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 3k1f_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNXXXXXXX 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 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.221 63.200 0.036 0.000 0.593 3 N N 1.299 120.030 118.700 0.052 0.000 2.352 3 N HA 0.613 5.353 4.740 0.000 0.000 0.291 3 N C -1.473 174.079 175.510 0.069 0.000 1.040 3 N CA 0.005 53.089 53.050 0.057 0.000 0.864 3 N CB 2.167 40.688 38.487 0.057 0.000 1.440 3 N HN 0.342 nan 8.380 nan 0.000 0.483 4 T N 3.255 117.849 114.554 0.067 0.000 2.919 4 T HA 0.206 4.556 4.350 0.000 0.000 0.302 4 T C 1.128 175.884 174.700 0.093 0.000 1.031 4 T CA 0.024 62.170 62.100 0.077 0.000 1.127 4 T CB 0.499 69.410 68.868 0.071 0.000 0.952 4 T HN 0.414 nan 8.240 nan 0.000 0.540 5 L N 1.843 123.138 121.223 0.120 0.000 2.858 5 L HA 0.516 4.856 4.340 0.000 0.000 0.251 5 L C -0.369 176.650 176.870 0.249 0.000 1.149 5 L CA -0.045 54.886 54.840 0.152 0.000 0.955 5 L CB 0.319 42.463 42.059 0.142 0.000 1.289 5 L HN 0.522 nan 8.230 nan 0.000 0.542 6 F N -0.099 119.881 119.950 0.050 0.000 2.704 6 F HA 0.388 4.915 4.527 0.000 0.000 0.312 6 F C -1.970 173.882 175.800 0.086 0.000 1.108 6 F CA -1.038 57.004 58.000 0.071 0.000 1.005 6 F CB 1.690 40.717 39.000 0.046 0.000 1.277 6 F HN -0.139 nan 8.300 nan 0.000 0.445 7 D N 3.641 123.757 120.400 -0.474 0.000 2.861 7 D HA 0.430 5.070 4.640 0.000 0.000 0.216 7 D C -2.148 173.930 176.300 -0.370 0.000 1.323 7 D CA -0.075 53.798 54.000 -0.212 0.000 0.917 7 D CB 1.257 42.018 40.800 -0.064 0.000 1.582 7 D HN 0.574 nan 8.370 nan 0.000 0.576 8 D N 2.365 122.724 120.400 -0.068 0.000 2.694 8 D HA 0.311 4.951 4.640 0.000 0.000 0.260 8 D C -1.471 174.902 176.300 0.121 0.000 1.250 8 D CA -0.439 53.528 54.000 -0.055 0.000 0.763 8 D CB 1.634 42.330 40.800 -0.173 0.000 1.311 8 D HN 0.321 nan 8.370 nan 0.000 0.420 9 I N 2.107 122.650 120.570 -0.045 0.000 2.362 9 I HA 0.421 4.591 4.170 0.000 0.000 0.289 9 I C -0.400 175.681 176.117 -0.060 0.000 0.994 9 I CA -0.324 61.014 61.300 0.065 0.000 1.158 9 I CB 0.997 39.021 38.000 0.040 0.000 1.315 9 I HN 0.127 nan 8.210 nan 0.000 0.451 10 F N 3.313 123.314 119.950 0.085 0.000 2.557 10 F HA 0.627 5.154 4.527 0.000 0.000 0.336 10 F C 0.196 176.029 175.800 0.055 0.000 1.058 10 F CA -0.696 57.347 58.000 0.072 0.000 0.988 10 F CB 1.269 40.313 39.000 0.074 0.000 1.275 10 F HN 0.333 nan 8.300 nan 0.000 0.488 11 Q N 1.004 120.948 119.800 0.241 0.000 2.337 11 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 11 Q C -1.620 174.453 176.000 0.122 0.000 1.043 11 Q CA -0.780 55.108 55.803 0.142 0.000 0.794 11 Q CB 2.503 31.294 28.738 0.087 0.000 1.281 11 Q HN 0.532 nan 8.270 nan 0.000 0.446 12 V N 3.009 122.975 119.914 0.087 0.000 2.479 12 V HA -0.001 4.119 4.120 0.000 0.000 0.281 12 V C 1.091 177.214 176.094 0.047 0.000 1.031 12 V CA 0.581 62.916 62.300 0.059 0.000 1.038 12 V CB 1.044 32.892 31.823 0.041 0.000 0.981 12 V HN 0.905 nan 8.190 nan 0.000 0.478 13 S N 3.365 119.090 115.700 0.043 0.000 2.404 13 S HA 0.118 4.588 4.470 0.000 0.000 0.223 13 S C 0.622 175.237 174.600 0.025 0.000 1.040 13 S CA 0.507 58.727 58.200 0.035 0.000 0.957 13 S CB 0.160 63.382 63.200 0.036 0.000 0.826 13 S HN 0.849 nan 8.310 nan 0.000 0.491 14 E N 0.154 120.367 120.200 0.022 0.000 2.352 14 E HA 0.381 4.731 4.350 0.000 0.000 0.280 14 E C -1.981 174.628 176.600 0.015 0.000 0.930 14 E CA -0.492 55.918 56.400 0.017 0.000 0.765 14 E CB 2.366 32.076 29.700 0.018 0.000 1.219 14 E HN 0.096 nan 8.360 nan 0.000 0.434 15 V N 3.024 122.946 119.914 0.014 0.000 2.333 15 V HA 0.236 4.356 4.120 0.000 0.000 0.274 15 V C -0.461 175.646 176.094 0.022 0.000 1.028 15 V CA -0.480 61.828 62.300 0.014 0.000 0.851 15 V CB 1.138 32.966 31.823 0.008 0.000 1.000 15 V HN 0.588 nan 8.190 nan 0.000 0.456 16 D N 6.834 127.251 120.400 0.029 0.000 2.472 16 D HA 0.445 5.085 4.640 0.000 0.000 0.234 16 D C -2.585 173.759 176.300 0.072 0.000 1.088 16 D CA -1.514 52.511 54.000 0.043 0.000 0.882 16 D CB 1.732 42.556 40.800 0.040 0.000 1.037 16 D HN 0.325 nan 8.370 nan 0.000 0.520 17 P HA 0.264 nan 4.420 nan 0.000 0.238 17 P C 0.365 177.743 177.300 0.131 0.000 1.758 17 P CA -0.614 62.566 63.100 0.134 0.000 1.142 17 P CB 1.047 32.808 31.700 0.101 0.000 1.722 18 G N 3.544 112.449 108.800 0.176 0.000 2.726 18 G HA2 -0.077 3.883 3.960 0.000 0.000 0.283 18 G HA3 -0.077 3.883 3.960 0.000 0.000 0.283 18 G C 0.833 175.645 174.900 -0.147 0.000 0.689 18 G CA -0.269 44.862 45.100 0.052 0.000 2.087 18 G HN 0.442 nan 8.290 nan 0.000 0.546 19 R N -0.457 119.981 120.500 -0.102 0.000 3.946 19 R HA -0.203 4.137 4.340 0.000 0.000 0.329 19 R C -0.759 175.434 176.300 -0.179 0.000 1.209 19 R CA 0.864 56.876 56.100 -0.147 0.000 0.909 19 R CB -1.917 28.274 30.300 -0.182 0.000 1.355 19 R HN 0.661 nan 8.270 nan 0.000 0.539 20 Y N 0.077 120.383 120.300 0.010 0.000 2.320 20 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 20 Y C 1.623 177.530 175.900 0.012 0.000 1.055 20 Y CA -0.600 57.507 58.100 0.012 0.000 1.143 20 Y CB 0.923 39.393 38.460 0.016 0.000 1.193 20 Y HN -0.043 nan 8.280 nan 0.000 0.477 21 N N 2.045 120.855 118.700 0.185 0.000 2.325 21 N HA 0.015 4.755 4.740 0.000 0.000 0.182 21 N C 0.659 176.224 175.510 0.090 0.000 1.088 21 N CA 0.550 53.662 53.050 0.103 0.000 0.879 21 N CB 0.456 38.984 38.487 0.070 0.000 0.983 21 N HN 0.624 nan 8.380 nan 0.000 0.471 22 K N 0.075 120.539 120.400 0.106 0.000 2.435 22 K HA 0.263 4.583 4.320 0.000 0.000 0.199 22 K C -0.234 176.383 176.600 0.027 0.000 1.153 22 K CA 0.175 56.497 56.287 0.057 0.000 0.974 22 K CB 1.708 34.235 32.500 0.044 0.000 0.997 22 K HN -0.161 nan 8.250 nan 0.000 0.547 23 V N 1.222 121.133 119.914 -0.004 0.000 2.588 23 V HA 0.265 4.385 4.120 0.000 0.000 0.304 23 V C -0.951 175.124 176.094 -0.031 0.000 1.042 23 V CA -0.801 61.444 62.300 -0.091 0.000 0.877 23 V CB 1.916 33.572 31.823 -0.278 0.000 0.996 23 V HN 0.166 nan 8.190 nan 0.000 0.425 24 C N 4.758 124.053 119.300 -0.007 0.000 2.408 24 C HA 0.539 4.999 4.460 0.000 0.000 0.321 24 C C 0.315 175.304 174.990 -0.003 0.000 1.245 24 C CA -0.949 58.082 59.018 0.022 0.000 1.523 24 C CB 1.293 29.051 27.740 0.031 0.000 2.178 24 C HN 0.905 nan 8.230 nan 0.000 0.488 25 R N 2.553 123.063 120.500 0.016 0.000 2.210 25 R HA 0.508 4.848 4.340 0.000 0.000 0.338 25 R C -0.751 175.547 176.300 -0.004 0.000 1.062 25 R CA -0.311 55.790 56.100 0.002 0.000 0.902 25 R CB 0.197 30.513 30.300 0.027 0.000 1.050 25 R HN 0.734 nan 8.270 nan 0.000 0.461 26 I N 3.328 123.880 120.570 -0.030 0.000 2.371 26 I HA 0.093 4.263 4.170 0.000 0.000 0.290 26 I C -0.349 175.749 176.117 -0.032 0.000 1.028 26 I CA -0.104 61.179 61.300 -0.029 0.000 1.345 26 I CB 1.346 39.320 38.000 -0.043 0.000 1.407 26 I HN 0.539 nan 8.210 nan 0.000 0.501 27 E N 6.114 126.308 120.200 -0.009 0.000 2.081 27 E HA 0.739 5.089 4.350 0.000 0.000 0.276 27 E C -1.301 175.312 176.600 0.020 0.000 0.950 27 E CA -0.368 56.032 56.400 -0.000 0.000 0.776 27 E CB 0.990 30.697 29.700 0.011 0.000 1.094 27 E HN 0.615 nan 8.360 nan 0.000 0.402 28 A N 2.736 125.574 122.820 0.029 0.000 2.515 28 A HA 0.894 5.214 4.320 0.000 0.000 0.298 28 A C -1.261 176.450 177.584 0.211 0.000 1.059 28 A CA -0.259 51.841 52.037 0.105 0.000 0.698 28 A CB 1.681 20.737 19.000 0.093 0.000 1.289 28 A HN 0.629 nan 8.150 nan 0.000 0.404 29 A N 0.398 123.377 122.820 0.265 0.000 2.380 29 A HA 0.846 5.166 4.320 0.000 0.000 0.315 29 A C 0.298 177.994 177.584 0.186 0.000 1.101 29 A CA 0.001 52.192 52.037 0.256 0.000 0.771 29 A CB 1.243 20.315 19.000 0.119 0.000 1.287 29 A HN 1.800 nan 8.150 nan 0.000 0.436 30 S N -0.544 115.111 115.700 -0.076 0.000 2.600 30 S HA 0.298 4.768 4.470 0.000 0.000 0.265 30 S C 1.123 175.600 174.600 -0.205 0.000 1.325 30 S CA 0.516 58.434 58.200 -0.470 0.000 1.002 30 S CB 0.429 63.331 63.200 -0.497 0.000 0.921 30 S HN 0.713 nan 8.310 nan 0.000 0.554 31 T N 2.352 116.777 114.554 -0.215 0.000 3.010 31 T HA 0.018 4.368 4.350 0.000 0.000 0.252 31 T C 1.816 176.452 174.700 -0.107 0.000 1.047 31 T CA 1.143 63.176 62.100 -0.110 0.000 1.140 31 T CB -0.496 68.323 68.868 -0.080 0.000 0.885 31 T HN 0.735 nan 8.240 nan 0.000 0.464 32 T N 1.414 115.881 114.554 -0.145 0.000 2.896 32 T HA 0.094 4.444 4.350 0.000 0.000 0.263 32 T C 0.688 175.318 174.700 -0.116 0.000 1.050 32 T CA 0.716 62.737 62.100 -0.131 0.000 1.140 32 T CB -0.000 68.772 68.868 -0.159 0.000 0.877 32 T HN 0.206 nan 8.240 nan 0.000 0.457 33 Q N 1.266 121.001 119.800 -0.108 0.000 2.316 33 Q HA 0.347 4.687 4.340 0.000 0.000 0.264 33 Q C -1.012 174.975 176.000 -0.022 0.000 0.987 33 Q CA -0.354 55.414 55.803 -0.057 0.000 0.852 33 Q CB 1.414 30.146 28.738 -0.011 0.000 1.287 33 Q HN 0.016 nan 8.270 nan 0.000 0.448 34 D N 2.592 122.986 120.400 -0.008 0.000 2.881 34 D HA 0.034 4.674 4.640 0.000 0.000 0.240 34 D C 0.195 176.511 176.300 0.027 0.000 1.249 34 D CA 0.235 54.238 54.000 0.006 0.000 0.839 34 D CB 0.285 41.085 40.800 -0.000 0.000 1.042 34 D HN 0.548 nan 8.370 nan 0.000 0.475 35 Q N -2.415 117.413 119.800 0.048 0.000 1.687 35 Q HA 0.076 4.416 4.340 0.000 0.000 0.173 35 Q C 0.203 176.262 176.000 0.099 0.000 0.704 35 Q CA -0.321 55.524 55.803 0.069 0.000 0.762 35 Q CB -0.545 28.236 28.738 0.072 0.000 1.202 35 Q HN 0.100 nan 8.270 nan 0.000 0.384 36 C N 3.418 122.791 119.300 0.123 0.000 2.492 36 C HA 0.503 4.963 4.460 0.000 0.000 0.362 36 C C -0.117 175.001 174.990 0.214 0.000 1.207 36 C CA -0.120 59.010 59.018 0.187 0.000 1.626 36 C CB -0.990 26.884 27.740 0.224 0.000 2.239 36 C HN 0.327 nan 8.230 nan 0.000 0.547 37 K N 3.442 123.950 120.400 0.179 0.000 2.090 37 K HA 0.789 5.109 4.320 0.000 0.000 0.249 37 K C -0.987 175.689 176.600 0.128 0.000 0.995 37 K CA -0.669 55.704 56.287 0.142 0.000 0.914 37 K CB 1.400 33.929 32.500 0.048 0.000 1.057 37 K HN 0.497 nan 8.250 nan 0.000 0.462 38 L N 0.366 121.608 121.223 0.032 0.000 2.641 38 L HA 0.274 4.614 4.340 0.000 0.000 0.261 38 L C -1.712 175.078 176.870 -0.133 0.000 0.926 38 L CA 0.069 54.824 54.840 -0.142 0.000 0.917 38 L CB 2.318 44.129 42.059 -0.413 0.000 1.361 38 L HN 0.560 nan 8.230 nan 0.000 0.417 39 T N 5.768 120.226 114.554 -0.160 0.000 2.892 39 T HA 0.669 5.019 4.350 0.000 0.000 0.311 39 T C -1.235 173.391 174.700 -0.122 0.000 1.033 39 T CA -0.180 61.849 62.100 -0.117 0.000 0.991 39 T CB 0.929 69.739 68.868 -0.097 0.000 0.981 39 T HN 0.521 nan 8.240 nan 0.000 0.457 40 L N 2.807 123.959 121.223 -0.119 0.000 2.410 40 L HA 0.612 4.952 4.340 0.000 0.000 0.270 40 L C -1.094 175.715 176.870 -0.102 0.000 0.983 40 L CA -0.452 54.317 54.840 -0.118 0.000 0.822 40 L CB 1.699 43.631 42.059 -0.212 0.000 1.285 40 L HN 0.360 nan 8.230 nan 0.000 0.409 41 D N 5.395 125.757 120.400 -0.064 0.000 2.348 41 D HA 0.408 5.048 4.640 0.000 0.000 0.253 41 D C -0.471 175.749 176.300 -0.133 0.000 1.161 41 D CA 0.605 54.564 54.000 -0.068 0.000 0.876 41 D CB 1.434 42.218 40.800 -0.028 0.000 1.160 41 D HN 0.456 nan 8.370 nan 0.000 0.459 42 I N 2.197 122.713 120.570 -0.089 0.000 2.608 42 I HA 0.083 4.253 4.170 0.000 0.000 0.295 42 I C 0.272 176.461 176.117 0.119 0.000 1.049 42 I CA -0.890 60.389 61.300 -0.034 0.000 1.063 42 I CB 2.105 40.080 38.000 -0.043 0.000 1.248 42 I HN 0.123 nan 8.210 nan 0.000 0.424 43 N N 5.143 124.016 118.700 0.288 0.000 2.421 43 N HA 0.028 4.768 4.740 0.000 0.000 0.260 43 N C 0.537 176.159 175.510 0.186 0.000 1.173 43 N CA 0.359 53.512 53.050 0.171 0.000 0.960 43 N CB 1.350 39.906 38.487 0.114 0.000 1.273 43 N HN 0.516 nan 8.380 nan 0.000 0.497 44 V N 3.658 123.639 119.914 0.111 0.000 2.809 44 V HA -0.099 4.021 4.120 0.000 0.000 0.256 44 V C 2.060 178.183 176.094 0.049 0.000 1.080 44 V CA 1.521 63.867 62.300 0.078 0.000 1.102 44 V CB -0.318 31.533 31.823 0.047 0.000 0.705 44 V HN 0.687 nan 8.190 nan 0.000 0.475 45 E N -0.607 119.621 120.200 0.046 0.000 2.072 45 E HA -0.173 4.177 4.350 0.000 0.000 0.191 45 E C 2.142 178.758 176.600 0.026 0.000 0.985 45 E CA 1.355 57.772 56.400 0.028 0.000 0.801 45 E CB 0.022 29.736 29.700 0.024 0.000 0.750 45 E HN 0.582 nan 8.360 nan 0.000 0.452 46 L N -0.684 120.561 121.223 0.037 0.000 2.056 46 L HA 0.010 4.350 4.340 0.000 0.000 0.202 46 L C 0.721 177.649 176.870 0.098 0.000 1.086 46 L CA 0.482 55.341 54.840 0.031 0.000 0.758 46 L CB 0.174 42.215 42.059 -0.029 0.000 0.912 46 L HN 0.071 nan 8.230 nan 0.000 0.446 47 F N 2.231 122.167 119.950 -0.022 0.000 2.310 47 F HA 0.401 4.928 4.527 0.000 0.000 0.365 47 F C -2.391 173.467 175.800 0.097 0.000 1.080 47 F CA -3.097 54.932 58.000 0.047 0.000 1.187 47 F CB 0.479 39.535 39.000 0.094 0.000 1.465 47 F HN -0.150 nan 8.300 nan 0.000 0.496 48 P HA 0.192 nan 4.420 nan 0.000 0.282 48 P C -0.956 176.121 177.300 -0.373 0.000 1.274 48 P CA -0.083 62.893 63.100 -0.207 0.000 0.770 48 P CB 1.295 32.920 31.700 -0.125 0.000 0.867 49 V N 2.901 122.677 119.914 -0.230 0.000 2.539 49 V HA 0.716 4.836 4.120 0.000 0.000 0.292 49 V C 0.592 176.631 176.094 -0.091 0.000 1.045 49 V CA -0.786 61.404 62.300 -0.184 0.000 0.945 49 V CB 1.191 32.987 31.823 -0.045 0.000 0.993 49 V HN 0.636 nan 8.190 nan 0.000 0.464 50 A N 3.010 125.786 122.820 -0.073 0.000 2.299 50 A HA 0.931 5.251 4.320 0.000 0.000 0.332 50 A C 0.265 177.842 177.584 -0.011 0.000 1.131 50 A CA -0.314 51.700 52.037 -0.038 0.000 0.844 50 A CB 1.169 20.145 19.000 -0.040 0.000 1.251 50 A HN 1.378 nan 8.150 nan 0.000 0.486 51 A N 0.637 123.456 122.820 -0.002 0.000 2.407 51 A HA 0.499 4.819 4.320 0.000 0.000 0.248 51 A C 0.110 177.703 177.584 0.014 0.000 1.082 51 A CA -0.047 51.995 52.037 0.009 0.000 0.785 51 A CB -0.140 18.866 19.000 0.009 0.000 1.020 51 A HN 1.311 nan 8.150 nan 0.000 0.489 52 Q N -0.063 119.751 119.800 0.024 0.000 2.457 52 Q HA -0.181 4.159 4.340 0.000 0.000 0.333 52 Q C -1.189 174.829 176.000 0.030 0.000 1.448 52 Q CA 1.523 57.343 55.803 0.028 0.000 0.891 52 Q CB -1.752 26.999 28.738 0.020 0.000 1.142 52 Q HN 0.837 nan 8.270 nan 0.000 0.375 53 D N 0.130 120.556 120.400 0.043 0.000 2.629 53 D HA 0.345 4.985 4.640 0.000 0.000 0.250 53 D C -0.547 175.800 176.300 0.079 0.000 1.126 53 D CA -0.277 53.754 54.000 0.051 0.000 0.852 53 D CB 1.051 41.877 40.800 0.044 0.000 1.335 53 D HN 0.211 nan 8.370 nan 0.000 0.518 54 S N 2.493 118.239 115.700 0.077 0.000 2.422 54 S HA 0.546 5.016 4.470 0.000 0.000 0.283 54 S C -0.517 174.156 174.600 0.123 0.000 1.163 54 S CA -0.639 57.617 58.200 0.092 0.000 1.054 54 S CB 0.033 63.273 63.200 0.066 0.000 0.967 54 S HN 0.321 nan 8.310 nan 0.000 0.499 55 L N 3.196 124.518 121.223 0.165 0.000 2.381 55 L HA 0.452 4.792 4.340 0.000 0.000 0.274 55 L C 0.167 177.179 176.870 0.237 0.000 0.988 55 L CA -0.541 54.416 54.840 0.195 0.000 0.824 55 L CB 2.295 44.472 42.059 0.198 0.000 1.263 55 L HN 0.575 nan 8.230 nan 0.000 0.410 56 T N 2.079 116.768 114.554 0.224 0.000 2.884 56 T HA 0.493 4.843 4.350 0.000 0.000 0.298 56 T C -0.135 174.738 174.700 0.288 0.000 0.998 56 T CA -0.338 61.922 62.100 0.267 0.000 1.124 56 T CB 1.188 70.207 68.868 0.252 0.000 0.931 56 T HN 0.231 nan 8.240 nan 0.000 0.531 57 V N 3.480 123.591 119.914 0.329 0.000 2.531 57 V HA 0.548 4.668 4.120 0.000 0.000 0.301 57 V C -0.028 176.229 176.094 0.272 0.000 1.034 57 V CA -0.689 61.743 62.300 0.220 0.000 0.865 57 V CB 2.219 34.101 31.823 0.098 0.000 0.995 57 V HN 1.007 nan 8.190 nan 0.000 0.424 58 T N 5.358 119.950 114.554 0.064 0.000 2.886 58 T HA 0.597 4.948 4.350 0.000 0.000 0.292 58 T C 0.712 175.408 174.700 -0.007 0.000 1.012 58 T CA -0.265 61.870 62.100 0.058 0.000 0.982 58 T CB 1.987 70.780 68.868 -0.124 0.000 1.018 58 T HN 0.357 nan 8.240 nan 0.000 0.451 59 I N 1.857 122.481 120.570 0.089 0.000 2.883 59 I HA 0.407 4.577 4.170 0.000 0.000 0.230 59 I C 1.245 177.380 176.117 0.030 0.000 1.052 59 I CA 0.340 61.635 61.300 -0.009 0.000 1.434 59 I CB -0.352 37.613 38.000 -0.058 0.000 1.269 59 I HN 0.874 nan 8.210 nan 0.000 0.436 60 A N 0.647 123.515 122.820 0.081 0.000 2.592 60 A HA -0.185 4.135 4.320 0.000 0.000 0.681 60 A C 1.130 178.803 177.584 0.148 0.000 0.230 60 A CA 0.465 52.563 52.037 0.101 0.000 0.108 60 A CB -1.320 17.725 19.000 0.074 0.000 3.942 60 A HN 0.593 nan 8.150 nan 0.000 0.546 61 S N 0.733 116.526 115.700 0.156 0.000 2.321 61 S HA 0.342 4.812 4.470 0.000 0.000 0.188 61 S C 1.657 176.454 174.600 0.328 0.000 1.080 61 S CA 1.462 59.784 58.200 0.204 0.000 1.198 61 S CB -0.765 62.526 63.200 0.151 0.000 0.926 61 S HN 2.260 nan 8.310 nan 0.000 0.426 62 S N -0.310 115.515 115.700 0.208 0.000 2.389 62 S HA 0.557 5.027 4.470 0.000 0.000 0.230 62 S C 0.765 175.264 174.600 -0.167 0.000 1.197 62 S CA 0.065 58.326 58.200 0.103 0.000 1.092 62 S CB -0.129 63.118 63.200 0.079 0.000 1.050 62 S HN 0.478 nan 8.310 nan 0.000 0.466 63 L N 0.687 121.786 121.223 -0.207 0.000 2.966 63 L HA 0.304 4.644 4.340 0.000 0.000 0.262 63 L C 0.625 177.441 176.870 -0.091 0.000 1.068 63 L CA -0.337 54.382 54.840 -0.202 0.000 1.004 63 L CB -0.667 41.203 42.059 -0.314 0.000 1.629 63 L HN 0.455 nan 8.230 nan 0.000 0.542 77 R N 0.299 120.842 120.500 0.072 0.000 2.571 77 R HA 0.622 4.962 4.340 0.000 0.000 0.259 77 R C 0.716 177.062 176.300 0.075 0.000 1.226 77 R CA -0.728 55.406 56.100 0.057 0.000 1.157 77 R CB 0.312 30.629 30.300 0.028 0.000 1.220 77 R HN 0.732 nan 8.270 nan 0.000 0.605 78 S N 1.088 116.827 115.700 0.064 0.000 2.643 78 S HA -0.096 4.374 4.470 0.000 0.000 0.329 78 S C -0.375 174.289 174.600 0.106 0.000 1.193 78 S CA -0.235 58.019 58.200 0.089 0.000 1.293 78 S CB -0.492 62.743 63.200 0.058 0.000 1.205 78 S HN 0.388 nan 8.310 nan 0.000 0.550 79 W N 5.998 127.288 121.300 -0.016 0.000 2.551 79 W HA -0.010 4.650 4.660 0.000 0.000 0.336 79 W C 0.668 177.178 176.519 -0.014 0.000 1.158 79 W CA 0.453 57.784 57.345 -0.023 0.000 1.258 79 W CB 0.299 29.739 29.460 -0.033 0.000 1.157 79 W HN 0.595 nan 8.180 nan 0.000 0.562 80 R N 6.408 126.461 120.500 -0.746 0.000 2.732 80 R HA 0.419 4.759 4.340 0.000 0.000 0.278 80 R C -1.989 173.678 176.300 -1.055 0.000 0.976 80 R CA -1.913 53.820 56.100 -0.611 0.000 0.963 80 R CB 0.867 30.930 30.300 -0.396 0.000 1.150 80 R HN 0.184 nan 8.270 nan 0.000 0.478 81 P HA -0.031 nan 4.420 nan 0.000 0.270 81 P C -1.774 175.330 177.300 -0.326 0.000 1.227 81 P CA -0.829 62.098 63.100 -0.288 0.000 0.788 81 P CB 0.178 31.840 31.700 -0.063 0.000 0.926 82 P HA -0.231 nan 4.420 nan 0.000 0.214 82 P C 0.203 177.445 177.300 -0.097 0.000 1.163 82 P CA 1.389 64.440 63.100 -0.082 0.000 0.889 82 P CB -0.252 31.463 31.700 0.025 0.000 0.790 83 Q N -2.037 117.724 119.800 -0.066 0.000 2.481 83 Q HA -0.173 4.167 4.340 0.000 0.000 0.272 83 Q C 0.204 176.178 176.000 -0.043 0.000 1.157 83 Q CA -0.083 55.686 55.803 -0.057 0.000 0.935 83 Q CB -2.166 26.526 28.738 -0.078 0.000 1.338 83 Q HN 0.485 nan 8.270 nan 0.000 0.494 84 A N -0.754 122.048 122.820 -0.029 0.000 2.614 84 A HA 0.352 4.672 4.320 0.000 0.000 0.231 84 A C 1.389 178.962 177.584 -0.018 0.000 1.076 84 A CA 1.299 53.324 52.037 -0.020 0.000 0.767 84 A CB -0.025 18.971 19.000 -0.008 0.000 1.012 84 A HN 0.902 nan 8.150 nan 0.000 0.512 85 G N -0.750 108.040 108.800 -0.016 0.000 4.426 85 G HA2 0.204 4.164 3.960 0.000 0.000 0.182 85 G HA3 0.204 4.164 3.960 0.000 0.000 0.182 85 G C -0.423 174.469 174.900 -0.013 0.000 1.373 85 G CA 0.613 45.704 45.100 -0.014 0.000 0.879 85 G HN 0.936 nan 8.290 nan 0.000 0.294 86 D N 0.665 121.055 120.400 -0.017 0.000 2.296 86 D HA 0.305 4.945 4.640 0.000 0.000 0.224 86 D C -0.853 175.435 176.300 -0.021 0.000 1.324 86 D CA -0.317 53.673 54.000 -0.016 0.000 0.940 86 D CB 1.013 41.805 40.800 -0.014 0.000 1.492 86 D HN 0.156 nan 8.370 nan 0.000 0.531 87 R N 0.725 121.212 120.500 -0.022 0.000 2.778 87 R HA 0.319 4.659 4.340 0.000 0.000 0.277 87 R C -0.012 176.271 176.300 -0.029 0.000 0.977 87 R CA -0.815 55.266 56.100 -0.031 0.000 0.950 87 R CB 1.949 32.226 30.300 -0.038 0.000 1.165 87 R HN 0.191 nan 8.270 nan 0.000 0.474 88 S N 2.698 118.376 115.700 -0.036 0.000 4.183 88 S HA 0.226 4.696 4.470 0.000 0.000 0.195 88 S C -0.342 174.229 174.600 -0.049 0.000 1.421 88 S CA -0.472 57.707 58.200 -0.035 0.000 0.920 88 S CB -1.036 62.144 63.200 -0.034 0.000 1.525 88 S HN 0.261 nan 8.310 nan 0.000 0.447 89 L N 1.609 122.808 121.223 -0.040 0.000 2.330 89 L HA 0.733 5.073 4.340 0.000 0.000 0.271 89 L C 0.678 177.536 176.870 -0.019 0.000 1.013 89 L CA -0.726 54.083 54.840 -0.051 0.000 0.816 89 L CB 1.238 43.275 42.059 -0.036 0.000 1.287 89 L HN 0.207 nan 8.230 nan 0.000 0.435 90 A N 0.108 122.911 122.820 -0.028 0.000 2.476 90 A HA 0.069 4.389 4.320 0.000 0.000 0.263 90 A C 1.178 178.850 177.584 0.147 0.000 1.342 90 A CA 0.014 52.081 52.037 0.051 0.000 0.926 90 A CB -0.896 18.102 19.000 -0.002 0.000 1.019 90 A HN 0.865 nan 8.150 nan 0.000 0.515 91 D N -0.253 120.207 120.400 0.099 0.000 2.384 91 D HA -0.168 4.472 4.640 0.000 0.000 0.222 91 D C -0.133 176.251 176.300 0.139 0.000 0.976 91 D CA 0.765 54.832 54.000 0.111 0.000 0.915 91 D CB -0.463 40.366 40.800 0.049 0.000 0.896 91 D HN 0.447 nan 8.370 nan 0.000 0.523 92 D N -0.601 119.874 120.400 0.125 0.000 2.413 92 D HA -0.012 4.628 4.640 0.000 0.000 0.262 92 D C -0.706 175.458 176.300 -0.227 0.000 1.254 92 D CA 0.473 54.446 54.000 -0.046 0.000 0.942 92 D CB -0.410 40.320 40.800 -0.116 0.000 0.937 92 D HN 0.335 nan 8.370 nan 0.000 0.508 93 Y N -1.132 119.166 120.300 -0.002 0.000 2.545 93 Y HA 0.231 4.781 4.550 0.000 0.000 0.348 93 Y C 0.742 176.618 175.900 -0.039 0.000 1.002 93 Y CA -1.187 56.907 58.100 -0.011 0.000 1.039 93 Y CB 1.587 40.041 38.460 -0.009 0.000 1.271 93 Y HN -0.271 nan 8.280 nan 0.000 0.467 94 D N -0.009 120.437 120.400 0.078 0.000 2.123 94 D HA -0.121 4.519 4.640 0.000 0.000 0.200 94 D C -0.663 175.497 176.300 -0.233 0.000 0.976 94 D CA 1.555 55.525 54.000 -0.050 0.000 0.831 94 D CB 0.121 40.924 40.800 0.006 0.000 0.974 94 D HN 0.432 nan 8.370 nan 0.000 0.469 95 Y N 0.394 120.440 120.300 -0.422 0.000 2.328 95 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 95 Y C -1.054 174.708 175.900 -0.230 0.000 0.966 95 Y CA -0.900 56.932 58.100 -0.447 0.000 1.136 95 Y CB 1.134 39.173 38.460 -0.701 0.000 1.170 95 Y HN -0.359 nan 8.280 nan 0.000 0.470 96 V N 7.049 126.970 119.914 0.012 0.000 2.448 96 V HA 0.520 4.640 4.120 0.000 0.000 0.295 96 V C -0.293 175.864 176.094 0.104 0.000 1.025 96 V CA -0.725 61.620 62.300 0.075 0.000 0.859 96 V CB 1.576 33.446 31.823 0.078 0.000 0.988 96 V HN 0.835 nan 8.190 nan 0.000 0.431 97 M N 3.886 123.543 119.600 0.095 0.000 2.550 97 M HA 0.537 5.017 4.480 0.000 0.000 0.292 97 M C -2.030 174.358 176.300 0.146 0.000 1.221 97 M CA -0.660 54.653 55.300 0.022 0.000 0.873 97 M CB 3.312 35.699 32.600 -0.355 0.000 1.727 97 M HN 0.738 nan 8.290 nan 0.000 0.459 98 Y N 0.488 120.820 120.300 0.054 0.000 2.350 98 Y HA 0.753 5.303 4.550 0.000 0.000 0.338 98 Y C -0.342 175.706 175.900 0.247 0.000 0.961 98 Y CA -0.200 57.897 58.100 -0.004 0.000 1.100 98 Y CB 1.763 40.098 38.460 -0.208 0.000 1.179 98 Y HN 0.707 nan 8.280 nan 0.000 0.454 99 G N 1.936 110.607 108.800 -0.214 0.000 2.827 99 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 99 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 99 G C -1.596 173.078 174.900 -0.376 0.000 1.362 99 G CA -0.995 43.925 45.100 -0.300 0.000 0.809 99 G HN 0.445 nan 8.290 nan 0.000 0.522 100 T N 0.231 114.637 114.554 -0.245 0.000 2.881 100 T HA 0.645 4.995 4.350 0.000 0.000 0.290 100 T C 0.037 174.684 174.700 -0.088 0.000 1.000 100 T CA -0.037 61.993 62.100 -0.118 0.000 0.978 100 T CB 1.604 70.413 68.868 -0.098 0.000 0.997 100 T HN 1.032 nan 8.240 nan 0.000 0.443 101 A N 2.514 125.239 122.820 -0.159 0.000 2.409 101 A HA 0.546 4.866 4.320 0.000 0.000 0.267 101 A C 0.332 177.856 177.584 -0.100 0.000 1.127 101 A CA -0.277 51.465 52.037 -0.491 0.000 0.795 101 A CB -0.224 18.565 19.000 -0.352 0.000 1.061 101 A HN 1.086 nan 8.150 nan 0.000 0.502 102 Y N 1.458 121.606 120.300 -0.253 0.000 2.673 102 Y HA 0.476 5.026 4.550 0.000 0.000 0.278 102 Y C 0.617 176.488 175.900 -0.048 0.000 1.127 102 Y CA -0.049 57.983 58.100 -0.113 0.000 1.261 102 Y CB 0.292 38.674 38.460 -0.129 0.000 1.412 102 Y HN 0.424 nan 8.280 nan 0.000 0.496 103 K N 0.643 120.672 120.400 -0.618 0.000 2.270 103 K HA 0.379 4.699 4.320 0.000 0.000 0.255 103 K C -2.215 174.178 176.600 -0.345 0.000 0.936 103 K CA -0.906 55.116 56.287 -0.442 0.000 0.809 103 K CB 1.337 33.337 32.500 -0.833 0.000 1.131 103 K HN 0.158 nan 8.250 nan 0.000 0.427 104 F N 2.674 122.480 119.950 -0.240 0.000 2.550 104 F HA 0.258 4.785 4.527 0.000 0.000 0.348 104 F C 0.497 176.240 175.800 -0.095 0.000 1.219 104 F CA -0.569 57.347 58.000 -0.141 0.000 1.203 104 F CB 1.090 40.013 39.000 -0.128 0.000 1.436 104 F HN 0.516 nan 8.300 nan 0.000 0.541 105 E N 1.084 121.297 120.200 0.022 0.000 2.391 105 E HA 0.121 4.471 4.350 0.000 0.000 0.255 105 E C -0.196 176.432 176.600 0.047 0.000 1.187 105 E CA -0.067 56.349 56.400 0.027 0.000 0.941 105 E CB 0.814 30.549 29.700 0.058 0.000 1.010 105 E HN 0.493 nan 8.360 nan 0.000 0.458 106 E N 1.611 121.832 120.200 0.035 0.000 3.898 106 E HA 0.126 4.476 4.350 0.000 0.000 0.219 106 E C -1.075 175.542 176.600 0.028 0.000 1.207 106 E CA -0.249 56.171 56.400 0.033 0.000 1.240 106 E CB 0.756 30.474 29.700 0.030 0.000 1.239 106 E HN 0.349 nan 8.360 nan 0.000 0.422 107 V N 0.766 120.698 119.914 0.031 0.000 2.415 107 V HA 0.136 4.256 4.120 0.000 0.000 0.252 107 V C 0.579 176.689 176.094 0.027 0.000 1.043 107 V CA 0.087 62.405 62.300 0.029 0.000 1.149 107 V CB -0.705 31.137 31.823 0.033 0.000 1.143 107 V HN 0.529 nan 8.190 nan 0.000 0.478 108 S N 3.093 118.807 115.700 0.024 0.000 3.410 108 S HA -0.300 4.170 4.470 0.000 0.000 0.640 108 S C 1.240 175.856 174.600 0.027 0.000 2.552 108 S CA 1.536 59.750 58.200 0.023 0.000 2.728 108 S CB -0.505 62.708 63.200 0.022 0.000 0.329 108 S HN 1.661 nan 8.310 nan 0.000 1.792 109 K N 0.420 120.836 120.400 0.026 0.000 11.017 109 K HA -0.366 3.954 4.320 0.000 0.000 0.514 109 K C 0.505 177.122 176.600 0.029 0.000 0.416 109 K CA 2.936 59.240 56.287 0.028 0.000 1.853 109 K CB -1.686 30.834 32.500 0.034 0.000 0.797 109 K HN 1.029 nan 8.250 nan 0.000 1.242 110 D N -1.329 119.092 120.400 0.034 0.000 2.440 110 D HA 0.040 4.680 4.640 0.000 0.000 0.481 110 D C 0.127 176.451 176.300 0.039 0.000 1.095 110 D CA -0.179 53.842 54.000 0.035 0.000 1.044 110 D CB -0.673 40.150 40.800 0.038 0.000 1.513 110 D HN 0.267 nan 8.370 nan 0.000 0.416 111 L N 1.329 122.578 121.223 0.042 0.000 2.573 111 L HA 0.084 4.424 4.340 0.000 0.000 0.290 111 L C 0.268 177.156 176.870 0.030 0.000 1.247 111 L CA 0.532 55.397 54.840 0.041 0.000 0.876 111 L CB 0.344 42.428 42.059 0.042 0.000 1.123 111 L HN 0.153 nan 8.230 nan 0.000 0.505 112 I N 3.029 123.610 120.570 0.019 0.000 2.530 112 I HA 0.637 4.807 4.170 0.000 0.000 0.297 112 I C -0.477 175.627 176.117 -0.022 0.000 1.011 112 I CA -0.115 61.193 61.300 0.014 0.000 1.107 112 I CB 1.756 39.776 38.000 0.032 0.000 1.285 112 I HN 0.566 nan 8.210 nan 0.000 0.436 113 A N 7.367 130.171 122.820 -0.027 0.000 2.310 113 A HA 0.647 4.967 4.320 0.000 0.000 0.304 113 A C -0.923 176.567 177.584 -0.157 0.000 1.231 113 A CA -0.572 51.419 52.037 -0.077 0.000 0.799 113 A CB 0.658 19.657 19.000 -0.002 0.000 1.162 113 A HN 0.714 nan 8.150 nan 0.000 0.486 114 V N 0.325 120.046 119.914 -0.321 0.000 2.607 114 V HA 0.676 4.796 4.120 0.000 0.000 0.289 114 V C -0.894 174.880 176.094 -0.534 0.000 1.053 114 V CA -0.579 61.371 62.300 -0.583 0.000 0.996 114 V CB 0.406 31.864 31.823 -0.608 0.000 0.995 114 V HN 0.606 nan 8.190 nan 0.000 0.476 115 Y N 3.563 123.328 120.300 -0.892 0.000 2.328 115 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 115 Y C -0.558 174.761 175.900 -0.967 0.000 0.960 115 Y CA -0.575 57.010 58.100 -0.860 0.000 1.134 115 Y CB 1.847 39.569 38.460 -1.230 0.000 1.166 115 Y HN 0.679 nan 8.280 nan 0.000 0.464 116 Y N 0.813 120.944 120.300 -0.281 0.000 2.429 116 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 116 Y C -0.016 175.738 175.900 -0.244 0.000 1.004 116 Y CA -0.757 57.162 58.100 -0.302 0.000 1.075 116 Y CB 2.457 40.597 38.460 -0.533 0.000 1.214 116 Y HN 0.408 nan 8.280 nan 0.000 0.455 117 S N 3.205 118.764 115.700 -0.235 0.000 2.756 117 S HA 0.492 4.962 4.470 0.000 0.000 0.303 117 S C -1.451 172.879 174.600 -0.450 0.000 1.135 117 S CA -0.651 57.360 58.200 -0.314 0.000 1.066 117 S CB -0.118 62.914 63.200 -0.281 0.000 1.008 117 S HN 0.471 nan 8.310 nan 0.000 0.482 118 F N 4.101 124.055 119.950 0.007 0.000 2.499 118 F HA 0.426 4.953 4.527 0.000 0.000 0.353 118 F C 1.717 177.505 175.800 -0.019 0.000 1.196 118 F CA 0.042 58.033 58.000 -0.016 0.000 1.244 118 F CB 0.082 39.074 39.000 -0.013 0.000 1.577 118 F HN 0.864 nan 8.300 nan 0.000 0.614 119 G N 1.657 110.490 108.800 0.056 0.000 3.781 119 G HA2 -0.378 3.583 3.960 0.000 0.000 0.224 119 G HA3 -0.378 3.583 3.960 0.000 0.000 0.224 119 G C 1.357 176.254 174.900 -0.005 0.000 1.335 119 G CA 0.613 45.727 45.100 0.024 0.000 1.052 119 G HN 0.934 nan 8.290 nan 0.000 0.598 120 G N -0.588 108.225 108.800 0.022 0.000 2.597 120 G HA2 0.519 4.479 3.960 0.000 0.000 0.196 120 G HA3 0.519 4.479 3.960 0.000 0.000 0.196 120 G C 0.571 175.480 174.900 0.016 0.000 1.176 120 G CA 0.289 45.389 45.100 -0.001 0.000 0.747 120 G HN 0.634 nan 8.290 nan 0.000 0.821 121 L N 1.740 123.018 121.223 0.092 0.000 2.417 121 L HA 0.492 4.832 4.340 0.000 0.000 0.268 121 L C -0.238 176.758 176.870 0.210 0.000 1.158 121 L CA -0.270 54.656 54.840 0.143 0.000 0.819 121 L CB 1.340 43.507 42.059 0.181 0.000 1.112 121 L HN 0.006 nan 8.230 nan 0.000 0.458 122 L N 3.463 124.781 121.223 0.158 0.000 2.330 122 L HA 0.660 5.001 4.340 0.000 0.000 0.271 122 L C -0.233 176.746 176.870 0.181 0.000 1.013 122 L CA -0.340 54.594 54.840 0.157 0.000 0.816 122 L CB 1.962 44.096 42.059 0.125 0.000 1.287 122 L HN 0.581 nan 8.230 nan 0.000 0.435 123 M N 2.518 122.204 119.600 0.144 0.000 2.470 123 M HA 0.473 4.953 4.480 0.000 0.000 0.285 123 M C -1.887 174.326 176.300 -0.144 0.000 1.213 123 M CA -0.517 54.818 55.300 0.059 0.000 0.901 123 M CB 2.832 35.570 32.600 0.231 0.000 1.718 123 M HN 0.586 nan 8.290 nan 0.000 0.469 124 R N 3.349 123.687 120.500 -0.269 0.000 2.574 124 R HA 0.725 5.065 4.340 0.000 0.000 0.288 124 R C -2.312 173.780 176.300 -0.345 0.000 1.004 124 R CA -0.456 55.347 56.100 -0.494 0.000 0.895 124 R CB 2.329 32.230 30.300 -0.665 0.000 1.191 124 R HN 0.808 nan 8.270 nan 0.000 0.444 125 L N 1.347 122.367 121.223 -0.338 0.000 2.277 125 L HA 0.640 4.980 4.340 0.000 0.000 0.254 125 L C -0.926 175.836 176.870 -0.180 0.000 1.044 125 L CA -0.336 54.354 54.840 -0.249 0.000 0.842 125 L CB 2.252 44.122 42.059 -0.315 0.000 1.422 125 L HN 0.719 nan 8.230 nan 0.000 0.422 126 E N -0.592 119.556 120.200 -0.086 0.000 2.430 126 E HA 0.650 5.000 4.350 0.000 0.000 0.279 126 E C -0.923 175.687 176.600 0.017 0.000 1.003 126 E CA 0.010 56.390 56.400 -0.033 0.000 0.801 126 E CB 2.277 31.979 29.700 0.004 0.000 1.313 126 E HN 0.818 nan 8.360 nan 0.000 0.459 127 G N 1.119 109.925 108.800 0.009 0.000 2.201 127 G HA2 0.041 4.001 3.960 0.000 0.000 0.102 127 G HA3 0.041 4.001 3.960 0.000 0.000 0.102 127 G C -0.527 174.404 174.900 0.052 0.000 0.833 127 G CA 0.149 45.266 45.100 0.028 0.000 1.207 127 G HN 0.558 nan 8.290 nan 0.000 0.435 128 N N -0.701 117.927 118.700 -0.119 0.000 3.829 128 N HA -0.114 4.626 4.740 0.000 0.000 0.263 128 N C -0.004 175.609 175.510 0.172 0.000 1.029 128 N CA 1.199 54.261 53.050 0.020 0.000 0.673 128 N CB -1.435 37.099 38.487 0.077 0.000 1.294 128 N HN 1.240 nan 8.380 nan 0.000 0.610 129 Y N -1.442 118.909 120.300 0.086 0.000 2.551 129 Y HA 0.385 4.935 4.550 0.000 0.000 0.297 129 Y C 1.021 176.972 175.900 0.085 0.000 0.968 129 Y CA -0.426 57.716 58.100 0.070 0.000 1.039 129 Y CB -0.272 38.217 38.460 0.050 0.000 1.418 129 Y HN 0.011 nan 8.280 nan 0.000 0.589 130 R N 1.674 122.121 120.500 -0.088 0.000 2.480 130 R HA 0.264 4.604 4.340 0.000 0.000 0.277 130 R C 0.616 176.946 176.300 0.049 0.000 1.008 130 R CA 0.135 56.251 56.100 0.026 0.000 1.090 130 R CB -0.700 29.634 30.300 0.056 0.000 1.234 130 R HN 0.354 nan 8.270 nan 0.000 0.549 131 N N 0.601 119.329 118.700 0.047 0.000 2.289 131 N HA -0.125 4.615 4.740 0.000 0.000 0.184 131 N C 1.004 176.553 175.510 0.065 0.000 1.016 131 N CA 1.181 54.266 53.050 0.058 0.000 0.872 131 N CB 0.086 38.606 38.487 0.055 0.000 0.973 131 N HN 0.247 nan 8.380 nan 0.000 0.433 132 L N 0.909 122.174 121.223 0.070 0.000 2.102 132 L HA 0.050 4.390 4.340 0.000 0.000 0.202 132 L C 2.071 178.986 176.870 0.077 0.000 1.076 132 L CA 0.808 55.687 54.840 0.066 0.000 0.761 132 L CB -0.532 41.566 42.059 0.065 0.000 0.921 132 L HN 0.040 nan 8.230 nan 0.000 0.444 133 N N -0.026 118.731 118.700 0.095 0.000 2.051 133 N HA -0.099 4.641 4.740 0.000 0.000 0.192 133 N C 0.549 176.136 175.510 0.128 0.000 1.049 133 N CA 0.785 53.903 53.050 0.112 0.000 0.845 133 N CB -0.404 38.164 38.487 0.134 0.000 1.031 133 N HN 0.329 nan 8.380 nan 0.000 0.425 134 N N 1.834 120.621 118.700 0.145 0.000 2.427 134 N HA 0.042 4.782 4.740 0.000 0.000 0.269 134 N C -0.555 175.081 175.510 0.210 0.000 1.235 134 N CA 0.228 53.393 53.050 0.191 0.000 0.934 134 N CB 0.609 39.206 38.487 0.182 0.000 1.121 134 N HN 0.099 nan 8.380 nan 0.000 0.480 135 L N 2.666 124.011 121.223 0.204 0.000 2.352 135 L HA 0.266 4.606 4.340 0.000 0.000 0.269 135 L C 1.400 178.358 176.870 0.147 0.000 1.034 135 L CA -0.432 54.482 54.840 0.124 0.000 0.806 135 L CB 1.083 43.194 42.059 0.086 0.000 1.244 135 L HN 0.318 nan 8.230 nan 0.000 0.447 136 K N 0.742 121.070 120.400 -0.121 0.000 2.546 136 K HA -0.000 4.320 4.320 0.000 0.000 0.198 136 K C -0.160 176.399 176.600 -0.069 0.000 1.028 136 K CA -0.004 56.086 56.287 -0.330 0.000 1.150 136 K CB -0.208 31.984 32.500 -0.514 0.000 0.876 136 K HN 0.520 nan 8.250 nan 0.000 0.508 137 Q N -0.228 119.591 119.800 0.032 0.000 2.204 137 Q HA 0.190 4.530 4.340 0.000 0.000 0.254 137 Q C 0.590 176.626 176.000 0.060 0.000 0.981 137 Q CA -0.827 55.000 55.803 0.040 0.000 0.897 137 Q CB 1.142 29.906 28.738 0.043 0.000 1.273 137 Q HN -0.088 nan 8.270 nan 0.000 0.464 138 E N 1.709 121.926 120.200 0.028 0.000 2.000 138 E HA -0.226 4.124 4.350 0.000 0.000 0.199 138 E C -0.047 176.522 176.600 -0.051 0.000 1.011 138 E CA 0.915 57.306 56.400 -0.015 0.000 0.836 138 E CB -0.344 29.348 29.700 -0.014 0.000 0.778 138 E HN 0.820 nan 8.360 nan 0.000 0.462 139 N N 0.572 119.250 118.700 -0.037 0.000 1.801 139 N HA -0.146 4.594 4.740 0.000 0.000 0.315 139 N C -1.509 173.974 175.510 -0.046 0.000 1.326 139 N CA 1.100 54.126 53.050 -0.040 0.000 0.840 139 N CB -0.160 38.405 38.487 0.130 0.000 1.126 139 N HN 0.325 nan 8.380 nan 0.000 0.499 140 A N 5.265 127.938 122.820 -0.246 0.000 2.768 140 A HA 0.231 4.551 4.320 0.000 0.000 0.298 140 A C -1.225 176.291 177.584 -0.114 0.000 1.159 140 A CA -0.544 51.406 52.037 -0.144 0.000 0.783 140 A CB 0.012 18.918 19.000 -0.157 0.000 1.333 140 A HN 0.603 nan 8.150 nan 0.000 0.412 141 Y N 2.214 122.553 120.300 0.065 0.000 2.767 141 Y HA 0.287 4.837 4.550 0.000 0.000 0.354 141 Y C 0.599 176.496 175.900 -0.005 0.000 1.292 141 Y CA -0.449 57.732 58.100 0.135 0.000 1.749 141 Y CB 0.425 38.983 38.460 0.163 0.000 1.841 141 Y HN 0.680 nan 8.280 nan 0.000 0.454 142 L N 3.198 124.456 121.223 0.059 0.000 2.584 142 L HA 0.122 4.462 4.340 0.000 0.000 0.272 142 L C -0.998 175.792 176.870 -0.135 0.000 1.195 142 L CA 0.636 55.416 54.840 -0.101 0.000 0.920 142 L CB -0.024 41.907 42.059 -0.214 0.000 1.173 142 L HN 0.346 nan 8.230 nan 0.000 0.489 143 L N 6.583 127.662 121.223 -0.240 0.000 2.365 143 L HA 0.596 4.936 4.340 0.000 0.000 0.273 143 L C -0.840 175.853 176.870 -0.294 0.000 1.000 143 L CA -0.423 54.195 54.840 -0.370 0.000 0.819 143 L CB 1.792 43.328 42.059 -0.872 0.000 1.284 143 L HN 0.493 nan 8.230 nan 0.000 0.418 144 I N 3.124 123.649 120.570 -0.075 0.000 2.499 144 I HA 0.526 4.696 4.170 0.000 0.000 0.288 144 I C -0.495 175.730 176.117 0.181 0.000 1.048 144 I CA -0.401 60.925 61.300 0.042 0.000 1.062 144 I CB 1.921 39.839 38.000 -0.137 0.000 1.238 144 I HN 0.574 nan 8.210 nan 0.000 0.426 145 R N 5.298 125.971 120.500 0.288 0.000 2.750 145 R HA 0.943 5.283 4.340 0.000 0.000 0.281 145 R C -0.674 175.734 176.300 0.180 0.000 0.972 145 R CA -0.803 55.409 56.100 0.185 0.000 0.912 145 R CB 2.081 32.400 30.300 0.032 0.000 1.187 145 R HN 0.665 nan 8.270 nan 0.000 0.464 146 R N 0.000 120.613 120.500 0.189 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.206 56.100 0.176 0.000 0.921 146 R CB 0.000 30.367 30.300 0.112 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535