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 3kiq_1_g DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 R N -0.202 120.298 120.500 0.001 0.000 2.310 3 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 3 R C 1.476 177.776 176.300 0.001 0.000 0.933 3 R CA 0.460 56.561 56.100 0.003 0.000 1.054 3 R CB 0.109 30.412 30.300 0.006 0.000 0.985 3 R HN 0.580 nan 8.270 nan 0.000 0.489 4 R N 0.215 120.713 120.500 -0.002 0.000 1.686 4 R HA 0.201 4.541 4.340 -0.000 0.000 0.125 4 R C 0.170 176.467 176.300 -0.005 0.000 2.019 4 R CA -0.382 55.717 56.100 -0.003 0.000 1.817 4 R CB -0.093 30.206 30.300 -0.003 0.000 1.257 4 R HN -0.155 nan 8.270 nan 0.000 0.504 5 R N 1.849 122.345 120.500 -0.006 0.000 2.543 5 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 5 R C 0.397 176.690 176.300 -0.012 0.000 1.074 5 R CA 0.233 56.328 56.100 -0.008 0.000 1.076 5 R CB 0.262 30.557 30.300 -0.008 0.000 0.993 5 R HN 0.231 nan 8.270 nan 0.000 0.459 6 R N 2.589 123.081 120.500 -0.014 0.000 4.219 6 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 6 R C -0.398 175.889 176.300 -0.021 0.000 2.173 6 R CA 0.713 56.801 56.100 -0.019 0.000 1.776 6 R CB -0.967 29.320 30.300 -0.020 0.000 1.150 6 R HN 0.790 nan 8.270 nan 0.000 0.637 7 A N 0.504 123.313 122.820 -0.019 0.000 6.923 7 A HA -0.271 4.049 4.320 -0.000 0.000 0.267 7 A C -0.342 177.231 177.584 -0.018 0.000 2.116 7 A CA 0.806 52.832 52.037 -0.019 0.000 0.821 7 A CB -0.414 18.571 19.000 -0.024 0.000 1.086 7 A HN 0.621 nan 8.150 nan 0.000 0.409 8 E N -0.652 119.537 120.200 -0.018 0.000 2.114 8 E HA 0.534 4.884 4.350 -0.000 0.000 0.266 8 E C -0.433 176.156 176.600 -0.019 0.000 0.896 8 E CA -0.213 56.177 56.400 -0.016 0.000 0.750 8 E CB 1.227 30.919 29.700 -0.013 0.000 1.121 8 E HN 1.047 nan 8.360 nan 0.000 0.413 9 V N 6.099 126.002 119.914 -0.019 0.000 2.399 9 V HA 0.012 4.132 4.120 -0.000 0.000 0.245 9 V C 1.057 177.140 176.094 -0.018 0.000 1.089 9 V CA 0.177 62.464 62.300 -0.021 0.000 1.196 9 V CB -0.985 30.826 31.823 -0.021 0.000 1.221 9 V HN 0.577 nan 8.190 nan 0.000 0.482 10 R N 3.231 123.720 120.500 -0.019 0.000 2.523 10 R HA -0.037 4.303 4.340 -0.000 0.000 0.281 10 R C 0.202 176.493 176.300 -0.014 0.000 0.969 10 R CA 0.107 56.197 56.100 -0.016 0.000 1.093 10 R CB 0.280 30.569 30.300 -0.018 0.000 0.917 10 R HN 0.690 nan 8.270 nan 0.000 0.408 11 Q N 4.037 123.831 119.800 -0.010 0.000 2.314 11 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 11 Q C -1.076 174.921 176.000 -0.005 0.000 0.951 11 Q CA -0.344 55.455 55.803 -0.007 0.000 0.909 11 Q CB 1.305 30.041 28.738 -0.003 0.000 1.236 11 Q HN 0.592 nan 8.270 nan 0.000 0.444 12 L N 2.964 124.184 121.223 -0.004 0.000 2.375 12 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 12 L C 0.247 177.120 176.870 0.006 0.000 1.107 12 L CA -0.475 54.364 54.840 -0.002 0.000 0.806 12 L CB 1.374 43.431 42.059 -0.005 0.000 1.146 12 L HN 0.635 nan 8.230 nan 0.000 0.447 13 Q N 4.361 124.166 119.800 0.007 0.000 2.288 13 Q HA 0.271 4.611 4.340 -0.000 0.000 0.258 13 Q C -2.220 173.795 176.000 0.025 0.000 0.957 13 Q CA -1.631 54.181 55.803 0.015 0.000 0.919 13 Q CB 1.244 29.990 28.738 0.014 0.000 1.185 13 Q HN 0.293 nan 8.270 nan 0.000 0.408 14 P HA -0.165 nan 4.420 nan 0.000 0.272 14 P C -0.774 176.566 177.300 0.066 0.000 1.210 14 P CA 0.146 63.276 63.100 0.050 0.000 0.789 14 P CB 0.454 32.184 31.700 0.050 0.000 0.849 15 D N 0.009 120.467 120.400 0.097 0.000 2.360 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 15 D C 0.540 176.929 176.300 0.148 0.000 1.184 15 D CA 0.134 54.222 54.000 0.146 0.000 0.930 15 D CB 0.356 41.290 40.800 0.223 0.000 1.161 15 D HN 0.192 nan 8.370 nan 0.000 0.447 16 L N 1.595 122.928 121.223 0.183 0.000 2.818 16 L HA 0.185 4.525 4.340 -0.000 0.000 0.243 16 L C 0.655 177.584 176.870 0.100 0.000 1.185 16 L CA -0.202 54.712 54.840 0.124 0.000 0.988 16 L CB 0.491 42.615 42.059 0.109 0.000 1.292 16 L HN 0.217 nan 8.230 nan 0.000 0.519 17 V N -2.748 117.267 119.914 0.168 0.000 3.157 17 V HA 0.040 4.160 4.120 -0.000 0.000 0.253 17 V C 0.662 176.740 176.094 -0.027 0.000 1.637 17 V CA 0.150 62.472 62.300 0.037 0.000 1.058 17 V CB 0.547 32.347 31.823 -0.039 0.000 0.917 17 V HN 0.207 nan 8.190 nan 0.000 0.417 18 Y N 0.503 120.862 120.300 0.098 0.000 2.448 18 Y HA 0.541 5.091 4.550 -0.000 0.000 0.257 18 Y C 1.970 177.914 175.900 0.074 0.000 1.089 18 Y CA 0.200 58.354 58.100 0.090 0.000 1.245 18 Y CB 0.778 39.316 38.460 0.130 0.000 1.282 18 Y HN 0.223 nan 8.280 nan 0.000 0.529 19 G N 0.959 109.893 108.800 0.223 0.000 2.212 19 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 19 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 19 G C -0.167 174.811 174.900 0.129 0.000 1.002 19 G CA 0.734 45.917 45.100 0.139 0.000 0.729 19 G HN 0.326 nan 8.290 nan 0.000 0.517 20 D N 0.003 120.499 120.400 0.159 0.000 2.225 20 D HA 0.398 5.038 4.640 -0.000 0.000 0.248 20 D C 1.821 178.168 176.300 0.079 0.000 1.096 20 D CA 0.128 54.199 54.000 0.118 0.000 0.863 20 D CB 1.580 42.462 40.800 0.136 0.000 1.156 20 D HN 0.344 nan 8.370 nan 0.000 0.450 21 V N 2.637 122.588 119.914 0.063 0.000 3.444 21 V HA -0.010 4.110 4.120 -0.000 0.000 0.271 21 V C 1.791 177.911 176.094 0.044 0.000 1.188 21 V CA 0.565 62.890 62.300 0.042 0.000 1.168 21 V CB -0.736 31.107 31.823 0.033 0.000 0.810 21 V HN 0.496 nan 8.190 nan 0.000 0.500 22 L N -1.143 120.123 121.223 0.071 0.000 2.388 22 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 22 L C 2.287 179.244 176.870 0.146 0.000 1.061 22 L CA 0.546 55.458 54.840 0.119 0.000 0.834 22 L CB 0.542 42.699 42.059 0.163 0.000 1.029 22 L HN 0.130 nan 8.230 nan 0.000 0.473 23 V N 0.063 119.978 119.914 0.003 0.000 2.667 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 23 V C 2.619 178.532 176.094 -0.302 0.000 1.065 23 V CA 2.014 64.117 62.300 -0.327 0.000 1.083 23 V CB -0.313 31.260 31.823 -0.417 0.000 0.692 23 V HN 0.701 nan 8.190 nan 0.000 0.468 24 T N -1.320 113.161 114.554 -0.121 0.000 2.737 24 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 24 T C 2.021 176.659 174.700 -0.104 0.000 1.038 24 T CA 1.338 63.375 62.100 -0.105 0.000 1.144 24 T CB -0.583 68.267 68.868 -0.031 0.000 0.866 24 T HN 0.429 nan 8.240 nan 0.000 0.434 25 A N 1.365 124.165 122.820 -0.034 0.000 1.883 25 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 25 A C 2.075 179.663 177.584 0.006 0.000 1.186 25 A CA 1.734 53.766 52.037 -0.008 0.000 0.624 25 A CB -1.307 17.710 19.000 0.028 0.000 0.822 25 A HN 0.502 nan 8.150 nan 0.000 0.444 26 F N 0.497 120.371 119.950 -0.126 0.000 2.333 26 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 26 F C 1.818 177.448 175.800 -0.283 0.000 1.083 26 F CA 0.845 58.762 58.000 -0.138 0.000 1.395 26 F CB -0.144 38.873 39.000 0.028 0.000 1.056 26 F HN 0.198 nan 8.300 nan 0.000 0.529 27 I N -0.353 119.937 120.570 -0.467 0.000 2.333 27 I HA -0.268 3.902 4.170 -0.000 0.000 0.246 27 I C 2.151 178.070 176.117 -0.331 0.000 1.106 27 I CA 0.727 61.716 61.300 -0.518 0.000 1.411 27 I CB -0.616 37.139 38.000 -0.410 0.000 1.082 27 I HN 0.080 nan 8.210 nan 0.000 0.420 28 N N 1.449 120.018 118.700 -0.217 0.000 2.061 28 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 28 N C 1.728 177.148 175.510 -0.150 0.000 1.030 28 N CA 1.341 54.304 53.050 -0.144 0.000 0.856 28 N CB -0.254 38.177 38.487 -0.094 0.000 1.023 28 N HN 0.260 nan 8.380 nan 0.000 0.424 29 K N 1.018 121.318 120.400 -0.165 0.000 2.211 29 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 29 K C 1.782 178.276 176.600 -0.178 0.000 1.047 29 K CA 0.466 56.669 56.287 -0.139 0.000 0.935 29 K CB -0.245 32.200 32.500 -0.092 0.000 0.728 29 K HN 0.305 nan 8.250 nan 0.000 0.452 30 I N 0.425 120.825 120.570 -0.283 0.000 3.111 30 I HA 0.001 4.171 4.170 -0.000 0.000 0.272 30 I C 1.237 177.262 176.117 -0.154 0.000 1.268 30 I CA 0.145 61.295 61.300 -0.249 0.000 1.467 30 I CB -0.844 36.948 38.000 -0.347 0.000 1.087 30 I HN 0.144 nan 8.210 nan 0.000 0.467 31 M N 2.819 122.336 119.600 -0.138 0.000 2.194 31 M HA 0.143 4.623 4.480 -0.000 0.000 0.347 31 M C -0.218 176.044 176.300 -0.064 0.000 1.439 31 M CA 0.297 55.542 55.300 -0.092 0.000 1.131 31 M CB 0.215 32.763 32.600 -0.086 0.000 1.733 31 M HN 0.020 nan 8.290 nan 0.000 0.467 32 R N 4.857 125.328 120.500 -0.049 0.000 2.310 32 R HA 0.248 4.588 4.340 -0.000 0.000 0.324 32 R C -0.739 175.546 176.300 -0.026 0.000 0.955 32 R CA -0.515 55.565 56.100 -0.034 0.000 0.830 32 R CB 0.817 31.100 30.300 -0.028 0.000 1.154 32 R HN 0.834 nan 8.270 nan 0.000 0.458 33 D N 1.803 122.189 120.400 -0.023 0.000 3.091 33 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 33 D C 0.495 176.783 176.300 -0.019 0.000 1.129 33 D CA 1.397 55.387 54.000 -0.018 0.000 0.913 33 D CB -1.106 39.686 40.800 -0.014 0.000 1.101 33 D HN 1.073 nan 8.370 nan 0.000 0.426 34 G N 0.741 109.526 108.800 -0.024 0.000 2.295 34 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.287 34 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.287 34 G C 0.248 175.136 174.900 -0.021 0.000 1.055 34 G CA 0.673 45.759 45.100 -0.023 0.000 0.922 34 G HN 0.453 nan 8.290 nan 0.000 0.503 35 K N -0.082 120.304 120.400 -0.024 0.000 3.016 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.226 35 K C 1.639 178.226 176.600 -0.022 0.000 1.245 35 K CA -0.269 56.007 56.287 -0.018 0.000 1.174 35 K CB 0.629 33.119 32.500 -0.016 0.000 1.572 35 K HN 0.315 nan 8.250 nan 0.000 0.462 36 K N 1.394 121.779 120.400 -0.024 0.000 2.242 36 K HA -0.304 4.016 4.320 -0.000 0.000 0.206 36 K C 1.623 178.216 176.600 -0.012 0.000 1.045 36 K CA 1.512 57.782 56.287 -0.028 0.000 0.930 36 K CB 0.070 32.557 32.500 -0.021 0.000 0.726 36 K HN 0.318 nan 8.250 nan 0.000 0.462 37 N N 1.146 119.848 118.700 0.003 0.000 2.022 37 N HA -0.192 4.548 4.740 -0.000 0.000 0.194 37 N C 1.871 177.393 175.510 0.020 0.000 1.057 37 N CA 1.397 54.460 53.050 0.022 0.000 0.849 37 N CB -0.365 38.136 38.487 0.022 0.000 1.044 37 N HN 0.191 nan 8.380 nan 0.000 0.424 38 L N 1.450 122.677 121.223 0.007 0.000 2.197 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 38 L C 2.165 179.028 176.870 -0.011 0.000 1.095 38 L CA 1.723 56.565 54.840 0.003 0.000 0.764 38 L CB -1.032 41.024 42.059 -0.005 0.000 0.897 38 L HN 0.289 nan 8.230 nan 0.000 0.436 39 A N -0.521 122.280 122.820 -0.031 0.000 1.819 39 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 39 A C 2.461 180.003 177.584 -0.070 0.000 1.226 39 A CA 1.831 53.823 52.037 -0.074 0.000 0.608 39 A CB -1.479 17.459 19.000 -0.102 0.000 0.877 39 A HN 0.503 nan 8.150 nan 0.000 0.452 40 A N -0.140 122.643 122.820 -0.061 0.000 1.958 40 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 40 A C 2.220 179.822 177.584 0.030 0.000 1.178 40 A CA 2.455 54.453 52.037 -0.065 0.000 0.642 40 A CB -0.692 18.339 19.000 0.051 0.000 0.816 40 A HN 0.669 nan 8.150 nan 0.000 0.453 41 R N -0.073 120.484 120.500 0.094 0.000 2.113 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 41 R C 2.002 178.356 176.300 0.091 0.000 1.129 41 R CA 2.336 58.513 56.100 0.128 0.000 0.915 41 R CB -0.626 29.718 30.300 0.074 0.000 0.837 41 R HN 0.487 nan 8.270 nan 0.000 0.430 42 I N 0.492 121.087 120.570 0.041 0.000 2.185 42 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 42 I C 2.423 178.566 176.117 0.042 0.000 1.088 42 I CA 1.551 62.867 61.300 0.027 0.000 1.347 42 I CB -0.555 37.446 38.000 0.002 0.000 1.041 42 I HN 0.287 nan 8.210 nan 0.000 0.415 43 F N 1.647 121.495 119.950 -0.170 0.000 2.043 43 F HA -0.314 4.213 4.527 0.000 0.000 0.297 43 F C 2.436 178.148 175.800 -0.148 0.000 1.121 43 F CA 1.641 59.499 58.000 -0.237 0.000 1.199 43 F CB -1.145 37.561 39.000 -0.490 0.000 0.968 43 F HN 0.017 nan 8.300 nan 0.000 0.478 44 Y N 0.496 120.644 120.300 -0.253 0.000 2.181 44 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 44 Y C 2.406 178.186 175.900 -0.200 0.000 1.146 44 Y CA 0.884 58.783 58.100 -0.336 0.000 1.164 44 Y CB -0.657 37.741 38.460 -0.103 0.000 0.982 44 Y HN 0.065 nan 8.280 nan 0.000 0.515 45 D N 0.012 120.445 120.400 0.055 0.000 2.228 45 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 45 D C 1.989 178.277 176.300 -0.020 0.000 0.988 45 D CA 1.308 55.320 54.000 0.020 0.000 0.864 45 D CB -0.317 40.495 40.800 0.021 0.000 0.928 45 D HN 0.427 nan 8.370 nan 0.000 0.469 46 A N -0.097 122.688 122.820 -0.058 0.000 1.903 46 A HA -0.073 4.247 4.320 -0.000 0.000 0.213 46 A C 2.366 179.905 177.584 -0.076 0.000 1.185 46 A CA 0.710 52.715 52.037 -0.053 0.000 0.628 46 A CB -0.659 18.338 19.000 -0.005 0.000 0.830 46 A HN 0.363 nan 8.150 nan 0.000 0.446 47 C N 0.280 119.470 119.300 -0.185 0.000 2.403 47 C HA -0.108 4.352 4.460 -0.000 0.000 0.282 47 C C 2.544 177.515 174.990 -0.032 0.000 1.297 47 C CA 1.284 60.216 59.018 -0.143 0.000 1.785 47 C CB -1.181 26.431 27.740 -0.213 0.000 1.963 47 C HN 0.577 nan 8.230 nan 0.000 0.507 48 K N 0.540 120.926 120.400 -0.024 0.000 2.155 48 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 48 K C 1.721 178.323 176.600 0.004 0.000 1.052 48 K CA 0.861 57.146 56.287 -0.002 0.000 0.948 48 K CB -0.113 32.386 32.500 -0.003 0.000 0.728 48 K HN 0.393 nan 8.250 nan 0.000 0.448 49 I N 1.519 122.089 120.570 -0.001 0.000 2.614 49 I HA -0.185 3.985 4.170 -0.000 0.000 0.258 49 I C 2.075 178.215 176.117 0.038 0.000 1.189 49 I CA 0.955 62.262 61.300 0.011 0.000 1.462 49 I CB -0.688 37.302 38.000 -0.016 0.000 1.092 49 I HN 0.115 nan 8.210 nan 0.000 0.442 50 I N 0.625 121.216 120.570 0.036 0.000 2.202 50 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 50 I C 2.495 178.640 176.117 0.047 0.000 1.091 50 I CA 1.170 62.502 61.300 0.054 0.000 1.368 50 I CB -1.163 36.868 38.000 0.051 0.000 1.058 50 I HN 0.297 nan 8.210 nan 0.000 0.410 51 Q N 0.592 120.413 119.800 0.036 0.000 2.248 51 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 51 Q C 2.003 178.021 176.000 0.030 0.000 0.984 51 Q CA 1.211 57.032 55.803 0.030 0.000 0.875 51 Q CB -0.180 28.571 28.738 0.021 0.000 0.910 51 Q HN 0.555 nan 8.270 nan 0.000 0.433 52 E N 0.630 120.850 120.200 0.034 0.000 2.051 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 52 E C 0.767 177.392 176.600 0.042 0.000 0.979 52 E CA 0.847 57.268 56.400 0.035 0.000 0.803 52 E CB 0.129 29.852 29.700 0.038 0.000 0.761 52 E HN 0.320 nan 8.360 nan 0.000 0.451 53 K N 0.356 120.789 120.400 0.055 0.000 2.681 53 K HA 0.174 4.494 4.320 -0.000 0.000 0.211 53 K C -0.251 176.375 176.600 0.043 0.000 1.075 53 K CA -0.006 56.312 56.287 0.052 0.000 1.141 53 K CB 0.953 33.497 32.500 0.074 0.000 0.896 53 K HN -0.130 nan 8.250 nan 0.000 0.470 54 T N -1.492 113.085 114.554 0.039 0.000 3.987 54 T HA 0.103 4.453 4.350 -0.000 0.000 0.439 54 T C 0.002 174.723 174.700 0.034 0.000 1.283 54 T CA -0.567 61.554 62.100 0.035 0.000 1.095 54 T CB 0.778 69.671 68.868 0.041 0.000 1.338 54 T HN 0.248 nan 8.240 nan 0.000 0.448 55 G N 3.630 112.447 108.800 0.028 0.000 3.262 55 G HA2 0.197 4.157 3.960 -0.000 0.000 0.222 55 G HA3 0.197 4.157 3.960 -0.000 0.000 0.222 55 G C 0.419 175.338 174.900 0.031 0.000 1.269 55 G CA 0.075 45.191 45.100 0.026 0.000 1.032 55 G HN 0.634 nan 8.290 nan 0.000 0.502 56 Q N 0.379 120.202 119.800 0.039 0.000 2.227 56 Q HA 0.259 4.599 4.340 -0.000 0.000 0.245 56 Q C -0.415 175.620 176.000 0.058 0.000 0.926 56 Q CA -0.268 55.563 55.803 0.047 0.000 0.895 56 Q CB 1.625 30.393 28.738 0.051 0.000 1.230 56 Q HN 0.424 nan 8.270 nan 0.000 0.450 57 E N 3.185 123.427 120.200 0.070 0.000 2.152 57 E HA 0.070 4.420 4.350 -0.000 0.000 0.285 57 E C -1.448 175.226 176.600 0.122 0.000 1.043 57 E CA -1.681 54.776 56.400 0.094 0.000 0.839 57 E CB 0.806 30.565 29.700 0.098 0.000 1.069 57 E HN 0.294 nan 8.360 nan 0.000 0.399 58 P HA -0.239 nan 4.420 nan 0.000 0.218 58 P C 1.173 178.560 177.300 0.144 0.000 1.150 58 P CA 0.970 64.137 63.100 0.113 0.000 0.841 58 P CB 0.300 32.035 31.700 0.058 0.000 0.784 59 L N -1.029 120.321 121.223 0.211 0.000 2.465 59 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 59 L C 2.224 179.220 176.870 0.209 0.000 1.145 59 L CA 1.794 56.765 54.840 0.218 0.000 0.834 59 L CB -0.881 41.415 42.059 0.396 0.000 0.944 59 L HN -0.225 nan 8.230 nan 0.000 0.451 60 K N -1.900 118.598 120.400 0.165 0.000 2.284 60 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 60 K C 1.743 178.406 176.600 0.105 0.000 1.048 60 K CA 0.769 57.128 56.287 0.120 0.000 0.987 60 K CB 0.076 32.631 32.500 0.092 0.000 0.800 60 K HN 0.142 nan 8.250 nan 0.000 0.486 61 V N 0.732 120.719 119.914 0.122 0.000 2.719 61 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 61 V C 1.704 177.867 176.094 0.114 0.000 1.065 61 V CA 1.278 63.638 62.300 0.101 0.000 1.086 61 V CB -0.421 31.466 31.823 0.106 0.000 0.700 61 V HN 0.249 nan 8.190 nan 0.000 0.467 62 F N 1.264 121.209 119.950 -0.010 0.000 2.219 62 F HA 0.024 4.551 4.527 -0.000 0.000 0.294 62 F C 2.288 178.050 175.800 -0.063 0.000 1.086 62 F CA 1.566 59.532 58.000 -0.056 0.000 1.330 62 F CB -0.046 38.936 39.000 -0.031 0.000 1.047 62 F HN -0.022 nan 8.300 nan 0.000 0.495 63 K N 0.390 120.853 120.400 0.105 0.000 2.211 63 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 63 K C 2.013 178.570 176.600 -0.072 0.000 1.047 63 K CA 1.608 57.906 56.287 0.019 0.000 0.935 63 K CB -0.199 32.348 32.500 0.079 0.000 0.728 63 K HN 0.342 nan 8.250 nan 0.000 0.452 64 Q N -0.636 119.123 119.800 -0.069 0.000 2.107 64 Q HA 0.199 4.539 4.340 -0.000 0.000 0.195 64 Q C 1.864 177.784 176.000 -0.133 0.000 0.964 64 Q CA 1.530 57.289 55.803 -0.074 0.000 0.833 64 Q CB -0.447 28.273 28.738 -0.031 0.000 0.910 64 Q HN 0.253 nan 8.270 nan 0.000 0.465 65 A N -0.059 122.652 122.820 -0.183 0.000 1.896 65 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 65 A C 1.825 179.246 177.584 -0.272 0.000 1.206 65 A CA 1.945 53.848 52.037 -0.223 0.000 0.647 65 A CB -1.130 17.695 19.000 -0.291 0.000 0.828 65 A HN 0.273 nan 8.150 nan 0.000 0.455 66 V N 0.068 119.722 119.914 -0.434 0.000 3.515 66 V HA 0.013 4.133 4.120 -0.000 0.000 0.298 66 V C 1.527 177.501 176.094 -0.201 0.000 1.206 66 V CA 1.846 63.924 62.300 -0.370 0.000 1.253 66 V CB -0.820 30.681 31.823 -0.538 0.000 1.035 66 V HN 0.708 nan 8.190 nan 0.000 0.428 67 E N -0.253 119.861 120.200 -0.143 0.000 2.505 67 E HA 0.107 4.457 4.350 -0.000 0.000 0.212 67 E C 1.665 178.238 176.600 -0.046 0.000 0.825 67 E CA 0.253 56.604 56.400 -0.081 0.000 1.333 67 E CB 0.238 29.896 29.700 -0.069 0.000 1.319 67 E HN 0.383 nan 8.360 nan 0.000 0.658 68 N N -0.117 118.555 118.700 -0.047 0.000 2.424 68 N HA 0.005 4.745 4.740 -0.000 0.000 0.178 68 N C 0.817 176.331 175.510 0.006 0.000 1.060 68 N CA 0.665 53.703 53.050 -0.021 0.000 0.901 68 N CB 0.981 39.452 38.487 -0.026 0.000 0.979 68 N HN 0.030 nan 8.380 nan 0.000 0.451 69 V N 0.825 120.749 119.914 0.016 0.000 3.647 69 V HA 0.093 4.213 4.120 -0.000 0.000 0.279 69 V C 0.583 176.785 176.094 0.179 0.000 1.314 69 V CA 0.181 62.544 62.300 0.105 0.000 1.125 69 V CB -0.296 31.600 31.823 0.121 0.000 0.907 69 V HN 0.051 nan 8.190 nan 0.000 0.434 70 K N 3.538 123.986 120.400 0.080 0.000 2.338 70 K HA 0.214 4.534 4.320 -0.000 0.000 0.290 70 K C -2.410 174.257 176.600 0.112 0.000 1.069 70 K CA -1.431 54.895 56.287 0.066 0.000 0.941 70 K CB 0.747 33.248 32.500 0.002 0.000 1.023 70 K HN 0.177 nan 8.250 nan 0.000 0.477 71 P HA 0.086 nan 4.420 nan 0.000 0.280 71 P C -0.050 177.306 177.300 0.093 0.000 1.300 71 P CA -0.201 63.010 63.100 0.184 0.000 0.785 71 P CB 1.444 33.349 31.700 0.342 0.000 0.874 72 R N 4.454 124.993 120.500 0.065 0.000 2.080 72 R HA 0.015 4.355 4.340 -0.000 0.000 0.236 72 R C 0.793 177.118 176.300 0.042 0.000 1.137 72 R CA 1.830 57.954 56.100 0.040 0.000 0.943 72 R CB -0.183 30.136 30.300 0.031 0.000 0.846 72 R HN 0.505 nan 8.270 nan 0.000 0.431 73 M N -0.460 119.172 119.600 0.055 0.000 2.470 73 M HA 0.265 4.745 4.480 -0.000 0.000 0.285 73 M C -1.142 175.204 176.300 0.075 0.000 1.213 73 M CA -0.789 54.544 55.300 0.056 0.000 0.901 73 M CB 3.004 35.634 32.600 0.049 0.000 1.718 73 M HN 0.170 nan 8.290 nan 0.000 0.469 74 E N 0.835 121.083 120.200 0.080 0.000 2.440 74 E HA 0.806 5.156 4.350 -0.000 0.000 0.263 74 E C -1.355 175.302 176.600 0.094 0.000 0.938 74 E CA -1.038 55.420 56.400 0.096 0.000 0.831 74 E CB 1.944 31.716 29.700 0.120 0.000 1.456 74 E HN 0.447 nan 8.360 nan 0.000 0.427 75 V N -1.293 118.681 119.914 0.101 0.000 2.448 75 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 75 V C -0.664 175.501 176.094 0.119 0.000 1.025 75 V CA -0.948 61.419 62.300 0.112 0.000 0.859 75 V CB 1.154 33.037 31.823 0.099 0.000 0.988 75 V HN 0.619 nan 8.190 nan 0.000 0.431 76 R N 3.120 123.713 120.500 0.155 0.000 2.388 76 R HA 0.533 4.873 4.340 -0.000 0.000 0.314 76 R C 0.308 176.741 176.300 0.222 0.000 0.959 76 R CA -0.299 55.907 56.100 0.177 0.000 0.851 76 R CB 2.033 32.440 30.300 0.178 0.000 1.168 76 R HN 1.026 nan 8.270 nan 0.000 0.472 77 S N 3.000 118.793 115.700 0.155 0.000 2.560 77 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 77 S C 0.337 175.009 174.600 0.119 0.000 1.350 77 S CA -0.315 57.955 58.200 0.116 0.000 1.024 77 S CB 1.375 64.618 63.200 0.072 0.000 0.864 77 S HN 0.807 nan 8.310 nan 0.000 0.536 78 R N 0.318 120.829 120.500 0.017 0.000 2.774 78 R HA 0.483 4.823 4.340 -0.000 0.000 0.279 78 R C -1.836 174.364 176.300 -0.168 0.000 1.022 78 R CA -0.855 55.173 56.100 -0.120 0.000 0.855 78 R CB 1.031 31.151 30.300 -0.299 0.000 1.279 78 R HN 0.906 nan 8.270 nan 0.000 0.485 79 R N 1.179 121.524 120.500 -0.259 0.000 2.774 79 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 79 R C -0.835 175.256 176.300 -0.349 0.000 1.000 79 R CA -0.531 55.399 56.100 -0.283 0.000 0.906 79 R CB 2.349 32.521 30.300 -0.213 0.000 1.227 79 R HN 0.381 nan 8.270 nan 0.000 0.468 80 V N 0.267 119.957 119.914 -0.374 0.000 3.635 80 V HA 0.375 4.495 4.120 -0.000 0.000 0.266 80 V C 0.579 176.526 176.094 -0.246 0.000 1.316 80 V CA 0.489 62.580 62.300 -0.348 0.000 1.060 80 V CB 1.171 32.755 31.823 -0.398 0.000 0.820 80 V HN 0.987 nan 8.190 nan 0.000 0.447 81 G N -0.712 107.949 108.800 -0.232 0.000 2.599 81 G HA2 0.483 4.443 3.960 -0.000 0.000 0.235 81 G HA3 0.483 4.443 3.960 -0.000 0.000 0.235 81 G C 0.253 175.063 174.900 -0.150 0.000 3.235 81 G CA 0.022 45.023 45.100 -0.164 0.000 0.824 81 G HN 0.895 nan 8.290 nan 0.000 0.510 82 G N -0.489 108.215 108.800 -0.159 0.000 4.083 82 G HA2 0.513 4.473 3.960 -0.000 0.000 0.179 82 G HA3 0.513 4.473 3.960 -0.000 0.000 0.179 82 G C 0.704 175.519 174.900 -0.143 0.000 2.061 82 G CA 1.396 46.419 45.100 -0.128 0.000 1.122 82 G HN 2.043 nan 8.290 nan 0.000 0.350 83 A N 0.086 122.766 122.820 -0.232 0.000 2.256 83 A HA 0.752 5.072 4.320 -0.000 0.000 0.318 83 A C -0.411 177.008 177.584 -0.276 0.000 1.103 83 A CA -0.176 51.728 52.037 -0.222 0.000 0.860 83 A CB 0.625 19.488 19.000 -0.229 0.000 1.182 83 A HN 0.515 nan 8.150 nan 0.000 0.501 84 N N 0.689 119.322 118.700 -0.110 0.000 2.936 84 N HA 0.302 5.042 4.740 -0.000 0.000 0.243 84 N C -1.593 173.957 175.510 0.067 0.000 1.149 84 N CA -0.019 52.993 53.050 -0.063 0.000 0.914 84 N CB 0.407 38.878 38.487 -0.027 0.000 1.179 84 N HN 0.599 nan 8.380 nan 0.000 0.502 85 Y N 1.454 121.658 120.300 -0.161 0.000 2.436 85 Y HA 0.059 4.609 4.550 0.000 0.000 0.343 85 Y C 0.798 176.594 175.900 -0.172 0.000 1.008 85 Y CA -1.116 56.809 58.100 -0.292 0.000 1.241 85 Y CB 0.691 39.017 38.460 -0.223 0.000 1.153 85 Y HN 0.351 nan 8.280 nan 0.000 0.521 86 Q N 2.601 122.383 119.800 -0.030 0.000 2.421 86 Q HA 0.403 4.743 4.340 -0.000 0.000 0.242 86 Q C -1.049 175.002 176.000 0.086 0.000 1.024 86 Q CA -0.635 55.196 55.803 0.047 0.000 0.891 86 Q CB 0.795 29.558 28.738 0.042 0.000 1.222 86 Q HN 0.410 nan 8.270 nan 0.000 0.483 87 V N 4.321 124.340 119.914 0.175 0.000 2.924 87 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 87 V C -1.784 174.434 176.094 0.206 0.000 1.073 87 V CA -1.282 61.155 62.300 0.230 0.000 1.098 87 V CB 0.643 32.658 31.823 0.319 0.000 1.000 87 V HN 0.809 nan 8.190 nan 0.000 0.484 88 P HA 0.712 nan 4.420 nan 0.000 0.295 88 P C -1.228 176.152 177.300 0.132 0.000 1.319 88 P CA -0.781 62.402 63.100 0.138 0.000 0.940 88 P CB 2.312 34.080 31.700 0.113 0.000 1.192 89 M N -1.973 117.686 119.600 0.099 0.000 2.918 89 M HA 0.394 4.874 4.480 -0.000 0.000 0.272 89 M C -0.983 175.343 176.300 0.044 0.000 1.082 89 M CA -0.921 54.425 55.300 0.077 0.000 0.799 89 M CB 1.344 33.997 32.600 0.087 0.000 1.659 89 M HN 0.097 nan 8.290 nan 0.000 0.533 90 E N 0.962 121.180 120.200 0.030 0.000 2.570 90 E HA 0.178 4.528 4.350 -0.000 0.000 0.274 90 E C -0.964 175.635 176.600 -0.001 0.000 1.073 90 E CA 0.399 56.807 56.400 0.014 0.000 1.005 90 E CB 0.648 30.351 29.700 0.006 0.000 1.008 90 E HN 0.391 nan 8.360 nan 0.000 0.460 91 V N 2.083 121.995 119.914 -0.004 0.000 2.448 91 V HA 0.100 4.220 4.120 -0.000 0.000 0.295 91 V C 0.182 176.256 176.094 -0.033 0.000 1.025 91 V CA -0.757 61.532 62.300 -0.018 0.000 0.859 91 V CB 1.693 33.513 31.823 -0.004 0.000 0.988 91 V HN 0.637 nan 8.190 nan 0.000 0.431 92 S N 7.112 122.782 115.700 -0.050 0.000 2.596 92 S HA 0.086 4.556 4.470 -0.000 0.000 0.298 92 S C -0.529 174.041 174.600 -0.051 0.000 1.255 92 S CA -0.659 57.509 58.200 -0.053 0.000 1.083 92 S CB 0.655 63.815 63.200 -0.066 0.000 0.837 92 S HN 0.717 nan 8.310 nan 0.000 0.499 93 P HA -0.212 nan 4.420 nan 0.000 0.218 93 P C 1.029 178.299 177.300 -0.051 0.000 1.152 93 P CA 1.478 64.554 63.100 -0.040 0.000 0.857 93 P CB 0.061 31.743 31.700 -0.030 0.000 0.787 94 R N -0.576 119.893 120.500 -0.052 0.000 2.115 94 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 94 R C 2.766 179.020 176.300 -0.077 0.000 1.111 94 R CA 0.961 57.027 56.100 -0.057 0.000 0.976 94 R CB -0.462 29.808 30.300 -0.050 0.000 0.870 94 R HN 0.187 nan 8.270 nan 0.000 0.445 95 R N 1.291 121.740 120.500 -0.085 0.000 2.062 95 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 95 R C 2.061 178.273 176.300 -0.146 0.000 1.128 95 R CA 1.326 57.359 56.100 -0.112 0.000 0.960 95 R CB -0.009 30.230 30.300 -0.102 0.000 0.855 95 R HN 0.220 nan 8.270 nan 0.000 0.432 96 Q N 0.449 120.178 119.800 -0.118 0.000 2.065 96 Q HA -0.352 3.988 4.340 -0.000 0.000 0.213 96 Q C 2.214 178.114 176.000 -0.166 0.000 1.012 96 Q CA 2.536 58.263 55.803 -0.126 0.000 0.876 96 Q CB -0.289 28.407 28.738 -0.069 0.000 0.954 96 Q HN 0.509 nan 8.270 nan 0.000 0.413 97 Q N 0.176 119.899 119.800 -0.129 0.000 2.061 97 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 97 Q C 2.116 178.018 176.000 -0.163 0.000 0.984 97 Q CA 1.976 57.703 55.803 -0.128 0.000 0.846 97 Q CB 0.007 28.692 28.738 -0.088 0.000 0.902 97 Q HN 0.291 nan 8.270 nan 0.000 0.421 98 S N 1.031 116.629 115.700 -0.170 0.000 2.365 98 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 98 S C 1.939 176.354 174.600 -0.308 0.000 1.039 98 S CA 1.575 59.663 58.200 -0.187 0.000 1.033 98 S CB -0.473 62.626 63.200 -0.169 0.000 0.887 98 S HN 0.351 nan 8.310 nan 0.000 0.447 99 L N 1.402 122.336 121.223 -0.483 0.000 1.961 99 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 99 L C 2.951 179.293 176.870 -0.879 0.000 1.072 99 L CA 1.309 55.550 54.840 -0.998 0.000 0.749 99 L CB -1.071 40.177 42.059 -1.353 0.000 0.889 99 L HN 0.345 nan 8.230 nan 0.000 0.432 100 A N 0.340 122.870 122.820 -0.483 0.000 1.896 100 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 100 A C 2.261 179.808 177.584 -0.062 0.000 1.206 100 A CA 2.213 54.186 52.037 -0.106 0.000 0.647 100 A CB -1.088 17.855 19.000 -0.094 0.000 0.828 100 A HN 0.357 nan 8.150 nan 0.000 0.455 101 L N -1.496 119.661 121.223 -0.109 0.000 1.943 101 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 101 L C 2.782 179.716 176.870 0.107 0.000 1.074 101 L CA 2.115 56.966 54.840 0.018 0.000 0.759 101 L CB -0.599 41.489 42.059 0.049 0.000 0.888 101 L HN 0.492 nan 8.230 nan 0.000 0.433 102 R N -0.628 119.863 120.500 -0.016 0.000 2.136 102 R HA -0.265 4.074 4.340 -0.000 0.000 0.242 102 R C 2.283 178.664 176.300 0.135 0.000 1.131 102 R CA 2.527 58.626 56.100 -0.002 0.000 0.937 102 R CB -0.456 29.756 30.300 -0.147 0.000 0.863 102 R HN 0.358 nan 8.270 nan 0.000 0.435 103 W N 0.696 122.020 121.300 0.039 0.000 2.318 103 W HA -0.227 4.433 4.660 -0.000 0.000 0.313 103 W C 2.189 178.741 176.519 0.054 0.000 1.221 103 W CA 0.575 57.939 57.345 0.032 0.000 1.266 103 W CB -1.112 28.354 29.460 0.009 0.000 1.150 103 W HN 0.214 nan 8.180 nan 0.000 0.496 104 L N -0.195 121.211 121.223 0.305 0.000 1.997 104 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 104 L C 2.267 179.309 176.870 0.286 0.000 1.074 104 L CA 1.862 56.845 54.840 0.238 0.000 0.763 104 L CB -1.790 40.360 42.059 0.152 0.000 0.890 104 L HN -0.111 nan 8.230 nan 0.000 0.434 105 V N -0.194 119.916 119.914 0.326 0.000 2.255 105 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 105 V C 2.598 178.775 176.094 0.139 0.000 1.051 105 V CA 1.871 64.297 62.300 0.210 0.000 1.018 105 V CB -0.751 31.128 31.823 0.092 0.000 0.641 105 V HN 0.527 nan 8.190 nan 0.000 0.445 106 Q N 0.157 120.042 119.800 0.142 0.000 2.030 106 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 106 Q C 2.470 178.531 176.000 0.102 0.000 0.986 106 Q CA 1.862 57.733 55.803 0.114 0.000 0.843 106 Q CB -0.583 28.239 28.738 0.140 0.000 0.904 106 Q HN 0.651 nan 8.270 nan 0.000 0.420 107 A N 1.576 124.467 122.820 0.119 0.000 1.892 107 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 107 A C 2.402 180.038 177.584 0.087 0.000 1.188 107 A CA 2.041 54.130 52.037 0.086 0.000 0.631 107 A CB -1.169 17.883 19.000 0.086 0.000 0.822 107 A HN 0.442 nan 8.150 nan 0.000 0.447 108 A N 0.234 123.124 122.820 0.116 0.000 1.873 108 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 108 A C 1.938 179.571 177.584 0.082 0.000 1.193 108 A CA 1.943 54.049 52.037 0.115 0.000 0.629 108 A CB -0.832 18.259 19.000 0.151 0.000 0.826 108 A HN 0.624 nan 8.150 nan 0.000 0.447 109 N N -0.333 118.410 118.700 0.070 0.000 2.364 109 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 109 N C 1.716 177.252 175.510 0.043 0.000 1.022 109 N CA 1.283 54.362 53.050 0.049 0.000 0.883 109 N CB -0.291 38.220 38.487 0.040 0.000 0.965 109 N HN 0.682 nan 8.380 nan 0.000 0.438 110 Q N 0.293 120.121 119.800 0.047 0.000 2.435 110 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 110 Q C 0.466 176.488 176.000 0.036 0.000 0.956 110 Q CA 0.397 56.222 55.803 0.037 0.000 0.917 110 Q CB 0.295 29.052 28.738 0.032 0.000 0.997 110 Q HN 0.332 nan 8.270 nan 0.000 0.497 111 R N 1.024 121.552 120.500 0.047 0.000 2.738 111 R HA 0.040 4.380 4.340 -0.000 0.000 0.275 111 R C -1.548 174.778 176.300 0.045 0.000 1.121 111 R CA -0.880 55.251 56.100 0.051 0.000 1.207 111 R CB -0.134 30.209 30.300 0.073 0.000 1.141 111 R HN -0.005 nan 8.270 nan 0.000 0.571 112 P HA 0.063 nan 4.420 nan 0.000 0.272 112 P C -0.870 176.455 177.300 0.042 0.000 1.276 112 P CA 0.222 63.346 63.100 0.039 0.000 0.871 112 P CB 0.515 32.236 31.700 0.035 0.000 1.313 113 E N 1.730 121.963 120.200 0.056 0.000 2.585 113 E HA -0.056 4.294 4.350 -0.000 0.000 0.252 113 E C 1.419 178.034 176.600 0.025 0.000 0.981 113 E CA 0.228 56.657 56.400 0.049 0.000 0.943 113 E CB 0.455 30.185 29.700 0.049 0.000 0.923 113 E HN 0.166 nan 8.360 nan 0.000 0.486 114 R N 3.008 123.520 120.500 0.021 0.000 2.132 114 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 114 R C 0.865 177.168 176.300 0.005 0.000 1.125 114 R CA 1.378 57.486 56.100 0.013 0.000 0.914 114 R CB -0.499 29.808 30.300 0.012 0.000 0.845 114 R HN 0.432 nan 8.270 nan 0.000 0.431 115 R N 0.119 120.617 120.500 -0.003 0.000 2.582 115 R HA 0.216 4.556 4.340 -0.000 0.000 0.271 115 R C 1.370 177.663 176.300 -0.013 0.000 1.078 115 R CA 0.110 56.205 56.100 -0.009 0.000 1.127 115 R CB 0.721 31.011 30.300 -0.016 0.000 1.038 115 R HN 0.257 nan 8.270 nan 0.000 0.500 116 A N 2.562 125.377 122.820 -0.008 0.000 1.824 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 116 A C 2.193 179.772 177.584 -0.007 0.000 1.209 116 A CA 1.779 53.813 52.037 -0.004 0.000 0.614 116 A CB -1.160 17.838 19.000 -0.003 0.000 0.852 116 A HN 0.872 nan 8.150 nan 0.000 0.447 117 A N -0.141 122.674 122.820 -0.008 0.000 1.923 117 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 117 A C 2.396 179.953 177.584 -0.046 0.000 1.258 117 A CA 3.787 55.819 52.037 -0.009 0.000 0.670 117 A CB -1.906 17.086 19.000 -0.014 0.000 0.834 117 A HN 1.447 nan 8.150 nan 0.000 0.470 118 V N -2.000 117.853 119.914 -0.102 0.000 2.439 118 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 118 V C 2.202 178.122 176.094 -0.290 0.000 1.074 118 V CA 2.405 64.550 62.300 -0.258 0.000 1.076 118 V CB -1.032 30.638 31.823 -0.255 0.000 0.664 118 V HN 0.601 nan 8.190 nan 0.000 0.461 119 R N 0.337 120.785 120.500 -0.087 0.000 2.051 119 R HA 0.123 4.463 4.340 -0.000 0.000 0.225 119 R C 2.302 178.656 176.300 0.090 0.000 1.155 119 R CA 1.662 57.774 56.100 0.019 0.000 0.945 119 R CB -0.630 29.698 30.300 0.045 0.000 0.840 119 R HN 0.502 nan 8.270 nan 0.000 0.432 120 I N 1.690 122.329 120.570 0.114 0.000 2.399 120 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 120 I C 2.418 178.674 176.117 0.232 0.000 1.146 120 I CA 1.471 62.908 61.300 0.228 0.000 1.412 120 I CB -0.682 37.475 38.000 0.261 0.000 1.076 120 I HN 0.213 nan 8.210 nan 0.000 0.432 121 A N -0.037 122.858 122.820 0.125 0.000 1.823 121 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 121 A C 2.233 179.920 177.584 0.171 0.000 1.225 121 A CA 1.520 53.619 52.037 0.104 0.000 0.604 121 A CB -1.229 17.764 19.000 -0.012 0.000 0.878 121 A HN 0.452 nan 8.150 nan 0.000 0.450 122 H N -1.062 118.053 119.070 0.075 0.000 2.265 122 H HA -0.225 4.331 4.556 -0.000 0.000 0.293 122 H C 2.289 177.654 175.328 0.062 0.000 1.089 122 H CA 1.620 57.703 56.048 0.058 0.000 1.244 122 H CB 0.026 29.816 29.762 0.048 0.000 1.355 122 H HN 0.608 nan 8.280 nan 0.000 0.485 123 E N 1.359 121.690 120.200 0.219 0.000 2.065 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 123 E C 2.176 178.846 176.600 0.117 0.000 1.016 123 E CA 1.167 57.654 56.400 0.146 0.000 0.818 123 E CB -0.601 29.189 29.700 0.149 0.000 0.749 123 E HN 0.433 nan 8.360 nan 0.000 0.453 124 L N -0.472 120.835 121.223 0.141 0.000 2.349 124 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 124 L C 2.242 179.156 176.870 0.073 0.000 1.130 124 L CA 0.899 55.797 54.840 0.097 0.000 0.791 124 L CB -0.107 42.054 42.059 0.171 0.000 0.918 124 L HN 0.362 nan 8.230 nan 0.000 0.444 125 M N -1.256 118.401 119.600 0.094 0.000 2.276 125 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 125 M C 1.509 177.831 176.300 0.037 0.000 1.098 125 M CA 1.631 56.974 55.300 0.070 0.000 1.167 125 M CB -0.366 32.287 32.600 0.088 0.000 1.337 125 M HN 0.100 nan 8.290 nan 0.000 0.446 126 D N 1.192 121.613 120.400 0.035 0.000 2.315 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 126 D C 1.773 178.077 176.300 0.006 0.000 0.977 126 D CA 1.249 55.257 54.000 0.013 0.000 0.894 126 D CB -0.070 40.738 40.800 0.013 0.000 0.910 126 D HN 0.355 nan 8.370 nan 0.000 0.490 127 A N 1.007 123.832 122.820 0.008 0.000 1.854 127 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 127 A C 2.317 179.887 177.584 -0.023 0.000 1.192 127 A CA 1.528 53.556 52.037 -0.014 0.000 0.611 127 A CB -0.984 17.995 19.000 -0.036 0.000 0.832 127 A HN 0.233 nan 8.150 nan 0.000 0.442 128 A N -0.478 122.333 122.820 -0.017 0.000 1.940 128 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 128 A C 1.989 179.568 177.584 -0.007 0.000 1.176 128 A CA 1.938 53.966 52.037 -0.014 0.000 0.631 128 A CB -0.535 18.468 19.000 0.005 0.000 0.814 128 A HN 0.654 nan 8.150 nan 0.000 0.446 129 E N -1.508 118.691 120.200 -0.002 0.000 2.358 129 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 129 E C 1.069 177.664 176.600 -0.008 0.000 1.010 129 E CA 0.514 56.912 56.400 -0.003 0.000 0.856 129 E CB -0.193 29.505 29.700 -0.002 0.000 0.795 129 E HN 0.755 nan 8.360 nan 0.000 0.504 130 G N 1.809 110.603 108.800 -0.011 0.000 2.160 130 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 130 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 130 G C 0.467 175.359 174.900 -0.015 0.000 1.022 130 G CA 0.727 45.819 45.100 -0.014 0.000 0.741 130 G HN 0.439 nan 8.290 nan 0.000 0.508 131 K N -0.717 119.675 120.400 -0.013 0.000 2.536 131 K HA 0.525 4.845 4.320 -0.000 0.000 0.203 131 K C 0.981 177.573 176.600 -0.014 0.000 1.063 131 K CA 0.048 56.326 56.287 -0.015 0.000 1.063 131 K CB 0.896 33.388 32.500 -0.014 0.000 0.843 131 K HN 0.580 nan 8.250 nan 0.000 0.521 132 G N 0.006 108.800 108.800 -0.010 0.000 2.537 132 G HA2 0.352 4.312 3.960 -0.000 0.000 0.273 132 G HA3 0.352 4.312 3.960 -0.000 0.000 0.273 132 G C 0.796 175.688 174.900 -0.014 0.000 1.189 132 G CA -0.454 44.644 45.100 -0.003 0.000 0.881 132 G HN 0.170 nan 8.290 nan 0.000 0.535 133 G N -0.256 108.540 108.800 -0.007 0.000 2.470 133 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 133 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 133 G C 1.706 176.578 174.900 -0.047 0.000 1.121 133 G CA 1.622 46.707 45.100 -0.024 0.000 0.766 133 G HN 0.885 nan 8.290 nan 0.000 0.553 134 A N 0.215 123.023 122.820 -0.020 0.000 1.930 134 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 134 A C 2.492 180.035 177.584 -0.068 0.000 1.176 134 A CA 1.404 53.428 52.037 -0.021 0.000 0.632 134 A CB -0.295 18.744 19.000 0.066 0.000 0.819 134 A HN 0.277 nan 8.150 nan 0.000 0.445 135 V N 0.466 120.353 119.914 -0.045 0.000 2.594 135 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 135 V C 2.318 178.354 176.094 -0.098 0.000 1.069 135 V CA 1.843 64.113 62.300 -0.050 0.000 1.082 135 V CB -0.743 31.061 31.823 -0.031 0.000 0.680 135 V HN 0.354 nan 8.190 nan 0.000 0.469 136 K N 0.845 121.177 120.400 -0.113 0.000 2.001 136 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 136 K C 2.091 178.560 176.600 -0.220 0.000 1.048 136 K CA 1.196 57.404 56.287 -0.132 0.000 0.932 136 K CB -0.465 31.971 32.500 -0.107 0.000 0.715 136 K HN 0.384 nan 8.250 nan 0.000 0.437 137 K N 1.121 121.318 120.400 -0.339 0.000 2.281 137 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 137 K C 1.951 178.125 176.600 -0.710 0.000 1.046 137 K CA 0.735 56.666 56.287 -0.593 0.000 0.938 137 K CB 0.057 31.986 32.500 -0.952 0.000 0.737 137 K HN 0.058 nan 8.250 nan 0.000 0.458 138 K N 1.554 121.671 120.400 -0.472 0.000 2.296 138 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 138 K C 1.100 177.625 176.600 -0.124 0.000 1.048 138 K CA 1.144 57.284 56.287 -0.246 0.000 0.966 138 K CB 0.337 32.821 32.500 -0.027 0.000 0.754 138 K HN 0.223 nan 8.250 nan 0.000 0.466 139 E N -0.079 120.040 120.200 -0.134 0.000 2.201 139 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 139 E C 1.315 177.865 176.600 -0.085 0.000 0.957 139 E CA 0.371 56.724 56.400 -0.079 0.000 0.858 139 E CB 0.036 29.698 29.700 -0.065 0.000 0.816 139 E HN 0.207 nan 8.360 nan 0.000 0.475 140 D N 0.449 120.772 120.400 -0.127 0.000 2.190 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 140 D C 1.670 177.918 176.300 -0.087 0.000 0.992 140 D CA 0.841 54.775 54.000 -0.111 0.000 0.854 140 D CB 0.295 41.004 40.800 -0.152 0.000 0.936 140 D HN -0.044 nan 8.370 nan 0.000 0.462 141 V N -0.039 119.811 119.914 -0.107 0.000 3.052 141 V HA -0.006 4.114 4.120 -0.000 0.000 0.254 141 V C 1.937 178.037 176.094 0.011 0.000 1.100 141 V CA 0.899 63.180 62.300 -0.032 0.000 1.112 141 V CB -0.136 31.689 31.823 0.002 0.000 0.738 141 V HN 0.183 nan 8.190 nan 0.000 0.469 142 E N 0.106 120.303 120.200 -0.004 0.000 2.230 142 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 142 E C 2.362 178.967 176.600 0.009 0.000 0.987 142 E CA 0.404 56.812 56.400 0.014 0.000 0.841 142 E CB 0.034 29.740 29.700 0.009 0.000 0.783 142 E HN 0.540 nan 8.360 nan 0.000 0.481 143 R N 0.172 120.669 120.500 -0.005 0.000 2.073 143 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 143 R C 2.347 178.653 176.300 0.010 0.000 1.120 143 R CA 0.876 56.975 56.100 -0.002 0.000 0.967 143 R CB -0.129 30.163 30.300 -0.013 0.000 0.862 143 R HN 0.134 nan 8.270 nan 0.000 0.436 144 M N 1.106 120.714 119.600 0.013 0.000 2.110 144 M HA -0.108 4.372 4.480 -0.000 0.000 0.257 144 M C 1.449 177.776 176.300 0.045 0.000 1.071 144 M CA 1.351 56.668 55.300 0.029 0.000 1.096 144 M CB -1.140 31.479 32.600 0.033 0.000 1.300 144 M HN 0.083 nan 8.290 nan 0.000 0.411 145 A N -0.424 122.426 122.820 0.050 0.000 2.327 145 A HA 0.240 4.560 4.320 -0.000 0.000 0.255 145 A C 1.273 178.883 177.584 0.043 0.000 1.099 145 A CA 0.143 52.215 52.037 0.059 0.000 0.801 145 A CB 0.425 19.463 19.000 0.063 0.000 1.062 145 A HN 0.596 nan 8.150 nan 0.000 0.496 146 E N -2.108 118.117 120.200 0.041 0.000 4.795 146 E HA -0.329 4.021 4.350 -0.000 0.000 0.162 146 E C 1.556 178.165 176.600 0.014 0.000 1.142 146 E CA 2.265 58.678 56.400 0.022 0.000 2.419 146 E CB -1.849 27.860 29.700 0.016 0.000 1.740 146 E HN 1.167 nan 8.360 nan 0.000 0.493 147 A N 0.698 123.530 122.820 0.020 0.000 1.930 147 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 147 A C 1.485 179.083 177.584 0.024 0.000 1.175 147 A CA 1.643 53.689 52.037 0.015 0.000 0.627 147 A CB -0.445 18.567 19.000 0.020 0.000 0.815 147 A HN 0.431 nan 8.150 nan 0.000 0.443 148 N N -0.842 117.896 118.700 0.062 0.000 2.378 148 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 148 N C 1.067 176.629 175.510 0.087 0.000 1.137 148 N CA -0.225 52.901 53.050 0.128 0.000 0.862 148 N CB 0.181 38.798 38.487 0.217 0.000 1.116 148 N HN 0.420 nan 8.380 nan 0.000 0.499 149 R N 1.103 121.608 120.500 0.008 0.000 2.293 149 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 149 R C 1.901 178.152 176.300 -0.081 0.000 1.091 149 R CA 0.788 56.881 56.100 -0.011 0.000 1.004 149 R CB 0.023 30.310 30.300 -0.022 0.000 0.865 149 R HN 0.249 nan 8.270 nan 0.000 0.469 150 A N 0.400 123.090 122.820 -0.217 0.000 1.865 150 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 150 A C 1.208 178.566 177.584 -0.377 0.000 1.191 150 A CA 1.192 52.974 52.037 -0.426 0.000 0.623 150 A CB -0.689 17.857 19.000 -0.757 0.000 0.826 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 Y N -0.132 120.088 120.300 -0.133 0.000 2.465 151 Y HA 0.421 4.971 4.550 -0.000 0.000 0.311 151 Y C 2.080 177.859 175.900 -0.202 0.000 1.204 151 Y CA -0.074 57.843 58.100 -0.305 0.000 1.272 151 Y CB -0.818 37.414 38.460 -0.380 0.000 1.083 151 Y HN 0.293 nan 8.280 nan 0.000 0.508 152 A N 0.225 123.105 122.820 0.100 0.000 2.216 152 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 152 A C 1.591 179.261 177.584 0.145 0.000 1.160 152 A CA 0.947 53.054 52.037 0.117 0.000 0.725 152 A CB -0.923 18.128 19.000 0.084 0.000 0.784 152 A HN 0.664 nan 8.150 nan 0.000 0.472 153 H N -2.866 116.174 119.070 -0.050 0.000 2.592 153 H HA 0.136 4.692 4.556 -0.000 0.000 0.291 153 H C 0.265 175.729 175.328 0.228 0.000 1.052 153 H CA -0.122 55.947 56.048 0.036 0.000 1.175 153 H CB -0.937 28.814 29.762 -0.019 0.000 1.378 153 H HN 0.708 nan 8.280 nan 0.000 0.576 154 Y N 1.085 121.318 120.300 -0.111 0.000 2.531 154 Y HA 0.244 4.794 4.550 0.000 0.000 0.249 154 Y C 0.512 176.455 175.900 0.072 0.000 1.168 154 Y CA -0.889 57.149 58.100 -0.103 0.000 1.226 154 Y CB 0.703 39.089 38.460 -0.124 0.000 1.177 154 Y HN -0.001 nan 8.280 nan 0.000 0.527 155 R N 2.556 123.229 120.500 0.289 0.000 2.486 155 R HA -0.146 4.194 4.340 -0.000 0.000 0.304 155 R C -0.648 175.875 176.300 0.373 0.000 0.913 155 R CA 0.695 56.981 56.100 0.310 0.000 1.124 155 R CB 0.003 30.421 30.300 0.197 0.000 0.891 155 R HN 0.330 nan 8.270 nan 0.000 0.410 156 W N 0.000 121.331 121.300 0.052 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.363 57.345 0.029 0.000 1.226 156 W CB 0.000 29.468 29.460 0.013 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535