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 3emj_1_B DATA FIRST_RESID 6 DATA SEQUENCE IKAKANNNEI NVIIEIPMNS GPIKYEFDKE SGALFVDRFM QTTMSYPCNY DATA SEQUENCE GFIPDTLSND GDPVDVLVVA HHPVVPGSVI KCRAIGVLMM EDESGLDEKI DATA SEQUENCE IAVPTSKLDI TFDHIKELDD LCEMLKKRIV HFFEHYKDLE KGKWVKVTGW DATA SEQUENCE GDKVKAETLI KEGIDR 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.091 176.117 -0.043 0.000 1.063 6 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 6 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 7 K N 2.866 123.243 120.400 -0.039 0.000 2.154 7 K HA 0.574 4.897 4.320 0.004 0.000 0.264 7 K C 0.904 177.483 176.600 -0.035 0.000 1.008 7 K CA -0.162 56.107 56.287 -0.030 0.000 0.937 7 K CB 1.644 34.129 32.500 -0.026 0.000 1.002 7 K HN 0.763 nan 8.250 nan 0.000 0.469 8 A N 2.811 125.616 122.820 -0.025 0.000 1.968 8 A HA -0.083 4.239 4.320 0.004 0.000 0.217 8 A C 0.389 177.955 177.584 -0.031 0.000 1.169 8 A CA 1.245 53.267 52.037 -0.025 0.000 0.638 8 A CB 0.037 19.031 19.000 -0.009 0.000 0.812 8 A HN 0.577 nan 8.150 nan 0.000 0.446 9 K N -1.100 119.284 120.400 -0.027 0.000 2.221 9 K HA 0.607 4.929 4.320 0.004 0.000 0.258 9 K C 0.462 177.045 176.600 -0.028 0.000 0.944 9 K CA 0.177 56.448 56.287 -0.026 0.000 0.823 9 K CB 1.850 34.340 32.500 -0.018 0.000 1.113 9 K HN 0.113 nan 8.250 nan 0.000 0.431 10 A N 2.617 125.419 122.820 -0.030 0.000 1.993 10 A HA 0.062 4.384 4.320 0.004 0.000 0.207 10 A C 0.831 178.402 177.584 -0.022 0.000 1.224 10 A CA 1.150 53.170 52.037 -0.030 0.000 0.749 10 A CB -0.006 18.973 19.000 -0.036 0.000 0.884 10 A HN 0.792 nan 8.150 nan 0.000 0.467 11 N N -3.109 115.580 118.700 -0.019 0.000 3.662 11 N HA 0.145 4.887 4.740 0.004 0.000 0.343 11 N C 0.538 176.040 175.510 -0.012 0.000 1.583 11 N CA -0.095 52.947 53.050 -0.014 0.000 0.710 11 N CB -0.051 38.429 38.487 -0.011 0.000 2.746 11 N HN -0.096 nan 8.380 nan 0.000 0.577 12 N N -0.086 118.609 118.700 -0.009 0.000 2.058 12 N HA -0.074 4.668 4.740 0.004 0.000 0.191 12 N C -0.324 175.181 175.510 -0.008 0.000 1.037 12 N CA 1.644 54.690 53.050 -0.007 0.000 0.848 12 N CB -0.509 37.975 38.487 -0.004 0.000 1.021 12 N HN 0.658 nan 8.380 nan 0.000 0.422 13 N N -0.529 118.166 118.700 -0.008 0.000 2.598 13 N HA 0.268 5.011 4.740 0.004 0.000 0.309 13 N C -1.330 174.172 175.510 -0.015 0.000 1.645 13 N CA -0.372 52.672 53.050 -0.009 0.000 0.936 13 N CB 0.611 39.094 38.487 -0.006 0.000 1.323 13 N HN 0.028 nan 8.380 nan 0.000 0.497 14 E N 0.674 120.863 120.200 -0.019 0.000 2.331 14 E HA 0.481 4.833 4.350 0.004 0.000 0.275 14 E C -0.866 175.715 176.600 -0.032 0.000 0.895 14 E CA -1.002 55.382 56.400 -0.028 0.000 0.753 14 E CB 2.426 32.109 29.700 -0.028 0.000 1.216 14 E HN 0.370 nan 8.360 nan 0.000 0.434 15 I N -1.000 119.545 120.570 -0.042 0.000 2.693 15 I HA 0.573 4.745 4.170 0.004 0.000 0.303 15 I C -0.511 175.566 176.117 -0.066 0.000 1.025 15 I CA -1.143 60.128 61.300 -0.048 0.000 1.086 15 I CB 1.599 39.573 38.000 -0.045 0.000 1.268 15 I HN 0.187 nan 8.210 nan 0.000 0.440 16 N N 3.277 121.933 118.700 -0.073 0.000 2.455 16 N HA 0.525 5.267 4.740 0.004 0.000 0.280 16 N C -1.065 174.363 175.510 -0.136 0.000 1.055 16 N CA -0.328 52.662 53.050 -0.100 0.000 0.961 16 N CB 2.357 40.786 38.487 -0.096 0.000 1.121 16 N HN 0.429 nan 8.380 nan 0.000 0.476 17 V N 2.989 122.801 119.914 -0.170 0.000 2.525 17 V HA 0.334 4.456 4.120 0.004 0.000 0.299 17 V C -0.118 175.790 176.094 -0.309 0.000 1.034 17 V CA -0.880 61.273 62.300 -0.245 0.000 0.863 17 V CB 1.968 33.677 31.823 -0.189 0.000 0.999 17 V HN 0.513 nan 8.190 nan 0.000 0.423 18 I N 6.189 126.446 120.570 -0.520 0.000 2.352 18 I HA 0.391 4.563 4.170 0.004 0.000 0.290 18 I C -0.242 175.631 176.117 -0.407 0.000 1.036 18 I CA 0.083 61.079 61.300 -0.508 0.000 1.336 18 I CB 0.484 38.025 38.000 -0.766 0.000 1.407 18 I HN 0.368 nan 8.210 nan 0.000 0.497 19 I N 8.256 128.720 120.570 -0.177 0.000 2.396 19 I HA 0.141 4.313 4.170 0.004 0.000 0.289 19 I C 1.172 177.295 176.117 0.010 0.000 1.056 19 I CA 0.384 61.624 61.300 -0.100 0.000 1.365 19 I CB 0.607 38.568 38.000 -0.065 0.000 1.407 19 I HN 0.713 nan 8.210 nan 0.000 0.509 20 E N 5.652 125.864 120.200 0.019 0.000 2.166 20 E HA 0.224 4.576 4.350 0.004 0.000 0.192 20 E C -0.099 176.537 176.600 0.059 0.000 0.967 20 E CA 0.735 57.169 56.400 0.057 0.000 0.840 20 E CB 0.520 30.325 29.700 0.174 0.000 0.795 20 E HN 0.482 nan 8.360 nan 0.000 0.470 21 I N 1.996 122.592 120.570 0.042 0.000 2.468 21 I HA 0.299 4.471 4.170 0.004 0.000 0.285 21 I C -2.674 173.431 176.117 -0.020 0.000 1.039 21 I CA -2.668 58.626 61.300 -0.010 0.000 1.074 21 I CB 2.115 39.914 38.000 -0.334 0.000 1.228 21 I HN -0.262 nan 8.210 nan 0.000 0.436 22 P HA 0.228 nan 4.420 nan 0.000 0.277 22 P C -0.428 176.906 177.300 0.057 0.000 1.240 22 P CA -0.708 62.417 63.100 0.042 0.000 0.798 22 P CB 0.614 32.346 31.700 0.054 0.000 0.979 23 M N 0.459 120.098 119.600 0.066 0.000 2.248 23 M HA 0.137 4.619 4.480 0.004 0.000 0.345 23 M C -0.221 176.117 176.300 0.063 0.000 1.243 23 M CA 0.597 55.936 55.300 0.065 0.000 1.090 23 M CB -0.637 31.996 32.600 0.055 0.000 1.683 23 M HN 0.419 nan 8.290 nan 0.000 0.450 24 N N 0.745 119.475 118.700 0.049 0.000 2.758 24 N HA -0.158 4.584 4.740 0.004 0.000 0.248 24 N C -0.353 175.199 175.510 0.070 0.000 1.076 24 N CA 0.585 53.664 53.050 0.050 0.000 0.696 24 N CB -1.151 37.365 38.487 0.049 0.000 0.979 24 N HN 0.931 nan 8.380 nan 0.000 0.550 25 S N -1.235 114.517 115.700 0.087 0.000 2.593 25 S HA 0.566 5.038 4.470 0.004 0.000 0.236 25 S C 1.014 175.668 174.600 0.090 0.000 0.991 25 S CA 0.274 58.527 58.200 0.089 0.000 0.963 25 S CB 1.339 64.595 63.200 0.095 0.000 0.865 25 S HN 0.968 nan 8.310 nan 0.000 0.488 26 G N 2.827 111.685 108.800 0.097 0.000 2.512 26 G HA2 -0.111 3.851 3.960 0.004 0.000 0.210 26 G HA3 -0.111 3.851 3.960 0.004 0.000 0.210 26 G C -2.402 172.561 174.900 0.104 0.000 1.295 26 G CA -0.205 44.951 45.100 0.093 0.000 0.934 26 G HN 0.234 nan 8.290 nan 0.000 0.554 27 P HA 0.250 nan 4.420 nan 0.000 0.235 27 P C 0.812 178.110 177.300 -0.003 0.000 1.177 27 P CA 0.381 63.535 63.100 0.090 0.000 0.785 27 P CB 0.138 31.913 31.700 0.125 0.000 0.885 28 I N 1.348 121.841 120.570 -0.128 0.000 2.517 28 I HA 0.138 4.310 4.170 0.004 0.000 0.285 28 I C 0.780 176.586 176.117 -0.518 0.000 1.106 28 I CA -0.581 60.440 61.300 -0.466 0.000 1.402 28 I CB -0.529 37.049 38.000 -0.703 0.000 1.399 28 I HN -0.078 nan 8.210 nan 0.000 0.535 29 K N 7.067 127.184 120.400 -0.471 0.000 2.389 29 K HA 0.346 4.668 4.320 0.004 0.000 0.261 29 K C -1.305 175.105 176.600 -0.317 0.000 1.014 29 K CA -0.522 55.607 56.287 -0.263 0.000 0.920 29 K CB 0.695 33.195 32.500 -0.001 0.000 1.149 29 K HN 0.266 nan 8.250 nan 0.000 0.444 30 Y N 1.669 121.925 120.300 -0.074 0.000 2.320 30 Y HA 0.282 4.833 4.550 0.003 0.000 0.324 30 Y C 0.168 176.059 175.900 -0.014 0.000 1.190 30 Y CA -0.533 57.515 58.100 -0.086 0.000 1.215 30 Y CB 1.345 39.711 38.460 -0.156 0.000 1.221 30 Y HN 0.544 nan 8.280 nan 0.000 0.486 31 E N 1.828 122.132 120.200 0.174 0.000 2.278 31 E HA 0.345 4.697 4.350 0.004 0.000 0.272 31 E C -1.746 174.939 176.600 0.142 0.000 0.890 31 E CA -0.707 55.787 56.400 0.156 0.000 0.770 31 E CB 0.957 30.737 29.700 0.134 0.000 1.212 31 E HN 0.416 nan 8.360 nan 0.000 0.415 32 F N 2.608 122.671 119.950 0.189 0.000 2.529 32 F HA 0.052 4.581 4.527 0.004 0.000 0.365 32 F C 0.964 176.807 175.800 0.073 0.000 1.102 32 F CA 0.324 58.429 58.000 0.176 0.000 1.271 32 F CB 0.604 39.758 39.000 0.257 0.000 1.120 32 F HN 0.376 nan 8.300 nan 0.000 0.579 33 D N 5.095 125.727 120.400 0.386 0.000 2.411 33 D HA 0.038 4.680 4.640 0.004 0.000 0.225 33 D C 0.795 177.167 176.300 0.120 0.000 1.156 33 D CA -0.236 53.850 54.000 0.144 0.000 0.874 33 D CB 0.755 41.611 40.800 0.093 0.000 1.034 33 D HN 0.393 nan 8.370 nan 0.000 0.502 34 K N 3.274 123.681 120.400 0.011 0.000 2.034 34 K HA -0.241 4.081 4.320 0.004 0.000 0.214 34 K C 1.584 178.187 176.600 0.006 0.000 1.051 34 K CA 1.102 57.374 56.287 -0.024 0.000 0.931 34 K CB -0.302 32.146 32.500 -0.088 0.000 0.715 34 K HN 0.610 nan 8.250 nan 0.000 0.446 35 E N 1.111 121.309 120.200 -0.003 0.000 2.045 35 E HA -0.242 4.110 4.350 0.004 0.000 0.212 35 E C 2.060 178.687 176.600 0.045 0.000 1.039 35 E CA 2.670 59.075 56.400 0.009 0.000 0.860 35 E CB -0.024 29.673 29.700 -0.004 0.000 0.776 35 E HN 0.391 nan 8.360 nan 0.000 0.467 36 S N -1.209 114.545 115.700 0.089 0.000 2.406 36 S HA 0.051 4.523 4.470 0.004 0.000 0.228 36 S C 1.738 176.418 174.600 0.134 0.000 1.020 36 S CA 0.940 59.218 58.200 0.130 0.000 0.965 36 S CB 0.012 63.346 63.200 0.222 0.000 0.798 36 S HN 0.699 nan 8.310 nan 0.000 0.488 37 G N 1.249 110.146 108.800 0.161 0.000 2.148 37 G HA2 -0.095 3.867 3.960 0.004 0.000 0.254 37 G HA3 -0.095 3.867 3.960 0.004 0.000 0.254 37 G C 0.178 175.283 174.900 0.342 0.000 0.981 37 G CA 0.082 45.281 45.100 0.166 0.000 0.670 37 G HN 1.297 nan 8.290 nan 0.000 0.528 38 A N -0.332 122.711 122.820 0.371 0.000 2.401 38 A HA 0.676 4.998 4.320 0.004 0.000 0.259 38 A C 0.393 178.236 177.584 0.431 0.000 1.103 38 A CA -0.136 52.112 52.037 0.352 0.000 0.789 38 A CB 0.759 19.941 19.000 0.303 0.000 1.035 38 A HN 1.343 nan 8.150 nan 0.000 0.491 39 L N 3.549 124.818 121.223 0.078 0.000 2.342 39 L HA 0.462 4.804 4.340 0.004 0.000 0.285 39 L C -1.085 175.718 176.870 -0.112 0.000 1.095 39 L CA 0.272 54.916 54.840 -0.327 0.000 0.843 39 L CB -0.786 40.792 42.059 -0.802 0.000 1.201 39 L HN 0.520 nan 8.230 nan 0.000 0.445 40 F N 3.698 123.607 119.950 -0.068 0.000 2.397 40 F HA 0.391 4.920 4.527 0.003 0.000 0.331 40 F C 0.323 176.156 175.800 0.054 0.000 1.090 40 F CA -0.588 57.417 58.000 0.008 0.000 1.065 40 F CB 1.385 40.397 39.000 0.019 0.000 1.184 40 F HN 0.013 nan 8.300 nan 0.000 0.499 41 V N 3.602 123.623 119.914 0.178 0.000 2.439 41 V HA -0.021 4.101 4.120 0.004 0.000 0.271 41 V C 0.740 176.842 176.094 0.014 0.000 1.040 41 V CA 0.080 62.377 62.300 -0.003 0.000 1.002 41 V CB 0.783 32.486 31.823 -0.201 0.000 1.000 41 V HN 0.770 nan 8.190 nan 0.000 0.477 42 D N 4.559 124.935 120.400 -0.039 0.000 2.106 42 D HA 0.017 4.659 4.640 0.004 0.000 0.203 42 D C 0.917 177.197 176.300 -0.034 0.000 0.977 42 D CA 1.083 55.083 54.000 -0.001 0.000 0.844 42 D CB 0.534 41.346 40.800 0.020 0.000 1.002 42 D HN 0.742 nan 8.370 nan 0.000 0.461 43 R N -1.755 118.675 120.500 -0.117 0.000 2.716 43 R HA 0.350 4.692 4.340 0.004 0.000 0.271 43 R C -1.184 174.967 176.300 -0.249 0.000 1.028 43 R CA -0.783 55.263 56.100 -0.089 0.000 0.883 43 R CB 0.055 30.364 30.300 0.014 0.000 1.250 43 R HN -0.184 nan 8.270 nan 0.000 0.465 44 F N 1.793 121.725 119.950 -0.030 0.000 2.390 44 F HA 0.392 4.921 4.527 0.002 0.000 0.361 44 F C 0.731 176.524 175.800 -0.012 0.000 1.124 44 F CA -0.671 57.310 58.000 -0.031 0.000 1.149 44 F CB 1.195 40.182 39.000 -0.022 0.000 1.160 44 F HN 0.169 nan 8.300 nan 0.000 0.501 45 M N 3.350 123.023 119.600 0.121 0.000 2.243 45 M HA 0.114 4.596 4.480 0.004 0.000 0.341 45 M C 0.963 177.316 176.300 0.088 0.000 1.130 45 M CA 0.028 55.382 55.300 0.090 0.000 1.162 45 M CB 0.804 33.470 32.600 0.110 0.000 1.497 45 M HN 0.566 nan 8.290 nan 0.000 0.456 46 Q N 0.357 120.184 119.800 0.046 0.000 2.319 46 Q HA 0.100 4.442 4.340 0.004 0.000 0.209 46 Q C 0.717 176.732 176.000 0.025 0.000 0.884 46 Q CA 0.305 56.129 55.803 0.035 0.000 0.938 46 Q CB 0.246 28.993 28.738 0.015 0.000 1.098 46 Q HN 0.909 nan 8.270 nan 0.000 0.517 47 T N -1.327 113.241 114.554 0.023 0.000 2.810 47 T HA 0.166 4.518 4.350 0.004 0.000 0.277 47 T C 1.212 175.944 174.700 0.054 0.000 0.973 47 T CA 0.052 62.169 62.100 0.027 0.000 0.949 47 T CB 1.071 69.945 68.868 0.010 0.000 1.075 47 T HN 0.109 nan 8.240 nan 0.000 0.537 48 T N -1.440 113.147 114.554 0.055 0.000 3.235 48 T HA 0.309 4.662 4.350 0.004 0.000 0.251 48 T C 0.521 175.279 174.700 0.097 0.000 1.060 48 T CA -0.465 61.676 62.100 0.068 0.000 0.949 48 T CB -0.810 68.090 68.868 0.053 0.000 1.020 48 T HN 0.537 nan 8.240 nan 0.000 0.564 49 M N 2.756 122.429 119.600 0.122 0.000 2.216 49 M HA 0.413 4.895 4.480 0.004 0.000 0.356 49 M C 0.219 176.662 176.300 0.239 0.000 1.205 49 M CA -0.537 54.885 55.300 0.204 0.000 1.122 49 M CB 1.417 34.161 32.600 0.240 0.000 1.571 49 M HN 0.351 nan 8.290 nan 0.000 0.464 50 S N 1.409 117.214 115.700 0.176 0.000 2.607 50 S HA 0.559 5.031 4.470 0.004 0.000 0.303 50 S C -0.867 173.608 174.600 -0.208 0.000 1.086 50 S CA -0.976 57.291 58.200 0.111 0.000 0.995 50 S CB 0.786 64.036 63.200 0.083 0.000 1.084 50 S HN 0.480 nan 8.310 nan 0.000 0.507 51 Y N 2.657 122.738 120.300 -0.366 0.000 2.810 51 Y HA 0.165 4.717 4.550 0.003 0.000 0.332 51 Y C -1.181 174.380 175.900 -0.565 0.000 1.243 51 Y CA -1.009 56.632 58.100 -0.765 0.000 1.537 51 Y CB 0.270 38.499 38.460 -0.385 0.000 1.265 51 Y HN 0.568 nan 8.280 nan 0.000 0.572 52 P HA 0.029 nan 4.420 nan 0.000 0.241 52 P C -0.417 176.829 177.300 -0.089 0.000 1.191 52 P CA 0.714 63.639 63.100 -0.291 0.000 0.771 52 P CB 0.083 31.613 31.700 -0.283 0.000 0.929 53 C N -3.498 115.783 119.300 -0.032 0.000 3.284 53 C HA 0.421 4.883 4.460 0.004 0.000 0.348 53 C C -0.535 174.520 174.990 0.108 0.000 1.448 53 C CA -1.427 57.624 59.018 0.055 0.000 1.223 53 C CB 0.286 28.071 27.740 0.075 0.000 1.588 53 C HN -0.030 nan 8.230 nan 0.000 0.451 54 N N 1.078 119.830 118.700 0.087 0.000 2.483 54 N HA 0.263 5.005 4.740 0.004 0.000 0.264 54 N C -1.204 174.399 175.510 0.156 0.000 1.197 54 N CA 0.462 53.562 53.050 0.084 0.000 0.927 54 N CB 0.400 38.904 38.487 0.028 0.000 1.065 54 N HN 0.795 nan 8.380 nan 0.000 0.461 55 Y N 0.679 120.975 120.300 -0.006 0.000 2.391 55 Y HA 0.622 5.174 4.550 0.003 0.000 0.341 55 Y C 0.029 175.946 175.900 0.029 0.000 0.965 55 Y CA -0.534 57.588 58.100 0.036 0.000 1.067 55 Y CB 1.206 39.699 38.460 0.054 0.000 1.199 55 Y HN 0.592 nan 8.280 nan 0.000 0.450 56 G N 3.849 112.180 108.800 -0.780 0.000 2.772 56 G HA2 0.523 4.485 3.960 0.004 0.000 0.284 56 G HA3 0.523 4.485 3.960 0.004 0.000 0.284 56 G C -1.800 172.866 174.900 -0.390 0.000 1.217 56 G CA -0.386 44.371 45.100 -0.571 0.000 0.831 56 G HN 0.842 nan 8.290 nan 0.000 0.523 57 F N -1.545 118.255 119.950 -0.251 0.000 2.692 57 F HA 0.805 5.334 4.527 0.003 0.000 0.320 57 F C -0.944 174.795 175.800 -0.102 0.000 1.123 57 F CA -1.667 56.242 58.000 -0.151 0.000 0.961 57 F CB 1.290 40.229 39.000 -0.102 0.000 1.383 57 F HN 0.375 nan 8.300 nan 0.000 0.483 58 I N 3.487 124.134 120.570 0.130 0.000 2.297 58 I HA 0.315 4.487 4.170 0.004 0.000 0.291 58 I C -2.283 173.925 176.117 0.151 0.000 1.033 58 I CA -2.079 59.237 61.300 0.026 0.000 1.253 58 I CB 1.096 39.110 38.000 0.023 0.000 1.396 58 I HN 0.296 nan 8.210 nan 0.000 0.476 59 P HA -0.041 nan 4.420 nan 0.000 0.267 59 P C -0.033 177.306 177.300 0.066 0.000 1.200 59 P CA 0.358 63.533 63.100 0.125 0.000 0.772 59 P CB 0.763 32.457 31.700 -0.011 0.000 0.855 60 D N -0.914 119.524 120.400 0.063 0.000 3.051 60 D HA -0.095 4.547 4.640 0.004 0.000 0.218 60 D C -0.422 175.891 176.300 0.022 0.000 1.129 60 D CA 1.510 55.524 54.000 0.024 0.000 0.868 60 D CB -1.512 39.291 40.800 0.006 0.000 1.100 60 D HN 0.684 nan 8.370 nan 0.000 0.429 61 T N -2.526 112.050 114.554 0.035 0.000 2.883 61 T HA 0.734 5.086 4.350 0.004 0.000 0.296 61 T C -0.955 173.753 174.700 0.012 0.000 1.117 61 T CA -0.964 61.151 62.100 0.025 0.000 1.006 61 T CB 2.589 71.479 68.868 0.037 0.000 1.191 61 T HN 0.041 nan 8.240 nan 0.000 0.508 62 L N 1.443 122.668 121.223 0.004 0.000 2.516 62 L HA 0.664 5.006 4.340 0.004 0.000 0.267 62 L C 0.016 176.882 176.870 -0.006 0.000 0.957 62 L CA -0.196 54.639 54.840 -0.009 0.000 0.860 62 L CB 2.122 44.173 42.059 -0.013 0.000 1.265 62 L HN 0.980 nan 8.230 nan 0.000 0.403 63 S N 1.814 117.508 115.700 -0.010 0.000 2.655 63 S HA 0.284 4.756 4.470 0.004 0.000 0.265 63 S C 1.101 175.695 174.600 -0.011 0.000 1.240 63 S CA -0.423 57.773 58.200 -0.006 0.000 0.986 63 S CB 0.699 63.896 63.200 -0.006 0.000 0.985 63 S HN 0.705 nan 8.310 nan 0.000 0.562 64 N N 1.166 119.861 118.700 -0.009 0.000 2.512 64 N HA -0.080 4.662 4.740 0.004 0.000 0.183 64 N C 0.556 176.057 175.510 -0.015 0.000 1.073 64 N CA 0.667 53.710 53.050 -0.011 0.000 0.911 64 N CB -0.034 38.447 38.487 -0.009 0.000 0.964 64 N HN 0.633 nan 8.380 nan 0.000 0.447 65 D N -1.830 118.559 120.400 -0.018 0.000 2.369 65 D HA 0.111 4.754 4.640 0.004 0.000 0.211 65 D C 1.250 177.533 176.300 -0.028 0.000 1.077 65 D CA 0.627 54.614 54.000 -0.023 0.000 0.842 65 D CB 0.119 40.905 40.800 -0.023 0.000 0.947 65 D HN 0.172 nan 8.370 nan 0.000 0.509 66 G N 0.416 109.200 108.800 -0.028 0.000 2.268 66 G HA2 -0.236 3.726 3.960 0.004 0.000 0.240 66 G HA3 -0.236 3.726 3.960 0.004 0.000 0.240 66 G C -0.006 174.865 174.900 -0.048 0.000 1.010 66 G CA 0.261 45.340 45.100 -0.035 0.000 0.618 66 G HN 0.426 nan 8.290 nan 0.000 0.516 67 D N 1.742 122.112 120.400 -0.051 0.000 2.387 67 D HA 0.535 5.177 4.640 0.004 0.000 0.251 67 D C -2.176 174.080 176.300 -0.073 0.000 1.141 67 D CA -1.157 52.796 54.000 -0.079 0.000 0.987 67 D CB 1.017 41.777 40.800 -0.067 0.000 1.116 67 D HN 0.156 nan 8.370 nan 0.000 0.491 68 P HA 0.120 nan 4.420 nan 0.000 0.279 68 P C -0.453 176.860 177.300 0.021 0.000 1.282 68 P CA -0.560 62.510 63.100 -0.050 0.000 0.788 68 P CB 0.596 32.247 31.700 -0.081 0.000 1.139 69 V N 1.837 121.790 119.914 0.066 0.000 2.455 69 V HA 0.137 4.259 4.120 0.004 0.000 0.273 69 V C 0.243 176.404 176.094 0.111 0.000 1.045 69 V CA 0.095 62.437 62.300 0.070 0.000 0.976 69 V CB -0.205 31.648 31.823 0.049 0.000 0.993 69 V HN 0.596 nan 8.190 nan 0.000 0.475 70 D N 5.097 125.563 120.400 0.110 0.000 2.229 70 D HA 0.615 5.257 4.640 0.004 0.000 0.249 70 D C -0.525 175.837 176.300 0.103 0.000 1.027 70 D CA -0.532 53.537 54.000 0.114 0.000 0.923 70 D CB 2.086 43.000 40.800 0.190 0.000 1.174 70 D HN 0.221 nan 8.370 nan 0.000 0.443 71 V N 0.115 120.055 119.914 0.044 0.000 2.925 71 V HA 0.367 4.489 4.120 0.004 0.000 0.311 71 V C -0.288 175.903 176.094 0.162 0.000 1.104 71 V CA -0.993 61.349 62.300 0.070 0.000 0.954 71 V CB 1.859 33.676 31.823 -0.010 0.000 1.022 71 V HN 0.492 nan 8.190 nan 0.000 0.427 72 L N 3.266 124.625 121.223 0.226 0.000 2.265 72 L HA 0.590 4.932 4.340 0.004 0.000 0.289 72 L C -0.633 176.305 176.870 0.113 0.000 1.033 72 L CA -0.630 54.366 54.840 0.261 0.000 0.814 72 L CB 1.691 43.917 42.059 0.280 0.000 1.203 72 L HN 0.406 nan 8.230 nan 0.000 0.423 73 V N 4.694 124.644 119.914 0.061 0.000 2.350 73 V HA 0.242 4.364 4.120 0.004 0.000 0.276 73 V C 0.280 176.348 176.094 -0.044 0.000 1.028 73 V CA -0.658 61.620 62.300 -0.036 0.000 0.860 73 V CB 1.721 33.496 31.823 -0.080 0.000 0.990 73 V HN 0.392 nan 8.190 nan 0.000 0.453 74 V N 5.164 125.027 119.914 -0.084 0.000 2.488 74 V HA 0.738 4.860 4.120 0.004 0.000 0.277 74 V C 0.563 176.531 176.094 -0.210 0.000 1.046 74 V CA 0.364 62.630 62.300 -0.056 0.000 0.986 74 V CB 0.864 32.697 31.823 0.017 0.000 0.989 74 V HN 1.062 nan 8.190 nan 0.000 0.475 75 A N 3.365 126.149 122.820 -0.059 0.000 2.583 75 A HA 0.660 4.982 4.320 0.004 0.000 0.289 75 A C 0.242 177.883 177.584 0.095 0.000 1.151 75 A CA -0.462 51.556 52.037 -0.033 0.000 0.695 75 A CB 1.032 19.999 19.000 -0.056 0.000 1.290 75 A HN 0.726 nan 8.150 nan 0.000 0.419 76 H N 0.259 119.439 119.070 0.183 0.000 2.535 76 H HA 0.170 4.729 4.556 0.004 0.000 0.273 76 H C -0.187 174.841 175.328 -0.500 0.000 0.983 76 H CA 1.248 57.204 56.048 -0.154 0.000 1.238 76 H CB 0.151 29.788 29.762 -0.208 0.000 1.412 76 H HN 0.558 nan 8.280 nan 0.000 0.562 77 H N -1.256 117.936 119.070 0.203 0.000 3.016 77 H HA 0.226 4.784 4.556 0.002 0.000 0.362 77 H C -2.383 172.993 175.328 0.079 0.000 1.233 77 H CA -1.735 54.386 56.048 0.122 0.000 1.124 77 H CB 2.229 32.056 29.762 0.107 0.000 1.850 77 H HN 0.008 nan 8.280 nan 0.000 0.549 78 P HA 0.187 nan 4.420 nan 0.000 0.273 78 P C -0.361 176.995 177.300 0.093 0.000 1.250 78 P CA -0.336 62.835 63.100 0.118 0.000 0.793 78 P CB 1.387 33.145 31.700 0.096 0.000 1.011 79 V N 0.395 120.341 119.914 0.054 0.000 3.007 79 V HA 0.249 4.371 4.120 0.004 0.000 0.311 79 V C 0.058 176.157 176.094 0.009 0.000 1.120 79 V CA -1.070 61.246 62.300 0.027 0.000 0.980 79 V CB 2.533 34.364 31.823 0.015 0.000 1.033 79 V HN 0.509 nan 8.190 nan 0.000 0.429 80 V N 3.141 123.051 119.914 -0.006 0.000 2.740 80 V HA 0.449 4.571 4.120 0.004 0.000 0.303 80 V C -2.362 173.707 176.094 -0.043 0.000 1.054 80 V CA -1.488 60.797 62.300 -0.025 0.000 1.106 80 V CB 0.294 32.098 31.823 -0.031 0.000 0.957 80 V HN 0.764 nan 8.190 nan 0.000 0.486 81 P HA 0.299 nan 4.420 nan 0.000 0.267 81 P C 1.051 178.317 177.300 -0.057 0.000 1.200 81 P CA 1.569 64.593 63.100 -0.127 0.000 0.772 81 P CB 0.716 32.204 31.700 -0.353 0.000 0.855 82 G N 1.049 109.906 108.800 0.094 0.000 2.225 82 G HA2 -0.247 3.715 3.960 0.004 0.000 0.254 82 G HA3 -0.247 3.715 3.960 0.004 0.000 0.254 82 G C 0.413 175.363 174.900 0.084 0.000 0.988 82 G CA 0.354 45.628 45.100 0.291 0.000 0.625 82 G HN 0.869 nan 8.290 nan 0.000 0.527 83 S N -0.678 115.030 115.700 0.014 0.000 2.632 83 S HA 0.721 5.193 4.470 0.004 0.000 0.267 83 S C -0.068 174.491 174.600 -0.069 0.000 1.276 83 S CA 0.008 58.191 58.200 -0.029 0.000 0.998 83 S CB 2.384 65.568 63.200 -0.027 0.000 0.953 83 S HN 1.128 nan 8.310 nan 0.000 0.547 84 V N 2.373 122.239 119.914 -0.080 0.000 2.444 84 V HA 0.453 4.575 4.120 0.004 0.000 0.294 84 V C -0.432 175.606 176.094 -0.092 0.000 1.022 84 V CA -0.657 61.575 62.300 -0.113 0.000 0.850 84 V CB 1.159 32.909 31.823 -0.123 0.000 0.992 84 V HN 0.862 nan 8.190 nan 0.000 0.426 85 I N 4.233 124.740 120.570 -0.105 0.000 2.354 85 I HA 0.436 4.609 4.170 0.004 0.000 0.292 85 I C 0.092 176.150 176.117 -0.099 0.000 0.989 85 I CA -0.731 60.513 61.300 -0.093 0.000 1.188 85 I CB 1.573 39.513 38.000 -0.099 0.000 1.342 85 I HN 0.489 nan 8.210 nan 0.000 0.457 86 K N 5.371 125.722 120.400 -0.082 0.000 2.312 86 K HA 0.487 4.809 4.320 0.004 0.000 0.287 86 K C -0.947 175.601 176.600 -0.088 0.000 1.062 86 K CA -0.319 55.922 56.287 -0.076 0.000 0.934 86 K CB 0.826 33.292 32.500 -0.056 0.000 1.027 86 K HN 0.595 nan 8.250 nan 0.000 0.478 87 C N 1.669 120.915 119.300 -0.090 0.000 3.108 87 C HA 0.601 5.063 4.460 0.004 0.000 0.321 87 C C -0.688 174.256 174.990 -0.077 0.000 1.357 87 C CA -1.214 57.741 59.018 -0.105 0.000 1.562 87 C CB 1.562 29.233 27.740 -0.114 0.000 2.003 87 C HN 0.918 nan 8.230 nan 0.000 0.460 88 R N 0.711 121.162 120.500 -0.080 0.000 2.561 88 R HA 0.769 5.111 4.340 0.004 0.000 0.297 88 R C -0.748 175.523 176.300 -0.048 0.000 0.969 88 R CA -0.172 55.896 56.100 -0.052 0.000 0.879 88 R CB 1.314 31.591 30.300 -0.037 0.000 1.178 88 R HN 0.815 nan 8.270 nan 0.000 0.445 89 A N 3.458 126.261 122.820 -0.028 0.000 2.425 89 A HA 0.349 4.671 4.320 0.004 0.000 0.249 89 A C 0.865 178.445 177.584 -0.006 0.000 1.084 89 A CA -0.582 51.448 52.037 -0.012 0.000 0.781 89 A CB -0.165 18.834 19.000 -0.001 0.000 1.019 89 A HN 0.981 nan 8.150 nan 0.000 0.490 90 I N -1.143 119.429 120.570 0.004 0.000 4.442 90 I HA 0.610 4.783 4.170 0.004 0.000 0.331 90 I C 0.550 176.682 176.117 0.024 0.000 1.364 90 I CA 0.220 61.523 61.300 0.004 0.000 1.207 90 I CB 0.330 38.325 38.000 -0.010 0.000 1.298 90 I HN 0.832 nan 8.210 nan 0.000 0.463 91 G N 0.735 109.566 108.800 0.051 0.000 2.325 91 G HA2 0.463 4.425 3.960 0.004 0.000 0.295 91 G HA3 0.463 4.425 3.960 0.004 0.000 0.295 91 G C -1.910 173.063 174.900 0.123 0.000 1.274 91 G CA 0.093 45.249 45.100 0.093 0.000 0.857 91 G HN 0.478 nan 8.290 nan 0.000 0.499 92 V N -0.825 119.203 119.914 0.190 0.000 3.000 92 V HA 0.767 4.889 4.120 0.004 0.000 0.300 92 V C -1.942 174.252 176.094 0.167 0.000 1.251 92 V CA -0.746 61.640 62.300 0.144 0.000 0.972 92 V CB 1.791 33.657 31.823 0.071 0.000 1.065 92 V HN 1.522 nan 8.190 nan 0.000 0.431 93 L N 6.394 127.600 121.223 -0.028 0.000 2.307 93 L HA 0.817 5.159 4.340 0.004 0.000 0.284 93 L C -0.524 176.163 176.870 -0.306 0.000 1.023 93 L CA -0.148 54.478 54.840 -0.355 0.000 0.810 93 L CB 1.599 43.339 42.059 -0.531 0.000 1.231 93 L HN 0.847 nan 8.230 nan 0.000 0.423 94 M N 6.410 125.807 119.600 -0.338 0.000 2.181 94 M HA 0.611 5.094 4.480 0.004 0.000 0.323 94 M C -0.746 175.419 176.300 -0.225 0.000 1.004 94 M CA 0.103 55.277 55.300 -0.211 0.000 0.941 94 M CB 1.825 34.352 32.600 -0.122 0.000 1.579 94 M HN 0.571 nan 8.290 nan 0.000 0.427 95 M N 1.030 120.519 119.600 -0.183 0.000 2.667 95 M HA 0.569 5.051 4.480 0.004 0.000 0.286 95 M C -1.057 175.180 176.300 -0.105 0.000 1.270 95 M CA -0.779 54.426 55.300 -0.157 0.000 0.826 95 M CB 2.869 35.344 32.600 -0.208 0.000 1.743 95 M HN 0.518 nan 8.290 nan 0.000 0.460 96 E N 1.160 121.316 120.200 -0.073 0.000 2.292 96 E HA 0.363 4.715 4.350 0.004 0.000 0.272 96 E C -1.960 174.475 176.600 -0.275 0.000 0.881 96 E CA -0.506 55.840 56.400 -0.090 0.000 0.754 96 E CB 2.098 31.833 29.700 0.058 0.000 1.201 96 E HN 0.708 nan 8.360 nan 0.000 0.425 97 D N 1.974 122.044 120.400 -0.550 0.000 2.668 97 D HA 0.045 4.687 4.640 0.004 0.000 0.249 97 D C 1.075 176.404 176.300 -1.618 0.000 1.150 97 D CA -0.424 52.872 54.000 -1.172 0.000 1.090 97 D CB -0.015 40.383 40.800 -0.669 0.000 1.244 97 D HN 0.475 nan 8.370 nan 0.000 0.636 98 E N 0.035 119.247 120.200 -1.648 0.000 2.204 98 E HA -0.143 4.209 4.350 0.004 0.000 0.195 98 E C 0.498 176.956 176.600 -0.237 0.000 0.990 98 E CA 1.188 57.145 56.400 -0.739 0.000 0.821 98 E CB -0.482 28.973 29.700 -0.408 0.000 0.750 98 E HN 0.324 nan 8.360 nan 0.000 0.477 99 S N 0.335 115.862 115.700 -0.288 0.000 2.573 99 S HA 0.491 4.963 4.470 0.004 0.000 0.244 99 S C 0.938 175.470 174.600 -0.113 0.000 0.984 99 S CA -0.160 57.955 58.200 -0.142 0.000 1.001 99 S CB 0.376 63.499 63.200 -0.128 0.000 0.788 99 S HN 0.675 nan 8.310 nan 0.000 0.456 100 G N 1.870 110.598 108.800 -0.121 0.000 2.525 100 G HA2 -0.246 3.716 3.960 0.004 0.000 0.248 100 G HA3 -0.246 3.716 3.960 0.004 0.000 0.248 100 G C -0.334 174.507 174.900 -0.098 0.000 1.238 100 G CA -0.282 44.780 45.100 -0.063 0.000 0.926 100 G HN 0.772 nan 8.290 nan 0.000 0.574 101 L N 1.254 122.444 121.223 -0.055 0.000 2.490 101 L HA 0.574 4.916 4.340 0.004 0.000 0.274 101 L C 0.015 176.840 176.870 -0.074 0.000 1.201 101 L CA 1.095 55.900 54.840 -0.057 0.000 0.869 101 L CB 0.840 42.879 42.059 -0.034 0.000 1.123 101 L HN 0.945 nan 8.230 nan 0.000 0.484 102 D N 2.858 123.206 120.400 -0.086 0.000 2.966 102 D HA 0.407 5.049 4.640 0.004 0.000 0.222 102 D C -1.567 174.672 176.300 -0.101 0.000 1.292 102 D CA -0.390 53.560 54.000 -0.083 0.000 0.907 102 D CB 1.271 42.015 40.800 -0.094 0.000 1.621 102 D HN 0.653 nan 8.370 nan 0.000 0.557 103 E N 2.242 122.397 120.200 -0.074 0.000 2.277 103 E HA 0.592 4.944 4.350 0.004 0.000 0.266 103 E C -0.624 175.941 176.600 -0.058 0.000 0.901 103 E CA -1.138 55.209 56.400 -0.088 0.000 0.782 103 E CB 2.207 31.875 29.700 -0.053 0.000 1.228 103 E HN 0.145 nan 8.360 nan 0.000 0.424 104 K N 2.035 122.388 120.400 -0.079 0.000 2.397 104 K HA 0.395 4.717 4.320 0.004 0.000 0.253 104 K C -0.509 176.105 176.600 0.023 0.000 0.932 104 K CA -0.926 55.358 56.287 -0.004 0.000 0.795 104 K CB 1.863 34.355 32.500 -0.014 0.000 1.159 104 K HN 0.421 nan 8.250 nan 0.000 0.424 105 I N 3.472 124.074 120.570 0.052 0.000 2.683 105 I HA 0.029 4.201 4.170 0.004 0.000 0.286 105 I C 0.533 176.698 176.117 0.080 0.000 1.175 105 I CA -0.243 61.092 61.300 0.058 0.000 1.429 105 I CB -0.410 37.613 38.000 0.040 0.000 1.371 105 I HN 0.452 nan 8.210 nan 0.000 0.569 106 I N 5.567 126.195 120.570 0.096 0.000 2.336 106 I HA 0.550 4.723 4.170 0.004 0.000 0.292 106 I C 0.375 176.519 176.117 0.045 0.000 0.991 106 I CA 0.132 61.495 61.300 0.105 0.000 1.227 106 I CB 1.530 39.636 38.000 0.177 0.000 1.366 106 I HN 0.712 nan 8.210 nan 0.000 0.466 107 A N 5.522 128.344 122.820 0.005 0.000 2.479 107 A HA 0.965 5.287 4.320 0.004 0.000 0.296 107 A C -0.955 176.546 177.584 -0.140 0.000 1.121 107 A CA -0.641 51.362 52.037 -0.056 0.000 0.743 107 A CB 1.893 20.855 19.000 -0.064 0.000 1.323 107 A HN 0.695 nan 8.150 nan 0.000 0.415 108 V N -2.290 117.501 119.914 -0.206 0.000 2.876 108 V HA 0.774 4.896 4.120 0.004 0.000 0.312 108 V C -3.075 172.764 176.094 -0.426 0.000 1.085 108 V CA -2.811 59.220 62.300 -0.449 0.000 0.945 108 V CB 1.562 33.136 31.823 -0.414 0.000 1.017 108 V HN 0.646 nan 8.190 nan 0.000 0.428 109 P HA 0.111 nan 4.420 nan 0.000 0.264 109 P C 0.544 177.734 177.300 -0.183 0.000 1.179 109 P CA 0.528 63.427 63.100 -0.334 0.000 0.763 109 P CB 0.043 31.544 31.700 -0.332 0.000 0.806 110 T N -0.530 113.968 114.554 -0.094 0.000 2.724 110 T HA 0.030 4.383 4.350 0.004 0.000 0.324 110 T C 1.309 176.019 174.700 0.017 0.000 1.071 110 T CA -0.080 62.001 62.100 -0.032 0.000 1.061 110 T CB -0.144 68.710 68.868 -0.023 0.000 0.990 110 T HN 0.215 nan 8.240 nan 0.000 0.543 111 S N -0.262 115.463 115.700 0.042 0.000 2.470 111 S HA 0.026 4.498 4.470 0.004 0.000 0.225 111 S C 1.948 176.586 174.600 0.063 0.000 1.006 111 S CA 0.266 58.512 58.200 0.077 0.000 0.934 111 S CB -0.301 62.944 63.200 0.075 0.000 0.778 111 S HN 0.712 nan 8.310 nan 0.000 0.517 112 K N 1.187 121.611 120.400 0.039 0.000 2.044 112 K HA -0.041 4.281 4.320 0.004 0.000 0.210 112 K C 1.652 178.276 176.600 0.041 0.000 1.049 112 K CA 1.197 57.504 56.287 0.032 0.000 0.927 112 K CB -0.155 32.354 32.500 0.015 0.000 0.713 112 K HN 0.300 nan 8.250 nan 0.000 0.443 113 L N -0.657 120.589 121.223 0.039 0.000 2.270 113 L HA 0.014 4.356 4.340 0.004 0.000 0.210 113 L C 0.229 177.157 176.870 0.097 0.000 1.104 113 L CA 0.618 55.485 54.840 0.045 0.000 0.804 113 L CB -0.009 42.058 42.059 0.013 0.000 0.937 113 L HN 0.214 nan 8.230 nan 0.000 0.450 114 D N -0.828 119.654 120.400 0.137 0.000 2.296 114 D HA 0.068 4.710 4.640 0.004 0.000 0.224 114 D C 0.122 176.585 176.300 0.271 0.000 1.324 114 D CA -0.208 53.934 54.000 0.238 0.000 0.940 114 D CB 0.790 41.815 40.800 0.376 0.000 1.492 114 D HN -0.020 nan 8.370 nan 0.000 0.531 115 I N 2.493 123.171 120.570 0.181 0.000 2.916 115 I HA -0.141 4.032 4.170 0.004 0.000 0.267 115 I C 1.977 178.191 176.117 0.162 0.000 1.263 115 I CA 1.818 63.208 61.300 0.149 0.000 1.471 115 I CB 0.241 38.300 38.000 0.099 0.000 1.089 115 I HN 0.514 nan 8.210 nan 0.000 0.468 116 T N -2.789 111.860 114.554 0.158 0.000 3.113 116 T HA -0.064 4.288 4.350 0.004 0.000 0.263 116 T C 1.301 176.000 174.700 -0.002 0.000 1.143 116 T CA 0.741 62.896 62.100 0.092 0.000 1.090 116 T CB -0.619 68.289 68.868 0.066 0.000 0.922 116 T HN 0.281 nan 8.240 nan 0.000 0.521 117 F N 1.288 121.287 119.950 0.083 0.000 2.776 117 F HA 0.284 4.813 4.527 0.004 0.000 0.300 117 F C 1.849 177.596 175.800 -0.088 0.000 1.116 117 F CA -0.691 57.271 58.000 -0.065 0.000 1.375 117 F CB -0.147 38.798 39.000 -0.091 0.000 1.109 117 F HN 0.165 nan 8.300 nan 0.000 0.585 118 D N 0.281 120.791 120.400 0.183 0.000 2.158 118 D HA -0.268 4.374 4.640 0.004 0.000 0.197 118 D C 1.801 178.165 176.300 0.108 0.000 0.995 118 D CA 1.820 55.905 54.000 0.142 0.000 0.846 118 D CB -0.078 40.810 40.800 0.147 0.000 0.941 118 D HN 0.581 nan 8.370 nan 0.000 0.456 119 H N -1.868 117.228 119.070 0.043 0.000 2.533 119 H HA 0.313 4.871 4.556 0.003 0.000 0.271 119 H C 0.122 175.466 175.328 0.027 0.000 1.000 119 H CA -0.312 55.750 56.048 0.024 0.000 1.149 119 H CB -0.226 29.538 29.762 0.004 0.000 1.375 119 H HN 0.097 nan 8.280 nan 0.000 0.582 120 I N 1.956 122.332 120.570 -0.322 0.000 2.306 120 I HA 0.165 4.337 4.170 0.004 0.000 0.288 120 I C 0.185 176.263 176.117 -0.065 0.000 1.036 120 I CA -0.171 61.004 61.300 -0.209 0.000 1.221 120 I CB 1.468 39.353 38.000 -0.191 0.000 1.385 120 I HN 0.270 nan 8.210 nan 0.000 0.472 121 K N 4.930 125.306 120.400 -0.039 0.000 2.464 121 K HA 0.185 4.507 4.320 0.004 0.000 0.206 121 K C -0.122 176.467 176.600 -0.018 0.000 1.186 121 K CA 0.035 56.312 56.287 -0.017 0.000 0.990 121 K CB 0.868 33.367 32.500 -0.002 0.000 1.003 121 K HN 0.666 nan 8.250 nan 0.000 0.562 122 E N -0.615 119.568 120.200 -0.029 0.000 2.449 122 E HA 0.141 4.493 4.350 0.004 0.000 0.278 122 E C -0.028 176.533 176.600 -0.065 0.000 0.992 122 E CA -0.788 55.591 56.400 -0.035 0.000 0.807 122 E CB 0.658 30.340 29.700 -0.030 0.000 1.350 122 E HN -0.294 nan 8.360 nan 0.000 0.462 123 L N 0.958 122.128 121.223 -0.089 0.000 2.129 123 L HA -0.142 4.200 4.340 0.004 0.000 0.212 123 L C 1.333 178.082 176.870 -0.202 0.000 1.087 123 L CA 1.801 56.535 54.840 -0.178 0.000 0.757 123 L CB -0.952 40.948 42.059 -0.265 0.000 0.896 123 L HN 0.645 nan 8.230 nan 0.000 0.434 124 D N -0.812 119.501 120.400 -0.145 0.000 2.363 124 D HA -0.081 4.561 4.640 0.004 0.000 0.226 124 D C 1.285 177.535 176.300 -0.083 0.000 1.020 124 D CA 0.469 54.395 54.000 -0.124 0.000 0.892 124 D CB 0.055 40.802 40.800 -0.088 0.000 0.900 124 D HN 0.367 nan 8.370 nan 0.000 0.531 125 D N -0.354 120.002 120.400 -0.074 0.000 2.350 125 D HA 0.057 4.699 4.640 0.004 0.000 0.213 125 D C 0.844 177.112 176.300 -0.053 0.000 1.031 125 D CA -0.005 53.967 54.000 -0.048 0.000 0.861 125 D CB 0.971 41.741 40.800 -0.051 0.000 0.926 125 D HN 0.220 nan 8.370 nan 0.000 0.520 126 L N 0.805 121.983 121.223 -0.075 0.000 2.417 126 L HA 0.135 4.477 4.340 0.004 0.000 0.268 126 L C 0.816 177.655 176.870 -0.052 0.000 1.158 126 L CA -0.688 54.118 54.840 -0.058 0.000 0.819 126 L CB 1.264 43.277 42.059 -0.076 0.000 1.112 126 L HN 0.027 nan 8.230 nan 0.000 0.458 127 C N 3.075 122.363 119.300 -0.019 0.000 2.419 127 C HA -0.064 4.398 4.460 0.004 0.000 0.398 127 C C 1.946 176.925 174.990 -0.019 0.000 1.498 127 C CA -0.462 58.552 59.018 -0.008 0.000 1.494 127 C CB -0.515 27.233 27.740 0.014 0.000 2.485 127 C HN 0.818 nan 8.230 nan 0.000 0.608 128 E N 3.655 123.842 120.200 -0.021 0.000 2.110 128 E HA -0.213 4.139 4.350 0.004 0.000 0.193 128 E C 1.766 178.377 176.600 0.018 0.000 0.988 128 E CA 1.462 57.850 56.400 -0.020 0.000 0.804 128 E CB -0.321 29.371 29.700 -0.014 0.000 0.745 128 E HN 0.924 nan 8.360 nan 0.000 0.458 129 M N 0.543 120.158 119.600 0.024 0.000 2.156 129 M HA -0.074 4.408 4.480 0.004 0.000 0.264 129 M C 2.081 178.418 176.300 0.062 0.000 1.067 129 M CA 0.901 56.225 55.300 0.040 0.000 1.131 129 M CB -0.349 32.267 32.600 0.027 0.000 1.368 129 M HN 0.150 nan 8.290 nan 0.000 0.416 130 L N 0.290 121.546 121.223 0.055 0.000 2.012 130 L HA -0.205 4.137 4.340 0.004 0.000 0.210 130 L C 2.017 178.963 176.870 0.126 0.000 1.073 130 L CA 2.026 56.911 54.840 0.076 0.000 0.748 130 L CB -0.827 41.268 42.059 0.061 0.000 0.891 130 L HN 0.300 nan 8.230 nan 0.000 0.431 131 K N -0.341 120.124 120.400 0.109 0.000 2.032 131 K HA -0.232 4.090 4.320 0.004 0.000 0.209 131 K C 2.231 179.028 176.600 0.327 0.000 1.048 131 K CA 1.974 58.384 56.287 0.206 0.000 0.927 131 K CB -0.220 32.252 32.500 -0.048 0.000 0.712 131 K HN 0.296 nan 8.250 nan 0.000 0.441 132 K N 0.662 121.193 120.400 0.219 0.000 2.063 132 K HA -0.189 4.133 4.320 0.004 0.000 0.208 132 K C 2.175 178.914 176.600 0.232 0.000 1.048 132 K CA 1.384 57.801 56.287 0.217 0.000 0.928 132 K CB -0.069 32.512 32.500 0.134 0.000 0.713 132 K HN 0.049 nan 8.250 nan 0.000 0.442 133 R N 0.957 121.570 120.500 0.187 0.000 2.083 133 R HA -0.126 4.216 4.340 0.004 0.000 0.237 133 R C 2.045 178.497 176.300 0.253 0.000 1.137 133 R CA 1.587 57.801 56.100 0.189 0.000 0.951 133 R CB -0.291 30.077 30.300 0.114 0.000 0.851 133 R HN 0.126 nan 8.270 nan 0.000 0.434 134 I N 0.025 120.751 120.570 0.261 0.000 2.226 134 I HA -0.265 3.907 4.170 0.004 0.000 0.245 134 I C 2.200 178.566 176.117 0.415 0.000 1.100 134 I CA 1.056 62.546 61.300 0.317 0.000 1.374 134 I CB -0.141 38.078 38.000 0.366 0.000 1.057 134 I HN 0.065 nan 8.210 nan 0.000 0.413 135 V N 0.424 120.548 119.914 0.350 0.000 2.295 135 V HA -0.342 3.781 4.120 0.004 0.000 0.246 135 V C 2.520 178.784 176.094 0.283 0.000 1.049 135 V CA 2.220 64.681 62.300 0.268 0.000 1.024 135 V CB -0.950 31.006 31.823 0.223 0.000 0.648 135 V HN 0.545 nan 8.190 nan 0.000 0.447 136 H N -0.865 118.348 119.070 0.238 0.000 2.353 136 H HA -0.228 4.332 4.556 0.006 0.000 0.300 136 H C 2.287 177.780 175.328 0.275 0.000 1.090 136 H CA 2.306 58.515 56.048 0.269 0.000 1.327 136 H CB -0.158 29.733 29.762 0.215 0.000 1.383 136 H HN 0.429 nan 8.280 nan 0.000 0.508 137 F N 0.801 120.771 119.950 0.034 0.000 2.069 137 F HA -0.227 4.302 4.527 0.003 0.000 0.298 137 F C 2.100 177.738 175.800 -0.269 0.000 1.113 137 F CA 1.666 59.547 58.000 -0.197 0.000 1.214 137 F CB -0.958 37.811 39.000 -0.384 0.000 0.978 137 F HN 0.037 nan 8.300 nan 0.000 0.474 138 F N 1.137 121.032 119.950 -0.092 0.000 2.171 138 F HA -0.129 4.400 4.527 0.004 0.000 0.300 138 F C 2.424 178.151 175.800 -0.122 0.000 1.090 138 F CA 1.758 59.658 58.000 -0.166 0.000 1.293 138 F CB -0.707 38.248 39.000 -0.075 0.000 1.013 138 F HN 0.073 nan 8.300 nan 0.000 0.486 139 E N -1.354 118.820 120.200 -0.042 0.000 2.418 139 E HA -0.145 4.207 4.350 0.004 0.000 0.197 139 E C 1.051 177.283 176.600 -0.614 0.000 1.026 139 E CA 0.860 57.091 56.400 -0.282 0.000 0.862 139 E CB -0.108 29.392 29.700 -0.335 0.000 0.799 139 E HN 0.584 nan 8.360 nan 0.000 0.518 140 H N -1.833 117.104 119.070 -0.222 0.000 3.360 140 H HA 0.007 4.565 4.556 0.005 0.000 0.262 140 H C 1.346 176.513 175.328 -0.268 0.000 1.149 140 H CA 0.108 56.006 56.048 -0.250 0.000 1.181 140 H CB 0.307 29.858 29.762 -0.351 0.000 1.564 140 H HN 0.261 nan 8.280 nan 0.000 0.565 141 Y N 1.668 121.642 120.300 -0.543 0.000 2.509 141 Y HA 0.153 4.705 4.550 0.004 0.000 0.293 141 Y C 1.356 177.041 175.900 -0.358 0.000 1.133 141 Y CA 0.374 58.091 58.100 -0.638 0.000 1.283 141 Y CB -0.060 37.563 38.460 -1.394 0.000 1.001 141 Y HN -0.157 nan 8.280 nan 0.000 0.555 142 K N 0.054 120.065 120.400 -0.650 0.000 2.358 142 K HA 0.025 4.347 4.320 0.004 0.000 0.197 142 K C 0.587 177.040 176.600 -0.245 0.000 1.025 142 K CA 0.394 56.355 56.287 -0.544 0.000 1.104 142 K CB 0.196 32.342 32.500 -0.589 0.000 0.855 142 K HN 0.176 nan 8.250 nan 0.000 0.531 143 D N 1.442 121.745 120.400 -0.161 0.000 2.239 143 D HA -0.172 4.470 4.640 0.004 0.000 0.202 143 D C 1.136 177.407 176.300 -0.049 0.000 0.993 143 D CA 1.215 55.179 54.000 -0.060 0.000 0.874 143 D CB 0.164 40.965 40.800 0.002 0.000 0.922 143 D HN 0.207 nan 8.370 nan 0.000 0.464 144 L N -0.131 121.051 121.223 -0.068 0.000 2.818 144 L HA 0.247 4.589 4.340 0.004 0.000 0.243 144 L C 0.485 177.326 176.870 -0.048 0.000 1.185 144 L CA -0.147 54.668 54.840 -0.042 0.000 0.988 144 L CB 0.471 42.511 42.059 -0.030 0.000 1.292 144 L HN -0.147 nan 8.230 nan 0.000 0.519 145 E N 1.818 121.974 120.200 -0.073 0.000 2.145 145 E HA 0.233 4.585 4.350 0.004 0.000 0.270 145 E C -0.476 176.096 176.600 -0.046 0.000 0.906 145 E CA -0.542 55.818 56.400 -0.068 0.000 0.761 145 E CB 1.268 30.901 29.700 -0.111 0.000 1.116 145 E HN 0.059 nan 8.360 nan 0.000 0.408 146 K N 1.468 121.854 120.400 -0.024 0.000 2.436 146 K HA 0.074 4.396 4.320 0.004 0.000 0.275 146 K C 0.500 177.103 176.600 0.004 0.000 0.999 146 K CA 0.929 57.213 56.287 -0.005 0.000 0.980 146 K CB 0.432 32.931 32.500 -0.002 0.000 0.919 146 K HN 0.842 nan 8.250 nan 0.000 0.484 147 G N 3.033 111.854 108.800 0.035 0.000 2.371 147 G HA2 -0.262 3.700 3.960 0.004 0.000 0.299 147 G HA3 -0.262 3.700 3.960 0.004 0.000 0.299 147 G C -0.534 174.405 174.900 0.064 0.000 1.014 147 G CA 0.299 45.441 45.100 0.070 0.000 1.097 147 G HN 0.415 nan 8.290 nan 0.000 0.512 148 K N -0.132 120.319 120.400 0.085 0.000 2.565 148 K HA 0.474 4.796 4.320 0.004 0.000 0.251 148 K C -0.272 176.368 176.600 0.067 0.000 0.956 148 K CA -0.536 55.736 56.287 -0.025 0.000 0.809 148 K CB 2.349 34.781 32.500 -0.114 0.000 1.267 148 K HN 0.656 nan 8.250 nan 0.000 0.438 149 W N 0.189 121.423 121.300 -0.109 0.000 3.005 149 W HA 0.687 5.349 4.660 0.003 0.000 0.343 149 W C -1.864 174.600 176.519 -0.092 0.000 1.243 149 W CA -0.865 56.412 57.345 -0.113 0.000 1.186 149 W CB 0.493 29.899 29.460 -0.090 0.000 1.453 149 W HN 0.106 nan 8.180 nan 0.000 0.575 150 V N 2.185 122.218 119.914 0.198 0.000 2.817 150 V HA 0.383 4.506 4.120 0.004 0.000 0.303 150 V C -0.602 175.612 176.094 0.201 0.000 1.151 150 V CA -0.979 61.358 62.300 0.062 0.000 0.929 150 V CB 1.978 33.810 31.823 0.014 0.000 1.030 150 V HN 0.463 nan 8.190 nan 0.000 0.427 151 K N 2.954 123.481 120.400 0.212 0.000 2.345 151 K HA 0.660 4.982 4.320 0.004 0.000 0.255 151 K C -1.071 175.545 176.600 0.027 0.000 0.934 151 K CA -0.744 55.620 56.287 0.127 0.000 0.801 151 K CB 2.874 35.484 32.500 0.184 0.000 1.137 151 K HN 0.421 nan 8.250 nan 0.000 0.424 152 V N 2.791 122.690 119.914 -0.026 0.000 2.461 152 V HA 0.047 4.169 4.120 0.004 0.000 0.275 152 V C 1.529 177.573 176.094 -0.083 0.000 1.047 152 V CA 0.083 62.318 62.300 -0.109 0.000 0.955 152 V CB 0.945 32.671 31.823 -0.161 0.000 0.988 152 V HN 0.971 nan 8.190 nan 0.000 0.471 153 T N 0.895 115.389 114.554 -0.100 0.000 3.037 153 T HA 0.522 4.874 4.350 0.004 0.000 0.251 153 T C 0.744 175.405 174.700 -0.065 0.000 1.079 153 T CA 0.495 62.563 62.100 -0.054 0.000 1.067 153 T CB 0.515 69.365 68.868 -0.031 0.000 0.948 153 T HN 1.239 nan 8.240 nan 0.000 0.496 154 G N -0.289 108.414 108.800 -0.161 0.000 2.350 154 G HA2 0.370 4.332 3.960 0.004 0.000 0.276 154 G HA3 0.370 4.332 3.960 0.004 0.000 0.276 154 G C -2.214 172.504 174.900 -0.303 0.000 1.313 154 G CA -1.095 43.923 45.100 -0.138 0.000 0.903 154 G HN 0.273 nan 8.290 nan 0.000 0.490 155 W N -0.175 121.129 121.300 0.007 0.000 2.706 155 W HA 0.697 5.358 4.660 0.002 0.000 0.346 155 W C 0.501 177.021 176.519 0.002 0.000 1.071 155 W CA 0.018 57.364 57.345 0.002 0.000 1.206 155 W CB 2.254 31.719 29.460 0.009 0.000 1.413 155 W HN 0.899 nan 8.180 nan 0.000 0.542 156 G N 0.893 109.831 108.800 0.231 0.000 2.489 156 G HA2 0.501 4.463 3.960 0.004 0.000 0.327 156 G HA3 0.501 4.463 3.960 0.004 0.000 0.327 156 G C -0.880 174.102 174.900 0.137 0.000 1.189 156 G CA -0.642 44.545 45.100 0.145 0.000 0.962 156 G HN 0.456 nan 8.290 nan 0.000 0.486 157 D N -0.765 119.686 120.400 0.085 0.000 2.478 157 D HA 0.133 4.775 4.640 0.004 0.000 0.274 157 D C 1.360 177.687 176.300 0.045 0.000 1.234 157 D CA -0.703 53.331 54.000 0.057 0.000 1.069 157 D CB 1.077 41.899 40.800 0.036 0.000 1.113 157 D HN 0.395 nan 8.370 nan 0.000 0.571 158 K N -0.667 119.750 120.400 0.029 0.000 2.026 158 K HA -0.111 4.212 4.320 0.004 0.000 0.208 158 K C 1.948 178.560 176.600 0.021 0.000 1.048 158 K CA 1.149 57.449 56.287 0.022 0.000 0.929 158 K CB -0.347 32.160 32.500 0.011 0.000 0.713 158 K HN 0.254 nan 8.250 nan 0.000 0.439 159 V N 1.827 121.752 119.914 0.019 0.000 2.282 159 V HA -0.290 3.832 4.120 0.004 0.000 0.249 159 V C 2.407 178.513 176.094 0.019 0.000 1.057 159 V CA 2.262 64.572 62.300 0.016 0.000 1.032 159 V CB -0.548 31.285 31.823 0.016 0.000 0.645 159 V HN 0.421 nan 8.190 nan 0.000 0.447 160 K N 0.890 121.305 120.400 0.026 0.000 2.152 160 K HA -0.138 4.184 4.320 0.004 0.000 0.206 160 K C 1.921 178.537 176.600 0.026 0.000 1.048 160 K CA 1.916 58.219 56.287 0.028 0.000 0.933 160 K CB -0.622 31.901 32.500 0.038 0.000 0.721 160 K HN 0.433 nan 8.250 nan 0.000 0.447 161 A N 0.495 123.333 122.820 0.029 0.000 1.874 161 A HA -0.063 4.259 4.320 0.004 0.000 0.214 161 A C 1.952 179.546 177.584 0.017 0.000 1.189 161 A CA 1.423 53.477 52.037 0.027 0.000 0.615 161 A CB -0.505 18.515 19.000 0.033 0.000 0.830 161 A HN 0.471 nan 8.150 nan 0.000 0.443 162 E N -0.586 119.623 120.200 0.014 0.000 2.160 162 E HA -0.181 4.171 4.350 0.004 0.000 0.195 162 E C 2.130 178.735 176.600 0.008 0.000 0.991 162 E CA 1.689 58.094 56.400 0.009 0.000 0.810 162 E CB -0.238 29.466 29.700 0.007 0.000 0.742 162 E HN 0.811 nan 8.360 nan 0.000 0.466 163 T N -0.917 113.643 114.554 0.011 0.000 2.978 163 T HA -0.013 4.340 4.350 0.004 0.000 0.262 163 T C 1.884 176.589 174.700 0.009 0.000 1.063 163 T CA 0.379 62.484 62.100 0.009 0.000 1.140 163 T CB -0.132 68.742 68.868 0.010 0.000 0.886 163 T HN 0.068 nan 8.240 nan 0.000 0.470 164 L N 0.004 121.234 121.223 0.011 0.000 2.141 164 L HA 0.131 4.473 4.340 0.004 0.000 0.209 164 L C 2.651 179.527 176.870 0.010 0.000 1.094 164 L CA 1.049 55.895 54.840 0.011 0.000 0.763 164 L CB -0.420 41.647 42.059 0.013 0.000 0.908 164 L HN 0.297 nan 8.230 nan 0.000 0.437 165 I N 0.004 120.580 120.570 0.010 0.000 2.233 165 I HA -0.276 3.896 4.170 0.004 0.000 0.243 165 I C 2.646 178.766 176.117 0.005 0.000 1.093 165 I CA 1.145 62.450 61.300 0.008 0.000 1.380 165 I CB -0.228 37.775 38.000 0.005 0.000 1.067 165 I HN 0.186 nan 8.210 nan 0.000 0.413 166 K N 1.561 121.964 120.400 0.004 0.000 2.063 166 K HA -0.239 4.083 4.320 0.004 0.000 0.208 166 K C 1.898 178.499 176.600 0.003 0.000 1.048 166 K CA 1.753 58.042 56.287 0.003 0.000 0.928 166 K CB -0.100 32.401 32.500 0.002 0.000 0.713 166 K HN 0.211 nan 8.250 nan 0.000 0.442 167 E N -0.552 119.650 120.200 0.004 0.000 2.038 167 E HA -0.153 4.199 4.350 0.004 0.000 0.195 167 E C 1.999 178.600 176.600 0.002 0.000 1.000 167 E CA 1.605 58.007 56.400 0.003 0.000 0.803 167 E CB -0.369 29.332 29.700 0.003 0.000 0.750 167 E HN 0.587 nan 8.360 nan 0.000 0.448 168 G N 0.353 109.156 108.800 0.005 0.000 2.421 168 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 168 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 168 G C 1.536 176.439 174.900 0.005 0.000 1.143 168 G CA 0.385 45.488 45.100 0.006 0.000 0.784 168 G HN 0.138 nan 8.290 nan 0.000 0.541 169 I N 0.981 121.554 120.570 0.005 0.000 2.226 169 I HA -0.116 4.056 4.170 0.004 0.000 0.245 169 I C 1.781 177.898 176.117 -0.000 0.000 1.100 169 I CA 1.098 62.399 61.300 0.002 0.000 1.374 169 I CB -0.157 37.843 38.000 0.000 0.000 1.057 169 I HN 0.020 nan 8.210 nan 0.000 0.413 170 D N 0.491 120.890 120.400 -0.000 0.000 2.371 170 D HA -0.021 4.621 4.640 0.004 0.000 0.221 170 D C 1.124 177.423 176.300 -0.002 0.000 0.986 170 D CA 0.503 54.502 54.000 -0.001 0.000 0.899 170 D CB 0.044 40.844 40.800 -0.001 0.000 0.902 170 D HN 0.258 nan 8.370 nan 0.000 0.530 171 R N 0.000 120.499 120.500 -0.002 0.000 2.786 171 R HA 0.000 4.342 4.340 0.004 0.000 0.208 171 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 171 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535