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 1y1w_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 N N 1.103 119.804 118.700 0.002 0.000 3.294 3 N HA 0.698 5.438 4.740 -0.000 0.000 0.355 3 N C -0.805 174.715 175.510 0.017 0.000 1.497 3 N CA -0.228 52.831 53.050 0.014 0.000 0.707 3 N CB 1.476 39.980 38.487 0.030 0.000 1.732 3 N HN 0.255 nan 8.380 nan 0.000 0.640 4 T N 0.441 115.017 114.554 0.037 0.000 2.930 4 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 4 T C 0.633 175.385 174.700 0.087 0.000 1.052 4 T CA -0.446 61.686 62.100 0.052 0.000 1.017 4 T CB 1.406 70.306 68.868 0.054 0.000 1.137 4 T HN 0.267 nan 8.240 nan 0.000 0.511 5 L N 0.461 121.761 121.223 0.128 0.000 3.410 5 L HA 0.556 4.896 4.340 -0.000 0.000 0.309 5 L C -0.954 176.108 176.870 0.319 0.000 1.254 5 L CA -0.049 54.901 54.840 0.182 0.000 1.048 5 L CB 0.513 42.670 42.059 0.164 0.000 1.442 5 L HN 0.521 nan 8.230 nan 0.000 0.615 6 F N -0.217 119.778 119.950 0.076 0.000 2.728 6 F HA 0.433 4.960 4.527 0.000 0.000 0.315 6 F C -2.094 173.769 175.800 0.104 0.000 1.096 6 F CA -0.912 57.150 58.000 0.103 0.000 0.997 6 F CB 1.336 40.384 39.000 0.081 0.000 1.252 6 F HN -0.224 nan 8.300 nan 0.000 0.458 7 D N 3.898 123.887 120.400 -0.684 0.000 2.990 7 D HA 0.452 5.092 4.640 -0.000 0.000 0.227 7 D C -1.870 174.107 176.300 -0.538 0.000 1.249 7 D CA 0.179 53.950 54.000 -0.382 0.000 0.891 7 D CB 2.515 43.204 40.800 -0.184 0.000 1.647 7 D HN 0.707 nan 8.370 nan 0.000 0.530 8 D N 1.656 121.932 120.400 -0.207 0.000 2.913 8 D HA 0.285 4.925 4.640 -0.000 0.000 0.293 8 D C -1.257 175.040 176.300 -0.004 0.000 1.238 8 D CA -0.343 53.536 54.000 -0.201 0.000 0.738 8 D CB 1.407 41.982 40.800 -0.374 0.000 1.254 8 D HN 0.308 nan 8.370 nan 0.000 0.429 9 I N 1.204 121.658 120.570 -0.193 0.000 2.608 9 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 9 I C -0.893 175.135 176.117 -0.149 0.000 1.049 9 I CA -0.648 60.669 61.300 0.027 0.000 1.063 9 I CB 1.709 39.713 38.000 0.007 0.000 1.248 9 I HN 0.213 nan 8.210 nan 0.000 0.424 10 F N 1.969 121.957 119.950 0.063 0.000 2.640 10 F HA 0.564 5.091 4.527 0.000 0.000 0.324 10 F C -0.210 175.622 175.800 0.052 0.000 1.077 10 F CA -0.873 57.162 58.000 0.059 0.000 0.965 10 F CB 1.471 40.509 39.000 0.064 0.000 1.351 10 F HN 0.296 nan 8.300 nan 0.000 0.487 11 Q N 0.868 120.819 119.800 0.252 0.000 2.310 11 Q HA 0.573 4.913 4.340 -0.000 0.000 0.270 11 Q C -1.649 174.429 176.000 0.130 0.000 1.025 11 Q CA -0.740 55.153 55.803 0.150 0.000 0.772 11 Q CB 2.074 30.869 28.738 0.094 0.000 1.253 11 Q HN 0.564 nan 8.270 nan 0.000 0.450 12 V N 4.084 124.059 119.914 0.102 0.000 2.416 12 V HA -0.066 4.054 4.120 -0.000 0.000 0.267 12 V C 1.444 177.573 176.094 0.059 0.000 1.007 12 V CA 1.063 63.408 62.300 0.076 0.000 1.102 12 V CB 0.054 31.915 31.823 0.063 0.000 1.035 12 V HN 0.973 nan 8.190 nan 0.000 0.473 13 S N 3.034 118.768 115.700 0.057 0.000 2.383 13 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 13 S C 0.581 175.202 174.600 0.035 0.000 1.026 13 S CA 0.892 59.119 58.200 0.044 0.000 0.981 13 S CB 0.208 63.434 63.200 0.043 0.000 0.818 13 S HN 0.849 nan 8.310 nan 0.000 0.472 14 E N -1.090 119.131 120.200 0.035 0.000 2.401 14 E HA 0.469 4.819 4.350 -0.000 0.000 0.283 14 E C -2.190 174.430 176.600 0.034 0.000 1.053 14 E CA -0.627 55.791 56.400 0.030 0.000 0.842 14 E CB 1.883 31.599 29.700 0.026 0.000 1.222 14 E HN 0.068 nan 8.360 nan 0.000 0.429 15 V N 2.363 122.296 119.914 0.032 0.000 2.581 15 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 15 V C -0.829 175.288 176.094 0.037 0.000 1.041 15 V CA -0.420 61.903 62.300 0.039 0.000 0.907 15 V CB 1.818 33.663 31.823 0.035 0.000 0.994 15 V HN 0.707 nan 8.190 nan 0.000 0.442 16 D N 5.256 125.684 120.400 0.047 0.000 2.620 16 D HA 0.514 5.154 4.640 -0.000 0.000 0.252 16 D C -2.804 173.532 176.300 0.059 0.000 1.207 16 D CA -1.459 52.567 54.000 0.043 0.000 0.884 16 D CB 2.794 43.615 40.800 0.034 0.000 1.262 16 D HN 0.321 nan 8.370 nan 0.000 0.552 17 P HA 0.310 nan 4.420 nan 0.000 0.224 17 P C 0.013 177.321 177.300 0.014 0.000 1.784 17 P CA -0.533 62.606 63.100 0.065 0.000 1.198 17 P CB 0.994 32.729 31.700 0.059 0.000 1.654 18 G N 3.702 112.475 108.800 -0.044 0.000 3.343 18 G HA2 0.092 4.052 3.960 -0.000 0.000 0.264 18 G HA3 0.092 4.052 3.960 -0.000 0.000 0.264 18 G C 0.563 175.312 174.900 -0.252 0.000 0.884 18 G CA -0.408 44.604 45.100 -0.147 0.000 1.916 18 G HN 0.315 nan 8.290 nan 0.000 0.618 19 R N -0.367 120.070 120.500 -0.104 0.000 3.527 19 R HA -0.164 4.176 4.340 -0.000 0.000 0.288 19 R C -0.975 175.363 176.300 0.064 0.000 1.146 19 R CA 0.655 56.720 56.100 -0.059 0.000 0.778 19 R CB -2.574 27.658 30.300 -0.114 0.000 1.289 19 R HN 0.746 nan 8.270 nan 0.000 0.454 20 Y N 0.217 120.525 120.300 0.013 0.000 2.658 20 Y HA 0.174 4.724 4.550 -0.000 0.000 0.362 20 Y C 1.223 177.131 175.900 0.014 0.000 1.017 20 Y CA -1.003 57.106 58.100 0.015 0.000 1.134 20 Y CB 0.681 39.154 38.460 0.021 0.000 1.144 20 Y HN -0.037 nan 8.280 nan 0.000 0.655 21 N N 1.229 120.023 118.700 0.156 0.000 2.202 21 N HA -0.237 4.503 4.740 -0.000 0.000 0.197 21 N C 0.893 176.435 175.510 0.054 0.000 0.995 21 N CA 1.702 54.801 53.050 0.081 0.000 0.894 21 N CB 0.110 38.629 38.487 0.054 0.000 1.010 21 N HN 0.561 nan 8.380 nan 0.000 0.453 22 K N -0.369 120.053 120.400 0.036 0.000 2.374 22 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 22 K C -0.540 176.061 176.600 0.002 0.000 1.040 22 K CA 0.024 56.313 56.287 0.003 0.000 1.085 22 K CB 1.666 34.150 32.500 -0.027 0.000 0.873 22 K HN -0.134 nan 8.250 nan 0.000 0.539 23 V N 1.071 121.002 119.914 0.028 0.000 2.817 23 V HA 0.201 4.321 4.120 -0.000 0.000 0.303 23 V C -1.146 175.035 176.094 0.146 0.000 1.151 23 V CA -0.954 61.377 62.300 0.051 0.000 0.929 23 V CB 2.006 33.809 31.823 -0.033 0.000 1.030 23 V HN 0.137 nan 8.190 nan 0.000 0.427 24 C N 4.125 123.505 119.300 0.134 0.000 2.507 24 C HA 0.685 5.145 4.460 -0.000 0.000 0.319 24 C C 0.317 175.384 174.990 0.129 0.000 1.208 24 C CA -0.891 58.210 59.018 0.139 0.000 1.619 24 C CB 1.637 29.436 27.740 0.099 0.000 2.230 24 C HN 0.990 nan 8.230 nan 0.000 0.492 25 R N 1.912 122.486 120.500 0.122 0.000 2.490 25 R HA 0.729 5.069 4.340 -0.000 0.000 0.278 25 R C -1.161 175.182 176.300 0.071 0.000 1.069 25 R CA -0.078 56.081 56.100 0.099 0.000 1.080 25 R CB 0.461 30.819 30.300 0.097 0.000 1.030 25 R HN 0.779 nan 8.270 nan 0.000 0.491 26 I N 2.357 122.959 120.570 0.053 0.000 2.608 26 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 26 I C -0.824 175.300 176.117 0.010 0.000 1.049 26 I CA -0.752 60.570 61.300 0.037 0.000 1.063 26 I CB 2.451 40.478 38.000 0.044 0.000 1.248 26 I HN 0.674 nan 8.210 nan 0.000 0.424 27 E N 4.681 124.891 120.200 0.017 0.000 2.246 27 E HA 0.744 5.094 4.350 -0.000 0.000 0.266 27 E C -1.251 175.368 176.600 0.032 0.000 0.880 27 E CA -0.632 55.775 56.400 0.010 0.000 0.762 27 E CB 2.537 32.248 29.700 0.018 0.000 1.180 27 E HN 0.628 nan 8.360 nan 0.000 0.416 28 A N 1.763 124.608 122.820 0.042 0.000 2.569 28 A HA 0.926 5.246 4.320 -0.000 0.000 0.290 28 A C -1.308 176.394 177.584 0.196 0.000 1.136 28 A CA -0.488 51.616 52.037 0.113 0.000 0.710 28 A CB 1.623 20.703 19.000 0.133 0.000 1.303 28 A HN 0.606 nan 8.150 nan 0.000 0.413 29 A N -0.246 122.710 122.820 0.227 0.000 2.313 29 A HA 0.847 5.167 4.320 -0.000 0.000 0.323 29 A C 0.206 177.909 177.584 0.199 0.000 1.133 29 A CA -0.000 52.163 52.037 0.211 0.000 0.847 29 A CB 1.078 20.139 19.000 0.102 0.000 1.308 29 A HN 1.723 nan 8.150 nan 0.000 0.475 30 S N -0.884 114.824 115.700 0.014 0.000 2.578 30 S HA 0.465 4.935 4.470 -0.000 0.000 0.283 30 S C 0.053 174.551 174.600 -0.170 0.000 1.195 30 S CA -0.221 57.805 58.200 -0.290 0.000 1.050 30 S CB 0.586 63.601 63.200 -0.309 0.000 1.012 30 S HN 0.605 nan 8.310 nan 0.000 0.511 31 T N 4.722 119.146 114.554 -0.217 0.000 3.389 31 T HA 0.380 4.730 4.350 -0.000 0.000 0.238 31 T C 0.079 174.708 174.700 -0.118 0.000 1.178 31 T CA -0.251 61.778 62.100 -0.119 0.000 1.117 31 T CB -0.437 68.376 68.868 -0.092 0.000 1.177 31 T HN 0.745 nan 8.240 nan 0.000 0.653 32 T N -0.057 114.435 114.554 -0.104 0.000 3.295 32 T HA 0.098 4.448 4.350 -0.000 0.000 0.084 32 T C -0.771 173.905 174.700 -0.040 0.000 0.607 32 T CA -0.737 61.315 62.100 -0.080 0.000 0.578 32 T CB 0.184 68.988 68.868 -0.106 0.000 1.219 32 T HN 0.127 nan 8.240 nan 0.000 0.222 33 Q N 2.643 122.436 119.800 -0.011 0.000 2.313 33 Q HA 0.272 4.612 4.340 -0.000 0.000 0.266 33 Q C -0.213 175.800 176.000 0.022 0.000 0.989 33 Q CA 0.152 55.972 55.803 0.029 0.000 0.890 33 Q CB 0.364 29.161 28.738 0.099 0.000 1.200 33 Q HN 0.356 nan 8.270 nan 0.000 0.396 34 D N 2.552 122.963 120.400 0.020 0.000 2.346 34 D HA -0.070 4.570 4.640 -0.000 0.000 0.248 34 D C 0.382 176.700 176.300 0.029 0.000 1.173 34 D CA 0.569 54.581 54.000 0.019 0.000 0.878 34 D CB 0.437 41.246 40.800 0.015 0.000 0.919 34 D HN 0.597 nan 8.370 nan 0.000 0.513 35 Q N -0.440 119.383 119.800 0.040 0.000 2.388 35 Q HA 0.054 4.394 4.340 -0.000 0.000 0.204 35 Q C 1.050 177.075 176.000 0.041 0.000 0.946 35 Q CA 0.118 55.944 55.803 0.038 0.000 0.880 35 Q CB 0.288 29.052 28.738 0.044 0.000 0.997 35 Q HN 0.162 nan 8.270 nan 0.000 0.552 36 C N 3.850 123.190 119.300 0.066 0.000 2.709 36 C HA 0.126 4.586 4.460 -0.000 0.000 0.388 36 C C 0.023 175.107 174.990 0.156 0.000 1.307 36 C CA -0.115 58.967 59.018 0.105 0.000 1.466 36 C CB -1.593 26.251 27.740 0.174 0.000 2.218 36 C HN 0.160 nan 8.230 nan 0.000 0.599 37 K N 3.898 124.363 120.400 0.108 0.000 2.123 37 K HA 0.800 5.120 4.320 -0.000 0.000 0.248 37 K C -0.896 175.753 176.600 0.082 0.000 0.969 37 K CA -0.749 55.605 56.287 0.110 0.000 0.882 37 K CB 1.554 34.077 32.500 0.039 0.000 1.080 37 K HN 0.492 nan 8.250 nan 0.000 0.441 38 L N 0.242 121.493 121.223 0.046 0.000 2.455 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 38 L C -1.527 175.284 176.870 -0.100 0.000 0.968 38 L CA 0.066 54.846 54.840 -0.100 0.000 0.827 38 L CB 2.530 44.405 42.059 -0.306 0.000 1.317 38 L HN 0.613 nan 8.230 nan 0.000 0.407 39 T N 5.577 120.056 114.554 -0.125 0.000 2.906 39 T HA 0.674 5.024 4.350 -0.000 0.000 0.302 39 T C -1.399 173.258 174.700 -0.071 0.000 1.002 39 T CA -0.204 61.852 62.100 -0.073 0.000 0.988 39 T CB 0.997 69.834 68.868 -0.051 0.000 0.972 39 T HN 0.487 nan 8.240 nan 0.000 0.447 40 L N 2.992 124.185 121.223 -0.050 0.000 2.470 40 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 40 L C -1.178 175.705 176.870 0.021 0.000 0.964 40 L CA -0.492 54.331 54.840 -0.029 0.000 0.839 40 L CB 1.758 43.746 42.059 -0.118 0.000 1.276 40 L HN 0.425 nan 8.230 nan 0.000 0.403 41 D N 5.032 125.476 120.400 0.072 0.000 2.372 41 D HA 0.463 5.103 4.640 -0.000 0.000 0.243 41 D C -0.342 176.012 176.300 0.091 0.000 1.121 41 D CA 0.677 54.737 54.000 0.101 0.000 0.898 41 D CB 1.562 42.441 40.800 0.132 0.000 1.202 41 D HN 0.470 nan 8.370 nan 0.000 0.428 42 I N 1.402 122.058 120.570 0.143 0.000 2.841 42 I HA 0.036 4.206 4.170 -0.000 0.000 0.298 42 I C -0.226 176.044 176.117 0.256 0.000 1.304 42 I CA -0.808 60.648 61.300 0.259 0.000 1.019 42 I CB 2.520 40.714 38.000 0.323 0.000 1.282 42 I HN 0.154 nan 8.210 nan 0.000 0.432 43 N N 5.068 123.950 118.700 0.303 0.000 2.466 43 N HA 0.080 4.820 4.740 -0.000 0.000 0.263 43 N C -0.091 175.468 175.510 0.081 0.000 1.178 43 N CA 0.032 53.144 53.050 0.104 0.000 0.983 43 N CB 0.917 39.395 38.487 -0.016 0.000 1.331 43 N HN 0.352 nan 8.380 nan 0.000 0.500 44 V N 3.482 123.443 119.914 0.080 0.000 3.299 44 V HA 0.013 4.133 4.120 -0.000 0.000 0.369 44 V C 1.504 177.598 176.094 0.001 0.000 1.245 44 V CA 0.584 62.909 62.300 0.043 0.000 1.459 44 V CB -0.964 30.883 31.823 0.041 0.000 1.203 44 V HN 0.696 nan 8.190 nan 0.000 0.451 45 E N -0.063 120.129 120.200 -0.013 0.000 2.502 45 E HA 0.157 4.507 4.350 -0.000 0.000 0.206 45 E C 1.559 178.137 176.600 -0.037 0.000 0.821 45 E CA -0.011 56.374 56.400 -0.025 0.000 1.354 45 E CB 0.436 30.122 29.700 -0.023 0.000 1.336 45 E HN 0.573 nan 8.360 nan 0.000 0.675 46 L N 0.422 121.610 121.223 -0.058 0.000 2.585 46 L HA 0.344 4.684 4.340 -0.000 0.000 0.226 46 L C 0.031 176.899 176.870 -0.004 0.000 1.113 46 L CA 0.012 54.814 54.840 -0.065 0.000 0.876 46 L CB 0.574 42.554 42.059 -0.132 0.000 1.072 46 L HN 0.059 nan 8.230 nan 0.000 0.468 47 F N 1.572 121.403 119.950 -0.198 0.000 3.282 47 F HA 0.467 4.994 4.527 -0.000 0.000 0.398 47 F C -2.847 172.931 175.800 -0.038 0.000 1.205 47 F CA -2.065 55.851 58.000 -0.140 0.000 1.273 47 F CB 0.820 39.661 39.000 -0.265 0.000 2.153 47 F HN -0.220 nan 8.300 nan 0.000 0.680 48 P HA 0.335 nan 4.420 nan 0.000 0.269 48 P C -1.208 175.821 177.300 -0.451 0.000 1.209 48 P CA 0.013 62.938 63.100 -0.292 0.000 0.776 48 P CB 1.312 32.899 31.700 -0.188 0.000 0.876 49 V N 1.505 121.282 119.914 -0.229 0.000 2.752 49 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 49 V C -0.319 175.737 176.094 -0.062 0.000 1.133 49 V CA -0.704 61.496 62.300 -0.166 0.000 0.919 49 V CB 1.848 33.623 31.823 -0.079 0.000 1.026 49 V HN 0.683 nan 8.190 nan 0.000 0.429 50 A N 3.137 125.929 122.820 -0.048 0.000 2.330 50 A HA 0.990 5.310 4.320 -0.000 0.000 0.329 50 A C 0.416 178.001 177.584 0.002 0.000 1.135 50 A CA -0.123 51.903 52.037 -0.018 0.000 0.817 50 A CB 1.417 20.404 19.000 -0.022 0.000 1.269 50 A HN 1.846 nan 8.150 nan 0.000 0.469 51 A N 0.626 123.452 122.820 0.011 0.000 2.613 51 A HA 0.351 4.671 4.320 -0.000 0.000 0.230 51 A C 0.473 178.071 177.584 0.023 0.000 1.051 51 A CA 1.010 53.060 52.037 0.020 0.000 0.754 51 A CB -0.616 18.395 19.000 0.018 0.000 0.979 51 A HN 1.198 nan 8.150 nan 0.000 0.510 52 Q N 0.556 120.376 119.800 0.034 0.000 2.398 52 Q HA -0.152 4.188 4.340 -0.000 0.000 0.355 52 Q C -0.941 175.083 176.000 0.039 0.000 1.334 52 Q CA 1.169 56.995 55.803 0.038 0.000 0.993 52 Q CB -0.860 27.896 28.738 0.029 0.000 1.112 52 Q HN 0.837 nan 8.270 nan 0.000 0.305 53 D N -0.088 120.346 120.400 0.056 0.000 2.583 53 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 53 D C -0.534 175.820 176.300 0.090 0.000 1.209 53 D CA -0.369 53.667 54.000 0.060 0.000 0.848 53 D CB 1.578 42.409 40.800 0.052 0.000 1.431 53 D HN 0.277 nan 8.370 nan 0.000 0.436 54 S N 0.766 116.520 115.700 0.090 0.000 2.543 54 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 54 S C -0.041 174.647 174.600 0.147 0.000 1.125 54 S CA -0.735 57.529 58.200 0.108 0.000 1.098 54 S CB -0.238 63.007 63.200 0.074 0.000 1.063 54 S HN 0.250 nan 8.310 nan 0.000 0.493 55 L N 2.533 123.874 121.223 0.197 0.000 2.334 55 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 55 L C 0.076 177.102 176.870 0.261 0.000 1.036 55 L CA -0.600 54.379 54.840 0.232 0.000 0.807 55 L CB 1.708 43.905 42.059 0.230 0.000 1.231 55 L HN 0.451 nan 8.230 nan 0.000 0.438 56 T N 2.044 116.739 114.554 0.235 0.000 2.821 56 T HA 0.387 4.737 4.350 -0.000 0.000 0.307 56 T C -0.027 174.834 174.700 0.267 0.000 1.034 56 T CA -0.400 61.851 62.100 0.252 0.000 0.953 56 T CB 1.089 70.070 68.868 0.189 0.000 0.968 56 T HN 0.156 nan 8.240 nan 0.000 0.462 57 V N 4.071 124.177 119.914 0.320 0.000 2.686 57 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 57 V C 0.520 176.775 176.094 0.269 0.000 1.057 57 V CA -0.260 62.171 62.300 0.219 0.000 1.012 57 V CB 1.593 33.506 31.823 0.151 0.000 1.006 57 V HN 0.980 nan 8.190 nan 0.000 0.477 58 T N 3.789 118.425 114.554 0.136 0.000 2.792 58 T HA 0.669 5.019 4.350 -0.000 0.000 0.303 58 T C -0.079 174.652 174.700 0.052 0.000 1.310 58 T CA -0.364 61.819 62.100 0.139 0.000 1.007 58 T CB 1.959 70.848 68.868 0.035 0.000 1.335 58 T HN 0.379 nan 8.240 nan 0.000 0.504 59 I N 0.082 120.708 120.570 0.094 0.000 2.690 59 I HA 0.671 4.841 4.170 -0.000 0.000 0.265 59 I C 0.112 176.269 176.117 0.067 0.000 0.453 59 I CA -0.633 60.700 61.300 0.054 0.000 3.219 59 I CB -0.017 38.013 38.000 0.050 0.000 1.527 59 I HN 0.947 nan 8.210 nan 0.000 0.543 60 A N 1.228 124.110 122.820 0.102 0.000 2.454 60 A HA -0.107 4.213 4.320 -0.000 0.000 0.685 60 A C 0.062 177.694 177.584 0.082 0.000 0.152 60 A CA 0.261 52.346 52.037 0.078 0.000 0.038 60 A CB -1.335 17.682 19.000 0.027 0.000 3.970 60 A HN 1.009 nan 8.150 nan 0.000 0.548 61 S N 0.198 115.927 115.700 0.049 0.000 2.080 61 S HA 0.737 5.207 4.470 -0.000 0.000 0.162 61 S C -0.220 174.317 174.600 -0.105 0.000 1.618 61 S CA 0.906 59.132 58.200 0.044 0.000 1.200 61 S CB -0.067 63.202 63.200 0.116 0.000 1.135 61 S HN 2.651 nan 8.310 nan 0.000 0.455 62 S N 2.211 117.704 115.700 -0.345 0.000 2.655 62 S HA 0.484 4.954 4.470 -0.000 0.000 0.263 62 S C -0.494 173.805 174.600 -0.502 0.000 1.091 62 S CA -0.956 57.027 58.200 -0.362 0.000 0.865 62 S CB -0.563 62.541 63.200 -0.159 0.000 1.146 62 S HN 0.781 nan 8.310 nan 0.000 0.482 77 R N 1.113 121.679 120.500 0.110 0.000 1.113 77 R HA -0.095 4.245 4.340 -0.000 0.000 0.421 77 R C 0.229 176.612 176.300 0.139 0.000 1.359 77 R CA 0.468 56.629 56.100 0.102 0.000 1.299 77 R CB -0.956 29.394 30.300 0.084 0.000 3.643 77 R HN 0.732 nan 8.270 nan 0.000 0.496 78 S N 1.944 117.719 115.700 0.125 0.000 2.561 78 S HA 0.001 4.471 4.470 -0.000 0.000 0.294 78 S C 0.079 174.811 174.600 0.221 0.000 1.294 78 S CA -0.148 58.152 58.200 0.168 0.000 1.055 78 S CB 0.480 63.753 63.200 0.123 0.000 0.819 78 S HN 0.520 nan 8.310 nan 0.000 0.503 79 W N 4.412 125.752 121.300 0.067 0.000 2.345 79 W HA 0.376 5.036 4.660 -0.000 0.000 0.308 79 W C 0.139 176.692 176.519 0.058 0.000 1.273 79 W CA -0.973 56.418 57.345 0.076 0.000 1.243 79 W CB 0.447 29.963 29.460 0.094 0.000 1.260 79 W HN 0.638 nan 8.180 nan 0.000 0.509 80 R N 7.406 127.573 120.500 -0.554 0.000 2.340 80 R HA 0.179 4.519 4.340 -0.000 0.000 0.300 80 R C -1.500 174.125 176.300 -1.124 0.000 1.069 80 R CA -1.222 54.491 56.100 -0.646 0.000 0.984 80 R CB 0.458 30.562 30.300 -0.327 0.000 1.003 80 R HN 0.395 nan 8.270 nan 0.000 0.459 81 P HA -0.102 nan 4.420 nan 0.000 0.259 81 P C -1.659 175.420 177.300 -0.367 0.000 1.353 81 P CA 0.030 62.721 63.100 -0.681 0.000 0.727 81 P CB -0.450 31.063 31.700 -0.311 0.000 1.300 82 P HA -0.036 nan 4.420 nan 0.000 0.214 82 P C 0.533 177.776 177.300 -0.097 0.000 1.110 82 P CA 0.742 63.786 63.100 -0.094 0.000 0.659 82 P CB -0.263 31.413 31.700 -0.040 0.000 0.803 83 Q N -1.602 118.160 119.800 -0.063 0.000 2.108 83 Q HA -0.287 4.053 4.340 -0.000 0.000 0.173 83 Q C 1.599 177.574 176.000 -0.042 0.000 2.879 83 Q CA 1.712 57.483 55.803 -0.053 0.000 0.364 83 Q CB -2.506 26.191 28.738 -0.069 0.000 0.359 83 Q HN 0.504 nan 8.270 nan 0.000 0.457 84 A N 0.951 123.741 122.820 -0.050 0.000 2.253 84 A HA 0.199 4.519 4.320 -0.000 0.000 0.203 84 A C 1.754 179.330 177.584 -0.013 0.000 1.272 84 A CA 1.170 53.188 52.037 -0.033 0.000 0.847 84 A CB -0.830 18.149 19.000 -0.036 0.000 0.772 84 A HN 0.611 nan 8.150 nan 0.000 0.494 85 G N -1.123 107.670 108.800 -0.012 0.000 2.564 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 85 G C 0.760 175.660 174.900 0.000 0.000 1.124 85 G CA 1.031 46.130 45.100 -0.001 0.000 0.764 85 G HN 0.473 nan 8.290 nan 0.000 0.550 86 D N -1.274 119.123 120.400 -0.004 0.000 2.636 86 D HA 0.185 4.825 4.640 -0.000 0.000 0.270 86 D C 0.972 177.269 176.300 -0.005 0.000 1.430 86 D CA -0.250 53.748 54.000 -0.003 0.000 0.796 86 D CB 0.782 41.579 40.800 -0.005 0.000 1.117 86 D HN 0.204 nan 8.370 nan 0.000 0.480 87 R N -0.334 120.162 120.500 -0.006 0.000 3.024 87 R HA 0.468 4.808 4.340 -0.000 0.000 0.224 87 R C 0.550 176.849 176.300 -0.002 0.000 1.490 87 R CA -0.619 55.476 56.100 -0.007 0.000 1.057 87 R CB 0.672 30.962 30.300 -0.015 0.000 1.723 87 R HN -0.042 nan 8.270 nan 0.000 0.520 88 S N 0.297 115.994 115.700 -0.005 0.000 2.549 88 S HA 0.082 4.552 4.470 -0.000 0.000 0.278 88 S C 0.038 174.642 174.600 0.007 0.000 1.344 88 S CA -0.026 58.173 58.200 -0.003 0.000 1.025 88 S CB 0.121 63.314 63.200 -0.013 0.000 0.851 88 S HN 0.404 nan 8.310 nan 0.000 0.530 89 L N 0.630 121.861 121.223 0.015 0.000 2.409 89 L HA 0.335 4.675 4.340 -0.000 0.000 0.262 89 L C 0.396 177.297 176.870 0.051 0.000 1.346 89 L CA -0.464 54.397 54.840 0.035 0.000 0.848 89 L CB 0.600 42.683 42.059 0.041 0.000 1.006 89 L HN 0.905 nan 8.230 nan 0.000 0.505 90 A N 0.213 123.055 122.820 0.036 0.000 2.324 90 A HA 0.006 4.326 4.320 -0.000 0.000 0.240 90 A C 1.175 178.845 177.584 0.142 0.000 1.347 90 A CA 0.478 52.555 52.037 0.067 0.000 1.036 90 A CB -0.537 18.454 19.000 -0.014 0.000 0.917 90 A HN 0.701 nan 8.150 nan 0.000 0.519 91 D N -0.803 119.690 120.400 0.155 0.000 2.395 91 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 91 D C -0.341 176.123 176.300 0.273 0.000 1.146 91 D CA -0.196 53.929 54.000 0.208 0.000 0.830 91 D CB -0.249 40.631 40.800 0.133 0.000 0.958 91 D HN 0.280 nan 8.370 nan 0.000 0.501 92 D N 0.461 121.028 120.400 0.280 0.000 2.387 92 D HA -0.056 4.584 4.640 -0.000 0.000 0.257 92 D C -0.296 175.920 176.300 -0.140 0.000 1.198 92 D CA 0.577 54.591 54.000 0.024 0.000 0.945 92 D CB 0.039 40.765 40.800 -0.122 0.000 0.907 92 D HN 0.392 nan 8.370 nan 0.000 0.518 93 Y N -0.771 119.543 120.300 0.023 0.000 2.914 93 Y HA 0.272 4.822 4.550 -0.000 0.000 0.315 93 Y C 1.248 177.163 175.900 0.025 0.000 1.345 93 Y CA -1.200 56.913 58.100 0.020 0.000 1.121 93 Y CB 0.736 39.194 38.460 -0.004 0.000 1.363 93 Y HN -0.289 nan 8.280 nan 0.000 0.566 94 D N -1.258 119.259 120.400 0.194 0.000 2.500 94 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 94 D C -1.150 175.126 176.300 -0.039 0.000 1.159 94 D CA 0.544 54.612 54.000 0.113 0.000 0.828 94 D CB 1.154 42.097 40.800 0.239 0.000 1.039 94 D HN 0.440 nan 8.370 nan 0.000 0.512 95 Y N 1.171 121.295 120.300 -0.295 0.000 2.298 95 Y HA 0.309 4.859 4.550 0.000 0.000 0.322 95 Y C -1.815 173.910 175.900 -0.291 0.000 1.138 95 Y CA -0.702 57.150 58.100 -0.413 0.000 1.127 95 Y CB 1.457 39.371 38.460 -0.911 0.000 1.178 95 Y HN -0.376 nan 8.280 nan 0.000 0.428 96 V N 7.386 127.406 119.914 0.177 0.000 2.398 96 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 96 V C -0.147 175.943 176.094 -0.008 0.000 1.014 96 V CA -0.427 61.867 62.300 -0.010 0.000 0.838 96 V CB 1.207 33.042 31.823 0.021 0.000 1.018 96 V HN 0.827 nan 8.190 nan 0.000 0.432 97 M N 3.449 122.922 119.600 -0.213 0.000 2.527 97 M HA 0.668 5.148 4.480 -0.000 0.000 0.283 97 M C -0.967 175.252 176.300 -0.136 0.000 1.188 97 M CA -0.805 54.344 55.300 -0.252 0.000 0.941 97 M CB 1.694 33.892 32.600 -0.670 0.000 1.498 97 M HN 0.604 nan 8.290 nan 0.000 0.510 98 Y N -0.341 119.865 120.300 -0.156 0.000 2.390 98 Y HA 0.627 5.177 4.550 0.000 0.000 0.324 98 Y C -1.058 175.039 175.900 0.328 0.000 1.151 98 Y CA -0.851 57.219 58.100 -0.049 0.000 1.053 98 Y CB 1.216 39.377 38.460 -0.500 0.000 1.277 98 Y HN 0.735 nan 8.280 nan 0.000 0.432 99 G N 2.343 111.478 108.800 0.559 0.000 2.793 99 G HA2 0.616 4.576 3.960 -0.000 0.000 0.248 99 G HA3 0.616 4.576 3.960 -0.000 0.000 0.248 99 G C -1.403 173.380 174.900 -0.194 0.000 1.198 99 G CA -0.429 44.614 45.100 -0.096 0.000 0.865 99 G HN 0.607 nan 8.290 nan 0.000 0.534 100 T N -0.382 113.943 114.554 -0.383 0.000 2.883 100 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 100 T C -0.658 173.713 174.700 -0.548 0.000 1.117 100 T CA 0.170 62.073 62.100 -0.328 0.000 1.006 100 T CB 1.772 70.513 68.868 -0.212 0.000 1.191 100 T HN 1.271 nan 8.240 nan 0.000 0.508 101 A N 0.617 123.065 122.820 -0.621 0.000 2.317 101 A HA 0.715 5.035 4.320 -0.000 0.000 0.327 101 A C 0.024 177.549 177.584 -0.098 0.000 1.178 101 A CA -0.782 50.817 52.037 -0.730 0.000 0.817 101 A CB 0.338 18.712 19.000 -1.043 0.000 1.189 101 A HN 1.044 nan 8.150 nan 0.000 0.489 102 Y N 1.191 121.378 120.300 -0.188 0.000 2.506 102 Y HA 0.474 5.024 4.550 0.000 0.000 0.287 102 Y C 0.842 176.766 175.900 0.040 0.000 1.147 102 Y CA -0.080 57.975 58.100 -0.075 0.000 1.241 102 Y CB 0.232 38.629 38.460 -0.106 0.000 1.279 102 Y HN 0.466 nan 8.280 nan 0.000 0.527 103 K N 0.276 120.618 120.400 -0.097 0.000 2.385 103 K HA 0.411 4.731 4.320 -0.000 0.000 0.248 103 K C -2.188 174.498 176.600 0.144 0.000 0.955 103 K CA -0.976 55.351 56.287 0.067 0.000 0.816 103 K CB 1.634 34.083 32.500 -0.085 0.000 1.250 103 K HN -0.007 nan 8.250 nan 0.000 0.434 104 F N 2.242 122.187 119.950 -0.009 0.000 2.359 104 F HA 0.270 4.797 4.527 -0.000 0.000 0.370 104 F C 0.313 176.131 175.800 0.028 0.000 1.077 104 F CA -0.621 57.388 58.000 0.016 0.000 1.136 104 F CB 1.177 40.176 39.000 -0.001 0.000 1.387 104 F HN 0.497 nan 8.300 nan 0.000 0.468 105 E N 1.763 122.050 120.200 0.146 0.000 2.318 105 E HA 0.230 4.580 4.350 -0.000 0.000 0.265 105 E C -0.597 176.051 176.600 0.080 0.000 1.069 105 E CA -0.363 56.109 56.400 0.120 0.000 0.893 105 E CB 0.897 30.705 29.700 0.180 0.000 1.076 105 E HN 0.485 nan 8.360 nan 0.000 0.414 106 E N 2.648 122.886 120.200 0.064 0.000 2.376 106 E HA 0.157 4.507 4.350 -0.000 0.000 0.236 106 E C -0.808 175.811 176.600 0.032 0.000 0.962 106 E CA -0.346 56.080 56.400 0.043 0.000 0.768 106 E CB 1.229 30.954 29.700 0.043 0.000 1.236 106 E HN 0.292 nan 8.360 nan 0.000 0.431 107 V N 3.449 123.376 119.914 0.022 0.000 1.907 107 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 107 V C 0.440 176.542 176.094 0.013 0.000 1.731 107 V CA 0.435 62.745 62.300 0.017 0.000 1.661 107 V CB -2.376 29.448 31.823 0.002 0.000 1.567 107 V HN 0.844 nan 8.190 nan 0.000 0.502 108 S N 1.264 116.974 115.700 0.017 0.000 3.573 108 S HA -0.262 4.208 4.470 -0.000 0.000 0.659 108 S C 0.429 175.037 174.600 0.014 0.000 2.275 108 S CA 0.744 58.954 58.200 0.016 0.000 2.423 108 S CB -0.574 62.635 63.200 0.014 0.000 0.325 108 S HN 0.904 nan 8.310 nan 0.000 1.663 109 K N 0.197 120.606 120.400 0.015 0.000 2.128 109 K HA -0.262 4.059 4.320 -0.000 0.000 0.209 109 K C 0.096 176.706 176.600 0.017 0.000 1.577 109 K CA 1.708 58.004 56.287 0.015 0.000 0.659 109 K CB -1.386 31.122 32.500 0.014 0.000 0.684 109 K HN 1.075 nan 8.250 nan 0.000 0.906 110 D N 1.419 121.829 120.400 0.018 0.000 2.889 110 D HA 0.167 4.807 4.640 -0.000 0.000 0.243 110 D C -0.269 176.040 176.300 0.014 0.000 1.270 110 D CA 0.204 54.216 54.000 0.020 0.000 0.838 110 D CB -0.318 40.497 40.800 0.026 0.000 1.040 110 D HN 0.196 nan 8.370 nan 0.000 0.480 111 L N 0.865 122.092 121.223 0.008 0.000 2.298 111 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 111 L C -0.167 176.695 176.870 -0.013 0.000 1.013 111 L CA -0.649 54.187 54.840 -0.007 0.000 0.824 111 L CB 1.929 43.983 42.059 -0.008 0.000 1.221 111 L HN -0.073 nan 8.230 nan 0.000 0.418 112 I N 3.284 123.834 120.570 -0.033 0.000 2.389 112 I HA 0.569 4.739 4.170 -0.000 0.000 0.288 112 I C -0.063 175.990 176.117 -0.106 0.000 0.999 112 I CA -0.322 60.957 61.300 -0.036 0.000 1.129 112 I CB 1.917 39.917 38.000 0.000 0.000 1.288 112 I HN 0.617 nan 8.210 nan 0.000 0.444 113 A N 6.519 129.264 122.820 -0.124 0.000 2.355 113 A HA 0.884 5.204 4.320 -0.000 0.000 0.324 113 A C -0.731 176.665 177.584 -0.314 0.000 1.117 113 A CA -0.545 51.350 52.037 -0.236 0.000 0.785 113 A CB 1.767 20.619 19.000 -0.246 0.000 1.254 113 A HN 0.542 nan 8.150 nan 0.000 0.453 114 V N -0.879 118.763 119.914 -0.453 0.000 2.735 114 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 114 V C -1.264 174.567 176.094 -0.438 0.000 1.061 114 V CA -0.927 61.057 62.300 -0.526 0.000 0.913 114 V CB 0.950 32.320 31.823 -0.754 0.000 1.005 114 V HN 0.723 nan 8.190 nan 0.000 0.428 115 Y N 2.797 122.841 120.300 -0.428 0.000 2.376 115 Y HA 0.798 5.348 4.550 -0.000 0.000 0.325 115 Y C -0.455 175.215 175.900 -0.385 0.000 1.199 115 Y CA -0.476 57.344 58.100 -0.466 0.000 1.206 115 Y CB 1.716 39.652 38.460 -0.873 0.000 1.229 115 Y HN 0.713 nan 8.280 nan 0.000 0.480 116 Y N -0.122 120.027 120.300 -0.252 0.000 2.553 116 Y HA 0.551 5.101 4.550 -0.000 0.000 0.347 116 Y C -0.523 175.328 175.900 -0.083 0.000 1.019 116 Y CA -1.113 56.864 58.100 -0.205 0.000 1.032 116 Y CB 2.584 40.870 38.460 -0.290 0.000 1.284 116 Y HN 0.463 nan 8.280 nan 0.000 0.466 117 S N 2.326 117.867 115.700 -0.265 0.000 2.619 117 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 117 S C -1.788 172.416 174.600 -0.660 0.000 1.150 117 S CA -0.502 57.504 58.200 -0.324 0.000 0.978 117 S CB 0.064 63.149 63.200 -0.192 0.000 1.041 117 S HN 0.422 nan 8.310 nan 0.000 0.485 118 F N 3.241 123.200 119.950 0.015 0.000 2.366 118 F HA 0.453 4.980 4.527 -0.000 0.000 0.328 118 F C 1.439 177.185 175.800 -0.090 0.000 1.180 118 F CA -0.379 57.588 58.000 -0.055 0.000 1.232 118 F CB 0.719 39.703 39.000 -0.027 0.000 1.513 118 F HN 0.897 nan 8.300 nan 0.000 0.540 119 G N 0.802 109.559 108.800 -0.073 0.000 2.356 119 G HA2 0.031 3.991 3.960 -0.000 0.000 0.296 119 G HA3 0.031 3.991 3.960 -0.000 0.000 0.296 119 G C 1.024 175.897 174.900 -0.045 0.000 1.022 119 G CA 0.565 45.615 45.100 -0.083 0.000 0.961 119 G HN 1.432 nan 8.290 nan 0.000 0.510 120 G N -1.841 106.939 108.800 -0.034 0.000 2.545 120 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.195 120 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.195 120 G C 0.270 175.198 174.900 0.046 0.000 1.009 120 G CA -0.096 44.996 45.100 -0.012 0.000 0.703 120 G HN 1.143 nan 8.290 nan 0.000 0.479 121 L N 2.791 124.087 121.223 0.121 0.000 2.262 121 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 121 L C 0.658 177.686 176.870 0.263 0.000 1.035 121 L CA -0.665 54.291 54.840 0.193 0.000 0.820 121 L CB 1.175 43.371 42.059 0.229 0.000 1.204 121 L HN 0.082 nan 8.230 nan 0.000 0.424 122 L N 3.623 124.967 121.223 0.202 0.000 2.479 122 L HA 0.597 4.937 4.340 -0.000 0.000 0.249 122 L C 0.019 177.027 176.870 0.230 0.000 1.178 122 L CA -0.289 54.688 54.840 0.227 0.000 0.811 122 L CB 1.149 43.354 42.059 0.245 0.000 1.187 122 L HN 0.635 nan 8.230 nan 0.000 0.480 123 M N 1.052 120.769 119.600 0.195 0.000 2.471 123 M HA 0.423 4.903 4.480 -0.000 0.000 0.284 123 M C -1.849 174.406 176.300 -0.074 0.000 1.203 123 M CA -0.580 54.769 55.300 0.081 0.000 0.915 123 M CB 2.653 35.337 32.600 0.140 0.000 1.734 123 M HN 0.613 nan 8.290 nan 0.000 0.485 124 R N 3.444 123.815 120.500 -0.216 0.000 2.532 124 R HA 0.724 5.064 4.340 -0.000 0.000 0.297 124 R C -2.353 173.715 176.300 -0.387 0.000 0.984 124 R CA -0.604 55.218 56.100 -0.463 0.000 0.884 124 R CB 2.027 32.031 30.300 -0.494 0.000 1.182 124 R HN 0.731 nan 8.270 nan 0.000 0.442 125 L N 2.051 123.009 121.223 -0.441 0.000 2.319 125 L HA 0.588 4.928 4.340 -0.000 0.000 0.267 125 L C -1.072 175.611 176.870 -0.312 0.000 1.011 125 L CA -0.317 54.307 54.840 -0.360 0.000 0.818 125 L CB 2.120 43.911 42.059 -0.447 0.000 1.316 125 L HN 0.742 nan 8.230 nan 0.000 0.432 126 E N 0.878 120.951 120.200 -0.211 0.000 2.304 126 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 126 E C -0.834 175.692 176.600 -0.124 0.000 0.898 126 E CA 0.052 56.355 56.400 -0.161 0.000 0.764 126 E CB 1.936 31.570 29.700 -0.110 0.000 1.216 126 E HN 0.837 nan 8.360 nan 0.000 0.419 127 G N 2.269 110.982 108.800 -0.144 0.000 2.600 127 G HA2 0.049 4.009 3.960 -0.000 0.000 0.072 127 G HA3 0.049 4.009 3.960 -0.000 0.000 0.072 127 G C -0.270 174.540 174.900 -0.150 0.000 1.051 127 G CA 0.402 45.409 45.100 -0.155 0.000 1.230 127 G HN 0.505 nan 8.290 nan 0.000 0.547 128 N N -1.743 116.811 118.700 -0.243 0.000 2.031 128 N HA -0.088 4.652 4.740 -0.000 0.000 0.268 128 N C 0.961 176.449 175.510 -0.037 0.000 1.408 128 N CA 0.969 53.956 53.050 -0.104 0.000 1.088 128 N CB -0.235 38.247 38.487 -0.008 0.000 1.411 128 N HN 0.599 nan 8.380 nan 0.000 0.738 129 Y N 1.140 121.485 120.300 0.075 0.000 2.466 129 Y HA 0.491 5.041 4.550 0.000 0.000 0.272 129 Y C 1.065 177.023 175.900 0.096 0.000 1.169 129 Y CA -0.070 58.076 58.100 0.076 0.000 1.285 129 Y CB -0.289 38.212 38.460 0.068 0.000 1.078 129 Y HN -0.117 nan 8.280 nan 0.000 0.523 130 R N 0.881 121.413 120.500 0.054 0.000 2.547 130 R HA 0.122 4.462 4.340 -0.000 0.000 0.258 130 R C 0.958 177.331 176.300 0.121 0.000 1.115 130 R CA 0.010 56.195 56.100 0.142 0.000 1.152 130 R CB -0.784 29.550 30.300 0.056 0.000 1.221 130 R HN 0.324 nan 8.270 nan 0.000 0.539 131 N N 0.724 119.494 118.700 0.117 0.000 2.132 131 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 131 N C 0.857 176.430 175.510 0.105 0.000 1.015 131 N CA 1.383 54.495 53.050 0.102 0.000 0.864 131 N CB 0.133 38.675 38.487 0.092 0.000 1.006 131 N HN 0.353 nan 8.380 nan 0.000 0.430 132 L N -0.597 120.695 121.223 0.114 0.000 3.016 132 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 132 L C 1.306 178.245 176.870 0.115 0.000 1.182 132 L CA -0.184 54.717 54.840 0.100 0.000 0.997 132 L CB 0.272 42.380 42.059 0.082 0.000 1.354 132 L HN -0.049 nan 8.230 nan 0.000 0.569 133 N N 0.052 118.838 118.700 0.144 0.000 2.319 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.189 133 N C 0.597 176.202 175.510 0.158 0.000 1.042 133 N CA 0.493 53.639 53.050 0.160 0.000 0.879 133 N CB 0.247 38.864 38.487 0.218 0.000 1.052 133 N HN 0.148 nan 8.380 nan 0.000 0.446 134 N N 2.553 121.352 118.700 0.164 0.000 2.427 134 N HA 0.054 4.794 4.740 -0.000 0.000 0.269 134 N C 0.365 176.019 175.510 0.240 0.000 1.235 134 N CA 0.143 53.304 53.050 0.186 0.000 0.934 134 N CB 0.517 39.088 38.487 0.141 0.000 1.121 134 N HN 0.178 nan 8.380 nan 0.000 0.480 135 L N 2.775 124.132 121.223 0.223 0.000 2.440 135 L HA 0.094 4.434 4.340 -0.000 0.000 0.184 135 L C 1.518 178.545 176.870 0.262 0.000 1.111 135 L CA 0.215 55.165 54.840 0.184 0.000 0.910 135 L CB 0.233 42.380 42.059 0.147 0.000 1.455 135 L HN 0.436 nan 8.230 nan 0.000 0.523 136 K N -1.158 119.312 120.400 0.117 0.000 2.520 136 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 136 K C -0.243 176.382 176.600 0.042 0.000 1.122 136 K CA -0.128 56.169 56.287 0.015 0.000 1.045 136 K CB 1.057 33.343 32.500 -0.358 0.000 0.932 136 K HN 0.450 nan 8.250 nan 0.000 0.571 137 Q N 1.030 120.877 119.800 0.079 0.000 2.237 137 Q HA 0.083 4.423 4.340 -0.000 0.000 0.219 137 Q C 0.940 176.986 176.000 0.077 0.000 0.999 137 Q CA -0.085 55.758 55.803 0.067 0.000 0.959 137 Q CB 1.122 29.909 28.738 0.081 0.000 1.173 137 Q HN 0.150 nan 8.270 nan 0.000 0.527 138 E N 1.131 121.374 120.200 0.072 0.000 2.017 138 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 138 E C -0.250 176.477 176.600 0.211 0.000 0.997 138 E CA 0.392 56.836 56.400 0.073 0.000 0.804 138 E CB 0.062 29.800 29.700 0.064 0.000 0.757 138 E HN 0.473 nan 8.360 nan 0.000 0.448 139 N N 0.814 119.683 118.700 0.281 0.000 2.052 139 N HA -0.051 4.689 4.740 -0.000 0.000 0.283 139 N C -0.813 174.913 175.510 0.361 0.000 1.272 139 N CA 1.405 54.667 53.050 0.354 0.000 0.810 139 N CB 0.857 39.488 38.487 0.239 0.000 1.042 139 N HN 0.391 nan 8.380 nan 0.000 0.483 140 A N 3.018 126.097 122.820 0.432 0.000 1.712 140 A HA 0.163 4.483 4.320 -0.000 0.000 0.257 140 A C -1.441 176.435 177.584 0.487 0.000 1.384 140 A CA -0.736 51.590 52.037 0.481 0.000 1.166 140 A CB -0.606 18.792 19.000 0.663 0.000 1.052 140 A HN 0.425 nan 8.150 nan 0.000 0.575 141 Y N 0.443 120.794 120.300 0.084 0.000 2.346 141 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 141 Y C 0.460 176.337 175.900 -0.039 0.000 1.178 141 Y CA -0.365 57.742 58.100 0.012 0.000 1.331 141 Y CB 0.916 39.302 38.460 -0.124 0.000 1.253 141 Y HN 0.638 nan 8.280 nan 0.000 0.529 142 L N 3.451 124.653 121.223 -0.035 0.000 2.330 142 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 142 L C -1.468 175.216 176.870 -0.310 0.000 1.013 142 L CA -0.667 54.032 54.840 -0.236 0.000 0.816 142 L CB 1.379 43.130 42.059 -0.513 0.000 1.287 142 L HN 0.490 nan 8.230 nan 0.000 0.435 143 L N 4.245 125.248 121.223 -0.368 0.000 2.424 143 L HA 0.685 5.025 4.340 -0.000 0.000 0.258 143 L C -1.060 175.621 176.870 -0.314 0.000 0.995 143 L CA -0.276 54.270 54.840 -0.488 0.000 0.821 143 L CB 2.004 43.430 42.059 -1.054 0.000 1.383 143 L HN 0.382 nan 8.230 nan 0.000 0.410 144 I N 1.083 121.562 120.570 -0.151 0.000 2.775 144 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 144 I C -1.064 175.173 176.117 0.201 0.000 1.287 144 I CA -0.690 60.610 61.300 -0.001 0.000 1.029 144 I CB 2.548 40.374 38.000 -0.290 0.000 1.282 144 I HN 0.709 nan 8.210 nan 0.000 0.426 145 R N 4.179 124.833 120.500 0.258 0.000 2.698 145 R HA 0.896 5.236 4.340 -0.000 0.000 0.275 145 R C -0.863 175.565 176.300 0.213 0.000 1.001 145 R CA -0.856 55.367 56.100 0.207 0.000 0.896 145 R CB 2.294 32.615 30.300 0.035 0.000 1.218 145 R HN 0.713 nan 8.270 nan 0.000 0.462 146 R N 0.000 120.625 120.500 0.209 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.201 56.100 0.168 0.000 0.921 146 R CB 0.000 30.362 30.300 0.103 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535