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 3ey8_1_A DATA FIRST_RESID 3 DATA SEQUENCE FLXKISHLDH LVLTVADIPT TTKFYEKVLG XKAVSFGSGR IALEFGHQKI DATA SEQUENCE NLHQLGHEFE PKAQNVRTGS ADLCFITDID LSDAXEYVEN QGVVIXEGPV DATA SEQUENCE KRTGAQGAIT SFYFRDPDGN LIEVSTYSN 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 7 I N 3.335 123.901 120.570 -0.008 0.000 2.433 7 I HA 0.160 4.118 4.170 -0.352 0.000 0.292 7 I C 1.402 177.524 176.117 0.008 0.000 1.001 7 I CA -0.271 61.018 61.300 -0.018 0.000 1.119 7 I CB 1.624 39.605 38.000 -0.032 0.000 1.289 7 I HN 0.885 nan 8.210 nan 0.000 0.438 8 S N 5.273 120.989 115.700 0.027 0.000 2.404 8 S HA 0.088 4.346 4.470 -0.352 0.000 0.223 8 S C 0.492 175.214 174.600 0.203 0.000 1.040 8 S CA 0.502 58.773 58.200 0.118 0.000 0.957 8 S CB 0.057 63.376 63.200 0.197 0.000 0.826 8 S HN 0.811 nan 8.310 nan 0.000 0.491 9 H N -0.944 118.119 119.070 -0.011 0.000 2.904 9 H HA 0.432 4.775 4.556 -0.356 0.000 0.290 9 H C -1.707 173.608 175.328 -0.021 0.000 1.437 9 H CA -1.085 54.958 56.048 -0.008 0.000 1.147 9 H CB 0.717 30.481 29.762 0.003 0.000 1.824 9 H HN 0.289 nan 8.280 nan 0.000 0.505 10 L N 1.488 122.708 121.223 -0.005 0.000 2.265 10 L HA 0.201 4.329 4.340 -0.352 0.000 0.288 10 L C 0.588 177.427 176.870 -0.052 0.000 1.058 10 L CA -0.032 54.754 54.840 -0.090 0.000 0.809 10 L CB 0.619 42.668 42.059 -0.017 0.000 1.179 10 L HN 0.779 nan 8.230 nan 0.000 0.429 11 D N 2.517 122.801 120.400 -0.193 0.000 2.120 11 D HA -0.034 4.394 4.640 -0.352 0.000 0.202 11 D C 0.135 176.457 176.300 0.036 0.000 0.972 11 D CA 1.285 55.248 54.000 -0.062 0.000 0.837 11 D CB 0.303 41.053 40.800 -0.083 0.000 0.989 11 D HN 0.736 nan 8.370 nan 0.000 0.469 12 H N -2.522 116.517 119.070 -0.052 0.000 2.902 12 H HA 0.478 4.822 4.556 -0.354 0.000 0.297 12 H C -1.388 173.930 175.328 -0.017 0.000 1.406 12 H CA -1.045 54.981 56.048 -0.037 0.000 1.134 12 H CB 0.453 30.160 29.762 -0.092 0.000 1.833 12 H HN 0.036 nan 8.280 nan 0.000 0.527 13 L N -1.179 120.137 121.223 0.155 0.000 2.479 13 L HA 0.757 4.885 4.340 -0.352 0.000 0.255 13 L C -1.415 175.501 176.870 0.076 0.000 1.026 13 L CA -1.161 53.719 54.840 0.067 0.000 0.842 13 L CB 1.660 43.737 42.059 0.029 0.000 1.444 13 L HN 0.385 nan 8.230 nan 0.000 0.409 14 V N 2.091 121.999 119.914 -0.011 0.000 2.417 14 V HA 0.523 4.432 4.120 -0.352 0.000 0.291 14 V C -0.134 175.890 176.094 -0.118 0.000 1.024 14 V CA -0.367 61.854 62.300 -0.131 0.000 0.861 14 V CB 1.433 33.075 31.823 -0.303 0.000 0.985 14 V HN 0.617 nan 8.190 nan 0.000 0.436 15 L N 4.013 125.170 121.223 -0.110 0.000 2.295 15 L HA 0.515 4.644 4.340 -0.352 0.000 0.285 15 L C 0.285 177.115 176.870 -0.067 0.000 1.035 15 L CA -0.217 54.584 54.840 -0.066 0.000 0.806 15 L CB 1.876 43.911 42.059 -0.040 0.000 1.214 15 L HN 0.562 nan 8.230 nan 0.000 0.426 16 T N 3.228 117.768 114.554 -0.023 0.000 2.744 16 T HA 0.477 4.616 4.350 -0.352 0.000 0.291 16 T C -0.135 174.574 174.700 0.016 0.000 0.957 16 T CA -0.433 61.679 62.100 0.021 0.000 1.002 16 T CB 1.275 70.174 68.868 0.052 0.000 0.919 16 T HN 0.411 nan 8.240 nan 0.000 0.468 17 V N 0.634 120.557 119.914 0.014 0.000 3.001 17 V HA 0.894 4.803 4.120 -0.352 0.000 0.314 17 V C 0.990 177.076 176.094 -0.014 0.000 1.099 17 V CA -0.895 61.409 62.300 0.007 0.000 0.989 17 V CB 1.228 33.065 31.823 0.024 0.000 1.040 17 V HN 0.759 nan 8.190 nan 0.000 0.434 18 A N 1.355 124.166 122.820 -0.014 0.000 1.933 18 A HA 0.052 4.161 4.320 -0.352 0.000 0.218 18 A C 0.870 178.430 177.584 -0.040 0.000 1.175 18 A CA 2.082 54.102 52.037 -0.028 0.000 0.628 18 A CB -0.630 18.359 19.000 -0.017 0.000 0.814 18 A HN 1.132 nan 8.150 nan 0.000 0.444 19 D N -2.459 117.932 120.400 -0.016 0.000 2.616 19 D HA 0.459 4.888 4.640 -0.352 0.000 0.238 19 D C 0.591 176.906 176.300 0.025 0.000 1.354 19 D CA -0.468 53.529 54.000 -0.004 0.000 0.970 19 D CB 0.607 41.413 40.800 0.011 0.000 1.369 19 D HN 0.059 nan 8.370 nan 0.000 0.585 20 I N 4.065 124.650 120.570 0.025 0.000 2.163 20 I HA -0.098 3.860 4.170 -0.352 0.000 0.243 20 I C -0.839 175.324 176.117 0.077 0.000 1.085 20 I CA 0.875 62.208 61.300 0.054 0.000 1.347 20 I CB -0.713 37.321 38.000 0.055 0.000 1.044 20 I HN 0.444 nan 8.210 nan 0.000 0.408 21 P HA -0.126 nan 4.420 nan 0.000 0.216 21 P C 1.624 178.981 177.300 0.095 0.000 1.150 21 P CA 1.559 64.705 63.100 0.077 0.000 0.837 21 P CB -0.103 31.634 31.700 0.062 0.000 0.786 22 T N -1.314 113.292 114.554 0.087 0.000 2.746 22 T HA -0.114 4.025 4.350 -0.352 0.000 0.267 22 T C 1.768 176.564 174.700 0.161 0.000 1.039 22 T CA 1.918 64.079 62.100 0.102 0.000 1.142 22 T CB -1.222 67.686 68.868 0.066 0.000 0.866 22 T HN 0.173 nan 8.240 nan 0.000 0.444 23 T N 1.788 116.439 114.554 0.162 0.000 2.777 23 T HA -0.099 4.040 4.350 -0.352 0.000 0.266 23 T C 2.299 177.226 174.700 0.377 0.000 1.040 23 T CA 1.580 63.841 62.100 0.268 0.000 1.141 23 T CB -0.635 68.353 68.868 0.200 0.000 0.868 23 T HN 0.401 nan 8.240 nan 0.000 0.444 24 T N 2.042 116.740 114.554 0.240 0.000 2.708 24 T HA -0.082 4.056 4.350 -0.352 0.000 0.266 24 T C 2.024 176.857 174.700 0.221 0.000 1.037 24 T CA 1.153 63.382 62.100 0.215 0.000 1.146 24 T CB -0.184 68.767 68.868 0.138 0.000 0.865 24 T HN 0.421 nan 8.240 nan 0.000 0.435 25 K N 0.198 120.709 120.400 0.186 0.000 2.057 25 K HA -0.029 4.079 4.320 -0.352 0.000 0.207 25 K C 1.980 178.673 176.600 0.155 0.000 1.049 25 K CA 1.176 57.548 56.287 0.143 0.000 0.931 25 K CB -0.346 32.222 32.500 0.113 0.000 0.714 25 K HN 0.271 nan 8.250 nan 0.000 0.440 26 F N 0.506 120.497 119.950 0.068 0.000 2.075 26 F HA -0.258 4.051 4.527 -0.364 0.000 0.297 26 F C 1.884 177.657 175.800 -0.045 0.000 1.113 26 F CA 1.542 59.534 58.000 -0.014 0.000 1.218 26 F CB -0.281 38.689 39.000 -0.050 0.000 0.984 26 F HN -0.022 nan 8.300 nan 0.000 0.472 27 Y N 0.759 121.208 120.300 0.249 0.000 2.293 27 Y HA -0.152 4.179 4.550 -0.365 0.000 0.291 27 Y C 2.450 178.351 175.900 0.001 0.000 1.137 27 Y CA 1.690 59.860 58.100 0.118 0.000 1.202 27 Y CB -0.604 37.951 38.460 0.158 0.000 0.990 27 Y HN 0.176 nan 8.280 nan 0.000 0.537 28 E N 0.215 120.510 120.200 0.159 0.000 2.051 28 E HA -0.217 3.922 4.350 -0.352 0.000 0.192 28 E C 1.984 178.597 176.600 0.022 0.000 0.991 28 E CA 1.385 57.835 56.400 0.085 0.000 0.799 28 E CB -0.119 29.632 29.700 0.085 0.000 0.748 28 E HN 0.472 nan 8.360 nan 0.000 0.449 29 K N 0.242 120.620 120.400 -0.036 0.000 2.031 29 K HA -0.052 4.056 4.320 -0.352 0.000 0.205 29 K C 2.153 178.712 176.600 -0.069 0.000 1.049 29 K CA 0.876 57.129 56.287 -0.057 0.000 0.939 29 K CB 0.127 32.554 32.500 -0.121 0.000 0.717 29 K HN -0.052 nan 8.250 nan 0.000 0.438 30 V N 0.983 120.716 119.914 -0.303 0.000 2.535 30 V HA -0.076 3.833 4.120 -0.352 0.000 0.246 30 V C 1.715 177.763 176.094 -0.077 0.000 1.045 30 V CA 1.321 63.404 62.300 -0.362 0.000 1.058 30 V CB -0.109 31.102 31.823 -1.020 0.000 0.689 30 V HN 0.260 nan 8.190 nan 0.000 0.461 31 L N -0.667 120.498 121.223 -0.096 0.000 2.858 31 L HA 0.522 4.651 4.340 -0.352 0.000 0.251 31 L C 1.060 177.899 176.870 -0.052 0.000 1.149 31 L CA 0.443 55.250 54.840 -0.055 0.000 0.955 31 L CB 0.219 42.222 42.059 -0.092 0.000 1.289 31 L HN 0.504 nan 8.230 nan 0.000 0.542 35 A N 3.230 126.102 122.820 0.086 0.000 2.362 35 A HA 0.577 4.686 4.320 -0.352 0.000 0.276 35 A C -0.146 177.488 177.584 0.083 0.000 1.153 35 A CA -0.281 51.811 52.037 0.091 0.000 0.813 35 A CB 0.332 19.388 19.000 0.094 0.000 1.081 35 A HN 0.633 nan 8.150 nan 0.000 0.507 36 V N 0.391 120.364 119.914 0.099 0.000 2.962 36 V HA 0.803 4.712 4.120 -0.352 0.000 0.313 36 V C -0.017 176.169 176.094 0.153 0.000 1.099 36 V CA -0.655 61.709 62.300 0.106 0.000 0.971 36 V CB 1.685 33.562 31.823 0.090 0.000 1.028 36 V HN 0.698 nan 8.190 nan 0.000 0.430 37 S N 3.061 118.836 115.700 0.124 0.000 2.554 37 S HA 0.897 5.156 4.470 -0.352 0.000 0.278 37 S C -0.601 174.116 174.600 0.195 0.000 1.242 37 S CA -0.279 57.982 58.200 0.102 0.000 1.051 37 S CB 0.751 63.974 63.200 0.038 0.000 0.986 37 S HN 1.181 nan 8.310 nan 0.000 0.502 38 F N -0.657 119.293 119.950 -0.000 0.000 2.711 38 F HA 0.788 5.104 4.527 -0.352 0.000 0.313 38 F C 0.396 176.202 175.800 0.010 0.000 1.141 38 F CA -0.232 57.766 58.000 -0.003 0.000 0.941 38 F CB 0.256 39.241 39.000 -0.024 0.000 1.349 38 F HN 0.886 nan 8.300 nan 0.000 0.464 39 G N 0.944 109.794 108.800 0.083 0.000 2.582 39 G HA2 -0.199 3.550 3.960 -0.352 0.000 0.288 39 G HA3 -0.199 3.550 3.960 -0.352 0.000 0.288 39 G C -0.196 174.644 174.900 -0.100 0.000 1.247 39 G CA 0.079 45.169 45.100 -0.017 0.000 0.972 39 G HN 1.590 nan 8.290 nan 0.000 0.557 40 S N 1.183 116.821 115.700 -0.104 0.000 2.835 40 S HA 0.519 4.778 4.470 -0.352 0.000 0.286 40 S C 1.274 175.805 174.600 -0.116 0.000 1.194 40 S CA 1.033 59.190 58.200 -0.071 0.000 1.031 40 S CB -0.556 62.633 63.200 -0.017 0.000 1.216 40 S HN 2.629 nan 8.310 nan 0.000 0.502 41 G N 4.214 112.934 108.800 -0.134 0.000 2.198 41 G HA2 -0.240 3.509 3.960 -0.352 0.000 0.260 41 G HA3 -0.240 3.509 3.960 -0.352 0.000 0.260 41 G C 0.086 174.873 174.900 -0.189 0.000 1.025 41 G CA 0.171 45.196 45.100 -0.124 0.000 0.769 41 G HN 0.672 nan 8.290 nan 0.000 0.507 42 R N -0.891 119.376 120.500 -0.388 0.000 2.596 42 R HA 0.759 4.888 4.340 -0.352 0.000 0.267 42 R C 0.054 176.114 176.300 -0.399 0.000 1.026 42 R CA -0.765 55.004 56.100 -0.552 0.000 1.087 42 R CB 1.065 30.664 30.300 -1.169 0.000 1.132 42 R HN 0.152 nan 8.270 nan 0.000 0.531 43 I N 0.658 121.145 120.570 -0.139 0.000 2.545 43 I HA 0.501 4.460 4.170 -0.352 0.000 0.292 43 I C -0.388 175.902 176.117 0.288 0.000 1.040 43 I CA -0.614 60.742 61.300 0.093 0.000 1.068 43 I CB 1.745 39.785 38.000 0.066 0.000 1.251 43 I HN 0.745 nan 8.210 nan 0.000 0.424 44 A N 6.535 129.538 122.820 0.305 0.000 2.479 44 A HA 0.901 5.010 4.320 -0.352 0.000 0.296 44 A C -1.402 176.239 177.584 0.096 0.000 1.121 44 A CA -0.573 51.571 52.037 0.177 0.000 0.743 44 A CB 1.817 20.837 19.000 0.034 0.000 1.323 44 A HN 0.599 nan 8.150 nan 0.000 0.415 45 L N 1.502 122.763 121.223 0.064 0.000 2.298 45 L HA 0.403 4.532 4.340 -0.352 0.000 0.284 45 L C -0.167 176.785 176.870 0.136 0.000 1.013 45 L CA -0.158 54.738 54.840 0.093 0.000 0.824 45 L CB 1.582 43.672 42.059 0.051 0.000 1.221 45 L HN 0.753 nan 8.230 nan 0.000 0.418 46 E N 3.984 124.246 120.200 0.103 0.000 2.249 46 E HA 0.551 4.690 4.350 -0.352 0.000 0.280 46 E C -1.278 175.424 176.600 0.170 0.000 1.016 46 E CA -0.455 55.968 56.400 0.038 0.000 0.830 46 E CB 1.515 31.212 29.700 -0.004 0.000 1.081 46 E HN 0.359 nan 8.360 nan 0.000 0.395 47 F N -0.221 119.736 119.950 0.012 0.000 2.615 47 F HA 0.611 4.939 4.527 -0.333 0.000 0.312 47 F C 0.528 176.337 175.800 0.015 0.000 1.119 47 F CA -0.473 57.527 58.000 -0.000 0.000 0.979 47 F CB 0.578 39.559 39.000 -0.031 0.000 1.266 47 F HN 0.665 nan 8.300 nan 0.000 0.444 48 G N 2.456 111.286 108.800 0.050 0.000 2.672 48 G HA2 -0.348 3.401 3.960 -0.352 0.000 0.324 48 G HA3 -0.348 3.401 3.960 -0.352 0.000 0.324 48 G C 0.075 174.914 174.900 -0.102 0.000 1.286 48 G CA 0.690 45.727 45.100 -0.104 0.000 1.004 48 G HN 1.109 nan 8.290 nan 0.000 0.548 49 H N 1.306 120.302 119.070 -0.124 0.000 2.472 49 H HA 0.467 4.814 4.556 -0.349 0.000 0.287 49 H C 0.821 176.035 175.328 -0.189 0.000 1.112 49 H CA -0.186 55.782 56.048 -0.134 0.000 1.021 49 H CB 0.330 30.039 29.762 -0.089 0.000 1.635 49 H HN 0.430 nan 8.280 nan 0.000 0.559 50 Q N 1.120 120.726 119.800 -0.324 0.000 2.668 50 Q HA 0.461 4.590 4.340 -0.352 0.000 0.298 50 Q C -0.788 174.784 176.000 -0.714 0.000 1.071 50 Q CA -1.159 54.368 55.803 -0.460 0.000 0.789 50 Q CB 2.825 31.260 28.738 -0.504 0.000 1.497 50 Q HN 0.279 nan 8.270 nan 0.000 0.460 51 K N -0.781 119.351 120.400 -0.448 0.000 2.555 51 K HA 0.600 4.709 4.320 -0.352 0.000 0.279 51 K C -1.527 175.127 176.600 0.089 0.000 0.986 51 K CA -0.758 55.381 56.287 -0.247 0.000 0.880 51 K CB 1.209 33.583 32.500 -0.210 0.000 1.474 51 K HN 0.457 nan 8.250 nan 0.000 0.433 52 I N 2.171 122.855 120.570 0.190 0.000 2.355 52 I HA 0.246 4.204 4.170 -0.352 0.000 0.288 52 I C -0.773 175.357 176.117 0.021 0.000 0.999 52 I CA -1.086 60.296 61.300 0.137 0.000 1.163 52 I CB 1.542 39.606 38.000 0.107 0.000 1.316 52 I HN 0.512 nan 8.210 nan 0.000 0.454 53 N N 7.113 125.807 118.700 -0.009 0.000 2.514 53 N HA 0.465 4.994 4.740 -0.352 0.000 0.277 53 N C -0.776 174.707 175.510 -0.044 0.000 1.126 53 N CA -0.166 52.882 53.050 -0.003 0.000 0.978 53 N CB 1.393 39.860 38.487 -0.034 0.000 1.106 53 N HN 0.416 nan 8.380 nan 0.000 0.461 54 L N 2.145 123.380 121.223 0.020 0.000 2.317 54 L HA 0.420 4.549 4.340 -0.352 0.000 0.281 54 L C 0.126 177.045 176.870 0.081 0.000 1.024 54 L CA -0.622 54.217 54.840 -0.000 0.000 0.810 54 L CB 1.137 43.217 42.059 0.035 0.000 1.240 54 L HN 0.424 nan 8.230 nan 0.000 0.427 55 H N 1.431 120.464 119.070 -0.062 0.000 2.569 55 H HA 0.293 4.640 4.556 -0.349 0.000 0.357 55 H C -0.957 174.337 175.328 -0.056 0.000 1.153 55 H CA -0.797 55.206 56.048 -0.075 0.000 1.193 55 H CB 2.681 32.391 29.762 -0.086 0.000 1.602 55 H HN 0.496 nan 8.280 nan 0.000 0.523 56 Q N 2.547 122.368 119.800 0.035 0.000 2.274 56 Q HA 0.183 4.312 4.340 -0.352 0.000 0.256 56 Q C -0.849 175.047 176.000 -0.173 0.000 0.927 56 Q CA -0.994 54.718 55.803 -0.152 0.000 0.939 56 Q CB 0.897 29.380 28.738 -0.426 0.000 1.201 56 Q HN 0.412 nan 8.270 nan 0.000 0.426 57 L N 4.786 125.945 121.223 -0.107 0.000 2.601 57 L HA 0.107 4.236 4.340 -0.352 0.000 0.277 57 L C 1.099 177.914 176.870 -0.091 0.000 1.219 57 L CA 2.447 57.253 54.840 -0.057 0.000 0.915 57 L CB 0.090 42.129 42.059 -0.034 0.000 1.160 57 L HN 0.951 nan 8.230 nan 0.000 0.494 58 G N 2.221 111.016 108.800 -0.008 0.000 2.234 58 G HA2 -0.265 3.483 3.960 -0.352 0.000 0.235 58 G HA3 -0.265 3.483 3.960 -0.352 0.000 0.235 58 G C 0.445 175.429 174.900 0.140 0.000 0.997 58 G CA 0.316 45.441 45.100 0.040 0.000 0.623 58 G HN 0.812 nan 8.290 nan 0.000 0.514 59 H N 1.386 120.467 119.070 0.019 0.000 2.629 59 H HA 0.404 4.750 4.556 -0.352 0.000 0.357 59 H C 0.082 175.418 175.328 0.013 0.000 1.121 59 H CA -0.367 55.686 56.048 0.008 0.000 1.406 59 H CB 0.695 30.453 29.762 -0.007 0.000 1.456 59 H HN 0.348 nan 8.280 nan 0.000 0.579 60 E N 2.600 122.874 120.200 0.122 0.000 2.299 60 E HA 0.133 4.271 4.350 -0.352 0.000 0.272 60 E C -1.165 175.497 176.600 0.104 0.000 1.043 60 E CA 0.212 56.655 56.400 0.070 0.000 0.895 60 E CB 0.609 30.318 29.700 0.014 0.000 1.011 60 E HN 0.270 nan 8.360 nan 0.000 0.432 61 F N 2.241 122.137 119.950 -0.090 0.000 2.628 61 F HA 0.288 4.605 4.527 -0.350 0.000 0.309 61 F C -1.268 174.503 175.800 -0.049 0.000 1.108 61 F CA -0.656 57.263 58.000 -0.134 0.000 0.971 61 F CB 1.706 40.475 39.000 -0.386 0.000 1.279 61 F HN 0.205 nan 8.300 nan 0.000 0.441 62 E N 4.801 124.605 120.200 -0.658 0.000 2.331 62 E HA 0.436 4.574 4.350 -0.352 0.000 0.275 62 E C -2.649 173.694 176.600 -0.427 0.000 0.895 62 E CA -1.685 54.531 56.400 -0.307 0.000 0.753 62 E CB 2.115 31.703 29.700 -0.187 0.000 1.216 62 E HN 0.345 nan 8.360 nan 0.000 0.434 63 P HA 0.455 nan 4.420 nan 0.000 0.283 63 P C -0.619 176.856 177.300 0.292 0.000 1.271 63 P CA -0.602 62.556 63.100 0.097 0.000 0.841 63 P CB 1.304 33.053 31.700 0.082 0.000 1.122 64 K N -0.944 119.597 120.400 0.236 0.000 2.250 64 K HA 0.809 4.918 4.320 -0.352 0.000 0.261 64 K C -0.730 175.959 176.600 0.149 0.000 1.047 64 K CA -1.212 55.233 56.287 0.264 0.000 0.884 64 K CB 0.645 33.343 32.500 0.331 0.000 1.476 64 K HN 0.339 nan 8.250 nan 0.000 0.445 65 A N 0.710 123.602 122.820 0.119 0.000 2.520 65 A HA -0.048 4.061 4.320 -0.352 0.000 0.235 65 A C 1.194 178.818 177.584 0.067 0.000 1.065 65 A CA 0.374 52.455 52.037 0.073 0.000 0.764 65 A CB 0.278 19.309 19.000 0.053 0.000 1.002 65 A HN 0.883 nan 8.150 nan 0.000 0.502 66 Q N 0.921 120.750 119.800 0.048 0.000 2.096 66 Q HA -0.157 3.972 4.340 -0.352 0.000 0.204 66 Q C -0.237 175.786 176.000 0.038 0.000 0.982 66 Q CA 1.701 57.528 55.803 0.040 0.000 0.850 66 Q CB -0.033 28.721 28.738 0.028 0.000 0.901 66 Q HN 0.781 nan 8.270 nan 0.000 0.422 67 N N 0.805 119.525 118.700 0.034 0.000 2.976 67 N HA 0.192 4.721 4.740 -0.352 0.000 0.255 67 N C -1.441 174.089 175.510 0.033 0.000 1.312 67 N CA -0.146 52.922 53.050 0.030 0.000 0.897 67 N CB 1.633 40.133 38.487 0.021 0.000 1.184 67 N HN -0.036 nan 8.380 nan 0.000 0.497 68 V N 1.670 121.612 119.914 0.046 0.000 2.694 68 V HA 0.044 3.952 4.120 -0.352 0.000 0.306 68 V C 0.672 176.787 176.094 0.034 0.000 1.054 68 V CA 0.481 62.811 62.300 0.050 0.000 1.161 68 V CB 0.207 32.075 31.823 0.074 0.000 0.916 68 V HN 0.517 nan 8.190 nan 0.000 0.490 69 R N 2.983 123.499 120.500 0.027 0.000 2.523 69 R HA 0.362 4.490 4.340 -0.352 0.000 0.278 69 R C -0.357 175.951 176.300 0.013 0.000 1.150 69 R CA -0.140 55.971 56.100 0.017 0.000 0.987 69 R CB 1.433 31.740 30.300 0.012 0.000 1.232 69 R HN 0.849 nan 8.270 nan 0.000 0.424 70 T N 0.967 115.527 114.554 0.010 0.000 2.930 70 T HA 0.404 4.542 4.350 -0.352 0.000 0.306 70 T C 1.139 175.841 174.700 0.003 0.000 1.045 70 T CA 0.414 62.518 62.100 0.006 0.000 1.134 70 T CB 1.224 70.093 68.868 0.002 0.000 0.961 70 T HN 1.229 nan 8.240 nan 0.000 0.545 71 G N 1.711 110.514 108.800 0.004 0.000 2.160 71 G HA2 -0.305 3.444 3.960 -0.352 0.000 0.251 71 G HA3 -0.305 3.444 3.960 -0.352 0.000 0.251 71 G C 0.661 175.561 174.900 -0.000 0.000 1.008 71 G CA 0.555 45.655 45.100 0.001 0.000 0.724 71 G HN 1.706 nan 8.290 nan 0.000 0.514 72 S N -1.631 114.069 115.700 0.001 0.000 2.540 72 S HA 0.727 4.986 4.470 -0.352 0.000 0.218 72 S C 1.065 175.661 174.600 -0.006 0.000 0.977 72 S CA 0.981 59.180 58.200 -0.002 0.000 0.918 72 S CB 0.801 64.001 63.200 0.000 0.000 0.806 72 S HN 1.778 nan 8.310 nan 0.000 0.496 73 A N 1.232 124.050 122.820 -0.004 0.000 2.282 73 A HA 0.699 4.808 4.320 -0.352 0.000 0.319 73 A C -0.641 176.931 177.584 -0.021 0.000 1.121 73 A CA -0.498 51.532 52.037 -0.012 0.000 0.836 73 A CB 0.866 19.865 19.000 -0.003 0.000 1.146 73 A HN 0.269 nan 8.150 nan 0.000 0.494 74 D N 1.293 121.666 120.400 -0.044 0.000 2.323 74 D HA 0.453 4.882 4.640 -0.352 0.000 0.242 74 D C -1.491 174.742 176.300 -0.111 0.000 1.347 74 D CA -0.017 53.950 54.000 -0.056 0.000 0.988 74 D CB 0.356 41.133 40.800 -0.039 0.000 1.314 74 D HN 0.412 nan 8.370 nan 0.000 0.564 75 L N 1.796 122.916 121.223 -0.172 0.000 2.362 75 L HA 0.617 4.746 4.340 -0.352 0.000 0.271 75 L C -0.319 176.273 176.870 -0.464 0.000 1.002 75 L CA -1.113 53.511 54.840 -0.360 0.000 0.818 75 L CB 2.433 44.201 42.059 -0.485 0.000 1.298 75 L HN 0.390 nan 8.230 nan 0.000 0.420 76 C N 2.961 121.937 119.300 -0.541 0.000 2.322 76 C HA 0.675 4.924 4.460 -0.352 0.000 0.324 76 C C -0.574 174.104 174.990 -0.520 0.000 1.249 76 C CA -0.587 58.160 59.018 -0.451 0.000 1.453 76 C CB -0.406 27.170 27.740 -0.274 0.000 2.145 76 C HN 0.604 nan 8.230 nan 0.000 0.466 77 F N 6.198 126.032 119.950 -0.193 0.000 2.450 77 F HA 0.639 4.965 4.527 -0.335 0.000 0.332 77 F C 0.459 176.177 175.800 -0.138 0.000 1.093 77 F CA -0.981 56.922 58.000 -0.161 0.000 1.003 77 F CB 1.095 39.963 39.000 -0.221 0.000 1.151 77 F HN 0.262 nan 8.300 nan 0.000 0.474 78 I N 1.730 122.382 120.570 0.136 0.000 2.385 78 I HA 0.244 4.203 4.170 -0.352 0.000 0.294 78 I C 0.274 176.440 176.117 0.083 0.000 0.988 78 I CA -0.163 61.187 61.300 0.083 0.000 1.265 78 I CB 1.284 39.368 38.000 0.140 0.000 1.388 78 I HN 0.505 nan 8.210 nan 0.000 0.480 79 T N 3.556 118.139 114.554 0.047 0.000 2.888 79 T HA 0.320 4.458 4.350 -0.352 0.000 0.284 79 T C 0.477 175.206 174.700 0.048 0.000 1.017 79 T CA -0.473 61.652 62.100 0.041 0.000 1.022 79 T CB 1.045 69.934 68.868 0.035 0.000 1.013 79 T HN 0.482 nan 8.240 nan 0.000 0.465 80 D N 2.602 123.023 120.400 0.036 0.000 2.350 80 D HA 0.233 4.662 4.640 -0.352 0.000 0.213 80 D C 0.655 176.969 176.300 0.023 0.000 1.031 80 D CA 0.269 54.289 54.000 0.033 0.000 0.861 80 D CB 0.118 40.931 40.800 0.021 0.000 0.926 80 D HN 0.551 nan 8.370 nan 0.000 0.520 81 I N 1.248 121.828 120.570 0.017 0.000 2.575 81 I HA -0.039 3.920 4.170 -0.352 0.000 0.285 81 I C 0.696 176.832 176.117 0.032 0.000 1.085 81 I CA -0.553 60.753 61.300 0.010 0.000 1.403 81 I CB 0.653 38.646 38.000 -0.012 0.000 1.409 81 I HN -0.176 nan 8.210 nan 0.000 0.557 82 D N 4.227 124.642 120.400 0.025 0.000 2.586 82 D HA -0.115 4.313 4.640 -0.352 0.000 0.234 82 D C 0.894 177.227 176.300 0.055 0.000 1.132 82 D CA 0.024 54.045 54.000 0.034 0.000 0.860 82 D CB 0.793 41.605 40.800 0.020 0.000 1.159 82 D HN 0.386 nan 8.370 nan 0.000 0.490 83 L N 3.794 125.062 121.223 0.076 0.000 2.083 83 L HA -0.159 3.970 4.340 -0.352 0.000 0.209 83 L C 2.325 179.244 176.870 0.081 0.000 1.083 83 L CA 2.195 57.117 54.840 0.137 0.000 0.752 83 L CB -0.770 41.380 42.059 0.151 0.000 0.899 83 L HN 0.703 nan 8.230 nan 0.000 0.433 84 S N -1.770 113.946 115.700 0.025 0.000 2.383 84 S HA -0.174 4.085 4.470 -0.352 0.000 0.227 84 S C 1.731 176.305 174.600 -0.043 0.000 1.026 84 S CA 1.151 59.333 58.200 -0.029 0.000 0.981 84 S CB -0.639 62.550 63.200 -0.017 0.000 0.818 84 S HN 0.468 nan 8.310 nan 0.000 0.472 85 D N 2.753 123.148 120.400 -0.007 0.000 2.117 85 D HA 0.221 4.650 4.640 -0.352 0.000 0.198 85 D C 1.405 177.716 176.300 0.019 0.000 0.982 85 D CA 1.172 55.172 54.000 0.000 0.000 0.828 85 D CB -0.886 39.917 40.800 0.004 0.000 0.967 85 D HN 0.624 nan 8.370 nan 0.000 0.464 89 Y N 2.101 122.320 120.300 -0.135 0.000 2.128 89 Y HA -0.186 4.149 4.550 -0.358 0.000 0.284 89 Y C 1.994 177.800 175.900 -0.157 0.000 1.154 89 Y CA 2.416 60.445 58.100 -0.118 0.000 1.149 89 Y CB -0.205 38.204 38.460 -0.084 0.000 0.976 89 Y HN 0.016 nan 8.280 nan 0.000 0.505 90 V N 0.852 120.703 119.914 -0.105 0.000 2.343 90 V HA -0.305 3.603 4.120 -0.352 0.000 0.247 90 V C 2.194 178.083 176.094 -0.341 0.000 1.051 90 V CA 2.325 64.462 62.300 -0.272 0.000 1.036 90 V CB -0.637 31.073 31.823 -0.188 0.000 0.654 90 V HN 0.457 nan 8.190 nan 0.000 0.451 91 E N 0.226 120.267 120.200 -0.266 0.000 2.118 91 E HA -0.225 3.913 4.350 -0.352 0.000 0.195 91 E C 1.929 178.398 176.600 -0.218 0.000 0.992 91 E CA 1.315 57.587 56.400 -0.214 0.000 0.804 91 E CB -0.247 29.351 29.700 -0.170 0.000 0.741 91 E HN 0.562 nan 8.360 nan 0.000 0.458 92 N N 0.661 119.204 118.700 -0.262 0.000 2.459 92 N HA -0.093 4.436 4.740 -0.352 0.000 0.181 92 N C 1.287 176.616 175.510 -0.301 0.000 1.046 92 N CA 0.644 53.542 53.050 -0.253 0.000 0.904 92 N CB 0.087 38.426 38.487 -0.247 0.000 0.964 92 N HN 0.175 nan 8.380 nan 0.000 0.444 93 Q N -0.560 119.006 119.800 -0.390 0.000 2.444 93 Q HA 0.183 4.311 4.340 -0.352 0.000 0.206 93 Q C 1.034 176.898 176.000 -0.227 0.000 0.948 93 Q CA 0.358 55.948 55.803 -0.355 0.000 0.946 93 Q CB 0.053 28.509 28.738 -0.471 0.000 1.027 93 Q HN 0.392 nan 8.270 nan 0.000 0.513 94 G N 0.088 108.776 108.800 -0.187 0.000 2.157 94 G HA2 -0.249 3.499 3.960 -0.352 0.000 0.248 94 G HA3 -0.249 3.499 3.960 -0.352 0.000 0.248 94 G C 0.167 175.014 174.900 -0.088 0.000 0.979 94 G CA 0.186 45.218 45.100 -0.114 0.000 0.650 94 G HN 0.235 nan 8.290 nan 0.000 0.529 95 V N 1.182 121.013 119.914 -0.138 0.000 2.614 95 V HA 0.400 4.309 4.120 -0.352 0.000 0.291 95 V C 1.188 177.251 176.094 -0.052 0.000 1.049 95 V CA -0.457 61.785 62.300 -0.097 0.000 1.038 95 V CB 1.731 33.393 31.823 -0.268 0.000 0.980 95 V HN 0.240 nan 8.190 nan 0.000 0.481 96 V N 6.650 126.582 119.914 0.030 0.000 2.455 96 V HA 0.208 4.117 4.120 -0.352 0.000 0.273 96 V C 0.526 176.698 176.094 0.131 0.000 1.045 96 V CA -0.136 62.199 62.300 0.058 0.000 0.976 96 V CB 0.721 32.584 31.823 0.067 0.000 0.993 96 V HN 0.527 nan 8.190 nan 0.000 0.475 100 G N 2.754 111.696 108.800 0.236 0.000 2.316 100 G HA2 0.191 3.940 3.960 -0.352 0.000 0.468 100 G HA3 0.191 3.940 3.960 -0.352 0.000 0.468 100 G C -3.011 171.966 174.900 0.128 0.000 1.523 100 G CA -0.782 44.463 45.100 0.241 0.000 0.972 100 G HN 0.378 nan 8.290 nan 0.000 0.667 101 P HA 0.639 nan 4.420 nan 0.000 0.285 101 P C -0.146 177.222 177.300 0.113 0.000 1.259 101 P CA -0.415 62.765 63.100 0.134 0.000 0.794 101 P CB 1.551 33.306 31.700 0.091 0.000 0.940 102 V N -0.646 119.342 119.914 0.123 0.000 3.007 102 V HA 0.538 4.446 4.120 -0.352 0.000 0.311 102 V C -0.340 175.797 176.094 0.071 0.000 1.120 102 V CA -1.285 61.078 62.300 0.105 0.000 0.980 102 V CB 2.086 34.001 31.823 0.152 0.000 1.033 102 V HN 0.320 nan 8.190 nan 0.000 0.429 103 K N 3.347 123.778 120.400 0.051 0.000 2.339 103 K HA 0.604 4.712 4.320 -0.352 0.000 0.286 103 K C -0.410 176.207 176.600 0.029 0.000 1.050 103 K CA -0.510 55.793 56.287 0.026 0.000 0.956 103 K CB 0.686 33.200 32.500 0.023 0.000 0.990 103 K HN 0.574 nan 8.250 nan 0.000 0.475 104 R N 0.858 121.357 120.500 -0.001 0.000 3.003 104 R HA 0.452 4.581 4.340 -0.352 0.000 0.251 104 R C -0.669 175.613 176.300 -0.030 0.000 1.265 104 R CA -0.822 55.278 56.100 0.001 0.000 1.026 104 R CB 1.494 31.797 30.300 0.006 0.000 1.307 104 R HN 0.468 nan 8.270 nan 0.000 0.475 105 T N 0.498 115.037 114.554 -0.025 0.000 2.786 105 T HA 0.552 4.690 4.350 -0.352 0.000 0.283 105 T C 0.102 174.779 174.700 -0.039 0.000 0.992 105 T CA -0.622 61.467 62.100 -0.019 0.000 0.954 105 T CB 1.780 70.651 68.868 0.006 0.000 0.934 105 T HN 0.642 nan 8.240 nan 0.000 0.440 106 G N 0.734 109.513 108.800 -0.035 0.000 2.552 106 G HA2 0.576 4.325 3.960 -0.352 0.000 0.318 106 G HA3 0.576 4.325 3.960 -0.352 0.000 0.318 106 G C 1.091 176.065 174.900 0.123 0.000 1.240 106 G CA -0.347 44.755 45.100 0.003 0.000 1.002 106 G HN 0.761 nan 8.290 nan 0.000 0.493 107 A N -1.046 121.872 122.820 0.163 0.000 1.978 107 A HA -0.037 4.072 4.320 -0.352 0.000 0.220 107 A C 1.902 179.555 177.584 0.116 0.000 1.170 107 A CA 1.637 53.744 52.037 0.115 0.000 0.636 107 A CB -0.254 18.802 19.000 0.093 0.000 0.810 107 A HN 0.601 nan 8.150 nan 0.000 0.448 108 Q N -1.451 118.463 119.800 0.191 0.000 2.172 108 Q HA 0.436 4.564 4.340 -0.352 0.000 0.217 108 Q C 0.458 176.532 176.000 0.124 0.000 0.832 108 Q CA 0.177 56.003 55.803 0.038 0.000 1.010 108 Q CB 0.815 29.406 28.738 -0.245 0.000 1.133 108 Q HN 0.712 nan 8.270 nan 0.000 0.489 109 G N 0.980 109.938 108.800 0.262 0.000 2.315 109 G HA2 0.163 3.912 3.960 -0.352 0.000 0.296 109 G HA3 0.163 3.912 3.960 -0.352 0.000 0.296 109 G C -1.357 173.675 174.900 0.220 0.000 1.289 109 G CA -0.680 44.551 45.100 0.219 0.000 0.996 109 G HN 0.208 nan 8.290 nan 0.000 0.487 110 A N -0.183 122.718 122.820 0.135 0.000 2.511 110 A HA 0.599 4.707 4.320 -0.352 0.000 0.242 110 A C 0.730 178.283 177.584 -0.052 0.000 1.069 110 A CA 0.924 52.986 52.037 0.043 0.000 0.763 110 A CB -0.561 18.464 19.000 0.042 0.000 1.001 110 A HN 1.941 nan 8.150 nan 0.000 0.498 111 I N -1.308 119.162 120.570 -0.166 0.000 3.002 111 I HA 0.764 4.723 4.170 -0.352 0.000 0.310 111 I C -0.454 175.575 176.117 -0.148 0.000 1.087 111 I CA -0.733 60.389 61.300 -0.297 0.000 1.017 111 I CB 2.437 40.135 38.000 -0.502 0.000 1.226 111 I HN 0.377 nan 8.210 nan 0.000 0.443 112 T N 2.077 116.554 114.554 -0.128 0.000 2.797 112 T HA 0.565 4.704 4.350 -0.352 0.000 0.279 112 T C -0.379 174.276 174.700 -0.074 0.000 0.991 112 T CA -0.466 61.602 62.100 -0.054 0.000 0.979 112 T CB 1.508 70.375 68.868 -0.003 0.000 0.943 112 T HN 0.671 nan 8.240 nan 0.000 0.444 113 S N 1.961 117.626 115.700 -0.059 0.000 2.570 113 S HA 0.855 5.114 4.470 -0.352 0.000 0.286 113 S C -1.075 173.512 174.600 -0.021 0.000 1.099 113 S CA -0.911 57.181 58.200 -0.180 0.000 0.913 113 S CB 1.038 64.006 63.200 -0.386 0.000 1.085 113 S HN 0.685 nan 8.310 nan 0.000 0.480 114 F N -0.264 119.573 119.950 -0.188 0.000 2.603 114 F HA 0.875 5.246 4.527 -0.261 0.000 0.317 114 F C -1.737 173.959 175.800 -0.173 0.000 1.066 114 F CA -1.266 56.703 58.000 -0.052 0.000 0.941 114 F CB 0.789 39.841 39.000 0.087 0.000 1.291 114 F HN 0.458 nan 8.300 nan 0.000 0.472 115 Y N 1.639 122.092 120.300 0.255 0.000 2.499 115 Y HA 0.721 5.155 4.550 -0.194 0.000 0.347 115 Y C -0.679 175.393 175.900 0.287 0.000 0.987 115 Y CA -1.222 56.918 58.100 0.068 0.000 1.044 115 Y CB 2.110 40.585 38.460 0.024 0.000 1.245 115 Y HN 0.736 nan 8.280 nan 0.000 0.461 116 F N -1.468 118.640 119.950 0.263 0.000 2.779 116 F HA 0.782 5.122 4.527 -0.311 0.000 0.316 116 F C -1.414 174.479 175.800 0.154 0.000 1.164 116 F CA -1.782 56.344 58.000 0.212 0.000 0.924 116 F CB 1.409 40.550 39.000 0.234 0.000 1.348 116 F HN 0.229 nan 8.300 nan 0.000 0.467 117 R N 1.082 121.786 120.500 0.339 0.000 2.604 117 R HA 0.363 4.491 4.340 -0.352 0.000 0.287 117 R C -0.943 175.452 176.300 0.158 0.000 0.970 117 R CA -0.889 55.301 56.100 0.150 0.000 0.946 117 R CB 1.533 31.878 30.300 0.075 0.000 1.127 117 R HN 0.844 nan 8.270 nan 0.000 0.473 118 D N 2.023 122.382 120.400 -0.069 0.000 2.478 118 D HA 0.129 4.558 4.640 -0.352 0.000 0.269 118 D C -1.774 174.241 176.300 -0.475 0.000 1.232 118 D CA -1.919 51.764 54.000 -0.528 0.000 1.059 118 D CB 0.119 40.706 40.800 -0.356 0.000 1.104 118 D HN 0.086 nan 8.370 nan 0.000 0.566 119 P HA -0.029 nan 4.420 nan 0.000 0.221 119 P C -0.066 177.152 177.300 -0.138 0.000 1.145 119 P CA 1.239 64.156 63.100 -0.306 0.000 0.795 119 P CB 0.133 31.689 31.700 -0.240 0.000 0.775 120 D N -2.700 117.639 120.400 -0.103 0.000 2.349 120 D HA 0.244 4.673 4.640 -0.352 0.000 0.214 120 D C 1.333 177.614 176.300 -0.032 0.000 1.063 120 D CA 0.663 54.637 54.000 -0.043 0.000 0.847 120 D CB -0.123 40.669 40.800 -0.013 0.000 0.933 120 D HN 0.051 nan 8.370 nan 0.000 0.513 121 G N 0.588 109.361 108.800 -0.044 0.000 2.175 121 G HA2 -0.264 3.485 3.960 -0.352 0.000 0.244 121 G HA3 -0.264 3.485 3.960 -0.352 0.000 0.244 121 G C 0.029 174.923 174.900 -0.010 0.000 0.982 121 G CA -0.575 44.513 45.100 -0.021 0.000 0.641 121 G HN 0.189 nan 8.290 nan 0.000 0.527 122 N N 0.165 118.863 118.700 -0.003 0.000 2.407 122 N HA 0.261 4.790 4.740 -0.352 0.000 0.250 122 N C 0.156 175.665 175.510 -0.002 0.000 1.236 122 N CA 0.030 53.088 53.050 0.012 0.000 0.879 122 N CB 1.272 39.791 38.487 0.054 0.000 1.088 122 N HN 0.355 nan 8.380 nan 0.000 0.450 123 L N 3.831 125.046 121.223 -0.013 0.000 2.281 123 L HA 0.328 4.456 4.340 -0.352 0.000 0.285 123 L C -0.718 176.101 176.870 -0.085 0.000 1.074 123 L CA -0.130 54.692 54.840 -0.031 0.000 0.817 123 L CB 0.257 42.315 42.059 -0.002 0.000 1.168 123 L HN 0.327 nan 8.230 nan 0.000 0.434 124 I N 5.040 125.471 120.570 -0.232 0.000 2.362 124 I HA 0.367 4.326 4.170 -0.352 0.000 0.289 124 I C -0.054 175.743 176.117 -0.532 0.000 0.994 124 I CA -0.322 60.748 61.300 -0.385 0.000 1.158 124 I CB 1.332 38.926 38.000 -0.676 0.000 1.315 124 I HN 0.664 nan 8.210 nan 0.000 0.451 125 E N 6.106 126.060 120.200 -0.411 0.000 2.129 125 E HA 0.520 4.658 4.350 -0.352 0.000 0.268 125 E C -1.579 174.724 176.600 -0.496 0.000 0.900 125 E CA -0.477 55.561 56.400 -0.603 0.000 0.755 125 E CB 1.814 31.166 29.700 -0.580 0.000 1.117 125 E HN 0.363 nan 8.360 nan 0.000 0.410 126 V N 3.691 123.188 119.914 -0.696 0.000 2.398 126 V HA 0.459 4.367 4.120 -0.352 0.000 0.286 126 V C -0.335 175.455 176.094 -0.507 0.000 1.026 126 V CA -0.346 61.623 62.300 -0.552 0.000 0.868 126 V CB 1.569 32.961 31.823 -0.719 0.000 0.982 126 V HN 0.693 nan 8.190 nan 0.000 0.443 127 S N 2.343 117.888 115.700 -0.259 0.000 2.651 127 S HA 0.766 5.025 4.470 -0.352 0.000 0.279 127 S C -0.532 173.993 174.600 -0.125 0.000 1.148 127 S CA -0.674 57.398 58.200 -0.213 0.000 0.837 127 S CB 2.302 65.334 63.200 -0.280 0.000 1.138 127 S HN 0.794 nan 8.310 nan 0.000 0.478 128 T N -0.232 114.242 114.554 -0.133 0.000 2.903 128 T HA 0.557 4.695 4.350 -0.352 0.000 0.299 128 T C -0.811 173.793 174.700 -0.161 0.000 1.093 128 T CA -0.379 61.678 62.100 -0.073 0.000 1.002 128 T CB 0.779 69.656 68.868 0.015 0.000 1.127 128 T HN 0.524 nan 8.240 nan 0.000 0.488 129 Y N 1.508 121.811 120.300 0.005 0.000 2.523 129 Y HA 0.323 4.690 4.550 -0.304 0.000 0.279 129 Y C 1.865 177.770 175.900 0.009 0.000 1.139 129 Y CA -0.083 58.019 58.100 0.004 0.000 1.296 129 Y CB 0.358 38.820 38.460 0.002 0.000 1.045 129 Y HN 0.429 nan 8.280 nan 0.000 0.538 130 S N 1.295 117.074 115.700 0.131 0.000 2.558 130 S HA -0.061 4.198 4.470 -0.352 0.000 0.288 130 S C 0.365 175.000 174.600 0.059 0.000 1.318 130 S CA -0.362 57.889 58.200 0.084 0.000 1.056 130 S CB 0.190 63.428 63.200 0.063 0.000 0.853 130 S HN 0.362 nan 8.310 nan 0.000 0.505 131 N N 0.000 118.731 118.700 0.051 0.000 1.763 131 N HA 0.000 4.529 4.740 -0.352 0.000 0.220 131 N CA 0.000 53.075 53.050 0.042 0.000 0.885 131 N CB 0.000 38.512 38.487 0.041 0.000 1.341 131 N HN 0.000 nan 8.380 nan 0.000 0.667