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 2nvz_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 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 N N 2.251 120.929 118.700 -0.038 0.000 2.328 3 N HA 0.531 5.271 4.740 0.000 0.000 0.299 3 N C -0.532 174.932 175.510 -0.076 0.000 1.179 3 N CA -0.334 52.687 53.050 -0.050 0.000 0.793 3 N CB 1.716 40.174 38.487 -0.048 0.000 1.366 3 N HN 0.405 nan 8.380 nan 0.000 0.493 4 T N -0.582 113.929 114.554 -0.071 0.000 2.908 4 T HA 0.145 4.495 4.350 0.000 0.000 0.301 4 T C 1.478 176.087 174.700 -0.152 0.000 1.019 4 T CA -0.070 61.978 62.100 -0.087 0.000 1.152 4 T CB 0.472 69.318 68.868 -0.036 0.000 0.966 4 T HN 0.353 nan 8.240 nan 0.000 0.540 5 L N 0.650 121.729 121.223 -0.240 0.000 2.362 5 L HA 0.275 4.615 4.340 0.000 0.000 0.204 5 L C 1.022 177.330 176.870 -0.936 0.000 1.060 5 L CA 0.504 54.983 54.840 -0.602 0.000 0.827 5 L CB -0.001 41.633 42.059 -0.708 0.000 1.027 5 L HN 0.608 nan 8.230 nan 0.000 0.474 6 F N -1.456 118.542 119.950 0.080 0.000 1.948 6 F HA 0.285 4.812 4.527 0.000 0.000 0.221 6 F C -0.294 175.573 175.800 0.111 0.000 1.234 6 F CA -0.397 57.668 58.000 0.108 0.000 1.301 6 F CB -0.215 38.859 39.000 0.123 0.000 1.848 6 F HN -0.095 nan 8.300 nan 0.000 0.260 7 D N 0.772 121.377 120.400 0.342 0.000 10.441 7 D HA -0.089 4.551 4.640 0.000 0.000 0.313 7 D C -1.336 175.096 176.300 0.220 0.000 2.994 7 D CA 0.597 54.746 54.000 0.249 0.000 2.691 7 D CB -0.305 40.611 40.800 0.192 0.000 1.149 7 D HN 0.435 nan 8.370 nan 0.000 0.886 8 D N 2.322 122.834 120.400 0.187 0.000 2.663 8 D HA 0.353 4.993 4.640 0.000 0.000 0.233 8 D C -0.555 175.615 176.300 -0.217 0.000 1.240 8 D CA -0.567 53.383 54.000 -0.083 0.000 0.774 8 D CB 1.237 41.856 40.800 -0.302 0.000 1.443 8 D HN 0.399 nan 8.370 nan 0.000 0.441 9 I N 2.583 122.958 120.570 -0.325 0.000 2.395 9 I HA 0.302 4.472 4.170 0.000 0.000 0.289 9 I C -0.196 175.642 176.117 -0.465 0.000 1.023 9 I CA -0.150 61.026 61.300 -0.207 0.000 1.350 9 I CB 0.498 38.447 38.000 -0.086 0.000 1.409 9 I HN 0.164 nan 8.210 nan 0.000 0.507 10 F N 3.504 123.476 119.950 0.036 0.000 2.654 10 F HA 0.581 5.108 4.527 0.000 0.000 0.334 10 F C -0.036 175.781 175.800 0.029 0.000 1.078 10 F CA -0.698 57.317 58.000 0.025 0.000 0.986 10 F CB 1.444 40.455 39.000 0.018 0.000 1.362 10 F HN 0.304 nan 8.300 nan 0.000 0.498 11 Q N 0.972 120.915 119.800 0.239 0.000 2.268 11 Q HA 0.449 4.789 4.340 0.000 0.000 0.266 11 Q C -1.826 174.240 176.000 0.110 0.000 1.006 11 Q CA -0.652 55.233 55.803 0.136 0.000 0.824 11 Q CB 2.670 31.459 28.738 0.086 0.000 1.306 11 Q HN 0.529 nan 8.270 nan 0.000 0.424 12 V N 3.339 123.303 119.914 0.083 0.000 2.485 12 V HA 0.003 4.123 4.120 0.000 0.000 0.287 12 V C 1.084 177.204 176.094 0.044 0.000 1.022 12 V CA 1.090 63.423 62.300 0.056 0.000 1.067 12 V CB 0.968 32.818 31.823 0.045 0.000 0.967 12 V HN 0.959 nan 8.190 nan 0.000 0.479 13 S N 2.892 118.614 115.700 0.038 0.000 2.499 13 S HA 0.238 4.708 4.470 0.000 0.000 0.225 13 S C 0.457 175.071 174.600 0.024 0.000 1.050 13 S CA -0.196 58.022 58.200 0.030 0.000 0.928 13 S CB 0.525 63.744 63.200 0.031 0.000 0.803 13 S HN 0.740 nan 8.310 nan 0.000 0.506 14 E N 0.201 120.414 120.200 0.022 0.000 2.321 14 E HA 0.483 4.833 4.350 0.000 0.000 0.278 14 E C -2.253 174.359 176.600 0.020 0.000 0.902 14 E CA -0.524 55.887 56.400 0.019 0.000 0.758 14 E CB 2.872 32.583 29.700 0.018 0.000 1.213 14 E HN 0.087 nan 8.360 nan 0.000 0.426 15 V N 4.778 124.704 119.914 0.020 0.000 2.325 15 V HA 0.309 4.429 4.120 0.000 0.000 0.280 15 V C -1.217 174.893 176.094 0.027 0.000 1.016 15 V CA -0.418 61.896 62.300 0.023 0.000 0.818 15 V CB 1.345 33.179 31.823 0.019 0.000 1.019 15 V HN 0.621 nan 8.190 nan 0.000 0.434 16 D N 8.747 129.167 120.400 0.033 0.000 2.473 16 D HA 0.385 5.025 4.640 0.000 0.000 0.226 16 D C -2.360 173.972 176.300 0.053 0.000 1.089 16 D CA -1.513 52.509 54.000 0.037 0.000 0.883 16 D CB 2.068 42.889 40.800 0.035 0.000 1.029 16 D HN 0.423 nan 8.370 nan 0.000 0.517 17 P HA 0.172 nan 4.420 nan 0.000 0.249 17 P C 0.177 177.514 177.300 0.062 0.000 1.737 17 P CA -0.316 62.824 63.100 0.066 0.000 1.128 17 P CB -0.059 31.670 31.700 0.048 0.000 1.942 18 G N 3.417 112.271 108.800 0.090 0.000 2.475 18 G HA2 0.159 4.119 3.960 0.000 0.000 0.322 18 G HA3 0.159 4.119 3.960 0.000 0.000 0.322 18 G C 0.557 175.451 174.900 -0.009 0.000 1.044 18 G CA -0.531 44.600 45.100 0.051 0.000 1.047 18 G HN 0.198 nan 8.290 nan 0.000 0.436 19 R N 0.048 120.488 120.500 -0.100 0.000 3.627 19 R HA -0.198 4.142 4.340 0.000 0.000 0.281 19 R C -1.065 174.947 176.300 -0.480 0.000 1.140 19 R CA 1.069 57.008 56.100 -0.269 0.000 0.761 19 R CB -2.555 27.541 30.300 -0.339 0.000 1.181 19 R HN 0.729 nan 8.270 nan 0.000 0.472 20 Y N -1.548 118.758 120.300 0.010 0.000 2.479 20 Y HA 0.313 4.864 4.550 0.000 0.000 0.338 20 Y C 1.237 177.146 175.900 0.016 0.000 1.055 20 Y CA -0.962 57.146 58.100 0.014 0.000 1.023 20 Y CB 1.585 40.056 38.460 0.018 0.000 1.287 20 Y HN -0.245 nan 8.280 nan 0.000 0.447 21 N N 1.665 120.478 118.700 0.187 0.000 2.182 21 N HA 0.018 4.758 4.740 0.000 0.000 0.186 21 N C -0.334 175.236 175.510 0.100 0.000 1.036 21 N CA 0.885 54.000 53.050 0.110 0.000 0.850 21 N CB 0.250 38.782 38.487 0.076 0.000 1.010 21 N HN 0.546 nan 8.380 nan 0.000 0.432 22 K N 1.137 121.596 120.400 0.098 0.000 2.098 22 K HA 0.362 4.682 4.320 0.000 0.000 0.261 22 K C -0.232 176.394 176.600 0.042 0.000 0.987 22 K CA -0.477 55.849 56.287 0.064 0.000 0.916 22 K CB 2.177 34.703 32.500 0.043 0.000 1.039 22 K HN -0.214 nan 8.250 nan 0.000 0.455 23 V N 1.107 121.039 119.914 0.031 0.000 3.677 23 V HA -0.232 3.888 4.120 0.000 0.000 0.479 23 V C 0.079 176.168 176.094 -0.008 0.000 0.682 23 V CA -0.020 62.274 62.300 -0.010 0.000 1.977 23 V CB -1.536 30.219 31.823 -0.113 0.000 2.402 23 V HN 1.018 nan 8.190 nan 0.000 0.501 24 C N 5.271 124.596 119.300 0.042 0.000 2.551 24 C HA 0.845 5.305 4.460 0.000 0.000 0.377 24 C C 0.795 175.808 174.990 0.040 0.000 1.622 24 C CA -0.320 58.734 59.018 0.060 0.000 1.980 24 C CB 1.618 29.396 27.740 0.063 0.000 1.946 24 C HN 1.006 nan 8.230 nan 0.000 0.525 25 R N 0.673 121.203 120.500 0.051 0.000 2.562 25 R HA 0.750 5.090 4.340 0.000 0.000 0.298 25 R C -1.529 174.786 176.300 0.026 0.000 0.961 25 R CA -0.342 55.780 56.100 0.036 0.000 0.881 25 R CB 1.119 31.448 30.300 0.048 0.000 1.159 25 R HN 0.594 nan 8.270 nan 0.000 0.450 26 I N 2.475 123.051 120.570 0.010 0.000 2.466 26 I HA 0.309 4.479 4.170 0.000 0.000 0.289 26 I C -1.133 174.979 176.117 -0.009 0.000 1.026 26 I CA -0.482 60.819 61.300 0.002 0.000 1.078 26 I CB 1.928 39.924 38.000 -0.006 0.000 1.249 26 I HN 0.692 nan 8.210 nan 0.000 0.429 27 E N 5.822 126.023 120.200 0.002 0.000 2.156 27 E HA 0.823 5.173 4.350 0.000 0.000 0.279 27 E C -1.448 175.157 176.600 0.008 0.000 0.965 27 E CA -0.551 55.849 56.400 0.001 0.000 0.789 27 E CB 1.290 30.997 29.700 0.011 0.000 1.098 27 E HN 0.674 nan 8.360 nan 0.000 0.397 28 A N 3.052 125.873 122.820 0.002 0.000 2.422 28 A HA 0.809 5.129 4.320 0.000 0.000 0.302 28 A C -1.134 176.508 177.584 0.096 0.000 1.041 28 A CA -0.344 51.720 52.037 0.044 0.000 0.708 28 A CB 1.628 20.640 19.000 0.020 0.000 1.257 28 A HN 0.676 nan 8.150 nan 0.000 0.414 29 A N 0.985 123.885 122.820 0.133 0.000 2.312 29 A HA 0.762 5.082 4.320 0.000 0.000 0.328 29 A C 0.483 178.192 177.584 0.210 0.000 1.158 29 A CA -0.097 52.025 52.037 0.142 0.000 0.821 29 A CB 0.871 19.918 19.000 0.078 0.000 1.170 29 A HN 1.527 nan 8.150 nan 0.000 0.490 30 S N 0.584 116.386 115.700 0.170 0.000 2.580 30 S HA 0.426 4.896 4.470 0.000 0.000 0.274 30 S C 0.354 174.897 174.600 -0.095 0.000 1.329 30 S CA -0.137 58.057 58.200 -0.011 0.000 1.036 30 S CB 0.152 63.314 63.200 -0.063 0.000 0.919 30 S HN 0.736 nan 8.310 nan 0.000 0.515 31 T N 4.282 118.708 114.554 -0.215 0.000 2.817 31 T HA 0.433 4.783 4.350 0.000 0.000 0.293 31 T C 1.061 175.700 174.700 -0.101 0.000 0.964 31 T CA 0.166 62.192 62.100 -0.123 0.000 1.085 31 T CB 0.874 69.673 68.868 -0.115 0.000 0.921 31 T HN 0.949 nan 8.240 nan 0.000 0.502 32 T N 1.328 115.854 114.554 -0.046 0.000 13.029 32 T HA -0.216 4.134 4.350 0.000 0.000 0.417 32 T C 0.436 175.134 174.700 -0.003 0.000 1.457 32 T CA 0.750 62.839 62.100 -0.018 0.000 2.388 32 T CB -1.000 67.861 68.868 -0.011 0.000 2.799 32 T HN 0.651 nan 8.240 nan 0.000 0.661 33 Q N 2.951 122.745 119.800 -0.009 0.000 2.452 33 Q HA 0.245 4.585 4.340 0.000 0.000 0.230 33 Q C 0.593 176.595 176.000 0.003 0.000 1.180 33 Q CA 0.039 55.855 55.803 0.022 0.000 0.914 33 Q CB 0.586 29.346 28.738 0.035 0.000 1.408 33 Q HN 0.574 nan 8.270 nan 0.000 0.520 34 D N 1.790 122.198 120.400 0.014 0.000 2.126 34 D HA -0.232 4.408 4.640 0.000 0.000 0.190 34 D C 0.664 176.970 176.300 0.011 0.000 1.001 34 D CA 1.406 55.413 54.000 0.012 0.000 0.841 34 D CB 0.027 40.836 40.800 0.015 0.000 0.949 34 D HN 0.601 nan 8.370 nan 0.000 0.446 35 Q N 0.428 120.236 119.800 0.014 0.000 2.613 35 Q HA 0.290 4.630 4.340 0.000 0.000 0.228 35 Q C -0.446 175.544 176.000 -0.016 0.000 1.318 35 Q CA -0.225 55.581 55.803 0.006 0.000 0.907 35 Q CB -0.197 28.553 28.738 0.019 0.000 1.593 35 Q HN 0.229 nan 8.270 nan 0.000 0.559 36 C N 2.937 122.230 119.300 -0.010 0.000 3.213 36 C HA 0.448 4.908 4.460 0.000 0.000 0.424 36 C C -1.845 173.167 174.990 0.036 0.000 0.995 36 C CA -0.648 58.365 59.018 -0.008 0.000 1.109 36 C CB 1.348 29.072 27.740 -0.026 0.000 1.526 36 C HN 1.025 nan 8.230 nan 0.000 0.616 37 K N 4.056 124.474 120.400 0.029 0.000 2.508 37 K HA 0.900 5.220 4.320 0.000 0.000 0.260 37 K C -1.868 174.734 176.600 0.004 0.000 0.949 37 K CA -0.874 55.435 56.287 0.038 0.000 0.834 37 K CB 2.222 34.730 32.500 0.014 0.000 1.365 37 K HN 0.631 nan 8.250 nan 0.000 0.437 38 L N 0.391 121.603 121.223 -0.018 0.000 2.431 38 L HA 0.569 4.909 4.340 0.000 0.000 0.266 38 L C -1.724 175.096 176.870 -0.083 0.000 0.978 38 L CA 0.257 55.029 54.840 -0.113 0.000 0.822 38 L CB 2.648 44.510 42.059 -0.328 0.000 1.310 38 L HN 0.858 nan 8.230 nan 0.000 0.409 39 T N 5.596 120.108 114.554 -0.069 0.000 2.928 39 T HA 0.760 5.110 4.350 0.000 0.000 0.296 39 T C -1.437 173.249 174.700 -0.024 0.000 1.000 39 T CA -0.358 61.721 62.100 -0.034 0.000 0.989 39 T CB 1.483 70.350 68.868 -0.003 0.000 1.005 39 T HN 0.667 nan 8.240 nan 0.000 0.442 40 L N 1.774 122.984 121.223 -0.022 0.000 2.506 40 L HA 0.602 4.942 4.340 0.000 0.000 0.257 40 L C -1.845 175.030 176.870 0.008 0.000 0.964 40 L CA -0.479 54.363 54.840 0.004 0.000 0.836 40 L CB 2.298 44.334 42.059 -0.038 0.000 1.384 40 L HN 0.484 nan 8.230 nan 0.000 0.410 41 D N 5.107 125.533 120.400 0.043 0.000 2.359 41 D HA 0.396 5.037 4.640 0.000 0.000 0.230 41 D C -0.489 175.825 176.300 0.023 0.000 1.118 41 D CA 0.056 54.074 54.000 0.030 0.000 0.844 41 D CB 1.691 42.509 40.800 0.031 0.000 1.059 41 D HN 0.279 nan 8.370 nan 0.000 0.493 42 I N 2.415 122.992 120.570 0.012 0.000 2.378 42 I HA 0.075 4.245 4.170 0.000 0.000 0.291 42 I C 0.589 176.820 176.117 0.191 0.000 0.992 42 I CA -0.643 60.677 61.300 0.032 0.000 1.154 42 I CB 1.523 39.491 38.000 -0.053 0.000 1.315 42 I HN 0.170 nan 8.210 nan 0.000 0.448 43 N N 6.151 125.076 118.700 0.375 0.000 2.498 43 N HA 0.008 4.748 4.740 0.000 0.000 0.277 43 N C 0.964 176.631 175.510 0.262 0.000 1.208 43 N CA 0.212 53.408 53.050 0.243 0.000 1.029 43 N CB 0.757 39.329 38.487 0.141 0.000 1.403 43 N HN 0.401 nan 8.380 nan 0.000 0.500 44 V N 2.943 122.961 119.914 0.173 0.000 2.490 44 V HA -0.187 3.933 4.120 0.000 0.000 0.250 44 V C 2.254 178.404 176.094 0.094 0.000 1.061 44 V CA 1.532 63.911 62.300 0.131 0.000 1.064 44 V CB -0.386 31.483 31.823 0.077 0.000 0.670 44 V HN 0.666 nan 8.190 nan 0.000 0.461 45 E N -0.156 120.093 120.200 0.081 0.000 2.058 45 E HA -0.220 4.130 4.350 0.000 0.000 0.194 45 E C 2.167 178.804 176.600 0.062 0.000 0.997 45 E CA 1.435 57.868 56.400 0.055 0.000 0.801 45 E CB -0.073 29.652 29.700 0.043 0.000 0.746 45 E HN 0.562 nan 8.360 nan 0.000 0.450 46 L N -0.766 120.507 121.223 0.084 0.000 2.179 46 L HA 0.028 4.368 4.340 0.000 0.000 0.208 46 L C 0.620 177.604 176.870 0.191 0.000 1.096 46 L CA 0.223 55.108 54.840 0.076 0.000 0.779 46 L CB 0.283 42.331 42.059 -0.019 0.000 0.922 46 L HN 0.083 nan 8.230 nan 0.000 0.443 47 F N 2.155 122.160 119.950 0.091 0.000 2.828 47 F HA 0.444 4.971 4.527 0.000 0.000 0.355 47 F C -2.565 173.310 175.800 0.124 0.000 1.200 47 F CA -2.847 55.245 58.000 0.153 0.000 1.062 47 F CB 1.148 40.375 39.000 0.378 0.000 1.351 47 F HN -0.268 nan 8.300 nan 0.000 0.504 48 P HA 0.152 nan 4.420 nan 0.000 0.267 48 P C -1.066 175.969 177.300 -0.443 0.000 1.205 48 P CA 0.118 63.049 63.100 -0.282 0.000 0.765 48 P CB 1.694 33.270 31.700 -0.207 0.000 0.828 49 V N 3.031 122.820 119.914 -0.208 0.000 2.482 49 V HA 0.554 4.674 4.120 0.000 0.000 0.295 49 V C 0.522 176.575 176.094 -0.068 0.000 1.026 49 V CA -0.747 61.467 62.300 -0.143 0.000 0.856 49 V CB 1.400 33.206 31.823 -0.028 0.000 1.001 49 V HN 0.751 nan 8.190 nan 0.000 0.424 50 A N 3.773 126.556 122.820 -0.061 0.000 2.239 50 A HA 0.954 5.274 4.320 0.000 0.000 0.303 50 A C 0.463 178.043 177.584 -0.008 0.000 1.114 50 A CA -0.064 51.955 52.037 -0.030 0.000 0.871 50 A CB 0.787 19.768 19.000 -0.030 0.000 1.201 50 A HN 1.329 nan 8.150 nan 0.000 0.506 51 A N -1.004 121.816 122.820 -0.000 0.000 2.354 51 A HA 0.513 4.833 4.320 0.000 0.000 0.269 51 A C 0.291 177.883 177.584 0.012 0.000 1.109 51 A CA 0.093 52.135 52.037 0.009 0.000 0.800 51 A CB -0.341 18.665 19.000 0.010 0.000 1.045 51 A HN 1.072 nan 8.150 nan 0.000 0.489 52 Q N -0.035 119.778 119.800 0.021 0.000 2.463 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.299 52 Q C -1.202 174.814 176.000 0.026 0.000 1.353 52 Q CA 1.086 56.904 55.803 0.025 0.000 0.828 52 Q CB -1.297 27.453 28.738 0.020 0.000 1.157 52 Q HN 0.819 nan 8.270 nan 0.000 0.436 53 D N 0.207 120.626 120.400 0.032 0.000 2.256 53 D HA 0.376 5.016 4.640 0.000 0.000 0.246 53 D C -0.156 176.185 176.300 0.068 0.000 1.042 53 D CA -0.356 53.667 54.000 0.039 0.000 0.841 53 D CB 1.333 42.145 40.800 0.021 0.000 1.223 53 D HN 0.187 nan 8.370 nan 0.000 0.470 54 S N 1.288 117.034 115.700 0.076 0.000 2.541 54 S HA 0.740 5.210 4.470 0.000 0.000 0.283 54 S C 0.036 174.716 174.600 0.133 0.000 1.196 54 S CA -0.824 57.437 58.200 0.102 0.000 1.062 54 S CB 1.266 64.514 63.200 0.079 0.000 1.009 54 S HN 0.350 nan 8.310 nan 0.000 0.502 55 L N 0.970 122.297 121.223 0.173 0.000 2.242 55 L HA 0.711 5.051 4.340 0.000 0.000 0.261 55 L C -0.460 176.535 176.870 0.209 0.000 1.052 55 L CA -0.986 53.973 54.840 0.198 0.000 0.972 55 L CB 2.075 44.249 42.059 0.193 0.000 1.562 55 L HN 0.763 nan 8.230 nan 0.000 0.509 56 T N 0.248 114.928 114.554 0.210 0.000 3.031 56 T HA 0.440 4.790 4.350 0.000 0.000 0.305 56 T C -0.801 174.037 174.700 0.229 0.000 0.985 56 T CA -0.362 61.876 62.100 0.230 0.000 1.008 56 T CB 1.690 70.686 68.868 0.213 0.000 1.005 56 T HN 0.130 nan 8.240 nan 0.000 0.444 57 V N 3.728 123.810 119.914 0.281 0.000 2.266 57 V HA 0.338 4.458 4.120 0.000 0.000 0.266 57 V C 0.184 176.389 176.094 0.186 0.000 1.036 57 V CA -0.606 61.813 62.300 0.198 0.000 0.828 57 V CB 0.710 32.640 31.823 0.178 0.000 1.081 57 V HN 1.028 nan 8.190 nan 0.000 0.449 58 T N 4.574 119.163 114.554 0.058 0.000 2.882 58 T HA 0.520 4.870 4.350 0.000 0.000 0.287 58 T C 0.991 175.675 174.700 -0.027 0.000 0.992 58 T CA -0.413 61.687 62.100 -0.001 0.000 1.076 58 T CB 2.137 70.880 68.868 -0.209 0.000 0.961 58 T HN 0.188 nan 8.240 nan 0.000 0.490 59 I N 0.885 121.510 120.570 0.091 0.000 3.325 59 I HA 0.407 4.577 4.170 0.000 0.000 0.237 59 I C 1.541 177.694 176.117 0.060 0.000 1.068 59 I CA 0.549 61.934 61.300 0.141 0.000 1.511 59 I CB -1.723 36.533 38.000 0.427 0.000 1.409 59 I HN 0.859 nan 8.210 nan 0.000 0.464 60 A N 1.349 124.174 122.820 0.009 0.000 6.643 60 A HA -0.152 4.168 4.320 0.000 0.000 0.230 60 A C 0.638 178.254 177.584 0.053 0.000 2.273 60 A CA 1.056 53.067 52.037 -0.043 0.000 0.690 60 A CB -1.687 17.243 19.000 -0.117 0.000 0.908 60 A HN 1.022 nan 8.150 nan 0.000 0.366 61 S N -2.491 113.227 115.700 0.031 0.000 3.088 61 S HA 0.551 5.021 4.470 0.000 0.000 0.249 61 S C 0.381 175.056 174.600 0.125 0.000 0.877 61 S CA 1.086 59.389 58.200 0.172 0.000 1.184 61 S CB -0.305 62.979 63.200 0.140 0.000 1.170 61 S HN 2.605 nan 8.310 nan 0.000 0.603 62 S N 0.964 116.580 115.700 -0.139 0.000 4.772 62 S HA 0.480 4.950 4.470 0.000 0.000 0.177 62 S C -0.137 174.235 174.600 -0.380 0.000 1.117 62 S CA -0.246 57.863 58.200 -0.152 0.000 1.250 62 S CB -0.149 63.019 63.200 -0.053 0.000 1.749 62 S HN 0.323 nan 8.310 nan 0.000 0.589 77 R N 3.129 123.650 120.500 0.035 0.000 2.193 77 R HA -0.077 4.263 4.340 0.000 0.000 0.295 77 R C -0.078 176.250 176.300 0.047 0.000 1.096 77 R CA 0.543 56.661 56.100 0.031 0.000 1.042 77 R CB -1.965 28.351 30.300 0.026 0.000 2.840 77 R HN 0.567 nan 8.270 nan 0.000 0.515 78 S N 2.770 118.496 115.700 0.043 0.000 2.580 78 S HA 0.089 4.559 4.470 0.000 0.000 0.266 78 S C -0.087 174.576 174.600 0.105 0.000 1.354 78 S CA -0.480 57.764 58.200 0.073 0.000 1.008 78 S CB 0.629 63.862 63.200 0.056 0.000 0.898 78 S HN 0.574 nan 8.310 nan 0.000 0.555 79 W N 2.596 123.869 121.300 -0.045 0.000 2.481 79 W HA 0.376 5.036 4.660 -0.000 0.000 0.320 79 W C 0.487 176.987 176.519 -0.033 0.000 1.209 79 W CA -0.814 56.502 57.345 -0.049 0.000 1.400 79 W CB 0.242 29.659 29.460 -0.072 0.000 1.361 79 W HN 0.662 nan 8.180 nan 0.000 0.456 80 R N 6.675 126.869 120.500 -0.511 0.000 2.679 80 R HA 0.200 4.540 4.340 0.000 0.000 0.269 80 R C -1.590 174.048 176.300 -1.103 0.000 1.076 80 R CA -1.195 54.569 56.100 -0.560 0.000 1.160 80 R CB -0.225 29.816 30.300 -0.431 0.000 1.054 80 R HN 0.301 nan 8.270 nan 0.000 0.507 81 P HA 0.112 nan 4.420 nan 0.000 0.302 81 P C -2.025 174.981 177.300 -0.490 0.000 1.301 81 P CA -0.751 61.994 63.100 -0.593 0.000 0.745 81 P CB -0.293 31.285 31.700 -0.204 0.000 1.331 82 P HA -0.102 nan 4.420 nan 0.000 0.199 82 P C 0.799 178.017 177.300 -0.136 0.000 1.169 82 P CA 1.420 64.425 63.100 -0.158 0.000 0.900 82 P CB -0.276 31.387 31.700 -0.062 0.000 0.733 83 Q N -2.956 116.790 119.800 -0.090 0.000 2.376 83 Q HA -0.183 4.157 4.340 0.000 0.000 0.187 83 Q C 0.031 176.001 176.000 -0.049 0.000 0.603 83 Q CA 0.607 56.369 55.803 -0.069 0.000 1.346 83 Q CB -2.597 26.091 28.738 -0.082 0.000 1.243 83 Q HN 0.281 nan 8.270 nan 0.000 0.930 84 A N 0.773 123.566 122.820 -0.044 0.000 1.728 84 A HA 0.144 4.464 4.320 0.000 0.000 0.342 84 A C 1.102 178.671 177.584 -0.025 0.000 0.812 84 A CA 1.373 53.392 52.037 -0.029 0.000 1.551 84 A CB -1.495 17.495 19.000 -0.017 0.000 0.630 84 A HN 1.682 nan 8.150 nan 0.000 0.192 85 G N 2.593 111.378 108.800 -0.025 0.000 2.888 85 G HA2 0.213 4.173 3.960 0.000 0.000 0.311 85 G HA3 0.213 4.173 3.960 0.000 0.000 0.311 85 G C 0.451 175.329 174.900 -0.037 0.000 0.310 85 G CA 1.139 46.222 45.100 -0.028 0.000 1.201 85 G HN 1.568 nan 8.290 nan 0.000 0.194 86 D N -0.379 120.005 120.400 -0.027 0.000 3.082 86 D HA -0.140 4.500 4.640 0.000 0.000 0.216 86 D C 1.247 177.539 176.300 -0.013 0.000 1.114 86 D CA 0.798 54.789 54.000 -0.014 0.000 0.886 86 D CB -0.815 39.978 40.800 -0.012 0.000 1.096 86 D HN 0.620 nan 8.370 nan 0.000 0.431 87 R N 0.653 121.141 120.500 -0.020 0.000 4.054 87 R HA 0.317 4.657 4.340 0.000 0.000 0.227 87 R C -0.104 176.191 176.300 -0.009 0.000 1.902 87 R CA 0.677 56.765 56.100 -0.019 0.000 1.590 87 R CB -0.534 29.747 30.300 -0.032 0.000 1.245 87 R HN 0.186 nan 8.270 nan 0.000 0.647 88 S N -1.204 114.495 115.700 -0.001 0.000 3.678 88 S HA -0.196 4.274 4.470 0.000 0.000 0.657 88 S C 0.357 174.967 174.600 0.016 0.000 2.117 88 S CA 0.528 58.733 58.200 0.008 0.000 2.262 88 S CB -0.439 62.762 63.200 0.002 0.000 0.326 88 S HN 0.752 nan 8.310 nan 0.000 1.652 89 L N -3.914 117.327 121.223 0.030 0.000 1.655 89 L HA 0.065 4.405 4.340 0.000 0.000 0.501 89 L C 0.222 177.165 176.870 0.121 0.000 0.746 89 L CA 2.274 57.138 54.840 0.040 0.000 2.829 89 L CB -2.025 40.032 42.059 -0.004 0.000 0.948 89 L HN 1.734 nan 8.230 nan 0.000 0.662 90 A N -0.151 122.736 122.820 0.112 0.000 2.751 90 A HA 0.671 4.991 4.320 0.000 0.000 0.201 90 A C 1.007 178.639 177.584 0.079 0.000 1.619 90 A CA 1.453 53.583 52.037 0.154 0.000 1.607 90 A CB -0.371 18.708 19.000 0.133 0.000 1.580 90 A HN 0.507 nan 8.150 nan 0.000 0.499 91 D N -1.075 119.359 120.400 0.057 0.000 4.280 91 D HA -0.198 4.442 4.640 0.000 0.000 0.243 91 D C 0.359 176.657 176.300 -0.004 0.000 1.332 91 D CA 2.238 56.253 54.000 0.024 0.000 2.260 91 D CB -0.968 39.838 40.800 0.010 0.000 1.234 91 D HN 0.403 nan 8.370 nan 0.000 0.446 92 D N -0.592 119.770 120.400 -0.064 0.000 2.434 92 D HA 0.121 4.761 4.640 0.000 0.000 0.232 92 D C -0.503 175.577 176.300 -0.366 0.000 1.166 92 D CA 0.181 54.071 54.000 -0.184 0.000 0.830 92 D CB -0.213 40.444 40.800 -0.238 0.000 0.960 92 D HN 0.413 nan 8.370 nan 0.000 0.497 93 Y N 0.167 120.478 120.300 0.019 0.000 2.331 93 Y HA 0.140 4.690 4.550 0.000 0.000 0.326 93 Y C 0.811 176.714 175.900 0.005 0.000 1.020 93 Y CA -0.929 57.178 58.100 0.012 0.000 1.136 93 Y CB 1.870 40.337 38.460 0.012 0.000 1.157 93 Y HN -0.223 nan 8.280 nan 0.000 0.444 94 D N 1.660 122.148 120.400 0.146 0.000 2.355 94 D HA -0.114 4.526 4.640 0.000 0.000 0.233 94 D C -0.120 176.181 176.300 0.002 0.000 0.997 94 D CA 0.762 54.802 54.000 0.066 0.000 0.920 94 D CB 0.092 40.941 40.800 0.082 0.000 1.063 94 D HN 0.418 nan 8.370 nan 0.000 0.465 95 Y N 1.969 122.118 120.300 -0.252 0.000 2.436 95 Y HA 0.294 4.844 4.550 0.000 0.000 0.343 95 Y C -0.635 175.128 175.900 -0.229 0.000 1.008 95 Y CA -0.387 57.512 58.100 -0.334 0.000 1.241 95 Y CB 0.549 38.583 38.460 -0.710 0.000 1.153 95 Y HN -0.320 nan 8.280 nan 0.000 0.521 96 V N 7.506 127.421 119.914 0.002 0.000 2.823 96 V HA 0.530 4.650 4.120 0.000 0.000 0.312 96 V C -0.429 175.610 176.094 -0.092 0.000 1.072 96 V CA -0.998 61.303 62.300 0.002 0.000 0.937 96 V CB 2.114 33.959 31.823 0.036 0.000 1.013 96 V HN 0.798 nan 8.190 nan 0.000 0.430 97 M N 3.507 122.988 119.600 -0.198 0.000 2.365 97 M HA 0.433 4.913 4.480 0.000 0.000 0.287 97 M C -1.842 174.253 176.300 -0.341 0.000 1.154 97 M CA -0.404 54.676 55.300 -0.367 0.000 0.941 97 M CB 2.829 34.984 32.600 -0.741 0.000 1.704 97 M HN 0.770 nan 8.290 nan 0.000 0.479 98 Y N 0.887 121.002 120.300 -0.308 0.000 2.419 98 Y HA 0.847 5.397 4.550 0.000 0.000 0.328 98 Y C -0.003 175.969 175.900 0.120 0.000 1.162 98 Y CA 0.405 58.322 58.100 -0.306 0.000 1.174 98 Y CB 1.740 39.882 38.460 -0.529 0.000 1.228 98 Y HN 0.757 nan 8.280 nan 0.000 0.473 99 G N 1.473 109.915 108.800 -0.596 0.000 2.650 99 G HA2 0.518 4.478 3.960 0.000 0.000 0.310 99 G HA3 0.518 4.478 3.960 0.000 0.000 0.310 99 G C -1.676 172.895 174.900 -0.549 0.000 1.270 99 G CA -0.892 43.970 45.100 -0.396 0.000 0.810 99 G HN 0.582 nan 8.290 nan 0.000 0.493 100 T N 0.040 114.427 114.554 -0.278 0.000 2.893 100 T HA 0.724 5.074 4.350 0.000 0.000 0.293 100 T C 0.137 174.924 174.700 0.145 0.000 1.027 100 T CA 0.203 62.248 62.100 -0.090 0.000 0.988 100 T CB 1.652 70.473 68.868 -0.078 0.000 1.043 100 T HN 1.195 nan 8.240 nan 0.000 0.461 101 A N 1.913 124.884 122.820 0.252 0.000 2.304 101 A HA 0.830 5.150 4.320 0.000 0.000 0.271 101 A C -0.385 177.297 177.584 0.164 0.000 1.091 101 A CA -0.385 51.760 52.037 0.180 0.000 0.812 101 A CB 0.172 19.279 19.000 0.179 0.000 1.056 101 A HN 1.028 nan 8.150 nan 0.000 0.489 102 Y N -0.546 119.489 120.300 -0.442 0.000 2.284 102 Y HA 0.515 5.065 4.550 0.000 0.000 0.134 102 Y C 0.207 175.792 175.900 -0.525 0.000 2.010 102 Y CA -1.236 56.655 58.100 -0.348 0.000 1.502 102 Y CB 0.174 38.507 38.460 -0.211 0.000 1.305 102 Y HN 0.354 nan 8.280 nan 0.000 0.280 103 K N 1.357 121.538 120.400 -0.365 0.000 2.401 103 K HA 0.256 4.576 4.320 0.000 0.000 0.278 103 K C -1.763 174.537 176.600 -0.500 0.000 1.018 103 K CA 0.043 56.165 56.287 -0.275 0.000 0.981 103 K CB 0.344 32.798 32.500 -0.076 0.000 0.933 103 K HN 0.235 nan 8.250 nan 0.000 0.477 104 F N 1.291 121.172 119.950 -0.115 0.000 2.450 104 F HA 0.217 4.744 4.527 0.000 0.000 0.332 104 F C 0.929 176.613 175.800 -0.193 0.000 1.093 104 F CA -0.758 57.108 58.000 -0.223 0.000 1.003 104 F CB 1.628 40.520 39.000 -0.180 0.000 1.151 104 F HN 0.528 nan 8.300 nan 0.000 0.474 105 E N 0.988 121.106 120.200 -0.137 0.000 3.552 105 E HA 0.630 4.980 4.350 0.000 0.000 0.264 105 E C -1.251 175.305 176.600 -0.073 0.000 1.170 105 E CA -0.263 56.056 56.400 -0.135 0.000 1.313 105 E CB 0.799 30.318 29.700 -0.302 0.000 1.522 105 E HN 0.644 nan 8.360 nan 0.000 0.653 106 E N -1.767 118.389 120.200 -0.072 0.000 2.412 106 E HA 0.304 4.654 4.350 0.000 0.000 0.283 106 E C -1.534 175.043 176.600 -0.039 0.000 1.160 106 E CA -0.129 56.243 56.400 -0.047 0.000 0.918 106 E CB 1.506 31.192 29.700 -0.025 0.000 1.194 106 E HN 0.165 nan 8.360 nan 0.000 0.428 107 V N 0.796 120.691 119.914 -0.032 0.000 3.524 107 V HA 0.066 4.186 4.120 0.000 0.000 0.257 107 V C 0.161 176.245 176.094 -0.017 0.000 1.775 107 V CA 1.190 63.476 62.300 -0.023 0.000 1.072 107 V CB 1.198 33.005 31.823 -0.027 0.000 0.940 107 V HN 0.565 nan 8.190 nan 0.000 0.357 108 S N -0.330 115.360 115.700 -0.018 0.000 3.526 108 S HA 0.279 4.749 4.470 0.000 0.000 0.222 108 S C 1.302 175.895 174.600 -0.011 0.000 1.001 108 S CA 1.151 59.344 58.200 -0.012 0.000 0.831 108 S CB 0.839 64.033 63.200 -0.010 0.000 0.941 108 S HN 0.575 nan 8.310 nan 0.000 0.585 109 K N 0.214 120.606 120.400 -0.013 0.000 3.003 109 K HA 0.268 4.588 4.320 0.000 0.000 0.213 109 K C -1.342 175.247 176.600 -0.018 0.000 1.785 109 K CA 0.927 57.206 56.287 -0.013 0.000 1.275 109 K CB 0.011 32.506 32.500 -0.008 0.000 2.112 109 K HN 0.158 nan 8.250 nan 0.000 0.542 110 D N 2.891 123.279 120.400 -0.020 0.000 3.205 110 D HA -0.164 4.476 4.640 0.000 0.000 0.227 110 D C -0.413 175.881 176.300 -0.010 0.000 1.171 110 D CA 1.481 55.474 54.000 -0.012 0.000 0.929 110 D CB -1.138 39.660 40.800 -0.003 0.000 0.900 110 D HN 0.447 nan 8.370 nan 0.000 0.404 111 L N -1.811 119.402 121.223 -0.017 0.000 2.334 111 L HA 0.835 5.175 4.340 0.000 0.000 0.270 111 L C 0.479 177.322 176.870 -0.046 0.000 1.018 111 L CA -1.067 53.753 54.840 -0.033 0.000 0.811 111 L CB 2.117 44.154 42.059 -0.037 0.000 1.271 111 L HN 0.225 nan 8.230 nan 0.000 0.443 112 I N 0.895 121.425 120.570 -0.066 0.000 6.991 112 I HA 0.049 4.219 4.170 0.000 0.000 0.305 112 I C -0.814 175.223 176.117 -0.134 0.000 1.833 112 I CA 0.718 61.966 61.300 -0.087 0.000 2.037 112 I CB -0.594 37.366 38.000 -0.066 0.000 3.577 112 I HN 1.313 nan 8.210 nan 0.000 0.169 113 A N 6.474 129.180 122.820 -0.190 0.000 2.582 113 A HA 0.758 5.078 4.320 0.000 0.000 0.297 113 A C -0.853 176.468 177.584 -0.438 0.000 1.059 113 A CA -0.054 51.802 52.037 -0.302 0.000 0.705 113 A CB 1.649 20.445 19.000 -0.340 0.000 1.279 113 A HN 1.575 nan 8.150 nan 0.000 0.404 114 V N -0.710 118.923 119.914 -0.467 0.000 2.716 114 V HA 0.824 4.944 4.120 0.000 0.000 0.304 114 V C -0.760 174.827 176.094 -0.846 0.000 1.053 114 V CA -0.736 61.210 62.300 -0.589 0.000 0.984 114 V CB 1.104 32.613 31.823 -0.523 0.000 1.021 114 V HN 0.766 nan 8.190 nan 0.000 0.467 115 Y N 1.991 121.796 120.300 -0.824 0.000 2.338 115 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 115 Y C -0.632 174.751 175.900 -0.862 0.000 0.968 115 Y CA -0.578 56.996 58.100 -0.876 0.000 1.123 115 Y CB 1.979 39.691 38.460 -1.247 0.000 1.165 115 Y HN 0.660 nan 8.280 nan 0.000 0.452 116 Y N 0.884 121.120 120.300 -0.107 0.000 2.549 116 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 116 Y C 0.068 175.872 175.900 -0.159 0.000 1.053 116 Y CA -0.989 57.012 58.100 -0.165 0.000 1.105 116 Y CB 2.402 40.589 38.460 -0.455 0.000 1.258 116 Y HN 0.392 nan 8.280 nan 0.000 0.478 117 S N 2.825 118.417 115.700 -0.180 0.000 2.524 117 S HA 0.393 4.863 4.470 0.000 0.000 0.227 117 S C -1.361 173.012 174.600 -0.378 0.000 1.304 117 S CA -0.645 57.375 58.200 -0.301 0.000 1.185 117 S CB -0.484 62.488 63.200 -0.380 0.000 1.104 117 S HN 0.537 nan 8.310 nan 0.000 0.475 118 F N 3.016 122.942 119.950 -0.040 0.000 2.652 118 F HA 0.326 4.853 4.527 0.000 0.000 0.352 118 F C 1.751 177.510 175.800 -0.068 0.000 1.259 118 F CA 0.047 58.002 58.000 -0.075 0.000 1.249 118 F CB -0.070 38.895 39.000 -0.057 0.000 1.628 118 F HN 0.795 nan 8.300 nan 0.000 0.654 119 G N 1.205 110.021 108.800 0.027 0.000 2.296 119 G HA2 -0.077 3.883 3.960 0.000 0.000 0.282 119 G HA3 -0.077 3.883 3.960 0.000 0.000 0.282 119 G C 1.065 175.945 174.900 -0.032 0.000 1.014 119 G CA 0.497 45.589 45.100 -0.013 0.000 0.812 119 G HN 1.348 nan 8.290 nan 0.000 0.508 120 G N -1.503 107.266 108.800 -0.052 0.000 2.909 120 G HA2 -0.155 3.805 3.960 0.000 0.000 0.198 120 G HA3 -0.155 3.805 3.960 0.000 0.000 0.198 120 G C 0.474 175.355 174.900 -0.032 0.000 1.124 120 G CA -0.155 44.911 45.100 -0.056 0.000 0.796 120 G HN 1.100 nan 8.290 nan 0.000 0.489 121 L N 3.091 124.328 121.223 0.024 0.000 2.565 121 L HA 0.353 4.693 4.340 0.000 0.000 0.275 121 L C 0.838 177.779 176.870 0.118 0.000 1.137 121 L CA 0.293 55.180 54.840 0.078 0.000 0.915 121 L CB -0.011 42.139 42.059 0.152 0.000 1.232 121 L HN 0.226 nan 8.230 nan 0.000 0.473 122 L N 4.390 125.647 121.223 0.056 0.000 2.416 122 L HA 0.656 4.996 4.340 0.000 0.000 0.263 122 L C -0.009 176.906 176.870 0.074 0.000 1.065 122 L CA -0.584 54.275 54.840 0.031 0.000 0.798 122 L CB 1.701 43.774 42.059 0.024 0.000 1.267 122 L HN 0.626 nan 8.230 nan 0.000 0.467 123 M N 1.296 120.930 119.600 0.055 0.000 2.413 123 M HA 0.455 4.935 4.480 0.000 0.000 0.287 123 M C -1.664 174.683 176.300 0.077 0.000 1.186 123 M CA -0.560 54.791 55.300 0.085 0.000 0.927 123 M CB 2.633 35.324 32.600 0.152 0.000 1.715 123 M HN 0.538 nan 8.290 nan 0.000 0.478 124 R N 4.233 124.763 120.500 0.050 0.000 2.473 124 R HA 0.650 4.990 4.340 0.000 0.000 0.303 124 R C -2.475 173.784 176.300 -0.068 0.000 1.002 124 R CA -0.632 55.487 56.100 0.031 0.000 0.884 124 R CB 1.694 32.071 30.300 0.128 0.000 1.173 124 R HN 0.801 nan 8.270 nan 0.000 0.464 125 L N 2.897 124.031 121.223 -0.147 0.000 2.362 125 L HA 0.531 4.871 4.340 0.000 0.000 0.275 125 L C -0.884 175.874 176.870 -0.187 0.000 0.998 125 L CA -0.191 54.560 54.840 -0.148 0.000 0.820 125 L CB 1.788 43.765 42.059 -0.136 0.000 1.270 125 L HN 0.689 nan 8.230 nan 0.000 0.415 126 E N 2.913 123.031 120.200 -0.136 0.000 2.312 126 E HA 0.779 5.129 4.350 0.000 0.000 0.267 126 E C -1.142 175.389 176.600 -0.115 0.000 0.894 126 E CA -0.603 55.715 56.400 -0.135 0.000 0.773 126 E CB 2.187 31.825 29.700 -0.103 0.000 1.241 126 E HN 0.895 nan 8.360 nan 0.000 0.432 127 G N 2.387 111.117 108.800 -0.117 0.000 2.307 127 G HA2 -0.077 3.883 3.960 0.000 0.000 0.348 127 G HA3 -0.077 3.883 3.960 0.000 0.000 0.348 127 G C -1.414 173.429 174.900 -0.094 0.000 1.603 127 G CA -0.853 44.180 45.100 -0.111 0.000 0.961 127 G HN 0.464 nan 8.290 nan 0.000 0.686 128 N N 1.067 119.756 118.700 -0.018 0.000 2.955 128 N HA 0.245 4.985 4.740 0.000 0.000 0.242 128 N C 0.140 175.781 175.510 0.218 0.000 1.123 128 N CA -0.460 52.622 53.050 0.052 0.000 0.949 128 N CB 0.317 38.826 38.487 0.037 0.000 1.214 128 N HN 0.618 nan 8.380 nan 0.000 0.504 129 Y N 2.323 122.615 120.300 -0.012 0.000 2.482 129 Y HA -0.061 4.489 4.550 0.000 0.000 0.270 129 Y C 1.589 177.491 175.900 0.004 0.000 1.152 129 Y CA -0.541 57.563 58.100 0.007 0.000 1.292 129 Y CB 0.296 38.775 38.460 0.030 0.000 1.070 129 Y HN 0.529 nan 8.280 nan 0.000 0.528 130 R N 0.383 120.964 120.500 0.135 0.000 3.793 130 R HA -0.383 3.957 4.340 0.000 0.000 0.464 130 R C -0.080 176.268 176.300 0.080 0.000 0.241 130 R CA 1.676 57.808 56.100 0.054 0.000 1.464 130 R CB -1.181 29.137 30.300 0.028 0.000 0.954 130 R HN 0.293 nan 8.270 nan 0.000 0.583 131 N N -1.257 117.496 118.700 0.089 0.000 2.572 131 N HA 0.008 4.748 4.740 0.000 0.000 0.336 131 N C 0.910 176.494 175.510 0.123 0.000 0.585 131 N CA 0.555 53.711 53.050 0.176 0.000 1.330 131 N CB 0.230 38.913 38.487 0.327 0.000 1.836 131 N HN 0.607 nan 8.380 nan 0.000 1.694 132 L N 1.179 122.449 121.223 0.078 0.000 4.808 132 L HA -0.246 4.094 4.340 0.000 0.000 0.396 132 L C -0.109 176.795 176.870 0.058 0.000 0.811 132 L CA 2.032 56.896 54.840 0.040 0.000 2.140 132 L CB -1.493 40.577 42.059 0.019 0.000 1.363 132 L HN 0.536 nan 8.230 nan 0.000 0.611 133 N N -0.567 118.192 118.700 0.099 0.000 2.270 133 N HA 0.014 4.754 4.740 0.000 0.000 0.198 133 N C 0.323 175.908 175.510 0.126 0.000 1.117 133 N CA 0.031 53.117 53.050 0.060 0.000 0.845 133 N CB -0.129 38.352 38.487 -0.010 0.000 0.980 133 N HN 0.422 nan 8.380 nan 0.000 0.486 134 N N 1.660 120.545 118.700 0.308 0.000 2.500 134 N HA 0.233 4.973 4.740 0.000 0.000 0.236 134 N C -0.690 174.914 175.510 0.156 0.000 1.022 134 N CA -0.298 52.999 53.050 0.411 0.000 0.935 134 N CB 0.823 39.575 38.487 0.440 0.000 1.147 134 N HN 0.155 nan 8.380 nan 0.000 0.512 135 L N 2.835 124.148 121.223 0.151 0.000 2.439 135 L HA 0.206 4.546 4.340 0.000 0.000 0.261 135 L C 2.022 178.945 176.870 0.087 0.000 1.153 135 L CA -0.510 54.377 54.840 0.078 0.000 0.808 135 L CB 0.762 42.877 42.059 0.093 0.000 1.126 135 L HN 0.451 nan 8.230 nan 0.000 0.460 136 K N 1.514 121.925 120.400 0.018 0.000 2.555 136 K HA -0.044 4.276 4.320 0.000 0.000 0.193 136 K C 0.497 177.271 176.600 0.290 0.000 1.032 136 K CA 0.612 56.968 56.287 0.115 0.000 1.004 136 K CB 0.039 32.550 32.500 0.018 0.000 0.804 136 K HN 0.624 nan 8.250 nan 0.000 0.496 137 Q N 0.988 120.918 119.800 0.217 0.000 2.500 137 Q HA -0.041 4.299 4.340 0.000 0.000 0.215 137 Q C 0.995 177.107 176.000 0.186 0.000 1.062 137 Q CA 0.146 56.056 55.803 0.177 0.000 0.996 137 Q CB 0.925 29.747 28.738 0.140 0.000 1.239 137 Q HN 0.319 nan 8.270 nan 0.000 0.578 138 E N 0.916 121.201 120.200 0.142 0.000 2.051 138 E HA -0.171 4.179 4.350 0.000 0.000 0.192 138 E C -0.287 176.358 176.600 0.074 0.000 0.991 138 E CA 1.118 57.586 56.400 0.114 0.000 0.799 138 E CB -0.017 29.756 29.700 0.121 0.000 0.748 138 E HN 0.444 nan 8.360 nan 0.000 0.449 139 N N 0.491 119.262 118.700 0.118 0.000 2.374 139 N HA 0.331 5.071 4.740 0.000 0.000 0.241 139 N C -1.139 174.359 175.510 -0.019 0.000 1.262 139 N CA 1.243 54.355 53.050 0.104 0.000 0.880 139 N CB 1.182 39.798 38.487 0.216 0.000 1.105 139 N HN 0.428 nan 8.380 nan 0.000 0.438 140 A N 1.062 123.784 122.820 -0.163 0.000 2.246 140 A HA 0.317 4.637 4.320 0.000 0.000 0.302 140 A C -1.737 175.725 177.584 -0.205 0.000 0.999 140 A CA -0.686 51.226 52.037 -0.208 0.000 0.998 140 A CB -0.562 18.150 19.000 -0.480 0.000 1.183 140 A HN 0.467 nan 8.150 nan 0.000 0.351 141 Y N 0.820 121.078 120.300 -0.071 0.000 2.596 141 Y HA 0.834 5.384 4.550 0.000 0.000 0.326 141 Y C 0.101 175.956 175.900 -0.074 0.000 1.167 141 Y CA -0.953 57.136 58.100 -0.019 0.000 1.246 141 Y CB 1.766 40.232 38.460 0.011 0.000 1.347 141 Y HN 0.848 nan 8.280 nan 0.000 0.515 142 L N 1.913 123.141 121.223 0.008 0.000 2.596 142 L HA 0.547 4.887 4.340 0.000 0.000 0.265 142 L C -2.357 174.435 176.870 -0.131 0.000 0.962 142 L CA -0.568 54.203 54.840 -0.115 0.000 0.891 142 L CB 1.050 42.925 42.059 -0.308 0.000 1.248 142 L HN 0.387 nan 8.230 nan 0.000 0.410 143 L N 6.343 127.459 121.223 -0.179 0.000 2.313 143 L HA 0.645 4.985 4.340 0.000 0.000 0.283 143 L C -0.473 176.317 176.870 -0.133 0.000 1.013 143 L CA -0.089 54.599 54.840 -0.253 0.000 0.816 143 L CB 1.652 43.255 42.059 -0.761 0.000 1.236 143 L HN 0.483 nan 8.230 nan 0.000 0.419 144 I N 3.802 124.370 120.570 -0.004 0.000 2.447 144 I HA 0.532 4.702 4.170 0.000 0.000 0.287 144 I C -0.292 175.878 176.117 0.089 0.000 1.023 144 I CA -0.689 60.616 61.300 0.008 0.000 1.083 144 I CB 1.660 39.514 38.000 -0.243 0.000 1.245 144 I HN 0.692 nan 8.210 nan 0.000 0.434 145 R N 5.371 125.992 120.500 0.202 0.000 2.832 145 R HA 0.843 5.183 4.340 0.000 0.000 0.271 145 R C -0.408 175.988 176.300 0.160 0.000 0.996 145 R CA -0.757 55.430 56.100 0.146 0.000 0.977 145 R CB 1.495 31.820 30.300 0.042 0.000 1.168 145 R HN 0.539 nan 8.270 nan 0.000 0.482 146 R N 0.000 120.603 120.500 0.171 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.207 56.100 0.178 0.000 0.921 146 R CB 0.000 30.362 30.300 0.103 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535