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 2z4i_1_A DATA FIRST_RESID 20 DATA SEQUENCE PXPQSWRGVL PCADCEGIET SLFLEKDGTW VXNERYLGAR EEPSSFASYG DATA SEQUENCE TWARTADKLV LTDSKGEKSY YRAKGDALEX LDREGNPIES QFNYTLEAAQ DATA SEQUENCE SSLPXTPXTL RGXYFYXADA ATFTDcATGK RFXVANNAEL ERSYLAARGH DATA SEQUENCE SEKPVLLSVE GHFTLEGNXX XXXPTKVLAP DTAGKFYPNQ DcSSL 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.330 177.300 0.051 0.000 1.155 20 P CA 0.000 63.127 63.100 0.045 0.000 0.800 20 P CB 0.000 31.723 31.700 0.038 0.000 0.726 23 Q N -0.624 118.806 119.800 -0.617 0.000 2.118 23 Q HA 0.489 4.844 4.340 0.025 0.000 0.219 23 Q C -0.408 175.279 176.000 -0.522 0.000 0.794 23 Q CA -0.348 55.168 55.803 -0.478 0.000 1.035 23 Q CB 0.706 29.329 28.738 -0.192 0.000 1.177 23 Q HN 0.309 nan 8.270 nan 0.000 0.478 24 S N 0.388 115.566 115.700 -0.870 0.000 2.619 24 S HA 0.585 5.070 4.470 0.025 0.000 0.280 24 S C -2.003 172.093 174.600 -0.839 0.000 1.150 24 S CA -0.506 57.276 58.200 -0.698 0.000 0.978 24 S CB 0.902 63.818 63.200 -0.473 0.000 1.041 24 S HN 0.401 nan 8.310 nan 0.000 0.485 25 W N 4.727 125.763 121.300 -0.440 0.000 2.785 25 W HA 0.574 5.250 4.660 0.026 0.000 0.333 25 W C -0.170 176.166 176.519 -0.306 0.000 1.062 25 W CA -0.776 56.380 57.345 -0.315 0.000 1.233 25 W CB 2.024 31.317 29.460 -0.278 0.000 1.413 25 W HN 0.492 nan 8.180 nan 0.000 0.489 26 R N 1.044 121.543 120.500 -0.003 0.000 2.888 26 R HA 0.873 5.228 4.340 0.025 0.000 0.266 26 R C -0.067 176.240 176.300 0.012 0.000 1.020 26 R CA -1.119 54.961 56.100 -0.033 0.000 0.963 26 R CB 1.406 31.672 30.300 -0.058 0.000 1.197 26 R HN 0.663 nan 8.270 nan 0.000 0.481 27 G N -0.703 108.095 108.800 -0.004 0.000 2.358 27 G HA2 0.298 4.273 3.960 0.025 0.000 0.301 27 G HA3 0.298 4.273 3.960 0.025 0.000 0.301 27 G C -1.905 172.987 174.900 -0.013 0.000 1.539 27 G CA -0.726 44.376 45.100 0.003 0.000 0.893 27 G HN 0.258 nan 8.290 nan 0.000 0.636 28 V N 1.322 121.232 119.914 -0.006 0.000 2.384 28 V HA 0.619 4.755 4.120 0.025 0.000 0.287 28 V C 0.369 176.459 176.094 -0.006 0.000 1.020 28 V CA -0.589 61.702 62.300 -0.015 0.000 0.850 28 V CB 1.050 32.871 31.823 -0.004 0.000 0.987 28 V HN 0.654 nan 8.190 nan 0.000 0.436 29 L N 6.535 127.743 121.223 -0.025 0.000 2.352 29 L HA 0.577 4.932 4.340 0.025 0.000 0.269 29 L C -2.068 174.799 176.870 -0.005 0.000 1.034 29 L CA -2.019 52.811 54.840 -0.017 0.000 0.806 29 L CB 1.973 44.015 42.059 -0.030 0.000 1.244 29 L HN 0.402 nan 8.230 nan 0.000 0.447 30 P HA -0.055 nan 4.420 nan 0.000 0.268 30 P C -1.008 176.307 177.300 0.024 0.000 1.205 30 P CA -0.207 62.895 63.100 0.002 0.000 0.771 30 P CB 0.864 32.522 31.700 -0.070 0.000 0.858 31 C N 3.376 122.709 119.300 0.055 0.000 2.293 31 C HA 0.548 5.024 4.460 0.025 0.000 0.323 31 C C 1.830 176.866 174.990 0.077 0.000 1.240 31 C CA -0.051 59.027 59.018 0.100 0.000 1.497 31 C CB -0.434 27.394 27.740 0.146 0.000 2.171 31 C HN 0.740 nan 8.230 nan 0.000 0.465 32 A N 3.129 125.988 122.820 0.065 0.000 2.076 32 A HA -0.061 4.274 4.320 0.025 0.000 0.220 32 A C 1.274 178.885 177.584 0.044 0.000 1.160 32 A CA 1.821 53.883 52.037 0.040 0.000 0.653 32 A CB -0.153 18.865 19.000 0.029 0.000 0.801 32 A HN 0.894 nan 8.150 nan 0.000 0.455 33 D N -1.328 119.109 120.400 0.062 0.000 2.740 33 D HA 0.302 4.957 4.640 0.025 0.000 0.301 33 D C -0.328 176.013 176.300 0.067 0.000 1.408 33 D CA 0.667 54.697 54.000 0.049 0.000 0.808 33 D CB 0.406 41.221 40.800 0.024 0.000 1.128 33 D HN 0.591 nan 8.370 nan 0.000 0.465 34 C N -2.786 116.567 119.300 0.088 0.000 3.211 34 C HA 0.282 4.757 4.460 0.025 0.000 0.350 34 C C 1.576 176.621 174.990 0.091 0.000 1.413 34 C CA -0.691 58.385 59.018 0.098 0.000 1.203 34 C CB 1.046 28.874 27.740 0.146 0.000 1.506 34 C HN 0.048 nan 8.230 nan 0.000 0.448 35 E N 0.915 121.165 120.200 0.083 0.000 2.118 35 E HA 0.302 4.667 4.350 0.025 0.000 0.195 35 E C 1.033 177.672 176.600 0.064 0.000 0.992 35 E CA 1.862 58.302 56.400 0.066 0.000 0.804 35 E CB -0.059 29.675 29.700 0.056 0.000 0.741 35 E HN 1.316 nan 8.360 nan 0.000 0.458 36 G N -0.293 108.548 108.800 0.068 0.000 2.347 36 G HA2 0.261 4.236 3.960 0.025 0.000 0.303 36 G HA3 0.261 4.236 3.960 0.025 0.000 0.303 36 G C -1.556 173.336 174.900 -0.013 0.000 1.481 36 G CA -1.056 44.066 45.100 0.038 0.000 0.914 36 G HN 0.017 nan 8.290 nan 0.000 0.638 37 I N 1.004 121.525 120.570 -0.081 0.000 2.330 37 I HA 0.273 4.459 4.170 0.025 0.000 0.289 37 I C 0.218 176.221 176.117 -0.191 0.000 1.001 37 I CA -0.544 60.603 61.300 -0.255 0.000 1.193 37 I CB 1.715 39.511 38.000 -0.341 0.000 1.345 37 I HN 0.427 nan 8.210 nan 0.000 0.461 38 E N 5.265 125.351 120.200 -0.189 0.000 2.159 38 E HA 0.152 4.517 4.350 0.025 0.000 0.272 38 E C -0.575 175.944 176.600 -0.135 0.000 1.138 38 E CA 0.098 56.429 56.400 -0.116 0.000 0.915 38 E CB 0.692 30.344 29.700 -0.080 0.000 1.028 38 E HN 0.476 nan 8.360 nan 0.000 0.423 39 T N 2.040 116.537 114.554 -0.094 0.000 2.855 39 T HA 0.429 4.794 4.350 0.025 0.000 0.281 39 T C -0.477 174.199 174.700 -0.040 0.000 1.007 39 T CA -0.838 61.215 62.100 -0.079 0.000 1.009 39 T CB 1.293 70.121 68.868 -0.067 0.000 0.983 39 T HN 0.414 nan 8.240 nan 0.000 0.455 40 S N 2.544 118.236 115.700 -0.012 0.000 2.614 40 S HA 0.645 5.130 4.470 0.025 0.000 0.275 40 S C -1.325 173.255 174.600 -0.034 0.000 1.161 40 S CA -0.949 57.218 58.200 -0.056 0.000 0.969 40 S CB 1.255 64.481 63.200 0.044 0.000 1.059 40 S HN 0.543 nan 8.310 nan 0.000 0.482 41 L N 2.932 124.040 121.223 -0.191 0.000 2.322 41 L HA 0.831 5.186 4.340 0.025 0.000 0.281 41 L C -1.930 174.781 176.870 -0.265 0.000 1.014 41 L CA -0.690 54.112 54.840 -0.063 0.000 0.815 41 L CB 0.820 42.807 42.059 -0.119 0.000 1.247 41 L HN 0.760 nan 8.230 nan 0.000 0.421 42 F N 5.682 125.715 119.950 0.138 0.000 2.460 42 F HA 0.499 5.041 4.527 0.026 0.000 0.341 42 F C -0.455 175.405 175.800 0.100 0.000 1.130 42 F CA -0.554 57.501 58.000 0.091 0.000 0.962 42 F CB 1.493 40.541 39.000 0.080 0.000 1.171 42 F HN 0.211 nan 8.300 nan 0.000 0.436 43 L N 4.735 126.020 121.223 0.103 0.000 2.257 43 L HA 0.399 4.754 4.340 0.025 0.000 0.290 43 L C -0.136 176.788 176.870 0.089 0.000 1.044 43 L CA -0.637 54.142 54.840 -0.102 0.000 0.810 43 L CB 0.733 42.505 42.059 -0.478 0.000 1.193 43 L HN 0.493 nan 8.230 nan 0.000 0.425 44 E N 2.024 122.425 120.200 0.334 0.000 2.283 44 E HA 0.216 4.581 4.350 0.025 0.000 0.271 44 E C 0.887 177.760 176.600 0.456 0.000 1.031 44 E CA -0.165 56.442 56.400 0.345 0.000 0.868 44 E CB 1.129 31.004 29.700 0.292 0.000 1.094 44 E HN 0.481 nan 8.360 nan 0.000 0.401 45 K N 1.808 122.377 120.400 0.283 0.000 2.113 45 K HA -0.158 4.177 4.320 0.025 0.000 0.208 45 K C 0.846 177.574 176.600 0.213 0.000 1.047 45 K CA 2.151 58.585 56.287 0.245 0.000 0.928 45 K CB -0.831 31.754 32.500 0.142 0.000 0.716 45 K HN 0.618 nan 8.250 nan 0.000 0.446 46 D N -1.175 119.331 120.400 0.177 0.000 2.504 46 D HA 0.222 4.878 4.640 0.025 0.000 0.243 46 D C 0.981 177.311 176.300 0.049 0.000 1.203 46 D CA 0.364 54.419 54.000 0.092 0.000 0.847 46 D CB -0.766 40.075 40.800 0.068 0.000 0.973 46 D HN 0.610 nan 8.370 nan 0.000 0.490 47 G N 0.561 109.387 108.800 0.043 0.000 2.180 47 G HA2 -0.307 3.669 3.960 0.025 0.000 0.263 47 G HA3 -0.307 3.669 3.960 0.025 0.000 0.263 47 G C 0.480 175.224 174.900 -0.261 0.000 0.989 47 G CA 0.990 45.807 45.100 -0.472 0.000 0.692 47 G HN 0.771 nan 8.290 nan 0.000 0.526 48 T N -1.734 113.019 114.554 0.332 0.000 2.952 48 T HA 0.749 5.114 4.350 0.025 0.000 0.286 48 T C 0.045 175.179 174.700 0.723 0.000 1.024 48 T CA -0.254 62.088 62.100 0.404 0.000 1.029 48 T CB 2.375 71.354 68.868 0.186 0.000 1.094 48 T HN 1.106 nan 8.240 nan 0.000 0.515 49 W N 0.224 121.803 121.300 0.466 0.000 3.029 49 W HA 0.819 5.495 4.660 0.026 0.000 0.339 49 W C -1.984 174.706 176.519 0.284 0.000 1.198 49 W CA -1.285 56.253 57.345 0.321 0.000 1.148 49 W CB 0.725 30.320 29.460 0.226 0.000 1.451 49 W HN 0.750 nan 8.180 nan 0.000 0.564 53 E N 2.235 122.240 120.200 -0.325 0.000 2.218 53 E HA 0.332 4.697 4.350 0.025 0.000 0.263 53 E C -1.027 175.329 176.600 -0.407 0.000 0.879 53 E CA -0.604 55.520 56.400 -0.460 0.000 0.762 53 E CB 2.827 32.070 29.700 -0.762 0.000 1.166 53 E HN 0.326 nan 8.360 nan 0.000 0.415 54 R N 3.009 123.299 120.500 -0.351 0.000 2.534 54 R HA 0.326 4.681 4.340 0.025 0.000 0.301 54 R C -1.404 174.705 176.300 -0.318 0.000 0.961 54 R CA -0.616 55.364 56.100 -0.200 0.000 0.871 54 R CB 0.918 31.175 30.300 -0.072 0.000 1.170 54 R HN 0.501 nan 8.270 nan 0.000 0.446 55 Y N 4.868 125.187 120.300 0.032 0.000 2.454 55 Y HA 0.253 4.817 4.550 0.023 0.000 0.345 55 Y C 0.104 176.026 175.900 0.038 0.000 0.970 55 Y CA -0.530 57.595 58.100 0.043 0.000 1.204 55 Y CB 0.979 39.480 38.460 0.068 0.000 1.122 55 Y HN 0.314 nan 8.280 nan 0.000 0.514 56 L N 3.233 124.520 121.223 0.107 0.000 2.410 56 L HA 0.323 4.679 4.340 0.025 0.000 0.273 56 L C 1.138 178.070 176.870 0.104 0.000 1.152 56 L CA -0.017 54.873 54.840 0.083 0.000 0.855 56 L CB 0.463 42.549 42.059 0.046 0.000 1.129 56 L HN 1.001 nan 8.230 nan 0.000 0.463 57 G N 2.529 111.380 108.800 0.084 0.000 2.272 57 G HA2 -0.174 3.801 3.960 0.025 0.000 0.280 57 G HA3 -0.174 3.801 3.960 0.025 0.000 0.280 57 G C 0.277 175.228 174.900 0.085 0.000 1.067 57 G CA -0.013 45.131 45.100 0.073 0.000 0.902 57 G HN 0.970 nan 8.290 nan 0.000 0.500 58 A N -0.869 122.010 122.820 0.099 0.000 2.425 58 A HA 0.839 5.174 4.320 0.025 0.000 0.249 58 A C 1.199 178.809 177.584 0.044 0.000 1.084 58 A CA 1.402 53.492 52.037 0.087 0.000 0.781 58 A CB 0.482 19.551 19.000 0.116 0.000 1.019 58 A HN 2.031 nan 8.150 nan 0.000 0.490 59 R N 0.382 120.892 120.500 0.016 0.000 2.572 59 R HA 0.566 4.922 4.340 0.025 0.000 0.370 59 R C 0.304 176.595 176.300 -0.016 0.000 1.005 59 R CA 1.049 57.152 56.100 0.004 0.000 1.146 59 R CB -1.047 29.255 30.300 0.003 0.000 1.390 59 R HN 1.380 nan 8.270 nan 0.000 0.553 60 E N -0.601 119.581 120.200 -0.031 0.000 2.212 60 E HA 0.599 4.964 4.350 0.025 0.000 0.270 60 E C 1.020 177.608 176.600 -0.021 0.000 0.956 60 E CA 0.139 56.505 56.400 -0.058 0.000 0.825 60 E CB 0.712 30.324 29.700 -0.148 0.000 1.167 60 E HN 0.637 nan 8.360 nan 0.000 0.400 61 E N 1.651 121.839 120.200 -0.020 0.000 2.013 61 E HA -0.065 4.301 4.350 0.025 0.000 0.202 61 E C -0.554 176.063 176.600 0.028 0.000 1.018 61 E CA 1.562 57.963 56.400 0.002 0.000 0.834 61 E CB -1.671 28.026 29.700 -0.005 0.000 0.770 61 E HN 0.675 nan 8.360 nan 0.000 0.459 62 P HA 0.200 nan 4.420 nan 0.000 0.280 62 P C 0.132 177.521 177.300 0.148 0.000 1.386 62 P CA 0.641 63.798 63.100 0.095 0.000 0.899 62 P CB 1.178 32.944 31.700 0.110 0.000 1.098 63 S N 1.958 117.744 115.700 0.143 0.000 2.488 63 S HA -0.044 4.441 4.470 0.025 0.000 0.246 63 S C 0.789 175.582 174.600 0.321 0.000 0.992 63 S CA 0.514 58.831 58.200 0.195 0.000 0.963 63 S CB -0.816 62.465 63.200 0.135 0.000 0.754 63 S HN 0.678 nan 8.310 nan 0.000 0.519 64 S N -0.171 115.715 115.700 0.311 0.000 2.595 64 S HA 0.695 5.180 4.470 0.025 0.000 0.270 64 S C -1.170 173.641 174.600 0.351 0.000 1.145 64 S CA -1.174 57.209 58.200 0.304 0.000 0.825 64 S CB 0.896 64.167 63.200 0.119 0.000 1.107 64 S HN 0.919 nan 8.310 nan 0.000 0.461 65 F N -0.788 119.272 119.950 0.182 0.000 2.628 65 F HA 0.957 5.499 4.527 0.024 0.000 0.309 65 F C -0.668 175.216 175.800 0.139 0.000 1.108 65 F CA -0.850 57.237 58.000 0.145 0.000 0.971 65 F CB 0.899 39.991 39.000 0.153 0.000 1.279 65 F HN 0.996 nan 8.300 nan 0.000 0.441 66 A N 1.845 124.803 122.820 0.231 0.000 2.299 66 A HA 0.957 5.292 4.320 0.025 0.000 0.332 66 A C -0.660 177.096 177.584 0.286 0.000 1.131 66 A CA -0.189 51.942 52.037 0.156 0.000 0.844 66 A CB 1.225 20.289 19.000 0.107 0.000 1.251 66 A HN 1.549 nan 8.150 nan 0.000 0.486 67 S N -0.749 115.106 115.700 0.258 0.000 2.588 67 S HA 0.830 5.315 4.470 0.025 0.000 0.275 67 S C -0.832 173.773 174.600 0.008 0.000 1.130 67 S CA -0.484 57.859 58.200 0.238 0.000 0.855 67 S CB 1.126 64.544 63.200 0.362 0.000 1.116 67 S HN 1.724 nan 8.310 nan 0.000 0.472 68 Y N -1.176 118.815 120.300 -0.514 0.000 2.715 68 Y HA 0.971 5.536 4.550 0.025 0.000 0.331 68 Y C -0.049 175.049 175.900 -1.337 0.000 1.197 68 Y CA -0.493 56.961 58.100 -1.078 0.000 1.079 68 Y CB 0.891 39.047 38.460 -0.507 0.000 1.298 68 Y HN 1.358 nan 8.280 nan 0.000 0.477 69 G N -0.093 107.757 108.800 -1.582 0.000 2.333 69 G HA2 0.433 4.409 3.960 0.025 0.000 0.288 69 G HA3 0.433 4.409 3.960 0.025 0.000 0.288 69 G C -1.376 173.271 174.900 -0.422 0.000 1.286 69 G CA -0.402 44.184 45.100 -0.857 0.000 0.865 69 G HN 1.198 nan 8.290 nan 0.000 0.506 70 T N -1.236 113.430 114.554 0.187 0.000 2.952 70 T HA 0.793 5.158 4.350 0.025 0.000 0.286 70 T C -0.479 174.584 174.700 0.605 0.000 1.024 70 T CA -0.464 61.813 62.100 0.295 0.000 1.029 70 T CB 1.919 70.826 68.868 0.066 0.000 1.094 70 T HN 1.471 nan 8.240 nan 0.000 0.515 71 W N -0.123 121.394 121.300 0.362 0.000 3.022 71 W HA 0.766 5.441 4.660 0.026 0.000 0.335 71 W C -1.575 175.009 176.519 0.108 0.000 1.133 71 W CA -1.873 55.584 57.345 0.188 0.000 1.219 71 W CB 1.227 30.758 29.460 0.117 0.000 1.409 71 W HN 0.974 nan 8.180 nan 0.000 0.507 72 A N 4.297 127.247 122.820 0.216 0.000 2.355 72 A HA 0.893 5.228 4.320 0.025 0.000 0.317 72 A C -0.796 176.945 177.584 0.262 0.000 1.094 72 A CA -1.183 50.916 52.037 0.104 0.000 0.764 72 A CB 1.404 20.430 19.000 0.043 0.000 1.230 72 A HN 0.687 nan 8.150 nan 0.000 0.448 73 R N 1.398 122.059 120.500 0.267 0.000 2.513 73 R HA 0.692 5.047 4.340 0.025 0.000 0.301 73 R C -0.445 175.946 176.300 0.153 0.000 0.968 73 R CA -0.389 55.860 56.100 0.248 0.000 0.872 73 R CB 1.251 31.752 30.300 0.335 0.000 1.177 73 R HN 0.452 nan 8.270 nan 0.000 0.444 74 T N 1.219 115.842 114.554 0.115 0.000 3.367 74 T HA 0.288 4.653 4.350 0.025 0.000 0.330 74 T C 1.775 176.520 174.700 0.076 0.000 1.269 74 T CA 0.160 62.309 62.100 0.082 0.000 0.912 74 T CB 0.208 69.116 68.868 0.067 0.000 2.087 74 T HN 0.679 nan 8.240 nan 0.000 0.562 75 A N 0.722 123.576 122.820 0.056 0.000 1.844 75 A HA -0.162 4.173 4.320 0.025 0.000 0.214 75 A C 1.933 179.548 177.584 0.052 0.000 1.217 75 A CA 2.593 54.660 52.037 0.049 0.000 0.644 75 A CB -1.074 17.946 19.000 0.034 0.000 0.850 75 A HN 0.825 nan 8.150 nan 0.000 0.456 76 D N -2.120 118.305 120.400 0.041 0.000 2.422 76 D HA 0.100 4.756 4.640 0.025 0.000 0.218 76 D C 0.416 176.736 176.300 0.033 0.000 1.047 76 D CA 0.010 54.031 54.000 0.035 0.000 0.885 76 D CB 0.112 40.925 40.800 0.022 0.000 1.035 76 D HN 0.124 nan 8.370 nan 0.000 0.502 77 K N 0.323 120.748 120.400 0.042 0.000 2.187 77 K HA 0.349 4.684 4.320 0.025 0.000 0.247 77 K C -0.393 176.252 176.600 0.076 0.000 1.019 77 K CA -0.418 55.902 56.287 0.055 0.000 0.893 77 K CB 0.943 33.481 32.500 0.063 0.000 1.025 77 K HN 0.073 nan 8.250 nan 0.000 0.500 78 L N 0.097 121.378 121.223 0.096 0.000 2.543 78 L HA 0.275 4.630 4.340 0.025 0.000 0.265 78 L C -1.658 175.290 176.870 0.130 0.000 0.945 78 L CA -0.523 54.376 54.840 0.098 0.000 0.869 78 L CB 2.194 44.237 42.059 -0.026 0.000 1.294 78 L HN 0.270 nan 8.230 nan 0.000 0.405 79 V N 5.908 125.898 119.914 0.126 0.000 2.378 79 V HA 0.482 4.617 4.120 0.025 0.000 0.288 79 V C -0.678 175.418 176.094 0.003 0.000 1.016 79 V CA -0.522 61.810 62.300 0.052 0.000 0.840 79 V CB 1.544 33.427 31.823 0.099 0.000 0.994 79 V HN 0.482 nan 8.190 nan 0.000 0.431 80 L N 4.791 125.925 121.223 -0.149 0.000 2.257 80 L HA 0.528 4.883 4.340 0.025 0.000 0.290 80 L C 0.556 177.398 176.870 -0.046 0.000 1.044 80 L CA 0.423 55.121 54.840 -0.236 0.000 0.810 80 L CB 1.532 43.124 42.059 -0.778 0.000 1.193 80 L HN 0.630 nan 8.230 nan 0.000 0.425 81 T N 2.222 116.913 114.554 0.229 0.000 2.770 81 T HA 0.370 4.735 4.350 0.025 0.000 0.297 81 T C -0.113 174.835 174.700 0.413 0.000 0.997 81 T CA -0.809 61.424 62.100 0.221 0.000 0.949 81 T CB 0.761 69.713 68.868 0.140 0.000 0.941 81 T HN 0.579 nan 8.240 nan 0.000 0.457 82 D N 1.812 122.425 120.400 0.356 0.000 2.414 82 D HA 0.080 4.736 4.640 0.025 0.000 0.259 82 D C 1.598 177.825 176.300 -0.121 0.000 1.269 82 D CA -0.551 53.587 54.000 0.231 0.000 1.028 82 D CB 0.210 41.177 40.800 0.278 0.000 1.093 82 D HN 0.351 nan 8.370 nan 0.000 0.545 83 S N -1.119 114.328 115.700 -0.422 0.000 2.493 83 S HA -0.183 4.303 4.470 0.025 0.000 0.243 83 S C 0.953 175.445 174.600 -0.180 0.000 0.991 83 S CA 0.770 58.684 58.200 -0.477 0.000 0.957 83 S CB -0.481 62.269 63.200 -0.751 0.000 0.756 83 S HN 0.528 nan 8.310 nan 0.000 0.521 84 K N -0.117 120.227 120.400 -0.093 0.000 2.438 84 K HA 0.356 4.692 4.320 0.025 0.000 0.205 84 K C 1.060 177.655 176.600 -0.009 0.000 1.033 84 K CA 0.252 56.518 56.287 -0.036 0.000 1.089 84 K CB 0.557 33.048 32.500 -0.016 0.000 0.857 84 K HN 0.416 nan 8.250 nan 0.000 0.522 85 G N 1.729 110.528 108.800 -0.003 0.000 2.179 85 G HA2 -0.226 3.750 3.960 0.025 0.000 0.260 85 G HA3 -0.226 3.750 3.960 0.025 0.000 0.260 85 G C -0.265 174.651 174.900 0.027 0.000 0.977 85 G CA -0.076 45.034 45.100 0.017 0.000 0.641 85 G HN 0.254 nan 8.290 nan 0.000 0.533 86 E N 1.369 121.589 120.200 0.034 0.000 2.257 86 E HA 0.345 4.710 4.350 0.025 0.000 0.278 86 E C 0.615 177.222 176.600 0.012 0.000 1.049 86 E CA 0.220 56.638 56.400 0.030 0.000 0.876 86 E CB 0.886 30.612 29.700 0.044 0.000 1.035 86 E HN 0.517 nan 8.360 nan 0.000 0.419 87 K N 1.104 121.473 120.400 -0.052 0.000 2.106 87 K HA 0.517 4.852 4.320 0.025 0.000 0.246 87 K C -0.045 176.306 176.600 -0.414 0.000 0.987 87 K CA -0.602 55.558 56.287 -0.211 0.000 0.904 87 K CB 1.189 33.546 32.500 -0.237 0.000 1.071 87 K HN 0.564 nan 8.250 nan 0.000 0.453 88 S N 0.210 115.488 115.700 -0.703 0.000 2.570 88 S HA 0.569 5.054 4.470 0.025 0.000 0.270 88 S C -1.583 172.465 174.600 -0.920 0.000 1.149 88 S CA -1.091 56.676 58.200 -0.722 0.000 0.837 88 S CB 0.544 63.562 63.200 -0.304 0.000 1.124 88 S HN 0.485 nan 8.310 nan 0.000 0.465 89 Y N -0.458 119.688 120.300 -0.256 0.000 2.477 89 Y HA 0.778 5.343 4.550 0.024 0.000 0.347 89 Y C -1.113 174.523 175.900 -0.440 0.000 0.981 89 Y CA -1.096 56.884 58.100 -0.200 0.000 1.033 89 Y CB 1.154 39.531 38.460 -0.139 0.000 1.245 89 Y HN 0.761 nan 8.280 nan 0.000 0.455 90 Y N 0.236 120.510 120.300 -0.042 0.000 2.553 90 Y HA 0.649 5.215 4.550 0.026 0.000 0.347 90 Y C -0.495 175.332 175.900 -0.121 0.000 1.019 90 Y CA -1.523 56.490 58.100 -0.145 0.000 1.032 90 Y CB 2.412 40.686 38.460 -0.310 0.000 1.284 90 Y HN 0.524 nan 8.280 nan 0.000 0.466 91 R N 1.539 122.050 120.500 0.019 0.000 2.409 91 R HA 0.832 5.187 4.340 0.025 0.000 0.313 91 R C -1.453 174.815 176.300 -0.053 0.000 0.953 91 R CA -0.702 55.389 56.100 -0.015 0.000 0.849 91 R CB 0.981 31.268 30.300 -0.022 0.000 1.171 91 R HN 0.840 nan 8.270 nan 0.000 0.458 92 A N 3.555 126.338 122.820 -0.061 0.000 2.391 92 A HA 0.447 4.782 4.320 0.025 0.000 0.316 92 A C -0.105 177.484 177.584 0.009 0.000 1.381 92 A CA -0.487 51.513 52.037 -0.062 0.000 0.998 92 A CB 0.328 19.299 19.000 -0.047 0.000 1.147 92 A HN 0.786 nan 8.150 nan 0.000 0.545 93 K N 1.918 122.325 120.400 0.011 0.000 2.290 93 K HA 0.604 4.939 4.320 0.025 0.000 0.250 93 K C 1.040 177.668 176.600 0.047 0.000 1.092 93 K CA 0.384 56.686 56.287 0.026 0.000 1.006 93 K CB -0.241 32.266 32.500 0.012 0.000 1.549 93 K HN 2.582 nan 8.250 nan 0.000 0.436 94 G N 0.945 109.783 108.800 0.063 0.000 2.742 94 G HA2 -0.258 3.717 3.960 0.025 0.000 0.255 94 G HA3 -0.258 3.717 3.960 0.025 0.000 0.255 94 G C 0.504 175.468 174.900 0.107 0.000 1.322 94 G CA 0.283 45.423 45.100 0.067 0.000 0.967 94 G HN 0.546 nan 8.290 nan 0.000 0.556 95 D N 2.137 122.599 120.400 0.103 0.000 2.349 95 D HA 0.468 5.123 4.640 0.025 0.000 0.214 95 D C 1.221 177.668 176.300 0.246 0.000 1.063 95 D CA 0.945 55.027 54.000 0.137 0.000 0.847 95 D CB 0.504 41.339 40.800 0.058 0.000 0.933 95 D HN 0.773 nan 8.370 nan 0.000 0.513 96 A N 0.868 123.790 122.820 0.170 0.000 2.303 96 A HA 0.575 4.911 4.320 0.025 0.000 0.317 96 A C -0.458 177.131 177.584 0.009 0.000 1.149 96 A CA -0.402 51.703 52.037 0.113 0.000 0.822 96 A CB 1.026 20.055 19.000 0.049 0.000 1.131 96 A HN 0.183 nan 8.150 nan 0.000 0.493 97 L N 2.437 123.560 121.223 -0.168 0.000 2.342 97 L HA 0.367 4.722 4.340 0.025 0.000 0.276 97 L C -0.219 176.564 176.870 -0.145 0.000 0.997 97 L CA -0.154 54.438 54.840 -0.413 0.000 0.838 97 L CB 1.236 42.612 42.059 -1.138 0.000 1.224 97 L HN 0.935 nan 8.230 nan 0.000 0.416 101 D N -0.302 120.019 120.400 -0.131 0.000 2.432 101 D HA 0.242 4.897 4.640 0.025 0.000 0.258 101 D C 0.794 176.838 176.300 -0.427 0.000 1.146 101 D CA -0.795 53.114 54.000 -0.152 0.000 1.015 101 D CB 0.696 41.421 40.800 -0.126 0.000 1.107 101 D HN 0.633 nan 8.370 nan 0.000 0.529 102 R N -0.382 119.740 120.500 -0.631 0.000 2.285 102 R HA -0.086 4.269 4.340 0.025 0.000 0.213 102 R C 0.536 176.524 176.300 -0.521 0.000 1.068 102 R CA 0.989 56.452 56.100 -1.060 0.000 1.004 102 R CB -0.410 29.416 30.300 -0.789 0.000 0.873 102 R HN 0.333 nan 8.270 nan 0.000 0.467 103 E N 0.285 120.299 120.200 -0.310 0.000 2.435 103 E HA 0.090 4.456 4.350 0.025 0.000 0.195 103 E C 1.044 177.545 176.600 -0.165 0.000 1.029 103 E CA 0.923 57.208 56.400 -0.193 0.000 0.865 103 E CB 0.523 30.144 29.700 -0.131 0.000 0.833 103 E HN 0.638 nan 8.360 nan 0.000 0.510 104 G N 0.495 109.180 108.800 -0.192 0.000 2.179 104 G HA2 -0.259 3.716 3.960 0.025 0.000 0.220 104 G HA3 -0.259 3.716 3.960 0.025 0.000 0.220 104 G C -0.167 174.672 174.900 -0.102 0.000 0.990 104 G CA -0.190 44.831 45.100 -0.132 0.000 0.646 104 G HN 0.324 nan 8.290 nan 0.000 0.517 105 N N 2.502 121.138 118.700 -0.106 0.000 2.530 105 N HA 0.503 5.258 4.740 0.025 0.000 0.277 105 N C -2.455 173.002 175.510 -0.088 0.000 1.168 105 N CA -1.202 51.799 53.050 -0.083 0.000 0.979 105 N CB 1.588 40.030 38.487 -0.076 0.000 1.141 105 N HN 0.159 nan 8.380 nan 0.000 0.459 106 P HA 0.112 nan 4.420 nan 0.000 0.279 106 P C -0.506 176.746 177.300 -0.081 0.000 1.239 106 P CA -0.321 62.731 63.100 -0.081 0.000 0.789 106 P CB 0.803 32.465 31.700 -0.063 0.000 0.933 107 I N 0.600 121.113 120.570 -0.095 0.000 2.474 107 I HA 0.477 4.663 4.170 0.025 0.000 0.287 107 I C -0.351 175.717 176.117 -0.082 0.000 1.048 107 I CA -0.410 60.838 61.300 -0.086 0.000 1.383 107 I CB 0.688 38.632 38.000 -0.094 0.000 1.412 107 I HN 0.297 nan 8.210 nan 0.000 0.531 108 E N 3.999 124.152 120.200 -0.078 0.000 2.433 108 E HA 0.683 5.048 4.350 0.025 0.000 0.278 108 E C -1.548 174.989 176.600 -0.105 0.000 0.976 108 E CA -0.948 55.400 56.400 -0.086 0.000 0.793 108 E CB 1.790 31.450 29.700 -0.066 0.000 1.311 108 E HN 0.573 nan 8.360 nan 0.000 0.460 109 S N 0.730 116.341 115.700 -0.149 0.000 2.548 109 S HA 0.425 4.910 4.470 0.025 0.000 0.286 109 S C -1.106 173.365 174.600 -0.214 0.000 1.098 109 S CA -1.063 57.018 58.200 -0.198 0.000 0.930 109 S CB 1.304 64.329 63.200 -0.291 0.000 1.070 109 S HN 0.423 nan 8.310 nan 0.000 0.480 110 Q N 1.548 121.251 119.800 -0.161 0.000 2.267 110 Q HA 0.438 4.793 4.340 0.025 0.000 0.255 110 Q C -1.101 174.837 176.000 -0.103 0.000 0.923 110 Q CA 0.202 55.952 55.803 -0.088 0.000 0.925 110 Q CB 0.970 29.689 28.738 -0.031 0.000 1.195 110 Q HN 0.627 nan 8.270 nan 0.000 0.417 111 F N 1.562 121.456 119.950 -0.093 0.000 2.425 111 F HA 0.314 4.842 4.527 0.002 0.000 0.331 111 F C 0.760 176.399 175.800 -0.268 0.000 1.085 111 F CA -0.610 57.279 58.000 -0.185 0.000 1.028 111 F CB 1.591 40.453 39.000 -0.231 0.000 1.177 111 F HN 0.491 nan 8.300 nan 0.000 0.487 112 N N 1.007 119.701 118.700 -0.011 0.000 2.563 112 N HA 0.391 5.147 4.740 0.025 0.000 0.288 112 N C -1.875 173.317 175.510 -0.529 0.000 1.246 112 N CA -0.738 52.217 53.050 -0.158 0.000 0.946 112 N CB 1.298 39.776 38.487 -0.015 0.000 1.213 112 N HN 0.441 nan 8.380 nan 0.000 0.578 113 Y N 0.102 120.409 120.300 0.011 0.000 2.563 113 Y HA 0.233 4.799 4.550 0.026 0.000 0.351 113 Y C -0.447 175.446 175.900 -0.011 0.000 1.087 113 Y CA -0.762 57.324 58.100 -0.024 0.000 1.272 113 Y CB 1.320 39.766 38.460 -0.024 0.000 1.095 113 Y HN 0.378 nan 8.280 nan 0.000 0.620 114 T N 0.610 115.207 114.554 0.071 0.000 2.861 114 T HA 0.695 5.060 4.350 0.025 0.000 0.287 114 T C -0.798 173.924 174.700 0.036 0.000 1.003 114 T CA -0.792 61.341 62.100 0.054 0.000 0.977 114 T CB 0.997 69.886 68.868 0.035 0.000 0.996 114 T HN 0.367 nan 8.240 nan 0.000 0.448 115 L N 2.493 123.736 121.223 0.034 0.000 2.281 115 L HA 0.641 4.997 4.340 0.025 0.000 0.285 115 L C 0.996 177.876 176.870 0.016 0.000 1.074 115 L CA -0.709 54.145 54.840 0.022 0.000 0.817 115 L CB 0.232 42.303 42.059 0.020 0.000 1.168 115 L HN 0.989 nan 8.230 nan 0.000 0.434 116 E N 2.740 122.948 120.200 0.012 0.000 2.283 116 E HA 0.626 4.992 4.350 0.025 0.000 0.278 116 E C 0.248 176.854 176.600 0.009 0.000 1.027 116 E CA -0.369 56.037 56.400 0.011 0.000 0.843 116 E CB 1.399 31.105 29.700 0.010 0.000 1.062 116 E HN 0.780 nan 8.360 nan 0.000 0.401 117 A N 0.847 123.673 122.820 0.009 0.000 2.567 117 A HA 0.547 4.882 4.320 0.025 0.000 0.240 117 A C 0.613 178.202 177.584 0.007 0.000 1.053 117 A CA 0.907 52.949 52.037 0.007 0.000 0.755 117 A CB -0.536 18.468 19.000 0.007 0.000 0.978 117 A HN 2.010 nan 8.150 nan 0.000 0.507 118 A N 1.932 124.755 122.820 0.005 0.000 2.599 118 A HA 0.706 5.041 4.320 0.025 0.000 0.290 118 A C -0.944 176.642 177.584 0.004 0.000 1.101 118 A CA -0.551 51.489 52.037 0.005 0.000 0.674 118 A CB 1.183 20.186 19.000 0.005 0.000 1.277 118 A HN 0.919 nan 8.150 nan 0.000 0.419 119 Q N 0.555 120.358 119.800 0.004 0.000 2.325 119 Q HA 0.699 5.054 4.340 0.025 0.000 0.270 119 Q C -0.794 175.209 176.000 0.004 0.000 1.020 119 Q CA 0.109 55.914 55.803 0.004 0.000 0.785 119 Q CB 1.526 30.267 28.738 0.005 0.000 1.259 119 Q HN 1.296 nan 8.270 nan 0.000 0.452 120 S N 1.127 116.829 115.700 0.004 0.000 2.607 120 S HA 0.786 5.271 4.470 0.025 0.000 0.273 120 S C -0.713 173.890 174.600 0.006 0.000 1.148 120 S CA -0.705 57.498 58.200 0.004 0.000 0.833 120 S CB 0.908 64.110 63.200 0.003 0.000 1.130 120 S HN 0.661 nan 8.310 nan 0.000 0.470 121 S N 0.947 116.652 115.700 0.008 0.000 2.585 121 S HA 0.492 4.977 4.470 0.025 0.000 0.273 121 S C 0.271 174.883 174.600 0.018 0.000 1.339 121 S CA -0.898 57.310 58.200 0.014 0.000 1.028 121 S CB -0.281 62.928 63.200 0.015 0.000 0.906 121 S HN 0.678 nan 8.310 nan 0.000 0.528 122 L N 2.958 124.200 121.223 0.031 0.000 2.543 122 L HA 0.154 4.509 4.340 0.025 0.000 0.285 122 L C -0.999 175.903 176.870 0.054 0.000 1.236 122 L CA -1.232 53.637 54.840 0.048 0.000 0.871 122 L CB -0.467 41.640 42.059 0.081 0.000 1.121 122 L HN 0.661 nan 8.230 nan 0.000 0.501 129 L N 1.840 123.086 121.223 0.038 0.000 2.401 129 L HA 0.844 5.199 4.340 0.025 0.000 0.266 129 L C -0.331 176.728 176.870 0.314 0.000 0.991 129 L CA -0.730 54.205 54.840 0.158 0.000 0.818 129 L CB 2.025 44.106 42.059 0.038 0.000 1.321 129 L HN 0.393 nan 8.230 nan 0.000 0.413 130 R N 0.588 121.310 120.500 0.371 0.000 2.393 130 R HA 0.854 5.210 4.340 0.025 0.000 0.315 130 R C -0.405 176.007 176.300 0.187 0.000 0.952 130 R CA -0.284 55.981 56.100 0.276 0.000 0.842 130 R CB 1.745 32.139 30.300 0.155 0.000 1.163 130 R HN 0.843 nan 8.270 nan 0.000 0.450 134 F N 8.119 127.540 119.950 -0.880 0.000 2.607 134 F HA 0.580 5.122 4.527 0.025 0.000 0.322 134 F C -2.114 173.236 175.800 -0.750 0.000 1.176 134 F CA -0.621 56.933 58.000 -0.743 0.000 0.977 134 F CB 0.902 39.735 39.000 -0.278 0.000 1.242 134 F HN 0.566 nan 8.300 nan 0.000 0.465 138 D N -0.445 119.796 120.400 -0.266 0.000 2.792 138 D HA -0.113 4.542 4.640 0.025 0.000 0.231 138 D C 0.315 176.683 176.300 0.113 0.000 1.160 138 D CA 1.894 55.953 54.000 0.097 0.000 0.697 138 D CB -0.758 40.107 40.800 0.108 0.000 1.070 138 D HN 1.548 nan 8.370 nan 0.000 0.426 139 A N -0.127 122.635 122.820 -0.097 0.000 2.357 139 A HA 0.777 5.113 4.320 0.025 0.000 0.295 139 A C -0.221 177.397 177.584 0.057 0.000 1.121 139 A CA -0.000 52.048 52.037 0.018 0.000 0.742 139 A CB 1.564 20.541 19.000 -0.039 0.000 1.181 139 A HN 0.404 nan 8.150 nan 0.000 0.454 140 A N 2.334 125.268 122.820 0.191 0.000 2.317 140 A HA 0.880 5.215 4.320 0.025 0.000 0.327 140 A C 0.305 177.892 177.584 0.004 0.000 1.178 140 A CA 0.029 52.105 52.037 0.064 0.000 0.817 140 A CB 0.596 19.699 19.000 0.172 0.000 1.189 140 A HN 1.461 nan 8.150 nan 0.000 0.489 141 T N -1.416 113.080 114.554 -0.098 0.000 2.916 141 T HA 0.724 5.089 4.350 0.025 0.000 0.292 141 T C -0.992 173.777 174.700 0.116 0.000 1.055 141 T CA -0.481 61.658 62.100 0.065 0.000 1.009 141 T CB 1.432 70.353 68.868 0.088 0.000 1.118 141 T HN 0.880 nan 8.240 nan 0.000 0.497 142 F N 1.190 121.181 119.950 0.068 0.000 2.745 142 F HA 0.456 4.998 4.527 0.025 0.000 0.343 142 F C -0.607 175.218 175.800 0.041 0.000 1.196 142 F CA -0.404 57.679 58.000 0.140 0.000 1.021 142 F CB 1.519 40.695 39.000 0.294 0.000 1.297 142 F HN 0.686 nan 8.300 nan 0.000 0.486 143 T N 4.506 118.949 114.554 -0.185 0.000 2.723 143 T HA 0.085 4.450 4.350 0.025 0.000 0.297 143 T C -0.519 173.984 174.700 -0.327 0.000 0.925 143 T CA -0.051 61.914 62.100 -0.226 0.000 1.030 143 T CB 0.255 69.013 68.868 -0.184 0.000 0.905 143 T HN 0.623 nan 8.240 nan 0.000 0.502 144 D N 2.316 122.641 120.400 -0.125 0.000 2.358 144 D HA 0.098 4.753 4.640 0.025 0.000 0.258 144 D C 1.071 177.387 176.300 0.028 0.000 1.223 144 D CA -0.450 53.615 54.000 0.107 0.000 0.886 144 D CB 0.430 41.533 40.800 0.506 0.000 1.120 144 D HN 0.483 nan 8.370 nan 0.000 0.482 145 c N 3.774 122.378 118.600 0.006 0.000 2.398 145 c HA -0.195 4.391 4.570 0.025 0.000 0.276 145 c C 2.683 176.804 174.090 0.051 0.000 1.222 145 c CA 1.146 57.483 56.329 0.012 0.000 1.746 145 c CB -1.315 41.209 42.510 0.024 0.000 2.039 145 c HN 0.878 nan 8.230 nan 0.000 0.470 146 A N 0.351 123.234 122.820 0.106 0.000 1.877 146 A HA -0.194 4.141 4.320 0.025 0.000 0.216 146 A C 2.216 179.855 177.584 0.091 0.000 1.186 146 A CA 2.758 54.858 52.037 0.105 0.000 0.620 146 A CB -0.941 18.143 19.000 0.141 0.000 0.822 146 A HN 0.687 nan 8.150 nan 0.000 0.443 147 T N -5.586 109.037 114.554 0.115 0.000 3.054 147 T HA 0.430 4.795 4.350 0.025 0.000 0.255 147 T C 1.474 176.189 174.700 0.025 0.000 1.035 147 T CA 1.028 63.178 62.100 0.084 0.000 0.941 147 T CB 0.360 69.311 68.868 0.137 0.000 1.026 147 T HN 1.744 nan 8.240 nan 0.000 0.533 148 G N 2.024 110.823 108.800 -0.002 0.000 2.322 148 G HA2 -0.294 3.681 3.960 0.025 0.000 0.264 148 G HA3 -0.294 3.681 3.960 0.025 0.000 0.264 148 G C 0.271 175.103 174.900 -0.112 0.000 0.992 148 G CA 0.493 45.562 45.100 -0.052 0.000 0.624 148 G HN 0.627 nan 8.290 nan 0.000 0.543 149 K N 0.362 120.679 120.400 -0.138 0.000 2.319 149 K HA 0.365 4.701 4.320 0.025 0.000 0.265 149 K C 0.494 176.766 176.600 -0.546 0.000 1.000 149 K CA -0.317 55.814 56.287 -0.261 0.000 0.943 149 K CB 0.761 33.151 32.500 -0.184 0.000 0.950 149 K HN 0.379 nan 8.250 nan 0.000 0.485 150 R N 2.934 123.132 120.500 -0.504 0.000 2.451 150 R HA 0.256 4.611 4.340 0.025 0.000 0.307 150 R C -0.976 175.106 176.300 -0.363 0.000 0.965 150 R CA -0.336 55.479 56.100 -0.475 0.000 0.865 150 R CB 0.260 30.443 30.300 -0.195 0.000 1.174 150 R HN 0.402 nan 8.270 nan 0.000 0.455 154 A N 3.552 126.373 122.820 0.002 0.000 2.584 154 A HA 0.257 4.593 4.320 0.025 0.000 0.239 154 A C 0.517 178.113 177.584 0.020 0.000 1.043 154 A CA 0.512 52.548 52.037 -0.001 0.000 0.756 154 A CB -0.331 18.636 19.000 -0.055 0.000 0.963 154 A HN 0.952 nan 8.150 nan 0.000 0.511 155 N N 2.118 120.840 118.700 0.037 0.000 2.356 155 N HA 0.093 4.848 4.740 0.025 0.000 0.252 155 N C -0.036 175.465 175.510 -0.015 0.000 1.241 155 N CA 0.789 53.855 53.050 0.026 0.000 0.861 155 N CB 0.237 38.751 38.487 0.044 0.000 1.075 155 N HN 0.691 nan 8.380 nan 0.000 0.461 156 N N 1.186 119.856 118.700 -0.049 0.000 2.629 156 N HA 0.197 4.952 4.740 0.025 0.000 0.277 156 N C 0.164 175.622 175.510 -0.087 0.000 1.188 156 N CA -0.274 52.740 53.050 -0.059 0.000 0.835 156 N CB 1.072 39.523 38.487 -0.061 0.000 1.420 156 N HN 0.457 nan 8.380 nan 0.000 0.542 157 A N 2.960 125.738 122.820 -0.071 0.000 1.873 157 A HA -0.279 4.056 4.320 0.025 0.000 0.219 157 A C 1.773 179.314 177.584 -0.071 0.000 1.269 157 A CA 2.214 54.208 52.037 -0.072 0.000 0.671 157 A CB -0.731 18.245 19.000 -0.039 0.000 0.842 157 A HN 0.748 nan 8.150 nan 0.000 0.460 158 E N -0.613 119.558 120.200 -0.048 0.000 2.070 158 E HA -0.194 4.172 4.350 0.025 0.000 0.197 158 E C 1.816 178.402 176.600 -0.024 0.000 1.004 158 E CA 1.515 57.895 56.400 -0.034 0.000 0.805 158 E CB -0.535 29.148 29.700 -0.028 0.000 0.744 158 E HN 0.441 nan 8.360 nan 0.000 0.451 159 L N 1.006 122.205 121.223 -0.040 0.000 1.989 159 L HA -0.196 4.159 4.340 0.025 0.000 0.211 159 L C 2.019 178.889 176.870 0.001 0.000 1.071 159 L CA 2.183 57.013 54.840 -0.018 0.000 0.749 159 L CB -0.588 41.401 42.059 -0.116 0.000 0.890 159 L HN 0.155 nan 8.230 nan 0.000 0.431 160 E N -1.048 119.101 120.200 -0.084 0.000 2.118 160 E HA -0.224 4.141 4.350 0.025 0.000 0.195 160 E C 2.234 178.816 176.600 -0.031 0.000 0.992 160 E CA 1.261 57.589 56.400 -0.120 0.000 0.804 160 E CB -0.126 29.233 29.700 -0.569 0.000 0.741 160 E HN 0.458 nan 8.360 nan 0.000 0.458 161 R N 0.407 120.876 120.500 -0.053 0.000 2.070 161 R HA -0.084 4.272 4.340 0.025 0.000 0.232 161 R C 2.599 178.853 176.300 -0.076 0.000 1.138 161 R CA 1.547 57.619 56.100 -0.047 0.000 0.936 161 R CB -0.558 29.720 30.300 -0.036 0.000 0.839 161 R HN 0.054 nan 8.270 nan 0.000 0.429 162 S N 0.782 116.453 115.700 -0.048 0.000 2.372 162 S HA -0.253 4.232 4.470 0.025 0.000 0.227 162 S C 1.715 176.088 174.600 -0.378 0.000 1.044 162 S CA 1.810 59.966 58.200 -0.073 0.000 1.050 162 S CB -0.614 62.678 63.200 0.153 0.000 0.901 162 S HN 0.398 nan 8.310 nan 0.000 0.447 163 Y N 2.583 122.449 120.300 -0.723 0.000 2.053 163 Y HA -0.191 4.374 4.550 0.026 0.000 0.277 163 Y C 1.906 177.531 175.900 -0.459 0.000 1.159 163 Y CA 1.343 58.804 58.100 -1.064 0.000 1.125 163 Y CB -0.916 37.297 38.460 -0.411 0.000 0.969 163 Y HN 0.161 nan 8.280 nan 0.000 0.492 164 L N 0.294 121.191 121.223 -0.543 0.000 2.013 164 L HA -0.258 4.097 4.340 0.025 0.000 0.212 164 L C 2.761 179.413 176.870 -0.363 0.000 1.073 164 L CA 1.523 56.050 54.840 -0.521 0.000 0.753 164 L CB -1.172 40.753 42.059 -0.224 0.000 0.890 164 L HN 0.375 nan 8.230 nan 0.000 0.432 165 A N -0.619 122.048 122.820 -0.254 0.000 2.178 165 A HA 0.022 4.357 4.320 0.025 0.000 0.218 165 A C 2.228 179.712 177.584 -0.167 0.000 1.157 165 A CA 1.571 53.507 52.037 -0.168 0.000 0.689 165 A CB -0.461 18.473 19.000 -0.110 0.000 0.787 165 A HN 0.452 nan 8.150 nan 0.000 0.465 166 A N -0.034 122.636 122.820 -0.251 0.000 2.167 166 A HA 0.169 4.504 4.320 0.025 0.000 0.208 166 A C 1.865 179.360 177.584 -0.150 0.000 1.198 166 A CA 0.528 52.464 52.037 -0.169 0.000 0.863 166 A CB -0.089 18.805 19.000 -0.177 0.000 0.904 166 A HN 0.590 nan 8.150 nan 0.000 0.484 167 R N -0.396 119.943 120.500 -0.270 0.000 2.310 167 R HA 0.354 4.709 4.340 0.025 0.000 0.202 167 R C 1.263 177.486 176.300 -0.129 0.000 0.933 167 R CA 0.543 56.526 56.100 -0.195 0.000 1.054 167 R CB -0.703 29.375 30.300 -0.371 0.000 0.985 167 R HN 0.407 nan 8.270 nan 0.000 0.489 168 G N 0.894 109.619 108.800 -0.125 0.000 2.629 168 G HA2 -0.486 3.489 3.960 0.025 0.000 0.335 168 G HA3 -0.486 3.489 3.960 0.025 0.000 0.335 168 G C 0.411 175.270 174.900 -0.068 0.000 1.347 168 G CA 0.706 45.758 45.100 -0.080 0.000 0.979 168 G HN 0.845 nan 8.290 nan 0.000 0.534 169 H N -0.054 118.993 119.070 -0.039 0.000 3.220 169 H HA 0.622 5.193 4.556 0.025 0.000 0.225 169 H C 1.081 176.399 175.328 -0.016 0.000 1.869 169 H CA 1.242 57.274 56.048 -0.027 0.000 1.428 169 H CB -0.951 28.801 29.762 -0.016 0.000 1.792 169 H HN 1.958 nan 8.280 nan 0.000 0.595 170 S N -1.513 114.174 115.700 -0.022 0.000 2.580 170 S HA 0.515 5.000 4.470 0.025 0.000 0.281 170 S C -0.380 174.230 174.600 0.017 0.000 1.129 170 S CA -0.154 58.050 58.200 0.006 0.000 0.862 170 S CB 0.758 63.970 63.200 0.020 0.000 1.090 170 S HN 1.249 nan 8.310 nan 0.000 0.451 171 E N -0.296 119.947 120.200 0.071 0.000 2.464 171 E HA 0.621 4.986 4.350 0.025 0.000 0.260 171 E C -0.020 176.753 176.600 0.288 0.000 1.318 171 E CA -0.298 56.196 56.400 0.157 0.000 1.571 171 E CB -0.091 29.702 29.700 0.155 0.000 1.525 171 E HN 1.182 nan 8.360 nan 0.000 0.449 172 K N 1.819 122.374 120.400 0.258 0.000 2.267 172 K HA 0.798 5.133 4.320 0.025 0.000 0.246 172 K C -2.860 174.019 176.600 0.464 0.000 0.954 172 K CA -2.004 54.448 56.287 0.274 0.000 0.824 172 K CB 0.976 33.561 32.500 0.142 0.000 1.167 172 K HN 0.277 nan 8.250 nan 0.000 0.431 173 P HA 0.306 nan 4.420 nan 0.000 0.276 173 P C -0.706 176.813 177.300 0.366 0.000 1.230 173 P CA -0.229 63.131 63.100 0.434 0.000 0.776 173 P CB 0.949 32.752 31.700 0.172 0.000 0.888 174 V N 4.445 124.646 119.914 0.479 0.000 2.513 174 V HA 0.185 4.320 4.120 0.025 0.000 0.299 174 V C 0.733 177.073 176.094 0.410 0.000 1.035 174 V CA -1.065 61.496 62.300 0.436 0.000 0.889 174 V CB 1.585 33.715 31.823 0.512 0.000 0.988 174 V HN 0.463 nan 8.190 nan 0.000 0.440 175 L N 5.099 126.508 121.223 0.309 0.000 2.485 175 L HA 0.291 4.646 4.340 0.025 0.000 0.275 175 L C -0.469 176.559 176.870 0.264 0.000 1.207 175 L CA 0.906 55.889 54.840 0.238 0.000 0.855 175 L CB 0.232 42.438 42.059 0.245 0.000 1.114 175 L HN 0.629 nan 8.230 nan 0.000 0.485 176 L N 4.250 125.549 121.223 0.126 0.000 2.445 176 L HA 0.473 4.828 4.340 0.025 0.000 0.262 176 L C -1.214 175.677 176.870 0.035 0.000 0.974 176 L CA -0.351 54.426 54.840 -0.105 0.000 0.822 176 L CB 2.231 44.157 42.059 -0.222 0.000 1.339 176 L HN 0.700 nan 8.230 nan 0.000 0.409 177 S N 3.854 119.507 115.700 -0.079 0.000 2.594 177 S HA 0.667 5.152 4.470 0.025 0.000 0.322 177 S C -1.250 173.303 174.600 -0.078 0.000 1.085 177 S CA -0.370 57.856 58.200 0.044 0.000 1.116 177 S CB 1.135 64.424 63.200 0.148 0.000 0.979 177 S HN 0.524 nan 8.310 nan 0.000 0.465 178 V N 4.090 123.972 119.914 -0.054 0.000 3.078 178 V HA 0.618 4.753 4.120 0.025 0.000 0.311 178 V C -0.973 175.045 176.094 -0.126 0.000 1.138 178 V CA -0.803 61.413 62.300 -0.140 0.000 1.007 178 V CB 2.310 33.998 31.823 -0.226 0.000 1.045 178 V HN 0.930 nan 8.190 nan 0.000 0.432 179 E N 1.865 121.990 120.200 -0.124 0.000 2.266 179 E HA 0.696 5.061 4.350 0.025 0.000 0.277 179 E C -0.160 176.348 176.600 -0.154 0.000 1.018 179 E CA 0.119 56.455 56.400 -0.107 0.000 0.840 179 E CB 1.825 31.485 29.700 -0.067 0.000 1.082 179 E HN 1.057 nan 8.360 nan 0.000 0.395 180 G N 1.819 110.518 108.800 -0.167 0.000 2.506 180 G HA2 0.291 4.266 3.960 0.025 0.000 0.292 180 G HA3 0.291 4.266 3.960 0.025 0.000 0.292 180 G C -1.667 173.096 174.900 -0.228 0.000 1.425 180 G CA -0.774 44.182 45.100 -0.240 0.000 0.788 180 G HN 0.595 nan 8.290 nan 0.000 0.490 181 H N -1.148 117.711 119.070 -0.352 0.000 2.946 181 H HA 0.700 5.271 4.556 0.025 0.000 0.365 181 H C -1.583 173.485 175.328 -0.434 0.000 1.197 181 H CA -1.222 54.638 56.048 -0.314 0.000 1.131 181 H CB 1.475 31.156 29.762 -0.134 0.000 1.849 181 H HN 0.302 nan 8.280 nan 0.000 0.555 182 F N 0.450 120.333 119.950 -0.112 0.000 2.385 182 F HA 0.448 4.991 4.527 0.026 0.000 0.336 182 F C 1.136 176.902 175.800 -0.057 0.000 1.100 182 F CA 0.060 57.961 58.000 -0.164 0.000 1.116 182 F CB 1.956 40.857 39.000 -0.164 0.000 1.166 182 F HN 0.608 nan 8.300 nan 0.000 0.511 183 T N 3.267 117.871 114.554 0.084 0.000 2.865 183 T HA 0.633 4.999 4.350 0.025 0.000 0.294 183 T C -1.146 173.596 174.700 0.070 0.000 1.119 183 T CA -0.716 61.433 62.100 0.081 0.000 1.007 183 T CB 0.906 69.796 68.868 0.036 0.000 1.225 183 T HN 0.434 nan 8.240 nan 0.000 0.515 184 L N 2.695 123.953 121.223 0.059 0.000 2.289 184 L HA 0.634 4.989 4.340 0.025 0.000 0.285 184 L C 0.406 177.299 176.870 0.038 0.000 1.049 184 L CA -0.439 54.430 54.840 0.048 0.000 0.804 184 L CB 1.449 43.532 42.059 0.040 0.000 1.195 184 L HN 0.735 nan 8.230 nan 0.000 0.428 185 E N 0.754 120.977 120.200 0.039 0.000 2.449 185 E HA 0.507 4.873 4.350 0.025 0.000 0.254 185 E C 0.296 176.915 176.600 0.032 0.000 0.907 185 E CA -0.241 56.179 56.400 0.033 0.000 0.840 185 E CB 1.814 31.534 29.700 0.033 0.000 1.459 185 E HN 0.548 nan 8.360 nan 0.000 0.407 186 G N -0.157 108.661 108.800 0.030 0.000 2.632 186 G HA2 0.197 4.172 3.960 0.025 0.000 0.220 186 G HA3 0.197 4.172 3.960 0.025 0.000 0.220 186 G C -0.401 174.517 174.900 0.031 0.000 1.439 186 G CA 0.864 45.980 45.100 0.028 0.000 0.934 186 G HN 0.649 nan 8.290 nan 0.000 0.536 194 T N -1.402 113.176 114.554 0.040 0.000 2.916 194 T HA 0.493 4.858 4.350 0.025 0.000 0.298 194 T C -0.233 174.506 174.700 0.066 0.000 1.031 194 T CA -0.847 61.283 62.100 0.050 0.000 0.993 194 T CB 2.452 71.353 68.868 0.055 0.000 1.045 194 T HN 0.467 nan 8.240 nan 0.000 0.454 195 K N 1.718 122.163 120.400 0.074 0.000 2.527 195 K HA 0.364 4.699 4.320 0.025 0.000 0.278 195 K C -0.732 175.960 176.600 0.155 0.000 0.981 195 K CA -0.130 56.221 56.287 0.107 0.000 1.009 195 K CB 0.282 32.826 32.500 0.073 0.000 0.895 195 K HN 0.607 nan 8.250 nan 0.000 0.493 196 V N 5.305 125.318 119.914 0.164 0.000 3.048 196 V HA 0.314 4.449 4.120 0.025 0.000 0.303 196 V C -1.759 174.318 176.094 -0.028 0.000 1.214 196 V CA -1.117 61.248 62.300 0.109 0.000 0.984 196 V CB 1.919 33.773 31.823 0.052 0.000 1.054 196 V HN 0.712 nan 8.190 nan 0.000 0.430 197 L N 6.037 127.170 121.223 -0.150 0.000 2.281 197 L HA 0.844 5.199 4.340 0.025 0.000 0.285 197 L C 0.341 176.971 176.870 -0.400 0.000 1.074 197 L CA 0.609 55.148 54.840 -0.501 0.000 0.817 197 L CB 0.884 42.593 42.059 -0.583 0.000 1.168 197 L HN 0.933 nan 8.230 nan 0.000 0.434 198 A N 8.160 130.649 122.820 -0.551 0.000 2.271 198 A HA 0.746 5.081 4.320 0.025 0.000 0.317 198 A C -2.535 174.757 177.584 -0.486 0.000 1.245 198 A CA -1.509 50.239 52.037 -0.481 0.000 0.857 198 A CB 0.110 18.764 19.000 -0.577 0.000 1.175 198 A HN 0.595 nan 8.150 nan 0.000 0.512 199 P HA 0.168 nan 4.420 nan 0.000 0.272 199 P C -0.635 176.582 177.300 -0.138 0.000 1.223 199 P CA 0.094 63.054 63.100 -0.233 0.000 0.784 199 P CB 1.307 32.895 31.700 -0.187 0.000 0.923 200 D N -0.689 119.655 120.400 -0.093 0.000 2.500 200 D HA 0.067 4.723 4.640 0.025 0.000 0.218 200 D C 0.459 176.731 176.300 -0.047 0.000 1.140 200 D CA 0.613 54.599 54.000 -0.022 0.000 0.830 200 D CB 1.098 41.912 40.800 0.023 0.000 1.055 200 D HN 0.512 nan 8.370 nan 0.000 0.512 201 T N -2.318 112.190 114.554 -0.078 0.000 2.821 201 T HA 0.631 4.996 4.350 0.025 0.000 0.306 201 T C -0.499 174.141 174.700 -0.100 0.000 1.313 201 T CA -0.782 61.273 62.100 -0.076 0.000 1.012 201 T CB 2.302 71.128 68.868 -0.071 0.000 1.298 201 T HN -0.064 nan 8.240 nan 0.000 0.502 202 A N 0.580 123.348 122.820 -0.086 0.000 2.448 202 A HA 0.671 5.006 4.320 0.025 0.000 0.239 202 A C 0.996 178.489 177.584 -0.151 0.000 1.080 202 A CA 0.155 52.134 52.037 -0.097 0.000 0.779 202 A CB -0.677 18.283 19.000 -0.066 0.000 1.026 202 A HN 1.440 nan 8.150 nan 0.000 0.499 203 G N -1.218 107.457 108.800 -0.208 0.000 2.537 203 G HA2 0.649 4.624 3.960 0.025 0.000 0.297 203 G HA3 0.649 4.624 3.960 0.025 0.000 0.297 203 G C -0.232 174.455 174.900 -0.355 0.000 1.310 203 G CA 0.160 45.031 45.100 -0.382 0.000 1.027 203 G HN 1.422 nan 8.290 nan 0.000 0.505 204 K N 0.040 120.127 120.400 -0.521 0.000 2.705 204 K HA 0.588 4.923 4.320 0.025 0.000 0.238 204 K C -1.048 175.077 176.600 -0.792 0.000 0.996 204 K CA -0.735 55.261 56.287 -0.486 0.000 1.007 204 K CB 0.325 32.617 32.500 -0.347 0.000 1.206 204 K HN 0.400 nan 8.250 nan 0.000 0.488 205 F N 0.972 120.654 119.950 -0.446 0.000 2.384 205 F HA 0.564 5.107 4.527 0.026 0.000 0.338 205 F C 0.108 175.605 175.800 -0.504 0.000 1.103 205 F CA -0.376 57.409 58.000 -0.357 0.000 1.157 205 F CB 1.280 40.223 39.000 -0.095 0.000 1.167 205 F HN 0.523 nan 8.300 nan 0.000 0.529 206 Y N 3.566 124.022 120.300 0.260 0.000 2.646 206 Y HA 0.255 4.820 4.550 0.025 0.000 0.334 206 Y C -1.728 174.271 175.900 0.166 0.000 1.004 206 Y CA -2.754 55.443 58.100 0.161 0.000 1.301 206 Y CB 0.331 38.852 38.460 0.101 0.000 1.093 206 Y HN 0.340 nan 8.280 nan 0.000 0.530 207 P HA -0.232 nan 4.420 nan 0.000 0.215 207 P C 1.178 178.566 177.300 0.147 0.000 1.157 207 P CA 2.381 65.588 63.100 0.177 0.000 0.868 207 P CB 0.317 32.086 31.700 0.114 0.000 0.788 208 N N -0.002 118.778 118.700 0.134 0.000 2.270 208 N HA -0.113 4.643 4.740 0.025 0.000 0.181 208 N C 1.395 176.958 175.510 0.088 0.000 1.016 208 N CA 0.739 53.846 53.050 0.094 0.000 0.870 208 N CB -0.808 37.724 38.487 0.075 0.000 0.979 208 N HN 0.437 nan 8.380 nan 0.000 0.431 209 Q N -0.137 119.730 119.800 0.112 0.000 2.249 209 Q HA 0.439 4.794 4.340 0.025 0.000 0.226 209 Q C -0.774 175.281 176.000 0.091 0.000 0.983 209 Q CA -0.421 55.431 55.803 0.081 0.000 0.930 209 Q CB 1.056 29.827 28.738 0.055 0.000 1.193 209 Q HN 0.769 nan 8.270 nan 0.000 0.508 210 D N -1.552 118.882 120.400 0.056 0.000 2.732 210 D HA 0.152 4.807 4.640 0.025 0.000 0.292 210 D C 0.144 176.460 176.300 0.028 0.000 1.135 210 D CA -0.681 53.347 54.000 0.046 0.000 1.071 210 D CB 0.397 41.214 40.800 0.029 0.000 1.457 210 D HN 0.531 nan 8.370 nan 0.000 0.547 211 c N -0.030 118.578 118.600 0.013 0.000 2.401 211 c HA -0.104 4.481 4.570 0.025 0.000 0.276 211 c C 2.864 176.956 174.090 0.003 0.000 1.233 211 c CA 1.526 57.859 56.329 0.006 0.000 1.753 211 c CB -1.314 41.193 42.510 -0.006 0.000 2.029 211 c HN 0.644 nan 8.230 nan 0.000 0.478 212 S N 1.336 117.036 115.700 0.001 0.000 2.359 212 S HA -0.121 4.364 4.470 0.025 0.000 0.224 212 S C 1.227 175.823 174.600 -0.007 0.000 1.035 212 S CA 1.248 59.447 58.200 -0.002 0.000 1.018 212 S CB -0.660 62.538 63.200 -0.002 0.000 0.876 212 S HN 0.853 nan 8.310 nan 0.000 0.448 213 S N 1.332 117.028 115.700 -0.008 0.000 2.586 213 S HA 0.332 4.817 4.470 0.025 0.000 0.256 213 S C -0.096 174.483 174.600 -0.034 0.000 1.392 213 S CA -0.162 58.026 58.200 -0.019 0.000 0.983 213 S CB 0.043 63.232 63.200 -0.018 0.000 0.897 213 S HN 0.371 nan 8.310 nan 0.000 0.566 214 L N 0.000 121.194 121.223 -0.048 0.000 2.949 214 L HA 0.000 4.355 4.340 0.025 0.000 0.249 214 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 214 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 214 L HN 0.000 nan 8.230 nan 0.000 0.502