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 1rz1_1_B DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.342 176.300 0.071 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.821 40.800 0.035 0.000 0.688 3 D N -0.039 120.400 120.400 0.066 0.000 2.178 3 D HA -0.072 4.568 4.640 0.000 0.000 0.201 3 D C 1.728 178.114 176.300 0.142 0.000 0.980 3 D CA 0.850 54.916 54.000 0.110 0.000 0.842 3 D CB 0.194 41.039 40.800 0.075 0.000 0.948 3 D HN 0.216 nan 8.370 nan 0.000 0.472 4 R N -0.134 120.418 120.500 0.087 0.000 2.075 4 R HA -0.082 4.258 4.340 0.000 0.000 0.232 4 R C 2.147 178.481 176.300 0.057 0.000 1.126 4 R CA 0.564 56.701 56.100 0.061 0.000 0.963 4 R CB -0.327 29.994 30.300 0.035 0.000 0.858 4 R HN 0.147 nan 8.270 nan 0.000 0.435 5 L N 0.387 121.652 121.223 0.070 0.000 2.042 5 L HA -0.171 4.169 4.340 0.000 0.000 0.210 5 L C 1.959 178.882 176.870 0.088 0.000 1.076 5 L CA 1.717 56.595 54.840 0.062 0.000 0.749 5 L CB -0.696 41.401 42.059 0.064 0.000 0.893 5 L HN 0.150 nan 8.230 nan 0.000 0.432 6 F N 0.204 120.150 119.950 -0.007 0.000 2.134 6 F HA -0.168 4.359 4.527 0.000 0.000 0.299 6 F C 2.580 178.377 175.800 -0.005 0.000 1.097 6 F CA 1.632 59.629 58.000 -0.006 0.000 1.264 6 F CB -0.269 38.729 39.000 -0.004 0.000 1.001 6 F HN -0.012 nan 8.300 nan 0.000 0.479 7 R N 0.115 120.596 120.500 -0.032 0.000 2.075 7 R HA -0.151 4.189 4.340 0.000 0.000 0.232 7 R C 1.995 178.208 176.300 -0.144 0.000 1.126 7 R CA 1.429 57.462 56.100 -0.111 0.000 0.963 7 R CB -0.492 29.822 30.300 0.022 0.000 0.858 7 R HN 0.287 nan 8.270 nan 0.000 0.435 8 N N 0.809 119.449 118.700 -0.099 0.000 2.069 8 N HA -0.112 4.628 4.740 0.000 0.000 0.191 8 N C 0.767 176.186 175.510 -0.151 0.000 1.031 8 N CA 1.246 54.224 53.050 -0.120 0.000 0.852 8 N CB -0.525 37.915 38.487 -0.078 0.000 1.018 8 N HN 0.192 nan 8.380 nan 0.000 0.423 12 K N 0.382 120.706 120.400 -0.126 0.000 2.486 12 K HA 0.230 4.550 4.320 0.000 0.000 0.194 12 K C -0.152 176.634 176.600 0.309 0.000 1.033 12 K CA -0.305 55.993 56.287 0.019 0.000 1.004 12 K CB -0.051 32.476 32.500 0.045 0.000 0.798 12 K HN 0.353 nan 8.250 nan 0.000 0.495 13 F N 1.810 121.810 119.950 0.082 0.000 2.350 13 F HA 0.377 4.904 4.527 0.000 0.000 0.365 13 F C 0.075 175.980 175.800 0.176 0.000 1.122 13 F CA -1.479 56.588 58.000 0.112 0.000 1.139 13 F CB 0.425 39.449 39.000 0.040 0.000 1.220 13 F HN -0.068 nan 8.300 nan 0.000 0.499 14 A N 4.289 126.981 122.820 -0.213 0.000 2.445 14 A HA 0.580 4.900 4.320 0.000 0.000 0.242 14 A C 0.112 177.492 177.584 -0.339 0.000 1.075 14 A CA 0.477 52.438 52.037 -0.128 0.000 0.777 14 A CB 0.014 18.876 19.000 -0.230 0.000 1.013 14 A HN 0.872 nan 8.150 nan 0.000 0.493 15 T N -0.865 113.668 114.554 -0.036 0.000 2.864 15 T HA 0.701 5.051 4.350 0.000 0.000 0.299 15 T C 0.358 175.130 174.700 0.120 0.000 1.166 15 T CA -0.135 61.979 62.100 0.024 0.000 1.007 15 T CB 1.118 70.083 68.868 0.162 0.000 1.219 15 T HN 1.366 nan 8.240 nan 0.000 0.506 16 G N -0.299 108.574 108.800 0.122 0.000 2.570 16 G HA2 0.548 4.508 3.960 0.000 0.000 0.276 16 G HA3 0.548 4.508 3.960 0.000 0.000 0.276 16 G C -0.944 174.052 174.900 0.159 0.000 1.346 16 G CA -0.660 44.523 45.100 0.139 0.000 1.034 16 G HN 0.958 nan 8.290 nan 0.000 0.512 17 V N -0.073 119.915 119.914 0.124 0.000 2.638 17 V HA 0.613 4.733 4.120 0.000 0.000 0.306 17 V C 0.256 176.365 176.094 0.026 0.000 1.052 17 V CA -0.393 61.964 62.300 0.094 0.000 0.885 17 V CB 1.475 33.384 31.823 0.144 0.000 0.999 17 V HN 1.184 nan 8.190 nan 0.000 0.424 18 T N 1.395 115.939 114.554 -0.017 0.000 2.942 18 T HA 0.825 5.175 4.350 0.000 0.000 0.289 18 T C -0.859 173.791 174.700 -0.084 0.000 1.044 18 T CA -0.779 61.264 62.100 -0.095 0.000 1.023 18 T CB 2.006 70.739 68.868 -0.225 0.000 1.123 18 T HN 0.341 nan 8.240 nan 0.000 0.512 19 V N 2.843 122.677 119.914 -0.134 0.000 2.409 19 V HA 0.408 4.528 4.120 0.000 0.000 0.291 19 V C -0.255 175.719 176.094 -0.199 0.000 1.020 19 V CA -1.064 61.116 62.300 -0.200 0.000 0.848 19 V CB 1.276 32.873 31.823 -0.376 0.000 0.990 19 V HN 0.786 nan 8.190 nan 0.000 0.430 20 I N 4.987 125.458 120.570 -0.165 0.000 2.416 20 I HA 0.398 4.568 4.170 0.000 0.000 0.288 20 I C 0.707 176.744 176.117 -0.134 0.000 1.051 20 I CA 0.365 61.591 61.300 -0.122 0.000 1.375 20 I CB 1.191 39.106 38.000 -0.141 0.000 1.407 20 I HN 0.787 nan 8.210 nan 0.000 0.516 21 T N 1.837 116.345 114.554 -0.078 0.000 2.924 21 T HA 0.778 5.128 4.350 0.000 0.000 0.291 21 T C -0.204 174.479 174.700 -0.028 0.000 1.045 21 T CA -0.736 61.313 62.100 -0.085 0.000 1.015 21 T CB 2.757 71.563 68.868 -0.103 0.000 1.103 21 T HN 0.635 nan 8.240 nan 0.000 0.496 22 T N -0.319 114.209 114.554 -0.042 0.000 2.739 22 T HA 0.478 4.828 4.350 0.000 0.000 0.303 22 T C -2.166 172.516 174.700 -0.030 0.000 1.389 22 T CA -0.642 61.446 62.100 -0.021 0.000 1.001 22 T CB 2.050 70.918 68.868 -0.000 0.000 1.436 22 T HN 0.841 nan 8.240 nan 0.000 0.500 23 E N 1.803 121.992 120.200 -0.019 0.000 2.224 23 E HA 0.566 4.916 4.350 0.000 0.000 0.265 23 E C -1.872 174.745 176.600 0.028 0.000 0.878 23 E CA -0.689 55.701 56.400 -0.016 0.000 0.759 23 E CB 1.642 31.303 29.700 -0.065 0.000 1.164 23 E HN 0.386 nan 8.360 nan 0.000 0.414 24 L N 4.881 126.155 121.223 0.085 0.000 2.376 24 L HA 0.364 4.704 4.340 0.000 0.000 0.275 24 L C -0.417 176.487 176.870 0.057 0.000 0.987 24 L CA -0.265 54.612 54.840 0.062 0.000 0.828 24 L CB 1.165 43.254 42.059 0.050 0.000 1.249 24 L HN 0.605 nan 8.230 nan 0.000 0.409 25 N N 3.986 122.700 118.700 0.023 0.000 2.710 25 N HA -0.250 4.490 4.740 0.000 0.000 0.249 25 N C 1.080 176.588 175.510 -0.002 0.000 1.059 25 N CA 1.209 54.266 53.050 0.012 0.000 0.720 25 N CB -1.114 37.385 38.487 0.019 0.000 0.983 25 N HN 1.160 nan 8.380 nan 0.000 0.544 26 G N -1.626 107.163 108.800 -0.018 0.000 2.284 26 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 26 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 26 G C 0.302 175.157 174.900 -0.076 0.000 0.997 26 G CA 0.984 46.058 45.100 -0.043 0.000 0.621 26 G HN 1.247 nan 8.290 nan 0.000 0.534 27 A N 0.259 123.042 122.820 -0.062 0.000 2.450 27 A HA 0.624 4.944 4.320 0.000 0.000 0.255 27 A C 0.471 177.882 177.584 -0.289 0.000 1.096 27 A CA 0.412 52.351 52.037 -0.163 0.000 0.778 27 A CB 0.894 19.835 19.000 -0.098 0.000 1.031 27 A HN 1.136 nan 8.150 nan 0.000 0.494 28 V N 5.313 124.961 119.914 -0.443 0.000 2.407 28 V HA 0.292 4.412 4.120 0.000 0.000 0.278 28 V C -0.005 175.734 176.094 -0.592 0.000 1.037 28 V CA -0.300 61.699 62.300 -0.502 0.000 0.900 28 V CB 0.591 31.947 31.823 -0.778 0.000 0.983 28 V HN 0.902 nan 8.190 nan 0.000 0.459 29 H N 2.863 121.860 119.070 -0.122 0.000 2.524 29 H HA 0.736 5.292 4.556 0.000 0.000 0.353 29 H C 0.223 175.533 175.328 -0.031 0.000 1.136 29 H CA -0.207 55.828 56.048 -0.021 0.000 1.193 29 H CB 2.561 32.310 29.762 -0.021 0.000 1.558 29 H HN 0.806 nan 8.280 nan 0.000 0.515 33 A N 2.680 125.502 122.820 0.004 0.000 2.455 33 A HA 0.765 5.085 4.320 0.000 0.000 0.300 33 A C 0.391 178.003 177.584 0.046 0.000 1.040 33 A CA -0.784 51.270 52.037 0.029 0.000 0.697 33 A CB 1.092 20.114 19.000 0.037 0.000 1.265 33 A HN 0.784 nan 8.150 nan 0.000 0.407 34 N N 0.985 119.730 118.700 0.075 0.000 2.181 34 N HA 0.144 4.884 4.740 0.000 0.000 0.207 34 N C 0.398 176.033 175.510 0.209 0.000 1.182 34 N CA 0.652 53.787 53.050 0.141 0.000 0.893 34 N CB 0.591 39.157 38.487 0.132 0.000 1.032 34 N HN 0.687 nan 8.380 nan 0.000 0.513 35 A N 0.914 123.840 122.820 0.178 0.000 2.990 35 A HA 0.447 4.767 4.320 0.000 0.000 0.282 35 A C -0.848 176.874 177.584 0.230 0.000 1.688 35 A CA -0.478 51.660 52.037 0.169 0.000 1.391 35 A CB -1.264 17.798 19.000 0.103 0.000 1.112 35 A HN 0.442 nan 8.150 nan 0.000 0.588 39 V N 2.498 122.368 119.914 -0.074 0.000 2.870 39 V HA 0.523 4.643 4.120 0.000 0.000 0.232 39 V C 0.894 176.977 176.094 -0.019 0.000 1.161 39 V CA 0.896 63.170 62.300 -0.042 0.000 1.204 39 V CB 0.724 32.534 31.823 -0.022 0.000 1.003 39 V HN 0.822 nan 8.190 nan 0.000 0.499 40 S N -1.215 114.481 115.700 -0.005 0.000 2.548 40 S HA 0.509 4.979 4.470 0.000 0.000 0.286 40 S C -0.074 174.530 174.600 0.008 0.000 1.098 40 S CA -0.443 57.758 58.200 0.002 0.000 0.930 40 S CB 2.035 65.239 63.200 0.006 0.000 1.070 40 S HN 0.122 nan 8.310 nan 0.000 0.480 41 L N 3.353 124.581 121.223 0.008 0.000 2.130 41 L HA 0.523 4.863 4.340 0.000 0.000 0.200 41 L C 0.042 176.918 176.870 0.011 0.000 1.075 41 L CA 1.336 56.182 54.840 0.011 0.000 0.768 41 L CB -0.276 41.789 42.059 0.009 0.000 0.933 41 L HN 0.677 nan 8.230 nan 0.000 0.451 42 N N 1.202 119.907 118.700 0.008 0.000 2.524 42 N HA 0.365 5.105 4.740 0.000 0.000 0.261 42 N C -2.413 173.102 175.510 0.008 0.000 0.998 42 N CA -0.942 52.113 53.050 0.008 0.000 0.915 42 N CB 1.312 39.803 38.487 0.007 0.000 1.187 42 N HN 0.178 nan 8.380 nan 0.000 0.507 43 P HA 0.253 nan 4.420 nan 0.000 0.277 43 P C -0.543 176.765 177.300 0.013 0.000 1.271 43 P CA -0.436 62.670 63.100 0.010 0.000 0.795 43 P CB 1.482 33.188 31.700 0.010 0.000 1.101 44 K N 0.777 121.185 120.400 0.014 0.000 2.278 44 K HA 0.327 4.647 4.320 0.000 0.000 0.289 44 K C -0.269 176.346 176.600 0.024 0.000 1.080 44 K CA 0.023 56.321 56.287 0.019 0.000 0.934 44 K CB -0.391 32.121 32.500 0.019 0.000 1.093 44 K HN 0.326 nan 8.250 nan 0.000 0.459 45 L N 2.554 123.794 121.223 0.027 0.000 2.354 45 L HA 0.637 4.977 4.340 0.000 0.000 0.269 45 L C -0.465 176.431 176.870 0.043 0.000 1.005 45 L CA -1.216 53.646 54.840 0.038 0.000 0.819 45 L CB 1.863 43.941 42.059 0.033 0.000 1.311 45 L HN 0.204 nan 8.230 nan 0.000 0.423 46 V N 2.610 122.573 119.914 0.082 0.000 3.130 46 V HA 0.606 4.726 4.120 0.000 0.000 0.310 46 V C -1.181 175.006 176.094 0.154 0.000 1.158 46 V CA -0.620 61.736 62.300 0.094 0.000 1.029 46 V CB 3.173 35.140 31.823 0.240 0.000 1.057 46 V HN 0.599 nan 8.190 nan 0.000 0.436 47 L N 3.137 124.411 121.223 0.085 0.000 2.431 47 L HA 0.880 5.220 4.340 0.000 0.000 0.266 47 L C -1.654 175.326 176.870 0.184 0.000 0.978 47 L CA -0.410 54.517 54.840 0.145 0.000 0.822 47 L CB 2.057 44.139 42.059 0.037 0.000 1.310 47 L HN 0.524 nan 8.230 nan 0.000 0.409 48 V N 2.847 122.883 119.914 0.203 0.000 2.914 48 V HA 0.707 4.827 4.120 0.000 0.000 0.314 48 V C -0.851 175.335 176.094 0.152 0.000 1.084 48 V CA -0.195 62.199 62.300 0.157 0.000 0.963 48 V CB 2.545 34.353 31.823 -0.024 0.000 1.025 48 V HN 0.826 nan 8.190 nan 0.000 0.432 49 S N 5.397 121.194 115.700 0.162 0.000 2.552 49 S HA 0.749 5.219 4.470 0.000 0.000 0.314 49 S C -1.092 173.690 174.600 0.303 0.000 1.099 49 S CA -0.485 57.840 58.200 0.207 0.000 1.070 49 S CB 0.778 64.058 63.200 0.134 0.000 0.998 49 S HN 0.547 nan 8.310 nan 0.000 0.474 50 I N 3.721 124.483 120.570 0.320 0.000 2.465 50 I HA 0.471 4.641 4.170 0.000 0.000 0.291 50 I C 0.937 177.001 176.117 -0.090 0.000 1.014 50 I CA -0.680 60.736 61.300 0.192 0.000 1.093 50 I CB 1.963 40.087 38.000 0.207 0.000 1.267 50 I HN 0.753 nan 8.210 nan 0.000 0.431 51 G N 3.481 112.046 108.800 -0.391 0.000 2.491 51 G HA2 0.088 4.048 3.960 0.000 0.000 0.242 51 G HA3 0.088 4.048 3.960 0.000 0.000 0.242 51 G C 0.915 175.629 174.900 -0.310 0.000 1.266 51 G CA -0.257 44.372 45.100 -0.785 0.000 0.844 51 G HN 0.894 nan 8.290 nan 0.000 0.571 52 E N 1.130 121.174 120.200 -0.260 0.000 2.209 52 E HA -0.178 4.172 4.350 0.000 0.000 0.196 52 E C 1.425 177.987 176.600 -0.063 0.000 0.993 52 E CA 1.125 57.463 56.400 -0.103 0.000 0.819 52 E CB -0.026 29.633 29.700 -0.069 0.000 0.745 52 E HN 0.565 nan 8.360 nan 0.000 0.477 53 K N 0.506 120.863 120.400 -0.072 0.000 2.404 53 K HA 0.255 4.575 4.320 0.000 0.000 0.194 53 K C 0.184 176.765 176.600 -0.031 0.000 1.023 53 K CA 0.151 56.415 56.287 -0.038 0.000 1.094 53 K CB 0.805 33.289 32.500 -0.027 0.000 0.841 53 K HN 0.119 nan 8.250 nan 0.000 0.523 54 A N 2.082 124.877 122.820 -0.041 0.000 2.366 54 A HA 0.168 4.488 4.320 0.000 0.000 0.272 54 A C -0.006 177.565 177.584 -0.021 0.000 1.135 54 A CA -0.344 51.678 52.037 -0.024 0.000 0.804 54 A CB 0.273 19.258 19.000 -0.025 0.000 1.064 54 A HN 0.135 nan 8.150 nan 0.000 0.499 58 E N 1.146 121.347 120.200 0.001 0.000 2.110 58 E HA -0.222 4.128 4.350 0.000 0.000 0.193 58 E C 1.128 177.696 176.600 -0.054 0.000 0.988 58 E CA 1.163 57.559 56.400 -0.007 0.000 0.804 58 E CB -0.267 29.421 29.700 -0.020 0.000 0.745 58 E HN 0.464 nan 8.360 nan 0.000 0.458 59 K N 0.968 121.299 120.400 -0.115 0.000 2.063 59 K HA -0.071 4.249 4.320 0.000 0.000 0.208 59 K C 2.406 178.929 176.600 -0.127 0.000 1.048 59 K CA 1.175 57.374 56.287 -0.147 0.000 0.928 59 K CB -0.425 31.942 32.500 -0.222 0.000 0.713 59 K HN 0.311 nan 8.250 nan 0.000 0.442 60 I N 1.285 121.732 120.570 -0.205 0.000 2.353 60 I HA -0.237 3.933 4.170 0.000 0.000 0.248 60 I C 2.545 178.578 176.117 -0.140 0.000 1.119 60 I CA 0.959 62.085 61.300 -0.290 0.000 1.417 60 I CB -0.271 37.269 38.000 -0.766 0.000 1.078 60 I HN 0.209 nan 8.210 nan 0.000 0.421 61 Q N 0.363 120.149 119.800 -0.023 0.000 2.135 61 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 61 Q C 2.206 178.246 176.000 0.067 0.000 0.981 61 Q CA 1.566 57.450 55.803 0.135 0.000 0.856 61 Q CB -0.053 28.785 28.738 0.167 0.000 0.902 61 Q HN 0.608 nan 8.270 nan 0.000 0.425 62 Q N -0.422 119.389 119.800 0.017 0.000 2.033 62 Q HA -0.088 4.252 4.340 0.000 0.000 0.196 62 Q C 2.337 178.341 176.000 0.007 0.000 0.970 62 Q CA 1.490 57.299 55.803 0.009 0.000 0.828 62 Q CB 0.006 28.739 28.738 -0.009 0.000 0.895 62 Q HN 0.356 nan 8.270 nan 0.000 0.440 63 S N 0.511 116.205 115.700 -0.009 0.000 2.423 63 S HA -0.095 4.375 4.470 0.000 0.000 0.231 63 S C 0.829 175.433 174.600 0.006 0.000 1.014 63 S CA 0.611 58.808 58.200 -0.006 0.000 0.965 63 S CB 0.021 63.212 63.200 -0.015 0.000 0.785 63 S HN 0.184 nan 8.310 nan 0.000 0.495 64 K N 0.790 121.202 120.400 0.021 0.000 3.209 64 K HA -0.175 4.145 4.320 0.000 0.000 0.289 64 K C -0.229 176.391 176.600 0.034 0.000 1.191 64 K CA 1.656 57.973 56.287 0.051 0.000 0.851 64 K CB -2.072 30.458 32.500 0.050 0.000 1.242 64 K HN 0.917 nan 8.250 nan 0.000 0.480 65 K N -0.689 119.721 120.400 0.017 0.000 2.533 65 K HA 0.628 4.948 4.320 0.000 0.000 0.272 65 K C -0.748 175.880 176.600 0.047 0.000 0.985 65 K CA -1.071 55.201 56.287 -0.026 0.000 0.876 65 K CB 2.123 34.589 32.500 -0.056 0.000 1.452 65 K HN 0.027 nan 8.250 nan 0.000 0.439 66 Y N -2.357 117.907 120.300 -0.060 0.000 2.604 66 Y HA 0.701 5.251 4.550 0.000 0.000 0.331 66 Y C -2.062 173.810 175.900 -0.048 0.000 1.158 66 Y CA -1.115 56.940 58.100 -0.075 0.000 1.056 66 Y CB 1.054 39.449 38.460 -0.107 0.000 1.330 66 Y HN 0.875 nan 8.280 nan 0.000 0.457 67 A N 1.802 124.690 122.820 0.114 0.000 2.355 67 A HA 0.830 5.150 4.320 0.000 0.000 0.324 67 A C -1.557 176.092 177.584 0.108 0.000 1.117 67 A CA -0.943 51.123 52.037 0.049 0.000 0.785 67 A CB 1.487 20.483 19.000 -0.007 0.000 1.254 67 A HN 0.823 nan 8.150 nan 0.000 0.453 68 V N 3.208 123.145 119.914 0.038 0.000 2.370 68 V HA 0.295 4.415 4.120 0.000 0.000 0.283 68 V C -0.461 175.544 176.094 -0.148 0.000 1.023 68 V CA -0.807 61.431 62.300 -0.104 0.000 0.857 68 V CB 1.265 32.916 31.823 -0.288 0.000 0.985 68 V HN 0.842 nan 8.190 nan 0.000 0.443 69 N N 5.723 124.331 118.700 -0.153 0.000 2.511 69 N HA 0.467 5.207 4.740 0.000 0.000 0.249 69 N C -0.626 174.805 175.510 -0.132 0.000 0.971 69 N CA -0.338 52.641 53.050 -0.119 0.000 0.938 69 N CB 2.214 40.644 38.487 -0.095 0.000 1.131 69 N HN 0.544 nan 8.380 nan 0.000 0.505 70 I N 2.831 123.329 120.570 -0.120 0.000 2.471 70 I HA 0.137 4.307 4.170 0.000 0.000 0.286 70 I C 0.572 176.664 176.117 -0.042 0.000 1.079 70 I CA -0.308 60.939 61.300 -0.089 0.000 1.398 70 I CB 0.748 38.710 38.000 -0.063 0.000 1.403 70 I HN 0.231 nan 8.210 nan 0.000 0.530 71 L N 5.977 127.188 121.223 -0.021 0.000 2.350 71 L HA 0.271 4.611 4.340 0.000 0.000 0.275 71 L C 0.791 177.664 176.870 0.006 0.000 1.099 71 L CA -0.287 54.548 54.840 -0.008 0.000 0.808 71 L CB 1.385 43.445 42.059 0.002 0.000 1.149 71 L HN 0.708 nan 8.230 nan 0.000 0.442 72 S N 1.551 117.249 115.700 -0.003 0.000 2.645 72 S HA 0.080 4.550 4.470 0.000 0.000 0.266 72 S C 0.753 175.353 174.600 0.000 0.000 1.258 72 S CA -0.410 57.791 58.200 0.002 0.000 0.990 72 S CB 1.325 64.522 63.200 -0.006 0.000 0.967 72 S HN 0.738 nan 8.310 nan 0.000 0.556 73 Q N -0.036 119.769 119.800 0.008 0.000 2.268 73 Q HA -0.173 4.167 4.340 0.000 0.000 0.210 73 Q C 0.367 176.354 176.000 -0.021 0.000 0.988 73 Q CA 1.837 57.643 55.803 0.006 0.000 0.883 73 Q CB -0.223 28.522 28.738 0.012 0.000 0.911 73 Q HN 0.726 nan 8.270 nan 0.000 0.430 74 D N -0.485 119.900 120.400 -0.025 0.000 2.319 74 D HA -0.022 4.618 4.640 0.000 0.000 0.230 74 D C 0.204 176.473 176.300 -0.052 0.000 1.094 74 D CA 0.532 54.510 54.000 -0.036 0.000 0.856 74 D CB 0.310 41.093 40.800 -0.028 0.000 0.915 74 D HN 0.315 nan 8.370 nan 0.000 0.517 75 Q N -0.304 119.459 119.800 -0.061 0.000 2.141 75 Q HA 0.143 4.483 4.340 0.000 0.000 0.248 75 Q C 1.381 177.314 176.000 -0.111 0.000 0.834 75 Q CA -0.170 55.594 55.803 -0.065 0.000 1.096 75 Q CB 0.981 29.697 28.738 -0.036 0.000 1.189 75 Q HN 0.016 nan 8.270 nan 0.000 0.471 76 K N 0.483 120.773 120.400 -0.182 0.000 2.103 76 K HA -0.137 4.184 4.320 0.000 0.000 0.207 76 K C 1.633 178.071 176.600 -0.270 0.000 1.048 76 K CA 1.243 57.316 56.287 -0.356 0.000 0.930 76 K CB 0.161 32.423 32.500 -0.397 0.000 0.716 76 K HN 0.080 nan 8.250 nan 0.000 0.444 77 V N 1.495 121.313 119.914 -0.159 0.000 2.407 77 V HA -0.240 3.880 4.120 0.000 0.000 0.248 77 V C 2.201 178.241 176.094 -0.090 0.000 1.055 77 V CA 1.515 63.747 62.300 -0.115 0.000 1.049 77 V CB -0.339 31.429 31.823 -0.092 0.000 0.662 77 V HN 0.342 nan 8.190 nan 0.000 0.455 78 L N -0.266 120.926 121.223 -0.052 0.000 2.046 78 L HA -0.086 4.254 4.340 0.000 0.000 0.208 78 L C 1.893 178.843 176.870 0.134 0.000 1.077 78 L CA 1.003 55.870 54.840 0.046 0.000 0.747 78 L CB -0.522 41.607 42.059 0.117 0.000 0.896 78 L HN 0.386 nan 8.230 nan 0.000 0.432 82 F N 1.588 121.544 119.950 0.010 0.000 2.802 82 F HA 0.452 4.979 4.527 -0.000 0.000 0.300 82 F C 1.729 177.541 175.800 0.019 0.000 1.168 82 F CA 0.872 58.886 58.000 0.024 0.000 1.433 82 F CB 0.143 39.161 39.000 0.029 0.000 1.115 82 F HN 0.281 nan 8.300 nan 0.000 0.582 83 A N -0.518 122.381 122.820 0.132 0.000 2.348 83 A HA 0.503 4.823 4.320 0.000 0.000 0.224 83 A C 1.864 179.481 177.584 0.054 0.000 1.227 83 A CA 0.484 52.572 52.037 0.085 0.000 0.885 83 A CB -0.774 18.265 19.000 0.064 0.000 0.933 83 A HN 0.449 nan 8.150 nan 0.000 0.506 84 G N -0.437 108.384 108.800 0.035 0.000 2.176 84 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 84 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 84 G C 0.463 175.370 174.900 0.012 0.000 1.024 84 G CA 0.685 45.796 45.100 0.017 0.000 0.755 84 G HN 0.574 nan 8.290 nan 0.000 0.507 85 Q N -1.150 118.656 119.800 0.010 0.000 2.282 85 Q HA 0.390 4.730 4.340 0.000 0.000 0.206 85 Q C 1.008 177.009 176.000 0.001 0.000 0.878 85 Q CA 0.146 55.959 55.803 0.017 0.000 0.944 85 Q CB 0.523 29.286 28.738 0.041 0.000 1.100 85 Q HN 0.634 nan 8.270 nan 0.000 0.509 86 L N 0.647 121.857 121.223 -0.022 0.000 2.317 86 L HA 0.255 4.595 4.340 0.000 0.000 0.281 86 L C 1.128 177.980 176.870 -0.030 0.000 1.024 86 L CA -0.643 54.177 54.840 -0.032 0.000 0.810 86 L CB 1.255 43.279 42.059 -0.059 0.000 1.240 86 L HN -0.017 nan 8.230 nan 0.000 0.427 87 E N 1.502 121.688 120.200 -0.023 0.000 2.077 87 E HA -0.125 4.225 4.350 0.000 0.000 0.193 87 E C 0.316 176.900 176.600 -0.026 0.000 0.989 87 E CA 1.335 57.724 56.400 -0.019 0.000 0.800 87 E CB 0.209 29.901 29.700 -0.013 0.000 0.746 87 E HN 0.391 nan 8.360 nan 0.000 0.452 88 K N 1.081 121.459 120.400 -0.035 0.000 2.323 88 K HA 0.285 4.605 4.320 0.000 0.000 0.259 88 K C -2.664 173.898 176.600 -0.064 0.000 0.947 88 K CA -2.103 54.159 56.287 -0.041 0.000 0.819 88 K CB 1.731 34.210 32.500 -0.035 0.000 1.109 88 K HN -0.250 nan 8.250 nan 0.000 0.429 89 P HA -0.051 nan 4.420 nan 0.000 0.269 89 P C -0.816 176.415 177.300 -0.115 0.000 1.209 89 P CA -0.666 62.365 63.100 -0.115 0.000 0.776 89 P CB 0.709 32.351 31.700 -0.097 0.000 0.876 90 V N -0.549 119.268 119.914 -0.162 0.000 2.863 90 V HA 0.381 4.501 4.120 0.000 0.000 0.307 90 V C -0.035 175.985 176.094 -0.122 0.000 1.061 90 V CA -0.675 61.544 62.300 -0.134 0.000 1.024 90 V CB 1.382 33.119 31.823 -0.143 0.000 1.049 90 V HN 0.365 nan 8.190 nan 0.000 0.471 91 D N 2.919 123.266 120.400 -0.088 0.000 2.374 91 D HA 0.336 4.976 4.640 0.000 0.000 0.240 91 D C -0.255 175.983 176.300 -0.104 0.000 1.229 91 D CA 0.067 54.028 54.000 -0.065 0.000 0.895 91 D CB 0.542 41.317 40.800 -0.042 0.000 1.046 91 D HN 0.582 nan 8.370 nan 0.000 0.498 92 V N 4.632 124.461 119.914 -0.141 0.000 2.509 92 V HA 0.179 4.299 4.120 0.000 0.000 0.284 92 V C 0.431 176.257 176.094 -0.448 0.000 1.047 92 V CA -0.743 61.368 62.300 -0.314 0.000 0.952 92 V CB 1.474 33.071 31.823 -0.377 0.000 0.988 92 V HN 0.446 nan 8.190 nan 0.000 0.469 93 Q N 4.347 123.918 119.800 -0.382 0.000 2.337 93 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 93 Q C -0.900 174.887 176.000 -0.355 0.000 0.997 93 Q CA 0.185 55.831 55.803 -0.262 0.000 0.925 93 Q CB 0.818 29.477 28.738 -0.132 0.000 1.212 93 Q HN 0.588 nan 8.270 nan 0.000 0.436 94 F N 1.503 121.463 119.950 0.017 0.000 2.432 94 F HA 0.300 4.827 4.527 0.000 0.000 0.329 94 F C 1.123 176.921 175.800 -0.004 0.000 1.076 94 F CA -0.565 57.438 58.000 0.005 0.000 1.018 94 F CB 1.372 40.373 39.000 0.003 0.000 1.201 94 F HN 0.467 nan 8.300 nan 0.000 0.489 95 E N -0.327 119.994 120.200 0.202 0.000 2.437 95 E HA 0.573 4.923 4.350 0.000 0.000 0.253 95 E C -1.593 175.059 176.600 0.086 0.000 0.905 95 E CA -1.121 55.343 56.400 0.106 0.000 0.871 95 E CB 1.835 31.570 29.700 0.057 0.000 1.649 95 E HN 0.549 nan 8.360 nan 0.000 0.422 96 E N -0.087 120.140 120.200 0.044 0.000 2.266 96 E HA 0.555 4.905 4.350 0.000 0.000 0.268 96 E C -1.933 174.674 176.600 0.011 0.000 0.879 96 E CA -0.881 55.532 56.400 0.021 0.000 0.762 96 E CB 2.200 31.906 29.700 0.010 0.000 1.199 96 E HN 0.342 nan 8.360 nan 0.000 0.422 97 L N 2.114 123.337 121.223 0.000 0.000 2.543 97 L HA 0.480 4.820 4.340 0.000 0.000 0.265 97 L C 0.123 176.983 176.870 -0.017 0.000 0.945 97 L CA 0.474 55.310 54.840 -0.006 0.000 0.869 97 L CB 1.809 43.866 42.059 -0.003 0.000 1.294 97 L HN 0.650 nan 8.230 nan 0.000 0.405 98 G N 3.143 111.932 108.800 -0.017 0.000 2.321 98 G HA2 0.018 3.978 3.960 0.000 0.000 0.287 98 G HA3 0.018 3.978 3.960 0.000 0.000 0.287 98 G C 1.084 175.968 174.900 -0.028 0.000 1.018 98 G CA 0.922 46.008 45.100 -0.024 0.000 0.855 98 G HN 2.260 nan 8.290 nan 0.000 0.507 99 G N -2.472 106.314 108.800 -0.023 0.000 2.148 99 G HA2 -0.167 3.793 3.960 0.000 0.000 0.254 99 G HA3 -0.167 3.793 3.960 0.000 0.000 0.254 99 G C 0.269 175.148 174.900 -0.034 0.000 0.981 99 G CA 0.774 45.858 45.100 -0.026 0.000 0.670 99 G HN 1.359 nan 8.290 nan 0.000 0.528 100 L N 1.534 122.735 121.223 -0.036 0.000 2.334 100 L HA 0.599 4.939 4.340 0.000 0.000 0.273 100 L C -1.843 175.001 176.870 -0.044 0.000 1.013 100 L CA -2.526 52.286 54.840 -0.046 0.000 0.816 100 L CB 2.034 44.065 42.059 -0.046 0.000 1.278 100 L HN -0.121 nan 8.230 nan 0.000 0.431 101 P HA 0.163 nan 4.420 nan 0.000 0.276 101 P C -1.108 176.199 177.300 0.012 0.000 1.235 101 P CA -0.114 62.934 63.100 -0.086 0.000 0.772 101 P CB 1.097 32.606 31.700 -0.319 0.000 0.871 102 V N 1.595 121.582 119.914 0.122 0.000 3.074 102 V HA 0.563 4.683 4.120 0.000 0.000 0.314 102 V C 0.034 176.255 176.094 0.210 0.000 1.117 102 V CA -1.367 61.007 62.300 0.123 0.000 1.014 102 V CB 1.964 33.815 31.823 0.046 0.000 1.057 102 V HN 0.268 nan 8.190 nan 0.000 0.438 103 I N 1.925 122.554 120.570 0.098 0.000 2.325 103 I HA 0.345 4.515 4.170 0.000 0.000 0.291 103 I C 0.559 176.662 176.117 -0.024 0.000 1.019 103 I CA -0.336 60.962 61.300 -0.003 0.000 1.302 103 I CB 1.175 39.139 38.000 -0.060 0.000 1.401 103 I HN 0.747 nan 8.210 nan 0.000 0.485 104 K N 6.085 126.457 120.400 -0.047 0.000 2.484 104 K HA -0.066 4.254 4.320 0.000 0.000 0.280 104 K C -0.034 176.543 176.600 -0.040 0.000 1.013 104 K CA 0.443 56.709 56.287 -0.036 0.000 1.029 104 K CB 0.274 32.747 32.500 -0.045 0.000 0.902 104 K HN 0.639 nan 8.250 nan 0.000 0.481 105 D N 0.311 120.696 120.400 -0.025 0.000 3.077 105 D HA -0.194 4.446 4.640 0.000 0.000 0.212 105 D C -0.344 175.942 176.300 -0.023 0.000 1.125 105 D CA 1.285 55.271 54.000 -0.023 0.000 0.970 105 D CB -1.538 39.245 40.800 -0.028 0.000 1.110 105 D HN 0.685 nan 8.370 nan 0.000 0.419 106 A N 0.109 122.915 122.820 -0.024 0.000 2.507 106 A HA 0.266 4.586 4.320 0.000 0.000 0.235 106 A C 1.609 179.183 177.584 -0.016 0.000 1.070 106 A CA 0.277 52.299 52.037 -0.024 0.000 0.768 106 A CB 0.279 19.261 19.000 -0.030 0.000 1.011 106 A HN 0.194 nan 8.150 nan 0.000 0.502 107 L N 1.308 122.523 121.223 -0.013 0.000 2.042 107 L HA 0.205 4.545 4.340 0.000 0.000 0.210 107 L C 0.977 177.845 176.870 -0.004 0.000 1.076 107 L CA 2.620 57.458 54.840 -0.005 0.000 0.749 107 L CB -0.884 41.177 42.059 0.003 0.000 0.893 107 L HN 1.035 nan 8.230 nan 0.000 0.432 108 A N -1.185 121.628 122.820 -0.012 0.000 2.594 108 A HA 0.710 5.030 4.320 0.000 0.000 0.295 108 A C -1.234 176.334 177.584 -0.026 0.000 1.071 108 A CA -0.610 51.421 52.037 -0.010 0.000 0.685 108 A CB 1.095 20.097 19.000 0.004 0.000 1.285 108 A HN 0.286 nan 8.150 nan 0.000 0.405 109 Q N 0.468 120.258 119.800 -0.016 0.000 2.321 109 Q HA 0.688 5.028 4.340 0.000 0.000 0.270 109 Q C -1.545 174.447 176.000 -0.013 0.000 1.032 109 Q CA -0.208 55.582 55.803 -0.022 0.000 0.784 109 Q CB 2.639 31.371 28.738 -0.011 0.000 1.264 109 Q HN 0.618 nan 8.270 nan 0.000 0.448 110 I N 1.445 122.003 120.570 -0.020 0.000 2.468 110 I HA 0.291 4.461 4.170 0.000 0.000 0.285 110 I C -0.648 175.454 176.117 -0.024 0.000 1.039 110 I CA -0.397 60.902 61.300 -0.001 0.000 1.074 110 I CB 2.139 40.163 38.000 0.042 0.000 1.228 110 I HN 0.443 nan 8.210 nan 0.000 0.436 111 S N 4.548 120.223 115.700 -0.041 0.000 2.508 111 S HA 0.623 5.093 4.470 0.000 0.000 0.284 111 S C -0.613 173.904 174.600 -0.139 0.000 1.192 111 S CA -0.523 57.626 58.200 -0.085 0.000 1.070 111 S CB 1.033 64.196 63.200 -0.061 0.000 1.004 111 S HN 0.625 nan 8.310 nan 0.000 0.493 112 C N 2.749 121.887 119.300 -0.270 0.000 2.712 112 C HA 0.586 5.046 4.460 0.000 0.000 0.308 112 C C -0.694 174.095 174.990 -0.335 0.000 1.201 112 C CA -1.215 57.584 59.018 -0.364 0.000 1.554 112 C CB 1.645 28.975 27.740 -0.684 0.000 2.117 112 C HN 0.668 nan 8.230 nan 0.000 0.480 113 Q N 1.315 120.993 119.800 -0.203 0.000 2.293 113 Q HA 0.424 4.764 4.340 0.000 0.000 0.261 113 Q C -0.536 175.423 176.000 -0.069 0.000 0.960 113 Q CA -0.384 55.348 55.803 -0.118 0.000 0.882 113 Q CB 1.906 30.611 28.738 -0.055 0.000 1.275 113 Q HN 0.623 nan 8.270 nan 0.000 0.445 114 V N 3.330 123.250 119.914 0.010 0.000 2.529 114 V HA -0.020 4.100 4.120 0.000 0.000 0.292 114 V C 1.330 177.490 176.094 0.109 0.000 1.028 114 V CA 0.333 62.721 62.300 0.145 0.000 1.074 114 V CB 0.512 32.492 31.823 0.262 0.000 0.958 114 V HN 0.732 nan 8.190 nan 0.000 0.481 115 V N 1.373 121.354 119.914 0.111 0.000 3.645 115 V HA 0.426 4.546 4.120 0.000 0.000 0.275 115 V C 0.485 176.623 176.094 0.074 0.000 1.356 115 V CA 0.345 62.690 62.300 0.074 0.000 1.051 115 V CB -0.502 31.351 31.823 0.049 0.000 0.828 115 V HN 0.867 nan 8.190 nan 0.000 0.441 116 N N 0.060 118.819 118.700 0.098 0.000 2.745 116 N HA 0.344 5.084 4.740 0.000 0.000 0.256 116 N C -1.896 173.640 175.510 0.043 0.000 1.268 116 N CA -0.391 52.694 53.050 0.058 0.000 0.887 116 N CB 2.361 40.868 38.487 0.035 0.000 1.575 116 N HN 0.398 nan 8.380 nan 0.000 0.496 117 E N 2.724 122.901 120.200 -0.038 0.000 2.302 117 E HA 0.350 4.700 4.350 0.000 0.000 0.263 117 E C -1.888 174.601 176.600 -0.185 0.000 0.897 117 E CA -0.586 55.698 56.400 -0.194 0.000 0.809 117 E CB 1.524 31.110 29.700 -0.189 0.000 1.270 117 E HN 0.213 nan 8.360 nan 0.000 0.410 118 V N 4.530 124.321 119.914 -0.205 0.000 2.444 118 V HA 0.267 4.387 4.120 0.000 0.000 0.294 118 V C -0.004 176.006 176.094 -0.141 0.000 1.022 118 V CA -0.798 61.424 62.300 -0.130 0.000 0.850 118 V CB 1.507 33.283 31.823 -0.078 0.000 0.992 118 V HN 0.730 nan 8.190 nan 0.000 0.426 119 Q N 2.816 122.552 119.800 -0.107 0.000 2.327 119 Q HA 0.639 4.979 4.340 0.000 0.000 0.254 119 Q C -0.249 175.726 176.000 -0.042 0.000 0.952 119 Q CA -0.225 55.531 55.803 -0.078 0.000 0.884 119 Q CB 1.366 30.068 28.738 -0.060 0.000 1.224 119 Q HN 0.956 nan 8.270 nan 0.000 0.422 120 A N 3.746 126.559 122.820 -0.012 0.000 2.679 120 A HA 0.578 4.898 4.320 0.000 0.000 0.288 120 A C 0.268 177.871 177.584 0.031 0.000 1.160 120 A CA 0.073 52.112 52.037 0.003 0.000 0.763 120 A CB 0.426 19.426 19.000 0.000 0.000 1.270 120 A HN 1.066 nan 8.150 nan 0.000 0.417 121 G N 2.154 110.964 108.800 0.015 0.000 2.651 121 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 121 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 121 G C 0.737 175.671 174.900 0.057 0.000 1.258 121 G CA 0.977 46.092 45.100 0.025 0.000 1.002 121 G HN 0.656 nan 8.290 nan 0.000 0.551 122 D N 1.253 121.719 120.400 0.110 0.000 2.389 122 D HA 0.103 4.743 4.640 0.000 0.000 0.221 122 D C 0.968 177.338 176.300 0.117 0.000 0.974 122 D CA 1.435 55.528 54.000 0.156 0.000 0.923 122 D CB -0.101 40.890 40.800 0.319 0.000 0.892 122 D HN 0.517 nan 8.370 nan 0.000 0.518 123 H N -2.715 116.357 119.070 0.003 0.000 2.985 123 H HA 0.425 4.981 4.556 0.000 0.000 0.360 123 H C -0.666 174.644 175.328 -0.031 0.000 1.221 123 H CA -0.587 55.466 56.048 0.009 0.000 1.121 123 H CB 1.797 31.575 29.762 0.026 0.000 1.854 123 H HN -0.363 nan 8.280 nan 0.000 0.551 124 T N 2.477 117.058 114.554 0.046 0.000 2.807 124 T HA 0.439 4.789 4.350 0.000 0.000 0.279 124 T C -0.392 174.218 174.700 -0.150 0.000 0.993 124 T CA -0.797 61.221 62.100 -0.136 0.000 0.970 124 T CB 0.562 69.242 68.868 -0.313 0.000 0.950 124 T HN 0.225 nan 8.240 nan 0.000 0.441 125 L N 3.591 124.693 121.223 -0.201 0.000 2.265 125 L HA 0.507 4.847 4.340 0.000 0.000 0.288 125 L C -0.817 175.914 176.870 -0.230 0.000 1.058 125 L CA -0.621 54.156 54.840 -0.106 0.000 0.809 125 L CB 0.216 42.247 42.059 -0.047 0.000 1.179 125 L HN 0.573 nan 8.230 nan 0.000 0.429 126 F N 4.022 123.993 119.950 0.035 0.000 2.361 126 F HA 0.449 4.976 4.527 -0.000 0.000 0.364 126 F C 0.403 176.306 175.800 0.173 0.000 1.117 126 F CA -0.413 57.639 58.000 0.086 0.000 1.071 126 F CB 1.005 40.030 39.000 0.042 0.000 1.188 126 F HN 0.283 nan 8.300 nan 0.000 0.464 127 I N 3.094 123.838 120.570 0.289 0.000 2.371 127 I HA 0.471 4.641 4.170 0.000 0.000 0.290 127 I C 0.626 176.904 176.117 0.268 0.000 1.028 127 I CA -0.196 61.245 61.300 0.235 0.000 1.345 127 I CB 0.970 39.041 38.000 0.117 0.000 1.407 127 I HN 0.679 nan 8.210 nan 0.000 0.501 128 G N 4.576 113.525 108.800 0.249 0.000 2.566 128 G HA2 0.418 4.378 3.960 0.000 0.000 0.311 128 G HA3 0.418 4.378 3.960 0.000 0.000 0.311 128 G C -1.237 173.677 174.900 0.024 0.000 1.322 128 G CA -0.447 44.709 45.100 0.093 0.000 0.969 128 G HN 0.628 nan 8.290 nan 0.000 0.490 129 E N 1.743 121.931 120.200 -0.020 0.000 2.200 129 E HA 0.386 4.736 4.350 0.000 0.000 0.283 129 E C -0.212 176.360 176.600 -0.047 0.000 1.015 129 E CA -0.561 55.830 56.400 -0.016 0.000 0.819 129 E CB 1.272 30.968 29.700 -0.007 0.000 1.081 129 E HN 0.186 nan 8.360 nan 0.000 0.397 130 V N 4.899 124.801 119.914 -0.020 0.000 2.508 130 V HA 0.019 4.139 4.120 0.000 0.000 0.281 130 V C 1.342 177.422 176.094 -0.023 0.000 1.041 130 V CA 0.697 62.984 62.300 -0.022 0.000 1.016 130 V CB 0.909 32.742 31.823 0.016 0.000 0.984 130 V HN 0.980 nan 8.190 nan 0.000 0.478 131 T N 0.279 114.811 114.554 -0.036 0.000 3.018 131 T HA 0.225 4.575 4.350 0.000 0.000 0.246 131 T C 0.174 174.863 174.700 -0.018 0.000 1.026 131 T CA 0.085 62.169 62.100 -0.027 0.000 1.081 131 T CB 0.245 69.091 68.868 -0.036 0.000 0.970 131 T HN 0.624 nan 8.240 nan 0.000 0.475 132 D N -0.314 120.074 120.400 -0.019 0.000 2.753 132 D HA 0.675 5.315 4.640 0.000 0.000 0.224 132 D C -1.494 174.804 176.300 -0.004 0.000 1.213 132 D CA -0.483 53.511 54.000 -0.010 0.000 0.833 132 D CB 2.422 43.214 40.800 -0.014 0.000 1.607 132 D HN 0.233 nan 8.370 nan 0.000 0.463 133 I N 1.277 121.849 120.570 0.003 0.000 2.619 133 I HA 0.427 4.597 4.170 0.000 0.000 0.292 133 I C -0.947 175.175 176.117 0.008 0.000 1.100 133 I CA -0.744 60.562 61.300 0.010 0.000 1.043 133 I CB 2.081 40.092 38.000 0.019 0.000 1.239 133 I HN 0.079 nan 8.210 nan 0.000 0.420 134 K N 5.821 126.225 120.400 0.007 0.000 2.482 134 K HA 0.751 5.071 4.320 0.000 0.000 0.251 134 K C -1.639 174.965 176.600 0.007 0.000 0.936 134 K CA -0.277 56.014 56.287 0.006 0.000 0.791 134 K CB 2.078 34.580 32.500 0.003 0.000 1.213 134 K HN 0.435 nan 8.250 nan 0.000 0.428 135 I N 1.979 122.555 120.570 0.009 0.000 2.689 135 I HA 0.476 4.646 4.170 0.000 0.000 0.299 135 I C -0.142 175.980 176.117 0.008 0.000 1.059 135 I CA -0.630 60.676 61.300 0.011 0.000 1.055 135 I CB 2.434 40.444 38.000 0.016 0.000 1.243 135 I HN 0.748 nan 8.210 nan 0.000 0.425 136 T N -0.597 113.962 114.554 0.007 0.000 2.858 136 T HA 0.459 4.809 4.350 0.000 0.000 0.285 136 T C -0.078 174.626 174.700 0.008 0.000 1.052 136 T CA -0.690 61.413 62.100 0.005 0.000 1.009 136 T CB 1.969 70.838 68.868 0.002 0.000 1.241 136 T HN 0.427 nan 8.240 nan 0.000 0.542 137 E N 0.493 120.697 120.200 0.006 0.000 2.496 137 E HA 0.188 4.538 4.350 0.000 0.000 0.202 137 E C 0.163 176.767 176.600 0.006 0.000 1.021 137 E CA -0.168 56.236 56.400 0.007 0.000 1.015 137 E CB 0.225 29.929 29.700 0.006 0.000 1.102 137 E HN 0.602 nan 8.360 nan 0.000 0.452 138 Q N 0.578 120.381 119.800 0.006 0.000 2.492 138 Q HA 0.085 4.425 4.340 0.000 0.000 0.238 138 Q C -0.126 175.879 176.000 0.010 0.000 1.045 138 Q CA 0.009 55.815 55.803 0.005 0.000 0.934 138 Q CB 0.699 29.438 28.738 0.002 0.000 1.276 138 Q HN 0.022 nan 8.270 nan 0.000 0.521 139 D N 2.007 122.413 120.400 0.010 0.000 2.304 139 D HA 0.226 4.866 4.640 0.000 0.000 0.247 139 D C -2.232 174.082 176.300 0.022 0.000 1.089 139 D CA -1.354 52.656 54.000 0.016 0.000 0.910 139 D CB 0.811 41.620 40.800 0.015 0.000 1.199 139 D HN 0.246 nan 8.370 nan 0.000 0.426 140 P HA 0.174 nan 4.420 nan 0.000 0.288 140 P C -0.298 177.041 177.300 0.065 0.000 1.267 140 P CA -0.799 62.328 63.100 0.044 0.000 0.815 140 P CB 1.046 32.775 31.700 0.049 0.000 0.989 141 L N 3.816 125.083 121.223 0.074 0.000 2.455 141 L HA 0.163 4.503 4.340 0.000 0.000 0.272 141 L C -0.511 176.475 176.870 0.192 0.000 1.174 141 L CA 0.505 55.419 54.840 0.124 0.000 0.869 141 L CB -0.558 41.560 42.059 0.099 0.000 1.130 141 L HN 0.249 nan 8.230 nan 0.000 0.474 142 L N 5.010 126.394 121.223 0.268 0.000 2.341 142 L HA 0.522 4.862 4.340 0.000 0.000 0.267 142 L C -1.154 175.986 176.870 0.450 0.000 1.009 142 L CA -0.697 54.314 54.840 0.285 0.000 0.819 142 L CB 1.892 44.070 42.059 0.199 0.000 1.323 142 L HN 0.490 nan 8.230 nan 0.000 0.425 143 F N 2.725 122.784 119.950 0.182 0.000 2.539 143 F HA 0.675 5.202 4.527 0.000 0.000 0.318 143 F C -1.229 174.684 175.800 0.189 0.000 1.135 143 F CA -0.906 57.168 58.000 0.125 0.000 0.915 143 F CB 1.605 40.618 39.000 0.023 0.000 1.176 143 F HN 0.236 nan 8.300 nan 0.000 0.440 144 F N 3.857 123.538 119.950 -0.449 0.000 2.639 144 F HA 0.375 4.902 4.527 0.000 0.000 0.320 144 F C 0.095 175.665 175.800 -0.383 0.000 1.128 144 F CA -0.664 57.131 58.000 -0.342 0.000 1.037 144 F CB 1.724 40.552 39.000 -0.286 0.000 1.288 144 F HN 0.379 nan 8.300 nan 0.000 0.463 145 S N 3.786 118.750 115.700 -1.227 0.000 3.549 145 S HA -0.053 4.417 4.470 0.000 0.000 0.366 145 S C 1.098 175.337 174.600 -0.602 0.000 1.012 145 S CA 1.700 59.353 58.200 -0.911 0.000 1.141 145 S CB -1.751 60.894 63.200 -0.924 0.000 0.910 145 S HN 2.412 nan 8.310 nan 0.000 0.471 146 G N -0.452 107.879 108.800 -0.782 0.000 2.162 146 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 146 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 146 G C -0.154 174.379 174.900 -0.611 0.000 0.976 146 G CA 0.908 45.633 45.100 -0.625 0.000 0.655 146 G HN 0.668 nan 8.290 nan 0.000 0.533 147 K N -0.974 118.980 120.400 -0.743 0.000 2.395 147 K HA 0.562 4.882 4.320 0.000 0.000 0.247 147 K C -0.771 175.628 176.600 -0.334 0.000 0.973 147 K CA -1.040 55.011 56.287 -0.393 0.000 0.828 147 K CB 1.464 33.813 32.500 -0.252 0.000 1.272 147 K HN 0.042 nan 8.250 nan 0.000 0.439 148 Y N 1.400 121.726 120.300 0.043 0.000 2.346 148 Y HA 0.159 4.709 4.550 -0.000 0.000 0.330 148 Y C 0.814 176.628 175.900 -0.145 0.000 1.178 148 Y CA 0.435 58.602 58.100 0.111 0.000 1.331 148 Y CB 0.545 39.076 38.460 0.119 0.000 1.253 148 Y HN 0.351 nan 8.280 nan 0.000 0.529 149 H N 0.868 120.099 119.070 0.269 0.000 2.960 149 H HA 0.426 4.982 4.556 -0.000 0.000 0.338 149 H C -1.090 174.310 175.328 0.120 0.000 1.261 149 H CA -0.990 55.148 56.048 0.150 0.000 1.136 149 H CB 2.184 32.008 29.762 0.103 0.000 1.875 149 H HN 0.599 nan 8.280 nan 0.000 0.550 150 Q N 0.661 120.593 119.800 0.220 0.000 2.433 150 Q HA 0.430 4.770 4.340 0.000 0.000 0.279 150 Q C -0.479 175.565 176.000 0.073 0.000 1.105 150 Q CA -1.009 54.866 55.803 0.119 0.000 0.815 150 Q CB 3.034 31.821 28.738 0.081 0.000 1.403 150 Q HN 0.318 nan 8.270 nan 0.000 0.435 151 L N 1.492 122.738 121.223 0.038 0.000 2.453 151 L HA 0.226 4.566 4.340 0.000 0.000 0.272 151 L C 0.345 177.218 176.870 0.005 0.000 1.182 151 L CA -0.382 54.461 54.840 0.005 0.000 0.858 151 L CB 0.426 42.486 42.059 0.000 0.000 1.120 151 L HN 0.699 nan 8.230 nan 0.000 0.474 152 A N 4.333 127.146 122.820 -0.012 0.000 2.546 152 A HA 0.121 4.441 4.320 0.000 0.000 0.243 152 A C 0.081 177.661 177.584 -0.007 0.000 1.063 152 A CA 0.208 52.240 52.037 -0.010 0.000 0.757 152 A CB 0.118 19.104 19.000 -0.023 0.000 0.991 152 A HN 0.819 nan 8.150 nan 0.000 0.503 153 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481