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 2ji5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIVFDIGGS VLVPENPDID FIKEIAYQLT KVSEDHEVAV VVGGGKLARK DATA SEQUENCE YIEVAEKFNS SETFKDFIGI QITRANAMLL IAALREKAYP VVVEDFWEAW DATA SEQUENCE KAVQLKKIPV MGGTHPGHTT DAVAALLAEF LKADLLVVIT NVDGVYTADX DATA SEQUENCE XXXXTAKKIK KMKPEELLEI VGXXXXXXXX XSVIDPLAAK IIARTGIKTI DATA SEQUENCE VIGKEDAKDL FRVIKGDHNG TTIEPXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXH 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 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.420 55.300 0.201 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 R N 2.249 122.774 120.500 0.042 0.000 2.310 2 R HA 0.807 5.147 4.340 0.000 0.000 0.324 2 R C -1.809 174.472 176.300 -0.032 0.000 0.955 2 R CA -0.249 55.870 56.100 0.032 0.000 0.830 2 R CB 0.824 31.140 30.300 0.027 0.000 1.154 2 R HN 0.643 nan 8.270 nan 0.000 0.458 3 I N 4.205 124.752 120.570 -0.038 0.000 2.569 3 I HA 0.375 4.545 4.170 0.000 0.000 0.296 3 I C -0.647 175.384 176.117 -0.144 0.000 1.028 3 I CA -1.314 59.882 61.300 -0.173 0.000 1.082 3 I CB 2.304 40.124 38.000 -0.301 0.000 1.264 3 I HN 0.258 nan 8.210 nan 0.000 0.429 4 V N 5.796 125.560 119.914 -0.250 0.000 2.409 4 V HA 0.413 4.533 4.120 0.000 0.000 0.291 4 V C -0.732 175.197 176.094 -0.277 0.000 1.020 4 V CA -0.463 61.761 62.300 -0.126 0.000 0.848 4 V CB 1.503 33.297 31.823 -0.049 0.000 0.990 4 V HN 0.374 nan 8.190 nan 0.000 0.430 5 F N 2.785 122.739 119.950 0.007 0.000 2.427 5 F HA 0.477 5.004 4.527 0.000 0.000 0.346 5 F C 0.197 176.008 175.800 0.019 0.000 1.120 5 F CA -0.585 57.419 58.000 0.007 0.000 1.033 5 F CB 1.564 40.569 39.000 0.008 0.000 1.126 5 F HN 0.453 nan 8.300 nan 0.000 0.462 6 D N 4.893 125.392 120.400 0.164 0.000 2.460 6 D HA 0.329 4.969 4.640 0.000 0.000 0.232 6 D C -0.705 175.672 176.300 0.129 0.000 1.079 6 D CA -0.189 53.880 54.000 0.115 0.000 0.864 6 D CB 0.415 41.249 40.800 0.058 0.000 1.048 6 D HN 0.364 nan 8.370 nan 0.000 0.523 7 I N 3.150 123.800 120.570 0.134 0.000 2.297 7 I HA 0.346 4.516 4.170 0.000 0.000 0.291 7 I C 1.431 177.605 176.117 0.096 0.000 1.033 7 I CA -0.992 60.388 61.300 0.134 0.000 1.253 7 I CB 1.414 39.502 38.000 0.147 0.000 1.396 7 I HN 0.361 nan 8.210 nan 0.000 0.476 8 G N 3.981 112.828 108.800 0.078 0.000 2.414 8 G HA2 0.157 4.117 3.960 0.000 0.000 0.236 8 G HA3 0.157 4.117 3.960 0.000 0.000 0.236 8 G C 1.089 176.012 174.900 0.038 0.000 1.293 8 G CA 0.019 45.147 45.100 0.047 0.000 0.869 8 G HN 0.893 nan 8.290 nan 0.000 0.556 9 G N 0.837 109.653 108.800 0.026 0.000 2.422 9 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 9 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 9 G C 2.027 176.927 174.900 0.001 0.000 1.146 9 G CA 1.290 46.401 45.100 0.017 0.000 0.769 9 G HN 0.597 nan 8.290 nan 0.000 0.547 10 S N -0.214 115.479 115.700 -0.011 0.000 2.423 10 S HA -0.061 4.409 4.470 0.000 0.000 0.231 10 S C 2.473 177.032 174.600 -0.069 0.000 1.014 10 S CA 0.962 59.142 58.200 -0.032 0.000 0.965 10 S CB -0.019 63.162 63.200 -0.032 0.000 0.785 10 S HN 0.226 nan 8.310 nan 0.000 0.495 11 V N 1.468 121.336 119.914 -0.077 0.000 2.323 11 V HA -0.042 4.078 4.120 0.000 0.000 0.244 11 V C 2.112 178.091 176.094 -0.192 0.000 1.041 11 V CA 1.293 63.481 62.300 -0.186 0.000 1.025 11 V CB -0.526 31.217 31.823 -0.134 0.000 0.656 11 V HN 0.409 nan 8.190 nan 0.000 0.451 12 L N -0.363 120.862 121.223 0.003 0.000 2.131 12 L HA 0.042 4.382 4.340 0.000 0.000 0.206 12 L C 0.589 177.489 176.870 0.049 0.000 1.087 12 L CA 0.957 55.862 54.840 0.109 0.000 0.767 12 L CB 0.338 42.475 42.059 0.130 0.000 0.917 12 L HN 0.228 nan 8.230 nan 0.000 0.441 13 V N -0.035 119.884 119.914 0.008 0.000 2.383 13 V HA 0.175 4.295 4.120 0.000 0.000 0.264 13 V C -1.810 174.273 176.094 -0.019 0.000 1.001 13 V CA -0.836 61.464 62.300 0.000 0.000 0.828 13 V CB 1.014 32.839 31.823 0.004 0.000 1.069 13 V HN 0.007 nan 8.190 nan 0.000 0.451 14 P HA -0.086 nan 4.420 nan 0.000 0.214 14 P C 1.177 178.464 177.300 -0.022 0.000 1.162 14 P CA 1.277 64.351 63.100 -0.044 0.000 0.879 14 P CB 0.797 32.461 31.700 -0.061 0.000 0.786 15 E N -2.609 117.584 120.200 -0.012 0.000 3.100 15 E HA 0.148 4.498 4.350 0.000 0.000 0.191 15 E C 0.526 177.130 176.600 0.007 0.000 1.097 15 E CA 0.198 56.598 56.400 -0.000 0.000 1.339 15 E CB 0.104 29.804 29.700 -0.001 0.000 1.330 15 E HN -0.076 nan 8.360 nan 0.000 0.511 16 N N -0.207 118.497 118.700 0.007 0.000 2.815 16 N HA 0.434 5.174 4.740 0.000 0.000 0.315 16 N C -2.725 172.792 175.510 0.012 0.000 1.320 16 N CA -1.729 51.328 53.050 0.012 0.000 0.846 16 N CB 0.873 39.368 38.487 0.014 0.000 1.344 16 N HN -0.123 nan 8.380 nan 0.000 0.593 17 P HA 0.063 nan 4.420 nan 0.000 0.276 17 P C -0.692 176.633 177.300 0.041 0.000 1.243 17 P CA 0.074 63.192 63.100 0.030 0.000 0.768 17 P CB 0.352 32.069 31.700 0.028 0.000 0.856 18 D N 5.157 125.594 120.400 0.060 0.000 2.455 18 D HA 0.004 4.644 4.640 0.000 0.000 0.234 18 D C 1.338 177.711 176.300 0.122 0.000 1.224 18 D CA -0.031 54.018 54.000 0.082 0.000 0.999 18 D CB 0.105 40.952 40.800 0.078 0.000 1.072 18 D HN 0.064 nan 8.370 nan 0.000 0.514 19 I N 3.114 123.730 120.570 0.076 0.000 2.065 19 I HA -0.367 3.803 4.170 0.000 0.000 0.236 19 I C 1.918 178.075 176.117 0.066 0.000 1.028 19 I CA 1.698 63.035 61.300 0.060 0.000 1.299 19 I CB -1.305 36.715 38.000 0.034 0.000 1.015 19 I HN 0.460 nan 8.210 nan 0.000 0.396 20 D N 0.308 120.748 120.400 0.067 0.000 2.182 20 D HA -0.284 4.356 4.640 0.000 0.000 0.201 20 D C 2.125 178.470 176.300 0.076 0.000 0.986 20 D CA 1.077 55.108 54.000 0.053 0.000 0.847 20 D CB -0.994 39.833 40.800 0.046 0.000 0.942 20 D HN 0.386 nan 8.370 nan 0.000 0.467 21 F N 0.978 120.929 119.950 0.001 0.000 2.186 21 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 21 F C 1.982 177.786 175.800 0.006 0.000 1.090 21 F CA 1.052 59.055 58.000 0.006 0.000 1.307 21 F CB -0.086 38.918 39.000 0.007 0.000 1.019 21 F HN -0.088 nan 8.300 nan 0.000 0.489 22 I N 0.276 120.879 120.570 0.054 0.000 2.226 22 I HA -0.303 3.867 4.170 0.000 0.000 0.245 22 I C 2.519 178.577 176.117 -0.098 0.000 1.100 22 I CA 1.528 62.811 61.300 -0.028 0.000 1.374 22 I CB -0.570 37.461 38.000 0.051 0.000 1.057 22 I HN 0.109 nan 8.210 nan 0.000 0.413 23 K N 1.245 121.610 120.400 -0.058 0.000 2.063 23 K HA -0.227 4.093 4.320 0.000 0.000 0.208 23 K C 1.939 178.499 176.600 -0.067 0.000 1.048 23 K CA 1.710 57.967 56.287 -0.050 0.000 0.928 23 K CB 0.025 32.502 32.500 -0.039 0.000 0.713 23 K HN 0.316 nan 8.250 nan 0.000 0.442 24 E N 0.343 120.466 120.200 -0.128 0.000 2.028 24 E HA -0.185 4.165 4.350 0.000 0.000 0.191 24 E C 2.038 178.535 176.600 -0.172 0.000 0.988 24 E CA 1.237 57.563 56.400 -0.124 0.000 0.799 24 E CB -0.121 29.479 29.700 -0.166 0.000 0.755 24 E HN 0.237 nan 8.360 nan 0.000 0.447 25 I N 1.022 121.348 120.570 -0.406 0.000 2.264 25 I HA -0.262 3.908 4.170 0.000 0.000 0.248 25 I C 2.075 178.049 176.117 -0.238 0.000 1.111 25 I CA 1.240 62.299 61.300 -0.401 0.000 1.382 25 I CB -0.177 37.471 38.000 -0.587 0.000 1.060 25 I HN 0.061 nan 8.210 nan 0.000 0.418 26 A N -0.647 122.076 122.820 -0.161 0.000 1.898 26 A HA -0.270 4.050 4.320 0.000 0.000 0.216 26 A C 2.341 179.893 177.584 -0.054 0.000 1.181 26 A CA 1.824 53.806 52.037 -0.092 0.000 0.620 26 A CB -1.216 17.756 19.000 -0.046 0.000 0.819 26 A HN 0.578 nan 8.150 nan 0.000 0.442 27 Y N 0.781 121.001 120.300 -0.133 0.000 2.145 27 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 27 Y C 2.557 178.390 175.900 -0.111 0.000 1.145 27 Y CA 2.249 60.283 58.100 -0.109 0.000 1.148 27 Y CB -0.500 37.898 38.460 -0.103 0.000 0.981 27 Y HN 0.449 nan 8.280 nan 0.000 0.507 28 Q N -0.093 119.603 119.800 -0.172 0.000 2.084 28 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 28 Q C 2.383 178.245 176.000 -0.229 0.000 0.978 28 Q CA 1.890 57.561 55.803 -0.220 0.000 0.844 28 Q CB -0.383 28.294 28.738 -0.102 0.000 0.898 28 Q HN 0.505 nan 8.270 nan 0.000 0.426 29 L N 0.334 121.402 121.223 -0.258 0.000 2.079 29 L HA -0.218 4.122 4.340 0.000 0.000 0.210 29 L C 2.432 179.202 176.870 -0.167 0.000 1.081 29 L CA 1.287 55.960 54.840 -0.278 0.000 0.752 29 L CB -0.598 41.290 42.059 -0.285 0.000 0.896 29 L HN 0.287 nan 8.230 nan 0.000 0.433 30 T N -0.815 113.625 114.554 -0.190 0.000 2.746 30 T HA -0.141 4.209 4.350 0.000 0.000 0.267 30 T C 1.925 176.519 174.700 -0.177 0.000 1.039 30 T CA 0.968 62.968 62.100 -0.167 0.000 1.142 30 T CB -0.019 68.734 68.868 -0.192 0.000 0.866 30 T HN 0.177 nan 8.240 nan 0.000 0.444 31 K N 1.092 121.319 120.400 -0.288 0.000 2.026 31 K HA 0.044 4.364 4.320 0.000 0.000 0.208 31 K C 2.381 178.999 176.600 0.030 0.000 1.048 31 K CA 0.692 56.837 56.287 -0.236 0.000 0.929 31 K CB -1.192 31.047 32.500 -0.436 0.000 0.713 31 K HN 0.242 nan 8.250 nan 0.000 0.439 32 V N 2.492 122.486 119.914 0.133 0.000 2.469 32 V HA -0.234 3.886 4.120 0.000 0.000 0.251 32 V C 2.480 178.723 176.094 0.248 0.000 1.064 32 V CA 2.211 64.698 62.300 0.312 0.000 1.066 32 V CB -0.818 31.144 31.823 0.232 0.000 0.667 32 V HN 0.444 nan 8.190 nan 0.000 0.461 33 S N -0.495 115.272 115.700 0.112 0.000 2.515 33 S HA -0.131 4.339 4.470 0.000 0.000 0.231 33 S C 1.616 176.246 174.600 0.050 0.000 0.987 33 S CA 1.102 59.354 58.200 0.087 0.000 0.936 33 S CB -0.362 62.861 63.200 0.037 0.000 0.766 33 S HN 0.750 nan 8.310 nan 0.000 0.528 34 E N 1.229 121.450 120.200 0.035 0.000 2.152 34 E HA -0.078 4.272 4.350 0.000 0.000 0.192 34 E C 1.028 177.619 176.600 -0.015 0.000 0.983 34 E CA 1.177 57.578 56.400 0.003 0.000 0.818 34 E CB -0.067 29.627 29.700 -0.010 0.000 0.758 34 E HN 0.609 nan 8.360 nan 0.000 0.467 35 D N -0.909 119.479 120.400 -0.020 0.000 2.392 35 D HA 0.095 4.735 4.640 0.000 0.000 0.206 35 D C 0.184 176.195 176.300 -0.481 0.000 1.046 35 D CA 0.543 54.402 54.000 -0.235 0.000 0.865 35 D CB 0.456 41.087 40.800 -0.282 0.000 0.969 35 D HN 0.191 nan 8.370 nan 0.000 0.509 36 H N -0.335 118.766 119.070 0.051 0.000 2.949 36 H HA 0.354 4.910 4.556 -0.000 0.000 0.356 36 H C -0.558 174.796 175.328 0.044 0.000 1.212 36 H CA -0.783 55.289 56.048 0.041 0.000 1.136 36 H CB 1.315 31.105 29.762 0.047 0.000 1.869 36 H HN -0.279 nan 8.280 nan 0.000 0.556 37 E N 1.121 121.427 120.200 0.176 0.000 2.194 37 E HA 0.363 4.713 4.350 0.000 0.000 0.284 37 E C -0.813 175.864 176.600 0.128 0.000 1.035 37 E CA -0.485 55.977 56.400 0.104 0.000 0.836 37 E CB 1.419 31.154 29.700 0.059 0.000 1.070 37 E HN 0.120 nan 8.360 nan 0.000 0.401 38 V N 2.128 122.118 119.914 0.127 0.000 2.547 38 V HA 0.724 4.844 4.120 0.000 0.000 0.299 38 V C -0.124 176.050 176.094 0.133 0.000 1.040 38 V CA -0.656 61.748 62.300 0.174 0.000 0.913 38 V CB 1.598 33.529 31.823 0.180 0.000 0.992 38 V HN 0.767 nan 8.190 nan 0.000 0.449 39 A N 3.821 126.744 122.820 0.171 0.000 2.486 39 A HA 0.925 5.245 4.320 0.000 0.000 0.300 39 A C -1.317 176.374 177.584 0.179 0.000 1.048 39 A CA -0.531 51.582 52.037 0.128 0.000 0.696 39 A CB 2.059 21.120 19.000 0.102 0.000 1.278 39 A HN 0.681 nan 8.150 nan 0.000 0.405 40 V N 1.266 121.259 119.914 0.130 0.000 2.841 40 V HA 0.667 4.787 4.120 0.000 0.000 0.310 40 V C -0.752 175.401 176.094 0.098 0.000 1.090 40 V CA -0.613 61.772 62.300 0.142 0.000 0.930 40 V CB 1.985 33.870 31.823 0.103 0.000 1.014 40 V HN 0.770 nan 8.190 nan 0.000 0.425 41 V N 3.879 123.856 119.914 0.104 0.000 2.531 41 V HA 0.579 4.699 4.120 0.000 0.000 0.301 41 V C -0.488 175.652 176.094 0.076 0.000 1.034 41 V CA -0.590 61.757 62.300 0.079 0.000 0.865 41 V CB 2.050 33.922 31.823 0.082 0.000 0.995 41 V HN 0.618 nan 8.190 nan 0.000 0.424 42 V N 3.399 123.347 119.914 0.057 0.000 2.581 42 V HA 0.770 4.890 4.120 0.000 0.000 0.303 42 V C 0.870 176.990 176.094 0.043 0.000 1.041 42 V CA -0.121 62.212 62.300 0.055 0.000 0.907 42 V CB 1.818 33.668 31.823 0.045 0.000 0.994 42 V HN 0.958 nan 8.190 nan 0.000 0.442 43 G N 2.115 110.942 108.800 0.044 0.000 2.535 43 G HA2 0.476 4.436 3.960 0.000 0.000 0.282 43 G HA3 0.476 4.436 3.960 0.000 0.000 0.282 43 G C 0.950 175.859 174.900 0.016 0.000 1.350 43 G CA 0.163 45.282 45.100 0.032 0.000 1.039 43 G HN 0.976 nan 8.290 nan 0.000 0.509 44 G N -1.730 107.075 108.800 0.008 0.000 2.608 44 G HA2 0.457 4.417 3.960 0.000 0.000 0.210 44 G HA3 0.457 4.417 3.960 0.000 0.000 0.210 44 G C 1.122 176.018 174.900 -0.007 0.000 1.139 44 G CA 0.967 46.062 45.100 -0.007 0.000 0.812 44 G HN 1.918 nan 8.290 nan 0.000 0.529 45 G N 0.394 109.194 108.800 0.001 0.000 2.601 45 G HA2 -0.341 3.619 3.960 0.000 0.000 0.252 45 G HA3 -0.341 3.619 3.960 0.000 0.000 0.252 45 G C 0.863 175.765 174.900 0.004 0.000 1.294 45 G CA 0.565 45.665 45.100 -0.001 0.000 0.912 45 G HN 0.461 nan 8.290 nan 0.000 0.574 46 K N -0.749 119.654 120.400 0.005 0.000 2.097 46 K HA -0.010 4.310 4.320 0.000 0.000 0.206 46 K C 2.730 179.351 176.600 0.034 0.000 1.049 46 K CA 1.895 58.192 56.287 0.016 0.000 0.933 46 K CB -0.265 32.242 32.500 0.012 0.000 0.717 46 K HN 0.438 nan 8.250 nan 0.000 0.442 47 L N 0.973 122.211 121.223 0.025 0.000 2.042 47 L HA -0.149 4.191 4.340 0.000 0.000 0.210 47 L C 2.128 179.027 176.870 0.048 0.000 1.076 47 L CA 2.153 57.014 54.840 0.035 0.000 0.749 47 L CB -0.707 41.333 42.059 -0.033 0.000 0.893 47 L HN 0.194 nan 8.230 nan 0.000 0.432 48 A N -0.678 122.146 122.820 0.007 0.000 1.972 48 A HA -0.187 4.133 4.320 0.000 0.000 0.219 48 A C 2.412 180.039 177.584 0.072 0.000 1.169 48 A CA 1.639 53.685 52.037 0.015 0.000 0.635 48 A CB -0.501 18.494 19.000 -0.009 0.000 0.810 48 A HN 0.524 nan 8.150 nan 0.000 0.446 49 R N -0.370 120.167 120.500 0.062 0.000 2.090 49 R HA -0.038 4.302 4.340 0.000 0.000 0.228 49 R C 2.165 178.518 176.300 0.088 0.000 1.110 49 R CA 1.364 57.500 56.100 0.060 0.000 0.973 49 R CB -0.214 30.108 30.300 0.037 0.000 0.869 49 R HN 0.478 nan 8.270 nan 0.000 0.440 50 K N -0.178 120.295 120.400 0.122 0.000 2.009 50 K HA -0.187 4.133 4.320 0.000 0.000 0.210 50 K C 1.970 178.657 176.600 0.144 0.000 1.049 50 K CA 1.683 58.048 56.287 0.129 0.000 0.929 50 K CB -0.249 32.356 32.500 0.176 0.000 0.714 50 K HN 0.130 nan 8.250 nan 0.000 0.440 51 Y N 1.041 121.353 120.300 0.021 0.000 2.224 51 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 51 Y C 2.064 177.985 175.900 0.036 0.000 1.146 51 Y CA 0.946 59.064 58.100 0.030 0.000 1.182 51 Y CB -0.264 38.203 38.460 0.012 0.000 0.983 51 Y HN 0.057 nan 8.280 nan 0.000 0.524 52 I N -0.541 120.127 120.570 0.164 0.000 2.252 52 I HA -0.233 3.937 4.170 0.000 0.000 0.245 52 I C 2.415 178.579 176.117 0.078 0.000 1.102 52 I CA 1.495 62.853 61.300 0.097 0.000 1.385 52 I CB -0.206 37.830 38.000 0.061 0.000 1.064 52 I HN 0.108 nan 8.210 nan 0.000 0.414 53 E N 1.172 121.407 120.200 0.059 0.000 2.110 53 E HA -0.161 4.189 4.350 0.000 0.000 0.193 53 E C 2.080 178.690 176.600 0.017 0.000 0.988 53 E CA 1.442 57.859 56.400 0.028 0.000 0.804 53 E CB -0.314 29.394 29.700 0.013 0.000 0.745 53 E HN 0.250 nan 8.360 nan 0.000 0.458 54 V N 0.985 120.911 119.914 0.021 0.000 2.287 54 V HA -0.281 3.839 4.120 0.000 0.000 0.248 54 V C 2.452 178.644 176.094 0.163 0.000 1.053 54 V CA 2.004 64.326 62.300 0.036 0.000 1.027 54 V CB -1.122 30.697 31.823 -0.006 0.000 0.646 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 A N 0.014 122.957 122.820 0.205 0.000 1.933 55 A HA -0.259 4.061 4.320 0.000 0.000 0.218 55 A C 2.182 179.904 177.584 0.231 0.000 1.175 55 A CA 2.011 54.234 52.037 0.311 0.000 0.628 55 A CB -0.534 18.638 19.000 0.287 0.000 0.814 55 A HN 0.583 nan 8.150 nan 0.000 0.444 56 E N 0.698 120.969 120.200 0.118 0.000 2.118 56 E HA -0.191 4.159 4.350 0.000 0.000 0.195 56 E C 1.784 178.381 176.600 -0.005 0.000 0.992 56 E CA 1.898 58.334 56.400 0.060 0.000 0.804 56 E CB -0.358 29.359 29.700 0.028 0.000 0.741 56 E HN 0.616 nan 8.360 nan 0.000 0.458 57 K N -0.989 119.350 120.400 -0.103 0.000 2.280 57 K HA -0.108 4.212 4.320 0.000 0.000 0.202 57 K C 0.916 177.254 176.600 -0.437 0.000 1.047 57 K CA 1.073 57.171 56.287 -0.315 0.000 0.942 57 K CB -0.175 32.026 32.500 -0.499 0.000 0.739 57 K HN 0.227 nan 8.250 nan 0.000 0.457 58 F N 1.005 120.967 119.950 0.021 0.000 2.639 58 F HA 0.174 4.701 4.527 0.000 0.000 0.300 58 F C 0.052 175.862 175.800 0.017 0.000 1.109 58 F CA -0.481 57.528 58.000 0.015 0.000 1.335 58 F CB 0.035 39.045 39.000 0.018 0.000 1.014 58 F HN -0.007 nan 8.300 nan 0.000 0.537 59 N N 0.403 119.173 118.700 0.117 0.000 2.725 59 N HA -0.214 4.526 4.740 0.000 0.000 0.249 59 N C 0.389 175.964 175.510 0.108 0.000 1.103 59 N CA 0.917 54.019 53.050 0.086 0.000 0.707 59 N CB -1.443 37.078 38.487 0.058 0.000 1.043 59 N HN 0.363 nan 8.380 nan 0.000 0.553 60 S N 0.157 115.953 115.700 0.160 0.000 2.573 60 S HA 0.268 4.738 4.470 0.000 0.000 0.277 60 S C 0.968 175.660 174.600 0.154 0.000 1.346 60 S CA 0.162 58.465 58.200 0.172 0.000 1.034 60 S CB 0.885 64.283 63.200 0.329 0.000 0.879 60 S HN 0.437 nan 8.310 nan 0.000 0.528 61 S N 2.532 118.319 115.700 0.146 0.000 2.584 61 S HA 0.195 4.665 4.470 0.000 0.000 0.270 61 S C 0.855 175.541 174.600 0.144 0.000 1.346 61 S CA -0.203 58.071 58.200 0.123 0.000 1.018 61 S CB 0.591 63.857 63.200 0.110 0.000 0.899 61 S HN 0.846 nan 8.310 nan 0.000 0.542 62 E N 1.315 121.565 120.200 0.083 0.000 2.153 62 E HA -0.050 4.300 4.350 0.000 0.000 0.194 62 E C 1.930 178.541 176.600 0.018 0.000 0.988 62 E CA 1.849 58.277 56.400 0.048 0.000 0.811 62 E CB -0.729 28.982 29.700 0.019 0.000 0.746 62 E HN 0.859 nan 8.360 nan 0.000 0.466 63 T N -0.149 114.427 114.554 0.036 0.000 2.777 63 T HA -0.132 4.218 4.350 0.000 0.000 0.266 63 T C 1.553 176.275 174.700 0.036 0.000 1.040 63 T CA 1.103 63.178 62.100 -0.041 0.000 1.141 63 T CB -0.477 68.413 68.868 0.038 0.000 0.868 63 T HN 0.195 nan 8.240 nan 0.000 0.444 64 F N 2.158 122.175 119.950 0.113 0.000 2.234 64 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 64 F C 2.089 177.983 175.800 0.156 0.000 1.087 64 F CA 0.867 59.015 58.000 0.246 0.000 1.340 64 F CB -0.208 38.892 39.000 0.166 0.000 1.031 64 F HN -0.021 nan 8.300 nan 0.000 0.500 65 K N -0.127 120.321 120.400 0.081 0.000 2.097 65 K HA -0.166 4.154 4.320 0.000 0.000 0.205 65 K C 1.704 178.243 176.600 -0.102 0.000 1.050 65 K CA 1.501 57.778 56.287 -0.017 0.000 0.938 65 K CB -0.323 32.201 32.500 0.041 0.000 0.718 65 K HN 0.191 nan 8.250 nan 0.000 0.442 66 D N 0.439 120.747 120.400 -0.154 0.000 2.123 66 D HA -0.136 4.503 4.640 0.000 0.000 0.196 66 D C 1.675 177.816 176.300 -0.265 0.000 0.992 66 D CA 1.105 54.958 54.000 -0.245 0.000 0.833 66 D CB -0.187 40.381 40.800 -0.387 0.000 0.954 66 D HN 0.058 nan 8.370 nan 0.000 0.455 67 F N 0.647 120.477 119.950 -0.200 0.000 2.216 67 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 67 F C 2.348 177.987 175.800 -0.269 0.000 1.085 67 F CA 0.430 58.288 58.000 -0.236 0.000 1.326 67 F CB -0.442 38.396 39.000 -0.270 0.000 1.027 67 F HN -0.010 nan 8.300 nan 0.000 0.497 68 I N -0.851 119.621 120.570 -0.163 0.000 2.286 68 I HA -0.149 4.021 4.170 0.000 0.000 0.245 68 I C 2.731 178.808 176.117 -0.065 0.000 1.104 68 I CA 1.267 62.481 61.300 -0.143 0.000 1.397 68 I CB -1.157 36.760 38.000 -0.138 0.000 1.072 68 I HN 0.153 nan 8.210 nan 0.000 0.417 69 G N 1.377 110.141 108.800 -0.060 0.000 2.418 69 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 69 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 69 G C 1.717 176.590 174.900 -0.043 0.000 1.158 69 G CA 0.548 45.622 45.100 -0.043 0.000 0.771 69 G HN 0.283 nan 8.290 nan 0.000 0.545 70 I N 0.158 120.704 120.570 -0.041 0.000 2.226 70 I HA -0.215 3.955 4.170 0.000 0.000 0.245 70 I C 2.846 178.953 176.117 -0.017 0.000 1.100 70 I CA 1.470 62.760 61.300 -0.016 0.000 1.374 70 I CB -0.158 37.849 38.000 0.011 0.000 1.057 70 I HN 0.186 nan 8.210 nan 0.000 0.413 71 Q N 1.056 120.841 119.800 -0.025 0.000 2.096 71 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 71 Q C 2.031 177.985 176.000 -0.076 0.000 0.982 71 Q CA 1.852 57.629 55.803 -0.044 0.000 0.850 71 Q CB -0.128 28.579 28.738 -0.052 0.000 0.901 71 Q HN 0.390 nan 8.270 nan 0.000 0.422 72 I N 0.457 120.966 120.570 -0.102 0.000 2.315 72 I HA -0.195 3.975 4.170 0.000 0.000 0.248 72 I C 2.171 178.239 176.117 -0.082 0.000 1.117 72 I CA 1.814 63.031 61.300 -0.139 0.000 1.404 72 I CB -1.799 36.098 38.000 -0.171 0.000 1.071 72 I HN 0.433 nan 8.210 nan 0.000 0.419 73 T N -1.208 113.316 114.554 -0.049 0.000 2.881 73 T HA -0.155 4.195 4.350 0.000 0.000 0.270 73 T C 2.003 176.691 174.700 -0.021 0.000 1.068 73 T CA 0.907 62.992 62.100 -0.024 0.000 1.131 73 T CB -0.319 68.546 68.868 -0.005 0.000 0.871 73 T HN 0.303 nan 8.240 nan 0.000 0.479 74 R N 0.798 121.281 120.500 -0.028 0.000 2.119 74 R HA 0.328 4.668 4.340 0.000 0.000 0.222 74 R C 2.978 179.261 176.300 -0.028 0.000 1.088 74 R CA 0.912 56.998 56.100 -0.023 0.000 0.984 74 R CB -0.480 29.805 30.300 -0.024 0.000 0.884 74 R HN 0.515 nan 8.270 nan 0.000 0.447 75 A N 1.722 124.514 122.820 -0.046 0.000 1.902 75 A HA -0.176 4.144 4.320 0.000 0.000 0.217 75 A C 1.689 179.253 177.584 -0.035 0.000 1.181 75 A CA 1.417 53.424 52.037 -0.050 0.000 0.623 75 A CB -0.392 18.556 19.000 -0.086 0.000 0.818 75 A HN 0.218 nan 8.150 nan 0.000 0.443 76 N N 0.579 119.260 118.700 -0.032 0.000 2.120 76 N HA -0.107 4.633 4.740 0.000 0.000 0.188 76 N C 1.849 177.360 175.510 0.002 0.000 1.024 76 N CA 1.570 54.613 53.050 -0.012 0.000 0.852 76 N CB -0.621 37.863 38.487 -0.005 0.000 1.003 76 N HN 0.464 nan 8.380 nan 0.000 0.424 77 A N 1.071 123.892 122.820 0.001 0.000 1.972 77 A HA -0.082 4.238 4.320 0.000 0.000 0.219 77 A C 2.226 179.815 177.584 0.007 0.000 1.169 77 A CA 1.137 53.180 52.037 0.010 0.000 0.635 77 A CB -0.476 18.530 19.000 0.009 0.000 0.810 77 A HN 0.226 nan 8.150 nan 0.000 0.446 78 M N -0.633 118.967 119.600 -0.001 0.000 2.296 78 M HA -0.045 4.435 4.480 0.000 0.000 0.265 78 M C 1.878 178.177 176.300 -0.002 0.000 1.064 78 M CA 0.996 56.294 55.300 -0.003 0.000 1.109 78 M CB -0.399 32.194 32.600 -0.011 0.000 1.396 78 M HN 0.369 nan 8.290 nan 0.000 0.430 79 L N -0.271 120.953 121.223 0.001 0.000 2.093 79 L HA -0.176 4.164 4.340 0.000 0.000 0.208 79 L C 2.404 179.277 176.870 0.006 0.000 1.085 79 L CA 1.009 55.852 54.840 0.004 0.000 0.755 79 L CB -0.539 41.526 42.059 0.010 0.000 0.904 79 L HN 0.368 nan 8.230 nan 0.000 0.435 80 L N -0.080 121.148 121.223 0.009 0.000 2.027 80 L HA -0.208 4.132 4.340 0.000 0.000 0.206 80 L C 2.552 179.422 176.870 0.001 0.000 1.074 80 L CA 1.328 56.170 54.840 0.004 0.000 0.745 80 L CB -0.097 41.967 42.059 0.008 0.000 0.898 80 L HN 0.191 nan 8.230 nan 0.000 0.433 81 I N -0.109 120.465 120.570 0.007 0.000 2.194 81 I HA -0.346 3.824 4.170 0.000 0.000 0.246 81 I C 2.739 178.856 176.117 0.000 0.000 1.093 81 I CA 1.296 62.602 61.300 0.009 0.000 1.355 81 I CB -0.516 37.492 38.000 0.012 0.000 1.046 81 I HN 0.301 nan 8.210 nan 0.000 0.413 82 A N 0.701 123.520 122.820 -0.002 0.000 1.902 82 A HA -0.144 4.176 4.320 0.000 0.000 0.217 82 A C 2.527 180.109 177.584 -0.004 0.000 1.181 82 A CA 1.857 53.891 52.037 -0.005 0.000 0.623 82 A CB -0.769 18.228 19.000 -0.005 0.000 0.818 82 A HN 0.444 nan 8.150 nan 0.000 0.443 83 A N -0.639 122.178 122.820 -0.004 0.000 2.015 83 A HA 0.107 4.427 4.320 0.000 0.000 0.219 83 A C 1.989 179.571 177.584 -0.004 0.000 1.163 83 A CA 1.160 53.194 52.037 -0.005 0.000 0.646 83 A CB -0.466 18.527 19.000 -0.011 0.000 0.806 83 A HN 0.458 nan 8.150 nan 0.000 0.448 84 L N -1.658 119.561 121.223 -0.007 0.000 2.478 84 L HA -0.019 4.321 4.340 0.000 0.000 0.223 84 L C 1.262 178.130 176.870 -0.003 0.000 1.140 84 L CA 0.170 55.005 54.840 -0.009 0.000 0.842 84 L CB -0.352 41.702 42.059 -0.009 0.000 0.953 84 L HN 0.431 nan 8.230 nan 0.000 0.452 85 R N 0.062 120.561 120.500 -0.002 0.000 3.794 85 R HA -0.296 4.044 4.340 0.000 0.000 0.485 85 R C 1.205 177.502 176.300 -0.005 0.000 0.241 85 R CA 1.699 57.797 56.100 -0.003 0.000 1.522 85 R CB -0.935 29.366 30.300 0.001 0.000 0.988 85 R HN 0.219 nan 8.270 nan 0.000 0.570 86 E N 0.867 121.063 120.200 -0.006 0.000 2.510 86 E HA -0.109 4.241 4.350 0.000 0.000 0.202 86 E C 1.152 177.751 176.600 -0.002 0.000 1.072 86 E CA 1.387 57.782 56.400 -0.008 0.000 0.883 86 E CB -0.024 29.671 29.700 -0.008 0.000 0.818 86 E HN 0.273 nan 8.360 nan 0.000 0.548 87 K N 0.731 121.131 120.400 0.001 0.000 2.393 87 K HA 0.295 4.615 4.320 0.000 0.000 0.193 87 K C 0.039 176.653 176.600 0.024 0.000 1.026 87 K CA 0.209 56.500 56.287 0.006 0.000 1.064 87 K CB 0.122 32.618 32.500 -0.006 0.000 0.833 87 K HN 0.171 nan 8.250 nan 0.000 0.521 88 A N -0.109 122.726 122.820 0.025 0.000 2.282 88 A HA 0.363 4.683 4.320 0.000 0.000 0.319 88 A C -1.167 176.469 177.584 0.087 0.000 1.121 88 A CA -0.566 51.504 52.037 0.054 0.000 0.836 88 A CB 0.062 19.083 19.000 0.036 0.000 1.146 88 A HN 0.288 nan 8.150 nan 0.000 0.494 89 Y N 2.289 122.577 120.300 -0.019 0.000 2.402 89 Y HA 0.338 4.888 4.550 -0.000 0.000 0.333 89 Y C -1.664 174.222 175.900 -0.023 0.000 1.076 89 Y CA -1.402 56.684 58.100 -0.023 0.000 1.299 89 Y CB 0.846 39.289 38.460 -0.028 0.000 1.197 89 Y HN 0.566 nan 8.280 nan 0.000 0.517 90 P HA -0.239 nan 4.420 nan 0.000 0.216 90 P C -0.313 176.917 177.300 -0.117 0.000 1.167 90 P CA 2.167 65.147 63.100 -0.201 0.000 0.914 90 P CB -0.201 31.331 31.700 -0.279 0.000 0.793 91 V N -4.266 115.567 119.914 -0.135 0.000 2.973 91 V HA 0.344 4.464 4.120 0.000 0.000 0.314 91 V C 0.201 176.349 176.094 0.090 0.000 1.066 91 V CA -1.212 61.080 62.300 -0.014 0.000 1.021 91 V CB 1.304 33.116 31.823 -0.019 0.000 1.076 91 V HN -0.269 nan 8.190 nan 0.000 0.462 92 V N 3.090 123.029 119.914 0.043 0.000 2.521 92 V HA 0.135 4.255 4.120 0.000 0.000 0.286 92 V C 0.494 176.597 176.094 0.016 0.000 1.034 92 V CA -0.051 62.268 62.300 0.031 0.000 1.045 92 V CB 1.042 32.865 31.823 0.000 0.000 0.974 92 V HN 0.723 nan 8.190 nan 0.000 0.480 93 V N 5.586 125.493 119.914 -0.012 0.000 2.555 93 V HA 0.134 4.254 4.120 0.000 0.000 0.286 93 V C 1.017 177.012 176.094 -0.165 0.000 1.044 93 V CA 0.155 62.387 62.300 -0.113 0.000 1.026 93 V CB 1.032 32.746 31.823 -0.182 0.000 0.981 93 V HN 1.005 nan 8.190 nan 0.000 0.480 94 E N 1.889 121.957 120.200 -0.220 0.000 2.473 94 E HA 0.130 4.480 4.350 0.000 0.000 0.204 94 E C -0.489 175.892 176.600 -0.365 0.000 0.994 94 E CA 0.154 56.420 56.400 -0.224 0.000 0.945 94 E CB 0.648 30.267 29.700 -0.135 0.000 0.990 94 E HN 1.012 nan 8.360 nan 0.000 0.493 95 D N -2.310 117.779 120.400 -0.519 0.000 2.602 95 D HA 0.155 4.795 4.640 0.000 0.000 0.236 95 D C 0.092 175.896 176.300 -0.826 0.000 1.209 95 D CA -0.765 52.801 54.000 -0.723 0.000 0.831 95 D CB 0.272 40.807 40.800 -0.441 0.000 1.478 95 D HN -0.294 nan 8.370 nan 0.000 0.438 96 F N 0.444 120.127 119.950 -0.445 0.000 2.091 96 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 96 F C 2.271 177.733 175.800 -0.563 0.000 1.103 96 F CA 1.118 58.739 58.000 -0.631 0.000 1.228 96 F CB -0.825 37.511 39.000 -1.107 0.000 0.984 96 F HN 0.641 nan 8.300 nan 0.000 0.477 97 W N 1.189 122.308 121.300 -0.302 0.000 2.421 97 W HA -0.140 4.520 4.660 0.000 0.000 0.270 97 W C 1.644 178.298 176.519 0.225 0.000 1.233 97 W CA 1.246 58.657 57.345 0.109 0.000 1.226 97 W CB -1.203 28.303 29.460 0.076 0.000 1.121 97 W HN 0.179 nan 8.180 nan 0.000 0.579 98 E N 1.827 121.492 120.200 -0.891 0.000 2.106 98 E HA -0.098 4.252 4.350 0.000 0.000 0.192 98 E C 2.467 178.828 176.600 -0.400 0.000 0.984 98 E CA 2.359 58.270 56.400 -0.816 0.000 0.806 98 E CB -0.593 28.554 29.700 -0.921 0.000 0.750 98 E HN 0.153 nan 8.360 nan 0.000 0.458 99 A N -0.187 122.475 122.820 -0.262 0.000 1.930 99 A HA -0.139 4.181 4.320 0.000 0.000 0.217 99 A C 2.113 179.706 177.584 0.014 0.000 1.175 99 A CA 1.361 53.309 52.037 -0.149 0.000 0.627 99 A CB -1.252 17.743 19.000 -0.008 0.000 0.815 99 A HN 0.625 nan 8.150 nan 0.000 0.443 100 W N 1.105 122.435 121.300 0.050 0.000 2.358 100 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 100 W C 1.980 178.548 176.519 0.081 0.000 1.208 100 W CA 2.120 59.567 57.345 0.170 0.000 1.274 100 W CB 0.027 29.730 29.460 0.405 0.000 1.138 100 W HN 0.222 nan 8.180 nan 0.000 0.515 101 K N -0.042 120.480 120.400 0.203 0.000 2.057 101 K HA -0.136 4.184 4.320 0.000 0.000 0.207 101 K C 2.286 178.750 176.600 -0.227 0.000 1.049 101 K CA 1.412 57.675 56.287 -0.040 0.000 0.931 101 K CB -0.692 31.939 32.500 0.219 0.000 0.714 101 K HN 0.216 nan 8.250 nan 0.000 0.440 102 A N 1.252 123.862 122.820 -0.350 0.000 1.908 102 A HA -0.132 4.188 4.320 0.000 0.000 0.218 102 A C 2.397 179.869 177.584 -0.186 0.000 1.181 102 A CA 1.451 53.265 52.037 -0.372 0.000 0.627 102 A CB -0.689 17.885 19.000 -0.709 0.000 0.818 102 A HN 0.073 nan 8.150 nan 0.000 0.445 103 V N 0.171 119.952 119.914 -0.221 0.000 2.407 103 V HA -0.248 3.872 4.120 0.000 0.000 0.248 103 V C 2.653 178.605 176.094 -0.238 0.000 1.055 103 V CA 1.980 64.169 62.300 -0.185 0.000 1.049 103 V CB -0.713 31.007 31.823 -0.171 0.000 0.662 103 V HN 0.558 nan 8.190 nan 0.000 0.455 104 Q N -0.284 119.273 119.800 -0.405 0.000 2.224 104 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 104 Q C 1.983 177.874 176.000 -0.183 0.000 0.970 104 Q CA 1.215 56.791 55.803 -0.379 0.000 0.865 104 Q CB -0.293 28.082 28.738 -0.605 0.000 0.922 104 Q HN 0.541 nan 8.270 nan 0.000 0.445 105 L N 0.671 121.821 121.223 -0.121 0.000 2.591 105 L HA 0.052 4.392 4.340 0.000 0.000 0.228 105 L C -0.020 176.843 176.870 -0.011 0.000 1.133 105 L CA -0.096 54.728 54.840 -0.028 0.000 0.880 105 L CB 0.056 42.147 42.059 0.054 0.000 1.033 105 L HN 0.022 nan 8.230 nan 0.000 0.450 106 K N -0.104 120.274 120.400 -0.037 0.000 3.117 106 K HA -0.133 4.187 4.320 0.000 0.000 0.269 106 K C -0.503 176.104 176.600 0.011 0.000 1.098 106 K CA 0.804 57.080 56.287 -0.017 0.000 0.785 106 K CB -1.608 30.884 32.500 -0.013 0.000 1.242 106 K HN 0.211 nan 8.250 nan 0.000 0.491 107 K N 0.254 120.672 120.400 0.029 0.000 2.318 107 K HA 0.487 4.807 4.320 0.000 0.000 0.249 107 K C 0.578 177.211 176.600 0.056 0.000 0.942 107 K CA -0.859 55.471 56.287 0.072 0.000 0.808 107 K CB 1.496 34.098 32.500 0.171 0.000 1.189 107 K HN 0.046 nan 8.250 nan 0.000 0.428 108 I N 5.211 125.818 120.570 0.061 0.000 2.363 108 I HA 0.086 4.256 4.170 0.000 0.000 0.292 108 I C -1.824 174.330 176.117 0.061 0.000 1.075 108 I CA -1.582 59.748 61.300 0.049 0.000 1.333 108 I CB 0.776 38.799 38.000 0.039 0.000 1.415 108 I HN 0.125 nan 8.210 nan 0.000 0.502 109 P HA 0.182 nan 4.420 nan 0.000 0.285 109 P C -0.812 176.499 177.300 0.019 0.000 1.259 109 P CA -0.245 62.837 63.100 -0.030 0.000 0.794 109 P CB 1.827 33.429 31.700 -0.162 0.000 0.940 110 V N 4.920 124.856 119.914 0.037 0.000 2.376 110 V HA 0.335 4.455 4.120 0.000 0.000 0.287 110 V C 0.561 176.664 176.094 0.015 0.000 1.015 110 V CA -0.353 61.968 62.300 0.035 0.000 0.834 110 V CB 1.051 32.898 31.823 0.040 0.000 1.001 110 V HN 0.541 nan 8.190 nan 0.000 0.428 111 M N 2.792 122.397 119.600 0.007 0.000 2.471 111 M HA 0.700 5.180 4.480 0.000 0.000 0.309 111 M C 0.890 177.192 176.300 0.002 0.000 1.186 111 M CA -0.160 55.130 55.300 -0.018 0.000 1.008 111 M CB 1.872 34.452 32.600 -0.034 0.000 1.551 111 M HN 0.724 nan 8.290 nan 0.000 0.477 112 G N -0.110 108.684 108.800 -0.010 0.000 3.135 112 G HA2 0.697 4.657 3.960 0.000 0.000 0.159 112 G HA3 0.697 4.657 3.960 0.000 0.000 0.159 112 G C -0.294 174.614 174.900 0.013 0.000 1.244 112 G CA -0.593 44.510 45.100 0.004 0.000 0.965 112 G HN 0.813 nan 8.290 nan 0.000 0.599 113 G N -1.891 106.921 108.800 0.021 0.000 2.621 113 G HA2 0.424 4.384 3.960 0.000 0.000 0.271 113 G HA3 0.424 4.384 3.960 0.000 0.000 0.271 113 G C 0.820 175.746 174.900 0.043 0.000 1.236 113 G CA 0.987 46.117 45.100 0.050 0.000 0.958 113 G HN 1.184 nan 8.290 nan 0.000 0.512 114 T N -4.806 109.809 114.554 0.102 0.000 3.168 114 T HA 0.224 4.574 4.350 0.000 0.000 0.261 114 T C 0.284 175.078 174.700 0.157 0.000 0.931 114 T CA 0.254 62.410 62.100 0.095 0.000 0.949 114 T CB 0.226 69.131 68.868 0.062 0.000 1.229 114 T HN 0.671 nan 8.240 nan 0.000 0.504 115 H N 1.153 120.212 119.070 -0.019 0.000 3.046 115 H HA 0.507 5.063 4.556 0.000 0.000 0.363 115 H C -3.312 171.699 175.328 -0.528 0.000 1.203 115 H CA -1.594 54.337 56.048 -0.195 0.000 1.169 115 H CB 2.308 32.033 29.762 -0.062 0.000 1.851 115 H HN -0.041 nan 8.280 nan 0.000 0.546 116 P HA 0.166 nan 4.420 nan 0.000 0.270 116 P C 0.618 177.730 177.300 -0.312 0.000 1.223 116 P CA 2.063 64.812 63.100 -0.585 0.000 0.785 116 P CB 0.501 31.746 31.700 -0.758 0.000 0.923 117 G N -0.508 108.147 108.800 -0.242 0.000 2.234 117 G HA2 -0.157 3.803 3.960 0.000 0.000 0.235 117 G HA3 -0.157 3.803 3.960 0.000 0.000 0.235 117 G C 0.238 175.113 174.900 -0.042 0.000 0.997 117 G CA 0.370 45.404 45.100 -0.110 0.000 0.623 117 G HN 0.926 nan 8.290 nan 0.000 0.514 118 H N -0.992 118.096 119.070 0.030 0.000 3.038 118 H HA 0.802 5.358 4.556 -0.000 0.000 0.289 118 H C 0.074 175.411 175.328 0.015 0.000 1.510 118 H CA 0.027 56.089 56.048 0.024 0.000 1.227 118 H CB 1.190 30.973 29.762 0.035 0.000 1.880 118 H HN 0.577 nan 8.280 nan 0.000 0.594 119 T N -2.906 111.809 114.554 0.267 0.000 2.883 119 T HA 0.179 4.529 4.350 0.000 0.000 0.284 119 T C 1.251 176.042 174.700 0.151 0.000 1.041 119 T CA -0.079 62.114 62.100 0.155 0.000 1.007 119 T CB 1.220 70.138 68.868 0.084 0.000 1.220 119 T HN 0.754 nan 8.240 nan 0.000 0.552 120 T N -1.436 113.177 114.554 0.099 0.000 2.897 120 T HA -0.123 4.227 4.350 0.000 0.000 0.271 120 T C 1.153 175.888 174.700 0.059 0.000 1.084 120 T CA 1.374 63.523 62.100 0.082 0.000 1.123 120 T CB -0.732 68.174 68.868 0.063 0.000 0.865 120 T HN 0.604 nan 8.240 nan 0.000 0.496 121 D N 2.167 122.594 120.400 0.045 0.000 2.117 121 D HA -0.006 4.634 4.640 0.000 0.000 0.197 121 D C 2.495 178.793 176.300 -0.004 0.000 0.987 121 D CA 1.508 55.522 54.000 0.023 0.000 0.829 121 D CB -0.644 40.167 40.800 0.019 0.000 0.961 121 D HN 0.590 nan 8.370 nan 0.000 0.460 122 A N 0.806 123.610 122.820 -0.027 0.000 1.933 122 A HA -0.121 4.199 4.320 0.000 0.000 0.218 122 A C 2.571 180.088 177.584 -0.111 0.000 1.175 122 A CA 1.113 53.077 52.037 -0.122 0.000 0.628 122 A CB -0.722 18.116 19.000 -0.271 0.000 0.814 122 A HN 0.136 nan 8.150 nan 0.000 0.444 123 V N -0.096 119.802 119.914 -0.027 0.000 2.261 123 V HA -0.274 3.846 4.120 0.000 0.000 0.246 123 V C 3.075 179.252 176.094 0.137 0.000 1.047 123 V CA 2.068 64.436 62.300 0.113 0.000 1.015 123 V CB -1.284 30.617 31.823 0.130 0.000 0.642 123 V HN 0.615 nan 8.190 nan 0.000 0.446 124 A N -0.152 122.713 122.820 0.075 0.000 1.902 124 A HA -0.117 4.203 4.320 0.000 0.000 0.217 124 A C 2.423 180.012 177.584 0.008 0.000 1.181 124 A CA 2.151 54.223 52.037 0.059 0.000 0.623 124 A CB -0.803 18.222 19.000 0.042 0.000 0.818 124 A HN 0.582 nan 8.150 nan 0.000 0.443 125 A N -0.210 122.595 122.820 -0.025 0.000 1.858 125 A HA -0.071 4.249 4.320 0.000 0.000 0.216 125 A C 2.148 179.670 177.584 -0.103 0.000 1.190 125 A CA 1.582 53.583 52.037 -0.060 0.000 0.617 125 A CB -0.668 18.293 19.000 -0.065 0.000 0.827 125 A HN 0.469 nan 8.150 nan 0.000 0.443 126 L N -0.522 120.607 121.223 -0.157 0.000 2.201 126 L HA -0.109 4.231 4.340 0.000 0.000 0.212 126 L C 2.509 179.082 176.870 -0.495 0.000 1.105 126 L CA 0.522 55.154 54.840 -0.347 0.000 0.775 126 L CB -0.332 41.461 42.059 -0.444 0.000 0.913 126 L HN 0.434 nan 8.230 nan 0.000 0.440 127 L N -0.131 120.957 121.223 -0.226 0.000 2.072 127 L HA -0.104 4.236 4.340 0.000 0.000 0.205 127 L C 2.676 179.570 176.870 0.039 0.000 1.079 127 L CA 1.821 56.655 54.840 -0.010 0.000 0.752 127 L CB -0.678 41.517 42.059 0.226 0.000 0.906 127 L HN 0.237 nan 8.230 nan 0.000 0.436 128 A N -0.081 122.737 122.820 -0.005 0.000 1.883 128 A HA -0.285 4.035 4.320 0.000 0.000 0.217 128 A C 2.221 179.793 177.584 -0.021 0.000 1.186 128 A CA 1.900 53.929 52.037 -0.013 0.000 0.624 128 A CB -0.639 18.334 19.000 -0.045 0.000 0.822 128 A HN 0.610 nan 8.150 nan 0.000 0.444 129 E N -1.410 118.758 120.200 -0.055 0.000 2.051 129 E HA -0.206 4.144 4.350 0.000 0.000 0.192 129 E C 1.826 178.401 176.600 -0.041 0.000 0.991 129 E CA 1.349 57.711 56.400 -0.063 0.000 0.799 129 E CB -0.281 29.364 29.700 -0.093 0.000 0.748 129 E HN 0.584 nan 8.360 nan 0.000 0.449 130 F N 1.145 120.978 119.950 -0.195 0.000 2.134 130 F HA -0.103 4.424 4.527 0.000 0.000 0.299 130 F C 1.827 177.615 175.800 -0.019 0.000 1.097 130 F CA 1.293 59.207 58.000 -0.143 0.000 1.264 130 F CB 0.012 38.874 39.000 -0.229 0.000 1.001 130 F HN -0.000 nan 8.300 nan 0.000 0.479 131 L N 0.158 121.455 121.223 0.124 0.000 2.599 131 L HA 0.001 4.341 4.340 0.000 0.000 0.230 131 L C 0.779 177.652 176.870 0.007 0.000 1.141 131 L CA 0.412 55.310 54.840 0.097 0.000 0.877 131 L CB -0.600 41.574 42.059 0.192 0.000 1.009 131 L HN 0.087 nan 8.230 nan 0.000 0.447 132 K N -0.014 120.364 120.400 -0.036 0.000 3.071 132 K HA -0.185 4.135 4.320 0.000 0.000 0.265 132 K C 0.419 177.006 176.600 -0.021 0.000 1.060 132 K CA 0.270 56.532 56.287 -0.041 0.000 0.767 132 K CB -1.501 30.968 32.500 -0.052 0.000 1.241 132 K HN 0.386 nan 8.250 nan 0.000 0.486 133 A N 0.860 123.672 122.820 -0.015 0.000 2.520 133 A HA 0.001 4.322 4.320 0.000 0.000 0.235 133 A C 1.141 178.699 177.584 -0.045 0.000 1.065 133 A CA 0.215 52.238 52.037 -0.024 0.000 0.764 133 A CB 0.266 19.245 19.000 -0.034 0.000 1.002 133 A HN 0.297 nan 8.150 nan 0.000 0.502 134 D N 0.185 120.555 120.400 -0.051 0.000 2.194 134 D HA 0.062 4.702 4.640 0.000 0.000 0.204 134 D C 0.341 176.588 176.300 -0.088 0.000 0.964 134 D CA 1.010 54.975 54.000 -0.058 0.000 0.846 134 D CB 0.191 40.962 40.800 -0.048 0.000 0.962 134 D HN 0.389 nan 8.370 nan 0.000 0.490 135 L N 0.676 121.823 121.223 -0.127 0.000 2.409 135 L HA 0.393 4.733 4.340 0.000 0.000 0.262 135 L C -1.880 174.861 176.870 -0.216 0.000 0.992 135 L CA -0.910 53.827 54.840 -0.171 0.000 0.817 135 L CB 2.855 44.781 42.059 -0.222 0.000 1.350 135 L HN -0.162 nan 8.230 nan 0.000 0.411 136 L N 4.550 125.652 121.223 -0.202 0.000 2.372 136 L HA 0.560 4.900 4.340 0.000 0.000 0.274 136 L C -1.347 175.384 176.870 -0.231 0.000 0.988 136 L CA -0.258 54.459 54.840 -0.206 0.000 0.833 136 L CB 1.800 43.786 42.059 -0.121 0.000 1.236 136 L HN 0.255 nan 8.230 nan 0.000 0.410 137 V N 6.065 125.782 119.914 -0.327 0.000 2.347 137 V HA 0.448 4.568 4.120 0.000 0.000 0.280 137 V C -0.282 175.766 176.094 -0.076 0.000 1.021 137 V CA -0.627 61.529 62.300 -0.240 0.000 0.847 137 V CB 1.675 33.288 31.823 -0.350 0.000 0.990 137 V HN 0.510 nan 8.190 nan 0.000 0.444 138 V N 7.127 127.016 119.914 -0.043 0.000 2.333 138 V HA 0.434 4.554 4.120 0.000 0.000 0.274 138 V C 0.007 176.122 176.094 0.034 0.000 1.028 138 V CA -0.236 62.068 62.300 0.007 0.000 0.851 138 V CB 1.316 33.135 31.823 -0.007 0.000 1.000 138 V HN 0.679 nan 8.190 nan 0.000 0.456 139 I N 4.976 125.593 120.570 0.079 0.000 2.307 139 I HA 0.365 4.535 4.170 0.000 0.000 0.287 139 I C 0.506 176.663 176.117 0.068 0.000 1.054 139 I CA 0.321 61.677 61.300 0.093 0.000 1.218 139 I CB 1.402 39.498 38.000 0.160 0.000 1.398 139 I HN 0.604 nan 8.210 nan 0.000 0.475 140 T N 2.911 117.490 114.554 0.042 0.000 2.804 140 T HA 0.245 4.595 4.350 0.000 0.000 0.272 140 T C 1.042 175.743 174.700 0.003 0.000 0.986 140 T CA -0.630 61.484 62.100 0.023 0.000 0.999 140 T CB 1.091 69.972 68.868 0.021 0.000 1.307 140 T HN 0.752 nan 8.240 nan 0.000 0.586 141 N N -0.059 118.634 118.700 -0.011 0.000 2.412 141 N HA 0.117 4.857 4.740 0.000 0.000 0.184 141 N C 0.372 175.865 175.510 -0.029 0.000 1.101 141 N CA -0.283 52.748 53.050 -0.031 0.000 0.881 141 N CB 0.434 38.898 38.487 -0.038 0.000 0.969 141 N HN 0.210 nan 8.380 nan 0.000 0.459 142 V N 0.720 120.626 119.914 -0.013 0.000 2.732 142 V HA 0.048 4.168 4.120 0.000 0.000 0.310 142 V C 0.848 176.961 176.094 0.033 0.000 1.053 142 V CA -0.566 61.722 62.300 -0.020 0.000 0.957 142 V CB 1.612 33.421 31.823 -0.024 0.000 1.018 142 V HN 0.123 nan 8.190 nan 0.000 0.452 143 D N 3.016 123.446 120.400 0.049 0.000 2.190 143 D HA 0.036 4.676 4.640 0.000 0.000 0.200 143 D C 0.506 176.932 176.300 0.209 0.000 0.992 143 D CA 1.694 55.780 54.000 0.144 0.000 0.854 143 D CB 0.481 41.405 40.800 0.206 0.000 0.936 143 D HN 0.864 nan 8.370 nan 0.000 0.462 144 G N -1.186 107.783 108.800 0.281 0.000 2.392 144 G HA2 0.237 4.197 3.960 0.000 0.000 0.260 144 G HA3 0.237 4.197 3.960 0.000 0.000 0.260 144 G C -1.621 173.435 174.900 0.261 0.000 1.226 144 G CA -0.137 45.091 45.100 0.212 0.000 0.913 144 G HN -0.005 nan 8.290 nan 0.000 0.483 145 V N 1.622 121.625 119.914 0.148 0.000 2.334 145 V HA 0.507 4.627 4.120 0.000 0.000 0.267 145 V C -0.834 175.323 176.094 0.105 0.000 1.040 145 V CA -0.398 61.984 62.300 0.136 0.000 0.866 145 V CB 0.010 31.863 31.823 0.051 0.000 1.019 145 V HN 0.467 nan 8.190 nan 0.000 0.468 146 Y N 2.144 122.450 120.300 0.009 0.000 2.453 146 Y HA 0.302 4.852 4.550 0.000 0.000 0.326 146 Y C 1.833 177.737 175.900 0.006 0.000 1.186 146 Y CA -0.731 57.374 58.100 0.009 0.000 1.200 146 Y CB 1.462 39.927 38.460 0.008 0.000 1.247 146 Y HN 0.682 nan 8.280 nan 0.000 0.482 147 T N -1.200 113.430 114.554 0.126 0.000 3.308 147 T HA 0.544 4.894 4.350 0.000 0.000 0.255 147 T C 0.245 174.997 174.700 0.087 0.000 1.162 147 T CA 0.599 62.744 62.100 0.074 0.000 1.031 147 T CB -0.724 68.168 68.868 0.039 0.000 0.973 147 T HN 0.766 nan 8.240 nan 0.000 0.544 148 A N -0.496 122.400 122.820 0.126 0.000 2.415 148 A HA 0.592 4.912 4.320 0.000 0.000 0.294 148 A C -0.205 177.418 177.584 0.065 0.000 1.019 148 A CA -0.426 51.659 52.037 0.080 0.000 0.603 148 A CB -0.472 18.565 19.000 0.062 0.000 1.382 148 A HN 0.538 nan 8.150 nan 0.000 0.483 156 A N 1.427 124.308 122.820 0.100 0.000 2.918 156 A HA 1.075 5.394 4.320 0.000 0.000 0.217 156 A C 0.855 178.545 177.584 0.176 0.000 1.936 156 A CA 0.531 52.657 52.037 0.147 0.000 0.878 156 A CB -0.060 19.066 19.000 0.209 0.000 1.828 156 A HN 2.068 nan 8.150 nan 0.000 0.716 157 K N -0.537 119.985 120.400 0.205 0.000 2.598 157 K HA 0.576 4.896 4.320 0.000 0.000 0.271 157 K C -1.078 175.294 176.600 -0.379 0.000 0.947 157 K CA -0.059 56.224 56.287 -0.007 0.000 0.854 157 K CB 0.666 33.151 32.500 -0.026 0.000 1.401 157 K HN 0.937 nan 8.250 nan 0.000 0.415 158 K N 2.179 122.136 120.400 -0.738 0.000 2.227 158 K HA 0.599 4.919 4.320 0.000 0.000 0.280 158 K C -0.634 175.745 176.600 -0.368 0.000 1.041 158 K CA -0.568 55.166 56.287 -0.921 0.000 0.905 158 K CB 0.500 32.394 32.500 -1.010 0.000 1.068 158 K HN 0.594 nan 8.250 nan 0.000 0.470 159 I N 6.060 126.480 120.570 -0.249 0.000 2.312 159 I HA 0.049 4.219 4.170 0.000 0.000 0.291 159 I C 1.254 177.320 176.117 -0.086 0.000 1.031 159 I CA -0.636 60.589 61.300 -0.124 0.000 1.293 159 I CB 1.313 39.268 38.000 -0.074 0.000 1.403 159 I HN 0.665 nan 8.210 nan 0.000 0.484 160 K N 5.256 125.615 120.400 -0.068 0.000 1.978 160 K HA -0.024 4.296 4.320 0.000 0.000 0.214 160 K C 0.477 177.070 176.600 -0.012 0.000 1.049 160 K CA 1.606 57.871 56.287 -0.037 0.000 0.939 160 K CB 0.042 32.517 32.500 -0.042 0.000 0.721 160 K HN 0.526 nan 8.250 nan 0.000 0.441 161 K N -0.061 120.328 120.400 -0.019 0.000 2.340 161 K HA 0.470 4.790 4.320 0.000 0.000 0.244 161 K C -0.029 176.562 176.600 -0.014 0.000 0.973 161 K CA -0.541 55.740 56.287 -0.009 0.000 0.828 161 K CB 2.314 34.806 32.500 -0.012 0.000 1.226 161 K HN 0.129 nan 8.250 nan 0.000 0.437 162 M N -1.014 118.581 119.600 -0.009 0.000 2.833 162 M HA 0.465 4.945 4.480 0.000 0.000 0.270 162 M C -1.881 174.413 176.300 -0.010 0.000 1.209 162 M CA -1.121 54.172 55.300 -0.011 0.000 0.826 162 M CB 1.824 34.418 32.600 -0.010 0.000 1.657 162 M HN 0.237 nan 8.290 nan 0.000 0.492 163 K N 0.167 120.561 120.400 -0.010 0.000 2.166 163 K HA 0.515 4.835 4.320 0.000 0.000 0.245 163 K C -2.248 174.345 176.600 -0.011 0.000 0.967 163 K CA -1.804 54.476 56.287 -0.011 0.000 0.863 163 K CB 1.674 34.168 32.500 -0.011 0.000 1.107 163 K HN 0.291 nan 8.250 nan 0.000 0.436 164 P HA -0.244 nan 4.420 nan 0.000 0.217 164 P C 0.392 177.686 177.300 -0.011 0.000 1.158 164 P CA 1.548 64.640 63.100 -0.014 0.000 0.887 164 P CB 0.286 31.976 31.700 -0.017 0.000 0.792 165 E N -0.357 119.837 120.200 -0.010 0.000 2.049 165 E HA -0.237 4.113 4.350 0.000 0.000 0.198 165 E C 2.027 178.623 176.600 -0.006 0.000 1.007 165 E CA 1.524 57.919 56.400 -0.008 0.000 0.809 165 E CB -0.974 28.721 29.700 -0.008 0.000 0.749 165 E HN 0.459 nan 8.360 nan 0.000 0.450 166 E N 0.038 120.234 120.200 -0.006 0.000 2.204 166 E HA -0.192 4.158 4.350 0.000 0.000 0.195 166 E C 1.853 178.452 176.600 -0.001 0.000 0.990 166 E CA 0.571 56.968 56.400 -0.004 0.000 0.821 166 E CB -0.054 29.642 29.700 -0.005 0.000 0.750 166 E HN 0.183 nan 8.360 nan 0.000 0.477 167 L N 0.561 121.782 121.223 -0.002 0.000 2.156 167 L HA -0.054 4.286 4.340 0.000 0.000 0.208 167 L C 1.979 178.850 176.870 0.002 0.000 1.095 167 L CA 1.294 56.135 54.840 0.001 0.000 0.770 167 L CB -0.169 41.888 42.059 -0.003 0.000 0.914 167 L HN 0.231 nan 8.230 nan 0.000 0.439 168 L N -0.922 120.301 121.223 -0.001 0.000 2.141 168 L HA -0.162 4.178 4.340 0.000 0.000 0.209 168 L C 2.427 179.300 176.870 0.004 0.000 1.094 168 L CA 1.093 55.933 54.840 0.001 0.000 0.763 168 L CB -0.427 41.630 42.059 -0.002 0.000 0.908 168 L HN 0.357 nan 8.230 nan 0.000 0.437 169 E N 0.438 120.640 120.200 0.003 0.000 2.015 169 E HA -0.210 4.140 4.350 0.000 0.000 0.191 169 E C 2.276 178.881 176.600 0.009 0.000 0.991 169 E CA 1.214 57.617 56.400 0.005 0.000 0.802 169 E CB -0.145 29.557 29.700 0.004 0.000 0.759 169 E HN 0.405 nan 8.360 nan 0.000 0.447 170 I N 1.374 121.951 120.570 0.011 0.000 2.229 170 I HA -0.216 3.954 4.170 0.000 0.000 0.250 170 I C 1.032 177.160 176.117 0.018 0.000 1.096 170 I CA 0.803 62.113 61.300 0.017 0.000 1.358 170 I CB -0.166 37.846 38.000 0.021 0.000 1.047 170 I HN -0.068 nan 8.210 nan 0.000 0.422 171 V N 1.877 121.800 119.914 0.015 0.000 2.096 171 V HA 0.511 4.631 4.120 0.000 0.000 0.259 171 V C 0.473 176.574 176.094 0.012 0.000 1.420 171 V CA 0.130 62.439 62.300 0.015 0.000 1.336 171 V CB -0.767 31.064 31.823 0.013 0.000 1.394 171 V HN 0.471 nan 8.190 nan 0.000 0.494 183 V N 0.162 120.087 119.914 0.018 0.000 0.514 183 V HA -0.264 3.856 4.120 0.000 0.000 0.092 183 V C 0.474 176.581 176.094 0.022 0.000 2.257 183 V CA 2.820 65.134 62.300 0.023 0.000 3.579 183 V CB -0.832 31.014 31.823 0.039 0.000 0.869 183 V HN 1.393 nan 8.190 nan 0.000 0.908 184 I N 1.065 121.647 120.570 0.020 0.000 2.656 184 I HA 0.431 4.601 4.170 0.000 0.000 0.292 184 I C -0.789 175.338 176.117 0.017 0.000 1.144 184 I CA -0.409 60.901 61.300 0.017 0.000 1.038 184 I CB 1.752 39.760 38.000 0.012 0.000 1.244 184 I HN 0.598 nan 8.210 nan 0.000 0.420 185 D N 7.102 127.514 120.400 0.020 0.000 2.372 185 D HA 0.168 4.808 4.640 0.000 0.000 0.243 185 D C -2.276 174.035 176.300 0.017 0.000 1.121 185 D CA -1.421 52.594 54.000 0.024 0.000 0.898 185 D CB 1.381 42.204 40.800 0.038 0.000 1.202 185 D HN 0.268 nan 8.370 nan 0.000 0.428 186 P HA -0.190 nan 4.420 nan 0.000 0.215 186 P C 1.862 179.167 177.300 0.008 0.000 1.163 186 P CA 0.809 63.917 63.100 0.013 0.000 0.894 186 P CB 0.149 31.859 31.700 0.017 0.000 0.791 187 L N -1.095 120.137 121.223 0.015 0.000 2.013 187 L HA -0.265 4.075 4.340 0.000 0.000 0.212 187 L C 2.189 179.042 176.870 -0.027 0.000 1.073 187 L CA 2.098 56.938 54.840 0.001 0.000 0.753 187 L CB -0.913 41.158 42.059 0.019 0.000 0.890 187 L HN -0.029 nan 8.230 nan 0.000 0.432 188 A N -0.467 122.338 122.820 -0.025 0.000 1.902 188 A HA -0.189 4.131 4.320 0.000 0.000 0.217 188 A C 2.399 179.965 177.584 -0.029 0.000 1.181 188 A CA 1.719 53.735 52.037 -0.036 0.000 0.623 188 A CB -0.755 18.232 19.000 -0.021 0.000 0.818 188 A HN 0.570 nan 8.150 nan 0.000 0.443 189 A N -0.335 122.476 122.820 -0.016 0.000 1.969 189 A HA -0.129 4.191 4.320 0.000 0.000 0.218 189 A C 2.097 179.670 177.584 -0.018 0.000 1.169 189 A CA 1.947 53.975 52.037 -0.014 0.000 0.635 189 A CB -0.391 18.606 19.000 -0.005 0.000 0.810 189 A HN 0.579 nan 8.150 nan 0.000 0.445 190 K N -0.326 120.063 120.400 -0.019 0.000 2.057 190 K HA -0.081 4.239 4.320 0.000 0.000 0.206 190 K C 1.673 178.255 176.600 -0.031 0.000 1.050 190 K CA 1.397 57.672 56.287 -0.020 0.000 0.935 190 K CB -0.189 32.301 32.500 -0.016 0.000 0.715 190 K HN 0.342 nan 8.250 nan 0.000 0.439 191 I N 1.542 122.087 120.570 -0.042 0.000 2.252 191 I HA -0.235 3.935 4.170 0.000 0.000 0.245 191 I C 2.248 178.336 176.117 -0.050 0.000 1.102 191 I CA 1.305 62.572 61.300 -0.055 0.000 1.385 191 I CB -0.865 37.089 38.000 -0.077 0.000 1.064 191 I HN 0.245 nan 8.210 nan 0.000 0.414 192 I N 0.913 121.458 120.570 -0.043 0.000 2.226 192 I HA -0.253 3.917 4.170 0.000 0.000 0.245 192 I C 2.740 178.837 176.117 -0.034 0.000 1.100 192 I CA 1.337 62.613 61.300 -0.040 0.000 1.374 192 I CB -0.400 37.579 38.000 -0.034 0.000 1.057 192 I HN 0.123 nan 8.210 nan 0.000 0.413 193 A N 1.393 124.196 122.820 -0.028 0.000 1.854 193 A HA -0.210 4.110 4.320 0.000 0.000 0.214 193 A C 2.460 180.029 177.584 -0.026 0.000 1.192 193 A CA 1.576 53.599 52.037 -0.024 0.000 0.611 193 A CB -0.723 18.266 19.000 -0.018 0.000 0.832 193 A HN 0.422 nan 8.150 nan 0.000 0.442 194 R N -0.778 119.706 120.500 -0.027 0.000 2.133 194 R HA -0.180 4.160 4.340 0.000 0.000 0.247 194 R C 1.400 177.682 176.300 -0.031 0.000 1.151 194 R CA 2.340 58.423 56.100 -0.028 0.000 0.971 194 R CB -0.847 29.435 30.300 -0.031 0.000 0.866 194 R HN 0.382 nan 8.270 nan 0.000 0.447 195 T N -1.257 113.275 114.554 -0.037 0.000 3.015 195 T HA 0.216 4.566 4.350 0.000 0.000 0.250 195 T C 0.698 175.376 174.700 -0.036 0.000 1.057 195 T CA 0.696 62.773 62.100 -0.039 0.000 1.066 195 T CB 0.502 69.341 68.868 -0.048 0.000 0.959 195 T HN 0.627 nan 8.240 nan 0.000 0.488 196 G N 2.352 111.131 108.800 -0.035 0.000 2.212 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.255 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.255 196 G C -0.010 174.868 174.900 -0.037 0.000 1.062 196 G CA -0.375 44.706 45.100 -0.032 0.000 0.815 196 G HN 0.573 nan 8.290 nan 0.000 0.497 197 I N 0.497 121.042 120.570 -0.042 0.000 2.505 197 I HA 0.122 4.292 4.170 0.000 0.000 0.287 197 I C 1.169 177.256 176.117 -0.050 0.000 1.104 197 I CA -0.134 61.137 61.300 -0.049 0.000 1.387 197 I CB 0.843 38.810 38.000 -0.055 0.000 1.404 197 I HN 0.184 nan 8.210 nan 0.000 0.528 198 K N 5.833 126.202 120.400 -0.052 0.000 2.419 198 K HA 0.113 4.433 4.320 0.000 0.000 0.282 198 K C -0.642 175.918 176.600 -0.066 0.000 1.056 198 K CA 0.297 56.553 56.287 -0.051 0.000 1.035 198 K CB 0.343 32.812 32.500 -0.052 0.000 0.921 198 K HN 0.594 nan 8.250 nan 0.000 0.472 199 T N 5.355 119.875 114.554 -0.056 0.000 2.841 199 T HA 0.457 4.807 4.350 0.000 0.000 0.283 199 T C -0.316 174.345 174.700 -0.064 0.000 1.000 199 T CA -0.644 61.415 62.100 -0.068 0.000 0.977 199 T CB 0.900 69.735 68.868 -0.055 0.000 0.979 199 T HN 0.462 nan 8.240 nan 0.000 0.446 200 I N 2.581 123.091 120.570 -0.101 0.000 2.406 200 I HA 0.468 4.638 4.170 0.000 0.000 0.290 200 I C -0.737 175.300 176.117 -0.135 0.000 0.999 200 I CA -1.049 60.167 61.300 -0.141 0.000 1.124 200 I CB 1.928 39.787 38.000 -0.235 0.000 1.289 200 I HN 0.275 nan 8.210 nan 0.000 0.441 201 V N 7.470 127.318 119.914 -0.110 0.000 2.350 201 V HA 0.493 4.613 4.120 0.000 0.000 0.285 201 V C 0.012 176.072 176.094 -0.058 0.000 1.014 201 V CA -0.423 61.844 62.300 -0.056 0.000 0.831 201 V CB 1.133 32.953 31.823 -0.006 0.000 1.000 201 V HN 0.540 nan 8.190 nan 0.000 0.433 202 I N 1.691 122.234 120.570 -0.046 0.000 3.108 202 I HA 1.031 5.201 4.170 0.000 0.000 0.312 202 I C 0.467 176.607 176.117 0.039 0.000 1.095 202 I CA -0.838 60.456 61.300 -0.011 0.000 1.000 202 I CB 2.280 40.253 38.000 -0.045 0.000 1.229 202 I HN 0.534 nan 8.210 nan 0.000 0.454 203 G N 0.973 109.808 108.800 0.058 0.000 2.613 203 G HA2 0.285 4.245 3.960 0.000 0.000 0.303 203 G HA3 0.285 4.245 3.960 0.000 0.000 0.303 203 G C 0.218 175.154 174.900 0.061 0.000 1.312 203 G CA -0.699 44.431 45.100 0.050 0.000 1.036 203 G HN 0.886 nan 8.290 nan 0.000 0.513 204 K N -0.853 119.558 120.400 0.018 0.000 2.160 204 K HA -0.155 4.165 4.320 0.000 0.000 0.206 204 K C 2.122 178.775 176.600 0.089 0.000 1.047 204 K CA 1.890 58.178 56.287 0.001 0.000 0.930 204 K CB 0.005 32.403 32.500 -0.169 0.000 0.720 204 K HN 0.462 nan 8.250 nan 0.000 0.450 205 E N 1.350 121.592 120.200 0.069 0.000 2.017 205 E HA -0.190 4.160 4.350 0.000 0.000 0.193 205 E C 1.374 178.045 176.600 0.118 0.000 0.997 205 E CA 1.983 58.436 56.400 0.089 0.000 0.804 205 E CB -0.268 29.473 29.700 0.069 0.000 0.757 205 E HN 0.268 nan 8.360 nan 0.000 0.448 206 D N -0.487 119.982 120.400 0.115 0.000 2.264 206 D HA -0.035 4.605 4.640 0.000 0.000 0.208 206 D C 1.458 177.842 176.300 0.140 0.000 0.966 206 D CA 1.133 55.208 54.000 0.125 0.000 0.864 206 D CB -0.298 40.575 40.800 0.121 0.000 0.933 206 D HN 0.301 nan 8.370 nan 0.000 0.499 207 A N 0.475 123.396 122.820 0.168 0.000 2.172 207 A HA -0.139 4.181 4.320 0.000 0.000 0.216 207 A C 1.825 179.513 177.584 0.172 0.000 1.154 207 A CA 0.796 52.952 52.037 0.199 0.000 0.701 207 A CB -0.303 18.886 19.000 0.315 0.000 0.789 207 A HN 0.112 nan 8.150 nan 0.000 0.465 208 K N -0.423 120.086 120.400 0.182 0.000 2.525 208 K HA -0.026 4.294 4.320 0.000 0.000 0.192 208 K C -0.220 176.437 176.600 0.094 0.000 1.029 208 K CA 0.636 57.005 56.287 0.137 0.000 1.029 208 K CB 0.187 32.777 32.500 0.151 0.000 0.814 208 K HN 0.315 nan 8.250 nan 0.000 0.503 209 D N 0.294 120.758 120.400 0.106 0.000 2.823 209 D HA 0.068 4.708 4.640 0.000 0.000 0.255 209 D C 0.686 177.072 176.300 0.142 0.000 1.257 209 D CA -0.056 54.017 54.000 0.120 0.000 0.803 209 D CB 0.147 41.021 40.800 0.125 0.000 1.384 209 D HN -0.052 nan 8.370 nan 0.000 0.541 210 L N 0.655 121.951 121.223 0.123 0.000 2.042 210 L HA -0.124 4.216 4.340 0.000 0.000 0.210 210 L C 2.227 179.212 176.870 0.191 0.000 1.076 210 L CA 0.943 55.871 54.840 0.146 0.000 0.749 210 L CB -0.410 41.674 42.059 0.043 0.000 0.893 210 L HN 0.280 nan 8.230 nan 0.000 0.432 211 F N 1.192 121.170 119.950 0.047 0.000 2.147 211 F HA -0.342 4.185 4.527 -0.000 0.000 0.301 211 F C 2.803 178.648 175.800 0.075 0.000 1.084 211 F CA 2.282 60.317 58.000 0.059 0.000 1.268 211 F CB -0.373 38.648 39.000 0.036 0.000 1.009 211 F HN -0.011 nan 8.300 nan 0.000 0.486 212 R N -0.628 119.962 120.500 0.150 0.000 2.156 212 R HA 0.148 4.488 4.340 0.000 0.000 0.207 212 R C 2.148 178.491 176.300 0.071 0.000 1.040 212 R CA 1.063 57.211 56.100 0.080 0.000 1.013 212 R CB -1.620 28.754 30.300 0.123 0.000 0.931 212 R HN 0.231 nan 8.270 nan 0.000 0.465 213 V N 2.297 122.280 119.914 0.115 0.000 2.332 213 V HA -0.249 3.871 4.120 0.000 0.000 0.248 213 V C 2.512 178.669 176.094 0.104 0.000 1.055 213 V CA 2.124 64.514 62.300 0.149 0.000 1.038 213 V CB -0.602 31.295 31.823 0.123 0.000 0.651 213 V HN 0.743 nan 8.190 nan 0.000 0.450 214 I N -2.339 118.245 120.570 0.025 0.000 3.456 214 I HA -0.035 4.135 4.170 0.000 0.000 0.291 214 I C 1.370 177.434 176.117 -0.088 0.000 1.307 214 I CA 1.301 62.562 61.300 -0.064 0.000 1.333 214 I CB -0.513 37.405 38.000 -0.137 0.000 1.032 214 I HN 0.198 nan 8.210 nan 0.000 0.506 215 K N 1.126 121.502 120.400 -0.041 0.000 2.506 215 K HA 0.372 4.692 4.320 0.000 0.000 0.204 215 K C 1.094 177.689 176.600 -0.009 0.000 1.045 215 K CA 0.384 56.643 56.287 -0.047 0.000 1.074 215 K CB 1.081 33.535 32.500 -0.076 0.000 0.842 215 K HN 0.484 nan 8.250 nan 0.000 0.514 216 G N 1.836 110.662 108.800 0.043 0.000 2.268 216 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 216 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 216 G C -0.052 174.779 174.900 -0.115 0.000 1.010 216 G CA 0.280 45.374 45.100 -0.010 0.000 0.618 216 G HN 0.432 nan 8.290 nan 0.000 0.516 217 D N 1.630 122.020 120.400 -0.017 0.000 2.416 217 D HA 0.504 5.144 4.640 0.000 0.000 0.240 217 D C 0.353 176.692 176.300 0.065 0.000 1.250 217 D CA 0.363 54.350 54.000 -0.021 0.000 0.967 217 D CB -0.567 40.247 40.800 0.022 0.000 1.059 217 D HN 0.888 nan 8.370 nan 0.000 0.512 218 H N -0.332 118.750 119.070 0.020 0.000 3.005 218 H HA 0.385 4.941 4.556 -0.000 0.000 0.311 218 H C -1.242 174.099 175.328 0.023 0.000 1.366 218 H CA -1.026 55.040 56.048 0.030 0.000 1.210 218 H CB 0.398 30.180 29.762 0.034 0.000 1.894 218 H HN -0.021 nan 8.280 nan 0.000 0.520 219 N N 0.654 119.490 118.700 0.227 0.000 2.538 219 N HA 0.264 5.004 4.740 0.000 0.000 0.291 219 N C 0.139 175.782 175.510 0.222 0.000 1.323 219 N CA 0.529 53.666 53.050 0.144 0.000 0.934 219 N CB 1.389 39.926 38.487 0.084 0.000 1.255 219 N HN 0.796 nan 8.380 nan 0.000 0.509 220 G N -0.427 108.651 108.800 0.464 0.000 3.019 220 G HA2 0.424 4.384 3.960 0.000 0.000 0.152 220 G HA3 0.424 4.384 3.960 0.000 0.000 0.152 220 G C -0.470 174.554 174.900 0.207 0.000 1.320 220 G CA 0.004 45.242 45.100 0.229 0.000 1.013 220 G HN 0.066 nan 8.290 nan 0.000 0.593 221 T N 0.165 114.790 114.554 0.118 0.000 2.863 221 T HA 0.585 4.935 4.350 0.000 0.000 0.285 221 T C -0.834 173.919 174.700 0.087 0.000 1.009 221 T CA -0.158 61.996 62.100 0.090 0.000 0.989 221 T CB 1.716 70.603 68.868 0.031 0.000 1.004 221 T HN 0.312 nan 8.240 nan 0.000 0.455 222 T N 3.466 118.073 114.554 0.089 0.000 2.821 222 T HA 0.490 4.840 4.350 0.000 0.000 0.307 222 T C 0.044 174.756 174.700 0.019 0.000 1.034 222 T CA -0.426 61.712 62.100 0.063 0.000 0.953 222 T CB -0.084 68.838 68.868 0.089 0.000 0.968 222 T HN 0.405 nan 8.240 nan 0.000 0.462 223 I N 3.525 124.095 120.570 0.000 0.000 2.315 223 I HA 0.516 4.686 4.170 0.000 0.000 0.291 223 I C 0.324 176.432 176.117 -0.015 0.000 1.006 223 I CA -0.382 60.913 61.300 -0.009 0.000 1.265 223 I CB 0.904 38.896 38.000 -0.013 0.000 1.387 223 I HN 0.579 nan 8.210 nan 0.000 0.475 224 E N 8.057 128.249 120.200 -0.014 0.000 2.375 224 E HA 0.480 4.830 4.350 0.000 0.000 0.280 224 E C -2.760 173.830 176.600 -0.017 0.000 0.972 224 E CA -1.729 54.660 56.400 -0.018 0.000 0.782 224 E CB 2.534 32.224 29.700 -0.016 0.000 1.229 224 E HN 0.170 nan 8.360 nan 0.000 0.439 999 H N 0.000 119.038 119.070 -0.053 0.000 2.539 999 H HA 0.000 4.556 4.556 0.000 0.000 0.296 999 H CA 0.000 56.072 56.048 0.040 0.000 1.023 999 H CB 0.000 29.777 29.762 0.025 0.000 1.292 999 H HN 0.000 nan 8.280 nan 0.000 0.496