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 3pp9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLIRELETN DLDNFPEIDD SFIVNARLXL SLSKVNRRIE YTVEDVPSYE DATA SEQUENCE KSYLXXXXXE LVYNEYINKP NQIIYIALLH NQIIGFIVLK KNWNNYAYIE DATA SEQUENCE DITVDKKYRT LGVGKRLIAQ AKQWAKEGNX PGIXLETQNN NVAACKFYEK DATA SEQUENCE CGFVIGGFDF LVYKGLNXTS DEVAIYWYLH F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.518 174.600 -0.137 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 3 L N 2.077 123.208 121.223 -0.154 0.000 2.559 3 L HA 0.445 4.784 4.340 -0.002 0.000 0.282 3 L C -0.719 176.081 176.870 -0.115 0.000 1.232 3 L CA 0.349 55.091 54.840 -0.163 0.000 0.885 3 L CB 0.074 42.047 42.059 -0.143 0.000 1.131 3 L HN 0.584 nan 8.230 nan 0.000 0.498 4 L N 6.247 127.402 121.223 -0.113 0.000 2.362 4 L HA 0.604 4.943 4.340 -0.002 0.000 0.275 4 L C -1.155 175.676 176.870 -0.065 0.000 0.998 4 L CA -0.276 54.518 54.840 -0.077 0.000 0.820 4 L CB 1.487 43.507 42.059 -0.065 0.000 1.270 4 L HN 0.419 nan 8.230 nan 0.000 0.415 5 I N 5.531 126.074 120.570 -0.045 0.000 2.362 5 I HA 0.560 4.729 4.170 -0.002 0.000 0.289 5 I C -0.125 176.014 176.117 0.037 0.000 0.994 5 I CA -0.324 60.964 61.300 -0.020 0.000 1.158 5 I CB 1.316 39.278 38.000 -0.063 0.000 1.315 5 I HN 0.803 nan 8.210 nan 0.000 0.451 6 R N 3.262 123.829 120.500 0.112 0.000 2.764 6 R HA 0.531 4.870 4.340 -0.002 0.000 0.270 6 R C -0.720 175.725 176.300 0.241 0.000 1.014 6 R CA -0.941 55.269 56.100 0.183 0.000 0.904 6 R CB 1.777 32.125 30.300 0.080 0.000 1.236 6 R HN 0.465 nan 8.270 nan 0.000 0.466 7 E N 1.412 121.718 120.200 0.178 0.000 2.414 7 E HA 0.033 4.382 4.350 -0.002 0.000 0.263 7 E C -0.651 175.909 176.600 -0.068 0.000 1.000 7 E CA -0.568 55.772 56.400 -0.101 0.000 0.914 7 E CB 0.697 30.322 29.700 -0.125 0.000 0.948 7 E HN 0.446 nan 8.360 nan 0.000 0.444 8 L N 4.067 125.219 121.223 -0.118 0.000 2.485 8 L HA 0.071 4.409 4.340 -0.002 0.000 0.275 8 L C -0.526 176.326 176.870 -0.030 0.000 1.207 8 L CA 0.947 55.752 54.840 -0.059 0.000 0.855 8 L CB 0.577 42.593 42.059 -0.072 0.000 1.114 8 L HN 0.595 nan 8.230 nan 0.000 0.485 9 E N 2.096 122.295 120.200 -0.002 0.000 2.277 9 E HA 0.277 4.626 4.350 -0.002 0.000 0.266 9 E C 0.562 177.180 176.600 0.030 0.000 0.901 9 E CA -0.452 55.955 56.400 0.012 0.000 0.782 9 E CB 1.576 31.282 29.700 0.010 0.000 1.228 9 E HN 0.672 nan 8.360 nan 0.000 0.424 10 T N 0.733 115.306 114.554 0.031 0.000 2.699 10 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 10 T C 1.160 175.886 174.700 0.044 0.000 1.036 10 T CA 1.697 63.821 62.100 0.039 0.000 1.147 10 T CB -0.306 68.581 68.868 0.031 0.000 0.862 10 T HN 0.474 nan 8.240 nan 0.000 0.446 11 N N 0.719 119.440 118.700 0.034 0.000 2.519 11 N HA -0.086 4.653 4.740 -0.002 0.000 0.186 11 N C 0.955 176.489 175.510 0.039 0.000 1.062 11 N CA 0.543 53.612 53.050 0.032 0.000 0.910 11 N CB 0.029 38.529 38.487 0.021 0.000 0.958 11 N HN 0.361 nan 8.380 nan 0.000 0.445 12 D N 0.571 121.001 120.400 0.049 0.000 2.333 12 D HA 0.027 4.666 4.640 -0.002 0.000 0.208 12 D C 1.921 178.313 176.300 0.153 0.000 0.984 12 D CA 0.194 54.231 54.000 0.061 0.000 0.873 12 D CB 0.106 40.929 40.800 0.040 0.000 0.935 12 D HN 0.276 nan 8.370 nan 0.000 0.521 13 L N 1.284 122.600 121.223 0.155 0.000 2.081 13 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 13 L C 1.780 178.763 176.870 0.188 0.000 1.080 13 L CA 1.471 56.427 54.840 0.192 0.000 0.754 13 L CB -0.386 41.744 42.059 0.118 0.000 0.893 13 L HN 0.052 nan 8.230 nan 0.000 0.433 14 D N -2.564 117.913 120.400 0.129 0.000 2.354 14 D HA -0.093 4.546 4.640 -0.002 0.000 0.209 14 D C 1.212 177.577 176.300 0.108 0.000 1.015 14 D CA 0.316 54.379 54.000 0.105 0.000 0.867 14 D CB -0.390 40.449 40.800 0.065 0.000 0.933 14 D HN 0.179 nan 8.370 nan 0.000 0.520 15 N N -0.291 118.472 118.700 0.105 0.000 2.268 15 N HA 0.096 4.834 4.740 -0.002 0.000 0.204 15 N C -0.863 174.680 175.510 0.054 0.000 1.124 15 N CA -0.248 52.836 53.050 0.057 0.000 0.838 15 N CB -0.102 38.389 38.487 0.007 0.000 0.994 15 N HN 0.200 nan 8.380 nan 0.000 0.489 16 F N 3.757 123.720 119.950 0.022 0.000 2.413 16 F HA 0.273 4.799 4.527 -0.002 0.000 0.359 16 F C -1.625 174.208 175.800 0.056 0.000 1.122 16 F CA -1.750 56.264 58.000 0.024 0.000 1.160 16 F CB 0.892 39.921 39.000 0.047 0.000 1.146 16 F HN -0.001 nan 8.300 nan 0.000 0.514 17 P HA 0.131 nan 4.420 nan 0.000 0.279 17 P C -1.260 176.201 177.300 0.269 0.000 1.276 17 P CA -0.516 62.691 63.100 0.178 0.000 0.801 17 P CB 0.747 32.495 31.700 0.080 0.000 1.127 18 E N 0.255 120.569 120.200 0.189 0.000 2.299 18 E HA 0.238 4.586 4.350 -0.002 0.000 0.272 18 E C -0.256 176.464 176.600 0.200 0.000 1.043 18 E CA 0.053 56.563 56.400 0.183 0.000 0.895 18 E CB 0.130 29.903 29.700 0.122 0.000 1.011 18 E HN 0.332 nan 8.360 nan 0.000 0.432 19 I N 2.704 123.428 120.570 0.256 0.000 2.404 19 I HA 0.084 4.253 4.170 -0.002 0.000 0.293 19 I C -0.130 176.108 176.117 0.202 0.000 0.992 19 I CA -0.821 60.632 61.300 0.255 0.000 1.149 19 I CB 1.532 39.769 38.000 0.396 0.000 1.315 19 I HN 0.403 nan 8.210 nan 0.000 0.446 20 D N 6.050 126.535 120.400 0.142 0.000 2.374 20 D HA 0.016 4.655 4.640 -0.002 0.000 0.240 20 D C 0.329 176.692 176.300 0.105 0.000 1.229 20 D CA -0.106 53.958 54.000 0.106 0.000 0.895 20 D CB 0.710 41.550 40.800 0.066 0.000 1.046 20 D HN 0.494 nan 8.370 nan 0.000 0.498 21 D N 1.070 121.552 120.400 0.136 0.000 2.368 21 D HA -0.033 4.606 4.640 -0.002 0.000 0.218 21 D C 0.204 176.629 176.300 0.209 0.000 1.112 21 D CA -0.389 53.701 54.000 0.150 0.000 0.834 21 D CB -0.340 40.584 40.800 0.206 0.000 0.953 21 D HN 0.167 nan 8.370 nan 0.000 0.505 22 S N 0.089 115.871 115.700 0.136 0.000 2.603 22 S HA 0.575 5.044 4.470 -0.002 0.000 0.268 22 S C -0.029 174.665 174.600 0.157 0.000 1.317 22 S CA -0.711 57.536 58.200 0.079 0.000 1.012 22 S CB 0.377 63.571 63.200 -0.009 0.000 0.926 22 S HN 0.330 nan 8.310 nan 0.000 0.539 23 F N -1.143 118.785 119.950 -0.036 0.000 2.685 23 F HA 0.707 5.233 4.527 -0.002 0.000 0.315 23 F C -1.369 174.369 175.800 -0.103 0.000 1.126 23 F CA -1.749 56.203 58.000 -0.079 0.000 0.950 23 F CB 0.688 39.627 39.000 -0.102 0.000 1.360 23 F HN 0.341 nan 8.300 nan 0.000 0.469 24 I N 2.959 123.570 120.570 0.069 0.000 2.353 24 I HA 0.369 4.538 4.170 -0.002 0.000 0.293 24 I C -0.333 175.746 176.117 -0.064 0.000 0.992 24 I CA -0.922 60.331 61.300 -0.079 0.000 1.268 24 I CB 1.253 39.230 38.000 -0.038 0.000 1.387 24 I HN 0.454 nan 8.210 nan 0.000 0.478 25 V N 7.811 127.509 119.914 -0.361 0.000 2.364 25 V HA 0.240 4.359 4.120 -0.002 0.000 0.272 25 V C 0.678 176.604 176.094 -0.279 0.000 1.036 25 V CA -0.388 61.676 62.300 -0.394 0.000 0.880 25 V CB 1.114 32.329 31.823 -1.013 0.000 0.991 25 V HN 0.896 nan 8.190 nan 0.000 0.460 26 N N 3.076 121.708 118.700 -0.113 0.000 2.143 26 N HA 0.478 5.217 4.740 -0.002 0.000 0.222 26 N C -0.261 175.242 175.510 -0.012 0.000 1.264 26 N CA 0.473 53.493 53.050 -0.051 0.000 0.897 26 N CB 1.344 39.812 38.487 -0.031 0.000 1.092 26 N HN 0.647 nan 8.380 nan 0.000 0.516 27 A N 0.306 123.121 122.820 -0.008 0.000 2.511 27 A HA 0.809 5.128 4.320 -0.002 0.000 0.293 27 A C -1.565 176.033 177.584 0.023 0.000 1.098 27 A CA -0.944 51.104 52.037 0.018 0.000 0.643 27 A CB 1.234 20.248 19.000 0.022 0.000 1.302 27 A HN 0.368 nan 8.150 nan 0.000 0.446 28 R N -0.092 120.429 120.500 0.035 0.000 2.739 28 R HA 0.773 5.111 4.340 -0.002 0.000 0.271 28 R C -1.356 174.963 176.300 0.032 0.000 1.010 28 R CA -0.898 55.222 56.100 0.033 0.000 0.897 28 R CB 0.721 31.050 30.300 0.048 0.000 1.236 28 R HN 0.454 nan 8.270 nan 0.000 0.466 32 S N 0.987 116.704 115.700 0.028 0.000 2.618 32 S HA 0.874 5.343 4.470 -0.002 0.000 0.277 32 S C -1.360 173.341 174.600 0.167 0.000 1.138 32 S CA -0.932 57.327 58.200 0.098 0.000 0.844 32 S CB 2.243 65.485 63.200 0.070 0.000 1.127 32 S HN 0.516 nan 8.310 nan 0.000 0.474 33 L N 1.703 123.031 121.223 0.175 0.000 2.346 33 L HA 0.706 5.045 4.340 -0.002 0.000 0.276 33 L C 0.068 176.995 176.870 0.095 0.000 1.006 33 L CA -0.611 54.326 54.840 0.162 0.000 0.817 33 L CB 2.109 44.271 42.059 0.171 0.000 1.272 33 L HN 0.846 nan 8.230 nan 0.000 0.421 34 S N 0.750 116.492 115.700 0.071 0.000 2.608 34 S HA 0.356 4.825 4.470 -0.002 0.000 0.291 34 S C 0.519 175.140 174.600 0.036 0.000 1.146 34 S CA -0.624 57.604 58.200 0.045 0.000 1.043 34 S CB 1.456 64.676 63.200 0.034 0.000 1.037 34 S HN 0.579 nan 8.310 nan 0.000 0.520 35 K N 1.498 121.914 120.400 0.027 0.000 2.459 35 K HA 0.236 4.555 4.320 -0.002 0.000 0.193 35 K C -0.167 176.440 176.600 0.012 0.000 1.030 35 K CA 0.279 56.577 56.287 0.019 0.000 1.026 35 K CB -0.013 32.497 32.500 0.017 0.000 0.809 35 K HN 0.348 nan 8.250 nan 0.000 0.504 36 V N 2.988 122.909 119.914 0.013 0.000 2.368 36 V HA 0.102 4.221 4.120 -0.002 0.000 0.266 36 V C 0.699 176.796 176.094 0.006 0.000 1.045 36 V CA -0.548 61.756 62.300 0.008 0.000 0.899 36 V CB 0.307 32.136 31.823 0.009 0.000 1.006 36 V HN 0.617 nan 8.190 nan 0.000 0.470 37 N N 4.517 123.217 118.700 -0.001 0.000 2.725 37 N HA -0.248 4.491 4.740 -0.002 0.000 0.249 37 N C 1.061 176.565 175.510 -0.010 0.000 1.103 37 N CA 0.704 53.749 53.050 -0.008 0.000 0.707 37 N CB -0.253 38.230 38.487 -0.005 0.000 1.043 37 N HN 1.014 nan 8.380 nan 0.000 0.553 38 R N -1.396 119.101 120.500 -0.006 0.000 3.484 38 R HA -0.253 4.086 4.340 -0.002 0.000 0.260 38 R C -0.549 175.753 176.300 0.003 0.000 1.053 38 R CA 1.489 57.585 56.100 -0.007 0.000 0.703 38 R CB -2.202 28.079 30.300 -0.031 0.000 1.089 38 R HN 0.491 nan 8.270 nan 0.000 0.459 39 R N 1.343 121.854 120.500 0.018 0.000 2.370 39 R HA 0.280 4.619 4.340 -0.002 0.000 0.309 39 R C 0.069 176.407 176.300 0.063 0.000 1.059 39 R CA -0.255 55.864 56.100 0.032 0.000 0.981 39 R CB 0.445 30.762 30.300 0.028 0.000 0.972 39 R HN 0.359 nan 8.270 nan 0.000 0.437 40 I N 4.636 125.255 120.570 0.082 0.000 2.325 40 I HA 0.141 4.310 4.170 -0.002 0.000 0.291 40 I C 0.255 176.444 176.117 0.120 0.000 1.019 40 I CA 0.038 61.429 61.300 0.152 0.000 1.302 40 I CB 1.337 39.466 38.000 0.215 0.000 1.401 40 I HN 0.598 nan 8.210 nan 0.000 0.485 41 E N 5.670 125.937 120.200 0.111 0.000 2.316 41 E HA 0.626 4.975 4.350 -0.002 0.000 0.258 41 E C -1.568 175.105 176.600 0.122 0.000 0.952 41 E CA -0.755 55.679 56.400 0.057 0.000 0.818 41 E CB 2.573 32.270 29.700 -0.005 0.000 1.260 41 E HN 0.498 nan 8.360 nan 0.000 0.416 42 Y N -2.371 117.946 120.300 0.029 0.000 2.638 42 Y HA 0.636 5.185 4.550 -0.002 0.000 0.335 42 Y C -1.030 174.891 175.900 0.035 0.000 1.155 42 Y CA -1.056 57.056 58.100 0.020 0.000 1.046 42 Y CB 1.145 39.621 38.460 0.026 0.000 1.303 42 Y HN 0.489 nan 8.280 nan 0.000 0.460 43 T N -0.666 114.047 114.554 0.266 0.000 2.906 43 T HA 0.774 5.123 4.350 -0.002 0.000 0.295 43 T C -1.488 173.385 174.700 0.288 0.000 1.075 43 T CA -0.896 61.314 62.100 0.184 0.000 1.005 43 T CB 1.576 70.492 68.868 0.079 0.000 1.136 43 T HN 0.726 nan 8.240 nan 0.000 0.498 44 V N 1.608 121.654 119.914 0.221 0.000 2.427 44 V HA 0.588 4.707 4.120 -0.002 0.000 0.286 44 V C 0.029 176.181 176.094 0.097 0.000 1.034 44 V CA -0.618 61.781 62.300 0.165 0.000 0.893 44 V CB 1.274 33.194 31.823 0.163 0.000 0.982 44 V HN 1.037 nan 8.190 nan 0.000 0.452 45 E N 2.722 122.967 120.200 0.075 0.000 2.210 45 E HA 0.344 4.693 4.350 -0.002 0.000 0.266 45 E C -1.273 175.355 176.600 0.047 0.000 0.883 45 E CA -0.806 55.627 56.400 0.055 0.000 0.761 45 E CB 1.468 31.198 29.700 0.050 0.000 1.156 45 E HN 0.674 nan 8.360 nan 0.000 0.412 46 D N 2.019 122.443 120.400 0.040 0.000 2.399 46 D HA 0.198 4.837 4.640 -0.002 0.000 0.241 46 D C -0.229 176.095 176.300 0.041 0.000 1.133 46 D CA 0.181 54.202 54.000 0.035 0.000 0.890 46 D CB 1.412 42.230 40.800 0.030 0.000 1.201 46 D HN 0.264 nan 8.370 nan 0.000 0.432 47 V N -1.183 118.759 119.914 0.046 0.000 3.007 47 V HA 0.616 4.735 4.120 -0.002 0.000 0.311 47 V C -2.814 173.325 176.094 0.076 0.000 1.120 47 V CA -2.360 59.981 62.300 0.067 0.000 0.980 47 V CB 1.662 33.544 31.823 0.098 0.000 1.033 47 V HN 0.247 nan 8.190 nan 0.000 0.429 48 P HA 0.213 nan 4.420 nan 0.000 0.262 48 P C -0.051 177.340 177.300 0.152 0.000 1.182 48 P CA 0.573 63.728 63.100 0.091 0.000 0.761 48 P CB 0.314 32.058 31.700 0.074 0.000 0.795 49 S N 2.633 118.392 115.700 0.099 0.000 2.592 49 S HA 0.501 4.970 4.470 -0.002 0.000 0.271 49 S C -0.207 174.494 174.600 0.169 0.000 1.326 49 S CA -0.027 58.215 58.200 0.069 0.000 1.024 49 S CB -0.050 63.152 63.200 0.005 0.000 0.921 49 S HN 0.530 nan 8.310 nan 0.000 0.527 50 Y N -1.283 118.996 120.300 -0.036 0.000 2.656 50 Y HA 0.645 5.193 4.550 -0.002 0.000 0.334 50 Y C -1.019 174.823 175.900 -0.097 0.000 1.179 50 Y CA -1.218 56.847 58.100 -0.059 0.000 1.050 50 Y CB 0.942 39.366 38.460 -0.061 0.000 1.308 50 Y HN 0.568 nan 8.280 nan 0.000 0.456 51 E N 2.323 122.532 120.200 0.015 0.000 2.179 51 E HA 0.574 4.923 4.350 -0.002 0.000 0.275 51 E C -1.568 174.960 176.600 -0.120 0.000 0.945 51 E CA -0.965 55.355 56.400 -0.134 0.000 0.792 51 E CB 1.500 31.153 29.700 -0.077 0.000 1.125 51 E HN 0.738 nan 8.360 nan 0.000 0.397 52 K N 0.980 121.159 120.400 -0.369 0.000 2.536 52 K HA 0.458 4.777 4.320 -0.002 0.000 0.269 52 K C -1.123 175.229 176.600 -0.413 0.000 0.965 52 K CA -0.977 55.119 56.287 -0.319 0.000 0.860 52 K CB 1.869 34.208 32.500 -0.268 0.000 1.423 52 K HN 0.275 nan 8.250 nan 0.000 0.438 53 S N 0.447 116.051 115.700 -0.160 0.000 2.541 53 S HA 0.141 4.610 4.470 -0.002 0.000 0.283 53 S C 0.365 175.042 174.600 0.128 0.000 1.196 53 S CA -0.671 57.528 58.200 -0.002 0.000 1.062 53 S CB 0.462 63.684 63.200 0.037 0.000 1.009 53 S HN 0.714 nan 8.310 nan 0.000 0.502 54 Y N 5.066 125.496 120.300 0.216 0.000 2.145 54 Y HA 0.176 4.725 4.550 -0.002 0.000 0.286 54 Y C 0.430 176.433 175.900 0.171 0.000 1.145 54 Y CA 1.539 59.812 58.100 0.289 0.000 1.148 54 Y CB -0.071 38.541 38.460 0.252 0.000 0.981 54 Y HN 0.583 nan 8.280 nan 0.000 0.507 62 L N 2.432 123.648 121.223 -0.012 0.000 2.260 62 L HA 0.393 4.732 4.340 -0.002 0.000 0.289 62 L C -1.328 175.450 176.870 -0.153 0.000 1.057 62 L CA -0.317 54.514 54.840 -0.015 0.000 0.811 62 L CB 1.171 43.224 42.059 -0.010 0.000 1.184 62 L HN 0.369 nan 8.230 nan 0.000 0.429 63 V N 7.272 127.156 119.914 -0.049 0.000 2.326 63 V HA 0.169 4.288 4.120 -0.002 0.000 0.281 63 V C 0.365 176.473 176.094 0.022 0.000 1.015 63 V CA -0.479 61.749 62.300 -0.120 0.000 0.823 63 V CB 0.601 32.399 31.823 -0.043 0.000 1.009 63 V HN 0.716 nan 8.190 nan 0.000 0.436 64 Y N 1.997 122.241 120.300 -0.094 0.000 2.193 64 Y HA -0.248 4.301 4.550 -0.002 0.000 0.285 64 Y C 2.358 178.283 175.900 0.042 0.000 1.166 64 Y CA 1.744 59.782 58.100 -0.103 0.000 1.181 64 Y CB -0.721 37.546 38.460 -0.322 0.000 0.976 64 Y HN 0.657 nan 8.280 nan 0.000 0.520 65 N N 0.756 119.545 118.700 0.147 0.000 2.348 65 N HA -0.199 4.540 4.740 -0.002 0.000 0.185 65 N C 1.128 176.687 175.510 0.081 0.000 1.019 65 N CA 0.962 54.069 53.050 0.096 0.000 0.880 65 N CB -0.056 38.457 38.487 0.042 0.000 0.965 65 N HN 0.554 nan 8.380 nan 0.000 0.437 66 E N -0.884 119.371 120.200 0.092 0.000 2.409 66 E HA -0.151 4.198 4.350 -0.002 0.000 0.198 66 E C 0.331 176.811 176.600 -0.200 0.000 1.024 66 E CA 0.644 57.012 56.400 -0.055 0.000 0.861 66 E CB 0.078 29.710 29.700 -0.114 0.000 0.788 66 E HN 0.563 nan 8.360 nan 0.000 0.521 67 Y N -0.304 120.005 120.300 0.014 0.000 2.467 67 Y HA 0.261 4.810 4.550 -0.002 0.000 0.250 67 Y C 0.598 176.483 175.900 -0.024 0.000 1.155 67 Y CA -0.220 57.877 58.100 -0.004 0.000 1.249 67 Y CB 0.610 39.059 38.460 -0.020 0.000 1.146 67 Y HN -0.117 nan 8.280 nan 0.000 0.524 68 I N 0.970 121.595 120.570 0.092 0.000 2.353 68 I HA 0.089 4.258 4.170 -0.002 0.000 0.293 68 I C 0.161 176.297 176.117 0.031 0.000 0.992 68 I CA -0.612 60.717 61.300 0.050 0.000 1.268 68 I CB 0.876 38.904 38.000 0.047 0.000 1.387 68 I HN 0.153 nan 8.210 nan 0.000 0.478 69 N N 4.412 123.131 118.700 0.032 0.000 2.726 69 N HA -0.167 4.572 4.740 -0.002 0.000 0.253 69 N C -1.331 174.201 175.510 0.037 0.000 1.059 69 N CA 0.765 53.836 53.050 0.034 0.000 0.701 69 N CB -0.439 38.064 38.487 0.026 0.000 0.899 69 N HN 0.444 nan 8.380 nan 0.000 0.548 70 K N -0.026 120.407 120.400 0.055 0.000 2.422 70 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 70 K C -1.770 174.900 176.600 0.117 0.000 0.933 70 K CA -1.598 54.726 56.287 0.061 0.000 0.798 70 K CB 1.602 34.122 32.500 0.033 0.000 1.238 70 K HN -0.102 nan 8.250 nan 0.000 0.428 71 P HA -0.024 nan 4.420 nan 0.000 0.217 71 P C 0.228 177.650 177.300 0.202 0.000 1.151 71 P CA 1.116 64.293 63.100 0.127 0.000 0.828 71 P CB 0.419 32.166 31.700 0.077 0.000 0.788 72 N N -0.755 118.075 118.700 0.218 0.000 2.234 72 N HA 0.078 4.817 4.740 -0.002 0.000 0.227 72 N C 0.136 175.947 175.510 0.502 0.000 1.151 72 N CA 0.132 53.372 53.050 0.317 0.000 0.865 72 N CB 0.354 38.955 38.487 0.190 0.000 1.066 72 N HN 0.436 nan 8.380 nan 0.000 0.515 73 Q N -0.463 119.590 119.800 0.422 0.000 2.418 73 Q HA 0.644 4.983 4.340 -0.002 0.000 0.282 73 Q C -1.411 174.676 176.000 0.145 0.000 1.044 73 Q CA -0.771 55.203 55.803 0.285 0.000 0.813 73 Q CB 2.616 31.428 28.738 0.123 0.000 1.428 73 Q HN 0.040 nan 8.270 nan 0.000 0.402 74 I N 0.799 121.340 120.570 -0.048 0.000 2.947 74 I HA 0.509 4.678 4.170 -0.002 0.000 0.301 74 I C -1.964 173.971 176.117 -0.302 0.000 1.453 74 I CA -1.083 60.071 61.300 -0.243 0.000 0.984 74 I CB 2.361 39.950 38.000 -0.686 0.000 1.333 74 I HN 0.810 nan 8.210 nan 0.000 0.475 75 I N 4.920 125.294 120.570 -0.327 0.000 2.465 75 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 75 I C -1.543 174.351 176.117 -0.371 0.000 1.014 75 I CA -0.546 60.584 61.300 -0.283 0.000 1.093 75 I CB 1.843 39.715 38.000 -0.212 0.000 1.267 75 I HN 0.372 nan 8.210 nan 0.000 0.431 76 Y N 6.017 126.278 120.300 -0.065 0.000 2.377 76 Y HA 0.595 5.144 4.550 -0.002 0.000 0.339 76 Y C 0.243 176.149 175.900 0.010 0.000 1.011 76 Y CA -0.837 57.241 58.100 -0.036 0.000 1.093 76 Y CB 1.682 40.118 38.460 -0.039 0.000 1.201 76 Y HN 0.332 nan 8.280 nan 0.000 0.455 77 I N 0.320 120.974 120.570 0.140 0.000 2.562 77 I HA 0.954 5.123 4.170 -0.002 0.000 0.301 77 I C -0.607 175.519 176.117 0.016 0.000 1.003 77 I CA -1.210 60.127 61.300 0.062 0.000 1.127 77 I CB 2.033 39.992 38.000 -0.070 0.000 1.304 77 I HN 0.597 nan 8.210 nan 0.000 0.446 78 A N 6.859 129.661 122.820 -0.030 0.000 2.260 78 A HA 0.770 5.089 4.320 -0.002 0.000 0.314 78 A C -0.708 176.791 177.584 -0.141 0.000 1.257 78 A CA -0.524 51.462 52.037 -0.084 0.000 0.871 78 A CB 0.571 19.510 19.000 -0.101 0.000 1.166 78 A HN 0.747 nan 8.150 nan 0.000 0.522 79 L N 2.828 123.963 121.223 -0.147 0.000 2.322 79 L HA 0.655 4.994 4.340 -0.002 0.000 0.281 79 L C -0.843 175.895 176.870 -0.220 0.000 1.014 79 L CA -0.679 54.057 54.840 -0.173 0.000 0.815 79 L CB 1.781 43.762 42.059 -0.131 0.000 1.247 79 L HN 0.659 nan 8.230 nan 0.000 0.421 80 L N 3.367 124.425 121.223 -0.276 0.000 2.464 80 L HA 0.508 4.847 4.340 -0.002 0.000 0.266 80 L C -0.353 176.337 176.870 -0.301 0.000 0.965 80 L CA -0.041 54.547 54.840 -0.419 0.000 0.833 80 L CB 1.019 42.747 42.059 -0.551 0.000 1.296 80 L HN 0.543 nan 8.230 nan 0.000 0.405 81 H N 4.274 123.291 119.070 -0.087 0.000 2.527 81 H HA -0.225 4.330 4.556 -0.002 0.000 0.321 81 H C 0.503 175.801 175.328 -0.050 0.000 1.092 81 H CA 0.998 57.014 56.048 -0.053 0.000 1.118 81 H CB -1.475 28.269 29.762 -0.031 0.000 1.536 81 H HN 0.917 nan 8.280 nan 0.000 0.407 82 N N -0.924 117.783 118.700 0.011 0.000 2.741 82 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 82 N C -0.500 174.989 175.510 -0.035 0.000 1.112 82 N CA 0.994 54.036 53.050 -0.013 0.000 0.750 82 N CB -0.324 38.169 38.487 0.010 0.000 1.119 82 N HN 0.660 nan 8.380 nan 0.000 0.561 83 Q N 0.148 119.909 119.800 -0.065 0.000 2.359 83 Q HA 0.519 4.858 4.340 -0.002 0.000 0.274 83 Q C -0.691 175.217 176.000 -0.155 0.000 1.074 83 Q CA -0.737 55.015 55.803 -0.085 0.000 0.810 83 Q CB 2.214 30.934 28.738 -0.031 0.000 1.342 83 Q HN 0.170 nan 8.270 nan 0.000 0.427 84 I N 3.740 124.189 120.570 -0.203 0.000 2.436 84 I HA 0.044 4.213 4.170 -0.002 0.000 0.289 84 I C 1.045 177.059 176.117 -0.172 0.000 1.083 84 I CA 0.381 61.519 61.300 -0.270 0.000 1.372 84 I CB 0.331 37.999 38.000 -0.553 0.000 1.408 84 I HN 0.674 nan 8.210 nan 0.000 0.516 85 I N 2.656 123.126 120.570 -0.167 0.000 4.082 85 I HA 0.598 4.767 4.170 -0.002 0.000 0.337 85 I C 0.570 176.653 176.117 -0.057 0.000 1.352 85 I CA -0.158 61.063 61.300 -0.132 0.000 1.097 85 I CB 0.496 38.241 38.000 -0.424 0.000 1.048 85 I HN 0.557 nan 8.210 nan 0.000 0.393 86 G N 1.548 110.329 108.800 -0.031 0.000 2.466 86 G HA2 0.530 4.489 3.960 -0.002 0.000 0.291 86 G HA3 0.530 4.489 3.960 -0.002 0.000 0.291 86 G C -1.600 173.345 174.900 0.075 0.000 1.460 86 G CA -0.498 44.572 45.100 -0.051 0.000 0.791 86 G HN 0.346 nan 8.290 nan 0.000 0.505 87 F N -1.356 118.579 119.950 -0.026 0.000 2.741 87 F HA 0.851 5.376 4.527 -0.002 0.000 0.311 87 F C -1.656 174.136 175.800 -0.014 0.000 1.149 87 F CA -1.453 56.541 58.000 -0.011 0.000 0.930 87 F CB 1.668 40.684 39.000 0.027 0.000 1.312 87 F HN 0.622 nan 8.300 nan 0.000 0.450 88 I N 2.324 123.019 120.570 0.208 0.000 2.569 88 I HA 0.689 4.858 4.170 -0.002 0.000 0.290 88 I C -1.693 174.500 176.117 0.127 0.000 1.088 88 I CA -1.073 60.293 61.300 0.111 0.000 1.047 88 I CB 2.056 40.100 38.000 0.074 0.000 1.237 88 I HN 0.620 nan 8.210 nan 0.000 0.421 89 V N 7.934 127.891 119.914 0.070 0.000 2.384 89 V HA 0.518 4.637 4.120 -0.002 0.000 0.287 89 V C -0.251 175.821 176.094 -0.035 0.000 1.020 89 V CA -0.433 61.805 62.300 -0.104 0.000 0.850 89 V CB 1.378 33.099 31.823 -0.170 0.000 0.987 89 V HN 0.504 nan 8.190 nan 0.000 0.436 90 L N 5.516 126.690 121.223 -0.081 0.000 2.370 90 L HA 0.773 5.112 4.340 -0.002 0.000 0.266 90 L C -0.464 176.489 176.870 0.138 0.000 1.002 90 L CA -0.719 54.115 54.840 -0.011 0.000 0.818 90 L CB 2.399 44.229 42.059 -0.382 0.000 1.325 90 L HN 0.751 nan 8.230 nan 0.000 0.418 91 K N 0.833 121.447 120.400 0.356 0.000 2.532 91 K HA 0.488 4.807 4.320 -0.002 0.000 0.265 91 K C -1.452 175.452 176.600 0.507 0.000 0.948 91 K CA -1.109 55.439 56.287 0.436 0.000 0.842 91 K CB 2.566 35.271 32.500 0.342 0.000 1.392 91 K HN 0.325 nan 8.250 nan 0.000 0.436 92 K N 1.967 122.643 120.400 0.459 0.000 2.297 92 K HA 0.100 4.419 4.320 -0.002 0.000 0.286 92 K C -0.660 176.074 176.600 0.223 0.000 1.053 92 K CA -0.389 56.094 56.287 0.326 0.000 0.940 92 K CB 0.653 33.279 32.500 0.211 0.000 1.019 92 K HN 0.618 nan 8.250 nan 0.000 0.475 93 N N 3.159 121.971 118.700 0.187 0.000 2.434 93 N HA 0.103 4.842 4.740 -0.002 0.000 0.266 93 N C 1.037 176.575 175.510 0.046 0.000 1.223 93 N CA -0.816 52.280 53.050 0.076 0.000 0.972 93 N CB 0.372 38.862 38.487 0.005 0.000 1.207 93 N HN 0.731 nan 8.380 nan 0.000 0.525 94 W N 1.219 122.552 121.300 0.056 0.000 2.364 94 W HA -0.120 4.538 4.660 -0.004 0.000 0.281 94 W C 0.521 177.076 176.519 0.060 0.000 1.219 94 W CA 0.843 58.214 57.345 0.043 0.000 1.220 94 W CB -0.788 28.678 29.460 0.009 0.000 1.127 94 W HN 0.551 nan 8.180 nan 0.000 0.556 95 N N 1.220 119.466 118.700 -0.755 0.000 2.313 95 N HA -0.080 4.659 4.740 -0.002 0.000 0.207 95 N C 0.034 175.456 175.510 -0.147 0.000 1.141 95 N CA 0.845 53.502 53.050 -0.655 0.000 0.830 95 N CB -1.362 36.403 38.487 -1.203 0.000 1.008 95 N HN 0.499 nan 8.380 nan 0.000 0.481 96 N N -2.390 116.300 118.700 -0.016 0.000 2.967 96 N HA -0.229 4.510 4.740 -0.002 0.000 0.218 96 N C -1.099 174.511 175.510 0.165 0.000 0.870 96 N CA 0.734 53.836 53.050 0.087 0.000 1.030 96 N CB -1.223 37.314 38.487 0.083 0.000 1.027 96 N HN 0.166 nan 8.380 nan 0.000 0.603 97 Y N 1.201 121.475 120.300 -0.044 0.000 2.326 97 Y HA 0.526 5.075 4.550 -0.002 0.000 0.333 97 Y C 0.981 176.958 175.900 0.129 0.000 1.240 97 Y CA -0.395 57.717 58.100 0.021 0.000 1.365 97 Y CB 0.468 38.944 38.460 0.027 0.000 1.289 97 Y HN 0.121 nan 8.280 nan 0.000 0.548 98 A N 2.911 125.904 122.820 0.288 0.000 2.425 98 A HA 0.297 4.616 4.320 -0.002 0.000 0.249 98 A C -1.494 176.353 177.584 0.438 0.000 1.084 98 A CA -0.117 52.186 52.037 0.443 0.000 0.781 98 A CB -0.326 18.985 19.000 0.518 0.000 1.019 98 A HN 0.676 nan 8.150 nan 0.000 0.490 99 Y N 2.102 122.585 120.300 0.304 0.000 2.350 99 Y HA 0.548 5.097 4.550 -0.002 0.000 0.338 99 Y C -0.464 175.552 175.900 0.192 0.000 0.961 99 Y CA -0.840 57.389 58.100 0.215 0.000 1.100 99 Y CB 1.310 39.882 38.460 0.188 0.000 1.179 99 Y HN 0.565 nan 8.280 nan 0.000 0.454 100 I N 6.806 127.297 120.570 -0.131 0.000 2.308 100 I HA 0.127 4.295 4.170 -0.002 0.000 0.293 100 I C 0.768 176.865 176.117 -0.034 0.000 1.078 100 I CA -0.058 61.217 61.300 -0.042 0.000 1.292 100 I CB 1.049 38.993 38.000 -0.094 0.000 1.423 100 I HN 0.714 nan 8.210 nan 0.000 0.493 101 E N 3.312 123.644 120.200 0.220 0.000 2.158 101 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 101 E C 0.070 176.832 176.600 0.271 0.000 0.982 101 E CA 1.013 57.613 56.400 0.333 0.000 0.823 101 E CB 0.207 30.107 29.700 0.333 0.000 0.766 101 E HN 0.599 nan 8.360 nan 0.000 0.468 102 D N -0.683 119.814 120.400 0.162 0.000 2.812 102 D HA 0.223 4.862 4.640 -0.002 0.000 0.210 102 D C -1.579 174.692 176.300 -0.048 0.000 1.260 102 D CA -0.439 53.631 54.000 0.116 0.000 0.817 102 D CB 1.185 42.189 40.800 0.341 0.000 1.694 102 D HN -0.030 nan 8.370 nan 0.000 0.530 103 I N 2.321 122.744 120.570 -0.245 0.000 2.466 103 I HA 0.588 4.757 4.170 -0.002 0.000 0.289 103 I C -1.405 174.398 176.117 -0.523 0.000 1.026 103 I CA -0.090 61.015 61.300 -0.325 0.000 1.078 103 I CB 1.808 39.691 38.000 -0.196 0.000 1.249 103 I HN 0.280 nan 8.210 nan 0.000 0.429 104 T N 6.230 120.356 114.554 -0.713 0.000 2.971 104 T HA 0.468 4.817 4.350 -0.002 0.000 0.304 104 T C -1.068 173.317 174.700 -0.525 0.000 1.038 104 T CA -0.386 61.328 62.100 -0.643 0.000 1.007 104 T CB 2.065 70.517 68.868 -0.694 0.000 1.055 104 T HN 0.261 nan 8.240 nan 0.000 0.451 105 V N 2.704 122.411 119.914 -0.345 0.000 2.495 105 V HA 0.346 4.464 4.120 -0.002 0.000 0.298 105 V C 0.016 176.057 176.094 -0.087 0.000 1.031 105 V CA -0.914 61.261 62.300 -0.208 0.000 0.871 105 V CB 1.850 33.544 31.823 -0.215 0.000 0.988 105 V HN 0.896 nan 8.190 nan 0.000 0.432 106 D N 3.321 123.737 120.400 0.027 0.000 2.583 106 D HA -0.065 4.574 4.640 -0.002 0.000 0.232 106 D C 1.264 177.604 176.300 0.066 0.000 1.128 106 D CA 0.635 54.699 54.000 0.107 0.000 0.859 106 D CB 0.782 41.726 40.800 0.240 0.000 1.169 106 D HN 0.628 nan 8.370 nan 0.000 0.481 107 K N 3.343 123.756 120.400 0.022 0.000 2.059 107 K HA -0.286 4.033 4.320 -0.002 0.000 0.212 107 K C 1.781 178.340 176.600 -0.068 0.000 1.050 107 K CA 2.040 58.315 56.287 -0.020 0.000 0.927 107 K CB -0.036 32.457 32.500 -0.011 0.000 0.714 107 K HN 0.566 nan 8.250 nan 0.000 0.447 108 K N -1.030 119.290 120.400 -0.133 0.000 2.362 108 K HA -0.164 4.155 4.320 -0.002 0.000 0.200 108 K C 0.748 177.117 176.600 -0.385 0.000 1.046 108 K CA 1.397 57.508 56.287 -0.293 0.000 0.952 108 K CB -0.083 32.157 32.500 -0.433 0.000 0.753 108 K HN 0.247 nan 8.250 nan 0.000 0.466 109 Y N 1.405 121.681 120.300 -0.040 0.000 2.507 109 Y HA 0.292 4.841 4.550 -0.002 0.000 0.254 109 Y C 0.271 176.126 175.900 -0.076 0.000 1.171 109 Y CA -0.791 57.280 58.100 -0.049 0.000 1.238 109 Y CB 0.362 38.793 38.460 -0.048 0.000 1.148 109 Y HN -0.130 nan 8.280 nan 0.000 0.525 110 R N 0.408 120.913 120.500 0.008 0.000 2.679 110 R HA 0.180 4.519 4.340 -0.002 0.000 0.269 110 R C 1.207 177.475 176.300 -0.053 0.000 1.076 110 R CA 1.149 57.212 56.100 -0.062 0.000 1.160 110 R CB 0.212 30.444 30.300 -0.113 0.000 1.054 110 R HN 0.432 nan 8.270 nan 0.000 0.507 111 T N -2.212 112.296 114.554 -0.076 0.000 5.888 111 T HA -0.168 4.181 4.350 -0.002 0.000 0.275 111 T C 0.255 174.944 174.700 -0.019 0.000 2.123 111 T CA 1.162 63.233 62.100 -0.049 0.000 3.523 111 T CB -1.827 67.015 68.868 -0.043 0.000 1.240 111 T HN 0.540 nan 8.240 nan 0.000 1.133 112 L N 0.449 121.666 121.223 -0.010 0.000 2.910 112 L HA 0.583 4.922 4.340 -0.002 0.000 0.252 112 L C 2.084 178.952 176.870 -0.002 0.000 1.195 112 L CA 0.162 55.007 54.840 0.007 0.000 1.003 112 L CB -0.015 42.068 42.059 0.040 0.000 1.328 112 L HN 0.723 nan 8.230 nan 0.000 0.540 113 G N -0.353 108.444 108.800 -0.006 0.000 2.176 113 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.253 113 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.253 113 G C 0.750 175.645 174.900 -0.009 0.000 0.979 113 G CA 0.484 45.586 45.100 0.003 0.000 0.641 113 G HN 0.118 nan 8.290 nan 0.000 0.530 114 V N 1.083 120.973 119.914 -0.041 0.000 2.343 114 V HA 0.017 4.136 4.120 -0.002 0.000 0.247 114 V C 3.107 179.165 176.094 -0.061 0.000 1.051 114 V CA 3.082 65.341 62.300 -0.068 0.000 1.036 114 V CB -1.086 30.676 31.823 -0.101 0.000 0.654 114 V HN 0.694 nan 8.190 nan 0.000 0.451 115 G N -0.306 108.439 108.800 -0.092 0.000 2.440 115 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 115 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 115 G C 1.639 176.678 174.900 0.231 0.000 1.154 115 G CA 1.154 46.204 45.100 -0.084 0.000 0.767 115 G HN 0.502 nan 8.290 nan 0.000 0.552 116 K N 0.060 120.617 120.400 0.261 0.000 2.103 116 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 116 K C 2.650 179.293 176.600 0.070 0.000 1.048 116 K CA 0.750 57.136 56.287 0.164 0.000 0.930 116 K CB -0.082 32.469 32.500 0.085 0.000 0.716 116 K HN 0.062 nan 8.250 nan 0.000 0.444 117 R N 0.608 121.125 120.500 0.030 0.000 2.092 117 R HA -0.066 4.273 4.340 -0.002 0.000 0.231 117 R C 2.352 178.637 176.300 -0.025 0.000 1.119 117 R CA 0.927 57.018 56.100 -0.015 0.000 0.970 117 R CB -0.561 29.716 30.300 -0.039 0.000 0.864 117 R HN 0.303 nan 8.270 nan 0.000 0.440 118 L N 0.342 121.563 121.223 -0.003 0.000 2.056 118 L HA -0.157 4.181 4.340 -0.002 0.000 0.207 118 L C 2.338 179.224 176.870 0.027 0.000 1.078 118 L CA 0.833 55.669 54.840 -0.008 0.000 0.749 118 L CB -0.374 41.681 42.059 -0.006 0.000 0.901 118 L HN 0.065 nan 8.230 nan 0.000 0.433 119 I N 0.229 120.859 120.570 0.100 0.000 2.226 119 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 119 I C 2.840 179.005 176.117 0.080 0.000 1.100 119 I CA 1.607 62.995 61.300 0.146 0.000 1.374 119 I CB -1.416 36.699 38.000 0.191 0.000 1.057 119 I HN 0.196 nan 8.210 nan 0.000 0.413 120 A N 0.185 123.019 122.820 0.022 0.000 1.908 120 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 120 A C 2.280 179.826 177.584 -0.064 0.000 1.181 120 A CA 2.074 54.097 52.037 -0.024 0.000 0.627 120 A CB -0.678 18.297 19.000 -0.042 0.000 0.818 120 A HN 0.438 nan 8.150 nan 0.000 0.445 121 Q N -0.217 119.508 119.800 -0.125 0.000 2.119 121 Q HA 0.023 4.362 4.340 -0.002 0.000 0.201 121 Q C 1.986 177.869 176.000 -0.195 0.000 0.972 121 Q CA 1.965 57.602 55.803 -0.276 0.000 0.847 121 Q CB -0.602 27.809 28.738 -0.546 0.000 0.903 121 Q HN 0.554 nan 8.270 nan 0.000 0.433 122 A N 0.517 123.316 122.820 -0.035 0.000 1.933 122 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 122 A C 1.935 179.683 177.584 0.274 0.000 1.175 122 A CA 1.610 53.756 52.037 0.182 0.000 0.628 122 A CB -0.401 18.725 19.000 0.211 0.000 0.814 122 A HN 0.390 nan 8.150 nan 0.000 0.444 123 K N -0.742 119.751 120.400 0.155 0.000 2.057 123 K HA -0.195 4.123 4.320 -0.002 0.000 0.207 123 K C 2.358 178.931 176.600 -0.045 0.000 1.049 123 K CA 1.531 57.868 56.287 0.082 0.000 0.931 123 K CB -0.168 32.300 32.500 -0.054 0.000 0.714 123 K HN 0.684 nan 8.250 nan 0.000 0.440 124 Q N 0.046 119.828 119.800 -0.029 0.000 2.084 124 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 124 Q C 1.909 177.960 176.000 0.084 0.000 0.978 124 Q CA 1.573 57.355 55.803 -0.036 0.000 0.844 124 Q CB -0.161 28.550 28.738 -0.046 0.000 0.898 124 Q HN 0.437 nan 8.270 nan 0.000 0.426 125 W N 0.601 121.914 121.300 0.022 0.000 2.355 125 W HA -0.171 4.488 4.660 -0.002 0.000 0.309 125 W C 2.112 178.699 176.519 0.113 0.000 1.206 125 W CA 2.246 59.670 57.345 0.131 0.000 1.284 125 W CB -0.523 29.112 29.460 0.291 0.000 1.145 125 W HN 0.246 nan 8.180 nan 0.000 0.502 126 A N 0.656 123.620 122.820 0.241 0.000 1.883 126 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 126 A C 1.957 179.514 177.584 -0.045 0.000 1.186 126 A CA 2.262 54.348 52.037 0.081 0.000 0.624 126 A CB -0.811 18.426 19.000 0.395 0.000 0.822 126 A HN 0.396 nan 8.150 nan 0.000 0.444 127 K N -0.376 119.977 120.400 -0.079 0.000 2.057 127 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 127 K C 1.919 178.438 176.600 -0.135 0.000 1.049 127 K CA 1.530 57.727 56.287 -0.150 0.000 0.931 127 K CB -0.203 32.127 32.500 -0.284 0.000 0.714 127 K HN 0.615 nan 8.250 nan 0.000 0.440 128 E N -0.108 120.008 120.200 -0.140 0.000 2.209 128 E HA -0.135 4.214 4.350 -0.002 0.000 0.196 128 E C 1.734 178.225 176.600 -0.182 0.000 0.993 128 E CA 1.003 57.324 56.400 -0.132 0.000 0.819 128 E CB -0.044 29.604 29.700 -0.088 0.000 0.745 128 E HN 0.427 nan 8.360 nan 0.000 0.477 129 G N 0.322 108.947 108.800 -0.291 0.000 3.233 129 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.227 129 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.227 129 G C -0.109 174.683 174.900 -0.179 0.000 1.175 129 G CA -0.333 44.587 45.100 -0.299 0.000 0.781 129 G HN 0.040 nan 8.290 nan 0.000 0.542 133 G N 0.205 108.106 108.800 -1.499 0.000 2.340 133 G HA2 0.590 4.549 3.960 -0.002 0.000 0.299 133 G HA3 0.590 4.549 3.960 -0.002 0.000 0.299 133 G C -1.861 172.386 174.900 -1.089 0.000 1.291 133 G CA -0.585 43.283 45.100 -2.054 0.000 0.841 133 G HN 0.086 nan 8.290 nan 0.000 0.500 137 E N 0.580 120.649 120.200 -0.219 0.000 2.266 137 E HA 0.741 5.090 4.350 -0.002 0.000 0.268 137 E C -1.316 175.267 176.600 -0.028 0.000 0.879 137 E CA -0.174 56.165 56.400 -0.101 0.000 0.762 137 E CB 2.356 32.086 29.700 0.050 0.000 1.199 137 E HN 0.916 nan 8.360 nan 0.000 0.422 138 T N 0.540 115.109 114.554 0.024 0.000 2.903 138 T HA 0.374 4.723 4.350 -0.002 0.000 0.299 138 T C -0.373 174.391 174.700 0.108 0.000 1.093 138 T CA -0.923 61.243 62.100 0.110 0.000 1.002 138 T CB 1.650 70.613 68.868 0.157 0.000 1.127 138 T HN 0.446 nan 8.240 nan 0.000 0.488 139 Q N 1.582 121.452 119.800 0.118 0.000 2.306 139 Q HA 0.239 4.578 4.340 -0.002 0.000 0.241 139 Q C 1.212 177.244 176.000 0.054 0.000 0.948 139 Q CA -0.847 54.990 55.803 0.057 0.000 0.886 139 Q CB 0.886 29.604 28.738 -0.034 0.000 1.227 139 Q HN 0.830 nan 8.270 nan 0.000 0.457 140 N N 1.436 120.155 118.700 0.032 0.000 2.520 140 N HA -0.172 4.567 4.740 -0.002 0.000 0.185 140 N C 0.547 176.073 175.510 0.025 0.000 1.068 140 N CA 1.016 54.081 53.050 0.024 0.000 0.911 140 N CB -0.170 38.326 38.487 0.015 0.000 0.961 140 N HN 0.575 nan 8.380 nan 0.000 0.446 141 N N -0.249 118.476 118.700 0.042 0.000 2.336 141 N HA -0.059 4.680 4.740 -0.002 0.000 0.189 141 N C -0.281 175.274 175.510 0.075 0.000 1.113 141 N CA -0.064 53.021 53.050 0.059 0.000 0.858 141 N CB -0.488 38.056 38.487 0.095 0.000 0.970 141 N HN 0.047 nan 8.380 nan 0.000 0.471 142 N N 0.972 119.700 118.700 0.047 0.000 3.234 142 N HA 0.151 4.890 4.740 -0.002 0.000 0.272 142 N C 0.519 175.960 175.510 -0.115 0.000 1.254 142 N CA -0.291 52.727 53.050 -0.053 0.000 1.087 142 N CB 0.429 38.804 38.487 -0.186 0.000 1.356 142 N HN -0.134 nan 8.380 nan 0.000 0.511 143 V N 1.164 121.033 119.914 -0.074 0.000 2.490 143 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 143 V C 2.360 178.376 176.094 -0.130 0.000 1.061 143 V CA 2.037 64.288 62.300 -0.083 0.000 1.064 143 V CB -0.806 30.993 31.823 -0.039 0.000 0.670 143 V HN 0.590 nan 8.190 nan 0.000 0.461 144 A N 0.278 122.997 122.820 -0.168 0.000 1.883 144 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 144 A C 2.455 179.858 177.584 -0.301 0.000 1.186 144 A CA 2.271 54.181 52.037 -0.211 0.000 0.624 144 A CB -0.857 17.998 19.000 -0.242 0.000 0.822 144 A HN 0.571 nan 8.150 nan 0.000 0.444 145 A N -1.032 121.542 122.820 -0.411 0.000 1.902 145 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 145 A C 2.327 179.615 177.584 -0.492 0.000 1.181 145 A CA 1.674 53.392 52.037 -0.531 0.000 0.623 145 A CB -1.313 17.393 19.000 -0.490 0.000 0.818 145 A HN 0.617 nan 8.150 nan 0.000 0.443 146 C N -0.495 118.624 119.300 -0.302 0.000 2.413 146 C HA -0.107 4.352 4.460 -0.002 0.000 0.276 146 C C 2.714 177.477 174.990 -0.378 0.000 1.236 146 C CA 1.395 60.211 59.018 -0.337 0.000 1.735 146 C CB -1.085 26.643 27.740 -0.020 0.000 2.031 146 C HN 0.616 nan 8.230 nan 0.000 0.474 147 K N -0.138 120.145 120.400 -0.196 0.000 2.097 147 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 147 K C 1.790 178.301 176.600 -0.150 0.000 1.049 147 K CA 1.399 57.627 56.287 -0.098 0.000 0.933 147 K CB -0.375 32.106 32.500 -0.033 0.000 0.717 147 K HN 0.560 nan 8.250 nan 0.000 0.442 148 F N 0.870 120.574 119.950 -0.410 0.000 2.102 148 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 148 F C 1.746 177.262 175.800 -0.474 0.000 1.105 148 F CA 1.417 59.138 58.000 -0.465 0.000 1.239 148 F CB -0.387 38.216 39.000 -0.661 0.000 0.991 148 F HN -0.055 nan 8.300 nan 0.000 0.474 149 Y N 1.139 121.045 120.300 -0.658 0.000 2.224 149 Y HA -0.166 4.383 4.550 -0.002 0.000 0.289 149 Y C 2.486 178.143 175.900 -0.406 0.000 1.146 149 Y CA 1.671 59.260 58.100 -0.852 0.000 1.182 149 Y CB -1.164 36.474 38.460 -1.369 0.000 0.983 149 Y HN 0.218 nan 8.280 nan 0.000 0.524 150 E N 0.029 120.086 120.200 -0.239 0.000 2.051 150 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 150 E C 2.097 178.720 176.600 0.040 0.000 0.991 150 E CA 1.042 57.484 56.400 0.071 0.000 0.799 150 E CB -0.086 29.712 29.700 0.165 0.000 0.748 150 E HN 0.259 nan 8.360 nan 0.000 0.449 151 K N 0.296 120.652 120.400 -0.074 0.000 2.209 151 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 151 K C 1.922 178.467 176.600 -0.092 0.000 1.048 151 K CA 0.703 56.946 56.287 -0.075 0.000 0.940 151 K CB -0.374 32.066 32.500 -0.099 0.000 0.729 151 K HN 0.234 nan 8.250 nan 0.000 0.451 152 C N -0.014 119.197 119.300 -0.148 0.000 2.576 152 C HA 0.176 4.635 4.460 -0.002 0.000 0.267 152 C C 1.516 176.539 174.990 0.055 0.000 1.364 152 C CA 0.419 59.397 59.018 -0.067 0.000 1.723 152 C CB -0.986 26.677 27.740 -0.129 0.000 1.778 152 C HN 0.709 nan 8.230 nan 0.000 0.572 153 G N -0.277 108.579 108.800 0.093 0.000 2.176 153 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.232 153 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.232 153 G C -0.050 174.909 174.900 0.098 0.000 0.986 153 G CA -0.466 44.671 45.100 0.062 0.000 0.643 153 G HN 0.395 nan 8.290 nan 0.000 0.522 154 F N 0.586 120.618 119.950 0.136 0.000 2.410 154 F HA 0.558 5.083 4.527 -0.002 0.000 0.334 154 F C 1.040 177.123 175.800 0.471 0.000 1.134 154 F CA 0.084 58.249 58.000 0.276 0.000 1.227 154 F CB 1.439 40.586 39.000 0.245 0.000 1.194 154 F HN 0.356 nan 8.300 nan 0.000 0.571 155 V N 0.785 121.088 119.914 0.649 0.000 2.914 155 V HA 0.578 4.697 4.120 -0.002 0.000 0.314 155 V C -0.418 175.836 176.094 0.267 0.000 1.084 155 V CA -1.273 61.297 62.300 0.450 0.000 0.963 155 V CB 1.830 33.807 31.823 0.255 0.000 1.025 155 V HN 0.583 nan 8.190 nan 0.000 0.432 156 I N 3.146 123.633 120.570 -0.138 0.000 2.471 156 I HA 0.414 4.583 4.170 -0.002 0.000 0.286 156 I C 1.409 177.514 176.117 -0.020 0.000 1.079 156 I CA 0.683 61.762 61.300 -0.368 0.000 1.398 156 I CB 1.305 39.001 38.000 -0.507 0.000 1.403 156 I HN 0.965 nan 8.210 nan 0.000 0.530 157 G N 4.283 113.168 108.800 0.141 0.000 2.850 157 G HA2 0.507 4.466 3.960 -0.002 0.000 0.211 157 G HA3 0.507 4.466 3.960 -0.002 0.000 0.211 157 G C 0.415 175.312 174.900 -0.005 0.000 1.124 157 G CA 0.377 45.493 45.100 0.028 0.000 0.769 157 G HN 0.813 nan 8.290 nan 0.000 0.535 158 G N -0.711 108.154 108.800 0.108 0.000 2.506 158 G HA2 0.601 4.560 3.960 -0.002 0.000 0.292 158 G HA3 0.601 4.560 3.960 -0.002 0.000 0.292 158 G C -1.505 173.521 174.900 0.209 0.000 1.425 158 G CA -0.510 44.584 45.100 -0.010 0.000 0.788 158 G HN 0.685 nan 8.290 nan 0.000 0.490 159 F N -1.567 118.457 119.950 0.123 0.000 2.713 159 F HA 0.849 5.375 4.527 -0.001 0.000 0.311 159 F C -1.877 173.899 175.800 -0.041 0.000 1.141 159 F CA -1.366 56.648 58.000 0.024 0.000 0.939 159 F CB 2.225 41.102 39.000 -0.207 0.000 1.325 159 F HN 0.502 nan 8.300 nan 0.000 0.453 160 D N 0.841 121.363 120.400 0.203 0.000 2.890 160 D HA 0.308 4.946 4.640 -0.002 0.000 0.233 160 D C -0.878 175.478 176.300 0.093 0.000 1.306 160 D CA -0.318 53.742 54.000 0.101 0.000 0.929 160 D CB 1.412 42.351 40.800 0.231 0.000 1.512 160 D HN 0.428 nan 8.370 nan 0.000 0.568 161 F N 2.005 122.122 119.950 0.279 0.000 2.743 161 F HA 0.226 4.751 4.527 -0.003 0.000 0.297 161 F C 1.913 177.817 175.800 0.174 0.000 1.131 161 F CA 0.246 58.372 58.000 0.210 0.000 1.426 161 F CB 0.249 39.354 39.000 0.174 0.000 1.116 161 F HN 0.314 nan 8.300 nan 0.000 0.583 162 L N -1.959 119.451 121.223 0.312 0.000 2.749 162 L HA 0.139 4.478 4.340 -0.002 0.000 0.242 162 L C 2.104 179.066 176.870 0.154 0.000 1.103 162 L CA 0.062 55.032 54.840 0.216 0.000 0.906 162 L CB -0.020 42.142 42.059 0.170 0.000 1.228 162 L HN -0.093 nan 8.230 nan 0.000 0.517 163 V N -0.005 119.981 119.914 0.120 0.000 2.332 163 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 163 V C 2.201 178.265 176.094 -0.050 0.000 1.055 163 V CA 2.136 64.435 62.300 -0.001 0.000 1.038 163 V CB -0.294 31.492 31.823 -0.061 0.000 0.651 163 V HN 0.399 nan 8.190 nan 0.000 0.450 164 Y N 0.463 120.831 120.300 0.114 0.000 2.509 164 Y HA -0.038 4.511 4.550 -0.002 0.000 0.293 164 Y C 2.384 178.331 175.900 0.078 0.000 1.133 164 Y CA 1.250 59.406 58.100 0.093 0.000 1.283 164 Y CB -0.285 38.233 38.460 0.097 0.000 1.001 164 Y HN 0.262 nan 8.280 nan 0.000 0.555 165 K N -0.496 120.025 120.400 0.202 0.000 2.442 165 K HA -0.075 4.244 4.320 -0.002 0.000 0.198 165 K C 2.260 178.918 176.600 0.097 0.000 1.042 165 K CA 0.791 57.160 56.287 0.137 0.000 0.958 165 K CB -0.356 32.214 32.500 0.117 0.000 0.766 165 K HN 0.398 nan 8.250 nan 0.000 0.474 166 G N 1.031 109.880 108.800 0.082 0.000 2.443 166 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 166 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 166 G C 1.379 176.315 174.900 0.060 0.000 1.131 166 G CA 0.369 45.502 45.100 0.054 0.000 0.775 166 G HN 0.088 nan 8.290 nan 0.000 0.547 167 L N -0.770 120.507 121.223 0.089 0.000 2.130 167 L HA 0.263 4.602 4.340 -0.002 0.000 0.200 167 L C 0.751 177.667 176.870 0.077 0.000 1.075 167 L CA 0.501 55.394 54.840 0.089 0.000 0.768 167 L CB -0.188 41.950 42.059 0.132 0.000 0.933 167 L HN 0.089 nan 8.230 nan 0.000 0.451 171 S N 1.728 117.439 115.700 0.019 0.000 2.669 171 S HA 0.576 5.045 4.470 -0.002 0.000 0.270 171 S C -0.503 174.125 174.600 0.046 0.000 1.225 171 S CA -0.473 57.737 58.200 0.018 0.000 0.991 171 S CB 0.690 63.889 63.200 -0.001 0.000 0.987 171 S HN 0.405 nan 8.310 nan 0.000 0.552 172 D N 1.274 121.702 120.400 0.047 0.000 2.891 172 D HA 0.231 4.869 4.640 -0.002 0.000 0.312 172 D C -0.743 175.614 176.300 0.095 0.000 1.354 172 D CA -0.231 53.815 54.000 0.076 0.000 0.838 172 D CB 0.337 41.167 40.800 0.050 0.000 1.117 172 D HN 0.345 nan 8.370 nan 0.000 0.473 173 E N 0.090 120.328 120.200 0.064 0.000 2.398 173 E HA 0.260 4.608 4.350 -0.002 0.000 0.263 173 E C -0.020 176.661 176.600 0.135 0.000 1.046 173 E CA -0.069 56.328 56.400 -0.004 0.000 0.908 173 E CB 1.378 30.909 29.700 -0.282 0.000 0.963 173 E HN -0.114 nan 8.360 nan 0.000 0.431 174 V N 1.700 121.691 119.914 0.127 0.000 2.540 174 V HA 0.609 4.728 4.120 -0.002 0.000 0.302 174 V C -0.172 176.036 176.094 0.190 0.000 1.035 174 V CA -1.158 61.271 62.300 0.216 0.000 0.873 174 V CB 1.788 33.711 31.823 0.167 0.000 0.992 174 V HN 0.783 nan 8.190 nan 0.000 0.428 175 A N 6.031 129.014 122.820 0.271 0.000 2.363 175 A HA 0.806 5.125 4.320 -0.002 0.000 0.270 175 A C -0.454 177.036 177.584 -0.155 0.000 1.121 175 A CA -0.198 51.905 52.037 0.111 0.000 0.800 175 A CB 0.114 19.157 19.000 0.071 0.000 1.052 175 A HN 0.770 nan 8.150 nan 0.000 0.493 176 I N 2.048 122.434 120.570 -0.307 0.000 2.436 176 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 176 I C -1.370 174.441 176.117 -0.510 0.000 1.010 176 I CA -0.438 60.693 61.300 -0.282 0.000 1.098 176 I CB 1.656 39.582 38.000 -0.124 0.000 1.266 176 I HN 0.621 nan 8.210 nan 0.000 0.434 177 Y N 4.195 124.462 120.300 -0.055 0.000 2.331 177 Y HA 0.368 4.917 4.550 -0.002 0.000 0.338 177 Y C -0.700 175.094 175.900 -0.178 0.000 0.976 177 Y CA -0.501 57.564 58.100 -0.059 0.000 1.137 177 Y CB 1.053 39.559 38.460 0.078 0.000 1.172 177 Y HN 0.447 nan 8.280 nan 0.000 0.478 178 W N 3.193 124.367 121.300 -0.210 0.000 2.606 178 W HA 0.626 5.286 4.660 0.000 0.000 0.332 178 W C -1.340 175.019 176.519 -0.268 0.000 1.052 178 W CA -0.912 56.365 57.345 -0.112 0.000 1.223 178 W CB 1.108 30.403 29.460 -0.275 0.000 1.383 178 W HN 0.360 nan 8.180 nan 0.000 0.524 179 Y N 2.670 123.284 120.300 0.523 0.000 2.492 179 Y HA 0.576 5.127 4.550 0.000 0.000 0.346 179 Y C -0.821 175.207 175.900 0.214 0.000 0.997 179 Y CA -1.300 57.029 58.100 0.383 0.000 1.025 179 Y CB 1.844 40.414 38.460 0.185 0.000 1.263 179 Y HN 0.142 nan 8.280 nan 0.000 0.454 180 L N 4.234 125.481 121.223 0.039 0.000 2.377 180 L HA 0.398 4.736 4.340 -0.002 0.000 0.270 180 L C -1.091 175.613 176.870 -0.277 0.000 0.991 180 L CA -0.352 54.268 54.840 -0.368 0.000 0.851 180 L CB 0.596 41.991 42.059 -1.107 0.000 1.218 180 L HN 0.732 nan 8.230 nan 0.000 0.420 181 H N 4.231 123.181 119.070 -0.200 0.000 2.473 181 H HA 0.364 4.920 4.556 -0.000 0.000 0.327 181 H C -0.897 174.303 175.328 -0.213 0.000 1.105 181 H CA -0.416 55.460 56.048 -0.287 0.000 1.280 181 H CB 0.916 30.650 29.762 -0.045 0.000 1.450 181 H HN 0.450 nan 8.280 nan 0.000 0.492 182 F N 0.000 119.491 119.950 -0.765 0.000 2.286 182 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 182 F CA 0.000 57.684 58.000 -0.527 0.000 1.383 182 F CB 0.000 38.763 39.000 -0.396 0.000 1.145 182 F HN 0.000 nan 8.300 nan 0.000 0.574