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 1kz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRS 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 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 Q N 2.187 121.755 119.800 -0.387 0.000 2.395 2 Q HA 0.299 4.640 4.340 0.000 0.000 0.271 2 Q C -0.488 175.429 176.000 -0.138 0.000 1.026 2 Q CA 0.624 56.232 55.803 -0.325 0.000 0.900 2 Q CB 0.977 29.374 28.738 -0.568 0.000 1.266 2 Q HN 0.628 nan 8.270 nan 0.000 0.430 3 T N 2.418 116.975 114.554 0.004 0.000 2.823 3 T HA 0.611 4.961 4.350 0.000 0.000 0.279 3 T C 0.143 174.929 174.700 0.143 0.000 0.998 3 T CA -0.485 61.670 62.100 0.092 0.000 0.994 3 T CB 0.730 69.645 68.868 0.079 0.000 0.960 3 T HN 0.335 nan 8.240 nan 0.000 0.448 4 I N 2.997 123.677 120.570 0.183 0.000 2.354 4 I HA 0.338 4.508 4.170 0.000 0.000 0.286 4 I C 0.207 176.412 176.117 0.147 0.000 1.007 4 I CA -0.664 60.730 61.300 0.158 0.000 1.167 4 I CB 1.228 39.331 38.000 0.172 0.000 1.320 4 I HN 0.324 nan 8.210 nan 0.000 0.458 5 K N 6.397 126.842 120.400 0.075 0.000 2.285 5 K HA 0.333 4.653 4.320 0.000 0.000 0.286 5 K C -1.040 175.542 176.600 -0.030 0.000 1.072 5 K CA -0.324 55.985 56.287 0.036 0.000 0.913 5 K CB 0.988 33.402 32.500 -0.143 0.000 1.067 5 K HN 0.647 nan 8.250 nan 0.000 0.479 6 C N 5.644 125.012 119.300 0.114 0.000 2.301 6 C HA 0.549 5.009 4.460 0.000 0.000 0.323 6 C C -0.822 174.248 174.990 0.133 0.000 1.265 6 C CA -0.524 58.541 59.018 0.078 0.000 1.503 6 C CB 0.132 27.988 27.740 0.194 0.000 2.195 6 C HN 0.598 nan 8.230 nan 0.000 0.477 7 V N 7.157 127.040 119.914 -0.052 0.000 2.417 7 V HA 0.427 4.547 4.120 0.000 0.000 0.291 7 V C -0.110 176.102 176.094 0.196 0.000 1.024 7 V CA -0.442 61.915 62.300 0.096 0.000 0.861 7 V CB 1.689 33.513 31.823 0.001 0.000 0.985 7 V HN 0.702 nan 8.190 nan 0.000 0.436 8 V N 6.330 126.357 119.914 0.189 0.000 2.348 8 V HA 0.488 4.608 4.120 0.000 0.000 0.270 8 V C 0.143 176.253 176.094 0.026 0.000 1.037 8 V CA -0.340 62.012 62.300 0.087 0.000 0.872 8 V CB 1.238 33.086 31.823 0.041 0.000 1.002 8 V HN 0.742 nan 8.190 nan 0.000 0.464 9 V N 2.196 122.057 119.914 -0.087 0.000 3.103 9 V HA 1.164 5.284 4.120 0.000 0.000 0.318 9 V C 0.203 175.882 176.094 -0.692 0.000 1.114 9 V CA -0.120 61.953 62.300 -0.378 0.000 1.020 9 V CB 1.550 33.143 31.823 -0.384 0.000 1.085 9 V HN 1.394 nan 8.190 nan 0.000 0.446 10 G N 0.478 108.447 108.800 -1.385 0.000 2.347 10 G HA2 0.251 4.211 3.960 0.000 0.000 0.321 10 G HA3 0.251 4.211 3.960 0.000 0.000 0.321 10 G C -1.562 172.983 174.900 -0.591 0.000 1.412 10 G CA -0.630 43.738 45.100 -1.220 0.000 0.990 10 G HN 0.944 nan 8.290 nan 0.000 0.637 11 D N -0.111 120.284 120.400 -0.008 0.000 2.443 11 D HA 0.438 5.078 4.640 0.000 0.000 0.234 11 D C 1.330 177.695 176.300 0.108 0.000 1.172 11 D CA 1.353 55.503 54.000 0.250 0.000 0.878 11 D CB 0.609 41.581 40.800 0.287 0.000 1.204 11 D HN 0.792 nan 8.370 nan 0.000 0.453 12 G N -0.350 108.531 108.800 0.135 0.000 2.491 12 G HA2 0.387 4.347 3.960 0.000 0.000 0.242 12 G HA3 0.387 4.347 3.960 0.000 0.000 0.242 12 G C 0.610 175.553 174.900 0.071 0.000 1.266 12 G CA 0.146 45.298 45.100 0.086 0.000 0.844 12 G HN 0.923 nan 8.290 nan 0.000 0.571 13 A N -0.251 122.599 122.820 0.050 0.000 3.080 13 A HA -0.185 4.135 4.320 0.000 0.000 0.254 13 A C 1.547 179.155 177.584 0.040 0.000 1.277 13 A CA 1.756 53.820 52.037 0.045 0.000 1.065 13 A CB -2.162 16.871 19.000 0.054 0.000 1.160 13 A HN 2.259 nan 8.150 nan 0.000 0.886 14 V N -3.278 116.653 119.914 0.028 0.000 3.647 14 V HA 0.590 4.710 4.120 0.000 0.000 0.279 14 V C 1.621 177.706 176.094 -0.016 0.000 1.314 14 V CA 1.067 63.376 62.300 0.014 0.000 1.125 14 V CB -0.333 31.500 31.823 0.016 0.000 0.907 14 V HN 2.456 nan 8.190 nan 0.000 0.434 15 G N 0.916 109.712 108.800 -0.007 0.000 2.142 15 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 15 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 15 G C 0.646 175.525 174.900 -0.034 0.000 1.015 15 G CA 0.563 45.658 45.100 -0.010 0.000 0.716 15 G HN 0.510 nan 8.290 nan 0.000 0.508 16 K N -0.490 119.882 120.400 -0.047 0.000 2.009 16 K HA -0.118 4.202 4.320 0.000 0.000 0.210 16 K C 2.636 179.179 176.600 -0.095 0.000 1.049 16 K CA 2.025 58.270 56.287 -0.069 0.000 0.929 16 K CB -0.410 32.052 32.500 -0.065 0.000 0.714 16 K HN 0.397 nan 8.250 nan 0.000 0.440 17 T N 1.157 115.668 114.554 -0.071 0.000 2.674 17 T HA -0.219 4.131 4.350 0.000 0.000 0.265 17 T C 2.136 176.763 174.700 -0.122 0.000 1.039 17 T CA 1.363 63.409 62.100 -0.091 0.000 1.150 17 T CB -0.690 68.170 68.868 -0.014 0.000 0.864 17 T HN 0.364 nan 8.240 nan 0.000 0.427 18 C N 1.159 120.417 119.300 -0.070 0.000 2.401 18 C HA -0.016 4.444 4.460 0.000 0.000 0.276 18 C C 2.638 177.612 174.990 -0.026 0.000 1.233 18 C CA 0.762 59.751 59.018 -0.049 0.000 1.753 18 C CB -1.550 26.210 27.740 0.033 0.000 2.029 18 C HN 0.628 nan 8.230 nan 0.000 0.478 19 L N 0.013 121.219 121.223 -0.030 0.000 2.017 19 L HA -0.118 4.222 4.340 0.000 0.000 0.208 19 L C 2.430 179.276 176.870 -0.040 0.000 1.073 19 L CA 1.861 56.701 54.840 0.000 0.000 0.745 19 L CB -0.408 41.645 42.059 -0.010 0.000 0.894 19 L HN 0.381 nan 8.230 nan 0.000 0.432 20 L N -0.349 120.737 121.223 -0.229 0.000 2.093 20 L HA -0.225 4.115 4.340 0.000 0.000 0.208 20 L C 2.499 179.114 176.870 -0.425 0.000 1.085 20 L CA 1.277 55.794 54.840 -0.539 0.000 0.755 20 L CB -0.379 40.853 42.059 -1.379 0.000 0.904 20 L HN 0.295 nan 8.230 nan 0.000 0.435 21 I N -1.169 119.251 120.570 -0.250 0.000 2.252 21 I HA -0.281 3.889 4.170 0.000 0.000 0.245 21 I C 2.807 178.884 176.117 -0.066 0.000 1.102 21 I CA 1.216 62.481 61.300 -0.058 0.000 1.385 21 I CB -0.230 37.748 38.000 -0.037 0.000 1.064 21 I HN 0.200 nan 8.210 nan 0.000 0.414 22 S N 0.064 115.744 115.700 -0.032 0.000 2.382 22 S HA -0.258 4.213 4.470 0.000 0.000 0.228 22 S C 2.141 176.761 174.600 0.033 0.000 1.027 22 S CA 1.388 59.609 58.200 0.036 0.000 0.991 22 S CB -0.353 62.926 63.200 0.132 0.000 0.823 22 S HN 0.506 nan 8.310 nan 0.000 0.469 23 Y N 2.333 122.540 120.300 -0.154 0.000 2.263 23 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 23 Y C 2.615 178.352 175.900 -0.272 0.000 1.130 23 Y CA 2.012 59.970 58.100 -0.238 0.000 1.179 23 Y CB -0.840 37.334 38.460 -0.476 0.000 0.998 23 Y HN 0.467 nan 8.280 nan 0.000 0.532 24 T N -3.968 110.351 114.554 -0.391 0.000 3.035 24 T HA -0.049 4.301 4.350 0.000 0.000 0.259 24 T C 1.595 176.121 174.700 -0.290 0.000 1.078 24 T CA 1.173 62.964 62.100 -0.515 0.000 1.132 24 T CB -0.783 67.636 68.868 -0.749 0.000 0.900 24 T HN 0.433 nan 8.240 nan 0.000 0.480 25 T N -1.208 113.242 114.554 -0.174 0.000 3.022 25 T HA 0.207 4.557 4.350 0.000 0.000 0.250 25 T C 0.963 175.620 174.700 -0.073 0.000 1.060 25 T CA 0.034 62.079 62.100 -0.092 0.000 1.013 25 T CB -0.307 68.528 68.868 -0.055 0.000 0.982 25 T HN 0.324 nan 8.240 nan 0.000 0.508 26 N N 1.196 119.846 118.700 -0.083 0.000 2.800 26 N HA -0.139 4.601 4.740 0.000 0.000 0.250 26 N C -0.577 174.935 175.510 0.005 0.000 1.078 26 N CA 1.739 54.764 53.050 -0.043 0.000 0.804 26 N CB -1.001 37.454 38.487 -0.053 0.000 1.135 26 N HN 0.833 nan 8.380 nan 0.000 0.565 27 K N -0.945 119.464 120.400 0.017 0.000 2.543 27 K HA 0.472 4.792 4.320 0.000 0.000 0.255 27 K C -0.814 175.833 176.600 0.078 0.000 0.934 27 K CA -0.816 55.504 56.287 0.054 0.000 0.810 27 K CB 0.632 33.150 32.500 0.030 0.000 1.315 27 K HN -0.064 nan 8.250 nan 0.000 0.433 28 F N 3.945 123.889 119.950 -0.010 0.000 2.529 28 F HA 0.355 4.882 4.527 0.000 0.000 0.365 28 F C -1.857 173.938 175.800 -0.008 0.000 1.102 28 F CA -1.915 56.078 58.000 -0.012 0.000 1.271 28 F CB 0.772 39.765 39.000 -0.011 0.000 1.120 28 F HN 0.518 nan 8.300 nan 0.000 0.579 29 P HA -0.001 nan 4.420 nan 0.000 0.258 29 P C 0.559 177.550 177.300 -0.515 0.000 1.563 29 P CA 0.422 63.178 63.100 -0.573 0.000 1.241 29 P CB 0.429 31.779 31.700 -0.583 0.000 1.811 30 S N 2.807 118.436 115.700 -0.118 0.000 2.377 30 S HA -0.262 4.208 4.470 0.000 0.000 0.224 30 S C 1.596 176.237 174.600 0.069 0.000 1.042 30 S CA 1.686 59.942 58.200 0.094 0.000 1.086 30 S CB -0.214 63.053 63.200 0.112 0.000 0.995 30 S HN 0.393 nan 8.310 nan 0.000 0.428 31 E N -1.522 118.706 120.200 0.048 0.000 2.051 31 E HA 0.010 4.360 4.350 0.000 0.000 0.189 31 E C -0.047 176.632 176.600 0.131 0.000 0.979 31 E CA 0.765 57.215 56.400 0.082 0.000 0.803 31 E CB 0.090 29.837 29.700 0.079 0.000 0.761 31 E HN 0.635 nan 8.360 nan 0.000 0.451 32 Y N 0.141 120.411 120.300 -0.050 0.000 2.354 32 Y HA 0.290 4.841 4.550 0.000 0.000 0.330 32 Y C -1.260 174.582 175.900 -0.097 0.000 1.011 32 Y CA -1.048 57.023 58.100 -0.050 0.000 1.099 32 Y CB 1.233 39.675 38.460 -0.031 0.000 1.179 32 Y HN -0.342 nan 8.280 nan 0.000 0.442 33 V N 9.086 128.634 119.914 -0.611 0.000 2.405 33 V HA 0.259 4.379 4.120 0.000 0.000 0.264 33 V C -1.973 173.611 176.094 -0.850 0.000 1.048 33 V CA -1.464 60.478 62.300 -0.596 0.000 0.966 33 V CB 0.252 31.859 31.823 -0.360 0.000 1.015 33 V HN 0.700 nan 8.190 nan 0.000 0.477 34 P HA 0.125 nan 4.420 nan 0.000 0.267 34 P C 0.854 178.032 177.300 -0.204 0.000 1.200 34 P CA 0.161 63.050 63.100 -0.351 0.000 0.772 34 P CB 0.629 32.274 31.700 -0.091 0.000 0.855 35 T N 0.089 114.598 114.554 -0.075 0.000 3.044 35 T HA 0.092 4.442 4.350 0.000 0.000 0.255 35 T C 0.577 175.308 174.700 0.052 0.000 1.073 35 T CA 0.519 62.617 62.100 -0.002 0.000 1.125 35 T CB 0.195 69.094 68.868 0.051 0.000 0.908 35 T HN 0.101 nan 8.240 nan 0.000 0.480 36 V N 2.070 122.027 119.914 0.071 0.000 2.435 36 V HA 0.546 4.666 4.120 0.000 0.000 0.290 36 V C -1.102 175.076 176.094 0.140 0.000 1.030 36 V CA -1.043 61.315 62.300 0.095 0.000 0.881 36 V CB 1.480 33.342 31.823 0.064 0.000 0.983 36 V HN 0.323 nan 8.190 nan 0.000 0.445 37 F N 3.676 123.631 119.950 0.008 0.000 2.610 37 F HA 0.515 5.042 4.527 0.000 0.000 0.355 37 F C -0.023 175.783 175.800 0.011 0.000 1.140 37 F CA -0.649 57.352 58.000 0.002 0.000 1.037 37 F CB 0.843 39.838 39.000 -0.007 0.000 1.287 37 F HN 0.481 nan 8.300 nan 0.000 0.457 38 D N 3.980 124.143 120.400 -0.395 0.000 2.339 38 D HA 0.070 4.710 4.640 0.000 0.000 0.245 38 D C -0.175 175.845 176.300 -0.467 0.000 1.115 38 D CA 0.024 53.843 54.000 -0.302 0.000 0.917 38 D CB 0.718 41.385 40.800 -0.221 0.000 1.192 38 D HN 0.440 nan 8.370 nan 0.000 0.428 39 N N 1.409 119.912 118.700 -0.328 0.000 2.223 39 N HA -0.150 4.590 4.740 0.000 0.000 0.271 39 N C -0.544 174.744 175.510 -0.370 0.000 1.315 39 N CA 0.750 53.503 53.050 -0.495 0.000 0.835 39 N CB -0.044 38.048 38.487 -0.659 0.000 1.066 39 N HN 0.413 nan 8.380 nan 0.000 0.486 40 Y N 0.396 120.454 120.300 -0.404 0.000 2.393 40 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 40 Y C -0.634 175.198 175.900 -0.113 0.000 0.988 40 Y CA -1.054 56.891 58.100 -0.258 0.000 1.078 40 Y CB 1.322 39.666 38.460 -0.193 0.000 1.203 40 Y HN 0.578 nan 8.280 nan 0.000 0.453 41 A N 5.411 128.052 122.820 -0.299 0.000 2.258 41 A HA 0.677 4.997 4.320 0.000 0.000 0.316 41 A C -1.654 175.884 177.584 -0.077 0.000 1.279 41 A CA -0.575 51.395 52.037 -0.113 0.000 0.876 41 A CB 0.431 19.340 19.000 -0.152 0.000 1.170 41 A HN 0.520 nan 8.150 nan 0.000 0.520 42 V N 3.150 123.153 119.914 0.149 0.000 2.378 42 V HA 0.312 4.432 4.120 0.000 0.000 0.288 42 V C 0.380 176.539 176.094 0.108 0.000 1.016 42 V CA -0.402 61.999 62.300 0.169 0.000 0.840 42 V CB 1.540 33.492 31.823 0.216 0.000 0.994 42 V HN 0.910 nan 8.190 nan 0.000 0.431 43 T N 5.469 120.061 114.554 0.064 0.000 2.870 43 T HA 0.451 4.801 4.350 0.000 0.000 0.300 43 T C -0.050 174.701 174.700 0.085 0.000 0.989 43 T CA -0.065 62.078 62.100 0.070 0.000 1.139 43 T CB 0.883 69.774 68.868 0.038 0.000 0.920 43 T HN 0.727 nan 8.240 nan 0.000 0.537 44 V N 1.389 121.374 119.914 0.119 0.000 2.876 44 V HA 0.692 4.812 4.120 0.000 0.000 0.312 44 V C -0.648 175.514 176.094 0.113 0.000 1.085 44 V CA -1.335 61.027 62.300 0.103 0.000 0.945 44 V CB 2.185 34.073 31.823 0.108 0.000 1.017 44 V HN 0.605 nan 8.190 nan 0.000 0.428 45 M N 4.525 124.169 119.600 0.073 0.000 2.157 45 M HA 0.622 5.102 4.480 0.000 0.000 0.354 45 M C -0.784 175.529 176.300 0.020 0.000 1.170 45 M CA -0.344 55.000 55.300 0.073 0.000 1.060 45 M CB 0.740 33.371 32.600 0.053 0.000 1.615 45 M HN 0.659 nan 8.290 nan 0.000 0.460 46 I N 1.317 121.897 120.570 0.016 0.000 2.468 46 I HA 0.388 4.558 4.170 0.000 0.000 0.285 46 I C 0.817 176.938 176.117 0.007 0.000 1.039 46 I CA -0.639 60.602 61.300 -0.100 0.000 1.074 46 I CB 2.061 39.773 38.000 -0.480 0.000 1.228 46 I HN 0.945 nan 8.210 nan 0.000 0.436 47 G N 4.230 113.032 108.800 0.003 0.000 2.323 47 G HA2 -0.142 3.818 3.960 0.000 0.000 0.292 47 G HA3 -0.142 3.818 3.960 0.000 0.000 0.292 47 G C 1.019 175.953 174.900 0.056 0.000 1.040 47 G CA 0.640 45.759 45.100 0.032 0.000 0.942 47 G HN 1.548 nan 8.290 nan 0.000 0.506 48 G N -1.628 107.201 108.800 0.049 0.000 2.180 48 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 48 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 48 G C 0.168 175.113 174.900 0.075 0.000 0.989 48 G CA 1.149 46.280 45.100 0.052 0.000 0.692 48 G HN 0.951 nan 8.290 nan 0.000 0.526 49 E N 0.187 120.460 120.200 0.123 0.000 2.195 49 E HA 0.458 4.808 4.350 0.000 0.000 0.271 49 E C -2.671 174.070 176.600 0.235 0.000 0.923 49 E CA -2.245 54.253 56.400 0.163 0.000 0.790 49 E CB 1.935 31.764 29.700 0.215 0.000 1.155 49 E HN 0.065 nan 8.360 nan 0.000 0.402 50 P HA 0.220 nan 4.420 nan 0.000 0.281 50 P C -1.063 176.337 177.300 0.167 0.000 1.252 50 P CA 0.061 63.249 63.100 0.146 0.000 0.778 50 P CB 0.257 31.990 31.700 0.055 0.000 0.895 51 Y N 0.223 120.541 120.300 0.030 0.000 2.570 51 Y HA 0.464 5.014 4.550 0.000 0.000 0.345 51 Y C 0.567 176.494 175.900 0.044 0.000 1.014 51 Y CA -0.529 57.594 58.100 0.037 0.000 1.063 51 Y CB 1.735 40.222 38.460 0.046 0.000 1.272 51 Y HN 0.103 nan 8.280 nan 0.000 0.477 52 T N 3.822 118.487 114.554 0.184 0.000 2.770 52 T HA 0.298 4.648 4.350 0.000 0.000 0.297 52 T C -1.130 173.681 174.700 0.186 0.000 0.997 52 T CA -0.431 61.752 62.100 0.138 0.000 0.949 52 T CB 0.113 69.027 68.868 0.077 0.000 0.941 52 T HN 0.328 nan 8.240 nan 0.000 0.457 53 L N 4.756 126.095 121.223 0.193 0.000 2.283 53 L HA 0.620 4.960 4.340 0.000 0.000 0.287 53 L C 0.533 177.548 176.870 0.242 0.000 1.073 53 L CA -0.087 54.887 54.840 0.224 0.000 0.822 53 L CB 0.071 42.270 42.059 0.235 0.000 1.186 53 L HN 0.643 nan 8.230 nan 0.000 0.436 54 G N 6.689 115.656 108.800 0.278 0.000 2.327 54 G HA2 0.505 4.465 3.960 0.000 0.000 0.302 54 G HA3 0.505 4.465 3.960 0.000 0.000 0.302 54 G C -0.804 174.366 174.900 0.450 0.000 1.113 54 G CA -0.572 44.729 45.100 0.336 0.000 0.921 54 G HN 0.595 nan 8.290 nan 0.000 0.425 55 L N 2.394 123.812 121.223 0.325 0.000 2.287 55 L HA 0.507 4.847 4.340 0.000 0.000 0.287 55 L C -0.898 176.169 176.870 0.327 0.000 1.022 55 L CA -0.673 54.421 54.840 0.423 0.000 0.814 55 L CB 1.356 43.667 42.059 0.422 0.000 1.217 55 L HN 0.332 nan 8.230 nan 0.000 0.420 56 F N 1.031 121.149 119.950 0.280 0.000 2.493 56 F HA 0.364 4.891 4.527 0.000 0.000 0.329 56 F C 0.267 176.207 175.800 0.234 0.000 1.126 56 F CA -0.936 57.222 58.000 0.264 0.000 0.937 56 F CB 1.527 40.636 39.000 0.182 0.000 1.146 56 F HN 0.358 nan 8.300 nan 0.000 0.442 57 D N 0.375 121.021 120.400 0.411 0.000 2.332 57 D HA 0.425 5.065 4.640 0.000 0.000 0.252 57 D C 0.549 176.997 176.300 0.247 0.000 1.050 57 D CA -0.204 53.953 54.000 0.263 0.000 0.970 57 D CB 1.656 42.623 40.800 0.278 0.000 1.141 57 D HN 0.607 nan 8.370 nan 0.000 0.485 58 T N -1.357 113.299 114.554 0.169 0.000 3.144 58 T HA 0.480 4.830 4.350 0.000 0.000 0.290 58 T C 0.605 175.384 174.700 0.132 0.000 0.966 58 T CA -0.095 62.104 62.100 0.165 0.000 0.907 58 T CB -0.046 68.920 68.868 0.164 0.000 1.152 58 T HN 0.461 nan 8.240 nan 0.000 0.532 59 A N 0.814 123.700 122.820 0.109 0.000 2.584 59 A HA 0.503 4.824 4.320 0.000 0.000 0.239 59 A C 1.760 179.418 177.584 0.125 0.000 1.043 59 A CA 0.759 52.854 52.037 0.096 0.000 0.756 59 A CB -1.059 17.988 19.000 0.078 0.000 0.963 59 A HN 1.638 nan 8.150 nan 0.000 0.511 60 G N 1.515 110.398 108.800 0.138 0.000 2.254 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 60 G C 0.674 175.734 174.900 0.267 0.000 1.003 60 G CA 0.627 45.833 45.100 0.177 0.000 0.622 60 G HN 0.801 nan 8.290 nan 0.000 0.507 61 Q N 0.145 120.093 119.800 0.247 0.000 2.319 61 Q HA 0.317 4.657 4.340 0.000 0.000 0.202 61 Q C 1.819 177.975 176.000 0.261 0.000 0.896 61 Q CA 0.583 56.579 55.803 0.322 0.000 0.942 61 Q CB 0.196 29.073 28.738 0.232 0.000 1.083 61 Q HN 0.597 nan 8.270 nan 0.000 0.510 62 E N 1.153 121.478 120.200 0.207 0.000 2.160 62 E HA -0.185 4.165 4.350 0.000 0.000 0.195 62 E C 0.860 177.477 176.600 0.028 0.000 0.991 62 E CA 1.191 57.742 56.400 0.251 0.000 0.810 62 E CB 0.075 29.928 29.700 0.256 0.000 0.742 62 E HN 0.287 nan 8.360 nan 0.000 0.466 63 D N -0.918 119.314 120.400 -0.281 0.000 2.339 63 D HA -0.021 4.619 4.640 0.000 0.000 0.217 63 D C -0.442 175.384 176.300 -0.790 0.000 1.050 63 D CA 0.326 53.979 54.000 -0.578 0.000 0.856 63 D CB 0.199 40.549 40.800 -0.751 0.000 0.922 63 D HN 0.301 nan 8.370 nan 0.000 0.518 64 Y N 1.466 121.796 120.300 0.050 0.000 2.712 64 Y HA 0.121 4.671 4.550 0.000 0.000 0.328 64 Y C 1.003 176.910 175.900 0.012 0.000 0.995 64 Y CA -1.149 56.967 58.100 0.026 0.000 1.283 64 Y CB 0.723 39.200 38.460 0.027 0.000 1.092 64 Y HN -0.219 nan 8.280 nan 0.000 0.519 65 D N 0.133 120.569 120.400 0.061 0.000 2.384 65 D HA -0.147 4.494 4.640 0.000 0.000 0.222 65 D C 1.389 177.713 176.300 0.040 0.000 0.976 65 D CA 0.969 54.985 54.000 0.027 0.000 0.915 65 D CB 0.298 41.090 40.800 -0.014 0.000 0.896 65 D HN 0.313 nan 8.370 nan 0.000 0.523 66 R N -0.606 119.933 120.500 0.065 0.000 2.279 66 R HA 0.315 4.655 4.340 0.000 0.000 0.195 66 R C 2.145 178.456 176.300 0.017 0.000 0.905 66 R CA 0.002 56.128 56.100 0.043 0.000 1.044 66 R CB 0.175 30.505 30.300 0.051 0.000 1.056 66 R HN 0.285 nan 8.270 nan 0.000 0.535 67 L N -0.061 121.189 121.223 0.045 0.000 2.253 67 L HA 0.134 4.474 4.340 0.000 0.000 0.205 67 L C 2.679 179.531 176.870 -0.030 0.000 1.078 67 L CA 0.482 55.332 54.840 0.017 0.000 0.805 67 L CB -0.374 41.712 42.059 0.045 0.000 0.963 67 L HN 0.030 nan 8.230 nan 0.000 0.459 68 R N 1.136 121.630 120.500 -0.010 0.000 2.096 68 R HA -0.187 4.153 4.340 0.000 0.000 0.240 68 R C -0.628 175.375 176.300 -0.495 0.000 1.139 68 R CA 1.933 57.982 56.100 -0.085 0.000 0.952 68 R CB -1.199 29.133 30.300 0.054 0.000 0.854 68 R HN 0.230 nan 8.270 nan 0.000 0.436 69 P HA -0.038 nan 4.420 nan 0.000 0.230 69 P C 0.896 177.811 177.300 -0.641 0.000 1.158 69 P CA 0.835 63.286 63.100 -1.082 0.000 0.769 69 P CB -0.036 31.229 31.700 -0.725 0.000 0.807 70 L N -1.376 119.651 121.223 -0.328 0.000 2.265 70 L HA -0.133 4.207 4.340 0.000 0.000 0.215 70 L C 1.972 178.778 176.870 -0.107 0.000 1.117 70 L CA 1.279 56.033 54.840 -0.144 0.000 0.782 70 L CB -0.852 41.168 42.059 -0.065 0.000 0.914 70 L HN -0.013 nan 8.230 nan 0.000 0.441 71 S N -1.672 113.932 115.700 -0.159 0.000 2.496 71 S HA -0.005 4.466 4.470 0.000 0.000 0.224 71 S C 1.714 176.391 174.600 0.127 0.000 0.996 71 S CA 0.271 58.472 58.200 0.002 0.000 0.927 71 S CB -0.086 63.178 63.200 0.107 0.000 0.774 71 S HN 0.442 nan 8.310 nan 0.000 0.524 72 Y N 1.374 121.708 120.300 0.056 0.000 2.314 72 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 72 Y C -1.545 174.386 175.900 0.052 0.000 1.129 72 Y CA -0.932 57.254 58.100 0.143 0.000 1.201 72 Y CB -1.634 36.968 38.460 0.236 0.000 0.999 72 Y HN 0.136 nan 8.280 nan 0.000 0.541 73 P HA -0.084 nan 4.420 nan 0.000 0.262 73 P C -0.405 176.901 177.300 0.009 0.000 1.182 73 P CA 1.270 64.425 63.100 0.093 0.000 0.761 73 P CB 0.273 32.013 31.700 0.066 0.000 0.795 74 Q N -1.070 118.735 119.800 0.009 0.000 2.503 74 Q HA -0.166 4.174 4.340 0.000 0.000 0.267 74 Q C -0.444 175.494 176.000 -0.104 0.000 1.030 74 Q CA 0.790 56.574 55.803 -0.032 0.000 1.041 74 Q CB -2.301 26.423 28.738 -0.024 0.000 1.406 74 Q HN 0.470 nan 8.270 nan 0.000 0.524 75 T N 0.228 114.686 114.554 -0.160 0.000 2.884 75 T HA 0.076 4.426 4.350 0.000 0.000 0.298 75 T C 0.842 175.398 174.700 -0.240 0.000 0.998 75 T CA -0.295 61.598 62.100 -0.346 0.000 1.124 75 T CB 0.703 69.105 68.868 -0.777 0.000 0.931 75 T HN 0.109 nan 8.240 nan 0.000 0.531 76 D N 1.145 121.428 120.400 -0.196 0.000 2.301 76 D HA 0.160 4.800 4.640 0.000 0.000 0.206 76 D C 0.320 176.565 176.300 -0.091 0.000 0.979 76 D CA 0.553 54.500 54.000 -0.089 0.000 0.874 76 D CB 0.735 41.521 40.800 -0.022 0.000 0.968 76 D HN 0.275 nan 8.370 nan 0.000 0.510 77 V N 0.531 120.336 119.914 -0.181 0.000 2.882 77 V HA 0.311 4.431 4.120 0.000 0.000 0.295 77 V C -1.864 174.115 176.094 -0.191 0.000 1.273 77 V CA -0.763 61.475 62.300 -0.103 0.000 0.949 77 V CB 1.740 33.549 31.823 -0.023 0.000 1.071 77 V HN -0.176 nan 8.190 nan 0.000 0.432 78 F N 5.646 125.625 119.950 0.047 0.000 2.432 78 F HA 0.674 5.201 4.527 0.000 0.000 0.329 78 F C 0.126 175.949 175.800 0.039 0.000 1.076 78 F CA -0.734 57.280 58.000 0.023 0.000 1.018 78 F CB 1.917 40.910 39.000 -0.012 0.000 1.201 78 F HN 0.244 nan 8.300 nan 0.000 0.489 79 L N 3.884 125.232 121.223 0.208 0.000 2.318 79 L HA 0.412 4.752 4.340 0.000 0.000 0.277 79 L C -1.068 175.838 176.870 0.060 0.000 1.008 79 L CA -0.807 54.072 54.840 0.065 0.000 0.846 79 L CB 1.450 43.456 42.059 -0.087 0.000 1.220 79 L HN 0.278 nan 8.230 nan 0.000 0.423 80 V N 2.729 122.712 119.914 0.116 0.000 2.339 80 V HA 0.192 4.312 4.120 0.000 0.000 0.261 80 V C 0.258 176.400 176.094 0.080 0.000 1.058 80 V CA -0.329 61.996 62.300 0.042 0.000 0.897 80 V CB 0.833 32.718 31.823 0.103 0.000 1.052 80 V HN 0.792 nan 8.190 nan 0.000 0.480 81 C N 5.905 125.179 119.300 -0.043 0.000 2.364 81 C HA 0.887 5.347 4.460 0.000 0.000 0.356 81 C C -0.155 174.907 174.990 0.119 0.000 1.201 81 C CA -0.829 58.184 59.018 -0.009 0.000 2.227 81 C CB 0.418 28.092 27.740 -0.110 0.000 2.387 81 C HN 0.868 nan 8.230 nan 0.000 0.546 82 F N -0.176 119.813 119.950 0.065 0.000 2.650 82 F HA 0.604 5.131 4.527 0.000 0.000 0.310 82 F C -0.581 175.284 175.800 0.110 0.000 1.112 82 F CA -0.708 57.366 58.000 0.124 0.000 0.986 82 F CB 0.803 39.957 39.000 0.257 0.000 1.285 82 F HN 0.454 nan 8.300 nan 0.000 0.440 83 S N 2.099 117.853 115.700 0.091 0.000 2.523 83 S HA 0.356 4.826 4.470 0.000 0.000 0.275 83 S C 1.129 175.770 174.600 0.069 0.000 1.281 83 S CA -0.153 58.026 58.200 -0.035 0.000 1.050 83 S CB 1.116 64.342 63.200 0.043 0.000 0.937 83 S HN 1.513 nan 8.310 nan 0.000 0.492 84 V N 3.996 123.857 119.914 -0.088 0.000 2.867 84 V HA -0.028 4.092 4.120 0.000 0.000 0.260 84 V C 1.291 177.428 176.094 0.072 0.000 1.099 84 V CA 1.773 64.110 62.300 0.061 0.000 1.122 84 V CB -1.143 30.673 31.823 -0.013 0.000 0.708 84 V HN 0.928 nan 8.190 nan 0.000 0.490 85 V N -2.072 117.873 119.914 0.052 0.000 3.177 85 V HA 0.538 4.658 4.120 0.000 0.000 0.342 85 V C 0.596 176.732 176.094 0.068 0.000 1.379 85 V CA 0.541 62.867 62.300 0.043 0.000 1.191 85 V CB -0.363 31.471 31.823 0.018 0.000 1.167 85 V HN 0.459 nan 8.190 nan 0.000 0.471 86 S N 0.820 116.593 115.700 0.121 0.000 2.383 86 S HA 0.537 5.007 4.470 0.000 0.000 0.196 86 S C -1.856 172.854 174.600 0.183 0.000 1.364 86 S CA -0.776 57.505 58.200 0.136 0.000 1.212 86 S CB 1.712 64.997 63.200 0.142 0.000 1.171 86 S HN 0.225 nan 8.310 nan 0.000 0.456 87 P HA -0.163 nan 4.420 nan 0.000 0.216 87 P C 1.759 179.164 177.300 0.175 0.000 1.150 87 P CA 1.571 64.757 63.100 0.143 0.000 0.843 87 P CB 0.061 31.810 31.700 0.082 0.000 0.787 88 S N -0.742 115.038 115.700 0.133 0.000 2.383 88 S HA -0.152 4.319 4.470 0.000 0.000 0.227 88 S C 2.092 176.781 174.600 0.147 0.000 1.026 88 S CA 1.582 59.849 58.200 0.111 0.000 0.981 88 S CB -1.630 61.620 63.200 0.082 0.000 0.818 88 S HN 0.272 nan 8.310 nan 0.000 0.472 89 S N 0.774 116.599 115.700 0.210 0.000 2.423 89 S HA -0.013 4.457 4.470 0.000 0.000 0.231 89 S C 1.563 176.350 174.600 0.312 0.000 1.014 89 S CA 0.660 59.025 58.200 0.276 0.000 0.965 89 S CB -0.907 62.474 63.200 0.302 0.000 0.785 89 S HN 0.511 nan 8.310 nan 0.000 0.495 90 F N 2.683 122.671 119.950 0.063 0.000 2.206 90 F HA 0.171 4.699 4.527 0.000 0.000 0.298 90 F C 2.315 178.013 175.800 -0.169 0.000 1.090 90 F CA 1.378 59.223 58.000 -0.259 0.000 1.323 90 F CB -0.452 38.296 39.000 -0.421 0.000 1.028 90 F HN 0.201 nan 8.300 nan 0.000 0.492 91 E N 0.495 120.649 120.200 -0.077 0.000 2.106 91 E HA -0.169 4.181 4.350 0.000 0.000 0.192 91 E C 1.856 178.370 176.600 -0.143 0.000 0.984 91 E CA 1.237 57.541 56.400 -0.161 0.000 0.806 91 E CB -0.480 29.196 29.700 -0.040 0.000 0.750 91 E HN 0.253 nan 8.360 nan 0.000 0.458 92 N N -0.351 118.332 118.700 -0.029 0.000 2.453 92 N HA -0.090 4.650 4.740 0.000 0.000 0.183 92 N C 1.579 177.112 175.510 0.038 0.000 1.041 92 N CA 0.622 53.662 53.050 -0.017 0.000 0.900 92 N CB 0.049 38.598 38.487 0.105 0.000 0.961 92 N HN 0.074 nan 8.380 nan 0.000 0.443 93 V N 1.356 121.305 119.914 0.057 0.000 2.295 93 V HA -0.232 3.888 4.120 0.000 0.000 0.246 93 V C 2.479 178.524 176.094 -0.082 0.000 1.049 93 V CA 1.702 64.045 62.300 0.072 0.000 1.024 93 V CB -0.334 31.422 31.823 -0.112 0.000 0.648 93 V HN 0.358 nan 8.190 nan 0.000 0.447 94 K N -0.263 120.009 120.400 -0.213 0.000 2.044 94 K HA -0.167 4.153 4.320 0.000 0.000 0.204 94 K C 2.056 178.557 176.600 -0.165 0.000 1.049 94 K CA 1.488 57.657 56.287 -0.197 0.000 0.945 94 K CB -0.070 32.278 32.500 -0.253 0.000 0.724 94 K HN 0.269 nan 8.250 nan 0.000 0.440 95 E N 0.344 120.440 120.200 -0.174 0.000 2.285 95 E HA -0.064 4.286 4.350 0.000 0.000 0.194 95 E C 1.404 177.869 176.600 -0.224 0.000 0.997 95 E CA 0.931 57.228 56.400 -0.172 0.000 0.845 95 E CB 0.375 29.982 29.700 -0.154 0.000 0.782 95 E HN 0.337 nan 8.360 nan 0.000 0.491 96 K N -2.051 118.167 120.400 -0.303 0.000 2.625 96 K HA 0.037 4.357 4.320 0.000 0.000 0.202 96 K C 1.561 177.861 176.600 -0.501 0.000 1.412 96 K CA 0.058 56.054 56.287 -0.486 0.000 0.989 96 K CB -0.474 31.571 32.500 -0.759 0.000 1.682 96 K HN 0.010 nan 8.250 nan 0.000 0.496 97 W N 1.510 122.731 121.300 -0.132 0.000 2.380 97 W HA -0.128 4.533 4.660 0.000 0.000 0.317 97 W C 2.042 178.372 176.519 -0.314 0.000 1.196 97 W CA 0.630 57.861 57.345 -0.189 0.000 1.307 97 W CB -0.555 28.807 29.460 -0.163 0.000 1.157 97 W HN -0.137 nan 8.180 nan 0.000 0.483 98 V N 1.073 120.904 119.914 -0.139 0.000 2.332 98 V HA -0.243 3.877 4.120 0.000 0.000 0.248 98 V C -0.575 175.362 176.094 -0.261 0.000 1.055 98 V CA 1.954 64.023 62.300 -0.384 0.000 1.038 98 V CB -2.132 29.474 31.823 -0.361 0.000 0.651 98 V HN -0.001 nan 8.190 nan 0.000 0.450 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 1.693 178.956 177.300 -0.062 0.000 1.150 99 P CA 1.616 64.650 63.100 -0.110 0.000 0.837 99 P CB 0.101 31.729 31.700 -0.120 0.000 0.786 100 E N 0.057 120.216 120.200 -0.068 0.000 2.046 100 E HA -0.140 4.210 4.350 0.000 0.000 0.190 100 E C 1.920 178.567 176.600 0.078 0.000 0.982 100 E CA 0.991 57.433 56.400 0.070 0.000 0.800 100 E CB -0.488 29.253 29.700 0.067 0.000 0.756 100 E HN 0.216 nan 8.360 nan 0.000 0.449 101 I N -1.420 118.997 120.570 -0.254 0.000 2.546 101 I HA -0.079 4.091 4.170 0.000 0.000 0.255 101 I C 2.030 178.006 176.117 -0.235 0.000 1.163 101 I CA 1.104 62.071 61.300 -0.555 0.000 1.457 101 I CB -0.350 36.903 38.000 -1.246 0.000 1.092 101 I HN -0.079 nan 8.210 nan 0.000 0.434 102 T N 0.205 114.663 114.554 -0.160 0.000 2.867 102 T HA -0.193 4.157 4.350 0.000 0.000 0.268 102 T C 1.770 176.480 174.700 0.017 0.000 1.057 102 T CA 2.099 64.171 62.100 -0.048 0.000 1.136 102 T CB -0.477 68.366 68.868 -0.041 0.000 0.874 102 T HN 0.611 nan 8.240 nan 0.000 0.466 103 H N 0.778 119.824 119.070 -0.041 0.000 2.333 103 H HA -0.009 4.547 4.556 0.000 0.000 0.302 103 H C 2.224 177.498 175.328 -0.090 0.000 1.075 103 H CA 1.638 57.639 56.048 -0.078 0.000 1.348 103 H CB -0.239 29.444 29.762 -0.132 0.000 1.393 103 H HN 0.422 nan 8.280 nan 0.000 0.509 104 H N -1.480 117.525 119.070 -0.108 0.000 2.403 104 H HA 0.106 4.662 4.556 0.000 0.000 0.298 104 H C 0.348 175.674 175.328 -0.003 0.000 1.059 104 H CA 1.217 57.228 56.048 -0.061 0.000 1.363 104 H CB 0.132 30.034 29.762 0.232 0.000 1.410 104 H HN 0.284 nan 8.280 nan 0.000 0.528 105 C N 1.902 121.287 119.300 0.143 0.000 3.169 105 C HA 0.215 4.675 4.460 0.000 0.000 0.232 105 C C -1.320 173.734 174.990 0.107 0.000 1.316 105 C CA -1.220 57.894 59.018 0.159 0.000 1.545 105 C CB 0.838 28.780 27.740 0.336 0.000 1.785 105 C HN 0.252 nan 8.230 nan 0.000 0.454 106 P HA -0.157 nan 4.420 nan 0.000 0.216 106 P C 1.131 178.476 177.300 0.074 0.000 1.153 106 P CA 1.583 64.710 63.100 0.046 0.000 0.858 106 P CB 0.165 31.872 31.700 0.012 0.000 0.789 107 K N -1.769 118.675 120.400 0.074 0.000 2.387 107 K HA 0.135 4.455 4.320 0.000 0.000 0.198 107 K C 0.022 176.679 176.600 0.095 0.000 1.022 107 K CA 0.196 56.526 56.287 0.073 0.000 1.128 107 K CB 0.045 32.576 32.500 0.051 0.000 0.853 107 K HN 0.078 nan 8.250 nan 0.000 0.523 108 T N 4.070 118.708 114.554 0.140 0.000 2.743 108 T HA 0.200 4.550 4.350 0.000 0.000 0.293 108 T C -2.337 172.507 174.700 0.241 0.000 0.945 108 T CA -1.512 60.691 62.100 0.172 0.000 1.030 108 T CB 1.301 70.306 68.868 0.229 0.000 0.912 108 T HN 0.051 nan 8.240 nan 0.000 0.483 109 P HA 0.428 nan 4.420 nan 0.000 0.274 109 P C -1.012 176.457 177.300 0.282 0.000 1.237 109 P CA -0.513 62.683 63.100 0.161 0.000 0.793 109 P CB 0.596 32.321 31.700 0.043 0.000 0.977 110 F N -0.258 119.746 119.950 0.090 0.000 2.613 110 F HA 0.681 5.208 4.527 0.000 0.000 0.310 110 F C -1.852 173.981 175.800 0.054 0.000 1.085 110 F CA -1.406 56.655 58.000 0.102 0.000 0.945 110 F CB 1.114 40.184 39.000 0.117 0.000 1.298 110 F HN 0.031 nan 8.300 nan 0.000 0.455 111 L N 3.127 124.426 121.223 0.126 0.000 2.334 111 L HA 0.547 4.887 4.340 0.000 0.000 0.273 111 L C -1.048 175.949 176.870 0.212 0.000 1.013 111 L CA -1.304 53.543 54.840 0.012 0.000 0.816 111 L CB 1.924 43.952 42.059 -0.052 0.000 1.278 111 L HN 0.702 nan 8.230 nan 0.000 0.431 112 L N 3.508 124.866 121.223 0.226 0.000 2.265 112 L HA 0.450 4.790 4.340 0.000 0.000 0.288 112 L C -0.637 176.423 176.870 0.315 0.000 1.058 112 L CA 0.026 55.115 54.840 0.416 0.000 0.809 112 L CB 1.306 43.689 42.059 0.540 0.000 1.179 112 L HN 0.255 nan 8.230 nan 0.000 0.429 113 V N 5.216 125.261 119.914 0.219 0.000 2.378 113 V HA 0.601 4.721 4.120 0.000 0.000 0.288 113 V C 0.637 176.611 176.094 -0.201 0.000 1.016 113 V CA -0.503 61.764 62.300 -0.055 0.000 0.840 113 V CB 1.236 32.964 31.823 -0.159 0.000 0.994 113 V HN 0.903 nan 8.190 nan 0.000 0.431 114 G N 3.013 111.614 108.800 -0.331 0.000 2.325 114 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 114 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 114 G C 0.160 174.787 174.900 -0.455 0.000 1.134 114 G CA 0.029 44.680 45.100 -0.747 0.000 0.876 114 G HN 0.761 nan 8.290 nan 0.000 0.452 115 T N -0.250 114.041 114.554 -0.439 0.000 2.937 115 T HA 0.467 4.817 4.350 0.000 0.000 0.283 115 T C 0.377 174.975 174.700 -0.171 0.000 1.012 115 T CA -0.461 61.496 62.100 -0.238 0.000 0.997 115 T CB 1.291 70.055 68.868 -0.173 0.000 1.136 115 T HN 0.682 nan 8.240 nan 0.000 0.551 116 Q N 0.013 119.746 119.800 -0.111 0.000 2.453 116 Q HA -0.173 4.167 4.340 0.000 0.000 0.294 116 Q C 1.122 177.074 176.000 -0.080 0.000 1.295 116 Q CA 0.687 56.441 55.803 -0.082 0.000 0.853 116 Q CB -1.877 26.828 28.738 -0.056 0.000 1.193 116 Q HN 0.832 nan 8.270 nan 0.000 0.461 117 I N -2.239 118.278 120.570 -0.088 0.000 2.756 117 I HA -0.193 3.978 4.170 0.000 0.000 0.262 117 I C 1.772 177.854 176.117 -0.059 0.000 1.225 117 I CA 1.641 62.901 61.300 -0.067 0.000 1.472 117 I CB -0.410 37.551 38.000 -0.065 0.000 1.094 117 I HN 0.211 nan 8.210 nan 0.000 0.454 118 D N 2.302 122.658 120.400 -0.073 0.000 2.219 118 D HA -0.194 4.446 4.640 0.000 0.000 0.205 118 D C 2.053 178.316 176.300 -0.062 0.000 0.970 118 D CA 1.050 55.004 54.000 -0.076 0.000 0.851 118 D CB -0.509 40.225 40.800 -0.110 0.000 0.943 118 D HN 0.496 nan 8.370 nan 0.000 0.488 119 L N 0.005 121.195 121.223 -0.055 0.000 2.551 119 L HA 0.041 4.381 4.340 0.000 0.000 0.228 119 L C 2.596 179.450 176.870 -0.027 0.000 1.153 119 L CA 0.193 55.010 54.840 -0.039 0.000 0.851 119 L CB -0.234 41.807 42.059 -0.030 0.000 0.959 119 L HN -0.102 nan 8.230 nan 0.000 0.451 120 R N 0.073 120.556 120.500 -0.028 0.000 2.237 120 R HA -0.092 4.248 4.340 0.000 0.000 0.219 120 R C 0.373 176.661 176.300 -0.020 0.000 1.080 120 R CA 0.776 56.864 56.100 -0.020 0.000 0.995 120 R CB 0.016 30.305 30.300 -0.019 0.000 0.875 120 R HN 0.383 nan 8.270 nan 0.000 0.462 121 D N -0.109 120.276 120.400 -0.025 0.000 2.462 121 D HA 0.013 4.653 4.640 0.000 0.000 0.221 121 D C -0.662 175.624 176.300 -0.023 0.000 1.173 121 D CA 0.095 54.081 54.000 -0.023 0.000 0.831 121 D CB 0.340 41.124 40.800 -0.026 0.000 1.001 121 D HN 0.053 nan 8.370 nan 0.000 0.499 122 D N 0.829 121.216 120.400 -0.022 0.000 2.359 122 D HA 0.166 4.806 4.640 0.000 0.000 0.230 122 D C -1.591 174.702 176.300 -0.011 0.000 1.118 122 D CA -2.049 51.940 54.000 -0.019 0.000 0.844 122 D CB 2.154 42.941 40.800 -0.021 0.000 1.059 122 D HN -0.230 nan 8.370 nan 0.000 0.493 123 P HA -0.243 nan 4.420 nan 0.000 0.213 123 P C 1.413 178.711 177.300 -0.002 0.000 1.176 123 P CA 1.094 64.191 63.100 -0.005 0.000 0.919 123 P CB 0.115 31.812 31.700 -0.005 0.000 0.791 124 S N -1.771 113.928 115.700 -0.001 0.000 2.372 124 S HA -0.219 4.251 4.470 0.000 0.000 0.227 124 S C 1.967 176.569 174.600 0.004 0.000 1.044 124 S CA 2.362 60.564 58.200 0.003 0.000 1.050 124 S CB -1.411 61.792 63.200 0.005 0.000 0.901 124 S HN 0.177 nan 8.310 nan 0.000 0.447 125 T N 2.306 116.861 114.554 0.002 0.000 2.708 125 T HA 0.027 4.377 4.350 0.000 0.000 0.266 125 T C 1.753 176.455 174.700 0.005 0.000 1.037 125 T CA 1.574 63.676 62.100 0.004 0.000 1.146 125 T CB -0.372 68.496 68.868 0.000 0.000 0.865 125 T HN 0.421 nan 8.240 nan 0.000 0.435 126 I N 0.827 121.397 120.570 0.001 0.000 2.394 126 I HA -0.124 4.046 4.170 0.000 0.000 0.251 126 I C 2.715 178.833 176.117 0.002 0.000 1.136 126 I CA 1.196 62.496 61.300 0.000 0.000 1.425 126 I CB -0.377 37.621 38.000 -0.003 0.000 1.079 126 I HN 0.372 nan 8.210 nan 0.000 0.425 127 E N 1.519 121.721 120.200 0.003 0.000 2.072 127 E HA -0.267 4.083 4.350 0.000 0.000 0.191 127 E C 2.218 178.822 176.600 0.006 0.000 0.985 127 E CA 1.129 57.532 56.400 0.004 0.000 0.801 127 E CB 0.117 29.820 29.700 0.004 0.000 0.750 127 E HN 0.327 nan 8.360 nan 0.000 0.452 128 K N 0.424 120.830 120.400 0.008 0.000 2.057 128 K HA -0.107 4.213 4.320 0.000 0.000 0.206 128 K C 2.268 178.876 176.600 0.012 0.000 1.050 128 K CA 0.891 57.185 56.287 0.011 0.000 0.935 128 K CB -0.050 32.459 32.500 0.014 0.000 0.715 128 K HN 0.160 nan 8.250 nan 0.000 0.439 129 L N 0.419 121.649 121.223 0.012 0.000 2.131 129 L HA -0.164 4.176 4.340 0.000 0.000 0.210 129 L C 2.542 179.418 176.870 0.009 0.000 1.092 129 L CA 1.084 55.932 54.840 0.013 0.000 0.759 129 L CB -0.479 41.586 42.059 0.011 0.000 0.903 129 L HN 0.303 nan 8.230 nan 0.000 0.435 130 A N 0.216 123.040 122.820 0.006 0.000 1.898 130 A HA -0.175 4.145 4.320 0.000 0.000 0.216 130 A C 1.860 179.447 177.584 0.006 0.000 1.181 130 A CA 1.171 53.211 52.037 0.004 0.000 0.620 130 A CB -0.305 18.697 19.000 0.003 0.000 0.819 130 A HN 0.302 nan 8.150 nan 0.000 0.442 131 K N 0.490 120.894 120.400 0.007 0.000 2.878 131 K HA 0.071 4.391 4.320 0.000 0.000 0.242 131 K C -0.310 176.295 176.600 0.008 0.000 0.985 131 K CA 0.195 56.486 56.287 0.007 0.000 1.168 131 K CB -0.183 32.322 32.500 0.008 0.000 0.993 131 K HN 0.366 nan 8.250 nan 0.000 0.476 132 N N 0.745 119.450 118.700 0.008 0.000 2.093 132 N HA -0.043 4.697 4.740 0.000 0.000 0.226 132 N C -0.847 174.669 175.510 0.009 0.000 1.388 132 N CA 0.162 53.218 53.050 0.010 0.000 0.752 132 N CB 0.574 39.069 38.487 0.013 0.000 1.240 132 N HN 0.265 nan 8.380 nan 0.000 0.529 133 K N 0.295 120.699 120.400 0.006 0.000 3.160 133 K HA -0.259 4.061 4.320 0.000 0.000 0.280 133 K C -0.949 175.654 176.600 0.005 0.000 1.154 133 K CA 1.318 57.608 56.287 0.005 0.000 0.822 133 K CB -1.994 30.509 32.500 0.004 0.000 1.239 133 K HN 0.323 nan 8.250 nan 0.000 0.489 134 Q N 0.473 120.277 119.800 0.007 0.000 2.345 134 Q HA 0.566 4.906 4.340 0.000 0.000 0.268 134 Q C -1.035 174.966 176.000 0.002 0.000 1.054 134 Q CA -1.175 54.632 55.803 0.007 0.000 0.835 134 Q CB 2.006 30.753 28.738 0.015 0.000 1.339 134 Q HN 0.145 nan 8.270 nan 0.000 0.447 135 K N 0.966 121.363 120.400 -0.004 0.000 2.395 135 K HA 0.534 4.854 4.320 0.000 0.000 0.247 135 K C -2.643 173.946 176.600 -0.017 0.000 0.973 135 K CA -1.928 54.352 56.287 -0.011 0.000 0.828 135 K CB 1.198 33.688 32.500 -0.016 0.000 1.272 135 K HN 0.279 nan 8.250 nan 0.000 0.439 136 P HA 0.079 nan 4.420 nan 0.000 0.270 136 P C -0.485 176.780 177.300 -0.059 0.000 1.223 136 P CA -0.306 62.782 63.100 -0.021 0.000 0.785 136 P CB 0.376 32.068 31.700 -0.014 0.000 0.923 137 I N 1.018 121.538 120.570 -0.084 0.000 2.529 137 I HA 0.090 4.260 4.170 0.000 0.000 0.284 137 I C 1.177 177.214 176.117 -0.134 0.000 1.082 137 I CA 0.178 61.347 61.300 -0.217 0.000 1.406 137 I CB 0.091 37.844 38.000 -0.411 0.000 1.405 137 I HN 0.400 nan 8.210 nan 0.000 0.548 138 T N 3.525 117.986 114.554 -0.155 0.000 2.922 138 T HA 0.351 4.701 4.350 0.000 0.000 0.285 138 T C -1.888 172.756 174.700 -0.094 0.000 1.005 138 T CA -1.742 60.307 62.100 -0.085 0.000 1.061 138 T CB 1.666 70.494 68.868 -0.067 0.000 1.007 138 T HN 0.289 nan 8.240 nan 0.000 0.502 139 P HA -0.093 nan 4.420 nan 0.000 0.215 139 P C 1.198 178.457 177.300 -0.069 0.000 1.153 139 P CA 1.089 64.216 63.100 0.044 0.000 0.853 139 P CB 0.066 31.853 31.700 0.146 0.000 0.788 140 E N -1.081 119.094 120.200 -0.043 0.000 2.058 140 E HA -0.152 4.198 4.350 0.000 0.000 0.194 140 E C 2.010 178.563 176.600 -0.079 0.000 0.997 140 E CA 1.809 58.184 56.400 -0.043 0.000 0.801 140 E CB -1.526 28.158 29.700 -0.026 0.000 0.746 140 E HN 0.211 nan 8.360 nan 0.000 0.450 141 T N 0.428 114.915 114.554 -0.111 0.000 2.746 141 T HA -0.146 4.204 4.350 0.000 0.000 0.267 141 T C 1.936 176.570 174.700 -0.109 0.000 1.039 141 T CA 1.333 63.371 62.100 -0.104 0.000 1.142 141 T CB -0.358 68.411 68.868 -0.165 0.000 0.866 141 T HN 0.306 nan 8.240 nan 0.000 0.444 142 A N 1.421 124.058 122.820 -0.305 0.000 1.930 142 A HA -0.076 4.244 4.320 0.000 0.000 0.217 142 A C 2.179 179.529 177.584 -0.389 0.000 1.175 142 A CA 1.338 53.112 52.037 -0.438 0.000 0.627 142 A CB -0.447 17.892 19.000 -1.102 0.000 0.815 142 A HN 0.533 nan 8.150 nan 0.000 0.443 143 E N -0.511 119.507 120.200 -0.302 0.000 2.150 143 E HA -0.185 4.165 4.350 0.000 0.000 0.193 143 E C 2.027 178.620 176.600 -0.012 0.000 0.985 143 E CA 1.222 57.589 56.400 -0.056 0.000 0.814 143 E CB -0.070 29.647 29.700 0.028 0.000 0.752 143 E HN 0.658 nan 8.360 nan 0.000 0.466 144 K N 0.740 121.126 120.400 -0.023 0.000 2.062 144 K HA -0.145 4.175 4.320 0.000 0.000 0.205 144 K C 2.194 178.799 176.600 0.008 0.000 1.051 144 K CA 0.579 56.865 56.287 -0.001 0.000 0.941 144 K CB -0.013 32.487 32.500 0.000 0.000 0.719 144 K HN 0.019 nan 8.250 nan 0.000 0.440 145 L N 1.156 122.390 121.223 0.018 0.000 2.046 145 L HA -0.091 4.249 4.340 0.000 0.000 0.208 145 L C 2.196 179.080 176.870 0.023 0.000 1.077 145 L CA 2.046 56.882 54.840 -0.006 0.000 0.747 145 L CB -0.695 41.334 42.059 -0.050 0.000 0.896 145 L HN 0.229 nan 8.230 nan 0.000 0.432 146 A N -0.488 122.365 122.820 0.055 0.000 1.908 146 A HA -0.265 4.055 4.320 0.000 0.000 0.218 146 A C 2.537 180.141 177.584 0.033 0.000 1.181 146 A CA 1.908 53.996 52.037 0.086 0.000 0.627 146 A CB -0.649 18.436 19.000 0.142 0.000 0.818 146 A HN 0.512 nan 8.150 nan 0.000 0.445 147 R N -0.373 120.141 120.500 0.024 0.000 2.070 147 R HA -0.155 4.185 4.340 0.000 0.000 0.233 147 R C 1.434 177.740 176.300 0.011 0.000 1.137 147 R CA 1.850 57.956 56.100 0.009 0.000 0.945 147 R CB -0.342 29.964 30.300 0.010 0.000 0.845 147 R HN 0.441 nan 8.270 nan 0.000 0.430 148 D N 0.461 120.869 120.400 0.013 0.000 2.178 148 D HA -0.129 4.511 4.640 0.000 0.000 0.201 148 D C 1.577 177.895 176.300 0.031 0.000 0.980 148 D CA 1.030 55.037 54.000 0.012 0.000 0.842 148 D CB 0.050 40.848 40.800 -0.004 0.000 0.948 148 D HN 0.331 nan 8.370 nan 0.000 0.472 149 L N 0.268 121.529 121.223 0.063 0.000 2.611 149 L HA 0.077 4.417 4.340 0.000 0.000 0.229 149 L C 0.080 177.067 176.870 0.194 0.000 1.137 149 L CA -0.098 54.826 54.840 0.141 0.000 0.901 149 L CB -0.002 42.184 42.059 0.213 0.000 1.098 149 L HN -0.168 nan 8.230 nan 0.000 0.456 150 K N -0.700 119.740 120.400 0.068 0.000 3.125 150 K HA -0.163 4.157 4.320 0.000 0.000 0.268 150 K C 0.157 176.635 176.600 -0.203 0.000 1.078 150 K CA 0.864 57.148 56.287 -0.006 0.000 0.775 150 K CB -2.237 30.293 32.500 0.050 0.000 1.253 150 K HN 0.313 nan 8.250 nan 0.000 0.486 151 A N 0.026 122.639 122.820 -0.345 0.000 2.340 151 A HA 0.450 4.770 4.320 0.000 0.000 0.268 151 A C 1.750 179.069 177.584 -0.441 0.000 1.100 151 A CA -0.121 51.387 52.037 -0.882 0.000 0.803 151 A CB 0.736 19.401 19.000 -0.558 0.000 1.043 151 A HN 0.014 nan 8.150 nan 0.000 0.488 152 V N 1.032 120.684 119.914 -0.437 0.000 2.392 152 V HA -0.094 4.026 4.120 0.000 0.000 0.249 152 V C 1.025 177.040 176.094 -0.131 0.000 1.059 152 V CA 2.208 64.379 62.300 -0.215 0.000 1.051 152 V CB -0.964 30.758 31.823 -0.169 0.000 0.658 152 V HN 0.862 nan 8.190 nan 0.000 0.455 153 K N -2.719 117.611 120.400 -0.118 0.000 2.658 153 K HA 0.347 4.667 4.320 0.000 0.000 0.293 153 K C -1.871 174.756 176.600 0.046 0.000 1.026 153 K CA -0.766 55.503 56.287 -0.031 0.000 0.871 153 K CB 2.067 34.536 32.500 -0.051 0.000 1.524 153 K HN -0.037 nan 8.250 nan 0.000 0.400 154 Y N 1.596 121.887 120.300 -0.015 0.000 2.352 154 Y HA 0.589 5.139 4.550 0.000 0.000 0.339 154 Y C -1.126 174.776 175.900 0.002 0.000 0.992 154 Y CA -0.671 57.449 58.100 0.033 0.000 1.100 154 Y CB 1.226 39.733 38.460 0.079 0.000 1.192 154 Y HN 0.315 nan 8.280 nan 0.000 0.458 155 V N 3.335 122.732 119.914 -0.862 0.000 2.925 155 V HA 0.754 4.874 4.120 0.000 0.000 0.311 155 V C -1.269 174.301 176.094 -0.874 0.000 1.104 155 V CA -1.050 60.812 62.300 -0.730 0.000 0.954 155 V CB 1.695 33.290 31.823 -0.380 0.000 1.022 155 V HN 0.866 nan 8.190 nan 0.000 0.427 156 E N 2.289 122.129 120.200 -0.599 0.000 2.343 156 E HA 0.879 5.229 4.350 0.000 0.000 0.270 156 E C -0.751 175.704 176.600 -0.242 0.000 0.895 156 E CA -0.693 55.468 56.400 -0.398 0.000 0.767 156 E CB 2.389 31.939 29.700 -0.250 0.000 1.248 156 E HN 1.396 nan 8.360 nan 0.000 0.440 157 C N -0.432 118.752 119.300 -0.193 0.000 3.314 157 C HA 0.883 5.343 4.460 0.000 0.000 0.344 157 C C -0.937 173.990 174.990 -0.105 0.000 1.461 157 C CA -0.721 58.219 59.018 -0.131 0.000 1.249 157 C CB 1.173 28.841 27.740 -0.121 0.000 1.632 157 C HN 0.718 nan 8.230 nan 0.000 0.452 158 S N -0.435 115.222 115.700 -0.073 0.000 2.647 158 S HA 0.659 5.129 4.470 0.000 0.000 0.300 158 S C 0.582 175.160 174.600 -0.037 0.000 1.129 158 S CA 0.307 58.464 58.200 -0.072 0.000 1.029 158 S CB 1.491 64.638 63.200 -0.088 0.000 1.007 158 S HN 1.967 nan 8.310 nan 0.000 0.484 159 A N 5.452 128.267 122.820 -0.009 0.000 1.968 159 A HA 0.089 4.409 4.320 0.000 0.000 0.217 159 A C 1.965 179.599 177.584 0.082 0.000 1.169 159 A CA 0.693 52.786 52.037 0.095 0.000 0.638 159 A CB -0.550 18.558 19.000 0.181 0.000 0.812 159 A HN 0.783 nan 8.150 nan 0.000 0.446 160 L N 0.628 121.721 121.223 -0.217 0.000 1.976 160 L HA -0.142 4.198 4.340 0.000 0.000 0.209 160 L C 2.530 179.234 176.870 -0.278 0.000 1.071 160 L CA 2.996 57.446 54.840 -0.651 0.000 0.746 160 L CB -1.305 40.336 42.059 -0.697 0.000 0.890 160 L HN 0.588 nan 8.230 nan 0.000 0.432 161 T N -4.031 110.424 114.554 -0.165 0.000 3.065 161 T HA 0.041 4.391 4.350 0.000 0.000 0.252 161 T C 1.077 175.760 174.700 -0.029 0.000 1.099 161 T CA 0.403 62.451 62.100 -0.085 0.000 1.063 161 T CB 0.172 68.991 68.868 -0.081 0.000 0.948 161 T HN 0.541 nan 8.240 nan 0.000 0.506 162 Q N -0.278 119.515 119.800 -0.011 0.000 2.374 162 Q HA -0.187 4.153 4.340 0.000 0.000 0.218 162 Q C 0.121 176.128 176.000 0.011 0.000 0.691 162 Q CA 0.961 56.780 55.803 0.027 0.000 1.340 162 Q CB -1.585 27.183 28.738 0.049 0.000 1.498 162 Q HN 0.701 nan 8.270 nan 0.000 0.739 163 K N 0.649 121.039 120.400 -0.017 0.000 2.436 163 K HA 0.153 4.473 4.320 0.000 0.000 0.282 163 K C 1.273 177.853 176.600 -0.034 0.000 1.044 163 K CA 1.312 57.585 56.287 -0.024 0.000 1.028 163 K CB 0.020 32.498 32.500 -0.037 0.000 0.919 163 K HN 0.362 nan 8.250 nan 0.000 0.474 164 G N 3.607 112.389 108.800 -0.030 0.000 2.245 164 G HA2 -0.323 3.638 3.960 0.000 0.000 0.264 164 G HA3 -0.323 3.638 3.960 0.000 0.000 0.264 164 G C 0.592 175.464 174.900 -0.047 0.000 0.985 164 G CA 0.390 45.457 45.100 -0.054 0.000 0.625 164 G HN 0.623 nan 8.290 nan 0.000 0.536 165 L N 0.878 122.100 121.223 -0.001 0.000 1.971 165 L HA 0.086 4.426 4.340 0.000 0.000 0.215 165 L C 2.698 179.634 176.870 0.110 0.000 1.072 165 L CA 3.201 58.073 54.840 0.053 0.000 0.758 165 L CB -0.688 41.440 42.059 0.115 0.000 0.889 165 L HN 0.416 nan 8.230 nan 0.000 0.433 166 K N -0.796 119.699 120.400 0.158 0.000 2.097 166 K HA -0.195 4.125 4.320 0.000 0.000 0.206 166 K C 2.038 178.708 176.600 0.116 0.000 1.049 166 K CA 1.390 57.815 56.287 0.230 0.000 0.933 166 K CB -0.374 32.257 32.500 0.219 0.000 0.717 166 K HN 0.516 nan 8.250 nan 0.000 0.442 167 N N 0.890 119.607 118.700 0.029 0.000 2.289 167 N HA -0.138 4.602 4.740 0.000 0.000 0.184 167 N C 1.626 177.072 175.510 -0.107 0.000 1.016 167 N CA 0.746 53.779 53.050 -0.028 0.000 0.872 167 N CB 0.204 38.661 38.487 -0.049 0.000 0.973 167 N HN -0.056 nan 8.380 nan 0.000 0.433 168 V N 0.641 120.442 119.914 -0.188 0.000 2.295 168 V HA -0.207 3.913 4.120 0.000 0.000 0.246 168 V C 1.699 177.495 176.094 -0.498 0.000 1.049 168 V CA 1.622 63.689 62.300 -0.388 0.000 1.024 168 V CB -0.707 30.782 31.823 -0.556 0.000 0.648 168 V HN 0.238 nan 8.190 nan 0.000 0.447 169 F N -0.050 119.721 119.950 -0.298 0.000 2.456 169 F HA -0.055 4.472 4.527 0.000 0.000 0.298 169 F C 2.201 177.933 175.800 -0.114 0.000 1.104 169 F CA 1.070 58.902 58.000 -0.279 0.000 1.435 169 F CB -0.415 38.227 39.000 -0.597 0.000 1.078 169 F HN 0.183 nan 8.300 nan 0.000 0.546 170 D N 0.240 120.668 120.400 0.047 0.000 2.097 170 D HA -0.125 4.515 4.640 0.000 0.000 0.197 170 D C 2.167 178.456 176.300 -0.019 0.000 0.984 170 D CA 1.051 55.073 54.000 0.037 0.000 0.826 170 D CB -0.230 40.587 40.800 0.028 0.000 0.973 170 D HN 0.183 nan 8.370 nan 0.000 0.460 171 E N 0.713 120.873 120.200 -0.067 0.000 2.110 171 E HA -0.115 4.235 4.350 0.000 0.000 0.193 171 E C 2.030 178.580 176.600 -0.084 0.000 0.988 171 E CA 0.735 57.085 56.400 -0.085 0.000 0.804 171 E CB -0.193 29.435 29.700 -0.120 0.000 0.745 171 E HN 0.206 nan 8.360 nan 0.000 0.458 172 A N 1.069 123.825 122.820 -0.107 0.000 1.898 172 A HA -0.119 4.201 4.320 0.000 0.000 0.216 172 A C 2.317 179.889 177.584 -0.020 0.000 1.181 172 A CA 0.940 52.929 52.037 -0.080 0.000 0.620 172 A CB -0.560 18.367 19.000 -0.121 0.000 0.819 172 A HN 0.161 nan 8.150 nan 0.000 0.442 173 I N -0.442 120.132 120.570 0.006 0.000 2.226 173 I HA -0.248 3.922 4.170 0.000 0.000 0.245 173 I C 2.383 178.482 176.117 -0.029 0.000 1.100 173 I CA 1.004 62.308 61.300 0.006 0.000 1.374 173 I CB -0.292 37.719 38.000 0.017 0.000 1.057 173 I HN 0.297 nan 8.210 nan 0.000 0.413 174 L N 0.440 121.642 121.223 -0.034 0.000 2.017 174 L HA -0.202 4.138 4.340 0.000 0.000 0.208 174 L C 2.878 179.727 176.870 -0.035 0.000 1.073 174 L CA 1.451 56.267 54.840 -0.040 0.000 0.745 174 L CB -0.740 41.295 42.059 -0.039 0.000 0.894 174 L HN 0.227 nan 8.230 nan 0.000 0.432 175 A N -0.005 122.793 122.820 -0.037 0.000 1.908 175 A HA -0.225 4.096 4.320 0.000 0.000 0.218 175 A C 2.475 180.050 177.584 -0.015 0.000 1.181 175 A CA 1.901 53.919 52.037 -0.032 0.000 0.627 175 A CB -0.766 18.209 19.000 -0.041 0.000 0.818 175 A HN 0.434 nan 8.150 nan 0.000 0.445 176 A N -0.592 122.221 122.820 -0.010 0.000 2.015 176 A HA 0.068 4.388 4.320 0.000 0.000 0.219 176 A C 2.005 179.593 177.584 0.007 0.000 1.163 176 A CA 1.255 53.294 52.037 0.004 0.000 0.646 176 A CB -0.480 18.528 19.000 0.013 0.000 0.806 176 A HN 0.477 nan 8.150 nan 0.000 0.448 177 L N -0.137 121.079 121.223 -0.013 0.000 2.478 177 L HA -0.002 4.338 4.340 0.000 0.000 0.223 177 L C 0.436 177.306 176.870 -0.001 0.000 1.140 177 L CA -0.016 54.815 54.840 -0.015 0.000 0.842 177 L CB -0.299 41.727 42.059 -0.056 0.000 0.953 177 L HN 0.286 nan 8.230 nan 0.000 0.452 178 E N 1.625 121.823 120.200 -0.002 0.000 2.398 178 E HA 0.127 4.477 4.350 0.000 0.000 0.263 178 E C -1.943 174.664 176.600 0.012 0.000 1.046 178 E CA -1.500 54.900 56.400 0.001 0.000 0.908 178 E CB 0.154 29.851 29.700 -0.004 0.000 0.963 178 E HN 0.043 nan 8.360 nan 0.000 0.431 179 P HA 0.224 nan 4.420 nan 0.000 0.274 179 P C -2.543 174.768 177.300 0.019 0.000 1.231 179 P CA -1.526 61.585 63.100 0.018 0.000 0.790 179 P CB -0.401 31.309 31.700 0.016 0.000 0.951 180 P HA 0.010 nan 4.420 nan 0.000 0.251 180 P C -0.149 177.165 177.300 0.022 0.000 1.154 180 P CA 1.002 64.117 63.100 0.025 0.000 0.805 180 P CB -0.010 31.705 31.700 0.025 0.000 0.759 181 E N 5.003 125.218 120.200 0.024 0.000 2.317 181 E HA 0.480 4.830 4.350 0.000 0.000 0.270 181 E C -2.572 174.044 176.600 0.027 0.000 0.885 181 E CA -2.539 53.873 56.400 0.020 0.000 0.760 181 E CB 1.754 31.462 29.700 0.013 0.000 1.227 181 E HN 0.186 nan 8.360 nan 0.000 0.434 182 P HA 0.175 nan 4.420 nan 0.000 0.284 182 P C -0.927 176.390 177.300 0.028 0.000 1.253 182 P CA -0.645 62.472 63.100 0.029 0.000 0.800 182 P CB 0.787 32.501 31.700 0.023 0.000 0.961 183 K N 2.186 122.612 120.400 0.042 0.000 2.578 183 K HA -0.072 4.248 4.320 0.000 0.000 0.279 183 K C 0.376 176.987 176.600 0.019 0.000 0.983 183 K CA 0.917 57.227 56.287 0.039 0.000 1.078 183 K CB 0.159 32.700 32.500 0.069 0.000 0.852 183 K HN 0.543 nan 8.250 nan 0.000 0.490 184 K N 0.665 121.066 120.400 0.002 0.000 2.375 184 K HA 0.241 4.561 4.320 0.000 0.000 0.249 184 K C -0.816 175.779 176.600 -0.008 0.000 0.942 184 K CA -0.484 55.802 56.287 -0.003 0.000 0.806 184 K CB 1.308 33.803 32.500 -0.008 0.000 1.227 184 K HN 0.357 nan 8.250 nan 0.000 0.430 185 S N 3.659 119.357 115.700 -0.003 0.000 2.416 185 S HA 0.217 4.687 4.470 0.000 0.000 0.302 185 S C -0.190 174.405 174.600 -0.008 0.000 1.120 185 S CA -0.741 57.457 58.200 -0.004 0.000 1.067 185 S CB 0.116 63.316 63.200 0.000 0.000 1.057 185 S HN 0.399 nan 8.310 nan 0.000 0.518 186 R N 2.666 123.158 120.500 -0.014 0.000 2.774 186 R HA 0.212 4.552 4.340 0.000 0.000 0.269 186 R C 1.123 177.419 176.300 -0.007 0.000 1.068 186 R CA -0.162 55.930 56.100 -0.014 0.000 1.180 186 R CB 0.255 30.542 30.300 -0.020 0.000 1.077 186 R HN 0.711 nan 8.270 nan 0.000 0.513 187 R N -0.287 120.210 120.500 -0.005 0.000 2.523 187 R HA 0.513 4.853 4.340 0.000 0.000 0.223 187 R C -0.282 176.019 176.300 0.002 0.000 1.280 187 R CA -0.700 55.399 56.100 -0.002 0.000 1.047 187 R CB 0.149 30.448 30.300 -0.002 0.000 1.650 187 R HN 0.575 nan 8.270 nan 0.000 0.545 188 S N 0.000 115.702 115.700 0.003 0.000 2.498 188 S HA 0.000 4.470 4.470 0.000 0.000 0.327 188 S CA 0.000 58.203 58.200 0.006 0.000 1.107 188 S CB 0.000 63.206 63.200 0.009 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517