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 1zxo_1_C DATA FIRST_RESID 2 DATA SEQUENCE ILIADSGSTK TDWCVVLNGA VIKRLGTKGI NPFFQSEEEI QQKLTASLLP DATA SEQUENCE QLPEGKFNAV YFYGAGCTPE KAPVLRRAIA DSLPVIGNIK ANSDXLAAAH DATA SEQUENCE GLCGQKAGIA CILGTGSNSC FYNGKEIVSN ISPLGFILGD EGSGAVLGKL DATA SEQUENCE LVGDILKNQL PATLKEEFLK QFDLTPPEII DRVYRQPFPN RFLASLSPFI DATA SEQUENCE AQHLEEPAIR QLVXNSFIAF FRRNVXQYDY KQYPVHFIGS IAYCYKEILQ DATA SEQUENCE DAARQTGIQI GKILQSPXEG LIQYHSQLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.365 176.117 0.413 0.000 1.063 2 I CA 0.000 61.510 61.300 0.351 0.000 1.566 2 I CB 0.000 38.217 38.000 0.361 0.000 1.214 3 L N 3.031 124.459 121.223 0.343 0.000 2.406 3 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 3 L C -1.298 175.703 176.870 0.218 0.000 0.982 3 L CA -0.197 54.798 54.840 0.259 0.000 0.843 3 L CB 1.379 43.441 42.059 0.005 0.000 1.225 3 L HN 0.556 nan 8.230 nan 0.000 0.412 4 I N 4.072 124.748 120.570 0.176 0.000 2.498 4 I HA 0.812 4.982 4.170 -0.000 0.000 0.301 4 I C 0.069 176.158 176.117 -0.048 0.000 0.984 4 I CA -0.576 60.767 61.300 0.071 0.000 1.204 4 I CB 1.856 39.892 38.000 0.061 0.000 1.362 4 I HN 0.768 nan 8.210 nan 0.000 0.471 5 A N 3.492 126.167 122.820 -0.242 0.000 2.455 5 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 5 A C -1.589 175.616 177.584 -0.632 0.000 1.040 5 A CA -0.449 51.170 52.037 -0.696 0.000 0.697 5 A CB 1.577 19.810 19.000 -1.278 0.000 1.265 5 A HN 0.694 nan 8.150 nan 0.000 0.407 6 D N 1.021 121.055 120.400 -0.610 0.000 2.473 6 D HA 0.493 5.133 4.640 -0.000 0.000 0.253 6 D C -0.804 175.231 176.300 -0.441 0.000 1.233 6 D CA 0.141 53.883 54.000 -0.431 0.000 0.908 6 D CB 1.582 42.227 40.800 -0.257 0.000 1.170 6 D HN 0.406 nan 8.370 nan 0.000 0.558 7 S N 2.674 118.107 115.700 -0.444 0.000 2.454 7 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 7 S C 0.438 174.961 174.600 -0.128 0.000 1.100 7 S CA -0.264 57.786 58.200 -0.251 0.000 1.087 7 S CB 1.073 64.173 63.200 -0.168 0.000 1.019 7 S HN 0.523 nan 8.310 nan 0.000 0.480 8 G N 1.585 110.337 108.800 -0.080 0.000 2.945 8 G HA2 0.434 4.394 3.960 -0.000 0.000 0.156 8 G HA3 0.434 4.394 3.960 -0.000 0.000 0.156 8 G C 0.172 175.059 174.900 -0.021 0.000 1.375 8 G CA 0.042 45.111 45.100 -0.052 0.000 1.039 8 G HN 1.193 nan 8.290 nan 0.000 0.586 9 S N -1.633 114.047 115.700 -0.032 0.000 2.751 9 S HA 0.361 4.831 4.470 -0.000 0.000 0.247 9 S C 0.613 175.164 174.600 -0.083 0.000 1.103 9 S CA 0.598 58.767 58.200 -0.051 0.000 1.090 9 S CB 0.262 63.423 63.200 -0.066 0.000 0.928 9 S HN 0.950 nan 8.310 nan 0.000 0.502 10 T N -2.284 112.240 114.554 -0.050 0.000 3.265 10 T HA 0.381 4.731 4.350 -0.000 0.000 0.263 10 T C -0.156 174.536 174.700 -0.014 0.000 0.862 10 T CA -0.201 61.871 62.100 -0.046 0.000 0.900 10 T CB 0.204 69.049 68.868 -0.039 0.000 1.260 10 T HN 0.387 nan 8.240 nan 0.000 0.547 11 K N 0.379 120.776 120.400 -0.004 0.000 2.579 11 K HA 0.594 4.914 4.320 -0.000 0.000 0.284 11 K C -1.945 174.664 176.600 0.014 0.000 0.990 11 K CA -0.451 55.849 56.287 0.021 0.000 0.880 11 K CB 2.320 34.828 32.500 0.015 0.000 1.488 11 K HN 0.042 nan 8.250 nan 0.000 0.425 12 T N 1.722 116.306 114.554 0.052 0.000 2.937 12 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 12 T C -1.661 173.020 174.700 -0.031 0.000 0.991 12 T CA -0.780 61.304 62.100 -0.028 0.000 0.990 12 T CB 0.940 69.859 68.868 0.086 0.000 0.991 12 T HN 0.583 nan 8.240 nan 0.000 0.440 13 D N 2.635 122.934 120.400 -0.168 0.000 2.256 13 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 13 D C -1.033 175.148 176.300 -0.197 0.000 1.062 13 D CA -0.533 53.431 54.000 -0.061 0.000 0.832 13 D CB 1.031 41.811 40.800 -0.033 0.000 1.135 13 D HN 0.361 nan 8.370 nan 0.000 0.484 14 W N 2.453 123.762 121.300 0.014 0.000 2.469 14 W HA 0.449 5.109 4.660 -0.000 0.000 0.320 14 W C -0.335 176.207 176.519 0.038 0.000 1.086 14 W CA -0.789 56.571 57.345 0.025 0.000 1.211 14 W CB 1.598 31.077 29.460 0.032 0.000 1.298 14 W HN 0.297 nan 8.180 nan 0.000 0.525 15 C N 3.668 123.106 119.300 0.229 0.000 2.386 15 C HA 0.353 4.813 4.460 -0.000 0.000 0.318 15 C C 0.066 175.182 174.990 0.211 0.000 1.128 15 C CA -0.982 58.142 59.018 0.177 0.000 1.438 15 C CB 0.022 27.824 27.740 0.103 0.000 1.987 15 C HN 0.474 nan 8.230 nan 0.000 0.426 16 V N 6.974 127.031 119.914 0.239 0.000 2.313 16 V HA 0.380 4.500 4.120 -0.000 0.000 0.252 16 V C 0.176 176.385 176.094 0.192 0.000 1.112 16 V CA 0.416 62.887 62.300 0.285 0.000 0.984 16 V CB 0.627 32.670 31.823 0.367 0.000 1.157 16 V HN 0.673 nan 8.190 nan 0.000 0.493 17 V N 8.401 128.420 119.914 0.175 0.000 2.465 17 V HA 0.640 4.760 4.120 -0.000 0.000 0.279 17 V C -0.527 175.634 176.094 0.111 0.000 1.045 17 V CA -0.539 61.834 62.300 0.123 0.000 0.938 17 V CB 1.646 33.535 31.823 0.109 0.000 0.986 17 V HN 0.857 nan 8.190 nan 0.000 0.467 18 L N 6.627 127.894 121.223 0.073 0.000 2.356 18 L HA 0.619 4.959 4.340 -0.000 0.000 0.277 18 L C 0.338 177.233 176.870 0.041 0.000 0.996 18 L CA 0.088 54.960 54.840 0.052 0.000 0.822 18 L CB 1.410 43.483 42.059 0.024 0.000 1.256 18 L HN 0.858 nan 8.230 nan 0.000 0.413 19 N N 4.448 123.172 118.700 0.040 0.000 2.714 19 N HA -0.240 4.500 4.740 -0.000 0.000 0.252 19 N C 0.966 176.493 175.510 0.027 0.000 1.014 19 N CA 1.187 54.255 53.050 0.029 0.000 0.735 19 N CB -0.716 37.782 38.487 0.018 0.000 0.924 19 N HN 1.269 nan 8.380 nan 0.000 0.540 20 G N -1.860 106.961 108.800 0.035 0.000 2.320 20 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 20 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 20 G C 0.168 175.087 174.900 0.032 0.000 1.033 20 G CA 0.862 45.980 45.100 0.029 0.000 0.620 20 G HN 1.097 nan 8.290 nan 0.000 0.517 21 A N -0.344 122.496 122.820 0.033 0.000 2.320 21 A HA 0.821 5.141 4.320 -0.000 0.000 0.334 21 A C 0.210 177.821 177.584 0.045 0.000 1.147 21 A CA 0.282 52.339 52.037 0.033 0.000 0.820 21 A CB 1.933 20.948 19.000 0.024 0.000 1.218 21 A HN 1.690 nan 8.150 nan 0.000 0.482 22 V N 4.364 124.306 119.914 0.046 0.000 2.432 22 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 22 V C 0.872 176.998 176.094 0.053 0.000 1.046 22 V CA 0.177 62.513 62.300 0.060 0.000 0.945 22 V CB 0.317 32.176 31.823 0.059 0.000 0.992 22 V HN 0.854 nan 8.190 nan 0.000 0.471 23 I N 3.385 123.991 120.570 0.061 0.000 3.603 23 I HA 0.457 4.627 4.170 -0.000 0.000 0.297 23 I C 0.576 176.726 176.117 0.055 0.000 1.269 23 I CA 0.280 61.608 61.300 0.048 0.000 1.361 23 I CB -0.152 37.869 38.000 0.036 0.000 1.063 23 I HN 0.643 nan 8.210 nan 0.000 0.448 24 K N 1.282 121.728 120.400 0.077 0.000 2.589 24 K HA 0.427 4.747 4.320 -0.000 0.000 0.265 24 K C -1.439 175.224 176.600 0.106 0.000 0.935 24 K CA -0.671 55.665 56.287 0.081 0.000 0.850 24 K CB 2.074 34.624 32.500 0.083 0.000 1.372 24 K HN 0.107 nan 8.250 nan 0.000 0.420 25 R N 4.832 125.389 120.500 0.095 0.000 2.435 25 R HA 0.449 4.789 4.340 -0.000 0.000 0.308 25 R C -1.104 175.267 176.300 0.120 0.000 0.975 25 R CA -0.493 55.674 56.100 0.113 0.000 0.867 25 R CB 0.773 31.120 30.300 0.078 0.000 1.171 25 R HN 0.503 nan 8.270 nan 0.000 0.470 26 L N 2.311 123.639 121.223 0.175 0.000 2.352 26 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 26 L C 0.609 177.618 176.870 0.232 0.000 1.034 26 L CA -1.103 53.830 54.840 0.155 0.000 0.806 26 L CB 2.008 44.122 42.059 0.091 0.000 1.244 26 L HN 0.705 nan 8.230 nan 0.000 0.447 27 G N -0.323 108.579 108.800 0.171 0.000 2.542 27 G HA2 0.667 4.627 3.960 -0.000 0.000 0.311 27 G HA3 0.667 4.627 3.960 -0.000 0.000 0.311 27 G C -0.896 174.116 174.900 0.186 0.000 1.298 27 G CA -0.233 44.983 45.100 0.194 0.000 0.973 27 G HN 0.647 nan 8.290 nan 0.000 0.487 28 T N -1.502 113.197 114.554 0.242 0.000 2.792 28 T HA 0.601 4.951 4.350 -0.000 0.000 0.303 28 T C -0.437 174.368 174.700 0.175 0.000 1.310 28 T CA -0.885 61.335 62.100 0.201 0.000 1.007 28 T CB 1.727 70.755 68.868 0.266 0.000 1.335 28 T HN 0.759 nan 8.240 nan 0.000 0.504 29 K N 1.028 121.507 120.400 0.132 0.000 2.230 29 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 29 K C 0.941 177.618 176.600 0.128 0.000 1.008 29 K CA -0.228 56.117 56.287 0.096 0.000 0.910 29 K CB -0.468 32.071 32.500 0.065 0.000 0.994 29 K HN 0.908 nan 8.250 nan 0.000 0.495 30 G N 0.689 109.537 108.800 0.080 0.000 2.732 30 G HA2 0.281 4.241 3.960 -0.000 0.000 0.244 30 G HA3 0.281 4.241 3.960 -0.000 0.000 0.244 30 G C -0.403 174.591 174.900 0.157 0.000 1.226 30 G CA -0.582 44.575 45.100 0.095 0.000 0.860 30 G HN 0.494 nan 8.290 nan 0.000 0.583 31 I N 1.381 122.077 120.570 0.211 0.000 2.499 31 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 31 I C -0.840 175.432 176.117 0.259 0.000 1.048 31 I CA -0.841 60.613 61.300 0.257 0.000 1.062 31 I CB 1.911 40.137 38.000 0.377 0.000 1.238 31 I HN 0.414 nan 8.210 nan 0.000 0.426 32 N N 8.478 127.325 118.700 0.245 0.000 2.629 32 N HA 0.286 5.026 4.740 -0.000 0.000 0.277 32 N C -2.194 173.451 175.510 0.225 0.000 1.188 32 N CA -1.151 52.062 53.050 0.272 0.000 0.835 32 N CB 2.873 41.614 38.487 0.423 0.000 1.420 32 N HN 0.188 nan 8.380 nan 0.000 0.542 33 P HA -0.110 nan 4.420 nan 0.000 0.226 33 P C 1.171 178.486 177.300 0.025 0.000 1.146 33 P CA 0.575 63.715 63.100 0.065 0.000 0.773 33 P CB 0.070 31.787 31.700 0.029 0.000 0.772 34 F N -0.646 119.177 119.950 -0.212 0.000 2.558 34 F HA 0.050 4.577 4.527 0.000 0.000 0.298 34 F C 1.311 176.724 175.800 -0.645 0.000 1.119 34 F CA 1.134 58.831 58.000 -0.504 0.000 1.451 34 F CB -0.031 38.495 39.000 -0.790 0.000 1.091 34 F HN -0.250 nan 8.300 nan 0.000 0.563 35 F N -1.571 118.584 119.950 0.342 0.000 2.729 35 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 35 F C 0.634 176.541 175.800 0.178 0.000 1.008 35 F CA -0.388 57.782 58.000 0.284 0.000 1.188 35 F CB -0.450 38.793 39.000 0.405 0.000 0.980 35 F HN -0.387 nan 8.300 nan 0.000 0.627 36 Q N 1.249 121.231 119.800 0.304 0.000 2.230 36 Q HA 0.474 4.814 4.340 -0.000 0.000 0.253 36 Q C 0.010 176.068 176.000 0.096 0.000 0.919 36 Q CA -0.707 55.208 55.803 0.186 0.000 0.908 36 Q CB 1.846 30.683 28.738 0.166 0.000 1.245 36 Q HN 0.202 nan 8.270 nan 0.000 0.437 37 S N 0.525 116.264 115.700 0.065 0.000 2.610 37 S HA 0.115 4.585 4.470 -0.000 0.000 0.273 37 S C 0.866 175.471 174.600 0.008 0.000 1.274 37 S CA -0.847 57.367 58.200 0.024 0.000 1.023 37 S CB 1.635 64.847 63.200 0.020 0.000 0.962 37 S HN 0.767 nan 8.310 nan 0.000 0.523 38 E N 1.145 121.337 120.200 -0.012 0.000 2.086 38 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 38 E C 1.770 178.358 176.600 -0.019 0.000 1.027 38 E CA 2.048 58.433 56.400 -0.025 0.000 0.830 38 E CB -0.273 29.408 29.700 -0.032 0.000 0.751 38 E HN 0.943 nan 8.360 nan 0.000 0.456 39 E N 0.196 120.389 120.200 -0.012 0.000 2.160 39 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 39 E C 2.034 178.634 176.600 -0.000 0.000 0.991 39 E CA 1.368 57.763 56.400 -0.008 0.000 0.810 39 E CB -0.039 29.658 29.700 -0.005 0.000 0.742 39 E HN 0.293 nan 8.360 nan 0.000 0.466 40 E N 0.121 120.328 120.200 0.012 0.000 2.072 40 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 40 E C 2.057 178.671 176.600 0.023 0.000 0.982 40 E CA 0.974 57.389 56.400 0.025 0.000 0.803 40 E CB -0.006 29.722 29.700 0.047 0.000 0.755 40 E HN 0.361 nan 8.360 nan 0.000 0.453 41 I N 1.121 121.701 120.570 0.016 0.000 2.546 41 I HA -0.211 3.959 4.170 -0.000 0.000 0.255 41 I C 2.741 178.849 176.117 -0.015 0.000 1.163 41 I CA 0.579 61.884 61.300 0.008 0.000 1.457 41 I CB -0.264 37.727 38.000 -0.015 0.000 1.092 41 I HN 0.240 nan 8.210 nan 0.000 0.434 42 Q N 1.033 120.818 119.800 -0.025 0.000 1.994 42 Q HA -0.206 4.134 4.340 -0.000 0.000 0.198 42 Q C 2.188 178.170 176.000 -0.030 0.000 0.976 42 Q CA 1.582 57.363 55.803 -0.037 0.000 0.828 42 Q CB -0.193 28.525 28.738 -0.034 0.000 0.894 42 Q HN 0.425 nan 8.270 nan 0.000 0.432 43 Q N 0.843 120.633 119.800 -0.017 0.000 2.062 43 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 43 Q C 2.096 178.088 176.000 -0.013 0.000 0.996 43 Q CA 1.813 57.608 55.803 -0.012 0.000 0.859 43 Q CB -0.234 28.503 28.738 -0.001 0.000 0.920 43 Q HN 0.278 nan 8.270 nan 0.000 0.415 44 K N -0.211 120.188 120.400 -0.001 0.000 2.097 44 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 44 K C 2.124 178.715 176.600 -0.015 0.000 1.049 44 K CA 0.621 56.912 56.287 0.006 0.000 0.933 44 K CB -0.096 32.425 32.500 0.035 0.000 0.717 44 K HN -0.004 nan 8.250 nan 0.000 0.442 45 L N 0.374 121.578 121.223 -0.032 0.000 1.973 45 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 45 L C 2.396 179.194 176.870 -0.121 0.000 1.073 45 L CA 2.032 56.819 54.840 -0.089 0.000 0.746 45 L CB -1.182 40.820 42.059 -0.094 0.000 0.891 45 L HN 0.177 nan 8.230 nan 0.000 0.433 46 T N -1.326 113.173 114.554 -0.091 0.000 2.822 46 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 46 T C 1.670 176.331 174.700 -0.066 0.000 1.064 46 T CA 1.435 63.487 62.100 -0.080 0.000 1.131 46 T CB -0.124 68.711 68.868 -0.056 0.000 0.858 46 T HN 0.444 nan 8.240 nan 0.000 0.483 47 A N -0.436 122.353 122.820 -0.053 0.000 1.903 47 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 47 A C 2.565 180.123 177.584 -0.045 0.000 1.185 47 A CA 1.508 53.522 52.037 -0.039 0.000 0.628 47 A CB -0.272 18.715 19.000 -0.022 0.000 0.830 47 A HN 0.516 nan 8.150 nan 0.000 0.446 48 S N -1.151 114.515 115.700 -0.057 0.000 2.502 48 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 48 S C 1.674 176.208 174.600 -0.110 0.000 1.061 48 S CA 0.646 58.811 58.200 -0.058 0.000 0.935 48 S CB -0.067 63.117 63.200 -0.028 0.000 0.809 48 S HN 0.354 nan 8.310 nan 0.000 0.510 49 L N 1.746 122.854 121.223 -0.191 0.000 2.121 49 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 49 L C 1.976 178.704 176.870 -0.236 0.000 1.077 49 L CA 1.053 55.699 54.840 -0.323 0.000 0.766 49 L CB -0.858 40.823 42.059 -0.630 0.000 0.931 49 L HN 0.199 nan 8.230 nan 0.000 0.452 50 L N 1.329 122.436 121.223 -0.193 0.000 2.011 50 L HA -0.210 4.130 4.340 -0.000 0.000 0.225 50 L C -0.536 176.298 176.870 -0.060 0.000 1.084 50 L CA 2.887 57.659 54.840 -0.114 0.000 0.791 50 L CB -2.239 39.769 42.059 -0.084 0.000 0.898 50 L HN 0.286 nan 8.230 nan 0.000 0.440 51 P HA -0.218 nan 4.420 nan 0.000 0.218 51 P C 1.572 178.858 177.300 -0.023 0.000 1.148 51 P CA 1.570 64.652 63.100 -0.029 0.000 0.822 51 P CB -0.065 31.618 31.700 -0.028 0.000 0.784 52 Q N -0.681 119.095 119.800 -0.040 0.000 2.123 52 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 52 Q C 1.116 177.116 176.000 0.000 0.000 0.966 52 Q CA 0.321 56.108 55.803 -0.026 0.000 0.845 52 Q CB -0.313 28.397 28.738 -0.047 0.000 0.907 52 Q HN 0.272 nan 8.270 nan 0.000 0.439 53 L N 2.445 123.670 121.223 0.005 0.000 2.492 53 L HA 0.059 4.399 4.340 -0.000 0.000 0.280 53 L C -1.905 175.012 176.870 0.078 0.000 1.240 53 L CA -1.305 53.591 54.840 0.092 0.000 0.831 53 L CB -0.262 41.907 42.059 0.182 0.000 1.100 53 L HN 0.111 nan 8.230 nan 0.000 0.505 54 P HA 0.150 nan 4.420 nan 0.000 0.290 54 P C -1.142 176.134 177.300 -0.041 0.000 1.276 54 P CA -0.745 62.358 63.100 0.005 0.000 0.808 54 P CB 0.845 32.538 31.700 -0.012 0.000 0.966 55 E N 1.748 121.926 120.200 -0.037 0.000 2.565 55 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 55 E C 0.576 177.111 176.600 -0.108 0.000 1.000 55 E CA -0.229 56.141 56.400 -0.049 0.000 0.964 55 E CB -0.359 29.320 29.700 -0.034 0.000 0.955 55 E HN 0.826 nan 8.360 nan 0.000 0.459 56 G N 1.270 110.013 108.800 -0.095 0.000 2.408 56 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.682 56 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.682 56 G C -1.148 173.661 174.900 -0.151 0.000 1.303 56 G CA -0.675 44.345 45.100 -0.133 0.000 0.966 56 G HN 0.518 nan 8.290 nan 0.000 0.560 57 K N -0.817 119.507 120.400 -0.126 0.000 2.095 57 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 57 K C -0.884 175.641 176.600 -0.125 0.000 0.977 57 K CA -0.495 55.775 56.287 -0.029 0.000 0.900 57 K CB 1.097 33.608 32.500 0.019 0.000 1.060 57 K HN 0.255 nan 8.250 nan 0.000 0.449 58 F N 1.197 121.151 119.950 0.006 0.000 2.415 58 F HA 0.233 4.760 4.527 0.000 0.000 0.348 58 F C 1.418 177.225 175.800 0.012 0.000 1.119 58 F CA -0.422 57.589 58.000 0.017 0.000 1.069 58 F CB 1.016 40.029 39.000 0.022 0.000 1.124 58 F HN 0.612 nan 8.300 nan 0.000 0.472 59 N N 1.849 120.651 118.700 0.169 0.000 2.205 59 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 59 N C -0.048 175.520 175.510 0.098 0.000 1.015 59 N CA 0.890 54.008 53.050 0.113 0.000 0.862 59 N CB 0.156 38.704 38.487 0.101 0.000 0.986 59 N HN 0.594 nan 8.380 nan 0.000 0.429 60 A N -0.138 122.755 122.820 0.121 0.000 2.583 60 A HA 0.423 4.743 4.320 -0.000 0.000 0.298 60 A C -1.661 175.869 177.584 -0.090 0.000 1.055 60 A CA -0.549 51.458 52.037 -0.051 0.000 0.714 60 A CB 1.309 20.228 19.000 -0.136 0.000 1.277 60 A HN -0.075 nan 8.150 nan 0.000 0.406 61 V N 2.503 122.254 119.914 -0.272 0.000 2.444 61 V HA 0.780 4.900 4.120 -0.000 0.000 0.294 61 V C -1.936 173.943 176.094 -0.358 0.000 1.022 61 V CA -0.558 61.631 62.300 -0.184 0.000 0.850 61 V CB 1.175 32.932 31.823 -0.108 0.000 0.992 61 V HN 0.800 nan 8.190 nan 0.000 0.426 62 Y N 7.118 127.335 120.300 -0.139 0.000 2.402 62 Y HA 0.528 5.078 4.550 0.000 0.000 0.332 62 Y C -0.293 175.389 175.900 -0.364 0.000 0.960 62 Y CA -0.793 57.128 58.100 -0.297 0.000 1.228 62 Y CB 1.401 39.550 38.460 -0.519 0.000 1.120 62 Y HN 0.716 nan 8.280 nan 0.000 0.491 63 F N 3.961 123.688 119.950 -0.371 0.000 2.399 63 F HA 0.653 5.180 4.527 0.000 0.000 0.334 63 F C -1.467 174.005 175.800 -0.546 0.000 1.097 63 F CA -1.114 56.659 58.000 -0.378 0.000 1.076 63 F CB 0.686 39.562 39.000 -0.207 0.000 1.162 63 F HN 0.331 nan 8.300 nan 0.000 0.495 64 Y N 2.627 122.426 120.300 -0.835 0.000 2.492 64 Y HA 0.716 5.266 4.550 -0.000 0.000 0.346 64 Y C 0.188 175.619 175.900 -0.782 0.000 0.997 64 Y CA -0.970 56.828 58.100 -0.502 0.000 1.025 64 Y CB 2.165 40.410 38.460 -0.359 0.000 1.263 64 Y HN 0.832 nan 8.280 nan 0.000 0.454 65 G N 0.229 108.949 108.800 -0.134 0.000 2.506 65 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 65 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 65 G C -1.741 173.197 174.900 0.064 0.000 1.425 65 G CA -0.428 44.623 45.100 -0.080 0.000 0.788 65 G HN 0.751 nan 8.290 nan 0.000 0.490 66 A N -0.912 121.950 122.820 0.070 0.000 2.386 66 A HA 0.628 4.948 4.320 -0.000 0.000 0.248 66 A C 1.646 179.300 177.584 0.117 0.000 1.082 66 A CA 1.198 53.282 52.037 0.077 0.000 0.789 66 A CB -0.008 19.035 19.000 0.072 0.000 1.025 66 A HN 2.793 nan 8.150 nan 0.000 0.490 67 G N -0.346 108.501 108.800 0.078 0.000 2.233 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.270 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.270 67 G C 0.492 175.470 174.900 0.130 0.000 1.011 67 G CA 0.609 45.758 45.100 0.082 0.000 0.762 67 G HN 1.465 nan 8.290 nan 0.000 0.511 68 C N 3.019 122.396 119.300 0.130 0.000 2.478 68 C HA 0.632 5.092 4.460 -0.000 0.000 0.471 68 C C 1.407 176.460 174.990 0.105 0.000 1.146 68 C CA 0.024 59.126 59.018 0.140 0.000 1.532 68 C CB -2.024 25.844 27.740 0.213 0.000 1.622 68 C HN 0.686 nan 8.230 nan 0.000 0.568 69 T N 1.530 116.141 114.554 0.094 0.000 2.904 69 T HA 0.280 4.630 4.350 -0.000 0.000 0.290 69 T C -0.993 173.744 174.700 0.061 0.000 1.018 69 T CA -1.281 60.865 62.100 0.076 0.000 1.075 69 T CB 1.154 70.072 68.868 0.083 0.000 0.986 69 T HN 0.371 nan 8.240 nan 0.000 0.523 70 P HA -0.188 nan 4.420 nan 0.000 0.221 70 P C 1.175 178.493 177.300 0.031 0.000 1.141 70 P CA 0.972 64.098 63.100 0.043 0.000 0.794 70 P CB 0.262 31.988 31.700 0.044 0.000 0.764 71 E N 0.791 121.010 120.200 0.032 0.000 2.072 71 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 71 E C 1.505 178.107 176.600 0.002 0.000 0.982 71 E CA 1.049 57.458 56.400 0.016 0.000 0.803 71 E CB 0.035 29.747 29.700 0.019 0.000 0.755 71 E HN 0.277 nan 8.360 nan 0.000 0.453 72 K N -0.308 120.099 120.400 0.012 0.000 2.358 72 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 72 K C 1.672 178.272 176.600 0.000 0.000 1.025 72 K CA 0.336 56.620 56.287 -0.005 0.000 1.104 72 K CB 0.748 33.248 32.500 0.000 0.000 0.855 72 K HN 0.003 nan 8.250 nan 0.000 0.531 73 A N 3.304 126.132 122.820 0.014 0.000 1.873 73 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 73 A C -0.481 177.091 177.584 -0.020 0.000 1.193 73 A CA 1.350 53.393 52.037 0.011 0.000 0.629 73 A CB -1.476 17.539 19.000 0.026 0.000 0.826 73 A HN 0.145 nan 8.150 nan 0.000 0.447 74 P HA -0.109 nan 4.420 nan 0.000 0.222 74 P C 1.469 178.740 177.300 -0.048 0.000 1.142 74 P CA 1.389 64.470 63.100 -0.032 0.000 0.788 74 P CB -0.255 31.431 31.700 -0.023 0.000 0.767 75 V N 0.406 120.289 119.914 -0.051 0.000 2.270 75 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 75 V C 2.751 178.787 176.094 -0.096 0.000 1.043 75 V CA 1.460 63.723 62.300 -0.062 0.000 1.014 75 V CB -1.128 30.663 31.823 -0.054 0.000 0.645 75 V HN 0.030 nan 8.190 nan 0.000 0.447 76 L N -0.271 120.871 121.223 -0.135 0.000 1.994 76 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 76 L C 2.670 179.427 176.870 -0.188 0.000 1.071 76 L CA 1.896 56.588 54.840 -0.247 0.000 0.745 76 L CB -1.459 40.359 42.059 -0.402 0.000 0.892 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 R N -0.464 119.960 120.500 -0.127 0.000 2.115 77 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 77 R C 2.357 178.607 176.300 -0.084 0.000 1.133 77 R CA 1.866 57.910 56.100 -0.094 0.000 0.935 77 R CB -0.358 29.905 30.300 -0.063 0.000 0.853 77 R HN 0.375 nan 8.270 nan 0.000 0.433 78 R N 0.020 120.477 120.500 -0.071 0.000 2.103 78 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 78 R C 2.451 178.710 176.300 -0.067 0.000 1.132 78 R CA 1.613 57.677 56.100 -0.059 0.000 0.925 78 R CB -0.678 29.593 30.300 -0.049 0.000 0.842 78 R HN 0.285 nan 8.270 nan 0.000 0.430 79 A N 1.397 124.170 122.820 -0.079 0.000 1.896 79 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 79 A C 2.224 179.755 177.584 -0.089 0.000 1.206 79 A CA 1.978 53.967 52.037 -0.081 0.000 0.647 79 A CB -0.850 18.091 19.000 -0.097 0.000 0.828 79 A HN 0.298 nan 8.150 nan 0.000 0.455 80 I N -0.498 120.006 120.570 -0.110 0.000 2.226 80 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 80 I C 2.989 179.055 176.117 -0.085 0.000 1.100 80 I CA 0.994 62.232 61.300 -0.103 0.000 1.374 80 I CB -0.529 37.409 38.000 -0.103 0.000 1.057 80 I HN 0.386 nan 8.210 nan 0.000 0.413 81 A N 1.180 123.956 122.820 -0.073 0.000 1.873 81 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 81 A C 1.800 179.356 177.584 -0.046 0.000 1.193 81 A CA 2.269 54.274 52.037 -0.054 0.000 0.629 81 A CB -0.711 18.261 19.000 -0.047 0.000 0.826 81 A HN 0.473 nan 8.150 nan 0.000 0.447 82 D N -0.373 119.999 120.400 -0.047 0.000 2.363 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 82 D C 1.487 177.761 176.300 -0.044 0.000 1.020 82 D CA 0.990 54.967 54.000 -0.039 0.000 0.892 82 D CB 0.109 40.888 40.800 -0.036 0.000 0.900 82 D HN 0.444 nan 8.370 nan 0.000 0.531 83 S N 0.001 115.666 115.700 -0.059 0.000 2.694 83 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 83 S C 0.715 175.271 174.600 -0.073 0.000 1.012 83 S CA -0.192 57.965 58.200 -0.071 0.000 0.896 83 S CB 0.733 63.875 63.200 -0.097 0.000 0.838 83 S HN 0.034 nan 8.310 nan 0.000 0.604 84 L N 2.916 124.084 121.223 -0.091 0.000 2.375 84 L HA 0.430 4.770 4.340 -0.000 0.000 0.268 84 L C -2.449 174.416 176.870 -0.007 0.000 1.058 84 L CA -2.226 52.565 54.840 -0.082 0.000 0.803 84 L CB -0.725 41.207 42.059 -0.211 0.000 1.212 84 L HN 0.067 nan 8.230 nan 0.000 0.451 85 P HA 0.181 nan 4.420 nan 0.000 0.252 85 P C -0.689 176.710 177.300 0.165 0.000 1.727 85 P CA -0.043 63.124 63.100 0.113 0.000 1.134 85 P CB 0.421 32.200 31.700 0.132 0.000 1.876 86 V N 4.889 124.853 119.914 0.083 0.000 2.581 86 V HA 0.352 4.472 4.120 -0.000 0.000 0.303 86 V C 1.535 177.657 176.094 0.046 0.000 1.041 86 V CA -0.461 61.887 62.300 0.080 0.000 0.907 86 V CB 1.998 33.827 31.823 0.010 0.000 0.994 86 V HN 0.394 nan 8.190 nan 0.000 0.442 87 I N 0.064 120.663 120.570 0.050 0.000 4.442 87 I HA 0.575 4.745 4.170 -0.000 0.000 0.331 87 I C 0.794 176.922 176.117 0.018 0.000 1.364 87 I CA 0.012 61.329 61.300 0.028 0.000 1.207 87 I CB 0.502 38.520 38.000 0.030 0.000 1.298 87 I HN 0.588 nan 8.210 nan 0.000 0.463 88 G N 2.223 111.032 108.800 0.015 0.000 2.849 88 G HA2 0.303 4.263 3.960 -0.000 0.000 0.174 88 G HA3 0.303 4.263 3.960 -0.000 0.000 0.174 88 G C -0.599 174.280 174.900 -0.035 0.000 1.370 88 G CA -0.609 44.489 45.100 -0.002 0.000 1.040 88 G HN 0.354 nan 8.290 nan 0.000 0.582 89 N N 0.689 119.349 118.700 -0.067 0.000 2.419 89 N HA 0.259 4.999 4.740 -0.000 0.000 0.277 89 N C -0.165 175.234 175.510 -0.185 0.000 1.006 89 N CA -0.505 52.489 53.050 -0.093 0.000 0.923 89 N CB 2.264 40.714 38.487 -0.062 0.000 1.140 89 N HN 0.490 nan 8.380 nan 0.000 0.488 90 I N -1.383 119.099 120.570 -0.147 0.000 2.499 90 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 90 I C -0.415 175.608 176.117 -0.156 0.000 0.992 90 I CA -0.426 60.768 61.300 -0.178 0.000 1.297 90 I CB 0.760 38.692 38.000 -0.114 0.000 1.410 90 I HN 0.335 nan 8.210 nan 0.000 0.507 91 K N 4.415 124.709 120.400 -0.177 0.000 2.464 91 K HA 0.820 5.140 4.320 -0.000 0.000 0.253 91 K C -1.310 175.258 176.600 -0.053 0.000 0.933 91 K CA -0.662 55.571 56.287 -0.090 0.000 0.801 91 K CB 2.742 35.213 32.500 -0.048 0.000 1.271 91 K HN 0.897 nan 8.250 nan 0.000 0.430 92 A N 2.632 125.449 122.820 -0.005 0.000 2.359 92 A HA 0.747 5.067 4.320 -0.000 0.000 0.303 92 A C -1.123 176.502 177.584 0.069 0.000 1.066 92 A CA -0.693 51.380 52.037 0.061 0.000 0.730 92 A CB 0.572 19.602 19.000 0.051 0.000 1.211 92 A HN 0.807 nan 8.150 nan 0.000 0.439 93 N N -0.028 118.727 118.700 0.092 0.000 2.708 93 N HA 0.562 5.302 4.740 -0.000 0.000 0.257 93 N C -0.426 175.192 175.510 0.181 0.000 1.373 93 N CA -0.439 52.697 53.050 0.143 0.000 0.843 93 N CB 1.501 40.108 38.487 0.200 0.000 1.503 93 N HN 0.699 nan 8.380 nan 0.000 0.504 94 S N -0.623 115.143 115.700 0.109 0.000 2.569 94 S HA 0.104 4.574 4.470 -0.000 0.000 0.274 94 S C -0.082 174.523 174.600 0.009 0.000 1.353 94 S CA -0.430 57.804 58.200 0.057 0.000 1.023 94 S CB -0.131 63.078 63.200 0.014 0.000 0.876 94 S HN 0.580 nan 8.310 nan 0.000 0.540 98 A N 0.557 122.924 122.820 -0.755 0.000 2.032 98 A HA 0.040 4.360 4.320 -0.000 0.000 0.221 98 A C 2.118 179.316 177.584 -0.643 0.000 1.165 98 A CA 2.525 53.957 52.037 -1.008 0.000 0.645 98 A CB -0.759 17.764 19.000 -0.795 0.000 0.807 98 A HN 0.677 nan 8.150 nan 0.000 0.453 99 A N -0.741 121.785 122.820 -0.490 0.000 1.943 99 A HA 0.423 4.743 4.320 -0.000 0.000 0.213 99 A C 2.446 179.784 177.584 -0.410 0.000 1.181 99 A CA 1.346 53.165 52.037 -0.363 0.000 0.653 99 A CB -0.874 17.970 19.000 -0.260 0.000 0.833 99 A HN 0.944 nan 8.150 nan 0.000 0.451 100 A N -0.123 122.356 122.820 -0.568 0.000 1.883 100 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 100 A C 1.945 179.078 177.584 -0.751 0.000 1.186 100 A CA 1.826 53.401 52.037 -0.769 0.000 0.624 100 A CB -1.122 17.155 19.000 -1.205 0.000 0.822 100 A HN 0.745 nan 8.150 nan 0.000 0.444 101 H N -1.370 117.182 119.070 -0.864 0.000 2.270 101 H HA -0.079 4.477 4.556 0.000 0.000 0.299 101 H C 2.445 177.500 175.328 -0.455 0.000 1.077 101 H CA 0.469 56.039 56.048 -0.798 0.000 1.294 101 H CB -0.250 28.813 29.762 -1.165 0.000 1.371 101 H HN 0.543 nan 8.280 nan 0.000 0.491 102 G N 0.309 108.940 108.800 -0.282 0.000 2.479 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 102 G C 1.474 176.277 174.900 -0.163 0.000 1.115 102 G CA 0.677 45.660 45.100 -0.195 0.000 0.757 102 G HN 0.236 nan 8.290 nan 0.000 0.560 103 L N -1.109 120.004 121.223 -0.183 0.000 2.575 103 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 103 L C 1.808 178.599 176.870 -0.133 0.000 1.075 103 L CA 0.108 54.835 54.840 -0.188 0.000 0.867 103 L CB 0.514 42.481 42.059 -0.154 0.000 1.097 103 L HN 0.222 nan 8.230 nan 0.000 0.485 104 C N -1.271 118.019 119.300 -0.016 0.000 3.449 104 C HA 0.442 4.902 4.460 -0.000 0.000 0.404 104 C C 1.959 177.091 174.990 0.236 0.000 1.383 104 C CA -0.077 59.043 59.018 0.169 0.000 1.936 104 C CB 0.163 28.145 27.740 0.403 0.000 2.738 104 C HN 0.691 nan 8.230 nan 0.000 0.663 105 G N 1.562 110.481 108.800 0.198 0.000 2.704 105 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.344 105 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.344 105 G C 0.887 176.034 174.900 0.412 0.000 1.200 105 G CA 1.737 47.022 45.100 0.309 0.000 0.962 105 G HN 0.416 nan 8.290 nan 0.000 0.552 106 Q N 0.160 120.079 119.800 0.197 0.000 2.376 106 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 106 Q C 1.493 177.501 176.000 0.013 0.000 0.921 106 Q CA 0.710 56.567 55.803 0.089 0.000 0.911 106 Q CB 0.118 28.857 28.738 0.002 0.000 1.032 106 Q HN 0.489 nan 8.270 nan 0.000 0.510 107 K N -0.156 120.278 120.400 0.056 0.000 2.140 107 K HA 0.504 4.824 4.320 -0.000 0.000 0.237 107 K C -0.621 175.955 176.600 -0.040 0.000 1.045 107 K CA -0.076 56.227 56.287 0.027 0.000 0.896 107 K CB 0.494 33.047 32.500 0.087 0.000 1.122 107 K HN 0.063 nan 8.250 nan 0.000 0.503 108 A N 0.121 122.947 122.820 0.009 0.000 2.288 108 A HA 0.686 5.006 4.320 -0.000 0.000 0.320 108 A C 0.033 177.721 177.584 0.173 0.000 1.217 108 A CA -0.052 51.946 52.037 -0.065 0.000 0.840 108 A CB 1.064 20.058 19.000 -0.010 0.000 1.179 108 A HN 0.642 nan 8.150 nan 0.000 0.504 109 G N 0.517 109.357 108.800 0.066 0.000 2.721 109 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 109 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 109 G C -1.380 173.538 174.900 0.030 0.000 1.383 109 G CA -0.558 44.644 45.100 0.169 0.000 0.788 109 G HN 0.461 nan 8.290 nan 0.000 0.500 110 I N 1.772 122.342 120.570 -0.000 0.000 2.307 110 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 110 I C 0.829 176.857 176.117 -0.147 0.000 1.021 110 I CA -0.712 60.519 61.300 -0.115 0.000 1.224 110 I CB 0.559 38.502 38.000 -0.094 0.000 1.376 110 I HN 0.614 nan 8.210 nan 0.000 0.470 111 A N 6.133 128.845 122.820 -0.179 0.000 2.271 111 A HA 0.705 5.025 4.320 -0.000 0.000 0.288 111 A C -0.580 176.868 177.584 -0.228 0.000 1.094 111 A CA -0.217 51.712 52.037 -0.180 0.000 0.828 111 A CB 0.936 19.813 19.000 -0.205 0.000 1.091 111 A HN 0.768 nan 8.150 nan 0.000 0.493 112 C N 0.780 119.916 119.300 -0.273 0.000 2.871 112 C HA 0.458 4.918 4.460 -0.000 0.000 0.378 112 C C -0.755 174.160 174.990 -0.126 0.000 1.052 112 C CA -0.476 58.374 59.018 -0.281 0.000 1.250 112 C CB 0.316 27.478 27.740 -0.964 0.000 1.689 112 C HN 0.709 nan 8.230 nan 0.000 0.506 113 I N 3.663 124.209 120.570 -0.040 0.000 2.378 113 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 113 I C -0.882 175.195 176.117 -0.067 0.000 0.992 113 I CA -0.532 60.751 61.300 -0.029 0.000 1.154 113 I CB 1.461 39.429 38.000 -0.054 0.000 1.315 113 I HN 0.273 nan 8.210 nan 0.000 0.448 114 L N 6.156 127.349 121.223 -0.049 0.000 2.408 114 L HA 0.641 4.981 4.340 -0.000 0.000 0.257 114 L C 0.263 177.095 176.870 -0.064 0.000 1.053 114 L CA 0.258 55.010 54.840 -0.147 0.000 0.922 114 L CB 0.857 42.759 42.059 -0.262 0.000 1.261 114 L HN 0.788 nan 8.230 nan 0.000 0.458 115 G N 0.083 108.854 108.800 -0.048 0.000 3.310 115 G HA2 0.245 4.205 3.960 -0.000 0.000 0.174 115 G HA3 0.245 4.205 3.960 -0.000 0.000 0.174 115 G C 0.605 175.500 174.900 -0.008 0.000 1.097 115 G CA 0.463 45.552 45.100 -0.018 0.000 0.795 115 G HN 0.192 nan 8.290 nan 0.000 0.670 116 T N 0.602 115.149 114.554 -0.012 0.000 2.665 116 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 116 T C 1.440 176.143 174.700 0.005 0.000 1.035 116 T CA 1.868 63.960 62.100 -0.012 0.000 1.151 116 T CB -0.586 68.266 68.868 -0.027 0.000 0.862 116 T HN 0.674 nan 8.240 nan 0.000 0.438 117 G N 0.162 108.967 108.800 0.009 0.000 2.857 117 G HA2 0.579 4.539 3.960 -0.000 0.000 0.217 117 G HA3 0.579 4.539 3.960 -0.000 0.000 0.217 117 G C -0.608 174.286 174.900 -0.009 0.000 1.357 117 G CA -0.029 45.087 45.100 0.027 0.000 1.033 117 G HN 0.559 nan 8.290 nan 0.000 0.571 118 S N -1.898 113.802 115.700 0.000 0.000 2.607 118 S HA 0.710 5.180 4.470 -0.000 0.000 0.273 118 S C -1.072 173.556 174.600 0.046 0.000 1.148 118 S CA -0.810 57.355 58.200 -0.058 0.000 0.833 118 S CB 2.074 65.191 63.200 -0.138 0.000 1.130 118 S HN 0.903 nan 8.310 nan 0.000 0.470 119 N N -0.567 118.184 118.700 0.084 0.000 3.049 119 N HA 0.471 5.211 4.740 -0.000 0.000 0.244 119 N C -1.718 173.940 175.510 0.245 0.000 1.203 119 N CA -0.243 52.913 53.050 0.177 0.000 0.945 119 N CB 1.783 40.316 38.487 0.075 0.000 1.616 119 N HN 1.009 nan 8.380 nan 0.000 0.505 120 S N 0.154 116.014 115.700 0.267 0.000 2.661 120 S HA 0.926 5.396 4.470 -0.000 0.000 0.285 120 S C -0.591 174.086 174.600 0.127 0.000 1.138 120 S CA -0.512 57.819 58.200 0.219 0.000 0.855 120 S CB 1.499 64.910 63.200 0.353 0.000 1.136 120 S HN 1.053 nan 8.310 nan 0.000 0.484 121 C N -0.683 118.521 119.300 -0.161 0.000 3.231 121 C HA 0.806 5.266 4.460 -0.000 0.000 0.343 121 C C -1.891 172.731 174.990 -0.612 0.000 1.349 121 C CA -1.042 57.805 59.018 -0.285 0.000 1.209 121 C CB 0.054 27.732 27.740 -0.103 0.000 1.475 121 C HN 1.063 nan 8.230 nan 0.000 0.460 122 F N 2.476 122.092 119.950 -0.557 0.000 2.427 122 F HA 0.679 5.206 4.527 -0.000 0.000 0.348 122 F C -1.000 174.717 175.800 -0.140 0.000 1.125 122 F CA -1.015 56.718 58.000 -0.444 0.000 0.989 122 F CB 0.895 39.670 39.000 -0.375 0.000 1.165 122 F HN 0.849 nan 8.300 nan 0.000 0.442 123 Y N 6.542 126.284 120.300 -0.929 0.000 2.341 123 Y HA 0.294 4.844 4.550 -0.000 0.000 0.337 123 Y C 0.556 175.840 175.900 -1.026 0.000 1.014 123 Y CA -1.307 56.360 58.100 -0.721 0.000 1.111 123 Y CB 1.184 39.420 38.460 -0.373 0.000 1.194 123 Y HN 0.727 nan 8.280 nan 0.000 0.462 124 N N 2.692 120.783 118.700 -1.015 0.000 2.214 124 N HA 0.332 5.072 4.740 -0.000 0.000 0.214 124 N C 0.868 176.003 175.510 -0.624 0.000 1.132 124 N CA 0.338 52.941 53.050 -0.744 0.000 0.856 124 N CB 0.695 38.935 38.487 -0.412 0.000 1.020 124 N HN 0.892 nan 8.380 nan 0.000 0.509 125 G N 1.387 109.504 108.800 -1.138 0.000 2.376 125 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.208 125 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.208 125 G C 0.734 175.293 174.900 -0.569 0.000 1.032 125 G CA 0.240 44.889 45.100 -0.752 0.000 0.641 125 G HN 0.291 nan 8.290 nan 0.000 0.503 126 K N 0.629 120.773 120.400 -0.427 0.000 2.225 126 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 126 K C 1.005 177.715 176.600 0.184 0.000 1.047 126 K CA 1.403 57.654 56.287 -0.060 0.000 0.970 126 K CB 0.176 32.659 32.500 -0.029 0.000 0.939 126 K HN 0.589 nan 8.250 nan 0.000 0.472 127 E N -0.236 120.031 120.200 0.111 0.000 2.394 127 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 127 E C -0.825 175.929 176.600 0.257 0.000 1.065 127 E CA -0.696 55.901 56.400 0.328 0.000 0.885 127 E CB 0.625 30.436 29.700 0.185 0.000 1.659 127 E HN 0.020 nan 8.360 nan 0.000 0.462 128 I N 1.358 122.020 120.570 0.153 0.000 2.396 128 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 128 I C 1.002 177.149 176.117 0.050 0.000 0.999 128 I CA -0.418 60.922 61.300 0.067 0.000 1.310 128 I CB 1.786 39.787 38.000 0.001 0.000 1.404 128 I HN 0.467 nan 8.210 nan 0.000 0.496 129 V N 4.432 124.376 119.914 0.051 0.000 2.854 129 V HA 0.133 4.253 4.120 -0.000 0.000 0.236 129 V C 0.753 176.932 176.094 0.141 0.000 1.157 129 V CA 0.717 63.075 62.300 0.098 0.000 1.187 129 V CB 1.099 32.998 31.823 0.127 0.000 0.949 129 V HN 0.805 nan 8.190 nan 0.000 0.488 130 S N 1.804 117.633 115.700 0.214 0.000 2.475 130 S HA 0.622 5.092 4.470 -0.000 0.000 0.298 130 S C -0.649 174.133 174.600 0.304 0.000 1.119 130 S CA -0.428 57.930 58.200 0.263 0.000 1.085 130 S CB 1.283 64.695 63.200 0.352 0.000 1.028 130 S HN 0.602 nan 8.310 nan 0.000 0.489 131 N N 2.274 121.119 118.700 0.243 0.000 2.653 131 N HA 0.299 5.039 4.740 -0.000 0.000 0.261 131 N C -1.677 173.929 175.510 0.161 0.000 1.216 131 N CA -0.454 52.731 53.050 0.225 0.000 0.784 131 N CB 0.404 38.966 38.487 0.126 0.000 1.327 131 N HN 0.602 nan 8.380 nan 0.000 0.539 132 I N 2.085 122.751 120.570 0.160 0.000 2.680 132 I HA -0.018 4.152 4.170 -0.000 0.000 0.286 132 I C 0.426 176.579 176.117 0.061 0.000 1.144 132 I CA 0.599 61.915 61.300 0.026 0.000 1.370 132 I CB -0.201 37.738 38.000 -0.102 0.000 1.420 132 I HN 0.451 nan 8.210 nan 0.000 0.540 133 S N 10.436 126.164 115.700 0.047 0.000 2.629 133 S HA 0.002 4.472 4.470 -0.000 0.000 0.302 133 S C -0.786 173.849 174.600 0.057 0.000 1.244 133 S CA -0.766 57.465 58.200 0.053 0.000 1.098 133 S CB 0.172 63.396 63.200 0.040 0.000 0.858 133 S HN 0.535 nan 8.310 nan 0.000 0.502 134 P HA -0.153 nan 4.420 nan 0.000 0.217 134 P C 0.590 177.931 177.300 0.069 0.000 1.151 134 P CA 1.206 64.365 63.100 0.098 0.000 0.849 134 P CB -0.077 31.691 31.700 0.113 0.000 0.787 135 L N -4.208 117.045 121.223 0.050 0.000 4.609 135 L HA -0.161 4.179 4.340 -0.000 0.000 0.396 135 L C 0.814 177.695 176.870 0.019 0.000 1.028 135 L CA 0.022 54.879 54.840 0.028 0.000 1.232 135 L CB -2.331 39.739 42.059 0.018 0.000 2.071 135 L HN 0.462 nan 8.230 nan 0.000 0.613 136 G N 0.128 108.955 108.800 0.045 0.000 2.828 136 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.463 136 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.463 136 G C -0.027 174.921 174.900 0.080 0.000 1.394 136 G CA 0.211 45.348 45.100 0.062 0.000 0.862 136 G HN 0.816 nan 8.290 nan 0.000 0.540 137 F N -0.845 119.125 119.950 0.033 0.000 2.811 137 F HA 0.539 5.066 4.527 -0.000 0.000 0.301 137 F C 1.853 177.670 175.800 0.028 0.000 1.151 137 F CA 0.838 58.855 58.000 0.028 0.000 1.412 137 F CB -0.117 38.898 39.000 0.024 0.000 1.113 137 F HN 0.310 nan 8.300 nan 0.000 0.579 138 I N -0.260 119.948 120.570 -0.604 0.000 3.194 138 I HA -0.005 4.165 4.170 -0.000 0.000 0.271 138 I C 1.888 177.890 176.117 -0.191 0.000 1.150 138 I CA 0.341 61.337 61.300 -0.507 0.000 1.440 138 I CB 0.006 37.649 38.000 -0.596 0.000 1.276 138 I HN 0.080 nan 8.210 nan 0.000 0.457 139 L N 0.109 121.249 121.223 -0.139 0.000 2.418 139 L HA 0.203 4.543 4.340 -0.000 0.000 0.218 139 L C 1.407 178.266 176.870 -0.019 0.000 1.125 139 L CA 0.891 55.694 54.840 -0.061 0.000 0.835 139 L CB -0.258 41.773 42.059 -0.046 0.000 0.953 139 L HN 0.419 nan 8.230 nan 0.000 0.454 140 G N -1.842 106.958 108.800 0.000 0.000 3.307 140 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.147 140 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.147 140 G C -0.578 174.370 174.900 0.080 0.000 1.183 140 G CA 0.133 45.258 45.100 0.042 0.000 1.485 140 G HN 0.030 nan 8.290 nan 0.000 0.726 141 D N 1.417 121.878 120.400 0.102 0.000 2.860 141 D HA -0.108 4.532 4.640 -0.000 0.000 0.229 141 D C 0.253 176.628 176.300 0.125 0.000 1.169 141 D CA 1.414 55.486 54.000 0.120 0.000 0.737 141 D CB -0.745 40.127 40.800 0.120 0.000 1.080 141 D HN 0.507 nan 8.370 nan 0.000 0.424 142 E N -0.454 119.844 120.200 0.162 0.000 2.760 142 E HA 0.235 4.585 4.350 -0.000 0.000 0.268 142 E C 1.778 178.460 176.600 0.136 0.000 0.935 142 E CA 1.422 57.928 56.400 0.177 0.000 0.960 142 E CB -0.057 29.777 29.700 0.223 0.000 0.931 142 E HN 0.350 nan 8.360 nan 0.000 0.483 143 G N 2.219 111.094 108.800 0.126 0.000 2.212 143 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 143 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 143 G C 0.486 175.405 174.900 0.032 0.000 0.978 143 G CA 0.512 45.678 45.100 0.110 0.000 0.632 143 G HN 0.891 nan 8.290 nan 0.000 0.537 144 S N 0.346 116.054 115.700 0.014 0.000 2.585 144 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 144 S C 1.924 176.558 174.600 0.057 0.000 1.339 144 S CA 0.657 58.866 58.200 0.015 0.000 1.028 144 S CB 1.296 64.518 63.200 0.037 0.000 0.906 144 S HN 1.529 nan 8.310 nan 0.000 0.528 145 G N 2.276 111.107 108.800 0.051 0.000 2.440 145 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 145 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 145 G C 1.605 176.517 174.900 0.019 0.000 1.154 145 G CA 0.917 46.054 45.100 0.061 0.000 0.767 145 G HN 1.150 nan 8.290 nan 0.000 0.552 146 A N 0.094 122.916 122.820 0.003 0.000 1.877 146 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 146 A C 2.613 180.211 177.584 0.023 0.000 1.186 146 A CA 1.901 53.918 52.037 -0.033 0.000 0.620 146 A CB -0.688 18.294 19.000 -0.030 0.000 0.822 146 A HN 0.282 nan 8.150 nan 0.000 0.443 147 V N 0.309 120.271 119.914 0.081 0.000 2.407 147 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 147 V C 2.531 178.649 176.094 0.040 0.000 1.055 147 V CA 1.846 64.203 62.300 0.095 0.000 1.049 147 V CB -0.797 31.084 31.823 0.096 0.000 0.662 147 V HN 0.558 nan 8.190 nan 0.000 0.455 148 L N 0.303 121.536 121.223 0.017 0.000 2.083 148 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 148 L C 2.628 179.479 176.870 -0.031 0.000 1.083 148 L CA 1.641 56.466 54.840 -0.025 0.000 0.752 148 L CB -1.170 40.868 42.059 -0.034 0.000 0.899 148 L HN 0.478 nan 8.230 nan 0.000 0.433 149 G N 0.083 108.862 108.800 -0.035 0.000 2.433 149 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 149 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 149 G C 1.629 176.486 174.900 -0.071 0.000 1.186 149 G CA 0.827 45.878 45.100 -0.081 0.000 0.779 149 G HN 0.251 nan 8.290 nan 0.000 0.543 150 K N 0.051 120.438 120.400 -0.022 0.000 2.015 150 K HA -0.105 4.215 4.320 -0.000 0.000 0.216 150 K C 2.584 179.181 176.600 -0.006 0.000 1.052 150 K CA 1.583 57.884 56.287 0.024 0.000 0.937 150 K CB -0.406 32.163 32.500 0.113 0.000 0.719 150 K HN 0.326 nan 8.250 nan 0.000 0.446 151 L N 0.684 121.901 121.223 -0.011 0.000 2.079 151 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 151 L C 2.624 179.455 176.870 -0.066 0.000 1.081 151 L CA 0.706 55.527 54.840 -0.032 0.000 0.752 151 L CB -0.552 41.484 42.059 -0.039 0.000 0.896 151 L HN 0.311 nan 8.230 nan 0.000 0.433 152 L N -0.380 120.792 121.223 -0.085 0.000 2.023 152 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 152 L C 2.355 179.091 176.870 -0.223 0.000 1.073 152 L CA 1.369 56.129 54.840 -0.134 0.000 0.745 152 L CB -0.452 41.548 42.059 -0.099 0.000 0.900 152 L HN -0.066 nan 8.230 nan 0.000 0.435 153 V N 0.134 119.921 119.914 -0.211 0.000 2.982 153 V HA -0.158 3.962 4.120 -0.000 0.000 0.265 153 V C 2.169 178.185 176.094 -0.130 0.000 1.122 153 V CA 1.670 63.838 62.300 -0.219 0.000 1.143 153 V CB -0.781 30.979 31.823 -0.105 0.000 0.726 153 V HN 0.657 nan 8.190 nan 0.000 0.507 154 G N -0.740 108.006 108.800 -0.089 0.000 2.404 154 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.213 154 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.213 154 G C 1.172 176.033 174.900 -0.065 0.000 1.189 154 G CA 0.820 45.892 45.100 -0.046 0.000 0.796 154 G HN 0.550 nan 8.290 nan 0.000 0.532 155 D N 0.661 121.008 120.400 -0.087 0.000 2.178 155 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 155 D C 2.513 178.745 176.300 -0.113 0.000 0.974 155 D CA 0.201 54.151 54.000 -0.084 0.000 0.841 155 D CB -0.019 40.733 40.800 -0.080 0.000 0.953 155 D HN 0.179 nan 8.370 nan 0.000 0.478 156 I N 0.399 120.854 120.570 -0.191 0.000 2.090 156 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 156 I C 1.915 177.953 176.117 -0.132 0.000 1.064 156 I CA 0.793 61.952 61.300 -0.236 0.000 1.324 156 I CB -0.821 36.874 38.000 -0.508 0.000 1.044 156 I HN 0.053 nan 8.210 nan 0.000 0.399 157 L N 0.412 121.569 121.223 -0.109 0.000 2.642 157 L HA -0.127 4.213 4.340 -0.000 0.000 0.236 157 L C 1.692 178.549 176.870 -0.022 0.000 1.169 157 L CA 1.369 56.184 54.840 -0.041 0.000 0.851 157 L CB -1.121 40.931 42.059 -0.012 0.000 0.968 157 L HN 0.185 nan 8.230 nan 0.000 0.453 158 K N -0.581 119.799 120.400 -0.033 0.000 2.469 158 K HA 0.222 4.542 4.320 -0.000 0.000 0.204 158 K C 0.304 176.891 176.600 -0.021 0.000 1.047 158 K CA 0.005 56.281 56.287 -0.020 0.000 1.072 158 K CB 0.069 32.558 32.500 -0.018 0.000 0.863 158 K HN 0.206 nan 8.250 nan 0.000 0.530 159 N N 0.146 118.829 118.700 -0.028 0.000 2.714 159 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 159 N C 0.206 175.702 175.510 -0.023 0.000 1.117 159 N CA 0.322 53.359 53.050 -0.022 0.000 0.719 159 N CB -0.686 37.794 38.487 -0.012 0.000 1.081 159 N HN 0.156 nan 8.380 nan 0.000 0.557 160 Q N 0.299 120.080 119.800 -0.032 0.000 2.444 160 Q HA 0.303 4.643 4.340 -0.000 0.000 0.206 160 Q C 0.104 176.086 176.000 -0.029 0.000 0.948 160 Q CA 0.760 56.546 55.803 -0.028 0.000 0.946 160 Q CB 0.446 29.165 28.738 -0.032 0.000 1.027 160 Q HN 0.505 nan 8.270 nan 0.000 0.513 161 L N -0.673 120.530 121.223 -0.033 0.000 2.279 161 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 161 L C -2.156 174.705 176.870 -0.015 0.000 1.019 161 L CA -2.685 52.139 54.840 -0.026 0.000 0.823 161 L CB 1.248 43.286 42.059 -0.034 0.000 1.358 161 L HN -0.185 nan 8.230 nan 0.000 0.432 162 P HA -0.003 nan 4.420 nan 0.000 0.260 162 P C 0.117 177.421 177.300 0.007 0.000 1.185 162 P CA 0.189 63.289 63.100 0.000 0.000 0.763 162 P CB 0.895 32.596 31.700 0.001 0.000 0.776 163 A N 4.222 127.047 122.820 0.009 0.000 1.884 163 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 163 A C 2.138 179.739 177.584 0.028 0.000 1.197 163 A CA 2.785 54.831 52.037 0.015 0.000 0.637 163 A CB -1.985 17.023 19.000 0.014 0.000 0.827 163 A HN 0.597 nan 8.150 nan 0.000 0.450 164 T N -1.123 113.448 114.554 0.028 0.000 2.624 164 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 164 T C 1.769 176.505 174.700 0.060 0.000 1.041 164 T CA 1.715 63.839 62.100 0.040 0.000 1.159 164 T CB -0.784 68.103 68.868 0.033 0.000 0.863 164 T HN 0.335 nan 8.240 nan 0.000 0.434 165 L N 1.681 122.934 121.223 0.049 0.000 2.043 165 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 165 L C 2.643 179.599 176.870 0.142 0.000 1.075 165 L CA 2.126 57.013 54.840 0.078 0.000 0.752 165 L CB -0.700 41.373 42.059 0.023 0.000 0.891 165 L HN 0.333 nan 8.230 nan 0.000 0.432 166 K N -0.666 119.778 120.400 0.074 0.000 2.147 166 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 166 K C 1.811 178.484 176.600 0.121 0.000 1.049 166 K CA 1.650 57.976 56.287 0.065 0.000 0.936 166 K CB -0.059 32.450 32.500 0.015 0.000 0.722 166 K HN 0.542 nan 8.250 nan 0.000 0.446 167 E N 0.577 120.835 120.200 0.097 0.000 2.028 167 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 167 E C 1.966 178.627 176.600 0.101 0.000 0.984 167 E CA 1.276 57.727 56.400 0.085 0.000 0.800 167 E CB -0.056 29.681 29.700 0.062 0.000 0.758 167 E HN 0.404 nan 8.360 nan 0.000 0.448 168 E N 0.365 120.647 120.200 0.137 0.000 2.171 168 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 168 E C 1.775 178.491 176.600 0.195 0.000 0.997 168 E CA 0.950 57.459 56.400 0.182 0.000 0.810 168 E CB -0.108 29.741 29.700 0.248 0.000 0.738 168 E HN 0.225 nan 8.360 nan 0.000 0.467 169 F N 0.837 120.769 119.950 -0.030 0.000 2.074 169 F HA -0.084 4.443 4.527 -0.000 0.000 0.293 169 F C 1.901 177.626 175.800 -0.125 0.000 1.116 169 F CA 1.352 59.088 58.000 -0.440 0.000 1.212 169 F CB -0.250 38.268 39.000 -0.803 0.000 0.998 169 F HN -0.028 nan 8.300 nan 0.000 0.471 170 L N 0.289 121.539 121.223 0.044 0.000 2.191 170 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 170 L C 2.522 179.364 176.870 -0.046 0.000 1.103 170 L CA 1.454 56.301 54.840 0.013 0.000 0.769 170 L CB -0.649 41.482 42.059 0.119 0.000 0.908 170 L HN 0.179 nan 8.230 nan 0.000 0.438 171 K N -0.041 120.334 120.400 -0.041 0.000 2.007 171 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 171 K C 2.180 178.720 176.600 -0.101 0.000 1.047 171 K CA 1.138 57.402 56.287 -0.039 0.000 0.937 171 K CB -0.041 32.453 32.500 -0.011 0.000 0.718 171 K HN 0.201 nan 8.250 nan 0.000 0.438 172 Q N -0.593 119.099 119.800 -0.180 0.000 2.173 172 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 172 Q C 0.816 176.534 176.000 -0.471 0.000 0.989 172 Q CA 1.768 57.367 55.803 -0.340 0.000 0.872 172 Q CB 0.031 28.507 28.738 -0.435 0.000 0.909 172 Q HN 0.278 nan 8.270 nan 0.000 0.420 173 F N -0.309 119.474 119.950 -0.278 0.000 2.653 173 F HA 0.189 4.716 4.527 -0.000 0.000 0.304 173 F C -0.069 175.652 175.800 -0.130 0.000 1.092 173 F CA -0.141 57.719 58.000 -0.233 0.000 1.279 173 F CB 0.475 39.243 39.000 -0.387 0.000 1.044 173 F HN -0.020 nan 8.300 nan 0.000 0.564 174 D N 1.838 122.258 120.400 0.034 0.000 2.735 174 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 174 D C -0.647 175.687 176.300 0.057 0.000 1.175 174 D CA 0.641 54.661 54.000 0.034 0.000 0.683 174 D CB -0.760 40.058 40.800 0.030 0.000 1.008 174 D HN 0.199 nan 8.370 nan 0.000 0.416 175 L N -0.684 120.575 121.223 0.060 0.000 2.283 175 L HA 0.751 5.091 4.340 -0.000 0.000 0.259 175 L C 0.592 177.507 176.870 0.074 0.000 1.027 175 L CA -0.773 54.113 54.840 0.078 0.000 0.828 175 L CB 2.251 44.380 42.059 0.117 0.000 1.380 175 L HN 0.163 nan 8.230 nan 0.000 0.425 176 T N -3.543 111.056 114.554 0.074 0.000 2.909 176 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 176 T C -2.458 172.287 174.700 0.074 0.000 1.073 176 T CA -1.856 60.284 62.100 0.067 0.000 0.999 176 T CB 2.232 71.126 68.868 0.044 0.000 1.098 176 T HN 0.192 nan 8.240 nan 0.000 0.477 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C -1.225 176.110 177.300 0.059 0.000 1.167 177 P CA 1.972 65.114 63.100 0.070 0.000 0.933 177 P CB -1.070 30.662 31.700 0.054 0.000 0.793 178 P HA -0.193 nan 4.420 nan 0.000 0.222 178 P C 1.467 178.779 177.300 0.019 0.000 1.142 178 P CA 1.443 64.563 63.100 0.034 0.000 0.788 178 P CB -0.182 31.533 31.700 0.025 0.000 0.767 179 E N 0.046 120.255 120.200 0.015 0.000 2.086 179 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 179 E C 2.154 178.711 176.600 -0.071 0.000 0.975 179 E CA 0.551 56.938 56.400 -0.021 0.000 0.813 179 E CB -0.392 29.306 29.700 -0.002 0.000 0.768 179 E HN 0.287 nan 8.360 nan 0.000 0.457 180 I N 0.388 120.958 120.570 -0.000 0.000 2.163 180 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 180 I C 2.329 178.427 176.117 -0.031 0.000 1.081 180 I CA 0.521 61.826 61.300 0.010 0.000 1.353 180 I CB -0.304 37.811 38.000 0.193 0.000 1.054 180 I HN 0.052 nan 8.210 nan 0.000 0.407 181 I N 1.450 122.047 120.570 0.045 0.000 2.315 181 I HA -0.338 3.832 4.170 -0.000 0.000 0.251 181 I C 2.032 178.208 176.117 0.099 0.000 1.125 181 I CA 1.738 63.108 61.300 0.117 0.000 1.392 181 I CB -0.635 37.461 38.000 0.160 0.000 1.065 181 I HN 0.266 nan 8.210 nan 0.000 0.424 182 D N -0.516 119.885 120.400 0.001 0.000 2.162 182 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 182 D C 2.222 178.445 176.300 -0.128 0.000 0.964 182 D CA 0.735 54.721 54.000 -0.023 0.000 0.847 182 D CB 0.086 40.863 40.800 -0.039 0.000 0.988 182 D HN 0.048 nan 8.370 nan 0.000 0.480 183 R N 0.045 120.368 120.500 -0.295 0.000 2.189 183 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 183 R C 1.920 177.987 176.300 -0.388 0.000 1.092 183 R CA 0.410 56.207 56.100 -0.504 0.000 0.989 183 R CB -0.241 29.341 30.300 -1.195 0.000 0.876 183 R HN 0.269 nan 8.270 nan 0.000 0.457 184 V N -0.700 119.036 119.914 -0.297 0.000 2.500 184 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 184 V C 1.316 177.210 176.094 -0.333 0.000 1.039 184 V CA 1.307 63.413 62.300 -0.323 0.000 1.053 184 V CB -0.286 31.252 31.823 -0.475 0.000 0.695 184 V HN 0.145 nan 8.190 nan 0.000 0.463 185 Y N -0.822 119.494 120.300 0.026 0.000 2.507 185 Y HA 0.241 4.791 4.550 0.000 0.000 0.263 185 Y C 2.378 178.282 175.900 0.007 0.000 1.093 185 Y CA 0.241 58.364 58.100 0.038 0.000 1.285 185 Y CB 0.130 38.608 38.460 0.030 0.000 1.115 185 Y HN 0.044 nan 8.280 nan 0.000 0.533 186 R N -0.630 119.927 120.500 0.095 0.000 2.344 186 R HA 0.212 4.552 4.340 -0.000 0.000 0.209 186 R C -0.051 176.240 176.300 -0.015 0.000 0.886 186 R CA 0.338 56.462 56.100 0.040 0.000 1.040 186 R CB 0.387 30.706 30.300 0.031 0.000 1.114 186 R HN 0.014 nan 8.270 nan 0.000 0.547 187 Q N 0.523 120.288 119.800 -0.058 0.000 2.248 187 Q HA 0.397 4.737 4.340 -0.000 0.000 0.263 187 Q C -2.309 173.633 176.000 -0.096 0.000 1.007 187 Q CA -2.429 53.324 55.803 -0.083 0.000 0.877 187 Q CB 0.799 29.462 28.738 -0.124 0.000 1.315 187 Q HN 0.038 nan 8.270 nan 0.000 0.454 188 P HA 0.145 nan 4.420 nan 0.000 0.271 188 P C -0.781 176.407 177.300 -0.186 0.000 1.218 188 P CA -0.185 62.755 63.100 -0.266 0.000 0.780 188 P CB 0.321 31.822 31.700 -0.331 0.000 0.901 189 F N -0.117 119.762 119.950 -0.119 0.000 2.563 189 F HA -0.129 4.398 4.527 0.000 0.000 0.351 189 F C -1.625 174.081 175.800 -0.157 0.000 1.086 189 F CA -0.012 57.891 58.000 -0.163 0.000 1.174 189 F CB -2.413 36.477 39.000 -0.182 0.000 1.590 189 F HN 0.340 nan 8.300 nan 0.000 0.808 190 P HA -0.110 nan 4.420 nan 0.000 0.215 190 P C 1.320 178.349 177.300 -0.450 0.000 1.157 190 P CA 1.973 64.935 63.100 -0.230 0.000 0.856 190 P CB 0.093 31.660 31.700 -0.222 0.000 0.786 191 N N -0.087 118.168 118.700 -0.741 0.000 2.007 191 N HA -0.246 4.494 4.740 -0.000 0.000 0.197 191 N C 1.923 177.267 175.510 -0.277 0.000 1.050 191 N CA 0.937 53.574 53.050 -0.689 0.000 0.856 191 N CB -0.807 37.463 38.487 -0.362 0.000 1.050 191 N HN -0.185 nan 8.380 nan 0.000 0.423 192 R N -0.293 120.127 120.500 -0.132 0.000 2.159 192 R HA -0.210 4.130 4.340 -0.000 0.000 0.252 192 R C 2.027 178.284 176.300 -0.073 0.000 1.144 192 R CA 2.089 58.130 56.100 -0.098 0.000 0.961 192 R CB -0.801 29.426 30.300 -0.122 0.000 0.877 192 R HN 0.415 nan 8.270 nan 0.000 0.444 193 F N 0.522 120.369 119.950 -0.172 0.000 2.014 193 F HA -0.183 4.344 4.527 0.000 0.000 0.295 193 F C 1.833 177.515 175.800 -0.196 0.000 1.145 193 F CA 1.657 59.555 58.000 -0.170 0.000 1.178 193 F CB -0.826 38.072 39.000 -0.169 0.000 0.972 193 F HN -0.030 nan 8.300 nan 0.000 0.476 194 L N 0.461 121.508 121.223 -0.294 0.000 1.991 194 L HA -0.346 3.994 4.340 -0.000 0.000 0.221 194 L C 2.770 179.446 176.870 -0.324 0.000 1.079 194 L CA 1.860 56.473 54.840 -0.379 0.000 0.778 194 L CB -1.289 40.616 42.059 -0.257 0.000 0.893 194 L HN 0.351 nan 8.230 nan 0.000 0.437 195 A N -0.595 122.094 122.820 -0.217 0.000 2.032 195 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 195 A C 2.342 179.849 177.584 -0.129 0.000 1.165 195 A CA 1.936 53.897 52.037 -0.128 0.000 0.645 195 A CB -0.734 18.213 19.000 -0.088 0.000 0.807 195 A HN 0.581 nan 8.150 nan 0.000 0.453 196 S N -1.048 114.523 115.700 -0.215 0.000 2.607 196 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 196 S C 1.339 175.798 174.600 -0.234 0.000 0.969 196 S CA 0.793 58.884 58.200 -0.180 0.000 0.927 196 S CB -0.422 62.670 63.200 -0.181 0.000 0.772 196 S HN 0.460 nan 8.310 nan 0.000 0.533 197 L N 1.024 122.059 121.223 -0.313 0.000 2.470 197 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 197 L C 2.769 179.729 176.870 0.150 0.000 1.071 197 L CA 0.644 55.317 54.840 -0.278 0.000 0.850 197 L CB -0.603 41.222 42.059 -0.391 0.000 1.040 197 L HN 0.476 nan 8.230 nan 0.000 0.475 198 S N 1.477 117.232 115.700 0.093 0.000 2.406 198 S HA -0.224 4.246 4.470 -0.000 0.000 0.242 198 S C -0.221 174.569 174.600 0.317 0.000 1.079 198 S CA 2.311 60.628 58.200 0.196 0.000 1.133 198 S CB -1.371 61.932 63.200 0.171 0.000 1.005 198 S HN 0.162 nan 8.310 nan 0.000 0.443 199 P HA -0.169 nan 4.420 nan 0.000 0.219 199 P C 1.289 178.768 177.300 0.299 0.000 1.158 199 P CA 1.591 64.835 63.100 0.241 0.000 0.895 199 P CB -0.335 31.489 31.700 0.207 0.000 0.792 200 F N -0.184 119.955 119.950 0.315 0.000 2.115 200 F HA -0.258 4.269 4.527 0.000 0.000 0.300 200 F C 2.013 178.018 175.800 0.343 0.000 1.092 200 F CA 1.505 59.728 58.000 0.373 0.000 1.245 200 F CB -0.820 38.547 39.000 0.612 0.000 0.995 200 F HN -0.170 nan 8.300 nan 0.000 0.481 201 I N -0.037 120.756 120.570 0.372 0.000 2.127 201 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 201 I C 2.647 178.855 176.117 0.152 0.000 1.075 201 I CA 1.387 62.810 61.300 0.205 0.000 1.334 201 I CB -1.082 36.985 38.000 0.111 0.000 1.040 201 I HN 0.166 nan 8.210 nan 0.000 0.405 202 A N -0.005 122.993 122.820 0.297 0.000 2.131 202 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 202 A C 1.993 179.560 177.584 -0.027 0.000 1.158 202 A CA 1.488 53.667 52.037 0.237 0.000 0.665 202 A CB -0.555 18.480 19.000 0.059 0.000 0.795 202 A HN 0.585 nan 8.150 nan 0.000 0.460 203 Q N -1.208 118.488 119.800 -0.173 0.000 2.220 203 Q HA 0.146 4.486 4.340 -0.000 0.000 0.205 203 Q C -0.341 175.172 176.000 -0.813 0.000 0.865 203 Q CA 0.120 55.651 55.803 -0.453 0.000 0.960 203 Q CB 0.422 28.838 28.738 -0.536 0.000 1.097 203 Q HN 0.744 nan 8.270 nan 0.000 0.493 204 H N -0.677 118.277 119.070 -0.193 0.000 3.064 204 H HA 0.127 4.683 4.556 0.000 0.000 0.232 204 H C -0.098 175.166 175.328 -0.107 0.000 1.308 204 H CA -0.144 55.789 56.048 -0.192 0.000 1.010 204 H CB 0.512 30.081 29.762 -0.321 0.000 2.408 204 H HN 0.104 nan 8.280 nan 0.000 0.599 205 L N 0.946 122.163 121.223 -0.010 0.000 2.693 205 L HA 0.026 4.366 4.340 -0.000 0.000 0.242 205 L C 1.573 178.435 176.870 -0.013 0.000 1.157 205 L CA 0.812 55.644 54.840 -0.014 0.000 0.929 205 L CB 0.043 42.093 42.059 -0.016 0.000 1.103 205 L HN 0.195 nan 8.230 nan 0.000 0.430 206 E N -1.384 118.816 120.200 0.000 0.000 2.170 206 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 206 E C 0.527 177.129 176.600 0.004 0.000 0.981 206 E CA 0.302 56.702 56.400 0.001 0.000 0.830 206 E CB 0.155 29.860 29.700 0.009 0.000 0.775 206 E HN 0.257 nan 8.360 nan 0.000 0.470 207 E N 1.187 121.394 120.200 0.013 0.000 2.290 207 E HA 0.040 4.390 4.350 -0.000 0.000 0.277 207 E C -1.816 174.777 176.600 -0.013 0.000 1.035 207 E CA -1.780 54.621 56.400 0.002 0.000 0.873 207 E CB 1.061 30.763 29.700 0.004 0.000 1.029 207 E HN -0.052 nan 8.360 nan 0.000 0.419 208 P HA -0.172 nan 4.420 nan 0.000 0.215 208 P C 0.982 178.262 177.300 -0.034 0.000 1.157 208 P CA 1.665 64.750 63.100 -0.025 0.000 0.868 208 P CB 0.252 31.941 31.700 -0.019 0.000 0.788 209 A N -0.952 121.850 122.820 -0.030 0.000 2.019 209 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 209 A C 2.041 179.596 177.584 -0.048 0.000 1.164 209 A CA 1.344 53.359 52.037 -0.037 0.000 0.644 209 A CB -1.257 17.725 19.000 -0.030 0.000 0.805 209 A HN 0.064 nan 8.150 nan 0.000 0.449 210 I N -0.912 119.632 120.570 -0.042 0.000 2.270 210 I HA -0.061 4.109 4.170 -0.000 0.000 0.239 210 I C 2.452 178.508 176.117 -0.103 0.000 1.080 210 I CA 1.330 62.599 61.300 -0.051 0.000 1.383 210 I CB -1.306 36.691 38.000 -0.005 0.000 1.097 210 I HN 0.417 nan 8.210 nan 0.000 0.420 211 R N 0.963 121.408 120.500 -0.091 0.000 2.159 211 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 211 R C 2.204 178.412 176.300 -0.152 0.000 1.131 211 R CA 1.590 57.614 56.100 -0.127 0.000 0.982 211 R CB -0.074 30.178 30.300 -0.080 0.000 0.868 211 R HN 0.415 nan 8.270 nan 0.000 0.453 212 Q N -0.010 119.723 119.800 -0.112 0.000 2.212 212 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 212 Q C 2.022 177.942 176.000 -0.132 0.000 0.950 212 Q CA 0.609 56.350 55.803 -0.105 0.000 0.863 212 Q CB 0.042 28.741 28.738 -0.065 0.000 0.944 212 Q HN 0.287 nan 8.270 nan 0.000 0.465 213 L N 0.217 121.359 121.223 -0.135 0.000 2.051 213 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 213 L C 0.825 177.567 176.870 -0.212 0.000 1.076 213 L CA 1.356 56.112 54.840 -0.140 0.000 0.758 213 L CB -0.372 41.611 42.059 -0.128 0.000 0.890 213 L HN -0.010 nan 8.230 nan 0.000 0.433 217 S N 0.525 116.214 115.700 -0.017 0.000 2.370 217 S HA 0.003 4.473 4.470 -0.000 0.000 0.226 217 S C 1.450 176.195 174.600 0.241 0.000 1.033 217 S CA 1.142 59.379 58.200 0.062 0.000 1.011 217 S CB -0.221 62.972 63.200 -0.011 0.000 0.852 217 S HN 0.210 nan 8.310 nan 0.000 0.457 218 F N 1.480 121.403 119.950 -0.044 0.000 2.186 218 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 218 F C 2.114 177.926 175.800 0.020 0.000 1.090 218 F CA -0.053 57.901 58.000 -0.077 0.000 1.307 218 F CB -1.095 37.855 39.000 -0.084 0.000 1.019 218 F HN 0.226 nan 8.300 nan 0.000 0.489 219 I N -0.135 120.624 120.570 0.316 0.000 2.286 219 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 219 I C 2.602 178.850 176.117 0.220 0.000 1.115 219 I CA 1.164 62.647 61.300 0.306 0.000 1.392 219 I CB -0.694 37.420 38.000 0.190 0.000 1.065 219 I HN 0.036 nan 8.210 nan 0.000 0.418 220 A N 0.741 123.658 122.820 0.161 0.000 1.883 220 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 220 A C 2.288 179.935 177.584 0.105 0.000 1.186 220 A CA 1.656 53.762 52.037 0.114 0.000 0.624 220 A CB -1.137 17.927 19.000 0.105 0.000 0.822 220 A HN 0.476 nan 8.150 nan 0.000 0.444 221 F N -0.527 119.404 119.950 -0.032 0.000 2.126 221 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 221 F C 1.925 177.676 175.800 -0.082 0.000 1.096 221 F CA 1.875 59.807 58.000 -0.113 0.000 1.255 221 F CB -0.245 38.599 39.000 -0.261 0.000 0.997 221 F HN 0.249 nan 8.300 nan 0.000 0.479 222 F N -0.044 119.903 119.950 -0.004 0.000 2.365 222 F HA -0.059 4.468 4.527 0.000 0.000 0.300 222 F C 2.241 177.916 175.800 -0.208 0.000 1.090 222 F CA 0.726 58.652 58.000 -0.123 0.000 1.408 222 F CB -0.187 38.816 39.000 0.006 0.000 1.060 222 F HN -0.166 nan 8.300 nan 0.000 0.534 223 R N -0.430 120.087 120.500 0.028 0.000 2.308 223 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 223 R C 1.489 177.732 176.300 -0.094 0.000 0.898 223 R CA 0.182 56.256 56.100 -0.044 0.000 1.046 223 R CB 0.200 30.500 30.300 0.001 0.000 1.026 223 R HN 0.235 nan 8.270 nan 0.000 0.512 224 R N -1.024 119.402 120.500 -0.122 0.000 2.373 224 R HA 0.210 4.550 4.340 -0.000 0.000 0.221 224 R C 0.672 176.848 176.300 -0.208 0.000 0.893 224 R CA 0.283 56.307 56.100 -0.126 0.000 1.049 224 R CB 0.386 30.648 30.300 -0.064 0.000 1.119 224 R HN 0.078 nan 8.270 nan 0.000 0.535 225 N N -0.047 118.449 118.700 -0.340 0.000 2.984 225 N HA 0.020 4.760 4.740 -0.000 0.000 0.235 225 N C 0.451 175.723 175.510 -0.397 0.000 1.025 225 N CA 0.254 53.049 53.050 -0.425 0.000 1.173 225 N CB 0.004 38.064 38.487 -0.712 0.000 1.615 225 N HN -0.073 nan 8.380 nan 0.000 0.560 229 Y N 1.177 121.473 120.300 -0.006 0.000 2.488 229 Y HA 0.314 4.864 4.550 0.000 0.000 0.325 229 Y C 0.601 176.511 175.900 0.018 0.000 1.204 229 Y CA -1.413 56.648 58.100 -0.065 0.000 1.229 229 Y CB 0.641 39.064 38.460 -0.062 0.000 1.274 229 Y HN -0.148 nan 8.280 nan 0.000 0.493 230 D N 1.209 121.632 120.400 0.038 0.000 2.597 230 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 230 D C 0.740 177.148 176.300 0.181 0.000 1.120 230 D CA 0.065 54.101 54.000 0.060 0.000 1.083 230 D CB -0.603 40.203 40.800 0.009 0.000 1.116 230 D HN 0.586 nan 8.370 nan 0.000 0.487 231 Y N 0.596 120.953 120.300 0.096 0.000 2.293 231 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 231 Y C 1.566 177.516 175.900 0.084 0.000 1.137 231 Y CA 0.632 58.797 58.100 0.108 0.000 1.202 231 Y CB -0.183 38.324 38.460 0.078 0.000 0.990 231 Y HN -0.033 nan 8.280 nan 0.000 0.537 232 K N 0.482 120.490 120.400 -0.654 0.000 2.555 232 K HA -0.070 4.250 4.320 -0.000 0.000 0.193 232 K C 1.148 177.618 176.600 -0.217 0.000 1.032 232 K CA 0.702 56.688 56.287 -0.502 0.000 1.004 232 K CB 0.019 32.161 32.500 -0.597 0.000 0.804 232 K HN 0.474 nan 8.250 nan 0.000 0.496 233 Q N -0.437 119.298 119.800 -0.109 0.000 2.023 233 Q HA 0.114 4.454 4.340 -0.000 0.000 0.221 233 Q C -1.460 174.313 176.000 -0.378 0.000 0.806 233 Q CA -0.092 55.591 55.803 -0.199 0.000 1.052 233 Q CB 0.727 29.336 28.738 -0.215 0.000 1.229 233 Q HN 0.127 nan 8.270 nan 0.000 0.440 234 Y N 0.018 120.311 120.300 -0.012 0.000 2.609 234 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 234 Y C -2.420 173.475 175.900 -0.009 0.000 1.129 234 Y CA -1.865 56.251 58.100 0.027 0.000 1.040 234 Y CB 1.613 40.129 38.460 0.094 0.000 1.310 234 Y HN 0.005 nan 8.280 nan 0.000 0.460 235 P HA 0.197 nan 4.420 nan 0.000 0.283 235 P C -0.858 176.211 177.300 -0.385 0.000 1.412 235 P CA -0.078 62.940 63.100 -0.137 0.000 0.912 235 P CB 0.920 32.531 31.700 -0.148 0.000 1.132 236 V N 6.142 125.957 119.914 -0.165 0.000 2.421 236 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 236 V C 0.898 176.871 176.094 -0.203 0.000 1.031 236 V CA 0.144 62.361 62.300 -0.139 0.000 1.032 236 V CB -0.788 31.088 31.823 0.087 0.000 1.009 236 V HN 0.571 nan 8.190 nan 0.000 0.477 237 H N 4.383 123.415 119.070 -0.063 0.000 2.525 237 H HA 0.583 5.139 4.556 -0.000 0.000 0.340 237 H C -0.946 174.204 175.328 -0.296 0.000 1.168 237 H CA -0.857 55.157 56.048 -0.057 0.000 1.247 237 H CB 1.600 31.342 29.762 -0.034 0.000 1.568 237 H HN 0.453 nan 8.280 nan 0.000 0.536 238 F N 1.512 121.580 119.950 0.197 0.000 2.547 238 F HA 0.337 4.863 4.527 -0.000 0.000 0.316 238 F C -0.097 175.720 175.800 0.028 0.000 1.121 238 F CA -0.702 57.349 58.000 0.086 0.000 0.911 238 F CB 1.811 40.853 39.000 0.071 0.000 1.179 238 F HN 0.269 nan 8.300 nan 0.000 0.443 239 I N 2.820 123.492 120.570 0.171 0.000 2.619 239 I HA 0.902 5.072 4.170 -0.000 0.000 0.292 239 I C -0.811 175.337 176.117 0.053 0.000 1.100 239 I CA -0.185 61.152 61.300 0.061 0.000 1.043 239 I CB 1.655 39.631 38.000 -0.040 0.000 1.239 239 I HN 0.651 nan 8.210 nan 0.000 0.420 240 G N 3.829 112.646 108.800 0.029 0.000 2.301 240 G HA2 0.040 4.000 3.960 -0.000 0.000 0.290 240 G HA3 0.040 4.000 3.960 -0.000 0.000 0.290 240 G C 0.040 174.958 174.900 0.030 0.000 1.669 240 G CA 0.050 45.156 45.100 0.010 0.000 0.945 240 G HN 1.040 nan 8.290 nan 0.000 0.710 241 S N 0.616 116.323 115.700 0.011 0.000 2.368 241 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 241 S C 2.310 176.929 174.600 0.031 0.000 1.044 241 S CA 2.251 60.465 58.200 0.024 0.000 1.062 241 S CB -0.286 62.916 63.200 0.003 0.000 0.931 241 S HN 0.639 nan 8.310 nan 0.000 0.440 242 I N 2.479 123.071 120.570 0.037 0.000 2.202 242 I HA -0.048 4.122 4.170 -0.000 0.000 0.242 242 I C 3.043 179.224 176.117 0.106 0.000 1.091 242 I CA 1.185 62.550 61.300 0.107 0.000 1.368 242 I CB -2.125 35.980 38.000 0.175 0.000 1.058 242 I HN 0.469 nan 8.210 nan 0.000 0.410 243 A N 0.111 122.929 122.820 -0.005 0.000 1.892 243 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 243 A C 2.416 180.015 177.584 0.025 0.000 1.188 243 A CA 1.978 53.953 52.037 -0.103 0.000 0.631 243 A CB -1.256 17.688 19.000 -0.093 0.000 0.822 243 A HN 0.477 nan 8.150 nan 0.000 0.447 244 Y N -0.331 119.942 120.300 -0.045 0.000 2.200 244 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 244 Y C 2.737 178.597 175.900 -0.068 0.000 1.137 244 Y CA 1.198 59.276 58.100 -0.037 0.000 1.163 244 Y CB -0.943 37.494 38.460 -0.038 0.000 0.988 244 Y HN 0.449 nan 8.280 nan 0.000 0.518 245 C N 0.169 119.352 119.300 -0.194 0.000 2.413 245 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 245 C C 1.800 176.495 174.990 -0.492 0.000 1.248 245 C CA 1.236 59.987 59.018 -0.445 0.000 1.742 245 C CB -1.688 25.725 27.740 -0.545 0.000 2.017 245 C HN 0.587 nan 8.230 nan 0.000 0.481 246 Y N 1.039 121.332 120.300 -0.012 0.000 2.756 246 Y HA 0.265 4.815 4.550 -0.000 0.000 0.300 246 Y C 1.778 177.729 175.900 0.085 0.000 1.113 246 Y CA -0.124 58.004 58.100 0.047 0.000 1.291 246 Y CB -0.827 37.721 38.460 0.147 0.000 1.175 246 Y HN 0.366 nan 8.280 nan 0.000 0.534 247 K N 1.114 121.536 120.400 0.036 0.000 2.032 247 K HA -0.309 4.011 4.320 -0.000 0.000 0.218 247 K C 1.103 177.744 176.600 0.070 0.000 1.054 247 K CA 2.616 58.911 56.287 0.013 0.000 0.941 247 K CB 0.169 32.606 32.500 -0.105 0.000 0.720 247 K HN 0.342 nan 8.250 nan 0.000 0.449 248 E N 0.945 121.168 120.200 0.038 0.000 2.086 248 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 248 E C 2.012 178.669 176.600 0.095 0.000 1.012 248 E CA 1.730 58.161 56.400 0.051 0.000 0.812 248 E CB -0.286 29.426 29.700 0.021 0.000 0.743 248 E HN 0.386 nan 8.360 nan 0.000 0.453 249 I N 0.267 120.913 120.570 0.127 0.000 2.226 249 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 249 I C 2.316 178.598 176.117 0.275 0.000 1.100 249 I CA 0.790 62.167 61.300 0.128 0.000 1.374 249 I CB -1.062 36.940 38.000 0.003 0.000 1.057 249 I HN 0.164 nan 8.210 nan 0.000 0.413 250 L N 1.503 122.973 121.223 0.411 0.000 2.042 250 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 250 L C 2.727 179.777 176.870 0.301 0.000 1.076 250 L CA 1.858 56.932 54.840 0.390 0.000 0.749 250 L CB -0.693 41.312 42.059 -0.091 0.000 0.893 250 L HN 0.400 nan 8.230 nan 0.000 0.432 251 Q N -1.657 118.257 119.800 0.190 0.000 2.123 251 Q HA -0.208 4.132 4.340 -0.000 0.000 0.199 251 Q C 1.736 177.808 176.000 0.119 0.000 0.966 251 Q CA 1.363 57.252 55.803 0.144 0.000 0.845 251 Q CB -0.738 28.063 28.738 0.104 0.000 0.907 251 Q HN 0.493 nan 8.270 nan 0.000 0.439 252 D N 1.318 121.789 120.400 0.119 0.000 2.265 252 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 252 D C 1.714 178.081 176.300 0.111 0.000 0.977 252 D CA 1.379 55.432 54.000 0.088 0.000 0.871 252 D CB 0.007 40.849 40.800 0.070 0.000 0.925 252 D HN 0.327 nan 8.370 nan 0.000 0.485 253 A N 0.458 123.397 122.820 0.197 0.000 1.855 253 A HA 0.221 4.541 4.320 -0.000 0.000 0.213 253 A C 2.397 180.077 177.584 0.159 0.000 1.195 253 A CA 1.634 53.832 52.037 0.269 0.000 0.610 253 A CB -1.004 18.296 19.000 0.501 0.000 0.837 253 A HN 0.255 nan 8.150 nan 0.000 0.444 254 A N -0.547 122.293 122.820 0.034 0.000 2.076 254 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 254 A C 2.124 179.601 177.584 -0.179 0.000 1.160 254 A CA 1.995 53.780 52.037 -0.419 0.000 0.653 254 A CB -0.422 18.335 19.000 -0.404 0.000 0.801 254 A HN 0.471 nan 8.150 nan 0.000 0.455 255 R N -0.424 120.051 120.500 -0.042 0.000 2.064 255 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 255 R C 2.522 178.819 176.300 -0.006 0.000 1.144 255 R CA 1.751 57.844 56.100 -0.012 0.000 0.932 255 R CB -0.389 29.922 30.300 0.018 0.000 0.833 255 R HN 0.558 nan 8.270 nan 0.000 0.429 256 Q N -0.234 119.576 119.800 0.017 0.000 2.077 256 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 256 Q C 1.994 178.003 176.000 0.014 0.000 0.989 256 Q CA 2.406 58.223 55.803 0.024 0.000 0.853 256 Q CB -0.977 27.788 28.738 0.045 0.000 0.907 256 Q HN 0.577 nan 8.270 nan 0.000 0.418 257 T N -2.288 112.266 114.554 0.001 0.000 3.035 257 T HA 0.201 4.551 4.350 -0.000 0.000 0.268 257 T C 1.123 175.801 174.700 -0.037 0.000 1.109 257 T CA 0.575 62.663 62.100 -0.020 0.000 1.119 257 T CB -0.385 68.458 68.868 -0.042 0.000 0.900 257 T HN 0.513 nan 8.240 nan 0.000 0.503 258 G N 1.453 110.227 108.800 -0.044 0.000 2.415 258 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.283 258 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.283 258 G C -0.384 174.524 174.900 0.013 0.000 1.014 258 G CA 0.172 45.266 45.100 -0.009 0.000 1.323 258 G HN 0.905 nan 8.290 nan 0.000 0.502 259 I N -0.123 120.404 120.570 -0.072 0.000 2.607 259 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 259 I C 0.152 176.249 176.117 -0.034 0.000 1.129 259 I CA -1.121 60.173 61.300 -0.010 0.000 1.042 259 I CB 1.459 39.347 38.000 -0.186 0.000 1.242 259 I HN 0.318 nan 8.210 nan 0.000 0.421 260 Q N 6.825 126.655 119.800 0.050 0.000 2.276 260 Q HA 0.258 4.598 4.340 -0.000 0.000 0.267 260 Q C -0.426 175.604 176.000 0.051 0.000 1.135 260 Q CA 0.182 56.009 55.803 0.039 0.000 0.910 260 Q CB 0.869 29.632 28.738 0.042 0.000 1.271 260 Q HN 0.407 nan 8.270 nan 0.000 0.417 261 I N 2.888 123.494 120.570 0.061 0.000 2.353 261 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 261 I C 0.470 176.683 176.117 0.160 0.000 0.992 261 I CA 0.353 61.739 61.300 0.142 0.000 1.268 261 I CB 1.024 39.134 38.000 0.184 0.000 1.387 261 I HN 0.689 nan 8.210 nan 0.000 0.478 262 G N 8.017 116.931 108.800 0.189 0.000 3.199 262 G HA2 0.168 4.128 3.960 -0.000 0.000 0.184 262 G HA3 0.168 4.128 3.960 -0.000 0.000 0.184 262 G C -0.121 174.982 174.900 0.338 0.000 1.974 262 G CA -0.338 44.924 45.100 0.270 0.000 0.885 262 G HN 0.599 nan 8.290 nan 0.000 0.575 263 K N -0.120 120.568 120.400 0.480 0.000 2.237 263 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 263 K C -0.996 175.774 176.600 0.283 0.000 1.015 263 K CA -0.182 56.251 56.287 0.244 0.000 0.949 263 K CB 1.912 34.419 32.500 0.011 0.000 0.976 263 K HN 0.272 nan 8.250 nan 0.000 0.472 264 I N 3.163 123.869 120.570 0.228 0.000 2.854 264 I HA 0.172 4.342 4.170 -0.000 0.000 0.280 264 I C -1.819 174.432 176.117 0.224 0.000 1.482 264 I CA -0.655 60.808 61.300 0.272 0.000 0.884 264 I CB 0.336 38.492 38.000 0.261 0.000 1.600 264 I HN 0.431 nan 8.210 nan 0.000 0.585 265 L N 1.810 123.110 121.223 0.128 0.000 2.334 265 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 265 L C 1.335 178.174 176.870 -0.051 0.000 1.018 265 L CA -0.301 54.544 54.840 0.009 0.000 0.811 265 L CB 0.696 42.719 42.059 -0.060 0.000 1.271 265 L HN 0.495 nan 8.230 nan 0.000 0.443 266 Q N 0.549 120.195 119.800 -0.257 0.000 2.020 266 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 266 Q C 0.458 176.379 176.000 -0.132 0.000 0.982 266 Q CA 1.727 57.408 55.803 -0.204 0.000 0.838 266 Q CB 0.188 28.693 28.738 -0.389 0.000 0.899 266 Q HN 0.802 nan 8.270 nan 0.000 0.423 267 S N 0.139 115.748 115.700 -0.153 0.000 2.526 267 S HA 0.534 5.004 4.470 -0.000 0.000 0.293 267 S C -2.591 171.933 174.600 -0.127 0.000 1.092 267 S CA -1.858 56.265 58.200 -0.128 0.000 0.980 267 S CB 1.624 64.751 63.200 -0.122 0.000 1.048 267 S HN 0.199 nan 8.310 nan 0.000 0.483 271 G N 1.301 110.070 108.800 -0.051 0.000 2.708 271 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 271 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 271 G C 1.291 176.176 174.900 -0.026 0.000 1.141 271 G CA 0.647 45.719 45.100 -0.047 0.000 0.788 271 G HN 0.032 nan 8.290 nan 0.000 0.531 272 L N 0.206 121.422 121.223 -0.013 0.000 2.470 272 L HA 0.361 4.701 4.340 -0.000 0.000 0.219 272 L C 2.349 179.318 176.870 0.165 0.000 1.071 272 L CA 0.394 55.267 54.840 0.055 0.000 0.850 272 L CB -0.004 42.061 42.059 0.009 0.000 1.040 272 L HN 0.036 nan 8.230 nan 0.000 0.475 273 I N -0.615 120.011 120.570 0.093 0.000 2.394 273 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 273 I C 2.193 178.353 176.117 0.073 0.000 1.136 273 I CA 1.182 62.539 61.300 0.094 0.000 1.425 273 I CB -0.863 37.169 38.000 0.053 0.000 1.079 273 I HN 0.449 nan 8.210 nan 0.000 0.425 274 Q N -0.669 119.156 119.800 0.042 0.000 2.123 274 Q HA -0.183 4.157 4.340 -0.000 0.000 0.196 274 Q C 2.229 178.203 176.000 -0.042 0.000 0.958 274 Q CA 0.977 56.782 55.803 0.002 0.000 0.841 274 Q CB -0.210 28.524 28.738 -0.006 0.000 0.915 274 Q HN 0.449 nan 8.270 nan 0.000 0.455 275 Y N 0.626 120.816 120.300 -0.183 0.000 2.256 275 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 275 Y C 1.576 177.161 175.900 -0.524 0.000 1.155 275 Y CA 1.591 59.466 58.100 -0.375 0.000 1.203 275 Y CB 0.175 38.333 38.460 -0.503 0.000 0.980 275 Y HN 0.208 nan 8.280 nan 0.000 0.530 276 H N -1.904 117.120 119.070 -0.077 0.000 2.594 276 H HA 0.187 4.743 4.556 -0.000 0.000 0.279 276 H C 2.184 177.442 175.328 -0.116 0.000 1.042 276 H CA 0.757 56.687 56.048 -0.197 0.000 1.177 276 H CB 0.075 29.657 29.762 -0.301 0.000 1.524 276 H HN 0.388 nan 8.280 nan 0.000 0.537 277 S N 0.520 116.217 115.700 -0.006 0.000 2.481 277 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 277 S C 1.727 176.315 174.600 -0.019 0.000 0.996 277 S CA 0.394 58.597 58.200 0.006 0.000 0.942 277 S CB 0.156 63.353 63.200 -0.004 0.000 0.768 277 S HN 0.251 nan 8.310 nan 0.000 0.520 278 Q N 0.385 120.143 119.800 -0.071 0.000 2.096 278 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 278 Q C 0.679 176.666 176.000 -0.021 0.000 0.982 278 Q CA 0.906 56.666 55.803 -0.073 0.000 0.850 278 Q CB -0.475 28.177 28.738 -0.143 0.000 0.901 278 Q HN 0.589 nan 8.270 nan 0.000 0.422 279 L N 1.238 122.469 121.223 0.013 0.000 2.581 279 L HA 0.321 4.661 4.340 -0.000 0.000 0.241 279 L C -0.846 176.086 176.870 0.103 0.000 1.265 279 L CA -0.143 54.736 54.840 0.065 0.000 0.954 279 L CB 1.079 43.202 42.059 0.107 0.000 1.269 279 L HN -0.146 nan 8.230 nan 0.000 0.475 280 S N 0.000 115.746 115.700 0.076 0.000 2.498 280 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 280 S CA 0.000 58.253 58.200 0.088 0.000 1.107 280 S CB 0.000 63.243 63.200 0.072 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517