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 3g9v_1_A DATA FIRST_RESID 29 DATA SEQUENCE LKPQRVQFQS RNFHNILQWQ PGRAXXXNSS VYFVQYKIYG QRQWKNKEDc DATA SEQUENCE WGTQELScDL TSETSDIQEP YYGRVRAASA GSYSEWSMTP RFTPWWETKI DATA SEQUENCE DPPVMNITXX XXXLLVILHA PNLPYRYQKE KNVSIEDYYE LLYRVFIIXX DATA SEQUENCE XXXXEQKVYE GAHRAVEXXX XXXXXXXCVV AEIYQPMLDR RSQRSEE 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.866 176.870 -0.008 0.000 1.165 29 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 29 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 30 K N 2.594 122.992 120.400 -0.003 0.000 2.355 30 K HA 0.265 4.621 4.320 0.060 0.000 0.270 30 K C -2.149 174.473 176.600 0.038 0.000 1.003 30 K CA -1.337 54.946 56.287 -0.007 0.000 0.957 30 K CB 0.853 33.353 32.500 0.001 0.000 0.939 30 K HN -0.172 nan 8.250 nan 0.000 0.482 31 P HA -0.030 nan 4.420 nan 0.000 0.266 31 P C -1.034 176.320 177.300 0.089 0.000 1.195 31 P CA 0.068 63.219 63.100 0.086 0.000 0.768 31 P CB 0.700 32.322 31.700 -0.130 0.000 0.838 32 Q N 1.915 121.797 119.800 0.137 0.000 2.248 32 Q HA 0.432 4.808 4.340 0.060 0.000 0.263 32 Q C -0.133 175.931 176.000 0.107 0.000 1.007 32 Q CA -0.662 55.199 55.803 0.098 0.000 0.877 32 Q CB 0.793 29.577 28.738 0.077 0.000 1.315 32 Q HN 0.116 nan 8.270 nan 0.000 0.454 33 R N -0.256 120.291 120.500 0.080 0.000 3.405 33 R HA -0.135 4.241 4.340 0.060 0.000 0.258 33 R C -1.016 175.340 176.300 0.093 0.000 1.030 33 R CA 0.397 56.539 56.100 0.071 0.000 0.691 33 R CB -2.053 28.273 30.300 0.042 0.000 1.093 33 R HN 0.295 nan 8.270 nan 0.000 0.448 34 V N 1.923 121.905 119.914 0.114 0.000 2.421 34 V HA 0.091 4.247 4.120 0.060 0.000 0.271 34 V C 0.853 176.986 176.094 0.065 0.000 1.031 34 V CA 0.900 63.274 62.300 0.124 0.000 1.032 34 V CB 0.695 32.567 31.823 0.082 0.000 1.009 34 V HN 0.410 nan 8.190 nan 0.000 0.477 35 Q N 4.159 123.966 119.800 0.011 0.000 2.590 35 Q HA 0.577 4.952 4.340 0.060 0.000 0.295 35 Q C -1.699 174.192 176.000 -0.181 0.000 0.973 35 Q CA -0.984 54.808 55.803 -0.019 0.000 0.768 35 Q CB 1.743 30.514 28.738 0.056 0.000 1.479 35 Q HN 0.332 nan 8.270 nan 0.000 0.419 36 F N 1.566 121.450 119.950 -0.110 0.000 2.405 36 F HA 0.256 4.815 4.527 0.054 0.000 0.355 36 F C 0.377 176.084 175.800 -0.154 0.000 1.121 36 F CA -0.275 57.538 58.000 -0.311 0.000 1.112 36 F CB 1.780 40.157 39.000 -1.039 0.000 1.126 36 F HN 0.479 nan 8.300 nan 0.000 0.481 37 Q N 2.701 122.531 119.800 0.050 0.000 2.295 37 Q HA 0.254 4.630 4.340 0.060 0.000 0.259 37 Q C -0.750 175.308 176.000 0.095 0.000 0.976 37 Q CA -0.107 55.728 55.803 0.052 0.000 0.923 37 Q CB 0.995 29.735 28.738 0.004 0.000 1.185 37 Q HN 0.602 nan 8.270 nan 0.000 0.410 38 S N 5.044 120.812 115.700 0.115 0.000 2.718 38 S HA 0.478 4.984 4.470 0.060 0.000 0.294 38 S C -1.251 173.357 174.600 0.013 0.000 1.157 38 S CA -0.719 57.563 58.200 0.138 0.000 1.121 38 S CB 0.309 63.711 63.200 0.336 0.000 1.015 38 S HN 0.640 nan 8.310 nan 0.000 0.479 39 R N 3.410 123.928 120.500 0.029 0.000 2.480 39 R HA 0.488 4.864 4.340 0.060 0.000 0.306 39 R C -0.209 176.126 176.300 0.057 0.000 0.958 39 R CA -0.906 55.185 56.100 -0.015 0.000 0.861 39 R CB 0.817 31.110 30.300 -0.012 0.000 1.171 39 R HN 0.646 nan 8.270 nan 0.000 0.445 40 N N 3.065 121.750 118.700 -0.025 0.000 2.727 40 N HA -0.231 4.545 4.740 0.060 0.000 0.249 40 N C -0.545 175.155 175.510 0.316 0.000 1.048 40 N CA 1.147 54.273 53.050 0.126 0.000 0.714 40 N CB -1.161 37.449 38.487 0.205 0.000 0.959 40 N HN 0.858 nan 8.380 nan 0.000 0.544 41 F N -2.989 116.981 119.950 0.034 0.000 3.048 41 F HA -0.291 4.275 4.527 0.065 0.000 0.287 41 F C 0.680 176.474 175.800 -0.010 0.000 0.796 41 F CA 1.030 59.052 58.000 0.037 0.000 1.111 41 F CB -2.189 36.822 39.000 0.018 0.000 1.320 41 F HN 0.345 nan 8.300 nan 0.000 0.430 42 H N 0.658 119.829 119.070 0.168 0.000 2.782 42 H HA 0.350 4.941 4.556 0.059 0.000 0.285 42 H C 0.222 175.618 175.328 0.113 0.000 1.093 42 H CA -0.467 55.658 56.048 0.128 0.000 1.410 42 H CB 0.275 30.087 29.762 0.085 0.000 1.439 42 H HN 0.041 nan 8.280 nan 0.000 0.469 43 N N 4.736 123.549 118.700 0.188 0.000 2.699 43 N HA 0.126 4.902 4.740 0.060 0.000 0.232 43 N C -0.581 175.049 175.510 0.200 0.000 1.027 43 N CA -0.418 52.728 53.050 0.160 0.000 0.920 43 N CB 0.833 39.358 38.487 0.063 0.000 1.148 43 N HN 0.438 nan 8.380 nan 0.000 0.509 44 I N 2.175 122.845 120.570 0.167 0.000 2.325 44 I HA 0.167 4.373 4.170 0.060 0.000 0.291 44 I C 0.481 176.624 176.117 0.044 0.000 1.019 44 I CA -0.908 60.452 61.300 0.100 0.000 1.302 44 I CB 0.526 38.544 38.000 0.029 0.000 1.401 44 I HN 0.205 nan 8.210 nan 0.000 0.485 45 L N 8.625 129.841 121.223 -0.012 0.000 2.361 45 L HA 0.252 4.628 4.340 0.060 0.000 0.278 45 L C 0.152 177.023 176.870 0.002 0.000 1.113 45 L CA 0.412 55.106 54.840 -0.245 0.000 0.849 45 L CB 0.273 42.222 42.059 -0.183 0.000 1.155 45 L HN 0.788 nan 8.230 nan 0.000 0.452 46 Q N 4.327 124.096 119.800 -0.051 0.000 2.484 46 Q HA 0.802 5.178 4.340 0.060 0.000 0.285 46 Q C -1.599 174.449 176.000 0.081 0.000 1.097 46 Q CA -0.944 54.757 55.803 -0.170 0.000 0.802 46 Q CB 1.949 30.522 28.738 -0.275 0.000 1.444 46 Q HN 0.716 nan 8.270 nan 0.000 0.429 47 W N -1.072 120.106 121.300 -0.202 0.000 3.057 47 W HA 0.499 5.192 4.660 0.055 0.000 0.328 47 W C -1.911 174.483 176.519 -0.208 0.000 1.232 47 W CA -0.772 56.457 57.345 -0.193 0.000 1.187 47 W CB 0.918 30.244 29.460 -0.223 0.000 1.417 47 W HN 0.684 nan 8.180 nan 0.000 0.569 48 Q N 1.042 120.876 119.800 0.056 0.000 2.241 48 Q HA 0.410 4.786 4.340 0.060 0.000 0.262 48 Q C -1.890 174.196 176.000 0.143 0.000 1.014 48 Q CA -1.854 53.945 55.803 -0.006 0.000 0.885 48 Q CB 2.510 31.250 28.738 0.003 0.000 1.311 48 Q HN 0.160 nan 8.270 nan 0.000 0.461 49 P HA -0.079 nan 4.420 nan 0.000 0.215 49 P C -0.229 177.182 177.300 0.185 0.000 1.157 49 P CA 1.318 64.572 63.100 0.256 0.000 0.859 49 P CB 0.040 31.855 31.700 0.192 0.000 0.786 50 G N -0.451 108.412 108.800 0.105 0.000 2.819 50 G HA2 -0.243 3.753 3.960 0.060 0.000 0.682 50 G HA3 -0.243 3.753 3.960 0.060 0.000 0.682 50 G C -0.747 174.183 174.900 0.049 0.000 1.481 50 G CA -0.727 44.415 45.100 0.069 0.000 0.904 50 G HN 0.236 nan 8.290 nan 0.000 0.563 51 R N 0.112 120.629 120.500 0.028 0.000 2.474 51 R HA 0.214 4.590 4.340 0.060 0.000 0.275 51 R C 1.430 177.732 176.300 0.004 0.000 0.945 51 R CA 0.766 56.874 56.100 0.013 0.000 1.115 51 R CB -0.102 30.201 30.300 0.005 0.000 0.874 51 R HN 1.476 nan 8.270 nan 0.000 0.421 57 S N 0.664 116.319 115.700 -0.075 0.000 2.475 57 S HA 0.654 5.160 4.470 0.060 0.000 0.298 57 S C -0.360 174.158 174.600 -0.137 0.000 1.119 57 S CA -0.201 57.950 58.200 -0.081 0.000 1.085 57 S CB 1.275 64.438 63.200 -0.061 0.000 1.028 57 S HN 0.532 nan 8.310 nan 0.000 0.489 58 S N 2.011 117.609 115.700 -0.170 0.000 2.687 58 S HA 0.799 5.305 4.470 0.060 0.000 0.283 58 S C -0.465 173.846 174.600 -0.482 0.000 1.170 58 S CA -0.322 57.674 58.200 -0.341 0.000 1.008 58 S CB 0.955 63.919 63.200 -0.393 0.000 1.026 58 S HN 1.183 nan 8.310 nan 0.000 0.541 59 V N 1.293 120.776 119.914 -0.718 0.000 3.130 59 V HA 0.799 4.955 4.120 0.060 0.000 0.310 59 V C -2.217 173.213 176.094 -1.108 0.000 1.158 59 V CA -0.786 61.067 62.300 -0.746 0.000 1.029 59 V CB 1.434 32.946 31.823 -0.518 0.000 1.057 59 V HN 0.868 nan 8.190 nan 0.000 0.436 60 Y N 1.228 121.214 120.300 -0.523 0.000 2.512 60 Y HA 0.807 5.394 4.550 0.062 0.000 0.348 60 Y C -0.822 174.530 175.900 -0.913 0.000 0.990 60 Y CA -0.928 56.846 58.100 -0.545 0.000 1.033 60 Y CB 2.306 40.666 38.460 -0.167 0.000 1.259 60 Y HN 0.650 nan 8.280 nan 0.000 0.461 61 F N 1.663 121.411 119.950 -0.337 0.000 2.449 61 F HA 0.621 5.183 4.527 0.059 0.000 0.342 61 F C -0.521 175.237 175.800 -0.069 0.000 1.127 61 F CA -1.127 56.559 58.000 -0.523 0.000 0.975 61 F CB 1.348 39.615 39.000 -1.221 0.000 1.146 61 F HN 0.067 nan 8.300 nan 0.000 0.444 62 V N 3.696 123.815 119.914 0.341 0.000 2.472 62 V HA 0.443 4.599 4.120 0.060 0.000 0.290 62 V C -0.325 176.141 176.094 0.620 0.000 1.037 62 V CA -0.602 61.921 62.300 0.371 0.000 0.908 62 V CB 1.589 33.569 31.823 0.262 0.000 0.985 62 V HN 0.742 nan 8.190 nan 0.000 0.454 63 Q N 2.738 122.786 119.800 0.414 0.000 2.413 63 Q HA 0.677 5.053 4.340 0.060 0.000 0.276 63 Q C -1.690 174.647 176.000 0.562 0.000 1.099 63 Q CA -0.718 55.282 55.803 0.330 0.000 0.814 63 Q CB 3.144 31.730 28.738 -0.254 0.000 1.379 63 Q HN 0.826 nan 8.270 nan 0.000 0.436 64 Y N -1.326 119.319 120.300 0.576 0.000 2.644 64 Y HA 0.776 5.361 4.550 0.059 0.000 0.338 64 Y C -1.214 174.896 175.900 0.350 0.000 1.119 64 Y CA -1.143 57.310 58.100 0.589 0.000 1.060 64 Y CB 1.523 40.244 38.460 0.434 0.000 1.294 64 Y HN 0.593 nan 8.280 nan 0.000 0.472 65 K N 0.730 121.309 120.400 0.299 0.000 2.642 65 K HA 0.538 4.894 4.320 0.060 0.000 0.290 65 K C -2.221 174.500 176.600 0.201 0.000 1.006 65 K CA -0.825 55.432 56.287 -0.050 0.000 0.869 65 K CB 1.772 33.802 32.500 -0.784 0.000 1.499 65 K HN 0.813 nan 8.250 nan 0.000 0.403 66 I N 2.581 123.193 120.570 0.070 0.000 2.365 66 I HA 0.143 4.349 4.170 0.060 0.000 0.291 66 I C -0.148 175.985 176.117 0.026 0.000 1.004 66 I CA -0.976 60.307 61.300 -0.029 0.000 1.311 66 I CB 0.581 38.499 38.000 -0.137 0.000 1.401 66 I HN 0.558 nan 8.210 nan 0.000 0.491 67 Y N 6.065 126.363 120.300 -0.002 0.000 3.032 67 Y HA 0.035 4.626 4.550 0.068 0.000 0.344 67 Y C 1.190 177.074 175.900 -0.027 0.000 1.273 67 Y CA 1.132 59.302 58.100 0.116 0.000 1.588 67 Y CB 0.015 38.531 38.460 0.092 0.000 1.209 67 Y HN 0.826 nan 8.280 nan 0.000 0.597 68 G N 3.775 112.328 108.800 -0.412 0.000 2.232 68 G HA2 -0.238 3.758 3.960 0.060 0.000 0.226 68 G HA3 -0.238 3.758 3.960 0.060 0.000 0.226 68 G C 0.134 174.869 174.900 -0.273 0.000 0.996 68 G CA 0.107 44.913 45.100 -0.489 0.000 0.626 68 G HN 0.684 nan 8.290 nan 0.000 0.509 69 Q N 0.299 119.961 119.800 -0.230 0.000 2.314 69 Q HA 0.459 4.835 4.340 0.060 0.000 0.258 69 Q C 1.727 177.583 176.000 -0.240 0.000 0.954 69 Q CA 0.084 55.760 55.803 -0.213 0.000 0.890 69 Q CB 0.605 29.215 28.738 -0.212 0.000 1.210 69 Q HN 0.688 nan 8.270 nan 0.000 0.410 70 R N 0.832 121.228 120.500 -0.174 0.000 2.100 70 R HA 0.036 4.412 4.340 0.060 0.000 0.220 70 R C 0.250 176.469 176.300 -0.135 0.000 1.091 70 R CA 0.454 56.474 56.100 -0.134 0.000 0.986 70 R CB 0.155 30.406 30.300 -0.082 0.000 0.888 70 R HN 0.427 nan 8.270 nan 0.000 0.444 71 Q N 0.477 120.189 119.800 -0.145 0.000 2.227 71 Q HA 0.177 4.553 4.340 0.060 0.000 0.245 71 Q C -1.228 174.648 176.000 -0.206 0.000 0.926 71 Q CA -0.321 55.424 55.803 -0.095 0.000 0.895 71 Q CB 1.135 29.838 28.738 -0.059 0.000 1.230 71 Q HN 0.149 nan 8.270 nan 0.000 0.450 72 W N 1.244 122.450 121.300 -0.157 0.000 2.433 72 W HA 0.303 4.997 4.660 0.056 0.000 0.315 72 W C 0.140 176.495 176.519 -0.273 0.000 1.087 72 W CA -0.522 56.691 57.345 -0.220 0.000 1.205 72 W CB 1.005 30.289 29.460 -0.294 0.000 1.288 72 W HN 0.121 nan 8.180 nan 0.000 0.504 73 K N 3.073 123.323 120.400 -0.249 0.000 2.276 73 K HA 0.188 4.544 4.320 0.060 0.000 0.283 73 K C -0.291 176.099 176.600 -0.351 0.000 1.044 73 K CA -0.505 55.493 56.287 -0.481 0.000 0.944 73 K CB 0.137 31.984 32.500 -1.089 0.000 1.012 73 K HN 0.276 nan 8.250 nan 0.000 0.472 74 N N 1.885 120.489 118.700 -0.160 0.000 2.497 74 N HA 0.039 4.815 4.740 0.060 0.000 0.271 74 N C -0.436 175.197 175.510 0.204 0.000 1.142 74 N CA -0.399 52.625 53.050 -0.043 0.000 0.965 74 N CB 0.713 38.792 38.487 -0.680 0.000 1.077 74 N HN 0.163 nan 8.380 nan 0.000 0.462 75 K N 1.897 122.622 120.400 0.541 0.000 2.219 75 K HA 0.097 4.453 4.320 0.060 0.000 0.280 75 K C 0.413 177.277 176.600 0.441 0.000 1.104 75 K CA 0.161 56.780 56.287 0.553 0.000 0.925 75 K CB -0.078 32.756 32.500 0.557 0.000 1.261 75 K HN 0.454 nan 8.250 nan 0.000 0.445 76 E N 1.740 122.091 120.200 0.251 0.000 2.204 76 E HA -0.201 4.185 4.350 0.060 0.000 0.194 76 E C 0.761 177.511 176.600 0.251 0.000 0.989 76 E CA 1.272 57.783 56.400 0.185 0.000 0.824 76 E CB 0.117 29.850 29.700 0.055 0.000 0.756 76 E HN 0.773 nan 8.360 nan 0.000 0.477 77 D N -0.054 120.481 120.400 0.224 0.000 2.178 77 D HA -0.107 4.569 4.640 0.060 0.000 0.202 77 D C 0.130 176.567 176.300 0.228 0.000 0.974 77 D CA 0.697 54.811 54.000 0.190 0.000 0.841 77 D CB 0.150 41.037 40.800 0.145 0.000 0.953 77 D HN 0.115 nan 8.370 nan 0.000 0.478 78 c N 1.126 119.909 118.600 0.305 0.000 2.717 78 c HA 0.406 5.012 4.570 0.060 0.000 0.306 78 c C -0.788 173.542 174.090 0.401 0.000 1.225 78 c CA -1.194 55.326 56.329 0.318 0.000 1.658 78 c CB -1.371 41.348 42.510 0.349 0.000 1.714 78 c HN 0.334 nan 8.230 nan 0.000 0.463 79 W N 1.772 123.136 121.300 0.108 0.000 2.538 79 W HA 0.473 5.168 4.660 0.059 0.000 0.291 79 W C 0.582 177.039 176.519 -0.103 0.000 1.020 79 W CA -0.111 57.306 57.345 0.120 0.000 1.375 79 W CB 1.212 30.838 29.460 0.277 0.000 1.247 79 W HN 0.862 nan 8.180 nan 0.000 0.377 80 G N 2.469 110.702 108.800 -0.944 0.000 2.130 80 G HA2 -0.259 3.737 3.960 0.060 0.000 0.216 80 G HA3 -0.259 3.737 3.960 0.060 0.000 0.216 80 G C 0.018 174.705 174.900 -0.355 0.000 0.999 80 G CA 0.269 44.871 45.100 -0.830 0.000 0.686 80 G HN 0.582 nan 8.290 nan 0.000 0.515 81 T N -0.197 114.221 114.554 -0.227 0.000 2.910 81 T HA 0.459 4.845 4.350 0.060 0.000 0.293 81 T C 1.413 176.152 174.700 0.065 0.000 1.015 81 T CA 0.292 62.398 62.100 0.010 0.000 1.094 81 T CB 0.748 69.711 68.868 0.157 0.000 0.968 81 T HN 0.268 nan 8.240 nan 0.000 0.521 82 Q N 1.990 121.835 119.800 0.075 0.000 2.320 82 Q HA 0.138 4.514 4.340 0.060 0.000 0.201 82 Q C 0.170 176.294 176.000 0.207 0.000 0.910 82 Q CA 0.226 56.102 55.803 0.123 0.000 0.946 82 Q CB 0.502 29.259 28.738 0.031 0.000 1.062 82 Q HN 0.704 nan 8.270 nan 0.000 0.503 83 E N 0.625 120.930 120.200 0.175 0.000 2.349 83 E HA 0.176 4.562 4.350 0.060 0.000 0.262 83 E C 0.328 176.782 176.600 -0.243 0.000 1.088 83 E CA -0.199 56.196 56.400 -0.009 0.000 0.899 83 E CB 1.085 30.765 29.700 -0.034 0.000 1.044 83 E HN 0.127 nan 8.360 nan 0.000 0.420 84 L N 1.434 122.274 121.223 -0.638 0.000 2.741 84 L HA 0.143 4.519 4.340 0.060 0.000 0.237 84 L C 0.053 175.749 176.870 -1.958 0.000 1.178 84 L CA -0.035 53.959 54.840 -1.410 0.000 0.973 84 L CB -0.291 41.274 42.059 -0.824 0.000 1.255 84 L HN 0.432 nan 8.230 nan 0.000 0.498 85 S N -1.644 113.202 115.700 -1.423 0.000 2.596 85 S HA 0.542 5.048 4.470 0.060 0.000 0.270 85 S C -1.125 173.308 174.600 -0.279 0.000 1.155 85 S CA -0.919 56.734 58.200 -0.910 0.000 0.827 85 S CB 2.522 65.451 63.200 -0.452 0.000 1.130 85 S HN 0.050 nan 8.310 nan 0.000 0.467 86 c N 1.697 120.322 118.600 0.042 0.000 2.705 86 c HA 0.615 5.221 4.570 0.060 0.000 0.369 86 c C -1.141 173.027 174.090 0.131 0.000 1.069 86 c CA -0.380 56.071 56.329 0.202 0.000 1.260 86 c CB 0.023 42.783 42.510 0.418 0.000 1.764 86 c HN 1.063 nan 8.230 nan 0.000 0.469 87 D N 4.070 124.527 120.400 0.095 0.000 2.346 87 D HA 0.214 4.890 4.640 0.060 0.000 0.260 87 D C 0.598 176.943 176.300 0.075 0.000 1.252 87 D CA 0.244 54.295 54.000 0.084 0.000 0.895 87 D CB 0.552 41.392 40.800 0.068 0.000 1.097 87 D HN 0.678 nan 8.370 nan 0.000 0.489 88 L N 3.535 124.810 121.223 0.086 0.000 2.818 88 L HA 0.076 4.452 4.340 0.060 0.000 0.243 88 L C 1.740 178.579 176.870 -0.052 0.000 1.185 88 L CA -0.097 54.747 54.840 0.005 0.000 0.988 88 L CB 0.026 42.166 42.059 0.135 0.000 1.292 88 L HN 0.433 nan 8.230 nan 0.000 0.519 89 T N -0.312 114.242 114.554 0.001 0.000 2.684 89 T HA -0.225 4.161 4.350 0.060 0.000 0.267 89 T C 2.105 176.772 174.700 -0.055 0.000 1.036 89 T CA 2.122 64.213 62.100 -0.015 0.000 1.148 89 T CB -0.082 68.783 68.868 -0.006 0.000 0.863 89 T HN 0.550 nan 8.240 nan 0.000 0.436 90 S N 1.414 117.079 115.700 -0.057 0.000 2.419 90 S HA -0.117 4.389 4.470 0.060 0.000 0.233 90 S C 1.790 176.354 174.600 -0.061 0.000 1.016 90 S CA 1.245 59.420 58.200 -0.043 0.000 0.974 90 S CB -0.325 62.856 63.200 -0.031 0.000 0.786 90 S HN 0.483 nan 8.310 nan 0.000 0.492 91 E N 1.170 121.270 120.200 -0.167 0.000 2.371 91 E HA 0.051 4.437 4.350 0.060 0.000 0.194 91 E C 1.057 177.502 176.600 -0.258 0.000 1.012 91 E CA 1.169 57.414 56.400 -0.258 0.000 0.860 91 E CB 0.185 29.418 29.700 -0.780 0.000 0.811 91 E HN 0.828 nan 8.360 nan 0.000 0.502 92 T N -3.061 111.256 114.554 -0.396 0.000 3.374 92 T HA 0.335 4.721 4.350 0.060 0.000 0.267 92 T C 0.691 175.248 174.700 -0.238 0.000 0.996 92 T CA -0.488 61.053 62.100 -0.932 0.000 0.977 92 T CB 0.537 68.864 68.868 -0.902 0.000 1.149 92 T HN -0.219 nan 8.240 nan 0.000 0.517 93 S N 1.375 117.101 115.700 0.043 0.000 2.540 93 S HA 0.136 4.642 4.470 0.060 0.000 0.218 93 S C 0.246 175.001 174.600 0.257 0.000 0.977 93 S CA -0.371 57.929 58.200 0.168 0.000 0.918 93 S CB 0.069 63.345 63.200 0.126 0.000 0.806 93 S HN 0.586 nan 8.310 nan 0.000 0.496 94 D N 2.496 123.093 120.400 0.329 0.000 2.393 94 D HA 0.141 4.817 4.640 0.060 0.000 0.232 94 D C 1.338 177.833 176.300 0.325 0.000 1.192 94 D CA -0.048 54.115 54.000 0.273 0.000 0.882 94 D CB 0.790 41.719 40.800 0.214 0.000 1.038 94 D HN 0.398 nan 8.370 nan 0.000 0.499 95 I N -0.675 120.041 120.570 0.244 0.000 2.676 95 I HA -0.166 4.040 4.170 0.060 0.000 0.259 95 I C 1.302 177.589 176.117 0.285 0.000 1.194 95 I CA 0.802 62.306 61.300 0.339 0.000 1.473 95 I CB -0.107 38.111 38.000 0.363 0.000 1.096 95 I HN 0.058 nan 8.210 nan 0.000 0.443 96 Q N 1.205 121.053 119.800 0.080 0.000 2.360 96 Q HA 0.185 4.561 4.340 0.060 0.000 0.202 96 Q C -0.079 175.869 176.000 -0.087 0.000 0.915 96 Q CA -0.037 55.724 55.803 -0.070 0.000 0.943 96 Q CB 0.299 28.850 28.738 -0.312 0.000 1.064 96 Q HN 0.485 nan 8.270 nan 0.000 0.511 97 E N 2.105 122.272 120.200 -0.056 0.000 2.313 97 E HA 0.168 4.554 4.350 0.060 0.000 0.276 97 E C -2.420 173.976 176.600 -0.340 0.000 1.031 97 E CA -2.312 53.923 56.400 -0.274 0.000 0.857 97 E CB 0.848 30.232 29.700 -0.528 0.000 1.040 97 E HN -0.014 nan 8.360 nan 0.000 0.408 98 P HA 0.174 nan 4.420 nan 0.000 0.282 98 P C -1.103 176.019 177.300 -0.296 0.000 1.274 98 P CA 0.157 63.131 63.100 -0.210 0.000 0.770 98 P CB 0.109 31.780 31.700 -0.047 0.000 0.867 99 Y N 2.062 122.331 120.300 -0.050 0.000 2.524 99 Y HA 0.541 5.125 4.550 0.057 0.000 0.344 99 Y C -0.106 175.795 175.900 0.002 0.000 1.012 99 Y CA -0.340 57.811 58.100 0.086 0.000 1.068 99 Y CB 1.768 40.340 38.460 0.187 0.000 1.249 99 Y HN 0.311 nan 8.280 nan 0.000 0.468 100 Y N -0.077 120.543 120.300 0.534 0.000 2.485 100 Y HA 0.713 5.298 4.550 0.058 0.000 0.345 100 Y C 0.363 176.735 175.900 0.787 0.000 0.998 100 Y CA -1.126 57.334 58.100 0.600 0.000 1.059 100 Y CB 2.443 41.160 38.460 0.428 0.000 1.234 100 Y HN 0.683 nan 8.280 nan 0.000 0.461 101 G N 1.947 111.285 108.800 0.897 0.000 2.524 101 G HA2 0.765 4.761 3.960 0.060 0.000 0.310 101 G HA3 0.765 4.761 3.960 0.060 0.000 0.310 101 G C -1.632 173.493 174.900 0.375 0.000 1.279 101 G CA -1.097 44.365 45.100 0.604 0.000 0.974 101 G HN 0.682 nan 8.290 nan 0.000 0.484 102 R N -0.421 120.183 120.500 0.174 0.000 2.740 102 R HA 0.783 5.159 4.340 0.060 0.000 0.273 102 R C -1.736 174.639 176.300 0.126 0.000 0.998 102 R CA -0.894 55.211 56.100 0.007 0.000 0.900 102 R CB 2.101 32.190 30.300 -0.352 0.000 1.223 102 R HN 0.359 nan 8.270 nan 0.000 0.466 103 V N 1.228 121.196 119.914 0.090 0.000 2.656 103 V HA 0.594 4.750 4.120 0.060 0.000 0.307 103 V C -0.393 175.603 176.094 -0.162 0.000 1.051 103 V CA -1.110 61.108 62.300 -0.137 0.000 0.893 103 V CB 1.603 32.840 31.823 -0.976 0.000 0.999 103 V HN 0.899 nan 8.190 nan 0.000 0.426 104 R N 2.930 123.081 120.500 -0.583 0.000 2.664 104 R HA 0.932 5.308 4.340 0.060 0.000 0.286 104 R C -0.358 175.758 176.300 -0.306 0.000 0.967 104 R CA -0.509 55.170 56.100 -0.703 0.000 0.933 104 R CB 1.964 31.384 30.300 -1.467 0.000 1.146 104 R HN 0.784 nan 8.270 nan 0.000 0.468 105 A N 1.574 124.267 122.820 -0.211 0.000 2.279 105 A HA 0.791 5.147 4.320 0.060 0.000 0.303 105 A C -0.646 176.743 177.584 -0.325 0.000 1.108 105 A CA -0.463 51.403 52.037 -0.284 0.000 0.830 105 A CB 1.182 20.055 19.000 -0.212 0.000 1.106 105 A HN 0.939 nan 8.150 nan 0.000 0.493 106 A N 0.345 122.905 122.820 -0.433 0.000 2.427 106 A HA 0.695 5.051 4.320 0.060 0.000 0.298 106 A C -0.484 176.833 177.584 -0.444 0.000 1.036 106 A CA -0.187 51.505 52.037 -0.575 0.000 0.701 106 A CB 1.401 19.803 19.000 -0.996 0.000 1.250 106 A HN 1.305 nan 8.150 nan 0.000 0.412 107 S N 1.283 116.770 115.700 -0.356 0.000 2.532 107 S HA 0.586 5.092 4.470 0.060 0.000 0.299 107 S C 0.350 174.827 174.600 -0.206 0.000 1.105 107 S CA 0.528 58.578 58.200 -0.251 0.000 1.018 107 S CB 1.058 64.144 63.200 -0.190 0.000 1.021 107 S HN 2.490 nan 8.310 nan 0.000 0.483 108 A N 2.843 125.565 122.820 -0.162 0.000 2.560 108 A HA 0.016 4.372 4.320 0.060 0.000 0.299 108 A C 1.606 179.125 177.584 -0.109 0.000 1.484 108 A CA 1.414 53.384 52.037 -0.111 0.000 0.749 108 A CB -2.124 16.826 19.000 -0.083 0.000 1.072 108 A HN 2.579 nan 8.150 nan 0.000 0.426 109 G N -1.859 106.853 108.800 -0.146 0.000 2.284 109 G HA2 -0.047 3.949 3.960 0.060 0.000 0.247 109 G HA3 -0.047 3.949 3.960 0.060 0.000 0.247 109 G C 0.726 175.585 174.900 -0.068 0.000 1.012 109 G CA 1.120 46.171 45.100 -0.082 0.000 0.618 109 G HN 2.597 nan 8.290 nan 0.000 0.521 110 S N 0.155 115.774 115.700 -0.135 0.000 2.499 110 S HA 0.726 5.232 4.470 0.060 0.000 0.279 110 S C -0.546 173.927 174.600 -0.211 0.000 1.219 110 S CA -0.709 57.442 58.200 -0.081 0.000 1.062 110 S CB 1.543 64.701 63.200 -0.071 0.000 0.978 110 S HN 0.394 nan 8.310 nan 0.000 0.489 111 Y N 1.870 122.069 120.300 -0.169 0.000 2.341 111 Y HA 0.464 5.049 4.550 0.059 0.000 0.337 111 Y C 1.177 176.934 175.900 -0.238 0.000 1.014 111 Y CA -0.545 57.410 58.100 -0.243 0.000 1.111 111 Y CB 1.680 39.939 38.460 -0.335 0.000 1.194 111 Y HN 0.974 nan 8.280 nan 0.000 0.462 112 S N 1.901 117.515 115.700 -0.142 0.000 2.596 112 S HA 0.181 4.687 4.470 0.060 0.000 0.260 112 S C 0.063 174.540 174.600 -0.206 0.000 1.336 112 S CA -0.971 57.140 58.200 -0.148 0.000 0.993 112 S CB 0.638 63.751 63.200 -0.147 0.000 0.923 112 S HN 0.566 nan 8.310 nan 0.000 0.567 113 E N -0.116 119.995 120.200 -0.149 0.000 2.371 113 E HA 0.172 4.558 4.350 0.060 0.000 0.257 113 E C -0.804 175.686 176.600 -0.183 0.000 1.134 113 E CA -0.300 56.016 56.400 -0.140 0.000 0.919 113 E CB 0.273 29.950 29.700 -0.038 0.000 1.025 113 E HN 0.740 nan 8.360 nan 0.000 0.438 114 W N 0.794 122.020 121.300 -0.123 0.000 2.303 114 W HA 0.071 4.765 4.660 0.057 0.000 0.318 114 W C 0.494 176.926 176.519 -0.145 0.000 1.362 114 W CA 0.082 57.317 57.345 -0.182 0.000 1.234 114 W CB 0.672 29.953 29.460 -0.297 0.000 1.248 114 W HN 0.076 nan 8.180 nan 0.000 0.546 115 S N 5.299 121.066 115.700 0.113 0.000 2.410 115 S HA 0.382 4.888 4.470 0.060 0.000 0.304 115 S C -0.188 174.461 174.600 0.082 0.000 1.095 115 S CA -0.713 57.527 58.200 0.067 0.000 1.089 115 S CB 0.213 63.422 63.200 0.015 0.000 0.968 115 S HN 0.452 nan 8.310 nan 0.000 0.480 116 M N 3.708 123.372 119.600 0.107 0.000 2.409 116 M HA 0.369 4.885 4.480 0.060 0.000 0.329 116 M C 0.508 176.944 176.300 0.227 0.000 1.180 116 M CA -0.531 54.870 55.300 0.169 0.000 1.053 116 M CB 1.254 33.971 32.600 0.195 0.000 1.586 116 M HN 0.662 nan 8.290 nan 0.000 0.461 117 T N 1.312 116.056 114.554 0.316 0.000 2.849 117 T HA 0.537 4.923 4.350 0.060 0.000 0.284 117 T C -2.556 172.403 174.700 0.432 0.000 1.004 117 T CA -1.438 60.851 62.100 0.315 0.000 1.021 117 T CB 0.263 69.326 68.868 0.326 0.000 1.013 117 T HN 0.393 nan 8.240 nan 0.000 0.527 118 P HA 0.132 nan 4.420 nan 0.000 0.271 118 P C -0.054 177.385 177.300 0.231 0.000 1.233 118 P CA -0.516 62.773 63.100 0.315 0.000 0.795 118 P CB 0.339 32.191 31.700 0.253 0.000 0.936 119 R N 0.969 121.462 120.500 -0.011 0.000 2.522 119 R HA 0.157 4.533 4.340 0.060 0.000 0.284 119 R C -0.874 175.391 176.300 -0.059 0.000 1.032 119 R CA 0.101 55.889 56.100 -0.519 0.000 1.049 119 R CB -0.360 29.636 30.300 -0.507 0.000 0.956 119 R HN 0.366 nan 8.270 nan 0.000 0.422 120 F N 3.579 123.413 119.950 -0.193 0.000 2.427 120 F HA 0.326 4.884 4.527 0.052 0.000 0.348 120 F C -1.019 174.789 175.800 0.014 0.000 1.125 120 F CA -0.410 57.565 58.000 -0.042 0.000 0.989 120 F CB 1.832 40.725 39.000 -0.178 0.000 1.165 120 F HN 0.382 nan 8.300 nan 0.000 0.442 121 T N 8.659 122.915 114.554 -0.497 0.000 2.893 121 T HA 0.234 4.620 4.350 0.060 0.000 0.324 121 T C -2.028 172.355 174.700 -0.527 0.000 1.082 121 T CA -1.246 60.660 62.100 -0.323 0.000 0.983 121 T CB 1.309 70.164 68.868 -0.021 0.000 1.005 121 T HN 0.328 nan 8.240 nan 0.000 0.475 122 P HA -0.180 nan 4.420 nan 0.000 0.217 122 P C 1.295 178.557 177.300 -0.063 0.000 1.158 122 P CA 1.012 63.844 63.100 -0.446 0.000 0.887 122 P CB 0.099 31.882 31.700 0.140 0.000 0.792 123 W N -0.652 120.722 121.300 0.124 0.000 2.305 123 W HA -0.202 4.491 4.660 0.056 0.000 0.308 123 W C 2.423 179.007 176.519 0.109 0.000 1.226 123 W CA 1.692 59.200 57.345 0.271 0.000 1.253 123 W CB -0.896 28.663 29.460 0.166 0.000 1.146 123 W HN 0.082 nan 8.180 nan 0.000 0.507 124 W N 0.669 122.033 121.300 0.107 0.000 2.481 124 W HA -0.035 4.641 4.660 0.025 0.000 0.293 124 W C 1.483 177.888 176.519 -0.189 0.000 1.201 124 W CA 1.503 58.820 57.345 -0.047 0.000 1.328 124 W CB -0.460 29.061 29.460 0.101 0.000 1.112 124 W HN -0.086 nan 8.180 nan 0.000 0.546 125 E N 0.091 120.118 120.200 -0.288 0.000 2.250 125 E HA -0.042 4.344 4.350 0.060 0.000 0.192 125 E C 0.828 177.239 176.600 -0.316 0.000 0.986 125 E CA 0.404 56.611 56.400 -0.322 0.000 0.849 125 E CB 0.070 29.749 29.700 -0.034 0.000 0.797 125 E HN -0.190 nan 8.360 nan 0.000 0.482 126 T N 1.071 115.368 114.554 -0.429 0.000 2.930 126 T HA 0.080 4.466 4.350 0.060 0.000 0.306 126 T C -0.403 174.017 174.700 -0.467 0.000 1.045 126 T CA -0.087 61.728 62.100 -0.474 0.000 1.134 126 T CB 0.403 68.698 68.868 -0.954 0.000 0.961 126 T HN -0.108 nan 8.240 nan 0.000 0.545 127 K N 4.508 124.722 120.400 -0.310 0.000 2.185 127 K HA 0.433 4.789 4.320 0.060 0.000 0.269 127 K C -0.407 176.068 176.600 -0.209 0.000 0.987 127 K CA -0.872 55.269 56.287 -0.243 0.000 0.865 127 K CB 1.277 33.685 32.500 -0.154 0.000 1.090 127 K HN 0.454 nan 8.250 nan 0.000 0.450 128 I N 3.147 123.611 120.570 -0.178 0.000 2.315 128 I HA 0.115 4.321 4.170 0.060 0.000 0.291 128 I C 0.362 176.451 176.117 -0.047 0.000 1.006 128 I CA -0.504 60.735 61.300 -0.101 0.000 1.265 128 I CB 0.832 38.781 38.000 -0.085 0.000 1.387 128 I HN 0.500 nan 8.210 nan 0.000 0.475 129 D N 8.046 128.437 120.400 -0.016 0.000 2.361 129 D HA 0.190 4.866 4.640 0.060 0.000 0.239 129 D C -2.137 174.186 176.300 0.038 0.000 1.200 129 D CA -1.030 52.974 54.000 0.006 0.000 0.915 129 D CB 0.235 41.044 40.800 0.015 0.000 1.170 129 D HN 0.228 nan 8.370 nan 0.000 0.444 130 P HA 0.074 nan 4.420 nan 0.000 0.269 130 P C -2.390 174.984 177.300 0.123 0.000 1.211 130 P CA -0.589 62.562 63.100 0.086 0.000 0.781 130 P CB -0.253 31.490 31.700 0.071 0.000 0.877 131 P HA 0.021 nan 4.420 nan 0.000 0.274 131 P C -0.553 176.837 177.300 0.150 0.000 1.237 131 P CA 0.049 63.283 63.100 0.223 0.000 0.793 131 P CB 0.684 32.585 31.700 0.335 0.000 0.977 132 V N 3.926 123.931 119.914 0.151 0.000 2.546 132 V HA 0.303 4.459 4.120 0.060 0.000 0.284 132 V C 0.114 176.260 176.094 0.087 0.000 1.050 132 V CA -0.525 61.850 62.300 0.126 0.000 0.981 132 V CB 0.413 32.325 31.823 0.149 0.000 0.990 132 V HN 0.540 nan 8.190 nan 0.000 0.474 133 M N 6.885 126.517 119.600 0.054 0.000 2.243 133 M HA 0.541 5.057 4.480 0.060 0.000 0.324 133 M C -1.191 175.109 176.300 0.001 0.000 1.031 133 M CA -0.453 54.843 55.300 -0.007 0.000 0.949 133 M CB 1.066 33.672 32.600 0.010 0.000 1.615 133 M HN 0.644 nan 8.290 nan 0.000 0.430 134 N N 6.282 124.957 118.700 -0.042 0.000 2.372 134 N HA 0.608 5.384 4.740 0.060 0.000 0.291 134 N C -1.038 174.437 175.510 -0.058 0.000 1.024 134 N CA -0.385 52.654 53.050 -0.018 0.000 0.873 134 N CB 1.938 40.443 38.487 0.030 0.000 1.206 134 N HN 0.794 nan 8.380 nan 0.000 0.486 135 I N -1.654 118.894 120.570 -0.037 0.000 2.740 135 I HA 0.797 5.003 4.170 0.060 0.000 0.303 135 I C -0.063 176.032 176.117 -0.036 0.000 1.044 135 I CA -0.602 60.669 61.300 -0.048 0.000 1.064 135 I CB 2.345 40.324 38.000 -0.036 0.000 1.249 135 I HN 0.450 nan 8.210 nan 0.000 0.433 143 L N 2.605 123.783 121.223 -0.076 0.000 2.288 143 L HA 0.541 4.917 4.340 0.060 0.000 0.283 143 L C -0.901 175.891 176.870 -0.130 0.000 1.072 143 L CA -0.598 54.179 54.840 -0.106 0.000 0.862 143 L CB 0.986 42.992 42.059 -0.089 0.000 1.245 143 L HN 0.428 nan 8.230 nan 0.000 0.432 144 V N 6.181 125.991 119.914 -0.173 0.000 2.432 144 V HA 0.263 4.419 4.120 0.060 0.000 0.271 144 V C 0.414 176.341 176.094 -0.278 0.000 1.046 144 V CA -0.354 61.830 62.300 -0.194 0.000 0.945 144 V CB 1.509 33.219 31.823 -0.187 0.000 0.992 144 V HN 0.450 nan 8.190 nan 0.000 0.471 145 I N 6.814 127.217 120.570 -0.279 0.000 2.354 145 I HA 0.389 4.595 4.170 0.060 0.000 0.286 145 I C -0.169 175.606 176.117 -0.570 0.000 1.007 145 I CA -0.392 60.658 61.300 -0.417 0.000 1.167 145 I CB 1.408 39.202 38.000 -0.344 0.000 1.320 145 I HN 0.409 nan 8.210 nan 0.000 0.458 146 L N 6.400 127.235 121.223 -0.647 0.000 2.276 146 L HA 0.344 4.720 4.340 0.060 0.000 0.286 146 L C 0.069 176.507 176.870 -0.720 0.000 1.061 146 L CA -0.393 54.059 54.840 -0.646 0.000 0.807 146 L CB 0.468 42.024 42.059 -0.837 0.000 1.177 146 L HN 0.394 nan 8.230 nan 0.000 0.429 147 H N 3.088 122.091 119.070 -0.111 0.000 2.551 147 H HA 0.396 4.988 4.556 0.060 0.000 0.321 147 H C 0.067 175.489 175.328 0.157 0.000 1.028 147 H CA -0.751 55.299 56.048 0.003 0.000 1.215 147 H CB 1.494 31.259 29.762 0.006 0.000 1.414 147 H HN 0.754 nan 8.280 nan 0.000 0.480 148 A N 5.859 128.928 122.820 0.414 0.000 2.555 148 A HA 0.138 4.494 4.320 0.060 0.000 0.233 148 A C -1.889 175.841 177.584 0.243 0.000 1.060 148 A CA -0.750 51.524 52.037 0.396 0.000 0.759 148 A CB -0.392 18.824 19.000 0.360 0.000 0.995 148 A HN 0.438 nan 8.150 nan 0.000 0.506 149 P HA -0.039 nan 4.420 nan 0.000 0.270 149 P C -0.127 177.262 177.300 0.147 0.000 1.216 149 P CA -0.135 63.043 63.100 0.130 0.000 0.788 149 P CB 0.263 32.019 31.700 0.094 0.000 0.883 150 N N 0.966 119.748 118.700 0.138 0.000 2.440 150 N HA 0.099 4.875 4.740 0.060 0.000 0.265 150 N C -1.133 174.599 175.510 0.370 0.000 1.239 150 N CA 0.597 53.773 53.050 0.210 0.000 0.909 150 N CB -0.448 38.159 38.487 0.200 0.000 1.066 150 N HN 0.227 nan 8.380 nan 0.000 0.474 151 L N 5.700 127.123 121.223 0.332 0.000 2.385 151 L HA 0.421 4.797 4.340 0.060 0.000 0.273 151 L C -1.515 175.566 176.870 0.351 0.000 0.990 151 L CA -1.997 53.015 54.840 0.287 0.000 0.821 151 L CB 2.396 44.480 42.059 0.043 0.000 1.279 151 L HN 0.470 nan 8.230 nan 0.000 0.412 152 P HA -0.241 nan 4.420 nan 0.000 0.219 152 P C 0.948 178.477 177.300 0.382 0.000 1.144 152 P CA 1.217 64.472 63.100 0.259 0.000 0.806 152 P CB 0.027 31.753 31.700 0.043 0.000 0.771 153 Y N 0.467 120.888 120.300 0.202 0.000 2.475 153 Y HA 0.007 4.593 4.550 0.061 0.000 0.289 153 Y C 2.443 178.280 175.900 -0.105 0.000 1.121 153 Y CA 0.605 58.629 58.100 -0.127 0.000 1.257 153 Y CB -0.494 37.573 38.460 -0.655 0.000 1.026 153 Y HN -0.247 nan 8.280 nan 0.000 0.555 154 R N -0.600 119.853 120.500 -0.079 0.000 2.174 154 R HA -0.284 4.092 4.340 0.060 0.000 0.253 154 R C 1.020 177.006 176.300 -0.525 0.000 1.165 154 R CA 2.441 58.327 56.100 -0.358 0.000 0.984 154 R CB -0.636 29.382 30.300 -0.470 0.000 0.873 154 R HN 0.497 nan 8.270 nan 0.000 0.456 155 Y N -0.158 120.063 120.300 -0.132 0.000 2.510 155 Y HA 0.115 4.701 4.550 0.059 0.000 0.273 155 Y C 0.773 176.577 175.900 -0.161 0.000 1.119 155 Y CA -0.101 57.936 58.100 -0.106 0.000 1.286 155 Y CB 0.036 38.476 38.460 -0.034 0.000 1.061 155 Y HN 0.145 nan 8.280 nan 0.000 0.542 156 Q N 2.569 122.268 119.800 -0.167 0.000 2.262 156 Q HA -0.108 4.268 4.340 0.060 0.000 0.298 156 Q C 1.605 177.502 176.000 -0.171 0.000 1.083 156 Q CA 0.185 55.882 55.803 -0.177 0.000 0.962 156 Q CB 0.699 29.250 28.738 -0.312 0.000 1.104 156 Q HN 0.333 nan 8.270 nan 0.000 0.376 157 K N 3.490 123.851 120.400 -0.065 0.000 2.015 157 K HA -0.209 4.147 4.320 0.060 0.000 0.216 157 K C -0.403 176.154 176.600 -0.072 0.000 1.052 157 K CA 1.774 58.031 56.287 -0.050 0.000 0.937 157 K CB 0.212 32.705 32.500 -0.012 0.000 0.719 157 K HN 0.668 nan 8.250 nan 0.000 0.446 158 E N 0.412 120.579 120.200 -0.055 0.000 2.165 158 E HA 0.220 4.606 4.350 0.060 0.000 0.266 158 E C -1.434 175.147 176.600 -0.032 0.000 0.889 158 E CA -0.512 55.865 56.400 -0.038 0.000 0.756 158 E CB 1.927 31.625 29.700 -0.003 0.000 1.131 158 E HN 0.080 nan 8.360 nan 0.000 0.411 159 K N 2.618 122.992 120.400 -0.044 0.000 2.292 159 K HA 0.353 4.709 4.320 0.060 0.000 0.257 159 K C 0.053 176.705 176.600 0.086 0.000 0.940 159 K CA -0.733 55.571 56.287 0.029 0.000 0.811 159 K CB 1.401 33.833 32.500 -0.115 0.000 1.120 159 K HN 0.418 nan 8.250 nan 0.000 0.428 160 N N 1.080 119.865 118.700 0.142 0.000 2.373 160 N HA 0.011 4.787 4.740 0.060 0.000 0.181 160 N C 0.573 176.149 175.510 0.110 0.000 1.082 160 N CA 0.361 53.470 53.050 0.098 0.000 0.885 160 N CB 0.297 38.831 38.487 0.078 0.000 0.977 160 N HN 0.444 nan 8.380 nan 0.000 0.462 161 V N 0.318 120.340 119.914 0.180 0.000 3.049 161 V HA 0.508 4.664 4.120 0.060 0.000 0.309 161 V C 0.389 176.631 176.094 0.247 0.000 1.148 161 V CA -1.209 61.193 62.300 0.169 0.000 0.990 161 V CB 1.829 33.730 31.823 0.130 0.000 1.039 161 V HN 0.147 nan 8.190 nan 0.000 0.430 162 S N 2.333 118.151 115.700 0.196 0.000 2.596 162 S HA 0.444 4.950 4.470 0.060 0.000 0.260 162 S C 1.175 175.974 174.600 0.332 0.000 1.336 162 S CA 0.370 58.703 58.200 0.222 0.000 0.993 162 S CB 0.418 63.731 63.200 0.188 0.000 0.923 162 S HN 0.787 nan 8.310 nan 0.000 0.567 163 I N 1.345 122.124 120.570 0.349 0.000 2.142 163 I HA -0.198 4.008 4.170 0.060 0.000 0.240 163 I C 2.713 179.057 176.117 0.378 0.000 1.078 163 I CA 1.586 63.164 61.300 0.464 0.000 1.343 163 I CB -0.798 37.454 38.000 0.420 0.000 1.046 163 I HN 0.752 nan 8.210 nan 0.000 0.405 164 E N 1.309 121.682 120.200 0.288 0.000 2.085 164 E HA -0.271 4.115 4.350 0.060 0.000 0.194 164 E C 1.472 178.152 176.600 0.134 0.000 0.994 164 E CA 1.791 58.295 56.400 0.173 0.000 0.801 164 E CB -0.728 29.048 29.700 0.128 0.000 0.743 164 E HN 0.506 nan 8.360 nan 0.000 0.453 165 D N 0.286 120.768 120.400 0.136 0.000 2.084 165 D HA -0.134 4.542 4.640 0.060 0.000 0.196 165 D C 1.835 178.143 176.300 0.012 0.000 0.985 165 D CA 1.006 55.051 54.000 0.076 0.000 0.826 165 D CB -0.576 40.273 40.800 0.082 0.000 0.978 165 D HN 0.250 nan 8.370 nan 0.000 0.456 166 Y N -0.131 120.050 120.300 -0.198 0.000 2.114 166 Y HA -0.312 4.274 4.550 0.060 0.000 0.282 166 Y C 1.537 177.139 175.900 -0.496 0.000 1.165 166 Y CA 1.736 59.511 58.100 -0.541 0.000 1.148 166 Y CB -0.344 37.380 38.460 -1.226 0.000 0.972 166 Y HN 0.114 nan 8.280 nan 0.000 0.504 167 Y N 0.540 120.821 120.300 -0.031 0.000 2.466 167 Y HA 0.097 4.683 4.550 0.060 0.000 0.272 167 Y C 0.339 176.207 175.900 -0.053 0.000 1.169 167 Y CA 0.280 58.316 58.100 -0.106 0.000 1.285 167 Y CB -0.117 38.314 38.460 -0.048 0.000 1.078 167 Y HN 0.125 nan 8.280 nan 0.000 0.523 168 E N 0.774 121.014 120.200 0.067 0.000 2.228 168 E HA -0.229 4.157 4.350 0.060 0.000 0.213 168 E C -0.943 175.651 176.600 -0.010 0.000 1.282 168 E CA 0.095 56.516 56.400 0.035 0.000 0.707 168 E CB -1.752 27.992 29.700 0.073 0.000 1.150 168 E HN 0.462 nan 8.360 nan 0.000 0.362 169 L N 0.316 121.536 121.223 -0.005 0.000 2.352 169 L HA 0.672 5.048 4.340 0.060 0.000 0.269 169 L C 0.411 177.190 176.870 -0.153 0.000 1.034 169 L CA -0.957 53.824 54.840 -0.098 0.000 0.806 169 L CB 1.005 42.999 42.059 -0.108 0.000 1.244 169 L HN 0.056 nan 8.230 nan 0.000 0.447 170 L N 0.787 121.907 121.223 -0.171 0.000 2.354 170 L HA 0.500 4.876 4.340 0.060 0.000 0.264 170 L C -1.292 175.450 176.870 -0.213 0.000 1.008 170 L CA -0.729 54.030 54.840 -0.136 0.000 0.819 170 L CB 2.329 44.404 42.059 0.027 0.000 1.339 170 L HN 0.368 nan 8.230 nan 0.000 0.420 171 Y N 0.905 121.240 120.300 0.059 0.000 2.323 171 Y HA 0.503 5.089 4.550 0.061 0.000 0.331 171 Y C -0.007 175.866 175.900 -0.044 0.000 1.092 171 Y CA -0.581 57.576 58.100 0.095 0.000 1.150 171 Y CB 1.360 39.959 38.460 0.232 0.000 1.200 171 Y HN 0.318 nan 8.280 nan 0.000 0.472 172 R N 2.053 122.657 120.500 0.173 0.000 2.393 172 R HA 0.621 4.997 4.340 0.060 0.000 0.315 172 R C -1.539 174.750 176.300 -0.019 0.000 0.952 172 R CA -0.785 55.275 56.100 -0.067 0.000 0.842 172 R CB 1.727 32.010 30.300 -0.028 0.000 1.163 172 R HN 0.421 nan 8.270 nan 0.000 0.450 173 V N 4.349 124.195 119.914 -0.113 0.000 2.547 173 V HA 0.542 4.698 4.120 0.060 0.000 0.299 173 V C -0.595 175.282 176.094 -0.361 0.000 1.040 173 V CA -0.581 61.698 62.300 -0.034 0.000 0.913 173 V CB 1.249 33.133 31.823 0.101 0.000 0.992 173 V HN 0.521 nan 8.190 nan 0.000 0.449 174 F N 3.469 123.458 119.950 0.065 0.000 2.551 174 F HA 0.627 5.190 4.527 0.060 0.000 0.316 174 F C 0.038 175.855 175.800 0.028 0.000 1.089 174 F CA -0.830 57.193 58.000 0.038 0.000 0.915 174 F CB 1.917 40.930 39.000 0.022 0.000 1.186 174 F HN 0.221 nan 8.300 nan 0.000 0.456 175 I N 5.436 126.119 120.570 0.189 0.000 2.388 175 I HA 0.303 4.509 4.170 0.060 0.000 0.281 175 I C 0.534 176.722 176.117 0.118 0.000 1.046 175 I CA -0.613 60.761 61.300 0.122 0.000 1.187 175 I CB 0.308 38.349 38.000 0.069 0.000 1.351 175 I HN 0.620 nan 8.210 nan 0.000 0.472 184 Q N 2.548 122.448 119.800 0.166 0.000 2.274 184 Q HA 0.312 4.688 4.340 0.060 0.000 0.260 184 Q C -0.325 175.799 176.000 0.206 0.000 0.974 184 Q CA -0.840 55.071 55.803 0.180 0.000 0.876 184 Q CB 1.619 30.407 28.738 0.083 0.000 1.297 184 Q HN -0.216 nan 8.270 nan 0.000 0.446 185 K N 3.673 124.145 120.400 0.119 0.000 2.307 185 K HA 0.025 4.381 4.320 0.060 0.000 0.285 185 K C 0.082 176.551 176.600 -0.219 0.000 1.073 185 K CA 0.173 56.238 56.287 -0.371 0.000 0.996 185 K CB 0.420 32.724 32.500 -0.328 0.000 0.994 185 K HN 0.678 nan 8.250 nan 0.000 0.452 186 V N 6.090 125.887 119.914 -0.195 0.000 3.235 186 V HA 0.004 4.160 4.120 0.060 0.000 0.259 186 V C -0.489 175.613 176.094 0.013 0.000 1.133 186 V CA 0.677 62.943 62.300 -0.057 0.000 1.128 186 V CB -0.338 31.477 31.823 -0.013 0.000 0.757 186 V HN 0.694 nan 8.190 nan 0.000 0.469 187 Y N 0.128 120.291 120.300 -0.229 0.000 2.519 187 Y HA 0.600 5.186 4.550 0.061 0.000 0.336 187 Y C -0.949 174.850 175.900 -0.167 0.000 1.089 187 Y CA -1.361 56.648 58.100 -0.151 0.000 1.025 187 Y CB 1.520 39.920 38.460 -0.100 0.000 1.318 187 Y HN 0.153 nan 8.280 nan 0.000 0.452 188 E N 3.882 123.499 120.200 -0.973 0.000 2.313 188 E HA 0.640 5.026 4.350 0.060 0.000 0.280 188 E C -1.203 174.867 176.600 -0.883 0.000 0.898 188 E CA -0.450 55.450 56.400 -0.834 0.000 0.803 188 E CB 1.389 30.866 29.700 -0.373 0.000 1.286 188 E HN 1.081 nan 8.360 nan 0.000 0.401 189 G N 1.343 109.674 108.800 -0.781 0.000 2.506 189 G HA2 0.488 4.484 3.960 0.060 0.000 0.292 189 G HA3 0.488 4.484 3.960 0.060 0.000 0.292 189 G C -0.538 174.464 174.900 0.169 0.000 1.425 189 G CA -0.073 44.913 45.100 -0.190 0.000 0.788 189 G HN 0.429 nan 8.290 nan 0.000 0.490 190 A N -0.880 122.102 122.820 0.271 0.000 2.275 190 A HA 0.476 4.832 4.320 0.060 0.000 0.212 190 A C 0.802 178.735 177.584 0.581 0.000 1.201 190 A CA 1.036 53.273 52.037 0.334 0.000 0.843 190 A CB -0.357 18.759 19.000 0.194 0.000 0.873 190 A HN 0.796 nan 8.150 nan 0.000 0.492 191 H N -0.253 119.091 119.070 0.457 0.000 3.463 191 H HA 0.781 5.373 4.556 0.060 0.000 0.213 191 H C -0.549 174.848 175.328 0.115 0.000 1.629 191 H CA -0.652 55.560 56.048 0.273 0.000 1.681 191 H CB 0.602 30.478 29.762 0.189 0.000 1.239 191 H HN 0.138 nan 8.280 nan 0.000 0.948 192 R N -0.458 119.666 120.500 -0.626 0.000 2.621 192 R HA 0.689 5.065 4.340 0.060 0.000 0.284 192 R C -1.327 174.603 176.300 -0.618 0.000 0.998 192 R CA -0.504 55.211 56.100 -0.642 0.000 0.895 192 R CB 2.138 32.062 30.300 -0.627 0.000 1.195 192 R HN 0.670 nan 8.270 nan 0.000 0.450 193 A N 2.211 124.603 122.820 -0.714 0.000 2.301 193 A HA 0.410 4.766 4.320 0.060 0.000 0.312 193 A C 1.264 178.636 177.584 -0.354 0.000 1.182 193 A CA -0.579 51.038 52.037 -0.699 0.000 0.826 193 A CB 0.510 18.799 19.000 -1.184 0.000 1.134 193 A HN 0.715 nan 8.150 nan 0.000 0.501 194 V N 0.725 120.505 119.914 -0.222 0.000 2.220 194 V HA -0.157 3.999 4.120 0.060 0.000 0.250 194 V C 0.893 176.918 176.094 -0.115 0.000 1.056 194 V CA 2.229 64.454 62.300 -0.125 0.000 1.016 194 V CB -1.130 30.654 31.823 -0.065 0.000 0.639 194 V HN 0.915 nan 8.190 nan 0.000 0.446 207 V N 3.757 123.696 119.914 0.041 0.000 2.495 207 V HA 0.835 4.991 4.120 0.060 0.000 0.298 207 V C -0.136 176.005 176.094 0.078 0.000 1.031 207 V CA -0.474 61.864 62.300 0.062 0.000 0.871 207 V CB 1.666 33.513 31.823 0.039 0.000 0.988 207 V HN 0.725 nan 8.190 nan 0.000 0.432 208 V N 3.614 123.607 119.914 0.131 0.000 3.001 208 V HA 1.008 5.164 4.120 0.060 0.000 0.314 208 V C -0.256 175.981 176.094 0.238 0.000 1.099 208 V CA -0.120 62.267 62.300 0.144 0.000 0.989 208 V CB 2.242 34.128 31.823 0.105 0.000 1.040 208 V HN 1.188 nan 8.190 nan 0.000 0.434 209 A N 4.047 126.993 122.820 0.210 0.000 2.469 209 A HA 0.971 5.327 4.320 0.060 0.000 0.299 209 A C -0.801 176.943 177.584 0.267 0.000 1.098 209 A CA -0.355 51.842 52.037 0.266 0.000 0.737 209 A CB 1.844 20.952 19.000 0.180 0.000 1.312 209 A HN 1.084 nan 8.150 nan 0.000 0.414 210 E N 0.324 120.720 120.200 0.325 0.000 2.449 210 E HA 0.677 5.063 4.350 0.060 0.000 0.278 210 E C -1.766 174.987 176.600 0.255 0.000 0.992 210 E CA -0.763 55.789 56.400 0.255 0.000 0.807 210 E CB 1.420 31.259 29.700 0.233 0.000 1.350 210 E HN 0.459 nan 8.360 nan 0.000 0.462 211 I N 1.848 122.524 120.570 0.176 0.000 2.377 211 I HA 0.296 4.502 4.170 0.060 0.000 0.293 211 I C -1.149 175.049 176.117 0.134 0.000 0.987 211 I CA -0.944 60.417 61.300 0.101 0.000 1.185 211 I CB 1.221 39.232 38.000 0.017 0.000 1.341 211 I HN 0.466 nan 8.210 nan 0.000 0.455 212 Y N 5.517 125.796 120.300 -0.036 0.000 2.387 212 Y HA 0.380 4.965 4.550 0.059 0.000 0.336 212 Y C -0.451 175.407 175.900 -0.069 0.000 1.067 212 Y CA -0.891 57.188 58.100 -0.035 0.000 1.114 212 Y CB 1.328 39.780 38.460 -0.015 0.000 1.208 212 Y HN 0.465 nan 8.280 nan 0.000 0.458 213 Q N 8.265 127.630 119.800 -0.725 0.000 2.636 213 Q HA 0.224 4.600 4.340 0.060 0.000 0.233 213 Q C -1.968 173.452 176.000 -0.966 0.000 1.143 213 Q CA -1.951 53.464 55.803 -0.648 0.000 0.969 213 Q CB 1.101 29.566 28.738 -0.454 0.000 1.185 213 Q HN 0.551 nan 8.270 nan 0.000 0.546 214 P HA -0.259 nan 4.420 nan 0.000 0.218 214 P C 1.126 178.287 177.300 -0.232 0.000 1.152 214 P CA 1.541 64.358 63.100 -0.472 0.000 0.857 214 P CB 0.170 31.817 31.700 -0.089 0.000 0.787 215 M N -2.094 117.401 119.600 -0.175 0.000 2.175 215 M HA -0.042 4.474 4.480 0.060 0.000 0.264 215 M C 1.394 177.679 176.300 -0.026 0.000 1.063 215 M CA 1.382 56.680 55.300 -0.004 0.000 1.119 215 M CB -1.257 31.438 32.600 0.159 0.000 1.377 215 M HN -0.031 nan 8.290 nan 0.000 0.415 216 L N -0.170 120.931 121.223 -0.203 0.000 2.667 216 L HA 0.128 4.504 4.340 0.060 0.000 0.232 216 L C 0.111 176.905 176.870 -0.128 0.000 1.138 216 L CA 0.154 54.904 54.840 -0.150 0.000 0.921 216 L CB -1.444 40.417 42.059 -0.331 0.000 1.180 216 L HN 0.320 nan 8.230 nan 0.000 0.487 217 D N 1.838 122.137 120.400 -0.167 0.000 2.740 217 D HA -0.275 4.401 4.640 0.060 0.000 0.231 217 D C 0.298 176.619 176.300 0.034 0.000 1.194 217 D CA 0.680 54.692 54.000 0.020 0.000 0.673 217 D CB -0.307 40.594 40.800 0.169 0.000 0.995 217 D HN 0.312 nan 8.370 nan 0.000 0.411 218 R N 1.110 121.495 120.500 -0.192 0.000 2.480 218 R HA 0.459 4.835 4.340 0.060 0.000 0.306 218 R C -0.017 176.304 176.300 0.034 0.000 0.958 218 R CA -0.922 55.123 56.100 -0.091 0.000 0.861 218 R CB 1.417 31.577 30.300 -0.234 0.000 1.171 218 R HN 0.210 nan 8.270 nan 0.000 0.445 219 R N 1.099 121.698 120.500 0.165 0.000 2.338 219 R HA 0.322 4.698 4.340 0.060 0.000 0.317 219 R C -0.053 176.281 176.300 0.057 0.000 0.968 219 R CA -0.684 55.533 56.100 0.195 0.000 0.849 219 R CB 1.426 31.856 30.300 0.217 0.000 1.128 219 R HN 0.640 nan 8.270 nan 0.000 0.448 220 S N 2.439 118.167 115.700 0.047 0.000 2.572 220 S HA -0.065 4.441 4.470 0.060 0.000 0.262 220 S C 0.333 174.944 174.600 0.017 0.000 1.375 220 S CA -0.271 57.938 58.200 0.015 0.000 0.996 220 S CB 0.577 63.796 63.200 0.032 0.000 0.892 220 S HN 0.716 nan 8.310 nan 0.000 0.562 221 Q N 0.299 120.099 119.800 0.000 0.000 2.526 221 Q HA 0.291 4.667 4.340 0.060 0.000 0.207 221 Q C 0.198 176.204 176.000 0.010 0.000 1.078 221 Q CA -0.500 55.298 55.803 -0.008 0.000 1.041 221 Q CB 0.341 29.069 28.738 -0.016 0.000 1.228 221 Q HN 0.487 nan 8.270 nan 0.000 0.603 222 R N 0.442 120.938 120.500 -0.005 0.000 2.490 222 R HA 0.149 4.525 4.340 0.060 0.000 0.278 222 R C -0.003 176.318 176.300 0.035 0.000 1.069 222 R CA -0.073 56.033 56.100 0.010 0.000 1.080 222 R CB 0.832 31.116 30.300 -0.027 0.000 1.030 222 R HN 0.801 nan 8.270 nan 0.000 0.491 223 S N 0.742 116.482 115.700 0.067 0.000 2.596 223 S HA 0.070 4.576 4.470 0.060 0.000 0.260 223 S C 0.394 175.020 174.600 0.044 0.000 1.336 223 S CA -0.625 57.615 58.200 0.066 0.000 0.993 223 S CB 0.815 64.068 63.200 0.089 0.000 0.923 223 S HN 0.448 nan 8.310 nan 0.000 0.567 224 E N 0.589 120.812 120.200 0.037 0.000 2.392 224 E HA 0.420 4.806 4.350 0.060 0.000 0.256 224 E C 0.056 176.673 176.600 0.028 0.000 1.145 224 E CA 0.426 56.841 56.400 0.026 0.000 0.929 224 E CB 0.060 29.772 29.700 0.020 0.000 0.998 224 E HN 0.720 nan 8.360 nan 0.000 0.442 225 E N 0.000 120.212 120.200 0.020 0.000 2.725 225 E HA 0.000 4.386 4.350 0.060 0.000 0.291 225 E CA 0.000 56.412 56.400 0.020 0.000 0.976 225 E CB 0.000 29.716 29.700 0.026 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440