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 1x5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAT DWLSAETFES DLDETRVPEV PSSLHVRPLV TSIVVSWTPP DATA SEQUENCE ENQNIVVRGY AIGYGIGSPH AQTIKVDYKQ RYYTIENLDP SSHYVITLKA DATA SEQUENCE FNNVGEGIPL YESAVTRPHT SGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.846 118.547 115.700 0.001 0.000 2.653 2 S HA 0.291 4.762 4.470 0.001 0.000 0.272 2 S C -0.018 174.583 174.600 0.001 0.000 1.221 2 S CA -0.282 57.919 58.200 0.001 0.000 1.149 2 S CB 1.013 64.213 63.200 0.001 0.000 1.029 2 S HN 0.063 8.374 8.310 0.001 0.000 0.481 3 S N 4.136 119.837 115.700 0.001 0.000 3.425 3 S HA -0.373 4.098 4.470 0.002 0.000 0.377 3 S C 1.140 175.741 174.600 0.002 0.000 0.989 3 S CA 0.132 58.333 58.200 0.002 0.000 1.183 3 S CB -0.470 62.731 63.200 0.002 0.000 0.908 3 S HN 0.477 8.788 8.310 0.001 0.000 0.472 4 G N 0.403 109.204 108.800 0.002 0.000 2.616 4 G HA2 -0.282 3.679 3.960 0.002 0.000 0.361 4 G HA3 -0.282 3.679 3.960 0.002 0.000 0.361 4 G C -0.931 173.970 174.900 0.002 0.000 1.361 4 G CA 0.209 45.310 45.100 0.002 0.000 0.969 4 G HN 0.025 8.303 8.290 0.002 0.013 0.528 5 S N -1.252 114.449 115.700 0.002 0.000 2.661 5 S HA 0.145 4.617 4.470 0.003 0.000 0.268 5 S C -0.699 173.903 174.600 0.003 0.000 1.162 5 S CA -0.427 57.774 58.200 0.003 0.000 0.817 5 S CB 1.479 64.680 63.200 0.003 0.000 1.141 5 S HN 0.152 8.464 8.310 0.002 0.000 0.477 6 S N -1.333 114.369 115.700 0.003 0.000 2.672 6 S HA 0.721 5.194 4.470 0.004 0.000 0.271 6 S C -2.092 172.511 174.600 0.004 0.000 1.171 6 S CA -0.557 57.645 58.200 0.004 0.000 0.817 6 S CB 1.448 64.650 63.200 0.004 0.000 1.150 6 S HN 0.308 8.620 8.310 0.003 0.000 0.478 7 G N 2.518 111.321 108.800 0.005 0.000 3.329 7 G HA2 0.364 4.327 3.960 0.006 0.000 0.313 7 G HA3 0.364 4.327 3.960 0.006 0.000 0.313 7 G C -2.725 172.180 174.900 0.007 0.000 1.611 7 G CA -0.709 44.394 45.100 0.006 0.000 0.991 7 G HN 0.298 8.591 8.290 0.005 0.000 0.508 8 P HA 0.151 4.577 4.420 0.010 0.000 0.272 8 P C -1.549 175.759 177.300 0.012 0.000 1.223 8 P CA -0.294 62.812 63.100 0.010 0.000 0.784 8 P CB 1.187 32.892 31.700 0.009 0.000 0.923 9 A N 0.775 123.604 122.820 0.015 0.000 2.577 9 A HA 0.668 5.001 4.320 0.021 0.000 0.297 9 A C -1.482 176.118 177.584 0.026 0.000 1.060 9 A CA -0.262 51.787 52.037 0.020 0.000 0.697 9 A CB 2.324 21.336 19.000 0.019 0.000 1.281 9 A HN 0.631 8.790 8.150 0.015 0.000 0.402 10 T N 0.951 115.526 114.554 0.035 0.000 3.289 10 T HA 0.375 4.754 4.350 0.048 0.000 0.370 10 T C -2.472 172.268 174.700 0.067 0.000 1.546 10 T CA 0.476 62.604 62.100 0.046 0.000 1.144 10 T CB 1.205 70.094 68.868 0.036 0.000 1.379 10 T HN 0.478 8.739 8.240 0.035 0.000 0.478 11 D N 4.022 124.481 120.400 0.099 0.000 2.728 11 D HA 0.094 4.830 4.640 0.159 0.000 0.249 11 D C -1.604 174.845 176.300 0.249 0.000 1.225 11 D CA -0.111 53.989 54.000 0.166 0.000 0.748 11 D CB 1.374 42.265 40.800 0.152 0.000 1.326 11 D HN 0.211 8.636 8.370 0.092 0.000 0.426 12 W N 0.891 122.198 121.300 0.011 0.000 2.436 12 W HA 0.428 5.096 4.660 0.015 0.000 0.347 12 W C -1.903 174.627 176.519 0.018 0.000 1.136 12 W CA -0.563 56.791 57.345 0.014 0.000 1.286 12 W CB 0.454 29.922 29.460 0.013 0.000 1.253 12 W HN -0.064 8.501 8.180 0.641 0.000 0.617 13 L N -0.168 120.894 121.223 -0.268 0.000 2.397 13 L HA 0.301 4.290 4.340 -0.586 0.000 0.251 13 L C -1.175 175.414 176.870 -0.469 0.000 1.064 13 L CA -1.742 52.846 54.840 -0.421 0.000 0.859 13 L CB 1.417 43.379 42.059 -0.160 0.000 1.468 13 L HN -0.534 7.651 8.230 -0.074 0.000 0.411 14 S N 1.729 117.203 115.700 -0.376 0.000 2.516 14 S HA 0.312 4.615 4.470 -0.278 0.000 0.268 14 S C -1.425 173.103 174.600 -0.121 0.000 1.251 14 S CA -0.232 57.804 58.200 -0.274 0.000 1.153 14 S CB -0.738 62.288 63.200 -0.291 0.000 1.009 14 S HN 0.292 8.412 8.310 -0.317 0.000 0.479 15 A N 4.638 127.411 122.820 -0.079 0.000 2.567 15 A HA 0.021 4.326 4.320 -0.025 0.000 0.291 15 A C -1.931 175.644 177.584 -0.015 0.000 1.048 15 A CA -0.545 51.474 52.037 -0.030 0.000 0.661 15 A CB 1.372 20.368 19.000 -0.007 0.000 1.288 15 A HN -0.026 8.070 8.150 -0.089 0.000 0.424 16 E N -0.685 119.511 120.200 -0.007 0.000 2.451 16 E HA -0.079 4.271 4.350 -0.000 0.000 0.256 16 E C -0.708 175.912 176.600 0.034 0.000 1.294 16 E CA 0.164 56.566 56.400 0.003 0.000 1.005 16 E CB 0.351 30.043 29.700 -0.014 0.000 0.990 16 E HN 0.061 8.411 8.360 -0.017 0.000 0.505 17 T N 1.615 116.193 114.554 0.040 0.000 3.256 17 T HA 0.100 4.500 4.350 0.082 0.000 0.237 17 T C -1.313 173.471 174.700 0.141 0.000 0.908 17 T CA -0.445 61.700 62.100 0.075 0.000 0.966 17 T CB -0.850 68.048 68.868 0.050 0.000 1.134 17 T HN 0.344 8.595 8.240 0.018 0.000 0.573 18 F N 0.504 120.432 119.950 -0.036 0.000 2.926 18 F HA -0.452 4.042 4.527 -0.056 0.000 0.236 18 F C -1.450 174.331 175.800 -0.033 0.000 1.013 18 F CA 0.313 58.289 58.000 -0.041 0.000 0.826 18 F CB -0.730 38.251 39.000 -0.032 0.000 0.695 18 F HN -0.575 7.742 8.300 0.175 0.088 0.810 19 E N -1.097 119.006 120.200 -0.161 0.000 2.652 19 E HA -0.268 4.022 4.350 -0.100 0.000 0.255 19 E C 1.290 177.688 176.600 -0.337 0.000 0.952 19 E CA 1.137 57.429 56.400 -0.179 0.000 0.947 19 E CB 0.568 30.196 29.700 -0.120 0.000 0.912 19 E HN -0.410 7.889 8.360 -0.085 0.009 0.489 20 S N 6.988 122.540 115.700 -0.246 0.000 2.481 20 S HA -0.287 3.938 4.470 -0.409 0.000 0.231 20 S C 0.726 175.215 174.600 -0.185 0.000 0.996 20 S CA 2.311 60.361 58.200 -0.250 0.000 0.942 20 S CB -0.074 63.057 63.200 -0.115 0.000 0.768 20 S HN 0.497 8.720 8.310 -0.144 0.000 0.520 21 D N 0.091 120.405 120.400 -0.142 0.000 2.123 21 D HA -0.197 4.393 4.640 -0.082 0.000 0.196 21 D C 0.268 176.499 176.300 -0.116 0.000 0.992 21 D CA 1.370 55.308 54.000 -0.103 0.000 0.833 21 D CB 0.051 40.804 40.800 -0.078 0.000 0.954 21 D HN -0.247 7.998 8.370 -0.135 0.044 0.455 22 L N -1.668 119.461 121.223 -0.156 0.000 2.613 22 L HA -0.359 3.914 4.340 -0.111 0.000 0.304 22 L C 0.192 176.987 176.870 -0.125 0.000 1.266 22 L CA 0.708 55.459 54.840 -0.148 0.000 0.868 22 L CB 0.084 42.020 42.059 -0.205 0.000 1.111 22 L HN -0.820 7.290 8.230 -0.186 0.009 0.515 23 D N 1.606 121.952 120.400 -0.090 0.000 2.416 23 D HA -0.122 4.481 4.640 -0.062 0.000 0.240 23 D C -0.640 175.618 176.300 -0.069 0.000 1.250 23 D CA 0.964 54.924 54.000 -0.066 0.000 0.967 23 D CB -0.300 40.474 40.800 -0.044 0.000 1.059 23 D HN -0.038 8.179 8.370 -0.082 0.103 0.512 24 E N 5.576 125.732 120.200 -0.073 0.000 2.693 24 E HA 0.227 4.547 4.350 -0.050 0.000 0.214 24 E C -0.643 175.940 176.600 -0.028 0.000 0.990 24 E CA -0.883 55.483 56.400 -0.057 0.000 1.047 24 E CB 0.764 30.416 29.700 -0.080 0.000 1.039 24 E HN -0.201 8.113 8.360 -0.077 0.000 0.475 25 T N -1.024 113.515 114.554 -0.026 0.000 3.065 25 T HA -0.054 4.292 4.350 -0.007 0.000 0.252 25 T C 0.182 174.879 174.700 -0.005 0.000 1.099 25 T CA 0.868 62.960 62.100 -0.012 0.000 1.063 25 T CB 0.573 69.432 68.868 -0.014 0.000 0.948 25 T HN -0.729 7.582 8.240 -0.033 -0.090 0.506 26 R N -0.910 119.586 120.500 -0.006 0.000 2.855 26 R HA 0.328 4.672 4.340 0.006 0.000 0.266 26 R C -2.788 173.514 176.300 0.003 0.000 1.034 26 R CA -1.717 54.384 56.100 0.001 0.000 0.944 26 R CB 2.603 32.904 30.300 0.001 0.000 1.219 26 R HN -0.968 7.244 8.270 -0.014 0.049 0.474 27 V N -3.890 116.032 119.914 0.012 0.000 2.732 27 V HA 0.373 4.674 4.120 0.012 -0.174 0.297 27 V C -1.340 174.764 176.094 0.016 0.000 1.060 27 V CA -3.550 58.760 62.300 0.017 0.000 1.038 27 V CB 0.841 32.684 31.823 0.033 0.000 1.003 27 V HN 0.144 8.343 8.190 0.015 0.000 0.481 28 P HA 0.134 4.564 4.420 0.017 0.000 0.268 28 P C -0.600 176.728 177.300 0.046 0.000 1.282 28 P CA -0.298 62.812 63.100 0.018 0.000 0.880 28 P CB -0.721 30.972 31.700 -0.011 0.000 0.971 29 E N 4.456 124.684 120.200 0.047 0.000 2.455 29 E HA -0.338 4.044 4.350 0.054 0.000 0.259 29 E C -0.314 176.331 176.600 0.075 0.000 1.245 29 E CA -0.407 56.026 56.400 0.055 0.000 1.013 29 E CB 0.175 29.902 29.700 0.045 0.000 0.978 29 E HN -0.329 8.054 8.360 0.037 0.000 0.479 30 V N 1.042 121.001 119.914 0.076 0.000 2.832 30 V HA -0.316 3.863 4.120 0.099 0.000 0.299 30 V C -1.064 175.088 176.094 0.096 0.000 1.201 30 V CA 0.337 62.690 62.300 0.088 0.000 1.325 30 V CB 0.688 32.558 31.823 0.078 0.000 0.871 30 V HN 0.188 8.418 8.190 0.066 0.000 0.509 31 P HA 0.210 4.710 4.420 0.133 0.000 0.273 31 P C -0.564 176.794 177.300 0.096 0.000 1.250 31 P CA -0.819 62.353 63.100 0.121 0.000 0.793 31 P CB 1.135 32.910 31.700 0.125 0.000 1.011 32 S N -2.236 113.519 115.700 0.091 0.000 2.372 32 S HA -0.351 4.224 4.470 0.064 -0.067 0.227 32 S C 0.593 175.239 174.600 0.076 0.000 1.044 32 S CA 2.324 60.568 58.200 0.073 0.000 1.050 32 S CB 0.457 63.696 63.200 0.064 0.000 0.901 32 S HN 0.103 8.473 8.310 0.100 0.000 0.447 33 S N -2.846 112.910 115.700 0.093 0.000 2.669 33 S HA 0.073 4.602 4.470 0.098 0.000 0.266 33 S C -1.926 172.757 174.600 0.138 0.000 1.149 33 S CA -0.147 58.115 58.200 0.103 0.000 0.842 33 S CB 1.325 64.578 63.200 0.087 0.000 1.160 33 S HN -0.791 7.579 8.310 0.103 0.002 0.487 34 L N 1.082 122.397 121.223 0.154 0.000 2.580 34 L HA 0.272 4.759 4.340 0.247 0.000 0.266 34 L C -2.473 174.522 176.870 0.209 0.000 0.955 34 L CA 0.487 55.444 54.840 0.196 0.000 0.886 34 L CB 3.387 45.543 42.059 0.161 0.000 1.263 34 L HN 0.247 8.560 8.230 0.138 0.000 0.406 35 H N 6.872 126.011 119.070 0.116 0.000 2.472 35 H HA 0.344 4.945 4.556 0.074 0.000 0.338 35 H C -2.468 172.917 175.328 0.096 0.000 1.133 35 H CA -1.319 54.777 56.048 0.079 0.000 1.216 35 H CB 3.632 33.414 29.762 0.033 0.000 1.497 35 H HN 0.872 9.323 8.280 0.284 0.000 0.500 36 V N -0.751 118.820 119.914 -0.573 0.000 2.709 36 V HA 0.385 4.423 4.120 -0.358 -0.132 0.308 36 V C -1.854 173.921 176.094 -0.531 0.000 1.062 36 V CA -2.952 59.086 62.300 -0.436 0.000 0.901 36 V CB 2.844 34.608 31.823 -0.098 0.000 1.003 36 V HN 0.143 8.108 8.190 -0.375 0.000 0.425 37 R N 4.985 125.279 120.500 -0.344 0.000 2.371 37 R HA 0.482 4.756 4.340 -0.109 0.000 0.312 37 R C -2.388 173.870 176.300 -0.070 0.000 0.980 37 R CA -3.834 52.170 56.100 -0.161 0.000 0.867 37 R CB 2.992 33.231 30.300 -0.101 0.000 1.163 37 R HN 0.409 8.414 8.270 -0.265 0.106 0.492 38 P HA 0.011 4.423 4.420 -0.014 0.000 0.271 38 P C -1.725 175.567 177.300 -0.014 0.000 1.226 38 P CA -0.148 62.950 63.100 -0.004 0.000 0.765 38 P CB 0.518 32.241 31.700 0.039 0.000 0.835 39 L N 3.432 124.637 121.223 -0.030 0.000 2.341 39 L HA 0.317 4.638 4.340 -0.031 0.000 0.267 39 L C 1.462 178.312 176.870 -0.034 0.000 1.009 39 L CA -2.207 52.611 54.840 -0.037 0.000 0.819 39 L CB 3.522 45.552 42.059 -0.048 0.000 1.323 39 L HN 0.258 8.463 8.230 -0.043 0.000 0.425 40 V N 1.455 121.341 119.914 -0.048 0.000 2.232 40 V HA -0.460 3.815 4.120 -0.036 -0.176 0.254 40 V C 0.412 176.502 176.094 -0.006 0.000 1.058 40 V CA 4.239 66.505 62.300 -0.057 0.000 1.048 40 V CB 0.036 31.760 31.823 -0.165 0.000 0.668 40 V HN 0.606 8.762 8.190 -0.057 0.000 0.462 41 T N -10.312 104.234 114.554 -0.013 0.000 3.228 41 T HA 0.108 4.474 4.350 0.027 0.000 0.278 41 T C -1.054 173.616 174.700 -0.050 0.000 1.014 41 T CA -0.755 61.351 62.100 0.010 0.000 0.904 41 T CB -0.467 68.442 68.868 0.068 0.000 1.110 41 T HN -0.208 8.007 8.240 -0.041 0.000 0.541 42 S N 0.558 116.213 115.700 -0.075 0.000 2.776 42 S HA 0.934 5.514 4.470 -0.134 -0.190 0.292 42 S C -2.145 172.386 174.600 -0.115 0.000 1.187 42 S CA -1.139 57.000 58.200 -0.102 0.000 0.834 42 S CB 3.929 67.087 63.200 -0.070 0.000 1.199 42 S HN -0.525 7.541 8.310 -0.061 0.207 0.514 43 I N -0.260 120.246 120.570 -0.107 0.000 2.622 43 I HA 0.247 4.546 4.170 -0.070 -0.171 0.283 43 I C -1.832 174.270 176.117 -0.025 0.000 1.202 43 I CA 0.112 61.361 61.300 -0.085 0.000 1.075 43 I CB 3.628 41.545 38.000 -0.137 0.000 1.274 43 I HN 0.024 8.176 8.210 -0.097 0.000 0.450 44 V N 8.648 128.551 119.914 -0.018 0.000 2.352 44 V HA -0.030 4.282 4.120 0.119 -0.120 0.253 44 V C -0.666 175.450 176.094 0.036 0.000 1.083 44 V CA 0.667 62.988 62.300 0.035 0.000 0.993 44 V CB -0.233 31.565 31.823 -0.042 0.000 1.111 44 V HN 0.455 8.619 8.190 -0.044 0.000 0.490 45 V N 11.099 131.118 119.914 0.174 0.000 2.356 45 V HA 0.036 4.207 4.120 0.085 0.000 0.258 45 V C -1.119 175.184 176.094 0.349 0.000 1.065 45 V CA 0.119 62.557 62.300 0.231 0.000 0.935 45 V CB -0.044 31.968 31.823 0.315 0.000 1.061 45 V HN 1.016 9.253 8.190 0.240 0.097 0.484 46 S N 7.619 123.417 115.700 0.163 0.000 2.437 46 S HA 0.535 5.083 4.470 -0.068 -0.119 0.305 46 S C -0.936 173.771 174.600 0.179 0.000 1.109 46 S CA -1.781 56.461 58.200 0.071 0.000 1.099 46 S CB 1.353 64.555 63.200 0.005 0.000 1.004 46 S HN 0.198 8.518 8.310 0.017 0.000 0.475 47 W N 2.247 123.582 121.300 0.059 0.000 3.164 47 W HA 0.392 5.065 4.660 0.023 0.000 0.325 47 W C -1.856 174.640 176.519 -0.038 0.000 1.228 47 W CA -1.358 55.981 57.345 -0.011 0.000 1.024 47 W CB 2.054 31.455 29.460 -0.099 0.000 1.534 47 W HN 0.529 8.282 8.180 -0.712 0.000 0.614 48 T N -4.466 110.203 114.554 0.192 0.000 2.933 48 T HA 0.445 4.783 4.350 -0.020 0.000 0.305 48 T C -1.927 172.844 174.700 0.118 0.000 1.092 48 T CA -3.212 58.933 62.100 0.074 0.000 1.008 48 T CB 1.438 70.335 68.868 0.048 0.000 1.102 48 T HN -0.192 8.225 8.240 0.294 0.000 0.469 49 P HA 0.173 4.716 4.420 0.205 0.000 0.272 49 P C -1.782 175.595 177.300 0.127 0.000 1.240 49 P CA -1.860 61.335 63.100 0.158 0.000 0.791 49 P CB -0.836 30.971 31.700 0.179 0.000 0.978 50 P HA 0.045 4.592 4.420 0.091 -0.072 0.271 50 P C 0.220 177.562 177.300 0.070 0.000 1.220 50 P CA -0.527 62.632 63.100 0.099 0.000 0.768 50 P CB 0.696 32.455 31.700 0.099 0.000 0.848 51 E N 1.906 122.138 120.200 0.053 0.000 2.172 51 E HA -0.486 3.886 4.350 0.036 0.000 0.213 51 E C 0.142 176.761 176.600 0.032 0.000 1.051 51 E CA 3.138 59.561 56.400 0.038 0.000 0.860 51 E CB -0.218 29.500 29.700 0.030 0.000 0.755 51 E HN 0.355 8.747 8.360 0.055 0.000 0.462 52 N N -2.517 116.202 118.700 0.031 0.000 2.406 52 N HA -0.164 4.584 4.740 0.014 0.000 0.265 52 N C 0.106 175.628 175.510 0.020 0.000 1.203 52 N CA 0.695 53.757 53.050 0.020 0.000 0.945 52 N CB -0.421 38.075 38.487 0.016 0.000 1.165 52 N HN -0.109 8.286 8.380 0.036 0.007 0.485 53 Q N 3.810 123.616 119.800 0.011 0.000 2.296 53 Q HA 0.150 4.500 4.340 0.016 0.000 0.273 53 Q C -0.938 175.053 176.000 -0.016 0.000 0.900 53 Q CA 0.131 55.938 55.803 0.006 0.000 0.993 53 Q CB -0.914 27.828 28.738 0.007 0.000 1.132 53 Q HN 0.402 8.676 8.270 0.008 0.000 0.439 54 N N -2.027 116.661 118.700 -0.021 0.000 2.382 54 N HA 0.025 4.736 4.740 -0.049 0.000 0.200 54 N C -0.816 174.662 175.510 -0.053 0.000 1.122 54 N CA 0.246 53.272 53.050 -0.040 0.000 0.870 54 N CB 1.433 39.900 38.487 -0.033 0.000 1.176 54 N HN -0.147 8.215 8.380 -0.010 0.012 0.474 55 I N 1.159 121.706 120.570 -0.038 0.000 2.533 55 I HA -0.198 4.168 4.170 -0.054 -0.229 0.284 55 I C -0.192 175.884 176.117 -0.069 0.000 1.109 55 I CA 0.881 62.153 61.300 -0.046 0.000 1.412 55 I CB 0.257 38.243 38.000 -0.023 0.000 1.396 55 I HN -0.758 7.439 8.210 -0.021 0.000 0.543 56 V N 9.241 129.101 119.914 -0.089 0.000 2.425 56 V HA -0.197 3.850 4.120 -0.123 0.000 0.276 56 V C -0.629 175.392 176.094 -0.122 0.000 1.017 56 V CA 0.037 62.273 62.300 -0.107 0.000 1.062 56 V CB -0.537 31.228 31.823 -0.097 0.000 0.997 56 V HN -0.116 8.022 8.190 -0.086 0.000 0.476 57 V N 8.516 128.332 119.914 -0.163 0.000 2.328 57 V HA 0.057 4.004 4.120 -0.288 0.000 0.278 57 V C -0.293 175.622 176.094 -0.299 0.000 1.021 57 V CA -1.333 60.810 62.300 -0.260 0.000 0.838 57 V CB -0.028 31.654 31.823 -0.235 0.000 0.999 57 V HN -0.009 8.087 8.190 -0.158 0.000 0.447 58 R N 6.287 126.576 120.500 -0.350 0.000 2.062 58 R HA 0.045 4.332 4.340 -0.087 0.000 0.226 58 R C -0.158 175.965 176.300 -0.295 0.000 1.125 58 R CA 1.137 57.093 56.100 -0.239 0.000 0.966 58 R CB 1.060 31.242 30.300 -0.195 0.000 0.861 58 R HN 0.334 8.365 8.270 -0.397 0.000 0.433 59 G N -6.615 101.659 108.800 -0.876 0.000 2.495 59 G HA2 0.331 4.029 3.960 -0.438 0.000 0.294 59 G HA3 0.331 4.008 3.960 -0.472 0.000 0.294 59 G C -3.162 170.932 174.900 -1.342 0.000 1.397 59 G CA 0.381 44.989 45.100 -0.821 0.000 0.790 59 G HN -0.707 6.848 8.290 -1.224 0.000 0.486 60 Y N -2.561 117.598 120.300 -0.234 0.000 2.659 60 Y HA 0.787 5.443 4.550 -0.024 -0.120 0.333 60 Y C -1.783 174.204 175.900 0.146 0.000 1.064 60 Y CA -2.228 55.824 58.100 -0.081 0.000 1.141 60 Y CB 4.443 42.693 38.460 -0.351 0.000 1.316 60 Y HN -0.479 7.839 8.280 0.063 0.000 0.509 61 A N -1.887 121.051 122.820 0.197 0.000 2.355 61 A HA 0.717 5.171 4.320 0.008 -0.130 0.317 61 A C -2.350 175.150 177.584 -0.140 0.000 1.094 61 A CA -2.032 50.012 52.037 0.012 0.000 0.764 61 A CB 3.184 22.165 19.000 -0.031 0.000 1.230 61 A HN 0.258 8.523 8.150 0.191 0.000 0.448 62 I N 2.696 123.161 120.570 -0.175 0.000 2.390 62 I HA 0.604 4.890 4.170 -0.176 -0.221 0.283 62 I C -0.290 175.780 176.117 -0.077 0.000 1.016 62 I CA -1.444 59.758 61.300 -0.164 0.000 1.151 62 I CB 1.997 39.877 38.000 -0.200 0.000 1.293 62 I HN 0.605 8.611 8.210 -0.158 0.108 0.458 63 G N 6.799 115.542 108.800 -0.096 0.000 2.343 63 G HA2 0.670 4.729 3.960 -0.160 0.000 0.319 63 G HA3 0.670 4.503 3.960 -0.211 0.000 0.319 63 G C -2.378 172.508 174.900 -0.022 0.000 1.126 63 G CA -1.540 43.482 45.100 -0.129 0.000 0.889 63 G HN -0.121 8.096 8.290 -0.121 0.000 0.457 64 Y N -0.222 120.035 120.300 -0.072 0.000 2.581 64 Y HA 0.875 5.667 4.550 -0.010 -0.248 0.345 64 Y C -2.112 173.820 175.900 0.053 0.000 1.036 64 Y CA -2.963 55.144 58.100 0.011 0.000 1.042 64 Y CB 2.873 41.367 38.460 0.056 0.000 1.289 64 Y HN 0.707 8.737 8.280 -0.418 0.000 0.471 65 G N -1.619 107.323 108.800 0.237 0.000 2.301 65 G HA2 -0.147 3.926 3.960 0.188 0.000 0.290 65 G HA3 -0.147 3.857 3.960 -0.086 -0.095 0.290 65 G C -1.918 172.873 174.900 -0.181 0.000 1.669 65 G CA -0.313 44.807 45.100 0.034 0.000 0.945 65 G HN 0.054 8.570 8.290 0.377 0.000 0.710 66 I N 1.593 121.954 120.570 -0.349 0.000 2.581 66 I HA -0.197 3.671 4.170 -0.504 0.000 0.285 66 I C 1.536 177.530 176.117 -0.206 0.000 1.129 66 I CA 1.579 62.644 61.300 -0.390 0.000 1.397 66 I CB -1.075 36.693 38.000 -0.386 0.000 1.399 66 I HN 0.336 8.356 8.210 -0.316 0.000 0.537 67 G N 5.447 114.136 108.800 -0.184 0.000 2.399 67 G HA2 -0.329 3.603 3.960 -0.046 0.000 0.216 67 G HA3 -0.329 3.594 3.960 -0.062 0.000 0.216 67 G C -0.480 174.397 174.900 -0.038 0.000 1.096 67 G CA -0.282 44.771 45.100 -0.078 0.000 0.650 67 G HN 0.281 8.410 8.290 -0.269 0.000 0.512 68 S N -0.399 115.267 115.700 -0.056 0.000 2.535 68 S HA 0.293 4.760 4.470 -0.005 0.000 0.272 68 S C -1.941 172.616 174.600 -0.070 0.000 1.149 68 S CA -2.943 55.251 58.200 -0.011 0.000 0.888 68 S CB 1.069 64.318 63.200 0.081 0.000 1.110 68 S HN -0.353 7.817 8.310 -0.091 0.085 0.463 69 P HA 0.061 4.267 4.420 -0.172 0.112 0.223 69 P C 0.290 177.445 177.300 -0.243 0.000 1.151 69 P CA 1.108 64.075 63.100 -0.222 0.000 0.787 69 P CB 0.640 32.143 31.700 -0.329 0.000 0.788 70 H N -1.971 117.016 119.070 -0.139 0.000 2.460 70 H HA -0.386 4.093 4.556 -0.127 0.000 0.297 70 H C 1.354 176.588 175.328 -0.158 0.000 1.103 70 H CA 3.070 59.042 56.048 -0.127 0.000 1.292 70 H CB -0.562 29.149 29.762 -0.085 0.000 1.376 70 H HN -0.435 7.768 8.280 -0.068 0.037 0.531 71 A N -0.877 121.904 122.820 -0.065 0.000 1.870 71 A HA -0.295 3.979 4.320 -0.076 0.000 0.219 71 A C 0.855 178.304 177.584 -0.224 0.000 1.224 71 A CA 2.092 54.050 52.037 -0.131 0.000 0.650 71 A CB -0.015 18.895 19.000 -0.150 0.000 0.836 71 A HN -0.635 7.453 8.150 -0.048 0.034 0.454 72 Q N -3.009 116.530 119.800 -0.436 0.000 2.423 72 Q HA 0.300 4.455 4.340 -0.310 0.000 0.278 72 Q C -1.546 174.156 176.000 -0.497 0.000 1.097 72 Q CA -1.085 54.394 55.803 -0.540 0.000 0.809 72 Q CB 4.690 32.879 28.738 -0.915 0.000 1.391 72 Q HN -0.443 7.523 8.270 -0.506 0.000 0.428 73 T N 1.935 116.325 114.554 -0.275 0.000 2.912 73 T HA 0.579 5.008 4.350 -0.175 -0.184 0.299 73 T C -1.128 173.513 174.700 -0.099 0.000 1.052 73 T CA -0.788 61.208 62.100 -0.174 0.000 0.996 73 T CB 2.450 71.221 68.868 -0.162 0.000 1.070 73 T HN 0.156 8.268 8.240 -0.213 0.000 0.465 74 I N 4.356 124.866 120.570 -0.099 0.000 2.466 74 I HA 0.207 4.306 4.170 -0.118 0.000 0.289 74 I C -1.732 174.285 176.117 -0.168 0.000 1.026 74 I CA -0.955 60.248 61.300 -0.160 0.000 1.078 74 I CB 3.012 40.812 38.000 -0.332 0.000 1.249 74 I HN 0.994 9.018 8.210 -0.102 0.125 0.429 75 K N 7.135 127.472 120.400 -0.104 0.000 2.182 75 K HA 0.592 5.069 4.320 0.010 -0.152 0.262 75 K C -0.634 175.978 176.600 0.020 0.000 0.957 75 K CA -1.431 54.848 56.287 -0.012 0.000 0.842 75 K CB 1.464 33.975 32.500 0.020 0.000 1.099 75 K HN 0.287 8.482 8.250 -0.092 0.000 0.438 76 V N 0.486 120.452 119.914 0.086 0.000 3.084 76 V HA 0.471 4.653 4.120 0.103 0.000 0.311 76 V C -1.505 174.664 176.094 0.126 0.000 1.311 76 V CA -2.739 59.636 62.300 0.126 0.000 1.062 76 V CB 2.540 34.495 31.823 0.220 0.000 1.113 76 V HN -0.047 8.213 8.190 0.118 0.000 0.468 77 D N -1.526 118.916 120.400 0.070 0.000 2.253 77 D HA 0.309 4.926 4.640 -0.038 0.000 0.249 77 D C 1.570 177.869 176.300 -0.000 0.000 1.049 77 D CA -0.351 53.601 54.000 -0.079 0.000 0.929 77 D CB 1.816 42.437 40.800 -0.299 0.000 1.176 77 D HN -0.230 8.187 8.370 0.077 0.000 0.437 78 Y N 1.618 122.013 120.300 0.159 0.000 2.069 78 Y HA -0.560 4.296 4.550 0.511 0.000 0.278 78 Y C 1.239 177.305 175.900 0.275 0.000 1.175 78 Y CA 2.802 61.067 58.100 0.276 0.000 1.134 78 Y CB -0.915 37.621 38.460 0.127 0.000 0.965 78 Y HN -0.249 7.983 8.280 -0.079 0.000 0.498 79 K N -2.385 117.941 120.400 -0.124 0.000 2.097 79 K HA -0.370 4.064 4.320 0.191 0.000 0.214 79 K C 0.590 177.213 176.600 0.038 0.000 1.052 79 K CA 1.807 58.097 56.287 0.005 0.000 0.932 79 K CB -0.597 31.793 32.500 -0.182 0.000 0.716 79 K HN -0.025 7.512 8.250 -1.187 0.000 0.455 80 Q N -1.073 118.754 119.800 0.045 0.000 2.269 80 Q HA -0.193 4.095 4.340 -0.088 0.000 0.300 80 Q C -0.133 175.854 176.000 -0.022 0.000 1.070 80 Q CA 0.548 56.381 55.803 0.051 0.000 0.957 80 Q CB 0.200 29.080 28.738 0.237 0.000 1.131 80 Q HN -0.401 7.782 8.270 0.001 0.088 0.377 81 R N 0.730 120.998 120.500 -0.387 0.000 2.195 81 R HA -0.100 3.749 4.340 -0.818 0.000 0.197 81 R C -1.492 173.844 176.300 -1.608 0.000 0.990 81 R CA 1.094 56.732 56.100 -0.770 0.000 1.048 81 R CB 1.867 31.981 30.300 -0.310 0.000 0.997 81 R HN 0.401 8.462 8.270 -0.348 0.000 0.502 82 Y N -7.352 112.281 120.300 -1.111 0.000 2.597 82 Y HA 0.835 4.647 4.550 -1.444 -0.128 0.340 82 Y C -2.010 173.840 175.900 -0.084 0.000 1.097 82 Y CA -3.018 54.591 58.100 -0.818 0.000 1.037 82 Y CB 2.331 40.559 38.460 -0.387 0.000 1.305 82 Y HN -0.790 6.996 8.280 -0.823 0.000 0.463 83 Y N 1.187 121.624 120.300 0.227 0.000 2.361 83 Y HA 0.303 4.822 4.550 -0.053 0.000 0.337 83 Y C -1.611 174.376 175.900 0.145 0.000 0.965 83 Y CA -1.351 56.840 58.100 0.152 0.000 1.091 83 Y CB 4.287 42.910 38.460 0.271 0.000 1.182 83 Y HN 0.844 9.392 8.280 0.635 0.113 0.450 84 T N 9.038 123.483 114.554 -0.181 0.000 3.005 84 T HA 0.171 4.725 4.350 0.062 -0.166 0.323 84 T C -0.947 173.696 174.700 -0.095 0.000 1.131 84 T CA 0.264 62.327 62.100 -0.061 0.000 0.977 84 T CB -0.395 68.436 68.868 -0.062 0.000 1.055 84 T HN 0.503 8.392 8.240 -0.585 0.000 0.562 85 I N 8.843 129.433 120.570 0.033 0.000 2.471 85 I HA -0.230 3.990 4.170 0.083 0.000 0.294 85 I C -0.843 175.201 176.117 -0.122 0.000 1.123 85 I CA 0.691 61.970 61.300 -0.035 0.000 1.336 85 I CB -0.808 37.052 38.000 -0.234 0.000 1.430 85 I HN 0.182 8.433 8.210 0.068 0.000 0.533 86 E N 6.554 126.702 120.200 -0.087 0.000 2.561 86 E HA 0.056 4.354 4.350 -0.087 0.000 0.254 86 E C -0.744 175.810 176.600 -0.076 0.000 1.213 86 E CA -0.733 55.620 56.400 -0.079 0.000 0.995 86 E CB 1.412 31.079 29.700 -0.055 0.000 1.233 86 E HN -0.214 8.113 8.360 -0.055 0.000 0.556 87 N N -4.574 114.099 118.700 -0.044 0.000 2.705 87 N HA -0.446 4.291 4.740 -0.005 0.000 0.255 87 N C -0.777 174.709 175.510 -0.040 0.000 1.008 87 N CA 0.837 53.873 53.050 -0.022 0.000 0.742 87 N CB -1.776 36.708 38.487 -0.004 0.000 0.906 87 N HN 0.268 8.627 8.380 -0.034 0.000 0.541 88 L N -2.091 119.089 121.223 -0.072 0.000 2.421 88 L HA 0.196 4.480 4.340 -0.093 0.000 0.267 88 L C -0.434 176.438 176.870 0.003 0.000 1.036 88 L CA -1.492 53.278 54.840 -0.116 0.000 0.829 88 L CB 2.555 44.416 42.059 -0.330 0.000 1.437 88 L HN -0.380 7.812 8.230 -0.063 0.000 0.488 89 D N -0.322 120.130 120.400 0.086 0.000 2.349 89 D HA 0.304 5.019 4.640 0.124 0.000 0.232 89 D C -2.416 174.007 176.300 0.206 0.000 1.071 89 D CA -3.036 51.073 54.000 0.182 0.000 0.832 89 D CB 1.635 42.589 40.800 0.255 0.000 1.086 89 D HN -0.139 8.262 8.370 0.052 0.000 0.504 90 P HA -0.018 4.567 4.420 0.128 -0.088 0.273 90 P C -0.319 177.068 177.300 0.145 0.000 1.250 90 P CA -0.269 62.918 63.100 0.144 0.000 0.793 90 P CB 0.999 32.798 31.700 0.165 0.000 1.011 91 S N -1.661 114.115 115.700 0.126 0.000 3.631 91 S HA -0.454 4.165 4.470 0.098 -0.090 0.366 91 S C -1.410 173.261 174.600 0.118 0.000 0.993 91 S CA 1.779 60.043 58.200 0.108 0.000 1.167 91 S CB -0.902 62.350 63.200 0.087 0.000 0.909 91 S HN 0.269 8.648 8.310 0.115 0.000 0.478 92 S N -0.878 114.921 115.700 0.164 0.000 2.566 92 S HA 0.140 4.666 4.470 0.093 0.000 0.273 92 S C -1.799 172.925 174.600 0.206 0.000 1.157 92 S CA -0.578 57.707 58.200 0.142 0.000 0.938 92 S CB 3.007 66.276 63.200 0.115 0.000 1.087 92 S HN -0.414 8.011 8.310 0.191 0.000 0.474 93 H N 6.232 125.316 119.070 0.022 0.000 2.944 93 H HA 0.041 4.801 4.556 0.111 -0.137 0.278 93 H C -1.516 173.800 175.328 -0.020 0.000 1.083 93 H CA -0.221 55.853 56.048 0.044 0.000 1.479 93 H CB 0.482 30.257 29.762 0.021 0.000 1.486 93 H HN 0.488 8.858 8.280 0.151 0.000 0.493 94 Y N 6.463 126.721 120.300 -0.071 0.000 2.328 94 Y HA 0.106 4.538 4.550 -0.197 0.000 0.337 94 Y C -0.952 174.837 175.900 -0.184 0.000 1.008 94 Y CA -1.228 56.787 58.100 -0.142 0.000 1.129 94 Y CB 1.573 40.034 38.460 0.002 0.000 1.185 94 Y HN 0.258 8.775 8.280 0.394 0.000 0.476 95 V N 6.220 126.036 119.914 -0.164 0.000 2.356 95 V HA -0.016 4.239 4.120 0.002 -0.134 0.258 95 V C -0.793 175.292 176.094 -0.015 0.000 1.065 95 V CA -0.023 62.220 62.300 -0.094 0.000 0.935 95 V CB 0.078 31.800 31.823 -0.168 0.000 1.061 95 V HN -0.194 7.855 8.190 -0.236 0.000 0.484 96 I N 9.593 130.181 120.570 0.031 0.000 2.353 96 I HA 0.733 5.177 4.170 0.050 -0.244 0.293 96 I C -0.435 175.642 176.117 -0.065 0.000 0.992 96 I CA -1.234 60.080 61.300 0.024 0.000 1.268 96 I CB 1.295 39.335 38.000 0.066 0.000 1.387 96 I HN -0.005 8.246 8.210 0.068 0.000 0.478 97 T N 2.971 117.456 114.554 -0.115 0.000 2.930 97 T HA 0.545 4.943 4.350 -0.138 -0.131 0.290 97 T C -1.490 173.143 174.700 -0.112 0.000 1.052 97 T CA -2.842 59.160 62.100 -0.162 0.000 1.017 97 T CB 3.015 71.704 68.868 -0.299 0.000 1.137 97 T HN 0.589 8.776 8.240 -0.087 0.000 0.511 98 L N 1.553 122.727 121.223 -0.082 0.000 2.505 98 L HA 0.882 5.413 4.340 -0.149 -0.280 0.266 98 L C -2.366 174.492 176.870 -0.019 0.000 0.954 98 L CA -0.511 54.269 54.840 -0.099 0.000 0.852 98 L CB 4.389 46.370 42.059 -0.131 0.000 1.282 98 L HN -0.065 8.220 8.230 -0.053 -0.087 0.403 99 K N 3.194 123.607 120.400 0.022 0.000 2.468 99 K HA 0.485 4.866 4.320 0.101 0.000 0.252 99 K C -2.389 174.338 176.600 0.213 0.000 0.932 99 K CA -1.770 54.579 56.287 0.103 0.000 0.794 99 K CB 3.882 36.426 32.500 0.073 0.000 1.241 99 K HN -0.247 8.001 8.250 -0.003 0.000 0.428 100 A N 3.093 126.037 122.820 0.208 0.000 2.289 100 A HA 0.264 4.615 4.320 0.050 0.000 0.298 100 A C -1.754 175.874 177.584 0.074 0.000 1.208 100 A CA -1.001 51.108 52.037 0.120 0.000 0.845 100 A CB 1.175 20.263 19.000 0.147 0.000 1.125 100 A HN 0.640 8.892 8.150 0.169 0.000 0.517 101 F N 0.260 120.127 119.950 -0.139 0.000 2.565 101 F HA 0.984 5.620 4.527 -0.061 -0.146 0.313 101 F C -2.495 173.234 175.800 -0.118 0.000 1.091 101 F CA -2.559 55.382 58.000 -0.098 0.000 0.915 101 F CB 3.444 42.398 39.000 -0.076 0.000 1.208 101 F HN -0.058 7.890 8.300 -0.587 0.000 0.453 102 N N 2.757 121.470 118.700 0.021 0.000 3.157 102 N HA 0.218 4.865 4.740 -0.156 0.000 0.291 102 N C -1.205 174.351 175.510 0.077 0.000 1.515 102 N CA -1.533 51.490 53.050 -0.045 0.000 0.807 102 N CB 1.966 40.401 38.487 -0.086 0.000 1.672 102 N HN 0.465 8.811 8.380 0.128 0.112 0.592 103 N N -1.463 117.269 118.700 0.052 0.000 2.192 103 N HA -0.297 4.494 4.740 0.084 0.000 0.188 103 N C 1.089 176.633 175.510 0.058 0.000 1.013 103 N CA 2.446 55.537 53.050 0.068 0.000 0.863 103 N CB -0.767 37.763 38.487 0.072 0.000 0.990 103 N HN 0.374 8.768 8.380 0.023 0.000 0.430 104 V N -0.620 119.320 119.914 0.043 0.000 2.358 104 V HA -0.204 3.935 4.120 0.032 0.000 0.246 104 V C 0.524 176.644 176.094 0.043 0.000 1.047 104 V CA 2.133 64.454 62.300 0.035 0.000 1.035 104 V CB 0.542 32.377 31.823 0.020 0.000 0.658 104 V HN -0.419 7.877 8.190 0.033 -0.086 0.452 105 G N -4.055 104.782 108.800 0.061 0.000 2.327 105 G HA2 -0.071 3.930 3.960 0.069 0.000 0.291 105 G HA3 -0.071 3.919 3.960 0.050 0.000 0.291 105 G C -3.001 171.962 174.900 0.105 0.000 1.290 105 G CA -0.135 45.007 45.100 0.069 0.000 0.857 105 G HN -0.500 8.119 8.290 0.064 -0.290 0.520 106 E N -0.746 119.508 120.200 0.091 0.000 2.250 106 E HA 0.275 4.747 4.350 0.203 0.000 0.269 106 E C -0.343 176.308 176.600 0.085 0.000 1.018 106 E CA -1.038 55.433 56.400 0.119 0.000 0.873 106 E CB 1.361 31.101 29.700 0.066 0.000 1.134 106 E HN 0.135 8.531 8.360 0.060 0.000 0.403 107 G N 0.174 109.032 108.800 0.097 0.000 2.890 107 G HA2 0.349 4.346 3.960 0.062 0.000 0.189 107 G HA3 0.349 4.512 3.960 0.080 -0.155 0.189 107 G C -1.410 173.534 174.900 0.073 0.000 1.342 107 G CA -0.902 44.244 45.100 0.076 0.000 1.026 107 G HN 0.242 8.610 8.290 0.129 0.000 0.579 108 I N -3.598 117.016 120.570 0.074 0.000 2.336 108 I HA 0.503 4.717 4.170 0.073 0.000 0.292 108 I C -1.641 174.530 176.117 0.089 0.000 0.991 108 I CA -4.798 56.547 61.300 0.076 0.000 1.227 108 I CB -0.016 38.026 38.000 0.069 0.000 1.366 108 I HN 0.133 8.388 8.210 0.075 0.000 0.466 109 P HA 0.208 4.774 4.420 0.059 -0.111 0.272 109 P C -1.410 175.977 177.300 0.144 0.000 1.240 109 P CA -1.091 62.060 63.100 0.084 0.000 0.791 109 P CB 0.881 32.608 31.700 0.044 0.000 0.978 110 L N -0.427 120.864 121.223 0.114 0.000 2.313 110 L HA 0.257 4.737 4.340 0.233 0.000 0.268 110 L C -1.132 175.858 176.870 0.200 0.000 1.010 110 L CA -1.006 53.941 54.840 0.179 0.000 0.814 110 L CB 3.231 45.361 42.059 0.117 0.000 1.304 110 L HN -0.230 8.014 8.230 0.045 0.013 0.441 111 Y N -0.880 119.446 120.300 0.044 0.000 2.331 111 Y HA 0.152 4.731 4.550 0.047 0.000 0.334 111 Y C -0.573 175.371 175.900 0.072 0.000 0.960 111 Y CA -0.721 57.411 58.100 0.053 0.000 1.130 111 Y CB 1.715 40.207 38.460 0.052 0.000 1.164 111 Y HN 0.171 8.652 8.280 0.335 0.000 0.458 112 E N 3.777 124.061 120.200 0.141 0.000 2.431 112 E HA 0.437 4.881 4.350 0.158 0.000 0.268 112 E C -1.917 174.789 176.600 0.178 0.000 0.953 112 E CA -2.221 54.264 56.400 0.143 0.000 0.810 112 E CB 4.983 34.746 29.700 0.104 0.000 1.369 112 E HN -0.047 8.336 8.360 0.037 0.000 0.440 113 S N -1.187 114.618 115.700 0.174 0.000 2.548 113 S HA 0.388 5.096 4.470 0.396 0.000 0.276 113 S C -1.562 173.150 174.600 0.186 0.000 1.129 113 S CA -1.126 57.221 58.200 0.245 0.000 0.931 113 S CB 2.250 65.530 63.200 0.134 0.000 1.068 113 S HN 0.169 8.560 8.310 0.135 0.000 0.480 114 A N 4.314 127.297 122.820 0.270 0.000 2.476 114 A HA 0.400 4.792 4.320 0.119 0.000 0.280 114 A C -2.359 175.369 177.584 0.239 0.000 1.081 114 A CA 0.108 52.254 52.037 0.182 0.000 0.753 114 A CB 2.563 21.631 19.000 0.114 0.000 1.248 114 A HN 0.127 8.548 8.150 0.451 0.000 0.424 115 V N 6.122 126.135 119.914 0.165 0.000 2.334 115 V HA 0.166 4.575 4.120 0.235 -0.148 0.267 115 V C 0.255 176.421 176.094 0.119 0.000 1.040 115 V CA -1.437 60.960 62.300 0.162 0.000 0.866 115 V CB 0.144 32.027 31.823 0.100 0.000 1.019 115 V HN 0.242 8.500 8.190 0.113 0.000 0.468 116 T N 4.945 119.585 114.554 0.143 0.000 2.934 116 T HA -0.141 4.241 4.350 0.054 0.000 0.306 116 T C -0.223 174.520 174.700 0.071 0.000 1.042 116 T CA -0.140 62.014 62.100 0.090 0.000 1.145 116 T CB 0.860 69.788 68.868 0.101 0.000 0.982 116 T HN -0.418 7.949 8.240 0.211 0.000 0.544 117 R N 3.117 123.639 120.500 0.037 0.000 2.734 117 R HA -0.002 4.357 4.340 0.032 0.000 0.266 117 R C -1.061 175.262 176.300 0.038 0.000 1.044 117 R CA -0.294 55.821 56.100 0.025 0.000 1.128 117 R CB -0.165 30.132 30.300 -0.006 0.000 1.010 117 R HN 0.401 8.684 8.270 0.020 0.000 0.461 118 P HA 0.065 4.537 4.420 0.087 0.000 0.269 118 P C 0.261 177.608 177.300 0.078 0.000 1.252 118 P CA -0.113 63.027 63.100 0.067 0.000 0.780 118 P CB 0.249 31.981 31.700 0.053 0.000 0.829 119 H N 7.684 126.767 119.070 0.023 0.000 2.289 119 H HA -0.377 4.188 4.556 0.014 0.000 0.296 119 H C 0.718 176.055 175.328 0.014 0.000 1.091 119 H CA 3.717 59.775 56.048 0.017 0.000 1.274 119 H CB 0.074 29.846 29.762 0.018 0.000 1.364 119 H HN 0.369 8.771 8.280 0.203 0.000 0.490 120 T N -5.059 109.624 114.554 0.214 0.000 3.799 120 T HA -0.481 3.923 4.350 0.089 0.000 0.358 120 T C -0.467 174.325 174.700 0.153 0.000 0.759 120 T CA 0.895 63.072 62.100 0.128 0.000 1.869 120 T CB -2.081 66.835 68.868 0.079 0.000 1.837 120 T HN -0.005 8.350 8.240 0.193 0.000 0.762 121 S N -3.442 112.404 115.700 0.243 0.000 3.405 121 S HA -0.395 4.237 4.470 0.269 0.000 0.378 121 S C 0.111 174.813 174.600 0.170 0.000 1.012 121 S CA 0.765 59.087 58.200 0.203 0.000 1.144 121 S CB -1.199 62.036 63.200 0.059 0.000 0.903 121 S HN -0.005 8.443 8.310 0.255 0.015 0.470 122 G N 1.064 109.965 108.800 0.168 0.000 2.220 122 G HA2 -0.115 3.864 3.960 0.031 0.000 0.221 122 G HA3 -0.115 3.878 3.960 0.054 0.000 0.221 122 G C -2.445 172.470 174.900 0.024 0.000 2.189 122 G CA -0.251 44.885 45.100 0.059 0.000 1.153 122 G HN 0.027 8.339 8.290 0.248 0.127 0.621 123 P HA 0.039 4.457 4.420 -0.002 0.000 0.239 123 P C -0.201 177.089 177.300 -0.017 0.000 1.184 123 P CA 0.120 63.206 63.100 -0.024 0.000 0.760 123 P CB 1.074 32.734 31.700 -0.068 0.000 0.884 124 S N -0.281 115.411 115.700 -0.014 0.000 2.563 124 S HA -0.220 4.241 4.470 -0.015 0.000 0.284 124 S C 0.665 175.263 174.600 -0.003 0.000 1.331 124 S CA 1.301 59.495 58.200 -0.010 0.000 1.047 124 S CB 0.042 63.238 63.200 -0.006 0.000 0.859 124 S HN -0.496 7.719 8.310 -0.014 0.087 0.514 125 S N 1.622 117.320 115.700 -0.003 0.000 3.749 125 S HA -0.173 4.296 4.470 -0.001 0.000 0.348 125 S C -1.028 173.572 174.600 0.001 0.000 1.045 125 S CA 0.421 58.620 58.200 -0.000 0.000 1.051 125 S CB -0.162 63.039 63.200 0.002 0.000 0.898 125 S HN 0.361 8.667 8.310 -0.006 0.000 0.472 126 G N 0.000 108.800 108.800 -0.001 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 126 G CA 0.000 45.101 45.100 0.001 0.000 0.502 126 G HN 0.000 8.288 8.290 -0.004 0.000 0.925