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 2aqr_1_C DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.574 177.584 -0.016 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 32 A CB 0.000 19.000 19.000 0.000 0.000 0.831 33 S N -0.433 115.256 115.700 -0.019 0.000 2.535 33 S HA 0.716 5.193 4.470 0.012 0.000 0.272 33 S C -1.742 172.842 174.600 -0.028 0.000 1.149 33 S CA -0.483 57.700 58.200 -0.028 0.000 0.888 33 S CB 0.858 64.045 63.200 -0.020 0.000 1.110 33 S HN 1.011 nan 8.310 nan 0.000 0.463 34 I N 3.001 123.547 120.570 -0.039 0.000 2.410 34 I HA 0.409 4.586 4.170 0.012 0.000 0.286 34 I C -0.201 175.905 176.117 -0.017 0.000 1.009 34 I CA -0.445 60.838 61.300 -0.029 0.000 1.111 34 I CB 1.842 39.821 38.000 -0.036 0.000 1.262 34 I HN 0.696 nan 8.210 nan 0.000 0.443 35 E N 6.492 126.689 120.200 -0.004 0.000 2.081 35 E HA 0.394 4.751 4.350 0.012 0.000 0.281 35 E C -1.349 175.261 176.600 0.017 0.000 0.986 35 E CA -0.567 55.838 56.400 0.009 0.000 0.796 35 E CB 1.371 31.075 29.700 0.007 0.000 1.085 35 E HN 0.346 nan 8.360 nan 0.000 0.398 36 V N 5.838 125.773 119.914 0.036 0.000 2.383 36 V HA 0.161 4.288 4.120 0.012 0.000 0.275 36 V C 0.257 176.374 176.094 0.039 0.000 1.036 36 V CA -0.615 61.710 62.300 0.042 0.000 0.889 36 V CB 1.231 33.098 31.823 0.073 0.000 0.985 36 V HN 0.599 nan 8.190 nan 0.000 0.459 37 K N 4.706 125.119 120.400 0.022 0.000 2.312 37 K HA 0.450 4.778 4.320 0.012 0.000 0.287 37 K C -1.026 175.583 176.600 0.015 0.000 1.062 37 K CA -0.272 56.024 56.287 0.015 0.000 0.934 37 K CB 0.965 33.467 32.500 0.004 0.000 1.027 37 K HN 0.501 nan 8.250 nan 0.000 0.478 38 V N 4.996 124.920 119.914 0.016 0.000 2.483 38 V HA 0.271 4.398 4.120 0.012 0.000 0.295 38 V C -0.365 175.724 176.094 -0.009 0.000 1.035 38 V CA -0.721 61.585 62.300 0.011 0.000 0.896 38 V CB 1.572 33.412 31.823 0.028 0.000 0.986 38 V HN 0.830 nan 8.190 nan 0.000 0.447 39 Q N 2.370 122.158 119.800 -0.020 0.000 2.394 39 Q HA 0.447 4.794 4.340 0.012 0.000 0.273 39 Q C -0.816 175.159 176.000 -0.042 0.000 1.089 39 Q CA -0.711 55.075 55.803 -0.029 0.000 0.812 39 Q CB 2.956 31.678 28.738 -0.026 0.000 1.353 39 Q HN 0.763 nan 8.270 nan 0.000 0.438 40 Q N 2.460 122.233 119.800 -0.044 0.000 2.296 40 Q HA 0.241 4.588 4.340 0.012 0.000 0.262 40 Q C -1.173 174.798 176.000 -0.048 0.000 0.981 40 Q CA -0.172 55.599 55.803 -0.054 0.000 0.905 40 Q CB 0.521 29.229 28.738 -0.050 0.000 1.186 40 Q HN 0.530 nan 8.270 nan 0.000 0.399 41 L N 4.065 125.255 121.223 -0.055 0.000 2.319 41 L HA 0.316 4.663 4.340 0.012 0.000 0.280 41 L C -0.214 176.634 176.870 -0.037 0.000 1.099 41 L CA -0.213 54.598 54.840 -0.048 0.000 0.828 41 L CB 0.738 42.761 42.059 -0.060 0.000 1.150 41 L HN 0.664 nan 8.230 nan 0.000 0.442 42 D N 4.961 125.343 120.400 -0.030 0.000 2.330 42 D HA 0.256 4.903 4.640 0.012 0.000 0.249 42 D C -2.078 174.211 176.300 -0.019 0.000 1.306 42 D CA -1.559 52.427 54.000 -0.023 0.000 0.956 42 D CB 2.053 42.840 40.800 -0.021 0.000 1.261 42 D HN 0.120 nan 8.370 nan 0.000 0.544 43 P HA -0.074 nan 4.420 nan 0.000 0.225 43 P C 1.320 178.613 177.300 -0.011 0.000 1.148 43 P CA 0.472 63.563 63.100 -0.014 0.000 0.779 43 P CB 0.727 32.419 31.700 -0.012 0.000 0.780 44 V N -0.445 119.463 119.914 -0.011 0.000 2.391 44 V HA -0.074 4.053 4.120 0.012 0.000 0.237 44 V C 1.442 177.531 176.094 -0.009 0.000 1.046 44 V CA 1.879 64.173 62.300 -0.009 0.000 1.053 44 V CB -1.134 30.685 31.823 -0.008 0.000 0.704 44 V HN 0.054 nan 8.190 nan 0.000 0.475 45 N N 0.069 118.762 118.700 -0.011 0.000 2.353 45 N HA 0.419 5.166 4.740 0.012 0.000 0.185 45 N C 0.486 175.988 175.510 -0.012 0.000 1.098 45 N CA 0.768 53.811 53.050 -0.010 0.000 0.872 45 N CB 0.765 39.246 38.487 -0.011 0.000 0.970 45 N HN 0.580 nan 8.380 nan 0.000 0.467 46 G N 0.535 109.327 108.800 -0.014 0.000 2.770 46 G HA2 -0.185 3.783 3.960 0.012 0.000 0.686 46 G HA3 -0.185 3.783 3.960 0.012 0.000 0.686 46 G C -1.281 173.608 174.900 -0.018 0.000 1.180 46 G CA -1.064 44.027 45.100 -0.015 0.000 0.767 46 G HN 0.058 nan 8.290 nan 0.000 0.646 47 N N 0.806 119.494 118.700 -0.020 0.000 2.453 47 N HA 0.400 5.147 4.740 0.012 0.000 0.253 47 N C 0.189 175.687 175.510 -0.022 0.000 1.252 47 N CA 0.351 53.387 53.050 -0.023 0.000 0.917 47 N CB 0.796 39.268 38.487 -0.025 0.000 1.117 47 N HN 0.640 nan 8.380 nan 0.000 0.442 48 K N 0.714 121.100 120.400 -0.024 0.000 2.427 48 K HA 0.269 4.596 4.320 0.012 0.000 0.252 48 K C -1.275 175.311 176.600 -0.023 0.000 0.931 48 K CA -0.816 55.457 56.287 -0.022 0.000 0.793 48 K CB 1.870 34.357 32.500 -0.023 0.000 1.211 48 K HN 0.368 nan 8.250 nan 0.000 0.426 49 D N 2.168 122.556 120.400 -0.019 0.000 2.458 49 D HA -0.008 4.639 4.640 0.012 0.000 0.243 49 D C 0.895 177.183 176.300 -0.021 0.000 1.146 49 D CA 0.242 54.232 54.000 -0.018 0.000 0.877 49 D CB 1.322 42.115 40.800 -0.013 0.000 1.176 49 D HN 0.371 nan 8.370 nan 0.000 0.461 50 V N -0.348 119.552 119.914 -0.023 0.000 3.432 50 V HA 0.569 4.696 4.120 0.012 0.000 0.298 50 V C 0.794 176.875 176.094 -0.023 0.000 1.464 50 V CA 0.556 62.838 62.300 -0.029 0.000 1.046 50 V CB 0.150 31.946 31.823 -0.045 0.000 0.887 50 V HN 0.764 nan 8.190 nan 0.000 0.441 51 G N 0.876 109.668 108.800 -0.012 0.000 2.250 51 G HA2 0.349 4.316 3.960 0.012 0.000 0.252 51 G HA3 0.349 4.316 3.960 0.012 0.000 0.252 51 G C -0.291 174.615 174.900 0.009 0.000 1.325 51 G CA 0.396 45.494 45.100 -0.004 0.000 1.091 51 G HN 1.382 nan 8.290 nan 0.000 0.476 52 T N -3.241 111.324 114.554 0.019 0.000 2.841 52 T HA 0.753 5.110 4.350 0.012 0.000 0.296 52 T C -1.306 173.433 174.700 0.065 0.000 1.166 52 T CA -0.356 61.767 62.100 0.038 0.000 1.007 52 T CB 2.118 71.005 68.868 0.031 0.000 1.253 52 T HN 1.553 nan 8.240 nan 0.000 0.511 53 V N 1.628 121.602 119.914 0.100 0.000 2.482 53 V HA 0.512 4.639 4.120 0.012 0.000 0.295 53 V C -0.211 175.959 176.094 0.127 0.000 1.026 53 V CA -0.628 61.771 62.300 0.165 0.000 0.856 53 V CB 1.823 33.825 31.823 0.299 0.000 1.001 53 V HN 1.160 nan 8.190 nan 0.000 0.424 54 T N 6.657 121.267 114.554 0.093 0.000 2.767 54 T HA 0.629 4.986 4.350 0.012 0.000 0.288 54 T C -0.116 174.568 174.700 -0.026 0.000 0.963 54 T CA -0.054 62.065 62.100 0.032 0.000 1.019 54 T CB 0.690 69.570 68.868 0.020 0.000 0.923 54 T HN 0.392 nan 8.240 nan 0.000 0.468 55 I N 3.997 124.501 120.570 -0.110 0.000 2.354 55 I HA 0.451 4.628 4.170 0.012 0.000 0.292 55 I C 0.711 176.709 176.117 -0.197 0.000 0.989 55 I CA -0.662 60.458 61.300 -0.300 0.000 1.188 55 I CB 1.464 39.219 38.000 -0.409 0.000 1.342 55 I HN 0.664 nan 8.210 nan 0.000 0.457 56 T N 1.253 115.689 114.554 -0.196 0.000 2.887 56 T HA 0.552 4.910 4.350 0.012 0.000 0.292 56 T C -0.650 173.987 174.700 -0.105 0.000 1.087 56 T CA -1.071 60.965 62.100 -0.107 0.000 1.009 56 T CB 1.945 70.781 68.868 -0.055 0.000 1.203 56 T HN 0.477 nan 8.240 nan 0.000 0.518 57 E N 0.785 120.947 120.200 -0.063 0.000 2.191 57 E HA 0.596 4.953 4.350 0.012 0.000 0.278 57 E C -0.334 176.246 176.600 -0.034 0.000 0.972 57 E CA -0.887 55.478 56.400 -0.057 0.000 0.804 57 E CB 1.722 31.387 29.700 -0.059 0.000 1.110 57 E HN 0.795 nan 8.360 nan 0.000 0.394 58 S N 1.732 117.418 115.700 -0.022 0.000 2.709 58 S HA 0.301 4.778 4.470 0.012 0.000 0.302 58 S C 0.408 174.970 174.600 -0.063 0.000 1.127 58 S CA -0.900 57.303 58.200 0.005 0.000 0.905 58 S CB 1.126 64.378 63.200 0.087 0.000 1.151 58 S HN 0.405 nan 8.310 nan 0.000 0.510 59 N N -0.173 118.453 118.700 -0.123 0.000 2.609 59 N HA 0.054 4.801 4.740 0.012 0.000 0.190 59 N C -0.394 174.687 175.510 -0.714 0.000 1.157 59 N CA 0.831 53.643 53.050 -0.398 0.000 0.918 59 N CB -0.457 37.731 38.487 -0.498 0.000 0.978 59 N HN 0.669 nan 8.380 nan 0.000 0.448 60 Y N -1.035 119.266 120.300 0.002 0.000 2.675 60 Y HA 0.442 5.000 4.550 0.012 0.000 0.248 60 Y C 1.291 177.210 175.900 0.032 0.000 1.161 60 Y CA -0.184 57.926 58.100 0.017 0.000 1.203 60 Y CB 0.791 39.266 38.460 0.025 0.000 1.262 60 Y HN -0.040 nan 8.280 nan 0.000 0.544 61 G N -0.068 108.779 108.800 0.078 0.000 2.354 61 G HA2 -0.020 3.947 3.960 0.012 0.000 0.582 61 G HA3 -0.020 3.947 3.960 0.012 0.000 0.582 61 G C -1.439 173.506 174.900 0.074 0.000 1.316 61 G CA -1.305 43.846 45.100 0.083 0.000 0.995 61 G HN 0.010 nan 8.290 nan 0.000 0.573 62 L N 0.025 121.301 121.223 0.090 0.000 2.380 62 L HA 0.486 4.833 4.340 0.012 0.000 0.273 62 L C 0.496 177.400 176.870 0.056 0.000 1.138 62 L CA -0.716 54.126 54.840 0.004 0.000 0.832 62 L CB 1.075 43.101 42.059 -0.055 0.000 1.124 62 L HN 0.374 nan 8.230 nan 0.000 0.454 63 V N 3.598 123.474 119.914 -0.064 0.000 2.435 63 V HA 0.348 4.475 4.120 0.012 0.000 0.290 63 V C -0.407 175.631 176.094 -0.093 0.000 1.030 63 V CA -0.388 61.946 62.300 0.057 0.000 0.881 63 V CB 1.434 33.295 31.823 0.063 0.000 0.983 63 V HN 0.341 nan 8.190 nan 0.000 0.445 64 F N 2.093 122.136 119.950 0.155 0.000 2.361 64 F HA 0.482 5.016 4.527 0.012 0.000 0.364 64 F C 0.729 176.629 175.800 0.168 0.000 1.117 64 F CA -0.446 57.669 58.000 0.193 0.000 1.071 64 F CB 1.660 40.855 39.000 0.326 0.000 1.188 64 F HN 0.322 nan 8.300 nan 0.000 0.464 65 T N 5.867 120.554 114.554 0.222 0.000 2.801 65 T HA 0.332 4.689 4.350 0.012 0.000 0.306 65 T C -2.560 172.215 174.700 0.126 0.000 1.020 65 T CA -1.416 60.771 62.100 0.144 0.000 0.948 65 T CB 1.076 69.994 68.868 0.082 0.000 0.962 65 T HN 0.225 nan 8.240 nan 0.000 0.465 66 P HA 0.446 nan 4.420 nan 0.000 0.279 66 P C -0.854 176.460 177.300 0.023 0.000 1.252 66 P CA -0.392 62.735 63.100 0.045 0.000 0.811 66 P CB 1.132 32.806 31.700 -0.042 0.000 1.035 67 D N 1.588 121.997 120.400 0.014 0.000 2.823 67 D HA 0.330 4.977 4.640 0.012 0.000 0.255 67 D C -1.001 175.296 176.300 -0.004 0.000 1.257 67 D CA -0.108 53.896 54.000 0.007 0.000 0.803 67 D CB -0.511 40.297 40.800 0.014 0.000 1.384 67 D HN 0.176 nan 8.370 nan 0.000 0.541 68 L N 1.148 122.358 121.223 -0.021 0.000 2.303 68 L HA 0.680 5.027 4.340 0.012 0.000 0.266 68 L C 0.146 176.994 176.870 -0.037 0.000 1.011 68 L CA -0.832 53.988 54.840 -0.034 0.000 0.818 68 L CB 1.972 43.994 42.059 -0.061 0.000 1.326 68 L HN 0.214 nan 8.230 nan 0.000 0.435 69 Q N -0.420 119.356 119.800 -0.040 0.000 2.590 69 Q HA 0.570 4.918 4.340 0.012 0.000 0.295 69 Q C 0.124 176.096 176.000 -0.047 0.000 0.973 69 Q CA -0.387 55.394 55.803 -0.037 0.000 0.768 69 Q CB 1.928 30.652 28.738 -0.023 0.000 1.479 69 Q HN 0.756 nan 8.270 nan 0.000 0.419 70 G N 0.157 108.931 108.800 -0.043 0.000 2.148 70 G HA2 -0.234 3.733 3.960 0.012 0.000 0.254 70 G HA3 -0.234 3.733 3.960 0.012 0.000 0.254 70 G C -0.270 174.592 174.900 -0.063 0.000 0.981 70 G CA 0.587 45.659 45.100 -0.047 0.000 0.670 70 G HN 0.411 nan 8.290 nan 0.000 0.528 71 L N 0.962 122.137 121.223 -0.080 0.000 2.387 71 L HA 0.644 4.991 4.340 0.012 0.000 0.266 71 L C 1.326 178.156 176.870 -0.067 0.000 1.059 71 L CA -0.418 54.351 54.840 -0.117 0.000 0.801 71 L CB 1.527 43.464 42.059 -0.204 0.000 1.223 71 L HN 0.352 nan 8.230 nan 0.000 0.456 72 S N -0.345 115.334 115.700 -0.036 0.000 2.549 72 S HA 0.105 4.582 4.470 0.012 0.000 0.279 72 S C -0.171 174.532 174.600 0.170 0.000 1.321 72 S CA -0.741 57.496 58.200 0.061 0.000 1.054 72 S CB 0.987 64.254 63.200 0.111 0.000 0.899 72 S HN 0.651 nan 8.310 nan 0.000 0.497 73 E N 1.564 121.798 120.200 0.058 0.000 2.452 73 E HA 0.410 4.767 4.350 0.012 0.000 0.261 73 E C 0.617 177.252 176.600 0.057 0.000 0.987 73 E CA 0.698 57.126 56.400 0.047 0.000 0.926 73 E CB -0.182 29.496 29.700 -0.037 0.000 0.934 73 E HN 1.098 nan 8.360 nan 0.000 0.452 74 G N 2.374 111.196 108.800 0.037 0.000 2.331 74 G HA2 -0.068 3.899 3.960 0.012 0.000 0.402 74 G HA3 -0.068 3.899 3.960 0.012 0.000 0.402 74 G C -1.257 173.570 174.900 -0.122 0.000 1.275 74 G CA -0.725 44.331 45.100 -0.074 0.000 1.003 74 G HN 0.541 nan 8.290 nan 0.000 0.500 75 L N 1.335 122.441 121.223 -0.196 0.000 2.312 75 L HA 0.562 4.909 4.340 0.012 0.000 0.281 75 L C 0.146 176.817 176.870 -0.332 0.000 1.070 75 L CA -0.771 53.984 54.840 -0.142 0.000 0.805 75 L CB 1.157 43.178 42.059 -0.064 0.000 1.174 75 L HN 0.548 nan 8.230 nan 0.000 0.434 76 H N 1.683 120.740 119.070 -0.022 0.000 2.600 76 H HA 0.252 4.815 4.556 0.010 0.000 0.357 76 H C -0.002 175.328 175.328 0.004 0.000 1.106 76 H CA -0.709 55.335 56.048 -0.006 0.000 1.193 76 H CB 2.066 31.813 29.762 -0.024 0.000 1.594 76 H HN 0.741 nan 8.280 nan 0.000 0.526 77 G N 1.542 110.428 108.800 0.143 0.000 2.353 77 G HA2 0.149 4.116 3.960 0.012 0.000 0.239 77 G HA3 0.149 4.116 3.960 0.012 0.000 0.239 77 G C -0.970 173.912 174.900 -0.030 0.000 1.295 77 G CA 0.213 45.323 45.100 0.017 0.000 0.884 77 G HN 0.355 nan 8.290 nan 0.000 0.537 78 F N 3.075 122.673 119.950 -0.586 0.000 2.745 78 F HA 0.487 5.022 4.527 0.013 0.000 0.343 78 F C -0.564 174.896 175.800 -0.566 0.000 1.196 78 F CA -1.143 56.596 58.000 -0.435 0.000 1.021 78 F CB 1.058 39.945 39.000 -0.188 0.000 1.297 78 F HN 0.668 nan 8.300 nan 0.000 0.486 79 H N 4.696 123.693 119.070 -0.122 0.000 2.985 79 H HA 0.609 5.172 4.556 0.012 0.000 0.360 79 H C -1.003 174.221 175.328 -0.174 0.000 1.221 79 H CA -1.204 54.701 56.048 -0.238 0.000 1.121 79 H CB 1.712 31.257 29.762 -0.361 0.000 1.854 79 H HN 0.207 nan 8.280 nan 0.000 0.551 80 I N 2.438 122.996 120.570 -0.021 0.000 2.342 80 I HA 0.137 4.314 4.170 0.012 0.000 0.291 80 I C 0.364 176.562 176.117 0.134 0.000 1.010 80 I CA 0.106 61.425 61.300 0.033 0.000 1.308 80 I CB 0.117 38.145 38.000 0.046 0.000 1.400 80 I HN 0.604 nan 8.210 nan 0.000 0.488 81 H N 4.665 123.739 119.070 0.007 0.000 2.525 81 H HA 0.162 4.725 4.556 0.012 0.000 0.340 81 H C 0.787 176.155 175.328 0.067 0.000 1.168 81 H CA -0.507 55.583 56.048 0.070 0.000 1.247 81 H CB 2.190 31.996 29.762 0.074 0.000 1.568 81 H HN 0.587 nan 8.280 nan 0.000 0.536 82 E N 1.626 121.953 120.200 0.212 0.000 2.085 82 E HA -0.143 4.214 4.350 0.012 0.000 0.194 82 E C -0.304 176.449 176.600 0.255 0.000 0.994 82 E CA 0.893 57.439 56.400 0.243 0.000 0.801 82 E CB 0.080 29.924 29.700 0.241 0.000 0.743 82 E HN 0.392 nan 8.360 nan 0.000 0.453 83 N N 2.252 121.049 118.700 0.162 0.000 2.498 83 N HA 0.161 4.908 4.740 0.012 0.000 0.287 83 N C -2.308 173.222 175.510 0.033 0.000 1.097 83 N CA -2.074 51.024 53.050 0.081 0.000 0.973 83 N CB 1.200 39.725 38.487 0.063 0.000 1.153 83 N HN 0.093 nan 8.380 nan 0.000 0.472 84 P HA 0.075 nan 4.420 nan 0.000 0.220 84 P C -0.731 176.550 177.300 -0.030 0.000 1.806 84 P CA 0.120 63.189 63.100 -0.051 0.000 0.976 84 P CB -0.008 31.631 31.700 -0.102 0.000 1.952 85 S N 0.242 115.933 115.700 -0.015 0.000 2.535 85 S HA 0.343 4.820 4.470 0.012 0.000 0.272 85 S C 0.087 174.672 174.600 -0.024 0.000 1.149 85 S CA -0.423 57.767 58.200 -0.017 0.000 0.888 85 S CB 0.700 63.894 63.200 -0.010 0.000 1.110 85 S HN 0.219 nan 8.310 nan 0.000 0.463 86 c N 3.010 121.591 118.600 -0.032 0.000 3.243 86 c HA 0.417 4.994 4.570 0.012 0.000 0.286 86 c C 0.543 174.609 174.090 -0.040 0.000 1.373 86 c CA -0.469 55.832 56.329 -0.048 0.000 1.749 86 c CB -1.087 41.393 42.510 -0.051 0.000 2.313 86 c HN 0.726 nan 8.230 nan 0.000 0.644 87 E N 3.137 123.320 120.200 -0.027 0.000 2.392 87 E HA 0.216 4.573 4.350 0.012 0.000 0.259 87 E C -2.174 174.415 176.600 -0.019 0.000 1.108 87 E CA -1.247 55.141 56.400 -0.021 0.000 0.916 87 E CB 0.281 29.972 29.700 -0.015 0.000 0.989 87 E HN 0.274 nan 8.360 nan 0.000 0.432 88 P HA 0.270 nan 4.420 nan 0.000 0.278 88 P C -0.796 176.502 177.300 -0.004 0.000 1.266 88 P CA -0.403 62.690 63.100 -0.011 0.000 0.807 88 P CB 1.230 32.923 31.700 -0.012 0.000 1.094 89 K N 0.274 120.674 120.400 0.001 0.000 2.498 89 K HA 0.252 4.579 4.320 0.012 0.000 0.254 89 K C -0.488 176.116 176.600 0.005 0.000 0.933 89 K CA -0.724 55.566 56.287 0.005 0.000 0.806 89 K CB 1.867 34.373 32.500 0.010 0.000 1.301 89 K HN 0.382 nan 8.250 nan 0.000 0.432 90 E N 2.548 122.751 120.200 0.005 0.000 2.366 90 E HA -0.044 4.313 4.350 0.012 0.000 0.266 90 E C -0.652 175.952 176.600 0.007 0.000 1.015 90 E CA 0.463 56.866 56.400 0.005 0.000 0.906 90 E CB 1.096 30.798 29.700 0.003 0.000 0.979 90 E HN 0.385 nan 8.360 nan 0.000 0.443 91 Q N 2.543 122.347 119.800 0.007 0.000 2.294 91 Q HA 0.090 4.438 4.340 0.012 0.000 0.264 91 Q C -0.737 175.267 176.000 0.006 0.000 0.992 91 Q CA -0.249 55.559 55.803 0.008 0.000 0.747 91 Q CB 0.833 29.578 28.738 0.011 0.000 1.262 91 Q HN 0.660 nan 8.270 nan 0.000 0.452 92 E N 2.835 123.038 120.200 0.005 0.000 2.389 92 E HA -0.302 4.055 4.350 0.012 0.000 0.243 92 E C 0.461 177.063 176.600 0.003 0.000 1.154 92 E CA 0.912 57.314 56.400 0.004 0.000 0.723 92 E CB -1.351 28.351 29.700 0.004 0.000 1.261 92 E HN 1.204 nan 8.360 nan 0.000 0.390 93 G N 0.212 109.014 108.800 0.003 0.000 2.267 93 G HA2 -0.405 3.562 3.960 0.012 0.000 0.257 93 G HA3 -0.405 3.562 3.960 0.012 0.000 0.257 93 G C 0.142 175.043 174.900 0.002 0.000 0.998 93 G CA 0.965 46.066 45.100 0.002 0.000 0.620 93 G HN 0.644 nan 8.290 nan 0.000 0.529 94 K N 0.136 120.538 120.400 0.003 0.000 2.159 94 K HA 0.752 5.079 4.320 0.012 0.000 0.266 94 K C -0.111 176.491 176.600 0.003 0.000 0.975 94 K CA -1.246 55.043 56.287 0.003 0.000 0.865 94 K CB 2.104 34.606 32.500 0.003 0.000 1.087 94 K HN 0.250 nan 8.250 nan 0.000 0.446 95 L N 3.526 124.750 121.223 0.001 0.000 2.433 95 L HA 0.148 4.495 4.340 0.012 0.000 0.284 95 L C -0.945 175.924 176.870 -0.001 0.000 1.120 95 L CA 0.740 55.580 54.840 -0.000 0.000 0.879 95 L CB 0.074 42.131 42.059 -0.003 0.000 1.232 95 L HN 0.754 nan 8.230 nan 0.000 0.454 96 T N 5.198 119.753 114.554 0.002 0.000 2.743 96 T HA 0.567 4.924 4.350 0.012 0.000 0.293 96 T C 0.470 175.167 174.700 -0.004 0.000 0.945 96 T CA -0.170 61.931 62.100 0.002 0.000 1.030 96 T CB 0.888 69.762 68.868 0.010 0.000 0.912 96 T HN 0.838 nan 8.240 nan 0.000 0.483 97 A N 2.610 125.423 122.820 -0.011 0.000 2.565 97 A HA 0.474 4.801 4.320 0.012 0.000 0.237 97 A C 1.681 179.243 177.584 -0.037 0.000 1.053 97 A CA 0.284 52.305 52.037 -0.026 0.000 0.755 97 A CB -0.829 18.152 19.000 -0.032 0.000 0.980 97 A HN 1.649 nan 8.150 nan 0.000 0.506 98 G N 1.221 109.991 108.800 -0.050 0.000 2.186 98 G HA2 -0.281 3.686 3.960 0.012 0.000 0.266 98 G HA3 -0.281 3.686 3.960 0.012 0.000 0.266 98 G C 0.740 175.614 174.900 -0.043 0.000 0.982 98 G CA 0.643 45.700 45.100 -0.072 0.000 0.670 98 G HN 0.799 nan 8.290 nan 0.000 0.533 99 L N 0.135 121.352 121.223 -0.009 0.000 2.275 99 L HA 0.009 4.356 4.340 0.012 0.000 0.215 99 L C 2.902 179.789 176.870 0.028 0.000 1.119 99 L CA 1.465 56.318 54.840 0.021 0.000 0.790 99 L CB -0.686 41.387 42.059 0.022 0.000 0.919 99 L HN 0.398 nan 8.230 nan 0.000 0.443 100 G N -0.536 108.270 108.800 0.011 0.000 2.559 100 G HA2 -0.120 3.847 3.960 0.012 0.000 0.216 100 G HA3 -0.120 3.847 3.960 0.012 0.000 0.216 100 G C 1.591 176.509 174.900 0.029 0.000 1.126 100 G CA 0.668 45.777 45.100 0.016 0.000 0.778 100 G HN 0.462 nan 8.290 nan 0.000 0.543 101 A N -0.357 122.482 122.820 0.030 0.000 2.167 101 A HA 0.514 4.841 4.320 0.012 0.000 0.214 101 A C 1.728 179.409 177.584 0.161 0.000 1.151 101 A CA 1.365 53.441 52.037 0.064 0.000 0.735 101 A CB -0.485 18.505 19.000 -0.017 0.000 0.802 101 A HN 1.683 nan 8.150 nan 0.000 0.467 102 G N -1.867 107.025 108.800 0.153 0.000 2.642 102 G HA2 0.211 4.178 3.960 0.012 0.000 0.231 102 G HA3 0.211 4.178 3.960 0.012 0.000 0.231 102 G C 0.520 175.573 174.900 0.255 0.000 1.338 102 G CA -0.262 44.935 45.100 0.161 0.000 0.883 102 G HN 1.363 nan 8.290 nan 0.000 0.570 103 G N -1.996 106.875 108.800 0.118 0.000 2.525 103 G HA2 0.582 4.549 3.960 0.012 0.000 0.287 103 G HA3 0.582 4.549 3.960 0.012 0.000 0.287 103 G C 0.059 174.846 174.900 -0.188 0.000 1.350 103 G CA -0.108 44.990 45.100 -0.004 0.000 1.039 103 G HN 0.894 nan 8.290 nan 0.000 0.513 104 H N -1.038 117.664 119.070 -0.613 0.000 2.886 104 H HA -0.002 4.561 4.556 0.011 0.000 0.329 104 H C -0.375 174.749 175.328 -0.340 0.000 1.044 104 H CA -0.689 54.948 56.048 -0.684 0.000 1.456 104 H CB 0.897 30.159 29.762 -0.833 0.000 1.464 104 H HN 0.452 nan 8.280 nan 0.000 0.573 105 W N 4.739 125.892 121.300 -0.244 0.000 2.417 105 W HA -0.043 4.624 4.660 0.011 0.000 0.332 105 W C -0.266 176.174 176.519 -0.131 0.000 1.413 105 W CA -0.217 57.013 57.345 -0.191 0.000 1.299 105 W CB -0.081 29.219 29.460 -0.267 0.000 1.304 105 W HN 0.576 nan 8.180 nan 0.000 0.565 106 D N 7.979 128.227 120.400 -0.254 0.000 2.735 106 D HA 0.201 4.848 4.640 0.012 0.000 0.291 106 D C -1.247 174.880 176.300 -0.288 0.000 1.205 106 D CA -1.121 52.718 54.000 -0.268 0.000 0.777 106 D CB 0.770 41.536 40.800 -0.056 0.000 1.234 106 D HN 0.178 nan 8.370 nan 0.000 0.520 107 P HA -0.100 nan 4.420 nan 0.000 0.221 107 P C 0.752 177.946 177.300 -0.176 0.000 1.150 107 P CA 0.596 63.530 63.100 -0.276 0.000 0.800 107 P CB 0.434 31.933 31.700 -0.335 0.000 0.787 108 K N -0.800 119.474 120.400 -0.210 0.000 2.444 108 K HA 0.212 4.539 4.320 0.012 0.000 0.193 108 K C 1.034 177.585 176.600 -0.081 0.000 1.024 108 K CA 0.516 56.728 56.287 -0.126 0.000 1.077 108 K CB -0.274 32.147 32.500 -0.132 0.000 0.833 108 K HN 0.143 nan 8.250 nan 0.000 0.517 109 G N 1.476 110.232 108.800 -0.073 0.000 2.246 109 G HA2 -0.331 3.636 3.960 0.012 0.000 0.273 109 G HA3 -0.331 3.636 3.960 0.012 0.000 0.273 109 G C 0.799 175.681 174.900 -0.030 0.000 1.055 109 G CA 0.317 45.395 45.100 -0.036 0.000 0.851 109 G HN 0.377 nan 8.290 nan 0.000 0.500 110 A N 0.086 122.885 122.820 -0.034 0.000 1.933 110 A HA 0.257 4.584 4.320 0.012 0.000 0.218 110 A C 1.837 179.390 177.584 -0.052 0.000 1.175 110 A CA 2.081 54.082 52.037 -0.060 0.000 0.628 110 A CB -0.335 18.601 19.000 -0.106 0.000 0.814 110 A HN 1.388 nan 8.150 nan 0.000 0.444 111 K N -1.240 119.175 120.400 0.024 0.000 3.035 111 K HA -0.209 4.118 4.320 0.012 0.000 0.262 111 K C -0.102 176.479 176.600 -0.032 0.000 1.024 111 K CA 1.170 57.487 56.287 0.051 0.000 0.748 111 K CB -1.438 31.069 32.500 0.011 0.000 1.247 111 K HN 0.782 nan 8.250 nan 0.000 0.482 112 Q N -0.138 119.509 119.800 -0.256 0.000 2.386 112 Q HA 0.198 4.546 4.340 0.012 0.000 0.274 112 Q C -1.672 173.822 176.000 -0.843 0.000 1.011 112 Q CA -0.844 54.747 55.803 -0.353 0.000 0.867 112 Q CB 1.641 30.249 28.738 -0.217 0.000 1.409 112 Q HN 0.319 nan 8.270 nan 0.000 0.395 113 H N 0.940 119.638 119.070 -0.620 0.000 2.548 113 H HA 0.733 5.296 4.556 0.012 0.000 0.331 113 H C -0.253 174.890 175.328 -0.308 0.000 1.093 113 H CA 1.151 56.908 56.048 -0.486 0.000 1.367 113 H CB 1.255 30.917 29.762 -0.166 0.000 1.455 113 H HN 0.728 nan 8.280 nan 0.000 0.519 114 G N 2.683 110.998 108.800 -0.808 0.000 2.871 114 G HA2 0.184 4.151 3.960 0.012 0.000 0.282 114 G HA3 0.184 4.151 3.960 0.012 0.000 0.282 114 G C -1.516 172.971 174.900 -0.689 0.000 1.212 114 G CA -0.744 43.982 45.100 -0.623 0.000 0.812 114 G HN 0.481 nan 8.290 nan 0.000 0.547 115 Y N 0.551 120.520 120.300 -0.552 0.000 2.300 115 Y HA 0.355 4.912 4.550 0.011 0.000 0.328 115 Y C -1.230 174.081 175.900 -0.982 0.000 1.270 115 Y CA -1.480 55.969 58.100 -1.085 0.000 1.352 115 Y CB 1.396 39.003 38.460 -1.422 0.000 1.286 115 Y HN 0.193 nan 8.280 nan 0.000 0.536 116 P HA -0.138 nan 4.420 nan 0.000 0.222 116 P C 0.022 177.209 177.300 -0.187 0.000 1.147 116 P CA 1.513 64.355 63.100 -0.430 0.000 0.790 116 P CB -0.036 31.501 31.700 -0.271 0.000 0.780 117 W N -0.993 120.309 121.300 0.003 0.000 3.102 117 W HA 0.412 5.078 4.660 0.011 0.000 0.401 117 W C 0.065 176.580 176.519 -0.007 0.000 1.070 117 W CA -0.603 56.737 57.345 -0.007 0.000 1.921 117 W CB -1.109 28.327 29.460 -0.040 0.000 1.118 117 W HN -0.128 nan 8.180 nan 0.000 0.647 118 Q N 1.812 121.577 119.800 -0.059 0.000 2.347 118 Q HA 0.106 4.453 4.340 0.012 0.000 0.262 118 Q C 0.673 176.655 176.000 -0.030 0.000 0.980 118 Q CA -0.286 55.513 55.803 -0.007 0.000 0.867 118 Q CB 1.221 29.934 28.738 -0.042 0.000 1.242 118 Q HN 0.040 nan 8.270 nan 0.000 0.453 119 D N 2.606 123.006 120.400 0.001 0.000 2.219 119 D HA -0.129 4.518 4.640 0.012 0.000 0.205 119 D C 0.108 176.378 176.300 -0.051 0.000 0.970 119 D CA 1.090 55.078 54.000 -0.019 0.000 0.851 119 D CB 0.330 41.129 40.800 -0.001 0.000 0.943 119 D HN 0.672 nan 8.370 nan 0.000 0.488 120 D N -0.007 120.360 120.400 -0.056 0.000 2.894 120 D HA 0.336 4.983 4.640 0.012 0.000 0.248 120 D C -0.249 175.971 176.300 -0.132 0.000 1.291 120 D CA -0.441 53.512 54.000 -0.078 0.000 0.840 120 D CB -0.018 40.747 40.800 -0.057 0.000 1.044 120 D HN -0.052 nan 8.370 nan 0.000 0.484 121 A N 0.049 122.773 122.820 -0.160 0.000 2.423 121 A HA 0.530 4.857 4.320 0.012 0.000 0.304 121 A C -0.689 176.778 177.584 -0.196 0.000 1.104 121 A CA -0.945 50.936 52.037 -0.260 0.000 0.757 121 A CB 0.554 19.389 19.000 -0.276 0.000 1.313 121 A HN 0.380 nan 8.150 nan 0.000 0.423 122 H N 0.503 119.506 119.070 -0.111 0.000 3.140 122 H HA -0.003 4.560 4.556 0.011 0.000 0.316 122 H C 1.058 176.298 175.328 -0.146 0.000 0.986 122 H CA 0.078 56.064 56.048 -0.104 0.000 1.397 122 H CB 0.479 30.248 29.762 0.012 0.000 1.377 122 H HN 0.556 nan 8.280 nan 0.000 0.585 123 L N 3.479 124.623 121.223 -0.132 0.000 2.265 123 L HA -0.038 4.309 4.340 0.012 0.000 0.215 123 L C 2.230 179.075 176.870 -0.043 0.000 1.117 123 L CA 1.844 56.551 54.840 -0.222 0.000 0.782 123 L CB -0.500 41.191 42.059 -0.613 0.000 0.914 123 L HN 0.838 nan 8.230 nan 0.000 0.441 124 G N -1.709 107.127 108.800 0.061 0.000 2.920 124 G HA2 -0.083 3.884 3.960 0.012 0.000 0.208 124 G HA3 -0.083 3.884 3.960 0.012 0.000 0.208 124 G C 0.006 174.951 174.900 0.076 0.000 1.159 124 G CA -0.177 45.034 45.100 0.185 0.000 0.784 124 G HN 0.303 nan 8.290 nan 0.000 0.535 125 D N 1.164 121.609 120.400 0.074 0.000 2.344 125 D HA 0.296 4.943 4.640 0.012 0.000 0.253 125 D C 0.594 176.911 176.300 0.028 0.000 1.255 125 D CA 0.277 54.335 54.000 0.096 0.000 0.894 125 D CB 1.232 42.017 40.800 -0.026 0.000 1.067 125 D HN 0.128 nan 8.370 nan 0.000 0.492 126 L N 3.177 124.422 121.223 0.037 0.000 2.365 126 L HA 0.493 4.840 4.340 0.012 0.000 0.267 126 L C -2.109 174.853 176.870 0.154 0.000 1.033 126 L CA -2.242 52.578 54.840 -0.034 0.000 0.802 126 L CB 0.783 42.631 42.059 -0.352 0.000 1.267 126 L HN 0.019 nan 8.230 nan 0.000 0.457 127 P HA 0.083 nan 4.420 nan 0.000 0.272 127 P C -0.797 176.697 177.300 0.324 0.000 1.223 127 P CA -0.250 63.020 63.100 0.284 0.000 0.784 127 P CB 0.605 32.477 31.700 0.287 0.000 0.923 128 A N 2.609 125.609 122.820 0.299 0.000 2.483 128 A HA 0.209 4.536 4.320 0.012 0.000 0.238 128 A C -0.169 177.463 177.584 0.081 0.000 1.070 128 A CA 0.005 52.145 52.037 0.172 0.000 0.770 128 A CB -0.538 18.531 19.000 0.115 0.000 1.008 128 A HN 0.595 nan 8.150 nan 0.000 0.497 129 L N 1.718 122.914 121.223 -0.045 0.000 2.292 129 L HA 0.446 4.793 4.340 0.012 0.000 0.284 129 L C 0.247 177.090 176.870 -0.046 0.000 1.065 129 L CA 0.407 55.124 54.840 -0.206 0.000 0.806 129 L CB 1.426 43.178 42.059 -0.511 0.000 1.175 129 L HN 0.671 nan 8.230 nan 0.000 0.431 130 T N 4.580 119.113 114.554 -0.035 0.000 2.744 130 T HA 0.460 4.817 4.350 0.012 0.000 0.291 130 T C -0.506 174.207 174.700 0.021 0.000 0.957 130 T CA -0.326 61.783 62.100 0.016 0.000 1.002 130 T CB 0.935 69.817 68.868 0.023 0.000 0.919 130 T HN 0.324 nan 8.240 nan 0.000 0.468 131 V N 5.856 125.812 119.914 0.071 0.000 2.384 131 V HA 0.386 4.513 4.120 0.012 0.000 0.287 131 V C 0.397 176.524 176.094 0.055 0.000 1.020 131 V CA -0.858 61.478 62.300 0.060 0.000 0.850 131 V CB 1.084 32.971 31.823 0.107 0.000 0.987 131 V HN 0.759 nan 8.190 nan 0.000 0.436 132 L N 2.674 123.922 121.223 0.041 0.000 2.475 132 L HA 0.273 4.620 4.340 0.012 0.000 0.250 132 L C 1.887 178.801 176.870 0.074 0.000 1.224 132 L CA -0.339 54.538 54.840 0.062 0.000 0.821 132 L CB 0.046 42.141 42.059 0.059 0.000 1.141 132 L HN 0.729 nan 8.230 nan 0.000 0.494 133 H N 0.761 119.840 119.070 0.015 0.000 2.390 133 H HA -0.211 4.346 4.556 0.002 0.000 0.298 133 H C 1.476 176.811 175.328 0.012 0.000 1.106 133 H CA 2.226 58.282 56.048 0.014 0.000 1.297 133 H CB 0.092 29.860 29.762 0.010 0.000 1.375 133 H HN 0.764 nan 8.280 nan 0.000 0.509 134 D N -1.016 119.439 120.400 0.091 0.000 2.352 134 D HA 0.046 4.693 4.640 0.012 0.000 0.232 134 D C 1.582 177.875 176.300 -0.012 0.000 1.055 134 D CA 0.780 54.803 54.000 0.038 0.000 0.891 134 D CB -0.689 40.147 40.800 0.060 0.000 0.897 134 D HN 0.565 nan 8.370 nan 0.000 0.529 135 G N 0.015 108.799 108.800 -0.028 0.000 2.148 135 G HA2 -0.261 3.706 3.960 0.012 0.000 0.254 135 G HA3 -0.261 3.706 3.960 0.012 0.000 0.254 135 G C 0.409 175.293 174.900 -0.027 0.000 0.981 135 G CA 0.683 45.763 45.100 -0.034 0.000 0.670 135 G HN 0.832 nan 8.290 nan 0.000 0.528 136 T N -2.251 112.296 114.554 -0.011 0.000 2.943 136 T HA 0.869 5.226 4.350 0.012 0.000 0.284 136 T C -0.151 174.539 174.700 -0.016 0.000 1.015 136 T CA 0.219 62.310 62.100 -0.015 0.000 1.042 136 T CB 2.484 71.350 68.868 -0.003 0.000 1.055 136 T HN 1.799 nan 8.240 nan 0.000 0.500 137 A N 1.481 124.283 122.820 -0.030 0.000 2.385 137 A HA 0.679 5.006 4.320 0.012 0.000 0.290 137 A C 0.602 178.169 177.584 -0.029 0.000 1.094 137 A CA -0.443 51.570 52.037 -0.040 0.000 0.729 137 A CB 1.057 20.005 19.000 -0.086 0.000 1.194 137 A HN 1.234 nan 8.150 nan 0.000 0.442 138 T N -1.650 112.896 114.554 -0.012 0.000 3.130 138 T HA 0.186 4.543 4.350 0.012 0.000 0.288 138 T C 0.187 174.896 174.700 0.015 0.000 0.936 138 T CA -0.087 62.015 62.100 0.003 0.000 0.897 138 T CB -0.473 68.400 68.868 0.009 0.000 1.178 138 T HN 0.578 nan 8.240 nan 0.000 0.543 139 N N 3.808 122.515 118.700 0.011 0.000 2.411 139 N HA 0.206 4.953 4.740 0.012 0.000 0.259 139 N C -2.500 173.039 175.510 0.049 0.000 1.103 139 N CA -1.199 51.869 53.050 0.030 0.000 0.954 139 N CB 1.294 39.798 38.487 0.028 0.000 1.085 139 N HN 0.231 nan 8.380 nan 0.000 0.485 140 P HA 0.068 nan 4.420 nan 0.000 0.274 140 P C -0.622 176.771 177.300 0.156 0.000 1.231 140 P CA -0.267 62.907 63.100 0.124 0.000 0.790 140 P CB 1.249 33.015 31.700 0.110 0.000 0.951 141 V N -0.359 119.699 119.914 0.240 0.000 3.007 141 V HA 0.638 4.765 4.120 0.012 0.000 0.311 141 V C -0.889 175.407 176.094 0.337 0.000 1.120 141 V CA -1.230 61.229 62.300 0.266 0.000 0.980 141 V CB 1.805 33.797 31.823 0.282 0.000 1.033 141 V HN 0.421 nan 8.190 nan 0.000 0.429 142 L N 3.079 124.478 121.223 0.292 0.000 2.317 142 L HA 0.943 5.290 4.340 0.012 0.000 0.281 142 L C 0.282 177.342 176.870 0.316 0.000 1.024 142 L CA -0.217 54.804 54.840 0.302 0.000 0.810 142 L CB 1.604 43.798 42.059 0.224 0.000 1.240 142 L HN 1.150 nan 8.230 nan 0.000 0.427 143 A N 6.716 129.745 122.820 0.349 0.000 2.654 143 A HA 0.542 4.869 4.320 0.012 0.000 0.345 143 A C -1.873 175.858 177.584 0.245 0.000 1.368 143 A CA -1.172 51.039 52.037 0.291 0.000 0.895 143 A CB -0.082 19.143 19.000 0.376 0.000 1.143 143 A HN 0.701 nan 8.150 nan 0.000 0.490 144 P HA -0.202 nan 4.420 nan 0.000 0.219 144 P C 0.945 178.336 177.300 0.152 0.000 1.146 144 P CA 1.100 64.318 63.100 0.196 0.000 0.808 144 P CB 0.218 32.046 31.700 0.213 0.000 0.779 145 R N -0.880 119.703 120.500 0.138 0.000 2.313 145 R HA 0.207 4.554 4.340 0.012 0.000 0.199 145 R C 0.729 177.095 176.300 0.110 0.000 0.958 145 R CA 0.098 56.257 56.100 0.099 0.000 1.047 145 R CB -0.192 30.143 30.300 0.059 0.000 0.955 145 R HN 0.280 nan 8.270 nan 0.000 0.481 146 L N 1.218 122.533 121.223 0.154 0.000 2.287 146 L HA 0.283 4.630 4.340 0.012 0.000 0.287 146 L C 0.703 177.637 176.870 0.107 0.000 1.022 146 L CA -0.531 54.420 54.840 0.186 0.000 0.814 146 L CB 1.585 43.814 42.059 0.283 0.000 1.217 146 L HN -0.167 nan 8.230 nan 0.000 0.420 147 K N 0.893 121.328 120.400 0.058 0.000 2.350 147 K HA 0.228 4.555 4.320 0.012 0.000 0.196 147 K C 0.062 176.430 176.600 -0.386 0.000 1.084 147 K CA 0.543 56.730 56.287 -0.168 0.000 0.967 147 K CB 0.429 32.785 32.500 -0.240 0.000 0.950 147 K HN 0.524 nan 8.250 nan 0.000 0.512 148 H N -0.493 118.619 119.070 0.070 0.000 2.690 148 H HA 0.305 4.868 4.556 0.012 0.000 0.368 148 H C 1.138 176.493 175.328 0.044 0.000 1.150 148 H CA -0.553 55.523 56.048 0.046 0.000 1.174 148 H CB 1.898 31.688 29.762 0.046 0.000 1.684 148 H HN -0.265 nan 8.280 nan 0.000 0.538 149 L N 0.310 121.608 121.223 0.125 0.000 2.042 149 L HA -0.194 4.153 4.340 0.012 0.000 0.210 149 L C 1.241 178.153 176.870 0.070 0.000 1.076 149 L CA 1.343 56.216 54.840 0.055 0.000 0.749 149 L CB -0.121 41.948 42.059 0.017 0.000 0.893 149 L HN 0.713 nan 8.230 nan 0.000 0.432 150 D N -0.040 120.414 120.400 0.091 0.000 2.265 150 D HA -0.172 4.475 4.640 0.012 0.000 0.208 150 D C 1.650 178.005 176.300 0.092 0.000 0.977 150 D CA 0.980 55.018 54.000 0.063 0.000 0.871 150 D CB -0.145 40.680 40.800 0.043 0.000 0.925 150 D HN 0.346 nan 8.370 nan 0.000 0.485 151 D N -0.118 120.379 120.400 0.161 0.000 2.144 151 D HA -0.126 4.521 4.640 0.012 0.000 0.199 151 D C 2.207 178.593 176.300 0.144 0.000 0.984 151 D CA 0.890 55.036 54.000 0.244 0.000 0.834 151 D CB -0.096 40.912 40.800 0.346 0.000 0.955 151 D HN 0.282 nan 8.370 nan 0.000 0.465 152 V N -1.778 118.175 119.914 0.065 0.000 3.608 152 V HA 0.165 4.293 4.120 0.012 0.000 0.269 152 V C 0.818 176.900 176.094 -0.021 0.000 1.245 152 V CA -0.124 62.150 62.300 -0.043 0.000 1.138 152 V CB -0.452 31.395 31.823 0.039 0.000 0.841 152 V HN -0.089 nan 8.190 nan 0.000 0.451 153 R N 1.357 121.833 120.500 -0.040 0.000 2.623 153 R HA 0.457 4.804 4.340 0.012 0.000 0.271 153 R C 1.322 177.460 176.300 -0.271 0.000 1.043 153 R CA 0.834 56.872 56.100 -0.103 0.000 1.083 153 R CB 0.297 30.556 30.300 -0.067 0.000 0.974 153 R HN 0.654 nan 8.270 nan 0.000 0.436 154 G N 1.173 109.790 108.800 -0.304 0.000 2.141 154 G HA2 -0.207 3.761 3.960 0.012 0.000 0.242 154 G HA3 -0.207 3.761 3.960 0.012 0.000 0.242 154 G C -0.093 174.358 174.900 -0.749 0.000 0.982 154 G CA -0.225 44.592 45.100 -0.471 0.000 0.662 154 G HN 0.695 nan 8.290 nan 0.000 0.527 155 H N -0.416 118.528 119.070 -0.210 0.000 3.043 155 H HA 0.816 5.379 4.556 0.012 0.000 0.302 155 H C 0.241 175.489 175.328 -0.134 0.000 1.506 155 H CA 0.151 56.057 56.048 -0.238 0.000 1.282 155 H CB 1.466 30.934 29.762 -0.491 0.000 1.914 155 H HN 0.607 nan 8.280 nan 0.000 0.625 156 S N 0.086 115.821 115.700 0.057 0.000 2.599 156 S HA 0.592 5.069 4.470 0.012 0.000 0.287 156 S C -0.585 174.026 174.600 0.019 0.000 1.105 156 S CA -0.866 57.347 58.200 0.022 0.000 0.899 156 S CB 1.966 65.171 63.200 0.009 0.000 1.100 156 S HN 0.542 nan 8.310 nan 0.000 0.482 157 I N 1.733 122.296 120.570 -0.011 0.000 2.406 157 I HA 0.634 4.811 4.170 0.012 0.000 0.290 157 I C -1.274 174.801 176.117 -0.069 0.000 0.999 157 I CA -1.041 60.221 61.300 -0.063 0.000 1.124 157 I CB 1.644 39.618 38.000 -0.043 0.000 1.289 157 I HN 0.838 nan 8.210 nan 0.000 0.441 158 M N 8.342 127.883 119.600 -0.098 0.000 2.456 158 M HA 0.588 5.075 4.480 0.012 0.000 0.324 158 M C -1.598 174.682 176.300 -0.033 0.000 1.124 158 M CA -0.215 54.987 55.300 -0.163 0.000 0.959 158 M CB 1.701 34.038 32.600 -0.438 0.000 1.692 158 M HN 0.388 nan 8.290 nan 0.000 0.444 159 I N 4.443 124.965 120.570 -0.080 0.000 2.406 159 I HA 0.363 4.540 4.170 0.012 0.000 0.290 159 I C -0.354 175.679 176.117 -0.139 0.000 0.999 159 I CA -0.749 60.557 61.300 0.011 0.000 1.124 159 I CB 1.313 39.304 38.000 -0.014 0.000 1.289 159 I HN 0.599 nan 8.210 nan 0.000 0.441 160 H N 2.849 121.956 119.070 0.061 0.000 2.508 160 H HA 0.151 4.713 4.556 0.011 0.000 0.344 160 H C 0.809 176.245 175.328 0.180 0.000 1.192 160 H CA -0.275 55.833 56.048 0.100 0.000 1.290 160 H CB 2.103 31.946 29.762 0.135 0.000 1.571 160 H HN 0.537 nan 8.280 nan 0.000 0.555 161 T N 0.927 115.644 114.554 0.271 0.000 2.942 161 T HA 0.032 4.389 4.350 0.012 0.000 0.265 161 T C 1.063 175.916 174.700 0.254 0.000 1.062 161 T CA 0.826 63.084 62.100 0.263 0.000 1.139 161 T CB -0.352 68.599 68.868 0.139 0.000 0.883 161 T HN 0.682 nan 8.240 nan 0.000 0.468 162 G N -0.502 108.402 108.800 0.173 0.000 2.543 162 G HA2 0.565 4.532 3.960 0.012 0.000 0.290 162 G HA3 0.565 4.532 3.960 0.012 0.000 0.290 162 G C 0.510 175.405 174.900 -0.009 0.000 1.310 162 G CA -0.219 44.905 45.100 0.040 0.000 1.025 162 G HN 0.466 nan 8.290 nan 0.000 0.502 163 G N -1.685 107.069 108.800 -0.076 0.000 2.666 163 G HA2 0.450 4.417 3.960 0.012 0.000 0.207 163 G HA3 0.450 4.417 3.960 0.012 0.000 0.207 163 G C -1.098 173.766 174.900 -0.060 0.000 1.481 163 G CA -0.007 45.040 45.100 -0.089 0.000 1.071 163 G HN 0.576 nan 8.290 nan 0.000 0.572 164 D N -0.732 119.608 120.400 -0.100 0.000 2.452 164 D HA 0.088 4.735 4.640 0.012 0.000 0.226 164 D C -0.024 176.088 176.300 -0.314 0.000 1.366 164 D CA -0.622 53.273 54.000 -0.176 0.000 0.986 164 D CB 0.645 41.333 40.800 -0.186 0.000 1.420 164 D HN 0.269 nan 8.370 nan 0.000 0.583 165 N N 2.817 121.395 118.700 -0.204 0.000 2.268 165 N HA -0.054 4.693 4.740 0.012 0.000 0.204 165 N C -0.156 175.238 175.510 -0.194 0.000 1.124 165 N CA 0.005 52.974 53.050 -0.134 0.000 0.838 165 N CB -0.355 38.106 38.487 -0.044 0.000 0.994 165 N HN 0.454 nan 8.380 nan 0.000 0.489 166 H N -1.091 117.882 119.070 -0.163 0.000 2.713 166 H HA -0.161 4.402 4.556 0.012 0.000 0.311 166 H C -0.651 174.367 175.328 -0.516 0.000 1.175 166 H CA 1.135 56.862 56.048 -0.535 0.000 1.143 166 H CB -1.867 27.174 29.762 -1.202 0.000 1.434 166 H HN 0.511 nan 8.280 nan 0.000 0.418 167 S N -1.044 114.619 115.700 -0.062 0.000 2.588 167 S HA 0.272 4.749 4.470 0.012 0.000 0.269 167 S C 0.106 174.743 174.600 0.061 0.000 1.157 167 S CA -0.695 57.488 58.200 -0.028 0.000 0.824 167 S CB 1.735 64.933 63.200 -0.004 0.000 1.126 167 S HN 0.162 nan 8.310 nan 0.000 0.464 168 D N 0.930 121.356 120.400 0.043 0.000 2.340 168 D HA 0.164 4.811 4.640 0.012 0.000 0.217 168 D C -0.360 175.977 176.300 0.062 0.000 1.081 168 D CA 0.450 54.465 54.000 0.026 0.000 0.842 168 D CB 0.071 40.874 40.800 0.006 0.000 0.934 168 D HN 0.551 nan 8.370 nan 0.000 0.511 169 H N 0.423 119.478 119.070 -0.025 0.000 2.589 169 H HA 0.249 4.813 4.556 0.012 0.000 0.351 169 H C -1.885 173.434 175.328 -0.015 0.000 1.074 169 H CA -1.500 54.536 56.048 -0.019 0.000 1.203 169 H CB 2.352 32.107 29.762 -0.011 0.000 1.558 169 H HN -0.270 nan 8.280 nan 0.000 0.522 170 P HA 0.149 nan 4.420 nan 0.000 0.235 170 P C -0.302 176.875 177.300 -0.205 0.000 1.177 170 P CA 0.294 63.027 63.100 -0.611 0.000 0.785 170 P CB 0.687 32.053 31.700 -0.556 0.000 0.885 171 A N 1.723 124.456 122.820 -0.145 0.000 2.325 171 A HA 0.654 4.981 4.320 0.012 0.000 0.333 171 A C -2.563 174.970 177.584 -0.085 0.000 1.155 171 A CA -2.191 49.789 52.037 -0.095 0.000 0.814 171 A CB 0.507 19.452 19.000 -0.091 0.000 1.206 171 A HN -0.048 nan 8.150 nan 0.000 0.482 172 P HA 0.212 nan 4.420 nan 0.000 0.269 172 P C 0.000 177.182 177.300 -0.197 0.000 1.215 172 P CA 0.253 63.287 63.100 -0.110 0.000 0.780 172 P CB 0.437 32.078 31.700 -0.098 0.000 0.898 173 L N 0.627 121.679 121.223 -0.284 0.000 3.678 173 L HA -0.294 4.053 4.340 0.012 0.000 0.425 173 L C 1.278 177.746 176.870 -0.669 0.000 1.240 173 L CA 0.679 55.136 54.840 -0.639 0.000 0.876 173 L CB -2.696 38.982 42.059 -0.636 0.000 1.766 173 L HN 0.873 nan 8.230 nan 0.000 0.917 174 G N -1.581 107.055 108.800 -0.273 0.000 2.189 174 G HA2 -0.025 3.942 3.960 0.012 0.000 0.267 174 G HA3 -0.025 3.942 3.960 0.012 0.000 0.267 174 G C 1.139 175.968 174.900 -0.119 0.000 0.975 174 G CA 0.625 45.667 45.100 -0.097 0.000 0.644 174 G HN 1.995 nan 8.290 nan 0.000 0.537 175 G N -1.334 107.381 108.800 -0.141 0.000 2.136 175 G HA2 0.113 4.080 3.960 0.012 0.000 0.242 175 G HA3 0.113 4.080 3.960 0.012 0.000 0.242 175 G C 1.867 176.717 174.900 -0.084 0.000 0.989 175 G CA 1.088 46.127 45.100 -0.101 0.000 0.682 175 G HN 1.914 nan 8.290 nan 0.000 0.522 176 G N -0.051 108.667 108.800 -0.136 0.000 2.432 176 G HA2 0.398 4.365 3.960 0.012 0.000 0.219 176 G HA3 0.398 4.365 3.960 0.012 0.000 0.219 176 G C 1.947 176.864 174.900 0.029 0.000 1.135 176 G CA 1.781 46.812 45.100 -0.115 0.000 0.767 176 G HN 2.198 nan 8.290 nan 0.000 0.550 177 G N 0.200 109.002 108.800 0.004 0.000 2.564 177 G HA2 -0.202 3.765 3.960 0.012 0.000 0.273 177 G HA3 -0.202 3.765 3.960 0.012 0.000 0.273 177 G C -2.133 172.909 174.900 0.235 0.000 1.242 177 G CA -0.076 45.077 45.100 0.088 0.000 0.951 177 G HN 0.533 nan 8.290 nan 0.000 0.564 178 P HA 0.253 nan 4.420 nan 0.000 0.267 178 P C -0.037 177.348 177.300 0.141 0.000 1.201 178 P CA 0.355 63.539 63.100 0.140 0.000 0.775 178 P CB 0.218 31.962 31.700 0.073 0.000 0.854 179 R N 2.625 123.126 120.500 0.001 0.000 2.210 179 R HA 0.272 4.619 4.340 0.012 0.000 0.338 179 R C 1.203 177.421 176.300 -0.136 0.000 1.062 179 R CA -0.209 55.766 56.100 -0.209 0.000 0.902 179 R CB 0.334 30.495 30.300 -0.232 0.000 1.050 179 R HN 0.606 nan 8.270 nan 0.000 0.461 180 M N 1.783 121.298 119.600 -0.141 0.000 2.325 180 M HA 0.173 4.660 4.480 0.012 0.000 0.265 180 M C -0.042 176.190 176.300 -0.113 0.000 1.094 180 M CA 1.292 56.532 55.300 -0.099 0.000 1.161 180 M CB 0.637 33.186 32.600 -0.086 0.000 1.358 180 M HN 0.604 nan 8.290 nan 0.000 0.446 181 A N -0.727 122.011 122.820 -0.136 0.000 2.556 181 A HA 0.664 4.991 4.320 0.012 0.000 0.294 181 A C -1.489 176.030 177.584 -0.107 0.000 1.091 181 A CA -0.648 51.326 52.037 -0.105 0.000 0.704 181 A CB 1.553 20.497 19.000 -0.092 0.000 1.300 181 A HN 0.523 nan 8.150 nan 0.000 0.406 182 c N -0.180 118.375 118.600 -0.074 0.000 3.284 182 c HA 0.891 5.468 4.570 0.012 0.000 0.338 182 c C -0.166 173.904 174.090 -0.033 0.000 1.237 182 c CA 0.575 56.861 56.329 -0.071 0.000 1.276 182 c CB 1.090 43.531 42.510 -0.116 0.000 1.601 182 c HN 2.037 nan 8.230 nan 0.000 0.494 183 G N 2.169 110.959 108.800 -0.017 0.000 2.706 183 G HA2 0.625 4.592 3.960 0.012 0.000 0.297 183 G HA3 0.625 4.592 3.960 0.012 0.000 0.297 183 G C -1.671 173.227 174.900 -0.004 0.000 1.403 183 G CA -0.329 44.771 45.100 -0.000 0.000 0.954 183 G HN 0.983 nan 8.290 nan 0.000 0.500 184 V N 2.154 122.063 119.914 -0.009 0.000 2.465 184 V HA 0.343 4.470 4.120 0.012 0.000 0.279 184 V C 0.249 176.335 176.094 -0.012 0.000 1.045 184 V CA -0.427 61.863 62.300 -0.017 0.000 0.938 184 V CB 1.251 33.058 31.823 -0.026 0.000 0.986 184 V HN 0.555 nan 8.190 nan 0.000 0.467 185 I N 5.903 126.462 120.570 -0.018 0.000 2.312 185 I HA 0.344 4.521 4.170 0.012 0.000 0.291 185 I C 0.480 176.569 176.117 -0.048 0.000 1.031 185 I CA -0.171 61.119 61.300 -0.017 0.000 1.293 185 I CB 0.434 38.432 38.000 -0.004 0.000 1.403 185 I HN 0.592 nan 8.210 nan 0.000 0.484 186 K N 0.000 120.378 120.400 -0.037 0.000 2.780 186 K HA 0.000 4.327 4.320 0.012 0.000 0.191 186 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543