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 3a1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 4.327 4.320 0.012 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.912 122.123 120.200 0.018 0.000 2.415 2 E HA -0.083 4.281 4.350 0.022 0.000 0.263 2 E C -1.017 175.600 176.600 0.029 0.000 0.995 2 E CA 0.091 56.505 56.400 0.023 0.000 0.915 2 E CB 0.741 30.454 29.700 0.022 0.000 0.951 2 E HN 0.045 8.414 8.360 0.016 0.000 0.449 3 T N 2.147 116.721 114.554 0.033 0.000 2.828 3 T HA -0.000 4.369 4.350 0.032 0.000 0.290 3 T C 0.511 175.243 174.700 0.052 0.000 1.019 3 T CA -0.509 61.613 62.100 0.037 0.000 1.031 3 T CB 1.115 70.003 68.868 0.034 0.000 1.001 3 T HN -0.266 7.993 8.240 0.032 0.000 0.531 4 A N 2.194 125.046 122.820 0.053 0.000 1.933 4 A HA -0.284 4.089 4.320 0.087 0.000 0.218 4 A C 1.896 179.544 177.584 0.107 0.000 1.175 4 A CA 3.094 55.176 52.037 0.076 0.000 0.628 4 A CB -0.877 18.158 19.000 0.058 0.000 0.814 4 A HN 0.463 8.638 8.150 0.042 0.000 0.444 5 A N -1.736 121.128 122.820 0.074 0.000 1.930 5 A HA -0.067 4.459 4.320 0.079 -0.158 0.217 5 A C 2.253 179.921 177.584 0.141 0.000 1.175 5 A CA 2.676 54.763 52.037 0.083 0.000 0.627 5 A CB -0.604 18.413 19.000 0.029 0.000 0.815 5 A HN 0.199 8.369 8.150 0.049 0.010 0.443 6 A N -1.734 121.145 122.820 0.099 0.000 1.930 6 A HA -0.308 4.067 4.320 0.092 0.000 0.217 6 A C 1.569 179.209 177.584 0.093 0.000 1.175 6 A CA 2.745 54.834 52.037 0.087 0.000 0.627 6 A CB -0.706 18.326 19.000 0.054 0.000 0.815 6 A HN -0.411 7.698 8.150 0.076 0.086 0.443 7 K N -0.285 120.174 120.400 0.098 0.000 2.097 7 K HA -0.250 4.254 4.320 0.031 -0.166 0.205 7 K C 1.911 178.569 176.600 0.096 0.000 1.050 7 K CA 2.771 59.102 56.287 0.074 0.000 0.938 7 K CB -0.102 32.443 32.500 0.076 0.000 0.718 7 K HN -0.263 8.046 8.250 0.098 0.000 0.442 8 F N 0.718 120.703 119.950 0.058 0.000 2.171 8 F HA -0.295 4.361 4.527 0.215 0.000 0.300 8 F C 1.573 177.428 175.800 0.092 0.000 1.090 8 F CA 3.602 61.680 58.000 0.130 0.000 1.293 8 F CB 0.190 39.268 39.000 0.130 0.000 1.013 8 F HN -0.339 8.049 8.300 0.318 0.103 0.486 9 E N -1.108 119.202 120.200 0.184 0.000 2.072 9 E HA -0.525 3.872 4.350 0.078 0.000 0.191 9 E C 2.170 178.748 176.600 -0.036 0.000 0.985 9 E CA 3.332 59.780 56.400 0.079 0.000 0.801 9 E CB -0.328 29.444 29.700 0.121 0.000 0.750 9 E HN -0.536 7.900 8.360 0.266 0.084 0.452 10 R N -0.868 119.610 120.500 -0.036 0.000 2.092 10 R HA -0.281 4.044 4.340 -0.025 0.000 0.231 10 R C 2.148 178.369 176.300 -0.132 0.000 1.119 10 R CA 2.948 59.015 56.100 -0.055 0.000 0.970 10 R CB -0.050 30.228 30.300 -0.038 0.000 0.864 10 R HN -0.336 7.936 8.270 0.003 0.000 0.440 11 Q N -5.753 113.861 119.800 -0.310 0.000 2.302 11 Q HA -0.060 4.009 4.340 -0.452 0.000 0.202 11 Q C 0.813 176.179 176.000 -1.055 0.000 0.936 11 Q CA 2.122 57.538 55.803 -0.645 0.000 0.886 11 Q CB 1.504 29.736 28.738 -0.844 0.000 0.986 11 Q HN -0.206 7.901 8.270 -0.271 0.000 0.487 12 H N -6.800 111.935 119.070 -0.560 0.000 3.233 12 H HA 0.455 4.653 4.556 -0.865 -0.161 0.263 12 H C -1.253 173.856 175.328 -0.365 0.000 1.168 12 H CA -1.193 54.436 56.048 -0.698 0.000 1.159 12 H CB 2.345 31.474 29.762 -1.054 0.000 1.593 12 H HN -0.344 7.610 8.280 -0.543 0.000 0.580 13 M N -0.282 119.275 119.600 -0.071 0.000 2.311 13 M HA 0.365 4.965 4.480 0.001 -0.120 0.325 13 M C -1.493 174.839 176.300 0.053 0.000 1.061 13 M CA -1.812 53.495 55.300 0.012 0.000 0.957 13 M CB 0.740 33.359 32.600 0.032 0.000 1.646 13 M HN -0.588 7.639 8.290 -0.104 0.000 0.434 14 D N 3.037 123.435 120.400 -0.003 0.000 2.517 14 D HA 0.335 4.969 4.640 -0.010 0.000 0.263 14 D C -0.122 176.194 176.300 0.026 0.000 1.233 14 D CA -0.442 53.541 54.000 -0.028 0.000 0.849 14 D CB 1.743 42.476 40.800 -0.111 0.000 1.261 14 D HN 0.529 8.877 8.370 -0.036 0.000 0.516 15 S N 1.590 117.318 115.700 0.047 0.000 2.561 15 S HA -0.001 4.522 4.470 0.087 0.000 0.225 15 S C 0.869 175.513 174.600 0.072 0.000 0.977 15 S CA 1.351 59.592 58.200 0.069 0.000 0.926 15 S CB -0.078 63.155 63.200 0.055 0.000 0.769 15 S HN 0.130 8.462 8.310 0.035 0.000 0.533 16 S N -1.169 114.571 115.700 0.067 0.000 2.527 16 S HA 0.013 4.509 4.470 0.043 0.000 0.222 16 S C 0.367 175.011 174.600 0.074 0.000 0.985 16 S CA 0.939 59.172 58.200 0.055 0.000 0.921 16 S CB 0.669 63.888 63.200 0.031 0.000 0.772 16 S HN -0.423 8.003 8.310 0.058 -0.081 0.529 17 T N -0.735 113.900 114.554 0.135 0.000 2.906 17 T HA 0.187 4.567 4.350 0.049 0.000 0.295 17 T C -0.848 173.914 174.700 0.103 0.000 1.061 17 T CA -1.217 60.951 62.100 0.113 0.000 1.000 17 T CB 3.176 72.132 68.868 0.147 0.000 1.103 17 T HN -0.663 7.644 8.240 0.187 0.045 0.486 18 S N 1.228 116.891 115.700 -0.063 0.000 2.501 18 S HA 0.002 4.458 4.470 -0.024 0.000 0.220 18 S C -0.708 173.633 174.600 -0.431 0.000 0.997 18 S CA 1.277 59.400 58.200 -0.129 0.000 0.919 18 S CB 0.297 63.445 63.200 -0.087 0.000 0.778 18 S HN 0.285 8.557 8.310 -0.063 0.000 0.523 19 A N -3.666 118.746 122.820 -0.680 0.000 2.567 19 A HA 0.007 3.447 4.320 -1.579 -0.067 0.291 19 A C -2.255 174.902 177.584 -0.711 0.000 1.048 19 A CA -0.603 50.883 52.037 -0.919 0.000 0.661 19 A CB 1.826 20.565 19.000 -0.435 0.000 1.288 19 A HN -0.822 7.024 8.150 -0.448 0.035 0.424 20 A N -1.257 121.143 122.820 -0.700 0.000 2.492 20 A HA -0.054 3.787 4.320 -0.799 0.000 0.254 20 A C 0.091 177.515 177.584 -0.267 0.000 1.091 20 A CA 0.455 52.110 52.037 -0.638 0.000 0.768 20 A CB 0.353 18.959 19.000 -0.657 0.000 1.028 20 A HN 0.010 8.110 8.150 -0.664 -0.349 0.498 21 S N 0.683 116.312 115.700 -0.119 0.000 2.535 21 S HA -0.010 4.409 4.470 -0.085 0.000 0.214 21 S C -0.017 174.574 174.600 -0.016 0.000 0.980 21 S CA 0.272 58.438 58.200 -0.057 0.000 0.907 21 S CB 0.051 63.236 63.200 -0.026 0.000 0.790 21 S HN 0.563 8.841 8.310 -0.054 0.000 0.510 22 S N -0.702 115.009 115.700 0.017 0.000 2.643 22 S HA 0.189 4.667 4.470 0.013 0.000 0.270 22 S C 0.580 175.216 174.600 0.060 0.000 1.166 22 S CA -0.695 57.525 58.200 0.032 0.000 0.815 22 S CB 1.633 64.856 63.200 0.038 0.000 1.139 22 S HN -0.440 7.889 8.310 0.032 0.000 0.472 23 S N -1.406 114.325 115.700 0.051 0.000 2.515 23 S HA -0.151 4.360 4.470 0.069 0.000 0.231 23 S C 0.736 175.390 174.600 0.089 0.000 0.987 23 S CA 2.014 60.253 58.200 0.065 0.000 0.936 23 S CB -0.405 62.823 63.200 0.046 0.000 0.766 23 S HN 0.344 8.676 8.310 0.037 0.000 0.528 24 N N 0.126 118.875 118.700 0.082 0.000 2.336 24 N HA 0.055 4.837 4.740 0.071 0.000 0.189 24 N C 0.305 175.858 175.510 0.072 0.000 1.113 24 N CA 0.245 53.337 53.050 0.069 0.000 0.858 24 N CB 0.512 39.020 38.487 0.035 0.000 0.970 24 N HN -0.684 7.696 8.380 0.069 0.041 0.471 25 Y N 3.154 123.443 120.300 -0.019 0.000 2.114 25 Y HA -0.464 4.042 4.550 -0.074 0.000 0.282 25 Y C 1.226 177.076 175.900 -0.083 0.000 1.165 25 Y CA 5.046 63.113 58.100 -0.056 0.000 1.148 25 Y CB -0.005 38.428 38.460 -0.045 0.000 0.972 25 Y HN -0.615 7.741 8.280 0.225 0.058 0.504 26 c N -2.729 115.937 118.600 0.110 0.000 2.446 26 c HA -0.316 4.181 4.570 -0.122 0.000 0.277 26 c C 2.074 176.106 174.090 -0.095 0.000 1.275 26 c CA 3.480 59.803 56.329 -0.008 0.000 1.727 26 c CB -1.876 40.718 42.510 0.140 0.000 2.010 26 c HN -0.281 8.111 8.230 0.271 0.000 0.486 27 N N -0.772 117.951 118.700 0.038 0.000 2.149 27 N HA -0.319 4.553 4.740 0.220 0.000 0.188 27 N C 2.233 177.718 175.510 -0.041 0.000 1.019 27 N CA 3.218 56.317 53.050 0.081 0.000 0.857 27 N CB -0.669 37.873 38.487 0.091 0.000 0.997 27 N HN 0.130 8.563 8.380 0.088 0.000 0.426 28 Q N 0.326 120.049 119.800 -0.129 0.000 2.096 28 Q HA -0.172 4.099 4.340 -0.114 0.000 0.197 28 Q C 2.284 178.122 176.000 -0.270 0.000 0.964 28 Q CA 3.168 58.865 55.803 -0.177 0.000 0.838 28 Q CB 0.283 28.909 28.738 -0.186 0.000 0.906 28 Q HN -0.379 7.811 8.270 -0.128 0.004 0.444 29 M N 0.008 119.330 119.600 -0.463 0.000 2.200 29 M HA -0.194 3.990 4.480 -0.494 0.000 0.265 29 M C 2.539 178.679 176.300 -0.266 0.000 1.066 29 M CA 2.143 57.102 55.300 -0.568 0.000 1.127 29 M CB -0.480 31.384 32.600 -1.228 0.000 1.379 29 M HN 0.076 8.045 8.290 -0.535 0.000 0.420 30 M N -2.249 117.234 119.600 -0.196 0.000 2.213 30 M HA -0.378 4.082 4.480 -0.032 0.000 0.263 30 M C 1.654 177.915 176.300 -0.065 0.000 1.062 30 M CA 2.174 57.396 55.300 -0.130 0.000 1.105 30 M CB -1.491 30.880 32.600 -0.383 0.000 1.385 30 M HN 0.266 8.400 8.290 -0.260 0.000 0.417 31 K N 0.215 120.576 120.400 -0.065 0.000 2.067 31 K HA -0.080 4.237 4.320 -0.005 0.000 0.203 31 K C 3.226 179.794 176.600 -0.053 0.000 1.048 31 K CA 3.323 59.588 56.287 -0.036 0.000 0.954 31 K CB -0.125 32.356 32.500 -0.032 0.000 0.737 31 K HN -0.579 7.599 8.250 -0.095 0.015 0.444 32 S N -0.180 115.465 115.700 -0.091 0.000 2.382 32 S HA -0.161 4.267 4.470 -0.071 0.000 0.228 32 S C 1.724 176.282 174.600 -0.070 0.000 1.027 32 S CA 2.595 60.741 58.200 -0.091 0.000 0.991 32 S CB -0.396 62.721 63.200 -0.137 0.000 0.823 32 S HN 0.013 8.248 8.310 -0.124 0.000 0.469 33 R N -1.891 118.571 120.500 -0.064 0.000 2.320 33 R HA 0.129 4.446 4.340 -0.038 0.000 0.211 33 R C -0.592 175.691 176.300 -0.028 0.000 0.931 33 R CA -1.324 54.755 56.100 -0.034 0.000 1.071 33 R CB -0.495 29.813 30.300 0.013 0.000 1.025 33 R HN -0.463 7.744 8.270 -0.078 0.016 0.495 34 N N -3.697 114.989 118.700 -0.023 0.000 2.758 34 N HA -0.307 4.434 4.740 0.000 0.000 0.248 34 N C -0.022 175.486 175.510 -0.003 0.000 1.076 34 N CA 1.248 54.293 53.050 -0.008 0.000 0.696 34 N CB -2.208 36.276 38.487 -0.006 0.000 0.979 34 N HN -0.243 7.913 8.380 -0.030 0.206 0.550 35 L N -5.205 116.013 121.223 -0.008 0.000 2.607 35 L HA 0.133 4.462 4.340 -0.018 0.000 0.228 35 L C -0.083 176.817 176.870 0.050 0.000 1.123 35 L CA 0.784 55.618 54.840 -0.011 0.000 0.890 35 L CB -0.341 41.679 42.059 -0.066 0.000 1.103 35 L HN -0.163 8.059 8.230 -0.013 0.000 0.468 36 T N -8.250 106.353 114.554 0.082 0.000 3.182 36 T HA 0.267 4.976 4.350 0.195 -0.242 0.277 36 T C -0.180 174.638 174.700 0.197 0.000 1.013 36 T CA -2.136 60.060 62.100 0.160 0.000 0.900 36 T CB 0.474 69.440 68.868 0.164 0.000 1.098 36 T HN -0.666 7.551 8.240 0.053 0.055 0.543 37 K N 1.273 121.755 120.400 0.137 0.000 2.002 37 K HA -0.273 4.122 4.320 0.124 0.000 0.209 37 K C 0.181 176.918 176.600 0.228 0.000 1.048 37 K CA 3.129 59.501 56.287 0.142 0.000 0.930 37 K CB -0.004 32.540 32.500 0.074 0.000 0.714 37 K HN -0.408 7.833 8.250 0.093 0.065 0.438 38 D N -6.020 114.465 120.400 0.142 0.000 2.324 38 D HA -0.057 4.613 4.640 0.050 0.000 0.212 38 D C -0.419 175.776 176.300 -0.174 0.000 0.984 38 D CA 1.390 55.407 54.000 0.028 0.000 0.885 38 D CB 0.872 41.664 40.800 -0.014 0.000 0.996 38 D HN 0.253 8.687 8.370 0.108 0.000 0.505 39 R N -5.080 115.402 120.500 -0.029 0.000 2.728 39 R HA 0.144 4.210 4.340 -0.457 0.000 0.274 39 R C -2.510 173.885 176.300 0.158 0.000 1.030 39 R CA -0.974 55.060 56.100 -0.110 0.000 0.876 39 R CB 1.773 31.992 30.300 -0.135 0.000 1.259 39 R HN -0.836 7.488 8.270 0.091 0.000 0.468 40 c N 1.071 119.781 118.600 0.183 0.000 2.383 40 c HA 0.142 4.877 4.570 0.275 0.000 0.350 40 c C 0.695 174.886 174.090 0.168 0.000 1.173 40 c CA -0.522 55.932 56.329 0.209 0.000 1.645 40 c CB -2.690 39.901 42.510 0.134 0.000 2.221 40 c HN 0.430 8.735 8.230 0.125 0.000 0.528 41 K N 7.112 127.631 120.400 0.198 0.000 2.472 41 K HA -0.018 4.361 4.320 0.098 0.000 0.280 41 K C -0.767 175.972 176.600 0.231 0.000 1.028 41 K CA -0.947 55.430 56.287 0.150 0.000 1.045 41 K CB 0.869 33.420 32.500 0.085 0.000 0.902 41 K HN -0.197 8.178 8.250 0.208 0.000 0.478 42 P HA -0.161 4.487 4.420 0.127 -0.151 0.217 42 P C -1.262 176.158 177.300 0.200 0.000 1.150 42 P CA 1.837 65.026 63.100 0.148 0.000 0.832 42 P CB 0.640 32.389 31.700 0.082 0.000 0.787 43 V N -4.286 115.715 119.914 0.145 0.000 3.012 43 V HA 0.683 5.105 4.120 0.155 -0.209 0.307 43 V C -2.210 173.893 176.094 0.015 0.000 1.166 43 V CA -2.514 59.849 62.300 0.106 0.000 0.974 43 V CB 4.199 36.074 31.823 0.086 0.000 1.040 43 V HN -0.749 7.510 8.190 0.114 0.000 0.428 44 N N 4.841 123.500 118.700 -0.068 0.000 2.710 44 N HA 0.240 4.888 4.740 -0.152 0.000 0.257 44 N C -2.800 172.524 175.510 -0.310 0.000 1.327 44 N CA -0.409 52.507 53.050 -0.224 0.000 0.861 44 N CB 3.452 41.707 38.487 -0.387 0.000 1.532 44 N HN 0.406 8.766 8.380 -0.033 0.000 0.499 45 T N 3.232 117.487 114.554 -0.499 0.000 2.886 45 T HA 0.736 5.099 4.350 -0.303 -0.195 0.292 45 T C -1.623 172.668 174.700 -0.681 0.000 1.012 45 T CA -0.585 61.178 62.100 -0.562 0.000 0.982 45 T CB 1.809 70.157 68.868 -0.867 0.000 1.018 45 T HN -0.074 7.898 8.240 -0.447 0.000 0.451 46 F N 5.007 124.805 119.950 -0.253 0.000 2.443 46 F HA 0.167 4.675 4.527 -0.265 -0.140 0.335 46 F C -1.484 174.123 175.800 -0.321 0.000 1.104 46 F CA -0.622 57.219 58.000 -0.264 0.000 1.013 46 F CB 3.003 41.902 39.000 -0.168 0.000 1.136 46 F HN 0.722 9.021 8.300 -0.002 0.000 0.470 47 V N 1.820 121.665 119.914 -0.115 0.000 2.398 47 V HA 0.212 4.439 4.120 -0.023 -0.121 0.286 47 V C -0.822 175.188 176.094 -0.140 0.000 1.026 47 V CA -1.016 61.242 62.300 -0.070 0.000 0.868 47 V CB 1.684 33.538 31.823 0.053 0.000 0.982 47 V HN 0.796 8.837 8.190 -0.072 0.106 0.443 48 H N 7.972 127.080 119.070 0.063 0.000 2.652 48 H HA 0.423 5.246 4.556 0.052 -0.236 0.233 48 H C -0.974 174.377 175.328 0.038 0.000 1.762 48 H CA -1.503 54.569 56.048 0.040 0.000 1.285 48 H CB -1.364 28.396 29.762 -0.002 0.000 1.668 48 H HN 0.470 8.831 8.280 0.134 0.000 0.550 49 E N -0.950 119.321 120.200 0.119 0.000 2.458 49 E HA 0.261 4.665 4.350 0.090 0.000 0.278 49 E C -1.458 175.190 176.600 0.080 0.000 1.004 49 E CA -1.892 54.564 56.400 0.094 0.000 0.823 49 E CB 4.313 34.066 29.700 0.089 0.000 1.396 49 E HN -0.814 7.552 8.360 0.089 0.047 0.463 50 S N -1.249 114.491 115.700 0.067 0.000 2.576 50 S HA 0.037 4.542 4.470 0.058 0.000 0.276 50 S C 1.448 176.089 174.600 0.068 0.000 1.339 50 S CA -0.242 57.994 58.200 0.059 0.000 1.039 50 S CB 1.101 64.329 63.200 0.047 0.000 0.902 50 S HN 0.426 8.773 8.310 0.062 0.000 0.516 51 L N 3.533 124.797 121.223 0.068 0.000 2.079 51 L HA -0.257 4.151 4.340 0.112 0.000 0.210 51 L C 1.629 178.536 176.870 0.062 0.000 1.081 51 L CA 3.279 58.169 54.840 0.082 0.000 0.752 51 L CB -0.636 41.468 42.059 0.077 0.000 0.896 51 L HN 0.524 8.791 8.230 0.061 0.000 0.433 52 A N -2.574 120.273 122.820 0.044 0.000 1.908 52 A HA -0.253 4.236 4.320 0.021 -0.157 0.218 52 A C 2.376 179.975 177.584 0.024 0.000 1.181 52 A CA 2.981 55.035 52.037 0.028 0.000 0.627 52 A CB -1.071 17.945 19.000 0.025 0.000 0.818 52 A HN 0.157 8.326 8.150 0.044 0.008 0.445 53 D N -1.833 118.588 120.400 0.036 0.000 2.178 53 D HA -0.184 4.471 4.640 0.025 0.000 0.202 53 D C 1.882 178.201 176.300 0.030 0.000 0.974 53 D CA 2.997 57.017 54.000 0.034 0.000 0.841 53 D CB -0.229 40.597 40.800 0.044 0.000 0.953 53 D HN -0.548 7.761 8.370 0.043 0.087 0.478 54 V N -0.746 119.200 119.914 0.052 0.000 2.488 54 V HA -0.359 3.796 4.120 0.058 0.000 0.246 54 V C 2.307 178.396 176.094 -0.009 0.000 1.046 54 V CA 3.337 65.676 62.300 0.064 0.000 1.053 54 V CB 0.249 32.171 31.823 0.166 0.000 0.679 54 V HN -0.749 7.370 8.190 0.065 0.110 0.458 55 Q N -0.200 119.589 119.800 -0.020 0.000 2.170 55 Q HA -0.302 3.951 4.340 -0.146 0.000 0.203 55 Q C 2.255 178.192 176.000 -0.106 0.000 0.976 55 Q CA 3.112 58.865 55.803 -0.084 0.000 0.858 55 Q CB -0.145 28.563 28.738 -0.049 0.000 0.907 55 Q HN 0.155 8.434 8.270 0.016 0.000 0.433 56 A N -1.300 121.481 122.820 -0.067 0.000 2.121 56 A HA -0.173 4.104 4.320 -0.072 0.000 0.218 56 A C 1.495 179.004 177.584 -0.124 0.000 1.154 56 A CA 2.421 54.415 52.037 -0.072 0.000 0.679 56 A CB -0.715 18.269 19.000 -0.027 0.000 0.795 56 A HN -0.317 7.792 8.150 -0.035 0.020 0.458 57 V N -0.974 118.858 119.914 -0.138 0.000 2.720 57 V HA -0.383 3.774 4.120 -0.187 -0.149 0.256 57 V C 1.155 177.074 176.094 -0.292 0.000 1.082 57 V CA 3.367 65.561 62.300 -0.177 0.000 1.101 57 V CB -0.621 31.131 31.823 -0.118 0.000 0.693 57 V HN -0.447 7.517 8.190 -0.106 0.163 0.479 58 c N -1.736 116.632 118.600 -0.387 0.000 2.466 58 c HA -0.110 3.810 4.570 -1.082 0.000 0.283 58 c C 0.809 174.438 174.090 -0.768 0.000 1.472 58 c CA 1.999 57.890 56.329 -0.730 0.000 1.765 58 c CB -2.323 39.855 42.510 -0.554 0.000 1.724 58 c HN -0.477 7.546 8.230 -0.294 0.030 0.560 59 S N -0.856 114.614 115.700 -0.384 0.000 2.664 59 S HA 0.196 4.548 4.470 -0.196 0.000 0.245 59 S C -0.655 173.874 174.600 -0.118 0.000 1.019 59 S CA 0.194 58.274 58.200 -0.199 0.000 0.996 59 S CB -0.108 63.041 63.200 -0.086 0.000 0.878 59 S HN -0.102 7.843 8.310 -0.298 0.186 0.493 60 Q N 1.343 121.027 119.800 -0.194 0.000 3.078 60 Q HA 0.074 4.248 4.340 -0.275 0.000 0.209 60 Q C -0.809 175.138 176.000 -0.088 0.000 1.169 60 Q CA -1.103 54.483 55.803 -0.362 0.000 0.335 60 Q CB 1.864 30.116 28.738 -0.811 0.000 5.772 60 Q HN -0.270 7.683 8.270 -0.269 0.155 0.311 61 K N 1.356 121.635 120.400 -0.201 0.000 2.316 61 K HA -0.076 4.329 4.320 0.142 0.000 0.289 61 K C -0.908 175.718 176.600 0.043 0.000 1.070 61 K CA -0.345 55.973 56.287 0.052 0.000 0.928 61 K CB 0.512 33.060 32.500 0.080 0.000 1.039 61 K HN -0.515 7.469 8.250 -0.444 0.000 0.480 62 N N 7.225 125.914 118.700 -0.018 0.000 2.470 62 N HA 0.094 4.502 4.740 -0.840 -0.173 0.268 62 N C -0.782 174.585 175.510 -0.239 0.000 1.136 62 N CA 0.564 53.400 53.050 -0.356 0.000 0.961 62 N CB 0.761 39.079 38.487 -0.280 0.000 1.067 62 N HN 0.289 8.708 8.380 0.064 0.000 0.468 63 V N 1.773 121.512 119.914 -0.293 0.000 3.114 63 V HA 0.373 4.413 4.120 -0.132 0.000 0.308 63 V C -2.221 173.769 176.094 -0.175 0.000 1.168 63 V CA -2.798 59.398 62.300 -0.174 0.000 1.015 63 V CB 3.852 35.602 31.823 -0.123 0.000 1.050 63 V HN 0.378 8.190 8.190 -0.442 0.113 0.433 64 A N -0.149 122.603 122.820 -0.114 0.000 2.401 64 A HA 0.213 4.616 4.320 -0.101 -0.144 0.259 64 A C 0.179 177.720 177.584 -0.072 0.000 1.103 64 A CA -0.319 51.664 52.037 -0.089 0.000 0.789 64 A CB 0.190 19.153 19.000 -0.061 0.000 1.035 64 A HN -0.081 8.013 8.150 -0.094 0.000 0.491 65 c N 3.047 121.614 118.600 -0.056 0.000 2.633 65 c HA -0.154 4.485 4.570 -0.035 -0.090 0.345 65 c C 2.401 176.483 174.090 -0.013 0.000 1.384 65 c CA 1.114 57.428 56.329 -0.025 0.000 2.418 65 c CB 0.856 43.371 42.510 0.009 0.000 2.425 65 c HN 0.211 8.406 8.230 -0.058 0.000 0.705 66 K N 1.867 122.272 120.400 0.009 0.000 2.103 66 K HA -0.275 4.045 4.320 0.000 0.000 0.207 66 K C 0.897 177.501 176.600 0.006 0.000 1.048 66 K CA 2.894 59.188 56.287 0.011 0.000 0.930 66 K CB -0.027 32.493 32.500 0.032 0.000 0.716 66 K HN 0.157 8.837 8.250 0.027 -0.414 0.444 67 N N -3.985 114.718 118.700 0.005 0.000 2.398 67 N HA -0.063 4.675 4.740 -0.003 0.000 0.188 67 N C 0.250 175.751 175.510 -0.014 0.000 1.122 67 N CA -0.173 52.873 53.050 -0.007 0.000 0.866 67 N CB -0.074 38.403 38.487 -0.017 0.000 0.970 67 N HN -0.401 7.982 8.380 0.015 0.006 0.462 68 G N -0.169 108.621 108.800 -0.017 0.000 2.254 68 G HA2 -0.401 3.545 3.960 -0.023 0.000 0.225 68 G HA3 -0.401 3.547 3.960 -0.019 0.000 0.225 68 G C -0.345 174.538 174.900 -0.027 0.000 1.003 68 G CA -0.184 44.903 45.100 -0.022 0.000 0.622 68 G HN -0.226 7.868 8.290 -0.016 0.187 0.507 69 Q N 0.336 120.120 119.800 -0.028 0.000 2.428 69 Q HA -0.095 4.230 4.340 -0.024 0.000 0.276 69 Q C -0.002 175.972 176.000 -0.042 0.000 1.059 69 Q CA 0.833 56.619 55.803 -0.029 0.000 0.923 69 Q CB 0.540 29.263 28.738 -0.026 0.000 1.283 69 Q HN -0.379 8.084 8.270 -0.026 -0.209 0.447 70 T N -5.042 109.486 114.554 -0.043 0.000 3.215 70 T HA 0.226 4.517 4.350 -0.099 0.000 0.271 70 T C -1.053 173.587 174.700 -0.099 0.000 1.012 70 T CA -0.384 61.670 62.100 -0.076 0.000 0.899 70 T CB -0.025 68.808 68.868 -0.059 0.000 1.089 70 T HN 0.336 8.560 8.240 -0.027 0.000 0.552 71 N N -0.765 117.903 118.700 -0.053 0.000 2.380 71 N HA 0.058 4.813 4.740 0.025 0.000 0.255 71 N C -2.463 173.025 175.510 -0.036 0.000 1.158 71 N CA -0.983 52.078 53.050 0.018 0.000 0.878 71 N CB -1.129 37.437 38.487 0.132 0.000 1.138 71 N HN -0.233 8.065 8.380 -0.032 0.063 0.509 72 c N -1.810 116.650 118.600 -0.234 0.000 2.454 72 c HA 0.943 5.700 4.570 -0.002 -0.188 0.336 72 c C -1.087 172.720 174.090 -0.470 0.000 1.189 72 c CA -0.429 55.790 56.329 -0.184 0.000 1.877 72 c CB 2.715 45.158 42.510 -0.110 0.000 2.348 72 c HN -0.698 7.280 8.230 -0.282 0.083 0.508 73 Y N -1.260 118.974 120.300 -0.110 0.000 2.492 73 Y HA 0.615 5.321 4.550 -0.093 -0.212 0.346 73 Y C -1.824 173.988 175.900 -0.148 0.000 0.997 73 Y CA -1.497 56.532 58.100 -0.119 0.000 1.025 73 Y CB 4.405 42.789 38.460 -0.127 0.000 1.263 73 Y HN 0.996 9.323 8.280 0.078 0.000 0.454 74 Q N 2.194 121.989 119.800 -0.007 0.000 2.282 74 Q HA 0.836 5.368 4.340 -0.053 -0.224 0.260 74 Q C -0.510 175.451 176.000 -0.066 0.000 0.964 74 Q CA -2.627 53.150 55.803 -0.043 0.000 0.880 74 Q CB 4.244 32.951 28.738 -0.052 0.000 1.286 74 Q HN 0.812 8.973 8.270 -0.007 0.105 0.445 75 S N 5.483 121.177 115.700 -0.010 0.000 2.549 75 S HA 0.238 4.861 4.470 -0.142 -0.238 0.279 75 S C 0.593 175.290 174.600 0.161 0.000 1.321 75 S CA -0.016 58.182 58.200 -0.003 0.000 1.054 75 S CB 0.324 63.556 63.200 0.053 0.000 0.899 75 S HN 0.129 8.451 8.310 0.019 0.000 0.497 76 Y N 4.215 124.603 120.300 0.147 0.000 2.224 76 Y HA -0.218 4.416 4.550 0.140 0.000 0.289 76 Y C 1.106 177.142 175.900 0.226 0.000 1.146 76 Y CA 1.715 59.907 58.100 0.155 0.000 1.182 76 Y CB 0.082 38.595 38.460 0.090 0.000 0.983 76 Y HN 0.264 8.805 8.280 -0.131 -0.340 0.524 77 S N -2.493 113.373 115.700 0.276 0.000 2.681 77 S HA 0.422 4.947 4.470 0.091 0.000 0.299 77 S C -0.679 173.813 174.600 -0.181 0.000 1.113 77 S CA -0.891 57.352 58.200 0.073 0.000 1.013 77 S CB 2.274 65.513 63.200 0.064 0.000 1.076 77 S HN -0.299 8.151 8.310 0.233 0.000 0.534 78 T N -1.242 113.098 114.554 -0.355 0.000 2.868 78 T HA -0.151 3.990 4.350 -0.533 -0.110 0.292 78 T C -0.799 173.825 174.700 -0.125 0.000 1.028 78 T CA 0.141 62.011 62.100 -0.382 0.000 1.059 78 T CB 0.787 69.461 68.868 -0.323 0.000 0.991 78 T HN 0.098 8.191 8.240 -0.244 0.000 0.531 79 M N 1.094 120.658 119.600 -0.060 0.000 2.619 79 M HA 0.214 4.804 4.480 0.013 -0.103 0.297 79 M C -1.711 174.614 176.300 0.042 0.000 1.229 79 M CA -0.877 54.432 55.300 0.016 0.000 0.860 79 M CB 5.140 37.775 32.600 0.058 0.000 1.741 79 M HN 0.429 8.560 8.290 -0.073 0.116 0.462 80 S N 1.858 117.599 115.700 0.068 0.000 2.481 80 S HA 0.439 5.069 4.470 0.046 -0.132 0.276 80 S C -0.428 174.287 174.600 0.191 0.000 1.247 80 S CA -0.232 58.021 58.200 0.088 0.000 1.053 80 S CB -0.139 63.097 63.200 0.059 0.000 0.925 80 S HN -0.038 8.630 8.310 0.071 -0.315 0.491 81 I N 1.012 121.683 120.570 0.169 0.000 3.074 81 I HA 1.161 5.605 4.170 0.200 -0.154 0.310 81 I C -1.785 174.426 176.117 0.156 0.000 1.153 81 I CA -2.042 59.362 61.300 0.174 0.000 0.993 81 I CB 4.659 42.721 38.000 0.104 0.000 1.237 81 I HN 0.783 9.055 8.210 0.103 0.000 0.443 82 T N 3.759 118.395 114.554 0.137 0.000 2.881 82 T HA 0.584 5.164 4.350 0.068 -0.190 0.291 82 T C -1.686 173.082 174.700 0.113 0.000 0.990 82 T CA -0.551 61.621 62.100 0.119 0.000 0.976 82 T CB 2.323 71.263 68.868 0.120 0.000 0.970 82 T HN 0.523 8.820 8.240 0.095 0.000 0.438 83 D N 7.546 127.994 120.400 0.081 0.000 2.198 83 D HA 0.487 5.259 4.640 0.011 -0.125 0.245 83 D C -1.222 175.142 176.300 0.107 0.000 1.079 83 D CA 0.390 54.427 54.000 0.061 0.000 0.854 83 D CB 2.490 43.323 40.800 0.055 0.000 1.148 83 D HN 0.610 9.022 8.370 0.071 0.000 0.456 84 c N 3.999 122.657 118.600 0.095 0.000 2.322 84 c HA 0.818 5.710 4.570 0.184 -0.212 0.324 84 c C -1.106 173.101 174.090 0.194 0.000 1.284 84 c CA -2.002 54.409 56.329 0.137 0.000 1.606 84 c CB 1.213 43.733 42.510 0.015 0.000 2.251 84 c HN 0.682 8.933 8.230 0.034 0.000 0.502 85 R N 2.983 123.652 120.500 0.282 0.000 2.532 85 R HA 0.588 5.233 4.340 0.248 -0.157 0.297 85 R C -1.388 175.048 176.300 0.226 0.000 0.984 85 R CA -1.503 54.743 56.100 0.243 0.000 0.884 85 R CB 4.619 34.998 30.300 0.132 0.000 1.182 85 R HN 0.248 8.686 8.270 0.280 0.000 0.442 86 E N 8.453 128.723 120.200 0.115 0.000 2.465 86 E HA -0.108 4.101 4.350 -0.602 -0.221 0.260 86 E C 0.099 176.634 176.600 -0.109 0.000 0.980 86 E CA 1.308 57.582 56.400 -0.210 0.000 0.927 86 E CB 0.856 30.440 29.700 -0.192 0.000 0.934 86 E HN -0.051 8.408 8.360 0.164 0.000 0.459 87 T N 2.125 116.591 114.554 -0.147 0.000 2.849 87 T HA 0.157 4.488 4.350 -0.032 0.000 0.276 87 T C 1.648 176.308 174.700 -0.067 0.000 0.971 87 T CA -1.143 60.916 62.100 -0.068 0.000 0.949 87 T CB 1.624 70.463 68.868 -0.049 0.000 1.093 87 T HN 0.202 8.291 8.240 -0.251 0.000 0.545 88 G N -1.141 107.637 108.800 -0.037 0.000 2.484 88 G HA2 -0.139 3.804 3.960 -0.029 0.000 0.218 88 G HA3 -0.139 3.810 3.960 -0.018 0.000 0.218 88 G C 0.321 175.201 174.900 -0.033 0.000 1.130 88 G CA 1.019 46.101 45.100 -0.029 0.000 0.784 88 G HN 0.417 8.692 8.290 -0.025 0.000 0.543 89 S N -0.575 115.101 115.700 -0.039 0.000 2.575 89 S HA 0.108 4.562 4.470 -0.026 0.000 0.215 89 S C -0.477 174.093 174.600 -0.051 0.000 0.966 89 S CA -0.033 58.146 58.200 -0.036 0.000 0.911 89 S CB -0.007 63.176 63.200 -0.028 0.000 0.780 89 S HN -0.322 7.928 8.310 -0.041 0.034 0.514 90 S N 2.500 118.152 115.700 -0.080 0.000 2.510 90 S HA -0.155 4.252 4.470 -0.105 0.000 0.279 90 S C -0.784 173.785 174.600 -0.051 0.000 1.284 90 S CA 0.986 59.123 58.200 -0.105 0.000 1.059 90 S CB 0.302 63.383 63.200 -0.199 0.000 0.901 90 S HN -0.732 7.354 8.310 -0.085 0.173 0.491 91 K N 8.196 128.580 120.400 -0.028 0.000 2.619 91 K HA 0.214 4.556 4.320 0.036 0.000 0.251 91 K C -1.807 174.819 176.600 0.043 0.000 0.987 91 K CA -0.426 55.871 56.287 0.018 0.000 0.844 91 K CB 2.946 35.450 32.500 0.008 0.000 1.237 91 K HN -0.077 8.148 8.250 -0.042 0.000 0.447 92 Y N 7.899 128.185 120.300 -0.023 0.000 2.805 92 Y HA -0.159 4.387 4.550 -0.005 0.000 0.337 92 Y C -1.108 174.789 175.900 -0.006 0.000 1.252 92 Y CA -0.028 58.066 58.100 -0.009 0.000 1.515 92 Y CB 0.478 38.936 38.460 -0.003 0.000 1.305 92 Y HN 0.445 8.848 8.280 0.205 0.000 0.600 93 P HA 0.040 3.215 4.420 -2.075 0.000 0.249 93 P C -1.581 175.475 177.300 -0.406 0.000 1.229 93 P CA 0.498 62.967 63.100 -1.053 0.000 0.788 93 P CB 1.024 32.189 31.700 -0.892 0.000 1.072 94 N N 1.253 119.829 118.700 -0.207 0.000 3.188 94 N HA 0.118 4.798 4.740 -0.099 0.000 0.279 94 N C -1.526 173.945 175.510 -0.064 0.000 1.213 94 N CA -0.976 52.011 53.050 -0.105 0.000 1.138 94 N CB -0.931 37.511 38.487 -0.076 0.000 1.417 94 N HN -0.232 7.961 8.380 -0.178 0.080 0.526 95 c N 0.877 119.456 118.600 -0.034 0.000 2.637 95 c HA 0.128 4.641 4.570 -0.095 0.000 0.418 95 c C 0.160 174.200 174.090 -0.083 0.000 1.319 95 c CA -0.409 55.893 56.329 -0.045 0.000 1.949 95 c CB -1.464 41.111 42.510 0.108 0.000 2.639 95 c HN -0.478 7.693 8.230 -0.033 0.039 0.594 96 A N 4.560 127.201 122.820 -0.298 0.000 2.386 96 A HA 0.532 5.012 4.320 -0.005 -0.162 0.311 96 A C -2.161 175.129 177.584 -0.491 0.000 1.068 96 A CA -1.480 50.432 52.037 -0.208 0.000 0.743 96 A CB 3.296 22.231 19.000 -0.110 0.000 1.258 96 A HN 0.136 8.031 8.150 -0.424 0.000 0.429 97 Y N -0.574 119.745 120.300 0.032 0.000 2.581 97 Y HA 0.291 5.021 4.550 0.043 -0.154 0.345 97 Y C -0.940 174.990 175.900 0.050 0.000 1.036 97 Y CA -0.838 57.289 58.100 0.045 0.000 1.042 97 Y CB 5.299 43.795 38.460 0.061 0.000 1.289 97 Y HN 0.462 9.137 8.280 0.177 -0.288 0.471 98 K N 1.508 122.036 120.400 0.213 0.000 2.185 98 K HA 0.354 4.746 4.320 0.120 0.000 0.269 98 K C -0.804 175.894 176.600 0.163 0.000 0.987 98 K CA -1.507 54.866 56.287 0.144 0.000 0.865 98 K CB 2.372 34.930 32.500 0.096 0.000 1.090 98 K HN 0.675 8.959 8.250 0.242 0.111 0.450 99 T N 9.579 124.215 114.554 0.138 0.000 2.767 99 T HA 0.363 4.952 4.350 0.165 -0.139 0.288 99 T C -0.753 173.995 174.700 0.081 0.000 0.963 99 T CA 0.104 62.285 62.100 0.134 0.000 1.019 99 T CB 1.062 70.018 68.868 0.147 0.000 0.923 99 T HN 0.331 8.642 8.240 0.118 0.000 0.468 100 T N 9.486 124.084 114.554 0.072 0.000 2.840 100 T HA 0.248 4.617 4.350 0.031 0.000 0.287 100 T C -2.322 172.392 174.700 0.023 0.000 0.991 100 T CA -0.422 61.704 62.100 0.043 0.000 0.964 100 T CB 1.895 70.794 68.868 0.051 0.000 0.954 100 T HN 0.615 8.912 8.240 0.094 0.000 0.438 101 Q N 8.316 128.111 119.800 -0.008 0.000 2.256 101 Q HA 0.521 5.002 4.340 -0.024 -0.155 0.257 101 Q C -1.538 174.456 176.000 -0.011 0.000 0.936 101 Q CA -1.236 54.547 55.803 -0.033 0.000 0.903 101 Q CB 1.729 30.414 28.738 -0.089 0.000 1.263 101 Q HN 0.507 8.771 8.270 -0.010 0.000 0.440 102 A N 5.588 128.410 122.820 0.004 0.000 2.581 102 A HA 0.278 4.599 4.320 0.002 0.000 0.290 102 A C -3.141 174.455 177.584 0.019 0.000 1.119 102 A CA -0.405 51.640 52.037 0.014 0.000 0.670 102 A CB 3.597 22.616 19.000 0.032 0.000 1.280 102 A HN 0.689 8.846 8.150 0.012 0.000 0.425 103 N N -0.082 118.626 118.700 0.014 0.000 2.524 103 N HA 0.883 5.864 4.740 0.013 -0.233 0.261 103 N C -1.005 174.506 175.510 0.002 0.000 0.998 103 N CA -0.637 52.415 53.050 0.003 0.000 0.915 103 N CB 2.064 40.542 38.487 -0.016 0.000 1.187 103 N HN 0.218 8.605 8.380 0.013 0.000 0.507 104 K N 0.944 121.352 120.400 0.012 0.000 2.466 104 K HA 0.371 4.710 4.320 0.032 0.000 0.260 104 K C -1.589 175.011 176.600 -0.000 0.000 1.011 104 K CA -2.328 53.979 56.287 0.034 0.000 0.871 104 K CB 4.543 37.104 32.500 0.100 0.000 1.404 104 K HN 0.342 8.608 8.250 0.027 0.000 0.450 105 H N -0.270 118.830 119.070 0.051 0.000 2.629 105 H HA 0.273 4.856 4.556 0.045 0.000 0.357 105 H C 0.635 175.974 175.328 0.018 0.000 1.121 105 H CA 1.463 57.533 56.048 0.037 0.000 1.406 105 H CB 1.033 30.811 29.762 0.026 0.000 1.456 105 H HN 0.313 8.757 8.280 0.272 0.000 0.579 106 I N -4.277 116.353 120.570 0.100 0.000 2.648 106 I HA 0.789 5.052 4.170 -0.065 -0.132 0.304 106 I C -1.830 174.192 176.117 -0.158 0.000 1.009 106 I CA -1.888 59.384 61.300 -0.046 0.000 1.114 106 I CB 3.489 41.501 38.000 0.021 0.000 1.293 106 I HN 0.347 8.621 8.210 0.107 0.000 0.449 107 I N 1.873 122.218 120.570 -0.374 0.000 2.447 107 I HA 0.878 5.195 4.170 -0.184 -0.257 0.287 107 I C -0.932 174.910 176.117 -0.458 0.000 1.023 107 I CA -1.620 59.495 61.300 -0.308 0.000 1.083 107 I CB 1.933 39.792 38.000 -0.235 0.000 1.245 107 I HN 0.325 8.155 8.210 -0.633 0.000 0.434 108 V N 0.903 120.653 119.914 -0.273 0.000 3.001 108 V HA 0.956 4.976 4.120 -0.374 -0.124 0.314 108 V C -2.196 173.835 176.094 -0.106 0.000 1.099 108 V CA -3.808 58.337 62.300 -0.258 0.000 0.989 108 V CB 4.424 36.102 31.823 -0.242 0.000 1.040 108 V HN 0.662 8.757 8.190 -0.159 0.000 0.434 109 A N 0.044 122.831 122.820 -0.055 0.000 2.306 109 A HA 0.718 5.250 4.320 0.042 -0.187 0.314 109 A C -1.211 176.304 177.584 -0.116 0.000 1.164 109 A CA -2.187 49.861 52.037 0.019 0.000 0.822 109 A CB 2.018 21.107 19.000 0.149 0.000 1.130 109 A HN 0.229 8.335 8.150 -0.073 0.000 0.496 110 c N 2.009 120.511 118.600 -0.164 0.000 2.561 110 c HA 0.830 5.298 4.570 -0.471 -0.180 0.319 110 c C -0.597 173.218 174.090 -0.458 0.000 1.198 110 c CA -1.328 54.693 56.329 -0.515 0.000 1.665 110 c CB 2.495 44.387 42.510 -1.030 0.000 2.258 110 c HN 0.467 8.686 8.230 -0.018 0.000 0.493 111 E N -0.038 119.921 120.200 -0.402 0.000 2.430 111 E HA 0.298 4.751 4.350 0.173 0.000 0.279 111 E C -1.401 175.226 176.600 0.046 0.000 1.003 111 E CA -1.158 55.217 56.400 -0.042 0.000 0.801 111 E CB 4.354 34.053 29.700 -0.003 0.000 1.313 111 E HN 0.580 8.669 8.360 -0.452 0.000 0.459 112 G N -0.488 108.416 108.800 0.173 0.000 2.728 112 G HA2 -0.372 3.646 3.960 0.097 0.000 0.294 112 G HA3 -0.372 3.632 3.960 0.074 0.000 0.294 112 G C -2.458 172.546 174.900 0.173 0.000 1.342 112 G CA -0.258 44.920 45.100 0.131 0.000 0.866 112 G HN 0.090 8.504 8.290 0.207 0.000 0.534 113 N N -1.197 117.558 118.700 0.091 0.000 2.581 113 N HA 0.323 5.181 4.740 0.088 -0.065 0.279 113 N C -2.052 173.483 175.510 0.042 0.000 1.124 113 N CA -1.998 51.091 53.050 0.066 0.000 0.833 113 N CB 0.690 39.198 38.487 0.035 0.000 1.338 113 N HN -0.135 8.284 8.380 0.064 0.000 0.533 114 P HA -0.059 4.395 4.420 0.056 0.000 0.267 114 P C -2.228 175.129 177.300 0.094 0.000 1.200 114 P CA -0.114 63.019 63.100 0.053 0.000 0.772 114 P CB 0.712 32.427 31.700 0.026 0.000 0.855 115 Y N 4.105 124.369 120.300 -0.061 0.000 2.584 115 Y HA -0.197 4.587 4.550 -0.066 -0.273 0.351 115 Y C -0.815 175.015 175.900 -0.116 0.000 1.030 115 Y CA -0.187 57.863 58.100 -0.083 0.000 1.332 115 Y CB -0.569 37.832 38.460 -0.099 0.000 1.148 115 Y HN 0.079 8.465 8.280 0.176 0.000 0.528 116 V N 1.927 121.681 119.914 -0.266 0.000 3.102 116 V HA 0.634 4.578 4.120 -0.294 0.000 0.312 116 V C -2.788 173.050 176.094 -0.427 0.000 1.135 116 V CA -5.043 57.077 62.300 -0.299 0.000 1.022 116 V CB 1.906 33.630 31.823 -0.164 0.000 1.056 116 V HN 0.140 8.186 8.190 -0.239 0.000 0.436 117 P HA 0.274 4.532 4.420 -0.597 -0.196 0.271 117 P C -0.181 176.681 177.300 -0.730 0.000 1.220 117 P CA 0.111 62.744 63.100 -0.778 0.000 0.768 117 P CB 0.006 30.938 31.700 -1.280 0.000 0.848 118 V N -7.087 112.587 119.914 -0.400 0.000 3.382 118 V HA 0.318 4.451 4.120 0.023 0.000 0.296 118 V C -1.108 175.127 176.094 0.236 0.000 1.529 118 V CA -1.296 60.977 62.300 -0.045 0.000 1.048 118 V CB 2.118 33.934 31.823 -0.011 0.000 0.878 118 V HN 0.403 8.391 8.190 -0.336 0.000 0.442 119 H N -0.587 118.541 119.070 0.097 0.000 3.123 119 H HA 0.217 4.993 4.556 0.367 0.000 0.346 119 H C -2.743 172.715 175.328 0.216 0.000 1.138 119 H CA -0.115 56.069 56.048 0.226 0.000 1.273 119 H CB 3.149 32.964 29.762 0.089 0.000 1.926 119 H HN -0.918 7.332 8.280 -0.049 0.000 0.524 120 F N 7.008 126.641 119.950 -0.528 0.000 2.371 120 F HA 0.114 4.436 4.527 -0.342 0.000 0.363 120 F C -1.459 173.802 175.800 -0.897 0.000 1.122 120 F CA -0.428 57.199 58.000 -0.621 0.000 1.129 120 F CB 1.149 39.589 39.000 -0.932 0.000 1.173 120 F HN 0.633 8.891 8.300 -0.070 0.000 0.489 121 D N 7.601 127.454 120.400 -0.912 0.000 2.197 121 D HA 0.003 4.445 4.640 -0.330 0.000 0.212 121 D C -0.455 175.692 176.300 -0.254 0.000 0.963 121 D CA 1.284 55.010 54.000 -0.456 0.000 0.864 121 D CB 2.804 43.477 40.800 -0.212 0.000 1.009 121 D HN 0.298 8.111 8.370 -0.928 0.000 0.479 122 A N -4.106 118.436 122.820 -0.463 0.000 2.490 122 A HA 0.174 4.531 4.320 0.062 0.000 0.292 122 A C -3.043 174.430 177.584 -0.186 0.000 1.047 122 A CA 0.014 51.955 52.037 -0.160 0.000 0.632 122 A CB 1.910 20.870 19.000 -0.067 0.000 1.323 122 A HN -0.608 7.032 8.150 -0.850 0.000 0.448 123 S N -1.104 114.633 115.700 0.061 0.000 2.502 123 S HA 0.926 5.622 4.470 0.064 -0.188 0.304 123 S C -0.916 173.733 174.600 0.081 0.000 1.097 123 S CA -1.755 56.511 58.200 0.109 0.000 1.045 123 S CB 2.463 65.796 63.200 0.221 0.000 1.019 123 S HN -0.018 8.355 8.310 0.105 0.000 0.481 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.160 4.120 0.066 0.000 0.244 124 V CA 0.000 62.348 62.300 0.080 0.000 1.235 124 V CB 0.000 31.836 31.823 0.021 0.000 1.184 124 V HN 0.000 8.262 8.190 0.119 0.000 0.556