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 1um1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYVF TVELERGPSG LGMGLIDGMH THLGAPGLYI QTLLPGSPAA DATA SEQUENCE ADGRLSLGDR ILEVNGSSLL GLGYLRAVDL IRHGGKKMRF LVAKSDVETA DATA SEQUENCE KKIHSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.591 115.109 115.700 0.001 0.000 3.770 2 S HA 0.086 4.555 4.470 -0.002 0.000 0.238 2 S C -0.368 174.231 174.600 -0.000 0.000 1.143 2 S CA -0.215 57.985 58.200 -0.001 0.000 0.869 2 S CB 0.720 63.920 63.200 -0.000 0.000 1.057 2 S HN 0.108 8.419 8.310 0.002 0.000 0.507 3 S N -0.285 115.416 115.700 0.001 0.000 3.547 3 S HA -0.109 4.363 4.470 0.003 0.000 0.832 3 S C -1.512 173.088 174.600 0.000 0.000 1.254 3 S CA 0.422 58.623 58.200 0.001 0.000 0.991 3 S CB 0.393 63.593 63.200 0.001 0.000 0.544 3 S HN -0.377 7.934 8.310 0.002 0.000 0.369 4 G N 1.960 110.760 108.800 0.000 0.000 2.489 4 G HA2 0.547 4.507 3.960 -0.000 0.000 0.305 4 G HA3 0.547 4.508 3.960 0.002 0.000 0.305 4 G C -2.064 172.835 174.900 -0.000 0.000 1.311 4 G CA -0.003 45.097 45.100 0.000 0.000 0.813 4 G HN 0.640 8.931 8.290 0.001 0.000 0.480 5 S N -0.971 114.730 115.700 0.002 0.000 3.282 5 S HA -0.219 4.254 4.470 0.005 0.000 0.856 5 S C -0.961 173.636 174.600 -0.006 0.000 1.110 5 S CA -0.299 57.903 58.200 0.002 0.000 1.106 5 S CB 0.418 63.622 63.200 0.006 0.000 0.770 5 S HN 0.058 8.370 8.310 0.003 0.000 0.262 6 S N 2.156 117.853 115.700 -0.004 0.000 2.617 6 S HA 0.110 4.565 4.470 -0.025 0.000 0.259 6 S C 0.330 174.911 174.600 -0.032 0.000 1.301 6 S CA 0.237 58.427 58.200 -0.018 0.000 0.984 6 S CB 0.862 64.059 63.200 -0.005 0.000 0.954 6 S HN -0.092 8.220 8.310 0.003 0.000 0.572 7 G N 0.900 109.654 108.800 -0.077 0.000 3.364 7 G HA2 0.173 4.116 3.960 -0.029 0.000 0.191 7 G HA3 0.173 3.948 3.960 -0.309 0.000 0.191 7 G C -1.887 172.996 174.900 -0.028 0.000 1.352 7 G CA 0.125 45.152 45.100 -0.121 0.000 0.758 7 G HN 0.453 8.691 8.290 -0.087 0.000 0.730 8 Y N -2.741 117.600 120.300 0.068 0.000 2.524 8 Y HA 0.240 4.827 4.550 0.060 0.000 0.344 8 Y C -1.696 174.277 175.900 0.121 0.000 1.012 8 Y CA -2.629 55.518 58.100 0.079 0.000 1.068 8 Y CB 1.088 39.593 38.460 0.075 0.000 1.249 8 Y HN -0.462 7.208 8.280 -1.017 0.000 0.468 9 V N 0.629 120.733 119.914 0.317 0.000 2.732 9 V HA 0.070 4.334 4.120 0.241 0.000 0.310 9 V C -0.602 175.695 176.094 0.338 0.000 1.053 9 V CA -0.839 61.603 62.300 0.237 0.000 0.957 9 V CB 1.622 33.486 31.823 0.069 0.000 1.018 9 V HN -0.046 8.303 8.190 0.266 0.000 0.452 10 F N 2.555 122.588 119.950 0.139 0.000 2.569 10 F HA 0.449 5.030 4.527 0.091 0.000 0.312 10 F C -2.195 173.655 175.800 0.082 0.000 1.109 10 F CA -1.761 56.305 58.000 0.110 0.000 0.919 10 F CB 2.621 41.702 39.000 0.134 0.000 1.211 10 F HN 0.587 8.817 8.300 -0.116 0.000 0.446 11 T N 3.367 117.972 114.554 0.085 0.000 2.849 11 T HA 0.500 4.933 4.350 -0.126 -0.158 0.284 11 T C -0.061 174.719 174.700 0.133 0.000 1.004 11 T CA -0.435 61.666 62.100 0.002 0.000 1.021 11 T CB 0.901 69.782 68.868 0.022 0.000 1.013 11 T HN 0.040 8.383 8.240 0.172 0.000 0.527 12 V N 1.185 121.155 119.914 0.093 0.000 2.532 12 V HA 0.224 4.480 4.120 0.226 0.000 0.294 12 V C -1.913 174.248 176.094 0.111 0.000 1.036 12 V CA -0.356 62.060 62.300 0.194 0.000 0.876 12 V CB 2.872 34.873 31.823 0.296 0.000 1.012 12 V HN 0.366 8.575 8.190 0.032 0.000 0.432 13 E N 7.384 127.630 120.200 0.076 0.000 2.092 13 E HA 0.437 4.913 4.350 -0.072 -0.169 0.271 13 E C -0.628 175.997 176.600 0.042 0.000 0.919 13 E CA -0.715 55.689 56.400 0.005 0.000 0.760 13 E CB 0.967 30.662 29.700 -0.008 0.000 1.106 13 E HN 0.132 8.550 8.360 0.098 0.000 0.408 14 L N 3.387 124.632 121.223 0.037 0.000 2.257 14 L HA 0.429 4.808 4.340 0.065 0.000 0.257 14 L C -1.988 174.902 176.870 0.033 0.000 1.033 14 L CA -1.136 53.749 54.840 0.076 0.000 0.835 14 L CB 3.985 46.145 42.059 0.169 0.000 1.398 14 L HN 0.540 8.751 8.230 -0.031 0.000 0.429 15 E N 0.049 120.275 120.200 0.043 0.000 2.155 15 E HA 0.399 4.953 4.350 0.007 -0.200 0.264 15 E C -0.549 176.074 176.600 0.039 0.000 0.886 15 E CA -2.021 54.394 56.400 0.025 0.000 0.752 15 E CB 1.697 31.407 29.700 0.016 0.000 1.133 15 E HN 0.216 8.609 8.360 0.054 0.000 0.414 16 R N 8.091 128.613 120.500 0.036 0.000 2.955 16 R HA -0.242 4.137 4.340 0.065 0.000 0.334 16 R C -0.005 176.313 176.300 0.030 0.000 0.778 16 R CA 0.799 56.924 56.100 0.042 0.000 1.110 16 R CB 0.144 30.462 30.300 0.029 0.000 0.889 16 R HN -0.177 8.106 8.270 0.021 0.000 0.396 17 G N 5.750 114.571 108.800 0.034 0.000 2.583 17 G HA2 0.085 4.058 3.960 0.021 0.000 0.275 17 G HA3 0.085 4.059 3.960 0.024 0.000 0.275 17 G C -0.054 174.855 174.900 0.017 0.000 1.342 17 G CA -1.037 44.077 45.100 0.023 0.000 1.030 17 G HN 0.090 8.468 8.290 0.043 -0.062 0.520 18 P HA 0.069 4.494 4.420 0.009 0.000 0.237 18 P C -0.427 176.877 177.300 0.007 0.000 1.178 18 P CA 1.020 64.126 63.100 0.009 0.000 0.766 18 P CB 0.179 31.884 31.700 0.008 0.000 0.876 19 S N -2.748 112.957 115.700 0.008 0.000 2.539 19 S HA 0.099 4.571 4.470 0.002 0.000 0.221 19 S C 0.583 175.184 174.600 0.002 0.000 0.987 19 S CA -0.024 58.178 58.200 0.004 0.000 0.929 19 S CB 0.656 63.858 63.200 0.004 0.000 0.832 19 S HN -0.024 8.236 8.310 0.011 0.056 0.492 20 G N 1.622 110.426 108.800 0.007 0.000 2.303 20 G HA2 -0.323 3.646 3.960 0.015 0.000 0.260 20 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.260 20 G C -1.013 173.897 174.900 0.018 0.000 1.106 20 G CA 0.469 45.575 45.100 0.008 0.000 0.900 20 G HN -0.448 7.664 8.290 0.012 0.185 0.495 21 L N -5.793 115.448 121.223 0.031 0.000 7.785 21 L HA -0.374 3.997 4.340 0.053 0.000 0.053 21 L C -1.252 175.623 176.870 0.009 0.000 1.541 21 L CA 0.856 55.718 54.840 0.037 0.000 1.376 21 L CB -1.226 40.869 42.059 0.059 0.000 2.972 21 L HN -0.452 7.867 8.230 0.030 -0.071 1.210 22 G N -3.673 105.119 108.800 -0.014 0.000 3.705 22 G HA2 -0.013 3.935 3.960 -0.020 0.000 0.237 22 G HA3 -0.013 3.941 3.960 -0.010 0.000 0.237 22 G C -1.826 173.048 174.900 -0.043 0.000 3.926 22 G CA -0.219 44.868 45.100 -0.022 0.000 0.492 22 G HN -0.259 8.011 8.290 -0.032 0.000 0.257 23 M N 1.563 121.118 119.600 -0.075 0.000 2.022 23 M HA 0.256 4.694 4.480 -0.069 0.000 0.298 23 M C -0.565 175.693 176.300 -0.070 0.000 0.909 23 M CA -0.778 54.463 55.300 -0.099 0.000 0.914 23 M CB 3.207 35.680 32.600 -0.212 0.000 1.486 23 M HN -0.150 8.094 8.290 -0.078 0.000 0.415 24 G N 4.923 113.706 108.800 -0.028 0.000 2.924 24 G HA2 -0.018 3.946 3.960 0.008 0.000 0.273 24 G HA3 -0.018 3.952 3.960 0.017 0.000 0.273 24 G C -1.230 173.686 174.900 0.028 0.000 0.734 24 G CA -0.111 44.992 45.100 0.006 0.000 2.065 24 G HN 0.322 8.599 8.290 -0.021 0.000 0.580 25 L N 3.184 124.411 121.223 0.007 0.000 2.397 25 L HA 0.554 5.159 4.340 0.056 -0.231 0.271 25 L C 0.062 177.017 176.870 0.141 0.000 1.148 25 L CA 0.156 55.017 54.840 0.036 0.000 0.825 25 L CB 0.901 42.927 42.059 -0.055 0.000 1.117 25 L HN 0.132 8.308 8.230 -0.032 0.034 0.456 26 I N 2.013 122.702 120.570 0.198 0.000 2.865 26 I HA 0.268 4.650 4.170 0.352 0.000 0.302 26 I C -2.224 174.061 176.117 0.279 0.000 1.140 26 I CA -2.720 58.732 61.300 0.253 0.000 1.021 26 I CB 4.222 42.333 38.000 0.185 0.000 1.233 26 I HN 0.742 9.071 8.210 0.198 0.000 0.427 27 D N 4.167 124.689 120.400 0.203 0.000 2.371 27 D HA -0.054 4.867 4.640 0.286 -0.110 0.256 27 D C 1.597 178.005 176.300 0.180 0.000 1.193 27 D CA 0.062 54.170 54.000 0.179 0.000 0.881 27 D CB -0.298 40.466 40.800 -0.059 0.000 1.143 27 D HN 0.147 8.546 8.370 0.048 0.000 0.473 28 G N 2.761 111.732 108.800 0.285 0.000 2.517 28 G HA2 -0.465 3.349 3.960 -0.244 0.000 0.222 28 G HA3 -0.465 3.626 3.960 -0.006 -0.134 0.222 28 G C 1.036 175.944 174.900 0.012 0.000 1.109 28 G CA 2.139 47.241 45.100 0.003 0.000 0.746 28 G HN 1.144 9.617 8.290 0.494 0.113 0.576 29 M N -0.861 118.788 119.600 0.082 0.000 2.229 29 M HA -0.349 4.160 4.480 0.049 0.000 0.264 29 M C 2.394 178.779 176.300 0.143 0.000 1.063 29 M CA 3.262 58.611 55.300 0.081 0.000 1.114 29 M CB -0.833 31.812 32.600 0.074 0.000 1.387 29 M HN -0.310 8.017 8.290 0.108 0.028 0.420 30 H N -1.899 117.164 119.070 -0.011 0.000 2.395 30 H HA -0.164 4.379 4.556 -0.021 0.000 0.299 30 H C 0.809 176.140 175.328 0.004 0.000 1.070 30 H CA 1.321 57.360 56.048 -0.016 0.000 1.356 30 H CB 1.084 30.824 29.762 -0.036 0.000 1.401 30 H HN 0.402 8.739 8.280 0.191 0.058 0.524 31 T N -4.208 110.412 114.554 0.110 0.000 2.882 31 T HA 0.021 4.403 4.350 0.053 0.000 0.287 31 T C 0.637 175.380 174.700 0.072 0.000 1.014 31 T CA -0.817 61.310 62.100 0.045 0.000 1.049 31 T CB 1.794 70.643 68.868 -0.032 0.000 1.001 31 T HN -0.747 7.467 8.240 0.103 0.088 0.525 32 H N 3.829 122.851 119.070 -0.080 0.000 2.437 32 H HA -0.474 4.043 4.556 -0.066 0.000 0.296 32 H C 1.752 177.020 175.328 -0.100 0.000 1.121 32 H CA 3.170 59.169 56.048 -0.082 0.000 1.255 32 H CB -0.022 29.691 29.762 -0.083 0.000 1.366 32 H HN -0.071 8.289 8.280 0.133 0.000 0.512 33 L N -2.986 118.221 121.223 -0.027 0.000 2.103 33 L HA -0.391 3.887 4.340 -0.103 0.000 0.215 33 L C 1.051 177.869 176.870 -0.086 0.000 1.080 33 L CA 1.854 56.617 54.840 -0.127 0.000 0.764 33 L CB -0.112 41.744 42.059 -0.338 0.000 0.890 33 L HN -0.278 7.907 8.230 -0.051 0.015 0.435 34 G N -3.829 104.938 108.800 -0.055 0.000 2.269 34 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.277 34 G HA3 -0.390 3.549 3.960 -0.035 0.000 0.277 34 G C -0.980 173.911 174.900 -0.015 0.000 1.008 34 G CA 0.451 45.535 45.100 -0.026 0.000 0.774 34 G HN 0.137 8.271 8.290 -0.040 0.132 0.511 35 A N -0.938 121.865 122.820 -0.029 0.000 2.320 35 A HA 0.333 4.672 4.320 0.032 0.000 0.334 35 A C -3.002 174.647 177.584 0.109 0.000 1.147 35 A CA -3.004 49.049 52.037 0.027 0.000 0.820 35 A CB 1.150 20.163 19.000 0.022 0.000 1.218 35 A HN -0.652 7.397 8.150 -0.091 0.046 0.482 36 P HA 0.072 4.581 4.420 0.147 0.000 0.275 36 P C -0.729 176.716 177.300 0.240 0.000 1.228 36 P CA 0.069 63.260 63.100 0.152 0.000 0.786 36 P CB 0.491 32.245 31.700 0.090 0.000 0.927 37 G N -0.759 108.165 108.800 0.206 0.000 2.459 37 G HA2 -0.188 3.773 3.960 0.001 0.000 0.685 37 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.685 37 G C -2.395 172.557 174.900 0.086 0.000 1.303 37 G CA -0.752 44.393 45.100 0.075 0.000 0.907 37 G HN -0.364 8.028 8.290 0.170 0.000 0.632 38 L N 0.151 121.253 121.223 -0.200 0.000 2.379 38 L HA 0.664 5.271 4.340 0.185 -0.155 0.269 38 L C -0.106 176.489 176.870 -0.460 0.000 1.084 38 L CA -0.716 54.065 54.840 -0.099 0.000 0.802 38 L CB 1.433 43.441 42.059 -0.085 0.000 1.175 38 L HN 0.368 8.443 8.230 -0.259 0.000 0.448 39 Y N -2.707 117.607 120.300 0.023 0.000 2.552 39 Y HA 0.335 5.031 4.550 0.007 -0.141 0.337 39 Y C -0.420 175.491 175.900 0.018 0.000 1.094 39 Y CA -1.096 57.016 58.100 0.020 0.000 1.028 39 Y CB 4.422 42.904 38.460 0.037 0.000 1.321 39 Y HN 0.066 8.502 8.280 0.260 0.000 0.456 40 I N 1.035 121.696 120.570 0.152 0.000 2.618 40 I HA -0.171 4.025 4.170 0.043 0.000 0.284 40 I C -0.511 175.681 176.117 0.124 0.000 1.146 40 I CA 2.265 63.619 61.300 0.090 0.000 1.425 40 I CB -0.187 37.850 38.000 0.061 0.000 1.383 40 I HN 1.039 9.202 8.210 0.150 0.137 0.562 41 Q N 8.444 128.298 119.800 0.090 0.000 2.511 41 Q HA 0.140 4.558 4.340 0.129 0.000 0.236 41 Q C -0.176 175.852 176.000 0.047 0.000 0.893 41 Q CA 0.600 56.458 55.803 0.092 0.000 0.947 41 Q CB 2.827 31.619 28.738 0.091 0.000 1.110 41 Q HN 0.681 8.876 8.270 0.060 0.111 0.591 42 T N -4.746 109.822 114.554 0.023 0.000 2.812 42 T HA 0.210 4.548 4.350 -0.019 0.000 0.294 42 T C -1.856 172.838 174.700 -0.009 0.000 1.159 42 T CA -1.748 60.350 62.100 -0.003 0.000 1.008 42 T CB 2.844 71.711 68.868 -0.002 0.000 1.289 42 T HN -0.623 7.631 8.240 0.024 0.000 0.514 43 L N 0.600 121.814 121.223 -0.015 0.000 2.529 43 L HA 0.267 4.758 4.340 -0.016 -0.161 0.258 43 L C -0.989 175.874 176.870 -0.012 0.000 1.032 43 L CA -0.776 54.056 54.840 -0.013 0.000 0.899 43 L CB 1.856 43.910 42.059 -0.009 0.000 1.174 43 L HN 0.136 8.354 8.230 -0.020 0.000 0.458 44 L N 4.221 125.438 121.223 -0.010 0.000 2.558 44 L HA -0.186 4.149 4.340 -0.007 0.000 0.301 44 L C -0.033 176.834 176.870 -0.004 0.000 1.267 44 L CA 1.176 56.012 54.840 -0.007 0.000 0.854 44 L CB 0.364 42.420 42.059 -0.005 0.000 1.103 44 L HN -0.343 7.879 8.230 -0.013 0.000 0.522 45 P HA 0.000 4.419 4.420 -0.003 0.000 0.214 45 P C 0.778 178.079 177.300 0.001 0.000 1.167 45 P CA 1.336 64.435 63.100 -0.002 0.000 0.882 45 P CB 0.210 31.908 31.700 -0.004 0.000 0.777 46 G N 0.074 108.875 108.800 0.002 0.000 3.581 46 G HA2 0.007 3.971 3.960 0.006 0.000 0.255 46 G HA3 0.007 3.970 3.960 0.004 0.000 0.255 46 G C -1.170 173.735 174.900 0.007 0.000 1.121 46 G CA -0.716 44.387 45.100 0.005 0.000 1.739 46 G HN 0.095 8.386 8.290 0.001 0.000 0.646 47 S N -0.117 115.588 115.700 0.009 0.000 2.599 47 S HA 0.527 5.006 4.470 0.015 0.000 0.294 47 S C -1.530 173.083 174.600 0.022 0.000 1.094 47 S CA -2.971 55.237 58.200 0.013 0.000 0.931 47 S CB 1.188 64.393 63.200 0.007 0.000 1.093 47 S HN -0.680 7.551 8.310 0.008 0.084 0.488 48 P HA 0.082 4.526 4.420 0.039 0.000 0.218 48 P C 0.721 178.055 177.300 0.056 0.000 1.152 48 P CA 1.878 65.006 63.100 0.046 0.000 0.826 48 P CB 0.022 31.758 31.700 0.060 0.000 0.790 49 A N -2.821 120.030 122.820 0.051 0.000 1.908 49 A HA -0.204 4.163 4.320 0.079 0.000 0.218 49 A C 1.831 179.437 177.584 0.037 0.000 1.181 49 A CA 2.948 55.011 52.037 0.044 0.000 0.627 49 A CB -0.912 18.081 19.000 -0.012 0.000 0.818 49 A HN 0.276 8.450 8.150 0.041 0.000 0.445 50 A N -2.111 120.723 122.820 0.023 0.000 1.874 50 A HA -0.262 4.069 4.320 0.017 0.000 0.214 50 A C 1.860 179.457 177.584 0.021 0.000 1.189 50 A CA 1.966 54.014 52.037 0.017 0.000 0.615 50 A CB -0.153 18.851 19.000 0.007 0.000 0.830 50 A HN -0.686 7.474 8.150 0.018 0.001 0.443 51 A N -2.854 119.980 122.820 0.023 0.000 2.084 51 A HA -0.347 3.983 4.320 0.016 0.000 0.221 51 A C 1.415 179.015 177.584 0.028 0.000 1.161 51 A CA 2.490 54.540 52.037 0.022 0.000 0.653 51 A CB -0.706 18.308 19.000 0.023 0.000 0.802 51 A HN -0.073 7.985 8.150 0.023 0.107 0.457 52 D N -2.557 117.868 120.400 0.041 0.000 2.078 52 D HA -0.294 4.375 4.640 0.050 0.000 0.193 52 D C 1.668 177.988 176.300 0.033 0.000 0.990 52 D CA 2.907 56.938 54.000 0.052 0.000 0.827 52 D CB 0.600 41.452 40.800 0.087 0.000 0.975 52 D HN -0.392 7.857 8.370 0.046 0.148 0.451 53 G N -1.600 107.217 108.800 0.029 0.000 2.956 53 G HA2 -0.412 3.552 3.960 0.007 0.000 0.210 53 G HA3 -0.412 3.548 3.960 0.001 0.000 0.210 53 G C 0.568 175.468 174.900 -0.000 0.000 1.316 53 G CA 0.315 45.421 45.100 0.009 0.000 0.819 53 G HN -0.323 7.988 8.290 0.036 0.000 0.544 54 R N 2.768 123.260 120.500 -0.013 0.000 2.136 54 R HA -0.268 3.988 4.340 -0.140 0.000 0.242 54 R C 0.637 176.935 176.300 -0.004 0.000 1.131 54 R CA 1.237 57.285 56.100 -0.087 0.000 0.937 54 R CB -0.082 30.132 30.300 -0.143 0.000 0.863 54 R HN -0.322 7.893 8.270 -0.000 0.054 0.435 55 L N -1.428 119.867 121.223 0.120 0.000 2.771 55 L HA -0.195 4.492 4.340 0.283 -0.177 0.278 55 L C -0.322 176.601 176.870 0.088 0.000 1.175 55 L CA 1.193 56.129 54.840 0.160 0.000 0.973 55 L CB -1.681 40.448 42.059 0.117 0.000 1.286 55 L HN -0.308 8.006 8.230 0.139 0.000 0.481 56 S N 3.524 119.289 115.700 0.108 0.000 2.621 56 S HA 0.177 4.673 4.470 0.044 0.000 0.302 56 S C -0.508 174.145 174.600 0.088 0.000 1.093 56 S CA -1.714 56.530 58.200 0.073 0.000 1.017 56 S CB 2.250 65.490 63.200 0.067 0.000 1.077 56 S HN 0.608 9.611 8.310 0.169 -0.591 0.517 57 L N 0.890 122.153 121.223 0.067 0.000 2.455 57 L HA -0.513 3.877 4.340 0.082 0.000 0.272 57 L C 0.418 177.399 176.870 0.186 0.000 1.174 57 L CA 1.530 56.425 54.840 0.091 0.000 0.869 57 L CB -0.944 41.102 42.059 -0.021 0.000 1.130 57 L HN 0.317 8.567 8.230 0.035 0.000 0.474 58 G N 3.070 111.987 108.800 0.196 0.000 2.254 58 G HA2 -0.339 3.760 3.960 0.189 0.000 0.225 58 G HA3 -0.339 3.728 3.960 0.178 0.000 0.225 58 G C -0.116 174.923 174.900 0.231 0.000 1.003 58 G CA -0.556 44.664 45.100 0.200 0.000 0.622 58 G HN 0.816 9.065 8.290 0.174 0.145 0.507 59 D N 2.153 122.663 120.400 0.183 0.000 2.461 59 D HA -0.317 4.426 4.640 0.173 0.000 0.231 59 D C -1.054 175.324 176.300 0.129 0.000 1.208 59 D CA 2.383 56.481 54.000 0.163 0.000 0.879 59 D CB 0.408 41.301 40.800 0.155 0.000 1.220 59 D HN -0.422 7.965 8.370 0.160 0.080 0.480 60 R N 1.326 121.835 120.500 0.014 0.000 2.439 60 R HA 0.408 4.644 4.340 -0.384 -0.126 0.310 60 R C -1.532 174.618 176.300 -0.249 0.000 0.955 60 R CA -1.315 54.630 56.100 -0.258 0.000 0.853 60 R CB 2.521 32.619 30.300 -0.337 0.000 1.171 60 R HN -0.287 8.003 8.270 0.034 0.000 0.449 61 I N 4.700 125.098 120.570 -0.288 0.000 2.720 61 I HA -0.134 3.928 4.170 -0.181 0.000 0.287 61 I C -0.808 175.196 176.117 -0.189 0.000 1.090 61 I CA -0.698 60.480 61.300 -0.203 0.000 1.384 61 I CB -0.047 37.850 38.000 -0.171 0.000 1.420 61 I HN -0.232 7.768 8.210 -0.351 0.000 0.575 62 L N 0.734 121.882 121.223 -0.125 0.000 2.678 62 L HA 0.329 4.604 4.340 -0.109 0.000 0.211 62 L C -0.283 176.553 176.870 -0.056 0.000 1.043 62 L CA 0.576 55.358 54.840 -0.097 0.000 0.881 62 L CB 1.817 43.820 42.059 -0.094 0.000 1.361 62 L HN 0.478 8.567 8.230 -0.100 0.081 0.484 63 E N -3.618 116.562 120.200 -0.034 0.000 2.359 63 E HA 0.475 4.953 4.350 -0.016 -0.138 0.266 63 E C -1.538 175.091 176.600 0.049 0.000 0.920 63 E CA -1.683 54.710 56.400 -0.011 0.000 0.788 63 E CB 4.562 34.243 29.700 -0.032 0.000 1.279 63 E HN -0.674 7.740 8.360 -0.037 -0.076 0.438 64 V N 0.940 120.871 119.914 0.029 0.000 2.509 64 V HA 0.331 4.717 4.120 0.092 -0.210 0.289 64 V C -0.646 175.403 176.094 -0.075 0.000 1.026 64 V CA -1.244 61.088 62.300 0.054 0.000 0.872 64 V CB 1.440 33.357 31.823 0.157 0.000 1.017 64 V HN 0.003 8.156 8.190 -0.003 0.035 0.436 65 N N 7.460 126.031 118.700 -0.214 0.000 2.735 65 N HA -0.255 4.336 4.740 -0.248 0.000 0.248 65 N C 0.112 175.559 175.510 -0.105 0.000 1.083 65 N CA 1.428 54.367 53.050 -0.186 0.000 0.703 65 N CB -0.806 37.599 38.487 -0.137 0.000 1.005 65 N HN 1.148 9.156 8.380 -0.365 0.153 0.550 66 G N -5.498 103.246 108.800 -0.093 0.000 2.176 66 G HA2 -0.441 3.486 3.960 -0.056 0.000 0.252 66 G HA3 -0.441 3.485 3.960 -0.058 0.000 0.252 66 G C -1.117 173.758 174.900 -0.042 0.000 1.024 66 G CA 0.291 45.355 45.100 -0.060 0.000 0.755 66 G HN 0.266 8.486 8.290 -0.108 0.006 0.507 67 S N -0.175 115.503 115.700 -0.036 0.000 2.594 67 S HA 0.076 4.533 4.470 -0.022 0.000 0.322 67 S C -0.625 173.964 174.600 -0.018 0.000 1.085 67 S CA -1.311 56.876 58.200 -0.022 0.000 1.116 67 S CB 0.901 64.092 63.200 -0.015 0.000 0.979 67 S HN -0.339 7.889 8.310 -0.041 0.058 0.465 68 S N 8.025 123.714 115.700 -0.018 0.000 2.575 68 S HA -0.249 4.207 4.470 -0.022 0.000 0.295 68 S C 0.118 174.707 174.600 -0.017 0.000 1.267 68 S CA 1.154 59.343 58.200 -0.019 0.000 1.074 68 S CB 0.264 63.455 63.200 -0.016 0.000 0.829 68 S HN 0.683 8.982 8.310 -0.018 0.000 0.497 69 L N 7.182 128.391 121.223 -0.023 0.000 3.064 69 L HA 0.265 4.594 4.340 -0.018 0.000 0.233 69 L C -1.348 175.507 176.870 -0.026 0.000 1.333 69 L CA -0.910 53.915 54.840 -0.026 0.000 1.140 69 L CB -0.957 41.080 42.059 -0.037 0.000 1.519 69 L HN 0.268 8.481 8.230 -0.029 0.000 0.493 70 L N 0.929 122.142 121.223 -0.017 0.000 2.360 70 L HA 0.108 4.440 4.340 -0.013 0.000 0.265 70 L C 0.174 177.043 176.870 -0.001 0.000 1.066 70 L CA -0.013 54.820 54.840 -0.011 0.000 0.929 70 L CB -1.320 40.732 42.059 -0.011 0.000 1.306 70 L HN -0.362 7.788 8.230 -0.014 0.071 0.434 71 G N 1.122 109.925 108.800 0.005 0.000 2.278 71 G HA2 -0.332 3.639 3.960 0.017 0.000 0.210 71 G HA3 -0.332 3.634 3.960 0.010 0.000 0.210 71 G C -0.806 174.103 174.900 0.015 0.000 1.000 71 G CA -0.365 44.743 45.100 0.012 0.000 0.635 71 G HN 0.163 8.455 8.290 0.004 0.000 0.495 72 L N 2.690 123.918 121.223 0.008 0.000 2.615 72 L HA -0.105 4.242 4.340 0.012 0.000 0.271 72 L C 0.963 177.846 176.870 0.022 0.000 1.183 72 L CA 0.089 54.934 54.840 0.009 0.000 0.933 72 L CB 0.064 42.122 42.059 -0.002 0.000 1.199 72 L HN -0.351 7.816 8.230 0.001 0.064 0.487 73 G N 4.377 113.198 108.800 0.035 0.000 2.391 73 G HA2 -0.147 3.858 3.960 0.075 0.000 0.234 73 G HA3 -0.147 3.854 3.960 0.068 0.000 0.234 73 G C 0.204 175.156 174.900 0.087 0.000 1.284 73 G CA -0.471 44.669 45.100 0.067 0.000 0.873 73 G HN 0.018 8.326 8.290 0.030 0.000 0.549 74 Y N 5.352 125.641 120.300 -0.019 0.000 2.096 74 Y HA -0.575 3.960 4.550 -0.025 0.000 0.276 74 Y C 1.377 177.265 175.900 -0.019 0.000 1.209 74 Y CA 3.732 61.815 58.100 -0.028 0.000 1.137 74 Y CB -0.062 38.364 38.460 -0.057 0.000 0.956 74 Y HN 0.495 8.911 8.280 0.227 0.000 0.506 75 L N -1.712 119.617 121.223 0.178 0.000 1.989 75 L HA -0.410 3.912 4.340 -0.030 0.000 0.211 75 L C 2.226 179.069 176.870 -0.044 0.000 1.071 75 L CA 3.834 58.710 54.840 0.060 0.000 0.749 75 L CB -0.854 41.297 42.059 0.153 0.000 0.890 75 L HN -0.141 8.289 8.230 0.328 -0.004 0.431 76 R N -1.146 119.354 120.500 0.001 0.000 2.113 76 R HA -0.383 3.968 4.340 0.018 0.000 0.244 76 R C 2.280 178.558 176.300 -0.035 0.000 1.142 76 R CA 2.973 59.072 56.100 -0.002 0.000 0.953 76 R CB -0.929 29.378 30.300 0.010 0.000 0.860 76 R HN 0.136 8.370 8.270 0.036 0.058 0.438 77 A N -0.632 122.140 122.820 -0.079 0.000 1.858 77 A HA -0.215 4.075 4.320 -0.051 0.000 0.216 77 A C 2.277 179.775 177.584 -0.144 0.000 1.190 77 A CA 3.134 55.111 52.037 -0.101 0.000 0.617 77 A CB -0.857 18.068 19.000 -0.124 0.000 0.827 77 A HN 0.239 8.344 8.150 -0.076 0.000 0.443 78 V N -1.730 118.015 119.914 -0.282 0.000 2.324 78 V HA -0.645 3.312 4.120 -0.272 0.000 0.250 78 V C 1.965 177.969 176.094 -0.150 0.000 1.060 78 V CA 4.884 67.010 62.300 -0.292 0.000 1.042 78 V CB -0.558 30.978 31.823 -0.479 0.000 0.650 78 V HN 0.435 8.271 8.190 -0.401 0.114 0.450 79 D N -0.008 120.343 120.400 -0.083 0.000 2.092 79 D HA -0.288 4.318 4.640 -0.058 0.000 0.193 79 D C 2.108 178.445 176.300 0.061 0.000 0.994 79 D CA 4.051 58.064 54.000 0.021 0.000 0.828 79 D CB 0.120 40.998 40.800 0.130 0.000 0.963 79 D HN 0.238 8.364 8.370 -0.086 0.193 0.450 80 L N -0.960 120.290 121.223 0.045 0.000 1.978 80 L HA -0.562 3.829 4.340 0.085 0.000 0.218 80 L C 2.235 179.135 176.870 0.050 0.000 1.075 80 L CA 3.824 58.697 54.840 0.055 0.000 0.767 80 L CB 0.039 42.116 42.059 0.030 0.000 0.890 80 L HN -0.086 8.088 8.230 0.015 0.066 0.434 81 I N -3.475 117.119 120.570 0.039 0.000 2.208 81 I HA -0.483 3.783 4.170 0.159 0.000 0.245 81 I C 3.192 179.309 176.117 -0.001 0.000 1.097 81 I CA 3.826 65.174 61.300 0.081 0.000 1.363 81 I CB -0.131 37.916 38.000 0.078 0.000 1.051 81 I HN -0.381 7.836 8.210 0.011 0.000 0.413 82 R N -0.632 119.807 120.500 -0.101 0.000 2.082 82 R HA -0.342 3.898 4.340 -0.167 0.000 0.234 82 R C 1.257 177.395 176.300 -0.269 0.000 1.136 82 R CA 3.190 59.143 56.100 -0.244 0.000 0.935 82 R CB 0.286 30.326 30.300 -0.434 0.000 0.842 82 R HN 0.153 8.169 8.270 -0.106 0.191 0.430 83 H N -3.831 115.240 119.070 0.002 0.000 2.704 83 H HA 0.120 4.677 4.556 0.002 0.000 0.315 83 H C 0.266 175.593 175.328 -0.001 0.000 1.117 83 H CA -0.676 55.372 56.048 0.000 0.000 1.129 83 H CB -1.062 28.697 29.762 -0.004 0.000 1.439 83 H HN 0.241 8.328 8.280 -0.117 0.122 0.528 84 G N 0.620 109.456 108.800 0.060 0.000 2.421 84 G HA2 -0.116 3.907 3.960 0.029 0.000 0.238 84 G HA3 -0.116 3.917 3.960 0.030 -0.055 0.238 84 G C -1.335 173.578 174.900 0.022 0.000 1.544 84 G CA -0.294 44.827 45.100 0.035 0.000 1.044 84 G HN -0.508 7.608 8.290 0.020 0.186 0.537 85 G N -3.770 105.027 108.800 -0.005 0.000 2.687 85 G HA2 0.082 4.045 3.960 0.005 0.000 0.291 85 G HA3 0.082 4.030 3.960 -0.019 0.000 0.291 85 G C -0.961 173.931 174.900 -0.014 0.000 1.420 85 G CA -0.519 44.575 45.100 -0.009 0.000 0.796 85 G HN -0.984 7.293 8.290 -0.021 0.000 0.485 86 K N -1.541 118.851 120.400 -0.012 0.000 2.127 86 K HA -0.333 3.986 4.320 -0.001 0.000 0.208 86 K C -0.433 176.155 176.600 -0.021 0.000 1.047 86 K CA 2.067 58.348 56.287 -0.010 0.000 0.927 86 K CB 0.234 32.729 32.500 -0.008 0.000 0.716 86 K HN 0.138 8.382 8.250 -0.010 0.000 0.450 87 K N -2.712 117.663 120.400 -0.042 0.000 2.367 87 K HA 0.227 4.655 4.320 -0.054 -0.141 0.263 87 K C -0.886 175.636 176.600 -0.131 0.000 1.000 87 K CA -1.034 55.212 56.287 -0.068 0.000 0.891 87 K CB 0.733 33.196 32.500 -0.062 0.000 1.117 87 K HN -0.563 7.652 8.250 -0.043 0.009 0.443 88 M N 6.000 125.494 119.600 -0.176 0.000 2.129 88 M HA 0.252 4.754 4.480 -0.378 -0.249 0.348 88 M C -0.974 174.898 176.300 -0.712 0.000 1.116 88 M CA -0.949 54.103 55.300 -0.412 0.000 1.022 88 M CB 1.966 34.417 32.600 -0.249 0.000 1.599 88 M HN 0.809 8.925 8.290 -0.111 0.108 0.449 89 R N 2.772 122.774 120.500 -0.830 0.000 2.514 89 R HA 0.820 5.050 4.340 -0.510 -0.196 0.301 89 R C -0.854 174.904 176.300 -0.903 0.000 0.962 89 R CA -1.253 54.446 56.100 -0.668 0.000 0.882 89 R CB 3.212 33.325 30.300 -0.311 0.000 1.143 89 R HN 0.187 8.304 8.270 -0.682 -0.257 0.452 90 F N 0.526 120.438 119.950 -0.063 0.000 2.569 90 F HA 0.482 5.178 4.527 -0.094 -0.225 0.312 90 F C -1.492 174.210 175.800 -0.163 0.000 1.109 90 F CA -1.707 56.233 58.000 -0.101 0.000 0.919 90 F CB 4.040 42.984 39.000 -0.092 0.000 1.211 90 F HN 0.528 8.743 8.300 -0.142 0.000 0.446 91 L N 3.919 125.139 121.223 -0.006 0.000 2.321 91 L HA 0.396 4.619 4.340 -0.195 0.000 0.272 91 L C -1.886 174.849 176.870 -0.226 0.000 1.050 91 L CA -1.076 53.682 54.840 -0.137 0.000 0.893 91 L CB 1.154 43.159 42.059 -0.089 0.000 1.272 91 L HN 0.301 8.514 8.230 0.038 0.040 0.435 92 V N 4.939 124.573 119.914 -0.467 0.000 2.834 92 V HA 0.908 5.066 4.120 -0.274 -0.202 0.313 92 V C -2.408 173.390 176.094 -0.494 0.000 1.060 92 V CA -3.665 58.349 62.300 -0.477 0.000 0.989 92 V CB 3.590 35.134 31.823 -0.465 0.000 1.041 92 V HN -0.272 7.500 8.190 -0.697 0.000 0.459 93 A N 3.807 126.531 122.820 -0.159 0.000 2.330 93 A HA 0.301 4.649 4.320 0.048 0.000 0.327 93 A C -1.371 176.314 177.584 0.168 0.000 1.155 93 A CA -1.973 50.071 52.037 0.012 0.000 0.803 93 A CB 2.340 21.328 19.000 -0.019 0.000 1.208 93 A HN 0.206 8.288 8.150 -0.114 0.000 0.477 94 K N 4.134 124.666 120.400 0.220 0.000 2.245 94 K HA -0.104 4.375 4.320 0.265 0.000 0.281 94 K C -0.520 176.070 176.600 -0.016 0.000 1.079 94 K CA -0.212 56.145 56.287 0.117 0.000 1.000 94 K CB -1.469 30.992 32.500 -0.064 0.000 1.038 94 K HN -0.272 8.107 8.250 0.215 0.000 0.430 95 S N 3.804 119.539 115.700 0.059 0.000 2.681 95 S HA 0.102 4.578 4.470 0.009 0.000 0.270 95 S C -0.109 174.504 174.600 0.023 0.000 1.209 95 S CA -0.404 57.821 58.200 0.041 0.000 0.988 95 S CB 1.265 64.523 63.200 0.096 0.000 1.006 95 S HN -0.314 8.068 8.310 0.121 0.000 0.558 96 D N 1.053 121.464 120.400 0.018 0.000 2.451 96 D HA 0.169 4.813 4.640 0.006 0.000 0.259 96 D C 1.427 177.743 176.300 0.026 0.000 1.201 96 D CA -0.647 53.360 54.000 0.012 0.000 1.028 96 D CB 0.601 41.402 40.800 0.002 0.000 1.095 96 D HN 0.166 8.549 8.370 0.022 0.000 0.539 97 V N 1.750 121.677 119.914 0.021 0.000 2.283 97 V HA -0.406 3.747 4.120 0.055 0.000 0.243 97 V C 1.394 177.483 176.094 -0.009 0.000 1.039 97 V CA 4.062 66.378 62.300 0.028 0.000 1.016 97 V CB 0.021 31.862 31.823 0.031 0.000 0.650 97 V HN 0.089 8.288 8.190 0.016 0.000 0.449 98 E N -0.688 119.500 120.200 -0.019 0.000 2.136 98 E HA -0.386 3.930 4.350 -0.056 0.000 0.202 98 E C 2.190 178.747 176.600 -0.071 0.000 1.019 98 E CA 3.840 60.213 56.400 -0.044 0.000 0.819 98 E CB -1.166 28.518 29.700 -0.027 0.000 0.739 98 E HN 0.543 8.898 8.360 -0.008 0.000 0.458 99 T N 0.711 115.240 114.554 -0.041 0.000 2.699 99 T HA -0.312 3.999 4.350 -0.064 0.000 0.268 99 T C 1.480 176.127 174.700 -0.088 0.000 1.036 99 T CA 4.431 66.505 62.100 -0.044 0.000 1.147 99 T CB -0.495 68.385 68.868 0.020 0.000 0.862 99 T HN -0.010 8.223 8.240 -0.016 -0.002 0.446 100 A N 1.225 124.001 122.820 -0.074 0.000 1.898 100 A HA -0.304 3.998 4.320 -0.030 0.000 0.216 100 A C 1.598 178.785 177.584 -0.662 0.000 1.181 100 A CA 2.788 54.742 52.037 -0.137 0.000 0.620 100 A CB -0.658 18.454 19.000 0.186 0.000 0.819 100 A HN 0.081 8.116 8.150 -0.025 0.100 0.442 101 K N -1.463 118.615 120.400 -0.537 0.000 2.052 101 K HA -0.358 3.605 4.320 -0.799 -0.122 0.215 101 K C 2.115 178.465 176.600 -0.417 0.000 1.053 101 K CA 2.915 58.884 56.287 -0.530 0.000 0.934 101 K CB -0.156 32.215 32.500 -0.216 0.000 0.717 101 K HN -0.058 7.950 8.250 -0.281 0.073 0.450 102 K N -4.075 116.175 120.400 -0.251 0.000 2.103 102 K HA -0.338 3.921 4.320 -0.101 0.000 0.207 102 K C 1.954 178.435 176.600 -0.198 0.000 1.048 102 K CA 2.654 58.850 56.287 -0.151 0.000 0.930 102 K CB -0.021 32.432 32.500 -0.079 0.000 0.716 102 K HN -0.465 7.662 8.250 -0.205 0.000 0.444 103 I N -3.966 116.470 120.570 -0.223 0.000 2.252 103 I HA -0.282 3.835 4.170 -0.089 0.000 0.245 103 I C 0.941 177.018 176.117 -0.066 0.000 1.102 103 I CA 1.685 62.917 61.300 -0.113 0.000 1.385 103 I CB 0.114 38.107 38.000 -0.011 0.000 1.064 103 I HN -0.507 7.426 8.210 -0.262 0.120 0.414 104 H N -2.295 116.727 119.070 -0.081 0.000 2.866 104 H HA 0.243 4.740 4.556 -0.099 0.000 0.287 104 H C -1.373 173.890 175.328 -0.108 0.000 1.106 104 H CA -2.227 53.770 56.048 -0.085 0.000 1.396 104 H CB -0.484 29.251 29.762 -0.045 0.000 1.469 104 H HN 0.288 7.955 8.280 -0.681 0.204 0.500 105 S N 2.165 117.772 115.700 -0.154 0.000 3.432 105 S HA -0.318 4.008 4.470 -0.239 0.000 0.521 105 S C -0.424 174.060 174.600 -0.193 0.000 0.696 105 S CA 1.046 59.145 58.200 -0.168 0.000 1.382 105 S CB 0.171 63.347 63.200 -0.041 0.000 0.981 105 S HN 0.467 8.662 8.310 -0.192 0.000 0.813 106 G N 1.942 110.595 108.800 -0.244 0.000 2.508 106 G HA2 0.196 4.108 3.960 -0.125 0.000 0.278 106 G HA3 0.196 4.177 3.960 0.035 0.000 0.278 106 G C -2.333 172.567 174.900 -0.001 0.000 1.389 106 G CA -1.599 43.452 45.100 -0.083 0.000 1.050 106 G HN -0.009 8.005 8.290 -0.460 0.000 0.522 107 P HA 0.006 4.432 4.420 0.010 0.000 0.275 107 P C -1.179 176.148 177.300 0.045 0.000 1.266 107 P CA -0.311 62.803 63.100 0.023 0.000 0.793 107 P CB 0.594 32.299 31.700 0.009 0.000 1.074 108 S N -2.215 113.499 115.700 0.024 0.000 3.209 108 S HA -0.254 4.223 4.470 0.012 0.000 0.787 108 S C -1.142 173.480 174.600 0.036 0.000 0.904 108 S CA 0.212 58.424 58.200 0.021 0.000 1.341 108 S CB 0.247 63.454 63.200 0.011 0.000 1.100 108 S HN -0.150 8.168 8.310 0.013 0.000 0.534 109 S N 3.364 119.077 115.700 0.023 0.000 2.629 109 S HA -0.182 4.304 4.470 0.026 0.000 0.302 109 S C 0.816 175.436 174.600 0.033 0.000 1.244 109 S CA 1.272 59.486 58.200 0.024 0.000 1.098 109 S CB 0.169 63.377 63.200 0.013 0.000 0.858 109 S HN 0.009 8.328 8.310 0.014 0.000 0.502 110 G N 0.000 108.832 108.800 0.053 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 110 G CA 0.000 45.137 45.100 0.062 0.000 0.502 110 G HN 0.000 8.322 8.290 0.054 0.000 0.925