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 3mti_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXIKRPIHXS HDFLAEVLDD ESIVVDATXG NGNDTAFLAG LSKKVYAFDV DATA SEQUENCE QEQALGKTSQ RLSDLGIENT ELILDGHENL DHYVREPIRA AIFNLGYLPS DATA SEQUENCE ADKSXXXKPH TTLEAIEKIL DRLEVGGRLA IXIYYGHDGG DXEKDAVLEY DATA SEQUENCE VIGLDQRVFT AXLYQPLNQI NTPPFLVXLE KLQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.048 52.037 0.018 0.000 0.836 0 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 K N 6.868 127.333 120.400 0.109 0.000 2.297 3 K HA 0.451 4.767 4.320 -0.007 0.000 0.286 3 K C -0.213 176.480 176.600 0.155 0.000 1.053 3 K CA -0.598 55.748 56.287 0.097 0.000 0.940 3 K CB 0.890 33.420 32.500 0.051 0.000 1.019 3 K HN 0.440 nan 8.250 nan 0.000 0.475 4 R N 2.870 123.405 120.500 0.060 0.000 2.756 4 R HA -0.052 4.283 4.340 -0.007 0.000 0.264 4 R C -1.575 174.788 176.300 0.105 0.000 1.026 4 R CA -1.157 54.965 56.100 0.035 0.000 1.121 4 R CB -0.078 30.198 30.300 -0.039 0.000 0.999 4 R HN 0.426 nan 8.270 nan 0.000 0.449 5 P HA -0.213 nan 4.420 nan 0.000 0.217 5 P C 1.134 178.449 177.300 0.025 0.000 1.148 5 P CA 1.265 64.467 63.100 0.170 0.000 0.828 5 P CB 0.043 31.778 31.700 0.058 0.000 0.783 6 I N -2.231 118.286 120.570 -0.088 0.000 2.286 6 I HA -0.149 4.016 4.170 -0.007 0.000 0.245 6 I C 1.749 177.658 176.117 -0.347 0.000 1.104 6 I CA 0.835 61.996 61.300 -0.231 0.000 1.397 6 I CB -0.737 37.090 38.000 -0.288 0.000 1.072 6 I HN 0.030 nan 8.210 nan 0.000 0.417 10 H N 2.149 121.216 119.070 -0.005 0.000 2.326 10 H HA 0.208 4.759 4.556 -0.007 0.000 0.301 10 H C 1.912 177.328 175.328 0.146 0.000 1.081 10 H CA 1.988 58.005 56.048 -0.052 0.000 1.334 10 H CB -0.731 28.657 29.762 -0.622 0.000 1.385 10 H HN 0.611 nan 8.280 nan 0.000 0.504 11 D N -0.272 120.258 120.400 0.218 0.000 2.092 11 D HA -0.202 4.434 4.640 -0.007 0.000 0.193 11 D C 2.097 178.519 176.300 0.204 0.000 0.994 11 D CA 1.018 55.129 54.000 0.184 0.000 0.828 11 D CB -0.397 40.465 40.800 0.104 0.000 0.963 11 D HN 0.195 nan 8.370 nan 0.000 0.450 12 F N 0.742 120.723 119.950 0.052 0.000 2.087 12 F HA -0.182 4.342 4.527 -0.004 0.000 0.299 12 F C 1.956 177.798 175.800 0.070 0.000 1.100 12 F CA 1.526 59.550 58.000 0.040 0.000 1.226 12 F CB -0.402 38.612 39.000 0.023 0.000 0.983 12 F HN 0.054 nan 8.300 nan 0.000 0.479 13 L N -0.648 120.615 121.223 0.067 0.000 2.095 13 L HA -0.053 4.283 4.340 -0.007 0.000 0.204 13 L C 2.790 179.651 176.870 -0.014 0.000 1.080 13 L CA 0.924 55.741 54.840 -0.039 0.000 0.759 13 L CB -1.349 40.780 42.059 0.116 0.000 0.914 13 L HN 0.182 nan 8.230 nan 0.000 0.439 14 A N 0.107 122.983 122.820 0.092 0.000 1.948 14 A HA -0.290 4.025 4.320 -0.007 0.000 0.220 14 A C 2.227 179.810 177.584 -0.001 0.000 1.177 14 A CA 2.020 54.090 52.037 0.054 0.000 0.636 14 A CB -0.594 18.501 19.000 0.158 0.000 0.815 14 A HN 0.490 nan 8.150 nan 0.000 0.449 15 E N -0.234 119.960 120.200 -0.010 0.000 2.209 15 E HA -0.139 4.206 4.350 -0.007 0.000 0.196 15 E C 1.487 178.048 176.600 -0.065 0.000 0.993 15 E CA 1.588 57.968 56.400 -0.033 0.000 0.819 15 E CB -0.081 29.599 29.700 -0.034 0.000 0.745 15 E HN 0.632 nan 8.360 nan 0.000 0.477 16 V N -1.220 118.633 119.914 -0.101 0.000 3.483 16 V HA 0.242 4.358 4.120 -0.007 0.000 0.301 16 V C 0.231 176.286 176.094 -0.065 0.000 1.389 16 V CA -0.443 61.803 62.300 -0.090 0.000 1.101 16 V CB 0.144 31.892 31.823 -0.126 0.000 0.971 16 V HN -0.055 nan 8.190 nan 0.000 0.434 17 L N 3.239 124.426 121.223 -0.060 0.000 2.375 17 L HA 0.745 5.081 4.340 -0.007 0.000 0.271 17 L C -0.159 176.680 176.870 -0.051 0.000 1.107 17 L CA 0.256 55.062 54.840 -0.056 0.000 0.806 17 L CB 1.232 43.247 42.059 -0.073 0.000 1.146 17 L HN 0.767 nan 8.230 nan 0.000 0.447 18 D N -0.892 119.480 120.400 -0.047 0.000 2.664 18 D HA 0.217 4.852 4.640 -0.007 0.000 0.292 18 D C 0.063 176.336 176.300 -0.044 0.000 1.214 18 D CA -0.466 53.509 54.000 -0.042 0.000 0.932 18 D CB 0.391 41.172 40.800 -0.030 0.000 1.420 18 D HN 0.439 nan 8.370 nan 0.000 0.471 19 D N -0.736 119.640 120.400 -0.040 0.000 2.378 19 D HA -0.148 4.488 4.640 -0.007 0.000 0.222 19 D C 0.449 176.730 176.300 -0.032 0.000 0.980 19 D CA 0.796 54.772 54.000 -0.040 0.000 0.907 19 D CB 0.019 40.798 40.800 -0.036 0.000 0.899 19 D HN 0.391 nan 8.370 nan 0.000 0.527 20 E N 0.009 120.195 120.200 -0.023 0.000 2.481 20 E HA 0.124 4.469 4.350 -0.007 0.000 0.198 20 E C 0.071 176.668 176.600 -0.005 0.000 1.027 20 E CA -0.035 56.357 56.400 -0.013 0.000 0.900 20 E CB 0.510 30.206 29.700 -0.007 0.000 0.993 20 E HN 0.087 nan 8.360 nan 0.000 0.482 21 S N 1.644 117.336 115.700 -0.013 0.000 2.548 21 S HA 0.236 4.702 4.470 -0.007 0.000 0.277 21 S C 0.424 175.032 174.600 0.014 0.000 1.315 21 S CA -0.330 57.868 58.200 -0.002 0.000 1.050 21 S CB 0.792 63.982 63.200 -0.017 0.000 0.918 21 S HN 0.072 nan 8.310 nan 0.000 0.497 22 I N 3.733 124.331 120.570 0.048 0.000 2.353 22 I HA 0.392 4.558 4.170 -0.007 0.000 0.293 22 I C -0.090 176.087 176.117 0.101 0.000 0.992 22 I CA -0.372 60.987 61.300 0.098 0.000 1.268 22 I CB 1.041 39.139 38.000 0.163 0.000 1.387 22 I HN 0.256 nan 8.210 nan 0.000 0.478 23 V N 6.854 126.837 119.914 0.115 0.000 2.735 23 V HA 0.461 4.577 4.120 -0.007 0.000 0.310 23 V C -0.160 176.037 176.094 0.172 0.000 1.061 23 V CA -0.756 61.603 62.300 0.099 0.000 0.913 23 V CB 2.852 34.698 31.823 0.039 0.000 1.005 23 V HN 0.417 nan 8.190 nan 0.000 0.428 24 V N 2.837 122.838 119.914 0.144 0.000 2.357 24 V HA 0.372 4.488 4.120 -0.007 0.000 0.284 24 V C -0.505 175.636 176.094 0.079 0.000 1.018 24 V CA -0.486 61.917 62.300 0.173 0.000 0.841 24 V CB 1.698 33.597 31.823 0.127 0.000 0.991 24 V HN 0.895 nan 8.190 nan 0.000 0.437 25 D N 4.190 124.655 120.400 0.107 0.000 2.411 25 D HA 0.424 5.060 4.640 -0.007 0.000 0.225 25 D C 0.875 177.188 176.300 0.021 0.000 1.156 25 D CA -0.033 53.987 54.000 0.034 0.000 0.874 25 D CB 1.890 42.721 40.800 0.052 0.000 1.034 25 D HN 0.571 nan 8.370 nan 0.000 0.502 26 A N 3.261 125.910 122.820 -0.285 0.000 2.119 26 A HA 0.092 4.408 4.320 -0.007 0.000 0.217 26 A C 1.072 178.575 177.584 -0.136 0.000 1.153 26 A CA 1.192 52.932 52.037 -0.495 0.000 0.692 26 A CB -0.192 17.756 19.000 -1.754 0.000 0.799 26 A HN 0.596 nan 8.150 nan 0.000 0.458 30 N N 0.983 119.706 118.700 0.038 0.000 2.521 30 N HA 0.321 5.056 4.740 -0.007 0.000 0.188 30 N C 1.465 176.995 175.510 0.032 0.000 1.146 30 N CA 1.363 54.431 53.050 0.031 0.000 0.893 30 N CB 0.227 38.731 38.487 0.029 0.000 0.975 30 N HN 2.070 nan 8.380 nan 0.000 0.451 31 G N -0.001 108.823 108.800 0.039 0.000 2.132 31 G HA2 -0.337 3.618 3.960 -0.007 0.000 0.234 31 G HA3 -0.337 3.618 3.960 -0.007 0.000 0.234 31 G C 0.751 175.688 174.900 0.061 0.000 0.989 31 G CA 0.268 45.392 45.100 0.040 0.000 0.676 31 G HN 0.384 nan 8.290 nan 0.000 0.522 32 N N 0.928 119.673 118.700 0.075 0.000 2.069 32 N HA -0.048 4.688 4.740 -0.007 0.000 0.191 32 N C 1.699 177.311 175.510 0.169 0.000 1.031 32 N CA 1.694 54.809 53.050 0.109 0.000 0.852 32 N CB -0.219 38.323 38.487 0.091 0.000 1.018 32 N HN 0.515 nan 8.380 nan 0.000 0.423 33 D N -0.519 119.979 120.400 0.163 0.000 2.149 33 D HA -0.032 4.603 4.640 -0.007 0.000 0.201 33 D C 1.690 178.061 176.300 0.118 0.000 0.972 33 D CA 0.968 55.074 54.000 0.176 0.000 0.835 33 D CB -0.553 40.353 40.800 0.177 0.000 0.966 33 D HN 0.219 nan 8.370 nan 0.000 0.476 34 T N 1.074 115.674 114.554 0.076 0.000 2.708 34 T HA -0.121 4.225 4.350 -0.007 0.000 0.266 34 T C 2.073 176.783 174.700 0.017 0.000 1.037 34 T CA 1.559 63.677 62.100 0.030 0.000 1.146 34 T CB -0.277 68.597 68.868 0.010 0.000 0.865 34 T HN 0.190 nan 8.240 nan 0.000 0.435 35 A N 0.824 123.673 122.820 0.048 0.000 1.933 35 A HA -0.043 4.273 4.320 -0.007 0.000 0.218 35 A C 2.018 179.634 177.584 0.053 0.000 1.175 35 A CA 1.448 53.511 52.037 0.042 0.000 0.628 35 A CB -0.842 18.197 19.000 0.065 0.000 0.814 35 A HN 0.527 nan 8.150 nan 0.000 0.444 36 F N 0.273 120.184 119.950 -0.065 0.000 2.149 36 F HA 0.028 4.551 4.527 -0.007 0.000 0.294 36 F C 1.792 177.506 175.800 -0.143 0.000 1.095 36 F CA 1.422 59.351 58.000 -0.117 0.000 1.276 36 F CB -0.244 38.615 39.000 -0.234 0.000 1.023 36 F HN 0.108 nan 8.300 nan 0.000 0.480 37 L N 0.139 121.191 121.223 -0.286 0.000 2.109 37 L HA -0.067 4.268 4.340 -0.007 0.000 0.207 37 L C 2.797 179.503 176.870 -0.273 0.000 1.086 37 L CA 0.941 55.571 54.840 -0.350 0.000 0.760 37 L CB -1.217 40.782 42.059 -0.100 0.000 0.910 37 L HN 0.236 nan 8.230 nan 0.000 0.437 38 A N 0.602 123.315 122.820 -0.178 0.000 1.940 38 A HA -0.159 4.157 4.320 -0.007 0.000 0.219 38 A C 2.307 179.795 177.584 -0.160 0.000 1.176 38 A CA 1.751 53.704 52.037 -0.141 0.000 0.631 38 A CB -1.207 17.730 19.000 -0.104 0.000 0.814 38 A HN 0.446 nan 8.150 nan 0.000 0.446 39 G N -1.239 107.442 108.800 -0.199 0.000 2.776 39 G HA2 0.162 4.118 3.960 -0.007 0.000 0.209 39 G HA3 0.162 4.118 3.960 -0.007 0.000 0.209 39 G C 1.064 175.848 174.900 -0.194 0.000 1.145 39 G CA 0.748 45.742 45.100 -0.177 0.000 0.791 39 G HN 0.458 nan 8.290 nan 0.000 0.530 40 L N 0.420 121.499 121.223 -0.239 0.000 2.966 40 L HA 0.289 4.625 4.340 -0.007 0.000 0.262 40 L C 0.695 177.476 176.870 -0.148 0.000 1.165 40 L CA -0.033 54.677 54.840 -0.217 0.000 0.978 40 L CB 0.521 42.383 42.059 -0.329 0.000 1.337 40 L HN 0.257 nan 8.230 nan 0.000 0.563 41 S N -2.349 113.274 115.700 -0.129 0.000 2.697 41 S HA 0.348 4.813 4.470 -0.007 0.000 0.289 41 S C 0.395 174.950 174.600 -0.074 0.000 1.149 41 S CA -0.786 57.361 58.200 -0.088 0.000 0.850 41 S CB 2.470 65.623 63.200 -0.078 0.000 1.151 41 S HN 0.000 nan 8.310 nan 0.000 0.491 42 K N 0.351 120.719 120.400 -0.053 0.000 2.031 42 K HA 0.109 4.424 4.320 -0.007 0.000 0.205 42 K C 0.268 176.824 176.600 -0.073 0.000 1.049 42 K CA 1.086 57.342 56.287 -0.052 0.000 0.939 42 K CB -0.134 32.349 32.500 -0.030 0.000 0.717 42 K HN 0.627 nan 8.250 nan 0.000 0.438 43 K N 0.066 120.419 120.400 -0.077 0.000 2.542 43 K HA 0.251 4.567 4.320 -0.007 0.000 0.259 43 K C -1.923 174.603 176.600 -0.124 0.000 0.932 43 K CA -0.703 55.499 56.287 -0.141 0.000 0.820 43 K CB 2.374 34.755 32.500 -0.198 0.000 1.345 43 K HN -0.140 nan 8.250 nan 0.000 0.432 44 V N 4.202 124.016 119.914 -0.166 0.000 2.448 44 V HA 0.397 4.512 4.120 -0.007 0.000 0.295 44 V C -1.234 174.758 176.094 -0.171 0.000 1.025 44 V CA -0.741 61.505 62.300 -0.089 0.000 0.859 44 V CB 1.181 32.968 31.823 -0.060 0.000 0.988 44 V HN 0.635 nan 8.190 nan 0.000 0.431 45 Y N 2.912 123.195 120.300 -0.027 0.000 2.326 45 Y HA 0.691 5.237 4.550 -0.007 0.000 0.337 45 Y C 0.532 176.383 175.900 -0.081 0.000 1.023 45 Y CA -0.299 57.745 58.100 -0.092 0.000 1.143 45 Y CB 1.610 40.075 38.460 0.008 0.000 1.183 45 Y HN 0.719 nan 8.280 nan 0.000 0.485 46 A N 4.534 127.298 122.820 -0.093 0.000 2.355 46 A HA 0.832 5.148 4.320 -0.007 0.000 0.317 46 A C -1.501 175.956 177.584 -0.211 0.000 1.094 46 A CA -0.603 51.414 52.037 -0.034 0.000 0.764 46 A CB 0.608 19.591 19.000 -0.027 0.000 1.230 46 A HN 0.652 nan 8.150 nan 0.000 0.448 47 F N 0.959 120.889 119.950 -0.034 0.000 2.522 47 F HA 0.649 5.172 4.527 -0.007 0.000 0.324 47 F C 0.281 176.074 175.800 -0.012 0.000 1.077 47 F CA -0.137 57.842 58.000 -0.036 0.000 0.944 47 F CB 2.269 41.266 39.000 -0.006 0.000 1.175 47 F HN 0.594 nan 8.300 nan 0.000 0.468 48 D N 0.202 120.690 120.400 0.145 0.000 2.663 48 D HA 0.218 4.853 4.640 -0.007 0.000 0.233 48 D C -0.092 176.243 176.300 0.058 0.000 1.240 48 D CA -0.252 53.804 54.000 0.093 0.000 0.774 48 D CB 2.683 43.514 40.800 0.053 0.000 1.443 48 D HN 0.409 nan 8.370 nan 0.000 0.441 49 V N -0.531 119.407 119.914 0.039 0.000 3.649 49 V HA 0.303 4.418 4.120 -0.007 0.000 0.275 49 V C 0.339 176.446 176.094 0.021 0.000 1.281 49 V CA 0.492 62.806 62.300 0.023 0.000 1.143 49 V CB -0.160 31.666 31.823 0.005 0.000 0.892 49 V HN 0.301 nan 8.190 nan 0.000 0.441 50 Q N 0.240 120.053 119.800 0.022 0.000 2.331 50 Q HA 0.581 4.917 4.340 -0.007 0.000 0.267 50 Q C 1.351 177.358 176.000 0.011 0.000 1.006 50 Q CA 0.337 56.151 55.803 0.018 0.000 0.818 50 Q CB 1.935 30.686 28.738 0.022 0.000 1.276 50 Q HN 0.439 nan 8.270 nan 0.000 0.450 51 E N 1.803 122.008 120.200 0.008 0.000 2.097 51 E HA -0.321 4.024 4.350 -0.007 0.000 0.196 51 E C 2.031 178.632 176.600 0.002 0.000 1.000 51 E CA 2.300 58.702 56.400 0.003 0.000 0.804 51 E CB -1.143 28.559 29.700 0.004 0.000 0.740 51 E HN 0.782 nan 8.360 nan 0.000 0.454 52 Q N -0.320 119.484 119.800 0.007 0.000 2.096 52 Q HA 0.153 4.488 4.340 -0.007 0.000 0.204 52 Q C 2.742 178.747 176.000 0.008 0.000 0.982 52 Q CA 2.987 58.794 55.803 0.008 0.000 0.850 52 Q CB -1.037 27.709 28.738 0.012 0.000 0.901 52 Q HN 1.186 nan 8.270 nan 0.000 0.422 53 A N -0.031 122.796 122.820 0.011 0.000 1.969 53 A HA 0.064 4.380 4.320 -0.007 0.000 0.218 53 A C 2.323 179.909 177.584 0.002 0.000 1.169 53 A CA 1.357 53.401 52.037 0.013 0.000 0.635 53 A CB -0.196 18.817 19.000 0.022 0.000 0.810 53 A HN 0.540 nan 8.150 nan 0.000 0.445 54 L N -0.615 120.605 121.223 -0.006 0.000 1.994 54 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 54 L C 2.778 179.638 176.870 -0.017 0.000 1.071 54 L CA 2.195 57.023 54.840 -0.019 0.000 0.745 54 L CB -1.642 40.401 42.059 -0.027 0.000 0.892 54 L HN 0.484 nan 8.230 nan 0.000 0.431 55 G N -0.402 108.392 108.800 -0.010 0.000 2.421 55 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.216 55 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.216 55 G C 1.885 176.782 174.900 -0.006 0.000 1.171 55 G CA 1.626 46.721 45.100 -0.009 0.000 0.775 55 G HN 0.433 nan 8.290 nan 0.000 0.543 56 K N 0.155 120.554 120.400 -0.001 0.000 1.985 56 K HA -0.082 4.234 4.320 -0.007 0.000 0.210 56 K C 2.540 179.140 176.600 0.000 0.000 1.047 56 K CA 2.226 58.514 56.287 0.002 0.000 0.932 56 K CB -1.696 30.809 32.500 0.008 0.000 0.716 56 K HN 0.290 nan 8.250 nan 0.000 0.439 57 T N 0.655 115.209 114.554 -0.001 0.000 2.699 57 T HA -0.173 4.173 4.350 -0.007 0.000 0.268 57 T C 2.366 177.058 174.700 -0.013 0.000 1.036 57 T CA 1.702 63.799 62.100 -0.004 0.000 1.147 57 T CB -0.441 68.422 68.868 -0.007 0.000 0.862 57 T HN 0.505 nan 8.240 nan 0.000 0.446 58 S N 0.625 116.313 115.700 -0.019 0.000 2.351 58 S HA -0.188 4.278 4.470 -0.007 0.000 0.220 58 S C 2.225 176.814 174.600 -0.018 0.000 1.035 58 S CA 1.494 59.680 58.200 -0.024 0.000 1.031 58 S CB -0.455 62.729 63.200 -0.027 0.000 0.928 58 S HN 0.544 nan 8.310 nan 0.000 0.433 59 Q N 1.180 120.972 119.800 -0.012 0.000 2.135 59 Q HA -0.186 4.150 4.340 -0.007 0.000 0.204 59 Q C 2.239 178.235 176.000 -0.007 0.000 0.981 59 Q CA 1.532 57.330 55.803 -0.009 0.000 0.856 59 Q CB -0.371 28.364 28.738 -0.005 0.000 0.902 59 Q HN 0.460 nan 8.270 nan 0.000 0.425 60 R N -0.129 120.369 120.500 -0.004 0.000 2.070 60 R HA -0.073 4.263 4.340 -0.007 0.000 0.233 60 R C 2.710 179.009 176.300 -0.003 0.000 1.137 60 R CA 1.547 57.647 56.100 0.000 0.000 0.945 60 R CB -0.287 30.017 30.300 0.006 0.000 0.845 60 R HN 0.341 nan 8.270 nan 0.000 0.430 61 L N -0.078 121.140 121.223 -0.009 0.000 2.083 61 L HA -0.168 4.168 4.340 -0.007 0.000 0.209 61 L C 2.660 179.519 176.870 -0.020 0.000 1.083 61 L CA 1.235 56.065 54.840 -0.017 0.000 0.752 61 L CB -0.539 41.503 42.059 -0.028 0.000 0.899 61 L HN 0.278 nan 8.230 nan 0.000 0.433 62 S N -0.009 115.680 115.700 -0.019 0.000 2.370 62 S HA -0.210 4.255 4.470 -0.007 0.000 0.226 62 S C 1.596 176.187 174.600 -0.014 0.000 1.033 62 S CA 1.724 59.913 58.200 -0.018 0.000 1.011 62 S CB -0.197 62.992 63.200 -0.017 0.000 0.852 62 S HN 0.408 nan 8.310 nan 0.000 0.457 63 D N 0.877 121.272 120.400 -0.009 0.000 2.264 63 D HA 0.040 4.676 4.640 -0.007 0.000 0.208 63 D C 1.518 177.815 176.300 -0.005 0.000 0.966 63 D CA 0.650 54.647 54.000 -0.006 0.000 0.864 63 D CB -0.136 40.663 40.800 -0.002 0.000 0.933 63 D HN 0.432 nan 8.370 nan 0.000 0.499 64 L N -0.907 120.312 121.223 -0.007 0.000 2.567 64 L HA 0.222 4.558 4.340 -0.007 0.000 0.225 64 L C 1.281 178.143 176.870 -0.014 0.000 1.119 64 L CA 0.221 55.057 54.840 -0.007 0.000 0.871 64 L CB -0.024 42.033 42.059 -0.003 0.000 1.036 64 L HN 0.031 nan 8.230 nan 0.000 0.459 65 G N 1.664 110.453 108.800 -0.018 0.000 2.221 65 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.265 65 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.265 65 G C 0.063 174.944 174.900 -0.030 0.000 1.041 65 G CA -0.083 45.003 45.100 -0.022 0.000 0.807 65 G HN 0.323 nan 8.290 nan 0.000 0.502 66 I N 0.450 121.000 120.570 -0.034 0.000 2.312 66 I HA 0.288 4.453 4.170 -0.007 0.000 0.291 66 I C 1.106 177.193 176.117 -0.051 0.000 1.031 66 I CA -0.611 60.663 61.300 -0.045 0.000 1.293 66 I CB 1.045 39.018 38.000 -0.046 0.000 1.403 66 I HN 0.114 nan 8.210 nan 0.000 0.484 67 E N 4.101 124.266 120.200 -0.058 0.000 2.399 67 E HA -0.016 4.330 4.350 -0.007 0.000 0.205 67 E C 0.547 177.098 176.600 -0.080 0.000 0.906 67 E CA 0.251 56.614 56.400 -0.062 0.000 0.998 67 E CB -0.011 29.657 29.700 -0.052 0.000 1.002 67 E HN 0.745 nan 8.360 nan 0.000 0.501 68 N N 2.136 120.784 118.700 -0.087 0.000 3.115 68 N HA -0.007 4.729 4.740 -0.007 0.000 0.305 68 N C -0.214 175.211 175.510 -0.142 0.000 1.305 68 N CA 0.085 53.070 53.050 -0.109 0.000 1.154 68 N CB -0.082 38.346 38.487 -0.097 0.000 1.454 68 N HN -0.076 nan 8.380 nan 0.000 0.551 69 T N -3.048 111.415 114.554 -0.150 0.000 2.896 69 T HA 0.347 4.693 4.350 -0.007 0.000 0.297 69 T C -1.083 173.489 174.700 -0.213 0.000 1.108 69 T CA -1.021 60.969 62.100 -0.184 0.000 1.004 69 T CB 2.332 71.120 68.868 -0.133 0.000 1.159 69 T HN 0.267 nan 8.240 nan 0.000 0.499 70 E N 1.901 121.938 120.200 -0.272 0.000 2.279 70 E HA 0.457 4.802 4.350 -0.007 0.000 0.252 70 E C -1.193 175.258 176.600 -0.248 0.000 0.894 70 E CA -0.728 55.520 56.400 -0.254 0.000 0.785 70 E CB 0.819 30.324 29.700 -0.324 0.000 1.237 70 E HN 0.648 nan 8.360 nan 0.000 0.418 71 L N 5.673 126.773 121.223 -0.205 0.000 2.290 71 L HA 0.466 4.802 4.340 -0.007 0.000 0.284 71 L C -0.177 176.524 176.870 -0.282 0.000 1.078 71 L CA -0.490 54.219 54.840 -0.218 0.000 0.815 71 L CB 0.761 42.738 42.059 -0.136 0.000 1.162 71 L HN 0.533 nan 8.230 nan 0.000 0.435 72 I N 4.283 124.598 120.570 -0.425 0.000 2.418 72 I HA 0.189 4.354 4.170 -0.007 0.000 0.287 72 I C -0.391 175.547 176.117 -0.299 0.000 1.008 72 I CA -0.561 60.426 61.300 -0.520 0.000 1.104 72 I CB 2.193 39.532 38.000 -1.101 0.000 1.264 72 I HN 0.400 nan 8.210 nan 0.000 0.438 73 L N 6.846 127.972 121.223 -0.162 0.000 2.387 73 L HA 0.446 4.782 4.340 -0.007 0.000 0.267 73 L C -0.875 176.004 176.870 0.016 0.000 1.197 73 L CA 0.853 55.664 54.840 -0.048 0.000 1.070 73 L CB -0.632 41.413 42.059 -0.022 0.000 1.349 73 L HN 0.500 nan 8.230 nan 0.000 0.422 74 D N 1.979 122.425 120.400 0.077 0.000 2.706 74 D HA 0.349 4.985 4.640 -0.007 0.000 0.225 74 D C -0.270 176.151 176.300 0.202 0.000 1.241 74 D CA -0.064 54.043 54.000 0.179 0.000 0.784 74 D CB 1.902 42.889 40.800 0.312 0.000 1.521 74 D HN 0.406 nan 8.370 nan 0.000 0.461 75 G N 0.897 109.757 108.800 0.099 0.000 2.391 75 G HA2 0.008 3.963 3.960 -0.007 0.000 0.234 75 G HA3 0.008 3.963 3.960 -0.007 0.000 0.234 75 G C 1.198 176.079 174.900 -0.032 0.000 1.284 75 G CA 0.157 45.232 45.100 -0.042 0.000 0.873 75 G HN 0.690 nan 8.290 nan 0.000 0.549 76 H N 0.453 119.490 119.070 -0.055 0.000 2.546 76 H HA -0.048 4.504 4.556 -0.007 0.000 0.277 76 H C 1.692 176.849 175.328 -0.286 0.000 1.004 76 H CA 0.933 56.767 56.048 -0.356 0.000 1.231 76 H CB 0.225 29.797 29.762 -0.317 0.000 1.382 76 H HN 0.649 nan 8.280 nan 0.000 0.580 77 E N 2.057 122.298 120.200 0.067 0.000 2.338 77 E HA -0.141 4.204 4.350 -0.007 0.000 0.197 77 E C 0.380 176.922 176.600 -0.097 0.000 1.007 77 E CA 0.408 56.818 56.400 0.017 0.000 0.849 77 E CB -0.332 29.374 29.700 0.010 0.000 0.774 77 E HN 0.449 nan 8.360 nan 0.000 0.506 78 N N 1.295 119.935 118.700 -0.100 0.000 2.295 78 N HA 0.067 4.803 4.740 -0.007 0.000 0.221 78 N C 1.644 177.121 175.510 -0.056 0.000 1.129 78 N CA 0.184 53.145 53.050 -0.148 0.000 0.836 78 N CB 0.203 38.714 38.487 0.039 0.000 1.040 78 N HN 0.268 nan 8.380 nan 0.000 0.494 79 L N 0.087 121.188 121.223 -0.204 0.000 2.079 79 L HA -0.141 4.195 4.340 -0.007 0.000 0.210 79 L C 1.681 178.573 176.870 0.038 0.000 1.081 79 L CA 1.800 56.540 54.840 -0.167 0.000 0.752 79 L CB -0.973 40.806 42.059 -0.467 0.000 0.896 79 L HN -0.044 nan 8.230 nan 0.000 0.433 80 D N -0.719 119.628 120.400 -0.088 0.000 2.221 80 D HA -0.277 4.358 4.640 -0.007 0.000 0.204 80 D C 1.823 178.140 176.300 0.028 0.000 0.982 80 D CA 2.130 56.097 54.000 -0.055 0.000 0.857 80 D CB -1.019 39.730 40.800 -0.084 0.000 0.934 80 D HN 0.688 nan 8.370 nan 0.000 0.475 81 H N -1.591 117.447 119.070 -0.053 0.000 2.428 81 H HA -0.025 4.526 4.556 -0.007 0.000 0.296 81 H C 1.080 176.257 175.328 -0.252 0.000 1.062 81 H CA 1.065 56.992 56.048 -0.201 0.000 1.350 81 H CB 0.045 29.590 29.762 -0.361 0.000 1.403 81 H HN 0.227 nan 8.280 nan 0.000 0.533 82 Y N -0.539 119.857 120.300 0.160 0.000 2.524 82 Y HA 0.154 4.700 4.550 -0.008 0.000 0.270 82 Y C 0.571 176.405 175.900 -0.110 0.000 1.094 82 Y CA -0.083 58.069 58.100 0.086 0.000 1.276 82 Y CB 0.960 39.503 38.460 0.140 0.000 1.130 82 Y HN -0.143 nan 8.280 nan 0.000 0.536 83 V N 3.489 123.351 119.914 -0.087 0.000 2.294 83 V HA 0.208 4.323 4.120 -0.007 0.000 0.272 83 V C 0.596 176.623 176.094 -0.112 0.000 1.027 83 V CA -0.529 61.531 62.300 -0.400 0.000 0.823 83 V CB 0.843 32.377 31.823 -0.481 0.000 1.030 83 V HN 0.360 nan 8.190 nan 0.000 0.457 84 R N 1.728 122.215 120.500 -0.022 0.000 2.312 84 R HA 0.295 4.630 4.340 -0.007 0.000 0.205 84 R C -0.023 176.301 176.300 0.039 0.000 0.904 84 R CA -0.263 55.853 56.100 0.026 0.000 1.052 84 R CB 0.558 30.888 30.300 0.049 0.000 1.014 84 R HN 0.537 nan 8.270 nan 0.000 0.503 85 E N 2.102 122.334 120.200 0.054 0.000 2.280 85 E HA 0.291 4.637 4.350 -0.007 0.000 0.264 85 E C -2.417 174.215 176.600 0.053 0.000 1.064 85 E CA -2.299 54.143 56.400 0.070 0.000 0.900 85 E CB 0.331 30.101 29.700 0.116 0.000 1.123 85 E HN -0.012 nan 8.360 nan 0.000 0.418 86 P HA 0.131 nan 4.420 nan 0.000 0.272 86 P C -0.671 176.663 177.300 0.058 0.000 1.223 86 P CA 0.099 63.227 63.100 0.047 0.000 0.784 86 P CB 0.456 32.179 31.700 0.039 0.000 0.923 87 I N 2.220 122.825 120.570 0.058 0.000 2.339 87 I HA 0.318 4.483 4.170 -0.007 0.000 0.290 87 I C 1.508 177.661 176.117 0.060 0.000 0.994 87 I CA -0.559 60.782 61.300 0.068 0.000 1.191 87 I CB 1.942 39.984 38.000 0.070 0.000 1.343 87 I HN 0.277 nan 8.210 nan 0.000 0.458 88 R N 5.105 125.636 120.500 0.051 0.000 2.066 88 R HA 0.315 4.650 4.340 -0.007 0.000 0.224 88 R C 0.129 176.442 176.300 0.022 0.000 1.122 88 R CA 1.044 57.161 56.100 0.028 0.000 0.974 88 R CB 0.268 30.575 30.300 0.012 0.000 0.871 88 R HN 0.759 nan 8.270 nan 0.000 0.435 89 A N -1.132 121.710 122.820 0.036 0.000 2.572 89 A HA 0.828 5.143 4.320 -0.007 0.000 0.295 89 A C -1.531 176.097 177.584 0.073 0.000 1.072 89 A CA -0.323 51.738 52.037 0.040 0.000 0.691 89 A CB 1.727 20.734 19.000 0.012 0.000 1.291 89 A HN 0.345 nan 8.150 nan 0.000 0.404 90 A N 0.505 123.385 122.820 0.101 0.000 2.594 90 A HA 0.905 5.221 4.320 -0.007 0.000 0.291 90 A C -1.313 176.350 177.584 0.132 0.000 1.105 90 A CA -0.370 51.725 52.037 0.097 0.000 0.694 90 A CB 1.184 20.243 19.000 0.099 0.000 1.291 90 A HN 1.845 nan 8.150 nan 0.000 0.410 91 I N -0.159 120.453 120.570 0.069 0.000 2.722 91 I HA 0.674 4.839 4.170 -0.007 0.000 0.292 91 I C -2.087 174.025 176.117 -0.007 0.000 1.267 91 I CA -0.577 60.796 61.300 0.121 0.000 1.036 91 I CB 1.589 39.667 38.000 0.129 0.000 1.281 91 I HN 0.574 nan 8.210 nan 0.000 0.423 92 F N 4.600 124.553 119.950 0.005 0.000 2.532 92 F HA 0.498 5.022 4.527 -0.006 0.000 0.321 92 F C -0.292 175.505 175.800 -0.006 0.000 1.089 92 F CA -0.616 57.367 58.000 -0.029 0.000 0.926 92 F CB 1.940 40.883 39.000 -0.095 0.000 1.168 92 F HN 0.329 nan 8.300 nan 0.000 0.459 93 N N 2.658 121.467 118.700 0.182 0.000 2.479 93 N HA 0.580 5.315 4.740 -0.007 0.000 0.261 93 N C -1.564 174.026 175.510 0.134 0.000 0.979 93 N CA -0.367 52.754 53.050 0.119 0.000 0.930 93 N CB 1.134 39.674 38.487 0.088 0.000 1.172 93 N HN 0.219 nan 8.380 nan 0.000 0.499 94 L N 0.932 122.208 121.223 0.087 0.000 2.319 94 L HA 0.728 5.064 4.340 -0.007 0.000 0.267 94 L C 1.175 178.097 176.870 0.087 0.000 1.011 94 L CA -0.559 54.330 54.840 0.082 0.000 0.818 94 L CB 1.605 43.677 42.059 0.021 0.000 1.316 94 L HN 0.548 nan 8.230 nan 0.000 0.432 95 G N -0.643 108.220 108.800 0.106 0.000 2.574 95 G HA2 0.169 4.125 3.960 -0.007 0.000 0.248 95 G HA3 0.169 4.125 3.960 -0.007 0.000 0.248 95 G C -1.273 173.771 174.900 0.240 0.000 1.422 95 G CA -0.140 45.052 45.100 0.154 0.000 1.051 95 G HN 0.415 nan 8.290 nan 0.000 0.560 96 Y N 0.180 120.553 120.300 0.121 0.000 2.402 96 Y HA 0.519 5.064 4.550 -0.009 0.000 0.333 96 Y C -0.295 175.576 175.900 -0.048 0.000 1.076 96 Y CA -0.752 57.377 58.100 0.047 0.000 1.299 96 Y CB 0.446 38.761 38.460 -0.242 0.000 1.197 96 Y HN 0.108 nan 8.280 nan 0.000 0.517 97 L N 10.075 130.970 121.223 -0.545 0.000 2.324 97 L HA 0.388 4.724 4.340 -0.007 0.000 0.274 97 L C -2.330 174.053 176.870 -0.812 0.000 1.012 97 L CA -2.185 52.281 54.840 -0.622 0.000 0.859 97 L CB 1.436 43.233 42.059 -0.438 0.000 1.224 97 L HN 0.554 nan 8.230 nan 0.000 0.429 98 P HA 0.032 nan 4.420 nan 0.000 0.267 98 P C -0.057 177.084 177.300 -0.265 0.000 1.205 98 P CA -0.163 62.553 63.100 -0.639 0.000 0.765 98 P CB 0.923 32.411 31.700 -0.353 0.000 0.828 99 S N 2.384 118.004 115.700 -0.134 0.000 2.558 99 S HA 0.273 4.739 4.470 -0.007 0.000 0.288 99 S C 0.649 175.224 174.600 -0.040 0.000 1.318 99 S CA -0.652 57.515 58.200 -0.056 0.000 1.056 99 S CB 0.007 63.206 63.200 -0.003 0.000 0.853 99 S HN 0.657 nan 8.310 nan 0.000 0.505 100 A N 2.013 124.818 122.820 -0.025 0.000 2.483 100 A HA 0.443 4.759 4.320 -0.007 0.000 0.238 100 A C 0.699 178.280 177.584 -0.004 0.000 1.070 100 A CA 0.086 52.116 52.037 -0.013 0.000 0.770 100 A CB -0.927 18.071 19.000 -0.003 0.000 1.008 100 A HN 1.186 nan 8.150 nan 0.000 0.497 101 D N 1.616 122.014 120.400 -0.003 0.000 2.349 101 D HA 0.249 4.885 4.640 -0.007 0.000 0.266 101 D C 0.813 177.115 176.300 0.002 0.000 1.293 101 D CA 0.247 54.247 54.000 0.001 0.000 0.926 101 D CB -0.105 40.696 40.800 0.000 0.000 1.090 101 D HN 0.668 nan 8.370 nan 0.000 0.502 102 K N 0.727 121.130 120.400 0.005 0.000 2.362 102 K HA -0.013 4.302 4.320 -0.007 0.000 0.200 102 K C 1.095 177.698 176.600 0.005 0.000 1.046 102 K CA 0.464 56.755 56.287 0.006 0.000 0.952 102 K CB 0.133 32.637 32.500 0.008 0.000 0.753 102 K HN 0.488 nan 8.250 nan 0.000 0.466 108 P HA 0.118 nan 4.420 nan 0.000 0.267 108 P C -0.145 177.146 177.300 -0.016 0.000 1.200 108 P CA -0.029 63.054 63.100 -0.028 0.000 0.772 108 P CB 0.307 31.966 31.700 -0.068 0.000 0.855 109 H N 1.204 120.224 119.070 -0.083 0.000 3.038 109 H HA -0.053 4.499 4.556 -0.006 0.000 0.338 109 H C 0.985 176.275 175.328 -0.063 0.000 1.041 109 H CA 1.103 57.108 56.048 -0.071 0.000 1.394 109 H CB 0.653 30.366 29.762 -0.080 0.000 1.357 109 H HN 0.390 nan 8.280 nan 0.000 0.600 110 T N 3.287 117.697 114.554 -0.240 0.000 2.751 110 T HA -0.175 4.170 4.350 -0.007 0.000 0.268 110 T C 1.768 176.594 174.700 0.210 0.000 1.045 110 T CA 2.201 64.269 62.100 -0.054 0.000 1.142 110 T CB -0.060 68.698 68.868 -0.183 0.000 0.851 110 T HN 0.652 nan 8.240 nan 0.000 0.474 111 T N 1.847 116.691 114.554 0.483 0.000 2.896 111 T HA 0.103 4.449 4.350 -0.007 0.000 0.263 111 T C 1.874 176.518 174.700 -0.093 0.000 1.050 111 T CA 0.369 62.656 62.100 0.311 0.000 1.140 111 T CB -0.130 68.874 68.868 0.226 0.000 0.877 111 T HN 0.146 nan 8.240 nan 0.000 0.457 112 L N 1.371 122.527 121.223 -0.110 0.000 2.083 112 L HA -0.038 4.298 4.340 -0.007 0.000 0.209 112 L C 2.535 179.209 176.870 -0.328 0.000 1.083 112 L CA 1.742 56.385 54.840 -0.328 0.000 0.752 112 L CB -1.096 40.785 42.059 -0.295 0.000 0.899 112 L HN 0.425 nan 8.230 nan 0.000 0.433 113 E N -0.216 119.892 120.200 -0.154 0.000 2.106 113 E HA -0.187 4.159 4.350 -0.007 0.000 0.192 113 E C 2.181 178.738 176.600 -0.071 0.000 0.984 113 E CA 1.167 57.504 56.400 -0.105 0.000 0.806 113 E CB 0.210 29.878 29.700 -0.054 0.000 0.750 113 E HN 0.420 nan 8.360 nan 0.000 0.458 114 A N 0.875 123.691 122.820 -0.008 0.000 1.898 114 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 114 A C 2.109 179.718 177.584 0.042 0.000 1.181 114 A CA 0.965 53.039 52.037 0.063 0.000 0.620 114 A CB -0.498 18.637 19.000 0.224 0.000 0.819 114 A HN 0.285 nan 8.150 nan 0.000 0.442 115 I N -0.586 119.876 120.570 -0.179 0.000 2.127 115 I HA -0.292 3.873 4.170 -0.007 0.000 0.241 115 I C 2.577 178.628 176.117 -0.110 0.000 1.075 115 I CA 1.975 63.117 61.300 -0.263 0.000 1.334 115 I CB -0.312 37.373 38.000 -0.524 0.000 1.040 115 I HN 0.499 nan 8.210 nan 0.000 0.405 116 E N 1.062 121.167 120.200 -0.160 0.000 2.118 116 E HA -0.271 4.074 4.350 -0.007 0.000 0.195 116 E C 2.146 178.758 176.600 0.019 0.000 0.992 116 E CA 1.370 57.755 56.400 -0.026 0.000 0.804 116 E CB 0.087 29.759 29.700 -0.046 0.000 0.741 116 E HN 0.324 nan 8.360 nan 0.000 0.458 117 K N 0.035 120.431 120.400 -0.008 0.000 2.147 117 K HA -0.119 4.197 4.320 -0.007 0.000 0.205 117 K C 2.018 178.636 176.600 0.031 0.000 1.049 117 K CA 0.848 57.138 56.287 0.006 0.000 0.936 117 K CB 0.048 32.531 32.500 -0.027 0.000 0.722 117 K HN 0.192 nan 8.250 nan 0.000 0.446 118 I N 1.165 121.765 120.570 0.049 0.000 2.163 118 I HA -0.247 3.918 4.170 -0.007 0.000 0.240 118 I C 2.170 178.349 176.117 0.103 0.000 1.081 118 I CA 1.426 62.775 61.300 0.082 0.000 1.353 118 I CB -0.905 37.182 38.000 0.146 0.000 1.054 118 I HN 0.192 nan 8.210 nan 0.000 0.407 119 L N 0.366 121.648 121.223 0.098 0.000 2.012 119 L HA -0.262 4.073 4.340 -0.007 0.000 0.210 119 L C 2.249 179.270 176.870 0.252 0.000 1.073 119 L CA 1.451 56.386 54.840 0.159 0.000 0.748 119 L CB -0.805 41.248 42.059 -0.010 0.000 0.891 119 L HN 0.224 nan 8.230 nan 0.000 0.431 120 D N 0.161 120.667 120.400 0.175 0.000 2.158 120 D HA -0.187 4.449 4.640 -0.007 0.000 0.197 120 D C 2.201 178.568 176.300 0.111 0.000 0.995 120 D CA 1.363 55.449 54.000 0.144 0.000 0.846 120 D CB -0.122 40.735 40.800 0.095 0.000 0.941 120 D HN 0.311 nan 8.370 nan 0.000 0.456 121 R N -0.483 120.075 120.500 0.096 0.000 2.317 121 R HA 0.235 4.571 4.340 -0.007 0.000 0.208 121 R C 0.507 176.856 176.300 0.081 0.000 0.914 121 R CA -0.232 55.911 56.100 0.072 0.000 1.060 121 R CB 0.396 30.723 30.300 0.046 0.000 1.015 121 R HN 0.125 nan 8.270 nan 0.000 0.498 122 L N 2.093 123.385 121.223 0.115 0.000 2.456 122 L HA 0.027 4.362 4.340 -0.007 0.000 0.272 122 L C 0.554 177.473 176.870 0.083 0.000 1.189 122 L CA 0.182 55.091 54.840 0.114 0.000 0.846 122 L CB 0.582 42.747 42.059 0.177 0.000 1.111 122 L HN 0.139 nan 8.230 nan 0.000 0.475 123 E N 1.357 121.592 120.200 0.058 0.000 2.425 123 E HA 0.085 4.430 4.350 -0.007 0.000 0.258 123 E C -0.588 176.028 176.600 0.026 0.000 1.151 123 E CA -0.584 55.837 56.400 0.035 0.000 0.958 123 E CB 0.768 30.483 29.700 0.024 0.000 0.968 123 E HN 0.252 nan 8.360 nan 0.000 0.451 124 V N 1.789 121.704 119.914 0.003 0.000 2.585 124 V HA 0.203 4.319 4.120 -0.007 0.000 0.296 124 V C 1.357 177.447 176.094 -0.006 0.000 1.035 124 V CA 1.529 63.820 62.300 -0.015 0.000 1.084 124 V CB 0.389 32.195 31.823 -0.030 0.000 0.953 124 V HN 1.048 nan 8.190 nan 0.000 0.483 125 G N 3.700 112.497 108.800 -0.004 0.000 2.241 125 G HA2 -0.169 3.786 3.960 -0.007 0.000 0.244 125 G HA3 -0.169 3.786 3.960 -0.007 0.000 0.244 125 G C 0.628 175.520 174.900 -0.013 0.000 0.998 125 G CA -0.003 45.092 45.100 -0.008 0.000 0.621 125 G HN 1.354 nan 8.290 nan 0.000 0.519 126 G N -0.275 108.532 108.800 0.012 0.000 2.606 126 G HA2 0.566 4.521 3.960 -0.007 0.000 0.252 126 G HA3 0.566 4.521 3.960 -0.007 0.000 0.252 126 G C 0.015 174.935 174.900 0.033 0.000 1.206 126 G CA -0.115 44.994 45.100 0.015 0.000 0.861 126 G HN 0.591 nan 8.290 nan 0.000 0.561 127 R N -0.741 119.760 120.500 0.001 0.000 2.744 127 R HA 0.519 4.854 4.340 -0.007 0.000 0.279 127 R C -1.611 174.775 176.300 0.144 0.000 0.977 127 R CA -0.905 55.206 56.100 0.018 0.000 0.906 127 R CB 2.218 32.280 30.300 -0.395 0.000 1.197 127 R HN 0.372 nan 8.270 nan 0.000 0.463 128 L N 1.590 122.981 121.223 0.280 0.000 2.372 128 L HA 0.646 4.981 4.340 -0.007 0.000 0.274 128 L C -1.187 175.888 176.870 0.342 0.000 0.988 128 L CA -0.349 54.651 54.840 0.266 0.000 0.833 128 L CB 1.720 43.896 42.059 0.194 0.000 1.236 128 L HN 0.791 nan 8.230 nan 0.000 0.410 129 A N 6.454 129.471 122.820 0.328 0.000 2.274 129 A HA 0.792 5.108 4.320 -0.007 0.000 0.309 129 A C -0.319 177.377 177.584 0.188 0.000 1.226 129 A CA -0.376 51.816 52.037 0.259 0.000 0.853 129 A CB 0.094 19.273 19.000 0.299 0.000 1.146 129 A HN 0.752 nan 8.150 nan 0.000 0.518 133 Y N 6.384 126.529 120.300 -0.258 0.000 2.349 133 Y HA 0.407 4.952 4.550 -0.009 0.000 0.324 133 Y C -0.191 175.759 175.900 0.082 0.000 1.005 133 Y CA -0.585 57.437 58.100 -0.130 0.000 1.240 133 Y CB 0.888 39.310 38.460 -0.064 0.000 1.117 133 Y HN 0.495 nan 8.280 nan 0.000 0.463 134 Y N 3.947 124.107 120.300 -0.234 0.000 2.089 134 Y HA 0.105 4.649 4.550 -0.010 0.000 0.282 134 Y C 1.822 177.389 175.900 -0.554 0.000 1.139 134 Y CA 1.055 59.003 58.100 -0.253 0.000 1.123 134 Y CB -0.886 37.486 38.460 -0.146 0.000 0.980 134 Y HN 0.803 nan 8.280 nan 0.000 0.493 135 G N -1.427 106.906 108.800 -0.778 0.000 2.693 135 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.226 135 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.226 135 G C 0.836 175.584 174.900 -0.253 0.000 1.354 135 G CA 1.153 45.749 45.100 -0.841 0.000 0.873 135 G HN 0.824 nan 8.290 nan 0.000 0.562 136 H N -0.888 118.107 119.070 -0.125 0.000 2.325 136 H HA -0.237 4.314 4.556 -0.007 0.000 0.293 136 H C 2.507 177.800 175.328 -0.058 0.000 1.106 136 H CA 3.094 59.113 56.048 -0.047 0.000 1.247 136 H CB -1.216 28.542 29.762 -0.007 0.000 1.359 136 H HN 0.879 nan 8.280 nan 0.000 0.488 137 D N 0.193 120.555 120.400 -0.063 0.000 2.190 137 D HA 0.194 4.830 4.640 -0.007 0.000 0.200 137 D C 1.524 177.769 176.300 -0.090 0.000 0.992 137 D CA 1.466 55.435 54.000 -0.052 0.000 0.854 137 D CB -0.868 39.917 40.800 -0.025 0.000 0.936 137 D HN 1.423 nan 8.370 nan 0.000 0.462 138 G N -1.103 107.621 108.800 -0.128 0.000 2.712 138 G HA2 0.395 4.351 3.960 -0.007 0.000 0.686 138 G HA3 0.395 4.351 3.960 -0.007 0.000 0.686 138 G C -0.077 174.532 174.900 -0.486 0.000 1.321 138 G CA -0.331 44.646 45.100 -0.206 0.000 0.813 138 G HN 0.893 nan 8.290 nan 0.000 0.599 139 G N -0.239 108.100 108.800 -0.767 0.000 2.550 139 G HA2 0.745 4.701 3.960 -0.007 0.000 0.293 139 G HA3 0.745 4.701 3.960 -0.007 0.000 0.293 139 G C -1.491 172.680 174.900 -1.215 0.000 1.402 139 G CA 0.815 44.794 45.100 -1.869 0.000 0.784 139 G HN 1.163 nan 8.290 nan 0.000 0.482 143 K N 1.721 122.180 120.400 0.099 0.000 3.237 143 K HA 0.168 4.484 4.320 -0.007 0.000 0.197 143 K C -0.924 175.777 176.600 0.169 0.000 1.133 143 K CA -0.260 56.094 56.287 0.111 0.000 0.944 143 K CB 0.486 33.048 32.500 0.102 0.000 0.952 143 K HN 0.026 nan 8.250 nan 0.000 0.515 144 D N 0.320 120.821 120.400 0.169 0.000 2.303 144 D HA 0.508 5.144 4.640 -0.007 0.000 0.236 144 D C 1.170 177.509 176.300 0.066 0.000 1.068 144 D CA 0.299 54.403 54.000 0.174 0.000 0.830 144 D CB 1.990 43.004 40.800 0.357 0.000 1.109 144 D HN 0.193 nan 8.370 nan 0.000 0.496 145 A N 3.626 126.424 122.820 -0.037 0.000 1.902 145 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 145 A C 2.152 179.743 177.584 0.011 0.000 1.181 145 A CA 1.331 53.347 52.037 -0.035 0.000 0.623 145 A CB -0.419 18.516 19.000 -0.109 0.000 0.818 145 A HN 0.519 nan 8.150 nan 0.000 0.443 146 V N 0.152 120.065 119.914 -0.002 0.000 2.261 146 V HA -0.263 3.852 4.120 -0.007 0.000 0.246 146 V C 2.573 178.728 176.094 0.101 0.000 1.047 146 V CA 1.958 64.267 62.300 0.016 0.000 1.015 146 V CB -0.860 30.945 31.823 -0.030 0.000 0.642 146 V HN 0.568 nan 8.190 nan 0.000 0.446 147 L N 0.155 121.454 121.223 0.127 0.000 2.012 147 L HA -0.210 4.126 4.340 -0.007 0.000 0.210 147 L C 3.076 179.995 176.870 0.081 0.000 1.073 147 L CA 2.153 57.065 54.840 0.120 0.000 0.748 147 L CB -1.111 41.034 42.059 0.143 0.000 0.891 147 L HN 0.550 nan 8.230 nan 0.000 0.431 148 E N -0.272 119.978 120.200 0.083 0.000 2.085 148 E HA -0.336 4.009 4.350 -0.007 0.000 0.194 148 E C 1.907 178.548 176.600 0.068 0.000 0.994 148 E CA 1.786 58.224 56.400 0.063 0.000 0.801 148 E CB -1.290 28.447 29.700 0.060 0.000 0.743 148 E HN 0.659 nan 8.360 nan 0.000 0.453 149 Y N 0.529 120.811 120.300 -0.031 0.000 2.145 149 Y HA -0.143 4.404 4.550 -0.006 0.000 0.286 149 Y C 2.534 178.400 175.900 -0.056 0.000 1.145 149 Y CA 1.909 59.980 58.100 -0.049 0.000 1.148 149 Y CB -0.123 38.291 38.460 -0.077 0.000 0.981 149 Y HN 0.126 nan 8.280 nan 0.000 0.507 150 V N 0.699 120.573 119.914 -0.066 0.000 2.307 150 V HA -0.329 3.786 4.120 -0.007 0.000 0.245 150 V C 2.348 178.361 176.094 -0.134 0.000 1.045 150 V CA 2.085 64.300 62.300 -0.142 0.000 1.024 150 V CB -0.682 31.128 31.823 -0.021 0.000 0.651 150 V HN 0.465 nan 8.190 nan 0.000 0.449 151 I N 1.094 121.625 120.570 -0.065 0.000 2.145 151 I HA -0.248 3.918 4.170 -0.007 0.000 0.244 151 I C 2.446 178.519 176.117 -0.073 0.000 1.075 151 I CA 1.967 63.239 61.300 -0.046 0.000 1.332 151 I CB -0.892 37.099 38.000 -0.016 0.000 1.033 151 I HN 0.452 nan 8.210 nan 0.000 0.410 152 G N 0.978 109.709 108.800 -0.114 0.000 2.679 152 G HA2 0.041 3.996 3.960 -0.007 0.000 0.212 152 G HA3 0.041 3.996 3.960 -0.007 0.000 0.212 152 G C 0.785 175.589 174.900 -0.160 0.000 1.137 152 G CA -0.177 44.849 45.100 -0.124 0.000 0.787 152 G HN 0.158 nan 8.290 nan 0.000 0.534 153 L N 0.825 121.921 121.223 -0.211 0.000 2.461 153 L HA 0.140 4.476 4.340 -0.007 0.000 0.272 153 L C 0.267 177.140 176.870 0.006 0.000 1.197 153 L CA -0.713 54.047 54.840 -0.134 0.000 0.836 153 L CB 0.693 42.647 42.059 -0.174 0.000 1.105 153 L HN -0.026 nan 8.230 nan 0.000 0.477 154 D N 2.573 123.016 120.400 0.072 0.000 2.363 154 D HA -0.044 4.592 4.640 -0.007 0.000 0.263 154 D C 1.109 177.457 176.300 0.081 0.000 1.258 154 D CA -0.055 53.981 54.000 0.061 0.000 0.907 154 D CB 1.052 41.884 40.800 0.053 0.000 1.107 154 D HN 0.561 nan 8.370 nan 0.000 0.495 155 Q N 3.417 123.247 119.800 0.051 0.000 2.443 155 Q HA -0.179 4.156 4.340 -0.007 0.000 0.213 155 Q C 0.943 176.960 176.000 0.028 0.000 0.982 155 Q CA 1.034 56.868 55.803 0.051 0.000 0.894 155 Q CB -0.026 28.731 28.738 0.032 0.000 0.947 155 Q HN 0.446 nan 8.270 nan 0.000 0.480 156 R N 0.085 120.588 120.500 0.005 0.000 2.246 156 R HA 0.084 4.420 4.340 -0.007 0.000 0.199 156 R C 1.761 178.016 176.300 -0.074 0.000 0.984 156 R CA 0.739 56.825 56.100 -0.024 0.000 1.015 156 R CB 0.420 30.707 30.300 -0.022 0.000 0.930 156 R HN 0.116 nan 8.270 nan 0.000 0.475 157 V N -0.403 119.447 119.914 -0.106 0.000 2.922 157 V HA 0.161 4.276 4.120 -0.007 0.000 0.242 157 V C 0.107 175.869 176.094 -0.553 0.000 1.094 157 V CA 0.898 63.001 62.300 -0.328 0.000 1.106 157 V CB 0.074 31.699 31.823 -0.330 0.000 0.799 157 V HN -0.024 nan 8.190 nan 0.000 0.474 158 F N -0.618 119.336 119.950 0.007 0.000 2.576 158 F HA 0.599 5.121 4.527 -0.009 0.000 0.313 158 F C 0.094 175.907 175.800 0.022 0.000 1.078 158 F CA -0.626 57.386 58.000 0.020 0.000 0.921 158 F CB 1.946 40.953 39.000 0.011 0.000 1.232 158 F HN -0.351 nan 8.300 nan 0.000 0.459 159 T N 2.279 116.981 114.554 0.248 0.000 2.771 159 T HA 0.786 5.131 4.350 -0.007 0.000 0.281 159 T C -0.280 174.516 174.700 0.161 0.000 0.982 159 T CA -0.444 61.754 62.100 0.163 0.000 0.978 159 T CB 1.229 70.172 68.868 0.126 0.000 0.930 159 T HN 0.737 nan 8.240 nan 0.000 0.447 163 Y N 4.697 124.997 120.300 -0.001 0.000 2.332 163 Y HA 0.724 5.269 4.550 -0.009 0.000 0.326 163 Y C -0.889 175.030 175.900 0.032 0.000 0.978 163 Y CA -0.032 58.062 58.100 -0.011 0.000 1.205 163 Y CB 1.282 39.713 38.460 -0.048 0.000 1.131 163 Y HN 0.754 nan 8.280 nan 0.000 0.462 164 Q N 6.443 126.052 119.800 -0.319 0.000 2.340 164 Q HA 0.673 5.009 4.340 -0.007 0.000 0.276 164 Q C -3.143 172.683 176.000 -0.290 0.000 1.048 164 Q CA -2.283 53.380 55.803 -0.233 0.000 0.832 164 Q CB 2.413 31.086 28.738 -0.109 0.000 1.373 164 Q HN 0.404 nan 8.270 nan 0.000 0.409 165 P HA 0.125 nan 4.420 nan 0.000 0.271 165 P C -0.422 176.806 177.300 -0.119 0.000 1.216 165 P CA -0.173 62.825 63.100 -0.169 0.000 0.771 165 P CB 0.749 32.382 31.700 -0.113 0.000 0.864 166 L N 2.191 123.352 121.223 -0.104 0.000 2.408 166 L HA 0.096 4.432 4.340 -0.007 0.000 0.215 166 L C 1.110 177.946 176.870 -0.057 0.000 1.081 166 L CA 0.785 55.578 54.840 -0.080 0.000 0.840 166 L CB -0.183 41.833 42.059 -0.072 0.000 1.002 166 L HN 0.495 nan 8.230 nan 0.000 0.468 167 N N -1.774 116.896 118.700 -0.051 0.000 2.365 167 N HA 0.107 4.842 4.740 -0.007 0.000 0.257 167 N C -0.190 175.303 175.510 -0.028 0.000 1.287 167 N CA -0.367 52.661 53.050 -0.036 0.000 0.882 167 N CB 0.565 39.032 38.487 -0.033 0.000 1.250 167 N HN 0.132 nan 8.380 nan 0.000 0.507 168 Q N 0.184 119.968 119.800 -0.027 0.000 2.245 168 Q HA 0.303 4.638 4.340 -0.007 0.000 0.256 168 Q C 0.298 176.295 176.000 -0.005 0.000 0.942 168 Q CA -0.749 55.044 55.803 -0.016 0.000 0.896 168 Q CB 2.407 31.136 28.738 -0.016 0.000 1.272 168 Q HN 0.209 nan 8.270 nan 0.000 0.442 169 I N 1.492 122.062 120.570 0.000 0.000 2.141 169 I HA -0.160 4.006 4.170 -0.007 0.000 0.236 169 I C 0.157 176.283 176.117 0.014 0.000 1.071 169 I CA 0.969 62.272 61.300 0.003 0.000 1.345 169 I CB 0.167 38.168 38.000 0.002 0.000 1.066 169 I HN 0.574 nan 8.210 nan 0.000 0.406 170 N N 0.896 119.611 118.700 0.026 0.000 2.475 170 N HA 0.021 4.757 4.740 -0.007 0.000 0.267 170 N C -0.311 175.240 175.510 0.068 0.000 1.169 170 N CA 0.185 53.264 53.050 0.048 0.000 0.947 170 N CB 0.369 38.894 38.487 0.063 0.000 1.061 170 N HN 0.062 nan 8.380 nan 0.000 0.466 171 T N 4.235 118.836 114.554 0.079 0.000 2.736 171 T HA 0.091 4.436 4.350 -0.007 0.000 0.275 171 T C -2.137 172.679 174.700 0.193 0.000 0.962 171 T CA -1.054 61.103 62.100 0.095 0.000 1.214 171 T CB -0.155 68.759 68.868 0.077 0.000 0.904 171 T HN 0.332 nan 8.240 nan 0.000 0.529 172 P HA 0.449 nan 4.420 nan 0.000 0.279 172 P C -2.823 174.610 177.300 0.221 0.000 1.276 172 P CA -2.014 61.176 63.100 0.150 0.000 0.801 172 P CB -0.271 31.447 31.700 0.029 0.000 1.127 173 P HA 0.219 nan 4.420 nan 0.000 0.272 173 P C -0.729 176.609 177.300 0.064 0.000 1.223 173 P CA 0.186 63.325 63.100 0.065 0.000 0.784 173 P CB 0.085 31.709 31.700 -0.126 0.000 0.923 174 F N 0.772 120.675 119.950 -0.079 0.000 2.598 174 F HA 0.788 5.316 4.527 0.000 0.000 0.327 174 F C -1.361 174.416 175.800 -0.038 0.000 1.057 174 F CA -1.630 56.318 58.000 -0.087 0.000 0.957 174 F CB 0.954 39.879 39.000 -0.125 0.000 1.278 174 F HN 0.083 nan 8.300 nan 0.000 0.484 175 L N 2.708 124.020 121.223 0.148 0.000 2.346 175 L HA 0.815 5.151 4.340 -0.007 0.000 0.276 175 L C -1.235 175.700 176.870 0.109 0.000 1.006 175 L CA -0.697 54.181 54.840 0.064 0.000 0.817 175 L CB 1.781 43.900 42.059 0.100 0.000 1.272 175 L HN 0.673 nan 8.230 nan 0.000 0.421 179 E N 2.745 123.179 120.200 0.390 0.000 2.266 179 E HA 0.396 4.741 4.350 -0.007 0.000 0.268 179 E C -1.397 175.410 176.600 0.344 0.000 0.879 179 E CA -0.910 55.684 56.400 0.323 0.000 0.762 179 E CB 2.362 32.212 29.700 0.249 0.000 1.199 179 E HN 0.451 nan 8.360 nan 0.000 0.422 180 K N 4.611 125.158 120.400 0.245 0.000 2.297 180 K HA 0.201 4.517 4.320 -0.007 0.000 0.286 180 K C 0.511 177.066 176.600 -0.076 0.000 1.053 180 K CA -0.141 56.156 56.287 0.016 0.000 0.940 180 K CB 0.602 33.116 32.500 0.024 0.000 1.019 180 K HN 0.607 nan 8.250 nan 0.000 0.475 181 L N 2.802 123.910 121.223 -0.191 0.000 2.298 181 L HA 0.010 4.346 4.340 -0.007 0.000 0.209 181 L C 0.246 177.041 176.870 -0.125 0.000 1.084 181 L CA 0.251 55.020 54.840 -0.118 0.000 0.816 181 L CB -0.021 41.979 42.059 -0.098 0.000 0.967 181 L HN 0.708 nan 8.230 nan 0.000 0.460 182 Q N 0.000 119.687 119.800 -0.188 0.000 2.315 182 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 182 Q CA 0.000 55.723 55.803 -0.134 0.000 1.022 182 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481