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 1xsq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIX XXXVERYHDL ALVEILEQDC DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GXXDNCDVES DATA SEQUENCE IPEQELCFAL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.552 176.600 -0.081 0.000 0.988 2 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 2 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 3 L N 2.450 123.607 121.223 -0.109 0.000 2.353 3 L HA 0.493 4.832 4.340 -0.002 0.000 0.270 3 L C -0.888 175.856 176.870 -0.210 0.000 1.003 3 L CA -0.288 54.462 54.840 -0.151 0.000 0.862 3 L CB 1.473 43.440 42.059 -0.153 0.000 1.221 3 L HN 0.632 nan 8.230 nan 0.000 0.430 4 Q N 2.634 122.312 119.800 -0.204 0.000 2.311 4 Q HA 0.360 4.699 4.340 -0.002 0.000 0.272 4 Q C -1.070 174.727 176.000 -0.339 0.000 1.012 4 Q CA 0.189 55.849 55.803 -0.238 0.000 0.891 4 Q CB 1.067 29.704 28.738 -0.168 0.000 1.201 4 Q HN 0.547 nan 8.270 nan 0.000 0.391 5 V N 6.810 126.466 119.914 -0.430 0.000 2.348 5 V HA 0.317 4.436 4.120 -0.002 0.000 0.270 5 V C 0.022 175.935 176.094 -0.302 0.000 1.037 5 V CA -0.358 61.650 62.300 -0.485 0.000 0.872 5 V CB 0.279 31.596 31.823 -0.843 0.000 1.002 5 V HN 0.702 nan 8.190 nan 0.000 0.464 6 L N 6.284 127.354 121.223 -0.256 0.000 2.313 6 L HA 0.594 4.932 4.340 -0.002 0.000 0.268 6 L C -2.440 174.464 176.870 0.056 0.000 1.010 6 L CA -2.296 52.493 54.840 -0.084 0.000 0.814 6 L CB 2.027 44.056 42.059 -0.051 0.000 1.304 6 L HN 0.349 nan 8.230 nan 0.000 0.441 7 P HA 0.045 nan 4.420 nan 0.000 0.268 7 P C -0.758 176.596 177.300 0.090 0.000 1.204 7 P CA -0.259 62.863 63.100 0.037 0.000 0.768 7 P CB 0.526 32.228 31.700 0.002 0.000 0.842 8 L N 3.714 124.899 121.223 -0.063 0.000 2.380 8 L HA 0.472 4.811 4.340 -0.002 0.000 0.273 8 L C -0.008 176.696 176.870 -0.276 0.000 1.138 8 L CA 0.838 55.493 54.840 -0.309 0.000 0.832 8 L CB 0.156 41.928 42.059 -0.478 0.000 1.124 8 L HN 0.533 nan 8.230 nan 0.000 0.454 9 S N 2.438 117.945 115.700 -0.322 0.000 2.550 9 S HA 0.307 4.775 4.470 -0.002 0.000 0.270 9 S C 0.198 174.707 174.600 -0.150 0.000 1.145 9 S CA -0.426 57.666 58.200 -0.179 0.000 0.852 9 S CB 1.409 64.559 63.200 -0.083 0.000 1.119 9 S HN 0.633 nan 8.310 nan 0.000 0.465 10 Q N 1.289 121.039 119.800 -0.083 0.000 2.096 10 Q HA -0.128 4.210 4.340 -0.002 0.000 0.204 10 Q C 1.496 177.507 176.000 0.019 0.000 0.982 10 Q CA 2.577 58.370 55.803 -0.015 0.000 0.850 10 Q CB -0.506 28.223 28.738 -0.015 0.000 0.901 10 Q HN 0.876 nan 8.270 nan 0.000 0.422 11 E N -0.430 119.773 120.200 0.005 0.000 2.058 11 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 11 E C 1.830 178.464 176.600 0.056 0.000 0.997 11 E CA 1.213 57.629 56.400 0.026 0.000 0.801 11 E CB -0.291 29.424 29.700 0.024 0.000 0.746 11 E HN 0.501 nan 8.360 nan 0.000 0.450 12 A N 0.093 122.947 122.820 0.057 0.000 2.067 12 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 12 A C 1.721 179.425 177.584 0.200 0.000 1.156 12 A CA 0.552 52.675 52.037 0.144 0.000 0.683 12 A CB -0.232 18.879 19.000 0.184 0.000 0.808 12 A HN 0.262 nan 8.150 nan 0.000 0.455 13 F N 0.868 120.727 119.950 -0.151 0.000 2.656 13 F HA 0.020 4.547 4.527 -0.000 0.000 0.291 13 F C 2.506 178.348 175.800 0.069 0.000 1.122 13 F CA 0.800 58.752 58.000 -0.080 0.000 1.427 13 F CB -0.098 38.691 39.000 -0.352 0.000 1.125 13 F HN 0.296 nan 8.300 nan 0.000 0.583 14 S N 0.689 116.411 115.700 0.035 0.000 2.400 14 S HA -0.325 4.144 4.470 -0.002 0.000 0.234 14 S C 2.160 176.683 174.600 -0.129 0.000 1.049 14 S CA 1.340 59.517 58.200 -0.038 0.000 1.039 14 S CB -1.204 62.001 63.200 0.008 0.000 0.856 14 S HN 0.344 nan 8.310 nan 0.000 0.465 15 A N -0.515 122.147 122.820 -0.264 0.000 2.206 15 A HA 0.298 4.617 4.320 -0.002 0.000 0.211 15 A C 1.508 178.747 177.584 -0.575 0.000 1.158 15 A CA 0.600 52.387 52.037 -0.417 0.000 0.761 15 A CB -0.530 18.129 19.000 -0.568 0.000 0.801 15 A HN 0.718 nan 8.150 nan 0.000 0.473 16 Y N -1.577 118.496 120.300 -0.379 0.000 2.535 16 Y HA 0.453 5.003 4.550 0.000 0.000 0.264 16 Y C 1.448 176.851 175.900 -0.828 0.000 1.087 16 Y CA 0.126 57.923 58.100 -0.505 0.000 1.285 16 Y CB 0.438 38.499 38.460 -0.664 0.000 1.200 16 Y HN 0.372 nan 8.280 nan 0.000 0.514 17 G N -0.888 107.245 108.800 -1.112 0.000 2.360 17 G HA2 0.180 4.139 3.960 -0.002 0.000 0.276 17 G HA3 0.180 4.139 3.960 -0.002 0.000 0.276 17 G C -2.130 172.450 174.900 -0.534 0.000 1.256 17 G CA -0.911 43.416 45.100 -1.288 0.000 0.890 17 G HN -0.146 nan 8.290 nan 0.000 0.486 18 D N -0.050 120.292 120.400 -0.096 0.000 2.248 18 D HA 0.517 5.156 4.640 -0.002 0.000 0.246 18 D C -0.522 175.865 176.300 0.145 0.000 1.027 18 D CA -0.333 53.720 54.000 0.088 0.000 0.853 18 D CB 2.698 43.535 40.800 0.061 0.000 1.243 18 D HN 0.230 nan 8.370 nan 0.000 0.462 19 V N 2.391 122.344 119.914 0.064 0.000 2.370 19 V HA 0.265 4.383 4.120 -0.002 0.000 0.279 19 V C 0.454 176.506 176.094 -0.071 0.000 1.029 19 V CA -0.650 61.592 62.300 -0.097 0.000 0.870 19 V CB 1.044 32.768 31.823 -0.164 0.000 0.984 19 V HN 0.386 nan 8.190 nan 0.000 0.451 20 I N 6.728 127.253 120.570 -0.075 0.000 2.301 20 I HA 0.460 4.629 4.170 -0.002 0.000 0.292 20 I C 0.347 176.419 176.117 -0.074 0.000 1.046 20 I CA 0.289 61.558 61.300 -0.052 0.000 1.282 20 I CB 0.224 38.207 38.000 -0.028 0.000 1.409 20 I HN 0.863 nan 8.210 nan 0.000 0.484 21 E N 2.924 123.069 120.200 -0.092 0.000 2.432 21 E HA 0.285 4.633 4.350 -0.002 0.000 0.279 21 E C -0.512 175.976 176.600 -0.187 0.000 1.099 21 E CA -0.668 55.654 56.400 -0.131 0.000 0.859 21 E CB 1.355 30.981 29.700 -0.124 0.000 1.402 21 E HN 0.385 nan 8.360 nan 0.000 0.451 22 T N -2.651 111.728 114.554 -0.292 0.000 2.969 22 T HA 0.051 4.400 4.350 -0.002 0.000 0.250 22 T C 0.704 175.238 174.700 -0.277 0.000 1.021 22 T CA 0.138 61.926 62.100 -0.521 0.000 1.003 22 T CB 0.115 68.367 68.868 -1.026 0.000 1.040 22 T HN 0.334 nan 8.240 nan 0.000 0.492 23 Q N 2.513 122.208 119.800 -0.174 0.000 2.264 23 Q HA 0.017 4.355 4.340 -0.002 0.000 0.296 23 Q C 0.206 176.196 176.000 -0.017 0.000 1.103 23 Q CA 0.652 56.405 55.803 -0.083 0.000 0.967 23 Q CB -0.253 28.439 28.738 -0.077 0.000 1.090 23 Q HN 0.342 nan 8.270 nan 0.000 0.379 24 Q N 1.355 121.177 119.800 0.037 0.000 2.480 24 Q HA -0.265 4.073 4.340 -0.002 0.000 0.265 24 Q C -0.809 175.243 176.000 0.087 0.000 1.072 24 Q CA 1.090 56.933 55.803 0.067 0.000 1.018 24 Q CB -1.033 27.723 28.738 0.030 0.000 1.433 24 Q HN 0.610 nan 8.270 nan 0.000 0.513 25 R N 1.124 121.712 120.500 0.147 0.000 2.540 25 R HA 0.366 4.704 4.340 -0.002 0.000 0.287 25 R C 0.068 176.507 176.300 0.233 0.000 0.980 25 R CA -0.798 55.394 56.100 0.152 0.000 0.966 25 R CB 0.690 31.079 30.300 0.149 0.000 1.106 25 R HN -0.037 nan 8.270 nan 0.000 0.480 26 D N 2.438 122.863 120.400 0.041 0.000 2.399 26 D HA 0.214 4.853 4.640 -0.002 0.000 0.241 26 D C 0.077 176.301 176.300 -0.127 0.000 1.133 26 D CA 0.579 54.532 54.000 -0.079 0.000 0.890 26 D CB 0.354 41.068 40.800 -0.143 0.000 1.201 26 D HN 0.297 nan 8.370 nan 0.000 0.432 27 F N -0.843 118.861 119.950 -0.411 0.000 2.662 27 F HA 0.663 5.188 4.527 -0.002 0.000 0.312 27 F C -1.603 173.880 175.800 -0.529 0.000 1.113 27 F CA -1.430 56.191 58.000 -0.632 0.000 0.951 27 F CB 0.852 39.100 39.000 -1.253 0.000 1.344 27 F HN -0.033 nan 8.300 nan 0.000 0.462 28 F N 0.606 120.525 119.950 -0.051 0.000 2.443 28 F HA 0.459 4.984 4.527 -0.003 0.000 0.335 28 F C -0.127 175.679 175.800 0.009 0.000 1.104 28 F CA -0.997 56.945 58.000 -0.097 0.000 1.013 28 F CB 1.075 40.019 39.000 -0.093 0.000 1.136 28 F HN 0.492 nan 8.300 nan 0.000 0.470 29 H N 3.455 122.668 119.070 0.238 0.000 2.742 29 H HA 0.485 5.040 4.556 -0.002 0.000 0.302 29 H C 0.048 175.455 175.328 0.132 0.000 1.069 29 H CA 0.245 56.418 56.048 0.208 0.000 1.446 29 H CB 0.502 30.349 29.762 0.143 0.000 1.462 29 H HN 0.447 nan 8.280 nan 0.000 0.499 36 E N 2.836 123.028 120.200 -0.013 0.000 2.129 36 E HA 0.471 4.820 4.350 -0.002 0.000 0.268 36 E C -0.542 176.006 176.600 -0.086 0.000 0.900 36 E CA -0.750 55.563 56.400 -0.145 0.000 0.755 36 E CB 2.429 31.803 29.700 -0.543 0.000 1.117 36 E HN 0.495 nan 8.360 nan 0.000 0.410 37 R N 3.711 124.216 120.500 0.008 0.000 2.230 37 R HA 0.156 4.495 4.340 -0.002 0.000 0.337 37 R C -1.079 175.243 176.300 0.036 0.000 1.063 37 R CA -0.411 55.750 56.100 0.101 0.000 0.935 37 R CB 0.204 30.632 30.300 0.214 0.000 1.121 37 R HN 0.476 nan 8.270 nan 0.000 0.486 38 Y N 5.769 126.133 120.300 0.107 0.000 2.627 38 Y HA 0.071 4.619 4.550 -0.003 0.000 0.347 38 Y C 0.731 176.648 175.900 0.029 0.000 1.099 38 Y CA -0.430 57.703 58.100 0.055 0.000 1.408 38 Y CB -0.103 38.345 38.460 -0.021 0.000 1.247 38 Y HN 0.510 nan 8.280 nan 0.000 0.506 39 H N 0.659 119.736 119.070 0.012 0.000 2.547 39 H HA 0.142 4.696 4.556 -0.003 0.000 0.362 39 H C -0.071 175.280 175.328 0.038 0.000 1.181 39 H CA -0.699 55.373 56.048 0.041 0.000 1.376 39 H CB 0.777 30.576 29.762 0.061 0.000 1.488 39 H HN 0.572 nan 8.280 nan 0.000 0.583 40 D N 1.214 121.667 120.400 0.089 0.000 2.704 40 D HA -0.173 4.465 4.640 -0.002 0.000 0.232 40 D C 1.136 177.417 176.300 -0.031 0.000 1.183 40 D CA 0.671 54.691 54.000 0.034 0.000 0.647 40 D CB -1.364 39.478 40.800 0.070 0.000 1.013 40 D HN 0.608 nan 8.370 nan 0.000 0.415 41 L N -1.467 119.750 121.223 -0.011 0.000 2.341 41 L HA 0.218 4.557 4.340 -0.002 0.000 0.214 41 L C 1.206 178.081 176.870 0.008 0.000 1.115 41 L CA 1.091 55.922 54.840 -0.015 0.000 0.820 41 L CB -0.007 42.047 42.059 -0.008 0.000 0.944 41 L HN 0.338 nan 8.230 nan 0.000 0.452 42 A N 0.048 122.881 122.820 0.023 0.000 2.589 42 A HA 0.583 4.902 4.320 -0.002 0.000 0.296 42 A C -1.793 175.817 177.584 0.043 0.000 1.062 42 A CA -0.473 51.587 52.037 0.038 0.000 0.686 42 A CB 1.456 20.468 19.000 0.020 0.000 1.282 42 A HN -0.055 nan 8.150 nan 0.000 0.404 43 L N 2.603 123.862 121.223 0.060 0.000 2.276 43 L HA 0.650 4.989 4.340 -0.002 0.000 0.286 43 L C -0.907 175.986 176.870 0.039 0.000 1.024 43 L CA -0.305 54.562 54.840 0.045 0.000 0.826 43 L CB 1.400 43.481 42.059 0.038 0.000 1.211 43 L HN 0.462 nan 8.230 nan 0.000 0.422 44 V N 5.292 125.218 119.914 0.020 0.000 2.432 44 V HA 0.379 4.498 4.120 -0.002 0.000 0.271 44 V C -0.114 175.982 176.094 0.003 0.000 1.046 44 V CA -0.400 61.903 62.300 0.006 0.000 0.945 44 V CB 0.935 32.753 31.823 -0.010 0.000 0.992 44 V HN 0.748 nan 8.190 nan 0.000 0.471 45 E N 5.782 125.984 120.200 0.002 0.000 2.255 45 E HA 0.540 4.889 4.350 -0.002 0.000 0.256 45 E C -1.223 175.372 176.600 -0.008 0.000 0.887 45 E CA -0.386 56.011 56.400 -0.003 0.000 0.782 45 E CB 2.362 32.059 29.700 -0.005 0.000 1.214 45 E HN 0.554 nan 8.360 nan 0.000 0.417 46 I N 4.282 124.845 120.570 -0.013 0.000 2.410 46 I HA 0.229 4.397 4.170 -0.002 0.000 0.286 46 I C -0.618 175.492 176.117 -0.013 0.000 1.009 46 I CA -0.628 60.661 61.300 -0.017 0.000 1.111 46 I CB 0.944 38.927 38.000 -0.028 0.000 1.262 46 I HN 0.301 nan 8.210 nan 0.000 0.443 47 L N 4.463 125.680 121.223 -0.009 0.000 2.902 47 L HA 0.410 4.749 4.340 -0.002 0.000 0.229 47 L C 1.097 177.963 176.870 -0.006 0.000 1.324 47 L CA -0.024 54.812 54.840 -0.007 0.000 1.230 47 L CB 0.195 42.250 42.059 -0.006 0.000 2.134 47 L HN 0.753 nan 8.230 nan 0.000 0.567 48 E N 0.657 120.855 120.200 -0.004 0.000 2.476 48 E HA -0.245 4.103 4.350 -0.002 0.000 0.251 48 E C -0.491 176.108 176.600 -0.003 0.000 1.130 48 E CA 0.627 57.026 56.400 -0.002 0.000 0.736 48 E CB -0.448 29.252 29.700 -0.000 0.000 1.298 48 E HN 0.576 nan 8.360 nan 0.000 0.400 49 Q N -0.816 118.982 119.800 -0.004 0.000 2.408 49 Q HA -0.232 4.107 4.340 -0.002 0.000 0.290 49 Q C -0.662 175.335 176.000 -0.005 0.000 1.221 49 Q CA 1.990 57.790 55.803 -0.004 0.000 0.895 49 Q CB -1.131 27.605 28.738 -0.002 0.000 1.241 49 Q HN 0.522 nan 8.270 nan 0.000 0.494 50 D N -0.775 119.621 120.400 -0.008 0.000 2.277 50 D HA 0.294 4.933 4.640 -0.002 0.000 0.250 50 D C 0.515 176.807 176.300 -0.013 0.000 1.032 50 D CA -0.403 53.590 54.000 -0.011 0.000 0.947 50 D CB 1.146 41.938 40.800 -0.014 0.000 1.159 50 D HN 0.112 nan 8.370 nan 0.000 0.460 51 C N 0.275 119.566 119.300 -0.014 0.000 2.520 51 C HA 0.339 4.798 4.460 -0.002 0.000 0.376 51 C C 0.821 175.797 174.990 -0.023 0.000 1.268 51 C CA -0.276 58.733 59.018 -0.015 0.000 2.414 51 C CB 0.608 28.341 27.740 -0.012 0.000 2.521 51 C HN 0.426 nan 8.230 nan 0.000 0.618 52 T N 3.497 118.038 114.554 -0.022 0.000 2.781 52 T HA 0.494 4.843 4.350 -0.002 0.000 0.305 52 T C -0.425 174.259 174.700 -0.027 0.000 1.001 52 T CA 0.053 62.136 62.100 -0.029 0.000 0.950 52 T CB -0.027 68.826 68.868 -0.024 0.000 0.955 52 T HN 0.347 nan 8.240 nan 0.000 0.471 53 L N 3.856 125.059 121.223 -0.034 0.000 2.334 53 L HA 0.644 4.982 4.340 -0.002 0.000 0.273 53 L C -0.236 176.616 176.870 -0.031 0.000 1.013 53 L CA -1.079 53.745 54.840 -0.026 0.000 0.816 53 L CB 1.808 43.854 42.059 -0.022 0.000 1.278 53 L HN 0.479 nan 8.230 nan 0.000 0.431 54 I N 1.698 122.258 120.570 -0.018 0.000 2.359 54 I HA 0.435 4.603 4.170 -0.002 0.000 0.294 54 I C 0.043 176.160 176.117 0.000 0.000 0.987 54 I CA 0.054 61.346 61.300 -0.013 0.000 1.225 54 I CB 1.708 39.704 38.000 -0.007 0.000 1.366 54 I HN 0.724 nan 8.210 nan 0.000 0.466 55 S N 6.246 121.952 115.700 0.010 0.000 2.720 55 S HA 0.757 5.226 4.470 -0.002 0.000 0.287 55 S C -0.834 173.801 174.600 0.059 0.000 1.168 55 S CA -0.871 57.349 58.200 0.033 0.000 0.832 55 S CB 2.144 65.367 63.200 0.038 0.000 1.166 55 S HN 0.427 nan 8.310 nan 0.000 0.493 56 I N 1.402 122.016 120.570 0.074 0.000 2.499 56 I HA 0.396 4.564 4.170 -0.002 0.000 0.288 56 I C -1.111 175.081 176.117 0.124 0.000 1.048 56 I CA -0.624 60.734 61.300 0.097 0.000 1.062 56 I CB 1.986 40.020 38.000 0.057 0.000 1.238 56 I HN 0.572 nan 8.210 nan 0.000 0.426 57 N N 5.971 124.786 118.700 0.193 0.000 2.444 57 N HA 0.288 5.027 4.740 -0.002 0.000 0.262 57 N C -0.712 174.921 175.510 0.205 0.000 0.974 57 N CA -0.541 52.625 53.050 0.194 0.000 0.933 57 N CB 2.319 40.941 38.487 0.225 0.000 1.137 57 N HN 0.500 nan 8.380 nan 0.000 0.498 58 R N 2.076 122.654 120.500 0.130 0.000 2.205 58 R HA 0.472 4.811 4.340 -0.002 0.000 0.342 58 R C -0.863 175.508 176.300 0.120 0.000 1.058 58 R CA -0.433 55.725 56.100 0.097 0.000 0.904 58 R CB 0.260 30.592 30.300 0.053 0.000 1.089 58 R HN 0.509 nan 8.270 nan 0.000 0.471 59 A N 4.275 127.197 122.820 0.170 0.000 2.317 59 A HA 0.353 4.671 4.320 -0.002 0.000 0.327 59 A C -0.660 177.015 177.584 0.151 0.000 1.178 59 A CA -0.812 51.334 52.037 0.182 0.000 0.817 59 A CB 1.264 20.424 19.000 0.267 0.000 1.189 59 A HN 0.652 nan 8.150 nan 0.000 0.489 60 Q N 2.212 122.090 119.800 0.130 0.000 2.340 60 Q HA 0.311 4.650 4.340 -0.002 0.000 0.249 60 Q C -2.263 173.824 176.000 0.146 0.000 0.957 60 Q CA -1.781 54.084 55.803 0.105 0.000 0.882 60 Q CB 0.716 29.501 28.738 0.078 0.000 1.235 60 Q HN 0.556 nan 8.270 nan 0.000 0.439 61 P HA 0.173 nan 4.420 nan 0.000 0.275 61 P C -1.246 176.121 177.300 0.113 0.000 1.227 61 P CA -0.191 62.986 63.100 0.129 0.000 0.781 61 P CB 0.822 32.539 31.700 0.029 0.000 0.906 62 A N 3.416 126.344 122.820 0.180 0.000 2.303 62 A HA 0.510 4.829 4.320 -0.002 0.000 0.317 62 A C 0.156 177.737 177.584 -0.005 0.000 1.149 62 A CA -0.610 51.479 52.037 0.086 0.000 0.822 62 A CB -0.008 19.027 19.000 0.058 0.000 1.131 62 A HN 0.702 nan 8.150 nan 0.000 0.493 63 N N 1.435 120.106 118.700 -0.048 0.000 2.456 63 N HA 0.502 5.241 4.740 -0.002 0.000 0.296 63 N C -0.643 174.822 175.510 -0.076 0.000 1.102 63 N CA -0.779 52.213 53.050 -0.097 0.000 0.924 63 N CB 0.717 39.154 38.487 -0.084 0.000 1.186 63 N HN 0.314 nan 8.380 nan 0.000 0.492 64 L N 1.182 122.339 121.223 -0.110 0.000 2.461 64 L HA 0.344 4.683 4.340 -0.002 0.000 0.272 64 L C -1.462 175.391 176.870 -0.028 0.000 1.197 64 L CA -1.131 53.677 54.840 -0.053 0.000 0.836 64 L CB -0.832 41.172 42.059 -0.091 0.000 1.105 64 L HN 0.709 nan 8.230 nan 0.000 0.477 65 P HA 0.395 nan 4.420 nan 0.000 0.281 65 P C -1.052 176.276 177.300 0.047 0.000 1.249 65 P CA -0.616 62.516 63.100 0.053 0.000 0.810 65 P CB 1.479 33.210 31.700 0.050 0.000 1.008 66 L N 1.082 122.366 121.223 0.101 0.000 2.317 66 L HA 0.552 4.890 4.340 -0.002 0.000 0.281 66 L C 0.705 177.570 176.870 -0.009 0.000 1.024 66 L CA -0.349 54.508 54.840 0.028 0.000 0.810 66 L CB 1.809 43.913 42.059 0.075 0.000 1.240 66 L HN 0.445 nan 8.230 nan 0.000 0.427 67 T N 4.132 118.645 114.554 -0.067 0.000 2.912 67 T HA 0.735 5.083 4.350 -0.002 0.000 0.299 67 T C -0.840 173.788 174.700 -0.120 0.000 1.052 67 T CA -0.480 61.585 62.100 -0.058 0.000 0.996 67 T CB 1.271 70.140 68.868 0.001 0.000 1.070 67 T HN 0.518 nan 8.240 nan 0.000 0.465 68 I N 2.216 122.705 120.570 -0.136 0.000 2.828 68 I HA 0.754 4.923 4.170 -0.002 0.000 0.302 68 I C -0.302 175.777 176.117 -0.063 0.000 1.101 68 I CA -1.160 60.008 61.300 -0.220 0.000 1.031 68 I CB 2.360 40.119 38.000 -0.402 0.000 1.231 68 I HN 0.911 nan 8.210 nan 0.000 0.427 69 H N 0.907 119.987 119.070 0.017 0.000 3.297 69 H HA 0.491 5.046 4.556 -0.002 0.000 0.254 69 H C -0.729 174.604 175.328 0.009 0.000 1.192 69 H CA -0.214 55.834 56.048 0.000 0.000 1.058 69 H CB 0.059 29.817 29.762 -0.007 0.000 1.777 69 H HN 0.784 nan 8.280 nan 0.000 0.696 70 E N 0.697 120.863 120.200 -0.058 0.000 2.401 70 E HA 0.536 4.884 4.350 -0.002 0.000 0.280 70 E C -1.824 174.786 176.600 0.017 0.000 1.039 70 E CA -1.184 55.206 56.400 -0.017 0.000 0.814 70 E CB 1.877 31.574 29.700 -0.005 0.000 1.275 70 E HN 0.140 nan 8.360 nan 0.000 0.448 71 L N 0.751 121.971 121.223 -0.005 0.000 2.393 71 L HA 0.531 4.869 4.340 -0.002 0.000 0.260 71 L C -0.642 176.303 176.870 0.125 0.000 1.002 71 L CA -0.899 53.973 54.840 0.053 0.000 0.818 71 L CB 2.276 44.391 42.059 0.093 0.000 1.369 71 L HN 0.778 nan 8.230 nan 0.000 0.412 72 E N 1.457 121.634 120.200 -0.038 0.000 2.281 72 E HA 0.816 5.165 4.350 -0.002 0.000 0.262 72 E C -1.184 175.152 176.600 -0.439 0.000 0.933 72 E CA -1.111 55.193 56.400 -0.159 0.000 0.809 72 E CB 2.601 32.097 29.700 -0.339 0.000 1.242 72 E HN 0.606 nan 8.360 nan 0.000 0.418 73 R N 0.310 120.466 120.500 -0.574 0.000 2.707 73 R HA 0.411 4.749 4.340 -0.002 0.000 0.272 73 R C -1.243 174.695 176.300 -0.604 0.000 1.011 73 R CA -0.956 54.713 56.100 -0.719 0.000 0.893 73 R CB 1.256 30.874 30.300 -1.136 0.000 1.233 73 R HN 0.570 nan 8.270 nan 0.000 0.464 74 H N 2.080 121.088 119.070 -0.104 0.000 2.690 74 H HA 0.213 4.767 4.556 -0.003 0.000 0.280 74 H C -2.048 173.226 175.328 -0.090 0.000 1.138 74 H CA -2.231 53.784 56.048 -0.054 0.000 1.241 74 H CB 1.595 31.376 29.762 0.032 0.000 1.394 74 H HN 0.448 nan 8.280 nan 0.000 0.489 75 P HA -0.105 nan 4.420 nan 0.000 0.216 75 P C 0.942 178.233 177.300 -0.014 0.000 1.150 75 P CA 1.164 64.225 63.100 -0.065 0.000 0.837 75 P CB 0.464 32.122 31.700 -0.070 0.000 0.786 76 L N -2.224 119.008 121.223 0.014 0.000 3.017 76 L HA 0.503 4.842 4.340 -0.002 0.000 0.255 76 L C 0.728 177.606 176.870 0.014 0.000 1.247 76 L CA -0.528 54.318 54.840 0.010 0.000 1.038 76 L CB 0.196 42.258 42.059 0.004 0.000 1.380 76 L HN -0.032 nan 8.230 nan 0.000 0.548 77 G N -0.525 108.296 108.800 0.035 0.000 2.632 77 G HA2 0.417 4.376 3.960 -0.002 0.000 0.292 77 G HA3 0.417 4.376 3.960 -0.002 0.000 0.292 77 G C -0.693 174.235 174.900 0.047 0.000 1.465 77 G CA -0.361 44.750 45.100 0.018 0.000 0.824 77 G HN -0.076 nan 8.290 nan 0.000 0.509 78 T N -1.870 112.699 114.554 0.024 0.000 2.847 78 T HA 0.700 5.048 4.350 -0.002 0.000 0.279 78 T C -0.070 174.617 174.700 -0.021 0.000 0.984 78 T CA -0.492 61.639 62.100 0.051 0.000 0.988 78 T CB 2.028 70.924 68.868 0.047 0.000 1.040 78 T HN 0.729 nan 8.240 nan 0.000 0.528 79 Q N -0.081 119.719 119.800 -0.001 0.000 2.263 79 Q HA 0.574 4.913 4.340 -0.002 0.000 0.262 79 Q C -1.798 174.045 176.000 -0.262 0.000 0.984 79 Q CA -0.876 54.833 55.803 -0.157 0.000 0.813 79 Q CB 1.662 30.364 28.738 -0.060 0.000 1.299 79 Q HN 1.066 nan 8.270 nan 0.000 0.428 80 A N 3.880 126.454 122.820 -0.410 0.000 2.337 80 A HA 0.867 5.186 4.320 -0.002 0.000 0.329 80 A C -1.512 175.738 177.584 -0.556 0.000 1.146 80 A CA -0.427 51.389 52.037 -0.368 0.000 0.800 80 A CB 0.704 19.596 19.000 -0.181 0.000 1.220 80 A HN 0.676 nan 8.150 nan 0.000 0.472 81 F N 1.255 121.157 119.950 -0.079 0.000 2.536 81 F HA 0.577 5.103 4.527 -0.002 0.000 0.322 81 F C -0.663 175.134 175.800 -0.005 0.000 1.144 81 F CA -0.340 57.620 58.000 -0.066 0.000 0.924 81 F CB 2.192 41.045 39.000 -0.244 0.000 1.181 81 F HN 0.284 nan 8.300 nan 0.000 0.438 82 I N 5.601 126.308 120.570 0.228 0.000 2.468 82 I HA 0.367 4.535 4.170 -0.002 0.000 0.285 82 I C -2.204 173.947 176.117 0.057 0.000 1.039 82 I CA -2.126 59.253 61.300 0.132 0.000 1.074 82 I CB 1.613 39.650 38.000 0.061 0.000 1.228 82 I HN 0.244 nan 8.210 nan 0.000 0.436 86 G N 1.497 110.267 108.800 -0.050 0.000 2.179 86 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.257 86 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.257 86 G C -0.161 174.743 174.900 0.006 0.000 1.010 86 G CA 0.657 45.744 45.100 -0.021 0.000 0.736 86 G HN 0.328 nan 8.290 nan 0.000 0.513 87 E N -0.828 119.368 120.200 -0.005 0.000 2.373 87 E HA 0.518 4.866 4.350 -0.002 0.000 0.263 87 E C 0.657 177.359 176.600 0.171 0.000 1.073 87 E CA -0.455 55.977 56.400 0.054 0.000 0.894 87 E CB 1.435 31.121 29.700 -0.023 0.000 1.008 87 E HN 0.158 nan 8.360 nan 0.000 0.420 88 V N 3.566 123.608 119.914 0.214 0.000 2.567 88 V HA 0.472 4.590 4.120 -0.002 0.000 0.289 88 V C -0.351 175.925 176.094 0.304 0.000 1.049 88 V CA -0.148 62.250 62.300 0.165 0.000 0.969 88 V CB -0.076 31.777 31.823 0.049 0.000 0.995 88 V HN 0.622 nan 8.190 nan 0.000 0.471 89 F N 2.617 122.536 119.950 -0.051 0.000 2.685 89 F HA 0.895 5.420 4.527 -0.003 0.000 0.315 89 F C -1.124 174.578 175.800 -0.164 0.000 1.126 89 F CA -1.217 56.774 58.000 -0.014 0.000 0.950 89 F CB 1.688 40.784 39.000 0.160 0.000 1.360 89 F HN 0.172 nan 8.300 nan 0.000 0.469 90 V N 2.362 122.215 119.914 -0.100 0.000 2.555 90 V HA 0.737 4.856 4.120 -0.002 0.000 0.302 90 V C -0.494 175.518 176.094 -0.136 0.000 1.038 90 V CA -0.667 61.542 62.300 -0.151 0.000 0.887 90 V CB 1.539 33.469 31.823 0.178 0.000 0.991 90 V HN 0.916 nan 8.190 nan 0.000 0.434 91 V N 2.580 122.468 119.914 -0.042 0.000 2.823 91 V HA 0.894 5.013 4.120 -0.002 0.000 0.312 91 V C -0.847 175.367 176.094 0.201 0.000 1.072 91 V CA -0.738 61.649 62.300 0.144 0.000 0.937 91 V CB 2.032 33.967 31.823 0.186 0.000 1.013 91 V HN 0.504 nan 8.190 nan 0.000 0.430 92 V N 4.136 124.211 119.914 0.268 0.000 2.531 92 V HA 0.795 4.914 4.120 -0.002 0.000 0.301 92 V C -0.152 176.070 176.094 0.212 0.000 1.034 92 V CA -0.165 62.233 62.300 0.163 0.000 0.865 92 V CB 1.700 33.595 31.823 0.121 0.000 0.995 92 V HN 1.204 nan 8.190 nan 0.000 0.424 93 V N 1.456 121.432 119.914 0.104 0.000 3.040 93 V HA 1.108 5.227 4.120 -0.002 0.000 0.312 93 V C -0.320 175.792 176.094 0.029 0.000 1.115 93 V CA -0.846 61.508 62.300 0.089 0.000 0.998 93 V CB 1.840 33.656 31.823 -0.011 0.000 1.042 93 V HN 1.384 nan 8.190 nan 0.000 0.433 94 A N 2.237 125.207 122.820 0.249 0.000 2.589 94 A HA 0.840 5.159 4.320 -0.002 0.000 0.296 94 A C -1.131 176.759 177.584 0.509 0.000 1.062 94 A CA -0.705 51.528 52.037 0.327 0.000 0.686 94 A CB 1.461 20.561 19.000 0.167 0.000 1.282 94 A HN 0.976 nan 8.150 nan 0.000 0.404 95 L N 0.853 122.341 121.223 0.442 0.000 2.751 95 L HA 0.881 5.220 4.340 -0.002 0.000 0.241 95 L C 0.894 177.995 176.870 0.384 0.000 1.146 95 L CA -0.288 54.770 54.840 0.364 0.000 0.879 95 L CB 1.112 43.279 42.059 0.179 0.000 1.687 95 L HN 1.555 nan 8.230 nan 0.000 0.527 96 G N 0.215 109.190 108.800 0.292 0.000 3.400 96 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.679 96 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.679 96 G C -0.543 174.563 174.900 0.344 0.000 1.239 96 G CA -0.601 44.664 45.100 0.274 0.000 1.049 96 G HN 0.566 nan 8.290 nan 0.000 0.539 97 D N 0.907 121.427 120.400 0.200 0.000 2.117 97 D HA -0.015 4.624 4.640 -0.002 0.000 0.197 97 D C 1.590 178.011 176.300 0.201 0.000 0.987 97 D CA 1.659 55.754 54.000 0.158 0.000 0.829 97 D CB 0.322 41.176 40.800 0.091 0.000 0.961 97 D HN 0.531 nan 8.370 nan 0.000 0.460 98 D N -0.532 119.995 120.400 0.212 0.000 2.474 98 D HA 0.105 4.743 4.640 -0.002 0.000 0.213 98 D C 0.410 176.870 176.300 0.268 0.000 1.120 98 D CA 0.189 54.317 54.000 0.213 0.000 0.836 98 D CB 1.310 42.179 40.800 0.115 0.000 1.019 98 D HN 0.359 nan 8.370 nan 0.000 0.507 99 K N -0.407 120.131 120.400 0.229 0.000 2.685 99 K HA 0.419 4.737 4.320 -0.002 0.000 0.290 99 K C -3.361 173.042 176.600 -0.329 0.000 1.018 99 K CA -1.436 54.774 56.287 -0.128 0.000 0.860 99 K CB 1.121 33.530 32.500 -0.151 0.000 1.498 99 K HN -0.390 nan 8.250 nan 0.000 0.390 100 P HA -0.018 nan 4.420 nan 0.000 0.263 100 P C -1.115 176.061 177.300 -0.208 0.000 1.195 100 P CA 0.282 63.014 63.100 -0.614 0.000 0.762 100 P CB 0.324 31.631 31.700 -0.655 0.000 0.799 101 D N 4.002 124.374 120.400 -0.046 0.000 2.422 101 D HA 0.052 4.691 4.640 -0.002 0.000 0.227 101 D C 1.270 177.573 176.300 0.005 0.000 1.190 101 D CA -0.017 53.986 54.000 0.003 0.000 0.905 101 D CB 0.121 40.958 40.800 0.061 0.000 1.034 101 D HN 0.236 nan 8.370 nan 0.000 0.507 102 L N 2.483 123.688 121.223 -0.029 0.000 2.197 102 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 102 L C 2.298 179.168 176.870 0.000 0.000 1.095 102 L CA 1.447 56.272 54.840 -0.026 0.000 0.764 102 L CB -0.671 41.364 42.059 -0.040 0.000 0.897 102 L HN 0.399 nan 8.230 nan 0.000 0.436 103 S N -1.623 114.086 115.700 0.015 0.000 2.507 103 S HA -0.111 4.358 4.470 -0.002 0.000 0.235 103 S C 1.694 176.330 174.600 0.060 0.000 0.988 103 S CA 1.108 59.324 58.200 0.027 0.000 0.944 103 S CB -0.534 62.681 63.200 0.025 0.000 0.762 103 S HN 0.599 nan 8.310 nan 0.000 0.526 104 T N -1.225 113.385 114.554 0.094 0.000 3.054 104 T HA 0.380 4.728 4.350 -0.002 0.000 0.255 104 T C 0.250 175.068 174.700 0.197 0.000 1.035 104 T CA -0.564 61.653 62.100 0.194 0.000 0.941 104 T CB -0.370 68.647 68.868 0.248 0.000 1.026 104 T HN 0.264 nan 8.240 nan 0.000 0.533 105 L N 2.901 124.167 121.223 0.072 0.000 2.462 105 L HA 0.456 4.795 4.340 -0.002 0.000 0.272 105 L C -0.081 176.736 176.870 -0.089 0.000 1.166 105 L CA 0.270 55.107 54.840 -0.005 0.000 0.880 105 L CB -0.148 41.890 42.059 -0.036 0.000 1.142 105 L HN 0.209 nan 8.230 nan 0.000 0.473 106 R N 3.738 124.120 120.500 -0.197 0.000 2.774 106 R HA 0.886 5.225 4.340 -0.002 0.000 0.272 106 R C -1.489 174.523 176.300 -0.481 0.000 1.000 106 R CA -0.820 55.047 56.100 -0.387 0.000 0.906 106 R CB 1.840 31.848 30.300 -0.487 0.000 1.227 106 R HN 0.717 nan 8.270 nan 0.000 0.468 107 A N 1.720 124.133 122.820 -0.678 0.000 2.386 107 A HA 0.843 5.161 4.320 -0.002 0.000 0.311 107 A C -1.481 175.631 177.584 -0.787 0.000 1.068 107 A CA -0.483 51.241 52.037 -0.522 0.000 0.743 107 A CB 0.856 19.645 19.000 -0.351 0.000 1.258 107 A HN 0.479 nan 8.150 nan 0.000 0.429 108 F N 0.626 120.481 119.950 -0.158 0.000 2.588 108 F HA 0.645 5.171 4.527 -0.003 0.000 0.310 108 F C -0.222 175.406 175.800 -0.286 0.000 1.082 108 F CA -0.637 57.236 58.000 -0.212 0.000 0.929 108 F CB 2.205 41.069 39.000 -0.226 0.000 1.254 108 F HN 0.542 nan 8.300 nan 0.000 0.455 109 I N 2.105 122.616 120.570 -0.098 0.000 2.433 109 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 109 I C 0.055 175.989 176.117 -0.306 0.000 1.001 109 I CA -0.276 60.862 61.300 -0.270 0.000 1.119 109 I CB 1.558 39.390 38.000 -0.279 0.000 1.289 109 I HN 0.798 nan 8.210 nan 0.000 0.438 110 T N 2.539 116.818 114.554 -0.459 0.000 2.754 110 T HA 0.189 4.537 4.350 -0.002 0.000 0.286 110 T C 0.699 175.256 174.700 -0.239 0.000 0.997 110 T CA -0.261 61.594 62.100 -0.408 0.000 0.982 110 T CB 0.681 69.209 68.868 -0.567 0.000 1.027 110 T HN 0.742 nan 8.240 nan 0.000 0.529 111 N N -1.111 117.487 118.700 -0.169 0.000 2.230 111 N HA 0.282 5.020 4.740 -0.002 0.000 0.202 111 N C 1.366 176.844 175.510 -0.054 0.000 1.119 111 N CA 0.298 53.289 53.050 -0.098 0.000 0.851 111 N CB 0.025 38.460 38.487 -0.087 0.000 0.990 111 N HN 1.228 nan 8.380 nan 0.000 0.497 112 G N 0.102 108.882 108.800 -0.035 0.000 2.217 112 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.246 112 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.246 112 G C 0.344 175.244 174.900 0.001 0.000 0.990 112 G CA 0.253 45.361 45.100 0.014 0.000 0.627 112 G HN 0.376 nan 8.290 nan 0.000 0.522 113 E N 0.504 120.686 120.200 -0.030 0.000 2.624 113 E HA 0.202 4.551 4.350 -0.002 0.000 0.210 113 E C 0.607 177.175 176.600 -0.053 0.000 0.997 113 E CA 0.243 56.615 56.400 -0.048 0.000 0.999 113 E CB 0.580 30.236 29.700 -0.073 0.000 1.040 113 E HN 0.757 nan 8.360 nan 0.000 0.469 114 Q N -0.368 119.417 119.800 -0.026 0.000 2.413 114 Q HA 0.693 5.032 4.340 -0.002 0.000 0.276 114 Q C -0.084 175.976 176.000 0.101 0.000 1.099 114 Q CA -0.847 54.933 55.803 -0.037 0.000 0.814 114 Q CB 2.463 31.111 28.738 -0.149 0.000 1.379 114 Q HN 0.089 nan 8.270 nan 0.000 0.436 115 G N -0.067 108.771 108.800 0.064 0.000 2.714 115 G HA2 0.760 4.719 3.960 -0.002 0.000 0.292 115 G HA3 0.760 4.719 3.960 -0.002 0.000 0.292 115 G C -1.072 173.849 174.900 0.036 0.000 1.308 115 G CA -0.673 44.529 45.100 0.171 0.000 0.964 115 G HN 0.530 nan 8.290 nan 0.000 0.484 116 V N -2.002 117.938 119.914 0.043 0.000 3.078 116 V HA 0.751 4.870 4.120 -0.002 0.000 0.311 116 V C -0.860 175.126 176.094 -0.179 0.000 1.138 116 V CA -1.250 60.957 62.300 -0.154 0.000 1.007 116 V CB 2.044 33.648 31.823 -0.365 0.000 1.045 116 V HN 0.820 nan 8.190 nan 0.000 0.432 117 N N 1.456 120.065 118.700 -0.151 0.000 2.504 117 N HA 0.421 5.160 4.740 -0.002 0.000 0.280 117 N C -1.834 173.595 175.510 -0.134 0.000 1.052 117 N CA -0.427 52.531 53.050 -0.154 0.000 0.887 117 N CB 1.540 40.001 38.487 -0.043 0.000 1.323 117 N HN 0.771 nan 8.380 nan 0.000 0.509 118 Y N 2.177 122.481 120.300 0.007 0.000 2.377 118 Y HA 0.147 4.695 4.550 -0.003 0.000 0.330 118 Y C 1.088 176.988 175.900 0.001 0.000 1.108 118 Y CA -0.051 58.018 58.100 -0.051 0.000 1.308 118 Y CB 0.159 38.508 38.460 -0.185 0.000 1.216 118 Y HN 0.386 nan 8.280 nan 0.000 0.518 119 H N 2.144 121.290 119.070 0.126 0.000 2.836 119 H HA 0.137 4.693 4.556 0.000 0.000 0.368 119 H C 0.335 175.701 175.328 0.063 0.000 1.164 119 H CA -0.858 55.222 56.048 0.054 0.000 1.425 119 H CB 0.649 30.413 29.762 0.003 0.000 1.414 119 H HN 0.612 nan 8.280 nan 0.000 0.614 120 R N 1.536 122.133 120.500 0.162 0.000 2.698 120 R HA -0.078 4.260 4.340 -0.002 0.000 0.266 120 R C 0.164 176.486 176.300 0.037 0.000 1.026 120 R CA 0.146 56.298 56.100 0.086 0.000 1.102 120 R CB 0.107 30.428 30.300 0.036 0.000 0.978 120 R HN 0.865 nan 8.270 nan 0.000 0.436 121 N N -0.537 118.145 118.700 -0.029 0.000 2.863 121 N HA -0.170 4.569 4.740 -0.002 0.000 0.245 121 N C -1.164 174.200 175.510 -0.243 0.000 1.001 121 N CA 1.235 54.186 53.050 -0.166 0.000 0.901 121 N CB -0.551 37.868 38.487 -0.114 0.000 1.124 121 N HN 0.414 nan 8.380 nan 0.000 0.582 122 V N 0.809 120.675 119.914 -0.079 0.000 2.498 122 V HA 0.282 4.400 4.120 -0.002 0.000 0.279 122 V C 0.558 176.651 176.094 -0.001 0.000 1.048 122 V CA -0.423 61.884 62.300 0.012 0.000 0.967 122 V CB 0.438 32.362 31.823 0.169 0.000 0.988 122 V HN 0.178 nan 8.190 nan 0.000 0.473 123 W N 5.379 126.752 121.300 0.122 0.000 2.238 123 W HA 0.504 5.162 4.660 -0.003 0.000 0.321 123 W C 0.535 177.095 176.519 0.069 0.000 1.293 123 W CA 0.071 57.437 57.345 0.036 0.000 1.204 123 W CB 0.296 29.762 29.460 0.010 0.000 1.167 123 W HN 0.745 nan 8.180 nan 0.000 0.553 124 H N -0.504 118.593 119.070 0.045 0.000 2.990 124 H HA 0.308 4.862 4.556 -0.003 0.000 0.336 124 H C -1.750 173.597 175.328 0.032 0.000 1.306 124 H CA -1.082 54.922 56.048 -0.075 0.000 1.118 124 H CB 0.992 30.387 29.762 -0.612 0.000 1.856 124 H HN 0.538 nan 8.280 nan 0.000 0.538 125 H N 0.945 120.066 119.070 0.085 0.000 2.487 125 H HA 0.372 4.926 4.556 -0.002 0.000 0.333 125 H C -2.335 173.061 175.328 0.113 0.000 1.114 125 H CA -1.352 54.739 56.048 0.072 0.000 1.310 125 H CB 1.018 30.881 29.762 0.169 0.000 1.462 125 H HN 0.343 nan 8.280 nan 0.000 0.516 126 P HA -0.102 nan 4.420 nan 0.000 0.266 126 P C -0.404 176.933 177.300 0.062 0.000 1.186 126 P CA 0.068 63.060 63.100 -0.179 0.000 0.767 126 P CB 0.402 31.922 31.700 -0.299 0.000 0.820 127 L N 4.676 125.874 121.223 -0.041 0.000 2.525 127 L HA 0.301 4.639 4.340 -0.002 0.000 0.278 127 L C -0.639 176.255 176.870 0.040 0.000 1.218 127 L CA 0.267 54.958 54.840 -0.249 0.000 0.878 127 L CB -0.556 41.148 42.059 -0.592 0.000 1.127 127 L HN 0.355 nan 8.230 nan 0.000 0.492 128 F N 3.273 123.162 119.950 -0.100 0.000 2.678 128 F HA 0.815 5.341 4.527 -0.002 0.000 0.308 128 F C -0.801 175.098 175.800 0.165 0.000 1.118 128 F CA -0.610 57.429 58.000 0.064 0.000 0.959 128 F CB 0.500 39.584 39.000 0.140 0.000 1.305 128 F HN 0.617 nan 8.300 nan 0.000 0.443 129 A N 2.282 125.342 122.820 0.400 0.000 2.256 129 A HA 0.694 5.013 4.320 -0.002 0.000 0.318 129 A C -1.795 176.097 177.584 0.512 0.000 1.103 129 A CA -0.585 51.696 52.037 0.407 0.000 0.860 129 A CB 1.167 20.357 19.000 0.317 0.000 1.182 129 A HN 1.090 nan 8.150 nan 0.000 0.501 130 W N 0.686 122.123 121.300 0.229 0.000 2.619 130 W HA 0.392 5.051 4.660 -0.001 0.000 0.327 130 W C -0.316 176.261 176.519 0.095 0.000 1.027 130 W CA -0.254 57.202 57.345 0.184 0.000 1.233 130 W CB 1.156 30.728 29.460 0.188 0.000 1.370 130 W HN 1.042 nan 8.180 nan 0.000 0.453 131 Q N 1.884 121.410 119.800 -0.457 0.000 2.177 131 Q HA -0.308 4.031 4.340 -0.002 0.000 0.174 131 Q C -0.177 175.730 176.000 -0.155 0.000 0.609 131 Q CA 2.221 57.763 55.803 -0.435 0.000 1.453 131 Q CB -0.704 27.696 28.738 -0.563 0.000 1.591 131 Q HN 0.760 nan 8.270 nan 0.000 0.818 132 R N -2.292 118.184 120.500 -0.040 0.000 2.687 132 R HA 0.539 4.877 4.340 -0.002 0.000 0.265 132 R C -0.856 175.453 176.300 0.015 0.000 1.048 132 R CA -0.893 55.198 56.100 -0.016 0.000 0.884 132 R CB 0.898 31.188 30.300 -0.018 0.000 1.258 132 R HN -0.088 nan 8.270 nan 0.000 0.469 133 V N 1.945 121.861 119.914 0.003 0.000 2.557 133 V HA 0.129 4.248 4.120 -0.002 0.000 0.301 133 V C -0.053 176.018 176.094 -0.039 0.000 1.026 133 V CA 0.650 62.954 62.300 0.007 0.000 1.137 133 V CB 0.755 32.578 31.823 0.001 0.000 0.917 133 V HN 0.792 nan 8.190 nan 0.000 0.484 134 T N 3.982 118.496 114.554 -0.067 0.000 2.861 134 T HA 0.354 4.702 4.350 -0.002 0.000 0.287 134 T C -0.783 173.715 174.700 -0.336 0.000 1.003 134 T CA -0.619 61.319 62.100 -0.271 0.000 0.977 134 T CB 1.427 70.002 68.868 -0.487 0.000 0.996 134 T HN 0.635 nan 8.240 nan 0.000 0.448 135 D N 2.021 122.208 120.400 -0.355 0.000 2.274 135 D HA 0.398 5.037 4.640 -0.002 0.000 0.239 135 D C -0.811 175.266 176.300 -0.372 0.000 1.104 135 D CA -0.161 53.705 54.000 -0.224 0.000 0.840 135 D CB 0.531 41.261 40.800 -0.116 0.000 1.100 135 D HN 0.321 nan 8.370 nan 0.000 0.477 136 F N 1.927 121.844 119.950 -0.055 0.000 2.411 136 F HA 0.237 4.763 4.527 -0.002 0.000 0.352 136 F C 0.361 176.184 175.800 0.038 0.000 1.123 136 F CA -1.181 56.791 58.000 -0.047 0.000 1.044 136 F CB 1.063 40.025 39.000 -0.062 0.000 1.135 136 F HN 0.115 nan 8.300 nan 0.000 0.461 137 L N 4.078 125.397 121.223 0.161 0.000 2.418 137 L HA 0.321 4.660 4.340 -0.002 0.000 0.274 137 L C -0.054 176.893 176.870 0.129 0.000 1.135 137 L CA 0.714 55.616 54.840 0.103 0.000 0.870 137 L CB 0.123 42.208 42.059 0.044 0.000 1.154 137 L HN 0.576 nan 8.230 nan 0.000 0.462 138 T N 6.436 121.040 114.554 0.083 0.000 2.829 138 T HA 0.663 5.012 4.350 -0.002 0.000 0.280 138 T C -0.580 174.059 174.700 -0.101 0.000 0.999 138 T CA -0.146 61.934 62.100 -0.034 0.000 0.983 138 T CB 1.065 69.962 68.868 0.048 0.000 0.968 138 T HN 0.340 nan 8.240 nan 0.000 0.446 139 I N 4.434 124.889 120.570 -0.191 0.000 2.439 139 I HA 0.496 4.665 4.170 -0.002 0.000 0.283 139 I C -0.519 175.487 176.117 -0.186 0.000 1.023 139 I CA -0.442 60.774 61.300 -0.141 0.000 1.100 139 I CB 1.512 39.452 38.000 -0.099 0.000 1.238 139 I HN 0.737 nan 8.210 nan 0.000 0.445 140 D N 3.613 123.920 120.400 -0.154 0.000 2.970 140 D HA 0.480 5.118 4.640 -0.002 0.000 0.344 140 D C -0.324 175.903 176.300 -0.121 0.000 1.365 140 D CA -1.065 52.832 54.000 -0.172 0.000 0.910 140 D CB 0.561 41.200 40.800 -0.269 0.000 1.445 140 D HN 0.221 nan 8.370 nan 0.000 0.532 141 R N -0.467 119.955 120.500 -0.130 0.000 2.574 141 R HA 0.846 5.185 4.340 -0.002 0.000 0.266 141 R C 0.652 176.914 176.300 -0.063 0.000 1.157 141 R CA -0.080 55.971 56.100 -0.080 0.000 1.187 141 R CB -0.062 30.196 30.300 -0.069 0.000 1.179 141 R HN 0.869 nan 8.270 nan 0.000 0.600 146 N N 2.584 121.326 118.700 0.069 0.000 3.040 146 N HA 0.266 5.005 4.740 -0.002 0.000 0.305 146 N C -0.282 175.276 175.510 0.081 0.000 1.611 146 N CA -0.229 52.857 53.050 0.059 0.000 1.049 146 N CB 0.187 38.700 38.487 0.043 0.000 1.342 146 N HN 0.497 nan 8.380 nan 0.000 0.497 147 C N -1.288 118.053 119.300 0.069 0.000 2.667 147 C HA 0.583 5.042 4.460 -0.002 0.000 0.323 147 C C -0.168 174.800 174.990 -0.037 0.000 1.214 147 C CA -1.026 57.997 59.018 0.009 0.000 1.721 147 C CB 1.800 29.511 27.740 -0.049 0.000 2.275 147 C HN 0.256 nan 8.230 nan 0.000 0.491 148 D N 1.317 121.661 120.400 -0.094 0.000 2.256 148 D HA 0.509 5.148 4.640 -0.002 0.000 0.250 148 D C -0.459 175.887 176.300 0.077 0.000 1.093 148 D CA 0.129 54.124 54.000 -0.009 0.000 0.882 148 D CB 1.884 42.668 40.800 -0.026 0.000 1.185 148 D HN 0.525 nan 8.370 nan 0.000 0.437 149 V N 2.005 121.997 119.914 0.130 0.000 2.487 149 V HA 0.366 4.485 4.120 -0.002 0.000 0.298 149 V C -0.106 176.073 176.094 0.142 0.000 1.028 149 V CA -0.675 61.704 62.300 0.131 0.000 0.860 149 V CB 1.758 33.610 31.823 0.049 0.000 0.991 149 V HN 0.439 nan 8.190 nan 0.000 0.427 150 E N 3.331 123.595 120.200 0.106 0.000 2.292 150 E HA 0.623 4.972 4.350 -0.002 0.000 0.272 150 E C -0.408 176.134 176.600 -0.098 0.000 0.881 150 E CA -0.416 55.951 56.400 -0.055 0.000 0.754 150 E CB 2.204 31.730 29.700 -0.291 0.000 1.201 150 E HN 0.747 nan 8.360 nan 0.000 0.425 151 S N 4.073 119.738 115.700 -0.059 0.000 2.632 151 S HA 0.762 5.231 4.470 -0.002 0.000 0.271 151 S C 0.529 175.085 174.600 -0.073 0.000 1.260 151 S CA -0.664 57.524 58.200 -0.019 0.000 1.010 151 S CB 0.330 63.551 63.200 0.035 0.000 0.965 151 S HN 0.612 nan 8.310 nan 0.000 0.534 152 I N -3.143 117.404 120.570 -0.038 0.000 3.074 152 I HA 0.662 4.831 4.170 -0.002 0.000 0.310 152 I C -3.224 172.884 176.117 -0.015 0.000 1.153 152 I CA -3.370 57.891 61.300 -0.064 0.000 0.993 152 I CB 1.398 39.340 38.000 -0.095 0.000 1.237 152 I HN 0.309 nan 8.210 nan 0.000 0.443 153 P HA 0.026 nan 4.420 nan 0.000 0.266 153 P C -0.687 176.615 177.300 0.003 0.000 1.195 153 P CA 0.017 63.107 63.100 -0.016 0.000 0.768 153 P CB 0.418 32.100 31.700 -0.029 0.000 0.838 154 E N 2.701 122.911 120.200 0.017 0.000 2.608 154 E HA -0.105 4.244 4.350 -0.002 0.000 0.259 154 E C -0.515 176.084 176.600 -0.002 0.000 0.951 154 E CA 0.221 56.640 56.400 0.033 0.000 0.945 154 E CB 0.245 29.958 29.700 0.021 0.000 0.916 154 E HN 0.261 nan 8.360 nan 0.000 0.477 155 Q N 3.475 123.267 119.800 -0.013 0.000 2.316 155 Q HA 0.265 4.603 4.340 -0.002 0.000 0.264 155 Q C -0.999 174.974 176.000 -0.045 0.000 0.987 155 Q CA -0.411 55.365 55.803 -0.044 0.000 0.852 155 Q CB 1.806 30.502 28.738 -0.070 0.000 1.287 155 Q HN 0.547 nan 8.270 nan 0.000 0.448 156 E N 2.334 122.508 120.200 -0.043 0.000 2.055 156 E HA 0.274 4.622 4.350 -0.002 0.000 0.274 156 E C -0.626 175.942 176.600 -0.053 0.000 0.949 156 E CA -0.610 55.772 56.400 -0.029 0.000 0.775 156 E CB 0.902 30.594 29.700 -0.015 0.000 1.097 156 E HN 0.223 nan 8.360 nan 0.000 0.404 157 L N 3.011 124.203 121.223 -0.052 0.000 2.410 157 L HA 0.071 4.410 4.340 -0.002 0.000 0.273 157 L C -0.406 176.393 176.870 -0.118 0.000 1.152 157 L CA 0.175 54.932 54.840 -0.139 0.000 0.855 157 L CB 0.477 42.459 42.059 -0.128 0.000 1.129 157 L HN 0.657 nan 8.230 nan 0.000 0.463 158 C N 3.724 122.874 119.300 -0.251 0.000 2.345 158 C HA 0.383 4.842 4.460 -0.002 0.000 0.323 158 C C 1.063 175.889 174.990 -0.274 0.000 1.276 158 C CA -0.581 58.362 59.018 -0.125 0.000 1.543 158 C CB 0.431 28.127 27.740 -0.073 0.000 2.211 158 C HN 0.756 nan 8.230 nan 0.000 0.493 159 F N 1.213 121.178 119.950 0.025 0.000 2.717 159 F HA 0.297 4.823 4.527 -0.002 0.000 0.295 159 F C 1.633 177.446 175.800 0.021 0.000 1.117 159 F CA 0.197 58.213 58.000 0.026 0.000 1.361 159 F CB -0.279 38.777 39.000 0.093 0.000 1.112 159 F HN 0.647 nan 8.300 nan 0.000 0.594 160 A N 1.256 124.182 122.820 0.177 0.000 2.340 160 A HA 0.585 4.903 4.320 -0.002 0.000 0.268 160 A C 0.099 177.712 177.584 0.050 0.000 1.100 160 A CA -0.236 51.864 52.037 0.106 0.000 0.803 160 A CB 0.366 19.420 19.000 0.089 0.000 1.043 160 A HN 0.198 nan 8.150 nan 0.000 0.488 161 L N 0.000 121.247 121.223 0.039 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.851 54.840 0.018 0.000 0.813 161 L CB 0.000 42.063 42.059 0.007 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502