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 1s7e_1_A DATA FIRST_RESID 6 DATA SEQUENCE EINTKEVAQR ITTELKRYSI PQAIFAQRVL CRSQGTLSDL LRNPKPWSKL DATA SEQUENCE KSGRETFRRM WKWLQEPEFQ RMSALRLAAC KRKEQEHGKD RGNTPKKPRL DATA SEQUENCE VFTDVQRRTL HAIFKENKRP SKELQITISQ QLGLELSTVS NFFMNAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 4.300 4.350 -0.083 0.000 0.291 6 E C 0.000 176.472 176.600 -0.213 0.000 1.382 6 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 6 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 7 I N 2.737 123.108 120.570 -0.331 0.000 2.268 7 I HA -0.020 3.750 4.170 -0.667 0.000 0.290 7 I C -1.226 174.642 176.117 -0.415 0.000 1.125 7 I CA -0.421 60.498 61.300 -0.634 0.000 1.236 7 I CB -0.441 36.895 38.000 -1.106 0.000 1.469 7 I HN -0.054 7.983 8.210 -0.290 0.000 0.512 8 N N 6.665 125.233 118.700 -0.220 0.000 2.443 8 N HA 0.152 5.068 4.740 0.293 0.000 0.294 8 N C -0.735 174.725 175.510 -0.083 0.000 1.289 8 N CA -0.429 52.636 53.050 0.025 0.000 0.966 8 N CB 1.039 39.542 38.487 0.026 0.000 1.122 8 N HN -0.454 7.792 8.380 -0.224 0.000 0.569 9 T N -0.104 114.508 114.554 0.096 0.000 3.053 9 T HA 0.017 4.388 4.350 0.036 0.000 0.236 9 T C 1.357 176.306 174.700 0.415 0.000 0.996 9 T CA 4.083 66.351 62.100 0.280 0.000 1.185 9 T CB 0.789 69.879 68.868 0.369 0.000 0.892 9 T HN 0.166 8.465 8.240 0.098 0.000 0.432 10 K N 0.223 120.744 120.400 0.201 0.000 2.211 10 K HA -0.026 4.422 4.320 0.213 0.000 0.201 10 K C 2.134 178.800 176.600 0.110 0.000 1.052 10 K CA 3.271 59.651 56.287 0.155 0.000 0.973 10 K CB -0.251 32.294 32.500 0.076 0.000 0.766 10 K HN 0.104 8.415 8.250 0.102 0.000 0.466 11 E N -0.235 120.000 120.200 0.058 0.000 2.107 11 E HA -0.260 4.103 4.350 0.022 0.000 0.191 11 E C 2.311 178.932 176.600 0.035 0.000 0.982 11 E CA 3.441 59.854 56.400 0.023 0.000 0.809 11 E CB -0.374 29.316 29.700 -0.017 0.000 0.756 11 E HN 0.282 8.662 8.360 0.034 0.000 0.459 12 V N -1.151 118.797 119.914 0.056 0.000 2.379 12 V HA -0.317 3.794 4.120 -0.014 0.000 0.245 12 V C 0.879 177.111 176.094 0.231 0.000 1.044 12 V CA 3.211 65.551 62.300 0.066 0.000 1.036 12 V CB -0.445 31.331 31.823 -0.078 0.000 0.664 12 V HN -0.123 8.103 8.190 0.060 0.000 0.453 13 A N 0.508 123.533 122.820 0.342 0.000 1.834 13 A HA -0.414 4.138 4.320 0.386 0.000 0.216 13 A C 1.940 179.612 177.584 0.147 0.000 1.203 13 A CA 3.269 55.492 52.037 0.310 0.000 0.621 13 A CB -0.941 18.232 19.000 0.289 0.000 0.841 13 A HN -0.658 7.715 8.150 0.371 0.000 0.446 14 Q N -2.940 116.920 119.800 0.099 0.000 2.197 14 Q HA -0.374 3.985 4.340 0.032 0.000 0.207 14 Q C 2.744 178.717 176.000 -0.044 0.000 0.984 14 Q CA 3.203 59.025 55.803 0.032 0.000 0.869 14 Q CB -0.144 28.622 28.738 0.046 0.000 0.906 14 Q HN -0.450 7.891 8.270 0.117 0.000 0.426 15 R N -0.600 119.891 120.500 -0.014 0.000 2.064 15 R HA -0.321 3.951 4.340 -0.113 0.000 0.228 15 R C 2.420 178.674 176.300 -0.077 0.000 1.144 15 R CA 3.142 59.206 56.100 -0.060 0.000 0.932 15 R CB -0.108 30.176 30.300 -0.027 0.000 0.833 15 R HN -0.543 7.632 8.270 0.037 0.117 0.429 16 I N -1.083 119.495 120.570 0.013 0.000 2.227 16 I HA -0.559 3.624 4.170 0.021 0.000 0.250 16 I C 1.944 177.947 176.117 -0.190 0.000 1.087 16 I CA 4.403 65.703 61.300 0.001 0.000 1.352 16 I CB -0.507 37.596 38.000 0.172 0.000 1.043 16 I HN 0.721 8.873 8.210 0.092 0.114 0.425 17 T N 0.429 114.871 114.554 -0.188 0.000 2.701 17 T HA -0.318 3.822 4.350 -0.350 0.000 0.263 17 T C 1.684 176.173 174.700 -0.352 0.000 1.040 17 T CA 5.449 67.384 62.100 -0.275 0.000 1.147 17 T CB -0.181 68.580 68.868 -0.178 0.000 0.865 17 T HN -0.588 7.484 8.240 -0.108 0.104 0.426 18 T N 1.307 115.618 114.554 -0.406 0.000 3.148 18 T HA -0.032 4.016 4.350 -0.545 -0.025 0.253 18 T C 1.813 176.344 174.700 -0.282 0.000 1.134 18 T CA 2.995 64.798 62.100 -0.494 0.000 1.051 18 T CB -0.383 68.068 68.868 -0.694 0.000 0.959 18 T HN -0.606 7.353 8.240 -0.348 0.072 0.525 19 E N 2.210 122.274 120.200 -0.227 0.000 2.099 19 E HA -0.103 4.179 4.350 -0.114 0.000 0.191 19 E C 0.816 177.311 176.600 -0.174 0.000 0.962 19 E CA 2.332 58.645 56.400 -0.145 0.000 0.826 19 E CB 0.221 29.878 29.700 -0.073 0.000 0.788 19 E HN 0.250 8.274 8.360 -0.240 0.192 0.461 20 L N -0.378 120.657 121.223 -0.312 0.000 1.913 20 L HA -0.233 3.853 4.340 -0.422 0.000 0.217 20 L C 1.892 178.579 176.870 -0.305 0.000 1.086 20 L CA 2.303 56.864 54.840 -0.465 0.000 0.772 20 L CB -0.529 41.010 42.059 -0.866 0.000 0.887 20 L HN -0.260 7.754 8.230 -0.360 0.000 0.432 21 K N -3.359 116.857 120.400 -0.306 0.000 2.057 21 K HA -0.023 4.212 4.320 -0.141 0.000 0.209 21 K C 1.135 177.651 176.600 -0.140 0.000 1.028 21 K CA 1.149 57.325 56.287 -0.184 0.000 0.950 21 K CB 1.438 33.838 32.500 -0.167 0.000 0.784 21 K HN -0.231 7.792 8.250 -0.377 0.000 0.448 22 R N -5.056 115.346 120.500 -0.163 0.000 1.699 22 R HA -0.031 4.338 4.340 -0.222 -0.162 0.038 22 R C -2.353 173.783 176.300 -0.274 0.000 0.814 22 R CA 0.606 56.611 56.100 -0.159 0.000 3.302 22 R CB 1.285 31.584 30.300 -0.001 0.000 0.898 22 R HN -0.284 7.872 8.270 -0.190 0.000 0.560 23 Y N -3.908 116.336 120.300 -0.094 0.000 3.420 23 Y HA 0.164 4.662 4.550 -0.087 0.000 0.232 23 Y C -1.762 174.083 175.900 -0.092 0.000 0.868 23 Y CA -0.622 57.428 58.100 -0.083 0.000 1.222 23 Y CB 0.555 38.981 38.460 -0.057 0.000 1.284 23 Y HN -0.248 8.019 8.280 -0.021 0.000 0.693 24 S N -0.499 115.192 115.700 -0.015 0.000 2.855 24 S HA 0.215 4.662 4.470 -0.039 0.000 0.140 24 S C -1.430 173.093 174.600 -0.129 0.000 1.025 24 S CA 0.147 58.318 58.200 -0.049 0.000 1.053 24 S CB 1.503 64.693 63.200 -0.016 0.000 1.695 24 S HN -0.001 8.252 8.310 -0.095 0.000 0.502 25 I N 2.522 122.959 120.570 -0.222 0.000 2.752 25 I HA -0.049 3.893 4.170 -0.381 0.000 0.289 25 I C -1.901 174.088 176.117 -0.213 0.000 1.197 25 I CA -1.924 59.161 61.300 -0.359 0.000 1.432 25 I CB 1.780 39.378 38.000 -0.670 0.000 1.359 25 I HN -0.154 7.922 8.210 -0.222 0.000 0.571 26 P HA 0.271 4.673 4.420 -0.031 0.000 0.268 26 P C 0.041 177.367 177.300 0.044 0.000 1.541 26 P CA -0.755 62.321 63.100 -0.040 0.000 1.093 26 P CB -0.538 31.157 31.700 -0.007 0.000 1.551 27 Q N 6.333 126.164 119.800 0.052 0.000 2.182 27 Q HA -0.496 3.974 4.340 0.216 0.000 0.213 27 Q C 1.680 177.767 176.000 0.145 0.000 1.000 27 Q CA 3.894 59.774 55.803 0.128 0.000 0.889 27 Q CB -0.943 27.842 28.738 0.077 0.000 0.932 27 Q HN 0.072 8.349 8.270 0.011 0.000 0.415 28 A N -0.554 122.326 122.820 0.100 0.000 1.849 28 A HA -0.371 3.998 4.320 0.082 0.000 0.217 28 A C 1.968 179.636 177.584 0.141 0.000 1.202 28 A CA 3.206 55.301 52.037 0.096 0.000 0.629 28 A CB -0.857 18.185 19.000 0.070 0.000 0.834 28 A HN -0.149 8.039 8.150 0.071 0.005 0.447 29 I N -0.674 119.997 120.570 0.168 0.000 2.099 29 I HA -0.467 3.825 4.170 0.203 0.000 0.239 29 I C 1.948 178.297 176.117 0.387 0.000 1.066 29 I CA 2.674 64.124 61.300 0.249 0.000 1.324 29 I CB -0.323 37.831 38.000 0.257 0.000 1.037 29 I HN -0.800 7.490 8.210 0.134 0.000 0.401 30 F N -1.443 118.609 119.950 0.170 0.000 2.373 30 F HA -0.383 4.415 4.527 0.451 0.000 0.300 30 F C 1.002 176.903 175.800 0.167 0.000 1.080 30 F CA 2.130 60.247 58.000 0.196 0.000 1.417 30 F CB -0.552 38.446 39.000 -0.004 0.000 1.070 30 F HN 0.343 8.767 8.300 0.381 0.105 0.546 31 A N -2.068 120.869 122.820 0.196 0.000 1.997 31 A HA 0.060 4.460 4.320 0.015 -0.071 0.212 31 A C 1.583 179.202 177.584 0.059 0.000 1.178 31 A CA 1.622 53.705 52.037 0.077 0.000 0.698 31 A CB 0.237 19.283 19.000 0.078 0.000 0.842 31 A HN -0.433 7.718 8.150 0.228 0.136 0.458 32 Q N -3.320 116.539 119.800 0.099 0.000 2.403 32 Q HA -0.139 4.223 4.340 0.037 0.000 0.203 32 Q C 1.512 177.546 176.000 0.056 0.000 0.932 32 Q CA 1.481 57.324 55.803 0.066 0.000 0.945 32 Q CB 0.130 28.910 28.738 0.071 0.000 1.045 32 Q HN -0.092 8.149 8.270 0.147 0.117 0.511 33 R N -1.586 118.974 120.500 0.101 0.000 2.005 33 R HA -0.051 4.273 4.340 -0.026 0.000 0.213 33 R C 0.992 177.265 176.300 -0.045 0.000 1.308 33 R CA 2.372 58.496 56.100 0.040 0.000 1.022 33 R CB 0.810 31.252 30.300 0.236 0.000 0.883 33 R HN -0.109 8.087 8.270 0.160 0.171 0.470 34 V N -4.411 115.470 119.914 -0.056 0.000 3.264 34 V HA 0.182 4.250 4.120 -0.086 0.000 0.217 34 V C 0.497 176.507 176.094 -0.140 0.000 1.236 34 V CA 0.004 62.240 62.300 -0.107 0.000 1.287 34 V CB 0.895 32.653 31.823 -0.110 0.000 1.241 34 V HN -0.661 7.506 8.190 -0.038 0.000 0.518 35 L N -1.182 119.886 121.223 -0.259 0.000 2.472 35 L HA -0.029 4.208 4.340 -0.171 0.000 0.273 35 L C 1.739 178.542 176.870 -0.113 0.000 1.254 35 L CA 0.380 55.084 54.840 -0.226 0.000 0.823 35 L CB -1.049 40.791 42.059 -0.364 0.000 1.096 35 L HN -0.237 7.734 8.230 -0.431 0.000 0.521 36 C N -2.137 117.122 119.300 -0.069 0.000 2.541 36 C HA -0.148 4.298 4.460 -0.023 0.000 0.284 36 C C -0.556 174.434 174.990 0.000 0.000 1.341 36 C CA 1.082 60.084 59.018 -0.027 0.000 1.732 36 C CB 0.864 28.590 27.740 -0.023 0.000 2.126 36 C HN 0.213 8.399 8.230 -0.072 0.000 0.505 37 R N -2.036 118.468 120.500 0.005 0.000 3.146 37 R HA 0.067 4.443 4.340 0.061 0.000 0.283 37 R C -2.719 173.612 176.300 0.050 0.000 1.375 37 R CA 0.046 56.169 56.100 0.039 0.000 1.029 37 R CB 0.889 31.208 30.300 0.031 0.000 1.375 37 R HN -0.337 7.926 8.270 -0.011 0.000 0.380 38 S N 1.103 116.862 115.700 0.098 0.000 2.583 38 S HA 0.237 4.758 4.470 0.085 0.000 0.294 38 S C -1.758 172.969 174.600 0.212 0.000 1.121 38 S CA -0.069 58.200 58.200 0.115 0.000 0.910 38 S CB 2.542 65.787 63.200 0.076 0.000 1.102 38 S HN 0.150 8.548 8.310 0.146 0.000 0.451 39 Q N 6.162 126.037 119.800 0.126 0.000 2.916 39 Q HA 0.100 4.504 4.340 0.108 0.000 0.314 39 Q C -0.215 175.818 176.000 0.054 0.000 1.194 39 Q CA -1.027 54.820 55.803 0.074 0.000 1.079 39 Q CB -0.652 28.086 28.738 -0.000 0.000 1.322 39 Q HN 0.490 8.809 8.270 0.082 0.000 0.500 40 G N 3.354 112.226 108.800 0.119 0.000 2.173 40 G HA2 -0.213 3.823 3.960 0.126 0.000 0.174 40 G HA3 -0.213 3.782 3.960 0.057 0.000 0.174 40 G C 0.437 175.388 174.900 0.085 0.000 1.025 40 G CA -0.172 44.986 45.100 0.097 0.000 0.706 40 G HN -0.183 8.251 8.290 0.239 0.000 0.499 41 T N 0.462 115.068 114.554 0.087 0.000 2.792 41 T HA -0.421 3.952 4.350 0.039 0.000 0.268 41 T C 1.216 175.898 174.700 -0.031 0.000 1.059 41 T CA 3.087 65.204 62.100 0.028 0.000 1.136 41 T CB -0.299 68.574 68.868 0.008 0.000 0.846 41 T HN 0.188 8.507 8.240 0.133 0.000 0.489 42 L N -0.010 121.190 121.223 -0.039 0.000 1.994 42 L HA -0.325 3.820 4.340 -0.325 0.000 0.208 42 L C 2.002 178.851 176.870 -0.035 0.000 1.071 42 L CA 3.449 58.202 54.840 -0.145 0.000 0.745 42 L CB -0.939 41.074 42.059 -0.078 0.000 0.892 42 L HN 0.102 8.315 8.230 0.031 0.036 0.431 43 S N -3.006 112.723 115.700 0.049 0.000 2.500 43 S HA -0.318 4.200 4.470 0.081 0.000 0.239 43 S C 0.672 175.301 174.600 0.048 0.000 0.989 43 S CA 3.059 61.299 58.200 0.066 0.000 0.951 43 S CB -0.863 62.384 63.200 0.079 0.000 0.759 43 S HN -0.076 8.206 8.310 0.071 0.071 0.523 44 D N 0.857 121.276 120.400 0.032 0.000 2.269 44 D HA -0.105 4.565 4.640 0.049 0.000 0.220 44 D C 2.240 178.538 176.300 -0.003 0.000 0.962 44 D CA 2.377 56.396 54.000 0.031 0.000 0.884 44 D CB 0.657 41.485 40.800 0.046 0.000 1.023 44 D HN -0.693 7.563 8.370 0.020 0.125 0.484 45 L N 1.040 122.242 121.223 -0.034 0.000 2.291 45 L HA -0.154 4.164 4.340 -0.036 0.000 0.214 45 L C 1.289 178.141 176.870 -0.029 0.000 1.120 45 L CA 2.414 57.224 54.840 -0.051 0.000 0.799 45 L CB -0.553 41.444 42.059 -0.103 0.000 0.925 45 L HN 0.428 8.447 8.230 -0.052 0.180 0.446 46 L N -3.455 117.761 121.223 -0.013 0.000 2.599 46 L HA -0.058 4.305 4.340 0.040 0.000 0.230 46 L C 0.457 177.345 176.870 0.031 0.000 1.141 46 L CA -0.330 54.529 54.840 0.032 0.000 0.877 46 L CB -2.019 40.086 42.059 0.078 0.000 1.009 46 L HN 0.306 8.402 8.230 -0.017 0.124 0.447 47 R N -0.611 119.898 120.500 0.016 0.000 2.159 47 R HA -0.374 3.977 4.340 0.018 0.000 0.252 47 R C 0.314 176.622 176.300 0.013 0.000 1.144 47 R CA 2.001 58.108 56.100 0.011 0.000 0.961 47 R CB 0.039 30.336 30.300 -0.005 0.000 0.877 47 R HN -0.522 7.542 8.270 0.006 0.209 0.444 48 N N -1.831 116.878 118.700 0.014 0.000 2.503 48 N HA 0.126 4.873 4.740 0.011 0.000 0.267 48 N C -2.252 173.273 175.510 0.026 0.000 1.214 48 N CA -2.161 50.899 53.050 0.017 0.000 0.959 48 N CB -0.157 38.340 38.487 0.017 0.000 1.142 48 N HN -0.426 7.963 8.380 0.013 -0.001 0.455 49 P HA 0.048 4.481 4.420 0.021 0.000 0.277 49 P C -1.593 175.725 177.300 0.030 0.000 1.354 49 P CA -0.121 62.991 63.100 0.020 0.000 0.891 49 P CB -0.278 31.428 31.700 0.010 0.000 1.058 50 K N 3.731 124.157 120.400 0.043 0.000 2.731 50 K HA 0.343 4.696 4.320 0.054 0.000 0.257 50 K C -2.633 174.015 176.600 0.079 0.000 1.032 50 K CA -2.189 54.138 56.287 0.065 0.000 0.983 50 K CB 3.306 35.856 32.500 0.083 0.000 1.248 50 K HN -0.186 8.091 8.250 0.046 0.000 0.484 51 P HA 0.084 4.472 4.420 -0.054 0.000 0.281 51 P C -0.821 176.567 177.300 0.146 0.000 1.252 51 P CA -0.189 62.895 63.100 -0.027 0.000 0.778 51 P CB 0.243 31.850 31.700 -0.155 0.000 0.895 52 W N -0.216 121.127 121.300 0.071 0.000 5.121 52 W HA -0.234 4.451 4.660 0.041 0.000 0.372 52 W C -0.058 176.530 176.519 0.115 0.000 1.394 52 W CA -0.300 57.083 57.345 0.063 0.000 0.885 52 W CB -3.368 26.108 29.460 0.027 0.000 2.520 52 W HN 0.319 8.522 8.180 0.038 0.000 1.455 53 S N -0.570 115.343 115.700 0.355 0.000 2.507 53 S HA -0.247 4.366 4.470 0.239 0.000 0.235 53 S C -0.437 174.387 174.600 0.373 0.000 0.988 53 S CA 1.140 59.522 58.200 0.302 0.000 0.944 53 S CB 0.240 63.587 63.200 0.245 0.000 0.762 53 S HN -0.128 8.378 8.310 0.330 0.002 0.526 54 K N -2.697 118.008 120.400 0.509 0.000 3.139 54 K HA -0.433 4.218 4.320 0.552 0.000 0.261 54 K C -0.713 176.245 176.600 0.596 0.000 0.895 54 K CA 0.732 57.352 56.287 0.556 0.000 0.664 54 K CB -2.337 30.335 32.500 0.287 0.000 1.388 54 K HN -0.492 8.000 8.250 0.488 0.051 0.472 55 L N -5.685 115.848 121.223 0.516 0.000 3.543 55 L HA -0.373 4.002 4.340 0.059 0.000 0.591 55 L C 0.622 177.570 176.870 0.130 0.000 1.028 55 L CA 1.030 55.953 54.840 0.138 0.000 1.086 55 L CB -1.073 40.910 42.059 -0.125 0.000 1.124 55 L HN -0.025 8.583 8.230 0.645 0.009 0.705 56 K N 3.329 123.795 120.400 0.110 0.000 2.211 56 K HA -0.376 4.001 4.320 0.094 0.000 0.203 56 K C 1.044 177.670 176.600 0.044 0.000 1.050 56 K CA 2.465 58.801 56.287 0.082 0.000 0.945 56 K CB 0.068 32.613 32.500 0.076 0.000 0.732 56 K HN 0.456 8.774 8.250 0.114 0.000 0.451 57 S N -1.111 114.603 115.700 0.023 0.000 2.349 57 S HA -0.142 4.332 4.470 0.006 0.000 0.216 57 S C 0.304 174.900 174.600 -0.006 0.000 1.033 57 S CA 1.828 60.029 58.200 0.001 0.000 1.021 57 S CB 0.348 63.539 63.200 -0.016 0.000 0.968 57 S HN -0.360 7.946 8.310 0.022 0.018 0.426 58 G N -0.361 108.425 108.800 -0.022 0.000 3.405 58 G HA2 0.260 4.208 3.960 -0.020 0.000 0.318 58 G HA3 0.260 4.192 3.960 -0.047 0.000 0.318 58 G C -0.385 174.491 174.900 -0.040 0.000 1.597 58 G CA -0.553 44.528 45.100 -0.033 0.000 1.022 58 G HN -0.251 8.017 8.290 -0.037 0.000 0.506 59 R N 5.433 125.933 120.500 -0.000 0.000 2.133 59 R HA -0.417 4.051 4.340 0.106 -0.065 0.247 59 R C 1.041 177.293 176.300 -0.081 0.000 1.151 59 R CA 3.331 59.444 56.100 0.021 0.000 0.971 59 R CB -0.144 30.181 30.300 0.041 0.000 0.866 59 R HN 0.299 8.577 8.270 0.014 0.000 0.447 60 E N -2.418 117.730 120.200 -0.086 0.000 2.208 60 E HA -0.328 3.943 4.350 -0.132 0.000 0.202 60 E C 1.953 178.456 176.600 -0.162 0.000 1.014 60 E CA 3.385 59.714 56.400 -0.118 0.000 0.819 60 E CB -1.030 28.621 29.700 -0.081 0.000 0.735 60 E HN 0.225 8.545 8.360 -0.056 0.006 0.469 61 T N 1.758 116.222 114.554 -0.149 0.000 2.595 61 T HA -0.341 3.918 4.350 -0.150 0.000 0.264 61 T C 1.841 176.413 174.700 -0.213 0.000 1.058 61 T CA 4.519 66.516 62.100 -0.171 0.000 1.166 61 T CB -0.554 68.205 68.868 -0.181 0.000 0.863 61 T HN 0.209 8.240 8.240 -0.121 0.136 0.415 62 F N 1.035 120.781 119.950 -0.339 0.000 2.063 62 F HA -0.440 3.945 4.527 -0.237 0.000 0.298 62 F C 1.852 176.784 175.800 -1.447 0.000 1.109 62 F CA 3.010 60.653 58.000 -0.595 0.000 1.212 62 F CB -0.501 38.215 39.000 -0.473 0.000 0.973 62 F HN -0.814 7.395 8.300 -0.153 0.000 0.480 63 R N -1.408 118.418 120.500 -1.123 0.000 2.082 63 R HA -0.475 2.972 4.340 -1.489 0.000 0.234 63 R C 2.093 178.163 176.300 -0.383 0.000 1.136 63 R CA 3.667 59.210 56.100 -0.928 0.000 0.935 63 R CB -0.158 29.877 30.300 -0.441 0.000 0.842 63 R HN -0.329 7.502 8.270 -0.731 0.000 0.430 64 R N -2.747 117.608 120.500 -0.242 0.000 2.178 64 R HA -0.350 3.944 4.340 -0.076 0.000 0.257 64 R C 2.658 178.958 176.300 -0.001 0.000 1.163 64 R CA 3.082 59.117 56.100 -0.110 0.000 0.981 64 R CB -0.684 29.538 30.300 -0.131 0.000 0.878 64 R HN 0.405 8.411 8.270 -0.257 0.110 0.454 65 M N -1.814 117.794 119.600 0.012 0.000 2.081 65 M HA -0.260 4.434 4.480 0.357 0.000 0.261 65 M C 2.085 178.664 176.300 0.465 0.000 1.075 65 M CA 3.654 59.133 55.300 0.299 0.000 1.133 65 M CB -0.165 32.666 32.600 0.385 0.000 1.330 65 M HN -0.641 7.453 8.290 -0.134 0.115 0.414 66 W N -2.983 118.455 121.300 0.230 0.000 2.341 66 W HA -0.332 4.432 4.660 0.174 0.000 0.283 66 W C 2.415 179.040 176.519 0.177 0.000 1.215 66 W CA 0.221 57.670 57.345 0.175 0.000 1.211 66 W CB -2.190 27.337 29.460 0.112 0.000 1.131 66 W HN -0.001 8.137 8.180 0.015 0.052 0.552 67 K N -1.571 119.026 120.400 0.329 0.000 2.001 67 K HA -0.379 4.058 4.320 0.195 0.000 0.208 67 K C 1.843 178.597 176.600 0.257 0.000 1.048 67 K CA 3.428 59.844 56.287 0.215 0.000 0.932 67 K CB -0.930 31.630 32.500 0.100 0.000 0.715 67 K HN 0.351 8.613 8.250 0.242 0.134 0.437 68 W N -0.628 120.769 121.300 0.161 0.000 2.290 68 W HA -0.433 4.313 4.660 0.144 0.000 0.328 68 W C 1.704 178.324 176.519 0.169 0.000 1.272 68 W CA 3.157 60.617 57.345 0.192 0.000 1.262 68 W CB -0.293 29.386 29.460 0.365 0.000 1.151 68 W HN -0.752 7.635 8.180 0.463 0.070 0.473 69 L N -5.908 115.680 121.223 0.609 0.000 2.012 69 L HA -0.368 4.259 4.340 0.478 0.000 0.210 69 L C 1.537 178.574 176.870 0.278 0.000 1.073 69 L CA 2.057 57.145 54.840 0.414 0.000 0.748 69 L CB -0.663 41.568 42.059 0.286 0.000 0.891 69 L HN -0.824 7.755 8.230 0.580 0.000 0.431 70 Q N -3.668 116.275 119.800 0.237 0.000 1.917 70 Q HA -0.156 4.266 4.340 0.136 0.000 0.205 70 Q C 0.598 176.660 176.000 0.103 0.000 0.988 70 Q CA 1.376 57.270 55.803 0.153 0.000 0.851 70 Q CB 1.088 29.913 28.738 0.147 0.000 0.916 70 Q HN -0.265 7.984 8.270 0.281 0.190 0.424 71 E N -2.732 117.504 120.200 0.059 0.000 8.353 71 E HA -0.227 4.080 4.350 -0.072 0.000 0.467 71 E C -1.991 174.619 176.600 0.016 0.000 0.960 71 E CA 0.050 56.437 56.400 -0.022 0.000 1.669 71 E CB -1.423 28.229 29.700 -0.079 0.000 0.996 71 E HN 0.353 8.655 8.360 0.073 0.101 0.304 72 P HA 0.041 4.483 4.420 0.036 0.000 0.249 72 P C -1.445 175.910 177.300 0.092 0.000 1.686 72 P CA -0.562 62.563 63.100 0.043 0.000 0.873 72 P CB -1.465 30.259 31.700 0.039 0.000 1.828 73 E N -4.136 116.115 120.200 0.086 0.000 2.282 73 E HA -0.453 3.962 4.350 0.108 0.000 0.228 73 E C -1.801 174.964 176.600 0.275 0.000 1.314 73 E CA 1.464 57.938 56.400 0.123 0.000 0.716 73 E CB -1.083 28.661 29.700 0.074 0.000 1.167 73 E HN 0.074 8.370 8.360 0.064 0.102 0.372 74 F N -2.568 117.363 119.950 -0.031 0.000 3.360 74 F HA 0.017 4.530 4.527 -0.023 0.000 0.469 74 F C -2.135 173.630 175.800 -0.059 0.000 0.853 74 F CA 0.279 58.259 58.000 -0.034 0.000 1.358 74 F CB 0.815 39.800 39.000 -0.025 0.000 2.981 74 F HN -0.631 7.734 8.300 0.143 0.020 0.626 75 Q N 1.311 121.030 119.800 -0.135 0.000 2.643 75 Q HA 0.107 4.306 4.340 -0.234 0.000 0.267 75 Q C -1.357 174.496 176.000 -0.245 0.000 0.702 75 Q CA 0.691 56.370 55.803 -0.207 0.000 1.046 75 Q CB 1.118 29.741 28.738 -0.192 0.000 1.449 75 Q HN -0.142 8.241 8.270 -0.102 -0.174 0.362 76 R N -0.148 120.242 120.500 -0.182 0.000 2.568 76 R HA 0.093 4.371 4.340 -0.103 0.000 0.288 76 R C -0.484 175.786 176.300 -0.049 0.000 1.077 76 R CA 0.501 56.551 56.100 -0.083 0.000 1.102 76 R CB 0.020 30.315 30.300 -0.008 0.000 1.278 76 R HN 0.173 8.315 8.270 -0.214 0.000 0.560 77 M N -2.398 117.143 119.600 -0.099 0.000 3.836 77 M HA 0.147 4.626 4.480 -0.002 0.000 0.525 77 M C -0.591 175.672 176.300 -0.062 0.000 1.740 77 M CA -0.321 54.944 55.300 -0.058 0.000 0.680 77 M CB 0.212 32.761 32.600 -0.084 0.000 1.532 77 M HN -0.401 7.706 8.290 -0.156 0.089 0.574 78 S N 1.160 116.807 115.700 -0.089 0.000 2.363 78 S HA -0.245 4.174 4.470 -0.085 0.000 0.218 78 S C -0.299 174.289 174.600 -0.019 0.000 1.035 78 S CA 1.979 60.131 58.200 -0.081 0.000 1.043 78 S CB 0.433 63.550 63.200 -0.138 0.000 0.986 78 S HN -0.265 7.966 8.310 -0.131 0.000 0.423 79 A N -0.396 122.442 122.820 0.030 0.000 2.409 79 A HA -0.046 4.301 4.320 0.046 0.000 0.262 79 A C -0.750 176.874 177.584 0.066 0.000 1.113 79 A CA -0.479 51.600 52.037 0.070 0.000 0.790 79 A CB 0.596 19.681 19.000 0.143 0.000 1.046 79 A HN -0.075 8.102 8.150 0.046 0.000 0.496 80 L N 0.984 122.236 121.223 0.048 0.000 2.601 80 L HA -0.194 4.164 4.340 0.030 0.000 0.277 80 L C -0.163 176.741 176.870 0.057 0.000 1.219 80 L CA 0.900 55.764 54.840 0.041 0.000 0.915 80 L CB -0.528 41.551 42.059 0.033 0.000 1.160 80 L HN 0.250 8.504 8.230 0.041 0.000 0.494 81 R N 4.413 124.944 120.500 0.051 0.000 2.668 81 R HA 0.095 4.474 4.340 0.066 0.000 0.279 81 R C -1.429 174.898 176.300 0.044 0.000 0.976 81 R CA -0.280 55.854 56.100 0.056 0.000 0.978 81 R CB 1.300 31.636 30.300 0.061 0.000 1.133 81 R HN 0.199 8.493 8.270 0.040 0.000 0.484 82 L N 0.395 121.645 121.223 0.044 0.000 2.866 82 L HA 0.119 4.481 4.340 0.037 0.000 0.298 82 L C -1.788 175.105 176.870 0.038 0.000 0.848 82 L CA -0.007 54.857 54.840 0.040 0.000 1.088 82 L CB 0.813 42.898 42.059 0.043 0.000 1.661 82 L HN 0.286 8.544 8.230 0.046 0.000 0.343 83 A N 0.206 123.050 122.820 0.040 0.000 2.250 83 A HA 0.021 4.359 4.320 0.030 0.000 0.283 83 A C -1.166 176.438 177.584 0.033 0.000 1.206 83 A CA 0.197 52.256 52.037 0.036 0.000 0.840 83 A CB 0.491 19.515 19.000 0.041 0.000 1.220 83 A HN 0.124 8.301 8.150 0.045 0.000 0.505 84 A N -1.073 121.763 122.820 0.026 0.000 6.482 84 A HA -0.091 4.237 4.320 0.014 0.000 0.246 84 A C -0.318 177.274 177.584 0.014 0.000 2.334 84 A CA -0.037 52.011 52.037 0.019 0.000 0.670 84 A CB -0.413 18.600 19.000 0.023 0.000 1.088 84 A HN 0.231 8.396 8.150 0.024 0.000 0.363 85 C N 0.172 119.477 119.300 0.009 0.000 3.348 85 C HA -0.197 4.264 4.460 0.002 0.000 0.289 85 C C -1.359 173.630 174.990 -0.002 0.000 1.167 85 C CA 0.758 59.779 59.018 0.005 0.000 2.406 85 C CB -1.941 25.806 27.740 0.013 0.000 1.487 85 C HN 0.281 8.515 8.230 0.007 0.000 0.520 86 K N 2.151 122.548 120.400 -0.006 0.000 2.450 86 K HA 0.166 4.481 4.320 -0.008 0.000 0.248 86 K C -0.668 175.923 176.600 -0.015 0.000 1.056 86 K CA -0.714 55.568 56.287 -0.008 0.000 0.974 86 K CB 1.584 34.081 32.500 -0.005 0.000 1.334 86 K HN -0.173 8.074 8.250 -0.006 0.000 0.516 87 R N -0.541 119.949 120.500 -0.016 0.000 3.073 87 R HA -0.112 4.215 4.340 -0.022 0.000 0.290 87 R C 0.228 176.513 176.300 -0.025 0.000 1.130 87 R CA 0.204 56.291 56.100 -0.021 0.000 1.186 87 R CB 0.709 30.997 30.300 -0.020 0.000 1.166 87 R HN 0.040 8.302 8.270 -0.013 0.000 0.563 88 K N -2.052 118.329 120.400 -0.031 0.000 4.854 88 K HA -0.154 4.143 4.320 -0.038 0.000 0.338 88 K C -1.554 175.022 176.600 -0.040 0.000 1.013 88 K CA 0.749 57.015 56.287 -0.034 0.000 1.072 88 K CB -1.339 31.145 32.500 -0.026 0.000 1.642 88 K HN 0.353 8.583 8.250 -0.032 0.000 0.426 89 E N 0.504 120.670 120.200 -0.057 0.000 2.777 89 E HA 0.201 4.515 4.350 -0.059 0.000 0.375 89 E C -0.278 176.252 176.600 -0.117 0.000 1.093 89 E CA -0.125 56.235 56.400 -0.067 0.000 0.755 89 E CB 0.416 30.088 29.700 -0.046 0.000 1.595 89 E HN -0.004 8.317 8.360 -0.064 0.000 0.380 90 Q N 1.952 121.648 119.800 -0.172 0.000 2.012 90 Q HA -0.422 3.700 4.340 -0.364 0.000 0.211 90 Q C 1.285 177.051 176.000 -0.390 0.000 1.009 90 Q CA 2.768 58.343 55.803 -0.380 0.000 0.866 90 Q CB 0.125 28.582 28.738 -0.468 0.000 0.945 90 Q HN 0.345 8.536 8.270 -0.131 0.000 0.414 91 E N -4.154 115.912 120.200 -0.222 0.000 4.374 91 E HA -0.369 3.961 4.350 -0.034 0.000 0.182 91 E C -0.886 175.710 176.600 -0.006 0.000 1.240 91 E CA 1.800 58.148 56.400 -0.086 0.000 2.386 91 E CB -0.912 28.758 29.700 -0.050 0.000 1.805 91 E HN 0.282 8.546 8.360 -0.159 0.000 0.421 92 H N -1.830 117.249 119.070 0.016 0.000 4.198 92 H HA -0.318 4.246 4.556 0.013 0.000 0.264 92 H C -0.298 175.038 175.328 0.013 0.000 0.612 92 H CA 0.152 56.208 56.048 0.013 0.000 0.737 92 H CB -0.408 29.358 29.762 0.007 0.000 1.170 92 H HN 0.276 8.375 8.280 -0.208 0.056 0.303 93 G N 0.067 108.956 108.800 0.149 0.000 2.529 93 G HA2 -0.296 3.705 3.960 0.068 0.000 0.167 93 G HA3 -0.296 3.785 3.960 0.051 -0.090 0.167 93 G C -0.633 174.299 174.900 0.053 0.000 1.615 93 G CA 0.113 45.258 45.100 0.075 0.000 0.885 93 G HN 0.018 8.501 8.290 0.165 -0.093 0.394 94 K N 2.848 123.261 120.400 0.022 0.000 2.160 94 K HA -0.246 4.076 4.320 0.004 0.000 0.263 94 K C -1.074 175.534 176.600 0.013 0.000 1.120 94 K CA 1.217 57.507 56.287 0.006 0.000 1.115 94 K CB -0.963 31.529 32.500 -0.012 0.000 0.971 94 K HN -0.308 8.230 8.250 0.010 -0.282 0.400 95 D N 0.451 120.868 120.400 0.028 0.000 2.997 95 D HA 0.076 4.724 4.640 0.014 0.000 0.276 95 D C -2.183 174.142 176.300 0.041 0.000 1.141 95 D CA -0.265 53.754 54.000 0.033 0.000 0.727 95 D CB 1.708 42.539 40.800 0.053 0.000 1.306 95 D HN -0.329 8.058 8.370 0.029 0.000 0.439 96 R N 1.457 121.978 120.500 0.035 0.000 2.573 96 R HA 0.307 4.664 4.340 0.028 0.000 0.272 96 R C 0.446 176.770 176.300 0.040 0.000 1.009 96 R CA -0.824 55.295 56.100 0.031 0.000 1.059 96 R CB 1.689 32.001 30.300 0.019 0.000 1.112 96 R HN 0.160 8.447 8.270 0.029 0.000 0.517 97 G N 0.507 109.326 108.800 0.031 0.000 2.546 97 G HA2 0.034 4.016 3.960 0.036 0.000 0.239 97 G HA3 0.034 4.006 3.960 0.020 0.000 0.239 97 G C -1.470 173.444 174.900 0.023 0.000 1.476 97 G CA -0.676 44.441 45.100 0.028 0.000 1.064 97 G HN 0.279 8.583 8.290 0.024 0.000 0.561 98 N N -1.886 116.823 118.700 0.016 0.000 2.732 98 N HA 0.229 4.977 4.740 0.013 0.000 0.259 98 N C -1.221 174.292 175.510 0.006 0.000 1.402 98 N CA -0.102 52.955 53.050 0.012 0.000 0.829 98 N CB 2.024 40.519 38.487 0.013 0.000 1.495 98 N HN -0.405 7.982 8.380 0.012 0.000 0.511 99 T N 1.515 116.072 114.554 0.003 0.000 2.885 99 T HA 0.523 4.872 4.350 -0.002 0.000 0.285 99 T C -2.129 172.569 174.700 -0.002 0.000 1.019 99 T CA -2.874 59.226 62.100 -0.000 0.000 1.010 99 T CB 0.363 69.231 68.868 -0.001 0.000 1.022 99 T HN 0.050 8.292 8.240 0.004 0.000 0.466 100 P HA 0.317 4.734 4.420 -0.006 0.000 0.289 100 P C -1.186 176.110 177.300 -0.007 0.000 1.299 100 P CA -0.417 62.678 63.100 -0.008 0.000 0.766 100 P CB 0.927 32.620 31.700 -0.012 0.000 1.226 101 K N -1.563 118.832 120.400 -0.007 0.000 2.312 101 K HA 0.232 4.549 4.320 -0.005 0.000 0.236 101 K C -1.000 175.596 176.600 -0.007 0.000 1.079 101 K CA -1.181 55.102 56.287 -0.006 0.000 0.900 101 K CB 1.649 34.147 32.500 -0.003 0.000 1.297 101 K HN -0.133 8.112 8.250 -0.008 0.000 0.498 102 K N 1.530 121.927 120.400 -0.005 0.000 2.485 102 K HA -0.011 4.304 4.320 -0.008 0.000 0.277 102 K C -1.321 175.277 176.600 -0.004 0.000 0.990 102 K CA -0.825 55.459 56.287 -0.005 0.000 0.994 102 K CB -0.835 31.664 32.500 -0.002 0.000 0.906 102 K HN -0.058 8.190 8.250 -0.004 0.000 0.488 103 P HA 0.041 4.458 4.420 -0.004 0.000 0.277 103 P C -0.505 176.799 177.300 0.008 0.000 1.276 103 P CA -0.766 62.333 63.100 -0.002 0.000 0.788 103 P CB 0.778 32.474 31.700 -0.006 0.000 1.114 104 R N -1.217 119.290 120.500 0.012 0.000 2.697 104 R HA -0.023 4.326 4.340 0.015 0.000 0.262 104 R C -0.415 175.905 176.300 0.034 0.000 1.255 104 R CA -0.343 55.769 56.100 0.019 0.000 1.136 104 R CB 0.636 30.946 30.300 0.017 0.000 1.169 104 R HN 0.245 8.520 8.270 0.010 0.000 0.594 105 L N 0.527 121.772 121.223 0.038 0.000 2.337 105 L HA 0.195 4.582 4.340 0.078 0.000 0.269 105 L C -1.407 175.498 176.870 0.057 0.000 1.018 105 L CA 0.064 54.938 54.840 0.058 0.000 0.876 105 L CB 0.040 42.128 42.059 0.048 0.000 1.236 105 L HN 0.330 8.577 8.230 0.028 0.000 0.436 106 V N 6.365 126.332 119.914 0.089 0.000 3.914 106 V HA 0.058 4.190 4.120 0.020 0.000 0.187 106 V C -1.684 174.471 176.094 0.102 0.000 1.258 106 V CA -0.331 62.008 62.300 0.064 0.000 1.298 106 V CB 1.839 33.695 31.823 0.055 0.000 1.453 106 V HN -0.268 7.997 8.190 0.126 0.000 0.553 107 F N -0.675 119.285 119.950 0.017 0.000 2.119 107 F HA -0.288 4.260 4.527 0.035 0.000 0.198 107 F C -2.384 173.430 175.800 0.024 0.000 1.017 107 F CA 0.056 58.071 58.000 0.025 0.000 0.825 107 F CB -0.397 38.615 39.000 0.019 0.000 1.004 107 F HN -0.232 8.202 8.300 0.223 0.000 0.775 108 T N 6.008 120.611 114.554 0.082 0.000 2.824 108 T HA 0.163 4.297 4.350 -0.360 0.000 0.280 108 T C -0.006 174.712 174.700 0.029 0.000 0.995 108 T CA -0.942 61.093 62.100 -0.108 0.000 1.009 108 T CB 2.519 71.365 68.868 -0.036 0.000 0.955 108 T HN -0.571 7.799 8.240 0.216 0.000 0.452 109 D N 6.699 127.058 120.400 -0.068 0.000 2.077 109 D HA -0.212 4.542 4.640 0.189 0.000 0.196 109 D C 2.284 178.606 176.300 0.037 0.000 0.986 109 D CA 3.653 57.683 54.000 0.050 0.000 0.829 109 D CB -0.192 40.605 40.800 -0.006 0.000 0.983 109 D HN 0.522 8.769 8.370 -0.205 0.000 0.453 110 V N -1.435 118.478 119.914 -0.002 0.000 2.363 110 V HA -0.497 3.620 4.120 -0.005 0.000 0.254 110 V C 0.810 176.918 176.094 0.023 0.000 1.074 110 V CA 3.427 65.727 62.300 0.001 0.000 1.069 110 V CB -0.177 31.640 31.823 -0.011 0.000 0.659 110 V HN 0.083 8.255 8.190 -0.030 0.000 0.455 111 Q N -2.259 117.568 119.800 0.046 0.000 1.994 111 Q HA -0.332 4.042 4.340 0.057 0.000 0.198 111 Q C 2.058 178.123 176.000 0.108 0.000 0.976 111 Q CA 3.094 58.943 55.803 0.076 0.000 0.828 111 Q CB -0.566 28.227 28.738 0.092 0.000 0.894 111 Q HN -0.271 7.923 8.270 0.039 0.099 0.432 112 R N -0.687 119.908 120.500 0.159 0.000 2.170 112 R HA -0.380 4.124 4.340 0.273 0.000 0.242 112 R C 2.503 178.871 176.300 0.113 0.000 1.145 112 R CA 3.213 59.436 56.100 0.206 0.000 0.984 112 R CB -0.213 30.241 30.300 0.256 0.000 0.869 112 R HN 0.339 8.598 8.270 0.175 0.116 0.455 113 R N -2.409 118.117 120.500 0.045 0.000 2.062 113 R HA -0.210 4.069 4.340 -0.101 0.000 0.229 113 R C 2.040 178.338 176.300 -0.004 0.000 1.128 113 R CA 3.774 59.859 56.100 -0.026 0.000 0.960 113 R CB -0.326 29.950 30.300 -0.041 0.000 0.855 113 R HN 0.488 8.564 8.270 0.052 0.225 0.432 114 T N 2.146 116.700 114.554 -0.001 0.000 2.614 114 T HA -0.297 4.045 4.350 -0.012 0.000 0.263 114 T C 2.456 177.103 174.700 -0.088 0.000 1.055 114 T CA 4.233 66.323 62.100 -0.016 0.000 1.162 114 T CB -0.291 68.584 68.868 0.011 0.000 0.863 114 T HN -0.474 7.691 8.240 0.017 0.085 0.414 115 L N 1.214 122.376 121.223 -0.101 0.000 2.042 115 L HA -0.345 3.892 4.340 -0.172 0.000 0.210 115 L C 1.354 177.565 176.870 -1.097 0.000 1.076 115 L CA 2.722 57.379 54.840 -0.305 0.000 0.749 115 L CB -0.754 41.384 42.059 0.132 0.000 0.893 115 L HN -0.228 8.002 8.230 0.001 0.000 0.432 116 H N -0.667 117.819 119.070 -0.972 0.000 2.431 116 H HA -0.413 3.112 4.556 -1.719 0.000 0.297 116 H C 1.603 176.599 175.328 -0.553 0.000 1.115 116 H CA 3.512 59.002 56.048 -0.931 0.000 1.277 116 H CB 0.136 29.732 29.762 -0.276 0.000 1.372 116 H HN 0.007 8.008 8.280 -0.275 0.114 0.516 117 A N -0.663 122.015 122.820 -0.238 0.000 1.929 117 A HA -0.138 4.143 4.320 -0.066 0.000 0.216 117 A C 2.197 179.672 177.584 -0.182 0.000 1.176 117 A CA 2.276 54.242 52.037 -0.118 0.000 0.628 117 A CB -0.456 18.533 19.000 -0.018 0.000 0.816 117 A HN -0.094 7.823 8.150 -0.157 0.138 0.444 118 I N 0.594 121.004 120.570 -0.267 0.000 2.423 118 I HA -0.378 3.747 4.170 -0.075 0.000 0.254 118 I C 1.364 177.441 176.117 -0.067 0.000 1.151 118 I CA 1.260 62.471 61.300 -0.148 0.000 1.421 118 I CB -1.330 36.611 38.000 -0.098 0.000 1.079 118 I HN -0.052 7.811 8.210 -0.365 0.128 0.431 119 F N -0.477 119.253 119.950 -0.366 0.000 2.225 119 F HA -0.382 4.183 4.527 0.063 0.000 0.302 119 F C -0.105 175.627 175.800 -0.113 0.000 1.068 119 F CA 2.297 60.225 58.000 -0.120 0.000 1.327 119 F CB 0.102 39.016 39.000 -0.144 0.000 1.043 119 F HN -0.591 7.309 8.300 -0.437 0.138 0.506 120 K N -2.496 117.849 120.400 -0.092 0.000 3.163 120 K HA 0.155 4.359 4.320 -0.194 0.000 0.186 120 K C -1.269 175.284 176.600 -0.079 0.000 1.111 120 K CA -0.136 56.073 56.287 -0.130 0.000 0.918 120 K CB -0.529 31.907 32.500 -0.106 0.000 1.059 120 K HN -0.036 8.019 8.250 -0.071 0.152 0.558 121 E N 0.815 120.975 120.200 -0.066 0.000 3.139 121 E HA 0.149 4.477 4.350 -0.037 0.000 0.230 121 E C -0.575 176.007 176.600 -0.030 0.000 1.162 121 E CA -0.015 56.362 56.400 -0.038 0.000 0.976 121 E CB 3.031 32.716 29.700 -0.024 0.000 3.084 121 E HN 0.051 8.368 8.360 -0.071 0.000 0.569 122 N N -4.015 114.677 118.700 -0.013 0.000 2.458 122 N HA -0.057 4.673 4.740 -0.017 0.000 0.329 122 N C -0.944 174.579 175.510 0.022 0.000 0.778 122 N CA 1.192 54.239 53.050 -0.004 0.000 0.837 122 N CB -0.015 38.471 38.487 -0.002 0.000 2.427 122 N HN 0.200 8.579 8.380 -0.002 0.000 1.134 123 K N 1.119 121.541 120.400 0.036 0.000 2.745 123 K HA 0.056 4.414 4.320 0.064 0.000 0.223 123 K C -0.165 176.502 176.600 0.112 0.000 1.057 123 K CA -0.074 56.254 56.287 0.067 0.000 1.217 123 K CB -0.837 31.701 32.500 0.063 0.000 0.993 123 K HN 0.159 8.425 8.250 0.027 0.000 0.478 124 R N -1.326 119.232 120.500 0.096 0.000 2.113 124 R HA -0.320 4.105 4.340 0.141 0.000 0.244 124 R C -0.715 175.739 176.300 0.257 0.000 1.142 124 R CA 3.538 59.718 56.100 0.133 0.000 0.953 124 R CB -1.189 29.152 30.300 0.067 0.000 0.860 124 R HN 0.354 8.543 8.270 0.056 0.114 0.438 125 P HA -0.006 4.610 4.420 0.327 0.000 0.196 125 P C -0.657 176.769 177.300 0.211 0.000 1.151 125 P CA 0.244 63.484 63.100 0.234 0.000 0.857 125 P CB 0.246 32.031 31.700 0.141 0.000 0.703 126 S N -2.467 113.313 115.700 0.133 0.000 3.461 126 S HA -0.353 4.164 4.470 0.078 0.000 0.283 126 S C 0.995 175.658 174.600 0.104 0.000 0.830 126 S CA 0.871 59.133 58.200 0.103 0.000 1.374 126 S CB -0.204 63.053 63.200 0.096 0.000 1.264 126 S HN 0.185 8.561 8.310 0.109 0.000 0.466 127 K N 4.529 124.972 120.400 0.072 0.000 2.228 127 K HA -0.414 3.923 4.320 0.028 0.000 0.205 127 K C 1.956 178.577 176.600 0.036 0.000 1.045 127 K CA 3.056 59.366 56.287 0.038 0.000 0.931 127 K CB -0.103 32.406 32.500 0.015 0.000 0.727 127 K HN 0.442 8.730 8.250 0.064 0.000 0.458 128 E N -2.384 117.843 120.200 0.046 0.000 2.107 128 E HA -0.232 4.135 4.350 0.029 0.000 0.191 128 E C 0.900 177.534 176.600 0.056 0.000 0.982 128 E CA 2.256 58.681 56.400 0.041 0.000 0.809 128 E CB -0.400 29.321 29.700 0.036 0.000 0.756 128 E HN -0.064 8.293 8.360 0.050 0.034 0.459 129 L N -1.154 120.117 121.223 0.080 0.000 1.988 129 L HA -0.197 4.190 4.340 0.079 0.000 0.207 129 L C 1.523 178.470 176.870 0.129 0.000 1.071 129 L CA 2.762 57.663 54.840 0.101 0.000 0.744 129 L CB 0.478 42.608 42.059 0.119 0.000 0.893 129 L HN -0.253 7.913 8.230 0.086 0.116 0.433 130 Q N -1.078 118.823 119.800 0.169 0.000 2.217 130 Q HA -0.376 4.157 4.340 0.322 0.000 0.209 130 Q C 2.507 178.558 176.000 0.085 0.000 0.988 130 Q CA 3.047 58.956 55.803 0.177 0.000 0.878 130 Q CB -0.508 28.247 28.738 0.028 0.000 0.909 130 Q HN -0.055 8.322 8.270 0.178 0.000 0.424 131 I N -2.881 117.719 120.570 0.050 0.000 2.716 131 I HA 0.059 4.242 4.170 0.023 0.000 0.259 131 I C 1.931 178.074 176.117 0.044 0.000 1.172 131 I CA -0.618 60.700 61.300 0.031 0.000 1.478 131 I CB -1.233 36.775 38.000 0.013 0.000 1.104 131 I HN -0.555 7.572 8.210 0.050 0.113 0.439 132 T N 2.607 117.194 114.554 0.055 0.000 2.788 132 T HA -0.369 4.003 4.350 0.037 0.000 0.268 132 T C 1.565 176.297 174.700 0.054 0.000 1.044 132 T CA 4.551 66.680 62.100 0.049 0.000 1.139 132 T CB -0.140 68.759 68.868 0.051 0.000 0.867 132 T HN -0.195 7.844 8.240 0.064 0.239 0.454 133 I N 0.850 121.465 120.570 0.075 0.000 2.235 133 I HA -0.135 4.071 4.170 0.059 0.000 0.241 133 I C 0.773 176.935 176.117 0.074 0.000 1.085 133 I CA 0.877 62.224 61.300 0.078 0.000 1.378 133 I CB -0.116 37.948 38.000 0.106 0.000 1.076 133 I HN -0.073 8.190 8.210 0.095 0.004 0.415 134 S N 0.182 115.931 115.700 0.083 0.000 2.400 134 S HA -0.342 4.373 4.470 0.084 -0.195 0.232 134 S C 1.719 176.346 174.600 0.045 0.000 1.025 134 S CA 3.384 61.625 58.200 0.069 0.000 0.993 134 S CB 0.380 63.614 63.200 0.056 0.000 0.808 134 S HN -0.476 7.891 8.310 0.094 0.000 0.478 135 Q N -2.593 117.230 119.800 0.038 0.000 2.408 135 Q HA -0.059 4.417 4.340 0.023 -0.122 0.205 135 Q C 1.709 177.723 176.000 0.024 0.000 0.919 135 Q CA 1.107 56.926 55.803 0.026 0.000 0.932 135 Q CB -0.492 28.259 28.738 0.022 0.000 1.058 135 Q HN 0.049 8.223 8.270 0.043 0.121 0.517 136 Q N 0.435 120.254 119.800 0.030 0.000 1.993 136 Q HA -0.215 4.138 4.340 0.021 0.000 0.202 136 Q C 1.026 177.037 176.000 0.018 0.000 0.984 136 Q CA 2.501 58.319 55.803 0.025 0.000 0.837 136 Q CB 0.231 28.987 28.738 0.030 0.000 0.902 136 Q HN -0.303 7.787 8.270 0.039 0.203 0.423 137 L N -4.373 116.863 121.223 0.021 0.000 2.959 137 L HA 0.163 4.508 4.340 0.007 0.000 0.259 137 L C -1.163 175.713 176.870 0.011 0.000 1.185 137 L CA -0.626 54.221 54.840 0.012 0.000 0.998 137 L CB 1.053 43.117 42.059 0.009 0.000 1.337 137 L HN -0.635 7.613 8.230 0.030 0.000 0.555 138 G N -1.940 106.872 108.800 0.019 0.000 3.265 138 G HA2 0.120 4.086 3.960 0.010 0.000 0.171 138 G HA3 0.120 4.278 3.960 0.028 -0.182 0.171 138 G C -2.019 172.891 174.900 0.017 0.000 1.110 138 G CA -0.427 44.684 45.100 0.018 0.000 0.855 138 G HN -0.787 7.423 8.290 0.023 0.094 0.658 139 L N -7.817 113.418 121.223 0.020 0.000 1.835 139 L HA 0.179 4.528 4.340 0.015 0.000 0.207 139 L C -0.597 176.281 176.870 0.014 0.000 1.220 139 L CA 0.936 55.785 54.840 0.015 0.000 1.307 139 L CB 0.056 42.120 42.059 0.009 0.000 2.618 139 L HN -0.654 7.592 8.230 0.026 0.000 0.514 140 E N 0.382 120.593 120.200 0.018 0.000 2.342 140 E HA 0.150 4.504 4.350 0.006 0.000 0.257 140 E C 0.234 176.843 176.600 0.015 0.000 1.150 140 E CA -0.527 55.882 56.400 0.014 0.000 0.926 140 E CB 1.249 30.961 29.700 0.019 0.000 1.074 140 E HN -0.478 7.896 8.360 0.022 0.000 0.449 141 L N -4.623 116.599 121.223 -0.002 0.000 2.591 141 L HA 0.217 4.548 4.340 -0.016 0.000 0.228 141 L C 1.006 177.871 176.870 -0.008 0.000 1.133 141 L CA 1.182 56.008 54.840 -0.024 0.000 0.880 141 L CB 0.409 42.428 42.059 -0.067 0.000 1.033 141 L HN 0.214 8.439 8.230 -0.008 0.000 0.450 142 S N 0.779 116.493 115.700 0.024 0.000 2.359 142 S HA -0.397 4.088 4.470 0.024 0.000 0.222 142 S C 1.683 176.341 174.600 0.095 0.000 1.038 142 S CA 3.667 61.899 58.200 0.053 0.000 1.051 142 S CB -0.733 62.518 63.200 0.084 0.000 0.944 142 S HN 0.119 8.375 8.310 0.026 0.070 0.433 143 T N -0.063 114.571 114.554 0.134 0.000 2.624 143 T HA -0.384 4.132 4.350 0.277 0.000 0.268 143 T C 1.761 176.584 174.700 0.206 0.000 1.041 143 T CA 3.517 65.735 62.100 0.197 0.000 1.159 143 T CB -0.493 68.475 68.868 0.167 0.000 0.863 143 T HN -0.228 8.079 8.240 0.111 0.000 0.434 144 V N 1.451 121.461 119.914 0.160 0.000 2.277 144 V HA -0.490 3.900 4.120 0.449 0.000 0.253 144 V C 1.856 178.067 176.094 0.195 0.000 1.067 144 V CA 3.559 65.979 62.300 0.199 0.000 1.047 144 V CB -1.345 30.416 31.823 -0.104 0.000 0.649 144 V HN 0.034 8.286 8.190 0.103 0.000 0.447 145 S N -1.597 114.120 115.700 0.028 0.000 2.370 145 S HA -0.381 4.072 4.470 -0.029 0.000 0.226 145 S C 2.286 176.897 174.600 0.019 0.000 1.033 145 S CA 3.966 62.162 58.200 -0.007 0.000 1.011 145 S CB -0.541 62.632 63.200 -0.045 0.000 0.852 145 S HN -0.272 7.964 8.310 -0.003 0.073 0.457 146 N N 1.253 119.985 118.700 0.052 0.000 2.069 146 N HA -0.328 4.310 4.740 -0.171 0.000 0.196 146 N C 1.933 177.493 175.510 0.084 0.000 1.024 146 N CA 3.413 56.466 53.050 0.004 0.000 0.869 146 N CB -0.131 38.445 38.487 0.147 0.000 1.035 146 N HN -0.311 8.025 8.380 0.090 0.099 0.434 147 F N 0.714 120.709 119.950 0.075 0.000 2.138 147 F HA -0.133 4.380 4.527 -0.024 0.000 0.283 147 F C 0.966 176.735 175.800 -0.053 0.000 1.100 147 F CA 1.842 59.853 58.000 0.018 0.000 1.189 147 F CB -0.146 38.901 39.000 0.080 0.000 1.060 147 F HN -0.676 7.870 8.300 0.398 -0.007 0.492 148 F N -0.602 118.553 119.950 -1.325 0.000 2.167 148 F HA -0.504 2.833 4.527 -1.984 0.000 0.301 148 F C 1.801 177.223 175.800 -0.630 0.000 1.066 148 F CA 4.056 61.303 58.000 -1.255 0.000 1.285 148 F CB -0.296 38.343 39.000 -0.603 0.000 1.032 148 F HN 0.289 8.452 8.300 -0.229 0.000 0.495 149 M N -1.599 117.867 119.600 -0.223 0.000 2.191 149 M HA -0.213 4.193 4.480 -0.124 0.000 0.262 149 M C 1.511 177.708 176.300 -0.172 0.000 1.083 149 M CA 2.012 57.221 55.300 -0.151 0.000 1.154 149 M CB 0.080 32.618 32.600 -0.103 0.000 1.344 149 M HN 0.418 8.474 8.290 -0.152 0.142 0.431 150 N N -0.976 117.630 118.700 -0.156 0.000 2.084 150 N HA -0.152 4.533 4.740 -0.092 0.000 0.190 150 N C 1.057 176.453 175.510 -0.190 0.000 1.030 150 N CA 2.086 55.068 53.050 -0.113 0.000 0.849 150 N CB 0.642 39.111 38.487 -0.030 0.000 1.012 150 N HN -0.571 7.678 8.380 -0.127 0.055 0.423 151 A N -0.032 122.554 122.820 -0.390 0.000 1.838 151 A HA -0.147 3.813 4.320 -0.600 0.000 0.215 151 A C 0.584 177.728 177.584 -0.733 0.000 1.273 151 A CA 1.093 52.586 52.037 -0.908 0.000 0.602 151 A CB 0.173 18.224 19.000 -1.582 0.000 0.934 151 A HN 0.521 8.311 8.150 -0.370 0.137 0.461 152 R N 0.000 120.046 120.500 -0.757 0.000 2.786 152 R HA 0.000 4.474 4.340 0.223 0.000 0.208 152 R CA 0.000 56.025 56.100 -0.126 0.000 0.921 152 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 152 R HN 0.000 7.571 8.270 -1.166 0.000 0.535