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 1sk6_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.003 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.876 68.868 0.014 0.000 0.612 6 E N 1.214 121.410 120.200 -0.007 0.000 2.114 6 E HA -0.273 4.077 4.350 0.001 0.000 0.199 6 E C 1.529 178.109 176.600 -0.034 0.000 1.008 6 E CA 1.937 58.331 56.400 -0.009 0.000 0.810 6 E CB 0.113 29.807 29.700 -0.011 0.000 0.739 6 E HN 0.617 nan 8.360 nan 0.000 0.456 7 E N 0.640 120.804 120.200 -0.060 0.000 2.051 7 E HA -0.173 4.177 4.350 0.001 0.000 0.192 7 E C 1.742 178.199 176.600 -0.239 0.000 0.991 7 E CA 0.956 57.282 56.400 -0.124 0.000 0.799 7 E CB -0.359 29.276 29.700 -0.108 0.000 0.748 7 E HN 0.455 nan 8.360 nan 0.000 0.449 8 Q N -0.102 119.599 119.800 -0.165 0.000 2.408 8 Q HA 0.076 4.417 4.340 0.001 0.000 0.214 8 Q C 1.165 177.195 176.000 0.050 0.000 0.957 8 Q CA 0.195 55.900 55.803 -0.163 0.000 0.965 8 Q CB 0.056 28.806 28.738 0.019 0.000 0.991 8 Q HN 0.313 nan 8.270 nan 0.000 0.505 9 I N -2.960 117.598 120.570 -0.020 0.000 5.046 9 I HA 0.100 4.271 4.170 0.001 0.000 0.341 9 I C 1.226 177.417 176.117 0.124 0.000 1.257 9 I CA 0.264 61.650 61.300 0.144 0.000 1.421 9 I CB 0.632 38.682 38.000 0.084 0.000 1.495 9 I HN 0.039 nan 8.210 nan 0.000 0.518 10 A N 0.081 122.894 122.820 -0.013 0.000 2.138 10 A HA 0.107 4.428 4.320 0.001 0.000 0.203 10 A C 1.831 179.397 177.584 -0.030 0.000 1.286 10 A CA 0.164 52.215 52.037 0.023 0.000 0.929 10 A CB -0.015 18.988 19.000 0.005 0.000 0.975 10 A HN 0.254 nan 8.150 nan 0.000 0.480 11 E N -0.777 119.279 120.200 -0.241 0.000 2.401 11 E HA -0.156 4.195 4.350 0.001 0.000 0.199 11 E C 0.547 177.034 176.600 -0.189 0.000 1.023 11 E CA 0.935 57.170 56.400 -0.275 0.000 0.859 11 E CB -0.154 29.282 29.700 -0.440 0.000 0.780 11 E HN 0.622 nan 8.360 nan 0.000 0.523 12 F N 0.251 120.291 119.950 0.151 0.000 2.754 12 F HA 0.153 4.681 4.527 0.001 0.000 0.297 12 F C 2.077 178.126 175.800 0.415 0.000 1.122 12 F CA 0.302 58.455 58.000 0.254 0.000 1.400 12 F CB -0.057 39.018 39.000 0.126 0.000 1.117 12 F HN -0.081 nan 8.300 nan 0.000 0.587 13 K N 0.814 121.495 120.400 0.468 0.000 2.155 13 K HA -0.111 4.210 4.320 0.001 0.000 0.203 13 K C 0.928 177.801 176.600 0.455 0.000 1.052 13 K CA 1.154 57.739 56.287 0.496 0.000 0.948 13 K CB 0.048 32.757 32.500 0.348 0.000 0.728 13 K HN 0.057 nan 8.250 nan 0.000 0.448 14 E N 0.289 120.681 120.200 0.321 0.000 2.438 14 E HA -0.024 4.327 4.350 0.001 0.000 0.192 14 E C 0.937 177.690 176.600 0.254 0.000 1.110 14 E CA 0.310 56.857 56.400 0.245 0.000 0.893 14 E CB 0.551 30.342 29.700 0.151 0.000 0.990 14 E HN 0.399 nan 8.360 nan 0.000 0.490 15 A N 0.160 123.195 122.820 0.358 0.000 1.942 15 A HA 0.063 4.383 4.320 0.001 0.000 0.209 15 A C 0.934 178.573 177.584 0.092 0.000 1.214 15 A CA -0.085 52.072 52.037 0.199 0.000 0.686 15 A CB -0.260 18.838 19.000 0.164 0.000 0.871 15 A HN 0.108 nan 8.150 nan 0.000 0.460 16 F N 1.716 121.667 119.950 0.001 0.000 2.660 16 F HA 0.255 4.783 4.527 0.001 0.000 0.342 16 F C 0.667 176.474 175.800 0.012 0.000 1.222 16 F CA 0.404 58.366 58.000 -0.063 0.000 1.396 16 F CB -0.536 38.349 39.000 -0.191 0.000 1.466 16 F HN 0.001 nan 8.300 nan 0.000 0.588 17 S N -0.021 115.774 115.700 0.159 0.000 2.968 17 S HA 0.284 4.755 4.470 0.001 0.000 0.243 17 S C 0.893 175.550 174.600 0.096 0.000 0.799 17 S CA -0.288 57.988 58.200 0.127 0.000 1.101 17 S CB -0.078 63.208 63.200 0.145 0.000 1.313 17 S HN 0.395 nan 8.310 nan 0.000 0.521 18 L N -0.176 121.100 121.223 0.088 0.000 2.685 18 L HA 0.567 4.908 4.340 0.001 0.000 0.235 18 L C -0.527 176.476 176.870 0.221 0.000 1.070 18 L CA 0.573 55.481 54.840 0.114 0.000 0.888 18 L CB 0.716 42.822 42.059 0.079 0.000 1.203 18 L HN 0.389 nan 8.230 nan 0.000 0.499 19 F N 0.886 120.824 119.950 -0.021 0.000 3.572 19 F HA 0.257 4.785 4.527 0.001 0.000 0.375 19 F C -1.790 173.992 175.800 -0.029 0.000 1.152 19 F CA -0.856 57.131 58.000 -0.022 0.000 1.445 19 F CB 0.765 39.747 39.000 -0.030 0.000 1.917 19 F HN -0.138 nan 8.300 nan 0.000 0.797 20 D N 4.622 124.801 120.400 -0.368 0.000 2.885 20 D HA 0.049 4.690 4.640 0.001 0.000 0.146 20 D C -0.669 175.505 176.300 -0.209 0.000 1.085 20 D CA -0.230 53.600 54.000 -0.282 0.000 1.587 20 D CB 0.544 41.280 40.800 -0.106 0.000 1.317 20 D HN 0.299 nan 8.370 nan 0.000 0.759 21 K N 1.769 122.007 120.400 -0.269 0.000 2.773 21 K HA -0.031 4.290 4.320 0.001 0.000 0.222 21 K C 1.254 177.798 176.600 -0.093 0.000 0.985 21 K CA 0.337 56.529 56.287 -0.158 0.000 1.126 21 K CB -0.156 32.245 32.500 -0.164 0.000 0.919 21 K HN 0.614 nan 8.250 nan 0.000 0.487 22 D N -0.202 120.152 120.400 -0.076 0.000 2.221 22 D HA -0.188 4.453 4.640 0.001 0.000 0.204 22 D C 1.312 177.603 176.300 -0.016 0.000 0.982 22 D CA 1.508 55.484 54.000 -0.039 0.000 0.857 22 D CB 0.193 40.980 40.800 -0.021 0.000 0.934 22 D HN 0.332 nan 8.370 nan 0.000 0.475 23 G N 0.531 109.325 108.800 -0.009 0.000 2.953 23 G HA2 -0.191 3.770 3.960 0.001 0.000 0.201 23 G HA3 -0.191 3.770 3.960 0.001 0.000 0.201 23 G C -0.519 174.400 174.900 0.031 0.000 1.501 23 G CA 0.146 45.250 45.100 0.007 0.000 1.094 23 G HN 0.371 nan 8.290 nan 0.000 0.555 24 D N 1.786 122.213 120.400 0.046 0.000 2.505 24 D HA 0.493 5.134 4.640 0.001 0.000 0.250 24 D C 0.928 177.291 176.300 0.105 0.000 1.164 24 D CA 0.341 54.389 54.000 0.080 0.000 0.870 24 D CB 0.868 41.709 40.800 0.069 0.000 1.160 24 D HN 1.046 nan 8.370 nan 0.000 0.549 25 G N 2.787 111.674 108.800 0.145 0.000 2.042 25 G HA2 -0.225 3.735 3.960 0.001 0.000 0.249 25 G HA3 -0.225 3.735 3.960 0.001 0.000 0.249 25 G C 0.089 175.022 174.900 0.055 0.000 0.736 25 G CA 0.765 45.921 45.100 0.094 0.000 0.950 25 G HN 0.362 nan 8.290 nan 0.000 0.402 26 T N 1.123 115.726 114.554 0.081 0.000 3.008 26 T HA 0.475 4.826 4.350 0.001 0.000 0.328 26 T C 0.831 175.551 174.700 0.034 0.000 1.020 26 T CA -0.333 61.802 62.100 0.058 0.000 1.043 26 T CB 0.942 69.833 68.868 0.038 0.000 1.010 26 T HN 0.562 nan 8.240 nan 0.000 0.466 27 I N 0.389 120.972 120.570 0.021 0.000 4.200 27 I HA 0.858 5.028 4.170 0.001 0.000 0.243 27 I C 0.154 176.250 176.117 -0.035 0.000 1.441 27 I CA -0.983 60.298 61.300 -0.032 0.000 1.105 27 I CB 1.119 39.059 38.000 -0.100 0.000 1.562 27 I HN 0.481 nan 8.210 nan 0.000 0.617 28 T N -2.952 111.571 114.554 -0.052 0.000 2.907 28 T HA 0.357 4.708 4.350 0.001 0.000 0.292 28 T C 0.422 175.087 174.700 -0.059 0.000 1.043 28 T CA -0.508 61.567 62.100 -0.041 0.000 1.003 28 T CB 1.518 70.370 68.868 -0.027 0.000 1.084 28 T HN 0.604 nan 8.240 nan 0.000 0.483 29 T N 0.883 115.410 114.554 -0.046 0.000 2.915 29 T HA -0.018 4.333 4.350 0.001 0.000 0.269 29 T C 1.721 176.391 174.700 -0.049 0.000 1.071 29 T CA 0.940 63.009 62.100 -0.052 0.000 1.132 29 T CB -0.216 68.632 68.868 -0.033 0.000 0.878 29 T HN 0.625 nan 8.240 nan 0.000 0.479 30 K N 1.246 121.624 120.400 -0.036 0.000 2.281 30 K HA -0.117 4.203 4.320 0.001 0.000 0.203 30 K C 1.761 178.338 176.600 -0.037 0.000 1.046 30 K CA 1.191 57.460 56.287 -0.030 0.000 0.938 30 K CB -0.010 32.478 32.500 -0.019 0.000 0.737 30 K HN 0.648 nan 8.250 nan 0.000 0.458 31 E N -0.011 120.159 120.200 -0.049 0.000 2.714 31 E HA 0.018 4.369 4.350 0.001 0.000 0.219 31 E C 1.345 177.883 176.600 -0.104 0.000 0.979 31 E CA -0.127 56.239 56.400 -0.058 0.000 1.092 31 E CB 0.032 29.716 29.700 -0.025 0.000 1.049 31 E HN 0.002 nan 8.360 nan 0.000 0.487 32 L N 1.976 123.124 121.223 -0.125 0.000 2.042 32 L HA -0.007 4.333 4.340 0.001 0.000 0.210 32 L C 2.104 178.855 176.870 -0.199 0.000 1.076 32 L CA 2.624 57.343 54.840 -0.201 0.000 0.749 32 L CB -0.806 41.151 42.059 -0.169 0.000 0.893 32 L HN 0.247 nan 8.230 nan 0.000 0.432 33 G N -1.795 106.931 108.800 -0.123 0.000 2.440 33 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 33 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 33 G C 1.427 176.269 174.900 -0.098 0.000 1.154 33 G CA 1.167 46.211 45.100 -0.094 0.000 0.767 33 G HN 0.443 nan 8.290 nan 0.000 0.552 34 T N 0.863 115.359 114.554 -0.097 0.000 2.751 34 T HA -0.176 4.174 4.350 0.001 0.000 0.268 34 T C 2.424 177.063 174.700 -0.101 0.000 1.045 34 T CA 1.431 63.478 62.100 -0.088 0.000 1.142 34 T CB -0.230 68.591 68.868 -0.078 0.000 0.851 34 T HN 0.127 nan 8.240 nan 0.000 0.474 35 V N 0.696 120.514 119.914 -0.160 0.000 2.488 35 V HA 0.026 4.147 4.120 0.001 0.000 0.246 35 V C 2.248 178.278 176.094 -0.107 0.000 1.046 35 V CA 1.320 63.505 62.300 -0.190 0.000 1.053 35 V CB -0.447 31.130 31.823 -0.411 0.000 0.679 35 V HN 0.505 nan 8.190 nan 0.000 0.458 36 M N -0.992 118.554 119.600 -0.091 0.000 2.541 36 M HA 0.061 4.541 4.480 0.001 0.000 0.252 36 M C 2.233 178.534 176.300 0.001 0.000 1.125 36 M CA 0.807 56.110 55.300 0.005 0.000 1.091 36 M CB -0.136 32.479 32.600 0.025 0.000 1.420 36 M HN 0.124 nan 8.290 nan 0.000 0.486 37 R N 0.707 121.190 120.500 -0.028 0.000 2.153 37 R HA 0.041 4.382 4.340 0.001 0.000 0.218 37 R C 1.470 177.760 176.300 -0.017 0.000 1.072 37 R CA 1.362 57.447 56.100 -0.026 0.000 0.990 37 R CB 0.006 30.282 30.300 -0.040 0.000 0.889 37 R HN 0.314 nan 8.270 nan 0.000 0.452 38 S N 0.012 115.703 115.700 -0.015 0.000 2.526 38 S HA 0.215 4.685 4.470 0.001 0.000 0.247 38 S C 0.522 175.137 174.600 0.024 0.000 1.076 38 S CA -0.251 57.947 58.200 -0.004 0.000 1.105 38 S CB 0.222 63.413 63.200 -0.015 0.000 0.793 38 S HN 0.105 nan 8.310 nan 0.000 0.458 39 L N -1.008 120.238 121.223 0.038 0.000 3.776 39 L HA 0.784 5.124 4.340 0.001 0.000 0.190 39 L C 1.241 178.147 176.870 0.060 0.000 1.238 39 L CA 1.097 55.983 54.840 0.076 0.000 1.153 39 L CB 0.014 42.151 42.059 0.131 0.000 1.662 39 L HN 0.184 nan 8.230 nan 0.000 0.759 40 G N -0.703 108.134 108.800 0.061 0.000 4.247 40 G HA2 0.258 4.218 3.960 0.001 0.000 0.231 40 G HA3 0.258 4.218 3.960 0.001 0.000 0.231 40 G C -0.290 174.623 174.900 0.022 0.000 1.079 40 G CA -0.202 44.920 45.100 0.037 0.000 0.850 40 G HN 0.286 nan 8.290 nan 0.000 0.435 41 Q N 0.288 120.103 119.800 0.026 0.000 2.399 41 Q HA 0.458 4.799 4.340 0.001 0.000 0.276 41 Q C -1.136 174.864 176.000 -0.002 0.000 1.098 41 Q CA -0.935 54.875 55.803 0.011 0.000 0.827 41 Q CB 1.800 30.549 28.738 0.020 0.000 1.386 41 Q HN 0.058 nan 8.270 nan 0.000 0.443 42 N N 2.450 121.144 118.700 -0.010 0.000 2.841 42 N HA 0.266 5.007 4.740 0.001 0.000 0.257 42 N C -2.541 172.960 175.510 -0.015 0.000 1.396 42 N CA -0.888 52.152 53.050 -0.016 0.000 0.823 42 N CB 1.136 39.609 38.487 -0.023 0.000 1.162 42 N HN 0.442 nan 8.380 nan 0.000 0.503 43 P HA 0.154 nan 4.420 nan 0.000 0.282 43 P C -0.133 177.157 177.300 -0.017 0.000 1.249 43 P CA -0.094 62.998 63.100 -0.013 0.000 0.806 43 P CB 1.483 33.178 31.700 -0.010 0.000 0.984 44 T N 0.992 115.537 114.554 -0.016 0.000 2.875 44 T HA 0.081 4.432 4.350 0.001 0.000 0.284 44 T C 1.419 176.109 174.700 -0.016 0.000 0.995 44 T CA -0.480 61.610 62.100 -0.017 0.000 1.060 44 T CB 0.408 69.267 68.868 -0.015 0.000 0.967 44 T HN 0.285 nan 8.240 nan 0.000 0.476 45 E N 2.788 122.978 120.200 -0.018 0.000 2.236 45 E HA -0.239 4.112 4.350 0.001 0.000 0.205 45 E C 2.128 178.719 176.600 -0.014 0.000 1.028 45 E CA 1.633 58.023 56.400 -0.018 0.000 0.827 45 E CB -0.626 29.064 29.700 -0.017 0.000 0.735 45 E HN 0.771 nan 8.360 nan 0.000 0.470 46 A N 1.356 124.168 122.820 -0.013 0.000 1.877 46 A HA -0.218 4.102 4.320 0.001 0.000 0.216 46 A C 2.099 179.678 177.584 -0.009 0.000 1.186 46 A CA 1.624 53.655 52.037 -0.010 0.000 0.620 46 A CB -0.465 18.529 19.000 -0.009 0.000 0.822 46 A HN 0.253 nan 8.150 nan 0.000 0.443 47 E N -0.042 120.153 120.200 -0.009 0.000 2.077 47 E HA -0.156 4.195 4.350 0.001 0.000 0.193 47 E C 1.978 178.574 176.600 -0.006 0.000 0.989 47 E CA 1.075 57.471 56.400 -0.007 0.000 0.800 47 E CB -0.368 29.328 29.700 -0.008 0.000 0.746 47 E HN 0.607 nan 8.360 nan 0.000 0.452 48 L N 1.129 122.348 121.223 -0.008 0.000 1.978 48 L HA -0.320 4.021 4.340 0.001 0.000 0.218 48 L C 2.731 179.598 176.870 -0.005 0.000 1.075 48 L CA 1.300 56.136 54.840 -0.008 0.000 0.767 48 L CB -0.689 41.360 42.059 -0.016 0.000 0.890 48 L HN 0.192 nan 8.230 nan 0.000 0.434 49 Q N 0.505 120.301 119.800 -0.007 0.000 1.998 49 Q HA -0.278 4.063 4.340 0.001 0.000 0.209 49 Q C 1.797 177.796 176.000 -0.002 0.000 1.002 49 Q CA 2.348 58.148 55.803 -0.005 0.000 0.858 49 Q CB -1.022 27.712 28.738 -0.006 0.000 0.932 49 Q HN 0.766 nan 8.270 nan 0.000 0.416 50 D N -0.701 119.698 120.400 -0.002 0.000 2.315 50 D HA -0.186 4.455 4.640 0.001 0.000 0.211 50 D C 1.660 177.961 176.300 0.002 0.000 0.977 50 D CA 1.372 55.371 54.000 -0.000 0.000 0.894 50 D CB -0.236 40.563 40.800 -0.002 0.000 0.910 50 D HN 0.288 nan 8.370 nan 0.000 0.490 51 M N -0.908 118.694 119.600 0.003 0.000 2.553 51 M HA 0.134 4.615 4.480 0.001 0.000 0.255 51 M C 1.941 178.248 176.300 0.012 0.000 1.181 51 M CA 0.122 55.426 55.300 0.007 0.000 1.210 51 M CB -0.111 32.494 32.600 0.008 0.000 1.280 51 M HN 0.004 nan 8.290 nan 0.000 0.495 52 I N 1.462 122.039 120.570 0.013 0.000 2.361 52 I HA -0.216 3.954 4.170 0.001 0.000 0.251 52 I C 1.093 177.217 176.117 0.011 0.000 1.133 52 I CA 1.430 62.739 61.300 0.015 0.000 1.413 52 I CB -0.425 37.580 38.000 0.008 0.000 1.073 52 I HN 0.234 nan 8.210 nan 0.000 0.424 53 N N 0.874 119.578 118.700 0.007 0.000 3.254 53 N HA 0.022 4.763 4.740 0.001 0.000 0.308 53 N C 0.563 176.077 175.510 0.007 0.000 1.281 53 N CA 0.245 53.298 53.050 0.005 0.000 1.212 53 N CB -0.086 38.402 38.487 0.002 0.000 1.478 53 N HN 0.604 nan 8.380 nan 0.000 0.548 54 E N -0.552 119.654 120.200 0.010 0.000 3.343 54 E HA 0.036 4.387 4.350 0.001 0.000 0.221 54 E C 0.619 177.226 176.600 0.012 0.000 1.224 54 E CA -0.142 56.264 56.400 0.010 0.000 1.057 54 E CB -0.380 29.326 29.700 0.010 0.000 3.107 54 E HN 0.066 nan 8.360 nan 0.000 0.568 55 V N 1.309 121.232 119.914 0.015 0.000 2.719 55 V HA -0.008 4.112 4.120 0.001 0.000 0.252 55 V C 0.409 176.515 176.094 0.020 0.000 1.065 55 V CA 2.024 64.334 62.300 0.017 0.000 1.086 55 V CB 0.198 32.033 31.823 0.020 0.000 0.700 55 V HN 0.398 nan 8.190 nan 0.000 0.467 56 D N 0.599 121.012 120.400 0.022 0.000 2.736 56 D HA 0.370 5.011 4.640 0.001 0.000 0.293 56 D C 0.083 176.393 176.300 0.016 0.000 1.241 56 D CA 0.256 54.270 54.000 0.023 0.000 0.965 56 D CB 0.740 41.559 40.800 0.031 0.000 0.992 56 D HN 0.411 nan 8.370 nan 0.000 0.510 57 A N 2.433 125.261 122.820 0.013 0.000 3.213 57 A HA 0.285 4.606 4.320 0.001 0.000 0.308 57 A C 0.647 178.236 177.584 0.008 0.000 1.177 57 A CA -0.499 51.543 52.037 0.009 0.000 1.010 57 A CB 0.320 19.324 19.000 0.008 0.000 1.092 57 A HN 0.169 nan 8.150 nan 0.000 0.583 58 D N 0.463 120.869 120.400 0.009 0.000 2.096 58 D HA 0.187 4.828 4.640 0.001 0.000 0.214 58 D C 1.835 178.139 176.300 0.006 0.000 0.974 58 D CA 2.435 56.440 54.000 0.008 0.000 0.890 58 D CB 0.180 40.986 40.800 0.010 0.000 1.016 58 D HN 0.467 nan 8.370 nan 0.000 0.447 59 G N -1.707 107.096 108.800 0.005 0.000 2.593 59 G HA2 -0.030 3.931 3.960 0.001 0.000 0.189 59 G HA3 -0.030 3.931 3.960 0.001 0.000 0.189 59 G C 0.743 175.645 174.900 0.002 0.000 1.560 59 G CA -0.155 44.947 45.100 0.003 0.000 0.648 59 G HN 0.076 nan 8.290 nan 0.000 1.097 60 N N 0.213 118.915 118.700 0.003 0.000 2.171 60 N HA 0.400 5.141 4.740 0.001 0.000 0.212 60 N C 0.780 176.290 175.510 0.001 0.000 1.184 60 N CA 0.674 53.724 53.050 0.001 0.000 0.888 60 N CB 1.338 39.825 38.487 0.001 0.000 1.038 60 N HN 0.643 nan 8.380 nan 0.000 0.517 61 G N 1.771 110.573 108.800 0.004 0.000 2.623 61 G HA2 -0.260 3.701 3.960 0.001 0.000 0.281 61 G HA3 -0.260 3.701 3.960 0.001 0.000 0.281 61 G C -0.015 174.891 174.900 0.010 0.000 1.087 61 G CA 0.103 45.206 45.100 0.006 0.000 1.244 61 G HN 0.346 nan 8.290 nan 0.000 0.544 62 T N -0.831 113.732 114.554 0.016 0.000 2.867 62 T HA 0.520 4.871 4.350 0.001 0.000 0.297 62 T C 0.597 175.315 174.700 0.031 0.000 0.989 62 T CA -0.184 61.929 62.100 0.022 0.000 1.159 62 T CB 1.178 70.061 68.868 0.025 0.000 0.928 62 T HN 0.711 nan 8.240 nan 0.000 0.538 63 I N 3.286 123.877 120.570 0.035 0.000 2.411 63 I HA 0.368 4.539 4.170 0.001 0.000 0.284 63 I C -0.342 175.804 176.117 0.050 0.000 1.012 63 I CA -0.685 60.650 61.300 0.057 0.000 1.119 63 I CB 1.709 39.740 38.000 0.050 0.000 1.261 63 I HN 0.697 nan 8.210 nan 0.000 0.448 64 D N 3.561 123.969 120.400 0.014 0.000 3.505 64 D HA 0.382 5.022 4.640 0.001 0.000 0.197 64 D C 0.402 176.449 176.300 -0.422 0.000 1.138 64 D CA 0.295 54.241 54.000 -0.090 0.000 1.372 64 D CB 0.514 41.372 40.800 0.097 0.000 0.945 64 D HN 0.267 nan 8.370 nan 0.000 0.175 65 F N -0.810 119.049 119.950 -0.153 0.000 2.532 65 F HA 0.266 4.794 4.527 0.001 0.000 0.276 65 F C -1.506 174.289 175.800 -0.008 0.000 0.911 65 F CA -0.180 57.723 58.000 -0.162 0.000 1.196 65 F CB -1.040 37.847 39.000 -0.188 0.000 1.087 65 F HN 0.041 nan 8.300 nan 0.000 0.775 66 P HA -0.097 nan 4.420 nan 0.000 0.238 66 P C 0.156 177.515 177.300 0.098 0.000 1.175 66 P CA 1.421 64.593 63.100 0.119 0.000 0.757 66 P CB -0.130 31.620 31.700 0.085 0.000 0.839 67 E N -1.846 118.426 120.200 0.120 0.000 2.101 67 E HA 0.011 4.362 4.350 0.001 0.000 0.194 67 E C 1.430 178.127 176.600 0.161 0.000 0.950 67 E CA -0.002 56.470 56.400 0.119 0.000 0.917 67 E CB -0.882 28.892 29.700 0.122 0.000 0.963 67 E HN 0.052 nan 8.360 nan 0.000 0.476 68 F N 2.181 122.167 119.950 0.061 0.000 2.192 68 F HA -0.105 4.422 4.527 0.001 0.000 0.301 68 F C 1.732 177.528 175.800 -0.008 0.000 1.079 68 F CA 1.218 59.252 58.000 0.056 0.000 1.303 68 F CB -0.089 39.063 39.000 0.253 0.000 1.024 68 F HN -0.074 nan 8.300 nan 0.000 0.494 69 L N -0.770 120.448 121.223 -0.007 0.000 2.610 69 L HA -0.046 4.295 4.340 0.001 0.000 0.232 69 L C 1.489 178.311 176.870 -0.080 0.000 1.149 69 L CA 0.845 55.635 54.840 -0.084 0.000 0.872 69 L CB -0.617 41.508 42.059 0.110 0.000 0.992 69 L HN 0.078 nan 8.230 nan 0.000 0.447 70 T N -1.724 112.791 114.554 -0.065 0.000 2.969 70 T HA 0.053 4.404 4.350 0.001 0.000 0.250 70 T C 1.633 176.291 174.700 -0.071 0.000 1.021 70 T CA -0.060 62.016 62.100 -0.039 0.000 1.003 70 T CB 0.315 69.187 68.868 0.007 0.000 1.040 70 T HN 0.165 nan 8.240 nan 0.000 0.492 71 M N 0.987 120.525 119.600 -0.103 0.000 2.549 71 M HA 0.081 4.562 4.480 0.001 0.000 0.260 71 M C 0.770 176.971 176.300 -0.164 0.000 1.076 71 M CA 1.017 56.262 55.300 -0.092 0.000 1.090 71 M CB -0.068 32.520 32.600 -0.021 0.000 1.418 71 M HN 0.075 nan 8.290 nan 0.000 0.486 72 M N -0.871 118.577 119.600 -0.254 0.000 2.453 72 M HA 0.195 4.675 4.480 0.001 0.000 0.239 72 M C 1.058 177.296 176.300 -0.104 0.000 1.151 72 M CA 0.207 55.364 55.300 -0.238 0.000 0.989 72 M CB -0.841 31.524 32.600 -0.392 0.000 1.548 72 M HN 0.219 nan 8.290 nan 0.000 0.479 73 A N 0.260 123.036 122.820 -0.073 0.000 2.640 73 A HA 0.375 4.695 4.320 0.001 0.000 0.282 73 A C 1.582 179.153 177.584 -0.023 0.000 1.357 73 A CA 0.298 52.316 52.037 -0.032 0.000 0.946 73 A CB -0.208 18.779 19.000 -0.021 0.000 1.065 73 A HN 0.390 nan 8.150 nan 0.000 0.541 74 R N -1.738 118.746 120.500 -0.028 0.000 2.760 74 R HA 0.087 4.427 4.340 0.001 0.000 0.065 74 R C 1.408 177.697 176.300 -0.018 0.000 0.816 74 R CA 0.819 56.909 56.100 -0.018 0.000 2.689 74 R CB -0.223 30.067 30.300 -0.016 0.000 1.401 74 R HN 0.098 nan 8.270 nan 0.000 0.503 75 K N 0.544 120.926 120.400 -0.031 0.000 1.992 75 K HA 0.110 4.430 4.320 0.001 0.000 0.210 75 K C 1.195 177.784 176.600 -0.019 0.000 1.036 75 K CA 1.544 57.815 56.287 -0.026 0.000 0.946 75 K CB -0.294 32.183 32.500 -0.039 0.000 0.742 75 K HN 0.157 nan 8.250 nan 0.000 0.442 76 M N 1.733 121.315 119.600 -0.030 0.000 2.788 76 M HA -0.057 4.423 4.480 0.001 0.000 0.224 76 M C 1.105 177.414 176.300 0.014 0.000 1.078 76 M CA 0.624 55.924 55.300 0.001 0.000 1.046 76 M CB -0.145 32.460 32.600 0.007 0.000 1.690 76 M HN 0.017 nan 8.290 nan 0.000 0.532 77 K N 0.336 120.738 120.400 0.003 0.000 2.019 77 K HA -0.039 4.281 4.320 0.001 0.000 0.209 77 K C 1.756 178.365 176.600 0.015 0.000 1.032 77 K CA 1.410 57.703 56.287 0.009 0.000 0.947 77 K CB -0.480 32.021 32.500 0.002 0.000 0.757 77 K HN 0.280 nan 8.250 nan 0.000 0.444 78 D N -0.509 119.898 120.400 0.012 0.000 2.144 78 D HA -0.133 4.507 4.640 0.001 0.000 0.200 78 D C 0.347 176.659 176.300 0.020 0.000 0.978 78 D CA 1.080 55.089 54.000 0.015 0.000 0.833 78 D CB 0.004 40.810 40.800 0.011 0.000 0.961 78 D HN 0.208 nan 8.370 nan 0.000 0.470 79 T N 0.565 115.130 114.554 0.019 0.000 4.029 79 T HA -0.047 4.304 4.350 0.001 0.000 0.226 79 T C 0.089 174.810 174.700 0.035 0.000 0.838 79 T CA -0.228 61.886 62.100 0.024 0.000 0.907 79 T CB -0.904 67.975 68.868 0.018 0.000 1.296 79 T HN -0.022 nan 8.240 nan 0.000 0.711 80 D N 0.327 120.750 120.400 0.037 0.000 2.690 80 D HA 0.236 4.877 4.640 0.001 0.000 0.236 80 D C 1.266 177.595 176.300 0.049 0.000 1.218 80 D CA -0.153 53.873 54.000 0.044 0.000 0.829 80 D CB 0.172 40.995 40.800 0.038 0.000 1.009 80 D HN 0.351 nan 8.370 nan 0.000 0.482 81 S N 0.019 115.751 115.700 0.053 0.000 2.359 81 S HA -0.064 4.407 4.470 0.001 0.000 0.186 81 S C 1.339 175.987 174.600 0.080 0.000 1.163 81 S CA 0.577 58.816 58.200 0.066 0.000 1.479 81 S CB -0.269 62.970 63.200 0.065 0.000 0.880 81 S HN 0.591 nan 8.310 nan 0.000 0.395 82 E N 0.045 120.303 120.200 0.097 0.000 4.217 82 E HA -0.373 3.978 4.350 0.001 0.000 0.199 82 E C 1.496 178.181 176.600 0.141 0.000 1.296 82 E CA 1.832 58.307 56.400 0.126 0.000 2.222 82 E CB -1.511 28.249 29.700 0.100 0.000 1.890 82 E HN 0.525 nan 8.360 nan 0.000 0.299 83 E N 0.495 120.753 120.200 0.098 0.000 2.051 83 E HA -0.196 4.155 4.350 0.001 0.000 0.192 83 E C 2.034 178.695 176.600 0.103 0.000 0.991 83 E CA 1.698 58.147 56.400 0.081 0.000 0.799 83 E CB -0.339 29.393 29.700 0.054 0.000 0.748 83 E HN 0.536 nan 8.360 nan 0.000 0.449 84 E N 0.491 120.750 120.200 0.099 0.000 2.209 84 E HA -0.148 4.203 4.350 0.001 0.000 0.196 84 E C 2.092 178.784 176.600 0.153 0.000 0.993 84 E CA 0.753 57.217 56.400 0.106 0.000 0.819 84 E CB -0.053 29.699 29.700 0.086 0.000 0.745 84 E HN 0.293 nan 8.360 nan 0.000 0.477 85 I N -0.238 120.443 120.570 0.184 0.000 2.368 85 I HA -0.129 4.042 4.170 0.001 0.000 0.238 85 I C 2.569 178.913 176.117 0.377 0.000 1.076 85 I CA 0.278 61.742 61.300 0.274 0.000 1.397 85 I CB -0.166 37.980 38.000 0.243 0.000 1.141 85 I HN -0.062 nan 8.210 nan 0.000 0.430 86 R N 1.333 122.051 120.500 0.363 0.000 2.153 86 R HA -0.255 4.085 4.340 0.001 0.000 0.252 86 R C 2.014 178.458 176.300 0.238 0.000 1.158 86 R CA 1.969 58.252 56.100 0.306 0.000 0.975 86 R CB -0.156 30.154 30.300 0.015 0.000 0.871 86 R HN 0.412 nan 8.270 nan 0.000 0.450 87 E N -0.865 119.448 120.200 0.187 0.000 2.153 87 E HA -0.163 4.188 4.350 0.001 0.000 0.194 87 E C 1.721 178.433 176.600 0.187 0.000 0.988 87 E CA 1.045 57.534 56.400 0.148 0.000 0.811 87 E CB -0.010 29.756 29.700 0.110 0.000 0.746 87 E HN 0.496 nan 8.360 nan 0.000 0.466 88 A N 0.405 123.388 122.820 0.272 0.000 2.123 88 A HA -0.057 4.264 4.320 0.001 0.000 0.214 88 A C 1.757 179.529 177.584 0.314 0.000 1.152 88 A CA 0.137 52.368 52.037 0.324 0.000 0.728 88 A CB -0.401 18.854 19.000 0.425 0.000 0.814 88 A HN 0.300 nan 8.150 nan 0.000 0.464 89 F N 1.442 121.452 119.950 0.099 0.000 2.113 89 F HA -0.142 4.386 4.527 0.001 0.000 0.297 89 F C 2.114 177.864 175.800 -0.082 0.000 1.103 89 F CA 1.752 59.614 58.000 -0.230 0.000 1.248 89 F CB -0.160 38.835 39.000 -0.009 0.000 0.999 89 F HN 0.152 nan 8.300 nan 0.000 0.475 90 R N -0.217 120.322 120.500 0.065 0.000 2.285 90 R HA -0.040 4.301 4.340 0.001 0.000 0.213 90 R C 1.842 178.106 176.300 -0.059 0.000 1.068 90 R CA 1.005 57.089 56.100 -0.027 0.000 1.004 90 R CB -0.515 29.823 30.300 0.064 0.000 0.873 90 R HN 0.287 nan 8.270 nan 0.000 0.467 91 V N -0.233 119.679 119.914 -0.004 0.000 2.535 91 V HA -0.108 4.013 4.120 0.001 0.000 0.246 91 V C 1.637 177.668 176.094 -0.104 0.000 1.045 91 V CA 1.390 63.673 62.300 -0.029 0.000 1.058 91 V CB -0.415 31.415 31.823 0.011 0.000 0.689 91 V HN 0.104 nan 8.190 nan 0.000 0.461 92 F N 0.777 120.588 119.950 -0.233 0.000 2.118 92 F HA -0.013 4.515 4.527 0.000 0.000 0.293 92 F C 1.686 177.328 175.800 -0.263 0.000 1.102 92 F CA 1.437 59.297 58.000 -0.233 0.000 1.247 92 F CB -0.388 38.410 39.000 -0.338 0.000 1.017 92 F HN 0.145 nan 8.300 nan 0.000 0.475 93 D N 1.024 121.280 120.400 -0.240 0.000 2.892 93 D HA -0.074 4.567 4.640 0.001 0.000 0.229 93 D C 1.483 177.697 176.300 -0.143 0.000 1.124 93 D CA 0.171 54.000 54.000 -0.285 0.000 1.060 93 D CB -0.380 40.064 40.800 -0.594 0.000 1.182 93 D HN 0.356 nan 8.370 nan 0.000 0.439 94 K N -0.315 120.034 120.400 -0.084 0.000 2.127 94 K HA -0.284 4.037 4.320 0.001 0.000 0.208 94 K C 1.230 177.800 176.600 -0.050 0.000 1.047 94 K CA 1.820 58.069 56.287 -0.063 0.000 0.927 94 K CB -0.341 32.127 32.500 -0.054 0.000 0.716 94 K HN 0.266 nan 8.250 nan 0.000 0.450 95 D N 0.053 120.431 120.400 -0.038 0.000 2.144 95 D HA -0.046 4.595 4.640 0.001 0.000 0.200 95 D C 1.449 177.729 176.300 -0.033 0.000 0.978 95 D CA 1.205 55.190 54.000 -0.025 0.000 0.833 95 D CB -0.377 40.421 40.800 -0.004 0.000 0.961 95 D HN 0.479 nan 8.370 nan 0.000 0.470 96 G N 0.549 109.321 108.800 -0.047 0.000 2.141 96 G HA2 -0.339 3.621 3.960 0.001 0.000 0.242 96 G HA3 -0.339 3.621 3.960 0.001 0.000 0.242 96 G C 0.751 175.620 174.900 -0.051 0.000 0.982 96 G CA 0.464 45.538 45.100 -0.044 0.000 0.662 96 G HN 0.558 nan 8.290 nan 0.000 0.527 97 N N 0.317 118.987 118.700 -0.051 0.000 2.550 97 N HA 0.330 5.071 4.740 0.001 0.000 0.186 97 N C 1.912 177.281 175.510 -0.235 0.000 1.110 97 N CA 1.615 54.616 53.050 -0.081 0.000 0.912 97 N CB -0.300 38.190 38.487 0.005 0.000 0.968 97 N HN 1.704 nan 8.380 nan 0.000 0.448 98 G N -1.848 106.873 108.800 -0.131 0.000 2.199 98 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 98 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 98 G C -0.357 174.607 174.900 0.107 0.000 0.982 98 G CA 0.385 45.433 45.100 -0.087 0.000 0.632 98 G HN 0.508 nan 8.290 nan 0.000 0.529 99 Y N -0.364 120.055 120.300 0.197 0.000 2.446 99 Y HA 0.660 5.211 4.550 0.001 0.000 0.345 99 Y C 0.623 176.528 175.900 0.009 0.000 0.984 99 Y CA -1.449 56.759 58.100 0.180 0.000 1.058 99 Y CB 1.695 40.224 38.460 0.115 0.000 1.220 99 Y HN 0.013 nan 8.280 nan 0.000 0.455 100 I N 3.519 124.186 120.570 0.162 0.000 2.307 100 I HA 0.219 4.390 4.170 0.001 0.000 0.289 100 I C -0.097 176.056 176.117 0.060 0.000 1.021 100 I CA -0.233 61.057 61.300 -0.017 0.000 1.224 100 I CB 0.799 38.704 38.000 -0.159 0.000 1.376 100 I HN 0.564 nan 8.210 nan 0.000 0.470 101 S N 4.573 120.308 115.700 0.059 0.000 2.681 101 S HA 0.628 5.099 4.470 0.001 0.000 0.299 101 S C 1.100 175.728 174.600 0.047 0.000 1.113 101 S CA -0.206 58.026 58.200 0.054 0.000 1.013 101 S CB 2.038 65.272 63.200 0.058 0.000 1.076 101 S HN 0.653 nan 8.310 nan 0.000 0.534 102 A N 2.083 124.922 122.820 0.033 0.000 1.884 102 A HA -0.039 4.282 4.320 0.001 0.000 0.219 102 A C 2.435 180.017 177.584 -0.004 0.000 1.197 102 A CA 2.684 54.732 52.037 0.019 0.000 0.637 102 A CB -1.927 17.078 19.000 0.008 0.000 0.827 102 A HN 1.568 nan 8.150 nan 0.000 0.450 103 A N -0.473 122.347 122.820 0.001 0.000 1.870 103 A HA -0.306 4.014 4.320 0.001 0.000 0.219 103 A C 1.917 179.491 177.584 -0.017 0.000 1.224 103 A CA 2.188 54.218 52.037 -0.012 0.000 0.650 103 A CB -0.947 18.084 19.000 0.052 0.000 0.836 103 A HN 0.674 nan 8.150 nan 0.000 0.454 104 E N -0.784 119.460 120.200 0.073 0.000 2.033 104 E HA -0.217 4.134 4.350 0.001 0.000 0.199 104 E C 2.009 178.672 176.600 0.105 0.000 1.011 104 E CA 1.331 57.806 56.400 0.124 0.000 0.815 104 E CB -0.343 29.403 29.700 0.076 0.000 0.755 104 E HN 0.582 nan 8.360 nan 0.000 0.451 105 L N 1.182 122.480 121.223 0.124 0.000 2.349 105 L HA -0.221 4.119 4.340 0.001 0.000 0.220 105 L C 2.494 179.414 176.870 0.082 0.000 1.130 105 L CA 0.826 55.801 54.840 0.225 0.000 0.791 105 L CB -0.107 42.072 42.059 0.200 0.000 0.918 105 L HN 0.097 nan 8.230 nan 0.000 0.444 106 R N -0.828 119.622 120.500 -0.083 0.000 2.127 106 R HA -0.212 4.129 4.340 0.001 0.000 0.219 106 R C 2.222 178.404 176.300 -0.197 0.000 1.133 106 R CA 1.879 57.851 56.100 -0.213 0.000 0.890 106 R CB -0.648 29.375 30.300 -0.461 0.000 0.804 106 R HN 0.429 nan 8.270 nan 0.000 0.443 107 H N -0.024 119.038 119.070 -0.014 0.000 2.375 107 H HA -0.183 4.374 4.556 0.001 0.000 0.289 107 H C 2.274 177.549 175.328 -0.087 0.000 1.121 107 H CA 1.907 57.928 56.048 -0.045 0.000 1.207 107 H CB -0.911 28.819 29.762 -0.053 0.000 1.355 107 H HN 0.154 nan 8.280 nan 0.000 0.486 108 V N 1.537 121.423 119.914 -0.045 0.000 2.231 108 V HA -0.289 3.832 4.120 0.001 0.000 0.248 108 V C 2.697 178.713 176.094 -0.130 0.000 1.054 108 V CA 2.082 64.237 62.300 -0.242 0.000 1.015 108 V CB -0.456 30.956 31.823 -0.686 0.000 0.638 108 V HN 0.321 nan 8.190 nan 0.000 0.444 109 M N 0.686 120.267 119.600 -0.032 0.000 2.460 109 M HA -0.073 4.407 4.480 0.001 0.000 0.263 109 M C 2.266 178.569 176.300 0.004 0.000 1.071 109 M CA 1.935 57.248 55.300 0.022 0.000 1.096 109 M CB -1.621 31.021 32.600 0.070 0.000 1.408 109 M HN 0.741 nan 8.290 nan 0.000 0.463 110 T N -2.344 112.206 114.554 -0.007 0.000 3.014 110 T HA 0.028 4.379 4.350 0.001 0.000 0.263 110 T C 1.617 176.322 174.700 0.007 0.000 1.078 110 T CA 0.755 62.857 62.100 0.003 0.000 1.135 110 T CB -0.136 68.739 68.868 0.010 0.000 0.895 110 T HN 0.309 nan 8.240 nan 0.000 0.480 111 N N 1.347 120.047 118.700 -0.002 0.000 2.290 111 N HA 0.159 4.900 4.740 0.001 0.000 0.179 111 N C 1.495 176.998 175.510 -0.012 0.000 1.016 111 N CA 0.641 53.686 53.050 -0.008 0.000 0.871 111 N CB -0.077 38.397 38.487 -0.022 0.000 0.987 111 N HN 0.408 nan 8.380 nan 0.000 0.431 112 L N 0.589 121.802 121.223 -0.016 0.000 2.737 112 L HA 0.077 4.418 4.340 0.001 0.000 0.246 112 L C 1.573 178.446 176.870 0.004 0.000 1.153 112 L CA 0.282 55.118 54.840 -0.007 0.000 0.920 112 L CB -0.583 41.474 42.059 -0.004 0.000 1.090 112 L HN 0.254 nan 8.230 nan 0.000 0.430 113 G N 0.316 109.119 108.800 0.004 0.000 2.527 113 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 113 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 113 G C 0.449 175.355 174.900 0.010 0.000 1.177 113 G CA 0.051 45.155 45.100 0.007 0.000 0.695 113 G HN 0.387 nan 8.290 nan 0.000 0.517 114 E N 3.035 123.243 120.200 0.014 0.000 2.030 114 E HA 0.257 4.607 4.350 0.001 0.000 0.267 114 E C 0.479 177.086 176.600 0.012 0.000 1.172 114 E CA 0.126 56.536 56.400 0.016 0.000 1.080 114 E CB -0.340 29.376 29.700 0.026 0.000 1.080 114 E HN 0.322 nan 8.360 nan 0.000 0.446 115 K N 4.314 124.719 120.400 0.008 0.000 2.315 115 K HA 0.014 4.334 4.320 0.001 0.000 0.281 115 K C 0.058 176.660 176.600 0.003 0.000 1.086 115 K CA 0.191 56.481 56.287 0.005 0.000 1.042 115 K CB 0.079 32.582 32.500 0.005 0.000 0.949 115 K HN 0.520 nan 8.250 nan 0.000 0.450 116 L N 2.157 123.379 121.223 -0.000 0.000 2.421 116 L HA 0.192 4.533 4.340 0.001 0.000 0.263 116 L C 1.225 178.092 176.870 -0.006 0.000 1.122 116 L CA -0.426 54.413 54.840 -0.000 0.000 0.804 116 L CB 1.022 43.082 42.059 0.003 0.000 1.150 116 L HN 0.605 nan 8.230 nan 0.000 0.457 117 T N -3.585 110.967 114.554 -0.003 0.000 2.934 117 T HA 0.163 4.514 4.350 0.001 0.000 0.283 117 T C 0.436 175.132 174.700 -0.007 0.000 1.005 117 T CA -0.875 61.223 62.100 -0.004 0.000 1.041 117 T CB 1.130 69.997 68.868 -0.001 0.000 1.042 117 T HN 0.450 nan 8.240 nan 0.000 0.505 118 D N 0.448 120.844 120.400 -0.007 0.000 2.420 118 D HA -0.025 4.616 4.640 0.001 0.000 0.233 118 D C 1.311 177.608 176.300 -0.004 0.000 1.017 118 D CA 0.674 54.669 54.000 -0.007 0.000 0.951 118 D CB 0.160 40.957 40.800 -0.005 0.000 0.877 118 D HN 0.560 nan 8.370 nan 0.000 0.528 119 E N -0.205 119.994 120.200 -0.002 0.000 2.279 119 E HA 0.035 4.386 4.350 0.001 0.000 0.199 119 E C 1.802 178.403 176.600 0.001 0.000 0.893 119 E CA 0.071 56.471 56.400 -0.001 0.000 0.978 119 E CB -0.001 29.699 29.700 0.000 0.000 0.964 119 E HN 0.323 nan 8.360 nan 0.000 0.486 120 E N 1.285 121.487 120.200 0.003 0.000 2.160 120 E HA -0.117 4.234 4.350 0.001 0.000 0.195 120 E C 2.217 178.823 176.600 0.010 0.000 0.991 120 E CA 0.957 57.361 56.400 0.007 0.000 0.810 120 E CB -0.007 29.699 29.700 0.009 0.000 0.742 120 E HN -0.021 nan 8.360 nan 0.000 0.466 121 V N 2.128 122.044 119.914 0.005 0.000 2.221 121 V HA -0.293 3.828 4.120 0.001 0.000 0.244 121 V C 1.476 177.575 176.094 0.008 0.000 1.043 121 V CA 2.455 64.758 62.300 0.005 0.000 0.996 121 V CB -0.625 31.190 31.823 -0.013 0.000 0.636 121 V HN 0.180 nan 8.190 nan 0.000 0.454 122 D N -0.881 119.521 120.400 0.003 0.000 2.411 122 D HA -0.133 4.508 4.640 0.001 0.000 0.226 122 D C 2.027 178.330 176.300 0.005 0.000 0.988 122 D CA 0.516 54.518 54.000 0.004 0.000 0.938 122 D CB 0.045 40.845 40.800 0.001 0.000 0.883 122 D HN 0.380 nan 8.370 nan 0.000 0.525 123 E N 0.097 120.301 120.200 0.006 0.000 2.045 123 E HA -0.024 4.327 4.350 0.001 0.000 0.190 123 E C 1.928 178.532 176.600 0.008 0.000 0.968 123 E CA 0.451 56.854 56.400 0.005 0.000 0.813 123 E CB -0.047 29.655 29.700 0.005 0.000 0.780 123 E HN 0.257 nan 8.360 nan 0.000 0.455 124 M N 0.958 120.566 119.600 0.014 0.000 2.082 124 M HA -0.216 4.265 4.480 0.001 0.000 0.258 124 M C 2.225 178.535 176.300 0.016 0.000 1.069 124 M CA 1.370 56.681 55.300 0.017 0.000 1.102 124 M CB -0.520 32.099 32.600 0.031 0.000 1.336 124 M HN 0.144 nan 8.290 nan 0.000 0.404 125 I N -0.072 120.511 120.570 0.022 0.000 2.248 125 I HA -0.269 3.901 4.170 0.001 0.000 0.248 125 I C 2.386 178.510 176.117 0.012 0.000 1.107 125 I CA 1.505 62.819 61.300 0.024 0.000 1.373 125 I CB -1.682 36.333 38.000 0.024 0.000 1.055 125 I HN 0.315 nan 8.210 nan 0.000 0.418 126 R N 1.900 122.403 120.500 0.005 0.000 2.083 126 R HA -0.155 4.185 4.340 0.001 0.000 0.237 126 R C 2.068 178.364 176.300 -0.006 0.000 1.137 126 R CA 1.635 57.734 56.100 -0.002 0.000 0.951 126 R CB -0.398 29.900 30.300 -0.003 0.000 0.851 126 R HN 0.473 nan 8.270 nan 0.000 0.434 127 E N -0.752 119.444 120.200 -0.006 0.000 2.358 127 E HA -0.040 4.311 4.350 0.001 0.000 0.195 127 E C 1.544 178.134 176.600 -0.017 0.000 1.010 127 E CA 0.882 57.274 56.400 -0.012 0.000 0.856 127 E CB 0.116 29.808 29.700 -0.013 0.000 0.795 127 E HN 0.482 nan 8.360 nan 0.000 0.504 128 A N 1.345 124.161 122.820 -0.008 0.000 1.956 128 A HA -0.045 4.275 4.320 0.001 0.000 0.212 128 A C 1.249 178.835 177.584 0.003 0.000 1.188 128 A CA -0.008 52.025 52.037 -0.006 0.000 0.675 128 A CB 0.090 19.100 19.000 0.016 0.000 0.845 128 A HN 0.088 nan 8.150 nan 0.000 0.455 129 D N -0.422 119.981 120.400 0.004 0.000 2.378 129 D HA 0.204 4.844 4.640 0.001 0.000 0.238 129 D C 0.402 176.694 176.300 -0.013 0.000 1.180 129 D CA 0.492 54.490 54.000 -0.003 0.000 0.895 129 D CB 0.510 41.304 40.800 -0.010 0.000 1.192 129 D HN 0.306 nan 8.370 nan 0.000 0.438 130 I N 0.474 121.033 120.570 -0.019 0.000 4.620 130 I HA 0.012 4.183 4.170 0.001 0.000 0.347 130 I C 0.190 176.292 176.117 -0.025 0.000 1.302 130 I CA -0.081 61.206 61.300 -0.022 0.000 1.277 130 I CB 0.432 38.417 38.000 -0.024 0.000 1.566 130 I HN 0.298 nan 8.210 nan 0.000 0.547 131 D N -0.390 119.992 120.400 -0.030 0.000 2.448 131 D HA 0.256 4.896 4.640 0.001 0.000 0.256 131 D C 1.479 177.758 176.300 -0.035 0.000 1.108 131 D CA 0.822 54.803 54.000 -0.032 0.000 0.848 131 D CB 0.784 41.562 40.800 -0.036 0.000 1.281 131 D HN 0.158 nan 8.370 nan 0.000 0.509 132 G N 1.223 110.000 108.800 -0.038 0.000 2.231 132 G HA2 -0.296 3.665 3.960 0.001 0.000 0.206 132 G HA3 -0.296 3.665 3.960 0.001 0.000 0.206 132 G C 0.730 175.601 174.900 -0.048 0.000 0.996 132 G CA 0.428 45.507 45.100 -0.036 0.000 0.645 132 G HN 0.422 nan 8.290 nan 0.000 0.498 133 D N 0.633 120.989 120.400 -0.074 0.000 2.393 133 D HA 0.264 4.905 4.640 0.001 0.000 0.220 133 D C 2.084 178.334 176.300 -0.084 0.000 0.974 133 D CA 1.677 55.614 54.000 -0.104 0.000 0.931 133 D CB -0.839 39.842 40.800 -0.199 0.000 0.889 133 D HN 1.769 nan 8.370 nan 0.000 0.512 134 G N -0.586 108.180 108.800 -0.057 0.000 2.168 134 G HA2 -0.319 3.642 3.960 0.001 0.000 0.263 134 G HA3 -0.319 3.642 3.960 0.001 0.000 0.263 134 G C -0.020 174.864 174.900 -0.027 0.000 0.977 134 G CA 0.638 45.719 45.100 -0.033 0.000 0.659 134 G HN 0.720 nan 8.290 nan 0.000 0.533 135 Q N -1.279 118.489 119.800 -0.053 0.000 2.553 135 Q HA 0.738 5.079 4.340 0.001 0.000 0.293 135 Q C -1.062 174.935 176.000 -0.005 0.000 1.038 135 Q CA -1.230 54.560 55.803 -0.022 0.000 0.777 135 Q CB 2.460 31.180 28.738 -0.030 0.000 1.487 135 Q HN 0.369 nan 8.270 nan 0.000 0.426 136 V N 2.069 122.039 119.914 0.093 0.000 2.384 136 V HA 0.312 4.433 4.120 0.001 0.000 0.287 136 V C -0.624 175.705 176.094 0.393 0.000 1.020 136 V CA -0.828 61.583 62.300 0.184 0.000 0.850 136 V CB 0.671 32.626 31.823 0.220 0.000 0.987 136 V HN 0.853 nan 8.190 nan 0.000 0.436 137 N N 2.946 121.849 118.700 0.338 0.000 2.492 137 N HA 0.240 4.981 4.740 0.001 0.000 0.289 137 N C 0.760 176.362 175.510 0.154 0.000 1.133 137 N CA -0.736 52.600 53.050 0.477 0.000 0.961 137 N CB 0.848 39.577 38.487 0.403 0.000 1.186 137 N HN 0.522 nan 8.380 nan 0.000 0.493 138 Y N 0.943 120.890 120.300 -0.587 0.000 2.003 138 Y HA -0.411 4.140 4.550 0.001 0.000 0.261 138 Y C 1.744 177.499 175.900 -0.242 0.000 1.211 138 Y CA 2.708 60.218 58.100 -0.983 0.000 1.098 138 Y CB -0.716 37.208 38.460 -0.894 0.000 0.925 138 Y HN 0.766 nan 8.280 nan 0.000 0.498 139 E N 0.289 120.301 120.200 -0.312 0.000 2.095 139 E HA -0.289 4.062 4.350 0.001 0.000 0.212 139 E C 2.121 178.585 176.600 -0.226 0.000 1.044 139 E CA 2.387 58.609 56.400 -0.296 0.000 0.857 139 E CB -0.409 29.244 29.700 -0.078 0.000 0.764 139 E HN 0.759 nan 8.360 nan 0.000 0.462 140 E N -0.843 119.308 120.200 -0.082 0.000 2.051 140 E HA -0.186 4.164 4.350 0.001 0.000 0.192 140 E C 1.975 178.565 176.600 -0.016 0.000 0.991 140 E CA 0.908 57.291 56.400 -0.030 0.000 0.799 140 E CB -0.318 29.402 29.700 0.033 0.000 0.748 140 E HN 0.234 nan 8.360 nan 0.000 0.449 141 F N 1.271 121.149 119.950 -0.120 0.000 2.408 141 F HA -0.177 4.351 4.527 0.001 0.000 0.300 141 F C 1.881 177.575 175.800 -0.177 0.000 1.090 141 F CA 0.758 58.710 58.000 -0.080 0.000 1.427 141 F CB 0.162 39.239 39.000 0.128 0.000 1.070 141 F HN -0.184 nan 8.300 nan 0.000 0.549 142 V N -0.428 119.339 119.914 -0.245 0.000 2.346 142 V HA -0.221 3.899 4.120 0.001 0.000 0.244 142 V C 2.351 178.314 176.094 -0.219 0.000 1.037 142 V CA 1.494 63.603 62.300 -0.317 0.000 1.029 142 V CB -0.758 30.776 31.823 -0.481 0.000 0.663 142 V HN 0.207 nan 8.190 nan 0.000 0.454 143 Q N -0.364 119.328 119.800 -0.180 0.000 2.135 143 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 143 Q C 2.155 178.069 176.000 -0.143 0.000 0.981 143 Q CA 1.368 57.093 55.803 -0.130 0.000 0.856 143 Q CB -0.514 28.165 28.738 -0.098 0.000 0.902 143 Q HN 0.519 nan 8.270 nan 0.000 0.425 144 M N -0.796 118.690 119.600 -0.190 0.000 2.706 144 M HA -0.062 4.418 4.480 0.001 0.000 0.251 144 M C 0.376 176.521 176.300 -0.258 0.000 1.070 144 M CA 0.872 56.036 55.300 -0.227 0.000 1.073 144 M CB 0.048 32.468 32.600 -0.300 0.000 1.449 144 M HN 0.087 nan 8.290 nan 0.000 0.531 145 M N -1.088 118.370 119.600 -0.236 0.000 2.747 145 M HA 0.140 4.621 4.480 0.001 0.000 0.402 145 M C 0.810 177.044 176.300 -0.111 0.000 1.238 145 M CA 0.010 55.197 55.300 -0.189 0.000 0.877 145 M CB 0.502 32.963 32.600 -0.231 0.000 1.424 145 M HN -0.078 nan 8.290 nan 0.000 0.511 146 T N -0.279 114.218 114.554 -0.094 0.000 2.837 146 T HA 0.432 4.783 4.350 0.001 0.000 0.242 146 T C 0.819 175.492 174.700 -0.044 0.000 1.044 146 T CA 0.874 62.938 62.100 -0.059 0.000 1.202 146 T CB 0.123 68.959 68.868 -0.054 0.000 0.905 146 T HN 0.394 nan 8.240 nan 0.000 0.413 147 A N 0.000 122.793 122.820 -0.045 0.000 2.254 147 A HA 0.000 4.321 4.320 0.001 0.000 0.244 147 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 147 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486