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 2klh_1_B DATA FIRST_RESID 8 DATA SEQUENCE MRRSVYFCGS IRGGREDQAL YARIVSRLRR YGKVLTEHVA DAELEPLGEE DATA SEQUENCE AAGGDQFIHE QALNWLQQAD VVVAEVTQPS LGVGYELGRA VALGKPILCL DATA SEQUENCE FRPQSGRVLS AMIRGAADGS RFQVWDYAEG EVETMLDRYF EAYLVEHHHH DATA SEQUENCE HH 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 8 M HA 0.000 4.482 4.480 0.004 0.000 0.227 8 M C 0.000 176.294 176.300 -0.009 0.000 1.140 8 M CA 0.000 55.302 55.300 0.003 0.000 0.988 8 M CB 0.000 32.605 32.600 0.008 0.000 1.302 9 R N 1.698 122.194 120.500 -0.006 0.000 2.439 9 R HA 0.196 4.521 4.340 -0.025 0.000 0.310 9 R C -1.249 175.040 176.300 -0.017 0.000 0.955 9 R CA -0.094 55.998 56.100 -0.012 0.000 0.853 9 R CB 1.123 31.424 30.300 0.002 0.000 1.171 9 R HN -0.167 8.105 8.270 0.003 0.000 0.449 10 R N 3.057 123.532 120.500 -0.042 0.000 2.368 10 R HA 0.153 4.468 4.340 -0.042 0.000 0.302 10 R C -1.420 174.861 176.300 -0.032 0.000 1.002 10 R CA -0.259 55.808 56.100 -0.056 0.000 0.929 10 R CB 1.322 31.550 30.300 -0.120 0.000 1.073 10 R HN 0.339 8.577 8.270 -0.053 0.000 0.464 11 S N 2.162 117.857 115.700 -0.008 0.000 2.605 11 S HA 0.343 4.995 4.470 0.005 -0.179 0.308 11 S C -1.492 173.136 174.600 0.046 0.000 1.113 11 S CA -0.420 57.792 58.200 0.019 0.000 1.049 11 S CB 2.073 65.303 63.200 0.050 0.000 1.001 11 S HN 0.327 8.633 8.310 -0.006 0.000 0.480 12 V N 6.290 126.237 119.914 0.056 0.000 2.370 12 V HA 0.636 5.100 4.120 0.145 -0.257 0.283 12 V C -1.560 174.622 176.094 0.147 0.000 1.023 12 V CA -1.487 60.891 62.300 0.130 0.000 0.857 12 V CB 1.746 33.684 31.823 0.191 0.000 0.985 12 V HN 1.030 9.137 8.190 0.032 0.103 0.443 13 Y N 9.347 129.692 120.300 0.076 0.000 2.335 13 Y HA 0.217 4.785 4.550 0.029 0.000 0.339 13 Y C -2.312 173.660 175.900 0.120 0.000 0.987 13 Y CA -1.699 56.444 58.100 0.071 0.000 1.140 13 Y CB 2.461 40.964 38.460 0.072 0.000 1.173 13 Y HN 0.313 8.768 8.280 0.292 0.000 0.486 14 F N 8.787 128.882 119.950 0.241 0.000 2.404 14 F HA 0.864 5.702 4.527 0.114 -0.242 0.345 14 F C -0.881 175.141 175.800 0.370 0.000 1.110 14 F CA -1.849 56.255 58.000 0.175 0.000 1.130 14 F CB 2.281 41.246 39.000 -0.059 0.000 1.129 14 F HN -0.179 8.236 8.300 0.191 0.000 0.500 15 C N 7.556 126.546 119.300 -0.517 0.000 2.291 15 C HA 0.179 4.755 4.460 0.193 0.000 0.322 15 C C -1.896 172.777 174.990 -0.529 0.000 1.205 15 C CA -0.832 58.043 59.018 -0.239 0.000 1.495 15 C CB 1.650 29.303 27.740 -0.145 0.000 2.127 15 C HN 0.950 8.548 8.230 -0.883 0.102 0.452 16 G N 4.157 112.966 108.800 0.014 0.000 2.719 16 G HA2 0.111 4.066 3.960 -0.009 0.000 0.298 16 G HA3 0.111 4.305 3.960 0.391 0.000 0.298 16 G C -2.540 172.576 174.900 0.360 0.000 1.433 16 G CA -0.831 44.376 45.100 0.179 0.000 1.034 16 G HN -0.278 8.265 8.290 0.423 0.000 0.517 17 S N 1.497 117.339 115.700 0.237 0.000 2.481 17 S HA -0.063 4.537 4.470 0.216 0.000 0.282 17 S C 0.971 175.713 174.600 0.236 0.000 1.243 17 S CA 0.484 58.814 58.200 0.216 0.000 1.078 17 S CB 0.383 63.679 63.200 0.160 0.000 0.916 17 S HN 0.091 8.508 8.310 0.178 0.000 0.495 18 I N 0.780 121.486 120.570 0.228 0.000 3.039 18 I HA 0.164 4.456 4.170 0.204 0.000 0.270 18 I C 0.028 176.222 176.117 0.129 0.000 1.150 18 I CA 0.438 61.852 61.300 0.189 0.000 1.448 18 I CB 0.533 38.633 38.000 0.168 0.000 1.197 18 I HN 0.048 8.391 8.210 0.222 0.000 0.450 19 R N -0.214 120.357 120.500 0.118 0.000 3.516 19 R HA -0.263 4.128 4.340 0.085 0.000 0.271 19 R C -0.648 175.695 176.300 0.072 0.000 1.098 19 R CA 0.487 56.640 56.100 0.089 0.000 0.732 19 R CB -1.341 29.008 30.300 0.082 0.000 1.152 19 R HN 0.127 8.477 8.270 0.134 0.000 0.455 20 G N -5.122 103.721 108.800 0.072 0.000 2.179 20 G HA2 -0.305 3.686 3.960 0.051 0.000 0.257 20 G HA3 -0.305 3.684 3.960 0.047 0.000 0.257 20 G C -0.532 174.397 174.900 0.049 0.000 1.010 20 G CA 0.066 45.199 45.100 0.054 0.000 0.736 20 G HN 0.076 8.402 8.290 0.084 0.016 0.513 21 G N -1.711 107.125 108.800 0.061 0.000 2.451 21 G HA2 0.200 4.187 3.960 0.046 0.000 0.303 21 G HA3 0.200 4.239 3.960 0.066 -0.039 0.303 21 G C -0.409 174.521 174.900 0.051 0.000 1.166 21 G CA -1.107 44.026 45.100 0.056 0.000 0.884 21 G HN -0.190 7.975 8.290 0.076 0.171 0.514 22 R N 0.920 121.445 120.500 0.041 0.000 2.466 22 R HA 0.197 4.554 4.340 0.029 0.000 0.279 22 R C 0.484 176.807 176.300 0.040 0.000 0.976 22 R CA 0.452 56.572 56.100 0.033 0.000 1.081 22 R CB -0.016 30.297 30.300 0.021 0.000 1.215 22 R HN 0.267 8.560 8.270 0.039 0.000 0.546 23 E N -2.215 118.018 120.200 0.055 0.000 2.476 23 E HA 0.134 4.510 4.350 0.043 0.000 0.199 23 E C 0.289 176.938 176.600 0.080 0.000 1.021 23 E CA 0.624 57.059 56.400 0.057 0.000 0.907 23 E CB -0.087 29.646 29.700 0.055 0.000 0.974 23 E HN 0.109 8.425 8.360 0.062 0.081 0.489 24 D N -0.269 120.202 120.400 0.117 0.000 2.338 24 D HA 0.066 4.803 4.640 0.162 0.000 0.208 24 D C 1.398 177.835 176.300 0.229 0.000 0.997 24 D CA 2.269 56.389 54.000 0.199 0.000 0.880 24 D CB 1.008 41.988 40.800 0.300 0.000 0.980 24 D HN -0.251 8.134 8.370 0.106 0.048 0.509 25 Q N 0.425 120.300 119.800 0.124 0.000 2.096 25 Q HA -0.359 4.022 4.340 0.069 0.000 0.204 25 Q C 1.792 177.819 176.000 0.045 0.000 0.982 25 Q CA 3.646 59.488 55.803 0.065 0.000 0.850 25 Q CB 0.004 28.744 28.738 0.004 0.000 0.901 25 Q HN 0.171 8.495 8.270 0.090 0.000 0.422 26 A N -1.779 121.056 122.820 0.025 0.000 1.902 26 A HA -0.250 4.062 4.320 -0.013 0.000 0.217 26 A C 2.128 179.689 177.584 -0.038 0.000 1.181 26 A CA 2.897 54.931 52.037 -0.006 0.000 0.623 26 A CB -1.077 17.922 19.000 -0.002 0.000 0.818 26 A HN 0.148 8.318 8.150 0.034 0.000 0.443 27 L N -2.141 119.054 121.223 -0.046 0.000 2.109 27 L HA -0.285 3.975 4.340 -0.134 0.000 0.207 27 L C 1.732 178.413 176.870 -0.315 0.000 1.086 27 L CA 2.686 57.436 54.840 -0.149 0.000 0.760 27 L CB -0.032 41.953 42.059 -0.124 0.000 0.910 27 L HN -0.429 7.802 8.230 0.001 0.000 0.437 28 Y N -1.148 118.965 120.300 -0.312 0.000 2.242 28 Y HA -0.508 3.589 4.550 -0.755 0.000 0.291 28 Y C 1.817 177.519 175.900 -0.330 0.000 1.137 28 Y CA 4.116 61.950 58.100 -0.442 0.000 1.181 28 Y CB -0.331 37.936 38.460 -0.321 0.000 0.989 28 Y HN 0.339 8.444 8.280 0.020 0.187 0.527 29 A N -1.515 121.270 122.820 -0.060 0.000 1.930 29 A HA -0.298 3.981 4.320 -0.068 0.000 0.217 29 A C 1.994 179.516 177.584 -0.102 0.000 1.175 29 A CA 3.073 55.067 52.037 -0.072 0.000 0.627 29 A CB -0.818 18.152 19.000 -0.049 0.000 0.815 29 A HN 0.330 8.463 8.150 -0.027 0.000 0.443 30 R N -1.295 119.130 120.500 -0.126 0.000 2.119 30 R HA -0.115 4.171 4.340 -0.089 0.000 0.222 30 R C 2.739 178.939 176.300 -0.168 0.000 1.088 30 R CA 1.777 57.803 56.100 -0.123 0.000 0.984 30 R CB 0.052 30.285 30.300 -0.111 0.000 0.884 30 R HN -0.651 7.541 8.270 -0.129 0.000 0.447 31 I N -2.781 117.623 120.570 -0.276 0.000 2.617 31 I HA -0.191 3.825 4.170 -0.256 0.000 0.256 31 I C 1.122 177.097 176.117 -0.238 0.000 1.167 31 I CA 2.945 64.046 61.300 -0.332 0.000 1.469 31 I CB -0.317 37.298 38.000 -0.642 0.000 1.098 31 I HN -0.102 7.911 8.210 -0.328 0.000 0.436 32 V N 2.054 121.841 119.914 -0.212 0.000 2.358 32 V HA -0.560 3.483 4.120 -0.128 0.000 0.246 32 V C 1.560 177.614 176.094 -0.067 0.000 1.047 32 V CA 4.813 67.036 62.300 -0.129 0.000 1.035 32 V CB -0.204 31.552 31.823 -0.113 0.000 0.658 32 V HN 0.050 8.100 8.190 -0.233 0.000 0.452 33 S N -0.169 115.495 115.700 -0.060 0.000 2.383 33 S HA -0.302 4.161 4.470 -0.012 0.000 0.227 33 S C 2.086 176.697 174.600 0.019 0.000 1.026 33 S CA 3.628 61.816 58.200 -0.021 0.000 0.981 33 S CB -0.443 62.742 63.200 -0.026 0.000 0.818 33 S HN -0.567 7.692 8.310 -0.084 0.000 0.472 34 R N 1.158 121.659 120.500 0.001 0.000 2.090 34 R HA -0.172 4.229 4.340 0.102 0.000 0.228 34 R C 2.312 178.738 176.300 0.210 0.000 1.110 34 R CA 1.928 58.062 56.100 0.058 0.000 0.973 34 R CB -0.488 29.765 30.300 -0.078 0.000 0.869 34 R HN -0.809 7.430 8.270 -0.052 0.000 0.440 35 L N -0.701 120.609 121.223 0.145 0.000 2.109 35 L HA -0.198 4.475 4.340 0.556 0.000 0.207 35 L C 1.776 178.752 176.870 0.177 0.000 1.086 35 L CA 2.696 57.695 54.840 0.264 0.000 0.760 35 L CB -0.386 41.764 42.059 0.151 0.000 0.910 35 L HN 0.054 8.303 8.230 0.031 0.000 0.437 36 R N -1.680 118.875 120.500 0.092 0.000 2.115 36 R HA -0.305 4.057 4.340 0.037 0.000 0.230 36 R C 2.132 178.481 176.300 0.082 0.000 1.111 36 R CA 2.899 59.032 56.100 0.055 0.000 0.976 36 R CB -0.229 30.080 30.300 0.015 0.000 0.870 36 R HN -0.183 8.124 8.270 0.062 0.000 0.445 37 R N -2.072 118.506 120.500 0.130 0.000 2.105 37 R HA -0.305 4.081 4.340 0.076 0.000 0.239 37 R C 2.011 178.399 176.300 0.147 0.000 1.135 37 R CA 2.625 58.808 56.100 0.138 0.000 0.967 37 R CB 0.019 30.430 30.300 0.185 0.000 0.861 37 R HN -0.620 7.717 8.270 0.142 0.018 0.442 38 Y N -3.856 116.422 120.300 -0.037 0.000 2.130 38 Y HA -0.196 4.253 4.550 -0.169 0.000 0.287 38 Y C 0.514 176.317 175.900 -0.161 0.000 1.124 38 Y CA 1.890 59.882 58.100 -0.181 0.000 1.118 38 Y CB 0.565 38.744 38.460 -0.469 0.000 0.994 38 Y HN -0.838 7.647 8.280 0.364 0.013 0.497 39 G N -3.317 105.502 108.800 0.032 0.000 2.683 39 G HA2 0.156 4.090 3.960 -0.044 0.000 0.149 39 G HA3 0.156 4.200 3.960 -0.046 -0.112 0.149 39 G C -1.531 173.367 174.900 -0.003 0.000 1.467 39 G CA 0.259 45.346 45.100 -0.023 0.000 0.806 39 G HN -0.605 7.737 8.290 0.087 0.000 0.709 40 K N 0.391 120.791 120.400 -0.001 0.000 2.501 40 K HA 0.356 4.671 4.320 -0.008 0.000 0.252 40 K C -2.252 174.334 176.600 -0.023 0.000 0.934 40 K CA -1.202 55.079 56.287 -0.009 0.000 0.797 40 K CB 3.582 36.078 32.500 -0.006 0.000 1.270 40 K HN -0.258 7.989 8.250 -0.004 0.000 0.431 41 V N 4.672 124.547 119.914 -0.064 0.000 2.628 41 V HA 0.781 5.062 4.120 -0.086 -0.212 0.306 41 V C -1.462 174.444 176.094 -0.313 0.000 1.045 41 V CA -2.693 59.532 62.300 -0.125 0.000 0.905 41 V CB 2.028 33.800 31.823 -0.086 0.000 0.997 41 V HN 0.200 8.353 8.190 -0.062 0.000 0.436 42 L N 5.870 126.771 121.223 -0.536 0.000 2.617 42 L HA 0.346 3.998 4.340 -1.146 0.000 0.193 42 L C -0.721 175.460 176.870 -1.149 0.000 1.655 42 L CA -1.281 52.858 54.840 -1.168 0.000 3.079 42 L CB -0.175 40.955 42.059 -1.548 0.000 2.896 42 L HN -0.169 7.813 8.230 -0.415 0.000 0.876 43 T N -4.609 109.054 114.554 -1.485 0.000 3.293 43 T HA -0.392 3.799 4.350 -0.264 0.000 0.405 43 T C -0.200 174.208 174.700 -0.488 0.000 0.771 43 T CA 1.708 63.438 62.100 -0.617 0.000 2.106 43 T CB -0.799 68.088 68.868 0.031 0.000 1.671 43 T HN -0.129 6.786 8.240 -2.208 0.000 0.595 44 E N -1.624 118.269 120.200 -0.511 0.000 2.250 44 E HA -0.150 4.055 4.350 -0.241 0.000 0.192 44 E C 1.298 177.854 176.600 -0.073 0.000 0.986 44 E CA 1.381 57.655 56.400 -0.209 0.000 0.849 44 E CB 0.458 30.115 29.700 -0.072 0.000 0.797 44 E HN 0.137 7.888 8.360 -1.005 0.007 0.482 45 H N -2.199 116.973 119.070 0.169 0.000 2.426 45 H HA -0.205 4.690 4.556 0.153 -0.247 0.298 45 H C 1.293 176.610 175.328 -0.019 0.000 1.107 45 H CA 2.238 58.379 56.048 0.155 0.000 1.298 45 H CB -0.687 29.233 29.762 0.263 0.000 1.377 45 H HN 0.033 8.711 8.280 0.663 0.000 0.519 46 V N -7.039 112.248 119.914 -1.045 0.000 3.351 46 V HA -0.002 3.828 4.120 -0.483 0.000 0.364 46 V C -1.919 173.893 176.094 -0.471 0.000 1.219 46 V CA -0.588 61.229 62.300 -0.804 0.000 1.382 46 V CB -2.290 28.740 31.823 -1.320 0.000 1.203 46 V HN -0.341 6.897 8.190 -1.547 0.023 0.448 47 A N -0.512 122.149 122.820 -0.265 0.000 2.904 47 A HA 0.139 4.385 4.320 -0.122 0.000 0.213 47 A C -1.660 175.877 177.584 -0.078 0.000 1.506 47 A CA 0.265 52.213 52.037 -0.148 0.000 1.486 47 A CB 0.564 19.477 19.000 -0.144 0.000 1.093 47 A HN -0.533 7.370 8.150 -0.220 0.116 0.805 48 D N -0.695 119.675 120.400 -0.050 0.000 2.542 48 D HA 0.135 4.767 4.640 -0.013 0.000 0.252 48 D C 0.030 176.324 176.300 -0.010 0.000 1.222 48 D CA -0.488 53.504 54.000 -0.013 0.000 0.895 48 D CB 0.692 41.504 40.800 0.019 0.000 1.207 48 D HN -0.248 8.086 8.370 -0.061 0.000 0.558 49 A N 3.279 126.093 122.820 -0.010 0.000 3.293 49 A HA 0.130 4.445 4.320 -0.008 0.000 0.282 49 A C -0.643 176.939 177.584 -0.003 0.000 1.394 49 A CA -0.214 51.818 52.037 -0.008 0.000 1.118 49 A CB -0.879 18.114 19.000 -0.010 0.000 1.133 49 A HN 0.364 8.508 8.150 -0.011 0.000 0.627 50 E N 1.016 121.215 120.200 -0.000 0.000 2.345 50 E HA -0.075 4.274 4.350 -0.002 0.000 0.271 50 E C -1.823 174.779 176.600 0.003 0.000 1.095 50 E CA 0.607 57.008 56.400 0.001 0.000 0.618 50 E CB 0.644 30.346 29.700 0.003 0.000 1.128 50 E HN -0.267 8.023 8.360 0.001 0.071 0.420 51 L N 2.262 123.484 121.223 -0.001 0.000 2.745 51 L HA -0.092 4.252 4.340 0.005 0.000 0.273 51 L C 0.384 177.248 176.870 -0.009 0.000 1.156 51 L CA 1.065 55.903 54.840 -0.004 0.000 0.982 51 L CB -0.341 41.709 42.059 -0.015 0.000 1.295 51 L HN -0.032 8.196 8.230 -0.003 0.000 0.483 52 E N 8.260 128.459 120.200 -0.001 0.000 2.463 52 E HA 0.003 4.352 4.350 -0.001 0.000 0.248 52 E C -1.129 175.461 176.600 -0.017 0.000 1.106 52 E CA -1.635 54.763 56.400 -0.003 0.000 0.946 52 E CB 0.116 29.822 29.700 0.009 0.000 0.971 52 E HN 0.231 8.596 8.360 0.008 0.000 0.478 53 P HA -0.035 4.362 4.420 -0.039 0.000 0.302 53 P C -0.519 176.768 177.300 -0.022 0.000 1.301 53 P CA -0.441 62.644 63.100 -0.026 0.000 0.745 53 P CB 0.572 32.260 31.700 -0.020 0.000 1.331 54 L N -2.773 118.436 121.223 -0.022 0.000 0.587 54 L HA -0.357 3.974 4.340 -0.015 0.000 0.356 54 L C 0.421 177.281 176.870 -0.016 0.000 0.981 54 L CA 0.453 55.285 54.840 -0.015 0.000 1.223 54 L CB -0.201 41.854 42.059 -0.006 0.000 0.020 54 L HN 0.128 8.343 8.230 -0.025 0.000 0.091 55 G N -0.576 108.220 108.800 -0.005 0.000 2.384 55 G HA2 -0.143 3.825 3.960 0.013 0.000 0.204 55 G HA3 -0.143 3.821 3.960 0.006 0.000 0.204 55 G C -1.328 173.576 174.900 0.007 0.000 1.237 55 G CA -0.530 44.573 45.100 0.005 0.000 1.060 55 G HN -0.065 8.223 8.290 -0.003 0.000 0.514 56 E N 1.844 122.060 120.200 0.028 0.000 2.415 56 E HA -0.160 4.207 4.350 0.029 0.000 0.263 56 E C -0.428 176.177 176.600 0.009 0.000 0.995 56 E CA 0.333 56.755 56.400 0.036 0.000 0.915 56 E CB 0.486 30.238 29.700 0.086 0.000 0.951 56 E HN 0.335 8.723 8.360 0.047 0.000 0.449 57 E N 6.211 126.415 120.200 0.006 0.000 1.964 57 E HA 0.096 4.432 4.350 -0.022 0.000 0.264 57 E C -1.262 175.339 176.600 0.000 0.000 1.120 57 E CA -0.327 56.069 56.400 -0.007 0.000 1.061 57 E CB -0.682 29.015 29.700 -0.005 0.000 1.190 57 E HN 0.380 8.748 8.360 0.012 0.000 0.459 58 A N 2.204 125.022 122.820 -0.003 0.000 2.530 58 A HA 0.241 4.568 4.320 0.012 0.000 0.288 58 A C -1.106 176.471 177.584 -0.010 0.000 1.172 58 A CA -0.662 51.383 52.037 0.015 0.000 0.733 58 A CB 1.629 20.667 19.000 0.063 0.000 1.320 58 A HN -0.353 7.747 8.150 -0.024 0.035 0.419 59 A N 1.062 123.888 122.820 0.011 0.000 2.990 59 A HA 0.213 4.514 4.320 -0.032 0.000 0.282 59 A C -0.116 177.478 177.584 0.016 0.000 1.688 59 A CA -0.350 51.686 52.037 -0.003 0.000 1.391 59 A CB -1.569 17.436 19.000 0.009 0.000 1.112 59 A HN 0.246 8.412 8.150 0.027 0.000 0.588 60 G N -0.229 108.524 108.800 -0.078 0.000 2.400 60 G HA2 0.209 4.304 3.960 0.225 0.000 0.301 60 G HA3 0.209 3.772 3.960 -0.661 0.000 0.301 60 G C -1.676 173.141 174.900 -0.139 0.000 1.154 60 G CA -0.346 44.676 45.100 -0.129 0.000 0.852 60 G HN -0.557 7.606 8.290 -0.148 0.038 0.511 61 G N 0.476 109.309 108.800 0.055 0.000 3.249 61 G HA2 -0.110 3.832 3.960 -0.030 0.000 0.124 61 G HA3 -0.110 3.858 3.960 0.014 0.000 0.124 61 G C -1.283 173.684 174.900 0.112 0.000 1.128 61 G CA 1.151 46.272 45.100 0.034 0.000 1.461 61 G HN -0.021 8.447 8.290 0.297 0.000 0.683 62 D N 1.156 121.605 120.400 0.082 0.000 2.097 62 D HA -0.308 4.369 4.640 0.061 0.000 0.195 62 D C 1.956 178.306 176.300 0.084 0.000 0.989 62 D CA 3.279 57.318 54.000 0.065 0.000 0.827 62 D CB -0.402 40.415 40.800 0.028 0.000 0.966 62 D HN 0.350 8.757 8.370 0.061 0.000 0.456 63 Q N -0.085 119.772 119.800 0.094 0.000 2.135 63 Q HA -0.333 4.005 4.340 -0.003 0.000 0.204 63 Q C 2.631 178.660 176.000 0.049 0.000 0.981 63 Q CA 3.469 59.302 55.803 0.050 0.000 0.856 63 Q CB -0.648 28.109 28.738 0.032 0.000 0.902 63 Q HN 0.400 8.732 8.270 0.103 0.000 0.425 64 F N -1.556 118.380 119.950 -0.023 0.000 2.186 64 F HA -0.263 4.235 4.527 -0.047 0.000 0.299 64 F C 2.279 178.042 175.800 -0.062 0.000 1.090 64 F CA 3.658 61.631 58.000 -0.044 0.000 1.307 64 F CB -0.265 38.707 39.000 -0.047 0.000 1.019 64 F HN -0.215 8.245 8.300 0.429 0.097 0.489 65 I N -0.250 120.401 120.570 0.135 0.000 2.208 65 I HA -0.679 3.476 4.170 -0.025 0.000 0.245 65 I C 1.715 177.825 176.117 -0.012 0.000 1.097 65 I CA 4.835 66.151 61.300 0.026 0.000 1.363 65 I CB -0.293 37.730 38.000 0.038 0.000 1.051 65 I HN -0.096 8.125 8.210 0.173 0.093 0.413 66 H N -0.548 118.480 119.070 -0.071 0.000 2.389 66 H HA -0.297 4.207 4.556 -0.088 0.000 0.299 66 H C 2.464 177.734 175.328 -0.096 0.000 1.081 66 H CA 4.391 60.383 56.048 -0.093 0.000 1.345 66 H CB 0.440 30.131 29.762 -0.117 0.000 1.393 66 H HN -0.502 7.859 8.280 0.134 0.000 0.520 67 E N -0.604 119.580 120.200 -0.027 0.000 2.106 67 E HA -0.354 3.954 4.350 -0.070 0.000 0.192 67 E C 2.326 178.816 176.600 -0.184 0.000 0.984 67 E CA 3.225 59.553 56.400 -0.120 0.000 0.806 67 E CB -0.174 29.386 29.700 -0.234 0.000 0.750 67 E HN -0.461 7.810 8.360 -0.007 0.085 0.458 68 Q N -0.734 118.937 119.800 -0.215 0.000 2.119 68 Q HA -0.273 3.784 4.340 -0.472 0.000 0.201 68 Q C 2.389 178.205 176.000 -0.306 0.000 0.972 68 Q CA 3.198 58.764 55.803 -0.395 0.000 0.847 68 Q CB -0.309 28.161 28.738 -0.446 0.000 0.903 68 Q HN 0.205 8.382 8.270 -0.155 0.000 0.433 69 A N 0.183 122.952 122.820 -0.085 0.000 1.930 69 A HA -0.162 4.505 4.320 0.579 0.000 0.217 69 A C 1.757 179.356 177.584 0.025 0.000 1.175 69 A CA 2.725 54.836 52.037 0.124 0.000 0.627 69 A CB -0.540 18.435 19.000 -0.041 0.000 0.815 69 A HN -0.577 7.490 8.150 -0.138 0.000 0.443 70 L N -2.116 119.048 121.223 -0.098 0.000 2.093 70 L HA -0.347 3.947 4.340 -0.076 0.000 0.208 70 L C 2.376 179.242 176.870 -0.008 0.000 1.085 70 L CA 3.037 57.835 54.840 -0.070 0.000 0.755 70 L CB -1.122 40.892 42.059 -0.075 0.000 0.904 70 L HN -0.407 7.731 8.230 -0.154 0.000 0.435 71 N N -0.853 117.819 118.700 -0.046 0.000 2.188 71 N HA -0.204 4.686 4.740 -0.016 -0.160 0.184 71 N C 2.264 177.838 175.510 0.106 0.000 1.018 71 N CA 3.310 56.336 53.050 -0.040 0.000 0.858 71 N CB 0.225 38.610 38.487 -0.171 0.000 0.989 71 N HN -0.443 7.871 8.380 -0.111 0.000 0.426 72 W N -0.980 120.401 121.300 0.136 0.000 2.418 72 W HA -0.028 4.726 4.660 0.157 0.000 0.292 72 W C 2.162 178.825 176.519 0.240 0.000 1.213 72 W CA 1.356 58.839 57.345 0.230 0.000 1.283 72 W CB -0.422 29.292 29.460 0.424 0.000 1.119 72 W HN -0.446 7.854 8.180 0.201 0.000 0.542 73 L N -2.377 119.067 121.223 0.367 0.000 2.201 73 L HA -0.399 4.072 4.340 0.219 0.000 0.212 73 L C 1.238 178.185 176.870 0.128 0.000 1.105 73 L CA 2.616 57.558 54.840 0.171 0.000 0.775 73 L CB -0.252 41.801 42.059 -0.010 0.000 0.913 73 L HN -0.579 7.835 8.230 0.307 0.000 0.440 74 Q N -3.816 116.056 119.800 0.120 0.000 2.096 74 Q HA -0.343 4.029 4.340 0.054 0.000 0.204 74 Q C 1.317 177.374 176.000 0.095 0.000 0.982 74 Q CA 2.447 58.300 55.803 0.082 0.000 0.850 74 Q CB 0.405 29.181 28.738 0.064 0.000 0.901 74 Q HN -0.580 7.651 8.270 0.135 0.121 0.422 75 Q N -4.234 115.650 119.800 0.139 0.000 2.302 75 Q HA -0.058 4.338 4.340 0.092 0.000 0.202 75 Q C 0.574 176.646 176.000 0.121 0.000 0.936 75 Q CA 0.594 56.472 55.803 0.125 0.000 0.886 75 Q CB 0.367 29.194 28.738 0.148 0.000 0.986 75 Q HN -0.744 7.631 8.270 0.187 0.007 0.487 76 A N 1.376 124.295 122.820 0.164 0.000 2.513 76 A HA -0.283 4.174 4.320 0.131 -0.059 0.274 76 A C -0.872 176.774 177.584 0.103 0.000 1.115 76 A CA 0.910 53.039 52.037 0.154 0.000 0.792 76 A CB -0.576 18.569 19.000 0.241 0.000 1.053 76 A HN -0.374 7.821 8.150 0.212 0.082 0.515 77 D N 2.810 123.254 120.400 0.073 0.000 2.224 77 D HA -0.120 4.556 4.640 0.060 0.000 0.205 77 D C -0.280 176.067 176.300 0.079 0.000 0.965 77 D CA 2.621 56.656 54.000 0.057 0.000 0.852 77 D CB 1.262 42.076 40.800 0.022 0.000 0.947 77 D HN -0.193 8.214 8.370 0.062 0.000 0.494 78 V N -3.751 116.219 119.914 0.092 0.000 2.971 78 V HA 0.354 4.699 4.120 0.171 -0.123 0.309 78 V C -2.636 173.563 176.094 0.174 0.000 1.130 78 V CA -1.754 60.638 62.300 0.154 0.000 0.964 78 V CB 4.221 36.137 31.823 0.156 0.000 1.029 78 V HN -0.557 7.656 8.190 0.085 0.028 0.427 79 V N 7.162 127.173 119.914 0.160 0.000 2.555 79 V HA 0.542 4.903 4.120 0.170 -0.139 0.302 79 V C -2.016 174.120 176.094 0.071 0.000 1.038 79 V CA -1.487 60.879 62.300 0.111 0.000 0.887 79 V CB 2.676 34.497 31.823 -0.003 0.000 0.991 79 V HN 0.267 8.556 8.190 0.165 0.000 0.434 80 V N 6.094 126.026 119.914 0.030 0.000 2.638 80 V HA 0.298 4.407 4.120 -0.215 -0.119 0.306 80 V C -2.627 173.302 176.094 -0.276 0.000 1.052 80 V CA -2.331 59.885 62.300 -0.141 0.000 0.885 80 V CB 3.973 35.728 31.823 -0.113 0.000 0.999 80 V HN 0.873 9.122 8.190 0.098 0.000 0.424 81 A N 7.430 130.060 122.820 -0.316 0.000 2.374 81 A HA 0.639 4.739 4.320 -0.724 -0.215 0.317 81 A C -2.094 175.275 177.584 -0.358 0.000 1.094 81 A CA -1.979 49.807 52.037 -0.418 0.000 0.765 81 A CB 3.502 22.381 19.000 -0.201 0.000 1.268 81 A HN 0.634 8.518 8.150 -0.256 0.113 0.438 82 E N 2.065 122.008 120.200 -0.427 0.000 2.580 82 E HA 0.297 4.726 4.350 -0.083 -0.129 0.248 82 E C -1.307 175.322 176.600 0.048 0.000 1.018 82 E CA -0.242 56.060 56.400 -0.163 0.000 0.775 82 E CB 1.877 31.484 29.700 -0.154 0.000 1.378 82 E HN 0.058 8.017 8.360 -0.668 0.000 0.401 83 V N 3.806 123.840 119.914 0.200 0.000 2.577 83 V HA 0.359 4.602 4.120 0.205 0.000 0.303 83 V C -0.090 176.168 176.094 0.274 0.000 1.042 83 V CA -1.376 61.066 62.300 0.237 0.000 0.872 83 V CB 2.679 34.623 31.823 0.201 0.000 0.998 83 V HN 0.299 8.635 8.190 0.243 0.000 0.423 84 T N 1.647 116.263 114.554 0.103 0.000 3.023 84 T HA -0.136 4.004 4.350 -0.504 -0.092 0.266 84 T C -0.401 174.120 174.700 -0.297 0.000 1.093 84 T CA 0.809 62.759 62.100 -0.251 0.000 1.129 84 T CB 0.360 69.091 68.868 -0.228 0.000 0.899 84 T HN 0.468 8.790 8.240 0.135 0.000 0.491 85 Q N -2.267 117.604 119.800 0.118 0.000 2.433 85 Q HA 0.324 4.887 4.340 0.372 0.000 0.279 85 Q C -2.444 173.783 176.000 0.378 0.000 1.105 85 Q CA -3.981 51.991 55.803 0.282 0.000 0.815 85 Q CB 1.234 30.049 28.738 0.128 0.000 1.403 85 Q HN -0.530 7.795 8.270 0.147 0.033 0.435 86 P HA -0.017 4.468 4.420 0.108 0.000 0.263 86 P C -1.224 176.148 177.300 0.120 0.000 1.247 86 P CA 0.216 63.405 63.100 0.148 0.000 0.876 86 P CB 0.018 31.764 31.700 0.077 0.000 0.928 87 S N 5.139 120.909 115.700 0.117 0.000 2.442 87 S HA 0.192 4.723 4.470 0.101 0.000 0.297 87 S C 0.624 175.278 174.600 0.091 0.000 1.131 87 S CA -0.968 57.295 58.200 0.106 0.000 1.092 87 S CB 1.877 65.149 63.200 0.119 0.000 0.998 87 S HN -0.143 8.242 8.310 0.125 0.000 0.478 88 L N 6.325 127.599 121.223 0.086 0.000 2.017 88 L HA -0.180 4.211 4.340 0.085 0.000 0.208 88 L C 0.963 177.901 176.870 0.114 0.000 1.073 88 L CA 2.754 57.648 54.840 0.089 0.000 0.745 88 L CB -0.000 42.104 42.059 0.075 0.000 0.894 88 L HN 0.732 9.012 8.230 0.082 0.000 0.432 89 G N -3.340 105.520 108.800 0.100 0.000 2.418 89 G HA2 -0.280 3.732 3.960 0.086 0.000 0.217 89 G HA3 -0.280 3.732 3.960 0.086 0.000 0.217 89 G C 1.407 176.383 174.900 0.128 0.000 1.158 89 G CA 1.948 47.108 45.100 0.101 0.000 0.771 89 G HN 0.549 8.893 8.290 0.090 0.000 0.545 90 V N 2.791 122.775 119.914 0.116 0.000 2.427 90 V HA -0.176 4.270 4.120 0.098 -0.267 0.248 90 V C 2.572 178.714 176.094 0.079 0.000 1.051 90 V CA 2.900 65.258 62.300 0.097 0.000 1.048 90 V CB -0.336 31.540 31.823 0.089 0.000 0.666 90 V HN -0.423 7.834 8.190 0.113 0.000 0.456 91 G N -0.381 108.471 108.800 0.088 0.000 2.422 91 G HA2 -0.340 3.638 3.960 0.030 0.000 0.218 91 G HA3 -0.340 3.655 3.960 0.058 0.000 0.218 91 G C 0.800 175.737 174.900 0.061 0.000 1.146 91 G CA 2.208 47.343 45.100 0.058 0.000 0.769 91 G HN 0.095 8.343 8.290 0.098 0.101 0.547 92 Y N 2.307 122.603 120.300 -0.006 0.000 2.181 92 Y HA -0.410 4.134 4.550 -0.009 0.000 0.288 92 Y C 1.684 177.557 175.900 -0.045 0.000 1.146 92 Y CA 3.160 61.257 58.100 -0.006 0.000 1.164 92 Y CB 0.170 38.653 38.460 0.037 0.000 0.982 92 Y HN -0.473 7.943 8.280 0.242 0.010 0.515 93 E N -0.936 119.392 120.200 0.214 0.000 2.077 93 E HA -0.450 3.951 4.350 0.085 0.000 0.193 93 E C 2.473 179.017 176.600 -0.093 0.000 0.989 93 E CA 3.048 59.474 56.400 0.044 0.000 0.800 93 E CB -0.348 29.341 29.700 -0.018 0.000 0.746 93 E HN -0.684 7.731 8.360 0.217 0.076 0.452 94 L N -0.958 120.204 121.223 -0.103 0.000 2.046 94 L HA -0.291 3.912 4.340 -0.229 0.000 0.208 94 L C 2.073 178.790 176.870 -0.256 0.000 1.077 94 L CA 3.436 58.157 54.840 -0.198 0.000 0.747 94 L CB -0.438 41.523 42.059 -0.164 0.000 0.896 94 L HN -0.258 7.866 8.230 -0.044 0.080 0.432 95 G N -2.443 106.226 108.800 -0.219 0.000 2.418 95 G HA2 -0.390 3.426 3.960 -0.240 0.000 0.217 95 G HA3 -0.390 3.406 3.960 -0.273 0.000 0.217 95 G C 0.929 175.683 174.900 -0.243 0.000 1.158 95 G CA 1.874 46.825 45.100 -0.249 0.000 0.771 95 G HN -0.244 7.859 8.290 -0.174 0.082 0.545 96 R N 1.815 122.176 120.500 -0.233 0.000 2.115 96 R HA -0.252 3.986 4.340 -0.169 0.000 0.230 96 R C 1.869 178.077 176.300 -0.153 0.000 1.111 96 R CA 2.725 58.723 56.100 -0.171 0.000 0.976 96 R CB -0.149 30.089 30.300 -0.104 0.000 0.870 96 R HN -0.289 7.842 8.270 -0.231 0.000 0.445 97 A N -0.671 122.040 122.820 -0.181 0.000 1.933 97 A HA -0.284 3.953 4.320 -0.138 0.000 0.218 97 A C 1.998 179.476 177.584 -0.178 0.000 1.175 97 A CA 3.085 55.017 52.037 -0.175 0.000 0.628 97 A CB -0.429 18.448 19.000 -0.204 0.000 0.814 97 A HN -0.034 7.892 8.150 -0.197 0.105 0.444 98 V N -1.874 117.901 119.914 -0.232 0.000 2.591 98 V HA -0.452 3.540 4.120 -0.213 0.000 0.249 98 V C 1.730 177.737 176.094 -0.144 0.000 1.053 98 V CA 3.699 65.867 62.300 -0.220 0.000 1.068 98 V CB 0.012 31.664 31.823 -0.286 0.000 0.689 98 V HN -0.471 7.562 8.190 -0.261 0.000 0.462 99 A N -1.462 121.277 122.820 -0.135 0.000 1.930 99 A HA -0.173 4.093 4.320 -0.089 0.000 0.215 99 A C 0.976 178.516 177.584 -0.073 0.000 1.176 99 A CA 2.656 54.634 52.037 -0.098 0.000 0.632 99 A CB 0.019 18.957 19.000 -0.102 0.000 0.819 99 A HN -0.608 7.447 8.150 -0.157 0.000 0.445 100 L N -2.003 119.175 121.223 -0.075 0.000 2.130 100 L HA 0.126 4.444 4.340 -0.037 0.000 0.200 100 L C 1.018 177.866 176.870 -0.036 0.000 1.075 100 L CA 1.320 56.131 54.840 -0.048 0.000 0.768 100 L CB 0.354 42.386 42.059 -0.044 0.000 0.933 100 L HN 0.210 8.279 8.230 -0.095 0.104 0.451 101 G N -3.142 105.630 108.800 -0.046 0.000 3.329 101 G HA2 0.007 3.964 3.960 -0.006 0.000 0.180 101 G HA3 0.007 3.957 3.960 -0.016 0.000 0.180 101 G C -1.644 173.233 174.900 -0.038 0.000 1.640 101 G CA -0.153 44.932 45.100 -0.025 0.000 1.018 101 G HN -0.182 7.955 8.290 -0.068 0.112 0.581 102 K N -2.976 117.403 120.400 -0.035 0.000 3.172 102 K HA 0.216 4.486 4.320 -0.084 0.000 0.237 102 K C -2.495 174.068 176.600 -0.061 0.000 2.324 102 K CA 0.058 56.311 56.287 -0.056 0.000 1.521 102 K CB 1.141 33.620 32.500 -0.036 0.000 2.603 102 K HN 0.071 8.311 8.250 -0.016 0.000 0.537 103 P HA 0.079 4.677 4.420 -0.049 -0.208 0.271 103 P C -1.698 175.707 177.300 0.174 0.000 1.380 103 P CA 0.037 63.219 63.100 0.136 0.000 0.992 103 P CB -0.868 31.074 31.700 0.404 0.000 1.230 104 I N 4.153 124.777 120.570 0.091 0.000 2.562 104 I HA 0.587 4.927 4.170 0.038 -0.147 0.301 104 I C -1.354 174.912 176.117 0.247 0.000 1.003 104 I CA -2.911 58.414 61.300 0.041 0.000 1.127 104 I CB 3.226 40.993 38.000 -0.389 0.000 1.304 104 I HN 0.269 8.408 8.210 0.045 0.098 0.446 105 L N 3.138 124.419 121.223 0.098 0.000 2.381 105 L HA 0.810 5.288 4.340 -0.063 -0.176 0.268 105 L C -1.633 175.225 176.870 -0.021 0.000 0.997 105 L CA -1.796 52.989 54.840 -0.092 0.000 0.818 105 L CB 3.748 45.462 42.059 -0.574 0.000 1.310 105 L HN 0.383 8.623 8.230 0.017 0.000 0.416 106 C N 4.750 124.013 119.300 -0.062 0.000 2.482 106 C HA 0.174 4.731 4.460 0.008 -0.093 0.317 106 C C -2.733 172.256 174.990 -0.002 0.000 1.197 106 C CA -1.410 57.614 59.018 0.010 0.000 1.432 106 C CB 3.207 31.011 27.740 0.107 0.000 2.062 106 C HN 0.923 9.022 8.230 -0.218 0.000 0.471 107 L N 7.508 128.777 121.223 0.077 0.000 2.324 107 L HA 0.799 5.553 4.340 0.297 -0.236 0.274 107 L C -1.971 175.208 176.870 0.516 0.000 1.012 107 L CA -0.891 54.101 54.840 0.253 0.000 0.859 107 L CB 2.243 44.300 42.059 -0.004 0.000 1.224 107 L HN 0.302 8.466 8.230 0.039 0.089 0.429 108 F N 5.650 125.755 119.950 0.259 0.000 2.458 108 F HA 0.661 5.540 4.527 0.133 -0.272 0.336 108 F C -1.678 174.082 175.800 -0.067 0.000 1.114 108 F CA -3.432 54.635 58.000 0.112 0.000 0.987 108 F CB 4.154 43.183 39.000 0.048 0.000 1.130 108 F HN 0.578 9.156 8.300 0.464 0.000 0.458 109 R N 7.187 127.160 120.500 -0.879 0.000 2.296 109 R HA 0.413 4.504 4.340 -0.830 -0.249 0.323 109 R C -0.679 175.242 176.300 -0.632 0.000 1.067 109 R CA -2.164 53.418 56.100 -0.864 0.000 0.946 109 R CB 0.624 30.407 30.300 -0.862 0.000 0.991 109 R HN 0.229 7.877 8.270 -1.035 0.000 0.448 110 P HA 0.059 4.447 4.420 -0.054 0.000 0.247 110 P C -0.855 176.362 177.300 -0.138 0.000 1.225 110 P CA 0.531 63.551 63.100 -0.133 0.000 0.768 110 P CB 0.030 31.700 31.700 -0.049 0.000 1.020 111 Q N -2.849 116.824 119.800 -0.211 0.000 2.057 111 Q HA 0.125 4.402 4.340 -0.105 0.000 0.216 111 Q C -0.003 175.894 176.000 -0.173 0.000 0.788 111 Q CA -0.068 55.644 55.803 -0.152 0.000 1.053 111 Q CB 0.239 28.902 28.738 -0.125 0.000 1.210 111 Q HN -0.168 7.811 8.270 -0.308 0.105 0.455 112 S N 0.236 115.782 115.700 -0.256 0.000 2.436 112 S HA -0.116 4.241 4.470 -0.189 0.000 0.228 112 S C 0.470 174.994 174.600 -0.126 0.000 1.014 112 S CA 1.291 59.353 58.200 -0.228 0.000 0.950 112 S CB 0.504 63.488 63.200 -0.359 0.000 0.784 112 S HN -0.354 7.749 8.310 -0.345 0.000 0.504 113 G N -0.836 107.908 108.800 -0.094 0.000 2.612 113 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.200 113 G HA3 -0.283 3.664 3.960 -0.023 0.000 0.200 113 G C -0.228 174.687 174.900 0.026 0.000 1.053 113 G CA -0.229 44.855 45.100 -0.027 0.000 0.707 113 G HN 0.226 8.420 8.290 -0.120 0.024 0.497 114 R N 0.286 120.824 120.500 0.062 0.000 2.519 114 R HA 0.352 4.765 4.340 0.122 0.000 0.244 114 R C -1.252 175.241 176.300 0.321 0.000 1.241 114 R CA -0.149 56.058 56.100 0.178 0.000 1.120 114 R CB 1.359 31.804 30.300 0.241 0.000 1.333 114 R HN -0.080 8.136 8.270 0.008 0.059 0.587 115 V N -2.012 118.093 119.914 0.318 0.000 3.178 115 V HA 0.183 4.619 4.120 0.527 0.000 0.302 115 V C -1.796 174.214 176.094 -0.141 0.000 1.262 115 V CA -1.525 60.907 62.300 0.219 0.000 1.030 115 V CB 3.598 35.485 31.823 0.106 0.000 1.074 115 V HN -0.049 8.277 8.190 0.226 0.000 0.438 116 L N 3.440 124.429 121.223 -0.391 0.000 2.360 116 L HA 0.170 4.192 4.340 -0.530 0.000 0.276 116 L C -0.046 176.711 176.870 -0.188 0.000 1.121 116 L CA -0.162 54.413 54.840 -0.442 0.000 0.845 116 L CB 0.222 41.992 42.059 -0.481 0.000 1.143 116 L HN 0.214 8.277 8.230 -0.279 0.000 0.452 117 S N 3.123 118.740 115.700 -0.140 0.000 2.606 117 S HA -0.066 4.371 4.470 -0.055 0.000 0.257 117 S C 0.895 175.459 174.600 -0.060 0.000 1.327 117 S CA -0.270 57.886 58.200 -0.072 0.000 0.984 117 S CB 1.397 64.568 63.200 -0.048 0.000 0.941 117 S HN -0.040 8.172 8.310 -0.162 0.000 0.576 118 A N 0.716 123.514 122.820 -0.037 0.000 1.940 118 A HA -0.265 4.037 4.320 -0.031 0.000 0.219 118 A C 2.350 179.920 177.584 -0.024 0.000 1.176 118 A CA 3.285 55.305 52.037 -0.028 0.000 0.631 118 A CB -0.611 18.378 19.000 -0.019 0.000 0.814 118 A HN 0.740 8.872 8.150 -0.030 0.000 0.446 119 M N -1.472 118.115 119.600 -0.021 0.000 2.117 119 M HA -0.245 4.229 4.480 -0.009 0.000 0.262 119 M C 1.505 177.806 176.300 0.001 0.000 1.065 119 M CA 2.405 57.697 55.300 -0.012 0.000 1.114 119 M CB -0.599 31.992 32.600 -0.015 0.000 1.361 119 M HN 0.027 8.291 8.290 -0.024 0.011 0.408 120 I N -1.630 118.932 120.570 -0.014 0.000 2.202 120 I HA -0.470 3.745 4.170 0.074 0.000 0.242 120 I C 2.320 178.430 176.117 -0.012 0.000 1.091 120 I CA 2.209 63.513 61.300 0.006 0.000 1.368 120 I CB -1.106 36.855 38.000 -0.065 0.000 1.058 120 I HN -0.554 7.635 8.210 -0.035 0.000 0.410 121 R N -1.027 119.440 120.500 -0.056 0.000 2.081 121 R HA -0.296 3.981 4.340 -0.105 0.000 0.235 121 R C 2.766 179.044 176.300 -0.038 0.000 1.131 121 R CA 3.317 59.376 56.100 -0.068 0.000 0.960 121 R CB -0.304 29.961 30.300 -0.059 0.000 0.856 121 R HN 0.202 8.435 8.270 -0.062 0.000 0.436 122 G N -2.717 106.077 108.800 -0.011 0.000 2.408 122 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.217 122 G HA3 -0.126 3.837 3.960 0.004 0.000 0.217 122 G C -0.066 174.859 174.900 0.041 0.000 1.150 122 G CA 0.907 46.010 45.100 0.005 0.000 0.776 122 G HN -0.097 8.185 8.290 -0.013 0.000 0.542 123 A N 1.444 124.318 122.820 0.090 0.000 1.940 123 A HA -0.274 4.129 4.320 0.139 0.000 0.219 123 A C 0.507 178.293 177.584 0.337 0.000 1.176 123 A CA 1.817 53.986 52.037 0.220 0.000 0.631 123 A CB 0.029 19.229 19.000 0.334 0.000 0.814 123 A HN -0.533 7.560 8.150 0.072 0.100 0.446 124 A N -2.775 120.086 122.820 0.068 0.000 2.981 124 A HA -0.087 4.109 4.320 -0.207 0.000 0.280 124 A C -0.661 176.899 177.584 -0.039 0.000 1.743 124 A CA -0.533 51.389 52.037 -0.192 0.000 1.430 124 A CB -1.337 17.369 19.000 -0.488 0.000 1.085 124 A HN -0.639 7.498 8.150 -0.004 0.010 0.597 125 D N 2.395 122.827 120.400 0.055 0.000 2.312 125 D HA -0.164 4.489 4.640 0.021 0.000 0.211 125 D C 1.033 177.373 176.300 0.066 0.000 0.964 125 D CA 0.492 54.520 54.000 0.046 0.000 0.877 125 D CB 0.439 41.273 40.800 0.057 0.000 0.924 125 D HN -0.222 8.190 8.370 0.131 0.037 0.515 126 G N -2.292 106.556 108.800 0.080 0.000 2.213 126 G HA2 -0.386 3.865 3.960 0.106 0.000 0.226 126 G HA3 -0.386 3.670 3.960 0.161 0.000 0.226 126 G C 0.641 175.668 174.900 0.212 0.000 0.992 126 G CA 0.215 45.400 45.100 0.142 0.000 0.632 126 G HN -0.359 7.925 8.290 0.057 0.040 0.511 127 S N 2.116 117.916 115.700 0.166 0.000 2.355 127 S HA -0.291 4.160 4.470 -0.032 0.000 0.210 127 S C 0.451 174.906 174.600 -0.241 0.000 1.035 127 S CA 3.373 61.579 58.200 0.011 0.000 1.011 127 S CB 0.510 63.715 63.200 0.008 0.000 1.000 127 S HN -0.251 8.323 8.310 0.141 -0.180 0.423 128 R N -5.259 115.045 120.500 -0.327 0.000 2.446 128 R HA 0.175 3.367 4.340 -1.914 0.000 0.254 128 R C -1.211 174.864 176.300 -0.376 0.000 0.918 128 R CA -0.819 54.804 56.100 -0.795 0.000 1.069 128 R CB 1.205 31.247 30.300 -0.430 0.000 1.194 128 R HN -0.602 7.581 8.270 -0.145 0.000 0.534 129 F N 1.749 121.561 119.950 -0.229 0.000 2.411 129 F HA 0.702 5.410 4.527 -0.092 -0.237 0.352 129 F C -2.068 173.702 175.800 -0.050 0.000 1.123 129 F CA -3.193 54.744 58.000 -0.105 0.000 1.044 129 F CB 1.970 40.917 39.000 -0.089 0.000 1.135 129 F HN -0.808 7.529 8.300 0.061 0.000 0.461 130 Q N 7.098 126.871 119.800 -0.045 0.000 2.330 130 Q HA 0.365 4.544 4.340 -0.269 0.000 0.269 130 Q C -2.330 173.344 176.000 -0.544 0.000 1.022 130 Q CA -2.135 53.475 55.803 -0.321 0.000 0.796 130 Q CB 3.625 32.165 28.738 -0.331 0.000 1.271 130 Q HN 0.511 8.920 8.270 0.232 0.000 0.450 131 V N 5.261 124.894 119.914 -0.468 0.000 2.293 131 V HA 0.411 4.556 4.120 -0.295 -0.202 0.275 131 V C -0.676 175.452 176.094 0.057 0.000 1.021 131 V CA -0.994 61.129 62.300 -0.295 0.000 0.815 131 V CB 0.102 31.718 31.823 -0.345 0.000 1.025 131 V HN 0.302 8.278 8.190 -0.356 0.000 0.448 132 W N 7.553 128.847 121.300 -0.010 0.000 2.449 132 W HA 0.184 4.860 4.660 0.026 0.000 0.331 132 W C -1.382 175.204 176.519 0.113 0.000 1.119 132 W CA -2.707 54.662 57.345 0.040 0.000 1.240 132 W CB 1.974 31.457 29.460 0.037 0.000 1.251 132 W HN 0.742 8.924 8.180 0.004 0.000 0.576 133 D N 0.182 120.775 120.400 0.321 0.000 2.317 133 D HA 0.463 5.529 4.640 0.250 -0.276 0.234 133 D C -1.138 175.277 176.300 0.191 0.000 1.112 133 D CA -1.409 52.720 54.000 0.215 0.000 0.840 133 D CB 1.080 41.952 40.800 0.121 0.000 1.078 133 D HN 0.004 8.533 8.370 0.265 0.000 0.486 134 Y N 0.104 120.434 120.300 0.051 0.000 2.328 134 Y HA 0.335 4.891 4.550 0.010 0.000 0.336 134 Y C -2.373 173.510 175.900 -0.028 0.000 0.960 134 Y CA -1.853 56.256 58.100 0.016 0.000 1.134 134 Y CB 1.850 40.332 38.460 0.036 0.000 1.166 134 Y HN -0.373 8.023 8.280 0.193 0.000 0.464 135 A N 6.341 129.104 122.820 -0.095 0.000 2.621 135 A HA 0.112 4.244 4.320 -0.312 0.000 0.329 135 A C -0.169 177.374 177.584 -0.069 0.000 1.458 135 A CA -1.315 50.622 52.037 -0.166 0.000 1.052 135 A CB -0.580 18.362 19.000 -0.097 0.000 1.142 135 A HN 0.567 8.729 8.150 0.020 0.000 0.523 136 E N 3.237 123.374 120.200 -0.105 0.000 3.361 136 E HA -0.516 3.874 4.350 0.068 0.000 0.443 136 E C 1.251 177.926 176.600 0.125 0.000 1.573 136 E CA 2.604 59.022 56.400 0.031 0.000 1.190 136 E CB -1.421 28.270 29.700 -0.015 0.000 1.374 136 E HN 0.108 8.275 8.360 -0.322 0.000 0.442 137 G N -1.252 107.585 108.800 0.062 0.000 2.653 137 G HA2 -0.180 3.812 3.960 0.053 0.000 0.212 137 G HA3 -0.180 3.798 3.960 0.030 0.000 0.212 137 G C -0.104 174.837 174.900 0.069 0.000 1.138 137 G CA 1.140 46.273 45.100 0.054 0.000 0.782 137 G HN 0.340 8.647 8.290 0.029 0.000 0.535 138 E N -1.488 118.780 120.200 0.114 0.000 2.479 138 E HA 0.069 4.457 4.350 0.064 0.000 0.193 138 E C 0.998 177.700 176.600 0.171 0.000 1.049 138 E CA -0.091 56.379 56.400 0.117 0.000 0.870 138 E CB -0.030 29.730 29.700 0.100 0.000 0.944 138 E HN -0.581 7.618 8.360 0.131 0.239 0.492 139 V N 0.635 120.674 119.914 0.209 0.000 2.407 139 V HA -0.456 3.538 4.120 -0.210 0.000 0.248 139 V C 0.401 176.444 176.094 -0.085 0.000 1.055 139 V CA 4.523 66.786 62.300 -0.061 0.000 1.049 139 V CB 0.299 31.996 31.823 -0.209 0.000 0.662 139 V HN -0.195 8.083 8.190 0.251 0.063 0.455 140 E N -2.645 117.538 120.200 -0.028 0.000 2.106 140 E HA -0.345 3.962 4.350 -0.072 0.000 0.192 140 E C 1.918 178.510 176.600 -0.015 0.000 0.984 140 E CA 3.137 59.514 56.400 -0.038 0.000 0.806 140 E CB -1.028 28.659 29.700 -0.023 0.000 0.750 140 E HN 0.132 8.481 8.360 0.008 0.016 0.458 141 T N 2.581 117.139 114.554 0.007 0.000 2.746 141 T HA -0.304 4.047 4.350 0.002 0.000 0.267 141 T C 2.043 176.757 174.700 0.022 0.000 1.039 141 T CA 3.867 65.970 62.100 0.006 0.000 1.142 141 T CB -0.471 68.395 68.868 -0.003 0.000 0.866 141 T HN -0.191 7.975 8.240 0.018 0.085 0.444 142 M N 1.421 121.057 119.600 0.060 0.000 2.175 142 M HA -0.240 4.319 4.480 0.131 0.000 0.264 142 M C 2.082 178.545 176.300 0.271 0.000 1.063 142 M CA 3.254 58.666 55.300 0.187 0.000 1.119 142 M CB -0.288 32.454 32.600 0.237 0.000 1.377 142 M HN -0.281 8.041 8.290 0.053 0.000 0.415 143 L N -0.443 120.826 121.223 0.076 0.000 2.109 143 L HA -0.384 3.985 4.340 0.047 0.000 0.207 143 L C 1.663 178.529 176.870 -0.006 0.000 1.086 143 L CA 3.603 58.432 54.840 -0.019 0.000 0.760 143 L CB -0.656 41.291 42.059 -0.187 0.000 0.910 143 L HN -0.221 7.934 8.230 0.005 0.079 0.437 144 D N -0.733 119.684 120.400 0.029 0.000 2.149 144 D HA -0.241 4.429 4.640 0.050 0.000 0.201 144 D C 2.841 179.227 176.300 0.144 0.000 0.972 144 D CA 4.207 58.245 54.000 0.064 0.000 0.835 144 D CB 0.008 40.833 40.800 0.041 0.000 0.966 144 D HN 0.062 8.444 8.370 0.020 0.000 0.476 145 R N -0.950 119.646 120.500 0.160 0.000 2.115 145 R HA -0.217 4.189 4.340 0.111 0.000 0.226 145 R C 2.322 178.874 176.300 0.420 0.000 1.100 145 R CA 3.050 59.249 56.100 0.166 0.000 0.980 145 R CB 0.251 30.513 30.300 -0.063 0.000 0.875 145 R HN -0.082 8.268 8.270 0.133 0.000 0.445 146 Y N 1.659 122.266 120.300 0.512 0.000 2.242 146 Y HA -0.324 4.594 4.550 0.613 0.000 0.291 146 Y C 1.698 177.877 175.900 0.464 0.000 1.137 146 Y CA 3.139 61.542 58.100 0.505 0.000 1.181 146 Y CB 0.020 38.651 38.460 0.284 0.000 0.989 146 Y HN -0.209 8.459 8.280 0.647 0.000 0.527 147 F N -2.398 117.487 119.950 -0.109 0.000 2.293 147 F HA -0.146 4.050 4.527 -0.551 0.000 0.297 147 F C 2.132 177.935 175.800 0.005 0.000 1.089 147 F CA 0.696 58.501 58.000 -0.326 0.000 1.377 147 F CB -0.225 38.436 39.000 -0.564 0.000 1.051 147 F HN -0.264 8.241 8.300 0.341 0.000 0.511 148 E N 1.041 121.394 120.200 0.254 0.000 2.107 148 E HA -0.288 4.193 4.350 0.218 0.000 0.191 148 E C 1.898 178.576 176.600 0.131 0.000 0.982 148 E CA 2.951 59.466 56.400 0.191 0.000 0.809 148 E CB 0.046 29.833 29.700 0.145 0.000 0.756 148 E HN -0.137 8.379 8.360 0.260 0.000 0.459 149 A N -1.288 121.612 122.820 0.134 0.000 2.014 149 A HA -0.140 4.201 4.320 0.034 0.000 0.218 149 A C 2.259 179.834 177.584 -0.015 0.000 1.163 149 A CA 2.593 54.669 52.037 0.065 0.000 0.652 149 A CB -0.671 18.413 19.000 0.140 0.000 0.808 149 A HN 0.193 8.347 8.150 0.192 0.111 0.449 150 Y N -0.498 119.744 120.300 -0.097 0.000 2.286 150 Y HA -0.203 4.232 4.550 -0.193 0.000 0.293 150 Y C 1.925 177.740 175.900 -0.141 0.000 1.124 150 Y CA 2.452 60.441 58.100 -0.186 0.000 1.178 150 Y CB 0.458 38.710 38.460 -0.347 0.000 1.010 150 Y HN -0.630 7.593 8.280 0.113 0.125 0.536 151 L N -1.611 119.688 121.223 0.127 0.000 2.109 151 L HA -0.224 4.097 4.340 -0.031 0.000 0.207 151 L C 1.441 178.342 176.870 0.052 0.000 1.086 151 L CA 2.973 57.842 54.840 0.047 0.000 0.760 151 L CB 0.160 42.250 42.059 0.052 0.000 0.910 151 L HN -0.425 7.902 8.230 0.163 0.000 0.437 152 V N -1.221 118.712 119.914 0.032 0.000 2.453 152 V HA -0.365 3.766 4.120 0.018 0.000 0.247 152 V C 0.694 176.754 176.094 -0.056 0.000 1.048 152 V CA 2.497 64.797 62.300 -0.000 0.000 1.049 152 V CB 0.414 32.231 31.823 -0.011 0.000 0.672 152 V HN -0.429 7.787 8.190 0.043 0.000 0.457 153 E N -0.880 119.247 120.200 -0.123 0.000 2.170 153 E HA -0.173 3.984 4.350 -0.321 0.000 0.191 153 E C 0.330 176.667 176.600 -0.438 0.000 0.981 153 E CA 0.688 56.897 56.400 -0.318 0.000 0.830 153 E CB 0.705 30.199 29.700 -0.345 0.000 0.775 153 E HN -0.416 7.891 8.360 -0.087 0.000 0.470 154 H N -3.909 115.015 119.070 -0.243 0.000 3.047 154 H HA -0.378 4.223 4.556 -0.000 -0.046 0.263 154 H C -1.686 173.643 175.328 0.001 0.000 1.168 154 H CA 1.558 57.542 56.048 -0.105 0.000 1.152 154 H CB -1.941 27.775 29.762 -0.077 0.000 1.278 154 H HN -0.053 8.105 8.280 -0.033 0.102 0.339 155 H N -5.992 113.218 119.070 0.234 0.000 2.883 155 H HA 0.069 4.806 4.556 0.303 0.000 0.266 155 H C -2.594 172.853 175.328 0.198 0.000 1.446 155 H CA -0.810 55.394 56.048 0.260 0.000 1.179 155 H CB 0.965 30.880 29.762 0.256 0.000 1.806 155 H HN -0.783 7.361 8.280 -0.141 0.051 0.467 156 H N 0.558 119.852 119.070 0.374 0.000 2.340 156 H HA 0.455 5.075 4.556 0.105 0.000 0.233 156 H C -2.059 173.364 175.328 0.157 0.000 1.435 156 H CA -0.190 55.964 56.048 0.175 0.000 1.389 156 H CB -0.133 29.678 29.762 0.082 0.000 1.491 156 H HN 0.291 8.897 8.280 0.545 0.000 0.518 157 H N 1.948 121.235 119.070 0.362 0.000 2.594 157 H HA 0.068 4.610 4.556 -0.024 0.000 0.274 157 H C -0.333 174.967 175.328 -0.047 0.000 0.982 157 H CA 0.922 57.005 56.048 0.059 0.000 1.228 157 H CB 1.695 31.382 29.762 -0.125 0.000 1.447 157 H HN 0.207 8.937 8.280 0.751 0.000 0.485 158 H N -0.461 118.721 119.070 0.187 0.000 2.897 158 H HA -0.095 4.499 4.556 0.063 0.000 0.347 158 H C 0.409 175.744 175.328 0.012 0.000 1.068 158 H CA 1.571 57.673 56.048 0.090 0.000 1.426 158 H CB 0.446 30.295 29.762 0.145 0.000 1.410 158 H HN 0.096 8.804 8.280 0.713 0.000 0.597 159 H N 0.000 119.201 119.070 0.218 0.000 2.539 159 H HA 0.000 4.870 4.556 0.146 -0.227 0.296 159 H CA 0.000 56.142 56.048 0.156 0.000 1.023 159 H CB 0.000 29.816 29.762 0.090 0.000 1.292 159 H HN 0.000 8.388 8.280 0.180 0.000 0.496