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 2dok_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSPEFMELEI RPLFLVPDTN GFIDHLASLA RLLESRKYIL VVPLIVINEL DATA SEQUENCE DGLAKGXXXX XXAGGYARVV QEKARKSIEF LEQRFESRDS CLRALTSRGN DATA SEQUENCE ELESIAFRSE DXXXXXXNND DLILSCCLHY CKDKAKDFMP XXXXXPIRLL DATA SEQUENCE REVVLLTDDR NLRVKALTRN VPVRDIPAFL TWAQV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.927 174.900 0.044 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 S N -0.042 115.697 115.700 0.065 0.000 2.608 2 S HA 0.633 5.110 4.470 0.012 0.000 0.261 2 S C -2.129 172.532 174.600 0.101 0.000 1.314 2 S CA -0.659 57.590 58.200 0.081 0.000 0.992 2 S CB 0.485 63.746 63.200 0.102 0.000 0.935 2 S HN 0.486 nan 8.310 nan 0.000 0.564 3 P HA 0.216 nan 4.420 nan 0.000 0.264 3 P C -0.381 177.041 177.300 0.204 0.000 1.183 3 P CA -0.007 63.164 63.100 0.119 0.000 0.763 3 P CB 0.203 31.961 31.700 0.097 0.000 0.807 4 E N 1.643 121.928 120.200 0.142 0.000 2.383 4 E HA 0.410 4.767 4.350 0.012 0.000 0.264 4 E C -0.669 176.063 176.600 0.220 0.000 1.050 4 E CA -0.190 56.270 56.400 0.099 0.000 0.896 4 E CB 0.199 29.916 29.700 0.029 0.000 0.982 4 E HN 0.367 nan 8.360 nan 0.000 0.424 5 F N 0.961 120.935 119.950 0.040 0.000 2.668 5 F HA 0.425 4.959 4.527 0.011 0.000 0.309 5 F C -1.108 174.727 175.800 0.058 0.000 1.117 5 F CA -1.373 56.654 58.000 0.045 0.000 0.951 5 F CB 0.915 39.935 39.000 0.033 0.000 1.323 5 F HN 0.329 nan 8.300 nan 0.000 0.451 6 M N 1.895 121.606 119.600 0.185 0.000 2.404 6 M HA 0.628 5.115 4.480 0.012 0.000 0.338 6 M C -1.732 174.672 176.300 0.174 0.000 1.150 6 M CA 0.005 55.366 55.300 0.102 0.000 1.016 6 M CB 2.160 34.863 32.600 0.171 0.000 1.672 6 M HN 0.905 nan 8.290 nan 0.000 0.448 7 E N 3.510 123.763 120.200 0.088 0.000 2.263 7 E HA 0.585 4.942 4.350 0.012 0.000 0.264 7 E C -1.434 175.197 176.600 0.051 0.000 0.923 7 E CA -0.853 55.612 56.400 0.109 0.000 0.802 7 E CB 2.652 32.416 29.700 0.107 0.000 1.228 7 E HN 0.686 nan 8.360 nan 0.000 0.417 8 L N 1.729 122.984 121.223 0.053 0.000 2.289 8 L HA 0.372 4.719 4.340 0.012 0.000 0.285 8 L C -0.111 176.776 176.870 0.028 0.000 1.049 8 L CA -0.691 54.168 54.840 0.031 0.000 0.804 8 L CB 1.081 43.162 42.059 0.036 0.000 1.195 8 L HN 0.565 nan 8.230 nan 0.000 0.428 9 E N 4.269 124.480 120.200 0.018 0.000 2.046 9 E HA 0.367 4.724 4.350 0.012 0.000 0.279 9 E C -1.009 175.617 176.600 0.043 0.000 0.989 9 E CA -0.166 56.250 56.400 0.027 0.000 0.798 9 E CB 0.651 30.359 29.700 0.014 0.000 1.086 9 E HN 0.424 nan 8.360 nan 0.000 0.399 10 I N 5.752 126.354 120.570 0.053 0.000 2.307 10 I HA 0.351 4.528 4.170 0.012 0.000 0.289 10 I C 0.152 176.335 176.117 0.110 0.000 1.021 10 I CA -0.506 60.832 61.300 0.063 0.000 1.224 10 I CB 0.878 38.893 38.000 0.025 0.000 1.376 10 I HN 0.417 nan 8.210 nan 0.000 0.470 11 R N 6.587 127.164 120.500 0.128 0.000 2.494 11 R HA 0.329 4.676 4.340 0.012 0.000 0.284 11 R C -2.634 173.787 176.300 0.201 0.000 1.525 11 R CA -1.751 54.449 56.100 0.166 0.000 1.460 11 R CB 0.911 31.279 30.300 0.113 0.000 1.134 11 R HN 0.268 nan 8.270 nan 0.000 0.592 12 P HA -0.064 nan 4.420 nan 0.000 0.264 12 P C -0.255 177.256 177.300 0.351 0.000 1.193 12 P CA 0.079 63.378 63.100 0.332 0.000 0.763 12 P CB 0.807 32.813 31.700 0.509 0.000 0.810 13 L N 3.965 125.303 121.223 0.192 0.000 2.692 13 L HA 0.439 4.786 4.340 0.012 0.000 0.175 13 L C -0.320 176.476 176.870 -0.124 0.000 1.112 13 L CA 0.810 55.638 54.840 -0.020 0.000 0.908 13 L CB -0.356 41.513 42.059 -0.318 0.000 1.672 13 L HN 0.061 nan 8.230 nan 0.000 0.500 14 F N 2.293 122.254 119.950 0.018 0.000 2.396 14 F HA 0.552 5.084 4.527 0.009 0.000 0.343 14 F C -0.243 175.468 175.800 -0.147 0.000 1.104 14 F CA -0.383 57.539 58.000 -0.130 0.000 1.161 14 F CB 0.803 39.586 39.000 -0.362 0.000 1.146 14 F HN -0.171 nan 8.300 nan 0.000 0.522 15 L N 4.315 125.536 121.223 -0.004 0.000 2.376 15 L HA 0.573 4.920 4.340 0.012 0.000 0.275 15 L C -1.084 175.724 176.870 -0.103 0.000 0.987 15 L CA -0.913 53.830 54.840 -0.161 0.000 0.828 15 L CB 1.885 43.767 42.059 -0.295 0.000 1.249 15 L HN 0.290 nan 8.230 nan 0.000 0.409 16 V N 4.643 124.496 119.914 -0.102 0.000 2.326 16 V HA 0.397 4.524 4.120 0.012 0.000 0.281 16 V C -2.071 173.996 176.094 -0.044 0.000 1.015 16 V CA -1.398 60.882 62.300 -0.033 0.000 0.823 16 V CB 1.593 33.417 31.823 0.002 0.000 1.009 16 V HN 0.560 nan 8.190 nan 0.000 0.436 17 P HA 0.401 nan 4.420 nan 0.000 0.282 17 P C -1.226 176.125 177.300 0.085 0.000 1.259 17 P CA -0.366 62.718 63.100 -0.026 0.000 0.826 17 P CB 1.625 33.239 31.700 -0.144 0.000 1.064 18 D N -0.491 119.953 120.400 0.073 0.000 2.478 18 D HA 0.155 4.802 4.640 0.012 0.000 0.263 18 D C 0.981 177.411 176.300 0.217 0.000 1.153 18 D CA -0.426 53.649 54.000 0.125 0.000 1.038 18 D CB -0.670 40.176 40.800 0.077 0.000 1.120 18 D HN 0.160 nan 8.370 nan 0.000 0.564 19 T N -0.393 114.276 114.554 0.191 0.000 2.746 19 T HA -0.171 4.186 4.350 0.012 0.000 0.267 19 T C 1.555 176.380 174.700 0.208 0.000 1.039 19 T CA 1.755 63.988 62.100 0.222 0.000 1.142 19 T CB -0.572 68.367 68.868 0.119 0.000 0.866 19 T HN 0.520 nan 8.240 nan 0.000 0.444 20 N N 0.464 119.241 118.700 0.129 0.000 2.205 20 N HA -0.069 4.678 4.740 0.012 0.000 0.186 20 N C 1.976 177.534 175.510 0.081 0.000 1.015 20 N CA 1.230 54.333 53.050 0.088 0.000 0.862 20 N CB -0.390 38.137 38.487 0.066 0.000 0.986 20 N HN 0.407 nan 8.380 nan 0.000 0.429 21 G N -0.986 107.868 108.800 0.091 0.000 2.422 21 G HA2 -0.211 3.756 3.960 0.012 0.000 0.218 21 G HA3 -0.211 3.756 3.960 0.012 0.000 0.218 21 G C 1.109 175.969 174.900 -0.067 0.000 1.146 21 G CA 0.485 45.603 45.100 0.030 0.000 0.769 21 G HN 0.274 nan 8.290 nan 0.000 0.547 22 F N 0.684 120.660 119.950 0.044 0.000 2.146 22 F HA 0.064 4.597 4.527 0.010 0.000 0.298 22 F C 2.587 178.378 175.800 -0.015 0.000 1.096 22 F CA 0.424 58.438 58.000 0.023 0.000 1.275 22 F CB -0.098 38.928 39.000 0.043 0.000 1.008 22 F HN 0.007 nan 8.300 nan 0.000 0.480 23 I N 0.044 120.711 120.570 0.162 0.000 2.252 23 I HA -0.239 3.938 4.170 0.012 0.000 0.245 23 I C 1.486 177.573 176.117 -0.050 0.000 1.102 23 I CA 1.669 62.998 61.300 0.047 0.000 1.385 23 I CB -1.098 36.922 38.000 0.035 0.000 1.064 23 I HN 0.102 nan 8.210 nan 0.000 0.414 24 D N -1.408 118.905 120.400 -0.145 0.000 2.388 24 D HA 0.017 4.663 4.640 0.012 0.000 0.208 24 D C 1.060 177.053 176.300 -0.511 0.000 1.035 24 D CA 0.735 54.503 54.000 -0.387 0.000 0.875 24 D CB 0.277 40.718 40.800 -0.598 0.000 0.984 24 D HN 0.309 nan 8.370 nan 0.000 0.508 25 H N -0.377 118.663 119.070 -0.050 0.000 2.904 25 H HA 0.137 4.700 4.556 0.011 0.000 0.242 25 H C 1.178 176.423 175.328 -0.139 0.000 1.193 25 H CA -0.276 55.720 56.048 -0.087 0.000 0.946 25 H CB 0.354 30.057 29.762 -0.098 0.000 2.135 25 H HN -0.004 nan 8.280 nan 0.000 0.652 26 L N 1.666 122.863 121.223 -0.043 0.000 2.021 26 L HA -0.170 4.177 4.340 0.012 0.000 0.215 26 L C 2.390 179.141 176.870 -0.198 0.000 1.074 26 L CA 2.289 57.058 54.840 -0.117 0.000 0.760 26 L CB -0.575 41.441 42.059 -0.071 0.000 0.889 26 L HN 0.286 nan 8.230 nan 0.000 0.433 27 A N -1.763 120.983 122.820 -0.125 0.000 1.908 27 A HA -0.216 4.111 4.320 0.012 0.000 0.218 27 A C 2.392 179.917 177.584 -0.099 0.000 1.181 27 A CA 2.141 54.105 52.037 -0.121 0.000 0.627 27 A CB -0.964 18.002 19.000 -0.058 0.000 0.818 27 A HN 0.558 nan 8.150 nan 0.000 0.445 28 S N -0.130 115.535 115.700 -0.058 0.000 2.355 28 S HA -0.075 4.402 4.470 0.012 0.000 0.222 28 S C 1.832 176.388 174.600 -0.072 0.000 1.031 28 S CA 1.385 59.556 58.200 -0.047 0.000 0.993 28 S CB -0.485 62.691 63.200 -0.040 0.000 0.859 28 S HN 0.513 nan 8.310 nan 0.000 0.453 29 L N 1.268 122.412 121.223 -0.132 0.000 2.042 29 L HA -0.193 4.154 4.340 0.012 0.000 0.210 29 L C 2.804 179.634 176.870 -0.067 0.000 1.076 29 L CA 1.285 56.037 54.840 -0.147 0.000 0.749 29 L CB -0.773 41.106 42.059 -0.301 0.000 0.893 29 L HN 0.332 nan 8.230 nan 0.000 0.432 30 A N 0.011 122.715 122.820 -0.193 0.000 1.902 30 A HA -0.216 4.111 4.320 0.012 0.000 0.217 30 A C 2.398 180.009 177.584 0.045 0.000 1.181 30 A CA 1.560 53.526 52.037 -0.118 0.000 0.623 30 A CB -0.476 18.288 19.000 -0.393 0.000 0.818 30 A HN 0.327 nan 8.150 nan 0.000 0.443 31 R N -0.817 119.685 120.500 0.002 0.000 2.092 31 R HA 0.004 4.351 4.340 0.012 0.000 0.231 31 R C 2.042 178.390 176.300 0.081 0.000 1.119 31 R CA 1.279 57.401 56.100 0.038 0.000 0.970 31 R CB -0.420 29.892 30.300 0.019 0.000 0.864 31 R HN 0.516 nan 8.270 nan 0.000 0.440 32 L N 0.168 121.443 121.223 0.088 0.000 2.056 32 L HA -0.186 4.160 4.340 0.012 0.000 0.207 32 L C 2.320 179.302 176.870 0.187 0.000 1.078 32 L CA 0.683 55.615 54.840 0.153 0.000 0.749 32 L CB -0.363 41.750 42.059 0.090 0.000 0.901 32 L HN 0.178 nan 8.230 nan 0.000 0.433 33 L N 0.063 121.379 121.223 0.155 0.000 2.046 33 L HA -0.216 4.131 4.340 0.012 0.000 0.208 33 L C 2.319 179.262 176.870 0.121 0.000 1.077 33 L CA 1.805 56.736 54.840 0.153 0.000 0.747 33 L CB -0.443 41.740 42.059 0.207 0.000 0.896 33 L HN 0.215 nan 8.230 nan 0.000 0.432 34 E N -1.087 119.186 120.200 0.121 0.000 2.268 34 E HA -0.166 4.191 4.350 0.012 0.000 0.195 34 E C 2.201 178.837 176.600 0.060 0.000 0.995 34 E CA 1.013 57.464 56.400 0.084 0.000 0.836 34 E CB -0.135 29.613 29.700 0.081 0.000 0.763 34 E HN 0.703 nan 8.360 nan 0.000 0.491 35 S N 0.606 116.355 115.700 0.081 0.000 2.419 35 S HA -0.189 4.288 4.470 0.012 0.000 0.233 35 S C 1.053 175.657 174.600 0.006 0.000 1.016 35 S CA 0.710 58.945 58.200 0.058 0.000 0.974 35 S CB -0.033 63.240 63.200 0.123 0.000 0.786 35 S HN 0.134 nan 8.310 nan 0.000 0.492 36 R N 0.018 120.525 120.500 0.011 0.000 3.954 36 R HA -0.128 4.219 4.340 0.012 0.000 0.422 36 R C 0.532 176.762 176.300 -0.116 0.000 1.091 36 R CA 1.659 57.737 56.100 -0.036 0.000 1.168 36 R CB -2.553 27.723 30.300 -0.040 0.000 1.752 36 R HN 0.638 nan 8.270 nan 0.000 0.547 37 K N -0.381 119.897 120.400 -0.204 0.000 2.379 37 K HA 0.127 4.454 4.320 0.012 0.000 0.194 37 K C 0.039 176.155 176.600 -0.806 0.000 1.031 37 K CA 0.836 56.811 56.287 -0.520 0.000 1.037 37 K CB 0.341 32.437 32.500 -0.675 0.000 0.824 37 K HN 0.126 nan 8.250 nan 0.000 0.516 38 Y N -0.054 120.240 120.300 -0.009 0.000 2.576 38 Y HA 0.428 4.984 4.550 0.011 0.000 0.346 38 Y C -0.177 175.682 175.900 -0.069 0.000 1.018 38 Y CA -1.222 56.858 58.100 -0.034 0.000 1.050 38 Y CB 1.354 39.836 38.460 0.037 0.000 1.280 38 Y HN -0.226 nan 8.280 nan 0.000 0.474 39 I N 3.184 123.783 120.570 0.050 0.000 2.328 39 I HA 0.220 4.397 4.170 0.012 0.000 0.287 39 I C -1.021 175.142 176.117 0.077 0.000 1.012 39 I CA -0.666 60.648 61.300 0.025 0.000 1.195 39 I CB 1.096 39.073 38.000 -0.037 0.000 1.350 39 I HN 0.294 nan 8.210 nan 0.000 0.464 40 L N 8.810 130.073 121.223 0.067 0.000 2.313 40 L HA 0.354 4.701 4.340 0.012 0.000 0.282 40 L C -0.421 176.497 176.870 0.080 0.000 1.092 40 L CA 0.105 54.980 54.840 0.059 0.000 0.831 40 L CB 1.031 43.131 42.059 0.068 0.000 1.159 40 L HN 0.304 nan 8.230 nan 0.000 0.442 41 V N 6.392 126.348 119.914 0.070 0.000 2.326 41 V HA 0.338 4.465 4.120 0.012 0.000 0.281 41 V C -0.294 175.878 176.094 0.129 0.000 1.015 41 V CA -0.757 61.595 62.300 0.087 0.000 0.823 41 V CB 1.499 33.293 31.823 -0.048 0.000 1.009 41 V HN 0.471 nan 8.190 nan 0.000 0.436 42 V N 7.644 127.677 119.914 0.199 0.000 2.385 42 V HA 0.310 4.437 4.120 0.012 0.000 0.269 42 V C -2.211 173.974 176.094 0.151 0.000 1.043 42 V CA -2.042 60.391 62.300 0.223 0.000 0.906 42 V CB 1.314 33.313 31.823 0.295 0.000 0.995 42 V HN 0.675 nan 8.190 nan 0.000 0.467 43 P HA 0.080 nan 4.420 nan 0.000 0.268 43 P C 0.714 178.041 177.300 0.044 0.000 1.204 43 P CA -0.220 62.924 63.100 0.073 0.000 0.768 43 P CB 0.803 32.545 31.700 0.069 0.000 0.842 44 L N 4.663 125.893 121.223 0.012 0.000 2.127 44 L HA -0.153 4.194 4.340 0.012 0.000 0.211 44 L C 1.853 178.714 176.870 -0.015 0.000 1.089 44 L CA 1.621 56.451 54.840 -0.017 0.000 0.757 44 L CB -0.890 41.148 42.059 -0.036 0.000 0.899 44 L HN 0.318 nan 8.230 nan 0.000 0.434 45 I N -1.594 118.976 120.570 -0.000 0.000 2.454 45 I HA -0.219 3.958 4.170 0.012 0.000 0.254 45 I C 2.109 178.230 176.117 0.007 0.000 1.156 45 I CA 1.214 62.516 61.300 0.003 0.000 1.433 45 I CB -0.166 37.841 38.000 0.010 0.000 1.082 45 I HN 0.061 nan 8.210 nan 0.000 0.432 46 V N 0.519 120.446 119.914 0.021 0.000 2.379 46 V HA -0.236 3.891 4.120 0.012 0.000 0.245 46 V C 2.385 178.454 176.094 -0.043 0.000 1.044 46 V CA 1.992 64.308 62.300 0.028 0.000 1.036 46 V CB -0.443 31.440 31.823 0.099 0.000 0.664 46 V HN 0.349 nan 8.190 nan 0.000 0.453 47 I N 0.600 121.129 120.570 -0.068 0.000 2.286 47 I HA -0.225 3.952 4.170 0.012 0.000 0.248 47 I C 2.361 178.428 176.117 -0.084 0.000 1.115 47 I CA 1.333 62.563 61.300 -0.117 0.000 1.392 47 I CB -0.567 37.365 38.000 -0.113 0.000 1.065 47 I HN 0.371 nan 8.210 nan 0.000 0.418 48 N N 0.956 119.624 118.700 -0.053 0.000 2.104 48 N HA -0.192 4.555 4.740 0.012 0.000 0.190 48 N C 1.725 177.217 175.510 -0.029 0.000 1.024 48 N CA 1.377 54.404 53.050 -0.038 0.000 0.853 48 N CB -0.315 38.158 38.487 -0.024 0.000 1.008 48 N HN 0.478 nan 8.380 nan 0.000 0.424 49 E N 0.730 120.917 120.200 -0.021 0.000 2.051 49 E HA -0.100 4.257 4.350 0.012 0.000 0.192 49 E C 2.163 178.752 176.600 -0.019 0.000 0.991 49 E CA 0.638 57.033 56.400 -0.008 0.000 0.799 49 E CB -0.150 29.556 29.700 0.010 0.000 0.748 49 E HN 0.288 nan 8.360 nan 0.000 0.449 50 L N 1.254 122.450 121.223 -0.044 0.000 2.046 50 L HA -0.224 4.123 4.340 0.012 0.000 0.208 50 L C 2.118 178.956 176.870 -0.052 0.000 1.077 50 L CA 1.017 55.821 54.840 -0.061 0.000 0.747 50 L CB -0.391 41.589 42.059 -0.132 0.000 0.896 50 L HN 0.063 nan 8.230 nan 0.000 0.432 51 D N 0.090 120.457 120.400 -0.055 0.000 2.123 51 D HA -0.152 4.495 4.640 0.012 0.000 0.196 51 D C 2.111 178.395 176.300 -0.026 0.000 0.992 51 D CA 1.581 55.556 54.000 -0.043 0.000 0.833 51 D CB -0.359 40.415 40.800 -0.043 0.000 0.954 51 D HN 0.378 nan 8.370 nan 0.000 0.455 52 G N 0.845 109.633 108.800 -0.020 0.000 2.421 52 G HA2 -0.198 3.769 3.960 0.012 0.000 0.216 52 G HA3 -0.198 3.769 3.960 0.012 0.000 0.216 52 G C 1.825 176.720 174.900 -0.008 0.000 1.171 52 G CA 0.322 45.417 45.100 -0.010 0.000 0.775 52 G HN 0.256 nan 8.290 nan 0.000 0.543 53 L N 0.669 121.886 121.223 -0.010 0.000 2.083 53 L HA -0.049 4.298 4.340 0.012 0.000 0.209 53 L C 3.347 180.204 176.870 -0.021 0.000 1.083 53 L CA 0.984 55.816 54.840 -0.012 0.000 0.752 53 L CB -0.343 41.708 42.059 -0.013 0.000 0.899 53 L HN 0.314 nan 8.230 nan 0.000 0.433 54 A N -0.352 122.454 122.820 -0.023 0.000 1.968 54 A HA -0.188 4.139 4.320 0.012 0.000 0.217 54 A C 2.409 179.983 177.584 -0.017 0.000 1.169 54 A CA 1.399 53.422 52.037 -0.023 0.000 0.638 54 A CB -0.291 18.694 19.000 -0.026 0.000 0.812 54 A HN 0.287 nan 8.150 nan 0.000 0.446 55 K N -1.181 119.211 120.400 -0.013 0.000 2.031 55 K HA 0.205 4.532 4.320 0.012 0.000 0.205 55 K C 0.940 177.537 176.600 -0.005 0.000 1.049 55 K CA 0.978 57.260 56.287 -0.007 0.000 0.939 55 K CB -0.211 32.286 32.500 -0.005 0.000 0.717 55 K HN 0.717 nan 8.250 nan 0.000 0.438 64 G N 0.001 108.807 108.800 0.011 0.000 2.562 64 G HA2 0.479 4.446 3.960 0.012 0.000 0.250 64 G HA3 0.479 4.446 3.960 0.012 0.000 0.250 64 G C 1.351 176.263 174.900 0.021 0.000 1.269 64 G CA 1.415 46.521 45.100 0.010 0.000 0.919 64 G HN 3.195 nan 8.290 nan 0.000 0.574 65 G N -1.729 107.088 108.800 0.028 0.000 2.564 65 G HA2 -0.080 3.887 3.960 0.012 0.000 0.273 65 G HA3 -0.080 3.887 3.960 0.012 0.000 0.273 65 G C 0.809 175.749 174.900 0.067 0.000 1.242 65 G CA 1.755 46.890 45.100 0.058 0.000 0.951 65 G HN 2.273 nan 8.290 nan 0.000 0.564 66 Y N 1.504 121.804 120.300 -0.000 0.000 2.165 66 Y HA 0.045 4.602 4.550 0.012 0.000 0.286 66 Y C 3.156 179.056 175.900 -0.000 0.000 1.155 66 Y CA 3.198 61.297 58.100 -0.001 0.000 1.164 66 Y CB -0.811 37.649 38.460 -0.001 0.000 0.978 66 Y HN 0.842 nan 8.280 nan 0.000 0.513 67 A N 0.503 123.346 122.820 0.037 0.000 1.902 67 A HA -0.228 4.099 4.320 0.012 0.000 0.217 67 A C 2.408 179.933 177.584 -0.098 0.000 1.181 67 A CA 1.845 53.864 52.037 -0.029 0.000 0.623 67 A CB -0.851 18.172 19.000 0.038 0.000 0.818 67 A HN 0.547 nan 8.150 nan 0.000 0.443 68 R N -0.285 120.174 120.500 -0.068 0.000 2.073 68 R HA -0.110 4.237 4.340 0.012 0.000 0.234 68 R C 1.946 178.180 176.300 -0.111 0.000 1.134 68 R CA 1.905 57.965 56.100 -0.067 0.000 0.952 68 R CB -0.518 29.760 30.300 -0.036 0.000 0.850 68 R HN 0.289 nan 8.270 nan 0.000 0.433 69 V N 0.451 120.267 119.914 -0.164 0.000 2.255 69 V HA -0.237 3.889 4.120 0.012 0.000 0.247 69 V C 2.329 178.280 176.094 -0.238 0.000 1.051 69 V CA 1.907 64.089 62.300 -0.196 0.000 1.018 69 V CB -0.472 31.215 31.823 -0.227 0.000 0.641 69 V HN 0.334 nan 8.190 nan 0.000 0.445 70 V N -0.657 119.035 119.914 -0.370 0.000 2.548 70 V HA -0.273 3.854 4.120 0.012 0.000 0.249 70 V C 2.415 178.422 176.094 -0.144 0.000 1.055 70 V CA 2.494 64.623 62.300 -0.285 0.000 1.065 70 V CB -0.132 31.474 31.823 -0.361 0.000 0.681 70 V HN 0.702 nan 8.190 nan 0.000 0.462 71 Q N -0.152 119.575 119.800 -0.122 0.000 2.084 71 Q HA -0.220 4.127 4.340 0.012 0.000 0.202 71 Q C 2.202 178.169 176.000 -0.054 0.000 0.978 71 Q CA 2.511 58.273 55.803 -0.068 0.000 0.844 71 Q CB -0.250 28.457 28.738 -0.052 0.000 0.898 71 Q HN 0.830 nan 8.270 nan 0.000 0.426 72 E N 1.360 121.523 120.200 -0.061 0.000 2.047 72 E HA -0.213 4.144 4.350 0.012 0.000 0.191 72 E C 1.724 178.305 176.600 -0.032 0.000 0.987 72 E CA 1.511 57.887 56.400 -0.041 0.000 0.799 72 E CB -0.496 29.178 29.700 -0.042 0.000 0.752 72 E HN 0.485 nan 8.360 nan 0.000 0.449 73 K N -0.244 120.128 120.400 -0.047 0.000 2.063 73 K HA 0.009 4.336 4.320 0.012 0.000 0.208 73 K C 2.605 179.203 176.600 -0.003 0.000 1.048 73 K CA 1.104 57.374 56.287 -0.027 0.000 0.928 73 K CB -0.217 32.256 32.500 -0.046 0.000 0.713 73 K HN 0.364 nan 8.250 nan 0.000 0.442 74 A N 1.451 124.261 122.820 -0.018 0.000 1.898 74 A HA -0.153 4.174 4.320 0.012 0.000 0.216 74 A C 2.033 179.609 177.584 -0.013 0.000 1.181 74 A CA 1.226 53.255 52.037 -0.014 0.000 0.620 74 A CB -0.340 18.644 19.000 -0.027 0.000 0.819 74 A HN 0.199 nan 8.150 nan 0.000 0.442 75 R N -0.164 120.329 120.500 -0.011 0.000 2.081 75 R HA -0.098 4.249 4.340 0.012 0.000 0.235 75 R C 2.171 178.483 176.300 0.019 0.000 1.131 75 R CA 1.639 57.737 56.100 -0.003 0.000 0.960 75 R CB -0.268 30.028 30.300 -0.006 0.000 0.856 75 R HN 0.483 nan 8.270 nan 0.000 0.436 76 K N 0.070 120.486 120.400 0.027 0.000 2.097 76 K HA -0.059 4.268 4.320 0.012 0.000 0.206 76 K C 2.217 178.879 176.600 0.103 0.000 1.049 76 K CA 1.544 57.863 56.287 0.054 0.000 0.933 76 K CB 0.013 32.533 32.500 0.033 0.000 0.717 76 K HN 0.055 nan 8.250 nan 0.000 0.442 77 S N 1.186 116.941 115.700 0.092 0.000 2.356 77 S HA -0.088 4.388 4.470 0.012 0.000 0.223 77 S C 1.913 176.566 174.600 0.090 0.000 1.032 77 S CA 0.907 59.189 58.200 0.137 0.000 1.005 77 S CB -0.131 63.106 63.200 0.062 0.000 0.867 77 S HN 0.159 nan 8.310 nan 0.000 0.449 78 I N 1.952 122.525 120.570 0.005 0.000 2.226 78 I HA -0.149 4.028 4.170 0.012 0.000 0.245 78 I C 2.638 178.775 176.117 0.033 0.000 1.100 78 I CA 1.322 62.611 61.300 -0.018 0.000 1.374 78 I CB -1.303 36.669 38.000 -0.046 0.000 1.057 78 I HN 0.467 nan 8.210 nan 0.000 0.413 79 E N 0.888 121.126 120.200 0.064 0.000 2.085 79 E HA -0.289 4.068 4.350 0.012 0.000 0.194 79 E C 2.412 179.084 176.600 0.121 0.000 0.994 79 E CA 1.356 57.800 56.400 0.072 0.000 0.801 79 E CB -0.345 29.399 29.700 0.074 0.000 0.743 79 E HN 0.397 nan 8.360 nan 0.000 0.453 80 F N 1.136 121.108 119.950 0.037 0.000 2.075 80 F HA -0.182 4.356 4.527 0.019 0.000 0.297 80 F C 2.006 177.850 175.800 0.073 0.000 1.113 80 F CA 1.449 59.485 58.000 0.060 0.000 1.218 80 F CB -0.105 38.953 39.000 0.096 0.000 0.984 80 F HN 0.000 nan 8.300 nan 0.000 0.472 81 L N 0.185 121.409 121.223 0.002 0.000 2.046 81 L HA -0.217 4.130 4.340 0.012 0.000 0.208 81 L C 2.417 179.322 176.870 0.057 0.000 1.077 81 L CA 1.715 56.533 54.840 -0.037 0.000 0.747 81 L CB -0.777 41.351 42.059 0.115 0.000 0.896 81 L HN 0.221 nan 8.230 nan 0.000 0.432 82 E N -0.508 119.708 120.200 0.027 0.000 2.077 82 E HA -0.275 4.082 4.350 0.012 0.000 0.193 82 E C 2.187 178.784 176.600 -0.005 0.000 0.989 82 E CA 1.008 57.418 56.400 0.016 0.000 0.800 82 E CB -0.093 29.584 29.700 -0.037 0.000 0.746 82 E HN 0.416 nan 8.360 nan 0.000 0.452 83 Q N 0.732 120.502 119.800 -0.049 0.000 2.061 83 Q HA -0.229 4.118 4.340 0.012 0.000 0.204 83 Q C 2.055 177.987 176.000 -0.114 0.000 0.984 83 Q CA 1.329 57.094 55.803 -0.064 0.000 0.846 83 Q CB 0.123 28.832 28.738 -0.048 0.000 0.902 83 Q HN 0.060 nan 8.270 nan 0.000 0.421 84 R N -0.369 119.981 120.500 -0.249 0.000 2.073 84 R HA -0.044 4.303 4.340 0.012 0.000 0.229 84 R C 2.200 178.366 176.300 -0.224 0.000 1.120 84 R CA 1.017 56.926 56.100 -0.318 0.000 0.967 84 R CB -1.161 28.778 30.300 -0.601 0.000 0.862 84 R HN 0.330 nan 8.270 nan 0.000 0.436 85 F N 1.137 120.994 119.950 -0.154 0.000 2.171 85 F HA -0.186 4.344 4.527 0.004 0.000 0.300 85 F C 2.471 178.223 175.800 -0.079 0.000 1.090 85 F CA 1.394 59.334 58.000 -0.100 0.000 1.293 85 F CB -0.098 38.843 39.000 -0.099 0.000 1.013 85 F HN 0.078 nan 8.300 nan 0.000 0.486 86 E N 0.016 120.269 120.200 0.088 0.000 2.150 86 E HA -0.125 4.232 4.350 0.012 0.000 0.193 86 E C 1.875 178.484 176.600 0.015 0.000 0.985 86 E CA 1.210 57.632 56.400 0.035 0.000 0.814 86 E CB -0.234 29.469 29.700 0.005 0.000 0.752 86 E HN 0.056 nan 8.360 nan 0.000 0.466 87 S N 0.705 116.399 115.700 -0.011 0.000 2.660 87 S HA 0.039 4.516 4.470 0.012 0.000 0.223 87 S C -0.018 174.570 174.600 -0.019 0.000 0.963 87 S CA 0.053 58.240 58.200 -0.021 0.000 0.932 87 S CB -0.181 62.994 63.200 -0.042 0.000 0.775 87 S HN 0.198 nan 8.310 nan 0.000 0.531 88 R N 2.217 122.715 120.500 -0.002 0.000 3.225 88 R HA -0.153 4.194 4.340 0.012 0.000 0.245 88 R C -0.569 175.708 176.300 -0.039 0.000 0.928 88 R CA 0.311 56.413 56.100 0.004 0.000 0.632 88 R CB -2.298 28.015 30.300 0.022 0.000 1.038 88 R HN 0.484 nan 8.270 nan 0.000 0.461 89 D N 0.689 121.028 120.400 -0.102 0.000 2.412 89 D HA -0.000 4.647 4.640 0.012 0.000 0.257 89 D C 0.912 177.149 176.300 -0.104 0.000 1.217 89 D CA 0.760 54.687 54.000 -0.121 0.000 0.897 89 D CB 0.653 41.333 40.800 -0.200 0.000 1.132 89 D HN 0.359 nan 8.370 nan 0.000 0.493 90 S N 1.960 117.626 115.700 -0.056 0.000 2.603 90 S HA -0.074 4.403 4.470 0.012 0.000 0.229 90 S C 1.417 175.999 174.600 -0.029 0.000 0.972 90 S CA -0.177 58.006 58.200 -0.029 0.000 0.935 90 S CB -0.124 63.068 63.200 -0.014 0.000 0.769 90 S HN 0.533 nan 8.310 nan 0.000 0.536 91 C N 1.208 120.477 119.300 -0.053 0.000 2.881 91 C HA 0.617 5.084 4.460 0.012 0.000 0.290 91 C C -0.154 174.804 174.990 -0.053 0.000 1.362 91 C CA -0.649 58.349 59.018 -0.034 0.000 1.757 91 C CB -1.431 26.299 27.740 -0.016 0.000 2.265 91 C HN 0.619 nan 8.230 nan 0.000 0.600 92 L N 1.728 122.871 121.223 -0.134 0.000 2.439 92 L HA 0.637 4.984 4.340 0.012 0.000 0.270 92 L C -0.663 176.067 176.870 -0.232 0.000 0.972 92 L CA -0.224 54.466 54.840 -0.249 0.000 0.836 92 L CB 0.590 42.324 42.059 -0.541 0.000 1.255 92 L HN 0.158 nan 8.230 nan 0.000 0.404 93 R N 3.309 123.821 120.500 0.021 0.000 2.867 93 R HA 0.970 5.316 4.340 0.012 0.000 0.268 93 R C -1.189 175.359 176.300 0.412 0.000 1.014 93 R CA -0.868 55.397 56.100 0.274 0.000 0.946 93 R CB 1.976 32.415 30.300 0.231 0.000 1.208 93 R HN 0.728 nan 8.270 nan 0.000 0.477 94 A N 1.227 124.296 122.820 0.415 0.000 2.354 94 A HA 0.747 5.074 4.320 0.012 0.000 0.321 94 A C -1.525 176.135 177.584 0.128 0.000 1.125 94 A CA -0.607 51.566 52.037 0.228 0.000 0.799 94 A CB 1.349 20.392 19.000 0.072 0.000 1.293 94 A HN 0.491 nan 8.150 nan 0.000 0.452 95 L N 1.390 122.659 121.223 0.077 0.000 2.376 95 L HA 0.531 4.878 4.340 0.012 0.000 0.275 95 L C 0.696 177.544 176.870 -0.037 0.000 0.987 95 L CA 0.082 54.923 54.840 0.002 0.000 0.828 95 L CB 1.863 43.921 42.059 -0.003 0.000 1.249 95 L HN 0.956 nan 8.230 nan 0.000 0.409 96 T N 0.505 115.021 114.554 -0.063 0.000 2.748 96 T HA 0.128 4.485 4.350 0.012 0.000 0.304 96 T C 1.174 175.833 174.700 -0.068 0.000 1.041 96 T CA 0.116 62.181 62.100 -0.058 0.000 1.033 96 T CB 0.770 69.606 68.868 -0.053 0.000 0.995 96 T HN 0.629 nan 8.240 nan 0.000 0.536 97 S N 0.414 116.087 115.700 -0.045 0.000 2.419 97 S HA -0.049 4.428 4.470 0.012 0.000 0.233 97 S C 1.861 176.434 174.600 -0.044 0.000 1.016 97 S CA 0.736 58.913 58.200 -0.038 0.000 0.974 97 S CB -0.295 62.892 63.200 -0.022 0.000 0.786 97 S HN 0.666 nan 8.310 nan 0.000 0.492 98 R N 0.499 120.971 120.500 -0.048 0.000 2.310 98 R HA 0.226 4.573 4.340 0.012 0.000 0.202 98 R C 1.183 177.445 176.300 -0.064 0.000 0.933 98 R CA 0.446 56.521 56.100 -0.042 0.000 1.054 98 R CB 0.116 30.399 30.300 -0.028 0.000 0.985 98 R HN 0.421 nan 8.270 nan 0.000 0.489 99 G N 1.133 109.852 108.800 -0.136 0.000 2.140 99 G HA2 -0.251 3.716 3.960 0.012 0.000 0.211 99 G HA3 -0.251 3.716 3.960 0.012 0.000 0.211 99 G C -0.664 174.094 174.900 -0.236 0.000 1.013 99 G CA -0.504 44.428 45.100 -0.280 0.000 0.705 99 G HN 0.400 nan 8.290 nan 0.000 0.508 100 N N 0.750 119.365 118.700 -0.143 0.000 2.426 100 N HA 0.425 5.172 4.740 0.012 0.000 0.275 100 N C -0.220 175.255 175.510 -0.058 0.000 1.019 100 N CA -0.554 52.454 53.050 -0.071 0.000 0.941 100 N CB 1.109 39.575 38.487 -0.034 0.000 1.123 100 N HN 0.323 nan 8.380 nan 0.000 0.486 101 E N 2.188 122.385 120.200 -0.004 0.000 2.289 101 E HA 0.221 4.578 4.350 0.012 0.000 0.278 101 E C -0.641 175.999 176.600 0.066 0.000 1.032 101 E CA -0.098 56.338 56.400 0.059 0.000 0.854 101 E CB 1.105 30.880 29.700 0.125 0.000 1.046 101 E HN 0.305 nan 8.360 nan 0.000 0.409 102 L N 2.640 123.912 121.223 0.082 0.000 2.329 102 L HA 0.285 4.632 4.340 0.012 0.000 0.279 102 L C 0.704 177.672 176.870 0.163 0.000 1.014 102 L CA -0.352 54.522 54.840 0.057 0.000 0.814 102 L CB 1.494 43.525 42.059 -0.046 0.000 1.257 102 L HN 0.580 nan 8.230 nan 0.000 0.424 103 E N 0.859 121.146 120.200 0.146 0.000 2.481 103 E HA 0.087 4.444 4.350 0.012 0.000 0.198 103 E C -0.245 176.508 176.600 0.254 0.000 1.027 103 E CA -0.065 56.482 56.400 0.245 0.000 0.900 103 E CB 0.788 30.579 29.700 0.152 0.000 0.993 103 E HN 0.646 nan 8.360 nan 0.000 0.482 104 S N 0.009 115.711 115.700 0.004 0.000 2.570 104 S HA 0.483 4.960 4.470 0.012 0.000 0.270 104 S C -0.034 174.297 174.600 -0.449 0.000 1.149 104 S CA -1.000 57.094 58.200 -0.177 0.000 0.837 104 S CB 0.948 64.112 63.200 -0.061 0.000 1.124 104 S HN 0.242 nan 8.310 nan 0.000 0.465 105 I N -1.889 118.347 120.570 -0.558 0.000 4.442 105 I HA 0.627 4.804 4.170 0.012 0.000 0.331 105 I C 0.607 176.507 176.117 -0.361 0.000 1.364 105 I CA -0.781 60.217 61.300 -0.504 0.000 1.207 105 I CB 0.066 37.633 38.000 -0.721 0.000 1.298 105 I HN 0.710 nan 8.210 nan 0.000 0.463 106 A N 1.547 124.139 122.820 -0.380 0.000 2.584 106 A HA 0.277 4.604 4.320 0.012 0.000 0.239 106 A C 0.415 177.703 177.584 -0.495 0.000 1.043 106 A CA 0.671 52.320 52.037 -0.646 0.000 0.756 106 A CB -0.917 17.608 19.000 -0.792 0.000 0.963 106 A HN 0.615 nan 8.150 nan 0.000 0.511 107 F N -0.810 119.099 119.950 -0.069 0.000 3.043 107 F HA -0.245 4.288 4.527 0.010 0.000 0.290 107 F C 1.275 177.038 175.800 -0.062 0.000 0.844 107 F CA 0.845 58.811 58.000 -0.055 0.000 1.184 107 F CB -1.909 37.064 39.000 -0.044 0.000 1.246 107 F HN 0.884 nan 8.300 nan 0.000 0.536 108 R N 1.320 121.816 120.500 -0.006 0.000 2.726 108 R HA 0.701 5.048 4.340 0.012 0.000 0.272 108 R C 0.521 176.820 176.300 -0.002 0.000 1.097 108 R CA 0.305 56.390 56.100 -0.026 0.000 1.198 108 R CB 1.460 31.704 30.300 -0.093 0.000 1.114 108 R HN 0.375 nan 8.270 nan 0.000 0.550 109 S N -2.275 113.418 115.700 -0.012 0.000 2.703 109 S HA 0.422 4.899 4.470 0.012 0.000 0.273 109 S C -0.507 174.084 174.600 -0.016 0.000 1.178 109 S CA -0.418 57.777 58.200 -0.008 0.000 0.838 109 S CB 0.349 63.551 63.200 0.004 0.000 1.178 109 S HN 0.979 nan 8.310 nan 0.000 0.494 110 E N -0.619 119.574 120.200 -0.012 0.000 2.485 110 E HA 0.403 4.760 4.350 0.012 0.000 0.266 110 E C 0.259 176.852 176.600 -0.011 0.000 1.090 110 E CA 0.667 57.060 56.400 -0.011 0.000 0.987 110 E CB -1.129 28.566 29.700 -0.007 0.000 0.974 110 E HN 1.297 nan 8.360 nan 0.000 0.455 119 N N -0.124 118.585 118.700 0.015 0.000 2.137 119 N HA -0.133 4.614 4.740 0.012 0.000 0.190 119 N C 0.239 175.762 175.510 0.023 0.000 1.017 119 N CA 1.659 54.720 53.050 0.018 0.000 0.859 119 N CB -0.389 38.111 38.487 0.021 0.000 1.002 119 N HN 0.553 nan 8.380 nan 0.000 0.428 120 D N 0.674 121.087 120.400 0.022 0.000 2.117 120 D HA -0.101 4.546 4.640 0.012 0.000 0.198 120 D C 1.068 177.382 176.300 0.023 0.000 0.982 120 D CA 0.853 54.867 54.000 0.023 0.000 0.828 120 D CB -0.240 40.572 40.800 0.021 0.000 0.967 120 D HN 0.263 nan 8.370 nan 0.000 0.464 121 D N 0.493 120.905 120.400 0.019 0.000 2.117 121 D HA -0.108 4.539 4.640 0.012 0.000 0.197 121 D C 2.188 178.500 176.300 0.020 0.000 0.987 121 D CA 0.414 54.425 54.000 0.018 0.000 0.829 121 D CB -0.089 40.720 40.800 0.014 0.000 0.961 121 D HN 0.119 nan 8.370 nan 0.000 0.460 122 L N 0.731 121.965 121.223 0.018 0.000 2.093 122 L HA -0.075 4.272 4.340 0.012 0.000 0.208 122 L C 2.446 179.332 176.870 0.027 0.000 1.085 122 L CA 0.877 55.728 54.840 0.017 0.000 0.755 122 L CB -0.823 41.243 42.059 0.012 0.000 0.904 122 L HN 0.068 nan 8.230 nan 0.000 0.435 123 I N -1.440 119.150 120.570 0.033 0.000 2.179 123 I HA -0.283 3.894 4.170 0.012 0.000 0.242 123 I C 2.288 178.433 176.117 0.046 0.000 1.088 123 I CA 0.742 62.068 61.300 0.043 0.000 1.357 123 I CB -0.220 37.806 38.000 0.044 0.000 1.051 123 I HN 0.186 nan 8.210 nan 0.000 0.409 124 L N 0.067 121.312 121.223 0.038 0.000 2.083 124 L HA -0.167 4.180 4.340 0.012 0.000 0.209 124 L C 2.663 179.562 176.870 0.049 0.000 1.083 124 L CA 1.714 56.578 54.840 0.040 0.000 0.752 124 L CB -1.157 40.921 42.059 0.031 0.000 0.899 124 L HN 0.225 nan 8.230 nan 0.000 0.433 125 S N -1.041 114.684 115.700 0.042 0.000 2.370 125 S HA -0.233 4.244 4.470 0.012 0.000 0.226 125 S C 2.134 176.771 174.600 0.061 0.000 1.033 125 S CA 1.393 59.619 58.200 0.043 0.000 1.011 125 S CB -0.557 62.658 63.200 0.025 0.000 0.852 125 S HN 0.576 nan 8.310 nan 0.000 0.457 126 C N 1.096 120.433 119.300 0.063 0.000 2.413 126 C HA -0.153 4.314 4.460 0.012 0.000 0.276 126 C C 2.933 178.046 174.990 0.205 0.000 1.236 126 C CA 0.903 59.983 59.018 0.103 0.000 1.735 126 C CB -1.673 26.123 27.740 0.094 0.000 2.031 126 C HN 0.712 nan 8.230 nan 0.000 0.474 127 C N 0.489 119.880 119.300 0.151 0.000 2.429 127 C HA -0.082 4.385 4.460 0.012 0.000 0.277 127 C C 2.528 177.619 174.990 0.169 0.000 1.262 127 C CA 1.169 60.285 59.018 0.163 0.000 1.733 127 C CB -1.597 26.197 27.740 0.089 0.000 2.010 127 C HN 0.657 nan 8.230 nan 0.000 0.483 128 L N -0.212 121.077 121.223 0.110 0.000 2.275 128 L HA -0.131 4.216 4.340 0.012 0.000 0.215 128 L C 2.459 179.348 176.870 0.031 0.000 1.119 128 L CA 1.240 56.121 54.840 0.069 0.000 0.790 128 L CB -0.798 41.291 42.059 0.049 0.000 0.919 128 L HN 0.481 nan 8.230 nan 0.000 0.443 129 H N -0.380 118.631 119.070 -0.098 0.000 2.422 129 H HA -0.208 4.354 4.556 0.011 0.000 0.298 129 H C 1.083 176.113 175.328 -0.496 0.000 1.098 129 H CA 1.792 57.651 56.048 -0.314 0.000 1.315 129 H CB 0.060 29.556 29.762 -0.444 0.000 1.382 129 H HN 0.330 nan 8.280 nan 0.000 0.523 130 Y N -1.143 119.096 120.300 -0.101 0.000 2.571 130 Y HA 0.192 4.748 4.550 0.010 0.000 0.275 130 Y C 0.684 176.530 175.900 -0.091 0.000 1.179 130 Y CA -0.118 57.848 58.100 -0.223 0.000 1.242 130 Y CB 0.329 38.542 38.460 -0.412 0.000 1.126 130 Y HN 0.370 nan 8.280 nan 0.000 0.524 131 C N -2.111 117.204 119.300 0.024 0.000 3.202 131 C HA 0.504 4.971 4.460 0.012 0.000 0.237 131 C C -0.218 174.780 174.990 0.013 0.000 2.183 131 C CA -1.480 57.564 59.018 0.045 0.000 1.352 131 C CB -1.587 26.201 27.740 0.080 0.000 2.502 131 C HN 0.059 nan 8.230 nan 0.000 0.524 132 K N 2.178 122.559 120.400 -0.031 0.000 2.350 132 K HA 0.467 4.794 4.320 0.012 0.000 0.279 132 K C -0.030 176.576 176.600 0.009 0.000 1.027 132 K CA 0.726 57.001 56.287 -0.019 0.000 0.969 132 K CB 0.481 32.941 32.500 -0.068 0.000 0.954 132 K HN 0.517 nan 8.250 nan 0.000 0.474 133 D N 2.325 122.756 120.400 0.052 0.000 2.299 133 D HA 0.315 4.962 4.640 0.012 0.000 0.243 133 D C -0.358 176.009 176.300 0.112 0.000 0.982 133 D CA -0.555 53.488 54.000 0.072 0.000 0.924 133 D CB 1.734 42.620 40.800 0.143 0.000 1.238 133 D HN 0.247 nan 8.370 nan 0.000 0.484 134 K N -0.021 120.439 120.400 0.100 0.000 2.221 134 K HA 0.556 4.883 4.320 0.012 0.000 0.243 134 K C 0.664 177.388 176.600 0.206 0.000 0.968 134 K CA -0.782 55.574 56.287 0.114 0.000 0.846 134 K CB 2.039 34.571 32.500 0.053 0.000 1.141 134 K HN 0.354 nan 8.250 nan 0.000 0.434 135 A N 1.908 124.831 122.820 0.171 0.000 1.948 135 A HA -0.251 4.076 4.320 0.012 0.000 0.220 135 A C 2.247 179.966 177.584 0.225 0.000 1.177 135 A CA 2.508 54.667 52.037 0.203 0.000 0.636 135 A CB -0.943 18.110 19.000 0.087 0.000 0.815 135 A HN 0.788 nan 8.150 nan 0.000 0.449 136 K N -0.040 120.434 120.400 0.122 0.000 2.152 136 K HA -0.208 4.119 4.320 0.012 0.000 0.206 136 K C 1.421 178.049 176.600 0.047 0.000 1.048 136 K CA 1.915 58.246 56.287 0.074 0.000 0.933 136 K CB -1.075 31.445 32.500 0.034 0.000 0.721 136 K HN 0.597 nan 8.250 nan 0.000 0.447 137 D N -0.822 119.575 120.400 -0.005 0.000 2.384 137 D HA -0.028 4.619 4.640 0.012 0.000 0.222 137 D C 0.440 176.523 176.300 -0.362 0.000 0.976 137 D CA 0.622 54.487 54.000 -0.224 0.000 0.915 137 D CB -0.167 40.399 40.800 -0.391 0.000 0.896 137 D HN 0.599 nan 8.370 nan 0.000 0.523 138 F N -0.029 119.915 119.950 -0.010 0.000 2.647 138 F HA 0.265 4.799 4.527 0.012 0.000 0.300 138 F C 0.714 176.500 175.800 -0.024 0.000 1.106 138 F CA -0.205 57.786 58.000 -0.016 0.000 1.313 138 F CB -0.055 38.938 39.000 -0.012 0.000 1.007 138 F HN -0.234 nan 8.300 nan 0.000 0.536 139 M N 0.929 120.578 119.600 0.081 0.000 2.395 139 M HA 0.641 5.128 4.480 0.012 0.000 0.307 139 M C -2.664 173.639 176.300 0.005 0.000 1.091 139 M CA -1.598 53.730 55.300 0.047 0.000 0.919 139 M CB 1.420 34.049 32.600 0.047 0.000 1.662 139 M HN -0.219 nan 8.290 nan 0.000 0.440 147 I N 0.592 121.039 120.570 -0.205 0.000 2.312 147 I HA 0.471 4.648 4.170 0.012 0.000 0.290 147 I C 0.218 176.268 176.117 -0.111 0.000 1.008 147 I CA -0.208 61.017 61.300 -0.125 0.000 1.226 147 I CB 1.019 38.977 38.000 -0.070 0.000 1.371 147 I HN 0.030 nan 8.210 nan 0.000 0.468 148 R N 6.435 126.875 120.500 -0.100 0.000 2.409 148 R HA 0.562 4.909 4.340 0.012 0.000 0.313 148 R C -1.369 174.865 176.300 -0.109 0.000 0.953 148 R CA -0.876 55.179 56.100 -0.073 0.000 0.849 148 R CB 1.720 31.993 30.300 -0.045 0.000 1.171 148 R HN 0.412 nan 8.270 nan 0.000 0.458 149 L N 4.441 125.599 121.223 -0.109 0.000 2.282 149 L HA 0.337 4.683 4.340 0.012 0.000 0.288 149 L C -0.130 176.699 176.870 -0.069 0.000 1.033 149 L CA -0.978 53.768 54.840 -0.157 0.000 0.807 149 L CB 1.325 43.276 42.059 -0.180 0.000 1.209 149 L HN 0.452 nan 8.230 nan 0.000 0.423 150 L N 5.743 126.930 121.223 -0.059 0.000 2.455 150 L HA 0.189 4.536 4.340 0.012 0.000 0.272 150 L C -0.026 176.858 176.870 0.023 0.000 1.174 150 L CA 0.636 55.473 54.840 -0.006 0.000 0.869 150 L CB 0.022 42.083 42.059 0.003 0.000 1.130 150 L HN 0.462 nan 8.230 nan 0.000 0.474 151 R N 4.772 125.302 120.500 0.049 0.000 2.476 151 R HA 0.297 4.644 4.340 0.012 0.000 0.305 151 R C -0.235 176.131 176.300 0.111 0.000 0.965 151 R CA -0.291 55.855 56.100 0.077 0.000 0.867 151 R CB 1.372 31.708 30.300 0.060 0.000 1.176 151 R HN 0.729 nan 8.270 nan 0.000 0.447 152 E N 0.798 121.096 120.200 0.164 0.000 2.526 152 E HA 0.099 4.456 4.350 0.012 0.000 0.208 152 E C 0.089 176.853 176.600 0.273 0.000 0.997 152 E CA -0.046 56.481 56.400 0.211 0.000 0.961 152 E CB 1.547 31.398 29.700 0.253 0.000 1.030 152 E HN 0.080 nan 8.360 nan 0.000 0.483 153 V N 1.058 121.106 119.914 0.224 0.000 2.769 153 V HA 0.444 4.571 4.120 0.012 0.000 0.312 153 V C -0.941 175.191 176.094 0.064 0.000 1.058 153 V CA -0.681 61.727 62.300 0.181 0.000 0.952 153 V CB 1.974 33.901 31.823 0.175 0.000 1.019 153 V HN -0.171 nan 8.190 nan 0.000 0.445 154 V N 6.314 126.216 119.914 -0.021 0.000 2.686 154 V HA 0.419 4.546 4.120 0.012 0.000 0.306 154 V C -0.584 175.425 176.094 -0.143 0.000 1.065 154 V CA -0.706 61.527 62.300 -0.112 0.000 0.894 154 V CB 1.623 33.295 31.823 -0.252 0.000 1.004 154 V HN 0.821 nan 8.190 nan 0.000 0.424 155 L N 6.053 127.216 121.223 -0.100 0.000 2.319 155 L HA 0.508 4.855 4.340 0.012 0.000 0.280 155 L C -0.617 176.171 176.870 -0.136 0.000 1.099 155 L CA 0.432 55.219 54.840 -0.088 0.000 0.828 155 L CB 0.520 42.556 42.059 -0.039 0.000 1.150 155 L HN 0.573 nan 8.230 nan 0.000 0.442 156 L N 5.933 127.063 121.223 -0.155 0.000 2.276 156 L HA 0.582 4.929 4.340 0.012 0.000 0.286 156 L C 0.014 176.827 176.870 -0.096 0.000 1.024 156 L CA -0.167 54.565 54.840 -0.180 0.000 0.826 156 L CB 1.251 43.156 42.059 -0.258 0.000 1.211 156 L HN 0.733 nan 8.230 nan 0.000 0.422 157 T N 0.005 114.519 114.554 -0.067 0.000 2.886 157 T HA 0.217 4.574 4.350 0.012 0.000 0.330 157 T C -0.523 174.173 174.700 -0.006 0.000 1.488 157 T CA -0.489 61.600 62.100 -0.019 0.000 1.054 157 T CB 1.699 70.563 68.868 -0.007 0.000 1.348 157 T HN 0.552 nan 8.240 nan 0.000 0.489 158 D N 1.267 121.684 120.400 0.028 0.000 2.407 158 D HA 0.131 4.778 4.640 0.012 0.000 0.208 158 D C -0.122 176.195 176.300 0.029 0.000 1.083 158 D CA 0.038 54.060 54.000 0.036 0.000 0.844 158 D CB 0.525 41.372 40.800 0.078 0.000 0.967 158 D HN 0.567 nan 8.370 nan 0.000 0.506 159 D N 0.097 120.513 120.400 0.025 0.000 2.371 159 D HA 0.169 4.816 4.640 0.012 0.000 0.256 159 D C 1.533 177.841 176.300 0.014 0.000 1.193 159 D CA 0.045 54.058 54.000 0.022 0.000 0.881 159 D CB 0.931 41.746 40.800 0.024 0.000 1.143 159 D HN -0.044 nan 8.370 nan 0.000 0.473 160 R N 3.726 124.234 120.500 0.012 0.000 2.096 160 R HA -0.210 4.137 4.340 0.012 0.000 0.235 160 R C 1.900 178.205 176.300 0.007 0.000 1.127 160 R CA 2.171 58.275 56.100 0.008 0.000 0.968 160 R CB -1.809 28.495 30.300 0.007 0.000 0.861 160 R HN 0.804 nan 8.270 nan 0.000 0.440 161 N N -0.139 118.567 118.700 0.009 0.000 2.039 161 N HA -0.073 4.674 4.740 0.012 0.000 0.193 161 N C 1.948 177.464 175.510 0.010 0.000 1.044 161 N CA 1.528 54.584 53.050 0.010 0.000 0.847 161 N CB -0.140 38.353 38.487 0.011 0.000 1.030 161 N HN 0.422 nan 8.380 nan 0.000 0.422 162 L N 0.540 121.770 121.223 0.012 0.000 2.046 162 L HA -0.155 4.191 4.340 0.012 0.000 0.208 162 L C 2.818 179.692 176.870 0.007 0.000 1.077 162 L CA 1.072 55.920 54.840 0.012 0.000 0.747 162 L CB -0.491 41.577 42.059 0.014 0.000 0.896 162 L HN 0.348 nan 8.230 nan 0.000 0.432 163 R N -0.154 120.348 120.500 0.004 0.000 2.096 163 R HA -0.178 4.169 4.340 0.012 0.000 0.240 163 R C 2.155 178.455 176.300 0.001 0.000 1.139 163 R CA 1.882 57.981 56.100 -0.002 0.000 0.952 163 R CB -0.238 30.060 30.300 -0.003 0.000 0.854 163 R HN 0.154 nan 8.270 nan 0.000 0.436 164 V N 1.361 121.277 119.914 0.003 0.000 2.358 164 V HA -0.215 3.912 4.120 0.012 0.000 0.246 164 V C 2.234 178.333 176.094 0.008 0.000 1.047 164 V CA 1.892 64.195 62.300 0.005 0.000 1.035 164 V CB -0.426 31.400 31.823 0.005 0.000 0.658 164 V HN 0.383 nan 8.190 nan 0.000 0.452 165 K N 0.339 120.745 120.400 0.010 0.000 2.074 165 K HA -0.212 4.115 4.320 0.012 0.000 0.209 165 K C 2.303 178.911 176.600 0.015 0.000 1.048 165 K CA 1.677 57.972 56.287 0.013 0.000 0.926 165 K CB -0.443 32.066 32.500 0.014 0.000 0.713 165 K HN 0.491 nan 8.250 nan 0.000 0.444 166 A N 1.456 124.284 122.820 0.012 0.000 1.873 166 A HA -0.126 4.201 4.320 0.012 0.000 0.215 166 A C 2.170 179.762 177.584 0.013 0.000 1.186 166 A CA 1.187 53.231 52.037 0.013 0.000 0.616 166 A CB -0.678 18.324 19.000 0.003 0.000 0.823 166 A HN 0.155 nan 8.150 nan 0.000 0.442 167 L N 0.005 121.233 121.223 0.009 0.000 2.042 167 L HA -0.195 4.152 4.340 0.012 0.000 0.210 167 L C 2.848 179.729 176.870 0.018 0.000 1.076 167 L CA 1.948 56.794 54.840 0.010 0.000 0.749 167 L CB -0.827 41.235 42.059 0.004 0.000 0.893 167 L HN 0.662 nan 8.230 nan 0.000 0.432 168 T N -3.562 111.003 114.554 0.018 0.000 3.113 168 T HA -0.032 4.325 4.350 0.012 0.000 0.256 168 T C 1.545 176.262 174.700 0.028 0.000 1.131 168 T CA 0.289 62.402 62.100 0.022 0.000 1.074 168 T CB -0.099 68.779 68.868 0.017 0.000 0.944 168 T HN 0.299 nan 8.240 nan 0.000 0.516 169 R N 0.963 121.481 120.500 0.030 0.000 2.546 169 R HA 0.296 4.643 4.340 0.012 0.000 0.320 169 R C -0.093 176.234 176.300 0.045 0.000 1.021 169 R CA -0.372 55.749 56.100 0.036 0.000 1.088 169 R CB 0.181 30.500 30.300 0.032 0.000 1.278 169 R HN 0.184 nan 8.270 nan 0.000 0.557 170 N N 0.444 119.171 118.700 0.045 0.000 2.735 170 N HA -0.139 4.608 4.740 0.012 0.000 0.248 170 N C -0.992 174.545 175.510 0.045 0.000 1.083 170 N CA 0.799 53.879 53.050 0.050 0.000 0.703 170 N CB -1.093 37.435 38.487 0.069 0.000 1.005 170 N HN -0.002 nan 8.380 nan 0.000 0.550 171 V N 1.047 120.982 119.914 0.035 0.000 2.350 171 V HA 0.308 4.435 4.120 0.012 0.000 0.276 171 V C -1.809 174.292 176.094 0.012 0.000 1.028 171 V CA -1.415 60.904 62.300 0.031 0.000 0.860 171 V CB 1.682 33.524 31.823 0.031 0.000 0.990 171 V HN -0.059 nan 8.190 nan 0.000 0.453 172 P HA 0.150 nan 4.420 nan 0.000 0.267 172 P C -0.735 176.540 177.300 -0.043 0.000 1.200 172 P CA 0.294 63.382 63.100 -0.020 0.000 0.772 172 P CB 0.859 32.547 31.700 -0.021 0.000 0.855 173 V N 3.472 123.352 119.914 -0.056 0.000 2.888 173 V HA 0.787 4.913 4.120 0.012 0.000 0.309 173 V C -1.088 174.962 176.094 -0.074 0.000 1.114 173 V CA -0.628 61.633 62.300 -0.065 0.000 0.940 173 V CB 2.142 33.941 31.823 -0.041 0.000 1.021 173 V HN 0.503 nan 8.190 nan 0.000 0.426 174 R N 3.879 124.329 120.500 -0.083 0.000 2.594 174 R HA 0.412 4.759 4.340 0.012 0.000 0.265 174 R C -1.303 174.961 176.300 -0.061 0.000 1.070 174 R CA -0.295 55.771 56.100 -0.056 0.000 0.909 174 R CB 1.426 31.726 30.300 -0.000 0.000 1.243 174 R HN 0.938 nan 8.270 nan 0.000 0.455 175 D N 4.160 124.534 120.400 -0.044 0.000 2.399 175 D HA 0.000 4.647 4.640 0.012 0.000 0.241 175 D C 1.153 177.400 176.300 -0.088 0.000 1.133 175 D CA -0.139 53.822 54.000 -0.065 0.000 0.890 175 D CB 0.970 41.740 40.800 -0.049 0.000 1.201 175 D HN 0.590 nan 8.370 nan 0.000 0.432 176 I N 1.292 121.744 120.570 -0.197 0.000 2.127 176 I HA -0.212 3.965 4.170 0.012 0.000 0.241 176 I C -0.668 175.347 176.117 -0.170 0.000 1.075 176 I CA 1.079 62.242 61.300 -0.228 0.000 1.334 176 I CB -1.304 36.459 38.000 -0.394 0.000 1.040 176 I HN 0.370 nan 8.210 nan 0.000 0.405 177 P HA -0.213 nan 4.420 nan 0.000 0.215 177 P C 1.462 178.743 177.300 -0.033 0.000 1.157 177 P CA 2.034 65.056 63.100 -0.130 0.000 0.874 177 P CB -0.046 31.586 31.700 -0.113 0.000 0.790 178 A N -1.671 121.140 122.820 -0.016 0.000 1.930 178 A HA -0.178 4.149 4.320 0.012 0.000 0.217 178 A C 2.121 179.740 177.584 0.059 0.000 1.175 178 A CA 1.227 53.275 52.037 0.020 0.000 0.627 178 A CB -1.780 17.223 19.000 0.005 0.000 0.815 178 A HN 0.144 nan 8.150 nan 0.000 0.443 179 F N -0.035 119.887 119.950 -0.046 0.000 2.146 179 F HA -0.105 4.429 4.527 0.011 0.000 0.298 179 F C 1.864 177.711 175.800 0.079 0.000 1.096 179 F CA 1.615 59.612 58.000 -0.005 0.000 1.275 179 F CB -0.135 38.796 39.000 -0.116 0.000 1.008 179 F HN 0.223 nan 8.300 nan 0.000 0.480 180 L N -0.008 121.284 121.223 0.115 0.000 2.046 180 L HA -0.161 4.186 4.340 0.012 0.000 0.208 180 L C 2.214 179.073 176.870 -0.018 0.000 1.077 180 L CA 2.354 57.224 54.840 0.051 0.000 0.747 180 L CB -1.280 40.803 42.059 0.040 0.000 0.896 180 L HN 0.140 nan 8.230 nan 0.000 0.432 181 T N -1.514 113.037 114.554 -0.004 0.000 2.708 181 T HA -0.267 4.090 4.350 0.012 0.000 0.266 181 T C 1.341 176.026 174.700 -0.025 0.000 1.037 181 T CA 1.840 63.935 62.100 -0.009 0.000 1.146 181 T CB -0.656 68.219 68.868 0.013 0.000 0.865 181 T HN 0.658 nan 8.240 nan 0.000 0.435 182 W N 2.027 123.195 121.300 -0.221 0.000 2.342 182 W HA -0.049 4.617 4.660 0.010 0.000 0.297 182 W C 2.406 178.744 176.519 -0.302 0.000 1.213 182 W CA 0.993 58.179 57.345 -0.266 0.000 1.251 182 W CB -0.376 28.882 29.460 -0.337 0.000 1.136 182 W HN 0.228 nan 8.180 nan 0.000 0.526 183 A N -0.361 122.267 122.820 -0.320 0.000 2.172 183 A HA -0.045 4.282 4.320 0.012 0.000 0.216 183 A C 1.109 178.546 177.584 -0.246 0.000 1.154 183 A CA 0.823 52.660 52.037 -0.334 0.000 0.701 183 A CB -0.385 18.549 19.000 -0.110 0.000 0.789 183 A HN 0.246 nan 8.150 nan 0.000 0.465 184 Q N -1.852 117.817 119.800 -0.218 0.000 2.248 184 Q HA 0.553 4.900 4.340 0.012 0.000 0.263 184 Q C 0.627 176.501 176.000 -0.209 0.000 1.007 184 Q CA 0.192 55.892 55.803 -0.172 0.000 0.877 184 Q CB 1.100 29.783 28.738 -0.092 0.000 1.315 184 Q HN 0.574 nan 8.270 nan 0.000 0.454 185 V N 0.000 119.814 119.914 -0.167 0.000 2.409 185 V HA 0.000 4.127 4.120 0.012 0.000 0.244 185 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 185 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556