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 1rz0_1_F 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 0.000 176.337 176.300 0.062 0.000 2.045 2 D CA 0.000 54.021 54.000 0.036 0.000 0.868 2 D CB 0.000 40.821 40.800 0.036 0.000 0.688 3 D N 0.069 120.500 120.400 0.053 0.000 2.149 3 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 3 D C 1.792 178.175 176.300 0.139 0.000 0.990 3 D CA 1.006 55.061 54.000 0.091 0.000 0.839 3 D CB 0.171 41.006 40.800 0.058 0.000 0.948 3 D HN 0.287 nan 8.370 nan 0.000 0.460 4 R N -0.018 120.533 120.500 0.086 0.000 2.081 4 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 4 R C 2.173 178.511 176.300 0.063 0.000 1.131 4 R CA 0.816 56.955 56.100 0.064 0.000 0.960 4 R CB -0.343 29.979 30.300 0.037 0.000 0.856 4 R HN 0.145 nan 8.270 nan 0.000 0.436 5 L N 0.120 121.388 121.223 0.076 0.000 2.056 5 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 5 L C 1.917 178.839 176.870 0.087 0.000 1.078 5 L CA 1.585 56.463 54.840 0.063 0.000 0.749 5 L CB -0.694 41.403 42.059 0.062 0.000 0.901 5 L HN 0.196 nan 8.230 nan 0.000 0.433 6 F N 0.540 120.486 119.950 -0.007 0.000 2.069 6 F HA -0.236 4.291 4.527 0.000 0.000 0.298 6 F C 2.622 178.418 175.800 -0.006 0.000 1.113 6 F CA 1.892 59.887 58.000 -0.007 0.000 1.214 6 F CB -0.330 38.666 39.000 -0.006 0.000 0.978 6 F HN -0.011 nan 8.300 nan 0.000 0.474 7 R N 0.117 120.639 120.500 0.037 0.000 2.091 7 R HA -0.186 4.153 4.340 -0.000 0.000 0.238 7 R C 1.988 178.215 176.300 -0.122 0.000 1.136 7 R CA 1.506 57.569 56.100 -0.061 0.000 0.959 7 R CB -0.636 29.700 30.300 0.060 0.000 0.856 7 R HN 0.347 nan 8.270 nan 0.000 0.437 8 N N 0.714 119.364 118.700 -0.083 0.000 2.084 8 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 8 N C 0.836 176.261 175.510 -0.141 0.000 1.030 8 N CA 1.146 54.132 53.050 -0.106 0.000 0.849 8 N CB -0.463 37.983 38.487 -0.068 0.000 1.012 8 N HN 0.182 nan 8.380 nan 0.000 0.423 12 K N 0.341 120.665 120.400 -0.128 0.000 2.486 12 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 12 K C -0.044 176.740 176.600 0.307 0.000 1.033 12 K CA -0.347 55.955 56.287 0.025 0.000 1.004 12 K CB -0.036 32.493 32.500 0.048 0.000 0.798 12 K HN 0.340 nan 8.250 nan 0.000 0.495 13 F N 2.092 122.090 119.950 0.081 0.000 2.375 13 F HA 0.329 4.856 4.527 0.000 0.000 0.362 13 F C 0.166 176.078 175.800 0.187 0.000 1.129 13 F CA -1.463 56.604 58.000 0.112 0.000 1.154 13 F CB 0.253 39.276 39.000 0.039 0.000 1.205 13 F HN -0.062 nan 8.300 nan 0.000 0.513 14 A N 4.412 127.120 122.820 -0.186 0.000 2.498 14 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 14 A C 0.233 177.607 177.584 -0.350 0.000 1.068 14 A CA 0.546 52.506 52.037 -0.128 0.000 0.766 14 A CB -0.066 18.788 19.000 -0.245 0.000 1.003 14 A HN 0.867 nan 8.150 nan 0.000 0.497 15 T N -0.699 113.834 114.554 -0.035 0.000 2.841 15 T HA 0.707 5.057 4.350 -0.000 0.000 0.296 15 T C 0.446 175.217 174.700 0.119 0.000 1.166 15 T CA -0.143 61.971 62.100 0.023 0.000 1.007 15 T CB 1.041 70.008 68.868 0.164 0.000 1.253 15 T HN 1.398 nan 8.240 nan 0.000 0.511 16 G N -0.351 108.524 108.800 0.125 0.000 2.583 16 G HA2 0.533 4.493 3.960 -0.000 0.000 0.275 16 G HA3 0.533 4.493 3.960 -0.000 0.000 0.275 16 G C -0.896 174.101 174.900 0.162 0.000 1.342 16 G CA -0.539 44.645 45.100 0.140 0.000 1.030 16 G HN 1.005 nan 8.290 nan 0.000 0.520 17 V N -0.330 119.659 119.914 0.125 0.000 2.686 17 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 17 V C 0.219 176.329 176.094 0.027 0.000 1.065 17 V CA -0.308 62.050 62.300 0.096 0.000 0.894 17 V CB 1.555 33.465 31.823 0.145 0.000 1.004 17 V HN 1.216 nan 8.190 nan 0.000 0.424 18 T N 1.114 115.661 114.554 -0.011 0.000 2.926 18 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 18 T C -0.934 173.724 174.700 -0.070 0.000 1.054 18 T CA -0.774 61.278 62.100 -0.081 0.000 1.015 18 T CB 2.028 70.779 68.868 -0.195 0.000 1.167 18 T HN 0.380 nan 8.240 nan 0.000 0.526 19 V N 2.497 122.338 119.914 -0.122 0.000 2.448 19 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 19 V C -0.345 175.636 176.094 -0.188 0.000 1.025 19 V CA -1.057 61.129 62.300 -0.190 0.000 0.859 19 V CB 1.394 32.993 31.823 -0.374 0.000 0.988 19 V HN 0.780 nan 8.190 nan 0.000 0.431 20 I N 4.688 125.164 120.570 -0.157 0.000 2.342 20 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 20 I C 0.635 176.677 176.117 -0.126 0.000 1.010 20 I CA 0.196 61.428 61.300 -0.114 0.000 1.308 20 I CB 1.297 39.214 38.000 -0.138 0.000 1.400 20 I HN 0.791 nan 8.210 nan 0.000 0.488 21 T N 1.744 116.257 114.554 -0.069 0.000 2.908 21 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 21 T C -0.189 174.500 174.700 -0.018 0.000 1.034 21 T CA -0.717 61.340 62.100 -0.072 0.000 1.010 21 T CB 2.732 71.550 68.868 -0.083 0.000 1.068 21 T HN 0.628 nan 8.240 nan 0.000 0.481 22 T N -0.199 114.338 114.554 -0.030 0.000 2.762 22 T HA 0.508 4.858 4.350 -0.000 0.000 0.301 22 T C -2.131 172.553 174.700 -0.027 0.000 1.299 22 T CA -0.672 61.420 62.100 -0.014 0.000 1.005 22 T CB 2.034 70.903 68.868 0.002 0.000 1.377 22 T HN 0.890 nan 8.240 nan 0.000 0.504 23 E N 1.823 122.011 120.200 -0.019 0.000 2.234 23 E HA 0.561 4.910 4.350 -0.000 0.000 0.266 23 E C -1.926 174.688 176.600 0.024 0.000 0.877 23 E CA -0.746 55.642 56.400 -0.021 0.000 0.758 23 E CB 1.707 31.366 29.700 -0.069 0.000 1.170 23 E HN 0.380 nan 8.360 nan 0.000 0.415 24 L N 5.399 126.665 121.223 0.073 0.000 2.427 24 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 24 L C -0.978 175.921 176.870 0.049 0.000 0.989 24 L CA -0.276 54.598 54.840 0.058 0.000 0.865 24 L CB 0.560 42.655 42.059 0.060 0.000 1.209 24 L HN 0.650 nan 8.230 nan 0.000 0.430 25 N N 4.331 123.041 118.700 0.016 0.000 2.671 25 N HA -0.224 4.516 4.740 -0.000 0.000 0.261 25 N C 1.040 176.550 175.510 0.000 0.000 1.053 25 N CA 1.146 54.201 53.050 0.008 0.000 0.732 25 N CB -0.781 37.714 38.487 0.013 0.000 0.887 25 N HN 1.163 nan 8.380 nan 0.000 0.546 26 G N -0.984 107.805 108.800 -0.018 0.000 2.640 26 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 26 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 26 G C 0.268 175.126 174.900 -0.071 0.000 1.222 26 G CA 0.780 45.857 45.100 -0.037 0.000 0.729 26 G HN 1.331 nan 8.290 nan 0.000 0.516 27 A N 0.812 123.593 122.820 -0.066 0.000 2.409 27 A HA 0.633 4.953 4.320 -0.000 0.000 0.262 27 A C 0.484 177.901 177.584 -0.279 0.000 1.113 27 A CA 0.408 52.344 52.037 -0.168 0.000 0.790 27 A CB 0.879 19.798 19.000 -0.135 0.000 1.046 27 A HN 1.227 nan 8.150 nan 0.000 0.496 28 V N 5.242 124.912 119.914 -0.406 0.000 2.498 28 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 28 V C 0.121 175.893 176.094 -0.536 0.000 1.048 28 V CA -0.129 61.888 62.300 -0.471 0.000 0.967 28 V CB 0.484 31.842 31.823 -0.775 0.000 0.988 28 V HN 0.886 nan 8.190 nan 0.000 0.473 29 H N 2.793 121.789 119.070 -0.123 0.000 2.572 29 H HA 0.686 5.242 4.556 -0.000 0.000 0.359 29 H C 0.232 175.547 175.328 -0.021 0.000 1.134 29 H CA -0.153 55.882 56.048 -0.020 0.000 1.187 29 H CB 2.470 32.219 29.762 -0.021 0.000 1.597 29 H HN 0.809 nan 8.280 nan 0.000 0.524 33 A N 2.628 125.454 122.820 0.010 0.000 2.520 33 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 33 A C 0.350 177.965 177.584 0.053 0.000 1.051 33 A CA -0.779 51.279 52.037 0.035 0.000 0.690 33 A CB 1.132 20.162 19.000 0.049 0.000 1.281 33 A HN 0.782 nan 8.150 nan 0.000 0.402 34 N N 0.853 119.601 118.700 0.080 0.000 2.181 34 N HA 0.138 4.878 4.740 -0.000 0.000 0.207 34 N C 0.450 176.086 175.510 0.210 0.000 1.182 34 N CA 0.666 53.803 53.050 0.144 0.000 0.893 34 N CB 0.565 39.131 38.487 0.131 0.000 1.032 34 N HN 0.709 nan 8.380 nan 0.000 0.513 35 A N 0.916 123.842 122.820 0.176 0.000 3.026 35 A HA 0.422 4.742 4.320 -0.000 0.000 0.272 35 A C -0.771 176.949 177.584 0.227 0.000 1.782 35 A CA -0.489 51.647 52.037 0.165 0.000 1.451 35 A CB -1.318 17.746 19.000 0.106 0.000 1.081 35 A HN 0.443 nan 8.150 nan 0.000 0.611 39 V N 2.643 122.512 119.914 -0.076 0.000 2.854 39 V HA 0.525 4.645 4.120 -0.000 0.000 0.236 39 V C 0.821 176.904 176.094 -0.018 0.000 1.157 39 V CA 0.933 63.206 62.300 -0.044 0.000 1.187 39 V CB 0.929 32.736 31.823 -0.026 0.000 0.949 39 V HN 0.801 nan 8.190 nan 0.000 0.488 40 S N -1.288 114.409 115.700 -0.004 0.000 2.546 40 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 40 S C -0.129 174.477 174.600 0.010 0.000 1.121 40 S CA -0.451 57.751 58.200 0.004 0.000 0.887 40 S CB 1.999 65.203 63.200 0.007 0.000 1.094 40 S HN 0.119 nan 8.310 nan 0.000 0.474 41 L N 3.578 124.807 121.223 0.010 0.000 2.102 41 L HA 0.521 4.861 4.340 -0.000 0.000 0.202 41 L C -0.016 176.861 176.870 0.012 0.000 1.076 41 L CA 1.466 56.314 54.840 0.013 0.000 0.761 41 L CB -0.198 41.868 42.059 0.012 0.000 0.921 41 L HN 0.658 nan 8.230 nan 0.000 0.444 42 N N 1.283 119.989 118.700 0.009 0.000 2.573 42 N HA 0.368 5.108 4.740 -0.000 0.000 0.262 42 N C -2.432 173.083 175.510 0.008 0.000 1.029 42 N CA -0.952 52.103 53.050 0.008 0.000 0.882 42 N CB 1.140 39.631 38.487 0.007 0.000 1.204 42 N HN 0.207 nan 8.380 nan 0.000 0.519 43 P HA 0.246 nan 4.420 nan 0.000 0.277 43 P C -0.520 176.788 177.300 0.013 0.000 1.271 43 P CA -0.403 62.703 63.100 0.010 0.000 0.795 43 P CB 1.494 33.200 31.700 0.010 0.000 1.101 44 K N 0.816 121.225 120.400 0.014 0.000 2.278 44 K HA 0.317 4.637 4.320 -0.000 0.000 0.289 44 K C -0.205 176.410 176.600 0.025 0.000 1.080 44 K CA 0.064 56.363 56.287 0.020 0.000 0.934 44 K CB -0.413 32.099 32.500 0.020 0.000 1.093 44 K HN 0.325 nan 8.250 nan 0.000 0.459 45 L N 2.381 123.622 121.223 0.029 0.000 2.341 45 L HA 0.670 5.010 4.340 -0.000 0.000 0.267 45 L C -0.488 176.411 176.870 0.049 0.000 1.009 45 L CA -1.256 53.608 54.840 0.039 0.000 0.819 45 L CB 1.892 43.970 42.059 0.032 0.000 1.323 45 L HN 0.204 nan 8.230 nan 0.000 0.425 46 V N 2.039 122.005 119.914 0.087 0.000 3.159 46 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 46 V C -1.298 174.892 176.094 0.160 0.000 1.190 46 V CA -0.619 61.745 62.300 0.106 0.000 1.037 46 V CB 3.188 35.174 31.823 0.271 0.000 1.060 46 V HN 0.604 nan 8.190 nan 0.000 0.437 47 L N 2.733 124.014 121.223 0.096 0.000 2.445 47 L HA 0.905 5.245 4.340 -0.000 0.000 0.262 47 L C -1.908 175.075 176.870 0.189 0.000 0.974 47 L CA -0.440 54.494 54.840 0.156 0.000 0.822 47 L CB 2.087 44.170 42.059 0.041 0.000 1.339 47 L HN 0.536 nan 8.230 nan 0.000 0.409 48 V N 2.868 122.908 119.914 0.210 0.000 2.823 48 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 48 V C -0.798 175.389 176.094 0.154 0.000 1.072 48 V CA -0.154 62.242 62.300 0.160 0.000 0.937 48 V CB 2.500 34.314 31.823 -0.016 0.000 1.013 48 V HN 0.856 nan 8.190 nan 0.000 0.430 49 S N 5.927 121.725 115.700 0.164 0.000 2.498 49 S HA 0.746 5.216 4.470 -0.000 0.000 0.317 49 S C -0.987 173.800 174.600 0.313 0.000 1.090 49 S CA -0.485 57.841 58.200 0.209 0.000 1.089 49 S CB 0.721 64.007 63.200 0.144 0.000 0.997 49 S HN 0.556 nan 8.310 nan 0.000 0.470 50 I N 3.885 124.635 120.570 0.300 0.000 2.433 50 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 50 I C 0.981 176.997 176.117 -0.168 0.000 1.001 50 I CA -0.560 60.837 61.300 0.162 0.000 1.119 50 I CB 1.877 39.992 38.000 0.192 0.000 1.289 50 I HN 0.761 nan 8.210 nan 0.000 0.438 51 G N 3.578 112.070 108.800 -0.514 0.000 2.491 51 G HA2 0.078 4.038 3.960 -0.000 0.000 0.238 51 G HA3 0.078 4.038 3.960 -0.000 0.000 0.238 51 G C 0.886 175.581 174.900 -0.341 0.000 1.277 51 G CA -0.272 44.289 45.100 -0.898 0.000 0.851 51 G HN 0.884 nan 8.290 nan 0.000 0.573 52 E N 0.962 121.004 120.200 -0.264 0.000 2.265 52 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 52 E C 1.487 178.046 176.600 -0.068 0.000 0.996 52 E CA 1.013 57.349 56.400 -0.106 0.000 0.832 52 E CB 0.022 29.682 29.700 -0.067 0.000 0.756 52 E HN 0.466 nan 8.360 nan 0.000 0.491 53 K N 0.561 120.914 120.400 -0.077 0.000 2.374 53 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 53 K C 0.053 176.633 176.600 -0.034 0.000 1.023 53 K CA 0.294 56.557 56.287 -0.041 0.000 1.103 53 K CB 0.931 33.415 32.500 -0.027 0.000 0.848 53 K HN 0.173 nan 8.250 nan 0.000 0.528 54 A N 1.599 124.391 122.820 -0.047 0.000 2.409 54 A HA 0.195 4.515 4.320 -0.000 0.000 0.267 54 A C -0.190 177.378 177.584 -0.026 0.000 1.127 54 A CA -0.323 51.697 52.037 -0.029 0.000 0.795 54 A CB 0.211 19.191 19.000 -0.032 0.000 1.061 54 A HN 0.172 nan 8.150 nan 0.000 0.502 58 E N 1.019 121.209 120.200 -0.016 0.000 2.150 58 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 58 E C 1.100 177.657 176.600 -0.072 0.000 0.985 58 E CA 1.003 57.391 56.400 -0.020 0.000 0.814 58 E CB -0.217 29.468 29.700 -0.026 0.000 0.752 58 E HN 0.449 nan 8.360 nan 0.000 0.466 59 K N 0.990 121.309 120.400 -0.134 0.000 2.063 59 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 59 K C 2.361 178.872 176.600 -0.149 0.000 1.048 59 K CA 1.159 57.344 56.287 -0.170 0.000 0.928 59 K CB -0.394 31.959 32.500 -0.246 0.000 0.713 59 K HN 0.320 nan 8.250 nan 0.000 0.442 60 I N 1.014 121.445 120.570 -0.231 0.000 2.406 60 I HA -0.207 3.963 4.170 -0.000 0.000 0.249 60 I C 2.550 178.561 176.117 -0.177 0.000 1.122 60 I CA 0.750 61.863 61.300 -0.312 0.000 1.431 60 I CB -0.212 37.323 38.000 -0.775 0.000 1.087 60 I HN 0.197 nan 8.210 nan 0.000 0.424 61 Q N 0.472 120.231 119.800 -0.069 0.000 2.096 61 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 61 Q C 2.235 178.264 176.000 0.049 0.000 0.982 61 Q CA 1.760 57.625 55.803 0.104 0.000 0.850 61 Q CB -0.047 28.776 28.738 0.141 0.000 0.901 61 Q HN 0.584 nan 8.270 nan 0.000 0.422 62 Q N -0.515 119.287 119.800 0.003 0.000 2.062 62 Q HA -0.101 4.239 4.340 -0.000 0.000 0.196 62 Q C 2.281 178.280 176.000 -0.002 0.000 0.967 62 Q CA 1.574 57.377 55.803 -0.001 0.000 0.832 62 Q CB 0.019 28.746 28.738 -0.017 0.000 0.899 62 Q HN 0.359 nan 8.270 nan 0.000 0.442 63 S N 0.300 115.990 115.700 -0.017 0.000 2.428 63 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 63 S C 0.717 175.317 174.600 0.000 0.000 1.014 63 S CA 0.334 58.527 58.200 -0.011 0.000 0.957 63 S CB 0.057 63.246 63.200 -0.018 0.000 0.784 63 S HN 0.180 nan 8.310 nan 0.000 0.499 64 K N 1.149 121.555 120.400 0.011 0.000 3.069 64 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 64 K C -0.390 176.227 176.600 0.028 0.000 1.082 64 K CA 1.447 57.759 56.287 0.042 0.000 0.782 64 K CB -1.962 30.565 32.500 0.046 0.000 1.230 64 K HN 0.907 nan 8.250 nan 0.000 0.488 65 K N -0.861 119.550 120.400 0.019 0.000 2.575 65 K HA 0.587 4.907 4.320 -0.000 0.000 0.279 65 K C -0.867 175.770 176.600 0.062 0.000 0.969 65 K CA -1.100 55.174 56.287 -0.021 0.000 0.868 65 K CB 1.904 34.375 32.500 -0.049 0.000 1.457 65 K HN 0.041 nan 8.250 nan 0.000 0.426 66 Y N -2.286 117.981 120.300 -0.055 0.000 2.641 66 Y HA 0.737 5.287 4.550 -0.000 0.000 0.333 66 Y C -2.057 173.818 175.900 -0.042 0.000 1.174 66 Y CA -1.146 56.913 58.100 -0.069 0.000 1.057 66 Y CB 1.087 39.489 38.460 -0.097 0.000 1.322 66 Y HN 0.875 nan 8.280 nan 0.000 0.457 67 A N 1.381 124.291 122.820 0.149 0.000 2.350 67 A HA 0.800 5.120 4.320 -0.000 0.000 0.324 67 A C -1.635 176.023 177.584 0.123 0.000 1.118 67 A CA -0.938 51.139 52.037 0.067 0.000 0.783 67 A CB 1.475 20.477 19.000 0.004 0.000 1.236 67 A HN 0.816 nan 8.150 nan 0.000 0.457 68 V N 3.438 123.384 119.914 0.054 0.000 2.350 68 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 68 V C -0.385 175.626 176.094 -0.139 0.000 1.028 68 V CA -0.799 61.449 62.300 -0.087 0.000 0.860 68 V CB 1.085 32.748 31.823 -0.266 0.000 0.990 68 V HN 0.825 nan 8.190 nan 0.000 0.453 69 N N 5.788 124.404 118.700 -0.139 0.000 2.546 69 N HA 0.437 5.177 4.740 -0.000 0.000 0.238 69 N C -0.452 174.982 175.510 -0.126 0.000 0.984 69 N CA -0.308 52.674 53.050 -0.113 0.000 0.935 69 N CB 1.980 40.409 38.487 -0.096 0.000 1.122 69 N HN 0.562 nan 8.380 nan 0.000 0.510 70 I N 2.812 123.309 120.570 -0.121 0.000 2.533 70 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 70 I C 0.639 176.731 176.117 -0.042 0.000 1.109 70 I CA -0.180 61.066 61.300 -0.090 0.000 1.412 70 I CB 0.599 38.555 38.000 -0.072 0.000 1.396 70 I HN 0.221 nan 8.210 nan 0.000 0.543 71 L N 6.282 127.493 121.223 -0.020 0.000 2.326 71 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 71 L C 0.836 177.711 176.870 0.009 0.000 1.092 71 L CA -0.274 54.563 54.840 -0.005 0.000 0.810 71 L CB 1.234 43.298 42.059 0.009 0.000 1.153 71 L HN 0.720 nan 8.230 nan 0.000 0.439 72 S N 1.756 117.456 115.700 -0.000 0.000 2.614 72 S HA 0.040 4.510 4.470 -0.000 0.000 0.265 72 S C 0.795 175.399 174.600 0.006 0.000 1.303 72 S CA -0.382 57.821 58.200 0.005 0.000 1.000 72 S CB 1.273 64.470 63.200 -0.004 0.000 0.935 72 S HN 0.755 nan 8.310 nan 0.000 0.551 73 Q N -0.064 119.744 119.800 0.013 0.000 2.268 73 Q HA -0.186 4.154 4.340 -0.000 0.000 0.210 73 Q C 0.290 176.282 176.000 -0.013 0.000 0.988 73 Q CA 1.844 57.654 55.803 0.012 0.000 0.883 73 Q CB -0.210 28.538 28.738 0.016 0.000 0.911 73 Q HN 0.744 nan 8.270 nan 0.000 0.430 74 D N -0.512 119.876 120.400 -0.020 0.000 2.328 74 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 74 D C 0.166 176.436 176.300 -0.048 0.000 1.072 74 D CA 0.469 54.449 54.000 -0.033 0.000 0.850 74 D CB 0.377 41.161 40.800 -0.026 0.000 0.922 74 D HN 0.323 nan 8.370 nan 0.000 0.516 75 Q N -0.257 119.510 119.800 -0.055 0.000 2.141 75 Q HA 0.139 4.479 4.340 -0.000 0.000 0.248 75 Q C 1.399 177.337 176.000 -0.104 0.000 0.834 75 Q CA -0.168 55.599 55.803 -0.060 0.000 1.096 75 Q CB 0.995 29.714 28.738 -0.031 0.000 1.189 75 Q HN 0.021 nan 8.270 nan 0.000 0.471 76 K N 0.492 120.786 120.400 -0.177 0.000 2.113 76 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 76 K C 1.604 178.039 176.600 -0.274 0.000 1.047 76 K CA 1.348 57.419 56.287 -0.360 0.000 0.928 76 K CB 0.137 32.392 32.500 -0.409 0.000 0.716 76 K HN 0.088 nan 8.250 nan 0.000 0.446 77 V N 1.472 121.290 119.914 -0.161 0.000 2.427 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 77 V C 2.213 178.255 176.094 -0.087 0.000 1.051 77 V CA 1.516 63.747 62.300 -0.115 0.000 1.048 77 V CB -0.342 31.426 31.823 -0.092 0.000 0.666 77 V HN 0.339 nan 8.190 nan 0.000 0.456 78 L N -0.236 120.959 121.223 -0.047 0.000 2.083 78 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 78 L C 1.888 178.843 176.870 0.141 0.000 1.083 78 L CA 0.995 55.869 54.840 0.056 0.000 0.752 78 L CB -0.529 41.608 42.059 0.130 0.000 0.899 78 L HN 0.372 nan 8.230 nan 0.000 0.433 82 F N 1.533 121.492 119.950 0.014 0.000 2.811 82 F HA 0.478 5.005 4.527 -0.000 0.000 0.301 82 F C 1.648 177.461 175.800 0.023 0.000 1.151 82 F CA 0.824 58.841 58.000 0.028 0.000 1.412 82 F CB 0.213 39.233 39.000 0.034 0.000 1.113 82 F HN 0.268 nan 8.300 nan 0.000 0.579 83 A N -0.545 122.353 122.820 0.130 0.000 2.430 83 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 83 A C 1.920 179.537 177.584 0.055 0.000 1.254 83 A CA 0.436 52.524 52.037 0.086 0.000 0.914 83 A CB -0.824 18.217 19.000 0.068 0.000 0.998 83 A HN 0.442 nan 8.150 nan 0.000 0.515 84 G N -0.325 108.497 108.800 0.037 0.000 2.187 84 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 84 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 84 G C 0.625 175.533 174.900 0.014 0.000 1.000 84 G CA 0.895 46.005 45.100 0.018 0.000 0.718 84 G HN 0.589 nan 8.290 nan 0.000 0.519 85 Q N -1.018 118.792 119.800 0.016 0.000 2.403 85 Q HA 0.370 4.710 4.340 -0.000 0.000 0.203 85 Q C 0.862 176.864 176.000 0.005 0.000 0.932 85 Q CA 0.330 56.147 55.803 0.023 0.000 0.945 85 Q CB 0.238 29.006 28.738 0.050 0.000 1.045 85 Q HN 0.665 nan 8.270 nan 0.000 0.511 86 L N 0.338 121.549 121.223 -0.020 0.000 2.313 86 L HA 0.273 4.613 4.340 -0.000 0.000 0.283 86 L C 0.884 177.736 176.870 -0.030 0.000 1.013 86 L CA -0.718 54.103 54.840 -0.031 0.000 0.816 86 L CB 1.448 43.473 42.059 -0.057 0.000 1.236 86 L HN -0.107 nan 8.230 nan 0.000 0.419 87 E N 1.872 122.060 120.200 -0.020 0.000 2.118 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 87 E C 0.499 177.084 176.600 -0.025 0.000 0.992 87 E CA 1.314 57.704 56.400 -0.017 0.000 0.804 87 E CB 0.087 29.780 29.700 -0.011 0.000 0.741 87 E HN 0.498 nan 8.360 nan 0.000 0.458 88 K N 1.177 121.556 120.400 -0.035 0.000 2.394 88 K HA 0.317 4.637 4.320 -0.000 0.000 0.260 88 K C -2.766 173.796 176.600 -0.064 0.000 0.967 88 K CA -1.919 54.343 56.287 -0.041 0.000 0.855 88 K CB 1.682 34.162 32.500 -0.034 0.000 1.101 88 K HN -0.300 nan 8.250 nan 0.000 0.433 89 P HA -0.067 nan 4.420 nan 0.000 0.268 89 P C -0.600 176.632 177.300 -0.114 0.000 1.205 89 P CA -0.651 62.380 63.100 -0.115 0.000 0.771 89 P CB 0.756 32.400 31.700 -0.094 0.000 0.858 90 V N -0.519 119.298 119.914 -0.161 0.000 2.834 90 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 90 V C 0.170 176.196 176.094 -0.114 0.000 1.066 90 V CA -0.683 61.538 62.300 -0.132 0.000 1.052 90 V CB 1.127 32.864 31.823 -0.144 0.000 1.021 90 V HN 0.367 nan 8.190 nan 0.000 0.480 91 D N 2.932 123.285 120.400 -0.079 0.000 2.359 91 D HA 0.318 4.958 4.640 -0.000 0.000 0.250 91 D C -0.234 176.010 176.300 -0.094 0.000 1.264 91 D CA 0.120 54.087 54.000 -0.054 0.000 0.911 91 D CB 0.608 41.388 40.800 -0.034 0.000 1.056 91 D HN 0.582 nan 8.370 nan 0.000 0.499 92 V N 4.683 124.520 119.914 -0.128 0.000 2.509 92 V HA 0.179 4.299 4.120 -0.000 0.000 0.284 92 V C 0.391 176.227 176.094 -0.428 0.000 1.047 92 V CA -0.780 61.329 62.300 -0.318 0.000 0.952 92 V CB 1.575 33.130 31.823 -0.447 0.000 0.988 92 V HN 0.463 nan 8.190 nan 0.000 0.469 93 Q N 4.345 123.921 119.800 -0.374 0.000 2.337 93 Q HA 0.403 4.743 4.340 -0.000 0.000 0.255 93 Q C -1.019 174.774 176.000 -0.346 0.000 0.997 93 Q CA 0.214 55.867 55.803 -0.250 0.000 0.925 93 Q CB 0.679 29.340 28.738 -0.129 0.000 1.212 93 Q HN 0.572 nan 8.270 nan 0.000 0.436 94 F N 1.687 121.648 119.950 0.019 0.000 2.422 94 F HA 0.264 4.791 4.527 0.000 0.000 0.333 94 F C 1.093 176.891 175.800 -0.002 0.000 1.095 94 F CA -0.617 57.388 58.000 0.008 0.000 1.038 94 F CB 1.418 40.422 39.000 0.006 0.000 1.156 94 F HN 0.463 nan 8.300 nan 0.000 0.483 95 E N 0.250 120.568 120.200 0.196 0.000 2.538 95 E HA 0.574 4.923 4.350 -0.000 0.000 0.232 95 E C -1.447 175.207 176.600 0.091 0.000 0.830 95 E CA -1.098 55.367 56.400 0.107 0.000 0.916 95 E CB 1.755 31.490 29.700 0.058 0.000 1.567 95 E HN 0.555 nan 8.360 nan 0.000 0.389 96 E N -0.027 120.201 120.200 0.048 0.000 2.272 96 E HA 0.515 4.865 4.350 -0.000 0.000 0.269 96 E C -2.053 174.555 176.600 0.013 0.000 0.877 96 E CA -0.836 55.579 56.400 0.025 0.000 0.755 96 E CB 2.033 31.742 29.700 0.014 0.000 1.192 96 E HN 0.342 nan 8.360 nan 0.000 0.422 97 L N 2.963 124.188 121.223 0.003 0.000 2.562 97 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 97 L C 0.139 177.000 176.870 -0.015 0.000 0.949 97 L CA 0.613 55.451 54.840 -0.004 0.000 0.879 97 L CB 1.808 43.866 42.059 -0.002 0.000 1.278 97 L HN 0.676 nan 8.230 nan 0.000 0.404 98 G N 3.144 111.935 108.800 -0.016 0.000 2.321 98 G HA2 0.038 3.998 3.960 -0.000 0.000 0.287 98 G HA3 0.038 3.998 3.960 -0.000 0.000 0.287 98 G C 1.083 175.968 174.900 -0.026 0.000 1.018 98 G CA 0.976 46.063 45.100 -0.023 0.000 0.855 98 G HN 2.234 nan 8.290 nan 0.000 0.507 99 G N -2.519 106.268 108.800 -0.021 0.000 2.176 99 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.253 99 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.253 99 G C 0.239 175.121 174.900 -0.030 0.000 0.979 99 G CA 0.638 45.724 45.100 -0.024 0.000 0.641 99 G HN 1.361 nan 8.290 nan 0.000 0.530 100 L N 1.939 123.143 121.223 -0.031 0.000 2.334 100 L HA 0.586 4.926 4.340 -0.000 0.000 0.276 100 L C -1.914 174.935 176.870 -0.034 0.000 1.014 100 L CA -2.491 52.327 54.840 -0.038 0.000 0.815 100 L CB 2.154 44.191 42.059 -0.037 0.000 1.268 100 L HN -0.120 nan 8.230 nan 0.000 0.428 101 P HA 0.157 nan 4.420 nan 0.000 0.276 101 P C -1.106 176.213 177.300 0.032 0.000 1.235 101 P CA -0.102 62.957 63.100 -0.068 0.000 0.772 101 P CB 1.089 32.609 31.700 -0.299 0.000 0.871 102 V N 1.541 121.538 119.914 0.139 0.000 3.040 102 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 102 V C 0.013 176.225 176.094 0.197 0.000 1.115 102 V CA -1.358 61.019 62.300 0.128 0.000 0.998 102 V CB 1.970 33.823 31.823 0.049 0.000 1.042 102 V HN 0.263 nan 8.190 nan 0.000 0.433 103 I N 2.029 122.648 120.570 0.083 0.000 2.325 103 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 103 I C 0.658 176.756 176.117 -0.031 0.000 1.019 103 I CA -0.263 61.027 61.300 -0.017 0.000 1.302 103 I CB 1.066 39.021 38.000 -0.075 0.000 1.401 103 I HN 0.715 nan 8.210 nan 0.000 0.485 104 K N 5.873 126.241 120.400 -0.053 0.000 2.524 104 K HA -0.089 4.231 4.320 -0.000 0.000 0.279 104 K C 0.041 176.616 176.600 -0.041 0.000 0.993 104 K CA 0.537 56.801 56.287 -0.038 0.000 1.030 104 K CB 0.283 32.756 32.500 -0.046 0.000 0.891 104 K HN 0.658 nan 8.250 nan 0.000 0.488 105 D N -0.095 120.289 120.400 -0.026 0.000 3.046 105 D HA -0.202 4.438 4.640 -0.000 0.000 0.210 105 D C -0.267 176.019 176.300 -0.023 0.000 1.124 105 D CA 1.317 55.303 54.000 -0.024 0.000 0.986 105 D CB -1.476 39.307 40.800 -0.028 0.000 1.118 105 D HN 0.698 nan 8.370 nan 0.000 0.416 106 A N 0.231 123.036 122.820 -0.026 0.000 2.555 106 A HA 0.192 4.512 4.320 -0.000 0.000 0.233 106 A C 1.632 179.206 177.584 -0.017 0.000 1.060 106 A CA 0.373 52.395 52.037 -0.025 0.000 0.759 106 A CB 0.242 19.223 19.000 -0.032 0.000 0.995 106 A HN 0.207 nan 8.150 nan 0.000 0.506 107 L N 1.669 122.884 121.223 -0.014 0.000 2.013 107 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 107 L C 1.016 177.882 176.870 -0.007 0.000 1.073 107 L CA 2.713 57.550 54.840 -0.006 0.000 0.753 107 L CB -0.931 41.129 42.059 0.001 0.000 0.890 107 L HN 1.100 nan 8.230 nan 0.000 0.432 108 A N -1.377 121.433 122.820 -0.017 0.000 2.594 108 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 108 A C -1.245 176.320 177.584 -0.031 0.000 1.071 108 A CA -0.628 51.400 52.037 -0.015 0.000 0.685 108 A CB 1.078 20.076 19.000 -0.004 0.000 1.285 108 A HN 0.285 nan 8.150 nan 0.000 0.405 109 Q N 0.456 120.243 119.800 -0.021 0.000 2.321 109 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 109 Q C -1.522 174.467 176.000 -0.018 0.000 1.032 109 Q CA -0.217 55.571 55.803 -0.025 0.000 0.784 109 Q CB 2.637 31.368 28.738 -0.013 0.000 1.264 109 Q HN 0.611 nan 8.270 nan 0.000 0.448 110 I N 1.580 122.134 120.570 -0.026 0.000 2.468 110 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 110 I C -0.659 175.442 176.117 -0.028 0.000 1.038 110 I CA -0.443 60.852 61.300 -0.009 0.000 1.083 110 I CB 2.021 40.033 38.000 0.020 0.000 1.223 110 I HN 0.453 nan 8.210 nan 0.000 0.443 111 S N 4.416 120.090 115.700 -0.043 0.000 2.541 111 S HA 0.647 5.117 4.470 -0.000 0.000 0.283 111 S C -0.575 173.943 174.600 -0.136 0.000 1.196 111 S CA -0.552 57.598 58.200 -0.083 0.000 1.062 111 S CB 1.300 64.464 63.200 -0.059 0.000 1.009 111 S HN 0.618 nan 8.310 nan 0.000 0.502 112 C N 2.471 121.616 119.300 -0.259 0.000 2.797 112 C HA 0.574 5.034 4.460 -0.000 0.000 0.306 112 C C -0.801 173.993 174.990 -0.326 0.000 1.207 112 C CA -1.102 57.701 59.018 -0.358 0.000 1.507 112 C CB 1.830 29.133 27.740 -0.729 0.000 2.028 112 C HN 0.700 nan 8.230 nan 0.000 0.475 113 Q N 1.379 121.056 119.800 -0.205 0.000 2.293 113 Q HA 0.445 4.785 4.340 -0.000 0.000 0.261 113 Q C -0.579 175.375 176.000 -0.076 0.000 0.960 113 Q CA -0.410 55.320 55.803 -0.121 0.000 0.882 113 Q CB 1.972 30.675 28.738 -0.058 0.000 1.275 113 Q HN 0.617 nan 8.270 nan 0.000 0.445 114 V N 3.213 123.129 119.914 0.003 0.000 2.529 114 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 114 V C 1.328 177.482 176.094 0.100 0.000 1.028 114 V CA 0.294 62.673 62.300 0.130 0.000 1.074 114 V CB 0.527 32.494 31.823 0.239 0.000 0.958 114 V HN 0.732 nan 8.190 nan 0.000 0.481 115 V N 1.270 121.246 119.914 0.104 0.000 3.645 115 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 115 V C 0.494 176.631 176.094 0.073 0.000 1.356 115 V CA 0.318 62.660 62.300 0.070 0.000 1.051 115 V CB -0.479 31.371 31.823 0.045 0.000 0.828 115 V HN 0.860 nan 8.190 nan 0.000 0.441 116 N N -0.258 118.502 118.700 0.099 0.000 2.636 116 N HA 0.371 5.111 4.740 -0.000 0.000 0.261 116 N C -1.802 173.738 175.510 0.050 0.000 1.195 116 N CA -0.465 52.622 53.050 0.061 0.000 0.902 116 N CB 2.404 40.912 38.487 0.036 0.000 1.627 116 N HN 0.333 nan 8.380 nan 0.000 0.491 117 E N 1.557 121.741 120.200 -0.026 0.000 2.246 117 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 117 E C -1.450 175.052 176.600 -0.162 0.000 0.880 117 E CA -0.766 55.528 56.400 -0.177 0.000 0.762 117 E CB 2.680 32.282 29.700 -0.164 0.000 1.180 117 E HN 0.172 nan 8.360 nan 0.000 0.416 118 V N 3.465 123.254 119.914 -0.209 0.000 2.447 118 V HA 0.177 4.296 4.120 -0.000 0.000 0.292 118 V C -0.193 175.813 176.094 -0.147 0.000 1.021 118 V CA -0.832 61.389 62.300 -0.131 0.000 0.850 118 V CB 1.622 33.396 31.823 -0.082 0.000 1.005 118 V HN 0.659 nan 8.190 nan 0.000 0.426 119 Q N 2.928 122.660 119.800 -0.113 0.000 2.332 119 Q HA 0.598 4.938 4.340 -0.000 0.000 0.263 119 Q C -0.164 175.808 176.000 -0.047 0.000 0.979 119 Q CA -0.044 55.710 55.803 -0.083 0.000 0.885 119 Q CB 1.287 29.988 28.738 -0.062 0.000 1.218 119 Q HN 0.962 nan 8.270 nan 0.000 0.405 120 A N 4.023 126.831 122.820 -0.020 0.000 2.679 120 A HA 0.576 4.896 4.320 -0.000 0.000 0.288 120 A C 0.304 177.902 177.584 0.023 0.000 1.160 120 A CA 0.076 52.111 52.037 -0.004 0.000 0.763 120 A CB 0.487 19.484 19.000 -0.005 0.000 1.270 120 A HN 1.084 nan 8.150 nan 0.000 0.417 121 G N 2.344 111.149 108.800 0.008 0.000 2.651 121 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.315 121 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.315 121 G C 0.795 175.723 174.900 0.046 0.000 1.258 121 G CA 1.121 46.230 45.100 0.015 0.000 1.002 121 G HN 0.658 nan 8.290 nan 0.000 0.551 122 D N 0.769 121.226 120.400 0.096 0.000 2.271 122 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 122 D C 1.123 177.513 176.300 0.150 0.000 0.983 122 D CA 1.693 55.790 54.000 0.162 0.000 0.878 122 D CB -0.087 40.918 40.800 0.341 0.000 0.920 122 D HN 0.544 nan 8.370 nan 0.000 0.479 123 H N -2.661 116.408 119.070 -0.002 0.000 2.907 123 H HA 0.503 5.059 4.556 -0.000 0.000 0.361 123 H C -0.610 174.694 175.328 -0.041 0.000 1.194 123 H CA -0.584 55.465 56.048 0.002 0.000 1.152 123 H CB 1.882 31.656 29.762 0.021 0.000 1.867 123 H HN -0.361 nan 8.280 nan 0.000 0.561 124 T N 2.273 116.845 114.554 0.029 0.000 2.824 124 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 124 T C -0.397 174.185 174.700 -0.197 0.000 0.993 124 T CA -0.793 61.209 62.100 -0.163 0.000 0.967 124 T CB 0.506 69.174 68.868 -0.334 0.000 0.960 124 T HN 0.232 nan 8.240 nan 0.000 0.441 125 L N 3.634 124.725 121.223 -0.220 0.000 2.281 125 L HA 0.486 4.825 4.340 -0.000 0.000 0.285 125 L C -0.747 175.954 176.870 -0.281 0.000 1.074 125 L CA -0.526 54.234 54.840 -0.132 0.000 0.817 125 L CB 0.042 42.066 42.059 -0.058 0.000 1.168 125 L HN 0.563 nan 8.230 nan 0.000 0.434 126 F N 4.011 123.987 119.950 0.043 0.000 2.332 126 F HA 0.439 4.966 4.527 -0.000 0.000 0.368 126 F C 0.401 176.316 175.800 0.192 0.000 1.110 126 F CA -0.410 57.650 58.000 0.099 0.000 1.087 126 F CB 0.927 39.961 39.000 0.057 0.000 1.235 126 F HN 0.295 nan 8.300 nan 0.000 0.470 127 I N 3.018 123.762 120.570 0.289 0.000 2.416 127 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 127 I C 0.711 176.991 176.117 0.271 0.000 1.051 127 I CA -0.019 61.422 61.300 0.235 0.000 1.375 127 I CB 0.800 38.870 38.000 0.116 0.000 1.407 127 I HN 0.676 nan 8.210 nan 0.000 0.516 128 G N 4.759 113.707 108.800 0.246 0.000 2.513 128 G HA2 0.420 4.380 3.960 -0.000 0.000 0.317 128 G HA3 0.420 4.380 3.960 -0.000 0.000 0.317 128 G C -1.157 173.748 174.900 0.009 0.000 1.277 128 G CA -0.452 44.683 45.100 0.058 0.000 0.955 128 G HN 0.620 nan 8.290 nan 0.000 0.484 129 E N 1.634 121.817 120.200 -0.028 0.000 2.227 129 E HA 0.391 4.741 4.350 -0.000 0.000 0.282 129 E C -0.334 176.235 176.600 -0.051 0.000 1.015 129 E CA -0.575 55.813 56.400 -0.019 0.000 0.823 129 E CB 1.330 31.025 29.700 -0.009 0.000 1.081 129 E HN 0.179 nan 8.360 nan 0.000 0.396 130 V N 4.899 124.799 119.914 -0.022 0.000 2.455 130 V HA 0.042 4.162 4.120 -0.000 0.000 0.273 130 V C 1.305 177.385 176.094 -0.024 0.000 1.045 130 V CA 0.427 62.712 62.300 -0.025 0.000 0.976 130 V CB 0.853 32.685 31.823 0.015 0.000 0.993 130 V HN 0.977 nan 8.190 nan 0.000 0.475 131 T N 0.303 114.834 114.554 -0.038 0.000 3.040 131 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 131 T C 0.179 174.869 174.700 -0.018 0.000 1.064 131 T CA 0.163 62.246 62.100 -0.027 0.000 1.110 131 T CB 0.164 69.010 68.868 -0.036 0.000 0.921 131 T HN 0.631 nan 8.240 nan 0.000 0.480 132 D N -0.436 119.953 120.400 -0.019 0.000 2.837 132 D HA 0.659 5.299 4.640 -0.000 0.000 0.220 132 D C -1.556 174.740 176.300 -0.005 0.000 1.236 132 D CA -0.465 53.529 54.000 -0.011 0.000 0.838 132 D CB 2.321 43.112 40.800 -0.014 0.000 1.647 132 D HN 0.209 nan 8.370 nan 0.000 0.486 133 I N 1.311 121.882 120.570 0.002 0.000 2.619 133 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 133 I C -0.981 175.139 176.117 0.006 0.000 1.100 133 I CA -0.740 60.564 61.300 0.007 0.000 1.043 133 I CB 2.083 40.093 38.000 0.017 0.000 1.239 133 I HN 0.083 nan 8.210 nan 0.000 0.420 134 K N 5.705 126.108 120.400 0.004 0.000 2.427 134 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 134 K C -1.631 174.972 176.600 0.005 0.000 0.931 134 K CA -0.277 56.012 56.287 0.004 0.000 0.793 134 K CB 1.988 34.489 32.500 0.002 0.000 1.211 134 K HN 0.431 nan 8.250 nan 0.000 0.426 135 I N 2.184 122.758 120.570 0.007 0.000 2.689 135 I HA 0.455 4.625 4.170 -0.000 0.000 0.299 135 I C -0.242 175.878 176.117 0.006 0.000 1.059 135 I CA -0.615 60.690 61.300 0.009 0.000 1.055 135 I CB 2.434 40.442 38.000 0.014 0.000 1.243 135 I HN 0.758 nan 8.210 nan 0.000 0.425 136 T N -0.146 114.411 114.554 0.005 0.000 2.888 136 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 136 T C -0.099 174.605 174.700 0.007 0.000 1.063 136 T CA -0.728 61.375 62.100 0.004 0.000 1.010 136 T CB 1.979 70.847 68.868 0.001 0.000 1.214 136 T HN 0.400 nan 8.240 nan 0.000 0.533 137 E N 0.769 120.972 120.200 0.006 0.000 2.411 137 E HA 0.186 4.536 4.350 -0.000 0.000 0.204 137 E C 0.097 176.701 176.600 0.006 0.000 1.059 137 E CA -0.138 56.266 56.400 0.007 0.000 1.112 137 E CB 0.161 29.864 29.700 0.006 0.000 1.168 137 E HN 0.601 nan 8.360 nan 0.000 0.445 138 Q N 0.438 120.242 119.800 0.006 0.000 2.382 138 Q HA 0.133 4.472 4.340 -0.000 0.000 0.229 138 Q C -0.127 175.879 176.000 0.010 0.000 1.006 138 Q CA -0.282 55.524 55.803 0.006 0.000 0.916 138 Q CB 0.867 29.607 28.738 0.002 0.000 1.235 138 Q HN 0.034 nan 8.270 nan 0.000 0.512 139 D N 2.128 122.535 120.400 0.011 0.000 2.304 139 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 139 D C -2.217 174.096 176.300 0.023 0.000 1.089 139 D CA -1.264 52.746 54.000 0.017 0.000 0.910 139 D CB 0.767 41.576 40.800 0.016 0.000 1.199 139 D HN 0.250 nan 8.370 nan 0.000 0.426 140 P HA 0.195 nan 4.420 nan 0.000 0.286 140 P C -0.400 176.940 177.300 0.067 0.000 1.261 140 P CA -0.821 62.306 63.100 0.045 0.000 0.821 140 P CB 1.058 32.788 31.700 0.049 0.000 1.013 141 L N 3.564 124.834 121.223 0.078 0.000 2.455 141 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 141 L C -0.476 176.508 176.870 0.191 0.000 1.174 141 L CA 0.410 55.328 54.840 0.129 0.000 0.869 141 L CB -0.585 41.539 42.059 0.109 0.000 1.130 141 L HN 0.252 nan 8.230 nan 0.000 0.474 142 L N 4.922 126.302 121.223 0.261 0.000 2.319 142 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 142 L C -1.135 176.003 176.870 0.448 0.000 1.011 142 L CA -0.718 54.291 54.840 0.281 0.000 0.818 142 L CB 1.872 44.053 42.059 0.204 0.000 1.316 142 L HN 0.494 nan 8.230 nan 0.000 0.432 143 F N 2.324 122.384 119.950 0.184 0.000 2.557 143 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 143 F C -1.313 174.606 175.800 0.198 0.000 1.141 143 F CA -0.811 57.272 58.000 0.138 0.000 0.922 143 F CB 1.702 40.719 39.000 0.028 0.000 1.194 143 F HN 0.220 nan 8.300 nan 0.000 0.443 144 F N 4.157 123.879 119.950 -0.380 0.000 2.622 144 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 144 F C 0.191 175.775 175.800 -0.360 0.000 1.135 144 F CA -0.575 57.243 58.000 -0.303 0.000 1.015 144 F CB 1.811 40.630 39.000 -0.301 0.000 1.275 144 F HN 0.392 nan 8.300 nan 0.000 0.457 145 S N 3.950 118.971 115.700 -1.132 0.000 3.581 145 S HA -0.072 4.398 4.470 -0.000 0.000 0.354 145 S C 1.091 175.347 174.600 -0.573 0.000 1.059 145 S CA 1.794 59.461 58.200 -0.888 0.000 1.060 145 S CB -1.646 60.967 63.200 -0.980 0.000 0.908 145 S HN 2.461 nan 8.310 nan 0.000 0.475 146 G N -0.542 107.830 108.800 -0.713 0.000 2.179 146 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 146 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 146 G C -0.154 174.334 174.900 -0.688 0.000 0.977 146 G CA 0.868 45.617 45.100 -0.584 0.000 0.641 146 G HN 0.674 nan 8.290 nan 0.000 0.533 147 K N -0.897 118.989 120.400 -0.857 0.000 2.395 147 K HA 0.579 4.899 4.320 -0.000 0.000 0.247 147 K C -0.769 175.527 176.600 -0.507 0.000 0.973 147 K CA -1.027 54.945 56.287 -0.526 0.000 0.828 147 K CB 1.466 33.793 32.500 -0.290 0.000 1.272 147 K HN 0.046 nan 8.250 nan 0.000 0.439 148 Y N 1.233 121.513 120.300 -0.034 0.000 2.346 148 Y HA 0.176 4.726 4.550 -0.000 0.000 0.330 148 Y C 0.814 176.597 175.900 -0.195 0.000 1.178 148 Y CA 0.414 58.568 58.100 0.089 0.000 1.331 148 Y CB 0.594 39.132 38.460 0.130 0.000 1.253 148 Y HN 0.362 nan 8.280 nan 0.000 0.529 149 H N 0.651 119.877 119.070 0.259 0.000 2.966 149 H HA 0.426 4.982 4.556 -0.000 0.000 0.330 149 H C -1.127 174.270 175.328 0.115 0.000 1.292 149 H CA -0.979 55.152 56.048 0.139 0.000 1.127 149 H CB 2.173 31.989 29.762 0.090 0.000 1.863 149 H HN 0.607 nan 8.280 nan 0.000 0.543 150 Q N 0.623 120.552 119.800 0.216 0.000 2.484 150 Q HA 0.440 4.780 4.340 -0.000 0.000 0.285 150 Q C -0.467 175.578 176.000 0.075 0.000 1.097 150 Q CA -1.014 54.861 55.803 0.119 0.000 0.802 150 Q CB 3.083 31.869 28.738 0.081 0.000 1.444 150 Q HN 0.320 nan 8.270 nan 0.000 0.429 151 L N 1.270 122.517 121.223 0.040 0.000 2.461 151 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 151 L C 0.305 177.178 176.870 0.005 0.000 1.197 151 L CA -0.398 54.445 54.840 0.006 0.000 0.836 151 L CB 0.401 42.461 42.059 0.001 0.000 1.105 151 L HN 0.679 nan 8.230 nan 0.000 0.477 152 A N 3.678 126.490 122.820 -0.012 0.000 2.488 152 A HA 0.251 4.571 4.320 -0.000 0.000 0.249 152 A C -0.030 177.550 177.584 -0.007 0.000 1.083 152 A CA -0.059 51.972 52.037 -0.010 0.000 0.768 152 A CB 0.276 19.263 19.000 -0.022 0.000 1.017 152 A HN 0.810 nan 8.150 nan 0.000 0.496 153 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481