB 0.939 42.948 42.059 -0.084 0.000 1.247 116 L HN 0.509 nan 8.230 nan 0.000 0.416 117 W N 5.139 126.515 121.300 0.126 0.000 2.719 117 W HA 0.832 5.492 4.660 0.000 0.000 0.352 117 W C -0.710 175.745 176.519 -0.105 0.000 1.085 117 W CA -0.649 56.713 57.345 0.030 0.000 1.187 117 W CB 1.696 31.266 29.460 0.184 0.000 1.417 117 W HN 0.325 nan 8.180 nan 0.000 0.557 118 L N 1.657 122.782 121.223 -0.164 0.000 2.505 118 L HA 0.686 5.026 4.340 0.000 0.000 0.259 118 L C -2.163 174.419 176.870 -0.480 0.000 0.952 118 L CA -0.700 54.054 54.840 -0.143 0.000 0.840 118 L CB 1.542 43.589 42.059 -0.019 0.000 1.358 118 L HN 0.385 nan 8.230 nan 0.000 0.409 119 F N 2.943 122.936 119.950 0.073 0.000 2.532 119 F HA 0.793 5.320 4.527 0.000 0.000 0.321 119 F C 0.100 175.927 175.800 0.045 0.000 1.089 119 F CA -0.615 57.400 58.000 0.025 0.000 0.926 119 F CB 1.898 40.846 39.000 -0.087 0.000 1.168 119 F HN 0.384 nan 8.300 nan 0.000 0.459 120 R N 0.268 120.885 120.500 0.197 0.000 2.817 120 R HA 0.244 4.584 4.340 0.000 0.000 0.268 120 R C -1.448 174.907 176.300 0.093 0.000 1.027 120 R CA -0.964 55.221 56.100 0.142 0.000 0.928 120 R CB 1.621 31.998 30.300 0.128 0.000 1.228 120 R HN 0.692 nan 8.270 nan 0.000 0.469 121 D N 0.867 121.299 120.400 0.055 0.000 2.383 121 D HA 0.091 4.731 4.640 0.000 0.000 0.252 121 D C 0.698 176.938 176.300 -0.099 0.000 1.166 121 D CA 0.190 54.194 54.000 0.006 0.000 0.879 121 D CB 1.394 42.200 40.800 0.010 0.000 1.164 121 D HN 0.536 nan 8.370 nan 0.000 0.462 122 A N 3.354 126.133 122.820 -0.068 0.000 2.070 122 A HA -0.025 4.295 4.320 0.000 0.000 0.220 122 A C 1.808 179.280 177.584 -0.187 0.000 1.159 122 A CA 1.513 53.484 52.037 -0.111 0.000 0.656 122 A CB -0.096 18.893 19.000 -0.017 0.000 0.800 122 A HN 0.666 nan 8.150 nan 0.000 0.453 123 G N -1.919 106.798 108.800 -0.138 0.000 2.921 123 G HA2 0.218 4.178 3.960 0.000 0.000 0.213 123 G HA3 0.218 4.178 3.960 0.000 0.000 0.213 123 G C 1.088 175.948 174.900 -0.066 0.000 1.143 123 G CA 1.405 46.454 45.100 -0.085 0.000 0.764 123 G HN 0.787 nan 8.290 nan 0.000 0.542 124 T N -4.255 110.230 114.554 -0.116 0.000 3.186 124 T HA 0.158 4.508 4.350 0.000 0.000 0.292 124 T C 0.825 175.599 174.700 0.124 0.000 0.915 124 T CA 0.456 62.591 62.100 0.059 0.000 0.902 124 T CB -0.191 68.698 68.868 0.035 0.000 1.192 124 T HN 0.313 nan 8.240 nan 0.000 0.563 125 H N 1.210 120.323 119.070 0.071 0.000 3.010 125 H HA -0.098 4.458 4.556 0.000 0.000 0.272 125 H C -0.541 174.829 175.328 0.069 0.000 1.151 125 H CA 0.857 56.949 56.048 0.074 0.000 1.159 125 H CB -2.240 27.566 29.762 0.074 0.000 1.295 125 H HN 0.484 nan 8.280 nan 0.000 0.344 126 D N 0.530 120.988 120.400 0.096 0.000 2.449 126 D HA 0.266 4.906 4.640 0.000 0.000 0.236 126 D C 1.409 177.812 176.300 0.172 0.000 1.149 126 D CA 1.137 55.188 54.000 0.086 0.000 0.878 126 D CB 0.690 41.494 40.800 0.006 0.000 1.198 126 D HN 0.482 nan 8.370 nan 0.000 0.446 127 G N 0.824 109.757 108.800 0.222 0.000 2.503 127 G HA2 0.491 4.452 3.960 0.000 0.000 0.257 127 G HA3 0.491 4.452 3.960 0.000 0.000 0.257 127 G C -0.302 174.727 174.900 0.215 0.000 1.214 127 G CA -0.367 44.858 45.100 0.208 0.000 0.839 127 G HN 0.373 nan 8.290 nan 0.000 0.559 128 L N -0.119 121.196 121.223 0.154 0.000 2.327 128 L HA 0.544 4.884 4.340 0.000 0.000 0.258 128 L C -0.242 176.670 176.870 0.071 0.000 1.024 128 L CA -0.942 53.953 54.840 0.093 0.000 0.825 128 L CB 2.146 44.262 42.059 0.096 0.000 1.386 128 L HN 0.274 nan 8.230 nan 0.000 0.417 129 L N 1.163 122.387 121.223 0.001 0.000 2.344 129 L HA 0.669 5.009 4.340 0.000 0.000 0.272 129 L C -0.688 176.152 176.870 -0.051 0.000 1.035 129 L CA -0.891 53.950 54.840 0.000 0.000 0.807 129 L CB 2.120 44.158 42.059 -0.035 0.000 1.237 129 L HN 0.243 nan 8.230 nan 0.000 0.442 130 V N 2.696 122.599 119.914 -0.018 0.000 2.447 130 V HA 0.366 4.486 4.120 0.000 0.000 0.292 130 V C -0.579 175.497 176.094 -0.031 0.000 1.021 130 V CA -0.384 61.835 62.300 -0.135 0.000 0.850 130 V CB 1.123 32.878 31.823 -0.113 0.000 1.005 130 V HN 0.925 nan 8.190 nan 0.000 0.426 131 N N 5.455 124.111 118.700 -0.073 0.000 2.727 131 N HA -0.190 4.550 4.740 0.000 0.000 0.249 131 N C 0.783 176.308 175.510 0.025 0.000 1.048 131 N CA 1.337 54.385 53.050 -0.003 0.000 0.714 131 N CB -0.695 37.832 38.487 0.067 0.000 0.959 131 N HN 0.932 nan 8.380 nan 0.000 0.544 132 Q N -5.847 113.953 119.800 -0.000 0.000 2.963 132 Q HA -0.267 4.073 4.340 0.000 0.000 0.171 132 Q C 0.940 176.957 176.000 0.028 0.000 1.703 132 Q CA 2.654 58.461 55.803 0.006 0.000 1.023 132 Q CB -2.036 26.709 28.738 0.012 0.000 0.933 132 Q HN 0.831 nan 8.270 nan 0.000 0.964 133 T N -0.318 114.273 114.554 0.062 0.000 2.867 133 T HA 0.440 4.790 4.350 0.000 0.000 0.286 133 T C 1.036 175.794 174.700 0.097 0.000 1.022 133 T CA 0.569 62.716 62.100 0.079 0.000 0.933 133 T CB 0.472 69.402 68.868 0.103 0.000 1.280 133 T HN 0.041 nan 8.240 nan 0.000 0.566 134 E N -1.292 118.971 120.200 0.105 0.000 2.140 134 E HA 0.229 4.580 4.350 0.000 0.000 0.191 134 E C -0.149 176.553 176.600 0.171 0.000 0.973 134 E CA 0.415 56.886 56.400 0.118 0.000 0.829 134 E CB 0.025 29.778 29.700 0.087 0.000 0.781 134 E HN 0.552 nan 8.360 nan 0.000 0.466 135 L N 0.606 121.937 121.223 0.180 0.000 2.362 135 L HA 0.404 4.744 4.340 0.000 0.000 0.271 135 L C -0.951 176.112 176.870 0.322 0.000 1.002 135 L CA -1.162 53.814 54.840 0.228 0.000 0.818 135 L CB 1.698 43.840 42.059 0.138 0.000 1.298 135 L HN -0.016 nan 8.230 nan 0.000 0.420 136 F N 3.383 123.498 119.950 0.274 0.000 2.427 136 F HA 0.629 5.156 4.527 0.000 0.000 0.346 136 F C -0.703 175.300 175.800 0.338 0.000 1.120 136 F CA -0.785 57.395 58.000 0.299 0.000 1.033 136 F CB 1.415 40.650 39.000 0.392 0.000 1.126 136 F HN 0.020 nan 8.300 nan 0.000 0.462 137 V N 7.799 127.432 119.914 -0.469 0.000 2.376 137 V HA 0.343 4.463 4.120 0.000 0.000 0.287 137 V C -2.265 173.445 176.094 -0.640 0.000 1.015 137 V CA -1.972 60.111 62.300 -0.360 0.000 0.834 137 V CB 1.181 32.953 31.823 -0.085 0.000 1.001 137 V HN 0.665 nan 8.190 nan 0.000 0.428 138 P HA 0.129 nan 4.420 nan 0.000 0.262 138 P C 0.035 177.277 177.300 -0.097 0.000 1.182 138 P CA 0.544 63.464 63.100 -0.300 0.000 0.761 138 P CB 0.516 32.201 31.700 -0.025 0.000 0.795 139 S N 3.186 118.870 115.700 -0.028 0.000 2.776 139 S HA 0.444 4.914 4.470 0.000 0.000 0.306 139 S C -0.144 174.475 174.600 0.033 0.000 1.114 139 S CA -0.982 57.227 58.200 0.016 0.000 0.973 139 S CB 0.130 63.349 63.200 0.032 0.000 1.250 139 S HN 0.278 nan 8.310 nan 0.000 0.549 140 L N 2.892 124.137 121.223 0.037 0.000 2.825 140 L HA 0.063 4.403 4.340 0.000 0.000 0.278 140 L C 1.339 178.229 176.870 0.032 0.000 1.125 140 L CA 0.391 55.252 54.840 0.034 0.000 1.023 140 L CB -1.468 40.611 42.059 0.034 0.000 1.377 140 L HN 0.816 nan 8.230 nan 0.000 0.471 141 N N 3.361 122.074 118.700 0.023 0.000 2.093 141 N HA -0.101 4.639 4.740 0.000 0.000 0.191 141 N C 0.029 175.549 175.510 0.016 0.000 1.062 141 N CA 0.931 53.991 53.050 0.016 0.000 0.854 141 N CB 0.095 38.578 38.487 -0.007 0.000 1.043 141 N HN 0.387 nan 8.380 nan 0.000 0.438 142 V N 3.510 123.431 119.914 0.011 0.000 2.832 142 V HA -0.139 3.981 4.120 0.000 0.000 0.284 142 V C -0.520 175.583 176.094 0.015 0.000 0.997 142 V CA 1.370 63.677 62.300 0.011 0.000 1.196 142 V CB -1.346 30.485 31.823 0.012 0.000 0.832 142 V HN 0.716 nan 8.190 nan 0.000 0.453 143 D N 3.504 123.913 120.400 0.015 0.000 3.351 143 D HA 0.023 4.664 4.640 0.000 0.000 0.108 143 D C 0.231 176.542 176.300 0.018 0.000 0.777 143 D CA 0.453 54.462 54.000 0.016 0.000 1.872 143 D CB -1.096 39.715 40.800 0.017 0.000 0.405 143 D HN 1.398 nan 8.370 nan 0.000 0.834 144 G N 1.089 109.899 108.800 0.016 0.000 2.176 144 G HA2 -0.397 3.563 3.960 0.000 0.000 0.232 144 G HA3 -0.397 3.563 3.960 0.000 0.000 0.232 144 G C 0.971 175.887 174.900 0.026 0.000 0.986 144 G CA 1.199 46.311 45.100 0.020 0.000 0.643 144 G HN 0.719 nan 8.290 nan 0.000 0.522 145 Q N -0.399 119.413 119.800 0.020 0.000 2.525 145 Q HA -0.259 4.081 4.340 0.000 0.000 0.429 145 Q C -1.555 174.453 176.000 0.014 0.000 1.198 145 Q CA 2.446 58.256 55.803 0.012 0.000 0.960 145 Q CB -2.696 26.041 28.738 -0.001 0.000 1.570 145 Q HN 0.625 nan 8.270 nan 0.000 1.009 146 P HA 0.004 nan 4.420 nan 0.000 0.260 146 P C -0.552 176.787 177.300 0.066 0.000 1.185 146 P CA 0.744 63.841 63.100 -0.005 0.000 0.763 146 P CB 0.169 31.855 31.700 -0.024 0.000 0.776 147 I N 4.767 125.371 120.570 0.056 0.000 2.395 147 I HA 0.217 4.388 4.170 0.000 0.000 0.289 147 I C 0.779 176.953 176.117 0.095 0.000 1.023 147 I CA -0.658 60.735 61.300 0.154 0.000 1.350 147 I CB -0.390 37.754 38.000 0.240 0.000 1.409 147 I HN 0.257 nan 8.210 nan 0.000 0.507 148 F N 4.458 124.410 119.950 0.002 0.000 2.410 148 F HA 0.476 5.003 4.527 0.000 0.000 0.348 148 F C 0.560 176.210 175.800 -0.251 0.000 1.106 148 F CA -0.323 57.617 58.000 -0.100 0.000 1.163 148 F CB 1.341 40.291 39.000 -0.083 0.000 1.129 148 F HN 0.534 nan 8.300 nan 0.000 0.516 149 A N 5.477 128.021 122.820 -0.460 0.000 2.399 149 A HA 0.380 4.700 4.320 0.000 0.000 0.327 149 A C -0.696 176.597 177.584 -0.484 0.000 1.367 149 A CA -0.821 50.764 52.037 -0.752 0.000 0.842 149 A CB -0.199 18.095 19.000 -1.177 0.000 1.142 149 A HN 0.663 nan 8.150 nan 0.000 0.495 150 N N 2.450 120.994 118.700 -0.260 0.000 2.401 150 N HA 0.254 4.994 4.740 0.000 0.000 0.255 150 N C -0.676 174.659 175.510 -0.291 0.000 1.110 150 N CA 0.275 53.222 53.050 -0.171 0.000 0.949 150 N CB 1.185 39.642 38.487 -0.050 0.000 1.110 150 N HN 0.567 nan 8.380 nan 0.000 0.490 151 I N 1.903 122.266 120.570 -0.345 0.000 2.304 151 I HA 0.170 4.340 4.170 0.000 0.000 0.291 151 I C 0.747 176.750 176.117 -0.190 0.000 1.018 151 I CA -0.326 60.755 61.300 -0.365 0.000 1.260 151 I CB 0.932 38.631 38.000 -0.502 0.000 1.390 151 I HN 0.393 nan 8.210 nan 0.000 0.475 152 T N 3.815 118.283 114.554 -0.142 0.000 2.906 152 T HA 0.628 4.978 4.350 0.000 0.000 0.295 152 T C -0.385 174.260 174.700 -0.092 0.000 1.075 152 T CA -0.971 61.069 62.100 -0.099 0.000 1.005 152 T CB 1.383 70.197 68.868 -0.090 0.000 1.136 152 T HN 0.266 nan 8.240 nan 0.000 0.498 153 L N 2.886 124.054 121.223 -0.092 0.000 2.439 153 L HA 0.418 4.758 4.340 0.000 0.000 0.269 153 L C -1.503 175.217 176.870 -0.250 0.000 1.179 153 L CA -1.763 52.989 54.840 -0.148 0.000 0.828 153 L CB 0.556 42.547 42.059 -0.113 0.000 1.106 153 L HN 0.603 nan 8.230 nan 0.000 0.467 154 P HA 0.137 nan 4.420 nan 0.000 0.284 154 P C -0.837 176.190 177.300 -0.456 0.000 1.292 154 P CA -0.475 62.400 63.100 -0.376 0.000 0.800 154 P CB 1.249 32.729 31.700 -0.366 0.000 1.188 155 V N 1.406 121.160 119.914 -0.267 0.000 2.313 155 V HA 0.065 4.185 4.120 0.000 0.000 0.252 155 V C 0.160 176.166 176.094 -0.146 0.000 1.112 155 V CA -0.177 62.015 62.300 -0.181 0.000 0.984 155 V CB -2.039 29.736 31.823 -0.081 0.000 1.157 155 V HN 0.310 nan 8.190 nan 0.000 0.493 156 Y N 2.559 122.859 120.300 -0.000 0.000 2.607 156 Y HA 0.184 4.734 4.550 0.000 0.000 0.348 156 Y C 1.624 177.521 175.900 -0.004 0.000 1.261 156 Y CA -0.001 58.099 58.100 -0.001 0.000 1.480 156 Y CB 0.158 38.615 38.460 -0.004 0.000 1.358 156 Y HN 0.676 nan 8.280 nan 0.000 0.630 157 T N -0.555 114.107 114.554 0.181 0.000 2.868 157 T HA 0.162 4.512 4.350 0.000 0.000 0.292 157 T C 1.000 175.747 174.700 0.077 0.000 1.028 157 T CA -0.801 61.352 62.100 0.089 0.000 1.059 157 T CB 0.773 69.677 68.868 0.059 0.000 0.991 157 T HN 0.608 nan 8.240 nan 0.000 0.531 158 L N 0.882 122.130 121.223 0.042 0.000 2.083 158 L HA 0.057 4.397 4.340 0.000 0.000 0.209 158 L C 2.611 179.483 176.870 0.003 0.000 1.083 158 L CA 1.883 56.738 54.840 0.024 0.000 0.752 158 L CB -0.944 41.122 42.059 0.012 0.000 0.899 158 L HN 0.925 nan 8.230 nan 0.000 0.433 159 K N -0.616 119.783 120.400 -0.003 0.000 2.002 159 K HA -0.273 4.047 4.320 0.000 0.000 0.209 159 K C 2.147 178.723 176.600 -0.041 0.000 1.048 159 K CA 1.768 58.041 56.287 -0.024 0.000 0.930 159 K CB -0.214 32.274 32.500 -0.020 0.000 0.714 159 K HN 0.269 nan 8.250 nan 0.000 0.438 160 E N 0.803 120.986 120.200 -0.028 0.000 2.085 160 E HA -0.213 4.137 4.350 0.000 0.000 0.194 160 E C 1.994 178.516 176.600 -0.129 0.000 0.994 160 E CA 1.391 57.749 56.400 -0.071 0.000 0.801 160 E CB -0.158 29.525 29.700 -0.028 0.000 0.743 160 E HN 0.187 nan 8.360 nan 0.000 0.453 161 R N -0.361 120.100 120.500 -0.065 0.000 2.096 161 R HA -0.065 4.275 4.340 0.000 0.000 0.235 161 R C 2.273 178.523 176.300 -0.084 0.000 1.127 161 R CA 1.810 57.865 56.100 -0.074 0.000 0.968 161 R CB -1.024 29.293 30.300 0.027 0.000 0.861 161 R HN 0.337 nan 8.270 nan 0.000 0.440 162 C N -0.262 118.998 119.300 -0.067 0.000 2.457 162 C HA 0.077 4.537 4.460 0.000 0.000 0.278 162 C C 2.522 177.451 174.990 -0.103 0.000 1.309 162 C CA 0.303 59.278 59.018 -0.071 0.000 1.735 162 C CB -1.009 26.696 27.740 -0.058 0.000 1.992 162 C HN 0.470 nan 8.230 nan 0.000 0.493 163 L N 0.483 121.632 121.223 -0.123 0.000 2.083 163 L HA -0.240 4.100 4.340 0.000 0.000 0.209 163 L C 2.773 179.536 176.870 -0.178 0.000 1.083 163 L CA 1.551 56.294 54.840 -0.162 0.000 0.752 163 L CB -0.711 41.251 42.059 -0.161 0.000 0.899 163 L HN 0.466 nan 8.230 nan 0.000 0.433 164 Q N -0.727 118.967 119.800 -0.177 0.000 2.084 164 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 164 Q C 2.343 178.275 176.000 -0.113 0.000 0.978 164 Q CA 1.539 57.239 55.803 -0.172 0.000 0.844 164 Q CB -0.128 28.475 28.738 -0.225 0.000 0.898 164 Q HN 0.359 nan 8.270 nan 0.000 0.426 165 V N -0.035 119.822 119.914 -0.094 0.000 2.358 165 V HA -0.201 3.919 4.120 0.000 0.000 0.246 165 V C 2.177 178.239 176.094 -0.054 0.000 1.047 165 V CA 1.268 63.533 62.300 -0.058 0.000 1.035 165 V CB -0.403 31.394 31.823 -0.044 0.000 0.658 165 V HN 0.178 nan 8.190 nan 0.000 0.452 166 V N 0.016 119.881 119.914 -0.082 0.000 2.307 166 V HA -0.249 3.872 4.120 0.000 0.000 0.245 166 V C 2.601 178.651 176.094 -0.074 0.000 1.045 166 V CA 2.055 64.304 62.300 -0.085 0.000 1.024 166 V CB -0.791 30.951 31.823 -0.134 0.000 0.651 166 V HN 0.454 nan 8.190 nan 0.000 0.449 167 R N 1.019 121.447 120.500 -0.120 0.000 2.103 167 R HA -0.170 4.170 4.340 0.000 0.000 0.242 167 R C 2.494 178.838 176.300 0.073 0.000 1.142 167 R CA 1.813 57.895 56.100 -0.029 0.000 0.960 167 R CB -0.642 29.596 30.300 -0.103 0.000 0.858 167 R HN 0.688 nan 8.270 nan 0.000 0.439 168 S N 0.057 115.769 115.700 0.019 0.000 2.507 168 S HA -0.022 4.448 4.470 0.000 0.000 0.235 168 S C 1.741 176.369 174.600 0.046 0.000 0.988 168 S CA 0.752 58.973 58.200 0.035 0.000 0.944 168 S CB -0.064 63.140 63.200 0.008 0.000 0.762 168 S HN 0.247 nan 8.310 nan 0.000 0.526 169 L N 0.092 121.344 121.223 0.048 0.000 2.445 169 L HA 0.455 4.795 4.340 0.000 0.000 0.207 169 L C 0.856 177.776 176.870 0.084 0.000 1.053 169 L CA 0.035 54.906 54.840 0.052 0.000 0.841 169 L CB 0.297 42.374 42.059 0.030 0.000 1.074 169 L HN 0.277 nan 8.230 nan 0.000 0.479 170 V N 1.315 121.309 119.914 0.134 0.000 2.532 170 V HA 0.274 4.394 4.120 0.000 0.000 0.295 170 V C -0.144 176.113 176.094 0.272 0.000 1.041 170 V CA -0.792 61.628 62.300 0.201 0.000 0.926 170 V CB 1.573 33.541 31.823 0.243 0.000 0.992 170 V HN 0.127 nan 8.190 nan 0.000 0.457 171 K N 6.588 127.069 120.400 0.136 0.000 2.401 171 K HA 0.223 4.543 4.320 0.000 0.000 0.278 171 K C -1.859 174.629 176.600 -0.186 0.000 1.018 171 K CA -1.147 55.153 56.287 0.022 0.000 0.981 171 K CB 0.757 33.251 32.500 -0.011 0.000 0.933 171 K HN 0.476 nan 8.250 nan 0.000 0.477 172 P HA -0.262 nan 4.420 nan 0.000 0.217 172 P C 0.586 177.486 177.300 -0.667 0.000 1.148 172 P CA 1.400 63.921 63.100 -0.965 0.000 0.828 172 P CB 0.104 31.523 31.700 -0.469 0.000 0.783 173 E N -0.877 119.132 120.200 -0.319 0.000 2.409 173 E HA -0.115 4.236 4.350 0.000 0.000 0.198 173 E C 0.956 177.475 176.600 -0.135 0.000 1.024 173 E CA 0.886 57.172 56.400 -0.190 0.000 0.861 173 E CB -0.867 28.764 29.700 -0.116 0.000 0.788 173 E HN 0.424 nan 8.360 nan 0.000 0.521 174 N N -0.742 117.889 118.700 -0.115 0.000 2.187 174 N HA 0.055 4.795 4.740 0.000 0.000 0.212 174 N C 0.282 175.885 175.510 0.154 0.000 1.152 174 N CA -0.291 52.768 53.050 0.015 0.000 0.872 174 N CB 0.292 38.811 38.487 0.053 0.000 1.025 174 N HN 0.034 nan 8.380 nan 0.000 0.514 175 Y N 1.556 121.867 120.300 0.019 0.000 2.165 175 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 175 Y C 2.185 178.103 175.900 0.030 0.000 1.155 175 Y CA 0.789 58.927 58.100 0.063 0.000 1.164 175 Y CB -0.238 38.268 38.460 0.077 0.000 0.978 175 Y HN 0.007 nan 8.280 nan 0.000 0.513 176 R N 0.624 121.111 120.500 -0.022 0.000 2.341 176 R HA -0.081 4.259 4.340 0.000 0.000 0.213 176 R C 1.634 177.906 176.300 -0.047 0.000 1.082 176 R CA 0.555 56.461 56.100 -0.325 0.000 1.017 176 R CB -0.325 29.785 30.300 -0.318 0.000 0.860 176 R HN 0.449 nan 8.270 nan 0.000 0.473 177 R N -0.199 120.349 120.500 0.080 0.000 2.334 177 R HA 0.232 4.572 4.340 0.000 0.000 0.216 177 R C 0.388 176.780 176.300 0.154 0.000 0.905 177 R CA -0.105 56.054 56.100 0.100 0.000 1.064 177 R CB 0.302 30.642 30.300 0.067 0.000 1.046 177 R HN 0.027 nan 8.270 nan 0.000 0.508 178 L N 1.231 122.600 121.223 0.243 0.000 2.417 178 L HA 0.078 4.418 4.340 0.000 0.000 0.268 178 L C 0.300 177.279 176.870 0.183 0.000 1.158 178 L CA -0.230 54.728 54.840 0.197 0.000 0.819 178 L CB 0.655 42.830 42.059 0.193 0.000 1.112 178 L HN -0.099 nan 8.230 nan 0.000 0.458 179 D N 3.900 124.344 120.400 0.074 0.000 2.619 179 D HA 0.327 4.967 4.640 0.000 0.000 0.224 179 D C -0.450 175.813 176.300 -0.063 0.000 1.133 179 D CA -0.085 53.933 54.000 0.030 0.000 1.017 179 D CB -0.180 40.633 40.800 0.022 0.000 1.077 179 D HN 0.328 nan 8.370 nan 0.000 0.503 180 I N -2.115 118.339 120.570 -0.194 0.000 3.174 180 I HA 0.530 4.700 4.170 0.000 0.000 0.313 180 I C -0.057 175.751 176.117 -0.515 0.000 1.155 180 I CA -1.452 59.651 61.300 -0.327 0.000 0.977 180 I CB 1.314 39.105 38.000 -0.348 0.000 1.248 180 I HN -0.326 nan 8.210 nan 0.000 0.453 181 V N 2.145 121.845 119.914 -0.357 0.000 3.061 181 V HA -0.049 4.071 4.120 0.000 0.000 0.306 181 V C 1.702 177.539 176.094 -0.429 0.000 1.118 181 V CA 0.261 62.392 62.300 -0.282 0.000 1.231 181 V CB 0.224 31.950 31.823 -0.161 0.000 0.956 181 V HN 0.874 nan 8.190 nan 0.000 0.499 182 R N 2.607 123.017 120.500 -0.150 0.000 2.096 182 R HA -0.113 4.227 4.340 0.000 0.000 0.235 182 R C 2.400 178.744 176.300 0.072 0.000 1.127 182 R CA 1.907 58.064 56.100 0.094 0.000 0.968 182 R CB -0.737 29.656 30.300 0.154 0.000 0.861 182 R HN 0.956 nan 8.270 nan 0.000 0.440 183 S N -0.459 115.235 115.700 -0.011 0.000 2.423 183 S HA -0.068 4.402 4.470 0.000 0.000 0.231 183 S C 1.925 176.518 174.600 -0.010 0.000 1.014 183 S CA 0.966 59.170 58.200 0.007 0.000 0.965 183 S CB -0.351 62.844 63.200 -0.010 0.000 0.785 183 S HN 0.366 nan 8.310 nan 0.000 0.495 184 L N -0.700 120.468 121.223 -0.093 0.000 2.313 184 L HA 0.049 4.389 4.340 0.000 0.000 0.214 184 L C 2.323 179.174 176.870 -0.030 0.000 1.119 184 L CA 0.789 55.568 54.840 -0.101 0.000 0.809 184 L CB -0.561 41.393 42.059 -0.175 0.000 0.933 184 L HN 0.248 nan 8.230 nan 0.000 0.449 185 Y N 0.617 120.913 120.300 -0.006 0.000 2.200 185 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 185 Y C 2.593 178.522 175.900 0.048 0.000 1.137 185 Y CA 1.091 59.207 58.100 0.027 0.000 1.163 185 Y CB -0.463 38.028 38.460 0.051 0.000 0.988 185 Y HN 0.140 nan 8.280 nan 0.000 0.518 186 E N 0.097 120.427 120.200 0.216 0.000 2.051 186 E HA -0.173 4.177 4.350 0.000 0.000 0.192 186 E C 1.837 178.496 176.600 0.100 0.000 0.991 186 E CA 1.575 58.058 56.400 0.138 0.000 0.799 186 E CB -0.177 29.581 29.700 0.096 0.000 0.748 186 E HN 0.371 nan 8.360 nan 0.000 0.449 187 D N 0.016 120.449 120.400 0.053 0.000 2.178 187 D HA -0.161 4.479 4.640 0.000 0.000 0.201 187 D C 2.015 178.303 176.300 -0.020 0.000 0.980 187 D CA 0.756 54.761 54.000 0.009 0.000 0.842 187 D CB -0.101 40.685 40.800 -0.023 0.000 0.948 187 D HN 0.223 nan 8.370 nan 0.000 0.472 188 L N 0.784 121.984 121.223 -0.039 0.000 2.027 188 L HA -0.131 4.209 4.340 0.000 0.000 0.206 188 L C 2.272 179.177 176.870 0.058 0.000 1.074 188 L CA 1.139 55.879 54.840 -0.167 0.000 0.745 188 L CB -0.257 41.547 42.059 -0.425 0.000 0.898 188 L HN -0.043 nan 8.230 nan 0.000 0.433 189 E N -0.640 119.736 120.200 0.294 0.000 2.338 189 E HA -0.203 4.147 4.350 0.000 0.000 0.197 189 E C 0.317 177.163 176.600 0.410 0.000 1.007 189 E CA 0.463 57.142 56.400 0.464 0.000 0.849 189 E CB -0.105 29.776 29.700 0.302 0.000 0.774 189 E HN 0.282 nan 8.360 nan 0.000 0.506 190 D N 0.758 121.297 120.400 0.232 0.000 2.713 190 D HA 0.008 4.648 4.640 0.000 0.000 0.229 190 D C -0.694 175.701 176.300 0.160 0.000 1.136 190 D CA -0.199 53.904 54.000 0.171 0.000 1.010 190 D CB -0.371 40.481 40.800 0.088 0.000 1.084 190 D HN 0.001 nan 8.370 nan 0.000 0.495 191 H N 0.984 120.088 119.070 0.057 0.000 2.929 191 H HA 0.153 4.709 4.556 0.000 0.000 0.358 191 H C -1.766 173.583 175.328 0.034 0.000 1.111 191 H CA -0.909 55.171 56.048 0.053 0.000 1.409 191 H CB -0.238 29.562 29.762 0.063 0.000 1.373 191 H HN 0.304 nan 8.280 nan 0.000 0.610 192 P HA 0.043 nan 4.420 nan 0.000 0.268 192 P C -0.295 177.068 177.300 0.105 0.000 1.205 192 P CA 0.100 63.259 63.100 0.099 0.000 0.771 192 P CB 0.559 32.317 31.700 0.098 0.000 0.858 193 N N 1.752 120.489 118.700 0.061 0.000 2.369 193 N HA 0.092 4.832 4.740 0.000 0.000 0.287 193 N C 0.502 176.019 175.510 0.011 0.000 1.067 193 N CA -0.373 52.674 53.050 -0.005 0.000 0.888 193 N CB 1.877 40.357 38.487 -0.012 0.000 1.616 193 N HN -0.100 nan 8.380 nan 0.000 0.482 194 V N 2.798 122.709 119.914 -0.005 0.000 2.358 194 V HA -0.170 3.950 4.120 0.000 0.000 0.246 194 V C 2.328 178.417 176.094 -0.010 0.000 1.047 194 V CA 1.651 63.960 62.300 0.015 0.000 1.035 194 V CB -0.468 31.371 31.823 0.026 0.000 0.658 194 V HN 0.671 nan 8.190 nan 0.000 0.452 195 Q N 0.483 120.266 119.800 -0.029 0.000 2.119 195 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 195 Q C 2.105 178.092 176.000 -0.021 0.000 0.972 195 Q CA 1.645 57.428 55.803 -0.034 0.000 0.847 195 Q CB -0.278 28.435 28.738 -0.041 0.000 0.903 195 Q HN 0.476 nan 8.270 nan 0.000 0.433 196 K N 0.384 120.776 120.400 -0.013 0.000 2.057 196 K HA -0.113 4.207 4.320 0.000 0.000 0.207 196 K C 1.315 177.918 176.600 0.006 0.000 1.049 196 K CA 1.767 58.053 56.287 -0.002 0.000 0.931 196 K CB -0.324 32.180 32.500 0.007 0.000 0.714 196 K HN 0.254 nan 8.250 nan 0.000 0.440 197 D N 0.039 120.447 120.400 0.013 0.000 2.178 197 D HA -0.117 4.523 4.640 0.000 0.000 0.202 197 D C 1.849 178.154 176.300 0.009 0.000 0.974 197 D CA 0.807 54.819 54.000 0.022 0.000 0.841 197 D CB -0.028 40.794 40.800 0.038 0.000 0.953 197 D HN 0.179 nan 8.370 nan 0.000 0.478 198 L N 0.641 121.861 121.223 -0.005 0.000 2.027 198 L HA -0.134 4.206 4.340 0.000 0.000 0.206 198 L C 2.293 179.153 176.870 -0.017 0.000 1.074 198 L CA 1.145 55.973 54.840 -0.019 0.000 0.745 198 L CB -0.330 41.704 42.059 -0.041 0.000 0.898 198 L HN -0.014 nan 8.230 nan 0.000 0.433 199 E N -0.494 119.697 120.200 -0.016 0.000 2.160 199 E HA -0.209 4.141 4.350 0.000 0.000 0.195 199 E C 2.347 178.944 176.600 -0.005 0.000 0.991 199 E CA 0.748 57.140 56.400 -0.013 0.000 0.810 199 E CB 0.071 29.764 29.700 -0.012 0.000 0.742 199 E HN 0.316 nan 8.360 nan 0.000 0.466 200 R N 0.482 120.983 120.500 0.002 0.000 2.061 200 R HA -0.077 4.263 4.340 0.000 0.000 0.230 200 R C 2.530 178.834 176.300 0.008 0.000 1.140 200 R CA 0.907 57.012 56.100 0.008 0.000 0.940 200 R CB -0.971 29.338 30.300 0.016 0.000 0.839 200 R HN 0.236 nan 8.270 nan 0.000 0.429 201 L N 0.530 121.758 121.223 0.009 0.000 2.013 201 L HA -0.214 4.126 4.340 0.000 0.000 0.212 201 L C 2.518 179.390 176.870 0.003 0.000 1.073 201 L CA 1.811 56.657 54.840 0.010 0.000 0.753 201 L CB -0.903 41.162 42.059 0.010 0.000 0.890 201 L HN 0.246 nan 8.230 nan 0.000 0.432 202 T N -1.012 113.539 114.554 -0.005 0.000 2.652 202 T HA -0.268 4.082 4.350 0.000 0.000 0.267 202 T C 1.741 176.439 174.700 -0.004 0.000 1.039 202 T CA 1.660 63.755 62.100 -0.008 0.000 1.153 202 T CB -0.527 68.332 68.868 -0.016 0.000 0.863 202 T HN 0.533 nan 8.240 nan 0.000 0.428 203 Q N 1.429 121.227 119.800 -0.002 0.000 2.516 203 Q HA 0.511 4.851 4.340 0.000 0.000 0.245 203 Q C 0.342 176.345 176.000 0.004 0.000 0.958 203 Q CA 0.825 56.628 55.803 0.000 0.000 0.959 203 Q CB -1.572 27.166 28.738 0.001 0.000 1.403 203 Q HN 0.854 nan 8.270 nan 0.000 0.405 204 E N 0.000 120.203 120.200 0.005 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.405 56.400 0.008 0.000 0.976 204 E CB 0.000 29.707 29.700 0.011 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440