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 3igq_1_A DATA FIRST_RESID 4 DATA SEQUENCE MVSPPPPIAD EPLTVNTGIY LIECYSLDDK AETFKVNAFL SLSWKDRRLA DATA SEQUENCE FDPVRSGVRV KTYEPEAIWI PEIRFVNVEN ARDADVVDIS VSPDGTVQYL DATA SEQUENCE ERFSARVLSP LDXXXXXXDS QTLHIYLIVR SVDTRNIVLA VDLEKVGKND DATA SEQUENCE DVFLTGWDIE SFTAVVKPXX XXXXXXLESK LDYQLRISRQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.375 176.300 0.125 0.000 1.140 4 M CA 0.000 55.348 55.300 0.080 0.000 0.988 4 M CB 0.000 32.649 32.600 0.082 0.000 1.302 5 V N 0.786 120.778 119.914 0.131 0.000 3.444 5 V HA 0.173 4.293 4.120 0.000 0.000 0.308 5 V C 1.114 177.349 176.094 0.235 0.000 1.371 5 V CA 0.474 62.894 62.300 0.200 0.000 1.141 5 V CB -0.406 31.505 31.823 0.146 0.000 1.037 5 V HN 0.442 nan 8.190 nan 0.000 0.433 6 S N 0.420 116.188 115.700 0.113 0.000 2.669 6 S HA 0.551 5.021 4.470 0.000 0.000 0.270 6 S C -2.690 171.764 174.600 -0.245 0.000 1.225 6 S CA -1.321 56.884 58.200 0.008 0.000 0.991 6 S CB 1.103 64.281 63.200 -0.037 0.000 0.987 6 S HN 0.126 nan 8.310 nan 0.000 0.552 7 P HA 0.263 nan 4.420 nan 0.000 0.269 7 P C -2.480 174.436 177.300 -0.639 0.000 1.215 7 P CA -1.150 61.173 63.100 -1.294 0.000 0.780 7 P CB -0.478 30.595 31.700 -1.046 0.000 0.898 8 P HA 0.114 nan 4.420 nan 0.000 0.267 8 P C -2.405 174.777 177.300 -0.196 0.000 1.205 8 P CA -1.452 61.517 63.100 -0.218 0.000 0.765 8 P CB -0.801 30.861 31.700 -0.064 0.000 0.828 9 P HA 0.126 nan 4.420 nan 0.000 0.265 9 P C -2.395 174.861 177.300 -0.073 0.000 1.193 9 P CA -1.224 61.820 63.100 -0.093 0.000 0.765 9 P CB -0.998 30.667 31.700 -0.058 0.000 0.823 10 P HA -0.004 nan 4.420 nan 0.000 0.265 10 P C -0.072 177.210 177.300 -0.030 0.000 1.167 10 P CA 1.011 64.082 63.100 -0.049 0.000 0.760 10 P CB 0.179 31.853 31.700 -0.044 0.000 0.783 11 I N 1.345 121.904 120.570 -0.019 0.000 2.493 11 I HA 0.427 4.597 4.170 0.000 0.000 0.298 11 I C 0.518 176.629 176.117 -0.009 0.000 0.998 11 I CA -1.203 60.091 61.300 -0.010 0.000 1.137 11 I CB 1.808 39.808 38.000 -0.000 0.000 1.310 11 I HN 0.290 nan 8.210 nan 0.000 0.445 12 A N 3.393 126.208 122.820 -0.008 0.000 2.488 12 A HA 0.236 4.556 4.320 0.000 0.000 0.249 12 A C 0.582 178.163 177.584 -0.005 0.000 1.083 12 A CA 0.383 52.415 52.037 -0.008 0.000 0.768 12 A CB 0.036 19.031 19.000 -0.007 0.000 1.017 12 A HN 0.946 nan 8.150 nan 0.000 0.496 13 D N -0.968 119.429 120.400 -0.004 0.000 2.839 13 D HA -0.139 4.501 4.640 0.000 0.000 0.194 13 D C 0.030 176.331 176.300 0.002 0.000 0.988 13 D CA 2.002 56.001 54.000 -0.002 0.000 1.009 13 D CB -1.250 39.549 40.800 -0.002 0.000 1.067 13 D HN 0.982 nan 8.370 nan 0.000 0.444 14 E N -0.818 119.384 120.200 0.003 0.000 2.331 14 E HA 0.675 5.025 4.350 0.000 0.000 0.275 14 E C -2.874 173.731 176.600 0.009 0.000 0.895 14 E CA -1.738 54.668 56.400 0.010 0.000 0.753 14 E CB 2.335 32.046 29.700 0.017 0.000 1.216 14 E HN -0.087 nan 8.360 nan 0.000 0.434 15 P HA 0.112 nan 4.420 nan 0.000 0.289 15 P C -0.529 176.785 177.300 0.022 0.000 1.299 15 P CA -0.812 62.294 63.100 0.009 0.000 0.766 15 P CB 0.485 32.192 31.700 0.012 0.000 1.226 16 L N 0.708 121.939 121.223 0.013 0.000 2.375 16 L HA 0.217 4.557 4.340 0.000 0.000 0.276 16 L C -0.394 176.524 176.870 0.080 0.000 1.162 16 L CA 0.314 55.180 54.840 0.042 0.000 0.991 16 L CB -1.360 40.687 42.059 -0.021 0.000 1.315 16 L HN 0.213 nan 8.230 nan 0.000 0.431 17 T N 3.401 118.019 114.554 0.106 0.000 2.851 17 T HA 0.355 4.705 4.350 0.000 0.000 0.298 17 T C -0.052 174.762 174.700 0.190 0.000 0.977 17 T CA -0.220 61.950 62.100 0.116 0.000 1.126 17 T CB 0.957 69.883 68.868 0.097 0.000 0.916 17 T HN 0.238 nan 8.240 nan 0.000 0.529 18 V N 5.496 125.510 119.914 0.167 0.000 2.350 18 V HA 0.290 4.410 4.120 0.000 0.000 0.285 18 V C 0.135 176.339 176.094 0.183 0.000 1.014 18 V CA -1.119 61.314 62.300 0.222 0.000 0.831 18 V CB 1.111 33.011 31.823 0.130 0.000 1.000 18 V HN 0.792 nan 8.190 nan 0.000 0.433 19 N N 3.271 122.097 118.700 0.210 0.000 2.514 19 N HA 0.464 5.204 4.740 0.000 0.000 0.277 19 N C 0.120 175.752 175.510 0.203 0.000 1.126 19 N CA -0.040 53.112 53.050 0.170 0.000 0.978 19 N CB 2.132 40.706 38.487 0.146 0.000 1.106 19 N HN 0.808 nan 8.380 nan 0.000 0.461 20 T N -1.780 112.890 114.554 0.194 0.000 2.916 20 T HA 0.817 5.167 4.350 0.000 0.000 0.292 20 T C -0.027 174.848 174.700 0.292 0.000 1.055 20 T CA -0.939 61.310 62.100 0.247 0.000 1.009 20 T CB 2.132 71.155 68.868 0.258 0.000 1.118 20 T HN 0.443 nan 8.240 nan 0.000 0.497 21 G N 0.658 109.650 108.800 0.320 0.000 2.718 21 G HA2 0.663 4.623 3.960 0.000 0.000 0.295 21 G HA3 0.663 4.623 3.960 0.000 0.000 0.295 21 G C -1.745 173.351 174.900 0.326 0.000 1.421 21 G CA -0.900 44.413 45.100 0.354 0.000 0.902 21 G HN 0.915 nan 8.290 nan 0.000 0.501 22 I N 0.793 121.567 120.570 0.339 0.000 2.466 22 I HA 0.310 4.480 4.170 0.000 0.000 0.289 22 I C -1.552 174.888 176.117 0.538 0.000 1.026 22 I CA -0.850 60.666 61.300 0.360 0.000 1.078 22 I CB 2.522 40.587 38.000 0.109 0.000 1.249 22 I HN 0.547 nan 8.210 nan 0.000 0.429 23 Y N 7.137 127.666 120.300 0.382 0.000 2.356 23 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 23 Y C -0.727 175.298 175.900 0.208 0.000 0.958 23 Y CA -0.624 57.676 58.100 0.334 0.000 1.196 23 Y CB 1.014 39.674 38.460 0.333 0.000 1.137 23 Y HN 0.368 nan 8.280 nan 0.000 0.485 24 L N 7.810 128.892 121.223 -0.236 0.000 2.360 24 L HA 0.194 4.534 4.340 0.000 0.000 0.276 24 L C 0.734 177.516 176.870 -0.147 0.000 1.121 24 L CA 0.264 54.964 54.840 -0.233 0.000 0.845 24 L CB 0.853 42.665 42.059 -0.411 0.000 1.143 24 L HN 0.798 nan 8.230 nan 0.000 0.452 25 I N 0.972 121.503 120.570 -0.066 0.000 2.556 25 I HA 0.091 4.261 4.170 0.000 0.000 0.251 25 I C 0.449 176.539 176.117 -0.044 0.000 1.105 25 I CA 0.663 61.956 61.300 -0.012 0.000 1.436 25 I CB 0.390 38.330 38.000 -0.099 0.000 1.139 25 I HN 0.589 nan 8.210 nan 0.000 0.438 26 E N -0.690 119.480 120.200 -0.050 0.000 2.354 26 E HA 0.370 4.720 4.350 0.000 0.000 0.283 26 E C -1.809 174.861 176.600 0.117 0.000 0.938 26 E CA -0.480 55.920 56.400 -0.001 0.000 0.777 26 E CB 1.600 31.262 29.700 -0.063 0.000 1.222 26 E HN 0.031 nan 8.360 nan 0.000 0.423 27 C N 3.881 123.238 119.300 0.096 0.000 2.411 27 C HA 0.950 5.410 4.460 0.000 0.000 0.330 27 C C -1.125 173.907 174.990 0.069 0.000 1.224 27 C CA -0.524 58.549 59.018 0.091 0.000 1.770 27 C CB -0.436 27.274 27.740 -0.050 0.000 2.297 27 C HN 0.674 nan 8.230 nan 0.000 0.507 28 Y N -0.696 119.524 120.300 -0.134 0.000 2.702 28 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 28 Y C 0.067 175.935 175.900 -0.053 0.000 1.203 28 Y CA -0.601 57.421 58.100 -0.130 0.000 1.072 28 Y CB 0.335 38.741 38.460 -0.090 0.000 1.327 28 Y HN 0.829 nan 8.280 nan 0.000 0.456 29 S N 0.840 116.552 115.700 0.020 0.000 3.783 29 S HA -0.199 4.271 4.470 0.000 0.000 0.360 29 S C -0.536 174.042 174.600 -0.038 0.000 1.006 29 S CA 0.262 58.452 58.200 -0.018 0.000 1.115 29 S CB -1.312 61.854 63.200 -0.058 0.000 0.893 29 S HN 1.198 nan 8.310 nan 0.000 0.475 30 L N 3.070 124.277 121.223 -0.028 0.000 2.601 30 L HA 0.287 4.627 4.340 0.000 0.000 0.277 30 L C 0.721 177.610 176.870 0.032 0.000 1.219 30 L CA 1.024 55.876 54.840 0.020 0.000 0.915 30 L CB 0.273 42.311 42.059 -0.034 0.000 1.160 30 L HN 0.568 nan 8.230 nan 0.000 0.494 31 D N 2.231 122.659 120.400 0.048 0.000 2.398 31 D HA 0.057 4.697 4.640 0.000 0.000 0.247 31 D C 0.473 176.797 176.300 0.041 0.000 1.227 31 D CA -0.285 53.736 54.000 0.034 0.000 0.980 31 D CB 0.416 41.232 40.800 0.027 0.000 1.106 31 D HN 0.533 nan 8.370 nan 0.000 0.493 32 D N -0.667 119.754 120.400 0.035 0.000 2.263 32 D HA -0.108 4.532 4.640 0.000 0.000 0.208 32 D C 1.051 177.377 176.300 0.044 0.000 0.971 32 D CA 1.079 55.102 54.000 0.038 0.000 0.867 32 D CB -0.015 40.803 40.800 0.030 0.000 0.929 32 D HN 0.456 nan 8.370 nan 0.000 0.492 33 K N -0.238 120.188 120.400 0.044 0.000 2.374 33 K HA 0.362 4.682 4.320 0.000 0.000 0.196 33 K C 0.538 177.173 176.600 0.057 0.000 1.023 33 K CA 0.407 56.723 56.287 0.047 0.000 1.103 33 K CB 0.726 33.249 32.500 0.039 0.000 0.848 33 K HN -0.029 nan 8.250 nan 0.000 0.528 34 A N 1.396 124.254 122.820 0.064 0.000 2.791 34 A HA -0.281 4.039 4.320 0.000 0.000 0.292 34 A C 0.814 178.446 177.584 0.080 0.000 1.487 34 A CA 1.360 53.438 52.037 0.068 0.000 0.760 34 A CB -2.032 17.005 19.000 0.061 0.000 1.031 34 A HN 0.554 nan 8.150 nan 0.000 0.503 35 E N -0.956 119.296 120.200 0.087 0.000 2.290 35 E HA 0.142 4.492 4.350 0.000 0.000 0.197 35 E C 0.948 177.616 176.600 0.113 0.000 0.948 35 E CA 1.009 57.460 56.400 0.086 0.000 0.895 35 E CB 0.413 30.145 29.700 0.053 0.000 0.865 35 E HN 1.094 nan 8.360 nan 0.000 0.486 36 T N -1.159 113.466 114.554 0.118 0.000 2.883 36 T HA 0.609 4.960 4.350 0.000 0.000 0.301 36 T C -0.991 173.798 174.700 0.149 0.000 1.158 36 T CA -1.029 61.101 62.100 0.051 0.000 1.007 36 T CB 1.544 70.385 68.868 -0.046 0.000 1.186 36 T HN 0.087 nan 8.240 nan 0.000 0.499 37 F N -1.661 118.254 119.950 -0.057 0.000 2.693 37 F HA 0.753 5.280 4.527 0.000 0.000 0.309 37 F C -1.063 174.618 175.800 -0.198 0.000 1.129 37 F CA -1.390 56.528 58.000 -0.137 0.000 0.948 37 F CB 1.261 40.199 39.000 -0.103 0.000 1.315 37 F HN 0.638 nan 8.300 nan 0.000 0.447 38 K N 1.502 121.741 120.400 -0.268 0.000 2.098 38 K HA 0.766 5.087 4.320 0.000 0.000 0.261 38 K C -1.335 175.094 176.600 -0.285 0.000 0.987 38 K CA -1.056 54.939 56.287 -0.487 0.000 0.916 38 K CB 2.305 34.230 32.500 -0.958 0.000 1.039 38 K HN 0.546 nan 8.250 nan 0.000 0.455 39 V N 2.293 122.122 119.914 -0.142 0.000 2.638 39 V HA 0.216 4.336 4.120 0.000 0.000 0.306 39 V C -0.623 175.445 176.094 -0.044 0.000 1.052 39 V CA -0.977 61.334 62.300 0.019 0.000 0.885 39 V CB 1.840 33.723 31.823 0.099 0.000 0.999 39 V HN 0.779 nan 8.190 nan 0.000 0.424 40 N N 3.095 121.780 118.700 -0.026 0.000 2.372 40 N HA 0.805 5.545 4.740 0.000 0.000 0.285 40 N C -0.819 174.448 175.510 -0.406 0.000 1.008 40 N CA 0.066 52.986 53.050 -0.216 0.000 0.880 40 N CB 2.157 40.605 38.487 -0.065 0.000 1.239 40 N HN 0.900 nan 8.380 nan 0.000 0.484 41 A N 2.561 124.920 122.820 -0.768 0.000 2.581 41 A HA 0.657 4.977 4.320 0.000 0.000 0.290 41 A C -1.844 175.396 177.584 -0.573 0.000 1.119 41 A CA -0.586 51.086 52.037 -0.607 0.000 0.670 41 A CB 0.746 19.481 19.000 -0.442 0.000 1.280 41 A HN 0.490 nan 8.150 nan 0.000 0.425 42 F N -0.109 119.870 119.950 0.047 0.000 2.422 42 F HA 0.641 5.168 4.527 0.000 0.000 0.333 42 F C -0.001 176.021 175.800 0.370 0.000 1.095 42 F CA -0.526 57.584 58.000 0.184 0.000 1.038 42 F CB 1.872 40.970 39.000 0.164 0.000 1.156 42 F HN 0.416 nan 8.300 nan 0.000 0.483 43 L N 2.353 123.955 121.223 0.631 0.000 2.325 43 L HA 0.582 4.922 4.340 0.000 0.000 0.281 43 L C -0.601 176.536 176.870 0.445 0.000 1.004 43 L CA 0.009 55.173 54.840 0.540 0.000 0.823 43 L CB 1.389 43.760 42.059 0.520 0.000 1.236 43 L HN 0.459 nan 8.230 nan 0.000 0.415 44 S N 5.527 121.453 115.700 0.377 0.000 2.489 44 S HA 0.815 5.285 4.470 0.000 0.000 0.291 44 S C -0.667 174.156 174.600 0.370 0.000 1.151 44 S CA -0.485 57.917 58.200 0.337 0.000 1.082 44 S CB 0.967 64.315 63.200 0.247 0.000 1.019 44 S HN 0.565 nan 8.310 nan 0.000 0.492 45 L N 1.781 123.275 121.223 0.452 0.000 2.388 45 L HA 0.722 5.062 4.340 0.000 0.000 0.264 45 L C -0.341 176.789 176.870 0.434 0.000 0.998 45 L CA -0.562 54.538 54.840 0.433 0.000 0.817 45 L CB 2.274 44.582 42.059 0.415 0.000 1.338 45 L HN 0.560 nan 8.230 nan 0.000 0.414 46 S N 1.193 117.139 115.700 0.410 0.000 2.548 46 S HA 0.822 5.292 4.470 0.000 0.000 0.276 46 S C -1.939 172.895 174.600 0.390 0.000 1.129 46 S CA -0.450 57.887 58.200 0.229 0.000 0.931 46 S CB 1.206 64.482 63.200 0.126 0.000 1.068 46 S HN 0.594 nan 8.310 nan 0.000 0.480 47 W N 2.745 124.109 121.300 0.106 0.000 2.989 47 W HA 0.712 5.372 4.660 0.000 0.000 0.344 47 W C -1.787 174.788 176.519 0.095 0.000 1.233 47 W CA -0.958 56.451 57.345 0.107 0.000 1.187 47 W CB 0.333 29.889 29.460 0.160 0.000 1.443 47 W HN 0.625 nan 8.180 nan 0.000 0.573 48 K N 1.678 122.183 120.400 0.175 0.000 2.156 48 K HA 0.377 4.697 4.320 0.000 0.000 0.271 48 K C -1.354 175.342 176.600 0.160 0.000 0.995 48 K CA -0.188 56.130 56.287 0.053 0.000 0.890 48 K CB 1.138 33.676 32.500 0.063 0.000 1.073 48 K HN 0.447 nan 8.250 nan 0.000 0.454 49 D N 3.296 123.731 120.400 0.058 0.000 2.402 49 D HA 0.119 4.759 4.640 0.000 0.000 0.252 49 D C 0.432 176.760 176.300 0.046 0.000 1.294 49 D CA -0.446 53.622 54.000 0.114 0.000 0.948 49 D CB 0.801 41.717 40.800 0.194 0.000 1.202 49 D HN 0.740 nan 8.370 nan 0.000 0.561 50 R N 2.774 123.295 120.500 0.035 0.000 2.237 50 R HA 0.003 4.343 4.340 0.000 0.000 0.219 50 R C 0.963 177.282 176.300 0.033 0.000 1.080 50 R CA 0.548 56.661 56.100 0.021 0.000 0.995 50 R CB -0.002 30.304 30.300 0.010 0.000 0.875 50 R HN 0.171 nan 8.270 nan 0.000 0.462 51 R N 0.651 121.173 120.500 0.037 0.000 2.280 51 R HA 0.098 4.438 4.340 0.000 0.000 0.207 51 R C 1.567 177.907 176.300 0.067 0.000 1.043 51 R CA 0.735 56.862 56.100 0.045 0.000 1.006 51 R CB -0.020 30.302 30.300 0.037 0.000 0.885 51 R HN 0.286 nan 8.270 nan 0.000 0.467 52 L N 0.036 121.299 121.223 0.066 0.000 2.616 52 L HA 0.294 4.634 4.340 0.000 0.000 0.229 52 L C 0.751 177.752 176.870 0.219 0.000 1.110 52 L CA -0.573 54.334 54.840 0.111 0.000 0.884 52 L CB 0.084 42.147 42.059 0.007 0.000 1.115 52 L HN 0.022 nan 8.230 nan 0.000 0.481 53 A N 1.501 124.395 122.820 0.123 0.000 2.561 53 A HA 0.258 4.578 4.320 0.000 0.000 0.234 53 A C -0.343 177.348 177.584 0.180 0.000 1.055 53 A CA 0.455 52.529 52.037 0.063 0.000 0.756 53 A CB -0.313 18.683 19.000 -0.006 0.000 0.986 53 A HN 0.327 nan 8.150 nan 0.000 0.505 54 F N -0.561 119.407 119.950 0.030 0.000 2.645 54 F HA 0.610 5.137 4.527 0.000 0.000 0.310 54 F C -0.829 174.983 175.800 0.021 0.000 1.102 54 F CA -1.659 56.361 58.000 0.032 0.000 0.952 54 F CB 1.260 40.288 39.000 0.046 0.000 1.326 54 F HN 0.409 nan 8.300 nan 0.000 0.456 55 D N 3.400 123.899 120.400 0.165 0.000 2.339 55 D HA 0.323 4.963 4.640 0.000 0.000 0.241 55 D C -1.771 174.658 176.300 0.214 0.000 1.183 55 D CA -2.632 51.416 54.000 0.081 0.000 0.859 55 D CB 1.687 42.532 40.800 0.075 0.000 1.067 55 D HN 0.337 nan 8.370 nan 0.000 0.484 56 P HA -0.075 nan 4.420 nan 0.000 0.227 56 P C 1.434 178.816 177.300 0.136 0.000 1.161 56 P CA 0.157 63.400 63.100 0.238 0.000 0.788 56 P CB 0.649 32.421 31.700 0.119 0.000 0.822 57 V N 1.499 121.459 119.914 0.077 0.000 2.239 57 V HA -0.161 3.959 4.120 0.000 0.000 0.242 57 V C 2.850 178.977 176.094 0.055 0.000 1.038 57 V CA 1.787 64.117 62.300 0.051 0.000 1.002 57 V CB -1.047 30.793 31.823 0.028 0.000 0.641 57 V HN 0.032 nan 8.190 nan 0.000 0.449 58 R N 0.938 121.474 120.500 0.059 0.000 2.096 58 R HA -0.125 4.215 4.340 0.000 0.000 0.235 58 R C 2.542 178.879 176.300 0.062 0.000 1.127 58 R CA 1.747 57.879 56.100 0.053 0.000 0.968 58 R CB -0.639 29.689 30.300 0.048 0.000 0.861 58 R HN 0.693 nan 8.270 nan 0.000 0.440 59 S N -0.580 115.179 115.700 0.098 0.000 2.406 59 S HA 0.008 4.478 4.470 0.000 0.000 0.228 59 S C 1.524 176.153 174.600 0.048 0.000 1.020 59 S CA 0.789 59.036 58.200 0.078 0.000 0.965 59 S CB 0.117 63.388 63.200 0.118 0.000 0.798 59 S HN 0.524 nan 8.310 nan 0.000 0.488 60 G N 0.403 109.245 108.800 0.070 0.000 2.137 60 G HA2 -0.150 3.810 3.960 0.000 0.000 0.237 60 G HA3 -0.150 3.810 3.960 0.000 0.000 0.237 60 G C 0.033 174.962 174.900 0.049 0.000 1.002 60 G CA 0.335 45.464 45.100 0.047 0.000 0.702 60 G HN 1.718 nan 8.290 nan 0.000 0.515 61 V N -4.745 115.226 119.914 0.096 0.000 3.114 61 V HA 0.903 5.023 4.120 0.000 0.000 0.308 61 V C 0.685 176.931 176.094 0.254 0.000 1.168 61 V CA -1.133 61.224 62.300 0.095 0.000 1.015 61 V CB 1.896 33.700 31.823 -0.032 0.000 1.050 61 V HN -0.018 nan 8.190 nan 0.000 0.433 62 R N 0.638 121.261 120.500 0.206 0.000 2.316 62 R HA 0.537 4.877 4.340 0.000 0.000 0.201 62 R C -0.549 175.944 176.300 0.323 0.000 0.888 62 R CA 0.517 56.756 56.100 0.232 0.000 1.041 62 R CB 1.448 31.812 30.300 0.106 0.000 1.115 62 R HN 0.637 nan 8.270 nan 0.000 0.559 63 V N 1.581 121.644 119.914 0.250 0.000 2.851 63 V HA 0.319 4.439 4.120 0.000 0.000 0.307 63 V C -0.738 175.368 176.094 0.020 0.000 1.129 63 V CA -0.955 61.473 62.300 0.214 0.000 0.932 63 V CB 3.078 34.964 31.823 0.106 0.000 1.024 63 V HN -0.040 nan 8.190 nan 0.000 0.426 64 K N 1.709 122.106 120.400 -0.004 0.000 2.207 64 K HA 0.732 5.052 4.320 0.000 0.000 0.255 64 K C -0.664 175.911 176.600 -0.042 0.000 0.941 64 K CA -0.619 55.569 56.287 -0.164 0.000 0.825 64 K CB 2.202 34.530 32.500 -0.287 0.000 1.119 64 K HN 0.667 nan 8.250 nan 0.000 0.430 65 T N 1.852 116.298 114.554 -0.181 0.000 2.859 65 T HA 0.461 4.811 4.350 0.000 0.000 0.281 65 T C -1.133 173.413 174.700 -0.258 0.000 1.005 65 T CA -0.385 61.658 62.100 -0.095 0.000 1.025 65 T CB 0.357 69.176 68.868 -0.081 0.000 0.977 65 T HN 0.295 nan 8.240 nan 0.000 0.458 66 Y N 0.504 120.816 120.300 0.019 0.000 2.605 66 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 66 Y C 0.123 176.055 175.900 0.054 0.000 1.036 66 Y CA -1.203 56.921 58.100 0.040 0.000 1.065 66 Y CB 1.710 40.212 38.460 0.070 0.000 1.288 66 Y HN 0.455 nan 8.280 nan 0.000 0.481 67 E N 2.767 123.109 120.200 0.238 0.000 2.204 67 E HA 0.353 4.703 4.350 0.000 0.000 0.276 67 E C -1.969 174.747 176.600 0.193 0.000 0.974 67 E CA -2.556 53.941 56.400 0.163 0.000 0.815 67 E CB 1.286 31.051 29.700 0.108 0.000 1.119 67 E HN 0.159 nan 8.360 nan 0.000 0.393 68 P HA -0.186 nan 4.420 nan 0.000 0.218 68 P C -0.031 177.344 177.300 0.124 0.000 1.146 68 P CA 1.232 64.435 63.100 0.173 0.000 0.813 68 P CB 0.353 32.154 31.700 0.167 0.000 0.778 69 E N 0.014 120.280 120.200 0.109 0.000 2.274 69 E HA -0.008 4.343 4.350 0.000 0.000 0.194 69 E C 2.059 178.723 176.600 0.106 0.000 0.996 69 E CA 1.126 57.579 56.400 0.088 0.000 0.840 69 E CB -0.834 28.909 29.700 0.071 0.000 0.772 69 E HN 0.253 nan 8.360 nan 0.000 0.491 70 A N 0.767 123.675 122.820 0.145 0.000 2.178 70 A HA 0.239 4.559 4.320 0.000 0.000 0.211 70 A C 0.994 178.665 177.584 0.144 0.000 1.157 70 A CA 0.155 52.294 52.037 0.170 0.000 0.780 70 A CB -0.414 18.743 19.000 0.262 0.000 0.828 70 A HN 0.348 nan 8.150 nan 0.000 0.476 71 I N -7.265 113.382 120.570 0.128 0.000 3.042 71 I HA 0.670 4.840 4.170 0.000 0.000 0.310 71 I C -0.588 175.644 176.117 0.192 0.000 1.117 71 I CA -1.458 59.914 61.300 0.120 0.000 1.003 71 I CB 1.228 39.236 38.000 0.013 0.000 1.228 71 I HN 0.154 nan 8.210 nan 0.000 0.443 72 W N 4.940 126.282 121.300 0.070 0.000 2.216 72 W HA 0.649 5.309 4.660 0.000 0.000 0.326 72 W C -1.243 175.304 176.519 0.047 0.000 1.319 72 W CA -0.038 57.326 57.345 0.031 0.000 1.213 72 W CB 0.609 30.071 29.460 0.003 0.000 1.171 72 W HN 0.354 nan 8.180 nan 0.000 0.557 73 I N 8.821 128.813 120.570 -0.963 0.000 2.534 73 I HA 0.227 4.397 4.170 0.000 0.000 0.288 73 I C -1.777 173.216 176.117 -1.874 0.000 1.077 73 I CA -2.412 58.175 61.300 -1.188 0.000 1.051 73 I CB 2.078 39.752 38.000 -0.544 0.000 1.234 73 I HN 0.240 nan 8.210 nan 0.000 0.425 74 P HA 0.035 nan 4.420 nan 0.000 0.266 74 P C -0.948 175.891 177.300 -0.768 0.000 1.195 74 P CA 0.061 62.348 63.100 -1.354 0.000 0.768 74 P CB 0.487 31.656 31.700 -0.885 0.000 0.838 75 E N 2.740 122.653 120.200 -0.479 0.000 2.089 75 E HA 0.301 4.651 4.350 0.000 0.000 0.284 75 E C -0.067 176.428 176.600 -0.176 0.000 1.023 75 E CA -0.599 55.628 56.400 -0.289 0.000 0.819 75 E CB 0.569 30.151 29.700 -0.197 0.000 1.076 75 E HN 0.330 nan 8.360 nan 0.000 0.396 76 I N 3.288 123.772 120.570 -0.143 0.000 2.385 76 I HA 0.302 4.472 4.170 0.000 0.000 0.294 76 I C 0.262 176.399 176.117 0.033 0.000 0.988 76 I CA -0.707 60.567 61.300 -0.043 0.000 1.265 76 I CB 0.908 38.907 38.000 -0.001 0.000 1.388 76 I HN 0.320 nan 8.210 nan 0.000 0.480 77 R N 5.286 125.826 120.500 0.067 0.000 2.439 77 R HA 0.426 4.766 4.340 0.000 0.000 0.310 77 R C -1.047 175.381 176.300 0.214 0.000 0.955 77 R CA -0.888 55.282 56.100 0.116 0.000 0.853 77 R CB 1.306 31.635 30.300 0.047 0.000 1.171 77 R HN 0.208 nan 8.270 nan 0.000 0.449 78 F N 1.825 121.729 119.950 -0.077 0.000 2.495 78 F HA 0.053 4.580 4.527 0.000 0.000 0.365 78 F C 1.819 177.619 175.800 0.000 0.000 1.090 78 F CA -0.393 57.580 58.000 -0.045 0.000 1.235 78 F CB 0.425 39.365 39.000 -0.101 0.000 1.119 78 F HN 0.198 nan 8.300 nan 0.000 0.562 79 V N 2.121 122.137 119.914 0.170 0.000 2.273 79 V HA -0.191 3.929 4.120 0.000 0.000 0.242 79 V C 1.308 177.476 176.094 0.124 0.000 1.035 79 V CA 1.466 63.839 62.300 0.121 0.000 1.013 79 V CB -0.425 31.455 31.823 0.094 0.000 0.652 79 V HN 0.785 nan 8.190 nan 0.000 0.452 80 N N 1.979 120.785 118.700 0.177 0.000 3.322 80 N HA 0.201 4.941 4.740 0.000 0.000 0.290 80 N C -0.615 174.948 175.510 0.088 0.000 1.297 80 N CA 0.060 53.192 53.050 0.137 0.000 1.167 80 N CB 0.629 39.240 38.487 0.207 0.000 1.434 80 N HN 0.410 nan 8.380 nan 0.000 0.526 81 V N -3.135 116.820 119.914 0.068 0.000 2.914 81 V HA 0.438 4.558 4.120 0.000 0.000 0.314 81 V C 1.268 177.356 176.094 -0.010 0.000 1.084 81 V CA -0.956 61.354 62.300 0.016 0.000 0.963 81 V CB 2.151 33.988 31.823 0.024 0.000 1.025 81 V HN 0.298 nan 8.190 nan 0.000 0.432 82 E N 2.188 122.365 120.200 -0.040 0.000 2.012 82 E HA -0.119 4.231 4.350 0.000 0.000 0.197 82 E C 0.373 176.956 176.600 -0.028 0.000 1.007 82 E CA 1.542 57.921 56.400 -0.034 0.000 0.816 82 E CB 0.166 29.838 29.700 -0.046 0.000 0.762 82 E HN 0.846 nan 8.360 nan 0.000 0.451 83 N N -0.796 117.881 118.700 -0.038 0.000 2.362 83 N HA 0.333 5.073 4.740 0.000 0.000 0.299 83 N C -1.151 174.327 175.510 -0.053 0.000 1.170 83 N CA -0.048 52.979 53.050 -0.038 0.000 0.825 83 N CB 1.595 40.059 38.487 -0.037 0.000 1.299 83 N HN 0.225 nan 8.380 nan 0.000 0.502 84 A N 1.104 123.893 122.820 -0.052 0.000 2.603 84 A HA -0.049 4.271 4.320 0.000 0.000 0.235 84 A C 0.870 178.381 177.584 -0.121 0.000 1.035 84 A CA 0.183 52.172 52.037 -0.081 0.000 0.755 84 A CB -0.214 18.748 19.000 -0.063 0.000 0.954 84 A HN 0.717 nan 8.150 nan 0.000 0.511 85 R N 1.493 121.857 120.500 -0.227 0.000 2.811 85 R HA 0.152 4.492 4.340 0.000 0.000 0.265 85 R C -0.821 175.407 176.300 -0.121 0.000 1.026 85 R CA 0.222 56.174 56.100 -0.247 0.000 1.142 85 R CB 0.233 30.189 30.300 -0.575 0.000 1.027 85 R HN 0.607 nan 8.270 nan 0.000 0.465 86 D N 0.652 121.025 120.400 -0.046 0.000 2.373 86 D HA 0.413 5.053 4.640 0.000 0.000 0.227 86 D C -1.353 174.967 176.300 0.033 0.000 1.091 86 D CA -0.289 53.704 54.000 -0.011 0.000 0.840 86 D CB 1.344 42.141 40.800 -0.004 0.000 1.060 86 D HN 0.710 nan 8.370 nan 0.000 0.502 87 A N 3.758 126.596 122.820 0.031 0.000 2.365 87 A HA 0.602 4.922 4.320 0.000 0.000 0.318 87 A C -1.070 176.550 177.584 0.059 0.000 1.091 87 A CA -0.846 51.236 52.037 0.075 0.000 0.763 87 A CB 1.271 20.322 19.000 0.085 0.000 1.248 87 A HN 0.550 nan 8.150 nan 0.000 0.442 88 D N 1.833 122.269 120.400 0.061 0.000 2.481 88 D HA 0.337 4.977 4.640 0.000 0.000 0.246 88 D C -0.346 175.977 176.300 0.039 0.000 1.109 88 D CA -0.171 53.855 54.000 0.044 0.000 0.845 88 D CB 1.992 42.807 40.800 0.024 0.000 1.160 88 D HN 0.234 nan 8.370 nan 0.000 0.534 89 V N 2.567 122.497 119.914 0.025 0.000 2.557 89 V HA -0.062 4.058 4.120 0.000 0.000 0.301 89 V C 1.491 177.560 176.094 -0.041 0.000 1.026 89 V CA 0.223 62.491 62.300 -0.054 0.000 1.137 89 V CB 1.155 32.969 31.823 -0.015 0.000 0.917 89 V HN 0.419 nan 8.190 nan 0.000 0.484 90 V N 3.065 122.936 119.914 -0.072 0.000 2.690 90 V HA 0.182 4.302 4.120 0.000 0.000 0.240 90 V C 0.428 176.493 176.094 -0.048 0.000 1.078 90 V CA 1.052 63.342 62.300 -0.016 0.000 1.102 90 V CB 0.271 32.125 31.823 0.052 0.000 0.800 90 V HN 1.017 nan 8.190 nan 0.000 0.479 91 D N -1.191 119.149 120.400 -0.100 0.000 2.977 91 D HA 0.496 5.136 4.640 0.000 0.000 0.220 91 D C -1.327 174.933 176.300 -0.066 0.000 1.267 91 D CA -0.242 53.718 54.000 -0.066 0.000 0.884 91 D CB 1.536 42.300 40.800 -0.060 0.000 1.667 91 D HN 0.129 nan 8.370 nan 0.000 0.536 92 I N 3.012 123.597 120.570 0.025 0.000 2.411 92 I HA 0.424 4.594 4.170 0.000 0.000 0.284 92 I C -0.558 175.627 176.117 0.114 0.000 1.012 92 I CA -0.589 60.776 61.300 0.108 0.000 1.119 92 I CB 1.680 39.808 38.000 0.214 0.000 1.261 92 I HN 0.365 nan 8.210 nan 0.000 0.448 93 S N 5.533 121.281 115.700 0.080 0.000 2.541 93 S HA 0.794 5.264 4.470 0.000 0.000 0.280 93 S C -0.932 173.720 174.600 0.087 0.000 1.112 93 S CA -0.684 57.573 58.200 0.095 0.000 0.925 93 S CB 2.175 65.406 63.200 0.052 0.000 1.067 93 S HN 0.223 nan 8.310 nan 0.000 0.479 94 V N 2.674 122.692 119.914 0.172 0.000 2.513 94 V HA 0.569 4.689 4.120 0.000 0.000 0.299 94 V C 0.381 176.638 176.094 0.273 0.000 1.035 94 V CA -0.604 61.803 62.300 0.178 0.000 0.889 94 V CB 1.730 33.715 31.823 0.270 0.000 0.988 94 V HN 1.026 nan 8.190 nan 0.000 0.440 95 S N 5.249 121.031 115.700 0.137 0.000 2.632 95 S HA 0.312 4.782 4.470 0.000 0.000 0.267 95 S C -1.639 172.853 174.600 -0.181 0.000 1.276 95 S CA -0.894 57.338 58.200 0.054 0.000 0.998 95 S CB 1.324 64.502 63.200 -0.037 0.000 0.953 95 S HN 0.626 nan 8.310 nan 0.000 0.547 96 P HA -0.129 nan 4.420 nan 0.000 0.218 96 P C 0.698 177.670 177.300 -0.547 0.000 1.148 96 P CA 1.055 63.466 63.100 -1.149 0.000 0.822 96 P CB -0.087 31.164 31.700 -0.749 0.000 0.784 97 D N -1.827 118.403 120.400 -0.284 0.000 2.336 97 D HA 0.074 4.714 4.640 0.000 0.000 0.229 97 D C 1.307 177.546 176.300 -0.102 0.000 1.061 97 D CA 0.524 54.428 54.000 -0.161 0.000 0.875 97 D CB -1.009 39.727 40.800 -0.108 0.000 0.904 97 D HN 0.219 nan 8.370 nan 0.000 0.525 98 G N -0.297 108.448 108.800 -0.091 0.000 2.141 98 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 98 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 98 G C 0.268 175.118 174.900 -0.084 0.000 0.982 98 G CA 0.241 45.319 45.100 -0.037 0.000 0.662 98 G HN 0.427 nan 8.290 nan 0.000 0.527 99 T N 1.215 115.711 114.554 -0.097 0.000 2.799 99 T HA 0.447 4.797 4.350 0.000 0.000 0.296 99 T C 0.623 175.190 174.700 -0.222 0.000 0.947 99 T CA 0.042 62.052 62.100 -0.151 0.000 1.141 99 T CB 1.982 70.793 68.868 -0.095 0.000 0.891 99 T HN 0.475 nan 8.240 nan 0.000 0.533 100 V N 5.063 124.687 119.914 -0.483 0.000 2.439 100 V HA 0.299 4.419 4.120 0.000 0.000 0.282 100 V C 0.244 176.029 176.094 -0.514 0.000 1.039 100 V CA -0.697 61.242 62.300 -0.602 0.000 0.913 100 V CB 1.313 32.459 31.823 -1.128 0.000 0.983 100 V HN 0.795 nan 8.190 nan 0.000 0.460 101 Q N 3.488 123.156 119.800 -0.220 0.000 2.348 101 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 101 Q C -1.531 174.502 176.000 0.054 0.000 0.998 101 Q CA -0.543 55.223 55.803 -0.062 0.000 0.831 101 Q CB 2.356 31.082 28.738 -0.019 0.000 1.251 101 Q HN 0.781 nan 8.270 nan 0.000 0.456 102 Y N 3.272 123.588 120.300 0.027 0.000 2.393 102 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 102 Y C -1.887 174.102 175.900 0.148 0.000 0.988 102 Y CA -1.177 57.003 58.100 0.132 0.000 1.078 102 Y CB 1.054 39.700 38.460 0.310 0.000 1.203 102 Y HN 0.571 nan 8.280 nan 0.000 0.453 103 L N 6.769 127.780 121.223 -0.353 0.000 2.409 103 L HA 0.503 4.843 4.340 0.000 0.000 0.272 103 L C -1.355 175.309 176.870 -0.343 0.000 0.980 103 L CA -0.301 54.423 54.840 -0.194 0.000 0.826 103 L CB 1.747 43.753 42.059 -0.088 0.000 1.268 103 L HN 0.821 nan 8.230 nan 0.000 0.407 104 E N 4.252 124.419 120.200 -0.056 0.000 2.336 104 E HA 0.559 4.909 4.350 0.000 0.000 0.267 104 E C -1.243 175.528 176.600 0.284 0.000 0.906 104 E CA -1.158 55.278 56.400 0.060 0.000 0.781 104 E CB 1.981 31.758 29.700 0.129 0.000 1.261 104 E HN 0.432 nan 8.360 nan 0.000 0.436 105 R N 2.183 122.784 120.500 0.169 0.000 2.407 105 R HA 0.410 4.750 4.340 0.000 0.000 0.303 105 R C -1.390 174.927 176.300 0.028 0.000 0.981 105 R CA -0.428 55.642 56.100 -0.050 0.000 0.905 105 R CB 0.693 30.862 30.300 -0.218 0.000 1.099 105 R HN 0.650 nan 8.270 nan 0.000 0.459 106 F N -0.291 119.593 119.950 -0.110 0.000 2.629 106 F HA 0.646 5.173 4.527 0.000 0.000 0.316 106 F C -1.085 174.649 175.800 -0.111 0.000 1.081 106 F CA -0.993 56.942 58.000 -0.107 0.000 0.954 106 F CB 1.805 40.720 39.000 -0.142 0.000 1.337 106 F HN 0.309 nan 8.300 nan 0.000 0.474 107 S N 1.107 116.859 115.700 0.086 0.000 2.538 107 S HA 0.914 5.384 4.470 0.000 0.000 0.288 107 S C -1.205 173.458 174.600 0.105 0.000 1.108 107 S CA 0.034 58.244 58.200 0.016 0.000 0.971 107 S CB 1.174 64.377 63.200 0.005 0.000 1.041 107 S HN 1.551 nan 8.310 nan 0.000 0.483 108 A N 3.386 126.242 122.820 0.058 0.000 2.612 108 A HA 0.739 5.059 4.320 0.000 0.000 0.293 108 A C -1.113 176.416 177.584 -0.092 0.000 1.075 108 A CA -0.837 51.194 52.037 -0.009 0.000 0.680 108 A CB 1.360 20.355 19.000 -0.009 0.000 1.279 108 A HN 0.805 nan 8.150 nan 0.000 0.411 109 R N 1.483 121.907 120.500 -0.126 0.000 2.215 109 R HA 0.563 4.903 4.340 0.000 0.000 0.336 109 R C -1.352 174.809 176.300 -0.232 0.000 0.996 109 R CA -0.221 55.759 56.100 -0.200 0.000 0.847 109 R CB 0.692 30.904 30.300 -0.147 0.000 1.127 109 R HN 0.507 nan 8.270 nan 0.000 0.465 110 V N 6.816 126.470 119.914 -0.435 0.000 2.465 110 V HA 0.205 4.325 4.120 0.000 0.000 0.279 110 V C 0.305 176.144 176.094 -0.425 0.000 1.045 110 V CA -0.565 61.467 62.300 -0.446 0.000 0.938 110 V CB 1.471 32.869 31.823 -0.708 0.000 0.986 110 V HN 0.678 nan 8.190 nan 0.000 0.467 111 L N 4.644 125.769 121.223 -0.164 0.000 2.288 111 L HA 0.485 4.825 4.340 0.000 0.000 0.283 111 L C 0.282 177.163 176.870 0.019 0.000 1.072 111 L CA 0.305 55.110 54.840 -0.057 0.000 0.862 111 L CB 0.824 42.880 42.059 -0.004 0.000 1.245 111 L HN 0.656 nan 8.230 nan 0.000 0.432 112 S N 3.803 119.546 115.700 0.072 0.000 2.385 112 S HA 0.380 4.850 4.470 0.000 0.000 0.191 112 S C -2.613 172.114 174.600 0.212 0.000 1.196 112 S CA -0.867 57.442 58.200 0.181 0.000 1.178 112 S CB 0.944 64.294 63.200 0.249 0.000 1.258 112 S HN 0.187 nan 8.310 nan 0.000 0.430 113 P HA 0.194 nan 4.420 nan 0.000 0.268 113 P C -0.770 176.563 177.300 0.054 0.000 1.204 113 P CA -0.374 62.784 63.100 0.098 0.000 0.768 113 P CB 0.371 32.114 31.700 0.072 0.000 0.842 114 L N 3.481 124.706 121.223 0.003 0.000 2.397 114 L HA 0.166 4.506 4.340 0.000 0.000 0.271 114 L C 1.146 178.010 176.870 -0.011 0.000 1.148 114 L CA 0.528 55.313 54.840 -0.092 0.000 0.825 114 L CB -0.279 41.644 42.059 -0.227 0.000 1.117 114 L HN 0.379 nan 8.230 nan 0.000 0.456 123 S N -0.703 115.053 115.700 0.094 0.000 2.600 123 S HA 0.875 5.345 4.470 0.000 0.000 0.300 123 S C -0.626 174.024 174.600 0.083 0.000 1.087 123 S CA -0.551 57.717 58.200 0.113 0.000 0.965 123 S CB 2.641 65.881 63.200 0.067 0.000 1.089 123 S HN 0.509 nan 8.310 nan 0.000 0.496 124 Q N -0.191 119.638 119.800 0.048 0.000 2.693 124 Q HA 0.714 5.054 4.340 0.000 0.000 0.306 124 Q C -1.639 174.307 176.000 -0.090 0.000 0.969 124 Q CA -1.142 54.656 55.803 -0.009 0.000 0.757 124 Q CB 1.386 30.118 28.738 -0.010 0.000 1.494 124 Q HN 0.561 nan 8.270 nan 0.000 0.459 125 T N 1.391 115.886 114.554 -0.098 0.000 2.847 125 T HA 0.504 4.854 4.350 0.000 0.000 0.291 125 T C -0.483 174.061 174.700 -0.259 0.000 0.998 125 T CA -0.578 61.404 62.100 -0.198 0.000 0.967 125 T CB 0.441 69.218 68.868 -0.152 0.000 0.954 125 T HN 0.359 nan 8.240 nan 0.000 0.441 126 L N 3.271 124.288 121.223 -0.343 0.000 2.387 126 L HA 0.615 4.955 4.340 0.000 0.000 0.266 126 L C 0.276 176.899 176.870 -0.412 0.000 1.059 126 L CA -1.101 53.611 54.840 -0.214 0.000 0.801 126 L CB 0.835 42.786 42.059 -0.181 0.000 1.223 126 L HN 0.547 nan 8.230 nan 0.000 0.456 127 H N 1.784 120.833 119.070 -0.035 0.000 2.717 127 H HA 0.538 5.094 4.556 0.000 0.000 0.366 127 H C -1.033 174.167 175.328 -0.214 0.000 1.132 127 H CA -0.531 55.382 56.048 -0.226 0.000 1.180 127 H CB 2.749 32.202 29.762 -0.514 0.000 1.678 127 H HN 0.364 nan 8.280 nan 0.000 0.537 128 I N 3.246 123.748 120.570 -0.112 0.000 2.418 128 I HA 0.188 4.358 4.170 0.000 0.000 0.287 128 I C -0.982 175.010 176.117 -0.207 0.000 1.008 128 I CA -0.687 60.567 61.300 -0.076 0.000 1.104 128 I CB 1.013 39.055 38.000 0.070 0.000 1.264 128 I HN 0.329 nan 8.210 nan 0.000 0.438 129 Y N 6.279 126.596 120.300 0.029 0.000 2.342 129 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 129 Y C -0.400 175.415 175.900 -0.141 0.000 1.067 129 Y CA -0.787 57.305 58.100 -0.015 0.000 1.128 129 Y CB 1.490 39.949 38.460 -0.001 0.000 1.200 129 Y HN 0.348 nan 8.280 nan 0.000 0.464 130 L N 4.863 126.099 121.223 0.020 0.000 2.386 130 L HA 0.620 4.960 4.340 0.000 0.000 0.271 130 L C -0.369 176.497 176.870 -0.008 0.000 0.993 130 L CA -0.704 54.064 54.840 -0.121 0.000 0.819 130 L CB 1.750 43.681 42.059 -0.215 0.000 1.294 130 L HN 0.595 nan 8.230 nan 0.000 0.414 131 I N 0.049 120.615 120.570 -0.008 0.000 3.206 131 I HA 0.858 5.028 4.170 0.000 0.000 0.313 131 I C -1.240 174.872 176.117 -0.008 0.000 1.103 131 I CA -1.149 60.150 61.300 -0.001 0.000 0.985 131 I CB 2.320 40.320 38.000 -0.001 0.000 1.240 131 I HN 0.308 nan 8.210 nan 0.000 0.464 132 V N 2.004 121.911 119.914 -0.012 0.000 2.735 132 V HA 0.538 4.658 4.120 0.000 0.000 0.310 132 V C -0.284 175.800 176.094 -0.017 0.000 1.061 132 V CA -0.692 61.592 62.300 -0.026 0.000 0.913 132 V CB 2.248 34.054 31.823 -0.028 0.000 1.005 132 V HN 0.768 nan 8.190 nan 0.000 0.428 133 R N 3.544 124.029 120.500 -0.025 0.000 2.491 133 R HA 0.371 4.711 4.340 0.000 0.000 0.283 133 R C 0.134 176.446 176.300 0.019 0.000 1.072 133 R CA -0.187 55.909 56.100 -0.007 0.000 1.048 133 R CB 0.838 31.129 30.300 -0.015 0.000 0.983 133 R HN 0.771 nan 8.270 nan 0.000 0.450 134 S N 1.302 117.012 115.700 0.017 0.000 2.603 134 S HA 0.293 4.763 4.470 0.000 0.000 0.268 134 S C 0.094 174.714 174.600 0.034 0.000 1.317 134 S CA -0.846 57.367 58.200 0.021 0.000 1.012 134 S CB 1.254 64.458 63.200 0.006 0.000 0.926 134 S HN 0.458 nan 8.310 nan 0.000 0.539 135 V N -0.450 119.479 119.914 0.025 0.000 2.962 135 V HA 0.562 4.682 4.120 0.000 0.000 0.313 135 V C 0.132 176.213 176.094 -0.022 0.000 1.099 135 V CA -0.960 61.347 62.300 0.012 0.000 0.971 135 V CB 1.955 33.782 31.823 0.008 0.000 1.028 135 V HN 0.787 nan 8.190 nan 0.000 0.430 136 D N 0.727 121.110 120.400 -0.028 0.000 2.249 136 D HA -0.097 4.543 4.640 0.000 0.000 0.205 136 D C 1.623 177.894 176.300 -0.048 0.000 0.962 136 D CA 1.583 55.564 54.000 -0.032 0.000 0.860 136 D CB -0.481 40.305 40.800 -0.023 0.000 0.955 136 D HN 0.837 nan 8.370 nan 0.000 0.505 137 T N -3.011 111.500 114.554 -0.072 0.000 3.118 137 T HA 0.119 4.469 4.350 0.000 0.000 0.260 137 T C 0.935 175.574 174.700 -0.101 0.000 1.139 137 T CA -0.024 62.024 62.100 -0.087 0.000 1.085 137 T CB 0.206 69.010 68.868 -0.107 0.000 0.934 137 T HN -0.088 nan 8.240 nan 0.000 0.518 138 R N 1.889 122.326 120.500 -0.105 0.000 2.774 138 R HA 0.393 4.733 4.340 0.000 0.000 0.272 138 R C -1.481 174.781 176.300 -0.064 0.000 1.000 138 R CA -0.718 55.321 56.100 -0.101 0.000 0.906 138 R CB 1.308 31.508 30.300 -0.166 0.000 1.227 138 R HN 0.416 nan 8.270 nan 0.000 0.468 139 N N 1.246 119.919 118.700 -0.046 0.000 2.439 139 N HA 0.265 5.005 4.740 0.000 0.000 0.249 139 N C -0.450 175.049 175.510 -0.018 0.000 1.003 139 N CA -0.238 52.796 53.050 -0.026 0.000 0.942 139 N CB 0.583 39.059 38.487 -0.018 0.000 1.115 139 N HN 0.445 nan 8.380 nan 0.000 0.505 140 I N 1.987 122.554 120.570 -0.005 0.000 2.315 140 I HA 0.290 4.460 4.170 0.000 0.000 0.291 140 I C -0.452 175.678 176.117 0.022 0.000 1.006 140 I CA -1.120 60.191 61.300 0.018 0.000 1.265 140 I CB 1.236 39.264 38.000 0.047 0.000 1.387 140 I HN 0.229 nan 8.210 nan 0.000 0.475 141 V N 7.505 127.438 119.914 0.031 0.000 2.487 141 V HA 0.383 4.503 4.120 0.000 0.000 0.298 141 V C 0.073 176.192 176.094 0.041 0.000 1.028 141 V CA -0.636 61.681 62.300 0.028 0.000 0.860 141 V CB 2.010 33.847 31.823 0.024 0.000 0.991 141 V HN 0.497 nan 8.190 nan 0.000 0.427 142 L N 4.488 125.730 121.223 0.032 0.000 2.305 142 L HA 0.765 5.105 4.340 0.000 0.000 0.281 142 L C 0.462 177.354 176.870 0.036 0.000 1.085 142 L CA 0.139 55.004 54.840 0.041 0.000 0.813 142 L CB 1.282 43.361 42.059 0.033 0.000 1.157 142 L HN 0.807 nan 8.230 nan 0.000 0.436 143 A N 3.470 126.321 122.820 0.052 0.000 2.486 143 A HA 0.856 5.176 4.320 0.000 0.000 0.289 143 A C -1.112 176.494 177.584 0.037 0.000 1.176 143 A CA -0.530 51.527 52.037 0.032 0.000 0.757 143 A CB 1.928 20.954 19.000 0.043 0.000 1.337 143 A HN 0.341 nan 8.150 nan 0.000 0.423 144 V N 1.501 121.415 119.914 0.000 0.000 2.448 144 V HA 0.393 4.513 4.120 0.000 0.000 0.295 144 V C -1.079 175.028 176.094 0.022 0.000 1.025 144 V CA -0.437 61.855 62.300 -0.014 0.000 0.859 144 V CB 1.621 33.364 31.823 -0.134 0.000 0.988 144 V HN 0.864 nan 8.190 nan 0.000 0.431 145 D N 4.093 124.536 120.400 0.071 0.000 2.443 145 D HA 0.328 4.969 4.640 0.000 0.000 0.221 145 D C 0.873 177.219 176.300 0.076 0.000 1.097 145 D CA -0.240 53.804 54.000 0.073 0.000 0.865 145 D CB 1.389 42.248 40.800 0.098 0.000 1.034 145 D HN 0.422 nan 8.370 nan 0.000 0.511 146 L N 2.706 123.955 121.223 0.042 0.000 2.275 146 L HA -0.067 4.273 4.340 0.000 0.000 0.215 146 L C 1.910 178.827 176.870 0.078 0.000 1.119 146 L CA 0.778 55.643 54.840 0.041 0.000 0.790 146 L CB -0.064 42.000 42.059 0.008 0.000 0.919 146 L HN 0.451 nan 8.230 nan 0.000 0.443 147 E N 0.101 120.348 120.200 0.078 0.000 2.338 147 E HA -0.139 4.211 4.350 0.000 0.000 0.197 147 E C 1.252 177.926 176.600 0.125 0.000 1.007 147 E CA 0.592 57.045 56.400 0.088 0.000 0.849 147 E CB 0.158 29.896 29.700 0.063 0.000 0.774 147 E HN 0.335 nan 8.360 nan 0.000 0.506 148 K N 0.670 121.159 120.400 0.148 0.000 2.399 148 K HA 0.171 4.491 4.320 0.000 0.000 0.204 148 K C -0.288 176.488 176.600 0.292 0.000 1.023 148 K CA 0.056 56.461 56.287 0.196 0.000 1.127 148 K CB 1.364 33.969 32.500 0.175 0.000 0.856 148 K HN -0.084 nan 8.250 nan 0.000 0.514 149 V N 0.709 120.784 119.914 0.268 0.000 2.384 149 V HA 0.658 4.778 4.120 0.000 0.000 0.287 149 V C 0.462 176.751 176.094 0.324 0.000 1.020 149 V CA -0.638 61.842 62.300 0.300 0.000 0.850 149 V CB 1.422 33.331 31.823 0.144 0.000 0.987 149 V HN 0.403 nan 8.190 nan 0.000 0.436 150 G N 4.484 113.517 108.800 0.388 0.000 2.561 150 G HA2 0.727 4.687 3.960 0.000 0.000 0.310 150 G HA3 0.727 4.687 3.960 0.000 0.000 0.310 150 G C -1.628 173.096 174.900 -0.293 0.000 1.292 150 G CA -0.801 44.396 45.100 0.162 0.000 0.811 150 G HN 0.713 nan 8.290 nan 0.000 0.482 151 K N -0.620 119.465 120.400 -0.525 0.000 2.527 151 K HA 0.425 4.745 4.320 0.000 0.000 0.260 151 K C -0.065 176.284 176.600 -0.418 0.000 0.937 151 K CA -1.018 54.928 56.287 -0.569 0.000 0.826 151 K CB 2.205 34.550 32.500 -0.258 0.000 1.359 151 K HN 0.301 nan 8.250 nan 0.000 0.434 152 N N 0.850 119.387 118.700 -0.271 0.000 2.223 152 N HA -0.133 4.607 4.740 0.000 0.000 0.185 152 N C -0.473 175.056 175.510 0.032 0.000 1.016 152 N CA 2.064 55.135 53.050 0.034 0.000 0.863 152 N CB -0.020 38.521 38.487 0.090 0.000 0.983 152 N HN 0.892 nan 8.380 nan 0.000 0.429 153 D N -2.488 117.905 120.400 -0.011 0.000 2.946 153 D HA 0.133 4.773 4.640 0.000 0.000 0.337 153 D C -0.541 175.765 176.300 0.011 0.000 1.332 153 D CA -0.432 53.576 54.000 0.013 0.000 0.935 153 D CB -0.194 40.619 40.800 0.022 0.000 1.440 153 D HN -0.320 nan 8.370 nan 0.000 0.540 154 D N -0.930 119.486 120.400 0.026 0.000 2.349 154 D HA 0.210 4.850 4.640 0.000 0.000 0.214 154 D C -0.087 176.247 176.300 0.058 0.000 1.063 154 D CA 0.335 54.358 54.000 0.037 0.000 0.847 154 D CB 0.678 41.499 40.800 0.036 0.000 0.933 154 D HN 0.131 nan 8.370 nan 0.000 0.513 155 V N 2.362 122.310 119.914 0.057 0.000 2.370 155 V HA 0.119 4.239 4.120 0.000 0.000 0.283 155 V C 0.777 176.943 176.094 0.119 0.000 1.023 155 V CA -0.731 61.619 62.300 0.084 0.000 0.857 155 V CB 1.492 33.343 31.823 0.046 0.000 0.985 155 V HN -0.069 nan 8.190 nan 0.000 0.443 156 F N 6.875 126.828 119.950 0.004 0.000 2.037 156 F HA 0.214 4.741 4.527 0.000 0.000 0.291 156 F C 0.455 176.226 175.800 -0.048 0.000 1.137 156 F CA 1.649 59.613 58.000 -0.060 0.000 1.178 156 F CB 0.153 39.099 39.000 -0.090 0.000 0.995 156 F HN 0.414 nan 8.300 nan 0.000 0.472 157 L N -4.093 116.962 121.223 -0.280 0.000 2.816 157 L HA 0.453 4.793 4.340 0.000 0.000 0.262 157 L C -0.393 176.463 176.870 -0.024 0.000 1.106 157 L CA -0.896 53.773 54.840 -0.284 0.000 0.973 157 L CB 0.529 42.253 42.059 -0.559 0.000 1.570 157 L HN -0.290 nan 8.230 nan 0.000 0.379 158 T N 1.378 115.925 114.554 -0.011 0.000 2.736 158 T HA 0.422 4.772 4.350 0.000 0.000 0.275 158 T C 1.004 175.767 174.700 0.105 0.000 0.962 158 T CA 1.363 63.486 62.100 0.037 0.000 1.214 158 T CB -0.511 68.368 68.868 0.018 0.000 0.904 158 T HN 1.460 nan 8.240 nan 0.000 0.529 159 G N 3.032 111.856 108.800 0.040 0.000 2.231 159 G HA2 -0.153 3.807 3.960 0.000 0.000 0.206 159 G HA3 -0.153 3.807 3.960 0.000 0.000 0.206 159 G C -0.365 174.326 174.900 -0.348 0.000 0.996 159 G CA -0.828 44.185 45.100 -0.145 0.000 0.645 159 G HN 0.634 nan 8.290 nan 0.000 0.498 160 W N 1.413 122.736 121.300 0.037 0.000 2.957 160 W HA 0.654 5.314 4.660 0.000 0.000 0.336 160 W C -0.866 175.708 176.519 0.091 0.000 1.087 160 W CA -0.827 56.569 57.345 0.085 0.000 1.235 160 W CB 1.412 30.995 29.460 0.205 0.000 1.399 160 W HN -0.066 nan 8.180 nan 0.000 0.480 161 D N 2.164 122.724 120.400 0.266 0.000 2.294 161 D HA 0.452 5.092 4.640 0.000 0.000 0.250 161 D C -0.288 176.112 176.300 0.167 0.000 1.058 161 D CA -0.356 53.748 54.000 0.173 0.000 0.950 161 D CB 1.718 42.572 40.800 0.090 0.000 1.158 161 D HN 0.187 nan 8.370 nan 0.000 0.453 162 I N 2.167 122.800 120.570 0.106 0.000 2.315 162 I HA 0.042 4.212 4.170 0.000 0.000 0.291 162 I C 1.468 177.608 176.117 0.037 0.000 1.006 162 I CA -0.449 60.876 61.300 0.042 0.000 1.265 162 I CB 1.239 39.253 38.000 0.023 0.000 1.387 162 I HN 0.151 nan 8.210 nan 0.000 0.475 163 E N 3.670 123.885 120.200 0.025 0.000 2.051 163 E HA -0.004 4.346 4.350 0.000 0.000 0.189 163 E C 0.456 177.076 176.600 0.033 0.000 0.979 163 E CA 0.806 57.223 56.400 0.028 0.000 0.803 163 E CB 0.168 29.880 29.700 0.021 0.000 0.761 163 E HN 0.736 nan 8.360 nan 0.000 0.451 164 S N -0.955 114.768 115.700 0.037 0.000 2.588 164 S HA 0.580 5.050 4.470 0.000 0.000 0.269 164 S C -1.322 173.366 174.600 0.147 0.000 1.157 164 S CA -0.979 57.263 58.200 0.071 0.000 0.824 164 S CB 1.682 64.905 63.200 0.039 0.000 1.126 164 S HN 0.052 nan 8.310 nan 0.000 0.464 165 F N 1.918 121.853 119.950 -0.024 0.000 2.612 165 F HA 0.684 5.211 4.527 0.000 0.000 0.332 165 F C -0.356 175.454 175.800 0.016 0.000 1.167 165 F CA 0.033 58.027 58.000 -0.009 0.000 0.970 165 F CB 1.420 40.424 39.000 0.006 0.000 1.234 165 F HN 1.052 nan 8.300 nan 0.000 0.453 166 T N 1.970 116.352 114.554 -0.288 0.000 2.716 166 T HA 0.986 5.336 4.350 0.000 0.000 0.286 166 T C -0.878 173.503 174.700 -0.532 0.000 1.052 166 T CA -0.848 61.034 62.100 -0.363 0.000 1.024 166 T CB 1.633 70.384 68.868 -0.195 0.000 1.349 166 T HN 0.852 nan 8.240 nan 0.000 0.525 167 A N -0.067 122.437 122.820 -0.526 0.000 2.498 167 A HA 0.836 5.156 4.320 0.000 0.000 0.298 167 A C -1.383 175.958 177.584 -0.405 0.000 1.075 167 A CA -0.773 50.839 52.037 -0.708 0.000 0.714 167 A CB 1.907 20.075 19.000 -1.386 0.000 1.299 167 A HN 0.836 nan 8.150 nan 0.000 0.407 168 V N 1.212 120.933 119.914 -0.322 0.000 2.760 168 V HA 0.410 4.530 4.120 0.000 0.000 0.309 168 V C -0.622 175.395 176.094 -0.129 0.000 1.077 168 V CA -0.550 61.650 62.300 -0.167 0.000 0.910 168 V CB 2.139 33.907 31.823 -0.092 0.000 1.008 168 V HN 0.753 nan 8.190 nan 0.000 0.424 169 V N 5.648 125.510 119.914 -0.087 0.000 2.408 169 V HA 0.417 4.537 4.120 0.000 0.000 0.267 169 V C 0.295 176.374 176.094 -0.024 0.000 1.047 169 V CA -0.356 61.913 62.300 -0.051 0.000 0.937 169 V CB 0.891 32.690 31.823 -0.041 0.000 0.999 169 V HN 0.754 nan 8.190 nan 0.000 0.472 170 K N 4.759 125.155 120.400 -0.006 0.000 2.306 170 K HA 0.597 4.917 4.320 0.000 0.000 0.236 170 K C -2.447 174.148 176.600 -0.009 0.000 1.013 170 K CA -1.783 54.504 56.287 0.000 0.000 0.857 170 K CB 1.922 34.436 32.500 0.024 0.000 1.214 170 K HN 0.329 nan 8.250 nan 0.000 0.449 181 E N -0.101 120.096 120.200 -0.004 0.000 2.357 181 E HA 0.756 5.106 4.350 0.000 0.000 0.264 181 E C -1.817 174.781 176.600 -0.003 0.000 1.164 181 E CA -0.047 56.351 56.400 -0.003 0.000 0.893 181 E CB 2.443 32.139 29.700 -0.007 0.000 1.619 181 E HN 0.732 nan 8.360 nan 0.000 0.464 182 S N 0.078 115.776 115.700 -0.004 0.000 2.663 182 S HA 0.488 4.958 4.470 0.000 0.000 0.264 182 S C -1.874 172.725 174.600 -0.002 0.000 1.112 182 S CA -0.947 57.251 58.200 -0.004 0.000 0.823 182 S CB 1.445 64.645 63.200 -0.000 0.000 1.111 182 S HN 0.587 nan 8.310 nan 0.000 0.476 183 K N 0.418 120.821 120.400 0.004 0.000 2.502 183 K HA 0.708 5.028 4.320 0.000 0.000 0.257 183 K C -1.711 174.914 176.600 0.041 0.000 0.938 183 K CA -1.107 55.193 56.287 0.022 0.000 0.819 183 K CB 1.629 34.138 32.500 0.016 0.000 1.333 183 K HN 0.659 nan 8.250 nan 0.000 0.434 184 L N 2.129 123.387 121.223 0.059 0.000 2.307 184 L HA 0.334 4.674 4.340 0.000 0.000 0.282 184 L C -0.743 176.182 176.870 0.091 0.000 1.051 184 L CA -0.769 54.085 54.840 0.024 0.000 0.804 184 L CB 1.465 43.543 42.059 0.031 0.000 1.197 184 L HN 0.799 nan 8.230 nan 0.000 0.431 185 D N 2.206 122.607 120.400 0.003 0.000 2.461 185 D HA 0.200 4.840 4.640 0.000 0.000 0.240 185 D C -1.026 175.185 176.300 -0.148 0.000 1.094 185 D CA -0.318 53.692 54.000 0.017 0.000 0.868 185 D CB 0.457 41.361 40.800 0.173 0.000 1.062 185 D HN 0.114 nan 8.370 nan 0.000 0.530 186 Y N 2.018 122.211 120.300 -0.179 0.000 2.359 186 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 186 Y C 0.749 176.548 175.900 -0.169 0.000 1.058 186 Y CA 0.071 58.045 58.100 -0.210 0.000 1.244 186 Y CB 0.984 39.360 38.460 -0.139 0.000 1.187 186 Y HN 0.201 nan 8.280 nan 0.000 0.510 187 Q N 3.785 123.516 119.800 -0.116 0.000 2.333 187 Q HA 0.374 4.714 4.340 0.000 0.000 0.265 187 Q C -1.414 174.605 176.000 0.032 0.000 0.989 187 Q CA -1.050 54.661 55.803 -0.154 0.000 0.842 187 Q CB 2.064 30.693 28.738 -0.182 0.000 1.262 187 Q HN 0.469 nan 8.270 nan 0.000 0.451 188 L N 3.653 124.868 121.223 -0.013 0.000 2.283 188 L HA 0.345 4.685 4.340 0.000 0.000 0.281 188 L C -0.655 176.099 176.870 -0.194 0.000 1.033 188 L CA -0.148 54.695 54.840 0.004 0.000 0.848 188 L CB 0.862 42.857 42.059 -0.106 0.000 1.226 188 L HN 0.465 nan 8.230 nan 0.000 0.429 189 R N 5.976 126.409 120.500 -0.110 0.000 2.234 189 R HA 0.651 4.991 4.340 0.000 0.000 0.324 189 R C -0.708 175.524 176.300 -0.114 0.000 1.054 189 R CA -0.317 55.714 56.100 -0.116 0.000 0.912 189 R CB 0.424 30.692 30.300 -0.054 0.000 1.030 189 R HN 0.784 nan 8.270 nan 0.000 0.455 190 I N 0.424 120.916 120.570 -0.130 0.000 3.002 190 I HA 0.702 4.872 4.170 0.000 0.000 0.310 190 I C -0.968 175.237 176.117 0.148 0.000 1.087 190 I CA -0.898 60.374 61.300 -0.046 0.000 1.017 190 I CB 2.569 40.417 38.000 -0.254 0.000 1.226 190 I HN 0.693 nan 8.210 nan 0.000 0.443 191 S N 2.220 118.096 115.700 0.292 0.000 2.550 191 S HA 0.566 5.036 4.470 0.000 0.000 0.270 191 S C -0.752 173.947 174.600 0.165 0.000 1.145 191 S CA -1.078 57.293 58.200 0.284 0.000 0.852 191 S CB 1.832 65.100 63.200 0.113 0.000 1.119 191 S HN 0.842 nan 8.310 nan 0.000 0.465 192 R N 1.076 121.472 120.500 -0.173 0.000 2.590 192 R HA 0.216 4.556 4.340 0.000 0.000 0.274 192 R C 0.593 176.714 176.300 -0.297 0.000 1.061 192 R CA 0.040 55.777 56.100 -0.604 0.000 1.081 192 R CB 0.378 30.300 30.300 -0.629 0.000 0.984 192 R HN 0.688 nan 8.270 nan 0.000 0.448 193 Q N 0.000 119.611 119.800 -0.315 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 193 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481