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 2ett_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHHHHHHLEL EVHIPSVGPE AEGPRQSPEK SHMVFRVEVL CSGRRHTVPR DATA SEQUENCE RYSEFHALHK RIKKLYKVPD FPSKRLPNWR TRGLEQRRQG LEAYIQGILY DATA SEQUENCE LNQEVPKELL EFLRLRHFPT DPKASNWG 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 3.988 3.960 0.046 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 H N 0.585 119.471 119.070 -0.306 0.000 3.036 2 H HA 0.431 4.896 4.556 -0.151 0.000 0.295 2 H C -1.560 173.488 175.328 -0.467 0.000 1.124 2 H CA 0.360 56.240 56.048 -0.280 0.000 1.507 2 H CB -0.235 29.404 29.762 -0.205 0.000 1.591 2 H HN 0.232 8.288 8.280 -0.373 0.000 0.510 3 H N 3.860 122.801 119.070 -0.214 0.000 2.930 3 H HA 0.104 4.603 4.556 -0.095 0.000 0.371 3 H C -1.092 174.144 175.328 -0.153 0.000 1.169 3 H CA -0.870 55.098 56.048 -0.135 0.000 1.157 3 H CB 2.325 32.060 29.762 -0.046 0.000 1.789 3 H HN 0.214 8.393 8.280 -0.170 0.000 0.547 4 H N 2.195 121.317 119.070 0.087 0.000 2.864 4 H HA 0.084 4.690 4.556 0.083 0.000 0.281 4 H C -0.158 175.286 175.328 0.194 0.000 1.093 4 H CA 0.081 56.191 56.048 0.104 0.000 1.453 4 H CB 0.036 29.831 29.762 0.054 0.000 1.462 4 H HN 0.384 8.844 8.280 0.298 0.000 0.480 5 H N 7.153 126.305 119.070 0.137 0.000 3.356 5 H HA 0.022 4.678 4.556 0.166 0.000 0.260 5 H C -0.235 175.212 175.328 0.198 0.000 1.570 5 H CA 0.258 56.395 56.048 0.148 0.000 1.547 5 H CB -1.605 28.207 29.762 0.082 0.000 1.774 5 H HN 0.661 9.185 8.280 0.408 0.000 0.542 6 H N 3.383 122.566 119.070 0.188 0.000 2.497 6 H HA -0.064 4.542 4.556 0.082 0.000 0.282 6 H C -0.337 175.006 175.328 0.025 0.000 1.003 6 H CA 0.447 56.555 56.048 0.099 0.000 1.307 6 H CB 1.132 30.941 29.762 0.078 0.000 1.437 6 H HN -0.304 8.152 8.280 0.361 0.041 0.544 7 H N 0.938 119.999 119.070 -0.016 0.000 2.787 7 H HA 0.154 4.607 4.556 -0.173 0.000 0.275 7 H C -1.140 174.185 175.328 -0.005 0.000 1.183 7 H CA -1.301 54.699 56.048 -0.080 0.000 1.290 7 H CB -0.681 29.044 29.762 -0.063 0.000 1.438 7 H HN 0.042 8.485 8.280 0.315 0.026 0.487 8 L N 1.771 123.032 121.223 0.063 0.000 2.556 8 L HA 0.461 4.882 4.340 0.135 0.000 0.245 8 L C -1.242 175.667 176.870 0.065 0.000 1.174 8 L CA -1.578 53.315 54.840 0.088 0.000 1.117 8 L CB -0.792 41.313 42.059 0.076 0.000 1.409 8 L HN 0.059 8.268 8.230 -0.035 0.000 0.411 9 E N 3.142 123.391 120.200 0.082 0.000 2.105 9 E HA 0.045 4.423 4.350 0.047 0.000 0.285 9 E C -1.997 174.642 176.600 0.066 0.000 1.055 9 E CA -0.823 55.615 56.400 0.065 0.000 0.843 9 E CB 1.011 30.756 29.700 0.074 0.000 1.067 9 E HN -0.401 7.971 8.360 0.107 0.051 0.398 10 L N 6.560 127.818 121.223 0.058 0.000 2.343 10 L HA 0.682 5.281 4.340 0.068 -0.219 0.278 10 L C -1.205 175.698 176.870 0.055 0.000 0.996 10 L CA -1.171 53.708 54.840 0.065 0.000 0.831 10 L CB 1.645 43.752 42.059 0.080 0.000 1.232 10 L HN 0.321 8.581 8.230 0.049 0.000 0.413 11 E N 8.346 128.581 120.200 0.059 0.000 2.302 11 E HA 0.221 4.598 4.350 0.045 0.000 0.263 11 E C -2.163 174.509 176.600 0.120 0.000 0.897 11 E CA -0.928 55.510 56.400 0.063 0.000 0.809 11 E CB 3.110 32.829 29.700 0.032 0.000 1.270 11 E HN 0.713 8.996 8.360 0.060 0.113 0.410 12 V N 4.762 124.749 119.914 0.121 0.000 2.409 12 V HA 0.487 4.819 4.120 0.116 -0.143 0.291 12 V C -0.751 175.458 176.094 0.192 0.000 1.020 12 V CA -1.356 61.022 62.300 0.129 0.000 0.848 12 V CB 1.255 33.129 31.823 0.085 0.000 0.990 12 V HN 0.246 8.490 8.190 0.091 0.000 0.430 13 H N 2.554 121.627 119.070 0.005 0.000 3.064 13 H HA 0.341 5.051 4.556 -0.007 -0.158 0.352 13 H C -2.058 173.277 175.328 0.012 0.000 1.260 13 H CA -2.282 53.767 56.048 0.001 0.000 1.160 13 H CB 2.993 32.755 29.762 -0.001 0.000 1.879 13 H HN 0.818 9.152 8.280 0.090 0.000 0.544 14 I N 1.202 121.742 120.570 -0.049 0.000 2.347 14 I HA 0.370 4.445 4.170 -0.158 0.000 0.283 14 I C -1.427 174.650 176.117 -0.067 0.000 1.058 14 I CA -2.869 58.370 61.300 -0.101 0.000 1.202 14 I CB 0.573 38.532 38.000 -0.070 0.000 1.386 14 I HN 0.482 9.147 8.210 0.038 -0.433 0.475 15 P HA -0.003 4.488 4.420 0.119 0.000 0.225 15 P C -0.863 176.438 177.300 0.002 0.000 1.156 15 P CA 0.462 63.566 63.100 0.006 0.000 0.787 15 P CB 0.809 32.504 31.700 -0.009 0.000 0.802 16 S N -1.055 114.634 115.700 -0.018 0.000 2.541 16 S HA 0.257 4.720 4.470 -0.012 0.000 0.271 16 S C -2.280 172.316 174.600 -0.006 0.000 1.133 16 S CA -0.831 57.362 58.200 -0.012 0.000 0.876 16 S CB 3.213 66.405 63.200 -0.014 0.000 1.105 16 S HN -0.568 7.692 8.310 -0.031 0.032 0.470 17 V N 2.351 122.255 119.914 -0.016 0.000 2.569 17 V HA 0.582 4.843 4.120 0.010 -0.135 0.301 17 V C -0.613 175.460 176.094 -0.035 0.000 1.044 17 V CA -0.872 61.419 62.300 -0.014 0.000 0.874 17 V CB 2.674 34.474 31.823 -0.039 0.000 1.002 17 V HN 0.414 8.589 8.190 -0.024 0.000 0.424 18 G N 6.626 115.404 108.800 -0.037 0.000 2.672 18 G HA2 0.554 4.498 3.960 -0.026 0.000 0.292 18 G HA3 0.554 4.498 3.960 -0.026 0.000 0.292 18 G C -3.447 171.436 174.900 -0.028 0.000 1.375 18 G CA -2.046 43.035 45.100 -0.030 0.000 0.890 18 G HN 0.751 9.015 8.290 -0.043 0.000 0.476 19 P HA 0.214 4.654 4.420 0.033 0.000 0.274 19 P C -1.804 175.515 177.300 0.032 0.000 1.470 19 P CA -0.428 62.693 63.100 0.036 0.000 1.001 19 P CB -0.496 31.246 31.700 0.069 0.000 1.332 20 E N 0.422 120.596 120.200 -0.044 0.000 2.866 20 E HA -0.006 4.323 4.350 -0.035 0.000 0.149 20 E C -1.588 174.872 176.600 -0.234 0.000 0.884 20 E CA -0.864 55.481 56.400 -0.091 0.000 1.393 20 E CB 0.402 30.070 29.700 -0.053 0.000 0.986 20 E HN -0.513 7.799 8.360 -0.080 0.000 0.440 21 A N 0.499 123.109 122.820 -0.350 0.000 2.366 21 A HA -0.076 4.099 4.320 -0.242 0.000 0.249 21 A C -0.391 176.918 177.584 -0.458 0.000 1.084 21 A CA -0.001 51.830 52.037 -0.344 0.000 0.794 21 A CB 0.491 19.338 19.000 -0.255 0.000 1.034 21 A HN -0.131 7.730 8.150 -0.320 0.097 0.491 22 E N -0.082 119.969 120.200 -0.248 0.000 2.344 22 E HA -0.138 4.120 4.350 -0.153 0.000 0.270 22 E C 0.214 176.746 176.600 -0.114 0.000 1.021 22 E CA -0.012 56.294 56.400 -0.158 0.000 0.887 22 E CB 0.977 30.628 29.700 -0.082 0.000 0.997 22 E HN 0.125 8.370 8.360 -0.191 0.000 0.429 23 G N 5.129 113.908 108.800 -0.035 0.000 2.356 23 G HA2 0.204 4.211 3.960 0.079 0.000 0.300 23 G HA3 0.204 4.252 3.960 0.148 0.000 0.300 23 G C -1.759 173.172 174.900 0.050 0.000 1.107 23 G CA -2.228 42.913 45.100 0.069 0.000 0.960 23 G HN 0.260 8.537 8.290 -0.022 0.000 0.418 24 P HA 0.191 4.637 4.420 0.042 0.000 0.297 24 P C -0.695 176.634 177.300 0.048 0.000 1.307 24 P CA -1.117 62.011 63.100 0.047 0.000 0.773 24 P CB 1.318 33.050 31.700 0.053 0.000 1.265 25 R N -1.301 119.227 120.500 0.047 0.000 2.747 25 R HA 0.005 4.367 4.340 0.037 0.000 0.278 25 R C 0.197 176.522 176.300 0.042 0.000 1.153 25 R CA -0.318 55.807 56.100 0.042 0.000 1.206 25 R CB 0.998 31.323 30.300 0.041 0.000 1.161 25 R HN 0.145 8.445 8.270 0.050 0.000 0.589 26 Q N 0.963 120.784 119.800 0.036 0.000 2.436 26 Q HA -0.207 4.152 4.340 0.032 0.000 0.292 26 Q C -1.262 174.762 176.000 0.040 0.000 1.229 26 Q CA 1.360 57.183 55.803 0.034 0.000 1.008 26 Q CB -0.826 27.929 28.738 0.028 0.000 1.220 26 Q HN 0.373 8.663 8.270 0.033 0.000 0.432 27 S N 6.792 122.517 115.700 0.041 0.000 2.648 27 S HA 0.448 4.952 4.470 0.056 0.000 0.305 27 S C -1.233 173.387 174.600 0.033 0.000 1.094 27 S CA -2.536 55.693 58.200 0.049 0.000 0.983 27 S CB 0.939 64.174 63.200 0.059 0.000 1.101 27 S HN -0.347 7.986 8.310 0.038 0.000 0.514 28 P HA -0.160 4.269 4.420 0.015 0.000 0.215 28 P C 0.672 177.958 177.300 -0.023 0.000 1.157 28 P CA 2.046 65.150 63.100 0.006 0.000 0.874 28 P CB 0.493 32.193 31.700 0.001 0.000 0.790 29 E N -3.533 116.645 120.200 -0.035 0.000 2.110 29 E HA -0.129 4.188 4.350 -0.055 0.000 0.193 29 E C 0.237 176.839 176.600 0.003 0.000 0.950 29 E CA 0.669 57.044 56.400 -0.041 0.000 0.840 29 E CB -0.004 29.652 29.700 -0.074 0.000 0.809 29 E HN -0.257 8.087 8.360 -0.027 0.000 0.465 30 K N -2.244 118.173 120.400 0.028 0.000 3.096 30 K HA -0.312 4.040 4.320 0.054 0.000 0.266 30 K C -1.236 175.404 176.600 0.067 0.000 1.043 30 K CA 0.285 56.602 56.287 0.049 0.000 0.758 30 K CB -1.917 30.611 32.500 0.047 0.000 1.260 30 K HN 0.120 8.387 8.250 0.029 0.000 0.481 31 S N -1.292 114.446 115.700 0.064 0.000 2.515 31 S HA -0.204 4.325 4.470 0.098 0.000 0.285 31 S C 0.513 175.167 174.600 0.090 0.000 1.265 31 S CA 0.697 58.949 58.200 0.087 0.000 1.079 31 S CB 0.864 64.122 63.200 0.098 0.000 0.877 31 S HN -0.668 7.839 8.310 0.056 -0.163 0.493 32 H N 7.108 126.191 119.070 0.021 0.000 2.524 32 H HA 0.060 4.616 4.556 -0.001 0.000 0.280 32 H C -1.024 174.302 175.328 -0.003 0.000 1.018 32 H CA -0.199 55.853 56.048 0.006 0.000 1.165 32 H CB 0.228 29.996 29.762 0.010 0.000 1.411 32 H HN 0.386 8.790 8.280 0.206 0.000 0.569 33 M N -0.696 118.931 119.600 0.046 0.000 2.528 33 M HA 0.274 4.750 4.480 -0.007 0.000 0.321 33 M C -2.446 173.806 176.300 -0.080 0.000 1.153 33 M CA -0.631 54.670 55.300 0.003 0.000 0.951 33 M CB 3.302 35.934 32.600 0.054 0.000 1.705 33 M HN -0.773 7.445 8.290 0.071 0.115 0.451 34 V N 2.869 122.707 119.914 -0.128 0.000 2.789 34 V HA 0.454 4.334 4.120 -0.400 0.000 0.311 34 V C -2.740 173.236 176.094 -0.197 0.000 1.073 34 V CA -2.656 59.485 62.300 -0.265 0.000 0.921 34 V CB 3.766 35.434 31.823 -0.258 0.000 1.009 34 V HN 0.952 8.979 8.190 -0.091 0.108 0.426 35 F N 4.024 123.879 119.950 -0.158 0.000 2.443 35 F HA 0.633 5.165 4.527 -0.147 -0.094 0.335 35 F C -2.347 173.343 175.800 -0.182 0.000 1.104 35 F CA -3.529 54.367 58.000 -0.174 0.000 1.013 35 F CB 2.089 40.972 39.000 -0.194 0.000 1.136 35 F HN 0.350 7.960 8.300 -1.150 0.000 0.470 36 R N 4.230 124.766 120.500 0.059 0.000 2.239 36 R HA 0.421 4.897 4.340 -0.041 -0.161 0.332 36 R C -0.997 175.316 176.300 0.022 0.000 0.988 36 R CA -1.573 54.527 56.100 0.001 0.000 0.859 36 R CB 1.769 32.057 30.300 -0.020 0.000 1.148 36 R HN 0.971 9.180 8.270 0.076 0.107 0.482 37 V N 1.637 121.584 119.914 0.054 0.000 2.997 37 V HA 0.266 4.383 4.120 -0.004 0.000 0.311 37 V C -1.855 174.219 176.094 -0.033 0.000 1.066 37 V CA -2.184 60.144 62.300 0.048 0.000 1.039 37 V CB 1.897 33.850 31.823 0.217 0.000 1.081 37 V HN 0.698 8.916 8.190 0.048 0.000 0.467 38 E N 2.874 122.987 120.200 -0.145 0.000 2.317 38 E HA 0.638 5.202 4.350 -0.090 -0.267 0.270 38 E C -1.803 174.696 176.600 -0.169 0.000 0.899 38 E CA -1.290 54.997 56.400 -0.189 0.000 0.814 38 E CB 3.377 32.874 29.700 -0.338 0.000 1.296 38 E HN 0.547 8.801 8.360 -0.176 0.000 0.404 39 V N 6.821 126.577 119.914 -0.263 0.000 2.347 39 V HA 0.246 4.312 4.120 -0.091 0.000 0.280 39 V C -1.887 173.974 176.094 -0.388 0.000 1.021 39 V CA -1.116 61.012 62.300 -0.287 0.000 0.847 39 V CB 0.700 32.361 31.823 -0.269 0.000 0.990 39 V HN 0.466 8.444 8.190 -0.353 0.000 0.444 40 L N 9.699 130.856 121.223 -0.110 0.000 2.280 40 L HA 0.887 5.442 4.340 -0.076 -0.261 0.287 40 L C -1.572 175.308 176.870 0.017 0.000 1.023 40 L CA -1.774 53.043 54.840 -0.038 0.000 0.819 40 L CB 2.113 44.195 42.059 0.039 0.000 1.212 40 L HN 1.138 9.251 8.230 -0.014 0.109 0.420 41 C N 4.583 123.912 119.300 0.049 0.000 2.535 41 C HA 0.855 5.501 4.460 0.087 -0.134 0.319 41 C C -0.165 174.897 174.990 0.121 0.000 1.171 41 C CA -2.633 56.443 59.018 0.096 0.000 1.394 41 C CB 3.534 31.344 27.740 0.118 0.000 1.990 41 C HN 0.910 9.170 8.230 0.050 0.000 0.466 42 S N 4.385 120.162 115.700 0.128 0.000 3.270 42 S HA -0.345 4.385 4.470 0.144 -0.173 0.293 42 S C -0.069 174.563 174.600 0.054 0.000 1.278 42 S CA 2.017 60.291 58.200 0.123 0.000 1.038 42 S CB -1.476 61.825 63.200 0.168 0.000 1.218 42 S HN 0.680 9.064 8.310 0.124 0.000 0.659 43 G N -3.245 105.590 108.800 0.058 0.000 2.238 43 G HA2 -0.397 3.584 3.960 0.035 0.000 0.217 43 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.217 43 G C -1.088 173.835 174.900 0.038 0.000 0.996 43 G CA -0.238 44.880 45.100 0.029 0.000 0.632 43 G HN -0.292 7.974 8.290 0.073 0.068 0.503 44 R N 3.292 123.832 120.500 0.067 0.000 2.265 44 R HA 0.172 4.553 4.340 0.068 0.000 0.319 44 R C -1.729 174.623 176.300 0.087 0.000 1.006 44 R CA -2.175 53.980 56.100 0.091 0.000 0.880 44 R CB 0.813 31.199 30.300 0.144 0.000 1.077 44 R HN -0.409 7.750 8.270 0.080 0.160 0.454 45 R N 6.556 127.097 120.500 0.068 0.000 2.460 45 R HA 0.582 5.072 4.340 -0.072 -0.193 0.303 45 R C -1.119 175.235 176.300 0.089 0.000 0.968 45 R CA -1.884 54.228 56.100 0.019 0.000 0.889 45 R CB 2.107 32.433 30.300 0.042 0.000 1.123 45 R HN 0.437 8.747 8.270 0.066 0.000 0.455 46 H N 1.786 120.925 119.070 0.115 0.000 2.727 46 H HA 0.501 5.298 4.556 0.189 -0.128 0.330 46 H C -1.208 174.205 175.328 0.143 0.000 0.986 46 H CA -1.769 54.384 56.048 0.175 0.000 1.251 46 H CB 1.157 31.057 29.762 0.231 0.000 1.493 46 H HN 0.617 8.541 8.280 -0.413 0.108 0.515 47 T N 8.181 122.890 114.554 0.259 0.000 2.727 47 T HA 0.443 5.025 4.350 0.064 -0.194 0.298 47 T C -0.388 174.449 174.700 0.228 0.000 0.942 47 T CA 0.538 62.730 62.100 0.154 0.000 0.997 47 T CB 0.322 69.248 68.868 0.096 0.000 0.917 47 T HN -0.073 8.343 8.240 0.293 0.000 0.487 48 V N 7.586 127.579 119.914 0.132 0.000 2.409 48 V HA 0.504 4.717 4.120 0.154 0.000 0.290 48 V C -2.664 173.433 176.094 0.005 0.000 1.017 48 V CA -3.353 58.988 62.300 0.068 0.000 0.841 48 V CB 2.633 34.415 31.823 -0.069 0.000 1.003 48 V HN 1.009 9.138 8.190 0.095 0.118 0.426 49 P HA 0.159 4.644 4.420 -0.129 -0.142 0.276 49 P C -1.474 175.700 177.300 -0.211 0.000 1.264 49 P CA -0.476 62.560 63.100 -0.107 0.000 0.769 49 P CB -0.080 31.580 31.700 -0.068 0.000 0.840 50 R N 4.223 124.457 120.500 -0.442 0.000 2.561 50 R HA 0.366 4.494 4.340 -0.353 0.000 0.297 50 R C -1.229 174.496 176.300 -0.958 0.000 0.969 50 R CA -2.741 52.982 56.100 -0.628 0.000 0.879 50 R CB 3.402 33.191 30.300 -0.852 0.000 1.178 50 R HN 0.823 8.681 8.270 -0.505 0.108 0.445 51 R N 4.203 124.368 120.500 -0.560 0.000 2.694 51 R HA -0.063 3.985 4.340 -0.486 0.000 0.268 51 R C 1.164 177.203 176.300 -0.435 0.000 1.061 51 R CA 0.515 56.351 56.100 -0.440 0.000 1.133 51 R CB 0.789 30.987 30.300 -0.170 0.000 1.020 51 R HN 0.597 8.663 8.270 -0.341 0.000 0.475 52 Y N 5.816 125.937 120.300 -0.298 0.000 2.165 52 Y HA -0.349 4.382 4.550 0.302 0.000 0.286 52 Y C 1.004 177.015 175.900 0.184 0.000 1.155 52 Y CA 4.358 62.519 58.100 0.103 0.000 1.164 52 Y CB 0.278 38.891 38.460 0.255 0.000 0.978 52 Y HN 0.760 9.041 8.280 0.002 0.000 0.513 53 S N -1.802 114.080 115.700 0.304 0.000 2.400 53 S HA -0.380 4.369 4.470 0.344 -0.073 0.232 53 S C 2.252 177.003 174.600 0.252 0.000 1.025 53 S CA 3.218 61.583 58.200 0.275 0.000 0.993 53 S CB -0.729 62.569 63.200 0.163 0.000 0.808 53 S HN -0.316 8.268 8.310 0.230 -0.136 0.478 54 E N 1.999 122.294 120.200 0.158 0.000 2.047 54 E HA -0.221 4.165 4.350 0.060 0.000 0.191 54 E C 2.223 178.993 176.600 0.283 0.000 0.987 54 E CA 2.533 59.012 56.400 0.132 0.000 0.799 54 E CB -0.631 29.130 29.700 0.101 0.000 0.752 54 E HN -0.440 7.823 8.360 0.083 0.147 0.449 55 F N -0.653 119.338 119.950 0.068 0.000 2.259 55 F HA -0.075 4.486 4.527 0.056 0.000 0.298 55 F C 2.424 178.295 175.800 0.118 0.000 1.088 55 F CA 0.502 58.562 58.000 0.099 0.000 1.358 55 F CB -0.920 38.191 39.000 0.184 0.000 1.040 55 F HN -0.782 7.724 8.300 0.344 0.000 0.505 56 H N 1.891 121.105 119.070 0.240 0.000 2.290 56 H HA -0.453 4.224 4.556 0.202 0.000 0.298 56 H C 1.918 177.335 175.328 0.148 0.000 1.087 56 H CA 4.584 60.759 56.048 0.211 0.000 1.291 56 H CB 0.747 30.692 29.762 0.304 0.000 1.369 56 H HN 0.419 8.876 8.280 0.433 0.082 0.492 57 A N -1.610 121.277 122.820 0.113 0.000 1.898 57 A HA -0.264 3.992 4.320 -0.106 0.000 0.216 57 A C 2.021 179.564 177.584 -0.068 0.000 1.181 57 A CA 2.785 54.809 52.037 -0.021 0.000 0.620 57 A CB -0.609 18.402 19.000 0.018 0.000 0.819 57 A HN 0.164 8.357 8.150 0.248 0.106 0.442 58 L N -0.304 120.888 121.223 -0.052 0.000 2.012 58 L HA -0.379 3.870 4.340 -0.153 0.000 0.210 58 L C 1.508 178.323 176.870 -0.091 0.000 1.073 58 L CA 3.362 58.136 54.840 -0.109 0.000 0.748 58 L CB -0.413 41.563 42.059 -0.138 0.000 0.891 58 L HN 0.065 8.299 8.230 0.007 0.000 0.431 59 H N -1.207 117.780 119.070 -0.138 0.000 2.395 59 H HA -0.274 4.169 4.556 -0.188 0.000 0.299 59 H C 2.295 177.509 175.328 -0.190 0.000 1.070 59 H CA 4.089 60.043 56.048 -0.155 0.000 1.356 59 H CB 0.260 29.973 29.762 -0.082 0.000 1.401 59 H HN 0.064 8.297 8.280 0.099 0.107 0.524 60 K N -2.443 117.921 120.400 -0.060 0.000 2.155 60 K HA -0.253 3.958 4.320 -0.181 0.000 0.203 60 K C 2.382 178.876 176.600 -0.177 0.000 1.052 60 K CA 1.876 58.055 56.287 -0.180 0.000 0.948 60 K CB -0.658 31.667 32.500 -0.291 0.000 0.728 60 K HN -0.327 7.803 8.250 -0.061 0.084 0.448 61 R N -0.562 119.850 120.500 -0.147 0.000 2.062 61 R HA -0.144 4.129 4.340 -0.112 0.000 0.229 61 R C 2.895 179.114 176.300 -0.136 0.000 1.128 61 R CA 3.013 59.040 56.100 -0.122 0.000 0.960 61 R CB 0.329 30.573 30.300 -0.092 0.000 0.855 61 R HN -0.220 7.952 8.270 -0.134 0.018 0.432 62 I N -4.992 115.467 120.570 -0.184 0.000 3.111 62 I HA 0.007 4.106 4.170 -0.118 0.000 0.272 62 I C 0.511 176.399 176.117 -0.383 0.000 1.268 62 I CA 2.232 63.387 61.300 -0.242 0.000 1.467 62 I CB -0.530 37.304 38.000 -0.276 0.000 1.087 62 I HN -0.172 7.925 8.210 -0.189 0.000 0.467 63 K N -0.602 119.585 120.400 -0.357 0.000 2.211 63 K HA -0.165 3.894 4.320 -0.434 0.000 0.203 63 K C 0.824 177.301 176.600 -0.205 0.000 1.050 63 K CA 1.959 58.051 56.287 -0.325 0.000 0.945 63 K CB -0.734 31.625 32.500 -0.234 0.000 0.732 63 K HN -0.253 7.774 8.250 -0.308 0.038 0.451 64 K N -1.279 119.023 120.400 -0.164 0.000 2.365 64 K HA -0.118 4.146 4.320 -0.093 0.000 0.197 64 K C 0.099 176.655 176.600 -0.074 0.000 1.042 64 K CA 1.281 57.505 56.287 -0.105 0.000 0.987 64 K CB 0.366 32.809 32.500 -0.094 0.000 0.779 64 K HN -0.619 7.505 8.250 -0.177 0.020 0.484 65 L N -0.990 120.184 121.223 -0.081 0.000 2.187 65 L HA -0.017 4.327 4.340 0.008 0.000 0.197 65 L C 0.278 177.190 176.870 0.069 0.000 1.090 65 L CA 1.265 56.108 54.840 0.004 0.000 0.781 65 L CB 0.766 42.857 42.059 0.054 0.000 0.956 65 L HN -0.821 7.173 8.230 -0.143 0.150 0.463 66 Y N -4.461 115.792 120.300 -0.079 0.000 2.857 66 Y HA 0.242 4.759 4.550 -0.054 0.000 0.318 66 Y C -1.923 173.933 175.900 -0.073 0.000 1.313 66 Y CA -2.643 55.416 58.100 -0.068 0.000 1.117 66 Y CB 0.993 39.414 38.460 -0.065 0.000 1.344 66 Y HN -0.175 7.880 8.280 -0.207 0.101 0.525 67 K N 1.171 121.644 120.400 0.122 0.000 2.395 67 K HA -0.071 4.219 4.320 -0.049 0.000 0.283 67 K C -1.882 174.586 176.600 -0.219 0.000 1.068 67 K CA 0.781 57.062 56.287 -0.009 0.000 1.039 67 K CB -0.686 31.872 32.500 0.097 0.000 0.924 67 K HN 0.026 8.495 8.250 0.364 0.000 0.468 68 V N 3.552 123.303 119.914 -0.271 0.000 2.711 68 V HA 0.228 4.142 4.120 -0.343 0.000 0.304 68 V C -2.006 173.977 176.094 -0.185 0.000 1.097 68 V CA -3.200 58.874 62.300 -0.375 0.000 0.906 68 V CB 2.810 34.224 31.823 -0.681 0.000 1.015 68 V HN -0.048 8.034 8.190 -0.179 0.000 0.427 69 P HA 0.207 4.618 4.420 -0.015 0.000 0.318 69 P C -0.935 176.348 177.300 -0.029 0.000 1.309 69 P CA -1.202 61.887 63.100 -0.019 0.000 0.736 69 P CB 0.758 32.481 31.700 0.039 0.000 1.440 70 D N -2.323 117.970 120.400 -0.178 0.000 2.548 70 D HA -0.233 4.275 4.640 -0.219 0.000 0.231 70 D C -0.987 174.770 176.300 -0.905 0.000 1.142 70 D CA 1.914 55.675 54.000 -0.400 0.000 0.866 70 D CB 0.331 40.937 40.800 -0.322 0.000 1.190 70 D HN -0.140 8.168 8.370 -0.103 0.000 0.469 71 F N -3.459 116.139 119.950 -0.587 0.000 2.450 71 F HA 0.398 3.928 4.527 -1.662 0.000 0.328 71 F C -1.816 173.787 175.800 -0.328 0.000 1.068 71 F CA -3.558 54.004 58.000 -0.730 0.000 1.007 71 F CB -0.222 38.649 39.000 -0.216 0.000 1.251 71 F HN -0.424 7.389 8.300 -0.811 0.000 0.492 72 P HA 0.058 4.783 4.420 0.508 0.000 0.274 72 P C -1.382 176.264 177.300 0.578 0.000 1.237 72 P CA -0.392 62.984 63.100 0.460 0.000 0.793 72 P CB 0.797 32.772 31.700 0.459 0.000 0.977 73 S N 0.623 116.622 115.700 0.498 0.000 2.562 73 S HA 0.062 4.761 4.470 0.383 0.000 0.275 73 S C 0.082 174.864 174.600 0.302 0.000 1.281 73 S CA -1.251 57.160 58.200 0.351 0.000 1.045 73 S CB 0.794 64.092 63.200 0.163 0.000 0.962 73 S HN -0.239 8.391 8.310 0.533 0.000 0.503 74 K N 1.654 122.194 120.400 0.233 0.000 2.400 74 K HA -0.048 4.122 4.320 -0.250 0.000 0.194 74 K C 0.004 176.566 176.600 -0.063 0.000 1.033 74 K CA 0.672 56.959 56.287 -0.000 0.000 1.021 74 K CB 0.126 32.691 32.500 0.109 0.000 0.808 74 K HN 0.303 8.727 8.250 0.290 0.000 0.505 75 R N -0.026 120.457 120.500 -0.029 0.000 2.310 75 R HA 0.296 4.572 4.340 -0.107 0.000 0.324 75 R C -1.879 174.331 176.300 -0.149 0.000 0.955 75 R CA -1.599 54.450 56.100 -0.084 0.000 0.830 75 R CB 0.387 30.655 30.300 -0.052 0.000 1.154 75 R HN -0.591 7.663 8.270 0.036 0.037 0.458 76 L N 4.711 125.790 121.223 -0.240 0.000 2.333 76 L HA 0.436 4.549 4.340 -0.379 0.000 0.269 76 L C -1.448 175.122 176.870 -0.499 0.000 1.010 76 L CA -2.679 51.919 54.840 -0.402 0.000 0.818 76 L CB 0.920 42.720 42.059 -0.433 0.000 1.306 76 L HN 0.360 8.460 8.230 -0.217 0.000 0.430 77 P HA 0.107 4.283 4.420 -0.408 0.000 0.274 77 P C -0.967 175.861 177.300 -0.786 0.000 1.246 77 P CA -0.834 61.873 63.100 -0.656 0.000 0.795 77 P CB 1.003 32.312 31.700 -0.653 0.000 1.006 78 N N -0.499 117.957 118.700 -0.407 0.000 2.573 78 N HA -0.187 4.440 4.740 -0.188 0.000 0.187 78 N C -0.019 175.465 175.510 -0.043 0.000 1.107 78 N CA 1.098 54.024 53.050 -0.206 0.000 0.918 78 N CB 0.117 38.556 38.487 -0.080 0.000 0.966 78 N HN 0.301 8.504 8.380 -0.295 0.000 0.448 79 W N -7.964 113.326 121.300 -0.018 0.000 2.046 79 W HA -0.439 4.215 4.660 -0.009 0.000 0.263 79 W C -1.204 175.312 176.519 -0.004 0.000 1.048 79 W CA 0.684 58.024 57.345 -0.008 0.000 0.474 79 W CB -1.988 27.472 29.460 0.001 0.000 2.069 79 W HN -0.275 7.589 8.180 -0.412 0.070 1.264 80 R N -2.781 117.800 120.500 0.135 0.000 2.153 80 R HA -0.177 4.230 4.340 0.111 0.000 0.218 80 R C 0.603 176.943 176.300 0.067 0.000 1.072 80 R CA 1.735 57.889 56.100 0.090 0.000 0.990 80 R CB -0.354 29.974 30.300 0.046 0.000 0.889 80 R HN -0.230 7.999 8.270 0.063 0.078 0.452 81 T N 0.018 114.600 114.554 0.047 0.000 2.737 81 T HA -0.213 4.149 4.350 0.021 0.000 0.265 81 T C 0.260 174.996 174.700 0.061 0.000 1.038 81 T CA 2.410 64.528 62.100 0.031 0.000 1.144 81 T CB -0.116 68.748 68.868 -0.006 0.000 0.866 81 T HN 0.015 8.246 8.240 0.027 0.026 0.434 82 R N -1.269 119.299 120.500 0.113 0.000 2.981 82 R HA 0.288 4.680 4.340 0.085 0.000 0.228 82 R C -0.807 175.580 176.300 0.146 0.000 1.421 82 R CA -1.321 54.857 56.100 0.130 0.000 1.073 82 R CB 1.679 32.082 30.300 0.171 0.000 1.568 82 R HN -0.390 7.968 8.270 0.146 0.000 0.514 83 G N -2.435 106.432 108.800 0.113 0.000 2.552 83 G HA2 0.204 4.209 3.960 0.076 0.000 0.324 83 G HA3 0.204 4.188 3.960 0.040 0.000 0.324 83 G C 0.612 175.533 174.900 0.035 0.000 1.217 83 G CA -1.165 43.977 45.100 0.070 0.000 0.989 83 G HN -0.221 8.128 8.290 0.098 0.000 0.490 84 L N 0.630 121.822 121.223 -0.052 0.000 2.465 84 L HA -0.069 4.090 4.340 -0.302 0.000 0.224 84 L C 1.785 178.553 176.870 -0.170 0.000 1.145 84 L CA 1.330 56.056 54.840 -0.190 0.000 0.834 84 L CB -0.693 41.228 42.059 -0.229 0.000 0.944 84 L HN 0.393 8.603 8.230 -0.033 0.000 0.451 85 E N -0.572 119.578 120.200 -0.082 0.000 2.160 85 E HA -0.478 3.821 4.350 -0.085 0.000 0.195 85 E C 2.346 178.901 176.600 -0.075 0.000 0.991 85 E CA 3.421 59.779 56.400 -0.070 0.000 0.810 85 E CB -0.654 29.027 29.700 -0.032 0.000 0.742 85 E HN 0.606 8.895 8.360 -0.048 0.042 0.466 86 Q N -0.687 119.093 119.800 -0.033 0.000 2.050 86 Q HA -0.335 4.012 4.340 0.011 0.000 0.202 86 Q C 1.904 177.884 176.000 -0.034 0.000 0.980 86 Q CA 3.271 59.091 55.803 0.029 0.000 0.840 86 Q CB -0.119 28.735 28.738 0.194 0.000 0.898 86 Q HN -0.463 7.781 8.270 -0.009 0.021 0.424 87 R N -0.983 119.385 120.500 -0.220 0.000 2.066 87 R HA -0.332 3.963 4.340 -0.074 0.000 0.232 87 R C 2.097 178.193 176.300 -0.340 0.000 1.131 87 R CA 3.234 59.120 56.100 -0.358 0.000 0.955 87 R CB -0.290 29.438 30.300 -0.954 0.000 0.851 87 R HN -0.141 7.873 8.270 -0.302 0.075 0.432 88 R N -0.995 119.317 120.500 -0.313 0.000 2.080 88 R HA -0.351 3.759 4.340 -0.383 0.000 0.236 88 R C 2.124 178.268 176.300 -0.261 0.000 1.137 88 R CA 3.048 58.975 56.100 -0.288 0.000 0.943 88 R CB -0.455 29.744 30.300 -0.170 0.000 0.846 88 R HN 0.296 8.392 8.270 -0.290 0.000 0.431 89 Q N -1.733 117.952 119.800 -0.192 0.000 2.119 89 Q HA -0.210 4.043 4.340 -0.146 0.000 0.201 89 Q C 2.267 178.112 176.000 -0.258 0.000 0.972 89 Q CA 2.918 58.619 55.803 -0.170 0.000 0.847 89 Q CB -0.154 28.518 28.738 -0.110 0.000 0.903 89 Q HN 0.315 8.371 8.270 -0.163 0.116 0.433 90 G N 0.072 108.692 108.800 -0.300 0.000 2.459 90 G HA2 -0.319 3.313 3.960 -0.548 0.000 0.217 90 G HA3 -0.319 3.418 3.960 -0.372 0.000 0.217 90 G C 1.494 175.928 174.900 -0.777 0.000 1.183 90 G CA 2.234 47.033 45.100 -0.502 0.000 0.776 90 G HN -0.120 8.035 8.290 -0.225 0.000 0.552 91 L N -0.104 120.792 121.223 -0.544 0.000 2.109 91 L HA -0.221 3.902 4.340 -0.361 0.000 0.207 91 L C 1.948 178.683 176.870 -0.224 0.000 1.086 91 L CA 1.975 56.567 54.840 -0.413 0.000 0.760 91 L CB -1.339 40.368 42.059 -0.587 0.000 0.910 91 L HN -0.479 7.455 8.230 -0.492 0.000 0.437 92 E N 0.264 120.326 120.200 -0.230 0.000 2.110 92 E HA -0.417 3.915 4.350 -0.031 0.000 0.193 92 E C 2.256 178.817 176.600 -0.065 0.000 0.988 92 E CA 3.478 59.819 56.400 -0.098 0.000 0.804 92 E CB -0.036 29.610 29.700 -0.090 0.000 0.745 92 E HN -0.048 8.130 8.360 -0.303 0.000 0.458 93 A N -0.786 121.949 122.820 -0.141 0.000 1.898 93 A HA -0.203 4.101 4.320 -0.027 0.000 0.216 93 A C 2.538 180.178 177.584 0.092 0.000 1.181 93 A CA 3.127 55.123 52.037 -0.068 0.000 0.620 93 A CB -0.763 18.154 19.000 -0.138 0.000 0.819 93 A HN 0.178 8.175 8.150 -0.243 0.008 0.442 94 Y N -3.070 117.233 120.300 0.006 0.000 2.163 94 Y HA -0.273 4.337 4.550 0.099 0.000 0.288 94 Y C 2.704 178.651 175.900 0.078 0.000 1.136 94 Y CA 1.262 59.404 58.100 0.070 0.000 1.147 94 Y CB -0.752 37.729 38.460 0.035 0.000 0.987 94 Y HN -0.734 7.334 8.280 -0.230 0.074 0.509 95 I N -1.854 118.826 120.570 0.184 0.000 2.286 95 I HA -0.469 3.728 4.170 0.046 0.000 0.245 95 I C 1.946 178.116 176.117 0.088 0.000 1.104 95 I CA 2.018 63.363 61.300 0.075 0.000 1.397 95 I CB -1.285 36.724 38.000 0.014 0.000 1.072 95 I HN 0.574 8.761 8.210 0.141 0.107 0.417 96 Q N 0.053 119.908 119.800 0.092 0.000 2.172 96 Q HA -0.250 4.152 4.340 0.104 0.000 0.200 96 Q C 2.597 178.677 176.000 0.133 0.000 0.964 96 Q CA 3.140 59.002 55.803 0.099 0.000 0.855 96 Q CB -0.045 28.733 28.738 0.067 0.000 0.918 96 Q HN 0.084 8.401 8.270 0.078 0.000 0.444 97 G N -0.133 108.747 108.800 0.134 0.000 2.480 97 G HA2 -0.347 3.694 3.960 0.135 0.000 0.216 97 G HA3 -0.347 3.748 3.960 0.153 -0.043 0.216 97 G C 1.040 176.047 174.900 0.178 0.000 1.200 97 G CA 2.135 47.325 45.100 0.151 0.000 0.782 97 G HN -0.162 8.108 8.290 0.134 0.100 0.554 98 I N -0.460 120.194 120.570 0.141 0.000 2.361 98 I HA -0.333 3.936 4.170 0.165 0.000 0.251 98 I C 1.435 177.680 176.117 0.213 0.000 1.133 98 I CA 2.780 64.179 61.300 0.165 0.000 1.413 98 I CB -0.387 37.663 38.000 0.083 0.000 1.073 98 I HN -0.426 7.861 8.210 0.128 0.000 0.424 99 L N 0.921 122.245 121.223 0.167 0.000 2.093 99 L HA -0.276 4.303 4.340 0.108 -0.175 0.208 99 L C 2.475 179.432 176.870 0.145 0.000 1.085 99 L CA 2.836 57.758 54.840 0.137 0.000 0.755 99 L CB -0.188 41.944 42.059 0.122 0.000 0.904 99 L HN -0.547 7.675 8.230 0.152 0.099 0.435 100 Y N -0.878 119.457 120.300 0.058 0.000 2.365 100 Y HA -0.302 4.270 4.550 0.038 0.000 0.293 100 Y C 1.292 177.220 175.900 0.046 0.000 1.119 100 Y CA 2.890 61.018 58.100 0.046 0.000 1.203 100 Y CB 0.639 39.125 38.460 0.043 0.000 1.026 100 Y HN -0.266 8.078 8.280 0.293 0.112 0.549 101 L N -2.872 118.458 121.223 0.178 0.000 1.976 101 L HA -0.443 3.967 4.340 0.117 0.000 0.209 101 L C 1.040 177.926 176.870 0.027 0.000 1.071 101 L CA 2.701 57.611 54.840 0.117 0.000 0.746 101 L CB 0.251 42.409 42.059 0.165 0.000 0.890 101 L HN 0.082 8.273 8.230 0.245 0.186 0.432 102 N N -5.160 113.566 118.700 0.044 0.000 2.994 102 N HA 0.032 4.734 4.740 -0.064 0.000 0.287 102 N C 0.450 175.884 175.510 -0.127 0.000 0.846 102 N CA 1.130 54.155 53.050 -0.041 0.000 1.256 102 N CB 1.219 39.705 38.487 -0.001 0.000 1.330 102 N HN -0.422 8.020 8.380 0.103 0.000 1.205 103 Q N -0.255 119.401 119.800 -0.240 0.000 2.403 103 Q HA 0.092 4.282 4.340 -0.250 0.000 0.203 103 Q C -0.876 175.038 176.000 -0.142 0.000 0.932 103 Q CA -0.568 55.050 55.803 -0.309 0.000 0.945 103 Q CB 0.370 28.712 28.738 -0.660 0.000 1.045 103 Q HN 0.235 8.361 8.270 -0.240 0.000 0.511 104 E N -4.161 116.010 120.200 -0.048 0.000 3.395 104 E HA -0.418 4.095 4.350 0.043 -0.137 0.254 104 E C 0.285 176.910 176.600 0.042 0.000 1.446 104 E CA 0.496 56.905 56.400 0.014 0.000 2.083 104 E CB -1.214 28.490 29.700 0.007 0.000 2.051 104 E HN -0.584 7.684 8.360 -0.033 0.073 0.502 105 V N 3.815 123.769 119.914 0.067 0.000 2.475 105 V HA -0.064 4.105 4.120 0.081 0.000 0.292 105 V C -1.868 174.250 176.094 0.041 0.000 1.003 105 V CA -1.391 60.960 62.300 0.086 0.000 1.120 105 V CB 0.714 32.642 31.823 0.176 0.000 0.937 105 V HN 0.154 8.391 8.190 0.078 0.000 0.476 106 P HA -0.004 4.421 4.420 0.008 0.000 0.256 106 P C 0.191 177.493 177.300 0.003 0.000 1.173 106 P CA -0.031 63.084 63.100 0.025 0.000 0.768 106 P CB 0.188 31.908 31.700 0.033 0.000 0.758 107 K N 5.837 126.223 120.400 -0.024 0.000 2.280 107 K HA -0.405 3.912 4.320 -0.005 0.000 0.202 107 K C 1.973 178.581 176.600 0.014 0.000 1.047 107 K CA 2.804 59.083 56.287 -0.013 0.000 0.942 107 K CB -0.196 32.281 32.500 -0.039 0.000 0.739 107 K HN 0.585 8.796 8.250 -0.064 0.000 0.457 108 E N -1.834 118.378 120.200 0.020 0.000 2.150 108 E HA -0.231 4.150 4.350 0.051 0.000 0.193 108 E C 1.949 178.595 176.600 0.076 0.000 0.985 108 E CA 2.690 59.115 56.400 0.042 0.000 0.814 108 E CB -0.450 29.265 29.700 0.025 0.000 0.752 108 E HN 0.233 8.565 8.360 0.013 0.036 0.466 109 L N 0.268 121.521 121.223 0.049 0.000 2.179 109 L HA -0.173 4.265 4.340 0.164 0.000 0.208 109 L C 1.402 178.334 176.870 0.103 0.000 1.096 109 L CA 2.478 57.375 54.840 0.096 0.000 0.779 109 L CB -0.144 41.932 42.059 0.029 0.000 0.922 109 L HN -0.426 7.682 8.230 0.020 0.134 0.443 110 L N -0.537 120.709 121.223 0.038 0.000 2.042 110 L HA -0.390 3.922 4.340 -0.047 0.000 0.210 110 L C 2.417 179.313 176.870 0.044 0.000 1.076 110 L CA 3.798 58.642 54.840 0.006 0.000 0.749 110 L CB -1.267 40.793 42.059 0.001 0.000 0.893 110 L HN -0.104 8.052 8.230 0.029 0.090 0.432 111 E N -1.405 118.840 120.200 0.074 0.000 2.285 111 E HA -0.263 4.121 4.350 0.057 0.000 0.194 111 E C 1.389 178.063 176.600 0.123 0.000 0.997 111 E CA 1.893 58.342 56.400 0.083 0.000 0.845 111 E CB -0.245 29.502 29.700 0.078 0.000 0.782 111 E HN -0.091 8.125 8.360 0.071 0.187 0.491 112 F N -2.019 117.932 119.950 0.001 0.000 2.118 112 F HA -0.105 4.433 4.527 0.018 0.000 0.293 112 F C 0.413 176.219 175.800 0.010 0.000 1.102 112 F CA 2.579 60.586 58.000 0.011 0.000 1.247 112 F CB 0.724 39.736 39.000 0.020 0.000 1.017 112 F HN -0.718 7.529 8.300 0.251 0.204 0.475 113 L N -4.745 116.479 121.223 0.002 0.000 2.693 113 L HA 0.085 4.294 4.340 -0.219 0.000 0.235 113 L C -0.356 176.523 176.870 0.015 0.000 1.127 113 L CA -0.654 54.129 54.840 -0.095 0.000 0.914 113 L CB 0.613 42.603 42.059 -0.115 0.000 1.193 113 L HN -0.193 8.116 8.230 0.132 0.000 0.502 114 R N -2.120 118.399 120.500 0.031 0.000 3.322 114 R HA -0.379 4.096 4.340 0.061 -0.099 0.266 114 R C -1.095 175.301 176.300 0.159 0.000 1.072 114 R CA 0.459 56.609 56.100 0.084 0.000 0.715 114 R CB -2.712 27.643 30.300 0.090 0.000 1.199 114 R HN -0.574 7.642 8.270 0.022 0.067 0.421 115 L N -4.232 117.003 121.223 0.021 0.000 2.711 115 L HA -0.130 4.194 4.340 -0.027 0.000 0.242 115 L C 0.420 177.280 176.870 -0.016 0.000 1.153 115 L CA 0.182 54.956 54.840 -0.108 0.000 0.898 115 L CB -1.012 40.810 42.059 -0.396 0.000 1.044 115 L HN -0.238 7.874 8.230 -0.015 0.109 0.437 116 R N -0.500 120.051 120.500 0.085 0.000 2.316 116 R HA -0.105 4.276 4.340 0.068 0.000 0.314 116 R C -0.300 176.127 176.300 0.211 0.000 1.069 116 R CA 0.385 56.550 56.100 0.109 0.000 0.959 116 R CB 0.098 30.458 30.300 0.099 0.000 0.987 116 R HN -0.237 7.979 8.270 0.106 0.118 0.446 117 H N 2.923 122.045 119.070 0.087 0.000 3.047 117 H HA -0.360 4.261 4.556 0.108 0.000 0.263 117 H C -1.693 173.702 175.328 0.112 0.000 1.168 117 H CA 0.466 56.570 56.048 0.094 0.000 1.152 117 H CB -0.747 29.048 29.762 0.056 0.000 1.278 117 H HN 0.612 9.008 8.280 0.193 0.000 0.339 118 F N 1.638 121.538 119.950 -0.082 0.000 2.607 118 F HA -0.033 4.448 4.527 -0.076 0.000 0.374 118 F C -1.143 174.603 175.800 -0.091 0.000 1.104 118 F CA -0.219 57.727 58.000 -0.089 0.000 1.296 118 F CB 0.528 39.468 39.000 -0.100 0.000 1.085 118 F HN -0.791 7.587 8.300 0.213 0.050 0.584 119 P HA 0.027 4.306 4.420 -0.234 0.000 0.272 119 P C -1.320 175.968 177.300 -0.020 0.000 1.254 119 P CA -0.197 62.731 63.100 -0.285 0.000 0.795 119 P CB 0.829 32.294 31.700 -0.391 0.000 1.022 120 T N -1.479 113.069 114.554 -0.010 0.000 2.864 120 T HA 0.166 4.592 4.350 0.127 0.000 0.289 120 T C -1.245 173.466 174.700 0.019 0.000 1.082 120 T CA -1.912 60.222 62.100 0.058 0.000 1.009 120 T CB 2.481 71.385 68.868 0.060 0.000 1.234 120 T HN -0.163 8.039 8.240 -0.063 0.000 0.526 121 D N 1.863 122.282 120.400 0.031 0.000 2.481 121 D HA 0.534 5.173 4.640 -0.001 0.000 0.244 121 D C -0.721 175.587 176.300 0.014 0.000 1.057 121 D CA -2.044 51.964 54.000 0.013 0.000 0.848 121 D CB 1.935 42.744 40.800 0.016 0.000 1.388 121 D HN -0.390 8.009 8.370 0.047 0.000 0.475 122 P HA -0.127 4.299 4.420 0.010 0.000 0.218 122 P C -0.102 177.200 177.300 0.002 0.000 1.149 122 P CA 1.382 64.484 63.100 0.004 0.000 0.817 122 P CB 0.324 32.021 31.700 -0.005 0.000 0.785 123 K N -0.690 119.709 120.400 -0.003 0.000 2.333 123 K HA -0.033 4.279 4.320 -0.014 0.000 0.241 123 K C -1.182 175.420 176.600 0.004 0.000 1.193 123 K CA 0.031 56.314 56.287 -0.008 0.000 1.142 123 K CB -1.512 30.977 32.500 -0.018 0.000 1.731 123 K HN 0.052 8.281 8.250 -0.004 0.019 0.344 124 A N 0.507 123.340 122.820 0.022 0.000 2.631 124 A HA 0.301 4.637 4.320 0.028 0.000 0.258 124 A C -1.460 176.186 177.584 0.103 0.000 1.027 124 A CA -0.405 51.657 52.037 0.042 0.000 1.015 124 A CB 1.655 20.673 19.000 0.030 0.000 1.206 124 A HN -0.295 7.810 8.150 0.024 0.059 0.556 125 S N -0.543 115.199 115.700 0.069 0.000 2.709 125 S HA 0.282 4.828 4.470 0.127 0.000 0.302 125 S C -0.801 173.815 174.600 0.027 0.000 1.127 125 S CA -0.909 57.338 58.200 0.077 0.000 0.905 125 S CB 1.980 65.218 63.200 0.062 0.000 1.151 125 S HN -0.597 7.732 8.310 0.032 0.000 0.510 126 N N 0.015 118.737 118.700 0.037 0.000 2.638 126 N HA 0.166 4.856 4.740 -0.084 0.000 0.220 126 N C 0.330 175.757 175.510 -0.139 0.000 1.031 126 N CA 0.294 53.333 53.050 -0.019 0.000 1.062 126 N CB 0.671 39.225 38.487 0.110 0.000 1.406 126 N HN 0.384 8.807 8.380 0.072 0.000 0.495 127 W N -0.359 120.941 121.300 0.001 0.000 2.862 127 W HA 0.436 5.098 4.660 0.002 0.000 0.376 127 W C 0.108 176.628 176.519 0.001 0.000 1.028 127 W CA -0.111 57.234 57.345 0.000 0.000 1.757 127 W CB 0.975 30.433 29.460 -0.004 0.000 1.128 127 W HN -0.040 8.318 8.180 0.297 0.000 0.566 128 G N 0.000 108.897 108.800 0.161 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 4.014 3.960 0.089 0.000 0.244 128 G CA 0.000 45.164 45.100 0.107 0.000 0.502 128 G HN 0.000 8.296 8.290 0.127 0.071 0.925