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 2e2i_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLXXXXXXX XXXXXTRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 S N 1.087 116.802 115.700 0.025 0.000 2.652 2 S HA 0.751 5.222 4.470 0.000 0.000 0.273 2 S C -1.129 173.482 174.600 0.018 0.000 1.172 2 S CA -0.800 57.410 58.200 0.017 0.000 1.009 2 S CB 1.794 64.996 63.200 0.004 0.000 1.094 2 S HN 0.497 nan 8.310 nan 0.000 0.471 3 N N 0.575 119.290 118.700 0.024 0.000 2.710 3 N HA 0.569 5.309 4.740 0.000 0.000 0.257 3 N C -0.887 174.646 175.510 0.038 0.000 1.327 3 N CA -0.314 52.755 53.050 0.031 0.000 0.861 3 N CB 1.821 40.331 38.487 0.039 0.000 1.532 3 N HN 0.557 nan 8.380 nan 0.000 0.499 4 T N 1.214 115.793 114.554 0.042 0.000 2.855 4 T HA 0.246 4.596 4.350 0.000 0.000 0.314 4 T C 1.123 175.874 174.700 0.084 0.000 1.077 4 T CA 0.097 62.231 62.100 0.056 0.000 1.095 4 T CB 0.407 69.305 68.868 0.051 0.000 0.987 4 T HN 0.404 nan 8.240 nan 0.000 0.546 5 L N -0.147 121.148 121.223 0.119 0.000 3.076 5 L HA 0.495 4.835 4.340 0.000 0.000 0.271 5 L C -0.542 176.491 176.870 0.273 0.000 1.152 5 L CA -0.026 54.913 54.840 0.165 0.000 0.996 5 L CB 0.735 42.890 42.059 0.159 0.000 1.453 5 L HN 0.624 nan 8.230 nan 0.000 0.571 6 F N -0.163 119.825 119.950 0.063 0.000 2.714 6 F HA 0.461 4.988 4.527 0.000 0.000 0.313 6 F C -2.310 173.540 175.800 0.084 0.000 1.104 6 F CA -0.938 57.106 58.000 0.074 0.000 1.005 6 F CB 1.235 40.270 39.000 0.058 0.000 1.268 6 F HN -0.242 nan 8.300 nan 0.000 0.449 7 D N 3.707 123.570 120.400 -0.895 0.000 2.859 7 D HA 0.431 5.071 4.640 0.000 0.000 0.223 7 D C -2.188 173.598 176.300 -0.857 0.000 1.218 7 D CA 0.138 53.725 54.000 -0.687 0.000 0.850 7 D CB 2.653 43.309 40.800 -0.240 0.000 1.656 7 D HN 0.709 nan 8.370 nan 0.000 0.484 8 D N 1.767 121.840 120.400 -0.545 0.000 2.710 8 D HA 0.362 5.002 4.640 0.000 0.000 0.276 8 D C -1.085 175.092 176.300 -0.205 0.000 1.267 8 D CA -0.359 53.421 54.000 -0.367 0.000 0.772 8 D CB 1.815 42.376 40.800 -0.398 0.000 1.299 8 D HN 0.344 nan 8.370 nan 0.000 0.421 9 I N 1.868 122.269 120.570 -0.282 0.000 2.378 9 I HA 0.412 4.582 4.170 0.000 0.000 0.291 9 I C -0.584 175.349 176.117 -0.307 0.000 0.992 9 I CA -0.533 60.677 61.300 -0.149 0.000 1.154 9 I CB 1.101 39.049 38.000 -0.086 0.000 1.315 9 I HN 0.135 nan 8.210 nan 0.000 0.448 10 F N 3.672 123.648 119.950 0.045 0.000 2.561 10 F HA 0.517 5.045 4.527 0.000 0.000 0.321 10 F C 0.069 175.892 175.800 0.039 0.000 1.065 10 F CA -0.630 57.400 58.000 0.050 0.000 0.934 10 F CB 1.743 40.778 39.000 0.057 0.000 1.215 10 F HN 0.339 nan 8.300 nan 0.000 0.471 11 Q N 1.691 121.632 119.800 0.236 0.000 2.333 11 Q HA 0.547 4.887 4.340 0.000 0.000 0.267 11 Q C -1.592 174.482 176.000 0.123 0.000 1.012 11 Q CA -0.766 55.121 55.803 0.139 0.000 0.824 11 Q CB 2.128 30.917 28.738 0.086 0.000 1.290 11 Q HN 0.568 nan 8.270 nan 0.000 0.449 12 V N 3.626 123.591 119.914 0.084 0.000 2.521 12 V HA 0.017 4.137 4.120 0.000 0.000 0.286 12 V C 0.949 177.067 176.094 0.041 0.000 1.034 12 V CA 0.941 63.273 62.300 0.052 0.000 1.045 12 V CB 1.045 32.884 31.823 0.027 0.000 0.974 12 V HN 1.017 nan 8.190 nan 0.000 0.480 13 S N 3.075 118.797 115.700 0.037 0.000 2.545 13 S HA 0.303 4.773 4.470 0.000 0.000 0.232 13 S C 0.367 174.980 174.600 0.021 0.000 1.070 13 S CA -0.360 57.859 58.200 0.032 0.000 0.923 13 S CB 0.438 63.661 63.200 0.039 0.000 0.806 13 S HN 0.724 nan 8.310 nan 0.000 0.506 14 E N 0.375 120.585 120.200 0.016 0.000 2.292 14 E HA 0.618 4.968 4.350 0.000 0.000 0.272 14 E C -2.100 174.503 176.600 0.004 0.000 0.881 14 E CA -0.655 55.752 56.400 0.011 0.000 0.754 14 E CB 2.992 32.701 29.700 0.014 0.000 1.201 14 E HN 0.122 nan 8.360 nan 0.000 0.425 15 V N 2.273 122.189 119.914 0.004 0.000 2.588 15 V HA 0.496 4.616 4.120 0.000 0.000 0.304 15 V C -1.796 174.305 176.094 0.010 0.000 1.042 15 V CA -0.330 61.971 62.300 0.000 0.000 0.877 15 V CB 1.912 33.729 31.823 -0.009 0.000 0.996 15 V HN 0.765 nan 8.190 nan 0.000 0.425 16 D N 7.166 127.578 120.400 0.019 0.000 2.479 16 D HA 0.553 5.194 4.640 0.000 0.000 0.246 16 D C -2.932 173.403 176.300 0.058 0.000 1.336 16 D CA -1.237 52.783 54.000 0.033 0.000 0.967 16 D CB 2.559 43.380 40.800 0.035 0.000 1.275 16 D HN 0.400 nan 8.370 nan 0.000 0.577 17 P HA 0.292 nan 4.420 nan 0.000 0.266 17 P C 0.508 177.871 177.300 0.106 0.000 1.586 17 P CA -0.498 62.663 63.100 0.100 0.000 1.088 17 P CB 1.020 32.762 31.700 0.070 0.000 1.584 18 G N 3.658 112.565 108.800 0.180 0.000 3.197 18 G HA2 0.018 3.978 3.960 0.000 0.000 0.257 18 G HA3 0.018 3.978 3.960 0.000 0.000 0.257 18 G C 0.572 175.387 174.900 -0.140 0.000 0.835 18 G CA -0.381 44.767 45.100 0.081 0.000 2.001 18 G HN 0.310 nan 8.290 nan 0.000 0.625 19 R N -1.823 118.594 120.500 -0.139 0.000 3.872 19 R HA -0.165 4.175 4.340 0.000 0.000 0.341 19 R C -0.742 175.348 176.300 -0.349 0.000 1.172 19 R CA 0.742 56.692 56.100 -0.249 0.000 0.901 19 R CB -2.567 27.557 30.300 -0.294 0.000 1.422 19 R HN 0.630 nan 8.270 nan 0.000 0.523 20 Y N -1.141 119.161 120.300 0.003 0.000 2.650 20 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 20 Y C 1.592 177.495 175.900 0.005 0.000 1.082 20 Y CA -0.918 57.185 58.100 0.005 0.000 1.171 20 Y CB 0.868 39.333 38.460 0.008 0.000 1.326 20 Y HN -0.233 nan 8.280 nan 0.000 0.513 21 N N -0.547 118.278 118.700 0.208 0.000 2.239 21 N HA 0.114 4.854 4.740 0.000 0.000 0.208 21 N C 0.230 175.787 175.510 0.078 0.000 1.200 21 N CA 0.357 53.471 53.050 0.106 0.000 0.895 21 N CB 0.594 39.127 38.487 0.076 0.000 1.085 21 N HN 0.572 nan 8.380 nan 0.000 0.500 22 K N -0.284 120.162 120.400 0.077 0.000 2.491 22 K HA 0.314 4.634 4.320 0.000 0.000 0.211 22 K C -0.346 176.259 176.600 0.009 0.000 1.210 22 K CA 0.154 56.462 56.287 0.035 0.000 1.003 22 K CB 2.246 34.759 32.500 0.021 0.000 1.009 22 K HN -0.193 nan 8.250 nan 0.000 0.577 23 V N 1.147 121.049 119.914 -0.019 0.000 2.680 23 V HA 0.345 4.466 4.120 0.000 0.000 0.309 23 V C -0.816 175.263 176.094 -0.026 0.000 1.052 23 V CA -0.796 61.450 62.300 -0.090 0.000 0.908 23 V CB 2.159 33.803 31.823 -0.299 0.000 1.001 23 V HN 0.165 nan 8.190 nan 0.000 0.431 24 C N 3.580 122.869 119.300 -0.017 0.000 2.626 24 C HA 0.622 5.083 4.460 0.000 0.000 0.310 24 C C 0.052 175.039 174.990 -0.004 0.000 1.191 24 C CA -0.957 58.070 59.018 0.015 0.000 1.517 24 C CB 1.900 29.645 27.740 0.009 0.000 2.102 24 C HN 0.977 nan 8.230 nan 0.000 0.479 25 R N 1.931 122.444 120.500 0.021 0.000 2.297 25 R HA 0.730 5.070 4.340 0.000 0.000 0.308 25 R C -1.256 175.044 176.300 0.000 0.000 1.029 25 R CA -0.194 55.913 56.100 0.012 0.000 0.929 25 R CB 0.547 30.869 30.300 0.037 0.000 1.046 25 R HN 0.674 nan 8.270 nan 0.000 0.461 26 I N 2.884 123.442 120.570 -0.021 0.000 2.436 26 I HA 0.266 4.436 4.170 0.000 0.000 0.289 26 I C -1.127 174.969 176.117 -0.035 0.000 1.010 26 I CA -0.475 60.806 61.300 -0.032 0.000 1.098 26 I CB 2.070 40.035 38.000 -0.058 0.000 1.266 26 I HN 0.668 nan 8.210 nan 0.000 0.434 27 E N 5.338 125.527 120.200 -0.018 0.000 2.133 27 E HA 0.776 5.126 4.350 0.000 0.000 0.274 27 E C -1.122 175.477 176.600 -0.002 0.000 0.930 27 E CA -0.405 55.987 56.400 -0.012 0.000 0.770 27 E CB 1.524 31.228 29.700 0.008 0.000 1.104 27 E HN 0.605 nan 8.360 nan 0.000 0.403 28 A N 2.352 125.165 122.820 -0.012 0.000 2.386 28 A HA 0.848 5.168 4.320 0.000 0.000 0.311 28 A C -0.768 176.914 177.584 0.165 0.000 1.068 28 A CA -0.542 51.529 52.037 0.056 0.000 0.743 28 A CB 1.472 20.480 19.000 0.014 0.000 1.258 28 A HN 0.632 nan 8.150 nan 0.000 0.429 29 A N 0.780 123.733 122.820 0.220 0.000 2.282 29 A HA 0.773 5.093 4.320 0.000 0.000 0.319 29 A C 0.383 178.166 177.584 0.331 0.000 1.121 29 A CA -0.203 51.983 52.037 0.248 0.000 0.836 29 A CB 0.877 19.956 19.000 0.131 0.000 1.146 29 A HN 1.305 nan 8.150 nan 0.000 0.494 30 S N -0.241 115.574 115.700 0.192 0.000 2.525 30 S HA 0.572 5.043 4.470 0.000 0.000 0.290 30 S C 0.025 174.570 174.600 -0.091 0.000 1.152 30 S CA -0.431 57.693 58.200 -0.127 0.000 1.072 30 S CB 0.482 63.572 63.200 -0.183 0.000 1.027 30 S HN 0.769 nan 8.310 nan 0.000 0.500 31 T N 3.843 118.303 114.554 -0.156 0.000 2.817 31 T HA 0.416 4.766 4.350 0.000 0.000 0.293 31 T C 1.014 175.669 174.700 -0.075 0.000 0.964 31 T CA 0.055 62.105 62.100 -0.084 0.000 1.085 31 T CB 0.852 69.674 68.868 -0.076 0.000 0.921 31 T HN 0.921 nan 8.240 nan 0.000 0.502 32 T N 0.643 115.173 114.554 -0.041 0.000 12.493 32 T HA -0.216 4.134 4.350 0.000 0.000 0.412 32 T C 0.397 175.087 174.700 -0.016 0.000 1.492 32 T CA 0.784 62.865 62.100 -0.033 0.000 2.445 32 T CB -1.094 67.745 68.868 -0.048 0.000 2.784 32 T HN 0.658 nan 8.240 nan 0.000 0.755 33 Q N 2.565 122.361 119.800 -0.007 0.000 2.324 33 Q HA 0.354 4.694 4.340 0.000 0.000 0.257 33 Q C -0.188 175.842 176.000 0.050 0.000 1.080 33 Q CA 0.349 56.176 55.803 0.041 0.000 0.907 33 Q CB 0.794 29.597 28.738 0.109 0.000 1.274 33 Q HN 0.540 nan 8.270 nan 0.000 0.434 34 D N 1.536 121.963 120.400 0.045 0.000 2.325 34 D HA -0.049 4.591 4.640 0.000 0.000 0.234 34 D C 0.761 177.094 176.300 0.054 0.000 1.122 34 D CA 0.382 54.408 54.000 0.043 0.000 0.850 34 D CB 0.330 41.147 40.800 0.029 0.000 0.921 34 D HN 0.545 nan 8.370 nan 0.000 0.513 35 Q N -1.149 118.695 119.800 0.074 0.000 2.084 35 Q HA 0.246 4.586 4.340 0.000 0.000 0.230 35 Q C -0.491 175.561 176.000 0.086 0.000 0.806 35 Q CA -0.404 55.443 55.803 0.073 0.000 1.083 35 Q CB 0.143 28.926 28.738 0.074 0.000 1.208 35 Q HN 0.121 nan 8.270 nan 0.000 0.462 36 C N 2.019 121.385 119.300 0.109 0.000 2.431 36 C HA 0.781 5.241 4.460 0.000 0.000 0.321 36 C C -1.251 173.855 174.990 0.194 0.000 1.202 36 C CA -0.268 58.839 59.018 0.148 0.000 1.398 36 C CB 0.984 28.841 27.740 0.194 0.000 2.047 36 C HN 0.646 nan 8.230 nan 0.000 0.465 37 K N 4.344 124.845 120.400 0.168 0.000 2.443 37 K HA 0.890 5.210 4.320 0.000 0.000 0.251 37 K C -1.809 174.833 176.600 0.069 0.000 0.972 37 K CA -0.869 55.510 56.287 0.153 0.000 0.833 37 K CB 1.970 34.516 32.500 0.075 0.000 1.317 37 K HN 0.514 nan 8.250 nan 0.000 0.441 38 L N 0.393 121.597 121.223 -0.031 0.000 2.431 38 L HA 0.553 4.893 4.340 0.000 0.000 0.266 38 L C -1.674 175.112 176.870 -0.140 0.000 0.978 38 L CA 0.224 54.932 54.840 -0.220 0.000 0.822 38 L CB 2.658 44.303 42.059 -0.689 0.000 1.310 38 L HN 0.860 nan 8.230 nan 0.000 0.409 39 T N 5.705 120.195 114.554 -0.105 0.000 2.879 39 T HA 0.745 5.095 4.350 0.000 0.000 0.290 39 T C -1.561 173.119 174.700 -0.034 0.000 0.993 39 T CA -0.297 61.773 62.100 -0.049 0.000 0.975 39 T CB 1.351 70.219 68.868 0.001 0.000 0.981 39 T HN 0.580 nan 8.240 nan 0.000 0.439 40 L N 2.460 123.657 121.223 -0.044 0.000 2.506 40 L HA 0.562 4.902 4.340 0.000 0.000 0.257 40 L C -1.696 175.151 176.870 -0.039 0.000 0.964 40 L CA -0.492 54.324 54.840 -0.040 0.000 0.836 40 L CB 2.251 44.237 42.059 -0.122 0.000 1.384 40 L HN 0.477 nan 8.230 nan 0.000 0.410 41 D N 5.208 125.602 120.400 -0.011 0.000 2.295 41 D HA 0.436 5.076 4.640 0.000 0.000 0.248 41 D C -0.535 175.738 176.300 -0.045 0.000 1.154 41 D CA 0.139 54.127 54.000 -0.021 0.000 0.857 41 D CB 1.772 42.574 40.800 0.003 0.000 1.117 41 D HN 0.245 nan 8.370 nan 0.000 0.468 42 I N 2.375 122.920 120.570 -0.042 0.000 2.499 42 I HA 0.071 4.241 4.170 0.000 0.000 0.288 42 I C 0.272 176.452 176.117 0.106 0.000 1.048 42 I CA -0.699 60.589 61.300 -0.020 0.000 1.062 42 I CB 1.717 39.617 38.000 -0.166 0.000 1.238 42 I HN 0.199 nan 8.210 nan 0.000 0.426 43 N N 6.038 124.916 118.700 0.296 0.000 2.434 43 N HA 0.030 4.770 4.740 0.000 0.000 0.273 43 N C 0.739 176.374 175.510 0.208 0.000 1.210 43 N CA 0.161 53.331 53.050 0.201 0.000 0.992 43 N CB 0.833 39.399 38.487 0.131 0.000 1.355 43 N HN 0.385 nan 8.380 nan 0.000 0.495 44 V N 2.644 122.616 119.914 0.098 0.000 3.444 44 V HA -0.071 4.049 4.120 0.000 0.000 0.271 44 V C 2.040 178.157 176.094 0.037 0.000 1.188 44 V CA 0.910 63.238 62.300 0.047 0.000 1.168 44 V CB -0.577 31.247 31.823 0.001 0.000 0.810 44 V HN 0.640 nan 8.190 nan 0.000 0.500 45 E N 0.083 120.315 120.200 0.053 0.000 2.170 45 E HA -0.032 4.318 4.350 0.000 0.000 0.191 45 E C 2.089 178.721 176.600 0.054 0.000 0.981 45 E CA 0.568 56.991 56.400 0.039 0.000 0.830 45 E CB 0.164 29.881 29.700 0.029 0.000 0.775 45 E HN 0.560 nan 8.360 nan 0.000 0.470 46 L N -0.499 120.774 121.223 0.083 0.000 2.145 46 L HA 0.093 4.433 4.340 0.000 0.000 0.201 46 L C 0.535 177.536 176.870 0.218 0.000 1.075 46 L CA 0.275 55.173 54.840 0.098 0.000 0.773 46 L CB 0.336 42.408 42.059 0.023 0.000 0.936 46 L HN 0.082 nan 8.230 nan 0.000 0.451 47 F N 1.905 121.929 119.950 0.123 0.000 2.676 47 F HA 0.482 5.009 4.527 0.000 0.000 0.371 47 F C -2.602 173.272 175.800 0.122 0.000 1.141 47 F CA -3.131 54.968 58.000 0.164 0.000 1.133 47 F CB 0.670 39.869 39.000 0.333 0.000 1.376 47 F HN -0.250 nan 8.300 nan 0.000 0.491 48 P HA 0.202 nan 4.420 nan 0.000 0.268 48 P C -1.141 175.806 177.300 -0.589 0.000 1.205 48 P CA -0.024 62.866 63.100 -0.350 0.000 0.771 48 P CB 1.296 32.869 31.700 -0.212 0.000 0.858 49 V N 2.428 122.142 119.914 -0.333 0.000 2.488 49 V HA 0.590 4.710 4.120 0.000 0.000 0.293 49 V C 0.147 176.157 176.094 -0.140 0.000 1.027 49 V CA -0.630 61.507 62.300 -0.271 0.000 0.862 49 V CB 1.436 33.145 31.823 -0.190 0.000 1.008 49 V HN 0.706 nan 8.190 nan 0.000 0.428 50 A N 3.847 126.599 122.820 -0.113 0.000 2.269 50 A HA 0.966 5.286 4.320 0.000 0.000 0.327 50 A C 0.468 178.031 177.584 -0.036 0.000 1.112 50 A CA -0.060 51.939 52.037 -0.063 0.000 0.865 50 A CB 1.108 20.075 19.000 -0.055 0.000 1.227 50 A HN 1.359 nan 8.150 nan 0.000 0.498 51 A N -0.004 122.804 122.820 -0.020 0.000 2.445 51 A HA 0.461 4.781 4.320 0.000 0.000 0.242 51 A C 0.474 178.058 177.584 0.001 0.000 1.075 51 A CA 0.171 52.205 52.037 -0.006 0.000 0.777 51 A CB -0.144 18.855 19.000 -0.002 0.000 1.013 51 A HN 1.157 nan 8.150 nan 0.000 0.493 52 Q N -0.184 119.623 119.800 0.012 0.000 2.475 52 Q HA -0.153 4.187 4.340 0.000 0.000 0.280 52 Q C -0.826 175.186 176.000 0.020 0.000 1.234 52 Q CA 1.319 57.133 55.803 0.018 0.000 0.873 52 Q CB -1.586 27.160 28.738 0.014 0.000 1.256 52 Q HN 0.860 nan 8.270 nan 0.000 0.475 53 D N 0.213 120.628 120.400 0.024 0.000 2.268 53 D HA 0.439 5.079 4.640 0.000 0.000 0.249 53 D C 0.260 176.594 176.300 0.058 0.000 1.008 53 D CA -0.202 53.818 54.000 0.033 0.000 0.939 53 D CB 1.279 42.091 40.800 0.020 0.000 1.170 53 D HN 0.167 nan 8.370 nan 0.000 0.468 54 S N 0.758 116.499 115.700 0.069 0.000 2.456 54 S HA 0.707 5.177 4.470 0.000 0.000 0.316 54 S C -0.556 174.111 174.600 0.112 0.000 1.089 54 S CA -0.804 57.448 58.200 0.086 0.000 1.101 54 S CB 0.440 63.678 63.200 0.062 0.000 0.995 54 S HN 0.308 nan 8.310 nan 0.000 0.468 55 L N 2.328 123.638 121.223 0.145 0.000 2.323 55 L HA 0.673 5.013 4.340 0.000 0.000 0.265 55 L C -0.233 176.744 176.870 0.178 0.000 1.012 55 L CA -0.841 54.097 54.840 0.162 0.000 0.820 55 L CB 2.456 44.614 42.059 0.164 0.000 1.334 55 L HN 0.599 nan 8.230 nan 0.000 0.427 56 T N 1.189 115.838 114.554 0.158 0.000 2.791 56 T HA 0.513 4.863 4.350 0.000 0.000 0.288 56 T C -0.431 174.376 174.700 0.178 0.000 0.999 56 T CA -0.425 61.772 62.100 0.161 0.000 0.952 56 T CB 1.551 70.493 68.868 0.123 0.000 0.938 56 T HN 0.187 nan 8.240 nan 0.000 0.444 57 V N 4.438 124.476 119.914 0.207 0.000 2.398 57 V HA 0.546 4.666 4.120 0.000 0.000 0.286 57 V C 0.338 176.484 176.094 0.086 0.000 1.026 57 V CA -0.539 61.855 62.300 0.156 0.000 0.868 57 V CB 1.606 33.575 31.823 0.242 0.000 0.982 57 V HN 1.002 nan 8.190 nan 0.000 0.443 58 T N 4.902 119.455 114.554 -0.002 0.000 2.940 58 T HA 0.661 5.011 4.350 0.000 0.000 0.288 58 T C 0.775 175.490 174.700 0.026 0.000 1.045 58 T CA -0.436 61.646 62.100 -0.031 0.000 1.018 58 T CB 2.463 71.263 68.868 -0.114 0.000 1.151 58 T HN 0.357 nan 8.240 nan 0.000 0.529 59 I N 0.104 120.730 120.570 0.093 0.000 3.518 59 I HA 0.451 4.621 4.170 0.000 0.000 0.260 59 I C 1.158 177.319 176.117 0.074 0.000 1.148 59 I CA 0.215 61.572 61.300 0.096 0.000 1.440 59 I CB -0.126 37.968 38.000 0.156 0.000 1.485 59 I HN 0.905 nan 8.210 nan 0.000 0.456 60 A N 1.290 124.157 122.820 0.077 0.000 6.647 60 A HA -0.222 4.098 4.320 0.000 0.000 0.236 60 A C 0.656 178.292 177.584 0.086 0.000 2.220 60 A CA 0.676 52.741 52.037 0.047 0.000 0.695 60 A CB -1.370 17.612 19.000 -0.030 0.000 0.942 60 A HN 0.938 nan 8.150 nan 0.000 0.371 61 S N -2.279 113.443 115.700 0.036 0.000 2.933 61 S HA 0.521 4.991 4.470 0.000 0.000 0.236 61 S C 0.416 175.026 174.600 0.016 0.000 0.836 61 S CA 1.157 59.422 58.200 0.108 0.000 1.298 61 S CB -0.571 62.712 63.200 0.137 0.000 1.243 61 S HN 2.699 nan 8.310 nan 0.000 0.607 62 S N 1.361 116.950 115.700 -0.186 0.000 4.585 62 S HA 0.534 5.004 4.470 0.000 0.000 0.155 62 S C -0.030 174.355 174.600 -0.359 0.000 0.954 62 S CA -0.194 57.889 58.200 -0.196 0.000 1.213 62 S CB -0.539 62.628 63.200 -0.056 0.000 1.901 62 S HN 0.368 nan 8.310 nan 0.000 0.805 77 R N 0.453 120.978 120.500 0.042 0.000 1.375 77 R HA -0.081 4.259 4.340 0.000 0.000 0.445 77 R C 0.431 176.763 176.300 0.052 0.000 1.333 77 R CA 0.459 56.583 56.100 0.040 0.000 1.298 77 R CB -0.821 29.499 30.300 0.033 0.000 3.461 77 R HN 0.921 nan 8.270 nan 0.000 0.516 78 S N 0.855 116.587 115.700 0.053 0.000 2.587 78 S HA 0.182 4.652 4.470 0.000 0.000 0.260 78 S C 0.044 174.726 174.600 0.137 0.000 1.353 78 S CA -0.281 57.971 58.200 0.086 0.000 0.995 78 S CB 0.614 63.856 63.200 0.070 0.000 0.912 78 S HN 0.430 nan 8.310 nan 0.000 0.568 79 W N 1.579 122.857 121.300 -0.036 0.000 2.215 79 W HA 0.539 5.198 4.660 -0.000 0.000 0.342 79 W C 0.332 176.838 176.519 -0.020 0.000 1.237 79 W CA -0.944 56.380 57.345 -0.036 0.000 1.283 79 W CB 0.645 30.075 29.460 -0.049 0.000 1.131 79 W HN 0.679 nan 8.180 nan 0.000 0.606 80 R N 4.348 124.423 120.500 -0.708 0.000 2.575 80 R HA 0.332 4.672 4.340 0.000 0.000 0.293 80 R C -2.006 173.629 176.300 -1.108 0.000 0.983 80 R CA -1.527 54.191 56.100 -0.636 0.000 0.887 80 R CB 1.744 31.824 30.300 -0.366 0.000 1.184 80 R HN 0.278 nan 8.270 nan 0.000 0.445 81 P HA 0.180 nan 4.420 nan 0.000 0.339 81 P C -2.348 174.733 177.300 -0.365 0.000 1.376 81 P CA -0.726 62.013 63.100 -0.602 0.000 0.797 81 P CB -0.597 30.974 31.700 -0.214 0.000 1.872 82 P HA -0.104 nan 4.420 nan 0.000 0.271 82 P C -0.007 177.226 177.300 -0.113 0.000 1.197 82 P CA 0.825 63.861 63.100 -0.106 0.000 0.777 82 P CB -0.098 31.568 31.700 -0.056 0.000 0.827 83 Q N -1.629 118.123 119.800 -0.079 0.000 2.393 83 Q HA -0.211 4.129 4.340 0.000 0.000 0.181 83 Q C 1.032 176.987 176.000 -0.076 0.000 0.594 83 Q CA 0.920 56.680 55.803 -0.072 0.000 1.339 83 Q CB -2.148 26.543 28.738 -0.078 0.000 1.164 83 Q HN 0.558 nan 8.270 nan 0.000 0.974 84 A N -0.039 122.728 122.820 -0.088 0.000 2.123 84 A HA 0.261 4.581 4.320 0.000 0.000 0.214 84 A C 1.919 179.480 177.584 -0.038 0.000 1.152 84 A CA 1.368 53.361 52.037 -0.073 0.000 0.728 84 A CB -0.276 18.669 19.000 -0.092 0.000 0.814 84 A HN 0.496 nan 8.150 nan 0.000 0.464 85 G N -0.570 108.211 108.800 -0.031 0.000 2.464 85 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 85 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 85 G C 1.022 175.911 174.900 -0.018 0.000 1.138 85 G CA 1.042 46.132 45.100 -0.017 0.000 0.793 85 G HN 0.488 nan 8.290 nan 0.000 0.539 86 D N -0.329 120.055 120.400 -0.026 0.000 2.349 86 D HA 0.113 4.753 4.640 0.000 0.000 0.224 86 D C 1.107 177.392 176.300 -0.025 0.000 1.029 86 D CA 0.049 54.034 54.000 -0.024 0.000 0.879 86 D CB 0.162 40.945 40.800 -0.028 0.000 0.906 86 D HN 0.166 nan 8.370 nan 0.000 0.528 87 R N -0.710 119.773 120.500 -0.027 0.000 2.854 87 R HA 0.485 4.825 4.340 0.000 0.000 0.271 87 R C -0.401 175.890 176.300 -0.016 0.000 0.996 87 R CA -0.788 55.296 56.100 -0.025 0.000 0.961 87 R CB 1.874 32.152 30.300 -0.037 0.000 1.182 87 R HN -0.020 nan 8.270 nan 0.000 0.479 88 S N 2.382 118.074 115.700 -0.013 0.000 2.528 88 S HA 0.443 4.913 4.470 0.000 0.000 0.277 88 S C -0.539 174.059 174.600 -0.004 0.000 1.297 88 S CA -0.792 57.405 58.200 -0.006 0.000 1.052 88 S CB 0.359 63.556 63.200 -0.005 0.000 0.917 88 S HN 0.336 nan 8.310 nan 0.000 0.492 89 L N -0.336 120.891 121.223 0.007 0.000 2.541 89 L HA 0.709 5.049 4.340 0.000 0.000 0.266 89 L C 0.062 176.954 176.870 0.037 0.000 0.966 89 L CA -1.480 53.370 54.840 0.017 0.000 0.871 89 L CB 0.454 42.527 42.059 0.023 0.000 1.232 89 L HN 0.691 nan 8.230 nan 0.000 0.408 90 A N 1.998 124.837 122.820 0.030 0.000 3.004 90 A HA 0.420 4.740 4.320 0.000 0.000 0.254 90 A C -0.222 177.455 177.584 0.155 0.000 1.857 90 A CA 0.300 52.375 52.037 0.063 0.000 1.460 90 A CB -1.588 17.424 19.000 0.021 0.000 0.963 90 A HN 0.836 nan 8.150 nan 0.000 0.624 91 D N -1.566 118.940 120.400 0.176 0.000 2.328 91 D HA 0.362 5.002 4.640 0.000 0.000 0.243 91 D C -1.122 175.270 176.300 0.153 0.000 1.324 91 D CA -0.488 53.689 54.000 0.295 0.000 0.966 91 D CB 0.606 41.522 40.800 0.192 0.000 1.324 91 D HN 0.098 nan 8.370 nan 0.000 0.549 92 D N 0.885 121.287 120.400 0.003 0.000 2.460 92 D HA 0.119 4.759 4.640 0.000 0.000 0.229 92 D C -0.664 175.443 176.300 -0.322 0.000 1.170 92 D CA 0.041 53.922 54.000 -0.198 0.000 0.827 92 D CB 0.046 40.673 40.800 -0.289 0.000 0.973 92 D HN 0.406 nan 8.370 nan 0.000 0.496 93 Y N -0.211 120.074 120.300 -0.024 0.000 2.602 93 Y HA 0.329 4.879 4.550 0.000 0.000 0.330 93 Y C 0.878 176.734 175.900 -0.073 0.000 1.114 93 Y CA -1.057 57.014 58.100 -0.049 0.000 1.182 93 Y CB 1.213 39.651 38.460 -0.038 0.000 1.305 93 Y HN -0.250 nan 8.280 nan 0.000 0.502 94 D N -0.910 119.505 120.400 0.026 0.000 2.584 94 D HA -0.034 4.606 4.640 0.000 0.000 0.254 94 D C -0.631 175.601 176.300 -0.113 0.000 1.085 94 D CA 0.662 54.596 54.000 -0.109 0.000 0.971 94 D CB -0.392 40.222 40.800 -0.310 0.000 1.103 94 D HN 0.448 nan 8.370 nan 0.000 0.453 95 Y N 0.993 121.070 120.300 -0.372 0.000 2.313 95 Y HA 0.443 4.993 4.550 0.000 0.000 0.332 95 Y C -0.979 174.822 175.900 -0.164 0.000 1.071 95 Y CA -0.448 57.491 58.100 -0.268 0.000 1.169 95 Y CB 0.830 39.067 38.460 -0.373 0.000 1.192 95 Y HN -0.293 nan 8.280 nan 0.000 0.487 96 V N 7.487 127.375 119.914 -0.043 0.000 2.655 96 V HA 0.374 4.494 4.120 0.000 0.000 0.301 96 V C -0.592 175.479 176.094 -0.037 0.000 1.082 96 V CA -0.927 61.377 62.300 0.007 0.000 0.899 96 V CB 1.541 33.388 31.823 0.040 0.000 1.014 96 V HN 0.844 nan 8.190 nan 0.000 0.429 97 M N 3.810 123.402 119.600 -0.013 0.000 2.690 97 M HA 0.642 5.122 4.480 0.000 0.000 0.302 97 M C -1.540 174.827 176.300 0.112 0.000 1.234 97 M CA -0.821 54.465 55.300 -0.024 0.000 0.853 97 M CB 3.069 35.531 32.600 -0.231 0.000 1.748 97 M HN 0.718 nan 8.290 nan 0.000 0.469 98 Y N -0.350 119.964 120.300 0.022 0.000 2.446 98 Y HA 0.788 5.338 4.550 0.000 0.000 0.345 98 Y C -0.489 175.491 175.900 0.134 0.000 0.984 98 Y CA -0.264 57.748 58.100 -0.148 0.000 1.058 98 Y CB 1.997 40.182 38.460 -0.458 0.000 1.220 98 Y HN 0.720 nan 8.280 nan 0.000 0.455 99 G N 1.816 110.250 108.800 -0.610 0.000 2.788 99 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 99 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 99 G C -1.591 172.942 174.900 -0.611 0.000 1.392 99 G CA -0.978 43.699 45.100 -0.704 0.000 0.810 99 G HN 0.551 nan 8.290 nan 0.000 0.508 100 T N -0.022 114.316 114.554 -0.360 0.000 2.912 100 T HA 0.690 5.040 4.350 0.000 0.000 0.288 100 T C -0.080 174.557 174.700 -0.106 0.000 1.030 100 T CA -0.045 61.955 62.100 -0.168 0.000 1.020 100 T CB 1.716 70.526 68.868 -0.097 0.000 1.056 100 T HN 1.002 nan 8.240 nan 0.000 0.480 101 A N 1.693 124.422 122.820 -0.152 0.000 2.276 101 A HA 0.654 4.974 4.320 0.000 0.000 0.316 101 A C 0.077 177.520 177.584 -0.234 0.000 1.229 101 A CA -0.684 51.060 52.037 -0.489 0.000 0.851 101 A CB 0.128 18.774 19.000 -0.590 0.000 1.165 101 A HN 1.063 nan 8.150 nan 0.000 0.513 102 Y N 1.538 121.564 120.300 -0.457 0.000 2.576 102 Y HA 0.505 5.055 4.550 0.000 0.000 0.282 102 Y C 0.380 176.136 175.900 -0.241 0.000 1.139 102 Y CA -0.318 57.624 58.100 -0.263 0.000 1.265 102 Y CB 0.202 38.541 38.460 -0.202 0.000 1.376 102 Y HN 0.292 nan 8.280 nan 0.000 0.511 103 K N 1.045 121.020 120.400 -0.709 0.000 2.259 103 K HA 0.361 4.681 4.320 0.000 0.000 0.249 103 K C -2.072 174.184 176.600 -0.574 0.000 0.942 103 K CA -0.731 55.334 56.287 -0.369 0.000 0.816 103 K CB 2.161 34.560 32.500 -0.168 0.000 1.155 103 K HN 0.178 nan 8.250 nan 0.000 0.428 104 F N 1.138 121.025 119.950 -0.105 0.000 2.564 104 F HA 0.232 4.759 4.527 0.000 0.000 0.361 104 F C 0.729 176.469 175.800 -0.100 0.000 1.161 104 F CA -0.618 57.293 58.000 -0.148 0.000 1.198 104 F CB 1.112 40.028 39.000 -0.140 0.000 1.424 104 F HN 0.399 nan 8.300 nan 0.000 0.517 105 E N 2.045 122.237 120.200 -0.012 0.000 2.349 105 E HA 0.217 4.567 4.350 0.000 0.000 0.265 105 E C -0.534 176.051 176.600 -0.026 0.000 1.064 105 E CA -0.311 56.096 56.400 0.010 0.000 0.886 105 E CB 0.899 30.628 29.700 0.047 0.000 1.036 105 E HN 0.485 nan 8.360 nan 0.000 0.413 106 E N 2.813 123.011 120.200 -0.004 0.000 2.149 106 E HA 0.175 4.525 4.350 0.000 0.000 0.255 106 E C -0.813 175.780 176.600 -0.011 0.000 0.888 106 E CA -0.425 55.967 56.400 -0.012 0.000 0.742 106 E CB 1.643 31.342 29.700 -0.002 0.000 1.164 106 E HN 0.262 nan 8.360 nan 0.000 0.422 107 V N 2.558 122.459 119.914 -0.022 0.000 1.956 107 V HA 0.020 4.140 4.120 0.000 0.000 0.248 107 V C 0.226 176.317 176.094 -0.005 0.000 1.615 107 V CA -0.119 62.174 62.300 -0.012 0.000 1.558 107 V CB -1.501 30.310 31.823 -0.019 0.000 1.529 107 V HN 0.729 nan 8.190 nan 0.000 0.505 108 S N 1.909 117.608 115.700 -0.001 0.000 3.522 108 S HA -0.140 4.330 4.470 0.000 0.000 0.829 108 S C 0.951 175.553 174.600 0.002 0.000 1.219 108 S CA 0.228 58.429 58.200 0.002 0.000 1.016 108 S CB -0.103 63.100 63.200 0.004 0.000 0.587 108 S HN 1.269 nan 8.310 nan 0.000 0.357 109 K N 0.618 121.021 120.400 0.004 0.000 2.076 109 K HA -0.304 4.016 4.320 0.000 0.000 0.110 109 K C -0.413 176.191 176.600 0.005 0.000 1.313 109 K CA 1.990 58.281 56.287 0.006 0.000 0.536 109 K CB -1.446 31.059 32.500 0.008 0.000 0.519 109 K HN 0.893 nan 8.250 nan 0.000 0.982 110 D N 1.850 122.256 120.400 0.010 0.000 2.564 110 D HA 0.428 5.068 4.640 0.000 0.000 0.226 110 D C -0.534 175.774 176.300 0.014 0.000 1.149 110 D CA -0.127 53.881 54.000 0.012 0.000 0.994 110 D CB 0.248 41.060 40.800 0.019 0.000 1.029 110 D HN 0.399 nan 8.370 nan 0.000 0.517 111 L N 1.900 123.125 121.223 0.003 0.000 2.620 111 L HA 0.405 4.745 4.340 0.000 0.000 0.261 111 L C -1.307 175.547 176.870 -0.026 0.000 0.978 111 L CA -0.437 54.401 54.840 -0.005 0.000 0.897 111 L CB 1.783 43.843 42.059 0.001 0.000 1.207 111 L HN 0.238 nan 8.230 nan 0.000 0.425 112 I N 2.809 123.353 120.570 -0.044 0.000 2.607 112 I HA 0.847 5.017 4.170 0.000 0.000 0.305 112 I C -0.286 175.759 176.117 -0.119 0.000 0.995 112 I CA -0.475 60.786 61.300 -0.065 0.000 1.148 112 I CB 1.956 39.927 38.000 -0.048 0.000 1.323 112 I HN 0.643 nan 8.210 nan 0.000 0.461 113 A N 6.275 128.994 122.820 -0.168 0.000 2.381 113 A HA 0.663 4.983 4.320 0.000 0.000 0.299 113 A C -1.112 176.205 177.584 -0.445 0.000 1.049 113 A CA -0.523 51.332 52.037 -0.302 0.000 0.715 113 A CB 1.406 20.197 19.000 -0.347 0.000 1.222 113 A HN 0.532 nan 8.150 nan 0.000 0.428 114 V N -0.128 119.500 119.914 -0.478 0.000 2.630 114 V HA 0.788 4.908 4.120 0.000 0.000 0.305 114 V C -0.965 174.683 176.094 -0.742 0.000 1.046 114 V CA -0.846 61.087 62.300 -0.610 0.000 0.934 114 V CB 1.105 32.693 31.823 -0.393 0.000 1.003 114 V HN 0.727 nan 8.190 nan 0.000 0.451 115 Y N 2.548 122.349 120.300 -0.832 0.000 2.331 115 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 115 Y C -0.771 174.571 175.900 -0.929 0.000 0.960 115 Y CA -0.530 57.074 58.100 -0.828 0.000 1.130 115 Y CB 2.068 39.798 38.460 -1.218 0.000 1.164 115 Y HN 0.690 nan 8.280 nan 0.000 0.458 116 Y N 0.932 121.158 120.300 -0.123 0.000 2.562 116 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 116 Y C -0.106 175.793 175.900 -0.002 0.000 1.025 116 Y CA -0.935 57.068 58.100 -0.162 0.000 1.082 116 Y CB 2.443 40.665 38.460 -0.397 0.000 1.264 116 Y HN 0.396 nan 8.280 nan 0.000 0.478 117 S N 2.166 117.811 115.700 -0.091 0.000 2.756 117 S HA 0.472 4.943 4.470 0.000 0.000 0.303 117 S C -1.486 172.907 174.600 -0.344 0.000 1.135 117 S CA -0.621 57.486 58.200 -0.156 0.000 1.066 117 S CB -0.264 62.808 63.200 -0.215 0.000 1.008 117 S HN 0.478 nan 8.310 nan 0.000 0.482 118 F N 3.655 123.621 119.950 0.026 0.000 2.606 118 F HA 0.402 4.929 4.527 0.000 0.000 0.347 118 F C 1.618 177.408 175.800 -0.016 0.000 1.207 118 F CA -0.160 57.837 58.000 -0.005 0.000 1.306 118 F CB 0.105 39.105 39.000 0.000 0.000 1.657 118 F HN 0.908 nan 8.300 nan 0.000 0.606 119 G N 1.025 109.853 108.800 0.048 0.000 2.386 119 G HA2 0.040 4.000 3.960 0.000 0.000 0.295 119 G HA3 0.040 4.000 3.960 0.000 0.000 0.295 119 G C 1.064 175.969 174.900 0.008 0.000 0.979 119 G CA 0.503 45.610 45.100 0.011 0.000 1.193 119 G HN 1.374 nan 8.290 nan 0.000 0.508 120 G N -1.120 107.673 108.800 -0.011 0.000 2.397 120 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 120 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 120 G C 0.540 175.450 174.900 0.017 0.000 1.077 120 G CA -0.013 45.075 45.100 -0.019 0.000 0.649 120 G HN 1.282 nan 8.290 nan 0.000 0.511 121 L N 2.281 123.556 121.223 0.085 0.000 2.313 121 L HA 0.554 4.894 4.340 0.000 0.000 0.282 121 L C 0.682 177.704 176.870 0.254 0.000 1.092 121 L CA -0.314 54.598 54.840 0.120 0.000 0.831 121 L CB 0.879 43.006 42.059 0.114 0.000 1.159 121 L HN 0.186 nan 8.230 nan 0.000 0.442 122 L N 4.220 125.555 121.223 0.187 0.000 2.387 122 L HA 0.641 4.981 4.340 0.000 0.000 0.266 122 L C -0.101 176.943 176.870 0.290 0.000 1.059 122 L CA -0.410 54.576 54.840 0.243 0.000 0.801 122 L CB 1.792 43.952 42.059 0.168 0.000 1.223 122 L HN 0.633 nan 8.230 nan 0.000 0.456 123 M N 2.240 122.044 119.600 0.341 0.000 2.378 123 M HA 0.503 4.983 4.480 0.000 0.000 0.289 123 M C -1.469 174.964 176.300 0.221 0.000 1.136 123 M CA -0.484 54.988 55.300 0.287 0.000 0.917 123 M CB 2.332 35.196 32.600 0.438 0.000 1.669 123 M HN 0.549 nan 8.290 nan 0.000 0.461 124 R N 4.275 124.831 120.500 0.093 0.000 2.502 124 R HA 0.691 5.031 4.340 0.000 0.000 0.300 124 R C -2.440 173.782 176.300 -0.130 0.000 0.984 124 R CA -0.665 55.402 56.100 -0.054 0.000 0.882 124 R CB 1.730 32.045 30.300 0.025 0.000 1.180 124 R HN 0.779 nan 8.270 nan 0.000 0.444 125 L N 2.816 123.912 121.223 -0.211 0.000 2.385 125 L HA 0.522 4.862 4.340 0.000 0.000 0.273 125 L C -1.000 175.739 176.870 -0.218 0.000 0.990 125 L CA -0.299 54.426 54.840 -0.192 0.000 0.821 125 L CB 1.947 43.882 42.059 -0.207 0.000 1.279 125 L HN 0.730 nan 8.230 nan 0.000 0.412 126 E N 2.233 122.351 120.200 -0.136 0.000 2.266 126 E HA 0.745 5.095 4.350 0.000 0.000 0.268 126 E C -0.676 175.880 176.600 -0.073 0.000 0.879 126 E CA -0.111 56.220 56.400 -0.115 0.000 0.762 126 E CB 2.022 31.681 29.700 -0.069 0.000 1.199 126 E HN 0.825 nan 8.360 nan 0.000 0.422 127 G N 2.464 111.213 108.800 -0.086 0.000 2.623 127 G HA2 0.005 3.966 3.960 0.000 0.000 0.085 127 G HA3 0.005 3.966 3.960 0.000 0.000 0.085 127 G C -0.187 174.688 174.900 -0.042 0.000 1.116 127 G CA 0.513 45.577 45.100 -0.060 0.000 1.200 127 G HN 0.539 nan 8.290 nan 0.000 0.556 128 N N -2.747 115.909 118.700 -0.073 0.000 2.403 128 N HA -0.011 4.729 4.740 0.000 0.000 0.321 128 N C 0.993 176.518 175.510 0.026 0.000 0.721 128 N CA 0.840 53.893 53.050 0.005 0.000 0.574 128 N CB -0.488 38.053 38.487 0.089 0.000 2.381 128 N HN 0.590 nan 8.380 nan 0.000 1.152 129 Y N 0.850 121.173 120.300 0.040 0.000 2.471 129 Y HA 0.512 5.062 4.550 0.000 0.000 0.321 129 Y C -0.091 175.850 175.900 0.068 0.000 1.195 129 Y CA -0.121 58.010 58.100 0.052 0.000 1.272 129 Y CB -0.238 38.259 38.460 0.062 0.000 1.097 129 Y HN -0.111 nan 8.280 nan 0.000 0.507 130 R N 0.397 120.808 120.500 -0.147 0.000 2.816 130 R HA 0.234 4.574 4.340 0.000 0.000 0.382 130 R C 0.364 176.637 176.300 -0.044 0.000 1.140 130 R CA -0.174 55.861 56.100 -0.109 0.000 1.050 130 R CB -0.086 30.057 30.300 -0.262 0.000 1.396 130 R HN 0.263 nan 8.270 nan 0.000 0.583 131 N N 0.238 118.935 118.700 -0.004 0.000 2.336 131 N HA 0.030 4.770 4.740 0.000 0.000 0.177 131 N C 1.005 176.511 175.510 -0.007 0.000 1.018 131 N CA 0.980 54.024 53.050 -0.009 0.000 0.878 131 N CB 0.398 38.887 38.487 0.003 0.000 0.997 131 N HN 0.230 nan 8.380 nan 0.000 0.433 132 L N 0.465 121.700 121.223 0.019 0.000 2.628 132 L HA 0.216 4.556 4.340 0.000 0.000 0.229 132 L C 1.336 178.227 176.870 0.034 0.000 1.137 132 L CA -0.010 54.841 54.840 0.019 0.000 0.909 132 L CB 0.013 42.089 42.059 0.029 0.000 1.137 132 L HN 0.009 nan 8.230 nan 0.000 0.470 133 N N -0.067 118.660 118.700 0.045 0.000 2.418 133 N HA 0.059 4.799 4.740 0.000 0.000 0.199 133 N C 0.370 175.926 175.510 0.077 0.000 1.044 133 N CA 0.533 53.627 53.050 0.074 0.000 0.943 133 N CB 0.161 38.712 38.487 0.106 0.000 1.154 133 N HN 0.150 nan 8.380 nan 0.000 0.467 134 N N 2.246 120.993 118.700 0.078 0.000 2.448 134 N HA 0.184 4.925 4.740 0.000 0.000 0.250 134 N C -0.023 175.550 175.510 0.105 0.000 1.136 134 N CA 0.101 53.233 53.050 0.136 0.000 0.953 134 N CB 0.372 38.962 38.487 0.172 0.000 1.251 134 N HN 0.227 nan 8.380 nan 0.000 0.502 135 L N 1.246 122.509 121.223 0.067 0.000 2.470 135 L HA 0.160 4.500 4.340 0.000 0.000 0.243 135 L C 0.830 177.658 176.870 -0.069 0.000 1.227 135 L CA -0.421 54.388 54.840 -0.051 0.000 0.824 135 L CB 0.442 42.489 42.059 -0.020 0.000 1.175 135 L HN 0.193 nan 8.230 nan 0.000 0.503 136 K N 1.701 121.951 120.400 -0.250 0.000 2.155 136 K HA 0.179 4.499 4.320 0.000 0.000 0.240 136 K C -0.758 175.877 176.600 0.059 0.000 1.193 136 K CA 0.216 56.420 56.287 -0.138 0.000 1.104 136 K CB -0.022 32.298 32.500 -0.300 0.000 1.558 136 K HN 0.250 nan 8.250 nan 0.000 0.313 137 Q N 0.832 120.716 119.800 0.140 0.000 2.356 137 Q HA 0.149 4.489 4.340 0.000 0.000 0.270 137 Q C 0.157 176.216 176.000 0.097 0.000 1.058 137 Q CA -0.537 55.329 55.803 0.104 0.000 0.802 137 Q CB 1.222 30.024 28.738 0.106 0.000 1.303 137 Q HN 0.341 nan 8.270 nan 0.000 0.444 138 E N 1.398 121.648 120.200 0.083 0.000 2.267 138 E HA -0.135 4.215 4.350 0.000 0.000 0.197 138 E C 0.113 176.750 176.600 0.060 0.000 0.998 138 E CA 0.854 57.298 56.400 0.074 0.000 0.830 138 E CB 0.237 29.996 29.700 0.098 0.000 0.751 138 E HN 0.465 nan 8.360 nan 0.000 0.491 139 N N 0.345 119.101 118.700 0.093 0.000 2.471 139 N HA 0.322 5.062 4.740 0.000 0.000 0.290 139 N C -0.171 175.320 175.510 -0.032 0.000 1.345 139 N CA 0.690 53.797 53.050 0.095 0.000 0.920 139 N CB 0.246 38.873 38.487 0.233 0.000 1.093 139 N HN 0.029 nan 8.380 nan 0.000 0.499 140 A N -0.748 122.128 122.820 0.093 0.000 2.433 140 A HA -0.051 4.269 4.320 0.000 0.000 0.685 140 A C -1.283 176.288 177.584 -0.022 0.000 0.144 140 A CA -0.388 51.698 52.037 0.080 0.000 0.043 140 A CB -2.125 16.964 19.000 0.148 0.000 3.967 140 A HN 0.441 nan 8.150 nan 0.000 0.547 141 Y N 0.786 121.074 120.300 -0.019 0.000 2.564 141 Y HA 0.881 5.431 4.550 0.000 0.000 0.347 141 Y C 0.644 176.567 175.900 0.038 0.000 1.284 141 Y CA -0.559 57.583 58.100 0.069 0.000 1.449 141 Y CB 0.836 39.359 38.460 0.106 0.000 1.606 141 Y HN 1.110 nan 8.280 nan 0.000 0.594 142 L N 0.535 121.863 121.223 0.176 0.000 2.611 142 L HA 0.523 4.863 4.340 0.000 0.000 0.260 142 L C -2.246 174.569 176.870 -0.092 0.000 0.924 142 L CA -0.263 54.560 54.840 -0.028 0.000 0.901 142 L CB 1.458 43.385 42.059 -0.220 0.000 1.369 142 L HN 0.375 nan 8.230 nan 0.000 0.415 143 L N 5.727 126.831 121.223 -0.199 0.000 2.409 143 L HA 0.701 5.041 4.340 0.000 0.000 0.272 143 L C -0.945 175.768 176.870 -0.261 0.000 0.980 143 L CA -0.186 54.434 54.840 -0.366 0.000 0.826 143 L CB 1.883 43.367 42.059 -0.959 0.000 1.268 143 L HN 0.368 nan 8.230 nan 0.000 0.407 144 I N 2.905 123.411 120.570 -0.107 0.000 2.569 144 I HA 0.698 4.868 4.170 0.000 0.000 0.296 144 I C -0.376 175.769 176.117 0.047 0.000 1.028 144 I CA -0.353 60.928 61.300 -0.031 0.000 1.082 144 I CB 1.959 39.863 38.000 -0.161 0.000 1.264 144 I HN 0.676 nan 8.210 nan 0.000 0.429 145 R N 4.884 125.457 120.500 0.121 0.000 2.725 145 R HA 0.865 5.205 4.340 0.000 0.000 0.277 145 R C -0.684 175.649 176.300 0.055 0.000 0.987 145 R CA -0.842 55.288 56.100 0.050 0.000 0.901 145 R CB 1.604 31.948 30.300 0.074 0.000 1.207 145 R HN 0.586 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.535 120.500 0.058 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.189 56.100 0.148 0.000 0.921 146 R CB 0.000 30.342 30.300 0.069 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535