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 2hk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRDLRG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 3.473 124.045 120.570 0.004 0.000 2.441 2 I HA 0.330 4.577 4.170 0.127 0.000 0.287 2 I C -0.373 175.744 176.117 0.000 0.000 1.049 2 I CA -0.298 61.004 61.300 0.004 0.000 1.381 2 I CB 0.460 38.462 38.000 0.003 0.000 1.409 2 I HN 0.567 nan 8.210 nan 0.000 0.523 3 N N 4.260 122.959 118.700 -0.001 0.000 3.229 3 N HA 0.505 5.321 4.740 0.127 0.000 0.315 3 N C 0.092 175.598 175.510 -0.008 0.000 1.520 3 N CA -0.763 52.284 53.050 -0.004 0.000 0.769 3 N CB 0.767 39.252 38.487 -0.003 0.000 1.766 3 N HN 0.404 nan 8.380 nan 0.000 0.618 4 A N -1.331 121.483 122.820 -0.010 0.000 2.239 4 A HA -0.039 4.358 4.320 0.127 0.000 0.209 4 A C 1.439 179.013 177.584 -0.018 0.000 1.171 4 A CA 0.767 52.795 52.037 -0.015 0.000 0.768 4 A CB -0.820 18.170 19.000 -0.016 0.000 0.790 4 A HN 0.675 nan 8.150 nan 0.000 0.478 5 Q N -0.907 118.886 119.800 -0.013 0.000 2.281 5 Q HA 0.062 4.479 4.340 0.127 0.000 0.215 5 Q C -0.327 175.666 176.000 -0.011 0.000 0.867 5 Q CA 0.001 55.796 55.803 -0.013 0.000 0.940 5 Q CB 0.448 29.182 28.738 -0.007 0.000 1.111 5 Q HN 0.471 nan 8.270 nan 0.000 0.513 6 T N 2.075 116.625 114.554 -0.007 0.000 2.867 6 T HA 0.047 4.473 4.350 0.127 0.000 0.297 6 T C -0.271 174.421 174.700 -0.013 0.000 0.989 6 T CA 0.404 62.505 62.100 0.001 0.000 1.159 6 T CB 0.752 69.623 68.868 0.005 0.000 0.928 6 T HN 0.229 nan 8.240 nan 0.000 0.538 7 Q N 1.491 121.291 119.800 0.000 0.000 2.227 7 Q HA 0.564 4.981 4.340 0.127 0.000 0.245 7 Q C -0.649 175.322 176.000 -0.048 0.000 0.926 7 Q CA -0.957 54.815 55.803 -0.053 0.000 0.895 7 Q CB 1.360 30.066 28.738 -0.053 0.000 1.230 7 Q HN 0.405 nan 8.270 nan 0.000 0.450 8 L N 1.812 122.921 121.223 -0.190 0.000 2.322 8 L HA 0.495 4.912 4.340 0.127 0.000 0.279 8 L C -1.725 174.880 176.870 -0.441 0.000 1.036 8 L CA -0.225 54.506 54.840 -0.181 0.000 0.807 8 L CB 0.809 42.780 42.059 -0.147 0.000 1.226 8 L HN 0.505 nan 8.230 nan 0.000 0.433 9 Y N 2.386 122.498 120.300 -0.314 0.000 2.562 9 Y HA 0.795 5.420 4.550 0.126 0.000 0.345 9 Y C 0.382 175.864 175.900 -0.697 0.000 1.045 9 Y CA -0.295 57.477 58.100 -0.547 0.000 1.028 9 Y CB 2.486 40.597 38.460 -0.581 0.000 1.297 9 Y HN 0.725 nan 8.280 nan 0.000 0.463 10 G N -0.032 108.370 108.800 -0.663 0.000 2.663 10 G HA2 0.521 4.557 3.960 0.127 0.000 0.299 10 G HA3 0.521 4.557 3.960 0.127 0.000 0.299 10 G C -2.296 172.307 174.900 -0.495 0.000 1.372 10 G CA -0.775 43.889 45.100 -0.727 0.000 0.781 10 G HN 0.643 nan 8.290 nan 0.000 0.491 11 V N 0.930 120.713 119.914 -0.218 0.000 2.483 11 V HA 0.706 4.902 4.120 0.127 0.000 0.297 11 V C -0.307 175.887 176.094 0.167 0.000 1.027 11 V CA -0.925 61.426 62.300 0.084 0.000 0.855 11 V CB 0.861 32.816 31.823 0.219 0.000 0.995 11 V HN 0.832 nan 8.190 nan 0.000 0.424 12 I N 4.816 125.505 120.570 0.199 0.000 2.437 12 I HA 1.067 5.314 4.170 0.127 0.000 0.298 12 I C 0.281 176.472 176.117 0.124 0.000 0.984 12 I CA -0.207 61.192 61.300 0.166 0.000 1.214 12 I CB 1.583 39.649 38.000 0.109 0.000 1.365 12 I HN 0.850 nan 8.210 nan 0.000 0.469 13 G N 4.340 113.221 108.800 0.135 0.000 2.328 13 G HA2 0.469 4.505 3.960 0.127 0.000 0.295 13 G HA3 0.469 4.505 3.960 0.127 0.000 0.295 13 G C -2.247 172.962 174.900 0.514 0.000 1.413 13 G CA -0.550 44.782 45.100 0.387 0.000 0.817 13 G HN 0.568 nan 8.290 nan 0.000 0.546 14 F N 1.631 121.845 119.950 0.440 0.000 2.831 14 F HA 0.625 5.199 4.527 0.079 0.000 0.346 14 F C -2.494 173.440 175.800 0.223 0.000 1.224 14 F CA -2.593 55.594 58.000 0.312 0.000 1.048 14 F CB 1.695 40.901 39.000 0.344 0.000 1.339 14 F HN 0.337 nan 8.300 nan 0.000 0.514 15 P HA 0.496 nan 4.420 nan 0.000 0.279 15 P C -0.179 177.353 177.300 0.387 0.000 1.282 15 P CA -0.130 63.330 63.100 0.601 0.000 0.788 15 P CB 1.764 33.740 31.700 0.460 0.000 1.139 16 V N -1.027 119.050 119.914 0.272 0.000 3.643 16 V HA 0.045 4.242 4.120 0.127 0.000 0.271 16 V C 1.164 177.347 176.094 0.148 0.000 1.698 16 V CA 0.209 62.640 62.300 0.219 0.000 1.113 16 V CB -0.168 31.767 31.823 0.187 0.000 0.930 16 V HN 0.397 nan 8.190 nan 0.000 0.395 17 K N -0.386 120.069 120.400 0.091 0.000 2.574 17 K HA -0.007 4.389 4.320 0.127 0.000 0.193 17 K C 1.087 177.660 176.600 -0.046 0.000 1.035 17 K CA 1.164 57.443 56.287 -0.014 0.000 0.982 17 K CB -0.079 32.370 32.500 -0.086 0.000 0.795 17 K HN 0.654 nan 8.250 nan 0.000 0.491 18 H N -1.138 118.015 119.070 0.137 0.000 2.705 18 H HA 0.099 4.710 4.556 0.091 0.000 0.269 18 H C 0.441 175.889 175.328 0.200 0.000 0.998 18 H CA -0.269 55.881 56.048 0.170 0.000 1.193 18 H CB 0.841 30.718 29.762 0.193 0.000 1.485 18 H HN -0.058 nan 8.280 nan 0.000 0.521 19 S N 0.471 116.337 115.700 0.276 0.000 2.560 19 S HA 0.008 4.554 4.470 0.127 0.000 0.284 19 S C 1.144 175.818 174.600 0.123 0.000 1.327 19 S CA -0.280 58.055 58.200 0.225 0.000 1.055 19 S CB 0.422 63.743 63.200 0.203 0.000 0.868 19 S HN 0.421 nan 8.310 nan 0.000 0.506 20 L N 4.110 125.380 121.223 0.077 0.000 2.585 20 L HA 0.090 4.506 4.340 0.127 0.000 0.226 20 L C 2.392 179.295 176.870 0.055 0.000 1.113 20 L CA 0.035 54.877 54.840 0.003 0.000 0.876 20 L CB -0.329 41.635 42.059 -0.158 0.000 1.072 20 L HN 0.639 nan 8.230 nan 0.000 0.468 21 S N 1.107 116.830 115.700 0.037 0.000 2.374 21 S HA -0.129 4.417 4.470 0.127 0.000 0.227 21 S C -0.627 173.475 174.600 -0.831 0.000 1.037 21 S CA 1.694 59.647 58.200 -0.411 0.000 1.024 21 S CB -0.709 62.442 63.200 -0.083 0.000 0.861 21 S HN 0.297 nan 8.310 nan 0.000 0.456 22 P HA 0.030 nan 4.420 nan 0.000 0.219 22 P C 1.463 178.589 177.300 -0.290 0.000 1.150 22 P CA 0.531 63.469 63.100 -0.269 0.000 0.814 22 P CB 0.008 31.722 31.700 0.024 0.000 0.787 23 V N -0.015 119.781 119.914 -0.197 0.000 2.270 23 V HA -0.235 3.962 4.120 0.127 0.000 0.245 23 V C 2.236 178.249 176.094 -0.136 0.000 1.043 23 V CA 2.207 64.435 62.300 -0.120 0.000 1.014 23 V CB -1.457 30.334 31.823 -0.055 0.000 0.645 23 V HN 0.114 nan 8.190 nan 0.000 0.447 24 F N 0.158 119.970 119.950 -0.230 0.000 2.206 24 F HA -0.052 4.550 4.527 0.125 0.000 0.298 24 F C 2.320 177.953 175.800 -0.277 0.000 1.090 24 F CA 1.112 58.958 58.000 -0.258 0.000 1.323 24 F CB -0.933 37.891 39.000 -0.293 0.000 1.028 24 F HN 0.015 nan 8.300 nan 0.000 0.492 25 Q N 1.311 120.476 119.800 -1.058 0.000 2.181 25 Q HA -0.155 4.262 4.340 0.127 0.000 0.205 25 Q C 1.593 177.391 176.000 -0.337 0.000 0.980 25 Q CA 1.274 56.576 55.803 -0.835 0.000 0.862 25 Q CB -0.697 27.050 28.738 -1.652 0.000 0.905 25 Q HN 0.599 nan 8.270 nan 0.000 0.429 26 N N -0.276 118.266 118.700 -0.265 0.000 2.416 26 N HA 0.000 4.817 4.740 0.127 0.000 0.177 26 N C 1.463 176.943 175.510 -0.050 0.000 1.036 26 N CA 0.790 53.786 53.050 -0.090 0.000 0.901 26 N CB 0.211 38.660 38.487 -0.062 0.000 0.976 26 N HN 0.167 nan 8.380 nan 0.000 0.444 27 A N 1.378 124.153 122.820 -0.075 0.000 1.897 27 A HA 0.025 4.422 4.320 0.127 0.000 0.215 27 A C 2.300 179.864 177.584 -0.034 0.000 1.181 27 A CA 0.589 52.600 52.037 -0.042 0.000 0.620 27 A CB -0.534 18.430 19.000 -0.060 0.000 0.821 27 A HN 0.132 nan 8.150 nan 0.000 0.443 28 L N -0.513 120.648 121.223 -0.104 0.000 2.046 28 L HA -0.182 4.235 4.340 0.127 0.000 0.208 28 L C 2.471 179.333 176.870 -0.013 0.000 1.077 28 L CA 1.254 55.955 54.840 -0.233 0.000 0.747 28 L CB -0.640 41.094 42.059 -0.542 0.000 0.896 28 L HN 0.347 nan 8.230 nan 0.000 0.432 29 I N -0.616 120.033 120.570 0.133 0.000 2.226 29 I HA -0.262 3.984 4.170 0.127 0.000 0.245 29 I C 2.947 179.146 176.117 0.136 0.000 1.100 29 I CA 1.011 62.440 61.300 0.214 0.000 1.374 29 I CB -0.338 37.737 38.000 0.125 0.000 1.057 29 I HN 0.274 nan 8.210 nan 0.000 0.413 30 R N 0.311 120.863 120.500 0.087 0.000 2.092 30 R HA -0.225 4.191 4.340 0.127 0.000 0.231 30 R C 2.344 178.692 176.300 0.081 0.000 1.119 30 R CA 1.664 57.804 56.100 0.067 0.000 0.970 30 R CB -0.645 29.682 30.300 0.046 0.000 0.864 30 R HN 0.338 nan 8.270 nan 0.000 0.440 31 Y N 0.600 120.887 120.300 -0.022 0.000 2.181 31 Y HA -0.130 4.496 4.550 0.127 0.000 0.288 31 Y C 2.006 177.909 175.900 0.004 0.000 1.146 31 Y CA 1.924 60.006 58.100 -0.030 0.000 1.164 31 Y CB -0.289 38.124 38.460 -0.080 0.000 0.982 31 Y HN 0.146 nan 8.280 nan 0.000 0.515 32 A N -0.230 122.666 122.820 0.126 0.000 2.235 32 A HA 0.249 4.645 4.320 0.127 0.000 0.208 32 A C 1.720 179.335 177.584 0.052 0.000 1.172 32 A CA 0.735 52.840 52.037 0.114 0.000 0.786 32 A CB -1.461 17.750 19.000 0.352 0.000 0.804 32 A HN 0.875 nan 8.150 nan 0.000 0.479 33 G N -0.340 108.476 108.800 0.027 0.000 2.338 33 G HA2 -0.222 3.815 3.960 0.127 0.000 0.296 33 G HA3 -0.222 3.815 3.960 0.127 0.000 0.296 33 G C -0.059 174.865 174.900 0.041 0.000 1.040 33 G CA 0.597 45.706 45.100 0.015 0.000 1.004 33 G HN 0.484 nan 8.290 nan 0.000 0.509 34 L N -0.830 120.436 121.223 0.072 0.000 2.375 34 L HA 0.460 4.876 4.340 0.127 0.000 0.268 34 L C 0.711 177.613 176.870 0.053 0.000 1.058 34 L CA -1.135 53.744 54.840 0.065 0.000 0.803 34 L CB 1.302 43.407 42.059 0.076 0.000 1.212 34 L HN 0.167 nan 8.230 nan 0.000 0.451 35 N N 1.439 120.168 118.700 0.048 0.000 3.234 35 N HA 0.497 5.313 4.740 0.127 0.000 0.272 35 N C -0.985 174.561 175.510 0.060 0.000 1.254 35 N CA -0.107 52.968 53.050 0.042 0.000 1.087 35 N CB 0.384 38.888 38.487 0.028 0.000 1.356 35 N HN 0.718 nan 8.380 nan 0.000 0.511 36 A N 0.511 123.377 122.820 0.076 0.000 2.564 36 A HA 0.813 5.210 4.320 0.127 0.000 0.288 36 A C -1.460 176.183 177.584 0.100 0.000 1.164 36 A CA -0.632 51.478 52.037 0.122 0.000 0.712 36 A CB 1.707 20.832 19.000 0.210 0.000 1.303 36 A HN 0.211 nan 8.150 nan 0.000 0.418 37 V N -0.099 119.890 119.914 0.126 0.000 2.888 37 V HA 0.559 4.755 4.120 0.127 0.000 0.309 37 V C -2.063 174.107 176.094 0.128 0.000 1.114 37 V CA -0.390 61.965 62.300 0.092 0.000 0.940 37 V CB 2.121 33.970 31.823 0.044 0.000 1.021 37 V HN 0.924 nan 8.190 nan 0.000 0.426 38 Y N 5.896 126.172 120.300 -0.040 0.000 2.328 38 Y HA 0.773 5.397 4.550 0.124 0.000 0.336 38 Y C -0.687 175.116 175.900 -0.163 0.000 0.960 38 Y CA -0.543 57.509 58.100 -0.080 0.000 1.134 38 Y CB 1.307 39.699 38.460 -0.112 0.000 1.166 38 Y HN 0.535 nan 8.280 nan 0.000 0.464 39 L N 4.157 125.206 121.223 -0.289 0.000 2.256 39 L HA 0.905 5.322 4.340 0.127 0.000 0.261 39 L C -0.636 175.837 176.870 -0.661 0.000 1.022 39 L CA -1.646 52.928 54.840 -0.443 0.000 0.828 39 L CB 1.832 43.526 42.059 -0.608 0.000 1.374 39 L HN 0.632 nan 8.230 nan 0.000 0.436 40 A N 0.655 123.131 122.820 -0.574 0.000 2.271 40 A HA 0.716 5.112 4.320 0.127 0.000 0.317 40 A C -1.266 176.017 177.584 -0.502 0.000 1.245 40 A CA -0.211 51.587 52.037 -0.398 0.000 0.857 40 A CB -0.007 18.913 19.000 -0.134 0.000 1.175 40 A HN 0.417 nan 8.150 nan 0.000 0.512 41 F N 1.411 121.362 119.950 0.002 0.000 2.291 41 F HA 0.292 4.895 4.527 0.126 0.000 0.368 41 F C 0.769 176.569 175.800 0.001 0.000 1.085 41 F CA -0.617 57.391 58.000 0.015 0.000 1.165 41 F CB 1.309 40.357 39.000 0.079 0.000 1.429 41 F HN 0.728 nan 8.300 nan 0.000 0.503 42 E N 4.384 124.646 120.200 0.104 0.000 1.775 42 E HA 0.201 4.627 4.350 0.127 0.000 0.266 42 E C -0.159 176.392 176.600 -0.081 0.000 1.191 42 E CA -0.386 56.002 56.400 -0.020 0.000 1.048 42 E CB -0.044 29.590 29.700 -0.110 0.000 1.081 42 E HN 0.598 nan 8.360 nan 0.000 0.434 43 I N 0.987 121.545 120.570 -0.019 0.000 2.677 43 I HA 0.334 4.580 4.170 0.127 0.000 0.305 43 I C -0.171 175.967 176.117 0.037 0.000 0.988 43 I CA -0.587 60.699 61.300 -0.024 0.000 1.260 43 I CB 1.168 39.139 38.000 -0.048 0.000 1.410 43 I HN 0.108 nan 8.210 nan 0.000 0.523 44 N N 5.144 123.897 118.700 0.089 0.000 2.518 44 N HA 0.292 5.108 4.740 0.127 0.000 0.283 44 N C -1.968 173.804 175.510 0.436 0.000 1.119 44 N CA -1.345 51.863 53.050 0.263 0.000 0.983 44 N CB 1.159 39.747 38.487 0.169 0.000 1.139 44 N HN 0.478 nan 8.380 nan 0.000 0.465 45 P HA -0.242 nan 4.420 nan 0.000 0.216 45 P C 0.925 178.395 177.300 0.282 0.000 0.860 45 P CA 1.515 64.808 63.100 0.321 0.000 1.042 45 P CB 0.248 32.026 31.700 0.131 0.000 0.716 46 E N -0.750 119.548 120.200 0.163 0.000 2.331 46 E HA -0.209 4.217 4.350 0.127 0.000 0.199 46 E C 1.595 178.274 176.600 0.131 0.000 1.008 46 E CA 0.862 57.335 56.400 0.122 0.000 0.843 46 E CB -0.605 29.140 29.700 0.075 0.000 0.761 46 E HN 0.503 nan 8.360 nan 0.000 0.507 47 E N 0.497 120.789 120.200 0.154 0.000 2.463 47 E HA -0.042 4.384 4.350 0.127 0.000 0.191 47 E C 1.664 178.324 176.600 0.099 0.000 1.083 47 E CA -0.254 56.205 56.400 0.098 0.000 0.872 47 E CB 0.010 29.755 29.700 0.075 0.000 0.966 47 E HN 0.091 nan 8.360 nan 0.000 0.491 48 L N 1.001 122.344 121.223 0.200 0.000 2.046 48 L HA -0.187 4.229 4.340 0.127 0.000 0.208 48 L C 2.016 178.957 176.870 0.117 0.000 1.077 48 L CA 1.937 56.901 54.840 0.208 0.000 0.747 48 L CB -0.490 41.826 42.059 0.428 0.000 0.896 48 L HN 0.139 nan 8.230 nan 0.000 0.432 49 K N 0.027 120.488 120.400 0.102 0.000 2.097 49 K HA -0.222 4.174 4.320 0.127 0.000 0.205 49 K C 2.214 178.847 176.600 0.055 0.000 1.050 49 K CA 1.192 57.538 56.287 0.098 0.000 0.938 49 K CB 0.064 32.603 32.500 0.066 0.000 0.718 49 K HN 0.258 nan 8.250 nan 0.000 0.442 50 K N 0.233 120.631 120.400 -0.003 0.000 2.002 50 K HA -0.130 4.267 4.320 0.127 0.000 0.209 50 K C 2.040 178.529 176.600 -0.186 0.000 1.048 50 K CA 1.294 57.539 56.287 -0.070 0.000 0.930 50 K CB -0.202 32.263 32.500 -0.058 0.000 0.714 50 K HN 0.185 nan 8.250 nan 0.000 0.438 51 A N 0.921 123.605 122.820 -0.226 0.000 1.865 51 A HA -0.219 4.177 4.320 0.127 0.000 0.217 51 A C 2.048 179.148 177.584 -0.806 0.000 1.191 51 A CA 1.740 53.472 52.037 -0.509 0.000 0.623 51 A CB -1.011 17.753 19.000 -0.393 0.000 0.826 51 A HN 0.544 nan 8.150 nan 0.000 0.444 52 F N 0.750 120.400 119.950 -0.499 0.000 2.202 52 F HA -0.157 4.445 4.527 0.125 0.000 0.301 52 F C 2.131 177.772 175.800 -0.265 0.000 1.082 52 F CA 2.085 59.889 58.000 -0.328 0.000 1.313 52 F CB -0.124 38.850 39.000 -0.043 0.000 1.024 52 F HN 0.461 nan 8.300 nan 0.000 0.495 53 E N -0.265 119.785 120.200 -0.250 0.000 2.152 53 E HA -0.078 4.348 4.350 0.127 0.000 0.192 53 E C 2.467 178.839 176.600 -0.379 0.000 0.983 53 E CA 0.898 57.146 56.400 -0.254 0.000 0.818 53 E CB -0.566 29.078 29.700 -0.093 0.000 0.758 53 E HN 0.511 nan 8.360 nan 0.000 0.467 54 G N 0.795 109.311 108.800 -0.474 0.000 2.453 54 G HA2 -0.259 3.777 3.960 0.127 0.000 0.215 54 G HA3 -0.259 3.777 3.960 0.127 0.000 0.215 54 G C 1.099 175.750 174.900 -0.415 0.000 1.201 54 G CA 0.768 45.603 45.100 -0.442 0.000 0.784 54 G HN 0.258 nan 8.290 nan 0.000 0.545 55 F N 1.495 121.149 119.950 -0.495 0.000 2.271 55 F HA -0.066 4.535 4.527 0.124 0.000 0.302 55 F C 2.508 177.857 175.800 -0.751 0.000 1.063 55 F CA 0.889 58.508 58.000 -0.636 0.000 1.362 55 F CB -0.435 38.176 39.000 -0.648 0.000 1.060 55 F HN 0.187 nan 8.300 nan 0.000 0.521 56 K N -0.315 119.787 120.400 -0.497 0.000 2.098 56 K HA 0.089 4.485 4.320 0.127 0.000 0.203 56 K C 2.392 178.814 176.600 -0.296 0.000 1.051 56 K CA 0.948 56.977 56.287 -0.430 0.000 0.957 56 K CB -0.369 31.925 32.500 -0.345 0.000 0.738 56 K HN 0.166 nan 8.250 nan 0.000 0.447 57 A N 1.478 124.146 122.820 -0.254 0.000 1.898 57 A HA -0.067 4.329 4.320 0.127 0.000 0.216 57 A C 1.909 179.384 177.584 -0.182 0.000 1.181 57 A CA 1.087 53.013 52.037 -0.186 0.000 0.620 57 A CB -0.517 18.385 19.000 -0.164 0.000 0.819 57 A HN 0.147 nan 8.150 nan 0.000 0.442 58 L N -1.224 119.874 121.223 -0.208 0.000 2.610 58 L HA 0.013 4.430 4.340 0.127 0.000 0.232 58 L C 0.117 176.851 176.870 -0.226 0.000 1.149 58 L CA 0.511 55.238 54.840 -0.188 0.000 0.872 58 L CB -0.580 41.377 42.059 -0.171 0.000 0.992 58 L HN 0.408 nan 8.230 nan 0.000 0.447 59 K N -0.204 120.029 120.400 -0.277 0.000 3.077 59 K HA -0.154 4.243 4.320 0.127 0.000 0.264 59 K C -0.067 176.300 176.600 -0.388 0.000 1.008 59 K CA -0.053 56.052 56.287 -0.303 0.000 0.740 59 K CB -1.906 30.477 32.500 -0.196 0.000 1.273 59 K HN 0.071 nan 8.250 nan 0.000 0.477 60 V N 1.749 121.348 119.914 -0.526 0.000 2.599 60 V HA -0.073 4.124 4.120 0.127 0.000 0.300 60 V C 1.691 177.383 176.094 -0.670 0.000 1.034 60 V CA 0.302 62.240 62.300 -0.603 0.000 1.115 60 V CB 1.171 32.590 31.823 -0.672 0.000 0.934 60 V HN 0.249 nan 8.190 nan 0.000 0.485 61 K N 3.155 123.139 120.400 -0.694 0.000 2.288 61 K HA 0.156 4.552 4.320 0.127 0.000 0.201 61 K C 0.759 177.144 176.600 -0.360 0.000 1.048 61 K CA 0.905 56.834 56.287 -0.597 0.000 0.956 61 K CB 0.097 32.033 32.500 -0.940 0.000 0.746 61 K HN 0.929 nan 8.250 nan 0.000 0.461 62 G N 0.824 109.345 108.800 -0.465 0.000 2.340 62 G HA2 0.413 4.449 3.960 0.127 0.000 0.298 62 G HA3 0.413 4.449 3.960 0.127 0.000 0.298 62 G C -1.465 173.301 174.900 -0.224 0.000 1.498 62 G CA -0.807 44.210 45.100 -0.139 0.000 0.847 62 G HN 0.092 nan 8.290 nan 0.000 0.594 63 I N -2.545 118.175 120.570 0.251 0.000 3.195 63 I HA 0.705 4.951 4.170 0.127 0.000 0.313 63 I C -1.220 175.263 176.117 0.610 0.000 1.237 63 I CA -1.407 60.020 61.300 0.213 0.000 0.963 63 I CB 2.414 40.402 38.000 -0.020 0.000 1.278 63 I HN 0.452 nan 8.210 nan 0.000 0.460 64 N N 1.081 120.057 118.700 0.459 0.000 2.399 64 N HA 0.653 5.470 4.740 0.127 0.000 0.295 64 N C -1.378 174.323 175.510 0.318 0.000 1.048 64 N CA -0.649 52.670 53.050 0.448 0.000 0.886 64 N CB 2.412 41.200 38.487 0.501 0.000 1.185 64 N HN 0.388 nan 8.380 nan 0.000 0.487 65 V N 1.832 121.922 119.914 0.294 0.000 2.384 65 V HA 0.490 4.687 4.120 0.127 0.000 0.287 65 V C 0.326 176.587 176.094 0.278 0.000 1.020 65 V CA -0.516 61.948 62.300 0.274 0.000 0.850 65 V CB 1.040 33.023 31.823 0.266 0.000 0.987 65 V HN 0.844 nan 8.190 nan 0.000 0.436 66 T N 1.159 115.896 114.554 0.305 0.000 2.883 66 T HA 0.667 5.093 4.350 0.127 0.000 0.284 66 T C -0.130 174.793 174.700 0.373 0.000 1.041 66 T CA -0.819 61.464 62.100 0.304 0.000 1.007 66 T CB 1.564 70.604 68.868 0.286 0.000 1.220 66 T HN 0.230 nan 8.240 nan 0.000 0.552 67 V N 3.455 123.543 119.914 0.289 0.000 2.752 67 V HA 0.203 4.400 4.120 0.127 0.000 0.306 67 V C -1.609 174.691 176.094 0.343 0.000 1.099 67 V CA -0.379 62.065 62.300 0.240 0.000 1.240 67 V CB 0.165 32.083 31.823 0.159 0.000 0.887 67 V HN 0.827 nan 8.190 nan 0.000 0.499 68 P HA 0.387 nan 4.420 nan 0.000 0.202 68 P C -0.578 176.486 177.300 -0.393 0.000 1.871 68 P CA -0.117 62.905 63.100 -0.129 0.000 1.068 68 P CB 0.085 31.631 31.700 -0.258 0.000 1.818 69 F N -0.516 119.508 119.950 0.123 0.000 2.899 69 F HA 0.333 4.932 4.527 0.119 0.000 0.337 69 F C 1.700 177.560 175.800 0.101 0.000 1.129 69 F CA -0.272 57.796 58.000 0.113 0.000 1.128 69 F CB 0.255 39.345 39.000 0.150 0.000 1.154 69 F HN -0.133 nan 8.300 nan 0.000 0.531 70 K N 0.872 121.423 120.400 0.252 0.000 2.520 70 K HA -0.128 4.269 4.320 0.127 0.000 0.197 70 K C 0.904 177.577 176.600 0.121 0.000 1.043 70 K CA 1.485 57.882 56.287 0.184 0.000 0.944 70 K CB -0.013 32.578 32.500 0.152 0.000 0.770 70 K HN 0.501 nan 8.250 nan 0.000 0.480 71 E N -0.073 120.185 120.200 0.098 0.000 2.444 71 E HA -0.010 4.416 4.350 0.127 0.000 0.203 71 E C 1.375 177.997 176.600 0.038 0.000 0.847 71 E CA -0.105 56.324 56.400 0.048 0.000 1.142 71 E CB 0.191 29.904 29.700 0.022 0.000 1.125 71 E HN 0.227 nan 8.360 nan 0.000 0.521 72 E N 1.740 121.975 120.200 0.058 0.000 2.219 72 E HA -0.193 4.234 4.350 0.127 0.000 0.198 72 E C 2.243 178.860 176.600 0.029 0.000 0.998 72 E CA 1.312 57.742 56.400 0.049 0.000 0.818 72 E CB -0.478 29.277 29.700 0.092 0.000 0.741 72 E HN 0.451 nan 8.360 nan 0.000 0.477 73 I N -1.689 118.914 120.570 0.056 0.000 2.830 73 I HA -0.113 4.134 4.170 0.127 0.000 0.263 73 I C 2.020 178.079 176.117 -0.096 0.000 1.230 73 I CA 0.752 62.036 61.300 -0.027 0.000 1.480 73 I CB -0.279 37.760 38.000 0.065 0.000 1.095 73 I HN -0.018 nan 8.210 nan 0.000 0.455 74 I N 1.932 122.467 120.570 -0.058 0.000 2.179 74 I HA -0.113 4.133 4.170 0.127 0.000 0.242 74 I C -0.148 175.906 176.117 -0.105 0.000 1.088 74 I CA 1.377 62.628 61.300 -0.081 0.000 1.357 74 I CB -1.731 36.231 38.000 -0.063 0.000 1.051 74 I HN 0.220 nan 8.210 nan 0.000 0.409 75 P HA -0.094 nan 4.420 nan 0.000 0.223 75 P C 1.288 178.511 177.300 -0.129 0.000 1.151 75 P CA 1.187 64.231 63.100 -0.094 0.000 0.787 75 P CB -0.042 31.615 31.700 -0.072 0.000 0.788 76 L N -2.750 118.345 121.223 -0.213 0.000 2.629 76 L HA 0.216 4.633 4.340 0.127 0.000 0.230 76 L C 0.521 177.198 176.870 -0.321 0.000 1.151 76 L CA -0.043 54.591 54.840 -0.343 0.000 0.924 76 L CB -0.673 40.975 42.059 -0.686 0.000 1.137 76 L HN -0.088 nan 8.230 nan 0.000 0.457 77 L N 0.044 121.157 121.223 -0.185 0.000 2.334 77 L HA 0.349 4.765 4.340 0.127 0.000 0.273 77 L C 0.468 177.298 176.870 -0.066 0.000 1.013 77 L CA -0.579 54.196 54.840 -0.108 0.000 0.816 77 L CB 1.951 43.950 42.059 -0.100 0.000 1.278 77 L HN 0.019 nan 8.230 nan 0.000 0.431 78 D N 0.770 121.130 120.400 -0.066 0.000 2.349 78 D HA 0.001 4.718 4.640 0.127 0.000 0.224 78 D C -0.647 175.699 176.300 0.075 0.000 1.029 78 D CA 1.038 55.009 54.000 -0.048 0.000 0.879 78 D CB 0.465 41.176 40.800 -0.147 0.000 0.906 78 D HN 0.313 nan 8.370 nan 0.000 0.528 79 Y N -0.447 119.803 120.300 -0.082 0.000 2.573 79 Y HA 0.276 4.903 4.550 0.128 0.000 0.328 79 Y C -2.007 173.858 175.900 -0.058 0.000 1.170 79 Y CA -0.955 57.151 58.100 0.009 0.000 1.078 79 Y CB 1.296 39.919 38.460 0.271 0.000 1.341 79 Y HN -0.331 nan 8.280 nan 0.000 0.459 80 V N 5.202 124.459 119.914 -1.096 0.000 2.568 80 V HA 0.210 4.406 4.120 0.127 0.000 0.276 80 V C -0.249 175.189 176.094 -1.093 0.000 1.002 80 V CA -1.037 60.769 62.300 -0.825 0.000 0.879 80 V CB 1.195 32.775 31.823 -0.406 0.000 1.040 80 V HN 0.778 nan 8.190 nan 0.000 0.457 81 E N 2.660 122.203 120.200 -1.095 0.000 2.739 81 E HA -0.154 4.273 4.350 0.127 0.000 0.278 81 E C 0.879 177.313 176.600 -0.278 0.000 0.978 81 E CA 0.589 56.703 56.400 -0.477 0.000 0.978 81 E CB 0.633 30.253 29.700 -0.135 0.000 0.982 81 E HN 0.675 nan 8.360 nan 0.000 0.469 82 D N 1.970 122.313 120.400 -0.095 0.000 2.127 82 D HA -0.216 4.500 4.640 0.127 0.000 0.190 82 D C 1.759 177.990 176.300 -0.115 0.000 1.000 82 D CA 2.894 56.851 54.000 -0.072 0.000 0.839 82 D CB -0.310 40.496 40.800 0.010 0.000 0.955 82 D HN 0.726 nan 8.370 nan 0.000 0.446 83 T N -0.402 114.086 114.554 -0.110 0.000 2.737 83 T HA -0.160 4.266 4.350 0.127 0.000 0.269 83 T C 2.082 176.562 174.700 -0.366 0.000 1.040 83 T CA 2.103 64.021 62.100 -0.302 0.000 1.142 83 T CB -0.465 68.218 68.868 -0.308 0.000 0.861 83 T HN 0.152 nan 8.240 nan 0.000 0.456 84 A N 2.090 124.785 122.820 -0.209 0.000 1.902 84 A HA -0.062 4.334 4.320 0.127 0.000 0.217 84 A C 2.467 179.946 177.584 -0.176 0.000 1.181 84 A CA 1.673 53.605 52.037 -0.175 0.000 0.623 84 A CB -0.573 18.342 19.000 -0.143 0.000 0.818 84 A HN 0.612 nan 8.150 nan 0.000 0.443 85 K N -0.737 119.554 120.400 -0.182 0.000 2.002 85 K HA -0.189 4.208 4.320 0.127 0.000 0.209 85 K C 2.139 178.668 176.600 -0.118 0.000 1.048 85 K CA 1.524 57.724 56.287 -0.145 0.000 0.930 85 K CB -0.205 32.211 32.500 -0.140 0.000 0.714 85 K HN 0.477 nan 8.250 nan 0.000 0.438 86 E N 1.528 121.655 120.200 -0.122 0.000 2.065 86 E HA -0.212 4.215 4.350 0.127 0.000 0.201 86 E C 1.776 178.378 176.600 0.003 0.000 1.016 86 E CA 1.637 58.002 56.400 -0.059 0.000 0.818 86 E CB -0.299 29.389 29.700 -0.020 0.000 0.749 86 E HN 0.269 nan 8.360 nan 0.000 0.453 87 I N -0.955 119.535 120.570 -0.134 0.000 2.286 87 I HA -0.121 4.126 4.170 0.127 0.000 0.248 87 I C 1.712 177.894 176.117 0.108 0.000 1.115 87 I CA 1.065 62.354 61.300 -0.018 0.000 1.392 87 I CB -0.380 37.423 38.000 -0.328 0.000 1.065 87 I HN 0.487 nan 8.210 nan 0.000 0.418 88 G N 1.031 109.827 108.800 -0.007 0.000 2.132 88 G HA2 -0.032 4.004 3.960 0.127 0.000 0.228 88 G HA3 -0.032 4.004 3.960 0.127 0.000 0.228 88 G C 0.047 174.952 174.900 0.009 0.000 1.000 88 G CA -0.018 45.081 45.100 -0.002 0.000 0.693 88 G HN 0.833 nan 8.290 nan 0.000 0.515 89 A N -1.555 121.265 122.820 0.000 0.000 2.594 89 A HA 0.845 5.242 4.320 0.127 0.000 0.296 89 A C -0.938 176.670 177.584 0.041 0.000 1.061 89 A CA -0.015 52.040 52.037 0.031 0.000 0.689 89 A CB 1.945 20.978 19.000 0.055 0.000 1.280 89 A HN 1.435 nan 8.150 nan 0.000 0.406 90 V N 2.811 122.769 119.914 0.074 0.000 2.656 90 V HA 0.464 4.660 4.120 0.127 0.000 0.307 90 V C 0.247 176.435 176.094 0.158 0.000 1.051 90 V CA -0.192 62.171 62.300 0.105 0.000 0.893 90 V CB 1.969 33.840 31.823 0.080 0.000 0.999 90 V HN 1.079 nan 8.190 nan 0.000 0.426 91 N N 1.253 120.061 118.700 0.180 0.000 2.239 91 N HA 0.069 4.886 4.740 0.127 0.000 0.208 91 N C 0.156 175.796 175.510 0.216 0.000 1.200 91 N CA -0.096 53.076 53.050 0.204 0.000 0.895 91 N CB 1.327 39.931 38.487 0.194 0.000 1.085 91 N HN 0.519 nan 8.380 nan 0.000 0.500 92 T N 1.222 115.894 114.554 0.197 0.000 2.812 92 T HA 0.565 4.992 4.350 0.127 0.000 0.282 92 T C -1.038 173.836 174.700 0.290 0.000 0.990 92 T CA -0.420 61.775 62.100 0.157 0.000 0.960 92 T CB 2.497 71.316 68.868 -0.082 0.000 0.948 92 T HN -0.120 nan 8.240 nan 0.000 0.438 93 V N 3.700 123.845 119.914 0.384 0.000 2.638 93 V HA 0.559 4.755 4.120 0.127 0.000 0.306 93 V C -0.094 176.252 176.094 0.420 0.000 1.052 93 V CA -0.926 61.577 62.300 0.337 0.000 0.885 93 V CB 2.087 34.014 31.823 0.173 0.000 0.999 93 V HN 0.725 nan 8.190 nan 0.000 0.424 94 K N 2.999 123.602 120.400 0.337 0.000 2.238 94 K HA 0.772 5.168 4.320 0.127 0.000 0.239 94 K C -1.839 174.749 176.600 -0.020 0.000 0.987 94 K CA -0.591 55.925 56.287 0.382 0.000 0.857 94 K CB 1.665 34.455 32.500 0.482 0.000 1.154 94 K HN 0.452 nan 8.250 nan 0.000 0.439 95 F N 1.382 121.520 119.950 0.314 0.000 2.539 95 F HA 0.354 4.956 4.527 0.126 0.000 0.328 95 F C -0.733 175.186 175.800 0.197 0.000 1.148 95 F CA -0.514 57.609 58.000 0.205 0.000 0.940 95 F CB 2.159 41.179 39.000 0.033 0.000 1.194 95 F HN 0.434 nan 8.300 nan 0.000 0.438 96 E N 2.655 123.117 120.200 0.437 0.000 2.294 96 E HA 0.295 4.722 4.350 0.127 0.000 0.272 96 E C -0.887 175.887 176.600 0.291 0.000 0.896 96 E CA -0.816 55.780 56.400 0.328 0.000 0.802 96 E CB 1.422 31.311 29.700 0.315 0.000 1.267 96 E HN 0.768 nan 8.360 nan 0.000 0.406 97 N N 1.728 120.535 118.700 0.177 0.000 2.861 97 N HA -0.195 4.621 4.740 0.127 0.000 0.247 97 N C 0.543 176.116 175.510 0.104 0.000 1.117 97 N CA 0.037 53.162 53.050 0.125 0.000 0.703 97 N CB -0.921 37.651 38.487 0.142 0.000 1.052 97 N HN 0.916 nan 8.380 nan 0.000 0.555 98 G N -0.295 108.569 108.800 0.106 0.000 2.296 98 G HA2 -0.359 3.677 3.960 0.127 0.000 0.282 98 G HA3 -0.359 3.677 3.960 0.127 0.000 0.282 98 G C -0.027 174.942 174.900 0.115 0.000 1.014 98 G CA 1.197 46.348 45.100 0.086 0.000 0.812 98 G HN 0.385 nan 8.290 nan 0.000 0.508 99 K N 0.168 120.636 120.400 0.112 0.000 2.358 99 K HA 0.705 5.102 4.320 0.127 0.000 0.260 99 K C 0.216 176.715 176.600 -0.169 0.000 0.956 99 K CA 0.147 56.395 56.287 -0.063 0.000 0.834 99 K CB 1.537 33.896 32.500 -0.235 0.000 1.102 99 K HN 0.526 nan 8.250 nan 0.000 0.431 100 A N 4.583 127.378 122.820 -0.042 0.000 2.376 100 A HA 0.304 4.700 4.320 0.127 0.000 0.298 100 A C -0.968 176.495 177.584 -0.202 0.000 1.271 100 A CA -0.088 51.885 52.037 -0.106 0.000 0.926 100 A CB -0.447 18.739 19.000 0.310 0.000 1.141 100 A HN 0.673 nan 8.150 nan 0.000 0.539 101 Y N 1.495 121.834 120.300 0.066 0.000 2.323 101 Y HA 0.497 5.123 4.550 0.127 0.000 0.331 101 Y C 1.186 177.141 175.900 0.092 0.000 1.092 101 Y CA 0.114 58.311 58.100 0.160 0.000 1.150 101 Y CB 1.773 40.416 38.460 0.305 0.000 1.200 101 Y HN 0.721 nan 8.280 nan 0.000 0.472 102 G N 1.995 110.792 108.800 -0.006 0.000 2.417 102 G HA2 0.606 4.642 3.960 0.127 0.000 0.334 102 G HA3 0.606 4.642 3.960 0.127 0.000 0.334 102 G C -1.846 172.831 174.900 -0.372 0.000 1.150 102 G CA -0.348 44.715 45.100 -0.061 0.000 0.923 102 G HN 0.526 nan 8.290 nan 0.000 0.485 103 Y N -0.761 119.575 120.300 0.060 0.000 2.744 103 Y HA 0.522 5.148 4.550 0.127 0.000 0.330 103 Y C -0.261 175.679 175.900 0.068 0.000 1.263 103 Y CA -1.336 56.800 58.100 0.061 0.000 1.065 103 Y CB 2.212 40.710 38.460 0.064 0.000 1.306 103 Y HN 0.494 nan 8.280 nan 0.000 0.459 104 N N 0.011 118.889 118.700 0.296 0.000 2.500 104 N HA 0.201 5.017 4.740 0.127 0.000 0.291 104 N C -0.457 175.234 175.510 0.301 0.000 1.092 104 N CA 0.074 53.283 53.050 0.264 0.000 0.890 104 N CB 1.858 40.478 38.487 0.222 0.000 1.466 104 N HN 0.866 nan 8.380 nan 0.000 0.507 105 T N -0.866 113.791 114.554 0.172 0.000 3.023 105 T HA 0.129 4.555 4.350 0.127 0.000 0.253 105 T C 0.849 175.573 174.700 0.040 0.000 1.038 105 T CA 0.189 62.313 62.100 0.040 0.000 0.962 105 T CB 0.364 69.233 68.868 0.001 0.000 1.018 105 T HN 0.224 nan 8.240 nan 0.000 0.521 106 D N 1.926 122.428 120.400 0.170 0.000 2.092 106 D HA -0.111 4.606 4.640 0.127 0.000 0.193 106 D C 2.015 178.463 176.300 0.247 0.000 0.994 106 D CA 1.632 55.755 54.000 0.205 0.000 0.828 106 D CB -0.333 40.596 40.800 0.214 0.000 0.963 106 D HN 0.688 nan 8.370 nan 0.000 0.450 107 W N 1.661 123.031 121.300 0.116 0.000 2.392 107 W HA -0.072 4.664 4.660 0.126 0.000 0.279 107 W C 1.725 178.366 176.519 0.203 0.000 1.225 107 W CA 0.330 57.779 57.345 0.173 0.000 1.233 107 W CB -1.166 28.390 29.460 0.161 0.000 1.122 107 W HN -0.015 nan 8.180 nan 0.000 0.561 108 I N 1.550 121.749 120.570 -0.619 0.000 2.406 108 I HA -0.054 4.192 4.170 0.127 0.000 0.249 108 I C 2.886 178.854 176.117 -0.248 0.000 1.122 108 I CA 1.558 62.460 61.300 -0.662 0.000 1.431 108 I CB -1.113 36.451 38.000 -0.727 0.000 1.087 108 I HN 0.012 nan 8.210 nan 0.000 0.424 109 G N 0.883 109.659 108.800 -0.040 0.000 2.402 109 G HA2 -0.294 3.742 3.960 0.127 0.000 0.216 109 G HA3 -0.294 3.742 3.960 0.127 0.000 0.216 109 G C 1.609 176.616 174.900 0.178 0.000 1.162 109 G CA 0.399 45.586 45.100 0.144 0.000 0.777 109 G HN 0.350 nan 8.290 nan 0.000 0.539 110 F N 0.674 120.668 119.950 0.073 0.000 2.146 110 F HA 0.048 4.651 4.527 0.126 0.000 0.298 110 F C 2.257 178.086 175.800 0.049 0.000 1.096 110 F CA 0.887 58.941 58.000 0.091 0.000 1.275 110 F CB -0.224 38.846 39.000 0.116 0.000 1.008 110 F HN 0.072 nan 8.300 nan 0.000 0.480 111 L N 1.149 122.373 121.223 0.002 0.000 1.994 111 L HA -0.200 4.217 4.340 0.127 0.000 0.208 111 L C 2.409 179.126 176.870 -0.255 0.000 1.071 111 L CA 1.899 56.662 54.840 -0.129 0.000 0.745 111 L CB -1.026 41.040 42.059 0.011 0.000 0.892 111 L HN 0.076 nan 8.230 nan 0.000 0.431 112 K N -1.213 119.002 120.400 -0.308 0.000 2.103 112 K HA -0.157 4.239 4.320 0.127 0.000 0.207 112 K C 2.044 178.500 176.600 -0.240 0.000 1.048 112 K CA 1.620 57.639 56.287 -0.446 0.000 0.930 112 K CB -0.145 31.736 32.500 -1.032 0.000 0.716 112 K HN 0.329 nan 8.250 nan 0.000 0.444 113 S N 1.515 117.150 115.700 -0.108 0.000 2.345 113 S HA -0.103 4.443 4.470 0.127 0.000 0.220 113 S C 1.863 176.372 174.600 -0.152 0.000 1.031 113 S CA 0.785 58.977 58.200 -0.013 0.000 0.996 113 S CB -0.260 62.948 63.200 0.013 0.000 0.882 113 S HN 0.259 nan 8.310 nan 0.000 0.445 114 L N 1.464 122.484 121.223 -0.339 0.000 2.042 114 L HA -0.115 4.302 4.340 0.127 0.000 0.210 114 L C 1.908 178.665 176.870 -0.189 0.000 1.076 114 L CA 1.469 56.106 54.840 -0.338 0.000 0.749 114 L CB -0.267 41.453 42.059 -0.565 0.000 0.893 114 L HN 0.264 nan 8.230 nan 0.000 0.432 115 K N -1.070 119.224 120.400 -0.177 0.000 2.574 115 K HA -0.105 4.291 4.320 0.127 0.000 0.193 115 K C 1.980 178.522 176.600 -0.098 0.000 1.035 115 K CA 0.790 57.003 56.287 -0.124 0.000 0.982 115 K CB 0.061 32.479 32.500 -0.135 0.000 0.795 115 K HN 0.217 nan 8.250 nan 0.000 0.491 116 S N 0.207 115.853 115.700 -0.090 0.000 2.478 116 S HA 0.098 4.645 4.470 0.127 0.000 0.222 116 S C 1.527 176.097 174.600 -0.050 0.000 1.008 116 S CA 0.346 58.509 58.200 -0.062 0.000 0.928 116 S CB 0.267 63.443 63.200 -0.041 0.000 0.781 116 S HN 0.236 nan 8.310 nan 0.000 0.518 117 L N 0.060 121.251 121.223 -0.053 0.000 2.577 117 L HA 0.518 4.935 4.340 0.127 0.000 0.225 117 L C -0.195 176.655 176.870 -0.033 0.000 1.053 117 L CA 0.339 55.157 54.840 -0.036 0.000 0.866 117 L CB 0.412 42.453 42.059 -0.030 0.000 1.132 117 L HN 0.177 nan 8.230 nan 0.000 0.486 118 I N 0.417 120.961 120.570 -0.044 0.000 2.537 118 I HA 0.194 4.441 4.170 0.127 0.000 0.276 118 I C -1.775 174.317 176.117 -0.041 0.000 1.063 118 I CA -1.577 59.703 61.300 -0.032 0.000 1.144 118 I CB 1.667 39.654 38.000 -0.022 0.000 1.252 118 I HN -0.181 nan 8.210 nan 0.000 0.480 119 P HA -0.169 nan 4.420 nan 0.000 0.217 119 P C -0.206 177.073 177.300 -0.035 0.000 1.162 119 P CA 1.587 64.664 63.100 -0.040 0.000 0.901 119 P CB 0.249 31.931 31.700 -0.031 0.000 0.793 120 E N -1.507 118.680 120.200 -0.022 0.000 2.210 120 E HA 0.299 4.725 4.350 0.127 0.000 0.266 120 E C -0.672 175.924 176.600 -0.005 0.000 0.883 120 E CA -0.509 55.883 56.400 -0.014 0.000 0.761 120 E CB 2.617 32.310 29.700 -0.011 0.000 1.156 120 E HN -0.248 nan 8.360 nan 0.000 0.412 121 V N 3.285 123.199 119.914 0.001 0.000 3.380 121 V HA 0.020 4.216 4.120 0.127 0.000 0.307 121 V C 0.191 176.293 176.094 0.014 0.000 1.434 121 V CA -0.014 62.294 62.300 0.015 0.000 1.075 121 V CB -0.259 31.582 31.823 0.030 0.000 0.954 121 V HN 0.526 nan 8.190 nan 0.000 0.444 122 K N 0.510 120.913 120.400 0.005 0.000 2.436 122 K HA 0.137 4.534 4.320 0.127 0.000 0.275 122 K C 0.529 177.129 176.600 -0.000 0.000 0.999 122 K CA 0.611 56.898 56.287 -0.001 0.000 0.980 122 K CB 0.379 32.876 32.500 -0.005 0.000 0.919 122 K HN 0.392 nan 8.250 nan 0.000 0.484 123 E N -0.872 119.324 120.200 -0.007 0.000 3.912 123 E HA -0.214 4.213 4.350 0.127 0.000 0.335 123 E C -0.565 176.040 176.600 0.008 0.000 0.654 123 E CA 1.304 57.701 56.400 -0.004 0.000 1.177 123 E CB -0.669 29.031 29.700 -0.000 0.000 1.650 123 E HN 0.632 nan 8.360 nan 0.000 0.430 124 K N 1.726 122.136 120.400 0.016 0.000 2.355 124 K HA 0.183 4.579 4.320 0.127 0.000 0.270 124 K C 0.335 176.959 176.600 0.041 0.000 1.003 124 K CA 0.305 56.614 56.287 0.037 0.000 0.957 124 K CB 1.007 33.533 32.500 0.043 0.000 0.939 124 K HN 0.182 nan 8.250 nan 0.000 0.482 125 S N 2.414 118.164 115.700 0.083 0.000 2.480 125 S HA 0.595 5.141 4.470 0.127 0.000 0.286 125 S C 0.258 174.956 174.600 0.164 0.000 1.180 125 S CA -0.886 57.383 58.200 0.116 0.000 1.075 125 S CB 0.536 63.900 63.200 0.273 0.000 0.996 125 S HN 0.426 nan 8.310 nan 0.000 0.487 126 I N 2.621 123.269 120.570 0.130 0.000 2.569 126 I HA 0.422 4.668 4.170 0.127 0.000 0.296 126 I C -1.140 175.108 176.117 0.218 0.000 1.028 126 I CA -1.140 60.252 61.300 0.153 0.000 1.082 126 I CB 2.035 40.095 38.000 0.100 0.000 1.264 126 I HN 0.531 nan 8.210 nan 0.000 0.429 127 L N 7.420 128.749 121.223 0.177 0.000 2.298 127 L HA 0.585 5.001 4.340 0.127 0.000 0.284 127 L C -0.815 176.111 176.870 0.094 0.000 1.013 127 L CA -0.303 54.628 54.840 0.152 0.000 0.824 127 L CB 1.419 43.492 42.059 0.024 0.000 1.221 127 L HN 0.310 nan 8.230 nan 0.000 0.418 128 V N 6.058 126.038 119.914 0.109 0.000 2.612 128 V HA 0.511 4.708 4.120 0.127 0.000 0.301 128 V C -0.036 176.145 176.094 0.145 0.000 1.046 128 V CA -0.619 61.733 62.300 0.087 0.000 0.946 128 V CB 1.779 33.622 31.823 0.032 0.000 1.003 128 V HN 0.629 nan 8.190 nan 0.000 0.459 129 L N 3.421 124.743 121.223 0.166 0.000 2.333 129 L HA 0.905 5.321 4.340 0.127 0.000 0.280 129 L C 0.359 177.362 176.870 0.222 0.000 1.004 129 L CA -0.320 54.704 54.840 0.307 0.000 0.820 129 L CB 1.623 43.883 42.059 0.335 0.000 1.247 129 L HN 0.949 nan 8.230 nan 0.000 0.416 130 G N 2.175 111.077 108.800 0.169 0.000 2.788 130 G HA2 0.171 4.207 3.960 0.127 0.000 0.686 130 G HA3 0.171 4.207 3.960 0.127 0.000 0.686 130 G C -0.390 174.500 174.900 -0.016 0.000 1.147 130 G CA -0.270 44.848 45.100 0.031 0.000 0.755 130 G HN 0.982 nan 8.290 nan 0.000 0.634 131 A N 1.186 123.971 122.820 -0.059 0.000 2.676 131 A HA 0.800 5.196 4.320 0.127 0.000 0.297 131 A C 1.279 178.850 177.584 -0.022 0.000 1.132 131 A CA 1.145 53.157 52.037 -0.042 0.000 0.972 131 A CB -0.144 18.813 19.000 -0.071 0.000 1.197 131 A HN 2.196 nan 8.150 nan 0.000 0.524 132 G N -0.946 107.848 108.800 -0.010 0.000 2.494 132 G HA2 0.408 4.445 3.960 0.127 0.000 0.270 132 G HA3 0.408 4.445 3.960 0.127 0.000 0.270 132 G C 1.078 175.990 174.900 0.020 0.000 1.423 132 G CA 0.161 45.263 45.100 0.003 0.000 1.055 132 G HN 0.535 nan 8.290 nan 0.000 0.536 133 G N -0.863 107.957 108.800 0.034 0.000 2.484 133 G HA2 0.174 4.211 3.960 0.127 0.000 0.218 133 G HA3 0.174 4.211 3.960 0.127 0.000 0.218 133 G C 1.685 176.614 174.900 0.049 0.000 1.130 133 G CA 1.493 46.623 45.100 0.049 0.000 0.784 133 G HN 0.842 nan 8.290 nan 0.000 0.543 134 A N 0.268 123.117 122.820 0.048 0.000 2.067 134 A HA 0.185 4.581 4.320 0.127 0.000 0.217 134 A C 2.482 180.058 177.584 -0.013 0.000 1.156 134 A CA 1.827 53.891 52.037 0.045 0.000 0.683 134 A CB -0.346 18.693 19.000 0.066 0.000 0.808 134 A HN 0.338 nan 8.150 nan 0.000 0.455 135 S N -0.515 115.171 115.700 -0.024 0.000 2.377 135 S HA -0.092 4.454 4.470 0.127 0.000 0.223 135 S C 2.135 176.662 174.600 -0.123 0.000 1.030 135 S CA 0.936 59.094 58.200 -0.071 0.000 0.970 135 S CB -0.268 62.912 63.200 -0.032 0.000 0.830 135 S HN 0.626 nan 8.310 nan 0.000 0.473 136 R N 0.842 121.301 120.500 -0.068 0.000 2.117 136 R HA -0.076 4.340 4.340 0.127 0.000 0.243 136 R C 2.487 178.664 176.300 -0.204 0.000 1.143 136 R CA 1.489 57.523 56.100 -0.110 0.000 0.968 136 R CB -0.489 29.855 30.300 0.072 0.000 0.863 136 R HN 0.462 nan 8.270 nan 0.000 0.444 137 A N 0.789 123.552 122.820 -0.094 0.000 1.929 137 A HA -0.094 4.302 4.320 0.127 0.000 0.216 137 A C 2.389 179.926 177.584 -0.080 0.000 1.176 137 A CA 1.428 53.453 52.037 -0.021 0.000 0.628 137 A CB -0.550 18.511 19.000 0.102 0.000 0.816 137 A HN 0.224 nan 8.150 nan 0.000 0.444 138 V N -1.135 118.598 119.914 -0.302 0.000 2.358 138 V HA -0.229 3.967 4.120 0.127 0.000 0.246 138 V C 2.265 178.122 176.094 -0.396 0.000 1.047 138 V CA 1.857 63.747 62.300 -0.684 0.000 1.035 138 V CB -1.148 30.109 31.823 -0.943 0.000 0.658 138 V HN 0.484 nan 8.190 nan 0.000 0.452 139 I N -0.472 119.890 120.570 -0.346 0.000 2.127 139 I HA -0.238 4.008 4.170 0.127 0.000 0.241 139 I C 2.643 178.540 176.117 -0.368 0.000 1.075 139 I CA 2.658 63.742 61.300 -0.361 0.000 1.334 139 I CB -0.672 37.019 38.000 -0.515 0.000 1.040 139 I HN 0.375 nan 8.210 nan 0.000 0.405 140 Y N 1.906 121.849 120.300 -0.595 0.000 2.114 140 Y HA -0.374 4.252 4.550 0.128 0.000 0.282 140 Y C 2.577 178.366 175.900 -0.184 0.000 1.165 140 Y CA 1.763 59.596 58.100 -0.445 0.000 1.148 140 Y CB -0.435 37.766 38.460 -0.432 0.000 0.972 140 Y HN 0.146 nan 8.280 nan 0.000 0.504 141 A N 0.518 123.428 122.820 0.150 0.000 1.873 141 A HA -0.223 4.173 4.320 0.127 0.000 0.218 141 A C 2.318 179.977 177.584 0.126 0.000 1.193 141 A CA 2.210 54.435 52.037 0.312 0.000 0.629 141 A CB -1.290 18.027 19.000 0.528 0.000 0.826 141 A HN 0.574 nan 8.150 nan 0.000 0.447 142 L N -0.639 120.627 121.223 0.072 0.000 2.017 142 L HA -0.180 4.237 4.340 0.127 0.000 0.208 142 L C 2.564 179.402 176.870 -0.052 0.000 1.073 142 L CA 1.376 56.242 54.840 0.042 0.000 0.745 142 L CB -0.878 41.195 42.059 0.023 0.000 0.894 142 L HN 0.258 nan 8.230 nan 0.000 0.432 143 V N -0.345 119.487 119.914 -0.137 0.000 2.295 143 V HA -0.237 3.959 4.120 0.127 0.000 0.246 143 V C 2.500 178.491 176.094 -0.172 0.000 1.049 143 V CA 1.551 63.761 62.300 -0.150 0.000 1.024 143 V CB -0.532 31.197 31.823 -0.158 0.000 0.648 143 V HN 0.360 nan 8.190 nan 0.000 0.447 144 K N -0.001 120.225 120.400 -0.290 0.000 2.362 144 K HA -0.123 4.273 4.320 0.127 0.000 0.200 144 K C 1.859 178.393 176.600 -0.109 0.000 1.046 144 K CA 0.828 56.958 56.287 -0.261 0.000 0.952 144 K CB -0.229 32.007 32.500 -0.441 0.000 0.753 144 K HN 0.456 nan 8.250 nan 0.000 0.466 145 E N -0.271 119.892 120.200 -0.062 0.000 2.479 145 E HA 0.072 4.499 4.350 0.127 0.000 0.193 145 E C 0.403 176.991 176.600 -0.021 0.000 1.049 145 E CA 0.418 56.812 56.400 -0.009 0.000 0.870 145 E CB 0.106 29.826 29.700 0.034 0.000 0.944 145 E HN 0.335 nan 8.360 nan 0.000 0.492 146 G N -0.212 108.561 108.800 -0.044 0.000 2.182 146 G HA2 -0.225 3.812 3.960 0.127 0.000 0.248 146 G HA3 -0.225 3.812 3.960 0.127 0.000 0.248 146 G C 0.224 175.103 174.900 -0.035 0.000 1.042 146 G CA 0.224 45.300 45.100 -0.040 0.000 0.775 146 G HN 0.534 nan 8.290 nan 0.000 0.501 147 A N -0.593 122.205 122.820 -0.037 0.000 2.281 147 A HA 0.815 5.212 4.320 0.127 0.000 0.329 147 A C 0.416 177.954 177.584 -0.075 0.000 1.122 147 A CA -0.591 51.426 52.037 -0.034 0.000 0.850 147 A CB 1.074 20.071 19.000 -0.005 0.000 1.207 147 A HN 0.221 nan 8.150 nan 0.000 0.495 148 K N 1.214 121.553 120.400 -0.101 0.000 2.248 148 K HA 0.492 4.888 4.320 0.127 0.000 0.281 148 K C -1.308 175.115 176.600 -0.295 0.000 1.054 148 K CA -0.087 56.073 56.287 -0.213 0.000 0.903 148 K CB 0.854 33.212 32.500 -0.236 0.000 1.077 148 K HN 0.399 nan 8.250 nan 0.000 0.474 149 V N 5.744 125.463 119.914 -0.324 0.000 2.417 149 V HA 0.433 4.629 4.120 0.127 0.000 0.291 149 V C -0.510 175.373 176.094 -0.352 0.000 1.024 149 V CA -0.834 61.310 62.300 -0.259 0.000 0.861 149 V CB 0.975 32.722 31.823 -0.126 0.000 0.985 149 V HN 0.477 nan 8.190 nan 0.000 0.436 150 F N 4.582 124.544 119.950 0.020 0.000 2.427 150 F HA 0.601 5.204 4.527 0.127 0.000 0.346 150 F C 0.018 175.845 175.800 0.044 0.000 1.120 150 F CA -0.495 57.522 58.000 0.029 0.000 1.033 150 F CB 1.507 40.518 39.000 0.018 0.000 1.126 150 F HN 0.291 nan 8.300 nan 0.000 0.462 151 L N 3.492 124.849 121.223 0.223 0.000 2.331 151 L HA 0.593 5.010 4.340 0.127 0.000 0.275 151 L C -1.448 175.564 176.870 0.237 0.000 1.022 151 L CA -0.577 54.366 54.840 0.171 0.000 0.812 151 L CB 1.794 43.908 42.059 0.092 0.000 1.257 151 L HN 0.826 nan 8.230 nan 0.000 0.435 152 W N 5.134 126.450 121.300 0.027 0.000 3.031 152 W HA 0.557 5.292 4.660 0.125 0.000 0.337 152 W C -1.520 175.008 176.519 0.016 0.000 1.187 152 W CA -0.548 56.804 57.345 0.011 0.000 1.166 152 W CB 1.586 31.034 29.460 -0.019 0.000 1.437 152 W HN 0.478 nan 8.180 nan 0.000 0.551 153 N N 2.139 119.804 118.700 -1.725 0.000 3.186 153 N HA 0.102 4.919 4.740 0.127 0.000 0.230 153 N C 0.241 174.836 175.510 -1.525 0.000 1.062 153 N CA -0.510 51.666 53.050 -1.456 0.000 1.084 153 N CB 1.152 39.293 38.487 -0.577 0.000 1.662 153 N HN 0.584 nan 8.380 nan 0.000 0.627 154 R N 0.779 120.484 120.500 -1.324 0.000 2.154 154 R HA -0.057 4.360 4.340 0.127 0.000 0.248 154 R C -0.170 175.960 176.300 -0.283 0.000 1.155 154 R CA 1.673 57.481 56.100 -0.486 0.000 0.979 154 R CB -0.093 30.119 30.300 -0.147 0.000 0.869 154 R HN 0.541 nan 8.270 nan 0.000 0.452 155 T N 0.823 115.195 114.554 -0.304 0.000 3.262 155 T HA 0.114 4.540 4.350 0.127 0.000 0.374 155 T C 0.410 174.986 174.700 -0.207 0.000 1.504 155 T CA -0.370 61.619 62.100 -0.184 0.000 1.158 155 T CB 1.242 70.029 68.868 -0.135 0.000 1.157 155 T HN 0.205 nan 8.240 nan 0.000 0.644 156 K N 2.501 122.789 120.400 -0.187 0.000 2.242 156 K HA -0.240 4.157 4.320 0.127 0.000 0.206 156 K C 1.596 178.135 176.600 -0.103 0.000 1.045 156 K CA 1.697 57.893 56.287 -0.152 0.000 0.930 156 K CB 0.140 32.595 32.500 -0.074 0.000 0.726 156 K HN 0.616 nan 8.250 nan 0.000 0.462 157 E N 0.574 120.722 120.200 -0.087 0.000 2.038 157 E HA -0.217 4.209 4.350 0.127 0.000 0.195 157 E C 1.985 178.547 176.600 -0.064 0.000 1.000 157 E CA 1.423 57.785 56.400 -0.063 0.000 0.803 157 E CB -0.086 29.581 29.700 -0.055 0.000 0.750 157 E HN 0.355 nan 8.360 nan 0.000 0.448 158 K N 0.583 120.934 120.400 -0.082 0.000 2.103 158 K HA -0.126 4.271 4.320 0.127 0.000 0.207 158 K C 2.266 178.832 176.600 -0.056 0.000 1.048 158 K CA 1.041 57.287 56.287 -0.069 0.000 0.930 158 K CB -0.203 32.248 32.500 -0.083 0.000 0.716 158 K HN 0.076 nan 8.250 nan 0.000 0.444 159 A N 1.578 124.349 122.820 -0.082 0.000 1.933 159 A HA -0.148 4.248 4.320 0.127 0.000 0.218 159 A C 2.092 179.668 177.584 -0.014 0.000 1.175 159 A CA 1.314 53.320 52.037 -0.052 0.000 0.628 159 A CB -0.550 18.400 19.000 -0.084 0.000 0.814 159 A HN 0.200 nan 8.150 nan 0.000 0.444 160 I N -0.642 119.914 120.570 -0.024 0.000 2.439 160 I HA -0.222 4.025 4.170 0.127 0.000 0.251 160 I C 2.255 178.363 176.117 -0.014 0.000 1.139 160 I CA 1.251 62.544 61.300 -0.012 0.000 1.438 160 I CB -0.252 37.737 38.000 -0.018 0.000 1.085 160 I HN 0.274 nan 8.210 nan 0.000 0.427 161 K N 1.082 121.470 120.400 -0.020 0.000 2.057 161 K HA -0.125 4.271 4.320 0.127 0.000 0.207 161 K C 2.081 178.669 176.600 -0.020 0.000 1.049 161 K CA 1.284 57.556 56.287 -0.026 0.000 0.931 161 K CB -0.263 32.220 32.500 -0.027 0.000 0.714 161 K HN 0.258 nan 8.250 nan 0.000 0.440 162 L N 0.763 121.997 121.223 0.019 0.000 2.056 162 L HA -0.140 4.276 4.340 0.127 0.000 0.207 162 L C 2.598 179.514 176.870 0.077 0.000 1.078 162 L CA 0.966 55.859 54.840 0.088 0.000 0.749 162 L CB -0.591 41.568 42.059 0.168 0.000 0.901 162 L HN 0.211 nan 8.230 nan 0.000 0.433 163 A N -0.524 122.327 122.820 0.051 0.000 2.032 163 A HA -0.230 4.166 4.320 0.127 0.000 0.221 163 A C 2.140 179.718 177.584 -0.009 0.000 1.165 163 A CA 1.431 53.491 52.037 0.039 0.000 0.645 163 A CB -0.309 18.706 19.000 0.025 0.000 0.807 163 A HN 0.439 nan 8.150 nan 0.000 0.453 164 Q N -0.336 119.436 119.800 -0.047 0.000 2.432 164 Q HA 0.016 4.433 4.340 0.127 0.000 0.205 164 Q C 1.372 177.278 176.000 -0.157 0.000 0.945 164 Q CA 1.132 56.886 55.803 -0.081 0.000 0.924 164 Q CB -0.074 28.620 28.738 -0.073 0.000 1.016 164 Q HN 0.777 nan 8.270 nan 0.000 0.503 165 K N -0.952 119.292 120.400 -0.260 0.000 2.350 165 K HA 0.197 4.594 4.320 0.127 0.000 0.196 165 K C -0.067 176.109 176.600 -0.707 0.000 1.084 165 K CA 0.310 56.261 56.287 -0.559 0.000 0.967 165 K CB 0.762 32.760 32.500 -0.835 0.000 0.950 165 K HN -0.023 nan 8.250 nan 0.000 0.512 166 F N 1.426 121.360 119.950 -0.027 0.000 2.577 166 F HA 0.313 4.916 4.527 0.127 0.000 0.318 166 F C -2.370 173.402 175.800 -0.046 0.000 1.065 166 F CA -3.006 54.972 58.000 -0.036 0.000 0.929 166 F CB 1.180 40.161 39.000 -0.031 0.000 1.237 166 F HN -0.222 nan 8.300 nan 0.000 0.468 167 P HA 0.214 nan 4.420 nan 0.000 0.256 167 P C -1.315 175.991 177.300 0.010 0.000 1.689 167 P CA 0.186 63.310 63.100 0.040 0.000 1.124 167 P CB 0.185 31.888 31.700 0.006 0.000 1.766 168 L N 0.237 121.470 121.223 0.016 0.000 2.322 168 L HA 0.728 5.145 4.340 0.127 0.000 0.252 168 L C -0.860 175.997 176.870 -0.022 0.000 1.055 168 L CA -1.230 53.590 54.840 -0.032 0.000 0.849 168 L CB 2.283 44.343 42.059 0.001 0.000 1.446 168 L HN 0.100 nan 8.230 nan 0.000 0.416 169 E N 0.732 120.911 120.200 -0.036 0.000 2.165 169 E HA 0.516 4.943 4.350 0.127 0.000 0.266 169 E C -1.294 175.401 176.600 0.158 0.000 0.889 169 E CA -0.689 55.749 56.400 0.064 0.000 0.756 169 E CB 2.408 32.164 29.700 0.094 0.000 1.131 169 E HN 0.528 nan 8.360 nan 0.000 0.411 170 V N 3.960 123.948 119.914 0.123 0.000 2.811 170 V HA 0.195 4.391 4.120 0.127 0.000 0.302 170 V C 0.121 176.309 176.094 0.157 0.000 1.063 170 V CA -0.215 62.159 62.300 0.124 0.000 1.088 170 V CB 1.378 33.243 31.823 0.069 0.000 0.982 170 V HN 0.466 nan 8.190 nan 0.000 0.485 171 V N 3.705 123.727 119.914 0.180 0.000 2.876 171 V HA 0.311 4.507 4.120 0.127 0.000 0.312 171 V C 0.624 176.856 176.094 0.230 0.000 1.085 171 V CA -0.644 61.760 62.300 0.175 0.000 0.945 171 V CB 1.941 33.852 31.823 0.148 0.000 1.017 171 V HN 0.885 nan 8.190 nan 0.000 0.428 172 N N 1.109 119.908 118.700 0.165 0.000 2.080 172 N HA -0.051 4.765 4.740 0.127 0.000 0.189 172 N C 0.391 176.076 175.510 0.291 0.000 1.036 172 N CA 1.268 54.429 53.050 0.185 0.000 0.846 172 N CB 0.120 38.666 38.487 0.099 0.000 1.015 172 N HN 0.774 nan 8.380 nan 0.000 0.423 173 S N -1.168 114.603 115.700 0.119 0.000 2.546 173 S HA 0.391 4.938 4.470 0.127 0.000 0.274 173 S C -2.523 171.896 174.600 -0.302 0.000 1.121 173 S CA -1.454 56.688 58.200 -0.096 0.000 0.887 173 S CB 2.465 65.621 63.200 -0.074 0.000 1.094 173 S HN -0.239 nan 8.310 nan 0.000 0.474 174 P HA -0.164 nan 4.420 nan 0.000 0.216 174 P C 1.387 178.394 177.300 -0.489 0.000 1.153 174 P CA 1.446 64.138 63.100 -0.679 0.000 0.858 174 P CB 0.014 31.038 31.700 -1.127 0.000 0.789 175 E N 0.382 120.380 120.200 -0.336 0.000 2.333 175 E HA -0.239 4.188 4.350 0.127 0.000 0.198 175 E C 1.803 178.319 176.600 -0.140 0.000 1.007 175 E CA 1.014 57.319 56.400 -0.159 0.000 0.845 175 E CB -1.058 28.620 29.700 -0.036 0.000 0.766 175 E HN 0.487 nan 8.360 nan 0.000 0.507 176 E N 1.101 121.205 120.200 -0.161 0.000 2.338 176 E HA -0.096 4.330 4.350 0.127 0.000 0.197 176 E C 1.297 177.787 176.600 -0.182 0.000 1.007 176 E CA 0.805 57.126 56.400 -0.131 0.000 0.849 176 E CB 0.358 30.000 29.700 -0.098 0.000 0.774 176 E HN 0.132 nan 8.360 nan 0.000 0.506 177 V N 0.626 120.387 119.914 -0.255 0.000 3.276 177 V HA 0.080 4.276 4.120 0.127 0.000 0.319 177 V C 1.248 177.184 176.094 -0.262 0.000 1.476 177 V CA -0.280 61.805 62.300 -0.358 0.000 1.097 177 V CB 0.242 31.656 31.823 -0.682 0.000 0.988 177 V HN 0.255 nan 8.190 nan 0.000 0.473 178 I N 1.267 121.729 120.570 -0.181 0.000 2.185 178 I HA -0.220 4.027 4.170 0.127 0.000 0.246 178 I C 2.018 178.182 176.117 0.079 0.000 1.088 178 I CA 2.193 63.446 61.300 -0.080 0.000 1.347 178 I CB -0.668 37.315 38.000 -0.028 0.000 1.041 178 I HN 0.443 nan 8.210 nan 0.000 0.415 179 D N 0.860 121.277 120.400 0.029 0.000 2.123 179 D HA -0.152 4.565 4.640 0.127 0.000 0.200 179 D C 1.641 177.957 176.300 0.028 0.000 0.976 179 D CA 0.974 54.998 54.000 0.039 0.000 0.831 179 D CB -0.294 40.506 40.800 0.001 0.000 0.974 179 D HN 0.497 nan 8.370 nan 0.000 0.469 180 K N 0.520 120.913 120.400 -0.012 0.000 2.665 180 K HA 0.284 4.680 4.320 0.127 0.000 0.214 180 K C -0.118 176.525 176.600 0.071 0.000 1.032 180 K CA -0.095 56.197 56.287 0.008 0.000 1.198 180 K CB 0.565 33.047 32.500 -0.031 0.000 0.941 180 K HN -0.070 nan 8.250 nan 0.000 0.491 181 V N 1.121 121.102 119.914 0.112 0.000 2.962 181 V HA 0.082 4.279 4.120 0.127 0.000 0.313 181 V C -0.403 175.827 176.094 0.227 0.000 1.099 181 V CA -0.596 61.812 62.300 0.181 0.000 0.971 181 V CB 2.393 34.298 31.823 0.136 0.000 1.028 181 V HN 0.208 nan 8.190 nan 0.000 0.430 182 Q N 1.985 121.905 119.800 0.200 0.000 2.378 182 Q HA 0.400 4.816 4.340 0.127 0.000 0.229 182 Q C -0.511 175.623 176.000 0.223 0.000 0.882 182 Q CA 0.512 56.428 55.803 0.189 0.000 0.936 182 Q CB 1.106 29.907 28.738 0.105 0.000 1.092 182 Q HN 0.517 nan 8.270 nan 0.000 0.535 183 V N 0.750 120.768 119.914 0.174 0.000 2.760 183 V HA 0.482 4.679 4.120 0.127 0.000 0.309 183 V C -1.157 174.981 176.094 0.074 0.000 1.077 183 V CA -0.868 61.506 62.300 0.123 0.000 0.910 183 V CB 2.154 34.047 31.823 0.116 0.000 1.008 183 V HN -0.005 nan 8.190 nan 0.000 0.424 184 I N 4.046 124.634 120.570 0.029 0.000 2.436 184 I HA 0.610 4.856 4.170 0.127 0.000 0.289 184 I C -0.554 175.601 176.117 0.062 0.000 1.010 184 I CA -0.455 60.845 61.300 -0.001 0.000 1.098 184 I CB 2.123 40.070 38.000 -0.088 0.000 1.266 184 I HN 0.315 nan 8.210 nan 0.000 0.434 185 V N 4.862 124.830 119.914 0.091 0.000 2.444 185 V HA 0.433 4.630 4.120 0.127 0.000 0.294 185 V C -0.345 175.819 176.094 0.117 0.000 1.022 185 V CA -0.802 61.577 62.300 0.133 0.000 0.850 185 V CB 1.774 33.709 31.823 0.185 0.000 0.992 185 V HN 0.720 nan 8.190 nan 0.000 0.426 186 N N 2.718 121.491 118.700 0.122 0.000 2.419 186 N HA 0.309 5.125 4.740 0.127 0.000 0.264 186 N C 0.791 176.369 175.510 0.113 0.000 1.031 186 N CA 0.200 53.328 53.050 0.130 0.000 0.951 186 N CB 1.527 40.088 38.487 0.124 0.000 1.101 186 N HN 0.805 nan 8.380 nan 0.000 0.488 187 T N -1.066 113.549 114.554 0.102 0.000 3.085 187 T HA 0.126 4.552 4.350 0.127 0.000 0.264 187 T C 0.735 175.483 174.700 0.081 0.000 1.019 187 T CA -0.159 61.985 62.100 0.073 0.000 0.910 187 T CB -0.598 68.284 68.868 0.023 0.000 1.059 187 T HN 0.487 nan 8.240 nan 0.000 0.542 188 T N -0.075 114.542 114.554 0.104 0.000 2.881 188 T HA 0.455 4.882 4.350 0.127 0.000 0.278 188 T C 1.385 176.136 174.700 0.083 0.000 0.982 188 T CA 0.038 62.196 62.100 0.097 0.000 0.989 188 T CB 1.540 70.488 68.868 0.134 0.000 1.058 188 T HN 0.162 nan 8.240 nan 0.000 0.529 189 S N -0.360 115.380 115.700 0.068 0.000 2.558 189 S HA 0.161 4.707 4.470 0.127 0.000 0.217 189 S C 0.630 175.255 174.600 0.042 0.000 0.975 189 S CA -0.509 57.720 58.200 0.049 0.000 0.912 189 S CB -0.518 62.708 63.200 0.043 0.000 0.776 189 S HN 0.621 nan 8.310 nan 0.000 0.526 190 V N 2.358 122.314 119.914 0.069 0.000 2.529 190 V HA 0.530 4.726 4.120 0.127 0.000 0.292 190 V C 1.494 177.627 176.094 0.066 0.000 1.028 190 V CA 0.860 63.203 62.300 0.072 0.000 1.074 190 V CB -0.031 31.859 31.823 0.111 0.000 0.958 190 V HN 0.688 nan 8.190 nan 0.000 0.481 191 G N 3.326 112.149 108.800 0.038 0.000 2.255 191 G HA2 -0.194 3.842 3.960 0.127 0.000 0.196 191 G HA3 -0.194 3.842 3.960 0.127 0.000 0.196 191 G C 0.605 175.488 174.900 -0.028 0.000 0.998 191 G CA 0.144 45.259 45.100 0.025 0.000 0.656 191 G HN 0.564 nan 8.290 nan 0.000 0.490 192 L N 0.032 121.224 121.223 -0.052 0.000 2.141 192 L HA 0.175 4.592 4.340 0.127 0.000 0.209 192 L C 1.264 178.072 176.870 -0.103 0.000 1.094 192 L CA 1.218 55.988 54.840 -0.117 0.000 0.763 192 L CB -0.107 41.876 42.059 -0.127 0.000 0.908 192 L HN 0.139 nan 8.230 nan 0.000 0.437 193 K N -0.096 120.271 120.400 -0.055 0.000 2.185 193 K HA 0.106 4.503 4.320 0.127 0.000 0.269 193 K C 0.216 176.805 176.600 -0.017 0.000 0.987 193 K CA -0.490 55.776 56.287 -0.035 0.000 0.865 193 K CB 1.337 33.827 32.500 -0.017 0.000 1.090 193 K HN -0.116 nan 8.250 nan 0.000 0.450 194 D N 2.434 122.827 120.400 -0.013 0.000 2.384 194 D HA -0.172 4.545 4.640 0.127 0.000 0.222 194 D C 1.295 177.595 176.300 -0.000 0.000 0.976 194 D CA 1.037 55.035 54.000 -0.004 0.000 0.915 194 D CB 0.447 41.247 40.800 -0.000 0.000 0.896 194 D HN 0.676 nan 8.370 nan 0.000 0.523 195 E N 0.843 121.043 120.200 0.000 0.000 2.190 195 E HA -0.082 4.344 4.350 0.127 0.000 0.191 195 E C 0.168 176.767 176.600 -0.001 0.000 0.978 195 E CA 0.098 56.499 56.400 0.001 0.000 0.839 195 E CB -0.102 29.602 29.700 0.005 0.000 0.787 195 E HN -0.021 nan 8.360 nan 0.000 0.473 196 D N 3.718 124.119 120.400 0.002 0.000 2.571 196 D HA 0.031 4.748 4.640 0.127 0.000 0.231 196 D C -1.726 174.571 176.300 -0.004 0.000 1.133 196 D CA -0.681 53.323 54.000 0.006 0.000 0.862 196 D CB 0.706 41.516 40.800 0.016 0.000 1.179 196 D HN 0.094 nan 8.370 nan 0.000 0.474 197 P HA 0.012 nan 4.420 nan 0.000 0.327 197 P C -0.425 176.816 177.300 -0.098 0.000 1.414 197 P CA 0.134 63.203 63.100 -0.052 0.000 0.823 197 P CB 0.457 32.135 31.700 -0.037 0.000 1.899 198 E N -0.981 119.099 120.200 -0.201 0.000 2.244 198 E HA 0.217 4.644 4.350 0.127 0.000 0.260 198 E C 1.065 177.471 176.600 -0.324 0.000 0.884 198 E CA -0.280 55.838 56.400 -0.471 0.000 0.777 198 E CB 0.891 30.071 29.700 -0.867 0.000 1.197 198 E HN 0.190 nan 8.360 nan 0.000 0.416 199 I N 3.323 123.855 120.570 -0.063 0.000 2.113 199 I HA -0.299 3.948 4.170 0.127 0.000 0.242 199 I C 0.974 177.105 176.117 0.022 0.000 1.057 199 I CA 1.857 63.231 61.300 0.123 0.000 1.314 199 I CB -0.411 37.810 38.000 0.367 0.000 1.022 199 I HN 0.388 nan 8.210 nan 0.000 0.408 200 F N -1.185 118.624 119.950 -0.236 0.000 2.894 200 F HA 0.470 5.073 4.527 0.127 0.000 0.332 200 F C -0.289 175.311 175.800 -0.333 0.000 1.192 200 F CA -1.836 55.995 58.000 -0.281 0.000 0.980 200 F CB 0.096 38.931 39.000 -0.275 0.000 1.448 200 F HN -0.270 nan 8.300 nan 0.000 0.514 201 N N 0.764 119.350 118.700 -0.191 0.000 2.402 201 N HA 0.063 4.880 4.740 0.127 0.000 0.259 201 N C -0.046 175.242 175.510 -0.370 0.000 1.167 201 N CA -0.160 52.712 53.050 -0.296 0.000 0.949 201 N CB -0.286 38.161 38.487 -0.066 0.000 1.212 201 N HN 0.577 nan 8.380 nan 0.000 0.493 202 Y N 1.180 121.121 120.300 -0.599 0.000 2.680 202 Y HA -0.041 4.584 4.550 0.125 0.000 0.303 202 Y C 1.493 177.276 175.900 -0.195 0.000 1.166 202 Y CA 0.045 57.830 58.100 -0.526 0.000 1.344 202 Y CB -0.249 37.958 38.460 -0.421 0.000 1.002 202 Y HN 0.591 nan 8.280 nan 0.000 0.537 203 D N -0.113 120.293 120.400 0.011 0.000 2.269 203 D HA -0.037 4.679 4.640 0.127 0.000 0.208 203 D C 0.917 177.264 176.300 0.078 0.000 0.963 203 D CA 0.631 54.652 54.000 0.035 0.000 0.864 203 D CB 0.170 40.974 40.800 0.007 0.000 0.936 203 D HN 0.316 nan 8.370 nan 0.000 0.505 204 L N 1.498 122.796 121.223 0.125 0.000 2.955 204 L HA 0.272 4.688 4.340 0.127 0.000 0.238 204 L C 0.069 177.085 176.870 0.244 0.000 1.359 204 L CA -0.025 54.919 54.840 0.174 0.000 1.214 204 L CB -0.221 41.955 42.059 0.195 0.000 1.600 204 L HN -0.210 nan 8.230 nan 0.000 0.442 205 I N 0.740 121.437 120.570 0.212 0.000 2.410 205 I HA 0.229 4.476 4.170 0.127 0.000 0.286 205 I C 0.079 176.370 176.117 0.291 0.000 1.009 205 I CA -0.381 61.097 61.300 0.296 0.000 1.111 205 I CB 1.536 39.621 38.000 0.141 0.000 1.262 205 I HN 0.211 nan 8.210 nan 0.000 0.443 206 K N 5.221 125.856 120.400 0.392 0.000 2.126 206 K HA 0.223 4.619 4.320 0.127 0.000 0.257 206 K C 0.940 177.558 176.600 0.031 0.000 1.007 206 K CA -0.710 55.598 56.287 0.036 0.000 0.928 206 K CB 1.398 33.747 32.500 -0.252 0.000 1.013 206 K HN 0.442 nan 8.250 nan 0.000 0.473 207 K N 1.404 121.802 120.400 -0.003 0.000 2.103 207 K HA -0.208 4.188 4.320 0.127 0.000 0.207 207 K C 0.468 177.065 176.600 -0.005 0.000 1.048 207 K CA 1.764 58.054 56.287 0.004 0.000 0.930 207 K CB 0.140 32.636 32.500 -0.006 0.000 0.716 207 K HN 0.495 nan 8.250 nan 0.000 0.444 208 D N -0.192 120.174 120.400 -0.055 0.000 2.349 208 D HA -0.021 4.695 4.640 0.127 0.000 0.224 208 D C -0.021 176.259 176.300 -0.032 0.000 1.029 208 D CA 0.372 54.340 54.000 -0.054 0.000 0.879 208 D CB -0.075 40.677 40.800 -0.079 0.000 0.906 208 D HN 0.370 nan 8.370 nan 0.000 0.528 209 H N -0.501 118.580 119.070 0.018 0.000 2.745 209 H HA 0.212 4.845 4.556 0.128 0.000 0.373 209 H C -0.141 175.199 175.328 0.020 0.000 1.226 209 H CA -0.119 55.944 56.048 0.024 0.000 1.435 209 H CB 1.146 30.928 29.762 0.032 0.000 1.461 209 H HN -0.279 nan 8.280 nan 0.000 0.616 210 V N 3.380 123.409 119.914 0.190 0.000 2.443 210 V HA 0.175 4.371 4.120 0.127 0.000 0.293 210 V C -0.748 175.392 176.094 0.076 0.000 1.021 210 V CA -0.644 61.714 62.300 0.097 0.000 0.848 210 V CB 1.493 33.358 31.823 0.071 0.000 0.998 210 V HN 0.398 nan 8.190 nan 0.000 0.424 211 V N 5.834 125.776 119.914 0.047 0.000 2.370 211 V HA 0.626 4.823 4.120 0.127 0.000 0.283 211 V C -0.161 175.949 176.094 0.027 0.000 1.023 211 V CA -0.593 61.718 62.300 0.019 0.000 0.857 211 V CB 1.799 33.608 31.823 -0.023 0.000 0.985 211 V HN 0.633 nan 8.190 nan 0.000 0.443 212 V N 3.926 123.874 119.914 0.056 0.000 2.735 212 V HA 0.730 4.926 4.120 0.127 0.000 0.310 212 V C -1.482 174.674 176.094 0.103 0.000 1.061 212 V CA -0.272 62.076 62.300 0.080 0.000 0.913 212 V CB 2.160 34.049 31.823 0.110 0.000 1.005 212 V HN 0.929 nan 8.190 nan 0.000 0.428 213 D N 3.532 123.991 120.400 0.097 0.000 2.780 213 D HA 0.350 5.067 4.640 0.127 0.000 0.242 213 D C 0.656 177.033 176.300 0.128 0.000 1.135 213 D CA -0.272 53.786 54.000 0.098 0.000 0.859 213 D CB 2.140 42.968 40.800 0.048 0.000 1.530 213 D HN 0.651 nan 8.370 nan 0.000 0.493 214 I N 1.377 122.033 120.570 0.144 0.000 3.111 214 I HA 0.185 4.432 4.170 0.127 0.000 0.272 214 I C 0.708 176.903 176.117 0.131 0.000 1.268 214 I CA 0.446 61.845 61.300 0.164 0.000 1.467 214 I CB -0.271 37.829 38.000 0.167 0.000 1.087 214 I HN 0.256 nan 8.210 nan 0.000 0.467 215 I N 1.997 122.613 120.570 0.077 0.000 2.533 215 I HA -0.052 4.195 4.170 0.127 0.000 0.284 215 I C 1.356 177.482 176.117 0.014 0.000 1.109 215 I CA -0.329 60.976 61.300 0.008 0.000 1.412 215 I CB 0.595 38.555 38.000 -0.067 0.000 1.396 215 I HN 0.314 nan 8.210 nan 0.000 0.543 216 Y N 6.364 126.694 120.300 0.050 0.000 2.483 216 Y HA -0.071 4.552 4.550 0.122 0.000 0.291 216 Y C 0.745 176.656 175.900 0.019 0.000 1.143 216 Y CA -0.049 58.070 58.100 0.032 0.000 1.289 216 Y CB -0.715 37.763 38.460 0.030 0.000 0.983 216 Y HN 0.464 nan 8.280 nan 0.000 0.556 217 K N 0.823 121.075 120.400 -0.248 0.000 2.132 217 K HA 0.243 4.639 4.320 0.127 0.000 0.241 217 K C -0.518 176.052 176.600 -0.051 0.000 1.000 217 K CA -0.724 55.499 56.287 -0.107 0.000 0.911 217 K CB 0.949 33.281 32.500 -0.279 0.000 1.093 217 K HN 0.127 nan 8.250 nan 0.000 0.460 218 E N 2.406 122.597 120.200 -0.016 0.000 1.814 218 E HA 0.001 4.427 4.350 0.127 0.000 0.264 218 E C -0.453 176.129 176.600 -0.029 0.000 1.179 218 E CA -0.365 56.027 56.400 -0.013 0.000 0.972 218 E CB 0.129 29.829 29.700 0.001 0.000 1.077 218 E HN 0.634 nan 8.360 nan 0.000 0.417 219 T N 0.634 115.166 114.554 -0.038 0.000 2.680 219 T HA -0.029 4.398 4.350 0.127 0.000 0.314 219 T C 1.202 175.891 174.700 -0.018 0.000 1.045 219 T CA -0.321 61.761 62.100 -0.030 0.000 1.025 219 T CB 1.142 69.996 68.868 -0.024 0.000 1.000 219 T HN 0.441 nan 8.240 nan 0.000 0.535 220 K N -0.404 120.009 120.400 0.022 0.000 2.097 220 K HA -0.091 4.306 4.320 0.127 0.000 0.206 220 K C 2.158 178.752 176.600 -0.010 0.000 1.049 220 K CA 1.132 57.455 56.287 0.060 0.000 0.933 220 K CB -0.409 32.177 32.500 0.144 0.000 0.717 220 K HN 0.572 nan 8.250 nan 0.000 0.442 221 L N 1.307 122.440 121.223 -0.149 0.000 2.042 221 L HA -0.164 4.252 4.340 0.127 0.000 0.210 221 L C 1.794 178.452 176.870 -0.354 0.000 1.076 221 L CA 1.622 56.073 54.840 -0.648 0.000 0.749 221 L CB -0.220 41.516 42.059 -0.539 0.000 0.893 221 L HN 0.191 nan 8.230 nan 0.000 0.432 222 L N -1.013 120.110 121.223 -0.166 0.000 2.131 222 L HA -0.114 4.302 4.340 0.127 0.000 0.206 222 L C 2.576 179.403 176.870 -0.073 0.000 1.087 222 L CA 1.011 55.792 54.840 -0.098 0.000 0.767 222 L CB -0.647 41.383 42.059 -0.049 0.000 0.917 222 L HN 0.233 nan 8.230 nan 0.000 0.441 223 K N 0.439 120.805 120.400 -0.057 0.000 2.026 223 K HA -0.185 4.211 4.320 0.127 0.000 0.208 223 K C 2.141 178.724 176.600 -0.029 0.000 1.048 223 K CA 1.276 57.546 56.287 -0.028 0.000 0.929 223 K CB -0.063 32.432 32.500 -0.009 0.000 0.713 223 K HN -0.012 nan 8.250 nan 0.000 0.439 224 K N 0.646 121.020 120.400 -0.044 0.000 2.217 224 K HA -0.004 4.393 4.320 0.127 0.000 0.202 224 K C 1.759 178.332 176.600 -0.046 0.000 1.051 224 K CA 1.001 57.272 56.287 -0.026 0.000 0.952 224 K CB -0.159 32.356 32.500 0.026 0.000 0.736 224 K HN 0.179 nan 8.250 nan 0.000 0.453 225 A N 0.572 123.340 122.820 -0.087 0.000 1.929 225 A HA -0.128 4.268 4.320 0.127 0.000 0.216 225 A C 1.838 179.413 177.584 -0.015 0.000 1.176 225 A CA 1.339 53.345 52.037 -0.051 0.000 0.628 225 A CB -0.229 18.730 19.000 -0.070 0.000 0.816 225 A HN 0.188 nan 8.150 nan 0.000 0.444 226 K N -0.229 120.160 120.400 -0.019 0.000 2.057 226 K HA -0.141 4.255 4.320 0.127 0.000 0.207 226 K C 1.929 178.528 176.600 -0.001 0.000 1.049 226 K CA 1.509 57.792 56.287 -0.007 0.000 0.931 226 K CB -0.152 32.343 32.500 -0.008 0.000 0.714 226 K HN 0.592 nan 8.250 nan 0.000 0.440 227 E N 0.539 120.738 120.200 -0.001 0.000 2.118 227 E HA -0.176 4.251 4.350 0.127 0.000 0.195 227 E C 1.474 178.080 176.600 0.009 0.000 0.992 227 E CA 1.016 57.418 56.400 0.004 0.000 0.804 227 E CB 0.172 29.876 29.700 0.005 0.000 0.741 227 E HN 0.092 nan 8.360 nan 0.000 0.458 228 K N -0.635 119.774 120.400 0.014 0.000 2.525 228 K HA 0.014 4.411 4.320 0.127 0.000 0.192 228 K C 1.110 177.722 176.600 0.020 0.000 1.029 228 K CA 0.774 57.075 56.287 0.023 0.000 1.029 228 K CB 0.581 33.106 32.500 0.041 0.000 0.814 228 K HN 0.306 nan 8.250 nan 0.000 0.503 229 G N 1.014 109.823 108.800 0.014 0.000 2.148 229 G HA2 -0.298 3.738 3.960 0.127 0.000 0.254 229 G HA3 -0.298 3.738 3.960 0.127 0.000 0.254 229 G C 0.295 175.204 174.900 0.015 0.000 0.981 229 G CA 0.358 45.464 45.100 0.011 0.000 0.670 229 G HN 0.539 nan 8.290 nan 0.000 0.528 230 A N -0.529 122.306 122.820 0.025 0.000 2.304 230 A HA 0.762 5.158 4.320 0.127 0.000 0.271 230 A C 0.503 178.103 177.584 0.026 0.000 1.091 230 A CA 0.052 52.112 52.037 0.038 0.000 0.812 230 A CB 0.561 19.604 19.000 0.072 0.000 1.056 230 A HN 0.382 nan 8.150 nan 0.000 0.489 231 K N -0.144 120.274 120.400 0.029 0.000 2.218 231 K HA 0.493 4.889 4.320 0.127 0.000 0.276 231 K C -0.755 175.856 176.600 0.018 0.000 1.022 231 K CA -0.107 56.191 56.287 0.018 0.000 0.946 231 K CB 0.739 33.247 32.500 0.014 0.000 1.000 231 K HN 0.518 nan 8.250 nan 0.000 0.468 232 L N 0.709 121.937 121.223 0.009 0.000 2.359 232 L HA 0.754 5.170 4.340 0.127 0.000 0.256 232 L C -1.510 175.364 176.870 0.007 0.000 1.026 232 L CA -1.310 53.533 54.840 0.006 0.000 0.828 232 L CB 0.621 42.677 42.059 -0.005 0.000 1.406 232 L HN 0.400 nan 8.230 nan 0.000 0.413 233 L N 1.554 122.785 121.223 0.013 0.000 2.505 233 L HA 0.728 5.145 4.340 0.127 0.000 0.266 233 L C -1.049 175.842 176.870 0.036 0.000 0.954 233 L CA -0.106 54.745 54.840 0.019 0.000 0.852 233 L CB 1.525 43.589 42.059 0.009 0.000 1.282 233 L HN 0.962 nan 8.230 nan 0.000 0.403 234 D N 2.559 122.984 120.400 0.042 0.000 2.478 234 D HA 0.430 5.146 4.640 0.127 0.000 0.269 234 D C 1.025 177.378 176.300 0.087 0.000 1.232 234 D CA 0.083 54.118 54.000 0.058 0.000 1.059 234 D CB 0.621 41.456 40.800 0.059 0.000 1.104 234 D HN 0.606 nan 8.370 nan 0.000 0.566 235 G N -1.218 107.650 108.800 0.113 0.000 2.920 235 G HA2 -0.035 4.002 3.960 0.127 0.000 0.208 235 G HA3 -0.035 4.002 3.960 0.127 0.000 0.208 235 G C 1.119 176.101 174.900 0.136 0.000 1.159 235 G CA 0.020 45.207 45.100 0.145 0.000 0.784 235 G HN 0.337 nan 8.290 nan 0.000 0.535 236 L N 1.422 122.709 121.223 0.108 0.000 1.994 236 L HA 0.082 4.499 4.340 0.127 0.000 0.208 236 L C -0.021 176.812 176.870 -0.062 0.000 1.071 236 L CA 1.909 56.758 54.840 0.017 0.000 0.745 236 L CB -0.810 41.242 42.059 -0.012 0.000 0.892 236 L HN 0.022 nan 8.230 nan 0.000 0.431 237 P HA -0.191 nan 4.420 nan 0.000 0.216 237 P C 1.979 179.335 177.300 0.095 0.000 1.150 237 P CA 1.650 64.769 63.100 0.032 0.000 0.837 237 P CB -0.129 31.642 31.700 0.119 0.000 0.786 238 M N -1.118 118.577 119.600 0.158 0.000 2.077 238 M HA -0.151 4.406 4.480 0.127 0.000 0.261 238 M C 1.949 178.341 176.300 0.154 0.000 1.070 238 M CA 1.727 57.165 55.300 0.229 0.000 1.125 238 M CB -0.792 31.948 32.600 0.233 0.000 1.339 238 M HN -0.133 nan 8.290 nan 0.000 0.409 239 L N 0.978 122.241 121.223 0.067 0.000 2.013 239 L HA -0.238 4.178 4.340 0.127 0.000 0.212 239 L C 2.030 178.776 176.870 -0.208 0.000 1.073 239 L CA 1.980 56.828 54.840 0.013 0.000 0.753 239 L CB -0.737 41.321 42.059 -0.001 0.000 0.890 239 L HN 0.401 nan 8.230 nan 0.000 0.432 240 L N -2.199 118.727 121.223 -0.495 0.000 2.027 240 L HA -0.228 4.188 4.340 0.127 0.000 0.206 240 L C 2.491 179.098 176.870 -0.439 0.000 1.074 240 L CA 1.916 56.210 54.840 -0.910 0.000 0.745 240 L CB -0.862 40.469 42.059 -1.214 0.000 0.898 240 L HN 0.397 nan 8.230 nan 0.000 0.433 241 W N 0.876 122.103 121.300 -0.121 0.000 2.333 241 W HA -0.308 4.428 4.660 0.128 0.000 0.316 241 W C 2.932 179.433 176.519 -0.030 0.000 1.215 241 W CA 0.925 58.257 57.345 -0.022 0.000 1.278 241 W CB -0.261 29.207 29.460 0.014 0.000 1.154 241 W HN 0.312 nan 8.180 nan 0.000 0.486 242 Q N 0.286 120.235 119.800 0.248 0.000 2.124 242 Q HA -0.053 4.363 4.340 0.127 0.000 0.202 242 Q C 2.091 178.187 176.000 0.159 0.000 0.977 242 Q CA 2.157 58.056 55.803 0.160 0.000 0.850 242 Q CB -1.538 27.296 28.738 0.160 0.000 0.901 242 Q HN 0.184 nan 8.270 nan 0.000 0.429 243 G N 1.261 110.197 108.800 0.227 0.000 2.414 243 G HA2 -0.171 3.866 3.960 0.127 0.000 0.215 243 G HA3 -0.171 3.866 3.960 0.127 0.000 0.215 243 G C 1.524 176.594 174.900 0.284 0.000 1.188 243 G CA 0.917 46.242 45.100 0.375 0.000 0.783 243 G HN 0.377 nan 8.290 nan 0.000 0.537 244 I N 0.560 121.249 120.570 0.199 0.000 2.315 244 I HA -0.159 4.088 4.170 0.127 0.000 0.251 244 I C 2.772 178.996 176.117 0.179 0.000 1.125 244 I CA 0.993 62.382 61.300 0.149 0.000 1.392 244 I CB -0.064 38.011 38.000 0.126 0.000 1.065 244 I HN 0.145 nan 8.210 nan 0.000 0.424 245 E N 0.742 121.022 120.200 0.133 0.000 2.072 245 E HA -0.154 4.273 4.350 0.127 0.000 0.191 245 E C 2.352 178.901 176.600 -0.084 0.000 0.985 245 E CA 1.367 57.786 56.400 0.032 0.000 0.801 245 E CB -0.236 29.457 29.700 -0.011 0.000 0.750 245 E HN 0.476 nan 8.360 nan 0.000 0.452 246 A N 0.699 123.425 122.820 -0.158 0.000 1.940 246 A HA -0.190 4.207 4.320 0.127 0.000 0.219 246 A C 2.087 179.336 177.584 -0.558 0.000 1.176 246 A CA 1.245 52.931 52.037 -0.585 0.000 0.631 246 A CB -0.842 17.739 19.000 -0.698 0.000 0.814 246 A HN 0.284 nan 8.150 nan 0.000 0.446 247 F N 0.662 120.507 119.950 -0.176 0.000 2.171 247 F HA -0.141 4.462 4.527 0.126 0.000 0.300 247 F C 2.120 177.948 175.800 0.047 0.000 1.090 247 F CA 2.053 60.106 58.000 0.089 0.000 1.293 247 F CB -0.084 38.983 39.000 0.112 0.000 1.013 247 F HN 0.141 nan 8.300 nan 0.000 0.486 248 K N 0.095 120.625 120.400 0.216 0.000 2.097 248 K HA -0.111 4.285 4.320 0.127 0.000 0.205 248 K C 2.113 178.697 176.600 -0.027 0.000 1.050 248 K CA 1.646 58.008 56.287 0.125 0.000 0.938 248 K CB -0.211 32.342 32.500 0.088 0.000 0.718 248 K HN 0.333 nan 8.250 nan 0.000 0.442 249 I N -0.181 120.282 120.570 -0.178 0.000 2.163 249 I HA -0.268 3.978 4.170 0.127 0.000 0.240 249 I C 2.117 178.152 176.117 -0.136 0.000 1.081 249 I CA 1.122 62.243 61.300 -0.298 0.000 1.353 249 I CB -0.285 37.325 38.000 -0.650 0.000 1.054 249 I HN 0.306 nan 8.210 nan 0.000 0.407 250 W N 1.279 122.513 121.300 -0.109 0.000 2.358 250 W HA -0.122 4.613 4.660 0.125 0.000 0.303 250 W C 1.830 178.285 176.519 -0.106 0.000 1.208 250 W CA 0.917 58.226 57.345 -0.060 0.000 1.274 250 W CB -1.049 28.402 29.460 -0.015 0.000 1.138 250 W HN 0.286 nan 8.180 nan 0.000 0.515 251 N N -1.178 117.526 118.700 0.006 0.000 2.177 251 N HA 0.127 4.943 4.740 0.127 0.000 0.218 251 N C 1.291 176.800 175.510 -0.002 0.000 1.182 251 N CA 0.769 53.768 53.050 -0.085 0.000 0.882 251 N CB 0.365 38.614 38.487 -0.396 0.000 1.052 251 N HN 0.059 nan 8.380 nan 0.000 0.519 252 G N 1.484 110.299 108.800 0.025 0.000 2.416 252 G HA2 -0.299 3.738 3.960 0.127 0.000 0.301 252 G HA3 -0.299 3.738 3.960 0.127 0.000 0.301 252 G C 0.072 175.024 174.900 0.085 0.000 0.985 252 G CA 0.788 45.916 45.100 0.046 0.000 0.934 252 G HN 0.505 nan 8.290 nan 0.000 0.513 253 C N -0.302 119.087 119.300 0.147 0.000 2.634 253 C HA 0.714 5.251 4.460 0.127 0.000 0.313 253 C C 0.006 175.169 174.990 0.289 0.000 1.198 253 C CA -0.998 58.157 59.018 0.227 0.000 1.605 253 C CB 1.564 29.488 27.740 0.307 0.000 2.196 253 C HN 0.496 nan 8.230 nan 0.000 0.486 254 E N 3.126 123.450 120.200 0.206 0.000 2.113 254 E HA 0.492 4.919 4.350 0.127 0.000 0.273 254 E C -1.045 175.628 176.600 0.122 0.000 0.924 254 E CA -0.318 56.177 56.400 0.158 0.000 0.764 254 E CB 1.780 31.547 29.700 0.111 0.000 1.104 254 E HN 0.506 nan 8.360 nan 0.000 0.406 255 V N 5.102 125.029 119.914 0.022 0.000 2.513 255 V HA 0.308 4.505 4.120 0.127 0.000 0.299 255 V C -1.931 174.078 176.094 -0.141 0.000 1.035 255 V CA -1.963 60.270 62.300 -0.112 0.000 0.889 255 V CB 1.552 33.124 31.823 -0.417 0.000 0.988 255 V HN 0.627 nan 8.190 nan 0.000 0.440 256 P HA -0.009 nan 4.420 nan 0.000 0.268 256 P C 0.214 177.387 177.300 -0.212 0.000 1.204 256 P CA 0.063 63.064 63.100 -0.165 0.000 0.768 256 P CB 0.685 32.256 31.700 -0.214 0.000 0.842 257 Y N 3.656 123.796 120.300 -0.267 0.000 2.193 257 Y HA -0.293 4.334 4.550 0.128 0.000 0.285 257 Y C 2.441 178.095 175.900 -0.409 0.000 1.166 257 Y CA 2.615 60.441 58.100 -0.457 0.000 1.181 257 Y CB -0.575 37.516 38.460 -0.616 0.000 0.976 257 Y HN 0.430 nan 8.280 nan 0.000 0.520 258 S N -1.463 114.180 115.700 -0.096 0.000 2.419 258 S HA -0.160 4.386 4.470 0.127 0.000 0.233 258 S C 1.919 176.362 174.600 -0.261 0.000 1.016 258 S CA 1.288 59.406 58.200 -0.136 0.000 0.974 258 S CB -1.115 62.032 63.200 -0.088 0.000 0.786 258 S HN 0.249 nan 8.310 nan 0.000 0.492 259 V N 2.163 121.857 119.914 -0.366 0.000 2.379 259 V HA -0.012 4.185 4.120 0.127 0.000 0.245 259 V C 3.054 178.950 176.094 -0.329 0.000 1.044 259 V CA 1.515 63.583 62.300 -0.387 0.000 1.036 259 V CB -1.402 30.044 31.823 -0.627 0.000 0.664 259 V HN 0.647 nan 8.190 nan 0.000 0.453 260 A N -0.657 121.913 122.820 -0.418 0.000 1.929 260 A HA -0.150 4.247 4.320 0.127 0.000 0.216 260 A C 2.311 179.592 177.584 -0.505 0.000 1.176 260 A CA 1.386 53.172 52.037 -0.420 0.000 0.628 260 A CB -0.369 18.289 19.000 -0.570 0.000 0.816 260 A HN 0.457 nan 8.150 nan 0.000 0.444 261 E N 0.329 120.158 120.200 -0.619 0.000 2.106 261 E HA -0.150 4.276 4.350 0.127 0.000 0.192 261 E C 2.175 178.607 176.600 -0.280 0.000 0.984 261 E CA 0.795 56.885 56.400 -0.517 0.000 0.806 261 E CB -0.215 29.209 29.700 -0.461 0.000 0.750 261 E HN 0.570 nan 8.360 nan 0.000 0.458 262 R N 0.245 120.613 120.500 -0.220 0.000 2.120 262 R HA -0.088 4.328 4.340 0.127 0.000 0.234 262 R C 2.566 178.791 176.300 -0.124 0.000 1.123 262 R CA 1.477 57.492 56.100 -0.142 0.000 0.975 262 R CB -0.152 30.078 30.300 -0.116 0.000 0.866 262 R HN 0.158 nan 8.270 nan 0.000 0.446 263 S N -0.916 114.701 115.700 -0.138 0.000 2.461 263 S HA -0.010 4.536 4.470 0.127 0.000 0.228 263 S C 1.622 176.166 174.600 -0.094 0.000 1.005 263 S CA 0.635 58.778 58.200 -0.095 0.000 0.942 263 S CB 0.477 63.635 63.200 -0.070 0.000 0.776 263 S HN 0.073 nan 8.310 nan 0.000 0.514 264 V N 0.820 120.651 119.914 -0.138 0.000 3.548 264 V HA 0.308 4.504 4.120 0.127 0.000 0.279 264 V C 2.220 178.226 176.094 -0.146 0.000 1.446 264 V CA 0.106 62.318 62.300 -0.146 0.000 1.023 264 V CB -0.177 31.532 31.823 -0.190 0.000 0.820 264 V HN 0.429 nan 8.190 nan 0.000 0.438 265 R N 1.523 121.938 120.500 -0.140 0.000 2.189 265 R HA -0.252 4.164 4.340 0.127 0.000 0.252 265 R C 0.666 176.928 176.300 -0.064 0.000 1.134 265 R CA 2.385 58.423 56.100 -0.103 0.000 0.954 265 R CB -0.229 30.019 30.300 -0.087 0.000 0.890 265 R HN 0.445 nan 8.270 nan 0.000 0.443 266 D N 0.424 120.792 120.400 -0.053 0.000 3.032 266 D HA 0.053 4.769 4.640 0.127 0.000 0.241 266 D C 0.052 176.344 176.300 -0.014 0.000 1.196 266 D CA 0.226 54.210 54.000 -0.027 0.000 0.927 266 D CB 0.590 41.377 40.800 -0.022 0.000 1.129 266 D HN 0.205 nan 8.370 nan 0.000 0.458 267 L N -0.082 121.135 121.223 -0.011 0.000 3.826 267 L HA 0.043 4.459 4.340 0.127 0.000 0.362 267 L C 1.315 178.260 176.870 0.126 0.000 1.235 267 L CA 0.230 55.087 54.840 0.028 0.000 1.207 267 L CB 0.137 42.163 42.059 -0.056 0.000 1.518 267 L HN 0.121 nan 8.230 nan 0.000 0.628 268 R N -0.140 120.418 120.500 0.097 0.000 2.449 268 R HA 0.449 4.865 4.340 0.127 0.000 0.262 268 R C 0.630 177.002 176.300 0.121 0.000 1.006 268 R CA 0.296 56.498 56.100 0.170 0.000 1.104 268 R CB 0.052 30.406 30.300 0.090 0.000 1.206 268 R HN 0.087 nan 8.270 nan 0.000 0.538 269 G N 0.000 108.861 108.800 0.102 0.000 5.446 269 G HA2 0.000 4.036 3.960 0.127 0.000 0.244 269 G HA3 0.000 4.036 3.960 0.127 0.000 0.244 269 G CA 0.000 45.136 45.100 0.060 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925