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 3p5t_1_B DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEHH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.563 176.600 -0.062 0.000 1.382 34 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 34 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 35 R N 0.649 121.105 120.500 -0.073 0.000 2.569 35 R HA 0.569 4.909 4.340 0.000 0.000 0.293 35 R C -1.170 175.143 176.300 0.021 0.000 1.186 35 R CA 0.060 56.153 56.100 -0.013 0.000 0.956 35 R CB 1.635 31.919 30.300 -0.027 0.000 1.196 35 R HN 0.650 nan 8.270 nan 0.000 0.444 36 T N 5.376 119.943 114.554 0.021 0.000 2.799 36 T HA 0.520 4.870 4.350 0.000 0.000 0.286 36 T C -0.276 174.437 174.700 0.021 0.000 0.973 36 T CA -0.281 61.817 62.100 -0.004 0.000 1.035 36 T CB 0.535 69.398 68.868 -0.007 0.000 0.932 36 T HN 0.311 nan 8.240 nan 0.000 0.469 37 I N 3.538 124.104 120.570 -0.008 0.000 2.466 37 I HA 0.331 4.501 4.170 0.000 0.000 0.289 37 I C -0.132 176.018 176.117 0.055 0.000 1.026 37 I CA -0.971 60.356 61.300 0.046 0.000 1.078 37 I CB 1.849 39.888 38.000 0.065 0.000 1.249 37 I HN 0.493 nan 8.210 nan 0.000 0.429 38 N N 6.523 125.242 118.700 0.031 0.000 2.458 38 N HA 0.465 5.205 4.740 0.000 0.000 0.270 38 N C -0.587 174.835 175.510 -0.147 0.000 1.102 38 N CA -0.162 52.827 53.050 -0.103 0.000 0.967 38 N CB 1.734 40.177 38.487 -0.074 0.000 1.078 38 N HN 0.448 nan 8.380 nan 0.000 0.471 39 L N 2.463 123.520 121.223 -0.276 0.000 2.330 39 L HA 0.536 4.876 4.340 0.000 0.000 0.271 39 L C -0.766 175.958 176.870 -0.243 0.000 1.013 39 L CA -0.858 53.909 54.840 -0.122 0.000 0.816 39 L CB 0.932 42.981 42.059 -0.017 0.000 1.287 39 L HN 0.403 nan 8.230 nan 0.000 0.435 40 Y N 0.035 120.516 120.300 0.303 0.000 2.576 40 Y HA 0.450 5.000 4.550 0.000 0.000 0.346 40 Y C -2.336 173.557 175.900 -0.012 0.000 1.018 40 Y CA -2.512 55.708 58.100 0.200 0.000 1.050 40 Y CB 1.457 39.997 38.460 0.134 0.000 1.280 40 Y HN 0.354 nan 8.280 nan 0.000 0.474 41 P HA -0.021 nan 4.420 nan 0.000 0.269 41 P C 0.651 177.921 177.300 -0.051 0.000 1.209 41 P CA -0.092 62.811 63.100 -0.328 0.000 0.776 41 P CB 0.776 32.342 31.700 -0.224 0.000 0.876 42 L N 3.474 124.642 121.223 -0.092 0.000 2.127 42 L HA -0.169 4.171 4.340 0.000 0.000 0.211 42 L C 1.972 178.946 176.870 0.173 0.000 1.089 42 L CA 2.653 57.562 54.840 0.115 0.000 0.757 42 L CB -1.609 40.442 42.059 -0.014 0.000 0.899 42 L HN 0.480 nan 8.230 nan 0.000 0.434 43 T N -4.124 110.436 114.554 0.010 0.000 3.035 43 T HA -0.072 4.279 4.350 0.000 0.000 0.268 43 T C 1.645 176.279 174.700 -0.109 0.000 1.109 43 T CA 1.029 63.118 62.100 -0.018 0.000 1.119 43 T CB -0.633 68.204 68.868 -0.052 0.000 0.900 43 T HN 0.325 nan 8.240 nan 0.000 0.503 44 N N 0.725 119.287 118.700 -0.229 0.000 2.453 44 N HA 0.058 4.799 4.740 0.000 0.000 0.183 44 N C -0.721 174.353 175.510 -0.726 0.000 1.041 44 N CA 0.605 53.346 53.050 -0.516 0.000 0.900 44 N CB -0.275 37.786 38.487 -0.711 0.000 0.961 44 N HN 0.606 nan 8.380 nan 0.000 0.443 45 Y N -0.838 119.367 120.300 -0.159 0.000 2.335 45 Y HA 0.356 4.906 4.550 0.000 0.000 0.338 45 Y C 0.655 176.282 175.900 -0.455 0.000 0.977 45 Y CA -1.186 56.710 58.100 -0.341 0.000 1.114 45 Y CB 1.464 39.755 38.460 -0.281 0.000 1.182 45 Y HN -0.286 nan 8.280 nan 0.000 0.463 46 T N 2.697 117.017 114.554 -0.389 0.000 2.794 46 T HA 0.597 4.948 4.350 0.000 0.000 0.280 46 T C -1.168 173.332 174.700 -0.334 0.000 0.987 46 T CA -0.530 61.412 62.100 -0.263 0.000 0.993 46 T CB 0.081 68.856 68.868 -0.154 0.000 0.939 46 T HN 0.346 nan 8.240 nan 0.000 0.449 47 F N 3.834 123.857 119.950 0.122 0.000 2.311 47 F HA 0.541 5.068 4.527 0.000 0.000 0.371 47 F C 1.210 177.070 175.800 0.099 0.000 1.083 47 F CA -0.702 57.392 58.000 0.157 0.000 1.113 47 F CB 0.956 40.048 39.000 0.154 0.000 1.349 47 F HN 0.885 nan 8.300 nan 0.000 0.470 48 G N 1.287 110.214 108.800 0.211 0.000 2.525 48 G HA2 0.477 4.438 3.960 0.000 0.000 0.276 48 G HA3 0.477 4.438 3.960 0.000 0.000 0.276 48 G C -0.678 174.311 174.900 0.148 0.000 1.388 48 G CA -0.281 44.902 45.100 0.139 0.000 1.050 48 G HN 0.415 nan 8.290 nan 0.000 0.520 49 T N -0.083 114.531 114.554 0.099 0.000 2.971 49 T HA 0.518 4.868 4.350 0.000 0.000 0.304 49 T C -0.222 174.514 174.700 0.061 0.000 1.038 49 T CA -0.680 61.470 62.100 0.082 0.000 1.007 49 T CB 1.934 70.841 68.868 0.065 0.000 1.055 49 T HN 0.828 nan 8.240 nan 0.000 0.451 50 K N 1.098 121.531 120.400 0.055 0.000 2.208 50 K HA 0.762 5.082 4.320 0.000 0.000 0.241 50 K C -0.769 175.842 176.600 0.018 0.000 1.087 50 K CA -1.119 55.190 56.287 0.037 0.000 0.883 50 K CB 1.085 33.610 32.500 0.042 0.000 1.360 50 K HN 0.160 nan 8.250 nan 0.000 0.496 51 E N 1.649 121.853 120.200 0.007 0.000 2.392 51 E HA 0.195 4.545 4.350 0.000 0.000 0.259 51 E C -2.200 174.366 176.600 -0.056 0.000 1.108 51 E CA -2.039 54.354 56.400 -0.012 0.000 0.916 51 E CB 0.034 29.734 29.700 -0.000 0.000 0.989 51 E HN 0.406 nan 8.360 nan 0.000 0.432 52 P HA 0.031 nan 4.420 nan 0.000 0.266 52 P C -0.416 176.675 177.300 -0.348 0.000 1.195 52 P CA -0.121 62.784 63.100 -0.324 0.000 0.768 52 P CB 0.402 31.751 31.700 -0.585 0.000 0.838 53 L N 4.665 125.715 121.223 -0.289 0.000 2.277 53 L HA 0.340 4.681 4.340 0.000 0.000 0.284 53 L C -0.503 176.252 176.870 -0.191 0.000 1.028 53 L CA -0.491 54.257 54.840 -0.154 0.000 0.835 53 L CB -0.076 41.962 42.059 -0.035 0.000 1.215 53 L HN 0.226 nan 8.230 nan 0.000 0.425 54 Y N 2.211 122.544 120.300 0.055 0.000 2.352 54 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 54 Y C 0.631 176.542 175.900 0.019 0.000 1.166 54 Y CA -0.821 57.294 58.100 0.024 0.000 1.182 54 Y CB 0.957 39.412 38.460 -0.008 0.000 1.216 54 Y HN 0.458 nan 8.280 nan 0.000 0.474 55 E N 2.099 122.410 120.200 0.185 0.000 2.313 55 E HA 0.028 4.378 4.350 0.000 0.000 0.276 55 E C 0.578 177.207 176.600 0.048 0.000 1.031 55 E CA -0.347 56.102 56.400 0.082 0.000 0.857 55 E CB 1.156 30.876 29.700 0.033 0.000 1.040 55 E HN 0.634 nan 8.360 nan 0.000 0.408 56 K N 1.569 121.985 120.400 0.027 0.000 2.366 56 K HA -0.154 4.166 4.320 0.000 0.000 0.202 56 K C -0.121 176.472 176.600 -0.010 0.000 1.045 56 K CA 1.196 57.489 56.287 0.010 0.000 0.934 56 K CB 0.249 32.750 32.500 0.002 0.000 0.746 56 K HN 0.418 nan 8.250 nan 0.000 0.470 57 D N -1.625 118.760 120.400 -0.025 0.000 2.342 57 D HA 0.058 4.698 4.640 0.000 0.000 0.243 57 D C 0.395 176.664 176.300 -0.051 0.000 1.019 57 D CA -0.168 53.807 54.000 -0.043 0.000 0.864 57 D CB 2.115 42.877 40.800 -0.064 0.000 1.315 57 D HN 0.025 nan 8.370 nan 0.000 0.468 58 S N -0.038 115.631 115.700 -0.052 0.000 2.468 58 S HA 0.054 4.524 4.470 0.000 0.000 0.226 58 S C 0.968 175.531 174.600 -0.062 0.000 1.051 58 S CA -0.028 58.134 58.200 -0.064 0.000 0.943 58 S CB 0.056 63.217 63.200 -0.065 0.000 0.810 58 S HN 0.479 nan 8.310 nan 0.000 0.509 59 S N 0.069 115.744 115.700 -0.042 0.000 2.638 59 S HA 0.650 5.120 4.470 0.000 0.000 0.302 59 S C 0.873 175.470 174.600 -0.004 0.000 1.096 59 S CA -0.567 57.617 58.200 -0.026 0.000 0.953 59 S CB 1.428 64.621 63.200 -0.011 0.000 1.107 59 S HN -0.027 nan 8.310 nan 0.000 0.503 60 V N 1.361 121.295 119.914 0.033 0.000 2.332 60 V HA -0.154 3.967 4.120 0.000 0.000 0.248 60 V C 2.955 179.173 176.094 0.207 0.000 1.055 60 V CA 2.531 64.901 62.300 0.116 0.000 1.038 60 V CB -1.541 30.396 31.823 0.190 0.000 0.651 60 V HN 1.023 nan 8.190 nan 0.000 0.450 61 A N -0.352 122.557 122.820 0.147 0.000 2.019 61 A HA -0.043 4.278 4.320 0.000 0.000 0.219 61 A C 2.317 179.959 177.584 0.098 0.000 1.164 61 A CA 1.824 53.945 52.037 0.141 0.000 0.644 61 A CB -0.525 18.516 19.000 0.069 0.000 0.805 61 A HN 0.582 nan 8.150 nan 0.000 0.449 62 A N -0.584 122.264 122.820 0.046 0.000 2.016 62 A HA -0.014 4.306 4.320 0.000 0.000 0.217 62 A C 2.186 179.761 177.584 -0.015 0.000 1.162 62 A CA 1.239 53.281 52.037 0.008 0.000 0.662 62 A CB -0.371 18.621 19.000 -0.013 0.000 0.812 62 A HN 0.538 nan 8.150 nan 0.000 0.450 63 R N -1.233 119.240 120.500 -0.045 0.000 2.062 63 R HA -0.050 4.290 4.340 0.000 0.000 0.229 63 R C 1.468 177.643 176.300 -0.207 0.000 1.128 63 R CA 1.551 57.547 56.100 -0.174 0.000 0.960 63 R CB -0.358 29.749 30.300 -0.322 0.000 0.855 63 R HN 0.445 nan 8.270 nan 0.000 0.432 64 F N 1.098 121.050 119.950 0.003 0.000 2.451 64 F HA -0.076 4.451 4.527 0.000 0.000 0.299 64 F C 2.543 178.270 175.800 -0.122 0.000 1.101 64 F CA 0.999 58.994 58.000 -0.007 0.000 1.436 64 F CB -0.234 38.787 39.000 0.034 0.000 1.074 64 F HN 0.211 nan 8.300 nan 0.000 0.553 65 Q N 1.186 121.009 119.800 0.038 0.000 2.096 65 Q HA -0.145 4.195 4.340 0.000 0.000 0.197 65 Q C 2.305 178.264 176.000 -0.070 0.000 0.964 65 Q CA 1.446 57.222 55.803 -0.045 0.000 0.838 65 Q CB -0.216 28.512 28.738 -0.017 0.000 0.906 65 Q HN 0.342 nan 8.270 nan 0.000 0.444 66 R N -0.594 119.881 120.500 -0.042 0.000 2.189 66 R HA -0.005 4.335 4.340 0.000 0.000 0.218 66 R C 2.123 178.419 176.300 -0.006 0.000 1.074 66 R CA 1.075 57.160 56.100 -0.025 0.000 0.991 66 R CB -0.168 30.120 30.300 -0.019 0.000 0.883 66 R HN 0.461 nan 8.270 nan 0.000 0.457 67 M N 0.058 119.651 119.600 -0.012 0.000 2.156 67 M HA -0.130 4.351 4.480 0.000 0.000 0.264 67 M C 2.318 178.668 176.300 0.083 0.000 1.067 67 M CA 1.563 56.917 55.300 0.090 0.000 1.131 67 M CB -0.017 32.686 32.600 0.171 0.000 1.368 67 M HN 0.074 nan 8.290 nan 0.000 0.416 68 R N 0.246 120.570 120.500 -0.293 0.000 2.073 68 R HA -0.142 4.198 4.340 0.000 0.000 0.234 68 R C 1.941 178.220 176.300 -0.035 0.000 1.134 68 R CA 2.096 57.904 56.100 -0.485 0.000 0.952 68 R CB -0.240 29.565 30.300 -0.823 0.000 0.850 68 R HN 0.493 nan 8.270 nan 0.000 0.433 69 E N 0.301 120.476 120.200 -0.042 0.000 2.070 69 E HA -0.261 4.089 4.350 0.000 0.000 0.197 69 E C 1.934 178.575 176.600 0.068 0.000 1.004 69 E CA 1.830 58.240 56.400 0.017 0.000 0.805 69 E CB -0.143 29.556 29.700 -0.002 0.000 0.744 69 E HN 0.566 nan 8.360 nan 0.000 0.451 70 E N 0.194 120.448 120.200 0.090 0.000 2.072 70 E HA -0.135 4.215 4.350 0.000 0.000 0.190 70 E C 1.893 178.580 176.600 0.145 0.000 0.982 70 E CA 0.530 56.990 56.400 0.101 0.000 0.803 70 E CB -0.243 29.516 29.700 0.098 0.000 0.755 70 E HN 0.160 nan 8.360 nan 0.000 0.453 71 F N 2.629 122.649 119.950 0.116 0.000 2.120 71 F HA -0.264 4.264 4.527 0.000 0.000 0.300 71 F C 1.685 177.561 175.800 0.127 0.000 1.095 71 F CA 1.655 59.755 58.000 0.166 0.000 1.249 71 F CB 0.001 39.192 39.000 0.317 0.000 0.995 71 F HN -0.082 nan 8.300 nan 0.000 0.480 72 D N 0.510 120.995 120.400 0.142 0.000 2.117 72 D HA -0.160 4.480 4.640 0.000 0.000 0.197 72 D C 2.446 178.709 176.300 -0.061 0.000 0.987 72 D CA 2.046 56.066 54.000 0.033 0.000 0.829 72 D CB -0.403 40.460 40.800 0.105 0.000 0.961 72 D HN 0.459 nan 8.370 nan 0.000 0.460 73 K N 1.182 121.566 120.400 -0.027 0.000 1.991 73 K HA 0.021 4.341 4.320 0.000 0.000 0.207 73 K C 2.023 178.584 176.600 -0.064 0.000 1.045 73 K CA 1.355 57.623 56.287 -0.032 0.000 0.937 73 K CB -0.825 31.674 32.500 -0.002 0.000 0.720 73 K HN 0.419 nan 8.250 nan 0.000 0.438 74 I N -3.023 117.504 120.570 -0.071 0.000 4.009 74 I HA 0.451 4.622 4.170 0.000 0.000 0.331 74 I C 0.783 176.825 176.117 -0.125 0.000 1.462 74 I CA 0.443 61.702 61.300 -0.069 0.000 1.117 74 I CB 0.090 38.081 38.000 -0.015 0.000 1.091 74 I HN 0.562 nan 8.210 nan 0.000 0.410 75 G N 2.679 111.295 108.800 -0.306 0.000 2.542 75 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 75 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 75 G C -0.183 174.600 174.900 -0.195 0.000 1.286 75 G CA 0.062 44.857 45.100 -0.507 0.000 0.904 75 G HN 0.542 nan 8.290 nan 0.000 0.577 76 M N 1.212 120.873 119.600 0.102 0.000 2.252 76 M HA 0.321 4.801 4.480 0.000 0.000 0.348 76 M C 1.026 177.502 176.300 0.294 0.000 1.334 76 M CA -0.068 55.482 55.300 0.416 0.000 1.071 76 M CB 0.312 33.124 32.600 0.354 0.000 1.763 76 M HN 0.710 nan 8.290 nan 0.000 0.452 77 R N 4.753 125.446 120.500 0.321 0.000 2.590 77 R HA 0.207 4.548 4.340 0.000 0.000 0.274 77 R C -1.049 175.356 176.300 0.176 0.000 1.061 77 R CA 0.161 56.386 56.100 0.209 0.000 1.081 77 R CB 0.623 31.036 30.300 0.189 0.000 0.984 77 R HN 0.754 nan 8.270 nan 0.000 0.448 78 R N 2.680 123.254 120.500 0.123 0.000 2.439 78 R HA 0.309 4.649 4.340 0.000 0.000 0.310 78 R C -1.015 175.300 176.300 0.026 0.000 0.955 78 R CA -0.697 55.462 56.100 0.098 0.000 0.853 78 R CB 2.370 32.747 30.300 0.128 0.000 1.171 78 R HN 0.600 nan 8.270 nan 0.000 0.449 79 T N 1.875 116.405 114.554 -0.040 0.000 2.885 79 T HA 0.526 4.876 4.350 0.000 0.000 0.285 79 T C -0.259 174.394 174.700 -0.078 0.000 1.019 79 T CA -0.808 61.258 62.100 -0.057 0.000 1.010 79 T CB 1.879 70.707 68.868 -0.067 0.000 1.022 79 T HN 0.403 nan 8.240 nan 0.000 0.466 80 V N -0.365 119.524 119.914 -0.042 0.000 2.876 80 V HA 0.847 4.968 4.120 0.000 0.000 0.312 80 V C -1.083 174.998 176.094 -0.022 0.000 1.085 80 V CA -0.988 61.317 62.300 0.010 0.000 0.945 80 V CB 2.091 33.949 31.823 0.059 0.000 1.017 80 V HN 0.941 nan 8.190 nan 0.000 0.428 81 E N 1.766 121.976 120.200 0.017 0.000 2.331 81 E HA 0.645 4.996 4.350 0.000 0.000 0.275 81 E C -0.567 176.032 176.600 -0.001 0.000 0.895 81 E CA -0.722 55.654 56.400 -0.039 0.000 0.753 81 E CB 2.616 32.272 29.700 -0.074 0.000 1.216 81 E HN 1.125 nan 8.360 nan 0.000 0.434 82 G N 0.579 109.330 108.800 -0.082 0.000 2.371 82 G HA2 0.485 4.446 3.960 0.000 0.000 0.326 82 G HA3 0.485 4.446 3.960 0.000 0.000 0.326 82 G C -0.663 174.186 174.900 -0.085 0.000 1.127 82 G CA -0.459 44.594 45.100 -0.078 0.000 0.885 82 G HN 0.227 nan 8.290 nan 0.000 0.477 83 V N 3.130 123.015 119.914 -0.049 0.000 2.294 83 V HA 0.251 4.371 4.120 0.000 0.000 0.272 83 V C -0.569 175.488 176.094 -0.062 0.000 1.027 83 V CA -0.650 61.615 62.300 -0.059 0.000 0.823 83 V CB 0.788 32.590 31.823 -0.034 0.000 1.030 83 V HN 0.459 nan 8.190 nan 0.000 0.457 84 L N 6.790 127.963 121.223 -0.083 0.000 2.255 84 L HA 0.539 4.879 4.340 0.000 0.000 0.289 84 L C -0.084 176.740 176.870 -0.077 0.000 1.046 84 L CA 0.225 55.021 54.840 -0.074 0.000 0.816 84 L CB 0.955 42.949 42.059 -0.109 0.000 1.197 84 L HN 0.443 nan 8.230 nan 0.000 0.427 85 I N 4.337 124.871 120.570 -0.060 0.000 2.412 85 I HA 0.678 4.848 4.170 0.000 0.000 0.296 85 I C 0.090 176.181 176.117 -0.044 0.000 0.987 85 I CA -0.890 60.367 61.300 -0.071 0.000 1.180 85 I CB 1.791 39.722 38.000 -0.114 0.000 1.340 85 I HN 0.396 nan 8.210 nan 0.000 0.455 86 V N 2.079 121.982 119.914 -0.017 0.000 3.156 86 V HA 0.707 4.828 4.120 0.000 0.000 0.311 86 V C -1.224 174.926 176.094 0.094 0.000 1.208 86 V CA -0.648 61.683 62.300 0.051 0.000 1.063 86 V CB 1.988 33.832 31.823 0.035 0.000 1.098 86 V HN 0.931 nan 8.190 nan 0.000 0.452 87 H N -1.107 117.995 119.070 0.053 0.000 2.768 87 H HA 0.846 5.403 4.556 0.000 0.000 0.371 87 H C -1.110 174.132 175.328 -0.144 0.000 1.151 87 H CA -0.628 55.454 56.048 0.056 0.000 1.165 87 H CB 2.190 32.106 29.762 0.256 0.000 1.722 87 H HN 0.815 nan 8.280 nan 0.000 0.543 88 E N 1.477 121.561 120.200 -0.193 0.000 2.246 88 E HA 0.215 4.565 4.350 0.000 0.000 0.266 88 E C -0.923 175.677 176.600 0.000 0.000 0.880 88 E CA -0.966 55.199 56.400 -0.391 0.000 0.762 88 E CB 0.939 30.225 29.700 -0.691 0.000 1.180 88 E HN 0.988 nan 8.360 nan 0.000 0.416 89 H N 2.014 121.198 119.070 0.190 0.000 2.862 89 H HA -0.189 4.368 4.556 0.001 0.000 0.290 89 H C -0.082 175.237 175.328 -0.014 0.000 1.211 89 H CA 0.769 56.880 56.048 0.106 0.000 1.140 89 H CB -1.239 28.578 29.762 0.092 0.000 1.341 89 H HN 0.645 nan 8.280 nan 0.000 0.392 90 R N -2.289 118.178 120.500 -0.055 0.000 3.770 90 R HA -0.180 4.160 4.340 0.000 0.000 0.305 90 R C -0.747 175.067 176.300 -0.811 0.000 1.184 90 R CA 0.992 56.597 56.100 -0.826 0.000 0.823 90 R CB -1.230 28.652 30.300 -0.697 0.000 1.285 90 R HN 0.345 nan 8.270 nan 0.000 0.499 91 L N 0.008 121.146 121.223 -0.142 0.000 2.381 91 L HA 0.563 4.903 4.340 0.000 0.000 0.274 91 L C -2.456 174.566 176.870 0.252 0.000 0.988 91 L CA -2.121 52.742 54.840 0.037 0.000 0.824 91 L CB 1.653 43.791 42.059 0.131 0.000 1.263 91 L HN -0.273 nan 8.230 nan 0.000 0.410 92 P HA 0.184 nan 4.420 nan 0.000 0.265 92 P C -1.549 175.783 177.300 0.052 0.000 1.193 92 P CA 0.270 63.398 63.100 0.048 0.000 0.765 92 P CB 0.305 31.823 31.700 -0.303 0.000 0.823 93 H N 0.038 119.041 119.070 -0.111 0.000 2.538 93 H HA 0.409 4.966 4.556 0.000 0.000 0.353 93 H C -0.449 174.792 175.328 -0.146 0.000 1.109 93 H CA -0.854 55.110 56.048 -0.141 0.000 1.192 93 H CB 0.963 30.660 29.762 -0.110 0.000 1.555 93 H HN 0.020 nan 8.280 nan 0.000 0.518 94 V N 4.455 124.320 119.914 -0.082 0.000 2.498 94 V HA 0.131 4.251 4.120 0.000 0.000 0.279 94 V C 0.329 176.368 176.094 -0.091 0.000 1.048 94 V CA -0.657 61.581 62.300 -0.102 0.000 0.967 94 V CB 0.811 32.543 31.823 -0.151 0.000 0.988 94 V HN 0.553 nan 8.190 nan 0.000 0.473 95 L N 6.422 127.591 121.223 -0.090 0.000 2.319 95 L HA 0.451 4.791 4.340 0.000 0.000 0.280 95 L C -0.364 176.447 176.870 -0.098 0.000 1.099 95 L CA 0.066 54.843 54.840 -0.104 0.000 0.828 95 L CB 0.395 42.380 42.059 -0.123 0.000 1.150 95 L HN 0.426 nan 8.230 nan 0.000 0.442 96 L N 4.368 125.557 121.223 -0.057 0.000 2.341 96 L HA 0.542 4.882 4.340 0.000 0.000 0.267 96 L C -0.548 176.340 176.870 0.030 0.000 1.009 96 L CA -0.770 54.083 54.840 0.022 0.000 0.819 96 L CB 2.434 44.595 42.059 0.171 0.000 1.323 96 L HN 0.444 nan 8.230 nan 0.000 0.425 97 L N 2.327 123.569 121.223 0.032 0.000 2.265 97 L HA 0.368 4.708 4.340 0.000 0.000 0.288 97 L C -0.082 176.879 176.870 0.151 0.000 1.058 97 L CA 0.038 54.913 54.840 0.057 0.000 0.809 97 L CB 1.234 43.228 42.059 -0.108 0.000 1.179 97 L HN 0.574 nan 8.230 nan 0.000 0.429 98 Q N 4.228 124.070 119.800 0.070 0.000 2.314 98 Q HA 0.437 4.778 4.340 0.000 0.000 0.259 98 Q C -1.285 174.647 176.000 -0.113 0.000 0.951 98 Q CA -0.585 55.070 55.803 -0.246 0.000 0.909 98 Q CB 1.683 30.175 28.738 -0.410 0.000 1.236 98 Q HN 0.586 nan 8.270 nan 0.000 0.444 99 L N 5.736 126.885 121.223 -0.122 0.000 2.283 99 L HA 0.514 4.855 4.340 0.000 0.000 0.281 99 L C 0.357 177.116 176.870 -0.185 0.000 1.033 99 L CA 0.453 55.164 54.840 -0.215 0.000 0.848 99 L CB 0.307 42.234 42.059 -0.219 0.000 1.226 99 L HN 1.037 nan 8.230 nan 0.000 0.429 100 G N 2.811 111.499 108.800 -0.187 0.000 2.498 100 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 100 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 100 G C 0.481 175.301 174.900 -0.134 0.000 1.170 100 G CA 0.221 45.240 45.100 -0.136 0.000 0.944 100 G HN 0.516 nan 8.290 nan 0.000 0.567 101 T N -0.062 114.437 114.554 -0.091 0.000 3.010 101 T HA 0.202 4.553 4.350 0.000 0.000 0.252 101 T C 2.391 177.058 174.700 -0.055 0.000 1.047 101 T CA 2.683 64.748 62.100 -0.058 0.000 1.140 101 T CB -0.275 68.582 68.868 -0.017 0.000 0.885 101 T HN 1.324 nan 8.240 nan 0.000 0.464 102 T N -0.883 113.642 114.554 -0.049 0.000 2.999 102 T HA 0.334 4.684 4.350 0.000 0.000 0.247 102 T C 0.366 175.071 174.700 0.008 0.000 1.012 102 T CA -0.499 61.619 62.100 0.031 0.000 1.048 102 T CB -0.509 68.385 68.868 0.043 0.000 1.020 102 T HN 0.192 nan 8.240 nan 0.000 0.478 103 F N 2.355 122.174 119.950 -0.218 0.000 2.504 103 F HA 0.529 5.056 4.527 0.000 0.000 0.369 103 F C -0.993 174.577 175.800 -0.385 0.000 1.082 103 F CA -1.303 56.593 58.000 -0.174 0.000 1.216 103 F CB 0.123 39.040 39.000 -0.138 0.000 1.108 103 F HN 0.014 nan 8.300 nan 0.000 0.554 104 F N 5.076 124.702 119.950 -0.540 0.000 2.565 104 F HA 0.505 5.033 4.527 0.000 0.000 0.313 104 F C -0.626 174.898 175.800 -0.460 0.000 1.091 104 F CA -0.890 56.946 58.000 -0.273 0.000 0.915 104 F CB 2.137 41.107 39.000 -0.050 0.000 1.208 104 F HN 0.388 nan 8.300 nan 0.000 0.453 105 K N 2.299 122.690 120.400 -0.015 0.000 2.532 105 K HA 0.682 5.003 4.320 0.000 0.000 0.265 105 K C -1.934 174.645 176.600 -0.035 0.000 0.948 105 K CA -0.911 55.338 56.287 -0.062 0.000 0.842 105 K CB 1.996 34.523 32.500 0.046 0.000 1.392 105 K HN 0.624 nan 8.250 nan 0.000 0.436 106 L N 2.057 123.232 121.223 -0.079 0.000 2.452 106 L HA 0.337 4.678 4.340 0.000 0.000 0.267 106 L C -1.884 174.908 176.870 -0.130 0.000 1.188 106 L CA -2.012 52.766 54.840 -0.103 0.000 0.821 106 L CB 0.521 42.514 42.059 -0.111 0.000 1.102 106 L HN 0.592 nan 8.230 nan 0.000 0.470 107 P HA 0.224 nan 4.420 nan 0.000 0.271 107 P C -0.197 176.984 177.300 -0.200 0.000 1.233 107 P CA 0.234 63.205 63.100 -0.215 0.000 0.764 107 P CB 1.079 32.622 31.700 -0.262 0.000 0.825 108 G N 1.191 109.883 108.800 -0.180 0.000 2.360 108 G HA2 0.569 4.529 3.960 0.000 0.000 0.276 108 G HA3 0.569 4.529 3.960 0.000 0.000 0.276 108 G C -0.819 174.013 174.900 -0.113 0.000 1.256 108 G CA 0.177 45.186 45.100 -0.151 0.000 0.890 108 G HN 0.766 nan 8.290 nan 0.000 0.486 109 G N -1.379 107.369 108.800 -0.086 0.000 2.344 109 G HA2 0.494 4.454 3.960 0.000 0.000 0.282 109 G HA3 0.494 4.454 3.960 0.000 0.000 0.282 109 G C -1.630 173.243 174.900 -0.045 0.000 1.281 109 G CA -0.246 44.818 45.100 -0.060 0.000 0.877 109 G HN 0.771 nan 8.290 nan 0.000 0.494 110 E N 0.518 120.700 120.200 -0.029 0.000 2.200 110 E HA 0.485 4.835 4.350 0.000 0.000 0.283 110 E C -0.000 176.594 176.600 -0.009 0.000 1.015 110 E CA -0.464 55.930 56.400 -0.011 0.000 0.819 110 E CB 1.866 31.568 29.700 0.002 0.000 1.081 110 E HN 0.371 nan 8.360 nan 0.000 0.397 111 L N 2.869 124.092 121.223 -0.000 0.000 2.467 111 L HA 0.092 4.432 4.340 0.000 0.000 0.270 111 L C 0.423 177.301 176.870 0.014 0.000 1.205 111 L CA -0.077 54.765 54.840 0.003 0.000 0.828 111 L CB 0.039 42.108 42.059 0.016 0.000 1.101 111 L HN 0.495 nan 8.230 nan 0.000 0.479 112 N N 2.440 121.146 118.700 0.009 0.000 2.525 112 N HA 0.201 4.941 4.740 0.000 0.000 0.271 112 N C -2.411 173.112 175.510 0.021 0.000 1.194 112 N CA -1.112 51.947 53.050 0.014 0.000 0.964 112 N CB 0.295 38.788 38.487 0.009 0.000 1.126 112 N HN 0.420 nan 8.380 nan 0.000 0.452 113 P HA -0.020 nan 4.420 nan 0.000 0.265 113 P C 0.855 178.168 177.300 0.022 0.000 1.193 113 P CA 0.592 63.707 63.100 0.025 0.000 0.765 113 P CB 0.627 32.339 31.700 0.019 0.000 0.823 114 G N 1.802 110.618 108.800 0.027 0.000 2.396 114 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 114 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 114 G C 0.292 175.206 174.900 0.025 0.000 1.069 114 G CA 0.428 45.542 45.100 0.024 0.000 0.633 114 G HN 0.728 nan 8.290 nan 0.000 0.517 115 E N 1.582 121.795 120.200 0.021 0.000 2.452 115 E HA 0.319 4.670 4.350 0.000 0.000 0.261 115 E C 0.106 176.716 176.600 0.018 0.000 0.987 115 E CA 0.087 56.496 56.400 0.014 0.000 0.926 115 E CB 0.214 29.918 29.700 0.007 0.000 0.934 115 E HN 0.334 nan 8.360 nan 0.000 0.452 116 D N 3.480 123.886 120.400 0.009 0.000 2.424 116 D HA -0.045 4.595 4.640 0.000 0.000 0.244 116 D C 0.798 177.092 176.300 -0.009 0.000 1.134 116 D CA 0.357 54.362 54.000 0.009 0.000 0.881 116 D CB 0.876 41.677 40.800 0.002 0.000 1.191 116 D HN 0.496 nan 8.370 nan 0.000 0.445 117 E N 1.568 121.776 120.200 0.014 0.000 2.048 117 E HA -0.224 4.126 4.350 0.000 0.000 0.202 117 E C 1.867 178.360 176.600 -0.179 0.000 1.021 117 E CA 1.422 57.821 56.400 -0.002 0.000 0.825 117 E CB 0.055 29.837 29.700 0.137 0.000 0.756 117 E HN 0.385 nan 8.360 nan 0.000 0.454 118 V N 1.172 120.952 119.914 -0.224 0.000 2.379 118 V HA -0.169 3.951 4.120 0.000 0.000 0.245 118 V C 2.167 178.129 176.094 -0.220 0.000 1.044 118 V CA 1.442 63.527 62.300 -0.358 0.000 1.036 118 V CB -0.328 31.338 31.823 -0.261 0.000 0.664 118 V HN 0.188 nan 8.190 nan 0.000 0.453 119 E N 0.633 120.764 120.200 -0.116 0.000 2.150 119 E HA -0.132 4.218 4.350 0.000 0.000 0.193 119 E C 2.296 178.848 176.600 -0.080 0.000 0.985 119 E CA 1.364 57.723 56.400 -0.068 0.000 0.814 119 E CB -0.549 29.134 29.700 -0.029 0.000 0.752 119 E HN 0.607 nan 8.360 nan 0.000 0.466 120 G N 0.942 109.686 108.800 -0.093 0.000 2.421 120 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 120 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 120 G C 1.578 176.396 174.900 -0.136 0.000 1.143 120 G CA 0.410 45.458 45.100 -0.087 0.000 0.784 120 G HN 0.208 nan 8.290 nan 0.000 0.541 121 L N 0.756 121.855 121.223 -0.206 0.000 2.027 121 L HA 0.125 4.465 4.340 0.000 0.000 0.206 121 L C 2.688 179.348 176.870 -0.350 0.000 1.074 121 L CA 1.805 56.478 54.840 -0.278 0.000 0.745 121 L CB -0.694 41.144 42.059 -0.368 0.000 0.898 121 L HN 0.124 nan 8.230 nan 0.000 0.433 122 K N -0.747 119.473 120.400 -0.299 0.000 2.044 122 K HA -0.268 4.053 4.320 0.000 0.000 0.210 122 K C 2.266 178.789 176.600 -0.128 0.000 1.049 122 K CA 1.970 58.106 56.287 -0.251 0.000 0.927 122 K CB -0.328 32.184 32.500 0.021 0.000 0.713 122 K HN 0.315 nan 8.250 nan 0.000 0.443 123 R N 1.312 121.768 120.500 -0.074 0.000 2.080 123 R HA -0.151 4.190 4.340 0.000 0.000 0.236 123 R C 2.275 178.539 176.300 -0.061 0.000 1.137 123 R CA 1.490 57.574 56.100 -0.026 0.000 0.943 123 R CB -0.383 29.902 30.300 -0.026 0.000 0.846 123 R HN 0.106 nan 8.270 nan 0.000 0.431 124 L N 0.391 121.539 121.223 -0.124 0.000 2.083 124 L HA -0.205 4.135 4.340 0.000 0.000 0.209 124 L C 2.723 179.481 176.870 -0.186 0.000 1.083 124 L CA 1.020 55.779 54.840 -0.136 0.000 0.752 124 L CB -0.344 41.627 42.059 -0.146 0.000 0.899 124 L HN 0.303 nan 8.230 nan 0.000 0.433 125 M N -0.891 118.508 119.600 -0.336 0.000 2.117 125 M HA -0.163 4.317 4.480 0.000 0.000 0.262 125 M C 2.387 178.651 176.300 -0.060 0.000 1.065 125 M CA 1.864 56.867 55.300 -0.495 0.000 1.114 125 M CB -1.397 30.348 32.600 -1.425 0.000 1.361 125 M HN 0.219 nan 8.290 nan 0.000 0.408 126 T N 0.247 114.893 114.554 0.153 0.000 2.746 126 T HA -0.139 4.211 4.350 0.000 0.000 0.267 126 T C 1.792 176.585 174.700 0.156 0.000 1.039 126 T CA 1.258 63.559 62.100 0.336 0.000 1.142 126 T CB -0.146 68.911 68.868 0.315 0.000 0.866 126 T HN 0.434 nan 8.240 nan 0.000 0.444 127 E N 0.225 120.460 120.200 0.058 0.000 2.085 127 E HA -0.097 4.253 4.350 0.000 0.000 0.194 127 E C 2.039 178.640 176.600 0.001 0.000 0.994 127 E CA 1.083 57.495 56.400 0.020 0.000 0.801 127 E CB -0.149 29.541 29.700 -0.017 0.000 0.743 127 E HN 0.527 nan 8.360 nan 0.000 0.453 128 I N -0.288 120.260 120.570 -0.035 0.000 2.429 128 I HA -0.131 4.040 4.170 0.000 0.000 0.247 128 I C 1.937 178.041 176.117 -0.022 0.000 1.099 128 I CA 0.742 61.992 61.300 -0.083 0.000 1.422 128 I CB 0.160 38.051 38.000 -0.183 0.000 1.112 128 I HN 0.026 nan 8.210 nan 0.000 0.430 129 L N 0.165 121.422 121.223 0.057 0.000 2.701 129 L HA 0.336 4.676 4.340 0.000 0.000 0.238 129 L C 1.291 178.382 176.870 0.369 0.000 1.106 129 L CA -0.329 54.607 54.840 0.160 0.000 0.898 129 L CB -0.072 41.991 42.059 0.006 0.000 1.188 129 L HN 0.137 nan 8.230 nan 0.000 0.508 130 G N 1.896 110.911 108.800 0.358 0.000 2.224 130 G HA2 0.065 4.025 3.960 0.000 0.000 0.239 130 G HA3 0.065 4.025 3.960 0.000 0.000 0.239 130 G C 0.335 175.353 174.900 0.197 0.000 1.240 130 G CA -0.233 45.057 45.100 0.316 0.000 0.896 130 G HN 0.370 nan 8.290 nan 0.000 0.496 131 R N 2.163 122.741 120.500 0.130 0.000 2.827 131 R HA 0.218 4.558 4.340 0.000 0.000 0.269 131 R C 0.710 177.031 176.300 0.036 0.000 1.048 131 R CA -0.314 55.817 56.100 0.053 0.000 1.173 131 R CB 0.537 30.814 30.300 -0.038 0.000 1.070 131 R HN 0.378 nan 8.270 nan 0.000 0.498 132 Q N 0.617 120.430 119.800 0.022 0.000 2.304 132 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 132 Q C 1.082 177.083 176.000 0.001 0.000 0.936 132 Q CA 1.437 57.251 55.803 0.019 0.000 0.878 132 Q CB -0.299 28.453 28.738 0.022 0.000 0.983 132 Q HN 0.906 nan 8.270 nan 0.000 0.516 133 D N 0.160 120.554 120.400 -0.011 0.000 2.417 133 D HA -0.073 4.568 4.640 0.000 0.000 0.225 133 D C 0.632 176.919 176.300 -0.021 0.000 0.983 133 D CA 1.087 55.076 54.000 -0.019 0.000 0.949 133 D CB -0.679 40.102 40.800 -0.031 0.000 0.879 133 D HN 0.310 nan 8.370 nan 0.000 0.520 134 G N -0.696 108.093 108.800 -0.018 0.000 2.326 134 G HA2 -0.168 3.793 3.960 0.000 0.000 0.286 134 G HA3 -0.168 3.793 3.960 0.000 0.000 0.286 134 G C -0.137 174.744 174.900 -0.032 0.000 1.096 134 G CA 0.062 45.151 45.100 -0.017 0.000 1.003 134 G HN 0.409 nan 8.290 nan 0.000 0.503 135 V N 0.071 119.956 119.914 -0.049 0.000 2.539 135 V HA 0.812 4.932 4.120 0.000 0.000 0.292 135 V C 1.365 177.416 176.094 -0.072 0.000 1.045 135 V CA -0.225 62.035 62.300 -0.066 0.000 0.945 135 V CB 1.477 33.245 31.823 -0.092 0.000 0.993 135 V HN 1.282 nan 8.190 nan 0.000 0.464 136 L N 3.861 125.042 121.223 -0.070 0.000 2.462 136 L HA 0.610 4.951 4.340 0.000 0.000 0.272 136 L C 0.161 176.953 176.870 -0.131 0.000 1.166 136 L CA -0.132 54.665 54.840 -0.072 0.000 0.880 136 L CB -0.187 41.839 42.059 -0.055 0.000 1.142 136 L HN 0.965 nan 8.230 nan 0.000 0.473 137 Q N 2.201 121.896 119.800 -0.174 0.000 2.257 137 Q HA 0.529 4.869 4.340 0.000 0.000 0.255 137 Q C -0.744 174.982 176.000 -0.457 0.000 0.920 137 Q CA -0.168 55.427 55.803 -0.347 0.000 0.927 137 Q CB 1.462 29.952 28.738 -0.413 0.000 1.229 137 Q HN 0.852 nan 8.270 nan 0.000 0.433 138 D N 3.131 123.252 120.400 -0.465 0.000 2.193 138 D HA 0.433 5.073 4.640 0.000 0.000 0.244 138 D C -1.492 174.552 176.300 -0.427 0.000 1.064 138 D CA -0.304 53.499 54.000 -0.327 0.000 0.845 138 D CB 0.628 41.325 40.800 -0.172 0.000 1.148 138 D HN 0.488 nan 8.370 nan 0.000 0.464 139 W N 2.835 124.148 121.300 0.021 0.000 2.606 139 W HA 0.568 5.228 4.660 0.000 0.000 0.332 139 W C -0.885 175.640 176.519 0.010 0.000 1.052 139 W CA -1.025 56.333 57.345 0.022 0.000 1.223 139 W CB 1.623 31.083 29.460 -0.001 0.000 1.383 139 W HN 0.034 nan 8.180 nan 0.000 0.524 140 V N 4.944 125.029 119.914 0.286 0.000 2.378 140 V HA 0.443 4.563 4.120 0.000 0.000 0.288 140 V C -0.343 175.836 176.094 0.143 0.000 1.016 140 V CA -0.805 61.595 62.300 0.167 0.000 0.840 140 V CB 0.967 32.868 31.823 0.130 0.000 0.994 140 V HN 0.414 nan 8.190 nan 0.000 0.431 141 I N 4.187 124.812 120.570 0.092 0.000 2.583 141 I HA 0.421 4.591 4.170 0.000 0.000 0.276 141 I C -0.440 175.729 176.117 0.087 0.000 1.089 141 I CA -0.091 61.244 61.300 0.058 0.000 1.103 141 I CB 1.572 39.523 38.000 -0.082 0.000 1.209 141 I HN 0.459 nan 8.210 nan 0.000 0.484 142 D N 2.538 123.015 120.400 0.129 0.000 2.469 142 D HA 0.178 4.818 4.640 0.000 0.000 0.213 142 D C -0.237 176.179 176.300 0.194 0.000 1.135 142 D CA 0.391 54.477 54.000 0.142 0.000 0.834 142 D CB 0.847 41.715 40.800 0.114 0.000 1.009 142 D HN 0.360 nan 8.370 nan 0.000 0.507 143 D N 0.542 121.089 120.400 0.244 0.000 2.788 143 D HA 0.119 4.759 4.640 0.000 0.000 0.247 143 D C -0.791 175.647 176.300 0.229 0.000 1.236 143 D CA -0.412 53.738 54.000 0.249 0.000 0.898 143 D CB 2.528 43.482 40.800 0.257 0.000 1.401 143 D HN -0.049 nan 8.370 nan 0.000 0.549 144 C N 3.834 123.194 119.300 0.101 0.000 2.347 144 C HA 0.429 4.889 4.460 0.000 0.000 0.353 144 C C 1.890 176.852 174.990 -0.048 0.000 1.273 144 C CA -0.478 58.424 59.018 -0.192 0.000 1.861 144 C CB -1.393 26.189 27.740 -0.264 0.000 2.420 144 C HN 0.709 nan 8.230 nan 0.000 0.542 145 I N 4.079 124.605 120.570 -0.072 0.000 3.645 145 I HA 0.552 4.722 4.170 0.000 0.000 0.300 145 I C 0.824 176.954 176.117 0.021 0.000 1.260 145 I CA 0.598 61.940 61.300 0.069 0.000 1.365 145 I CB -0.126 37.957 38.000 0.139 0.000 1.077 145 I HN 0.786 nan 8.210 nan 0.000 0.439 146 G N 0.734 109.492 108.800 -0.069 0.000 2.316 146 G HA2 0.247 4.207 3.960 0.000 0.000 0.296 146 G HA3 0.247 4.207 3.960 0.000 0.000 0.296 146 G C -2.194 172.622 174.900 -0.140 0.000 1.399 146 G CA -0.814 44.244 45.100 -0.069 0.000 0.833 146 G HN 0.100 nan 8.290 nan 0.000 0.565 147 N N -0.729 117.828 118.700 -0.239 0.000 2.225 147 N HA 0.619 5.360 4.740 0.000 0.000 0.298 147 N C -1.700 173.462 175.510 -0.579 0.000 1.076 147 N CA -0.313 52.487 53.050 -0.415 0.000 0.792 147 N CB 2.392 40.548 38.487 -0.551 0.000 1.498 147 N HN 0.495 nan 8.380 nan 0.000 0.474 148 W N 0.750 121.726 121.300 -0.540 0.000 2.785 148 W HA 0.523 5.183 4.660 0.000 0.000 0.333 148 W C -0.563 175.725 176.519 -0.384 0.000 1.062 148 W CA -0.568 56.585 57.345 -0.319 0.000 1.233 148 W CB 1.487 30.825 29.460 -0.203 0.000 1.413 148 W HN 0.237 nan 8.180 nan 0.000 0.489 149 W N 2.475 123.893 121.300 0.196 0.000 2.689 149 W HA 0.511 5.171 4.660 0.000 0.000 0.340 149 W C -0.194 176.391 176.519 0.110 0.000 1.060 149 W CA -1.327 56.114 57.345 0.159 0.000 1.218 149 W CB 2.116 31.644 29.460 0.112 0.000 1.410 149 W HN 0.072 nan 8.180 nan 0.000 0.528 150 R N 4.304 124.988 120.500 0.307 0.000 2.239 150 R HA 0.216 4.556 4.340 0.000 0.000 0.332 150 R C -1.507 174.862 176.300 0.116 0.000 0.988 150 R CA -1.466 54.735 56.100 0.168 0.000 0.859 150 R CB 1.540 31.914 30.300 0.124 0.000 1.148 150 R HN 0.057 nan 8.270 nan 0.000 0.482 151 P HA -0.057 nan 4.420 nan 0.000 0.219 151 P C -0.581 176.637 177.300 -0.136 0.000 1.150 151 P CA 0.987 64.090 63.100 0.004 0.000 0.814 151 P CB 0.453 32.191 31.700 0.064 0.000 0.787 152 N N -1.690 116.938 118.700 -0.119 0.000 3.255 152 N HA 0.392 5.132 4.740 0.000 0.000 0.359 152 N C -0.660 174.668 175.510 -0.303 0.000 1.463 152 N CA -0.612 52.278 53.050 -0.267 0.000 0.695 152 N CB 0.263 38.689 38.487 -0.102 0.000 1.581 152 N HN -0.253 nan 8.380 nan 0.000 0.622 153 F N 0.721 120.679 119.950 0.012 0.000 2.975 153 F HA 0.419 4.946 4.527 0.000 0.000 0.311 153 F C -0.283 175.420 175.800 -0.161 0.000 1.239 153 F CA -0.217 57.843 58.000 0.100 0.000 1.282 153 F CB -0.404 38.646 39.000 0.083 0.000 1.071 153 F HN 0.218 nan 8.300 nan 0.000 0.516 154 E N -0.839 119.327 120.200 -0.058 0.000 2.423 154 E HA 0.349 4.700 4.350 0.000 0.000 0.269 154 E C -1.971 174.613 176.600 -0.028 0.000 0.948 154 E CA -2.068 54.089 56.400 -0.405 0.000 0.802 154 E CB 1.087 30.663 29.700 -0.206 0.000 1.339 154 E HN -0.209 nan 8.360 nan 0.000 0.445 155 P HA -0.111 nan 4.420 nan 0.000 0.214 155 P C -2.109 175.221 177.300 0.050 0.000 1.169 155 P CA 1.335 64.528 63.100 0.156 0.000 0.908 155 P CB -1.164 30.585 31.700 0.081 0.000 0.791 156 P HA -0.076 nan 4.420 nan 0.000 0.261 156 P C -0.551 176.562 177.300 -0.312 0.000 1.158 156 P CA 1.371 64.350 63.100 -0.202 0.000 0.758 156 P CB -0.091 31.553 31.700 -0.093 0.000 0.763 157 Q N 1.854 121.357 119.800 -0.494 0.000 2.372 157 Q HA 0.575 4.916 4.340 0.000 0.000 0.273 157 Q C -1.163 174.610 176.000 -0.378 0.000 1.078 157 Q CA -0.635 55.001 55.803 -0.279 0.000 0.806 157 Q CB 2.035 30.761 28.738 -0.019 0.000 1.332 157 Q HN 0.378 nan 8.270 nan 0.000 0.435 158 Y N 0.133 120.568 120.300 0.225 0.000 2.512 158 Y HA 0.337 4.887 4.550 0.000 0.000 0.348 158 Y C -1.907 173.776 175.900 -0.360 0.000 0.990 158 Y CA -2.538 55.488 58.100 -0.123 0.000 1.033 158 Y CB 1.445 39.545 38.460 -0.600 0.000 1.259 158 Y HN 0.480 nan 8.280 nan 0.000 0.461 159 P HA -0.013 nan 4.420 nan 0.000 0.263 159 P C -1.341 175.929 177.300 -0.051 0.000 1.386 159 P CA 0.878 63.505 63.100 -0.788 0.000 0.797 159 P CB -0.442 30.703 31.700 -0.926 0.000 1.381 160 Y N -3.454 116.990 120.300 0.240 0.000 2.677 160 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 160 Y C -1.056 174.858 175.900 0.025 0.000 1.196 160 Y CA -2.009 56.164 58.100 0.123 0.000 1.059 160 Y CB 0.135 38.585 38.460 -0.016 0.000 1.315 160 Y HN -0.361 nan 8.280 nan 0.000 0.455 161 I N 3.866 124.370 120.570 -0.111 0.000 2.297 161 I HA 0.367 4.537 4.170 0.000 0.000 0.291 161 I C -2.247 173.860 176.117 -0.016 0.000 1.033 161 I CA -1.824 59.341 61.300 -0.225 0.000 1.253 161 I CB 0.984 38.631 38.000 -0.589 0.000 1.396 161 I HN 0.401 nan 8.210 nan 0.000 0.476 162 P HA -0.047 nan 4.420 nan 0.000 0.265 162 P C 0.593 177.849 177.300 -0.073 0.000 1.187 162 P CA 0.025 63.152 63.100 0.045 0.000 0.766 162 P CB 0.797 32.510 31.700 0.021 0.000 0.820 163 A N 3.086 125.900 122.820 -0.010 0.000 2.024 163 A HA -0.209 4.112 4.320 0.000 0.000 0.220 163 A C 1.634 179.212 177.584 -0.010 0.000 1.164 163 A CA 1.514 53.533 52.037 -0.029 0.000 0.643 163 A CB -1.261 17.729 19.000 -0.017 0.000 0.806 163 A HN 0.795 nan 8.150 nan 0.000 0.451 164 H N -1.636 117.403 119.070 -0.052 0.000 2.539 164 H HA 0.282 4.838 4.556 0.000 0.000 0.267 164 H C -0.028 175.275 175.328 -0.041 0.000 0.982 164 H CA -0.212 55.811 56.048 -0.043 0.000 1.146 164 H CB -0.403 29.338 29.762 -0.035 0.000 1.382 164 H HN 0.267 nan 8.280 nan 0.000 0.577 165 I N 2.958 123.264 120.570 -0.441 0.000 2.336 165 I HA 0.047 4.217 4.170 0.000 0.000 0.292 165 I C 1.157 177.154 176.117 -0.201 0.000 0.991 165 I CA -0.034 61.043 61.300 -0.373 0.000 1.227 165 I CB 1.970 39.723 38.000 -0.412 0.000 1.366 165 I HN 0.180 nan 8.210 nan 0.000 0.466 166 T N 1.211 115.688 114.554 -0.129 0.000 3.056 166 T HA 0.113 4.463 4.350 0.000 0.000 0.241 166 T C 0.883 175.553 174.700 -0.050 0.000 1.006 166 T CA 0.148 62.201 62.100 -0.078 0.000 1.115 166 T CB 0.087 68.936 68.868 -0.031 0.000 0.939 166 T HN 0.546 nan 8.240 nan 0.000 0.462 167 K N 2.751 123.134 120.400 -0.029 0.000 2.679 167 K HA 0.612 4.932 4.320 0.000 0.000 0.188 167 K C -3.119 173.473 176.600 -0.013 0.000 1.055 167 K CA -2.213 54.108 56.287 0.056 0.000 1.006 167 K CB -0.185 32.425 32.500 0.183 0.000 1.317 167 K HN 0.388 nan 8.250 nan 0.000 0.584 168 P HA 0.073 nan 4.420 nan 0.000 0.265 168 P C -0.058 177.255 177.300 0.022 0.000 1.193 168 P CA -0.120 62.980 63.100 -0.000 0.000 0.765 168 P CB 1.364 33.142 31.700 0.129 0.000 0.823 169 K N 1.291 121.590 120.400 -0.167 0.000 2.155 169 K HA -0.050 4.270 4.320 0.000 0.000 0.203 169 K C 0.932 177.609 176.600 0.128 0.000 1.052 169 K CA 1.186 57.333 56.287 -0.234 0.000 0.948 169 K CB 0.191 32.336 32.500 -0.592 0.000 0.728 169 K HN 0.609 nan 8.250 nan 0.000 0.448 170 E N 0.269 120.570 120.200 0.168 0.000 2.272 170 E HA 0.131 4.482 4.350 0.000 0.000 0.269 170 E C -1.470 175.283 176.600 0.256 0.000 0.877 170 E CA -0.499 56.024 56.400 0.204 0.000 0.755 170 E CB 1.466 31.248 29.700 0.136 0.000 1.192 170 E HN 0.158 nan 8.360 nan 0.000 0.422 171 H N 4.836 123.956 119.070 0.083 0.000 2.762 171 H HA 0.304 4.860 4.556 0.000 0.000 0.310 171 H C -1.293 173.946 175.328 -0.147 0.000 1.004 171 H CA -0.740 55.239 56.048 -0.115 0.000 1.267 171 H CB 1.173 30.933 29.762 -0.003 0.000 1.437 171 H HN 0.353 nan 8.280 nan 0.000 0.498 172 K N 5.150 125.239 120.400 -0.518 0.000 2.211 172 K HA 0.210 4.530 4.320 0.000 0.000 0.275 172 K C -0.922 175.321 176.600 -0.595 0.000 1.024 172 K CA -0.667 55.370 56.287 -0.417 0.000 0.887 172 K CB 0.915 33.303 32.500 -0.187 0.000 1.084 172 K HN 0.529 nan 8.250 nan 0.000 0.463 173 K N 4.743 124.867 120.400 -0.459 0.000 2.345 173 K HA 0.324 4.644 4.320 0.000 0.000 0.255 173 K C -1.393 175.079 176.600 -0.214 0.000 0.934 173 K CA -0.787 55.270 56.287 -0.384 0.000 0.801 173 K CB 0.830 33.133 32.500 -0.327 0.000 1.137 173 K HN 0.314 nan 8.250 nan 0.000 0.424 174 L N 4.994 126.057 121.223 -0.266 0.000 2.317 174 L HA 0.533 4.874 4.340 0.000 0.000 0.281 174 L C -0.919 175.752 176.870 -0.331 0.000 1.024 174 L CA -0.131 54.616 54.840 -0.155 0.000 0.810 174 L CB 0.769 42.799 42.059 -0.048 0.000 1.240 174 L HN 0.571 nan 8.230 nan 0.000 0.427 175 F N 2.389 122.316 119.950 -0.038 0.000 2.546 175 F HA 0.532 5.059 4.527 0.000 0.000 0.320 175 F C -0.011 175.763 175.800 -0.043 0.000 1.076 175 F CA -0.833 57.152 58.000 -0.024 0.000 0.928 175 F CB 1.824 40.801 39.000 -0.038 0.000 1.189 175 F HN 0.196 nan 8.300 nan 0.000 0.465 176 L N 2.941 124.248 121.223 0.139 0.000 2.319 176 L HA 0.560 4.900 4.340 0.000 0.000 0.280 176 L C -1.028 175.869 176.870 0.045 0.000 1.099 176 L CA -0.342 54.496 54.840 -0.002 0.000 0.828 176 L CB 0.743 42.684 42.059 -0.196 0.000 1.150 176 L HN 0.403 nan 8.230 nan 0.000 0.442 177 V N 5.505 125.432 119.914 0.021 0.000 2.304 177 V HA 0.240 4.360 4.120 0.000 0.000 0.278 177 V C -0.297 175.855 176.094 0.095 0.000 1.018 177 V CA -0.625 61.714 62.300 0.064 0.000 0.814 177 V CB 1.298 33.141 31.823 0.032 0.000 1.021 177 V HN 0.738 nan 8.190 nan 0.000 0.440 178 Q N 5.049 124.917 119.800 0.113 0.000 2.281 178 Q HA 0.370 4.710 4.340 0.000 0.000 0.267 178 Q C -0.513 175.602 176.000 0.191 0.000 1.053 178 Q CA -0.008 55.875 55.803 0.134 0.000 0.905 178 Q CB 0.965 29.777 28.738 0.124 0.000 1.195 178 Q HN 0.590 nan 8.270 nan 0.000 0.398 179 L N 2.416 123.763 121.223 0.207 0.000 2.453 179 L HA 0.095 4.435 4.340 0.000 0.000 0.261 179 L C 0.979 178.011 176.870 0.270 0.000 1.179 179 L CA -0.671 54.319 54.840 0.251 0.000 0.813 179 L CB 0.306 42.467 42.059 0.170 0.000 1.110 179 L HN 0.523 nan 8.230 nan 0.000 0.466 180 Q N 0.905 120.820 119.800 0.193 0.000 2.397 180 Q HA 0.002 4.342 4.340 0.000 0.000 0.193 180 Q C 0.789 176.701 176.000 -0.147 0.000 1.083 180 Q CA -0.253 55.574 55.803 0.041 0.000 1.108 180 Q CB 0.490 29.192 28.738 -0.060 0.000 1.172 180 Q HN 0.615 nan 8.270 nan 0.000 0.617 181 E N 0.034 119.919 120.200 -0.525 0.000 2.085 181 E HA -0.140 4.210 4.350 0.000 0.000 0.194 181 E C -0.314 175.797 176.600 -0.815 0.000 0.994 181 E CA 1.263 56.972 56.400 -1.151 0.000 0.801 181 E CB 0.424 29.638 29.700 -0.811 0.000 0.743 181 E HN 0.268 nan 8.360 nan 0.000 0.453 182 K N -1.237 118.841 120.400 -0.535 0.000 2.480 182 K HA 0.730 5.050 4.320 0.000 0.000 0.258 182 K C -1.487 174.875 176.600 -0.396 0.000 0.990 182 K CA -0.606 55.336 56.287 -0.575 0.000 0.857 182 K CB 2.375 34.614 32.500 -0.435 0.000 1.384 182 K HN 0.040 nan 8.250 nan 0.000 0.446 183 A N 1.007 123.575 122.820 -0.420 0.000 2.599 183 A HA 0.565 4.886 4.320 0.000 0.000 0.294 183 A C -2.280 174.906 177.584 -0.663 0.000 1.055 183 A CA -0.697 51.040 52.037 -0.500 0.000 0.683 183 A CB 1.321 20.013 19.000 -0.513 0.000 1.278 183 A HN 0.512 nan 8.150 nan 0.000 0.412 184 L N 1.256 122.029 121.223 -0.749 0.000 2.333 184 L HA 0.941 5.282 4.340 0.000 0.000 0.280 184 L C -1.693 174.758 176.870 -0.697 0.000 1.004 184 L CA -0.322 54.162 54.840 -0.594 0.000 0.820 184 L CB 0.718 42.580 42.059 -0.328 0.000 1.247 184 L HN 0.580 nan 8.230 nan 0.000 0.416 185 F N 3.239 123.114 119.950 -0.125 0.000 2.613 185 F HA 0.898 5.425 4.527 0.000 0.000 0.342 185 F C 0.180 176.018 175.800 0.062 0.000 1.066 185 F CA -0.532 57.472 58.000 0.006 0.000 1.002 185 F CB 1.836 40.902 39.000 0.109 0.000 1.319 185 F HN 0.570 nan 8.300 nan 0.000 0.495 186 A N 0.818 123.832 122.820 0.323 0.000 2.353 186 A HA 0.715 5.035 4.320 0.000 0.000 0.299 186 A C -1.686 176.015 177.584 0.195 0.000 1.089 186 A CA -0.622 51.541 52.037 0.209 0.000 0.736 186 A CB 0.888 19.965 19.000 0.129 0.000 1.195 186 A HN 0.472 nan 8.150 nan 0.000 0.447 187 V N 4.258 124.281 119.914 0.181 0.000 2.407 187 V HA 0.347 4.467 4.120 0.000 0.000 0.278 187 V C -2.250 173.894 176.094 0.084 0.000 1.037 187 V CA -1.783 60.589 62.300 0.119 0.000 0.900 187 V CB 1.417 33.311 31.823 0.118 0.000 0.983 187 V HN 0.768 nan 8.190 nan 0.000 0.459 188 P HA 0.029 nan 4.420 nan 0.000 0.265 188 P C 0.639 177.985 177.300 0.076 0.000 1.193 188 P CA -0.137 62.999 63.100 0.060 0.000 0.765 188 P CB 0.350 32.090 31.700 0.066 0.000 0.823 189 K N 3.558 123.969 120.400 0.018 0.000 2.519 189 K HA -0.154 4.166 4.320 0.000 0.000 0.196 189 K C 0.700 177.293 176.600 -0.011 0.000 1.041 189 K CA 1.284 57.578 56.287 0.011 0.000 0.954 189 K CB -0.390 32.111 32.500 0.002 0.000 0.774 189 K HN 0.355 nan 8.250 nan 0.000 0.480 190 N N -0.540 118.138 118.700 -0.036 0.000 2.282 190 N HA -0.048 4.692 4.740 0.000 0.000 0.185 190 N C -0.428 174.949 175.510 -0.221 0.000 1.099 190 N CA -0.066 52.902 53.050 -0.138 0.000 0.878 190 N CB -0.048 38.286 38.487 -0.255 0.000 0.993 190 N HN 0.134 nan 8.380 nan 0.000 0.481 191 Y N 0.794 121.048 120.300 -0.077 0.000 2.534 191 Y HA 0.464 5.014 4.550 0.000 0.000 0.329 191 Y C 0.400 176.263 175.900 -0.061 0.000 1.154 191 Y CA -0.834 57.225 58.100 -0.068 0.000 1.192 191 Y CB 1.547 39.968 38.460 -0.065 0.000 1.275 191 Y HN -0.215 nan 8.280 nan 0.000 0.491 192 K N 2.722 123.180 120.400 0.098 0.000 2.413 192 K HA 0.424 4.745 4.320 0.000 0.000 0.257 192 K C -1.651 174.954 176.600 0.008 0.000 0.946 192 K CA -0.686 55.618 56.287 0.029 0.000 0.823 192 K CB 1.089 33.585 32.500 -0.007 0.000 1.109 192 K HN 0.748 nan 8.250 nan 0.000 0.427 193 L N 5.988 127.170 121.223 -0.068 0.000 2.319 193 L HA 0.384 4.724 4.340 0.000 0.000 0.280 193 L C -0.668 176.083 176.870 -0.199 0.000 1.099 193 L CA -0.444 54.290 54.840 -0.177 0.000 0.828 193 L CB 1.029 42.867 42.059 -0.370 0.000 1.150 193 L HN 0.491 nan 8.230 nan 0.000 0.442 194 V N 2.436 122.287 119.914 -0.105 0.000 2.962 194 V HA 0.917 5.037 4.120 0.000 0.000 0.313 194 V C -0.369 175.690 176.094 -0.058 0.000 1.099 194 V CA -0.443 61.826 62.300 -0.051 0.000 0.971 194 V CB 1.686 33.568 31.823 0.098 0.000 1.028 194 V HN 0.909 nan 8.190 nan 0.000 0.430 195 A N 2.794 125.595 122.820 -0.032 0.000 2.256 195 A HA 0.906 5.226 4.320 0.000 0.000 0.317 195 A C 0.299 177.925 177.584 0.070 0.000 1.318 195 A CA -0.051 51.992 52.037 0.009 0.000 0.894 195 A CB 0.319 19.325 19.000 0.009 0.000 1.165 195 A HN 2.155 nan 8.150 nan 0.000 0.525 196 A N 5.499 128.280 122.820 -0.066 0.000 2.276 196 A HA 0.717 5.037 4.320 0.000 0.000 0.300 196 A C -2.455 174.851 177.584 -0.464 0.000 1.235 196 A CA -1.676 50.211 52.037 -0.250 0.000 0.867 196 A CB 0.012 18.756 19.000 -0.426 0.000 1.137 196 A HN 0.597 nan 8.150 nan 0.000 0.527 197 P HA 0.094 nan 4.420 nan 0.000 0.271 197 P C 0.938 177.687 177.300 -0.918 0.000 1.218 197 P CA -0.240 62.060 63.100 -1.333 0.000 0.780 197 P CB 0.736 31.567 31.700 -1.447 0.000 0.901 198 L N 1.829 122.662 121.223 -0.649 0.000 2.012 198 L HA -0.226 4.115 4.340 0.000 0.000 0.210 198 L C 2.560 179.274 176.870 -0.261 0.000 1.073 198 L CA 1.889 56.520 54.840 -0.347 0.000 0.748 198 L CB -1.150 40.810 42.059 -0.166 0.000 0.891 198 L HN 0.374 nan 8.230 nan 0.000 0.431 199 F N 0.765 120.649 119.950 -0.111 0.000 2.250 199 F HA -0.195 4.333 4.527 0.001 0.000 0.301 199 F C 2.326 178.113 175.800 -0.023 0.000 1.077 199 F CA 1.330 59.311 58.000 -0.032 0.000 1.348 199 F CB -1.003 37.977 39.000 -0.032 0.000 1.040 199 F HN 0.050 nan 8.300 nan 0.000 0.509 200 E N 1.369 121.321 120.200 -0.414 0.000 2.153 200 E HA -0.138 4.212 4.350 0.000 0.000 0.194 200 E C 1.774 178.259 176.600 -0.191 0.000 0.988 200 E CA 1.699 57.976 56.400 -0.205 0.000 0.811 200 E CB -0.490 28.974 29.700 -0.393 0.000 0.746 200 E HN 0.621 nan 8.360 nan 0.000 0.466 201 L N -0.814 120.221 121.223 -0.315 0.000 2.202 201 L HA 0.087 4.427 4.340 0.000 0.000 0.205 201 L C 0.820 177.664 176.870 -0.043 0.000 1.083 201 L CA -0.076 54.563 54.840 -0.335 0.000 0.790 201 L CB -0.416 41.393 42.059 -0.416 0.000 0.942 201 L HN 0.130 nan 8.230 nan 0.000 0.452 202 Y N 2.357 122.609 120.300 -0.079 0.000 2.610 202 Y HA -0.109 4.441 4.550 0.000 0.000 0.332 202 Y C 0.834 176.752 175.900 0.030 0.000 1.201 202 Y CA 0.033 58.131 58.100 -0.004 0.000 1.465 202 Y CB 0.037 38.512 38.460 0.026 0.000 1.283 202 Y HN 0.168 nan 8.280 nan 0.000 0.563 203 D N 3.138 123.184 120.400 -0.590 0.000 2.811 203 D HA -0.283 4.357 4.640 0.000 0.000 0.231 203 D C -0.838 175.377 176.300 -0.141 0.000 1.157 203 D CA 1.310 55.048 54.000 -0.435 0.000 0.716 203 D CB -1.305 39.195 40.800 -0.500 0.000 1.077 203 D HN 0.618 nan 8.370 nan 0.000 0.428 204 N N -1.031 117.637 118.700 -0.054 0.000 2.644 204 N HA 0.488 5.228 4.740 0.000 0.000 0.313 204 N C 1.005 176.546 175.510 0.052 0.000 1.863 204 N CA 0.415 53.487 53.050 0.038 0.000 0.918 204 N CB 0.094 38.666 38.487 0.141 0.000 1.320 204 N HN 0.158 nan 8.380 nan 0.000 0.490 205 A N 0.787 123.604 122.820 -0.005 0.000 1.940 205 A HA -0.004 4.317 4.320 0.000 0.000 0.219 205 A C -0.448 177.116 177.584 -0.032 0.000 1.176 205 A CA 1.215 53.243 52.037 -0.015 0.000 0.631 205 A CB -1.019 17.970 19.000 -0.018 0.000 0.814 205 A HN 0.355 nan 8.150 nan 0.000 0.446 206 P HA -0.088 nan 4.420 nan 0.000 0.218 206 P C 1.601 178.839 177.300 -0.103 0.000 1.148 206 P CA 1.744 64.814 63.100 -0.049 0.000 0.822 206 P CB -0.272 31.407 31.700 -0.034 0.000 0.784 207 G N -2.481 106.231 108.800 -0.148 0.000 2.426 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 207 G C 0.639 175.105 174.900 -0.722 0.000 1.156 207 G CA 0.477 45.321 45.100 -0.427 0.000 0.802 207 G HN 0.261 nan 8.290 nan 0.000 0.534 208 Y N -0.091 120.118 120.300 -0.152 0.000 2.563 208 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 208 Y C 1.297 177.084 175.900 -0.189 0.000 1.126 208 Y CA -0.391 57.589 58.100 -0.199 0.000 1.231 208 Y CB 0.901 39.200 38.460 -0.268 0.000 1.288 208 Y HN 0.419 nan 8.280 nan 0.000 0.537 209 G N 1.541 110.302 108.800 -0.065 0.000 2.781 209 G HA2 -0.200 3.761 3.960 0.000 0.000 0.683 209 G HA3 -0.200 3.761 3.960 0.000 0.000 0.683 209 G C -2.055 172.756 174.900 -0.148 0.000 1.390 209 G CA -0.482 44.546 45.100 -0.121 0.000 0.850 209 G HN 0.014 nan 8.290 nan 0.000 0.557 210 P HA 0.028 nan 4.420 nan 0.000 0.221 210 P C 2.009 179.047 177.300 -0.437 0.000 1.150 210 P CA 1.292 64.258 63.100 -0.224 0.000 0.800 210 P CB 0.174 31.753 31.700 -0.202 0.000 0.787 211 I N -0.664 119.479 120.570 -0.712 0.000 2.206 211 I HA -0.145 4.025 4.170 0.000 0.000 0.239 211 I C 2.635 178.547 176.117 -0.341 0.000 1.078 211 I CA 1.004 61.773 61.300 -0.885 0.000 1.367 211 I CB -0.596 36.766 38.000 -1.064 0.000 1.078 211 I HN -0.237 nan 8.210 nan 0.000 0.413 212 I N 0.859 121.271 120.570 -0.262 0.000 2.163 212 I HA -0.339 3.832 4.170 0.000 0.000 0.243 212 I C 2.741 178.783 176.117 -0.126 0.000 1.085 212 I CA 1.958 63.160 61.300 -0.165 0.000 1.347 212 I CB -0.380 37.543 38.000 -0.129 0.000 1.044 212 I HN 0.346 nan 8.210 nan 0.000 0.408 213 S N 0.044 115.692 115.700 -0.087 0.000 2.442 213 S HA -0.131 4.339 4.470 0.000 0.000 0.236 213 S C 1.837 176.446 174.600 0.014 0.000 1.007 213 S CA 1.123 59.295 58.200 -0.047 0.000 0.965 213 S CB -0.612 62.580 63.200 -0.012 0.000 0.773 213 S HN 0.533 nan 8.310 nan 0.000 0.504 214 S N 1.051 116.784 115.700 0.054 0.000 2.593 214 S HA 0.324 4.794 4.470 0.000 0.000 0.217 214 S C 1.480 176.172 174.600 0.154 0.000 0.966 214 S CA -0.193 58.098 58.200 0.153 0.000 0.914 214 S CB -0.653 62.706 63.200 0.264 0.000 0.776 214 S HN 0.469 nan 8.310 nan 0.000 0.523 215 L N 1.148 122.420 121.223 0.082 0.000 2.079 215 L HA -0.031 4.310 4.340 0.000 0.000 0.210 215 L C -0.709 176.223 176.870 0.104 0.000 1.081 215 L CA 1.261 56.146 54.840 0.075 0.000 0.752 215 L CB -1.616 40.438 42.059 -0.007 0.000 0.896 215 L HN 0.265 nan 8.230 nan 0.000 0.433 216 P HA -0.178 nan 4.420 nan 0.000 0.215 216 P C 1.389 178.772 177.300 0.138 0.000 1.153 216 P CA 1.197 64.361 63.100 0.106 0.000 0.853 216 P CB 0.088 31.849 31.700 0.102 0.000 0.788 217 Q N -0.584 119.318 119.800 0.169 0.000 2.020 217 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 217 Q C 2.241 178.326 176.000 0.141 0.000 0.982 217 Q CA 1.343 57.237 55.803 0.152 0.000 0.838 217 Q CB -1.271 27.576 28.738 0.182 0.000 0.899 217 Q HN 0.183 nan 8.270 nan 0.000 0.423 218 L N 0.071 121.391 121.223 0.160 0.000 2.051 218 L HA -0.231 4.110 4.340 0.000 0.000 0.214 218 L C 2.054 179.071 176.870 0.245 0.000 1.076 218 L CA 1.063 56.006 54.840 0.172 0.000 0.758 218 L CB -0.545 41.624 42.059 0.183 0.000 0.890 218 L HN 0.292 nan 8.230 nan 0.000 0.433 219 L N -0.687 120.705 121.223 0.283 0.000 2.478 219 L HA -0.083 4.257 4.340 0.000 0.000 0.223 219 L C 2.741 179.854 176.870 0.404 0.000 1.140 219 L CA 0.846 55.960 54.840 0.457 0.000 0.842 219 L CB -0.580 41.730 42.059 0.417 0.000 0.953 219 L HN 0.369 nan 8.230 nan 0.000 0.452 220 S N 1.263 117.093 115.700 0.217 0.000 2.419 220 S HA -0.209 4.261 4.470 0.000 0.000 0.233 220 S C 2.111 176.717 174.600 0.010 0.000 1.016 220 S CA 0.958 59.236 58.200 0.130 0.000 0.974 220 S CB -0.213 63.033 63.200 0.078 0.000 0.786 220 S HN 0.601 nan 8.310 nan 0.000 0.492 221 R N -0.455 119.983 120.500 -0.103 0.000 2.148 221 R HA 0.120 4.460 4.340 0.000 0.000 0.223 221 R C -0.092 175.973 176.300 -0.393 0.000 1.088 221 R CA 0.282 56.216 56.100 -0.276 0.000 0.985 221 R CB -0.832 29.229 30.300 -0.398 0.000 0.880 221 R HN 0.403 nan 8.270 nan 0.000 0.451 222 F N 2.858 122.641 119.950 -0.278 0.000 2.538 222 F HA 0.038 4.566 4.527 0.000 0.000 0.371 222 F C 0.914 176.301 175.800 -0.688 0.000 1.087 222 F CA -0.397 57.283 58.000 -0.532 0.000 1.250 222 F CB 0.272 38.820 39.000 -0.753 0.000 1.110 222 F HN 0.106 nan 8.300 nan 0.000 0.570 223 N N 4.280 122.784 118.700 -0.326 0.000 2.439 223 N HA 0.139 4.879 4.740 0.000 0.000 0.243 223 N C -1.290 174.030 175.510 -0.317 0.000 1.088 223 N CA -0.400 52.496 53.050 -0.255 0.000 0.940 223 N CB 0.229 38.644 38.487 -0.120 0.000 1.180 223 N HN 0.239 nan 8.380 nan 0.000 0.505 224 F N 3.488 123.391 119.950 -0.078 0.000 2.396 224 F HA 0.362 4.889 4.527 0.000 0.000 0.343 224 F C 0.736 176.248 175.800 -0.480 0.000 1.104 224 F CA -0.669 57.148 58.000 -0.305 0.000 1.161 224 F CB 0.743 39.470 39.000 -0.456 0.000 1.146 224 F HN 0.247 nan 8.300 nan 0.000 0.522 225 I N 4.456 124.868 120.570 -0.264 0.000 2.321 225 I HA 0.138 4.309 4.170 0.000 0.000 0.291 225 I C -0.766 175.082 176.117 -0.449 0.000 0.998 225 I CA -1.173 59.964 61.300 -0.272 0.000 1.227 225 I CB 0.544 38.467 38.000 -0.128 0.000 1.368 225 I HN 0.457 nan 8.210 nan 0.000 0.466 226 Y N 4.948 125.180 120.300 -0.113 0.000 2.518 226 Y HA 0.279 4.829 4.550 0.001 0.000 0.344 226 Y C 0.847 176.654 175.900 -0.155 0.000 0.982 226 Y CA -0.557 57.370 58.100 -0.289 0.000 1.234 226 Y CB -0.050 38.047 38.460 -0.606 0.000 1.114 226 Y HN 0.421 nan 8.280 nan 0.000 0.515 227 N N 5.474 124.169 118.700 -0.009 0.000 2.420 227 N HA 0.212 4.952 4.740 0.000 0.000 0.262 227 N C -0.390 175.218 175.510 0.165 0.000 1.144 227 N CA -0.107 52.981 53.050 0.063 0.000 0.952 227 N CB 1.208 39.672 38.487 -0.039 0.000 1.081 227 N HN 0.523 nan 8.380 nan 0.000 0.480 228 L N 1.125 122.376 121.223 0.047 0.000 2.479 228 L HA 0.281 4.621 4.340 0.000 0.000 0.249 228 L C 0.916 177.552 176.870 -0.388 0.000 1.178 228 L CA -0.815 54.000 54.840 -0.041 0.000 0.811 228 L CB 0.314 42.367 42.059 -0.010 0.000 1.187 228 L HN 0.305 nan 8.230 nan 0.000 0.480 229 E N -0.641 119.411 120.200 -0.246 0.000 2.223 229 E HA 0.090 4.440 4.350 0.000 0.000 0.282 229 E C -0.439 175.992 176.600 -0.282 0.000 1.046 229 E CA -0.096 56.151 56.400 -0.256 0.000 0.857 229 E CB 0.534 30.168 29.700 -0.110 0.000 1.055 229 E HN 0.526 nan 8.360 nan 0.000 0.409 230 H N -0.014 119.081 119.070 0.041 0.000 2.539 230 H HA 0.053 4.610 4.556 0.000 0.000 0.269 230 H C 1.175 176.514 175.328 0.018 0.000 0.980 230 H CA 0.474 56.542 56.048 0.033 0.000 1.152 230 H CB 0.061 29.844 29.762 0.035 0.000 1.407 230 H HN 0.682 nan 8.280 nan 0.000 0.564 231 H N 0.000 119.112 119.070 0.070 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.072 56.048 0.040 0.000 1.023 231 H CB 0.000 29.769 29.762 0.011 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496