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 2y79_1_A DATA FIRST_RESID 58 DATA SEQUENCE GAMDPDLEAT LRAIVHSATS LVDARYGAMA VHDRQHRVLH FVYEGIDEET DATA SEQUENCE VRRIGHLPKG LGVIGLLIED PKPLRLDDVS AHPASIGFPP YHPPMRTFLG DATA SEQUENCE VPVRVRDESF GTLYLTDKTN GQPFSDDDEV LVQALAAAAG IAVANARLYQ 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 58 G C 0.000 175.014 174.900 0.190 0.000 0.946 58 G CA 0.000 45.170 45.100 0.117 0.000 0.502 59 A N -0.102 122.792 122.820 0.123 0.000 2.386 59 A HA 0.644 4.965 4.320 0.002 0.000 0.248 59 A C 0.792 178.379 177.584 0.005 0.000 1.082 59 A CA 0.016 52.103 52.037 0.083 0.000 0.789 59 A CB 0.208 19.224 19.000 0.028 0.000 1.025 59 A HN 0.771 nan 8.150 nan 0.000 0.490 60 M N 0.802 120.278 119.600 -0.207 0.000 2.250 60 M HA 0.003 4.485 4.480 0.002 0.000 0.325 60 M C 0.367 176.590 176.300 -0.127 0.000 1.084 60 M CA 0.181 55.302 55.300 -0.297 0.000 1.161 60 M CB 0.109 32.436 32.600 -0.454 0.000 1.481 60 M HN 0.896 nan 8.290 nan 0.000 0.449 61 D N 3.159 123.505 120.400 -0.089 0.000 2.583 61 D HA -0.053 4.589 4.640 0.002 0.000 0.232 61 D C -1.910 174.332 176.300 -0.096 0.000 1.128 61 D CA -0.612 53.345 54.000 -0.071 0.000 0.859 61 D CB 0.814 41.574 40.800 -0.068 0.000 1.169 61 D HN 0.217 nan 8.370 nan 0.000 0.481 62 P HA -0.117 nan 4.420 nan 0.000 0.216 62 P C 0.589 177.830 177.300 -0.099 0.000 1.150 62 P CA 0.836 63.885 63.100 -0.085 0.000 0.837 62 P CB 0.206 31.866 31.700 -0.067 0.000 0.786 63 D N -0.791 119.540 120.400 -0.115 0.000 2.097 63 D HA -0.120 4.522 4.640 0.002 0.000 0.197 63 D C 1.927 178.154 176.300 -0.120 0.000 0.984 63 D CA 0.928 54.853 54.000 -0.125 0.000 0.826 63 D CB -0.681 40.021 40.800 -0.163 0.000 0.973 63 D HN 0.037 nan 8.370 nan 0.000 0.460 64 L N 1.599 122.747 121.223 -0.125 0.000 2.012 64 L HA -0.198 4.143 4.340 0.002 0.000 0.210 64 L C 2.229 179.031 176.870 -0.113 0.000 1.073 64 L CA 1.895 56.667 54.840 -0.114 0.000 0.748 64 L CB -0.566 41.430 42.059 -0.106 0.000 0.891 64 L HN -0.015 nan 8.230 nan 0.000 0.431 65 E N -0.817 119.309 120.200 -0.123 0.000 2.077 65 E HA -0.218 4.133 4.350 0.002 0.000 0.193 65 E C 2.101 178.634 176.600 -0.112 0.000 0.989 65 E CA 1.137 57.461 56.400 -0.127 0.000 0.800 65 E CB -0.228 29.391 29.700 -0.134 0.000 0.746 65 E HN 0.591 nan 8.360 nan 0.000 0.452 66 A N 0.224 122.982 122.820 -0.102 0.000 1.908 66 A HA -0.189 4.132 4.320 0.002 0.000 0.218 66 A C 2.393 179.925 177.584 -0.086 0.000 1.181 66 A CA 2.100 54.081 52.037 -0.093 0.000 0.627 66 A CB -0.984 17.964 19.000 -0.086 0.000 0.818 66 A HN 0.360 nan 8.150 nan 0.000 0.445 67 T N 0.409 114.911 114.554 -0.088 0.000 2.737 67 T HA -0.044 4.307 4.350 0.002 0.000 0.265 67 T C 1.835 176.490 174.700 -0.076 0.000 1.038 67 T CA 1.428 63.480 62.100 -0.079 0.000 1.144 67 T CB -0.378 68.439 68.868 -0.084 0.000 0.866 67 T HN 0.372 nan 8.240 nan 0.000 0.434 68 L N 0.471 121.643 121.223 -0.085 0.000 2.046 68 L HA -0.076 4.265 4.340 0.002 0.000 0.208 68 L C 2.881 179.697 176.870 -0.090 0.000 1.077 68 L CA 1.366 56.156 54.840 -0.084 0.000 0.747 68 L CB -0.547 41.461 42.059 -0.085 0.000 0.896 68 L HN 0.169 nan 8.230 nan 0.000 0.432 69 R N 0.057 120.497 120.500 -0.101 0.000 2.096 69 R HA -0.118 4.224 4.340 0.002 0.000 0.235 69 R C 2.419 178.686 176.300 -0.054 0.000 1.127 69 R CA 1.266 57.304 56.100 -0.103 0.000 0.968 69 R CB -0.446 29.778 30.300 -0.126 0.000 0.861 69 R HN 0.355 nan 8.270 nan 0.000 0.440 70 A N 1.049 123.842 122.820 -0.046 0.000 1.930 70 A HA -0.094 4.227 4.320 0.002 0.000 0.217 70 A C 2.104 179.693 177.584 0.007 0.000 1.175 70 A CA 1.014 53.048 52.037 -0.005 0.000 0.627 70 A CB -0.303 18.682 19.000 -0.024 0.000 0.815 70 A HN 0.160 nan 8.150 nan 0.000 0.443 71 I N -0.692 119.860 120.570 -0.030 0.000 2.286 71 I HA -0.177 3.995 4.170 0.002 0.000 0.245 71 I C 2.339 178.427 176.117 -0.049 0.000 1.104 71 I CA 0.855 62.131 61.300 -0.041 0.000 1.397 71 I CB -0.166 37.802 38.000 -0.053 0.000 1.072 71 I HN 0.143 nan 8.210 nan 0.000 0.417 72 V N 0.462 120.342 119.914 -0.057 0.000 2.287 72 V HA -0.359 3.762 4.120 0.002 0.000 0.248 72 V C 2.502 178.574 176.094 -0.037 0.000 1.053 72 V CA 2.439 64.696 62.300 -0.072 0.000 1.027 72 V CB -0.908 30.851 31.823 -0.107 0.000 0.646 72 V HN 0.506 nan 8.190 nan 0.000 0.447 73 H N 0.168 119.187 119.070 -0.084 0.000 2.353 73 H HA -0.128 4.429 4.556 0.002 0.000 0.300 73 H C 2.452 177.748 175.328 -0.052 0.000 1.090 73 H CA 2.067 58.075 56.048 -0.067 0.000 1.327 73 H CB -0.184 29.538 29.762 -0.067 0.000 1.383 73 H HN 0.340 nan 8.280 nan 0.000 0.508 74 S N -0.153 115.469 115.700 -0.131 0.000 2.356 74 S HA -0.142 4.329 4.470 0.002 0.000 0.223 74 S C 2.398 176.905 174.600 -0.156 0.000 1.032 74 S CA 0.921 59.023 58.200 -0.162 0.000 1.005 74 S CB -0.643 62.520 63.200 -0.063 0.000 0.867 74 S HN 0.680 nan 8.310 nan 0.000 0.449 75 A N 1.256 124.007 122.820 -0.115 0.000 1.865 75 A HA -0.152 4.169 4.320 0.002 0.000 0.217 75 A C 2.353 179.877 177.584 -0.100 0.000 1.191 75 A CA 2.288 54.265 52.037 -0.099 0.000 0.623 75 A CB -1.512 17.429 19.000 -0.098 0.000 0.826 75 A HN 0.499 nan 8.150 nan 0.000 0.444 76 T N -0.569 113.916 114.554 -0.115 0.000 2.708 76 T HA -0.154 4.198 4.350 0.002 0.000 0.266 76 T C 2.296 176.927 174.700 -0.114 0.000 1.037 76 T CA 1.794 63.844 62.100 -0.085 0.000 1.146 76 T CB -0.453 68.374 68.868 -0.069 0.000 0.865 76 T HN 0.539 nan 8.240 nan 0.000 0.435 77 S N 0.707 116.261 115.700 -0.243 0.000 2.359 77 S HA -0.007 4.464 4.470 0.002 0.000 0.224 77 S C 1.994 176.520 174.600 -0.124 0.000 1.035 77 S CA 0.997 59.054 58.200 -0.237 0.000 1.018 77 S CB -0.480 62.465 63.200 -0.426 0.000 0.876 77 S HN 0.424 nan 8.310 nan 0.000 0.448 78 L N 1.489 122.646 121.223 -0.109 0.000 2.240 78 L HA 0.052 4.393 4.340 0.002 0.000 0.211 78 L C 2.120 178.984 176.870 -0.010 0.000 1.106 78 L CA 0.948 55.755 54.840 -0.056 0.000 0.793 78 L CB -0.287 41.739 42.059 -0.055 0.000 0.927 78 L HN 0.427 nan 8.230 nan 0.000 0.446 79 V N -4.761 115.164 119.914 0.019 0.000 3.647 79 V HA 0.108 4.229 4.120 0.002 0.000 0.279 79 V C 0.190 176.354 176.094 0.117 0.000 1.314 79 V CA -0.172 62.191 62.300 0.106 0.000 1.125 79 V CB -0.423 31.508 31.823 0.179 0.000 0.907 79 V HN 0.419 nan 8.190 nan 0.000 0.434 80 D N 0.541 120.964 120.400 0.039 0.000 2.723 80 D HA -0.169 4.472 4.640 0.002 0.000 0.236 80 D C 0.533 176.849 176.300 0.026 0.000 1.138 80 D CA 1.221 55.224 54.000 0.005 0.000 0.676 80 D CB -1.297 39.490 40.800 -0.021 0.000 1.069 80 D HN 0.980 nan 8.370 nan 0.000 0.430 81 A N -0.059 122.817 122.820 0.093 0.000 2.340 81 A HA 0.455 4.776 4.320 0.002 0.000 0.268 81 A C 1.424 179.007 177.584 -0.002 0.000 1.100 81 A CA 0.058 52.184 52.037 0.149 0.000 0.803 81 A CB 0.963 20.118 19.000 0.258 0.000 1.043 81 A HN 0.228 nan 8.150 nan 0.000 0.488 82 R N 0.150 120.600 120.500 -0.082 0.000 2.119 82 R HA 0.054 4.395 4.340 0.002 0.000 0.222 82 R C -0.849 175.156 176.300 -0.491 0.000 1.088 82 R CA 1.201 57.080 56.100 -0.368 0.000 0.984 82 R CB -0.080 29.866 30.300 -0.591 0.000 0.884 82 R HN 0.704 nan 8.270 nan 0.000 0.447 83 Y N -1.635 118.720 120.300 0.093 0.000 2.477 83 Y HA 0.668 5.219 4.550 0.001 0.000 0.347 83 Y C 0.166 176.099 175.900 0.056 0.000 0.981 83 Y CA -0.977 57.170 58.100 0.078 0.000 1.033 83 Y CB 2.438 40.957 38.460 0.098 0.000 1.245 83 Y HN 0.037 nan 8.280 nan 0.000 0.455 84 G N 0.345 109.242 108.800 0.161 0.000 2.667 84 G HA2 0.813 4.774 3.960 0.002 0.000 0.298 84 G HA3 0.813 4.774 3.960 0.002 0.000 0.298 84 G C -1.861 172.974 174.900 -0.109 0.000 1.377 84 G CA -0.797 44.301 45.100 -0.004 0.000 0.964 84 G HN 0.870 nan 8.290 nan 0.000 0.493 85 A N 1.251 123.878 122.820 -0.323 0.000 2.594 85 A HA 0.859 5.181 4.320 0.002 0.000 0.295 85 A C -1.092 176.186 177.584 -0.510 0.000 1.071 85 A CA -0.595 51.142 52.037 -0.500 0.000 0.685 85 A CB 2.020 20.661 19.000 -0.597 0.000 1.285 85 A HN 1.133 nan 8.150 nan 0.000 0.405 86 M N 1.804 121.179 119.600 -0.376 0.000 2.267 86 M HA 0.665 5.147 4.480 0.002 0.000 0.289 86 M C -0.884 175.453 176.300 0.063 0.000 1.043 86 M CA -0.451 54.770 55.300 -0.132 0.000 0.928 86 M CB 1.749 34.288 32.600 -0.103 0.000 1.613 86 M HN 1.207 nan 8.290 nan 0.000 0.450 87 A N 4.265 127.256 122.820 0.286 0.000 2.305 87 A HA 0.730 5.051 4.320 0.002 0.000 0.322 87 A C -1.032 176.671 177.584 0.197 0.000 1.187 87 A CA -0.596 51.694 52.037 0.422 0.000 0.825 87 A CB 1.052 20.408 19.000 0.593 0.000 1.164 87 A HN 0.629 nan 8.150 nan 0.000 0.498 88 V N 3.775 123.859 119.914 0.284 0.000 2.394 88 V HA 0.310 4.431 4.120 0.002 0.000 0.282 88 V C -0.041 176.283 176.094 0.384 0.000 1.031 88 V CA -0.239 62.212 62.300 0.251 0.000 0.881 88 V CB 0.636 32.628 31.823 0.280 0.000 0.982 88 V HN 0.989 nan 8.190 nan 0.000 0.451 89 H N 2.024 121.217 119.070 0.205 0.000 2.616 89 H HA 0.427 4.984 4.556 0.002 0.000 0.353 89 H C -0.565 174.824 175.328 0.101 0.000 1.170 89 H CA -1.150 54.983 56.048 0.141 0.000 1.212 89 H CB 1.973 31.815 29.762 0.134 0.000 1.653 89 H HN 0.808 nan 8.280 nan 0.000 0.537 90 D N 0.339 120.838 120.400 0.165 0.000 2.414 90 D HA 0.023 4.664 4.640 0.002 0.000 0.251 90 D C 1.491 177.764 176.300 -0.044 0.000 1.252 90 D CA -0.390 53.646 54.000 0.059 0.000 0.999 90 D CB 0.412 41.221 40.800 0.015 0.000 1.093 90 D HN 0.663 nan 8.370 nan 0.000 0.515 91 R N -0.610 119.824 120.500 -0.110 0.000 2.241 91 R HA -0.101 4.241 4.340 0.002 0.000 0.224 91 R C 1.891 177.964 176.300 -0.378 0.000 1.101 91 R CA 1.597 57.559 56.100 -0.228 0.000 0.995 91 R CB -1.301 28.899 30.300 -0.167 0.000 0.870 91 R HN 0.493 nan 8.270 nan 0.000 0.463 92 Q N -0.136 119.484 119.800 -0.301 0.000 2.222 92 Q HA 0.161 4.503 4.340 0.002 0.000 0.206 92 Q C -0.572 175.241 176.000 -0.312 0.000 0.877 92 Q CA 0.034 55.635 55.803 -0.337 0.000 0.958 92 Q CB -0.144 28.513 28.738 -0.136 0.000 1.075 92 Q HN 0.834 nan 8.270 nan 0.000 0.483 93 H N -2.177 116.872 119.070 -0.035 0.000 3.080 93 H HA -0.207 4.350 4.556 0.002 0.000 0.254 93 H C 0.087 175.188 175.328 -0.378 0.000 1.179 93 H CA 1.020 57.001 56.048 -0.113 0.000 1.144 93 H CB -1.342 28.386 29.762 -0.058 0.000 1.261 93 H HN 0.297 nan 8.280 nan 0.000 0.333 94 R N 1.335 121.734 120.500 -0.170 0.000 2.308 94 R HA 0.409 4.751 4.340 0.002 0.000 0.305 94 R C 0.077 176.279 176.300 -0.165 0.000 1.053 94 R CA -0.468 55.532 56.100 -0.167 0.000 0.957 94 R CB 0.842 31.096 30.300 -0.076 0.000 1.022 94 R HN -0.016 nan 8.270 nan 0.000 0.461 95 V N 7.055 126.878 119.914 -0.151 0.000 2.585 95 V HA -0.019 4.102 4.120 0.002 0.000 0.296 95 V C 1.203 177.329 176.094 0.054 0.000 1.035 95 V CA 0.373 62.712 62.300 0.066 0.000 1.084 95 V CB 1.081 32.970 31.823 0.109 0.000 0.953 95 V HN 0.849 nan 8.190 nan 0.000 0.483 96 L N 3.599 124.873 121.223 0.086 0.000 2.500 96 L HA 0.362 4.703 4.340 0.002 0.000 0.219 96 L C 0.442 177.086 176.870 -0.377 0.000 1.057 96 L CA 0.371 55.130 54.840 -0.135 0.000 0.854 96 L CB 0.180 42.182 42.059 -0.095 0.000 1.078 96 L HN 0.643 nan 8.230 nan 0.000 0.480 97 H N -1.324 117.877 119.070 0.218 0.000 2.996 97 H HA 0.373 4.930 4.556 0.002 0.000 0.368 97 H C -1.853 173.677 175.328 0.338 0.000 1.185 97 H CA -0.653 55.528 56.048 0.223 0.000 1.160 97 H CB 2.869 32.721 29.762 0.150 0.000 1.820 97 H HN -0.224 nan 8.280 nan 0.000 0.547 98 F N 2.952 123.065 119.950 0.272 0.000 2.562 98 F HA 0.411 4.939 4.527 0.001 0.000 0.319 98 F C -1.103 174.832 175.800 0.225 0.000 1.154 98 F CA -0.762 57.386 58.000 0.247 0.000 0.931 98 F CB 1.005 40.161 39.000 0.260 0.000 1.198 98 F HN 0.271 nan 8.300 nan 0.000 0.444 99 V N 4.618 124.329 119.914 -0.339 0.000 2.628 99 V HA 0.851 4.972 4.120 0.002 0.000 0.306 99 V C -1.592 174.137 176.094 -0.608 0.000 1.045 99 V CA -0.745 61.291 62.300 -0.439 0.000 0.905 99 V CB 1.319 32.977 31.823 -0.275 0.000 0.997 99 V HN 0.846 nan 8.190 nan 0.000 0.436 100 Y N 1.098 121.132 120.300 -0.444 0.000 2.670 100 Y HA 0.906 5.458 4.550 0.002 0.000 0.334 100 Y C -0.749 175.057 175.900 -0.156 0.000 1.185 100 Y CA -0.906 56.972 58.100 -0.370 0.000 1.053 100 Y CB 1.534 39.753 38.460 -0.402 0.000 1.298 100 Y HN 0.963 nan 8.280 nan 0.000 0.459 101 E N -0.201 120.062 120.200 0.105 0.000 2.392 101 E HA 0.598 4.949 4.350 0.002 0.000 0.279 101 E C -0.019 176.702 176.600 0.201 0.000 0.964 101 E CA -1.053 55.416 56.400 0.115 0.000 0.777 101 E CB 1.727 31.450 29.700 0.038 0.000 1.249 101 E HN 1.611 nan 8.360 nan 0.000 0.449 102 G N 1.622 110.530 108.800 0.181 0.000 2.211 102 G HA2 -0.134 3.827 3.960 0.002 0.000 0.201 102 G HA3 -0.134 3.827 3.960 0.002 0.000 0.201 102 G C -0.166 174.903 174.900 0.281 0.000 0.997 102 G CA -0.059 45.143 45.100 0.170 0.000 0.652 102 G HN 0.478 nan 8.290 nan 0.000 0.500 103 I N 2.426 123.159 120.570 0.271 0.000 2.436 103 I HA 0.332 4.503 4.170 0.002 0.000 0.289 103 I C -0.066 176.141 176.117 0.150 0.000 1.010 103 I CA -0.930 60.485 61.300 0.191 0.000 1.098 103 I CB 1.652 39.679 38.000 0.046 0.000 1.266 103 I HN 0.350 nan 8.210 nan 0.000 0.434 104 D N 3.862 124.321 120.400 0.097 0.000 2.360 104 D HA 0.039 4.681 4.640 0.002 0.000 0.242 104 D C 0.759 177.100 176.300 0.069 0.000 1.184 104 D CA -0.332 53.712 54.000 0.074 0.000 0.930 104 D CB 1.056 41.884 40.800 0.047 0.000 1.161 104 D HN 0.512 nan 8.370 nan 0.000 0.447 105 E N -0.666 119.571 120.200 0.061 0.000 2.118 105 E HA -0.216 4.135 4.350 0.002 0.000 0.195 105 E C 1.588 178.206 176.600 0.030 0.000 0.992 105 E CA 0.916 57.352 56.400 0.059 0.000 0.804 105 E CB 0.108 29.833 29.700 0.042 0.000 0.741 105 E HN 0.459 nan 8.360 nan 0.000 0.458 106 E N -0.148 120.059 120.200 0.011 0.000 2.072 106 E HA -0.115 4.236 4.350 0.002 0.000 0.191 106 E C 2.176 178.755 176.600 -0.035 0.000 0.985 106 E CA 1.137 57.528 56.400 -0.015 0.000 0.801 106 E CB -0.254 29.435 29.700 -0.018 0.000 0.750 106 E HN 0.202 nan 8.360 nan 0.000 0.452 107 T N 0.965 115.507 114.554 -0.020 0.000 2.746 107 T HA -0.112 4.239 4.350 0.002 0.000 0.267 107 T C 2.101 176.773 174.700 -0.046 0.000 1.039 107 T CA 1.305 63.385 62.100 -0.034 0.000 1.142 107 T CB -0.277 68.579 68.868 -0.020 0.000 0.866 107 T HN -0.025 nan 8.240 nan 0.000 0.444 108 V N 1.551 121.448 119.914 -0.028 0.000 2.332 108 V HA -0.213 3.909 4.120 0.002 0.000 0.248 108 V C 2.631 178.718 176.094 -0.012 0.000 1.055 108 V CA 1.685 63.967 62.300 -0.030 0.000 1.038 108 V CB -0.572 31.276 31.823 0.041 0.000 0.651 108 V HN 0.410 nan 8.190 nan 0.000 0.450 109 R N -0.449 120.046 120.500 -0.009 0.000 2.096 109 R HA -0.114 4.227 4.340 0.002 0.000 0.235 109 R C 2.546 178.812 176.300 -0.057 0.000 1.127 109 R CA 1.342 57.432 56.100 -0.017 0.000 0.968 109 R CB -0.324 29.963 30.300 -0.021 0.000 0.861 109 R HN 0.491 nan 8.270 nan 0.000 0.440 110 R N 0.397 120.823 120.500 -0.124 0.000 2.075 110 R HA -0.038 4.304 4.340 0.002 0.000 0.232 110 R C 2.339 178.599 176.300 -0.066 0.000 1.126 110 R CA 1.181 57.105 56.100 -0.292 0.000 0.963 110 R CB -0.326 29.661 30.300 -0.522 0.000 0.858 110 R HN 0.210 nan 8.270 nan 0.000 0.435 111 I N -0.263 120.332 120.570 0.042 0.000 2.163 111 I HA -0.205 3.966 4.170 0.002 0.000 0.243 111 I C 1.856 178.026 176.117 0.089 0.000 1.085 111 I CA 1.656 63.020 61.300 0.108 0.000 1.347 111 I CB -0.462 37.529 38.000 -0.015 0.000 1.044 111 I HN 0.487 nan 8.210 nan 0.000 0.408 112 G N 0.422 109.255 108.800 0.055 0.000 2.245 112 G HA2 -0.279 3.682 3.960 0.002 0.000 0.264 112 G HA3 -0.279 3.682 3.960 0.002 0.000 0.264 112 G C 0.406 175.413 174.900 0.178 0.000 0.985 112 G CA 0.598 45.765 45.100 0.112 0.000 0.625 112 G HN 0.720 nan 8.290 nan 0.000 0.536 113 H N -1.114 117.988 119.070 0.053 0.000 2.865 113 H HA 0.663 5.220 4.556 0.002 0.000 0.362 113 H C -0.354 174.983 175.328 0.016 0.000 1.114 113 H CA -1.246 54.823 56.048 0.035 0.000 1.208 113 H CB 0.809 30.587 29.762 0.026 0.000 1.727 113 H HN 0.185 nan 8.280 nan 0.000 0.534 114 L N 3.383 124.633 121.223 0.046 0.000 2.436 114 L HA 0.258 4.599 4.340 0.002 0.000 0.265 114 L C -1.608 175.189 176.870 -0.123 0.000 1.168 114 L CA -1.753 53.051 54.840 -0.061 0.000 0.815 114 L CB 0.498 42.575 42.059 0.030 0.000 1.109 114 L HN 0.520 nan 8.230 nan 0.000 0.462 115 P HA 0.119 nan 4.420 nan 0.000 0.275 115 P C -0.707 176.500 177.300 -0.156 0.000 1.228 115 P CA -0.357 62.587 63.100 -0.259 0.000 0.786 115 P CB 0.852 32.291 31.700 -0.434 0.000 0.927 116 K N 0.787 121.144 120.400 -0.072 0.000 2.400 116 K HA 0.209 4.531 4.320 0.002 0.000 0.194 116 K C 1.061 177.631 176.600 -0.051 0.000 1.033 116 K CA 0.542 56.799 56.287 -0.049 0.000 1.021 116 K CB -0.131 32.349 32.500 -0.033 0.000 0.808 116 K HN 0.804 nan 8.250 nan 0.000 0.505 117 G N 1.788 110.561 108.800 -0.045 0.000 2.207 117 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 117 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 117 G C -0.162 174.703 174.900 -0.059 0.000 1.053 117 G CA -0.372 44.722 45.100 -0.010 0.000 0.764 117 G HN 0.068 nan 8.290 nan 0.000 0.495 118 L N -0.553 120.618 121.223 -0.088 0.000 2.472 118 L HA 0.757 5.098 4.340 0.002 0.000 0.256 118 L C 1.824 178.602 176.870 -0.155 0.000 1.111 118 L CA 0.116 54.892 54.840 -0.107 0.000 0.800 118 L CB 0.644 42.645 42.059 -0.096 0.000 1.286 118 L HN 1.122 nan 8.230 nan 0.000 0.479 119 G N -0.253 108.451 108.800 -0.160 0.000 2.550 119 G HA2 -0.289 3.673 3.960 0.002 0.000 0.277 119 G HA3 -0.289 3.673 3.960 0.002 0.000 0.277 119 G C 0.719 175.460 174.900 -0.265 0.000 1.190 119 G CA 0.030 45.005 45.100 -0.209 0.000 0.971 119 G HN 0.416 nan 8.290 nan 0.000 0.559 120 V N 1.457 121.143 119.914 -0.380 0.000 2.469 120 V HA -0.176 3.945 4.120 0.002 0.000 0.251 120 V C 2.954 178.801 176.094 -0.411 0.000 1.064 120 V CA 2.246 64.235 62.300 -0.518 0.000 1.066 120 V CB -0.643 30.727 31.823 -0.755 0.000 0.667 120 V HN 0.562 nan 8.190 nan 0.000 0.461 121 I N 1.349 121.702 120.570 -0.361 0.000 2.226 121 I HA -0.149 4.022 4.170 0.002 0.000 0.245 121 I C 2.667 178.707 176.117 -0.129 0.000 1.100 121 I CA 1.918 63.056 61.300 -0.270 0.000 1.374 121 I CB -2.051 35.757 38.000 -0.320 0.000 1.057 121 I HN 0.374 nan 8.210 nan 0.000 0.413 122 G N 1.014 109.736 108.800 -0.130 0.000 2.448 122 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 122 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 122 G C 1.821 176.666 174.900 -0.093 0.000 1.127 122 G CA 0.257 45.303 45.100 -0.089 0.000 0.766 122 G HN 0.349 nan 8.290 nan 0.000 0.552 123 L N -0.038 121.111 121.223 -0.124 0.000 2.191 123 L HA -0.003 4.338 4.340 0.002 0.000 0.212 123 L C 2.712 179.550 176.870 -0.054 0.000 1.103 123 L CA 0.403 55.181 54.840 -0.103 0.000 0.769 123 L CB -0.341 41.623 42.059 -0.158 0.000 0.908 123 L HN 0.220 nan 8.230 nan 0.000 0.438 124 L N -0.680 120.528 121.223 -0.024 0.000 2.265 124 L HA -0.201 4.140 4.340 0.002 0.000 0.215 124 L C 2.319 179.197 176.870 0.014 0.000 1.117 124 L CA 0.713 55.568 54.840 0.026 0.000 0.782 124 L CB -0.329 41.775 42.059 0.075 0.000 0.914 124 L HN 0.275 nan 8.230 nan 0.000 0.441 125 I N -0.485 120.073 120.570 -0.020 0.000 2.429 125 I HA -0.100 4.072 4.170 0.002 0.000 0.247 125 I C 2.356 178.388 176.117 -0.142 0.000 1.099 125 I CA 1.017 62.264 61.300 -0.089 0.000 1.422 125 I CB -0.973 36.922 38.000 -0.175 0.000 1.112 125 I HN 0.252 nan 8.210 nan 0.000 0.430 126 E N 0.585 120.710 120.200 -0.125 0.000 2.085 126 E HA -0.221 4.130 4.350 0.002 0.000 0.194 126 E C 0.378 176.944 176.600 -0.056 0.000 0.994 126 E CA 1.185 57.524 56.400 -0.101 0.000 0.801 126 E CB 0.030 29.683 29.700 -0.077 0.000 0.743 126 E HN 0.254 nan 8.360 nan 0.000 0.453 127 D N -0.181 120.197 120.400 -0.036 0.000 2.404 127 D HA 0.116 4.757 4.640 0.002 0.000 0.267 127 D C -2.632 173.668 176.300 0.001 0.000 1.194 127 D CA -2.589 51.404 54.000 -0.011 0.000 0.910 127 D CB 0.973 41.772 40.800 -0.002 0.000 1.090 127 D HN -0.183 nan 8.370 nan 0.000 0.511 128 P HA 0.189 nan 4.420 nan 0.000 0.237 128 P C -0.993 176.323 177.300 0.027 0.000 1.788 128 P CA -0.293 62.819 63.100 0.020 0.000 1.061 128 P CB -0.262 31.454 31.700 0.025 0.000 1.967 129 K N 1.128 121.545 120.400 0.029 0.000 2.469 129 K HA 0.795 5.117 4.320 0.002 0.000 0.268 129 K C -3.274 173.347 176.600 0.035 0.000 1.027 129 K CA -2.910 53.395 56.287 0.030 0.000 0.893 129 K CB -0.916 31.601 32.500 0.029 0.000 1.460 129 K HN -0.209 nan 8.250 nan 0.000 0.449 130 P HA 0.211 nan 4.420 nan 0.000 0.271 130 P C -1.203 176.130 177.300 0.055 0.000 1.216 130 P CA -0.461 62.657 63.100 0.029 0.000 0.776 130 P CB 0.437 32.144 31.700 0.012 0.000 0.881 131 L N 3.816 125.089 121.223 0.084 0.000 2.349 131 L HA 0.475 4.816 4.340 0.002 0.000 0.278 131 L C -0.480 176.510 176.870 0.199 0.000 0.996 131 L CA -0.365 54.567 54.840 0.153 0.000 0.825 131 L CB 1.025 43.204 42.059 0.200 0.000 1.243 131 L HN 0.251 nan 8.230 nan 0.000 0.412 132 R N 5.310 125.921 120.500 0.184 0.000 2.637 132 R HA 0.845 5.187 4.340 0.002 0.000 0.291 132 R C -1.486 174.973 176.300 0.265 0.000 0.963 132 R CA -0.781 55.458 56.100 0.231 0.000 0.901 132 R CB 1.881 32.287 30.300 0.177 0.000 1.160 132 R HN 0.609 nan 8.270 nan 0.000 0.457 133 L N 1.275 122.702 121.223 0.340 0.000 2.434 133 L HA 0.327 4.668 4.340 0.002 0.000 0.260 133 L C -0.218 176.813 176.870 0.269 0.000 0.983 133 L CA -0.687 54.310 54.840 0.260 0.000 0.820 133 L CB 2.554 44.739 42.059 0.210 0.000 1.361 133 L HN 0.568 nan 8.230 nan 0.000 0.410 134 D N -0.168 120.344 120.400 0.187 0.000 2.354 134 D HA 0.036 4.678 4.640 0.002 0.000 0.209 134 D C -0.207 176.181 176.300 0.148 0.000 1.015 134 D CA 0.876 54.972 54.000 0.159 0.000 0.867 134 D CB 0.595 41.459 40.800 0.106 0.000 0.933 134 D HN 0.348 nan 8.370 nan 0.000 0.520 135 D N 0.423 120.907 120.400 0.140 0.000 2.472 135 D HA 0.014 4.655 4.640 0.002 0.000 0.248 135 D C 0.992 177.353 176.300 0.100 0.000 1.271 135 D CA -0.338 53.735 54.000 0.121 0.000 0.888 135 D CB 0.848 41.698 40.800 0.083 0.000 1.337 135 D HN -0.251 nan 8.370 nan 0.000 0.526 136 V N 2.755 122.740 119.914 0.117 0.000 2.324 136 V HA -0.218 3.903 4.120 0.002 0.000 0.250 136 V C 1.950 177.984 176.094 -0.099 0.000 1.060 136 V CA 3.113 65.400 62.300 -0.022 0.000 1.042 136 V CB -0.196 31.582 31.823 -0.075 0.000 0.650 136 V HN 0.604 nan 8.190 nan 0.000 0.450 137 S N -0.203 115.444 115.700 -0.087 0.000 2.561 137 S HA 0.174 4.645 4.470 0.002 0.000 0.225 137 S C 1.823 176.369 174.600 -0.091 0.000 0.977 137 S CA 0.826 58.908 58.200 -0.197 0.000 0.926 137 S CB -0.091 62.942 63.200 -0.279 0.000 0.769 137 S HN 0.804 nan 8.310 nan 0.000 0.533 138 A N 1.117 123.924 122.820 -0.022 0.000 2.119 138 A HA 0.079 4.400 4.320 0.002 0.000 0.216 138 A C 1.093 178.670 177.584 -0.013 0.000 1.152 138 A CA 0.183 52.213 52.037 -0.013 0.000 0.708 138 A CB -0.758 18.246 19.000 0.006 0.000 0.805 138 A HN 0.705 nan 8.150 nan 0.000 0.460 139 H N 1.010 120.021 119.070 -0.098 0.000 2.928 139 H HA 0.073 4.630 4.556 0.001 0.000 0.338 139 H C -1.501 173.762 175.328 -0.107 0.000 1.047 139 H CA -0.984 55.003 56.048 -0.102 0.000 1.435 139 H CB 1.189 30.869 29.762 -0.137 0.000 1.428 139 H HN 0.101 nan 8.280 nan 0.000 0.590 140 P HA -0.095 nan 4.420 nan 0.000 0.220 140 P C 0.863 178.191 177.300 0.046 0.000 1.148 140 P CA 1.393 64.451 63.100 -0.071 0.000 0.803 140 P CB 0.057 31.666 31.700 -0.151 0.000 0.782 141 A N -0.224 122.760 122.820 0.272 0.000 2.206 141 A HA 0.041 4.362 4.320 0.002 0.000 0.211 141 A C 1.455 179.010 177.584 -0.048 0.000 1.158 141 A CA 0.208 52.302 52.037 0.096 0.000 0.761 141 A CB -0.984 18.047 19.000 0.051 0.000 0.801 141 A HN 0.256 nan 8.150 nan 0.000 0.473 142 S N -0.468 115.200 115.700 -0.054 0.000 2.537 142 S HA 0.172 4.644 4.470 0.002 0.000 0.286 142 S C 0.865 175.351 174.600 -0.190 0.000 1.299 142 S CA -0.169 57.918 58.200 -0.189 0.000 1.067 142 S CB 0.215 63.289 63.200 -0.210 0.000 0.864 142 S HN 0.363 nan 8.310 nan 0.000 0.494 143 I N 4.905 125.334 120.570 -0.235 0.000 3.427 143 I HA 0.361 4.532 4.170 0.002 0.000 0.288 143 I C 0.968 176.946 176.117 -0.231 0.000 1.249 143 I CA 1.426 62.610 61.300 -0.194 0.000 1.421 143 I CB -0.436 37.465 38.000 -0.166 0.000 1.086 143 I HN 1.068 nan 8.210 nan 0.000 0.448 144 G N -0.410 108.168 108.800 -0.370 0.000 2.707 144 G HA2 -0.180 3.781 3.960 0.002 0.000 0.686 144 G HA3 -0.180 3.781 3.960 0.002 0.000 0.686 144 G C -0.590 174.009 174.900 -0.502 0.000 1.315 144 G CA -0.652 44.172 45.100 -0.459 0.000 0.832 144 G HN 0.039 nan 8.290 nan 0.000 0.573 145 F N 1.949 121.784 119.950 -0.190 0.000 2.384 145 F HA 0.554 5.082 4.527 0.001 0.000 0.338 145 F C -0.448 175.248 175.800 -0.173 0.000 1.103 145 F CA -1.545 56.273 58.000 -0.302 0.000 1.157 145 F CB 0.699 39.526 39.000 -0.289 0.000 1.167 145 F HN 0.442 nan 8.300 nan 0.000 0.529 146 P HA 0.220 nan 4.420 nan 0.000 0.274 146 P C -2.741 174.600 177.300 0.069 0.000 1.246 146 P CA -1.443 61.699 63.100 0.070 0.000 0.795 146 P CB -0.131 31.613 31.700 0.073 0.000 1.006 147 P HA -0.085 nan 4.420 nan 0.000 0.263 147 P C -0.460 176.759 177.300 -0.135 0.000 1.175 147 P CA 0.761 63.722 63.100 -0.231 0.000 0.761 147 P CB -0.302 31.172 31.700 -0.376 0.000 0.794 148 Y N -1.866 118.472 120.300 0.063 0.000 4.766 148 Y HA -0.277 4.274 4.550 0.002 0.000 0.289 148 Y C 1.028 176.938 175.900 0.016 0.000 0.965 148 Y CA 0.871 58.991 58.100 0.032 0.000 1.738 148 Y CB -2.665 35.807 38.460 0.020 0.000 1.062 148 Y HN 0.555 nan 8.280 nan 0.000 0.440 149 H N 4.069 123.158 119.070 0.032 0.000 2.803 149 H HA 0.210 4.767 4.556 0.001 0.000 0.330 149 H C -2.207 173.003 175.328 -0.198 0.000 1.057 149 H CA -1.273 54.725 56.048 -0.083 0.000 1.458 149 H CB 1.012 30.744 29.762 -0.051 0.000 1.470 149 H HN -0.033 nan 8.280 nan 0.000 0.560 150 P HA 0.017 nan 4.420 nan 0.000 0.264 150 P C -2.467 174.596 177.300 -0.394 0.000 1.183 150 P CA -0.718 62.228 63.100 -0.255 0.000 0.763 150 P CB 0.013 31.476 31.700 -0.395 0.000 0.807 151 P HA 0.151 nan 4.420 nan 0.000 0.271 151 P C -0.638 176.449 177.300 -0.355 0.000 1.218 151 P CA 0.491 63.321 63.100 -0.449 0.000 0.780 151 P CB 0.648 32.296 31.700 -0.086 0.000 0.901 152 M N 1.896 121.283 119.600 -0.356 0.000 2.501 152 M HA 0.416 4.897 4.480 0.002 0.000 0.293 152 M C 1.014 177.494 176.300 0.299 0.000 1.192 152 M CA -0.607 54.736 55.300 0.071 0.000 0.886 152 M CB 3.484 36.162 32.600 0.129 0.000 1.710 152 M HN 0.255 nan 8.290 nan 0.000 0.457 153 R N -0.197 120.471 120.500 0.281 0.000 2.207 153 R HA 0.242 4.583 4.340 0.002 0.000 0.180 153 R C 0.299 176.774 176.300 0.291 0.000 1.445 153 R CA 0.600 56.852 56.100 0.253 0.000 1.217 153 R CB 0.346 30.747 30.300 0.168 0.000 1.135 153 R HN 0.849 nan 8.270 nan 0.000 0.481 154 T N -0.750 113.976 114.554 0.286 0.000 2.899 154 T HA 0.408 4.759 4.350 0.002 0.000 0.295 154 T C -0.397 174.703 174.700 0.667 0.000 1.033 154 T CA -0.294 62.026 62.100 0.367 0.000 1.084 154 T CB 1.176 70.127 68.868 0.139 0.000 0.979 154 T HN 0.127 nan 8.240 nan 0.000 0.532 155 F N 2.509 122.766 119.950 0.512 0.000 2.596 155 F HA 0.616 5.143 4.527 0.000 0.000 0.311 155 F C -2.175 173.690 175.800 0.109 0.000 1.116 155 F CA -1.542 56.655 58.000 0.329 0.000 0.957 155 F CB 1.832 40.953 39.000 0.201 0.000 1.250 155 F HN 0.723 nan 8.300 nan 0.000 0.444 156 L N 5.731 126.396 121.223 -0.930 0.000 2.441 156 L HA 0.966 5.307 4.340 0.002 0.000 0.270 156 L C -1.027 175.227 176.870 -1.026 0.000 0.973 156 L CA -0.139 54.178 54.840 -0.871 0.000 0.842 156 L CB 1.680 43.100 42.059 -1.064 0.000 1.239 156 L HN 0.774 nan 8.230 nan 0.000 0.406 157 G N 3.493 111.857 108.800 -0.726 0.000 2.619 157 G HA2 0.735 4.696 3.960 0.002 0.000 0.296 157 G HA3 0.735 4.696 3.960 0.002 0.000 0.296 157 G C -1.647 173.208 174.900 -0.074 0.000 1.334 157 G CA -0.188 44.689 45.100 -0.371 0.000 0.934 157 G HN 1.261 nan 8.290 nan 0.000 0.476 158 V N -1.771 118.144 119.914 0.001 0.000 3.012 158 V HA 0.867 4.988 4.120 0.002 0.000 0.307 158 V C -2.839 173.290 176.094 0.060 0.000 1.166 158 V CA -2.445 59.869 62.300 0.023 0.000 0.974 158 V CB 2.476 34.295 31.823 -0.007 0.000 1.040 158 V HN 0.696 nan 8.190 nan 0.000 0.428 159 P HA 0.281 nan 4.420 nan 0.000 0.275 159 P C -0.524 176.817 177.300 0.068 0.000 1.228 159 P CA -0.052 63.088 63.100 0.067 0.000 0.786 159 P CB 1.541 33.279 31.700 0.064 0.000 0.927 160 V N 5.028 124.989 119.914 0.078 0.000 2.364 160 V HA 0.340 4.461 4.120 0.002 0.000 0.272 160 V C 0.798 177.009 176.094 0.194 0.000 1.036 160 V CA -0.065 62.296 62.300 0.103 0.000 0.880 160 V CB 0.020 31.896 31.823 0.088 0.000 0.991 160 V HN 0.554 nan 8.190 nan 0.000 0.460 161 R N 3.135 123.750 120.500 0.192 0.000 2.808 161 R HA 0.814 5.155 4.340 0.002 0.000 0.272 161 R C -1.728 174.727 176.300 0.259 0.000 0.995 161 R CA -0.839 55.422 56.100 0.268 0.000 0.917 161 R CB 2.773 33.164 30.300 0.151 0.000 1.217 161 R HN 0.415 nan 8.270 nan 0.000 0.471 162 V N 3.284 123.418 119.914 0.366 0.000 2.443 162 V HA 0.393 4.514 4.120 0.002 0.000 0.293 162 V C 0.386 176.595 176.094 0.193 0.000 1.021 162 V CA -0.626 61.813 62.300 0.233 0.000 0.848 162 V CB 1.123 33.086 31.823 0.233 0.000 0.998 162 V HN 0.819 nan 8.190 nan 0.000 0.424 163 R N 2.519 123.088 120.500 0.115 0.000 3.869 163 R HA -0.266 4.075 4.340 0.002 0.000 0.424 163 R C 0.429 176.777 176.300 0.080 0.000 0.241 163 R CA 1.795 57.946 56.100 0.084 0.000 1.351 163 R CB -0.939 29.408 30.300 0.078 0.000 0.979 163 R HN 0.702 nan 8.270 nan 0.000 0.572 164 D N 1.113 121.553 120.400 0.066 0.000 2.346 164 D HA 0.093 4.735 4.640 0.002 0.000 0.206 164 D C -0.131 176.188 176.300 0.032 0.000 1.001 164 D CA 0.556 54.585 54.000 0.048 0.000 0.871 164 D CB 0.098 40.918 40.800 0.034 0.000 0.943 164 D HN 0.210 nan 8.370 nan 0.000 0.518 165 E N 0.484 120.702 120.200 0.030 0.000 2.360 165 E HA 0.201 4.552 4.350 0.002 0.000 0.269 165 E C -0.403 176.090 176.600 -0.178 0.000 1.022 165 E CA 0.220 56.556 56.400 -0.106 0.000 0.887 165 E CB 0.969 30.617 29.700 -0.085 0.000 0.990 165 E HN -0.120 nan 8.360 nan 0.000 0.426 166 S N 2.074 117.575 115.700 -0.331 0.000 2.475 166 S HA 0.402 4.873 4.470 0.002 0.000 0.298 166 S C -0.426 173.915 174.600 -0.432 0.000 1.119 166 S CA -0.553 57.548 58.200 -0.163 0.000 1.085 166 S CB 0.392 63.642 63.200 0.084 0.000 1.028 166 S HN 0.426 nan 8.310 nan 0.000 0.489 167 F N 1.565 121.557 119.950 0.070 0.000 2.871 167 F HA 0.472 5.000 4.527 0.002 0.000 0.344 167 F C 1.194 176.973 175.800 -0.035 0.000 1.078 167 F CA 0.323 58.352 58.000 0.047 0.000 1.149 167 F CB 0.993 40.012 39.000 0.033 0.000 1.087 167 F HN 0.782 nan 8.300 nan 0.000 0.557 168 G N 0.083 108.863 108.800 -0.033 0.000 2.398 168 G HA2 0.391 4.352 3.960 0.002 0.000 0.251 168 G HA3 0.391 4.352 3.960 0.002 0.000 0.251 168 G C -1.216 173.543 174.900 -0.233 0.000 1.277 168 G CA -0.149 44.666 45.100 -0.476 0.000 0.927 168 G HN 0.162 nan 8.290 nan 0.000 0.477 169 T N -2.425 112.066 114.554 -0.104 0.000 2.883 169 T HA 0.720 5.071 4.350 0.002 0.000 0.301 169 T C -1.656 173.149 174.700 0.175 0.000 1.158 169 T CA -0.607 61.561 62.100 0.113 0.000 1.007 169 T CB 2.104 71.135 68.868 0.271 0.000 1.186 169 T HN 1.786 nan 8.240 nan 0.000 0.499 170 L N 2.745 124.075 121.223 0.177 0.000 2.439 170 L HA 0.816 5.157 4.340 0.002 0.000 0.270 170 L C -1.846 175.077 176.870 0.088 0.000 0.972 170 L CA -0.745 54.126 54.840 0.051 0.000 0.836 170 L CB 1.267 43.315 42.059 -0.019 0.000 1.255 170 L HN 0.917 nan 8.230 nan 0.000 0.404 171 Y N 4.251 124.503 120.300 -0.079 0.000 2.552 171 Y HA 0.850 5.401 4.550 0.001 0.000 0.337 171 Y C -2.013 173.768 175.900 -0.199 0.000 1.094 171 Y CA -1.552 56.402 58.100 -0.242 0.000 1.028 171 Y CB 1.174 39.512 38.460 -0.204 0.000 1.321 171 Y HN 0.352 nan 8.280 nan 0.000 0.456 172 L N 2.816 123.886 121.223 -0.256 0.000 2.371 172 L HA 0.828 5.169 4.340 0.002 0.000 0.262 172 L C -0.294 176.590 176.870 0.023 0.000 1.006 172 L CA -0.659 54.101 54.840 -0.134 0.000 0.818 172 L CB 2.178 44.060 42.059 -0.294 0.000 1.354 172 L HN 1.066 nan 8.230 nan 0.000 0.415 173 T N -3.407 111.375 114.554 0.380 0.000 2.864 173 T HA 0.546 4.897 4.350 0.002 0.000 0.299 173 T C -0.808 174.234 174.700 0.570 0.000 1.166 173 T CA -0.578 61.881 62.100 0.598 0.000 1.007 173 T CB 2.101 71.317 68.868 0.580 0.000 1.219 173 T HN 0.491 nan 8.240 nan 0.000 0.506 174 D N 0.392 121.050 120.400 0.430 0.000 2.828 174 D HA -0.127 4.515 4.640 0.002 0.000 0.241 174 D C -0.078 176.225 176.300 0.003 0.000 1.142 174 D CA 0.830 54.939 54.000 0.182 0.000 0.755 174 D CB -0.776 40.166 40.800 0.237 0.000 1.014 174 D HN 0.831 nan 8.370 nan 0.000 0.420 175 K N 0.319 120.553 120.400 -0.277 0.000 2.504 175 K HA -0.027 4.294 4.320 0.002 0.000 0.278 175 K C 1.605 178.088 176.600 -0.195 0.000 1.025 175 K CA 1.137 57.189 56.287 -0.392 0.000 1.093 175 K CB 0.440 32.426 32.500 -0.856 0.000 0.873 175 K HN 0.336 nan 8.250 nan 0.000 0.483 176 T N 0.417 114.895 114.554 -0.125 0.000 3.098 176 T HA -0.109 4.242 4.350 0.002 0.000 0.266 176 T C 0.946 175.598 174.700 -0.079 0.000 1.145 176 T CA 0.983 63.028 62.100 -0.091 0.000 1.092 176 T CB -0.301 68.522 68.868 -0.076 0.000 0.908 176 T HN 0.725 nan 8.240 nan 0.000 0.526 177 N N 0.946 119.590 118.700 -0.094 0.000 2.268 177 N HA 0.234 4.975 4.740 0.002 0.000 0.204 177 N C 1.471 176.940 175.510 -0.068 0.000 1.124 177 N CA 0.264 53.271 53.050 -0.072 0.000 0.838 177 N CB -0.398 38.048 38.487 -0.067 0.000 0.994 177 N HN 0.515 nan 8.380 nan 0.000 0.489 178 G N -0.473 108.280 108.800 -0.078 0.000 2.175 178 G HA2 -0.296 3.665 3.960 0.002 0.000 0.265 178 G HA3 -0.296 3.665 3.960 0.002 0.000 0.265 178 G C -0.143 174.711 174.900 -0.076 0.000 0.979 178 G CA 0.413 45.476 45.100 -0.061 0.000 0.663 178 G HN 0.429 nan 8.290 nan 0.000 0.533 179 Q N 0.033 119.762 119.800 -0.118 0.000 2.180 179 Q HA 0.526 4.868 4.340 0.002 0.000 0.241 179 Q C -2.281 173.616 176.000 -0.173 0.000 0.970 179 Q CA -1.754 53.983 55.803 -0.111 0.000 0.919 179 Q CB 0.922 29.605 28.738 -0.092 0.000 1.222 179 Q HN 0.221 nan 8.270 nan 0.000 0.482 180 P HA 0.162 nan 4.420 nan 0.000 0.274 180 P C -0.646 176.593 177.300 -0.102 0.000 1.237 180 P CA -0.227 62.835 63.100 -0.063 0.000 0.793 180 P CB 0.289 32.009 31.700 0.034 0.000 0.977 181 F N 0.134 120.112 119.950 0.048 0.000 2.506 181 F HA 0.150 4.682 4.527 0.008 0.000 0.351 181 F C 1.639 177.454 175.800 0.025 0.000 1.136 181 F CA 0.553 58.571 58.000 0.029 0.000 1.298 181 F CB 0.106 39.119 39.000 0.021 0.000 1.145 181 F HN 0.235 nan 8.300 nan 0.000 0.593 182 S N 0.665 116.489 115.700 0.207 0.000 2.672 182 S HA 0.236 4.707 4.470 0.002 0.000 0.276 182 S C 0.612 175.272 174.600 0.101 0.000 1.207 182 S CA -0.861 57.409 58.200 0.116 0.000 1.002 182 S CB 1.257 64.502 63.200 0.075 0.000 0.998 182 S HN 0.563 nan 8.310 nan 0.000 0.542 183 D N 1.037 121.477 120.400 0.068 0.000 2.149 183 D HA -0.125 4.516 4.640 0.002 0.000 0.194 183 D C 1.189 177.513 176.300 0.040 0.000 1.001 183 D CA 1.670 55.699 54.000 0.049 0.000 0.849 183 D CB -0.396 40.426 40.800 0.037 0.000 0.939 183 D HN 0.619 nan 8.370 nan 0.000 0.449 184 D N 0.229 120.653 120.400 0.040 0.000 2.144 184 D HA -0.097 4.544 4.640 0.002 0.000 0.200 184 D C 1.538 177.858 176.300 0.032 0.000 0.978 184 D CA 0.732 54.750 54.000 0.030 0.000 0.833 184 D CB -0.213 40.603 40.800 0.027 0.000 0.961 184 D HN 0.176 nan 8.370 nan 0.000 0.470 185 D N 0.525 120.960 120.400 0.059 0.000 2.117 185 D HA -0.155 4.486 4.640 0.002 0.000 0.197 185 D C 1.887 178.192 176.300 0.007 0.000 0.987 185 D CA 0.732 54.769 54.000 0.063 0.000 0.829 185 D CB -0.234 40.671 40.800 0.175 0.000 0.961 185 D HN 0.395 nan 8.370 nan 0.000 0.460 186 E N 0.595 120.803 120.200 0.013 0.000 2.051 186 E HA -0.149 4.202 4.350 0.002 0.000 0.192 186 E C 2.172 178.763 176.600 -0.016 0.000 0.991 186 E CA 0.891 57.281 56.400 -0.017 0.000 0.799 186 E CB 0.134 29.838 29.700 0.008 0.000 0.748 186 E HN -0.022 nan 8.360 nan 0.000 0.449 187 V N 1.441 121.355 119.914 -0.001 0.000 2.282 187 V HA -0.292 3.830 4.120 0.002 0.000 0.249 187 V C 2.529 178.616 176.094 -0.011 0.000 1.057 187 V CA 1.876 64.175 62.300 -0.002 0.000 1.032 187 V CB -0.637 31.188 31.823 0.005 0.000 0.645 187 V HN 0.377 nan 8.190 nan 0.000 0.447 188 L N -0.135 121.080 121.223 -0.013 0.000 2.046 188 L HA -0.115 4.227 4.340 0.002 0.000 0.208 188 L C 2.312 179.161 176.870 -0.035 0.000 1.077 188 L CA 1.897 56.724 54.840 -0.021 0.000 0.747 188 L CB -0.431 41.616 42.059 -0.019 0.000 0.896 188 L HN 0.118 nan 8.230 nan 0.000 0.432 189 V N -0.432 119.452 119.914 -0.051 0.000 2.427 189 V HA -0.277 3.844 4.120 0.002 0.000 0.248 189 V C 2.567 178.630 176.094 -0.051 0.000 1.051 189 V CA 1.857 64.114 62.300 -0.072 0.000 1.048 189 V CB -0.638 31.110 31.823 -0.125 0.000 0.666 189 V HN 0.553 nan 8.190 nan 0.000 0.456 190 Q N -0.130 119.649 119.800 -0.036 0.000 2.077 190 Q HA -0.250 4.091 4.340 0.002 0.000 0.206 190 Q C 2.423 178.414 176.000 -0.014 0.000 0.989 190 Q CA 2.057 57.849 55.803 -0.018 0.000 0.853 190 Q CB -0.407 28.326 28.738 -0.008 0.000 0.907 190 Q HN 0.688 nan 8.270 nan 0.000 0.418 191 A N 0.519 123.329 122.820 -0.017 0.000 1.898 191 A HA -0.136 4.185 4.320 0.002 0.000 0.216 191 A C 2.037 179.607 177.584 -0.022 0.000 1.181 191 A CA 0.996 53.024 52.037 -0.016 0.000 0.620 191 A CB -0.579 18.412 19.000 -0.015 0.000 0.819 191 A HN 0.291 nan 8.150 nan 0.000 0.442 192 L N -0.808 120.397 121.223 -0.030 0.000 2.093 192 L HA -0.171 4.170 4.340 0.002 0.000 0.208 192 L C 3.083 179.932 176.870 -0.035 0.000 1.085 192 L CA 0.932 55.750 54.840 -0.037 0.000 0.755 192 L CB -0.473 41.557 42.059 -0.048 0.000 0.904 192 L HN 0.442 nan 8.230 nan 0.000 0.435 193 A N 0.037 122.841 122.820 -0.028 0.000 1.902 193 A HA -0.192 4.129 4.320 0.002 0.000 0.217 193 A C 2.532 180.113 177.584 -0.005 0.000 1.181 193 A CA 1.739 53.768 52.037 -0.013 0.000 0.623 193 A CB -0.688 18.311 19.000 -0.002 0.000 0.818 193 A HN 0.404 nan 8.150 nan 0.000 0.443 194 A N -0.100 122.717 122.820 -0.005 0.000 1.902 194 A HA 0.135 4.457 4.320 0.002 0.000 0.217 194 A C 2.519 180.088 177.584 -0.026 0.000 1.181 194 A CA 2.183 54.218 52.037 -0.003 0.000 0.623 194 A CB -1.057 17.943 19.000 -0.000 0.000 0.818 194 A HN 1.085 nan 8.150 nan 0.000 0.443 195 A N -0.151 122.649 122.820 -0.033 0.000 1.902 195 A HA 0.139 4.460 4.320 0.002 0.000 0.217 195 A C 2.507 180.052 177.584 -0.064 0.000 1.181 195 A CA 2.161 54.170 52.037 -0.046 0.000 0.623 195 A CB -1.029 17.946 19.000 -0.042 0.000 0.818 195 A HN 1.096 nan 8.150 nan 0.000 0.443 196 A N -0.469 122.316 122.820 -0.057 0.000 1.933 196 A HA 0.116 4.437 4.320 0.002 0.000 0.218 196 A C 2.407 179.928 177.584 -0.105 0.000 1.175 196 A CA 1.945 53.941 52.037 -0.068 0.000 0.628 196 A CB -1.389 17.584 19.000 -0.045 0.000 0.814 196 A HN 0.728 nan 8.150 nan 0.000 0.444 197 G N 0.194 108.939 108.800 -0.092 0.000 2.459 197 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 197 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 197 G C 1.526 176.229 174.900 -0.328 0.000 1.183 197 G CA 1.165 46.158 45.100 -0.179 0.000 0.776 197 G HN 0.474 nan 8.290 nan 0.000 0.552 198 I N 1.515 121.973 120.570 -0.186 0.000 2.151 198 I HA -0.259 3.913 4.170 0.002 0.000 0.243 198 I C 3.301 179.304 176.117 -0.190 0.000 1.080 198 I CA 1.170 62.370 61.300 -0.167 0.000 1.339 198 I CB -0.214 37.731 38.000 -0.092 0.000 1.039 198 I HN 0.262 nan 8.210 nan 0.000 0.409 199 A N 0.251 122.971 122.820 -0.166 0.000 1.877 199 A HA -0.154 4.168 4.320 0.002 0.000 0.216 199 A C 2.417 179.895 177.584 -0.177 0.000 1.186 199 A CA 1.950 53.900 52.037 -0.145 0.000 0.620 199 A CB -0.999 17.933 19.000 -0.114 0.000 0.822 199 A HN 0.237 nan 8.150 nan 0.000 0.443 200 V N -0.078 119.690 119.914 -0.242 0.000 2.295 200 V HA -0.227 3.894 4.120 0.002 0.000 0.246 200 V C 3.065 178.952 176.094 -0.345 0.000 1.049 200 V CA 1.913 64.067 62.300 -0.243 0.000 1.024 200 V CB -1.366 30.342 31.823 -0.192 0.000 0.648 200 V HN 0.614 nan 8.190 nan 0.000 0.447 201 A N 0.447 122.859 122.820 -0.680 0.000 1.908 201 A HA -0.281 4.040 4.320 0.002 0.000 0.218 201 A C 1.993 179.490 177.584 -0.146 0.000 1.181 201 A CA 2.579 54.305 52.037 -0.518 0.000 0.627 201 A CB -0.751 17.907 19.000 -0.570 0.000 0.818 201 A HN 0.677 nan 8.150 nan 0.000 0.445 202 N N -0.755 117.869 118.700 -0.127 0.000 2.415 202 N HA 0.229 4.971 4.740 0.002 0.000 0.176 202 N C 1.720 177.243 175.510 0.023 0.000 1.042 202 N CA 0.772 53.804 53.050 -0.029 0.000 0.902 202 N CB -0.104 38.361 38.487 -0.038 0.000 0.986 202 N HN 0.452 nan 8.380 nan 0.000 0.447 203 A N 1.152 123.960 122.820 -0.021 0.000 1.872 203 A HA -0.081 4.240 4.320 0.002 0.000 0.214 203 A C 2.073 179.707 177.584 0.085 0.000 1.187 203 A CA 1.071 53.112 52.037 0.007 0.000 0.614 203 A CB -0.481 18.493 19.000 -0.042 0.000 0.826 203 A HN 0.151 nan 8.150 nan 0.000 0.442 204 R N -0.302 120.236 120.500 0.063 0.000 2.115 204 R HA -0.171 4.170 4.340 0.002 0.000 0.239 204 R C 2.045 178.410 176.300 0.108 0.000 1.133 204 R CA 2.095 58.256 56.100 0.102 0.000 0.935 204 R CB -0.587 29.793 30.300 0.133 0.000 0.853 204 R HN 0.511 nan 8.270 nan 0.000 0.433 205 L N -0.831 120.450 121.223 0.098 0.000 2.042 205 L HA -0.240 4.101 4.340 0.002 0.000 0.210 205 L C 2.408 179.328 176.870 0.083 0.000 1.076 205 L CA 1.556 56.444 54.840 0.081 0.000 0.749 205 L CB -0.693 41.407 42.059 0.067 0.000 0.893 205 L HN 0.296 nan 8.230 nan 0.000 0.432 206 Y N 0.761 121.063 120.300 0.003 0.000 2.097 206 Y HA -0.218 4.334 4.550 0.002 0.000 0.282 206 Y C 1.981 177.885 175.900 0.006 0.000 1.152 206 Y CA 1.060 59.160 58.100 0.000 0.000 1.136 206 Y CB -0.072 38.383 38.460 -0.009 0.000 0.975 206 Y HN 0.207 nan 8.280 nan 0.000 0.498 207 Q N 0.000 119.945 119.800 0.241 0.000 2.315 207 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 207 Q CA 0.000 55.899 55.803 0.159 0.000 1.022 207 Q CB 0.000 28.817 28.738 0.131 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481