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 2f64_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.270 175.328 -0.096 0.000 0.993 3 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 3 H CB 0.000 29.732 29.762 -0.051 0.000 1.292 4 H N 1.362 120.271 119.070 -0.268 0.000 2.604 4 H HA -0.195 4.362 4.556 0.001 0.000 0.321 4 H C -0.310 174.905 175.328 -0.189 0.000 1.132 4 H CA 1.112 57.056 56.048 -0.174 0.000 1.129 4 H CB -1.344 28.314 29.762 -0.173 0.000 1.526 4 H HN 0.501 nan 8.280 nan 0.000 0.415 5 H N -0.115 118.891 119.070 -0.107 0.000 2.607 5 H HA 0.109 4.666 4.556 0.001 0.000 0.367 5 H C 1.037 176.076 175.328 -0.482 0.000 1.181 5 H CA -0.201 55.737 56.048 -0.183 0.000 1.402 5 H CB 0.515 30.200 29.762 -0.127 0.000 1.474 5 H HN 0.462 nan 8.280 nan 0.000 0.596 6 H N 2.837 121.791 119.070 -0.193 0.000 2.928 6 H HA -0.016 4.541 4.556 0.002 0.000 0.338 6 H C -0.678 174.458 175.328 -0.320 0.000 1.047 6 H CA 0.120 56.038 56.048 -0.217 0.000 1.435 6 H CB 0.295 30.033 29.762 -0.040 0.000 1.428 6 H HN 0.634 nan 8.280 nan 0.000 0.590 7 H N 4.299 123.024 119.070 -0.575 0.000 2.505 7 H HA 0.088 4.645 4.556 0.002 0.000 0.338 7 H C -0.010 175.018 175.328 -0.499 0.000 1.057 7 H CA -0.642 55.190 56.048 -0.361 0.000 1.202 7 H CB 1.087 30.755 29.762 -0.157 0.000 1.466 7 H HN 0.724 nan 8.280 nan 0.000 0.499 11 K N 2.430 122.819 120.400 -0.018 0.000 2.468 11 K HA 0.581 4.902 4.320 0.002 0.000 0.252 11 K C -0.971 175.568 176.600 -0.103 0.000 0.932 11 K CA -0.622 55.638 56.287 -0.045 0.000 0.794 11 K CB 2.386 34.895 32.500 0.015 0.000 1.241 11 K HN 0.342 nan 8.250 nan 0.000 0.428 12 I N 2.585 123.074 120.570 -0.136 0.000 2.466 12 I HA 0.214 4.385 4.170 0.002 0.000 0.289 12 I C -0.957 175.166 176.117 0.010 0.000 1.026 12 I CA -1.125 60.088 61.300 -0.145 0.000 1.078 12 I CB 1.213 39.025 38.000 -0.313 0.000 1.249 12 I HN 0.567 nan 8.210 nan 0.000 0.429 13 Y N 7.360 127.638 120.300 -0.037 0.000 2.402 13 Y HA 0.305 4.856 4.550 0.003 0.000 0.333 13 Y C -0.031 175.910 175.900 0.068 0.000 1.076 13 Y CA -0.470 57.634 58.100 0.007 0.000 1.299 13 Y CB 0.608 39.079 38.460 0.019 0.000 1.197 13 Y HN 0.295 nan 8.280 nan 0.000 0.517 14 I N 7.491 127.766 120.570 -0.491 0.000 2.257 14 I HA 0.283 4.454 4.170 0.002 0.000 0.290 14 I C 0.327 176.227 176.117 -0.362 0.000 1.137 14 I CA -0.455 60.727 61.300 -0.197 0.000 1.255 14 I CB -0.839 37.146 38.000 -0.026 0.000 1.485 14 I HN 0.695 nan 8.210 nan 0.000 0.534 15 A N 4.102 126.774 122.820 -0.248 0.000 2.327 15 A HA 0.882 5.203 4.320 0.002 0.000 0.283 15 A C 0.570 178.136 177.584 -0.029 0.000 1.127 15 A CA 0.100 52.050 52.037 -0.146 0.000 0.810 15 A CB 0.896 19.953 19.000 0.096 0.000 1.066 15 A HN 0.892 nan 8.150 nan 0.000 0.492 16 G N 1.358 110.104 108.800 -0.090 0.000 2.350 16 G HA2 0.375 4.336 3.960 0.002 0.000 0.305 16 G HA3 0.375 4.336 3.960 0.002 0.000 0.305 16 G C -2.871 171.860 174.900 -0.282 0.000 1.479 16 G CA -0.051 44.937 45.100 -0.187 0.000 0.949 16 G HN 0.447 nan 8.290 nan 0.000 0.651 17 P HA 0.193 nan 4.420 nan 0.000 0.253 17 P C 1.551 178.646 177.300 -0.342 0.000 1.281 17 P CA 0.840 63.714 63.100 -0.377 0.000 0.792 17 P CB 0.424 31.749 31.700 -0.625 0.000 1.193 18 A N 0.595 123.127 122.820 -0.480 0.000 1.986 18 A HA -0.172 4.149 4.320 0.002 0.000 0.220 18 A C 2.261 179.599 177.584 -0.410 0.000 1.171 18 A CA 1.675 53.386 52.037 -0.543 0.000 0.640 18 A CB -1.668 16.744 19.000 -0.980 0.000 0.811 18 A HN 0.190 nan 8.150 nan 0.000 0.451 19 V N -1.088 118.567 119.914 -0.431 0.000 2.546 19 V HA -0.231 3.890 4.120 0.002 0.000 0.254 19 V C 1.813 177.656 176.094 -0.418 0.000 1.076 19 V CA 2.191 64.251 62.300 -0.399 0.000 1.087 19 V CB -0.751 30.749 31.823 -0.539 0.000 0.674 19 V HN 0.554 nan 8.190 nan 0.000 0.470 20 F N 0.063 119.990 119.950 -0.039 0.000 2.765 20 F HA 0.308 4.836 4.527 0.001 0.000 0.302 20 F C 1.116 176.937 175.800 0.035 0.000 1.111 20 F CA -0.790 57.229 58.000 0.031 0.000 1.359 20 F CB -0.933 38.140 39.000 0.122 0.000 1.097 20 F HN 0.182 nan 8.300 nan 0.000 0.577 21 N N 2.030 120.783 118.700 0.088 0.000 2.381 21 N HA 0.003 4.744 4.740 0.002 0.000 0.241 21 N C -1.306 174.235 175.510 0.052 0.000 1.279 21 N CA -0.973 52.108 53.050 0.052 0.000 0.896 21 N CB 0.092 38.562 38.487 -0.028 0.000 1.118 21 N HN -0.085 nan 8.380 nan 0.000 0.438 22 P HA -0.146 nan 4.420 nan 0.000 0.217 22 P C 0.029 177.345 177.300 0.026 0.000 1.151 22 P CA 1.416 64.538 63.100 0.036 0.000 0.849 22 P CB 0.059 31.774 31.700 0.024 0.000 0.787 26 A N 1.645 124.474 122.820 0.015 0.000 1.892 26 A HA -0.064 4.257 4.320 0.002 0.000 0.218 26 A C 2.773 180.360 177.584 0.005 0.000 1.188 26 A CA 3.258 55.332 52.037 0.062 0.000 0.631 26 A CB -0.859 18.163 19.000 0.037 0.000 0.822 26 A HN 1.301 nan 8.150 nan 0.000 0.447 27 S N -1.760 113.924 115.700 -0.028 0.000 2.368 27 S HA -0.237 4.234 4.470 0.002 0.000 0.225 27 S C 1.975 176.538 174.600 -0.063 0.000 1.030 27 S CA 1.539 59.718 58.200 -0.036 0.000 0.999 27 S CB -0.873 62.314 63.200 -0.021 0.000 0.844 27 S HN 0.638 nan 8.310 nan 0.000 0.459 28 Y N 1.669 121.822 120.300 -0.245 0.000 2.114 28 Y HA -0.125 4.426 4.550 0.001 0.000 0.284 28 Y C 2.187 177.898 175.900 -0.315 0.000 1.143 28 Y CA 1.546 59.450 58.100 -0.326 0.000 1.135 28 Y CB -0.767 37.409 38.460 -0.472 0.000 0.980 28 Y HN 0.205 nan 8.280 nan 0.000 0.499 29 Y N 0.436 120.666 120.300 -0.115 0.000 2.274 29 Y HA -0.214 4.337 4.550 0.002 0.000 0.290 29 Y C 2.332 178.069 175.900 -0.272 0.000 1.145 29 Y CA 1.278 59.236 58.100 -0.236 0.000 1.203 29 Y CB -1.061 37.333 38.460 -0.109 0.000 0.984 29 Y HN 0.231 nan 8.280 nan 0.000 0.533 30 N N 0.351 119.018 118.700 -0.055 0.000 2.120 30 N HA -0.135 4.606 4.740 0.002 0.000 0.188 30 N C 1.674 177.080 175.510 -0.173 0.000 1.024 30 N CA 1.248 54.242 53.050 -0.095 0.000 0.852 30 N CB -0.280 38.171 38.487 -0.061 0.000 1.003 30 N HN 0.373 nan 8.380 nan 0.000 0.424 31 K N 0.378 120.634 120.400 -0.241 0.000 2.057 31 K HA -0.021 4.300 4.320 0.002 0.000 0.207 31 K C 1.993 178.345 176.600 -0.413 0.000 1.049 31 K CA 0.762 56.874 56.287 -0.292 0.000 0.931 31 K CB -0.159 32.153 32.500 -0.313 0.000 0.714 31 K HN -0.049 nan 8.250 nan 0.000 0.440 32 V N 1.507 121.051 119.914 -0.617 0.000 2.295 32 V HA -0.269 3.852 4.120 0.002 0.000 0.246 32 V C 2.265 178.099 176.094 -0.432 0.000 1.049 32 V CA 1.710 63.555 62.300 -0.758 0.000 1.024 32 V CB -0.485 30.780 31.823 -0.930 0.000 0.648 32 V HN 0.291 nan 8.190 nan 0.000 0.447 33 R N -0.298 120.025 120.500 -0.294 0.000 2.083 33 R HA -0.235 4.106 4.340 0.002 0.000 0.237 33 R C 2.417 178.616 176.300 -0.168 0.000 1.137 33 R CA 2.002 57.983 56.100 -0.197 0.000 0.951 33 R CB -0.356 29.861 30.300 -0.138 0.000 0.851 33 R HN 0.639 nan 8.270 nan 0.000 0.434 34 E N 0.596 120.699 120.200 -0.162 0.000 2.072 34 E HA -0.200 4.151 4.350 0.002 0.000 0.191 34 E C 1.942 178.479 176.600 -0.106 0.000 0.985 34 E CA 0.836 57.168 56.400 -0.114 0.000 0.801 34 E CB 0.043 29.683 29.700 -0.100 0.000 0.750 34 E HN 0.112 nan 8.360 nan 0.000 0.452 35 L N 0.388 121.515 121.223 -0.159 0.000 2.056 35 L HA -0.140 4.201 4.340 0.002 0.000 0.207 35 L C 2.075 178.865 176.870 -0.133 0.000 1.078 35 L CA 1.297 56.063 54.840 -0.122 0.000 0.749 35 L CB -0.267 41.689 42.059 -0.172 0.000 0.901 35 L HN 0.184 nan 8.230 nan 0.000 0.433 36 L N -0.595 120.457 121.223 -0.284 0.000 2.156 36 L HA -0.108 4.232 4.340 0.002 0.000 0.208 36 L C 2.447 179.302 176.870 -0.026 0.000 1.095 36 L CA 1.362 56.055 54.840 -0.244 0.000 0.770 36 L CB -0.917 40.947 42.059 -0.326 0.000 0.914 36 L HN 0.225 nan 8.230 nan 0.000 0.439 37 K N 0.407 120.776 120.400 -0.052 0.000 2.113 37 K HA -0.201 4.120 4.320 0.002 0.000 0.208 37 K C 1.958 178.570 176.600 0.021 0.000 1.047 37 K CA 1.562 57.837 56.287 -0.019 0.000 0.928 37 K CB -0.076 32.401 32.500 -0.037 0.000 0.716 37 K HN 0.180 nan 8.250 nan 0.000 0.446 38 K N 0.064 120.489 120.400 0.042 0.000 2.209 38 K HA -0.098 4.223 4.320 0.002 0.000 0.204 38 K C 0.885 177.538 176.600 0.090 0.000 1.048 38 K CA 1.213 57.538 56.287 0.062 0.000 0.940 38 K CB 0.091 32.635 32.500 0.074 0.000 0.729 38 K HN 0.193 nan 8.250 nan 0.000 0.451 39 E N 0.326 120.614 120.200 0.148 0.000 2.501 39 E HA -0.003 4.348 4.350 0.002 0.000 0.200 39 E C -0.360 176.319 176.600 0.131 0.000 1.016 39 E CA -0.122 56.376 56.400 0.163 0.000 0.921 39 E CB 0.149 30.022 29.700 0.287 0.000 1.034 39 E HN 0.166 nan 8.360 nan 0.000 0.468 40 N N 0.443 119.194 118.700 0.084 0.000 2.735 40 N HA -0.165 4.576 4.740 0.002 0.000 0.248 40 N C -0.838 174.708 175.510 0.060 0.000 1.083 40 N CA 0.454 53.533 53.050 0.048 0.000 0.703 40 N CB -1.304 37.199 38.487 0.025 0.000 1.005 40 N HN -0.029 nan 8.380 nan 0.000 0.550 44 L N 2.985 124.176 121.223 -0.054 0.000 2.264 44 L HA 0.537 4.878 4.340 0.002 0.000 0.287 44 L C 0.095 176.911 176.870 -0.091 0.000 1.039 44 L CA -0.521 54.318 54.840 -0.003 0.000 0.829 44 L CB 0.741 42.884 42.059 0.139 0.000 1.211 44 L HN 0.336 nan 8.230 nan 0.000 0.427 45 I N 5.084 125.539 120.570 -0.191 0.000 2.377 45 I HA 0.267 4.438 4.170 0.002 0.000 0.293 45 I C -1.391 174.539 176.117 -0.312 0.000 0.987 45 I CA -1.839 59.216 61.300 -0.408 0.000 1.185 45 I CB 2.256 39.874 38.000 -0.637 0.000 1.341 45 I HN 0.321 nan 8.210 nan 0.000 0.455 46 P HA -0.186 nan 4.420 nan 0.000 0.217 46 P C 1.170 178.400 177.300 -0.118 0.000 1.148 46 P CA 1.421 64.459 63.100 -0.103 0.000 0.834 46 P CB -0.030 31.616 31.700 -0.090 0.000 0.783 47 T N -5.690 108.732 114.554 -0.219 0.000 3.107 47 T HA 0.065 4.416 4.350 0.002 0.000 0.249 47 T C 0.417 175.040 174.700 -0.129 0.000 1.096 47 T CA -0.265 61.747 62.100 -0.147 0.000 1.012 47 T CB -0.701 68.091 68.868 -0.127 0.000 0.977 47 T HN -0.070 nan 8.240 nan 0.000 0.527 48 D N 3.010 123.322 120.400 -0.146 0.000 2.458 48 D HA 0.126 4.767 4.640 0.002 0.000 0.243 48 D C 0.380 176.644 176.300 -0.059 0.000 1.146 48 D CA 0.427 54.364 54.000 -0.104 0.000 0.877 48 D CB -0.077 40.665 40.800 -0.097 0.000 1.176 48 D HN 0.379 nan 8.370 nan 0.000 0.461 49 N N 0.955 119.626 118.700 -0.048 0.000 2.714 49 N HA -0.251 4.490 4.740 0.002 0.000 0.252 49 N C -0.351 175.144 175.510 -0.025 0.000 1.014 49 N CA 0.467 53.499 53.050 -0.030 0.000 0.735 49 N CB -0.697 37.776 38.487 -0.023 0.000 0.924 49 N HN 0.526 nan 8.380 nan 0.000 0.540 50 E N 0.331 120.514 120.200 -0.028 0.000 2.376 50 E HA 0.346 4.697 4.350 0.002 0.000 0.266 50 E C 0.504 177.096 176.600 -0.013 0.000 1.009 50 E CA -0.016 56.371 56.400 -0.023 0.000 0.902 50 E CB 0.533 30.218 29.700 -0.025 0.000 0.972 50 E HN 0.426 nan 8.360 nan 0.000 0.439 51 A N 2.888 125.702 122.820 -0.010 0.000 2.259 51 A HA 0.201 4.522 4.320 0.002 0.000 0.278 51 A C 1.070 178.652 177.584 -0.003 0.000 1.107 51 A CA 0.199 52.233 52.037 -0.006 0.000 0.828 51 A CB 0.610 19.607 19.000 -0.005 0.000 1.111 51 A HN 0.826 nan 8.150 nan 0.000 0.498 52 T N -2.231 112.322 114.554 -0.002 0.000 3.037 52 T HA 0.186 4.537 4.350 0.002 0.000 0.252 52 T C 0.357 175.058 174.700 0.002 0.000 1.073 52 T CA 0.584 62.685 62.100 0.001 0.000 1.091 52 T CB -0.189 68.680 68.868 0.001 0.000 0.935 52 T HN 0.633 nan 8.240 nan 0.000 0.488 53 E N 0.731 120.931 120.200 -0.000 0.000 2.216 53 E HA 0.629 4.980 4.350 0.002 0.000 0.279 53 E C 1.053 177.651 176.600 -0.003 0.000 0.997 53 E CA -0.277 56.122 56.400 -0.001 0.000 0.817 53 E CB 1.619 31.318 29.700 -0.001 0.000 1.096 53 E HN 0.260 nan 8.360 nan 0.000 0.393 54 A N 4.006 126.824 122.820 -0.004 0.000 1.873 54 A HA -0.230 4.091 4.320 0.002 0.000 0.218 54 A C 1.927 179.500 177.584 -0.018 0.000 1.193 54 A CA 1.539 53.570 52.037 -0.010 0.000 0.629 54 A CB -0.611 18.382 19.000 -0.012 0.000 0.826 54 A HN 0.691 nan 8.150 nan 0.000 0.447 55 L N -0.683 120.531 121.223 -0.015 0.000 2.131 55 L HA -0.195 4.145 4.340 0.002 0.000 0.210 55 L C 2.029 178.893 176.870 -0.010 0.000 1.092 55 L CA 1.370 56.201 54.840 -0.015 0.000 0.759 55 L CB -0.632 41.422 42.059 -0.009 0.000 0.903 55 L HN 0.344 nan 8.230 nan 0.000 0.435 56 D N 0.191 120.587 120.400 -0.007 0.000 2.123 56 D HA -0.109 4.532 4.640 0.002 0.000 0.200 56 D C 2.306 178.603 176.300 -0.004 0.000 0.976 56 D CA 1.145 55.143 54.000 -0.004 0.000 0.831 56 D CB -0.044 40.754 40.800 -0.003 0.000 0.974 56 D HN 0.288 nan 8.370 nan 0.000 0.469 57 I N 0.783 121.349 120.570 -0.007 0.000 2.163 57 I HA -0.264 3.907 4.170 0.002 0.000 0.243 57 I C 2.644 178.757 176.117 -0.006 0.000 1.085 57 I CA 0.984 62.280 61.300 -0.006 0.000 1.347 57 I CB -0.194 37.801 38.000 -0.007 0.000 1.044 57 I HN -0.066 nan 8.210 nan 0.000 0.408 58 R N 0.724 121.212 120.500 -0.021 0.000 2.083 58 R HA -0.270 4.071 4.340 0.002 0.000 0.237 58 R C 2.405 178.704 176.300 -0.001 0.000 1.137 58 R CA 1.942 58.022 56.100 -0.034 0.000 0.951 58 R CB -0.234 30.022 30.300 -0.074 0.000 0.851 58 R HN 0.206 nan 8.270 nan 0.000 0.434 59 Q N 0.656 120.458 119.800 0.002 0.000 2.124 59 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 59 Q C 1.719 177.724 176.000 0.007 0.000 0.977 59 Q CA 1.715 57.525 55.803 0.011 0.000 0.850 59 Q CB 0.080 28.823 28.738 0.008 0.000 0.901 59 Q HN 0.164 nan 8.270 nan 0.000 0.429 60 K N 0.191 120.594 120.400 0.005 0.000 2.097 60 K HA -0.054 4.267 4.320 0.002 0.000 0.205 60 K C 1.757 178.362 176.600 0.009 0.000 1.050 60 K CA 1.090 57.381 56.287 0.006 0.000 0.938 60 K CB -0.305 32.199 32.500 0.007 0.000 0.718 60 K HN 0.389 nan 8.250 nan 0.000 0.442 61 N N 0.925 119.637 118.700 0.020 0.000 2.142 61 N HA -0.065 4.676 4.740 0.002 0.000 0.186 61 N C 2.045 177.488 175.510 -0.112 0.000 1.023 61 N CA 0.851 53.913 53.050 0.021 0.000 0.852 61 N CB -0.067 38.480 38.487 0.099 0.000 0.998 61 N HN 0.149 nan 8.380 nan 0.000 0.424 62 I N 1.057 121.605 120.570 -0.036 0.000 2.226 62 I HA -0.233 3.938 4.170 0.002 0.000 0.245 62 I C 1.578 177.645 176.117 -0.084 0.000 1.100 62 I CA 0.733 62.007 61.300 -0.044 0.000 1.374 62 I CB -0.183 37.844 38.000 0.045 0.000 1.057 62 I HN 0.170 nan 8.210 nan 0.000 0.413 66 K N 1.497 121.844 120.400 -0.088 0.000 2.103 66 K HA -0.164 4.157 4.320 0.002 0.000 0.207 66 K C 0.879 177.479 176.600 -0.001 0.000 1.048 66 K CA 1.940 58.206 56.287 -0.034 0.000 0.930 66 K CB -0.052 32.432 32.500 -0.026 0.000 0.716 66 K HN 0.304 nan 8.250 nan 0.000 0.444 67 D N 0.216 120.619 120.400 0.004 0.000 2.323 67 D HA -0.046 4.595 4.640 0.002 0.000 0.209 67 D C 0.927 177.270 176.300 0.072 0.000 0.973 67 D CA 0.355 54.382 54.000 0.044 0.000 0.874 67 D CB -0.370 40.456 40.800 0.044 0.000 0.930 67 D HN 0.310 nan 8.370 nan 0.000 0.521 68 C N 0.077 119.409 119.300 0.052 0.000 2.500 68 C HA 0.321 4.782 4.460 0.002 0.000 0.367 68 C C 1.483 176.513 174.990 0.066 0.000 1.283 68 C CA -0.715 58.342 59.018 0.066 0.000 2.456 68 C CB 1.625 29.411 27.740 0.077 0.000 2.457 68 C HN 0.105 nan 8.230 nan 0.000 0.632 69 D N 0.938 121.349 120.400 0.019 0.000 2.277 69 D HA 0.272 4.913 4.640 0.002 0.000 0.209 69 D C 0.770 177.055 176.300 -0.025 0.000 0.970 69 D CA 1.483 55.420 54.000 -0.104 0.000 0.874 69 D CB 0.506 40.986 40.800 -0.533 0.000 0.982 69 D HN 0.925 nan 8.370 nan 0.000 0.504 70 A N 0.067 122.906 122.820 0.031 0.000 2.606 70 A HA 0.554 4.875 4.320 0.002 0.000 0.293 70 A C -1.220 176.418 177.584 0.089 0.000 1.082 70 A CA -0.559 51.551 52.037 0.122 0.000 0.685 70 A CB 1.681 20.847 19.000 0.277 0.000 1.284 70 A HN -0.115 nan 8.150 nan 0.000 0.408 71 V N 1.576 121.573 119.914 0.139 0.000 2.435 71 V HA 0.446 4.567 4.120 0.002 0.000 0.290 71 V C -0.408 175.767 176.094 0.135 0.000 1.030 71 V CA -0.184 62.222 62.300 0.178 0.000 0.881 71 V CB 1.327 33.280 31.823 0.216 0.000 0.983 71 V HN 0.645 nan 8.190 nan 0.000 0.445 72 I N 4.287 124.927 120.570 0.116 0.000 2.354 72 I HA 0.636 4.807 4.170 0.002 0.000 0.286 72 I C 0.285 176.543 176.117 0.236 0.000 1.007 72 I CA -0.339 61.036 61.300 0.126 0.000 1.167 72 I CB 1.535 39.478 38.000 -0.096 0.000 1.320 72 I HN 0.685 nan 8.210 nan 0.000 0.458 73 A N 4.700 127.643 122.820 0.204 0.000 2.303 73 A HA 0.380 4.701 4.320 0.002 0.000 0.320 73 A C -0.597 176.924 177.584 -0.105 0.000 1.192 73 A CA -0.562 51.528 52.037 0.088 0.000 0.821 73 A CB 0.834 19.853 19.000 0.032 0.000 1.188 73 A HN 0.650 nan 8.150 nan 0.000 0.492 74 D N 3.018 123.266 120.400 -0.253 0.000 2.374 74 D HA 0.221 4.862 4.640 0.002 0.000 0.240 74 D C 0.114 176.132 176.300 -0.469 0.000 1.229 74 D CA 0.085 53.620 54.000 -0.775 0.000 0.895 74 D CB 0.223 40.722 40.800 -0.502 0.000 1.046 74 D HN 0.437 nan 8.370 nan 0.000 0.498 75 L N 2.524 123.480 121.223 -0.445 0.000 2.783 75 L HA 0.164 4.505 4.340 0.002 0.000 0.236 75 L C 0.803 177.616 176.870 -0.096 0.000 1.225 75 L CA -0.346 54.325 54.840 -0.281 0.000 1.026 75 L CB -0.131 41.639 42.059 -0.483 0.000 1.314 75 L HN 0.156 nan 8.230 nan 0.000 0.489 76 S N 1.462 117.087 115.700 -0.125 0.000 2.569 76 S HA 0.112 4.583 4.470 0.002 0.000 0.274 76 S C -2.068 172.587 174.600 0.091 0.000 1.353 76 S CA -0.823 57.390 58.200 0.021 0.000 1.023 76 S CB 0.131 63.339 63.200 0.012 0.000 0.876 76 S HN 0.134 nan 8.310 nan 0.000 0.540 77 P HA 0.071 nan 4.420 nan 0.000 0.262 77 P C -0.926 176.480 177.300 0.177 0.000 1.182 77 P CA 0.273 63.456 63.100 0.138 0.000 0.761 77 P CB 0.011 31.769 31.700 0.096 0.000 0.795 78 F N 4.567 124.512 119.950 -0.008 0.000 2.539 78 F HA 0.348 4.876 4.527 0.002 0.000 0.328 78 F C 0.644 176.417 175.800 -0.044 0.000 1.148 78 F CA -0.759 57.226 58.000 -0.025 0.000 0.940 78 F CB 1.204 40.197 39.000 -0.012 0.000 1.194 78 F HN 0.347 nan 8.300 nan 0.000 0.438 79 R N 3.552 123.715 120.500 -0.561 0.000 3.422 79 R HA -0.136 4.205 4.340 0.002 0.000 0.267 79 R C 0.281 176.428 176.300 -0.255 0.000 1.074 79 R CA 0.813 56.622 56.100 -0.486 0.000 0.718 79 R CB -1.847 28.063 30.300 -0.650 0.000 1.157 79 R HN 1.425 nan 8.270 nan 0.000 0.440 80 G N -1.574 107.090 108.800 -0.227 0.000 2.270 80 G HA2 -0.130 3.831 3.960 0.002 0.000 0.268 80 G HA3 -0.130 3.831 3.960 0.002 0.000 0.268 80 G C -0.134 174.618 174.900 -0.247 0.000 1.312 80 G CA -0.332 44.605 45.100 -0.272 0.000 1.050 80 G HN 0.200 nan 8.290 nan 0.000 0.474 81 H N 1.162 120.188 119.070 -0.074 0.000 2.548 81 H HA 0.167 4.724 4.556 0.001 0.000 0.268 81 H C 0.641 176.025 175.328 0.093 0.000 0.975 81 H CA 1.154 57.158 56.048 -0.072 0.000 1.195 81 H CB 0.387 29.934 29.762 -0.357 0.000 1.397 81 H HN 0.387 nan 8.280 nan 0.000 0.572 82 E N 1.785 122.122 120.200 0.228 0.000 2.277 82 E HA 0.229 4.580 4.350 0.002 0.000 0.274 82 E C -2.269 174.446 176.600 0.191 0.000 1.022 82 E CA -2.130 54.409 56.400 0.231 0.000 0.853 82 E CB 0.993 30.817 29.700 0.207 0.000 1.086 82 E HN 0.119 nan 8.360 nan 0.000 0.397 83 P HA -0.036 nan 4.420 nan 0.000 0.271 83 P C -0.348 177.020 177.300 0.115 0.000 1.244 83 P CA -0.237 62.913 63.100 0.084 0.000 0.793 83 P CB 0.396 32.054 31.700 -0.070 0.000 0.984 84 D N -0.134 120.293 120.400 0.044 0.000 2.425 84 D HA -0.034 4.607 4.640 0.002 0.000 0.247 84 D C 0.654 176.964 176.300 0.017 0.000 1.147 84 D CA 0.116 54.102 54.000 -0.022 0.000 0.879 84 D CB 0.164 40.747 40.800 -0.362 0.000 1.179 84 D HN 0.191 nan 8.370 nan 0.000 0.456 85 C N 3.161 122.503 119.300 0.069 0.000 2.425 85 C HA 0.019 4.480 4.460 0.002 0.000 0.277 85 C C 2.504 177.552 174.990 0.097 0.000 1.280 85 C CA 1.067 60.133 59.018 0.080 0.000 1.744 85 C CB -1.187 26.603 27.740 0.082 0.000 1.989 85 C HN 0.872 nan 8.230 nan 0.000 0.491 86 G N -0.019 108.828 108.800 0.077 0.000 2.421 86 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 86 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 86 G C 1.683 176.669 174.900 0.144 0.000 1.171 86 G CA 1.626 46.785 45.100 0.098 0.000 0.775 86 G HN 0.501 nan 8.290 nan 0.000 0.543 87 T N 1.796 116.390 114.554 0.068 0.000 2.720 87 T HA -0.024 4.327 4.350 0.002 0.000 0.268 87 T C 2.808 177.549 174.700 0.069 0.000 1.037 87 T CA 1.570 63.702 62.100 0.054 0.000 1.144 87 T CB -0.402 68.435 68.868 -0.051 0.000 0.864 87 T HN 0.376 nan 8.240 nan 0.000 0.444 88 A N 1.159 124.008 122.820 0.047 0.000 1.908 88 A HA -0.061 4.260 4.320 0.002 0.000 0.218 88 A C 2.028 179.664 177.584 0.085 0.000 1.181 88 A CA 1.546 53.602 52.037 0.032 0.000 0.627 88 A CB -1.083 17.933 19.000 0.026 0.000 0.818 88 A HN 0.520 nan 8.150 nan 0.000 0.445 89 F N 0.958 120.911 119.950 0.004 0.000 2.091 89 F HA -0.231 4.296 4.527 0.000 0.000 0.299 89 F C 2.160 177.966 175.800 0.009 0.000 1.103 89 F CA 2.408 60.413 58.000 0.009 0.000 1.228 89 F CB -0.216 38.794 39.000 0.018 0.000 0.984 89 F HN 0.360 nan 8.300 nan 0.000 0.477 90 E N -0.248 120.114 120.200 0.270 0.000 2.106 90 E HA -0.166 4.185 4.350 0.002 0.000 0.192 90 E C 2.265 178.879 176.600 0.024 0.000 0.984 90 E CA 1.409 57.908 56.400 0.165 0.000 0.806 90 E CB -0.289 29.608 29.700 0.329 0.000 0.750 90 E HN 0.309 nan 8.360 nan 0.000 0.458 91 V N 0.707 120.639 119.914 0.030 0.000 2.407 91 V HA -0.197 3.924 4.120 0.002 0.000 0.248 91 V C 2.274 178.331 176.094 -0.062 0.000 1.055 91 V CA 1.978 64.275 62.300 -0.004 0.000 1.049 91 V CB -0.890 30.922 31.823 -0.019 0.000 0.662 91 V HN 0.434 nan 8.190 nan 0.000 0.455 92 G N -1.295 107.435 108.800 -0.117 0.000 2.418 92 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 92 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 92 G C 1.772 176.542 174.900 -0.217 0.000 1.158 92 G CA 1.245 46.245 45.100 -0.167 0.000 0.771 92 G HN 0.513 nan 8.290 nan 0.000 0.545 93 C N 0.928 120.034 119.300 -0.324 0.000 2.393 93 C HA 0.035 4.496 4.460 0.002 0.000 0.276 93 C C 3.567 178.467 174.990 -0.150 0.000 1.215 93 C CA 1.179 60.027 59.018 -0.284 0.000 1.743 93 C CB -1.023 26.535 27.740 -0.304 0.000 2.044 93 C HN 0.578 nan 8.230 nan 0.000 0.464 94 A N 0.313 123.070 122.820 -0.106 0.000 1.908 94 A HA 0.008 4.329 4.320 0.002 0.000 0.218 94 A C 2.365 179.931 177.584 -0.030 0.000 1.181 94 A CA 2.310 54.318 52.037 -0.047 0.000 0.627 94 A CB -0.993 18.007 19.000 -0.001 0.000 0.818 94 A HN 0.624 nan 8.150 nan 0.000 0.445 95 A N -0.127 122.668 122.820 -0.042 0.000 1.883 95 A HA 0.108 4.429 4.320 0.002 0.000 0.217 95 A C 2.506 180.069 177.584 -0.036 0.000 1.186 95 A CA 2.281 54.299 52.037 -0.032 0.000 0.624 95 A CB -1.069 17.906 19.000 -0.042 0.000 0.822 95 A HN 1.152 nan 8.150 nan 0.000 0.444 96 A N -0.672 122.113 122.820 -0.059 0.000 2.019 96 A HA 0.074 4.395 4.320 0.002 0.000 0.219 96 A C 1.869 179.430 177.584 -0.037 0.000 1.164 96 A CA 1.307 53.312 52.037 -0.053 0.000 0.644 96 A CB -0.469 18.486 19.000 -0.076 0.000 0.805 96 A HN 0.472 nan 8.150 nan 0.000 0.449 97 L N -0.637 120.565 121.223 -0.035 0.000 2.611 97 L HA 0.071 4.412 4.340 0.002 0.000 0.229 97 L C -0.019 176.854 176.870 0.005 0.000 1.137 97 L CA -0.186 54.643 54.840 -0.018 0.000 0.901 97 L CB -0.400 41.644 42.059 -0.025 0.000 1.098 97 L HN 0.362 nan 8.230 nan 0.000 0.456 98 N N -0.007 118.697 118.700 0.007 0.000 2.725 98 N HA -0.153 4.588 4.740 0.002 0.000 0.249 98 N C 0.002 175.546 175.510 0.057 0.000 1.103 98 N CA 0.901 53.967 53.050 0.027 0.000 0.707 98 N CB -0.812 37.689 38.487 0.024 0.000 1.043 98 N HN 0.323 nan 8.380 nan 0.000 0.553 102 L N 4.194 125.515 121.223 0.163 0.000 2.362 102 L HA 0.911 5.252 4.340 0.002 0.000 0.275 102 L C 0.090 177.116 176.870 0.260 0.000 0.998 102 L CA -0.478 54.496 54.840 0.222 0.000 0.820 102 L CB 2.421 44.598 42.059 0.195 0.000 1.270 102 L HN 0.825 nan 8.230 nan 0.000 0.415 103 T N -0.487 114.274 114.554 0.344 0.000 2.908 103 T HA 0.821 5.172 4.350 0.002 0.000 0.290 103 T C -0.697 174.310 174.700 0.513 0.000 1.034 103 T CA -0.622 61.662 62.100 0.307 0.000 1.010 103 T CB 2.075 71.054 68.868 0.186 0.000 1.068 103 T HN 0.416 nan 8.240 nan 0.000 0.481 104 F N -1.095 119.024 119.950 0.281 0.000 2.643 104 F HA 0.898 5.426 4.527 0.002 0.000 0.314 104 F C -0.750 175.215 175.800 0.275 0.000 1.096 104 F CA -0.902 57.280 58.000 0.304 0.000 0.953 104 F CB 1.767 40.945 39.000 0.296 0.000 1.345 104 F HN 0.873 nan 8.300 nan 0.000 0.468 105 T N -0.604 114.166 114.554 0.361 0.000 2.889 105 T HA 0.366 4.717 4.350 0.002 0.000 0.315 105 T C 0.253 175.134 174.700 0.302 0.000 1.291 105 T CA 0.014 62.245 62.100 0.219 0.000 1.028 105 T CB 1.389 70.415 68.868 0.264 0.000 1.235 105 T HN 1.166 nan 8.240 nan 0.000 0.491 106 S N 1.686 117.527 115.700 0.234 0.000 2.561 106 S HA 0.165 4.636 4.470 0.002 0.000 0.225 106 S C 0.278 174.968 174.600 0.149 0.000 0.977 106 S CA 0.267 58.591 58.200 0.206 0.000 0.926 106 S CB -0.073 63.231 63.200 0.173 0.000 0.769 106 S HN 0.686 nan 8.310 nan 0.000 0.533 107 D N 0.226 120.709 120.400 0.139 0.000 2.386 107 D HA 0.414 5.055 4.640 0.002 0.000 0.247 107 D C -0.017 176.325 176.300 0.070 0.000 1.336 107 D CA -0.383 53.675 54.000 0.096 0.000 0.976 107 D CB 1.220 42.078 40.800 0.096 0.000 1.257 107 D HN -0.122 nan 8.370 nan 0.000 0.570 108 R N 1.348 121.872 120.500 0.041 0.000 2.317 108 R HA 0.268 4.609 4.340 0.002 0.000 0.208 108 R C 0.670 176.933 176.300 -0.063 0.000 0.914 108 R CA -0.093 55.998 56.100 -0.015 0.000 1.060 108 R CB 0.141 30.444 30.300 0.005 0.000 1.015 108 R HN 0.187 nan 8.270 nan 0.000 0.498 109 R N 1.681 122.156 120.500 -0.042 0.000 2.734 109 R HA -0.009 4.332 4.340 0.002 0.000 0.266 109 R C 0.337 176.584 176.300 -0.088 0.000 1.044 109 R CA 0.104 56.169 56.100 -0.058 0.000 1.128 109 R CB 0.144 30.415 30.300 -0.049 0.000 1.010 109 R HN 0.249 nan 8.270 nan 0.000 0.461 113 E N 2.104 122.289 120.200 -0.025 0.000 2.072 113 E HA -0.088 4.263 4.350 0.002 0.000 0.190 113 E C 1.210 177.748 176.600 -0.105 0.000 0.982 113 E CA 1.183 57.553 56.400 -0.050 0.000 0.803 113 E CB 0.279 29.948 29.700 -0.052 0.000 0.755 113 E HN 0.139 nan 8.360 nan 0.000 0.453 114 K N -0.454 119.840 120.400 -0.176 0.000 2.032 114 K HA -0.174 4.147 4.320 0.002 0.000 0.209 114 K C 1.887 178.073 176.600 -0.691 0.000 1.048 114 K CA 1.630 57.622 56.287 -0.491 0.000 0.927 114 K CB -0.195 31.934 32.500 -0.617 0.000 0.712 114 K HN 0.246 nan 8.250 nan 0.000 0.441 115 Y N -0.384 119.715 120.300 -0.334 0.000 2.519 115 Y HA 0.053 4.604 4.550 0.002 0.000 0.287 115 Y C 1.550 177.407 175.900 -0.071 0.000 1.128 115 Y CA 0.719 58.723 58.100 -0.160 0.000 1.282 115 Y CB 0.500 38.920 38.460 -0.067 0.000 1.027 115 Y HN 0.308 nan 8.280 nan 0.000 0.551 116 G N 0.110 108.931 108.800 0.036 0.000 2.148 116 G HA2 -0.252 3.709 3.960 0.002 0.000 0.254 116 G HA3 -0.252 3.709 3.960 0.002 0.000 0.254 116 G C 0.224 175.145 174.900 0.036 0.000 0.981 116 G CA 0.512 45.626 45.100 0.023 0.000 0.670 116 G HN 0.497 nan 8.290 nan 0.000 0.528 117 S N -2.847 112.885 115.700 0.053 0.000 2.615 117 S HA 0.602 5.073 4.470 0.002 0.000 0.268 117 S C 1.028 175.635 174.600 0.012 0.000 1.146 117 S CA 0.599 58.816 58.200 0.029 0.000 0.818 117 S CB 0.631 63.852 63.200 0.034 0.000 1.111 117 S HN 1.466 nan 8.310 nan 0.000 0.465 118 G N 0.200 108.992 108.800 -0.014 0.000 2.920 118 G HA2 0.382 4.343 3.960 0.002 0.000 0.208 118 G HA3 0.382 4.343 3.960 0.002 0.000 0.208 118 G C 0.393 175.260 174.900 -0.055 0.000 1.159 118 G CA 0.870 45.947 45.100 -0.039 0.000 0.784 118 G HN 1.391 nan 8.290 nan 0.000 0.535 119 V N -1.971 117.916 119.914 -0.044 0.000 3.078 119 V HA 0.677 4.798 4.120 0.002 0.000 0.311 119 V C -0.802 175.261 176.094 -0.052 0.000 1.138 119 V CA -1.195 61.067 62.300 -0.064 0.000 1.007 119 V CB 2.075 33.876 31.823 -0.036 0.000 1.045 119 V HN 0.110 nan 8.190 nan 0.000 0.432 120 D N 1.603 121.951 120.400 -0.087 0.000 2.478 120 D HA 0.222 4.863 4.640 0.002 0.000 0.269 120 D C 1.106 177.434 176.300 0.047 0.000 1.232 120 D CA -0.096 53.904 54.000 -0.001 0.000 1.059 120 D CB 0.690 41.447 40.800 -0.072 0.000 1.104 120 D HN 0.817 nan 8.370 nan 0.000 0.566 121 K N -1.056 119.397 120.400 0.089 0.000 2.280 121 K HA -0.130 4.191 4.320 0.002 0.000 0.202 121 K C -0.048 176.572 176.600 0.034 0.000 1.047 121 K CA 1.201 57.525 56.287 0.062 0.000 0.942 121 K CB -0.191 32.350 32.500 0.069 0.000 0.739 121 K HN 0.266 nan 8.250 nan 0.000 0.457 122 D N 0.883 121.299 120.400 0.025 0.000 2.388 122 D HA 0.006 4.646 4.640 0.002 0.000 0.221 122 D C -0.281 176.020 176.300 0.001 0.000 1.133 122 D CA -0.071 53.936 54.000 0.012 0.000 0.831 122 D CB 0.125 40.932 40.800 0.012 0.000 0.962 122 D HN 0.228 nan 8.370 nan 0.000 0.502 123 N N 0.433 119.131 118.700 -0.003 0.000 2.782 123 N HA -0.173 4.568 4.740 0.002 0.000 0.251 123 N C -0.786 174.710 175.510 -0.024 0.000 1.101 123 N CA 0.335 53.378 53.050 -0.012 0.000 0.764 123 N CB -1.527 36.956 38.487 -0.006 0.000 1.122 123 N HN 0.267 nan 8.380 nan 0.000 0.561 124 L N 0.774 121.976 121.223 -0.035 0.000 2.350 124 L HA 0.343 4.684 4.340 0.002 0.000 0.275 124 L C 1.092 177.914 176.870 -0.079 0.000 1.099 124 L CA -0.654 54.157 54.840 -0.047 0.000 0.808 124 L CB 0.788 42.820 42.059 -0.046 0.000 1.149 124 L HN 0.032 nan 8.230 nan 0.000 0.442 125 R N 1.563 122.025 120.500 -0.063 0.000 2.489 125 R HA 0.242 4.583 4.340 0.002 0.000 0.287 125 R C -0.775 175.459 176.300 -0.109 0.000 1.053 125 R CA -0.348 55.711 56.100 -0.068 0.000 1.036 125 R CB 0.614 30.895 30.300 -0.033 0.000 0.966 125 R HN 0.321 nan 8.270 nan 0.000 0.432 126 V N 3.704 123.537 119.914 -0.135 0.000 2.407 126 V HA 0.078 4.199 4.120 0.002 0.000 0.278 126 V C 0.410 176.472 176.094 -0.053 0.000 1.037 126 V CA -0.585 61.616 62.300 -0.166 0.000 0.900 126 V CB 1.336 33.018 31.823 -0.235 0.000 0.983 126 V HN 0.727 nan 8.190 nan 0.000 0.459 127 E N 2.828 123.038 120.200 0.016 0.000 2.442 127 E HA 0.245 4.596 4.350 0.002 0.000 0.262 127 E C 0.665 177.296 176.600 0.053 0.000 1.004 127 E CA 0.385 56.859 56.400 0.123 0.000 0.928 127 E CB 0.703 30.556 29.700 0.255 0.000 0.937 127 E HN 0.883 nan 8.360 nan 0.000 0.446 128 G N 2.538 111.284 108.800 -0.089 0.000 4.928 128 G HA2 0.307 4.268 3.960 0.002 0.000 0.321 128 G HA3 0.307 4.268 3.960 0.002 0.000 0.321 128 G C -0.445 174.188 174.900 -0.446 0.000 1.455 128 G CA -0.334 44.630 45.100 -0.228 0.000 1.081 128 G HN 0.414 nan 8.290 nan 0.000 0.569 129 F N 0.240 120.156 119.950 -0.057 0.000 2.698 129 F HA 0.312 4.840 4.527 0.002 0.000 0.304 129 F C 1.694 177.425 175.800 -0.115 0.000 1.108 129 F CA -0.156 57.801 58.000 -0.071 0.000 1.263 129 F CB 1.183 40.147 39.000 -0.060 0.000 1.013 129 F HN 0.405 nan 8.300 nan 0.000 0.532 130 G N 1.521 110.318 108.800 -0.005 0.000 2.198 130 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 130 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 130 G C -0.182 174.632 174.900 -0.143 0.000 1.025 130 G CA 0.096 45.153 45.100 -0.070 0.000 0.769 130 G HN 0.332 nan 8.290 nan 0.000 0.507 131 L N -0.463 120.673 121.223 -0.146 0.000 2.333 131 L HA 0.516 4.857 4.340 0.002 0.000 0.269 131 L C -1.011 175.678 176.870 -0.303 0.000 1.010 131 L CA -2.435 52.224 54.840 -0.302 0.000 0.818 131 L CB 2.251 44.126 42.059 -0.306 0.000 1.306 131 L HN -0.109 nan 8.230 nan 0.000 0.430 132 P HA 0.026 nan 4.420 nan 0.000 0.245 132 P C -0.527 176.590 177.300 -0.306 0.000 1.206 132 P CA 0.831 63.648 63.100 -0.472 0.000 0.781 132 P CB 0.102 31.428 31.700 -0.622 0.000 0.994 133 F N -3.820 116.159 119.950 0.049 0.000 2.877 133 F HA 0.405 4.934 4.527 0.002 0.000 0.319 133 F C -0.356 175.482 175.800 0.064 0.000 1.174 133 F CA -1.778 56.267 58.000 0.076 0.000 0.903 133 F CB -0.043 39.003 39.000 0.076 0.000 1.357 133 F HN -0.404 nan 8.300 nan 0.000 0.472 134 N N 2.128 121.058 118.700 0.385 0.000 2.217 134 N HA -0.028 4.713 4.740 0.002 0.000 0.268 134 N C -0.294 175.354 175.510 0.229 0.000 1.290 134 N CA 0.062 53.246 53.050 0.223 0.000 0.831 134 N CB 0.486 39.060 38.487 0.146 0.000 1.057 134 N HN 0.729 nan 8.380 nan 0.000 0.481 138 Y N 2.643 123.040 120.300 0.161 0.000 2.331 138 Y HA 0.437 4.988 4.550 0.002 0.000 0.338 138 Y C 0.347 176.281 175.900 0.057 0.000 0.992 138 Y CA -0.727 57.466 58.100 0.155 0.000 1.121 138 Y CB 1.062 39.605 38.460 0.138 0.000 1.184 138 Y HN 0.200 nan 8.280 nan 0.000 0.469 139 D N 2.447 122.545 120.400 -0.504 0.000 2.513 139 D HA 0.252 4.893 4.640 0.002 0.000 0.222 139 D C 1.330 177.310 176.300 -0.532 0.000 1.210 139 D CA 0.401 54.168 54.000 -0.388 0.000 0.825 139 D CB 0.334 41.032 40.800 -0.171 0.000 1.037 139 D HN 0.881 nan 8.370 nan 0.000 0.506 140 G N -0.326 107.800 108.800 -1.123 0.000 2.254 140 G HA2 -0.241 3.720 3.960 0.002 0.000 0.225 140 G HA3 -0.241 3.720 3.960 0.002 0.000 0.225 140 G C 0.152 174.833 174.900 -0.365 0.000 1.003 140 G CA 0.009 44.722 45.100 -0.644 0.000 0.622 140 G HN 0.352 nan 8.290 nan 0.000 0.507 141 V N 2.075 121.778 119.914 -0.352 0.000 2.715 141 V HA 0.354 4.475 4.120 0.002 0.000 0.299 141 V C 1.118 177.060 176.094 -0.253 0.000 1.054 141 V CA 0.068 62.221 62.300 -0.245 0.000 1.077 141 V CB 1.584 33.266 31.823 -0.235 0.000 0.972 141 V HN 0.507 nan 8.190 nan 0.000 0.484 142 E N 2.983 122.985 120.200 -0.330 0.000 2.568 142 E HA -0.004 4.347 4.350 0.002 0.000 0.262 142 E C -0.718 175.485 176.600 -0.661 0.000 0.961 142 E CA -0.303 55.834 56.400 -0.439 0.000 0.945 142 E CB 0.727 30.083 29.700 -0.573 0.000 0.924 142 E HN 0.492 nan 8.360 nan 0.000 0.467 143 V N 6.414 126.155 119.914 -0.288 0.000 2.427 143 V HA 0.095 4.216 4.120 0.002 0.000 0.268 143 V C -0.053 175.922 176.094 -0.198 0.000 1.046 143 V CA 0.011 62.233 62.300 -0.130 0.000 0.970 143 V CB -0.392 31.459 31.823 0.046 0.000 1.001 143 V HN 0.462 nan 8.190 nan 0.000 0.476 144 F N 3.289 123.355 119.950 0.193 0.000 2.378 144 F HA 0.328 4.855 4.527 0.001 0.000 0.319 144 F C 1.255 177.203 175.800 0.247 0.000 1.155 144 F CA -0.843 57.266 58.000 0.182 0.000 1.157 144 F CB 0.613 39.706 39.000 0.155 0.000 1.252 144 F HN 0.640 nan 8.300 nan 0.000 0.550 145 D N -1.846 118.787 120.400 0.388 0.000 2.369 145 D HA 0.157 4.798 4.640 0.002 0.000 0.211 145 D C -0.237 176.235 176.300 0.285 0.000 1.077 145 D CA 0.094 54.279 54.000 0.309 0.000 0.842 145 D CB -0.068 40.853 40.800 0.201 0.000 0.947 145 D HN 0.359 nan 8.370 nan 0.000 0.509 146 S N -2.063 113.732 115.700 0.158 0.000 2.587 146 S HA 0.309 4.780 4.470 0.002 0.000 0.269 146 S C 0.058 174.206 174.600 -0.753 0.000 1.154 146 S CA -0.988 57.074 58.200 -0.229 0.000 0.824 146 S CB 0.189 63.350 63.200 -0.064 0.000 1.118 146 S HN -0.101 nan 8.310 nan 0.000 0.462 147 F N 1.480 120.626 119.950 -1.340 0.000 2.126 147 F HA -0.039 4.489 4.527 0.001 0.000 0.299 147 F C 2.395 177.976 175.800 -0.366 0.000 1.096 147 F CA 2.379 59.819 58.000 -0.933 0.000 1.255 147 F CB -0.125 38.512 39.000 -0.605 0.000 0.997 147 F HN 0.954 nan 8.300 nan 0.000 0.479 148 E N -0.091 120.082 120.200 -0.045 0.000 2.110 148 E HA -0.211 4.140 4.350 0.002 0.000 0.193 148 E C 2.219 178.787 176.600 -0.053 0.000 0.988 148 E CA 1.521 57.950 56.400 0.049 0.000 0.804 148 E CB -0.180 29.566 29.700 0.078 0.000 0.745 148 E HN 0.539 nan 8.360 nan 0.000 0.458 149 S N 0.422 116.055 115.700 -0.111 0.000 2.383 149 S HA -0.067 4.404 4.470 0.002 0.000 0.227 149 S C 2.216 176.507 174.600 -0.514 0.000 1.026 149 S CA 0.812 58.933 58.200 -0.132 0.000 0.981 149 S CB -0.257 62.981 63.200 0.064 0.000 0.818 149 S HN 0.379 nan 8.310 nan 0.000 0.472 150 A N 1.420 123.832 122.820 -0.680 0.000 1.902 150 A HA 0.051 4.372 4.320 0.002 0.000 0.217 150 A C 1.949 179.251 177.584 -0.469 0.000 1.181 150 A CA 1.454 52.898 52.037 -0.988 0.000 0.623 150 A CB -1.094 17.622 19.000 -0.474 0.000 0.818 150 A HN 0.525 nan 8.150 nan 0.000 0.443 151 F N 0.877 120.513 119.950 -0.523 0.000 2.171 151 F HA -0.100 4.428 4.527 0.001 0.000 0.300 151 F C 2.061 177.819 175.800 -0.071 0.000 1.090 151 F CA 1.710 59.532 58.000 -0.297 0.000 1.293 151 F CB -0.227 38.597 39.000 -0.293 0.000 1.013 151 F HN 0.151 nan 8.300 nan 0.000 0.486 152 K N -1.140 119.151 120.400 -0.181 0.000 2.057 152 K HA -0.260 4.061 4.320 0.002 0.000 0.207 152 K C 2.086 178.603 176.600 -0.137 0.000 1.049 152 K CA 1.872 58.044 56.287 -0.191 0.000 0.931 152 K CB -0.764 31.682 32.500 -0.090 0.000 0.714 152 K HN 0.395 nan 8.250 nan 0.000 0.440 153 Y N 0.654 120.808 120.300 -0.243 0.000 2.181 153 Y HA -0.292 4.259 4.550 0.001 0.000 0.288 153 Y C 2.109 177.976 175.900 -0.054 0.000 1.146 153 Y CA 1.481 59.508 58.100 -0.121 0.000 1.164 153 Y CB -0.304 38.078 38.460 -0.130 0.000 0.982 153 Y HN 0.025 nan 8.280 nan 0.000 0.515 154 F N 0.369 120.321 119.950 0.004 0.000 2.095 154 F HA -0.287 4.241 4.527 0.001 0.000 0.298 154 F C 1.876 177.604 175.800 -0.121 0.000 1.104 154 F CA 1.958 59.957 58.000 -0.001 0.000 1.232 154 F CB -0.607 38.392 39.000 -0.002 0.000 0.987 154 F HN 0.029 nan 8.300 nan 0.000 0.475 155 L N -0.126 120.959 121.223 -0.230 0.000 2.083 155 L HA -0.188 4.153 4.340 0.002 0.000 0.209 155 L C 2.735 179.437 176.870 -0.281 0.000 1.083 155 L CA 1.132 55.790 54.840 -0.304 0.000 0.752 155 L CB -1.156 40.689 42.059 -0.357 0.000 0.899 155 L HN 0.274 nan 8.230 nan 0.000 0.433 156 A N -0.484 122.170 122.820 -0.277 0.000 2.014 156 A HA -0.100 4.221 4.320 0.002 0.000 0.218 156 A C 1.848 179.243 177.584 -0.315 0.000 1.163 156 A CA 1.285 53.162 52.037 -0.266 0.000 0.652 156 A CB -0.216 18.629 19.000 -0.258 0.000 0.808 156 A HN 0.463 nan 8.150 nan 0.000 0.449 157 N N -2.616 115.849 118.700 -0.392 0.000 2.171 157 N HA 0.187 4.927 4.740 0.002 0.000 0.212 157 N C -0.956 174.388 175.510 -0.277 0.000 1.184 157 N CA 0.102 52.937 53.050 -0.359 0.000 0.888 157 N CB 0.800 38.982 38.487 -0.509 0.000 1.038 157 N HN 0.411 nan 8.380 nan 0.000 0.517 158 F N 3.209 122.840 119.950 -0.532 0.000 2.710 158 F HA 0.357 4.885 4.527 0.001 0.000 0.345 158 F C -2.390 173.129 175.800 -0.470 0.000 1.362 158 F CA -1.749 55.917 58.000 -0.556 0.000 1.175 158 F CB 1.438 39.876 39.000 -0.936 0.000 1.561 158 F HN -0.163 nan 8.300 nan 0.000 0.593 159 P HA 0.200 nan 4.420 nan 0.000 0.274 159 P C -0.101 177.213 177.300 0.023 0.000 1.246 159 P CA -0.063 62.982 63.100 -0.091 0.000 0.795 159 P CB 1.334 32.961 31.700 -0.121 0.000 1.006 160 S N 0.000 115.731 115.700 0.052 0.000 2.498 160 S HA 0.000 4.471 4.470 0.002 0.000 0.327 160 S CA 0.000 58.260 58.200 0.101 0.000 1.107 160 S CB 0.000 63.242 63.200 0.071 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517