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 1kdc_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY NPNNTHEQHL RKSEAQAKKE KLNIWSE 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 6 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 6 K C 0.000 176.655 176.600 0.092 0.000 0.988 6 K CA 0.000 56.313 56.287 0.043 0.000 0.838 6 K CB 0.000 32.517 32.500 0.028 0.000 1.064 7 L N 2.070 123.370 121.223 0.128 0.000 2.399 7 L HA 0.491 4.815 4.340 -0.027 0.000 0.266 7 L C 0.132 177.166 176.870 0.273 0.000 1.114 7 L CA -0.469 54.505 54.840 0.224 0.000 0.804 7 L CB 0.492 42.672 42.059 0.202 0.000 1.146 7 L HN 0.766 8.996 8.230 -0.000 0.000 0.451 8 H N -0.990 118.146 119.070 0.111 0.000 2.930 8 H HA 0.529 5.069 4.556 -0.027 0.000 0.371 8 H C -1.504 173.877 175.328 0.089 0.000 1.169 8 H CA -1.234 54.858 56.048 0.075 0.000 1.157 8 H CB 1.550 31.355 29.762 0.072 0.000 1.789 8 H HN 0.351 8.631 8.280 -0.000 0.000 0.547 9 K N 1.841 122.200 120.400 -0.067 0.000 2.143 9 K HA 0.303 4.607 4.320 -0.027 0.000 0.272 9 K C -0.684 175.843 176.600 -0.122 0.000 1.001 9 K CA -0.658 55.550 56.287 -0.131 0.000 0.915 9 K CB 1.497 33.886 32.500 -0.186 0.000 1.047 9 K HN 0.636 8.886 8.250 -0.000 0.000 0.458 10 E N 2.034 122.187 120.200 -0.078 0.000 2.312 10 E HA 0.321 4.654 4.350 -0.027 0.000 0.267 10 E C -2.654 173.979 176.600 0.054 0.000 0.894 10 E CA -2.403 54.009 56.400 0.021 0.000 0.773 10 E CB 1.869 31.654 29.700 0.141 0.000 1.241 10 E HN 0.260 8.620 8.360 -0.000 0.000 0.432 11 P HA 0.218 4.638 4.420 -0.000 0.000 0.272 11 P C -1.334 176.017 177.300 0.085 0.000 1.223 11 P CA -0.007 63.119 63.100 0.044 0.000 0.784 11 P CB 0.835 32.550 31.700 0.026 0.000 0.923 12 A N 1.210 124.060 122.820 0.050 0.000 2.602 12 A HA 0.780 5.084 4.320 -0.027 0.000 0.290 12 A C -1.221 176.379 177.584 0.027 0.000 1.114 12 A CA -0.384 51.694 52.037 0.068 0.000 0.683 12 A CB 1.072 20.067 19.000 -0.009 0.000 1.281 12 A HN 0.373 8.523 8.150 -0.000 0.000 0.416 13 T N 1.337 115.914 114.554 0.039 0.000 2.881 13 T HA 0.465 4.798 4.350 -0.027 0.000 0.291 13 T C -0.540 174.175 174.700 0.025 0.000 0.990 13 T CA -0.315 61.799 62.100 0.025 0.000 0.976 13 T CB 1.008 69.894 68.868 0.030 0.000 0.970 13 T HN 0.795 9.035 8.240 -0.000 0.000 0.438 14 L N 4.481 125.709 121.223 0.008 0.000 2.540 14 L HA 0.280 4.603 4.340 -0.027 0.000 0.276 14 L C 0.500 177.384 176.870 0.024 0.000 1.212 14 L CA 0.761 55.607 54.840 0.010 0.000 0.893 14 L CB -0.082 41.975 42.059 -0.003 0.000 1.138 14 L HN 0.768 8.998 8.230 -0.000 0.000 0.491 15 I N 2.647 123.239 120.570 0.036 0.000 3.136 15 I HA 0.192 4.345 4.170 -0.027 0.000 0.262 15 I C 0.234 176.369 176.117 0.030 0.000 1.132 15 I CA -0.048 61.276 61.300 0.039 0.000 1.450 15 I CB 0.205 38.238 38.000 0.056 0.000 1.315 15 I HN 0.646 8.856 8.210 -0.000 0.000 0.460 16 K N 0.957 121.377 120.400 0.033 0.000 2.583 16 K HA 0.544 4.848 4.320 -0.027 0.000 0.260 16 K C -1.611 175.005 176.600 0.027 0.000 0.931 16 K CA -0.564 55.738 56.287 0.026 0.000 0.849 16 K CB 1.787 34.302 32.500 0.026 0.000 1.347 16 K HN 0.028 8.278 8.250 -0.000 0.000 0.425 17 A N 4.264 127.095 122.820 0.019 0.000 2.354 17 A HA 0.485 4.788 4.320 -0.027 0.000 0.269 17 A C 0.436 178.034 177.584 0.023 0.000 1.109 17 A CA -0.472 51.577 52.037 0.020 0.000 0.800 17 A CB 0.065 19.073 19.000 0.012 0.000 1.045 17 A HN 0.794 8.944 8.150 -0.000 0.000 0.489 18 I N -0.289 120.297 120.570 0.027 0.000 3.565 18 I HA 0.182 4.336 4.170 -0.027 0.000 0.287 18 I C 0.232 176.362 176.117 0.021 0.000 1.193 18 I CA 0.442 61.755 61.300 0.022 0.000 1.402 18 I CB 0.466 38.479 38.000 0.022 0.000 1.284 18 I HN 0.631 8.841 8.210 -0.000 0.000 0.454 19 D N -1.326 119.090 120.400 0.026 0.000 2.759 19 D HA 0.299 4.922 4.640 -0.027 0.000 0.321 19 D C 0.629 176.951 176.300 0.038 0.000 1.267 19 D CA 0.110 54.127 54.000 0.028 0.000 0.933 19 D CB 1.187 42.000 40.800 0.021 0.000 1.431 19 D HN -0.038 8.332 8.370 -0.000 0.000 0.504 20 G N -0.349 108.476 108.800 0.041 0.000 2.422 20 G HA2 -0.168 3.776 3.960 -0.027 0.000 0.218 20 G HA3 -0.168 3.776 3.960 -0.027 0.000 0.218 20 G C 0.713 175.640 174.900 0.046 0.000 1.146 20 G CA 1.423 46.555 45.100 0.053 0.000 0.769 20 G HN 0.557 8.847 8.290 -0.000 0.000 0.547 21 D N -1.097 119.323 120.400 0.034 0.000 2.395 21 D HA 0.150 4.774 4.640 -0.027 0.000 0.213 21 D C 0.235 176.555 176.300 0.033 0.000 1.110 21 D CA -0.022 53.996 54.000 0.031 0.000 0.835 21 D CB 0.118 40.933 40.800 0.025 0.000 0.965 21 D HN 0.042 8.412 8.370 -0.000 0.000 0.505 22 T N 0.187 114.762 114.554 0.036 0.000 2.991 22 T HA 0.545 4.879 4.350 -0.027 0.000 0.303 22 T C -0.710 174.021 174.700 0.051 0.000 1.015 22 T CA -0.763 61.364 62.100 0.045 0.000 1.007 22 T CB 2.192 71.076 68.868 0.026 0.000 1.034 22 T HN 0.121 8.361 8.240 -0.000 0.000 0.446 23 V N 0.426 120.387 119.914 0.077 0.000 2.925 23 V HA 0.765 4.869 4.120 -0.027 0.000 0.311 23 V C -0.794 175.372 176.094 0.120 0.000 1.104 23 V CA -1.239 61.102 62.300 0.069 0.000 0.954 23 V CB 2.149 33.992 31.823 0.033 0.000 1.022 23 V HN 0.779 8.969 8.190 -0.000 0.000 0.427 24 K N 3.305 123.764 120.400 0.099 0.000 2.234 24 K HA 0.762 5.066 4.320 -0.027 0.000 0.277 24 K C -1.209 175.472 176.600 0.134 0.000 1.038 24 K CA -0.535 55.830 56.287 0.129 0.000 0.888 24 K CB 1.003 33.554 32.500 0.085 0.000 1.091 24 K HN 0.821 9.071 8.250 -0.000 0.000 0.467 25 L N 3.207 124.561 121.223 0.219 0.000 2.301 25 L HA 0.547 4.871 4.340 -0.027 0.000 0.264 25 L C -0.549 176.456 176.870 0.224 0.000 1.016 25 L CA -1.464 53.479 54.840 0.171 0.000 0.821 25 L CB 1.751 43.857 42.059 0.078 0.000 1.346 25 L HN 0.565 8.795 8.230 -0.000 0.000 0.429 26 M N 2.166 121.867 119.600 0.168 0.000 2.063 26 M HA 0.305 4.768 4.480 -0.027 0.000 0.348 26 M C -1.482 174.955 176.300 0.229 0.000 1.180 26 M CA -0.184 55.216 55.300 0.166 0.000 1.059 26 M CB 0.255 32.911 32.600 0.092 0.000 1.544 26 M HN 0.337 8.627 8.290 -0.000 0.000 0.447 27 Y N 4.699 125.099 120.300 0.167 0.000 2.326 27 Y HA 0.408 4.942 4.550 -0.027 0.000 0.331 27 Y C -0.091 175.902 175.900 0.155 0.000 0.962 27 Y CA -0.771 57.443 58.100 0.191 0.000 1.167 27 Y CB 0.924 39.612 38.460 0.380 0.000 1.148 27 Y HN 0.794 9.074 8.280 -0.000 0.000 0.463 28 K N 4.953 125.053 120.400 -0.501 0.000 3.148 28 K HA -0.217 4.087 4.320 -0.027 0.000 0.267 28 K C 0.811 177.328 176.600 -0.138 0.000 0.996 28 K CA 0.968 57.021 56.287 -0.390 0.000 0.737 28 K CB -1.552 30.605 32.500 -0.571 0.000 1.308 28 K HN 1.354 9.604 8.250 -0.000 0.000 0.470 29 G N 0.068 108.832 108.800 -0.059 0.000 2.179 29 G HA2 -0.348 3.596 3.960 -0.027 0.000 0.257 29 G HA3 -0.348 3.596 3.960 -0.027 0.000 0.257 29 G C -0.236 174.680 174.900 0.026 0.000 1.010 29 G CA 0.848 45.943 45.100 -0.008 0.000 0.736 29 G HN 0.428 8.718 8.290 -0.000 0.000 0.513 30 Q N -0.105 119.733 119.800 0.063 0.000 2.310 30 Q HA 0.599 4.922 4.340 -0.027 0.000 0.270 30 Q C -2.758 173.332 176.000 0.150 0.000 1.025 30 Q CA -2.156 53.708 55.803 0.102 0.000 0.772 30 Q CB 2.366 31.180 28.738 0.127 0.000 1.253 30 Q HN 0.134 8.404 8.270 -0.000 0.000 0.450 31 P HA 0.247 4.667 4.420 -0.000 0.000 0.276 31 P C -1.013 176.361 177.300 0.122 0.000 1.243 31 P CA 0.347 63.518 63.100 0.118 0.000 0.768 31 P CB 0.629 32.376 31.700 0.078 0.000 0.856 32 M N 1.197 120.893 119.600 0.160 0.000 2.569 32 M HA 0.343 4.806 4.480 -0.027 0.000 0.279 32 M C -0.473 175.894 176.300 0.111 0.000 1.253 32 M CA -0.499 54.855 55.300 0.090 0.000 0.867 32 M CB 2.554 35.169 32.600 0.025 0.000 1.727 32 M HN 0.016 8.306 8.290 -0.000 0.000 0.467 33 T N 1.560 116.117 114.554 0.004 0.000 2.799 33 T HA 0.644 4.978 4.350 -0.027 0.000 0.286 33 T C -1.218 173.445 174.700 -0.062 0.000 0.973 33 T CA -0.114 62.009 62.100 0.039 0.000 1.035 33 T CB 0.352 69.226 68.868 0.011 0.000 0.932 33 T HN 0.249 8.489 8.240 -0.000 0.000 0.469 34 F N 2.164 122.110 119.950 -0.007 0.000 2.495 34 F HA 0.630 5.140 4.527 -0.028 0.000 0.327 34 F C 0.365 176.144 175.800 -0.035 0.000 1.103 34 F CA -1.130 56.849 58.000 -0.036 0.000 0.949 34 F CB 1.685 40.636 39.000 -0.081 0.000 1.142 34 F HN 0.266 8.566 8.300 -0.000 0.000 0.457 35 R N 3.772 124.341 120.500 0.115 0.000 2.338 35 R HA 0.515 4.838 4.340 -0.027 0.000 0.317 35 R C -1.517 174.815 176.300 0.054 0.000 0.968 35 R CA -0.472 55.665 56.100 0.062 0.000 0.849 35 R CB 0.553 30.871 30.300 0.030 0.000 1.128 35 R HN 0.708 8.978 8.270 -0.000 0.000 0.448 36 L N 5.807 127.049 121.223 0.032 0.000 2.477 36 L HA 0.167 4.490 4.340 -0.027 0.000 0.272 36 L C 0.409 177.261 176.870 -0.029 0.000 1.157 36 L CA -0.188 54.651 54.840 -0.002 0.000 0.889 36 L CB 0.242 42.307 42.059 0.011 0.000 1.158 36 L HN 0.521 8.751 8.230 -0.000 0.000 0.473 37 L N 5.317 126.467 121.223 -0.122 0.000 2.485 37 L HA -0.027 4.297 4.340 -0.027 0.000 0.275 37 L C 1.136 177.994 176.870 -0.021 0.000 1.207 37 L CA 0.049 54.784 54.840 -0.176 0.000 0.855 37 L CB 0.410 42.114 42.059 -0.593 0.000 1.114 37 L HN 0.686 8.916 8.230 -0.000 0.000 0.485 38 L N 1.759 122.996 121.223 0.024 0.000 4.625 38 L HA -0.209 4.114 4.340 -0.027 0.000 0.428 38 L C -0.225 176.698 176.870 0.087 0.000 1.129 38 L CA 0.269 55.163 54.840 0.089 0.000 0.978 38 L CB -1.977 40.183 42.059 0.170 0.000 2.043 38 L HN 0.547 8.777 8.230 -0.000 0.000 0.847 39 V N -4.388 115.564 119.914 0.064 0.000 2.789 39 V HA 0.757 4.861 4.120 -0.027 0.000 0.311 39 V C -0.416 175.702 176.094 0.041 0.000 1.073 39 V CA -0.748 61.584 62.300 0.053 0.000 0.921 39 V CB 2.630 34.476 31.823 0.039 0.000 1.009 39 V HN 0.067 8.257 8.190 -0.000 0.000 0.426 40 D N 3.498 123.918 120.400 0.033 0.000 2.440 40 D HA 0.505 5.129 4.640 -0.027 0.000 0.239 40 D C 0.194 176.485 176.300 -0.016 0.000 1.084 40 D CA 0.100 54.111 54.000 0.020 0.000 0.843 40 D CB 2.068 42.885 40.800 0.029 0.000 1.097 40 D HN 0.993 9.363 8.370 -0.000 0.000 0.531 41 T N -0.612 113.933 114.554 -0.015 0.000 2.943 41 T HA 0.648 4.982 4.350 -0.027 0.000 0.284 41 T C -2.625 172.053 174.700 -0.036 0.000 1.015 41 T CA -2.199 59.879 62.100 -0.036 0.000 1.042 41 T CB 1.819 70.678 68.868 -0.014 0.000 1.055 41 T HN -0.100 8.140 8.240 -0.000 0.000 0.500 42 P HA 0.320 4.740 4.420 -0.000 0.000 0.271 42 P C -0.424 176.868 177.300 -0.013 0.000 1.218 42 P CA -0.333 62.743 63.100 -0.040 0.000 0.780 42 P CB 0.448 32.145 31.700 -0.005 0.000 0.901 43 E N -0.079 120.112 120.200 -0.015 0.000 2.222 43 E HA 0.275 4.608 4.350 -0.027 0.000 0.267 43 E C 0.631 177.248 176.600 0.029 0.000 0.963 43 E CA -0.442 55.975 56.400 0.029 0.000 0.837 43 E CB 1.140 30.898 29.700 0.097 0.000 1.183 43 E HN 0.449 8.809 8.360 -0.000 0.000 0.403 44 T N -1.811 112.763 114.554 0.033 0.000 3.042 44 T HA 0.012 4.346 4.350 -0.027 0.000 0.245 44 T C 0.698 175.417 174.700 0.032 0.000 1.029 44 T CA 0.026 62.140 62.100 0.023 0.000 1.120 44 T CB 0.124 69.002 68.868 0.017 0.000 0.917 44 T HN 0.373 8.613 8.240 -0.000 0.000 0.467 45 K N 1.831 122.252 120.400 0.036 0.000 2.800 45 K HA 0.225 4.528 4.320 -0.027 0.000 0.185 45 K C -0.913 175.705 176.600 0.031 0.000 1.082 45 K CA -0.649 55.651 56.287 0.022 0.000 0.978 45 K CB 0.199 32.697 32.500 -0.003 0.000 1.364 45 K HN 0.453 8.703 8.250 -0.000 0.000 0.592 46 H N 2.328 121.380 119.070 -0.030 0.000 2.517 46 H HA 0.147 4.689 4.556 -0.024 0.000 0.317 46 H C -1.825 173.484 175.328 -0.032 0.000 1.080 46 H CA -1.422 54.605 56.048 -0.034 0.000 1.301 46 H CB 1.815 31.560 29.762 -0.028 0.000 1.425 46 H HN 0.036 8.316 8.280 -0.000 0.000 0.471 47 P HA -0.306 4.114 4.420 -0.000 0.000 0.222 47 P C 1.457 178.617 177.300 -0.233 0.000 1.147 47 P CA 1.946 64.810 63.100 -0.393 0.000 0.958 47 P CB 0.343 31.777 31.700 -0.444 0.000 0.788 48 K N -0.511 119.750 120.400 -0.231 0.000 2.161 48 K HA 0.003 4.306 4.320 -0.027 0.000 0.205 48 K C 1.882 178.573 176.600 0.152 0.000 1.035 48 K CA 1.121 57.421 56.287 0.023 0.000 0.970 48 K CB -0.277 32.263 32.500 0.067 0.000 0.866 48 K HN -0.023 8.227 8.250 -0.000 0.000 0.461 49 K N 0.427 121.067 120.400 0.401 0.000 2.280 49 K HA -0.045 4.259 4.320 -0.027 0.000 0.202 49 K C 1.242 177.924 176.600 0.135 0.000 1.047 49 K CA 0.735 57.147 56.287 0.208 0.000 0.942 49 K CB -0.164 32.331 32.500 -0.010 0.000 0.739 49 K HN 0.499 8.749 8.250 -0.000 0.000 0.457 50 G N 0.737 109.647 108.800 0.182 0.000 2.536 50 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.277 50 G HA3 -0.310 3.634 3.960 -0.027 0.000 0.277 50 G C -0.269 174.670 174.900 0.066 0.000 1.155 50 G CA -0.135 45.016 45.100 0.086 0.000 0.960 50 G HN 0.050 8.340 8.290 -0.000 0.000 0.544 51 V N 2.610 122.537 119.914 0.022 0.000 2.320 51 V HA 0.449 4.553 4.120 -0.027 0.000 0.265 51 V C 0.511 176.590 176.094 -0.026 0.000 1.048 51 V CA 0.037 62.337 62.300 0.001 0.000 0.865 51 V CB 0.565 32.383 31.823 -0.008 0.000 1.043 51 V HN 0.601 8.791 8.190 -0.000 0.000 0.474 52 E N 2.931 123.108 120.200 -0.039 0.000 2.314 52 E HA 0.335 4.669 4.350 -0.027 0.000 0.262 52 E C -0.047 176.510 176.600 -0.071 0.000 1.093 52 E CA -0.841 55.518 56.400 -0.068 0.000 0.908 52 E CB 1.274 30.915 29.700 -0.099 0.000 1.091 52 E HN 0.461 8.821 8.360 -0.000 0.000 0.425 53 K N 1.251 121.594 120.400 -0.095 0.000 2.416 53 K HA -0.051 4.253 4.320 -0.027 0.000 0.283 53 K C -0.904 175.640 176.600 -0.094 0.000 1.037 53 K CA 0.320 56.499 56.287 -0.181 0.000 0.995 53 K CB 0.075 32.437 32.500 -0.230 0.000 0.938 53 K HN 0.563 8.813 8.250 -0.000 0.000 0.475 54 Y N 0.243 120.499 120.300 -0.073 0.000 4.936 54 Y HA -0.254 4.290 4.550 -0.011 0.000 0.266 54 Y C 1.282 177.143 175.900 -0.066 0.000 0.909 54 Y CA 0.889 58.941 58.100 -0.079 0.000 1.828 54 Y CB -1.995 36.394 38.460 -0.119 0.000 1.283 54 Y HN 0.893 9.173 8.280 -0.000 0.000 0.511 55 G N 0.041 108.864 108.800 0.039 0.000 2.433 55 G HA2 -0.171 3.773 3.960 -0.027 0.000 0.216 55 G HA3 -0.171 3.773 3.960 -0.027 0.000 0.216 55 G C -0.534 174.385 174.900 0.032 0.000 1.186 55 G CA 1.602 46.716 45.100 0.024 0.000 0.779 55 G HN 0.381 8.671 8.290 -0.000 0.000 0.543 56 P HA 0.003 4.423 4.420 -0.000 0.000 0.218 56 P C 1.464 178.796 177.300 0.053 0.000 1.149 56 P CA 1.212 64.326 63.100 0.025 0.000 0.817 56 P CB 0.126 31.828 31.700 0.003 0.000 0.785 57 E N -0.320 119.924 120.200 0.073 0.000 2.028 57 E HA -0.101 4.232 4.350 -0.027 0.000 0.191 57 E C 2.177 178.851 176.600 0.123 0.000 0.988 57 E CA 1.503 57.970 56.400 0.112 0.000 0.799 57 E CB -1.238 28.563 29.700 0.168 0.000 0.755 57 E HN 0.067 8.427 8.360 -0.000 0.000 0.447 58 A N 0.276 123.148 122.820 0.086 0.000 1.933 58 A HA -0.219 4.085 4.320 -0.027 0.000 0.218 58 A C 2.319 179.974 177.584 0.117 0.000 1.175 58 A CA 1.962 54.037 52.037 0.063 0.000 0.628 58 A CB -0.825 18.181 19.000 0.010 0.000 0.814 58 A HN 0.242 8.392 8.150 -0.000 0.000 0.444 59 S N -0.607 115.146 115.700 0.088 0.000 2.368 59 S HA 0.001 4.454 4.470 -0.027 0.000 0.224 59 S C 2.169 176.820 174.600 0.086 0.000 1.029 59 S CA 1.470 59.715 58.200 0.075 0.000 0.988 59 S CB -0.423 62.806 63.200 0.048 0.000 0.838 59 S HN 0.793 9.103 8.310 -0.000 0.000 0.462 60 A N 0.251 123.129 122.820 0.096 0.000 1.930 60 A HA 0.061 4.365 4.320 -0.027 0.000 0.217 60 A C 1.925 179.568 177.584 0.099 0.000 1.175 60 A CA 1.261 53.346 52.037 0.080 0.000 0.627 60 A CB -0.934 18.112 19.000 0.075 0.000 0.815 60 A HN 0.645 8.795 8.150 -0.000 0.000 0.443 61 F N 1.275 121.229 119.950 0.006 0.000 2.051 61 F HA -0.177 4.335 4.527 -0.026 0.000 0.296 61 F C 2.571 178.369 175.800 -0.004 0.000 1.122 61 F CA 2.459 60.460 58.000 0.002 0.000 1.201 61 F CB -0.657 38.343 39.000 0.000 0.000 0.978 61 F HN 0.207 8.507 8.300 -0.000 0.000 0.472 62 T N 0.539 115.218 114.554 0.208 0.000 2.665 62 T HA -0.297 4.037 4.350 -0.027 0.000 0.268 62 T C 1.973 176.661 174.700 -0.021 0.000 1.035 62 T CA 1.930 64.082 62.100 0.087 0.000 1.151 62 T CB -0.425 68.508 68.868 0.109 0.000 0.862 62 T HN 0.235 8.475 8.240 -0.000 0.000 0.438 63 K N 1.045 121.444 120.400 -0.003 0.000 2.044 63 K HA -0.180 4.124 4.320 -0.027 0.000 0.210 63 K C 2.415 178.979 176.600 -0.060 0.000 1.049 63 K CA 1.547 57.821 56.287 -0.021 0.000 0.927 63 K CB -0.124 32.376 32.500 -0.000 0.000 0.713 63 K HN 0.178 8.428 8.250 -0.000 0.000 0.443 64 K N 0.506 120.848 120.400 -0.097 0.000 2.026 64 K HA -0.181 4.122 4.320 -0.027 0.000 0.208 64 K C 2.244 178.744 176.600 -0.166 0.000 1.048 64 K CA 1.725 57.935 56.287 -0.129 0.000 0.929 64 K CB -0.144 32.257 32.500 -0.165 0.000 0.713 64 K HN 0.225 8.475 8.250 -0.000 0.000 0.439 65 M N 0.941 120.390 119.600 -0.251 0.000 2.108 65 M HA -0.176 4.287 4.480 -0.027 0.000 0.261 65 M C 1.967 178.191 176.300 -0.126 0.000 1.066 65 M CA 1.839 56.997 55.300 -0.236 0.000 1.107 65 M CB 0.070 32.486 32.600 -0.308 0.000 1.356 65 M HN 0.145 8.435 8.290 -0.000 0.000 0.406 66 V N -3.171 116.687 119.914 -0.092 0.000 2.535 66 V HA -0.060 4.043 4.120 -0.027 0.000 0.246 66 V C 1.645 177.710 176.094 -0.047 0.000 1.045 66 V CA 1.482 63.746 62.300 -0.059 0.000 1.058 66 V CB -1.097 30.699 31.823 -0.045 0.000 0.689 66 V HN 0.465 8.655 8.190 -0.000 0.000 0.461 67 E N 1.351 121.522 120.200 -0.048 0.000 2.150 67 E HA -0.134 4.199 4.350 -0.027 0.000 0.193 67 E C 1.487 178.066 176.600 -0.036 0.000 0.985 67 E CA 1.608 57.986 56.400 -0.036 0.000 0.814 67 E CB -0.234 29.447 29.700 -0.032 0.000 0.752 67 E HN 0.772 9.132 8.360 -0.000 0.000 0.466 68 N N 0.098 118.768 118.700 -0.049 0.000 2.322 68 N HA 0.119 4.842 4.740 -0.027 0.000 0.194 68 N C -0.401 175.086 175.510 -0.038 0.000 1.126 68 N CA -0.298 52.725 53.050 -0.043 0.000 0.845 68 N CB 0.799 39.254 38.487 -0.053 0.000 0.976 68 N HN -0.000 8.380 8.380 -0.000 0.000 0.475 69 A N 0.805 123.603 122.820 -0.036 0.000 2.371 69 A HA 0.201 4.505 4.320 -0.027 0.000 0.257 69 A C 0.968 178.542 177.584 -0.018 0.000 1.089 69 A CA -0.300 51.720 52.037 -0.027 0.000 0.794 69 A CB 0.690 19.674 19.000 -0.027 0.000 1.029 69 A HN 0.168 8.318 8.150 -0.000 0.000 0.488 70 K N 0.703 121.096 120.400 -0.013 0.000 2.098 70 K HA 0.034 4.338 4.320 -0.027 0.000 0.203 70 K C -0.131 176.465 176.600 -0.007 0.000 1.051 70 K CA 1.000 57.282 56.287 -0.009 0.000 0.957 70 K CB 0.033 32.529 32.500 -0.008 0.000 0.738 70 K HN 0.608 8.858 8.250 -0.000 0.000 0.447 71 K N 1.130 121.528 120.400 -0.005 0.000 2.471 71 K HA 0.424 4.727 4.320 -0.027 0.000 0.252 71 K C -0.979 175.622 176.600 0.002 0.000 0.938 71 K CA -0.323 55.963 56.287 -0.002 0.000 0.796 71 K CB 2.466 34.965 32.500 -0.001 0.000 1.161 71 K HN -0.077 8.173 8.250 -0.000 0.000 0.425 72 I N 2.516 123.084 120.570 -0.004 0.000 2.377 72 I HA 0.265 4.419 4.170 -0.027 0.000 0.293 72 I C -0.333 175.779 176.117 -0.008 0.000 0.987 72 I CA -0.518 60.776 61.300 -0.010 0.000 1.185 72 I CB 1.704 39.683 38.000 -0.035 0.000 1.341 72 I HN 0.520 8.730 8.210 -0.000 0.000 0.455 73 E N 4.901 125.110 120.200 0.015 0.000 2.317 73 E HA 0.546 4.879 4.350 -0.027 0.000 0.270 73 E C -1.295 175.303 176.600 -0.004 0.000 0.885 73 E CA -0.844 55.563 56.400 0.012 0.000 0.760 73 E CB 3.198 32.909 29.700 0.018 0.000 1.227 73 E HN 0.396 8.756 8.360 -0.000 0.000 0.434 74 V N -0.712 119.137 119.914 -0.109 0.000 2.513 74 V HA 0.590 4.694 4.120 -0.027 0.000 0.299 74 V C -0.497 175.492 176.094 -0.175 0.000 1.035 74 V CA -0.629 61.503 62.300 -0.281 0.000 0.889 74 V CB 1.690 33.091 31.823 -0.703 0.000 0.988 74 V HN 0.793 8.983 8.190 -0.000 0.000 0.440 75 E N 3.633 123.790 120.200 -0.071 0.000 2.235 75 E HA 0.468 4.801 4.350 -0.027 0.000 0.252 75 E C -1.482 175.163 176.600 0.076 0.000 0.886 75 E CA -0.660 55.797 56.400 0.095 0.000 0.767 75 E CB 1.117 31.067 29.700 0.416 0.000 1.205 75 E HN 0.693 9.053 8.360 -0.000 0.000 0.421 76 F N 2.121 122.139 119.950 0.113 0.000 2.410 76 F HA 0.140 4.651 4.527 -0.027 0.000 0.334 76 F C 1.357 177.243 175.800 0.143 0.000 1.134 76 F CA 0.096 58.148 58.000 0.087 0.000 1.227 76 F CB 0.539 39.574 39.000 0.059 0.000 1.194 76 F HN 0.477 8.777 8.300 -0.000 0.000 0.571 77 D N 0.469 121.037 120.400 0.279 0.000 2.453 77 D HA 0.138 4.762 4.640 -0.027 0.000 0.282 77 D C 0.603 177.001 176.300 0.164 0.000 1.222 77 D CA -0.201 53.932 54.000 0.222 0.000 1.079 77 D CB 0.927 41.805 40.800 0.131 0.000 1.128 77 D HN 0.428 8.798 8.370 -0.000 0.000 0.568 78 K N -0.823 119.636 120.400 0.098 0.000 2.417 78 K HA 0.362 4.666 4.320 -0.027 0.000 0.196 78 K C 0.769 177.384 176.600 0.025 0.000 1.023 78 K CA -0.503 55.821 56.287 0.062 0.000 1.122 78 K CB 0.421 32.947 32.500 0.043 0.000 0.850 78 K HN 0.211 8.461 8.250 -0.000 0.000 0.521 79 G N 0.616 109.426 108.800 0.017 0.000 2.940 79 G HA2 0.171 4.115 3.960 -0.027 0.000 0.164 79 G HA3 0.171 4.115 3.960 -0.027 0.000 0.164 79 G C -0.844 174.048 174.900 -0.014 0.000 1.326 79 G CA -0.790 44.301 45.100 -0.014 0.000 1.020 79 G HN 0.229 8.519 8.290 -0.000 0.000 0.586 80 Q N -0.063 119.722 119.800 -0.025 0.000 2.392 80 Q HA 0.210 4.534 4.340 -0.027 0.000 0.262 80 Q C 0.105 176.096 176.000 -0.015 0.000 1.003 80 Q CA 0.095 55.880 55.803 -0.031 0.000 0.888 80 Q CB 1.423 30.144 28.738 -0.030 0.000 1.260 80 Q HN 0.588 8.858 8.270 -0.000 0.000 0.435 81 R N 0.297 120.764 120.500 -0.055 0.000 2.334 81 R HA 0.114 4.438 4.340 -0.027 0.000 0.216 81 R C 0.149 176.461 176.300 0.019 0.000 0.905 81 R CA 0.686 56.769 56.100 -0.027 0.000 1.064 81 R CB 0.573 30.626 30.300 -0.413 0.000 1.046 81 R HN 0.868 9.138 8.270 -0.000 0.000 0.508 82 T N -1.281 113.257 114.554 -0.028 0.000 2.909 82 T HA 0.275 4.609 4.350 -0.027 0.000 0.299 82 T C -0.763 173.924 174.700 -0.021 0.000 1.073 82 T CA -1.206 60.870 62.100 -0.039 0.000 0.999 82 T CB 2.405 71.235 68.868 -0.063 0.000 1.098 82 T HN -0.009 8.231 8.240 -0.000 0.000 0.477 83 D N 1.013 121.411 120.400 -0.003 0.000 2.511 83 D HA 0.226 4.850 4.640 -0.027 0.000 0.276 83 D C 1.361 177.649 176.300 -0.019 0.000 1.220 83 D CA -0.985 53.025 54.000 0.017 0.000 1.077 83 D CB 0.737 41.585 40.800 0.080 0.000 1.126 83 D HN 0.757 9.127 8.370 -0.000 0.000 0.583 84 K N -0.932 119.423 120.400 -0.074 0.000 2.360 84 K HA -0.165 4.138 4.320 -0.027 0.000 0.201 84 K C 0.919 177.332 176.600 -0.311 0.000 1.046 84 K CA 1.012 57.169 56.287 -0.216 0.000 0.945 84 K CB -0.503 31.806 32.500 -0.317 0.000 0.750 84 K HN 0.382 8.632 8.250 -0.000 0.000 0.464 85 Y N 0.667 120.955 120.300 -0.021 0.000 2.466 85 Y HA 0.220 4.754 4.550 -0.026 0.000 0.272 85 Y C 1.489 177.369 175.900 -0.033 0.000 1.169 85 Y CA 0.374 58.460 58.100 -0.023 0.000 1.285 85 Y CB 0.736 39.184 38.460 -0.021 0.000 1.078 85 Y HN 0.388 8.668 8.280 -0.000 0.000 0.523 86 G N 0.659 109.488 108.800 0.049 0.000 2.157 86 G HA2 -0.283 3.661 3.960 -0.027 0.000 0.248 86 G HA3 -0.283 3.661 3.960 -0.027 0.000 0.248 86 G C 0.249 175.130 174.900 -0.032 0.000 0.979 86 G CA -0.440 44.662 45.100 0.003 0.000 0.650 86 G HN 0.314 8.604 8.290 -0.000 0.000 0.529 87 R N 0.628 121.120 120.500 -0.013 0.000 2.308 87 R HA 0.493 4.817 4.340 -0.027 0.000 0.305 87 R C 1.110 177.300 176.300 -0.183 0.000 1.053 87 R CA 0.073 56.116 56.100 -0.096 0.000 0.957 87 R CB 0.930 31.217 30.300 -0.022 0.000 1.022 87 R HN 0.286 8.556 8.270 -0.000 0.000 0.461 88 G N 2.941 111.459 108.800 -0.470 0.000 2.432 88 G HA2 0.192 4.136 3.960 -0.027 0.000 0.239 88 G HA3 0.192 4.136 3.960 -0.027 0.000 0.239 88 G C -0.257 174.558 174.900 -0.141 0.000 1.291 88 G CA -0.499 44.298 45.100 -0.505 0.000 0.863 88 G HN 0.398 8.688 8.290 -0.000 0.000 0.560 89 L N 1.898 123.166 121.223 0.075 0.000 2.294 89 L HA 0.657 4.981 4.340 -0.027 0.000 0.283 89 L C 0.405 177.293 176.870 0.029 0.000 1.015 89 L CA -0.407 54.464 54.840 0.051 0.000 0.831 89 L CB 1.222 43.296 42.059 0.025 0.000 1.217 89 L HN 0.712 8.942 8.230 -0.000 0.000 0.420 90 A N 2.504 125.282 122.820 -0.070 0.000 2.593 90 A HA 0.759 5.063 4.320 -0.027 0.000 0.290 90 A C -1.940 175.467 177.584 -0.296 0.000 1.126 90 A CA -0.494 51.383 52.037 -0.265 0.000 0.695 90 A CB 1.145 19.887 19.000 -0.432 0.000 1.290 90 A HN 0.411 8.561 8.150 -0.000 0.000 0.414 91 Y N 0.941 121.196 120.300 -0.075 0.000 2.341 91 Y HA 0.488 5.021 4.550 -0.028 0.000 0.340 91 Y C 0.245 175.999 175.900 -0.243 0.000 0.997 91 Y CA -0.695 57.337 58.100 -0.113 0.000 1.149 91 Y CB 0.973 39.445 38.460 0.021 0.000 1.171 91 Y HN 0.324 8.604 8.280 -0.000 0.000 0.494 92 I N 4.695 125.156 120.570 -0.181 0.000 2.353 92 I HA 0.188 4.342 4.170 -0.027 0.000 0.293 92 I C -0.716 175.203 176.117 -0.330 0.000 0.992 92 I CA -1.346 59.824 61.300 -0.216 0.000 1.268 92 I CB 0.502 38.391 38.000 -0.184 0.000 1.387 92 I HN 0.504 8.714 8.210 -0.000 0.000 0.478 93 Y N 3.774 124.036 120.300 -0.063 0.000 2.335 93 Y HA 0.596 5.130 4.550 -0.026 0.000 0.338 93 Y C 0.425 176.294 175.900 -0.052 0.000 0.977 93 Y CA -0.830 57.243 58.100 -0.045 0.000 1.114 93 Y CB 1.915 40.348 38.460 -0.045 0.000 1.182 93 Y HN 0.636 8.916 8.280 -0.000 0.000 0.463 94 A N 2.886 125.748 122.820 0.070 0.000 2.277 94 A HA 0.494 4.797 4.320 -0.027 0.000 0.318 94 A C -0.407 177.201 177.584 0.041 0.000 1.339 94 A CA -0.654 51.398 52.037 0.025 0.000 0.875 94 A CB -0.069 18.916 19.000 -0.024 0.000 1.158 94 A HN 0.894 9.044 8.150 -0.000 0.000 0.514 95 D N 2.002 122.424 120.400 0.038 0.000 2.689 95 D HA -0.205 4.418 4.640 -0.027 0.000 0.237 95 D C 1.234 177.560 176.300 0.044 0.000 1.148 95 D CA 2.511 56.526 54.000 0.025 0.000 0.656 95 D CB -1.209 39.595 40.800 0.007 0.000 1.050 95 D HN 1.834 10.204 8.370 -0.000 0.000 0.426 96 G N -0.672 108.176 108.800 0.080 0.000 2.205 96 G HA2 -0.375 3.569 3.960 -0.027 0.000 0.261 96 G HA3 -0.375 3.569 3.960 -0.027 0.000 0.261 96 G C 0.305 175.324 174.900 0.199 0.000 0.980 96 G CA 0.795 45.952 45.100 0.094 0.000 0.632 96 G HN 0.492 8.782 8.290 -0.000 0.000 0.533 97 K N 0.423 120.918 120.400 0.158 0.000 2.183 97 K HA 0.568 4.872 4.320 -0.027 0.000 0.274 97 K C 0.326 176.963 176.600 0.060 0.000 1.009 97 K CA -0.700 55.658 56.287 0.119 0.000 0.888 97 K CB 1.543 34.076 32.500 0.056 0.000 1.078 97 K HN 0.202 8.452 8.250 -0.000 0.000 0.459 98 M N 4.397 123.968 119.600 -0.048 0.000 2.194 98 M HA -0.015 4.449 4.480 -0.027 0.000 0.347 98 M C 0.734 176.941 176.300 -0.156 0.000 1.439 98 M CA -0.055 55.020 55.300 -0.376 0.000 1.131 98 M CB 0.871 33.199 32.600 -0.453 0.000 1.733 98 M HN 0.525 8.815 8.290 -0.000 0.000 0.467 99 V N 4.968 124.793 119.914 -0.148 0.000 2.407 99 V HA -0.301 3.803 4.120 -0.027 0.000 0.248 99 V C 1.616 177.720 176.094 0.017 0.000 1.055 99 V CA 2.158 64.448 62.300 -0.017 0.000 1.049 99 V CB -1.039 30.769 31.823 -0.025 0.000 0.662 99 V HN 0.826 9.016 8.190 -0.000 0.000 0.455 100 N N 0.326 119.007 118.700 -0.033 0.000 2.069 100 N HA -0.202 4.522 4.740 -0.027 0.000 0.191 100 N C 1.936 177.452 175.510 0.011 0.000 1.031 100 N CA 1.559 54.620 53.050 0.019 0.000 0.852 100 N CB -0.354 38.187 38.487 0.089 0.000 1.018 100 N HN 0.483 8.863 8.380 -0.000 0.000 0.423 101 E N 0.791 120.980 120.200 -0.018 0.000 2.107 101 E HA -0.028 4.306 4.350 -0.027 0.000 0.191 101 E C 1.800 178.387 176.600 -0.021 0.000 0.982 101 E CA 0.850 57.223 56.400 -0.045 0.000 0.809 101 E CB -0.141 29.533 29.700 -0.043 0.000 0.756 101 E HN 0.313 8.673 8.360 -0.000 0.000 0.459 102 A N 1.421 124.266 122.820 0.042 0.000 1.908 102 A HA -0.174 4.130 4.320 -0.027 0.000 0.218 102 A C 2.445 180.026 177.584 -0.005 0.000 1.181 102 A CA 1.427 53.537 52.037 0.121 0.000 0.627 102 A CB -0.768 18.409 19.000 0.295 0.000 0.818 102 A HN 0.303 8.453 8.150 -0.000 0.000 0.445 103 L N -0.810 120.393 121.223 -0.033 0.000 2.046 103 L HA -0.156 4.168 4.340 -0.027 0.000 0.208 103 L C 2.558 179.305 176.870 -0.205 0.000 1.077 103 L CA 1.085 55.778 54.840 -0.246 0.000 0.747 103 L CB -0.547 41.455 42.059 -0.095 0.000 0.896 103 L HN 0.249 8.479 8.230 -0.000 0.000 0.432 104 V N -0.170 119.688 119.914 -0.093 0.000 2.295 104 V HA -0.290 3.813 4.120 -0.027 0.000 0.246 104 V C 2.678 178.749 176.094 -0.039 0.000 1.049 104 V CA 1.861 64.136 62.300 -0.043 0.000 1.024 104 V CB -0.568 31.242 31.823 -0.022 0.000 0.648 104 V HN 0.408 8.598 8.190 -0.000 0.000 0.447 105 R N 0.404 120.863 120.500 -0.068 0.000 2.127 105 R HA -0.137 4.186 4.340 -0.027 0.000 0.238 105 R C 2.013 178.273 176.300 -0.067 0.000 1.134 105 R CA 1.442 57.509 56.100 -0.055 0.000 0.975 105 R CB -0.378 29.898 30.300 -0.039 0.000 0.865 105 R HN 0.460 8.730 8.270 -0.000 0.000 0.447 106 Q N -0.695 119.008 119.800 -0.161 0.000 2.365 106 Q HA 0.193 4.517 4.340 -0.027 0.000 0.203 106 Q C 0.571 176.456 176.000 -0.193 0.000 0.929 106 Q CA 0.743 56.418 55.803 -0.214 0.000 0.948 106 Q CB 0.600 29.055 28.738 -0.472 0.000 1.043 106 Q HN 0.573 8.843 8.270 -0.000 0.000 0.505 107 G N 1.360 110.097 108.800 -0.106 0.000 2.198 107 G HA2 -0.261 3.682 3.960 -0.027 0.000 0.260 107 G HA3 -0.261 3.682 3.960 -0.027 0.000 0.260 107 G C 0.507 175.181 174.900 -0.376 0.000 1.025 107 G CA 0.370 45.399 45.100 -0.119 0.000 0.769 107 G HN 0.425 8.715 8.290 -0.000 0.000 0.507 108 L N -0.642 120.379 121.223 -0.337 0.000 2.667 108 L HA 0.625 4.949 4.340 -0.027 0.000 0.232 108 L C 1.099 177.822 176.870 -0.246 0.000 1.138 108 L CA 0.609 55.244 54.840 -0.342 0.000 0.921 108 L CB 0.091 41.923 42.059 -0.379 0.000 1.180 108 L HN 0.645 8.875 8.230 -0.000 0.000 0.487 109 A N -0.306 122.384 122.820 -0.216 0.000 2.605 109 A HA 0.584 4.887 4.320 -0.027 0.000 0.294 109 A C -1.244 176.297 177.584 -0.073 0.000 1.062 109 A CA -0.694 51.263 52.037 -0.132 0.000 0.682 109 A CB 1.578 20.534 19.000 -0.073 0.000 1.278 109 A HN -0.047 8.103 8.150 -0.000 0.000 0.410 110 K N 0.574 120.953 120.400 -0.035 0.000 2.156 110 K HA 0.596 4.899 4.320 -0.027 0.000 0.250 110 K C -0.760 175.893 176.600 0.090 0.000 0.955 110 K CA -0.758 55.573 56.287 0.073 0.000 0.855 110 K CB 2.157 34.684 32.500 0.044 0.000 1.101 110 K HN 0.457 8.707 8.250 -0.000 0.000 0.434 111 V N 2.806 122.795 119.914 0.125 0.000 2.479 111 V HA 0.051 4.155 4.120 -0.027 0.000 0.281 111 V C 0.531 176.694 176.094 0.115 0.000 1.031 111 V CA -0.306 62.054 62.300 0.100 0.000 1.038 111 V CB 0.633 32.507 31.823 0.085 0.000 0.981 111 V HN 0.869 9.059 8.190 -0.000 0.000 0.478 112 A N 5.057 127.942 122.820 0.108 0.000 2.466 112 A HA 0.285 4.589 4.320 -0.027 0.000 0.238 112 A C -0.332 177.352 177.584 0.166 0.000 1.074 112 A CA -0.156 51.964 52.037 0.138 0.000 0.774 112 A CB -0.106 18.963 19.000 0.115 0.000 1.015 112 A HN 0.722 8.872 8.150 -0.000 0.000 0.498 113 Y N 1.167 121.511 120.300 0.073 0.000 2.605 113 Y HA 0.322 4.855 4.550 -0.028 0.000 0.336 113 Y C 0.467 176.430 175.900 0.105 0.000 1.111 113 Y CA 1.161 59.311 58.100 0.084 0.000 1.422 113 Y CB 0.548 39.053 38.460 0.075 0.000 1.193 113 Y HN 0.530 8.810 8.280 -0.000 0.000 0.526 114 V N 7.819 127.709 119.914 -0.040 0.000 2.823 114 V HA 0.438 4.542 4.120 -0.027 0.000 0.312 114 V C -1.033 175.096 176.094 0.058 0.000 1.072 114 V CA -0.339 61.986 62.300 0.041 0.000 0.937 114 V CB 1.814 33.650 31.823 0.022 0.000 1.013 114 V HN 0.813 9.003 8.190 -0.000 0.000 0.430 115 Y N 4.454 124.746 120.300 -0.012 0.000 2.855 115 Y HA 0.365 4.898 4.550 -0.028 0.000 0.251 115 Y C 0.586 176.492 175.900 0.011 0.000 1.152 115 Y CA 0.368 58.464 58.100 -0.008 0.000 1.201 115 Y CB -0.628 37.846 38.460 0.023 0.000 1.392 115 Y HN 0.690 8.970 8.280 -0.000 0.000 0.470 116 N N 4.343 122.436 118.700 -1.013 0.000 2.267 116 N HA 0.051 4.774 4.740 -0.027 0.000 0.226 116 N C -1.634 173.651 175.510 -0.375 0.000 1.314 116 N CA -0.284 52.222 53.050 -0.907 0.000 0.887 116 N CB -0.164 37.995 38.487 -0.546 0.000 1.120 116 N HN 0.177 8.557 8.380 -0.000 0.000 0.440 117 P HA -0.183 4.237 4.420 -0.000 0.000 0.222 117 P C -0.591 176.670 177.300 -0.066 0.000 1.142 117 P CA 1.139 64.166 63.100 -0.122 0.000 0.788 117 P CB -0.065 31.581 31.700 -0.089 0.000 0.767 118 N N 1.661 120.320 118.700 -0.068 0.000 3.050 118 N HA 0.030 4.753 4.740 -0.027 0.000 0.289 118 N C 0.630 176.148 175.510 0.014 0.000 1.209 118 N CA 0.176 53.214 53.050 -0.019 0.000 1.154 118 N CB -1.059 37.402 38.487 -0.042 0.000 1.444 118 N HN 0.534 8.914 8.380 -0.000 0.000 0.529 119 N N -1.982 116.740 118.700 0.036 0.000 2.217 119 N HA 0.021 4.745 4.740 -0.027 0.000 0.239 119 N C 0.301 175.845 175.510 0.057 0.000 1.330 119 N CA -0.295 52.791 53.050 0.060 0.000 0.838 119 N CB 0.216 38.709 38.487 0.011 0.000 1.287 119 N HN -0.175 8.205 8.380 -0.000 0.000 0.498 120 T N 0.445 115.012 114.554 0.022 0.000 2.653 120 T HA -0.184 4.149 4.350 -0.027 0.000 0.268 120 T C 0.741 175.326 174.700 -0.191 0.000 1.035 120 T CA 1.377 63.394 62.100 -0.139 0.000 1.154 120 T CB -0.360 68.345 68.868 -0.271 0.000 0.862 120 T HN 0.464 8.704 8.240 -0.000 0.000 0.441 121 H N 0.546 119.638 119.070 0.037 0.000 2.537 121 H HA 0.314 4.853 4.556 -0.027 0.000 0.295 121 H C 1.819 177.197 175.328 0.083 0.000 1.054 121 H CA -0.197 55.838 56.048 -0.023 0.000 1.156 121 H CB -0.106 29.497 29.762 -0.264 0.000 1.468 121 H HN 0.545 8.825 8.280 -0.000 0.000 0.551 122 E N 0.838 121.137 120.200 0.166 0.000 2.077 122 E HA -0.166 4.167 4.350 -0.027 0.000 0.193 122 E C 1.310 177.968 176.600 0.096 0.000 0.989 122 E CA 0.769 57.244 56.400 0.125 0.000 0.800 122 E CB 0.518 30.263 29.700 0.076 0.000 0.746 122 E HN 0.283 8.643 8.360 -0.000 0.000 0.452 123 Q N -0.168 119.689 119.800 0.095 0.000 2.050 123 Q HA -0.190 4.134 4.340 -0.027 0.000 0.202 123 Q C 2.089 178.148 176.000 0.099 0.000 0.980 123 Q CA 1.694 57.542 55.803 0.077 0.000 0.840 123 Q CB -0.788 27.991 28.738 0.067 0.000 0.898 123 Q HN 0.479 8.749 8.270 -0.000 0.000 0.424 124 H N 0.816 119.908 119.070 0.036 0.000 2.352 124 H HA -0.061 4.479 4.556 -0.026 0.000 0.299 124 H C 1.942 177.276 175.328 0.009 0.000 1.097 124 H CA 1.644 57.700 56.048 0.014 0.000 1.311 124 H CB -0.263 29.499 29.762 0.000 0.000 1.377 124 H HN 0.118 8.398 8.280 -0.000 0.000 0.504 125 L N -0.298 120.876 121.223 -0.081 0.000 2.093 125 L HA -0.097 4.226 4.340 -0.027 0.000 0.208 125 L C 2.706 179.527 176.870 -0.082 0.000 1.085 125 L CA 1.197 55.959 54.840 -0.130 0.000 0.755 125 L CB -0.394 41.670 42.059 0.007 0.000 0.904 125 L HN 0.281 8.511 8.230 -0.000 0.000 0.435 126 R N 0.430 120.912 120.500 -0.030 0.000 2.115 126 R HA -0.133 4.191 4.340 -0.027 0.000 0.230 126 R C 2.233 178.499 176.300 -0.058 0.000 1.111 126 R CA 0.994 57.078 56.100 -0.026 0.000 0.976 126 R CB -0.153 30.142 30.300 -0.008 0.000 0.870 126 R HN 0.406 8.676 8.270 -0.000 0.000 0.445 127 K N 0.059 120.419 120.400 -0.067 0.000 2.057 127 K HA -0.020 4.283 4.320 -0.027 0.000 0.206 127 K C 2.181 178.719 176.600 -0.102 0.000 1.050 127 K CA 1.407 57.652 56.287 -0.070 0.000 0.935 127 K CB 0.023 32.503 32.500 -0.033 0.000 0.715 127 K HN -0.004 8.246 8.250 -0.000 0.000 0.439 128 S N 1.092 116.701 115.700 -0.152 0.000 2.402 128 S HA -0.159 4.295 4.470 -0.027 0.000 0.229 128 S C 1.883 176.429 174.600 -0.089 0.000 1.021 128 S CA 1.069 59.187 58.200 -0.138 0.000 0.974 128 S CB -0.068 63.012 63.200 -0.200 0.000 0.800 128 S HN 0.358 8.668 8.310 -0.000 0.000 0.484 129 E N 1.292 121.449 120.200 -0.071 0.000 2.107 129 E HA -0.079 4.255 4.350 -0.027 0.000 0.191 129 E C 2.114 178.594 176.600 -0.200 0.000 0.982 129 E CA 0.860 57.240 56.400 -0.034 0.000 0.809 129 E CB -0.201 29.519 29.700 0.034 0.000 0.756 129 E HN 0.470 8.831 8.360 -0.000 0.000 0.459 130 A N 0.807 123.514 122.820 -0.188 0.000 1.930 130 A HA -0.227 4.077 4.320 -0.027 0.000 0.217 130 A C 2.112 179.562 177.584 -0.223 0.000 1.175 130 A CA 1.663 53.558 52.037 -0.236 0.000 0.627 130 A CB -0.526 18.382 19.000 -0.153 0.000 0.815 130 A HN 0.275 8.425 8.150 -0.000 0.000 0.443 131 Q N -0.036 119.673 119.800 -0.152 0.000 2.046 131 Q HA -0.009 4.315 4.340 -0.027 0.000 0.200 131 Q C 2.094 178.018 176.000 -0.127 0.000 0.975 131 Q CA 2.233 57.966 55.803 -0.116 0.000 0.836 131 Q CB -0.672 28.020 28.738 -0.076 0.000 0.896 131 Q HN 0.528 8.798 8.270 -0.000 0.000 0.428 132 A N 0.523 123.274 122.820 -0.115 0.000 1.908 132 A HA -0.239 4.064 4.320 -0.027 0.000 0.218 132 A C 2.098 179.580 177.584 -0.171 0.000 1.181 132 A CA 1.870 53.879 52.037 -0.048 0.000 0.627 132 A CB -0.618 18.441 19.000 0.098 0.000 0.818 132 A HN 0.405 8.555 8.150 -0.000 0.000 0.445 133 K N -0.372 119.663 120.400 -0.608 0.000 2.026 133 K HA -0.187 4.117 4.320 -0.027 0.000 0.208 133 K C 2.204 178.588 176.600 -0.359 0.000 1.048 133 K CA 1.833 57.554 56.287 -0.943 0.000 0.929 133 K CB -0.170 31.608 32.500 -1.203 0.000 0.713 133 K HN 0.441 8.691 8.250 -0.000 0.000 0.439 134 K N 0.997 121.236 120.400 -0.269 0.000 2.063 134 K HA -0.168 4.135 4.320 -0.027 0.000 0.208 134 K C 1.316 177.865 176.600 -0.085 0.000 1.048 134 K CA 1.824 58.021 56.287 -0.150 0.000 0.928 134 K CB 0.110 32.534 32.500 -0.126 0.000 0.713 134 K HN 0.200 8.450 8.250 -0.000 0.000 0.442 135 E N 0.345 120.504 120.200 -0.068 0.000 2.502 135 E HA -0.024 4.310 4.350 -0.027 0.000 0.194 135 E C -0.541 176.063 176.600 0.007 0.000 1.062 135 E CA 0.112 56.498 56.400 -0.024 0.000 0.867 135 E CB 0.216 29.906 29.700 -0.016 0.000 0.888 135 E HN 0.183 8.543 8.360 -0.000 0.000 0.510 136 K N 0.744 121.155 120.400 0.019 0.000 3.150 136 K HA -0.189 4.115 4.320 -0.027 0.000 0.267 136 K C -0.684 175.978 176.600 0.103 0.000 1.028 136 K CA 0.150 56.489 56.287 0.086 0.000 0.753 136 K CB -1.542 30.992 32.500 0.056 0.000 1.288 136 K HN 0.222 8.472 8.250 -0.000 0.000 0.473 137 L N 1.084 122.387 121.223 0.133 0.000 2.326 137 L HA 0.149 4.472 4.340 -0.027 0.000 0.278 137 L C 1.605 178.437 176.870 -0.063 0.000 1.092 137 L CA -0.382 54.489 54.840 0.051 0.000 0.810 137 L CB 0.731 42.812 42.059 0.037 0.000 1.153 137 L HN 0.362 8.592 8.230 -0.000 0.000 0.439 138 N N 2.234 120.824 118.700 -0.184 0.000 1.973 138 N HA -0.391 4.333 4.740 -0.027 0.000 0.147 138 N C 1.317 176.306 175.510 -0.869 0.000 0.310 138 N CA 2.638 55.349 53.050 -0.566 0.000 1.408 138 N CB -0.677 37.351 38.487 -0.766 0.000 1.306 138 N HN 0.602 8.982 8.380 -0.000 0.000 0.413 139 I N 0.022 119.942 120.570 -1.082 0.000 2.248 139 I HA -0.231 3.923 4.170 -0.027 0.000 0.248 139 I C 1.741 177.495 176.117 -0.606 0.000 1.107 139 I CA 1.700 62.444 61.300 -0.926 0.000 1.373 139 I CB -0.339 37.022 38.000 -1.065 0.000 1.055 139 I HN 0.401 8.611 8.210 -0.000 0.000 0.418 140 W N 0.745 121.937 121.300 -0.180 0.000 3.290 140 W HA 0.093 4.739 4.660 -0.024 0.000 0.287 140 W C 1.285 177.770 176.519 -0.057 0.000 1.288 140 W CA -0.424 56.865 57.345 -0.093 0.000 1.725 140 W CB -0.371 29.035 29.460 -0.089 0.000 1.103 140 W HN -0.001 8.179 8.180 -0.000 0.000 0.670 141 S N 1.221 116.984 115.700 0.105 0.000 2.507 141 S HA 0.515 4.969 4.470 -0.027 0.000 0.299 141 S C -0.035 174.624 174.600 0.097 0.000 1.214 141 S CA 0.515 58.773 58.200 0.097 0.000 1.137 141 S CB 0.150 63.403 63.200 0.087 0.000 1.009 141 S HN 0.355 8.665 8.310 -0.000 0.000 0.512 142 E N 0.000 120.253 120.200 0.088 0.000 2.725 142 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 142 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 142 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 142 E HN 0.000 8.360 8.360 -0.000 0.000 0.440