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 2qar_1_F DATA FIRST_RESID 1 DATA SEQUENCE GPNIFEMLRI DEGLRLKIYK DTEGYYTIGI GHLLTKSPSL NAAKSELDKA DATA SEQUENCE IGRNTNGVIT KDEAEKLFCQ DVDAAVRGIL RNAKLKPVYD SLDCVRRCAL DATA SEQUENCE INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY NQTPNRAKRV DATA SEQUENCE ITTFRTGTWD AYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.772 174.900 -0.214 0.000 0.946 1 G CA 0.000 44.990 45.100 -0.184 0.000 0.502 2 P HA 0.644 nan 4.420 nan 0.000 0.293 2 P C -1.002 175.638 177.300 -1.100 0.000 1.291 2 P CA -0.647 62.083 63.100 -0.616 0.000 0.867 2 P CB 1.817 33.188 31.700 -0.548 0.000 1.074 3 N N -0.293 117.822 118.700 -0.975 0.000 3.204 3 N HA 0.251 4.991 4.740 0.000 0.000 0.285 3 N C 0.427 175.557 175.510 -0.634 0.000 1.536 3 N CA -0.932 51.562 53.050 -0.927 0.000 0.832 3 N CB 0.449 38.707 38.487 -0.382 0.000 1.645 3 N HN 0.171 nan 8.380 nan 0.000 0.586 4 I N -0.406 120.046 120.570 -0.196 0.000 2.361 4 I HA -0.015 4.155 4.170 0.000 0.000 0.251 4 I C 1.448 177.626 176.117 0.102 0.000 1.133 4 I CA 1.216 62.562 61.300 0.078 0.000 1.413 4 I CB -0.413 37.707 38.000 0.200 0.000 1.073 4 I HN 0.678 nan 8.210 nan 0.000 0.424 5 F N 1.458 121.382 119.950 -0.044 0.000 2.146 5 F HA -0.153 4.374 4.527 0.000 0.000 0.298 5 F C 2.380 177.975 175.800 -0.342 0.000 1.096 5 F CA 1.678 59.553 58.000 -0.208 0.000 1.275 5 F CB -0.298 38.596 39.000 -0.175 0.000 1.008 5 F HN 0.061 nan 8.300 nan 0.000 0.480 6 E N 0.194 120.284 120.200 -0.184 0.000 2.153 6 E HA -0.272 4.078 4.350 0.000 0.000 0.194 6 E C 2.306 178.684 176.600 -0.369 0.000 0.988 6 E CA 1.330 57.570 56.400 -0.267 0.000 0.811 6 E CB -0.518 29.051 29.700 -0.217 0.000 0.746 6 E HN 0.525 nan 8.360 nan 0.000 0.466 7 M N -0.011 119.342 119.600 -0.412 0.000 2.065 7 M HA -0.201 4.279 4.480 0.000 0.000 0.259 7 M C 1.829 177.960 176.300 -0.283 0.000 1.069 7 M CA 1.479 56.497 55.300 -0.471 0.000 1.110 7 M CB 0.034 32.444 32.600 -0.316 0.000 1.328 7 M HN 0.047 nan 8.290 nan 0.000 0.405 8 L N -0.623 120.399 121.223 -0.335 0.000 2.567 8 L HA 0.021 4.362 4.340 0.000 0.000 0.225 8 L C 2.794 179.431 176.870 -0.388 0.000 1.119 8 L CA 0.555 55.211 54.840 -0.308 0.000 0.871 8 L CB -0.612 41.256 42.059 -0.319 0.000 1.036 8 L HN 0.235 nan 8.230 nan 0.000 0.459 9 R N 0.240 120.415 120.500 -0.542 0.000 2.148 9 R HA 0.042 4.382 4.340 0.000 0.000 0.223 9 R C 1.764 177.928 176.300 -0.226 0.000 1.088 9 R CA 1.659 57.474 56.100 -0.475 0.000 0.985 9 R CB -1.198 28.756 30.300 -0.575 0.000 0.880 9 R HN 0.381 nan 8.270 nan 0.000 0.451 10 I N 0.049 120.531 120.570 -0.147 0.000 2.429 10 I HA -0.051 4.119 4.170 0.000 0.000 0.247 10 I C 1.503 177.621 176.117 0.001 0.000 1.099 10 I CA 0.843 62.127 61.300 -0.027 0.000 1.422 10 I CB -0.012 38.045 38.000 0.095 0.000 1.112 10 I HN 0.228 nan 8.210 nan 0.000 0.430 11 D N 0.774 121.186 120.400 0.020 0.000 2.084 11 D HA -0.178 4.462 4.640 0.000 0.000 0.199 11 D C 1.976 178.304 176.300 0.047 0.000 0.981 11 D CA 1.405 55.439 54.000 0.057 0.000 0.841 11 D CB -0.132 40.726 40.800 0.097 0.000 0.997 11 D HN 0.232 nan 8.370 nan 0.000 0.454 12 E N -0.277 119.943 120.200 0.034 0.000 2.318 12 E HA 0.235 4.585 4.350 0.000 0.000 0.193 12 E C 0.353 176.994 176.600 0.069 0.000 0.998 12 E CA 0.442 56.896 56.400 0.090 0.000 0.859 12 E CB 0.395 30.179 29.700 0.140 0.000 0.812 12 E HN 0.295 nan 8.360 nan 0.000 0.492 13 G N 0.847 109.627 108.800 -0.033 0.000 2.731 13 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 13 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 13 G C -0.999 173.852 174.900 -0.080 0.000 1.395 13 G CA -0.205 44.844 45.100 -0.085 0.000 0.870 13 G HN 0.201 nan 8.290 nan 0.000 0.591 14 L N 1.920 123.068 121.223 -0.125 0.000 2.280 14 L HA 0.945 5.285 4.340 0.000 0.000 0.287 14 L C 0.402 177.227 176.870 -0.075 0.000 1.023 14 L CA -0.447 54.348 54.840 -0.075 0.000 0.819 14 L CB 0.891 42.893 42.059 -0.096 0.000 1.212 14 L HN 0.822 nan 8.230 nan 0.000 0.420 15 R N 4.012 124.503 120.500 -0.015 0.000 2.634 15 R HA 0.463 4.803 4.340 0.000 0.000 0.263 15 R C -0.811 175.595 176.300 0.176 0.000 1.060 15 R CA -0.666 55.412 56.100 -0.036 0.000 0.898 15 R CB 1.793 31.869 30.300 -0.373 0.000 1.253 15 R HN 0.713 nan 8.270 nan 0.000 0.461 16 L N 0.782 122.098 121.223 0.156 0.000 3.327 16 L HA 0.324 4.664 4.340 0.000 0.000 0.168 16 L C -0.383 176.544 176.870 0.096 0.000 1.196 16 L CA -0.414 54.480 54.840 0.090 0.000 0.848 16 L CB 0.081 42.168 42.059 0.047 0.000 1.459 16 L HN 0.582 nan 8.230 nan 0.000 0.574 17 K N 2.560 123.013 120.400 0.087 0.000 6.419 17 K HA -0.204 4.116 4.320 0.000 0.000 0.697 17 K C -0.885 175.823 176.600 0.180 0.000 2.234 17 K CA 0.502 56.853 56.287 0.106 0.000 1.630 17 K CB -0.795 31.754 32.500 0.082 0.000 1.843 17 K HN 0.261 nan 8.250 nan 0.000 0.295 18 I N 6.602 127.259 120.570 0.146 0.000 2.533 18 I HA 0.059 4.229 4.170 0.000 0.000 0.284 18 I C 0.727 177.006 176.117 0.270 0.000 1.109 18 I CA -0.120 61.281 61.300 0.168 0.000 1.412 18 I CB 0.014 38.042 38.000 0.048 0.000 1.396 18 I HN 0.528 nan 8.210 nan 0.000 0.543 19 Y N 5.239 125.639 120.300 0.168 0.000 2.633 19 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 19 Y C -0.951 175.061 175.900 0.187 0.000 1.045 19 Y CA -1.844 56.353 58.100 0.161 0.000 1.098 19 Y CB 0.855 39.376 38.460 0.102 0.000 1.296 19 Y HN 0.459 nan 8.280 nan 0.000 0.494 20 K N 0.740 121.229 120.400 0.149 0.000 2.185 20 K HA 0.439 4.759 4.320 0.000 0.000 0.269 20 K C -1.170 175.501 176.600 0.118 0.000 0.987 20 K CA -0.640 55.636 56.287 -0.018 0.000 0.865 20 K CB 1.608 34.074 32.500 -0.056 0.000 1.090 20 K HN 0.762 nan 8.250 nan 0.000 0.450 21 D N 0.824 121.242 120.400 0.029 0.000 2.348 21 D HA -0.078 4.562 4.640 0.000 0.000 0.272 21 D C 0.625 177.013 176.300 0.146 0.000 1.237 21 D CA -0.374 53.733 54.000 0.178 0.000 1.042 21 D CB -0.252 40.631 40.800 0.138 0.000 1.117 21 D HN 0.605 nan 8.370 nan 0.000 0.548 22 T N -3.855 110.785 114.554 0.144 0.000 3.439 22 T HA 0.144 4.494 4.350 0.000 0.000 0.251 22 T C 0.511 175.269 174.700 0.097 0.000 1.108 22 T CA 0.309 62.473 62.100 0.106 0.000 0.982 22 T CB -0.506 68.420 68.868 0.097 0.000 1.024 22 T HN 0.476 nan 8.240 nan 0.000 0.573 23 E N -0.250 120.015 120.200 0.108 0.000 3.701 23 E HA 0.452 4.802 4.350 0.000 0.000 0.206 23 E C 1.569 178.109 176.600 -0.101 0.000 1.229 23 E CA 0.232 56.688 56.400 0.092 0.000 1.573 23 E CB 0.458 30.381 29.700 0.372 0.000 1.449 23 E HN 0.381 nan 8.360 nan 0.000 0.618 24 G N -0.160 108.542 108.800 -0.163 0.000 3.827 24 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 24 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 24 G C -0.551 174.074 174.900 -0.460 0.000 0.892 24 G CA -0.539 44.347 45.100 -0.357 0.000 0.857 24 G HN 0.062 nan 8.290 nan 0.000 0.508 25 Y N 1.106 121.264 120.300 -0.237 0.000 2.357 25 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 25 Y C 0.479 176.183 175.900 -0.327 0.000 1.260 25 Y CA -1.276 56.659 58.100 -0.275 0.000 1.425 25 Y CB 0.066 38.450 38.460 -0.127 0.000 1.326 25 Y HN 0.120 nan 8.280 nan 0.000 0.580 26 Y N 0.163 120.509 120.300 0.076 0.000 2.359 26 Y HA 0.383 4.933 4.550 0.000 0.000 0.330 26 Y C 0.371 176.215 175.900 -0.094 0.000 1.143 26 Y CA -0.298 57.782 58.100 -0.033 0.000 1.318 26 Y CB 0.819 39.275 38.460 -0.006 0.000 1.234 26 Y HN 0.487 nan 8.280 nan 0.000 0.522 27 T N 5.138 119.628 114.554 -0.107 0.000 2.928 27 T HA 0.509 4.859 4.350 0.000 0.000 0.296 27 T C -0.901 173.706 174.700 -0.156 0.000 1.000 27 T CA -0.571 61.405 62.100 -0.207 0.000 0.989 27 T CB 1.043 69.657 68.868 -0.423 0.000 1.005 27 T HN 0.517 nan 8.240 nan 0.000 0.442 28 I N 1.810 122.435 120.570 0.091 0.000 2.797 28 I HA 0.652 4.822 4.170 0.000 0.000 0.307 28 I C 1.061 177.319 176.117 0.235 0.000 1.033 28 I CA 0.329 61.736 61.300 0.179 0.000 1.071 28 I CB 1.325 39.408 38.000 0.139 0.000 1.255 28 I HN 0.841 nan 8.210 nan 0.000 0.445 29 G N 5.661 114.595 108.800 0.224 0.000 2.622 29 G HA2 -0.300 3.660 3.960 0.000 0.000 0.307 29 G HA3 -0.300 3.660 3.960 0.000 0.000 0.307 29 G C -0.101 174.943 174.900 0.240 0.000 1.226 29 G CA 0.414 45.637 45.100 0.205 0.000 0.997 29 G HN 0.677 nan 8.290 nan 0.000 0.551 30 I N 2.128 122.856 120.570 0.263 0.000 2.412 30 I HA 0.505 4.675 4.170 0.000 0.000 0.279 30 I C 1.253 177.621 176.117 0.418 0.000 1.063 30 I CA 0.522 61.974 61.300 0.254 0.000 1.193 30 I CB 0.640 38.672 38.000 0.054 0.000 1.370 30 I HN 1.812 nan 8.210 nan 0.000 0.479 31 G N 3.551 112.558 108.800 0.346 0.000 2.179 31 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 31 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 31 G C 0.097 175.130 174.900 0.223 0.000 1.010 31 G CA 0.178 45.461 45.100 0.306 0.000 0.736 31 G HN 0.782 nan 8.290 nan 0.000 0.513 32 H N -0.345 118.808 119.070 0.138 0.000 2.620 32 H HA 0.596 5.152 4.556 0.000 0.000 0.313 32 H C 0.666 176.005 175.328 0.019 0.000 1.075 32 H CA -0.250 55.837 56.048 0.064 0.000 1.397 32 H CB 0.610 30.428 29.762 0.093 0.000 1.446 32 H HN 0.631 nan 8.280 nan 0.000 0.493 33 L N 3.443 124.411 121.223 -0.426 0.000 2.352 33 L HA 0.449 4.789 4.340 0.000 0.000 0.269 33 L C -0.711 175.978 176.870 -0.302 0.000 1.034 33 L CA -0.475 54.212 54.840 -0.256 0.000 0.806 33 L CB 1.387 43.317 42.059 -0.214 0.000 1.244 33 L HN 0.824 nan 8.230 nan 0.000 0.447 34 L N 0.109 121.299 121.223 -0.055 0.000 4.194 34 L HA 0.243 4.583 4.340 0.000 0.000 0.409 34 L C 0.014 176.926 176.870 0.069 0.000 1.084 34 L CA 0.516 55.403 54.840 0.077 0.000 1.510 34 L CB 0.986 43.124 42.059 0.132 0.000 1.780 34 L HN 0.908 nan 8.230 nan 0.000 0.634 35 T N -0.164 114.423 114.554 0.055 0.000 4.009 35 T HA 0.215 4.565 4.350 0.000 0.000 0.323 35 T C 0.010 174.759 174.700 0.081 0.000 0.760 35 T CA -0.385 61.774 62.100 0.099 0.000 0.987 35 T CB 0.482 69.467 68.868 0.194 0.000 1.070 35 T HN -0.103 nan 8.240 nan 0.000 0.471 36 K N 1.342 121.779 120.400 0.062 0.000 2.350 36 K HA 0.247 4.567 4.320 0.000 0.000 0.196 36 K C 1.131 177.767 176.600 0.060 0.000 1.084 36 K CA -0.025 56.293 56.287 0.052 0.000 0.967 36 K CB 0.302 32.818 32.500 0.027 0.000 0.950 36 K HN 0.502 nan 8.250 nan 0.000 0.512 37 S N 3.281 119.017 115.700 0.060 0.000 2.564 37 S HA 0.131 4.601 4.470 0.000 0.000 0.278 37 S C -1.842 172.809 174.600 0.085 0.000 1.333 37 S CA -1.191 57.043 58.200 0.058 0.000 1.048 37 S CB 0.755 63.981 63.200 0.044 0.000 0.900 37 S HN -0.014 nan 8.310 nan 0.000 0.505 38 P HA 0.096 nan 4.420 nan 0.000 0.263 38 P C -0.390 176.981 177.300 0.118 0.000 1.386 38 P CA 0.043 63.190 63.100 0.078 0.000 0.797 38 P CB -0.557 31.168 31.700 0.041 0.000 1.381 39 S N -1.159 114.620 115.700 0.133 0.000 2.651 39 S HA 0.368 4.838 4.470 0.000 0.000 0.279 39 S C -0.119 174.510 174.600 0.047 0.000 1.148 39 S CA -0.864 57.410 58.200 0.125 0.000 0.837 39 S CB 0.968 64.203 63.200 0.059 0.000 1.138 39 S HN -0.099 nan 8.310 nan 0.000 0.478 40 L N 2.029 123.206 121.223 -0.077 0.000 2.801 40 L HA 0.370 4.710 4.340 0.000 0.000 0.250 40 L C 0.746 177.543 176.870 -0.123 0.000 1.222 40 L CA 0.315 55.000 54.840 -0.258 0.000 1.054 40 L CB -1.310 40.533 42.059 -0.361 0.000 1.330 40 L HN 0.629 nan 8.230 nan 0.000 0.426 41 N N -0.748 117.919 118.700 -0.056 0.000 2.499 41 N HA 0.144 4.884 4.740 0.000 0.000 0.182 41 N C 1.515 177.013 175.510 -0.020 0.000 1.034 41 N CA 1.023 54.055 53.050 -0.030 0.000 0.882 41 N CB 0.220 38.701 38.487 -0.009 0.000 1.125 41 N HN 0.388 nan 8.380 nan 0.000 0.436 42 A N 0.376 123.191 122.820 -0.007 0.000 2.220 42 A HA 0.450 4.770 4.320 0.000 0.000 0.211 42 A C 1.875 179.463 177.584 0.007 0.000 1.176 42 A CA 0.650 52.690 52.037 0.005 0.000 0.834 42 A CB -0.070 18.941 19.000 0.019 0.000 0.868 42 A HN 0.211 nan 8.150 nan 0.000 0.488 43 A N -0.404 122.410 122.820 -0.010 0.000 2.235 43 A HA 0.085 4.405 4.320 0.000 0.000 0.208 43 A C 1.793 179.357 177.584 -0.034 0.000 1.172 43 A CA 1.423 53.451 52.037 -0.015 0.000 0.786 43 A CB -0.255 18.707 19.000 -0.063 0.000 0.804 43 A HN 0.414 nan 8.150 nan 0.000 0.479 44 K N -1.302 119.074 120.400 -0.039 0.000 2.367 44 K HA 0.167 4.487 4.320 0.000 0.000 0.195 44 K C 1.397 177.990 176.600 -0.012 0.000 1.060 44 K CA 0.740 57.006 56.287 -0.034 0.000 1.022 44 K CB 0.355 32.826 32.500 -0.048 0.000 0.894 44 K HN 0.370 nan 8.250 nan 0.000 0.540 45 S N 0.590 116.288 115.700 -0.003 0.000 2.502 45 S HA 0.055 4.525 4.470 0.000 0.000 0.228 45 S C 1.123 175.730 174.600 0.012 0.000 1.061 45 S CA 0.159 58.361 58.200 0.003 0.000 0.935 45 S CB 0.203 63.404 63.200 0.003 0.000 0.809 45 S HN 0.221 nan 8.310 nan 0.000 0.510 46 E N 1.294 121.507 120.200 0.022 0.000 2.338 46 E HA 0.024 4.374 4.350 0.000 0.000 0.197 46 E C 1.612 178.237 176.600 0.042 0.000 1.007 46 E CA 0.339 56.760 56.400 0.036 0.000 0.849 46 E CB -0.163 29.567 29.700 0.050 0.000 0.774 46 E HN 0.263 nan 8.360 nan 0.000 0.506 47 L N 1.319 122.561 121.223 0.032 0.000 2.313 47 L HA -0.067 4.273 4.340 0.000 0.000 0.214 47 L C 1.339 178.212 176.870 0.006 0.000 1.119 47 L CA 1.352 56.203 54.840 0.019 0.000 0.809 47 L CB -0.085 41.982 42.059 0.013 0.000 0.933 47 L HN -0.128 nan 8.230 nan 0.000 0.449 48 D N -0.462 119.942 120.400 0.007 0.000 2.144 48 D HA -0.198 4.442 4.640 0.000 0.000 0.200 48 D C 2.002 178.305 176.300 0.005 0.000 0.978 48 D CA 0.921 54.923 54.000 0.004 0.000 0.833 48 D CB 0.079 40.881 40.800 0.003 0.000 0.961 48 D HN 0.331 nan 8.370 nan 0.000 0.470 49 K N 0.573 120.979 120.400 0.010 0.000 2.103 49 K HA -0.001 4.319 4.320 0.000 0.000 0.204 49 K C 1.937 178.543 176.600 0.011 0.000 1.052 49 K CA 0.881 57.175 56.287 0.011 0.000 0.945 49 K CB 0.136 32.645 32.500 0.016 0.000 0.722 49 K HN -0.002 nan 8.250 nan 0.000 0.443 50 A N 1.509 124.336 122.820 0.012 0.000 1.854 50 A HA -0.077 4.243 4.320 0.000 0.000 0.214 50 A C 1.993 179.567 177.584 -0.016 0.000 1.192 50 A CA 0.966 53.004 52.037 0.002 0.000 0.611 50 A CB -0.339 18.657 19.000 -0.007 0.000 0.832 50 A HN 0.214 nan 8.150 nan 0.000 0.442 51 I N -1.377 119.181 120.570 -0.020 0.000 2.286 51 I HA -0.013 4.158 4.170 0.000 0.000 0.245 51 I C 2.167 178.280 176.117 -0.007 0.000 1.104 51 I CA 1.867 63.156 61.300 -0.018 0.000 1.397 51 I CB -1.540 36.450 38.000 -0.016 0.000 1.072 51 I HN 0.563 nan 8.210 nan 0.000 0.417 52 G N 0.799 109.597 108.800 -0.004 0.000 2.352 52 G HA2 -0.236 3.724 3.960 0.000 0.000 0.204 52 G HA3 -0.236 3.724 3.960 0.000 0.000 0.204 52 G C 0.743 175.643 174.900 -0.001 0.000 1.004 52 G CA 0.314 45.413 45.100 -0.001 0.000 0.648 52 G HN 0.485 nan 8.290 nan 0.000 0.491 53 R N -0.121 120.378 120.500 -0.001 0.000 3.237 53 R HA 0.792 5.132 4.340 0.000 0.000 0.193 53 R C -0.211 176.088 176.300 -0.001 0.000 1.551 53 R CA -0.466 55.633 56.100 -0.001 0.000 0.855 53 R CB 0.150 30.449 30.300 -0.001 0.000 2.062 53 R HN 0.206 nan 8.270 nan 0.000 0.507 54 N N -0.828 117.871 118.700 -0.001 0.000 2.357 54 N HA 0.375 5.116 4.740 0.000 0.000 0.284 54 N C -1.227 174.282 175.510 -0.001 0.000 1.236 54 N CA -0.534 52.516 53.050 -0.001 0.000 0.774 54 N CB 2.088 40.574 38.487 -0.001 0.000 1.534 54 N HN 0.724 nan 8.380 nan 0.000 0.478 55 T N 0.840 115.393 114.554 -0.003 0.000 0.541 55 T HA -0.146 4.204 4.350 0.000 0.000 0.774 55 T C 1.025 175.723 174.700 -0.003 0.000 0.992 55 T CA -0.252 61.846 62.100 -0.004 0.000 4.077 55 T CB -0.319 68.548 68.868 -0.003 0.000 2.303 55 T HN 0.761 nan 8.240 nan 0.000 0.398 56 N N 1.159 119.856 118.700 -0.006 0.000 2.103 56 N HA -0.139 4.601 4.740 0.000 0.000 0.200 56 N C 1.521 177.024 175.510 -0.012 0.000 1.016 56 N CA 2.852 55.895 53.050 -0.012 0.000 0.890 56 N CB -0.453 38.026 38.487 -0.013 0.000 1.075 56 N HN 1.663 nan 8.380 nan 0.000 0.506 57 G N -2.603 106.196 108.800 -0.002 0.000 2.244 57 G HA2 -0.083 3.877 3.960 0.000 0.000 0.163 57 G HA3 -0.083 3.877 3.960 0.000 0.000 0.163 57 G C -0.870 174.043 174.900 0.022 0.000 1.064 57 G CA -0.225 44.880 45.100 0.008 0.000 0.757 57 G HN 0.246 nan 8.290 nan 0.000 0.484 58 V N 2.320 122.246 119.914 0.020 0.000 2.385 58 V HA 0.658 4.778 4.120 0.000 0.000 0.269 58 V C 0.825 176.933 176.094 0.024 0.000 1.043 58 V CA -0.230 62.087 62.300 0.029 0.000 0.906 58 V CB 0.817 32.653 31.823 0.022 0.000 0.995 58 V HN 0.557 nan 8.190 nan 0.000 0.467 59 I N 2.130 122.718 120.570 0.031 0.000 2.910 59 I HA 0.771 4.941 4.170 0.000 0.000 0.310 59 I C 0.555 176.688 176.117 0.027 0.000 1.043 59 I CA -0.687 60.627 61.300 0.024 0.000 1.053 59 I CB 2.192 40.206 38.000 0.023 0.000 1.242 59 I HN 0.573 nan 8.210 nan 0.000 0.452 60 T N -0.447 114.119 114.554 0.020 0.000 2.856 60 T HA 0.176 4.526 4.350 0.000 0.000 0.306 60 T C 0.770 175.486 174.700 0.027 0.000 1.062 60 T CA -0.345 61.766 62.100 0.019 0.000 1.083 60 T CB 1.210 70.084 68.868 0.011 0.000 0.984 60 T HN 0.871 nan 8.240 nan 0.000 0.542 61 K N 0.180 120.595 120.400 0.024 0.000 2.147 61 K HA -0.138 4.182 4.320 0.000 0.000 0.205 61 K C 1.362 177.983 176.600 0.034 0.000 1.049 61 K CA 1.601 57.907 56.287 0.033 0.000 0.936 61 K CB -0.098 32.413 32.500 0.019 0.000 0.722 61 K HN 0.602 nan 8.250 nan 0.000 0.446 62 D N 0.161 120.569 120.400 0.014 0.000 2.213 62 D HA -0.077 4.563 4.640 0.000 0.000 0.205 62 D C 1.423 177.739 176.300 0.026 0.000 0.961 62 D CA 0.814 54.816 54.000 0.004 0.000 0.853 62 D CB 0.119 40.912 40.800 -0.013 0.000 0.967 62 D HN 0.273 nan 8.370 nan 0.000 0.496 63 E N 0.484 120.700 120.200 0.028 0.000 2.150 63 E HA -0.081 4.269 4.350 0.000 0.000 0.193 63 E C 1.947 178.578 176.600 0.052 0.000 0.985 63 E CA 0.784 57.201 56.400 0.029 0.000 0.814 63 E CB 0.064 29.774 29.700 0.016 0.000 0.752 63 E HN 0.170 nan 8.360 nan 0.000 0.466 64 A N 1.110 123.975 122.820 0.076 0.000 1.968 64 A HA -0.189 4.131 4.320 0.000 0.000 0.217 64 A C 1.850 179.564 177.584 0.218 0.000 1.169 64 A CA 1.084 53.196 52.037 0.124 0.000 0.638 64 A CB -0.214 18.860 19.000 0.123 0.000 0.812 64 A HN 0.140 nan 8.150 nan 0.000 0.446 65 E N -0.311 120.008 120.200 0.198 0.000 2.051 65 E HA -0.189 4.161 4.350 0.000 0.000 0.192 65 E C 2.085 178.843 176.600 0.264 0.000 0.991 65 E CA 1.251 57.807 56.400 0.260 0.000 0.799 65 E CB -0.117 29.605 29.700 0.036 0.000 0.748 65 E HN 0.573 nan 8.360 nan 0.000 0.449 66 K N 0.978 121.463 120.400 0.141 0.000 2.026 66 K HA -0.149 4.171 4.320 0.000 0.000 0.208 66 K C 2.270 178.941 176.600 0.117 0.000 1.048 66 K CA 0.799 57.148 56.287 0.103 0.000 0.929 66 K CB -0.172 32.358 32.500 0.050 0.000 0.713 66 K HN 0.138 nan 8.250 nan 0.000 0.439 67 L N 0.647 121.936 121.223 0.110 0.000 2.013 67 L HA -0.230 4.110 4.340 0.000 0.000 0.212 67 L C 2.423 179.411 176.870 0.198 0.000 1.073 67 L CA 1.721 56.607 54.840 0.077 0.000 0.753 67 L CB -0.463 41.594 42.059 -0.003 0.000 0.890 67 L HN 0.246 nan 8.230 nan 0.000 0.432 68 F N -0.014 120.035 119.950 0.166 0.000 2.102 68 F HA -0.275 4.252 4.527 0.000 0.000 0.298 68 F C 2.550 178.508 175.800 0.264 0.000 1.105 68 F CA 1.862 60.017 58.000 0.260 0.000 1.239 68 F CB -0.723 38.438 39.000 0.268 0.000 0.991 68 F HN 0.086 nan 8.300 nan 0.000 0.474 69 C N 0.568 119.925 119.300 0.096 0.000 2.435 69 C HA -0.151 4.309 4.460 0.000 0.000 0.279 69 C C 2.713 177.677 174.990 -0.043 0.000 1.321 69 C CA 1.206 60.198 59.018 -0.043 0.000 1.752 69 C CB -1.248 26.547 27.740 0.091 0.000 1.959 69 C HN 0.576 nan 8.230 nan 0.000 0.500 70 Q N 0.261 120.069 119.800 0.012 0.000 2.167 70 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 70 Q C 1.502 177.495 176.000 -0.012 0.000 0.970 70 Q CA 1.370 57.178 55.803 0.008 0.000 0.855 70 Q CB -0.128 28.627 28.738 0.027 0.000 0.911 70 Q HN 0.652 nan 8.270 nan 0.000 0.438 71 D N -0.363 120.033 120.400 -0.007 0.000 2.194 71 D HA -0.074 4.566 4.640 0.000 0.000 0.204 71 D C 1.932 178.176 176.300 -0.093 0.000 0.964 71 D CA 0.594 54.548 54.000 -0.077 0.000 0.846 71 D CB 0.037 40.806 40.800 -0.052 0.000 0.962 71 D HN 0.022 nan 8.370 nan 0.000 0.490 72 V N 1.594 121.498 119.914 -0.017 0.000 2.343 72 V HA -0.224 3.896 4.120 0.000 0.000 0.247 72 V C 1.780 177.872 176.094 -0.004 0.000 1.051 72 V CA 1.713 64.031 62.300 0.029 0.000 1.036 72 V CB -0.428 31.270 31.823 -0.208 0.000 0.654 72 V HN 0.052 nan 8.190 nan 0.000 0.451 73 D N 0.607 120.987 120.400 -0.033 0.000 2.123 73 D HA -0.143 4.497 4.640 0.000 0.000 0.196 73 D C 2.221 178.494 176.300 -0.045 0.000 0.992 73 D CA 1.720 55.705 54.000 -0.025 0.000 0.833 73 D CB -0.440 40.350 40.800 -0.017 0.000 0.954 73 D HN 0.442 nan 8.370 nan 0.000 0.455 74 A N 0.876 123.657 122.820 -0.066 0.000 1.902 74 A HA -0.036 4.284 4.320 0.000 0.000 0.217 74 A C 2.302 179.816 177.584 -0.116 0.000 1.181 74 A CA 2.228 54.210 52.037 -0.092 0.000 0.623 74 A CB -0.789 18.143 19.000 -0.114 0.000 0.818 74 A HN 0.235 nan 8.150 nan 0.000 0.443 75 A N -0.490 122.255 122.820 -0.125 0.000 1.883 75 A HA -0.037 4.283 4.320 0.000 0.000 0.217 75 A C 2.246 179.756 177.584 -0.124 0.000 1.186 75 A CA 1.920 53.891 52.037 -0.110 0.000 0.624 75 A CB -1.025 17.974 19.000 -0.002 0.000 0.822 75 A HN 0.412 nan 8.150 nan 0.000 0.444 76 V N -0.016 119.833 119.914 -0.109 0.000 2.295 76 V HA -0.272 3.848 4.120 0.000 0.000 0.246 76 V C 2.652 178.635 176.094 -0.184 0.000 1.049 76 V CA 2.249 64.437 62.300 -0.186 0.000 1.024 76 V CB -0.844 30.942 31.823 -0.062 0.000 0.648 76 V HN 0.510 nan 8.190 nan 0.000 0.447 77 R N 0.063 120.499 120.500 -0.107 0.000 2.081 77 R HA -0.125 4.215 4.340 0.000 0.000 0.235 77 R C 2.481 178.723 176.300 -0.097 0.000 1.131 77 R CA 1.547 57.597 56.100 -0.084 0.000 0.960 77 R CB -0.874 29.392 30.300 -0.057 0.000 0.856 77 R HN 0.605 nan 8.270 nan 0.000 0.436 78 G N 1.098 109.833 108.800 -0.108 0.000 2.418 78 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 78 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 78 G C 1.458 176.288 174.900 -0.117 0.000 1.158 78 G CA 0.548 45.587 45.100 -0.102 0.000 0.771 78 G HN 0.164 nan 8.290 nan 0.000 0.545 79 I N 0.282 120.746 120.570 -0.177 0.000 2.179 79 I HA -0.137 4.033 4.170 0.000 0.000 0.242 79 I C 2.652 178.662 176.117 -0.179 0.000 1.088 79 I CA 0.854 62.019 61.300 -0.226 0.000 1.357 79 I CB -0.146 37.575 38.000 -0.465 0.000 1.051 79 I HN 0.115 nan 8.210 nan 0.000 0.409 80 L N -0.166 120.949 121.223 -0.180 0.000 2.217 80 L HA -0.126 4.214 4.340 0.000 0.000 0.211 80 L C 2.627 179.473 176.870 -0.041 0.000 1.107 80 L CA 0.885 55.677 54.840 -0.080 0.000 0.783 80 L CB -0.433 41.596 42.059 -0.050 0.000 0.919 80 L HN 0.161 nan 8.230 nan 0.000 0.442 81 R N 0.095 120.563 120.500 -0.052 0.000 2.148 81 R HA -0.049 4.291 4.340 0.000 0.000 0.223 81 R C 1.048 177.331 176.300 -0.029 0.000 1.088 81 R CA 0.222 56.302 56.100 -0.035 0.000 0.985 81 R CB 0.092 30.369 30.300 -0.040 0.000 0.880 81 R HN 0.227 nan 8.270 nan 0.000 0.451 82 N N 0.262 118.940 118.700 -0.037 0.000 2.475 82 N HA -0.018 4.722 4.740 0.000 0.000 0.267 82 N C 0.238 175.743 175.510 -0.009 0.000 1.169 82 N CA 0.374 53.409 53.050 -0.025 0.000 0.947 82 N CB 1.653 40.121 38.487 -0.031 0.000 1.061 82 N HN 0.218 nan 8.380 nan 0.000 0.466 83 A N 4.598 127.416 122.820 -0.004 0.000 2.014 83 A HA -0.076 4.244 4.320 0.000 0.000 0.218 83 A C 1.774 179.364 177.584 0.010 0.000 1.163 83 A CA 1.172 53.212 52.037 0.004 0.000 0.652 83 A CB 0.027 19.028 19.000 0.002 0.000 0.808 83 A HN 0.766 nan 8.150 nan 0.000 0.449 84 K N -0.781 119.625 120.400 0.010 0.000 2.361 84 K HA 0.290 4.610 4.320 0.000 0.000 0.196 84 K C 1.304 177.920 176.600 0.027 0.000 1.039 84 K CA 0.390 56.687 56.287 0.017 0.000 1.001 84 K CB 0.073 32.581 32.500 0.015 0.000 0.795 84 K HN 0.408 nan 8.250 nan 0.000 0.495 85 L N 0.356 121.594 121.223 0.025 0.000 2.388 85 L HA 0.078 4.418 4.340 0.000 0.000 0.209 85 L C 2.399 179.312 176.870 0.073 0.000 1.061 85 L CA 0.255 55.118 54.840 0.039 0.000 0.834 85 L CB -0.160 41.902 42.059 0.006 0.000 1.029 85 L HN 0.035 nan 8.230 nan 0.000 0.473 86 K N 1.212 121.643 120.400 0.051 0.000 2.020 86 K HA -0.196 4.124 4.320 0.000 0.000 0.212 86 K C -0.589 176.087 176.600 0.126 0.000 1.050 86 K CA 1.857 58.197 56.287 0.089 0.000 0.929 86 K CB -0.816 31.714 32.500 0.049 0.000 0.714 86 K HN 0.138 nan 8.250 nan 0.000 0.443 87 P HA -0.116 nan 4.420 nan 0.000 0.218 87 P C 1.420 178.768 177.300 0.081 0.000 1.149 87 P CA 0.909 64.050 63.100 0.070 0.000 0.817 87 P CB 0.084 31.809 31.700 0.043 0.000 0.785 88 V N -1.412 118.559 119.914 0.095 0.000 2.307 88 V HA -0.250 3.870 4.120 0.000 0.000 0.245 88 V C 2.310 178.492 176.094 0.148 0.000 1.045 88 V CA 1.635 63.995 62.300 0.100 0.000 1.024 88 V CB -1.411 30.465 31.823 0.089 0.000 0.651 88 V HN 0.021 nan 8.190 nan 0.000 0.449 89 Y N 1.412 121.742 120.300 0.051 0.000 2.181 89 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 89 Y C 2.345 178.281 175.900 0.059 0.000 1.146 89 Y CA 2.036 60.173 58.100 0.062 0.000 1.164 89 Y CB -0.300 38.190 38.460 0.050 0.000 0.982 89 Y HN 0.291 nan 8.280 nan 0.000 0.515 90 D N -0.908 119.571 120.400 0.132 0.000 2.263 90 D HA -0.139 4.501 4.640 0.000 0.000 0.208 90 D C 2.283 178.581 176.300 -0.003 0.000 0.971 90 D CA 1.470 55.498 54.000 0.047 0.000 0.867 90 D CB -0.296 40.559 40.800 0.093 0.000 0.929 90 D HN 0.494 nan 8.370 nan 0.000 0.492 91 S N -0.799 114.913 115.700 0.020 0.000 2.527 91 S HA 0.056 4.526 4.470 0.000 0.000 0.222 91 S C 0.970 175.597 174.600 0.045 0.000 0.985 91 S CA -0.206 58.016 58.200 0.036 0.000 0.921 91 S CB -0.022 63.210 63.200 0.053 0.000 0.772 91 S HN 0.074 nan 8.310 nan 0.000 0.529 92 L N 3.372 124.587 121.223 -0.012 0.000 2.375 92 L HA 0.361 4.701 4.340 0.000 0.000 0.271 92 L C 0.344 177.147 176.870 -0.111 0.000 1.107 92 L CA -0.832 53.994 54.840 -0.024 0.000 0.806 92 L CB 0.600 42.631 42.059 -0.046 0.000 1.146 92 L HN 0.369 nan 8.230 nan 0.000 0.447 93 D N 0.474 120.816 120.400 -0.097 0.000 2.354 93 D HA 0.013 4.654 4.640 0.000 0.000 0.247 93 D C 0.806 177.010 176.300 -0.160 0.000 1.138 93 D CA -0.565 53.363 54.000 -0.120 0.000 0.958 93 D CB 1.349 42.081 40.800 -0.114 0.000 1.144 93 D HN 0.476 nan 8.370 nan 0.000 0.458 94 C N 0.727 119.956 119.300 -0.118 0.000 2.410 94 C HA -0.106 4.354 4.460 0.000 0.000 0.281 94 C C 2.767 177.683 174.990 -0.123 0.000 1.318 94 C CA 0.175 59.144 59.018 -0.081 0.000 1.776 94 C CB -0.927 26.820 27.740 0.012 0.000 1.942 94 C HN 0.539 nan 8.230 nan 0.000 0.508 95 V N 0.676 120.430 119.914 -0.267 0.000 2.307 95 V HA -0.196 3.924 4.120 0.000 0.000 0.245 95 V C 2.479 178.247 176.094 -0.543 0.000 1.045 95 V CA 1.817 63.736 62.300 -0.635 0.000 1.024 95 V CB -0.593 30.750 31.823 -0.800 0.000 0.651 95 V HN 0.512 nan 8.190 nan 0.000 0.449 96 R N -0.484 119.798 120.500 -0.363 0.000 2.193 96 R HA 0.038 4.378 4.340 0.000 0.000 0.213 96 R C 2.481 178.730 176.300 -0.086 0.000 1.055 96 R CA 0.514 56.470 56.100 -0.239 0.000 0.995 96 R CB -0.214 30.020 30.300 -0.110 0.000 0.893 96 R HN 0.483 nan 8.270 nan 0.000 0.459 97 R N 0.421 120.854 120.500 -0.112 0.000 2.081 97 R HA -0.113 4.227 4.340 0.000 0.000 0.235 97 R C 2.740 179.106 176.300 0.109 0.000 1.131 97 R CA 1.603 57.686 56.100 -0.028 0.000 0.960 97 R CB -0.804 29.367 30.300 -0.215 0.000 0.856 97 R HN 0.427 nan 8.270 nan 0.000 0.436 98 C N 0.945 120.250 119.300 0.008 0.000 2.413 98 C HA 0.088 4.548 4.460 0.000 0.000 0.277 98 C C 2.876 177.841 174.990 -0.041 0.000 1.265 98 C CA 1.528 60.570 59.018 0.040 0.000 1.752 98 C CB -1.063 26.741 27.740 0.107 0.000 1.998 98 C HN 0.523 nan 8.230 nan 0.000 0.489 99 A N -0.466 122.224 122.820 -0.216 0.000 1.930 99 A HA 0.061 4.381 4.320 0.000 0.000 0.217 99 A C 2.219 179.713 177.584 -0.151 0.000 1.175 99 A CA 1.773 53.570 52.037 -0.399 0.000 0.627 99 A CB -0.595 17.710 19.000 -1.157 0.000 0.815 99 A HN 0.713 nan 8.150 nan 0.000 0.443 100 L N -0.273 121.009 121.223 0.098 0.000 2.093 100 L HA -0.034 4.306 4.340 0.000 0.000 0.208 100 L C 2.196 179.157 176.870 0.151 0.000 1.085 100 L CA 1.392 56.388 54.840 0.261 0.000 0.755 100 L CB -0.279 42.004 42.059 0.373 0.000 0.904 100 L HN 0.429 nan 8.230 nan 0.000 0.435 101 I N -0.515 120.150 120.570 0.158 0.000 2.179 101 I HA -0.300 3.870 4.170 0.000 0.000 0.242 101 I C 2.354 178.582 176.117 0.185 0.000 1.088 101 I CA 1.277 62.678 61.300 0.169 0.000 1.357 101 I CB -0.625 37.478 38.000 0.173 0.000 1.051 101 I HN 0.403 nan 8.210 nan 0.000 0.409 102 N N 1.425 120.170 118.700 0.075 0.000 2.060 102 N HA -0.240 4.500 4.740 0.000 0.000 0.195 102 N C 1.921 177.489 175.510 0.096 0.000 1.028 102 N CA 1.973 55.051 53.050 0.047 0.000 0.861 102 N CB -0.148 38.347 38.487 0.012 0.000 1.029 102 N HN 0.304 nan 8.380 nan 0.000 0.428 103 M N -0.269 119.344 119.600 0.023 0.000 2.159 103 M HA -0.111 4.369 4.480 0.000 0.000 0.263 103 M C 2.165 178.435 176.300 -0.050 0.000 1.063 103 M CA 0.910 56.142 55.300 -0.114 0.000 1.110 103 M CB -0.027 32.421 32.600 -0.254 0.000 1.374 103 M HN -0.042 nan 8.290 nan 0.000 0.411 104 V N -0.440 119.499 119.914 0.042 0.000 2.453 104 V HA -0.224 3.896 4.120 0.000 0.000 0.247 104 V C 1.993 178.124 176.094 0.061 0.000 1.048 104 V CA 1.695 64.015 62.300 0.032 0.000 1.049 104 V CB -0.690 31.146 31.823 0.022 0.000 0.672 104 V HN 0.313 nan 8.190 nan 0.000 0.457 105 F N 0.119 120.055 119.950 -0.023 0.000 2.192 105 F HA -0.267 4.260 4.527 0.000 0.000 0.301 105 F C 2.564 178.365 175.800 0.003 0.000 1.079 105 F CA 2.254 60.255 58.000 0.002 0.000 1.303 105 F CB 0.007 39.038 39.000 0.051 0.000 1.024 105 F HN 0.177 nan 8.300 nan 0.000 0.494 106 Q N 0.181 120.089 119.800 0.179 0.000 2.042 106 Q HA -0.114 4.226 4.340 0.000 0.000 0.194 106 Q C 2.057 178.083 176.000 0.044 0.000 0.978 106 Q CA 1.306 57.183 55.803 0.123 0.000 0.828 106 Q CB -0.012 28.822 28.738 0.160 0.000 0.901 106 Q HN 0.457 nan 8.270 nan 0.000 0.461 107 M N -1.378 118.222 119.600 -0.000 0.000 2.371 107 M HA 0.371 4.852 4.480 0.000 0.000 0.246 107 M C 0.430 176.716 176.300 -0.024 0.000 1.103 107 M CA 0.665 55.961 55.300 -0.007 0.000 1.010 107 M CB 0.910 33.504 32.600 -0.011 0.000 1.457 107 M HN 0.196 nan 8.290 nan 0.000 0.486 108 G N 2.123 110.898 108.800 -0.043 0.000 2.755 108 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 108 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 108 G C 0.013 174.886 174.900 -0.045 0.000 1.427 108 G CA 0.118 45.181 45.100 -0.062 0.000 0.873 108 G HN 0.627 nan 8.290 nan 0.000 0.580 109 E N -0.445 119.720 120.200 -0.058 0.000 2.086 109 E HA -0.244 4.106 4.350 0.000 0.000 0.205 109 E C 2.442 179.030 176.600 -0.020 0.000 1.027 109 E CA 2.557 58.929 56.400 -0.046 0.000 0.830 109 E CB -0.282 29.381 29.700 -0.062 0.000 0.751 109 E HN 0.669 nan 8.360 nan 0.000 0.456 110 T N -0.535 114.007 114.554 -0.021 0.000 2.867 110 T HA -0.049 4.301 4.350 0.000 0.000 0.268 110 T C 1.698 176.406 174.700 0.014 0.000 1.057 110 T CA 0.949 63.044 62.100 -0.008 0.000 1.136 110 T CB -0.387 68.471 68.868 -0.017 0.000 0.874 110 T HN 0.393 nan 8.240 nan 0.000 0.466 111 G N 1.167 109.980 108.800 0.022 0.000 2.402 111 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 111 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 111 G C 1.668 176.665 174.900 0.161 0.000 1.162 111 G CA 0.627 45.764 45.100 0.062 0.000 0.777 111 G HN 0.431 nan 8.290 nan 0.000 0.539 112 V N 1.639 121.628 119.914 0.125 0.000 2.343 112 V HA -0.101 4.019 4.120 0.000 0.000 0.247 112 V C 3.273 179.513 176.094 0.244 0.000 1.051 112 V CA 1.805 64.205 62.300 0.166 0.000 1.036 112 V CB -0.784 31.034 31.823 -0.009 0.000 0.654 112 V HN 0.442 nan 8.190 nan 0.000 0.451 113 A N 0.546 123.437 122.820 0.118 0.000 2.178 113 A HA -0.044 4.276 4.320 0.000 0.000 0.218 113 A C 2.255 179.885 177.584 0.078 0.000 1.157 113 A CA 1.506 53.593 52.037 0.082 0.000 0.689 113 A CB -0.856 18.165 19.000 0.034 0.000 0.787 113 A HN 0.556 nan 8.150 nan 0.000 0.465 114 G N -1.550 107.293 108.800 0.072 0.000 2.572 114 G HA2 0.053 4.013 3.960 0.000 0.000 0.216 114 G HA3 0.053 4.013 3.960 0.000 0.000 0.216 114 G C 0.495 175.324 174.900 -0.117 0.000 1.133 114 G CA 0.053 45.120 45.100 -0.055 0.000 0.791 114 G HN 0.429 nan 8.290 nan 0.000 0.538 115 F N 2.343 122.281 119.950 -0.021 0.000 2.783 115 F HA 0.202 4.729 4.527 0.000 0.000 0.338 115 F C 2.041 177.826 175.800 -0.025 0.000 1.178 115 F CA -0.138 57.852 58.000 -0.018 0.000 1.343 115 F CB -0.519 38.462 39.000 -0.032 0.000 1.496 115 F HN -0.079 nan 8.300 nan 0.000 0.583 116 T N -0.526 114.070 114.554 0.070 0.000 2.624 116 T HA -0.261 4.089 4.350 0.000 0.000 0.268 116 T C 2.036 176.757 174.700 0.036 0.000 1.041 116 T CA 1.850 63.974 62.100 0.040 0.000 1.159 116 T CB -0.112 68.760 68.868 0.006 0.000 0.863 116 T HN 0.349 nan 8.240 nan 0.000 0.434 117 N N 1.068 119.787 118.700 0.032 0.000 2.084 117 N HA -0.039 4.701 4.740 0.000 0.000 0.190 117 N C 2.185 177.709 175.510 0.022 0.000 1.030 117 N CA 1.232 54.294 53.050 0.020 0.000 0.849 117 N CB -0.586 37.911 38.487 0.017 0.000 1.012 117 N HN 0.306 nan 8.380 nan 0.000 0.423 118 S N 1.010 116.747 115.700 0.063 0.000 2.402 118 S HA 0.081 4.551 4.470 0.000 0.000 0.229 118 S C 2.146 176.720 174.600 -0.043 0.000 1.021 118 S CA 0.438 58.655 58.200 0.028 0.000 0.974 118 S CB -0.115 63.143 63.200 0.097 0.000 0.800 118 S HN 0.222 nan 8.310 nan 0.000 0.484 119 L N 1.004 122.224 121.223 -0.005 0.000 2.056 119 L HA -0.012 4.328 4.340 0.000 0.000 0.207 119 L C 2.717 179.568 176.870 -0.032 0.000 1.078 119 L CA 1.169 55.991 54.840 -0.030 0.000 0.749 119 L CB -0.387 41.684 42.059 0.020 0.000 0.901 119 L HN 0.222 nan 8.230 nan 0.000 0.433 120 R N 0.265 120.752 120.500 -0.022 0.000 2.096 120 R HA -0.157 4.183 4.340 0.000 0.000 0.235 120 R C 2.295 178.553 176.300 -0.070 0.000 1.127 120 R CA 1.442 57.521 56.100 -0.035 0.000 0.968 120 R CB -0.132 30.152 30.300 -0.026 0.000 0.861 120 R HN 0.263 nan 8.270 nan 0.000 0.440 121 M N 0.228 119.782 119.600 -0.077 0.000 2.229 121 M HA -0.137 4.343 4.480 0.000 0.000 0.264 121 M C 2.043 178.239 176.300 -0.173 0.000 1.063 121 M CA 1.416 56.645 55.300 -0.118 0.000 1.114 121 M CB -0.028 32.521 32.600 -0.085 0.000 1.387 121 M HN 0.195 nan 8.290 nan 0.000 0.420 122 L N -0.536 120.616 121.223 -0.118 0.000 2.156 122 L HA -0.183 4.157 4.340 0.000 0.000 0.208 122 L C 2.616 179.464 176.870 -0.037 0.000 1.095 122 L CA 1.123 55.938 54.840 -0.042 0.000 0.770 122 L CB -0.586 41.427 42.059 -0.075 0.000 0.914 122 L HN 0.397 nan 8.230 nan 0.000 0.439 123 Q N 0.353 120.121 119.800 -0.055 0.000 2.079 123 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 123 Q C 1.660 177.597 176.000 -0.106 0.000 0.974 123 Q CA 1.394 57.176 55.803 -0.034 0.000 0.840 123 Q CB 0.096 28.823 28.738 -0.019 0.000 0.898 123 Q HN 0.515 nan 8.270 nan 0.000 0.430 124 Q N 0.221 119.915 119.800 -0.177 0.000 2.253 124 Q HA 0.032 4.372 4.340 0.000 0.000 0.210 124 Q C -0.785 174.996 176.000 -0.365 0.000 0.907 124 Q CA -0.025 55.654 55.803 -0.206 0.000 0.948 124 Q CB 0.385 29.025 28.738 -0.163 0.000 1.033 124 Q HN 0.155 nan 8.270 nan 0.000 0.471 125 K N 0.541 120.574 120.400 -0.611 0.000 3.257 125 K HA -0.208 4.112 4.320 0.000 0.000 0.270 125 K C -0.398 175.416 176.600 -1.310 0.000 0.984 125 K CA 0.571 56.144 56.287 -1.190 0.000 0.739 125 K CB -1.069 31.141 32.500 -0.482 0.000 1.351 125 K HN 0.144 nan 8.250 nan 0.000 0.463 126 R N -0.002 119.791 120.500 -1.178 0.000 2.681 126 R HA 0.219 4.559 4.340 0.000 0.000 0.277 126 R C 0.215 176.283 176.300 -0.387 0.000 1.563 126 R CA -0.441 55.283 56.100 -0.626 0.000 1.673 126 R CB 0.058 30.154 30.300 -0.340 0.000 1.258 126 R HN 0.398 nan 8.270 nan 0.000 0.650 127 W N 0.597 121.893 121.300 -0.007 0.000 2.379 127 W HA -0.166 4.494 4.660 0.000 0.000 0.307 127 W C 1.805 178.332 176.519 0.013 0.000 1.200 127 W CA 0.917 58.265 57.345 0.006 0.000 1.297 127 W CB -0.034 29.443 29.460 0.028 0.000 1.140 127 W HN 0.396 nan 8.180 nan 0.000 0.507 128 D N 0.824 121.352 120.400 0.214 0.000 2.178 128 D HA -0.185 4.455 4.640 0.000 0.000 0.202 128 D C 1.402 177.747 176.300 0.074 0.000 0.974 128 D CA 1.497 55.577 54.000 0.132 0.000 0.841 128 D CB -1.029 39.830 40.800 0.097 0.000 0.953 128 D HN 0.339 nan 8.370 nan 0.000 0.478 129 E N 0.610 120.830 120.200 0.035 0.000 2.107 129 E HA 0.015 4.365 4.350 0.000 0.000 0.191 129 E C 2.208 178.818 176.600 0.016 0.000 0.982 129 E CA 0.967 57.372 56.400 0.008 0.000 0.809 129 E CB -0.102 29.582 29.700 -0.027 0.000 0.756 129 E HN 0.373 nan 8.360 nan 0.000 0.459 130 A N 1.372 124.204 122.820 0.021 0.000 1.969 130 A HA -0.005 4.315 4.320 0.000 0.000 0.218 130 A C 2.328 179.947 177.584 0.058 0.000 1.169 130 A CA 1.363 53.409 52.037 0.015 0.000 0.635 130 A CB -0.387 18.595 19.000 -0.030 0.000 0.810 130 A HN 0.271 nan 8.150 nan 0.000 0.445 131 A N -0.565 122.315 122.820 0.100 0.000 1.929 131 A HA 0.061 4.381 4.320 0.000 0.000 0.216 131 A C 2.137 179.765 177.584 0.072 0.000 1.176 131 A CA 1.630 53.743 52.037 0.127 0.000 0.628 131 A CB -0.680 18.409 19.000 0.147 0.000 0.816 131 A HN 0.351 nan 8.150 nan 0.000 0.444 132 V N 0.772 120.711 119.914 0.041 0.000 2.548 132 V HA -0.182 3.938 4.120 0.000 0.000 0.249 132 V C 2.413 178.505 176.094 -0.004 0.000 1.055 132 V CA 1.850 64.151 62.300 0.002 0.000 1.065 132 V CB -0.849 30.975 31.823 0.002 0.000 0.681 132 V HN 0.621 nan 8.190 nan 0.000 0.462 133 N N 0.534 119.251 118.700 0.029 0.000 2.080 133 N HA -0.075 4.666 4.740 0.000 0.000 0.189 133 N C 1.842 177.414 175.510 0.104 0.000 1.036 133 N CA 1.467 54.548 53.050 0.052 0.000 0.846 133 N CB -0.164 38.357 38.487 0.057 0.000 1.015 133 N HN 0.377 nan 8.380 nan 0.000 0.423 134 L N 0.958 122.271 121.223 0.150 0.000 2.187 134 L HA -0.131 4.209 4.340 0.000 0.000 0.213 134 L C 2.439 179.442 176.870 0.222 0.000 1.100 134 L CA 1.103 56.112 54.840 0.281 0.000 0.765 134 L CB -0.384 41.855 42.059 0.300 0.000 0.904 134 L HN 0.148 nan 8.230 nan 0.000 0.437 135 A N -0.214 122.585 122.820 -0.035 0.000 2.019 135 A HA -0.147 4.173 4.320 0.000 0.000 0.219 135 A C 1.603 178.883 177.584 -0.506 0.000 1.164 135 A CA 1.172 52.885 52.037 -0.541 0.000 0.644 135 A CB -0.232 18.461 19.000 -0.513 0.000 0.805 135 A HN 0.323 nan 8.150 nan 0.000 0.449 136 K N 1.194 121.507 120.400 -0.145 0.000 3.127 136 K HA 0.216 4.536 4.320 0.000 0.000 0.236 136 K C -0.430 176.211 176.600 0.068 0.000 1.271 136 K CA 0.144 56.398 56.287 -0.055 0.000 1.224 136 K CB 0.147 32.626 32.500 -0.035 0.000 1.482 136 K HN 0.518 nan 8.250 nan 0.000 0.435 137 S N -1.308 114.490 115.700 0.162 0.000 2.632 137 S HA 0.339 4.809 4.470 0.000 0.000 0.289 137 S C 0.793 175.560 174.600 0.278 0.000 1.115 137 S CA -1.090 57.271 58.200 0.268 0.000 0.889 137 S CB 2.343 65.861 63.200 0.531 0.000 1.116 137 S HN 0.351 nan 8.310 nan 0.000 0.486 138 R N -0.344 120.302 120.500 0.243 0.000 2.081 138 R HA -0.126 4.214 4.340 0.000 0.000 0.235 138 R C 1.909 178.383 176.300 0.290 0.000 1.131 138 R CA 1.978 58.206 56.100 0.214 0.000 0.960 138 R CB -0.496 29.897 30.300 0.156 0.000 0.856 138 R HN 0.846 nan 8.270 nan 0.000 0.436 139 W N 0.484 121.923 121.300 0.233 0.000 2.363 139 W HA -0.263 4.397 4.660 -0.000 0.000 0.296 139 W C 1.698 178.341 176.519 0.206 0.000 1.212 139 W CA 1.473 58.958 57.345 0.233 0.000 1.260 139 W CB -0.684 28.972 29.460 0.327 0.000 1.131 139 W HN 0.177 nan 8.180 nan 0.000 0.530 140 Y N 1.507 121.686 120.300 -0.202 0.000 2.224 140 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 140 Y C 2.135 177.877 175.900 -0.262 0.000 1.146 140 Y CA 2.643 60.476 58.100 -0.445 0.000 1.182 140 Y CB -0.778 37.571 38.460 -0.186 0.000 0.983 140 Y HN 0.066 nan 8.280 nan 0.000 0.524 141 N N -0.879 117.840 118.700 0.032 0.000 2.171 141 N HA -0.189 4.551 4.740 0.000 0.000 0.184 141 N C 1.787 177.254 175.510 -0.072 0.000 1.021 141 N CA 1.000 54.056 53.050 0.010 0.000 0.854 141 N CB -0.080 38.453 38.487 0.077 0.000 0.994 141 N HN 0.336 nan 8.380 nan 0.000 0.426 142 Q N 0.079 119.845 119.800 -0.056 0.000 2.020 142 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 142 Q C 0.509 176.451 176.000 -0.096 0.000 0.982 142 Q CA 1.339 57.120 55.803 -0.036 0.000 0.838 142 Q CB -0.334 28.426 28.738 0.037 0.000 0.899 142 Q HN 0.430 nan 8.270 nan 0.000 0.423 143 T N -1.588 112.847 114.554 -0.198 0.000 3.068 143 T HA 0.312 4.662 4.350 0.000 0.000 0.364 143 T C -2.329 172.111 174.700 -0.434 0.000 1.161 143 T CA -1.635 60.328 62.100 -0.229 0.000 1.155 143 T CB 1.851 70.648 68.868 -0.118 0.000 1.060 143 T HN -0.046 nan 8.240 nan 0.000 0.513 144 P HA -0.039 nan 4.420 nan 0.000 0.230 144 P C 0.927 177.961 177.300 -0.443 0.000 1.158 144 P CA 0.465 63.151 63.100 -0.690 0.000 0.769 144 P CB 0.273 31.654 31.700 -0.531 0.000 0.807 145 N N 0.985 119.519 118.700 -0.277 0.000 2.028 145 N HA -0.161 4.579 4.740 0.000 0.000 0.194 145 N C 2.011 177.433 175.510 -0.147 0.000 1.050 145 N CA 1.161 54.108 53.050 -0.171 0.000 0.848 145 N CB -0.789 37.635 38.487 -0.106 0.000 1.038 145 N HN 0.192 nan 8.380 nan 0.000 0.423 146 R N 0.883 121.311 120.500 -0.119 0.000 2.092 146 R HA 0.056 4.396 4.340 0.000 0.000 0.231 146 R C 2.170 178.461 176.300 -0.015 0.000 1.119 146 R CA 1.134 57.229 56.100 -0.009 0.000 0.970 146 R CB -0.132 30.224 30.300 0.094 0.000 0.864 146 R HN 0.227 nan 8.270 nan 0.000 0.440 147 A N 1.151 123.811 122.820 -0.267 0.000 1.898 147 A HA -0.121 4.199 4.320 0.000 0.000 0.216 147 A C 1.932 179.476 177.584 -0.067 0.000 1.181 147 A CA 1.113 52.916 52.037 -0.391 0.000 0.620 147 A CB -0.325 18.011 19.000 -1.105 0.000 0.819 147 A HN 0.136 nan 8.150 nan 0.000 0.442 148 K N -0.120 120.205 120.400 -0.125 0.000 2.063 148 K HA -0.122 4.198 4.320 0.000 0.000 0.208 148 K C 2.173 178.771 176.600 -0.004 0.000 1.048 148 K CA 1.544 57.831 56.287 -0.001 0.000 0.928 148 K CB -0.272 32.193 32.500 -0.058 0.000 0.713 148 K HN 0.508 nan 8.250 nan 0.000 0.442 149 R N 0.007 120.469 120.500 -0.065 0.000 2.090 149 R HA -0.027 4.313 4.340 0.000 0.000 0.228 149 R C 2.331 178.632 176.300 0.001 0.000 1.110 149 R CA 0.755 56.763 56.100 -0.153 0.000 0.973 149 R CB -0.215 29.860 30.300 -0.374 0.000 0.869 149 R HN -0.052 nan 8.270 nan 0.000 0.440 150 V N 1.327 121.311 119.914 0.117 0.000 2.427 150 V HA -0.216 3.904 4.120 0.000 0.000 0.248 150 V C 2.199 178.356 176.094 0.104 0.000 1.051 150 V CA 1.602 63.970 62.300 0.113 0.000 1.048 150 V CB -0.328 31.670 31.823 0.291 0.000 0.666 150 V HN 0.254 nan 8.190 nan 0.000 0.456 151 I N 0.057 120.779 120.570 0.254 0.000 2.202 151 I HA -0.222 3.948 4.170 0.000 0.000 0.242 151 I C 2.562 178.792 176.117 0.188 0.000 1.091 151 I CA 1.861 63.348 61.300 0.312 0.000 1.368 151 I CB -0.625 37.549 38.000 0.289 0.000 1.058 151 I HN 0.309 nan 8.210 nan 0.000 0.410 152 T N -0.105 114.502 114.554 0.089 0.000 2.759 152 T HA -0.187 4.163 4.350 0.000 0.000 0.269 152 T C 1.834 176.528 174.700 -0.009 0.000 1.042 152 T CA 2.042 64.160 62.100 0.031 0.000 1.140 152 T CB -0.484 68.372 68.868 -0.020 0.000 0.864 152 T HN 0.378 nan 8.240 nan 0.000 0.455 153 T N 1.526 116.049 114.554 -0.052 0.000 2.821 153 T HA 0.015 4.365 4.350 0.000 0.000 0.267 153 T C 1.521 176.091 174.700 -0.217 0.000 1.046 153 T CA 0.768 62.764 62.100 -0.173 0.000 1.139 153 T CB -0.406 68.332 68.868 -0.218 0.000 0.871 153 T HN 0.246 nan 8.240 nan 0.000 0.454 154 F N 1.832 121.739 119.950 -0.072 0.000 2.186 154 F HA 0.053 4.580 4.527 0.000 0.000 0.299 154 F C 2.885 178.616 175.800 -0.115 0.000 1.090 154 F CA 0.730 58.681 58.000 -0.082 0.000 1.307 154 F CB -0.950 38.078 39.000 0.048 0.000 1.019 154 F HN 0.089 nan 8.300 nan 0.000 0.489 155 R N 0.244 120.832 120.500 0.147 0.000 2.051 155 R HA -0.081 4.259 4.340 0.000 0.000 0.225 155 R C 2.218 178.475 176.300 -0.072 0.000 1.155 155 R CA 2.029 58.202 56.100 0.121 0.000 0.945 155 R CB -2.163 28.218 30.300 0.135 0.000 0.840 155 R HN 0.395 nan 8.270 nan 0.000 0.432 156 T N -3.494 111.004 114.554 -0.093 0.000 2.951 156 T HA 0.264 4.614 4.350 0.000 0.000 0.268 156 T C 1.824 176.371 174.700 -0.255 0.000 1.073 156 T CA 1.267 63.288 62.100 -0.130 0.000 1.134 156 T CB -0.181 68.642 68.868 -0.076 0.000 0.884 156 T HN 1.706 nan 8.240 nan 0.000 0.479 157 G N 0.737 109.330 108.800 -0.344 0.000 2.147 157 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 157 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 157 G C 0.117 174.784 174.900 -0.389 0.000 1.005 157 G CA 0.514 45.352 45.100 -0.437 0.000 0.713 157 G HN 0.952 nan 8.290 nan 0.000 0.515 158 T N -2.332 112.024 114.554 -0.331 0.000 2.864 158 T HA 0.544 4.894 4.350 0.000 0.000 0.289 158 T C 0.294 174.827 174.700 -0.278 0.000 1.082 158 T CA -0.218 61.702 62.100 -0.299 0.000 1.009 158 T CB 0.870 69.680 68.868 -0.097 0.000 1.234 158 T HN 0.297 nan 8.240 nan 0.000 0.526 159 W N 0.875 122.185 121.300 0.018 0.000 3.345 159 W HA 0.238 4.898 4.660 -0.000 0.000 0.282 159 W C 1.546 178.152 176.519 0.145 0.000 1.302 159 W CA -0.500 56.900 57.345 0.092 0.000 1.724 159 W CB 0.030 29.515 29.460 0.041 0.000 1.104 159 W HN 0.711 nan 8.180 nan 0.000 0.694 160 D N 1.143 121.670 120.400 0.212 0.000 2.172 160 D HA -0.208 4.432 4.640 0.000 0.000 0.196 160 D C 2.107 178.453 176.300 0.076 0.000 0.999 160 D CA 1.728 55.803 54.000 0.125 0.000 0.856 160 D CB -0.416 40.414 40.800 0.051 0.000 0.934 160 D HN 0.168 nan 8.370 nan 0.000 0.453 161 A N -1.128 121.699 122.820 0.011 0.000 2.258 161 A HA -0.061 4.259 4.320 0.000 0.000 0.206 161 A C 0.689 177.986 177.584 -0.478 0.000 1.222 161 A CA 0.564 52.462 52.037 -0.232 0.000 0.822 161 A CB -0.517 18.279 19.000 -0.339 0.000 0.804 161 A HN 0.328 nan 8.150 nan 0.000 0.483 162 Y N -1.453 118.886 120.300 0.064 0.000 2.438 162 Y HA 0.214 4.764 4.550 0.000 0.000 0.274 162 Y C 1.165 177.082 175.900 0.030 0.000 1.085 162 Y CA -0.545 57.584 58.100 0.049 0.000 1.199 162 Y CB 0.309 38.817 38.460 0.079 0.000 1.317 162 Y HN 0.003 nan 8.280 nan 0.000 0.545 163 K N 0.000 120.507 120.400 0.178 0.000 2.780 163 K HA 0.000 4.320 4.320 0.000 0.000 0.191 163 K CA 0.000 56.348 56.287 0.101 0.000 0.838 163 K CB 0.000 32.558 32.500 0.097 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543