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 1mbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 3.950 125.177 121.223 0.007 0.000 2.410 2 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 2 L C 0.827 177.705 176.870 0.013 0.000 1.144 2 L CA -0.645 54.201 54.840 0.010 0.000 0.863 2 L CB 0.066 42.133 42.059 0.012 0.000 1.140 2 L HN 0.807 nan 8.230 nan 0.000 0.463 3 N N 2.345 121.054 118.700 0.015 0.000 2.326 3 N HA -0.085 4.655 4.740 -0.000 0.000 0.239 3 N C 0.581 176.103 175.510 0.020 0.000 1.301 3 N CA -0.298 52.762 53.050 0.016 0.000 0.909 3 N CB 0.542 39.039 38.487 0.016 0.000 1.156 3 N HN 0.589 nan 8.380 nan 0.000 0.462 4 Q N -0.174 119.638 119.800 0.020 0.000 2.096 4 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 4 Q C 1.242 177.258 176.000 0.027 0.000 0.982 4 Q CA 1.988 57.804 55.803 0.022 0.000 0.850 4 Q CB -0.162 28.588 28.738 0.019 0.000 0.901 4 Q HN 0.760 nan 8.270 nan 0.000 0.422 5 E N -0.384 119.833 120.200 0.028 0.000 2.110 5 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 5 E C 1.955 178.578 176.600 0.038 0.000 0.988 5 E CA 1.080 57.499 56.400 0.032 0.000 0.804 5 E CB -0.236 29.483 29.700 0.031 0.000 0.745 5 E HN 0.332 nan 8.360 nan 0.000 0.458 6 L N 1.773 123.018 121.223 0.036 0.000 2.027 6 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 6 L C 2.285 179.184 176.870 0.048 0.000 1.074 6 L CA 1.952 56.816 54.840 0.040 0.000 0.745 6 L CB -0.501 41.576 42.059 0.030 0.000 0.898 6 L HN -0.049 nan 8.230 nan 0.000 0.433 7 E N -0.570 119.655 120.200 0.042 0.000 2.070 7 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 7 E C 2.091 178.726 176.600 0.058 0.000 1.004 7 E CA 1.811 58.238 56.400 0.046 0.000 0.805 7 E CB -0.538 29.183 29.700 0.035 0.000 0.744 7 E HN 0.405 nan 8.360 nan 0.000 0.451 8 L N 0.098 121.352 121.223 0.052 0.000 2.017 8 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 8 L C 2.252 179.164 176.870 0.070 0.000 1.073 8 L CA 2.017 56.890 54.840 0.055 0.000 0.745 8 L CB -1.021 41.064 42.059 0.043 0.000 0.894 8 L HN 0.075 nan 8.230 nan 0.000 0.432 9 S N -0.425 115.317 115.700 0.070 0.000 2.365 9 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 9 S C 1.951 176.624 174.600 0.121 0.000 1.039 9 S CA 1.800 60.052 58.200 0.086 0.000 1.033 9 S CB -0.492 62.755 63.200 0.078 0.000 0.887 9 S HN 0.451 nan 8.310 nan 0.000 0.447 10 L N 1.620 122.920 121.223 0.127 0.000 2.017 10 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 10 L C 2.368 179.344 176.870 0.177 0.000 1.073 10 L CA 1.138 56.083 54.840 0.174 0.000 0.745 10 L CB -0.709 41.445 42.059 0.157 0.000 0.894 10 L HN 0.345 nan 8.230 nan 0.000 0.432 11 N N -0.166 118.618 118.700 0.140 0.000 2.142 11 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 11 N C 1.931 177.541 175.510 0.167 0.000 1.023 11 N CA 1.389 54.538 53.050 0.164 0.000 0.852 11 N CB -0.086 38.469 38.487 0.113 0.000 0.998 11 N HN 0.373 nan 8.380 nan 0.000 0.424 12 M N 0.566 120.238 119.600 0.120 0.000 2.175 12 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 12 M C 2.354 178.718 176.300 0.107 0.000 1.063 12 M CA 0.965 56.319 55.300 0.089 0.000 1.119 12 M CB -0.255 32.386 32.600 0.068 0.000 1.377 12 M HN 0.094 nan 8.290 nan 0.000 0.415 13 A N 0.173 123.086 122.820 0.155 0.000 1.933 13 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 13 A C 1.966 179.670 177.584 0.199 0.000 1.175 13 A CA 1.418 53.570 52.037 0.192 0.000 0.628 13 A CB -0.901 18.240 19.000 0.236 0.000 0.814 13 A HN 0.484 nan 8.150 nan 0.000 0.444 14 F N 0.901 120.860 119.950 0.015 0.000 2.146 14 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 14 F C 2.524 178.294 175.800 -0.050 0.000 1.096 14 F CA 0.816 58.786 58.000 -0.049 0.000 1.275 14 F CB -0.645 38.321 39.000 -0.057 0.000 1.008 14 F HN 0.241 nan 8.300 nan 0.000 0.480 15 A N 0.395 123.170 122.820 -0.075 0.000 1.933 15 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 15 A C 2.371 179.827 177.584 -0.212 0.000 1.175 15 A CA 1.630 53.553 52.037 -0.191 0.000 0.628 15 A CB -0.670 18.285 19.000 -0.076 0.000 0.814 15 A HN 0.425 nan 8.150 nan 0.000 0.444 16 R N -0.649 119.778 120.500 -0.121 0.000 2.075 16 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 16 R C 2.490 178.682 176.300 -0.181 0.000 1.126 16 R CA 1.130 57.137 56.100 -0.156 0.000 0.963 16 R CB -0.410 29.893 30.300 0.005 0.000 0.858 16 R HN 0.513 nan 8.270 nan 0.000 0.435 17 A N 1.077 123.851 122.820 -0.077 0.000 1.902 17 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 17 A C 2.073 179.503 177.584 -0.258 0.000 1.181 17 A CA 1.281 53.259 52.037 -0.099 0.000 0.623 17 A CB -0.339 18.613 19.000 -0.080 0.000 0.818 17 A HN 0.197 nan 8.150 nan 0.000 0.443 18 R N -0.275 120.004 120.500 -0.368 0.000 2.096 18 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 18 R C 2.060 178.192 176.300 -0.280 0.000 1.127 18 R CA 1.571 57.455 56.100 -0.360 0.000 0.968 18 R CB -0.250 29.769 30.300 -0.469 0.000 0.861 18 R HN 0.685 nan 8.270 nan 0.000 0.440 19 E N -0.743 119.263 120.200 -0.323 0.000 2.150 19 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 19 E C 1.240 177.646 176.600 -0.324 0.000 0.985 19 E CA 0.987 57.193 56.400 -0.324 0.000 0.814 19 E CB -0.010 29.462 29.700 -0.380 0.000 0.752 19 E HN 0.608 nan 8.360 nan 0.000 0.466 20 H N -0.244 118.671 119.070 -0.259 0.000 2.547 20 H HA 0.187 4.743 4.556 -0.000 0.000 0.266 20 H C 0.071 175.280 175.328 -0.198 0.000 0.988 20 H CA -0.238 55.628 56.048 -0.304 0.000 1.147 20 H CB 0.402 29.772 29.762 -0.654 0.000 1.365 20 H HN -0.086 nan 8.280 nan 0.000 0.589 21 R N 0.229 120.686 120.500 -0.072 0.000 3.770 21 R HA -0.204 4.136 4.340 -0.000 0.000 0.305 21 R C -1.066 175.285 176.300 0.085 0.000 1.184 21 R CA 0.326 56.415 56.100 -0.019 0.000 0.823 21 R CB -3.182 27.118 30.300 0.001 0.000 1.285 21 R HN 0.669 nan 8.270 nan 0.000 0.499 22 H N 0.353 119.416 119.070 -0.010 0.000 2.848 22 H HA 0.025 4.581 4.556 -0.000 0.000 0.341 22 H C 1.445 176.693 175.328 -0.133 0.000 1.060 22 H CA 0.219 56.259 56.048 -0.013 0.000 1.444 22 H CB 0.939 30.744 29.762 0.071 0.000 1.446 22 H HN 0.236 nan 8.280 nan 0.000 0.583 23 E N 3.072 123.215 120.200 -0.096 0.000 2.208 23 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 23 E C -0.604 175.571 176.600 -0.709 0.000 0.988 23 E CA 0.726 56.843 56.400 -0.471 0.000 0.828 23 E CB 0.404 29.721 29.700 -0.640 0.000 0.763 23 E HN 0.341 nan 8.360 nan 0.000 0.478 24 F N -0.168 119.777 119.950 -0.009 0.000 2.576 24 F HA 0.347 4.874 4.527 -0.000 0.000 0.313 24 F C -0.165 175.525 175.800 -0.184 0.000 1.078 24 F CA -1.189 56.779 58.000 -0.053 0.000 0.921 24 F CB 1.660 40.648 39.000 -0.020 0.000 1.232 24 F HN -0.170 nan 8.300 nan 0.000 0.459 25 M N 3.248 122.834 119.600 -0.024 0.000 2.061 25 M HA 0.470 4.950 4.480 -0.000 0.000 0.346 25 M C -0.235 175.990 176.300 -0.125 0.000 1.112 25 M CA 0.002 55.100 55.300 -0.338 0.000 1.021 25 M CB 0.778 33.200 32.600 -0.297 0.000 1.530 25 M HN 0.719 nan 8.290 nan 0.000 0.437 26 T N 1.139 115.760 114.554 0.112 0.000 2.897 26 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 26 T C 0.895 175.868 174.700 0.456 0.000 0.981 26 T CA -0.946 61.366 62.100 0.352 0.000 0.973 26 T CB 0.986 70.126 68.868 0.454 0.000 1.092 26 T HN 0.447 nan 8.240 nan 0.000 0.543 27 V N 1.069 121.192 119.914 0.349 0.000 2.759 27 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 27 V C 2.447 178.659 176.094 0.197 0.000 1.080 27 V CA 1.692 64.145 62.300 0.254 0.000 1.101 27 V CB -1.129 30.758 31.823 0.106 0.000 0.698 27 V HN 0.825 nan 8.190 nan 0.000 0.477 28 E N -0.674 119.660 120.200 0.224 0.000 2.112 28 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 28 E C 2.092 178.787 176.600 0.158 0.000 0.979 28 E CA 0.850 57.333 56.400 0.138 0.000 0.814 28 E CB -0.331 29.460 29.700 0.151 0.000 0.762 28 E HN 0.695 nan 8.360 nan 0.000 0.460 29 H N -0.193 118.996 119.070 0.199 0.000 2.352 29 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 29 H C 1.827 177.272 175.328 0.196 0.000 1.097 29 H CA 1.364 57.533 56.048 0.201 0.000 1.311 29 H CB -0.171 29.725 29.762 0.223 0.000 1.377 29 H HN 0.069 nan 8.280 nan 0.000 0.504 30 L N 0.093 121.546 121.223 0.382 0.000 1.994 30 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 30 L C 2.120 179.077 176.870 0.145 0.000 1.071 30 L CA 1.384 56.405 54.840 0.301 0.000 0.745 30 L CB -0.836 41.398 42.059 0.292 0.000 0.892 30 L HN 0.279 nan 8.230 nan 0.000 0.431 31 L N -0.933 120.342 121.223 0.085 0.000 2.083 31 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 31 L C 2.315 179.196 176.870 0.019 0.000 1.083 31 L CA 1.778 56.625 54.840 0.011 0.000 0.752 31 L CB -0.898 41.134 42.059 -0.045 0.000 0.899 31 L HN 0.422 nan 8.230 nan 0.000 0.433 32 L N -0.097 121.153 121.223 0.045 0.000 2.017 32 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 32 L C 2.497 179.401 176.870 0.056 0.000 1.073 32 L CA 2.141 57.004 54.840 0.038 0.000 0.745 32 L CB -1.055 41.030 42.059 0.044 0.000 0.894 32 L HN 0.271 nan 8.230 nan 0.000 0.432 33 A N -0.725 122.153 122.820 0.096 0.000 1.972 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 33 A C 2.225 179.848 177.584 0.065 0.000 1.169 33 A CA 1.763 53.858 52.037 0.096 0.000 0.635 33 A CB -0.884 18.200 19.000 0.140 0.000 0.810 33 A HN 0.513 nan 8.150 nan 0.000 0.446 34 L N -0.290 120.964 121.223 0.052 0.000 2.275 34 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 34 L C 2.150 179.026 176.870 0.009 0.000 1.119 34 L CA 0.398 55.255 54.840 0.029 0.000 0.790 34 L CB -0.490 41.578 42.059 0.015 0.000 0.919 34 L HN 0.393 nan 8.230 nan 0.000 0.443 35 L N -0.330 120.894 121.223 0.001 0.000 2.187 35 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 35 L C 2.083 178.950 176.870 -0.005 0.000 1.100 35 L CA 1.556 56.386 54.840 -0.016 0.000 0.765 35 L CB -0.522 41.523 42.059 -0.024 0.000 0.904 35 L HN 0.422 nan 8.230 nan 0.000 0.437 36 S N -2.436 113.271 115.700 0.012 0.000 2.602 36 S HA 0.056 4.526 4.470 -0.000 0.000 0.240 36 S C 0.475 175.088 174.600 0.023 0.000 0.992 36 S CA -0.649 57.560 58.200 0.016 0.000 0.971 36 S CB -0.330 62.883 63.200 0.021 0.000 0.855 36 S HN 0.347 nan 8.310 nan 0.000 0.481 37 N N 2.495 121.210 118.700 0.024 0.000 2.408 37 N HA 0.237 4.976 4.740 -0.000 0.000 0.257 37 N C -2.109 173.417 175.510 0.027 0.000 1.064 37 N CA -1.588 51.481 53.050 0.031 0.000 0.952 37 N CB 1.568 40.077 38.487 0.035 0.000 1.093 37 N HN -0.086 nan 8.380 nan 0.000 0.490 38 P HA -0.227 nan 4.420 nan 0.000 0.216 38 P C 1.577 178.905 177.300 0.048 0.000 1.167 38 P CA 1.503 64.624 63.100 0.035 0.000 0.914 38 P CB 0.133 31.856 31.700 0.037 0.000 0.793 39 S N -1.088 114.647 115.700 0.058 0.000 2.359 39 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 39 S C 1.991 176.640 174.600 0.081 0.000 1.039 39 S CA 2.019 60.270 58.200 0.085 0.000 1.042 39 S CB -1.199 62.044 63.200 0.072 0.000 0.915 39 S HN 0.119 nan 8.310 nan 0.000 0.439 40 A N 1.474 124.323 122.820 0.048 0.000 1.929 40 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 40 A C 2.243 179.813 177.584 -0.024 0.000 1.176 40 A CA 1.451 53.502 52.037 0.024 0.000 0.628 40 A CB -0.740 18.273 19.000 0.020 0.000 0.816 40 A HN 0.650 nan 8.150 nan 0.000 0.444 41 R N -0.281 120.207 120.500 -0.020 0.000 2.083 41 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 41 R C 1.892 178.137 176.300 -0.092 0.000 1.137 41 R CA 1.701 57.773 56.100 -0.046 0.000 0.951 41 R CB -0.234 30.053 30.300 -0.021 0.000 0.851 41 R HN 0.434 nan 8.270 nan 0.000 0.434 42 E N 0.403 120.563 120.200 -0.066 0.000 2.085 42 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 42 E C 1.859 178.150 176.600 -0.516 0.000 0.994 42 E CA 1.480 57.805 56.400 -0.124 0.000 0.801 42 E CB -0.365 29.392 29.700 0.095 0.000 0.743 42 E HN 0.490 nan 8.360 nan 0.000 0.453 43 A N 0.908 123.413 122.820 -0.524 0.000 1.930 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 43 A C 2.403 179.689 177.584 -0.497 0.000 1.175 43 A CA 1.046 52.572 52.037 -0.851 0.000 0.627 43 A CB -0.616 18.257 19.000 -0.211 0.000 0.815 43 A HN 0.186 nan 8.150 nan 0.000 0.443 44 L N -0.834 120.232 121.223 -0.261 0.000 2.109 44 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 44 L C 2.518 179.285 176.870 -0.173 0.000 1.086 44 L CA 1.392 56.132 54.840 -0.167 0.000 0.760 44 L CB -0.539 41.451 42.059 -0.115 0.000 0.910 44 L HN 0.451 nan 8.230 nan 0.000 0.437 45 E N 0.399 120.484 120.200 -0.192 0.000 2.106 45 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 45 E C 2.302 178.806 176.600 -0.159 0.000 0.984 45 E CA 1.063 57.380 56.400 -0.139 0.000 0.806 45 E CB -0.194 29.443 29.700 -0.106 0.000 0.750 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 A N 0.475 123.116 122.820 -0.298 0.000 2.070 46 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 46 A C 1.983 179.489 177.584 -0.130 0.000 1.159 46 A CA 0.910 52.804 52.037 -0.238 0.000 0.656 46 A CB -0.429 18.259 19.000 -0.520 0.000 0.800 46 A HN 0.355 nan 8.150 nan 0.000 0.453 47 C N -0.140 119.075 119.300 -0.142 0.000 2.693 47 C HA 0.362 4.822 4.460 -0.000 0.000 0.286 47 C C 1.172 176.142 174.990 -0.033 0.000 1.277 47 C CA 0.210 59.191 59.018 -0.062 0.000 1.705 47 C CB -1.641 26.071 27.740 -0.047 0.000 1.879 47 C HN 0.621 nan 8.230 nan 0.000 0.607 48 S N 0.037 115.713 115.700 -0.041 0.000 3.682 48 S HA -0.136 4.334 4.470 -0.000 0.000 0.354 48 S C 0.084 174.682 174.600 -0.003 0.000 1.034 48 S CA 0.200 58.389 58.200 -0.018 0.000 1.084 48 S CB -1.692 61.506 63.200 -0.003 0.000 0.903 48 S HN 0.532 nan 8.310 nan 0.000 0.470 49 V N 1.848 121.748 119.914 -0.023 0.000 2.583 49 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 49 V C 0.753 176.836 176.094 -0.018 0.000 1.051 49 V CA -0.467 61.824 62.300 -0.014 0.000 1.010 49 V CB 1.469 33.241 31.823 -0.084 0.000 0.988 49 V HN 0.462 nan 8.190 nan 0.000 0.478 50 D N 4.241 124.661 120.400 0.033 0.000 2.416 50 D HA 0.124 4.764 4.640 -0.000 0.000 0.240 50 D C 1.080 177.357 176.300 -0.038 0.000 1.250 50 D CA 0.136 54.151 54.000 0.027 0.000 0.967 50 D CB 0.521 41.376 40.800 0.092 0.000 1.059 50 D HN 0.481 nan 8.370 nan 0.000 0.512 51 L N 2.798 123.986 121.223 -0.057 0.000 2.187 51 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 51 L C 2.267 179.108 176.870 -0.048 0.000 1.100 51 L CA 0.455 55.249 54.840 -0.077 0.000 0.765 51 L CB -0.144 41.880 42.059 -0.058 0.000 0.904 51 L HN 0.308 nan 8.230 nan 0.000 0.437 52 V N -0.027 119.876 119.914 -0.018 0.000 2.307 52 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 52 V C 2.743 178.842 176.094 0.009 0.000 1.045 52 V CA 1.768 64.067 62.300 -0.002 0.000 1.024 52 V CB -0.718 31.109 31.823 0.007 0.000 0.651 52 V HN 0.469 nan 8.190 nan 0.000 0.449 53 A N -0.087 122.751 122.820 0.030 0.000 1.877 53 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 53 A C 2.160 179.780 177.584 0.060 0.000 1.186 53 A CA 2.060 54.140 52.037 0.071 0.000 0.620 53 A CB -0.644 18.442 19.000 0.143 0.000 0.822 53 A HN 0.436 nan 8.150 nan 0.000 0.443 54 L N 0.143 121.341 121.223 -0.040 0.000 2.042 54 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 54 L C 2.459 179.292 176.870 -0.061 0.000 1.076 54 L CA 2.543 57.294 54.840 -0.149 0.000 0.749 54 L CB -0.695 41.120 42.059 -0.406 0.000 0.893 54 L HN 0.518 nan 8.230 nan 0.000 0.432 55 R N -0.883 119.588 120.500 -0.047 0.000 2.083 55 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 55 R C 2.248 178.551 176.300 0.006 0.000 1.137 55 R CA 2.082 58.170 56.100 -0.019 0.000 0.951 55 R CB -0.301 29.992 30.300 -0.013 0.000 0.851 55 R HN 0.566 nan 8.270 nan 0.000 0.434 56 Q N 0.037 119.848 119.800 0.017 0.000 2.084 56 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 56 Q C 2.017 178.045 176.000 0.047 0.000 0.978 56 Q CA 1.952 57.773 55.803 0.030 0.000 0.844 56 Q CB -0.013 28.744 28.738 0.032 0.000 0.898 56 Q HN 0.536 nan 8.270 nan 0.000 0.426 57 E N 0.670 120.905 120.200 0.059 0.000 2.110 57 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 57 E C 2.007 178.662 176.600 0.091 0.000 0.988 57 E CA 0.877 57.327 56.400 0.083 0.000 0.804 57 E CB -0.077 29.682 29.700 0.100 0.000 0.745 57 E HN 0.302 nan 8.360 nan 0.000 0.458 58 L N 0.832 122.086 121.223 0.052 0.000 2.027 58 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 58 L C 2.345 179.262 176.870 0.078 0.000 1.074 58 L CA 1.232 56.105 54.840 0.055 0.000 0.745 58 L CB -0.287 41.775 42.059 0.005 0.000 0.898 58 L HN 0.110 nan 8.230 nan 0.000 0.433 59 E N 0.111 120.334 120.200 0.039 0.000 2.077 59 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 59 E C 2.277 178.891 176.600 0.024 0.000 0.989 59 E CA 1.172 57.580 56.400 0.014 0.000 0.800 59 E CB -0.186 29.516 29.700 0.005 0.000 0.746 59 E HN 0.501 nan 8.360 nan 0.000 0.452 60 A N 1.034 123.886 122.820 0.054 0.000 1.902 60 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 60 A C 1.996 179.621 177.584 0.068 0.000 1.181 60 A CA 1.126 53.193 52.037 0.050 0.000 0.623 60 A CB -0.724 18.314 19.000 0.065 0.000 0.818 60 A HN 0.347 nan 8.150 nan 0.000 0.443 61 F N 0.567 120.505 119.950 -0.021 0.000 2.134 61 F HA -0.127 4.400 4.527 0.000 0.000 0.299 61 F C 1.937 177.706 175.800 -0.052 0.000 1.097 61 F CA 1.644 59.631 58.000 -0.021 0.000 1.264 61 F CB -0.194 38.807 39.000 0.002 0.000 1.001 61 F HN 0.174 nan 8.300 nan 0.000 0.479 62 I N 0.315 120.920 120.570 0.058 0.000 2.163 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 62 I C 2.409 178.391 176.117 -0.224 0.000 1.085 62 I CA 1.854 63.080 61.300 -0.123 0.000 1.347 62 I CB -0.493 37.389 38.000 -0.196 0.000 1.044 62 I HN 0.199 nan 8.210 nan 0.000 0.408 63 E N 1.107 121.221 120.200 -0.142 0.000 2.077 63 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 63 E C 2.124 178.633 176.600 -0.151 0.000 0.989 63 E CA 1.611 57.938 56.400 -0.121 0.000 0.800 63 E CB -0.092 29.569 29.700 -0.066 0.000 0.746 63 E HN 0.468 nan 8.360 nan 0.000 0.452 64 Q N -0.990 118.703 119.800 -0.178 0.000 2.230 64 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 64 Q C 1.571 177.418 176.000 -0.254 0.000 0.963 64 Q CA 1.666 57.359 55.803 -0.183 0.000 0.866 64 Q CB 0.242 28.883 28.738 -0.161 0.000 0.931 64 Q HN 0.466 nan 8.270 nan 0.000 0.452 65 T N -4.112 110.199 114.554 -0.405 0.000 3.003 65 T HA 0.126 4.476 4.350 -0.000 0.000 0.261 65 T C 0.574 175.117 174.700 -0.261 0.000 1.003 65 T CA -0.322 61.536 62.100 -0.404 0.000 0.917 65 T CB 0.438 68.855 68.868 -0.751 0.000 1.084 65 T HN -0.147 nan 8.240 nan 0.000 0.522 66 T N 4.861 119.270 114.554 -0.241 0.000 2.728 66 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 66 T C -2.626 172.009 174.700 -0.108 0.000 0.940 66 T CA -1.016 60.995 62.100 -0.147 0.000 1.013 66 T CB 1.102 69.801 68.868 -0.281 0.000 0.912 66 T HN 0.155 nan 8.240 nan 0.000 0.484 67 P HA 0.183 nan 4.420 nan 0.000 0.267 67 P C -0.791 176.507 177.300 -0.005 0.000 1.200 67 P CA -0.377 62.733 63.100 0.016 0.000 0.772 67 P CB 0.486 32.237 31.700 0.085 0.000 0.855 68 V N 4.156 124.073 119.914 0.005 0.000 2.435 68 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 68 V C 0.434 176.526 176.094 -0.003 0.000 1.030 68 V CA -0.702 61.620 62.300 0.036 0.000 0.881 68 V CB 1.138 32.995 31.823 0.056 0.000 0.983 68 V HN 0.371 nan 8.190 nan 0.000 0.445 69 L N 7.624 128.835 121.223 -0.021 0.000 2.416 69 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 69 L C -1.767 175.086 176.870 -0.028 0.000 1.161 69 L CA -1.203 53.608 54.840 -0.048 0.000 0.845 69 L CB 0.537 42.553 42.059 -0.072 0.000 1.119 69 L HN 0.467 nan 8.230 nan 0.000 0.464 70 P HA 0.120 nan 4.420 nan 0.000 0.277 70 P C 0.103 177.389 177.300 -0.024 0.000 1.240 70 P CA -0.457 62.631 63.100 -0.020 0.000 0.798 70 P CB 1.386 33.075 31.700 -0.018 0.000 0.979 71 A N 2.751 125.560 122.820 -0.019 0.000 1.892 71 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 71 A C 2.386 179.956 177.584 -0.023 0.000 1.188 71 A CA 2.890 54.914 52.037 -0.022 0.000 0.631 71 A CB -1.872 17.118 19.000 -0.017 0.000 0.822 71 A HN 0.722 nan 8.150 nan 0.000 0.447 72 S N 0.403 116.091 115.700 -0.020 0.000 2.368 72 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 72 S C 1.043 175.629 174.600 -0.023 0.000 1.044 72 S CA 1.450 59.638 58.200 -0.019 0.000 1.062 72 S CB -0.709 62.481 63.200 -0.016 0.000 0.931 72 S HN 0.606 nan 8.310 nan 0.000 0.440 73 E N 2.431 122.614 120.200 -0.027 0.000 2.311 73 E HA 0.036 4.386 4.350 -0.000 0.000 0.247 73 E C 0.041 176.618 176.600 -0.038 0.000 1.215 73 E CA 0.455 56.835 56.400 -0.033 0.000 0.957 73 E CB -0.338 29.337 29.700 -0.042 0.000 1.020 73 E HN 0.658 nan 8.360 nan 0.000 0.461 74 E N 3.255 123.436 120.200 -0.033 0.000 2.714 74 E HA 0.051 4.401 4.350 -0.000 0.000 0.219 74 E C 0.200 176.781 176.600 -0.031 0.000 0.979 74 E CA 0.026 56.406 56.400 -0.034 0.000 1.092 74 E CB 0.571 30.254 29.700 -0.029 0.000 1.049 74 E HN 0.432 nan 8.360 nan 0.000 0.487 75 E N 0.501 120.683 120.200 -0.030 0.000 2.290 75 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 75 E C 0.455 177.039 176.600 -0.028 0.000 0.948 75 E CA 0.372 56.757 56.400 -0.024 0.000 0.895 75 E CB 0.659 30.348 29.700 -0.019 0.000 0.865 75 E HN -0.098 nan 8.360 nan 0.000 0.486 76 R N 0.324 120.800 120.500 -0.040 0.000 2.778 76 R HA 0.366 4.706 4.340 -0.000 0.000 0.277 76 R C -1.172 175.086 176.300 -0.070 0.000 0.977 76 R CA -0.528 55.542 56.100 -0.050 0.000 0.950 76 R CB 1.168 31.431 30.300 -0.060 0.000 1.165 76 R HN -0.069 nan 8.270 nan 0.000 0.474 77 D N -0.287 120.069 120.400 -0.073 0.000 2.636 77 D HA 0.235 4.875 4.640 -0.000 0.000 0.275 77 D C -0.942 175.293 176.300 -0.109 0.000 1.130 77 D CA -0.339 53.604 54.000 -0.095 0.000 1.031 77 D CB 2.033 42.785 40.800 -0.079 0.000 1.451 77 D HN 0.429 nan 8.370 nan 0.000 0.505 78 T N 1.274 115.746 114.554 -0.137 0.000 2.819 78 T HA 0.185 4.535 4.350 -0.000 0.000 0.282 78 T C 0.203 174.935 174.700 0.053 0.000 1.013 78 T CA 0.572 62.602 62.100 -0.116 0.000 1.159 78 T CB -0.136 68.617 68.868 -0.191 0.000 1.007 78 T HN 0.324 nan 8.240 nan 0.000 0.514 79 Q N 3.750 123.560 119.800 0.016 0.000 2.423 79 Q HA 0.605 4.945 4.340 -0.000 0.000 0.278 79 Q C -3.070 173.012 176.000 0.137 0.000 1.097 79 Q CA -2.584 53.283 55.803 0.106 0.000 0.809 79 Q CB 2.314 31.101 28.738 0.081 0.000 1.391 79 Q HN 0.238 nan 8.270 nan 0.000 0.428 80 P HA 0.009 nan 4.420 nan 0.000 0.271 80 P C -0.291 177.069 177.300 0.099 0.000 1.218 80 P CA 0.065 63.096 63.100 -0.114 0.000 0.780 80 P CB 0.995 32.526 31.700 -0.282 0.000 0.901 81 T N -0.490 114.126 114.554 0.104 0.000 2.828 81 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 81 T C 1.679 176.441 174.700 0.103 0.000 1.019 81 T CA -0.691 61.439 62.100 0.050 0.000 1.031 81 T CB 0.173 69.039 68.868 -0.002 0.000 1.001 81 T HN 0.232 nan 8.240 nan 0.000 0.531 82 L N 0.785 122.031 121.223 0.038 0.000 2.083 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 82 L C 3.151 180.057 176.870 0.060 0.000 1.083 82 L CA 1.366 56.234 54.840 0.046 0.000 0.752 82 L CB -0.739 41.325 42.059 0.008 0.000 0.899 82 L HN 0.869 nan 8.230 nan 0.000 0.433 83 S N -0.394 115.340 115.700 0.056 0.000 2.368 83 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 83 S C 1.900 176.547 174.600 0.078 0.000 1.030 83 S CA 1.294 59.523 58.200 0.049 0.000 0.999 83 S CB -0.296 62.930 63.200 0.044 0.000 0.844 83 S HN 0.423 nan 8.310 nan 0.000 0.459 84 F N 2.123 122.073 119.950 0.000 0.000 2.134 84 F HA -0.109 4.418 4.527 0.000 0.000 0.299 84 F C 2.331 178.126 175.800 -0.009 0.000 1.097 84 F CA 1.892 59.897 58.000 0.008 0.000 1.264 84 F CB -0.636 38.381 39.000 0.029 0.000 1.001 84 F HN 0.272 nan 8.300 nan 0.000 0.479 85 Q N -0.079 119.871 119.800 0.250 0.000 2.084 85 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 85 Q C 2.367 178.355 176.000 -0.020 0.000 0.978 85 Q CA 1.701 57.581 55.803 0.128 0.000 0.844 85 Q CB -0.294 28.518 28.738 0.125 0.000 0.898 85 Q HN 0.435 nan 8.270 nan 0.000 0.426 86 R N -0.078 120.407 120.500 -0.026 0.000 2.096 86 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 86 R C 2.303 178.534 176.300 -0.115 0.000 1.127 86 R CA 1.138 57.199 56.100 -0.064 0.000 0.968 86 R CB -0.274 29.997 30.300 -0.049 0.000 0.861 86 R HN 0.118 nan 8.270 nan 0.000 0.440 87 V N 1.153 120.974 119.914 -0.155 0.000 2.295 87 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 87 V C 2.183 178.145 176.094 -0.219 0.000 1.049 87 V CA 1.498 63.683 62.300 -0.192 0.000 1.024 87 V CB -0.374 31.308 31.823 -0.234 0.000 0.648 87 V HN 0.172 nan 8.190 nan 0.000 0.447 88 L N -0.350 120.696 121.223 -0.295 0.000 2.012 88 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 88 L C 2.566 179.365 176.870 -0.119 0.000 1.073 88 L CA 1.925 56.629 54.840 -0.226 0.000 0.748 88 L CB -0.949 40.959 42.059 -0.251 0.000 0.891 88 L HN 0.374 nan 8.230 nan 0.000 0.431 89 Q N -1.284 118.460 119.800 -0.094 0.000 2.084 89 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 89 Q C 2.371 178.342 176.000 -0.049 0.000 0.978 89 Q CA 1.673 57.447 55.803 -0.048 0.000 0.844 89 Q CB -0.268 28.444 28.738 -0.044 0.000 0.898 89 Q HN 0.372 nan 8.270 nan 0.000 0.426 90 R N 0.330 120.755 120.500 -0.124 0.000 2.096 90 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 90 R C 2.138 178.270 176.300 -0.280 0.000 1.127 90 R CA 1.212 57.175 56.100 -0.227 0.000 0.968 90 R CB -0.223 29.902 30.300 -0.292 0.000 0.861 90 R HN 0.260 nan 8.270 nan 0.000 0.440 91 A N 0.169 122.890 122.820 -0.164 0.000 1.902 91 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 91 A C 2.235 179.815 177.584 -0.007 0.000 1.181 91 A CA 1.556 53.550 52.037 -0.072 0.000 0.623 91 A CB -0.532 18.439 19.000 -0.049 0.000 0.818 91 A HN 0.221 nan 8.150 nan 0.000 0.443 92 V N -1.161 118.751 119.914 -0.003 0.000 2.343 92 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 92 V C 2.282 178.407 176.094 0.052 0.000 1.051 92 V CA 2.114 64.428 62.300 0.023 0.000 1.036 92 V CB -0.963 30.874 31.823 0.023 0.000 0.654 92 V HN 0.644 nan 8.190 nan 0.000 0.451 93 F N 0.795 120.713 119.950 -0.053 0.000 2.102 93 F HA -0.209 4.318 4.527 0.000 0.000 0.298 93 F C 2.386 178.236 175.800 0.083 0.000 1.105 93 F CA 2.146 60.139 58.000 -0.010 0.000 1.239 93 F CB -0.522 38.451 39.000 -0.045 0.000 0.991 93 F HN 0.267 nan 8.300 nan 0.000 0.474 94 H N -1.297 117.795 119.070 0.038 0.000 2.319 94 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 94 H C 2.362 177.608 175.328 -0.138 0.000 1.092 94 H CA 1.388 57.405 56.048 -0.052 0.000 1.302 94 H CB -0.274 29.526 29.762 0.064 0.000 1.373 94 H HN 0.193 nan 8.280 nan 0.000 0.497 95 V N 0.994 120.934 119.914 0.043 0.000 2.307 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 95 V C 2.184 178.232 176.094 -0.076 0.000 1.045 95 V CA 1.716 64.008 62.300 -0.013 0.000 1.024 95 V CB -0.407 31.418 31.823 0.003 0.000 0.651 95 V HN 0.480 nan 8.190 nan 0.000 0.449 96 Q N -0.555 119.176 119.800 -0.115 0.000 2.224 96 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 96 Q C 2.435 178.310 176.000 -0.208 0.000 0.970 96 Q CA 1.558 57.277 55.803 -0.140 0.000 0.865 96 Q CB -0.223 28.440 28.738 -0.125 0.000 0.922 96 Q HN 0.535 nan 8.270 nan 0.000 0.445 97 S N 0.822 116.321 115.700 -0.335 0.000 2.442 97 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 97 S C 1.791 176.283 174.600 -0.180 0.000 1.007 97 S CA 1.265 59.256 58.200 -0.347 0.000 0.965 97 S CB -0.047 62.875 63.200 -0.463 0.000 0.773 97 S HN 0.468 nan 8.310 nan 0.000 0.504 98 S N -0.277 115.342 115.700 -0.135 0.000 2.572 98 S HA 0.459 4.929 4.470 -0.000 0.000 0.228 98 S C 1.294 175.850 174.600 -0.074 0.000 0.963 98 S CA 0.427 58.573 58.200 -0.091 0.000 0.939 98 S CB 0.284 63.438 63.200 -0.076 0.000 0.804 98 S HN 0.619 nan 8.310 nan 0.000 0.480 99 G N 1.219 109.970 108.800 -0.081 0.000 2.179 99 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 99 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 99 G C 0.235 175.106 174.900 -0.048 0.000 0.977 99 G CA 0.195 45.260 45.100 -0.060 0.000 0.641 99 G HN 0.607 nan 8.290 nan 0.000 0.533 100 R N -0.778 119.692 120.500 -0.050 0.000 2.606 100 R HA 0.658 4.997 4.340 -0.000 0.000 0.249 100 R C 0.952 177.232 176.300 -0.033 0.000 1.127 100 R CA -0.360 55.717 56.100 -0.037 0.000 1.133 100 R CB 0.367 30.646 30.300 -0.034 0.000 1.243 100 R HN 0.141 nan 8.270 nan 0.000 0.558 101 N N -0.265 118.421 118.700 -0.023 0.000 2.272 101 N HA -0.047 4.693 4.740 -0.000 0.000 0.228 101 N C -0.638 174.866 175.510 -0.009 0.000 1.206 101 N CA 0.068 53.108 53.050 -0.016 0.000 0.855 101 N CB 0.809 39.288 38.487 -0.013 0.000 1.248 101 N HN 0.510 nan 8.380 nan 0.000 0.476 102 E N 2.560 122.755 120.200 -0.008 0.000 2.166 102 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 102 E C -0.742 175.859 176.600 0.002 0.000 1.095 102 E CA -0.058 56.341 56.400 -0.002 0.000 0.888 102 E CB 0.716 30.415 29.700 -0.002 0.000 1.041 102 E HN -0.165 nan 8.360 nan 0.000 0.414 103 V N 4.972 124.890 119.914 0.006 0.000 2.407 103 V HA 0.224 4.344 4.120 -0.000 0.000 0.278 103 V C 0.650 176.753 176.094 0.016 0.000 1.037 103 V CA -0.485 61.822 62.300 0.011 0.000 0.900 103 V CB 1.180 33.006 31.823 0.006 0.000 0.983 103 V HN 0.798 nan 8.190 nan 0.000 0.459 104 T N 1.416 115.984 114.554 0.023 0.000 2.938 104 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 104 T C 1.365 176.086 174.700 0.034 0.000 1.028 104 T CA 0.066 62.184 62.100 0.030 0.000 1.005 104 T CB 1.726 70.616 68.868 0.038 0.000 1.157 104 T HN 0.660 nan 8.240 nan 0.000 0.550 105 G N -0.015 108.808 108.800 0.038 0.000 2.442 105 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 105 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 105 G C 1.669 176.598 174.900 0.048 0.000 1.141 105 G CA 0.841 45.963 45.100 0.037 0.000 0.763 105 G HN 1.108 nan 8.290 nan 0.000 0.554 106 A N 1.357 124.218 122.820 0.069 0.000 1.930 106 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 106 A C 2.173 179.816 177.584 0.098 0.000 1.175 106 A CA 1.807 53.902 52.037 0.096 0.000 0.627 106 A CB -0.536 18.547 19.000 0.137 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 N N -0.164 118.584 118.700 0.079 0.000 2.166 107 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 107 N C 1.423 176.985 175.510 0.086 0.000 1.019 107 N CA 1.315 54.420 53.050 0.091 0.000 0.856 107 N CB -0.236 38.294 38.487 0.071 0.000 0.993 107 N HN 0.252 nan 8.380 nan 0.000 0.426 108 V N 1.039 120.978 119.914 0.042 0.000 2.343 108 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 108 V C 2.166 178.270 176.094 0.018 0.000 1.051 108 V CA 1.103 63.402 62.300 -0.001 0.000 1.036 108 V CB -0.535 31.266 31.823 -0.037 0.000 0.654 108 V HN 0.289 nan 8.190 nan 0.000 0.451 109 L N 0.105 121.358 121.223 0.050 0.000 2.012 109 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 109 L C 2.377 179.367 176.870 0.200 0.000 1.073 109 L CA 1.880 56.760 54.840 0.067 0.000 0.748 109 L CB -0.599 41.515 42.059 0.092 0.000 0.891 109 L HN 0.122 nan 8.230 nan 0.000 0.431 110 V N 0.205 120.273 119.914 0.257 0.000 2.332 110 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 110 V C 2.797 179.123 176.094 0.387 0.000 1.055 110 V CA 1.781 64.298 62.300 0.362 0.000 1.038 110 V CB -1.364 30.603 31.823 0.240 0.000 0.651 110 V HN 0.642 nan 8.190 nan 0.000 0.450 111 A N -0.524 122.431 122.820 0.224 0.000 2.015 111 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 111 A C 2.151 179.776 177.584 0.068 0.000 1.163 111 A CA 1.505 53.615 52.037 0.122 0.000 0.646 111 A CB -0.557 18.422 19.000 -0.035 0.000 0.806 111 A HN 0.533 nan 8.150 nan 0.000 0.448 112 I N -1.485 119.086 120.570 0.002 0.000 2.335 112 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 112 I C 1.929 177.962 176.117 -0.140 0.000 1.129 112 I CA 1.278 62.501 61.300 -0.130 0.000 1.402 112 I CB -0.392 37.454 38.000 -0.258 0.000 1.069 112 I HN 0.332 nan 8.210 nan 0.000 0.424 113 F N 0.522 120.486 119.950 0.022 0.000 2.333 113 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 113 F C 2.607 178.426 175.800 0.032 0.000 1.083 113 F CA 1.084 59.101 58.000 0.028 0.000 1.395 113 F CB -0.584 38.438 39.000 0.035 0.000 1.056 113 F HN -0.046 nan 8.300 nan 0.000 0.529 114 S N -1.285 114.525 115.700 0.185 0.000 2.522 114 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 114 S C 0.746 175.379 174.600 0.055 0.000 0.986 114 S CA 0.437 58.708 58.200 0.118 0.000 0.929 114 S CB -0.202 63.060 63.200 0.104 0.000 0.769 114 S HN 0.145 nan 8.310 nan 0.000 0.529 115 E N 1.933 122.147 120.200 0.024 0.000 1.892 115 E HA 0.158 4.508 4.350 -0.000 0.000 0.271 115 E C 0.475 177.082 176.600 0.012 0.000 1.146 115 E CA -0.048 56.354 56.400 0.003 0.000 1.096 115 E CB 0.266 29.955 29.700 -0.018 0.000 1.155 115 E HN 0.480 nan 8.360 nan 0.000 0.458 116 Q N 0.643 120.461 119.800 0.030 0.000 2.297 116 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 116 Q C 0.770 176.787 176.000 0.029 0.000 0.981 116 Q CA 1.077 56.905 55.803 0.040 0.000 0.876 116 Q CB 0.245 29.011 28.738 0.047 0.000 0.921 116 Q HN 0.395 nan 8.270 nan 0.000 0.446 117 E N 0.300 120.508 120.200 0.013 0.000 2.451 117 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 117 E C -0.546 176.053 176.600 -0.002 0.000 1.027 117 E CA -0.248 56.155 56.400 0.004 0.000 0.914 117 E CB 0.625 30.325 29.700 0.001 0.000 1.054 117 E HN 0.163 nan 8.360 nan 0.000 0.461 118 S N -0.359 115.337 115.700 -0.007 0.000 2.585 118 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 118 S C 0.897 175.455 174.600 -0.068 0.000 1.241 118 S CA -0.706 57.479 58.200 -0.026 0.000 1.041 118 S CB 2.207 65.389 63.200 -0.030 0.000 0.987 118 S HN -0.024 nan 8.310 nan 0.000 0.512 119 Q N 2.469 122.158 119.800 -0.185 0.000 2.170 119 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 119 Q C 2.102 177.977 176.000 -0.210 0.000 0.976 119 Q CA 2.083 57.676 55.803 -0.349 0.000 0.858 119 Q CB -0.906 27.088 28.738 -1.239 0.000 0.907 119 Q HN 0.979 nan 8.270 nan 0.000 0.433 120 A N 0.180 122.882 122.820 -0.197 0.000 1.877 120 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 120 A C 2.285 179.753 177.584 -0.193 0.000 1.186 120 A CA 1.914 53.848 52.037 -0.172 0.000 0.620 120 A CB -1.211 17.707 19.000 -0.137 0.000 0.822 120 A HN 0.508 nan 8.150 nan 0.000 0.443 121 A N -1.444 121.273 122.820 -0.172 0.000 1.902 121 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 121 A C 2.145 179.680 177.584 -0.082 0.000 1.181 121 A CA 1.722 53.635 52.037 -0.205 0.000 0.623 121 A CB -0.836 18.099 19.000 -0.107 0.000 0.818 121 A HN 0.809 nan 8.150 nan 0.000 0.443 122 Y N 0.622 120.853 120.300 -0.114 0.000 2.145 122 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 122 Y C 1.887 177.760 175.900 -0.045 0.000 1.145 122 Y CA 1.899 59.957 58.100 -0.069 0.000 1.148 122 Y CB -0.427 37.978 38.460 -0.091 0.000 0.981 122 Y HN 0.202 nan 8.280 nan 0.000 0.507 123 L N -0.474 120.567 121.223 -0.303 0.000 2.083 123 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 123 L C 2.512 179.324 176.870 -0.097 0.000 1.083 123 L CA 1.168 55.852 54.840 -0.260 0.000 0.752 123 L CB -0.612 41.389 42.059 -0.095 0.000 0.899 123 L HN 0.310 nan 8.230 nan 0.000 0.433 124 L N -0.637 120.506 121.223 -0.133 0.000 2.017 124 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 124 L C 2.805 179.706 176.870 0.053 0.000 1.073 124 L CA 1.344 56.149 54.840 -0.059 0.000 0.745 124 L CB -0.398 41.527 42.059 -0.223 0.000 0.894 124 L HN 0.169 nan 8.230 nan 0.000 0.432 125 R N -0.011 120.500 120.500 0.018 0.000 2.115 125 R HA -0.189 4.151 4.340 -0.000 0.000 0.230 125 R C 2.261 178.521 176.300 -0.067 0.000 1.111 125 R CA 1.219 57.346 56.100 0.045 0.000 0.976 125 R CB -0.210 30.125 30.300 0.059 0.000 0.870 125 R HN 0.256 nan 8.270 nan 0.000 0.445 126 K N 0.246 120.509 120.400 -0.229 0.000 2.148 126 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 126 K C 0.901 177.361 176.600 -0.233 0.000 1.050 126 K CA 1.267 57.367 56.287 -0.311 0.000 0.942 126 K CB 0.102 32.261 32.500 -0.570 0.000 0.724 126 K HN 0.316 nan 8.250 nan 0.000 0.446 127 H N 1.420 120.413 119.070 -0.128 0.000 2.610 127 H HA 0.065 4.621 4.556 -0.000 0.000 0.302 127 H C -0.562 174.744 175.328 -0.037 0.000 1.063 127 H CA 0.501 56.505 56.048 -0.074 0.000 1.159 127 H CB 0.024 29.745 29.762 -0.068 0.000 1.427 127 H HN 0.380 nan 8.280 nan 0.000 0.553 128 E N -0.354 119.866 120.200 0.034 0.000 2.440 128 E HA -0.159 4.191 4.350 -0.000 0.000 0.246 128 E C -0.612 176.022 176.600 0.057 0.000 1.165 128 E CA 0.113 56.531 56.400 0.031 0.000 0.726 128 E CB -1.742 27.963 29.700 0.009 0.000 1.271 128 E HN 0.100 nan 8.360 nan 0.000 0.397 129 V N 1.166 121.145 119.914 0.108 0.000 2.459 129 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 129 V C 0.525 176.702 176.094 0.139 0.000 1.029 129 V CA -0.071 62.305 62.300 0.128 0.000 0.874 129 V CB 1.885 33.831 31.823 0.205 0.000 0.985 129 V HN 0.369 nan 8.190 nan 0.000 0.438 130 S N 4.566 120.209 115.700 -0.096 0.000 2.664 130 S HA 0.530 5.000 4.470 -0.000 0.000 0.304 130 S C 0.867 174.901 174.600 -0.943 0.000 1.099 130 S CA -0.714 57.253 58.200 -0.388 0.000 1.003 130 S CB 2.052 65.126 63.200 -0.210 0.000 1.092 130 S HN 0.676 nan 8.310 nan 0.000 0.525 131 R N -0.419 119.249 120.500 -1.387 0.000 2.094 131 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 131 R C 1.983 178.007 176.300 -0.459 0.000 1.137 131 R CA 1.765 57.183 56.100 -1.137 0.000 0.943 131 R CB -0.752 29.210 30.300 -0.562 0.000 0.850 131 R HN 0.702 nan 8.270 nan 0.000 0.433 132 L N 1.544 122.584 121.223 -0.305 0.000 2.127 132 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 132 L C 1.415 178.225 176.870 -0.099 0.000 1.089 132 L CA 1.872 56.621 54.840 -0.152 0.000 0.757 132 L CB -0.473 41.523 42.059 -0.105 0.000 0.899 132 L HN 0.195 nan 8.230 nan 0.000 0.434 133 D N -1.018 119.308 120.400 -0.124 0.000 2.117 133 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 133 D C 2.302 178.612 176.300 0.018 0.000 0.987 133 D CA 1.663 55.640 54.000 -0.037 0.000 0.829 133 D CB -0.202 40.573 40.800 -0.041 0.000 0.961 133 D HN 0.272 nan 8.370 nan 0.000 0.460 134 V N 0.745 120.643 119.914 -0.026 0.000 2.358 134 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 134 V C 2.683 178.834 176.094 0.095 0.000 1.047 134 V CA 0.922 63.265 62.300 0.073 0.000 1.035 134 V CB -0.478 31.403 31.823 0.096 0.000 0.658 134 V HN 0.043 nan 8.190 nan 0.000 0.452 135 V N 0.652 120.571 119.914 0.009 0.000 2.407 135 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 135 V C 2.364 178.442 176.094 -0.028 0.000 1.055 135 V CA 2.009 64.299 62.300 -0.017 0.000 1.049 135 V CB -0.855 30.934 31.823 -0.057 0.000 0.662 135 V HN 0.557 nan 8.190 nan 0.000 0.455 136 N N -0.361 118.353 118.700 0.025 0.000 2.166 136 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 136 N C 1.689 177.237 175.510 0.062 0.000 1.019 136 N CA 1.491 54.586 53.050 0.075 0.000 0.856 136 N CB -0.356 38.210 38.487 0.131 0.000 0.993 136 N HN 0.549 nan 8.380 nan 0.000 0.426 137 F N 1.613 121.554 119.950 -0.016 0.000 2.146 137 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 137 F C 2.105 177.880 175.800 -0.041 0.000 1.096 137 F CA 0.831 58.826 58.000 -0.009 0.000 1.275 137 F CB -0.219 38.782 39.000 0.001 0.000 1.008 137 F HN -0.085 nan 8.300 nan 0.000 0.480 138 I N -0.711 119.814 120.570 -0.074 0.000 2.315 138 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 138 I C 2.290 178.235 176.117 -0.287 0.000 1.117 138 I CA 1.380 62.580 61.300 -0.167 0.000 1.404 138 I CB -0.569 37.414 38.000 -0.028 0.000 1.071 138 I HN 0.076 nan 8.210 nan 0.000 0.419 139 S N -0.809 114.678 115.700 -0.355 0.000 2.395 139 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 139 S C 1.449 175.627 174.600 -0.704 0.000 1.027 139 S CA 0.859 58.706 58.200 -0.589 0.000 0.965 139 S CB -0.059 62.597 63.200 -0.907 0.000 0.812 139 S HN 0.465 nan 8.310 nan 0.000 0.482 140 H N -0.243 118.742 119.070 -0.142 0.000 3.233 140 H HA 0.373 4.929 4.556 -0.000 0.000 0.263 140 H C 1.441 176.663 175.328 -0.177 0.000 1.168 140 H CA 0.339 56.310 56.048 -0.128 0.000 1.159 140 H CB -0.013 29.708 29.762 -0.069 0.000 1.593 140 H HN 0.418 nan 8.280 nan 0.000 0.580 141 G N 1.610 110.230 108.800 -0.300 0.000 2.564 141 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 141 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 141 G C -0.185 174.698 174.900 -0.028 0.000 1.242 141 G CA 0.803 45.663 45.100 -0.400 0.000 0.951 141 G HN 0.618 nan 8.290 nan 0.000 0.564 142 T N 0.000 114.598 114.554 0.073 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.183 62.100 0.138 0.000 1.349 142 T CB 0.000 68.944 68.868 0.127 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658