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 2yu9_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 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 N N 0.464 119.171 118.700 0.012 0.000 5.704 3 N HA -0.094 4.646 4.740 0.000 0.000 0.400 3 N C -1.366 174.168 175.510 0.040 0.000 1.608 3 N CA 0.780 53.845 53.050 0.025 0.000 2.287 3 N CB -0.536 37.970 38.487 0.032 0.000 0.616 3 N HN 0.374 nan 8.380 nan 0.000 0.538 4 T N 0.629 115.213 114.554 0.050 0.000 2.952 4 T HA 0.726 5.076 4.350 0.000 0.000 0.286 4 T C 1.303 176.055 174.700 0.087 0.000 1.024 4 T CA -0.636 61.508 62.100 0.072 0.000 1.029 4 T CB 1.880 70.790 68.868 0.070 0.000 1.094 4 T HN 0.459 nan 8.240 nan 0.000 0.515 5 L N -0.907 120.387 121.223 0.119 0.000 3.076 5 L HA 0.541 4.881 4.340 0.000 0.000 0.271 5 L C -0.511 176.480 176.870 0.201 0.000 1.152 5 L CA -0.019 54.904 54.840 0.138 0.000 0.996 5 L CB 0.703 42.844 42.059 0.137 0.000 1.453 5 L HN 0.567 nan 8.230 nan 0.000 0.571 6 F N 0.153 120.113 119.950 0.017 0.000 2.641 6 F HA 0.545 5.072 4.527 0.000 0.000 0.308 6 F C -1.985 173.831 175.800 0.026 0.000 1.105 6 F CA -0.843 57.156 58.000 -0.002 0.000 0.964 6 F CB 1.933 40.908 39.000 -0.042 0.000 1.294 6 F HN -0.155 nan 8.300 nan 0.000 0.442 7 D N 3.545 123.404 120.400 -0.901 0.000 2.861 7 D HA 0.398 5.038 4.640 0.000 0.000 0.216 7 D C -2.132 173.718 176.300 -0.750 0.000 1.323 7 D CA -0.002 53.669 54.000 -0.549 0.000 0.917 7 D CB 1.393 42.066 40.800 -0.212 0.000 1.582 7 D HN 0.571 nan 8.370 nan 0.000 0.576 8 D N 1.913 122.052 120.400 -0.436 0.000 2.692 8 D HA 0.460 5.100 4.640 0.000 0.000 0.290 8 D C -1.178 175.065 176.300 -0.095 0.000 1.281 8 D CA -0.378 53.454 54.000 -0.280 0.000 0.804 8 D CB 1.793 42.383 40.800 -0.350 0.000 1.331 8 D HN 0.387 nan 8.370 nan 0.000 0.432 9 I N 1.392 121.835 120.570 -0.211 0.000 2.406 9 I HA 0.447 4.617 4.170 0.000 0.000 0.290 9 I C -0.652 175.314 176.117 -0.252 0.000 0.999 9 I CA -0.615 60.618 61.300 -0.111 0.000 1.124 9 I CB 1.327 39.275 38.000 -0.085 0.000 1.289 9 I HN 0.108 nan 8.210 nan 0.000 0.441 10 F N 3.106 123.051 119.950 -0.009 0.000 2.538 10 F HA 0.481 5.008 4.527 0.000 0.000 0.325 10 F C 0.124 175.919 175.800 -0.009 0.000 1.066 10 F CA -0.726 57.272 58.000 -0.003 0.000 0.946 10 F CB 1.900 40.894 39.000 -0.010 0.000 1.199 10 F HN 0.328 nan 8.300 nan 0.000 0.473 11 Q N 2.140 122.052 119.800 0.186 0.000 2.400 11 Q HA 0.454 4.794 4.340 0.000 0.000 0.255 11 Q C -1.426 174.635 176.000 0.102 0.000 1.008 11 Q CA -0.441 55.425 55.803 0.104 0.000 0.841 11 Q CB 1.251 30.022 28.738 0.056 0.000 1.220 11 Q HN 0.518 nan 8.270 nan 0.000 0.474 12 V N 3.983 123.943 119.914 0.076 0.000 2.493 12 V HA 0.025 4.145 4.120 0.000 0.000 0.292 12 V C 0.821 176.936 176.094 0.035 0.000 1.016 12 V CA 1.350 63.677 62.300 0.045 0.000 1.097 12 V CB 0.692 32.534 31.823 0.031 0.000 0.947 12 V HN 1.022 nan 8.190 nan 0.000 0.479 13 S N 2.693 118.410 115.700 0.029 0.000 2.578 13 S HA 0.334 4.804 4.470 0.000 0.000 0.228 13 S C 0.246 174.856 174.600 0.017 0.000 1.022 13 S CA -0.356 57.859 58.200 0.025 0.000 0.967 13 S CB 0.389 63.606 63.200 0.029 0.000 0.914 13 S HN 0.774 nan 8.310 nan 0.000 0.515 14 E N 0.624 120.832 120.200 0.013 0.000 2.415 14 E HA 0.359 4.709 4.350 0.000 0.000 0.302 14 E C -1.903 174.703 176.600 0.009 0.000 0.907 14 E CA -0.394 56.013 56.400 0.011 0.000 0.798 14 E CB 2.275 31.982 29.700 0.012 0.000 1.315 14 E HN 0.124 nan 8.360 nan 0.000 0.396 15 V N 3.759 123.679 119.914 0.011 0.000 2.481 15 V HA 0.518 4.638 4.120 0.000 0.000 0.286 15 V C -1.059 175.047 176.094 0.020 0.000 1.042 15 V CA 0.062 62.371 62.300 0.014 0.000 0.928 15 V CB 1.609 33.439 31.823 0.011 0.000 0.986 15 V HN 0.736 nan 8.190 nan 0.000 0.462 16 D N 7.167 127.585 120.400 0.030 0.000 2.476 16 D HA 0.422 5.062 4.640 0.000 0.000 0.251 16 D C -2.544 173.791 176.300 0.057 0.000 1.291 16 D CA -1.127 52.895 54.000 0.037 0.000 0.939 16 D CB 2.608 43.430 40.800 0.037 0.000 1.221 16 D HN 0.482 nan 8.370 nan 0.000 0.567 17 P HA 0.196 nan 4.420 nan 0.000 0.244 17 P C 0.690 178.018 177.300 0.046 0.000 1.632 17 P CA -0.219 62.920 63.100 0.065 0.000 0.944 17 P CB -0.160 31.566 31.700 0.043 0.000 1.569 18 G N 2.149 110.970 108.800 0.034 0.000 2.326 18 G HA2 -0.141 3.819 3.960 0.000 0.000 0.286 18 G HA3 -0.141 3.819 3.960 0.000 0.000 0.286 18 G C 0.672 175.452 174.900 -0.201 0.000 0.927 18 G CA -0.256 44.819 45.100 -0.043 0.000 1.553 18 G HN 0.141 nan 8.290 nan 0.000 0.415 19 R N -0.201 120.182 120.500 -0.195 0.000 3.758 19 R HA -0.197 4.143 4.340 0.000 0.000 0.299 19 R C -0.406 175.628 176.300 -0.444 0.000 1.182 19 R CA 1.194 57.112 56.100 -0.303 0.000 0.809 19 R CB -2.425 27.661 30.300 -0.357 0.000 1.249 19 R HN 0.732 nan 8.270 nan 0.000 0.497 20 Y N -1.654 118.653 120.300 0.013 0.000 2.805 20 Y HA 0.433 4.983 4.550 -0.000 0.000 0.321 20 Y C 1.584 177.493 175.900 0.014 0.000 1.203 20 Y CA -1.001 57.108 58.100 0.015 0.000 1.165 20 Y CB 1.054 39.526 38.460 0.020 0.000 1.371 20 Y HN -0.214 nan 8.280 nan 0.000 0.564 21 N N -1.106 117.732 118.700 0.230 0.000 1.983 21 N HA 0.084 4.824 4.740 0.000 0.000 0.234 21 N C 0.404 175.964 175.510 0.083 0.000 1.339 21 N CA 0.253 53.374 53.050 0.118 0.000 0.826 21 N CB 0.633 39.173 38.487 0.088 0.000 1.156 21 N HN 0.492 nan 8.380 nan 0.000 0.468 22 K N 0.285 120.727 120.400 0.071 0.000 2.391 22 K HA 0.316 4.636 4.320 0.000 0.000 0.197 22 K C -0.177 176.438 176.600 0.025 0.000 1.087 22 K CA 0.269 56.577 56.287 0.036 0.000 1.012 22 K CB 1.989 34.497 32.500 0.013 0.000 0.925 22 K HN -0.177 nan 8.250 nan 0.000 0.547 23 V N 0.717 120.635 119.914 0.007 0.000 2.769 23 V HA 0.313 4.433 4.120 0.000 0.000 0.312 23 V C -0.715 175.414 176.094 0.058 0.000 1.061 23 V CA -0.873 61.418 62.300 -0.015 0.000 0.931 23 V CB 2.109 33.833 31.823 -0.165 0.000 1.010 23 V HN 0.099 nan 8.190 nan 0.000 0.433 24 C N 3.630 122.963 119.300 0.055 0.000 2.547 24 C HA 0.549 5.009 4.460 0.000 0.000 0.313 24 C C 0.132 175.151 174.990 0.050 0.000 1.191 24 C CA -0.919 58.142 59.018 0.071 0.000 1.474 24 C CB 1.695 29.468 27.740 0.054 0.000 2.081 24 C HN 0.982 nan 8.230 nan 0.000 0.476 25 R N 2.678 123.218 120.500 0.066 0.000 2.298 25 R HA 0.594 4.934 4.340 0.000 0.000 0.310 25 R C -0.729 175.580 176.300 0.016 0.000 1.068 25 R CA -0.136 55.990 56.100 0.043 0.000 0.957 25 R CB 0.388 30.727 30.300 0.064 0.000 1.003 25 R HN 0.660 nan 8.270 nan 0.000 0.454 26 I N 2.301 122.862 120.570 -0.015 0.000 2.863 26 I HA 0.361 4.532 4.170 0.000 0.000 0.311 26 I C -0.938 175.155 176.117 -0.039 0.000 1.026 26 I CA -0.565 60.715 61.300 -0.032 0.000 1.077 26 I CB 2.033 39.992 38.000 -0.067 0.000 1.262 26 I HN 0.659 nan 8.210 nan 0.000 0.461 27 E N 3.201 123.382 120.200 -0.030 0.000 2.278 27 E HA 0.822 5.172 4.350 0.000 0.000 0.272 27 E C -1.880 174.717 176.600 -0.005 0.000 0.890 27 E CA -0.536 55.850 56.400 -0.024 0.000 0.770 27 E CB 1.667 31.366 29.700 -0.003 0.000 1.212 27 E HN 0.729 nan 8.360 nan 0.000 0.415 28 A N 2.269 125.090 122.820 0.001 0.000 2.574 28 A HA 0.929 5.249 4.320 0.000 0.000 0.297 28 A C -1.448 176.273 177.584 0.229 0.000 1.062 28 A CA -0.125 51.969 52.037 0.094 0.000 0.686 28 A CB 1.565 20.615 19.000 0.083 0.000 1.285 28 A HN 0.713 nan 8.150 nan 0.000 0.403 29 A N 0.594 123.586 122.820 0.287 0.000 2.413 29 A HA 0.860 5.180 4.320 0.000 0.000 0.307 29 A C 0.241 177.899 177.584 0.124 0.000 1.087 29 A CA 0.116 52.319 52.037 0.277 0.000 0.750 29 A CB 1.125 20.198 19.000 0.121 0.000 1.296 29 A HN 2.236 nan 8.150 nan 0.000 0.423 30 S N 0.518 116.128 115.700 -0.149 0.000 2.565 30 S HA 0.303 4.773 4.470 0.000 0.000 0.276 30 S C 0.947 175.419 174.600 -0.213 0.000 1.326 30 S CA 0.420 58.326 58.200 -0.490 0.000 1.045 30 S CB 0.676 63.520 63.200 -0.593 0.000 0.918 30 S HN 0.768 nan 8.310 nan 0.000 0.505 31 T N 1.892 116.323 114.554 -0.205 0.000 2.777 31 T HA -0.130 4.220 4.350 0.000 0.000 0.266 31 T C 2.221 176.858 174.700 -0.104 0.000 1.040 31 T CA 1.771 63.803 62.100 -0.113 0.000 1.141 31 T CB -1.206 67.606 68.868 -0.092 0.000 0.868 31 T HN 0.943 nan 8.240 nan 0.000 0.444 32 T N 0.338 114.812 114.554 -0.133 0.000 2.674 32 T HA -0.043 4.307 4.350 0.000 0.000 0.265 32 T C 0.932 175.582 174.700 -0.084 0.000 1.039 32 T CA 0.720 62.758 62.100 -0.105 0.000 1.150 32 T CB -0.211 68.589 68.868 -0.113 0.000 0.864 32 T HN 0.372 nan 8.240 nan 0.000 0.427 33 Q N 0.396 120.157 119.800 -0.065 0.000 2.375 33 Q HA 0.312 4.652 4.340 0.000 0.000 0.271 33 Q C -0.050 175.948 176.000 -0.004 0.000 1.074 33 Q CA -0.787 54.999 55.803 -0.028 0.000 0.808 33 Q CB 2.387 31.130 28.738 0.007 0.000 1.327 33 Q HN 0.250 nan 8.270 nan 0.000 0.441 34 D N 1.241 121.640 120.400 -0.001 0.000 2.084 34 D HA -0.134 4.506 4.640 0.000 0.000 0.199 34 D C 0.137 176.454 176.300 0.029 0.000 0.981 34 D CA 1.326 55.330 54.000 0.007 0.000 0.841 34 D CB 0.208 41.008 40.800 0.001 0.000 0.997 34 D HN 0.524 nan 8.370 nan 0.000 0.454 35 Q N 1.273 121.096 119.800 0.038 0.000 2.962 35 Q HA 0.234 4.574 4.340 0.000 0.000 0.251 35 Q C 0.015 176.058 176.000 0.073 0.000 1.380 35 Q CA -0.266 55.566 55.803 0.048 0.000 0.926 35 Q CB -0.514 28.250 28.738 0.043 0.000 1.704 35 Q HN 0.322 nan 8.270 nan 0.000 0.563 36 C N -0.925 118.419 119.300 0.074 0.000 3.307 36 C HA 0.885 5.345 4.460 0.000 0.000 0.333 36 C C -1.601 173.455 174.990 0.110 0.000 1.291 36 C CA -1.044 58.032 59.018 0.097 0.000 1.273 36 C CB 1.436 29.263 27.740 0.144 0.000 1.580 36 C HN 0.850 nan 8.230 nan 0.000 0.481 37 K N 1.277 121.741 120.400 0.107 0.000 2.562 37 K HA 0.819 5.139 4.320 0.000 0.000 0.267 37 K C -2.244 174.366 176.600 0.016 0.000 0.938 37 K CA -0.515 55.825 56.287 0.089 0.000 0.840 37 K CB 2.028 34.546 32.500 0.030 0.000 1.390 37 K HN 1.107 nan 8.250 nan 0.000 0.428 38 L N 1.897 123.093 121.223 -0.045 0.000 2.455 38 L HA 0.664 5.004 4.340 0.000 0.000 0.264 38 L C -1.633 175.121 176.870 -0.192 0.000 0.968 38 L CA -0.088 54.617 54.840 -0.225 0.000 0.827 38 L CB 2.551 44.271 42.059 -0.565 0.000 1.317 38 L HN 0.728 nan 8.230 nan 0.000 0.407 39 T N 5.023 119.473 114.554 -0.174 0.000 2.829 39 T HA 0.743 5.093 4.350 0.000 0.000 0.280 39 T C -1.241 173.399 174.700 -0.099 0.000 0.999 39 T CA -0.446 61.589 62.100 -0.108 0.000 0.983 39 T CB 1.699 70.536 68.868 -0.052 0.000 0.968 39 T HN 0.486 nan 8.240 nan 0.000 0.446 40 L N 2.017 123.191 121.223 -0.081 0.000 2.526 40 L HA 0.457 4.797 4.340 0.000 0.000 0.263 40 L C -1.710 175.138 176.870 -0.037 0.000 0.943 40 L CA -0.460 54.340 54.840 -0.068 0.000 0.859 40 L CB 2.192 44.147 42.059 -0.173 0.000 1.313 40 L HN 0.530 nan 8.230 nan 0.000 0.406 41 D N 5.993 126.403 120.400 0.017 0.000 2.393 41 D HA 0.293 4.933 4.640 0.000 0.000 0.232 41 D C -0.050 176.255 176.300 0.008 0.000 1.192 41 D CA -0.011 54.004 54.000 0.025 0.000 0.882 41 D CB 1.098 41.933 40.800 0.059 0.000 1.038 41 D HN 0.281 nan 8.370 nan 0.000 0.499 42 I N 2.210 122.773 120.570 -0.012 0.000 2.499 42 I HA 0.043 4.213 4.170 0.000 0.000 0.296 42 I C 1.038 177.227 176.117 0.120 0.000 0.992 42 I CA -0.528 60.779 61.300 0.011 0.000 1.297 42 I CB 1.028 38.959 38.000 -0.116 0.000 1.410 42 I HN 0.160 nan 8.210 nan 0.000 0.507 43 N N 5.142 124.011 118.700 0.282 0.000 3.050 43 N HA 0.014 4.754 4.740 0.000 0.000 0.289 43 N C 1.096 176.732 175.510 0.210 0.000 1.209 43 N CA 0.094 53.261 53.050 0.194 0.000 1.154 43 N CB 0.337 38.904 38.487 0.134 0.000 1.444 43 N HN 0.414 nan 8.380 nan 0.000 0.529 44 V N 1.682 121.677 119.914 0.134 0.000 2.439 44 V HA -0.238 3.882 4.120 0.000 0.000 0.253 44 V C 2.270 178.418 176.094 0.089 0.000 1.074 44 V CA 1.854 64.218 62.300 0.107 0.000 1.076 44 V CB -0.321 31.540 31.823 0.062 0.000 0.664 44 V HN 0.656 nan 8.190 nan 0.000 0.461 45 E N -0.788 119.459 120.200 0.079 0.000 2.204 45 E HA -0.190 4.160 4.350 0.000 0.000 0.195 45 E C 2.014 178.654 176.600 0.067 0.000 0.990 45 E CA 1.157 57.591 56.400 0.055 0.000 0.821 45 E CB 0.031 29.757 29.700 0.042 0.000 0.750 45 E HN 0.637 nan 8.360 nan 0.000 0.477 46 L N -1.011 120.283 121.223 0.118 0.000 2.316 46 L HA 0.154 4.494 4.340 0.000 0.000 0.207 46 L C 0.604 177.625 176.870 0.251 0.000 1.070 46 L CA 0.009 54.934 54.840 0.141 0.000 0.820 46 L CB 0.418 42.537 42.059 0.101 0.000 0.992 46 L HN 0.009 nan 8.230 nan 0.000 0.466 47 F N 2.257 122.307 119.950 0.166 0.000 2.532 47 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 47 F C -2.564 173.272 175.800 0.059 0.000 1.112 47 F CA -2.734 55.352 58.000 0.144 0.000 1.082 47 F CB 0.990 40.144 39.000 0.257 0.000 1.319 47 F HN -0.256 nan 8.300 nan 0.000 0.457 48 P HA 0.209 nan 4.420 nan 0.000 0.271 48 P C -1.137 175.999 177.300 -0.272 0.000 1.216 48 P CA -0.105 62.878 63.100 -0.196 0.000 0.776 48 P CB 1.443 33.035 31.700 -0.180 0.000 0.881 49 V N 2.569 122.424 119.914 -0.098 0.000 2.443 49 V HA 0.594 4.714 4.120 0.000 0.000 0.293 49 V C 0.009 176.082 176.094 -0.035 0.000 1.021 49 V CA -0.722 61.549 62.300 -0.049 0.000 0.848 49 V CB 1.456 33.299 31.823 0.034 0.000 0.998 49 V HN 0.669 nan 8.190 nan 0.000 0.424 50 A N 4.134 126.930 122.820 -0.040 0.000 2.305 50 A HA 0.892 5.212 4.320 0.000 0.000 0.322 50 A C 0.529 178.109 177.584 -0.005 0.000 1.187 50 A CA -0.072 51.951 52.037 -0.023 0.000 0.825 50 A CB 1.067 20.049 19.000 -0.031 0.000 1.164 50 A HN 1.402 nan 8.150 nan 0.000 0.498 51 A N 1.827 124.647 122.820 0.000 0.000 2.555 51 A HA 0.399 4.719 4.320 0.000 0.000 0.233 51 A C 0.560 178.150 177.584 0.010 0.000 1.060 51 A CA 0.703 52.745 52.037 0.007 0.000 0.759 51 A CB -0.483 18.521 19.000 0.007 0.000 0.995 51 A HN 1.271 nan 8.150 nan 0.000 0.506 52 Q N -0.193 119.617 119.800 0.017 0.000 2.420 52 Q HA -0.153 4.187 4.340 0.000 0.000 0.359 52 Q C -0.958 175.055 176.000 0.021 0.000 1.403 52 Q CA 1.331 57.145 55.803 0.020 0.000 0.982 52 Q CB -0.735 28.012 28.738 0.014 0.000 1.137 52 Q HN 0.793 nan 8.270 nan 0.000 0.317 53 D N 0.292 120.711 120.400 0.032 0.000 2.634 53 D HA 0.150 4.790 4.640 0.000 0.000 0.236 53 D C -0.885 175.451 176.300 0.059 0.000 1.323 53 D CA -0.186 53.838 54.000 0.040 0.000 0.884 53 D CB 0.704 41.525 40.800 0.035 0.000 1.496 53 D HN 0.186 nan 8.370 nan 0.000 0.525 54 S N 1.911 117.643 115.700 0.055 0.000 2.552 54 S HA 0.363 4.833 4.470 0.000 0.000 0.289 54 S C 0.339 174.982 174.600 0.071 0.000 1.304 54 S CA 0.006 58.242 58.200 0.061 0.000 1.063 54 S CB 0.474 63.698 63.200 0.041 0.000 0.848 54 S HN 0.384 nan 8.310 nan 0.000 0.499 55 L N 1.929 123.196 121.223 0.072 0.000 2.350 55 L HA 0.578 4.918 4.340 0.000 0.000 0.260 55 L C -0.341 176.548 176.870 0.032 0.000 1.015 55 L CA -0.950 53.908 54.840 0.030 0.000 0.821 55 L CB 2.261 44.304 42.059 -0.025 0.000 1.370 55 L HN 0.436 nan 8.230 nan 0.000 0.416 56 T N 0.938 115.459 114.554 -0.054 0.000 2.779 56 T HA 0.577 4.927 4.350 0.000 0.000 0.280 56 T C -0.442 174.162 174.700 -0.160 0.000 0.987 56 T CA -0.494 61.564 62.100 -0.069 0.000 0.966 56 T CB 1.907 70.713 68.868 -0.104 0.000 0.933 56 T HN 0.209 nan 8.240 nan 0.000 0.442 57 V N 4.286 124.211 119.914 0.019 0.000 2.444 57 V HA 0.691 4.811 4.120 0.000 0.000 0.294 57 V C 0.282 176.478 176.094 0.171 0.000 1.022 57 V CA -0.727 61.596 62.300 0.039 0.000 0.850 57 V CB 1.646 33.553 31.823 0.140 0.000 0.992 57 V HN 1.143 nan 8.190 nan 0.000 0.426 58 T N 2.862 117.452 114.554 0.061 0.000 2.916 58 T HA 0.851 5.201 4.350 0.000 0.000 0.292 58 T C -0.828 173.984 174.700 0.185 0.000 1.055 58 T CA -0.741 61.475 62.100 0.194 0.000 1.009 58 T CB 2.204 71.171 68.868 0.164 0.000 1.118 58 T HN 0.331 nan 8.240 nan 0.000 0.497 59 I N 1.057 121.764 120.570 0.229 0.000 2.499 59 I HA 0.691 4.861 4.170 0.000 0.000 0.288 59 I C 0.109 176.315 176.117 0.148 0.000 1.048 59 I CA -1.107 60.275 61.300 0.136 0.000 1.062 59 I CB 1.725 39.748 38.000 0.037 0.000 1.238 59 I HN 1.019 nan 8.210 nan 0.000 0.426 60 A N 3.586 126.493 122.820 0.146 0.000 2.464 60 A HA 0.845 5.165 4.320 0.000 0.000 0.268 60 A C 0.316 177.997 177.584 0.162 0.000 1.244 60 A CA 0.021 52.127 52.037 0.115 0.000 0.871 60 A CB 1.482 20.504 19.000 0.037 0.000 1.400 60 A HN 0.733 nan 8.150 nan 0.000 0.455 61 S N -2.003 113.774 115.700 0.129 0.000 2.817 61 S HA 0.235 4.705 4.470 0.000 0.000 0.262 61 S C 0.754 175.465 174.600 0.185 0.000 1.051 61 S CA 0.860 59.184 58.200 0.208 0.000 1.185 61 S CB -0.438 62.862 63.200 0.166 0.000 1.152 61 S HN 1.676 nan 8.310 nan 0.000 0.653 62 S N 1.553 117.247 115.700 -0.009 0.000 3.799 62 S HA 0.522 4.992 4.470 0.000 0.000 0.170 62 S C 0.319 174.702 174.600 -0.363 0.000 0.840 62 S CA -0.399 57.761 58.200 -0.067 0.000 1.025 62 S CB -0.634 62.563 63.200 -0.005 0.000 1.455 62 S HN 0.326 nan 8.310 nan 0.000 0.804 77 R N 0.307 120.832 120.500 0.041 0.000 4.026 77 R HA -0.152 4.188 4.340 0.000 0.000 0.338 77 R C 0.313 176.636 176.300 0.038 0.000 0.241 77 R CA 1.125 57.244 56.100 0.031 0.000 1.115 77 R CB -1.648 28.665 30.300 0.021 0.000 1.047 77 R HN 0.724 nan 8.270 nan 0.000 0.539 78 S N -1.012 114.709 115.700 0.035 0.000 2.664 78 S HA 0.526 4.996 4.470 0.000 0.000 0.304 78 S C -1.381 173.275 174.600 0.093 0.000 1.099 78 S CA -0.635 57.599 58.200 0.056 0.000 1.003 78 S CB 1.285 64.501 63.200 0.026 0.000 1.092 78 S HN 0.422 nan 8.310 nan 0.000 0.525 79 W N 3.755 125.034 121.300 -0.036 0.000 2.358 79 W HA 0.519 5.179 4.660 -0.000 0.000 0.307 79 W C -0.097 176.410 176.519 -0.020 0.000 1.203 79 W CA -0.571 56.754 57.345 -0.032 0.000 1.279 79 W CB 0.455 29.881 29.460 -0.057 0.000 1.264 79 W HN 0.698 nan 8.180 nan 0.000 0.474 80 R N 7.009 127.080 120.500 -0.715 0.000 2.540 80 R HA 0.413 4.753 4.340 0.000 0.000 0.287 80 R C -2.039 173.432 176.300 -1.383 0.000 0.980 80 R CA -1.888 53.787 56.100 -0.709 0.000 0.966 80 R CB 0.265 30.321 30.300 -0.408 0.000 1.106 80 R HN 0.272 nan 8.270 nan 0.000 0.480 81 P HA -0.079 nan 4.420 nan 0.000 0.263 81 P C -1.982 175.017 177.300 -0.501 0.000 1.168 81 P CA -0.684 62.007 63.100 -0.682 0.000 0.759 81 P CB 0.135 31.688 31.700 -0.246 0.000 0.782 82 P HA -0.201 nan 4.420 nan 0.000 0.213 82 P C 0.580 177.807 177.300 -0.122 0.000 1.170 82 P CA 1.097 64.109 63.100 -0.145 0.000 0.902 82 P CB -0.218 31.496 31.700 0.024 0.000 0.789 83 Q N -1.554 118.197 119.800 -0.082 0.000 2.453 83 Q HA -0.233 4.107 4.340 0.000 0.000 0.330 83 Q C -0.298 175.677 176.000 -0.042 0.000 1.417 83 Q CA 0.235 56.002 55.803 -0.060 0.000 0.902 83 Q CB -1.479 27.212 28.738 -0.079 0.000 1.154 83 Q HN 0.321 nan 8.270 nan 0.000 0.395 84 A N 0.304 123.111 122.820 -0.022 0.000 2.604 84 A HA 0.351 4.671 4.320 0.000 0.000 0.248 84 A C 1.437 179.014 177.584 -0.011 0.000 1.466 84 A CA 0.575 52.604 52.037 -0.013 0.000 1.222 84 A CB -0.363 18.638 19.000 0.002 0.000 0.945 84 A HN 0.719 nan 8.150 nan 0.000 0.600 85 G N -0.647 108.143 108.800 -0.017 0.000 2.421 85 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 85 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 85 G C 0.573 175.465 174.900 -0.014 0.000 1.143 85 G CA 0.903 45.995 45.100 -0.014 0.000 0.784 85 G HN 0.506 nan 8.290 nan 0.000 0.541 86 D N -1.014 119.375 120.400 -0.018 0.000 3.118 86 D HA 0.151 4.791 4.640 0.000 0.000 0.352 86 D C -0.019 176.269 176.300 -0.019 0.000 1.498 86 D CA -0.327 53.663 54.000 -0.016 0.000 0.759 86 D CB 0.951 41.741 40.800 -0.016 0.000 1.251 86 D HN 0.006 nan 8.370 nan 0.000 0.504 87 R N 0.351 120.839 120.500 -0.019 0.000 2.700 87 R HA 0.655 4.995 4.340 0.000 0.000 0.253 87 R C -0.005 176.286 176.300 -0.015 0.000 1.091 87 R CA -0.462 55.627 56.100 -0.020 0.000 1.104 87 R CB 1.623 31.909 30.300 -0.024 0.000 1.202 87 R HN 0.098 nan 8.270 nan 0.000 0.532 88 S N 0.532 116.223 115.700 -0.015 0.000 2.653 88 S HA 0.476 4.946 4.470 0.000 0.000 0.268 88 S C -0.999 173.590 174.600 -0.018 0.000 1.153 88 S CA -0.886 57.303 58.200 -0.018 0.000 1.036 88 S CB 0.871 64.059 63.200 -0.021 0.000 1.103 88 S HN 0.228 nan 8.310 nan 0.000 0.466 89 L N 1.522 122.734 121.223 -0.019 0.000 2.260 89 L HA 0.889 5.229 4.340 0.000 0.000 0.265 89 L C 0.927 177.763 176.870 -0.058 0.000 1.015 89 L CA -0.690 54.134 54.840 -0.027 0.000 0.826 89 L CB 0.972 43.035 42.059 0.008 0.000 1.373 89 L HN 0.888 nan 8.230 nan 0.000 0.450 90 A N -0.029 122.743 122.820 -0.080 0.000 2.728 90 A HA 0.101 4.421 4.320 0.000 0.000 0.258 90 A C 0.508 178.003 177.584 -0.148 0.000 1.454 90 A CA 0.199 52.165 52.037 -0.117 0.000 1.146 90 A CB -1.427 17.510 19.000 -0.105 0.000 0.985 90 A HN 0.732 nan 8.150 nan 0.000 0.603 91 D N -1.214 119.125 120.400 -0.102 0.000 2.349 91 D HA -0.091 4.549 4.640 0.000 0.000 0.224 91 D C 0.570 176.804 176.300 -0.110 0.000 1.029 91 D CA 0.168 54.132 54.000 -0.060 0.000 0.879 91 D CB -0.187 40.611 40.800 -0.003 0.000 0.906 91 D HN 0.247 nan 8.370 nan 0.000 0.528 92 D N -0.256 119.996 120.400 -0.247 0.000 2.332 92 D HA -0.186 4.454 4.640 0.000 0.000 0.209 92 D C 0.064 176.271 176.300 -0.154 0.000 0.988 92 D CA 0.833 54.678 54.000 -0.259 0.000 0.912 92 D CB -0.054 40.512 40.800 -0.390 0.000 0.899 92 D HN 0.463 nan 8.370 nan 0.000 0.477 93 Y N -0.332 119.978 120.300 0.017 0.000 2.418 93 Y HA 0.153 4.703 4.550 -0.000 0.000 0.327 93 Y C 1.580 177.492 175.900 0.019 0.000 1.309 93 Y CA -1.318 56.789 58.100 0.012 0.000 1.423 93 Y CB 0.772 39.233 38.460 0.002 0.000 1.423 93 Y HN -0.251 nan 8.280 nan 0.000 0.532 94 D N -0.909 119.612 120.400 0.202 0.000 2.269 94 D HA -0.056 4.584 4.640 0.000 0.000 0.220 94 D C -0.722 175.638 176.300 0.101 0.000 0.962 94 D CA 1.018 55.096 54.000 0.129 0.000 0.884 94 D CB 0.015 40.892 40.800 0.128 0.000 1.023 94 D HN 0.414 nan 8.370 nan 0.000 0.484 95 Y N 0.911 121.124 120.300 -0.146 0.000 2.331 95 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 95 Y C -1.318 174.508 175.900 -0.124 0.000 0.960 95 Y CA -0.908 57.084 58.100 -0.180 0.000 1.130 95 Y CB 1.652 39.858 38.460 -0.423 0.000 1.164 95 Y HN -0.261 nan 8.280 nan 0.000 0.458 96 V N 8.149 127.990 119.914 -0.122 0.000 2.733 96 V HA 0.579 4.699 4.120 0.000 0.000 0.306 96 V C -1.390 174.637 176.094 -0.112 0.000 1.084 96 V CA -0.608 61.687 62.300 -0.007 0.000 0.905 96 V CB 1.888 33.775 31.823 0.108 0.000 1.010 96 V HN 0.942 nan 8.190 nan 0.000 0.424 97 M N 5.631 125.182 119.600 -0.082 0.000 2.690 97 M HA 0.545 5.026 4.480 0.000 0.000 0.302 97 M C -1.677 174.677 176.300 0.089 0.000 1.234 97 M CA -0.740 54.498 55.300 -0.104 0.000 0.853 97 M CB 2.709 35.088 32.600 -0.368 0.000 1.748 97 M HN 0.755 nan 8.290 nan 0.000 0.469 98 Y N -0.296 120.023 120.300 0.032 0.000 2.409 98 Y HA 0.770 5.320 4.550 0.000 0.000 0.339 98 Y C -0.246 175.816 175.900 0.271 0.000 1.033 98 Y CA -0.056 58.021 58.100 -0.037 0.000 1.094 98 Y CB 1.887 40.139 38.460 -0.346 0.000 1.210 98 Y HN 0.735 nan 8.280 nan 0.000 0.456 99 G N 1.554 110.176 108.800 -0.297 0.000 2.682 99 G HA2 0.538 4.498 3.960 0.000 0.000 0.303 99 G HA3 0.538 4.498 3.960 0.000 0.000 0.303 99 G C -1.723 172.944 174.900 -0.388 0.000 1.341 99 G CA -0.986 43.892 45.100 -0.371 0.000 0.784 99 G HN 0.507 nan 8.290 nan 0.000 0.497 100 T N 0.223 114.601 114.554 -0.292 0.000 2.881 100 T HA 0.689 5.039 4.350 0.000 0.000 0.290 100 T C 0.070 174.611 174.700 -0.265 0.000 1.000 100 T CA 0.033 62.021 62.100 -0.187 0.000 0.978 100 T CB 1.606 70.409 68.868 -0.108 0.000 0.997 100 T HN 1.104 nan 8.240 nan 0.000 0.443 101 A N 2.567 125.140 122.820 -0.412 0.000 2.354 101 A HA 0.709 5.029 4.320 0.000 0.000 0.269 101 A C -0.051 177.512 177.584 -0.034 0.000 1.109 101 A CA -0.474 51.188 52.037 -0.624 0.000 0.800 101 A CB 0.103 18.674 19.000 -0.716 0.000 1.045 101 A HN 1.027 nan 8.150 nan 0.000 0.489 102 Y N 1.231 121.439 120.300 -0.153 0.000 2.954 102 Y HA 0.528 5.078 4.550 0.000 0.000 0.144 102 Y C 0.505 176.489 175.900 0.141 0.000 0.882 102 Y CA -0.937 57.148 58.100 -0.024 0.000 1.796 102 Y CB -0.104 38.309 38.460 -0.079 0.000 1.228 102 Y HN 0.275 nan 8.280 nan 0.000 0.369 103 K N 1.461 121.825 120.400 -0.060 0.000 2.401 103 K HA 0.128 4.448 4.320 0.000 0.000 0.278 103 K C -1.671 175.093 176.600 0.273 0.000 1.018 103 K CA 0.029 56.357 56.287 0.067 0.000 0.981 103 K CB 0.329 32.746 32.500 -0.139 0.000 0.933 103 K HN 0.374 nan 8.250 nan 0.000 0.477 104 F N 1.938 121.866 119.950 -0.037 0.000 2.366 104 F HA 0.179 4.706 4.527 -0.000 0.000 0.328 104 F C 0.910 176.713 175.800 0.006 0.000 1.180 104 F CA -0.675 57.312 58.000 -0.023 0.000 1.232 104 F CB 0.345 39.325 39.000 -0.034 0.000 1.513 104 F HN 0.437 nan 8.300 nan 0.000 0.540 105 E N 1.426 121.702 120.200 0.126 0.000 2.366 105 E HA 0.089 4.439 4.350 0.000 0.000 0.266 105 E C -0.333 176.299 176.600 0.054 0.000 1.051 105 E CA -0.106 56.358 56.400 0.108 0.000 0.884 105 E CB 0.827 30.640 29.700 0.189 0.000 1.006 105 E HN 0.353 nan 8.360 nan 0.000 0.417 106 E N 3.646 123.877 120.200 0.051 0.000 2.149 106 E HA 0.186 4.536 4.350 0.000 0.000 0.255 106 E C -1.269 175.348 176.600 0.028 0.000 0.888 106 E CA -0.595 55.825 56.400 0.033 0.000 0.742 106 E CB 1.515 31.238 29.700 0.038 0.000 1.164 106 E HN 0.261 nan 8.360 nan 0.000 0.422 107 V N 3.578 123.504 119.914 0.019 0.000 2.521 107 V HA -0.014 4.106 4.120 0.000 0.000 0.286 107 V C 0.404 176.509 176.094 0.017 0.000 1.034 107 V CA 0.035 62.345 62.300 0.018 0.000 1.045 107 V CB 1.158 32.987 31.823 0.011 0.000 0.974 107 V HN 0.720 nan 8.190 nan 0.000 0.480 108 S N 6.122 121.833 115.700 0.018 0.000 2.546 108 S HA -0.037 4.433 4.470 0.000 0.000 0.298 108 S C 0.673 175.283 174.600 0.017 0.000 1.277 108 S CA 0.814 59.024 58.200 0.017 0.000 1.033 108 S CB -0.173 63.036 63.200 0.015 0.000 0.760 108 S HN 1.080 nan 8.310 nan 0.000 0.488 109 K N 0.643 121.054 120.400 0.018 0.000 2.004 109 K HA -0.307 4.013 4.320 0.000 0.000 0.330 109 K C 0.168 176.781 176.600 0.022 0.000 1.691 109 K CA 1.592 57.890 56.287 0.019 0.000 0.727 109 K CB -1.462 31.049 32.500 0.018 0.000 0.956 109 K HN 0.583 nan 8.250 nan 0.000 0.826 110 D N 0.374 120.789 120.400 0.024 0.000 2.310 110 D HA 0.019 4.659 4.640 0.000 0.000 0.212 110 D C 0.684 177.001 176.300 0.027 0.000 0.965 110 D CA 0.784 54.802 54.000 0.029 0.000 0.879 110 D CB -0.280 40.541 40.800 0.034 0.000 0.921 110 D HN 0.339 nan 8.370 nan 0.000 0.510 111 L N 0.533 121.770 121.223 0.023 0.000 2.543 111 L HA 0.119 4.459 4.340 0.000 0.000 0.285 111 L C 0.426 177.297 176.870 0.000 0.000 1.236 111 L CA 0.903 55.751 54.840 0.014 0.000 0.871 111 L CB 0.034 42.100 42.059 0.011 0.000 1.121 111 L HN 0.158 nan 8.230 nan 0.000 0.501 112 I N 1.641 122.198 120.570 -0.022 0.000 2.841 112 I HA 0.740 4.910 4.170 0.000 0.000 0.298 112 I C -1.479 174.570 176.117 -0.113 0.000 1.304 112 I CA -0.471 60.800 61.300 -0.049 0.000 1.019 112 I CB 1.875 39.853 38.000 -0.038 0.000 1.282 112 I HN 0.620 nan 8.210 nan 0.000 0.432 113 A N 6.518 129.243 122.820 -0.159 0.000 2.402 113 A HA 0.676 4.996 4.320 0.000 0.000 0.291 113 A C -1.287 176.058 177.584 -0.398 0.000 1.051 113 A CA -0.513 51.352 52.037 -0.286 0.000 0.716 113 A CB 1.373 20.185 19.000 -0.312 0.000 1.223 113 A HN 0.812 nan 8.150 nan 0.000 0.425 114 V N 0.115 119.746 119.914 -0.473 0.000 2.539 114 V HA 0.773 4.893 4.120 0.000 0.000 0.292 114 V C -0.956 174.836 176.094 -0.504 0.000 1.045 114 V CA -0.774 61.209 62.300 -0.529 0.000 0.945 114 V CB 0.715 32.200 31.823 -0.563 0.000 0.993 114 V HN 0.644 nan 8.190 nan 0.000 0.464 115 Y N 3.240 123.242 120.300 -0.497 0.000 2.331 115 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 115 Y C -0.530 175.030 175.900 -0.565 0.000 0.992 115 Y CA -0.385 57.376 58.100 -0.564 0.000 1.121 115 Y CB 1.730 39.558 38.460 -1.053 0.000 1.184 115 Y HN 0.669 nan 8.280 nan 0.000 0.469 116 Y N 0.867 121.106 120.300 -0.101 0.000 2.446 116 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 116 Y C -0.071 175.772 175.900 -0.095 0.000 0.984 116 Y CA -0.750 57.263 58.100 -0.146 0.000 1.058 116 Y CB 2.410 40.657 38.460 -0.356 0.000 1.220 116 Y HN 0.455 nan 8.280 nan 0.000 0.455 117 S N 3.643 119.269 115.700 -0.124 0.000 2.552 117 S HA 0.626 5.096 4.470 0.000 0.000 0.314 117 S C -1.549 172.791 174.600 -0.432 0.000 1.099 117 S CA -0.531 57.563 58.200 -0.177 0.000 1.070 117 S CB -0.053 63.058 63.200 -0.148 0.000 0.998 117 S HN 0.431 nan 8.310 nan 0.000 0.474 118 F N 3.138 123.133 119.950 0.075 0.000 2.311 118 F HA 0.459 4.986 4.527 -0.000 0.000 0.371 118 F C 1.402 177.210 175.800 0.013 0.000 1.083 118 F CA -0.655 57.369 58.000 0.041 0.000 1.113 118 F CB 0.928 39.947 39.000 0.032 0.000 1.349 118 F HN 0.839 nan 8.300 nan 0.000 0.470 119 G N 1.578 110.440 108.800 0.104 0.000 2.422 119 G HA2 0.020 3.980 3.960 0.000 0.000 0.301 119 G HA3 0.020 3.980 3.960 0.000 0.000 0.301 119 G C 1.180 176.095 174.900 0.025 0.000 0.981 119 G CA 0.726 45.851 45.100 0.042 0.000 0.994 119 G HN 1.661 nan 8.290 nan 0.000 0.514 120 G N -1.798 107.013 108.800 0.018 0.000 2.284 120 G HA2 -0.223 3.737 3.960 0.000 0.000 0.230 120 G HA3 -0.223 3.737 3.960 0.000 0.000 0.230 120 G C 0.525 175.456 174.900 0.052 0.000 1.021 120 G CA 0.178 45.282 45.100 0.006 0.000 0.619 120 G HN 1.305 nan 8.290 nan 0.000 0.510 121 L N 2.105 123.396 121.223 0.113 0.000 2.361 121 L HA 0.526 4.866 4.340 0.000 0.000 0.278 121 L C 0.788 177.839 176.870 0.302 0.000 1.113 121 L CA -0.314 54.627 54.840 0.168 0.000 0.849 121 L CB 0.703 42.862 42.059 0.167 0.000 1.155 121 L HN 0.123 nan 8.230 nan 0.000 0.452 122 L N 4.402 125.767 121.223 0.238 0.000 2.352 122 L HA 0.613 4.953 4.340 0.000 0.000 0.269 122 L C -0.072 176.968 176.870 0.284 0.000 1.034 122 L CA -0.411 54.594 54.840 0.274 0.000 0.806 122 L CB 1.873 44.076 42.059 0.241 0.000 1.244 122 L HN 0.620 nan 8.230 nan 0.000 0.447 123 M N 3.166 122.940 119.600 0.290 0.000 2.213 123 M HA 0.322 4.802 4.480 0.000 0.000 0.286 123 M C -1.358 174.965 176.300 0.038 0.000 1.008 123 M CA -0.486 54.924 55.300 0.184 0.000 0.937 123 M CB 2.024 34.819 32.600 0.325 0.000 1.600 123 M HN 0.608 nan 8.290 nan 0.000 0.450 124 R N 5.012 125.450 120.500 -0.103 0.000 2.287 124 R HA 0.444 4.784 4.340 0.000 0.000 0.316 124 R C -1.850 174.244 176.300 -0.344 0.000 1.050 124 R CA -0.570 55.320 56.100 -0.348 0.000 0.983 124 R CB 0.836 30.929 30.300 -0.344 0.000 1.140 124 R HN 0.656 nan 8.270 nan 0.000 0.528 125 L N 2.932 123.936 121.223 -0.365 0.000 2.289 125 L HA 0.457 4.797 4.340 0.000 0.000 0.285 125 L C -0.779 175.904 176.870 -0.312 0.000 1.049 125 L CA 0.040 54.680 54.840 -0.335 0.000 0.804 125 L CB 1.558 43.379 42.059 -0.396 0.000 1.195 125 L HN 0.660 nan 8.230 nan 0.000 0.428 126 E N 2.824 122.900 120.200 -0.207 0.000 2.293 126 E HA 0.734 5.084 4.350 0.000 0.000 0.270 126 E C -0.785 175.776 176.600 -0.065 0.000 0.879 126 E CA -0.278 56.032 56.400 -0.149 0.000 0.756 126 E CB 1.766 31.395 29.700 -0.119 0.000 1.208 126 E HN 0.866 nan 8.360 nan 0.000 0.428 127 G N 2.376 111.143 108.800 -0.054 0.000 2.562 127 G HA2 0.049 4.009 3.960 0.000 0.000 0.190 127 G HA3 0.049 4.009 3.960 0.000 0.000 0.190 127 G C -0.369 174.549 174.900 0.029 0.000 1.196 127 G CA 0.169 45.275 45.100 0.009 0.000 0.986 127 G HN 0.509 nan 8.290 nan 0.000 0.512 128 N N -2.287 116.465 118.700 0.086 0.000 2.209 128 N HA 0.059 4.799 4.740 0.000 0.000 0.249 128 N C 1.052 176.650 175.510 0.148 0.000 1.146 128 N CA 0.605 53.719 53.050 0.107 0.000 0.800 128 N CB 0.101 38.666 38.487 0.129 0.000 1.521 128 N HN 0.546 nan 8.380 nan 0.000 0.498 129 Y N -0.161 120.169 120.300 0.051 0.000 2.547 129 Y HA 0.505 5.055 4.550 0.000 0.000 0.325 129 Y C 0.967 176.922 175.900 0.093 0.000 1.165 129 Y CA -0.428 57.706 58.100 0.058 0.000 1.300 129 Y CB -0.050 38.435 38.460 0.042 0.000 1.126 129 Y HN -0.215 nan 8.280 nan 0.000 0.513 130 R N 0.883 121.323 120.500 -0.099 0.000 2.316 130 R HA -0.047 4.293 4.340 0.000 0.000 0.202 130 R C 0.959 177.272 176.300 0.021 0.000 1.029 130 R CA 0.400 56.463 56.100 -0.061 0.000 1.018 130 R CB -0.617 29.617 30.300 -0.110 0.000 0.888 130 R HN 0.487 nan 8.270 nan 0.000 0.471 131 N N 0.762 119.497 118.700 0.058 0.000 0.917 131 N HA -0.273 4.467 4.740 0.000 0.000 0.158 131 N C -0.119 175.438 175.510 0.079 0.000 0.322 131 N CA 1.797 54.894 53.050 0.078 0.000 0.870 131 N CB -0.574 37.974 38.487 0.103 0.000 1.729 131 N HN 0.138 nan 8.380 nan 0.000 0.557 132 L N 1.013 122.285 121.223 0.082 0.000 2.416 132 L HA 0.229 4.569 4.340 0.000 0.000 0.243 132 L C 0.984 177.905 176.870 0.086 0.000 1.373 132 L CA 0.148 55.035 54.840 0.080 0.000 1.227 132 L CB -0.575 41.526 42.059 0.069 0.000 1.428 132 L HN 0.323 nan 8.230 nan 0.000 0.425 133 N N 0.386 119.143 118.700 0.094 0.000 2.406 133 N HA 0.020 4.760 4.740 0.000 0.000 0.271 133 N C 0.361 175.943 175.510 0.119 0.000 0.917 133 N CA 0.097 53.207 53.050 0.101 0.000 0.905 133 N CB 0.463 39.010 38.487 0.101 0.000 1.767 133 N HN 0.368 nan 8.380 nan 0.000 0.863 134 N N 1.719 120.493 118.700 0.123 0.000 2.575 134 N HA 0.297 5.037 4.740 0.000 0.000 0.275 134 N C -0.377 175.314 175.510 0.302 0.000 1.202 134 N CA -0.027 53.120 53.050 0.161 0.000 0.945 134 N CB 0.117 38.636 38.487 0.053 0.000 1.247 134 N HN 0.230 nan 8.380 nan 0.000 0.510 135 L N 0.427 121.798 121.223 0.248 0.000 2.529 135 L HA -0.064 4.276 4.340 0.000 0.000 0.287 135 L C 1.634 178.627 176.870 0.205 0.000 1.241 135 L CA 0.218 55.187 54.840 0.214 0.000 0.857 135 L CB 0.556 42.677 42.059 0.104 0.000 1.113 135 L HN 0.238 nan 8.230 nan 0.000 0.504 136 K N 1.636 122.042 120.400 0.012 0.000 2.588 136 K HA -0.162 4.158 4.320 0.000 0.000 0.196 136 K C 0.058 176.667 176.600 0.015 0.000 1.044 136 K CA 0.496 56.741 56.287 -0.070 0.000 0.934 136 K CB -0.276 32.027 32.500 -0.329 0.000 0.773 136 K HN 0.566 nan 8.250 nan 0.000 0.489 137 Q N 1.358 121.196 119.800 0.063 0.000 3.163 137 Q HA -0.149 4.191 4.340 0.000 0.000 0.351 137 Q C 0.354 176.391 176.000 0.062 0.000 1.102 137 Q CA 0.309 56.156 55.803 0.072 0.000 1.201 137 Q CB 0.058 28.860 28.738 0.107 0.000 0.958 137 Q HN 0.183 nan 8.270 nan 0.000 0.419 138 E N 2.803 123.027 120.200 0.041 0.000 2.452 138 E HA -0.226 4.124 4.350 0.000 0.000 0.209 138 E C -0.026 176.608 176.600 0.057 0.000 1.228 138 E CA 0.125 56.545 56.400 0.034 0.000 0.968 138 E CB 0.154 29.881 29.700 0.045 0.000 0.947 138 E HN 0.530 nan 8.360 nan 0.000 0.564 139 N N 0.154 118.888 118.700 0.056 0.000 2.616 139 N HA 0.311 5.051 4.740 0.000 0.000 0.278 139 N C -0.381 175.046 175.510 -0.139 0.000 1.309 139 N CA 0.367 53.438 53.050 0.037 0.000 0.806 139 N CB 0.268 38.863 38.487 0.180 0.000 1.157 139 N HN 0.055 nan 8.380 nan 0.000 0.401 140 A N 0.400 123.247 122.820 0.046 0.000 2.012 140 A HA -0.175 4.145 4.320 0.000 0.000 0.504 140 A C -1.529 176.028 177.584 -0.045 0.000 0.596 140 A CA 0.130 52.224 52.037 0.094 0.000 0.413 140 A CB -2.285 16.886 19.000 0.285 0.000 2.918 140 A HN 0.467 nan 8.150 nan 0.000 0.406 141 Y N 1.566 121.853 120.300 -0.022 0.000 2.323 141 Y HA 0.622 5.172 4.550 0.000 0.000 0.331 141 Y C 0.498 176.430 175.900 0.054 0.000 1.092 141 Y CA -0.768 57.369 58.100 0.061 0.000 1.150 141 Y CB 1.506 40.045 38.460 0.132 0.000 1.200 141 Y HN 0.804 nan 8.280 nan 0.000 0.472 142 L N 4.449 125.774 121.223 0.171 0.000 2.309 142 L HA 0.692 5.032 4.340 0.000 0.000 0.282 142 L C -1.484 175.391 176.870 0.009 0.000 1.036 142 L CA -0.477 54.352 54.840 -0.018 0.000 0.806 142 L CB 0.840 42.717 42.059 -0.303 0.000 1.220 142 L HN 0.504 nan 8.230 nan 0.000 0.429 143 L N 5.821 127.043 121.223 -0.003 0.000 2.422 143 L HA 0.632 4.972 4.340 0.000 0.000 0.264 143 L C -0.911 175.824 176.870 -0.225 0.000 0.984 143 L CA -0.143 54.706 54.840 0.016 0.000 0.819 143 L CB 1.982 44.186 42.059 0.242 0.000 1.330 143 L HN 0.422 nan 8.230 nan 0.000 0.410 144 I N 2.045 122.462 120.570 -0.256 0.000 2.619 144 I HA 0.645 4.815 4.170 0.000 0.000 0.292 144 I C -0.659 175.218 176.117 -0.401 0.000 1.100 144 I CA -0.658 60.393 61.300 -0.414 0.000 1.043 144 I CB 2.434 40.157 38.000 -0.462 0.000 1.239 144 I HN 0.716 nan 8.210 nan 0.000 0.420 145 R N 4.687 124.935 120.500 -0.420 0.000 2.867 145 R HA 0.748 5.088 4.340 0.000 0.000 0.268 145 R C -0.584 175.673 176.300 -0.071 0.000 1.014 145 R CA -0.795 55.221 56.100 -0.139 0.000 0.946 145 R CB 1.233 31.612 30.300 0.131 0.000 1.208 145 R HN 0.447 nan 8.270 nan 0.000 0.477 146 R N 0.000 120.546 120.500 0.077 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.195 56.100 0.159 0.000 0.921 146 R CB 0.000 30.365 30.300 0.108 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535