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 3h3v_1_I 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 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 N N 1.753 120.475 118.700 0.036 0.000 2.669 3 N HA 0.600 5.340 4.740 -0.000 0.000 0.306 3 N C -0.098 175.442 175.510 0.050 0.000 1.352 3 N CA -0.154 52.921 53.050 0.041 0.000 0.886 3 N CB 0.106 38.623 38.487 0.050 0.000 1.107 3 N HN 0.292 nan 8.380 nan 0.000 0.534 4 T N 0.123 114.715 114.554 0.063 0.000 2.927 4 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 4 T C 0.936 175.701 174.700 0.108 0.000 1.040 4 T CA -0.505 61.643 62.100 0.080 0.000 1.010 4 T CB 1.291 70.206 68.868 0.078 0.000 1.177 4 T HN 0.249 nan 8.240 nan 0.000 0.546 5 L N -0.350 120.960 121.223 0.146 0.000 3.174 5 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 5 L C -0.848 176.205 176.870 0.305 0.000 1.187 5 L CA 0.052 55.006 54.840 0.190 0.000 1.018 5 L CB 0.794 42.960 42.059 0.179 0.000 1.433 5 L HN 0.501 nan 8.230 nan 0.000 0.593 6 F N 0.503 120.502 119.950 0.083 0.000 2.767 6 F HA 0.371 4.898 4.527 0.000 0.000 0.341 6 F C -1.678 174.193 175.800 0.118 0.000 1.192 6 F CA -0.832 57.231 58.000 0.106 0.000 1.127 6 F CB 1.262 40.306 39.000 0.074 0.000 1.388 6 F HN -0.224 nan 8.300 nan 0.000 0.574 7 D N 4.342 124.475 120.400 -0.446 0.000 2.256 7 D HA 0.535 5.175 4.640 -0.000 0.000 0.246 7 D C -1.079 174.904 176.300 -0.528 0.000 1.042 7 D CA 0.307 54.119 54.000 -0.314 0.000 0.841 7 D CB 2.279 42.982 40.800 -0.163 0.000 1.223 7 D HN 0.759 nan 8.370 nan 0.000 0.470 8 D N 0.305 120.559 120.400 -0.243 0.000 2.871 8 D HA 0.377 5.017 4.640 -0.000 0.000 0.330 8 D C -1.627 174.651 176.300 -0.036 0.000 1.364 8 D CA -0.434 53.416 54.000 -0.251 0.000 0.759 8 D CB 0.847 41.363 40.800 -0.473 0.000 1.325 8 D HN 0.231 nan 8.370 nan 0.000 0.452 9 I N 1.776 122.251 120.570 -0.158 0.000 2.611 9 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 9 I C -1.128 174.962 176.117 -0.044 0.000 1.184 9 I CA -0.523 60.805 61.300 0.046 0.000 1.054 9 I CB 1.022 39.025 38.000 0.005 0.000 1.257 9 I HN 0.186 nan 8.210 nan 0.000 0.435 10 F N 2.929 122.915 119.950 0.059 0.000 2.535 10 F HA 0.626 5.153 4.527 0.000 0.000 0.367 10 F C 0.264 176.092 175.800 0.047 0.000 1.096 10 F CA -0.925 57.109 58.000 0.056 0.000 1.088 10 F CB 0.792 39.831 39.000 0.064 0.000 1.387 10 F HN 0.325 nan 8.300 nan 0.000 0.494 11 Q N 0.375 120.328 119.800 0.255 0.000 2.292 11 Q HA 0.454 4.794 4.340 -0.000 0.000 0.270 11 Q C -1.506 174.566 176.000 0.120 0.000 1.024 11 Q CA -0.638 55.253 55.803 0.147 0.000 0.768 11 Q CB 2.009 30.804 28.738 0.094 0.000 1.250 11 Q HN 0.520 nan 8.270 nan 0.000 0.447 12 V N 4.104 124.073 119.914 0.092 0.000 2.427 12 V HA -0.115 4.005 4.120 -0.000 0.000 0.240 12 V C 1.607 177.729 176.094 0.046 0.000 1.128 12 V CA 1.192 63.528 62.300 0.060 0.000 1.262 12 V CB -0.857 30.995 31.823 0.048 0.000 1.277 12 V HN 0.924 nan 8.190 nan 0.000 0.482 13 S N 2.588 118.316 115.700 0.047 0.000 2.374 13 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 13 S C 0.664 175.278 174.600 0.024 0.000 1.037 13 S CA 1.340 59.561 58.200 0.036 0.000 1.024 13 S CB 0.132 63.353 63.200 0.036 0.000 0.861 13 S HN 0.841 nan 8.310 nan 0.000 0.456 14 E N -0.826 119.386 120.200 0.020 0.000 2.400 14 E HA 0.468 4.818 4.350 -0.000 0.000 0.285 14 E C -1.973 174.634 176.600 0.011 0.000 1.005 14 E CA -0.663 55.745 56.400 0.013 0.000 0.816 14 E CB 2.020 31.726 29.700 0.010 0.000 1.220 14 E HN 0.115 nan 8.360 nan 0.000 0.426 15 V N 2.490 122.410 119.914 0.009 0.000 2.612 15 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 15 V C -0.475 175.625 176.094 0.009 0.000 1.046 15 V CA -0.432 61.874 62.300 0.010 0.000 0.946 15 V CB 1.697 33.524 31.823 0.007 0.000 1.003 15 V HN 0.727 nan 8.190 nan 0.000 0.459 16 D N 3.975 124.383 120.400 0.014 0.000 2.863 16 D HA 0.571 5.211 4.640 -0.000 0.000 0.245 16 D C -2.926 173.382 176.300 0.014 0.000 1.211 16 D CA -1.349 52.655 54.000 0.006 0.000 0.888 16 D CB 3.123 43.920 40.800 -0.004 0.000 1.483 16 D HN 0.366 nan 8.370 nan 0.000 0.533 17 P HA 0.317 nan 4.420 nan 0.000 0.186 17 P C -0.141 177.137 177.300 -0.037 0.000 1.878 17 P CA -0.475 62.636 63.100 0.018 0.000 1.225 17 P CB 0.933 32.657 31.700 0.039 0.000 1.717 18 G N 2.997 111.715 108.800 -0.135 0.000 2.916 18 G HA2 0.081 4.041 3.960 -0.000 0.000 0.280 18 G HA3 0.081 4.041 3.960 -0.000 0.000 0.280 18 G C 0.648 175.400 174.900 -0.246 0.000 0.758 18 G CA -0.274 44.715 45.100 -0.186 0.000 1.993 18 G HN 0.277 nan 8.290 nan 0.000 0.564 19 R N -0.233 120.221 120.500 -0.077 0.000 3.774 19 R HA -0.162 4.178 4.340 -0.000 0.000 0.320 19 R C -0.899 175.547 176.300 0.243 0.000 1.175 19 R CA 0.686 56.800 56.100 0.024 0.000 0.849 19 R CB -2.554 27.741 30.300 -0.007 0.000 1.365 19 R HN 0.750 nan 8.270 nan 0.000 0.502 20 Y N 0.461 120.767 120.300 0.011 0.000 2.805 20 Y HA 0.179 4.729 4.550 -0.000 0.000 0.339 20 Y C 1.049 176.957 175.900 0.013 0.000 1.012 20 Y CA -1.021 57.087 58.100 0.014 0.000 1.262 20 Y CB 0.819 39.291 38.460 0.019 0.000 1.100 20 Y HN -0.091 nan 8.280 nan 0.000 0.559 21 N N 1.588 120.375 118.700 0.145 0.000 2.586 21 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 21 N C 0.585 176.123 175.510 0.046 0.000 1.085 21 N CA 1.288 54.382 53.050 0.073 0.000 0.921 21 N CB 0.080 38.594 38.487 0.046 0.000 0.954 21 N HN 0.573 nan 8.380 nan 0.000 0.448 22 K N -1.003 119.421 120.400 0.040 0.000 2.585 22 K HA 0.265 4.585 4.320 -0.000 0.000 0.210 22 K C -0.835 175.786 176.600 0.036 0.000 1.294 22 K CA 0.059 56.357 56.287 0.019 0.000 1.025 22 K CB 1.826 34.318 32.500 -0.013 0.000 1.076 22 K HN -0.168 nan 8.250 nan 0.000 0.613 23 V N 0.915 120.873 119.914 0.072 0.000 2.969 23 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 23 V C -1.225 174.978 176.094 0.181 0.000 1.192 23 V CA -0.878 61.488 62.300 0.109 0.000 0.962 23 V CB 2.263 34.129 31.823 0.072 0.000 1.045 23 V HN 0.138 nan 8.190 nan 0.000 0.428 24 C N 3.332 122.722 119.300 0.150 0.000 2.563 24 C HA 0.654 5.114 4.460 -0.000 0.000 0.314 24 C C 0.103 175.158 174.990 0.108 0.000 1.199 24 C CA -0.905 58.190 59.018 0.130 0.000 1.564 24 C CB 1.829 29.617 27.740 0.080 0.000 2.173 24 C HN 0.968 nan 8.230 nan 0.000 0.485 25 R N 2.294 122.847 120.500 0.089 0.000 2.265 25 R HA 0.731 5.071 4.340 -0.000 0.000 0.314 25 R C -1.032 175.288 176.300 0.032 0.000 1.053 25 R CA -0.073 56.064 56.100 0.063 0.000 0.931 25 R CB 0.381 30.716 30.300 0.058 0.000 1.024 25 R HN 0.777 nan 8.270 nan 0.000 0.457 26 I N 2.597 123.176 120.570 0.015 0.000 2.957 26 I HA 0.338 4.508 4.170 -0.000 0.000 0.310 26 I C -0.645 175.460 176.117 -0.020 0.000 1.063 26 I CA -0.979 60.322 61.300 0.002 0.000 1.033 26 I CB 2.447 40.450 38.000 0.006 0.000 1.230 26 I HN 0.675 nan 8.210 nan 0.000 0.447 27 E N 2.919 123.111 120.200 -0.014 0.000 2.274 27 E HA 0.671 5.021 4.350 -0.000 0.000 0.269 27 E C -1.444 175.158 176.600 0.004 0.000 0.891 27 E CA -0.606 55.783 56.400 -0.020 0.000 0.784 27 E CB 2.331 32.026 29.700 -0.008 0.000 1.225 27 E HN 0.604 nan 8.360 nan 0.000 0.412 28 A N 1.781 124.602 122.820 0.002 0.000 2.485 28 A HA 0.961 5.281 4.320 -0.000 0.000 0.292 28 A C -1.245 176.453 177.584 0.190 0.000 1.147 28 A CA -0.495 51.596 52.037 0.090 0.000 0.750 28 A CB 1.691 20.757 19.000 0.110 0.000 1.331 28 A HN 0.601 nan 8.150 nan 0.000 0.419 29 A N -0.247 122.733 122.820 0.267 0.000 2.386 29 A HA 0.802 5.122 4.320 -0.000 0.000 0.308 29 A C 0.057 177.799 177.584 0.263 0.000 1.128 29 A CA -0.108 52.094 52.037 0.276 0.000 0.789 29 A CB 1.204 20.283 19.000 0.131 0.000 1.325 29 A HN 1.628 nan 8.150 nan 0.000 0.437 30 S N -0.379 115.368 115.700 0.078 0.000 2.537 30 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 30 S C 0.235 174.741 174.600 -0.156 0.000 1.272 30 S CA -0.119 57.914 58.200 -0.278 0.000 1.050 30 S CB 0.213 63.248 63.200 -0.275 0.000 0.961 30 S HN 0.615 nan 8.310 nan 0.000 0.496 31 T N 5.344 119.777 114.554 -0.202 0.000 3.419 31 T HA 0.307 4.657 4.350 -0.000 0.000 0.228 31 T C 0.328 174.950 174.700 -0.129 0.000 0.939 31 T CA -0.243 61.788 62.100 -0.116 0.000 0.992 31 T CB -0.348 68.466 68.868 -0.090 0.000 1.186 31 T HN 0.738 nan 8.240 nan 0.000 0.612 32 T N -0.209 114.271 114.554 -0.124 0.000 3.404 32 T HA 0.138 4.488 4.350 -0.000 0.000 0.110 32 T C -0.393 174.267 174.700 -0.067 0.000 0.732 32 T CA -0.586 61.445 62.100 -0.114 0.000 0.698 32 T CB 0.197 68.968 68.868 -0.161 0.000 1.109 32 T HN 0.088 nan 8.240 nan 0.000 0.242 33 Q N 2.352 122.130 119.800 -0.037 0.000 2.288 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 33 Q C -0.109 175.906 176.000 0.026 0.000 0.932 33 Q CA 0.156 55.971 55.803 0.019 0.000 0.902 33 Q CB 0.551 29.353 28.738 0.107 0.000 1.203 33 Q HN 0.351 nan 8.270 nan 0.000 0.415 34 D N 2.225 122.640 120.400 0.025 0.000 2.319 34 D HA -0.036 4.604 4.640 -0.000 0.000 0.230 34 D C 0.348 176.673 176.300 0.042 0.000 1.094 34 D CA 0.468 54.484 54.000 0.027 0.000 0.856 34 D CB 0.612 41.422 40.800 0.017 0.000 0.915 34 D HN 0.589 nan 8.370 nan 0.000 0.517 35 Q N -0.287 119.548 119.800 0.059 0.000 2.387 35 Q HA 0.073 4.413 4.340 -0.000 0.000 0.208 35 Q C 1.197 177.243 176.000 0.077 0.000 0.935 35 Q CA 0.093 55.933 55.803 0.062 0.000 0.891 35 Q CB 0.182 28.963 28.738 0.072 0.000 1.007 35 Q HN 0.091 nan 8.270 nan 0.000 0.548 36 C N 3.744 123.114 119.300 0.116 0.000 2.665 36 C HA 0.074 4.534 4.460 -0.000 0.000 0.397 36 C C 0.026 175.132 174.990 0.193 0.000 1.395 36 C CA -0.055 59.061 59.018 0.164 0.000 1.462 36 C CB -1.511 26.375 27.740 0.244 0.000 2.323 36 C HN 0.197 nan 8.230 nan 0.000 0.617 37 K N 3.978 124.459 120.400 0.134 0.000 2.211 37 K HA 0.869 5.189 4.320 -0.000 0.000 0.237 37 K C -0.999 175.643 176.600 0.069 0.000 1.002 37 K CA -0.844 55.511 56.287 0.114 0.000 0.885 37 K CB 1.512 34.032 32.500 0.035 0.000 1.136 37 K HN 0.470 nan 8.250 nan 0.000 0.448 38 L N -0.142 121.079 121.223 -0.003 0.000 2.505 38 L HA 0.426 4.766 4.340 -0.000 0.000 0.259 38 L C -1.712 175.074 176.870 -0.140 0.000 0.952 38 L CA 0.081 54.825 54.840 -0.160 0.000 0.840 38 L CB 2.668 44.477 42.059 -0.416 0.000 1.358 38 L HN 0.679 nan 8.230 nan 0.000 0.409 39 T N 4.447 118.905 114.554 -0.161 0.000 2.916 39 T HA 0.814 5.164 4.350 -0.000 0.000 0.298 39 T C -1.696 172.941 174.700 -0.105 0.000 1.031 39 T CA -0.398 61.640 62.100 -0.104 0.000 0.993 39 T CB 1.661 70.484 68.868 -0.075 0.000 1.045 39 T HN 0.608 nan 8.240 nan 0.000 0.454 40 L N 2.371 123.552 121.223 -0.071 0.000 2.641 40 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 40 L C -1.712 175.147 176.870 -0.018 0.000 0.926 40 L CA -0.443 54.360 54.840 -0.061 0.000 0.917 40 L CB 1.942 43.905 42.059 -0.159 0.000 1.361 40 L HN 0.546 nan 8.230 nan 0.000 0.417 41 D N 5.820 126.242 120.400 0.036 0.000 2.348 41 D HA 0.453 5.093 4.640 -0.000 0.000 0.253 41 D C -0.394 175.932 176.300 0.044 0.000 1.161 41 D CA 0.685 54.730 54.000 0.076 0.000 0.876 41 D CB 1.547 42.425 40.800 0.130 0.000 1.160 41 D HN 0.439 nan 8.370 nan 0.000 0.459 42 I N 2.111 122.733 120.570 0.087 0.000 2.656 42 I HA 0.027 4.197 4.170 -0.000 0.000 0.292 42 I C 0.111 176.389 176.117 0.269 0.000 1.144 42 I CA -0.869 60.523 61.300 0.154 0.000 1.038 42 I CB 2.352 40.409 38.000 0.096 0.000 1.244 42 I HN 0.139 nan 8.210 nan 0.000 0.420 43 N N 5.491 124.432 118.700 0.402 0.000 2.411 43 N HA -0.010 4.730 4.740 -0.000 0.000 0.282 43 N C 0.334 175.973 175.510 0.215 0.000 1.322 43 N CA 0.365 53.556 53.050 0.234 0.000 0.943 43 N CB 0.864 39.420 38.487 0.114 0.000 1.266 43 N HN 0.382 nan 8.380 nan 0.000 0.486 44 V N 3.130 123.122 119.914 0.131 0.000 3.563 44 V HA 0.024 4.144 4.120 -0.000 0.000 0.299 44 V C 1.707 177.814 176.094 0.022 0.000 1.290 44 V CA 0.531 62.871 62.300 0.066 0.000 1.201 44 V CB -0.665 31.186 31.823 0.046 0.000 1.045 44 V HN 0.663 nan 8.190 nan 0.000 0.425 45 E N -0.263 119.953 120.200 0.027 0.000 2.332 45 E HA 0.150 4.500 4.350 -0.000 0.000 0.202 45 E C 1.903 178.501 176.600 -0.003 0.000 0.877 45 E CA 0.047 56.450 56.400 0.004 0.000 0.979 45 E CB 0.360 30.061 29.700 0.002 0.000 0.969 45 E HN 0.512 nan 8.360 nan 0.000 0.495 46 L N 0.112 121.329 121.223 -0.010 0.000 2.375 46 L HA 0.161 4.501 4.340 -0.000 0.000 0.215 46 L C 0.077 176.974 176.870 0.045 0.000 1.108 46 L CA 0.288 55.107 54.840 -0.034 0.000 0.830 46 L CB 0.543 42.520 42.059 -0.135 0.000 0.959 46 L HN 0.097 nan 8.230 nan 0.000 0.457 47 F N 0.806 120.699 119.950 -0.095 0.000 3.228 47 F HA 0.441 4.968 4.527 -0.000 0.000 0.390 47 F C -2.750 173.092 175.800 0.070 0.000 1.235 47 F CA -2.473 55.522 58.000 -0.008 0.000 1.236 47 F CB 0.626 39.636 39.000 0.017 0.000 1.855 47 F HN -0.254 nan 8.300 nan 0.000 0.647 48 P HA 0.237 nan 4.420 nan 0.000 0.269 48 P C -1.221 175.720 177.300 -0.597 0.000 1.211 48 P CA -0.002 62.887 63.100 -0.351 0.000 0.781 48 P CB 0.935 32.505 31.700 -0.217 0.000 0.877 49 V N 0.560 120.289 119.914 -0.309 0.000 2.624 49 V HA 0.538 4.657 4.120 -0.000 0.000 0.294 49 V C -0.137 175.894 176.094 -0.104 0.000 1.077 49 V CA -0.829 61.328 62.300 -0.238 0.000 0.905 49 V CB 1.395 33.139 31.823 -0.131 0.000 1.025 49 V HN 0.679 nan 8.190 nan 0.000 0.440 50 A N 3.371 126.141 122.820 -0.083 0.000 2.293 50 A HA 0.915 5.235 4.320 -0.000 0.000 0.302 50 A C 0.685 178.261 177.584 -0.013 0.000 1.119 50 A CA 0.047 52.060 52.037 -0.040 0.000 0.823 50 A CB 1.056 20.034 19.000 -0.036 0.000 1.097 50 A HN 1.715 nan 8.150 nan 0.000 0.491 51 A N 1.491 124.308 122.820 -0.004 0.000 2.567 51 A HA 0.407 4.727 4.320 -0.000 0.000 0.240 51 A C 0.431 178.025 177.584 0.016 0.000 1.053 51 A CA 0.721 52.763 52.037 0.008 0.000 0.755 51 A CB -0.672 18.332 19.000 0.007 0.000 0.978 51 A HN 1.137 nan 8.150 nan 0.000 0.507 52 Q N 1.033 120.850 119.800 0.028 0.000 2.729 52 Q HA -0.114 4.226 4.340 -0.000 0.000 0.184 52 Q C -1.182 174.844 176.000 0.042 0.000 1.453 52 Q CA 1.073 56.898 55.803 0.037 0.000 0.579 52 Q CB -0.559 28.196 28.738 0.029 0.000 0.717 52 Q HN 0.889 nan 8.270 nan 0.000 0.316 53 D N 0.219 120.657 120.400 0.062 0.000 2.706 53 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 53 D C -0.388 175.972 176.300 0.099 0.000 1.241 53 D CA -0.210 53.834 54.000 0.073 0.000 0.784 53 D CB 1.329 42.173 40.800 0.074 0.000 1.521 53 D HN 0.356 nan 8.370 nan 0.000 0.461 54 S N 0.924 116.680 115.700 0.092 0.000 4.085 54 S HA 0.218 4.688 4.470 -0.000 0.000 0.189 54 S C 0.597 175.278 174.600 0.135 0.000 1.392 54 S CA -0.490 57.769 58.200 0.098 0.000 0.972 54 S CB -0.719 62.520 63.200 0.065 0.000 1.482 54 S HN 0.280 nan 8.310 nan 0.000 0.446 55 L N 2.713 124.042 121.223 0.177 0.000 2.361 55 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 55 L C 0.448 177.458 176.870 0.233 0.000 1.113 55 L CA -0.223 54.739 54.840 0.203 0.000 0.849 55 L CB 0.568 42.746 42.059 0.199 0.000 1.155 55 L HN 0.395 nan 8.230 nan 0.000 0.452 56 T N 3.222 117.893 114.554 0.195 0.000 2.869 56 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 56 T C -0.053 174.795 174.700 0.247 0.000 0.987 56 T CA -0.445 61.784 62.100 0.215 0.000 1.109 56 T CB 1.440 70.405 68.868 0.161 0.000 0.932 56 T HN 0.254 nan 8.240 nan 0.000 0.518 57 V N 3.414 123.516 119.914 0.314 0.000 2.577 57 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 57 V C 0.023 176.293 176.094 0.293 0.000 1.042 57 V CA -0.864 61.582 62.300 0.243 0.000 0.872 57 V CB 1.872 33.812 31.823 0.194 0.000 0.998 57 V HN 1.022 nan 8.190 nan 0.000 0.423 58 T N 4.802 119.440 114.554 0.140 0.000 2.907 58 T HA 0.813 5.163 4.350 -0.000 0.000 0.290 58 T C -0.333 174.407 174.700 0.068 0.000 1.066 58 T CA -0.462 61.724 62.100 0.144 0.000 1.012 58 T CB 2.300 71.207 68.868 0.065 0.000 1.184 58 T HN 0.423 nan 8.240 nan 0.000 0.522 59 I N -0.067 120.576 120.570 0.122 0.000 3.631 59 I HA 0.778 4.948 4.170 -0.000 0.000 0.294 59 I C -0.438 175.744 176.117 0.109 0.000 1.154 59 I CA -1.221 60.133 61.300 0.090 0.000 1.092 59 I CB 1.698 39.746 38.000 0.080 0.000 1.367 59 I HN 0.988 nan 8.210 nan 0.000 0.470 60 A N 1.232 124.139 122.820 0.144 0.000 2.436 60 A HA 0.092 4.412 4.320 -0.000 0.000 0.686 60 A C -0.469 177.219 177.584 0.172 0.000 0.140 60 A CA -0.178 51.943 52.037 0.140 0.000 0.026 60 A CB -1.294 17.762 19.000 0.093 0.000 3.974 60 A HN 1.120 nan 8.150 nan 0.000 0.548 61 S N 0.334 116.121 115.700 0.145 0.000 2.667 61 S HA 0.879 5.349 4.470 -0.000 0.000 0.304 61 S C -0.289 174.322 174.600 0.018 0.000 1.135 61 S CA 0.621 58.926 58.200 0.175 0.000 1.125 61 S CB 0.854 64.172 63.200 0.197 0.000 0.996 61 S HN 2.528 nan 8.310 nan 0.000 0.474 62 S N 2.825 118.408 115.700 -0.195 0.000 2.647 62 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 62 S C -0.627 173.768 174.600 -0.341 0.000 1.184 62 S CA -0.943 57.134 58.200 -0.205 0.000 1.025 62 S CB -0.555 62.595 63.200 -0.083 0.000 1.238 62 S HN 0.821 nan 8.310 nan 0.000 0.472 77 R N 0.957 121.512 120.500 0.091 0.000 1.150 77 R HA -0.117 4.223 4.340 -0.000 0.000 0.414 77 R C 0.618 176.993 176.300 0.124 0.000 1.364 77 R CA 0.578 56.731 56.100 0.089 0.000 1.412 77 R CB -0.910 29.432 30.300 0.071 0.000 3.826 77 R HN 0.781 nan 8.270 nan 0.000 0.481 78 S N 0.838 116.608 115.700 0.118 0.000 2.587 78 S HA -0.036 4.434 4.470 -0.000 0.000 0.257 78 S C -0.001 174.741 174.600 0.235 0.000 1.397 78 S CA 0.317 58.616 58.200 0.165 0.000 0.983 78 S CB 0.410 63.687 63.200 0.128 0.000 0.885 78 S HN 0.554 nan 8.310 nan 0.000 0.556 79 W N 1.527 122.864 121.300 0.062 0.000 2.417 79 W HA 0.523 5.183 4.660 -0.000 0.000 0.315 79 W C -0.074 176.478 176.519 0.056 0.000 1.045 79 W CA -0.998 56.392 57.345 0.074 0.000 1.221 79 W CB 0.911 30.425 29.460 0.089 0.000 1.309 79 W HN 0.642 nan 8.180 nan 0.000 0.453 80 R N 5.928 126.106 120.500 -0.537 0.000 2.500 80 R HA 0.347 4.687 4.340 -0.000 0.000 0.275 80 R C -1.713 173.947 176.300 -1.067 0.000 1.051 80 R CA -1.292 54.469 56.100 -0.565 0.000 1.088 80 R CB 0.405 30.508 30.300 -0.329 0.000 1.063 80 R HN 0.315 nan 8.270 nan 0.000 0.511 81 P HA -0.029 nan 4.420 nan 0.000 0.330 81 P C -1.672 175.398 177.300 -0.383 0.000 1.436 81 P CA -0.206 62.608 63.100 -0.478 0.000 0.845 81 P CB -0.481 31.121 31.700 -0.164 0.000 2.027 82 P HA -0.115 nan 4.420 nan 0.000 0.196 82 P C 0.845 178.070 177.300 -0.126 0.000 1.130 82 P CA 1.057 64.087 63.100 -0.118 0.000 0.860 82 P CB -0.257 31.413 31.700 -0.049 0.000 0.705 83 Q N -1.647 118.101 119.800 -0.085 0.000 2.108 83 Q HA -0.301 4.039 4.340 -0.000 0.000 0.173 83 Q C 1.602 177.566 176.000 -0.060 0.000 2.879 83 Q CA 1.720 57.480 55.803 -0.072 0.000 0.364 83 Q CB -2.246 26.438 28.738 -0.091 0.000 0.359 83 Q HN 0.410 nan 8.270 nan 0.000 0.457 84 A N 0.580 123.356 122.820 -0.073 0.000 2.310 84 A HA 0.063 4.383 4.320 -0.000 0.000 0.206 84 A C 1.666 179.230 177.584 -0.032 0.000 1.253 84 A CA 1.554 53.559 52.037 -0.054 0.000 0.768 84 A CB -0.869 18.094 19.000 -0.061 0.000 0.755 84 A HN 0.657 nan 8.150 nan 0.000 0.505 85 G N -0.757 108.027 108.800 -0.028 0.000 2.432 85 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 85 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 85 G C 0.478 175.368 174.900 -0.016 0.000 1.135 85 G CA 0.808 45.898 45.100 -0.016 0.000 0.767 85 G HN 0.491 nan 8.290 nan 0.000 0.550 86 D N 0.182 120.570 120.400 -0.021 0.000 2.551 86 D HA 0.459 5.099 4.640 -0.000 0.000 0.294 86 D C 0.336 176.622 176.300 -0.023 0.000 1.201 86 D CA -0.031 53.958 54.000 -0.019 0.000 0.941 86 D CB 0.890 41.679 40.800 -0.017 0.000 0.995 86 D HN 0.180 nan 8.370 nan 0.000 0.502 87 R N -0.728 119.758 120.500 -0.023 0.000 2.756 87 R HA 0.278 4.618 4.340 -0.000 0.000 0.273 87 R C -0.360 175.926 176.300 -0.023 0.000 1.030 87 R CA -0.761 55.323 56.100 -0.027 0.000 0.887 87 R CB 1.109 31.386 30.300 -0.038 0.000 1.274 87 R HN 0.162 nan 8.270 nan 0.000 0.461 88 S N 0.611 116.295 115.700 -0.026 0.000 2.573 88 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 88 S C 0.144 174.730 174.600 -0.023 0.000 1.346 88 S CA -0.211 57.974 58.200 -0.024 0.000 1.034 88 S CB 0.227 63.408 63.200 -0.031 0.000 0.879 88 S HN 0.439 nan 8.310 nan 0.000 0.528 89 L N 0.927 122.142 121.223 -0.013 0.000 2.435 89 L HA 0.377 4.717 4.340 -0.000 0.000 0.259 89 L C 0.713 177.594 176.870 0.018 0.000 1.563 89 L CA -0.578 54.262 54.840 -0.001 0.000 0.789 89 L CB 0.306 42.371 42.059 0.011 0.000 0.989 89 L HN 0.879 nan 8.230 nan 0.000 0.522 90 A N 0.185 123.004 122.820 -0.002 0.000 2.081 90 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 90 A C 1.193 178.849 177.584 0.120 0.000 1.374 90 A CA 0.746 52.807 52.037 0.040 0.000 1.203 90 A CB -0.625 18.364 19.000 -0.019 0.000 0.786 90 A HN 0.706 nan 8.150 nan 0.000 0.535 91 D N -0.528 119.946 120.400 0.124 0.000 2.706 91 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 91 D C -0.738 175.730 176.300 0.279 0.000 1.231 91 D CA -0.286 53.831 54.000 0.196 0.000 0.828 91 D CB -0.152 40.712 40.800 0.106 0.000 1.015 91 D HN 0.230 nan 8.370 nan 0.000 0.484 92 D N 0.900 121.466 120.400 0.278 0.000 2.813 92 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 92 D C -0.398 175.733 176.300 -0.282 0.000 1.254 92 D CA 0.452 54.426 54.000 -0.043 0.000 0.921 92 D CB -0.240 40.441 40.800 -0.198 0.000 1.118 92 D HN 0.410 nan 8.370 nan 0.000 0.450 93 Y N -0.921 119.373 120.300 -0.009 0.000 2.965 93 Y HA 0.275 4.825 4.550 -0.000 0.000 0.310 93 Y C 0.671 176.550 175.900 -0.034 0.000 1.480 93 Y CA -1.344 56.742 58.100 -0.024 0.000 1.094 93 Y CB 0.832 39.271 38.460 -0.034 0.000 1.377 93 Y HN -0.278 nan 8.280 nan 0.000 0.514 94 D N -0.348 120.112 120.400 0.099 0.000 2.650 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.265 94 D C -1.374 174.827 176.300 -0.165 0.000 1.339 94 D CA 0.383 54.370 54.000 -0.020 0.000 0.816 94 D CB 0.757 41.563 40.800 0.010 0.000 1.091 94 D HN 0.523 nan 8.370 nan 0.000 0.483 95 Y N 0.676 120.825 120.300 -0.252 0.000 2.215 95 Y HA 0.168 4.718 4.550 0.000 0.000 0.314 95 Y C -1.862 173.912 175.900 -0.209 0.000 1.246 95 Y CA -0.751 57.171 58.100 -0.296 0.000 1.321 95 Y CB 0.852 38.953 38.460 -0.598 0.000 1.293 95 Y HN -0.267 nan 8.280 nan 0.000 0.387 96 V N 6.394 126.438 119.914 0.217 0.000 2.357 96 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 96 V C -0.061 176.144 176.094 0.185 0.000 1.015 96 V CA -0.464 61.905 62.300 0.116 0.000 0.827 96 V CB 1.038 32.907 31.823 0.077 0.000 1.018 96 V HN 0.749 nan 8.190 nan 0.000 0.432 97 M N 3.316 122.975 119.600 0.098 0.000 2.527 97 M HA 0.682 5.162 4.480 -0.000 0.000 0.283 97 M C -0.943 175.522 176.300 0.274 0.000 1.188 97 M CA -0.755 54.609 55.300 0.106 0.000 0.941 97 M CB 1.762 34.246 32.600 -0.193 0.000 1.498 97 M HN 0.628 nan 8.290 nan 0.000 0.510 98 Y N -0.461 119.993 120.300 0.256 0.000 2.442 98 Y HA 0.657 5.207 4.550 0.000 0.000 0.330 98 Y C -0.913 175.171 175.900 0.308 0.000 1.100 98 Y CA -0.864 57.353 58.100 0.195 0.000 1.034 98 Y CB 1.386 39.672 38.460 -0.290 0.000 1.285 98 Y HN 0.722 nan 8.280 nan 0.000 0.440 99 G N 2.136 110.985 108.800 0.083 0.000 2.726 99 G HA2 0.585 4.545 3.960 -0.000 0.000 0.198 99 G HA3 0.585 4.545 3.960 -0.000 0.000 0.198 99 G C -1.457 173.152 174.900 -0.486 0.000 1.195 99 G CA -0.456 44.329 45.100 -0.525 0.000 0.951 99 G HN 0.604 nan 8.290 nan 0.000 0.532 100 T N -0.251 113.972 114.554 -0.551 0.000 2.883 100 T HA 0.715 5.065 4.350 -0.000 0.000 0.301 100 T C -0.570 173.776 174.700 -0.591 0.000 1.158 100 T CA 0.228 62.074 62.100 -0.423 0.000 1.007 100 T CB 1.766 70.457 68.868 -0.296 0.000 1.186 100 T HN 1.254 nan 8.240 nan 0.000 0.499 101 A N 0.843 123.262 122.820 -0.669 0.000 2.305 101 A HA 0.691 5.011 4.320 -0.000 0.000 0.322 101 A C 0.179 177.728 177.584 -0.058 0.000 1.187 101 A CA -0.741 50.876 52.037 -0.701 0.000 0.825 101 A CB 0.254 18.671 19.000 -0.972 0.000 1.164 101 A HN 1.068 nan 8.150 nan 0.000 0.498 102 Y N 0.792 120.984 120.300 -0.180 0.000 2.500 102 Y HA 0.474 5.024 4.550 0.000 0.000 0.284 102 Y C 0.813 176.716 175.900 0.005 0.000 1.118 102 Y CA -0.271 57.776 58.100 -0.089 0.000 1.241 102 Y CB 0.326 38.723 38.460 -0.105 0.000 1.171 102 Y HN 0.447 nan 8.280 nan 0.000 0.540 103 K N 0.277 120.613 120.400 -0.106 0.000 2.443 103 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 103 K C -2.113 174.652 176.600 0.274 0.000 0.972 103 K CA -0.998 55.301 56.287 0.020 0.000 0.833 103 K CB 2.015 34.371 32.500 -0.239 0.000 1.317 103 K HN 0.027 nan 8.250 nan 0.000 0.441 104 F N 1.952 121.886 119.950 -0.027 0.000 2.530 104 F HA 0.214 4.741 4.527 -0.000 0.000 0.318 104 F C 0.402 176.217 175.800 0.025 0.000 1.356 104 F CA -0.625 57.382 58.000 0.012 0.000 1.135 104 F CB 0.675 39.671 39.000 -0.007 0.000 1.315 104 F HN 0.501 nan 8.300 nan 0.000 0.549 105 E N 1.360 121.659 120.200 0.164 0.000 2.442 105 E HA -0.041 4.309 4.350 -0.000 0.000 0.262 105 E C -0.021 176.625 176.600 0.077 0.000 1.004 105 E CA 0.228 56.701 56.400 0.122 0.000 0.928 105 E CB 0.627 30.447 29.700 0.200 0.000 0.937 105 E HN 0.331 nan 8.360 nan 0.000 0.446 106 E N 4.241 124.478 120.200 0.061 0.000 2.400 106 E HA 0.142 4.492 4.350 -0.000 0.000 0.232 106 E C -1.027 175.591 176.600 0.031 0.000 0.988 106 E CA -0.465 55.960 56.400 0.042 0.000 0.823 106 E CB 0.912 30.639 29.700 0.046 0.000 1.246 106 E HN 0.329 nan 8.360 nan 0.000 0.441 107 V N 3.820 123.747 119.914 0.023 0.000 2.382 107 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 107 V C 0.402 176.505 176.094 0.016 0.000 1.069 107 V CA 0.098 62.410 62.300 0.020 0.000 1.130 107 V CB -1.420 30.410 31.823 0.011 0.000 1.165 107 V HN 0.797 nan 8.190 nan 0.000 0.483 108 S N 3.474 119.185 115.700 0.018 0.000 3.610 108 S HA -0.240 4.230 4.470 -0.000 0.000 0.853 108 S C 0.250 174.861 174.600 0.018 0.000 1.303 108 S CA 0.929 59.140 58.200 0.017 0.000 0.756 108 S CB -0.537 62.672 63.200 0.016 0.000 0.420 108 S HN 1.057 nan 8.310 nan 0.000 0.328 109 K N 0.452 120.864 120.400 0.019 0.000 1.850 109 K HA -0.221 4.099 4.320 -0.000 0.000 0.415 109 K C -0.707 175.907 176.600 0.024 0.000 1.767 109 K CA 1.708 58.008 56.287 0.021 0.000 0.759 109 K CB -1.216 31.297 32.500 0.022 0.000 1.141 109 K HN 1.029 nan 8.250 nan 0.000 0.757 110 D N 1.771 122.187 120.400 0.028 0.000 2.781 110 D HA 0.278 4.918 4.640 -0.000 0.000 0.254 110 D C -0.487 175.830 176.300 0.029 0.000 1.213 110 D CA 0.126 54.145 54.000 0.032 0.000 0.994 110 D CB -0.146 40.676 40.800 0.038 0.000 1.019 110 D HN 0.202 nan 8.370 nan 0.000 0.514 111 L N 1.750 122.984 121.223 0.019 0.000 2.462 111 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 111 L C -0.106 176.757 176.870 -0.012 0.000 1.076 111 L CA -0.418 54.425 54.840 0.005 0.000 0.920 111 L CB 1.420 43.484 42.059 0.009 0.000 1.214 111 L HN 0.066 nan 8.230 nan 0.000 0.472 112 I N 2.266 122.818 120.570 -0.030 0.000 2.428 112 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 112 I C 0.464 176.505 176.117 -0.128 0.000 1.019 112 I CA -0.260 61.008 61.300 -0.052 0.000 1.351 112 I CB 1.628 39.609 38.000 -0.032 0.000 1.412 112 I HN 0.544 nan 8.210 nan 0.000 0.513 113 A N 6.887 129.621 122.820 -0.144 0.000 2.410 113 A HA 0.611 4.931 4.320 -0.000 0.000 0.289 113 A C -0.494 176.903 177.584 -0.312 0.000 1.200 113 A CA -0.577 51.318 52.037 -0.238 0.000 0.751 113 A CB 0.912 19.786 19.000 -0.210 0.000 1.161 113 A HN 0.530 nan 8.150 nan 0.000 0.459 114 V N 0.244 119.899 119.914 -0.432 0.000 2.686 114 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 114 V C -0.676 175.217 176.094 -0.336 0.000 1.057 114 V CA -0.627 61.396 62.300 -0.462 0.000 1.012 114 V CB 0.273 31.683 31.823 -0.689 0.000 1.006 114 V HN 0.601 nan 8.190 nan 0.000 0.477 115 Y N 2.836 122.961 120.300 -0.291 0.000 2.330 115 Y HA 0.691 5.241 4.550 -0.000 0.000 0.336 115 Y C -0.370 175.419 175.900 -0.186 0.000 1.036 115 Y CA -0.303 57.596 58.100 -0.334 0.000 1.125 115 Y CB 1.565 39.532 38.460 -0.821 0.000 1.194 115 Y HN 0.658 nan 8.280 nan 0.000 0.469 116 Y N 0.647 120.989 120.300 0.070 0.000 2.524 116 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 116 Y C -0.228 175.823 175.900 0.251 0.000 1.012 116 Y CA -0.927 57.246 58.100 0.122 0.000 1.068 116 Y CB 2.496 40.971 38.460 0.025 0.000 1.249 116 Y HN 0.447 nan 8.280 nan 0.000 0.468 117 S N 2.904 118.562 115.700 -0.071 0.000 2.736 117 S HA 0.582 5.052 4.470 -0.000 0.000 0.285 117 S C -1.867 172.449 174.600 -0.474 0.000 1.163 117 S CA -0.512 57.586 58.200 -0.170 0.000 1.025 117 S CB -0.066 62.893 63.200 -0.401 0.000 1.030 117 S HN 0.401 nan 8.310 nan 0.000 0.486 118 F N 3.797 123.757 119.950 0.017 0.000 2.293 118 F HA 0.512 5.039 4.527 -0.000 0.000 0.370 118 F C 1.583 177.340 175.800 -0.072 0.000 1.090 118 F CA -0.034 57.951 58.000 -0.026 0.000 1.133 118 F CB 1.015 40.034 39.000 0.030 0.000 1.360 118 F HN 0.875 nan 8.300 nan 0.000 0.489 119 G N 2.062 110.822 108.800 -0.067 0.000 2.693 119 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.240 119 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.240 119 G C 1.178 176.036 174.900 -0.070 0.000 1.102 119 G CA 0.716 45.764 45.100 -0.085 0.000 0.694 119 G HN 1.428 nan 8.290 nan 0.000 0.531 120 G N -1.327 107.464 108.800 -0.015 0.000 4.616 120 G HA2 0.363 4.323 3.960 -0.000 0.000 0.214 120 G HA3 0.363 4.323 3.960 -0.000 0.000 0.214 120 G C 0.063 174.992 174.900 0.048 0.000 0.653 120 G CA 0.135 45.224 45.100 -0.018 0.000 0.816 120 G HN 0.729 nan 8.290 nan 0.000 0.601 121 L N 2.490 123.790 121.223 0.128 0.000 2.282 121 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 121 L C 0.455 177.495 176.870 0.285 0.000 1.033 121 L CA -0.709 54.247 54.840 0.195 0.000 0.807 121 L CB 1.567 43.748 42.059 0.204 0.000 1.209 121 L HN -0.035 nan 8.230 nan 0.000 0.423 122 L N 3.342 124.713 121.223 0.246 0.000 2.567 122 L HA 0.658 4.998 4.340 -0.000 0.000 0.238 122 L C -0.098 176.957 176.870 0.308 0.000 1.168 122 L CA -0.595 54.428 54.840 0.305 0.000 0.817 122 L CB 1.241 43.472 42.059 0.287 0.000 1.409 122 L HN 0.647 nan 8.230 nan 0.000 0.502 123 M N 0.588 120.358 119.600 0.283 0.000 2.569 123 M HA 0.351 4.831 4.480 -0.000 0.000 0.287 123 M C -2.012 174.273 176.300 -0.025 0.000 1.130 123 M CA -0.527 54.858 55.300 0.142 0.000 0.885 123 M CB 2.165 34.912 32.600 0.244 0.000 1.759 123 M HN 0.568 nan 8.290 nan 0.000 0.515 124 R N 3.425 123.815 120.500 -0.185 0.000 2.514 124 R HA 0.716 5.056 4.340 -0.000 0.000 0.296 124 R C -2.297 173.797 176.300 -0.343 0.000 1.012 124 R CA -0.633 55.230 56.100 -0.395 0.000 0.897 124 R CB 1.905 31.933 30.300 -0.454 0.000 1.184 124 R HN 0.734 nan 8.270 nan 0.000 0.440 125 L N 2.222 123.217 121.223 -0.381 0.000 2.322 125 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 125 L C -0.976 175.717 176.870 -0.296 0.000 1.012 125 L CA -0.195 54.434 54.840 -0.352 0.000 0.815 125 L CB 1.945 43.721 42.059 -0.473 0.000 1.295 125 L HN 0.769 nan 8.230 nan 0.000 0.438 126 E N 1.041 121.125 120.200 -0.194 0.000 2.372 126 E HA 0.645 4.995 4.350 -0.000 0.000 0.279 126 E C -0.720 175.834 176.600 -0.076 0.000 0.946 126 E CA 0.078 56.394 56.400 -0.139 0.000 0.769 126 E CB 1.872 31.518 29.700 -0.091 0.000 1.230 126 E HN 0.834 nan 8.360 nan 0.000 0.442 127 G N 2.361 111.113 108.800 -0.080 0.000 2.060 127 G HA2 0.028 3.988 3.960 -0.000 0.000 0.060 127 G HA3 0.028 3.988 3.960 -0.000 0.000 0.060 127 G C -0.578 174.300 174.900 -0.035 0.000 0.724 127 G CA 0.120 45.204 45.100 -0.025 0.000 1.129 127 G HN 0.579 nan 8.290 nan 0.000 0.374 128 N N -1.003 117.626 118.700 -0.118 0.000 3.834 128 N HA -0.035 4.705 4.740 -0.000 0.000 0.110 128 N C -0.226 175.331 175.510 0.078 0.000 0.844 128 N CA 0.819 53.854 53.050 -0.025 0.000 3.229 128 N CB -0.617 37.904 38.487 0.057 0.000 1.247 128 N HN 0.959 nan 8.380 nan 0.000 0.810 129 Y N -0.998 119.349 120.300 0.078 0.000 2.791 129 Y HA 0.518 5.068 4.550 0.000 0.000 0.263 129 Y C 0.054 176.015 175.900 0.100 0.000 1.089 129 Y CA -0.509 57.640 58.100 0.082 0.000 1.253 129 Y CB -0.086 38.418 38.460 0.073 0.000 1.360 129 Y HN -0.087 nan 8.280 nan 0.000 0.569 130 R N 1.238 121.753 120.500 0.026 0.000 4.048 130 R HA 0.310 4.650 4.340 -0.000 0.000 0.290 130 R C 0.449 176.814 176.300 0.107 0.000 1.519 130 R CA -0.151 56.013 56.100 0.107 0.000 1.446 130 R CB -0.598 29.741 30.300 0.064 0.000 1.455 130 R HN 0.273 nan 8.270 nan 0.000 0.706 131 N N 0.486 119.255 118.700 0.116 0.000 2.188 131 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 131 N C 0.820 176.393 175.510 0.105 0.000 1.018 131 N CA 1.243 54.356 53.050 0.106 0.000 0.858 131 N CB 0.274 38.818 38.487 0.095 0.000 0.989 131 N HN 0.343 nan 8.380 nan 0.000 0.426 132 L N -0.136 121.150 121.223 0.106 0.000 2.906 132 L HA 0.222 4.562 4.340 -0.000 0.000 0.255 132 L C 1.178 178.113 176.870 0.108 0.000 1.166 132 L CA -0.149 54.747 54.840 0.094 0.000 0.977 132 L CB 0.216 42.322 42.059 0.078 0.000 1.313 132 L HN -0.012 nan 8.230 nan 0.000 0.549 133 N N 0.166 118.944 118.700 0.131 0.000 2.433 133 N HA -0.014 4.726 4.740 -0.000 0.000 0.213 133 N C 0.759 176.365 175.510 0.159 0.000 1.032 133 N CA 0.358 53.495 53.050 0.146 0.000 1.047 133 N CB 0.009 38.602 38.487 0.178 0.000 1.293 133 N HN 0.088 nan 8.380 nan 0.000 0.524 134 N N 3.024 121.823 118.700 0.165 0.000 2.383 134 N HA -0.031 4.709 4.740 -0.000 0.000 0.295 134 N C -0.313 175.372 175.510 0.291 0.000 1.281 134 N CA 0.096 53.261 53.050 0.192 0.000 1.048 134 N CB -0.448 38.096 38.487 0.094 0.000 1.455 134 N HN 0.226 nan 8.380 nan 0.000 0.488 135 L N 2.629 123.998 121.223 0.244 0.000 2.479 135 L HA 0.004 4.344 4.340 -0.000 0.000 0.270 135 L C 1.565 178.603 176.870 0.280 0.000 1.236 135 L CA 0.206 55.167 54.840 0.202 0.000 0.823 135 L CB 0.438 42.580 42.059 0.139 0.000 1.098 135 L HN 0.317 nan 8.230 nan 0.000 0.500 136 K N 0.545 120.981 120.400 0.060 0.000 2.410 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 136 K C 0.032 176.609 176.600 -0.038 0.000 1.023 136 K CA -0.126 56.090 56.287 -0.119 0.000 1.149 136 K CB 0.241 32.356 32.500 -0.642 0.000 0.859 136 K HN 0.516 nan 8.250 nan 0.000 0.514 137 Q N 1.189 121.012 119.800 0.039 0.000 2.535 137 Q HA -0.049 4.291 4.340 -0.000 0.000 0.228 137 Q C 1.180 177.199 176.000 0.032 0.000 1.062 137 Q CA 0.111 55.934 55.803 0.034 0.000 0.967 137 Q CB 0.650 29.431 28.738 0.071 0.000 1.273 137 Q HN 0.250 nan 8.270 nan 0.000 0.554 138 E N 1.424 121.637 120.200 0.022 0.000 2.006 138 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 138 E C -0.141 176.513 176.600 0.090 0.000 0.993 138 E CA 0.387 56.782 56.400 -0.007 0.000 0.808 138 E CB 0.065 29.755 29.700 -0.017 0.000 0.764 138 E HN 0.488 nan 8.360 nan 0.000 0.449 139 N N 0.852 119.676 118.700 0.207 0.000 2.206 139 N HA 0.040 4.780 4.740 -0.000 0.000 0.226 139 N C -0.498 175.208 175.510 0.328 0.000 1.272 139 N CA 1.490 54.756 53.050 0.361 0.000 0.863 139 N CB 0.603 39.219 38.487 0.216 0.000 1.092 139 N HN 0.471 nan 8.380 nan 0.000 0.440 140 A N 0.918 123.917 122.820 0.298 0.000 0.791 140 A HA 0.121 4.441 4.320 -0.000 0.000 0.178 140 A C -1.672 176.144 177.584 0.386 0.000 1.081 140 A CA -0.760 51.500 52.037 0.373 0.000 0.850 140 A CB -1.287 18.063 19.000 0.583 0.000 0.345 140 A HN 0.447 nan 8.150 nan 0.000 0.449 141 Y N 1.275 121.633 120.300 0.096 0.000 2.335 141 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 141 Y C 0.654 176.589 175.900 0.059 0.000 1.094 141 Y CA -0.270 57.886 58.100 0.092 0.000 1.253 141 Y CB 0.919 39.332 38.460 -0.079 0.000 1.203 141 Y HN 0.709 nan 8.280 nan 0.000 0.508 142 L N 4.259 125.573 121.223 0.151 0.000 2.379 142 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 142 L C -1.278 175.471 176.870 -0.203 0.000 1.084 142 L CA -0.526 54.242 54.840 -0.119 0.000 0.802 142 L CB 0.872 42.657 42.059 -0.457 0.000 1.175 142 L HN 0.501 nan 8.230 nan 0.000 0.448 143 L N 4.941 125.983 121.223 -0.300 0.000 2.445 143 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 143 L C -1.024 175.670 176.870 -0.292 0.000 0.974 143 L CA -0.135 54.415 54.840 -0.482 0.000 0.822 143 L CB 1.891 43.280 42.059 -1.116 0.000 1.339 143 L HN 0.387 nan 8.230 nan 0.000 0.409 144 I N 2.204 122.694 120.570 -0.134 0.000 2.656 144 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 144 I C -0.797 175.401 176.117 0.135 0.000 1.144 144 I CA -0.639 60.666 61.300 0.008 0.000 1.038 144 I CB 2.413 40.262 38.000 -0.250 0.000 1.244 144 I HN 0.737 nan 8.210 nan 0.000 0.420 145 R N 4.818 125.427 120.500 0.181 0.000 2.836 145 R HA 0.867 5.207 4.340 -0.000 0.000 0.269 145 R C -0.859 175.506 176.300 0.107 0.000 1.010 145 R CA -0.781 55.374 56.100 0.092 0.000 0.930 145 R CB 2.088 32.357 30.300 -0.051 0.000 1.218 145 R HN 0.680 nan 8.270 nan 0.000 0.473 146 R N 0.000 120.570 120.500 0.116 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.184 56.100 0.141 0.000 0.921 146 R CB 0.000 30.355 30.300 0.092 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535