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 3ota_1_P DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.012 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 V N 3.580 123.504 119.914 0.017 0.000 3.263 3 V HA 0.435 4.555 4.120 0.000 0.000 0.248 3 V C 0.800 176.900 176.094 0.011 0.000 1.145 3 V CA 1.247 63.555 62.300 0.012 0.000 1.107 3 V CB 0.983 32.814 31.823 0.013 0.000 0.797 3 V HN 0.863 nan 8.190 nan 0.000 0.467 4 G N -0.165 108.643 108.800 0.014 0.000 2.703 4 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 4 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 4 G C -2.324 172.581 174.900 0.008 0.000 1.451 4 G CA -0.401 44.705 45.100 0.009 0.000 0.869 4 G HN 0.030 nan 8.290 nan 0.000 0.516 5 L N 0.896 122.119 121.223 -0.001 0.000 2.436 5 L HA 0.939 5.279 4.340 0.000 0.000 0.268 5 L C -0.078 176.782 176.870 -0.017 0.000 0.974 5 L CA -0.173 54.664 54.840 -0.005 0.000 0.826 5 L CB 2.188 44.243 42.059 -0.006 0.000 1.291 5 L HN 1.088 nan 8.230 nan 0.000 0.406 6 G N 1.233 110.018 108.800 -0.025 0.000 2.667 6 G HA2 0.635 4.595 3.960 0.000 0.000 0.298 6 G HA3 0.635 4.595 3.960 0.000 0.000 0.298 6 G C -1.590 173.286 174.900 -0.041 0.000 1.377 6 G CA -0.411 44.664 45.100 -0.042 0.000 0.964 6 G HN 0.670 nan 8.290 nan 0.000 0.493 7 T N -0.392 114.138 114.554 -0.039 0.000 2.900 7 T HA 0.637 4.987 4.350 0.000 0.000 0.303 7 T C -2.056 172.628 174.700 -0.027 0.000 1.142 7 T CA -0.464 61.618 62.100 -0.030 0.000 1.007 7 T CB 2.298 71.154 68.868 -0.019 0.000 1.156 7 T HN 0.635 nan 8.240 nan 0.000 0.490 8 D N 1.616 122.008 120.400 -0.013 0.000 2.837 8 D HA 0.551 5.191 4.640 0.000 0.000 0.220 8 D C -1.522 174.805 176.300 0.045 0.000 1.236 8 D CA -0.459 53.547 54.000 0.010 0.000 0.838 8 D CB 1.659 42.453 40.800 -0.009 0.000 1.647 8 D HN 0.585 nan 8.370 nan 0.000 0.486 9 I N 1.994 122.607 120.570 0.072 0.000 2.509 9 I HA 0.829 4.999 4.170 0.000 0.000 0.293 9 I C -1.490 174.739 176.117 0.186 0.000 1.020 9 I CA -0.622 60.740 61.300 0.105 0.000 1.088 9 I CB 1.451 39.471 38.000 0.034 0.000 1.267 9 I HN 0.534 nan 8.210 nan 0.000 0.430 10 A N 6.083 129.051 122.820 0.246 0.000 2.374 10 A HA 0.434 4.754 4.320 0.000 0.000 0.305 10 A C -0.867 176.882 177.584 0.275 0.000 1.053 10 A CA -0.590 51.606 52.037 0.266 0.000 0.726 10 A CB 1.270 20.447 19.000 0.295 0.000 1.229 10 A HN 0.774 nan 8.150 nan 0.000 0.431 11 E N 2.800 123.126 120.200 0.210 0.000 2.129 11 E HA 0.274 4.624 4.350 0.000 0.000 0.283 11 E C 0.335 176.926 176.600 -0.016 0.000 1.080 11 E CA -0.329 56.113 56.400 0.069 0.000 0.867 11 E CB 0.321 30.058 29.700 0.063 0.000 1.056 11 E HN 0.628 nan 8.360 nan 0.000 0.404 12 I N 4.127 124.663 120.570 -0.056 0.000 2.264 12 I HA -0.288 3.882 4.170 0.000 0.000 0.248 12 I C 1.970 178.074 176.117 -0.021 0.000 1.111 12 I CA 1.170 62.460 61.300 -0.017 0.000 1.382 12 I CB -0.158 37.829 38.000 -0.022 0.000 1.060 12 I HN 0.660 nan 8.210 nan 0.000 0.418 13 E N 0.568 120.743 120.200 -0.041 0.000 2.160 13 E HA -0.225 4.125 4.350 0.000 0.000 0.195 13 E C 2.318 178.894 176.600 -0.041 0.000 0.991 13 E CA 0.942 57.325 56.400 -0.028 0.000 0.810 13 E CB -0.061 29.624 29.700 -0.025 0.000 0.742 13 E HN 0.487 nan 8.360 nan 0.000 0.466 14 R N 0.209 120.676 120.500 -0.055 0.000 2.092 14 R HA -0.077 4.263 4.340 0.000 0.000 0.231 14 R C 2.414 178.643 176.300 -0.118 0.000 1.119 14 R CA 0.915 56.964 56.100 -0.085 0.000 0.970 14 R CB -0.168 30.083 30.300 -0.081 0.000 0.864 14 R HN 0.045 nan 8.270 nan 0.000 0.440 15 V N 1.333 121.203 119.914 -0.074 0.000 2.358 15 V HA -0.205 3.915 4.120 0.000 0.000 0.246 15 V C 1.954 178.071 176.094 0.038 0.000 1.047 15 V CA 1.749 64.044 62.300 -0.007 0.000 1.035 15 V CB -0.422 31.433 31.823 0.053 0.000 0.658 15 V HN 0.328 nan 8.190 nan 0.000 0.452 16 E N 0.173 120.389 120.200 0.027 0.000 2.077 16 E HA -0.238 4.112 4.350 0.000 0.000 0.193 16 E C 2.294 178.895 176.600 0.000 0.000 0.989 16 E CA 1.279 57.701 56.400 0.037 0.000 0.800 16 E CB -0.171 29.544 29.700 0.025 0.000 0.746 16 E HN 0.562 nan 8.360 nan 0.000 0.452 17 K N 0.383 120.757 120.400 -0.043 0.000 2.097 17 K HA -0.082 4.238 4.320 0.000 0.000 0.205 17 K C 2.155 178.687 176.600 -0.112 0.000 1.050 17 K CA 0.991 57.238 56.287 -0.066 0.000 0.938 17 K CB -0.073 32.383 32.500 -0.074 0.000 0.718 17 K HN 0.050 nan 8.250 nan 0.000 0.442 18 A N 1.238 123.934 122.820 -0.207 0.000 1.930 18 A HA -0.093 4.227 4.320 0.000 0.000 0.217 18 A C 2.062 179.523 177.584 -0.204 0.000 1.175 18 A CA 1.086 52.887 52.037 -0.393 0.000 0.627 18 A CB -0.475 17.943 19.000 -0.970 0.000 0.815 18 A HN 0.146 nan 8.150 nan 0.000 0.443 19 L N -0.893 120.334 121.223 0.006 0.000 2.093 19 L HA -0.149 4.191 4.340 0.000 0.000 0.208 19 L C 3.027 179.948 176.870 0.085 0.000 1.085 19 L CA 0.926 55.863 54.840 0.161 0.000 0.755 19 L CB -0.421 41.785 42.059 0.244 0.000 0.904 19 L HN 0.432 nan 8.230 nan 0.000 0.435 20 A N -0.137 122.703 122.820 0.032 0.000 2.015 20 A HA -0.157 4.163 4.320 0.000 0.000 0.219 20 A C 2.373 179.960 177.584 0.005 0.000 1.163 20 A CA 1.248 53.296 52.037 0.018 0.000 0.646 20 A CB -0.304 18.697 19.000 0.001 0.000 0.806 20 A HN 0.332 nan 8.150 nan 0.000 0.448 21 R N -1.213 119.275 120.500 -0.019 0.000 2.075 21 R HA 0.098 4.439 4.340 0.000 0.000 0.220 21 R C 1.487 177.784 176.300 -0.004 0.000 1.118 21 R CA 1.455 57.539 56.100 -0.026 0.000 0.986 21 R CB -0.097 30.166 30.300 -0.061 0.000 0.884 21 R HN 0.422 nan 8.270 nan 0.000 0.439 22 S N -0.720 114.983 115.700 0.005 0.000 2.578 22 S HA 0.215 4.685 4.470 0.000 0.000 0.228 22 S C 0.820 175.488 174.600 0.114 0.000 1.022 22 S CA 0.211 58.440 58.200 0.047 0.000 0.967 22 S CB 1.301 64.520 63.200 0.031 0.000 0.914 22 S HN 0.615 nan 8.310 nan 0.000 0.515 23 G N 2.842 111.725 108.800 0.138 0.000 2.698 23 G HA2 -0.471 3.489 3.960 0.000 0.000 0.337 23 G HA3 -0.471 3.489 3.960 0.000 0.000 0.337 23 G C 0.809 175.834 174.900 0.208 0.000 1.286 23 G CA 1.212 46.420 45.100 0.180 0.000 1.000 23 G HN 0.469 nan 8.290 nan 0.000 0.547 24 E N 0.611 120.918 120.200 0.178 0.000 2.160 24 E HA -0.116 4.234 4.350 0.000 0.000 0.195 24 E C 2.365 179.033 176.600 0.112 0.000 0.991 24 E CA 1.875 58.376 56.400 0.167 0.000 0.810 24 E CB -0.272 29.527 29.700 0.165 0.000 0.742 24 E HN 0.457 nan 8.360 nan 0.000 0.466 25 N N -0.271 118.501 118.700 0.120 0.000 2.104 25 N HA -0.173 4.567 4.740 0.000 0.000 0.190 25 N C 1.520 177.113 175.510 0.139 0.000 1.024 25 N CA 1.192 54.309 53.050 0.111 0.000 0.853 25 N CB -0.497 38.052 38.487 0.104 0.000 1.008 25 N HN 0.245 nan 8.380 nan 0.000 0.424 26 F N 1.717 121.665 119.950 -0.003 0.000 2.084 26 F HA 0.028 4.555 4.527 0.000 0.000 0.296 26 F C 2.233 177.982 175.800 -0.085 0.000 1.111 26 F CA 1.179 59.156 58.000 -0.038 0.000 1.224 26 F CB -0.794 38.181 39.000 -0.042 0.000 0.991 26 F HN 0.021 nan 8.300 nan 0.000 0.471 27 A N 0.610 123.278 122.820 -0.253 0.000 1.892 27 A HA -0.264 4.056 4.320 0.000 0.000 0.218 27 A C 2.433 179.775 177.584 -0.403 0.000 1.188 27 A CA 1.986 53.694 52.037 -0.548 0.000 0.631 27 A CB -0.972 17.657 19.000 -0.619 0.000 0.822 27 A HN 0.475 nan 8.150 nan 0.000 0.447 28 R N -0.659 119.738 120.500 -0.172 0.000 2.189 28 R HA -0.043 4.297 4.340 0.000 0.000 0.223 28 R C 2.268 178.619 176.300 0.084 0.000 1.092 28 R CA 1.017 57.091 56.100 -0.043 0.000 0.989 28 R CB -0.166 30.153 30.300 0.032 0.000 0.876 28 R HN 0.535 nan 8.270 nan 0.000 0.457 29 R N -0.178 120.310 120.500 -0.020 0.000 2.090 29 R HA -0.033 4.307 4.340 0.000 0.000 0.228 29 R C 1.848 178.132 176.300 -0.026 0.000 1.110 29 R CA 0.938 57.029 56.100 -0.016 0.000 0.973 29 R CB 0.031 30.316 30.300 -0.025 0.000 0.869 29 R HN 0.227 nan 8.270 nan 0.000 0.440 30 I N 0.581 121.016 120.570 -0.226 0.000 2.585 30 I HA 0.035 4.205 4.170 0.000 0.000 0.254 30 I C 1.019 177.127 176.117 -0.015 0.000 1.129 30 I CA 0.715 61.814 61.300 -0.336 0.000 1.455 30 I CB -0.373 37.263 38.000 -0.606 0.000 1.111 30 I HN 0.014 nan 8.210 nan 0.000 0.433 31 L N 1.174 122.360 121.223 -0.062 0.000 2.322 31 L HA 0.304 4.644 4.340 0.000 0.000 0.279 31 L C 0.764 177.531 176.870 -0.171 0.000 1.036 31 L CA -0.519 54.273 54.840 -0.080 0.000 0.807 31 L CB 1.546 43.487 42.059 -0.196 0.000 1.226 31 L HN 0.141 nan 8.230 nan 0.000 0.433 32 T N -3.131 111.314 114.554 -0.182 0.000 2.754 32 T HA 0.091 4.441 4.350 0.000 0.000 0.286 32 T C 0.703 175.283 174.700 -0.200 0.000 0.997 32 T CA -0.694 61.216 62.100 -0.316 0.000 0.982 32 T CB 1.002 69.767 68.868 -0.172 0.000 1.027 32 T HN 0.500 nan 8.240 nan 0.000 0.529 33 D N 0.634 120.928 120.400 -0.176 0.000 2.123 33 D HA -0.135 4.505 4.640 0.000 0.000 0.196 33 D C 2.449 178.715 176.300 -0.055 0.000 0.992 33 D CA 1.952 55.894 54.000 -0.097 0.000 0.833 33 D CB -0.636 40.124 40.800 -0.066 0.000 0.954 33 D HN 0.728 nan 8.370 nan 0.000 0.455 34 S N 0.363 116.040 115.700 -0.038 0.000 2.402 34 S HA -0.131 4.339 4.470 0.000 0.000 0.229 34 S C 1.782 176.397 174.600 0.024 0.000 1.021 34 S CA 0.828 59.027 58.200 -0.001 0.000 0.974 34 S CB -0.273 62.931 63.200 0.007 0.000 0.800 34 S HN 0.287 nan 8.310 nan 0.000 0.484 35 E N 0.628 120.841 120.200 0.023 0.000 2.158 35 E HA 0.054 4.404 4.350 0.000 0.000 0.191 35 E C 1.900 178.526 176.600 0.044 0.000 0.982 35 E CA 0.731 57.190 56.400 0.098 0.000 0.823 35 E CB -0.260 29.505 29.700 0.109 0.000 0.766 35 E HN 0.400 nan 8.360 nan 0.000 0.468 36 L N 1.492 122.666 121.223 -0.082 0.000 2.275 36 L HA -0.140 4.200 4.340 0.000 0.000 0.215 36 L C 1.937 178.625 176.870 -0.303 0.000 1.119 36 L CA 1.477 56.174 54.840 -0.239 0.000 0.790 36 L CB -0.039 41.861 42.059 -0.264 0.000 0.919 36 L HN -0.021 nan 8.230 nan 0.000 0.443 37 E N -0.498 119.643 120.200 -0.097 0.000 2.072 37 E HA -0.214 4.136 4.350 0.000 0.000 0.191 37 E C 2.099 178.684 176.600 -0.025 0.000 0.985 37 E CA 1.241 57.635 56.400 -0.011 0.000 0.801 37 E CB -0.133 29.585 29.700 0.031 0.000 0.750 37 E HN 0.672 nan 8.360 nan 0.000 0.452 38 Q N -0.250 119.542 119.800 -0.013 0.000 2.119 38 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 38 Q C 2.050 177.845 176.000 -0.342 0.000 0.972 38 Q CA 1.069 56.857 55.803 -0.026 0.000 0.847 38 Q CB -0.286 28.575 28.738 0.205 0.000 0.903 38 Q HN 0.201 nan 8.270 nan 0.000 0.433 39 F N 0.996 120.509 119.950 -0.729 0.000 2.095 39 F HA -0.252 4.275 4.527 0.000 0.000 0.298 39 F C 1.839 177.330 175.800 -0.515 0.000 1.104 39 F CA 1.932 59.265 58.000 -1.112 0.000 1.232 39 F CB -0.296 38.264 39.000 -0.733 0.000 0.987 39 F HN 0.123 nan 8.300 nan 0.000 0.475 40 H N -0.831 118.067 119.070 -0.287 0.000 2.421 40 H HA -0.033 4.523 4.556 0.000 0.000 0.298 40 H C 2.201 177.354 175.328 -0.292 0.000 1.087 40 H CA 0.566 56.439 56.048 -0.292 0.000 1.330 40 H CB -0.139 29.574 29.762 -0.082 0.000 1.388 40 H HN 0.391 nan 8.280 nan 0.000 0.526 41 A N 0.479 123.224 122.820 -0.125 0.000 2.123 41 A HA -0.005 4.315 4.320 0.000 0.000 0.214 41 A C 1.379 178.869 177.584 -0.156 0.000 1.152 41 A CA 0.136 52.109 52.037 -0.107 0.000 0.728 41 A CB 0.027 18.992 19.000 -0.058 0.000 0.814 41 A HN 0.245 nan 8.150 nan 0.000 0.464 42 S N -0.865 114.670 115.700 -0.276 0.000 2.576 42 S HA 0.274 4.744 4.470 0.000 0.000 0.276 42 S C 0.654 175.134 174.600 -0.201 0.000 1.339 42 S CA -0.134 57.927 58.200 -0.232 0.000 1.039 42 S CB 0.996 63.994 63.200 -0.336 0.000 0.902 42 S HN 0.320 nan 8.310 nan 0.000 0.516 43 K N 1.359 121.692 120.400 -0.111 0.000 2.373 43 K HA 0.199 4.519 4.320 0.000 0.000 0.202 43 K C 0.223 176.784 176.600 -0.065 0.000 1.025 43 K CA 0.059 56.292 56.287 -0.090 0.000 1.115 43 K CB 0.231 32.697 32.500 -0.057 0.000 0.858 43 K HN 0.755 nan 8.250 nan 0.000 0.525 44 Q N -0.573 119.198 119.800 -0.048 0.000 2.928 44 Q HA 0.189 4.529 4.340 0.000 0.000 0.353 44 Q C -0.085 175.933 176.000 0.031 0.000 0.870 44 Q CA -0.308 55.494 55.803 -0.001 0.000 0.963 44 Q CB 0.863 29.619 28.738 0.030 0.000 1.419 44 Q HN 0.034 nan 8.270 nan 0.000 0.396 45 Q N 0.830 120.591 119.800 -0.066 0.000 2.124 45 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 45 Q C 1.895 178.048 176.000 0.255 0.000 0.977 45 Q CA 1.891 57.637 55.803 -0.095 0.000 0.850 45 Q CB 0.001 28.423 28.738 -0.527 0.000 0.901 45 Q HN 0.786 nan 8.270 nan 0.000 0.429 46 G N 1.117 110.026 108.800 0.181 0.000 2.440 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 46 G C 1.357 176.374 174.900 0.196 0.000 1.154 46 G CA 0.654 45.874 45.100 0.200 0.000 0.767 46 G HN 0.218 nan 8.290 nan 0.000 0.552 47 R N -0.803 119.793 120.500 0.160 0.000 2.075 47 R HA 0.039 4.379 4.340 0.000 0.000 0.232 47 R C 2.328 178.746 176.300 0.196 0.000 1.126 47 R CA 1.072 57.255 56.100 0.137 0.000 0.963 47 R CB -0.614 29.740 30.300 0.089 0.000 0.858 47 R HN 0.427 nan 8.270 nan 0.000 0.435 48 F N 1.560 121.575 119.950 0.108 0.000 2.069 48 F HA -0.264 4.263 4.527 0.000 0.000 0.298 48 F C 2.101 178.004 175.800 0.171 0.000 1.113 48 F CA 1.373 59.460 58.000 0.145 0.000 1.214 48 F CB -0.190 38.917 39.000 0.178 0.000 0.978 48 F HN -0.052 nan 8.300 nan 0.000 0.474 49 L N 0.705 122.265 121.223 0.561 0.000 2.093 49 L HA -0.031 4.309 4.340 0.000 0.000 0.208 49 L C 2.474 179.444 176.870 0.166 0.000 1.085 49 L CA 1.920 56.953 54.840 0.322 0.000 0.755 49 L CB -1.372 40.830 42.059 0.238 0.000 0.904 49 L HN 0.202 nan 8.230 nan 0.000 0.435 50 A N -0.668 122.250 122.820 0.163 0.000 1.908 50 A HA -0.254 4.066 4.320 0.000 0.000 0.218 50 A C 2.350 180.024 177.584 0.149 0.000 1.181 50 A CA 2.022 54.145 52.037 0.144 0.000 0.627 50 A CB -0.493 18.573 19.000 0.111 0.000 0.818 50 A HN 0.492 nan 8.150 nan 0.000 0.445 51 K N -0.954 119.491 120.400 0.075 0.000 2.026 51 K HA -0.112 4.208 4.320 0.000 0.000 0.208 51 K C 2.300 178.900 176.600 -0.001 0.000 1.048 51 K CA 1.213 57.513 56.287 0.022 0.000 0.929 51 K CB -0.168 32.306 32.500 -0.043 0.000 0.713 51 K HN 0.224 nan 8.250 nan 0.000 0.439 52 R N 0.278 120.755 120.500 -0.040 0.000 2.081 52 R HA -0.113 4.228 4.340 0.000 0.000 0.235 52 R C 2.147 178.463 176.300 0.028 0.000 1.131 52 R CA 1.166 57.244 56.100 -0.037 0.000 0.960 52 R CB -0.858 29.415 30.300 -0.045 0.000 0.856 52 R HN 0.242 nan 8.270 nan 0.000 0.436 53 F N 1.449 121.356 119.950 -0.072 0.000 2.102 53 F HA -0.186 4.341 4.527 0.000 0.000 0.298 53 F C 2.275 178.091 175.800 0.027 0.000 1.105 53 F CA 1.591 59.554 58.000 -0.061 0.000 1.239 53 F CB -0.320 38.641 39.000 -0.065 0.000 0.991 53 F HN 0.055 nan 8.300 nan 0.000 0.474 54 A N 0.231 123.142 122.820 0.153 0.000 1.898 54 A HA -0.043 4.277 4.320 0.000 0.000 0.216 54 A C 2.387 179.933 177.584 -0.063 0.000 1.181 54 A CA 1.685 53.756 52.037 0.056 0.000 0.620 54 A CB -1.550 17.518 19.000 0.113 0.000 0.819 54 A HN 0.494 nan 8.150 nan 0.000 0.442 55 A N -0.068 122.715 122.820 -0.062 0.000 1.902 55 A HA -0.169 4.151 4.320 0.000 0.000 0.217 55 A C 2.124 179.579 177.584 -0.214 0.000 1.181 55 A CA 1.822 53.794 52.037 -0.108 0.000 0.623 55 A CB -0.408 18.541 19.000 -0.084 0.000 0.818 55 A HN 0.550 nan 8.150 nan 0.000 0.443 56 K N -0.408 119.855 120.400 -0.229 0.000 2.103 56 K HA -0.084 4.236 4.320 0.000 0.000 0.204 56 K C 1.946 178.215 176.600 -0.552 0.000 1.052 56 K CA 1.240 57.267 56.287 -0.433 0.000 0.945 56 K CB -0.150 32.309 32.500 -0.068 0.000 0.722 56 K HN 0.563 nan 8.250 nan 0.000 0.443 57 E N 0.916 120.896 120.200 -0.365 0.000 2.051 57 E HA -0.184 4.166 4.350 0.000 0.000 0.192 57 E C 2.163 178.592 176.600 -0.284 0.000 0.991 57 E CA 1.113 57.306 56.400 -0.346 0.000 0.799 57 E CB -0.137 29.375 29.700 -0.313 0.000 0.748 57 E HN 0.299 nan 8.360 nan 0.000 0.449 58 A N 1.729 124.414 122.820 -0.225 0.000 1.908 58 A HA -0.164 4.156 4.320 0.000 0.000 0.218 58 A C 2.430 179.889 177.584 -0.208 0.000 1.181 58 A CA 1.956 53.894 52.037 -0.166 0.000 0.627 58 A CB -0.614 18.319 19.000 -0.112 0.000 0.818 58 A HN 0.296 nan 8.150 nan 0.000 0.445 59 A N 0.225 122.841 122.820 -0.339 0.000 1.902 59 A HA -0.087 4.233 4.320 0.000 0.000 0.217 59 A C 2.512 179.916 177.584 -0.301 0.000 1.181 59 A CA 2.336 54.161 52.037 -0.353 0.000 0.623 59 A CB -0.973 17.671 19.000 -0.594 0.000 0.818 59 A HN 1.060 nan 8.150 nan 0.000 0.443 60 S N -0.168 115.251 115.700 -0.468 0.000 2.423 60 S HA -0.135 4.335 4.470 0.000 0.000 0.231 60 S C 1.783 176.330 174.600 -0.090 0.000 1.014 60 S CA 1.418 59.513 58.200 -0.176 0.000 0.965 60 S CB -0.294 62.763 63.200 -0.240 0.000 0.785 60 S HN 0.611 nan 8.310 nan 0.000 0.495 61 K N 1.465 121.792 120.400 -0.121 0.000 2.103 61 K HA 0.230 4.550 4.320 0.000 0.000 0.204 61 K C 2.510 179.085 176.600 -0.042 0.000 1.052 61 K CA 0.929 57.174 56.287 -0.071 0.000 0.945 61 K CB -0.474 31.983 32.500 -0.071 0.000 0.722 61 K HN 0.465 nan 8.250 nan 0.000 0.443 62 A N 1.271 124.064 122.820 -0.044 0.000 2.024 62 A HA -0.117 4.203 4.320 0.000 0.000 0.220 62 A C 1.981 179.569 177.584 0.007 0.000 1.164 62 A CA 1.201 53.230 52.037 -0.015 0.000 0.643 62 A CB -0.498 18.495 19.000 -0.011 0.000 0.806 62 A HN 0.182 nan 8.150 nan 0.000 0.451 63 L N -1.908 119.328 121.223 0.021 0.000 2.313 63 L HA 0.115 4.455 4.340 0.000 0.000 0.214 63 L C 1.847 178.725 176.870 0.014 0.000 1.119 63 L CA 0.745 55.606 54.840 0.036 0.000 0.809 63 L CB -0.092 42.015 42.059 0.081 0.000 0.933 63 L HN 0.603 nan 8.230 nan 0.000 0.449 64 G N -0.562 108.239 108.800 0.002 0.000 2.175 64 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 64 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 64 G C 0.843 175.738 174.900 -0.009 0.000 0.982 64 G CA 0.669 45.765 45.100 -0.006 0.000 0.641 64 G HN 0.358 nan 8.290 nan 0.000 0.527 65 T N -2.233 112.316 114.554 -0.008 0.000 2.978 65 T HA 0.526 4.876 4.350 0.000 0.000 0.248 65 T C 2.153 176.835 174.700 -0.030 0.000 1.018 65 T CA 1.480 63.571 62.100 -0.015 0.000 1.026 65 T CB 0.741 69.604 68.868 -0.009 0.000 1.032 65 T HN 2.289 nan 8.240 nan 0.000 0.485 66 G N 2.219 110.993 108.800 -0.043 0.000 2.697 66 G HA2 -0.131 3.829 3.960 0.000 0.000 0.240 66 G HA3 -0.131 3.829 3.960 0.000 0.000 0.240 66 G C -0.420 174.418 174.900 -0.103 0.000 1.346 66 G CA -0.333 44.719 45.100 -0.080 0.000 0.887 66 G HN 0.504 nan 8.290 nan 0.000 0.569 67 I N 2.247 122.716 120.570 -0.169 0.000 2.260 67 I HA 0.584 4.754 4.170 0.000 0.000 0.297 67 I C 1.017 177.060 176.117 -0.124 0.000 1.143 67 I CA 0.986 62.150 61.300 -0.228 0.000 1.271 67 I CB -0.945 36.771 38.000 -0.473 0.000 1.461 67 I HN 1.518 nan 8.210 nan 0.000 0.530 68 A N 5.076 127.847 122.820 -0.083 0.000 2.490 68 A HA 0.504 4.824 4.320 0.000 0.000 0.292 68 A C -0.261 177.299 177.584 -0.041 0.000 1.047 68 A CA -0.485 51.522 52.037 -0.050 0.000 0.632 68 A CB 0.883 19.861 19.000 -0.036 0.000 1.323 68 A HN 0.368 nan 8.150 nan 0.000 0.448 69 Q N -1.060 118.722 119.800 -0.030 0.000 2.475 69 Q HA -0.232 4.108 4.340 0.000 0.000 0.280 69 Q C 1.136 177.115 176.000 -0.034 0.000 1.234 69 Q CA 2.342 58.129 55.803 -0.027 0.000 0.873 69 Q CB -2.127 26.597 28.738 -0.023 0.000 1.256 69 Q HN 2.839 nan 8.270 nan 0.000 0.475 70 G N -2.145 106.632 108.800 -0.038 0.000 2.179 70 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 70 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 70 G C 0.236 175.098 174.900 -0.063 0.000 0.977 70 G CA 0.164 45.237 45.100 -0.044 0.000 0.641 70 G HN 0.412 nan 8.290 nan 0.000 0.533 71 V N 2.500 122.373 119.914 -0.067 0.000 2.455 71 V HA 0.591 4.711 4.120 0.000 0.000 0.273 71 V C 0.997 177.033 176.094 -0.098 0.000 1.045 71 V CA 0.573 62.822 62.300 -0.086 0.000 0.976 71 V CB 0.965 32.765 31.823 -0.038 0.000 0.993 71 V HN 0.788 nan 8.190 nan 0.000 0.475 72 T N 1.176 115.664 114.554 -0.110 0.000 2.940 72 T HA 0.512 4.862 4.350 0.000 0.000 0.288 72 T C 0.721 175.415 174.700 -0.008 0.000 1.045 72 T CA -0.527 61.511 62.100 -0.102 0.000 1.018 72 T CB 1.121 69.940 68.868 -0.081 0.000 1.151 72 T HN 0.199 nan 8.240 nan 0.000 0.529 73 F N 0.079 120.086 119.950 0.095 0.000 2.250 73 F HA -0.058 4.469 4.527 0.000 0.000 0.301 73 F C 2.386 178.369 175.800 0.305 0.000 1.077 73 F CA 1.175 59.306 58.000 0.217 0.000 1.348 73 F CB -0.359 38.700 39.000 0.098 0.000 1.040 73 F HN 0.637 nan 8.300 nan 0.000 0.509 74 H N -0.629 118.559 119.070 0.198 0.000 2.559 74 H HA -0.065 4.491 4.556 0.000 0.000 0.273 74 H C 1.301 176.606 175.328 -0.038 0.000 1.000 74 H CA 0.726 56.820 56.048 0.077 0.000 1.195 74 H CB -0.655 29.129 29.762 0.038 0.000 1.368 74 H HN 0.203 nan 8.280 nan 0.000 0.592 75 D N -0.427 119.934 120.400 -0.065 0.000 2.363 75 D HA -0.011 4.629 4.640 0.000 0.000 0.220 75 D C -0.352 175.576 176.300 -0.619 0.000 0.994 75 D CA 0.401 54.145 54.000 -0.427 0.000 0.890 75 D CB -0.017 40.355 40.800 -0.713 0.000 0.906 75 D HN 0.199 nan 8.370 nan 0.000 0.530 76 F N -0.063 119.910 119.950 0.039 0.000 2.493 76 F HA 0.384 4.911 4.527 0.000 0.000 0.329 76 F C 0.366 176.176 175.800 0.017 0.000 1.126 76 F CA -0.779 57.230 58.000 0.016 0.000 0.937 76 F CB 1.988 40.998 39.000 0.016 0.000 1.146 76 F HN -0.482 nan 8.300 nan 0.000 0.442 77 T N 4.569 119.208 114.554 0.141 0.000 2.812 77 T HA 0.601 4.951 4.350 0.000 0.000 0.282 77 T C -0.598 174.128 174.700 0.043 0.000 0.990 77 T CA -0.411 61.733 62.100 0.074 0.000 0.960 77 T CB 1.173 70.055 68.868 0.025 0.000 0.948 77 T HN 0.172 nan 8.240 nan 0.000 0.438 78 I N 3.581 124.161 120.570 0.016 0.000 2.336 78 I HA 0.480 4.651 4.170 0.000 0.000 0.292 78 I C 0.712 176.774 176.117 -0.091 0.000 0.991 78 I CA 0.091 61.350 61.300 -0.069 0.000 1.227 78 I CB 1.451 39.389 38.000 -0.104 0.000 1.366 78 I HN 0.762 nan 8.210 nan 0.000 0.466 79 S N 4.190 119.788 115.700 -0.169 0.000 2.841 79 S HA 0.776 5.246 4.470 0.000 0.000 0.318 79 S C -0.866 173.499 174.600 -0.392 0.000 1.127 79 S CA -0.823 57.304 58.200 -0.122 0.000 0.883 79 S CB 1.576 64.765 63.200 -0.018 0.000 1.271 79 S HN 0.554 nan 8.310 nan 0.000 0.567 80 H N 0.016 119.096 119.070 0.017 0.000 2.851 80 H HA 0.564 5.120 4.556 0.000 0.000 0.372 80 H C -1.050 174.286 175.328 0.015 0.000 1.158 80 H CA -0.580 55.476 56.048 0.013 0.000 1.159 80 H CB 1.196 30.967 29.762 0.016 0.000 1.757 80 H HN 0.812 nan 8.280 nan 0.000 0.546 81 D N 0.264 120.738 120.400 0.124 0.000 2.447 81 D HA 0.043 4.683 4.640 0.000 0.000 0.265 81 D C 1.063 177.412 176.300 0.081 0.000 1.250 81 D CA -0.771 53.276 54.000 0.078 0.000 1.046 81 D CB 0.808 41.638 40.800 0.049 0.000 1.095 81 D HN 0.689 nan 8.370 nan 0.000 0.555 82 K N -0.499 119.932 120.400 0.053 0.000 2.283 82 K HA -0.044 4.276 4.320 0.000 0.000 0.202 82 K C 1.575 178.196 176.600 0.036 0.000 1.048 82 K CA 0.951 57.263 56.287 0.041 0.000 0.948 82 K CB -0.371 32.147 32.500 0.029 0.000 0.742 82 K HN 0.391 nan 8.250 nan 0.000 0.458 83 L N 0.100 121.348 121.223 0.041 0.000 2.592 83 L HA 0.218 4.558 4.340 0.000 0.000 0.227 83 L C 1.059 177.954 176.870 0.040 0.000 1.127 83 L CA 0.470 55.330 54.840 0.035 0.000 0.884 83 L CB 0.169 42.247 42.059 0.033 0.000 1.065 83 L HN 0.634 nan 8.230 nan 0.000 0.457 84 G N 0.588 109.426 108.800 0.064 0.000 2.179 84 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 84 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 84 G C 0.337 175.341 174.900 0.174 0.000 0.990 84 G CA -0.158 44.987 45.100 0.076 0.000 0.646 84 G HN 0.298 nan 8.290 nan 0.000 0.517 85 K N 2.159 122.639 120.400 0.133 0.000 2.416 85 K HA 0.350 4.670 4.320 0.000 0.000 0.283 85 K C -1.987 174.672 176.600 0.097 0.000 1.037 85 K CA -1.164 55.189 56.287 0.110 0.000 0.995 85 K CB 0.841 33.380 32.500 0.064 0.000 0.938 85 K HN 0.156 nan 8.250 nan 0.000 0.475 86 P HA 0.123 nan 4.420 nan 0.000 0.275 86 P C -0.956 176.247 177.300 -0.162 0.000 1.227 86 P CA -0.078 62.890 63.100 -0.221 0.000 0.781 86 P CB 0.807 32.415 31.700 -0.152 0.000 0.906 87 L N 2.641 123.729 121.223 -0.224 0.000 2.381 87 L HA 0.542 4.882 4.340 0.000 0.000 0.268 87 L C -0.270 176.533 176.870 -0.112 0.000 0.997 87 L CA -1.182 53.583 54.840 -0.125 0.000 0.818 87 L CB 2.063 44.067 42.059 -0.090 0.000 1.310 87 L HN 0.218 nan 8.230 nan 0.000 0.416 88 L N 4.051 125.234 121.223 -0.067 0.000 2.325 88 L HA 0.610 4.950 4.340 0.000 0.000 0.281 88 L C -1.006 175.862 176.870 -0.005 0.000 1.004 88 L CA -0.175 54.652 54.840 -0.021 0.000 0.823 88 L CB 1.259 43.319 42.059 0.002 0.000 1.236 88 L HN 0.290 nan 8.230 nan 0.000 0.415 89 I N 6.032 126.609 120.570 0.012 0.000 2.433 89 I HA 0.396 4.566 4.170 0.000 0.000 0.292 89 I C -0.188 175.930 176.117 0.002 0.000 1.001 89 I CA -0.584 60.715 61.300 -0.002 0.000 1.119 89 I CB 1.639 39.631 38.000 -0.015 0.000 1.289 89 I HN 0.533 nan 8.210 nan 0.000 0.438 90 L N 5.332 126.537 121.223 -0.029 0.000 2.343 90 L HA 0.652 4.992 4.340 0.000 0.000 0.275 90 L C 0.517 177.315 176.870 -0.119 0.000 1.056 90 L CA -0.265 54.514 54.840 -0.101 0.000 0.804 90 L CB 1.628 43.629 42.059 -0.097 0.000 1.203 90 L HN 0.785 nan 8.230 nan 0.000 0.440 91 S N 0.055 115.647 115.700 -0.181 0.000 2.794 91 S HA 0.876 5.346 4.470 0.000 0.000 0.299 91 S C 0.101 174.602 174.600 -0.165 0.000 1.179 91 S CA -0.217 57.902 58.200 -0.134 0.000 0.838 91 S CB 1.398 64.541 63.200 -0.095 0.000 1.206 91 S HN 1.125 nan 8.310 nan 0.000 0.523 92 G N 1.324 110.057 108.800 -0.111 0.000 2.594 92 G HA2 -0.390 3.570 3.960 0.000 0.000 0.297 92 G HA3 -0.390 3.570 3.960 0.000 0.000 0.297 92 G C 0.707 175.537 174.900 -0.116 0.000 1.273 92 G CA 1.277 46.315 45.100 -0.102 0.000 0.974 92 G HN 1.178 nan 8.290 nan 0.000 0.552 93 Q N 0.104 119.833 119.800 -0.118 0.000 2.096 93 Q HA 0.127 4.467 4.340 0.000 0.000 0.204 93 Q C 3.018 178.940 176.000 -0.129 0.000 0.982 93 Q CA 3.463 59.203 55.803 -0.105 0.000 0.850 93 Q CB -0.878 27.806 28.738 -0.089 0.000 0.901 93 Q HN 1.433 nan 8.270 nan 0.000 0.422 94 A N 0.281 122.972 122.820 -0.216 0.000 1.908 94 A HA -0.118 4.203 4.320 0.000 0.000 0.218 94 A C 2.300 179.794 177.584 -0.151 0.000 1.181 94 A CA 2.054 53.950 52.037 -0.234 0.000 0.627 94 A CB -1.236 17.423 19.000 -0.569 0.000 0.818 94 A HN 0.554 nan 8.150 nan 0.000 0.445 95 A N -0.621 122.106 122.820 -0.155 0.000 1.969 95 A HA -0.081 4.239 4.320 0.000 0.000 0.218 95 A C 1.945 179.488 177.584 -0.067 0.000 1.169 95 A CA 2.034 54.012 52.037 -0.098 0.000 0.635 95 A CB -0.383 18.561 19.000 -0.094 0.000 0.810 95 A HN 0.570 nan 8.150 nan 0.000 0.445 96 E N -0.061 120.098 120.200 -0.068 0.000 2.047 96 E HA -0.120 4.230 4.350 0.000 0.000 0.191 96 E C 1.673 178.250 176.600 -0.039 0.000 0.987 96 E CA 1.118 57.489 56.400 -0.048 0.000 0.799 96 E CB -0.370 29.302 29.700 -0.048 0.000 0.752 96 E HN 0.380 nan 8.360 nan 0.000 0.449 97 L N 0.557 121.755 121.223 -0.042 0.000 2.046 97 L HA -0.083 4.257 4.340 0.000 0.000 0.208 97 L C 2.396 179.255 176.870 -0.020 0.000 1.077 97 L CA 1.929 56.752 54.840 -0.027 0.000 0.747 97 L CB -1.087 40.958 42.059 -0.023 0.000 0.896 97 L HN 0.247 nan 8.230 nan 0.000 0.432 98 A N -1.445 121.361 122.820 -0.023 0.000 1.902 98 A HA -0.208 4.112 4.320 0.000 0.000 0.217 98 A C 2.530 180.105 177.584 -0.016 0.000 1.181 98 A CA 2.100 54.129 52.037 -0.014 0.000 0.623 98 A CB -0.840 18.150 19.000 -0.016 0.000 0.818 98 A HN 0.403 nan 8.150 nan 0.000 0.443 99 S N -0.363 115.323 115.700 -0.022 0.000 2.382 99 S HA -0.205 4.265 4.470 0.000 0.000 0.228 99 S C 2.100 176.691 174.600 -0.015 0.000 1.027 99 S CA 1.606 59.794 58.200 -0.019 0.000 0.991 99 S CB -0.324 62.863 63.200 -0.023 0.000 0.823 99 S HN 0.708 nan 8.310 nan 0.000 0.469 100 Q N 0.029 119.819 119.800 -0.016 0.000 2.119 100 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 100 Q C 1.449 177.444 176.000 -0.009 0.000 0.972 100 Q CA 0.821 56.617 55.803 -0.012 0.000 0.847 100 Q CB -0.165 28.565 28.738 -0.014 0.000 0.903 100 Q HN 0.297 nan 8.270 nan 0.000 0.433 101 L N 0.692 121.910 121.223 -0.007 0.000 2.610 101 L HA -0.011 4.329 4.340 0.000 0.000 0.232 101 L C 0.306 177.174 176.870 -0.002 0.000 1.149 101 L CA 1.250 56.088 54.840 -0.003 0.000 0.872 101 L CB -0.587 41.471 42.059 -0.001 0.000 0.992 101 L HN 0.278 nan 8.230 nan 0.000 0.447 102 Q N -1.243 118.555 119.800 -0.005 0.000 2.494 102 Q HA -0.184 4.156 4.340 0.000 0.000 0.272 102 Q C 0.044 176.042 176.000 -0.002 0.000 1.145 102 Q CA 0.051 55.851 55.803 -0.004 0.000 0.943 102 Q CB -2.034 26.702 28.738 -0.003 0.000 1.338 102 Q HN 0.169 nan 8.270 nan 0.000 0.492 103 V N 1.443 121.356 119.914 -0.003 0.000 2.540 103 V HA -0.114 4.006 4.120 0.000 0.000 0.297 103 V C 1.570 177.659 176.094 -0.009 0.000 1.024 103 V CA 1.764 64.063 62.300 -0.002 0.000 1.105 103 V CB 0.772 32.594 31.823 -0.001 0.000 0.938 103 V HN 0.483 nan 8.190 nan 0.000 0.482 104 E N 2.986 123.181 120.200 -0.008 0.000 2.453 104 E HA 0.159 4.509 4.350 0.000 0.000 0.211 104 E C 0.103 176.684 176.600 -0.032 0.000 0.897 104 E CA -0.363 56.028 56.400 -0.015 0.000 1.063 104 E CB 0.511 30.207 29.700 -0.006 0.000 1.080 104 E HN 0.602 nan 8.360 nan 0.000 0.512 105 N N 0.983 119.663 118.700 -0.033 0.000 2.296 105 N HA 0.450 5.190 4.740 0.000 0.000 0.294 105 N C -1.500 173.927 175.510 -0.139 0.000 1.033 105 N CA -0.419 52.572 53.050 -0.097 0.000 0.839 105 N CB 1.978 40.455 38.487 -0.018 0.000 1.395 105 N HN 0.094 nan 8.380 nan 0.000 0.479 106 I N 2.325 122.734 120.570 -0.267 0.000 2.418 106 I HA 0.305 4.475 4.170 0.000 0.000 0.287 106 I C -0.574 175.317 176.117 -0.377 0.000 1.008 106 I CA -0.674 60.505 61.300 -0.201 0.000 1.104 106 I CB 1.245 39.186 38.000 -0.097 0.000 1.264 106 I HN 0.302 nan 8.210 nan 0.000 0.438 107 H N 6.233 125.300 119.070 -0.006 0.000 2.495 107 H HA 0.612 5.168 4.556 -0.000 0.000 0.348 107 H C -1.216 174.101 175.328 -0.018 0.000 1.113 107 H CA -0.768 55.273 56.048 -0.011 0.000 1.195 107 H CB 3.024 32.781 29.762 -0.009 0.000 1.521 107 H HN 0.338 nan 8.280 nan 0.000 0.509 108 L N 1.702 122.973 121.223 0.080 0.000 2.431 108 L HA 0.523 4.863 4.340 0.000 0.000 0.266 108 L C -0.899 175.986 176.870 0.026 0.000 0.978 108 L CA -0.261 54.594 54.840 0.025 0.000 0.822 108 L CB 2.299 44.346 42.059 -0.021 0.000 1.310 108 L HN 0.506 nan 8.230 nan 0.000 0.409 109 S N 4.510 120.219 115.700 0.015 0.000 2.549 109 S HA 0.860 5.330 4.470 0.000 0.000 0.280 109 S C -1.126 173.479 174.600 0.009 0.000 1.109 109 S CA -0.538 57.671 58.200 0.016 0.000 0.905 109 S CB 1.016 64.228 63.200 0.019 0.000 1.081 109 S HN 0.589 nan 8.310 nan 0.000 0.477 110 I N 2.306 122.886 120.570 0.016 0.000 2.647 110 I HA 0.597 4.767 4.170 0.000 0.000 0.295 110 I C -0.437 175.696 176.117 0.027 0.000 1.078 110 I CA -0.554 60.757 61.300 0.018 0.000 1.048 110 I CB 2.352 40.361 38.000 0.014 0.000 1.239 110 I HN 0.568 nan 8.210 nan 0.000 0.421 111 S N 3.457 119.176 115.700 0.032 0.000 2.541 111 S HA 0.649 5.120 4.470 0.000 0.000 0.271 111 S C -2.079 172.551 174.600 0.050 0.000 1.133 111 S CA -0.635 57.587 58.200 0.037 0.000 0.876 111 S CB 1.543 64.764 63.200 0.035 0.000 1.105 111 S HN 0.742 nan 8.310 nan 0.000 0.470 112 D N 1.859 122.289 120.400 0.049 0.000 2.645 112 D HA 0.579 5.219 4.640 0.000 0.000 0.228 112 D C -0.376 175.957 176.300 0.055 0.000 1.148 112 D CA -0.524 53.514 54.000 0.064 0.000 0.860 112 D CB 1.293 42.126 40.800 0.056 0.000 1.548 112 D HN 0.396 nan 8.370 nan 0.000 0.460 113 E N 0.086 120.330 120.200 0.073 0.000 2.639 113 E HA 0.290 4.640 4.350 0.000 0.000 0.219 113 E C 0.968 177.561 176.600 -0.013 0.000 0.800 113 E CA -0.779 55.649 56.400 0.048 0.000 1.002 113 E CB 1.686 31.442 29.700 0.093 0.000 1.621 113 E HN 0.508 nan 8.360 nan 0.000 0.396 114 R N -0.128 120.324 120.500 -0.080 0.000 2.073 114 R HA -0.137 4.203 4.340 0.000 0.000 0.234 114 R C 1.771 177.829 176.300 -0.404 0.000 1.134 114 R CA 1.768 57.699 56.100 -0.281 0.000 0.952 114 R CB -0.039 30.005 30.300 -0.427 0.000 0.850 114 R HN 0.406 nan 8.270 nan 0.000 0.433 115 H N -2.622 116.385 119.070 -0.104 0.000 2.750 115 H HA 0.147 4.703 4.556 0.000 0.000 0.263 115 H C -0.295 174.684 175.328 -0.582 0.000 0.964 115 H CA 0.321 56.149 56.048 -0.367 0.000 1.205 115 H CB 0.588 30.038 29.762 -0.520 0.000 1.454 115 H HN 0.110 nan 8.280 nan 0.000 0.503 116 Y N -0.087 120.284 120.300 0.118 0.000 2.477 116 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 116 Y C 0.049 175.987 175.900 0.064 0.000 0.981 116 Y CA -1.026 57.128 58.100 0.090 0.000 1.033 116 Y CB 1.880 40.391 38.460 0.084 0.000 1.245 116 Y HN -0.001 nan 8.280 nan 0.000 0.455 120 T N 0.739 115.284 114.554 -0.014 0.000 2.893 120 T HA 0.678 5.028 4.350 0.000 0.000 0.293 120 T C -1.054 173.638 174.700 -0.013 0.000 1.027 120 T CA -0.458 61.632 62.100 -0.016 0.000 0.988 120 T CB 1.679 70.543 68.868 -0.008 0.000 1.043 120 T HN 1.065 nan 8.240 nan 0.000 0.461 121 V N 3.621 123.525 119.914 -0.017 0.000 2.709 121 V HA 0.608 4.729 4.120 0.000 0.000 0.308 121 V C -0.775 175.329 176.094 0.017 0.000 1.062 121 V CA -0.787 61.511 62.300 -0.003 0.000 0.901 121 V CB 1.926 33.727 31.823 -0.037 0.000 1.003 121 V HN 0.781 nan 8.190 nan 0.000 0.425 122 I N 4.963 125.568 120.570 0.059 0.000 2.465 122 I HA 0.503 4.673 4.170 0.000 0.000 0.291 122 I C -0.894 175.278 176.117 0.091 0.000 1.014 122 I CA -0.542 60.799 61.300 0.068 0.000 1.093 122 I CB 2.018 40.060 38.000 0.070 0.000 1.267 122 I HN 0.316 nan 8.210 nan 0.000 0.431 123 L N 5.751 127.010 121.223 0.060 0.000 2.307 123 L HA 0.583 4.924 4.340 0.000 0.000 0.284 123 L C -0.355 176.549 176.870 0.056 0.000 1.023 123 L CA -0.424 54.446 54.840 0.050 0.000 0.810 123 L CB 1.741 43.819 42.059 0.032 0.000 1.231 123 L HN 0.602 nan 8.230 nan 0.000 0.423 124 E N 2.832 123.068 120.200 0.060 0.000 2.293 124 E HA 0.533 4.883 4.350 0.000 0.000 0.270 124 E C -1.111 175.509 176.600 0.034 0.000 0.879 124 E CA -0.790 55.645 56.400 0.059 0.000 0.756 124 E CB 2.602 32.365 29.700 0.104 0.000 1.208 124 E HN 0.644 nan 8.360 nan 0.000 0.428 125 R N 0.000 120.515 120.500 0.025 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.109 56.100 0.016 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535