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 1twa_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.225 58.200 0.041 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 N N 0.242 118.972 118.700 0.049 0.000 3.449 3 N HA 0.664 5.404 4.740 -0.000 0.000 0.312 3 N C -1.336 174.208 175.510 0.057 0.000 1.582 3 N CA -0.234 52.849 53.050 0.054 0.000 0.850 3 N CB 1.892 40.419 38.487 0.066 0.000 1.822 3 N HN 0.884 nan 8.380 nan 0.000 0.577 4 T N -1.258 113.338 114.554 0.070 0.000 2.838 4 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 4 T C -0.326 174.441 174.700 0.111 0.000 1.113 4 T CA -0.426 61.725 62.100 0.085 0.000 1.008 4 T CB 1.061 69.979 68.868 0.083 0.000 1.259 4 T HN 0.450 nan 8.240 nan 0.000 0.520 5 L N -0.484 120.828 121.223 0.147 0.000 4.183 5 L HA 0.615 4.954 4.340 -0.000 0.000 0.406 5 L C -0.289 176.753 176.870 0.286 0.000 1.119 5 L CA -0.727 54.222 54.840 0.181 0.000 1.467 5 L CB 0.289 42.446 42.059 0.163 0.000 1.684 5 L HN 0.618 nan 8.230 nan 0.000 0.633 6 F N 0.898 120.905 119.950 0.095 0.000 2.686 6 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 6 F C -2.235 173.641 175.800 0.128 0.000 1.128 6 F CA -0.444 57.629 58.000 0.121 0.000 0.946 6 F CB 2.104 41.173 39.000 0.115 0.000 1.336 6 F HN -0.035 nan 8.300 nan 0.000 0.457 7 D N 2.908 123.046 120.400 -0.436 0.000 2.625 7 D HA 0.250 4.890 4.640 -0.000 0.000 0.203 7 D C -2.327 173.642 176.300 -0.553 0.000 1.230 7 D CA -0.111 53.782 54.000 -0.178 0.000 0.784 7 D CB 1.678 42.467 40.800 -0.018 0.000 1.936 7 D HN 0.824 nan 8.370 nan 0.000 0.522 8 D N 1.872 122.154 120.400 -0.197 0.000 3.182 8 D HA 0.451 5.091 4.640 -0.000 0.000 0.352 8 D C -1.313 174.956 176.300 -0.051 0.000 1.421 8 D CA -0.298 53.549 54.000 -0.255 0.000 0.912 8 D CB 1.100 41.624 40.800 -0.461 0.000 1.461 8 D HN 0.321 nan 8.370 nan 0.000 0.548 9 I N 0.888 121.315 120.570 -0.238 0.000 2.607 9 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 9 I C -0.972 174.980 176.117 -0.274 0.000 1.129 9 I CA -0.340 60.919 61.300 -0.069 0.000 1.042 9 I CB 1.766 39.752 38.000 -0.023 0.000 1.242 9 I HN 0.182 nan 8.210 nan 0.000 0.421 10 F N 2.768 122.758 119.950 0.065 0.000 2.561 10 F HA 0.697 5.224 4.527 -0.000 0.000 0.321 10 F C 0.067 175.895 175.800 0.047 0.000 1.065 10 F CA -0.883 57.155 58.000 0.063 0.000 0.934 10 F CB 1.801 40.843 39.000 0.069 0.000 1.215 10 F HN 0.320 nan 8.300 nan 0.000 0.471 11 Q N 1.396 121.360 119.800 0.273 0.000 2.325 11 Q HA 0.568 4.908 4.340 -0.000 0.000 0.262 11 Q C -1.568 174.523 176.000 0.152 0.000 0.968 11 Q CA -0.484 55.413 55.803 0.156 0.000 0.877 11 Q CB 1.640 30.438 28.738 0.100 0.000 1.253 11 Q HN 0.529 nan 8.270 nan 0.000 0.448 12 V N 4.502 124.482 119.914 0.111 0.000 2.389 12 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 12 V C 0.679 176.809 176.094 0.060 0.000 1.049 12 V CA 0.304 62.651 62.300 0.080 0.000 0.932 12 V CB 0.826 32.687 31.823 0.062 0.000 1.011 12 V HN 1.034 nan 8.190 nan 0.000 0.475 13 S N 3.634 119.368 115.700 0.057 0.000 2.377 13 S HA 0.063 4.533 4.470 -0.000 0.000 0.223 13 S C 0.516 175.138 174.600 0.036 0.000 1.030 13 S CA 0.438 58.665 58.200 0.046 0.000 0.970 13 S CB 0.183 63.410 63.200 0.045 0.000 0.830 13 S HN 0.826 nan 8.310 nan 0.000 0.473 14 E N -0.569 119.652 120.200 0.035 0.000 2.378 14 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 14 E C -2.120 174.497 176.600 0.028 0.000 0.979 14 E CA -0.297 56.120 56.400 0.029 0.000 0.795 14 E CB 2.595 32.312 29.700 0.028 0.000 1.221 14 E HN -0.079 nan 8.360 nan 0.000 0.428 15 V N 3.157 123.087 119.914 0.027 0.000 2.385 15 V HA 0.189 4.309 4.120 -0.000 0.000 0.277 15 V C -1.026 175.087 176.094 0.031 0.000 1.012 15 V CA -0.673 61.645 62.300 0.030 0.000 0.832 15 V CB 1.477 33.318 31.823 0.030 0.000 1.028 15 V HN 0.611 nan 8.190 nan 0.000 0.436 16 D N 7.215 127.636 120.400 0.035 0.000 2.312 16 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 16 D C -1.590 174.742 176.300 0.054 0.000 1.150 16 D CA -1.715 52.307 54.000 0.037 0.000 0.870 16 D CB 2.200 43.022 40.800 0.038 0.000 1.153 16 D HN 0.260 nan 8.370 nan 0.000 0.457 17 P HA 0.187 nan 4.420 nan 0.000 0.268 17 P C 0.488 177.818 177.300 0.050 0.000 1.329 17 P CA -0.316 62.830 63.100 0.077 0.000 0.899 17 P CB 0.274 32.011 31.700 0.061 0.000 1.378 18 G N 2.279 111.074 108.800 -0.007 0.000 2.349 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.279 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.279 18 G C 0.670 175.440 174.900 -0.216 0.000 0.739 18 G CA 0.046 45.096 45.100 -0.084 0.000 1.132 18 G HN 0.081 nan 8.290 nan 0.000 0.306 19 R N 0.342 120.746 120.500 -0.160 0.000 3.385 19 R HA -0.191 4.149 4.340 -0.000 0.000 0.368 19 R C 0.503 176.695 176.300 -0.180 0.000 0.508 19 R CA 1.713 57.679 56.100 -0.224 0.000 1.497 19 R CB -2.020 28.104 30.300 -0.293 0.000 1.814 19 R HN 0.682 nan 8.270 nan 0.000 0.356 20 Y N 1.241 121.550 120.300 0.016 0.000 2.298 20 Y HA 0.298 4.848 4.550 -0.000 0.000 0.329 20 Y C 1.873 177.785 175.900 0.019 0.000 1.293 20 Y CA -0.407 57.704 58.100 0.018 0.000 1.388 20 Y CB 0.474 38.948 38.460 0.024 0.000 1.309 20 Y HN -0.054 nan 8.280 nan 0.000 0.544 21 N N 0.340 119.146 118.700 0.176 0.000 2.463 21 N HA 0.012 4.752 4.740 -0.000 0.000 0.183 21 N C 0.693 176.253 175.510 0.083 0.000 1.064 21 N CA 0.435 53.545 53.050 0.100 0.000 0.879 21 N CB 0.273 38.802 38.487 0.071 0.000 1.148 21 N HN 0.584 nan 8.380 nan 0.000 0.451 22 K N 0.795 121.240 120.400 0.076 0.000 2.393 22 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 22 K C 0.020 176.658 176.600 0.064 0.000 1.026 22 K CA 0.259 56.580 56.287 0.057 0.000 1.064 22 K CB 1.353 33.873 32.500 0.032 0.000 0.833 22 K HN -0.115 nan 8.250 nan 0.000 0.521 23 V N 1.085 121.044 119.914 0.076 0.000 2.789 23 V HA 0.308 4.428 4.120 -0.000 0.000 0.311 23 V C -0.766 175.401 176.094 0.121 0.000 1.073 23 V CA -0.853 61.484 62.300 0.061 0.000 0.921 23 V CB 2.057 33.853 31.823 -0.045 0.000 1.009 23 V HN 0.164 nan 8.190 nan 0.000 0.426 24 C N 3.075 122.439 119.300 0.107 0.000 3.173 24 C HA 0.610 5.070 4.460 -0.000 0.000 0.310 24 C C -0.207 174.835 174.990 0.086 0.000 1.306 24 C CA -1.072 58.011 59.018 0.109 0.000 1.426 24 C CB 2.327 30.116 27.740 0.082 0.000 1.800 24 C HN 0.957 nan 8.230 nan 0.000 0.470 25 R N 1.616 122.164 120.500 0.081 0.000 2.247 25 R HA 0.598 4.938 4.340 -0.000 0.000 0.329 25 R C -1.013 175.308 176.300 0.034 0.000 1.014 25 R CA -0.311 55.825 56.100 0.061 0.000 0.907 25 R CB 0.151 30.498 30.300 0.078 0.000 1.146 25 R HN 0.733 nan 8.270 nan 0.000 0.499 26 I N 3.363 123.940 120.570 0.012 0.000 2.598 26 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 26 I C 0.413 176.527 176.117 -0.006 0.000 1.140 26 I CA 0.533 61.833 61.300 -0.001 0.000 1.420 26 I CB 0.868 38.846 38.000 -0.035 0.000 1.387 26 I HN 0.508 nan 8.210 nan 0.000 0.553 27 E N 5.971 126.177 120.200 0.010 0.000 1.941 27 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 27 E C -0.393 176.225 176.600 0.030 0.000 1.113 27 E CA -0.307 56.101 56.400 0.014 0.000 0.878 27 E CB 0.608 30.322 29.700 0.024 0.000 1.070 27 E HN 0.662 nan 8.360 nan 0.000 0.399 28 A N 2.665 125.500 122.820 0.024 0.000 2.295 28 A HA 0.790 5.110 4.320 -0.000 0.000 0.318 28 A C -0.304 177.400 177.584 0.199 0.000 1.134 28 A CA -0.413 51.681 52.037 0.095 0.000 0.827 28 A CB 1.202 20.224 19.000 0.036 0.000 1.136 28 A HN 0.602 nan 8.150 nan 0.000 0.493 29 A N 0.603 123.580 122.820 0.262 0.000 2.320 29 A HA 0.682 5.002 4.320 -0.000 0.000 0.334 29 A C 0.371 178.125 177.584 0.283 0.000 1.147 29 A CA -0.267 51.924 52.037 0.256 0.000 0.820 29 A CB 0.815 19.896 19.000 0.136 0.000 1.218 29 A HN 1.230 nan 8.150 nan 0.000 0.482 30 S N 0.735 116.483 115.700 0.080 0.000 2.505 30 S HA 0.403 4.872 4.470 -0.000 0.000 0.276 30 S C 0.497 175.032 174.600 -0.109 0.000 1.274 30 S CA 0.016 58.065 58.200 -0.251 0.000 1.053 30 S CB -0.273 62.765 63.200 -0.271 0.000 0.919 30 S HN 1.027 nan 8.310 nan 0.000 0.490 31 T N 3.595 118.074 114.554 -0.126 0.000 2.752 31 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 31 T C 0.647 175.283 174.700 -0.107 0.000 0.923 31 T CA -0.116 61.938 62.100 -0.078 0.000 1.112 31 T CB 0.297 69.132 68.868 -0.055 0.000 0.884 31 T HN 0.799 nan 8.240 nan 0.000 0.525 32 T N 1.834 116.339 114.554 -0.081 0.000 8.158 32 T HA -0.148 4.202 4.350 -0.000 0.000 0.248 32 T C -0.619 174.046 174.700 -0.059 0.000 1.607 32 T CA -0.594 61.450 62.100 -0.092 0.000 1.553 32 T CB -1.052 67.731 68.868 -0.141 0.000 2.643 32 T HN 0.658 nan 8.240 nan 0.000 0.209 33 Q N 2.288 122.060 119.800 -0.048 0.000 2.313 33 Q HA 0.403 4.743 4.340 -0.000 0.000 0.266 33 Q C 0.485 176.502 176.000 0.027 0.000 0.989 33 Q CA 0.145 55.948 55.803 -0.001 0.000 0.890 33 Q CB 0.743 29.516 28.738 0.058 0.000 1.200 33 Q HN 0.464 nan 8.270 nan 0.000 0.396 34 D N 1.822 122.237 120.400 0.025 0.000 2.271 34 D HA -0.211 4.429 4.640 -0.000 0.000 0.207 34 D C 0.981 177.317 176.300 0.060 0.000 0.983 34 D CA 1.524 55.545 54.000 0.036 0.000 0.878 34 D CB 0.455 41.270 40.800 0.026 0.000 0.920 34 D HN 0.636 nan 8.370 nan 0.000 0.479 35 Q N -0.858 118.994 119.800 0.086 0.000 2.274 35 Q HA 0.118 4.458 4.340 -0.000 0.000 0.198 35 Q C 1.191 177.263 176.000 0.119 0.000 0.955 35 Q CA 0.203 56.066 55.803 0.099 0.000 0.859 35 Q CB -0.283 28.525 28.738 0.117 0.000 0.956 35 Q HN 0.269 nan 8.270 nan 0.000 0.516 36 C N 2.784 122.190 119.300 0.178 0.000 2.619 36 C HA 0.389 4.849 4.460 -0.000 0.000 0.389 36 C C -0.054 175.082 174.990 0.244 0.000 1.314 36 C CA -0.459 58.688 59.018 0.214 0.000 1.678 36 C CB -1.144 26.802 27.740 0.342 0.000 2.398 36 C HN 0.252 nan 8.230 nan 0.000 0.582 37 K N 3.447 123.972 120.400 0.208 0.000 2.221 37 K HA 0.792 5.112 4.320 -0.000 0.000 0.243 37 K C -1.252 175.422 176.600 0.124 0.000 0.968 37 K CA -0.738 55.672 56.287 0.204 0.000 0.846 37 K CB 1.396 33.953 32.500 0.095 0.000 1.141 37 K HN 0.641 nan 8.250 nan 0.000 0.434 38 L N 1.652 122.893 121.223 0.029 0.000 2.372 38 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 38 L C -1.275 175.520 176.870 -0.124 0.000 0.988 38 L CA 0.053 54.780 54.840 -0.189 0.000 0.833 38 L CB 1.903 43.662 42.059 -0.500 0.000 1.236 38 L HN 0.559 nan 8.230 nan 0.000 0.410 39 T N 5.820 120.313 114.554 -0.102 0.000 2.770 39 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 39 T C -1.066 173.606 174.700 -0.046 0.000 0.988 39 T CA -0.290 61.779 62.100 -0.052 0.000 0.957 39 T CB 1.063 69.923 68.868 -0.013 0.000 0.930 39 T HN 0.492 nan 8.240 nan 0.000 0.443 40 L N 2.314 123.511 121.223 -0.043 0.000 2.545 40 L HA 0.546 4.886 4.340 -0.000 0.000 0.258 40 L C -1.836 175.024 176.870 -0.016 0.000 0.942 40 L CA -0.540 54.282 54.840 -0.031 0.000 0.855 40 L CB 2.154 44.150 42.059 -0.105 0.000 1.374 40 L HN 0.363 nan 8.230 nan 0.000 0.411 41 D N 4.654 125.073 120.400 0.032 0.000 2.277 41 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 41 D C -0.682 175.640 176.300 0.037 0.000 1.134 41 D CA 0.496 54.529 54.000 0.055 0.000 0.863 41 D CB 1.844 42.702 40.800 0.097 0.000 1.143 41 D HN 0.502 nan 8.370 nan 0.000 0.458 42 I N 2.221 122.820 120.570 0.048 0.000 2.647 42 I HA 0.059 4.229 4.170 -0.000 0.000 0.295 42 I C 0.135 176.351 176.117 0.165 0.000 1.078 42 I CA -0.829 60.523 61.300 0.088 0.000 1.048 42 I CB 2.211 40.190 38.000 -0.035 0.000 1.239 42 I HN 0.101 nan 8.210 nan 0.000 0.421 43 N N 5.171 124.033 118.700 0.271 0.000 2.410 43 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 43 N C 0.509 176.169 175.510 0.251 0.000 1.241 43 N CA 0.414 53.594 53.050 0.218 0.000 0.998 43 N CB 0.833 39.408 38.487 0.148 0.000 1.376 43 N HN 0.415 nan 8.380 nan 0.000 0.490 44 V N 2.900 122.916 119.914 0.169 0.000 3.510 44 V HA -0.018 4.101 4.120 -0.000 0.000 0.270 44 V C 1.801 177.950 176.094 0.092 0.000 1.201 44 V CA 0.962 63.343 62.300 0.136 0.000 1.166 44 V CB -0.438 31.437 31.823 0.088 0.000 0.825 44 V HN 0.632 nan 8.190 nan 0.000 0.484 45 E N -0.690 119.569 120.200 0.098 0.000 2.290 45 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 45 E C 1.920 178.560 176.600 0.066 0.000 0.912 45 E CA 0.006 56.443 56.400 0.060 0.000 0.924 45 E CB 0.300 30.029 29.700 0.049 0.000 0.901 45 E HN 0.427 nan 8.360 nan 0.000 0.487 46 L N 0.332 121.613 121.223 0.098 0.000 2.551 46 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 46 L C 0.111 177.119 176.870 0.231 0.000 1.153 46 L CA 0.716 55.623 54.840 0.111 0.000 0.851 46 L CB 0.167 42.264 42.059 0.063 0.000 0.959 46 L HN 0.105 nan 8.230 nan 0.000 0.451 47 F N 0.049 120.083 119.950 0.139 0.000 3.721 47 F HA 0.262 4.789 4.527 -0.000 0.000 0.452 47 F C -2.744 173.137 175.800 0.135 0.000 0.872 47 F CA -1.425 56.701 58.000 0.209 0.000 1.572 47 F CB 0.241 39.559 39.000 0.529 0.000 2.759 47 F HN -0.197 nan 8.300 nan 0.000 0.776 48 P HA 0.495 nan 4.420 nan 0.000 0.273 48 P C -1.125 175.963 177.300 -0.353 0.000 1.250 48 P CA -0.230 62.728 63.100 -0.238 0.000 0.793 48 P CB 1.418 33.022 31.700 -0.160 0.000 1.011 49 V N -0.394 119.452 119.914 -0.112 0.000 2.817 49 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 49 V C -0.369 175.718 176.094 -0.012 0.000 1.151 49 V CA -0.760 61.516 62.300 -0.040 0.000 0.929 49 V CB 1.749 33.611 31.823 0.063 0.000 1.030 49 V HN 0.758 nan 8.190 nan 0.000 0.427 50 A N 2.955 125.771 122.820 -0.006 0.000 2.311 50 A HA 0.983 5.303 4.320 -0.000 0.000 0.334 50 A C 0.409 178.005 177.584 0.020 0.000 1.139 50 A CA -0.046 51.994 52.037 0.006 0.000 0.830 50 A CB 1.366 20.365 19.000 -0.002 0.000 1.234 50 A HN 1.750 nan 8.150 nan 0.000 0.483 51 A N 0.130 122.961 122.820 0.020 0.000 2.547 51 A HA 0.292 4.612 4.320 -0.000 0.000 0.233 51 A C 1.070 178.670 177.584 0.027 0.000 1.067 51 A CA 0.851 52.903 52.037 0.025 0.000 0.763 51 A CB -0.254 18.759 19.000 0.021 0.000 1.007 51 A HN 1.329 nan 8.150 nan 0.000 0.506 52 Q N -0.558 119.262 119.800 0.034 0.000 2.155 52 Q HA -0.317 4.023 4.340 -0.000 0.000 0.204 52 Q C 0.005 176.031 176.000 0.043 0.000 0.799 52 Q CA 1.667 57.494 55.803 0.039 0.000 1.413 52 Q CB -1.051 27.706 28.738 0.031 0.000 2.013 52 Q HN 0.978 nan 8.270 nan 0.000 0.583 53 D N -0.030 120.396 120.400 0.043 0.000 2.341 53 D HA 0.090 4.730 4.640 -0.000 0.000 0.233 53 D C 0.181 176.526 176.300 0.075 0.000 1.270 53 D CA 1.288 55.320 54.000 0.052 0.000 0.883 53 D CB 0.411 41.244 40.800 0.055 0.000 1.207 53 D HN 0.307 nan 8.370 nan 0.000 0.471 54 S N 0.137 115.888 115.700 0.085 0.000 2.595 54 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 54 S C -1.593 173.085 174.600 0.130 0.000 1.117 54 S CA -0.907 57.358 58.200 0.107 0.000 0.873 54 S CB 0.881 64.132 63.200 0.086 0.000 1.108 54 S HN 0.345 nan 8.310 nan 0.000 0.477 55 L N 1.847 123.173 121.223 0.171 0.000 2.409 55 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 55 L C -0.372 176.634 176.870 0.227 0.000 0.980 55 L CA -0.427 54.526 54.840 0.187 0.000 0.826 55 L CB 2.544 44.696 42.059 0.155 0.000 1.268 55 L HN 0.733 nan 8.230 nan 0.000 0.407 56 T N 2.791 117.453 114.554 0.180 0.000 2.738 56 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 56 T C -0.307 174.545 174.700 0.253 0.000 0.962 56 T CA -0.240 61.978 62.100 0.196 0.000 0.972 56 T CB 0.516 69.450 68.868 0.110 0.000 0.928 56 T HN 0.199 nan 8.240 nan 0.000 0.474 57 V N 5.361 125.478 119.914 0.338 0.000 2.294 57 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 57 V C 0.480 176.775 176.094 0.336 0.000 1.027 57 V CA -0.714 61.763 62.300 0.294 0.000 0.823 57 V CB 1.007 32.995 31.823 0.275 0.000 1.030 57 V HN 0.822 nan 8.190 nan 0.000 0.457 58 T N 6.425 121.099 114.554 0.199 0.000 2.788 58 T HA 0.587 4.936 4.350 -0.000 0.000 0.296 58 T C 0.021 174.767 174.700 0.077 0.000 1.009 58 T CA -0.211 62.002 62.100 0.188 0.000 0.949 58 T CB 0.705 69.684 68.868 0.185 0.000 0.946 58 T HN 0.303 nan 8.240 nan 0.000 0.453 59 I N 3.219 123.886 120.570 0.162 0.000 2.779 59 I HA 0.587 4.757 4.170 -0.000 0.000 0.285 59 I C 0.702 176.878 176.117 0.098 0.000 1.134 59 I CA 0.311 61.646 61.300 0.058 0.000 1.398 59 I CB 0.449 38.454 38.000 0.008 0.000 1.404 59 I HN 0.793 nan 8.210 nan 0.000 0.587 60 A N 2.890 125.767 122.820 0.095 0.000 2.493 60 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 60 A C -0.076 177.614 177.584 0.177 0.000 1.152 60 A CA 0.246 52.345 52.037 0.102 0.000 0.643 60 A CB 0.904 19.918 19.000 0.022 0.000 1.316 60 A HN 0.817 nan 8.150 nan 0.000 0.469 61 S N -1.926 113.871 115.700 0.162 0.000 2.583 61 S HA 0.329 4.799 4.470 -0.000 0.000 0.264 61 S C 0.571 175.314 174.600 0.239 0.000 1.008 61 S CA 1.325 59.682 58.200 0.261 0.000 1.435 61 S CB -0.713 62.602 63.200 0.192 0.000 1.236 61 S HN 2.292 nan 8.310 nan 0.000 0.669 62 S N 1.443 117.192 115.700 0.083 0.000 3.972 62 S HA 0.638 5.108 4.470 -0.000 0.000 0.190 62 S C -0.256 174.209 174.600 -0.225 0.000 1.204 62 S CA -0.028 58.149 58.200 -0.037 0.000 1.285 62 S CB -0.826 62.403 63.200 0.048 0.000 1.849 62 S HN 0.629 nan 8.310 nan 0.000 0.762 77 R N 0.636 121.170 120.500 0.058 0.000 3.115 77 R HA -0.112 4.228 4.340 -0.000 0.000 0.615 77 R C 0.809 177.157 176.300 0.080 0.000 0.927 77 R CA 0.667 56.800 56.100 0.054 0.000 1.826 77 R CB -1.249 29.073 30.300 0.036 0.000 1.936 77 R HN 0.335 nan 8.270 nan 0.000 0.604 78 S N -1.074 114.675 115.700 0.081 0.000 2.873 78 S HA 0.236 4.706 4.470 -0.000 0.000 0.248 78 S C -0.189 174.546 174.600 0.224 0.000 1.454 78 S CA 0.924 59.199 58.200 0.125 0.000 1.067 78 S CB 0.033 63.292 63.200 0.099 0.000 0.785 78 S HN 0.465 nan 8.310 nan 0.000 0.472 79 W N -0.050 121.245 121.300 -0.009 0.000 3.127 79 W HA 0.632 5.292 4.660 -0.000 0.000 0.330 79 W C -1.357 175.155 176.519 -0.011 0.000 1.187 79 W CA -0.685 56.650 57.345 -0.016 0.000 1.198 79 W CB 0.901 30.351 29.460 -0.018 0.000 1.408 79 W HN 0.506 nan 8.180 nan 0.000 0.529 80 R N 3.833 123.946 120.500 -0.647 0.000 2.774 80 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 80 R C -2.251 173.496 176.300 -0.921 0.000 1.000 80 R CA -1.535 54.289 56.100 -0.460 0.000 0.906 80 R CB 1.593 31.746 30.300 -0.244 0.000 1.227 80 R HN 0.209 nan 8.270 nan 0.000 0.468 81 P HA 0.157 nan 4.420 nan 0.000 0.313 81 P C -1.928 175.082 177.300 -0.483 0.000 1.419 81 P CA -0.088 62.641 63.100 -0.619 0.000 0.842 81 P CB -0.503 31.094 31.700 -0.171 0.000 2.041 82 P HA 0.036 nan 4.420 nan 0.000 0.322 82 P C 0.670 177.881 177.300 -0.148 0.000 1.414 82 P CA 0.342 63.352 63.100 -0.151 0.000 0.876 82 P CB -0.114 31.546 31.700 -0.066 0.000 2.176 83 Q N -1.876 117.868 119.800 -0.093 0.000 2.070 83 Q HA -0.360 3.980 4.340 -0.000 0.000 0.177 83 Q C 1.879 177.832 176.000 -0.078 0.000 2.921 83 Q CA 2.107 57.862 55.803 -0.079 0.000 0.206 83 Q CB -2.279 26.410 28.738 -0.081 0.000 0.258 83 Q HN 0.431 nan 8.270 nan 0.000 0.373 84 A N 0.431 123.191 122.820 -0.099 0.000 1.896 84 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 84 A C 1.473 179.011 177.584 -0.076 0.000 1.206 84 A CA 2.248 54.232 52.037 -0.089 0.000 0.647 84 A CB -1.080 17.853 19.000 -0.111 0.000 0.828 84 A HN 0.695 nan 8.150 nan 0.000 0.455 85 G N -0.357 108.388 108.800 -0.091 0.000 2.924 85 G HA2 0.332 4.292 3.960 -0.000 0.000 0.273 85 G HA3 0.332 4.292 3.960 -0.000 0.000 0.273 85 G C 0.130 175.003 174.900 -0.045 0.000 0.734 85 G CA 0.916 45.976 45.100 -0.066 0.000 2.065 85 G HN 0.767 nan 8.290 nan 0.000 0.580 86 D N -1.185 119.194 120.400 -0.035 0.000 2.107 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.636 86 D C 1.531 177.819 176.300 -0.020 0.000 0.811 86 D CA -0.145 53.840 54.000 -0.025 0.000 1.172 86 D CB -0.043 40.741 40.800 -0.026 0.000 1.419 86 D HN 0.281 nan 8.370 nan 0.000 0.409 87 R N 0.181 120.667 120.500 -0.023 0.000 2.302 87 R HA 0.396 4.736 4.340 -0.000 0.000 0.187 87 R C 1.012 177.301 176.300 -0.018 0.000 0.904 87 R CA 0.949 57.038 56.100 -0.018 0.000 1.105 87 R CB 0.093 30.383 30.300 -0.017 0.000 1.239 87 R HN -0.003 nan 8.270 nan 0.000 0.620 88 S N 2.186 117.869 115.700 -0.028 0.000 2.859 88 S HA 0.164 4.634 4.470 -0.000 0.000 0.245 88 S C 0.099 174.681 174.600 -0.030 0.000 1.008 88 S CA -0.072 58.110 58.200 -0.030 0.000 1.089 88 S CB -0.522 62.653 63.200 -0.040 0.000 0.798 88 S HN 0.129 nan 8.310 nan 0.000 0.477 89 L N 1.934 123.146 121.223 -0.018 0.000 2.546 89 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 89 L C 1.532 178.399 176.870 -0.004 0.000 1.327 89 L CA -0.434 54.401 54.840 -0.009 0.000 1.199 89 L CB -0.796 41.272 42.059 0.016 0.000 1.401 89 L HN 0.335 nan 8.230 nan 0.000 0.440 90 A N 1.248 124.048 122.820 -0.034 0.000 2.325 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.212 90 A C 0.840 178.435 177.584 0.017 0.000 1.222 90 A CA 0.978 52.999 52.037 -0.027 0.000 0.718 90 A CB -0.737 18.215 19.000 -0.079 0.000 0.764 90 A HN 0.730 nan 8.150 nan 0.000 0.503 91 D N -0.243 120.185 120.400 0.047 0.000 2.408 91 D HA 0.208 4.848 4.640 -0.000 0.000 0.243 91 D C -1.217 175.191 176.300 0.179 0.000 1.075 91 D CA -0.576 53.530 54.000 0.176 0.000 0.832 91 D CB 1.153 42.013 40.800 0.100 0.000 1.162 91 D HN 0.110 nan 8.370 nan 0.000 0.515 92 D N 3.154 123.694 120.400 0.234 0.000 2.561 92 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 92 D C -0.226 176.085 176.300 0.017 0.000 1.198 92 D CA -0.099 53.933 54.000 0.053 0.000 0.826 92 D CB -0.305 40.420 40.800 -0.125 0.000 0.992 92 D HN 0.361 nan 8.370 nan 0.000 0.490 93 Y N 0.311 120.622 120.300 0.018 0.000 2.631 93 Y HA 0.269 4.819 4.550 -0.000 0.000 0.328 93 Y C 1.475 177.406 175.900 0.051 0.000 1.118 93 Y CA -1.505 56.615 58.100 0.032 0.000 1.206 93 Y CB 0.680 39.154 38.460 0.024 0.000 1.337 93 Y HN -0.315 nan 8.280 nan 0.000 0.515 94 D N -0.577 119.996 120.400 0.287 0.000 2.234 94 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 94 D C -0.620 175.797 176.300 0.194 0.000 0.962 94 D CA 1.584 55.732 54.000 0.246 0.000 0.855 94 D CB 0.234 41.251 40.800 0.362 0.000 0.951 94 D HN 0.514 nan 8.370 nan 0.000 0.500 95 Y N 0.286 120.561 120.300 -0.041 0.000 2.287 95 Y HA 0.323 4.873 4.550 -0.000 0.000 0.321 95 Y C -1.761 174.024 175.900 -0.190 0.000 1.173 95 Y CA -0.659 57.327 58.100 -0.189 0.000 1.124 95 Y CB 1.179 39.277 38.460 -0.603 0.000 1.201 95 Y HN -0.399 nan 8.280 nan 0.000 0.421 96 V N 7.206 127.042 119.914 -0.129 0.000 2.577 96 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 96 V C -0.274 175.757 176.094 -0.107 0.000 1.042 96 V CA -0.607 61.666 62.300 -0.044 0.000 0.872 96 V CB 1.809 33.610 31.823 -0.036 0.000 0.998 96 V HN 0.854 nan 8.190 nan 0.000 0.423 97 M N 3.373 122.936 119.600 -0.062 0.000 2.811 97 M HA 0.633 5.113 4.480 -0.000 0.000 0.303 97 M C -1.487 174.901 176.300 0.146 0.000 1.227 97 M CA -0.882 54.369 55.300 -0.081 0.000 0.874 97 M CB 2.368 34.704 32.600 -0.440 0.000 1.681 97 M HN 0.719 nan 8.290 nan 0.000 0.500 98 Y N -0.120 120.294 120.300 0.191 0.000 2.361 98 Y HA 0.644 5.194 4.550 -0.000 0.000 0.328 98 Y C -0.814 175.277 175.900 0.319 0.000 1.044 98 Y CA -0.654 57.503 58.100 0.095 0.000 1.085 98 Y CB 1.300 39.626 38.460 -0.224 0.000 1.194 98 Y HN 0.659 nan 8.280 nan 0.000 0.438 99 G N 2.020 110.634 108.800 -0.310 0.000 3.262 99 G HA2 0.662 4.622 3.960 -0.000 0.000 0.229 99 G HA3 0.662 4.622 3.960 -0.000 0.000 0.229 99 G C -1.410 173.049 174.900 -0.734 0.000 1.280 99 G CA -1.010 43.570 45.100 -0.866 0.000 0.951 99 G HN 0.498 nan 8.290 nan 0.000 0.589 100 T N -0.144 114.112 114.554 -0.496 0.000 3.032 100 T HA 0.623 4.973 4.350 -0.000 0.000 0.312 100 T C -0.451 174.237 174.700 -0.020 0.000 1.078 100 T CA 0.010 61.980 62.100 -0.217 0.000 1.028 100 T CB 1.555 70.295 68.868 -0.212 0.000 1.091 100 T HN 0.957 nan 8.240 nan 0.000 0.457 101 A N 2.331 125.149 122.820 -0.003 0.000 2.290 101 A HA 0.677 4.997 4.320 -0.000 0.000 0.310 101 A C -0.075 177.473 177.584 -0.060 0.000 1.202 101 A CA -0.453 51.443 52.037 -0.235 0.000 0.837 101 A CB 0.098 18.881 19.000 -0.362 0.000 1.139 101 A HN 1.095 nan 8.150 nan 0.000 0.509 102 Y N 0.109 120.279 120.300 -0.217 0.000 2.610 102 Y HA 0.440 4.990 4.550 -0.000 0.000 0.254 102 Y C 0.747 176.590 175.900 -0.094 0.000 1.110 102 Y CA -0.163 57.847 58.100 -0.151 0.000 1.238 102 Y CB 0.060 38.411 38.460 -0.183 0.000 1.322 102 Y HN 0.821 nan 8.280 nan 0.000 0.547 103 K N -1.129 119.069 120.400 -0.337 0.000 9.219 103 K HA -0.269 4.051 4.320 -0.000 0.000 0.503 103 K C -0.199 176.445 176.600 0.073 0.000 0.368 103 K CA 1.386 57.603 56.287 -0.116 0.000 1.959 103 K CB -1.779 30.709 32.500 -0.020 0.000 0.691 103 K HN 0.115 nan 8.250 nan 0.000 1.032 104 F N 3.454 123.296 119.950 -0.180 0.000 2.193 104 F HA -0.148 4.379 4.527 -0.000 0.000 0.126 104 F C 0.046 175.868 175.800 0.037 0.000 1.097 104 F CA 1.519 59.470 58.000 -0.082 0.000 0.723 104 F CB -1.481 37.438 39.000 -0.135 0.000 0.565 104 F HN 0.112 nan 8.300 nan 0.000 0.782 105 E N 0.551 120.776 120.200 0.041 0.000 0.798 105 E HA -0.261 4.089 4.350 -0.000 0.000 0.190 105 E C 1.495 178.070 176.600 -0.041 0.000 0.482 105 E CA 0.646 57.017 56.400 -0.050 0.000 0.438 105 E CB -0.915 28.719 29.700 -0.111 0.000 1.041 105 E HN 0.607 nan 8.360 nan 0.000 0.238 106 E N 0.313 120.544 120.200 0.051 0.000 2.515 106 E HA -0.087 4.263 4.350 -0.000 0.000 0.201 106 E C -0.078 176.518 176.600 -0.008 0.000 1.071 106 E CA 0.172 56.618 56.400 0.077 0.000 0.880 106 E CB 0.152 29.969 29.700 0.196 0.000 0.828 106 E HN 0.212 nan 8.360 nan 0.000 0.540 107 V N 1.947 121.837 119.914 -0.039 0.000 5.844 107 V HA -0.272 3.848 4.120 -0.000 0.000 0.140 107 V C 0.207 176.284 176.094 -0.028 0.000 0.731 107 V CA 1.366 63.637 62.300 -0.047 0.000 0.497 107 V CB -1.821 29.958 31.823 -0.074 0.000 0.326 107 V HN 0.265 nan 8.190 nan 0.000 0.368 108 S N 2.161 117.853 115.700 -0.013 0.000 2.689 108 S HA 0.803 5.273 4.470 -0.000 0.000 0.306 108 S C 0.312 174.912 174.600 -0.000 0.000 1.104 108 S CA 0.028 58.227 58.200 -0.001 0.000 0.973 108 S CB 2.403 65.612 63.200 0.014 0.000 1.121 108 S HN 0.622 nan 8.310 nan 0.000 0.523 109 K N 0.545 120.948 120.400 0.004 0.000 1.770 109 K HA -0.228 4.092 4.320 -0.000 0.000 0.116 109 K C -0.314 176.288 176.600 0.003 0.000 1.151 109 K CA 2.572 58.862 56.287 0.006 0.000 0.383 109 K CB -1.179 31.328 32.500 0.012 0.000 0.607 109 K HN 0.880 nan 8.250 nan 0.000 0.907 110 D N -0.380 120.024 120.400 0.007 0.000 2.712 110 D HA 0.179 4.819 4.640 -0.000 0.000 0.300 110 D C -0.730 175.577 176.300 0.011 0.000 1.521 110 D CA -0.097 53.906 54.000 0.006 0.000 0.790 110 D CB 0.208 41.014 40.800 0.009 0.000 1.155 110 D HN -0.028 nan 8.370 nan 0.000 0.456 111 L N 0.706 121.934 121.223 0.009 0.000 2.357 111 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 111 L C 0.341 177.195 176.870 -0.027 0.000 1.080 111 L CA -0.621 54.219 54.840 0.001 0.000 0.803 111 L CB 0.717 42.781 42.059 0.008 0.000 1.174 111 L HN -0.154 nan 8.230 nan 0.000 0.443 112 I N 1.103 121.641 120.570 -0.054 0.000 2.934 112 I HA 0.738 4.908 4.170 -0.000 0.000 0.315 112 I C -0.077 175.981 176.117 -0.098 0.000 0.997 112 I CA -0.134 61.121 61.300 -0.075 0.000 1.184 112 I CB 1.666 39.614 38.000 -0.088 0.000 1.400 112 I HN 0.712 nan 8.210 nan 0.000 0.549 113 A N 3.700 126.451 122.820 -0.115 0.000 2.437 113 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 113 A C -1.505 175.937 177.584 -0.235 0.000 1.038 113 A CA -0.536 51.376 52.037 -0.209 0.000 0.708 113 A CB 1.426 20.301 19.000 -0.209 0.000 1.251 113 A HN 0.519 nan 8.150 nan 0.000 0.409 114 V N 3.531 123.249 119.914 -0.328 0.000 2.581 114 V HA 0.634 4.754 4.120 -0.000 0.000 0.303 114 V C -0.247 175.533 176.094 -0.524 0.000 1.041 114 V CA -0.232 61.863 62.300 -0.342 0.000 0.907 114 V CB 1.525 33.160 31.823 -0.313 0.000 0.994 114 V HN 0.933 nan 8.190 nan 0.000 0.442 115 Y N 4.406 124.320 120.300 -0.644 0.000 2.422 115 Y HA 0.402 4.952 4.550 -0.000 0.000 0.291 115 Y C 0.007 175.459 175.900 -0.746 0.000 1.144 115 Y CA 0.316 57.959 58.100 -0.761 0.000 1.208 115 Y CB -0.052 37.758 38.460 -1.083 0.000 1.195 115 Y HN 0.700 nan 8.280 nan 0.000 0.535 116 Y N -0.022 120.076 120.300 -0.336 0.000 2.552 116 Y HA -0.190 4.360 4.550 -0.000 0.000 0.031 116 Y C 0.109 175.927 175.900 -0.136 0.000 1.743 116 Y CA 0.437 58.388 58.100 -0.248 0.000 1.386 116 Y CB -1.081 37.216 38.460 -0.272 0.000 2.033 116 Y HN 0.039 nan 8.280 nan 0.000 0.261 117 S N 3.846 119.440 115.700 -0.176 0.000 2.677 117 S HA 0.769 5.239 4.470 -0.000 0.000 0.283 117 S C -1.171 173.101 174.600 -0.547 0.000 1.159 117 S CA -0.815 57.258 58.200 -0.211 0.000 1.001 117 S CB 0.569 63.703 63.200 -0.111 0.000 1.032 117 S HN 0.385 nan 8.310 nan 0.000 0.487 118 F N 3.295 123.259 119.950 0.023 0.000 2.293 118 F HA 0.428 4.955 4.527 -0.000 0.000 0.370 118 F C 1.560 177.335 175.800 -0.043 0.000 1.090 118 F CA -0.331 57.648 58.000 -0.034 0.000 1.133 118 F CB 0.950 39.947 39.000 -0.006 0.000 1.360 118 F HN 0.905 nan 8.300 nan 0.000 0.489 119 G N 1.968 110.763 108.800 -0.009 0.000 2.471 119 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.301 119 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.301 119 G C 1.258 176.145 174.900 -0.020 0.000 0.902 119 G CA 0.878 45.962 45.100 -0.026 0.000 1.002 119 G HN 1.586 nan 8.290 nan 0.000 0.509 120 G N -1.990 106.793 108.800 -0.030 0.000 2.195 120 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 120 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 120 G C 0.461 175.381 174.900 0.032 0.000 0.984 120 G CA 0.226 45.312 45.100 -0.024 0.000 0.633 120 G HN 1.063 nan 8.290 nan 0.000 0.525 121 L N 1.245 122.526 121.223 0.097 0.000 2.313 121 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 121 L C 0.713 177.735 176.870 0.254 0.000 1.092 121 L CA -0.065 54.867 54.840 0.153 0.000 0.831 121 L CB 0.866 43.042 42.059 0.196 0.000 1.159 121 L HN 0.125 nan 8.230 nan 0.000 0.442 122 L N 4.345 125.699 121.223 0.218 0.000 2.334 122 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 122 L C -0.089 176.939 176.870 0.264 0.000 1.020 122 L CA -0.312 54.684 54.840 0.260 0.000 0.812 122 L CB 2.141 44.340 42.059 0.232 0.000 1.264 122 L HN 0.604 nan 8.230 nan 0.000 0.439 123 M N 1.992 121.762 119.600 0.283 0.000 2.658 123 M HA 0.573 5.053 4.480 -0.000 0.000 0.295 123 M C -1.495 174.831 176.300 0.044 0.000 1.248 123 M CA -0.654 54.759 55.300 0.189 0.000 0.843 123 M CB 2.946 35.740 32.600 0.324 0.000 1.749 123 M HN 0.614 nan 8.290 nan 0.000 0.464 124 R N 2.948 123.393 120.500 -0.091 0.000 2.535 124 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 124 R C -2.448 173.693 176.300 -0.267 0.000 1.090 124 R CA -0.535 55.357 56.100 -0.346 0.000 0.930 124 R CB 1.847 31.875 30.300 -0.453 0.000 1.223 124 R HN 0.794 nan 8.270 nan 0.000 0.441 125 L N 3.555 124.607 121.223 -0.285 0.000 2.298 125 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 125 L C 0.098 176.843 176.870 -0.208 0.000 1.013 125 L CA -0.452 54.255 54.840 -0.220 0.000 0.824 125 L CB 1.773 43.673 42.059 -0.266 0.000 1.221 125 L HN 0.677 nan 8.230 nan 0.000 0.418 126 E N 1.511 121.636 120.200 -0.125 0.000 2.342 126 E HA 0.618 4.968 4.350 -0.000 0.000 0.257 126 E C 0.239 176.800 176.600 -0.066 0.000 1.150 126 E CA 0.600 56.944 56.400 -0.095 0.000 0.926 126 E CB 1.370 31.049 29.700 -0.036 0.000 1.074 126 E HN 0.719 nan 8.360 nan 0.000 0.449 127 G N 0.737 109.499 108.800 -0.063 0.000 2.492 127 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.065 127 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.065 127 G C -0.148 174.747 174.900 -0.008 0.000 0.956 127 G CA 0.466 45.544 45.100 -0.036 0.000 1.223 127 G HN 0.533 nan 8.290 nan 0.000 0.511 128 N N -2.256 116.389 118.700 -0.092 0.000 2.035 128 N HA 0.027 4.767 4.740 -0.000 0.000 0.290 128 N C 1.194 176.680 175.510 -0.040 0.000 1.221 128 N CA 0.903 53.928 53.050 -0.042 0.000 0.736 128 N CB -0.382 38.159 38.487 0.090 0.000 1.648 128 N HN 0.505 nan 8.380 nan 0.000 0.648 129 Y N 0.565 120.908 120.300 0.072 0.000 2.529 129 Y HA 0.398 4.948 4.550 -0.000 0.000 0.290 129 Y C 0.612 176.556 175.900 0.073 0.000 1.177 129 Y CA 0.122 58.259 58.100 0.061 0.000 1.305 129 Y CB 0.020 38.514 38.460 0.056 0.000 1.047 129 Y HN -0.037 nan 8.280 nan 0.000 0.522 130 R N 0.364 120.845 120.500 -0.031 0.000 2.776 130 R HA 0.270 4.610 4.340 -0.000 0.000 0.391 130 R C -0.303 175.996 176.300 -0.001 0.000 1.116 130 R CA -0.780 55.344 56.100 0.040 0.000 1.056 130 R CB -2.044 28.322 30.300 0.109 0.000 1.369 130 R HN 0.413 nan 8.270 nan 0.000 0.590 131 N N 0.521 119.218 118.700 -0.006 0.000 2.058 131 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 131 N C 0.330 175.847 175.510 0.011 0.000 1.037 131 N CA 0.755 53.800 53.050 -0.009 0.000 0.848 131 N CB -0.027 38.454 38.487 -0.009 0.000 1.021 131 N HN 0.185 nan 8.380 nan 0.000 0.422 132 L N 1.575 122.815 121.223 0.028 0.000 2.511 132 L HA 0.118 4.458 4.340 -0.000 0.000 0.239 132 L C 0.572 177.476 176.870 0.057 0.000 1.400 132 L CA -0.004 54.859 54.840 0.039 0.000 1.226 132 L CB -0.484 41.598 42.059 0.039 0.000 1.475 132 L HN 0.287 nan 8.230 nan 0.000 0.428 133 N N -0.639 118.095 118.700 0.057 0.000 2.143 133 N HA 0.002 4.742 4.740 -0.000 0.000 0.294 133 N C 0.213 175.776 175.510 0.087 0.000 0.929 133 N CA 0.049 53.148 53.050 0.081 0.000 0.723 133 N CB 0.580 39.134 38.487 0.111 0.000 1.981 133 N HN 0.089 nan 8.380 nan 0.000 0.854 134 N N 1.877 120.618 118.700 0.068 0.000 2.500 134 N HA 0.298 5.038 4.740 -0.000 0.000 0.236 134 N C -0.755 174.801 175.510 0.077 0.000 1.022 134 N CA -0.216 52.888 53.050 0.091 0.000 0.935 134 N CB 0.344 38.870 38.487 0.065 0.000 1.147 134 N HN 0.224 nan 8.380 nan 0.000 0.512 135 L N 2.117 123.401 121.223 0.102 0.000 3.505 135 L HA -0.256 4.084 4.340 -0.000 0.000 0.392 135 L C 1.561 178.459 176.870 0.047 0.000 1.042 135 L CA 0.205 55.098 54.840 0.089 0.000 0.788 135 L CB 0.061 42.194 42.059 0.123 0.000 1.235 135 L HN 0.319 nan 8.230 nan 0.000 0.694 136 K N 1.378 121.791 120.400 0.022 0.000 2.588 136 K HA -0.172 4.148 4.320 -0.000 0.000 0.197 136 K C 0.212 176.815 176.600 0.006 0.000 1.047 136 K CA 1.253 57.542 56.287 0.004 0.000 0.927 136 K CB -0.177 32.328 32.500 0.009 0.000 0.770 136 K HN 0.625 nan 8.250 nan 0.000 0.497 137 Q N -2.577 117.236 119.800 0.021 0.000 2.707 137 Q HA 0.202 4.542 4.340 -0.000 0.000 0.307 137 Q C 0.055 176.092 176.000 0.061 0.000 0.934 137 Q CA -0.741 55.085 55.803 0.038 0.000 0.753 137 Q CB 1.573 30.343 28.738 0.054 0.000 1.478 137 Q HN 0.055 nan 8.270 nan 0.000 0.458 138 E N 0.459 120.685 120.200 0.044 0.000 2.797 138 E HA 0.072 4.422 4.350 -0.000 0.000 0.315 138 E C -0.639 175.973 176.600 0.019 0.000 0.666 138 E CA 0.107 56.506 56.400 -0.001 0.000 1.587 138 E CB -0.002 29.673 29.700 -0.041 0.000 1.775 138 E HN 0.717 nan 8.360 nan 0.000 0.522 139 N N 1.246 119.977 118.700 0.052 0.000 3.054 139 N HA -0.188 4.552 4.740 -0.000 0.000 0.305 139 N C -1.111 174.485 175.510 0.143 0.000 1.084 139 N CA 0.666 53.838 53.050 0.202 0.000 0.842 139 N CB -0.645 37.978 38.487 0.226 0.000 0.953 139 N HN 0.344 nan 8.380 nan 0.000 0.625 140 A N 2.458 125.264 122.820 -0.023 0.000 2.457 140 A HA 0.475 4.795 4.320 -0.000 0.000 0.283 140 A C -0.708 176.917 177.584 0.069 0.000 1.166 140 A CA -0.681 51.383 52.037 0.046 0.000 0.740 140 A CB 0.712 19.726 19.000 0.024 0.000 1.181 140 A HN 0.323 nan 8.150 nan 0.000 0.446 141 Y N 0.913 121.331 120.300 0.197 0.000 2.314 141 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 141 Y C 0.206 176.112 175.900 0.009 0.000 1.266 141 Y CA -0.262 57.947 58.100 0.182 0.000 1.391 141 Y CB 1.041 39.571 38.460 0.118 0.000 1.306 141 Y HN 0.633 nan 8.280 nan 0.000 0.558 142 L N 2.901 124.179 121.223 0.093 0.000 2.431 142 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 142 L C -1.891 174.877 176.870 -0.170 0.000 0.978 142 L CA -0.485 54.266 54.840 -0.148 0.000 0.822 142 L CB 1.578 43.385 42.059 -0.420 0.000 1.310 142 L HN 0.588 nan 8.230 nan 0.000 0.409 143 L N 5.508 126.590 121.223 -0.235 0.000 2.472 143 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 143 L C -1.384 175.338 176.870 -0.246 0.000 0.963 143 L CA -0.302 54.306 54.840 -0.388 0.000 0.829 143 L CB 2.337 43.827 42.059 -0.948 0.000 1.348 143 L HN 0.513 nan 8.230 nan 0.000 0.408 144 I N 2.220 122.763 120.570 -0.046 0.000 2.644 144 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 144 I C -0.888 175.390 176.117 0.269 0.000 1.180 144 I CA -0.208 61.102 61.300 0.018 0.000 1.040 144 I CB 2.167 39.891 38.000 -0.460 0.000 1.255 144 I HN 0.570 nan 8.210 nan 0.000 0.422 145 R N 4.526 125.190 120.500 0.274 0.000 2.807 145 R HA 0.873 5.213 4.340 -0.000 0.000 0.276 145 R C -0.656 175.742 176.300 0.162 0.000 0.979 145 R CA -1.054 55.145 56.100 0.165 0.000 0.928 145 R CB 1.845 32.150 30.300 0.008 0.000 1.191 145 R HN 0.423 nan 8.270 nan 0.000 0.471 146 R N 0.000 120.630 120.500 0.217 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.241 56.100 0.235 0.000 0.921 146 R CB 0.000 30.466 30.300 0.277 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535