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 1hfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE SRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 G N 0.700 109.485 108.800 -0.026 0.000 3.392 2 G HA2 0.549 4.500 3.960 -0.014 0.000 0.188 2 G HA3 0.549 4.500 3.960 -0.014 0.000 0.188 2 G C -0.240 174.641 174.900 -0.031 0.000 1.485 2 G CA 0.285 45.375 45.100 -0.018 0.000 0.943 2 G HN 0.519 nan 8.290 nan 0.000 0.627 3 S N -0.404 115.261 115.700 -0.059 0.000 2.565 3 S HA 0.459 4.920 4.470 -0.014 0.000 0.274 3 S C -0.739 173.737 174.600 -0.207 0.000 1.309 3 S CA -0.248 57.891 58.200 -0.102 0.000 1.043 3 S CB 1.199 64.327 63.200 -0.120 0.000 0.939 3 S HN 0.411 nan 8.310 nan 0.000 0.504 4 L N 5.103 126.205 121.223 -0.202 0.000 2.305 4 L HA 0.554 4.885 4.340 -0.014 0.000 0.284 4 L C -0.847 175.855 176.870 -0.280 0.000 1.013 4 L CA -0.072 54.627 54.840 -0.236 0.000 0.819 4 L CB 0.712 42.678 42.059 -0.155 0.000 1.227 4 L HN 0.547 nan 8.230 nan 0.000 0.417 5 N N 3.728 122.184 118.700 -0.407 0.000 2.262 5 N HA 0.554 5.286 4.740 -0.014 0.000 0.295 5 N C -1.523 173.937 175.510 -0.083 0.000 1.161 5 N CA -0.439 52.383 53.050 -0.381 0.000 0.767 5 N CB 1.967 39.774 38.487 -1.133 0.000 1.499 5 N HN 0.480 nan 8.380 nan 0.000 0.476 6 C N 1.064 120.471 119.300 0.177 0.000 2.456 6 C HA 0.693 5.144 4.460 -0.014 0.000 0.325 6 C C 0.344 175.635 174.990 0.502 0.000 1.217 6 C CA -0.770 58.474 59.018 0.377 0.000 1.687 6 C CB 0.364 28.354 27.740 0.417 0.000 2.270 6 C HN 0.712 nan 8.230 nan 0.000 0.499 7 I N 2.477 123.387 120.570 0.567 0.000 2.534 7 I HA 0.786 4.947 4.170 -0.014 0.000 0.288 7 I C -1.367 175.001 176.117 0.419 0.000 1.077 7 I CA -0.191 61.410 61.300 0.501 0.000 1.051 7 I CB 1.386 39.627 38.000 0.402 0.000 1.234 7 I HN 0.555 nan 8.210 nan 0.000 0.425 8 V N 6.521 126.561 119.914 0.210 0.000 3.077 8 V HA 0.840 4.951 4.120 -0.014 0.000 0.299 8 V C -1.247 174.864 176.094 0.029 0.000 1.276 8 V CA -0.181 62.143 62.300 0.039 0.000 0.993 8 V CB 2.153 33.618 31.823 -0.597 0.000 1.076 8 V HN 0.860 nan 8.190 nan 0.000 0.434 9 A N 4.710 127.587 122.820 0.096 0.000 2.288 9 A HA 0.857 5.169 4.320 -0.014 0.000 0.320 9 A C -0.946 176.701 177.584 0.106 0.000 1.217 9 A CA -0.407 51.683 52.037 0.087 0.000 0.840 9 A CB 1.482 20.563 19.000 0.135 0.000 1.179 9 A HN 1.507 nan 8.150 nan 0.000 0.504 10 V N 3.136 123.035 119.914 -0.025 0.000 2.735 10 V HA 0.680 4.792 4.120 -0.014 0.000 0.310 10 V C 0.467 176.533 176.094 -0.046 0.000 1.061 10 V CA 0.105 62.433 62.300 0.047 0.000 0.913 10 V CB 2.266 34.064 31.823 -0.041 0.000 1.005 10 V HN 1.343 nan 8.190 nan 0.000 0.428 11 S N 4.070 119.856 115.700 0.143 0.000 2.655 11 S HA 0.224 4.686 4.470 -0.014 0.000 0.265 11 S C 0.858 175.536 174.600 0.130 0.000 1.240 11 S CA 0.352 58.650 58.200 0.164 0.000 0.986 11 S CB 1.151 64.647 63.200 0.494 0.000 0.985 11 S HN 0.870 nan 8.310 nan 0.000 0.562 12 Q N 0.588 120.454 119.800 0.109 0.000 2.230 12 Q HA -0.096 4.236 4.340 -0.014 0.000 0.202 12 Q C 0.679 176.748 176.000 0.116 0.000 0.963 12 Q CA 1.243 57.091 55.803 0.076 0.000 0.866 12 Q CB -0.280 28.480 28.738 0.036 0.000 0.931 12 Q HN 0.876 nan 8.270 nan 0.000 0.452 13 N N -0.101 118.701 118.700 0.169 0.000 2.346 13 N HA -0.013 4.719 4.740 -0.014 0.000 0.225 13 N C -0.213 175.495 175.510 0.330 0.000 1.144 13 N CA 0.111 53.289 53.050 0.212 0.000 0.837 13 N CB 0.318 38.950 38.487 0.243 0.000 1.069 13 N HN 0.157 nan 8.380 nan 0.000 0.487 14 M N -1.204 118.577 119.600 0.301 0.000 2.653 14 M HA -0.120 4.352 4.480 -0.014 0.000 0.203 14 M C 0.318 176.889 176.300 0.452 0.000 0.502 14 M CA 0.597 56.111 55.300 0.357 0.000 0.601 14 M CB -2.349 30.462 32.600 0.351 0.000 2.228 14 M HN 0.362 nan 8.290 nan 0.000 0.711 15 G N 0.923 109.915 108.800 0.320 0.000 2.372 15 G HA2 0.608 4.559 3.960 -0.014 0.000 0.283 15 G HA3 0.608 4.559 3.960 -0.014 0.000 0.283 15 G C 0.931 175.904 174.900 0.122 0.000 1.177 15 G CA -0.192 44.918 45.100 0.017 0.000 0.842 15 G HN 0.709 nan 8.290 nan 0.000 0.503 16 I N 0.018 120.549 120.570 -0.065 0.000 4.323 16 I HA 0.561 4.723 4.170 -0.014 0.000 0.328 16 I C 0.657 176.638 176.117 -0.227 0.000 1.310 16 I CA -0.186 61.110 61.300 -0.006 0.000 1.186 16 I CB 1.034 39.137 38.000 0.171 0.000 1.130 16 I HN 0.552 nan 8.210 nan 0.000 0.411 17 G N 1.248 109.873 108.800 -0.292 0.000 2.698 17 G HA2 0.510 4.461 3.960 -0.014 0.000 0.293 17 G HA3 0.510 4.461 3.960 -0.014 0.000 0.293 17 G C -2.067 172.670 174.900 -0.271 0.000 1.437 17 G CA -0.625 44.297 45.100 -0.297 0.000 0.852 17 G HN 0.052 nan 8.290 nan 0.000 0.499 18 K N 1.037 121.292 120.400 -0.241 0.000 2.565 18 K HA 0.273 4.585 4.320 -0.014 0.000 0.249 18 K C -0.253 176.269 176.600 -0.129 0.000 0.958 18 K CA -0.700 55.490 56.287 -0.161 0.000 0.806 18 K CB 0.948 33.366 32.500 -0.137 0.000 1.194 18 K HN 0.531 nan 8.250 nan 0.000 0.434 19 N N 2.347 120.995 118.700 -0.085 0.000 2.714 19 N HA -0.228 4.504 4.740 -0.014 0.000 0.252 19 N C 0.535 175.998 175.510 -0.080 0.000 1.014 19 N CA 1.636 54.645 53.050 -0.070 0.000 0.735 19 N CB -1.131 37.321 38.487 -0.059 0.000 0.924 19 N HN 1.113 nan 8.380 nan 0.000 0.540 20 G N -1.755 106.997 108.800 -0.081 0.000 2.179 20 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.260 20 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.260 20 G C -0.155 174.677 174.900 -0.114 0.000 0.977 20 G CA 0.755 45.811 45.100 -0.074 0.000 0.641 20 G HN 0.659 nan 8.290 nan 0.000 0.533 21 D N -1.373 118.930 120.400 -0.162 0.000 2.744 21 D HA 0.611 5.243 4.640 -0.014 0.000 0.304 21 D C -0.028 176.068 176.300 -0.340 0.000 1.179 21 D CA -0.744 53.123 54.000 -0.222 0.000 1.024 21 D CB 0.901 41.580 40.800 -0.201 0.000 1.453 21 D HN -0.044 nan 8.370 nan 0.000 0.529 22 L N 1.852 122.802 121.223 -0.454 0.000 2.417 22 L HA 0.275 4.606 4.340 -0.014 0.000 0.268 22 L C -1.206 175.133 176.870 -0.885 0.000 1.158 22 L CA -1.308 53.041 54.840 -0.819 0.000 0.819 22 L CB 0.013 41.476 42.059 -0.992 0.000 1.112 22 L HN 0.312 nan 8.230 nan 0.000 0.458 23 P HA -0.069 nan 4.420 nan 0.000 0.226 23 P C -0.861 176.054 177.300 -0.641 0.000 1.153 23 P CA 0.703 63.432 63.100 -0.619 0.000 0.777 23 P CB 0.113 31.617 31.700 -0.328 0.000 0.794 24 W N -0.279 120.641 121.300 -0.634 0.000 2.736 24 W HA 0.665 5.316 4.660 -0.016 0.000 0.355 24 W C -2.704 173.584 176.519 -0.386 0.000 1.102 24 W CA -3.242 53.583 57.345 -0.867 0.000 1.164 24 W CB -1.114 27.494 29.460 -1.420 0.000 1.422 24 W HN -0.347 nan 8.180 nan 0.000 0.572 25 P HA 0.134 nan 4.420 nan 0.000 0.269 25 P C -2.282 175.062 177.300 0.074 0.000 1.215 25 P CA -0.775 62.325 63.100 0.000 0.000 0.780 25 P CB 0.286 32.016 31.700 0.051 0.000 0.898 26 P HA 0.151 nan 4.420 nan 0.000 0.267 26 P C -0.507 176.836 177.300 0.071 0.000 1.205 26 P CA 0.498 63.621 63.100 0.038 0.000 0.765 26 P CB 0.252 31.947 31.700 -0.008 0.000 0.828 27 L N 3.953 125.222 121.223 0.077 0.000 2.313 27 L HA 0.394 4.725 4.340 -0.014 0.000 0.273 27 L C 1.873 178.781 176.870 0.063 0.000 1.028 27 L CA -0.509 54.363 54.840 0.053 0.000 0.871 27 L CB 0.954 42.974 42.059 -0.065 0.000 1.242 27 L HN 0.394 nan 8.230 nan 0.000 0.434 28 R N 1.748 122.293 120.500 0.075 0.000 2.127 28 R HA -0.150 4.182 4.340 -0.014 0.000 0.238 28 R C 1.429 177.797 176.300 0.114 0.000 1.134 28 R CA 1.534 57.681 56.100 0.077 0.000 0.975 28 R CB 0.248 30.585 30.300 0.063 0.000 0.865 28 R HN 0.654 nan 8.270 nan 0.000 0.447 29 N N 0.364 119.160 118.700 0.160 0.000 2.333 29 N HA -0.131 4.600 4.740 -0.014 0.000 0.178 29 N C 1.502 177.189 175.510 0.294 0.000 1.018 29 N CA 0.625 53.810 53.050 0.225 0.000 0.882 29 N CB -0.160 38.480 38.487 0.254 0.000 0.984 29 N HN 0.248 nan 8.380 nan 0.000 0.434 30 E N 1.450 121.785 120.200 0.224 0.000 2.031 30 E HA -0.059 4.282 4.350 -0.014 0.000 0.193 30 E C 1.659 178.400 176.600 0.235 0.000 0.994 30 E CA 0.828 57.319 56.400 0.151 0.000 0.800 30 E CB 0.021 29.554 29.700 -0.278 0.000 0.752 30 E HN 0.163 nan 8.360 nan 0.000 0.447 31 S N 0.709 116.502 115.700 0.154 0.000 2.370 31 S HA -0.146 4.315 4.470 -0.014 0.000 0.226 31 S C 1.974 176.689 174.600 0.191 0.000 1.033 31 S CA 1.198 59.486 58.200 0.147 0.000 1.011 31 S CB -0.234 63.001 63.200 0.060 0.000 0.852 31 S HN 0.268 nan 8.310 nan 0.000 0.457 32 R N -0.168 120.430 120.500 0.162 0.000 2.083 32 R HA -0.151 4.180 4.340 -0.014 0.000 0.237 32 R C 2.291 178.656 176.300 0.109 0.000 1.137 32 R CA 1.819 57.993 56.100 0.124 0.000 0.951 32 R CB -0.571 29.797 30.300 0.112 0.000 0.851 32 R HN 0.535 nan 8.270 nan 0.000 0.434 33 Y N 0.730 121.053 120.300 0.039 0.000 2.181 33 Y HA -0.281 4.260 4.550 -0.015 0.000 0.288 33 Y C 2.047 177.873 175.900 -0.123 0.000 1.146 33 Y CA 1.577 59.636 58.100 -0.069 0.000 1.164 33 Y CB -0.473 37.930 38.460 -0.096 0.000 0.982 33 Y HN 0.051 nan 8.280 nan 0.000 0.515 34 F N 1.363 121.261 119.950 -0.087 0.000 2.134 34 F HA -0.231 4.287 4.527 -0.015 0.000 0.299 34 F C 2.559 178.142 175.800 -0.362 0.000 1.097 34 F CA 2.264 60.105 58.000 -0.264 0.000 1.264 34 F CB -0.809 38.153 39.000 -0.063 0.000 1.001 34 F HN 0.285 nan 8.300 nan 0.000 0.479 35 Q N 0.535 120.238 119.800 -0.161 0.000 2.050 35 Q HA -0.255 4.076 4.340 -0.014 0.000 0.202 35 Q C 2.570 178.340 176.000 -0.384 0.000 0.980 35 Q CA 1.816 57.495 55.803 -0.207 0.000 0.840 35 Q CB -0.425 28.313 28.738 0.000 0.000 0.898 35 Q HN 0.528 nan 8.270 nan 0.000 0.424 36 R N -0.629 119.662 120.500 -0.349 0.000 2.075 36 R HA -0.117 4.215 4.340 -0.014 0.000 0.232 36 R C 2.260 178.247 176.300 -0.521 0.000 1.126 36 R CA 1.540 57.435 56.100 -0.342 0.000 0.963 36 R CB -0.042 30.110 30.300 -0.245 0.000 0.858 36 R HN 0.320 nan 8.270 nan 0.000 0.435 37 M N 0.431 119.539 119.600 -0.820 0.000 2.067 37 M HA -0.115 4.357 4.480 -0.014 0.000 0.260 37 M C 2.453 177.993 176.300 -1.267 0.000 1.069 37 M CA 2.357 57.028 55.300 -1.049 0.000 1.117 37 M CB -1.322 30.417 32.600 -1.434 0.000 1.334 37 M HN 0.315 nan 8.290 nan 0.000 0.407 38 T N -2.997 110.659 114.554 -1.498 0.000 2.904 38 T HA -0.056 4.286 4.350 -0.014 0.000 0.267 38 T C 1.745 176.040 174.700 -0.675 0.000 1.059 38 T CA 1.776 62.987 62.100 -1.481 0.000 1.137 38 T CB -0.725 67.346 68.868 -1.329 0.000 0.879 38 T HN 0.279 nan 8.240 nan 0.000 0.467 39 T N 1.828 116.087 114.554 -0.491 0.000 2.896 39 T HA 0.062 4.403 4.350 -0.014 0.000 0.263 39 T C 0.904 175.511 174.700 -0.156 0.000 1.050 39 T CA 0.800 62.753 62.100 -0.244 0.000 1.140 39 T CB -0.462 68.294 68.868 -0.187 0.000 0.877 39 T HN 0.431 nan 8.240 nan 0.000 0.457 40 T N 3.005 117.449 114.554 -0.183 0.000 2.817 40 T HA 0.250 4.591 4.350 -0.014 0.000 0.295 40 T C 0.042 174.735 174.700 -0.011 0.000 0.958 40 T CA -0.025 62.024 62.100 -0.084 0.000 1.157 40 T CB 0.607 69.417 68.868 -0.097 0.000 0.898 40 T HN 0.129 nan 8.240 nan 0.000 0.536 41 S N 1.943 117.645 115.700 0.005 0.000 2.451 41 S HA 0.311 4.773 4.470 -0.014 0.000 0.301 41 S C 1.463 176.080 174.600 0.029 0.000 1.116 41 S CA -0.786 57.433 58.200 0.032 0.000 1.093 41 S CB 0.753 63.968 63.200 0.025 0.000 1.017 41 S HN 0.723 nan 8.310 nan 0.000 0.482 42 S N 3.635 119.361 115.700 0.043 0.000 2.447 42 S HA 0.066 4.527 4.470 -0.014 0.000 0.233 42 S C 0.654 175.269 174.600 0.026 0.000 1.006 42 S CA 0.180 58.403 58.200 0.038 0.000 0.957 42 S CB -0.279 62.951 63.200 0.050 0.000 0.773 42 S HN 0.480 nan 8.310 nan 0.000 0.507 43 V N 1.667 121.594 119.914 0.022 0.000 2.881 43 V HA 0.361 4.472 4.120 -0.014 0.000 0.316 43 V C -0.168 175.932 176.094 0.011 0.000 1.070 43 V CA -1.079 61.230 62.300 0.015 0.000 0.976 43 V CB 1.920 33.751 31.823 0.014 0.000 1.038 43 V HN 0.257 nan 8.190 nan 0.000 0.446 44 E N 1.691 121.896 120.200 0.008 0.000 2.289 44 E HA 0.395 4.736 4.350 -0.014 0.000 0.278 44 E C 0.947 177.550 176.600 0.004 0.000 1.032 44 E CA 0.727 57.131 56.400 0.005 0.000 0.854 44 E CB 1.177 30.880 29.700 0.004 0.000 1.046 44 E HN 1.075 nan 8.360 nan 0.000 0.409 45 G N 3.334 112.136 108.800 0.003 0.000 2.143 45 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.249 45 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.249 45 G C 0.155 175.057 174.900 0.003 0.000 0.981 45 G CA 0.378 45.479 45.100 0.002 0.000 0.665 45 G HN 0.415 nan 8.290 nan 0.000 0.528 46 K N -0.380 120.023 120.400 0.005 0.000 2.328 46 K HA 0.643 4.955 4.320 -0.014 0.000 0.246 46 K C -0.145 176.461 176.600 0.010 0.000 0.955 46 K CA -0.664 55.628 56.287 0.008 0.000 0.817 46 K CB 1.860 34.366 32.500 0.009 0.000 1.208 46 K HN 0.213 nan 8.250 nan 0.000 0.432 47 Q N 0.949 120.757 119.800 0.014 0.000 2.348 47 Q HA 0.332 4.663 4.340 -0.014 0.000 0.271 47 Q C -0.982 175.041 176.000 0.038 0.000 1.067 47 Q CA -1.031 54.785 55.803 0.021 0.000 0.839 47 Q CB 1.693 30.442 28.738 0.020 0.000 1.354 47 Q HN 0.405 nan 8.270 nan 0.000 0.447 48 N N 1.174 119.908 118.700 0.058 0.000 2.524 48 N HA 0.278 5.010 4.740 -0.014 0.000 0.283 48 N C -1.120 174.455 175.510 0.109 0.000 1.142 48 N CA -0.365 52.752 53.050 0.111 0.000 0.984 48 N CB 0.781 39.378 38.487 0.184 0.000 1.155 48 N HN 0.390 nan 8.380 nan 0.000 0.467 49 L N 2.075 123.366 121.223 0.114 0.000 2.292 49 L HA 0.454 4.786 4.340 -0.014 0.000 0.284 49 L C -0.585 176.378 176.870 0.155 0.000 1.065 49 L CA -0.711 54.190 54.840 0.102 0.000 0.806 49 L CB 1.017 43.096 42.059 0.033 0.000 1.175 49 L HN 0.349 nan 8.230 nan 0.000 0.431 50 V N 3.939 123.947 119.914 0.157 0.000 2.384 50 V HA 0.605 4.716 4.120 -0.014 0.000 0.287 50 V C -0.249 175.933 176.094 0.147 0.000 1.020 50 V CA -0.566 61.841 62.300 0.179 0.000 0.850 50 V CB 1.171 33.098 31.823 0.174 0.000 0.987 50 V HN 0.685 nan 8.190 nan 0.000 0.436 51 I N 7.325 127.972 120.570 0.128 0.000 2.362 51 I HA 0.636 4.797 4.170 -0.014 0.000 0.289 51 I C 0.032 176.189 176.117 0.066 0.000 0.994 51 I CA -0.464 60.880 61.300 0.073 0.000 1.158 51 I CB 1.711 39.731 38.000 0.034 0.000 1.315 51 I HN 0.856 nan 8.210 nan 0.000 0.451 52 M N 4.496 124.125 119.600 0.047 0.000 2.531 52 M HA 0.727 5.198 4.480 -0.014 0.000 0.286 52 M C -0.435 175.868 176.300 0.006 0.000 1.232 52 M CA -0.651 54.667 55.300 0.030 0.000 0.877 52 M CB 2.000 34.656 32.600 0.093 0.000 1.726 52 M HN 0.468 nan 8.290 nan 0.000 0.463 53 G N 1.199 109.994 108.800 -0.008 0.000 2.606 53 G HA2 0.210 4.162 3.960 -0.014 0.000 0.252 53 G HA3 0.210 4.162 3.960 -0.014 0.000 0.252 53 G C 0.194 175.129 174.900 0.059 0.000 1.206 53 G CA -0.480 44.626 45.100 0.010 0.000 0.861 53 G HN 1.038 nan 8.290 nan 0.000 0.561 54 K N 0.025 120.474 120.400 0.082 0.000 2.097 54 K HA -0.088 4.224 4.320 -0.014 0.000 0.206 54 K C 2.200 178.974 176.600 0.290 0.000 1.049 54 K CA 1.461 57.849 56.287 0.169 0.000 0.933 54 K CB -0.088 32.514 32.500 0.169 0.000 0.717 54 K HN 0.494 nan 8.250 nan 0.000 0.442 55 K N -0.171 120.345 120.400 0.193 0.000 2.217 55 K HA -0.069 4.242 4.320 -0.014 0.000 0.202 55 K C 1.605 178.289 176.600 0.139 0.000 1.051 55 K CA 1.511 57.911 56.287 0.189 0.000 0.952 55 K CB 0.107 32.664 32.500 0.095 0.000 0.736 55 K HN 0.103 nan 8.250 nan 0.000 0.453 56 T N 0.801 115.409 114.554 0.090 0.000 2.746 56 T HA -0.192 4.150 4.350 -0.014 0.000 0.267 56 T C 1.176 175.904 174.700 0.046 0.000 1.039 56 T CA 1.225 63.349 62.100 0.040 0.000 1.142 56 T CB -0.347 68.531 68.868 0.015 0.000 0.866 56 T HN 0.484 nan 8.240 nan 0.000 0.444 57 W N 1.338 122.557 121.300 -0.136 0.000 2.317 57 W HA -0.237 4.414 4.660 -0.015 0.000 0.318 57 W C 1.460 177.785 176.519 -0.323 0.000 1.227 57 W CA 1.128 58.309 57.345 -0.273 0.000 1.269 57 W CB -0.604 28.608 29.460 -0.413 0.000 1.155 57 W HN 0.250 nan 8.180 nan 0.000 0.484 58 F N 1.685 121.629 119.950 -0.010 0.000 2.451 58 F HA -0.175 4.343 4.527 -0.014 0.000 0.299 58 F C 2.823 178.528 175.800 -0.159 0.000 1.101 58 F CA 1.755 59.690 58.000 -0.109 0.000 1.436 58 F CB -1.016 38.001 39.000 0.028 0.000 1.074 58 F HN -0.104 nan 8.300 nan 0.000 0.553 59 S N -0.573 115.108 115.700 -0.033 0.000 2.593 59 S HA 0.135 4.597 4.470 -0.014 0.000 0.217 59 S C 0.548 175.034 174.600 -0.190 0.000 0.966 59 S CA -0.179 57.962 58.200 -0.099 0.000 0.914 59 S CB -0.887 62.258 63.200 -0.091 0.000 0.776 59 S HN 0.179 nan 8.310 nan 0.000 0.523 60 I N 3.447 123.844 120.570 -0.289 0.000 2.395 60 I HA 0.319 4.481 4.170 -0.014 0.000 0.289 60 I C -2.293 173.642 176.117 -0.304 0.000 1.023 60 I CA -2.689 58.417 61.300 -0.324 0.000 1.350 60 I CB 0.757 38.501 38.000 -0.427 0.000 1.409 60 I HN 0.018 nan 8.210 nan 0.000 0.507 61 P HA 0.002 nan 4.420 nan 0.000 0.265 61 P C 0.275 177.451 177.300 -0.208 0.000 1.193 61 P CA 0.087 63.081 63.100 -0.176 0.000 0.765 61 P CB 0.531 32.152 31.700 -0.132 0.000 0.823 62 E N 2.556 122.654 120.200 -0.169 0.000 2.130 62 E HA -0.261 4.080 4.350 -0.014 0.000 0.196 62 E C 1.700 178.217 176.600 -0.137 0.000 0.998 62 E CA 1.379 57.682 56.400 -0.162 0.000 0.806 62 E CB -0.088 29.561 29.700 -0.084 0.000 0.738 62 E HN 0.594 nan 8.360 nan 0.000 0.459 63 K N 0.592 120.929 120.400 -0.106 0.000 2.283 63 K HA -0.084 4.228 4.320 -0.014 0.000 0.202 63 K C 0.958 177.505 176.600 -0.088 0.000 1.048 63 K CA 1.079 57.320 56.287 -0.078 0.000 0.948 63 K CB 0.102 32.567 32.500 -0.059 0.000 0.742 63 K HN -0.020 nan 8.250 nan 0.000 0.458 64 N N 1.078 119.702 118.700 -0.126 0.000 2.268 64 N HA 0.057 4.789 4.740 -0.014 0.000 0.204 64 N C -0.499 174.904 175.510 -0.178 0.000 1.124 64 N CA 0.095 53.070 53.050 -0.124 0.000 0.838 64 N CB 0.473 38.884 38.487 -0.127 0.000 0.994 64 N HN 0.174 nan 8.380 nan 0.000 0.489 65 R N 1.632 121.986 120.500 -0.244 0.000 2.294 65 R HA 0.337 4.668 4.340 -0.014 0.000 0.319 65 R C -2.170 174.071 176.300 -0.099 0.000 0.984 65 R CA -1.344 54.540 56.100 -0.361 0.000 0.861 65 R CB 1.290 31.134 30.300 -0.761 0.000 1.104 65 R HN 0.055 nan 8.270 nan 0.000 0.451 66 P HA 0.090 nan 4.420 nan 0.000 0.276 66 P C -0.342 176.990 177.300 0.054 0.000 1.244 66 P CA -0.439 62.725 63.100 0.106 0.000 0.801 66 P CB 0.850 32.591 31.700 0.068 0.000 1.006 67 L N 1.753 123.026 121.223 0.083 0.000 2.584 67 L HA 0.001 4.333 4.340 -0.014 0.000 0.272 67 L C 1.405 178.329 176.870 0.090 0.000 1.195 67 L CA -0.043 54.842 54.840 0.075 0.000 0.920 67 L CB -0.390 41.744 42.059 0.125 0.000 1.173 67 L HN 0.461 nan 8.230 nan 0.000 0.489 68 K N 2.391 122.824 120.400 0.055 0.000 2.401 68 K HA 0.344 4.656 4.320 -0.014 0.000 0.278 68 K C 0.954 177.579 176.600 0.042 0.000 1.018 68 K CA 0.134 56.455 56.287 0.056 0.000 0.981 68 K CB 0.574 33.093 32.500 0.031 0.000 0.933 68 K HN 0.734 nan 8.250 nan 0.000 0.477 69 G N 1.862 110.692 108.800 0.050 0.000 2.162 69 G HA2 -0.309 3.642 3.960 -0.014 0.000 0.260 69 G HA3 -0.309 3.642 3.960 -0.014 0.000 0.260 69 G C -0.344 174.574 174.900 0.031 0.000 0.976 69 G CA 0.339 45.454 45.100 0.026 0.000 0.655 69 G HN 0.662 nan 8.290 nan 0.000 0.533 70 R N -0.802 119.740 120.500 0.071 0.000 2.711 70 R HA 0.687 5.018 4.340 -0.014 0.000 0.284 70 R C 0.099 176.504 176.300 0.174 0.000 0.968 70 R CA -0.994 55.162 56.100 0.093 0.000 0.924 70 R CB 1.513 31.856 30.300 0.071 0.000 1.162 70 R HN 0.192 nan 8.270 nan 0.000 0.465 71 I N 2.268 122.941 120.570 0.173 0.000 2.396 71 I HA 0.097 4.258 4.170 -0.014 0.000 0.289 71 I C -0.039 176.287 176.117 0.349 0.000 1.056 71 I CA 0.104 61.566 61.300 0.271 0.000 1.365 71 I CB 0.518 38.628 38.000 0.183 0.000 1.407 71 I HN 0.374 nan 8.210 nan 0.000 0.509 72 N N 8.216 127.222 118.700 0.510 0.000 2.437 72 N HA 0.417 5.148 4.740 -0.014 0.000 0.259 72 N C -1.032 174.568 175.510 0.151 0.000 0.983 72 N CA -0.509 52.683 53.050 0.237 0.000 0.937 72 N CB 2.167 40.732 38.487 0.130 0.000 1.122 72 N HN 0.440 nan 8.380 nan 0.000 0.499 73 L N 2.909 124.200 121.223 0.113 0.000 2.341 73 L HA 0.559 4.890 4.340 -0.014 0.000 0.278 73 L C -1.118 175.729 176.870 -0.038 0.000 1.005 73 L CA -0.744 54.138 54.840 0.069 0.000 0.818 73 L CB 1.565 43.677 42.059 0.089 0.000 1.259 73 L HN 0.117 nan 8.230 nan 0.000 0.418 74 V N 5.693 125.528 119.914 -0.131 0.000 2.483 74 V HA 0.422 4.534 4.120 -0.014 0.000 0.295 74 V C -0.017 176.021 176.094 -0.093 0.000 1.035 74 V CA -0.538 61.653 62.300 -0.183 0.000 0.896 74 V CB 1.686 33.249 31.823 -0.433 0.000 0.986 74 V HN 0.614 nan 8.190 nan 0.000 0.447 75 L N 3.922 125.113 121.223 -0.054 0.000 2.295 75 L HA 0.795 5.126 4.340 -0.014 0.000 0.285 75 L C 0.046 176.905 176.870 -0.017 0.000 1.035 75 L CA 0.135 54.959 54.840 -0.027 0.000 0.806 75 L CB 1.659 43.710 42.059 -0.015 0.000 1.214 75 L HN 0.764 nan 8.230 nan 0.000 0.426 76 S N 1.947 117.641 115.700 -0.011 0.000 2.578 76 S HA 0.360 4.822 4.470 -0.014 0.000 0.285 76 S C -0.125 174.477 174.600 0.004 0.000 1.126 76 S CA -0.727 57.475 58.200 0.003 0.000 0.878 76 S CB 1.398 64.600 63.200 0.002 0.000 1.091 76 S HN 0.714 nan 8.310 nan 0.000 0.450 77 R N 1.461 121.967 120.500 0.010 0.000 2.290 77 R HA 0.234 4.566 4.340 -0.014 0.000 0.197 77 R C 1.662 177.967 176.300 0.008 0.000 0.913 77 R CA 0.381 56.486 56.100 0.008 0.000 1.040 77 R CB 0.179 30.485 30.300 0.010 0.000 0.992 77 R HN 0.778 nan 8.270 nan 0.000 0.500 78 E N 0.656 120.863 120.200 0.012 0.000 2.166 78 E HA 0.060 4.402 4.350 -0.014 0.000 0.192 78 E C 0.001 176.608 176.600 0.011 0.000 0.967 78 E CA 0.026 56.433 56.400 0.012 0.000 0.840 78 E CB 0.409 30.119 29.700 0.016 0.000 0.795 78 E HN 0.109 nan 8.360 nan 0.000 0.470 79 L N 2.191 123.421 121.223 0.012 0.000 2.416 79 L HA 0.065 4.397 4.340 -0.014 0.000 0.272 79 L C 1.331 178.200 176.870 -0.002 0.000 1.161 79 L CA -0.296 54.550 54.840 0.009 0.000 0.845 79 L CB 0.680 42.743 42.059 0.006 0.000 1.119 79 L HN 0.025 nan 8.230 nan 0.000 0.464 80 K N 2.043 122.441 120.400 -0.002 0.000 2.243 80 K HA 0.032 4.343 4.320 -0.014 0.000 0.201 80 K C 0.297 176.888 176.600 -0.014 0.000 1.051 80 K CA 0.706 56.989 56.287 -0.006 0.000 0.970 80 K CB 0.250 32.748 32.500 -0.003 0.000 0.755 80 K HN 0.765 nan 8.250 nan 0.000 0.465 81 E N 0.352 120.538 120.200 -0.024 0.000 2.413 81 E HA 0.377 4.718 4.350 -0.014 0.000 0.277 81 E C -2.976 173.578 176.600 -0.077 0.000 0.958 81 E CA -2.398 53.977 56.400 -0.043 0.000 0.779 81 E CB 1.743 31.422 29.700 -0.036 0.000 1.278 81 E HN -0.301 nan 8.360 nan 0.000 0.456 82 P HA 0.142 nan 4.420 nan 0.000 0.266 82 P C -2.332 174.833 177.300 -0.226 0.000 1.195 82 P CA -0.711 62.258 63.100 -0.218 0.000 0.768 82 P CB -0.411 31.141 31.700 -0.246 0.000 0.838 83 P HA 0.007 nan 4.420 nan 0.000 0.271 83 P C -0.256 176.983 177.300 -0.101 0.000 1.238 83 P CA -0.156 62.853 63.100 -0.151 0.000 0.794 83 P CB 0.220 31.737 31.700 -0.305 0.000 0.959 84 Q N 0.071 119.925 119.800 0.089 0.000 2.300 84 Q HA 0.291 4.623 4.340 -0.014 0.000 0.280 84 Q C 1.059 177.167 176.000 0.180 0.000 1.033 84 Q CA 0.999 56.861 55.803 0.098 0.000 0.903 84 Q CB -0.575 28.241 28.738 0.131 0.000 1.195 84 Q HN 0.782 nan 8.270 nan 0.000 0.386 85 G N 2.308 111.159 108.800 0.083 0.000 2.268 85 G HA2 -0.320 3.632 3.960 -0.014 0.000 0.240 85 G HA3 -0.320 3.632 3.960 -0.014 0.000 0.240 85 G C 0.170 175.034 174.900 -0.061 0.000 1.010 85 G CA -0.038 45.130 45.100 0.112 0.000 0.618 85 G HN 1.077 nan 8.290 nan 0.000 0.516 86 A N 0.274 122.884 122.820 -0.351 0.000 2.425 86 A HA 0.627 4.938 4.320 -0.014 0.000 0.249 86 A C 1.120 178.395 177.584 -0.515 0.000 1.084 86 A CA 0.669 52.267 52.037 -0.731 0.000 0.781 86 A CB 0.159 18.494 19.000 -1.108 0.000 1.019 86 A HN 0.416 nan 8.150 nan 0.000 0.490 87 H N 1.029 119.966 119.070 -0.222 0.000 2.431 87 H HA 0.235 4.782 4.556 -0.015 0.000 0.295 87 H C -0.500 174.466 175.328 -0.603 0.000 1.038 87 H CA 1.011 56.861 56.048 -0.330 0.000 1.360 87 H CB 0.085 29.753 29.762 -0.157 0.000 1.433 87 H HN 0.604 nan 8.280 nan 0.000 0.536 88 F N -0.465 119.459 119.950 -0.045 0.000 2.626 88 F HA 0.367 4.886 4.527 -0.012 0.000 0.311 88 F C -0.826 174.899 175.800 -0.125 0.000 1.088 88 F CA -1.193 56.773 58.000 -0.057 0.000 0.949 88 F CB 2.260 41.250 39.000 -0.017 0.000 1.322 88 F HN -0.219 nan 8.300 nan 0.000 0.461 89 L N 1.351 122.628 121.223 0.090 0.000 2.385 89 L HA 0.855 5.187 4.340 -0.014 0.000 0.273 89 L C -1.096 175.793 176.870 0.032 0.000 0.990 89 L CA 0.062 54.900 54.840 -0.004 0.000 0.821 89 L CB 1.855 43.879 42.059 -0.058 0.000 1.279 89 L HN 0.496 nan 8.230 nan 0.000 0.412 90 S N 3.767 119.471 115.700 0.007 0.000 2.548 90 S HA 0.557 5.019 4.470 -0.014 0.000 0.286 90 S C 0.457 175.056 174.600 -0.002 0.000 1.098 90 S CA -0.839 57.365 58.200 0.006 0.000 0.930 90 S CB 2.150 65.348 63.200 -0.003 0.000 1.070 90 S HN 0.697 nan 8.310 nan 0.000 0.480 91 R N 0.829 121.331 120.500 0.003 0.000 2.276 91 R HA 0.188 4.519 4.340 -0.014 0.000 0.196 91 R C 0.391 176.695 176.300 0.005 0.000 0.961 91 R CA 0.334 56.437 56.100 0.004 0.000 1.024 91 R CB 0.072 30.376 30.300 0.006 0.000 0.940 91 R HN 0.721 nan 8.270 nan 0.000 0.480 92 S N -1.441 114.262 115.700 0.005 0.000 2.611 92 S HA 0.136 4.597 4.470 -0.014 0.000 0.268 92 S C 0.079 174.684 174.600 0.007 0.000 1.156 92 S CA -0.952 57.254 58.200 0.010 0.000 0.817 92 S CB 1.090 64.300 63.200 0.017 0.000 1.122 92 S HN 0.018 nan 8.310 nan 0.000 0.466 93 L N 0.841 122.073 121.223 0.014 0.000 2.156 93 L HA 0.160 4.492 4.340 -0.014 0.000 0.208 93 L C 1.593 178.473 176.870 0.016 0.000 1.095 93 L CA 1.886 56.728 54.840 0.003 0.000 0.770 93 L CB -0.681 41.380 42.059 0.003 0.000 0.914 93 L HN 0.785 nan 8.230 nan 0.000 0.439 94 D N -0.056 120.374 120.400 0.049 0.000 2.178 94 D HA -0.172 4.459 4.640 -0.014 0.000 0.201 94 D C 1.538 177.856 176.300 0.029 0.000 0.980 94 D CA 1.272 55.312 54.000 0.067 0.000 0.842 94 D CB -0.078 40.765 40.800 0.072 0.000 0.948 94 D HN 0.449 nan 8.370 nan 0.000 0.472 95 D N 0.508 120.915 120.400 0.012 0.000 2.149 95 D HA -0.031 4.600 4.640 -0.014 0.000 0.201 95 D C 2.050 178.336 176.300 -0.024 0.000 0.972 95 D CA 0.871 54.869 54.000 -0.003 0.000 0.835 95 D CB -0.187 40.612 40.800 -0.000 0.000 0.966 95 D HN 0.110 nan 8.370 nan 0.000 0.476 96 A N 0.569 123.373 122.820 -0.027 0.000 1.930 96 A HA -0.079 4.233 4.320 -0.014 0.000 0.217 96 A C 2.308 179.850 177.584 -0.070 0.000 1.175 96 A CA 0.821 52.825 52.037 -0.056 0.000 0.627 96 A CB -0.600 18.374 19.000 -0.044 0.000 0.815 96 A HN 0.195 nan 8.150 nan 0.000 0.443 97 L N -1.204 119.990 121.223 -0.048 0.000 2.179 97 L HA -0.043 4.288 4.340 -0.014 0.000 0.208 97 L C 2.441 179.291 176.870 -0.033 0.000 1.096 97 L CA 1.155 55.967 54.840 -0.047 0.000 0.779 97 L CB -0.349 41.692 42.059 -0.030 0.000 0.922 97 L HN 0.285 nan 8.230 nan 0.000 0.443 98 K N 0.458 120.847 120.400 -0.019 0.000 2.209 98 K HA -0.165 4.147 4.320 -0.014 0.000 0.204 98 K C 2.079 178.652 176.600 -0.044 0.000 1.048 98 K CA 0.948 57.224 56.287 -0.018 0.000 0.940 98 K CB -0.010 32.486 32.500 -0.006 0.000 0.729 98 K HN 0.271 nan 8.250 nan 0.000 0.451 99 L N 1.007 122.185 121.223 -0.075 0.000 2.217 99 L HA -0.117 4.215 4.340 -0.014 0.000 0.211 99 L C 2.144 178.924 176.870 -0.151 0.000 1.107 99 L CA 1.783 56.548 54.840 -0.126 0.000 0.783 99 L CB -0.558 41.399 42.059 -0.171 0.000 0.919 99 L HN 0.313 nan 8.230 nan 0.000 0.442 100 T N -3.721 110.757 114.554 -0.128 0.000 3.035 100 T HA -0.068 4.273 4.350 -0.014 0.000 0.268 100 T C 1.300 175.955 174.700 -0.074 0.000 1.109 100 T CA 0.502 62.534 62.100 -0.114 0.000 1.119 100 T CB -0.172 68.641 68.868 -0.091 0.000 0.900 100 T HN 0.302 nan 8.240 nan 0.000 0.503 101 E N 1.156 121.322 120.200 -0.058 0.000 2.437 101 E HA 0.156 4.498 4.350 -0.014 0.000 0.189 101 E C 0.125 176.706 176.600 -0.032 0.000 1.054 101 E CA 0.067 56.446 56.400 -0.036 0.000 0.874 101 E CB 0.117 29.803 29.700 -0.023 0.000 1.011 101 E HN 0.617 nan 8.360 nan 0.000 0.474 102 Q N 1.202 120.977 119.800 -0.043 0.000 2.256 102 Q HA 0.156 4.487 4.340 -0.014 0.000 0.254 102 Q C -1.585 174.399 176.000 -0.026 0.000 0.916 102 Q CA -2.139 53.645 55.803 -0.032 0.000 0.932 102 Q CB 1.292 30.006 28.738 -0.041 0.000 1.207 102 Q HN -0.071 nan 8.270 nan 0.000 0.426 103 P HA -0.231 nan 4.420 nan 0.000 0.219 103 P C 0.277 177.574 177.300 -0.004 0.000 1.144 103 P CA 1.352 64.448 63.100 -0.007 0.000 0.806 103 P CB 0.481 32.180 31.700 -0.001 0.000 0.771 104 E N 0.618 120.817 120.200 -0.002 0.000 2.007 104 E HA -0.160 4.181 4.350 -0.014 0.000 0.203 104 E C 2.209 178.811 176.600 0.003 0.000 1.020 104 E CA 1.109 57.519 56.400 0.016 0.000 0.845 104 E CB -0.884 28.841 29.700 0.042 0.000 0.779 104 E HN 0.251 nan 8.360 nan 0.000 0.466 105 L N 0.388 121.590 121.223 -0.035 0.000 2.375 105 L HA 0.099 4.430 4.340 -0.014 0.000 0.215 105 L C 2.536 179.380 176.870 -0.045 0.000 1.108 105 L CA 0.289 55.096 54.840 -0.056 0.000 0.830 105 L CB -0.402 41.568 42.059 -0.150 0.000 0.959 105 L HN 0.184 nan 8.230 nan 0.000 0.457 106 A N 2.150 124.946 122.820 -0.039 0.000 1.903 106 A HA -0.276 4.035 4.320 -0.014 0.000 0.219 106 A C 1.960 179.533 177.584 -0.018 0.000 1.191 106 A CA 2.440 54.459 52.037 -0.029 0.000 0.638 106 A CB -0.750 18.236 19.000 -0.023 0.000 0.823 106 A HN 0.663 nan 8.150 nan 0.000 0.451 107 N N -0.716 117.977 118.700 -0.012 0.000 2.463 107 N HA -0.032 4.699 4.740 -0.014 0.000 0.181 107 N C 1.152 176.659 175.510 -0.005 0.000 1.078 107 N CA 1.293 54.339 53.050 -0.006 0.000 0.902 107 N CB -0.258 38.228 38.487 -0.003 0.000 0.970 107 N HN 0.569 nan 8.380 nan 0.000 0.451 108 K N -0.175 120.221 120.400 -0.007 0.000 2.211 108 K HA 0.177 4.488 4.320 -0.014 0.000 0.201 108 K C -0.181 176.417 176.600 -0.003 0.000 1.052 108 K CA 0.304 56.589 56.287 -0.004 0.000 0.973 108 K CB 0.579 33.077 32.500 -0.004 0.000 0.766 108 K HN -0.007 nan 8.250 nan 0.000 0.466 109 V N 1.999 121.906 119.914 -0.011 0.000 2.394 109 V HA 0.023 4.134 4.120 -0.014 0.000 0.282 109 V C 0.354 176.446 176.094 -0.005 0.000 1.031 109 V CA -0.370 61.925 62.300 -0.008 0.000 0.881 109 V CB 1.449 33.256 31.823 -0.026 0.000 0.982 109 V HN 0.135 nan 8.190 nan 0.000 0.451 110 D N 4.059 124.464 120.400 0.008 0.000 2.373 110 D HA 0.181 4.813 4.640 -0.014 0.000 0.265 110 D C 0.731 177.028 176.300 -0.007 0.000 1.316 110 D CA 0.662 54.667 54.000 0.009 0.000 1.005 110 D CB 0.186 41.000 40.800 0.023 0.000 0.936 110 D HN 0.446 nan 8.370 nan 0.000 0.299 111 M N 0.325 119.925 119.600 -0.001 0.000 2.291 111 M HA 0.365 4.837 4.480 -0.014 0.000 0.324 111 M C -0.664 175.587 176.300 -0.082 0.000 1.148 111 M CA -0.792 54.453 55.300 -0.091 0.000 1.104 111 M CB 2.351 34.859 32.600 -0.154 0.000 1.483 111 M HN -0.141 nan 8.290 nan 0.000 0.467 112 V N 1.278 121.065 119.914 -0.212 0.000 2.357 112 V HA 0.282 4.393 4.120 -0.014 0.000 0.284 112 V C -1.435 174.491 176.094 -0.281 0.000 1.018 112 V CA -0.538 61.674 62.300 -0.147 0.000 0.841 112 V CB 0.622 32.372 31.823 -0.121 0.000 0.991 112 V HN 0.766 nan 8.190 nan 0.000 0.437 113 W N 5.040 126.314 121.300 -0.043 0.000 2.294 113 W HA 0.629 5.284 4.660 -0.009 0.000 0.314 113 W C -0.064 176.469 176.519 0.023 0.000 1.044 113 W CA -0.511 56.812 57.345 -0.036 0.000 1.284 113 W CB 1.300 30.695 29.460 -0.108 0.000 1.231 113 W HN 0.421 nan 8.180 nan 0.000 0.419 114 I N 4.808 125.524 120.570 0.244 0.000 2.436 114 I HA -0.020 4.141 4.170 -0.014 0.000 0.289 114 I C 1.176 177.472 176.117 0.300 0.000 1.083 114 I CA 0.020 61.441 61.300 0.201 0.000 1.372 114 I CB 0.661 38.754 38.000 0.155 0.000 1.408 114 I HN 0.424 nan 8.210 nan 0.000 0.516 115 V N 3.598 123.648 119.914 0.225 0.000 3.376 115 V HA 0.697 4.808 4.120 -0.014 0.000 0.313 115 V C 0.605 176.743 176.094 0.073 0.000 1.393 115 V CA 0.421 62.903 62.300 0.304 0.000 1.125 115 V CB -0.681 31.394 31.823 0.420 0.000 1.037 115 V HN 1.027 nan 8.190 nan 0.000 0.440 116 G N -0.643 107.944 108.800 -0.355 0.000 2.434 116 G HA2 0.327 4.279 3.960 -0.014 0.000 0.671 116 G HA3 0.327 4.279 3.960 -0.014 0.000 0.671 116 G C 0.079 174.778 174.900 -0.335 0.000 1.280 116 G CA -0.191 44.438 45.100 -0.785 0.000 0.975 116 G HN 1.218 nan 8.290 nan 0.000 0.510 117 G N -1.313 107.354 108.800 -0.221 0.000 2.582 117 G HA2 0.570 4.521 3.960 -0.014 0.000 0.232 117 G HA3 0.570 4.521 3.960 -0.014 0.000 0.232 117 G C 1.604 176.443 174.900 -0.102 0.000 1.458 117 G CA 1.239 46.240 45.100 -0.164 0.000 1.062 117 G HN 1.575 nan 8.290 nan 0.000 0.566 118 S N 0.226 116.013 115.700 0.145 0.000 2.378 118 S HA -0.251 4.210 4.470 -0.014 0.000 0.229 118 S C 2.730 177.403 174.600 0.122 0.000 1.052 118 S CA 2.285 60.620 58.200 0.224 0.000 1.084 118 S CB -0.643 62.653 63.200 0.161 0.000 0.950 118 S HN 0.664 nan 8.310 nan 0.000 0.440 119 S N 1.508 117.241 115.700 0.056 0.000 2.383 119 S HA -0.105 4.356 4.470 -0.014 0.000 0.229 119 S C 1.947 176.559 174.600 0.019 0.000 1.030 119 S CA 1.438 59.657 58.200 0.032 0.000 1.002 119 S CB -0.817 62.397 63.200 0.022 0.000 0.829 119 S HN 0.384 nan 8.310 nan 0.000 0.467 120 V N 0.342 120.239 119.914 -0.029 0.000 2.283 120 V HA -0.117 3.995 4.120 -0.014 0.000 0.243 120 V C 2.236 178.346 176.094 0.027 0.000 1.039 120 V CA 1.418 63.682 62.300 -0.059 0.000 1.016 120 V CB -1.097 30.636 31.823 -0.151 0.000 0.650 120 V HN 0.333 nan 8.190 nan 0.000 0.449 121 Y N 0.953 121.293 120.300 0.065 0.000 2.097 121 Y HA -0.239 4.301 4.550 -0.016 0.000 0.282 121 Y C 2.601 178.484 175.900 -0.029 0.000 1.152 121 Y CA 1.652 59.786 58.100 0.058 0.000 1.136 121 Y CB -0.808 37.700 38.460 0.081 0.000 0.975 121 Y HN 0.166 nan 8.280 nan 0.000 0.498 122 K N 0.030 120.487 120.400 0.096 0.000 2.059 122 K HA -0.319 3.992 4.320 -0.014 0.000 0.212 122 K C 2.154 178.786 176.600 0.053 0.000 1.050 122 K CA 2.133 58.429 56.287 0.015 0.000 0.927 122 K CB -0.147 32.353 32.500 0.001 0.000 0.714 122 K HN 0.188 nan 8.250 nan 0.000 0.447 123 E N 0.340 120.582 120.200 0.070 0.000 2.028 123 E HA -0.113 4.228 4.350 -0.014 0.000 0.191 123 E C 1.687 178.361 176.600 0.124 0.000 0.988 123 E CA 1.711 58.163 56.400 0.087 0.000 0.799 123 E CB -0.428 29.313 29.700 0.068 0.000 0.755 123 E HN 0.355 nan 8.360 nan 0.000 0.447 124 A N 0.634 123.522 122.820 0.113 0.000 1.948 124 A HA -0.239 4.072 4.320 -0.014 0.000 0.220 124 A C 2.350 180.041 177.584 0.179 0.000 1.177 124 A CA 2.211 54.316 52.037 0.113 0.000 0.636 124 A CB -0.719 18.337 19.000 0.093 0.000 0.815 124 A HN 0.421 nan 8.150 nan 0.000 0.449 125 M N -0.986 118.716 119.600 0.171 0.000 2.374 125 M HA -0.098 4.374 4.480 -0.014 0.000 0.264 125 M C 1.786 178.221 176.300 0.225 0.000 1.067 125 M CA 1.353 56.776 55.300 0.205 0.000 1.103 125 M CB -0.229 32.425 32.600 0.090 0.000 1.402 125 M HN 0.520 nan 8.290 nan 0.000 0.444 126 N N -0.712 118.089 118.700 0.168 0.000 2.282 126 N HA -0.055 4.677 4.740 -0.014 0.000 0.185 126 N C 0.252 175.833 175.510 0.118 0.000 1.099 126 N CA 0.110 53.232 53.050 0.120 0.000 0.878 126 N CB 0.130 38.665 38.487 0.080 0.000 0.993 126 N HN 0.258 nan 8.380 nan 0.000 0.481 127 H N 1.941 121.044 119.070 0.055 0.000 3.001 127 H HA 0.078 4.630 4.556 -0.005 0.000 0.334 127 H C -2.226 173.123 175.328 0.034 0.000 1.034 127 H CA -0.605 55.467 56.048 0.040 0.000 1.420 127 H CB 0.911 30.700 29.762 0.045 0.000 1.405 127 H HN 0.184 nan 8.280 nan 0.000 0.593 128 P HA 0.364 nan 4.420 nan 0.000 0.290 128 P C -0.190 177.130 177.300 0.032 0.000 1.276 128 P CA -0.017 63.052 63.100 -0.051 0.000 0.808 128 P CB 1.748 33.389 31.700 -0.098 0.000 0.966 129 G N 1.130 109.965 108.800 0.059 0.000 2.331 129 G HA2 -0.024 3.927 3.960 -0.014 0.000 0.402 129 G HA3 -0.024 3.927 3.960 -0.014 0.000 0.402 129 G C -1.651 173.338 174.900 0.147 0.000 1.275 129 G CA -0.819 44.347 45.100 0.111 0.000 1.003 129 G HN 0.785 nan 8.290 nan 0.000 0.500 130 H N -0.474 118.625 119.070 0.048 0.000 2.646 130 H HA 0.772 5.316 4.556 -0.020 0.000 0.325 130 H C -0.174 175.190 175.328 0.060 0.000 1.075 130 H CA 0.318 56.388 56.048 0.038 0.000 1.421 130 H CB 1.158 30.938 29.762 0.029 0.000 1.461 130 H HN 0.999 nan 8.280 nan 0.000 0.525 131 L N 3.862 124.855 121.223 -0.383 0.000 2.466 131 L HA 0.491 4.822 4.340 -0.014 0.000 0.258 131 L C -1.639 175.114 176.870 -0.195 0.000 0.973 131 L CA -0.632 54.084 54.840 -0.207 0.000 0.826 131 L CB 1.829 43.913 42.059 0.041 0.000 1.372 131 L HN 0.585 nan 8.230 nan 0.000 0.409 132 K N 3.655 123.979 120.400 -0.126 0.000 2.259 132 K HA 0.634 4.946 4.320 -0.014 0.000 0.252 132 K C -1.640 175.001 176.600 0.069 0.000 0.936 132 K CA -0.905 55.354 56.287 -0.047 0.000 0.810 132 K CB 1.885 34.329 32.500 -0.095 0.000 1.143 132 K HN 0.352 nan 8.250 nan 0.000 0.427 133 L N 3.362 124.618 121.223 0.055 0.000 2.282 133 L HA 0.420 4.752 4.340 -0.014 0.000 0.288 133 L C -0.706 176.222 176.870 0.095 0.000 1.033 133 L CA -0.321 54.587 54.840 0.114 0.000 0.807 133 L CB 0.302 42.347 42.059 -0.023 0.000 1.209 133 L HN 0.475 nan 8.230 nan 0.000 0.423 134 F N 3.486 123.529 119.950 0.156 0.000 2.308 134 F HA 0.451 4.969 4.527 -0.015 0.000 0.370 134 F C 0.162 176.074 175.800 0.187 0.000 1.100 134 F CA -0.715 57.415 58.000 0.216 0.000 1.108 134 F CB 1.148 40.333 39.000 0.307 0.000 1.293 134 F HN 0.028 nan 8.300 nan 0.000 0.478 135 V N 2.367 122.442 119.914 0.268 0.000 2.384 135 V HA 0.350 4.461 4.120 -0.014 0.000 0.287 135 V C 0.050 176.243 176.094 0.165 0.000 1.020 135 V CA -0.747 61.622 62.300 0.116 0.000 0.850 135 V CB 1.742 33.596 31.823 0.052 0.000 0.987 135 V HN 0.616 nan 8.190 nan 0.000 0.436 136 T N 6.017 120.649 114.554 0.129 0.000 2.723 136 T HA 0.303 4.645 4.350 -0.014 0.000 0.297 136 T C 0.279 174.928 174.700 -0.086 0.000 0.925 136 T CA -0.521 61.617 62.100 0.063 0.000 1.030 136 T CB 0.053 68.955 68.868 0.057 0.000 0.905 136 T HN 0.432 nan 8.240 nan 0.000 0.502 137 R N 3.550 123.995 120.500 -0.092 0.000 2.248 137 R HA 0.252 4.583 4.340 -0.014 0.000 0.337 137 R C -0.384 175.824 176.300 -0.153 0.000 1.085 137 R CA -0.575 55.466 56.100 -0.099 0.000 0.934 137 R CB 0.263 30.537 30.300 -0.043 0.000 1.034 137 R HN 0.448 nan 8.270 nan 0.000 0.465 138 I N 4.941 125.361 120.570 -0.251 0.000 2.312 138 I HA 0.157 4.319 4.170 -0.014 0.000 0.291 138 I C 0.930 176.969 176.117 -0.130 0.000 1.031 138 I CA -0.846 60.260 61.300 -0.324 0.000 1.293 138 I CB 0.934 38.453 38.000 -0.802 0.000 1.403 138 I HN 0.449 nan 8.210 nan 0.000 0.484 139 M N 7.741 127.302 119.600 -0.065 0.000 3.690 139 M HA 0.208 4.679 4.480 -0.014 0.000 0.209 139 M C -0.192 176.090 176.300 -0.031 0.000 1.403 139 M CA 0.132 55.408 55.300 -0.039 0.000 1.621 139 M CB -0.415 32.157 32.600 -0.048 0.000 1.056 139 M HN 0.509 nan 8.290 nan 0.000 0.593 140 Q N -1.932 117.852 119.800 -0.027 0.000 2.702 140 Q HA 0.433 4.764 4.340 -0.014 0.000 0.289 140 Q C -1.756 174.176 176.000 -0.114 0.000 0.923 140 Q CA -1.263 54.468 55.803 -0.120 0.000 0.787 140 Q CB 1.163 29.735 28.738 -0.276 0.000 1.476 140 Q HN 0.005 nan 8.270 nan 0.000 0.402 141 D N 0.489 120.768 120.400 -0.202 0.000 2.256 141 D HA 0.572 5.203 4.640 -0.014 0.000 0.250 141 D C -1.331 174.788 176.300 -0.303 0.000 1.093 141 D CA 0.349 54.287 54.000 -0.104 0.000 0.882 141 D CB 0.551 41.326 40.800 -0.042 0.000 1.185 141 D HN 0.244 nan 8.370 nan 0.000 0.437 142 F N 0.448 120.488 119.950 0.149 0.000 2.561 142 F HA 0.154 4.672 4.527 -0.015 0.000 0.313 142 F C 0.534 176.408 175.800 0.123 0.000 1.126 142 F CA -1.067 57.027 58.000 0.156 0.000 0.918 142 F CB 1.571 40.718 39.000 0.244 0.000 1.199 142 F HN 0.157 nan 8.300 nan 0.000 0.444 143 E N 2.330 122.679 120.200 0.249 0.000 2.480 143 E HA 0.325 4.666 4.350 -0.014 0.000 0.258 143 E C -0.871 175.805 176.600 0.127 0.000 0.984 143 E CA 0.411 56.915 56.400 0.174 0.000 0.930 143 E CB 0.535 30.313 29.700 0.130 0.000 0.936 143 E HN 0.596 nan 8.360 nan 0.000 0.466 144 S N 2.872 118.626 115.700 0.090 0.000 2.632 144 S HA 0.223 4.685 4.470 -0.014 0.000 0.289 144 S C -0.648 173.891 174.600 -0.101 0.000 1.115 144 S CA -0.606 57.510 58.200 -0.140 0.000 0.889 144 S CB 1.414 64.320 63.200 -0.490 0.000 1.116 144 S HN 0.761 nan 8.310 nan 0.000 0.486 145 D N -0.775 119.495 120.400 -0.216 0.000 2.525 145 D HA 0.152 4.783 4.640 -0.014 0.000 0.231 145 D C -0.263 175.989 176.300 -0.080 0.000 1.216 145 D CA 0.123 54.116 54.000 -0.012 0.000 0.813 145 D CB 0.273 41.081 40.800 0.014 0.000 1.108 145 D HN 0.351 nan 8.370 nan 0.000 0.524 146 T N 0.290 114.597 114.554 -0.412 0.000 2.886 146 T HA 0.581 4.923 4.350 -0.014 0.000 0.292 146 T C -1.253 173.092 174.700 -0.592 0.000 1.012 146 T CA -0.453 61.501 62.100 -0.244 0.000 0.982 146 T CB 1.416 70.211 68.868 -0.121 0.000 1.018 146 T HN -0.094 nan 8.240 nan 0.000 0.451 147 F N 1.387 121.412 119.950 0.125 0.000 2.551 147 F HA 0.610 5.128 4.527 -0.015 0.000 0.316 147 F C -0.211 175.706 175.800 0.195 0.000 1.089 147 F CA -1.363 56.732 58.000 0.158 0.000 0.915 147 F CB 1.279 40.341 39.000 0.104 0.000 1.186 147 F HN 0.512 nan 8.300 nan 0.000 0.456 148 F N 4.446 124.519 119.950 0.205 0.000 2.484 148 F HA 0.428 4.947 4.527 -0.014 0.000 0.360 148 F C -2.084 173.773 175.800 0.095 0.000 1.101 148 F CA -2.229 55.833 58.000 0.103 0.000 1.251 148 F CB 0.401 39.400 39.000 -0.001 0.000 1.132 148 F HN 0.232 nan 8.300 nan 0.000 0.570 149 P HA 0.045 nan 4.420 nan 0.000 0.269 149 P C -1.150 175.940 177.300 -0.350 0.000 1.215 149 P CA -0.165 62.676 63.100 -0.430 0.000 0.780 149 P CB 0.399 31.817 31.700 -0.469 0.000 0.898 150 E N 0.998 121.110 120.200 -0.146 0.000 2.414 150 E HA 0.074 4.415 4.350 -0.014 0.000 0.263 150 E C -0.131 176.412 176.600 -0.094 0.000 1.000 150 E CA 0.055 56.416 56.400 -0.065 0.000 0.914 150 E CB 0.171 29.853 29.700 -0.030 0.000 0.948 150 E HN 0.344 nan 8.360 nan 0.000 0.444 151 I N 2.875 123.403 120.570 -0.070 0.000 2.325 151 I HA 0.015 4.176 4.170 -0.014 0.000 0.291 151 I C 0.197 176.313 176.117 -0.002 0.000 1.019 151 I CA -0.349 60.871 61.300 -0.133 0.000 1.302 151 I CB 0.692 38.502 38.000 -0.316 0.000 1.401 151 I HN 0.377 nan 8.210 nan 0.000 0.485 152 D N 7.127 127.592 120.400 0.108 0.000 2.365 152 D HA 0.169 4.800 4.640 -0.014 0.000 0.237 152 D C 0.722 177.151 176.300 0.215 0.000 1.190 152 D CA -0.082 54.006 54.000 0.147 0.000 0.867 152 D CB 1.029 41.923 40.800 0.158 0.000 1.050 152 D HN 0.439 nan 8.370 nan 0.000 0.491 153 L N 2.917 124.228 121.223 0.147 0.000 2.552 153 L HA 0.030 4.362 4.340 -0.014 0.000 0.227 153 L C 1.858 178.802 176.870 0.124 0.000 1.146 153 L CA 0.449 55.387 54.840 0.163 0.000 0.858 153 L CB -0.058 42.085 42.059 0.141 0.000 0.969 153 L HN 0.442 nan 8.230 nan 0.000 0.451 154 E N 0.162 120.417 120.200 0.092 0.000 2.285 154 E HA -0.131 4.210 4.350 -0.014 0.000 0.194 154 E C 1.750 178.369 176.600 0.031 0.000 0.997 154 E CA 0.702 57.134 56.400 0.055 0.000 0.845 154 E CB 0.272 29.994 29.700 0.037 0.000 0.782 154 E HN 0.436 nan 8.360 nan 0.000 0.491 155 K N -0.477 119.938 120.400 0.025 0.000 2.329 155 K HA 0.088 4.399 4.320 -0.014 0.000 0.198 155 K C -0.136 176.331 176.600 -0.222 0.000 1.085 155 K CA 0.141 56.358 56.287 -0.116 0.000 0.961 155 K CB 0.518 32.895 32.500 -0.206 0.000 0.971 155 K HN -0.052 nan 8.250 nan 0.000 0.502 156 Y N 1.984 122.337 120.300 0.088 0.000 2.320 156 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 156 Y C -0.039 175.979 175.900 0.197 0.000 1.055 156 Y CA -0.504 57.681 58.100 0.143 0.000 1.143 156 Y CB 1.020 39.561 38.460 0.136 0.000 1.193 156 Y HN -0.315 nan 8.280 nan 0.000 0.477 157 K N 3.359 123.947 120.400 0.313 0.000 2.182 157 K HA 0.324 4.636 4.320 -0.014 0.000 0.262 157 K C -1.118 175.566 176.600 0.140 0.000 0.957 157 K CA -1.218 55.189 56.287 0.201 0.000 0.842 157 K CB 2.211 34.776 32.500 0.108 0.000 1.099 157 K HN 0.436 nan 8.250 nan 0.000 0.438 158 L N 4.404 125.619 121.223 -0.015 0.000 2.410 158 L HA 0.155 4.487 4.340 -0.014 0.000 0.273 158 L C -0.627 176.120 176.870 -0.205 0.000 1.144 158 L CA 0.271 54.869 54.840 -0.404 0.000 0.863 158 L CB -0.028 41.823 42.059 -0.346 0.000 1.140 158 L HN 0.467 nan 8.230 nan 0.000 0.463 159 L N 7.777 128.872 121.223 -0.213 0.000 2.375 159 L HA 0.353 4.685 4.340 -0.014 0.000 0.271 159 L C -0.992 175.841 176.870 -0.062 0.000 1.107 159 L CA -1.485 53.311 54.840 -0.074 0.000 0.806 159 L CB 0.613 42.669 42.059 -0.006 0.000 1.146 159 L HN 0.569 nan 8.230 nan 0.000 0.447 160 P HA -0.047 nan 4.420 nan 0.000 0.229 160 P C -0.401 176.906 177.300 0.012 0.000 1.160 160 P CA 0.821 63.916 63.100 -0.009 0.000 0.777 160 P CB 0.296 31.995 31.700 -0.002 0.000 0.814 161 E N -2.578 117.646 120.200 0.040 0.000 2.396 161 E HA 0.377 4.719 4.350 -0.014 0.000 0.280 161 E C -1.939 174.743 176.600 0.136 0.000 1.065 161 E CA -0.938 55.503 56.400 0.068 0.000 0.831 161 E CB 0.843 30.563 29.700 0.033 0.000 1.272 161 E HN -0.126 nan 8.360 nan 0.000 0.443 162 Y N 0.931 121.248 120.300 0.029 0.000 2.479 162 Y HA 0.365 4.907 4.550 -0.015 0.000 0.338 162 Y C -2.637 173.314 175.900 0.085 0.000 1.055 162 Y CA -1.883 56.251 58.100 0.056 0.000 1.023 162 Y CB 2.194 40.688 38.460 0.056 0.000 1.287 162 Y HN 0.406 nan 8.280 nan 0.000 0.447 163 P HA 0.205 nan 4.420 nan 0.000 0.262 163 P C 0.593 177.909 177.300 0.028 0.000 1.199 163 P CA 1.611 64.597 63.100 -0.188 0.000 0.763 163 P CB 0.453 31.991 31.700 -0.270 0.000 0.790 164 G N 1.880 110.725 108.800 0.075 0.000 2.159 164 G HA2 -0.190 3.761 3.960 -0.014 0.000 0.256 164 G HA3 -0.190 3.761 3.960 -0.014 0.000 0.256 164 G C -0.104 174.905 174.900 0.182 0.000 0.977 164 G CA -0.093 45.075 45.100 0.114 0.000 0.652 164 G HN 0.541 nan 8.290 nan 0.000 0.531 165 V N 1.671 121.723 119.914 0.231 0.000 2.384 165 V HA 0.583 4.695 4.120 -0.014 0.000 0.287 165 V C 0.629 176.818 176.094 0.157 0.000 1.020 165 V CA -1.117 61.317 62.300 0.224 0.000 0.850 165 V CB 1.540 33.583 31.823 0.366 0.000 0.987 165 V HN 0.243 nan 8.190 nan 0.000 0.436 166 L N 3.719 125.021 121.223 0.131 0.000 2.540 166 L HA 0.111 4.443 4.340 -0.014 0.000 0.276 166 L C 1.560 178.547 176.870 0.195 0.000 1.212 166 L CA 0.969 55.910 54.840 0.168 0.000 0.893 166 L CB 0.789 42.992 42.059 0.241 0.000 1.138 166 L HN 0.728 nan 8.230 nan 0.000 0.491 167 S N 0.139 115.906 115.700 0.111 0.000 2.496 167 S HA -0.018 4.444 4.470 -0.014 0.000 0.224 167 S C 0.316 174.932 174.600 0.027 0.000 0.996 167 S CA 0.059 58.301 58.200 0.071 0.000 0.927 167 S CB -0.257 62.969 63.200 0.043 0.000 0.774 167 S HN 0.878 nan 8.310 nan 0.000 0.524 168 D N 0.678 121.089 120.400 0.019 0.000 2.348 168 D HA 0.224 4.855 4.640 -0.014 0.000 0.249 168 D C -0.057 176.177 176.300 -0.111 0.000 1.110 168 D CA -0.592 53.385 54.000 -0.038 0.000 0.967 168 D CB 0.495 41.274 40.800 -0.035 0.000 1.139 168 D HN -0.122 nan 8.370 nan 0.000 0.466 169 V N 1.499 121.327 119.914 -0.144 0.000 2.585 169 V HA 0.041 4.152 4.120 -0.014 0.000 0.296 169 V C 0.622 176.527 176.094 -0.314 0.000 1.035 169 V CA -0.100 62.059 62.300 -0.235 0.000 1.084 169 V CB 0.255 31.972 31.823 -0.176 0.000 0.953 169 V HN 0.443 nan 8.190 nan 0.000 0.483 170 Q N 3.236 122.694 119.800 -0.569 0.000 2.180 170 Q HA 0.645 4.977 4.340 -0.014 0.000 0.241 170 Q C -0.373 175.220 176.000 -0.678 0.000 0.970 170 Q CA -0.505 54.857 55.803 -0.735 0.000 0.919 170 Q CB 2.116 30.074 28.738 -1.300 0.000 1.222 170 Q HN 0.846 nan 8.270 nan 0.000 0.482 171 E N 0.448 120.363 120.200 -0.476 0.000 2.311 171 E HA 0.334 4.676 4.350 -0.014 0.000 0.281 171 E C -1.728 174.817 176.600 -0.092 0.000 0.905 171 E CA -0.144 56.111 56.400 -0.241 0.000 0.778 171 E CB 1.657 31.275 29.700 -0.137 0.000 1.240 171 E HN 0.569 nan 8.360 nan 0.000 0.410 172 E N 4.075 124.295 120.200 0.033 0.000 2.321 172 E HA 0.232 4.573 4.350 -0.014 0.000 0.278 172 E C -0.910 175.750 176.600 0.101 0.000 0.902 172 E CA -0.540 55.924 56.400 0.106 0.000 0.758 172 E CB 0.979 30.805 29.700 0.209 0.000 1.213 172 E HN 0.525 nan 8.360 nan 0.000 0.426 173 K N 2.493 122.937 120.400 0.074 0.000 2.975 173 K HA -0.273 4.039 4.320 -0.014 0.000 0.257 173 K C 0.594 177.239 176.600 0.074 0.000 1.005 173 K CA 0.836 57.166 56.287 0.072 0.000 0.738 173 K CB -1.805 30.748 32.500 0.088 0.000 1.236 173 K HN 1.069 nan 8.250 nan 0.000 0.483 174 G N -0.057 108.774 108.800 0.052 0.000 2.153 174 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.252 174 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.252 174 G C 0.134 175.068 174.900 0.056 0.000 0.994 174 G CA 0.527 45.653 45.100 0.042 0.000 0.698 174 G HN 0.431 nan 8.290 nan 0.000 0.521 175 I N -0.014 120.602 120.570 0.078 0.000 2.441 175 I HA 0.439 4.600 4.170 -0.014 0.000 0.295 175 I C 0.356 176.508 176.117 0.057 0.000 0.994 175 I CA -0.843 60.517 61.300 0.100 0.000 1.144 175 I CB 1.767 39.861 38.000 0.156 0.000 1.314 175 I HN -0.074 nan 8.210 nan 0.000 0.445 176 K N 5.584 125.993 120.400 0.016 0.000 2.123 176 K HA 0.604 4.916 4.320 -0.014 0.000 0.259 176 K C -1.461 175.123 176.600 -0.026 0.000 0.960 176 K CA -0.500 55.741 56.287 -0.077 0.000 0.872 176 K CB 1.653 34.096 32.500 -0.095 0.000 1.079 176 K HN 0.474 nan 8.250 nan 0.000 0.440 177 Y N -1.174 118.978 120.300 -0.246 0.000 2.638 177 Y HA 0.534 5.075 4.550 -0.015 0.000 0.335 177 Y C -1.413 174.241 175.900 -0.410 0.000 1.155 177 Y CA -1.504 56.396 58.100 -0.334 0.000 1.046 177 Y CB 1.108 39.307 38.460 -0.434 0.000 1.303 177 Y HN 0.453 nan 8.280 nan 0.000 0.460 178 K N 0.511 120.767 120.400 -0.239 0.000 2.482 178 K HA 0.688 4.999 4.320 -0.014 0.000 0.257 178 K C -2.020 174.369 176.600 -0.350 0.000 0.969 178 K CA -0.813 55.255 56.287 -0.366 0.000 0.842 178 K CB 2.144 34.534 32.500 -0.183 0.000 1.359 178 K HN 0.439 nan 8.250 nan 0.000 0.441 179 F N 1.462 121.381 119.950 -0.051 0.000 2.411 179 F HA 0.324 4.842 4.527 -0.015 0.000 0.355 179 F C 0.166 175.950 175.800 -0.026 0.000 1.117 179 F CA -0.329 57.626 58.000 -0.075 0.000 1.139 179 F CB 0.971 39.849 39.000 -0.204 0.000 1.120 179 F HN 0.443 nan 8.300 nan 0.000 0.493 180 E N 1.822 122.123 120.200 0.167 0.000 2.277 180 E HA 0.721 5.062 4.350 -0.014 0.000 0.266 180 E C -1.368 175.192 176.600 -0.067 0.000 0.901 180 E CA -1.108 55.296 56.400 0.006 0.000 0.782 180 E CB 2.994 32.688 29.700 -0.010 0.000 1.228 180 E HN 0.268 nan 8.360 nan 0.000 0.424 181 V N 2.513 122.254 119.914 -0.287 0.000 2.483 181 V HA 0.332 4.443 4.120 -0.014 0.000 0.297 181 V C -1.387 174.438 176.094 -0.447 0.000 1.027 181 V CA -0.874 61.143 62.300 -0.471 0.000 0.855 181 V CB 0.479 31.872 31.823 -0.718 0.000 0.995 181 V HN 0.564 nan 8.190 nan 0.000 0.424 182 Y N 2.166 122.332 120.300 -0.224 0.000 2.409 182 Y HA 0.675 5.215 4.550 -0.016 0.000 0.339 182 Y C 0.219 176.123 175.900 0.005 0.000 1.033 182 Y CA -0.830 57.240 58.100 -0.050 0.000 1.094 182 Y CB 1.948 40.399 38.460 -0.015 0.000 1.210 182 Y HN 0.694 nan 8.280 nan 0.000 0.456 183 E N 2.954 123.316 120.200 0.271 0.000 2.256 183 E HA 0.452 4.794 4.350 -0.014 0.000 0.268 183 E C -1.601 175.160 176.600 0.268 0.000 0.877 183 E CA -0.955 55.584 56.400 0.232 0.000 0.757 183 E CB 1.663 31.474 29.700 0.186 0.000 1.183 183 E HN 0.641 nan 8.360 nan 0.000 0.418 184 K N 3.085 123.579 120.400 0.156 0.000 2.340 184 K HA 0.471 4.782 4.320 -0.014 0.000 0.244 184 K C -1.378 175.308 176.600 0.143 0.000 0.973 184 K CA -0.725 55.499 56.287 -0.104 0.000 0.828 184 K CB 1.563 33.820 32.500 -0.405 0.000 1.226 184 K HN 0.550 nan 8.250 nan 0.000 0.437 185 N N 2.238 120.978 118.700 0.066 0.000 2.812 185 N HA 0.089 4.821 4.740 -0.014 0.000 0.262 185 N C -2.328 173.189 175.510 0.010 0.000 1.241 185 N CA -0.384 52.736 53.050 0.116 0.000 0.854 185 N CB 0.688 39.211 38.487 0.061 0.000 1.506 185 N HN 0.794 nan 8.380 nan 0.000 0.576 186 D N 0.000 120.402 120.400 0.003 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 186 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 186 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683