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 1twc_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 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.221 58.200 0.036 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 N N 0.308 119.034 118.700 0.043 0.000 3.449 3 N HA 0.664 5.404 4.740 -0.000 0.000 0.312 3 N C -1.285 174.257 175.510 0.053 0.000 1.582 3 N CA -0.260 52.820 53.050 0.051 0.000 0.850 3 N CB 1.957 40.482 38.487 0.065 0.000 1.822 3 N HN 0.860 nan 8.380 nan 0.000 0.577 4 T N -1.330 113.265 114.554 0.068 0.000 2.831 4 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 4 T C -0.329 174.438 174.700 0.111 0.000 1.070 4 T CA -0.421 61.730 62.100 0.084 0.000 1.010 4 T CB 1.035 69.954 68.868 0.086 0.000 1.264 4 T HN 0.456 nan 8.240 nan 0.000 0.532 5 L N -0.455 120.857 121.223 0.148 0.000 4.368 5 L HA 0.623 4.963 4.340 -0.000 0.000 0.430 5 L C -0.340 176.701 176.870 0.285 0.000 1.098 5 L CA -0.777 54.171 54.840 0.180 0.000 1.557 5 L CB 0.103 42.260 42.059 0.163 0.000 1.638 5 L HN 0.637 nan 8.230 nan 0.000 0.622 6 F N 0.771 120.778 119.950 0.094 0.000 2.713 6 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 6 F C -2.340 173.536 175.800 0.128 0.000 1.141 6 F CA -0.458 57.615 58.000 0.121 0.000 0.939 6 F CB 1.977 41.043 39.000 0.111 0.000 1.325 6 F HN -0.022 nan 8.300 nan 0.000 0.453 7 D N 3.160 123.341 120.400 -0.364 0.000 2.746 7 D HA 0.292 4.932 4.640 -0.000 0.000 0.211 7 D C -2.378 173.637 176.300 -0.475 0.000 1.242 7 D CA -0.061 53.878 54.000 -0.102 0.000 0.790 7 D CB 2.044 42.848 40.800 0.007 0.000 1.744 7 D HN 0.833 nan 8.370 nan 0.000 0.520 8 D N 1.761 122.105 120.400 -0.093 0.000 2.992 8 D HA 0.449 5.089 4.640 -0.000 0.000 0.349 8 D C -1.390 174.933 176.300 0.039 0.000 1.393 8 D CA -0.320 53.587 54.000 -0.155 0.000 0.887 8 D CB 1.228 41.821 40.800 -0.344 0.000 1.447 8 D HN 0.298 nan 8.370 nan 0.000 0.524 9 I N 0.976 121.448 120.570 -0.164 0.000 2.571 9 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 9 I C -0.960 175.017 176.117 -0.233 0.000 1.115 9 I CA -0.354 60.932 61.300 -0.025 0.000 1.045 9 I CB 1.571 39.572 38.000 0.002 0.000 1.238 9 I HN 0.191 nan 8.210 nan 0.000 0.424 10 F N 3.070 123.063 119.950 0.071 0.000 2.563 10 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 10 F C 0.108 175.939 175.800 0.052 0.000 1.076 10 F CA -0.838 57.203 58.000 0.068 0.000 0.921 10 F CB 1.976 41.020 39.000 0.072 0.000 1.209 10 F HN 0.346 nan 8.300 nan 0.000 0.462 11 Q N 1.446 121.396 119.800 0.249 0.000 2.307 11 Q HA 0.599 4.939 4.340 -0.000 0.000 0.262 11 Q C -1.600 174.491 176.000 0.153 0.000 0.961 11 Q CA -0.536 55.356 55.803 0.148 0.000 0.882 11 Q CB 1.781 30.576 28.738 0.095 0.000 1.264 11 Q HN 0.527 nan 8.270 nan 0.000 0.446 12 V N 4.431 124.412 119.914 0.112 0.000 2.389 12 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 12 V C 0.612 176.743 176.094 0.063 0.000 1.049 12 V CA 0.303 62.653 62.300 0.085 0.000 0.932 12 V CB 0.869 32.732 31.823 0.066 0.000 1.011 12 V HN 1.045 nan 8.190 nan 0.000 0.475 13 S N 3.595 119.332 115.700 0.061 0.000 2.414 13 S HA 0.104 4.574 4.470 -0.000 0.000 0.227 13 S C 0.481 175.104 174.600 0.038 0.000 1.022 13 S CA 0.274 58.503 58.200 0.048 0.000 0.958 13 S CB 0.199 63.428 63.200 0.049 0.000 0.797 13 S HN 0.821 nan 8.310 nan 0.000 0.493 14 E N -0.311 119.911 120.200 0.037 0.000 2.451 14 E HA 0.410 4.760 4.350 -0.000 0.000 0.295 14 E C -2.134 174.484 176.600 0.031 0.000 0.966 14 E CA -0.266 56.153 56.400 0.032 0.000 0.808 14 E CB 2.529 32.248 29.700 0.031 0.000 1.242 14 E HN -0.068 nan 8.360 nan 0.000 0.412 15 V N 3.145 123.076 119.914 0.029 0.000 2.380 15 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 15 V C -1.020 175.094 176.094 0.033 0.000 1.015 15 V CA -0.634 61.685 62.300 0.031 0.000 0.834 15 V CB 1.603 33.444 31.823 0.029 0.000 1.009 15 V HN 0.586 nan 8.190 nan 0.000 0.428 16 D N 7.491 127.915 120.400 0.040 0.000 2.317 16 D HA 0.425 5.065 4.640 -0.000 0.000 0.234 16 D C -1.638 174.699 176.300 0.063 0.000 1.112 16 D CA -1.876 52.150 54.000 0.043 0.000 0.840 16 D CB 2.271 43.098 40.800 0.044 0.000 1.078 16 D HN 0.257 nan 8.370 nan 0.000 0.486 17 P HA 0.180 nan 4.420 nan 0.000 0.262 17 P C 0.566 177.911 177.300 0.075 0.000 1.304 17 P CA -0.323 62.830 63.100 0.088 0.000 0.859 17 P CB 0.166 31.906 31.700 0.066 0.000 1.310 18 G N 1.961 110.768 108.800 0.012 0.000 2.147 18 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.269 18 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.269 18 G C 0.673 175.431 174.900 -0.236 0.000 0.912 18 G CA -0.009 45.042 45.100 -0.082 0.000 1.057 18 G HN 0.058 nan 8.290 nan 0.000 0.364 19 R N 0.573 120.965 120.500 -0.180 0.000 2.707 19 R HA -0.194 4.146 4.340 -0.000 0.000 0.241 19 R C 0.632 176.810 176.300 -0.203 0.000 0.746 19 R CA 1.790 57.729 56.100 -0.268 0.000 1.713 19 R CB -1.975 28.111 30.300 -0.356 0.000 1.214 19 R HN 0.685 nan 8.270 nan 0.000 0.559 20 Y N 1.539 121.848 120.300 0.015 0.000 2.299 20 Y HA 0.270 4.820 4.550 -0.000 0.000 0.335 20 Y C 1.865 177.776 175.900 0.017 0.000 1.287 20 Y CA -0.201 57.910 58.100 0.017 0.000 1.424 20 Y CB 0.388 38.861 38.460 0.023 0.000 1.326 20 Y HN 0.009 nan 8.280 nan 0.000 0.567 21 N N 0.201 119.011 118.700 0.184 0.000 2.397 21 N HA 0.026 4.765 4.740 -0.000 0.000 0.190 21 N C 0.656 176.215 175.510 0.081 0.000 1.099 21 N CA 0.294 53.406 53.050 0.103 0.000 0.876 21 N CB 0.324 38.854 38.487 0.072 0.000 1.143 21 N HN 0.588 nan 8.380 nan 0.000 0.468 22 K N 0.737 121.179 120.400 0.070 0.000 2.356 22 K HA 0.233 4.553 4.320 -0.000 0.000 0.195 22 K C 0.182 176.812 176.600 0.050 0.000 1.037 22 K CA 0.372 56.686 56.287 0.046 0.000 1.014 22 K CB 1.191 33.704 32.500 0.021 0.000 0.815 22 K HN -0.126 nan 8.250 nan 0.000 0.507 23 V N 1.179 121.125 119.914 0.054 0.000 2.789 23 V HA 0.295 4.415 4.120 -0.000 0.000 0.311 23 V C -0.641 175.519 176.094 0.109 0.000 1.073 23 V CA -0.931 61.393 62.300 0.039 0.000 0.921 23 V CB 1.959 33.732 31.823 -0.083 0.000 1.009 23 V HN 0.181 nan 8.190 nan 0.000 0.426 24 C N 2.879 122.241 119.300 0.103 0.000 3.080 24 C HA 0.679 5.139 4.460 -0.000 0.000 0.307 24 C C -0.126 174.921 174.990 0.094 0.000 1.311 24 C CA -1.052 58.034 59.018 0.114 0.000 1.533 24 C CB 2.237 30.028 27.740 0.086 0.000 1.970 24 C HN 0.943 nan 8.230 nan 0.000 0.467 25 R N 1.223 121.776 120.500 0.089 0.000 2.275 25 R HA 0.600 4.940 4.340 -0.000 0.000 0.326 25 R C -1.133 175.193 176.300 0.043 0.000 0.973 25 R CA -0.317 55.824 56.100 0.068 0.000 0.854 25 R CB 0.300 30.649 30.300 0.082 0.000 1.156 25 R HN 0.728 nan 8.270 nan 0.000 0.487 26 I N 3.512 124.095 120.570 0.022 0.000 2.587 26 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 26 I C 0.381 176.500 176.117 0.004 0.000 1.134 26 I CA 0.486 61.791 61.300 0.009 0.000 1.410 26 I CB 0.840 38.828 38.000 -0.021 0.000 1.392 26 I HN 0.499 nan 8.210 nan 0.000 0.545 27 E N 6.050 126.261 120.200 0.019 0.000 1.932 27 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 27 E C -0.355 176.271 176.600 0.043 0.000 1.159 27 E CA -0.303 56.111 56.400 0.024 0.000 0.905 27 E CB 0.571 30.289 29.700 0.029 0.000 1.059 27 E HN 0.666 nan 8.360 nan 0.000 0.400 28 A N 2.785 125.632 122.820 0.045 0.000 2.312 28 A HA 0.801 5.121 4.320 -0.000 0.000 0.328 28 A C -0.394 177.326 177.584 0.227 0.000 1.158 28 A CA -0.410 51.699 52.037 0.120 0.000 0.821 28 A CB 1.322 20.356 19.000 0.057 0.000 1.170 28 A HN 0.604 nan 8.150 nan 0.000 0.490 29 A N 0.560 123.548 122.820 0.280 0.000 2.322 29 A HA 0.735 5.055 4.320 -0.000 0.000 0.327 29 A C 0.261 177.986 177.584 0.235 0.000 1.134 29 A CA -0.351 51.840 52.037 0.256 0.000 0.831 29 A CB 0.990 20.068 19.000 0.130 0.000 1.288 29 A HN 1.181 nan 8.150 nan 0.000 0.472 30 S N 0.513 116.213 115.700 0.001 0.000 2.489 30 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 30 S C 0.387 174.912 174.600 -0.126 0.000 1.230 30 S CA -0.028 57.993 58.200 -0.299 0.000 1.053 30 S CB -0.190 62.831 63.200 -0.298 0.000 0.955 30 S HN 1.016 nan 8.310 nan 0.000 0.488 31 T N 3.508 117.983 114.554 -0.132 0.000 2.743 31 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 31 T C 0.576 175.212 174.700 -0.105 0.000 0.908 31 T CA -0.151 61.901 62.100 -0.080 0.000 1.092 31 T CB -0.030 68.805 68.868 -0.055 0.000 0.882 31 T HN 0.783 nan 8.240 nan 0.000 0.531 32 T N 1.801 116.306 114.554 -0.081 0.000 2.655 32 T HA -0.133 4.217 4.350 -0.000 0.000 0.118 32 T C -0.750 173.915 174.700 -0.058 0.000 2.912 32 T CA -0.737 61.309 62.100 -0.090 0.000 1.040 32 T CB -0.921 67.866 68.868 -0.135 0.000 2.594 32 T HN 0.616 nan 8.240 nan 0.000 0.233 33 Q N 2.145 121.919 119.800 -0.043 0.000 2.296 33 Q HA 0.428 4.768 4.340 -0.000 0.000 0.262 33 Q C 0.360 176.379 176.000 0.031 0.000 0.981 33 Q CA 0.060 55.866 55.803 0.005 0.000 0.905 33 Q CB 0.806 29.584 28.738 0.067 0.000 1.186 33 Q HN 0.464 nan 8.270 nan 0.000 0.399 34 D N 1.791 122.208 120.400 0.028 0.000 2.311 34 D HA -0.183 4.457 4.640 -0.000 0.000 0.212 34 D C 0.862 177.194 176.300 0.054 0.000 0.972 34 D CA 1.307 55.328 54.000 0.033 0.000 0.887 34 D CB 0.480 41.296 40.800 0.025 0.000 0.915 34 D HN 0.626 nan 8.370 nan 0.000 0.497 35 Q N -0.931 118.916 119.800 0.079 0.000 2.388 35 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 35 Q C 1.163 177.231 176.000 0.114 0.000 0.946 35 Q CA 0.071 55.930 55.803 0.093 0.000 0.880 35 Q CB -0.273 28.529 28.738 0.107 0.000 0.997 35 Q HN 0.241 nan 8.270 nan 0.000 0.552 36 C N 2.715 122.115 119.300 0.167 0.000 2.657 36 C HA 0.382 4.842 4.460 -0.000 0.000 0.404 36 C C -0.081 175.044 174.990 0.225 0.000 1.369 36 C CA -0.379 58.761 59.018 0.203 0.000 1.665 36 C CB -1.065 26.867 27.740 0.321 0.000 2.453 36 C HN 0.268 nan 8.230 nan 0.000 0.599 37 K N 3.372 123.897 120.400 0.208 0.000 2.281 37 K HA 0.812 5.132 4.320 -0.000 0.000 0.242 37 K C -1.283 175.399 176.600 0.138 0.000 0.971 37 K CA -0.727 55.688 56.287 0.213 0.000 0.834 37 K CB 1.491 34.051 32.500 0.100 0.000 1.181 37 K HN 0.616 nan 8.250 nan 0.000 0.435 38 L N 1.365 122.620 121.223 0.053 0.000 2.404 38 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 38 L C -1.330 175.475 176.870 -0.108 0.000 0.980 38 L CA 0.038 54.778 54.840 -0.167 0.000 0.836 38 L CB 2.010 43.777 42.059 -0.488 0.000 1.238 38 L HN 0.551 nan 8.230 nan 0.000 0.408 39 T N 5.777 120.271 114.554 -0.100 0.000 2.791 39 T HA 0.744 5.094 4.350 -0.000 0.000 0.288 39 T C -1.116 173.558 174.700 -0.042 0.000 0.999 39 T CA -0.268 61.801 62.100 -0.051 0.000 0.952 39 T CB 0.967 69.821 68.868 -0.024 0.000 0.938 39 T HN 0.479 nan 8.240 nan 0.000 0.444 40 L N 2.433 123.636 121.223 -0.033 0.000 2.545 40 L HA 0.585 4.925 4.340 -0.000 0.000 0.258 40 L C -1.842 175.028 176.870 0.000 0.000 0.942 40 L CA -0.521 54.307 54.840 -0.020 0.000 0.855 40 L CB 2.187 44.191 42.059 -0.092 0.000 1.374 40 L HN 0.330 nan 8.230 nan 0.000 0.411 41 D N 4.826 125.255 120.400 0.048 0.000 2.280 41 D HA 0.543 5.183 4.640 -0.000 0.000 0.243 41 D C -0.720 175.615 176.300 0.057 0.000 1.129 41 D CA 0.487 54.529 54.000 0.070 0.000 0.848 41 D CB 1.837 42.701 40.800 0.107 0.000 1.107 41 D HN 0.524 nan 8.370 nan 0.000 0.471 42 I N 2.264 122.875 120.570 0.070 0.000 2.619 42 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 42 I C -0.019 176.206 176.117 0.181 0.000 1.100 42 I CA -0.839 60.536 61.300 0.124 0.000 1.043 42 I CB 2.266 40.282 38.000 0.026 0.000 1.239 42 I HN 0.094 nan 8.210 nan 0.000 0.420 43 N N 5.471 124.333 118.700 0.270 0.000 2.400 43 N HA 0.010 4.750 4.740 -0.000 0.000 0.278 43 N C 0.513 176.166 175.510 0.238 0.000 1.247 43 N CA 0.425 53.592 53.050 0.195 0.000 0.970 43 N CB 0.987 39.539 38.487 0.108 0.000 1.312 43 N HN 0.429 nan 8.380 nan 0.000 0.488 44 V N 3.091 123.099 119.914 0.157 0.000 3.444 44 V HA -0.030 4.090 4.120 -0.000 0.000 0.271 44 V C 1.821 177.963 176.094 0.079 0.000 1.188 44 V CA 1.034 63.408 62.300 0.124 0.000 1.168 44 V CB -0.467 31.403 31.823 0.078 0.000 0.810 44 V HN 0.652 nan 8.190 nan 0.000 0.500 45 E N -0.767 119.485 120.200 0.087 0.000 2.290 45 E HA 0.122 4.472 4.350 -0.000 0.000 0.199 45 E C 1.901 178.536 176.600 0.059 0.000 0.912 45 E CA -0.015 56.416 56.400 0.052 0.000 0.924 45 E CB 0.302 30.027 29.700 0.042 0.000 0.901 45 E HN 0.422 nan 8.360 nan 0.000 0.487 46 L N 0.448 121.724 121.223 0.088 0.000 2.622 46 L HA 0.026 4.366 4.340 -0.000 0.000 0.233 46 L C -0.004 177.011 176.870 0.242 0.000 1.156 46 L CA 0.687 55.590 54.840 0.104 0.000 0.866 46 L CB 0.153 42.241 42.059 0.049 0.000 0.980 46 L HN 0.098 nan 8.230 nan 0.000 0.448 47 F N 0.210 120.238 119.950 0.131 0.000 3.721 47 F HA 0.260 4.787 4.527 -0.000 0.000 0.452 47 F C -2.751 173.133 175.800 0.140 0.000 0.872 47 F CA -1.469 56.657 58.000 0.211 0.000 1.572 47 F CB 0.334 39.663 39.000 0.549 0.000 2.759 47 F HN -0.199 nan 8.300 nan 0.000 0.776 48 P HA 0.574 nan 4.420 nan 0.000 0.274 48 P C -1.152 175.887 177.300 -0.434 0.000 1.256 48 P CA -0.291 62.640 63.100 -0.282 0.000 0.795 48 P CB 1.663 33.257 31.700 -0.177 0.000 1.038 49 V N -0.554 119.259 119.914 -0.170 0.000 2.924 49 V HA 0.656 4.776 4.120 -0.000 0.000 0.300 49 V C -0.452 175.621 176.094 -0.036 0.000 1.227 49 V CA -0.750 61.496 62.300 -0.091 0.000 0.954 49 V CB 1.744 33.571 31.823 0.007 0.000 1.055 49 V HN 0.792 nan 8.190 nan 0.000 0.429 50 A N 2.615 125.421 122.820 -0.023 0.000 2.350 50 A HA 1.009 5.329 4.320 -0.000 0.000 0.318 50 A C 0.271 177.863 177.584 0.013 0.000 1.132 50 A CA -0.156 51.878 52.037 -0.005 0.000 0.811 50 A CB 1.529 20.522 19.000 -0.011 0.000 1.313 50 A HN 1.853 nan 8.150 nan 0.000 0.454 51 A N 0.052 122.881 122.820 0.015 0.000 2.547 51 A HA 0.285 4.605 4.320 -0.000 0.000 0.233 51 A C 1.075 178.674 177.584 0.025 0.000 1.067 51 A CA 0.932 52.983 52.037 0.022 0.000 0.763 51 A CB -0.286 18.726 19.000 0.019 0.000 1.007 51 A HN 1.350 nan 8.150 nan 0.000 0.506 52 Q N -0.564 119.255 119.800 0.032 0.000 2.155 52 Q HA -0.326 4.014 4.340 -0.000 0.000 0.204 52 Q C 0.128 176.154 176.000 0.042 0.000 0.799 52 Q CA 1.708 57.534 55.803 0.038 0.000 1.413 52 Q CB -1.026 27.730 28.738 0.030 0.000 2.013 52 Q HN 0.984 nan 8.270 nan 0.000 0.583 53 D N -0.163 120.260 120.400 0.039 0.000 2.303 53 D HA 0.073 4.713 4.640 -0.000 0.000 0.233 53 D C 0.160 176.503 176.300 0.072 0.000 1.313 53 D CA 1.314 55.342 54.000 0.047 0.000 0.883 53 D CB 0.356 41.183 40.800 0.045 0.000 1.220 53 D HN 0.277 nan 8.370 nan 0.000 0.490 54 S N -0.323 115.428 115.700 0.084 0.000 2.588 54 S HA 0.685 5.155 4.470 -0.000 0.000 0.275 54 S C -1.664 173.017 174.600 0.136 0.000 1.130 54 S CA -0.890 57.375 58.200 0.109 0.000 0.855 54 S CB 0.814 64.065 63.200 0.086 0.000 1.116 54 S HN 0.349 nan 8.310 nan 0.000 0.472 55 L N 2.193 123.523 121.223 0.177 0.000 2.439 55 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 55 L C -0.460 176.556 176.870 0.245 0.000 0.972 55 L CA -0.389 54.569 54.840 0.196 0.000 0.836 55 L CB 2.497 44.653 42.059 0.162 0.000 1.255 55 L HN 0.726 nan 8.230 nan 0.000 0.404 56 T N 2.987 117.660 114.554 0.198 0.000 2.738 56 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 56 T C -0.312 174.540 174.700 0.253 0.000 0.962 56 T CA -0.228 62.005 62.100 0.223 0.000 0.972 56 T CB 0.555 69.516 68.868 0.154 0.000 0.928 56 T HN 0.178 nan 8.240 nan 0.000 0.474 57 V N 5.339 125.445 119.914 0.321 0.000 2.311 57 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 57 V C 0.426 176.698 176.094 0.296 0.000 1.022 57 V CA -0.696 61.747 62.300 0.238 0.000 0.830 57 V CB 1.148 33.081 31.823 0.182 0.000 1.012 57 V HN 0.823 nan 8.190 nan 0.000 0.452 58 T N 6.495 121.126 114.554 0.127 0.000 2.809 58 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 58 T C 0.094 174.821 174.700 0.045 0.000 1.015 58 T CA -0.161 62.030 62.100 0.152 0.000 0.954 58 T CB 0.703 69.654 68.868 0.139 0.000 0.950 58 T HN 0.368 nan 8.240 nan 0.000 0.450 59 I N 2.951 123.596 120.570 0.126 0.000 2.696 59 I HA 0.564 4.734 4.170 -0.000 0.000 0.284 59 I C 0.687 176.855 176.117 0.085 0.000 1.129 59 I CA 0.074 61.392 61.300 0.031 0.000 1.410 59 I CB 0.689 38.687 38.000 -0.004 0.000 1.399 59 I HN 0.722 nan 8.210 nan 0.000 0.579 60 A N 3.313 126.183 122.820 0.082 0.000 2.493 60 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 60 A C -0.102 177.580 177.584 0.163 0.000 1.152 60 A CA 0.190 52.283 52.037 0.094 0.000 0.643 60 A CB 1.251 20.264 19.000 0.022 0.000 1.316 60 A HN 0.698 nan 8.150 nan 0.000 0.469 61 S N -1.898 113.882 115.700 0.133 0.000 2.648 61 S HA 0.312 4.782 4.470 -0.000 0.000 0.270 61 S C 0.642 175.364 174.600 0.204 0.000 1.034 61 S CA 1.286 59.628 58.200 0.236 0.000 1.376 61 S CB -0.666 62.646 63.200 0.186 0.000 1.227 61 S HN 2.234 nan 8.310 nan 0.000 0.676 62 S N 1.566 117.288 115.700 0.037 0.000 3.896 62 S HA 0.638 5.108 4.470 -0.000 0.000 0.190 62 S C -0.151 174.269 174.600 -0.301 0.000 1.171 62 S CA -0.040 58.090 58.200 -0.117 0.000 1.368 62 S CB -0.838 62.356 63.200 -0.009 0.000 1.688 62 S HN 0.464 nan 8.310 nan 0.000 0.791 77 R N 0.754 121.290 120.500 0.060 0.000 1.466 77 R HA -0.105 4.235 4.340 -0.000 0.000 0.485 77 R C 0.731 177.081 176.300 0.083 0.000 1.341 77 R CA 0.647 56.781 56.100 0.056 0.000 1.448 77 R CB -1.265 29.057 30.300 0.036 0.000 3.640 77 R HN 0.308 nan 8.270 nan 0.000 0.528 78 S N -0.949 114.802 115.700 0.084 0.000 2.873 78 S HA 0.227 4.697 4.470 -0.000 0.000 0.248 78 S C -0.172 174.562 174.600 0.223 0.000 1.454 78 S CA 0.956 59.233 58.200 0.129 0.000 1.067 78 S CB 0.017 63.277 63.200 0.101 0.000 0.785 78 S HN 0.470 nan 8.310 nan 0.000 0.472 79 W N 0.051 121.346 121.300 -0.007 0.000 3.127 79 W HA 0.615 5.275 4.660 -0.000 0.000 0.330 79 W C -1.313 175.200 176.519 -0.010 0.000 1.187 79 W CA -0.668 56.668 57.345 -0.014 0.000 1.198 79 W CB 0.903 30.355 29.460 -0.014 0.000 1.408 79 W HN 0.465 nan 8.180 nan 0.000 0.529 80 R N 4.055 124.174 120.500 -0.635 0.000 2.808 80 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 80 R C -2.206 173.525 176.300 -0.947 0.000 0.995 80 R CA -1.552 54.266 56.100 -0.469 0.000 0.917 80 R CB 1.774 31.918 30.300 -0.260 0.000 1.217 80 R HN 0.208 nan 8.270 nan 0.000 0.471 81 P HA 0.184 nan 4.420 nan 0.000 0.320 81 P C -2.103 174.908 177.300 -0.481 0.000 1.421 81 P CA -0.053 62.679 63.100 -0.614 0.000 0.868 81 P CB -0.427 31.176 31.700 -0.162 0.000 2.140 82 P HA 0.148 nan 4.420 nan 0.000 0.341 82 P C 0.357 177.568 177.300 -0.147 0.000 1.349 82 P CA 0.126 63.133 63.100 -0.155 0.000 0.830 82 P CB 0.349 32.010 31.700 -0.065 0.000 1.986 83 Q N -2.251 117.494 119.800 -0.093 0.000 3.433 83 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 83 Q C 1.790 177.743 176.000 -0.078 0.000 2.748 83 Q CA 1.523 57.278 55.803 -0.080 0.000 0.279 83 Q CB -2.368 26.319 28.738 -0.085 0.000 0.284 83 Q HN 0.416 nan 8.270 nan 0.000 0.472 84 A N 0.671 123.431 122.820 -0.100 0.000 1.909 84 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 84 A C 1.406 178.945 177.584 -0.074 0.000 1.223 84 A CA 2.358 54.342 52.037 -0.089 0.000 0.658 84 A CB -1.084 17.848 19.000 -0.114 0.000 0.831 84 A HN 0.671 nan 8.150 nan 0.000 0.462 85 G N -0.325 108.424 108.800 -0.085 0.000 2.852 85 G HA2 0.360 4.320 3.960 -0.000 0.000 0.280 85 G HA3 0.360 4.320 3.960 -0.000 0.000 0.280 85 G C 0.070 174.945 174.900 -0.042 0.000 0.731 85 G CA 0.830 45.895 45.100 -0.059 0.000 2.037 85 G HN 0.737 nan 8.290 nan 0.000 0.560 86 D N -0.808 119.572 120.400 -0.033 0.000 2.289 86 D HA -0.037 4.603 4.640 -0.000 0.000 0.586 86 D C 1.450 177.738 176.300 -0.020 0.000 0.915 86 D CA -0.184 53.802 54.000 -0.024 0.000 1.135 86 D CB -0.027 40.758 40.800 -0.025 0.000 1.488 86 D HN 0.308 nan 8.370 nan 0.000 0.398 87 R N 0.083 120.569 120.500 -0.023 0.000 2.320 87 R HA 0.366 4.706 4.340 -0.000 0.000 0.193 87 R C 1.227 177.516 176.300 -0.019 0.000 0.885 87 R CA 0.921 57.010 56.100 -0.018 0.000 1.085 87 R CB 0.019 30.309 30.300 -0.018 0.000 1.253 87 R HN 0.003 nan 8.270 nan 0.000 0.636 88 S N 2.342 118.025 115.700 -0.028 0.000 2.803 88 S HA 0.104 4.574 4.470 -0.000 0.000 0.226 88 S C 0.276 174.859 174.600 -0.029 0.000 0.962 88 S CA 0.068 58.250 58.200 -0.031 0.000 0.968 88 S CB -0.595 62.579 63.200 -0.044 0.000 0.786 88 S HN 0.153 nan 8.310 nan 0.000 0.527 89 L N 1.823 123.036 121.223 -0.017 0.000 2.694 89 L HA 0.075 4.415 4.340 -0.000 0.000 0.287 89 L C 1.514 178.383 176.870 -0.002 0.000 1.249 89 L CA -0.418 54.417 54.840 -0.007 0.000 1.177 89 L CB -0.977 41.091 42.059 0.015 0.000 1.435 89 L HN 0.258 nan 8.230 nan 0.000 0.440 90 A N 1.454 124.256 122.820 -0.031 0.000 2.309 90 A HA -0.160 4.160 4.320 -0.000 0.000 0.210 90 A C 0.873 178.480 177.584 0.038 0.000 1.216 90 A CA 0.943 52.968 52.037 -0.021 0.000 0.731 90 A CB -0.678 18.278 19.000 -0.073 0.000 0.762 90 A HN 0.755 nan 8.150 nan 0.000 0.497 91 D N -0.003 120.436 120.400 0.064 0.000 2.381 91 D HA 0.173 4.813 4.640 -0.000 0.000 0.235 91 D C -1.159 175.235 176.300 0.157 0.000 1.068 91 D CA -0.563 53.550 54.000 0.188 0.000 0.832 91 D CB 1.036 41.913 40.800 0.128 0.000 1.101 91 D HN 0.152 nan 8.370 nan 0.000 0.515 92 D N 3.309 123.810 120.400 0.168 0.000 2.538 92 D HA 0.066 4.705 4.640 -0.000 0.000 0.234 92 D C -0.191 176.080 176.300 -0.048 0.000 1.191 92 D CA -0.106 53.888 54.000 -0.009 0.000 0.828 92 D CB -0.329 40.371 40.800 -0.168 0.000 0.981 92 D HN 0.373 nan 8.370 nan 0.000 0.490 93 Y N 0.408 120.715 120.300 0.012 0.000 2.631 93 Y HA 0.222 4.772 4.550 -0.000 0.000 0.328 93 Y C 1.520 177.440 175.900 0.033 0.000 1.118 93 Y CA -1.360 56.751 58.100 0.018 0.000 1.206 93 Y CB 0.719 39.181 38.460 0.003 0.000 1.337 93 Y HN -0.322 nan 8.280 nan 0.000 0.515 94 D N -0.481 120.072 120.400 0.254 0.000 2.178 94 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 94 D C -0.550 175.835 176.300 0.142 0.000 0.974 94 D CA 1.849 55.971 54.000 0.204 0.000 0.841 94 D CB 0.150 41.127 40.800 0.296 0.000 0.953 94 D HN 0.511 nan 8.370 nan 0.000 0.478 95 Y N 0.019 120.249 120.300 -0.116 0.000 2.287 95 Y HA 0.331 4.881 4.550 -0.000 0.000 0.321 95 Y C -1.834 173.914 175.900 -0.253 0.000 1.173 95 Y CA -0.661 57.278 58.100 -0.269 0.000 1.124 95 Y CB 1.160 39.175 38.460 -0.742 0.000 1.201 95 Y HN -0.395 nan 8.280 nan 0.000 0.421 96 V N 7.373 127.237 119.914 -0.083 0.000 2.525 96 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 96 V C -0.271 175.764 176.094 -0.100 0.000 1.034 96 V CA -0.553 61.725 62.300 -0.037 0.000 0.863 96 V CB 1.754 33.570 31.823 -0.011 0.000 0.999 96 V HN 0.852 nan 8.190 nan 0.000 0.423 97 M N 3.603 123.138 119.600 -0.108 0.000 2.753 97 M HA 0.632 5.112 4.480 -0.000 0.000 0.299 97 M C -1.443 174.883 176.300 0.043 0.000 1.219 97 M CA -0.874 54.331 55.300 -0.158 0.000 0.900 97 M CB 2.362 34.635 32.600 -0.547 0.000 1.628 97 M HN 0.716 nan 8.290 nan 0.000 0.502 98 Y N -0.082 120.271 120.300 0.089 0.000 2.361 98 Y HA 0.657 5.207 4.550 -0.000 0.000 0.328 98 Y C -0.832 175.238 175.900 0.283 0.000 1.044 98 Y CA -0.616 57.481 58.100 -0.005 0.000 1.085 98 Y CB 1.352 39.620 38.460 -0.319 0.000 1.194 98 Y HN 0.668 nan 8.280 nan 0.000 0.438 99 G N 2.024 110.620 108.800 -0.341 0.000 3.183 99 G HA2 0.670 4.630 3.960 -0.000 0.000 0.247 99 G HA3 0.670 4.630 3.960 -0.000 0.000 0.247 99 G C -1.446 173.038 174.900 -0.692 0.000 1.211 99 G CA -0.980 43.659 45.100 -0.767 0.000 0.835 99 G HN 0.515 nan 8.290 nan 0.000 0.604 100 T N -0.209 114.067 114.554 -0.464 0.000 3.041 100 T HA 0.622 4.972 4.350 -0.000 0.000 0.321 100 T C -0.566 174.143 174.700 0.015 0.000 1.184 100 T CA 0.050 62.039 62.100 -0.185 0.000 1.050 100 T CB 1.569 70.317 68.868 -0.199 0.000 1.159 100 T HN 1.039 nan 8.240 nan 0.000 0.469 101 A N 2.165 125.017 122.820 0.053 0.000 2.290 101 A HA 0.696 5.016 4.320 -0.000 0.000 0.310 101 A C -0.055 177.494 177.584 -0.058 0.000 1.202 101 A CA -0.503 51.404 52.037 -0.215 0.000 0.837 101 A CB 0.142 18.875 19.000 -0.444 0.000 1.139 101 A HN 1.099 nan 8.150 nan 0.000 0.509 102 Y N 0.075 120.253 120.300 -0.202 0.000 2.563 102 Y HA 0.453 5.003 4.550 -0.000 0.000 0.250 102 Y C 0.797 176.643 175.900 -0.090 0.000 1.126 102 Y CA -0.161 57.855 58.100 -0.141 0.000 1.231 102 Y CB 0.124 38.481 38.460 -0.172 0.000 1.288 102 Y HN 0.823 nan 8.280 nan 0.000 0.537 103 K N -1.161 119.038 120.400 -0.336 0.000 9.219 103 K HA -0.270 4.050 4.320 -0.000 0.000 0.503 103 K C -0.227 176.395 176.600 0.037 0.000 0.368 103 K CA 1.324 57.527 56.287 -0.139 0.000 1.959 103 K CB -1.759 30.726 32.500 -0.025 0.000 0.691 103 K HN 0.118 nan 8.250 nan 0.000 1.032 104 F N 3.584 123.381 119.950 -0.254 0.000 2.080 104 F HA -0.143 4.384 4.527 -0.000 0.000 0.129 104 F C 0.031 175.833 175.800 0.004 0.000 1.093 104 F CA 1.481 59.395 58.000 -0.144 0.000 0.668 104 F CB -1.363 37.517 39.000 -0.201 0.000 0.540 104 F HN 0.100 nan 8.300 nan 0.000 0.736 105 E N 0.891 121.102 120.200 0.018 0.000 0.794 105 E HA -0.262 4.088 4.350 -0.000 0.000 0.205 105 E C 1.480 178.050 176.600 -0.049 0.000 0.535 105 E CA 0.665 57.029 56.400 -0.060 0.000 0.544 105 E CB -0.837 28.785 29.700 -0.130 0.000 1.012 105 E HN 0.619 nan 8.360 nan 0.000 0.248 106 E N 0.473 120.707 120.200 0.057 0.000 2.515 106 E HA -0.076 4.274 4.350 -0.000 0.000 0.201 106 E C -0.078 176.520 176.600 -0.003 0.000 1.071 106 E CA 0.114 56.560 56.400 0.078 0.000 0.880 106 E CB 0.196 30.018 29.700 0.204 0.000 0.828 106 E HN 0.221 nan 8.360 nan 0.000 0.540 107 V N 1.926 121.820 119.914 -0.034 0.000 5.767 107 V HA -0.270 3.850 4.120 -0.000 0.000 0.141 107 V C 0.093 176.172 176.094 -0.025 0.000 0.729 107 V CA 1.397 63.670 62.300 -0.044 0.000 0.497 107 V CB -1.748 30.029 31.823 -0.075 0.000 0.230 107 V HN 0.254 nan 8.190 nan 0.000 0.365 108 S N 2.291 117.987 115.700 -0.007 0.000 2.648 108 S HA 0.793 5.263 4.470 -0.000 0.000 0.305 108 S C 0.273 174.875 174.600 0.004 0.000 1.094 108 S CA 0.012 58.214 58.200 0.003 0.000 0.983 108 S CB 2.288 65.500 63.200 0.019 0.000 1.101 108 S HN 0.626 nan 8.310 nan 0.000 0.514 109 K N 0.697 121.101 120.400 0.007 0.000 1.770 109 K HA -0.221 4.099 4.320 -0.000 0.000 0.116 109 K C -0.374 176.229 176.600 0.006 0.000 1.151 109 K CA 2.556 58.848 56.287 0.009 0.000 0.383 109 K CB -1.123 31.386 32.500 0.014 0.000 0.607 109 K HN 0.868 nan 8.250 nan 0.000 0.907 110 D N -0.088 120.318 120.400 0.010 0.000 2.692 110 D HA 0.193 4.833 4.640 -0.000 0.000 0.290 110 D C -0.740 175.569 176.300 0.016 0.000 1.455 110 D CA -0.076 53.930 54.000 0.009 0.000 0.796 110 D CB 0.160 40.967 40.800 0.011 0.000 1.131 110 D HN -0.018 nan 8.370 nan 0.000 0.467 111 L N 0.612 121.843 121.223 0.014 0.000 2.343 111 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 111 L C 0.285 177.146 176.870 -0.015 0.000 1.056 111 L CA -0.744 54.101 54.840 0.008 0.000 0.804 111 L CB 0.868 42.936 42.059 0.016 0.000 1.203 111 L HN -0.169 nan 8.230 nan 0.000 0.440 112 I N 1.272 121.820 120.570 -0.037 0.000 2.934 112 I HA 0.720 4.890 4.170 -0.000 0.000 0.315 112 I C -0.022 176.050 176.117 -0.075 0.000 0.997 112 I CA -0.044 61.221 61.300 -0.057 0.000 1.184 112 I CB 1.623 39.581 38.000 -0.071 0.000 1.400 112 I HN 0.733 nan 8.210 nan 0.000 0.549 113 A N 4.060 126.829 122.820 -0.085 0.000 2.402 113 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 113 A C -1.407 176.068 177.584 -0.183 0.000 1.051 113 A CA -0.530 51.408 52.037 -0.164 0.000 0.716 113 A CB 1.376 20.287 19.000 -0.148 0.000 1.223 113 A HN 0.519 nan 8.150 nan 0.000 0.425 114 V N 3.472 123.213 119.914 -0.289 0.000 2.667 114 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 114 V C -0.174 175.610 176.094 -0.516 0.000 1.048 114 V CA -0.251 61.857 62.300 -0.320 0.000 0.928 114 V CB 1.570 33.200 31.823 -0.322 0.000 1.004 114 V HN 0.919 nan 8.190 nan 0.000 0.444 115 Y N 4.163 124.054 120.300 -0.681 0.000 2.422 115 Y HA 0.401 4.951 4.550 -0.000 0.000 0.291 115 Y C 0.092 175.554 175.900 -0.731 0.000 1.144 115 Y CA 0.285 57.912 58.100 -0.789 0.000 1.208 115 Y CB -0.221 37.535 38.460 -1.173 0.000 1.195 115 Y HN 0.699 nan 8.280 nan 0.000 0.535 116 Y N -0.052 120.081 120.300 -0.278 0.000 2.546 116 Y HA -0.192 4.358 4.550 -0.000 0.000 0.035 116 Y C 0.198 175.989 175.900 -0.182 0.000 1.737 116 Y CA 0.514 58.461 58.100 -0.256 0.000 1.389 116 Y CB -1.045 37.209 38.460 -0.344 0.000 2.036 116 Y HN 0.042 nan 8.280 nan 0.000 0.261 117 S N 3.743 119.286 115.700 -0.262 0.000 2.677 117 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 117 S C -1.154 173.076 174.600 -0.616 0.000 1.159 117 S CA -0.839 57.187 58.200 -0.289 0.000 1.001 117 S CB 0.488 63.586 63.200 -0.170 0.000 1.032 117 S HN 0.392 nan 8.310 nan 0.000 0.487 118 F N 3.342 123.296 119.950 0.006 0.000 2.309 118 F HA 0.409 4.936 4.527 -0.000 0.000 0.366 118 F C 1.583 177.346 175.800 -0.062 0.000 1.104 118 F CA -0.374 57.592 58.000 -0.056 0.000 1.179 118 F CB 0.765 39.745 39.000 -0.034 0.000 1.437 118 F HN 0.888 nan 8.300 nan 0.000 0.528 119 G N 1.860 110.643 108.800 -0.029 0.000 2.447 119 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.293 119 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.293 119 G C 1.252 176.135 174.900 -0.029 0.000 0.894 119 G CA 0.843 45.917 45.100 -0.043 0.000 1.066 119 G HN 1.557 nan 8.290 nan 0.000 0.503 120 G N -1.843 106.934 108.800 -0.039 0.000 2.176 120 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 120 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 120 G C 0.490 175.402 174.900 0.020 0.000 0.979 120 G CA 0.185 45.265 45.100 -0.033 0.000 0.641 120 G HN 1.100 nan 8.290 nan 0.000 0.530 121 L N 1.219 122.491 121.223 0.082 0.000 2.418 121 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 121 L C 0.859 177.879 176.870 0.251 0.000 1.135 121 L CA 0.140 55.071 54.840 0.151 0.000 0.870 121 L CB 0.597 42.779 42.059 0.204 0.000 1.154 121 L HN 0.118 nan 8.230 nan 0.000 0.462 122 L N 4.502 125.852 121.223 0.212 0.000 2.334 122 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 122 L C -0.022 177.003 176.870 0.258 0.000 1.036 122 L CA -0.255 54.734 54.840 0.249 0.000 0.807 122 L CB 2.010 44.203 42.059 0.222 0.000 1.231 122 L HN 0.618 nan 8.230 nan 0.000 0.438 123 M N 2.321 122.083 119.600 0.270 0.000 2.644 123 M HA 0.544 5.024 4.480 -0.000 0.000 0.304 123 M C -1.348 174.952 176.300 -0.000 0.000 1.215 123 M CA -0.651 54.755 55.300 0.176 0.000 0.871 123 M CB 2.781 35.586 32.600 0.341 0.000 1.740 123 M HN 0.574 nan 8.290 nan 0.000 0.464 124 R N 3.198 123.615 120.500 -0.138 0.000 2.533 124 R HA 0.529 4.869 4.340 -0.000 0.000 0.288 124 R C -2.198 173.932 176.300 -0.283 0.000 1.039 124 R CA -0.535 55.321 56.100 -0.407 0.000 0.909 124 R CB 1.810 31.811 30.300 -0.498 0.000 1.195 124 R HN 0.767 nan 8.270 nan 0.000 0.438 125 L N 3.608 124.658 121.223 -0.289 0.000 2.262 125 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 125 L C 0.202 176.956 176.870 -0.194 0.000 1.035 125 L CA -0.307 54.404 54.840 -0.215 0.000 0.820 125 L CB 1.583 43.491 42.059 -0.252 0.000 1.204 125 L HN 0.624 nan 8.230 nan 0.000 0.424 126 E N 1.530 121.664 120.200 -0.110 0.000 2.369 126 E HA 0.605 4.955 4.350 -0.000 0.000 0.255 126 E C 0.236 176.813 176.600 -0.039 0.000 1.172 126 E CA 0.570 56.926 56.400 -0.072 0.000 0.932 126 E CB 1.323 31.010 29.700 -0.021 0.000 1.040 126 E HN 0.719 nan 8.360 nan 0.000 0.454 127 G N 0.687 109.466 108.800 -0.035 0.000 2.609 127 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.082 127 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.082 127 G C -0.304 174.611 174.900 0.025 0.000 1.075 127 G CA 0.387 45.485 45.100 -0.004 0.000 1.172 127 G HN 0.532 nan 8.290 nan 0.000 0.532 128 N N -2.151 116.539 118.700 -0.018 0.000 1.890 128 N HA 0.038 4.777 4.740 -0.000 0.000 0.250 128 N C 1.190 176.699 175.510 -0.001 0.000 1.380 128 N CA 0.841 53.886 53.050 -0.009 0.000 0.755 128 N CB -0.318 38.220 38.487 0.085 0.000 1.203 128 N HN 0.510 nan 8.380 nan 0.000 0.539 129 Y N 0.415 120.760 120.300 0.076 0.000 2.561 129 Y HA 0.330 4.880 4.550 -0.000 0.000 0.291 129 Y C 0.634 176.577 175.900 0.072 0.000 1.141 129 Y CA 0.217 58.354 58.100 0.062 0.000 1.303 129 Y CB -0.000 38.493 38.460 0.055 0.000 1.015 129 Y HN -0.034 nan 8.280 nan 0.000 0.547 130 R N 0.652 121.140 120.500 -0.020 0.000 2.834 130 R HA 0.267 4.607 4.340 -0.000 0.000 0.362 130 R C -0.520 175.782 176.300 0.003 0.000 1.147 130 R CA -0.729 55.395 56.100 0.040 0.000 1.125 130 R CB -1.992 28.364 30.300 0.093 0.000 1.361 130 R HN 0.433 nan 8.270 nan 0.000 0.598 131 N N 0.274 118.976 118.700 0.004 0.000 2.171 131 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 131 N C 0.284 175.802 175.510 0.014 0.000 1.021 131 N CA 0.452 53.501 53.050 -0.002 0.000 0.854 131 N CB 0.110 38.594 38.487 -0.005 0.000 0.994 131 N HN 0.183 nan 8.380 nan 0.000 0.426 132 L N 1.591 122.833 121.223 0.031 0.000 2.533 132 L HA 0.169 4.509 4.340 -0.000 0.000 0.239 132 L C 0.480 177.385 176.870 0.058 0.000 1.376 132 L CA -0.098 54.766 54.840 0.040 0.000 1.240 132 L CB -0.320 41.763 42.059 0.041 0.000 1.487 132 L HN 0.245 nan 8.230 nan 0.000 0.419 133 N N -0.523 118.212 118.700 0.058 0.000 2.216 133 N HA 0.012 4.752 4.740 -0.000 0.000 0.282 133 N C 0.257 175.822 175.510 0.092 0.000 0.914 133 N CA 0.078 53.179 53.050 0.084 0.000 0.805 133 N CB 0.583 39.138 38.487 0.112 0.000 1.883 133 N HN 0.097 nan 8.380 nan 0.000 0.871 134 N N 1.939 120.685 118.700 0.078 0.000 2.521 134 N HA 0.290 5.030 4.740 -0.000 0.000 0.236 134 N C -0.775 174.788 175.510 0.089 0.000 1.067 134 N CA -0.209 52.903 53.050 0.104 0.000 0.939 134 N CB 0.149 38.684 38.487 0.080 0.000 1.201 134 N HN 0.216 nan 8.380 nan 0.000 0.511 135 L N 1.982 123.271 121.223 0.110 0.000 3.505 135 L HA -0.258 4.081 4.340 -0.000 0.000 0.392 135 L C 1.575 178.479 176.870 0.057 0.000 1.042 135 L CA 0.212 55.111 54.840 0.099 0.000 0.788 135 L CB -0.014 42.124 42.059 0.132 0.000 1.235 135 L HN 0.296 nan 8.230 nan 0.000 0.694 136 K N 1.262 121.678 120.400 0.027 0.000 2.588 136 K HA -0.164 4.156 4.320 -0.000 0.000 0.197 136 K C 0.322 176.929 176.600 0.012 0.000 1.047 136 K CA 1.261 57.552 56.287 0.007 0.000 0.927 136 K CB -0.184 32.323 32.500 0.011 0.000 0.770 136 K HN 0.659 nan 8.250 nan 0.000 0.497 137 Q N -2.535 117.285 119.800 0.033 0.000 2.707 137 Q HA 0.195 4.535 4.340 -0.000 0.000 0.307 137 Q C 0.037 176.088 176.000 0.086 0.000 0.934 137 Q CA -0.752 55.083 55.803 0.052 0.000 0.753 137 Q CB 1.552 30.328 28.738 0.064 0.000 1.478 137 Q HN 0.057 nan 8.270 nan 0.000 0.458 138 E N 0.393 120.634 120.200 0.069 0.000 2.551 138 E HA 0.064 4.414 4.350 -0.000 0.000 0.286 138 E C -0.598 176.040 176.600 0.064 0.000 0.719 138 E CA 0.102 56.521 56.400 0.033 0.000 1.509 138 E CB 0.023 29.715 29.700 -0.013 0.000 1.531 138 E HN 0.697 nan 8.360 nan 0.000 0.526 139 N N 1.143 119.902 118.700 0.098 0.000 2.985 139 N HA -0.193 4.547 4.740 -0.000 0.000 0.303 139 N C -1.190 174.435 175.510 0.192 0.000 1.067 139 N CA 0.807 54.004 53.050 0.244 0.000 0.835 139 N CB -0.692 37.939 38.487 0.241 0.000 0.965 139 N HN 0.361 nan 8.380 nan 0.000 0.616 140 A N 2.369 125.215 122.820 0.043 0.000 2.457 140 A HA 0.480 4.800 4.320 -0.000 0.000 0.283 140 A C -0.734 176.889 177.584 0.066 0.000 1.166 140 A CA -0.682 51.394 52.037 0.066 0.000 0.740 140 A CB 0.782 19.765 19.000 -0.028 0.000 1.181 140 A HN 0.291 nan 8.150 nan 0.000 0.446 141 Y N 0.932 121.345 120.300 0.189 0.000 2.314 141 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 141 Y C 0.223 176.117 175.900 -0.011 0.000 1.266 141 Y CA -0.210 57.990 58.100 0.167 0.000 1.391 141 Y CB 1.078 39.601 38.460 0.105 0.000 1.306 141 Y HN 0.665 nan 8.280 nan 0.000 0.558 142 L N 2.574 123.827 121.223 0.050 0.000 2.445 142 L HA 0.746 5.086 4.340 -0.000 0.000 0.262 142 L C -2.020 174.717 176.870 -0.222 0.000 0.974 142 L CA -0.561 54.170 54.840 -0.182 0.000 0.822 142 L CB 1.772 43.554 42.059 -0.463 0.000 1.339 142 L HN 0.584 nan 8.230 nan 0.000 0.409 143 L N 5.475 126.517 121.223 -0.302 0.000 2.482 143 L HA 0.652 4.992 4.340 -0.000 0.000 0.263 143 L C -1.431 175.192 176.870 -0.412 0.000 0.957 143 L CA -0.328 54.216 54.840 -0.493 0.000 0.836 143 L CB 2.253 43.680 42.059 -1.054 0.000 1.324 143 L HN 0.434 nan 8.230 nan 0.000 0.406 144 I N 2.959 123.382 120.570 -0.245 0.000 2.571 144 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 144 I C -0.651 175.554 176.117 0.148 0.000 1.115 144 I CA -0.519 60.707 61.300 -0.123 0.000 1.045 144 I CB 2.193 39.838 38.000 -0.593 0.000 1.238 144 I HN 0.655 nan 8.210 nan 0.000 0.424 145 R N 4.708 125.368 120.500 0.266 0.000 2.854 145 R HA 0.869 5.209 4.340 -0.000 0.000 0.271 145 R C -0.649 175.761 176.300 0.183 0.000 0.994 145 R CA -0.972 55.239 56.100 0.185 0.000 0.945 145 R CB 2.323 32.656 30.300 0.055 0.000 1.194 145 R HN 0.482 nan 8.270 nan 0.000 0.476 146 R N 0.000 120.635 120.500 0.224 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.253 56.100 0.255 0.000 0.921 146 R CB 0.000 30.495 30.300 0.325 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535