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 2c2v_1_C DATA FIRST_RESID 33 DATA SEQUENCE TTGVKVPRNF RLLEELEEGQ KGVGDGTVSW GLEDDEDMTL TRWTGMILGP DATA SEQUENCE PRTIYENRIY SLKIECGPKY PEAPPFVRFV TKINMNGVNS SNGVVDPRAI DATA SEQUENCE SVLAKWQNSY SIKVVLQELR RLMMSKENMK LPQPPEGQCY SN 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.687 174.700 -0.021 0.000 1.109 33 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 33 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 34 T N -0.143 114.397 114.554 -0.024 0.000 1.204 34 T HA 0.448 4.798 4.350 -0.000 0.000 0.678 34 T C 1.875 176.557 174.700 -0.029 0.000 0.943 34 T CA 2.317 64.399 62.100 -0.029 0.000 3.380 34 T CB -1.336 67.512 68.868 -0.033 0.000 1.968 34 T HN 2.842 nan 8.240 nan 0.000 0.429 35 G N -2.878 105.902 108.800 -0.034 0.000 2.362 35 G HA2 0.605 4.565 3.960 -0.000 0.000 0.656 35 G HA3 0.605 4.565 3.960 -0.000 0.000 0.656 35 G C -0.201 174.681 174.900 -0.031 0.000 1.376 35 G CA 0.319 45.401 45.100 -0.030 0.000 0.971 35 G HN 2.806 nan 8.290 nan 0.000 0.636 36 V N -0.539 119.359 119.914 -0.027 0.000 3.478 36 V HA -0.136 3.984 4.120 -0.000 0.000 0.490 36 V C 0.458 176.535 176.094 -0.028 0.000 0.682 36 V CA 1.570 63.855 62.300 -0.024 0.000 2.029 36 V CB -0.645 31.163 31.823 -0.025 0.000 2.466 36 V HN 1.766 nan 8.190 nan 0.000 0.504 37 K N 5.148 125.534 120.400 -0.023 0.000 2.293 37 K HA 0.736 5.056 4.320 -0.000 0.000 0.267 37 K C -0.353 176.245 176.600 -0.004 0.000 1.010 37 K CA -0.986 55.285 56.287 -0.026 0.000 0.875 37 K CB 1.906 34.388 32.500 -0.029 0.000 1.106 37 K HN 0.568 nan 8.250 nan 0.000 0.450 38 V N 3.949 123.863 119.914 0.001 0.000 2.717 38 V HA -0.070 4.050 4.120 -0.000 0.000 0.302 38 V C -1.345 174.792 176.094 0.071 0.000 1.097 38 V CA -0.854 61.474 62.300 0.047 0.000 1.262 38 V CB -1.119 30.730 31.823 0.043 0.000 0.846 38 V HN 0.877 nan 8.190 nan 0.000 0.485 39 P HA 0.193 nan 4.420 nan 0.000 0.286 39 P C 0.797 178.168 177.300 0.118 0.000 1.293 39 P CA -0.579 62.598 63.100 0.128 0.000 0.770 39 P CB 0.987 32.795 31.700 0.180 0.000 1.206 40 R N 0.348 120.896 120.500 0.080 0.000 2.070 40 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 40 R C 1.789 178.145 176.300 0.093 0.000 1.147 40 R CA 1.731 57.890 56.100 0.099 0.000 0.924 40 R CB -0.866 29.493 30.300 0.098 0.000 0.827 40 R HN 0.322 nan 8.270 nan 0.000 0.431 41 N N 0.162 118.855 118.700 -0.012 0.000 2.132 41 N HA -0.204 4.535 4.740 -0.000 0.000 0.191 41 N C 1.570 176.987 175.510 -0.155 0.000 1.015 41 N CA 1.751 54.721 53.050 -0.134 0.000 0.864 41 N CB -0.433 37.838 38.487 -0.361 0.000 1.006 41 N HN 0.292 nan 8.380 nan 0.000 0.430 42 F N 0.104 120.107 119.950 0.089 0.000 2.569 42 F HA 0.184 4.711 4.527 -0.001 0.000 0.295 42 F C 2.258 178.113 175.800 0.093 0.000 1.115 42 F CA -0.122 57.928 58.000 0.084 0.000 1.450 42 F CB -0.083 38.951 39.000 0.058 0.000 1.107 42 F HN -0.075 nan 8.300 nan 0.000 0.563 43 R N 1.409 122.029 120.500 0.200 0.000 2.096 43 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 43 R C 1.666 178.074 176.300 0.180 0.000 1.127 43 R CA 1.599 57.792 56.100 0.154 0.000 0.968 43 R CB -1.030 29.324 30.300 0.090 0.000 0.861 43 R HN 0.329 nan 8.270 nan 0.000 0.440 44 L N 0.058 121.402 121.223 0.202 0.000 2.046 44 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 44 L C 2.347 179.391 176.870 0.289 0.000 1.077 44 L CA 1.204 56.192 54.840 0.247 0.000 0.747 44 L CB -0.413 41.834 42.059 0.314 0.000 0.896 44 L HN 0.210 nan 8.230 nan 0.000 0.432 45 L N -0.450 120.907 121.223 0.225 0.000 2.191 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 45 L C 2.403 179.412 176.870 0.232 0.000 1.103 45 L CA 1.173 56.147 54.840 0.223 0.000 0.769 45 L CB -0.402 41.771 42.059 0.189 0.000 0.908 45 L HN 0.364 nan 8.230 nan 0.000 0.438 46 E N -0.358 119.970 120.200 0.213 0.000 2.208 46 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 46 E C 1.735 178.479 176.600 0.239 0.000 0.988 46 E CA 0.699 57.215 56.400 0.194 0.000 0.828 46 E CB 0.015 29.806 29.700 0.151 0.000 0.763 46 E HN 0.524 nan 8.360 nan 0.000 0.478 47 E N 0.595 120.959 120.200 0.273 0.000 2.371 47 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 47 E C 1.942 178.907 176.600 0.607 0.000 1.012 47 E CA -0.005 56.612 56.400 0.361 0.000 0.860 47 E CB 0.067 29.826 29.700 0.098 0.000 0.811 47 E HN 0.124 nan 8.360 nan 0.000 0.502 48 L N 1.826 123.371 121.223 0.536 0.000 2.013 48 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 48 L C 1.810 178.833 176.870 0.254 0.000 1.073 48 L CA 1.955 57.093 54.840 0.496 0.000 0.753 48 L CB -0.088 42.204 42.059 0.389 0.000 0.890 48 L HN 0.031 nan 8.230 nan 0.000 0.432 49 E N -1.220 119.107 120.200 0.212 0.000 2.127 49 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 49 E C 1.985 178.640 176.600 0.092 0.000 0.964 49 E CA 0.689 57.156 56.400 0.112 0.000 0.832 49 E CB -0.130 29.637 29.700 0.111 0.000 0.790 49 E HN 0.608 nan 8.360 nan 0.000 0.465 50 E N 0.923 121.230 120.200 0.179 0.000 2.110 50 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 50 E C 2.081 178.729 176.600 0.080 0.000 0.988 50 E CA 1.130 57.646 56.400 0.193 0.000 0.804 50 E CB -0.095 29.816 29.700 0.351 0.000 0.745 50 E HN 0.245 nan 8.360 nan 0.000 0.458 51 G N 1.017 109.843 108.800 0.043 0.000 2.402 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 51 G C 1.477 176.013 174.900 -0.608 0.000 1.162 51 G CA 0.876 45.522 45.100 -0.757 0.000 0.777 51 G HN 0.426 nan 8.290 nan 0.000 0.539 52 Q N -0.122 119.519 119.800 -0.266 0.000 2.389 52 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 52 Q C 1.583 177.501 176.000 -0.137 0.000 0.944 52 Q CA 0.368 56.051 55.803 -0.200 0.000 0.908 52 Q CB -0.001 28.671 28.738 -0.110 0.000 1.002 52 Q HN 0.267 nan 8.270 nan 0.000 0.493 53 K N 1.163 121.508 120.400 -0.092 0.000 3.073 53 K HA 0.135 4.455 4.320 -0.000 0.000 0.232 53 K C 1.378 177.947 176.600 -0.051 0.000 1.135 53 K CA 0.357 56.620 56.287 -0.040 0.000 1.428 53 K CB -0.691 31.810 32.500 0.001 0.000 1.921 53 K HN 0.192 nan 8.250 nan 0.000 0.546 54 G N 0.437 109.229 108.800 -0.014 0.000 2.065 54 G HA2 0.084 4.044 3.960 -0.000 0.000 0.396 54 G HA3 0.084 4.044 3.960 -0.000 0.000 0.396 54 G C -0.118 174.767 174.900 -0.026 0.000 1.446 54 G CA 0.255 45.354 45.100 -0.003 0.000 1.047 54 G HN 0.355 nan 8.290 nan 0.000 0.473 55 V N -2.734 117.203 119.914 0.038 0.000 2.136 55 V HA 0.251 4.371 4.120 -0.000 0.000 0.326 55 V C 1.132 177.271 176.094 0.075 0.000 1.622 55 V CA 0.146 62.492 62.300 0.077 0.000 0.825 55 V CB -0.219 31.611 31.823 0.011 0.000 1.232 55 V HN 1.557 nan 8.190 nan 0.000 0.274 56 G N 2.526 111.381 108.800 0.092 0.000 2.781 56 G HA2 0.167 4.127 3.960 -0.000 0.000 0.157 56 G HA3 0.167 4.127 3.960 -0.000 0.000 0.157 56 G C 0.119 175.048 174.900 0.048 0.000 1.823 56 G CA 0.889 46.027 45.100 0.064 0.000 0.932 56 G HN 1.117 nan 8.290 nan 0.000 0.398 57 D N -0.356 120.072 120.400 0.046 0.000 2.341 57 D HA 0.267 4.907 4.640 -0.000 0.000 0.233 57 D C 1.471 177.801 176.300 0.049 0.000 1.270 57 D CA 0.576 54.602 54.000 0.043 0.000 0.883 57 D CB 0.152 40.979 40.800 0.044 0.000 1.207 57 D HN 0.352 nan 8.370 nan 0.000 0.471 58 G N -1.220 107.606 108.800 0.043 0.000 2.744 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.211 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.211 58 G C 1.409 176.346 174.900 0.062 0.000 1.143 58 G CA 0.739 45.864 45.100 0.042 0.000 0.788 58 G HN 0.557 nan 8.290 nan 0.000 0.534 59 T N -0.146 114.449 114.554 0.069 0.000 2.634 59 T HA -0.264 4.086 4.350 -0.000 0.000 0.256 59 T C 1.192 175.956 174.700 0.106 0.000 1.131 59 T CA 2.420 64.570 62.100 0.083 0.000 1.149 59 T CB -0.450 68.461 68.868 0.072 0.000 0.849 59 T HN 0.680 nan 8.240 nan 0.000 0.457 60 V N -2.589 117.407 119.914 0.138 0.000 3.167 60 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 60 V C -0.677 175.562 176.094 0.243 0.000 1.207 60 V CA -0.094 62.310 62.300 0.174 0.000 1.059 60 V CB 2.102 34.029 31.823 0.175 0.000 1.079 60 V HN 0.477 nan 8.190 nan 0.000 0.446 61 S N 0.515 116.395 115.700 0.300 0.000 2.567 61 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 61 S C -1.829 173.009 174.600 0.396 0.000 1.152 61 S CA -0.150 58.209 58.200 0.266 0.000 0.835 61 S CB 1.558 64.795 63.200 0.061 0.000 1.115 61 S HN 2.297 nan 8.310 nan 0.000 0.459 62 W N 1.083 122.446 121.300 0.105 0.000 3.137 62 W HA 0.890 5.551 4.660 0.002 0.000 0.324 62 W C -0.308 176.347 176.519 0.226 0.000 1.253 62 W CA -0.444 57.004 57.345 0.172 0.000 1.183 62 W CB 0.666 30.239 29.460 0.189 0.000 1.424 62 W HN 1.147 nan 8.180 nan 0.000 0.566 63 G N 0.437 109.402 108.800 0.275 0.000 2.548 63 G HA2 0.527 4.487 3.960 -0.000 0.000 0.301 63 G HA3 0.527 4.487 3.960 -0.000 0.000 0.301 63 G C -2.016 172.799 174.900 -0.142 0.000 1.349 63 G CA -1.344 43.807 45.100 0.085 0.000 0.792 63 G HN 0.762 nan 8.290 nan 0.000 0.481 64 L N 0.295 121.211 121.223 -0.511 0.000 2.453 64 L HA 0.308 4.648 4.340 -0.000 0.000 0.261 64 L C 1.757 178.401 176.870 -0.377 0.000 1.179 64 L CA -0.252 54.121 54.840 -0.780 0.000 0.813 64 L CB 1.472 43.102 42.059 -0.715 0.000 1.110 64 L HN 0.926 nan 8.230 nan 0.000 0.466 65 E N 0.539 120.532 120.200 -0.344 0.000 2.006 65 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 65 E C 0.071 176.582 176.600 -0.148 0.000 0.993 65 E CA 1.033 57.338 56.400 -0.158 0.000 0.808 65 E CB 0.269 29.911 29.700 -0.096 0.000 0.764 65 E HN 0.514 nan 8.360 nan 0.000 0.449 66 D N 0.457 120.760 120.400 -0.161 0.000 2.373 66 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 66 D C -1.072 175.137 176.300 -0.153 0.000 1.091 66 D CA -0.427 53.498 54.000 -0.125 0.000 0.840 66 D CB 1.058 41.798 40.800 -0.100 0.000 1.060 66 D HN 0.062 nan 8.370 nan 0.000 0.502 67 D N 2.000 122.322 120.400 -0.130 0.000 2.519 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.238 67 D C 0.309 176.552 176.300 -0.095 0.000 1.192 67 D CA 0.032 53.950 54.000 -0.136 0.000 0.835 67 D CB 0.025 40.756 40.800 -0.115 0.000 0.975 67 D HN 0.436 nan 8.370 nan 0.000 0.490 68 E N -0.097 120.052 120.200 -0.085 0.000 2.624 68 E HA 0.010 4.360 4.350 -0.000 0.000 0.210 68 E C -0.467 176.096 176.600 -0.061 0.000 0.997 68 E CA -0.195 56.168 56.400 -0.061 0.000 0.999 68 E CB 0.409 30.081 29.700 -0.047 0.000 1.040 68 E HN 0.140 nan 8.360 nan 0.000 0.469 69 D N 1.168 121.517 120.400 -0.086 0.000 2.479 69 D HA 0.088 4.728 4.640 -0.000 0.000 0.218 69 D C 1.182 177.447 176.300 -0.059 0.000 1.131 69 D CA -0.137 53.818 54.000 -0.076 0.000 0.916 69 D CB 0.469 41.202 40.800 -0.111 0.000 1.022 69 D HN 0.005 nan 8.370 nan 0.000 0.515 70 M N 1.298 120.876 119.600 -0.037 0.000 2.267 70 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 70 M C 1.896 178.186 176.300 -0.016 0.000 1.063 70 M CA 1.351 56.636 55.300 -0.026 0.000 1.090 70 M CB -0.618 31.970 32.600 -0.019 0.000 1.392 70 M HN 0.410 nan 8.290 nan 0.000 0.422 71 T N -1.329 113.220 114.554 -0.009 0.000 3.118 71 T HA 0.080 4.430 4.350 -0.000 0.000 0.260 71 T C 1.144 175.868 174.700 0.040 0.000 1.139 71 T CA 0.049 62.156 62.100 0.011 0.000 1.085 71 T CB -0.360 68.517 68.868 0.014 0.000 0.934 71 T HN 0.519 nan 8.240 nan 0.000 0.518 72 L N 0.636 121.874 121.223 0.024 0.000 3.976 72 L HA -0.257 4.083 4.340 -0.000 0.000 0.418 72 L C 1.343 178.356 176.870 0.238 0.000 1.177 72 L CA 0.789 55.683 54.840 0.089 0.000 0.968 72 L CB -2.774 39.387 42.059 0.171 0.000 1.933 72 L HN 0.427 nan 8.230 nan 0.000 0.976 73 T N -1.323 113.312 114.554 0.134 0.000 2.814 73 T HA -0.032 4.318 4.350 -0.000 0.000 0.254 73 T C 1.107 175.976 174.700 0.281 0.000 1.037 73 T CA 1.027 63.238 62.100 0.185 0.000 1.143 73 T CB 0.027 68.955 68.868 0.100 0.000 0.866 73 T HN 0.493 nan 8.240 nan 0.000 0.431 74 R N 0.660 121.224 120.500 0.107 0.000 2.207 74 R HA 0.380 4.720 4.340 -0.000 0.000 0.334 74 R C -1.614 174.690 176.300 0.008 0.000 1.013 74 R CA -0.536 55.641 56.100 0.128 0.000 0.858 74 R CB 0.591 30.929 30.300 0.063 0.000 1.094 74 R HN 0.208 nan 8.270 nan 0.000 0.457 75 W N 1.009 122.303 121.300 -0.009 0.000 2.758 75 W HA 0.505 5.166 4.660 0.002 0.000 0.355 75 W C -0.106 176.429 176.519 0.026 0.000 1.223 75 W CA -0.747 56.609 57.345 0.019 0.000 1.182 75 W CB 1.448 30.928 29.460 0.032 0.000 1.464 75 W HN 0.380 nan 8.180 nan 0.000 0.630 76 T N 0.252 114.961 114.554 0.259 0.000 2.876 76 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 76 T C -0.271 174.561 174.700 0.219 0.000 1.014 76 T CA -0.461 61.745 62.100 0.175 0.000 0.986 76 T CB 1.436 70.367 68.868 0.106 0.000 1.021 76 T HN 0.605 nan 8.240 nan 0.000 0.458 77 G N 1.492 110.386 108.800 0.157 0.000 2.949 77 G HA2 0.800 4.760 3.960 -0.000 0.000 0.285 77 G HA3 0.800 4.760 3.960 -0.000 0.000 0.285 77 G C -1.410 173.565 174.900 0.124 0.000 1.395 77 G CA -0.974 44.241 45.100 0.192 0.000 0.901 77 G HN 0.837 nan 8.290 nan 0.000 0.519 78 M N -0.927 118.755 119.600 0.138 0.000 2.471 78 M HA 0.791 5.271 4.480 -0.000 0.000 0.284 78 M C -2.232 174.156 176.300 0.147 0.000 1.203 78 M CA -0.582 54.794 55.300 0.127 0.000 0.915 78 M CB 1.897 34.563 32.600 0.109 0.000 1.734 78 M HN 0.435 nan 8.290 nan 0.000 0.485 79 I N 3.484 124.168 120.570 0.190 0.000 2.722 79 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 79 I C -1.535 174.720 176.117 0.230 0.000 1.161 79 I CA -1.060 60.353 61.300 0.187 0.000 1.032 79 I CB 2.401 40.523 38.000 0.202 0.000 1.244 79 I HN 0.649 nan 8.210 nan 0.000 0.421 80 L N 4.028 125.356 121.223 0.174 0.000 2.307 80 L HA 0.513 4.853 4.340 -0.000 0.000 0.282 80 L C 0.935 177.936 176.870 0.220 0.000 1.051 80 L CA -0.739 54.218 54.840 0.195 0.000 0.804 80 L CB 0.233 42.367 42.059 0.124 0.000 1.197 80 L HN 0.741 nan 8.230 nan 0.000 0.431 81 G N 3.993 112.988 108.800 0.326 0.000 2.937 81 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.313 81 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.313 81 G C -2.320 172.691 174.900 0.185 0.000 0.257 81 G CA -0.369 44.913 45.100 0.305 0.000 1.209 81 G HN 0.516 nan 8.290 nan 0.000 0.211 82 P HA 0.262 nan 4.420 nan 0.000 0.279 82 P C -2.414 174.954 177.300 0.114 0.000 1.252 82 P CA -1.978 61.189 63.100 0.112 0.000 0.811 82 P CB 0.724 32.474 31.700 0.084 0.000 1.035 83 P HA -0.096 nan 4.420 nan 0.000 0.263 83 P C 0.520 177.861 177.300 0.069 0.000 1.175 83 P CA 0.769 63.911 63.100 0.070 0.000 0.761 83 P CB 0.036 31.767 31.700 0.053 0.000 0.794 84 R N -1.945 118.592 120.500 0.061 0.000 3.584 84 R HA -0.090 4.250 4.340 -0.000 0.000 0.488 84 R C 0.633 176.969 176.300 0.060 0.000 0.869 84 R CA 1.400 57.530 56.100 0.049 0.000 1.325 84 R CB -3.090 27.235 30.300 0.041 0.000 2.015 84 R HN 0.676 nan 8.270 nan 0.000 0.489 85 T N -2.219 112.389 114.554 0.089 0.000 2.938 85 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 85 T C 0.997 175.735 174.700 0.064 0.000 1.028 85 T CA -0.643 61.521 62.100 0.106 0.000 1.005 85 T CB 1.638 70.647 68.868 0.236 0.000 1.157 85 T HN -0.013 nan 8.240 nan 0.000 0.550 86 I N 0.259 120.799 120.570 -0.049 0.000 3.334 86 I HA 0.148 4.318 4.170 -0.000 0.000 0.282 86 I C 0.657 176.710 176.117 -0.106 0.000 1.313 86 I CA 0.326 61.536 61.300 -0.149 0.000 1.396 86 I CB -1.070 36.739 38.000 -0.318 0.000 1.054 86 I HN 0.683 nan 8.210 nan 0.000 0.495 87 Y N -0.176 120.171 120.300 0.077 0.000 2.462 87 Y HA 0.228 4.778 4.550 0.000 0.000 0.261 87 Y C 1.035 177.022 175.900 0.147 0.000 1.146 87 Y CA -0.419 57.771 58.100 0.149 0.000 1.283 87 Y CB -0.470 38.068 38.460 0.131 0.000 1.090 87 Y HN 0.086 nan 8.280 nan 0.000 0.526 88 E N 2.901 123.226 120.200 0.209 0.000 3.601 88 E HA -0.258 4.092 4.350 -0.000 0.000 0.255 88 E C 0.353 177.023 176.600 0.117 0.000 0.855 88 E CA 0.827 57.309 56.400 0.137 0.000 0.956 88 E CB -0.476 29.273 29.700 0.081 0.000 0.892 88 E HN 0.431 nan 8.360 nan 0.000 0.575 89 N N 2.457 121.227 118.700 0.117 0.000 2.650 89 N HA -0.309 4.431 4.740 -0.000 0.000 0.249 89 N C -0.523 175.021 175.510 0.057 0.000 1.155 89 N CA 1.453 54.555 53.050 0.086 0.000 0.747 89 N CB -1.113 37.403 38.487 0.049 0.000 1.132 89 N HN 0.522 nan 8.380 nan 0.000 0.564 90 R N 0.573 121.108 120.500 0.058 0.000 2.541 90 R HA 0.661 5.001 4.340 -0.000 0.000 0.263 90 R C 0.568 176.761 176.300 -0.178 0.000 1.112 90 R CA -0.448 55.585 56.100 -0.111 0.000 1.170 90 R CB 1.030 31.177 30.300 -0.255 0.000 1.167 90 R HN 0.041 nan 8.270 nan 0.000 0.582 91 I N 1.410 121.817 120.570 -0.271 0.000 2.406 91 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 91 I C -0.937 175.032 176.117 -0.247 0.000 0.999 91 I CA -0.767 60.460 61.300 -0.122 0.000 1.124 91 I CB 1.152 39.119 38.000 -0.055 0.000 1.289 91 I HN 0.386 nan 8.210 nan 0.000 0.441 92 Y N 3.817 124.208 120.300 0.152 0.000 2.387 92 Y HA 0.476 5.027 4.550 0.001 0.000 0.330 92 Y C 0.575 176.577 175.900 0.169 0.000 1.133 92 Y CA -0.358 57.878 58.100 0.226 0.000 1.152 92 Y CB 2.014 40.705 38.460 0.384 0.000 1.215 92 Y HN 0.532 nan 8.280 nan 0.000 0.466 93 S N 2.667 118.545 115.700 0.296 0.000 2.549 93 S HA 0.891 5.361 4.470 -0.000 0.000 0.280 93 S C -1.658 173.010 174.600 0.113 0.000 1.109 93 S CA -0.650 57.649 58.200 0.166 0.000 0.905 93 S CB 1.283 64.548 63.200 0.109 0.000 1.081 93 S HN 0.479 nan 8.310 nan 0.000 0.477 94 L N 1.432 122.663 121.223 0.013 0.000 2.327 94 L HA 0.684 5.024 4.340 -0.000 0.000 0.258 94 L C -0.373 176.489 176.870 -0.014 0.000 1.024 94 L CA -0.598 54.179 54.840 -0.105 0.000 0.825 94 L CB 1.866 43.749 42.059 -0.293 0.000 1.386 94 L HN 0.773 nan 8.230 nan 0.000 0.417 95 K N 0.914 121.303 120.400 -0.018 0.000 2.323 95 K HA 0.725 5.045 4.320 -0.000 0.000 0.259 95 K C -1.485 175.139 176.600 0.039 0.000 0.947 95 K CA -0.388 55.919 56.287 0.033 0.000 0.819 95 K CB 1.387 33.908 32.500 0.036 0.000 1.109 95 K HN 0.372 nan 8.250 nan 0.000 0.429 96 I N 2.291 122.922 120.570 0.103 0.000 2.377 96 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 96 I C -0.240 175.952 176.117 0.126 0.000 0.987 96 I CA -0.397 60.956 61.300 0.087 0.000 1.185 96 I CB 1.788 39.816 38.000 0.045 0.000 1.341 96 I HN 0.515 nan 8.210 nan 0.000 0.455 97 E N 4.916 125.187 120.200 0.118 0.000 2.158 97 E HA 0.501 4.851 4.350 -0.000 0.000 0.271 97 E C -1.643 174.959 176.600 0.002 0.000 0.911 97 E CA -0.585 55.909 56.400 0.157 0.000 0.767 97 E CB 1.321 31.215 29.700 0.323 0.000 1.120 97 E HN 0.630 nan 8.360 nan 0.000 0.405 98 C N 4.337 123.603 119.300 -0.056 0.000 2.281 98 C HA 0.668 5.128 4.460 -0.000 0.000 0.323 98 C C 0.790 175.750 174.990 -0.050 0.000 1.270 98 C CA -0.481 58.405 59.018 -0.220 0.000 1.559 98 C CB 0.110 27.618 27.740 -0.387 0.000 2.239 98 C HN 0.855 nan 8.230 nan 0.000 0.488 99 G N 3.711 112.476 108.800 -0.058 0.000 2.532 99 G HA2 0.456 4.416 3.960 -0.000 0.000 0.291 99 G HA3 0.456 4.416 3.960 -0.000 0.000 0.291 99 G C -1.436 173.493 174.900 0.049 0.000 1.349 99 G CA -0.593 44.513 45.100 0.010 0.000 1.038 99 G HN 0.405 nan 8.290 nan 0.000 0.518 100 P HA -0.071 nan 4.420 nan 0.000 0.217 100 P C 0.991 178.324 177.300 0.056 0.000 1.148 100 P CA 1.371 64.502 63.100 0.051 0.000 0.828 100 P CB 0.199 31.920 31.700 0.036 0.000 0.783 101 K N -2.224 118.200 120.400 0.041 0.000 2.437 101 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 101 K C 0.261 176.891 176.600 0.050 0.000 1.026 101 K CA -0.545 55.761 56.287 0.031 0.000 1.153 101 K CB -0.135 32.368 32.500 0.005 0.000 0.863 101 K HN 0.135 nan 8.250 nan 0.000 0.502 102 Y N 3.458 123.746 120.300 -0.020 0.000 2.397 102 Y HA 0.042 4.592 4.550 -0.000 0.000 0.335 102 Y C -1.901 174.035 175.900 0.061 0.000 1.213 102 Y CA -1.991 56.113 58.100 0.007 0.000 1.391 102 Y CB 0.803 39.244 38.460 -0.033 0.000 1.293 102 Y HN -0.020 nan 8.280 nan 0.000 0.557 103 P HA 0.065 nan 4.420 nan 0.000 0.254 103 P C 0.035 177.328 177.300 -0.010 0.000 1.494 103 P CA 0.321 63.023 63.100 -0.663 0.000 0.961 103 P CB 0.485 31.673 31.700 -0.853 0.000 1.493 104 E N 0.093 120.295 120.200 0.003 0.000 2.274 104 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 104 E C 0.990 177.720 176.600 0.217 0.000 0.996 104 E CA 0.418 56.878 56.400 0.100 0.000 0.840 104 E CB 0.161 29.877 29.700 0.026 0.000 0.772 104 E HN 0.288 nan 8.360 nan 0.000 0.491 105 A N 1.643 124.519 122.820 0.093 0.000 2.354 105 A HA 0.595 4.915 4.320 -0.000 0.000 0.321 105 A C -2.596 174.635 177.584 -0.589 0.000 1.125 105 A CA -1.677 50.241 52.037 -0.197 0.000 0.799 105 A CB 1.199 20.089 19.000 -0.183 0.000 1.293 105 A HN -0.173 nan 8.150 nan 0.000 0.452 106 P HA 0.393 nan 4.420 nan 0.000 0.276 106 P C -2.615 174.168 177.300 -0.861 0.000 1.261 106 P CA -1.170 60.928 63.100 -1.669 0.000 0.800 106 P CB 0.129 31.075 31.700 -1.257 0.000 1.066 107 P HA 0.264 nan 4.420 nan 0.000 0.284 107 P C -0.782 176.265 177.300 -0.422 0.000 1.258 107 P CA -0.445 62.354 63.100 -0.501 0.000 0.824 107 P CB 0.631 32.087 31.700 -0.407 0.000 1.038 108 F N 0.517 120.363 119.950 -0.174 0.000 2.538 108 F HA 0.159 4.686 4.527 0.000 0.000 0.371 108 F C 0.712 176.443 175.800 -0.115 0.000 1.087 108 F CA -0.174 57.750 58.000 -0.126 0.000 1.250 108 F CB 0.652 39.597 39.000 -0.091 0.000 1.110 108 F HN -0.062 nan 8.300 nan 0.000 0.570 109 V N 4.819 124.800 119.914 0.111 0.000 2.588 109 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 109 V C -0.390 175.703 176.094 -0.002 0.000 1.042 109 V CA -0.936 61.371 62.300 0.013 0.000 0.877 109 V CB 1.901 33.694 31.823 -0.051 0.000 0.996 109 V HN 0.761 nan 8.190 nan 0.000 0.425 110 R N 2.951 123.437 120.500 -0.025 0.000 2.803 110 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 110 R C -1.410 174.880 176.300 -0.018 0.000 0.978 110 R CA -0.704 55.394 56.100 -0.004 0.000 0.939 110 R CB 1.530 31.827 30.300 -0.004 0.000 1.179 110 R HN 0.385 nan 8.270 nan 0.000 0.472 111 F N 1.912 121.882 119.950 0.033 0.000 2.504 111 F HA 0.078 4.604 4.527 -0.001 0.000 0.369 111 F C 1.381 177.308 175.800 0.211 0.000 1.082 111 F CA -0.057 58.021 58.000 0.131 0.000 1.216 111 F CB 1.489 40.597 39.000 0.180 0.000 1.108 111 F HN 0.308 nan 8.300 nan 0.000 0.554 112 V N 1.106 121.235 119.914 0.359 0.000 2.374 112 V HA -0.109 4.011 4.120 -0.000 0.000 0.241 112 V C 0.924 177.227 176.094 0.349 0.000 1.034 112 V CA 0.985 63.474 62.300 0.314 0.000 1.037 112 V CB -0.507 31.425 31.823 0.182 0.000 0.682 112 V HN 0.728 nan 8.190 nan 0.000 0.463 113 T N 2.626 117.385 114.554 0.341 0.000 2.829 113 T HA 0.049 4.399 4.350 -0.000 0.000 0.293 113 T C 0.216 175.116 174.700 0.334 0.000 0.970 113 T CA -0.022 62.244 62.100 0.277 0.000 1.168 113 T CB -0.016 69.023 68.868 0.287 0.000 0.911 113 T HN 0.219 nan 8.240 nan 0.000 0.535 114 K N 2.542 122.907 120.400 -0.057 0.000 2.548 114 K HA 0.020 4.340 4.320 -0.000 0.000 0.277 114 K C -0.058 176.604 176.600 0.103 0.000 1.001 114 K CA 0.488 56.561 56.287 -0.357 0.000 1.102 114 K CB 0.186 32.368 32.500 -0.531 0.000 0.848 114 K HN 0.610 nan 8.250 nan 0.000 0.487 115 I N 1.725 122.384 120.570 0.149 0.000 2.865 115 I HA 0.179 4.349 4.170 -0.000 0.000 0.302 115 I C -0.982 175.146 176.117 0.019 0.000 1.140 115 I CA -0.798 60.493 61.300 -0.016 0.000 1.021 115 I CB 2.089 39.744 38.000 -0.576 0.000 1.233 115 I HN 0.374 nan 8.210 nan 0.000 0.427 116 N N 8.085 126.815 118.700 0.050 0.000 2.500 116 N HA 0.482 5.222 4.740 -0.000 0.000 0.236 116 N C -1.457 174.099 175.510 0.077 0.000 1.022 116 N CA -0.137 52.938 53.050 0.042 0.000 0.935 116 N CB 0.364 38.860 38.487 0.014 0.000 1.147 116 N HN 0.743 nan 8.380 nan 0.000 0.512 117 M N 2.736 122.342 119.600 0.011 0.000 2.294 117 M HA 0.298 4.778 4.480 -0.000 0.000 0.280 117 M C -1.396 174.900 176.300 -0.007 0.000 1.085 117 M CA -0.741 54.572 55.300 0.022 0.000 0.969 117 M CB 1.084 33.631 32.600 -0.088 0.000 1.770 117 M HN 0.183 nan 8.290 nan 0.000 0.485 118 N N 2.724 121.435 118.700 0.018 0.000 2.332 118 N HA 0.176 4.916 4.740 -0.000 0.000 0.274 118 N C 0.860 176.372 175.510 0.005 0.000 1.351 118 N CA 2.027 55.084 53.050 0.011 0.000 0.875 118 N CB 0.456 38.955 38.487 0.019 0.000 1.140 118 N HN 0.965 nan 8.380 nan 0.000 0.489 119 G N 0.440 109.243 108.800 0.006 0.000 2.253 119 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 119 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 119 G C -0.264 174.647 174.900 0.018 0.000 0.997 119 G CA -0.064 45.045 45.100 0.014 0.000 0.640 119 G HN 0.484 nan 8.290 nan 0.000 0.496 120 V N 1.733 121.646 119.914 -0.000 0.000 2.628 120 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 120 V C -0.023 176.047 176.094 -0.039 0.000 1.045 120 V CA -1.188 61.109 62.300 -0.006 0.000 0.905 120 V CB 1.857 33.648 31.823 -0.053 0.000 0.997 120 V HN 0.370 nan 8.190 nan 0.000 0.436 121 N N 1.913 120.568 118.700 -0.074 0.000 2.472 121 N HA 0.081 4.821 4.740 -0.000 0.000 0.277 121 N C 1.162 176.608 175.510 -0.107 0.000 1.081 121 N CA 0.247 53.250 53.050 -0.079 0.000 0.973 121 N CB 1.876 40.303 38.487 -0.101 0.000 1.105 121 N HN 0.762 nan 8.380 nan 0.000 0.470 122 S N 1.733 117.420 115.700 -0.021 0.000 2.474 122 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 122 S C 1.599 176.271 174.600 0.120 0.000 0.997 122 S CA 0.452 58.699 58.200 0.080 0.000 0.949 122 S CB 0.059 63.312 63.200 0.089 0.000 0.766 122 S HN 0.506 nan 8.310 nan 0.000 0.517 123 S N 3.675 119.383 115.700 0.013 0.000 2.311 123 S HA -0.024 4.446 4.470 -0.000 0.000 0.209 123 S C 1.557 176.130 174.600 -0.045 0.000 1.029 123 S CA 1.155 59.386 58.200 0.051 0.000 0.968 123 S CB -0.458 62.751 63.200 0.016 0.000 0.946 123 S HN 0.852 nan 8.310 nan 0.000 0.450 124 N N 0.707 119.273 118.700 -0.223 0.000 2.235 124 N HA 0.249 4.989 4.740 -0.000 0.000 0.209 124 N C 0.814 175.931 175.510 -0.655 0.000 1.122 124 N CA 0.615 53.481 53.050 -0.306 0.000 0.845 124 N CB -0.257 38.149 38.487 -0.135 0.000 1.004 124 N HN 0.469 nan 8.380 nan 0.000 0.499 125 G N -0.521 107.632 108.800 -1.077 0.000 2.187 125 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 125 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 125 G C -0.418 174.417 174.900 -0.108 0.000 1.000 125 G CA 0.519 45.237 45.100 -0.637 0.000 0.718 125 G HN 0.332 nan 8.290 nan 0.000 0.519 126 V N 0.883 120.738 119.914 -0.098 0.000 2.407 126 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 126 V C 0.966 177.064 176.094 0.007 0.000 1.037 126 V CA -0.689 61.586 62.300 -0.041 0.000 0.900 126 V CB 1.763 33.541 31.823 -0.076 0.000 0.983 126 V HN 0.250 nan 8.190 nan 0.000 0.459 127 V N 4.571 124.514 119.914 0.049 0.000 2.572 127 V HA 0.133 4.253 4.120 -0.000 0.000 0.291 127 V C 0.256 176.374 176.094 0.041 0.000 1.039 127 V CA -0.262 62.073 62.300 0.059 0.000 1.055 127 V CB 1.333 33.196 31.823 0.065 0.000 0.969 127 V HN 0.920 nan 8.190 nan 0.000 0.482 128 D N 7.379 127.799 120.400 0.033 0.000 2.317 128 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 128 D C -1.256 175.060 176.300 0.027 0.000 1.112 128 D CA -2.272 51.744 54.000 0.027 0.000 0.840 128 D CB 2.072 42.882 40.800 0.017 0.000 1.078 128 D HN 0.238 nan 8.370 nan 0.000 0.486 129 P HA -0.073 nan 4.420 nan 0.000 0.220 129 P C 0.477 177.788 177.300 0.018 0.000 1.152 129 P CA 0.273 63.380 63.100 0.011 0.000 0.812 129 P CB 0.544 32.236 31.700 -0.013 0.000 0.792 130 R N 0.344 120.855 120.500 0.018 0.000 2.973 130 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 130 R C 0.568 176.882 176.300 0.023 0.000 1.000 130 R CA 0.556 56.667 56.100 0.020 0.000 1.175 130 R CB -0.753 29.557 30.300 0.017 0.000 1.113 130 R HN 0.104 nan 8.270 nan 0.000 0.495 131 A N 1.158 123.992 122.820 0.023 0.000 1.702 131 A HA -0.153 4.167 4.320 -0.000 0.000 0.229 131 A C 0.221 177.818 177.584 0.022 0.000 1.240 131 A CA 0.891 52.941 52.037 0.021 0.000 0.725 131 A CB -0.986 18.023 19.000 0.015 0.000 1.188 131 A HN 0.747 nan 8.150 nan 0.000 0.251 132 I N 1.406 121.991 120.570 0.024 0.000 5.763 132 I HA -0.125 4.045 4.170 -0.000 0.000 0.312 132 I C 0.851 176.991 176.117 0.039 0.000 1.817 132 I CA 0.943 62.259 61.300 0.026 0.000 2.037 132 I CB -1.568 36.446 38.000 0.023 0.000 3.388 132 I HN 1.590 nan 8.210 nan 0.000 0.169 133 S N 4.591 120.313 115.700 0.037 0.000 2.406 133 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 133 S C 1.576 176.234 174.600 0.096 0.000 1.020 133 S CA 1.512 59.746 58.200 0.057 0.000 0.965 133 S CB 0.078 63.305 63.200 0.046 0.000 0.798 133 S HN 0.845 nan 8.310 nan 0.000 0.488 134 V N 0.828 120.785 119.914 0.073 0.000 3.026 134 V HA 0.091 4.211 4.120 -0.000 0.000 0.265 134 V C 1.887 178.169 176.094 0.313 0.000 1.121 134 V CA 1.364 63.736 62.300 0.119 0.000 1.142 134 V CB -0.413 31.360 31.823 -0.083 0.000 0.730 134 V HN 0.598 nan 8.190 nan 0.000 0.503 135 L N -1.746 119.604 121.223 0.212 0.000 2.500 135 L HA 0.267 4.607 4.340 -0.000 0.000 0.219 135 L C 2.370 179.325 176.870 0.142 0.000 1.057 135 L CA 1.012 55.957 54.840 0.175 0.000 0.854 135 L CB -0.202 41.889 42.059 0.054 0.000 1.078 135 L HN 0.338 nan 8.230 nan 0.000 0.480 136 A N 0.525 123.421 122.820 0.127 0.000 1.911 136 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 136 A C 1.014 178.671 177.584 0.121 0.000 1.189 136 A CA 0.583 52.675 52.037 0.091 0.000 0.639 136 A CB 0.016 19.055 19.000 0.064 0.000 0.839 136 A HN 0.260 nan 8.150 nan 0.000 0.449 137 K N 0.496 120.990 120.400 0.157 0.000 2.385 137 K HA 0.143 4.463 4.320 -0.000 0.000 0.229 137 K C -0.686 176.083 176.600 0.281 0.000 1.089 137 K CA -0.511 55.876 56.287 0.166 0.000 1.060 137 K CB 0.375 32.940 32.500 0.109 0.000 1.698 137 K HN 0.537 nan 8.250 nan 0.000 0.469 138 W N 3.794 125.128 121.300 0.055 0.000 2.193 138 W HA -0.026 4.630 4.660 -0.006 0.000 0.338 138 W C -0.513 175.899 176.519 -0.178 0.000 1.310 138 W CA 0.457 57.836 57.345 0.057 0.000 1.243 138 W CB 0.736 30.213 29.460 0.029 0.000 1.165 138 W HN 0.435 nan 8.180 nan 0.000 0.566 139 Q N 3.564 122.731 119.800 -1.054 0.000 2.204 139 Q HA 0.052 4.392 4.340 -0.000 0.000 0.254 139 Q C 1.015 176.230 176.000 -1.308 0.000 0.981 139 Q CA -0.379 54.744 55.803 -1.134 0.000 0.897 139 Q CB 1.086 28.837 28.738 -1.644 0.000 1.273 139 Q HN 0.615 nan 8.270 nan 0.000 0.464 140 N N -1.149 117.097 118.700 -0.758 0.000 2.280 140 N HA -0.086 4.654 4.740 -0.000 0.000 0.192 140 N C 0.907 176.078 175.510 -0.565 0.000 1.109 140 N CA 0.489 53.202 53.050 -0.561 0.000 0.855 140 N CB 0.329 38.653 38.487 -0.273 0.000 0.974 140 N HN 0.398 nan 8.380 nan 0.000 0.482 141 S N -0.567 114.748 115.700 -0.641 0.000 2.562 141 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 141 S C 0.704 175.108 174.600 -0.328 0.000 0.975 141 S CA -0.735 57.209 58.200 -0.425 0.000 0.918 141 S CB -0.526 62.452 63.200 -0.371 0.000 0.772 141 S HN 0.298 nan 8.310 nan 0.000 0.531 142 Y N 2.436 122.292 120.300 -0.739 0.000 2.296 142 Y HA 0.389 4.939 4.550 0.001 0.000 0.343 142 Y C 1.092 176.707 175.900 -0.475 0.000 1.292 142 Y CA -0.186 57.465 58.100 -0.749 0.000 1.490 142 Y CB 0.748 38.406 38.460 -1.338 0.000 1.359 142 Y HN 0.461 nan 8.280 nan 0.000 0.599 143 S N -1.084 114.583 115.700 -0.056 0.000 2.611 143 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 143 S C 0.045 174.591 174.600 -0.091 0.000 1.156 143 S CA -0.892 57.322 58.200 0.023 0.000 0.817 143 S CB 0.720 63.843 63.200 -0.129 0.000 1.122 143 S HN 0.623 nan 8.310 nan 0.000 0.466 144 I N 1.602 122.016 120.570 -0.259 0.000 2.127 144 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 144 I C 2.784 178.546 176.117 -0.592 0.000 1.075 144 I CA 1.935 62.978 61.300 -0.428 0.000 1.334 144 I CB -0.355 37.241 38.000 -0.674 0.000 1.040 144 I HN 0.883 nan 8.210 nan 0.000 0.405 145 K N 1.068 120.864 120.400 -1.005 0.000 2.034 145 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 145 K C 2.074 178.411 176.600 -0.439 0.000 1.051 145 K CA 2.247 57.959 56.287 -0.959 0.000 0.931 145 K CB -0.222 31.749 32.500 -0.881 0.000 0.715 145 K HN 0.150 nan 8.250 nan 0.000 0.446 146 V N 1.249 120.961 119.914 -0.336 0.000 2.407 146 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 146 V C 2.353 178.308 176.094 -0.232 0.000 1.055 146 V CA 1.766 63.900 62.300 -0.277 0.000 1.049 146 V CB -0.267 31.326 31.823 -0.383 0.000 0.662 146 V HN 0.498 nan 8.190 nan 0.000 0.455 147 V N -0.233 119.577 119.914 -0.174 0.000 2.427 147 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 147 V C 2.185 178.210 176.094 -0.116 0.000 1.051 147 V CA 1.953 64.183 62.300 -0.117 0.000 1.048 147 V CB -0.434 31.364 31.823 -0.043 0.000 0.666 147 V HN 0.494 nan 8.190 nan 0.000 0.456 148 L N 0.341 121.485 121.223 -0.132 0.000 2.043 148 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 148 L C 2.935 179.767 176.870 -0.062 0.000 1.075 148 L CA 2.523 57.312 54.840 -0.086 0.000 0.752 148 L CB -0.820 41.211 42.059 -0.048 0.000 0.891 148 L HN 0.457 nan 8.230 nan 0.000 0.432 149 Q N -0.677 119.073 119.800 -0.084 0.000 2.311 149 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 149 Q C 1.868 177.828 176.000 -0.068 0.000 0.954 149 Q CA 0.716 56.485 55.803 -0.057 0.000 0.885 149 Q CB -0.027 28.677 28.738 -0.056 0.000 0.963 149 Q HN 0.368 nan 8.270 nan 0.000 0.471 150 E N 1.362 121.505 120.200 -0.094 0.000 2.107 150 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 150 E C 1.710 178.273 176.600 -0.060 0.000 0.982 150 E CA 0.617 56.965 56.400 -0.087 0.000 0.809 150 E CB -0.021 29.613 29.700 -0.109 0.000 0.756 150 E HN 0.281 nan 8.360 nan 0.000 0.459 151 L N 0.001 121.192 121.223 -0.053 0.000 2.042 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 151 L C 2.711 179.543 176.870 -0.063 0.000 1.076 151 L CA 1.593 56.413 54.840 -0.033 0.000 0.749 151 L CB -0.352 41.708 42.059 0.003 0.000 0.893 151 L HN 0.100 nan 8.230 nan 0.000 0.432 152 R N 0.374 120.843 120.500 -0.053 0.000 2.115 152 R HA -0.167 4.173 4.340 -0.000 0.000 0.226 152 R C 2.510 178.774 176.300 -0.060 0.000 1.100 152 R CA 1.102 57.164 56.100 -0.063 0.000 0.980 152 R CB -0.142 30.148 30.300 -0.017 0.000 0.875 152 R HN 0.238 nan 8.270 nan 0.000 0.445 153 R N 0.679 121.153 120.500 -0.044 0.000 2.091 153 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 153 R C 1.987 178.265 176.300 -0.037 0.000 1.136 153 R CA 1.656 57.738 56.100 -0.030 0.000 0.959 153 R CB -0.415 29.867 30.300 -0.029 0.000 0.856 153 R HN 0.299 nan 8.270 nan 0.000 0.437 154 L N 0.557 121.747 121.223 -0.054 0.000 2.093 154 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 154 L C 2.576 179.399 176.870 -0.080 0.000 1.085 154 L CA 1.253 56.061 54.840 -0.053 0.000 0.755 154 L CB -0.308 41.718 42.059 -0.054 0.000 0.904 154 L HN 0.279 nan 8.230 nan 0.000 0.435 155 M N -0.714 118.776 119.600 -0.183 0.000 2.514 155 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 155 M C 1.561 177.858 176.300 -0.004 0.000 1.073 155 M CA 1.516 56.637 55.300 -0.298 0.000 1.049 155 M CB -0.458 31.779 32.600 -0.605 0.000 1.392 155 M HN 0.348 nan 8.290 nan 0.000 0.466 156 M N -1.267 118.339 119.600 0.010 0.000 2.431 156 M HA 0.154 4.634 4.480 -0.000 0.000 0.237 156 M C 0.848 177.177 176.300 0.048 0.000 1.130 156 M CA -0.206 55.126 55.300 0.054 0.000 1.002 156 M CB -0.034 32.589 32.600 0.038 0.000 1.524 156 M HN 0.068 nan 8.290 nan 0.000 0.482 157 S N 2.264 117.987 115.700 0.038 0.000 2.568 157 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 157 S C 1.393 176.023 174.600 0.049 0.000 1.338 157 S CA -0.110 58.110 58.200 0.033 0.000 1.045 157 S CB 0.908 64.123 63.200 0.025 0.000 0.873 157 S HN 0.607 nan 8.310 nan 0.000 0.516 158 K N 2.781 123.203 120.400 0.037 0.000 2.160 158 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 158 K C 1.208 177.831 176.600 0.038 0.000 1.047 158 K CA 1.934 58.242 56.287 0.036 0.000 0.930 158 K CB -0.263 32.252 32.500 0.025 0.000 0.720 158 K HN 0.671 nan 8.250 nan 0.000 0.450 159 E N 0.618 120.839 120.200 0.036 0.000 2.333 159 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 159 E C 0.878 177.508 176.600 0.051 0.000 1.007 159 E CA 1.056 57.476 56.400 0.034 0.000 0.845 159 E CB -0.177 29.539 29.700 0.027 0.000 0.766 159 E HN 0.653 nan 8.360 nan 0.000 0.507 160 N N -0.670 118.078 118.700 0.081 0.000 2.382 160 N HA 0.154 4.894 4.740 -0.000 0.000 0.200 160 N C 1.734 177.350 175.510 0.178 0.000 1.122 160 N CA -0.201 52.940 53.050 0.151 0.000 0.870 160 N CB 0.298 38.902 38.487 0.195 0.000 1.176 160 N HN -0.067 nan 8.380 nan 0.000 0.474 161 M N 1.041 120.730 119.600 0.148 0.000 2.190 161 M HA -0.264 4.216 4.480 -0.000 0.000 0.252 161 M C 0.667 176.933 176.300 -0.056 0.000 1.076 161 M CA 1.934 57.288 55.300 0.089 0.000 1.079 161 M CB -0.178 32.460 32.600 0.063 0.000 1.303 161 M HN 0.038 nan 8.290 nan 0.000 0.412 162 K N 0.336 120.702 120.400 -0.058 0.000 2.618 162 K HA 0.333 4.653 4.320 -0.000 0.000 0.207 162 K C -0.785 175.751 176.600 -0.106 0.000 1.058 162 K CA -0.230 56.010 56.287 -0.080 0.000 1.086 162 K CB 0.211 32.688 32.500 -0.038 0.000 0.827 162 K HN 0.261 nan 8.250 nan 0.000 0.481 163 L N 1.417 122.551 121.223 -0.148 0.000 2.375 163 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 163 L C -2.321 174.458 176.870 -0.152 0.000 1.107 163 L CA -2.444 52.327 54.840 -0.115 0.000 0.806 163 L CB -0.163 41.854 42.059 -0.070 0.000 1.146 163 L HN -0.203 nan 8.230 nan 0.000 0.447 164 P HA 0.003 nan 4.420 nan 0.000 0.261 164 P C -0.854 176.395 177.300 -0.084 0.000 1.203 164 P CA 0.080 63.129 63.100 -0.084 0.000 0.767 164 P CB 0.325 31.994 31.700 -0.050 0.000 0.785 165 Q N 4.770 124.514 119.800 -0.093 0.000 2.318 165 Q HA 0.381 4.721 4.340 -0.000 0.000 0.222 165 Q C -1.783 174.200 176.000 -0.028 0.000 1.003 165 Q CA -1.662 54.112 55.803 -0.048 0.000 0.936 165 Q CB -0.602 28.117 28.738 -0.031 0.000 1.204 165 Q HN 0.393 nan 8.270 nan 0.000 0.524 166 P HA 0.238 nan 4.420 nan 0.000 0.274 166 P C -2.475 174.810 177.300 -0.024 0.000 1.256 166 P CA -1.248 61.837 63.100 -0.025 0.000 0.795 166 P CB -0.574 31.100 31.700 -0.043 0.000 1.038 167 P HA 0.085 nan 4.420 nan 0.000 0.271 167 P C 0.046 177.327 177.300 -0.033 0.000 1.226 167 P CA 0.042 63.124 63.100 -0.030 0.000 0.765 167 P CB 0.360 32.041 31.700 -0.032 0.000 0.835 168 E N 2.487 122.669 120.200 -0.030 0.000 3.131 168 E HA -0.048 4.302 4.350 -0.000 0.000 0.258 168 E C 1.276 177.844 176.600 -0.053 0.000 0.901 168 E CA 1.388 57.762 56.400 -0.044 0.000 0.964 168 E CB -0.748 28.926 29.700 -0.043 0.000 0.903 168 E HN 0.825 nan 8.360 nan 0.000 0.537 169 G N 3.160 111.919 108.800 -0.067 0.000 2.179 169 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 169 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 169 G C 0.258 175.130 174.900 -0.048 0.000 0.977 169 G CA 0.362 45.428 45.100 -0.058 0.000 0.641 169 G HN 0.606 nan 8.290 nan 0.000 0.533 170 Q N -0.539 119.226 119.800 -0.058 0.000 2.474 170 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 170 Q C 0.117 176.057 176.000 -0.100 0.000 1.048 170 Q CA 0.581 56.338 55.803 -0.076 0.000 0.922 170 Q CB 0.776 29.457 28.738 -0.096 0.000 1.288 170 Q HN 0.442 nan 8.270 nan 0.000 0.484 171 C N 1.201 120.441 119.300 -0.100 0.000 2.707 171 C HA 0.416 4.876 4.460 -0.000 0.000 0.313 171 C C -0.806 174.115 174.990 -0.115 0.000 1.209 171 C CA -0.996 57.972 59.018 -0.083 0.000 1.635 171 C CB 0.695 28.444 27.740 0.015 0.000 2.206 171 C HN 0.725 nan 8.230 nan 0.000 0.485 172 Y N 0.985 121.322 120.300 0.061 0.000 2.411 172 Y HA 0.203 4.754 4.550 0.001 0.000 0.333 172 Y C 1.216 177.138 175.900 0.036 0.000 1.186 172 Y CA 0.834 58.963 58.100 0.049 0.000 1.381 172 Y CB 0.643 39.140 38.460 0.060 0.000 1.273 172 Y HN 0.629 nan 8.280 nan 0.000 0.546 173 S N 4.549 120.335 115.700 0.143 0.000 2.548 173 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 173 S C -0.388 174.269 174.600 0.094 0.000 1.315 173 S CA -0.576 57.678 58.200 0.089 0.000 1.050 173 S CB -0.183 63.053 63.200 0.059 0.000 0.918 173 S HN 0.799 nan 8.310 nan 0.000 0.497 174 N N 0.000 118.740 118.700 0.067 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.075 53.050 0.042 0.000 0.885 174 N CB 0.000 38.510 38.487 0.038 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667