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 2ohv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTRPIGFLD SGVGGLTVVC ELIRQLPHEK IVYIGDSARA XXXXXPKKQI DATA SEQUENCE KEYTWELVNF LLTQNVKMIV FACNTATAVA WEEVKAALDI PVLGVVLPGA DATA SEQUENCE SAAIKSTTKG QVGVIGTPMT VASDIYRKKI QLLAPSIQVR SLACPKFVPI DATA SEQUENCE VESNEMCSSI AKKIVYDSLA PLVGKIDTLV LGCTHYPLLR PIIQNVMGPS DATA SEQUENCE VKLIDSGAEC VRDISVLLNY FDINGNYHQX AVEHRFFTTA NPEIFQEIAS DATA SEQUENCE IWLKQKINVE HVTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 2.936 123.368 120.400 0.054 0.000 2.426 2 D HA 0.097 4.737 4.640 -0.000 0.000 0.261 2 D C 0.331 176.666 176.300 0.057 0.000 1.245 2 D CA 0.871 54.901 54.000 0.050 0.000 0.917 2 D CB 1.453 42.283 40.800 0.051 0.000 1.123 2 D HN 0.326 nan 8.370 nan 0.000 0.508 3 T N 3.751 118.334 114.554 0.048 0.000 3.086 3 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 3 T C 0.901 175.628 174.700 0.044 0.000 1.074 3 T CA -0.205 61.925 62.100 0.051 0.000 0.988 3 T CB 0.147 69.041 68.868 0.045 0.000 0.988 3 T HN 0.291 nan 8.240 nan 0.000 0.530 4 R N 2.826 123.347 120.500 0.034 0.000 2.623 4 R HA 0.184 4.524 4.340 -0.000 0.000 0.271 4 R C -2.387 173.933 176.300 0.034 0.000 1.043 4 R CA -1.082 55.033 56.100 0.024 0.000 1.083 4 R CB 0.220 30.526 30.300 0.009 0.000 0.974 4 R HN 0.303 nan 8.270 nan 0.000 0.436 5 P HA 0.136 nan 4.420 nan 0.000 0.279 5 P C -0.443 176.879 177.300 0.036 0.000 1.252 5 P CA -0.185 62.952 63.100 0.061 0.000 0.811 5 P CB 0.810 32.559 31.700 0.081 0.000 1.035 6 I N 0.856 121.460 120.570 0.057 0.000 2.342 6 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 6 I C 1.253 177.352 176.117 -0.030 0.000 1.010 6 I CA -0.288 60.996 61.300 -0.026 0.000 1.308 6 I CB 1.019 39.003 38.000 -0.027 0.000 1.400 6 I HN 0.349 nan 8.210 nan 0.000 0.488 7 G N 5.836 114.555 108.800 -0.137 0.000 2.377 7 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 7 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 7 G C -1.095 173.655 174.900 -0.251 0.000 1.150 7 G CA -0.223 44.835 45.100 -0.070 0.000 0.847 7 G HN 0.377 nan 8.290 nan 0.000 0.501 8 F N 1.570 121.524 119.950 0.007 0.000 2.460 8 F HA 0.347 4.873 4.527 -0.000 0.000 0.341 8 F C -0.068 175.580 175.800 -0.254 0.000 1.130 8 F CA -0.975 57.001 58.000 -0.040 0.000 0.962 8 F CB 2.204 41.281 39.000 0.129 0.000 1.171 8 F HN 0.410 nan 8.300 nan 0.000 0.436 9 L N 1.341 122.495 121.223 -0.114 0.000 2.262 9 L HA 0.745 5.084 4.340 -0.000 0.000 0.288 9 L C -0.908 175.804 176.870 -0.264 0.000 1.035 9 L CA -0.152 54.532 54.840 -0.259 0.000 0.820 9 L CB 0.870 42.728 42.059 -0.335 0.000 1.204 9 L HN 0.423 nan 8.230 nan 0.000 0.424 10 D N 1.345 121.551 120.400 -0.322 0.000 2.414 10 D HA 0.540 5.180 4.640 -0.000 0.000 0.241 10 D C 0.787 177.044 176.300 -0.071 0.000 1.008 10 D CA 0.062 53.973 54.000 -0.148 0.000 1.001 10 D CB 2.189 42.957 40.800 -0.053 0.000 1.277 10 D HN 0.596 nan 8.370 nan 0.000 0.538 11 S N -0.384 115.327 115.700 0.018 0.000 2.558 11 S HA 0.470 4.940 4.470 -0.000 0.000 0.217 11 S C 0.965 175.628 174.600 0.105 0.000 0.975 11 S CA 0.348 58.580 58.200 0.053 0.000 0.912 11 S CB 0.396 63.635 63.200 0.066 0.000 0.776 11 S HN 0.596 nan 8.310 nan 0.000 0.526 12 G N 0.402 109.290 108.800 0.148 0.000 2.725 12 G HA2 0.278 4.238 3.960 -0.000 0.000 0.098 12 G HA3 0.278 4.238 3.960 -0.000 0.000 0.098 12 G C -0.122 174.915 174.900 0.228 0.000 1.188 12 G CA 0.128 45.343 45.100 0.191 0.000 1.237 12 G HN 0.332 nan 8.290 nan 0.000 0.596 13 V N 1.798 121.757 119.914 0.075 0.000 3.660 13 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 13 V C 2.316 178.387 176.094 -0.038 0.000 1.317 13 V CA 2.063 64.272 62.300 -0.150 0.000 1.097 13 V CB -0.052 31.472 31.823 -0.497 0.000 0.863 13 V HN 1.000 nan 8.190 nan 0.000 0.438 14 G N 0.645 109.368 108.800 -0.128 0.000 2.446 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 14 G C 1.575 176.461 174.900 -0.024 0.000 1.168 14 G CA 0.836 45.684 45.100 -0.419 0.000 0.771 14 G HN 0.646 nan 8.290 nan 0.000 0.551 15 G N 0.828 109.723 108.800 0.159 0.000 2.499 15 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.221 15 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.221 15 G C 1.700 176.746 174.900 0.243 0.000 1.109 15 G CA 0.638 45.900 45.100 0.271 0.000 0.749 15 G HN 0.442 nan 8.290 nan 0.000 0.568 16 L N 1.307 122.626 121.223 0.160 0.000 2.263 16 L HA -0.156 4.183 4.340 -0.000 0.000 0.216 16 L C 3.245 180.136 176.870 0.035 0.000 1.111 16 L CA 1.712 56.534 54.840 -0.030 0.000 0.773 16 L CB -0.838 41.208 42.059 -0.021 0.000 0.906 16 L HN 0.484 nan 8.230 nan 0.000 0.439 17 T N -4.020 110.542 114.554 0.013 0.000 2.904 17 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 17 T C 1.765 176.426 174.700 -0.065 0.000 1.059 17 T CA 0.896 62.935 62.100 -0.102 0.000 1.137 17 T CB -0.526 68.218 68.868 -0.207 0.000 0.879 17 T HN 0.119 nan 8.240 nan 0.000 0.467 18 V N 1.279 121.179 119.914 -0.024 0.000 2.427 18 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 18 V C 2.884 178.912 176.094 -0.110 0.000 1.051 18 V CA 1.060 63.363 62.300 0.005 0.000 1.048 18 V CB -0.777 31.122 31.823 0.126 0.000 0.666 18 V HN 0.364 nan 8.190 nan 0.000 0.456 19 V N -0.721 119.044 119.914 -0.248 0.000 2.358 19 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 19 V C 2.522 178.506 176.094 -0.183 0.000 1.047 19 V CA 2.308 64.371 62.300 -0.395 0.000 1.035 19 V CB -0.571 31.005 31.823 -0.411 0.000 0.658 19 V HN 0.665 nan 8.190 nan 0.000 0.452 20 C N -0.436 118.806 119.300 -0.098 0.000 2.419 20 C HA -0.109 4.350 4.460 -0.000 0.000 0.281 20 C C 2.693 177.664 174.990 -0.032 0.000 1.336 20 C CA 0.968 59.959 59.018 -0.044 0.000 1.770 20 C CB -0.842 26.881 27.740 -0.029 0.000 1.929 20 C HN 0.605 nan 8.230 nan 0.000 0.509 21 E N 0.851 121.030 120.200 -0.035 0.000 2.072 21 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 21 E C 1.920 178.531 176.600 0.019 0.000 0.982 21 E CA 0.626 57.024 56.400 -0.003 0.000 0.803 21 E CB -0.374 29.331 29.700 0.008 0.000 0.755 21 E HN 0.494 nan 8.360 nan 0.000 0.453 22 L N 0.334 121.563 121.223 0.010 0.000 1.994 22 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 22 L C 2.146 179.035 176.870 0.032 0.000 1.071 22 L CA 1.629 56.495 54.840 0.044 0.000 0.745 22 L CB -0.464 41.629 42.059 0.057 0.000 0.892 22 L HN 0.212 nan 8.230 nan 0.000 0.431 23 I N -0.699 119.873 120.570 0.004 0.000 2.315 23 I HA -0.348 3.822 4.170 -0.000 0.000 0.251 23 I C 2.745 178.897 176.117 0.059 0.000 1.125 23 I CA 1.464 62.792 61.300 0.047 0.000 1.392 23 I CB -0.328 37.702 38.000 0.050 0.000 1.065 23 I HN 0.337 nan 8.210 nan 0.000 0.424 24 R N 0.480 121.005 120.500 0.043 0.000 2.062 24 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 24 R C 2.264 178.604 176.300 0.067 0.000 1.128 24 R CA 1.414 57.542 56.100 0.047 0.000 0.960 24 R CB 0.007 30.325 30.300 0.029 0.000 0.855 24 R HN 0.409 nan 8.270 nan 0.000 0.432 25 Q N -0.630 119.213 119.800 0.073 0.000 2.250 25 Q HA 0.082 4.422 4.340 -0.000 0.000 0.200 25 Q C 0.167 176.253 176.000 0.142 0.000 0.941 25 Q CA 0.649 56.511 55.803 0.099 0.000 0.872 25 Q CB 0.602 29.393 28.738 0.088 0.000 0.965 25 Q HN 0.251 nan 8.270 nan 0.000 0.480 26 L N 0.796 122.086 121.223 0.113 0.000 2.529 26 L HA 0.273 4.613 4.340 -0.000 0.000 0.246 26 L C -2.158 174.726 176.870 0.023 0.000 1.394 26 L CA -1.314 53.582 54.840 0.093 0.000 0.906 26 L CB 1.375 43.407 42.059 -0.045 0.000 1.170 26 L HN -0.112 nan 8.230 nan 0.000 0.501 27 P HA -0.202 nan 4.420 nan 0.000 0.220 27 P C 1.283 178.646 177.300 0.104 0.000 1.144 27 P CA 1.337 64.503 63.100 0.109 0.000 0.800 27 P CB -0.062 31.687 31.700 0.082 0.000 0.772 28 H N -2.228 116.849 119.070 0.011 0.000 2.512 28 H HA 0.122 4.678 4.556 -0.000 0.000 0.279 28 H C 0.478 175.852 175.328 0.077 0.000 0.999 28 H CA 0.479 56.531 56.048 0.006 0.000 1.283 28 H CB -0.628 29.109 29.762 -0.042 0.000 1.421 28 H HN 0.075 nan 8.280 nan 0.000 0.554 29 E N 2.174 122.170 120.200 -0.339 0.000 2.373 29 E HA 0.130 4.480 4.350 -0.000 0.000 0.267 29 E C 0.000 176.671 176.600 0.119 0.000 1.032 29 E CA -0.129 56.198 56.400 -0.121 0.000 0.889 29 E CB 1.792 31.404 29.700 -0.145 0.000 0.984 29 E HN 0.345 nan 8.360 nan 0.000 0.425 30 K N 2.052 122.537 120.400 0.142 0.000 2.098 30 K HA 0.452 4.772 4.320 -0.000 0.000 0.261 30 K C -0.360 176.382 176.600 0.237 0.000 0.987 30 K CA -0.511 55.926 56.287 0.250 0.000 0.916 30 K CB 0.674 33.264 32.500 0.150 0.000 1.039 30 K HN 0.380 nan 8.250 nan 0.000 0.455 31 I N 2.486 123.223 120.570 0.279 0.000 2.545 31 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 31 I C -1.073 175.071 176.117 0.045 0.000 1.040 31 I CA -1.078 60.262 61.300 0.067 0.000 1.068 31 I CB 2.248 40.046 38.000 -0.336 0.000 1.251 31 I HN 0.199 nan 8.210 nan 0.000 0.424 32 V N 6.211 126.215 119.914 0.151 0.000 2.376 32 V HA 0.339 4.458 4.120 -0.000 0.000 0.287 32 V C -1.320 174.953 176.094 0.299 0.000 1.015 32 V CA -0.688 61.733 62.300 0.202 0.000 0.834 32 V CB 1.476 33.387 31.823 0.146 0.000 1.001 32 V HN 0.547 nan 8.190 nan 0.000 0.428 33 Y N 6.081 126.455 120.300 0.122 0.000 2.338 33 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 33 Y C -0.930 175.153 175.900 0.305 0.000 0.968 33 Y CA -0.938 57.272 58.100 0.182 0.000 1.123 33 Y CB 1.753 40.212 38.460 -0.002 0.000 1.165 33 Y HN 0.625 nan 8.280 nan 0.000 0.452 34 I N 6.018 126.535 120.570 -0.088 0.000 2.389 34 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 34 I C -0.605 175.327 176.117 -0.308 0.000 0.999 34 I CA -0.342 60.896 61.300 -0.103 0.000 1.129 34 I CB 1.399 39.271 38.000 -0.214 0.000 1.288 34 I HN 0.743 nan 8.210 nan 0.000 0.444 35 G N 5.075 113.851 108.800 -0.039 0.000 2.533 35 G HA2 0.226 4.185 3.960 -0.000 0.000 0.310 35 G HA3 0.226 4.185 3.960 -0.000 0.000 0.310 35 G C -0.608 174.328 174.900 0.058 0.000 1.266 35 G CA -0.433 44.715 45.100 0.078 0.000 0.967 35 G HN 0.571 nan 8.290 nan 0.000 0.493 36 D N 2.442 122.839 120.400 -0.004 0.000 2.885 36 D HA 0.110 4.750 4.640 -0.000 0.000 0.234 36 D C 1.786 178.117 176.300 0.051 0.000 1.129 36 D CA 0.002 53.997 54.000 -0.008 0.000 0.991 36 D CB 0.144 40.938 40.800 -0.011 0.000 1.137 36 D HN 0.201 nan 8.370 nan 0.000 0.459 37 S N 0.051 115.798 115.700 0.079 0.000 2.381 37 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 37 S C 1.160 175.802 174.600 0.070 0.000 1.052 37 S CA 1.223 59.481 58.200 0.096 0.000 1.068 37 S CB -0.059 63.209 63.200 0.112 0.000 0.918 37 S HN 0.619 nan 8.310 nan 0.000 0.448 38 A N 0.676 123.520 122.820 0.039 0.000 2.296 38 A HA 0.644 4.964 4.320 -0.000 0.000 0.264 38 A C 0.432 178.064 177.584 0.080 0.000 1.097 38 A CA -0.413 51.652 52.037 0.046 0.000 0.811 38 A CB 0.138 19.149 19.000 0.019 0.000 1.072 38 A HN 0.519 nan 8.150 nan 0.000 0.495 39 R N -2.337 118.228 120.500 0.109 0.000 1.344 39 R HA 0.153 4.493 4.340 -0.000 0.000 0.438 39 R C -0.447 175.983 176.300 0.217 0.000 1.330 39 R CA 0.508 56.741 56.100 0.223 0.000 1.237 39 R CB -1.483 28.998 30.300 0.303 0.000 3.375 39 R HN 2.427 nan 8.270 nan 0.000 0.516 47 K N 1.268 121.644 120.400 -0.041 0.000 1.995 47 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 47 K C 2.226 178.821 176.600 -0.009 0.000 1.041 47 K CA 1.632 57.905 56.287 -0.023 0.000 0.942 47 K CB 0.115 32.614 32.500 -0.002 0.000 0.731 47 K HN 0.118 nan 8.250 nan 0.000 0.439 48 K N 0.976 121.381 120.400 0.009 0.000 2.160 48 K HA -0.273 4.047 4.320 -0.000 0.000 0.206 48 K C 2.160 178.786 176.600 0.044 0.000 1.047 48 K CA 1.930 58.239 56.287 0.037 0.000 0.930 48 K CB -0.069 32.453 32.500 0.036 0.000 0.720 48 K HN 0.318 nan 8.250 nan 0.000 0.450 49 Q N 0.433 120.229 119.800 -0.007 0.000 2.230 49 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 49 Q C 1.932 177.840 176.000 -0.153 0.000 0.963 49 Q CA 1.051 56.830 55.803 -0.040 0.000 0.866 49 Q CB 0.037 28.706 28.738 -0.116 0.000 0.931 49 Q HN 0.458 nan 8.270 nan 0.000 0.452 50 I N 0.436 120.909 120.570 -0.162 0.000 2.439 50 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 50 I C 2.128 178.266 176.117 0.034 0.000 1.139 50 I CA 0.849 62.055 61.300 -0.156 0.000 1.438 50 I CB -0.078 37.858 38.000 -0.107 0.000 1.085 50 I HN 0.179 nan 8.210 nan 0.000 0.427 51 K N 0.790 121.244 120.400 0.090 0.000 2.026 51 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 51 K C 1.878 178.664 176.600 0.309 0.000 1.048 51 K CA 1.414 57.805 56.287 0.173 0.000 0.929 51 K CB -0.200 32.427 32.500 0.212 0.000 0.713 51 K HN 0.410 nan 8.250 nan 0.000 0.439 52 E N 0.097 120.483 120.200 0.311 0.000 2.058 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 52 E C 2.032 178.857 176.600 0.374 0.000 0.997 52 E CA 1.370 57.979 56.400 0.348 0.000 0.801 52 E CB -0.245 29.631 29.700 0.293 0.000 0.746 52 E HN 0.300 nan 8.360 nan 0.000 0.450 53 Y N 1.322 121.674 120.300 0.086 0.000 2.145 53 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 53 Y C 2.754 178.657 175.900 0.006 0.000 1.145 53 Y CA 1.288 59.410 58.100 0.036 0.000 1.148 53 Y CB -0.972 37.493 38.460 0.007 0.000 0.981 53 Y HN -0.001 nan 8.280 nan 0.000 0.507 54 T N -0.991 113.651 114.554 0.147 0.000 2.684 54 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 54 T C 1.689 176.359 174.700 -0.050 0.000 1.036 54 T CA 1.757 63.812 62.100 -0.076 0.000 1.148 54 T CB -0.752 68.004 68.868 -0.187 0.000 0.863 54 T HN 0.460 nan 8.240 nan 0.000 0.436 55 W N 1.677 122.996 121.300 0.031 0.000 2.321 55 W HA -0.121 4.539 4.660 -0.000 0.000 0.306 55 W C 2.573 179.098 176.519 0.009 0.000 1.217 55 W CA 0.533 57.897 57.345 0.031 0.000 1.257 55 W CB -0.078 29.409 29.460 0.045 0.000 1.145 55 W HN 0.216 nan 8.180 nan 0.000 0.509 56 E N 0.133 120.476 120.200 0.239 0.000 2.085 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 56 E C 2.068 178.715 176.600 0.078 0.000 0.994 56 E CA 1.349 57.817 56.400 0.115 0.000 0.801 56 E CB -0.911 28.795 29.700 0.009 0.000 0.743 56 E HN 0.413 nan 8.360 nan 0.000 0.453 57 L N 0.268 121.501 121.223 0.017 0.000 2.217 57 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 57 L C 2.473 179.358 176.870 0.025 0.000 1.107 57 L CA 0.319 55.138 54.840 -0.035 0.000 0.783 57 L CB -0.251 41.726 42.059 -0.137 0.000 0.919 57 L HN -0.043 nan 8.230 nan 0.000 0.442 58 V N 0.243 120.171 119.914 0.023 0.000 2.379 58 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 58 V C 1.978 178.147 176.094 0.123 0.000 1.044 58 V CA 1.996 64.320 62.300 0.040 0.000 1.036 58 V CB -0.642 31.183 31.823 0.003 0.000 0.664 58 V HN 0.513 nan 8.190 nan 0.000 0.453 59 N N -0.456 118.356 118.700 0.188 0.000 2.166 59 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 59 N C 1.801 177.368 175.510 0.095 0.000 1.019 59 N CA 1.477 54.615 53.050 0.147 0.000 0.856 59 N CB -0.226 38.349 38.487 0.147 0.000 0.993 59 N HN 0.533 nan 8.380 nan 0.000 0.426 60 F N 1.503 121.423 119.950 -0.050 0.000 2.084 60 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 60 F C 1.895 177.607 175.800 -0.147 0.000 1.111 60 F CA 0.873 58.803 58.000 -0.116 0.000 1.224 60 F CB -0.265 38.643 39.000 -0.153 0.000 0.991 60 F HN -0.105 nan 8.300 nan 0.000 0.471 61 L N 0.682 121.943 121.223 0.064 0.000 2.043 61 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 61 L C 2.379 179.155 176.870 -0.158 0.000 1.075 61 L CA 1.616 56.411 54.840 -0.075 0.000 0.752 61 L CB -1.371 40.693 42.059 0.009 0.000 0.891 61 L HN 0.286 nan 8.230 nan 0.000 0.432 62 L N -0.871 120.299 121.223 -0.087 0.000 2.012 62 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 62 L C 2.205 178.994 176.870 -0.136 0.000 1.073 62 L CA 1.891 56.687 54.840 -0.074 0.000 0.748 62 L CB -1.024 41.031 42.059 -0.007 0.000 0.891 62 L HN 0.454 nan 8.230 nan 0.000 0.431 63 T N -3.583 110.852 114.554 -0.199 0.000 3.228 63 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 63 T C 1.325 175.834 174.700 -0.318 0.000 1.171 63 T CA 0.467 62.428 62.100 -0.231 0.000 1.056 63 T CB -0.028 68.697 68.868 -0.238 0.000 0.938 63 T HN 0.281 nan 8.240 nan 0.000 0.539 64 Q N 0.858 120.452 119.800 -0.344 0.000 2.194 64 Q HA 0.236 4.576 4.340 -0.000 0.000 0.214 64 Q C 0.269 176.175 176.000 -0.157 0.000 0.838 64 Q CA -0.143 55.471 55.803 -0.314 0.000 0.972 64 Q CB 0.052 28.529 28.738 -0.435 0.000 1.131 64 Q HN 0.640 nan 8.270 nan 0.000 0.498 65 N N 0.654 119.279 118.700 -0.125 0.000 2.727 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 65 N C -0.637 174.840 175.510 -0.054 0.000 1.040 65 N CA 0.572 53.579 53.050 -0.073 0.000 0.712 65 N CB -1.217 37.238 38.487 -0.053 0.000 0.912 65 N HN 0.159 nan 8.380 nan 0.000 0.545 66 V N -1.220 118.657 119.914 -0.062 0.000 2.686 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 66 V C 1.574 177.641 176.094 -0.046 0.000 1.057 66 V CA 0.230 62.501 62.300 -0.048 0.000 1.012 66 V CB 1.786 33.574 31.823 -0.059 0.000 1.006 66 V HN 0.418 nan 8.190 nan 0.000 0.477 67 K N 2.951 123.327 120.400 -0.040 0.000 2.379 67 K HA 0.407 4.727 4.320 -0.000 0.000 0.194 67 K C 0.244 176.800 176.600 -0.074 0.000 1.031 67 K CA 0.183 56.444 56.287 -0.044 0.000 1.037 67 K CB 0.474 32.964 32.500 -0.016 0.000 0.824 67 K HN 0.752 nan 8.250 nan 0.000 0.516 68 M N 0.815 120.364 119.600 -0.084 0.000 2.534 68 M HA 0.396 4.876 4.480 -0.000 0.000 0.280 68 M C -2.095 174.121 176.300 -0.141 0.000 1.217 68 M CA -0.752 54.480 55.300 -0.114 0.000 0.893 68 M CB 2.093 34.628 32.600 -0.107 0.000 1.730 68 M HN -0.003 nan 8.290 nan 0.000 0.483 69 I N 3.667 124.161 120.570 -0.126 0.000 2.447 69 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 69 I C -1.181 174.877 176.117 -0.099 0.000 1.023 69 I CA -0.945 60.289 61.300 -0.110 0.000 1.083 69 I CB 2.143 40.147 38.000 0.006 0.000 1.245 69 I HN 0.379 nan 8.210 nan 0.000 0.434 70 V N 6.853 126.625 119.914 -0.237 0.000 2.357 70 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 70 V C -0.200 175.952 176.094 0.097 0.000 1.018 70 V CA -0.452 61.751 62.300 -0.163 0.000 0.841 70 V CB 1.493 33.028 31.823 -0.481 0.000 0.991 70 V HN 0.448 nan 8.190 nan 0.000 0.437 71 F N 3.745 123.619 119.950 -0.127 0.000 2.494 71 F HA 0.240 4.767 4.527 -0.000 0.000 0.351 71 F C 1.477 177.259 175.800 -0.030 0.000 1.205 71 F CA -0.388 57.565 58.000 -0.079 0.000 1.125 71 F CB 0.932 39.872 39.000 -0.100 0.000 1.268 71 F HN 0.661 nan 8.300 nan 0.000 0.593 72 A N 2.863 125.790 122.820 0.177 0.000 2.235 72 A HA -0.032 4.288 4.320 -0.000 0.000 0.208 72 A C 0.627 178.282 177.584 0.119 0.000 1.172 72 A CA 0.072 52.227 52.037 0.196 0.000 0.786 72 A CB -0.409 18.773 19.000 0.305 0.000 0.804 72 A HN 0.647 nan 8.150 nan 0.000 0.479 73 C N 0.334 119.685 119.300 0.084 0.000 2.281 73 C HA 0.399 4.859 4.460 -0.000 0.000 0.325 73 C C 1.451 176.488 174.990 0.079 0.000 1.282 73 C CA -0.942 58.115 59.018 0.065 0.000 1.640 73 C CB -0.444 27.309 27.740 0.023 0.000 2.288 73 C HN 0.580 nan 8.230 nan 0.000 0.507 74 N N 2.483 121.222 118.700 0.065 0.000 2.104 74 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 74 N C 1.591 177.138 175.510 0.061 0.000 1.024 74 N CA 1.966 55.052 53.050 0.059 0.000 0.853 74 N CB 0.061 38.609 38.487 0.102 0.000 1.008 74 N HN 0.784 nan 8.380 nan 0.000 0.424 75 T N 1.140 115.732 114.554 0.065 0.000 2.737 75 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 75 T C 2.030 176.778 174.700 0.079 0.000 1.038 75 T CA 1.236 63.371 62.100 0.059 0.000 1.144 75 T CB -0.289 68.603 68.868 0.041 0.000 0.866 75 T HN 0.317 nan 8.240 nan 0.000 0.434 76 A N 1.413 124.281 122.820 0.080 0.000 1.883 76 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 76 A C 2.541 180.324 177.584 0.332 0.000 1.186 76 A CA 2.290 54.389 52.037 0.102 0.000 0.624 76 A CB -1.407 17.556 19.000 -0.061 0.000 0.822 76 A HN 0.484 nan 8.150 nan 0.000 0.444 77 T N 0.507 115.291 114.554 0.384 0.000 2.635 77 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 77 T C 2.203 177.078 174.700 0.292 0.000 1.040 77 T CA 2.007 64.326 62.100 0.365 0.000 1.156 77 T CB -0.615 68.261 68.868 0.014 0.000 0.863 77 T HN 0.654 nan 8.240 nan 0.000 0.430 78 A N 0.432 123.347 122.820 0.158 0.000 2.024 78 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 78 A C 2.482 180.141 177.584 0.126 0.000 1.164 78 A CA 1.426 53.539 52.037 0.126 0.000 0.643 78 A CB -0.662 18.370 19.000 0.053 0.000 0.806 78 A HN 0.407 nan 8.150 nan 0.000 0.451 79 V N -2.240 117.754 119.914 0.134 0.000 2.795 79 V HA 0.196 4.316 4.120 -0.000 0.000 0.243 79 V C 2.364 178.520 176.094 0.103 0.000 1.069 79 V CA 1.546 63.904 62.300 0.098 0.000 1.089 79 V CB 0.102 31.969 31.823 0.073 0.000 0.756 79 V HN 0.573 nan 8.190 nan 0.000 0.471 80 A N -1.774 121.153 122.820 0.179 0.000 2.226 80 A HA 0.090 4.410 4.320 -0.000 0.000 0.207 80 A C 1.521 179.152 177.584 0.079 0.000 1.293 80 A CA 0.386 52.502 52.037 0.131 0.000 0.968 80 A CB -0.545 18.508 19.000 0.089 0.000 1.044 80 A HN 0.523 nan 8.150 nan 0.000 0.493 81 W N 2.170 123.391 121.300 -0.133 0.000 2.278 81 W HA -0.336 4.324 4.660 -0.000 0.000 0.339 81 W C 1.482 177.708 176.519 -0.488 0.000 1.348 81 W CA 2.663 59.498 57.345 -0.849 0.000 1.289 81 W CB -0.708 28.276 29.460 -0.794 0.000 1.124 81 W HN 0.432 nan 8.180 nan 0.000 0.469 82 E N -0.337 119.249 120.200 -1.023 0.000 2.118 82 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 82 E C 2.105 178.399 176.600 -0.509 0.000 0.992 82 E CA 1.650 57.401 56.400 -1.082 0.000 0.804 82 E CB -0.464 28.664 29.700 -0.953 0.000 0.741 82 E HN 0.608 nan 8.360 nan 0.000 0.458 83 E N 0.606 120.629 120.200 -0.295 0.000 2.006 83 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 83 E C 2.221 178.781 176.600 -0.067 0.000 0.993 83 E CA 1.075 57.416 56.400 -0.097 0.000 0.808 83 E CB 0.123 29.843 29.700 0.033 0.000 0.764 83 E HN 0.022 nan 8.360 nan 0.000 0.449 84 V N 2.349 122.134 119.914 -0.214 0.000 2.380 84 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 84 V C 2.598 178.603 176.094 -0.149 0.000 1.063 84 V CA 1.971 64.061 62.300 -0.350 0.000 1.055 84 V CB -0.642 30.890 31.823 -0.486 0.000 0.657 84 V HN 0.301 nan 8.190 nan 0.000 0.455 85 K N 0.582 120.854 120.400 -0.213 0.000 2.057 85 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 85 K C 1.965 178.503 176.600 -0.104 0.000 1.049 85 K CA 1.873 58.058 56.287 -0.170 0.000 0.931 85 K CB -0.243 32.087 32.500 -0.283 0.000 0.714 85 K HN 0.465 nan 8.250 nan 0.000 0.440 86 A N 0.011 122.769 122.820 -0.104 0.000 2.208 86 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 86 A C 1.825 179.420 177.584 0.019 0.000 1.161 86 A CA 1.021 53.028 52.037 -0.050 0.000 0.782 86 A CB -0.083 18.874 19.000 -0.071 0.000 0.816 86 A HN 0.374 nan 8.150 nan 0.000 0.477 87 A N -1.259 121.610 122.820 0.081 0.000 2.267 87 A HA 0.551 4.871 4.320 -0.000 0.000 0.213 87 A C 0.282 177.951 177.584 0.141 0.000 1.192 87 A CA 0.225 52.358 52.037 0.159 0.000 0.851 87 A CB 0.009 19.230 19.000 0.369 0.000 0.881 87 A HN 0.315 nan 8.150 nan 0.000 0.494 88 L N -0.683 120.592 121.223 0.088 0.000 2.319 88 L HA 0.395 4.735 4.340 -0.000 0.000 0.267 88 L C 0.897 177.768 176.870 0.002 0.000 1.011 88 L CA 0.028 54.902 54.840 0.057 0.000 0.818 88 L CB 1.766 43.855 42.059 0.051 0.000 1.316 88 L HN 0.424 nan 8.230 nan 0.000 0.432 89 D N 0.385 120.777 120.400 -0.013 0.000 2.271 89 D HA 0.004 4.644 4.640 -0.000 0.000 0.206 89 D C 0.679 176.915 176.300 -0.106 0.000 0.967 89 D CA 0.293 54.269 54.000 -0.040 0.000 0.867 89 D CB 0.056 40.843 40.800 -0.023 0.000 0.960 89 D HN 0.429 nan 8.370 nan 0.000 0.509 90 I N -2.213 118.292 120.570 -0.108 0.000 2.662 90 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 90 I C -2.371 173.612 176.117 -0.223 0.000 1.046 90 I CA -2.436 58.758 61.300 -0.177 0.000 1.361 90 I CB 0.587 38.517 38.000 -0.116 0.000 1.429 90 I HN -0.297 nan 8.210 nan 0.000 0.558 91 P HA 0.182 nan 4.420 nan 0.000 0.268 91 P C -1.188 176.034 177.300 -0.129 0.000 1.205 91 P CA -0.069 62.858 63.100 -0.288 0.000 0.771 91 P CB 0.846 32.336 31.700 -0.351 0.000 0.858 92 V N 3.785 123.659 119.914 -0.067 0.000 2.567 92 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 92 V C -0.110 175.985 176.094 0.002 0.000 1.047 92 V CA -0.668 61.610 62.300 -0.037 0.000 0.880 92 V CB 1.246 33.045 31.823 -0.041 0.000 1.009 92 V HN 0.393 nan 8.190 nan 0.000 0.429 93 L N 2.273 123.451 121.223 -0.075 0.000 2.354 93 L HA 1.140 5.480 4.340 -0.000 0.000 0.264 93 L C 0.176 176.796 176.870 -0.416 0.000 1.008 93 L CA -0.486 54.252 54.840 -0.171 0.000 0.819 93 L CB 2.265 44.260 42.059 -0.108 0.000 1.339 93 L HN 0.646 nan 8.230 nan 0.000 0.420 94 G N 0.182 108.456 108.800 -0.877 0.000 2.601 94 G HA2 0.498 4.458 3.960 -0.000 0.000 0.317 94 G HA3 0.498 4.458 3.960 -0.000 0.000 0.317 94 G C 0.558 175.156 174.900 -0.504 0.000 1.246 94 G CA -0.145 44.470 45.100 -0.808 0.000 1.012 94 G HN 0.959 nan 8.290 nan 0.000 0.494 95 V N -2.025 117.701 119.914 -0.314 0.000 3.506 95 V HA 0.084 4.204 4.120 -0.000 0.000 0.263 95 V C 2.161 178.147 176.094 -0.181 0.000 1.203 95 V CA 0.844 63.046 62.300 -0.164 0.000 1.133 95 V CB -0.326 31.480 31.823 -0.028 0.000 0.802 95 V HN 0.347 nan 8.190 nan 0.000 0.459 96 V N 0.283 119.969 119.914 -0.380 0.000 2.229 96 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 96 V C 2.498 178.359 176.094 -0.388 0.000 1.042 96 V CA 2.257 64.243 62.300 -0.523 0.000 1.000 96 V CB -0.611 30.759 31.823 -0.755 0.000 0.637 96 V HN 0.522 nan 8.190 nan 0.000 0.446 97 L N 1.804 122.742 121.223 -0.475 0.000 1.997 97 L HA -0.116 4.223 4.340 -0.000 0.000 0.216 97 L C 0.130 176.932 176.870 -0.113 0.000 1.074 97 L CA 2.658 57.350 54.840 -0.247 0.000 0.763 97 L CB -2.048 39.873 42.059 -0.231 0.000 0.890 97 L HN 0.286 nan 8.230 nan 0.000 0.434 98 P HA -0.092 nan 4.420 nan 0.000 0.220 98 P C 1.539 178.845 177.300 0.010 0.000 1.148 98 P CA 1.757 64.829 63.100 -0.046 0.000 0.803 98 P CB -0.279 31.387 31.700 -0.057 0.000 0.782 99 G N 0.172 109.004 108.800 0.054 0.000 2.430 99 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 99 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 99 G C 1.739 176.735 174.900 0.160 0.000 1.146 99 G CA 0.738 45.918 45.100 0.133 0.000 0.793 99 G HN 0.337 nan 8.290 nan 0.000 0.537 100 A N 0.607 123.538 122.820 0.186 0.000 1.897 100 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 100 A C 2.580 180.213 177.584 0.081 0.000 1.181 100 A CA 2.074 54.211 52.037 0.168 0.000 0.620 100 A CB -0.754 18.328 19.000 0.137 0.000 0.821 100 A HN 0.356 nan 8.150 nan 0.000 0.443 101 S N -0.361 115.369 115.700 0.050 0.000 2.382 101 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 101 S C 2.134 176.752 174.600 0.029 0.000 1.027 101 S CA 1.495 59.714 58.200 0.032 0.000 0.991 101 S CB -0.414 62.796 63.200 0.017 0.000 0.823 101 S HN 0.761 nan 8.310 nan 0.000 0.469 102 A N 1.017 123.856 122.820 0.031 0.000 1.930 102 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 102 A C 2.392 179.991 177.584 0.024 0.000 1.175 102 A CA 1.685 53.736 52.037 0.025 0.000 0.627 102 A CB -1.165 17.850 19.000 0.024 0.000 0.815 102 A HN 0.687 nan 8.150 nan 0.000 0.443 103 A N -0.009 122.830 122.820 0.032 0.000 1.873 103 A HA -0.025 4.294 4.320 -0.000 0.000 0.215 103 A C 2.100 179.698 177.584 0.023 0.000 1.186 103 A CA 1.334 53.386 52.037 0.024 0.000 0.616 103 A CB -0.589 18.428 19.000 0.028 0.000 0.823 103 A HN 0.455 nan 8.150 nan 0.000 0.442 104 I N -0.460 120.129 120.570 0.031 0.000 2.194 104 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 104 I C 2.351 178.479 176.117 0.018 0.000 1.093 104 I CA 1.732 63.048 61.300 0.025 0.000 1.355 104 I CB -0.206 37.811 38.000 0.028 0.000 1.046 104 I HN 0.322 nan 8.210 nan 0.000 0.413 105 K N -0.243 120.168 120.400 0.017 0.000 2.366 105 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 105 K C 1.836 178.443 176.600 0.011 0.000 1.044 105 K CA 0.768 57.062 56.287 0.013 0.000 0.973 105 K CB 0.166 32.673 32.500 0.012 0.000 0.767 105 K HN 0.163 nan 8.250 nan 0.000 0.475 106 S N -0.058 115.649 115.700 0.011 0.000 2.511 106 S HA -0.012 4.458 4.470 -0.000 0.000 0.214 106 S C 0.563 175.167 174.600 0.007 0.000 0.997 106 S CA -0.072 58.133 58.200 0.008 0.000 0.908 106 S CB 0.639 63.843 63.200 0.008 0.000 0.803 106 S HN 0.205 nan 8.310 nan 0.000 0.504 107 T N 3.007 117.565 114.554 0.008 0.000 2.817 107 T HA 0.124 4.473 4.350 -0.000 0.000 0.295 107 T C 1.561 176.264 174.700 0.006 0.000 0.958 107 T CA 0.630 62.734 62.100 0.006 0.000 1.157 107 T CB 0.687 69.560 68.868 0.008 0.000 0.898 107 T HN 0.471 nan 8.240 nan 0.000 0.536 108 T N 3.575 118.132 114.554 0.004 0.000 2.781 108 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 108 T C 1.714 176.416 174.700 0.004 0.000 1.039 108 T CA 0.264 62.366 62.100 0.004 0.000 1.147 108 T CB -0.003 68.866 68.868 0.003 0.000 0.865 108 T HN 0.485 nan 8.240 nan 0.000 0.423 109 K N 1.123 121.524 120.400 0.003 0.000 2.211 109 K HA 0.297 4.616 4.320 -0.000 0.000 0.201 109 K C 1.724 178.326 176.600 0.004 0.000 1.052 109 K CA 0.906 57.194 56.287 0.003 0.000 0.973 109 K CB -0.056 32.445 32.500 0.001 0.000 0.766 109 K HN 0.687 nan 8.250 nan 0.000 0.466 110 G N 1.657 110.459 108.800 0.004 0.000 2.143 110 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.175 110 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.175 110 G C -0.356 174.547 174.900 0.005 0.000 1.004 110 G CA -0.353 44.750 45.100 0.006 0.000 0.671 110 G HN 0.217 nan 8.290 nan 0.000 0.512 111 Q N 0.735 120.536 119.800 0.003 0.000 2.462 111 Q HA 0.612 4.952 4.340 -0.000 0.000 0.247 111 Q C -0.156 175.843 176.000 -0.002 0.000 1.044 111 Q CA -0.390 55.413 55.803 0.000 0.000 0.803 111 Q CB 1.520 30.257 28.738 -0.002 0.000 1.190 111 Q HN 0.279 nan 8.270 nan 0.000 0.507 112 V N 2.029 121.943 119.914 -0.000 0.000 2.427 112 V HA 0.821 4.940 4.120 -0.000 0.000 0.286 112 V C 0.474 176.560 176.094 -0.012 0.000 1.034 112 V CA -0.687 61.610 62.300 -0.005 0.000 0.893 112 V CB 1.767 33.592 31.823 0.003 0.000 0.982 112 V HN 0.731 nan 8.190 nan 0.000 0.452 113 G N 2.564 111.350 108.800 -0.023 0.000 2.416 113 G HA2 0.584 4.544 3.960 -0.000 0.000 0.324 113 G HA3 0.584 4.544 3.960 -0.000 0.000 0.324 113 G C -1.136 173.729 174.900 -0.059 0.000 1.194 113 G CA -0.525 44.555 45.100 -0.033 0.000 0.922 113 G HN 0.802 nan 8.290 nan 0.000 0.467 114 V N 4.772 124.640 119.914 -0.076 0.000 2.487 114 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 114 V C -0.090 175.944 176.094 -0.099 0.000 1.028 114 V CA -0.943 61.268 62.300 -0.148 0.000 0.860 114 V CB 0.902 32.574 31.823 -0.251 0.000 0.991 114 V HN 0.744 nan 8.190 nan 0.000 0.427 115 I N 4.365 124.895 120.570 -0.065 0.000 2.982 115 I HA 1.130 5.300 4.170 -0.000 0.000 0.312 115 I C 0.341 176.516 176.117 0.097 0.000 1.041 115 I CA -0.406 60.901 61.300 0.012 0.000 1.053 115 I CB 2.030 40.051 38.000 0.036 0.000 1.248 115 I HN 0.991 nan 8.210 nan 0.000 0.471 116 G N 0.923 109.840 108.800 0.196 0.000 2.341 116 G HA2 0.196 4.156 3.960 -0.000 0.000 0.293 116 G HA3 0.196 4.156 3.960 -0.000 0.000 0.293 116 G C -0.926 174.044 174.900 0.117 0.000 1.298 116 G CA -0.738 44.454 45.100 0.154 0.000 0.868 116 G HN 0.731 nan 8.290 nan 0.000 0.540 117 T N 1.748 116.330 114.554 0.046 0.000 2.908 117 T HA 0.291 4.641 4.350 -0.000 0.000 0.325 117 T C -1.081 173.639 174.700 0.034 0.000 1.092 117 T CA 0.355 62.484 62.100 0.048 0.000 1.125 117 T CB 1.100 69.984 68.868 0.027 0.000 1.016 117 T HN 0.219 nan 8.240 nan 0.000 0.550 118 P HA -0.056 nan 4.420 nan 0.000 0.215 118 P C 1.645 178.956 177.300 0.017 0.000 1.153 118 P CA 1.416 64.522 63.100 0.010 0.000 0.853 118 P CB 0.066 31.768 31.700 0.003 0.000 0.788 119 M N -1.999 117.613 119.600 0.021 0.000 2.156 119 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 119 M C 1.951 178.273 176.300 0.036 0.000 1.067 119 M CA 1.771 57.084 55.300 0.021 0.000 1.131 119 M CB -1.443 31.166 32.600 0.016 0.000 1.368 119 M HN -0.075 nan 8.290 nan 0.000 0.416 120 T N 0.891 115.474 114.554 0.049 0.000 2.746 120 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 120 T C 1.933 176.687 174.700 0.090 0.000 1.039 120 T CA 1.316 63.463 62.100 0.078 0.000 1.142 120 T CB -0.297 68.635 68.868 0.106 0.000 0.866 120 T HN 0.132 nan 8.240 nan 0.000 0.444 121 V N 1.602 121.557 119.914 0.069 0.000 2.427 121 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 121 V C 2.855 178.976 176.094 0.045 0.000 1.051 121 V CA 1.533 63.869 62.300 0.059 0.000 1.048 121 V CB -1.135 30.706 31.823 0.030 0.000 0.666 121 V HN 0.514 nan 8.190 nan 0.000 0.456 122 A N 0.821 123.661 122.820 0.033 0.000 1.972 122 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 122 A C 2.520 180.122 177.584 0.029 0.000 1.169 122 A CA 2.068 54.120 52.037 0.024 0.000 0.635 122 A CB -0.676 18.334 19.000 0.016 0.000 0.810 122 A HN 0.685 nan 8.150 nan 0.000 0.446 123 S N -0.939 114.784 115.700 0.037 0.000 2.447 123 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 123 S C 0.854 175.480 174.600 0.043 0.000 1.006 123 S CA 1.239 59.462 58.200 0.037 0.000 0.957 123 S CB -0.378 62.847 63.200 0.042 0.000 0.773 123 S HN 0.602 nan 8.310 nan 0.000 0.507 124 D N -0.533 119.901 120.400 0.057 0.000 2.882 124 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 124 D C 0.306 176.648 176.300 0.069 0.000 1.167 124 D CA 0.742 54.783 54.000 0.067 0.000 0.759 124 D CB -1.769 39.058 40.800 0.046 0.000 1.088 124 D HN 0.489 nan 8.370 nan 0.000 0.425 125 I N -0.288 120.316 120.570 0.057 0.000 2.163 125 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 125 I C 1.774 177.881 176.117 -0.017 0.000 1.085 125 I CA 1.720 63.020 61.300 0.001 0.000 1.347 125 I CB -0.391 37.572 38.000 -0.063 0.000 1.044 125 I HN 0.276 nan 8.210 nan 0.000 0.408 126 Y N 0.611 120.927 120.300 0.027 0.000 2.165 126 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 126 Y C 2.853 178.765 175.900 0.020 0.000 1.155 126 Y CA 2.229 60.340 58.100 0.018 0.000 1.164 126 Y CB -0.573 37.892 38.460 0.009 0.000 0.978 126 Y HN 0.162 nan 8.280 nan 0.000 0.513 127 R N 0.756 121.360 120.500 0.174 0.000 2.062 127 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 127 R C 2.088 178.431 176.300 0.072 0.000 1.136 127 R CA 1.733 57.895 56.100 0.103 0.000 0.948 127 R CB -0.159 30.185 30.300 0.074 0.000 0.845 127 R HN 0.255 nan 8.270 nan 0.000 0.430 128 K N 0.085 120.520 120.400 0.058 0.000 2.103 128 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 128 K C 2.144 178.766 176.600 0.038 0.000 1.048 128 K CA 1.377 57.688 56.287 0.039 0.000 0.930 128 K CB 0.020 32.538 32.500 0.030 0.000 0.716 128 K HN 0.054 nan 8.250 nan 0.000 0.444 129 K N 0.866 121.291 120.400 0.041 0.000 2.031 129 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 129 K C 2.129 178.760 176.600 0.050 0.000 1.049 129 K CA 1.011 57.323 56.287 0.042 0.000 0.939 129 K CB -0.322 32.192 32.500 0.024 0.000 0.717 129 K HN 0.170 nan 8.250 nan 0.000 0.438 130 I N 1.450 122.062 120.570 0.069 0.000 2.127 130 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 130 I C 1.870 178.014 176.117 0.045 0.000 1.075 130 I CA 1.452 62.791 61.300 0.066 0.000 1.334 130 I CB -0.285 37.764 38.000 0.083 0.000 1.040 130 I HN 0.212 nan 8.210 nan 0.000 0.405 131 Q N 0.035 119.860 119.800 0.042 0.000 2.466 131 Q HA -0.043 4.297 4.340 -0.000 0.000 0.210 131 Q C 1.617 177.631 176.000 0.024 0.000 0.961 131 Q CA 0.287 56.108 55.803 0.030 0.000 0.953 131 Q CB 0.333 29.087 28.738 0.028 0.000 1.011 131 Q HN 0.398 nan 8.270 nan 0.000 0.516 132 L N -0.781 120.457 121.223 0.026 0.000 2.286 132 L HA 0.060 4.399 4.340 -0.000 0.000 0.203 132 L C 1.540 178.421 176.870 0.018 0.000 1.068 132 L CA 1.269 56.121 54.840 0.020 0.000 0.811 132 L CB 0.134 42.206 42.059 0.021 0.000 0.989 132 L HN 0.170 nan 8.230 nan 0.000 0.467 133 L N -0.513 120.724 121.223 0.023 0.000 2.209 133 L HA 0.206 4.546 4.340 -0.000 0.000 0.207 133 L C 0.705 177.586 176.870 0.018 0.000 1.094 133 L CA 0.694 55.547 54.840 0.021 0.000 0.790 133 L CB -0.359 41.715 42.059 0.026 0.000 0.932 133 L HN 0.261 nan 8.230 nan 0.000 0.447 134 A N -0.779 122.054 122.820 0.021 0.000 2.984 134 A HA 0.477 4.797 4.320 -0.000 0.000 0.320 134 A C -2.077 175.518 177.584 0.018 0.000 1.142 134 A CA -0.879 51.169 52.037 0.018 0.000 0.772 134 A CB 0.380 19.391 19.000 0.020 0.000 1.195 134 A HN -0.088 nan 8.150 nan 0.000 0.459 135 P HA -0.226 nan 4.420 nan 0.000 0.217 135 P C 1.849 179.157 177.300 0.013 0.000 1.148 135 P CA 2.175 65.283 63.100 0.014 0.000 0.828 135 P CB 0.286 31.993 31.700 0.010 0.000 0.783 136 S N -1.426 114.281 115.700 0.011 0.000 2.453 136 S HA -0.037 4.432 4.470 -0.000 0.000 0.231 136 S C 0.913 175.520 174.600 0.011 0.000 1.005 136 S CA 0.199 58.405 58.200 0.010 0.000 0.949 136 S CB -1.165 62.040 63.200 0.008 0.000 0.774 136 S HN 0.015 nan 8.310 nan 0.000 0.510 137 I N 2.636 123.215 120.570 0.014 0.000 2.588 137 I HA 0.130 4.300 4.170 -0.000 0.000 0.283 137 I C 0.088 176.213 176.117 0.015 0.000 1.119 137 I CA -0.333 60.976 61.300 0.014 0.000 1.419 137 I CB 0.555 38.566 38.000 0.018 0.000 1.394 137 I HN 0.224 nan 8.210 nan 0.000 0.562 138 Q N 5.760 125.567 119.800 0.011 0.000 2.294 138 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 138 Q C -0.722 175.285 176.000 0.011 0.000 0.955 138 Q CA -0.346 55.462 55.803 0.010 0.000 0.936 138 Q CB 1.781 30.522 28.738 0.005 0.000 1.188 138 Q HN 0.367 nan 8.270 nan 0.000 0.420 139 V N 3.683 123.606 119.914 0.015 0.000 2.417 139 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 139 V C 0.060 176.160 176.094 0.010 0.000 1.024 139 V CA -0.743 61.567 62.300 0.017 0.000 0.861 139 V CB 1.813 33.657 31.823 0.034 0.000 0.985 139 V HN 0.572 nan 8.190 nan 0.000 0.436 140 R N 2.775 123.275 120.500 0.000 0.000 2.275 140 R HA 0.565 4.904 4.340 -0.000 0.000 0.326 140 R C -0.462 175.830 176.300 -0.014 0.000 0.973 140 R CA -0.065 56.031 56.100 -0.007 0.000 0.854 140 R CB 1.230 31.522 30.300 -0.014 0.000 1.156 140 R HN 0.809 nan 8.270 nan 0.000 0.487 141 S N 3.751 119.447 115.700 -0.007 0.000 2.578 141 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 141 S C -1.166 173.420 174.600 -0.024 0.000 1.195 141 S CA -0.657 57.537 58.200 -0.011 0.000 1.050 141 S CB 1.628 64.838 63.200 0.016 0.000 1.012 141 S HN 0.463 nan 8.310 nan 0.000 0.511 142 L N 2.220 123.420 121.223 -0.038 0.000 2.562 142 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 142 L C -0.498 176.321 176.870 -0.085 0.000 0.949 142 L CA -0.296 54.507 54.840 -0.062 0.000 0.879 142 L CB 1.114 43.125 42.059 -0.080 0.000 1.278 142 L HN 0.766 nan 8.230 nan 0.000 0.404 143 A N 3.532 126.304 122.820 -0.080 0.000 2.440 143 A HA 0.479 4.799 4.320 -0.000 0.000 0.251 143 A C 0.087 177.548 177.584 -0.205 0.000 1.089 143 A CA -0.073 51.908 52.037 -0.093 0.000 0.779 143 A CB 0.024 18.991 19.000 -0.055 0.000 1.022 143 A HN 0.878 nan 8.150 nan 0.000 0.492 144 C N 4.762 123.886 119.300 -0.293 0.000 3.276 144 C HA 0.302 4.762 4.460 -0.000 0.000 0.226 144 C C -1.124 173.654 174.990 -0.355 0.000 1.502 144 C CA -0.614 58.017 59.018 -0.645 0.000 1.488 144 C CB -0.062 26.653 27.740 -1.708 0.000 2.014 144 C HN 0.802 nan 8.230 nan 0.000 0.492 145 P HA -0.174 nan 4.420 nan 0.000 0.224 145 P C 0.975 178.286 177.300 0.019 0.000 1.142 145 P CA 1.446 64.528 63.100 -0.031 0.000 0.778 145 P CB 0.224 31.909 31.700 -0.024 0.000 0.764 146 K N -2.117 118.304 120.400 0.035 0.000 2.379 146 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 146 K C 1.708 178.469 176.600 0.267 0.000 1.031 146 K CA 0.186 56.553 56.287 0.133 0.000 1.037 146 K CB -0.164 32.415 32.500 0.132 0.000 0.824 146 K HN 0.018 nan 8.250 nan 0.000 0.516 147 F N 0.842 120.751 119.950 -0.069 0.000 2.113 147 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 147 F C 2.261 178.065 175.800 0.007 0.000 1.103 147 F CA 0.528 58.465 58.000 -0.104 0.000 1.248 147 F CB -1.014 37.739 39.000 -0.413 0.000 0.999 147 F HN -0.271 nan 8.300 nan 0.000 0.475 148 V N 0.990 121.036 119.914 0.220 0.000 2.255 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 148 V C -0.272 175.799 176.094 -0.038 0.000 1.051 148 V CA 2.283 64.521 62.300 -0.102 0.000 1.018 148 V CB -1.757 29.884 31.823 -0.302 0.000 0.641 148 V HN 0.157 nan 8.190 nan 0.000 0.445 149 P HA -0.138 nan 4.420 nan 0.000 0.216 149 P C 1.758 179.093 177.300 0.057 0.000 1.150 149 P CA 1.559 64.682 63.100 0.039 0.000 0.837 149 P CB -0.061 31.663 31.700 0.041 0.000 0.786 150 I N -1.569 119.036 120.570 0.057 0.000 2.315 150 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 150 I C 2.126 178.280 176.117 0.062 0.000 1.117 150 I CA 1.175 62.497 61.300 0.035 0.000 1.404 150 I CB -0.600 37.389 38.000 -0.018 0.000 1.071 150 I HN -0.162 nan 8.210 nan 0.000 0.419 151 V N 0.806 120.787 119.914 0.111 0.000 2.323 151 V HA -0.222 3.897 4.120 -0.000 0.000 0.244 151 V C 2.280 178.552 176.094 0.295 0.000 1.041 151 V CA 1.765 64.187 62.300 0.203 0.000 1.025 151 V CB -0.646 31.363 31.823 0.311 0.000 0.656 151 V HN 0.436 nan 8.190 nan 0.000 0.451 152 E N 0.356 120.716 120.200 0.266 0.000 2.265 152 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 152 E C 2.212 178.876 176.600 0.107 0.000 0.996 152 E CA 1.371 57.892 56.400 0.201 0.000 0.832 152 E CB -0.192 29.595 29.700 0.144 0.000 0.756 152 E HN 0.539 nan 8.360 nan 0.000 0.491 153 S N 0.919 116.676 115.700 0.095 0.000 2.489 153 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 153 S C 0.862 175.499 174.600 0.062 0.000 0.995 153 S CA 0.503 58.738 58.200 0.057 0.000 0.934 153 S CB -0.068 63.158 63.200 0.043 0.000 0.771 153 S HN 0.331 nan 8.310 nan 0.000 0.522 154 N N 1.317 120.079 118.700 0.104 0.000 2.741 154 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 154 N C -0.938 174.607 175.510 0.057 0.000 1.112 154 N CA 0.766 53.883 53.050 0.112 0.000 0.750 154 N CB -1.337 37.213 38.487 0.105 0.000 1.119 154 N HN 0.537 nan 8.380 nan 0.000 0.561 155 E N -0.183 120.039 120.200 0.037 0.000 2.490 155 E HA 0.158 4.508 4.350 -0.000 0.000 0.232 155 E C 0.490 177.085 176.600 -0.008 0.000 1.091 155 E CA -0.440 55.967 56.400 0.012 0.000 1.050 155 E CB 0.366 30.071 29.700 0.008 0.000 1.342 155 E HN 0.310 nan 8.360 nan 0.000 0.454 156 M N -0.323 119.268 119.600 -0.016 0.000 2.325 156 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 156 M C 1.818 178.086 176.300 -0.053 0.000 1.094 156 M CA 0.883 56.154 55.300 -0.049 0.000 1.161 156 M CB 0.004 32.570 32.600 -0.057 0.000 1.358 156 M HN 0.426 nan 8.290 nan 0.000 0.446 157 C N -0.104 119.173 119.300 -0.037 0.000 2.430 157 C HA 0.010 4.470 4.460 -0.000 0.000 0.288 157 C C 1.601 176.570 174.990 -0.035 0.000 1.448 157 C CA -0.223 58.773 59.018 -0.036 0.000 1.784 157 C CB -1.707 26.017 27.740 -0.026 0.000 1.776 157 C HN 0.546 nan 8.230 nan 0.000 0.547 158 S N 1.443 117.125 115.700 -0.031 0.000 2.629 158 S HA -0.020 4.450 4.470 -0.000 0.000 0.302 158 S C 1.230 175.809 174.600 -0.034 0.000 1.244 158 S CA 0.075 58.259 58.200 -0.027 0.000 1.098 158 S CB 0.455 63.642 63.200 -0.021 0.000 0.858 158 S HN 0.580 nan 8.310 nan 0.000 0.502 159 S N 5.243 120.923 115.700 -0.032 0.000 2.440 159 S HA -0.104 4.365 4.470 -0.000 0.000 0.238 159 S C 1.591 176.172 174.600 -0.032 0.000 1.010 159 S CA 1.351 59.529 58.200 -0.038 0.000 0.972 159 S CB -0.381 62.797 63.200 -0.037 0.000 0.774 159 S HN 0.837 nan 8.310 nan 0.000 0.501 160 I N 1.354 121.910 120.570 -0.023 0.000 2.394 160 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 160 I C 2.630 178.739 176.117 -0.013 0.000 1.136 160 I CA 0.967 62.260 61.300 -0.013 0.000 1.425 160 I CB -0.483 37.513 38.000 -0.007 0.000 1.079 160 I HN 0.273 nan 8.210 nan 0.000 0.425 161 A N 1.300 124.102 122.820 -0.029 0.000 1.872 161 A HA -0.162 4.157 4.320 -0.000 0.000 0.214 161 A C 2.302 179.847 177.584 -0.064 0.000 1.187 161 A CA 1.301 53.307 52.037 -0.051 0.000 0.614 161 A CB -0.406 18.551 19.000 -0.072 0.000 0.826 161 A HN 0.273 nan 8.150 nan 0.000 0.442 162 K N -0.285 120.080 120.400 -0.059 0.000 2.160 162 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 162 K C 2.074 178.681 176.600 0.010 0.000 1.047 162 K CA 1.677 57.935 56.287 -0.048 0.000 0.930 162 K CB -0.097 32.371 32.500 -0.053 0.000 0.720 162 K HN 0.341 nan 8.250 nan 0.000 0.450 163 K N 1.693 122.102 120.400 0.014 0.000 2.025 163 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 163 K C 1.736 178.417 176.600 0.135 0.000 1.049 163 K CA 1.185 57.514 56.287 0.070 0.000 0.933 163 K CB -0.214 32.306 32.500 0.033 0.000 0.714 163 K HN 0.061 nan 8.250 nan 0.000 0.438 164 I N 0.105 120.724 120.570 0.083 0.000 2.208 164 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 164 I C 2.035 178.263 176.117 0.184 0.000 1.097 164 I CA 1.028 62.399 61.300 0.117 0.000 1.363 164 I CB -0.272 37.786 38.000 0.096 0.000 1.051 164 I HN -0.047 nan 8.210 nan 0.000 0.413 165 V N 0.257 120.213 119.914 0.070 0.000 2.295 165 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 165 V C 2.275 178.464 176.094 0.159 0.000 1.049 165 V CA 2.058 64.380 62.300 0.037 0.000 1.024 165 V CB -0.830 30.876 31.823 -0.195 0.000 0.648 165 V HN 0.391 nan 8.190 nan 0.000 0.447 166 Y N 1.728 122.037 120.300 0.015 0.000 2.049 166 Y HA -0.278 4.272 4.550 -0.000 0.000 0.277 166 Y C 2.508 178.427 175.900 0.031 0.000 1.143 166 Y CA 2.235 60.344 58.100 0.015 0.000 1.115 166 Y CB -0.568 37.890 38.460 -0.003 0.000 0.975 166 Y HN 0.337 nan 8.280 nan 0.000 0.487 167 D N -0.721 119.723 120.400 0.073 0.000 2.178 167 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 167 D C 2.279 178.544 176.300 -0.059 0.000 0.980 167 D CA 1.607 55.585 54.000 -0.036 0.000 0.842 167 D CB -0.302 40.541 40.800 0.072 0.000 0.948 167 D HN 0.350 nan 8.370 nan 0.000 0.472 168 S N 0.292 116.004 115.700 0.020 0.000 2.402 168 S HA 0.002 4.471 4.470 -0.000 0.000 0.229 168 S C 2.076 176.632 174.600 -0.074 0.000 1.021 168 S CA 0.455 58.642 58.200 -0.023 0.000 0.974 168 S CB 0.046 63.260 63.200 0.023 0.000 0.800 168 S HN 0.273 nan 8.310 nan 0.000 0.484 169 L N 0.848 122.044 121.223 -0.045 0.000 2.529 169 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 169 L C 2.547 179.337 176.870 -0.133 0.000 1.113 169 L CA 0.359 55.157 54.840 -0.069 0.000 0.861 169 L CB -0.715 41.337 42.059 -0.013 0.000 1.012 169 L HN 0.250 nan 8.230 nan 0.000 0.461 170 A N 1.790 124.481 122.820 -0.215 0.000 1.909 170 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 170 A C -0.030 177.468 177.584 -0.142 0.000 1.223 170 A CA 2.276 54.164 52.037 -0.248 0.000 0.658 170 A CB -1.997 16.846 19.000 -0.262 0.000 0.831 170 A HN 0.298 nan 8.150 nan 0.000 0.462 171 P HA -0.095 nan 4.420 nan 0.000 0.220 171 P C 0.901 178.164 177.300 -0.062 0.000 1.144 171 P CA 0.882 63.937 63.100 -0.075 0.000 0.800 171 P CB 0.025 31.683 31.700 -0.069 0.000 0.772 172 L N -2.730 118.454 121.223 -0.066 0.000 2.575 172 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 172 L C 0.548 177.391 176.870 -0.045 0.000 1.075 172 L CA 0.222 55.033 54.840 -0.049 0.000 0.867 172 L CB -0.574 41.458 42.059 -0.045 0.000 1.097 172 L HN -0.316 nan 8.230 nan 0.000 0.485 173 V N 1.611 121.489 119.914 -0.060 0.000 2.584 173 V HA 0.196 4.316 4.120 -0.000 0.000 0.303 173 V C 1.568 177.643 176.094 -0.032 0.000 1.035 173 V CA 1.173 63.443 62.300 -0.049 0.000 1.172 173 V CB -0.362 31.416 31.823 -0.074 0.000 0.896 173 V HN 0.708 nan 8.190 nan 0.000 0.486 174 G N 4.356 113.144 108.800 -0.019 0.000 2.155 174 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 174 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 174 G C 0.619 175.511 174.900 -0.013 0.000 0.983 174 G CA 0.564 45.656 45.100 -0.012 0.000 0.676 174 G HN 0.733 nan 8.290 nan 0.000 0.528 175 K N -0.497 119.893 120.400 -0.016 0.000 2.438 175 K HA 0.381 4.701 4.320 -0.000 0.000 0.206 175 K C 0.917 177.510 176.600 -0.012 0.000 1.081 175 K CA 0.598 56.877 56.287 -0.015 0.000 1.053 175 K CB 0.931 33.420 32.500 -0.019 0.000 0.908 175 K HN 0.745 nan 8.250 nan 0.000 0.556 176 I N -1.867 118.696 120.570 -0.012 0.000 2.894 176 I HA 0.328 4.498 4.170 -0.000 0.000 0.302 176 I C -0.343 175.769 176.117 -0.007 0.000 1.188 176 I CA -0.906 60.388 61.300 -0.010 0.000 1.014 176 I CB 2.223 40.215 38.000 -0.013 0.000 1.242 176 I HN -0.166 nan 8.210 nan 0.000 0.430 177 D N 0.894 121.292 120.400 -0.005 0.000 2.355 177 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 177 D C 0.637 176.935 176.300 -0.003 0.000 1.010 177 D CA 0.364 54.362 54.000 -0.003 0.000 0.875 177 D CB 0.536 41.336 40.800 -0.001 0.000 0.966 177 D HN 0.601 nan 8.370 nan 0.000 0.512 178 T N -0.309 114.242 114.554 -0.005 0.000 2.991 178 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 178 T C -2.107 172.585 174.700 -0.014 0.000 1.015 178 T CA -0.920 61.176 62.100 -0.007 0.000 1.007 178 T CB 1.083 69.949 68.868 -0.003 0.000 1.034 178 T HN 0.089 nan 8.240 nan 0.000 0.446 179 L N 6.421 127.635 121.223 -0.015 0.000 2.313 179 L HA 0.762 5.102 4.340 -0.000 0.000 0.283 179 L C -0.933 175.917 176.870 -0.034 0.000 1.013 179 L CA -0.491 54.336 54.840 -0.023 0.000 0.816 179 L CB 1.588 43.642 42.059 -0.008 0.000 1.236 179 L HN 0.483 nan 8.230 nan 0.000 0.419 180 V N 6.699 126.566 119.914 -0.079 0.000 2.385 180 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 180 V C 0.458 176.480 176.094 -0.119 0.000 1.043 180 V CA -0.484 61.735 62.300 -0.135 0.000 0.906 180 V CB 1.088 32.731 31.823 -0.301 0.000 0.995 180 V HN 0.583 nan 8.190 nan 0.000 0.467 181 L N 5.356 126.557 121.223 -0.037 0.000 2.448 181 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 181 L C 1.591 178.422 176.870 -0.066 0.000 1.201 181 L CA 0.070 54.949 54.840 0.065 0.000 1.036 181 L CB -0.047 42.078 42.059 0.109 0.000 1.325 181 L HN 0.822 nan 8.230 nan 0.000 0.441 182 G N 1.562 110.264 108.800 -0.162 0.000 3.234 182 G HA2 0.065 4.025 3.960 -0.000 0.000 0.221 182 G HA3 0.065 4.025 3.960 -0.000 0.000 0.221 182 G C 0.086 174.899 174.900 -0.146 0.000 1.229 182 G CA -0.055 44.897 45.100 -0.247 0.000 0.909 182 G HN 0.598 nan 8.290 nan 0.000 0.510 183 C N 0.263 119.347 119.300 -0.360 0.000 2.608 183 C HA 0.539 4.999 4.460 -0.000 0.000 0.325 183 C C 1.793 176.583 174.990 -0.333 0.000 1.147 183 C CA 0.093 58.804 59.018 -0.511 0.000 1.359 183 C CB 0.900 27.846 27.740 -1.322 0.000 1.912 183 C HN 0.392 nan 8.230 nan 0.000 0.466 184 T N 0.514 114.993 114.554 -0.125 0.000 3.051 184 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 184 T C 1.127 175.771 174.700 -0.092 0.000 1.127 184 T CA 1.643 63.699 62.100 -0.073 0.000 1.107 184 T CB -0.488 68.368 68.868 -0.020 0.000 0.898 184 T HN 0.910 nan 8.240 nan 0.000 0.517 185 H N -0.182 118.819 119.070 -0.114 0.000 2.403 185 H HA 0.183 4.739 4.556 -0.000 0.000 0.298 185 H C 1.650 177.034 175.328 0.093 0.000 1.059 185 H CA 1.597 57.648 56.048 0.005 0.000 1.363 185 H CB -0.312 29.535 29.762 0.143 0.000 1.410 185 H HN 0.512 nan 8.280 nan 0.000 0.528 186 Y N -0.306 120.073 120.300 0.131 0.000 2.384 186 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 186 Y C -0.684 175.192 175.900 -0.040 0.000 1.152 186 Y CA -0.257 57.883 58.100 0.066 0.000 1.258 186 Y CB -1.061 37.478 38.460 0.133 0.000 0.979 186 Y HN 0.318 nan 8.280 nan 0.000 0.549 187 P HA -0.170 nan 4.420 nan 0.000 0.223 187 P C 0.957 178.192 177.300 -0.108 0.000 1.144 187 P CA 1.359 64.437 63.100 -0.037 0.000 0.783 187 P CB -0.104 31.543 31.700 -0.088 0.000 0.771 188 L N -2.107 119.023 121.223 -0.155 0.000 2.492 188 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 188 L C 1.615 178.402 176.870 -0.138 0.000 1.132 188 L CA 0.643 55.354 54.840 -0.214 0.000 0.850 188 L CB -0.370 41.483 42.059 -0.343 0.000 0.966 188 L HN -0.009 nan 8.230 nan 0.000 0.454 189 L N -1.059 120.097 121.223 -0.110 0.000 2.769 189 L HA 0.156 4.496 4.340 -0.000 0.000 0.240 189 L C 2.219 179.012 176.870 -0.128 0.000 1.163 189 L CA -0.104 54.637 54.840 -0.165 0.000 0.962 189 L CB -0.082 41.790 42.059 -0.311 0.000 1.258 189 L HN 0.159 nan 8.230 nan 0.000 0.513 190 R N 1.501 121.953 120.500 -0.080 0.000 2.115 190 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 190 R C -0.490 175.777 176.300 -0.054 0.000 1.133 190 R CA 2.175 58.243 56.100 -0.052 0.000 0.935 190 R CB -1.028 29.246 30.300 -0.043 0.000 0.853 190 R HN 0.219 nan 8.270 nan 0.000 0.433 191 P HA -0.161 nan 4.420 nan 0.000 0.213 191 P C 1.258 178.528 177.300 -0.051 0.000 1.170 191 P CA 1.380 64.451 63.100 -0.048 0.000 0.902 191 P CB -0.111 31.559 31.700 -0.050 0.000 0.789 192 I N -1.122 119.404 120.570 -0.073 0.000 2.151 192 I HA -0.247 3.922 4.170 -0.000 0.000 0.243 192 I C 2.386 178.466 176.117 -0.062 0.000 1.080 192 I CA 1.643 62.897 61.300 -0.078 0.000 1.339 192 I CB -1.118 36.804 38.000 -0.130 0.000 1.039 192 I HN -0.105 nan 8.210 nan 0.000 0.409 193 I N -0.469 120.053 120.570 -0.080 0.000 2.264 193 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 193 I C 2.583 178.694 176.117 -0.011 0.000 1.111 193 I CA 1.219 62.494 61.300 -0.042 0.000 1.382 193 I CB -0.342 37.639 38.000 -0.033 0.000 1.060 193 I HN 0.297 nan 8.210 nan 0.000 0.418 194 Q N 1.467 121.257 119.800 -0.016 0.000 2.020 194 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 194 Q C 1.786 177.787 176.000 0.002 0.000 0.982 194 Q CA 2.128 57.927 55.803 -0.006 0.000 0.838 194 Q CB -0.302 28.430 28.738 -0.011 0.000 0.899 194 Q HN 0.510 nan 8.270 nan 0.000 0.423 195 N N -1.014 117.686 118.700 0.000 0.000 2.036 195 N HA -0.193 4.547 4.740 -0.000 0.000 0.195 195 N C 1.652 177.185 175.510 0.038 0.000 1.037 195 N CA 1.612 54.670 53.050 0.012 0.000 0.855 195 N CB -0.210 38.279 38.487 0.004 0.000 1.033 195 N HN 0.066 nan 8.380 nan 0.000 0.423 196 V N 1.202 121.149 119.914 0.054 0.000 2.568 196 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 196 V C 2.002 178.126 176.094 0.049 0.000 1.072 196 V CA 1.335 63.692 62.300 0.095 0.000 1.084 196 V CB -0.322 31.560 31.823 0.099 0.000 0.676 196 V HN 0.402 nan 8.190 nan 0.000 0.469 197 M N -1.133 118.482 119.600 0.026 0.000 2.545 197 M HA 0.348 4.828 4.480 -0.000 0.000 0.264 197 M C 1.117 177.424 176.300 0.013 0.000 1.155 197 M CA 1.155 56.462 55.300 0.012 0.000 1.162 197 M CB -0.436 32.167 32.600 0.006 0.000 1.330 197 M HN 0.471 nan 8.290 nan 0.000 0.479 198 G N 1.450 110.259 108.800 0.015 0.000 2.650 198 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 198 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 198 G C -2.285 172.619 174.900 0.006 0.000 1.205 198 G CA -0.590 44.517 45.100 0.012 0.000 0.781 198 G HN 0.104 nan 8.290 nan 0.000 0.648 199 P HA -0.059 nan 4.420 nan 0.000 0.231 199 P C 1.543 178.845 177.300 0.002 0.000 1.158 199 P CA 1.629 64.730 63.100 0.002 0.000 0.763 199 P CB -0.018 31.683 31.700 0.002 0.000 0.805 200 S N -1.670 114.032 115.700 0.003 0.000 2.558 200 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 200 S C 0.789 175.390 174.600 0.001 0.000 0.975 200 S CA -0.203 57.998 58.200 0.002 0.000 0.912 200 S CB -0.639 62.562 63.200 0.002 0.000 0.776 200 S HN -0.082 nan 8.310 nan 0.000 0.526 201 V N 2.847 122.762 119.914 0.001 0.000 2.370 201 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 201 V C 0.038 176.132 176.094 -0.000 0.000 1.023 201 V CA -0.894 61.405 62.300 -0.000 0.000 0.857 201 V CB 1.474 33.296 31.823 -0.001 0.000 0.985 201 V HN 0.201 nan 8.190 nan 0.000 0.443 202 K N 4.244 124.644 120.400 -0.000 0.000 2.258 202 K HA 0.393 4.713 4.320 -0.000 0.000 0.284 202 K C -1.122 175.477 176.600 -0.001 0.000 1.051 202 K CA -0.570 55.717 56.287 0.000 0.000 0.923 202 K CB 1.207 33.708 32.500 0.001 0.000 1.046 202 K HN 0.380 nan 8.250 nan 0.000 0.474 203 L N 5.674 126.897 121.223 0.000 0.000 2.275 203 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 203 L C -0.022 176.849 176.870 0.000 0.000 1.046 203 L CA -0.458 54.382 54.840 0.001 0.000 0.805 203 L CB 0.975 43.036 42.059 0.004 0.000 1.193 203 L HN 0.407 nan 8.230 nan 0.000 0.426 204 I N 3.155 123.722 120.570 -0.004 0.000 2.312 204 I HA 0.177 4.346 4.170 -0.000 0.000 0.290 204 I C 0.086 176.202 176.117 -0.002 0.000 1.008 204 I CA -0.528 60.770 61.300 -0.003 0.000 1.226 204 I CB 1.181 39.177 38.000 -0.007 0.000 1.371 204 I HN 0.491 nan 8.210 nan 0.000 0.468 205 D N 4.758 125.161 120.400 0.006 0.000 2.441 205 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 205 D C 1.021 177.330 176.300 0.016 0.000 1.156 205 D CA 0.035 54.039 54.000 0.008 0.000 0.896 205 D CB 1.032 41.833 40.800 0.002 0.000 1.028 205 D HN 0.382 nan 8.370 nan 0.000 0.509 206 S N 2.207 117.922 115.700 0.025 0.000 2.372 206 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 206 S C 1.985 176.606 174.600 0.035 0.000 1.044 206 S CA 1.462 59.694 58.200 0.053 0.000 1.050 206 S CB -0.309 62.962 63.200 0.118 0.000 0.901 206 S HN 0.709 nan 8.310 nan 0.000 0.447 207 G N 1.319 110.136 108.800 0.029 0.000 2.476 207 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 207 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 207 G C 1.581 176.503 174.900 0.036 0.000 1.164 207 G CA 1.104 46.225 45.100 0.035 0.000 0.768 207 G HN 0.623 nan 8.290 nan 0.000 0.560 208 A N 0.490 123.323 122.820 0.021 0.000 1.933 208 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 208 A C 2.214 179.815 177.584 0.028 0.000 1.175 208 A CA 1.901 53.951 52.037 0.022 0.000 0.628 208 A CB -0.260 18.746 19.000 0.010 0.000 0.814 208 A HN 0.303 nan 8.150 nan 0.000 0.444 209 E N -0.773 119.441 120.200 0.024 0.000 2.268 209 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 209 E C 1.980 178.590 176.600 0.017 0.000 0.995 209 E CA 0.946 57.358 56.400 0.021 0.000 0.836 209 E CB -0.773 28.939 29.700 0.019 0.000 0.763 209 E HN 0.673 nan 8.360 nan 0.000 0.491 210 C N 0.148 119.460 119.300 0.020 0.000 2.475 210 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 210 C C 2.682 177.699 174.990 0.044 0.000 1.322 210 C CA 0.306 59.332 59.018 0.013 0.000 1.734 210 C CB -0.771 26.977 27.740 0.014 0.000 2.005 210 C HN 0.158 nan 8.230 nan 0.000 0.495 211 V N 1.376 121.332 119.914 0.069 0.000 2.427 211 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 211 V C 2.664 178.801 176.094 0.071 0.000 1.051 211 V CA 2.111 64.465 62.300 0.090 0.000 1.048 211 V CB -0.777 31.101 31.823 0.092 0.000 0.666 211 V HN 0.517 nan 8.190 nan 0.000 0.456 212 R N -0.085 120.447 120.500 0.054 0.000 2.193 212 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 212 R C 1.814 178.141 176.300 0.045 0.000 1.110 212 R CA 1.473 57.603 56.100 0.049 0.000 0.988 212 R CB -0.287 30.036 30.300 0.038 0.000 0.871 212 R HN 0.496 nan 8.270 nan 0.000 0.458 213 D N 0.406 120.828 120.400 0.037 0.000 2.213 213 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 213 D C 1.734 178.064 176.300 0.049 0.000 0.961 213 D CA 0.632 54.650 54.000 0.030 0.000 0.853 213 D CB 0.084 40.889 40.800 0.009 0.000 0.967 213 D HN 0.112 nan 8.370 nan 0.000 0.496 214 I N 0.901 121.505 120.570 0.057 0.000 2.163 214 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 214 I C 2.413 178.585 176.117 0.092 0.000 1.085 214 I CA 1.339 62.682 61.300 0.071 0.000 1.347 214 I CB -0.334 37.712 38.000 0.076 0.000 1.044 214 I HN 0.057 nan 8.210 nan 0.000 0.408 215 S N 0.557 116.312 115.700 0.092 0.000 2.359 215 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 215 S C 2.010 176.671 174.600 0.100 0.000 1.035 215 S CA 1.488 59.750 58.200 0.105 0.000 1.018 215 S CB -1.152 62.111 63.200 0.104 0.000 0.876 215 S HN 0.249 nan 8.310 nan 0.000 0.448 216 V N 2.173 122.135 119.914 0.081 0.000 2.332 216 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 216 V C 2.588 178.747 176.094 0.107 0.000 1.055 216 V CA 1.922 64.267 62.300 0.074 0.000 1.038 216 V CB -0.888 30.961 31.823 0.043 0.000 0.651 216 V HN 0.449 nan 8.190 nan 0.000 0.450 217 L N -1.061 120.239 121.223 0.128 0.000 2.072 217 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 217 L C 2.369 179.422 176.870 0.306 0.000 1.079 217 L CA 1.246 56.220 54.840 0.224 0.000 0.752 217 L CB -0.416 41.782 42.059 0.232 0.000 0.906 217 L HN 0.277 nan 8.230 nan 0.000 0.436 218 L N -0.326 121.023 121.223 0.211 0.000 2.079 218 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 218 L C 2.365 179.340 176.870 0.175 0.000 1.081 218 L CA 1.032 55.987 54.840 0.193 0.000 0.752 218 L CB -0.645 41.500 42.059 0.143 0.000 0.896 218 L HN 0.403 nan 8.230 nan 0.000 0.433 219 N N -0.327 118.457 118.700 0.140 0.000 2.051 219 N HA -0.244 4.495 4.740 -0.000 0.000 0.192 219 N C 1.769 177.317 175.510 0.063 0.000 1.049 219 N CA 1.415 54.519 53.050 0.089 0.000 0.845 219 N CB -0.768 37.760 38.487 0.069 0.000 1.031 219 N HN 0.235 nan 8.380 nan 0.000 0.425 220 Y N 0.545 120.808 120.300 -0.061 0.000 2.132 220 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 220 Y C 1.272 177.010 175.900 -0.270 0.000 1.193 220 Y CA 1.682 59.654 58.100 -0.213 0.000 1.157 220 Y CB -0.473 37.766 38.460 -0.369 0.000 0.966 220 Y HN 0.028 nan 8.280 nan 0.000 0.511 221 F N 0.472 120.484 119.950 0.103 0.000 2.645 221 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 221 F C 0.540 176.332 175.800 -0.014 0.000 1.115 221 F CA 0.126 58.145 58.000 0.032 0.000 1.355 221 F CB -0.374 38.697 39.000 0.117 0.000 1.026 221 F HN -0.096 nan 8.300 nan 0.000 0.536 222 D N 2.113 122.563 120.400 0.083 0.000 2.829 222 D HA -0.235 4.405 4.640 -0.000 0.000 0.219 222 D C 0.262 176.615 176.300 0.088 0.000 1.239 222 D CA 0.775 54.808 54.000 0.054 0.000 0.685 222 D CB -0.665 40.135 40.800 0.000 0.000 0.950 222 D HN 0.579 nan 8.370 nan 0.000 0.398 223 I N -2.399 118.241 120.570 0.116 0.000 3.171 223 I HA 0.307 4.477 4.170 -0.000 0.000 0.329 223 I C 0.050 176.227 176.117 0.099 0.000 1.522 223 I CA -1.004 60.354 61.300 0.098 0.000 0.948 223 I CB 0.146 38.203 38.000 0.097 0.000 1.527 223 I HN -0.151 nan 8.210 nan 0.000 0.547 224 N N 1.543 120.306 118.700 0.105 0.000 2.399 224 N HA 0.530 5.270 4.740 -0.000 0.000 0.250 224 N C 0.607 176.201 175.510 0.139 0.000 1.272 224 N CA 0.596 53.729 53.050 0.137 0.000 0.928 224 N CB 0.798 39.368 38.487 0.139 0.000 1.158 224 N HN 0.506 nan 8.380 nan 0.000 0.463 225 G N -0.598 108.325 108.800 0.205 0.000 2.642 225 G HA2 0.188 4.148 3.960 -0.000 0.000 0.291 225 G HA3 0.188 4.148 3.960 -0.000 0.000 0.291 225 G C -0.599 174.441 174.900 0.234 0.000 1.345 225 G CA -0.487 44.730 45.100 0.194 0.000 1.043 225 G HN 0.601 nan 8.290 nan 0.000 0.528 226 N N -0.924 117.882 118.700 0.177 0.000 2.420 226 N HA 0.021 4.761 4.740 -0.000 0.000 0.262 226 N C 0.647 176.190 175.510 0.055 0.000 1.144 226 N CA -0.391 52.720 53.050 0.101 0.000 0.952 226 N CB 0.516 39.051 38.487 0.082 0.000 1.081 226 N HN 0.470 nan 8.380 nan 0.000 0.480 227 Y N 3.952 124.046 120.300 -0.343 0.000 2.315 227 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 227 Y C 1.158 176.792 175.900 -0.443 0.000 1.154 227 Y CA 1.875 59.546 58.100 -0.714 0.000 1.229 227 Y CB 0.091 38.067 38.460 -0.807 0.000 0.980 227 Y HN 0.728 nan 8.280 nan 0.000 0.540 228 H N -1.430 117.592 119.070 -0.079 0.000 2.592 228 H HA 0.108 4.664 4.556 -0.000 0.000 0.265 228 H C 1.152 176.441 175.328 -0.065 0.000 0.955 228 H CA 0.253 56.234 56.048 -0.111 0.000 1.175 228 H CB 0.066 29.826 29.762 -0.002 0.000 1.433 228 H HN 0.277 nan 8.280 nan 0.000 0.537 232 V N -0.589 119.158 119.914 -0.279 0.000 3.213 232 V HA 0.221 4.341 4.120 -0.000 0.000 0.260 232 V C 0.802 176.748 176.094 -0.245 0.000 1.663 232 V CA 0.861 62.994 62.300 -0.278 0.000 1.026 232 V CB 0.529 32.284 31.823 -0.113 0.000 0.874 232 V HN 0.878 nan 8.190 nan 0.000 0.410 233 E N 1.617 121.718 120.200 -0.165 0.000 2.346 233 E HA 0.102 4.452 4.350 -0.000 0.000 0.317 233 E C -0.203 176.424 176.600 0.045 0.000 1.404 233 E CA -0.171 56.207 56.400 -0.036 0.000 1.534 233 E CB -0.322 29.383 29.700 0.008 0.000 1.309 233 E HN 0.648 nan 8.360 nan 0.000 0.499 234 H N 1.286 120.392 119.070 0.062 0.000 2.487 234 H HA 0.396 4.952 4.556 -0.000 0.000 0.333 234 H C -0.150 175.187 175.328 0.015 0.000 1.114 234 H CA -0.669 55.392 56.048 0.023 0.000 1.310 234 H CB 0.986 30.811 29.762 0.106 0.000 1.462 234 H HN 0.115 nan 8.280 nan 0.000 0.516 235 R N 3.043 123.546 120.500 0.005 0.000 2.532 235 R HA 0.258 4.598 4.340 -0.000 0.000 0.297 235 R C -1.579 174.586 176.300 -0.224 0.000 0.984 235 R CA -0.756 55.332 56.100 -0.020 0.000 0.884 235 R CB 1.499 31.883 30.300 0.140 0.000 1.182 235 R HN 0.389 nan 8.270 nan 0.000 0.442 236 F N 3.036 122.875 119.950 -0.186 0.000 2.458 236 F HA 0.507 5.034 4.527 -0.000 0.000 0.336 236 F C -0.320 175.200 175.800 -0.467 0.000 1.114 236 F CA -0.738 57.197 58.000 -0.108 0.000 0.987 236 F CB 1.052 39.997 39.000 -0.091 0.000 1.130 236 F HN 0.283 nan 8.300 nan 0.000 0.458 237 F N 0.758 120.775 119.950 0.112 0.000 2.520 237 F HA 0.618 5.145 4.527 -0.000 0.000 0.322 237 F C 0.146 175.803 175.800 -0.238 0.000 1.103 237 F CA -0.971 56.986 58.000 -0.072 0.000 0.926 237 F CB 2.249 41.236 39.000 -0.023 0.000 1.154 237 F HN 0.297 nan 8.300 nan 0.000 0.453 238 T N -0.231 114.190 114.554 -0.222 0.000 2.893 238 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 238 T C 0.571 175.087 174.700 -0.307 0.000 1.027 238 T CA -0.384 61.550 62.100 -0.277 0.000 0.988 238 T CB 1.225 69.800 68.868 -0.488 0.000 1.043 238 T HN 0.766 nan 8.240 nan 0.000 0.461 239 T N 1.279 115.688 114.554 -0.243 0.000 3.194 239 T HA 0.610 4.960 4.350 -0.000 0.000 0.251 239 T C 0.581 175.055 174.700 -0.377 0.000 1.132 239 T CA 0.219 62.157 62.100 -0.270 0.000 1.028 239 T CB -0.206 68.570 68.868 -0.153 0.000 0.976 239 T HN 1.045 nan 8.240 nan 0.000 0.535 240 A N 0.814 123.368 122.820 -0.443 0.000 2.569 240 A HA 0.555 4.875 4.320 -0.000 0.000 0.292 240 A C -0.561 176.945 177.584 -0.131 0.000 1.032 240 A CA -0.879 50.978 52.037 -0.300 0.000 0.669 240 A CB -0.249 18.720 19.000 -0.052 0.000 1.290 240 A HN 0.077 nan 8.150 nan 0.000 0.422 241 N N -0.386 118.314 118.700 0.001 0.000 2.725 241 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 241 N C -1.549 173.999 175.510 0.063 0.000 1.031 241 N CA 1.189 54.273 53.050 0.057 0.000 0.720 241 N CB -1.087 37.440 38.487 0.067 0.000 0.930 241 N HN 0.550 nan 8.380 nan 0.000 0.543 242 P HA -0.275 nan 4.420 nan 0.000 0.217 242 P C 1.226 178.557 177.300 0.052 0.000 1.151 242 P CA 1.700 64.796 63.100 -0.006 0.000 0.849 242 P CB 0.237 31.955 31.700 0.030 0.000 0.787 243 E N 1.386 121.618 120.200 0.055 0.000 2.046 243 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 243 E C 2.388 179.005 176.600 0.029 0.000 0.982 243 E CA 1.155 57.575 56.400 0.034 0.000 0.800 243 E CB -1.646 28.068 29.700 0.023 0.000 0.756 243 E HN 0.424 nan 8.360 nan 0.000 0.449 244 I N -1.612 118.978 120.570 0.034 0.000 2.454 244 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 244 I C 2.545 178.643 176.117 -0.033 0.000 1.156 244 I CA 1.075 62.371 61.300 -0.007 0.000 1.433 244 I CB -0.412 37.586 38.000 -0.002 0.000 1.082 244 I HN -0.041 nan 8.210 nan 0.000 0.432 245 F N 1.813 121.686 119.950 -0.127 0.000 2.113 245 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 245 F C 2.669 178.326 175.800 -0.238 0.000 1.103 245 F CA 1.804 59.699 58.000 -0.175 0.000 1.248 245 F CB -0.186 38.741 39.000 -0.122 0.000 0.999 245 F HN 0.083 nan 8.300 nan 0.000 0.475 246 Q N 0.161 120.051 119.800 0.150 0.000 2.096 246 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 246 Q C 2.067 177.990 176.000 -0.128 0.000 0.982 246 Q CA 1.952 57.757 55.803 0.003 0.000 0.850 246 Q CB -0.301 28.425 28.738 -0.020 0.000 0.901 246 Q HN 0.584 nan 8.270 nan 0.000 0.422 247 E N 0.660 120.780 120.200 -0.134 0.000 2.000 247 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 247 E C 2.100 178.520 176.600 -0.301 0.000 1.011 247 E CA 1.255 57.552 56.400 -0.172 0.000 0.836 247 E CB -0.283 29.336 29.700 -0.134 0.000 0.778 247 E HN 0.327 nan 8.360 nan 0.000 0.462 248 I N 1.322 121.630 120.570 -0.436 0.000 2.145 248 I HA -0.343 3.827 4.170 -0.000 0.000 0.244 248 I C 2.622 178.140 176.117 -0.999 0.000 1.075 248 I CA 1.338 62.164 61.300 -0.789 0.000 1.332 248 I CB -0.476 36.939 38.000 -0.975 0.000 1.033 248 I HN 0.131 nan 8.210 nan 0.000 0.410 249 A N -0.150 122.193 122.820 -0.794 0.000 1.933 249 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 249 A C 2.434 179.786 177.584 -0.386 0.000 1.175 249 A CA 2.047 53.699 52.037 -0.642 0.000 0.628 249 A CB -0.578 18.081 19.000 -0.568 0.000 0.814 249 A HN 0.413 nan 8.150 nan 0.000 0.444 250 S N -0.422 115.098 115.700 -0.300 0.000 2.453 250 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 250 S C 1.637 176.168 174.600 -0.115 0.000 1.005 250 S CA 1.092 59.183 58.200 -0.181 0.000 0.949 250 S CB -0.350 62.766 63.200 -0.140 0.000 0.774 250 S HN 0.585 nan 8.310 nan 0.000 0.510 251 I N -0.610 119.880 120.570 -0.133 0.000 2.339 251 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 251 I C 2.012 178.217 176.117 0.146 0.000 1.096 251 I CA 0.658 61.954 61.300 -0.007 0.000 1.408 251 I CB -0.345 37.657 38.000 0.003 0.000 1.092 251 I HN 0.312 nan 8.210 nan 0.000 0.423 252 W N 1.191 122.421 121.300 -0.116 0.000 2.358 252 W HA -0.085 4.575 4.660 -0.000 0.000 0.303 252 W C 1.959 178.416 176.519 -0.104 0.000 1.208 252 W CA 0.526 57.803 57.345 -0.113 0.000 1.274 252 W CB -1.049 28.322 29.460 -0.149 0.000 1.138 252 W HN 0.108 nan 8.180 nan 0.000 0.515 253 L N 0.670 121.955 121.223 0.103 0.000 2.612 253 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 253 L C 0.895 177.776 176.870 0.017 0.000 1.140 253 L CA 0.173 55.031 54.840 0.030 0.000 0.896 253 L CB -1.324 40.714 42.059 -0.036 0.000 1.065 253 L HN -0.043 nan 8.230 nan 0.000 0.447 254 K N 1.074 121.488 120.400 0.023 0.000 3.278 254 K HA -0.247 4.073 4.320 -0.000 0.000 0.270 254 K C -0.316 176.282 176.600 -0.003 0.000 0.955 254 K CA 0.661 56.955 56.287 0.012 0.000 0.723 254 K CB -1.821 30.690 32.500 0.019 0.000 1.382 254 K HN 0.712 nan 8.250 nan 0.000 0.461 255 Q N -1.949 117.836 119.800 -0.025 0.000 2.776 255 Q HA 0.261 4.601 4.340 -0.000 0.000 0.248 255 Q C -1.543 174.423 176.000 -0.058 0.000 0.990 255 Q CA -1.294 54.492 55.803 -0.028 0.000 0.953 255 Q CB 0.885 29.618 28.738 -0.009 0.000 1.801 255 Q HN 0.075 nan 8.270 nan 0.000 0.448 256 K N 1.888 122.257 120.400 -0.052 0.000 2.448 256 K HA 0.383 4.702 4.320 -0.000 0.000 0.278 256 K C -0.087 176.465 176.600 -0.080 0.000 1.009 256 K CA 0.156 56.401 56.287 -0.069 0.000 0.995 256 K CB 0.172 32.643 32.500 -0.048 0.000 0.917 256 K HN 0.550 nan 8.250 nan 0.000 0.481 257 I N -0.628 119.865 120.570 -0.128 0.000 2.730 257 I HA 0.337 4.507 4.170 -0.000 0.000 0.298 257 I C -0.969 175.068 176.117 -0.133 0.000 1.089 257 I CA -0.772 60.432 61.300 -0.160 0.000 1.041 257 I CB 1.907 39.671 38.000 -0.394 0.000 1.235 257 I HN 0.281 nan 8.210 nan 0.000 0.423 258 N N 4.445 123.105 118.700 -0.067 0.000 2.414 258 N HA 0.418 5.158 4.740 -0.000 0.000 0.256 258 N C -0.811 174.653 175.510 -0.077 0.000 1.029 258 N CA -0.277 52.740 53.050 -0.056 0.000 0.948 258 N CB 1.936 40.408 38.487 -0.024 0.000 1.102 258 N HN 0.506 nan 8.380 nan 0.000 0.496 259 V N 1.331 121.166 119.914 -0.132 0.000 2.612 259 V HA 0.333 4.453 4.120 -0.000 0.000 0.301 259 V C 0.439 176.404 176.094 -0.215 0.000 1.046 259 V CA -0.766 61.393 62.300 -0.235 0.000 0.946 259 V CB 1.962 33.569 31.823 -0.360 0.000 1.003 259 V HN 0.568 nan 8.190 nan 0.000 0.459 260 E N 2.050 122.076 120.200 -0.289 0.000 2.165 260 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 260 E C -0.863 175.703 176.600 -0.057 0.000 0.889 260 E CA -0.754 55.546 56.400 -0.168 0.000 0.756 260 E CB 0.844 30.390 29.700 -0.256 0.000 1.131 260 E HN 0.813 nan 8.360 nan 0.000 0.411 261 H N 4.512 123.542 119.070 -0.067 0.000 2.955 261 H HA 0.183 4.739 4.556 -0.000 0.000 0.290 261 H C -1.084 174.254 175.328 0.017 0.000 1.047 261 H CA 0.273 56.298 56.048 -0.038 0.000 1.484 261 H CB 0.248 29.993 29.762 -0.029 0.000 1.501 261 H HN 0.203 nan 8.280 nan 0.000 0.521 262 V N 4.593 124.600 119.914 0.155 0.000 2.815 262 V HA 0.272 4.392 4.120 -0.000 0.000 0.314 262 V C 0.080 176.243 176.094 0.116 0.000 1.064 262 V CA -0.621 61.770 62.300 0.151 0.000 0.952 262 V CB 2.283 34.112 31.823 0.010 0.000 1.020 262 V HN 0.890 nan 8.190 nan 0.000 0.439 263 T N 4.788 119.396 114.554 0.089 0.000 3.141 263 T HA 0.463 4.813 4.350 -0.000 0.000 0.377 263 T C -0.097 174.607 174.700 0.007 0.000 1.258 263 T CA -0.312 61.819 62.100 0.051 0.000 1.263 263 T CB 0.106 69.016 68.868 0.070 0.000 1.066 263 T HN 0.329 nan 8.240 nan 0.000 0.546 264 L N 0.000 121.193 121.223 -0.050 0.000 2.949 264 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 264 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 264 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502