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 1p17_1_C DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE RGSFMFTADL CRALCDFNVP VRMEFICVSS YGEXXXSSGQ VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVYA EREAA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.198 177.300 -0.169 0.000 1.155 2 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 2 P CB 0.000 31.634 31.700 -0.111 0.000 0.726 3 R N 0.790 121.142 120.500 -0.246 0.000 2.594 3 R HA 0.396 4.734 4.340 -0.003 0.000 0.272 3 R C -0.070 175.853 176.300 -0.629 0.000 1.074 3 R CA -0.287 55.565 56.100 -0.415 0.000 1.105 3 R CB 0.461 30.461 30.300 -0.501 0.000 1.008 3 R HN 0.307 nan 8.270 nan 0.000 0.472 4 E N 2.693 122.563 120.200 -0.550 0.000 2.175 4 E HA 0.168 4.516 4.350 -0.003 0.000 0.278 4 E C -1.035 175.251 176.600 -0.524 0.000 0.969 4 E CA -0.300 55.829 56.400 -0.452 0.000 0.796 4 E CB 1.564 31.135 29.700 -0.215 0.000 1.104 4 E HN 0.521 nan 8.360 nan 0.000 0.395 5 Y N 1.325 121.462 120.300 -0.272 0.000 2.488 5 Y HA 0.076 4.625 4.550 -0.003 0.000 0.330 5 Y C 1.506 177.085 175.900 -0.535 0.000 1.013 5 Y CA -0.585 57.187 58.100 -0.547 0.000 1.304 5 Y CB 1.362 39.351 38.460 -0.784 0.000 1.098 5 Y HN 0.612 nan 8.280 nan 0.000 0.498 6 E N 3.250 123.330 120.200 -0.200 0.000 2.070 6 E HA -0.265 4.083 4.350 -0.003 0.000 0.197 6 E C 1.278 177.834 176.600 -0.072 0.000 1.004 6 E CA 2.367 58.721 56.400 -0.076 0.000 0.805 6 E CB -0.122 29.612 29.700 0.056 0.000 0.744 6 E HN 0.767 nan 8.360 nan 0.000 0.451 7 F N 0.329 120.297 119.950 0.029 0.000 2.699 7 F HA 0.379 4.904 4.527 -0.003 0.000 0.298 7 F C 0.580 176.342 175.800 -0.063 0.000 1.154 7 F CA 0.021 58.010 58.000 -0.019 0.000 1.457 7 F CB -0.368 38.585 39.000 -0.078 0.000 1.106 7 F HN 0.017 nan 8.300 nan 0.000 0.585 8 A N 1.182 123.748 122.820 -0.423 0.000 2.312 8 A HA 0.390 4.709 4.320 -0.003 0.000 0.326 8 A C 1.217 178.747 177.584 -0.090 0.000 1.172 8 A CA -0.159 51.749 52.037 -0.216 0.000 0.821 8 A CB 0.693 19.524 19.000 -0.282 0.000 1.166 8 A HN 0.510 nan 8.150 nan 0.000 0.493 9 E N 1.580 121.757 120.200 -0.038 0.000 2.216 9 E HA 0.072 4.420 4.350 -0.003 0.000 0.192 9 E C 0.395 176.972 176.600 -0.039 0.000 0.973 9 E CA 0.927 57.311 56.400 -0.027 0.000 0.851 9 E CB 0.041 29.736 29.700 -0.007 0.000 0.804 9 E HN 0.636 nan 8.360 nan 0.000 0.477 10 K N -0.194 120.181 120.400 -0.041 0.000 2.639 10 K HA 0.259 4.577 4.320 -0.003 0.000 0.279 10 K C -1.844 174.727 176.600 -0.048 0.000 0.976 10 K CA -0.787 55.469 56.287 -0.052 0.000 0.861 10 K CB 0.886 33.350 32.500 -0.061 0.000 1.436 10 K HN -0.051 nan 8.250 nan 0.000 0.400 11 I N 3.256 123.791 120.570 -0.058 0.000 2.359 11 I HA 0.233 4.401 4.170 -0.003 0.000 0.294 11 I C 0.906 176.932 176.117 -0.153 0.000 0.987 11 I CA -0.397 60.873 61.300 -0.051 0.000 1.225 11 I CB 1.364 39.354 38.000 -0.016 0.000 1.366 11 I HN 0.702 nan 8.210 nan 0.000 0.466 12 L N 5.125 126.223 121.223 -0.207 0.000 2.202 12 L HA 0.284 4.622 4.340 -0.003 0.000 0.205 12 L C -0.501 175.772 176.870 -0.995 0.000 1.083 12 L CA 0.910 55.411 54.840 -0.565 0.000 0.790 12 L CB 0.155 41.935 42.059 -0.465 0.000 0.942 12 L HN 0.401 nan 8.230 nan 0.000 0.452 13 F N -1.828 118.094 119.950 -0.047 0.000 2.628 13 F HA 0.304 4.829 4.527 -0.003 0.000 0.309 13 F C 0.063 175.824 175.800 -0.065 0.000 1.108 13 F CA -1.152 56.807 58.000 -0.070 0.000 0.971 13 F CB 1.382 40.315 39.000 -0.112 0.000 1.279 13 F HN -0.302 nan 8.300 nan 0.000 0.441 14 T N -2.481 112.146 114.554 0.121 0.000 2.944 14 T HA 0.317 4.665 4.350 -0.003 0.000 0.284 14 T C 0.896 175.606 174.700 0.016 0.000 1.010 14 T CA -0.617 61.519 62.100 0.061 0.000 1.025 14 T CB 2.052 70.941 68.868 0.036 0.000 1.079 14 T HN 0.818 nan 8.240 nan 0.000 0.516 15 E N 0.569 120.779 120.200 0.015 0.000 2.068 15 E HA -0.308 4.040 4.350 -0.003 0.000 0.207 15 E C 1.733 178.324 176.600 -0.016 0.000 1.032 15 E CA 2.080 58.475 56.400 -0.009 0.000 0.839 15 E CB -0.144 29.586 29.700 0.051 0.000 0.758 15 E HN 0.768 nan 8.360 nan 0.000 0.457 16 E N 0.626 120.833 120.200 0.011 0.000 2.065 16 E HA -0.227 4.121 4.350 -0.003 0.000 0.201 16 E C 1.994 178.599 176.600 0.009 0.000 1.016 16 E CA 1.722 58.130 56.400 0.014 0.000 0.818 16 E CB -0.186 29.525 29.700 0.018 0.000 0.749 16 E HN 0.389 nan 8.360 nan 0.000 0.453 17 E N -0.189 120.023 120.200 0.020 0.000 2.085 17 E HA -0.173 4.176 4.350 -0.003 0.000 0.194 17 E C 2.149 178.740 176.600 -0.015 0.000 0.994 17 E CA 1.050 57.474 56.400 0.041 0.000 0.801 17 E CB -0.170 29.604 29.700 0.124 0.000 0.743 17 E HN 0.301 nan 8.360 nan 0.000 0.453 18 I N 0.462 120.981 120.570 -0.085 0.000 2.286 18 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 18 I C 2.718 178.772 176.117 -0.105 0.000 1.104 18 I CA 0.720 61.895 61.300 -0.209 0.000 1.397 18 I CB -0.280 37.451 38.000 -0.449 0.000 1.072 18 I HN 0.024 nan 8.210 nan 0.000 0.417 19 R N 0.734 121.204 120.500 -0.050 0.000 2.117 19 R HA -0.194 4.144 4.340 -0.003 0.000 0.243 19 R C 2.179 178.495 176.300 0.026 0.000 1.143 19 R CA 2.247 58.356 56.100 0.015 0.000 0.968 19 R CB -0.305 30.011 30.300 0.027 0.000 0.863 19 R HN 0.320 nan 8.270 nan 0.000 0.444 20 T N 0.605 115.166 114.554 0.012 0.000 2.668 20 T HA -0.043 4.305 4.350 -0.003 0.000 0.262 20 T C 1.824 176.535 174.700 0.017 0.000 1.045 20 T CA 0.748 62.862 62.100 0.023 0.000 1.152 20 T CB -0.172 68.709 68.868 0.021 0.000 0.864 20 T HN 0.201 nan 8.240 nan 0.000 0.419 21 R N 0.757 121.248 120.500 -0.015 0.000 2.127 21 R HA 0.034 4.372 4.340 -0.003 0.000 0.238 21 R C 2.353 178.654 176.300 0.002 0.000 1.134 21 R CA 0.925 57.009 56.100 -0.027 0.000 0.975 21 R CB -0.873 29.368 30.300 -0.099 0.000 0.865 21 R HN 0.487 nan 8.270 nan 0.000 0.447 22 I N 1.033 121.622 120.570 0.032 0.000 2.252 22 I HA -0.253 3.916 4.170 -0.003 0.000 0.245 22 I C 2.933 179.083 176.117 0.055 0.000 1.102 22 I CA 1.770 63.124 61.300 0.090 0.000 1.385 22 I CB -0.465 37.627 38.000 0.153 0.000 1.064 22 I HN 0.159 nan 8.210 nan 0.000 0.414 23 K N 0.937 121.382 120.400 0.073 0.000 2.032 23 K HA -0.236 4.082 4.320 -0.003 0.000 0.209 23 K C 1.872 178.480 176.600 0.013 0.000 1.048 23 K CA 2.039 58.402 56.287 0.128 0.000 0.927 23 K CB -1.120 31.480 32.500 0.168 0.000 0.712 23 K HN 0.431 nan 8.250 nan 0.000 0.441 24 E N -0.015 120.186 120.200 0.001 0.000 2.110 24 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 24 E C 2.060 178.601 176.600 -0.097 0.000 0.988 24 E CA 1.255 57.628 56.400 -0.045 0.000 0.804 24 E CB -0.057 29.640 29.700 -0.006 0.000 0.745 24 E HN 0.331 nan 8.360 nan 0.000 0.458 25 V N 0.719 120.595 119.914 -0.064 0.000 2.488 25 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 25 V C 2.202 178.165 176.094 -0.219 0.000 1.046 25 V CA 1.469 63.727 62.300 -0.070 0.000 1.053 25 V CB -0.601 31.233 31.823 0.018 0.000 0.679 25 V HN 0.316 nan 8.190 nan 0.000 0.458 26 A N 0.688 123.370 122.820 -0.231 0.000 1.883 26 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 26 A C 2.234 179.433 177.584 -0.642 0.000 1.186 26 A CA 2.461 54.304 52.037 -0.324 0.000 0.624 26 A CB -0.527 18.394 19.000 -0.132 0.000 0.822 26 A HN 0.479 nan 8.150 nan 0.000 0.444 27 K N -0.044 119.779 120.400 -0.961 0.000 2.009 27 K HA -0.207 4.111 4.320 -0.003 0.000 0.210 27 K C 2.149 178.456 176.600 -0.488 0.000 1.049 27 K CA 2.060 57.651 56.287 -1.160 0.000 0.929 27 K CB -0.335 31.716 32.500 -0.748 0.000 0.714 27 K HN 0.285 nan 8.250 nan 0.000 0.440 28 R N 0.739 121.071 120.500 -0.279 0.000 2.083 28 R HA -0.025 4.314 4.340 -0.003 0.000 0.237 28 R C 2.176 178.434 176.300 -0.069 0.000 1.137 28 R CA 2.002 58.047 56.100 -0.093 0.000 0.951 28 R CB -0.800 29.528 30.300 0.047 0.000 0.851 28 R HN 0.415 nan 8.270 nan 0.000 0.434 29 I N 0.318 120.750 120.570 -0.230 0.000 2.118 29 I HA -0.333 3.835 4.170 -0.003 0.000 0.241 29 I C 2.371 178.501 176.117 0.021 0.000 1.070 29 I CA 1.633 62.814 61.300 -0.198 0.000 1.327 29 I CB -0.597 37.137 38.000 -0.442 0.000 1.034 29 I HN 0.353 nan 8.210 nan 0.000 0.405 30 A N 0.338 123.090 122.820 -0.114 0.000 1.917 30 A HA -0.302 4.017 4.320 -0.003 0.000 0.219 30 A C 2.000 179.595 177.584 0.019 0.000 1.182 30 A CA 2.388 54.403 52.037 -0.037 0.000 0.633 30 A CB -0.722 18.232 19.000 -0.076 0.000 0.819 30 A HN 0.395 nan 8.150 nan 0.000 0.448 31 D N 0.013 120.401 120.400 -0.019 0.000 2.117 31 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 31 D C 1.490 177.799 176.300 0.015 0.000 0.987 31 D CA 1.359 55.361 54.000 0.002 0.000 0.829 31 D CB -0.319 40.474 40.800 -0.012 0.000 0.961 31 D HN 0.477 nan 8.370 nan 0.000 0.460 32 D N -0.392 120.031 120.400 0.038 0.000 2.097 32 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 32 D C 1.678 177.892 176.300 -0.144 0.000 0.984 32 D CA 0.819 54.797 54.000 -0.037 0.000 0.826 32 D CB -0.365 40.436 40.800 0.001 0.000 0.973 32 D HN 0.363 nan 8.370 nan 0.000 0.460 33 Y N 1.087 121.357 120.300 -0.050 0.000 2.529 33 Y HA 0.063 4.611 4.550 -0.003 0.000 0.290 33 Y C 2.155 177.998 175.900 -0.096 0.000 1.177 33 Y CA 0.038 58.076 58.100 -0.104 0.000 1.305 33 Y CB -0.018 38.365 38.460 -0.129 0.000 1.047 33 Y HN -0.164 nan 8.280 nan 0.000 0.522 34 K N 0.288 120.718 120.400 0.050 0.000 2.152 34 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 34 K C 1.926 178.526 176.600 0.001 0.000 1.048 34 K CA 1.265 57.568 56.287 0.026 0.000 0.933 34 K CB -0.431 32.082 32.500 0.022 0.000 0.721 34 K HN 0.454 nan 8.250 nan 0.000 0.447 35 G N 0.291 109.077 108.800 -0.023 0.000 3.088 35 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.212 35 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.212 35 G C 1.149 176.029 174.900 -0.034 0.000 1.173 35 G CA -0.144 44.940 45.100 -0.026 0.000 0.779 35 G HN 0.112 nan 8.290 nan 0.000 0.540 36 K N 0.072 120.440 120.400 -0.054 0.000 2.214 36 K HA 0.193 4.511 4.320 -0.003 0.000 0.201 36 K C 1.400 177.993 176.600 -0.012 0.000 1.049 36 K CA 0.843 57.087 56.287 -0.072 0.000 0.978 36 K CB 0.275 32.610 32.500 -0.275 0.000 0.842 36 K HN 0.359 nan 8.250 nan 0.000 0.474 37 G N 1.916 110.711 108.800 -0.008 0.000 2.327 37 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.159 37 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.159 37 G C -0.520 174.393 174.900 0.022 0.000 1.056 37 G CA -0.620 44.489 45.100 0.014 0.000 0.751 37 G HN -0.024 nan 8.290 nan 0.000 0.488 38 L N 0.598 121.827 121.223 0.011 0.000 2.559 38 L HA 0.371 4.709 4.340 -0.003 0.000 0.274 38 L C 1.073 177.951 176.870 0.014 0.000 1.205 38 L CA 0.978 55.826 54.840 0.013 0.000 0.907 38 L CB -0.058 41.992 42.059 -0.016 0.000 1.153 38 L HN 0.381 nan 8.230 nan 0.000 0.490 39 R N 4.834 125.347 120.500 0.022 0.000 2.574 39 R HA 0.403 4.742 4.340 -0.003 0.000 0.288 39 R C -2.420 173.900 176.300 0.034 0.000 1.004 39 R CA -1.751 54.368 56.100 0.031 0.000 0.895 39 R CB 2.607 32.935 30.300 0.047 0.000 1.191 39 R HN 0.371 nan 8.270 nan 0.000 0.444 40 P HA -0.116 nan 4.420 nan 0.000 0.269 40 P C -0.327 177.026 177.300 0.089 0.000 1.211 40 P CA 0.509 63.564 63.100 -0.075 0.000 0.781 40 P CB 0.566 32.143 31.700 -0.204 0.000 0.877 41 Y N -1.494 118.806 120.300 0.000 0.000 2.736 41 Y HA -0.383 4.165 4.550 -0.003 0.000 0.479 41 Y C 2.214 178.131 175.900 0.027 0.000 1.110 41 Y CA 1.646 59.749 58.100 0.006 0.000 2.900 41 Y CB -2.384 36.078 38.460 0.004 0.000 1.048 41 Y HN 0.090 nan 8.280 nan 0.000 0.588 42 V N 0.147 120.190 119.914 0.215 0.000 2.379 42 V HA -0.147 3.971 4.120 -0.003 0.000 0.245 42 V C 0.788 176.889 176.094 0.012 0.000 1.044 42 V CA 2.403 64.765 62.300 0.103 0.000 1.036 42 V CB -0.331 31.530 31.823 0.064 0.000 0.664 42 V HN 0.557 nan 8.190 nan 0.000 0.453 43 N N -0.279 118.426 118.700 0.007 0.000 2.700 43 N HA 0.201 4.939 4.740 -0.003 0.000 0.242 43 N C -2.832 172.693 175.510 0.025 0.000 1.541 43 N CA -1.170 51.840 53.050 -0.067 0.000 0.764 43 N CB 1.213 39.663 38.487 -0.061 0.000 1.319 43 N HN 0.186 nan 8.380 nan 0.000 0.518 44 P HA 0.221 nan 4.420 nan 0.000 0.281 44 P C -0.624 176.699 177.300 0.040 0.000 1.281 44 P CA -0.762 62.353 63.100 0.025 0.000 0.811 44 P CB 1.359 33.051 31.700 -0.013 0.000 1.154 45 L N 1.504 122.695 121.223 -0.053 0.000 2.312 45 L HA 0.157 4.495 4.340 -0.003 0.000 0.287 45 L C -0.530 176.277 176.870 -0.105 0.000 1.091 45 L CA -0.365 54.402 54.840 -0.122 0.000 0.846 45 L CB -0.535 41.340 42.059 -0.308 0.000 1.219 45 L HN -0.011 nan 8.230 nan 0.000 0.439 46 V N 6.993 126.882 119.914 -0.043 0.000 2.446 46 V HA 0.090 4.208 4.120 -0.003 0.000 0.276 46 V C 0.522 176.534 176.094 -0.137 0.000 1.030 46 V CA -0.112 62.140 62.300 -0.081 0.000 1.033 46 V CB 0.342 32.128 31.823 -0.061 0.000 0.993 46 V HN 0.526 nan 8.190 nan 0.000 0.477 47 L N 6.719 127.833 121.223 -0.181 0.000 2.265 47 L HA 0.514 4.853 4.340 -0.003 0.000 0.289 47 L C -0.114 176.593 176.870 -0.272 0.000 1.033 47 L CA -0.314 54.395 54.840 -0.217 0.000 0.814 47 L CB 1.333 43.244 42.059 -0.245 0.000 1.203 47 L HN 0.510 nan 8.230 nan 0.000 0.423 48 I N 2.811 123.228 120.570 -0.255 0.000 2.282 48 I HA 0.050 4.218 4.170 -0.003 0.000 0.290 48 I C 0.741 176.714 176.117 -0.241 0.000 1.090 48 I CA 0.114 61.237 61.300 -0.295 0.000 1.231 48 I CB 1.127 38.879 38.000 -0.413 0.000 1.434 48 I HN 0.558 nan 8.210 nan 0.000 0.487 49 S N 5.896 121.390 115.700 -0.344 0.000 2.481 49 S HA 0.228 4.697 4.470 -0.003 0.000 0.276 49 S C -0.075 174.463 174.600 -0.105 0.000 1.247 49 S CA -0.568 57.469 58.200 -0.271 0.000 1.053 49 S CB 0.459 63.347 63.200 -0.520 0.000 0.925 49 S HN 0.339 nan 8.310 nan 0.000 0.491 50 V N 8.188 128.103 119.914 0.003 0.000 2.339 50 V HA 0.226 4.344 4.120 -0.003 0.000 0.261 50 V C 0.535 176.693 176.094 0.107 0.000 1.058 50 V CA -0.473 61.869 62.300 0.070 0.000 0.897 50 V CB -0.128 31.751 31.823 0.094 0.000 1.052 50 V HN 0.796 nan 8.190 nan 0.000 0.480 51 L N 5.407 126.710 121.223 0.132 0.000 2.499 51 L HA 0.217 4.556 4.340 -0.003 0.000 0.281 51 L C 1.432 178.377 176.870 0.124 0.000 1.234 51 L CA 0.333 55.268 54.840 0.158 0.000 0.839 51 L CB 0.237 42.388 42.059 0.153 0.000 1.104 51 L HN 0.648 nan 8.230 nan 0.000 0.500 52 R N 1.179 121.757 120.500 0.129 0.000 2.446 52 R HA 0.135 4.473 4.340 -0.003 0.000 0.254 52 R C 1.702 178.165 176.300 0.271 0.000 0.918 52 R CA 0.460 56.667 56.100 0.180 0.000 1.069 52 R CB 0.136 30.497 30.300 0.102 0.000 1.194 52 R HN 0.864 nan 8.270 nan 0.000 0.534 53 G N 1.521 110.431 108.800 0.184 0.000 2.498 53 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.219 53 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.219 53 G C 1.239 176.204 174.900 0.109 0.000 1.119 53 G CA 1.026 46.218 45.100 0.153 0.000 0.766 53 G HN 0.389 nan 8.290 nan 0.000 0.552 54 S N 0.138 115.924 115.700 0.143 0.000 2.575 54 S HA 0.224 4.692 4.470 -0.003 0.000 0.237 54 S C 1.598 176.248 174.600 0.084 0.000 0.975 54 S CA -0.058 58.212 58.200 0.117 0.000 0.960 54 S CB -0.504 62.793 63.200 0.161 0.000 0.822 54 S HN 0.448 nan 8.310 nan 0.000 0.472 55 F N 0.819 120.793 119.950 0.041 0.000 2.186 55 F HA 0.219 4.745 4.527 -0.003 0.000 0.299 55 F C 1.952 177.748 175.800 -0.008 0.000 1.090 55 F CA 1.026 59.056 58.000 0.050 0.000 1.307 55 F CB -0.314 38.712 39.000 0.044 0.000 1.019 55 F HN 0.349 nan 8.300 nan 0.000 0.489 56 M N -0.981 117.943 119.600 -1.127 0.000 2.357 56 M HA 0.033 4.511 4.480 -0.003 0.000 0.266 56 M C 2.069 178.019 176.300 -0.583 0.000 1.095 56 M CA 1.020 55.737 55.300 -0.972 0.000 1.156 56 M CB -0.337 31.429 32.600 -1.389 0.000 1.365 56 M HN 0.267 nan 8.290 nan 0.000 0.447 57 F N 1.218 120.755 119.950 -0.688 0.000 2.051 57 F HA -0.175 4.350 4.527 -0.003 0.000 0.296 57 F C 2.079 177.795 175.800 -0.139 0.000 1.122 57 F CA 2.228 60.029 58.000 -0.331 0.000 1.201 57 F CB -1.186 37.729 39.000 -0.141 0.000 0.978 57 F HN 0.090 nan 8.300 nan 0.000 0.472 58 T N 1.190 115.547 114.554 -0.327 0.000 2.649 58 T HA -0.318 4.031 4.350 -0.003 0.000 0.268 58 T C 2.164 176.726 174.700 -0.231 0.000 1.036 58 T CA 2.150 64.038 62.100 -0.353 0.000 1.157 58 T CB -1.077 67.689 68.868 -0.170 0.000 0.861 58 T HN 0.439 nan 8.240 nan 0.000 0.445 59 A N 1.842 124.597 122.820 -0.109 0.000 1.873 59 A HA -0.224 4.095 4.320 -0.003 0.000 0.218 59 A C 2.136 179.687 177.584 -0.056 0.000 1.193 59 A CA 2.258 54.273 52.037 -0.036 0.000 0.629 59 A CB -0.769 18.232 19.000 0.002 0.000 0.826 59 A HN 0.457 nan 8.150 nan 0.000 0.447 60 D N -0.620 119.745 120.400 -0.059 0.000 2.091 60 D HA -0.089 4.550 4.640 -0.003 0.000 0.199 60 D C 1.895 178.154 176.300 -0.068 0.000 0.980 60 D CA 1.230 55.228 54.000 -0.004 0.000 0.831 60 D CB -0.709 40.161 40.800 0.118 0.000 0.987 60 D HN 0.309 nan 8.370 nan 0.000 0.460 61 L N 1.560 122.656 121.223 -0.210 0.000 2.021 61 L HA -0.232 4.106 4.340 -0.003 0.000 0.215 61 L C 2.539 179.296 176.870 -0.189 0.000 1.074 61 L CA 1.930 56.597 54.840 -0.288 0.000 0.760 61 L CB -0.799 40.844 42.059 -0.692 0.000 0.889 61 L HN 0.325 nan 8.230 nan 0.000 0.433 62 C N -1.416 117.777 119.300 -0.179 0.000 2.450 62 C HA -0.021 4.437 4.460 -0.003 0.000 0.279 62 C C 2.640 177.589 174.990 -0.067 0.000 1.335 62 C CA 0.569 59.512 59.018 -0.125 0.000 1.749 62 C CB -1.352 26.320 27.740 -0.113 0.000 1.963 62 C HN 0.540 nan 8.230 nan 0.000 0.501 63 R N 1.448 121.919 120.500 -0.047 0.000 2.073 63 R HA -0.020 4.318 4.340 -0.003 0.000 0.234 63 R C 2.692 178.992 176.300 0.001 0.000 1.134 63 R CA 1.743 57.831 56.100 -0.020 0.000 0.952 63 R CB -0.596 29.700 30.300 -0.006 0.000 0.850 63 R HN 0.635 nan 8.270 nan 0.000 0.433 64 A N 0.926 123.757 122.820 0.018 0.000 1.940 64 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 64 A C 2.105 179.789 177.584 0.167 0.000 1.176 64 A CA 1.288 53.380 52.037 0.092 0.000 0.631 64 A CB -0.535 18.525 19.000 0.099 0.000 0.814 64 A HN 0.234 nan 8.150 nan 0.000 0.446 65 L N -1.166 120.097 121.223 0.067 0.000 2.291 65 L HA -0.206 4.133 4.340 -0.003 0.000 0.214 65 L C 2.991 179.904 176.870 0.071 0.000 1.120 65 L CA 0.876 55.758 54.840 0.069 0.000 0.799 65 L CB -0.645 41.375 42.059 -0.065 0.000 0.925 65 L HN 0.706 nan 8.230 nan 0.000 0.446 66 C N -0.310 119.002 119.300 0.019 0.000 2.457 66 C HA -0.157 4.301 4.460 -0.003 0.000 0.278 66 C C 2.317 177.289 174.990 -0.031 0.000 1.309 66 C CA 0.962 59.971 59.018 -0.014 0.000 1.735 66 C CB -0.560 27.161 27.740 -0.032 0.000 1.992 66 C HN 0.440 nan 8.230 nan 0.000 0.493 67 D N 0.807 121.172 120.400 -0.058 0.000 2.116 67 D HA -0.120 4.518 4.640 -0.003 0.000 0.193 67 D C 1.252 177.351 176.300 -0.335 0.000 0.998 67 D CA 1.463 55.327 54.000 -0.227 0.000 0.836 67 D CB -0.601 39.989 40.800 -0.350 0.000 0.951 67 D HN 0.628 nan 8.370 nan 0.000 0.449 68 F N 0.820 120.747 119.950 -0.038 0.000 2.725 68 F HA 0.115 4.641 4.527 -0.003 0.000 0.303 68 F C 0.411 176.190 175.800 -0.036 0.000 1.167 68 F CA -0.278 57.702 58.000 -0.033 0.000 1.403 68 F CB -0.653 38.325 39.000 -0.036 0.000 1.077 68 F HN -0.210 nan 8.300 nan 0.000 0.537 69 N N 0.923 119.648 118.700 0.042 0.000 2.669 69 N HA -0.172 4.567 4.740 -0.003 0.000 0.266 69 N C -1.067 174.456 175.510 0.022 0.000 1.024 69 N CA 0.385 53.444 53.050 0.014 0.000 0.766 69 N CB -1.092 37.394 38.487 -0.002 0.000 0.898 69 N HN 0.046 nan 8.380 nan 0.000 0.548 70 V N 1.898 121.818 119.914 0.011 0.000 2.357 70 V HA 0.367 4.486 4.120 -0.003 0.000 0.284 70 V C -1.586 174.472 176.094 -0.060 0.000 1.018 70 V CA -1.397 60.887 62.300 -0.026 0.000 0.841 70 V CB 1.929 33.721 31.823 -0.053 0.000 0.991 70 V HN 0.150 nan 8.190 nan 0.000 0.437 71 P HA 0.249 nan 4.420 nan 0.000 0.271 71 P C -0.689 176.551 177.300 -0.100 0.000 1.226 71 P CA 0.190 63.242 63.100 -0.081 0.000 0.765 71 P CB 1.464 33.124 31.700 -0.066 0.000 0.835 72 V N 1.352 121.200 119.914 -0.111 0.000 2.962 72 V HA 0.682 4.801 4.120 -0.003 0.000 0.313 72 V C -0.466 175.560 176.094 -0.113 0.000 1.099 72 V CA -1.257 60.971 62.300 -0.119 0.000 0.971 72 V CB 2.598 34.341 31.823 -0.134 0.000 1.028 72 V HN 0.540 nan 8.190 nan 0.000 0.430 73 R N 4.157 124.591 120.500 -0.109 0.000 2.360 73 R HA 0.604 4.942 4.340 -0.003 0.000 0.318 73 R C -0.955 175.276 176.300 -0.115 0.000 0.950 73 R CA -0.821 55.217 56.100 -0.104 0.000 0.837 73 R CB 1.544 31.786 30.300 -0.098 0.000 1.165 73 R HN 0.823 nan 8.270 nan 0.000 0.458 74 M N 3.471 123.025 119.600 -0.075 0.000 2.146 74 M HA 0.267 4.745 4.480 -0.003 0.000 0.352 74 M C -0.412 175.834 176.300 -0.090 0.000 1.343 74 M CA 0.192 55.421 55.300 -0.117 0.000 1.115 74 M CB 0.941 33.605 32.600 0.107 0.000 1.657 74 M HN 0.436 nan 8.290 nan 0.000 0.471 75 E N 3.205 123.224 120.200 -0.302 0.000 2.187 75 E HA 0.501 4.849 4.350 -0.003 0.000 0.268 75 E C -1.438 174.937 176.600 -0.375 0.000 0.896 75 E CA -0.350 55.961 56.400 -0.149 0.000 0.766 75 E CB 1.961 31.582 29.700 -0.132 0.000 1.142 75 E HN 0.369 nan 8.360 nan 0.000 0.408 76 F N 3.181 123.130 119.950 -0.001 0.000 2.382 76 F HA 0.393 4.918 4.527 -0.003 0.000 0.361 76 F C 0.483 176.302 175.800 0.032 0.000 1.109 76 F CA -0.971 57.037 58.000 0.013 0.000 1.031 76 F CB 0.579 39.587 39.000 0.014 0.000 1.234 76 F HN 0.274 nan 8.300 nan 0.000 0.445 77 I N 0.514 121.164 120.570 0.133 0.000 2.460 77 I HA 0.714 4.883 4.170 -0.003 0.000 0.298 77 I C -0.853 175.345 176.117 0.134 0.000 0.989 77 I CA -0.589 60.795 61.300 0.141 0.000 1.173 77 I CB 1.694 39.791 38.000 0.161 0.000 1.338 77 I HN 0.558 nan 8.210 nan 0.000 0.456 78 C N 7.356 126.725 119.300 0.116 0.000 2.345 78 C HA 0.854 5.312 4.460 -0.003 0.000 0.323 78 C C 0.159 175.189 174.990 0.067 0.000 1.276 78 C CA -0.209 58.862 59.018 0.088 0.000 1.543 78 C CB 0.513 28.293 27.740 0.066 0.000 2.211 78 C HN 0.796 nan 8.230 nan 0.000 0.493 79 V N 3.649 123.595 119.914 0.054 0.000 3.019 79 V HA 0.970 5.088 4.120 -0.003 0.000 0.317 79 V C -0.249 175.826 176.094 -0.031 0.000 1.094 79 V CA -0.303 62.009 62.300 0.020 0.000 1.000 79 V CB 1.643 33.497 31.823 0.051 0.000 1.060 79 V HN 0.967 nan 8.190 nan 0.000 0.443 80 S N 0.762 116.396 115.700 -0.109 0.000 2.556 80 S HA 0.688 5.157 4.470 -0.003 0.000 0.271 80 S C -0.333 174.112 174.600 -0.259 0.000 1.135 80 S CA 0.049 58.162 58.200 -0.146 0.000 0.858 80 S CB 1.890 65.005 63.200 -0.142 0.000 1.114 80 S HN 1.988 nan 8.310 nan 0.000 0.468 81 S N 2.641 118.228 115.700 -0.188 0.000 2.617 81 S HA 0.447 4.915 4.470 -0.003 0.000 0.269 81 S C 0.076 174.539 174.600 -0.229 0.000 1.292 81 S CA -0.313 57.773 58.200 -0.191 0.000 1.010 81 S CB 0.305 63.462 63.200 -0.070 0.000 0.944 81 S HN 0.738 nan 8.310 nan 0.000 0.536 82 Y N 1.064 121.336 120.300 -0.046 0.000 2.523 82 Y HA 0.308 4.857 4.550 -0.001 0.000 0.279 82 Y C 1.950 177.832 175.900 -0.029 0.000 1.139 82 Y CA 0.162 58.239 58.100 -0.039 0.000 1.296 82 Y CB -0.508 37.920 38.460 -0.054 0.000 1.045 82 Y HN 1.134 nan 8.280 nan 0.000 0.538 83 G N 0.336 109.195 108.800 0.098 0.000 2.291 83 G HA2 0.003 3.961 3.960 -0.003 0.000 0.271 83 G HA3 0.003 3.961 3.960 -0.003 0.000 0.271 83 G C -0.177 174.755 174.900 0.053 0.000 1.099 83 G CA 0.331 45.466 45.100 0.058 0.000 0.919 83 G HN 0.611 nan 8.290 nan 0.000 0.496 89 S N 0.241 115.917 115.700 -0.040 0.000 2.583 89 S HA 0.531 5.000 4.470 -0.003 0.000 0.239 89 S C 1.610 176.176 174.600 -0.058 0.000 0.966 89 S CA 0.501 58.679 58.200 -0.036 0.000 0.973 89 S CB 0.207 63.391 63.200 -0.026 0.000 0.794 89 S HN 1.837 nan 8.310 nan 0.000 0.463 90 G N 1.295 110.048 108.800 -0.077 0.000 2.328 90 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.256 90 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.256 90 G C 0.055 174.775 174.900 -0.300 0.000 1.014 90 G CA 0.293 45.331 45.100 -0.103 0.000 0.620 90 G HN 0.766 nan 8.290 nan 0.000 0.530 91 Q N 0.877 120.409 119.800 -0.446 0.000 2.955 91 Q HA 0.237 4.575 4.340 -0.003 0.000 0.361 91 Q C 0.629 176.300 176.000 -0.549 0.000 1.060 91 Q CA 0.796 56.084 55.803 -0.858 0.000 1.177 91 Q CB 0.148 28.695 28.738 -0.319 0.000 0.991 91 Q HN 1.248 nan 8.270 nan 0.000 0.414 92 V N 1.776 121.217 119.914 -0.788 0.000 3.046 92 V HA 0.638 4.757 4.120 -0.003 0.000 0.316 92 V C -0.449 175.406 176.094 -0.397 0.000 1.104 92 V CA -1.262 60.785 62.300 -0.422 0.000 1.006 92 V CB 1.886 33.578 31.823 -0.218 0.000 1.058 92 V HN 0.764 nan 8.190 nan 0.000 0.440 93 R N 2.476 122.534 120.500 -0.736 0.000 2.265 93 R HA 0.411 4.749 4.340 -0.003 0.000 0.314 93 R C -0.674 175.540 176.300 -0.143 0.000 1.053 93 R CA -0.662 55.122 56.100 -0.526 0.000 0.931 93 R CB 1.077 30.951 30.300 -0.710 0.000 1.024 93 R HN 0.782 nan 8.270 nan 0.000 0.457 94 M N 6.401 126.004 119.600 0.005 0.000 2.143 94 M HA 0.081 4.559 4.480 -0.003 0.000 0.348 94 M C 0.819 177.135 176.300 0.027 0.000 1.375 94 M CA 0.202 55.528 55.300 0.043 0.000 1.124 94 M CB 1.006 33.648 32.600 0.070 0.000 1.669 94 M HN 0.648 nan 8.290 nan 0.000 0.469 95 L N 3.394 124.632 121.223 0.024 0.000 2.537 95 L HA 0.229 4.567 4.340 -0.003 0.000 0.224 95 L C -0.059 176.833 176.870 0.038 0.000 1.065 95 L CA 0.217 55.070 54.840 0.021 0.000 0.860 95 L CB 0.397 42.459 42.059 0.006 0.000 1.086 95 L HN 0.456 nan 8.230 nan 0.000 0.482 96 L N -0.017 121.241 121.223 0.058 0.000 2.476 96 L HA 0.508 4.846 4.340 -0.003 0.000 0.269 96 L C -1.308 175.621 176.870 0.098 0.000 0.965 96 L CA -0.235 54.648 54.840 0.072 0.000 0.845 96 L CB 1.608 43.715 42.059 0.081 0.000 1.259 96 L HN -0.202 nan 8.230 nan 0.000 0.403 97 D N 1.296 121.751 120.400 0.093 0.000 2.384 97 D HA 0.478 5.117 4.640 -0.003 0.000 0.250 97 D C -0.407 175.966 176.300 0.120 0.000 1.029 97 D CA 0.049 54.120 54.000 0.118 0.000 0.990 97 D CB 1.959 42.811 40.800 0.086 0.000 1.175 97 D HN 0.656 nan 8.370 nan 0.000 0.532 98 T N -1.093 113.547 114.554 0.144 0.000 2.937 98 T HA 0.041 4.390 4.350 -0.003 0.000 0.316 98 T C 1.140 175.894 174.700 0.089 0.000 1.079 98 T CA -0.153 62.011 62.100 0.107 0.000 1.131 98 T CB 0.853 69.771 68.868 0.082 0.000 1.000 98 T HN 0.501 nan 8.240 nan 0.000 0.549 99 R N 0.819 121.388 120.500 0.114 0.000 2.161 99 R HA 0.047 4.385 4.340 -0.003 0.000 0.213 99 R C -0.091 176.176 176.300 -0.056 0.000 1.055 99 R CA 0.569 56.714 56.100 0.075 0.000 0.996 99 R CB 0.084 30.482 30.300 0.164 0.000 0.901 99 R HN 0.823 nan 8.270 nan 0.000 0.456 100 H N -1.241 117.819 119.070 -0.017 0.000 2.679 100 H HA 0.232 4.786 4.556 -0.003 0.000 0.367 100 H C -0.918 174.361 175.328 -0.081 0.000 1.162 100 H CA -0.584 55.434 56.048 -0.050 0.000 1.181 100 H CB 1.973 31.690 29.762 -0.076 0.000 1.693 100 H HN -0.054 nan 8.280 nan 0.000 0.538 101 S N 1.128 116.826 115.700 -0.003 0.000 2.560 101 S HA 0.039 4.508 4.470 -0.003 0.000 0.284 101 S C 1.289 175.808 174.600 -0.137 0.000 1.327 101 S CA -0.377 57.799 58.200 -0.040 0.000 1.055 101 S CB -0.048 63.136 63.200 -0.028 0.000 0.868 101 S HN 0.651 nan 8.310 nan 0.000 0.506 102 I N 1.282 121.801 120.570 -0.085 0.000 3.928 102 I HA 0.412 4.580 4.170 -0.003 0.000 0.335 102 I C 0.521 176.619 176.117 -0.031 0.000 1.325 102 I CA -0.413 60.814 61.300 -0.122 0.000 1.107 102 I CB -0.159 37.812 38.000 -0.048 0.000 1.014 102 I HN 0.589 nan 8.210 nan 0.000 0.400 103 E N 2.326 122.525 120.200 -0.002 0.000 2.324 103 E HA 0.310 4.658 4.350 -0.003 0.000 0.271 103 E C 1.170 177.860 176.600 0.150 0.000 1.028 103 E CA 0.610 57.035 56.400 0.041 0.000 0.890 103 E CB 0.453 30.162 29.700 0.015 0.000 1.004 103 E HN 0.546 nan 8.360 nan 0.000 0.431 104 G N 3.630 112.468 108.800 0.062 0.000 2.143 104 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.248 104 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.248 104 G C -0.421 174.437 174.900 -0.070 0.000 0.991 104 G CA 0.569 45.670 45.100 0.002 0.000 0.689 104 G HN 0.712 nan 8.290 nan 0.000 0.522 105 H N -0.792 118.187 119.070 -0.153 0.000 2.771 105 H HA 0.661 5.215 4.556 -0.003 0.000 0.367 105 H C -0.064 175.132 175.328 -0.218 0.000 1.172 105 H CA -0.779 55.178 56.048 -0.151 0.000 1.186 105 H CB 0.955 30.687 29.762 -0.051 0.000 1.790 105 H HN 0.290 nan 8.280 nan 0.000 0.556 106 H N 0.968 120.126 119.070 0.147 0.000 2.652 106 H HA 0.302 4.857 4.556 -0.003 0.000 0.298 106 H C -0.473 174.914 175.328 0.099 0.000 1.076 106 H CA -0.251 55.889 56.048 0.153 0.000 1.360 106 H CB 0.710 30.598 29.762 0.210 0.000 1.421 106 H HN 0.141 nan 8.280 nan 0.000 0.464 107 V N 4.739 124.761 119.914 0.180 0.000 2.667 107 V HA 0.228 4.346 4.120 -0.003 0.000 0.308 107 V C -0.274 175.881 176.094 0.102 0.000 1.048 107 V CA -0.839 61.503 62.300 0.070 0.000 0.928 107 V CB 2.381 34.199 31.823 -0.008 0.000 1.004 107 V HN 0.431 nan 8.190 nan 0.000 0.444 108 L N 5.170 126.402 121.223 0.015 0.000 2.457 108 L HA 0.595 4.933 4.340 -0.003 0.000 0.266 108 L C -0.692 176.180 176.870 0.004 0.000 0.979 108 L CA 0.126 54.998 54.840 0.053 0.000 0.857 108 L CB 1.198 43.235 42.059 -0.036 0.000 1.213 108 L HN 0.537 nan 8.230 nan 0.000 0.418 109 I N 5.271 125.886 120.570 0.076 0.000 2.441 109 I HA 0.261 4.430 4.170 -0.003 0.000 0.287 109 I C -0.294 175.878 176.117 0.092 0.000 1.049 109 I CA -0.508 60.819 61.300 0.046 0.000 1.381 109 I CB 1.298 39.374 38.000 0.128 0.000 1.409 109 I HN 0.277 nan 8.210 nan 0.000 0.523 110 V N 6.036 125.972 119.914 0.037 0.000 2.294 110 V HA 0.266 4.384 4.120 -0.003 0.000 0.272 110 V C 0.001 176.186 176.094 0.151 0.000 1.027 110 V CA -0.487 61.870 62.300 0.094 0.000 0.823 110 V CB 0.972 32.769 31.823 -0.044 0.000 1.030 110 V HN 0.656 nan 8.190 nan 0.000 0.457 111 E N 3.031 123.356 120.200 0.208 0.000 2.222 111 E HA 0.328 4.676 4.350 -0.003 0.000 0.267 111 E C 0.784 177.486 176.600 0.170 0.000 0.963 111 E CA -0.537 55.964 56.400 0.169 0.000 0.837 111 E CB 1.499 31.282 29.700 0.140 0.000 1.183 111 E HN 0.636 nan 8.360 nan 0.000 0.403 112 D N 3.158 123.624 120.400 0.109 0.000 2.240 112 D HA 0.025 4.663 4.640 -0.003 0.000 0.206 112 D C 0.735 177.022 176.300 -0.022 0.000 0.963 112 D CA 0.398 54.418 54.000 0.033 0.000 0.863 112 D CB 0.599 41.426 40.800 0.046 0.000 0.973 112 D HN 0.359 nan 8.370 nan 0.000 0.501 113 I N -0.924 119.659 120.570 0.023 0.000 2.947 113 I HA 0.283 4.451 4.170 -0.003 0.000 0.301 113 I C -2.124 174.024 176.117 0.052 0.000 1.453 113 I CA -1.049 60.263 61.300 0.020 0.000 0.984 113 I CB 2.669 40.681 38.000 0.020 0.000 1.333 113 I HN -0.220 nan 8.210 nan 0.000 0.475 114 V N 6.238 126.188 119.914 0.061 0.000 2.465 114 V HA 0.318 4.436 4.120 -0.003 0.000 0.263 114 V C -0.355 175.786 176.094 0.079 0.000 0.981 114 V CA -0.203 62.146 62.300 0.081 0.000 0.838 114 V CB 0.923 32.828 31.823 0.137 0.000 1.068 114 V HN 0.907 nan 8.190 nan 0.000 0.458 115 D N 2.823 123.263 120.400 0.067 0.000 2.196 115 D HA -0.082 4.557 4.640 -0.003 0.000 0.228 115 D C 1.986 178.324 176.300 0.062 0.000 1.028 115 D CA 2.203 56.243 54.000 0.066 0.000 0.924 115 D CB 0.359 41.202 40.800 0.072 0.000 1.025 115 D HN 0.615 nan 8.370 nan 0.000 0.438 116 T N -1.706 112.879 114.554 0.053 0.000 2.951 116 T HA 0.221 4.570 4.350 -0.003 0.000 0.268 116 T C 1.476 176.200 174.700 0.041 0.000 1.073 116 T CA 2.035 64.161 62.100 0.044 0.000 1.134 116 T CB -0.253 68.635 68.868 0.034 0.000 0.884 116 T HN 0.497 nan 8.240 nan 0.000 0.479 117 A N 0.283 123.119 122.820 0.026 0.000 2.979 117 A HA -0.165 4.154 4.320 -0.003 0.000 0.260 117 A C 1.443 178.978 177.584 -0.081 0.000 1.282 117 A CA 1.219 53.236 52.037 -0.034 0.000 0.971 117 A CB -2.652 16.381 19.000 0.054 0.000 1.124 117 A HN 0.584 nan 8.150 nan 0.000 0.826 118 L N -1.326 119.883 121.223 -0.023 0.000 2.005 118 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 118 L C 2.769 179.638 176.870 -0.002 0.000 1.072 118 L CA 2.228 57.060 54.840 -0.013 0.000 0.744 118 L CB -0.916 41.140 42.059 -0.005 0.000 0.895 118 L HN 0.564 nan 8.230 nan 0.000 0.433 119 T N 0.372 114.928 114.554 0.003 0.000 2.684 119 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 119 T C 1.834 176.579 174.700 0.076 0.000 1.036 119 T CA 1.418 63.549 62.100 0.052 0.000 1.148 119 T CB -0.347 68.546 68.868 0.043 0.000 0.863 119 T HN 0.078 nan 8.240 nan 0.000 0.436 120 L N 2.007 123.197 121.223 -0.056 0.000 2.083 120 L HA -0.002 4.337 4.340 -0.003 0.000 0.209 120 L C 2.075 178.767 176.870 -0.297 0.000 1.083 120 L CA 1.660 56.395 54.840 -0.176 0.000 0.752 120 L CB -1.022 40.836 42.059 -0.335 0.000 0.899 120 L HN 0.203 nan 8.230 nan 0.000 0.433 121 N N -1.737 116.749 118.700 -0.355 0.000 2.142 121 N HA -0.298 4.441 4.740 -0.003 0.000 0.186 121 N C 1.995 177.618 175.510 0.187 0.000 1.023 121 N CA 1.590 54.552 53.050 -0.147 0.000 0.852 121 N CB -0.419 38.039 38.487 -0.048 0.000 0.998 121 N HN 0.487 nan 8.380 nan 0.000 0.424 122 Y N 0.824 121.127 120.300 0.004 0.000 2.114 122 Y HA -0.077 4.472 4.550 -0.002 0.000 0.284 122 Y C 1.882 177.841 175.900 0.099 0.000 1.143 122 Y CA 1.582 59.701 58.100 0.032 0.000 1.135 122 Y CB -0.466 37.993 38.460 -0.002 0.000 0.980 122 Y HN 0.095 nan 8.280 nan 0.000 0.499 123 L N -1.213 120.057 121.223 0.078 0.000 2.017 123 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 123 L C 2.353 179.314 176.870 0.152 0.000 1.073 123 L CA 1.864 56.730 54.840 0.045 0.000 0.745 123 L CB -1.005 41.194 42.059 0.234 0.000 0.894 123 L HN 0.296 nan 8.230 nan 0.000 0.432 124 Y N 0.538 120.910 120.300 0.119 0.000 2.053 124 Y HA -0.382 4.166 4.550 -0.003 0.000 0.277 124 Y C 2.759 178.757 175.900 0.162 0.000 1.159 124 Y CA 2.173 60.383 58.100 0.182 0.000 1.125 124 Y CB -0.484 38.083 38.460 0.178 0.000 0.969 124 Y HN 0.161 nan 8.280 nan 0.000 0.492 125 H N -0.749 118.412 119.070 0.152 0.000 2.289 125 H HA -0.292 4.263 4.556 -0.002 0.000 0.294 125 H C 2.446 177.768 175.328 -0.009 0.000 1.095 125 H CA 2.367 58.459 56.048 0.074 0.000 1.256 125 H CB -0.558 29.232 29.762 0.047 0.000 1.359 125 H HN 0.467 nan 8.280 nan 0.000 0.487 126 M N -0.369 119.176 119.600 -0.090 0.000 2.115 126 M HA -0.307 4.171 4.480 -0.003 0.000 0.258 126 M C 1.600 177.748 176.300 -0.253 0.000 1.071 126 M CA 2.002 57.119 55.300 -0.305 0.000 1.100 126 M CB -0.358 31.842 32.600 -0.665 0.000 1.292 126 M HN 0.335 nan 8.290 nan 0.000 0.415 127 Y N -0.861 119.393 120.300 -0.077 0.000 2.274 127 Y HA -0.261 4.288 4.550 -0.002 0.000 0.290 127 Y C 2.143 177.994 175.900 -0.081 0.000 1.145 127 Y CA 1.516 59.570 58.100 -0.077 0.000 1.203 127 Y CB -0.530 37.883 38.460 -0.078 0.000 0.984 127 Y HN 0.341 nan 8.280 nan 0.000 0.533 128 F N 0.928 120.789 119.950 -0.148 0.000 2.154 128 F HA -0.275 4.250 4.527 -0.003 0.000 0.301 128 F C 2.209 177.948 175.800 -0.102 0.000 1.087 128 F CA 2.030 59.902 58.000 -0.213 0.000 1.274 128 F CB -0.702 38.104 39.000 -0.324 0.000 1.009 128 F HN -0.110 nan 8.300 nan 0.000 0.485 129 T N 0.418 114.960 114.554 -0.021 0.000 2.962 129 T HA -0.138 4.210 4.350 -0.003 0.000 0.270 129 T C 1.590 176.219 174.700 -0.118 0.000 1.088 129 T CA 0.942 62.995 62.100 -0.078 0.000 1.127 129 T CB -0.349 68.514 68.868 -0.009 0.000 0.883 129 T HN 0.261 nan 8.240 nan 0.000 0.493 130 R N 1.145 121.591 120.500 -0.090 0.000 2.391 130 R HA 0.229 4.567 4.340 -0.003 0.000 0.225 130 R C 0.148 176.398 176.300 -0.085 0.000 1.079 130 R CA -0.093 55.971 56.100 -0.059 0.000 1.147 130 R CB -0.172 30.133 30.300 0.008 0.000 1.103 130 R HN 0.314 nan 8.270 nan 0.000 0.499 131 R N -0.258 120.144 120.500 -0.163 0.000 3.405 131 R HA -0.137 4.201 4.340 -0.003 0.000 0.258 131 R C -2.229 173.994 176.300 -0.128 0.000 1.030 131 R CA 0.122 56.120 56.100 -0.170 0.000 0.691 131 R CB -1.679 28.556 30.300 -0.108 0.000 1.093 131 R HN 0.343 nan 8.270 nan 0.000 0.448 132 P HA -0.012 nan 4.420 nan 0.000 0.273 132 P C 0.520 177.755 177.300 -0.108 0.000 1.250 132 P CA 0.469 63.525 63.100 -0.073 0.000 0.793 132 P CB 0.729 32.406 31.700 -0.038 0.000 1.011 133 A N 0.986 123.715 122.820 -0.153 0.000 2.014 133 A HA 0.064 4.382 4.320 -0.003 0.000 0.218 133 A C 0.981 178.493 177.584 -0.120 0.000 1.163 133 A CA 1.661 53.552 52.037 -0.243 0.000 0.652 133 A CB -0.732 17.908 19.000 -0.599 0.000 0.808 133 A HN 0.781 nan 8.150 nan 0.000 0.449 134 S N -2.402 113.291 115.700 -0.012 0.000 2.565 134 S HA 0.539 5.007 4.470 -0.003 0.000 0.274 134 S C -1.518 173.201 174.600 0.199 0.000 1.144 134 S CA -0.617 57.684 58.200 0.169 0.000 0.849 134 S CB 0.889 64.316 63.200 0.379 0.000 1.103 134 S HN 0.997 nan 8.310 nan 0.000 0.455 135 L N 1.585 122.949 121.223 0.236 0.000 2.482 135 L HA 0.729 5.068 4.340 -0.003 0.000 0.269 135 L C -1.016 176.075 176.870 0.367 0.000 0.967 135 L CA -0.039 54.945 54.840 0.241 0.000 0.851 135 L CB 1.465 43.593 42.059 0.114 0.000 1.242 135 L HN 0.948 nan 8.230 nan 0.000 0.404 136 K N 1.851 122.480 120.400 0.382 0.000 2.378 136 K HA 0.911 5.229 4.320 -0.003 0.000 0.244 136 K C -1.048 175.797 176.600 0.408 0.000 1.039 136 K CA -0.852 55.681 56.287 0.410 0.000 0.863 136 K CB 2.362 35.115 32.500 0.422 0.000 1.326 136 K HN 0.622 nan 8.250 nan 0.000 0.460 137 T N -2.111 112.663 114.554 0.366 0.000 2.912 137 T HA 0.480 4.828 4.350 -0.003 0.000 0.299 137 T C -1.231 173.678 174.700 0.347 0.000 1.052 137 T CA -0.853 61.458 62.100 0.351 0.000 0.996 137 T CB 1.528 70.646 68.868 0.416 0.000 1.070 137 T HN 0.312 nan 8.240 nan 0.000 0.465 138 V N 2.681 122.794 119.914 0.331 0.000 2.531 138 V HA 0.787 4.906 4.120 -0.003 0.000 0.301 138 V C -1.265 175.018 176.094 0.316 0.000 1.034 138 V CA -0.544 61.969 62.300 0.354 0.000 0.865 138 V CB 1.441 33.456 31.823 0.319 0.000 0.995 138 V HN 0.970 nan 8.190 nan 0.000 0.424 139 V N 7.395 127.443 119.914 0.223 0.000 2.604 139 V HA 0.377 4.495 4.120 -0.003 0.000 0.305 139 V C 0.807 176.819 176.094 -0.137 0.000 1.043 139 V CA -0.342 62.018 62.300 0.099 0.000 0.888 139 V CB 1.465 33.342 31.823 0.090 0.000 0.995 139 V HN 0.957 nan 8.190 nan 0.000 0.429 140 L N 4.877 125.827 121.223 -0.455 0.000 1.994 140 L HA 0.112 4.450 4.340 -0.003 0.000 0.208 140 L C 0.458 177.104 176.870 -0.374 0.000 1.071 140 L CA 2.174 56.549 54.840 -0.776 0.000 0.745 140 L CB -0.022 41.504 42.059 -0.888 0.000 0.892 140 L HN 0.526 nan 8.230 nan 0.000 0.431 141 L N -0.737 120.361 121.223 -0.207 0.000 2.323 141 L HA 0.462 4.800 4.340 -0.003 0.000 0.265 141 L C -1.190 175.660 176.870 -0.034 0.000 1.012 141 L CA -0.854 53.922 54.840 -0.107 0.000 0.820 141 L CB 1.778 43.805 42.059 -0.054 0.000 1.334 141 L HN -0.016 nan 8.230 nan 0.000 0.427 142 D N 1.062 121.461 120.400 -0.002 0.000 2.934 142 D HA 0.310 4.948 4.640 -0.003 0.000 0.230 142 D C -1.372 174.951 176.300 0.037 0.000 1.204 142 D CA -0.523 53.492 54.000 0.026 0.000 0.873 142 D CB 2.208 43.020 40.800 0.019 0.000 1.645 142 D HN 0.368 nan 8.370 nan 0.000 0.502 143 K N 3.440 123.867 120.400 0.046 0.000 2.592 143 K HA 0.340 4.659 4.320 -0.003 0.000 0.212 143 K C 0.994 177.620 176.600 0.044 0.000 1.013 143 K CA -0.448 55.866 56.287 0.045 0.000 1.034 143 K CB 1.677 34.208 32.500 0.050 0.000 1.292 143 K HN 0.196 nan 8.250 nan 0.000 0.521 144 R N 1.227 121.748 120.500 0.034 0.000 2.120 144 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 144 R C 1.971 178.287 176.300 0.027 0.000 1.123 144 R CA 1.443 57.560 56.100 0.028 0.000 0.975 144 R CB 0.153 30.460 30.300 0.012 0.000 0.866 144 R HN 0.547 nan 8.270 nan 0.000 0.446 145 E N 0.020 120.235 120.200 0.025 0.000 2.158 145 E HA -0.075 4.274 4.350 -0.003 0.000 0.191 145 E C 1.452 178.068 176.600 0.027 0.000 0.982 145 E CA 1.469 57.882 56.400 0.022 0.000 0.823 145 E CB -0.282 29.429 29.700 0.018 0.000 0.766 145 E HN 0.307 nan 8.360 nan 0.000 0.468 146 G N 1.821 110.641 108.800 0.034 0.000 3.279 146 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.230 146 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.230 146 G C 0.366 175.292 174.900 0.043 0.000 1.230 146 G CA -0.541 44.581 45.100 0.037 0.000 0.891 146 G HN -0.076 nan 8.290 nan 0.000 0.518 147 R N 0.239 120.767 120.500 0.046 0.000 2.347 147 R HA 0.213 4.551 4.340 -0.003 0.000 0.304 147 R C 0.586 176.914 176.300 0.046 0.000 1.072 147 R CA -0.438 55.696 56.100 0.057 0.000 0.980 147 R CB 1.107 31.447 30.300 0.067 0.000 0.986 147 R HN 0.036 nan 8.270 nan 0.000 0.448 148 R N 1.516 122.043 120.500 0.045 0.000 2.359 148 R HA 0.168 4.506 4.340 -0.003 0.000 0.231 148 R C -0.397 175.925 176.300 0.037 0.000 0.913 148 R CA -0.037 56.084 56.100 0.034 0.000 1.075 148 R CB 0.322 30.638 30.300 0.027 0.000 1.087 148 R HN 0.387 nan 8.270 nan 0.000 0.515 149 V N 0.133 120.079 119.914 0.054 0.000 3.108 149 V HA 0.439 4.557 4.120 -0.003 0.000 0.287 149 V C -2.812 173.341 176.094 0.098 0.000 1.436 149 V CA -2.134 60.204 62.300 0.064 0.000 1.001 149 V CB 2.477 34.335 31.823 0.059 0.000 1.141 149 V HN 0.083 nan 8.190 nan 0.000 0.443 150 P HA 0.351 nan 4.420 nan 0.000 0.270 150 P C -1.391 176.016 177.300 0.177 0.000 1.242 150 P CA 0.332 63.487 63.100 0.092 0.000 0.768 150 P CB 0.199 31.930 31.700 0.051 0.000 0.820 151 F N 2.350 122.278 119.950 -0.037 0.000 2.654 151 F HA 0.362 4.888 4.527 -0.002 0.000 0.314 151 F C -1.418 174.336 175.800 -0.076 0.000 1.116 151 F CA -0.173 57.785 58.000 -0.069 0.000 1.017 151 F CB 1.872 40.845 39.000 -0.044 0.000 1.285 151 F HN 0.366 nan 8.300 nan 0.000 0.448 152 S N 4.328 119.414 115.700 -1.024 0.000 2.614 152 S HA 0.911 5.380 4.470 -0.003 0.000 0.288 152 S C -0.435 173.653 174.600 -0.854 0.000 1.137 152 S CA -0.344 57.464 58.200 -0.653 0.000 0.992 152 S CB 1.413 64.371 63.200 -0.403 0.000 1.026 152 S HN 1.131 nan 8.310 nan 0.000 0.486 153 A N 2.045 124.622 122.820 -0.404 0.000 2.281 153 A HA 0.454 4.773 4.320 -0.003 0.000 0.271 153 A C 0.571 178.011 177.584 -0.241 0.000 1.196 153 A CA -0.036 51.882 52.037 -0.199 0.000 0.807 153 A CB -0.058 18.960 19.000 0.030 0.000 1.138 153 A HN 0.919 nan 8.150 nan 0.000 0.506 154 D N -2.692 117.611 120.400 -0.162 0.000 2.454 154 D HA 0.183 4.821 4.640 -0.003 0.000 0.214 154 D C -1.144 174.716 176.300 -0.734 0.000 1.088 154 D CA 1.029 54.781 54.000 -0.414 0.000 0.855 154 D CB 0.445 41.053 40.800 -0.320 0.000 1.025 154 D HN 0.454 nan 8.370 nan 0.000 0.502 155 Y N 0.423 120.744 120.300 0.035 0.000 2.294 155 Y HA 0.290 4.838 4.550 -0.003 0.000 0.329 155 Y C -0.612 175.309 175.900 0.035 0.000 1.135 155 Y CA -0.791 57.332 58.100 0.037 0.000 1.213 155 Y CB 1.817 40.317 38.460 0.066 0.000 1.141 155 Y HN -0.341 nan 8.280 nan 0.000 0.446 156 V N 4.819 124.793 119.914 0.100 0.000 2.370 156 V HA 0.295 4.413 4.120 -0.003 0.000 0.279 156 V C 0.350 176.450 176.094 0.009 0.000 1.029 156 V CA -0.056 62.267 62.300 0.039 0.000 0.870 156 V CB 1.310 33.132 31.823 -0.002 0.000 0.984 156 V HN 0.751 nan 8.190 nan 0.000 0.451 157 V N 6.216 126.098 119.914 -0.053 0.000 2.307 157 V HA 0.203 4.321 4.120 -0.003 0.000 0.245 157 V C 0.940 176.919 176.094 -0.192 0.000 1.045 157 V CA 1.745 63.971 62.300 -0.122 0.000 1.024 157 V CB -0.403 31.271 31.823 -0.248 0.000 0.651 157 V HN 1.069 nan 8.190 nan 0.000 0.449 158 A N -0.296 122.388 122.820 -0.227 0.000 2.513 158 A HA 0.613 4.931 4.320 -0.003 0.000 0.296 158 A C -0.908 176.641 177.584 -0.058 0.000 1.052 158 A CA -0.597 51.318 52.037 -0.204 0.000 0.714 158 A CB 0.880 19.516 19.000 -0.607 0.000 1.279 158 A HN 0.262 nan 8.150 nan 0.000 0.397 159 N N 0.489 119.206 118.700 0.028 0.000 2.530 159 N HA 0.730 5.468 4.740 -0.003 0.000 0.277 159 N C -0.221 175.358 175.510 0.115 0.000 1.168 159 N CA 0.038 53.119 53.050 0.052 0.000 0.979 159 N CB 0.908 39.418 38.487 0.038 0.000 1.141 159 N HN 0.715 nan 8.380 nan 0.000 0.459 160 I N -1.984 118.641 120.570 0.091 0.000 3.095 160 I HA 0.700 4.869 4.170 -0.003 0.000 0.310 160 I C -2.729 173.421 176.117 0.054 0.000 1.196 160 I CA -2.345 59.014 61.300 0.097 0.000 0.985 160 I CB 2.475 40.551 38.000 0.127 0.000 1.250 160 I HN 0.328 nan 8.210 nan 0.000 0.446 161 P HA 0.123 nan 4.420 nan 0.000 0.279 161 P C -0.684 176.634 177.300 0.030 0.000 1.252 161 P CA -0.264 62.850 63.100 0.023 0.000 0.811 161 P CB 0.756 32.461 31.700 0.007 0.000 1.035 162 N N 0.290 119.007 118.700 0.028 0.000 3.063 162 N HA 0.121 4.859 4.740 -0.003 0.000 0.327 162 N C 0.155 175.687 175.510 0.038 0.000 1.225 162 N CA -0.454 52.617 53.050 0.036 0.000 1.184 162 N CB -0.282 38.221 38.487 0.027 0.000 1.438 162 N HN 0.418 nan 8.380 nan 0.000 0.555 163 A N 0.968 123.816 122.820 0.046 0.000 2.326 163 A HA 0.494 4.812 4.320 -0.003 0.000 0.303 163 A C -0.862 176.797 177.584 0.126 0.000 1.164 163 A CA -0.540 51.530 52.037 0.055 0.000 0.929 163 A CB 0.468 19.485 19.000 0.029 0.000 1.363 163 A HN 0.441 nan 8.150 nan 0.000 0.498 164 F N 1.349 121.254 119.950 -0.076 0.000 2.359 164 F HA 0.464 4.990 4.527 -0.003 0.000 0.370 164 F C 0.135 175.916 175.800 -0.032 0.000 1.077 164 F CA -0.957 56.995 58.000 -0.080 0.000 1.136 164 F CB 0.703 39.586 39.000 -0.196 0.000 1.387 164 F HN 0.480 nan 8.300 nan 0.000 0.468 165 V N 4.921 124.680 119.914 -0.258 0.000 3.036 165 V HA 0.709 4.828 4.120 -0.003 0.000 0.308 165 V C 0.038 175.930 176.094 -0.336 0.000 1.070 165 V CA -0.630 61.544 62.300 -0.210 0.000 1.056 165 V CB 1.518 33.299 31.823 -0.069 0.000 1.084 165 V HN 0.654 nan 8.190 nan 0.000 0.471 166 I N -1.700 118.786 120.570 -0.140 0.000 3.279 166 I HA 0.992 5.161 4.170 -0.003 0.000 0.315 166 I C 0.109 176.248 176.117 0.037 0.000 1.225 166 I CA -0.620 60.651 61.300 -0.049 0.000 0.947 166 I CB 1.753 39.782 38.000 0.049 0.000 1.293 166 I HN 1.527 nan 8.210 nan 0.000 0.468 167 G N 0.990 109.848 108.800 0.097 0.000 2.730 167 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.686 167 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.686 167 G C -0.559 174.444 174.900 0.172 0.000 1.343 167 G CA 0.266 45.437 45.100 0.118 0.000 0.826 167 G HN 2.256 nan 8.290 nan 0.000 0.582 168 Y N -0.255 120.047 120.300 0.004 0.000 3.389 168 Y HA -0.052 4.496 4.550 -0.003 0.000 0.213 168 Y C 2.039 177.869 175.900 -0.117 0.000 1.272 168 Y CA 3.127 61.197 58.100 -0.051 0.000 1.444 168 Y CB -1.103 37.337 38.460 -0.033 0.000 1.445 168 Y HN 2.843 nan 8.280 nan 0.000 0.583 169 G N -1.204 107.487 108.800 -0.183 0.000 2.399 169 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.216 169 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.216 169 G C -0.038 174.899 174.900 0.063 0.000 1.096 169 G CA -0.223 44.765 45.100 -0.186 0.000 0.650 169 G HN 0.523 nan 8.290 nan 0.000 0.512 170 L N 3.216 124.465 121.223 0.044 0.000 2.483 170 L HA 0.512 4.850 4.340 -0.003 0.000 0.275 170 L C 0.763 177.676 176.870 0.072 0.000 1.220 170 L CA 0.781 55.648 54.840 0.046 0.000 0.833 170 L CB 0.571 42.630 42.059 -0.001 0.000 1.102 170 L HN 0.641 nan 8.230 nan 0.000 0.490 171 D N 0.176 120.614 120.400 0.064 0.000 2.714 171 D HA 0.380 5.018 4.640 -0.003 0.000 0.278 171 D C -1.471 174.932 176.300 0.171 0.000 1.102 171 D CA -0.469 53.594 54.000 0.106 0.000 1.108 171 D CB 1.933 42.781 40.800 0.080 0.000 1.444 171 D HN 0.346 nan 8.370 nan 0.000 0.568 172 Y N 0.121 120.482 120.300 0.102 0.000 2.287 172 Y HA 0.301 4.850 4.550 -0.003 0.000 0.325 172 Y C -0.875 175.095 175.900 0.118 0.000 1.139 172 Y CA -0.946 57.316 58.100 0.270 0.000 1.167 172 Y CB 0.698 39.431 38.460 0.455 0.000 1.158 172 Y HN 0.558 nan 8.280 nan 0.000 0.434 173 D N 4.448 124.629 120.400 -0.366 0.000 2.723 173 D HA -0.232 4.406 4.640 -0.003 0.000 0.236 173 D C 0.025 176.152 176.300 -0.289 0.000 1.138 173 D CA 2.184 55.919 54.000 -0.441 0.000 0.676 173 D CB -1.085 39.239 40.800 -0.794 0.000 1.069 173 D HN 0.878 nan 8.370 nan 0.000 0.430 174 D N -0.882 119.425 120.400 -0.155 0.000 2.723 174 D HA -0.188 4.451 4.640 -0.003 0.000 0.236 174 D C -0.873 175.319 176.300 -0.181 0.000 1.138 174 D CA 1.741 55.668 54.000 -0.121 0.000 0.676 174 D CB -0.873 39.860 40.800 -0.112 0.000 1.069 174 D HN 0.437 nan 8.370 nan 0.000 0.430 175 T N -0.773 113.641 114.554 -0.233 0.000 2.883 175 T HA 0.455 4.803 4.350 -0.003 0.000 0.301 175 T C 0.059 174.565 174.700 -0.324 0.000 1.158 175 T CA -0.264 61.589 62.100 -0.411 0.000 1.007 175 T CB 1.299 69.714 68.868 -0.754 0.000 1.186 175 T HN 0.139 nan 8.240 nan 0.000 0.499 176 Y N -0.953 119.301 120.300 -0.076 0.000 4.729 176 Y HA -0.281 4.267 4.550 -0.003 0.000 0.239 176 Y C 1.788 177.703 175.900 0.024 0.000 1.043 176 Y CA 0.002 58.059 58.100 -0.071 0.000 2.045 176 Y CB -1.490 36.892 38.460 -0.129 0.000 1.599 176 Y HN 0.512 nan 8.280 nan 0.000 0.655 177 R N 1.269 121.870 120.500 0.167 0.000 2.189 177 R HA -0.120 4.219 4.340 -0.003 0.000 0.218 177 R C 1.961 178.417 176.300 0.260 0.000 1.074 177 R CA 1.347 57.583 56.100 0.226 0.000 0.991 177 R CB -0.127 30.350 30.300 0.296 0.000 0.883 177 R HN 0.572 nan 8.270 nan 0.000 0.457 178 E N 1.277 121.617 120.200 0.233 0.000 2.502 178 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 178 E C 0.253 176.964 176.600 0.185 0.000 1.062 178 E CA 0.140 56.677 56.400 0.229 0.000 0.867 178 E CB -0.055 29.759 29.700 0.189 0.000 0.888 178 E HN 0.273 nan 8.360 nan 0.000 0.510 179 L N 1.501 122.823 121.223 0.164 0.000 2.506 179 L HA 0.073 4.411 4.340 -0.003 0.000 0.281 179 L C 1.824 178.803 176.870 0.183 0.000 1.228 179 L CA 0.006 54.921 54.840 0.125 0.000 0.850 179 L CB 0.371 42.428 42.059 -0.002 0.000 1.110 179 L HN -0.029 nan 8.230 nan 0.000 0.496 180 R N 0.451 121.079 120.500 0.214 0.000 2.200 180 R HA 0.050 4.389 4.340 -0.003 0.000 0.208 180 R C -0.291 176.138 176.300 0.215 0.000 1.033 180 R CA 0.513 56.755 56.100 0.236 0.000 1.000 180 R CB 0.101 30.524 30.300 0.204 0.000 0.906 180 R HN 0.669 nan 8.270 nan 0.000 0.462 181 D N 0.156 120.679 120.400 0.205 0.000 2.340 181 D HA 0.269 4.908 4.640 -0.003 0.000 0.240 181 D C -0.305 176.072 176.300 0.129 0.000 1.001 181 D CA -0.550 53.544 54.000 0.157 0.000 0.888 181 D CB 2.209 43.145 40.800 0.227 0.000 1.310 181 D HN -0.089 nan 8.370 nan 0.000 0.474 182 I N 1.715 122.353 120.570 0.114 0.000 2.379 182 I HA 0.124 4.292 4.170 -0.003 0.000 0.290 182 I C 0.501 176.667 176.117 0.081 0.000 1.063 182 I CA -0.388 60.984 61.300 0.120 0.000 1.351 182 I CB 0.779 38.898 38.000 0.199 0.000 1.410 182 I HN 0.091 nan 8.210 nan 0.000 0.505 183 V N 5.046 124.979 119.914 0.031 0.000 3.126 183 V HA 0.621 4.740 4.120 -0.003 0.000 0.314 183 V C -0.506 175.578 176.094 -0.017 0.000 1.138 183 V CA -0.709 61.593 62.300 0.004 0.000 1.034 183 V CB 2.182 33.999 31.823 -0.009 0.000 1.075 183 V HN 0.314 nan 8.190 nan 0.000 0.442 184 V N 2.814 122.716 119.914 -0.020 0.000 2.394 184 V HA 0.410 4.529 4.120 -0.003 0.000 0.282 184 V C 0.015 176.121 176.094 0.020 0.000 1.031 184 V CA -0.438 61.857 62.300 -0.009 0.000 0.881 184 V CB 1.203 33.020 31.823 -0.011 0.000 0.982 184 V HN 0.869 nan 8.190 nan 0.000 0.451 185 L N 7.103 128.361 121.223 0.058 0.000 2.410 185 L HA 0.355 4.693 4.340 -0.003 0.000 0.273 185 L C 0.862 177.789 176.870 0.094 0.000 1.144 185 L CA 0.159 55.070 54.840 0.117 0.000 0.863 185 L CB 0.447 42.602 42.059 0.159 0.000 1.140 185 L HN 0.764 nan 8.230 nan 0.000 0.463 186 R N 4.830 125.387 120.500 0.095 0.000 2.438 186 R HA 0.264 4.602 4.340 -0.003 0.000 0.287 186 R C -2.038 174.316 176.300 0.089 0.000 1.077 186 R CA -1.276 54.867 56.100 0.071 0.000 1.034 186 R CB -0.225 30.111 30.300 0.061 0.000 0.993 186 R HN 0.475 nan 8.270 nan 0.000 0.459 187 P HA -0.269 nan 4.420 nan 0.000 0.217 187 P C 0.741 178.112 177.300 0.119 0.000 1.158 187 P CA 1.610 64.767 63.100 0.095 0.000 0.887 187 P CB 0.085 31.820 31.700 0.059 0.000 0.792 188 E N -0.969 119.286 120.200 0.091 0.000 2.169 188 E HA -0.200 4.149 4.350 -0.003 0.000 0.202 188 E C 1.740 178.405 176.600 0.107 0.000 1.016 188 E CA 1.471 57.923 56.400 0.087 0.000 0.817 188 E CB -0.376 29.370 29.700 0.077 0.000 0.736 188 E HN 0.109 nan 8.360 nan 0.000 0.462 189 V N -0.303 119.695 119.914 0.141 0.000 2.379 189 V HA -0.194 3.924 4.120 -0.003 0.000 0.243 189 V C 1.876 178.069 176.094 0.164 0.000 1.035 189 V CA 1.499 63.906 62.300 0.177 0.000 1.035 189 V CB -0.629 31.340 31.823 0.243 0.000 0.673 189 V HN 0.301 nan 8.190 nan 0.000 0.457 190 Y N 1.616 121.899 120.300 -0.028 0.000 2.384 190 Y HA -0.207 4.342 4.550 -0.003 0.000 0.289 190 Y C 2.215 178.124 175.900 0.015 0.000 1.152 190 Y CA 1.245 59.271 58.100 -0.124 0.000 1.258 190 Y CB -0.270 38.045 38.460 -0.241 0.000 0.979 190 Y HN 0.180 nan 8.280 nan 0.000 0.549 191 A N -0.624 122.195 122.820 -0.001 0.000 1.924 191 A HA -0.014 4.304 4.320 -0.003 0.000 0.211 191 A C 2.129 179.695 177.584 -0.029 0.000 1.198 191 A CA 0.813 52.821 52.037 -0.049 0.000 0.657 191 A CB -0.599 18.418 19.000 0.028 0.000 0.852 191 A HN 0.475 nan 8.150 nan 0.000 0.454 192 E N -0.589 119.627 120.200 0.026 0.000 2.204 192 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 192 E C 2.094 178.712 176.600 0.031 0.000 0.989 192 E CA 0.619 57.040 56.400 0.035 0.000 0.824 192 E CB 0.021 29.759 29.700 0.064 0.000 0.756 192 E HN 0.243 nan 8.360 nan 0.000 0.477 193 R N 0.876 121.405 120.500 0.048 0.000 2.127 193 R HA 0.007 4.345 4.340 -0.003 0.000 0.217 193 R C 0.253 176.537 176.300 -0.025 0.000 1.074 193 R CA 0.530 56.660 56.100 0.051 0.000 0.991 193 R CB -0.042 30.371 30.300 0.187 0.000 0.895 193 R HN 0.048 nan 8.270 nan 0.000 0.450 194 E N 1.248 121.395 120.200 -0.088 0.000 2.323 194 E HA 0.173 4.521 4.350 -0.003 0.000 0.313 194 E C -0.811 175.745 176.600 -0.073 0.000 1.236 194 E CA -0.034 56.289 56.400 -0.127 0.000 1.333 194 E CB -0.327 29.239 29.700 -0.224 0.000 1.138 194 E HN 0.182 nan 8.360 nan 0.000 0.492 195 A N 0.584 123.375 122.820 -0.049 0.000 2.401 195 A HA 0.771 5.090 4.320 -0.003 0.000 0.310 195 A C 0.262 177.828 177.584 -0.030 0.000 1.075 195 A CA -0.186 51.831 52.037 -0.033 0.000 0.746 195 A CB 1.274 20.262 19.000 -0.019 0.000 1.277 195 A HN 0.428 nan 8.150 nan 0.000 0.425 196 A N 0.000 122.806 122.820 -0.024 0.000 2.254 196 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 196 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 196 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486