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 2e9d_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIMD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSSXXXX XXXXXXSALM ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEM LNQHVCMHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF ANRERRF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 175.002 174.900 0.170 0.000 0.946 17 G CA 0.000 45.200 45.100 0.166 0.000 0.502 18 C N 3.599 122.925 119.300 0.042 0.000 2.540 18 C HA 0.468 4.928 4.460 -0.000 0.000 0.377 18 C C 1.772 176.690 174.990 -0.120 0.000 1.274 18 C CA -0.308 58.533 59.018 -0.294 0.000 1.718 18 C CB -0.660 26.703 27.740 -0.628 0.000 2.391 18 C HN 0.839 nan 8.230 nan 0.000 0.565 19 R N 2.019 122.487 120.500 -0.052 0.000 2.175 19 R HA 0.144 4.484 4.340 -0.000 0.000 0.202 19 R C 0.516 176.846 176.300 0.050 0.000 1.018 19 R CA 0.396 56.500 56.100 0.005 0.000 1.029 19 R CB 0.119 30.441 30.300 0.036 0.000 0.959 19 R HN 0.853 nan 8.270 nan 0.000 0.480 20 H N 0.486 119.520 119.070 -0.060 0.000 2.924 20 H HA 0.365 4.921 4.556 -0.000 0.000 0.333 20 H C -1.566 173.735 175.328 -0.045 0.000 0.979 20 H CA -0.816 55.213 56.048 -0.031 0.000 1.326 20 H CB 1.452 31.204 29.762 -0.015 0.000 1.600 20 H HN -0.190 nan 8.280 nan 0.000 0.520 21 V N 3.894 124.000 119.914 0.321 0.000 2.459 21 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 21 V C -0.106 176.090 176.094 0.170 0.000 1.029 21 V CA -0.531 61.864 62.300 0.159 0.000 0.874 21 V CB 1.283 33.242 31.823 0.225 0.000 0.985 21 V HN 0.865 nan 8.190 nan 0.000 0.438 22 A N 6.135 128.973 122.820 0.030 0.000 2.331 22 A HA 0.900 5.220 4.320 -0.000 0.000 0.320 22 A C -0.857 176.761 177.584 0.057 0.000 1.138 22 A CA -0.493 51.593 52.037 0.082 0.000 0.790 22 A CB 0.777 19.788 19.000 0.018 0.000 1.206 22 A HN 0.757 nan 8.150 nan 0.000 0.470 23 I N 2.741 123.314 120.570 0.005 0.000 2.465 23 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 23 I C -0.798 175.148 176.117 -0.286 0.000 1.014 23 I CA -0.371 60.810 61.300 -0.198 0.000 1.093 23 I CB 2.019 39.798 38.000 -0.368 0.000 1.267 23 I HN 0.516 nan 8.210 nan 0.000 0.431 24 I N 6.640 127.047 120.570 -0.271 0.000 2.337 24 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 24 I C -0.167 175.753 176.117 -0.329 0.000 1.041 24 I CA -0.341 60.808 61.300 -0.252 0.000 1.199 24 I CB 0.842 38.788 38.000 -0.091 0.000 1.370 24 I HN 0.441 nan 8.210 nan 0.000 0.470 25 M N 5.603 124.871 119.600 -0.554 0.000 2.184 25 M HA 0.212 4.692 4.480 -0.000 0.000 0.351 25 M C -0.557 175.591 176.300 -0.253 0.000 1.395 25 M CA 0.568 55.426 55.300 -0.736 0.000 1.117 25 M CB 0.223 31.949 32.600 -1.456 0.000 1.708 25 M HN 0.398 nan 8.290 nan 0.000 0.468 26 D N 1.283 121.675 120.400 -0.014 0.000 2.570 26 D HA 0.598 5.238 4.640 -0.000 0.000 0.244 26 D C 0.127 176.545 176.300 0.196 0.000 1.178 26 D CA 0.478 54.550 54.000 0.121 0.000 0.881 26 D CB 1.785 42.635 40.800 0.082 0.000 1.453 26 D HN 0.729 nan 8.370 nan 0.000 0.447 27 G N 1.334 110.258 108.800 0.208 0.000 2.204 27 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 27 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 27 G C 0.614 175.659 174.900 0.241 0.000 1.062 27 G CA 0.462 45.693 45.100 0.217 0.000 0.798 27 G HN 0.566 nan 8.290 nan 0.000 0.496 28 N N -0.501 118.320 118.700 0.203 0.000 2.251 28 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 28 N C 2.527 178.159 175.510 0.202 0.000 1.019 28 N CA 0.843 53.994 53.050 0.169 0.000 0.862 28 N CB -0.100 38.477 38.487 0.149 0.000 0.992 28 N HN 0.430 nan 8.380 nan 0.000 0.429 29 G N 1.523 110.410 108.800 0.146 0.000 2.404 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 29 G C 1.409 176.403 174.900 0.156 0.000 1.174 29 G CA 0.384 45.550 45.100 0.110 0.000 0.780 29 G HN 0.201 nan 8.290 nan 0.000 0.537 30 R N -0.818 119.784 120.500 0.170 0.000 2.103 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 30 R C 2.245 178.654 176.300 0.182 0.000 1.142 30 R CA 1.813 58.002 56.100 0.149 0.000 0.960 30 R CB -0.552 29.839 30.300 0.151 0.000 0.858 30 R HN 0.488 nan 8.270 nan 0.000 0.439 31 W N 0.911 122.244 121.300 0.055 0.000 2.335 31 W HA -0.230 4.430 4.660 -0.001 0.000 0.311 31 W C 2.142 178.704 176.519 0.071 0.000 1.213 31 W CA 2.498 59.877 57.345 0.058 0.000 1.274 31 W CB -0.483 29.009 29.460 0.053 0.000 1.148 31 W HN 0.272 nan 8.180 nan 0.000 0.498 32 A N 0.605 123.639 122.820 0.357 0.000 1.841 32 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 32 A C 2.041 179.614 177.584 -0.018 0.000 1.199 32 A CA 2.381 54.543 52.037 0.208 0.000 0.621 32 A CB -1.394 17.769 19.000 0.273 0.000 0.835 32 A HN 0.379 nan 8.150 nan 0.000 0.445 33 K N -0.189 120.220 120.400 0.016 0.000 2.097 33 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 33 K C 2.049 178.599 176.600 -0.083 0.000 1.052 33 K CA 2.202 58.475 56.287 -0.024 0.000 0.932 33 K CB -0.237 32.266 32.500 0.005 0.000 0.716 33 K HN 0.451 nan 8.250 nan 0.000 0.455 34 K N -0.281 120.049 120.400 -0.118 0.000 2.152 34 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 34 K C 2.120 178.588 176.600 -0.220 0.000 1.048 34 K CA 1.425 57.615 56.287 -0.162 0.000 0.933 34 K CB 0.069 32.455 32.500 -0.189 0.000 0.721 34 K HN 0.319 nan 8.250 nan 0.000 0.447 35 Q N -1.124 118.496 119.800 -0.300 0.000 2.398 35 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 35 Q C 1.060 176.939 176.000 -0.202 0.000 0.932 35 Q CA 0.928 56.555 55.803 -0.293 0.000 0.916 35 Q CB 0.928 29.434 28.738 -0.387 0.000 1.024 35 Q HN 0.512 nan 8.270 nan 0.000 0.504 36 G N 1.520 110.227 108.800 -0.156 0.000 2.149 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 36 G C 0.054 174.879 174.900 -0.124 0.000 1.018 36 G CA 0.177 45.208 45.100 -0.116 0.000 0.728 36 G HN 0.052 nan 8.290 nan 0.000 0.508 37 K N -0.171 120.154 120.400 -0.125 0.000 2.288 37 K HA 0.745 5.064 4.320 -0.000 0.000 0.234 37 K C 1.205 177.800 176.600 -0.008 0.000 1.037 37 K CA -0.912 55.300 56.287 -0.125 0.000 0.914 37 K CB 1.050 33.394 32.500 -0.260 0.000 1.197 37 K HN 0.617 nan 8.250 nan 0.000 0.471 38 I N -2.018 118.567 120.570 0.024 0.000 2.713 38 I HA 0.277 4.447 4.170 -0.000 0.000 0.300 38 I C 1.589 177.759 176.117 0.089 0.000 1.009 38 I CA -0.540 60.791 61.300 0.052 0.000 1.305 38 I CB 0.910 38.935 38.000 0.042 0.000 1.430 38 I HN 0.526 nan 8.210 nan 0.000 0.546 39 R N 3.204 123.717 120.500 0.021 0.000 2.154 39 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 39 R C 1.918 178.046 176.300 -0.287 0.000 1.155 39 R CA 2.134 58.175 56.100 -0.098 0.000 0.979 39 R CB -0.385 29.891 30.300 -0.039 0.000 0.869 39 R HN 0.948 nan 8.270 nan 0.000 0.452 40 A N -0.246 122.557 122.820 -0.028 0.000 2.014 40 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 40 A C 1.843 179.497 177.584 0.117 0.000 1.163 40 A CA 0.763 52.852 52.037 0.087 0.000 0.652 40 A CB -0.573 18.521 19.000 0.157 0.000 0.808 40 A HN 0.517 nan 8.150 nan 0.000 0.449 41 F N 1.143 121.106 119.950 0.022 0.000 2.293 41 F HA 0.040 4.566 4.527 -0.000 0.000 0.300 41 F C 2.129 178.041 175.800 0.188 0.000 1.086 41 F CA 1.153 59.219 58.000 0.110 0.000 1.375 41 F CB -0.424 38.650 39.000 0.123 0.000 1.045 41 F HN 0.193 nan 8.300 nan 0.000 0.516 42 G N -1.314 107.549 108.800 0.105 0.000 2.430 42 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 42 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 42 G C 1.438 176.245 174.900 -0.154 0.000 1.146 42 G CA 0.546 45.665 45.100 0.032 0.000 0.793 42 G HN 0.396 nan 8.290 nan 0.000 0.537 43 H N 0.863 119.916 119.070 -0.027 0.000 2.389 43 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 43 H C 2.455 177.722 175.328 -0.102 0.000 1.081 43 H CA 1.007 57.023 56.048 -0.053 0.000 1.345 43 H CB 0.017 29.765 29.762 -0.023 0.000 1.393 43 H HN 0.186 nan 8.280 nan 0.000 0.520 44 K N 0.716 121.111 120.400 -0.010 0.000 2.057 44 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 44 K C 2.247 178.725 176.600 -0.203 0.000 1.049 44 K CA 1.032 57.264 56.287 -0.092 0.000 0.931 44 K CB -0.250 32.175 32.500 -0.125 0.000 0.714 44 K HN 0.243 nan 8.250 nan 0.000 0.440 45 A N 0.640 123.220 122.820 -0.401 0.000 1.929 45 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 45 A C 2.412 179.747 177.584 -0.416 0.000 1.176 45 A CA 1.843 53.553 52.037 -0.546 0.000 0.628 45 A CB -0.862 17.458 19.000 -1.133 0.000 0.816 45 A HN 0.390 nan 8.150 nan 0.000 0.444 46 G N -0.289 108.351 108.800 -0.268 0.000 2.418 46 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 46 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 46 G C 1.697 176.676 174.900 0.132 0.000 1.158 46 G CA 1.352 46.468 45.100 0.026 0.000 0.771 46 G HN 0.779 nan 8.290 nan 0.000 0.545 47 A N 0.713 123.552 122.820 0.032 0.000 1.969 47 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 47 A C 2.300 179.895 177.584 0.018 0.000 1.169 47 A CA 1.840 53.902 52.037 0.042 0.000 0.635 47 A CB -0.242 18.767 19.000 0.016 0.000 0.810 47 A HN 0.424 nan 8.150 nan 0.000 0.445 48 K N -0.690 119.677 120.400 -0.055 0.000 2.116 48 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 48 K C 2.264 178.811 176.600 -0.089 0.000 1.052 48 K CA 1.140 57.385 56.287 -0.070 0.000 0.952 48 K CB -0.213 32.219 32.500 -0.113 0.000 0.729 48 K HN 0.349 nan 8.250 nan 0.000 0.446 49 S N 0.708 116.301 115.700 -0.178 0.000 2.399 49 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 49 S C 1.952 176.540 174.600 -0.021 0.000 1.022 49 S CA 0.722 58.709 58.200 -0.356 0.000 0.983 49 S CB -0.100 62.543 63.200 -0.929 0.000 0.803 49 S HN 0.061 nan 8.310 nan 0.000 0.480 50 V N 1.865 121.947 119.914 0.280 0.000 2.307 50 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 50 V C 2.578 178.790 176.094 0.196 0.000 1.045 50 V CA 2.051 64.580 62.300 0.383 0.000 1.024 50 V CB -0.678 31.291 31.823 0.243 0.000 0.651 50 V HN 0.471 nan 8.190 nan 0.000 0.449 51 R N 0.276 120.835 120.500 0.099 0.000 2.083 51 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 51 R C 2.522 178.864 176.300 0.070 0.000 1.137 51 R CA 2.115 58.248 56.100 0.055 0.000 0.951 51 R CB -0.352 29.957 30.300 0.016 0.000 0.851 51 R HN 0.391 nan 8.270 nan 0.000 0.434 52 R N -0.073 120.460 120.500 0.056 0.000 2.081 52 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 52 R C 2.114 178.530 176.300 0.193 0.000 1.131 52 R CA 1.564 57.709 56.100 0.076 0.000 0.960 52 R CB -0.300 29.998 30.300 -0.003 0.000 0.856 52 R HN 0.364 nan 8.270 nan 0.000 0.436 53 A N 0.097 123.063 122.820 0.244 0.000 1.933 53 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 53 A C 2.212 180.075 177.584 0.464 0.000 1.175 53 A CA 1.515 53.822 52.037 0.451 0.000 0.628 53 A CB -0.375 18.928 19.000 0.505 0.000 0.814 53 A HN 0.225 nan 8.150 nan 0.000 0.444 54 V N 0.112 120.196 119.914 0.283 0.000 2.358 54 V HA -0.205 3.914 4.120 -0.000 0.000 0.246 54 V C 2.745 178.925 176.094 0.143 0.000 1.047 54 V CA 2.198 64.615 62.300 0.196 0.000 1.035 54 V CB -0.972 30.913 31.823 0.105 0.000 0.658 54 V HN 0.561 nan 8.190 nan 0.000 0.452 55 S N 0.174 115.941 115.700 0.112 0.000 2.359 55 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 55 S C 1.802 176.460 174.600 0.096 0.000 1.035 55 S CA 2.073 60.309 58.200 0.060 0.000 1.018 55 S CB -0.588 62.646 63.200 0.057 0.000 0.876 55 S HN 0.566 nan 8.310 nan 0.000 0.448 56 F N 2.571 122.534 119.950 0.022 0.000 2.069 56 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 56 F C 2.483 178.198 175.800 -0.141 0.000 1.113 56 F CA 1.238 59.206 58.000 -0.054 0.000 1.214 56 F CB -0.770 38.222 39.000 -0.013 0.000 0.978 56 F HN 0.181 nan 8.300 nan 0.000 0.474 57 A N 0.297 123.232 122.820 0.191 0.000 1.917 57 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 57 A C 2.347 179.886 177.584 -0.076 0.000 1.182 57 A CA 2.202 54.266 52.037 0.045 0.000 0.633 57 A CB -1.626 17.515 19.000 0.236 0.000 0.819 57 A HN 0.547 nan 8.150 nan 0.000 0.448 58 A N -0.155 122.647 122.820 -0.031 0.000 1.929 58 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 58 A C 1.818 179.344 177.584 -0.097 0.000 1.176 58 A CA 1.437 53.447 52.037 -0.045 0.000 0.628 58 A CB -0.749 18.251 19.000 -0.001 0.000 0.816 58 A HN 0.719 nan 8.150 nan 0.000 0.444 59 N N 0.121 118.735 118.700 -0.144 0.000 2.459 59 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 59 N C 0.229 175.583 175.510 -0.259 0.000 1.046 59 N CA 0.553 53.499 53.050 -0.174 0.000 0.904 59 N CB -0.019 38.359 38.487 -0.181 0.000 0.964 59 N HN 0.440 nan 8.380 nan 0.000 0.444 60 N N 0.162 118.651 118.700 -0.352 0.000 2.389 60 N HA 0.084 4.824 4.740 -0.000 0.000 0.260 60 N C 0.256 175.628 175.510 -0.230 0.000 1.191 60 N CA 0.075 52.902 53.050 -0.371 0.000 0.885 60 N CB 1.234 39.324 38.487 -0.661 0.000 1.162 60 N HN 0.141 nan 8.380 nan 0.000 0.512 61 G N 1.592 110.298 108.800 -0.156 0.000 2.283 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 61 G C 0.117 174.966 174.900 -0.085 0.000 1.029 61 G CA 0.110 45.148 45.100 -0.102 0.000 0.840 61 G HN 0.390 nan 8.290 nan 0.000 0.505 62 I N -0.364 120.154 120.570 -0.087 0.000 2.428 62 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 62 I C 1.510 177.602 176.117 -0.042 0.000 1.019 62 I CA -0.440 60.829 61.300 -0.052 0.000 1.351 62 I CB 1.197 39.183 38.000 -0.024 0.000 1.412 62 I HN 0.179 nan 8.210 nan 0.000 0.513 63 E N 3.685 123.857 120.200 -0.046 0.000 2.076 63 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 63 E C 0.159 176.693 176.600 -0.111 0.000 0.979 63 E CA 0.583 56.943 56.400 -0.067 0.000 0.807 63 E CB 0.304 29.966 29.700 -0.064 0.000 0.761 63 E HN 0.729 nan 8.360 nan 0.000 0.454 64 A N 0.449 123.168 122.820 -0.169 0.000 2.515 64 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 64 A C -1.802 175.705 177.584 -0.128 0.000 1.059 64 A CA -0.621 51.237 52.037 -0.299 0.000 0.698 64 A CB 1.448 19.964 19.000 -0.808 0.000 1.289 64 A HN 0.082 nan 8.150 nan 0.000 0.404 65 L N 1.202 122.414 121.223 -0.018 0.000 2.406 65 L HA 0.744 5.084 4.340 -0.000 0.000 0.272 65 L C -0.702 176.260 176.870 0.153 0.000 0.980 65 L CA 0.308 55.234 54.840 0.143 0.000 0.831 65 L CB 2.261 44.416 42.059 0.160 0.000 1.253 65 L HN 0.627 nan 8.230 nan 0.000 0.406 66 T N 6.268 120.962 114.554 0.233 0.000 2.791 66 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 66 T C -0.477 174.309 174.700 0.144 0.000 0.999 66 T CA -0.266 61.965 62.100 0.217 0.000 0.952 66 T CB 0.679 69.733 68.868 0.310 0.000 0.938 66 T HN 0.400 nan 8.240 nan 0.000 0.444 67 L N 3.888 125.144 121.223 0.055 0.000 2.296 67 L HA 0.544 4.884 4.340 -0.000 0.000 0.286 67 L C -0.947 175.845 176.870 -0.130 0.000 1.023 67 L CA -1.106 53.676 54.840 -0.096 0.000 0.812 67 L CB 1.172 43.143 42.059 -0.146 0.000 1.223 67 L HN 0.676 nan 8.230 nan 0.000 0.421 68 Y N 2.977 122.977 120.300 -0.500 0.000 2.332 68 Y HA 0.630 5.180 4.550 0.000 0.000 0.326 68 Y C 0.032 175.639 175.900 -0.490 0.000 0.978 68 Y CA -0.819 56.916 58.100 -0.608 0.000 1.205 68 Y CB 1.438 39.062 38.460 -1.393 0.000 1.131 68 Y HN 0.661 nan 8.280 nan 0.000 0.462 69 A N 6.073 128.428 122.820 -0.775 0.000 2.450 69 A HA 0.325 4.644 4.320 -0.000 0.000 0.255 69 A C -1.438 175.668 177.584 -0.797 0.000 1.096 69 A CA -0.115 51.523 52.037 -0.665 0.000 0.778 69 A CB -0.160 18.539 19.000 -0.503 0.000 1.031 69 A HN 0.726 nan 8.150 nan 0.000 0.494 70 F N 3.062 122.678 119.950 -0.557 0.000 2.388 70 F HA 0.580 5.108 4.527 0.001 0.000 0.358 70 F C 0.295 175.972 175.800 -0.204 0.000 1.122 70 F CA -0.047 57.731 58.000 -0.369 0.000 1.056 70 F CB 1.388 40.293 39.000 -0.158 0.000 1.155 70 F HN 0.509 nan 8.300 nan 0.000 0.461 71 S N 3.276 118.370 115.700 -1.010 0.000 2.634 71 S HA 0.835 5.305 4.470 -0.000 0.000 0.296 71 S C -0.828 173.266 174.600 -0.843 0.000 1.104 71 S CA -0.446 57.342 58.200 -0.686 0.000 0.920 71 S CB 1.500 64.472 63.200 -0.380 0.000 1.111 71 S HN 0.669 nan 8.310 nan 0.000 0.493 84 A N 1.467 124.273 122.820 -0.024 0.000 1.897 84 A HA 0.237 4.557 4.320 -0.000 0.000 0.215 84 A C 1.858 179.424 177.584 -0.030 0.000 1.181 84 A CA 1.227 53.249 52.037 -0.024 0.000 0.620 84 A CB -0.564 18.420 19.000 -0.026 0.000 0.821 84 A HN 0.422 nan 8.150 nan 0.000 0.443 85 L N -0.597 120.597 121.223 -0.048 0.000 2.027 85 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 85 L C 2.572 179.422 176.870 -0.032 0.000 1.074 85 L CA 1.368 56.167 54.840 -0.069 0.000 0.745 85 L CB -0.231 41.767 42.059 -0.103 0.000 0.898 85 L HN 0.369 nan 8.230 nan 0.000 0.433 86 M N -1.143 118.430 119.600 -0.046 0.000 2.346 86 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 86 M C 1.763 178.072 176.300 0.016 0.000 1.064 86 M CA 1.260 56.529 55.300 -0.051 0.000 1.083 86 M CB -0.609 31.913 32.600 -0.129 0.000 1.399 86 M HN 0.288 nan 8.290 nan 0.000 0.435 87 E N 0.253 120.469 120.200 0.027 0.000 2.250 87 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 87 E C 1.895 178.573 176.600 0.131 0.000 0.986 87 E CA 0.535 56.971 56.400 0.060 0.000 0.849 87 E CB -0.016 29.702 29.700 0.031 0.000 0.797 87 E HN 0.326 nan 8.360 nan 0.000 0.482 88 L N 0.536 121.822 121.223 0.106 0.000 2.217 88 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 88 L C 1.925 178.925 176.870 0.216 0.000 1.107 88 L CA 0.997 55.927 54.840 0.151 0.000 0.783 88 L CB -0.566 41.520 42.059 0.044 0.000 0.919 88 L HN -0.018 nan 8.230 nan 0.000 0.442 89 F N -0.373 119.565 119.950 -0.021 0.000 2.051 89 F HA -0.195 4.332 4.527 -0.001 0.000 0.296 89 F C 2.383 178.164 175.800 -0.030 0.000 1.122 89 F CA 1.909 59.871 58.000 -0.063 0.000 1.201 89 F CB -0.888 38.016 39.000 -0.160 0.000 0.978 89 F HN -0.069 nan 8.300 nan 0.000 0.472 90 V N 0.102 120.136 119.914 0.200 0.000 2.287 90 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 90 V C 2.305 178.460 176.094 0.102 0.000 1.053 90 V CA 2.049 64.391 62.300 0.071 0.000 1.027 90 V CB -1.198 30.651 31.823 0.044 0.000 0.646 90 V HN 0.670 nan 8.190 nan 0.000 0.447 91 W N 1.048 122.375 121.300 0.044 0.000 2.358 91 W HA -0.209 4.452 4.660 0.001 0.000 0.303 91 W C 2.448 178.991 176.519 0.041 0.000 1.208 91 W CA 2.141 59.504 57.345 0.031 0.000 1.274 91 W CB -0.320 29.151 29.460 0.018 0.000 1.138 91 W HN 0.303 nan 8.180 nan 0.000 0.515 92 A N 1.203 124.004 122.820 -0.032 0.000 1.858 92 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 92 A C 2.244 179.749 177.584 -0.132 0.000 1.190 92 A CA 1.982 53.970 52.037 -0.082 0.000 0.617 92 A CB -1.243 17.785 19.000 0.047 0.000 0.827 92 A HN 0.357 nan 8.150 nan 0.000 0.443 93 L N -0.505 120.709 121.223 -0.014 0.000 2.046 93 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 93 L C 2.236 179.023 176.870 -0.138 0.000 1.077 93 L CA 1.546 56.372 54.840 -0.024 0.000 0.747 93 L CB -0.636 41.441 42.059 0.030 0.000 0.896 93 L HN 0.339 nan 8.230 nan 0.000 0.432 94 D N -0.423 119.846 120.400 -0.218 0.000 2.084 94 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 94 D C 2.364 178.440 176.300 -0.374 0.000 0.990 94 D CA 1.902 55.738 54.000 -0.273 0.000 0.826 94 D CB -0.165 40.461 40.800 -0.290 0.000 0.971 94 D HN 0.353 nan 8.370 nan 0.000 0.453 95 S N -0.090 115.231 115.700 -0.633 0.000 2.461 95 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 95 S C 1.474 175.906 174.600 -0.278 0.000 1.005 95 S CA 0.537 58.390 58.200 -0.579 0.000 0.942 95 S CB 0.180 62.785 63.200 -0.992 0.000 0.776 95 S HN 0.049 nan 8.310 nan 0.000 0.514 96 E N 0.784 120.858 120.200 -0.210 0.000 2.473 96 E HA 0.270 4.620 4.350 -0.000 0.000 0.204 96 E C 1.789 178.362 176.600 -0.044 0.000 0.994 96 E CA 0.133 56.477 56.400 -0.094 0.000 0.945 96 E CB 0.158 29.819 29.700 -0.066 0.000 0.990 96 E HN 0.407 nan 8.360 nan 0.000 0.493 97 V N 1.786 121.666 119.914 -0.057 0.000 2.667 97 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 97 V C 2.169 178.274 176.094 0.019 0.000 1.065 97 V CA 1.193 63.483 62.300 -0.018 0.000 1.083 97 V CB -0.279 31.519 31.823 -0.043 0.000 0.692 97 V HN 0.158 nan 8.190 nan 0.000 0.468 98 K N 0.608 121.011 120.400 0.005 0.000 2.057 98 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 98 K C 2.361 179.029 176.600 0.114 0.000 1.049 98 K CA 1.759 58.077 56.287 0.051 0.000 0.931 98 K CB -0.531 31.980 32.500 0.019 0.000 0.714 98 K HN 0.533 nan 8.250 nan 0.000 0.440 99 S N 2.044 117.804 115.700 0.100 0.000 2.356 99 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 99 S C 2.209 176.967 174.600 0.263 0.000 1.032 99 S CA 0.996 59.303 58.200 0.178 0.000 1.005 99 S CB -0.413 62.863 63.200 0.126 0.000 0.867 99 S HN 0.177 nan 8.310 nan 0.000 0.449 100 L N 0.591 121.906 121.223 0.154 0.000 2.046 100 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 100 L C 2.659 179.647 176.870 0.197 0.000 1.077 100 L CA 1.687 56.613 54.840 0.143 0.000 0.747 100 L CB -0.672 41.439 42.059 0.088 0.000 0.896 100 L HN 0.344 nan 8.230 nan 0.000 0.432 101 H N 0.185 119.294 119.070 0.065 0.000 2.387 101 H HA -0.117 4.439 4.556 0.000 0.000 0.299 101 H C 2.430 177.777 175.328 0.032 0.000 1.090 101 H CA 1.584 57.656 56.048 0.039 0.000 1.332 101 H CB 0.100 29.872 29.762 0.016 0.000 1.386 101 H HN 0.038 nan 8.280 nan 0.000 0.516 102 R N -0.860 119.671 120.500 0.051 0.000 2.092 102 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 102 R C 1.191 177.389 176.300 -0.170 0.000 1.119 102 R CA 1.426 57.466 56.100 -0.100 0.000 0.970 102 R CB -0.102 30.143 30.300 -0.091 0.000 0.864 102 R HN 0.514 nan 8.270 nan 0.000 0.440 103 H N -0.422 118.630 119.070 -0.031 0.000 2.553 103 H HA 0.058 4.614 4.556 -0.000 0.000 0.269 103 H C 0.251 175.554 175.328 -0.041 0.000 1.011 103 H CA 0.428 56.459 56.048 -0.028 0.000 1.150 103 H CB -0.050 29.710 29.762 -0.004 0.000 1.339 103 H HN 0.172 nan 8.280 nan 0.000 0.604 104 N N -0.088 118.614 118.700 0.005 0.000 2.780 104 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 104 N C -1.295 174.232 175.510 0.029 0.000 1.102 104 N CA 0.505 53.535 53.050 -0.033 0.000 0.697 104 N CB -1.496 36.963 38.487 -0.045 0.000 1.028 104 N HN 0.098 nan 8.380 nan 0.000 0.554 105 V N 0.851 120.810 119.914 0.074 0.000 2.539 105 V HA 0.384 4.504 4.120 -0.000 0.000 0.292 105 V C 1.040 177.180 176.094 0.077 0.000 1.045 105 V CA -0.644 61.696 62.300 0.067 0.000 0.945 105 V CB 1.690 33.553 31.823 0.068 0.000 0.993 105 V HN 0.277 nan 8.190 nan 0.000 0.464 106 R N 3.630 124.160 120.500 0.050 0.000 2.207 106 R HA 0.508 4.848 4.340 -0.000 0.000 0.334 106 R C -1.094 175.231 176.300 0.042 0.000 1.013 106 R CA -0.653 55.476 56.100 0.050 0.000 0.858 106 R CB 0.891 31.206 30.300 0.025 0.000 1.094 106 R HN 0.588 nan 8.270 nan 0.000 0.457 107 L N 4.356 125.610 121.223 0.051 0.000 2.312 107 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 107 L C -0.836 176.064 176.870 0.050 0.000 1.070 107 L CA 0.064 54.935 54.840 0.051 0.000 0.805 107 L CB 1.038 43.130 42.059 0.055 0.000 1.174 107 L HN 0.631 nan 8.230 nan 0.000 0.434 108 R N 5.613 126.150 120.500 0.062 0.000 2.626 108 R HA 0.529 4.869 4.340 -0.000 0.000 0.274 108 R C -1.556 174.810 176.300 0.109 0.000 1.031 108 R CA -0.702 55.442 56.100 0.074 0.000 0.898 108 R CB 1.925 32.259 30.300 0.057 0.000 1.222 108 R HN 0.466 nan 8.270 nan 0.000 0.455 109 I N 4.904 125.557 120.570 0.138 0.000 2.355 109 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 109 I C 0.661 176.901 176.117 0.204 0.000 0.999 109 I CA -0.899 60.517 61.300 0.194 0.000 1.163 109 I CB 1.120 39.269 38.000 0.249 0.000 1.316 109 I HN 0.521 nan 8.210 nan 0.000 0.454 110 I N 3.016 123.719 120.570 0.223 0.000 2.437 110 I HA 1.008 5.178 4.170 -0.000 0.000 0.298 110 I C 0.433 176.792 176.117 0.403 0.000 0.984 110 I CA -0.307 61.174 61.300 0.301 0.000 1.214 110 I CB 1.863 40.015 38.000 0.253 0.000 1.365 110 I HN 0.682 nan 8.210 nan 0.000 0.469 111 G N 3.720 112.781 108.800 0.435 0.000 2.347 111 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.341 111 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.341 111 G C -1.839 172.816 174.900 -0.407 0.000 1.287 111 G CA -0.832 44.293 45.100 0.043 0.000 0.984 111 G HN 0.878 nan 8.290 nan 0.000 0.526 112 D N 0.388 120.195 120.400 -0.988 0.000 2.374 112 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 112 D C 1.693 177.554 176.300 -0.733 0.000 1.229 112 D CA 0.667 54.187 54.000 -0.800 0.000 0.895 112 D CB 0.675 40.873 40.800 -1.004 0.000 1.046 112 D HN 0.726 nan 8.370 nan 0.000 0.498 113 T N -0.605 113.582 114.554 -0.612 0.000 3.105 113 T HA -0.003 4.347 4.350 -0.000 0.000 0.253 113 T C 1.705 175.972 174.700 -0.722 0.000 1.047 113 T CA 0.338 61.830 62.100 -1.014 0.000 0.944 113 T CB -0.142 68.551 68.868 -0.292 0.000 1.016 113 T HN 0.193 nan 8.240 nan 0.000 0.544 114 S N 2.142 117.564 115.700 -0.463 0.000 2.402 114 S HA -0.044 4.425 4.470 -0.000 0.000 0.229 114 S C 1.906 176.395 174.600 -0.186 0.000 1.021 114 S CA 0.156 58.220 58.200 -0.227 0.000 0.974 114 S CB -0.424 62.702 63.200 -0.124 0.000 0.800 114 S HN 0.612 nan 8.310 nan 0.000 0.484 115 R N -0.137 120.207 120.500 -0.260 0.000 2.359 115 R HA 0.322 4.662 4.340 -0.000 0.000 0.231 115 R C -0.742 175.627 176.300 0.114 0.000 0.913 115 R CA -0.313 55.746 56.100 -0.069 0.000 1.075 115 R CB 0.026 30.297 30.300 -0.047 0.000 1.087 115 R HN 0.329 nan 8.270 nan 0.000 0.515 116 F N 2.275 122.204 119.950 -0.036 0.000 2.399 116 F HA 0.094 4.621 4.527 -0.000 0.000 0.342 116 F C 0.964 176.738 175.800 -0.043 0.000 1.106 116 F CA -2.395 55.580 58.000 -0.043 0.000 1.196 116 F CB 0.028 38.983 39.000 -0.074 0.000 1.163 116 F HN 0.091 nan 8.300 nan 0.000 0.547 117 N N -0.496 118.294 118.700 0.150 0.000 2.374 117 N HA -0.027 4.713 4.740 -0.000 0.000 0.241 117 N C 0.759 176.301 175.510 0.053 0.000 1.262 117 N CA 0.476 53.566 53.050 0.067 0.000 0.880 117 N CB 0.160 38.664 38.487 0.028 0.000 1.105 117 N HN 0.500 nan 8.380 nan 0.000 0.438 118 S N 0.275 115.993 115.700 0.029 0.000 2.419 118 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 118 S C 1.695 176.294 174.600 -0.001 0.000 1.019 118 S CA 0.955 59.164 58.200 0.016 0.000 0.982 118 S CB -0.465 62.740 63.200 0.009 0.000 0.789 118 S HN 0.721 nan 8.310 nan 0.000 0.490 119 R N 0.792 121.286 120.500 -0.009 0.000 2.062 119 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 119 R C 2.363 178.630 176.300 -0.056 0.000 1.136 119 R CA 1.324 57.409 56.100 -0.025 0.000 0.948 119 R CB -0.537 29.751 30.300 -0.019 0.000 0.845 119 R HN 0.409 nan 8.270 nan 0.000 0.430 120 L N 1.564 122.739 121.223 -0.080 0.000 2.042 120 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 120 L C 2.156 178.945 176.870 -0.136 0.000 1.076 120 L CA 1.849 56.582 54.840 -0.179 0.000 0.749 120 L CB -0.515 41.383 42.059 -0.268 0.000 0.893 120 L HN 0.308 nan 8.230 nan 0.000 0.432 121 Q N -0.994 118.793 119.800 -0.022 0.000 2.084 121 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 121 Q C 2.161 178.145 176.000 -0.027 0.000 0.978 121 Q CA 1.708 57.515 55.803 0.006 0.000 0.844 121 Q CB -0.159 28.599 28.738 0.033 0.000 0.898 121 Q HN 0.490 nan 8.270 nan 0.000 0.426 122 E N 0.606 120.786 120.200 -0.032 0.000 2.106 122 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 122 E C 1.875 178.446 176.600 -0.049 0.000 0.984 122 E CA 0.956 57.337 56.400 -0.032 0.000 0.806 122 E CB 0.153 29.838 29.700 -0.025 0.000 0.750 122 E HN 0.097 nan 8.360 nan 0.000 0.458 123 R N 0.046 120.501 120.500 -0.075 0.000 2.092 123 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 123 R C 2.490 178.736 176.300 -0.090 0.000 1.119 123 R CA 0.941 56.989 56.100 -0.086 0.000 0.970 123 R CB -0.709 29.525 30.300 -0.110 0.000 0.864 123 R HN 0.342 nan 8.270 nan 0.000 0.440 124 I N 0.381 120.881 120.570 -0.117 0.000 2.142 124 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 124 I C 2.847 178.947 176.117 -0.029 0.000 1.078 124 I CA 1.259 62.510 61.300 -0.082 0.000 1.343 124 I CB -0.335 37.615 38.000 -0.083 0.000 1.046 124 I HN 0.135 nan 8.210 nan 0.000 0.405 125 R N 1.420 121.905 120.500 -0.024 0.000 2.091 125 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 125 R C 2.223 178.512 176.300 -0.018 0.000 1.136 125 R CA 1.675 57.769 56.100 -0.010 0.000 0.959 125 R CB -0.040 30.255 30.300 -0.008 0.000 0.856 125 R HN 0.313 nan 8.270 nan 0.000 0.437 126 K N -0.481 119.900 120.400 -0.031 0.000 2.155 126 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 126 K C 2.172 178.742 176.600 -0.050 0.000 1.052 126 K CA 1.333 57.596 56.287 -0.040 0.000 0.948 126 K CB 0.088 32.561 32.500 -0.045 0.000 0.728 126 K HN 0.082 nan 8.250 nan 0.000 0.448 127 S N 1.428 117.101 115.700 -0.045 0.000 2.356 127 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 127 S C 1.728 176.311 174.600 -0.029 0.000 1.032 127 S CA 1.317 59.491 58.200 -0.043 0.000 1.005 127 S CB -0.134 63.054 63.200 -0.021 0.000 0.867 127 S HN 0.331 nan 8.310 nan 0.000 0.449 128 E N 1.412 121.607 120.200 -0.007 0.000 2.017 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 128 E C 2.448 179.046 176.600 -0.005 0.000 0.997 128 E CA 1.070 57.474 56.400 0.008 0.000 0.804 128 E CB -0.342 29.370 29.700 0.021 0.000 0.757 128 E HN 0.485 nan 8.360 nan 0.000 0.448 129 A N 1.292 124.104 122.820 -0.013 0.000 1.986 129 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 129 A C 2.191 179.752 177.584 -0.038 0.000 1.171 129 A CA 1.292 53.319 52.037 -0.017 0.000 0.640 129 A CB -0.615 18.374 19.000 -0.019 0.000 0.811 129 A HN 0.224 nan 8.150 nan 0.000 0.451 130 L N 0.132 121.308 121.223 -0.078 0.000 1.994 130 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 130 L C 2.524 179.300 176.870 -0.156 0.000 1.071 130 L CA 2.772 57.510 54.840 -0.169 0.000 0.745 130 L CB -0.556 41.345 42.059 -0.262 0.000 0.892 130 L HN 0.529 nan 8.230 nan 0.000 0.431 131 T N -3.823 110.697 114.554 -0.057 0.000 3.122 131 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 131 T C 1.722 176.478 174.700 0.093 0.000 1.067 131 T CA 0.290 62.458 62.100 0.113 0.000 0.966 131 T CB -0.238 68.718 68.868 0.145 0.000 1.002 131 T HN 0.305 nan 8.240 nan 0.000 0.542 132 A N 1.965 124.813 122.820 0.047 0.000 1.927 132 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 132 A C 2.450 180.057 177.584 0.037 0.000 1.185 132 A CA 1.742 53.800 52.037 0.034 0.000 0.639 132 A CB -1.445 17.567 19.000 0.021 0.000 0.820 132 A HN 0.651 nan 8.150 nan 0.000 0.451 133 G N -0.929 107.902 108.800 0.052 0.000 2.985 133 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 133 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 133 G C 0.313 175.234 174.900 0.035 0.000 1.165 133 G CA -0.247 44.877 45.100 0.041 0.000 0.776 133 G HN 0.433 nan 8.290 nan 0.000 0.541 134 N N 0.592 119.320 118.700 0.048 0.000 2.415 134 N HA 0.175 4.915 4.740 -0.000 0.000 0.248 134 N C 1.364 176.876 175.510 0.002 0.000 1.271 134 N CA 0.664 53.725 53.050 0.018 0.000 0.913 134 N CB 1.181 39.688 38.487 0.035 0.000 1.129 134 N HN 0.114 nan 8.380 nan 0.000 0.444 135 T N -3.383 111.163 114.554 -0.013 0.000 3.044 135 T HA 0.296 4.646 4.350 -0.000 0.000 0.260 135 T C 1.055 175.745 174.700 -0.017 0.000 1.019 135 T CA -0.359 61.731 62.100 -0.015 0.000 0.921 135 T CB 0.008 68.865 68.868 -0.019 0.000 1.053 135 T HN 0.399 nan 8.240 nan 0.000 0.533 136 G N 1.990 110.782 108.800 -0.013 0.000 2.481 136 G HA2 0.468 4.428 3.960 -0.000 0.000 0.251 136 G HA3 0.468 4.428 3.960 -0.000 0.000 0.251 136 G C -0.141 174.752 174.900 -0.011 0.000 1.492 136 G CA -0.802 44.292 45.100 -0.010 0.000 1.060 136 G HN 0.462 nan 8.290 nan 0.000 0.553 137 L N -0.361 120.858 121.223 -0.005 0.000 2.485 137 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 137 L C 0.398 177.261 176.870 -0.011 0.000 1.207 137 L CA 0.395 55.228 54.840 -0.012 0.000 0.855 137 L CB 0.657 42.718 42.059 0.004 0.000 1.114 137 L HN 0.297 nan 8.230 nan 0.000 0.485 138 T N 6.648 121.179 114.554 -0.038 0.000 2.744 138 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 138 T C -0.599 174.086 174.700 -0.026 0.000 0.957 138 T CA -0.185 61.893 62.100 -0.036 0.000 1.002 138 T CB 0.591 69.415 68.868 -0.074 0.000 0.919 138 T HN 0.498 nan 8.240 nan 0.000 0.468 139 L N 5.517 126.746 121.223 0.011 0.000 2.262 139 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 139 L C -0.548 176.347 176.870 0.042 0.000 1.035 139 L CA -0.426 54.433 54.840 0.033 0.000 0.820 139 L CB 0.380 42.465 42.059 0.044 0.000 1.204 139 L HN 0.443 nan 8.230 nan 0.000 0.424 140 N N 6.901 125.632 118.700 0.052 0.000 2.425 140 N HA 0.400 5.139 4.740 -0.000 0.000 0.268 140 N C -0.962 174.595 175.510 0.079 0.000 0.991 140 N CA -0.421 52.672 53.050 0.071 0.000 0.931 140 N CB 2.138 40.674 38.487 0.082 0.000 1.130 140 N HN 0.459 nan 8.380 nan 0.000 0.493 141 I N 1.635 122.256 120.570 0.085 0.000 2.330 141 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 141 I C 0.651 176.833 176.117 0.108 0.000 1.001 141 I CA -0.971 60.367 61.300 0.063 0.000 1.193 141 I CB 0.766 38.797 38.000 0.052 0.000 1.345 141 I HN 0.347 nan 8.210 nan 0.000 0.461 142 A N 5.621 128.504 122.820 0.104 0.000 2.488 142 A HA 0.633 4.953 4.320 -0.000 0.000 0.249 142 A C 0.291 177.985 177.584 0.183 0.000 1.083 142 A CA -0.199 51.964 52.037 0.211 0.000 0.768 142 A CB 0.227 19.449 19.000 0.371 0.000 1.017 142 A HN 0.915 nan 8.150 nan 0.000 0.496 143 A N 3.391 126.377 122.820 0.277 0.000 2.499 143 A HA 0.575 4.895 4.320 -0.000 0.000 0.280 143 A C 0.192 177.946 177.584 0.283 0.000 1.135 143 A CA -0.385 51.817 52.037 0.276 0.000 0.744 143 A CB 0.016 19.306 19.000 0.483 0.000 1.213 143 A HN 1.799 nan 8.150 nan 0.000 0.434 144 N N 0.310 119.132 118.700 0.204 0.000 2.714 144 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 144 N C -0.860 174.635 175.510 -0.025 0.000 1.024 144 N CA 1.294 54.403 53.050 0.099 0.000 0.726 144 N CB -1.696 36.877 38.487 0.144 0.000 0.908 144 N HN 0.916 nan 8.380 nan 0.000 0.542 145 Y N -0.190 120.152 120.300 0.070 0.000 2.457 145 Y HA 0.708 5.258 4.550 -0.000 0.000 0.333 145 Y C 0.643 176.681 175.900 0.230 0.000 1.119 145 Y CA 0.069 58.243 58.100 0.122 0.000 1.143 145 Y CB 1.666 40.312 38.460 0.310 0.000 1.230 145 Y HN 0.220 nan 8.280 nan 0.000 0.469 146 G N 1.543 109.970 108.800 -0.621 0.000 2.719 146 G HA2 0.418 4.378 3.960 -0.000 0.000 0.298 146 G HA3 0.418 4.378 3.960 -0.000 0.000 0.298 146 G C 0.193 174.806 174.900 -0.477 0.000 1.411 146 G CA -0.354 44.606 45.100 -0.234 0.000 0.991 146 G HN 1.043 nan 8.290 nan 0.000 0.509 147 G N 0.605 109.351 108.800 -0.090 0.000 2.402 147 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 147 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 147 G C 1.615 176.519 174.900 0.007 0.000 1.162 147 G CA 0.598 45.712 45.100 0.023 0.000 0.777 147 G HN 0.588 nan 8.290 nan 0.000 0.539 148 R N -1.120 119.398 120.500 0.031 0.000 2.092 148 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 148 R C 2.213 178.508 176.300 -0.008 0.000 1.119 148 R CA 1.163 57.278 56.100 0.025 0.000 0.970 148 R CB -0.393 29.935 30.300 0.048 0.000 0.864 148 R HN 0.555 nan 8.270 nan 0.000 0.440 149 W N 2.610 123.826 121.300 -0.140 0.000 2.338 149 W HA -0.238 4.422 4.660 0.001 0.000 0.304 149 W C 1.763 178.195 176.519 -0.146 0.000 1.212 149 W CA 1.806 59.063 57.345 -0.146 0.000 1.264 149 W CB -0.434 28.913 29.460 -0.188 0.000 1.142 149 W HN 0.042 nan 8.180 nan 0.000 0.512 150 D N 0.531 120.695 120.400 -0.394 0.000 2.092 150 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 150 D C 2.074 178.062 176.300 -0.520 0.000 0.994 150 D CA 2.573 56.218 54.000 -0.592 0.000 0.828 150 D CB -0.643 40.127 40.800 -0.050 0.000 0.963 150 D HN 0.349 nan 8.370 nan 0.000 0.450 151 I N -0.096 120.294 120.570 -0.301 0.000 2.226 151 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 151 I C 2.591 178.525 176.117 -0.304 0.000 1.100 151 I CA 0.485 61.625 61.300 -0.267 0.000 1.374 151 I CB -0.124 37.807 38.000 -0.116 0.000 1.057 151 I HN -0.040 nan 8.210 nan 0.000 0.413 152 V N 1.380 121.109 119.914 -0.308 0.000 2.358 152 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 152 V C 2.530 178.418 176.094 -0.344 0.000 1.047 152 V CA 2.201 64.342 62.300 -0.265 0.000 1.035 152 V CB -0.807 30.905 31.823 -0.184 0.000 0.658 152 V HN 0.577 nan 8.190 nan 0.000 0.452 153 Q N 1.300 120.749 119.800 -0.584 0.000 2.119 153 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 153 Q C 2.127 177.924 176.000 -0.339 0.000 0.972 153 Q CA 2.207 57.703 55.803 -0.511 0.000 0.847 153 Q CB -1.279 26.958 28.738 -0.836 0.000 0.903 153 Q HN 0.414 nan 8.270 nan 0.000 0.433 154 G N 0.897 109.485 108.800 -0.353 0.000 2.421 154 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 154 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 154 G C 1.500 176.247 174.900 -0.255 0.000 1.171 154 G CA 1.020 45.969 45.100 -0.251 0.000 0.775 154 G HN 0.262 nan 8.290 nan 0.000 0.543 155 V N 0.797 120.558 119.914 -0.254 0.000 2.332 155 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 155 V C 2.957 178.944 176.094 -0.180 0.000 1.055 155 V CA 2.203 64.378 62.300 -0.209 0.000 1.038 155 V CB -0.489 31.233 31.823 -0.167 0.000 0.651 155 V HN 0.337 nan 8.190 nan 0.000 0.450 156 R N -0.496 119.904 120.500 -0.167 0.000 2.096 156 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 156 R C 2.396 178.620 176.300 -0.127 0.000 1.127 156 R CA 1.623 57.647 56.100 -0.127 0.000 0.968 156 R CB -0.302 29.934 30.300 -0.108 0.000 0.861 156 R HN 0.635 nan 8.270 nan 0.000 0.440 157 Q N 0.271 119.979 119.800 -0.153 0.000 2.119 157 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 157 Q C 2.171 178.042 176.000 -0.215 0.000 0.972 157 Q CA 1.034 56.750 55.803 -0.146 0.000 0.847 157 Q CB 0.013 28.687 28.738 -0.107 0.000 0.903 157 Q HN 0.352 nan 8.270 nan 0.000 0.433 158 L N 0.017 121.067 121.223 -0.289 0.000 2.141 158 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 158 L C 2.340 179.106 176.870 -0.175 0.000 1.094 158 L CA 0.749 55.416 54.840 -0.288 0.000 0.763 158 L CB -0.467 41.409 42.059 -0.305 0.000 0.908 158 L HN 0.212 nan 8.230 nan 0.000 0.437 159 A N -0.650 122.085 122.820 -0.142 0.000 2.119 159 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 159 A C 2.120 179.655 177.584 -0.081 0.000 1.153 159 A CA 0.972 52.949 52.037 -0.099 0.000 0.692 159 A CB -0.177 18.771 19.000 -0.086 0.000 0.799 159 A HN 0.330 nan 8.150 nan 0.000 0.458 160 E N 0.490 120.638 120.200 -0.086 0.000 2.112 160 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 160 E C 1.516 178.079 176.600 -0.061 0.000 0.979 160 E CA 0.964 57.326 56.400 -0.064 0.000 0.814 160 E CB -0.236 29.430 29.700 -0.057 0.000 0.762 160 E HN 0.659 nan 8.360 nan 0.000 0.460 161 K N 0.595 120.947 120.400 -0.080 0.000 2.504 161 K HA 0.023 4.343 4.320 -0.000 0.000 0.195 161 K C 1.848 178.410 176.600 -0.062 0.000 1.036 161 K CA 0.246 56.491 56.287 -0.070 0.000 0.984 161 K CB 0.365 32.810 32.500 -0.092 0.000 0.788 161 K HN -0.081 nan 8.250 nan 0.000 0.488 162 V N 0.780 120.654 119.914 -0.066 0.000 3.307 162 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 162 V C 2.200 178.269 176.094 -0.042 0.000 1.149 162 V CA 1.033 63.301 62.300 -0.054 0.000 1.112 162 V CB 0.274 32.062 31.823 -0.059 0.000 0.777 162 V HN 0.313 nan 8.190 nan 0.000 0.464 163 Q N -0.122 119.653 119.800 -0.042 0.000 2.089 163 Q HA -0.159 4.181 4.340 -0.000 0.000 0.195 163 Q C 2.078 178.062 176.000 -0.028 0.000 0.963 163 Q CA 1.162 56.946 55.803 -0.032 0.000 0.834 163 Q CB -0.017 28.702 28.738 -0.032 0.000 0.906 163 Q HN 0.614 nan 8.270 nan 0.000 0.452 164 Q N -0.497 119.285 119.800 -0.030 0.000 2.515 164 Q HA -0.073 4.267 4.340 -0.000 0.000 0.215 164 Q C 0.865 176.852 176.000 -0.023 0.000 0.983 164 Q CA 0.652 56.440 55.803 -0.025 0.000 0.905 164 Q CB -0.086 28.636 28.738 -0.026 0.000 0.961 164 Q HN 0.700 nan 8.270 nan 0.000 0.503 165 G N 0.780 109.564 108.800 -0.025 0.000 2.168 165 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 165 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 165 G C 0.393 175.280 174.900 -0.022 0.000 0.977 165 G CA 0.693 45.779 45.100 -0.022 0.000 0.659 165 G HN 0.483 nan 8.290 nan 0.000 0.533 166 N N -0.875 117.809 118.700 -0.026 0.000 2.398 166 N HA 0.413 5.153 4.740 -0.000 0.000 0.188 166 N C 0.228 175.720 175.510 -0.029 0.000 1.122 166 N CA 0.552 53.588 53.050 -0.024 0.000 0.866 166 N CB 0.466 38.938 38.487 -0.024 0.000 0.970 166 N HN 0.506 nan 8.380 nan 0.000 0.462 167 L N 0.154 121.355 121.223 -0.035 0.000 2.422 167 L HA 0.425 4.765 4.340 -0.000 0.000 0.264 167 L C -1.620 175.228 176.870 -0.035 0.000 0.984 167 L CA -0.663 54.153 54.840 -0.040 0.000 0.819 167 L CB 1.903 43.925 42.059 -0.060 0.000 1.330 167 L HN -0.133 nan 8.230 nan 0.000 0.410 168 Q N 4.458 124.240 119.800 -0.030 0.000 2.316 168 Q HA 0.410 4.750 4.340 -0.000 0.000 0.264 168 Q C -2.006 173.977 176.000 -0.028 0.000 0.987 168 Q CA -2.050 53.737 55.803 -0.025 0.000 0.852 168 Q CB 1.854 30.581 28.738 -0.018 0.000 1.287 168 Q HN 0.400 nan 8.270 nan 0.000 0.448 169 P HA -0.253 nan 4.420 nan 0.000 0.219 169 P C 0.198 177.485 177.300 -0.020 0.000 1.158 169 P CA 1.943 65.027 63.100 -0.027 0.000 0.895 169 P CB 0.208 31.895 31.700 -0.022 0.000 0.792 170 D N -1.917 118.475 120.400 -0.014 0.000 2.324 170 D HA -0.084 4.555 4.640 -0.000 0.000 0.235 170 D C 1.262 177.558 176.300 -0.006 0.000 1.095 170 D CA 0.361 54.356 54.000 -0.007 0.000 0.871 170 D CB -0.796 40.001 40.800 -0.004 0.000 0.906 170 D HN 0.286 nan 8.370 nan 0.000 0.522 171 Q N -0.045 119.748 119.800 -0.012 0.000 2.282 171 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 171 Q C 0.196 176.189 176.000 -0.013 0.000 0.878 171 Q CA -0.131 55.665 55.803 -0.010 0.000 0.944 171 Q CB 0.861 29.590 28.738 -0.015 0.000 1.100 171 Q HN 0.444 nan 8.270 nan 0.000 0.509 172 I N 2.787 123.346 120.570 -0.018 0.000 2.441 172 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 172 I C -0.114 176.008 176.117 0.008 0.000 1.049 172 I CA -0.311 60.975 61.300 -0.023 0.000 1.381 172 I CB 0.543 38.519 38.000 -0.040 0.000 1.409 172 I HN 0.083 nan 8.210 nan 0.000 0.523 173 D N 3.421 123.835 120.400 0.025 0.000 2.610 173 D HA 0.195 4.835 4.640 -0.000 0.000 0.271 173 D C 0.236 176.607 176.300 0.119 0.000 1.174 173 D CA -0.724 53.314 54.000 0.064 0.000 0.949 173 D CB 0.818 41.652 40.800 0.057 0.000 1.430 173 D HN 0.443 nan 8.370 nan 0.000 0.467 174 E N -0.529 119.783 120.200 0.188 0.000 2.085 174 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 174 E C 1.256 178.056 176.600 0.334 0.000 0.994 174 E CA 1.517 58.135 56.400 0.364 0.000 0.801 174 E CB 0.093 29.971 29.700 0.297 0.000 0.743 174 E HN 0.524 nan 8.360 nan 0.000 0.453 175 E N 0.851 121.170 120.200 0.199 0.000 2.153 175 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 175 E C 1.858 178.522 176.600 0.106 0.000 0.988 175 E CA 1.077 57.572 56.400 0.158 0.000 0.811 175 E CB -0.092 29.671 29.700 0.105 0.000 0.746 175 E HN 0.232 nan 8.360 nan 0.000 0.466 176 M N -0.696 118.947 119.600 0.071 0.000 2.156 176 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 176 M C 1.798 178.100 176.300 0.004 0.000 1.067 176 M CA 0.958 56.281 55.300 0.037 0.000 1.131 176 M CB -0.011 32.587 32.600 -0.003 0.000 1.368 176 M HN 0.326 nan 8.290 nan 0.000 0.416 177 L N 0.928 122.100 121.223 -0.085 0.000 2.141 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 177 L C 1.763 178.390 176.870 -0.406 0.000 1.094 177 L CA 1.857 56.508 54.840 -0.315 0.000 0.763 177 L CB -1.090 40.648 42.059 -0.535 0.000 0.908 177 L HN 0.378 nan 8.230 nan 0.000 0.437 178 N N -1.022 117.580 118.700 -0.164 0.000 2.289 178 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 178 N C 1.665 177.155 175.510 -0.034 0.000 1.016 178 N CA 1.033 54.085 53.050 0.004 0.000 0.872 178 N CB -0.010 38.667 38.487 0.317 0.000 0.973 178 N HN 0.393 nan 8.380 nan 0.000 0.433 179 Q N -0.959 118.787 119.800 -0.090 0.000 2.451 179 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 179 Q C 0.355 175.807 176.000 -0.913 0.000 0.947 179 Q CA 0.780 56.358 55.803 -0.375 0.000 0.937 179 Q CB 0.127 28.696 28.738 -0.282 0.000 1.025 179 Q HN 0.667 nan 8.270 nan 0.000 0.511 180 H N -1.489 117.339 119.070 -0.403 0.000 2.784 180 H HA 0.154 4.710 4.556 -0.000 0.000 0.273 180 H C 0.186 175.357 175.328 -0.262 0.000 1.112 180 H CA -0.287 55.547 56.048 -0.357 0.000 1.162 180 H CB 0.689 30.275 29.762 -0.293 0.000 1.586 180 H HN -0.068 nan 8.280 nan 0.000 0.548 181 V N -1.924 117.895 119.914 -0.159 0.000 2.716 181 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 181 V C 0.764 176.920 176.094 0.103 0.000 1.053 181 V CA -1.467 60.764 62.300 -0.114 0.000 0.984 181 V CB 1.193 32.877 31.823 -0.232 0.000 1.021 181 V HN 0.158 nan 8.190 nan 0.000 0.467 182 C N 5.798 125.171 119.300 0.122 0.000 2.502 182 C HA 0.148 4.608 4.460 -0.000 0.000 0.404 182 C C 1.591 176.661 174.990 0.133 0.000 1.409 182 C CA 0.647 59.773 59.018 0.181 0.000 1.648 182 C CB -1.370 26.532 27.740 0.270 0.000 2.571 182 C HN 1.112 nan 8.230 nan 0.000 0.601 183 M N 1.707 121.332 119.600 0.042 0.000 2.872 183 M HA -0.203 4.277 4.480 -0.000 0.000 0.200 183 M C 1.214 177.463 176.300 -0.085 0.000 0.582 183 M CA 1.226 56.500 55.300 -0.043 0.000 0.706 183 M CB -2.140 30.503 32.600 0.071 0.000 2.560 183 M HN 1.020 nan 8.290 nan 0.000 0.476 184 H N 1.140 120.231 119.070 0.035 0.000 2.457 184 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 184 H C 1.669 177.014 175.328 0.028 0.000 1.092 184 H CA 1.718 57.784 56.048 0.031 0.000 1.309 184 H CB -0.404 29.343 29.762 -0.025 0.000 1.382 184 H HN 0.793 nan 8.280 nan 0.000 0.535 185 E N 1.609 121.507 120.200 -0.503 0.000 2.502 185 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 185 E C 0.587 177.123 176.600 -0.108 0.000 1.062 185 E CA -0.100 56.159 56.400 -0.235 0.000 0.867 185 E CB -0.098 29.425 29.700 -0.294 0.000 0.888 185 E HN 0.465 nan 8.360 nan 0.000 0.510 186 L N 0.704 121.880 121.223 -0.078 0.000 2.331 186 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 186 L C 0.415 177.308 176.870 0.038 0.000 1.015 186 L CA -1.166 53.653 54.840 -0.036 0.000 0.807 186 L CB 1.317 43.335 42.059 -0.068 0.000 1.293 186 L HN -0.063 nan 8.230 nan 0.000 0.451 187 A N 1.419 124.261 122.820 0.037 0.000 2.555 187 A HA 0.288 4.607 4.320 -0.000 0.000 0.233 187 A C -2.300 175.396 177.584 0.186 0.000 1.060 187 A CA -0.596 51.493 52.037 0.087 0.000 0.759 187 A CB -0.905 18.131 19.000 0.061 0.000 0.995 187 A HN 0.402 nan 8.150 nan 0.000 0.506 188 P HA 0.201 nan 4.420 nan 0.000 0.269 188 P C -0.482 176.879 177.300 0.102 0.000 1.209 188 P CA -0.320 62.859 63.100 0.132 0.000 0.776 188 P CB 0.373 32.139 31.700 0.110 0.000 0.876 189 V N 3.623 123.496 119.914 -0.068 0.000 2.458 189 V HA -0.052 4.068 4.120 -0.000 0.000 0.287 189 V C 1.159 177.203 176.094 -0.082 0.000 1.009 189 V CA 1.047 63.166 62.300 -0.301 0.000 1.091 189 V CB -0.185 31.381 31.823 -0.427 0.000 0.960 189 V HN 0.597 nan 8.190 nan 0.000 0.476 190 D N 3.215 123.583 120.400 -0.052 0.000 2.277 190 D HA 0.145 4.785 4.640 -0.000 0.000 0.209 190 D C 0.199 176.524 176.300 0.042 0.000 0.970 190 D CA 0.608 54.629 54.000 0.036 0.000 0.874 190 D CB 0.868 41.609 40.800 -0.098 0.000 0.982 190 D HN 0.375 nan 8.370 nan 0.000 0.504 191 L N 0.786 121.956 121.223 -0.088 0.000 2.464 191 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 191 L C -1.600 175.240 176.870 -0.051 0.000 0.965 191 L CA -0.729 54.089 54.840 -0.037 0.000 0.833 191 L CB 2.413 44.391 42.059 -0.135 0.000 1.296 191 L HN -0.350 nan 8.230 nan 0.000 0.405 192 V N 6.413 126.304 119.914 -0.039 0.000 2.378 192 V HA 0.516 4.636 4.120 -0.000 0.000 0.288 192 V C 0.007 176.045 176.094 -0.094 0.000 1.016 192 V CA -0.342 61.923 62.300 -0.058 0.000 0.840 192 V CB 1.414 33.198 31.823 -0.065 0.000 0.994 192 V HN 0.616 nan 8.190 nan 0.000 0.431 193 I N 5.188 125.703 120.570 -0.091 0.000 2.377 193 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 193 I C 0.133 176.156 176.117 -0.157 0.000 0.987 193 I CA -0.487 60.755 61.300 -0.097 0.000 1.185 193 I CB 1.551 39.463 38.000 -0.146 0.000 1.341 193 I HN 0.511 nan 8.210 nan 0.000 0.455 194 R N 4.660 125.065 120.500 -0.158 0.000 2.409 194 R HA 0.459 4.799 4.340 -0.000 0.000 0.313 194 R C -0.477 175.846 176.300 0.039 0.000 0.953 194 R CA -0.401 55.656 56.100 -0.073 0.000 0.849 194 R CB 1.483 31.800 30.300 0.029 0.000 1.171 194 R HN 0.809 nan 8.270 nan 0.000 0.458 195 T N 0.142 114.709 114.554 0.021 0.000 2.912 195 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 195 T C 1.023 175.804 174.700 0.134 0.000 0.989 195 T CA 0.246 62.420 62.100 0.123 0.000 0.995 195 T CB 1.704 70.680 68.868 0.181 0.000 1.077 195 T HN 0.766 nan 8.240 nan 0.000 0.531 196 G N -0.667 108.234 108.800 0.168 0.000 2.175 196 G HA2 0.155 4.115 3.960 -0.000 0.000 0.244 196 G HA3 0.155 4.115 3.960 -0.000 0.000 0.244 196 G C 1.193 176.158 174.900 0.110 0.000 0.982 196 G CA 0.557 45.742 45.100 0.142 0.000 0.641 196 G HN 2.341 nan 8.290 nan 0.000 0.527 197 G N -1.121 107.760 108.800 0.135 0.000 2.253 197 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 197 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 197 G C 0.199 175.092 174.900 -0.013 0.000 0.998 197 G CA 1.044 46.199 45.100 0.091 0.000 0.621 197 G HN 0.985 nan 8.290 nan 0.000 0.524 198 E N 0.569 120.762 120.200 -0.012 0.000 2.349 198 E HA 0.479 4.829 4.350 -0.000 0.000 0.265 198 E C -0.028 176.587 176.600 0.025 0.000 1.064 198 E CA -0.281 56.046 56.400 -0.121 0.000 0.886 198 E CB 0.334 29.941 29.700 -0.154 0.000 1.036 198 E HN 0.655 nan 8.360 nan 0.000 0.413 199 H N 2.193 121.082 119.070 -0.303 0.000 2.351 199 H HA 0.374 4.930 4.556 -0.000 0.000 0.232 199 H C -0.166 174.957 175.328 -0.342 0.000 1.452 199 H CA -0.347 55.253 56.048 -0.746 0.000 1.236 199 H CB 0.514 29.668 29.762 -1.013 0.000 1.579 199 H HN 0.010 nan 8.280 nan 0.000 0.535 200 R N 0.427 120.976 120.500 0.081 0.000 2.774 200 R HA 0.320 4.660 4.340 -0.000 0.000 0.272 200 R C 0.164 176.568 176.300 0.173 0.000 1.000 200 R CA -0.788 55.367 56.100 0.093 0.000 0.906 200 R CB 1.925 32.234 30.300 0.014 0.000 1.227 200 R HN 0.198 nan 8.270 nan 0.000 0.468 201 I N 0.555 121.218 120.570 0.156 0.000 2.716 201 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 201 I C 0.056 176.267 176.117 0.158 0.000 1.172 201 I CA 0.651 62.048 61.300 0.163 0.000 1.478 201 I CB 0.228 38.306 38.000 0.129 0.000 1.104 201 I HN 0.654 nan 8.210 nan 0.000 0.439 202 S N 2.340 118.125 115.700 0.143 0.000 3.628 202 S HA -0.235 4.235 4.470 -0.000 0.000 0.373 202 S C 0.605 175.346 174.600 0.235 0.000 0.968 202 S CA 0.795 59.119 58.200 0.207 0.000 1.215 202 S CB -1.616 61.759 63.200 0.291 0.000 0.912 202 S HN 0.709 nan 8.310 nan 0.000 0.495 203 N N -1.003 117.802 118.700 0.174 0.000 2.725 203 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 203 N C -0.190 175.438 175.510 0.197 0.000 1.103 203 N CA 1.346 54.494 53.050 0.163 0.000 0.707 203 N CB -1.266 37.315 38.487 0.157 0.000 1.043 203 N HN 0.595 nan 8.380 nan 0.000 0.553 204 F N 0.614 120.517 119.950 -0.079 0.000 2.192 204 F HA 0.503 5.030 4.527 -0.000 0.000 0.269 204 F C 0.777 176.630 175.800 0.088 0.000 0.946 204 F CA -1.024 56.841 58.000 -0.225 0.000 1.139 204 F CB -0.206 38.498 39.000 -0.494 0.000 1.877 204 F HN 0.004 nan 8.300 nan 0.000 0.571 205 L N 2.640 123.397 121.223 -0.777 0.000 2.678 205 L HA -0.142 4.198 4.340 -0.000 0.000 0.285 205 L C 0.635 177.405 176.870 -0.166 0.000 1.233 205 L CA 0.397 54.941 54.840 -0.493 0.000 0.920 205 L CB -0.276 41.253 42.059 -0.883 0.000 1.176 205 L HN 0.608 nan 8.230 nan 0.000 0.495 206 L N 3.099 124.323 121.223 0.002 0.000 2.638 206 L HA 0.014 4.354 4.340 -0.000 0.000 0.195 206 L C 1.814 178.710 176.870 0.044 0.000 1.065 206 L CA 0.183 55.039 54.840 0.026 0.000 0.859 206 L CB -0.343 41.760 42.059 0.075 0.000 1.269 206 L HN 0.779 nan 8.230 nan 0.000 0.484 207 W N 2.013 123.281 121.300 -0.053 0.000 2.358 207 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 207 W C 1.770 178.253 176.519 -0.060 0.000 1.208 207 W CA 1.520 58.836 57.345 -0.048 0.000 1.274 207 W CB 0.068 29.514 29.460 -0.023 0.000 1.138 207 W HN 0.245 nan 8.180 nan 0.000 0.515 208 Q N 0.573 120.457 119.800 0.140 0.000 2.436 208 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 208 Q C 1.735 177.679 176.000 -0.093 0.000 0.965 208 Q CA 1.531 57.354 55.803 0.033 0.000 0.910 208 Q CB -0.474 28.260 28.738 -0.006 0.000 0.980 208 Q HN 0.620 nan 8.270 nan 0.000 0.491 209 I N -4.920 115.563 120.570 -0.145 0.000 3.927 209 I HA 0.475 4.645 4.170 -0.000 0.000 0.332 209 I C 1.316 177.308 176.117 -0.210 0.000 1.485 209 I CA -0.137 61.070 61.300 -0.155 0.000 1.131 209 I CB 0.237 38.147 38.000 -0.149 0.000 1.092 209 I HN -0.070 nan 8.210 nan 0.000 0.410 210 A N 1.324 123.941 122.820 -0.337 0.000 1.997 210 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 210 A C 1.555 178.667 177.584 -0.786 0.000 1.172 210 A CA 1.887 53.561 52.037 -0.604 0.000 0.645 210 A CB -0.816 17.680 19.000 -0.841 0.000 0.813 210 A HN 0.698 nan 8.150 nan 0.000 0.454 211 Y N -1.599 118.649 120.300 -0.086 0.000 2.500 211 Y HA 0.562 5.112 4.550 -0.000 0.000 0.246 211 Y C 1.278 177.175 175.900 -0.005 0.000 1.146 211 Y CA -0.673 57.401 58.100 -0.044 0.000 1.230 211 Y CB -0.323 38.116 38.460 -0.034 0.000 1.214 211 Y HN 0.309 nan 8.280 nan 0.000 0.526 212 A N 0.697 123.549 122.820 0.053 0.000 2.425 212 A HA 0.260 4.580 4.320 -0.000 0.000 0.242 212 A C 0.158 177.797 177.584 0.092 0.000 1.077 212 A CA -0.309 51.775 52.037 0.077 0.000 0.781 212 A CB 0.178 19.174 19.000 -0.006 0.000 1.020 212 A HN 0.264 nan 8.150 nan 0.000 0.494 213 E N 0.401 120.708 120.200 0.178 0.000 2.354 213 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 213 E C -1.169 175.489 176.600 0.096 0.000 1.036 213 E CA 0.161 56.673 56.400 0.187 0.000 0.876 213 E CB 0.370 30.320 29.700 0.416 0.000 1.009 213 E HN 0.434 nan 8.360 nan 0.000 0.416 214 L N 5.149 126.400 121.223 0.048 0.000 2.342 214 L HA 0.375 4.715 4.340 -0.000 0.000 0.276 214 L C -1.140 175.648 176.870 -0.137 0.000 0.997 214 L CA -1.024 53.762 54.840 -0.090 0.000 0.838 214 L CB 0.946 42.963 42.059 -0.071 0.000 1.224 214 L HN 0.611 nan 8.230 nan 0.000 0.416 215 Y N 3.792 123.865 120.300 -0.379 0.000 2.328 215 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 215 Y C -1.089 174.501 175.900 -0.517 0.000 0.960 215 Y CA -0.612 57.315 58.100 -0.289 0.000 1.134 215 Y CB 1.067 39.489 38.460 -0.063 0.000 1.166 215 Y HN 0.292 nan 8.280 nan 0.000 0.464 216 F N 3.585 123.339 119.950 -0.326 0.000 2.436 216 F HA 0.556 5.082 4.527 -0.000 0.000 0.340 216 F C 0.266 175.859 175.800 -0.345 0.000 1.113 216 F CA -0.595 57.241 58.000 -0.274 0.000 1.022 216 F CB 2.135 40.858 39.000 -0.461 0.000 1.128 216 F HN 0.344 nan 8.300 nan 0.000 0.466 217 T N 1.773 116.373 114.554 0.077 0.000 2.916 217 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 217 T C 0.233 175.042 174.700 0.182 0.000 1.031 217 T CA -0.662 61.498 62.100 0.100 0.000 0.993 217 T CB 1.003 70.019 68.868 0.247 0.000 1.045 217 T HN 0.555 nan 8.240 nan 0.000 0.454 218 D N 2.165 122.659 120.400 0.156 0.000 2.347 218 D HA 0.049 4.689 4.640 -0.000 0.000 0.215 218 D C 1.097 177.491 176.300 0.156 0.000 0.976 218 D CA 0.468 54.555 54.000 0.145 0.000 0.884 218 D CB 0.150 41.014 40.800 0.108 0.000 0.915 218 D HN 0.328 nan 8.370 nan 0.000 0.526 219 V N 1.742 121.764 119.914 0.180 0.000 2.901 219 V HA -0.095 4.025 4.120 -0.000 0.000 0.307 219 V C 0.842 177.068 176.094 0.220 0.000 1.084 219 V CA 0.099 62.514 62.300 0.192 0.000 1.184 219 V CB 0.624 32.576 31.823 0.215 0.000 0.941 219 V HN 0.018 nan 8.190 nan 0.000 0.493 220 L N 4.509 125.862 121.223 0.216 0.000 2.326 220 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 220 L C 1.289 178.261 176.870 0.170 0.000 1.092 220 L CA -0.214 54.765 54.840 0.232 0.000 0.810 220 L CB 0.683 42.934 42.059 0.321 0.000 1.153 220 L HN 0.849 nan 8.230 nan 0.000 0.439 221 W N 4.408 125.713 121.300 0.008 0.000 2.290 221 W HA -0.166 4.493 4.660 -0.000 0.000 0.318 221 W C -0.954 175.485 176.519 -0.134 0.000 1.248 221 W CA 1.775 59.084 57.345 -0.061 0.000 1.263 221 W CB -0.880 28.510 29.460 -0.117 0.000 1.147 221 W HN 0.492 nan 8.180 nan 0.000 0.494 222 P HA -0.121 nan 4.420 nan 0.000 0.220 222 P C 0.920 177.868 177.300 -0.586 0.000 1.148 222 P CA 1.910 64.498 63.100 -0.855 0.000 0.803 222 P CB -0.298 30.429 31.700 -1.621 0.000 0.782 223 D N -1.569 118.656 120.400 -0.291 0.000 2.305 223 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 223 D C 0.500 176.699 176.300 -0.167 0.000 0.974 223 D CA 0.034 53.975 54.000 -0.098 0.000 0.871 223 D CB -0.475 40.385 40.800 0.100 0.000 0.947 223 D HN 0.167 nan 8.370 nan 0.000 0.516 224 F N 3.313 123.049 119.950 -0.356 0.000 2.546 224 F HA 0.010 4.537 4.527 -0.000 0.000 0.388 224 F C 0.446 175.983 175.800 -0.438 0.000 1.051 224 F CA -0.383 57.399 58.000 -0.363 0.000 1.130 224 F CB 0.215 38.956 39.000 -0.431 0.000 1.044 224 F HN -0.124 nan 8.300 nan 0.000 0.553 225 D N 2.528 122.452 120.400 -0.794 0.000 2.727 225 D HA 0.219 4.859 4.640 -0.000 0.000 0.264 225 D C 0.596 176.533 176.300 -0.605 0.000 1.101 225 D CA -0.547 53.126 54.000 -0.544 0.000 1.122 225 D CB 0.339 40.951 40.800 -0.313 0.000 1.390 225 D HN 0.395 nan 8.370 nan 0.000 0.606 226 E N -0.888 119.094 120.200 -0.362 0.000 2.219 226 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 226 E C 1.684 178.058 176.600 -0.378 0.000 0.998 226 E CA 1.601 57.757 56.400 -0.406 0.000 0.818 226 E CB -0.078 29.602 29.700 -0.033 0.000 0.741 226 E HN 0.553 nan 8.360 nan 0.000 0.477 227 Q N 0.337 119.972 119.800 -0.275 0.000 2.123 227 Q HA -0.147 4.192 4.340 -0.000 0.000 0.196 227 Q C 1.283 177.142 176.000 -0.235 0.000 0.958 227 Q CA 1.171 56.866 55.803 -0.179 0.000 0.841 227 Q CB 0.249 28.914 28.738 -0.121 0.000 0.915 227 Q HN 0.202 nan 8.270 nan 0.000 0.455 228 D N 0.140 120.286 120.400 -0.422 0.000 2.117 228 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 228 D C 1.639 177.688 176.300 -0.418 0.000 0.987 228 D CA 0.813 54.523 54.000 -0.484 0.000 0.829 228 D CB -0.246 39.974 40.800 -0.968 0.000 0.961 228 D HN 0.209 nan 8.370 nan 0.000 0.460 229 F N 1.827 121.294 119.950 -0.806 0.000 2.051 229 F HA -0.168 4.359 4.527 0.000 0.000 0.296 229 F C 2.511 178.136 175.800 -0.290 0.000 1.122 229 F CA 1.509 59.219 58.000 -0.484 0.000 1.201 229 F CB -0.759 37.650 39.000 -0.985 0.000 0.978 229 F HN -0.062 nan 8.300 nan 0.000 0.472 230 E N -0.415 119.750 120.200 -0.058 0.000 2.114 230 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 230 E C 2.356 179.001 176.600 0.075 0.000 1.008 230 E CA 1.860 58.328 56.400 0.114 0.000 0.810 230 E CB -0.939 28.834 29.700 0.121 0.000 0.739 230 E HN 0.412 nan 8.360 nan 0.000 0.456 231 G N -0.160 108.654 108.800 0.024 0.000 2.422 231 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 231 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 231 G C 1.640 176.497 174.900 -0.072 0.000 1.140 231 G CA 0.712 45.831 45.100 0.032 0.000 0.775 231 G HN 0.451 nan 8.290 nan 0.000 0.545 232 A N 0.620 123.289 122.820 -0.251 0.000 1.872 232 A HA 0.180 4.500 4.320 -0.000 0.000 0.214 232 A C 2.396 179.857 177.584 -0.205 0.000 1.187 232 A CA 0.981 52.561 52.037 -0.762 0.000 0.614 232 A CB -0.405 18.211 19.000 -0.641 0.000 0.826 232 A HN 0.321 nan 8.150 nan 0.000 0.442 233 L N -0.131 121.116 121.223 0.039 0.000 2.046 233 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 233 L C 2.414 179.384 176.870 0.166 0.000 1.077 233 L CA 1.273 56.189 54.840 0.127 0.000 0.747 233 L CB -0.644 41.501 42.059 0.143 0.000 0.896 233 L HN 0.393 nan 8.230 nan 0.000 0.432 234 N N 0.249 119.017 118.700 0.113 0.000 2.069 234 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 234 N C 1.882 177.470 175.510 0.131 0.000 1.031 234 N CA 1.627 54.745 53.050 0.114 0.000 0.852 234 N CB -0.378 38.161 38.487 0.087 0.000 1.018 234 N HN 0.325 nan 8.380 nan 0.000 0.423 235 A N 1.042 123.935 122.820 0.121 0.000 1.892 235 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 235 A C 2.171 179.867 177.584 0.187 0.000 1.188 235 A CA 1.503 53.642 52.037 0.169 0.000 0.631 235 A CB -1.219 17.927 19.000 0.244 0.000 0.822 235 A HN 0.342 nan 8.150 nan 0.000 0.447 236 F N 0.976 120.959 119.950 0.054 0.000 2.091 236 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 236 F C 2.523 178.368 175.800 0.076 0.000 1.103 236 F CA 1.555 59.598 58.000 0.072 0.000 1.228 236 F CB -0.531 38.500 39.000 0.052 0.000 0.984 236 F HN 0.270 nan 8.300 nan 0.000 0.477 237 A N 0.668 123.590 122.820 0.170 0.000 1.865 237 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 237 A C 2.086 179.642 177.584 -0.047 0.000 1.191 237 A CA 1.988 54.053 52.037 0.046 0.000 0.623 237 A CB -1.062 18.012 19.000 0.124 0.000 0.826 237 A HN 0.548 nan 8.150 nan 0.000 0.444 238 N N -0.147 118.553 118.700 0.001 0.000 2.166 238 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 238 N C 1.788 177.262 175.510 -0.060 0.000 1.019 238 N CA 1.510 54.548 53.050 -0.020 0.000 0.856 238 N CB -0.430 38.067 38.487 0.017 0.000 0.993 238 N HN 0.558 nan 8.380 nan 0.000 0.426 239 R N 0.728 121.213 120.500 -0.025 0.000 2.119 239 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 239 R C 1.925 178.219 176.300 -0.010 0.000 1.088 239 R CA 0.532 56.666 56.100 0.056 0.000 0.984 239 R CB -0.052 30.359 30.300 0.186 0.000 0.884 239 R HN 0.372 nan 8.270 nan 0.000 0.447 240 E N 0.926 120.994 120.200 -0.221 0.000 2.204 240 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 240 E C 1.763 178.282 176.600 -0.135 0.000 0.989 240 E CA 0.871 57.106 56.400 -0.274 0.000 0.824 240 E CB 0.241 29.627 29.700 -0.524 0.000 0.756 240 E HN 0.269 nan 8.360 nan 0.000 0.477 241 R N -0.360 120.062 120.500 -0.129 0.000 2.093 241 R HA 0.040 4.380 4.340 -0.000 0.000 0.224 241 R C 2.486 178.686 176.300 -0.165 0.000 1.101 241 R CA 0.662 56.694 56.100 -0.113 0.000 0.979 241 R CB -0.076 30.170 30.300 -0.091 0.000 0.877 241 R HN -0.010 nan 8.270 nan 0.000 0.441 242 R N -0.276 120.056 120.500 -0.281 0.000 2.093 242 R HA 0.051 4.391 4.340 -0.000 0.000 0.224 242 R C -0.150 175.769 176.300 -0.634 0.000 1.101 242 R CA 0.930 56.699 56.100 -0.552 0.000 0.979 242 R CB 0.323 30.098 30.300 -0.876 0.000 0.877 242 R HN -0.024 nan 8.270 nan 0.000 0.441 243 F N 0.000 119.922 119.950 -0.047 0.000 2.286 243 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 243 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 243 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 243 F HN 0.000 nan 8.300 nan 0.000 0.574