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 2ej8_1_A DATA FIRST_RESID 8 DATA SEQUENCE ETEDSILHQL FIVRFLGSME VKSDDHPDVV YETMRQILAA RAIHNIFRMT DATA SEQUENCE ESHLLVTCDC LKLIDPQTQV TRLTFPLPCV VLYATHQENK RLFGFVLRTS DATA SEQUENCE SXXXXXXLSS VCYIFESNNE GEKICDSVGL AKQIALHAE 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.640 176.600 0.066 0.000 1.382 8 E CA 0.000 56.426 56.400 0.044 0.000 0.976 8 E CB 0.000 29.761 29.700 0.102 0.000 0.812 9 T N 0.366 115.006 114.554 0.143 0.000 3.571 9 T HA 0.098 4.495 4.350 0.079 0.000 0.292 9 T C 0.851 175.586 174.700 0.058 0.000 0.994 9 T CA 0.016 62.188 62.100 0.119 0.000 0.996 9 T CB 0.362 69.361 68.868 0.218 0.000 1.185 9 T HN 0.335 nan 8.240 nan 0.000 0.482 10 E N 2.004 122.223 120.200 0.032 0.000 2.095 10 E HA -0.242 4.155 4.350 0.079 0.000 0.212 10 E C 0.332 176.935 176.600 0.004 0.000 1.044 10 E CA 1.786 58.190 56.400 0.006 0.000 0.857 10 E CB -0.612 29.090 29.700 0.003 0.000 0.764 10 E HN 0.604 nan 8.360 nan 0.000 0.462 11 D N 0.529 120.935 120.400 0.009 0.000 2.755 11 D HA 0.193 4.880 4.640 0.079 0.000 0.257 11 D C -0.577 175.728 176.300 0.009 0.000 1.291 11 D CA 0.023 54.027 54.000 0.005 0.000 0.836 11 D CB 0.535 41.337 40.800 0.004 0.000 1.059 11 D HN 0.036 nan 8.370 nan 0.000 0.486 12 S N 0.666 116.376 115.700 0.016 0.000 2.594 12 S HA 0.237 4.754 4.470 0.079 0.000 0.296 12 S C 0.761 175.372 174.600 0.019 0.000 1.124 12 S CA -0.650 57.560 58.200 0.017 0.000 1.011 12 S CB 1.482 64.696 63.200 0.022 0.000 1.016 12 S HN 0.010 nan 8.310 nan 0.000 0.485 13 I N 5.493 126.067 120.570 0.007 0.000 2.208 13 I HA 0.078 4.295 4.170 0.079 0.000 0.245 13 I C 0.357 176.482 176.117 0.014 0.000 1.097 13 I CA 1.506 62.807 61.300 0.002 0.000 1.363 13 I CB -0.078 37.916 38.000 -0.010 0.000 1.051 13 I HN 0.677 nan 8.210 nan 0.000 0.413 14 L N 1.630 122.861 121.223 0.013 0.000 2.367 14 L HA 0.167 4.554 4.340 0.079 0.000 0.275 14 L C -0.129 176.776 176.870 0.059 0.000 1.129 14 L CA 0.041 54.891 54.840 0.015 0.000 0.839 14 L CB 0.347 42.398 42.059 -0.014 0.000 1.133 14 L HN 0.284 nan 8.230 nan 0.000 0.453 15 H N 3.984 123.017 119.070 -0.062 0.000 2.733 15 H HA 0.205 4.809 4.556 0.079 0.000 0.230 15 H C -1.320 173.938 175.328 -0.115 0.000 1.402 15 H CA -0.421 55.583 56.048 -0.073 0.000 1.464 15 H CB 0.632 30.356 29.762 -0.063 0.000 1.877 15 H HN 0.651 nan 8.280 nan 0.000 0.593 16 Q N 3.997 123.690 119.800 -0.177 0.000 2.347 16 Q HA 0.397 4.785 4.340 0.079 0.000 0.262 16 Q C -0.435 175.298 176.000 -0.445 0.000 0.980 16 Q CA -0.818 54.818 55.803 -0.278 0.000 0.867 16 Q CB 2.861 31.482 28.738 -0.194 0.000 1.242 16 Q HN 0.441 nan 8.270 nan 0.000 0.453 17 L N 3.239 124.140 121.223 -0.536 0.000 2.309 17 L HA 0.568 4.956 4.340 0.079 0.000 0.282 17 L C -0.936 175.507 176.870 -0.712 0.000 1.036 17 L CA -0.505 54.063 54.840 -0.454 0.000 0.806 17 L CB 0.749 42.632 42.059 -0.293 0.000 1.220 17 L HN 0.508 nan 8.230 nan 0.000 0.429 18 F N 2.696 122.535 119.950 -0.186 0.000 2.565 18 F HA 0.482 5.057 4.527 0.081 0.000 0.313 18 F C 0.065 175.790 175.800 -0.123 0.000 1.091 18 F CA -0.613 57.290 58.000 -0.162 0.000 0.915 18 F CB 1.653 40.547 39.000 -0.175 0.000 1.208 18 F HN 0.168 nan 8.300 nan 0.000 0.453 19 I N 4.215 124.838 120.570 0.090 0.000 2.471 19 I HA 0.380 4.597 4.170 0.079 0.000 0.286 19 I C -0.308 175.918 176.117 0.182 0.000 1.079 19 I CA -0.418 60.966 61.300 0.139 0.000 1.398 19 I CB 0.502 38.571 38.000 0.114 0.000 1.403 19 I HN 0.397 nan 8.210 nan 0.000 0.530 20 V N 3.709 123.754 119.914 0.219 0.000 3.102 20 V HA 0.677 4.844 4.120 0.079 0.000 0.312 20 V C -0.589 175.706 176.094 0.335 0.000 1.135 20 V CA -1.085 61.368 62.300 0.255 0.000 1.022 20 V CB 2.210 34.142 31.823 0.182 0.000 1.056 20 V HN 0.663 nan 8.190 nan 0.000 0.436 21 R N 1.839 122.571 120.500 0.386 0.000 2.409 21 R HA 0.508 4.895 4.340 0.079 0.000 0.313 21 R C -1.313 175.243 176.300 0.427 0.000 0.953 21 R CA -0.435 55.875 56.100 0.350 0.000 0.849 21 R CB 2.008 32.439 30.300 0.218 0.000 1.171 21 R HN 0.776 nan 8.270 nan 0.000 0.458 22 F N 4.017 124.118 119.950 0.252 0.000 2.543 22 F HA 0.086 4.659 4.527 0.077 0.000 0.375 22 F C 0.443 176.183 175.800 -0.101 0.000 1.075 22 F CA -0.058 57.908 58.000 -0.056 0.000 1.225 22 F CB 0.553 39.541 39.000 -0.019 0.000 1.099 22 F HN 0.522 nan 8.300 nan 0.000 0.561 23 L N 4.568 125.265 121.223 -0.878 0.000 2.425 23 L HA 0.444 4.831 4.340 0.079 0.000 0.215 23 L C 1.041 177.364 176.870 -0.911 0.000 1.065 23 L CA 0.451 54.902 54.840 -0.649 0.000 0.842 23 L CB -0.383 41.460 42.059 -0.359 0.000 1.033 23 L HN 0.838 nan 8.230 nan 0.000 0.474 24 G N -0.493 107.371 108.800 -1.560 0.000 2.336 24 G HA2 0.300 4.307 3.960 0.079 0.000 0.300 24 G HA3 0.300 4.307 3.960 0.079 0.000 0.300 24 G C -1.458 173.078 174.900 -0.606 0.000 1.375 24 G CA -0.066 44.421 45.100 -1.022 0.000 0.885 24 G HN 0.038 nan 8.290 nan 0.000 0.599 25 S N -1.135 114.427 115.700 -0.230 0.000 2.595 25 S HA 0.900 5.417 4.470 0.079 0.000 0.281 25 S C -0.622 173.835 174.600 -0.240 0.000 1.117 25 S CA -0.819 57.222 58.200 -0.265 0.000 0.873 25 S CB 2.209 65.190 63.200 -0.365 0.000 1.108 25 S HN 0.905 nan 8.310 nan 0.000 0.477 26 M N 1.285 120.723 119.600 -0.270 0.000 2.421 26 M HA 0.410 4.938 4.480 0.079 0.000 0.287 26 M C -0.824 175.365 176.300 -0.187 0.000 1.183 26 M CA -0.382 54.805 55.300 -0.188 0.000 0.916 26 M CB 2.572 35.083 32.600 -0.148 0.000 1.701 26 M HN 0.954 nan 8.290 nan 0.000 0.470 27 E N 2.187 122.308 120.200 -0.131 0.000 2.414 27 E HA 0.320 4.717 4.350 0.079 0.000 0.263 27 E C -1.181 175.368 176.600 -0.085 0.000 1.000 27 E CA -0.316 56.026 56.400 -0.097 0.000 0.914 27 E CB 0.793 30.455 29.700 -0.064 0.000 0.948 27 E HN 0.482 nan 8.360 nan 0.000 0.444 28 V N 1.020 120.889 119.914 -0.074 0.000 3.102 28 V HA 0.488 4.655 4.120 0.079 0.000 0.312 28 V C -0.590 175.476 176.094 -0.046 0.000 1.135 28 V CA -1.275 60.987 62.300 -0.062 0.000 1.022 28 V CB 1.589 33.368 31.823 -0.073 0.000 1.056 28 V HN 0.766 nan 8.190 nan 0.000 0.436 29 K N 0.906 121.280 120.400 -0.043 0.000 2.436 29 K HA 0.283 4.650 4.320 0.079 0.000 0.275 29 K C -0.096 176.472 176.600 -0.053 0.000 0.999 29 K CA 0.124 56.385 56.287 -0.043 0.000 0.980 29 K CB 0.452 32.926 32.500 -0.043 0.000 0.919 29 K HN 0.601 nan 8.250 nan 0.000 0.484 30 S N 3.144 118.814 115.700 -0.050 0.000 2.681 30 S HA 0.122 4.639 4.470 0.079 0.000 0.313 30 S C -0.746 173.800 174.600 -0.092 0.000 1.137 30 S CA -0.576 57.594 58.200 -0.051 0.000 1.045 30 S CB -0.089 63.094 63.200 -0.028 0.000 1.208 30 S HN 0.520 nan 8.310 nan 0.000 0.523 31 D N 0.865 121.185 120.400 -0.133 0.000 2.566 31 D HA 0.270 4.957 4.640 0.079 0.000 0.254 31 D C -0.541 175.632 176.300 -0.211 0.000 1.090 31 D CA -0.616 53.228 54.000 -0.260 0.000 1.034 31 D CB 1.196 41.727 40.800 -0.448 0.000 1.434 31 D HN 0.261 nan 8.370 nan 0.000 0.509 32 D N 0.003 120.240 120.400 -0.272 0.000 2.755 32 D HA 0.094 4.781 4.640 0.079 0.000 0.257 32 D C -0.409 175.938 176.300 0.077 0.000 1.291 32 D CA 0.024 53.981 54.000 -0.071 0.000 0.836 32 D CB 0.408 41.198 40.800 -0.017 0.000 1.059 32 D HN 0.253 nan 8.370 nan 0.000 0.486 33 H N 0.865 119.903 119.070 -0.054 0.000 2.551 33 H HA 0.149 4.704 4.556 -0.003 0.000 0.321 33 H C -1.436 173.825 175.328 -0.112 0.000 1.028 33 H CA -2.049 53.961 56.048 -0.063 0.000 1.215 33 H CB 2.131 31.867 29.762 -0.043 0.000 1.414 33 H HN -0.086 nan 8.280 nan 0.000 0.480 34 P HA -0.163 nan 4.420 nan 0.000 0.223 34 P C 0.901 177.976 177.300 -0.373 0.000 1.151 34 P CA 0.981 63.948 63.100 -0.221 0.000 0.787 34 P CB 0.222 31.797 31.700 -0.207 0.000 0.788 35 D N -0.107 120.225 120.400 -0.114 0.000 2.265 35 D HA -0.147 4.540 4.640 0.079 0.000 0.208 35 D C 1.612 177.877 176.300 -0.058 0.000 0.977 35 D CA 0.738 54.747 54.000 0.016 0.000 0.871 35 D CB -1.272 39.590 40.800 0.104 0.000 0.925 35 D HN 0.001 nan 8.370 nan 0.000 0.485 36 V N 0.297 120.158 119.914 -0.088 0.000 2.332 36 V HA -0.249 3.919 4.120 0.079 0.000 0.248 36 V C 2.658 178.666 176.094 -0.143 0.000 1.055 36 V CA 1.472 63.723 62.300 -0.081 0.000 1.038 36 V CB -0.402 31.378 31.823 -0.072 0.000 0.651 36 V HN 0.250 nan 8.190 nan 0.000 0.450 37 V N -0.969 118.776 119.914 -0.280 0.000 2.343 37 V HA -0.253 3.914 4.120 0.079 0.000 0.247 37 V C 2.262 178.246 176.094 -0.184 0.000 1.051 37 V CA 1.976 64.098 62.300 -0.297 0.000 1.036 37 V CB -0.839 30.726 31.823 -0.429 0.000 0.654 37 V HN 0.517 nan 8.190 nan 0.000 0.451 38 Y N 0.642 120.930 120.300 -0.019 0.000 2.224 38 Y HA -0.164 4.434 4.550 0.080 0.000 0.289 38 Y C 2.541 178.460 175.900 0.033 0.000 1.146 38 Y CA 1.365 59.477 58.100 0.021 0.000 1.182 38 Y CB -0.782 37.661 38.460 -0.028 0.000 0.983 38 Y HN 0.323 nan 8.280 nan 0.000 0.524 39 E N 0.052 120.329 120.200 0.130 0.000 2.106 39 E HA -0.127 4.270 4.350 0.079 0.000 0.192 39 E C 2.005 178.619 176.600 0.024 0.000 0.984 39 E CA 1.957 58.400 56.400 0.071 0.000 0.806 39 E CB -0.400 29.324 29.700 0.040 0.000 0.750 39 E HN 0.348 nan 8.360 nan 0.000 0.458 40 T N 0.550 115.095 114.554 -0.015 0.000 2.777 40 T HA -0.124 4.273 4.350 0.079 0.000 0.266 40 T C 1.870 176.542 174.700 -0.046 0.000 1.040 40 T CA 1.629 63.696 62.100 -0.056 0.000 1.141 40 T CB -0.228 68.577 68.868 -0.106 0.000 0.868 40 T HN 0.186 nan 8.240 nan 0.000 0.444 41 M N 0.530 120.130 119.600 -0.001 0.000 2.080 41 M HA -0.120 4.407 4.480 0.079 0.000 0.260 41 M C 2.564 178.867 176.300 0.005 0.000 1.068 41 M CA 1.603 56.912 55.300 0.016 0.000 1.109 41 M CB -0.373 32.303 32.600 0.126 0.000 1.342 41 M HN 0.090 nan 8.290 nan 0.000 0.405 42 R N 0.407 120.931 120.500 0.039 0.000 2.083 42 R HA -0.190 4.197 4.340 0.079 0.000 0.237 42 R C 2.125 178.419 176.300 -0.010 0.000 1.137 42 R CA 1.878 57.987 56.100 0.016 0.000 0.951 42 R CB -0.174 30.152 30.300 0.045 0.000 0.851 42 R HN 0.511 nan 8.270 nan 0.000 0.434 43 Q N -0.060 119.732 119.800 -0.014 0.000 2.050 43 Q HA -0.156 4.231 4.340 0.079 0.000 0.202 43 Q C 2.212 178.188 176.000 -0.041 0.000 0.980 43 Q CA 1.178 56.966 55.803 -0.025 0.000 0.840 43 Q CB -0.044 28.675 28.738 -0.031 0.000 0.898 43 Q HN 0.364 nan 8.270 nan 0.000 0.424 44 I N 0.983 121.512 120.570 -0.068 0.000 2.179 44 I HA -0.247 3.971 4.170 0.079 0.000 0.242 44 I C 2.351 178.420 176.117 -0.080 0.000 1.088 44 I CA 1.372 62.612 61.300 -0.100 0.000 1.357 44 I CB -1.014 36.890 38.000 -0.160 0.000 1.051 44 I HN 0.257 nan 8.210 nan 0.000 0.409 45 L N 0.420 121.603 121.223 -0.067 0.000 2.083 45 L HA -0.172 4.215 4.340 0.079 0.000 0.209 45 L C 2.774 179.622 176.870 -0.036 0.000 1.083 45 L CA 1.244 56.052 54.840 -0.055 0.000 0.752 45 L CB -0.644 41.382 42.059 -0.056 0.000 0.899 45 L HN 0.187 nan 8.230 nan 0.000 0.433 46 A N 0.056 122.859 122.820 -0.029 0.000 1.873 46 A HA -0.144 4.223 4.320 0.079 0.000 0.215 46 A C 2.525 180.107 177.584 -0.004 0.000 1.186 46 A CA 1.665 53.690 52.037 -0.020 0.000 0.616 46 A CB -0.648 18.341 19.000 -0.018 0.000 0.823 46 A HN 0.389 nan 8.150 nan 0.000 0.442 47 A N -0.308 122.527 122.820 0.025 0.000 1.930 47 A HA -0.134 4.233 4.320 0.079 0.000 0.217 47 A C 2.243 179.913 177.584 0.144 0.000 1.175 47 A CA 1.471 53.585 52.037 0.129 0.000 0.627 47 A CB -0.432 18.617 19.000 0.081 0.000 0.815 47 A HN 0.544 nan 8.150 nan 0.000 0.443 48 R N -0.544 119.975 120.500 0.033 0.000 2.081 48 R HA -0.060 4.328 4.340 0.079 0.000 0.235 48 R C 2.505 178.823 176.300 0.029 0.000 1.131 48 R CA 1.209 57.317 56.100 0.014 0.000 0.960 48 R CB -0.439 29.839 30.300 -0.037 0.000 0.856 48 R HN 0.509 nan 8.270 nan 0.000 0.436 49 A N 1.271 124.096 122.820 0.010 0.000 1.873 49 A HA -0.123 4.244 4.320 0.079 0.000 0.215 49 A C 2.052 179.621 177.584 -0.026 0.000 1.186 49 A CA 1.108 53.148 52.037 0.005 0.000 0.616 49 A CB -0.314 18.680 19.000 -0.010 0.000 0.823 49 A HN 0.098 nan 8.150 nan 0.000 0.442 50 I N -0.254 120.263 120.570 -0.088 0.000 2.493 50 I HA -0.129 4.088 4.170 0.079 0.000 0.254 50 I C 1.305 177.206 176.117 -0.360 0.000 1.160 50 I CA 1.248 62.407 61.300 -0.234 0.000 1.445 50 I CB -1.203 36.608 38.000 -0.315 0.000 1.086 50 I HN 0.432 nan 8.210 nan 0.000 0.433 51 H N 0.173 119.236 119.070 -0.013 0.000 2.520 51 H HA 0.135 4.738 4.556 0.078 0.000 0.284 51 H C 0.260 175.582 175.328 -0.009 0.000 1.037 51 H CA -0.150 55.888 56.048 -0.017 0.000 1.168 51 H CB -0.056 29.684 29.762 -0.037 0.000 1.497 51 H HN 0.217 nan 8.280 nan 0.000 0.547 52 N N 0.968 119.717 118.700 0.081 0.000 2.758 52 N HA -0.153 4.634 4.740 0.079 0.000 0.248 52 N C -1.025 174.521 175.510 0.060 0.000 1.076 52 N CA 0.102 53.231 53.050 0.133 0.000 0.696 52 N CB -1.181 37.397 38.487 0.151 0.000 0.979 52 N HN 0.226 nan 8.380 nan 0.000 0.550 53 I N 1.741 122.301 120.570 -0.018 0.000 2.297 53 I HA 0.180 4.397 4.170 0.079 0.000 0.291 53 I C 1.010 177.056 176.117 -0.119 0.000 1.033 53 I CA -0.352 60.822 61.300 -0.211 0.000 1.253 53 I CB -0.310 37.611 38.000 -0.131 0.000 1.396 53 I HN 0.177 nan 8.210 nan 0.000 0.476 54 F N 3.908 123.862 119.950 0.006 0.000 2.752 54 F HA 0.431 5.006 4.527 0.079 0.000 0.310 54 F C 0.966 176.774 175.800 0.012 0.000 1.097 54 F CA -0.763 57.240 58.000 0.006 0.000 1.238 54 F CB -0.253 38.752 39.000 0.008 0.000 1.061 54 F HN 0.153 nan 8.300 nan 0.000 0.591 55 R N 2.244 122.630 120.500 -0.190 0.000 2.489 55 R HA 0.428 4.815 4.340 0.079 0.000 0.287 55 R C -0.679 175.630 176.300 0.014 0.000 1.053 55 R CA 0.424 56.508 56.100 -0.028 0.000 1.036 55 R CB 0.523 30.744 30.300 -0.133 0.000 0.966 55 R HN 0.292 nan 8.270 nan 0.000 0.432 56 M N 1.131 120.776 119.600 0.075 0.000 2.327 56 M HA 0.182 4.709 4.480 0.079 0.000 0.298 56 M C -0.386 175.977 176.300 0.106 0.000 1.065 56 M CA -0.483 54.868 55.300 0.086 0.000 0.916 56 M CB 2.684 35.343 32.600 0.099 0.000 1.630 56 M HN 0.426 nan 8.290 nan 0.000 0.442 57 T N 1.991 116.622 114.554 0.129 0.000 2.797 57 T HA 0.265 4.662 4.350 0.079 0.000 0.279 57 T C -0.713 174.088 174.700 0.167 0.000 0.991 57 T CA -0.531 61.648 62.100 0.132 0.000 0.979 57 T CB 0.970 69.909 68.868 0.119 0.000 0.943 57 T HN 0.739 nan 8.240 nan 0.000 0.444 58 E N 3.370 123.656 120.200 0.142 0.000 2.316 58 E HA 0.385 4.782 4.350 0.079 0.000 0.275 58 E C -0.646 176.044 176.600 0.149 0.000 1.029 58 E CA -0.212 56.286 56.400 0.163 0.000 0.871 58 E CB 0.519 30.303 29.700 0.140 0.000 1.022 58 E HN 0.610 nan 8.360 nan 0.000 0.418 59 S N 2.663 118.488 115.700 0.208 0.000 2.709 59 S HA 0.398 4.915 4.470 0.079 0.000 0.302 59 S C -1.110 173.657 174.600 0.279 0.000 1.127 59 S CA -0.737 57.563 58.200 0.168 0.000 0.905 59 S CB 1.139 64.467 63.200 0.214 0.000 1.151 59 S HN 0.519 nan 8.310 nan 0.000 0.510 60 H N 0.402 119.519 119.070 0.077 0.000 2.476 60 H HA 0.474 5.077 4.556 0.078 0.000 0.328 60 H C -0.988 174.358 175.328 0.029 0.000 1.073 60 H CA -0.856 55.221 56.048 0.049 0.000 1.229 60 H CB 1.334 31.109 29.762 0.021 0.000 1.432 60 H HN 0.178 nan 8.280 nan 0.000 0.477 61 L N 4.832 126.134 121.223 0.131 0.000 2.264 61 L HA 0.274 4.661 4.340 0.079 0.000 0.289 61 L C -1.391 175.496 176.870 0.030 0.000 1.044 61 L CA -0.647 54.214 54.840 0.034 0.000 0.807 61 L CB 0.746 42.757 42.059 -0.079 0.000 1.192 61 L HN 0.445 nan 8.230 nan 0.000 0.425 62 L N 6.522 127.724 121.223 -0.034 0.000 2.296 62 L HA 0.610 4.997 4.340 0.079 0.000 0.286 62 L C -1.014 175.781 176.870 -0.125 0.000 1.023 62 L CA -0.206 54.553 54.840 -0.134 0.000 0.812 62 L CB 1.694 43.636 42.059 -0.194 0.000 1.223 62 L HN 0.417 nan 8.230 nan 0.000 0.421 63 V N 4.559 124.400 119.914 -0.122 0.000 2.347 63 V HA 0.639 4.807 4.120 0.079 0.000 0.280 63 V C 0.419 176.436 176.094 -0.128 0.000 1.021 63 V CA -0.078 62.155 62.300 -0.112 0.000 0.847 63 V CB 1.129 32.918 31.823 -0.058 0.000 0.990 63 V HN 0.947 nan 8.190 nan 0.000 0.444 64 T N 0.525 115.013 114.554 -0.109 0.000 2.883 64 T HA 0.256 4.653 4.350 0.079 0.000 0.284 64 T C 1.102 175.769 174.700 -0.057 0.000 1.041 64 T CA -0.387 61.669 62.100 -0.073 0.000 1.007 64 T CB 1.408 70.241 68.868 -0.059 0.000 1.220 64 T HN 0.428 nan 8.240 nan 0.000 0.552 65 C N 0.180 119.460 119.300 -0.032 0.000 2.422 65 C HA 0.015 4.522 4.460 0.079 0.000 0.279 65 C C 2.084 177.059 174.990 -0.025 0.000 1.305 65 C CA 1.153 60.156 59.018 -0.026 0.000 1.757 65 C CB -1.479 26.255 27.740 -0.010 0.000 1.962 65 C HN 0.959 nan 8.230 nan 0.000 0.499 66 D N -1.320 119.065 120.400 -0.024 0.000 2.338 66 D HA 0.116 4.803 4.640 0.079 0.000 0.208 66 D C 0.623 176.908 176.300 -0.025 0.000 0.997 66 D CA 0.797 54.786 54.000 -0.018 0.000 0.880 66 D CB 0.285 41.078 40.800 -0.012 0.000 0.980 66 D HN 0.679 nan 8.370 nan 0.000 0.509 67 C N -1.428 117.848 119.300 -0.041 0.000 3.275 67 C HA 0.567 5.074 4.460 0.079 0.000 0.340 67 C C -1.410 173.543 174.990 -0.062 0.000 1.366 67 C CA -1.630 57.365 59.018 -0.038 0.000 1.227 67 C CB 0.380 28.105 27.740 -0.026 0.000 1.512 67 C HN 0.001 nan 8.230 nan 0.000 0.461 68 L N 1.473 122.672 121.223 -0.040 0.000 2.309 68 L HA 0.653 5.040 4.340 0.079 0.000 0.282 68 L C 0.003 176.924 176.870 0.087 0.000 1.036 68 L CA -0.284 54.532 54.840 -0.041 0.000 0.806 68 L CB 1.223 43.162 42.059 -0.201 0.000 1.220 68 L HN 0.733 nan 8.230 nan 0.000 0.429 69 K N 3.597 124.016 120.400 0.031 0.000 2.375 69 K HA 0.664 5.031 4.320 0.079 0.000 0.249 69 K C -1.292 175.349 176.600 0.069 0.000 0.942 69 K CA -0.742 55.558 56.287 0.022 0.000 0.806 69 K CB 2.872 35.349 32.500 -0.038 0.000 1.227 69 K HN 0.428 nan 8.250 nan 0.000 0.430 70 L N 4.089 125.360 121.223 0.080 0.000 2.305 70 L HA 0.520 4.907 4.340 0.079 0.000 0.284 70 L C -0.733 176.167 176.870 0.049 0.000 1.013 70 L CA -0.668 54.239 54.840 0.111 0.000 0.819 70 L CB 1.017 43.198 42.059 0.203 0.000 1.227 70 L HN 0.443 nan 8.230 nan 0.000 0.417 71 I N 2.406 123.009 120.570 0.055 0.000 2.474 71 I HA 0.243 4.460 4.170 0.079 0.000 0.294 71 I C -0.166 175.930 176.117 -0.034 0.000 1.005 71 I CA -0.613 60.696 61.300 0.014 0.000 1.113 71 I CB 2.115 40.135 38.000 0.033 0.000 1.289 71 I HN 0.501 nan 8.210 nan 0.000 0.436 72 D N 8.243 128.612 120.400 -0.052 0.000 2.339 72 D HA 0.122 4.809 4.640 0.079 0.000 0.256 72 D C -1.656 174.546 176.300 -0.164 0.000 1.214 72 D CA -1.625 52.328 54.000 -0.078 0.000 0.877 72 D CB 1.808 42.584 40.800 -0.041 0.000 1.111 72 D HN 0.239 nan 8.370 nan 0.000 0.478 73 P HA -0.133 nan 4.420 nan 0.000 0.221 73 P C 1.086 178.293 177.300 -0.154 0.000 1.150 73 P CA 1.018 63.875 63.100 -0.404 0.000 0.800 73 P CB 0.481 31.887 31.700 -0.490 0.000 0.787 74 Q N -0.039 119.708 119.800 -0.089 0.000 1.990 74 Q HA -0.094 4.293 4.340 0.079 0.000 0.200 74 Q C 2.099 178.080 176.000 -0.031 0.000 0.980 74 Q CA 2.318 58.097 55.803 -0.040 0.000 0.832 74 Q CB -1.011 27.714 28.738 -0.022 0.000 0.897 74 Q HN 0.354 nan 8.270 nan 0.000 0.427 75 T N -3.100 111.434 114.554 -0.034 0.000 3.044 75 T HA 0.086 4.484 4.350 0.079 0.000 0.250 75 T C 0.603 175.292 174.700 -0.019 0.000 1.081 75 T CA 0.054 62.142 62.100 -0.021 0.000 1.040 75 T CB 0.287 69.145 68.868 -0.017 0.000 0.962 75 T HN 0.284 nan 8.240 nan 0.000 0.506 76 Q N -0.012 119.769 119.800 -0.031 0.000 2.439 76 Q HA -0.141 4.246 4.340 0.079 0.000 0.247 76 Q C -0.527 175.467 176.000 -0.011 0.000 0.899 76 Q CA 0.352 56.145 55.803 -0.016 0.000 1.201 76 Q CB -2.140 26.601 28.738 0.006 0.000 1.608 76 Q HN 0.526 nan 8.270 nan 0.000 0.563 77 V N 1.322 121.225 119.914 -0.018 0.000 2.614 77 V HA 0.075 4.242 4.120 0.079 0.000 0.291 77 V C 0.947 177.028 176.094 -0.021 0.000 1.049 77 V CA 0.336 62.626 62.300 -0.017 0.000 1.038 77 V CB 1.637 33.449 31.823 -0.018 0.000 0.980 77 V HN 0.092 nan 8.190 nan 0.000 0.481 78 T N 6.844 121.384 114.554 -0.024 0.000 2.743 78 T HA 0.151 4.548 4.350 0.079 0.000 0.290 78 T C 1.303 175.973 174.700 -0.050 0.000 0.908 78 T CA -0.089 61.990 62.100 -0.035 0.000 1.092 78 T CB 0.054 68.896 68.868 -0.043 0.000 0.882 78 T HN 0.578 nan 8.240 nan 0.000 0.531 79 R N 2.397 122.869 120.500 -0.046 0.000 2.093 79 R HA 0.220 4.607 4.340 0.079 0.000 0.224 79 R C 0.336 176.573 176.300 -0.105 0.000 1.101 79 R CA 0.782 56.849 56.100 -0.056 0.000 0.979 79 R CB 0.124 30.406 30.300 -0.031 0.000 0.877 79 R HN 0.458 nan 8.270 nan 0.000 0.441 80 L N -0.524 120.605 121.223 -0.157 0.000 2.434 80 L HA 0.356 4.743 4.340 0.079 0.000 0.260 80 L C -0.752 175.827 176.870 -0.485 0.000 0.983 80 L CA -0.663 53.959 54.840 -0.363 0.000 0.820 80 L CB 2.613 44.415 42.059 -0.427 0.000 1.361 80 L HN -0.170 nan 8.230 nan 0.000 0.410 81 T N 1.309 115.468 114.554 -0.659 0.000 2.916 81 T HA 0.723 5.120 4.350 0.079 0.000 0.298 81 T C -1.633 172.669 174.700 -0.663 0.000 1.031 81 T CA -0.247 61.551 62.100 -0.502 0.000 0.993 81 T CB 0.770 69.502 68.868 -0.226 0.000 1.045 81 T HN 0.261 nan 8.240 nan 0.000 0.454 82 F N 5.286 125.192 119.950 -0.073 0.000 2.500 82 F HA 0.430 5.005 4.527 0.080 0.000 0.349 82 F C -2.304 173.452 175.800 -0.074 0.000 1.127 82 F CA -2.377 55.585 58.000 -0.064 0.000 0.998 82 F CB 1.678 40.602 39.000 -0.127 0.000 1.237 82 F HN 0.304 nan 8.300 nan 0.000 0.439 83 P HA 0.030 nan 4.420 nan 0.000 0.267 83 P C 0.903 178.230 177.300 0.045 0.000 1.205 83 P CA -0.147 62.980 63.100 0.044 0.000 0.765 83 P CB 1.022 32.745 31.700 0.037 0.000 0.828 84 L N 7.097 128.325 121.223 0.008 0.000 2.079 84 L HA -0.103 4.284 4.340 0.079 0.000 0.210 84 L C -0.899 175.983 176.870 0.019 0.000 1.081 84 L CA 2.522 57.355 54.840 -0.013 0.000 0.752 84 L CB -1.829 40.209 42.059 -0.035 0.000 0.896 84 L HN 0.414 nan 8.230 nan 0.000 0.433 85 P HA -0.093 nan 4.420 nan 0.000 0.220 85 P C 1.563 178.902 177.300 0.066 0.000 1.148 85 P CA 1.343 64.471 63.100 0.046 0.000 0.803 85 P CB -0.243 31.479 31.700 0.037 0.000 0.782 86 C N -2.160 117.188 119.300 0.080 0.000 2.594 86 C HA 0.117 4.624 4.460 0.079 0.000 0.265 86 C C 1.091 176.167 174.990 0.143 0.000 1.351 86 C CA -0.084 59.001 59.018 0.111 0.000 1.744 86 C CB -0.801 27.017 27.740 0.131 0.000 1.890 86 C HN 0.013 nan 8.230 nan 0.000 0.551 87 V N 3.002 122.988 119.914 0.120 0.000 2.352 87 V HA 0.090 4.257 4.120 0.079 0.000 0.253 87 V C 1.133 177.343 176.094 0.194 0.000 1.083 87 V CA 0.554 62.941 62.300 0.145 0.000 0.993 87 V CB 0.314 32.126 31.823 -0.019 0.000 1.111 87 V HN 0.447 nan 8.190 nan 0.000 0.490 88 V N 3.098 123.132 119.914 0.200 0.000 3.565 88 V HA 0.432 4.599 4.120 0.079 0.000 0.260 88 V C 0.416 176.585 176.094 0.125 0.000 1.231 88 V CA 0.533 62.924 62.300 0.151 0.000 1.100 88 V CB -0.160 31.717 31.823 0.091 0.000 0.807 88 V HN 0.488 nan 8.190 nan 0.000 0.454 89 L N 1.332 122.643 121.223 0.146 0.000 2.445 89 L HA 0.707 5.094 4.340 0.079 0.000 0.262 89 L C -1.336 175.597 176.870 0.105 0.000 0.974 89 L CA -0.958 53.867 54.840 -0.025 0.000 0.822 89 L CB 2.506 44.520 42.059 -0.075 0.000 1.339 89 L HN 0.399 nan 8.230 nan 0.000 0.409 90 Y N 0.697 121.006 120.300 0.015 0.000 2.521 90 Y HA 0.911 5.513 4.550 0.087 0.000 0.332 90 Y C -0.846 175.058 175.900 0.006 0.000 1.121 90 Y CA -1.042 57.069 58.100 0.018 0.000 1.037 90 Y CB 1.577 40.153 38.460 0.193 0.000 1.330 90 Y HN 0.724 nan 8.280 nan 0.000 0.452 91 A N 1.154 123.995 122.820 0.035 0.000 2.597 91 A HA 0.715 5.082 4.320 0.079 0.000 0.292 91 A C -1.232 176.461 177.584 0.181 0.000 1.057 91 A CA -0.295 51.789 52.037 0.080 0.000 0.674 91 A CB 1.518 20.456 19.000 -0.103 0.000 1.278 91 A HN 1.043 nan 8.150 nan 0.000 0.416 92 T N -0.478 114.243 114.554 0.278 0.000 2.937 92 T HA 0.551 4.949 4.350 0.079 0.000 0.283 92 T C -0.765 174.121 174.700 0.309 0.000 1.012 92 T CA -0.353 61.924 62.100 0.296 0.000 0.997 92 T CB 0.758 69.786 68.868 0.267 0.000 1.136 92 T HN 0.679 nan 8.240 nan 0.000 0.551 93 H N 2.163 121.344 119.070 0.185 0.000 2.488 93 H HA 0.281 4.885 4.556 0.081 0.000 0.322 93 H C 0.920 176.260 175.328 0.021 0.000 1.078 93 H CA -0.471 55.639 56.048 0.103 0.000 1.260 93 H CB 1.698 31.507 29.762 0.077 0.000 1.425 93 H HN 0.616 nan 8.280 nan 0.000 0.471 94 Q N 3.134 122.827 119.800 -0.179 0.000 2.181 94 Q HA -0.147 4.240 4.340 0.079 0.000 0.205 94 Q C 0.837 176.908 176.000 0.119 0.000 0.980 94 Q CA 1.389 57.167 55.803 -0.042 0.000 0.862 94 Q CB 0.245 28.887 28.738 -0.161 0.000 0.905 94 Q HN 0.756 nan 8.270 nan 0.000 0.429 95 E N 0.093 120.519 120.200 0.378 0.000 2.479 95 E HA 0.037 4.434 4.350 0.079 0.000 0.193 95 E C 0.050 176.712 176.600 0.104 0.000 1.049 95 E CA -0.131 56.392 56.400 0.205 0.000 0.870 95 E CB 0.314 30.107 29.700 0.156 0.000 0.944 95 E HN 0.050 nan 8.360 nan 0.000 0.492 96 N N 0.837 119.626 118.700 0.148 0.000 2.932 96 N HA 0.015 4.802 4.740 0.079 0.000 0.242 96 N C -0.245 175.342 175.510 0.128 0.000 1.351 96 N CA -0.168 52.926 53.050 0.074 0.000 0.785 96 N CB 0.616 39.091 38.487 -0.021 0.000 1.501 96 N HN -0.244 nan 8.380 nan 0.000 0.584 97 K N 1.764 122.230 120.400 0.111 0.000 2.551 97 K HA 0.152 4.519 4.320 0.079 0.000 0.192 97 K C 1.051 177.720 176.600 0.115 0.000 1.027 97 K CA 0.088 56.447 56.287 0.120 0.000 1.059 97 K CB 0.304 32.858 32.500 0.091 0.000 0.831 97 K HN 0.502 nan 8.250 nan 0.000 0.508 98 R N 0.129 120.693 120.500 0.107 0.000 2.193 98 R HA 0.127 4.514 4.340 0.079 0.000 0.213 98 R C 0.680 177.073 176.300 0.155 0.000 1.055 98 R CA 0.244 56.411 56.100 0.111 0.000 0.995 98 R CB -0.002 30.352 30.300 0.089 0.000 0.893 98 R HN 0.054 nan 8.270 nan 0.000 0.459 99 L N 0.841 122.168 121.223 0.174 0.000 2.375 99 L HA 0.311 4.698 4.340 0.079 0.000 0.271 99 L C -0.569 176.492 176.870 0.318 0.000 1.107 99 L CA -0.519 54.449 54.840 0.214 0.000 0.806 99 L CB 0.683 42.846 42.059 0.174 0.000 1.146 99 L HN -0.089 nan 8.230 nan 0.000 0.447 100 F N 1.196 121.259 119.950 0.189 0.000 2.574 100 F HA 0.748 5.322 4.527 0.079 0.000 0.313 100 F C -0.229 175.750 175.800 0.298 0.000 1.130 100 F CA -0.523 57.598 58.000 0.202 0.000 0.936 100 F CB 1.885 40.960 39.000 0.125 0.000 1.219 100 F HN 0.358 nan 8.300 nan 0.000 0.445 101 G N 4.366 112.743 108.800 -0.705 0.000 2.612 101 G HA2 0.688 4.696 3.960 0.079 0.000 0.298 101 G HA3 0.688 4.696 3.960 0.079 0.000 0.298 101 G C -2.140 172.410 174.900 -0.584 0.000 1.336 101 G CA -0.761 44.034 45.100 -0.509 0.000 0.953 101 G HN 0.849 nan 8.290 nan 0.000 0.482 102 F N -0.603 119.162 119.950 -0.308 0.000 2.626 102 F HA 0.806 5.378 4.527 0.074 0.000 0.311 102 F C -1.246 174.558 175.800 0.006 0.000 1.088 102 F CA -1.574 56.340 58.000 -0.143 0.000 0.949 102 F CB 1.678 40.633 39.000 -0.074 0.000 1.322 102 F HN 0.401 nan 8.300 nan 0.000 0.461 103 V N 3.052 123.087 119.914 0.201 0.000 2.417 103 V HA 0.476 4.643 4.120 0.079 0.000 0.291 103 V C -0.921 175.360 176.094 0.311 0.000 1.024 103 V CA -0.618 61.766 62.300 0.140 0.000 0.861 103 V CB 1.426 33.278 31.823 0.049 0.000 0.985 103 V HN 0.776 nan 8.190 nan 0.000 0.436 104 L N 6.024 127.443 121.223 0.328 0.000 2.265 104 L HA 0.555 4.942 4.340 0.079 0.000 0.289 104 L C 0.019 177.025 176.870 0.226 0.000 1.033 104 L CA 0.007 55.062 54.840 0.358 0.000 0.814 104 L CB 0.936 43.311 42.059 0.527 0.000 1.203 104 L HN 0.655 nan 8.230 nan 0.000 0.423 105 R N 3.453 124.057 120.500 0.172 0.000 2.265 105 R HA 0.534 4.921 4.340 0.079 0.000 0.328 105 R C -0.974 175.391 176.300 0.108 0.000 0.969 105 R CA -0.338 55.828 56.100 0.112 0.000 0.832 105 R CB 0.886 31.234 30.300 0.080 0.000 1.139 105 R HN 0.703 nan 8.270 nan 0.000 0.457 106 T N 2.053 116.663 114.554 0.094 0.000 2.867 106 T HA 0.335 4.733 4.350 0.079 0.000 0.282 106 T C -0.513 174.218 174.700 0.053 0.000 1.000 106 T CA -0.377 61.770 62.100 0.079 0.000 1.042 106 T CB 1.649 70.567 68.868 0.082 0.000 0.973 106 T HN 0.444 nan 8.240 nan 0.000 0.465 107 S N 1.764 117.491 115.700 0.045 0.000 2.482 107 S HA 0.559 5.077 4.470 0.079 0.000 0.303 107 S C 0.512 175.128 174.600 0.027 0.000 1.091 107 S CA -0.979 57.240 58.200 0.032 0.000 1.057 107 S CB 1.411 64.628 63.200 0.029 0.000 1.031 107 S HN 0.881 nan 8.310 nan 0.000 0.485 116 S N -0.126 115.585 115.700 0.018 0.000 2.649 116 S HA 0.828 5.345 4.470 0.079 0.000 0.274 116 S C -1.169 173.451 174.600 0.033 0.000 1.176 116 S CA -0.060 58.152 58.200 0.020 0.000 0.988 116 S CB 1.492 64.708 63.200 0.026 0.000 1.071 116 S HN 0.211 nan 8.310 nan 0.000 0.478 117 S N 2.604 118.315 115.700 0.018 0.000 2.542 117 S HA 0.813 5.330 4.470 0.079 0.000 0.293 117 S C -1.189 173.408 174.600 -0.005 0.000 1.089 117 S CA -0.637 57.579 58.200 0.026 0.000 0.961 117 S CB 1.845 65.049 63.200 0.008 0.000 1.062 117 S HN 0.678 nan 8.310 nan 0.000 0.483 118 V N 1.477 121.393 119.914 0.004 0.000 2.638 118 V HA 0.459 4.626 4.120 0.079 0.000 0.306 118 V C -0.555 175.429 176.094 -0.183 0.000 1.052 118 V CA -0.813 61.408 62.300 -0.132 0.000 0.885 118 V CB 1.671 33.392 31.823 -0.170 0.000 0.999 118 V HN 1.037 nan 8.190 nan 0.000 0.424 119 C N 5.996 125.120 119.300 -0.294 0.000 2.295 119 C HA 0.725 5.232 4.460 0.079 0.000 0.331 119 C C -0.747 173.964 174.990 -0.465 0.000 1.280 119 C CA -0.491 58.349 59.018 -0.297 0.000 1.746 119 C CB -0.442 27.174 27.740 -0.206 0.000 2.328 119 C HN 0.788 nan 8.230 nan 0.000 0.521 120 Y N 5.921 125.917 120.300 -0.506 0.000 2.335 120 Y HA 0.664 5.259 4.550 0.076 0.000 0.338 120 Y C 0.162 175.806 175.900 -0.427 0.000 0.977 120 Y CA -0.641 57.183 58.100 -0.460 0.000 1.114 120 Y CB 0.961 38.985 38.460 -0.726 0.000 1.182 120 Y HN 0.475 nan 8.280 nan 0.000 0.463 121 I N 4.290 124.674 120.570 -0.310 0.000 2.441 121 I HA 0.477 4.695 4.170 0.079 0.000 0.295 121 I C -0.867 174.986 176.117 -0.439 0.000 0.994 121 I CA -0.660 60.481 61.300 -0.264 0.000 1.144 121 I CB 0.900 38.748 38.000 -0.253 0.000 1.314 121 I HN 0.327 nan 8.210 nan 0.000 0.445 122 F N 2.536 122.545 119.950 0.098 0.000 2.613 122 F HA 0.533 5.106 4.527 0.076 0.000 0.314 122 F C 0.124 176.014 175.800 0.151 0.000 1.075 122 F CA -0.810 57.302 58.000 0.186 0.000 0.945 122 F CB 1.693 40.901 39.000 0.346 0.000 1.310 122 F HN 0.370 nan 8.300 nan 0.000 0.467 123 E N 0.862 121.257 120.200 0.325 0.000 2.212 123 E HA 0.654 5.052 4.350 0.079 0.000 0.270 123 E C -1.125 175.624 176.600 0.249 0.000 0.956 123 E CA -0.417 56.123 56.400 0.234 0.000 0.825 123 E CB 1.804 31.592 29.700 0.148 0.000 1.167 123 E HN 0.713 nan 8.360 nan 0.000 0.400 124 S N 2.440 118.251 115.700 0.186 0.000 2.740 124 S HA 0.399 4.916 4.470 0.079 0.000 0.300 124 S C -0.412 174.258 174.600 0.116 0.000 1.147 124 S CA -1.029 57.258 58.200 0.146 0.000 0.871 124 S CB 0.947 64.207 63.200 0.099 0.000 1.173 124 S HN 0.498 nan 8.310 nan 0.000 0.510 125 N N 1.698 120.461 118.700 0.104 0.000 3.245 125 N HA 0.255 5.042 4.740 0.079 0.000 0.296 125 N C -0.785 174.771 175.510 0.076 0.000 1.254 125 N CA 0.085 53.187 53.050 0.086 0.000 1.190 125 N CB -1.060 37.476 38.487 0.081 0.000 1.460 125 N HN 0.704 nan 8.380 nan 0.000 0.538 126 N N 0.344 119.089 118.700 0.075 0.000 2.740 126 N HA -0.189 4.599 4.740 0.079 0.000 0.248 126 N C -0.356 175.191 175.510 0.061 0.000 1.062 126 N CA 0.668 53.758 53.050 0.067 0.000 0.704 126 N CB -0.745 37.776 38.487 0.057 0.000 0.968 126 N HN 0.564 nan 8.380 nan 0.000 0.547 127 E N -1.418 118.814 120.200 0.053 0.000 2.651 127 E HA 0.156 4.554 4.350 0.079 0.000 0.208 127 E C 1.822 178.377 176.600 -0.075 0.000 0.997 127 E CA 0.248 56.655 56.400 0.012 0.000 1.020 127 E CB 0.265 30.000 29.700 0.057 0.000 1.052 127 E HN 0.493 nan 8.360 nan 0.000 0.465 128 G N 1.818 110.627 108.800 0.016 0.000 2.476 128 G HA2 -0.312 3.695 3.960 0.079 0.000 0.218 128 G HA3 -0.312 3.695 3.960 0.079 0.000 0.218 128 G C 1.377 176.303 174.900 0.043 0.000 1.164 128 G CA 0.687 45.834 45.100 0.078 0.000 0.768 128 G HN 0.222 nan 8.290 nan 0.000 0.560 129 E N -0.041 120.185 120.200 0.045 0.000 2.072 129 E HA -0.100 4.297 4.350 0.079 0.000 0.191 129 E C 2.408 178.999 176.600 -0.014 0.000 0.985 129 E CA 0.952 57.378 56.400 0.043 0.000 0.801 129 E CB -0.097 29.635 29.700 0.052 0.000 0.750 129 E HN 0.438 nan 8.360 nan 0.000 0.452 130 K N 0.941 121.312 120.400 -0.048 0.000 2.057 130 K HA -0.142 4.225 4.320 0.079 0.000 0.207 130 K C 2.095 178.550 176.600 -0.242 0.000 1.049 130 K CA 0.991 57.249 56.287 -0.048 0.000 0.931 130 K CB -0.042 32.504 32.500 0.076 0.000 0.714 130 K HN 0.041 nan 8.250 nan 0.000 0.440 131 I N 0.558 120.752 120.570 -0.627 0.000 2.179 131 I HA -0.369 3.848 4.170 0.079 0.000 0.242 131 I C 2.432 178.198 176.117 -0.585 0.000 1.088 131 I CA 0.940 61.592 61.300 -1.080 0.000 1.357 131 I CB -0.306 36.776 38.000 -1.530 0.000 1.051 131 I HN 0.322 nan 8.210 nan 0.000 0.409 132 C N 0.756 119.906 119.300 -0.251 0.000 2.413 132 C HA -0.177 4.331 4.460 0.079 0.000 0.277 132 C C 2.439 177.452 174.990 0.038 0.000 1.265 132 C CA 0.892 59.958 59.018 0.080 0.000 1.752 132 C CB -1.052 26.847 27.740 0.266 0.000 1.998 132 C HN 0.533 nan 8.230 nan 0.000 0.489 133 D N 0.090 120.488 120.400 -0.003 0.000 2.144 133 D HA -0.102 4.585 4.640 0.079 0.000 0.200 133 D C 2.290 178.577 176.300 -0.022 0.000 0.978 133 D CA 1.481 55.490 54.000 0.016 0.000 0.833 133 D CB -0.556 40.259 40.800 0.024 0.000 0.961 133 D HN 0.466 nan 8.370 nan 0.000 0.470 134 S N -0.073 115.591 115.700 -0.059 0.000 2.368 134 S HA -0.098 4.419 4.470 0.079 0.000 0.224 134 S C 2.140 176.661 174.600 -0.132 0.000 1.029 134 S CA 0.749 58.923 58.200 -0.043 0.000 0.988 134 S CB -0.172 63.074 63.200 0.077 0.000 0.838 134 S HN 0.021 nan 8.310 nan 0.000 0.462 135 V N 1.553 121.314 119.914 -0.255 0.000 2.358 135 V HA -0.046 4.121 4.120 0.079 0.000 0.246 135 V C 2.745 178.602 176.094 -0.394 0.000 1.047 135 V CA 1.808 63.861 62.300 -0.411 0.000 1.035 135 V CB -1.509 29.922 31.823 -0.653 0.000 0.658 135 V HN 0.623 nan 8.190 nan 0.000 0.452 136 G N -0.154 108.501 108.800 -0.243 0.000 2.422 136 G HA2 -0.248 3.760 3.960 0.079 0.000 0.218 136 G HA3 -0.248 3.760 3.960 0.079 0.000 0.218 136 G C 1.574 176.469 174.900 -0.008 0.000 1.146 136 G CA 1.123 46.216 45.100 -0.011 0.000 0.769 136 G HN 0.437 nan 8.290 nan 0.000 0.547 137 L N 1.340 122.545 121.223 -0.031 0.000 2.056 137 L HA 0.210 4.598 4.340 0.079 0.000 0.207 137 L C 3.064 179.915 176.870 -0.031 0.000 1.078 137 L CA 2.058 56.887 54.840 -0.019 0.000 0.749 137 L CB -0.793 41.256 42.059 -0.017 0.000 0.901 137 L HN 0.227 nan 8.230 nan 0.000 0.433 138 A N -0.588 122.195 122.820 -0.063 0.000 1.883 138 A HA -0.213 4.154 4.320 0.079 0.000 0.217 138 A C 2.277 179.836 177.584 -0.041 0.000 1.186 138 A CA 1.804 53.804 52.037 -0.062 0.000 0.624 138 A CB -0.540 18.400 19.000 -0.100 0.000 0.822 138 A HN 0.402 nan 8.150 nan 0.000 0.444 139 K N -0.546 119.824 120.400 -0.051 0.000 2.097 139 K HA -0.180 4.187 4.320 0.079 0.000 0.206 139 K C 2.195 178.818 176.600 0.039 0.000 1.049 139 K CA 1.618 57.908 56.287 0.005 0.000 0.933 139 K CB -0.344 32.184 32.500 0.046 0.000 0.717 139 K HN 0.750 nan 8.250 nan 0.000 0.442 140 Q N 0.549 120.371 119.800 0.037 0.000 2.079 140 Q HA -0.069 4.318 4.340 0.079 0.000 0.200 140 Q C 2.162 178.197 176.000 0.059 0.000 0.974 140 Q CA 0.956 56.790 55.803 0.051 0.000 0.840 140 Q CB 0.007 28.769 28.738 0.040 0.000 0.898 140 Q HN 0.251 nan 8.270 nan 0.000 0.430 141 I N 0.429 121.018 120.570 0.032 0.000 2.179 141 I HA -0.284 3.934 4.170 0.079 0.000 0.242 141 I C 2.394 178.557 176.117 0.076 0.000 1.088 141 I CA 1.075 62.398 61.300 0.038 0.000 1.357 141 I CB -0.399 37.604 38.000 0.005 0.000 1.051 141 I HN 0.235 nan 8.210 nan 0.000 0.409 142 A N 0.745 123.595 122.820 0.050 0.000 1.933 142 A HA -0.138 4.229 4.320 0.079 0.000 0.218 142 A C 2.289 179.908 177.584 0.058 0.000 1.175 142 A CA 1.343 53.409 52.037 0.048 0.000 0.628 142 A CB -0.769 18.248 19.000 0.029 0.000 0.814 142 A HN 0.389 nan 8.150 nan 0.000 0.444 143 L N -1.583 119.681 121.223 0.068 0.000 2.093 143 L HA -0.176 4.211 4.340 0.079 0.000 0.208 143 L C 2.701 179.613 176.870 0.070 0.000 1.085 143 L CA 1.462 56.340 54.840 0.063 0.000 0.755 143 L CB -0.659 41.440 42.059 0.067 0.000 0.904 143 L HN 0.581 nan 8.230 nan 0.000 0.435 144 H N 0.414 119.492 119.070 0.013 0.000 2.353 144 H HA -0.142 4.461 4.556 0.078 0.000 0.300 144 H C 2.115 177.448 175.328 0.008 0.000 1.090 144 H CA 1.567 57.621 56.048 0.010 0.000 1.327 144 H CB 0.380 30.148 29.762 0.009 0.000 1.383 144 H HN 0.327 nan 8.280 nan 0.000 0.508 145 A N 0.925 123.809 122.820 0.107 0.000 1.972 145 A HA -0.135 4.232 4.320 0.079 0.000 0.219 145 A C 1.492 179.068 177.584 -0.012 0.000 1.169 145 A CA 0.872 52.943 52.037 0.055 0.000 0.635 145 A CB -0.416 18.623 19.000 0.065 0.000 0.810 145 A HN 0.520 nan 8.150 nan 0.000 0.446 146 E N 0.000 120.192 120.200 -0.013 0.000 2.725 146 E HA 0.000 4.397 4.350 0.079 0.000 0.291 146 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 146 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440