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 1u71_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DRPWPPLRNE FRYFQRMTTT 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 0.000 176.076 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.278 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 G N 2.144 110.922 108.800 -0.037 0.000 3.311 2 G HA2 0.456 4.401 3.960 -0.026 0.000 0.169 2 G HA3 0.456 4.401 3.960 -0.026 0.000 0.169 2 G C 0.313 175.176 174.900 -0.061 0.000 1.852 2 G CA 0.141 45.221 45.100 -0.032 0.000 1.010 2 G HN 1.057 nan 8.290 nan 0.000 0.530 3 S N -0.608 115.034 115.700 -0.097 0.000 2.572 3 S HA 0.325 4.779 4.470 -0.026 0.000 0.279 3 S C -0.420 174.036 174.600 -0.240 0.000 1.341 3 S CA -0.294 57.807 58.200 -0.165 0.000 1.043 3 S CB 1.012 64.099 63.200 -0.188 0.000 0.887 3 S HN 0.379 nan 8.310 nan 0.000 0.516 4 L N 4.887 125.977 121.223 -0.222 0.000 2.287 4 L HA 0.516 4.840 4.340 -0.026 0.000 0.287 4 L C -0.594 176.125 176.870 -0.252 0.000 1.022 4 L CA 0.066 54.780 54.840 -0.211 0.000 0.814 4 L CB 0.534 42.536 42.059 -0.094 0.000 1.217 4 L HN 0.556 nan 8.230 nan 0.000 0.420 5 N N 3.532 122.019 118.700 -0.356 0.000 2.357 5 N HA 0.562 5.286 4.740 -0.026 0.000 0.284 5 N C -1.638 173.873 175.510 0.002 0.000 1.236 5 N CA -0.442 52.422 53.050 -0.310 0.000 0.774 5 N CB 2.021 39.780 38.487 -1.213 0.000 1.534 5 N HN 0.439 nan 8.380 nan 0.000 0.478 6 C N 1.074 120.535 119.300 0.268 0.000 2.563 6 C HA 0.661 5.105 4.460 -0.026 0.000 0.314 6 C C 0.086 175.421 174.990 0.575 0.000 1.199 6 C CA -0.718 58.586 59.018 0.477 0.000 1.564 6 C CB 0.747 28.777 27.740 0.484 0.000 2.173 6 C HN 0.695 nan 8.230 nan 0.000 0.485 7 I N 2.697 123.636 120.570 0.615 0.000 2.533 7 I HA 0.833 4.988 4.170 -0.026 0.000 0.290 7 I C -1.331 175.021 176.117 0.390 0.000 1.056 7 I CA -0.271 61.343 61.300 0.524 0.000 1.057 7 I CB 1.468 39.747 38.000 0.464 0.000 1.240 7 I HN 0.518 nan 8.210 nan 0.000 0.423 8 V N 6.529 126.537 119.914 0.158 0.000 3.120 8 V HA 0.864 4.969 4.120 -0.026 0.000 0.303 8 V C -1.110 174.978 176.094 -0.010 0.000 1.238 8 V CA -0.234 62.055 62.300 -0.019 0.000 1.008 8 V CB 2.170 33.616 31.823 -0.628 0.000 1.064 8 V HN 0.872 nan 8.190 nan 0.000 0.434 9 A N 4.664 127.512 122.820 0.046 0.000 2.317 9 A HA 0.927 5.232 4.320 -0.026 0.000 0.327 9 A C -0.939 176.648 177.584 0.006 0.000 1.178 9 A CA -0.361 51.673 52.037 -0.006 0.000 0.817 9 A CB 1.521 20.564 19.000 0.072 0.000 1.189 9 A HN 1.681 nan 8.150 nan 0.000 0.489 10 V N 0.793 120.645 119.914 -0.104 0.000 2.808 10 V HA 0.735 4.839 4.120 -0.026 0.000 0.308 10 V C 0.212 176.272 176.094 -0.057 0.000 1.099 10 V CA -0.443 61.867 62.300 0.016 0.000 0.920 10 V CB 0.979 32.783 31.823 -0.032 0.000 1.014 10 V HN 1.142 nan 8.190 nan 0.000 0.425 11 S N 2.161 117.947 115.700 0.143 0.000 2.655 11 S HA 0.308 4.762 4.470 -0.026 0.000 0.265 11 S C 0.757 175.449 174.600 0.154 0.000 1.240 11 S CA -0.288 58.017 58.200 0.175 0.000 0.986 11 S CB 1.121 64.626 63.200 0.510 0.000 0.985 11 S HN 0.760 nan 8.310 nan 0.000 0.562 12 Q N 0.778 120.656 119.800 0.130 0.000 2.291 12 Q HA -0.101 4.223 4.340 -0.026 0.000 0.206 12 Q C 1.133 177.212 176.000 0.132 0.000 0.976 12 Q CA 1.285 57.146 55.803 0.095 0.000 0.875 12 Q CB -0.315 28.454 28.738 0.052 0.000 0.927 12 Q HN 0.807 nan 8.270 nan 0.000 0.450 13 N N -0.460 118.358 118.700 0.197 0.000 2.461 13 N HA -0.052 4.672 4.740 -0.026 0.000 0.188 13 N C 0.066 175.781 175.510 0.343 0.000 1.134 13 N CA 0.382 53.574 53.050 0.238 0.000 0.878 13 N CB 0.309 38.966 38.487 0.284 0.000 0.972 13 N HN 0.105 nan 8.380 nan 0.000 0.456 14 M N -1.921 117.875 119.600 0.327 0.000 2.965 14 M HA -0.095 4.369 4.480 -0.026 0.000 0.213 14 M C 0.285 176.893 176.300 0.513 0.000 0.564 14 M CA 0.582 56.113 55.300 0.385 0.000 0.784 14 M CB -2.400 30.414 32.600 0.356 0.000 2.816 14 M HN 0.289 nan 8.290 nan 0.000 0.409 15 G N 1.589 110.612 108.800 0.372 0.000 2.364 15 G HA2 0.514 4.458 3.960 -0.026 0.000 0.267 15 G HA3 0.514 4.458 3.960 -0.026 0.000 0.267 15 G C 1.067 176.042 174.900 0.125 0.000 1.233 15 G CA -0.099 45.018 45.100 0.029 0.000 0.885 15 G HN 0.752 nan 8.290 nan 0.000 0.490 16 I N 0.565 121.116 120.570 -0.032 0.000 4.181 16 I HA 0.530 4.684 4.170 -0.026 0.000 0.331 16 I C 0.661 176.681 176.117 -0.162 0.000 1.312 16 I CA -0.213 61.124 61.300 0.061 0.000 1.146 16 I CB 0.809 38.928 38.000 0.197 0.000 1.074 16 I HN 0.498 nan 8.210 nan 0.000 0.402 17 G N 1.289 109.928 108.800 -0.268 0.000 2.646 17 G HA2 0.471 4.415 3.960 -0.026 0.000 0.291 17 G HA3 0.471 4.415 3.960 -0.026 0.000 0.291 17 G C -1.919 172.813 174.900 -0.281 0.000 1.445 17 G CA -0.676 44.249 45.100 -0.291 0.000 0.814 17 G HN 0.045 nan 8.290 nan 0.000 0.495 18 K N 1.128 121.376 120.400 -0.252 0.000 2.690 18 K HA 0.293 4.597 4.320 -0.026 0.000 0.243 18 K C -0.138 176.378 176.600 -0.140 0.000 0.982 18 K CA -0.663 55.516 56.287 -0.180 0.000 0.955 18 K CB 0.435 32.840 32.500 -0.159 0.000 1.185 18 K HN 0.508 nan 8.250 nan 0.000 0.467 19 N N 2.511 121.152 118.700 -0.098 0.000 2.738 19 N HA -0.201 4.523 4.740 -0.026 0.000 0.249 19 N C 0.577 176.037 175.510 -0.082 0.000 1.047 19 N CA 1.506 54.512 53.050 -0.075 0.000 0.707 19 N CB -1.184 37.263 38.487 -0.067 0.000 0.937 19 N HN 1.117 nan 8.380 nan 0.000 0.545 20 G N -1.404 107.346 108.800 -0.084 0.000 2.270 20 G HA2 -0.372 3.573 3.960 -0.026 0.000 0.268 20 G HA3 -0.372 3.573 3.960 -0.026 0.000 0.268 20 G C 0.046 174.870 174.900 -0.126 0.000 0.982 20 G CA 1.031 46.086 45.100 -0.076 0.000 0.628 20 G HN 0.641 nan 8.290 nan 0.000 0.544 21 D N -0.221 120.078 120.400 -0.169 0.000 2.437 21 D HA 0.574 5.198 4.640 -0.026 0.000 0.259 21 D C 0.945 177.028 176.300 -0.361 0.000 1.118 21 D CA -0.899 52.962 54.000 -0.233 0.000 1.017 21 D CB 0.494 41.168 40.800 -0.211 0.000 1.120 21 D HN 0.312 nan 8.370 nan 0.000 0.541 22 R N 1.048 121.265 120.500 -0.472 0.000 2.489 22 R HA 0.174 4.499 4.340 -0.026 0.000 0.287 22 R C -1.548 174.195 176.300 -0.928 0.000 1.053 22 R CA -0.955 54.623 56.100 -0.871 0.000 1.036 22 R CB 0.314 30.023 30.300 -0.985 0.000 0.966 22 R HN 0.295 nan 8.270 nan 0.000 0.432 23 P HA -0.063 nan 4.420 nan 0.000 0.242 23 P C -1.034 175.867 177.300 -0.666 0.000 1.197 23 P CA 0.571 63.255 63.100 -0.693 0.000 0.765 23 P CB 0.090 31.525 31.700 -0.443 0.000 0.936 24 W N -0.705 120.229 121.300 -0.610 0.000 2.929 24 W HA 0.684 5.328 4.660 -0.027 0.000 0.345 24 W C -2.603 173.692 176.519 -0.373 0.000 1.151 24 W CA -2.906 53.933 57.345 -0.843 0.000 1.111 24 W CB -0.829 27.958 29.460 -1.122 0.000 1.449 24 W HN -0.387 nan 8.180 nan 0.000 0.572 25 P HA 0.222 nan 4.420 nan 0.000 0.273 25 P C -2.344 175.003 177.300 0.079 0.000 1.250 25 P CA -1.061 62.054 63.100 0.025 0.000 0.793 25 P CB -0.103 31.634 31.700 0.062 0.000 1.011 26 P HA 0.154 nan 4.420 nan 0.000 0.267 26 P C -0.673 176.662 177.300 0.059 0.000 1.200 26 P CA 0.605 63.715 63.100 0.015 0.000 0.772 26 P CB 0.213 31.883 31.700 -0.050 0.000 0.855 27 L N 3.240 124.504 121.223 0.069 0.000 2.481 27 L HA 0.364 4.689 4.340 -0.026 0.000 0.255 27 L C 1.374 178.327 176.870 0.139 0.000 1.192 27 L CA -0.405 54.473 54.840 0.063 0.000 0.924 27 L CB 0.952 42.957 42.059 -0.091 0.000 1.179 27 L HN 0.284 nan 8.230 nan 0.000 0.491 28 R N 0.114 120.701 120.500 0.145 0.000 2.103 28 R HA -0.182 4.143 4.340 -0.026 0.000 0.242 28 R C 1.306 177.759 176.300 0.257 0.000 1.142 28 R CA 1.638 57.856 56.100 0.195 0.000 0.960 28 R CB -0.044 30.329 30.300 0.122 0.000 0.858 28 R HN 0.555 nan 8.270 nan 0.000 0.439 29 N N 0.058 118.899 118.700 0.235 0.000 2.333 29 N HA -0.110 4.615 4.740 -0.026 0.000 0.178 29 N C 1.594 177.304 175.510 0.333 0.000 1.018 29 N CA 0.639 53.849 53.050 0.266 0.000 0.882 29 N CB -0.070 38.579 38.487 0.269 0.000 0.984 29 N HN 0.145 nan 8.380 nan 0.000 0.434 30 E N 0.260 120.623 120.200 0.272 0.000 2.106 30 E HA -0.102 4.232 4.350 -0.026 0.000 0.192 30 E C 1.573 178.389 176.600 0.360 0.000 0.984 30 E CA 0.501 57.037 56.400 0.227 0.000 0.806 30 E CB -0.234 29.331 29.700 -0.225 0.000 0.750 30 E HN 0.298 nan 8.360 nan 0.000 0.458 31 F N 1.826 121.878 119.950 0.171 0.000 2.146 31 F HA -0.078 4.434 4.527 -0.026 0.000 0.298 31 F C 2.275 178.204 175.800 0.215 0.000 1.096 31 F CA 1.358 59.462 58.000 0.172 0.000 1.275 31 F CB -0.036 39.015 39.000 0.085 0.000 1.008 31 F HN -0.068 nan 8.300 nan 0.000 0.480 32 R N -1.092 119.467 120.500 0.098 0.000 2.120 32 R HA -0.225 4.099 4.340 -0.026 0.000 0.234 32 R C 2.147 178.403 176.300 -0.073 0.000 1.123 32 R CA 1.713 57.802 56.100 -0.019 0.000 0.975 32 R CB -1.098 29.260 30.300 0.098 0.000 0.866 32 R HN 0.511 nan 8.270 nan 0.000 0.446 33 Y N 0.502 120.750 120.300 -0.087 0.000 2.314 33 Y HA -0.181 4.353 4.550 -0.027 0.000 0.293 33 Y C 2.015 177.780 175.900 -0.226 0.000 1.129 33 Y CA 1.092 59.101 58.100 -0.151 0.000 1.201 33 Y CB -0.244 38.171 38.460 -0.075 0.000 0.999 33 Y HN -0.010 nan 8.280 nan 0.000 0.541 34 F N 0.907 120.591 119.950 -0.444 0.000 2.128 34 F HA -0.144 4.367 4.527 -0.027 0.000 0.295 34 F C 2.237 177.651 175.800 -0.643 0.000 1.100 34 F CA 1.670 59.358 58.000 -0.520 0.000 1.260 34 F CB -0.491 38.361 39.000 -0.248 0.000 1.009 34 F HN 0.000 nan 8.300 nan 0.000 0.476 35 Q N 0.666 120.025 119.800 -0.734 0.000 2.020 35 Q HA -0.229 4.095 4.340 -0.026 0.000 0.202 35 Q C 2.431 178.058 176.000 -0.621 0.000 0.982 35 Q CA 1.960 57.341 55.803 -0.704 0.000 0.838 35 Q CB -0.684 27.722 28.738 -0.553 0.000 0.899 35 Q HN 0.499 nan 8.270 nan 0.000 0.423 36 R N 0.078 120.273 120.500 -0.509 0.000 2.080 36 R HA -0.144 4.181 4.340 -0.026 0.000 0.236 36 R C 2.295 178.245 176.300 -0.583 0.000 1.137 36 R CA 1.666 57.503 56.100 -0.438 0.000 0.943 36 R CB -0.088 30.027 30.300 -0.308 0.000 0.846 36 R HN 0.123 nan 8.270 nan 0.000 0.431 37 M N 0.665 119.755 119.600 -0.849 0.000 2.080 37 M HA -0.134 4.330 4.480 -0.026 0.000 0.260 37 M C 2.494 178.019 176.300 -1.290 0.000 1.068 37 M CA 2.489 57.173 55.300 -1.026 0.000 1.109 37 M CB -1.391 30.421 32.600 -1.312 0.000 1.342 37 M HN 0.438 nan 8.290 nan 0.000 0.405 38 T N -2.834 110.826 114.554 -1.490 0.000 2.904 38 T HA -0.046 4.288 4.350 -0.026 0.000 0.267 38 T C 1.664 175.913 174.700 -0.752 0.000 1.059 38 T CA 1.741 62.939 62.100 -1.503 0.000 1.137 38 T CB -0.732 67.291 68.868 -1.410 0.000 0.879 38 T HN 0.349 nan 8.240 nan 0.000 0.467 39 T N 1.727 115.941 114.554 -0.566 0.000 2.978 39 T HA 0.063 4.398 4.350 -0.026 0.000 0.262 39 T C 0.935 175.516 174.700 -0.198 0.000 1.063 39 T CA 0.672 62.585 62.100 -0.312 0.000 1.140 39 T CB -0.574 68.134 68.868 -0.266 0.000 0.886 39 T HN 0.424 nan 8.240 nan 0.000 0.470 40 T N 3.310 117.736 114.554 -0.212 0.000 2.784 40 T HA 0.251 4.586 4.350 -0.026 0.000 0.291 40 T C 0.121 174.798 174.700 -0.037 0.000 0.942 40 T CA -0.054 61.977 62.100 -0.115 0.000 1.161 40 T CB 0.478 69.271 68.868 -0.126 0.000 0.885 40 T HN 0.148 nan 8.240 nan 0.000 0.534 41 S N 2.022 117.712 115.700 -0.018 0.000 2.508 41 S HA 0.323 4.778 4.470 -0.026 0.000 0.284 41 S C 1.194 175.802 174.600 0.013 0.000 1.192 41 S CA -0.849 57.359 58.200 0.013 0.000 1.070 41 S CB 0.675 63.882 63.200 0.011 0.000 1.004 41 S HN 0.754 nan 8.310 nan 0.000 0.493 42 S N 3.259 118.976 115.700 0.028 0.000 2.743 42 S HA 0.303 4.758 4.470 -0.026 0.000 0.230 42 S C -0.242 174.368 174.600 0.017 0.000 0.950 42 S CA -0.405 57.810 58.200 0.026 0.000 0.976 42 S CB -0.562 62.663 63.200 0.041 0.000 0.779 42 S HN 0.569 nan 8.310 nan 0.000 0.487 43 V N 1.251 121.172 119.914 0.011 0.000 2.777 43 V HA 0.289 4.393 4.120 -0.026 0.000 0.267 43 V C -0.431 175.665 176.094 0.003 0.000 1.031 43 V CA -0.940 61.364 62.300 0.007 0.000 0.921 43 V CB 0.786 32.613 31.823 0.007 0.000 1.055 43 V HN 0.514 nan 8.190 nan 0.000 0.485 44 E N 3.674 123.874 120.200 0.001 0.000 2.812 44 E HA 0.204 4.539 4.350 -0.026 0.000 0.276 44 E C 1.384 177.983 176.600 -0.002 0.000 0.946 44 E CA 1.974 58.373 56.400 -0.002 0.000 0.971 44 E CB 0.252 29.951 29.700 -0.002 0.000 0.960 44 E HN 1.892 nan 8.360 nan 0.000 0.479 45 G N 3.149 111.947 108.800 -0.003 0.000 2.168 45 G HA2 -0.298 3.646 3.960 -0.026 0.000 0.263 45 G HA3 -0.298 3.646 3.960 -0.026 0.000 0.263 45 G C -0.109 174.789 174.900 -0.003 0.000 0.977 45 G CA 0.681 45.779 45.100 -0.004 0.000 0.659 45 G HN 0.536 nan 8.290 nan 0.000 0.533 46 K N 0.023 120.422 120.400 -0.001 0.000 2.208 46 K HA 0.598 4.903 4.320 -0.026 0.000 0.247 46 K C 0.143 176.745 176.600 0.003 0.000 0.953 46 K CA -0.571 55.716 56.287 0.001 0.000 0.837 46 K CB 1.621 34.123 32.500 0.003 0.000 1.131 46 K HN 0.420 nan 8.250 nan 0.000 0.431 47 Q N 0.971 120.776 119.800 0.008 0.000 2.458 47 Q HA 0.370 4.694 4.340 -0.026 0.000 0.282 47 Q C -0.671 175.348 176.000 0.032 0.000 1.106 47 Q CA -1.168 54.643 55.803 0.013 0.000 0.814 47 Q CB 1.614 30.360 28.738 0.014 0.000 1.425 47 Q HN 0.399 nan 8.270 nan 0.000 0.437 48 N N 0.726 119.455 118.700 0.048 0.000 2.463 48 N HA 0.364 5.089 4.740 -0.026 0.000 0.270 48 N C -1.112 174.457 175.510 0.097 0.000 1.205 48 N CA -0.508 52.602 53.050 0.100 0.000 0.974 48 N CB 0.748 39.349 38.487 0.191 0.000 1.197 48 N HN 0.399 nan 8.380 nan 0.000 0.504 49 L N 1.387 122.673 121.223 0.106 0.000 2.272 49 L HA 0.409 4.733 4.340 -0.026 0.000 0.289 49 L C -0.683 176.275 176.870 0.147 0.000 1.032 49 L CA -0.756 54.144 54.840 0.100 0.000 0.810 49 L CB 0.820 42.901 42.059 0.037 0.000 1.205 49 L HN 0.322 nan 8.230 nan 0.000 0.422 50 V N 4.037 124.044 119.914 0.154 0.000 2.394 50 V HA 0.590 4.694 4.120 -0.026 0.000 0.282 50 V C 0.020 176.202 176.094 0.146 0.000 1.031 50 V CA -0.622 61.782 62.300 0.173 0.000 0.881 50 V CB 1.142 33.053 31.823 0.146 0.000 0.982 50 V HN 0.653 nan 8.190 nan 0.000 0.451 51 I N 6.896 127.546 120.570 0.135 0.000 2.377 51 I HA 0.650 4.805 4.170 -0.026 0.000 0.293 51 I C 0.032 176.200 176.117 0.086 0.000 0.987 51 I CA -0.448 60.903 61.300 0.086 0.000 1.185 51 I CB 1.798 39.829 38.000 0.052 0.000 1.341 51 I HN 0.863 nan 8.210 nan 0.000 0.455 52 M N 3.971 123.610 119.600 0.065 0.000 2.578 52 M HA 0.653 5.118 4.480 -0.026 0.000 0.276 52 M C -0.546 175.774 176.300 0.032 0.000 1.245 52 M CA -0.664 54.670 55.300 0.057 0.000 0.871 52 M CB 1.892 34.571 32.600 0.131 0.000 1.722 52 M HN 0.480 nan 8.290 nan 0.000 0.473 53 G N 1.051 109.864 108.800 0.021 0.000 2.634 53 G HA2 0.218 4.163 3.960 -0.026 0.000 0.255 53 G HA3 0.218 4.163 3.960 -0.026 0.000 0.255 53 G C 0.218 175.174 174.900 0.094 0.000 1.205 53 G CA -0.396 44.724 45.100 0.034 0.000 0.884 53 G HN 1.014 nan 8.290 nan 0.000 0.549 54 K N -0.264 120.206 120.400 0.117 0.000 2.032 54 K HA -0.097 4.208 4.320 -0.026 0.000 0.209 54 K C 2.278 179.097 176.600 0.365 0.000 1.048 54 K CA 1.494 57.913 56.287 0.220 0.000 0.927 54 K CB -0.136 32.494 32.500 0.217 0.000 0.712 54 K HN 0.451 nan 8.250 nan 0.000 0.441 55 K N -0.401 120.149 120.400 0.251 0.000 2.217 55 K HA -0.057 4.248 4.320 -0.026 0.000 0.202 55 K C 1.740 178.440 176.600 0.166 0.000 1.051 55 K CA 1.352 57.775 56.287 0.227 0.000 0.952 55 K CB 0.176 32.746 32.500 0.118 0.000 0.736 55 K HN 0.179 nan 8.250 nan 0.000 0.453 56 T N 0.361 114.990 114.554 0.127 0.000 2.896 56 T HA -0.139 4.196 4.350 -0.026 0.000 0.263 56 T C 1.141 175.883 174.700 0.069 0.000 1.050 56 T CA 0.642 62.785 62.100 0.072 0.000 1.140 56 T CB -0.181 68.723 68.868 0.059 0.000 0.877 56 T HN 0.454 nan 8.240 nan 0.000 0.457 57 W N 1.346 122.586 121.300 -0.100 0.000 2.335 57 W HA -0.167 4.478 4.660 -0.026 0.000 0.311 57 W C 1.306 177.613 176.519 -0.353 0.000 1.213 57 W CA 1.006 58.192 57.345 -0.264 0.000 1.274 57 W CB -0.624 28.598 29.460 -0.396 0.000 1.148 57 W HN 0.282 nan 8.180 nan 0.000 0.498 58 F N 1.513 121.486 119.950 0.038 0.000 2.502 58 F HA -0.162 4.350 4.527 -0.026 0.000 0.298 58 F C 2.792 178.507 175.800 -0.142 0.000 1.111 58 F CA 1.615 59.565 58.000 -0.084 0.000 1.445 58 F CB -0.658 38.359 39.000 0.030 0.000 1.081 58 F HN -0.131 nan 8.300 nan 0.000 0.558 59 S N -0.281 115.422 115.700 0.005 0.000 2.603 59 S HA 0.102 4.557 4.470 -0.026 0.000 0.220 59 S C 0.451 174.964 174.600 -0.146 0.000 0.967 59 S CA -0.103 58.062 58.200 -0.059 0.000 0.920 59 S CB -0.886 62.280 63.200 -0.057 0.000 0.773 59 S HN 0.190 nan 8.310 nan 0.000 0.529 60 I N 2.869 123.297 120.570 -0.237 0.000 2.331 60 I HA 0.371 4.526 4.170 -0.026 0.000 0.292 60 I C -2.388 173.570 176.117 -0.266 0.000 0.998 60 I CA -2.744 58.398 61.300 -0.263 0.000 1.267 60 I CB 1.144 38.947 38.000 -0.330 0.000 1.386 60 I HN -0.030 nan 8.210 nan 0.000 0.476 61 P HA -0.098 nan 4.420 nan 0.000 0.261 61 P C 0.583 177.768 177.300 -0.192 0.000 1.165 61 P CA 0.415 63.410 63.100 -0.174 0.000 0.759 61 P CB 0.516 32.115 31.700 -0.168 0.000 0.772 62 E N 3.457 123.560 120.200 -0.162 0.000 2.136 62 E HA -0.325 4.009 4.350 -0.026 0.000 0.202 62 E C 1.765 178.284 176.600 -0.135 0.000 1.019 62 E CA 1.806 58.116 56.400 -0.151 0.000 0.819 62 E CB -0.082 29.571 29.700 -0.077 0.000 0.739 62 E HN 0.445 nan 8.360 nan 0.000 0.458 63 K N 0.225 120.563 120.400 -0.102 0.000 2.152 63 K HA -0.176 4.129 4.320 -0.026 0.000 0.206 63 K C 0.936 177.496 176.600 -0.067 0.000 1.048 63 K CA 1.524 57.768 56.287 -0.072 0.000 0.933 63 K CB 0.021 32.480 32.500 -0.068 0.000 0.721 63 K HN 0.057 nan 8.250 nan 0.000 0.447 64 N N 0.871 119.513 118.700 -0.097 0.000 2.268 64 N HA 0.049 4.773 4.740 -0.026 0.000 0.204 64 N C -0.623 174.818 175.510 -0.116 0.000 1.124 64 N CA 0.188 53.202 53.050 -0.061 0.000 0.838 64 N CB 0.517 38.980 38.487 -0.042 0.000 0.994 64 N HN 0.154 nan 8.380 nan 0.000 0.489 65 R N 1.263 121.649 120.500 -0.190 0.000 2.437 65 R HA 0.371 4.695 4.340 -0.026 0.000 0.310 65 R C -2.169 174.079 176.300 -0.086 0.000 0.955 65 R CA -1.385 54.541 56.100 -0.290 0.000 0.851 65 R CB 1.682 31.606 30.300 -0.627 0.000 1.161 65 R HN 0.060 nan 8.270 nan 0.000 0.446 66 P HA 0.072 nan 4.420 nan 0.000 0.275 66 P C -0.394 176.935 177.300 0.050 0.000 1.266 66 P CA -0.434 62.721 63.100 0.091 0.000 0.793 66 P CB 0.848 32.603 31.700 0.092 0.000 1.074 67 L N 0.865 122.144 121.223 0.094 0.000 2.433 67 L HA 0.108 4.433 4.340 -0.026 0.000 0.275 67 L C 0.957 177.871 176.870 0.073 0.000 1.128 67 L CA -0.188 54.699 54.840 0.079 0.000 0.875 67 L CB -0.227 41.893 42.059 0.102 0.000 1.171 67 L HN 0.314 nan 8.230 nan 0.000 0.463 68 K N 2.069 122.499 120.400 0.050 0.000 2.237 68 K HA 0.478 4.783 4.320 -0.026 0.000 0.270 68 K C 1.078 177.689 176.600 0.018 0.000 1.015 68 K CA 0.185 56.503 56.287 0.051 0.000 0.949 68 K CB 0.694 33.218 32.500 0.039 0.000 0.976 68 K HN 0.721 nan 8.250 nan 0.000 0.472 69 G N 1.028 109.847 108.800 0.031 0.000 2.176 69 G HA2 -0.287 3.657 3.960 -0.026 0.000 0.253 69 G HA3 -0.287 3.657 3.960 -0.026 0.000 0.253 69 G C -0.132 174.774 174.900 0.011 0.000 0.979 69 G CA -0.027 45.075 45.100 0.003 0.000 0.641 69 G HN 0.520 nan 8.290 nan 0.000 0.530 70 R N -0.795 119.735 120.500 0.050 0.000 2.854 70 R HA 0.713 5.038 4.340 -0.026 0.000 0.271 70 R C -0.089 176.317 176.300 0.176 0.000 0.994 70 R CA -1.005 55.141 56.100 0.076 0.000 0.945 70 R CB 1.466 31.790 30.300 0.040 0.000 1.194 70 R HN 0.168 nan 8.270 nan 0.000 0.476 71 I N 1.815 122.497 120.570 0.188 0.000 2.396 71 I HA 0.106 4.261 4.170 -0.026 0.000 0.289 71 I C -0.040 176.292 176.117 0.357 0.000 1.056 71 I CA 0.089 61.586 61.300 0.329 0.000 1.365 71 I CB 0.545 38.690 38.000 0.241 0.000 1.407 71 I HN 0.327 nan 8.210 nan 0.000 0.509 72 N N 7.828 126.792 118.700 0.441 0.000 2.422 72 N HA 0.407 5.132 4.740 -0.026 0.000 0.266 72 N C -1.013 174.558 175.510 0.101 0.000 1.007 72 N CA -0.498 52.652 53.050 0.166 0.000 0.941 72 N CB 2.063 40.585 38.487 0.057 0.000 1.115 72 N HN 0.422 nan 8.380 nan 0.000 0.492 73 L N 3.226 124.503 121.223 0.089 0.000 2.341 73 L HA 0.492 4.817 4.340 -0.026 0.000 0.278 73 L C -1.007 175.832 176.870 -0.052 0.000 1.005 73 L CA -0.750 54.123 54.840 0.055 0.000 0.818 73 L CB 1.534 43.651 42.059 0.097 0.000 1.259 73 L HN 0.139 nan 8.230 nan 0.000 0.418 74 V N 5.897 125.720 119.914 -0.153 0.000 2.472 74 V HA 0.384 4.489 4.120 -0.026 0.000 0.290 74 V C -0.009 176.034 176.094 -0.085 0.000 1.037 74 V CA -0.547 61.644 62.300 -0.183 0.000 0.908 74 V CB 1.707 33.280 31.823 -0.417 0.000 0.985 74 V HN 0.591 nan 8.190 nan 0.000 0.454 75 L N 4.073 125.270 121.223 -0.044 0.000 2.280 75 L HA 0.686 5.011 4.340 -0.026 0.000 0.287 75 L C -0.109 176.755 176.870 -0.009 0.000 1.023 75 L CA 0.250 55.078 54.840 -0.020 0.000 0.819 75 L CB 1.525 43.577 42.059 -0.013 0.000 1.212 75 L HN 0.825 nan 8.230 nan 0.000 0.420 76 S N 3.025 118.721 115.700 -0.006 0.000 2.565 76 S HA 0.497 4.951 4.470 -0.026 0.000 0.269 76 S C 0.086 174.691 174.600 0.007 0.000 1.153 76 S CA -0.654 57.551 58.200 0.009 0.000 0.835 76 S CB 1.929 65.139 63.200 0.016 0.000 1.122 76 S HN 0.710 nan 8.310 nan 0.000 0.462 77 R N 0.843 121.350 120.500 0.012 0.000 2.250 77 R HA 0.228 4.552 4.340 -0.026 0.000 0.194 77 R C 1.103 177.410 176.300 0.011 0.000 0.927 77 R CA 0.299 56.405 56.100 0.010 0.000 1.052 77 R CB 0.156 30.463 30.300 0.011 0.000 1.055 77 R HN 0.695 nan 8.270 nan 0.000 0.537 78 E N 1.015 121.224 120.200 0.015 0.000 2.250 78 E HA 0.062 4.397 4.350 -0.026 0.000 0.192 78 E C 0.364 176.972 176.600 0.014 0.000 0.986 78 E CA 0.243 56.651 56.400 0.014 0.000 0.849 78 E CB 0.241 29.950 29.700 0.015 0.000 0.797 78 E HN 0.174 nan 8.360 nan 0.000 0.482 79 L N 2.270 123.504 121.223 0.018 0.000 2.416 79 L HA 0.074 4.398 4.340 -0.026 0.000 0.272 79 L C 1.409 178.281 176.870 0.004 0.000 1.161 79 L CA -0.161 54.688 54.840 0.015 0.000 0.845 79 L CB 0.554 42.622 42.059 0.016 0.000 1.119 79 L HN -0.068 nan 8.230 nan 0.000 0.464 80 K N 2.228 122.630 120.400 0.003 0.000 2.334 80 K HA 0.098 4.402 4.320 -0.026 0.000 0.195 80 K C 0.244 176.841 176.600 -0.006 0.000 1.045 80 K CA 0.435 56.722 56.287 0.000 0.000 1.004 80 K CB 0.525 33.026 32.500 0.002 0.000 0.837 80 K HN 0.750 nan 8.250 nan 0.000 0.510 81 E N 1.006 121.199 120.200 -0.012 0.000 2.416 81 E HA 0.402 4.736 4.350 -0.026 0.000 0.273 81 E C -3.000 173.567 176.600 -0.055 0.000 0.935 81 E CA -2.537 53.846 56.400 -0.028 0.000 0.784 81 E CB 1.748 31.433 29.700 -0.025 0.000 1.301 81 E HN -0.301 nan 8.360 nan 0.000 0.454 82 P HA 0.187 nan 4.420 nan 0.000 0.268 82 P C -2.393 174.802 177.300 -0.174 0.000 1.204 82 P CA -0.856 62.133 63.100 -0.184 0.000 0.768 82 P CB -0.338 31.227 31.700 -0.226 0.000 0.842 83 P HA -0.002 nan 4.420 nan 0.000 0.270 83 P C -0.276 176.988 177.300 -0.060 0.000 1.227 83 P CA -0.150 62.900 63.100 -0.083 0.000 0.788 83 P CB 0.207 31.792 31.700 -0.192 0.000 0.926 84 Q N 0.717 120.580 119.800 0.106 0.000 2.300 84 Q HA 0.268 4.592 4.340 -0.026 0.000 0.280 84 Q C 0.982 177.084 176.000 0.170 0.000 1.033 84 Q CA 0.822 56.686 55.803 0.101 0.000 0.903 84 Q CB -0.577 28.237 28.738 0.127 0.000 1.195 84 Q HN 0.797 nan 8.270 nan 0.000 0.386 85 G N 1.935 110.790 108.800 0.093 0.000 2.225 85 G HA2 -0.298 3.646 3.960 -0.026 0.000 0.254 85 G HA3 -0.298 3.646 3.960 -0.026 0.000 0.254 85 G C 0.181 175.081 174.900 -0.000 0.000 0.988 85 G CA 0.033 45.209 45.100 0.127 0.000 0.625 85 G HN 1.107 nan 8.290 nan 0.000 0.527 86 A N -0.389 122.269 122.820 -0.271 0.000 2.271 86 A HA 0.744 5.049 4.320 -0.026 0.000 0.288 86 A C 0.997 178.265 177.584 -0.526 0.000 1.094 86 A CA 0.440 52.048 52.037 -0.714 0.000 0.828 86 A CB 0.383 18.669 19.000 -1.191 0.000 1.091 86 A HN 0.385 nan 8.150 nan 0.000 0.493 87 H N -0.540 118.352 119.070 -0.297 0.000 2.557 87 H HA 0.316 4.857 4.556 -0.026 0.000 0.281 87 H C -0.726 174.176 175.328 -0.709 0.000 0.990 87 H CA 0.642 56.413 56.048 -0.462 0.000 1.278 87 H CB 0.289 29.824 29.762 -0.380 0.000 1.451 87 H HN 0.545 nan 8.280 nan 0.000 0.516 88 F N -0.045 119.872 119.950 -0.055 0.000 2.645 88 F HA 0.411 4.923 4.527 -0.024 0.000 0.310 88 F C -0.973 174.756 175.800 -0.119 0.000 1.102 88 F CA -1.189 56.778 58.000 -0.055 0.000 0.952 88 F CB 2.423 41.411 39.000 -0.019 0.000 1.326 88 F HN -0.211 nan 8.300 nan 0.000 0.456 89 L N 1.152 122.438 121.223 0.105 0.000 2.410 89 L HA 0.862 5.186 4.340 -0.026 0.000 0.270 89 L C -1.190 175.700 176.870 0.034 0.000 0.983 89 L CA 0.149 54.995 54.840 0.009 0.000 0.822 89 L CB 2.008 44.043 42.059 -0.039 0.000 1.285 89 L HN 0.534 nan 8.230 nan 0.000 0.409 90 S N 3.090 118.795 115.700 0.008 0.000 2.599 90 S HA 0.575 5.029 4.470 -0.026 0.000 0.294 90 S C 0.438 175.036 174.600 -0.003 0.000 1.094 90 S CA -0.747 57.454 58.200 0.003 0.000 0.931 90 S CB 2.144 65.338 63.200 -0.009 0.000 1.093 90 S HN 0.695 nan 8.310 nan 0.000 0.488 91 R N 1.215 121.714 120.500 -0.002 0.000 2.100 91 R HA 0.207 4.532 4.340 -0.026 0.000 0.220 91 R C 0.821 177.121 176.300 -0.000 0.000 1.091 91 R CA 0.821 56.922 56.100 0.001 0.000 0.986 91 R CB 0.069 30.370 30.300 0.003 0.000 0.888 91 R HN 0.761 nan 8.270 nan 0.000 0.444 92 S N -2.474 113.224 115.700 -0.004 0.000 2.671 92 S HA 0.196 4.650 4.470 -0.026 0.000 0.277 92 S C 0.433 175.024 174.600 -0.016 0.000 1.165 92 S CA -0.867 57.330 58.200 -0.004 0.000 0.822 92 S CB 0.727 63.928 63.200 0.002 0.000 1.150 92 S HN 0.023 nan 8.310 nan 0.000 0.479 93 L N 0.959 122.170 121.223 -0.021 0.000 2.093 93 L HA 0.041 4.365 4.340 -0.026 0.000 0.208 93 L C 1.621 178.447 176.870 -0.073 0.000 1.085 93 L CA 2.078 56.889 54.840 -0.048 0.000 0.755 93 L CB -0.689 41.340 42.059 -0.050 0.000 0.904 93 L HN 0.782 nan 8.230 nan 0.000 0.435 94 D N -0.186 120.188 120.400 -0.044 0.000 2.084 94 D HA -0.187 4.438 4.640 -0.026 0.000 0.194 94 D C 1.817 178.099 176.300 -0.030 0.000 0.990 94 D CA 1.510 55.495 54.000 -0.026 0.000 0.826 94 D CB -0.268 40.540 40.800 0.013 0.000 0.971 94 D HN 0.372 nan 8.370 nan 0.000 0.453 95 D N 0.238 120.624 120.400 -0.024 0.000 2.144 95 D HA -0.068 4.556 4.640 -0.026 0.000 0.200 95 D C 1.983 178.255 176.300 -0.047 0.000 0.978 95 D CA 1.098 55.082 54.000 -0.027 0.000 0.833 95 D CB -0.181 40.610 40.800 -0.015 0.000 0.961 95 D HN 0.124 nan 8.370 nan 0.000 0.470 96 A N 0.706 123.494 122.820 -0.052 0.000 1.933 96 A HA -0.124 4.180 4.320 -0.026 0.000 0.218 96 A C 2.399 179.926 177.584 -0.095 0.000 1.175 96 A CA 0.883 52.877 52.037 -0.072 0.000 0.628 96 A CB -0.662 18.303 19.000 -0.059 0.000 0.814 96 A HN 0.180 nan 8.150 nan 0.000 0.444 97 L N -0.785 120.384 121.223 -0.091 0.000 1.988 97 L HA -0.199 4.125 4.340 -0.026 0.000 0.207 97 L C 2.551 179.374 176.870 -0.079 0.000 1.071 97 L CA 1.814 56.596 54.840 -0.097 0.000 0.744 97 L CB -0.588 41.397 42.059 -0.123 0.000 0.893 97 L HN 0.313 nan 8.230 nan 0.000 0.433 98 K N 0.267 120.632 120.400 -0.059 0.000 2.071 98 K HA -0.296 4.009 4.320 -0.026 0.000 0.217 98 K C 2.061 178.619 176.600 -0.071 0.000 1.054 98 K CA 1.837 58.094 56.287 -0.049 0.000 0.937 98 K CB -0.668 31.812 32.500 -0.033 0.000 0.719 98 K HN 0.175 nan 8.250 nan 0.000 0.454 99 L N 1.025 122.190 121.223 -0.097 0.000 2.197 99 L HA -0.285 4.040 4.340 -0.026 0.000 0.215 99 L C 2.245 179.010 176.870 -0.175 0.000 1.095 99 L CA 1.394 56.145 54.840 -0.148 0.000 0.764 99 L CB -0.341 41.596 42.059 -0.204 0.000 0.897 99 L HN 0.306 nan 8.230 nan 0.000 0.436 100 T N -0.880 113.587 114.554 -0.146 0.000 2.777 100 T HA -0.133 4.201 4.350 -0.026 0.000 0.266 100 T C 1.663 176.309 174.700 -0.090 0.000 1.040 100 T CA 1.391 63.414 62.100 -0.127 0.000 1.141 100 T CB -0.044 68.763 68.868 -0.101 0.000 0.868 100 T HN 0.413 nan 8.240 nan 0.000 0.444 101 E N 1.382 121.540 120.200 -0.071 0.000 2.072 101 E HA -0.031 4.304 4.350 -0.026 0.000 0.191 101 E C 0.987 177.558 176.600 -0.048 0.000 0.985 101 E CA 0.572 56.943 56.400 -0.048 0.000 0.801 101 E CB -0.453 29.227 29.700 -0.034 0.000 0.750 101 E HN 0.499 nan 8.360 nan 0.000 0.452 102 Q N 1.230 120.994 119.800 -0.060 0.000 2.369 102 Q HA -0.031 4.293 4.340 -0.026 0.000 0.295 102 Q C -1.718 174.253 176.000 -0.048 0.000 1.075 102 Q CA -1.083 54.690 55.803 -0.050 0.000 0.941 102 Q CB -0.628 28.076 28.738 -0.055 0.000 1.260 102 Q HN -0.007 nan 8.270 nan 0.000 0.417 103 P HA -0.132 nan 4.420 nan 0.000 0.229 103 P C 0.712 177.996 177.300 -0.026 0.000 1.150 103 P CA 0.930 64.016 63.100 -0.024 0.000 0.765 103 P CB 0.325 32.017 31.700 -0.013 0.000 0.783 104 E N -0.238 119.939 120.200 -0.038 0.000 2.002 104 E HA -0.164 4.171 4.350 -0.026 0.000 0.205 104 E C 1.423 177.990 176.600 -0.055 0.000 1.020 104 E CA 1.339 57.717 56.400 -0.038 0.000 0.856 104 E CB -0.477 29.181 29.700 -0.069 0.000 0.788 104 E HN 0.197 nan 8.360 nan 0.000 0.477 105 L N -0.248 120.908 121.223 -0.111 0.000 2.590 105 L HA 0.215 4.540 4.340 -0.026 0.000 0.227 105 L C 2.019 178.849 176.870 -0.068 0.000 1.099 105 L CA 0.265 55.046 54.840 -0.100 0.000 0.872 105 L CB 0.010 41.955 42.059 -0.189 0.000 1.088 105 L HN 0.172 nan 8.230 nan 0.000 0.479 106 A N 2.382 125.163 122.820 -0.065 0.000 1.900 106 A HA -0.362 3.942 4.320 -0.026 0.000 0.225 106 A C 1.895 179.460 177.584 -0.033 0.000 1.414 106 A CA 2.928 54.937 52.037 -0.046 0.000 0.702 106 A CB -1.055 17.923 19.000 -0.037 0.000 0.845 106 A HN 0.682 nan 8.150 nan 0.000 0.478 107 N N -0.203 118.482 118.700 -0.025 0.000 2.467 107 N HA 0.002 4.726 4.740 -0.026 0.000 0.184 107 N C 0.931 176.432 175.510 -0.015 0.000 1.106 107 N CA 1.197 54.237 53.050 -0.017 0.000 0.892 107 N CB -0.161 38.319 38.487 -0.012 0.000 0.969 107 N HN 0.770 nan 8.380 nan 0.000 0.454 108 K N -0.284 120.104 120.400 -0.019 0.000 2.354 108 K HA 0.226 4.530 4.320 -0.026 0.000 0.194 108 K C -0.291 176.302 176.600 -0.012 0.000 1.038 108 K CA 0.051 56.330 56.287 -0.013 0.000 1.052 108 K CB 0.842 33.337 32.500 -0.009 0.000 0.861 108 K HN -0.043 nan 8.250 nan 0.000 0.535 109 V N 2.678 122.580 119.914 -0.020 0.000 2.394 109 V HA 0.044 4.148 4.120 -0.026 0.000 0.282 109 V C 0.298 176.385 176.094 -0.012 0.000 1.031 109 V CA -0.524 61.766 62.300 -0.016 0.000 0.881 109 V CB 1.386 33.188 31.823 -0.035 0.000 0.982 109 V HN 0.105 nan 8.190 nan 0.000 0.451 110 D N 4.366 124.767 120.400 0.001 0.000 2.237 110 D HA 0.171 4.796 4.640 -0.026 0.000 0.267 110 D C 0.664 176.955 176.300 -0.015 0.000 1.226 110 D CA 0.744 54.745 54.000 0.002 0.000 0.947 110 D CB 0.191 41.001 40.800 0.016 0.000 0.941 110 D HN 0.462 nan 8.370 nan 0.000 0.333 111 M N 0.465 120.060 119.600 -0.008 0.000 2.444 111 M HA 0.348 4.812 4.480 -0.026 0.000 0.319 111 M C -0.405 175.834 176.300 -0.102 0.000 1.183 111 M CA -1.051 54.190 55.300 -0.098 0.000 1.032 111 M CB 2.542 35.053 32.600 -0.149 0.000 1.569 111 M HN 0.010 nan 8.290 nan 0.000 0.468 112 V N 1.546 121.316 119.914 -0.240 0.000 2.495 112 V HA 0.584 4.688 4.120 -0.026 0.000 0.298 112 V C -2.204 173.721 176.094 -0.281 0.000 1.031 112 V CA -0.322 61.893 62.300 -0.142 0.000 0.871 112 V CB 1.102 32.871 31.823 -0.090 0.000 0.988 112 V HN 0.854 nan 8.190 nan 0.000 0.432 113 W N 5.738 127.022 121.300 -0.026 0.000 2.532 113 W HA 0.676 5.323 4.660 -0.020 0.000 0.321 113 W C -0.204 176.349 176.519 0.056 0.000 1.037 113 W CA -0.672 56.670 57.345 -0.005 0.000 1.220 113 W CB 1.764 31.176 29.460 -0.079 0.000 1.361 113 W HN 0.437 nan 8.180 nan 0.000 0.468 114 I N 4.853 125.619 120.570 0.327 0.000 2.297 114 I HA 0.077 4.232 4.170 -0.026 0.000 0.291 114 I C 0.953 177.297 176.117 0.378 0.000 1.033 114 I CA -0.526 60.932 61.300 0.264 0.000 1.253 114 I CB 0.795 38.921 38.000 0.211 0.000 1.396 114 I HN 0.416 nan 8.210 nan 0.000 0.476 115 V N 2.835 122.918 119.914 0.282 0.000 3.342 115 V HA 0.698 4.803 4.120 -0.026 0.000 0.322 115 V C 0.501 176.693 176.094 0.162 0.000 1.370 115 V CA 0.130 62.653 62.300 0.370 0.000 1.170 115 V CB -0.499 31.600 31.823 0.460 0.000 1.101 115 V HN 0.972 nan 8.190 nan 0.000 0.442 116 G N -1.405 107.220 108.800 -0.293 0.000 2.335 116 G HA2 0.454 4.398 3.960 -0.026 0.000 0.592 116 G HA3 0.454 4.398 3.960 -0.026 0.000 0.592 116 G C -0.251 174.449 174.900 -0.333 0.000 1.442 116 G CA -0.224 44.607 45.100 -0.448 0.000 0.976 116 G HN 0.943 nan 8.290 nan 0.000 0.652 117 G N -0.847 107.808 108.800 -0.242 0.000 2.736 117 G HA2 0.676 4.620 3.960 -0.026 0.000 0.229 117 G HA3 0.676 4.620 3.960 -0.026 0.000 0.229 117 G C 1.572 176.433 174.900 -0.065 0.000 1.380 117 G CA 1.043 46.075 45.100 -0.113 0.000 1.040 117 G HN 1.745 nan 8.290 nan 0.000 0.568 118 S N -0.102 115.689 115.700 0.152 0.000 2.400 118 S HA -0.182 4.273 4.470 -0.026 0.000 0.232 118 S C 2.407 177.073 174.600 0.109 0.000 1.025 118 S CA 1.887 60.226 58.200 0.232 0.000 0.993 118 S CB -0.528 62.779 63.200 0.179 0.000 0.808 118 S HN 0.525 nan 8.310 nan 0.000 0.478 119 S N 2.139 117.866 115.700 0.045 0.000 2.355 119 S HA -0.039 4.415 4.470 -0.026 0.000 0.222 119 S C 1.952 176.554 174.600 0.004 0.000 1.031 119 S CA 1.206 59.421 58.200 0.024 0.000 0.993 119 S CB -0.842 62.369 63.200 0.018 0.000 0.859 119 S HN 0.429 nan 8.310 nan 0.000 0.453 120 V N 0.432 120.311 119.914 -0.058 0.000 2.667 120 V HA -0.092 4.013 4.120 -0.026 0.000 0.252 120 V C 1.927 178.001 176.094 -0.035 0.000 1.065 120 V CA 1.285 63.537 62.300 -0.080 0.000 1.083 120 V CB -1.100 30.640 31.823 -0.140 0.000 0.692 120 V HN 0.494 nan 8.190 nan 0.000 0.468 121 Y N 0.415 120.755 120.300 0.066 0.000 2.243 121 Y HA -0.080 4.454 4.550 -0.028 0.000 0.293 121 Y C 2.592 178.464 175.900 -0.046 0.000 1.124 121 Y CA 1.456 59.586 58.100 0.050 0.000 1.159 121 Y CB -0.133 38.353 38.460 0.043 0.000 1.008 121 Y HN 0.079 nan 8.280 nan 0.000 0.527 122 K N 1.310 121.766 120.400 0.093 0.000 2.020 122 K HA -0.289 4.016 4.320 -0.026 0.000 0.212 122 K C 1.992 178.623 176.600 0.051 0.000 1.050 122 K CA 2.234 58.529 56.287 0.013 0.000 0.929 122 K CB -0.215 32.284 32.500 -0.001 0.000 0.714 122 K HN 0.557 nan 8.250 nan 0.000 0.443 123 E N -0.230 120.006 120.200 0.061 0.000 2.204 123 E HA -0.158 4.176 4.350 -0.026 0.000 0.194 123 E C 1.732 178.394 176.600 0.104 0.000 0.989 123 E CA 1.022 57.464 56.400 0.070 0.000 0.824 123 E CB -0.167 29.563 29.700 0.049 0.000 0.756 123 E HN 0.362 nan 8.360 nan 0.000 0.477 124 A N 1.503 124.397 122.820 0.124 0.000 1.929 124 A HA 0.007 4.312 4.320 -0.026 0.000 0.216 124 A C 2.237 179.945 177.584 0.207 0.000 1.176 124 A CA 1.146 53.276 52.037 0.156 0.000 0.628 124 A CB -0.446 18.657 19.000 0.171 0.000 0.816 124 A HN 0.262 nan 8.150 nan 0.000 0.444 125 M N -0.122 119.593 119.600 0.192 0.000 2.539 125 M HA -0.084 4.381 4.480 -0.026 0.000 0.261 125 M C 0.904 177.327 176.300 0.204 0.000 1.069 125 M CA 0.818 56.251 55.300 0.221 0.000 1.081 125 M CB -0.195 32.469 32.600 0.107 0.000 1.412 125 M HN 0.357 nan 8.290 nan 0.000 0.482 126 N N -1.561 117.231 118.700 0.153 0.000 2.273 126 N HA 0.007 4.731 4.740 -0.026 0.000 0.192 126 N C 0.279 175.852 175.510 0.106 0.000 1.132 126 N CA 0.132 53.246 53.050 0.107 0.000 0.887 126 N CB 0.049 38.583 38.487 0.078 0.000 1.048 126 N HN 0.366 nan 8.380 nan 0.000 0.490 127 H N 3.640 122.746 119.070 0.059 0.000 2.964 127 H HA 0.061 4.612 4.556 -0.008 0.000 0.328 127 H C -2.333 173.019 175.328 0.040 0.000 1.030 127 H CA -0.715 55.359 56.048 0.043 0.000 1.445 127 H CB 0.918 30.707 29.762 0.044 0.000 1.449 127 H HN 0.049 nan 8.280 nan 0.000 0.581 128 P HA 0.370 nan 4.420 nan 0.000 0.281 128 P C -0.113 176.981 177.300 -0.342 0.000 1.249 128 P CA 0.106 63.041 63.100 -0.275 0.000 0.810 128 P CB 1.868 33.442 31.700 -0.210 0.000 1.008 129 G N 0.264 108.988 108.800 -0.127 0.000 2.343 129 G HA2 -0.020 3.925 3.960 -0.026 0.000 0.465 129 G HA3 -0.020 3.925 3.960 -0.026 0.000 0.465 129 G C -1.653 173.303 174.900 0.094 0.000 1.282 129 G CA -0.751 44.337 45.100 -0.022 0.000 0.996 129 G HN 0.870 nan 8.290 nan 0.000 0.521 130 H N -0.402 118.680 119.070 0.020 0.000 2.580 130 H HA 0.815 5.355 4.556 -0.027 0.000 0.322 130 H C -0.533 174.832 175.328 0.062 0.000 1.082 130 H CA -0.410 55.652 56.048 0.023 0.000 1.383 130 H CB 1.335 31.108 29.762 0.019 0.000 1.450 130 H HN 0.925 nan 8.280 nan 0.000 0.505 131 L N 4.223 125.504 121.223 0.097 0.000 2.466 131 L HA 0.496 4.820 4.340 -0.026 0.000 0.258 131 L C -1.583 175.344 176.870 0.094 0.000 0.973 131 L CA -0.599 54.270 54.840 0.048 0.000 0.826 131 L CB 1.893 44.074 42.059 0.203 0.000 1.372 131 L HN 0.710 nan 8.230 nan 0.000 0.409 132 K N 4.170 124.603 120.400 0.055 0.000 2.371 132 K HA 0.681 4.985 4.320 -0.026 0.000 0.251 132 K C -1.716 174.986 176.600 0.169 0.000 0.934 132 K CA -0.926 55.408 56.287 0.077 0.000 0.798 132 K CB 2.317 34.783 32.500 -0.056 0.000 1.204 132 K HN 0.266 nan 8.250 nan 0.000 0.427 133 L N 2.905 124.203 121.223 0.125 0.000 2.313 133 L HA 0.450 4.775 4.340 -0.026 0.000 0.283 133 L C -0.834 176.084 176.870 0.080 0.000 1.013 133 L CA -0.368 54.566 54.840 0.157 0.000 0.816 133 L CB 0.334 42.405 42.059 0.021 0.000 1.236 133 L HN 0.490 nan 8.230 nan 0.000 0.419 134 F N 3.282 123.339 119.950 0.177 0.000 2.332 134 F HA 0.485 4.996 4.527 -0.026 0.000 0.368 134 F C 0.209 176.121 175.800 0.187 0.000 1.110 134 F CA -0.700 57.433 58.000 0.221 0.000 1.087 134 F CB 1.378 40.568 39.000 0.317 0.000 1.235 134 F HN 0.052 nan 8.300 nan 0.000 0.470 135 V N 2.560 122.621 119.914 0.245 0.000 2.435 135 V HA 0.418 4.522 4.120 -0.026 0.000 0.290 135 V C 0.009 176.204 176.094 0.169 0.000 1.030 135 V CA -0.642 61.716 62.300 0.097 0.000 0.881 135 V CB 1.870 33.711 31.823 0.031 0.000 0.983 135 V HN 0.652 nan 8.190 nan 0.000 0.445 136 T N 5.651 120.253 114.554 0.080 0.000 2.801 136 T HA 0.376 4.710 4.350 -0.026 0.000 0.306 136 T C 0.021 174.634 174.700 -0.144 0.000 1.020 136 T CA -0.571 61.526 62.100 -0.005 0.000 0.948 136 T CB 0.150 69.010 68.868 -0.014 0.000 0.962 136 T HN 0.415 nan 8.240 nan 0.000 0.465 137 R N 3.359 123.778 120.500 -0.136 0.000 2.216 137 R HA 0.373 4.698 4.340 -0.026 0.000 0.332 137 R C -0.311 175.896 176.300 -0.156 0.000 1.056 137 R CA -0.376 55.649 56.100 -0.124 0.000 0.901 137 R CB 0.882 31.146 30.300 -0.060 0.000 1.039 137 R HN 0.604 nan 8.270 nan 0.000 0.456 138 I N 4.315 124.755 120.570 -0.217 0.000 2.304 138 I HA 0.154 4.309 4.170 -0.026 0.000 0.291 138 I C 0.970 177.051 176.117 -0.061 0.000 1.018 138 I CA -0.165 61.001 61.300 -0.225 0.000 1.260 138 I CB 1.031 38.665 38.000 -0.611 0.000 1.390 138 I HN 0.385 nan 8.210 nan 0.000 0.475 139 M N 7.563 127.147 119.600 -0.026 0.000 3.742 139 M HA 0.163 4.628 4.480 -0.026 0.000 0.197 139 M C -0.411 175.887 176.300 -0.003 0.000 1.417 139 M CA 0.387 55.678 55.300 -0.015 0.000 1.653 139 M CB -0.640 31.939 32.600 -0.035 0.000 1.079 139 M HN 0.564 nan 8.290 nan 0.000 0.558 140 Q N -2.307 117.502 119.800 0.016 0.000 2.776 140 Q HA 0.378 4.703 4.340 -0.026 0.000 0.289 140 Q C -1.815 174.151 176.000 -0.056 0.000 0.912 140 Q CA -1.276 54.487 55.803 -0.067 0.000 0.789 140 Q CB 0.929 29.549 28.738 -0.197 0.000 1.498 140 Q HN -0.028 nan 8.270 nan 0.000 0.408 141 D N 0.592 120.879 120.400 -0.188 0.000 2.264 141 D HA 0.571 5.195 4.640 -0.026 0.000 0.250 141 D C -1.285 174.808 176.300 -0.346 0.000 1.113 141 D CA 0.379 54.316 54.000 -0.105 0.000 0.871 141 D CB 0.518 41.285 40.800 -0.055 0.000 1.167 141 D HN 0.259 nan 8.370 nan 0.000 0.447 142 F N 0.423 120.465 119.950 0.153 0.000 2.561 142 F HA 0.155 4.666 4.527 -0.026 0.000 0.313 142 F C 0.568 176.436 175.800 0.114 0.000 1.126 142 F CA -1.066 57.028 58.000 0.156 0.000 0.918 142 F CB 1.573 40.735 39.000 0.270 0.000 1.199 142 F HN 0.154 nan 8.300 nan 0.000 0.444 143 E N 2.207 122.554 120.200 0.245 0.000 2.415 143 E HA 0.363 4.698 4.350 -0.026 0.000 0.263 143 E C -0.830 175.826 176.600 0.094 0.000 0.995 143 E CA 0.445 56.935 56.400 0.149 0.000 0.915 143 E CB 0.637 30.399 29.700 0.103 0.000 0.951 143 E HN 0.634 nan 8.360 nan 0.000 0.449 144 S N 2.258 117.992 115.700 0.057 0.000 2.685 144 S HA 0.224 4.679 4.470 -0.026 0.000 0.282 144 S C -0.714 173.803 174.600 -0.138 0.000 1.159 144 S CA -0.444 57.675 58.200 -0.136 0.000 0.833 144 S CB 1.401 64.396 63.200 -0.343 0.000 1.151 144 S HN 0.779 nan 8.310 nan 0.000 0.485 145 D N -0.801 119.442 120.400 -0.262 0.000 2.453 145 D HA 0.142 4.766 4.640 -0.026 0.000 0.256 145 D C 0.112 176.340 176.300 -0.120 0.000 1.152 145 D CA 0.185 54.143 54.000 -0.071 0.000 0.818 145 D CB 0.374 41.158 40.800 -0.027 0.000 1.259 145 D HN 0.380 nan 8.370 nan 0.000 0.531 146 T N -0.413 113.882 114.554 -0.430 0.000 2.886 146 T HA 0.624 4.958 4.350 -0.026 0.000 0.292 146 T C -1.818 172.470 174.700 -0.686 0.000 1.012 146 T CA -0.526 61.393 62.100 -0.302 0.000 0.982 146 T CB 0.737 69.542 68.868 -0.104 0.000 1.018 146 T HN -0.065 nan 8.240 nan 0.000 0.451 147 F N 2.661 122.686 119.950 0.125 0.000 2.561 147 F HA 0.661 5.172 4.527 -0.027 0.000 0.321 147 F C -0.260 175.667 175.800 0.211 0.000 1.065 147 F CA -1.231 56.868 58.000 0.164 0.000 0.934 147 F CB 1.310 40.378 39.000 0.113 0.000 1.215 147 F HN 0.521 nan 8.300 nan 0.000 0.471 148 F N 4.435 124.534 119.950 0.248 0.000 2.389 148 F HA 0.476 4.988 4.527 -0.025 0.000 0.337 148 F C -2.025 173.844 175.800 0.116 0.000 1.112 148 F CA -2.445 55.630 58.000 0.125 0.000 1.192 148 F CB 0.457 39.458 39.000 0.002 0.000 1.185 148 F HN 0.172 nan 8.300 nan 0.000 0.552 149 P HA 0.055 nan 4.420 nan 0.000 0.274 149 P C -1.241 175.929 177.300 -0.217 0.000 1.256 149 P CA -0.495 62.438 63.100 -0.278 0.000 0.795 149 P CB 0.425 31.956 31.700 -0.280 0.000 1.038 150 E N 1.169 121.309 120.200 -0.100 0.000 2.366 150 E HA 0.101 4.436 4.350 -0.026 0.000 0.266 150 E C -0.535 176.014 176.600 -0.086 0.000 1.015 150 E CA -0.280 56.092 56.400 -0.047 0.000 0.906 150 E CB -0.007 29.677 29.700 -0.026 0.000 0.979 150 E HN 0.286 nan 8.360 nan 0.000 0.443 151 I N 3.901 124.419 120.570 -0.087 0.000 2.371 151 I HA 0.022 4.177 4.170 -0.026 0.000 0.290 151 I C 0.243 176.334 176.117 -0.044 0.000 1.028 151 I CA -0.336 60.856 61.300 -0.181 0.000 1.345 151 I CB 0.832 38.605 38.000 -0.378 0.000 1.407 151 I HN 0.528 nan 8.210 nan 0.000 0.501 152 D N 6.969 127.409 120.400 0.067 0.000 2.411 152 D HA 0.188 4.812 4.640 -0.026 0.000 0.225 152 D C 0.842 177.272 176.300 0.216 0.000 1.156 152 D CA -0.155 53.932 54.000 0.145 0.000 0.874 152 D CB 0.921 41.811 40.800 0.150 0.000 1.034 152 D HN 0.424 nan 8.370 nan 0.000 0.502 153 L N 2.799 124.116 121.223 0.155 0.000 2.456 153 L HA -0.040 4.285 4.340 -0.026 0.000 0.224 153 L C 1.747 178.702 176.870 0.141 0.000 1.148 153 L CA 0.621 55.568 54.840 0.179 0.000 0.825 153 L CB -0.087 42.063 42.059 0.151 0.000 0.937 153 L HN 0.426 nan 8.230 nan 0.000 0.450 154 E N 0.090 120.354 120.200 0.108 0.000 2.371 154 E HA -0.101 4.234 4.350 -0.026 0.000 0.194 154 E C 1.671 178.304 176.600 0.055 0.000 1.012 154 E CA 0.606 57.047 56.400 0.068 0.000 0.860 154 E CB 0.368 30.097 29.700 0.048 0.000 0.811 154 E HN 0.472 nan 8.360 nan 0.000 0.502 155 K N -0.602 119.848 120.400 0.083 0.000 2.306 155 K HA 0.104 4.408 4.320 -0.026 0.000 0.200 155 K C -0.055 176.502 176.600 -0.072 0.000 1.083 155 K CA 0.140 56.417 56.287 -0.018 0.000 0.959 155 K CB 0.641 33.114 32.500 -0.046 0.000 0.994 155 K HN -0.071 nan 8.250 nan 0.000 0.492 156 Y N 1.715 122.074 120.300 0.099 0.000 2.360 156 Y HA 0.279 4.822 4.550 -0.012 0.000 0.337 156 Y C -0.243 175.780 175.900 0.206 0.000 1.039 156 Y CA -0.727 57.470 58.100 0.162 0.000 1.109 156 Y CB 1.324 39.892 38.460 0.180 0.000 1.201 156 Y HN -0.323 nan 8.280 nan 0.000 0.458 157 K N 3.474 124.054 120.400 0.299 0.000 2.185 157 K HA 0.306 4.611 4.320 -0.026 0.000 0.269 157 K C -1.107 175.536 176.600 0.072 0.000 0.987 157 K CA -1.116 55.273 56.287 0.170 0.000 0.865 157 K CB 2.152 34.702 32.500 0.083 0.000 1.090 157 K HN 0.457 nan 8.250 nan 0.000 0.450 158 L N 4.587 125.748 121.223 -0.103 0.000 2.418 158 L HA 0.138 4.462 4.340 -0.026 0.000 0.274 158 L C -0.527 176.206 176.870 -0.228 0.000 1.135 158 L CA 0.225 54.770 54.840 -0.491 0.000 0.870 158 L CB -0.000 41.822 42.059 -0.394 0.000 1.154 158 L HN 0.476 nan 8.230 nan 0.000 0.462 159 L N 8.058 129.162 121.223 -0.197 0.000 2.397 159 L HA 0.290 4.615 4.340 -0.026 0.000 0.271 159 L C -0.801 176.045 176.870 -0.040 0.000 1.148 159 L CA -1.394 53.415 54.840 -0.051 0.000 0.825 159 L CB 0.513 42.589 42.059 0.029 0.000 1.117 159 L HN 0.596 nan 8.230 nan 0.000 0.456 160 P HA -0.131 nan 4.420 nan 0.000 0.222 160 P C -0.175 177.136 177.300 0.018 0.000 1.147 160 P CA 1.236 64.335 63.100 -0.002 0.000 0.790 160 P CB 0.334 32.036 31.700 0.003 0.000 0.780 161 E N -2.998 117.232 120.200 0.049 0.000 2.411 161 E HA 0.314 4.649 4.350 -0.026 0.000 0.279 161 E C -2.011 174.685 176.600 0.160 0.000 1.132 161 E CA -0.918 55.534 56.400 0.087 0.000 0.876 161 E CB 0.450 30.183 29.700 0.054 0.000 1.335 161 E HN -0.124 nan 8.360 nan 0.000 0.436 162 Y N 0.920 121.241 120.300 0.034 0.000 2.401 162 Y HA 0.356 4.890 4.550 -0.026 0.000 0.330 162 Y C -2.538 173.414 175.900 0.086 0.000 1.071 162 Y CA -1.793 56.344 58.100 0.062 0.000 1.049 162 Y CB 2.089 40.591 38.460 0.070 0.000 1.239 162 Y HN 0.370 nan 8.280 nan 0.000 0.437 163 P HA 0.185 nan 4.420 nan 0.000 0.262 163 P C 0.625 177.952 177.300 0.045 0.000 1.199 163 P CA 1.591 64.615 63.100 -0.126 0.000 0.763 163 P CB 0.619 32.194 31.700 -0.210 0.000 0.790 164 G N 1.679 110.526 108.800 0.079 0.000 2.157 164 G HA2 -0.171 3.773 3.960 -0.026 0.000 0.239 164 G HA3 -0.171 3.773 3.960 -0.026 0.000 0.239 164 G C -0.196 174.794 174.900 0.150 0.000 0.982 164 G CA -0.155 45.008 45.100 0.104 0.000 0.650 164 G HN 0.559 nan 8.290 nan 0.000 0.527 165 V N 2.560 122.587 119.914 0.190 0.000 2.376 165 V HA 0.512 4.617 4.120 -0.026 0.000 0.287 165 V C 0.521 176.695 176.094 0.134 0.000 1.015 165 V CA -1.247 61.155 62.300 0.171 0.000 0.834 165 V CB 1.550 33.560 31.823 0.313 0.000 1.001 165 V HN 0.238 nan 8.190 nan 0.000 0.428 166 L N 3.497 124.782 121.223 0.103 0.000 2.514 166 L HA 0.148 4.473 4.340 -0.026 0.000 0.280 166 L C 1.481 178.480 176.870 0.215 0.000 1.223 166 L CA 0.825 55.763 54.840 0.163 0.000 0.864 166 L CB 0.613 42.796 42.059 0.207 0.000 1.118 166 L HN 0.711 nan 8.230 nan 0.000 0.494 167 S N 0.226 116.004 115.700 0.131 0.000 2.524 167 S HA 0.007 4.462 4.470 -0.026 0.000 0.216 167 S C 0.394 175.022 174.600 0.048 0.000 0.987 167 S CA -0.247 58.009 58.200 0.094 0.000 0.909 167 S CB -0.002 63.234 63.200 0.061 0.000 0.781 167 S HN 0.844 nan 8.310 nan 0.000 0.521 168 D N 0.503 120.923 120.400 0.034 0.000 2.384 168 D HA 0.277 4.901 4.640 -0.026 0.000 0.250 168 D C -0.117 176.133 176.300 -0.084 0.000 1.029 168 D CA -0.621 53.365 54.000 -0.022 0.000 0.990 168 D CB 0.861 41.652 40.800 -0.015 0.000 1.175 168 D HN -0.153 nan 8.370 nan 0.000 0.532 169 V N 1.280 121.120 119.914 -0.123 0.000 2.655 169 V HA 0.051 4.156 4.120 -0.026 0.000 0.300 169 V C 0.555 176.473 176.094 -0.292 0.000 1.044 169 V CA -0.038 62.136 62.300 -0.211 0.000 1.095 169 V CB 0.546 32.272 31.823 -0.161 0.000 0.952 169 V HN 0.446 nan 8.190 nan 0.000 0.485 170 Q N 3.164 122.638 119.800 -0.544 0.000 2.306 170 Q HA 0.699 5.023 4.340 -0.026 0.000 0.269 170 Q C -0.569 175.016 176.000 -0.691 0.000 1.053 170 Q CA -0.690 54.706 55.803 -0.679 0.000 0.879 170 Q CB 2.528 30.646 28.738 -1.034 0.000 1.344 170 Q HN 0.844 nan 8.270 nan 0.000 0.464 171 E N 0.308 120.230 120.200 -0.463 0.000 2.311 171 E HA 0.380 4.715 4.350 -0.026 0.000 0.281 171 E C -1.720 174.839 176.600 -0.069 0.000 0.905 171 E CA -0.028 56.226 56.400 -0.244 0.000 0.778 171 E CB 1.601 31.216 29.700 -0.142 0.000 1.240 171 E HN 0.509 nan 8.360 nan 0.000 0.410 172 E N 2.848 123.079 120.200 0.052 0.000 2.321 172 E HA 0.270 4.604 4.350 -0.026 0.000 0.278 172 E C -1.023 175.644 176.600 0.111 0.000 0.902 172 E CA -0.646 55.828 56.400 0.123 0.000 0.758 172 E CB 1.272 31.114 29.700 0.236 0.000 1.213 172 E HN 0.530 nan 8.360 nan 0.000 0.426 173 K N 1.579 122.029 120.400 0.082 0.000 3.016 173 K HA -0.295 4.009 4.320 -0.026 0.000 0.262 173 K C 0.622 177.268 176.600 0.076 0.000 1.043 173 K CA 0.801 57.134 56.287 0.076 0.000 0.761 173 K CB -1.408 31.145 32.500 0.090 0.000 1.230 173 K HN 0.992 nan 8.250 nan 0.000 0.485 174 G N -0.428 108.406 108.800 0.057 0.000 2.159 174 G HA2 -0.304 3.641 3.960 -0.026 0.000 0.256 174 G HA3 -0.304 3.641 3.960 -0.026 0.000 0.256 174 G C 0.131 175.067 174.900 0.059 0.000 0.977 174 G CA 0.374 45.502 45.100 0.046 0.000 0.652 174 G HN 0.376 nan 8.290 nan 0.000 0.531 175 I N 1.105 121.727 120.570 0.088 0.000 2.330 175 I HA 0.360 4.515 4.170 -0.026 0.000 0.289 175 I C 0.420 176.583 176.117 0.076 0.000 1.001 175 I CA -0.638 60.732 61.300 0.118 0.000 1.193 175 I CB 1.402 39.513 38.000 0.184 0.000 1.345 175 I HN -0.104 nan 8.210 nan 0.000 0.461 176 K N 6.579 126.987 120.400 0.012 0.000 2.130 176 K HA 0.586 4.891 4.320 -0.026 0.000 0.268 176 K C -1.279 175.287 176.600 -0.056 0.000 0.983 176 K CA -0.578 55.646 56.287 -0.105 0.000 0.893 176 K CB 1.723 34.163 32.500 -0.099 0.000 1.066 176 K HN 0.517 nan 8.250 nan 0.000 0.450 177 Y N -0.947 119.217 120.300 -0.227 0.000 2.638 177 Y HA 0.515 5.050 4.550 -0.026 0.000 0.335 177 Y C -1.046 174.607 175.900 -0.410 0.000 1.155 177 Y CA -1.422 56.477 58.100 -0.334 0.000 1.046 177 Y CB 1.315 39.511 38.460 -0.441 0.000 1.303 177 Y HN 0.470 nan 8.280 nan 0.000 0.460 178 K N 1.108 121.332 120.400 -0.293 0.000 2.508 178 K HA 0.643 4.947 4.320 -0.026 0.000 0.260 178 K C -2.272 174.096 176.600 -0.386 0.000 0.949 178 K CA -0.709 55.362 56.287 -0.360 0.000 0.834 178 K CB 2.185 34.577 32.500 -0.179 0.000 1.365 178 K HN 0.678 nan 8.250 nan 0.000 0.437 179 F N 1.262 121.201 119.950 -0.019 0.000 2.421 179 F HA 0.395 4.906 4.527 -0.027 0.000 0.337 179 F C -0.028 175.775 175.800 0.005 0.000 1.105 179 F CA -0.509 57.482 58.000 -0.015 0.000 1.049 179 F CB 1.861 40.823 39.000 -0.064 0.000 1.139 179 F HN 0.434 nan 8.300 nan 0.000 0.479 180 E N 1.919 122.240 120.200 0.202 0.000 2.314 180 E HA 0.604 4.939 4.350 -0.026 0.000 0.272 180 E C -1.563 175.018 176.600 -0.032 0.000 0.884 180 E CA -1.039 55.385 56.400 0.040 0.000 0.753 180 E CB 3.189 32.897 29.700 0.014 0.000 1.213 180 E HN 0.242 nan 8.360 nan 0.000 0.432 181 V N 2.718 122.490 119.914 -0.237 0.000 2.444 181 V HA 0.364 4.469 4.120 -0.026 0.000 0.294 181 V C -1.276 174.603 176.094 -0.358 0.000 1.022 181 V CA -0.777 61.253 62.300 -0.450 0.000 0.850 181 V CB 0.450 31.811 31.823 -0.769 0.000 0.992 181 V HN 0.567 nan 8.190 nan 0.000 0.426 182 Y N 2.290 122.465 120.300 -0.209 0.000 2.446 182 Y HA 0.676 5.209 4.550 -0.028 0.000 0.338 182 Y C 0.209 176.138 175.900 0.048 0.000 1.055 182 Y CA -0.881 57.210 58.100 -0.016 0.000 1.101 182 Y CB 1.942 40.427 38.460 0.042 0.000 1.221 182 Y HN 0.671 nan 8.280 nan 0.000 0.460 183 E N 2.592 122.978 120.200 0.309 0.000 2.293 183 E HA 0.480 4.815 4.350 -0.026 0.000 0.270 183 E C -1.560 175.174 176.600 0.224 0.000 0.879 183 E CA -0.921 55.638 56.400 0.266 0.000 0.756 183 E CB 1.759 31.576 29.700 0.194 0.000 1.208 183 E HN 0.612 nan 8.360 nan 0.000 0.428 184 K N 2.970 123.454 120.400 0.139 0.000 2.480 184 K HA 0.480 4.785 4.320 -0.026 0.000 0.258 184 K C -1.647 174.983 176.600 0.049 0.000 0.990 184 K CA -0.812 55.382 56.287 -0.154 0.000 0.857 184 K CB 1.818 33.898 32.500 -0.702 0.000 1.384 184 K HN 0.606 nan 8.250 nan 0.000 0.446 185 N N 1.722 120.378 118.700 -0.073 0.000 2.905 185 N HA 0.113 4.837 4.740 -0.026 0.000 0.255 185 N C -2.366 173.089 175.510 -0.092 0.000 1.199 185 N CA -0.360 52.648 53.050 -0.071 0.000 0.911 185 N CB 0.860 39.235 38.487 -0.186 0.000 1.550 185 N HN 0.785 nan 8.380 nan 0.000 0.599 186 D N 0.000 120.354 120.400 -0.076 0.000 6.856 186 D HA 0.000 4.625 4.640 -0.026 0.000 0.175 186 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 186 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683