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 3kfg_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNVEKINGEW FSILLASDKR EKIEEHGSMR VFVEHIHVLE NSLAFKFHTV DATA SEQUENCE IDGEcSEIFL VADKTEKAGE YSVMYDGFNT FTILKTDYDN YIMFHLINEK DATA SEQUENCE DGKTFQLMEL YGRKADLNSD IKEKFVKLCE EHGIIKENII DLTKTNRcLK DATA SEQUENCE AR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.985 176.870 0.192 0.000 1.165 10 L CA 0.000 54.956 54.840 0.193 0.000 0.813 10 L CB 0.000 42.156 42.059 0.162 0.000 0.961 11 N N 3.873 122.713 118.700 0.235 0.000 2.645 11 N HA 0.158 4.896 4.740 -0.004 0.000 0.233 11 N C 0.669 176.201 175.510 0.037 0.000 1.058 11 N CA 0.269 53.351 53.050 0.054 0.000 0.942 11 N CB 1.428 39.853 38.487 -0.104 0.000 1.210 11 N HN 0.643 nan 8.380 nan 0.000 0.512 12 V N 3.178 123.156 119.914 0.105 0.000 2.594 12 V HA -0.157 3.961 4.120 -0.004 0.000 0.253 12 V C 2.015 178.157 176.094 0.080 0.000 1.069 12 V CA 1.859 64.246 62.300 0.145 0.000 1.082 12 V CB -0.329 31.610 31.823 0.193 0.000 0.680 12 V HN 0.653 nan 8.190 nan 0.000 0.469 13 E N 0.851 121.062 120.200 0.018 0.000 2.171 13 E HA -0.260 4.088 4.350 -0.004 0.000 0.197 13 E C 2.047 178.620 176.600 -0.046 0.000 0.997 13 E CA 1.690 58.083 56.400 -0.012 0.000 0.810 13 E CB -0.329 29.347 29.700 -0.039 0.000 0.738 13 E HN 0.642 nan 8.360 nan 0.000 0.467 14 K N -0.037 120.263 120.400 -0.167 0.000 2.486 14 K HA 0.043 4.360 4.320 -0.004 0.000 0.194 14 K C 1.754 178.388 176.600 0.056 0.000 1.033 14 K CA 0.820 56.943 56.287 -0.273 0.000 1.004 14 K CB -0.158 31.781 32.500 -0.935 0.000 0.798 14 K HN 0.432 nan 8.250 nan 0.000 0.495 15 I N -2.128 118.577 120.570 0.226 0.000 3.793 15 I HA 0.054 4.221 4.170 -0.004 0.000 0.315 15 I C 0.179 176.561 176.117 0.442 0.000 1.275 15 I CA -0.433 61.151 61.300 0.473 0.000 1.214 15 I CB -0.220 38.013 38.000 0.387 0.000 1.018 15 I HN -0.119 nan 8.210 nan 0.000 0.439 16 N N 2.057 120.884 118.700 0.212 0.000 2.407 16 N HA 0.427 5.165 4.740 -0.004 0.000 0.250 16 N C 0.315 175.897 175.510 0.120 0.000 1.236 16 N CA 1.852 54.994 53.050 0.155 0.000 0.879 16 N CB 0.551 39.067 38.487 0.049 0.000 1.088 16 N HN 0.681 nan 8.380 nan 0.000 0.450 17 G N 1.464 110.343 108.800 0.131 0.000 2.306 17 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.262 17 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.262 17 G C -1.582 173.301 174.900 -0.028 0.000 1.263 17 G CA -0.775 44.327 45.100 0.004 0.000 1.088 17 G HN 0.537 nan 8.290 nan 0.000 0.489 18 E N -0.320 119.774 120.200 -0.177 0.000 2.283 18 E HA 0.547 4.895 4.350 -0.004 0.000 0.278 18 E C -0.914 175.451 176.600 -0.392 0.000 1.027 18 E CA 0.141 56.421 56.400 -0.200 0.000 0.843 18 E CB 1.322 30.909 29.700 -0.188 0.000 1.062 18 E HN 0.437 nan 8.360 nan 0.000 0.401 19 W N 1.364 122.544 121.300 -0.200 0.000 3.062 19 W HA 0.463 5.121 4.660 -0.003 0.000 0.336 19 W C -0.874 175.443 176.519 -0.337 0.000 1.224 19 W CA -0.648 56.631 57.345 -0.110 0.000 1.159 19 W CB 1.211 30.633 29.460 -0.062 0.000 1.454 19 W HN 0.314 nan 8.180 nan 0.000 0.569 20 F N 0.862 120.936 119.950 0.207 0.000 2.551 20 F HA 0.490 5.015 4.527 -0.004 0.000 0.316 20 F C 0.365 176.203 175.800 0.064 0.000 1.089 20 F CA -1.041 57.003 58.000 0.073 0.000 0.915 20 F CB 1.902 40.947 39.000 0.076 0.000 1.186 20 F HN -0.038 nan 8.300 nan 0.000 0.456 21 S N 3.006 118.827 115.700 0.202 0.000 2.499 21 S HA 0.411 4.879 4.470 -0.004 0.000 0.275 21 S C 0.872 175.629 174.600 0.262 0.000 1.257 21 S CA -0.279 58.072 58.200 0.253 0.000 1.050 21 S CB 0.427 63.805 63.200 0.296 0.000 0.937 21 S HN 0.520 nan 8.310 nan 0.000 0.490 22 I N 1.866 122.571 120.570 0.225 0.000 3.534 22 I HA 0.267 4.435 4.170 -0.004 0.000 0.251 22 I C -0.250 175.906 176.117 0.065 0.000 1.136 22 I CA 0.358 61.728 61.300 0.117 0.000 1.475 22 I CB 0.172 38.223 38.000 0.084 0.000 1.526 22 I HN 0.330 nan 8.210 nan 0.000 0.454 23 L N 2.052 123.258 121.223 -0.029 0.000 2.346 23 L HA 0.575 4.913 4.340 -0.004 0.000 0.274 23 L C -1.352 175.537 176.870 0.033 0.000 1.007 23 L CA -0.742 54.084 54.840 -0.022 0.000 0.818 23 L CB 2.726 44.727 42.059 -0.096 0.000 1.284 23 L HN 0.042 nan 8.230 nan 0.000 0.424 24 L N 2.718 124.035 121.223 0.157 0.000 2.438 24 L HA 0.895 5.232 4.340 -0.004 0.000 0.270 24 L C -1.044 175.939 176.870 0.188 0.000 0.972 24 L CA -0.136 54.805 54.840 0.168 0.000 0.831 24 L CB 1.784 43.916 42.059 0.122 0.000 1.273 24 L HN 0.701 nan 8.230 nan 0.000 0.405 25 A N 3.075 126.013 122.820 0.197 0.000 2.486 25 A HA 0.904 5.222 4.320 -0.004 0.000 0.300 25 A C -1.184 176.453 177.584 0.088 0.000 1.048 25 A CA -0.312 51.810 52.037 0.142 0.000 0.696 25 A CB 1.923 21.014 19.000 0.151 0.000 1.278 25 A HN 0.747 nan 8.150 nan 0.000 0.405 26 S N -0.015 115.718 115.700 0.056 0.000 2.550 26 S HA 0.488 4.956 4.470 -0.004 0.000 0.270 26 S C -0.372 174.253 174.600 0.042 0.000 1.145 26 S CA 0.074 58.309 58.200 0.058 0.000 0.852 26 S CB 1.380 64.585 63.200 0.009 0.000 1.119 26 S HN 0.877 nan 8.310 nan 0.000 0.465 27 D N 1.949 122.396 120.400 0.078 0.000 2.363 27 D HA 0.048 4.685 4.640 -0.004 0.000 0.226 27 D C 0.316 176.625 176.300 0.015 0.000 1.020 27 D CA 0.477 54.514 54.000 0.061 0.000 0.892 27 D CB -0.014 40.843 40.800 0.095 0.000 0.900 27 D HN 0.369 nan 8.370 nan 0.000 0.531 28 K N 0.618 120.977 120.400 -0.069 0.000 2.592 28 K HA 0.241 4.559 4.320 -0.004 0.000 0.212 28 K C 0.753 177.222 176.600 -0.219 0.000 1.013 28 K CA -0.648 55.525 56.287 -0.192 0.000 1.034 28 K CB 0.686 32.931 32.500 -0.425 0.000 1.292 28 K HN -0.204 nan 8.250 nan 0.000 0.521 29 R N 1.863 122.294 120.500 -0.115 0.000 2.105 29 R HA -0.190 4.147 4.340 -0.004 0.000 0.239 29 R C 1.373 177.612 176.300 -0.102 0.000 1.135 29 R CA 2.359 58.408 56.100 -0.084 0.000 0.967 29 R CB 0.130 30.405 30.300 -0.040 0.000 0.861 29 R HN 0.720 nan 8.270 nan 0.000 0.442 30 E N 0.270 120.398 120.200 -0.120 0.000 2.171 30 E HA -0.226 4.122 4.350 -0.004 0.000 0.197 30 E C 1.207 177.726 176.600 -0.135 0.000 0.997 30 E CA 1.113 57.448 56.400 -0.107 0.000 0.810 30 E CB -0.075 29.564 29.700 -0.100 0.000 0.738 30 E HN 0.149 nan 8.360 nan 0.000 0.467 31 K N 0.946 121.203 120.400 -0.239 0.000 2.365 31 K HA -0.009 4.308 4.320 -0.004 0.000 0.199 31 K C 2.120 178.635 176.600 -0.142 0.000 1.045 31 K CA 1.087 57.222 56.287 -0.253 0.000 0.962 31 K CB -0.041 32.138 32.500 -0.535 0.000 0.759 31 K HN 0.579 nan 8.250 nan 0.000 0.469 32 I N -2.475 118.030 120.570 -0.109 0.000 4.082 32 I HA 0.225 4.393 4.170 -0.004 0.000 0.337 32 I C 0.113 176.215 176.117 -0.024 0.000 1.352 32 I CA -0.510 60.754 61.300 -0.059 0.000 1.097 32 I CB 0.227 38.209 38.000 -0.029 0.000 1.048 32 I HN -0.192 nan 8.210 nan 0.000 0.393 33 E N 2.479 122.666 120.200 -0.023 0.000 2.391 33 E HA 0.151 4.498 4.350 -0.004 0.000 0.255 33 E C -0.221 176.392 176.600 0.022 0.000 1.187 33 E CA -0.422 55.983 56.400 0.009 0.000 0.941 33 E CB 0.614 30.320 29.700 0.008 0.000 1.010 33 E HN 0.281 nan 8.360 nan 0.000 0.458 34 E N 0.691 120.920 120.200 0.048 0.000 2.481 34 E HA -0.162 4.185 4.350 -0.004 0.000 0.263 34 E C -0.260 176.403 176.600 0.104 0.000 0.992 34 E CA 0.607 57.032 56.400 0.042 0.000 0.938 34 E CB 0.101 29.852 29.700 0.086 0.000 0.933 34 E HN 0.526 nan 8.360 nan 0.000 0.453 35 H N -0.831 118.243 119.070 0.006 0.000 3.641 35 H HA -0.150 4.403 4.556 -0.004 0.000 0.193 35 H C 0.552 175.862 175.328 -0.030 0.000 1.013 35 H CA 0.856 56.899 56.048 -0.008 0.000 1.212 35 H CB -1.511 28.247 29.762 -0.007 0.000 1.089 35 H HN 0.634 nan 8.280 nan 0.000 0.339 36 G N 0.386 109.202 108.800 0.028 0.000 2.467 36 G HA2 0.301 4.258 3.960 -0.004 0.000 0.257 36 G HA3 0.301 4.258 3.960 -0.004 0.000 0.257 36 G C 1.080 175.957 174.900 -0.040 0.000 1.227 36 G CA 0.278 45.365 45.100 -0.022 0.000 0.835 36 G HN 0.316 nan 8.290 nan 0.000 0.556 37 S N 1.470 117.150 115.700 -0.034 0.000 2.419 37 S HA -0.104 4.363 4.470 -0.004 0.000 0.233 37 S C 1.729 176.365 174.600 0.059 0.000 1.016 37 S CA 0.842 59.043 58.200 0.001 0.000 0.974 37 S CB -0.068 63.092 63.200 -0.066 0.000 0.786 37 S HN 0.355 nan 8.310 nan 0.000 0.492 38 M N 0.756 120.348 119.600 -0.013 0.000 2.431 38 M HA 0.309 4.786 4.480 -0.004 0.000 0.237 38 M C 0.853 177.027 176.300 -0.210 0.000 1.130 38 M CA 0.131 55.390 55.300 -0.069 0.000 1.002 38 M CB -0.679 31.923 32.600 0.003 0.000 1.524 38 M HN 0.296 nan 8.290 nan 0.000 0.482 39 R N 2.400 122.764 120.500 -0.226 0.000 2.891 39 R HA 0.340 4.677 4.340 -0.004 0.000 0.248 39 R C -0.905 174.970 176.300 -0.710 0.000 1.439 39 R CA -0.031 55.865 56.100 -0.339 0.000 1.288 39 R CB -0.193 29.994 30.300 -0.189 0.000 1.212 39 R HN 0.109 nan 8.270 nan 0.000 0.605 40 V N 0.363 119.773 119.914 -0.840 0.000 2.962 40 V HA 0.681 4.799 4.120 -0.004 0.000 0.313 40 V C -0.990 174.617 176.094 -0.812 0.000 1.099 40 V CA -1.139 60.589 62.300 -0.953 0.000 0.971 40 V CB 1.987 33.274 31.823 -0.893 0.000 1.028 40 V HN 0.339 nan 8.190 nan 0.000 0.430 41 F N 2.224 122.235 119.950 0.103 0.000 2.496 41 F HA 0.627 5.152 4.527 -0.003 0.000 0.341 41 F C 0.110 175.966 175.800 0.095 0.000 1.134 41 F CA -1.018 57.043 58.000 0.102 0.000 0.968 41 F CB 1.930 40.970 39.000 0.066 0.000 1.205 41 F HN 0.543 nan 8.300 nan 0.000 0.436 42 V N 3.620 123.562 119.914 0.046 0.000 2.715 42 V HA 0.094 4.211 4.120 -0.004 0.000 0.299 42 V C 0.562 176.438 176.094 -0.363 0.000 1.054 42 V CA 0.665 62.708 62.300 -0.429 0.000 1.077 42 V CB 1.630 32.950 31.823 -0.837 0.000 0.972 42 V HN 1.016 nan 8.190 nan 0.000 0.484 43 E N 3.422 123.335 120.200 -0.479 0.000 2.306 43 E HA 0.155 4.503 4.350 -0.004 0.000 0.201 43 E C -0.344 176.078 176.600 -0.297 0.000 0.874 43 E CA 0.324 56.495 56.400 -0.382 0.000 0.972 43 E CB 0.394 29.903 29.700 -0.318 0.000 0.957 43 E HN 1.006 nan 8.360 nan 0.000 0.492 44 H N -1.979 116.868 119.070 -0.371 0.000 3.037 44 H HA 0.504 5.057 4.556 -0.004 0.000 0.355 44 H C -1.303 173.782 175.328 -0.404 0.000 1.263 44 H CA -0.966 54.909 56.048 -0.289 0.000 1.129 44 H CB 0.650 30.222 29.762 -0.317 0.000 1.861 44 H HN -0.067 nan 8.280 nan 0.000 0.546 45 I N 2.257 122.834 120.570 0.011 0.000 2.439 45 I HA 0.271 4.439 4.170 -0.004 0.000 0.285 45 I C -0.719 175.381 176.117 -0.028 0.000 1.021 45 I CA -0.479 60.672 61.300 -0.250 0.000 1.091 45 I CB 1.387 39.220 38.000 -0.277 0.000 1.242 45 I HN 0.618 nan 8.210 nan 0.000 0.439 46 H N 4.957 123.962 119.070 -0.108 0.000 2.504 46 H HA 0.406 4.959 4.556 -0.004 0.000 0.322 46 H C -0.645 174.638 175.328 -0.074 0.000 1.055 46 H CA -1.067 54.918 56.048 -0.104 0.000 1.231 46 H CB 1.997 31.682 29.762 -0.129 0.000 1.417 46 H HN 0.246 nan 8.280 nan 0.000 0.472 47 V N 6.407 126.371 119.914 0.084 0.000 2.427 47 V HA 0.111 4.229 4.120 -0.004 0.000 0.268 47 V C 0.287 176.417 176.094 0.060 0.000 1.046 47 V CA -0.102 62.234 62.300 0.061 0.000 0.970 47 V CB 0.057 31.916 31.823 0.059 0.000 1.001 47 V HN 0.544 nan 8.190 nan 0.000 0.476 48 L N 2.567 123.839 121.223 0.082 0.000 2.299 48 L HA 0.557 4.895 4.340 -0.004 0.000 0.268 48 L C 1.512 178.433 176.870 0.085 0.000 1.012 48 L CA -0.745 54.139 54.840 0.074 0.000 0.816 48 L CB 0.961 43.071 42.059 0.084 0.000 1.355 48 L HN 0.469 nan 8.230 nan 0.000 0.457 49 E N 0.847 121.087 120.200 0.067 0.000 2.049 49 E HA -0.188 4.159 4.350 -0.004 0.000 0.198 49 E C 0.606 177.256 176.600 0.084 0.000 1.007 49 E CA 1.869 58.306 56.400 0.063 0.000 0.809 49 E CB 0.111 29.837 29.700 0.044 0.000 0.749 49 E HN 0.540 nan 8.360 nan 0.000 0.450 50 N N -0.460 118.298 118.700 0.096 0.000 2.451 50 N HA 0.141 4.878 4.740 -0.004 0.000 0.271 50 N C -1.202 174.408 175.510 0.167 0.000 1.410 50 N CA 0.469 53.581 53.050 0.104 0.000 0.884 50 N CB 1.126 39.646 38.487 0.056 0.000 1.332 50 N HN 0.137 nan 8.380 nan 0.000 0.498 51 S N -0.602 115.235 115.700 0.228 0.000 2.611 51 S HA 0.620 5.087 4.470 -0.004 0.000 0.268 51 S C -1.416 173.328 174.600 0.239 0.000 1.156 51 S CA -0.820 57.553 58.200 0.288 0.000 0.817 51 S CB 1.716 65.036 63.200 0.200 0.000 1.122 51 S HN 0.042 nan 8.310 nan 0.000 0.466 52 L N 1.138 122.480 121.223 0.199 0.000 2.356 52 L HA 0.817 5.154 4.340 -0.004 0.000 0.277 52 L C -0.196 176.737 176.870 0.106 0.000 0.996 52 L CA -0.961 53.907 54.840 0.047 0.000 0.822 52 L CB 1.911 43.913 42.059 -0.095 0.000 1.256 52 L HN 0.983 nan 8.230 nan 0.000 0.413 53 A N 3.544 126.370 122.820 0.012 0.000 2.260 53 A HA 0.782 5.100 4.320 -0.004 0.000 0.314 53 A C -1.076 176.461 177.584 -0.079 0.000 1.257 53 A CA -0.219 51.876 52.037 0.096 0.000 0.871 53 A CB 0.179 19.270 19.000 0.151 0.000 1.166 53 A HN 0.482 nan 8.150 nan 0.000 0.522 54 F N 1.361 121.259 119.950 -0.087 0.000 2.450 54 F HA 0.550 5.074 4.527 -0.004 0.000 0.332 54 F C 0.551 176.009 175.800 -0.570 0.000 1.093 54 F CA -0.333 57.428 58.000 -0.398 0.000 1.003 54 F CB 2.158 40.870 39.000 -0.479 0.000 1.151 54 F HN 0.536 nan 8.300 nan 0.000 0.474 55 K N 3.212 123.061 120.400 -0.918 0.000 2.292 55 K HA 0.643 4.961 4.320 -0.004 0.000 0.257 55 K C -1.815 174.095 176.600 -1.150 0.000 0.940 55 K CA -0.328 55.274 56.287 -1.142 0.000 0.811 55 K CB 0.982 32.607 32.500 -1.458 0.000 1.120 55 K HN 0.501 nan 8.250 nan 0.000 0.428 56 F N 1.076 120.596 119.950 -0.717 0.000 2.598 56 F HA 0.410 4.935 4.527 -0.004 0.000 0.327 56 F C 0.005 175.427 175.800 -0.629 0.000 1.057 56 F CA -0.773 56.911 58.000 -0.526 0.000 0.957 56 F CB 1.523 40.254 39.000 -0.448 0.000 1.278 56 F HN 0.556 nan 8.300 nan 0.000 0.484 57 H N -1.220 117.866 119.070 0.026 0.000 2.616 57 H HA 0.692 5.245 4.556 -0.004 0.000 0.353 57 H C -0.550 174.812 175.328 0.056 0.000 1.170 57 H CA -0.646 55.438 56.048 0.060 0.000 1.212 57 H CB 2.102 31.940 29.762 0.127 0.000 1.653 57 H HN 0.550 nan 8.280 nan 0.000 0.537 58 T N 0.478 115.136 114.554 0.173 0.000 2.843 58 T HA 0.429 4.776 4.350 -0.004 0.000 0.302 58 T C -1.448 173.339 174.700 0.145 0.000 1.232 58 T CA -0.724 61.401 62.100 0.043 0.000 1.009 58 T CB 0.950 69.741 68.868 -0.129 0.000 1.254 58 T HN 0.285 nan 8.240 nan 0.000 0.504 59 V N 4.106 124.096 119.914 0.127 0.000 2.370 59 V HA 0.564 4.682 4.120 -0.004 0.000 0.279 59 V C -0.252 175.820 176.094 -0.036 0.000 1.029 59 V CA -0.530 61.808 62.300 0.064 0.000 0.870 59 V CB 0.965 32.825 31.823 0.062 0.000 0.984 59 V HN 0.680 nan 8.190 nan 0.000 0.451 60 I N 3.998 124.563 120.570 -0.008 0.000 2.418 60 I HA 0.425 4.592 4.170 -0.004 0.000 0.287 60 I C -0.199 175.936 176.117 0.030 0.000 1.008 60 I CA -0.523 60.775 61.300 -0.003 0.000 1.104 60 I CB 1.657 39.678 38.000 0.035 0.000 1.264 60 I HN 0.593 nan 8.210 nan 0.000 0.438 61 D N 5.388 125.835 120.400 0.079 0.000 2.701 61 D HA -0.205 4.433 4.640 -0.004 0.000 0.235 61 D C 1.131 177.471 176.300 0.066 0.000 1.155 61 D CA 1.673 55.754 54.000 0.135 0.000 0.649 61 D CB -1.050 39.817 40.800 0.113 0.000 1.050 61 D HN 1.144 nan 8.370 nan 0.000 0.425 62 G N -0.613 108.199 108.800 0.021 0.000 2.179 62 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.260 62 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.260 62 G C -0.001 174.908 174.900 0.015 0.000 0.977 62 G CA 0.543 45.653 45.100 0.016 0.000 0.641 62 G HN 0.515 nan 8.290 nan 0.000 0.533 63 E N -0.483 119.730 120.200 0.022 0.000 2.199 63 E HA 0.502 4.849 4.350 -0.004 0.000 0.269 63 E C -0.029 176.596 176.600 0.042 0.000 0.899 63 E CA -0.837 55.580 56.400 0.028 0.000 0.772 63 E CB 1.685 31.406 29.700 0.034 0.000 1.155 63 E HN 0.193 nan 8.360 nan 0.000 0.408 64 c N 2.012 120.637 118.600 0.042 0.000 2.644 64 c HA 0.424 4.991 4.570 -0.004 0.000 0.417 64 c C 0.683 174.841 174.090 0.114 0.000 1.304 64 c CA 0.052 56.426 56.329 0.075 0.000 2.035 64 c CB 0.035 42.555 42.510 0.017 0.000 2.673 64 c HN 0.587 nan 8.230 nan 0.000 0.602 65 S N 1.131 116.930 115.700 0.165 0.000 2.556 65 S HA 0.437 4.905 4.470 -0.004 0.000 0.271 65 S C -1.323 173.348 174.600 0.117 0.000 1.135 65 S CA -0.586 57.694 58.200 0.133 0.000 0.858 65 S CB 1.186 64.435 63.200 0.082 0.000 1.114 65 S HN 0.812 nan 8.310 nan 0.000 0.468 66 E N 1.559 121.773 120.200 0.023 0.000 2.242 66 E HA 0.612 4.959 4.350 -0.004 0.000 0.275 66 E C -0.959 175.550 176.600 -0.151 0.000 1.002 66 E CA -0.560 55.713 56.400 -0.211 0.000 0.841 66 E CB 1.593 31.177 29.700 -0.193 0.000 1.109 66 E HN 0.470 nan 8.360 nan 0.000 0.394 67 I N 2.300 122.683 120.570 -0.311 0.000 2.569 67 I HA 0.332 4.500 4.170 -0.004 0.000 0.290 67 I C -1.225 174.709 176.117 -0.305 0.000 1.088 67 I CA -0.614 60.597 61.300 -0.148 0.000 1.047 67 I CB 1.221 39.127 38.000 -0.157 0.000 1.237 67 I HN 0.376 nan 8.210 nan 0.000 0.421 68 F N 6.344 126.286 119.950 -0.013 0.000 2.482 68 F HA 0.676 5.201 4.527 -0.004 0.000 0.331 68 F C -0.421 175.403 175.800 0.041 0.000 1.115 68 F CA -0.536 57.461 58.000 -0.006 0.000 0.955 68 F CB 1.665 40.658 39.000 -0.011 0.000 1.136 68 F HN 0.076 nan 8.300 nan 0.000 0.452 69 L N 3.789 125.156 121.223 0.241 0.000 2.422 69 L HA 0.716 5.053 4.340 -0.004 0.000 0.264 69 L C -1.253 175.769 176.870 0.254 0.000 0.984 69 L CA -1.101 53.851 54.840 0.187 0.000 0.819 69 L CB 2.463 44.565 42.059 0.070 0.000 1.330 69 L HN 0.223 nan 8.230 nan 0.000 0.410 70 V N 1.757 121.799 119.914 0.213 0.000 2.448 70 V HA 0.698 4.816 4.120 -0.004 0.000 0.295 70 V C 0.043 176.275 176.094 0.230 0.000 1.025 70 V CA -0.534 61.907 62.300 0.236 0.000 0.859 70 V CB 1.652 33.580 31.823 0.176 0.000 0.988 70 V HN 0.822 nan 8.190 nan 0.000 0.431 71 A N 3.781 126.793 122.820 0.320 0.000 2.304 71 A HA 0.690 5.007 4.320 -0.004 0.000 0.323 71 A C -0.446 177.330 177.584 0.320 0.000 1.195 71 A CA -0.665 51.559 52.037 0.313 0.000 0.826 71 A CB 0.448 19.747 19.000 0.498 0.000 1.184 71 A HN 0.780 nan 8.150 nan 0.000 0.496 72 D N 2.068 122.597 120.400 0.215 0.000 2.210 72 D HA 0.210 4.847 4.640 -0.004 0.000 0.249 72 D C -0.248 176.101 176.300 0.081 0.000 1.062 72 D CA -0.159 53.943 54.000 0.170 0.000 0.891 72 D CB 1.250 42.106 40.800 0.095 0.000 1.186 72 D HN 0.442 nan 8.370 nan 0.000 0.432 73 K N 0.692 121.063 120.400 -0.048 0.000 2.485 73 K HA 0.089 4.407 4.320 -0.004 0.000 0.277 73 K C 0.849 177.327 176.600 -0.204 0.000 0.990 73 K CA 0.242 56.304 56.287 -0.375 0.000 0.994 73 K CB 0.545 32.874 32.500 -0.285 0.000 0.906 73 K HN 0.509 nan 8.250 nan 0.000 0.488 74 T N -1.340 113.070 114.554 -0.240 0.000 2.892 74 T HA 0.168 4.516 4.350 -0.004 0.000 0.280 74 T C 1.006 175.650 174.700 -0.094 0.000 1.004 74 T CA -0.726 61.312 62.100 -0.103 0.000 0.950 74 T CB 0.845 69.679 68.868 -0.058 0.000 1.309 74 T HN 0.554 nan 8.240 nan 0.000 0.592 75 E N 0.112 120.283 120.200 -0.049 0.000 2.274 75 E HA 0.008 4.356 4.350 -0.004 0.000 0.194 75 E C 0.187 176.760 176.600 -0.045 0.000 0.996 75 E CA 0.616 56.992 56.400 -0.040 0.000 0.840 75 E CB 0.054 29.742 29.700 -0.021 0.000 0.772 75 E HN 0.441 nan 8.360 nan 0.000 0.491 76 K N 1.369 121.739 120.400 -0.049 0.000 2.297 76 K HA 0.363 4.680 4.320 -0.004 0.000 0.286 76 K C -0.367 176.190 176.600 -0.071 0.000 1.053 76 K CA -0.487 55.775 56.287 -0.043 0.000 0.940 76 K CB 1.448 33.934 32.500 -0.023 0.000 1.019 76 K HN -0.045 nan 8.250 nan 0.000 0.475 77 A N 1.887 124.677 122.820 -0.050 0.000 2.498 77 A HA 0.386 4.704 4.320 -0.004 0.000 0.239 77 A C 1.345 178.903 177.584 -0.045 0.000 1.068 77 A CA 0.797 52.801 52.037 -0.056 0.000 0.766 77 A CB -0.380 18.606 19.000 -0.023 0.000 1.003 77 A HN 0.973 nan 8.150 nan 0.000 0.497 78 G N 0.725 109.489 108.800 -0.059 0.000 2.267 78 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.257 78 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.257 78 G C 0.243 175.143 174.900 -0.000 0.000 0.998 78 G CA 0.726 45.839 45.100 0.021 0.000 0.620 78 G HN 1.062 nan 8.290 nan 0.000 0.529 79 E N -0.111 120.005 120.200 -0.140 0.000 2.216 79 E HA 0.656 5.003 4.350 -0.004 0.000 0.279 79 E C -0.768 175.575 176.600 -0.428 0.000 0.997 79 E CA -0.873 55.440 56.400 -0.144 0.000 0.817 79 E CB 0.642 30.298 29.700 -0.073 0.000 1.096 79 E HN 0.289 nan 8.360 nan 0.000 0.393 80 Y N 0.712 120.756 120.300 -0.428 0.000 2.562 80 Y HA 0.413 4.961 4.550 -0.004 0.000 0.343 80 Y C -0.008 175.575 175.900 -0.529 0.000 1.025 80 Y CA -0.685 57.090 58.100 -0.542 0.000 1.082 80 Y CB 2.268 40.182 38.460 -0.909 0.000 1.264 80 Y HN 0.501 nan 8.280 nan 0.000 0.478 81 S N 0.669 116.280 115.700 -0.148 0.000 2.549 81 S HA 0.861 5.329 4.470 -0.004 0.000 0.280 81 S C -1.632 172.868 174.600 -0.167 0.000 1.109 81 S CA -0.770 57.310 58.200 -0.200 0.000 0.905 81 S CB 1.808 64.912 63.200 -0.159 0.000 1.081 81 S HN 0.741 nan 8.310 nan 0.000 0.477 82 V N 3.171 122.900 119.914 -0.308 0.000 2.969 82 V HA 0.525 4.643 4.120 -0.004 0.000 0.304 82 V C -1.564 174.354 176.094 -0.293 0.000 1.192 82 V CA -0.924 61.269 62.300 -0.178 0.000 0.962 82 V CB 2.222 34.054 31.823 0.015 0.000 1.045 82 V HN 1.087 nan 8.190 nan 0.000 0.428 83 M N 6.639 126.151 119.600 -0.146 0.000 2.120 83 M HA 0.497 4.975 4.480 -0.004 0.000 0.354 83 M C -1.438 174.904 176.300 0.069 0.000 1.287 83 M CA -0.178 55.087 55.300 -0.059 0.000 1.103 83 M CB 0.908 33.530 32.600 0.036 0.000 1.623 83 M HN 0.721 nan 8.290 nan 0.000 0.471 84 Y N 2.957 123.196 120.300 -0.101 0.000 2.282 84 Y HA 0.133 4.680 4.550 -0.004 0.000 0.317 84 Y C -0.536 175.320 175.900 -0.073 0.000 1.236 84 Y CA -1.045 56.998 58.100 -0.094 0.000 1.134 84 Y CB 0.793 39.162 38.460 -0.153 0.000 1.267 84 Y HN 0.813 nan 8.280 nan 0.000 0.410 85 D N 4.138 124.179 120.400 -0.597 0.000 2.697 85 D HA 0.027 4.665 4.640 -0.004 0.000 0.235 85 D C 0.408 176.628 176.300 -0.134 0.000 1.167 85 D CA 2.914 56.679 54.000 -0.391 0.000 0.656 85 D CB -0.946 39.566 40.800 -0.480 0.000 1.025 85 D HN 1.709 nan 8.370 nan 0.000 0.419 86 G N -0.658 108.101 108.800 -0.067 0.000 2.472 86 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.205 86 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.205 86 G C -0.746 174.197 174.900 0.071 0.000 1.270 86 G CA -0.388 44.727 45.100 0.025 0.000 0.974 86 G HN 0.681 nan 8.290 nan 0.000 0.542 87 F N 2.747 122.673 119.950 -0.040 0.000 2.426 87 F HA 0.646 5.173 4.527 0.000 0.000 0.348 87 F C 0.049 175.826 175.800 -0.039 0.000 1.124 87 F CA -0.985 57.003 58.000 -0.021 0.000 1.008 87 F CB 1.190 40.179 39.000 -0.019 0.000 1.139 87 F HN 0.483 nan 8.300 nan 0.000 0.452 88 N N 3.585 122.039 118.700 -0.410 0.000 2.361 88 N HA 0.275 5.013 4.740 -0.004 0.000 0.302 88 N C -1.115 174.267 175.510 -0.213 0.000 1.074 88 N CA -0.481 52.443 53.050 -0.209 0.000 0.850 88 N CB 2.164 40.573 38.487 -0.130 0.000 1.228 88 N HN 0.490 nan 8.380 nan 0.000 0.491 89 T N 1.435 115.984 114.554 -0.007 0.000 2.863 89 T HA 0.727 5.074 4.350 -0.004 0.000 0.285 89 T C -1.293 173.498 174.700 0.151 0.000 1.009 89 T CA -0.587 61.535 62.100 0.036 0.000 0.989 89 T CB 0.318 69.246 68.868 0.101 0.000 1.004 89 T HN 0.429 nan 8.240 nan 0.000 0.455 90 F N 0.802 120.807 119.950 0.090 0.000 2.643 90 F HA 0.854 5.379 4.527 -0.004 0.000 0.314 90 F C -0.376 175.588 175.800 0.272 0.000 1.096 90 F CA -0.993 57.092 58.000 0.143 0.000 0.953 90 F CB 1.299 40.345 39.000 0.077 0.000 1.345 90 F HN 0.608 nan 8.300 nan 0.000 0.468 91 T N -0.932 113.944 114.554 0.538 0.000 2.887 91 T HA 0.747 5.094 4.350 -0.004 0.000 0.292 91 T C -0.954 174.015 174.700 0.449 0.000 1.087 91 T CA -0.862 61.499 62.100 0.436 0.000 1.009 91 T CB 1.865 70.892 68.868 0.265 0.000 1.203 91 T HN 0.741 nan 8.240 nan 0.000 0.518 92 I N 2.058 122.768 120.570 0.233 0.000 2.331 92 I HA 0.280 4.447 4.170 -0.004 0.000 0.292 92 I C 0.976 177.082 176.117 -0.017 0.000 0.998 92 I CA -0.827 60.430 61.300 -0.071 0.000 1.267 92 I CB 1.285 39.190 38.000 -0.159 0.000 1.386 92 I HN 0.583 nan 8.210 nan 0.000 0.476 93 L N 5.069 126.262 121.223 -0.051 0.000 2.145 93 L HA 0.211 4.548 4.340 -0.004 0.000 0.201 93 L C 0.517 177.385 176.870 -0.004 0.000 1.075 93 L CA 0.849 55.692 54.840 0.006 0.000 0.773 93 L CB -0.179 41.900 42.059 0.032 0.000 0.936 93 L HN 0.509 nan 8.230 nan 0.000 0.451 94 K N -0.324 120.061 120.400 -0.025 0.000 2.523 94 K HA 0.531 4.849 4.320 -0.004 0.000 0.257 94 K C -1.169 175.420 176.600 -0.019 0.000 0.932 94 K CA -0.223 56.085 56.287 0.036 0.000 0.812 94 K CB 2.848 35.439 32.500 0.152 0.000 1.326 94 K HN -0.193 nan 8.250 nan 0.000 0.433 95 T N 0.087 114.559 114.554 -0.137 0.000 2.886 95 T HA 0.215 4.562 4.350 -0.004 0.000 0.330 95 T C -1.239 173.034 174.700 -0.711 0.000 1.488 95 T CA -0.501 61.325 62.100 -0.457 0.000 1.054 95 T CB 1.107 69.705 68.868 -0.451 0.000 1.348 95 T HN 0.705 nan 8.240 nan 0.000 0.489 96 D N 1.376 121.156 120.400 -1.033 0.000 2.469 96 D HA 0.132 4.770 4.640 -0.004 0.000 0.215 96 D C 0.647 176.713 176.300 -0.389 0.000 1.154 96 D CA -0.079 53.518 54.000 -0.672 0.000 0.832 96 D CB -0.195 40.315 40.800 -0.483 0.000 1.008 96 D HN 0.619 nan 8.370 nan 0.000 0.506 97 Y N 0.748 120.993 120.300 -0.092 0.000 2.802 97 Y HA -0.346 4.201 4.550 -0.004 0.000 0.485 97 Y C 1.403 177.325 175.900 0.038 0.000 1.190 97 Y CA 1.382 59.525 58.100 0.071 0.000 2.757 97 Y CB -1.839 36.640 38.460 0.032 0.000 0.919 97 Y HN 0.376 nan 8.280 nan 0.000 0.540 98 D N -0.493 119.965 120.400 0.097 0.000 2.349 98 D HA 0.133 4.771 4.640 -0.004 0.000 0.214 98 D C 0.974 177.264 176.300 -0.018 0.000 1.063 98 D CA 0.909 54.910 54.000 0.002 0.000 0.847 98 D CB -0.115 40.695 40.800 0.017 0.000 0.933 98 D HN 0.632 nan 8.370 nan 0.000 0.513 99 N N -0.977 117.741 118.700 0.030 0.000 2.575 99 N HA 0.042 4.780 4.740 -0.004 0.000 0.258 99 N C -0.440 175.278 175.510 0.347 0.000 1.019 99 N CA 0.162 53.296 53.050 0.141 0.000 0.909 99 N CB 1.020 39.629 38.487 0.202 0.000 1.728 99 N HN 0.236 nan 8.380 nan 0.000 0.604 100 Y N 0.185 120.674 120.300 0.315 0.000 2.576 100 Y HA 0.816 5.363 4.550 -0.004 0.000 0.346 100 Y C -1.066 174.944 175.900 0.184 0.000 1.018 100 Y CA -1.155 57.128 58.100 0.304 0.000 1.050 100 Y CB 1.639 40.171 38.460 0.120 0.000 1.280 100 Y HN -0.111 nan 8.280 nan 0.000 0.474 101 I N 3.008 123.634 120.570 0.093 0.000 2.752 101 I HA 0.512 4.680 4.170 -0.004 0.000 0.295 101 I C -1.839 174.127 176.117 -0.253 0.000 1.219 101 I CA -1.255 59.894 61.300 -0.252 0.000 1.030 101 I CB 2.038 39.602 38.000 -0.728 0.000 1.259 101 I HN 0.828 nan 8.210 nan 0.000 0.423 102 M N 6.997 126.444 119.600 -0.254 0.000 2.253 102 M HA 0.471 4.948 4.480 -0.004 0.000 0.314 102 M C -1.527 174.601 176.300 -0.286 0.000 1.019 102 M CA -0.369 54.851 55.300 -0.133 0.000 0.932 102 M CB 1.825 34.493 32.600 0.114 0.000 1.606 102 M HN 0.335 nan 8.290 nan 0.000 0.430 103 F N 1.293 121.163 119.950 -0.134 0.000 2.492 103 F HA 0.469 4.993 4.527 -0.005 0.000 0.327 103 F C 0.231 176.038 175.800 0.011 0.000 1.079 103 F CA -0.554 57.393 58.000 -0.090 0.000 0.967 103 F CB 1.301 40.125 39.000 -0.293 0.000 1.169 103 F HN 0.471 nan 8.300 nan 0.000 0.472 104 H N 4.226 123.405 119.070 0.181 0.000 2.547 104 H HA 0.581 5.134 4.556 -0.005 0.000 0.342 104 H C -1.884 173.537 175.328 0.155 0.000 1.048 104 H CA -0.655 55.435 56.048 0.070 0.000 1.204 104 H CB 1.937 31.675 29.762 -0.041 0.000 1.493 104 H HN 0.746 nan 8.280 nan 0.000 0.511 105 L N 6.171 127.143 121.223 -0.419 0.000 2.381 105 L HA 0.471 4.809 4.340 -0.004 0.000 0.268 105 L C -1.536 175.115 176.870 -0.365 0.000 0.997 105 L CA -0.816 53.897 54.840 -0.211 0.000 0.818 105 L CB 1.652 43.619 42.059 -0.154 0.000 1.310 105 L HN 0.513 nan 8.230 nan 0.000 0.416 106 I N 4.098 124.559 120.570 -0.183 0.000 2.406 106 I HA 0.346 4.513 4.170 -0.004 0.000 0.290 106 I C -0.512 175.463 176.117 -0.237 0.000 0.999 106 I CA -0.403 60.782 61.300 -0.192 0.000 1.124 106 I CB 1.438 39.416 38.000 -0.038 0.000 1.289 106 I HN 0.658 nan 8.210 nan 0.000 0.441 107 N N 5.786 124.180 118.700 -0.509 0.000 2.430 107 N HA 0.176 4.913 4.740 -0.004 0.000 0.292 107 N C -0.885 174.408 175.510 -0.362 0.000 1.051 107 N CA -0.111 52.620 53.050 -0.532 0.000 0.917 107 N CB 2.162 39.996 38.487 -1.087 0.000 1.164 107 N HN 0.567 nan 8.380 nan 0.000 0.484 108 E N 3.326 123.458 120.200 -0.113 0.000 2.199 108 E HA 0.318 4.666 4.350 -0.004 0.000 0.269 108 E C -1.541 175.070 176.600 0.017 0.000 0.899 108 E CA -0.421 55.965 56.400 -0.024 0.000 0.772 108 E CB 1.290 31.014 29.700 0.040 0.000 1.155 108 E HN 0.592 nan 8.360 nan 0.000 0.408 109 K N 3.622 124.038 120.400 0.027 0.000 2.571 109 K HA 0.144 4.462 4.320 -0.004 0.000 0.252 109 K C -1.163 175.459 176.600 0.037 0.000 0.956 109 K CA -0.337 55.974 56.287 0.040 0.000 0.822 109 K CB 0.849 33.380 32.500 0.052 0.000 1.286 109 K HN 0.514 nan 8.250 nan 0.000 0.439 110 D N 2.882 123.296 120.400 0.023 0.000 2.911 110 D HA -0.178 4.459 4.640 -0.004 0.000 0.227 110 D C 0.609 176.918 176.300 0.015 0.000 1.164 110 D CA 2.425 56.436 54.000 0.017 0.000 0.782 110 D CB -0.984 39.828 40.800 0.020 0.000 1.094 110 D HN 1.062 nan 8.370 nan 0.000 0.425 111 G N -1.152 107.655 108.800 0.011 0.000 2.168 111 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.263 111 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.263 111 G C 0.254 175.165 174.900 0.018 0.000 0.977 111 G CA 0.804 45.908 45.100 0.007 0.000 0.659 111 G HN 0.472 nan 8.290 nan 0.000 0.533 112 K N 0.801 121.221 120.400 0.033 0.000 2.156 112 K HA 0.718 5.036 4.320 -0.004 0.000 0.250 112 K C 0.417 177.050 176.600 0.054 0.000 0.955 112 K CA 0.212 56.530 56.287 0.052 0.000 0.855 112 K CB 1.815 34.360 32.500 0.074 0.000 1.101 112 K HN 0.509 nan 8.250 nan 0.000 0.434 113 T N -1.550 113.042 114.554 0.063 0.000 2.916 113 T HA 0.822 5.170 4.350 -0.004 0.000 0.292 113 T C -0.488 174.289 174.700 0.128 0.000 1.064 113 T CA -0.826 61.282 62.100 0.013 0.000 1.011 113 T CB 0.926 69.787 68.868 -0.011 0.000 1.152 113 T HN 0.497 nan 8.240 nan 0.000 0.510 114 F N -1.363 118.598 119.950 0.019 0.000 2.668 114 F HA 0.707 5.231 4.527 -0.004 0.000 0.309 114 F C -1.208 174.586 175.800 -0.009 0.000 1.117 114 F CA -1.288 56.718 58.000 0.010 0.000 0.951 114 F CB 1.389 40.389 39.000 -0.000 0.000 1.323 114 F HN 0.657 nan 8.300 nan 0.000 0.451 115 Q N 2.125 122.055 119.800 0.215 0.000 2.222 115 Q HA 0.705 5.042 4.340 -0.004 0.000 0.252 115 Q C -1.347 174.752 176.000 0.164 0.000 0.926 115 Q CA -0.924 54.909 55.803 0.049 0.000 0.899 115 Q CB 2.647 31.433 28.738 0.080 0.000 1.250 115 Q HN 0.679 nan 8.270 nan 0.000 0.441 116 L N 2.581 123.790 121.223 -0.022 0.000 2.362 116 L HA 0.573 4.911 4.340 -0.004 0.000 0.275 116 L C -0.783 176.047 176.870 -0.066 0.000 0.998 116 L CA -0.523 54.327 54.840 0.017 0.000 0.820 116 L CB 1.687 43.752 42.059 0.010 0.000 1.270 116 L HN 0.550 nan 8.230 nan 0.000 0.415 117 M N 2.799 122.425 119.600 0.044 0.000 2.465 117 M HA 0.466 4.943 4.480 -0.004 0.000 0.316 117 M C -1.105 175.375 176.300 0.301 0.000 1.121 117 M CA -0.514 54.865 55.300 0.132 0.000 0.934 117 M CB 2.721 35.347 32.600 0.044 0.000 1.692 117 M HN 0.455 nan 8.290 nan 0.000 0.444 118 E N 2.187 122.546 120.200 0.265 0.000 2.275 118 E HA 0.476 4.824 4.350 -0.004 0.000 0.270 118 E C -1.809 174.657 176.600 -0.223 0.000 0.882 118 E CA -0.876 55.546 56.400 0.036 0.000 0.758 118 E CB 3.211 32.844 29.700 -0.112 0.000 1.195 118 E HN 0.363 nan 8.360 nan 0.000 0.419 119 L N 3.932 124.819 121.223 -0.560 0.000 2.280 119 L HA 0.426 4.764 4.340 -0.004 0.000 0.287 119 L C -1.727 175.130 176.870 -0.021 0.000 1.023 119 L CA -0.403 54.090 54.840 -0.578 0.000 0.819 119 L CB 0.213 41.621 42.059 -1.084 0.000 1.212 119 L HN 0.378 nan 8.230 nan 0.000 0.420 120 Y N 2.895 123.184 120.300 -0.018 0.000 2.528 120 Y HA 0.864 5.412 4.550 -0.004 0.000 0.335 120 Y C 0.727 176.822 175.900 0.326 0.000 1.093 120 Y CA -1.509 56.675 58.100 0.140 0.000 1.134 120 Y CB 1.984 40.480 38.460 0.060 0.000 1.253 120 Y HN 0.654 nan 8.280 nan 0.000 0.478 121 G N 0.825 110.024 108.800 0.665 0.000 2.574 121 G HA2 0.418 4.376 3.960 -0.004 0.000 0.299 121 G HA3 0.418 4.376 3.960 -0.004 0.000 0.299 121 G C 0.124 175.388 174.900 0.607 0.000 1.298 121 G CA -0.786 44.669 45.100 0.592 0.000 0.952 121 G HN 0.394 nan 8.290 nan 0.000 0.477 122 R N -0.181 120.486 120.500 0.279 0.000 2.189 122 R HA 0.080 4.418 4.340 -0.004 0.000 0.218 122 R C 0.795 177.208 176.300 0.189 0.000 1.074 122 R CA 0.808 56.913 56.100 0.009 0.000 0.991 122 R CB -0.110 30.071 30.300 -0.198 0.000 0.883 122 R HN 0.456 nan 8.270 nan 0.000 0.457 123 K N -1.315 119.127 120.400 0.070 0.000 2.280 123 K HA 0.468 4.785 4.320 -0.004 0.000 0.234 123 K C 0.575 176.812 176.600 -0.606 0.000 1.028 123 K CA -0.172 55.963 56.287 -0.254 0.000 0.882 123 K CB 1.446 33.849 32.500 -0.161 0.000 1.194 123 K HN -0.173 nan 8.250 nan 0.000 0.458 124 A N 0.397 122.598 122.820 -1.033 0.000 2.209 124 A HA -0.064 4.254 4.320 -0.004 0.000 0.212 124 A C 0.218 177.622 177.584 -0.299 0.000 1.158 124 A CA 1.353 52.864 52.037 -0.878 0.000 0.742 124 A CB -0.201 18.369 19.000 -0.717 0.000 0.790 124 A HN 0.635 nan 8.150 nan 0.000 0.472 125 D N -2.198 118.085 120.400 -0.195 0.000 2.579 125 D HA 0.690 5.327 4.640 -0.004 0.000 0.257 125 D C -1.237 175.049 176.300 -0.024 0.000 1.176 125 D CA -0.307 53.648 54.000 -0.076 0.000 0.914 125 D CB 1.341 42.097 40.800 -0.072 0.000 1.431 125 D HN 0.027 nan 8.370 nan 0.000 0.454 126 L N 1.354 122.581 121.223 0.007 0.000 2.350 126 L HA 0.449 4.787 4.340 -0.004 0.000 0.260 126 L C 0.015 176.893 176.870 0.012 0.000 1.015 126 L CA -1.132 53.726 54.840 0.030 0.000 0.821 126 L CB 1.872 43.963 42.059 0.054 0.000 1.370 126 L HN 0.465 nan 8.230 nan 0.000 0.416 127 N N -0.788 117.921 118.700 0.015 0.000 2.326 127 N HA 0.001 4.738 4.740 -0.004 0.000 0.239 127 N C 0.802 176.314 175.510 0.003 0.000 1.301 127 N CA 0.159 53.213 53.050 0.007 0.000 0.909 127 N CB 0.493 38.985 38.487 0.009 0.000 1.156 127 N HN 0.626 nan 8.380 nan 0.000 0.462 128 S N -1.484 114.219 115.700 0.004 0.000 2.402 128 S HA -0.205 4.262 4.470 -0.004 0.000 0.229 128 S C 1.303 175.905 174.600 0.004 0.000 1.021 128 S CA 1.135 59.340 58.200 0.008 0.000 0.974 128 S CB -0.540 62.665 63.200 0.008 0.000 0.800 128 S HN 0.692 nan 8.310 nan 0.000 0.484 129 D N 1.959 122.356 120.400 -0.004 0.000 2.084 129 D HA -0.046 4.591 4.640 -0.004 0.000 0.194 129 D C 1.758 178.038 176.300 -0.034 0.000 0.990 129 D CA 1.439 55.431 54.000 -0.013 0.000 0.826 129 D CB -0.461 40.330 40.800 -0.014 0.000 0.971 129 D HN 0.514 nan 8.370 nan 0.000 0.453 130 I N 0.100 120.635 120.570 -0.059 0.000 2.226 130 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 130 I C 2.441 178.532 176.117 -0.044 0.000 1.100 130 I CA 0.979 62.203 61.300 -0.126 0.000 1.374 130 I CB -0.154 37.745 38.000 -0.167 0.000 1.057 130 I HN -0.001 nan 8.210 nan 0.000 0.413 131 K N 0.691 121.092 120.400 0.002 0.000 2.026 131 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 131 K C 2.022 178.688 176.600 0.110 0.000 1.048 131 K CA 1.532 57.856 56.287 0.062 0.000 0.929 131 K CB -0.163 32.366 32.500 0.048 0.000 0.713 131 K HN 0.345 nan 8.250 nan 0.000 0.439 132 E N 0.897 121.131 120.200 0.057 0.000 2.077 132 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 132 E C 1.901 178.527 176.600 0.044 0.000 0.989 132 E CA 1.275 57.704 56.400 0.048 0.000 0.800 132 E CB 0.063 29.778 29.700 0.023 0.000 0.746 132 E HN 0.201 nan 8.360 nan 0.000 0.452 133 K N 0.112 120.528 120.400 0.027 0.000 2.063 133 K HA -0.184 4.134 4.320 -0.004 0.000 0.208 133 K C 1.942 178.575 176.600 0.056 0.000 1.048 133 K CA 1.338 57.634 56.287 0.015 0.000 0.928 133 K CB -0.257 32.222 32.500 -0.034 0.000 0.713 133 K HN 0.080 nan 8.250 nan 0.000 0.442 134 F N 1.214 121.135 119.950 -0.050 0.000 2.134 134 F HA -0.221 4.303 4.527 -0.004 0.000 0.299 134 F C 1.868 177.671 175.800 0.005 0.000 1.097 134 F CA 1.129 59.114 58.000 -0.023 0.000 1.264 134 F CB -0.272 38.716 39.000 -0.020 0.000 1.001 134 F HN -0.267 nan 8.300 nan 0.000 0.479 135 V N 0.774 120.720 119.914 0.053 0.000 2.332 135 V HA -0.306 3.811 4.120 -0.004 0.000 0.248 135 V C 2.530 178.570 176.094 -0.090 0.000 1.055 135 V CA 1.969 64.242 62.300 -0.044 0.000 1.038 135 V CB -0.661 31.189 31.823 0.045 0.000 0.651 135 V HN 0.238 nan 8.190 nan 0.000 0.450 136 K N -0.329 120.042 120.400 -0.049 0.000 2.148 136 K HA -0.004 4.314 4.320 -0.004 0.000 0.204 136 K C 2.073 178.641 176.600 -0.054 0.000 1.050 136 K CA 1.082 57.345 56.287 -0.040 0.000 0.942 136 K CB -0.411 32.077 32.500 -0.019 0.000 0.724 136 K HN 0.397 nan 8.250 nan 0.000 0.446 137 L N 0.253 121.425 121.223 -0.085 0.000 2.093 137 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 137 L C 2.619 179.476 176.870 -0.021 0.000 1.085 137 L CA 0.826 55.641 54.840 -0.042 0.000 0.755 137 L CB -0.434 41.583 42.059 -0.069 0.000 0.904 137 L HN 0.161 nan 8.230 nan 0.000 0.435 138 C N 0.157 119.303 119.300 -0.257 0.000 2.413 138 C HA -0.191 4.266 4.460 -0.004 0.000 0.277 138 C C 2.624 177.603 174.990 -0.018 0.000 1.228 138 C CA 0.978 59.872 59.018 -0.207 0.000 1.731 138 C CB -0.782 26.755 27.740 -0.337 0.000 2.042 138 C HN 0.520 nan 8.230 nan 0.000 0.468 139 E N 0.379 120.556 120.200 -0.038 0.000 2.153 139 E HA -0.213 4.134 4.350 -0.004 0.000 0.194 139 E C 1.933 178.531 176.600 -0.003 0.000 0.988 139 E CA 1.110 57.503 56.400 -0.011 0.000 0.811 139 E CB -0.216 29.473 29.700 -0.019 0.000 0.746 139 E HN 0.674 nan 8.360 nan 0.000 0.466 140 E N -0.270 119.925 120.200 -0.007 0.000 2.265 140 E HA -0.154 4.193 4.350 -0.004 0.000 0.196 140 E C 1.002 177.495 176.600 -0.177 0.000 0.996 140 E CA 0.804 57.156 56.400 -0.079 0.000 0.832 140 E CB 0.012 29.654 29.700 -0.096 0.000 0.756 140 E HN 0.388 nan 8.360 nan 0.000 0.491 141 H N -1.478 117.567 119.070 -0.041 0.000 2.520 141 H HA 0.236 4.789 4.556 -0.005 0.000 0.284 141 H C 0.947 176.285 175.328 0.016 0.000 1.037 141 H CA 0.471 56.513 56.048 -0.011 0.000 1.168 141 H CB 1.032 30.806 29.762 0.020 0.000 1.497 141 H HN 0.242 nan 8.280 nan 0.000 0.547 142 G N 0.819 109.664 108.800 0.074 0.000 2.143 142 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.249 142 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.249 142 G C 0.113 175.049 174.900 0.060 0.000 0.981 142 G CA 0.046 45.179 45.100 0.055 0.000 0.665 142 G HN 0.361 nan 8.290 nan 0.000 0.528 143 I N 2.552 123.159 120.570 0.063 0.000 2.297 143 I HA 0.388 4.555 4.170 -0.004 0.000 0.291 143 I C 1.337 177.463 176.117 0.015 0.000 1.033 143 I CA -0.995 60.329 61.300 0.040 0.000 1.253 143 I CB 0.665 38.684 38.000 0.030 0.000 1.396 143 I HN 0.312 nan 8.210 nan 0.000 0.476 144 I N 3.047 123.627 120.570 0.017 0.000 2.823 144 I HA 0.202 4.370 4.170 -0.004 0.000 0.290 144 I C 1.380 177.504 176.117 0.011 0.000 1.091 144 I CA -0.552 60.755 61.300 0.011 0.000 1.365 144 I CB 0.799 38.806 38.000 0.012 0.000 1.427 144 I HN 0.635 nan 8.210 nan 0.000 0.583 145 K N 2.072 122.478 120.400 0.010 0.000 2.113 145 K HA -0.192 4.126 4.320 -0.004 0.000 0.208 145 K C 1.559 178.175 176.600 0.026 0.000 1.047 145 K CA 2.243 58.540 56.287 0.018 0.000 0.928 145 K CB 0.037 32.546 32.500 0.016 0.000 0.716 145 K HN 0.761 nan 8.250 nan 0.000 0.446 146 E N 0.297 120.509 120.200 0.021 0.000 2.409 146 E HA -0.090 4.258 4.350 -0.004 0.000 0.198 146 E C 0.518 177.133 176.600 0.025 0.000 1.024 146 E CA 0.677 57.090 56.400 0.022 0.000 0.861 146 E CB 0.061 29.770 29.700 0.015 0.000 0.788 146 E HN 0.258 nan 8.360 nan 0.000 0.521 147 N N -0.090 118.626 118.700 0.026 0.000 2.279 147 N HA 0.203 4.940 4.740 -0.004 0.000 0.226 147 N C -0.869 174.669 175.510 0.047 0.000 1.126 147 N CA 0.072 53.138 53.050 0.027 0.000 0.846 147 N CB 0.502 39.001 38.487 0.019 0.000 1.050 147 N HN 0.094 nan 8.380 nan 0.000 0.502 148 I N 1.028 121.636 120.570 0.063 0.000 2.418 148 I HA 0.390 4.558 4.170 -0.004 0.000 0.287 148 I C -0.462 175.717 176.117 0.103 0.000 1.008 148 I CA -0.572 60.793 61.300 0.108 0.000 1.104 148 I CB 1.777 39.851 38.000 0.123 0.000 1.264 148 I HN -0.248 nan 8.210 nan 0.000 0.438 149 I N 4.736 125.374 120.570 0.114 0.000 2.404 149 I HA 0.225 4.393 4.170 -0.004 0.000 0.293 149 I C -0.362 175.817 176.117 0.103 0.000 0.992 149 I CA -0.541 60.816 61.300 0.095 0.000 1.149 149 I CB 1.747 39.797 38.000 0.084 0.000 1.315 149 I HN 0.505 nan 8.210 nan 0.000 0.446 150 D N 6.888 127.337 120.400 0.081 0.000 2.393 150 D HA 0.192 4.829 4.640 -0.004 0.000 0.232 150 D C 0.714 177.053 176.300 0.065 0.000 1.192 150 D CA -0.083 53.959 54.000 0.069 0.000 0.882 150 D CB 0.865 41.695 40.800 0.050 0.000 1.038 150 D HN 0.436 nan 8.370 nan 0.000 0.499 151 L N 2.766 124.040 121.223 0.086 0.000 2.551 151 L HA -0.050 4.287 4.340 -0.004 0.000 0.228 151 L C 2.350 179.231 176.870 0.018 0.000 1.153 151 L CA 0.935 55.830 54.840 0.092 0.000 0.851 151 L CB -0.525 41.646 42.059 0.187 0.000 0.959 151 L HN 0.477 nan 8.230 nan 0.000 0.451 152 T N -3.248 111.313 114.554 0.012 0.000 3.007 152 T HA -0.144 4.203 4.350 -0.004 0.000 0.270 152 T C 1.357 176.038 174.700 -0.031 0.000 1.107 152 T CA 0.802 62.890 62.100 -0.021 0.000 1.118 152 T CB -0.124 68.732 68.868 -0.019 0.000 0.889 152 T HN 0.134 nan 8.240 nan 0.000 0.506 153 K N 2.178 122.570 120.400 -0.013 0.000 2.570 153 K HA 0.286 4.604 4.320 -0.004 0.000 0.210 153 K C 0.383 176.973 176.600 -0.017 0.000 1.048 153 K CA -0.161 56.117 56.287 -0.014 0.000 1.167 153 K CB 0.795 33.296 32.500 0.002 0.000 0.892 153 K HN 0.654 nan 8.250 nan 0.000 0.480 154 T N -3.347 111.182 114.554 -0.041 0.000 2.865 154 T HA 0.303 4.651 4.350 -0.004 0.000 0.294 154 T C -0.687 173.929 174.700 -0.140 0.000 1.119 154 T CA -1.087 60.981 62.100 -0.052 0.000 1.007 154 T CB 1.223 70.095 68.868 0.006 0.000 1.225 154 T HN -0.081 nan 8.240 nan 0.000 0.515 155 N N 0.505 119.116 118.700 -0.148 0.000 2.406 155 N HA 0.192 4.929 4.740 -0.004 0.000 0.265 155 N C 0.524 175.682 175.510 -0.587 0.000 1.203 155 N CA -0.264 52.645 53.050 -0.235 0.000 0.945 155 N CB 0.192 38.604 38.487 -0.125 0.000 1.165 155 N HN 0.559 nan 8.380 nan 0.000 0.485 156 R N 2.257 122.334 120.500 -0.703 0.000 2.388 156 R HA 0.166 4.503 4.340 -0.004 0.000 0.247 156 R C 0.099 175.983 176.300 -0.694 0.000 0.931 156 R CA -0.117 55.222 56.100 -1.267 0.000 1.082 156 R CB -0.348 29.555 30.300 -0.662 0.000 1.135 156 R HN 0.648 nan 8.270 nan 0.000 0.525 157 c N 0.683 119.036 118.600 -0.412 0.000 4.365 157 c HA -0.147 4.421 4.570 -0.004 0.000 0.299 157 c C 1.685 175.597 174.090 -0.296 0.000 1.409 157 c CA -0.076 56.084 56.329 -0.282 0.000 2.007 157 c CB -2.702 39.670 42.510 -0.229 0.000 1.264 157 c HN 0.584 nan 8.230 nan 0.000 0.777 158 L N 0.391 121.494 121.223 -0.200 0.000 2.191 158 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 158 L C 2.557 179.363 176.870 -0.108 0.000 1.103 158 L CA 2.317 57.094 54.840 -0.106 0.000 0.769 158 L CB -0.425 41.619 42.059 -0.025 0.000 0.908 158 L HN 0.704 nan 8.230 nan 0.000 0.438 159 K N 0.396 120.722 120.400 -0.122 0.000 2.288 159 K HA -0.012 4.305 4.320 -0.004 0.000 0.201 159 K C 1.865 178.397 176.600 -0.113 0.000 1.048 159 K CA 1.106 57.338 56.287 -0.091 0.000 0.956 159 K CB -0.214 32.243 32.500 -0.072 0.000 0.746 159 K HN 0.158 nan 8.250 nan 0.000 0.461 160 A N 1.555 124.245 122.820 -0.217 0.000 2.208 160 A HA 0.058 4.376 4.320 -0.004 0.000 0.209 160 A C 0.859 178.333 177.584 -0.183 0.000 1.161 160 A CA -0.055 51.838 52.037 -0.239 0.000 0.782 160 A CB -0.272 18.462 19.000 -0.443 0.000 0.816 160 A HN 0.212 nan 8.150 nan 0.000 0.477 161 R N 0.000 120.396 120.500 -0.174 0.000 2.786 161 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 161 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 161 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535