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 1g0u_1_D DATA FIRST_RESID 12 DATA SEQUENCE VSTFSPEGRL FQVEYSLEAI KLGSTAIGIA TKEGVVLGVE KRATSPLLES DATA SEQUENCE DSIEKIVEID RHIGCAMSGL TADARSMIEH ARTAAVTHNL YYDEDINVES DATA SEQUENCE LTQSVCDLAA AAXXXAMSRP FGVALLIAGH DADGYQLFHA EPSGTFYRYN DATA SEQUENCE AKAIGSGSEG AQAELLNESX XXLTLKEAEL LVLKILKQVM EXXEKLDNAQ DATA SEQUENCE LSCITKQDGF KIYDNEKTAE LIXKELKEKE AAE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.050 176.094 -0.073 0.000 1.182 12 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 12 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 13 S N 0.186 115.830 115.700 -0.093 0.000 2.843 13 S HA 0.455 4.925 4.470 -0.000 0.000 0.249 13 S C 0.162 174.625 174.600 -0.228 0.000 1.047 13 S CA 0.365 58.459 58.200 -0.177 0.000 1.042 13 S CB 0.216 63.329 63.200 -0.145 0.000 0.936 13 S HN 0.574 nan 8.310 nan 0.000 0.531 14 T N 2.561 117.048 114.554 -0.112 0.000 2.837 14 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 14 T C -0.622 174.044 174.700 -0.058 0.000 0.984 14 T CA -0.235 61.855 62.100 -0.017 0.000 1.049 14 T CB 0.429 69.400 68.868 0.172 0.000 0.947 14 T HN 0.200 nan 8.240 nan 0.000 0.472 15 F N 2.430 122.381 119.950 0.001 0.000 2.379 15 F HA 0.437 4.964 4.527 -0.000 0.000 0.332 15 F C 1.349 177.018 175.800 -0.219 0.000 1.096 15 F CA -1.038 56.874 58.000 -0.146 0.000 1.105 15 F CB 1.033 39.977 39.000 -0.093 0.000 1.189 15 F HN 0.619 nan 8.300 nan 0.000 0.515 16 S N 2.608 118.131 115.700 -0.295 0.000 2.669 16 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 16 S C -2.077 172.471 174.600 -0.087 0.000 1.225 16 S CA -1.097 56.857 58.200 -0.410 0.000 0.991 16 S CB 1.294 64.039 63.200 -0.758 0.000 0.987 16 S HN 0.378 nan 8.310 nan 0.000 0.552 17 P HA 0.066 nan 4.420 nan 0.000 0.226 17 P C 0.684 177.951 177.300 -0.055 0.000 1.153 17 P CA 0.773 63.870 63.100 -0.004 0.000 0.777 17 P CB 0.036 31.757 31.700 0.036 0.000 0.794 18 E N -1.205 118.948 120.200 -0.078 0.000 2.427 18 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 18 E C 1.325 177.843 176.600 -0.137 0.000 1.028 18 E CA 0.780 57.128 56.400 -0.087 0.000 0.864 18 E CB -0.706 28.952 29.700 -0.070 0.000 0.813 18 E HN 0.128 nan 8.360 nan 0.000 0.514 19 G N 0.783 109.468 108.800 -0.192 0.000 2.140 19 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.211 19 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.211 19 G C -0.073 174.695 174.900 -0.219 0.000 1.013 19 G CA -0.021 44.878 45.100 -0.336 0.000 0.705 19 G HN 0.128 nan 8.290 nan 0.000 0.508 20 R N -1.049 119.399 120.500 -0.087 0.000 2.854 20 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 20 R C -0.003 176.282 176.300 -0.025 0.000 0.996 20 R CA -1.040 55.049 56.100 -0.018 0.000 0.961 20 R CB 1.402 31.638 30.300 -0.106 0.000 1.182 20 R HN 0.138 nan 8.270 nan 0.000 0.479 21 L N 2.937 124.136 121.223 -0.039 0.000 2.283 21 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 21 L C 0.953 177.669 176.870 -0.256 0.000 1.073 21 L CA -0.197 54.535 54.840 -0.180 0.000 0.822 21 L CB 0.316 42.284 42.059 -0.151 0.000 1.186 21 L HN 0.656 nan 8.230 nan 0.000 0.436 22 F N 0.905 120.696 119.950 -0.264 0.000 2.024 22 F HA -0.337 4.190 4.527 -0.000 0.000 0.296 22 F C 2.412 177.722 175.800 -0.816 0.000 1.137 22 F CA 1.488 59.121 58.000 -0.612 0.000 1.200 22 F CB -0.153 38.544 39.000 -0.505 0.000 0.954 22 F HN 0.598 nan 8.300 nan 0.000 0.497 23 Q N 0.182 119.851 119.800 -0.219 0.000 2.181 23 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 23 Q C 2.481 178.450 176.000 -0.050 0.000 0.980 23 Q CA 1.343 57.086 55.803 -0.100 0.000 0.862 23 Q CB -0.900 27.827 28.738 -0.017 0.000 0.905 23 Q HN 0.366 nan 8.270 nan 0.000 0.429 24 V N 1.464 121.331 119.914 -0.079 0.000 2.270 24 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 24 V C 2.283 178.384 176.094 0.012 0.000 1.043 24 V CA 1.677 63.963 62.300 -0.023 0.000 1.014 24 V CB -0.424 31.380 31.823 -0.031 0.000 0.645 24 V HN 0.270 nan 8.190 nan 0.000 0.447 25 E N -0.236 119.941 120.200 -0.039 0.000 2.038 25 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 25 E C 2.226 178.951 176.600 0.208 0.000 1.000 25 E CA 1.615 58.044 56.400 0.048 0.000 0.803 25 E CB -0.570 29.133 29.700 0.005 0.000 0.750 25 E HN 0.659 nan 8.360 nan 0.000 0.448 26 Y N 1.326 121.683 120.300 0.096 0.000 2.165 26 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 26 Y C 2.792 178.732 175.900 0.067 0.000 1.155 26 Y CA 0.738 58.887 58.100 0.082 0.000 1.164 26 Y CB -1.397 37.113 38.460 0.084 0.000 0.978 26 Y HN 0.023 nan 8.280 nan 0.000 0.513 27 S N 0.109 115.941 115.700 0.221 0.000 2.365 27 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 27 S C 2.072 176.753 174.600 0.136 0.000 1.039 27 S CA 1.387 59.675 58.200 0.147 0.000 1.033 27 S CB -0.467 62.795 63.200 0.103 0.000 0.887 27 S HN 0.255 nan 8.310 nan 0.000 0.447 28 L N 1.896 123.200 121.223 0.135 0.000 2.131 28 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 28 L C 2.698 179.636 176.870 0.115 0.000 1.092 28 L CA 1.613 56.527 54.840 0.123 0.000 0.759 28 L CB -0.944 41.186 42.059 0.117 0.000 0.903 28 L HN 0.310 nan 8.230 nan 0.000 0.435 29 E N -0.496 119.782 120.200 0.129 0.000 2.028 29 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 29 E C 2.328 178.973 176.600 0.075 0.000 0.988 29 E CA 1.286 57.744 56.400 0.097 0.000 0.799 29 E CB -0.412 29.345 29.700 0.096 0.000 0.755 29 E HN 0.416 nan 8.360 nan 0.000 0.447 30 A N 1.310 124.181 122.820 0.084 0.000 1.997 30 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 30 A C 2.313 179.934 177.584 0.063 0.000 1.172 30 A CA 1.341 53.419 52.037 0.067 0.000 0.645 30 A CB -0.766 18.281 19.000 0.079 0.000 0.813 30 A HN 0.211 nan 8.150 nan 0.000 0.454 31 I N -0.834 119.781 120.570 0.075 0.000 2.252 31 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 31 I C 2.215 178.364 176.117 0.053 0.000 1.102 31 I CA 1.479 62.822 61.300 0.072 0.000 1.385 31 I CB -0.245 37.812 38.000 0.095 0.000 1.064 31 I HN 0.281 nan 8.210 nan 0.000 0.414 32 K N 0.766 121.195 120.400 0.049 0.000 2.360 32 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 32 K C 1.594 178.207 176.600 0.021 0.000 1.046 32 K CA 0.924 57.229 56.287 0.030 0.000 0.945 32 K CB -0.081 32.436 32.500 0.029 0.000 0.750 32 K HN 0.391 nan 8.250 nan 0.000 0.464 33 L N 0.189 121.428 121.223 0.026 0.000 2.591 33 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 33 L C 1.156 178.036 176.870 0.017 0.000 1.133 33 L CA -0.403 54.448 54.840 0.018 0.000 0.880 33 L CB -0.393 41.678 42.059 0.020 0.000 1.033 33 L HN 0.057 nan 8.230 nan 0.000 0.450 34 G N -0.417 108.394 108.800 0.020 0.000 2.477 34 G HA2 0.366 4.326 3.960 -0.000 0.000 0.304 34 G HA3 0.366 4.326 3.960 -0.000 0.000 0.304 34 G C -0.127 174.778 174.900 0.009 0.000 1.175 34 G CA -0.313 44.797 45.100 0.017 0.000 0.907 34 G HN 0.056 nan 8.290 nan 0.000 0.509 35 S N -0.389 115.315 115.700 0.007 0.000 2.566 35 S HA 0.175 4.645 4.470 -0.000 0.000 0.280 35 S C 0.795 175.393 174.600 -0.003 0.000 1.343 35 S CA -0.058 58.142 58.200 0.001 0.000 1.036 35 S CB 0.529 63.730 63.200 0.002 0.000 0.866 35 S HN 0.658 nan 8.310 nan 0.000 0.526 36 T N 2.508 117.056 114.554 -0.010 0.000 2.919 36 T HA 0.514 4.864 4.350 -0.000 0.000 0.302 36 T C 0.112 174.800 174.700 -0.019 0.000 1.031 36 T CA -0.349 61.739 62.100 -0.020 0.000 1.127 36 T CB 0.721 69.573 68.868 -0.025 0.000 0.952 36 T HN 0.754 nan 8.240 nan 0.000 0.540 37 A N 2.993 125.798 122.820 -0.026 0.000 2.422 37 A HA 0.822 5.142 4.320 -0.000 0.000 0.302 37 A C -0.926 176.633 177.584 -0.042 0.000 1.041 37 A CA -0.785 51.238 52.037 -0.022 0.000 0.708 37 A CB 0.991 19.988 19.000 -0.005 0.000 1.257 37 A HN 0.806 nan 8.150 nan 0.000 0.414 38 I N 0.969 121.515 120.570 -0.041 0.000 2.722 38 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 38 I C 0.285 176.376 176.117 -0.042 0.000 1.161 38 I CA -0.576 60.690 61.300 -0.057 0.000 1.032 38 I CB 2.874 40.840 38.000 -0.058 0.000 1.244 38 I HN 0.803 nan 8.210 nan 0.000 0.421 39 G N 5.692 114.465 108.800 -0.045 0.000 2.701 39 G HA2 0.832 4.792 3.960 -0.000 0.000 0.300 39 G HA3 0.832 4.792 3.960 -0.000 0.000 0.300 39 G C -1.362 173.523 174.900 -0.026 0.000 1.410 39 G CA -0.410 44.678 45.100 -0.021 0.000 1.014 39 G HN 0.444 nan 8.290 nan 0.000 0.509 40 I N 1.018 121.576 120.570 -0.021 0.000 2.533 40 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 40 I C 0.100 176.207 176.117 -0.016 0.000 1.056 40 I CA -1.063 60.225 61.300 -0.020 0.000 1.057 40 I CB 2.506 40.487 38.000 -0.031 0.000 1.240 40 I HN 0.589 nan 8.210 nan 0.000 0.423 41 A N 4.251 127.068 122.820 -0.005 0.000 2.273 41 A HA 0.752 5.072 4.320 -0.000 0.000 0.315 41 A C 0.032 177.600 177.584 -0.026 0.000 1.256 41 A CA -0.406 51.628 52.037 -0.005 0.000 0.851 41 A CB 0.681 19.703 19.000 0.036 0.000 1.172 41 A HN 0.774 nan 8.150 nan 0.000 0.508 42 T N -0.426 114.074 114.554 -0.091 0.000 2.844 42 T HA 0.475 4.824 4.350 -0.000 0.000 0.274 42 T C 0.525 175.149 174.700 -0.127 0.000 0.991 42 T CA -0.495 61.547 62.100 -0.096 0.000 0.983 42 T CB 0.917 69.715 68.868 -0.116 0.000 1.310 42 T HN 0.406 nan 8.240 nan 0.000 0.596 43 K N -0.151 120.203 120.400 -0.078 0.000 2.387 43 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 43 K C 1.041 177.608 176.600 -0.055 0.000 1.022 43 K CA 0.161 56.457 56.287 0.014 0.000 1.128 43 K CB 0.294 32.833 32.500 0.065 0.000 0.853 43 K HN 0.596 nan 8.250 nan 0.000 0.523 44 E N -0.209 119.832 120.200 -0.265 0.000 2.572 44 E HA 0.141 4.491 4.350 -0.000 0.000 0.220 44 E C 0.297 176.575 176.600 -0.536 0.000 0.945 44 E CA -0.307 55.949 56.400 -0.239 0.000 1.070 44 E CB 1.434 31.067 29.700 -0.111 0.000 1.090 44 E HN 0.295 nan 8.360 nan 0.000 0.506 45 G N 0.064 108.274 108.800 -0.983 0.000 2.356 45 G HA2 0.174 4.134 3.960 -0.000 0.000 0.288 45 G HA3 0.174 4.134 3.960 -0.000 0.000 0.288 45 G C -1.741 172.880 174.900 -0.465 0.000 1.302 45 G CA -0.777 43.786 45.100 -0.895 0.000 0.887 45 G HN -0.043 nan 8.290 nan 0.000 0.521 46 V N -0.224 119.593 119.914 -0.160 0.000 2.638 46 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 46 V C -0.125 175.953 176.094 -0.025 0.000 1.052 46 V CA -0.698 61.581 62.300 -0.036 0.000 0.885 46 V CB 1.684 33.561 31.823 0.089 0.000 0.999 46 V HN 0.863 nan 8.190 nan 0.000 0.424 47 V N 5.423 125.312 119.914 -0.042 0.000 2.581 47 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 47 V C -0.761 175.304 176.094 -0.050 0.000 1.041 47 V CA -0.696 61.558 62.300 -0.077 0.000 0.907 47 V CB 1.789 33.559 31.823 -0.087 0.000 0.994 47 V HN 0.590 nan 8.190 nan 0.000 0.442 48 L N 3.481 124.661 121.223 -0.072 0.000 2.404 48 L HA 0.860 5.200 4.340 -0.000 0.000 0.272 48 L C 0.186 177.011 176.870 -0.075 0.000 0.980 48 L CA 0.245 55.068 54.840 -0.029 0.000 0.836 48 L CB 1.676 43.764 42.059 0.049 0.000 1.238 48 L HN 0.828 nan 8.230 nan 0.000 0.408 49 G N 2.681 111.446 108.800 -0.059 0.000 2.524 49 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 49 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 49 G C -1.413 173.465 174.900 -0.035 0.000 1.279 49 G CA -0.411 44.651 45.100 -0.064 0.000 0.974 49 G HN 0.688 nan 8.290 nan 0.000 0.484 50 V N -1.364 118.534 119.914 -0.027 0.000 3.160 50 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 50 V C -0.799 175.287 176.094 -0.013 0.000 1.181 50 V CA -1.166 61.126 62.300 -0.015 0.000 1.047 50 V CB 1.996 33.818 31.823 -0.003 0.000 1.068 50 V HN 0.859 nan 8.190 nan 0.000 0.441 51 E N 0.818 121.013 120.200 -0.009 0.000 2.166 51 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 51 E C -0.149 176.450 176.600 -0.001 0.000 0.941 51 E CA -0.743 55.653 56.400 -0.006 0.000 0.784 51 E CB 2.179 31.874 29.700 -0.007 0.000 1.115 51 E HN 0.699 nan 8.360 nan 0.000 0.399 52 K N 2.195 122.596 120.400 0.001 0.000 1.980 52 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 52 K C 0.235 176.837 176.600 0.004 0.000 1.043 52 K CA 0.950 57.239 56.287 0.004 0.000 0.938 52 K CB -0.105 32.398 32.500 0.005 0.000 0.724 52 K HN 0.643 nan 8.250 nan 0.000 0.438 53 R N -0.328 120.173 120.500 0.003 0.000 3.055 53 R HA -0.162 4.178 4.340 -0.000 0.000 0.265 53 R C -1.398 174.904 176.300 0.004 0.000 0.947 53 R CA 0.198 56.300 56.100 0.003 0.000 0.652 53 R CB -1.759 28.542 30.300 0.003 0.000 1.367 53 R HN 0.288 nan 8.270 nan 0.000 0.441 54 A N 1.953 124.776 122.820 0.004 0.000 2.454 54 A HA 0.230 4.550 4.320 -0.000 0.000 0.260 54 A C 1.439 179.025 177.584 0.004 0.000 1.106 54 A CA 0.408 52.448 52.037 0.005 0.000 0.780 54 A CB 0.511 19.514 19.000 0.005 0.000 1.044 54 A HN 0.647 nan 8.150 nan 0.000 0.498 55 T N -0.310 114.246 114.554 0.004 0.000 3.439 55 T HA 0.375 4.725 4.350 -0.000 0.000 0.251 55 T C 0.393 175.095 174.700 0.004 0.000 1.108 55 T CA 0.484 62.586 62.100 0.004 0.000 0.982 55 T CB -0.854 68.017 68.868 0.005 0.000 1.024 55 T HN 1.622 nan 8.240 nan 0.000 0.573 56 S N 0.803 116.505 115.700 0.003 0.000 2.707 56 S HA 0.352 4.821 4.470 -0.000 0.000 0.270 56 S C -2.885 171.717 174.600 0.003 0.000 1.031 56 S CA -0.707 57.495 58.200 0.003 0.000 0.866 56 S CB 0.993 64.195 63.200 0.003 0.000 1.114 56 S HN 0.039 nan 8.310 nan 0.000 0.465 57 P HA 0.351 nan 4.420 nan 0.000 0.268 57 P C 1.038 178.340 177.300 0.003 0.000 1.329 57 P CA -0.048 63.053 63.100 0.003 0.000 0.899 57 P CB 0.068 31.770 31.700 0.002 0.000 1.378 58 L N -0.714 120.511 121.223 0.004 0.000 2.375 58 L HA 0.111 4.451 4.340 -0.000 0.000 0.215 58 L C 1.383 178.255 176.870 0.004 0.000 1.108 58 L CA 0.048 54.891 54.840 0.004 0.000 0.830 58 L CB -0.102 41.959 42.059 0.004 0.000 0.959 58 L HN 0.065 nan 8.230 nan 0.000 0.457 59 L N 1.990 123.216 121.223 0.005 0.000 2.453 59 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 59 L C 0.128 177.002 176.870 0.006 0.000 1.182 59 L CA 0.592 55.436 54.840 0.006 0.000 0.858 59 L CB 0.525 42.587 42.059 0.006 0.000 1.120 59 L HN 0.233 nan 8.230 nan 0.000 0.474 60 E N 3.407 123.611 120.200 0.007 0.000 2.003 60 E HA 0.022 4.372 4.350 -0.000 0.000 0.279 60 E C 1.322 177.927 176.600 0.008 0.000 1.132 60 E CA 0.123 56.527 56.400 0.007 0.000 0.888 60 E CB 0.558 30.263 29.700 0.008 0.000 1.056 60 E HN 0.747 nan 8.360 nan 0.000 0.399 61 S N 3.107 118.812 115.700 0.008 0.000 2.413 61 S HA -0.301 4.169 4.470 -0.000 0.000 0.237 61 S C 1.415 176.021 174.600 0.011 0.000 1.044 61 S CA 1.955 60.160 58.200 0.009 0.000 1.024 61 S CB -0.362 62.843 63.200 0.008 0.000 0.829 61 S HN 0.650 nan 8.310 nan 0.000 0.475 62 D N 2.354 122.761 120.400 0.011 0.000 2.310 62 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 62 D C 1.635 177.944 176.300 0.015 0.000 0.965 62 D CA 0.970 54.978 54.000 0.014 0.000 0.879 62 D CB -0.721 40.087 40.800 0.014 0.000 0.921 62 D HN 0.625 nan 8.370 nan 0.000 0.510 63 S N -0.285 115.423 115.700 0.013 0.000 2.743 63 S HA 0.152 4.622 4.470 -0.000 0.000 0.230 63 S C 0.407 175.015 174.600 0.014 0.000 0.950 63 S CA -0.736 57.472 58.200 0.014 0.000 0.976 63 S CB -0.983 62.224 63.200 0.012 0.000 0.779 63 S HN 0.260 nan 8.310 nan 0.000 0.487 64 I N 1.898 122.476 120.570 0.014 0.000 2.359 64 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 64 I C -0.159 175.968 176.117 0.017 0.000 1.018 64 I CA -0.264 61.045 61.300 0.014 0.000 1.173 64 I CB 1.312 39.319 38.000 0.011 0.000 1.326 64 I HN 0.236 nan 8.210 nan 0.000 0.462 65 E N 6.812 127.023 120.200 0.018 0.000 2.014 65 E HA 0.239 4.589 4.350 -0.000 0.000 0.275 65 E C -0.025 176.587 176.600 0.020 0.000 0.997 65 E CA -0.135 56.279 56.400 0.023 0.000 0.804 65 E CB 1.040 30.754 29.700 0.022 0.000 1.090 65 E HN 0.489 nan 8.360 nan 0.000 0.401 66 K N 2.370 122.785 120.400 0.025 0.000 2.477 66 K HA 0.317 4.637 4.320 -0.000 0.000 0.208 66 K C -0.000 176.621 176.600 0.035 0.000 1.117 66 K CA 0.078 56.378 56.287 0.021 0.000 1.039 66 K CB 0.985 33.494 32.500 0.015 0.000 0.937 66 K HN 0.373 nan 8.250 nan 0.000 0.570 67 I N 2.305 122.913 120.570 0.063 0.000 2.439 67 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 67 I C -0.660 175.557 176.117 0.167 0.000 1.021 67 I CA -1.212 60.162 61.300 0.123 0.000 1.091 67 I CB 1.912 39.999 38.000 0.146 0.000 1.242 67 I HN -0.268 nan 8.210 nan 0.000 0.439 68 V N 1.811 121.779 119.914 0.089 0.000 2.914 68 V HA 0.571 4.690 4.120 -0.000 0.000 0.314 68 V C -0.451 175.455 176.094 -0.314 0.000 1.084 68 V CA -0.811 61.496 62.300 0.012 0.000 0.963 68 V CB 1.998 33.794 31.823 -0.046 0.000 1.025 68 V HN 0.804 nan 8.190 nan 0.000 0.432 69 E N 1.361 121.401 120.200 -0.266 0.000 2.229 69 E HA 0.463 4.813 4.350 -0.000 0.000 0.283 69 E C -0.084 176.314 176.600 -0.336 0.000 1.030 69 E CA -0.412 55.630 56.400 -0.597 0.000 0.836 69 E CB 1.670 31.349 29.700 -0.035 0.000 1.068 69 E HN 0.771 nan 8.360 nan 0.000 0.401 70 I N 2.896 123.230 120.570 -0.392 0.000 2.729 70 I HA 0.103 4.273 4.170 -0.000 0.000 0.256 70 I C 0.520 176.550 176.117 -0.146 0.000 1.115 70 I CA 0.415 61.578 61.300 -0.228 0.000 1.446 70 I CB 0.460 38.314 38.000 -0.244 0.000 1.176 70 I HN 0.573 nan 8.210 nan 0.000 0.446 71 D N -1.994 118.317 120.400 -0.150 0.000 2.615 71 D HA 0.248 4.888 4.640 -0.000 0.000 0.267 71 D C 0.647 176.988 176.300 0.068 0.000 1.236 71 D CA -0.623 53.378 54.000 0.002 0.000 0.839 71 D CB 1.331 42.193 40.800 0.104 0.000 1.380 71 D HN -0.221 nan 8.370 nan 0.000 0.433 72 R N -0.480 120.126 120.500 0.177 0.000 2.174 72 R HA -0.195 4.144 4.340 -0.000 0.000 0.253 72 R C 0.988 177.451 176.300 0.272 0.000 1.165 72 R CA 1.711 57.937 56.100 0.210 0.000 0.984 72 R CB -0.299 30.104 30.300 0.171 0.000 0.873 72 R HN 0.531 nan 8.270 nan 0.000 0.456 73 H N -2.055 117.059 119.070 0.072 0.000 2.505 73 H HA 0.358 4.914 4.556 -0.000 0.000 0.286 73 H C -0.156 175.224 175.328 0.087 0.000 1.072 73 H CA -0.304 55.804 56.048 0.102 0.000 1.141 73 H CB -0.126 29.693 29.762 0.096 0.000 1.550 73 H HN 0.052 nan 8.280 nan 0.000 0.547 74 I N 0.608 121.013 120.570 -0.274 0.000 2.649 74 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 74 I C -0.435 175.412 176.117 -0.451 0.000 1.222 74 I CA -0.839 60.256 61.300 -0.341 0.000 1.046 74 I CB 2.512 40.221 38.000 -0.484 0.000 1.272 74 I HN 0.298 nan 8.210 nan 0.000 0.425 75 G N 3.820 112.343 108.800 -0.462 0.000 2.574 75 G HA2 0.743 4.703 3.960 -0.000 0.000 0.299 75 G HA3 0.743 4.703 3.960 -0.000 0.000 0.299 75 G C -1.335 173.369 174.900 -0.326 0.000 1.298 75 G CA -0.669 43.861 45.100 -0.951 0.000 0.952 75 G HN 0.844 nan 8.290 nan 0.000 0.477 76 C N -0.353 118.788 119.300 -0.265 0.000 2.888 76 C HA 0.956 5.416 4.460 -0.000 0.000 0.308 76 C C 0.094 175.076 174.990 -0.014 0.000 1.213 76 C CA -0.365 58.606 59.018 -0.078 0.000 1.461 76 C CB 1.003 28.688 27.740 -0.091 0.000 1.934 76 C HN 1.475 nan 8.230 nan 0.000 0.474 77 A N 4.555 127.392 122.820 0.028 0.000 2.355 77 A HA 0.941 5.261 4.320 -0.000 0.000 0.324 77 A C -0.374 177.224 177.584 0.024 0.000 1.117 77 A CA -0.592 51.466 52.037 0.035 0.000 0.785 77 A CB 1.246 20.273 19.000 0.044 0.000 1.254 77 A HN 1.620 nan 8.150 nan 0.000 0.453 78 M N 0.034 119.643 119.600 0.015 0.000 2.716 78 M HA 0.865 5.345 4.480 -0.000 0.000 0.307 78 M C -0.627 175.684 176.300 0.019 0.000 1.223 78 M CA -0.544 54.763 55.300 0.011 0.000 0.871 78 M CB 2.192 34.783 32.600 -0.015 0.000 1.739 78 M HN 0.616 nan 8.290 nan 0.000 0.475 79 S N 0.142 115.858 115.700 0.027 0.000 2.605 79 S HA 0.796 5.266 4.470 -0.000 0.000 0.279 79 S C -0.648 173.975 174.600 0.040 0.000 1.166 79 S CA 0.445 58.662 58.200 0.030 0.000 0.975 79 S CB 1.209 64.427 63.200 0.031 0.000 1.111 79 S HN 1.598 nan 8.310 nan 0.000 0.465 80 G N 2.847 111.667 108.800 0.033 0.000 2.291 80 G HA2 0.085 4.045 3.960 -0.000 0.000 0.249 80 G HA3 0.085 4.045 3.960 -0.000 0.000 0.249 80 G C -1.579 173.343 174.900 0.037 0.000 1.340 80 G CA -0.865 44.261 45.100 0.044 0.000 1.017 80 G HN 0.851 nan 8.290 nan 0.000 0.470 81 L N 2.652 123.903 121.223 0.047 0.000 2.536 81 L HA 0.154 4.494 4.340 -0.000 0.000 0.282 81 L C 2.408 179.297 176.870 0.032 0.000 1.174 81 L CA 0.518 55.384 54.840 0.044 0.000 0.989 81 L CB -0.023 42.073 42.059 0.062 0.000 1.311 81 L HN 0.914 nan 8.230 nan 0.000 0.455 82 T N -1.098 113.466 114.554 0.017 0.000 2.803 82 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 82 T C 1.914 176.611 174.700 -0.006 0.000 1.052 82 T CA 1.090 63.191 62.100 0.001 0.000 1.136 82 T CB -0.022 68.847 68.868 0.002 0.000 0.864 82 T HN 0.620 nan 8.240 nan 0.000 0.467 83 A N 2.350 125.176 122.820 0.011 0.000 1.948 83 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 83 A C 2.106 179.698 177.584 0.012 0.000 1.177 83 A CA 1.945 53.991 52.037 0.013 0.000 0.636 83 A CB -0.954 18.062 19.000 0.027 0.000 0.815 83 A HN 0.487 nan 8.150 nan 0.000 0.449 84 D N -0.047 120.370 120.400 0.030 0.000 2.182 84 D HA -0.035 4.604 4.640 -0.000 0.000 0.201 84 D C 2.041 178.245 176.300 -0.160 0.000 0.986 84 D CA 1.358 55.390 54.000 0.053 0.000 0.847 84 D CB -0.301 40.600 40.800 0.168 0.000 0.942 84 D HN 0.468 nan 8.370 nan 0.000 0.467 85 A N 0.642 123.359 122.820 -0.171 0.000 2.119 85 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 85 A C 2.019 179.486 177.584 -0.195 0.000 1.153 85 A CA 0.622 52.506 52.037 -0.255 0.000 0.692 85 A CB -0.131 18.773 19.000 -0.159 0.000 0.799 85 A HN -0.012 nan 8.150 nan 0.000 0.458 86 R N 1.030 121.466 120.500 -0.107 0.000 2.097 86 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 86 R C 2.516 178.777 176.300 -0.064 0.000 1.135 86 R CA 2.031 58.093 56.100 -0.063 0.000 0.934 86 R CB -1.493 28.794 30.300 -0.021 0.000 0.846 86 R HN 0.714 nan 8.270 nan 0.000 0.431 87 S N 0.725 116.392 115.700 -0.055 0.000 2.382 87 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 87 S C 2.160 176.722 174.600 -0.063 0.000 1.027 87 S CA 1.338 59.532 58.200 -0.010 0.000 0.991 87 S CB -0.358 62.893 63.200 0.084 0.000 0.823 87 S HN 0.232 nan 8.310 nan 0.000 0.469 88 M N 0.643 120.099 119.600 -0.240 0.000 2.213 88 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 88 M C 1.708 177.934 176.300 -0.123 0.000 1.062 88 M CA 1.052 56.191 55.300 -0.269 0.000 1.105 88 M CB -0.530 31.777 32.600 -0.489 0.000 1.385 88 M HN 0.283 nan 8.290 nan 0.000 0.417 89 I N 0.040 120.544 120.570 -0.109 0.000 2.193 89 I HA -0.177 3.992 4.170 -0.000 0.000 0.240 89 I C 2.376 178.474 176.117 -0.030 0.000 1.084 89 I CA 1.405 62.660 61.300 -0.074 0.000 1.365 89 I CB -1.498 36.457 38.000 -0.075 0.000 1.064 89 I HN 0.240 nan 8.210 nan 0.000 0.410 90 E N 0.931 121.123 120.200 -0.013 0.000 2.086 90 E HA -0.324 4.025 4.350 -0.000 0.000 0.200 90 E C 2.297 178.915 176.600 0.030 0.000 1.012 90 E CA 2.126 58.530 56.400 0.006 0.000 0.812 90 E CB -0.495 29.216 29.700 0.018 0.000 0.743 90 E HN 0.624 nan 8.360 nan 0.000 0.453 91 H N -0.969 118.070 119.070 -0.053 0.000 2.357 91 H HA 0.061 4.616 4.556 -0.000 0.000 0.301 91 H C 1.844 177.129 175.328 -0.072 0.000 1.082 91 H CA 1.861 57.880 56.048 -0.049 0.000 1.342 91 H CB -0.254 29.486 29.762 -0.036 0.000 1.389 91 H HN 0.232 nan 8.280 nan 0.000 0.511 92 A N 1.008 123.902 122.820 0.123 0.000 1.908 92 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 92 A C 2.409 179.948 177.584 -0.074 0.000 1.181 92 A CA 1.743 53.792 52.037 0.020 0.000 0.627 92 A CB -0.525 18.449 19.000 -0.042 0.000 0.818 92 A HN 0.498 nan 8.150 nan 0.000 0.445 93 R N -1.118 119.340 120.500 -0.070 0.000 2.075 93 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 93 R C 2.372 178.621 176.300 -0.086 0.000 1.140 93 R CA 1.905 57.962 56.100 -0.072 0.000 0.928 93 R CB -1.046 29.221 30.300 -0.054 0.000 0.834 93 R HN 0.489 nan 8.270 nan 0.000 0.429 94 T N 1.005 115.497 114.554 -0.104 0.000 2.721 94 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 94 T C 1.865 176.458 174.700 -0.178 0.000 1.038 94 T CA 1.667 63.689 62.100 -0.130 0.000 1.145 94 T CB -0.326 68.456 68.868 -0.143 0.000 0.858 94 T HN 0.447 nan 8.240 nan 0.000 0.459 95 A N 0.957 123.626 122.820 -0.251 0.000 1.969 95 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 95 A C 2.600 180.115 177.584 -0.116 0.000 1.169 95 A CA 1.661 53.556 52.037 -0.236 0.000 0.635 95 A CB -0.902 17.925 19.000 -0.287 0.000 0.810 95 A HN 0.522 nan 8.150 nan 0.000 0.445 96 A N -0.569 122.200 122.820 -0.086 0.000 1.855 96 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 96 A C 2.226 179.827 177.584 0.029 0.000 1.191 96 A CA 1.613 53.638 52.037 -0.020 0.000 0.613 96 A CB -1.054 17.938 19.000 -0.012 0.000 0.829 96 A HN 0.327 nan 8.150 nan 0.000 0.442 97 V N -0.162 119.749 119.914 -0.005 0.000 2.233 97 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 97 V C 2.797 178.884 176.094 -0.012 0.000 1.050 97 V CA 2.675 64.977 62.300 0.004 0.000 1.010 97 V CB -1.192 30.623 31.823 -0.013 0.000 0.637 97 V HN 0.627 nan 8.190 nan 0.000 0.444 98 T N -1.438 113.066 114.554 -0.082 0.000 2.699 98 T HA -0.317 4.033 4.350 -0.000 0.000 0.268 98 T C 1.795 176.376 174.700 -0.199 0.000 1.036 98 T CA 2.293 64.272 62.100 -0.202 0.000 1.147 98 T CB -0.422 68.259 68.868 -0.313 0.000 0.862 98 T HN 0.759 nan 8.240 nan 0.000 0.446 99 H N 1.101 120.080 119.070 -0.152 0.000 2.389 99 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 99 H C 2.384 177.767 175.328 0.091 0.000 1.081 99 H CA 1.632 57.661 56.048 -0.032 0.000 1.345 99 H CB -0.175 29.545 29.762 -0.069 0.000 1.393 99 H HN 0.307 nan 8.280 nan 0.000 0.520 100 N N -0.001 118.804 118.700 0.176 0.000 2.188 100 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 100 N C 1.990 177.557 175.510 0.095 0.000 1.018 100 N CA 1.082 54.217 53.050 0.142 0.000 0.858 100 N CB -0.033 38.513 38.487 0.099 0.000 0.989 100 N HN 0.393 nan 8.380 nan 0.000 0.426 101 L N 0.517 121.789 121.223 0.082 0.000 2.056 101 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 101 L C 1.662 178.644 176.870 0.186 0.000 1.078 101 L CA 1.511 56.423 54.840 0.120 0.000 0.749 101 L CB -0.871 41.272 42.059 0.139 0.000 0.901 101 L HN 0.140 nan 8.230 nan 0.000 0.433 102 Y N -1.780 118.465 120.300 -0.091 0.000 2.457 102 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 102 Y C 1.330 176.916 175.900 -0.524 0.000 1.125 102 Y CA 0.463 58.386 58.100 -0.294 0.000 1.254 102 Y CB -0.487 37.772 38.460 -0.335 0.000 1.012 102 Y HN 0.273 nan 8.280 nan 0.000 0.555 103 Y N -1.369 118.886 120.300 -0.075 0.000 2.563 103 Y HA 0.205 4.755 4.550 -0.000 0.000 0.250 103 Y C 0.284 176.151 175.900 -0.054 0.000 1.126 103 Y CA -0.761 57.265 58.100 -0.123 0.000 1.231 103 Y CB 0.361 38.631 38.460 -0.318 0.000 1.288 103 Y HN -0.062 nan 8.280 nan 0.000 0.537 104 D N 2.341 122.799 120.400 0.096 0.000 2.737 104 D HA -0.209 4.430 4.640 -0.000 0.000 0.238 104 D C -0.233 176.120 176.300 0.089 0.000 1.157 104 D CA 1.638 55.681 54.000 0.072 0.000 0.694 104 D CB -0.581 40.242 40.800 0.039 0.000 1.021 104 D HN 0.723 nan 8.370 nan 0.000 0.420 105 E N -1.092 119.181 120.200 0.121 0.000 2.432 105 E HA 0.426 4.776 4.350 -0.000 0.000 0.279 105 E C -1.514 175.155 176.600 0.114 0.000 1.099 105 E CA -1.159 55.305 56.400 0.106 0.000 0.859 105 E CB 0.601 30.384 29.700 0.140 0.000 1.402 105 E HN -0.093 nan 8.360 nan 0.000 0.451 106 D N 1.189 121.577 120.400 -0.020 0.000 2.264 106 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 106 D C -0.218 176.007 176.300 -0.125 0.000 1.113 106 D CA -0.300 53.585 54.000 -0.192 0.000 0.871 106 D CB 1.174 41.659 40.800 -0.525 0.000 1.167 106 D HN 0.428 nan 8.370 nan 0.000 0.447 107 I N 2.045 122.539 120.570 -0.126 0.000 2.754 107 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 107 I C 0.460 176.494 176.117 -0.139 0.000 1.166 107 I CA -0.213 60.810 61.300 -0.462 0.000 1.417 107 I CB 0.386 38.117 38.000 -0.449 0.000 1.382 107 I HN 0.179 nan 8.210 nan 0.000 0.588 108 N N 4.337 122.882 118.700 -0.259 0.000 2.520 108 N HA 0.063 4.803 4.740 -0.000 0.000 0.273 108 N C 1.096 176.517 175.510 -0.148 0.000 1.155 108 N CA -0.545 52.424 53.050 -0.135 0.000 0.967 108 N CB 1.582 39.982 38.487 -0.145 0.000 1.092 108 N HN 0.458 nan 8.380 nan 0.000 0.457 109 V N 2.109 121.968 119.914 -0.092 0.000 2.282 109 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 109 V C 2.277 178.172 176.094 -0.332 0.000 1.057 109 V CA 1.692 63.908 62.300 -0.139 0.000 1.032 109 V CB -0.577 31.268 31.823 0.038 0.000 0.645 109 V HN 0.795 nan 8.190 nan 0.000 0.447 110 E N 0.539 120.551 120.200 -0.313 0.000 2.038 110 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 110 E C 2.389 178.697 176.600 -0.486 0.000 1.000 110 E CA 1.975 58.046 56.400 -0.549 0.000 0.803 110 E CB -0.165 29.430 29.700 -0.176 0.000 0.750 110 E HN 0.639 nan 8.360 nan 0.000 0.448 111 S N 1.787 117.308 115.700 -0.299 0.000 2.365 111 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 111 S C 1.911 176.337 174.600 -0.291 0.000 1.039 111 S CA 1.180 59.224 58.200 -0.261 0.000 1.033 111 S CB -0.462 62.595 63.200 -0.238 0.000 0.887 111 S HN 0.344 nan 8.310 nan 0.000 0.447 112 L N 1.872 122.914 121.223 -0.302 0.000 1.989 112 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 112 L C 2.149 178.826 176.870 -0.323 0.000 1.071 112 L CA 2.121 56.803 54.840 -0.264 0.000 0.749 112 L CB -1.947 39.964 42.059 -0.248 0.000 0.890 112 L HN 0.316 nan 8.230 nan 0.000 0.431 113 T N -0.045 114.211 114.554 -0.496 0.000 2.652 113 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 113 T C 1.714 175.978 174.700 -0.727 0.000 1.039 113 T CA 1.965 63.665 62.100 -0.667 0.000 1.153 113 T CB -0.290 67.921 68.868 -1.095 0.000 0.863 113 T HN 0.344 nan 8.240 nan 0.000 0.428 114 Q N 1.300 120.609 119.800 -0.818 0.000 2.112 114 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 114 Q C 2.403 178.252 176.000 -0.252 0.000 0.987 114 Q CA 2.212 57.689 55.803 -0.544 0.000 0.858 114 Q CB -0.846 27.714 28.738 -0.297 0.000 0.905 114 Q HN 0.477 nan 8.270 nan 0.000 0.420 115 S N -1.481 114.106 115.700 -0.188 0.000 2.399 115 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 115 S C 1.770 176.367 174.600 -0.004 0.000 1.022 115 S CA 1.270 59.461 58.200 -0.015 0.000 0.983 115 S CB -0.295 62.926 63.200 0.036 0.000 0.803 115 S HN 0.310 nan 8.310 nan 0.000 0.480 116 V N 0.978 120.817 119.914 -0.125 0.000 2.323 116 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 116 V C 2.715 178.700 176.094 -0.182 0.000 1.041 116 V CA 1.691 63.873 62.300 -0.196 0.000 1.025 116 V CB -1.218 30.498 31.823 -0.179 0.000 0.656 116 V HN 0.648 nan 8.190 nan 0.000 0.451 117 C N 0.294 119.497 119.300 -0.163 0.000 2.413 117 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 117 C C 2.549 177.521 174.990 -0.030 0.000 1.265 117 C CA 1.006 59.989 59.018 -0.059 0.000 1.752 117 C CB -1.117 26.623 27.740 -0.000 0.000 1.998 117 C HN 0.586 nan 8.230 nan 0.000 0.489 118 D N 0.495 120.863 120.400 -0.053 0.000 2.158 118 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 118 D C 2.011 178.282 176.300 -0.049 0.000 0.995 118 D CA 0.796 54.780 54.000 -0.027 0.000 0.846 118 D CB -0.485 40.310 40.800 -0.008 0.000 0.941 118 D HN 0.428 nan 8.370 nan 0.000 0.456 119 L N 0.131 121.279 121.223 -0.125 0.000 2.056 119 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 119 L C 2.187 179.051 176.870 -0.010 0.000 1.078 119 L CA 1.245 56.007 54.840 -0.130 0.000 0.749 119 L CB -0.321 41.531 42.059 -0.346 0.000 0.901 119 L HN -0.004 nan 8.230 nan 0.000 0.433 120 A N 0.311 123.162 122.820 0.052 0.000 1.859 120 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 120 A C 2.285 179.837 177.584 -0.054 0.000 1.209 120 A CA 2.265 54.350 52.037 0.079 0.000 0.639 120 A CB -1.107 17.975 19.000 0.136 0.000 0.835 120 A HN 0.549 nan 8.150 nan 0.000 0.450 121 A N -0.699 122.102 122.820 -0.031 0.000 2.239 121 A HA 0.443 4.762 4.320 -0.000 0.000 0.209 121 A C 1.448 178.987 177.584 -0.075 0.000 1.171 121 A CA 0.892 52.897 52.037 -0.054 0.000 0.768 121 A CB -0.987 17.999 19.000 -0.024 0.000 0.790 121 A HN 1.282 nan 8.150 nan 0.000 0.478 122 A N 0.614 123.385 122.820 -0.081 0.000 2.993 122 A HA 0.521 4.841 4.320 -0.000 0.000 0.281 122 A C 0.939 178.452 177.584 -0.119 0.000 1.847 122 A CA 0.436 52.425 52.037 -0.079 0.000 1.470 122 A CB -1.294 17.669 19.000 -0.062 0.000 1.028 122 A HN 0.905 nan 8.150 nan 0.000 0.604 128 M N -0.283 119.262 119.600 -0.090 0.000 2.346 128 M HA 0.333 4.813 4.480 -0.000 0.000 0.287 128 M C 0.580 176.815 176.300 -0.109 0.000 1.100 128 M CA 0.246 55.485 55.300 -0.101 0.000 0.950 128 M CB 1.285 33.790 32.600 -0.158 0.000 1.815 128 M HN 0.873 nan 8.290 nan 0.000 0.497 129 S N 3.301 118.955 115.700 -0.076 0.000 2.392 129 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 129 S C 0.708 175.264 174.600 -0.072 0.000 1.041 129 S CA 1.567 59.730 58.200 -0.063 0.000 1.026 129 S CB -0.451 62.727 63.200 -0.037 0.000 0.845 129 S HN 0.908 nan 8.310 nan 0.000 0.465 130 R N 0.111 120.553 120.500 -0.096 0.000 2.836 130 R HA 0.701 5.041 4.340 -0.000 0.000 0.269 130 R C -3.605 172.601 176.300 -0.157 0.000 1.010 130 R CA -2.330 53.718 56.100 -0.086 0.000 0.930 130 R CB 0.085 30.365 30.300 -0.034 0.000 1.218 130 R HN 0.004 nan 8.270 nan 0.000 0.473 131 P HA 0.101 nan 4.420 nan 0.000 0.273 131 P C -0.845 176.374 177.300 -0.136 0.000 1.250 131 P CA -0.185 62.814 63.100 -0.169 0.000 0.793 131 P CB 0.298 31.965 31.700 -0.054 0.000 1.011 132 F N -0.321 119.630 119.950 0.001 0.000 2.471 132 F HA 0.278 4.805 4.527 -0.000 0.000 0.353 132 F C 1.731 177.542 175.800 0.019 0.000 1.113 132 F CA -0.024 57.978 58.000 0.004 0.000 1.262 132 F CB 0.444 39.439 39.000 -0.008 0.000 1.146 132 F HN 0.276 nan 8.300 nan 0.000 0.578 133 G N 2.692 111.648 108.800 0.260 0.000 3.943 133 G HA2 0.419 4.379 3.960 -0.000 0.000 0.275 133 G HA3 0.419 4.379 3.960 -0.000 0.000 0.275 133 G C -1.150 173.825 174.900 0.125 0.000 1.234 133 G CA -0.127 45.067 45.100 0.156 0.000 1.522 133 G HN 0.528 nan 8.290 nan 0.000 0.636 134 V N -0.736 119.255 119.914 0.127 0.000 3.108 134 V HA 0.796 4.916 4.120 -0.000 0.000 0.287 134 V C -1.251 174.877 176.094 0.057 0.000 1.436 134 V CA -0.278 62.061 62.300 0.066 0.000 1.001 134 V CB 1.731 33.557 31.823 0.005 0.000 1.141 134 V HN 0.726 nan 8.190 nan 0.000 0.443 135 A N 5.730 128.591 122.820 0.068 0.000 2.322 135 A HA 1.027 5.347 4.320 -0.000 0.000 0.327 135 A C -1.263 176.362 177.584 0.067 0.000 1.134 135 A CA -0.784 51.302 52.037 0.082 0.000 0.831 135 A CB 1.631 20.754 19.000 0.204 0.000 1.288 135 A HN 1.077 nan 8.150 nan 0.000 0.472 136 L N -0.103 121.164 121.223 0.074 0.000 2.393 136 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 136 L C -1.199 175.762 176.870 0.152 0.000 1.002 136 L CA -0.455 54.425 54.840 0.067 0.000 0.818 136 L CB 2.110 44.164 42.059 -0.009 0.000 1.369 136 L HN 0.556 nan 8.230 nan 0.000 0.412 137 L N 3.313 124.610 121.223 0.124 0.000 2.319 137 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 137 L C -0.845 176.094 176.870 0.114 0.000 1.005 137 L CA -0.291 54.644 54.840 0.159 0.000 0.828 137 L CB 1.771 43.895 42.059 0.109 0.000 1.227 137 L HN 0.433 nan 8.230 nan 0.000 0.415 138 I N 3.349 124.014 120.570 0.157 0.000 2.362 138 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 138 I C 0.038 176.258 176.117 0.173 0.000 0.994 138 I CA -0.303 61.059 61.300 0.104 0.000 1.158 138 I CB 1.821 39.855 38.000 0.057 0.000 1.315 138 I HN 0.596 nan 8.210 nan 0.000 0.451 139 A N 4.665 127.553 122.820 0.113 0.000 2.386 139 A HA 0.991 5.311 4.320 -0.000 0.000 0.311 139 A C -0.214 177.446 177.584 0.128 0.000 1.068 139 A CA -0.377 51.753 52.037 0.155 0.000 0.743 139 A CB 1.777 20.870 19.000 0.154 0.000 1.258 139 A HN 0.859 nan 8.150 nan 0.000 0.429 140 G N 0.273 109.180 108.800 0.177 0.000 2.490 140 G HA2 0.555 4.515 3.960 -0.000 0.000 0.308 140 G HA3 0.555 4.515 3.960 -0.000 0.000 0.308 140 G C -1.754 173.301 174.900 0.259 0.000 1.286 140 G CA -0.309 44.882 45.100 0.152 0.000 0.825 140 G HN 1.292 nan 8.290 nan 0.000 0.479 141 H N 0.336 119.453 119.070 0.079 0.000 3.038 141 H HA 0.584 5.140 4.556 -0.000 0.000 0.362 141 H C -1.819 173.557 175.328 0.080 0.000 1.167 141 H CA -0.128 55.924 56.048 0.007 0.000 1.197 141 H CB 2.446 32.094 29.762 -0.189 0.000 1.840 141 H HN 0.796 nan 8.280 nan 0.000 0.540 142 D N 1.743 121.869 120.400 -0.457 0.000 2.552 142 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 142 D C 0.060 176.041 176.300 -0.532 0.000 1.139 142 D CA -0.583 53.262 54.000 -0.258 0.000 0.914 142 D CB 1.110 41.867 40.800 -0.071 0.000 1.461 142 D HN 0.452 nan 8.370 nan 0.000 0.462 143 A N 0.415 123.096 122.820 -0.232 0.000 2.142 143 A HA -0.045 4.275 4.320 -0.000 0.000 0.208 143 A C 0.832 178.334 177.584 -0.136 0.000 1.344 143 A CA 0.041 51.984 52.037 -0.156 0.000 1.045 143 A CB -1.091 17.883 19.000 -0.043 0.000 0.784 143 A HN 0.573 nan 8.150 nan 0.000 0.509 144 D N 0.542 120.884 120.400 -0.096 0.000 2.423 144 D HA -0.158 4.482 4.640 -0.000 0.000 0.213 144 D C 1.433 177.678 176.300 -0.090 0.000 0.980 144 D CA 1.475 55.440 54.000 -0.057 0.000 1.044 144 D CB -0.515 40.286 40.800 0.002 0.000 0.829 144 D HN 0.817 nan 8.370 nan 0.000 0.490 145 G N 0.030 108.686 108.800 -0.239 0.000 2.564 145 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 145 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 145 G C -0.324 174.443 174.900 -0.221 0.000 1.242 145 G CA -0.161 44.763 45.100 -0.294 0.000 0.951 145 G HN 0.283 nan 8.290 nan 0.000 0.564 146 Y N 1.845 122.225 120.300 0.132 0.000 2.359 146 Y HA 0.531 5.081 4.550 -0.000 0.000 0.330 146 Y C 1.211 177.159 175.900 0.080 0.000 1.143 146 Y CA 0.592 58.793 58.100 0.168 0.000 1.318 146 Y CB 0.985 39.547 38.460 0.170 0.000 1.234 146 Y HN 0.588 nan 8.280 nan 0.000 0.522 147 Q N 2.351 122.299 119.800 0.247 0.000 2.379 147 Q HA 0.595 4.935 4.340 -0.000 0.000 0.278 147 Q C -1.944 174.113 176.000 0.094 0.000 1.068 147 Q CA -1.176 54.691 55.803 0.108 0.000 0.816 147 Q CB 3.023 31.858 28.738 0.161 0.000 1.387 147 Q HN 0.530 nan 8.270 nan 0.000 0.413 148 L N 1.765 122.937 121.223 -0.085 0.000 2.385 148 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 148 L C -1.985 174.782 176.870 -0.171 0.000 0.990 148 L CA -0.185 54.658 54.840 0.005 0.000 0.821 148 L CB 1.182 43.272 42.059 0.050 0.000 1.279 148 L HN 0.556 nan 8.230 nan 0.000 0.412 149 F N 3.402 123.479 119.950 0.212 0.000 2.565 149 F HA 0.440 4.967 4.527 -0.000 0.000 0.313 149 F C -0.382 175.621 175.800 0.339 0.000 1.091 149 F CA -0.563 57.605 58.000 0.280 0.000 0.915 149 F CB 1.702 40.810 39.000 0.179 0.000 1.208 149 F HN 0.506 nan 8.300 nan 0.000 0.453 150 H N 2.226 121.623 119.070 0.546 0.000 2.511 150 H HA 0.776 5.331 4.556 -0.000 0.000 0.328 150 H C -1.549 174.026 175.328 0.411 0.000 1.044 150 H CA -0.765 55.537 56.048 0.423 0.000 1.212 150 H CB 1.401 31.477 29.762 0.523 0.000 1.428 150 H HN 0.794 nan 8.280 nan 0.000 0.483 151 A N 5.620 128.406 122.820 -0.057 0.000 2.271 151 A HA 0.334 4.654 4.320 -0.000 0.000 0.317 151 A C -0.365 177.090 177.584 -0.215 0.000 1.245 151 A CA -0.734 51.252 52.037 -0.084 0.000 0.857 151 A CB 0.808 19.793 19.000 -0.025 0.000 1.175 151 A HN 0.863 nan 8.150 nan 0.000 0.512 152 E N 2.699 122.809 120.200 -0.151 0.000 2.212 152 E HA 0.300 4.650 4.350 -0.000 0.000 0.270 152 E C -1.977 174.657 176.600 0.056 0.000 0.956 152 E CA -1.868 54.502 56.400 -0.050 0.000 0.825 152 E CB 1.492 31.191 29.700 -0.002 0.000 1.167 152 E HN 0.351 nan 8.360 nan 0.000 0.400 153 P HA -0.118 nan 4.420 nan 0.000 0.234 153 P C 1.071 178.420 177.300 0.081 0.000 1.167 153 P CA 0.817 63.997 63.100 0.133 0.000 0.763 153 P CB 0.192 31.979 31.700 0.146 0.000 0.835 154 S N -1.516 114.227 115.700 0.072 0.000 2.402 154 S HA 0.025 4.495 4.470 -0.000 0.000 0.229 154 S C 1.865 176.497 174.600 0.053 0.000 1.021 154 S CA 1.291 59.525 58.200 0.056 0.000 0.974 154 S CB -1.244 61.999 63.200 0.071 0.000 0.800 154 S HN 0.274 nan 8.310 nan 0.000 0.484 155 G N 0.013 108.858 108.800 0.076 0.000 2.229 155 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.189 155 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.189 155 G C 0.137 175.114 174.900 0.129 0.000 1.000 155 G CA -0.051 45.098 45.100 0.082 0.000 0.663 155 G HN 0.674 nan 8.290 nan 0.000 0.493 156 T N 1.144 115.771 114.554 0.122 0.000 2.913 156 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 156 T C -0.345 174.490 174.700 0.226 0.000 1.008 156 T CA 0.526 62.697 62.100 0.118 0.000 1.067 156 T CB 1.496 70.430 68.868 0.109 0.000 0.996 156 T HN 1.196 nan 8.240 nan 0.000 0.513 157 F N -0.424 119.548 119.950 0.037 0.000 2.641 157 F HA 0.750 5.277 4.527 -0.000 0.000 0.308 157 F C -2.019 173.853 175.800 0.120 0.000 1.105 157 F CA -1.612 56.450 58.000 0.104 0.000 0.964 157 F CB 1.112 40.138 39.000 0.043 0.000 1.294 157 F HN 0.485 nan 8.300 nan 0.000 0.442 158 Y N 1.220 121.657 120.300 0.230 0.000 2.576 158 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 158 Y C -0.430 175.513 175.900 0.072 0.000 1.018 158 Y CA -1.125 56.966 58.100 -0.015 0.000 1.050 158 Y CB 2.238 40.529 38.460 -0.281 0.000 1.280 158 Y HN 0.784 nan 8.280 nan 0.000 0.474 159 R N 2.080 122.542 120.500 -0.063 0.000 2.294 159 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 159 R C -1.963 174.151 176.300 -0.311 0.000 0.984 159 R CA -0.311 55.542 56.100 -0.412 0.000 0.861 159 R CB 0.617 30.582 30.300 -0.558 0.000 1.104 159 R HN 0.732 nan 8.270 nan 0.000 0.451 160 Y N 1.694 121.929 120.300 -0.108 0.000 2.562 160 Y HA 0.256 4.806 4.550 -0.000 0.000 0.343 160 Y C 0.842 176.702 175.900 -0.067 0.000 1.025 160 Y CA -0.699 57.375 58.100 -0.043 0.000 1.082 160 Y CB 2.265 40.718 38.460 -0.012 0.000 1.264 160 Y HN 0.652 nan 8.280 nan 0.000 0.478 161 N N 0.666 119.452 118.700 0.143 0.000 2.376 161 N HA 0.293 5.033 4.740 -0.000 0.000 0.177 161 N C -0.530 175.012 175.510 0.053 0.000 1.024 161 N CA 0.678 53.767 53.050 0.065 0.000 0.893 161 N CB 0.413 38.928 38.487 0.046 0.000 0.980 161 N HN 0.565 nan 8.380 nan 0.000 0.439 162 A N 0.184 123.040 122.820 0.060 0.000 2.604 162 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 162 A C -1.507 176.008 177.584 -0.115 0.000 1.067 162 A CA -0.555 51.473 52.037 -0.015 0.000 0.683 162 A CB 1.712 20.694 19.000 -0.030 0.000 1.281 162 A HN 0.009 nan 8.150 nan 0.000 0.407 163 K N -0.077 120.211 120.400 -0.186 0.000 2.598 163 K HA 0.740 5.060 4.320 -0.000 0.000 0.271 163 K C -1.464 174.977 176.600 -0.265 0.000 0.947 163 K CA 0.466 56.523 56.287 -0.383 0.000 0.854 163 K CB 1.920 34.014 32.500 -0.677 0.000 1.401 163 K HN 1.921 nan 8.250 nan 0.000 0.415 164 A N 3.861 126.507 122.820 -0.291 0.000 2.386 164 A HA 0.886 5.206 4.320 -0.000 0.000 0.311 164 A C -0.956 176.491 177.584 -0.228 0.000 1.068 164 A CA -0.761 51.160 52.037 -0.195 0.000 0.743 164 A CB 0.476 19.392 19.000 -0.141 0.000 1.258 164 A HN 0.806 nan 8.150 nan 0.000 0.429 165 I N -1.292 119.186 120.570 -0.152 0.000 2.994 165 I HA 0.962 5.132 4.170 -0.000 0.000 0.306 165 I C 0.148 176.233 176.117 -0.052 0.000 1.195 165 I CA -0.407 60.821 61.300 -0.121 0.000 1.001 165 I CB 2.227 40.178 38.000 -0.083 0.000 1.244 165 I HN 1.816 nan 8.210 nan 0.000 0.437 166 G N 2.665 111.450 108.800 -0.026 0.000 2.462 166 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.685 166 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.685 166 G C 0.294 175.186 174.900 -0.014 0.000 1.295 166 G CA -0.037 45.057 45.100 -0.009 0.000 0.941 166 G HN 1.476 nan 8.290 nan 0.000 0.554 167 S N -1.017 114.679 115.700 -0.006 0.000 2.390 167 S HA -0.092 4.378 4.470 -0.000 0.000 0.234 167 S C 2.288 176.879 174.600 -0.015 0.000 1.063 167 S CA 2.528 60.724 58.200 -0.007 0.000 1.108 167 S CB -0.672 62.525 63.200 -0.004 0.000 0.975 167 S HN 2.309 nan 8.310 nan 0.000 0.442 168 G N 0.921 109.708 108.800 -0.022 0.000 3.383 168 G HA2 0.315 4.275 3.960 -0.000 0.000 0.251 168 G HA3 0.315 4.275 3.960 -0.000 0.000 0.251 168 G C 1.193 176.068 174.900 -0.040 0.000 1.203 168 G CA 0.366 45.449 45.100 -0.027 0.000 0.852 168 G HN 0.699 nan 8.290 nan 0.000 0.531 169 S N 1.050 116.721 115.700 -0.049 0.000 2.399 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 169 S C 2.090 176.646 174.600 -0.072 0.000 1.022 169 S CA 1.401 59.557 58.200 -0.074 0.000 0.983 169 S CB -0.105 63.038 63.200 -0.093 0.000 0.803 169 S HN 0.516 nan 8.310 nan 0.000 0.480 170 E N 2.905 123.074 120.200 -0.051 0.000 2.031 170 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 170 E C 2.160 178.735 176.600 -0.042 0.000 0.994 170 E CA 1.806 58.180 56.400 -0.044 0.000 0.800 170 E CB -1.582 28.101 29.700 -0.028 0.000 0.752 170 E HN 0.502 nan 8.360 nan 0.000 0.447 171 G N 1.373 110.152 108.800 -0.036 0.000 2.414 171 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 171 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 171 G C 1.904 176.780 174.900 -0.041 0.000 1.188 171 G CA 2.085 47.166 45.100 -0.033 0.000 0.783 171 G HN 0.550 nan 8.290 nan 0.000 0.537 172 A N 0.282 123.073 122.820 -0.048 0.000 1.884 172 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 172 A C 2.347 179.889 177.584 -0.071 0.000 1.197 172 A CA 2.619 54.621 52.037 -0.058 0.000 0.637 172 A CB -0.717 18.243 19.000 -0.067 0.000 0.827 172 A HN 0.403 nan 8.150 nan 0.000 0.450 173 Q N -0.520 119.227 119.800 -0.088 0.000 2.061 173 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 173 Q C 2.189 178.149 176.000 -0.067 0.000 0.984 173 Q CA 2.443 58.185 55.803 -0.101 0.000 0.846 173 Q CB -0.752 27.913 28.738 -0.122 0.000 0.902 173 Q HN 0.609 nan 8.270 nan 0.000 0.421 174 A N -0.086 122.703 122.820 -0.051 0.000 1.908 174 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 174 A C 2.060 179.625 177.584 -0.031 0.000 1.181 174 A CA 1.966 53.982 52.037 -0.035 0.000 0.627 174 A CB -0.783 18.200 19.000 -0.029 0.000 0.818 174 A HN 0.493 nan 8.150 nan 0.000 0.445 175 E N 0.008 120.187 120.200 -0.034 0.000 2.051 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 175 E C 1.883 178.464 176.600 -0.030 0.000 0.991 175 E CA 1.303 57.685 56.400 -0.029 0.000 0.799 175 E CB -0.375 29.307 29.700 -0.030 0.000 0.748 175 E HN 0.595 nan 8.360 nan 0.000 0.449 176 L N 0.114 121.313 121.223 -0.041 0.000 2.013 176 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 176 L C 2.445 179.299 176.870 -0.027 0.000 1.073 176 L CA 0.856 55.672 54.840 -0.040 0.000 0.753 176 L CB -0.629 41.394 42.059 -0.060 0.000 0.890 176 L HN 0.290 nan 8.230 nan 0.000 0.432 177 L N 0.017 121.224 121.223 -0.026 0.000 2.103 177 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 177 L C 2.334 179.197 176.870 -0.010 0.000 1.080 177 L CA 1.930 56.762 54.840 -0.014 0.000 0.764 177 L CB -1.191 40.860 42.059 -0.015 0.000 0.890 177 L HN 0.494 nan 8.230 nan 0.000 0.435 178 N N -0.680 118.012 118.700 -0.013 0.000 2.220 178 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 178 N C 0.602 176.106 175.510 -0.010 0.000 1.023 178 N CA 0.397 53.440 53.050 -0.010 0.000 0.856 178 N CB 0.014 38.494 38.487 -0.012 0.000 0.997 178 N HN 0.278 nan 8.380 nan 0.000 0.429 179 E N 2.399 122.592 120.200 -0.013 0.000 2.366 179 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 179 E C 0.676 177.270 176.600 -0.010 0.000 1.015 179 E CA 0.015 56.408 56.400 -0.012 0.000 0.906 179 E CB 0.515 30.206 29.700 -0.016 0.000 0.979 179 E HN 0.305 nan 8.360 nan 0.000 0.443 185 T N -1.936 112.606 114.554 -0.020 0.000 2.952 185 T HA 0.537 4.886 4.350 -0.000 0.000 0.286 185 T C 0.759 175.442 174.700 -0.029 0.000 1.024 185 T CA -0.539 61.547 62.100 -0.024 0.000 1.029 185 T CB 1.202 70.061 68.868 -0.014 0.000 1.094 185 T HN 0.587 nan 8.240 nan 0.000 0.515 186 L N 1.280 122.482 121.223 -0.035 0.000 2.013 186 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 186 L C 2.656 179.527 176.870 0.002 0.000 1.073 186 L CA 1.930 56.754 54.840 -0.027 0.000 0.753 186 L CB -0.701 41.347 42.059 -0.018 0.000 0.890 186 L HN 0.772 nan 8.230 nan 0.000 0.432 187 K N -0.637 119.766 120.400 0.006 0.000 2.057 187 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 187 K C 1.960 178.565 176.600 0.008 0.000 1.049 187 K CA 1.888 58.184 56.287 0.014 0.000 0.931 187 K CB -0.223 32.279 32.500 0.003 0.000 0.714 187 K HN 0.526 nan 8.250 nan 0.000 0.440 188 E N 0.591 120.789 120.200 -0.002 0.000 2.033 188 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 188 E C 2.123 178.719 176.600 -0.006 0.000 1.011 188 E CA 1.310 57.707 56.400 -0.005 0.000 0.815 188 E CB -0.230 29.464 29.700 -0.009 0.000 0.755 188 E HN 0.320 nan 8.360 nan 0.000 0.451 189 A N 1.548 124.360 122.820 -0.012 0.000 1.892 189 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 189 A C 1.980 179.556 177.584 -0.013 0.000 1.188 189 A CA 2.049 54.075 52.037 -0.019 0.000 0.631 189 A CB -0.703 18.279 19.000 -0.031 0.000 0.822 189 A HN 0.252 nan 8.150 nan 0.000 0.447 190 E N -0.697 119.505 120.200 0.004 0.000 2.070 190 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 190 E C 1.922 178.531 176.600 0.015 0.000 1.004 190 E CA 1.347 57.761 56.400 0.023 0.000 0.805 190 E CB -0.320 29.433 29.700 0.088 0.000 0.744 190 E HN 0.421 nan 8.360 nan 0.000 0.451 191 L N 0.360 121.591 121.223 0.013 0.000 1.970 191 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 191 L C 2.359 179.227 176.870 -0.003 0.000 1.071 191 L CA 1.433 56.276 54.840 0.006 0.000 0.751 191 L CB -1.171 40.890 42.059 0.003 0.000 0.889 191 L HN 0.148 nan 8.230 nan 0.000 0.432 192 L N -1.179 120.038 121.223 -0.009 0.000 1.978 192 L HA -0.257 4.083 4.340 -0.000 0.000 0.218 192 L C 2.596 179.454 176.870 -0.020 0.000 1.075 192 L CA 1.446 56.277 54.840 -0.015 0.000 0.767 192 L CB -1.145 40.903 42.059 -0.019 0.000 0.890 192 L HN 0.020 nan 8.230 nan 0.000 0.434 193 V N -0.816 119.084 119.914 -0.024 0.000 2.250 193 V HA -0.343 3.776 4.120 -0.000 0.000 0.250 193 V C 2.459 178.539 176.094 -0.023 0.000 1.060 193 V CA 1.599 63.880 62.300 -0.031 0.000 1.030 193 V CB -0.562 31.236 31.823 -0.041 0.000 0.643 193 V HN 0.299 nan 8.190 nan 0.000 0.445 194 L N -0.041 121.174 121.223 -0.014 0.000 2.013 194 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 194 L C 2.402 179.266 176.870 -0.009 0.000 1.073 194 L CA 2.379 57.214 54.840 -0.007 0.000 0.753 194 L CB -1.464 40.598 42.059 0.004 0.000 0.890 194 L HN 0.475 nan 8.230 nan 0.000 0.432 195 K N 0.219 120.613 120.400 -0.010 0.000 1.969 195 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 195 K C 2.169 178.760 176.600 -0.015 0.000 1.048 195 K CA 1.946 58.226 56.287 -0.011 0.000 0.948 195 K CB -0.306 32.188 32.500 -0.011 0.000 0.726 195 K HN 0.206 nan 8.250 nan 0.000 0.442 196 I N 1.533 122.092 120.570 -0.020 0.000 2.248 196 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 196 I C 2.392 178.495 176.117 -0.024 0.000 1.107 196 I CA 1.111 62.397 61.300 -0.024 0.000 1.373 196 I CB -0.271 37.710 38.000 -0.032 0.000 1.055 196 I HN 0.260 nan 8.210 nan 0.000 0.418 197 L N 0.485 121.694 121.223 -0.023 0.000 2.046 197 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 197 L C 2.673 179.534 176.870 -0.016 0.000 1.077 197 L CA 1.534 56.361 54.840 -0.020 0.000 0.747 197 L CB -0.492 41.556 42.059 -0.019 0.000 0.896 197 L HN 0.229 nan 8.230 nan 0.000 0.432 198 K N -0.180 120.213 120.400 -0.013 0.000 2.103 198 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 198 K C 2.112 178.706 176.600 -0.011 0.000 1.048 198 K CA 1.423 57.704 56.287 -0.010 0.000 0.930 198 K CB 0.028 32.523 32.500 -0.008 0.000 0.716 198 K HN 0.368 nan 8.250 nan 0.000 0.444 199 Q N -0.236 119.556 119.800 -0.013 0.000 2.170 199 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 199 Q C 1.916 177.907 176.000 -0.014 0.000 0.976 199 Q CA 1.666 57.461 55.803 -0.014 0.000 0.858 199 Q CB 0.191 28.919 28.738 -0.016 0.000 0.907 199 Q HN 0.367 nan 8.270 nan 0.000 0.433 200 V N -3.771 116.133 119.914 -0.016 0.000 3.643 200 V HA 0.218 4.337 4.120 -0.000 0.000 0.280 200 V C 0.818 176.904 176.094 -0.013 0.000 1.351 200 V CA -0.034 62.256 62.300 -0.016 0.000 1.073 200 V CB -0.057 31.753 31.823 -0.021 0.000 0.863 200 V HN 0.086 nan 8.190 nan 0.000 0.436 201 M N 1.788 121.381 119.600 -0.011 0.000 2.217 201 M HA 0.334 4.814 4.480 -0.000 0.000 0.354 201 M C 0.516 176.812 176.300 -0.007 0.000 1.225 201 M CA 0.199 55.494 55.300 -0.009 0.000 1.137 201 M CB 0.654 33.250 32.600 -0.008 0.000 1.576 201 M HN 0.236 nan 8.290 nan 0.000 0.461 206 K N 1.581 121.980 120.400 -0.002 0.000 2.258 206 K HA 0.308 4.628 4.320 -0.000 0.000 0.284 206 K C 0.020 176.619 176.600 -0.001 0.000 1.051 206 K CA -0.404 55.882 56.287 -0.002 0.000 0.923 206 K CB 0.571 33.070 32.500 -0.002 0.000 1.046 206 K HN 0.549 nan 8.250 nan 0.000 0.474 207 L N 6.150 127.372 121.223 -0.002 0.000 2.638 207 L HA -0.034 4.306 4.340 -0.000 0.000 0.273 207 L C 0.508 177.379 176.870 0.001 0.000 1.147 207 L CA 0.422 55.261 54.840 -0.001 0.000 0.941 207 L CB 0.135 42.193 42.059 -0.002 0.000 1.251 207 L HN 0.851 nan 8.230 nan 0.000 0.479 208 D N 2.616 123.018 120.400 0.003 0.000 3.050 208 D HA -0.048 4.592 4.640 -0.000 0.000 0.281 208 D C 0.845 177.150 176.300 0.007 0.000 1.246 208 D CA 0.783 54.786 54.000 0.004 0.000 1.073 208 D CB -0.355 40.447 40.800 0.003 0.000 1.382 208 D HN 0.662 nan 8.370 nan 0.000 0.433 209 N N 1.031 119.735 118.700 0.006 0.000 2.809 209 N HA -0.198 4.542 4.740 -0.000 0.000 0.244 209 N C -0.384 175.128 175.510 0.002 0.000 1.018 209 N CA 1.461 54.513 53.050 0.004 0.000 0.917 209 N CB -1.965 36.524 38.487 0.003 0.000 1.130 209 N HN 0.666 nan 8.380 nan 0.000 0.591 210 A N -1.023 121.799 122.820 0.003 0.000 2.454 210 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 210 A C -0.964 176.620 177.584 -0.000 0.000 1.079 210 A CA -0.381 51.656 52.037 -0.001 0.000 0.731 210 A CB 1.744 20.743 19.000 -0.001 0.000 1.299 210 A HN 0.383 nan 8.150 nan 0.000 0.413 211 Q N 1.287 121.080 119.800 -0.011 0.000 2.289 211 Q HA 0.655 4.995 4.340 -0.000 0.000 0.270 211 Q C -2.013 173.951 176.000 -0.060 0.000 1.038 211 Q CA -0.471 55.321 55.803 -0.020 0.000 0.812 211 Q CB 1.819 30.551 28.738 -0.011 0.000 1.300 211 Q HN 0.771 nan 8.270 nan 0.000 0.427 212 L N 1.882 123.042 121.223 -0.105 0.000 2.319 212 L HA 0.763 5.102 4.340 -0.000 0.000 0.267 212 L C -0.592 175.984 176.870 -0.490 0.000 1.011 212 L CA -0.540 54.144 54.840 -0.260 0.000 0.818 212 L CB 2.174 44.081 42.059 -0.253 0.000 1.316 212 L HN 0.901 nan 8.230 nan 0.000 0.432 213 S N 0.509 115.838 115.700 -0.618 0.000 2.567 213 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 213 S C -0.934 173.338 174.600 -0.546 0.000 1.152 213 S CA -0.862 56.924 58.200 -0.690 0.000 0.835 213 S CB 1.660 64.596 63.200 -0.441 0.000 1.115 213 S HN 0.945 nan 8.310 nan 0.000 0.459 214 C N 0.070 119.100 119.300 -0.450 0.000 3.318 214 C HA 0.957 5.417 4.460 -0.000 0.000 0.322 214 C C -1.409 173.545 174.990 -0.060 0.000 1.398 214 C CA -0.725 58.186 59.018 -0.177 0.000 1.339 214 C CB 0.094 27.776 27.740 -0.098 0.000 1.668 214 C HN 1.707 nan 8.230 nan 0.000 0.462 215 I N 0.599 121.219 120.570 0.084 0.000 2.571 215 I HA 0.814 4.984 4.170 -0.000 0.000 0.289 215 I C -0.305 175.952 176.117 0.233 0.000 1.115 215 I CA -0.216 61.203 61.300 0.198 0.000 1.045 215 I CB 2.073 40.278 38.000 0.340 0.000 1.238 215 I HN 1.099 nan 8.210 nan 0.000 0.424 216 T N 1.414 116.094 114.554 0.210 0.000 2.916 216 T HA 0.456 4.806 4.350 -0.000 0.000 0.292 216 T C 0.623 175.403 174.700 0.133 0.000 1.055 216 T CA -0.788 61.465 62.100 0.255 0.000 1.009 216 T CB 2.069 71.013 68.868 0.127 0.000 1.118 216 T HN 0.850 nan 8.240 nan 0.000 0.497 217 K N 0.360 120.777 120.400 0.028 0.000 2.020 217 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 217 K C 2.241 178.802 176.600 -0.066 0.000 1.050 217 K CA 1.956 58.095 56.287 -0.247 0.000 0.929 217 K CB -0.163 32.158 32.500 -0.298 0.000 0.714 217 K HN 0.767 nan 8.250 nan 0.000 0.443 218 Q N -0.165 119.635 119.800 0.001 0.000 2.016 218 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 218 Q C 0.791 176.808 176.000 0.028 0.000 0.978 218 Q CA 1.921 57.733 55.803 0.015 0.000 0.833 218 Q CB 0.248 29.000 28.738 0.024 0.000 0.895 218 Q HN 0.375 nan 8.270 nan 0.000 0.427 219 D N -1.201 119.225 120.400 0.043 0.000 2.398 219 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 219 D C 0.678 177.022 176.300 0.074 0.000 1.094 219 D CA 0.784 54.814 54.000 0.049 0.000 0.839 219 D CB 1.013 41.836 40.800 0.038 0.000 0.963 219 D HN 0.413 nan 8.370 nan 0.000 0.506 220 G N 1.881 110.739 108.800 0.097 0.000 2.698 220 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 220 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 220 G C -0.377 174.633 174.900 0.183 0.000 1.352 220 G CA -0.561 44.631 45.100 0.154 0.000 0.879 220 G HN 0.266 nan 8.290 nan 0.000 0.567 221 F N 1.840 121.838 119.950 0.080 0.000 2.506 221 F HA 0.539 5.066 4.527 -0.000 0.000 0.369 221 F C 0.529 176.365 175.800 0.060 0.000 1.114 221 F CA 0.006 58.042 58.000 0.061 0.000 1.121 221 F CB 0.329 39.354 39.000 0.042 0.000 1.104 221 F HN 0.279 nan 8.300 nan 0.000 0.564 222 K N 7.902 128.031 120.400 -0.451 0.000 2.345 222 K HA 0.455 4.775 4.320 -0.000 0.000 0.255 222 K C -0.684 175.615 176.600 -0.501 0.000 0.934 222 K CA -0.628 55.461 56.287 -0.331 0.000 0.801 222 K CB 2.302 34.774 32.500 -0.047 0.000 1.137 222 K HN 0.642 nan 8.250 nan 0.000 0.424 223 I N 3.593 123.945 120.570 -0.363 0.000 2.353 223 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 223 I C 0.136 176.279 176.117 0.043 0.000 0.992 223 I CA -0.823 60.324 61.300 -0.255 0.000 1.268 223 I CB 0.683 38.596 38.000 -0.145 0.000 1.387 223 I HN 0.380 nan 8.210 nan 0.000 0.478 224 Y N 4.862 125.084 120.300 -0.130 0.000 2.442 224 Y HA 0.013 4.563 4.550 -0.000 0.000 0.330 224 Y C 0.736 176.603 175.900 -0.055 0.000 1.129 224 Y CA -1.316 56.734 58.100 -0.083 0.000 1.365 224 Y CB 0.558 38.977 38.460 -0.069 0.000 1.233 224 Y HN 0.553 nan 8.280 nan 0.000 0.529 225 D N 2.646 123.104 120.400 0.096 0.000 2.345 225 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 225 D C 0.135 176.460 176.300 0.042 0.000 1.108 225 D CA -0.217 53.809 54.000 0.044 0.000 0.894 225 D CB 0.887 41.693 40.800 0.010 0.000 1.203 225 D HN 0.669 nan 8.370 nan 0.000 0.430 226 N N 1.448 120.169 118.700 0.034 0.000 2.106 226 N HA -0.311 4.429 4.740 -0.000 0.000 0.200 226 N C 1.164 176.684 175.510 0.017 0.000 1.014 226 N CA 2.040 55.107 53.050 0.028 0.000 0.891 226 N CB -0.131 38.366 38.487 0.017 0.000 1.069 226 N HN 0.525 nan 8.380 nan 0.000 0.490 227 E N 0.786 120.987 120.200 0.002 0.000 2.086 227 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 227 E C 1.829 178.415 176.600 -0.024 0.000 1.012 227 E CA 1.199 57.592 56.400 -0.011 0.000 0.812 227 E CB -0.087 29.603 29.700 -0.018 0.000 0.743 227 E HN 0.322 nan 8.360 nan 0.000 0.453 228 K N -0.191 120.184 120.400 -0.042 0.000 2.032 228 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 228 K C 2.087 178.660 176.600 -0.044 0.000 1.048 228 K CA 1.847 58.078 56.287 -0.093 0.000 0.927 228 K CB -0.217 32.157 32.500 -0.210 0.000 0.712 228 K HN 0.101 nan 8.250 nan 0.000 0.441 229 T N 0.860 115.431 114.554 0.028 0.000 2.684 229 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 229 T C 1.836 176.556 174.700 0.033 0.000 1.036 229 T CA 1.419 63.564 62.100 0.075 0.000 1.148 229 T CB -0.423 68.505 68.868 0.099 0.000 0.863 229 T HN 0.454 nan 8.240 nan 0.000 0.436 230 A N 1.776 124.605 122.820 0.017 0.000 1.884 230 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 230 A C 2.127 179.711 177.584 0.001 0.000 1.197 230 A CA 2.244 54.285 52.037 0.007 0.000 0.637 230 A CB -0.862 18.139 19.000 0.001 0.000 0.827 230 A HN 0.645 nan 8.150 nan 0.000 0.450 231 E N -0.491 119.703 120.200 -0.010 0.000 2.187 231 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 231 E C 1.910 178.503 176.600 -0.011 0.000 1.004 231 E CA 1.368 57.758 56.400 -0.017 0.000 0.813 231 E CB -0.328 29.351 29.700 -0.035 0.000 0.736 231 E HN 0.683 nan 8.360 nan 0.000 0.468 232 L N 0.530 121.752 121.223 -0.000 0.000 2.095 232 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 232 L C 1.609 178.487 176.870 0.012 0.000 1.080 232 L CA 0.089 54.936 54.840 0.012 0.000 0.759 232 L CB -0.111 41.973 42.059 0.041 0.000 0.914 232 L HN 0.068 nan 8.230 nan 0.000 0.439 236 E N 1.374 121.572 120.200 -0.003 0.000 2.204 236 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 236 E C 1.788 178.387 176.600 -0.002 0.000 0.990 236 E CA 1.114 57.512 56.400 -0.004 0.000 0.821 236 E CB 0.169 29.866 29.700 -0.005 0.000 0.750 236 E HN 0.362 nan 8.360 nan 0.000 0.477 237 L N 0.973 122.196 121.223 0.000 0.000 2.049 237 L HA -0.137 4.203 4.340 -0.000 0.000 0.203 237 L C 2.400 179.269 176.870 -0.002 0.000 1.074 237 L CA 1.876 56.716 54.840 0.000 0.000 0.749 237 L CB -0.667 41.393 42.059 0.002 0.000 0.907 237 L HN 0.068 nan 8.230 nan 0.000 0.439 238 K N 0.524 120.923 120.400 -0.001 0.000 2.032 238 K HA -0.277 4.043 4.320 -0.000 0.000 0.218 238 K C 1.781 178.380 176.600 -0.003 0.000 1.054 238 K CA 2.537 58.822 56.287 -0.002 0.000 0.941 238 K CB -0.186 32.312 32.500 -0.002 0.000 0.720 238 K HN 0.456 nan 8.250 nan 0.000 0.449 239 E N 0.207 120.405 120.200 -0.003 0.000 2.038 239 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 239 E C 2.171 178.769 176.600 -0.004 0.000 1.000 239 E CA 1.503 57.901 56.400 -0.004 0.000 0.803 239 E CB -0.097 29.601 29.700 -0.004 0.000 0.750 239 E HN 0.286 nan 8.360 nan 0.000 0.448 240 K N 0.714 121.112 120.400 -0.004 0.000 2.152 240 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 240 K C 2.095 178.693 176.600 -0.004 0.000 1.048 240 K CA 1.050 57.335 56.287 -0.004 0.000 0.933 240 K CB -0.023 32.475 32.500 -0.004 0.000 0.721 240 K HN 0.199 nan 8.250 nan 0.000 0.447 241 E N 0.254 120.452 120.200 -0.004 0.000 2.046 241 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 241 E C 0.791 177.388 176.600 -0.004 0.000 0.982 241 E CA 0.507 56.904 56.400 -0.004 0.000 0.800 241 E CB 0.044 29.742 29.700 -0.004 0.000 0.756 241 E HN 0.174 nan 8.360 nan 0.000 0.449 242 A N 0.654 123.472 122.820 -0.004 0.000 3.004 242 A HA 0.285 4.605 4.320 -0.000 0.000 0.252 242 A C 0.973 178.554 177.584 -0.004 0.000 1.802 242 A CA 0.645 52.679 52.037 -0.004 0.000 1.424 242 A CB -0.536 18.462 19.000 -0.003 0.000 1.005 242 A HN 0.271 nan 8.150 nan 0.000 0.631 243 A N -0.464 122.354 122.820 -0.004 0.000 1.969 243 A HA 0.559 4.879 4.320 -0.000 0.000 0.205 243 A C 0.842 178.424 177.584 -0.003 0.000 1.364 243 A CA 0.566 52.601 52.037 -0.004 0.000 0.756 243 A CB 0.426 19.424 19.000 -0.004 0.000 0.988 243 A HN 0.450 nan 8.150 nan 0.000 0.490 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440