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 3ila_1_H DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVLXE QLKLCLAAEG FXXRLCFLEP TXXXXXXXPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LAXXXXXXXX XXXXXXHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXXL AFDVGLQEDA TGEACWWTMH PASKXRSEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSXXXGELQV DASFMQTLWN MNP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.806 176.000 -0.323 0.000 1.003 12 Q CA 0.000 55.668 55.803 -0.225 0.000 1.022 12 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 13 F N 2.746 122.695 119.950 -0.001 0.000 2.404 13 F HA 0.440 4.965 4.527 -0.003 0.000 0.339 13 F C 0.238 176.025 175.800 -0.021 0.000 1.105 13 F CA -0.542 57.452 58.000 -0.010 0.000 1.087 13 F CB 0.898 39.891 39.000 -0.012 0.000 1.143 13 F HN 0.393 nan 8.300 nan 0.000 0.491 14 L N 3.845 125.154 121.223 0.143 0.000 2.410 14 L HA 0.577 4.915 4.340 -0.003 0.000 0.273 14 L C 0.525 177.422 176.870 0.046 0.000 1.152 14 L CA 0.061 54.937 54.840 0.059 0.000 0.855 14 L CB 0.190 42.257 42.059 0.013 0.000 1.129 14 L HN 0.834 nan 8.230 nan 0.000 0.463 15 R N 1.227 121.745 120.500 0.030 0.000 2.912 15 R HA 0.715 5.053 4.340 -0.003 0.000 0.262 15 R C -0.104 176.201 176.300 0.008 0.000 1.057 15 R CA -0.208 55.900 56.100 0.014 0.000 0.981 15 R CB 0.736 31.049 30.300 0.022 0.000 1.201 15 R HN 0.672 nan 8.270 nan 0.000 0.484 16 T N -0.317 114.241 114.554 0.007 0.000 2.856 16 T HA 0.325 4.673 4.350 -0.003 0.000 0.306 16 T C -0.324 174.385 174.700 0.015 0.000 1.062 16 T CA 0.533 62.642 62.100 0.016 0.000 1.083 16 T CB 0.537 69.421 68.868 0.028 0.000 0.984 16 T HN 0.783 nan 8.240 nan 0.000 0.542 17 D N -0.206 120.204 120.400 0.016 0.000 2.870 17 D HA -0.117 4.521 4.640 -0.003 0.000 0.228 17 D C -0.866 175.435 176.300 0.002 0.000 1.147 17 D CA 0.834 54.840 54.000 0.009 0.000 0.757 17 D CB -1.084 39.722 40.800 0.010 0.000 1.091 17 D HN 0.662 nan 8.370 nan 0.000 0.429 18 D N 0.971 121.373 120.400 0.004 0.000 2.193 18 D HA 0.213 4.851 4.640 -0.003 0.000 0.244 18 D C 0.457 176.756 176.300 -0.002 0.000 1.064 18 D CA -0.134 53.866 54.000 0.001 0.000 0.845 18 D CB 0.837 41.640 40.800 0.005 0.000 1.148 18 D HN 0.048 nan 8.370 nan 0.000 0.464 19 E N 1.243 121.437 120.200 -0.011 0.000 2.166 19 E HA 0.260 4.608 4.350 -0.003 0.000 0.279 19 E C -0.162 176.435 176.600 -0.005 0.000 1.095 19 E CA -0.346 56.042 56.400 -0.019 0.000 0.888 19 E CB 0.881 30.559 29.700 -0.037 0.000 1.041 19 E HN 0.216 nan 8.360 nan 0.000 0.414 20 V N 0.371 120.296 119.914 0.017 0.000 2.914 20 V HA 0.687 4.805 4.120 -0.003 0.000 0.314 20 V C -0.171 175.964 176.094 0.068 0.000 1.084 20 V CA -1.120 61.199 62.300 0.031 0.000 0.963 20 V CB 1.726 33.562 31.823 0.023 0.000 1.025 20 V HN 0.309 nan 8.190 nan 0.000 0.432 21 V N 1.034 120.983 119.914 0.058 0.000 2.448 21 V HA 0.708 4.826 4.120 -0.003 0.000 0.295 21 V C -0.497 175.643 176.094 0.077 0.000 1.025 21 V CA -0.737 61.615 62.300 0.088 0.000 0.859 21 V CB 1.133 32.988 31.823 0.054 0.000 0.988 21 V HN 0.784 nan 8.190 nan 0.000 0.431 22 L N 4.651 125.917 121.223 0.070 0.000 2.315 22 L HA 0.646 4.984 4.340 -0.003 0.000 0.283 22 L C 0.668 177.673 176.870 0.225 0.000 1.089 22 L CA 1.143 56.021 54.840 0.063 0.000 0.833 22 L CB 0.817 42.753 42.059 -0.206 0.000 1.170 22 L HN 1.077 nan 8.230 nan 0.000 0.442 23 Q N 2.494 122.449 119.800 0.258 0.000 2.387 23 Q HA 0.802 5.140 4.340 -0.003 0.000 0.273 23 Q C -0.500 175.569 176.000 0.116 0.000 1.089 23 Q CA -0.432 55.485 55.803 0.190 0.000 0.824 23 Q CB 2.120 30.911 28.738 0.088 0.000 1.367 23 Q HN 0.897 nan 8.270 nan 0.000 0.443 24 C N -2.115 117.151 119.300 -0.058 0.000 3.323 24 C HA 1.074 5.532 4.460 -0.003 0.000 0.324 24 C C 0.413 175.293 174.990 -0.184 0.000 1.428 24 C CA -0.190 58.668 59.018 -0.266 0.000 1.368 24 C CB 1.469 28.767 27.740 -0.737 0.000 1.731 24 C HN 1.585 nan 8.230 nan 0.000 0.455 25 S N -0.116 115.465 115.700 -0.199 0.000 2.537 25 S HA 0.972 5.440 4.470 -0.003 0.000 0.301 25 S C -0.421 174.091 174.600 -0.147 0.000 1.092 25 S CA -0.053 58.067 58.200 -0.134 0.000 1.048 25 S CB 1.095 64.236 63.200 -0.099 0.000 1.053 25 S HN 2.465 nan 8.310 nan 0.000 0.501 26 A N 1.114 123.872 122.820 -0.103 0.000 2.513 26 A HA 0.877 5.195 4.320 -0.003 0.000 0.296 26 A C -0.161 177.387 177.584 -0.059 0.000 1.052 26 A CA 0.158 52.139 52.037 -0.093 0.000 0.714 26 A CB 0.504 19.442 19.000 -0.102 0.000 1.279 26 A HN 1.641 nan 8.150 nan 0.000 0.397 27 T N 0.692 115.216 114.554 -0.050 0.000 2.771 27 T HA 0.714 5.062 4.350 -0.003 0.000 0.291 27 T C 0.860 175.544 174.700 -0.027 0.000 0.954 27 T CA 0.346 62.426 62.100 -0.033 0.000 1.045 27 T CB 0.557 69.408 68.868 -0.028 0.000 0.917 27 T HN 1.957 nan 8.240 nan 0.000 0.484 28 V N 3.061 122.963 119.914 -0.020 0.000 2.939 28 V HA 0.669 4.787 4.120 -0.003 0.000 0.228 28 V C 0.612 176.700 176.094 -0.009 0.000 1.162 28 V CA 0.450 62.742 62.300 -0.013 0.000 1.222 28 V CB -0.389 31.427 31.823 -0.011 0.000 1.053 28 V HN 0.752 nan 8.190 nan 0.000 0.504 32 Q N 1.713 121.502 119.800 -0.018 0.000 2.295 32 Q HA 0.732 5.070 4.340 -0.003 0.000 0.259 32 Q C 0.076 176.062 176.000 -0.023 0.000 0.976 32 Q CA -0.156 55.632 55.803 -0.024 0.000 0.923 32 Q CB 0.426 29.149 28.738 -0.025 0.000 1.185 32 Q HN 0.786 nan 8.270 nan 0.000 0.410 33 L N 1.588 122.794 121.223 -0.028 0.000 2.331 33 L HA 0.740 5.078 4.340 -0.003 0.000 0.275 33 L C 0.796 177.647 176.870 -0.031 0.000 1.022 33 L CA -0.883 53.943 54.840 -0.024 0.000 0.812 33 L CB 2.010 44.057 42.059 -0.020 0.000 1.257 33 L HN 0.743 nan 8.230 nan 0.000 0.435 34 K N 4.960 125.348 120.400 -0.019 0.000 2.385 34 K HA 0.548 4.866 4.320 -0.003 0.000 0.229 34 K C -0.671 175.927 176.600 -0.005 0.000 1.089 34 K CA -0.324 55.952 56.287 -0.019 0.000 1.060 34 K CB -0.401 32.093 32.500 -0.010 0.000 1.698 34 K HN 0.501 nan 8.250 nan 0.000 0.469 35 L N 1.031 122.247 121.223 -0.013 0.000 2.395 35 L HA 0.560 4.898 4.340 -0.003 0.000 0.269 35 L C 0.742 177.640 176.870 0.046 0.000 1.133 35 L CA -0.934 53.915 54.840 0.015 0.000 0.812 35 L CB 1.176 43.238 42.059 0.006 0.000 1.125 35 L HN 0.783 nan 8.230 nan 0.000 0.452 36 C N 1.931 121.276 119.300 0.075 0.000 2.712 36 C HA 0.610 5.068 4.460 -0.003 0.000 0.308 36 C C -0.197 174.853 174.990 0.100 0.000 1.201 36 C CA -1.379 57.708 59.018 0.115 0.000 1.554 36 C CB 0.969 28.759 27.740 0.083 0.000 2.117 36 C HN 0.735 nan 8.230 nan 0.000 0.480 37 L N 2.981 124.282 121.223 0.130 0.000 2.540 37 L HA 0.456 4.794 4.340 -0.003 0.000 0.276 37 L C 0.514 177.373 176.870 -0.018 0.000 1.212 37 L CA 1.291 56.151 54.840 0.034 0.000 0.893 37 L CB 0.378 42.386 42.059 -0.084 0.000 1.138 37 L HN 1.151 nan 8.230 nan 0.000 0.491 38 A N 4.305 126.982 122.820 -0.238 0.000 2.475 38 A HA 0.963 5.281 4.320 -0.003 0.000 0.301 38 A C -1.224 175.893 177.584 -0.778 0.000 1.059 38 A CA -0.017 51.706 52.037 -0.524 0.000 0.710 38 A CB 1.687 20.202 19.000 -0.809 0.000 1.288 38 A HN 1.117 nan 8.150 nan 0.000 0.408 39 A N 0.490 122.978 122.820 -0.554 0.000 2.517 39 A HA 0.838 5.156 4.320 -0.003 0.000 0.297 39 A C -0.527 176.810 177.584 -0.413 0.000 1.050 39 A CA 0.411 52.180 52.037 -0.447 0.000 0.694 39 A CB 1.013 19.835 19.000 -0.297 0.000 1.277 39 A HN 1.932 nan 8.150 nan 0.000 0.400 40 E N 0.330 120.359 120.200 -0.284 0.000 2.207 40 E HA 0.602 4.950 4.350 -0.003 0.000 0.270 40 E C 0.602 176.900 176.600 -0.504 0.000 0.927 40 E CA -0.600 55.520 56.400 -0.466 0.000 0.799 40 E CB 1.756 31.031 29.700 -0.708 0.000 1.172 40 E HN 1.894 nan 8.360 nan 0.000 0.404 41 G N 0.745 109.302 108.800 -0.405 0.000 3.440 41 G HA2 0.470 4.428 3.960 -0.003 0.000 0.263 41 G HA3 0.470 4.428 3.960 -0.003 0.000 0.263 41 G C 0.002 174.937 174.900 0.058 0.000 1.236 41 G CA 0.458 45.490 45.100 -0.114 0.000 0.927 41 G HN 0.720 nan 8.290 nan 0.000 0.530 46 L N 1.298 122.543 121.223 0.037 0.000 2.453 46 L HA 0.426 4.764 4.340 -0.003 0.000 0.272 46 L C 0.561 177.486 176.870 0.092 0.000 1.182 46 L CA -0.046 54.831 54.840 0.063 0.000 0.858 46 L CB 1.007 43.112 42.059 0.077 0.000 1.120 46 L HN 0.791 nan 8.230 nan 0.000 0.474 47 C N 4.498 123.830 119.300 0.054 0.000 2.593 47 C HA 0.434 4.892 4.460 -0.003 0.000 0.409 47 C C 0.513 175.559 174.990 0.093 0.000 1.304 47 C CA -0.829 58.187 59.018 -0.003 0.000 2.007 47 C CB -1.191 26.508 27.740 -0.069 0.000 2.614 47 C HN 0.665 nan 8.230 nan 0.000 0.585 48 F N 1.061 121.011 119.950 -0.001 0.000 2.780 48 F HA 0.937 5.462 4.527 -0.003 0.000 0.394 48 F C -0.870 174.953 175.800 0.038 0.000 1.244 48 F CA -1.542 56.466 58.000 0.014 0.000 1.133 48 F CB 0.386 39.383 39.000 -0.004 0.000 1.528 48 F HN 0.211 nan 8.300 nan 0.000 0.496 49 L N 0.311 121.697 121.223 0.271 0.000 2.431 49 L HA 0.731 5.069 4.340 -0.003 0.000 0.266 49 L C -0.639 176.353 176.870 0.204 0.000 0.978 49 L CA -0.637 54.286 54.840 0.137 0.000 0.822 49 L CB 1.899 44.032 42.059 0.123 0.000 1.310 49 L HN 0.907 nan 8.230 nan 0.000 0.409 50 E N 3.349 123.614 120.200 0.110 0.000 2.199 50 E HA 0.738 5.086 4.350 -0.003 0.000 0.265 50 E C -2.880 173.763 176.600 0.071 0.000 0.882 50 E CA -1.760 54.709 56.400 0.115 0.000 0.759 50 E CB 1.675 31.437 29.700 0.102 0.000 1.148 50 E HN 0.329 nan 8.360 nan 0.000 0.412 51 P HA 0.495 nan 4.420 nan 0.000 0.284 51 P C -0.170 177.149 177.300 0.031 0.000 1.258 51 P CA -0.167 62.956 63.100 0.039 0.000 0.824 51 P CB 1.588 33.307 31.700 0.032 0.000 1.038 61 D N -0.539 119.870 120.400 0.016 0.000 2.549 61 D HA 0.511 5.149 4.640 -0.003 0.000 0.251 61 D C 0.860 177.149 176.300 -0.018 0.000 1.153 61 D CA -0.323 53.682 54.000 0.008 0.000 0.861 61 D CB 1.516 42.333 40.800 0.028 0.000 1.207 61 D HN 0.368 nan 8.370 nan 0.000 0.543 62 L N 3.168 124.373 121.223 -0.029 0.000 2.313 62 L HA 0.315 4.653 4.340 -0.003 0.000 0.214 62 L C 2.269 179.075 176.870 -0.107 0.000 1.119 62 L CA 1.827 56.630 54.840 -0.062 0.000 0.809 62 L CB -1.500 40.529 42.059 -0.050 0.000 0.933 62 L HN 0.609 nan 8.230 nan 0.000 0.449 63 A N 0.199 122.976 122.820 -0.071 0.000 1.865 63 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 63 A C 2.509 179.996 177.584 -0.162 0.000 1.191 63 A CA 3.131 55.120 52.037 -0.079 0.000 0.623 63 A CB -0.943 18.020 19.000 -0.062 0.000 0.826 63 A HN 1.376 nan 8.150 nan 0.000 0.444 64 I N -2.317 118.200 120.570 -0.088 0.000 2.761 64 I HA -0.028 4.140 4.170 -0.003 0.000 0.261 64 I C 2.487 178.539 176.117 -0.108 0.000 1.198 64 I CA 1.816 63.108 61.300 -0.013 0.000 1.482 64 I CB -1.710 36.260 38.000 -0.051 0.000 1.100 64 I HN 0.539 nan 8.210 nan 0.000 0.445 65 C N -0.992 118.202 119.300 -0.176 0.000 2.527 65 C HA 0.262 4.720 4.460 -0.003 0.000 0.280 65 C C 1.705 176.561 174.990 -0.223 0.000 1.353 65 C CA -0.431 58.503 59.018 -0.140 0.000 1.749 65 C CB -0.651 27.055 27.740 -0.058 0.000 2.088 65 C HN 0.780 nan 8.230 nan 0.000 0.508 66 C N 2.242 121.330 119.300 -0.352 0.000 2.632 66 C HA 0.521 4.979 4.460 -0.003 0.000 0.415 66 C C -0.616 174.026 174.990 -0.580 0.000 1.332 66 C CA -0.017 58.809 59.018 -0.319 0.000 1.874 66 C CB -1.855 25.733 27.740 -0.253 0.000 2.596 66 C HN 0.454 nan 8.230 nan 0.000 0.590 67 F N 2.981 122.840 119.950 -0.153 0.000 2.577 67 F HA 0.547 5.072 4.527 -0.003 0.000 0.318 67 F C 0.688 176.415 175.800 -0.123 0.000 1.065 67 F CA -0.368 57.545 58.000 -0.145 0.000 0.929 67 F CB 2.125 41.047 39.000 -0.130 0.000 1.237 67 F HN 0.602 nan 8.300 nan 0.000 0.468 68 T N 0.477 115.075 114.554 0.074 0.000 2.797 68 T HA 0.575 4.923 4.350 -0.003 0.000 0.279 68 T C -0.580 174.136 174.700 0.027 0.000 0.991 68 T CA -0.767 61.343 62.100 0.016 0.000 0.979 68 T CB 0.906 69.755 68.868 -0.032 0.000 0.943 68 T HN 0.479 nan 8.240 nan 0.000 0.444 69 L N 3.408 124.640 121.223 0.015 0.000 2.462 69 L HA 0.220 4.559 4.340 -0.003 0.000 0.283 69 L C 1.794 178.677 176.870 0.020 0.000 1.166 69 L CA -0.215 54.632 54.840 0.010 0.000 0.964 69 L CB 0.006 42.068 42.059 0.006 0.000 1.294 69 L HN 0.891 nan 8.230 nan 0.000 0.449 70 E N 2.483 122.697 120.200 0.023 0.000 2.046 70 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 70 E C 0.808 177.447 176.600 0.065 0.000 0.982 70 E CA 1.323 57.749 56.400 0.044 0.000 0.800 70 E CB 0.369 30.115 29.700 0.076 0.000 0.756 70 E HN 0.647 nan 8.360 nan 0.000 0.449 71 Q N -0.493 119.352 119.800 0.075 0.000 2.416 71 Q HA 0.527 4.865 4.340 -0.003 0.000 0.281 71 Q C -1.001 175.144 176.000 0.241 0.000 1.067 71 Q CA -0.289 55.623 55.803 0.182 0.000 0.809 71 Q CB 1.936 30.873 28.738 0.331 0.000 1.418 71 Q HN 0.052 nan 8.270 nan 0.000 0.411 72 S N 1.268 117.104 115.700 0.227 0.000 2.389 72 S HA 0.660 5.128 4.470 -0.003 0.000 0.201 72 S C -1.089 173.654 174.600 0.239 0.000 1.422 72 S CA -0.221 58.109 58.200 0.217 0.000 1.216 72 S CB -0.669 62.581 63.200 0.084 0.000 1.130 72 S HN 0.610 nan 8.310 nan 0.000 0.465 73 L N 2.273 123.648 121.223 0.253 0.000 2.334 73 L HA 0.618 4.956 4.340 -0.003 0.000 0.272 73 L C 0.814 177.721 176.870 0.062 0.000 1.020 73 L CA -0.777 54.138 54.840 0.125 0.000 0.812 73 L CB 1.810 43.824 42.059 -0.076 0.000 1.264 73 L HN 0.503 nan 8.230 nan 0.000 0.439 74 S N -0.021 115.632 115.700 -0.078 0.000 2.603 74 S HA 0.167 4.635 4.470 -0.003 0.000 0.268 74 S C 1.170 175.615 174.600 -0.258 0.000 1.317 74 S CA -0.724 57.243 58.200 -0.389 0.000 1.012 74 S CB 1.307 64.312 63.200 -0.325 0.000 0.926 74 S HN 0.369 nan 8.310 nan 0.000 0.539 75 V N 3.998 123.763 119.914 -0.249 0.000 2.332 75 V HA -0.168 3.950 4.120 -0.003 0.000 0.248 75 V C 3.150 179.148 176.094 -0.159 0.000 1.055 75 V CA 2.556 64.750 62.300 -0.176 0.000 1.038 75 V CB -1.725 30.027 31.823 -0.118 0.000 0.651 75 V HN 0.897 nan 8.190 nan 0.000 0.450 76 R N 0.052 120.468 120.500 -0.139 0.000 2.115 76 R HA 0.146 4.484 4.340 -0.003 0.000 0.230 76 R C 2.196 178.426 176.300 -0.117 0.000 1.111 76 R CA 1.710 57.745 56.100 -0.110 0.000 0.976 76 R CB -1.281 28.970 30.300 -0.083 0.000 0.870 76 R HN 0.639 nan 8.270 nan 0.000 0.445 77 A N -0.023 122.719 122.820 -0.130 0.000 2.123 77 A HA 0.287 4.605 4.320 -0.003 0.000 0.214 77 A C 2.194 179.670 177.584 -0.180 0.000 1.152 77 A CA 1.080 53.044 52.037 -0.122 0.000 0.728 77 A CB -0.123 18.824 19.000 -0.088 0.000 0.814 77 A HN 0.440 nan 8.150 nan 0.000 0.464 78 L N -0.669 120.404 121.223 -0.249 0.000 2.095 78 L HA -0.014 4.324 4.340 -0.003 0.000 0.204 78 L C 2.752 179.429 176.870 -0.321 0.000 1.080 78 L CA 2.597 57.202 54.840 -0.391 0.000 0.759 78 L CB -0.931 40.831 42.059 -0.495 0.000 0.914 78 L HN 0.437 nan 8.230 nan 0.000 0.439 79 Q N -0.335 119.329 119.800 -0.227 0.000 2.124 79 Q HA -0.239 4.099 4.340 -0.003 0.000 0.202 79 Q C 2.081 177.998 176.000 -0.137 0.000 0.977 79 Q CA 1.954 57.653 55.803 -0.173 0.000 0.850 79 Q CB -1.054 27.606 28.738 -0.130 0.000 0.901 79 Q HN 0.751 nan 8.270 nan 0.000 0.429 80 E N -0.485 119.641 120.200 -0.123 0.000 2.204 80 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 80 E C 2.204 178.750 176.600 -0.091 0.000 0.989 80 E CA 1.383 57.728 56.400 -0.092 0.000 0.824 80 E CB -0.112 29.542 29.700 -0.076 0.000 0.756 80 E HN 0.572 nan 8.360 nan 0.000 0.477 81 M N 0.149 119.676 119.600 -0.121 0.000 2.175 81 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 81 M C 2.062 178.307 176.300 -0.091 0.000 1.063 81 M CA 0.900 56.137 55.300 -0.105 0.000 1.119 81 M CB -0.413 32.101 32.600 -0.143 0.000 1.377 81 M HN 0.198 nan 8.290 nan 0.000 0.415 82 L N -0.820 120.330 121.223 -0.121 0.000 2.492 82 L HA 0.327 4.665 4.340 -0.003 0.000 0.223 82 L C 1.550 178.379 176.870 -0.068 0.000 1.132 82 L CA 0.558 55.343 54.840 -0.092 0.000 0.850 82 L CB -2.047 39.940 42.059 -0.120 0.000 0.966 82 L HN 0.375 nan 8.230 nan 0.000 0.454 99 R N 1.917 122.416 120.500 -0.000 0.000 2.460 99 R HA 0.643 4.981 4.340 -0.003 0.000 0.303 99 R C -0.948 175.329 176.300 -0.037 0.000 0.968 99 R CA -0.622 55.467 56.100 -0.019 0.000 0.889 99 R CB 1.281 31.573 30.300 -0.013 0.000 1.123 99 R HN 0.435 nan 8.270 nan 0.000 0.455 100 T N 3.803 118.318 114.554 -0.065 0.000 2.870 100 T HA 0.106 4.455 4.350 -0.003 0.000 0.300 100 T C 0.381 175.002 174.700 -0.132 0.000 0.989 100 T CA -0.380 61.669 62.100 -0.084 0.000 1.139 100 T CB 0.311 69.102 68.868 -0.129 0.000 0.920 100 T HN 0.252 nan 8.240 nan 0.000 0.537 101 L N 4.076 125.231 121.223 -0.113 0.000 2.410 101 L HA 0.306 4.644 4.340 -0.003 0.000 0.273 101 L C 0.040 176.764 176.870 -0.243 0.000 1.144 101 L CA 0.545 55.282 54.840 -0.172 0.000 0.863 101 L CB -0.079 41.905 42.059 -0.125 0.000 1.140 101 L HN 0.489 nan 8.230 nan 0.000 0.463 102 L N 3.468 124.473 121.223 -0.364 0.000 2.342 102 L HA 0.440 4.778 4.340 -0.003 0.000 0.271 102 L C -0.719 176.078 176.870 -0.121 0.000 1.008 102 L CA -1.023 53.650 54.840 -0.277 0.000 0.818 102 L CB 1.150 42.992 42.059 -0.362 0.000 1.296 102 L HN 0.302 nan 8.230 nan 0.000 0.427 103 Y N 1.077 121.410 120.300 0.054 0.000 2.620 103 Y HA 0.301 4.848 4.550 -0.004 0.000 0.330 103 Y C 1.324 177.296 175.900 0.120 0.000 1.186 103 Y CA 1.421 59.565 58.100 0.074 0.000 1.467 103 Y CB 0.653 39.159 38.460 0.077 0.000 1.262 103 Y HN 0.824 nan 8.280 nan 0.000 0.550 104 G N 1.444 110.322 108.800 0.130 0.000 2.144 104 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 104 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 104 G C -0.490 174.403 174.900 -0.012 0.000 0.988 104 G CA -0.527 44.581 45.100 0.014 0.000 0.659 104 G HN 0.725 nan 8.290 nan 0.000 0.522 105 H N 0.262 119.299 119.070 -0.056 0.000 2.499 105 H HA 0.744 5.298 4.556 -0.002 0.000 0.340 105 H C 0.521 175.866 175.328 0.027 0.000 1.148 105 H CA 0.385 56.427 56.048 -0.011 0.000 1.215 105 H CB 1.759 31.520 29.762 -0.001 0.000 1.529 105 H HN 0.535 nan 8.280 nan 0.000 0.510 106 A N 3.284 126.203 122.820 0.164 0.000 2.320 106 A HA 0.501 4.819 4.320 -0.003 0.000 0.287 106 A C -0.048 177.800 177.584 0.441 0.000 1.181 106 A CA -0.557 51.639 52.037 0.264 0.000 0.831 106 A CB -0.538 18.579 19.000 0.195 0.000 1.102 106 A HN 0.712 nan 8.150 nan 0.000 0.513 107 I N 0.360 121.162 120.570 0.386 0.000 2.525 107 I HA 0.709 4.877 4.170 -0.003 0.000 0.301 107 I C -0.749 175.426 176.117 0.097 0.000 0.992 107 I CA -1.099 60.362 61.300 0.268 0.000 1.162 107 I CB 1.588 39.659 38.000 0.118 0.000 1.332 107 I HN 0.442 nan 8.210 nan 0.000 0.458 108 L N 6.408 127.521 121.223 -0.183 0.000 2.287 108 L HA 0.549 4.887 4.340 -0.003 0.000 0.287 108 L C -1.067 175.727 176.870 -0.127 0.000 1.022 108 L CA -0.241 54.310 54.840 -0.482 0.000 0.814 108 L CB 1.108 42.610 42.059 -0.929 0.000 1.217 108 L HN 0.602 nan 8.230 nan 0.000 0.420 109 L N 5.852 127.050 121.223 -0.043 0.000 2.294 109 L HA 0.550 4.888 4.340 -0.003 0.000 0.283 109 L C -0.110 176.834 176.870 0.123 0.000 1.015 109 L CA -0.474 54.370 54.840 0.006 0.000 0.831 109 L CB 1.326 43.270 42.059 -0.191 0.000 1.217 109 L HN 0.598 nan 8.230 nan 0.000 0.420 110 R N 2.856 123.385 120.500 0.048 0.000 2.255 110 R HA 0.247 4.585 4.340 -0.003 0.000 0.326 110 R C -0.090 176.191 176.300 -0.031 0.000 0.986 110 R CA -0.604 55.369 56.100 -0.211 0.000 0.847 110 R CB 0.725 30.748 30.300 -0.461 0.000 1.111 110 R HN 0.574 nan 8.270 nan 0.000 0.452 111 H N 2.968 121.949 119.070 -0.149 0.000 2.897 111 H HA -0.012 4.542 4.556 -0.003 0.000 0.347 111 H C 0.382 175.522 175.328 -0.314 0.000 1.068 111 H CA 0.929 56.748 56.048 -0.381 0.000 1.426 111 H CB 1.553 31.127 29.762 -0.313 0.000 1.410 111 H HN 0.849 nan 8.280 nan 0.000 0.597 112 A N 4.997 127.335 122.820 -0.803 0.000 1.855 112 A HA -0.157 4.162 4.320 -0.003 0.000 0.213 112 A C 2.308 179.705 177.584 -0.312 0.000 1.195 112 A CA 1.129 52.886 52.037 -0.468 0.000 0.610 112 A CB -0.590 18.151 19.000 -0.431 0.000 0.837 112 A HN 0.928 nan 8.150 nan 0.000 0.444 113 H N 0.603 119.408 119.070 -0.442 0.000 2.343 113 H HA -0.060 4.494 4.556 -0.003 0.000 0.303 113 H C 2.269 177.608 175.328 0.018 0.000 1.068 113 H CA 2.047 58.017 56.048 -0.131 0.000 1.359 113 H CB 0.071 29.809 29.762 -0.041 0.000 1.402 113 H HN 0.559 nan 8.280 nan 0.000 0.515 114 S N -0.579 115.325 115.700 0.341 0.000 2.558 114 S HA 0.123 4.591 4.470 -0.003 0.000 0.217 114 S C 1.694 176.333 174.600 0.065 0.000 0.975 114 S CA 1.033 59.367 58.200 0.223 0.000 0.912 114 S CB 0.097 63.412 63.200 0.192 0.000 0.776 114 S HN 0.740 nan 8.310 nan 0.000 0.526 115 R N -0.083 120.413 120.500 -0.007 0.000 4.016 115 R HA -0.216 4.123 4.340 -0.003 0.000 0.385 115 R C 0.343 176.524 176.300 -0.199 0.000 1.158 115 R CA 1.764 57.794 56.100 -0.118 0.000 1.117 115 R CB -2.914 27.335 30.300 -0.085 0.000 1.635 115 R HN 0.684 nan 8.270 nan 0.000 0.560 116 M N -1.303 118.235 119.600 -0.104 0.000 2.114 116 M HA 0.678 5.156 4.480 -0.003 0.000 0.280 116 M C 0.110 176.285 176.300 -0.209 0.000 1.209 116 M CA -0.558 54.691 55.300 -0.085 0.000 1.044 116 M CB 0.887 33.496 32.600 0.015 0.000 1.404 116 M HN 0.271 nan 8.290 nan 0.000 0.499 117 Y N 0.428 120.762 120.300 0.056 0.000 2.393 117 Y HA 0.420 4.968 4.550 -0.002 0.000 0.341 117 Y C -0.466 175.477 175.900 0.070 0.000 0.988 117 Y CA -0.916 57.215 58.100 0.052 0.000 1.078 117 Y CB 1.230 39.674 38.460 -0.026 0.000 1.203 117 Y HN 0.414 nan 8.280 nan 0.000 0.453 118 L N 4.435 125.791 121.223 0.223 0.000 2.418 118 L HA 0.371 4.710 4.340 -0.003 0.000 0.274 118 L C 0.052 177.077 176.870 0.259 0.000 1.135 118 L CA 0.599 55.514 54.840 0.124 0.000 0.870 118 L CB -0.247 41.702 42.059 -0.184 0.000 1.154 118 L HN 0.726 nan 8.230 nan 0.000 0.462 119 S N 3.768 119.627 115.700 0.264 0.000 2.697 119 S HA 0.456 4.924 4.470 -0.003 0.000 0.289 119 S C -0.745 174.033 174.600 0.297 0.000 1.149 119 S CA -0.932 57.431 58.200 0.272 0.000 0.850 119 S CB 1.140 64.396 63.200 0.093 0.000 1.151 119 S HN 0.744 nan 8.310 nan 0.000 0.491 120 C N 2.825 122.158 119.300 0.055 0.000 2.256 120 C HA 0.580 5.038 4.460 -0.003 0.000 0.333 120 C C 0.309 175.257 174.990 -0.070 0.000 1.183 120 C CA -0.710 58.300 59.018 -0.012 0.000 1.692 120 C CB -2.257 25.289 27.740 -0.324 0.000 2.274 120 C HN 0.716 nan 8.230 nan 0.000 0.509 121 L N 4.800 126.032 121.223 0.014 0.000 2.479 121 L HA 0.416 4.755 4.340 -0.003 0.000 0.248 121 L C 1.629 178.436 176.870 -0.105 0.000 1.205 121 L CA 0.399 55.231 54.840 -0.013 0.000 0.817 121 L CB 0.332 42.428 42.059 0.062 0.000 1.162 121 L HN 0.777 nan 8.230 nan 0.000 0.486 122 T N -1.473 113.038 114.554 -0.072 0.000 3.214 122 T HA 0.266 4.614 4.350 -0.003 0.000 0.264 122 T C 0.439 175.256 174.700 0.194 0.000 1.012 122 T CA -0.050 61.998 62.100 -0.086 0.000 0.901 122 T CB -0.389 68.410 68.868 -0.115 0.000 1.070 122 T HN 0.650 nan 8.240 nan 0.000 0.561 123 T N -2.107 112.581 114.554 0.223 0.000 2.950 123 T HA 0.834 5.182 4.350 -0.003 0.000 0.288 123 T C -0.335 174.492 174.700 0.211 0.000 1.035 123 T CA -0.644 61.572 62.100 0.193 0.000 1.028 123 T CB 1.951 70.888 68.868 0.114 0.000 1.109 123 T HN 0.023 nan 8.240 nan 0.000 0.514 132 A N -0.372 122.266 122.820 -0.304 0.000 2.374 132 A HA 0.793 5.111 4.320 -0.003 0.000 0.305 132 A C -1.503 175.904 177.584 -0.295 0.000 1.053 132 A CA -0.233 51.635 52.037 -0.281 0.000 0.726 132 A CB 0.690 19.635 19.000 -0.093 0.000 1.229 132 A HN -0.008 nan 8.150 nan 0.000 0.431 133 F N 1.271 121.222 119.950 0.002 0.000 2.371 133 F HA 0.327 4.850 4.527 -0.006 0.000 0.329 133 F C 0.759 176.591 175.800 0.054 0.000 1.107 133 F CA -0.058 57.954 58.000 0.021 0.000 1.137 133 F CB 0.856 39.855 39.000 -0.002 0.000 1.214 133 F HN 0.505 nan 8.300 nan 0.000 0.536 134 D N 0.800 121.361 120.400 0.268 0.000 2.357 134 D HA 0.281 4.919 4.640 -0.003 0.000 0.242 134 D C -0.617 175.794 176.300 0.184 0.000 1.153 134 D CA 0.171 54.281 54.000 0.184 0.000 0.918 134 D CB 1.495 42.380 40.800 0.141 0.000 1.181 134 D HN 0.070 nan 8.370 nan 0.000 0.435 135 V N 0.996 121.000 119.914 0.150 0.000 2.409 135 V HA 0.714 4.832 4.120 -0.003 0.000 0.291 135 V C 0.747 176.888 176.094 0.078 0.000 1.020 135 V CA -0.356 62.027 62.300 0.139 0.000 0.848 135 V CB 1.431 33.317 31.823 0.106 0.000 0.990 135 V HN 0.678 nan 8.190 nan 0.000 0.430 136 G N 3.774 112.621 108.800 0.079 0.000 2.870 136 G HA2 0.720 4.678 3.960 -0.003 0.000 0.299 136 G HA3 0.720 4.678 3.960 -0.003 0.000 0.299 136 G C -1.537 173.390 174.900 0.045 0.000 1.324 136 G CA -0.867 44.258 45.100 0.042 0.000 0.808 136 G HN 0.526 nan 8.290 nan 0.000 0.535 137 L N 0.224 121.456 121.223 0.016 0.000 2.343 137 L HA 0.779 5.117 4.340 -0.003 0.000 0.275 137 L C 0.561 177.461 176.870 0.051 0.000 1.056 137 L CA -0.591 54.264 54.840 0.025 0.000 0.804 137 L CB 1.474 43.499 42.059 -0.056 0.000 1.203 137 L HN 0.819 nan 8.230 nan 0.000 0.440 138 Q N 0.221 120.077 119.800 0.094 0.000 2.309 138 Q HA 0.562 4.900 4.340 -0.003 0.000 0.273 138 Q C -0.268 175.827 176.000 0.159 0.000 1.040 138 Q CA -0.129 55.732 55.803 0.097 0.000 0.834 138 Q CB 1.555 30.338 28.738 0.075 0.000 1.345 138 Q HN 0.751 nan 8.270 nan 0.000 0.414 139 E N -0.414 119.862 120.200 0.127 0.000 2.394 139 E HA 0.456 4.805 4.350 -0.003 0.000 0.191 139 E C 0.222 176.901 176.600 0.131 0.000 1.044 139 E CA 0.689 57.187 56.400 0.163 0.000 0.939 139 E CB -0.383 29.380 29.700 0.106 0.000 1.089 139 E HN 1.313 nan 8.360 nan 0.000 0.456 140 D N -0.420 120.027 120.400 0.078 0.000 2.420 140 D HA 0.641 5.279 4.640 -0.003 0.000 0.255 140 D C 0.778 177.017 176.300 -0.102 0.000 1.185 140 D CA 0.100 54.099 54.000 -0.002 0.000 0.904 140 D CB 0.867 41.669 40.800 0.003 0.000 1.102 140 D HN 0.454 nan 8.370 nan 0.000 0.534 141 A N 1.143 123.814 122.820 -0.248 0.000 2.168 141 A HA 0.452 4.770 4.320 -0.003 0.000 0.215 141 A C 1.891 179.400 177.584 -0.125 0.000 1.152 141 A CA 1.579 53.363 52.037 -0.421 0.000 0.716 141 A CB -0.570 17.989 19.000 -0.735 0.000 0.794 141 A HN 1.141 nan 8.150 nan 0.000 0.465 142 T N 0.390 114.908 114.554 -0.060 0.000 2.751 142 T HA 0.528 4.876 4.350 -0.003 0.000 0.290 142 T C 0.523 175.227 174.700 0.007 0.000 0.919 142 T CA 0.560 62.659 62.100 -0.003 0.000 1.136 142 T CB -0.529 68.334 68.868 -0.009 0.000 0.875 142 T HN 1.707 nan 8.240 nan 0.000 0.532 143 G N 2.067 110.894 108.800 0.045 0.000 2.335 143 G HA2 0.101 4.059 3.960 -0.003 0.000 0.592 143 G HA3 0.101 4.059 3.960 -0.003 0.000 0.592 143 G C 0.119 175.079 174.900 0.101 0.000 1.442 143 G CA -0.381 44.736 45.100 0.027 0.000 0.976 143 G HN 0.515 nan 8.290 nan 0.000 0.652 144 E N -0.021 120.193 120.200 0.023 0.000 2.427 144 E HA 0.093 4.442 4.350 -0.003 0.000 0.196 144 E C 2.537 179.145 176.600 0.013 0.000 1.028 144 E CA 0.815 57.233 56.400 0.031 0.000 0.864 144 E CB 0.140 29.790 29.700 -0.084 0.000 0.813 144 E HN 0.682 nan 8.360 nan 0.000 0.514 145 A N 0.475 123.263 122.820 -0.053 0.000 2.019 145 A HA -0.166 4.153 4.320 -0.003 0.000 0.219 145 A C 2.189 179.656 177.584 -0.194 0.000 1.164 145 A CA 0.885 52.823 52.037 -0.165 0.000 0.644 145 A CB -0.459 18.463 19.000 -0.131 0.000 0.805 145 A HN 0.356 nan 8.150 nan 0.000 0.449 146 C N -2.855 116.389 119.300 -0.093 0.000 2.514 146 C HA 0.104 4.562 4.460 -0.003 0.000 0.271 146 C C 0.583 175.450 174.990 -0.204 0.000 1.399 146 C CA -1.201 57.732 59.018 -0.142 0.000 1.765 146 C CB -1.572 25.995 27.740 -0.288 0.000 1.893 146 C HN 0.674 nan 8.230 nan 0.000 0.531 147 W N -0.149 121.039 121.300 -0.186 0.000 2.365 147 W HA 0.475 5.133 4.660 -0.003 0.000 0.316 147 W C -0.596 175.746 176.519 -0.295 0.000 1.164 147 W CA -0.432 56.849 57.345 -0.106 0.000 1.204 147 W CB 0.233 29.636 29.460 -0.095 0.000 1.213 147 W HN 0.144 nan 8.180 nan 0.000 0.539 148 W N 1.797 123.192 121.300 0.158 0.000 2.781 148 W HA 0.451 5.111 4.660 -0.000 0.000 0.333 148 W C -0.253 176.325 176.519 0.098 0.000 1.047 148 W CA -1.135 56.257 57.345 0.078 0.000 1.236 148 W CB 1.367 30.814 29.460 -0.021 0.000 1.394 148 W HN 0.164 nan 8.180 nan 0.000 0.466 149 T N 0.431 115.157 114.554 0.287 0.000 2.817 149 T HA 0.632 4.980 4.350 -0.003 0.000 0.293 149 T C -0.053 174.719 174.700 0.120 0.000 0.964 149 T CA -0.738 61.461 62.100 0.164 0.000 1.085 149 T CB 0.742 69.696 68.868 0.144 0.000 0.921 149 T HN 0.346 nan 8.240 nan 0.000 0.502 150 M N 3.238 122.827 119.600 -0.019 0.000 2.180 150 M HA 0.388 4.867 4.480 -0.003 0.000 0.358 150 M C -0.495 175.738 176.300 -0.112 0.000 1.233 150 M CA -0.248 55.063 55.300 0.018 0.000 1.114 150 M CB 0.481 33.068 32.600 -0.022 0.000 1.594 150 M HN 0.757 nan 8.290 nan 0.000 0.467 151 H N 1.920 121.211 119.070 0.370 0.000 2.806 151 H HA 0.456 5.010 4.556 -0.003 0.000 0.367 151 H C -2.490 173.039 175.328 0.335 0.000 1.136 151 H CA -1.469 54.799 56.048 0.367 0.000 1.178 151 H CB 1.754 31.677 29.762 0.269 0.000 1.718 151 H HN 0.397 nan 8.280 nan 0.000 0.540 152 P HA 0.114 nan 4.420 nan 0.000 0.275 152 P C -0.205 177.127 177.300 0.054 0.000 1.228 152 P CA -0.111 62.949 63.100 -0.067 0.000 0.786 152 P CB 1.769 33.206 31.700 -0.438 0.000 0.927 153 A N 2.544 125.395 122.820 0.051 0.000 1.887 153 A HA 0.056 4.374 4.320 -0.003 0.000 0.210 153 A C 1.427 179.013 177.584 0.003 0.000 1.221 153 A CA 0.918 52.980 52.037 0.042 0.000 0.635 153 A CB -0.975 18.057 19.000 0.052 0.000 0.881 153 A HN 0.590 nan 8.150 nan 0.000 0.456 154 S N -0.501 115.192 115.700 -0.012 0.000 2.593 154 S HA 0.502 4.971 4.470 -0.003 0.000 0.269 154 S C 0.320 174.894 174.600 -0.042 0.000 1.334 154 S CA 0.361 58.548 58.200 -0.022 0.000 1.015 154 S CB 0.640 63.831 63.200 -0.015 0.000 0.912 154 S HN 0.832 nan 8.310 nan 0.000 0.541 158 S N 0.059 115.656 115.700 -0.171 0.000 2.638 158 S HA 0.728 5.196 4.470 -0.003 0.000 0.274 158 S C -0.772 173.808 174.600 -0.033 0.000 1.157 158 S CA -0.987 57.160 58.200 -0.089 0.000 0.826 158 S CB 1.705 64.895 63.200 -0.017 0.000 1.139 158 S HN 0.724 nan 8.310 nan 0.000 0.474 159 E N 0.307 120.538 120.200 0.051 0.000 2.452 159 E HA 0.368 4.716 4.350 -0.003 0.000 0.261 159 E C 1.275 177.965 176.600 0.149 0.000 0.987 159 E CA 1.533 58.017 56.400 0.140 0.000 0.926 159 E CB 0.455 30.238 29.700 0.137 0.000 0.934 159 E HN 1.265 nan 8.360 nan 0.000 0.452 160 G N 3.593 112.521 108.800 0.213 0.000 2.308 160 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.221 160 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.221 160 G C 0.271 175.266 174.900 0.159 0.000 1.032 160 G CA 0.095 45.301 45.100 0.178 0.000 0.623 160 G HN 0.512 nan 8.290 nan 0.000 0.506 161 E N 1.516 121.834 120.200 0.196 0.000 2.422 161 E HA 0.370 4.718 4.350 -0.003 0.000 0.260 161 E C 0.299 177.044 176.600 0.241 0.000 1.108 161 E CA 0.035 56.553 56.400 0.197 0.000 0.943 161 E CB 0.446 30.269 29.700 0.204 0.000 0.961 161 E HN 0.427 nan 8.360 nan 0.000 0.443 162 K N 0.716 121.194 120.400 0.131 0.000 2.326 162 K HA 0.150 4.468 4.320 -0.003 0.000 0.275 162 K C -0.630 176.101 176.600 0.218 0.000 1.018 162 K CA -0.377 55.942 56.287 0.054 0.000 0.962 162 K CB 0.659 33.030 32.500 -0.215 0.000 0.953 162 K HN 0.162 nan 8.250 nan 0.000 0.475 163 V N 2.576 122.496 119.914 0.009 0.000 2.432 163 V HA 0.334 4.452 4.120 -0.003 0.000 0.275 163 V C 0.740 176.925 176.094 0.151 0.000 1.043 163 V CA -0.418 61.819 62.300 -0.105 0.000 0.925 163 V CB 0.707 32.266 31.823 -0.440 0.000 0.985 163 V HN 0.871 nan 8.190 nan 0.000 0.466 164 R N 3.361 123.954 120.500 0.156 0.000 2.674 164 R HA 0.778 5.116 4.340 -0.003 0.000 0.266 164 R C -0.455 175.847 176.300 0.003 0.000 1.016 164 R CA -0.573 55.542 56.100 0.025 0.000 1.062 164 R CB 0.893 31.148 30.300 -0.075 0.000 1.142 164 R HN 0.589 nan 8.270 nan 0.000 0.517 165 V N 1.339 121.224 119.914 -0.048 0.000 2.572 165 V HA 0.466 4.584 4.120 -0.003 0.000 0.291 165 V C 1.823 177.910 176.094 -0.012 0.000 1.039 165 V CA 1.579 63.865 62.300 -0.023 0.000 1.055 165 V CB 0.840 32.641 31.823 -0.037 0.000 0.969 165 V HN 1.606 nan 8.190 nan 0.000 0.482 166 G N 3.554 112.362 108.800 0.013 0.000 2.195 166 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.246 166 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.246 166 G C -0.043 174.881 174.900 0.040 0.000 0.984 166 G CA 0.003 45.114 45.100 0.019 0.000 0.633 166 G HN 0.667 nan 8.290 nan 0.000 0.525 167 D N 1.675 122.114 120.400 0.066 0.000 2.414 167 D HA 0.426 5.064 4.640 -0.003 0.000 0.242 167 D C 0.028 176.399 176.300 0.120 0.000 1.129 167 D CA 0.062 54.128 54.000 0.110 0.000 0.885 167 D CB 0.682 41.598 40.800 0.193 0.000 1.198 167 D HN 0.160 nan 8.370 nan 0.000 0.437 168 D N 1.504 121.971 120.400 0.112 0.000 2.317 168 D HA 0.268 4.906 4.640 -0.003 0.000 0.252 168 D C -0.084 176.321 176.300 0.176 0.000 1.174 168 D CA -0.110 53.955 54.000 0.109 0.000 0.866 168 D CB 0.651 41.484 40.800 0.055 0.000 1.127 168 D HN 0.156 nan 8.370 nan 0.000 0.467 169 L N 2.273 123.625 121.223 0.215 0.000 2.346 169 L HA 0.494 4.832 4.340 -0.003 0.000 0.274 169 L C -0.259 176.803 176.870 0.320 0.000 1.007 169 L CA -1.127 53.886 54.840 0.288 0.000 0.818 169 L CB 1.909 44.123 42.059 0.258 0.000 1.284 169 L HN 0.093 nan 8.230 nan 0.000 0.424 170 I N 3.738 124.517 120.570 0.349 0.000 2.331 170 I HA 0.368 4.536 4.170 -0.003 0.000 0.292 170 I C -0.175 176.212 176.117 0.449 0.000 0.998 170 I CA -0.299 61.242 61.300 0.402 0.000 1.267 170 I CB 1.440 39.663 38.000 0.372 0.000 1.386 170 I HN 0.445 nan 8.210 nan 0.000 0.476 171 L N 6.954 128.443 121.223 0.444 0.000 2.305 171 L HA 0.520 4.858 4.340 -0.003 0.000 0.284 171 L C -0.454 176.725 176.870 0.515 0.000 1.013 171 L CA -0.672 54.394 54.840 0.378 0.000 0.819 171 L CB 1.910 44.020 42.059 0.085 0.000 1.227 171 L HN 0.223 nan 8.230 nan 0.000 0.417 172 V N 2.050 122.264 119.914 0.499 0.000 2.409 172 V HA 0.250 4.368 4.120 -0.003 0.000 0.291 172 V C 0.330 176.531 176.094 0.178 0.000 1.020 172 V CA -0.608 61.875 62.300 0.306 0.000 0.848 172 V CB 1.734 33.677 31.823 0.201 0.000 0.990 172 V HN 0.784 nan 8.190 nan 0.000 0.430 173 S N 3.597 119.244 115.700 -0.090 0.000 2.515 173 S HA 0.107 4.575 4.470 -0.003 0.000 0.285 173 S C 1.145 175.542 174.600 -0.338 0.000 1.265 173 S CA -0.443 57.384 58.200 -0.621 0.000 1.079 173 S CB 0.945 63.673 63.200 -0.786 0.000 0.877 173 S HN 0.501 nan 8.310 nan 0.000 0.493 174 V N 5.477 125.206 119.914 -0.309 0.000 2.515 174 V HA -0.130 3.988 4.120 -0.003 0.000 0.250 174 V C 2.534 178.524 176.094 -0.174 0.000 1.058 174 V CA 2.050 64.252 62.300 -0.163 0.000 1.064 174 V CB -1.168 30.595 31.823 -0.101 0.000 0.675 174 V HN 0.996 nan 8.190 nan 0.000 0.461 175 S N 1.219 116.775 115.700 -0.240 0.000 2.345 175 S HA -0.137 4.331 4.470 -0.003 0.000 0.219 175 S C 1.972 176.465 174.600 -0.178 0.000 1.031 175 S CA 1.323 59.401 58.200 -0.204 0.000 0.984 175 S CB -0.548 62.508 63.200 -0.239 0.000 0.874 175 S HN 0.681 nan 8.310 nan 0.000 0.451 176 S N 0.389 115.962 115.700 -0.212 0.000 2.524 176 S HA 0.284 4.752 4.470 -0.003 0.000 0.215 176 S C 0.397 174.956 174.600 -0.069 0.000 0.986 176 S CA 0.323 58.451 58.200 -0.120 0.000 0.911 176 S CB -0.456 62.672 63.200 -0.119 0.000 0.805 176 S HN 0.554 nan 8.310 nan 0.000 0.501 177 E N -0.110 120.012 120.200 -0.129 0.000 3.170 177 E HA -0.200 4.148 4.350 -0.003 0.000 0.284 177 E C -0.136 176.308 176.600 -0.259 0.000 0.967 177 E CA 0.502 56.828 56.400 -0.122 0.000 0.919 177 E CB -1.279 28.418 29.700 -0.005 0.000 1.469 177 E HN 0.612 nan 8.360 nan 0.000 0.444 178 R N -0.257 120.047 120.500 -0.327 0.000 2.573 178 R HA 0.486 4.824 4.340 -0.003 0.000 0.272 178 R C -0.461 175.678 176.300 -0.269 0.000 1.009 178 R CA -0.516 55.291 56.100 -0.488 0.000 1.059 178 R CB 0.668 30.715 30.300 -0.422 0.000 1.112 178 R HN -0.021 nan 8.270 nan 0.000 0.517 179 Y N 0.937 121.279 120.300 0.071 0.000 2.310 179 Y HA 0.215 4.763 4.550 -0.002 0.000 0.326 179 Y C 0.228 176.324 175.900 0.328 0.000 1.151 179 Y CA -0.893 57.351 58.100 0.240 0.000 1.195 179 Y CB 0.584 39.174 38.460 0.216 0.000 1.210 179 Y HN 0.306 nan 8.280 nan 0.000 0.483 180 L N 4.372 125.904 121.223 0.515 0.000 2.562 180 L HA 0.094 4.432 4.340 -0.003 0.000 0.271 180 L C -0.610 176.651 176.870 0.652 0.000 1.167 180 L CA 0.629 55.666 54.840 0.327 0.000 0.917 180 L CB -0.694 41.193 42.059 -0.286 0.000 1.187 180 L HN 0.710 nan 8.230 nan 0.000 0.482 181 H N 3.817 123.132 119.070 0.408 0.000 2.717 181 H HA 0.529 5.084 4.556 -0.002 0.000 0.366 181 H C -1.319 174.177 175.328 0.279 0.000 1.132 181 H CA -0.944 55.298 56.048 0.323 0.000 1.180 181 H CB 1.531 31.422 29.762 0.215 0.000 1.678 181 H HN 0.610 nan 8.280 nan 0.000 0.537 182 L N 4.694 125.592 121.223 -0.543 0.000 2.260 182 L HA 0.428 4.766 4.340 -0.003 0.000 0.289 182 L C -0.168 176.303 176.870 -0.665 0.000 1.057 182 L CA -0.074 54.505 54.840 -0.434 0.000 0.811 182 L CB 0.497 42.345 42.059 -0.352 0.000 1.184 182 L HN 0.801 nan 8.230 nan 0.000 0.429 188 E N 0.140 120.354 120.200 0.023 0.000 2.104 188 E HA 0.674 5.022 4.350 -0.003 0.000 0.278 188 E C 0.570 177.193 176.600 0.038 0.000 1.127 188 E CA 0.061 56.478 56.400 0.028 0.000 0.897 188 E CB 0.292 30.010 29.700 0.030 0.000 1.043 188 E HN 1.706 nan 8.360 nan 0.000 0.410 189 L N 1.972 123.219 121.223 0.040 0.000 2.505 189 L HA 0.648 4.986 4.340 -0.003 0.000 0.279 189 L C 0.744 177.659 176.870 0.074 0.000 1.211 189 L CA 0.483 55.350 54.840 0.044 0.000 1.059 189 L CB -1.213 40.870 42.059 0.040 0.000 1.340 189 L HN 1.114 nan 8.230 nan 0.000 0.447 190 Q N 1.570 121.412 119.800 0.070 0.000 2.297 190 Q HA 0.837 5.175 4.340 -0.003 0.000 0.269 190 Q C -0.283 175.772 176.000 0.091 0.000 1.051 190 Q CA -0.055 55.805 55.803 0.095 0.000 0.869 190 Q CB 2.147 30.941 28.738 0.093 0.000 1.346 190 Q HN 1.897 nan 8.270 nan 0.000 0.457 191 V N 1.692 121.671 119.914 0.109 0.000 2.409 191 V HA 0.700 4.818 4.120 -0.003 0.000 0.291 191 V C -1.692 174.481 176.094 0.131 0.000 1.020 191 V CA 0.038 62.414 62.300 0.127 0.000 0.848 191 V CB 1.242 33.145 31.823 0.133 0.000 0.990 191 V HN 1.161 nan 8.190 nan 0.000 0.430 192 D N 5.699 126.211 120.400 0.186 0.000 2.714 192 D HA 0.757 5.395 4.640 -0.003 0.000 0.278 192 D C -0.594 175.864 176.300 0.264 0.000 1.102 192 D CA -0.437 53.687 54.000 0.206 0.000 1.108 192 D CB 1.982 42.897 40.800 0.190 0.000 1.444 192 D HN 0.758 nan 8.370 nan 0.000 0.568 193 A N -0.182 122.782 122.820 0.240 0.000 2.267 193 A HA 0.660 4.978 4.320 -0.003 0.000 0.315 193 A C -0.196 177.420 177.584 0.054 0.000 1.297 193 A CA -0.231 51.940 52.037 0.223 0.000 0.865 193 A CB -0.060 19.093 19.000 0.257 0.000 1.165 193 A HN 0.808 nan 8.150 nan 0.000 0.513 194 S N 0.883 116.583 115.700 -0.001 0.000 2.840 194 S HA 0.734 5.202 4.470 -0.003 0.000 0.307 194 S C -0.235 174.243 174.600 -0.203 0.000 1.180 194 S CA -0.461 57.616 58.200 -0.204 0.000 0.846 194 S CB 0.384 63.480 63.200 -0.173 0.000 1.233 194 S HN 0.338 nan 8.310 nan 0.000 0.548 195 F N 0.385 120.413 119.950 0.130 0.000 2.776 195 F HA 0.457 4.982 4.527 -0.003 0.000 0.300 195 F C 0.900 176.781 175.800 0.135 0.000 1.116 195 F CA -0.138 58.035 58.000 0.289 0.000 1.375 195 F CB -0.117 38.986 39.000 0.171 0.000 1.109 195 F HN 0.190 nan 8.300 nan 0.000 0.585 196 M N 2.081 121.701 119.600 0.033 0.000 2.105 196 M HA 0.181 4.659 4.480 -0.003 0.000 0.350 196 M C 0.118 176.391 176.300 -0.045 0.000 1.308 196 M CA -0.289 54.945 55.300 -0.109 0.000 1.108 196 M CB 0.802 33.256 32.600 -0.244 0.000 1.622 196 M HN 0.168 nan 8.290 nan 0.000 0.468 197 Q N 1.981 121.710 119.800 -0.117 0.000 2.312 197 Q HA 0.505 4.843 4.340 -0.003 0.000 0.236 197 Q C -1.063 174.990 176.000 0.087 0.000 0.965 197 Q CA -0.428 55.320 55.803 -0.092 0.000 0.894 197 Q CB 1.043 29.542 28.738 -0.398 0.000 1.225 197 Q HN 0.512 nan 8.270 nan 0.000 0.478 198 T N 1.928 116.551 114.554 0.114 0.000 2.921 198 T HA 0.390 4.739 4.350 -0.003 0.000 0.297 198 T C -0.417 174.163 174.700 -0.201 0.000 1.013 198 T CA -0.773 61.266 62.100 -0.100 0.000 0.990 198 T CB 0.826 69.556 68.868 -0.229 0.000 1.023 198 T HN 0.482 nan 8.240 nan 0.000 0.447 199 L N 2.718 123.777 121.223 -0.273 0.000 2.360 199 L HA 0.442 4.780 4.340 -0.003 0.000 0.276 199 L C -0.745 175.909 176.870 -0.360 0.000 1.121 199 L CA -0.309 54.428 54.840 -0.171 0.000 0.845 199 L CB 0.305 42.302 42.059 -0.103 0.000 1.143 199 L HN 0.596 nan 8.230 nan 0.000 0.452 200 W N 2.213 123.524 121.300 0.019 0.000 2.736 200 W HA 0.399 5.057 4.660 -0.004 0.000 0.335 200 W C -0.199 176.320 176.519 -0.001 0.000 1.059 200 W CA -0.529 56.809 57.345 -0.011 0.000 1.226 200 W CB 1.445 30.880 29.460 -0.042 0.000 1.416 200 W HN 0.336 nan 8.180 nan 0.000 0.505 201 N N 2.376 121.219 118.700 0.238 0.000 2.399 201 N HA 0.518 5.256 4.740 -0.003 0.000 0.295 201 N C -0.830 174.755 175.510 0.125 0.000 1.048 201 N CA -0.584 52.550 53.050 0.142 0.000 0.886 201 N CB 1.165 39.702 38.487 0.083 0.000 1.185 201 N HN 0.246 nan 8.380 nan 0.000 0.487 202 M N 1.085 120.729 119.600 0.074 0.000 2.036 202 M HA 0.330 4.808 4.480 -0.003 0.000 0.337 202 M C 0.151 176.469 176.300 0.029 0.000 1.012 202 M CA -0.525 54.797 55.300 0.036 0.000 0.962 202 M CB 0.356 32.959 32.600 0.005 0.000 1.423 202 M HN 0.605 nan 8.290 nan 0.000 0.405 203 N N 4.882 123.601 118.700 0.032 0.000 2.437 203 N HA 0.672 5.410 4.740 -0.003 0.000 0.259 203 N C -2.913 172.606 175.510 0.015 0.000 0.983 203 N CA -1.530 51.533 53.050 0.021 0.000 0.937 203 N CB 0.658 39.159 38.487 0.023 0.000 1.122 203 N HN 0.272 nan 8.380 nan 0.000 0.499 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.102 63.100 0.003 0.000 0.800 204 P CB 0.000 31.701 31.700 0.002 0.000 0.726