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 2ov2_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPTVFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDKDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.214 63.200 0.023 0.000 0.593 1 M N 0.193 119.807 119.600 0.023 0.000 2.250 1 M HA 0.488 4.968 4.480 0.001 0.000 0.325 1 M C 0.115 176.432 176.300 0.029 0.000 1.084 1 M CA 0.163 55.478 55.300 0.025 0.000 1.161 1 M CB -1.106 31.509 32.600 0.024 0.000 1.481 1 M HN 0.819 nan 8.290 nan 0.000 0.449 2 Q N 1.889 121.707 119.800 0.029 0.000 2.320 2 Q HA 0.426 4.766 4.340 0.001 0.000 0.311 2 Q C 0.033 176.058 176.000 0.042 0.000 1.083 2 Q CA 0.874 56.698 55.803 0.034 0.000 1.001 2 Q CB 0.216 28.974 28.738 0.033 0.000 1.074 2 Q HN 1.070 nan 8.270 nan 0.000 0.379 3 A N 4.257 127.105 122.820 0.046 0.000 2.413 3 A HA 0.790 5.110 4.320 0.001 0.000 0.307 3 A C -0.952 176.668 177.584 0.061 0.000 1.087 3 A CA -0.666 51.407 52.037 0.060 0.000 0.750 3 A CB 1.200 20.240 19.000 0.066 0.000 1.296 3 A HN 0.720 nan 8.150 nan 0.000 0.423 4 I N 1.235 121.852 120.570 0.078 0.000 2.478 4 I HA 0.315 4.486 4.170 0.001 0.000 0.287 4 I C -0.196 175.979 176.117 0.097 0.000 1.042 4 I CA -0.400 60.943 61.300 0.071 0.000 1.067 4 I CB 2.159 40.206 38.000 0.077 0.000 1.233 4 I HN 0.713 nan 8.210 nan 0.000 0.431 5 K N 6.223 126.648 120.400 0.041 0.000 2.267 5 K HA 0.393 4.714 4.320 0.001 0.000 0.282 5 K C -1.070 175.484 176.600 -0.077 0.000 1.078 5 K CA -0.322 55.968 56.287 0.005 0.000 0.903 5 K CB 1.025 33.421 32.500 -0.172 0.000 1.111 5 K HN 0.680 nan 8.250 nan 0.000 0.475 6 C N 5.686 125.019 119.300 0.055 0.000 2.281 6 C HA 0.546 5.006 4.460 0.001 0.000 0.323 6 C C -0.626 174.387 174.990 0.039 0.000 1.270 6 C CA -0.517 58.507 59.018 0.010 0.000 1.559 6 C CB 0.033 27.855 27.740 0.137 0.000 2.239 6 C HN 0.623 nan 8.230 nan 0.000 0.488 7 V N 6.959 126.753 119.914 -0.200 0.000 2.483 7 V HA 0.543 4.664 4.120 0.001 0.000 0.295 7 V C -0.143 175.999 176.094 0.080 0.000 1.035 7 V CA -0.357 61.910 62.300 -0.056 0.000 0.896 7 V CB 1.751 33.411 31.823 -0.272 0.000 0.986 7 V HN 0.712 nan 8.190 nan 0.000 0.447 8 V N 5.714 125.747 119.914 0.200 0.000 2.409 8 V HA 0.687 4.808 4.120 0.001 0.000 0.291 8 V C -0.197 175.976 176.094 0.131 0.000 1.020 8 V CA -0.482 61.912 62.300 0.155 0.000 0.848 8 V CB 1.729 33.638 31.823 0.144 0.000 0.990 8 V HN 0.773 nan 8.190 nan 0.000 0.430 9 V N 1.944 121.877 119.914 0.031 0.000 3.102 9 V HA 1.163 5.283 4.120 0.001 0.000 0.312 9 V C -0.109 175.638 176.094 -0.578 0.000 1.135 9 V CA 0.007 62.174 62.300 -0.222 0.000 1.022 9 V CB 1.819 33.591 31.823 -0.086 0.000 1.056 9 V HN 1.529 nan 8.190 nan 0.000 0.436 10 G N 1.008 109.054 108.800 -1.256 0.000 2.339 10 G HA2 0.354 4.315 3.960 0.001 0.000 0.302 10 G HA3 0.354 4.315 3.960 0.001 0.000 0.302 10 G C -1.675 172.884 174.900 -0.569 0.000 1.425 10 G CA -0.588 43.824 45.100 -1.147 0.000 0.899 10 G HN 0.955 nan 8.290 nan 0.000 0.619 11 D N -0.199 120.270 120.400 0.115 0.000 2.364 11 D HA 0.438 5.079 4.640 0.001 0.000 0.236 11 D C 1.433 177.880 176.300 0.244 0.000 1.221 11 D CA 1.290 55.547 54.000 0.428 0.000 0.891 11 D CB 0.450 41.502 40.800 0.421 0.000 1.190 11 D HN 0.760 nan 8.370 nan 0.000 0.449 12 G N -0.486 108.480 108.800 0.277 0.000 2.474 12 G HA2 0.318 4.278 3.960 0.001 0.000 0.233 12 G HA3 0.318 4.278 3.960 0.001 0.000 0.233 12 G C 0.745 175.756 174.900 0.184 0.000 1.278 12 G CA 0.246 45.485 45.100 0.232 0.000 0.861 12 G HN 0.949 nan 8.290 nan 0.000 0.567 13 A N -0.116 122.803 122.820 0.165 0.000 2.945 13 A HA -0.224 4.097 4.320 0.001 0.000 0.263 13 A C 1.938 179.514 177.584 -0.013 0.000 1.293 13 A CA 2.415 54.459 52.037 0.011 0.000 0.944 13 A CB -2.238 16.774 19.000 0.019 0.000 1.093 13 A HN 2.153 nan 8.150 nan 0.000 0.786 14 V N -3.962 115.977 119.914 0.042 0.000 2.719 14 V HA 0.476 4.596 4.120 0.001 0.000 0.252 14 V C 2.025 178.116 176.094 -0.005 0.000 1.065 14 V CA 1.544 63.864 62.300 0.034 0.000 1.086 14 V CB -0.423 31.436 31.823 0.061 0.000 0.700 14 V HN 2.488 nan 8.190 nan 0.000 0.467 15 G N 0.001 108.797 108.800 -0.006 0.000 2.147 15 G HA2 -0.172 3.789 3.960 0.001 0.000 0.128 15 G HA3 -0.172 3.789 3.960 0.001 0.000 0.128 15 G C 0.523 175.433 174.900 0.016 0.000 1.026 15 G CA 0.228 45.326 45.100 -0.002 0.000 0.693 15 G HN 0.447 nan 8.290 nan 0.000 0.499 16 K N -0.225 120.191 120.400 0.026 0.000 2.026 16 K HA -0.054 4.267 4.320 0.001 0.000 0.208 16 K C 2.510 179.155 176.600 0.076 0.000 1.048 16 K CA 1.872 58.188 56.287 0.049 0.000 0.929 16 K CB -0.225 32.302 32.500 0.044 0.000 0.713 16 K HN 0.313 nan 8.250 nan 0.000 0.439 17 T N 0.883 115.472 114.554 0.058 0.000 2.812 17 T HA -0.123 4.227 4.350 0.001 0.000 0.264 17 T C 2.188 176.867 174.700 -0.036 0.000 1.042 17 T CA 1.036 63.166 62.100 0.050 0.000 1.140 17 T CB -0.389 68.508 68.868 0.049 0.000 0.870 17 T HN 0.278 nan 8.240 nan 0.000 0.445 18 C N 1.099 120.347 119.300 -0.087 0.000 2.413 18 C HA -0.013 4.448 4.460 0.001 0.000 0.276 18 C C 2.631 177.618 174.990 -0.004 0.000 1.248 18 C CA 0.290 59.205 59.018 -0.172 0.000 1.742 18 C CB -1.385 26.196 27.740 -0.265 0.000 2.017 18 C HN 0.492 nan 8.230 nan 0.000 0.481 19 L N 0.620 121.886 121.223 0.072 0.000 1.990 19 L HA -0.159 4.182 4.340 0.001 0.000 0.213 19 L C 2.355 179.347 176.870 0.204 0.000 1.072 19 L CA 1.997 56.933 54.840 0.161 0.000 0.755 19 L CB -0.619 41.527 42.059 0.147 0.000 0.889 19 L HN 0.309 nan 8.230 nan 0.000 0.432 20 L N -1.152 120.164 121.223 0.155 0.000 2.093 20 L HA -0.200 4.141 4.340 0.001 0.000 0.208 20 L C 2.433 179.231 176.870 -0.119 0.000 1.085 20 L CA 0.665 55.556 54.840 0.086 0.000 0.755 20 L CB -0.539 41.604 42.059 0.140 0.000 0.904 20 L HN 0.306 nan 8.230 nan 0.000 0.435 21 I N -0.922 119.541 120.570 -0.179 0.000 2.286 21 I HA -0.204 3.967 4.170 0.001 0.000 0.245 21 I C 2.754 178.789 176.117 -0.138 0.000 1.104 21 I CA 1.191 62.336 61.300 -0.259 0.000 1.397 21 I CB -1.053 36.783 38.000 -0.273 0.000 1.072 21 I HN 0.175 nan 8.210 nan 0.000 0.417 22 S N 0.184 115.867 115.700 -0.029 0.000 2.368 22 S HA -0.247 4.223 4.470 0.001 0.000 0.225 22 S C 2.200 176.817 174.600 0.028 0.000 1.030 22 S CA 1.342 59.572 58.200 0.049 0.000 0.999 22 S CB -0.440 62.861 63.200 0.168 0.000 0.844 22 S HN 0.450 nan 8.310 nan 0.000 0.459 23 Y N 2.484 122.722 120.300 -0.104 0.000 2.114 23 Y HA -0.140 4.410 4.550 0.001 0.000 0.284 23 Y C 2.760 178.513 175.900 -0.244 0.000 1.143 23 Y CA 2.419 60.398 58.100 -0.200 0.000 1.135 23 Y CB -1.163 37.020 38.460 -0.462 0.000 0.980 23 Y HN 0.458 nan 8.280 nan 0.000 0.499 24 T N -3.772 110.539 114.554 -0.406 0.000 2.985 24 T HA -0.084 4.267 4.350 0.001 0.000 0.266 24 T C 1.531 176.036 174.700 -0.325 0.000 1.076 24 T CA 1.513 63.336 62.100 -0.463 0.000 1.135 24 T CB -0.823 67.844 68.868 -0.334 0.000 0.890 24 T HN 0.508 nan 8.240 nan 0.000 0.480 25 T N -1.758 112.653 114.554 -0.238 0.000 3.004 25 T HA 0.212 4.563 4.350 0.001 0.000 0.266 25 T C 0.596 175.225 174.700 -0.118 0.000 0.986 25 T CA -0.129 61.868 62.100 -0.172 0.000 0.902 25 T CB -0.261 68.512 68.868 -0.159 0.000 1.118 25 T HN 0.259 nan 8.240 nan 0.000 0.522 26 N N 1.649 120.288 118.700 -0.102 0.000 2.708 26 N HA -0.127 4.614 4.740 0.001 0.000 0.249 26 N C -0.202 175.301 175.510 -0.012 0.000 1.097 26 N CA 1.014 54.036 53.050 -0.046 0.000 0.710 26 N CB -1.607 36.848 38.487 -0.053 0.000 1.032 26 N HN 0.952 nan 8.380 nan 0.000 0.551 27 A N -0.133 122.683 122.820 -0.006 0.000 2.422 27 A HA 0.687 5.007 4.320 0.001 0.000 0.302 27 A C -0.861 176.769 177.584 0.077 0.000 1.041 27 A CA -0.652 51.402 52.037 0.028 0.000 0.708 27 A CB 1.149 20.140 19.000 -0.016 0.000 1.257 27 A HN 0.137 nan 8.150 nan 0.000 0.414 28 F N 3.484 123.414 119.950 -0.034 0.000 2.410 28 F HA 0.581 5.108 4.527 -0.000 0.000 0.349 28 F C -1.945 173.843 175.800 -0.020 0.000 1.117 28 F CA -1.969 56.016 58.000 -0.025 0.000 1.104 28 F CB 1.033 40.023 39.000 -0.016 0.000 1.122 28 F HN 0.376 nan 8.300 nan 0.000 0.483 29 P HA 0.122 nan 4.420 nan 0.000 0.262 29 P C 0.602 177.824 177.300 -0.131 0.000 1.182 29 P CA 0.277 63.222 63.100 -0.258 0.000 0.761 29 P CB 0.821 32.331 31.700 -0.316 0.000 0.795 30 G N 1.365 110.159 108.800 -0.010 0.000 2.650 30 G HA2 -0.046 3.915 3.960 0.001 0.000 0.214 30 G HA3 -0.046 3.915 3.960 0.001 0.000 0.214 30 G C 0.235 175.169 174.900 0.057 0.000 1.136 30 G CA 0.217 45.352 45.100 0.059 0.000 0.789 30 G HN 0.503 nan 8.290 nan 0.000 0.536 31 E N -1.423 118.794 120.200 0.028 0.000 2.293 31 E HA 0.408 4.759 4.350 0.001 0.000 0.270 31 E C -1.849 174.812 176.600 0.102 0.000 0.879 31 E CA -1.029 55.406 56.400 0.059 0.000 0.756 31 E CB 1.877 31.594 29.700 0.028 0.000 1.208 31 E HN 0.161 nan 8.360 nan 0.000 0.428 32 Y N 3.148 123.443 120.300 -0.008 0.000 2.504 32 Y HA 0.511 5.062 4.550 0.000 0.000 0.351 32 Y C -0.603 175.299 175.900 0.003 0.000 0.988 32 Y CA -1.297 56.799 58.100 -0.006 0.000 1.239 32 Y CB -0.199 38.274 38.460 0.021 0.000 1.128 32 Y HN 0.502 nan 8.280 nan 0.000 0.525 33 I N 9.544 130.126 120.570 0.020 0.000 2.466 33 I HA 0.307 4.477 4.170 0.001 0.000 0.279 33 I C -2.173 173.913 176.117 -0.053 0.000 1.033 33 I CA -1.955 59.278 61.300 -0.112 0.000 1.123 33 I CB 1.400 39.374 38.000 -0.044 0.000 1.237 33 I HN 0.497 nan 8.210 nan 0.000 0.460 34 P HA 0.102 nan 4.420 nan 0.000 0.267 34 P C -0.355 176.970 177.300 0.042 0.000 1.200 34 P CA 0.009 63.129 63.100 0.033 0.000 0.772 34 P CB 0.455 32.165 31.700 0.017 0.000 0.855 35 T N 1.225 115.821 114.554 0.070 0.000 2.882 35 T HA 0.203 4.554 4.350 0.001 0.000 0.287 35 T C 1.320 176.001 174.700 -0.032 0.000 0.992 35 T CA -0.524 61.586 62.100 0.015 0.000 1.076 35 T CB 1.096 69.983 68.868 0.031 0.000 0.961 35 T HN -0.001 nan 8.240 nan 0.000 0.490 36 V N 1.678 121.508 119.914 -0.140 0.000 2.484 36 V HA 0.402 4.523 4.120 0.001 0.000 0.236 36 V C -0.071 175.971 176.094 -0.086 0.000 1.062 36 V CA 0.589 62.678 62.300 -0.352 0.000 1.081 36 V CB -0.096 31.450 31.823 -0.461 0.000 0.751 36 V HN 0.821 nan 8.190 nan 0.000 0.484 37 F N -0.054 119.784 119.950 -0.187 0.000 2.654 37 F HA 0.552 5.079 4.527 0.001 0.000 0.314 37 F C -2.012 173.684 175.800 -0.174 0.000 1.116 37 F CA -0.897 57.020 58.000 -0.137 0.000 1.017 37 F CB 1.538 40.469 39.000 -0.114 0.000 1.285 37 F HN 0.046 nan 8.300 nan 0.000 0.448 38 D N 3.882 123.447 120.400 -1.391 0.000 2.756 38 D HA 0.245 4.885 4.640 0.001 0.000 0.226 38 D C -1.723 173.502 176.300 -1.792 0.000 1.186 38 D CA -0.580 52.654 54.000 -1.278 0.000 0.845 38 D CB 2.742 43.087 40.800 -0.759 0.000 1.610 38 D HN 0.585 nan 8.370 nan 0.000 0.465 39 N N 1.858 119.724 118.700 -1.389 0.000 2.346 39 N HA 0.289 5.029 4.740 0.001 0.000 0.289 39 N C -1.579 173.387 175.510 -0.906 0.000 1.027 39 N CA -0.233 52.128 53.050 -1.148 0.000 0.864 39 N CB 1.640 39.610 38.487 -0.863 0.000 1.370 39 N HN 0.319 nan 8.380 nan 0.000 0.481 40 Y N 0.317 120.425 120.300 -0.319 0.000 2.524 40 Y HA 0.480 5.031 4.550 0.001 0.000 0.344 40 Y C 0.390 176.202 175.900 -0.147 0.000 1.012 40 Y CA -0.979 57.002 58.100 -0.199 0.000 1.068 40 Y CB 1.972 40.344 38.460 -0.146 0.000 1.249 40 Y HN 0.315 nan 8.280 nan 0.000 0.468 41 S N 0.999 116.734 115.700 0.059 0.000 2.542 41 S HA 0.927 5.398 4.470 0.001 0.000 0.293 41 S C -1.258 173.350 174.600 0.013 0.000 1.089 41 S CA -0.268 57.949 58.200 0.028 0.000 0.961 41 S CB 1.232 64.431 63.200 -0.002 0.000 1.062 41 S HN 1.004 nan 8.310 nan 0.000 0.483 42 A N 3.409 126.237 122.820 0.013 0.000 2.606 42 A HA 0.732 5.053 4.320 0.001 0.000 0.293 42 A C -1.469 176.112 177.584 -0.005 0.000 1.082 42 A CA -0.900 51.121 52.037 -0.026 0.000 0.685 42 A CB 1.299 20.253 19.000 -0.076 0.000 1.284 42 A HN 0.738 nan 8.150 nan 0.000 0.408 43 N N 0.014 118.699 118.700 -0.024 0.000 2.405 43 N HA 0.620 5.360 4.740 0.001 0.000 0.299 43 N C -1.281 174.221 175.510 -0.013 0.000 1.075 43 N CA -0.195 52.851 53.050 -0.006 0.000 0.884 43 N CB 2.081 40.563 38.487 -0.009 0.000 1.194 43 N HN 0.393 nan 8.380 nan 0.000 0.491 44 V N 1.994 121.918 119.914 0.017 0.000 2.914 44 V HA 0.417 4.538 4.120 0.001 0.000 0.314 44 V C -0.602 175.510 176.094 0.029 0.000 1.084 44 V CA -0.717 61.599 62.300 0.028 0.000 0.963 44 V CB 2.432 34.300 31.823 0.075 0.000 1.025 44 V HN 0.562 nan 8.190 nan 0.000 0.432 45 M N 4.404 124.019 119.600 0.026 0.000 2.129 45 M HA 0.560 5.040 4.480 0.001 0.000 0.348 45 M C -1.096 175.225 176.300 0.035 0.000 1.116 45 M CA -0.038 55.276 55.300 0.024 0.000 1.022 45 M CB 1.272 33.881 32.600 0.015 0.000 1.599 45 M HN 0.325 nan 8.290 nan 0.000 0.449 46 V N 5.332 125.267 119.914 0.035 0.000 2.349 46 V HA 0.309 4.429 4.120 0.001 0.000 0.284 46 V C -0.519 175.593 176.094 0.030 0.000 1.014 46 V CA -0.656 61.667 62.300 0.038 0.000 0.826 46 V CB 1.279 33.129 31.823 0.044 0.000 1.009 46 V HN 0.924 nan 8.190 nan 0.000 0.431 47 D N 4.389 124.805 120.400 0.027 0.000 2.751 47 D HA -0.197 4.443 4.640 0.001 0.000 0.233 47 D C 1.330 177.641 176.300 0.018 0.000 1.149 47 D CA 1.861 55.874 54.000 0.022 0.000 0.682 47 D CB -1.117 39.696 40.800 0.022 0.000 1.068 47 D HN 1.377 nan 8.370 nan 0.000 0.429 48 G N -1.194 107.616 108.800 0.018 0.000 2.176 48 G HA2 -0.347 3.614 3.960 0.001 0.000 0.253 48 G HA3 -0.347 3.614 3.960 0.001 0.000 0.253 48 G C 0.172 175.080 174.900 0.014 0.000 0.979 48 G CA 0.584 45.692 45.100 0.014 0.000 0.641 48 G HN 0.490 nan 8.290 nan 0.000 0.530 49 K N 1.289 121.699 120.400 0.018 0.000 2.259 49 K HA 0.624 4.944 4.320 0.001 0.000 0.252 49 K C -2.501 174.112 176.600 0.020 0.000 0.936 49 K CA -2.171 54.127 56.287 0.018 0.000 0.810 49 K CB 2.653 35.165 32.500 0.020 0.000 1.143 49 K HN 0.032 nan 8.250 nan 0.000 0.427 50 P HA 0.102 nan 4.420 nan 0.000 0.275 50 P C -0.805 176.512 177.300 0.027 0.000 1.228 50 P CA -0.375 62.737 63.100 0.020 0.000 0.786 50 P CB 0.885 32.594 31.700 0.015 0.000 0.927 51 V N 2.755 122.689 119.914 0.034 0.000 2.638 51 V HA 0.275 4.395 4.120 0.001 0.000 0.306 51 V C 0.138 176.261 176.094 0.048 0.000 1.052 51 V CA -0.740 61.587 62.300 0.043 0.000 0.885 51 V CB 1.747 33.602 31.823 0.053 0.000 0.999 51 V HN 0.520 nan 8.190 nan 0.000 0.424 52 N N 3.817 122.547 118.700 0.051 0.000 2.408 52 N HA 0.279 5.020 4.740 0.001 0.000 0.257 52 N C -0.973 174.587 175.510 0.082 0.000 1.064 52 N CA -0.282 52.803 53.050 0.057 0.000 0.952 52 N CB 1.128 39.648 38.487 0.055 0.000 1.093 52 N HN 0.559 nan 8.380 nan 0.000 0.490 53 L N 3.543 124.819 121.223 0.089 0.000 2.257 53 L HA 0.609 4.950 4.340 0.001 0.000 0.290 53 L C 0.369 177.324 176.870 0.143 0.000 1.044 53 L CA -0.447 54.468 54.840 0.125 0.000 0.810 53 L CB 0.770 42.909 42.059 0.134 0.000 1.193 53 L HN 0.602 nan 8.230 nan 0.000 0.425 54 G N 6.345 115.267 108.800 0.202 0.000 2.368 54 G HA2 0.599 4.559 3.960 0.001 0.000 0.320 54 G HA3 0.599 4.559 3.960 0.001 0.000 0.320 54 G C -1.257 173.876 174.900 0.389 0.000 1.158 54 G CA -0.478 44.787 45.100 0.275 0.000 0.912 54 G HN 0.548 nan 8.290 nan 0.000 0.456 55 L N 1.889 123.261 121.223 0.248 0.000 2.343 55 L HA 0.453 4.794 4.340 0.001 0.000 0.278 55 L C -1.254 175.678 176.870 0.103 0.000 0.996 55 L CA -0.765 54.264 54.840 0.315 0.000 0.831 55 L CB 1.995 44.236 42.059 0.303 0.000 1.232 55 L HN 0.471 nan 8.230 nan 0.000 0.413 56 W N 2.280 123.606 121.300 0.043 0.000 2.278 56 W HA 0.336 4.997 4.660 0.001 0.000 0.317 56 W C -0.082 176.465 176.519 0.046 0.000 1.030 56 W CA -0.624 56.761 57.345 0.066 0.000 1.334 56 W CB 0.950 30.555 29.460 0.242 0.000 1.215 56 W HN 0.290 nan 8.180 nan 0.000 0.405 57 D N 2.742 123.097 120.400 -0.076 0.000 2.359 57 D HA 0.246 4.887 4.640 0.001 0.000 0.230 57 D C 0.285 176.607 176.300 0.036 0.000 1.118 57 D CA 0.112 54.097 54.000 -0.025 0.000 0.844 57 D CB 0.896 41.611 40.800 -0.142 0.000 1.059 57 D HN 0.287 nan 8.370 nan 0.000 0.493 58 T N 0.228 114.897 114.554 0.193 0.000 2.923 58 T HA 0.761 5.111 4.350 0.001 0.000 0.281 58 T C 0.121 174.927 174.700 0.177 0.000 0.995 58 T CA -1.005 61.257 62.100 0.271 0.000 0.985 58 T CB 1.427 70.485 68.868 0.317 0.000 1.114 58 T HN 0.296 nan 8.240 nan 0.000 0.548 59 A N 0.206 123.150 122.820 0.206 0.000 2.320 59 A HA 0.615 4.936 4.320 0.001 0.000 0.287 59 A C 1.427 179.175 177.584 0.273 0.000 1.181 59 A CA -0.262 51.906 52.037 0.217 0.000 0.831 59 A CB -0.048 19.100 19.000 0.247 0.000 1.102 59 A HN 1.154 nan 8.150 nan 0.000 0.513 60 G N 1.337 110.286 108.800 0.248 0.000 2.511 60 G HA2 0.030 3.991 3.960 0.001 0.000 0.217 60 G HA3 0.030 3.991 3.960 0.001 0.000 0.217 60 G C 0.634 175.756 174.900 0.369 0.000 1.133 60 G CA 0.099 45.380 45.100 0.301 0.000 0.792 60 G HN 0.790 nan 8.290 nan 0.000 0.539 61 Q N 0.618 120.612 119.800 0.324 0.000 2.289 61 Q HA 0.150 4.491 4.340 0.001 0.000 0.273 61 Q C 1.337 177.475 176.000 0.231 0.000 1.029 61 Q CA 0.057 56.015 55.803 0.259 0.000 0.896 61 Q CB 0.904 29.793 28.738 0.251 0.000 1.182 61 Q HN 0.697 nan 8.270 nan 0.000 0.385 62 E N 1.974 122.264 120.200 0.149 0.000 2.265 62 E HA -0.255 4.096 4.350 0.001 0.000 0.196 62 E C 0.123 176.728 176.600 0.009 0.000 0.996 62 E CA 1.139 57.591 56.400 0.087 0.000 0.832 62 E CB 0.113 29.832 29.700 0.031 0.000 0.756 62 E HN 0.566 nan 8.360 nan 0.000 0.491 63 D N 0.514 120.862 120.400 -0.087 0.000 2.271 63 D HA -0.164 4.477 4.640 0.001 0.000 0.207 63 D C 0.492 176.580 176.300 -0.353 0.000 0.983 63 D CA 1.026 54.866 54.000 -0.266 0.000 0.878 63 D CB -0.188 40.354 40.800 -0.430 0.000 0.920 63 D HN 0.474 nan 8.370 nan 0.000 0.479 64 Y N 0.047 120.391 120.300 0.074 0.000 2.625 64 Y HA 0.103 4.653 4.550 0.000 0.000 0.285 64 Y C 1.319 177.263 175.900 0.074 0.000 1.168 64 Y CA -0.653 57.490 58.100 0.073 0.000 1.250 64 Y CB 0.498 39.013 38.460 0.092 0.000 1.130 64 Y HN -0.202 nan 8.280 nan 0.000 0.526 65 D N 0.971 121.463 120.400 0.153 0.000 2.149 65 D HA -0.202 4.439 4.640 0.001 0.000 0.198 65 D C 2.164 178.510 176.300 0.076 0.000 0.990 65 D CA 1.290 55.360 54.000 0.116 0.000 0.839 65 D CB -0.041 40.792 40.800 0.055 0.000 0.948 65 D HN 0.519 nan 8.370 nan 0.000 0.460 66 R N 0.277 120.817 120.500 0.068 0.000 2.148 66 R HA -0.050 4.291 4.340 0.001 0.000 0.227 66 R C 2.114 178.420 176.300 0.010 0.000 1.103 66 R CA 0.747 56.869 56.100 0.037 0.000 0.983 66 R CB -0.575 29.748 30.300 0.038 0.000 0.874 66 R HN 0.181 nan 8.270 nan 0.000 0.451 67 L N 1.096 122.345 121.223 0.042 0.000 2.209 67 L HA 0.117 4.457 4.340 0.001 0.000 0.207 67 L C 2.653 179.457 176.870 -0.111 0.000 1.094 67 L CA 1.168 55.997 54.840 -0.019 0.000 0.790 67 L CB -0.362 41.715 42.059 0.030 0.000 0.932 67 L HN 0.083 nan 8.230 nan 0.000 0.447 68 R N -0.014 120.444 120.500 -0.070 0.000 2.094 68 R HA -0.153 4.188 4.340 0.001 0.000 0.239 68 R C -0.594 175.352 176.300 -0.590 0.000 1.137 68 R CA 2.177 58.186 56.100 -0.152 0.000 0.943 68 R CB -1.349 28.979 30.300 0.047 0.000 0.850 68 R HN 0.316 nan 8.270 nan 0.000 0.433 69 P HA -0.114 nan 4.420 nan 0.000 0.225 69 P C 0.778 177.681 177.300 -0.662 0.000 1.148 69 P CA 1.063 63.472 63.100 -1.152 0.000 0.779 69 P CB -0.083 31.163 31.700 -0.758 0.000 0.780 70 L N -0.536 120.448 121.223 -0.398 0.000 2.261 70 L HA -0.154 4.187 4.340 0.001 0.000 0.216 70 L C 2.200 178.924 176.870 -0.244 0.000 1.114 70 L CA 1.853 56.539 54.840 -0.256 0.000 0.777 70 L CB -1.170 40.764 42.059 -0.208 0.000 0.910 70 L HN 0.160 nan 8.230 nan 0.000 0.440 71 S N -1.899 113.621 115.700 -0.300 0.000 2.527 71 S HA -0.070 4.401 4.470 0.001 0.000 0.222 71 S C 1.734 176.276 174.600 -0.097 0.000 0.985 71 S CA 0.123 58.238 58.200 -0.141 0.000 0.921 71 S CB -0.286 62.976 63.200 0.102 0.000 0.772 71 S HN 0.320 nan 8.310 nan 0.000 0.529 72 Y N 2.022 122.244 120.300 -0.130 0.000 2.314 72 Y HA 0.326 4.876 4.550 0.001 0.000 0.294 72 Y C -1.744 174.106 175.900 -0.083 0.000 1.119 72 Y CA -1.992 56.088 58.100 -0.034 0.000 1.179 72 Y CB -2.216 36.273 38.460 0.049 0.000 1.025 72 Y HN 0.202 nan 8.280 nan 0.000 0.541 73 P HA -0.045 nan 4.420 nan 0.000 0.263 73 P C -0.063 177.181 177.300 -0.093 0.000 1.175 73 P CA 0.964 64.062 63.100 -0.003 0.000 0.761 73 P CB 0.194 31.883 31.700 -0.018 0.000 0.794 74 Q N -1.105 118.663 119.800 -0.052 0.000 2.480 74 Q HA -0.191 4.150 4.340 0.001 0.000 0.265 74 Q C -0.246 175.665 176.000 -0.149 0.000 1.072 74 Q CA 1.269 57.026 55.803 -0.076 0.000 1.018 74 Q CB -2.752 25.947 28.738 -0.065 0.000 1.433 74 Q HN 0.461 nan 8.270 nan 0.000 0.513 75 T N 0.136 114.579 114.554 -0.184 0.000 2.919 75 T HA 0.050 4.401 4.350 0.001 0.000 0.302 75 T C 0.961 175.547 174.700 -0.191 0.000 1.031 75 T CA -0.121 61.790 62.100 -0.314 0.000 1.127 75 T CB 0.654 69.200 68.868 -0.537 0.000 0.952 75 T HN 0.126 nan 8.240 nan 0.000 0.540 76 D N 0.820 121.107 120.400 -0.189 0.000 2.301 76 D HA 0.180 4.820 4.640 0.001 0.000 0.206 76 D C 0.389 176.646 176.300 -0.071 0.000 0.979 76 D CA 0.587 54.536 54.000 -0.085 0.000 0.874 76 D CB 0.706 41.479 40.800 -0.045 0.000 0.968 76 D HN 0.267 nan 8.370 nan 0.000 0.510 77 V N 0.216 120.030 119.914 -0.166 0.000 3.098 77 V HA 0.348 4.468 4.120 0.001 0.000 0.294 77 V C -1.985 173.963 176.094 -0.243 0.000 1.351 77 V CA -0.777 61.469 62.300 -0.089 0.000 0.999 77 V CB 2.132 33.940 31.823 -0.024 0.000 1.104 77 V HN -0.179 nan 8.190 nan 0.000 0.438 78 F N 5.230 125.174 119.950 -0.011 0.000 2.480 78 F HA 0.693 5.220 4.527 0.001 0.000 0.329 78 F C -0.008 175.784 175.800 -0.013 0.000 1.091 78 F CA -0.679 57.313 58.000 -0.014 0.000 0.972 78 F CB 2.016 40.998 39.000 -0.030 0.000 1.150 78 F HN 0.271 nan 8.300 nan 0.000 0.467 79 L N 5.194 126.512 121.223 0.158 0.000 2.276 79 L HA 0.483 4.824 4.340 0.001 0.000 0.286 79 L C -0.611 176.323 176.870 0.106 0.000 1.024 79 L CA -0.433 54.452 54.840 0.075 0.000 0.826 79 L CB 1.059 43.096 42.059 -0.036 0.000 1.211 79 L HN 0.502 nan 8.230 nan 0.000 0.422 80 I N 2.834 123.473 120.570 0.115 0.000 2.312 80 I HA 0.233 4.403 4.170 0.001 0.000 0.291 80 I C -0.158 176.025 176.117 0.111 0.000 1.031 80 I CA -0.169 61.183 61.300 0.087 0.000 1.293 80 I CB 1.022 39.114 38.000 0.152 0.000 1.403 80 I HN 0.623 nan 8.210 nan 0.000 0.484 81 C N 6.683 126.001 119.300 0.030 0.000 2.391 81 C HA 0.770 5.231 4.460 0.001 0.000 0.339 81 C C -0.208 174.896 174.990 0.191 0.000 1.205 81 C CA -0.648 58.403 59.018 0.055 0.000 1.937 81 C CB 0.733 28.449 27.740 -0.040 0.000 2.341 81 C HN 0.689 nan 8.230 nan 0.000 0.516 82 F N -0.272 119.735 119.950 0.095 0.000 2.631 82 F HA 0.689 5.216 4.527 0.001 0.000 0.308 82 F C -0.375 175.494 175.800 0.115 0.000 1.097 82 F CA -0.836 57.250 58.000 0.143 0.000 0.952 82 F CB 0.873 40.033 39.000 0.266 0.000 1.307 82 F HN 0.440 nan 8.300 nan 0.000 0.450 83 S N 2.281 118.054 115.700 0.122 0.000 2.528 83 S HA 0.315 4.785 4.470 0.001 0.000 0.277 83 S C 0.923 175.553 174.600 0.051 0.000 1.297 83 S CA -0.636 57.563 58.200 -0.003 0.000 1.052 83 S CB 0.427 63.668 63.200 0.068 0.000 0.917 83 S HN 0.817 nan 8.310 nan 0.000 0.492 84 L N 4.448 125.609 121.223 -0.103 0.000 2.353 84 L HA -0.047 4.294 4.340 0.001 0.000 0.220 84 L C 1.585 178.492 176.870 0.061 0.000 1.133 84 L CA 0.829 55.670 54.840 0.002 0.000 0.798 84 L CB -0.282 41.746 42.059 -0.052 0.000 0.922 84 L HN 0.786 nan 8.230 nan 0.000 0.445 85 V N -5.838 114.109 119.914 0.055 0.000 3.214 85 V HA 0.236 4.356 4.120 0.001 0.000 0.330 85 V C 0.529 176.674 176.094 0.086 0.000 1.403 85 V CA -0.274 62.059 62.300 0.056 0.000 1.143 85 V CB 0.514 32.354 31.823 0.029 0.000 1.098 85 V HN 0.162 nan 8.190 nan 0.000 0.463 86 S N 1.366 117.150 115.700 0.141 0.000 2.399 86 S HA 0.546 5.016 4.470 0.001 0.000 0.215 86 S C -1.651 173.084 174.600 0.225 0.000 1.456 86 S CA -0.951 57.349 58.200 0.165 0.000 1.199 86 S CB 1.514 64.817 63.200 0.171 0.000 1.063 86 S HN 0.273 nan 8.310 nan 0.000 0.476 87 P HA -0.126 nan 4.420 nan 0.000 0.217 87 P C 1.400 178.827 177.300 0.211 0.000 1.148 87 P CA 1.310 64.532 63.100 0.203 0.000 0.834 87 P CB 0.174 31.953 31.700 0.132 0.000 0.783 88 A N 0.044 122.962 122.820 0.165 0.000 1.877 88 A HA -0.206 4.114 4.320 0.001 0.000 0.216 88 A C 2.429 180.119 177.584 0.177 0.000 1.186 88 A CA 2.410 54.531 52.037 0.139 0.000 0.620 88 A CB -1.624 17.447 19.000 0.117 0.000 0.822 88 A HN 0.351 nan 8.150 nan 0.000 0.443 89 S N -1.401 114.446 115.700 0.245 0.000 2.402 89 S HA -0.141 4.329 4.470 0.001 0.000 0.229 89 S C 1.817 176.628 174.600 0.351 0.000 1.021 89 S CA 1.370 59.765 58.200 0.324 0.000 0.974 89 S CB -0.623 62.787 63.200 0.350 0.000 0.800 89 S HN 0.482 nan 8.310 nan 0.000 0.484 90 F N 2.682 122.681 119.950 0.081 0.000 2.084 90 F HA 0.086 4.614 4.527 0.001 0.000 0.296 90 F C 2.294 177.980 175.800 -0.190 0.000 1.111 90 F CA 1.651 59.476 58.000 -0.293 0.000 1.224 90 F CB -0.774 38.008 39.000 -0.364 0.000 0.991 90 F HN 0.232 nan 8.300 nan 0.000 0.471 91 E N -0.110 120.003 120.200 -0.145 0.000 2.130 91 E HA -0.253 4.097 4.350 0.001 0.000 0.196 91 E C 1.746 178.260 176.600 -0.145 0.000 0.998 91 E CA 1.296 57.571 56.400 -0.207 0.000 0.806 91 E CB -0.299 29.363 29.700 -0.064 0.000 0.738 91 E HN 0.395 nan 8.360 nan 0.000 0.459 92 N N 0.327 119.018 118.700 -0.016 0.000 2.520 92 N HA -0.087 4.653 4.740 0.001 0.000 0.185 92 N C 1.694 177.264 175.510 0.100 0.000 1.068 92 N CA 0.351 53.408 53.050 0.012 0.000 0.911 92 N CB 0.066 38.611 38.487 0.097 0.000 0.961 92 N HN 0.021 nan 8.380 nan 0.000 0.446 93 V N 1.078 121.063 119.914 0.118 0.000 2.287 93 V HA -0.213 3.907 4.120 0.001 0.000 0.248 93 V C 2.543 178.667 176.094 0.049 0.000 1.053 93 V CA 1.685 64.074 62.300 0.149 0.000 1.027 93 V CB -0.350 31.427 31.823 -0.077 0.000 0.646 93 V HN 0.341 nan 8.190 nan 0.000 0.447 94 R N -0.219 120.217 120.500 -0.107 0.000 2.112 94 R HA 0.041 4.382 4.340 0.001 0.000 0.216 94 R C 2.225 178.510 176.300 -0.026 0.000 1.080 94 R CA 1.210 57.271 56.100 -0.064 0.000 0.996 94 R CB -0.234 29.962 30.300 -0.173 0.000 0.902 94 R HN 0.458 nan 8.270 nan 0.000 0.449 95 A N 0.861 123.629 122.820 -0.088 0.000 1.968 95 A HA -0.115 4.205 4.320 0.001 0.000 0.217 95 A C 1.929 179.419 177.584 -0.157 0.000 1.169 95 A CA 1.411 53.384 52.037 -0.107 0.000 0.638 95 A CB -0.047 18.885 19.000 -0.114 0.000 0.812 95 A HN 0.347 nan 8.150 nan 0.000 0.446 96 K N -2.666 117.593 120.400 -0.236 0.000 2.418 96 K HA 0.090 4.410 4.320 0.001 0.000 0.208 96 K C 1.661 178.045 176.600 -0.360 0.000 1.261 96 K CA 0.107 56.130 56.287 -0.441 0.000 0.874 96 K CB -0.222 31.779 32.500 -0.832 0.000 1.451 96 K HN 0.427 nan 8.250 nan 0.000 0.466 97 W N 0.312 121.642 121.300 0.050 0.000 2.407 97 W HA -0.088 4.572 4.660 0.001 0.000 0.305 97 W C 2.121 178.656 176.519 0.026 0.000 1.196 97 W CA 0.687 58.065 57.345 0.056 0.000 1.311 97 W CB -0.479 29.033 29.460 0.086 0.000 1.135 97 W HN 0.207 nan 8.180 nan 0.000 0.514 98 Y N 2.105 122.474 120.300 0.116 0.000 2.070 98 Y HA -0.187 4.363 4.550 0.001 0.000 0.280 98 Y C -0.726 175.146 175.900 -0.046 0.000 1.148 98 Y CA 1.519 59.618 58.100 -0.001 0.000 1.125 98 Y CB -2.027 36.417 38.460 -0.026 0.000 0.975 98 Y HN -0.212 nan 8.280 nan 0.000 0.492 99 P HA -0.203 nan 4.420 nan 0.000 0.215 99 P C 1.418 178.612 177.300 -0.175 0.000 1.153 99 P CA 2.468 65.377 63.100 -0.319 0.000 0.853 99 P CB -0.149 31.436 31.700 -0.191 0.000 0.788 100 E N -0.360 119.802 120.200 -0.063 0.000 2.031 100 E HA -0.157 4.194 4.350 0.001 0.000 0.193 100 E C 1.890 178.567 176.600 0.129 0.000 0.994 100 E CA 1.299 57.759 56.400 0.100 0.000 0.800 100 E CB -0.539 29.274 29.700 0.189 0.000 0.752 100 E HN -0.115 nan 8.360 nan 0.000 0.447 101 V N 1.311 121.159 119.914 -0.111 0.000 2.287 101 V HA -0.253 3.867 4.120 0.001 0.000 0.248 101 V C 2.571 178.440 176.094 -0.376 0.000 1.053 101 V CA 1.919 63.911 62.300 -0.513 0.000 1.027 101 V CB -0.517 30.820 31.823 -0.809 0.000 0.646 101 V HN 0.282 nan 8.190 nan 0.000 0.447 102 R N -0.869 119.436 120.500 -0.324 0.000 2.148 102 R HA -0.129 4.212 4.340 0.001 0.000 0.223 102 R C 2.176 178.342 176.300 -0.223 0.000 1.088 102 R CA 1.365 57.279 56.100 -0.311 0.000 0.985 102 R CB -0.803 29.220 30.300 -0.462 0.000 0.880 102 R HN 0.701 nan 8.270 nan 0.000 0.451 103 H N -0.021 118.894 119.070 -0.258 0.000 2.352 103 H HA -0.121 4.436 4.556 0.001 0.000 0.299 103 H C 1.370 176.505 175.328 -0.322 0.000 1.097 103 H CA 2.184 58.057 56.048 -0.291 0.000 1.311 103 H CB 0.058 29.622 29.762 -0.329 0.000 1.377 103 H HN 0.313 nan 8.280 nan 0.000 0.504 104 H N -2.417 116.604 119.070 -0.083 0.000 2.486 104 H HA 0.283 4.840 4.556 0.001 0.000 0.287 104 H C 0.328 175.616 175.328 -0.068 0.000 1.010 104 H CA 0.859 56.882 56.048 -0.042 0.000 1.324 104 H CB 0.622 30.525 29.762 0.235 0.000 1.446 104 H HN 0.179 nan 8.280 nan 0.000 0.537 105 C N 1.903 121.191 119.300 -0.020 0.000 3.188 105 C HA 0.217 4.677 4.460 0.001 0.000 0.230 105 C C -1.530 173.388 174.990 -0.120 0.000 1.239 105 C CA -1.317 57.691 59.018 -0.017 0.000 1.494 105 C CB 0.957 28.745 27.740 0.081 0.000 1.798 105 C HN 0.348 nan 8.230 nan 0.000 0.458 106 P HA -0.136 nan 4.420 nan 0.000 0.218 106 P C 0.927 177.934 177.300 -0.488 0.000 1.148 106 P CA 1.672 64.525 63.100 -0.411 0.000 0.822 106 P CB 0.065 31.419 31.700 -0.578 0.000 0.784 107 H N -3.522 115.553 119.070 0.009 0.000 3.058 107 H HA 0.227 4.784 4.556 0.001 0.000 0.266 107 H C 0.135 175.495 175.328 0.053 0.000 1.135 107 H CA 0.169 56.233 56.048 0.027 0.000 1.174 107 H CB -0.052 29.722 29.762 0.019 0.000 1.581 107 H HN 0.024 nan 8.280 nan 0.000 0.553 108 T N 5.538 120.186 114.554 0.156 0.000 2.888 108 T HA 0.113 4.463 4.350 0.001 0.000 0.301 108 T C -2.184 172.627 174.700 0.185 0.000 1.001 108 T CA -0.991 61.217 62.100 0.181 0.000 1.147 108 T CB 1.290 70.327 68.868 0.282 0.000 0.931 108 T HN 0.144 nan 8.240 nan 0.000 0.541 109 P HA 0.268 nan 4.420 nan 0.000 0.268 109 P C -0.627 176.780 177.300 0.178 0.000 1.205 109 P CA -0.123 63.057 63.100 0.134 0.000 0.771 109 P CB 0.540 32.295 31.700 0.092 0.000 0.858 110 I N 2.828 123.486 120.570 0.148 0.000 2.433 110 I HA 0.275 4.446 4.170 0.001 0.000 0.292 110 I C -0.166 176.017 176.117 0.109 0.000 1.001 110 I CA -1.013 60.382 61.300 0.158 0.000 1.119 110 I CB 1.517 39.598 38.000 0.135 0.000 1.289 110 I HN 0.081 nan 8.210 nan 0.000 0.438 111 L N 6.626 127.907 121.223 0.097 0.000 2.307 111 L HA 0.419 4.759 4.340 0.001 0.000 0.284 111 L C -0.530 176.396 176.870 0.094 0.000 1.023 111 L CA -0.442 54.436 54.840 0.064 0.000 0.810 111 L CB 1.502 43.557 42.059 -0.007 0.000 1.231 111 L HN 0.390 nan 8.230 nan 0.000 0.423 112 L N 4.893 126.207 121.223 0.152 0.000 2.260 112 L HA 0.541 4.882 4.340 0.001 0.000 0.289 112 L C -0.686 176.330 176.870 0.242 0.000 1.057 112 L CA 0.020 55.017 54.840 0.262 0.000 0.811 112 L CB 1.133 43.409 42.059 0.361 0.000 1.184 112 L HN 0.322 nan 8.230 nan 0.000 0.429 113 V N 5.106 125.104 119.914 0.140 0.000 2.357 113 V HA 0.578 4.698 4.120 0.001 0.000 0.284 113 V C 0.725 176.685 176.094 -0.222 0.000 1.018 113 V CA -0.541 61.714 62.300 -0.075 0.000 0.841 113 V CB 1.221 32.955 31.823 -0.147 0.000 0.991 113 V HN 0.891 nan 8.190 nan 0.000 0.437 114 G N 3.190 111.759 108.800 -0.385 0.000 2.333 114 G HA2 0.521 4.481 3.960 0.001 0.000 0.290 114 G HA3 0.521 4.481 3.960 0.001 0.000 0.290 114 G C 0.230 174.844 174.900 -0.477 0.000 1.150 114 G CA 0.006 44.614 45.100 -0.820 0.000 0.895 114 G HN 0.768 nan 8.290 nan 0.000 0.444 115 T N -0.552 113.734 114.554 -0.448 0.000 2.936 115 T HA 0.522 4.873 4.350 0.001 0.000 0.282 115 T C 0.311 174.924 174.700 -0.145 0.000 1.003 115 T CA -0.765 61.206 62.100 -0.215 0.000 1.005 115 T CB 1.304 70.089 68.868 -0.139 0.000 1.097 115 T HN 0.665 nan 8.240 nan 0.000 0.532 116 K N -0.003 120.352 120.400 -0.075 0.000 3.161 116 K HA -0.137 4.184 4.320 0.001 0.000 0.270 116 K C 0.597 177.165 176.600 -0.053 0.000 1.115 116 K CA 0.389 56.648 56.287 -0.046 0.000 0.789 116 K CB -1.708 30.773 32.500 -0.032 0.000 1.256 116 K HN 0.514 nan 8.250 nan 0.000 0.492 117 L N 2.053 123.240 121.223 -0.061 0.000 2.127 117 L HA -0.189 4.151 4.340 0.001 0.000 0.211 117 L C 2.218 179.064 176.870 -0.040 0.000 1.089 117 L CA 2.555 57.365 54.840 -0.050 0.000 0.757 117 L CB -0.308 41.719 42.059 -0.053 0.000 0.899 117 L HN 0.442 nan 8.230 nan 0.000 0.434 118 D N -0.916 119.456 120.400 -0.047 0.000 2.263 118 D HA -0.245 4.395 4.640 0.001 0.000 0.208 118 D C 1.849 178.125 176.300 -0.040 0.000 0.971 118 D CA 1.189 55.159 54.000 -0.049 0.000 0.867 118 D CB -0.339 40.418 40.800 -0.072 0.000 0.929 118 D HN 0.481 nan 8.370 nan 0.000 0.492 119 L N -0.210 120.993 121.223 -0.033 0.000 2.592 119 L HA 0.172 4.512 4.340 0.001 0.000 0.227 119 L C 2.674 179.536 176.870 -0.012 0.000 1.127 119 L CA -0.178 54.648 54.840 -0.022 0.000 0.884 119 L CB -0.148 41.901 42.059 -0.017 0.000 1.065 119 L HN -0.079 nan 8.230 nan 0.000 0.457 120 R N 0.585 121.077 120.500 -0.012 0.000 2.115 120 R HA -0.116 4.224 4.340 0.001 0.000 0.230 120 R C 1.098 177.397 176.300 -0.002 0.000 1.111 120 R CA 1.375 57.474 56.100 -0.003 0.000 0.976 120 R CB 0.150 30.451 30.300 0.001 0.000 0.870 120 R HN 0.320 nan 8.270 nan 0.000 0.445 121 D N -0.005 120.391 120.400 -0.007 0.000 2.340 121 D HA -0.042 4.598 4.640 0.001 0.000 0.217 121 D C -0.566 175.729 176.300 -0.008 0.000 1.081 121 D CA 0.101 54.097 54.000 -0.006 0.000 0.842 121 D CB 0.111 40.906 40.800 -0.009 0.000 0.934 121 D HN 0.256 nan 8.370 nan 0.000 0.511 122 D N 0.843 121.237 120.400 -0.009 0.000 2.371 122 D HA 0.128 4.768 4.640 0.001 0.000 0.256 122 D C 1.459 177.757 176.300 -0.002 0.000 1.193 122 D CA 0.103 54.098 54.000 -0.008 0.000 0.881 122 D CB 1.040 41.834 40.800 -0.010 0.000 1.143 122 D HN -0.032 nan 8.370 nan 0.000 0.473 123 K N 3.165 123.564 120.400 -0.002 0.000 2.026 123 K HA -0.185 4.135 4.320 0.001 0.000 0.208 123 K C 1.574 178.176 176.600 0.004 0.000 1.048 123 K CA 1.991 58.278 56.287 0.001 0.000 0.929 123 K CB -0.846 31.654 32.500 0.000 0.000 0.713 123 K HN 0.610 nan 8.250 nan 0.000 0.439 124 D N -0.057 120.345 120.400 0.004 0.000 2.144 124 D HA -0.084 4.556 4.640 0.001 0.000 0.199 124 D C 2.072 178.378 176.300 0.010 0.000 0.984 124 D CA 1.855 55.859 54.000 0.007 0.000 0.834 124 D CB -0.511 40.293 40.800 0.007 0.000 0.955 124 D HN 0.510 nan 8.370 nan 0.000 0.465 125 T N 0.738 115.297 114.554 0.009 0.000 2.777 125 T HA -0.056 4.294 4.350 0.001 0.000 0.266 125 T C 2.205 176.914 174.700 0.014 0.000 1.040 125 T CA 0.521 62.628 62.100 0.012 0.000 1.141 125 T CB -0.229 68.645 68.868 0.009 0.000 0.868 125 T HN 0.150 nan 8.240 nan 0.000 0.444 126 I N 0.928 121.505 120.570 0.011 0.000 2.264 126 I HA -0.188 3.982 4.170 0.001 0.000 0.248 126 I C 2.635 178.760 176.117 0.013 0.000 1.111 126 I CA 1.451 62.758 61.300 0.011 0.000 1.382 126 I CB -0.315 37.690 38.000 0.008 0.000 1.060 126 I HN 0.329 nan 8.210 nan 0.000 0.418 127 E N 0.364 120.571 120.200 0.012 0.000 2.072 127 E HA -0.153 4.198 4.350 0.001 0.000 0.190 127 E C 2.348 178.958 176.600 0.016 0.000 0.982 127 E CA 0.745 57.153 56.400 0.013 0.000 0.803 127 E CB -0.009 29.698 29.700 0.011 0.000 0.755 127 E HN 0.405 nan 8.360 nan 0.000 0.453 128 R N 0.457 120.968 120.500 0.018 0.000 2.096 128 R HA -0.109 4.232 4.340 0.001 0.000 0.235 128 R C 2.416 178.731 176.300 0.024 0.000 1.127 128 R CA 0.860 56.973 56.100 0.022 0.000 0.968 128 R CB -0.308 30.006 30.300 0.024 0.000 0.861 128 R HN 0.191 nan 8.270 nan 0.000 0.440 129 L N 0.120 121.358 121.223 0.025 0.000 2.027 129 L HA -0.132 4.208 4.340 0.001 0.000 0.206 129 L C 2.803 179.688 176.870 0.024 0.000 1.074 129 L CA 1.205 56.061 54.840 0.028 0.000 0.745 129 L CB -0.382 41.694 42.059 0.028 0.000 0.898 129 L HN 0.143 nan 8.230 nan 0.000 0.433 130 R N 0.276 120.788 120.500 0.020 0.000 2.105 130 R HA -0.211 4.129 4.340 0.001 0.000 0.239 130 R C 1.741 178.051 176.300 0.017 0.000 1.135 130 R CA 1.896 58.006 56.100 0.017 0.000 0.967 130 R CB -0.204 30.104 30.300 0.014 0.000 0.861 130 R HN 0.313 nan 8.270 nan 0.000 0.442 131 D N -0.078 120.332 120.400 0.018 0.000 2.221 131 D HA -0.104 4.536 4.640 0.001 0.000 0.204 131 D C 1.091 177.402 176.300 0.019 0.000 0.982 131 D CA 1.077 55.087 54.000 0.017 0.000 0.857 131 D CB 0.127 40.938 40.800 0.018 0.000 0.934 131 D HN 0.094 nan 8.370 nan 0.000 0.475 132 K N 0.129 120.542 120.400 0.022 0.000 2.437 132 K HA 0.141 4.462 4.320 0.001 0.000 0.205 132 K C 0.470 177.083 176.600 0.023 0.000 1.026 132 K CA -0.334 55.967 56.287 0.024 0.000 1.153 132 K CB -0.068 32.449 32.500 0.029 0.000 0.863 132 K HN 0.263 nan 8.250 nan 0.000 0.502 133 K N 0.288 120.700 120.400 0.020 0.000 3.016 133 K HA -0.208 4.112 4.320 0.001 0.000 0.262 133 K C -0.129 176.484 176.600 0.022 0.000 1.043 133 K CA 0.535 56.833 56.287 0.019 0.000 0.761 133 K CB -1.829 30.681 32.500 0.016 0.000 1.230 133 K HN 0.320 nan 8.250 nan 0.000 0.485 134 L N -0.567 120.670 121.223 0.025 0.000 2.304 134 L HA 0.817 5.157 4.340 0.001 0.000 0.268 134 L C 0.166 177.050 176.870 0.024 0.000 1.010 134 L CA -0.863 53.994 54.840 0.029 0.000 0.813 134 L CB 1.870 43.952 42.059 0.038 0.000 1.315 134 L HN 0.162 nan 8.230 nan 0.000 0.445 135 A N 0.675 123.509 122.820 0.022 0.000 2.594 135 A HA 0.843 5.164 4.320 0.001 0.000 0.291 135 A C -2.797 174.795 177.584 0.012 0.000 1.105 135 A CA -1.386 50.660 52.037 0.016 0.000 0.694 135 A CB 1.382 20.388 19.000 0.011 0.000 1.291 135 A HN 0.396 nan 8.150 nan 0.000 0.410 136 P HA 0.243 nan 4.420 nan 0.000 0.270 136 P C -0.427 176.860 177.300 -0.022 0.000 1.223 136 P CA -0.217 62.887 63.100 0.007 0.000 0.785 136 P CB 0.247 31.954 31.700 0.011 0.000 0.923 137 I N 1.350 121.891 120.570 -0.049 0.000 2.556 137 I HA 0.059 4.230 4.170 0.001 0.000 0.284 137 I C 1.304 177.381 176.117 -0.067 0.000 1.114 137 I CA 0.350 61.550 61.300 -0.168 0.000 1.418 137 I CB -0.259 37.536 38.000 -0.341 0.000 1.394 137 I HN 0.415 nan 8.210 nan 0.000 0.552 138 T N 3.004 117.514 114.554 -0.073 0.000 2.902 138 T HA 0.210 4.561 4.350 0.001 0.000 0.280 138 T C 1.097 175.837 174.700 0.067 0.000 0.992 138 T CA -0.348 61.767 62.100 0.024 0.000 1.015 138 T CB 1.116 70.000 68.868 0.026 0.000 1.044 138 T HN 0.528 nan 8.240 nan 0.000 0.520 139 Y N 2.409 122.748 120.300 0.066 0.000 2.128 139 Y HA 0.032 4.582 4.550 0.001 0.000 0.284 139 Y C -0.909 175.017 175.900 0.044 0.000 1.154 139 Y CA 1.693 59.882 58.100 0.148 0.000 1.149 139 Y CB -1.415 37.134 38.460 0.149 0.000 0.976 139 Y HN 0.528 nan 8.280 nan 0.000 0.505 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 1.147 178.353 177.300 -0.156 0.000 1.150 140 P CA 2.102 65.168 63.100 -0.055 0.000 0.837 140 P CB -0.086 31.636 31.700 0.036 0.000 0.786 141 Q N -0.991 118.729 119.800 -0.134 0.000 2.079 141 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 141 Q C 2.396 178.290 176.000 -0.178 0.000 0.974 141 Q CA 1.638 57.370 55.803 -0.118 0.000 0.840 141 Q CB -0.962 27.694 28.738 -0.137 0.000 0.898 141 Q HN 0.267 nan 8.270 nan 0.000 0.430 142 G N 0.817 109.356 108.800 -0.434 0.000 2.404 142 G HA2 -0.244 3.716 3.960 0.001 0.000 0.215 142 G HA3 -0.244 3.716 3.960 0.001 0.000 0.215 142 G C 1.349 175.599 174.900 -1.084 0.000 1.174 142 G CA 0.465 45.082 45.100 -0.805 0.000 0.780 142 G HN 0.209 nan 8.290 nan 0.000 0.537 143 L N 1.415 122.019 121.223 -1.032 0.000 2.042 143 L HA 0.076 4.416 4.340 0.001 0.000 0.210 143 L C 3.122 179.801 176.870 -0.318 0.000 1.076 143 L CA 2.108 56.578 54.840 -0.617 0.000 0.749 143 L CB -0.676 41.102 42.059 -0.468 0.000 0.893 143 L HN 0.251 nan 8.230 nan 0.000 0.432 144 A N -1.228 121.447 122.820 -0.242 0.000 1.933 144 A HA -0.269 4.052 4.320 0.001 0.000 0.218 144 A C 2.302 179.791 177.584 -0.158 0.000 1.175 144 A CA 2.129 54.078 52.037 -0.147 0.000 0.628 144 A CB -0.666 18.276 19.000 -0.097 0.000 0.814 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 M N 0.213 119.709 119.600 -0.173 0.000 2.175 145 M HA 0.025 4.506 4.480 0.001 0.000 0.264 145 M C 2.090 178.259 176.300 -0.219 0.000 1.063 145 M CA 1.539 56.703 55.300 -0.227 0.000 1.119 145 M CB -0.656 31.782 32.600 -0.270 0.000 1.377 145 M HN 0.368 nan 8.290 nan 0.000 0.415 146 A N 0.228 122.935 122.820 -0.189 0.000 1.877 146 A HA -0.186 4.134 4.320 0.001 0.000 0.216 146 A C 2.284 179.798 177.584 -0.116 0.000 1.186 146 A CA 1.966 53.938 52.037 -0.108 0.000 0.620 146 A CB -0.658 18.315 19.000 -0.045 0.000 0.822 146 A HN 0.585 nan 8.150 nan 0.000 0.443 147 R N -0.795 119.636 120.500 -0.116 0.000 2.096 147 R HA -0.159 4.181 4.340 0.001 0.000 0.235 147 R C 2.256 178.480 176.300 -0.126 0.000 1.127 147 R CA 1.538 57.581 56.100 -0.095 0.000 0.968 147 R CB -0.279 29.976 30.300 -0.076 0.000 0.861 147 R HN 0.728 nan 8.270 nan 0.000 0.440 148 E N 1.465 121.564 120.200 -0.168 0.000 2.058 148 E HA -0.190 4.160 4.350 0.001 0.000 0.194 148 E C 1.678 178.085 176.600 -0.321 0.000 0.997 148 E CA 1.563 57.839 56.400 -0.206 0.000 0.801 148 E CB -0.094 29.470 29.700 -0.226 0.000 0.746 148 E HN 0.541 nan 8.360 nan 0.000 0.450 149 I N -3.538 116.763 120.570 -0.448 0.000 3.793 149 I HA 0.379 4.549 4.170 0.001 0.000 0.315 149 I C 1.071 176.930 176.117 -0.430 0.000 1.275 149 I CA 0.463 61.248 61.300 -0.858 0.000 1.214 149 I CB -0.097 37.308 38.000 -0.992 0.000 1.018 149 I HN 0.213 nan 8.210 nan 0.000 0.439 150 G N 1.975 110.661 108.800 -0.190 0.000 2.225 150 G HA2 -0.284 3.677 3.960 0.001 0.000 0.264 150 G HA3 -0.284 3.677 3.960 0.001 0.000 0.264 150 G C 0.161 175.058 174.900 -0.005 0.000 1.060 150 G CA 0.501 45.572 45.100 -0.048 0.000 0.833 150 G HN 0.581 nan 8.290 nan 0.000 0.498 151 S N -1.423 114.263 115.700 -0.023 0.000 2.580 151 S HA 0.484 4.954 4.470 0.001 0.000 0.274 151 S C 1.851 176.476 174.600 0.041 0.000 1.329 151 S CA 0.185 58.401 58.200 0.026 0.000 1.036 151 S CB 1.434 64.654 63.200 0.034 0.000 0.919 151 S HN 1.527 nan 8.310 nan 0.000 0.515 152 V N 1.078 121.026 119.914 0.056 0.000 2.951 152 V HA 0.488 4.608 4.120 0.001 0.000 0.255 152 V C 0.358 176.486 176.094 0.056 0.000 1.088 152 V CA 0.800 63.131 62.300 0.052 0.000 1.109 152 V CB -0.710 31.143 31.823 0.050 0.000 0.724 152 V HN 0.637 nan 8.190 nan 0.000 0.471 153 K N -0.670 119.772 120.400 0.069 0.000 2.572 153 K HA 0.485 4.805 4.320 0.001 0.000 0.263 153 K C -1.903 174.779 176.600 0.136 0.000 0.932 153 K CA -0.524 55.813 56.287 0.083 0.000 0.838 153 K CB 2.055 34.580 32.500 0.042 0.000 1.366 153 K HN 0.193 nan 8.250 nan 0.000 0.425 154 Y N 4.127 124.442 120.300 0.025 0.000 2.352 154 Y HA 0.725 5.276 4.550 0.001 0.000 0.339 154 Y C -1.576 174.360 175.900 0.061 0.000 0.992 154 Y CA -0.846 57.270 58.100 0.026 0.000 1.100 154 Y CB 0.803 39.239 38.460 -0.040 0.000 1.192 154 Y HN 0.479 nan 8.280 nan 0.000 0.458 155 L N 5.593 126.443 121.223 -0.622 0.000 2.409 155 L HA 0.531 4.872 4.340 0.001 0.000 0.262 155 L C -1.049 175.426 176.870 -0.659 0.000 0.992 155 L CA -0.888 53.641 54.840 -0.518 0.000 0.817 155 L CB 2.714 44.618 42.059 -0.258 0.000 1.350 155 L HN 0.587 nan 8.230 nan 0.000 0.411 156 E N 1.431 121.379 120.200 -0.420 0.000 2.212 156 E HA 0.657 5.007 4.350 0.001 0.000 0.268 156 E C -1.226 175.271 176.600 -0.172 0.000 0.902 156 E CA -0.648 55.584 56.400 -0.280 0.000 0.779 156 E CB 2.587 32.207 29.700 -0.134 0.000 1.172 156 E HN 0.676 nan 8.360 nan 0.000 0.409 157 C N -0.195 119.016 119.300 -0.147 0.000 3.311 157 C HA 0.750 5.211 4.460 0.001 0.000 0.325 157 C C -0.722 174.228 174.990 -0.065 0.000 1.352 157 C CA -0.910 58.053 59.018 -0.091 0.000 1.308 157 C CB 1.349 29.041 27.740 -0.081 0.000 1.619 157 C HN 0.609 nan 8.230 nan 0.000 0.469 158 S N 0.325 116.004 115.700 -0.034 0.000 2.530 158 S HA 0.635 5.106 4.470 0.001 0.000 0.322 158 S C 0.857 175.473 174.600 0.027 0.000 1.085 158 S CA 0.279 58.468 58.200 -0.018 0.000 1.096 158 S CB 1.245 64.418 63.200 -0.044 0.000 0.988 158 S HN 1.916 nan 8.310 nan 0.000 0.466 159 A N 4.762 127.634 122.820 0.087 0.000 2.019 159 A HA 0.010 4.330 4.320 0.001 0.000 0.219 159 A C 1.822 179.510 177.584 0.174 0.000 1.164 159 A CA 1.229 53.376 52.037 0.184 0.000 0.644 159 A CB -0.534 18.627 19.000 0.268 0.000 0.805 159 A HN 0.818 nan 8.150 nan 0.000 0.449 160 L N 0.147 121.347 121.223 -0.039 0.000 2.023 160 L HA -0.082 4.258 4.340 0.001 0.000 0.205 160 L C 2.637 179.373 176.870 -0.224 0.000 1.073 160 L CA 2.833 57.411 54.840 -0.437 0.000 0.745 160 L CB -0.652 41.032 42.059 -0.624 0.000 0.900 160 L HN 0.496 nan 8.230 nan 0.000 0.435 161 T N -4.602 109.877 114.554 -0.126 0.000 3.057 161 T HA 0.045 4.395 4.350 0.001 0.000 0.254 161 T C 1.013 175.696 174.700 -0.029 0.000 1.094 161 T CA 0.521 62.574 62.100 -0.079 0.000 1.088 161 T CB -0.029 68.799 68.868 -0.068 0.000 0.934 161 T HN 0.555 nan 8.240 nan 0.000 0.497 162 Q N -0.500 119.300 119.800 0.001 0.000 2.374 162 Q HA -0.192 4.149 4.340 0.001 0.000 0.218 162 Q C 0.356 176.373 176.000 0.029 0.000 0.691 162 Q CA 0.604 56.431 55.803 0.040 0.000 1.340 162 Q CB -1.564 27.203 28.738 0.048 0.000 1.498 162 Q HN 0.673 nan 8.270 nan 0.000 0.739 163 R N 0.587 121.088 120.500 0.001 0.000 2.458 163 R HA 0.201 4.541 4.340 0.001 0.000 0.303 163 R C 1.348 177.641 176.300 -0.011 0.000 1.013 163 R CA 1.535 57.630 56.100 -0.009 0.000 1.026 163 R CB -0.057 30.228 30.300 -0.025 0.000 0.948 163 R HN 0.394 nan 8.270 nan 0.000 0.417 164 G N 3.619 112.414 108.800 -0.009 0.000 2.189 164 G HA2 -0.345 3.616 3.960 0.001 0.000 0.267 164 G HA3 -0.345 3.616 3.960 0.001 0.000 0.267 164 G C 0.489 175.384 174.900 -0.009 0.000 0.975 164 G CA 0.423 45.508 45.100 -0.024 0.000 0.644 164 G HN 0.585 nan 8.290 nan 0.000 0.537 165 L N 1.013 122.262 121.223 0.043 0.000 1.976 165 L HA 0.200 4.540 4.340 0.001 0.000 0.209 165 L C 2.708 179.683 176.870 0.175 0.000 1.071 165 L CA 3.184 58.092 54.840 0.113 0.000 0.746 165 L CB -0.620 41.544 42.059 0.175 0.000 0.890 165 L HN 0.368 nan 8.230 nan 0.000 0.432 166 K N -1.515 119.008 120.400 0.205 0.000 2.152 166 K HA -0.185 4.135 4.320 0.001 0.000 0.206 166 K C 1.758 178.435 176.600 0.128 0.000 1.048 166 K CA 1.920 58.356 56.287 0.248 0.000 0.933 166 K CB -0.166 32.466 32.500 0.219 0.000 0.721 166 K HN 0.435 nan 8.250 nan 0.000 0.447 167 T N 0.396 114.981 114.554 0.051 0.000 2.867 167 T HA -0.096 4.255 4.350 0.001 0.000 0.268 167 T C 1.802 176.458 174.700 -0.073 0.000 1.057 167 T CA 1.196 63.295 62.100 -0.002 0.000 1.136 167 T CB -0.093 68.764 68.868 -0.019 0.000 0.874 167 T HN 0.005 nan 8.240 nan 0.000 0.466 168 V N 0.811 120.629 119.914 -0.159 0.000 2.287 168 V HA -0.146 3.974 4.120 0.001 0.000 0.248 168 V C 2.067 177.873 176.094 -0.480 0.000 1.053 168 V CA 1.739 63.820 62.300 -0.365 0.000 1.027 168 V CB -0.693 30.789 31.823 -0.568 0.000 0.646 168 V HN 0.434 nan 8.190 nan 0.000 0.447 169 F N 0.107 119.888 119.950 -0.282 0.000 2.234 169 F HA -0.041 4.487 4.527 0.001 0.000 0.296 169 F C 2.233 177.961 175.800 -0.121 0.000 1.089 169 F CA 1.172 58.986 58.000 -0.311 0.000 1.343 169 F CB -0.602 37.912 39.000 -0.811 0.000 1.040 169 F HN 0.173 nan 8.300 nan 0.000 0.498 170 D N 0.340 120.791 120.400 0.085 0.000 2.104 170 D HA -0.154 4.486 4.640 0.001 0.000 0.194 170 D C 2.141 178.459 176.300 0.031 0.000 0.994 170 D CA 1.284 55.330 54.000 0.076 0.000 0.830 170 D CB -0.352 40.490 40.800 0.070 0.000 0.959 170 D HN 0.181 nan 8.370 nan 0.000 0.452 171 E N 0.497 120.689 120.200 -0.013 0.000 2.110 171 E HA -0.087 4.263 4.350 0.001 0.000 0.193 171 E C 2.076 178.661 176.600 -0.025 0.000 0.988 171 E CA 0.793 57.180 56.400 -0.022 0.000 0.804 171 E CB -0.276 29.397 29.700 -0.045 0.000 0.745 171 E HN 0.234 nan 8.360 nan 0.000 0.458 172 A N 0.967 123.752 122.820 -0.058 0.000 1.933 172 A HA -0.140 4.181 4.320 0.001 0.000 0.218 172 A C 2.312 179.907 177.584 0.017 0.000 1.175 172 A CA 1.071 53.084 52.037 -0.040 0.000 0.628 172 A CB -0.555 18.391 19.000 -0.092 0.000 0.814 172 A HN 0.169 nan 8.150 nan 0.000 0.444 173 I N -1.024 119.573 120.570 0.046 0.000 2.286 173 I HA -0.197 3.973 4.170 0.001 0.000 0.245 173 I C 2.645 178.789 176.117 0.045 0.000 1.104 173 I CA 0.871 62.208 61.300 0.062 0.000 1.397 173 I CB -0.247 37.806 38.000 0.088 0.000 1.072 173 I HN 0.195 nan 8.210 nan 0.000 0.417 174 R N 0.856 121.378 120.500 0.037 0.000 2.120 174 R HA -0.085 4.255 4.340 0.001 0.000 0.234 174 R C 2.290 178.607 176.300 0.028 0.000 1.123 174 R CA 1.414 57.533 56.100 0.031 0.000 0.975 174 R CB -0.705 29.612 30.300 0.028 0.000 0.866 174 R HN 0.368 nan 8.270 nan 0.000 0.446 175 A N 0.565 123.400 122.820 0.025 0.000 2.070 175 A HA -0.079 4.242 4.320 0.001 0.000 0.220 175 A C 2.259 179.862 177.584 0.031 0.000 1.159 175 A CA 1.237 53.291 52.037 0.028 0.000 0.656 175 A CB -0.138 18.878 19.000 0.027 0.000 0.800 175 A HN 0.117 nan 8.150 nan 0.000 0.453 176 V N -0.738 119.194 119.914 0.030 0.000 2.825 176 V HA 0.153 4.274 4.120 0.001 0.000 0.246 176 V C 1.088 177.199 176.094 0.029 0.000 1.068 176 V CA 0.651 62.968 62.300 0.029 0.000 1.088 176 V CB -0.490 31.350 31.823 0.029 0.000 0.733 176 V HN 0.401 nan 8.190 nan 0.000 0.468 177 L N 0.000 121.241 121.223 0.030 0.000 2.949 177 L HA 0.000 4.340 4.340 0.001 0.000 0.249 177 L CA 0.000 54.857 54.840 0.029 0.000 0.813 177 L CB 0.000 42.079 42.059 0.033 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502