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 1ine_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGD KAALTITGAQ TEDEARYFcA LWYSNLWVFG DATA SEQUENCE GGTKLTVLGQ PKSSPSVTLF PPSSEELETN KATLVcTIID FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTAREWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.152 0.000 1.274 2 A CA 0.000 51.844 52.037 -0.322 0.000 0.836 2 A CB 0.000 18.544 19.000 -0.760 0.000 0.831 3 V N 0.082 119.948 119.914 -0.081 0.000 2.735 3 V HA 0.643 4.764 4.120 0.001 0.000 0.310 3 V C -0.653 175.480 176.094 0.065 0.000 1.061 3 V CA -0.610 61.698 62.300 0.013 0.000 0.913 3 V CB 1.840 33.671 31.823 0.013 0.000 1.005 3 V HN 0.893 nan 8.190 nan 0.000 0.428 4 V N 2.804 122.783 119.914 0.108 0.000 2.417 4 V HA 0.530 4.650 4.120 0.001 0.000 0.291 4 V C 0.129 176.281 176.094 0.096 0.000 1.024 4 V CA -0.256 62.117 62.300 0.123 0.000 0.861 4 V CB 1.899 33.807 31.823 0.141 0.000 0.985 4 V HN 0.920 nan 8.190 nan 0.000 0.436 5 T N 5.161 119.766 114.554 0.085 0.000 2.823 5 T HA 0.555 4.905 4.350 0.001 0.000 0.279 5 T C -0.736 174.012 174.700 0.079 0.000 0.998 5 T CA -0.409 61.737 62.100 0.077 0.000 0.994 5 T CB 1.046 69.954 68.868 0.065 0.000 0.960 5 T HN 0.764 nan 8.240 nan 0.000 0.448 6 Q N 2.386 122.232 119.800 0.078 0.000 2.397 6 Q HA 0.382 4.723 4.340 0.001 0.000 0.275 6 Q C -0.985 175.059 176.000 0.073 0.000 1.090 6 Q CA -1.084 54.770 55.803 0.086 0.000 0.809 6 Q CB 2.402 31.184 28.738 0.073 0.000 1.362 6 Q HN 0.594 nan 8.270 nan 0.000 0.431 7 E N 0.391 120.639 120.200 0.080 0.000 2.392 7 E HA 0.039 4.389 4.350 0.001 0.000 0.264 7 E C 0.347 176.971 176.600 0.039 0.000 1.024 7 E CA 0.064 56.496 56.400 0.054 0.000 0.903 7 E CB 0.639 30.371 29.700 0.053 0.000 0.963 7 E HN 0.498 nan 8.360 nan 0.000 0.432 8 S N 1.493 117.205 115.700 0.020 0.000 2.359 8 S HA -0.066 4.404 4.470 0.001 0.000 0.224 8 S C 0.618 175.216 174.600 -0.003 0.000 1.035 8 S CA 1.186 59.389 58.200 0.006 0.000 1.018 8 S CB -0.066 63.132 63.200 -0.004 0.000 0.876 8 S HN 0.701 nan 8.310 nan 0.000 0.448 9 A N -0.255 122.562 122.820 -0.005 0.000 2.599 9 A HA 0.719 5.039 4.320 0.001 0.000 0.294 9 A C -1.589 175.989 177.584 -0.010 0.000 1.055 9 A CA -0.831 51.200 52.037 -0.010 0.000 0.683 9 A CB 0.801 19.775 19.000 -0.042 0.000 1.278 9 A HN 0.203 nan 8.150 nan 0.000 0.412 10 L N 0.246 121.469 121.223 -0.000 0.000 2.341 10 L HA 0.949 5.289 4.340 0.001 0.000 0.254 10 L C -0.051 176.813 176.870 -0.010 0.000 1.040 10 L CA -0.769 54.068 54.840 -0.004 0.000 0.837 10 L CB 2.565 44.629 42.059 0.009 0.000 1.425 10 L HN 0.910 nan 8.230 nan 0.000 0.414 11 T N -0.531 114.014 114.554 -0.015 0.000 2.982 11 T HA 0.743 5.093 4.350 0.001 0.000 0.321 11 T C -0.932 173.766 174.700 -0.003 0.000 1.229 11 T CA -0.157 61.936 62.100 -0.012 0.000 1.044 11 T CB 1.774 70.617 68.868 -0.041 0.000 1.184 11 T HN 0.876 nan 8.240 nan 0.000 0.477 12 T N 0.736 115.297 114.554 0.012 0.000 2.778 12 T HA 0.773 5.123 4.350 0.001 0.000 0.293 12 T C -0.710 174.010 174.700 0.033 0.000 1.144 12 T CA -0.919 61.188 62.100 0.011 0.000 1.010 12 T CB 1.494 70.358 68.868 -0.007 0.000 1.325 12 T HN 0.625 nan 8.240 nan 0.000 0.515 13 S N 1.902 117.617 115.700 0.026 0.000 2.501 13 S HA 0.659 5.130 4.470 0.001 0.000 0.301 13 S C -2.673 171.938 174.600 0.020 0.000 1.096 13 S CA -1.148 57.071 58.200 0.033 0.000 1.063 13 S CB 1.010 64.224 63.200 0.022 0.000 1.042 13 S HN 0.594 nan 8.310 nan 0.000 0.494 14 P HA 0.147 nan 4.420 nan 0.000 0.264 14 P C 1.077 178.375 177.300 -0.004 0.000 1.179 14 P CA 1.175 64.283 63.100 0.013 0.000 0.763 14 P CB 0.159 31.870 31.700 0.019 0.000 0.806 15 G N 1.042 109.830 108.800 -0.019 0.000 2.320 15 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 15 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 15 G C 0.386 175.263 174.900 -0.038 0.000 1.033 15 G CA -0.110 44.974 45.100 -0.028 0.000 0.620 15 G HN 0.562 nan 8.290 nan 0.000 0.517 16 E N 0.537 120.715 120.200 -0.036 0.000 2.397 16 E HA 0.442 4.792 4.350 0.001 0.000 0.254 16 E C -0.245 176.313 176.600 -0.070 0.000 1.231 16 E CA 0.532 56.905 56.400 -0.044 0.000 0.954 16 E CB 0.353 30.033 29.700 -0.033 0.000 1.024 16 E HN 0.173 nan 8.360 nan 0.000 0.481 17 T N 0.900 115.410 114.554 -0.074 0.000 2.770 17 T HA 0.375 4.725 4.350 0.001 0.000 0.283 17 T C -0.917 173.726 174.700 -0.095 0.000 0.988 17 T CA -0.444 61.597 62.100 -0.098 0.000 0.957 17 T CB 1.122 69.937 68.868 -0.088 0.000 0.930 17 T HN 0.127 nan 8.240 nan 0.000 0.443 18 V N 3.549 123.388 119.914 -0.124 0.000 2.823 18 V HA 0.712 4.833 4.120 0.001 0.000 0.312 18 V C -0.616 175.396 176.094 -0.136 0.000 1.072 18 V CA -0.357 61.879 62.300 -0.108 0.000 0.937 18 V CB 2.503 34.271 31.823 -0.092 0.000 1.013 18 V HN 0.934 nan 8.190 nan 0.000 0.430 19 T N 7.281 121.772 114.554 -0.104 0.000 2.792 19 T HA 0.673 5.023 4.350 0.001 0.000 0.280 19 T C -0.876 173.774 174.700 -0.083 0.000 0.990 19 T CA -0.198 61.833 62.100 -0.114 0.000 0.960 19 T CB 1.048 69.868 68.868 -0.080 0.000 0.939 19 T HN 0.399 nan 8.240 nan 0.000 0.439 20 L N 3.556 124.704 121.223 -0.126 0.000 2.317 20 L HA 0.682 5.022 4.340 0.001 0.000 0.281 20 L C 0.940 177.872 176.870 0.103 0.000 1.024 20 L CA -0.587 54.255 54.840 0.003 0.000 0.810 20 L CB 1.580 43.650 42.059 0.017 0.000 1.240 20 L HN 0.747 nan 8.230 nan 0.000 0.427 21 T N -1.636 113.063 114.554 0.241 0.000 2.940 21 T HA 0.727 5.077 4.350 0.001 0.000 0.288 21 T C -0.712 174.231 174.700 0.405 0.000 1.045 21 T CA -0.797 61.484 62.100 0.301 0.000 1.018 21 T CB 1.839 70.799 68.868 0.154 0.000 1.151 21 T HN 0.662 nan 8.240 nan 0.000 0.529 22 c N 1.691 120.494 118.600 0.337 0.000 2.551 22 c HA 0.845 5.415 4.570 0.001 0.000 0.332 22 c C -0.688 173.487 174.090 0.143 0.000 1.139 22 c CA -0.617 55.819 56.329 0.177 0.000 1.328 22 c CB 0.546 43.103 42.510 0.078 0.000 1.903 22 c HN 1.294 nan 8.230 nan 0.000 0.459 23 R N 3.711 124.275 120.500 0.107 0.000 2.673 23 R HA 0.713 5.053 4.340 0.001 0.000 0.281 23 R C -1.237 175.133 176.300 0.115 0.000 0.991 23 R CA -0.087 56.077 56.100 0.106 0.000 0.896 23 R CB 1.870 32.225 30.300 0.091 0.000 1.201 23 R HN 0.672 nan 8.270 nan 0.000 0.457 24 S N 1.173 116.953 115.700 0.133 0.000 2.475 24 S HA 0.116 4.586 4.470 0.001 0.000 0.281 24 S C 1.018 175.668 174.600 0.083 0.000 1.198 24 S CA -0.246 58.054 58.200 0.166 0.000 1.063 24 S CB 1.185 64.549 63.200 0.273 0.000 0.972 24 S HN 0.739 nan 8.310 nan 0.000 0.486 25 S N 3.075 118.797 115.700 0.036 0.000 2.447 25 S HA -0.118 4.353 4.470 0.001 0.000 0.233 25 S C 1.803 176.393 174.600 -0.016 0.000 1.006 25 S CA 1.314 59.516 58.200 0.004 0.000 0.957 25 S CB -0.990 62.200 63.200 -0.016 0.000 0.773 25 S HN 0.900 nan 8.310 nan 0.000 0.507 26 T N -1.970 112.559 114.554 -0.041 0.000 3.023 26 T HA 0.491 4.841 4.350 0.001 0.000 0.266 26 T C 1.058 175.758 174.700 0.001 0.000 1.093 26 T CA 0.611 62.681 62.100 -0.048 0.000 1.129 26 T CB -0.354 68.438 68.868 -0.126 0.000 0.899 26 T HN 0.962 nan 8.240 nan 0.000 0.491 27 G N 0.282 109.103 108.800 0.035 0.000 2.345 27 G HA2 0.469 4.429 3.960 0.001 0.000 0.285 27 G HA3 0.469 4.429 3.960 0.001 0.000 0.285 27 G C -1.162 173.775 174.900 0.062 0.000 1.297 27 G CA -0.579 44.545 45.100 0.040 0.000 0.875 27 G HN 0.625 nan 8.290 nan 0.000 0.506 28 A N -0.430 122.420 122.820 0.051 0.000 2.520 28 A HA 0.531 4.851 4.320 0.001 0.000 0.245 28 A C 0.874 178.497 177.584 0.065 0.000 1.072 28 A CA 0.179 52.249 52.037 0.054 0.000 0.761 28 A CB 0.081 19.104 19.000 0.038 0.000 1.004 28 A HN 1.640 nan 8.150 nan 0.000 0.499 29 V N 3.173 123.131 119.914 0.073 0.000 2.843 29 V HA 0.429 4.550 4.120 0.001 0.000 0.305 29 V C 1.071 177.189 176.094 0.040 0.000 1.065 29 V CA 0.908 63.248 62.300 0.067 0.000 1.116 29 V CB 0.863 32.732 31.823 0.077 0.000 0.968 29 V HN 1.225 nan 8.190 nan 0.000 0.487 30 T N -0.516 114.047 114.554 0.015 0.000 2.812 30 T HA 0.257 4.608 4.350 0.001 0.000 0.294 30 T C 0.832 175.507 174.700 -0.042 0.000 1.159 30 T CA 0.041 62.136 62.100 -0.008 0.000 1.008 30 T CB 1.441 70.302 68.868 -0.013 0.000 1.289 30 T HN 0.466 nan 8.240 nan 0.000 0.514 31 T N 1.202 115.715 114.554 -0.069 0.000 2.803 31 T HA -0.079 4.271 4.350 0.001 0.000 0.269 31 T C 1.928 176.457 174.700 -0.285 0.000 1.052 31 T CA 1.812 63.831 62.100 -0.137 0.000 1.136 31 T CB -0.617 68.182 68.868 -0.114 0.000 0.864 31 T HN 0.660 nan 8.240 nan 0.000 0.467 32 S N 1.655 117.227 115.700 -0.213 0.000 2.547 32 S HA 0.011 4.481 4.470 0.001 0.000 0.235 32 S C 1.587 176.114 174.600 -0.122 0.000 0.980 32 S CA 0.333 58.397 58.200 -0.226 0.000 0.941 32 S CB -0.180 62.971 63.200 -0.083 0.000 0.763 32 S HN 0.509 nan 8.310 nan 0.000 0.532 33 N N 0.423 119.060 118.700 -0.106 0.000 2.236 33 N HA 0.113 4.853 4.740 0.001 0.000 0.196 33 N C -0.634 174.940 175.510 0.107 0.000 1.114 33 N CA -0.004 53.000 53.050 -0.077 0.000 0.859 33 N CB -0.023 38.348 38.487 -0.193 0.000 0.982 33 N HN 0.341 nan 8.380 nan 0.000 0.493 34 Y N 0.672 120.981 120.300 0.014 0.000 3.001 34 Y HA -0.297 4.253 4.550 0.001 0.000 0.207 34 Y C 0.770 176.762 175.900 0.153 0.000 1.231 34 Y CA -0.059 58.080 58.100 0.064 0.000 1.024 34 Y CB -2.322 36.142 38.460 0.006 0.000 1.267 34 Y HN 0.055 nan 8.280 nan 0.000 0.501 35 A N 1.462 124.421 122.820 0.231 0.000 2.581 35 A HA -0.020 4.301 4.320 0.001 0.000 0.257 35 A C 0.634 178.382 177.584 0.273 0.000 1.022 35 A CA 0.718 52.889 52.037 0.224 0.000 0.812 35 A CB -0.009 19.146 19.000 0.259 0.000 0.918 35 A HN 0.592 nan 8.150 nan 0.000 0.516 36 N N 2.120 120.905 118.700 0.142 0.000 2.284 36 N HA 0.509 5.249 4.740 0.001 0.000 0.300 36 N C -1.895 173.557 175.510 -0.097 0.000 1.047 36 N CA -0.355 52.740 53.050 0.076 0.000 0.821 36 N CB 1.211 39.638 38.487 -0.100 0.000 1.337 36 N HN 0.590 nan 8.380 nan 0.000 0.482 37 W N 3.192 124.523 121.300 0.052 0.000 2.554 37 W HA 0.430 5.090 4.660 0.000 0.000 0.324 37 W C 0.047 176.652 176.519 0.142 0.000 1.018 37 W CA -0.644 56.773 57.345 0.119 0.000 1.243 37 W CB 1.177 30.712 29.460 0.126 0.000 1.345 37 W HN 0.141 nan 8.180 nan 0.000 0.441 38 V N 0.442 120.603 119.914 0.410 0.000 3.103 38 V HA 0.651 4.772 4.120 0.001 0.000 0.318 38 V C -0.715 175.624 176.094 0.410 0.000 1.114 38 V CA -1.167 61.352 62.300 0.365 0.000 1.020 38 V CB 1.903 33.937 31.823 0.351 0.000 1.085 38 V HN 0.550 nan 8.190 nan 0.000 0.446 39 Q N 1.174 121.119 119.800 0.241 0.000 2.330 39 Q HA 0.423 4.764 4.340 0.001 0.000 0.269 39 Q C -1.031 174.891 176.000 -0.131 0.000 1.022 39 Q CA -0.429 55.360 55.803 -0.024 0.000 0.796 39 Q CB 2.133 30.791 28.738 -0.132 0.000 1.271 39 Q HN 1.012 nan 8.270 nan 0.000 0.450 40 E N 4.528 124.548 120.200 -0.299 0.000 2.134 40 E HA 0.287 4.637 4.350 0.001 0.000 0.278 40 E C -1.053 175.292 176.600 -0.425 0.000 0.959 40 E CA -0.371 55.621 56.400 -0.680 0.000 0.783 40 E CB 0.995 30.223 29.700 -0.787 0.000 1.095 40 E HN 0.394 nan 8.360 nan 0.000 0.399 41 K N 4.188 124.369 120.400 -0.365 0.000 2.211 41 K HA 0.419 4.739 4.320 0.001 0.000 0.237 41 K C -2.469 174.019 176.600 -0.187 0.000 1.002 41 K CA -2.232 53.931 56.287 -0.207 0.000 0.885 41 K CB 1.246 33.666 32.500 -0.134 0.000 1.136 41 K HN 0.421 nan 8.250 nan 0.000 0.448 42 P HA -0.100 nan 4.420 nan 0.000 0.264 42 P C -0.998 176.214 177.300 -0.148 0.000 1.179 42 P CA 0.862 63.889 63.100 -0.122 0.000 0.763 42 P CB 0.215 31.864 31.700 -0.085 0.000 0.806 43 D N 0.602 120.869 120.400 -0.223 0.000 2.873 43 D HA -0.153 4.487 4.640 0.001 0.000 0.228 43 D C -0.527 175.646 176.300 -0.211 0.000 1.122 43 D CA 0.955 54.791 54.000 -0.272 0.000 0.758 43 D CB -2.502 38.232 40.800 -0.110 0.000 1.094 43 D HN 0.737 nan 8.370 nan 0.000 0.434 44 H N -2.600 116.443 119.070 -0.044 0.000 2.385 44 H HA -0.173 4.384 4.556 0.001 0.000 0.319 44 H C -0.110 175.209 175.328 -0.016 0.000 0.985 44 H CA 0.661 56.682 56.048 -0.044 0.000 1.067 44 H CB -1.813 28.049 29.762 0.166 0.000 1.610 44 H HN 0.424 nan 8.280 nan 0.000 0.361 45 L N 1.769 122.927 121.223 -0.109 0.000 2.307 45 L HA 0.607 4.948 4.340 0.001 0.000 0.284 45 L C -0.231 176.504 176.870 -0.224 0.000 1.023 45 L CA -0.587 54.223 54.840 -0.050 0.000 0.810 45 L CB 0.794 42.822 42.059 -0.052 0.000 1.231 45 L HN 0.285 nan 8.230 nan 0.000 0.423 46 F N 1.062 121.023 119.950 0.018 0.000 2.547 46 F HA 0.539 5.067 4.527 0.001 0.000 0.316 46 F C 0.134 175.935 175.800 0.002 0.000 1.121 46 F CA -0.627 57.380 58.000 0.013 0.000 0.911 46 F CB 2.442 41.438 39.000 -0.007 0.000 1.179 46 F HN 0.229 nan 8.300 nan 0.000 0.443 47 T N 1.403 116.062 114.554 0.176 0.000 3.011 47 T HA 0.621 4.972 4.350 0.001 0.000 0.303 47 T C -0.300 174.462 174.700 0.103 0.000 0.997 47 T CA -0.617 61.540 62.100 0.096 0.000 1.007 47 T CB 1.028 69.915 68.868 0.033 0.000 1.017 47 T HN 0.889 nan 8.240 nan 0.000 0.443 48 G N 3.557 112.408 108.800 0.085 0.000 2.378 48 G HA2 0.502 4.462 3.960 0.001 0.000 0.255 48 G HA3 0.502 4.462 3.960 0.001 0.000 0.255 48 G C 0.540 175.474 174.900 0.057 0.000 1.270 48 G CA -0.564 44.587 45.100 0.084 0.000 0.876 48 G HN 0.806 nan 8.290 nan 0.000 0.521 49 L N 1.998 123.269 121.223 0.080 0.000 2.349 49 L HA 0.421 4.761 4.340 0.001 0.000 0.200 49 L C 0.489 177.398 176.870 0.065 0.000 1.064 49 L CA 0.305 55.153 54.840 0.014 0.000 0.821 49 L CB 0.073 42.085 42.059 -0.079 0.000 1.027 49 L HN 0.359 nan 8.230 nan 0.000 0.476 50 I N -1.042 119.615 120.570 0.146 0.000 2.785 50 I HA 0.662 4.833 4.170 0.001 0.000 0.302 50 I C -0.169 176.060 176.117 0.187 0.000 1.069 50 I CA -0.334 61.063 61.300 0.163 0.000 1.045 50 I CB 2.181 40.289 38.000 0.181 0.000 1.236 50 I HN -0.054 nan 8.210 nan 0.000 0.429 51 G N 1.779 110.674 108.800 0.159 0.000 2.720 51 G HA2 0.510 4.471 3.960 0.001 0.000 0.295 51 G HA3 0.510 4.471 3.960 0.001 0.000 0.295 51 G C 0.051 175.054 174.900 0.171 0.000 1.437 51 G CA -0.164 45.030 45.100 0.156 0.000 0.886 51 G HN 1.115 nan 8.290 nan 0.000 0.509 52 G N -0.013 108.924 108.800 0.227 0.000 2.179 52 G HA2 -0.006 3.954 3.960 0.001 0.000 0.257 52 G HA3 -0.006 3.954 3.960 0.001 0.000 0.257 52 G C 0.921 175.917 174.900 0.158 0.000 1.010 52 G CA 1.174 46.417 45.100 0.239 0.000 0.736 52 G HN 2.159 nan 8.290 nan 0.000 0.513 53 T N -1.483 113.182 114.554 0.184 0.000 4.543 53 T HA -0.288 4.062 4.350 0.001 0.000 0.313 53 T C 1.194 175.960 174.700 0.109 0.000 1.051 53 T CA 2.252 64.448 62.100 0.159 0.000 2.160 53 T CB -1.827 67.102 68.868 0.101 0.000 1.904 53 T HN 1.803 nan 8.240 nan 0.000 0.924 54 N N -2.074 116.687 118.700 0.102 0.000 2.351 54 N HA -0.071 4.669 4.740 0.001 0.000 0.327 54 N C -0.660 174.887 175.510 0.062 0.000 0.832 54 N CA -0.364 52.724 53.050 0.063 0.000 0.596 54 N CB 0.022 38.535 38.487 0.043 0.000 2.321 54 N HN 0.357 nan 8.380 nan 0.000 1.009 55 N N 2.030 120.774 118.700 0.074 0.000 2.430 55 N HA 0.146 4.886 4.740 0.001 0.000 0.265 55 N C -0.497 175.055 175.510 0.070 0.000 1.100 55 N CA -0.303 52.786 53.050 0.065 0.000 0.961 55 N CB 1.367 39.893 38.487 0.064 0.000 1.075 55 N HN 0.233 nan 8.380 nan 0.000 0.478 56 R N 2.296 122.831 120.500 0.058 0.000 2.267 56 R HA 0.429 4.769 4.340 0.001 0.000 0.319 56 R C -0.334 175.994 176.300 0.046 0.000 1.067 56 R CA -0.546 55.589 56.100 0.057 0.000 0.936 56 R CB 0.337 30.674 30.300 0.062 0.000 1.006 56 R HN 0.642 nan 8.270 nan 0.000 0.452 57 A N 6.487 129.331 122.820 0.040 0.000 2.466 57 A HA 0.264 4.584 4.320 0.001 0.000 0.238 57 A C -1.934 175.666 177.584 0.027 0.000 1.074 57 A CA -1.193 50.862 52.037 0.030 0.000 0.774 57 A CB -0.259 18.756 19.000 0.025 0.000 1.015 57 A HN 0.718 nan 8.150 nan 0.000 0.498 58 P HA 0.191 nan 4.420 nan 0.000 0.265 58 P C 1.015 178.328 177.300 0.022 0.000 1.187 58 P CA 1.415 64.528 63.100 0.022 0.000 0.766 58 P CB 0.691 32.402 31.700 0.018 0.000 0.820 59 G N 1.689 110.504 108.800 0.025 0.000 3.586 59 G HA2 -0.264 3.696 3.960 0.001 0.000 0.212 59 G HA3 -0.264 3.696 3.960 0.001 0.000 0.212 59 G C -0.020 174.901 174.900 0.034 0.000 1.411 59 G CA 0.017 45.132 45.100 0.026 0.000 0.898 59 G HN 0.592 nan 8.290 nan 0.000 0.575 60 V N 5.373 125.305 119.914 0.029 0.000 2.681 60 V HA 0.295 4.415 4.120 0.001 0.000 0.306 60 V C -0.691 175.457 176.094 0.089 0.000 1.077 60 V CA 0.195 62.517 62.300 0.036 0.000 1.224 60 V CB 0.540 32.359 31.823 -0.006 0.000 0.879 60 V HN 0.569 nan 8.190 nan 0.000 0.494 61 P HA 0.177 nan 4.420 nan 0.000 0.272 61 P C 0.536 177.945 177.300 0.181 0.000 1.223 61 P CA -0.189 63.003 63.100 0.153 0.000 0.784 61 P CB 1.016 32.819 31.700 0.170 0.000 0.923 62 A N 2.861 125.743 122.820 0.104 0.000 2.084 62 A HA -0.224 4.097 4.320 0.001 0.000 0.221 62 A C 2.160 179.766 177.584 0.038 0.000 1.161 62 A CA 1.447 53.525 52.037 0.067 0.000 0.653 62 A CB -0.995 18.023 19.000 0.031 0.000 0.802 62 A HN 0.649 nan 8.150 nan 0.000 0.457 63 R N -1.402 119.106 120.500 0.013 0.000 2.285 63 R HA -0.036 4.304 4.340 0.001 0.000 0.213 63 R C -0.852 175.243 176.300 -0.341 0.000 1.068 63 R CA 0.439 56.436 56.100 -0.171 0.000 1.004 63 R CB -0.213 29.959 30.300 -0.214 0.000 0.873 63 R HN 0.384 nan 8.270 nan 0.000 0.467 64 F N 0.292 120.213 119.950 -0.049 0.000 2.427 64 F HA 0.333 4.861 4.527 0.000 0.000 0.346 64 F C -0.136 175.612 175.800 -0.086 0.000 1.120 64 F CA -0.542 57.407 58.000 -0.085 0.000 1.033 64 F CB 2.129 41.095 39.000 -0.056 0.000 1.126 64 F HN -0.179 nan 8.300 nan 0.000 0.462 65 S N 1.073 116.784 115.700 0.017 0.000 2.536 65 S HA 0.835 5.306 4.470 0.001 0.000 0.287 65 S C -0.276 174.265 174.600 -0.098 0.000 1.101 65 S CA -1.055 57.129 58.200 -0.027 0.000 0.950 65 S CB 1.914 65.083 63.200 -0.051 0.000 1.056 65 S HN 0.864 nan 8.310 nan 0.000 0.481 66 G N 0.771 109.528 108.800 -0.072 0.000 2.453 66 G HA2 0.786 4.746 3.960 0.001 0.000 0.323 66 G HA3 0.786 4.746 3.960 0.001 0.000 0.323 66 G C -0.653 174.223 174.900 -0.040 0.000 1.198 66 G CA -0.660 44.379 45.100 -0.102 0.000 0.959 66 G HN 1.212 nan 8.290 nan 0.000 0.482 67 S N -0.481 115.204 115.700 -0.026 0.000 2.663 67 S HA 0.535 5.006 4.470 0.001 0.000 0.264 67 S C -1.562 173.061 174.600 0.039 0.000 1.112 67 S CA -0.951 57.253 58.200 0.008 0.000 0.823 67 S CB 0.715 63.906 63.200 -0.015 0.000 1.111 67 S HN 0.678 nan 8.310 nan 0.000 0.476 68 L N 1.387 122.633 121.223 0.039 0.000 2.356 68 L HA 0.807 5.148 4.340 0.001 0.000 0.277 68 L C -1.162 175.727 176.870 0.032 0.000 0.996 68 L CA -0.680 54.191 54.840 0.053 0.000 0.822 68 L CB 1.571 43.660 42.059 0.050 0.000 1.256 68 L HN 0.778 nan 8.230 nan 0.000 0.413 69 I N 2.903 123.495 120.570 0.036 0.000 2.534 69 I HA 0.825 4.996 4.170 0.001 0.000 0.286 69 I C 0.224 176.359 176.117 0.031 0.000 1.094 69 I CA 0.441 61.755 61.300 0.022 0.000 1.055 69 I CB 1.468 39.473 38.000 0.008 0.000 1.225 69 I HN 0.740 nan 8.210 nan 0.000 0.435 70 G N 5.905 114.721 108.800 0.026 0.000 2.632 70 G HA2 -0.228 3.732 3.960 0.001 0.000 0.224 70 G HA3 -0.228 3.732 3.960 0.001 0.000 0.224 70 G C -0.146 174.776 174.900 0.037 0.000 1.341 70 G CA 0.194 45.311 45.100 0.029 0.000 0.880 70 G HN 1.156 nan 8.290 nan 0.000 0.566 71 D N 0.955 121.380 120.400 0.041 0.000 2.538 71 D HA 0.302 4.942 4.640 0.001 0.000 0.234 71 D C 0.502 176.840 176.300 0.064 0.000 1.191 71 D CA 0.340 54.368 54.000 0.046 0.000 0.828 71 D CB -0.311 40.512 40.800 0.039 0.000 0.981 71 D HN 0.645 nan 8.370 nan 0.000 0.490 72 K N -0.528 119.916 120.400 0.073 0.000 2.480 72 K HA 0.715 5.035 4.320 0.001 0.000 0.258 72 K C -0.760 175.915 176.600 0.126 0.000 0.990 72 K CA -1.091 55.258 56.287 0.103 0.000 0.857 72 K CB 2.155 34.720 32.500 0.109 0.000 1.384 72 K HN 0.028 nan 8.250 nan 0.000 0.446 73 A N 0.775 123.707 122.820 0.187 0.000 2.304 73 A HA 0.810 5.131 4.320 0.001 0.000 0.271 73 A C -0.755 177.011 177.584 0.304 0.000 1.091 73 A CA -0.089 52.111 52.037 0.271 0.000 0.812 73 A CB 0.615 19.835 19.000 0.366 0.000 1.056 73 A HN 0.710 nan 8.150 nan 0.000 0.489 74 A N 0.005 122.943 122.820 0.196 0.000 2.604 74 A HA 0.639 4.960 4.320 0.001 0.000 0.295 74 A C -1.569 175.784 177.584 -0.385 0.000 1.067 74 A CA -0.373 51.655 52.037 -0.015 0.000 0.683 74 A CB 1.194 20.180 19.000 -0.023 0.000 1.281 74 A HN 1.912 nan 8.150 nan 0.000 0.407 75 L N 1.050 121.873 121.223 -0.667 0.000 2.404 75 L HA 0.732 5.073 4.340 0.001 0.000 0.272 75 L C -0.704 175.908 176.870 -0.431 0.000 0.980 75 L CA 0.298 54.673 54.840 -0.774 0.000 0.836 75 L CB 2.094 43.293 42.059 -1.434 0.000 1.238 75 L HN 0.653 nan 8.230 nan 0.000 0.408 76 T N 6.281 120.655 114.554 -0.299 0.000 2.794 76 T HA 0.621 4.972 4.350 0.001 0.000 0.280 76 T C -0.176 174.354 174.700 -0.283 0.000 0.987 76 T CA -0.020 61.937 62.100 -0.239 0.000 0.993 76 T CB 0.949 69.717 68.868 -0.167 0.000 0.939 76 T HN 0.435 nan 8.240 nan 0.000 0.449 77 I N 2.731 123.098 120.570 -0.339 0.000 2.405 77 I HA 0.219 4.389 4.170 0.001 0.000 0.280 77 I C 0.400 176.324 176.117 -0.323 0.000 1.027 77 I CA -0.585 60.413 61.300 -0.503 0.000 1.161 77 I CB 1.229 38.844 38.000 -0.640 0.000 1.300 77 I HN 0.473 nan 8.210 nan 0.000 0.463 78 T N 4.918 119.305 114.554 -0.278 0.000 2.738 78 T HA 0.310 4.660 4.350 0.001 0.000 0.293 78 T C 0.910 175.511 174.700 -0.164 0.000 0.913 78 T CA 0.274 62.267 62.100 -0.179 0.000 1.103 78 T CB 0.499 69.284 68.868 -0.138 0.000 0.880 78 T HN 1.014 nan 8.240 nan 0.000 0.526 79 G N 3.461 112.187 108.800 -0.124 0.000 2.351 79 G HA2 -0.047 3.913 3.960 0.001 0.000 0.297 79 G HA3 -0.047 3.913 3.960 0.001 0.000 0.297 79 G C 0.257 175.089 174.900 -0.113 0.000 1.054 79 G CA -0.377 44.666 45.100 -0.095 0.000 1.123 79 G HN 1.201 nan 8.290 nan 0.000 0.512 80 A N 0.721 123.466 122.820 -0.125 0.000 2.526 80 A HA 0.479 4.799 4.320 0.001 0.000 0.267 80 A C 0.889 178.442 177.584 -0.051 0.000 1.095 80 A CA 0.544 52.507 52.037 -0.123 0.000 0.775 80 A CB 0.303 19.241 19.000 -0.104 0.000 1.036 80 A HN 0.599 nan 8.150 nan 0.000 0.510 81 Q N 1.303 121.084 119.800 -0.032 0.000 2.317 81 Q HA 0.280 4.621 4.340 0.001 0.000 0.229 81 Q C 1.565 177.597 176.000 0.053 0.000 0.984 81 Q CA 0.099 55.912 55.803 0.016 0.000 0.911 81 Q CB 0.559 29.314 28.738 0.028 0.000 1.217 81 Q HN 0.781 nan 8.270 nan 0.000 0.501 82 T N 0.721 115.307 114.554 0.053 0.000 2.788 82 T HA -0.197 4.153 4.350 0.001 0.000 0.268 82 T C 0.990 175.743 174.700 0.088 0.000 1.044 82 T CA 1.845 63.986 62.100 0.069 0.000 1.139 82 T CB -0.009 68.888 68.868 0.048 0.000 0.867 82 T HN 0.677 nan 8.240 nan 0.000 0.454 83 E N 1.281 121.532 120.200 0.084 0.000 2.526 83 E HA -0.061 4.289 4.350 0.001 0.000 0.198 83 E C 0.612 177.297 176.600 0.142 0.000 1.091 83 E CA 0.548 57.004 56.400 0.093 0.000 0.880 83 E CB -0.085 29.662 29.700 0.077 0.000 0.873 83 E HN 0.321 nan 8.360 nan 0.000 0.527 84 D N 1.271 121.782 120.400 0.184 0.000 2.339 84 D HA -0.042 4.599 4.640 0.001 0.000 0.217 84 D C -0.073 176.410 176.300 0.305 0.000 1.050 84 D CA 0.209 54.395 54.000 0.310 0.000 0.856 84 D CB 0.059 41.050 40.800 0.318 0.000 0.922 84 D HN 0.368 nan 8.370 nan 0.000 0.518 85 E N 0.894 121.213 120.200 0.198 0.000 2.292 85 E HA 0.307 4.658 4.350 0.001 0.000 0.265 85 E C -0.489 176.175 176.600 0.107 0.000 1.093 85 E CA -0.266 56.241 56.400 0.179 0.000 0.922 85 E CB 0.228 30.035 29.700 0.178 0.000 1.001 85 E HN 0.135 nan 8.360 nan 0.000 0.444 86 A N 4.794 127.641 122.820 0.045 0.000 2.506 86 A HA 0.564 4.885 4.320 0.001 0.000 0.305 86 A C -1.158 176.253 177.584 -0.289 0.000 1.166 86 A CA -0.849 51.081 52.037 -0.179 0.000 0.638 86 A CB 1.207 19.998 19.000 -0.349 0.000 1.336 86 A HN 0.569 nan 8.150 nan 0.000 0.493 87 R N -0.174 120.081 120.500 -0.408 0.000 2.387 87 R HA 0.529 4.870 4.340 0.001 0.000 0.314 87 R C -1.953 174.079 176.300 -0.446 0.000 0.958 87 R CA -0.157 55.745 56.100 -0.329 0.000 0.846 87 R CB 1.200 31.352 30.300 -0.247 0.000 1.147 87 R HN 0.608 nan 8.270 nan 0.000 0.447 88 Y N 3.170 123.441 120.300 -0.048 0.000 2.402 88 Y HA 0.309 4.860 4.550 0.001 0.000 0.332 88 Y C -0.286 175.660 175.900 0.076 0.000 0.960 88 Y CA -0.571 57.608 58.100 0.133 0.000 1.228 88 Y CB 0.701 39.338 38.460 0.296 0.000 1.120 88 Y HN 0.408 nan 8.280 nan 0.000 0.491 89 F N 2.604 122.756 119.950 0.336 0.000 2.377 89 F HA 0.556 5.083 4.527 0.000 0.000 0.328 89 F C 0.530 176.272 175.800 -0.096 0.000 1.094 89 F CA -0.992 57.120 58.000 0.188 0.000 1.093 89 F CB 0.964 40.156 39.000 0.321 0.000 1.214 89 F HN 0.501 nan 8.300 nan 0.000 0.518 90 c N 1.226 119.750 118.600 -0.126 0.000 2.563 90 c HA 0.982 5.552 4.570 0.001 0.000 0.314 90 c C -0.633 173.167 174.090 -0.483 0.000 1.199 90 c CA -0.845 55.067 56.329 -0.696 0.000 1.564 90 c CB 0.472 42.186 42.510 -1.326 0.000 2.173 90 c HN 1.084 nan 8.230 nan 0.000 0.485 91 A N 3.692 126.146 122.820 -0.609 0.000 2.393 91 A HA 0.875 5.196 4.320 0.001 0.000 0.306 91 A C -1.166 176.401 177.584 -0.028 0.000 1.050 91 A CA -0.567 51.094 52.037 -0.626 0.000 0.724 91 A CB 0.913 19.030 19.000 -1.472 0.000 1.248 91 A HN 1.053 nan 8.150 nan 0.000 0.424 92 L N 2.097 123.387 121.223 0.111 0.000 2.386 92 L HA 0.474 4.815 4.340 0.001 0.000 0.271 92 L C -0.635 176.112 176.870 -0.205 0.000 0.993 92 L CA -0.489 54.327 54.840 -0.040 0.000 0.819 92 L CB 1.978 43.857 42.059 -0.301 0.000 1.294 92 L HN 0.852 nan 8.230 nan 0.000 0.414 93 W N 3.656 124.509 121.300 -0.744 0.000 2.316 93 W HA 0.301 4.962 4.660 0.000 0.000 0.308 93 W C -1.475 174.640 176.519 -0.672 0.000 1.106 93 W CA -0.417 56.304 57.345 -1.039 0.000 1.262 93 W CB 1.015 29.641 29.460 -1.390 0.000 1.233 93 W HN 0.483 nan 8.180 nan 0.000 0.447 94 Y N 4.684 124.596 120.300 -0.647 0.000 2.783 94 Y HA 0.009 4.560 4.550 0.001 0.000 0.382 94 Y C 1.453 176.931 175.900 -0.703 0.000 1.076 94 Y CA -0.070 57.739 58.100 -0.485 0.000 1.530 94 Y CB -0.328 37.958 38.460 -0.289 0.000 1.546 94 Y HN 0.480 nan 8.280 nan 0.000 0.537 95 S N 0.082 115.255 115.700 -0.878 0.000 3.348 95 S HA -0.372 4.099 4.470 0.001 0.000 0.366 95 S C 0.536 174.763 174.600 -0.622 0.000 0.953 95 S CA 1.656 59.455 58.200 -0.668 0.000 1.255 95 S CB -1.427 61.667 63.200 -0.176 0.000 0.906 95 S HN 0.960 nan 8.310 nan 0.000 0.495 96 N N -1.177 116.867 118.700 -1.092 0.000 2.476 96 N HA 0.017 4.757 4.740 0.001 0.000 0.327 96 N C -0.396 174.744 175.510 -0.617 0.000 0.880 96 N CA 0.791 53.487 53.050 -0.591 0.000 1.291 96 N CB -0.087 38.209 38.487 -0.319 0.000 2.379 96 N HN 0.633 nan 8.380 nan 0.000 1.159 97 L N -2.465 118.242 121.223 -0.860 0.000 2.669 97 L HA 0.738 5.079 4.340 0.001 0.000 0.255 97 L C -1.751 174.853 176.870 -0.443 0.000 1.123 97 L CA -0.767 53.821 54.840 -0.420 0.000 0.941 97 L CB 0.980 42.958 42.059 -0.135 0.000 1.552 97 L HN -0.053 nan 8.230 nan 0.000 0.394 98 W N 0.078 121.432 121.300 0.090 0.000 2.656 98 W HA 0.799 5.460 4.660 0.001 0.000 0.327 98 W C -1.217 175.395 176.519 0.155 0.000 1.041 98 W CA -0.753 56.695 57.345 0.171 0.000 1.229 98 W CB 2.383 31.990 29.460 0.244 0.000 1.397 98 W HN 0.316 nan 8.180 nan 0.000 0.479 99 V N 4.379 124.539 119.914 0.410 0.000 2.409 99 V HA 0.411 4.531 4.120 0.001 0.000 0.291 99 V C -0.581 175.653 176.094 0.234 0.000 1.020 99 V CA -0.953 61.549 62.300 0.337 0.000 0.848 99 V CB 0.762 32.793 31.823 0.347 0.000 0.990 99 V HN 0.308 nan 8.190 nan 0.000 0.430 100 F N 2.276 122.318 119.950 0.154 0.000 2.399 100 F HA 0.742 5.269 4.527 0.001 0.000 0.334 100 F C 1.068 176.937 175.800 0.115 0.000 1.097 100 F CA 0.142 58.191 58.000 0.081 0.000 1.076 100 F CB 1.769 40.745 39.000 -0.040 0.000 1.162 100 F HN 0.614 nan 8.300 nan 0.000 0.495 101 G N 0.635 109.618 108.800 0.306 0.000 2.522 101 G HA2 0.409 4.369 3.960 0.001 0.000 0.304 101 G HA3 0.409 4.369 3.960 0.001 0.000 0.304 101 G C 0.797 175.943 174.900 0.410 0.000 1.210 101 G CA -0.432 44.820 45.100 0.254 0.000 0.960 101 G HN 0.898 nan 8.290 nan 0.000 0.497 102 G N -1.271 107.695 108.800 0.275 0.000 2.848 102 G HA2 0.474 4.434 3.960 0.001 0.000 0.208 102 G HA3 0.474 4.434 3.960 0.001 0.000 0.208 102 G C 1.033 175.978 174.900 0.075 0.000 1.152 102 G CA 0.937 46.205 45.100 0.280 0.000 0.789 102 G HN 1.879 nan 8.290 nan 0.000 0.531 103 G N -1.344 107.359 108.800 -0.161 0.000 2.785 103 G HA2 0.009 3.969 3.960 0.001 0.000 0.685 103 G HA3 0.009 3.969 3.960 0.001 0.000 0.685 103 G C -0.445 174.329 174.900 -0.210 0.000 1.480 103 G CA -0.230 44.486 45.100 -0.639 0.000 0.915 103 G HN 0.608 nan 8.290 nan 0.000 0.576 104 T N 1.998 116.485 114.554 -0.111 0.000 2.840 104 T HA 0.510 4.861 4.350 0.001 0.000 0.287 104 T C 0.138 174.860 174.700 0.037 0.000 0.991 104 T CA -0.695 61.422 62.100 0.029 0.000 0.964 104 T CB 1.050 70.005 68.868 0.145 0.000 0.954 104 T HN 0.645 nan 8.240 nan 0.000 0.438 105 K N 3.059 123.460 120.400 0.002 0.000 2.284 105 K HA 0.434 4.755 4.320 0.001 0.000 0.287 105 K C -0.471 176.161 176.600 0.054 0.000 1.081 105 K CA -0.714 55.572 56.287 -0.002 0.000 0.910 105 K CB 0.737 33.208 32.500 -0.048 0.000 1.088 105 K HN 0.285 nan 8.250 nan 0.000 0.478 106 L N 2.506 123.814 121.223 0.142 0.000 2.289 106 L HA 0.315 4.655 4.340 0.001 0.000 0.285 106 L C -0.713 176.232 176.870 0.125 0.000 1.049 106 L CA 0.385 55.328 54.840 0.173 0.000 0.804 106 L CB 1.597 43.852 42.059 0.327 0.000 1.195 106 L HN 0.516 nan 8.230 nan 0.000 0.428 107 T N 4.330 118.928 114.554 0.073 0.000 2.807 107 T HA 0.570 4.920 4.350 0.001 0.000 0.279 107 T C -0.813 173.941 174.700 0.090 0.000 0.993 107 T CA -0.420 61.717 62.100 0.061 0.000 0.970 107 T CB 1.587 70.415 68.868 -0.067 0.000 0.950 107 T HN 0.331 nan 8.240 nan 0.000 0.441 108 V N 4.727 124.726 119.914 0.142 0.000 2.325 108 V HA 0.236 4.356 4.120 0.001 0.000 0.280 108 V C 0.044 176.256 176.094 0.196 0.000 1.016 108 V CA -0.934 61.444 62.300 0.129 0.000 0.818 108 V CB 1.197 33.086 31.823 0.111 0.000 1.019 108 V HN 0.753 nan 8.190 nan 0.000 0.434 109 L N 4.624 125.961 121.223 0.189 0.000 2.825 109 L HA 0.026 4.366 4.340 0.001 0.000 0.278 109 L C 1.442 178.425 176.870 0.188 0.000 1.125 109 L CA 1.177 56.184 54.840 0.278 0.000 1.023 109 L CB 0.020 42.190 42.059 0.185 0.000 1.377 109 L HN 0.805 nan 8.230 nan 0.000 0.471 110 G N 4.143 113.049 108.800 0.176 0.000 3.126 110 G HA2 0.126 4.086 3.960 0.001 0.000 0.224 110 G HA3 0.126 4.086 3.960 0.001 0.000 0.224 110 G C 0.397 175.247 174.900 -0.082 0.000 1.142 110 G CA 0.088 45.203 45.100 0.026 0.000 0.759 110 G HN 0.676 nan 8.290 nan 0.000 0.550 111 Q N -0.313 119.423 119.800 -0.106 0.000 2.736 111 Q HA 0.246 4.587 4.340 0.001 0.000 0.273 111 Q C -3.232 172.743 176.000 -0.041 0.000 0.948 111 Q CA -1.332 54.387 55.803 -0.140 0.000 0.854 111 Q CB 1.035 29.607 28.738 -0.277 0.000 1.569 111 Q HN -0.055 nan 8.270 nan 0.000 0.405 112 P HA -0.022 nan 4.420 nan 0.000 0.268 112 P C -0.699 176.723 177.300 0.204 0.000 1.189 112 P CA 0.064 63.221 63.100 0.094 0.000 0.771 112 P CB 0.361 32.096 31.700 0.059 0.000 0.822 113 K N 0.958 121.496 120.400 0.230 0.000 2.469 113 K HA 0.328 4.648 4.320 0.001 0.000 0.274 113 K C 0.356 177.121 176.600 0.275 0.000 0.983 113 K CA 0.512 56.974 56.287 0.292 0.000 0.974 113 K CB 0.083 32.698 32.500 0.192 0.000 0.913 113 K HN 0.513 nan 8.250 nan 0.000 0.493 114 S N 1.036 116.940 115.700 0.340 0.000 2.556 114 S HA 0.569 5.039 4.470 0.001 0.000 0.271 114 S C -1.158 173.571 174.600 0.216 0.000 1.135 114 S CA -0.837 57.505 58.200 0.235 0.000 0.858 114 S CB 1.359 64.675 63.200 0.193 0.000 1.114 114 S HN 0.422 nan 8.310 nan 0.000 0.468 115 S N 3.040 118.808 115.700 0.114 0.000 2.608 115 S HA 0.691 5.162 4.470 0.001 0.000 0.291 115 S C -2.601 171.989 174.600 -0.016 0.000 1.146 115 S CA -1.174 57.038 58.200 0.021 0.000 1.043 115 S CB 1.333 64.562 63.200 0.047 0.000 1.037 115 S HN 0.730 nan 8.310 nan 0.000 0.520 116 P HA 0.182 nan 4.420 nan 0.000 0.271 116 P C -1.217 176.084 177.300 0.001 0.000 1.218 116 P CA -0.394 62.705 63.100 -0.000 0.000 0.780 116 P CB 0.468 32.070 31.700 -0.163 0.000 0.901 117 S N 1.113 116.836 115.700 0.039 0.000 2.532 117 S HA 0.340 4.811 4.470 0.001 0.000 0.318 117 S C 0.172 174.769 174.600 -0.004 0.000 1.083 117 S CA -0.672 57.534 58.200 0.011 0.000 1.131 117 S CB 0.383 63.595 63.200 0.021 0.000 0.973 117 S HN 0.193 nan 8.310 nan 0.000 0.468 118 V N 3.182 123.068 119.914 -0.047 0.000 2.617 118 V HA 0.810 4.931 4.120 0.001 0.000 0.298 118 V C 0.444 176.468 176.094 -0.117 0.000 1.048 118 V CA -0.461 61.787 62.300 -0.086 0.000 0.964 118 V CB 1.748 33.501 31.823 -0.116 0.000 1.004 118 V HN 0.921 nan 8.190 nan 0.000 0.466 119 T N 3.416 117.865 114.554 -0.174 0.000 3.172 119 T HA 0.460 4.810 4.350 0.001 0.000 0.320 119 T C -1.342 173.112 174.700 -0.410 0.000 1.085 119 T CA -0.522 61.397 62.100 -0.302 0.000 1.052 119 T CB 1.084 69.730 68.868 -0.370 0.000 1.107 119 T HN 0.506 nan 8.240 nan 0.000 0.458 120 L N 4.587 125.595 121.223 -0.358 0.000 2.282 120 L HA 0.632 4.973 4.340 0.001 0.000 0.288 120 L C -1.247 175.454 176.870 -0.281 0.000 1.033 120 L CA -0.894 53.810 54.840 -0.227 0.000 0.807 120 L CB 0.646 42.672 42.059 -0.055 0.000 1.209 120 L HN 0.715 nan 8.230 nan 0.000 0.423 121 F N 5.614 125.632 119.950 0.114 0.000 2.420 121 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 121 F C -1.749 174.109 175.800 0.096 0.000 1.113 121 F CA -2.423 55.633 58.000 0.093 0.000 1.059 121 F CB 0.955 39.998 39.000 0.071 0.000 1.128 121 F HN 0.355 nan 8.300 nan 0.000 0.475 122 P HA 0.200 nan 4.420 nan 0.000 0.276 122 P C -2.656 174.647 177.300 0.004 0.000 1.252 122 P CA -1.577 61.626 63.100 0.172 0.000 0.802 122 P CB 0.060 31.899 31.700 0.231 0.000 1.035 123 P HA 0.023 nan 4.420 nan 0.000 0.271 123 P C 0.150 177.310 177.300 -0.234 0.000 1.218 123 P CA 0.134 63.025 63.100 -0.348 0.000 0.780 123 P CB 0.381 31.637 31.700 -0.740 0.000 0.901 124 S N 1.499 117.096 115.700 -0.173 0.000 2.603 124 S HA 0.138 4.608 4.470 0.001 0.000 0.268 124 S C 1.344 175.868 174.600 -0.127 0.000 1.317 124 S CA -0.114 58.015 58.200 -0.117 0.000 1.012 124 S CB 0.287 63.429 63.200 -0.097 0.000 0.926 124 S HN 0.389 nan 8.310 nan 0.000 0.539 125 S N 2.073 117.727 115.700 -0.077 0.000 2.338 125 S HA -0.074 4.397 4.470 0.001 0.000 0.218 125 S C 1.741 176.303 174.600 -0.063 0.000 1.032 125 S CA 1.472 59.637 58.200 -0.059 0.000 0.999 125 S CB -0.869 62.316 63.200 -0.024 0.000 0.905 125 S HN 0.860 nan 8.310 nan 0.000 0.439 126 E N 1.454 121.620 120.200 -0.056 0.000 2.113 126 E HA -0.232 4.118 4.350 0.001 0.000 0.210 126 E C 2.006 178.567 176.600 -0.065 0.000 1.040 126 E CA 1.573 57.942 56.400 -0.052 0.000 0.847 126 E CB -0.276 29.393 29.700 -0.051 0.000 0.755 126 E HN 0.535 nan 8.360 nan 0.000 0.459 127 E N -0.040 120.108 120.200 -0.087 0.000 2.047 127 E HA -0.141 4.209 4.350 0.001 0.000 0.191 127 E C 2.125 178.654 176.600 -0.118 0.000 0.987 127 E CA 0.698 57.035 56.400 -0.105 0.000 0.799 127 E CB -0.105 29.517 29.700 -0.130 0.000 0.752 127 E HN 0.227 nan 8.360 nan 0.000 0.449 128 L N 0.937 122.075 121.223 -0.142 0.000 2.127 128 L HA -0.214 4.127 4.340 0.001 0.000 0.211 128 L C 2.374 179.199 176.870 -0.075 0.000 1.089 128 L CA 1.222 55.977 54.840 -0.143 0.000 0.757 128 L CB -0.288 41.676 42.059 -0.158 0.000 0.899 128 L HN 0.164 nan 8.230 nan 0.000 0.434 129 E N -0.546 119.619 120.200 -0.058 0.000 2.110 129 E HA -0.217 4.134 4.350 0.001 0.000 0.193 129 E C 1.944 178.523 176.600 -0.036 0.000 0.988 129 E CA 1.773 58.152 56.400 -0.035 0.000 0.804 129 E CB -0.082 29.599 29.700 -0.030 0.000 0.745 129 E HN 0.570 nan 8.360 nan 0.000 0.458 130 T N -1.079 113.447 114.554 -0.048 0.000 3.215 130 T HA -0.044 4.307 4.350 0.001 0.000 0.254 130 T C 0.798 175.472 174.700 -0.043 0.000 1.149 130 T CA 0.465 62.538 62.100 -0.044 0.000 1.042 130 T CB -0.028 68.809 68.868 -0.052 0.000 0.966 130 T HN 0.055 nan 8.240 nan 0.000 0.534 131 N N 0.239 118.913 118.700 -0.044 0.000 2.818 131 N HA -0.139 4.601 4.740 0.001 0.000 0.250 131 N C -1.050 174.431 175.510 -0.047 0.000 1.108 131 N CA 0.782 53.812 53.050 -0.034 0.000 0.745 131 N CB -1.301 37.175 38.487 -0.018 0.000 1.104 131 N HN 0.628 nan 8.380 nan 0.000 0.557 132 K N -0.111 120.242 120.400 -0.080 0.000 2.375 132 K HA 0.834 5.154 4.320 0.001 0.000 0.249 132 K C -0.732 175.768 176.600 -0.167 0.000 0.942 132 K CA -0.126 56.102 56.287 -0.099 0.000 0.806 132 K CB 1.904 34.347 32.500 -0.094 0.000 1.227 132 K HN 0.195 nan 8.250 nan 0.000 0.430 133 A N 1.790 124.500 122.820 -0.183 0.000 2.702 133 A HA 0.380 4.700 4.320 0.001 0.000 0.305 133 A C -0.976 176.465 177.584 -0.238 0.000 1.213 133 A CA -0.676 51.173 52.037 -0.312 0.000 0.745 133 A CB 0.394 19.156 19.000 -0.396 0.000 1.161 133 A HN 0.550 nan 8.150 nan 0.000 0.445 134 T N 4.301 118.729 114.554 -0.210 0.000 2.733 134 T HA 0.496 4.847 4.350 0.001 0.000 0.294 134 T C 0.103 174.753 174.700 -0.084 0.000 0.956 134 T CA -0.152 61.875 62.100 -0.122 0.000 0.987 134 T CB 0.237 69.049 68.868 -0.093 0.000 0.920 134 T HN 0.463 nan 8.240 nan 0.000 0.470 135 L N 3.238 124.433 121.223 -0.046 0.000 2.307 135 L HA 0.699 5.039 4.340 0.001 0.000 0.282 135 L C -0.303 176.704 176.870 0.229 0.000 1.051 135 L CA -1.163 53.716 54.840 0.064 0.000 0.804 135 L CB 1.028 43.122 42.059 0.057 0.000 1.197 135 L HN 0.292 nan 8.230 nan 0.000 0.431 136 V N 1.712 121.824 119.914 0.331 0.000 2.555 136 V HA 0.379 4.500 4.120 0.001 0.000 0.302 136 V C -0.368 175.914 176.094 0.314 0.000 1.038 136 V CA -0.544 61.969 62.300 0.355 0.000 0.887 136 V CB 2.286 34.361 31.823 0.421 0.000 0.991 136 V HN 0.950 nan 8.190 nan 0.000 0.434 137 c N 4.639 123.365 118.600 0.209 0.000 2.396 137 c HA 0.840 5.410 4.570 0.001 0.000 0.321 137 c C 0.321 174.416 174.090 0.009 0.000 1.233 137 c CA -0.095 56.277 56.329 0.072 0.000 1.440 137 c CB 0.697 43.204 42.510 -0.005 0.000 2.110 137 c HN 1.069 nan 8.230 nan 0.000 0.473 138 T N 3.730 118.278 114.554 -0.010 0.000 2.829 138 T HA 0.769 5.120 4.350 0.001 0.000 0.280 138 T C -0.813 173.895 174.700 0.014 0.000 0.999 138 T CA -0.508 61.612 62.100 0.033 0.000 0.983 138 T CB 1.078 70.017 68.868 0.120 0.000 0.968 138 T HN 0.497 nan 8.240 nan 0.000 0.446 139 I N 2.847 123.460 120.570 0.072 0.000 2.433 139 I HA 0.654 4.825 4.170 0.001 0.000 0.292 139 I C -0.594 175.683 176.117 0.266 0.000 1.001 139 I CA -0.741 60.638 61.300 0.131 0.000 1.119 139 I CB 1.661 39.688 38.000 0.045 0.000 1.289 139 I HN 0.634 nan 8.210 nan 0.000 0.438 140 I N 3.493 124.213 120.570 0.250 0.000 3.095 140 I HA 0.301 4.472 4.170 0.001 0.000 0.310 140 I C -0.234 175.974 176.117 0.151 0.000 1.196 140 I CA -0.417 60.980 61.300 0.162 0.000 0.985 140 I CB 2.072 40.121 38.000 0.082 0.000 1.250 140 I HN 0.590 nan 8.210 nan 0.000 0.446 141 D N 2.998 123.406 120.400 0.014 0.000 2.733 141 D HA -0.241 4.399 4.640 0.001 0.000 0.232 141 D C -0.714 175.621 176.300 0.057 0.000 1.161 141 D CA 1.035 55.031 54.000 -0.008 0.000 0.653 141 D CB -0.821 39.987 40.800 0.012 0.000 1.052 141 D HN 0.257 nan 8.370 nan 0.000 0.424 142 F N -0.661 119.306 119.950 0.029 0.000 2.399 142 F HA 0.628 5.155 4.527 0.001 0.000 0.334 142 F C -0.464 175.462 175.800 0.210 0.000 1.097 142 F CA -1.192 56.769 58.000 -0.065 0.000 1.076 142 F CB 0.916 39.707 39.000 -0.349 0.000 1.162 142 F HN -0.089 nan 8.300 nan 0.000 0.495 143 Y N 4.224 124.707 120.300 0.305 0.000 2.362 143 Y HA 0.446 4.996 4.550 0.001 0.000 0.326 143 Y C -2.805 173.330 175.900 0.391 0.000 1.083 143 Y CA -2.764 55.537 58.100 0.335 0.000 1.073 143 Y CB 2.101 40.680 38.460 0.198 0.000 1.211 143 Y HN 0.520 nan 8.280 nan 0.000 0.433 144 P HA 0.110 nan 4.420 nan 0.000 0.270 144 P C 0.279 177.576 177.300 -0.005 0.000 1.223 144 P CA 0.100 62.920 63.100 -0.466 0.000 0.785 144 P CB 0.817 32.263 31.700 -0.423 0.000 0.923 145 G N 0.509 109.086 108.800 -0.372 0.000 3.284 145 G HA2 0.384 4.344 3.960 0.001 0.000 0.251 145 G HA3 0.384 4.344 3.960 0.001 0.000 0.251 145 G C -0.406 174.424 174.900 -0.117 0.000 0.913 145 G CA -0.122 44.645 45.100 -0.556 0.000 1.947 145 G HN 0.350 nan 8.290 nan 0.000 0.635 146 V N -0.385 119.616 119.914 0.144 0.000 2.851 146 V HA 0.735 4.856 4.120 0.001 0.000 0.307 146 V C -0.729 175.350 176.094 -0.024 0.000 1.129 146 V CA -0.966 61.339 62.300 0.008 0.000 0.932 146 V CB 1.750 33.524 31.823 -0.082 0.000 1.024 146 V HN 0.226 nan 8.190 nan 0.000 0.426 147 V N 2.720 122.568 119.914 -0.109 0.000 3.167 147 V HA 0.755 4.876 4.120 0.001 0.000 0.293 147 V C -0.940 175.080 176.094 -0.124 0.000 1.379 147 V CA 0.048 62.229 62.300 -0.198 0.000 1.019 147 V CB 2.955 34.463 31.823 -0.525 0.000 1.115 147 V HN 1.009 nan 8.190 nan 0.000 0.442 148 T N 4.601 119.084 114.554 -0.117 0.000 2.807 148 T HA 0.723 5.073 4.350 0.001 0.000 0.279 148 T C -0.774 173.865 174.700 -0.102 0.000 0.993 148 T CA -0.404 61.649 62.100 -0.078 0.000 0.970 148 T CB 1.516 70.349 68.868 -0.058 0.000 0.950 148 T HN 0.679 nan 8.240 nan 0.000 0.441 149 V N 3.253 123.124 119.914 -0.072 0.000 2.628 149 V HA 0.604 4.725 4.120 0.001 0.000 0.306 149 V C -0.695 175.361 176.094 -0.063 0.000 1.045 149 V CA -0.805 61.424 62.300 -0.118 0.000 0.905 149 V CB 2.056 33.814 31.823 -0.108 0.000 0.997 149 V HN 0.857 nan 8.190 nan 0.000 0.436 150 D N 2.015 122.325 120.400 -0.150 0.000 2.934 150 D HA 0.398 5.039 4.640 0.001 0.000 0.230 150 D C -1.466 174.733 176.300 -0.167 0.000 1.204 150 D CA -0.202 53.771 54.000 -0.044 0.000 0.873 150 D CB 2.359 43.146 40.800 -0.022 0.000 1.645 150 D HN 0.443 nan 8.370 nan 0.000 0.502 151 W N 1.326 122.638 121.300 0.021 0.000 2.606 151 W HA 0.452 5.112 4.660 -0.000 0.000 0.332 151 W C 0.346 176.885 176.519 0.033 0.000 1.052 151 W CA -0.615 56.754 57.345 0.040 0.000 1.223 151 W CB 1.750 31.247 29.460 0.062 0.000 1.383 151 W HN -0.131 nan 8.180 nan 0.000 0.524 152 K N 2.025 122.591 120.400 0.276 0.000 2.443 152 K HA 0.612 4.933 4.320 0.001 0.000 0.252 152 K C -1.579 175.116 176.600 0.159 0.000 0.933 152 K CA -0.986 55.390 56.287 0.149 0.000 0.792 152 K CB 2.616 35.148 32.500 0.054 0.000 1.185 152 K HN 0.171 nan 8.250 nan 0.000 0.425 153 V N 3.848 123.781 119.914 0.033 0.000 2.357 153 V HA 0.128 4.248 4.120 0.001 0.000 0.281 153 V C -0.447 175.479 176.094 -0.279 0.000 1.015 153 V CA -0.500 61.708 62.300 -0.153 0.000 0.827 153 V CB 1.093 32.837 31.823 -0.131 0.000 1.018 153 V HN 0.931 nan 8.190 nan 0.000 0.432 154 D N 4.182 124.417 120.400 -0.274 0.000 3.041 154 D HA -0.199 4.442 4.640 0.001 0.000 0.220 154 D C 1.164 177.395 176.300 -0.116 0.000 1.157 154 D CA 1.694 55.574 54.000 -0.199 0.000 0.876 154 D CB -1.136 39.545 40.800 -0.200 0.000 1.107 154 D HN 1.212 nan 8.370 nan 0.000 0.422 155 G N -1.402 107.345 108.800 -0.088 0.000 2.792 155 G HA2 -0.270 3.690 3.960 0.001 0.000 0.201 155 G HA3 -0.270 3.690 3.960 0.001 0.000 0.201 155 G C 0.386 175.264 174.900 -0.037 0.000 1.322 155 G CA 0.194 45.263 45.100 -0.051 0.000 0.910 155 G HN 0.484 nan 8.290 nan 0.000 0.535 156 T N 4.933 119.457 114.554 -0.050 0.000 2.905 156 T HA 0.435 4.786 4.350 0.001 0.000 0.299 156 T C -2.349 172.348 174.700 -0.004 0.000 1.024 156 T CA 0.313 62.394 62.100 -0.032 0.000 1.151 156 T CB 1.203 70.039 68.868 -0.052 0.000 0.987 156 T HN 0.320 nan 8.240 nan 0.000 0.535 157 P HA 0.205 nan 4.420 nan 0.000 0.271 157 P C -0.446 176.899 177.300 0.074 0.000 1.220 157 P CA -0.449 62.687 63.100 0.060 0.000 0.768 157 P CB 0.484 32.214 31.700 0.049 0.000 0.848 158 V N 4.742 124.736 119.914 0.133 0.000 2.356 158 V HA 0.018 4.138 4.120 0.001 0.000 0.258 158 V C 1.669 177.827 176.094 0.106 0.000 1.065 158 V CA 0.407 62.772 62.300 0.107 0.000 0.935 158 V CB 0.078 31.976 31.823 0.125 0.000 1.061 158 V HN 0.741 nan 8.190 nan 0.000 0.484 159 T N 2.643 117.239 114.554 0.070 0.000 3.098 159 T HA -0.052 4.299 4.350 0.001 0.000 0.266 159 T C 0.442 175.172 174.700 0.049 0.000 1.145 159 T CA 0.957 63.093 62.100 0.060 0.000 1.092 159 T CB -0.164 68.730 68.868 0.043 0.000 0.908 159 T HN 0.801 nan 8.240 nan 0.000 0.526 160 Q N -1.548 118.272 119.800 0.034 0.000 2.472 160 Q HA 0.525 4.865 4.340 0.001 0.000 0.281 160 Q C 0.171 176.160 176.000 -0.018 0.000 0.997 160 Q CA -0.607 55.206 55.803 0.016 0.000 0.828 160 Q CB 1.029 29.779 28.738 0.020 0.000 1.443 160 Q HN 0.384 nan 8.270 nan 0.000 0.390 161 G N 1.387 110.173 108.800 -0.022 0.000 2.212 161 G HA2 -0.136 3.824 3.960 0.001 0.000 0.255 161 G HA3 -0.136 3.824 3.960 0.001 0.000 0.255 161 G C -0.510 174.327 174.900 -0.106 0.000 1.062 161 G CA 0.399 45.471 45.100 -0.047 0.000 0.815 161 G HN 0.883 nan 8.290 nan 0.000 0.497 162 M N -1.391 118.154 119.600 -0.091 0.000 2.197 162 M HA 0.850 5.330 4.480 0.001 0.000 0.301 162 M C -0.711 175.610 176.300 0.036 0.000 0.987 162 M CA -0.857 54.359 55.300 -0.139 0.000 0.921 162 M CB 2.093 34.514 32.600 -0.298 0.000 1.569 162 M HN -0.021 nan 8.290 nan 0.000 0.431 163 E N 2.220 122.489 120.200 0.114 0.000 2.248 163 E HA 0.661 5.011 4.350 0.001 0.000 0.267 163 E C -1.038 175.693 176.600 0.218 0.000 0.877 163 E CA -0.619 55.885 56.400 0.173 0.000 0.759 163 E CB 2.641 32.449 29.700 0.180 0.000 1.182 163 E HN 0.832 nan 8.360 nan 0.000 0.418 164 T N 0.569 115.228 114.554 0.175 0.000 2.932 164 T HA 0.442 4.793 4.350 0.001 0.000 0.289 164 T C 0.580 175.362 174.700 0.136 0.000 1.039 164 T CA -0.792 61.393 62.100 0.143 0.000 1.024 164 T CB 1.677 70.625 68.868 0.133 0.000 1.090 164 T HN 0.576 nan 8.240 nan 0.000 0.496 165 T N -0.025 114.599 114.554 0.117 0.000 2.924 165 T HA 0.505 4.855 4.350 0.001 0.000 0.301 165 T C -0.792 173.985 174.700 0.127 0.000 1.120 165 T CA -0.780 61.400 62.100 0.134 0.000 0.940 165 T CB 0.387 69.340 68.868 0.141 0.000 1.591 165 T HN 0.476 nan 8.240 nan 0.000 0.578 166 Q N 0.842 120.721 119.800 0.132 0.000 2.348 166 Q HA 0.556 4.896 4.340 0.001 0.000 0.265 166 Q C -2.807 173.286 176.000 0.155 0.000 0.998 166 Q CA -2.259 53.623 55.803 0.131 0.000 0.831 166 Q CB 0.391 29.203 28.738 0.123 0.000 1.251 166 Q HN 0.407 nan 8.270 nan 0.000 0.456 167 P HA -0.035 nan 4.420 nan 0.000 0.264 167 P C -0.811 176.651 177.300 0.270 0.000 1.173 167 P CA 0.380 63.626 63.100 0.244 0.000 0.761 167 P CB 0.520 32.329 31.700 0.181 0.000 0.794 168 S N 1.180 117.047 115.700 0.278 0.000 2.627 168 S HA 0.520 4.991 4.470 0.001 0.000 0.283 168 S C -0.739 173.849 174.600 -0.019 0.000 1.127 168 S CA -1.159 57.136 58.200 0.159 0.000 0.863 168 S CB 1.979 65.217 63.200 0.063 0.000 1.121 168 S HN 0.228 nan 8.310 nan 0.000 0.479 169 K N 1.057 121.329 120.400 -0.214 0.000 2.234 169 K HA 0.294 4.615 4.320 0.001 0.000 0.282 169 K C -0.130 176.314 176.600 -0.260 0.000 1.039 169 K CA -0.236 55.781 56.287 -0.450 0.000 0.928 169 K CB 0.789 33.049 32.500 -0.400 0.000 1.039 169 K HN 0.586 nan 8.250 nan 0.000 0.470 170 Q N 0.165 119.799 119.800 -0.277 0.000 2.249 170 Q HA 0.038 4.379 4.340 0.001 0.000 0.226 170 Q C 1.309 177.214 176.000 -0.157 0.000 0.983 170 Q CA -0.208 55.493 55.803 -0.170 0.000 0.930 170 Q CB 1.172 29.822 28.738 -0.146 0.000 1.193 170 Q HN 0.775 nan 8.270 nan 0.000 0.508 171 S N 0.597 116.231 115.700 -0.110 0.000 2.419 171 S HA -0.150 4.320 4.470 0.001 0.000 0.233 171 S C 0.989 175.523 174.600 -0.110 0.000 1.016 171 S CA 1.475 59.616 58.200 -0.098 0.000 0.974 171 S CB -0.282 62.876 63.200 -0.069 0.000 0.786 171 S HN 0.755 nan 8.310 nan 0.000 0.492 172 N N 1.865 120.495 118.700 -0.117 0.000 2.362 172 N HA 0.059 4.800 4.740 0.001 0.000 0.211 172 N C -0.050 175.356 175.510 -0.173 0.000 1.170 172 N CA 0.108 53.084 53.050 -0.125 0.000 0.828 172 N CB -1.453 36.972 38.487 -0.103 0.000 1.034 172 N HN 0.485 nan 8.380 nan 0.000 0.475 173 N N -0.590 117.991 118.700 -0.198 0.000 2.681 173 N HA -0.201 4.540 4.740 0.001 0.000 0.250 173 N C -0.643 174.690 175.510 -0.294 0.000 1.133 173 N CA 0.974 53.871 53.050 -0.254 0.000 0.732 173 N CB -0.505 37.868 38.487 -0.191 0.000 1.107 173 N HN 0.604 nan 8.380 nan 0.000 0.559 174 K N -0.610 119.640 120.400 -0.252 0.000 2.209 174 K HA 0.490 4.811 4.320 0.001 0.000 0.238 174 K C -0.376 176.044 176.600 -0.299 0.000 1.028 174 K CA -0.209 56.011 56.287 -0.111 0.000 0.935 174 K CB 0.572 33.028 32.500 -0.073 0.000 1.162 174 K HN -0.034 nan 8.250 nan 0.000 0.485 175 Y N -0.133 119.946 120.300 -0.370 0.000 2.633 175 Y HA 0.455 5.006 4.550 0.001 0.000 0.339 175 Y C 0.061 175.445 175.900 -0.860 0.000 1.045 175 Y CA -1.129 56.621 58.100 -0.584 0.000 1.098 175 Y CB 1.687 39.782 38.460 -0.609 0.000 1.296 175 Y HN 0.453 nan 8.280 nan 0.000 0.494 176 M N 1.036 120.444 119.600 -0.320 0.000 2.593 176 M HA 1.033 5.514 4.480 0.001 0.000 0.290 176 M C -1.653 174.768 176.300 0.201 0.000 1.244 176 M CA -0.809 54.468 55.300 -0.038 0.000 0.857 176 M CB 3.011 35.615 32.600 0.007 0.000 1.738 176 M HN 0.725 nan 8.290 nan 0.000 0.461 177 A N 0.839 123.838 122.820 0.297 0.000 2.540 177 A HA 0.901 5.222 4.320 0.001 0.000 0.291 177 A C -1.463 176.199 177.584 0.131 0.000 1.083 177 A CA -0.252 51.925 52.037 0.234 0.000 0.650 177 A CB 1.403 20.584 19.000 0.300 0.000 1.292 177 A HN 1.364 nan 8.150 nan 0.000 0.435 178 S N -0.390 115.341 115.700 0.053 0.000 2.543 178 S HA 0.769 5.239 4.470 0.001 0.000 0.273 178 S C -0.663 173.835 174.600 -0.169 0.000 1.152 178 S CA -0.183 57.974 58.200 -0.072 0.000 0.910 178 S CB 1.354 64.475 63.200 -0.132 0.000 1.105 178 S HN 1.693 nan 8.310 nan 0.000 0.465 179 S N 0.789 116.405 115.700 -0.141 0.000 2.621 179 S HA 0.884 5.355 4.470 0.001 0.000 0.302 179 S C -1.813 172.704 174.600 -0.138 0.000 1.093 179 S CA -0.454 57.760 58.200 0.023 0.000 1.017 179 S CB 0.650 64.099 63.200 0.415 0.000 1.077 179 S HN 0.621 nan 8.310 nan 0.000 0.517 180 Y N 1.045 121.476 120.300 0.218 0.000 2.553 180 Y HA 0.719 5.269 4.550 -0.000 0.000 0.347 180 Y C -0.702 174.947 175.900 -0.418 0.000 1.019 180 Y CA -1.012 57.074 58.100 -0.024 0.000 1.032 180 Y CB 1.640 40.083 38.460 -0.029 0.000 1.284 180 Y HN 0.536 nan 8.280 nan 0.000 0.466 181 L N 1.646 122.624 121.223 -0.408 0.000 2.408 181 L HA 0.848 5.188 4.340 0.001 0.000 0.268 181 L C -0.988 175.732 176.870 -0.250 0.000 0.986 181 L CA -0.269 54.211 54.840 -0.600 0.000 0.820 181 L CB 2.228 43.635 42.059 -1.086 0.000 1.303 181 L HN 0.677 nan 8.230 nan 0.000 0.411 182 T N 5.848 120.297 114.554 -0.174 0.000 2.949 182 T HA 0.738 5.088 4.350 0.001 0.000 0.300 182 T C -0.902 173.766 174.700 -0.054 0.000 0.988 182 T CA -0.313 61.724 62.100 -0.105 0.000 0.993 182 T CB 0.995 69.807 68.868 -0.094 0.000 0.984 182 T HN 0.392 nan 8.240 nan 0.000 0.442 183 L N 1.696 122.904 121.223 -0.025 0.000 2.301 183 L HA 0.808 5.149 4.340 0.001 0.000 0.264 183 L C 0.969 177.853 176.870 0.025 0.000 1.016 183 L CA -1.118 53.749 54.840 0.045 0.000 0.821 183 L CB 0.817 42.965 42.059 0.148 0.000 1.346 183 L HN 0.668 nan 8.230 nan 0.000 0.429 184 T N -2.472 112.113 114.554 0.051 0.000 2.770 184 T HA 0.520 4.871 4.350 0.001 0.000 0.281 184 T C 1.138 175.872 174.700 0.057 0.000 0.981 184 T CA -0.057 62.060 62.100 0.029 0.000 0.955 184 T CB 0.937 69.822 68.868 0.030 0.000 1.060 184 T HN 0.711 nan 8.240 nan 0.000 0.531 185 A N 0.132 122.972 122.820 0.035 0.000 2.067 185 A HA 0.051 4.371 4.320 0.001 0.000 0.219 185 A C 2.431 180.116 177.584 0.168 0.000 1.158 185 A CA 0.764 52.842 52.037 0.069 0.000 0.661 185 A CB -0.662 18.350 19.000 0.020 0.000 0.801 185 A HN 0.721 nan 8.150 nan 0.000 0.452 186 R N 0.076 120.643 120.500 0.112 0.000 2.075 186 R HA 0.029 4.369 4.340 0.001 0.000 0.226 186 R C 1.969 178.315 176.300 0.077 0.000 1.114 186 R CA 1.583 57.733 56.100 0.084 0.000 0.972 186 R CB -0.424 29.904 30.300 0.047 0.000 0.869 186 R HN 0.699 nan 8.270 nan 0.000 0.437 187 E N -0.415 119.845 120.200 0.101 0.000 2.077 187 E HA -0.234 4.117 4.350 0.001 0.000 0.193 187 E C 1.599 178.269 176.600 0.117 0.000 0.989 187 E CA 1.016 57.470 56.400 0.090 0.000 0.800 187 E CB -0.323 29.469 29.700 0.152 0.000 0.746 187 E HN 0.435 nan 8.360 nan 0.000 0.452 188 W N 2.301 123.634 121.300 0.055 0.000 2.318 188 W HA -0.287 4.374 4.660 0.001 0.000 0.313 188 W C 1.400 177.989 176.519 0.117 0.000 1.221 188 W CA 1.880 59.300 57.345 0.125 0.000 1.266 188 W CB -0.167 29.311 29.460 0.029 0.000 1.150 188 W HN 0.082 nan 8.180 nan 0.000 0.496 189 E N 0.031 120.248 120.200 0.028 0.000 2.058 189 E HA -0.242 4.108 4.350 0.001 0.000 0.194 189 E C 2.244 178.726 176.600 -0.195 0.000 0.997 189 E CA 1.802 58.146 56.400 -0.092 0.000 0.801 189 E CB -0.463 29.256 29.700 0.032 0.000 0.746 189 E HN 0.221 nan 8.360 nan 0.000 0.450 190 R N 0.039 120.385 120.500 -0.256 0.000 2.261 190 R HA -0.079 4.261 4.340 0.001 0.000 0.236 190 R C 0.205 176.215 176.300 -0.484 0.000 1.141 190 R CA 0.735 56.603 56.100 -0.387 0.000 1.001 190 R CB -0.160 29.862 30.300 -0.465 0.000 0.866 190 R HN 0.281 nan 8.270 nan 0.000 0.468 191 H N -1.762 117.237 119.070 -0.119 0.000 2.538 191 H HA 0.150 4.706 4.556 0.000 0.000 0.353 191 H C 0.544 175.648 175.328 -0.372 0.000 1.109 191 H CA -0.656 55.239 56.048 -0.254 0.000 1.192 191 H CB 2.050 31.591 29.762 -0.368 0.000 1.555 191 H HN -0.041 nan 8.280 nan 0.000 0.518 192 S N 0.760 116.325 115.700 -0.225 0.000 2.524 192 S HA 0.122 4.592 4.470 0.001 0.000 0.215 192 S C 0.245 174.694 174.600 -0.252 0.000 0.986 192 S CA -0.324 57.747 58.200 -0.214 0.000 0.911 192 S CB 0.212 63.337 63.200 -0.125 0.000 0.805 192 S HN 0.452 nan 8.310 nan 0.000 0.501 193 S N 0.585 116.026 115.700 -0.431 0.000 2.557 193 S HA 0.723 5.193 4.470 0.001 0.000 0.291 193 S C -1.657 172.616 174.600 -0.545 0.000 1.116 193 S CA -0.713 57.293 58.200 -0.324 0.000 0.992 193 S CB 0.848 63.940 63.200 -0.180 0.000 1.028 193 S HN 0.296 nan 8.310 nan 0.000 0.484 194 Y N 0.549 120.878 120.300 0.048 0.000 2.354 194 Y HA 0.680 5.230 4.550 0.001 0.000 0.330 194 Y C 0.151 176.126 175.900 0.124 0.000 1.011 194 Y CA -0.563 57.613 58.100 0.126 0.000 1.099 194 Y CB 2.278 40.871 38.460 0.223 0.000 1.179 194 Y HN 0.736 nan 8.280 nan 0.000 0.442 195 S N 2.209 118.058 115.700 0.248 0.000 2.513 195 S HA 0.653 5.123 4.470 0.001 0.000 0.299 195 S C -1.325 173.246 174.600 -0.048 0.000 1.087 195 S CA -0.489 57.762 58.200 0.085 0.000 1.012 195 S CB 1.035 64.239 63.200 0.007 0.000 1.044 195 S HN 0.817 nan 8.310 nan 0.000 0.485 196 c N 5.101 123.513 118.600 -0.313 0.000 2.319 196 c HA 0.635 5.205 4.570 0.001 0.000 0.323 196 c C -0.816 173.004 174.090 -0.451 0.000 1.277 196 c CA -0.294 55.566 56.329 -0.780 0.000 1.517 196 c CB -0.043 41.961 42.510 -0.843 0.000 2.206 196 c HN 0.895 nan 8.230 nan 0.000 0.486 197 Q N 4.597 124.126 119.800 -0.452 0.000 2.325 197 Q HA 0.548 4.889 4.340 0.001 0.000 0.270 197 Q C -1.190 174.660 176.000 -0.250 0.000 1.020 197 Q CA -0.544 55.102 55.803 -0.262 0.000 0.785 197 Q CB 2.458 31.093 28.738 -0.172 0.000 1.259 197 Q HN 0.590 nan 8.270 nan 0.000 0.452 198 V N 2.843 122.637 119.914 -0.200 0.000 2.326 198 V HA 0.275 4.395 4.120 0.001 0.000 0.281 198 V C -0.075 175.945 176.094 -0.123 0.000 1.015 198 V CA -0.567 61.621 62.300 -0.187 0.000 0.823 198 V CB 1.468 33.160 31.823 -0.219 0.000 1.009 198 V HN 0.807 nan 8.190 nan 0.000 0.436 199 T N 2.177 116.668 114.554 -0.105 0.000 2.845 199 T HA 0.524 4.875 4.350 0.001 0.000 0.288 199 T C -0.467 174.218 174.700 -0.025 0.000 0.980 199 T CA -0.469 61.597 62.100 -0.057 0.000 1.071 199 T CB 1.035 69.863 68.868 -0.067 0.000 0.941 199 T HN 0.725 nan 8.240 nan 0.000 0.487 200 H N 1.900 120.904 119.070 -0.110 0.000 3.083 200 H HA 0.112 4.669 4.556 0.001 0.000 0.339 200 H C -0.628 174.664 175.328 -0.061 0.000 1.020 200 H CA -0.349 55.635 56.048 -0.107 0.000 1.360 200 H CB 1.060 30.753 29.762 -0.116 0.000 1.811 200 H HN 0.794 nan 8.280 nan 0.000 0.493 201 E N 3.475 123.464 120.200 -0.351 0.000 2.199 201 E HA -0.226 4.125 4.350 0.001 0.000 0.208 201 E C 1.039 177.467 176.600 -0.286 0.000 1.310 201 E CA 1.279 57.506 56.400 -0.288 0.000 0.709 201 E CB -1.801 27.736 29.700 -0.271 0.000 1.127 201 E HN 1.110 nan 8.360 nan 0.000 0.354 202 G N 0.242 108.884 108.800 -0.264 0.000 2.205 202 G HA2 -0.318 3.643 3.960 0.001 0.000 0.261 202 G HA3 -0.318 3.643 3.960 0.001 0.000 0.261 202 G C -0.007 174.618 174.900 -0.458 0.000 0.980 202 G CA 0.655 45.541 45.100 -0.356 0.000 0.632 202 G HN 0.528 nan 8.290 nan 0.000 0.533 203 H N 1.090 120.148 119.070 -0.021 0.000 2.587 203 H HA 0.474 5.031 4.556 0.001 0.000 0.325 203 H C -0.117 175.203 175.328 -0.013 0.000 1.012 203 H CA 0.098 56.142 56.048 -0.006 0.000 1.213 203 H CB 1.112 30.883 29.762 0.016 0.000 1.431 203 H HN 0.155 nan 8.280 nan 0.000 0.492 204 T N 3.159 117.764 114.554 0.084 0.000 2.869 204 T HA 0.330 4.680 4.350 0.001 0.000 0.295 204 T C 0.586 175.294 174.700 0.013 0.000 0.987 204 T CA -0.529 61.580 62.100 0.014 0.000 1.109 204 T CB 0.959 69.818 68.868 -0.015 0.000 0.932 204 T HN 0.205 nan 8.240 nan 0.000 0.518 205 V N 2.828 122.725 119.914 -0.029 0.000 2.588 205 V HA 0.546 4.667 4.120 0.001 0.000 0.304 205 V C -0.138 175.906 176.094 -0.085 0.000 1.042 205 V CA -0.821 61.449 62.300 -0.050 0.000 0.877 205 V CB 1.824 33.611 31.823 -0.060 0.000 0.996 205 V HN 0.899 nan 8.190 nan 0.000 0.425 206 E N 2.954 123.109 120.200 -0.076 0.000 2.272 206 E HA 0.667 5.018 4.350 0.001 0.000 0.269 206 E C -1.381 175.170 176.600 -0.082 0.000 0.877 206 E CA -0.916 55.430 56.400 -0.091 0.000 0.755 206 E CB 2.406 32.063 29.700 -0.071 0.000 1.192 206 E HN 0.611 nan 8.360 nan 0.000 0.422 207 K N 1.289 121.629 120.400 -0.099 0.000 2.443 207 K HA 0.526 4.847 4.320 0.001 0.000 0.252 207 K C -1.538 175.026 176.600 -0.061 0.000 0.933 207 K CA -0.332 55.904 56.287 -0.085 0.000 0.792 207 K CB 2.049 34.481 32.500 -0.114 0.000 1.185 207 K HN 0.410 nan 8.250 nan 0.000 0.425 208 S N 1.765 117.452 115.700 -0.022 0.000 2.732 208 S HA 0.765 5.236 4.470 0.001 0.000 0.293 208 S C -1.851 172.782 174.600 0.055 0.000 1.159 208 S CA -0.903 57.312 58.200 0.026 0.000 0.847 208 S CB 1.114 64.326 63.200 0.019 0.000 1.169 208 S HN 0.462 nan 8.310 nan 0.000 0.501 209 L N -1.105 120.181 121.223 0.105 0.000 2.513 209 L HA 0.789 5.129 4.340 0.001 0.000 0.261 209 L C -0.656 176.294 176.870 0.132 0.000 0.945 209 L CA -0.599 54.321 54.840 0.133 0.000 0.848 209 L CB 1.770 43.944 42.059 0.191 0.000 1.334 209 L HN 0.457 nan 8.230 nan 0.000 0.407 210 S N 1.171 116.926 115.700 0.090 0.000 2.461 210 S HA 0.426 4.897 4.470 0.001 0.000 0.322 210 S C 0.879 175.513 174.600 0.058 0.000 1.063 210 S CA -0.549 57.679 58.200 0.047 0.000 1.120 210 S CB 0.835 64.046 63.200 0.018 0.000 0.968 210 S HN 0.832 nan 8.310 nan 0.000 0.467 211 R N 3.133 123.654 120.500 0.035 0.000 2.075 211 R HA 0.113 4.453 4.340 0.001 0.000 0.232 211 R C 0.610 176.894 176.300 -0.026 0.000 1.126 211 R CA 1.330 57.426 56.100 -0.007 0.000 0.963 211 R CB 0.014 30.207 30.300 -0.178 0.000 0.858 211 R HN 0.669 nan 8.270 nan 0.000 0.435 212 A N 0.000 122.791 122.820 -0.049 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 212 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486