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 2own_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLGANASLYS EQHRITYYEC DRTGRATLTT LIDIAVLASE DQSDALGLTT DATA SEQUENCE EXVQSHGVGW VVTQYAIDIT RXPRQDEVVT IAVRGSAYNP YFAYREFWIR DATA SEQUENCE DADGQQLAYI TSIWVXXSQT TRRIVKILPE LVAPYQSEVV XRIPRLPRPI DATA SEQUENCE SFEATDTTIT KPYHVRFFDI DPNRHVNNAH YFDWLVDTLP ATFLLQHDLV DATA SEQUENCE HVDVRYENEV KYGQTVTAHA NILPSEVADQ VTTSHLIEVD DEKCCEVTIQ DATA SEQUENCE WRTLPEPIQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.749 174.700 0.082 0.000 1.109 3 T CA 0.000 62.139 62.100 0.065 0.000 1.349 3 T CB 0.000 68.911 68.868 0.071 0.000 0.612 4 L N 5.322 126.607 121.223 0.104 0.000 2.485 4 L HA 0.575 4.916 4.340 0.002 0.000 0.279 4 L C 1.255 178.244 176.870 0.198 0.000 1.124 4 L CA 1.947 56.859 54.840 0.121 0.000 0.888 4 L CB -0.332 41.771 42.059 0.074 0.000 1.217 4 L HN 1.204 nan 8.230 nan 0.000 0.464 5 G N 3.324 112.219 108.800 0.158 0.000 2.171 5 G HA2 -0.227 3.734 3.960 0.002 0.000 0.238 5 G HA3 -0.227 3.734 3.960 0.002 0.000 0.238 5 G C 0.875 175.853 174.900 0.131 0.000 1.039 5 G CA 0.361 45.559 45.100 0.164 0.000 0.759 5 G HN 1.162 nan 8.290 nan 0.000 0.501 6 A N 0.267 123.145 122.820 0.097 0.000 1.902 6 A HA -0.052 4.269 4.320 0.002 0.000 0.217 6 A C 2.122 179.735 177.584 0.048 0.000 1.181 6 A CA 2.158 54.234 52.037 0.064 0.000 0.623 6 A CB -0.298 18.730 19.000 0.046 0.000 0.818 6 A HN 0.513 nan 8.150 nan 0.000 0.443 7 N N 0.307 119.040 118.700 0.054 0.000 2.515 7 N HA 0.183 4.924 4.740 0.002 0.000 0.185 7 N C 0.545 176.090 175.510 0.058 0.000 1.109 7 N CA 0.736 53.815 53.050 0.047 0.000 0.903 7 N CB -0.472 38.043 38.487 0.047 0.000 0.969 7 N HN 0.483 nan 8.380 nan 0.000 0.450 8 A N 0.357 123.222 122.820 0.075 0.000 2.462 8 A HA 0.319 4.640 4.320 0.002 0.000 0.243 8 A C 0.518 178.140 177.584 0.064 0.000 1.076 8 A CA -0.272 51.815 52.037 0.082 0.000 0.773 8 A CB 0.223 19.281 19.000 0.096 0.000 1.010 8 A HN 0.169 nan 8.150 nan 0.000 0.493 9 S N 0.540 116.283 115.700 0.071 0.000 2.549 9 S HA 0.271 4.742 4.470 0.002 0.000 0.283 9 S C -0.184 174.458 174.600 0.069 0.000 1.320 9 S CA -0.119 58.122 58.200 0.067 0.000 1.058 9 S CB 0.379 63.631 63.200 0.087 0.000 0.882 9 S HN 0.634 nan 8.310 nan 0.000 0.498 10 L N 4.729 125.982 121.223 0.050 0.000 2.276 10 L HA 0.484 4.825 4.340 0.002 0.000 0.286 10 L C -1.086 175.835 176.870 0.086 0.000 1.024 10 L CA -0.506 54.358 54.840 0.040 0.000 0.826 10 L CB 0.397 42.423 42.059 -0.055 0.000 1.211 10 L HN 0.663 nan 8.230 nan 0.000 0.422 11 Y N 4.665 124.965 120.300 0.000 0.000 2.341 11 Y HA 0.703 5.254 4.550 0.002 0.000 0.337 11 Y C -0.198 175.716 175.900 0.023 0.000 1.014 11 Y CA -0.237 57.868 58.100 0.008 0.000 1.111 11 Y CB 1.466 39.931 38.460 0.008 0.000 1.194 11 Y HN 0.745 nan 8.280 nan 0.000 0.462 12 S N 4.759 120.119 115.700 -0.567 0.000 2.599 12 S HA 0.826 5.297 4.470 0.002 0.000 0.287 12 S C -1.363 172.943 174.600 -0.491 0.000 1.105 12 S CA -0.857 57.126 58.200 -0.362 0.000 0.899 12 S CB 2.389 65.486 63.200 -0.170 0.000 1.100 12 S HN 0.814 nan 8.310 nan 0.000 0.482 13 E N 0.697 120.773 120.200 -0.207 0.000 2.412 13 E HA 0.409 4.760 4.350 0.002 0.000 0.279 13 E C -1.547 175.043 176.600 -0.016 0.000 0.984 13 E CA -1.050 55.281 56.400 -0.114 0.000 0.788 13 E CB 1.191 30.873 29.700 -0.030 0.000 1.277 13 E HN 0.685 nan 8.360 nan 0.000 0.455 14 Q N 0.725 120.526 119.800 0.001 0.000 2.230 14 Q HA 0.406 4.747 4.340 0.002 0.000 0.248 14 Q C -1.226 174.823 176.000 0.083 0.000 0.915 14 Q CA -0.654 55.166 55.803 0.027 0.000 0.900 14 Q CB 1.390 30.126 28.738 -0.004 0.000 1.229 14 Q HN 0.526 nan 8.270 nan 0.000 0.439 15 H N 0.788 119.845 119.070 -0.021 0.000 2.877 15 H HA 0.255 4.812 4.556 0.002 0.000 0.347 15 H C -1.439 173.865 175.328 -0.040 0.000 1.042 15 H CA -0.770 55.261 56.048 -0.028 0.000 1.276 15 H CB 1.097 30.840 29.762 -0.032 0.000 1.681 15 H HN 0.339 nan 8.280 nan 0.000 0.521 16 R N 5.956 126.111 120.500 -0.575 0.000 2.234 16 R HA 0.189 4.530 4.340 0.002 0.000 0.324 16 R C -0.839 175.156 176.300 -0.508 0.000 1.054 16 R CA -0.481 55.387 56.100 -0.386 0.000 0.912 16 R CB 0.019 30.159 30.300 -0.267 0.000 1.030 16 R HN 0.609 nan 8.270 nan 0.000 0.455 17 I N 5.486 125.943 120.570 -0.189 0.000 2.436 17 I HA 0.012 4.183 4.170 0.002 0.000 0.289 17 I C 1.117 177.128 176.117 -0.177 0.000 1.083 17 I CA 0.155 61.395 61.300 -0.100 0.000 1.372 17 I CB 0.612 38.594 38.000 -0.031 0.000 1.408 17 I HN 0.593 nan 8.210 nan 0.000 0.516 18 T N 3.543 117.909 114.554 -0.312 0.000 2.902 18 T HA 0.235 4.586 4.350 0.002 0.000 0.280 18 T C 1.323 175.804 174.700 -0.365 0.000 0.992 18 T CA -0.525 61.322 62.100 -0.422 0.000 1.015 18 T CB 0.947 69.233 68.868 -0.970 0.000 1.044 18 T HN 0.539 nan 8.240 nan 0.000 0.520 19 Y N 0.798 121.013 120.300 -0.142 0.000 2.207 19 Y HA -0.188 4.364 4.550 0.003 0.000 0.287 19 Y C 2.140 178.051 175.900 0.018 0.000 1.156 19 Y CA 1.219 59.305 58.100 -0.023 0.000 1.182 19 Y CB -1.493 36.999 38.460 0.052 0.000 0.979 19 Y HN 0.789 nan 8.280 nan 0.000 0.521 20 Y N 0.219 119.972 120.300 -0.912 0.000 2.509 20 Y HA 0.159 4.710 4.550 0.002 0.000 0.293 20 Y C 1.449 177.222 175.900 -0.213 0.000 1.133 20 Y CA 0.670 58.448 58.100 -0.536 0.000 1.283 20 Y CB -0.853 37.217 38.460 -0.650 0.000 1.001 20 Y HN 0.221 nan 8.280 nan 0.000 0.555 21 E N -0.111 119.846 120.200 -0.406 0.000 2.489 21 E HA 0.119 4.470 4.350 0.002 0.000 0.193 21 E C -0.033 176.500 176.600 -0.112 0.000 1.057 21 E CA -0.101 56.166 56.400 -0.221 0.000 0.866 21 E CB 0.106 29.644 29.700 -0.271 0.000 0.916 21 E HN 0.358 nan 8.360 nan 0.000 0.500 22 C N 1.534 120.791 119.300 -0.071 0.000 2.486 22 C HA 0.273 4.734 4.460 0.002 0.000 0.348 22 C C 0.382 175.397 174.990 0.042 0.000 1.203 22 C CA -1.149 57.864 59.018 -0.010 0.000 1.911 22 C CB 1.082 28.829 27.740 0.012 0.000 2.340 22 C HN 0.419 nan 8.230 nan 0.000 0.511 23 D N 0.227 120.659 120.400 0.053 0.000 2.478 23 D HA 0.214 4.855 4.640 0.002 0.000 0.274 23 D C 1.148 177.501 176.300 0.088 0.000 1.234 23 D CA -0.743 53.306 54.000 0.080 0.000 1.069 23 D CB 0.212 41.064 40.800 0.088 0.000 1.113 23 D HN 0.646 nan 8.370 nan 0.000 0.571 24 R N -1.498 119.057 120.500 0.092 0.000 2.241 24 R HA -0.093 4.248 4.340 0.002 0.000 0.224 24 R C 1.328 177.670 176.300 0.069 0.000 1.101 24 R CA 1.575 57.725 56.100 0.084 0.000 0.995 24 R CB -1.103 29.245 30.300 0.081 0.000 0.870 24 R HN 0.563 nan 8.270 nan 0.000 0.463 25 T N -3.030 111.564 114.554 0.066 0.000 3.148 25 T HA 0.219 4.570 4.350 0.002 0.000 0.253 25 T C 1.298 176.025 174.700 0.046 0.000 1.134 25 T CA 0.208 62.340 62.100 0.052 0.000 1.051 25 T CB 0.266 69.166 68.868 0.054 0.000 0.959 25 T HN 0.507 nan 8.240 nan 0.000 0.525 26 G N 1.410 110.241 108.800 0.052 0.000 2.160 26 G HA2 -0.242 3.719 3.960 0.002 0.000 0.251 26 G HA3 -0.242 3.719 3.960 0.002 0.000 0.251 26 G C -0.059 174.858 174.900 0.030 0.000 1.008 26 G CA -0.072 45.056 45.100 0.046 0.000 0.724 26 G HN 0.725 nan 8.290 nan 0.000 0.514 27 R N -0.445 120.070 120.500 0.026 0.000 2.750 27 R HA 0.728 5.069 4.340 0.002 0.000 0.281 27 R C 0.461 176.756 176.300 -0.008 0.000 0.972 27 R CA -0.355 55.749 56.100 0.007 0.000 0.912 27 R CB 1.619 31.927 30.300 0.013 0.000 1.187 27 R HN 0.608 nan 8.270 nan 0.000 0.464 28 A N 1.504 124.302 122.820 -0.037 0.000 2.540 28 A HA 0.149 4.470 4.320 0.002 0.000 0.239 28 A C 0.606 178.141 177.584 -0.082 0.000 1.061 28 A CA 0.059 52.054 52.037 -0.069 0.000 0.758 28 A CB -0.041 18.903 19.000 -0.094 0.000 0.991 28 A HN 0.758 nan 8.150 nan 0.000 0.502 29 T N 0.651 115.151 114.554 -0.090 0.000 2.816 29 T HA 0.411 4.762 4.350 0.002 0.000 0.282 29 T C 1.234 175.801 174.700 -0.221 0.000 0.993 29 T CA -0.436 61.604 62.100 -0.100 0.000 0.994 29 T CB 0.436 69.270 68.868 -0.056 0.000 1.025 29 T HN 0.405 nan 8.240 nan 0.000 0.529 30 L N 0.444 121.484 121.223 -0.305 0.000 2.083 30 L HA -0.091 4.250 4.340 0.002 0.000 0.209 30 L C 3.118 179.589 176.870 -0.665 0.000 1.083 30 L CA 1.442 55.892 54.840 -0.650 0.000 0.752 30 L CB -1.055 40.381 42.059 -1.040 0.000 0.899 30 L HN 0.865 nan 8.230 nan 0.000 0.433 31 T N -1.278 113.070 114.554 -0.344 0.000 2.652 31 T HA -0.218 4.133 4.350 0.002 0.000 0.267 31 T C 1.870 176.407 174.700 -0.271 0.000 1.039 31 T CA 2.069 64.036 62.100 -0.221 0.000 1.153 31 T CB -0.389 68.408 68.868 -0.119 0.000 0.863 31 T HN 0.336 nan 8.240 nan 0.000 0.428 32 T N 2.148 116.561 114.554 -0.236 0.000 2.746 32 T HA -0.040 4.311 4.350 0.002 0.000 0.267 32 T C 1.907 176.432 174.700 -0.292 0.000 1.039 32 T CA 0.857 62.819 62.100 -0.230 0.000 1.142 32 T CB -0.494 68.268 68.868 -0.177 0.000 0.866 32 T HN 0.095 nan 8.240 nan 0.000 0.444 33 L N 1.061 122.079 121.223 -0.342 0.000 2.012 33 L HA -0.062 4.279 4.340 0.002 0.000 0.210 33 L C 2.091 178.690 176.870 -0.452 0.000 1.073 33 L CA 1.629 56.239 54.840 -0.384 0.000 0.748 33 L CB -0.587 41.211 42.059 -0.437 0.000 0.891 33 L HN 0.184 nan 8.230 nan 0.000 0.431 34 I N -0.520 119.737 120.570 -0.521 0.000 2.252 34 I HA -0.233 3.938 4.170 0.002 0.000 0.245 34 I C 2.191 178.092 176.117 -0.360 0.000 1.102 34 I CA 1.111 62.092 61.300 -0.531 0.000 1.385 34 I CB -1.488 36.212 38.000 -0.501 0.000 1.064 34 I HN 0.303 nan 8.210 nan 0.000 0.414 35 D N 1.223 121.445 120.400 -0.295 0.000 2.106 35 D HA -0.199 4.442 4.640 0.002 0.000 0.191 35 D C 2.215 178.382 176.300 -0.222 0.000 0.997 35 D CA 1.690 55.555 54.000 -0.225 0.000 0.834 35 D CB -0.244 40.428 40.800 -0.213 0.000 0.956 35 D HN 0.529 nan 8.370 nan 0.000 0.448 36 I N -1.700 118.696 120.570 -0.291 0.000 2.439 36 I HA -0.033 4.138 4.170 0.002 0.000 0.251 36 I C 2.226 178.235 176.117 -0.180 0.000 1.139 36 I CA 1.081 62.198 61.300 -0.304 0.000 1.438 36 I CB -0.285 37.442 38.000 -0.454 0.000 1.085 36 I HN -0.154 nan 8.210 nan 0.000 0.427 37 A N 1.789 124.462 122.820 -0.244 0.000 1.877 37 A HA -0.082 4.239 4.320 0.002 0.000 0.216 37 A C 2.407 179.974 177.584 -0.027 0.000 1.186 37 A CA 2.137 54.023 52.037 -0.252 0.000 0.620 37 A CB -1.129 17.360 19.000 -0.852 0.000 0.822 37 A HN 0.331 nan 8.150 nan 0.000 0.443 38 V N -0.232 119.627 119.914 -0.092 0.000 2.490 38 V HA -0.211 3.910 4.120 0.002 0.000 0.250 38 V C 2.483 178.613 176.094 0.060 0.000 1.061 38 V CA 1.815 64.161 62.300 0.077 0.000 1.064 38 V CB -0.766 31.102 31.823 0.074 0.000 0.670 38 V HN 0.576 nan 8.190 nan 0.000 0.461 39 L N 1.023 122.250 121.223 0.007 0.000 2.012 39 L HA -0.122 4.219 4.340 0.002 0.000 0.210 39 L C 2.472 179.386 176.870 0.073 0.000 1.073 39 L CA 2.442 57.292 54.840 0.017 0.000 0.748 39 L CB -0.919 41.123 42.059 -0.029 0.000 0.891 39 L HN 0.227 nan 8.230 nan 0.000 0.431 40 A N -1.769 121.123 122.820 0.120 0.000 1.933 40 A HA -0.224 4.097 4.320 0.002 0.000 0.218 40 A C 2.528 180.207 177.584 0.159 0.000 1.175 40 A CA 1.946 54.119 52.037 0.227 0.000 0.628 40 A CB -1.088 18.067 19.000 0.258 0.000 0.814 40 A HN 0.542 nan 8.150 nan 0.000 0.444 41 S N -0.565 115.201 115.700 0.110 0.000 2.355 41 S HA -0.174 4.297 4.470 0.002 0.000 0.222 41 S C 1.900 176.416 174.600 -0.141 0.000 1.031 41 S CA 1.572 59.733 58.200 -0.064 0.000 0.993 41 S CB -0.365 62.823 63.200 -0.019 0.000 0.859 41 S HN 0.656 nan 8.310 nan 0.000 0.453 42 E N 0.339 120.498 120.200 -0.067 0.000 2.110 42 E HA -0.133 4.218 4.350 0.002 0.000 0.193 42 E C 1.604 178.147 176.600 -0.095 0.000 0.988 42 E CA 1.319 57.680 56.400 -0.065 0.000 0.804 42 E CB -0.146 29.546 29.700 -0.014 0.000 0.745 42 E HN 0.543 nan 8.360 nan 0.000 0.458 43 D N 0.420 120.757 120.400 -0.105 0.000 2.149 43 D HA -0.155 4.486 4.640 0.002 0.000 0.201 43 D C 1.882 177.835 176.300 -0.578 0.000 0.972 43 D CA 0.773 54.667 54.000 -0.177 0.000 0.835 43 D CB -0.192 40.636 40.800 0.046 0.000 0.966 43 D HN 0.185 nan 8.370 nan 0.000 0.476 44 Q N 0.650 119.945 119.800 -0.842 0.000 2.050 44 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 44 Q C 1.996 177.788 176.000 -0.347 0.000 0.980 44 Q CA 1.576 56.797 55.803 -0.970 0.000 0.840 44 Q CB 0.110 28.530 28.738 -0.529 0.000 0.898 44 Q HN 0.057 nan 8.270 nan 0.000 0.424 45 S N 1.225 116.838 115.700 -0.146 0.000 2.368 45 S HA -0.151 4.320 4.470 0.002 0.000 0.225 45 S C 1.370 175.921 174.600 -0.083 0.000 1.030 45 S CA 1.400 59.597 58.200 -0.005 0.000 0.999 45 S CB -0.323 62.902 63.200 0.041 0.000 0.844 45 S HN 0.459 nan 8.310 nan 0.000 0.459 46 D N 1.823 122.161 120.400 -0.104 0.000 2.117 46 D HA 0.032 4.673 4.640 0.002 0.000 0.198 46 D C 2.196 178.447 176.300 -0.082 0.000 0.982 46 D CA 1.222 55.178 54.000 -0.074 0.000 0.828 46 D CB -0.558 40.211 40.800 -0.052 0.000 0.967 46 D HN 0.383 nan 8.370 nan 0.000 0.464 47 A N 0.652 123.396 122.820 -0.127 0.000 1.940 47 A HA -0.117 4.204 4.320 0.002 0.000 0.219 47 A C 2.236 179.776 177.584 -0.074 0.000 1.176 47 A CA 0.950 52.935 52.037 -0.087 0.000 0.631 47 A CB -0.714 18.227 19.000 -0.099 0.000 0.814 47 A HN 0.242 nan 8.150 nan 0.000 0.446 48 L N -1.594 119.564 121.223 -0.109 0.000 2.599 48 L HA 0.193 4.534 4.340 0.002 0.000 0.230 48 L C 1.792 178.594 176.870 -0.113 0.000 1.141 48 L CA 0.551 55.320 54.840 -0.118 0.000 0.877 48 L CB -0.150 41.796 42.059 -0.188 0.000 1.009 48 L HN 0.602 nan 8.230 nan 0.000 0.447 49 G N 0.140 108.888 108.800 -0.086 0.000 2.213 49 G HA2 -0.274 3.687 3.960 0.002 0.000 0.236 49 G HA3 -0.274 3.687 3.960 0.002 0.000 0.236 49 G C 0.386 175.251 174.900 -0.058 0.000 0.991 49 G CA -0.280 44.783 45.100 -0.063 0.000 0.629 49 G HN 0.213 nan 8.290 nan 0.000 0.517 50 L N 3.395 124.567 121.223 -0.087 0.000 2.416 50 L HA 0.311 4.652 4.340 0.002 0.000 0.243 50 L C 1.597 178.469 176.870 0.003 0.000 1.373 50 L CA 0.290 55.099 54.840 -0.052 0.000 1.227 50 L CB -0.736 41.252 42.059 -0.118 0.000 1.428 50 L HN 0.458 nan 8.230 nan 0.000 0.425 51 T N -4.219 110.340 114.554 0.009 0.000 2.788 51 T HA 0.077 4.428 4.350 0.002 0.000 0.287 51 T C 1.566 176.295 174.700 0.049 0.000 1.007 51 T CA -0.072 62.040 62.100 0.021 0.000 1.005 51 T CB 1.117 69.992 68.868 0.012 0.000 1.012 51 T HN 0.513 nan 8.240 nan 0.000 0.530 52 T N -2.721 111.864 114.554 0.051 0.000 2.881 52 T HA 0.131 4.482 4.350 0.002 0.000 0.270 52 T C 1.078 175.811 174.700 0.056 0.000 1.068 52 T CA 1.170 63.311 62.100 0.068 0.000 1.131 52 T CB -1.085 67.824 68.868 0.069 0.000 0.871 52 T HN 1.083 nan 8.240 nan 0.000 0.479 56 Q N 1.337 121.170 119.800 0.054 0.000 2.291 56 Q HA -0.136 4.205 4.340 0.002 0.000 0.205 56 Q C 2.177 178.173 176.000 -0.006 0.000 0.970 56 Q CA 1.782 57.601 55.803 0.027 0.000 0.876 56 Q CB -0.095 28.665 28.738 0.037 0.000 0.935 56 Q HN 0.854 nan 8.270 nan 0.000 0.455 57 S N -0.351 115.320 115.700 -0.049 0.000 2.423 57 S HA -0.163 4.308 4.470 0.002 0.000 0.231 57 S C 1.133 175.592 174.600 -0.235 0.000 1.014 57 S CA 1.008 59.114 58.200 -0.158 0.000 0.965 57 S CB -0.367 62.694 63.200 -0.232 0.000 0.785 57 S HN 0.489 nan 8.310 nan 0.000 0.495 58 H N 1.438 120.480 119.070 -0.047 0.000 2.543 58 H HA 0.415 4.972 4.556 0.002 0.000 0.269 58 H C 1.545 176.834 175.328 -0.065 0.000 1.005 58 H CA 0.172 56.184 56.048 -0.060 0.000 1.146 58 H CB -0.443 29.271 29.762 -0.080 0.000 1.353 58 H HN 0.568 nan 8.280 nan 0.000 0.595 59 G N 0.666 109.476 108.800 0.016 0.000 2.221 59 G HA2 -0.235 3.726 3.960 0.002 0.000 0.265 59 G HA3 -0.235 3.726 3.960 0.002 0.000 0.265 59 G C 0.072 174.960 174.900 -0.020 0.000 1.041 59 G CA 0.510 45.608 45.100 -0.003 0.000 0.807 59 G HN 0.564 nan 8.290 nan 0.000 0.502 60 V N -4.065 115.828 119.914 -0.035 0.000 3.188 60 V HA 1.065 5.186 4.120 0.002 0.000 0.305 60 V C 0.201 176.224 176.094 -0.119 0.000 1.232 60 V CA -0.329 61.909 62.300 -0.102 0.000 1.043 60 V CB 1.891 33.603 31.823 -0.184 0.000 1.068 60 V HN 1.782 nan 8.190 nan 0.000 0.439 61 G N -0.481 108.216 108.800 -0.171 0.000 2.759 61 G HA2 0.545 4.506 3.960 0.002 0.000 0.297 61 G HA3 0.545 4.506 3.960 0.002 0.000 0.297 61 G C -1.920 172.901 174.900 -0.131 0.000 1.434 61 G CA -0.752 44.272 45.100 -0.127 0.000 0.980 61 G HN 0.843 nan 8.290 nan 0.000 0.531 62 W N 1.007 122.334 121.300 0.046 0.000 2.253 62 W HA 0.465 5.126 4.660 0.002 0.000 0.322 62 W C 0.039 176.704 176.519 0.243 0.000 1.342 62 W CA -0.264 57.164 57.345 0.138 0.000 1.218 62 W CB 1.540 31.019 29.460 0.033 0.000 1.205 62 W HN 0.233 nan 8.180 nan 0.000 0.551 63 V N 5.424 125.654 119.914 0.527 0.000 2.447 63 V HA 0.133 4.254 4.120 0.002 0.000 0.292 63 V C -0.437 175.687 176.094 0.050 0.000 1.021 63 V CA -1.173 61.254 62.300 0.212 0.000 0.850 63 V CB 1.366 33.219 31.823 0.050 0.000 1.005 63 V HN 0.312 nan 8.190 nan 0.000 0.426 64 V N 5.916 125.506 119.914 -0.539 0.000 2.521 64 V HA 0.187 4.308 4.120 0.002 0.000 0.286 64 V C 1.501 177.234 176.094 -0.602 0.000 1.034 64 V CA 1.383 62.944 62.300 -1.231 0.000 1.045 64 V CB 1.704 32.201 31.823 -2.210 0.000 0.974 64 V HN 1.118 nan 8.190 nan 0.000 0.480 65 T N 3.350 117.702 114.554 -0.337 0.000 3.039 65 T HA 0.279 4.630 4.350 0.002 0.000 0.250 65 T C 0.528 175.211 174.700 -0.027 0.000 1.052 65 T CA 0.158 62.228 62.100 -0.050 0.000 1.125 65 T CB 0.142 69.045 68.868 0.059 0.000 0.908 65 T HN 0.691 nan 8.240 nan 0.000 0.473 66 Q N -0.352 119.319 119.800 -0.215 0.000 2.416 66 Q HA 0.614 4.955 4.340 0.002 0.000 0.281 66 Q C -2.079 173.710 176.000 -0.353 0.000 1.067 66 Q CA -0.949 54.728 55.803 -0.210 0.000 0.809 66 Q CB 2.462 31.127 28.738 -0.121 0.000 1.418 66 Q HN 0.349 nan 8.270 nan 0.000 0.411 67 Y N -0.254 119.984 120.300 -0.103 0.000 2.470 67 Y HA 0.673 5.224 4.550 0.002 0.000 0.341 67 Y C -0.856 174.977 175.900 -0.113 0.000 1.021 67 Y CA -0.794 57.241 58.100 -0.108 0.000 1.025 67 Y CB 2.490 40.892 38.460 -0.097 0.000 1.266 67 Y HN 0.718 nan 8.280 nan 0.000 0.448 68 A N 4.576 127.432 122.820 0.060 0.000 2.357 68 A HA 0.835 5.156 4.320 0.002 0.000 0.295 68 A C -1.312 176.135 177.584 -0.228 0.000 1.121 68 A CA -0.520 51.489 52.037 -0.046 0.000 0.742 68 A CB 0.322 19.340 19.000 0.030 0.000 1.181 68 A HN 0.674 nan 8.150 nan 0.000 0.454 69 I N 2.070 122.387 120.570 -0.421 0.000 2.389 69 I HA 0.307 4.478 4.170 0.002 0.000 0.288 69 I C -1.014 174.708 176.117 -0.658 0.000 0.999 69 I CA -0.582 60.430 61.300 -0.479 0.000 1.129 69 I CB 2.105 39.840 38.000 -0.441 0.000 1.288 69 I HN 0.584 nan 8.210 nan 0.000 0.444 70 D N 7.982 128.173 120.400 -0.348 0.000 2.392 70 D HA 0.447 5.088 4.640 0.002 0.000 0.228 70 D C -0.703 175.557 176.300 -0.066 0.000 1.074 70 D CA -0.210 53.722 54.000 -0.114 0.000 0.838 70 D CB 0.939 41.843 40.800 0.172 0.000 1.067 70 D HN 0.331 nan 8.370 nan 0.000 0.511 71 I N 3.787 124.307 120.570 -0.082 0.000 2.330 71 I HA 0.144 4.315 4.170 0.002 0.000 0.289 71 I C 1.371 177.478 176.117 -0.016 0.000 1.001 71 I CA -0.388 60.867 61.300 -0.075 0.000 1.193 71 I CB 1.817 39.730 38.000 -0.144 0.000 1.345 71 I HN 0.301 nan 8.210 nan 0.000 0.461 72 T N 5.661 120.217 114.554 0.003 0.000 2.814 72 T HA 0.033 4.384 4.350 0.002 0.000 0.254 72 T C 0.709 175.412 174.700 0.005 0.000 1.037 72 T CA 0.941 63.051 62.100 0.018 0.000 1.143 72 T CB 0.108 68.994 68.868 0.029 0.000 0.866 72 T HN 0.704 nan 8.240 nan 0.000 0.431 76 R N 0.438 120.931 120.500 -0.013 0.000 2.532 76 R HA 0.479 4.820 4.340 0.002 0.000 0.272 76 R C 0.169 176.464 176.300 -0.009 0.000 1.032 76 R CA -0.894 55.202 56.100 -0.006 0.000 1.089 76 R CB 0.715 31.014 30.300 -0.001 0.000 1.098 76 R HN 0.498 nan 8.270 nan 0.000 0.526 77 Q N 1.593 121.393 119.800 0.000 0.000 2.315 77 Q HA -0.135 4.206 4.340 0.002 0.000 0.289 77 Q C -0.643 175.356 176.000 -0.001 0.000 1.044 77 Q CA 0.591 56.396 55.803 0.003 0.000 0.920 77 Q CB 0.374 29.135 28.738 0.039 0.000 1.214 77 Q HN 0.569 nan 8.270 nan 0.000 0.392 78 D N 1.272 121.662 120.400 -0.016 0.000 3.079 78 D HA -0.199 4.442 4.640 0.002 0.000 0.214 78 D C -0.579 175.704 176.300 -0.027 0.000 1.145 78 D CA 1.333 55.320 54.000 -0.021 0.000 0.958 78 D CB -0.804 39.996 40.800 0.000 0.000 1.117 78 D HN 0.746 nan 8.370 nan 0.000 0.416 79 E N 0.402 120.586 120.200 -0.026 0.000 2.283 79 E HA 0.338 4.689 4.350 0.002 0.000 0.278 79 E C -0.400 176.183 176.600 -0.029 0.000 1.027 79 E CA -0.496 55.892 56.400 -0.020 0.000 0.843 79 E CB 1.119 30.813 29.700 -0.010 0.000 1.062 79 E HN -0.110 nan 8.360 nan 0.000 0.401 80 V N 6.231 126.131 119.914 -0.025 0.000 2.334 80 V HA 0.144 4.265 4.120 0.002 0.000 0.267 80 V C 0.129 176.221 176.094 -0.002 0.000 1.040 80 V CA -0.516 61.767 62.300 -0.027 0.000 0.866 80 V CB 0.558 32.362 31.823 -0.031 0.000 1.019 80 V HN 0.497 nan 8.190 nan 0.000 0.468 81 V N 2.419 122.346 119.914 0.022 0.000 2.713 81 V HA 0.700 4.821 4.120 0.002 0.000 0.307 81 V C 0.147 176.269 176.094 0.046 0.000 1.052 81 V CA -0.286 62.035 62.300 0.035 0.000 0.967 81 V CB 1.754 33.603 31.823 0.042 0.000 1.019 81 V HN 0.661 nan 8.190 nan 0.000 0.459 82 T N 5.115 119.691 114.554 0.038 0.000 2.758 82 T HA 0.672 5.023 4.350 0.002 0.000 0.285 82 T C -0.416 174.322 174.700 0.064 0.000 0.981 82 T CA 0.113 62.233 62.100 0.034 0.000 0.965 82 T CB 0.634 69.508 68.868 0.011 0.000 0.927 82 T HN 0.569 nan 8.240 nan 0.000 0.448 83 I N 3.503 124.115 120.570 0.070 0.000 2.330 83 I HA 0.508 4.679 4.170 0.002 0.000 0.286 83 I C 0.486 176.689 176.117 0.143 0.000 1.025 83 I CA -0.460 60.909 61.300 0.115 0.000 1.197 83 I CB 0.842 38.897 38.000 0.093 0.000 1.358 83 I HN 0.648 nan 8.210 nan 0.000 0.467 84 A N 5.745 128.699 122.820 0.224 0.000 2.306 84 A HA 0.858 5.179 4.320 0.002 0.000 0.314 84 A C -0.574 177.255 177.584 0.409 0.000 1.164 84 A CA -0.560 51.622 52.037 0.242 0.000 0.822 84 A CB 1.395 20.500 19.000 0.174 0.000 1.130 84 A HN 0.518 nan 8.150 nan 0.000 0.496 85 V N 2.525 122.614 119.914 0.291 0.000 3.007 85 V HA 0.888 5.009 4.120 0.002 0.000 0.311 85 V C -0.732 175.415 176.094 0.088 0.000 1.120 85 V CA -0.773 61.598 62.300 0.118 0.000 0.980 85 V CB 2.103 33.917 31.823 -0.014 0.000 1.033 85 V HN 1.097 nan 8.190 nan 0.000 0.429 86 R N 3.252 123.703 120.500 -0.081 0.000 2.515 86 R HA 0.548 4.889 4.340 0.002 0.000 0.278 86 R C -0.377 175.747 176.300 -0.292 0.000 1.107 86 R CA -0.088 55.973 56.100 -0.065 0.000 0.945 86 R CB 1.826 32.237 30.300 0.185 0.000 1.219 86 R HN 0.987 nan 8.270 nan 0.000 0.434 87 G N 1.915 110.515 108.800 -0.332 0.000 2.915 87 G HA2 0.131 4.092 3.960 0.002 0.000 0.298 87 G HA3 0.131 4.092 3.960 0.002 0.000 0.298 87 G C 0.429 175.264 174.900 -0.109 0.000 0.837 87 G CA -0.387 44.461 45.100 -0.420 0.000 1.752 87 G HN 0.670 nan 8.290 nan 0.000 0.526 88 S N 0.832 116.494 115.700 -0.062 0.000 2.348 88 S HA 0.211 4.682 4.470 0.002 0.000 0.221 88 S C 1.371 176.100 174.600 0.214 0.000 1.033 88 S CA 1.340 59.611 58.200 0.118 0.000 1.010 88 S CB 0.043 63.356 63.200 0.190 0.000 0.891 88 S HN 1.075 nan 8.310 nan 0.000 0.442 89 A N -0.338 122.652 122.820 0.283 0.000 2.564 89 A HA 0.724 5.045 4.320 0.002 0.000 0.291 89 A C -1.807 176.036 177.584 0.431 0.000 1.102 89 A CA -0.861 51.372 52.037 0.326 0.000 0.660 89 A CB 0.757 19.900 19.000 0.239 0.000 1.283 89 A HN 0.557 nan 8.150 nan 0.000 0.430 90 Y N -0.505 119.896 120.300 0.169 0.000 2.641 90 Y HA 0.742 5.293 4.550 0.002 0.000 0.333 90 Y C -0.905 175.095 175.900 0.167 0.000 1.174 90 Y CA -1.120 57.098 58.100 0.196 0.000 1.057 90 Y CB 0.655 39.236 38.460 0.202 0.000 1.322 90 Y HN 1.019 nan 8.280 nan 0.000 0.457 91 N N 0.297 119.112 118.700 0.191 0.000 2.890 91 N HA 0.578 5.319 4.740 0.002 0.000 0.317 91 N C -2.647 172.969 175.510 0.177 0.000 1.355 91 N CA -2.572 50.531 53.050 0.088 0.000 0.803 91 N CB 0.951 39.540 38.487 0.170 0.000 1.465 91 N HN 0.378 nan 8.380 nan 0.000 0.591 92 P HA -0.104 nan 4.420 nan 0.000 0.217 92 P C 0.260 177.361 177.300 -0.332 0.000 1.148 92 P CA 1.788 64.841 63.100 -0.079 0.000 0.834 92 P CB -0.050 31.599 31.700 -0.085 0.000 0.783 93 Y N -4.267 116.021 120.300 -0.019 0.000 2.638 93 Y HA 0.274 4.825 4.550 0.002 0.000 0.275 93 Y C 0.881 176.568 175.900 -0.355 0.000 1.122 93 Y CA -0.328 57.599 58.100 -0.289 0.000 1.266 93 Y CB -0.008 38.103 38.460 -0.581 0.000 1.317 93 Y HN -0.267 nan 8.280 nan 0.000 0.501 94 F N 0.485 120.644 119.950 0.348 0.000 2.450 94 F HA 0.693 5.221 4.527 0.002 0.000 0.332 94 F C 0.128 176.154 175.800 0.377 0.000 1.093 94 F CA -1.512 56.685 58.000 0.328 0.000 1.003 94 F CB 1.131 40.276 39.000 0.242 0.000 1.151 94 F HN -0.202 nan 8.300 nan 0.000 0.474 95 A N 2.620 125.800 122.820 0.601 0.000 2.331 95 A HA 0.557 4.878 4.320 0.002 0.000 0.320 95 A C -1.964 175.867 177.584 0.413 0.000 1.138 95 A CA -0.588 51.729 52.037 0.466 0.000 0.790 95 A CB 0.435 19.619 19.000 0.306 0.000 1.206 95 A HN 0.691 nan 8.150 nan 0.000 0.470 96 Y N 2.666 123.078 120.300 0.187 0.000 2.353 96 Y HA 0.567 5.118 4.550 0.002 0.000 0.340 96 Y C 0.261 176.162 175.900 0.003 0.000 0.972 96 Y CA -0.429 57.739 58.100 0.115 0.000 1.157 96 Y CB 0.670 39.190 38.460 0.100 0.000 1.157 96 Y HN 0.722 nan 8.280 nan 0.000 0.495 97 R N 5.153 125.420 120.500 -0.388 0.000 2.480 97 R HA 0.417 4.758 4.340 0.002 0.000 0.306 97 R C -1.201 174.649 176.300 -0.751 0.000 0.958 97 R CA -0.492 55.264 56.100 -0.573 0.000 0.861 97 R CB 1.085 31.087 30.300 -0.497 0.000 1.171 97 R HN 0.775 nan 8.270 nan 0.000 0.445 98 E N 3.360 123.046 120.200 -0.857 0.000 2.202 98 E HA 0.397 4.748 4.350 0.002 0.000 0.272 98 E C -1.292 174.674 176.600 -1.057 0.000 0.951 98 E CA -0.642 55.223 56.400 -0.890 0.000 0.813 98 E CB 1.641 30.881 29.700 -0.767 0.000 1.151 98 E HN 0.315 nan 8.360 nan 0.000 0.398 99 F N 0.917 120.367 119.950 -0.834 0.000 2.578 99 F HA 0.457 4.985 4.527 0.002 0.000 0.311 99 F C -0.810 174.649 175.800 -0.570 0.000 1.094 99 F CA -0.871 56.852 58.000 -0.462 0.000 0.923 99 F CB 1.459 40.311 39.000 -0.247 0.000 1.230 99 F HN 0.316 nan 8.300 nan 0.000 0.450 100 W N 4.436 125.875 121.300 0.231 0.000 2.715 100 W HA 0.514 5.175 4.660 0.001 0.000 0.331 100 W C -1.370 175.209 176.519 0.100 0.000 1.031 100 W CA -0.690 56.764 57.345 0.181 0.000 1.237 100 W CB 2.086 31.631 29.460 0.140 0.000 1.378 100 W HN 0.142 nan 8.180 nan 0.000 0.454 101 I N 4.253 124.965 120.570 0.236 0.000 2.312 101 I HA 0.418 4.589 4.170 0.002 0.000 0.290 101 I C 0.285 176.476 176.117 0.124 0.000 1.008 101 I CA -0.913 60.460 61.300 0.122 0.000 1.226 101 I CB 1.016 39.027 38.000 0.019 0.000 1.371 101 I HN 0.375 nan 8.210 nan 0.000 0.468 102 R N 3.375 123.935 120.500 0.101 0.000 2.854 102 R HA 0.422 4.763 4.340 0.002 0.000 0.271 102 R C -0.639 175.684 176.300 0.038 0.000 0.996 102 R CA -0.933 55.209 56.100 0.070 0.000 0.961 102 R CB 2.039 32.376 30.300 0.062 0.000 1.182 102 R HN 0.592 nan 8.270 nan 0.000 0.479 103 D N 0.637 121.052 120.400 0.024 0.000 2.433 103 D HA 0.137 4.778 4.640 0.002 0.000 0.255 103 D C 0.862 177.165 176.300 0.005 0.000 1.226 103 D CA -0.437 53.571 54.000 0.012 0.000 1.015 103 D CB 0.437 41.242 40.800 0.008 0.000 1.091 103 D HN 0.455 nan 8.370 nan 0.000 0.527 104 A N -0.090 122.730 122.820 -0.001 0.000 1.978 104 A HA -0.188 4.133 4.320 0.002 0.000 0.220 104 A C 1.439 179.017 177.584 -0.009 0.000 1.170 104 A CA 1.635 53.668 52.037 -0.006 0.000 0.636 104 A CB -0.600 18.395 19.000 -0.008 0.000 0.810 104 A HN 0.582 nan 8.150 nan 0.000 0.448 105 D N -1.569 118.826 120.400 -0.007 0.000 2.340 105 D HA 0.261 4.902 4.640 0.002 0.000 0.220 105 D C 1.395 177.688 176.300 -0.012 0.000 1.039 105 D CA 1.053 55.047 54.000 -0.009 0.000 0.866 105 D CB 0.119 40.914 40.800 -0.007 0.000 0.913 105 D HN 0.618 nan 8.370 nan 0.000 0.523 106 G N 0.399 109.193 108.800 -0.010 0.000 2.175 106 G HA2 -0.306 3.655 3.960 0.002 0.000 0.244 106 G HA3 -0.306 3.655 3.960 0.002 0.000 0.244 106 G C 0.444 175.341 174.900 -0.006 0.000 0.982 106 G CA -0.024 45.068 45.100 -0.014 0.000 0.641 106 G HN 0.303 nan 8.290 nan 0.000 0.527 107 Q N -0.029 119.773 119.800 0.003 0.000 2.332 107 Q HA 0.496 4.837 4.340 0.002 0.000 0.263 107 Q C 0.545 176.563 176.000 0.030 0.000 0.979 107 Q CA 0.143 55.953 55.803 0.011 0.000 0.885 107 Q CB 1.430 30.174 28.738 0.009 0.000 1.218 107 Q HN 0.682 nan 8.270 nan 0.000 0.405 108 Q N 1.570 121.397 119.800 0.044 0.000 2.297 108 Q HA 0.132 4.473 4.340 0.002 0.000 0.267 108 Q C 0.106 176.144 176.000 0.063 0.000 1.006 108 Q CA 0.063 55.916 55.803 0.082 0.000 0.896 108 Q CB 0.345 29.151 28.738 0.114 0.000 1.186 108 Q HN 0.775 nan 8.270 nan 0.000 0.392 109 L N 2.695 123.955 121.223 0.062 0.000 2.269 109 L HA 0.413 4.754 4.340 0.002 0.000 0.200 109 L C 0.473 177.356 176.870 0.021 0.000 1.069 109 L CA 0.364 55.221 54.840 0.029 0.000 0.804 109 L CB 0.204 42.271 42.059 0.013 0.000 0.987 109 L HN 0.663 nan 8.230 nan 0.000 0.468 110 A N -1.340 121.504 122.820 0.039 0.000 2.572 110 A HA 0.584 4.905 4.320 0.002 0.000 0.295 110 A C -2.166 175.472 177.584 0.090 0.000 1.072 110 A CA -0.255 51.788 52.037 0.011 0.000 0.691 110 A CB 1.398 20.342 19.000 -0.094 0.000 1.291 110 A HN 0.099 nan 8.150 nan 0.000 0.404 111 Y N 1.831 122.061 120.300 -0.117 0.000 2.329 111 Y HA 0.714 5.265 4.550 0.002 0.000 0.328 111 Y C -1.371 174.391 175.900 -0.230 0.000 0.992 111 Y CA -1.158 56.821 58.100 -0.202 0.000 1.151 111 Y CB 1.134 39.522 38.460 -0.119 0.000 1.150 111 Y HN 0.583 nan 8.280 nan 0.000 0.450 112 I N 6.253 126.425 120.570 -0.663 0.000 2.433 112 I HA 0.455 4.626 4.170 0.002 0.000 0.292 112 I C -0.341 175.426 176.117 -0.582 0.000 1.001 112 I CA -0.804 60.183 61.300 -0.522 0.000 1.119 112 I CB 2.227 40.022 38.000 -0.343 0.000 1.289 112 I HN 0.700 nan 8.210 nan 0.000 0.438 113 T N 1.829 116.117 114.554 -0.442 0.000 2.912 113 T HA 0.832 5.183 4.350 0.002 0.000 0.288 113 T C -0.331 174.357 174.700 -0.019 0.000 1.030 113 T CA -0.682 61.236 62.100 -0.304 0.000 1.020 113 T CB 1.911 70.681 68.868 -0.164 0.000 1.056 113 T HN 0.702 nan 8.240 nan 0.000 0.480 114 S N 1.295 116.981 115.700 -0.023 0.000 2.588 114 S HA 0.715 5.186 4.470 0.002 0.000 0.269 114 S C -1.563 173.067 174.600 0.050 0.000 1.157 114 S CA -1.088 57.099 58.200 -0.022 0.000 0.824 114 S CB 1.337 64.531 63.200 -0.010 0.000 1.126 114 S HN 0.756 nan 8.310 nan 0.000 0.464 115 I N 1.106 121.627 120.570 -0.081 0.000 2.465 115 I HA 0.546 4.717 4.170 0.002 0.000 0.291 115 I C -1.424 174.663 176.117 -0.051 0.000 1.014 115 I CA -0.493 60.867 61.300 0.099 0.000 1.093 115 I CB 1.470 39.526 38.000 0.093 0.000 1.267 115 I HN 0.867 nan 8.210 nan 0.000 0.431 116 W N 5.545 126.947 121.300 0.170 0.000 2.844 116 W HA 0.714 5.374 4.660 0.001 0.000 0.340 116 W C -0.158 176.593 176.519 0.387 0.000 1.093 116 W CA -0.668 56.810 57.345 0.222 0.000 1.212 116 W CB 1.717 31.259 29.460 0.136 0.000 1.422 116 W HN 0.351 nan 8.180 nan 0.000 0.515 121 Q N 1.771 121.572 119.800 0.001 0.000 2.049 121 Q HA 0.039 4.380 4.340 0.002 0.000 0.198 121 Q C 2.225 178.243 176.000 0.030 0.000 0.971 121 Q CA 2.374 58.192 55.803 0.025 0.000 0.833 121 Q CB -1.077 27.677 28.738 0.026 0.000 0.896 121 Q HN 0.972 nan 8.270 nan 0.000 0.434 122 T N -0.223 114.342 114.554 0.018 0.000 2.739 122 T HA -0.090 4.261 4.350 0.002 0.000 0.249 122 T C 1.975 176.686 174.700 0.019 0.000 1.050 122 T CA 2.025 64.136 62.100 0.018 0.000 1.165 122 T CB -0.834 68.041 68.868 0.011 0.000 0.872 122 T HN 0.248 nan 8.240 nan 0.000 0.411 123 T N 0.444 115.006 114.554 0.013 0.000 2.915 123 T HA 0.012 4.363 4.350 0.002 0.000 0.269 123 T C 0.769 175.479 174.700 0.017 0.000 1.071 123 T CA 1.410 63.519 62.100 0.014 0.000 1.132 123 T CB -0.393 68.480 68.868 0.010 0.000 0.878 123 T HN 0.494 nan 8.240 nan 0.000 0.479 124 R N -0.894 119.616 120.500 0.017 0.000 3.332 124 R HA -0.094 4.247 4.340 0.002 0.000 0.263 124 R C 0.012 176.321 176.300 0.015 0.000 1.053 124 R CA 1.068 57.179 56.100 0.020 0.000 0.705 124 R CB -3.202 27.118 30.300 0.033 0.000 1.166 124 R HN 1.016 nan 8.270 nan 0.000 0.427 125 R N -0.567 119.938 120.500 0.009 0.000 2.854 125 R HA 0.855 5.196 4.340 0.002 0.000 0.271 125 R C -0.022 176.281 176.300 0.005 0.000 0.994 125 R CA -0.454 55.652 56.100 0.009 0.000 0.945 125 R CB 0.679 30.987 30.300 0.012 0.000 1.194 125 R HN 0.243 nan 8.270 nan 0.000 0.476 126 I N 2.538 123.114 120.570 0.010 0.000 2.357 126 I HA 0.131 4.302 4.170 0.002 0.000 0.300 126 I C 0.972 177.134 176.117 0.076 0.000 1.159 126 I CA -0.166 61.144 61.300 0.017 0.000 1.339 126 I CB 0.004 37.995 38.000 -0.016 0.000 1.458 126 I HN 0.535 nan 8.210 nan 0.000 0.577 127 V N 3.257 123.184 119.914 0.022 0.000 3.214 127 V HA 0.410 4.531 4.120 0.002 0.000 0.306 127 V C 0.608 176.656 176.094 -0.077 0.000 1.078 127 V CA -1.087 61.211 62.300 -0.003 0.000 1.077 127 V CB 0.511 32.294 31.823 -0.065 0.000 1.121 127 V HN 0.518 nan 8.190 nan 0.000 0.468 128 K N 1.736 122.006 120.400 -0.217 0.000 2.258 128 K HA 0.440 4.761 4.320 0.002 0.000 0.264 128 K C -0.298 176.114 176.600 -0.314 0.000 1.007 128 K CA -0.229 55.768 56.287 -0.484 0.000 0.941 128 K CB 0.712 32.926 32.500 -0.476 0.000 0.966 128 K HN 0.592 nan 8.250 nan 0.000 0.480 129 I N 3.687 124.089 120.570 -0.279 0.000 2.533 129 I HA -0.021 4.150 4.170 0.002 0.000 0.284 129 I C 0.169 176.192 176.117 -0.156 0.000 1.109 129 I CA -0.157 61.031 61.300 -0.187 0.000 1.412 129 I CB 0.159 38.166 38.000 0.011 0.000 1.396 129 I HN 0.280 nan 8.210 nan 0.000 0.543 130 L N 9.433 130.528 121.223 -0.213 0.000 2.313 130 L HA 0.184 4.525 4.340 0.002 0.000 0.282 130 L C -1.026 175.746 176.870 -0.163 0.000 1.092 130 L CA -1.390 53.339 54.840 -0.186 0.000 0.831 130 L CB 0.463 42.372 42.059 -0.251 0.000 1.159 130 L HN 0.452 nan 8.230 nan 0.000 0.442 131 P HA -0.197 nan 4.420 nan 0.000 0.220 131 P C 1.035 178.257 177.300 -0.130 0.000 1.148 131 P CA 1.135 64.181 63.100 -0.089 0.000 0.803 131 P CB 0.176 31.896 31.700 0.035 0.000 0.782 132 E N 0.720 120.834 120.200 -0.143 0.000 2.110 132 E HA -0.135 4.216 4.350 0.002 0.000 0.193 132 E C 1.959 178.442 176.600 -0.196 0.000 0.988 132 E CA 0.899 57.202 56.400 -0.161 0.000 0.804 132 E CB -1.112 28.482 29.700 -0.177 0.000 0.745 132 E HN 0.249 nan 8.360 nan 0.000 0.458 133 L N 0.898 122.000 121.223 -0.202 0.000 2.478 133 L HA 0.010 4.351 4.340 0.002 0.000 0.223 133 L C 1.867 178.709 176.870 -0.048 0.000 1.140 133 L CA 0.108 54.873 54.840 -0.124 0.000 0.842 133 L CB 0.229 42.230 42.059 -0.095 0.000 0.953 133 L HN 0.082 nan 8.230 nan 0.000 0.452 134 V N -1.084 118.757 119.914 -0.122 0.000 3.307 134 V HA 0.144 4.265 4.120 0.002 0.000 0.244 134 V C 2.537 178.514 176.094 -0.194 0.000 1.196 134 V CA 0.957 63.181 62.300 -0.127 0.000 1.132 134 V CB 0.289 31.853 31.823 -0.431 0.000 0.875 134 V HN 0.299 nan 8.190 nan 0.000 0.468 135 A N 1.373 124.081 122.820 -0.187 0.000 1.903 135 A HA -0.197 4.124 4.320 0.002 0.000 0.219 135 A C 0.475 177.980 177.584 -0.132 0.000 1.191 135 A CA 2.552 54.528 52.037 -0.102 0.000 0.638 135 A CB -2.006 16.949 19.000 -0.075 0.000 0.823 135 A HN 0.529 nan 8.150 nan 0.000 0.451 136 P HA -0.155 nan 4.420 nan 0.000 0.218 136 P C 0.597 177.759 177.300 -0.231 0.000 1.146 136 P CA 1.107 64.039 63.100 -0.279 0.000 0.813 136 P CB -0.205 31.252 31.700 -0.406 0.000 0.778 137 Y N -0.799 119.450 120.300 -0.086 0.000 2.516 137 Y HA 0.014 4.565 4.550 0.002 0.000 0.291 137 Y C 1.082 176.960 175.900 -0.037 0.000 1.131 137 Y CA 0.157 58.204 58.100 -0.089 0.000 1.281 137 Y CB -1.155 37.216 38.460 -0.150 0.000 1.013 137 Y HN 0.032 nan 8.280 nan 0.000 0.554 138 Q N -0.232 119.632 119.800 0.107 0.000 2.493 138 Q HA -0.166 4.175 4.340 0.002 0.000 0.278 138 Q C -0.425 175.661 176.000 0.144 0.000 1.216 138 Q CA 0.439 56.302 55.803 0.099 0.000 0.875 138 Q CB -2.093 26.687 28.738 0.071 0.000 1.262 138 Q HN 0.272 nan 8.270 nan 0.000 0.468 139 S N 1.424 117.244 115.700 0.200 0.000 2.548 139 S HA 0.215 4.686 4.470 0.002 0.000 0.277 139 S C 0.427 175.222 174.600 0.325 0.000 1.315 139 S CA -0.490 57.872 58.200 0.270 0.000 1.050 139 S CB 0.736 64.140 63.200 0.340 0.000 0.918 139 S HN 0.338 nan 8.310 nan 0.000 0.497 140 E N 1.282 121.614 120.200 0.221 0.000 2.354 140 E HA 0.339 4.690 4.350 0.002 0.000 0.269 140 E C -0.980 175.604 176.600 -0.026 0.000 1.036 140 E CA -0.847 55.621 56.400 0.113 0.000 0.876 140 E CB 0.503 30.247 29.700 0.073 0.000 1.009 140 E HN 0.231 nan 8.360 nan 0.000 0.416 141 V N 3.943 123.758 119.914 -0.165 0.000 2.432 141 V HA 0.248 4.369 4.120 0.002 0.000 0.271 141 V C 0.509 176.470 176.094 -0.221 0.000 1.046 141 V CA -0.323 61.717 62.300 -0.432 0.000 0.945 141 V CB 0.389 32.014 31.823 -0.330 0.000 0.992 141 V HN 0.648 nan 8.190 nan 0.000 0.471 145 I N 3.258 123.787 120.570 -0.068 0.000 2.328 145 I HA 0.393 4.564 4.170 0.002 0.000 0.287 145 I C -1.964 174.045 176.117 -0.179 0.000 1.012 145 I CA -1.913 59.294 61.300 -0.156 0.000 1.195 145 I CB 1.830 39.779 38.000 -0.086 0.000 1.350 145 I HN 0.557 nan 8.210 nan 0.000 0.464 146 P HA 0.056 nan 4.420 nan 0.000 0.266 146 P C -0.190 177.029 177.300 -0.135 0.000 1.193 146 P CA -0.277 62.732 63.100 -0.151 0.000 0.770 146 P CB 0.471 32.087 31.700 -0.140 0.000 0.836 147 R N 2.188 122.632 120.500 -0.094 0.000 2.401 147 R HA 0.149 4.490 4.340 0.002 0.000 0.299 147 R C -0.259 176.016 176.300 -0.043 0.000 1.064 147 R CA -0.502 55.549 56.100 -0.082 0.000 1.000 147 R CB -0.003 30.255 30.300 -0.070 0.000 0.973 147 R HN 0.303 nan 8.270 nan 0.000 0.438 148 L N 6.572 127.780 121.223 -0.026 0.000 2.464 148 L HA 0.244 4.585 4.340 0.002 0.000 0.264 148 L C -1.859 175.023 176.870 0.020 0.000 1.199 148 L CA -1.626 53.227 54.840 0.022 0.000 0.818 148 L CB 0.132 42.215 42.059 0.039 0.000 1.102 148 L HN 0.574 nan 8.230 nan 0.000 0.473 149 P HA 0.110 nan 4.420 nan 0.000 0.262 149 P C -0.664 176.656 177.300 0.034 0.000 1.199 149 P CA 0.041 63.166 63.100 0.042 0.000 0.763 149 P CB 0.278 32.020 31.700 0.070 0.000 0.790 150 R N 4.971 125.478 120.500 0.012 0.000 2.490 150 R HA 0.281 4.622 4.340 0.002 0.000 0.280 150 R C -1.942 174.371 176.300 0.021 0.000 1.077 150 R CA -1.377 54.727 56.100 0.006 0.000 1.065 150 R CB -0.243 30.055 30.300 -0.003 0.000 1.003 150 R HN 0.382 nan 8.270 nan 0.000 0.470 151 P HA 0.090 nan 4.420 nan 0.000 0.274 151 P C -0.165 177.164 177.300 0.049 0.000 1.246 151 P CA -0.291 62.835 63.100 0.045 0.000 0.795 151 P CB 0.488 32.210 31.700 0.037 0.000 1.006 152 I N 0.197 120.808 120.570 0.069 0.000 2.648 152 I HA -0.031 4.140 4.170 0.002 0.000 0.284 152 I C 1.109 177.272 176.117 0.076 0.000 1.153 152 I CA 0.234 61.569 61.300 0.058 0.000 1.426 152 I CB 0.259 38.293 38.000 0.057 0.000 1.381 152 I HN 0.279 nan 8.210 nan 0.000 0.571 153 S N 6.670 122.399 115.700 0.047 0.000 2.443 153 S HA 0.094 4.565 4.470 0.002 0.000 0.284 153 S C -0.235 174.405 174.600 0.067 0.000 1.206 153 S CA -0.502 57.734 58.200 0.059 0.000 1.074 153 S CB -0.309 62.906 63.200 0.025 0.000 0.963 153 S HN 0.329 nan 8.310 nan 0.000 0.501 154 F N 4.974 124.920 119.950 -0.006 0.000 2.578 154 F HA 0.187 4.715 4.527 0.002 0.000 0.381 154 F C 0.560 176.338 175.800 -0.036 0.000 1.069 154 F CA 0.464 58.455 58.000 -0.015 0.000 1.231 154 F CB 0.386 39.384 39.000 -0.003 0.000 1.086 154 F HN 0.584 nan 8.300 nan 0.000 0.564 155 E N 5.240 124.989 120.200 -0.751 0.000 2.216 155 E HA 0.494 4.845 4.350 0.002 0.000 0.260 155 E C -0.830 175.291 176.600 -0.798 0.000 0.880 155 E CA -1.054 55.031 56.400 -0.526 0.000 0.765 155 E CB 1.531 31.055 29.700 -0.293 0.000 1.174 155 E HN 0.725 nan 8.360 nan 0.000 0.417 156 A N 2.684 125.212 122.820 -0.486 0.000 2.425 156 A HA 0.476 4.797 4.320 0.002 0.000 0.249 156 A C 0.398 177.862 177.584 -0.200 0.000 1.084 156 A CA 0.003 51.868 52.037 -0.287 0.000 0.781 156 A CB 0.311 19.276 19.000 -0.058 0.000 1.019 156 A HN 0.619 nan 8.150 nan 0.000 0.490 157 T N -1.504 112.962 114.554 -0.147 0.000 2.831 157 T HA 0.478 4.829 4.350 0.002 0.000 0.287 157 T C 0.624 175.295 174.700 -0.049 0.000 1.070 157 T CA 0.075 62.116 62.100 -0.098 0.000 1.010 157 T CB 1.221 70.023 68.868 -0.109 0.000 1.264 157 T HN 0.614 nan 8.240 nan 0.000 0.532 158 D N 0.546 120.923 120.400 -0.038 0.000 2.182 158 D HA -0.154 4.487 4.640 0.002 0.000 0.201 158 D C 1.651 177.943 176.300 -0.012 0.000 0.986 158 D CA 2.011 55.999 54.000 -0.020 0.000 0.847 158 D CB -1.058 39.731 40.800 -0.020 0.000 0.942 158 D HN 0.761 nan 8.370 nan 0.000 0.467 159 T N -3.488 111.054 114.554 -0.020 0.000 3.144 159 T HA 0.115 4.466 4.350 0.002 0.000 0.249 159 T C 0.608 175.304 174.700 -0.006 0.000 1.089 159 T CA -0.445 61.646 62.100 -0.015 0.000 0.989 159 T CB -0.641 68.212 68.868 -0.025 0.000 0.992 159 T HN -0.084 nan 8.240 nan 0.000 0.540 160 T N 3.359 117.922 114.554 0.014 0.000 2.902 160 T HA 0.317 4.668 4.350 0.002 0.000 0.301 160 T C 0.313 175.067 174.700 0.090 0.000 1.012 160 T CA -0.105 62.040 62.100 0.075 0.000 1.151 160 T CB 0.143 69.099 68.868 0.148 0.000 0.946 160 T HN 0.363 nan 8.240 nan 0.000 0.542 161 I N 3.671 124.290 120.570 0.081 0.000 2.352 161 I HA 0.213 4.384 4.170 0.002 0.000 0.290 161 I C 0.559 176.730 176.117 0.089 0.000 1.036 161 I CA -0.209 61.123 61.300 0.052 0.000 1.336 161 I CB 0.725 38.728 38.000 0.006 0.000 1.407 161 I HN 0.517 nan 8.210 nan 0.000 0.497 162 T N 6.575 121.163 114.554 0.056 0.000 2.824 162 T HA 0.475 4.826 4.350 0.002 0.000 0.282 162 T C -0.485 174.160 174.700 -0.093 0.000 0.993 162 T CA -0.904 61.186 62.100 -0.016 0.000 0.967 162 T CB 1.489 70.394 68.868 0.062 0.000 0.960 162 T HN 0.446 nan 8.240 nan 0.000 0.441 163 K N 3.441 123.744 120.400 -0.162 0.000 2.482 163 K HA 0.500 4.821 4.320 0.002 0.000 0.251 163 K C -2.860 173.488 176.600 -0.419 0.000 0.936 163 K CA -2.096 54.030 56.287 -0.269 0.000 0.791 163 K CB 2.654 34.985 32.500 -0.283 0.000 1.213 163 K HN 0.303 nan 8.250 nan 0.000 0.428 164 P HA 0.271 nan 4.420 nan 0.000 0.286 164 P C -1.453 175.377 177.300 -0.784 0.000 1.261 164 P CA -0.372 62.424 63.100 -0.507 0.000 0.821 164 P CB 0.646 32.114 31.700 -0.387 0.000 1.013 165 Y N -0.072 119.913 120.300 -0.526 0.000 2.492 165 Y HA 0.382 4.933 4.550 0.001 0.000 0.346 165 Y C 0.417 175.890 175.900 -0.712 0.000 0.997 165 Y CA -0.524 57.241 58.100 -0.559 0.000 1.025 165 Y CB 1.790 39.744 38.460 -0.844 0.000 1.263 165 Y HN 0.401 nan 8.280 nan 0.000 0.454 166 H N 0.477 119.443 119.070 -0.175 0.000 2.458 166 H HA 0.514 5.071 4.556 0.002 0.000 0.330 166 H C -0.759 174.496 175.328 -0.121 0.000 1.111 166 H CA -0.879 55.063 56.048 -0.176 0.000 1.245 166 H CB 1.255 30.942 29.762 -0.126 0.000 1.456 166 H HN 0.361 nan 8.280 nan 0.000 0.488 167 V N 4.582 124.474 119.914 -0.037 0.000 2.470 167 V HA 0.155 4.276 4.120 0.002 0.000 0.276 167 V C 0.685 176.857 176.094 0.129 0.000 1.040 167 V CA -0.140 62.214 62.300 0.090 0.000 1.008 167 V CB 0.061 31.930 31.823 0.077 0.000 0.990 167 V HN 0.706 nan 8.190 nan 0.000 0.477 168 R N 2.547 123.173 120.500 0.211 0.000 2.553 168 R HA 0.338 4.679 4.340 0.002 0.000 0.263 168 R C 0.895 177.397 176.300 0.338 0.000 1.066 168 R CA -0.650 55.581 56.100 0.219 0.000 1.135 168 R CB 0.691 31.070 30.300 0.133 0.000 1.148 168 R HN 0.641 nan 8.270 nan 0.000 0.558 169 F N 0.922 120.971 119.950 0.165 0.000 2.095 169 F HA -0.180 4.348 4.527 0.002 0.000 0.298 169 F C 1.338 177.187 175.800 0.081 0.000 1.104 169 F CA 1.578 59.596 58.000 0.030 0.000 1.232 169 F CB -0.015 38.884 39.000 -0.168 0.000 0.987 169 F HN 0.391 nan 8.300 nan 0.000 0.475 170 F N 0.762 120.754 119.950 0.071 0.000 2.546 170 F HA -0.105 4.422 4.527 0.001 0.000 0.298 170 F C 2.127 177.841 175.800 -0.144 0.000 1.120 170 F CA 0.588 58.551 58.000 -0.061 0.000 1.456 170 F CB -1.355 37.667 39.000 0.036 0.000 1.088 170 F HN 0.052 nan 8.300 nan 0.000 0.572 171 D N 0.350 120.757 120.400 0.011 0.000 2.219 171 D HA -0.065 4.576 4.640 0.002 0.000 0.205 171 D C 0.716 177.073 176.300 0.096 0.000 0.970 171 D CA 0.838 54.799 54.000 -0.064 0.000 0.851 171 D CB -0.032 40.797 40.800 0.049 0.000 0.943 171 D HN 0.159 nan 8.370 nan 0.000 0.488 172 I N 3.374 123.947 120.570 0.005 0.000 2.308 172 I HA 0.011 4.182 4.170 0.002 0.000 0.293 172 I C 0.644 176.723 176.117 -0.063 0.000 1.078 172 I CA -0.785 60.494 61.300 -0.035 0.000 1.292 172 I CB 0.392 38.297 38.000 -0.159 0.000 1.423 172 I HN -0.117 nan 8.210 nan 0.000 0.493 173 D N 7.510 127.932 120.400 0.037 0.000 2.398 173 D HA 0.176 4.817 4.640 0.002 0.000 0.247 173 D C -1.845 174.459 176.300 0.006 0.000 1.227 173 D CA -1.797 52.224 54.000 0.036 0.000 0.980 173 D CB 0.170 41.019 40.800 0.082 0.000 1.106 173 D HN 0.133 nan 8.370 nan 0.000 0.493 174 P HA -0.197 nan 4.420 nan 0.000 0.219 174 P C 0.622 177.937 177.300 0.026 0.000 1.149 174 P CA 1.586 64.694 63.100 0.013 0.000 0.835 174 P CB -0.183 31.532 31.700 0.025 0.000 0.778 175 N N -1.182 117.557 118.700 0.065 0.000 2.370 175 N HA -0.029 4.712 4.740 0.002 0.000 0.198 175 N C -0.030 175.507 175.510 0.045 0.000 1.156 175 N CA -0.029 53.088 53.050 0.113 0.000 0.839 175 N CB -0.747 37.860 38.487 0.201 0.000 0.989 175 N HN 0.017 nan 8.380 nan 0.000 0.468 176 R N -1.301 119.151 120.500 -0.080 0.000 3.651 176 R HA -0.192 4.149 4.340 0.002 0.000 0.292 176 R C -1.038 174.972 176.300 -0.485 0.000 1.161 176 R CA 0.854 56.803 56.100 -0.252 0.000 0.787 176 R CB -2.721 27.427 30.300 -0.255 0.000 1.249 176 R HN 0.625 nan 8.270 nan 0.000 0.476 177 H N -2.197 116.893 119.070 0.033 0.000 2.961 177 H HA 0.374 4.931 4.556 0.002 0.000 0.371 177 H C -0.427 174.953 175.328 0.086 0.000 1.190 177 H CA -0.905 55.182 56.048 0.065 0.000 1.138 177 H CB 1.610 31.414 29.762 0.070 0.000 1.816 177 H HN -0.100 nan 8.280 nan 0.000 0.551 178 V N 2.606 122.674 119.914 0.256 0.000 2.425 178 V HA -0.068 4.053 4.120 0.002 0.000 0.276 178 V C 0.527 176.777 176.094 0.260 0.000 1.017 178 V CA -0.213 62.236 62.300 0.248 0.000 1.062 178 V CB -0.422 31.571 31.823 0.284 0.000 0.997 178 V HN 0.670 nan 8.190 nan 0.000 0.476 179 N N 5.426 124.267 118.700 0.234 0.000 2.411 179 N HA -0.069 4.672 4.740 0.002 0.000 0.261 179 N C 1.539 177.144 175.510 0.159 0.000 1.248 179 N CA 0.625 53.775 53.050 0.167 0.000 0.885 179 N CB 0.335 38.915 38.487 0.156 0.000 1.062 179 N HN 0.770 nan 8.380 nan 0.000 0.471 180 N N 3.540 122.248 118.700 0.013 0.000 2.205 180 N HA -0.241 4.500 4.740 0.002 0.000 0.186 180 N C 1.200 176.718 175.510 0.013 0.000 1.015 180 N CA 1.312 54.276 53.050 -0.144 0.000 0.862 180 N CB -0.267 37.886 38.487 -0.556 0.000 0.986 180 N HN 0.536 nan 8.380 nan 0.000 0.429 181 A N 1.755 124.564 122.820 -0.018 0.000 1.933 181 A HA -0.178 4.143 4.320 0.002 0.000 0.218 181 A C 1.854 179.391 177.584 -0.079 0.000 1.175 181 A CA 1.085 53.104 52.037 -0.030 0.000 0.628 181 A CB -0.907 17.967 19.000 -0.210 0.000 0.814 181 A HN 0.405 nan 8.150 nan 0.000 0.444 182 H N -2.076 116.952 119.070 -0.070 0.000 2.518 182 H HA -0.119 4.438 4.556 0.002 0.000 0.289 182 H C 1.650 176.488 175.328 -0.816 0.000 1.051 182 H CA 1.382 57.230 56.048 -0.335 0.000 1.280 182 H CB -0.264 29.312 29.762 -0.309 0.000 1.380 182 H HN 0.674 nan 8.280 nan 0.000 0.566 183 Y N -0.076 119.765 120.300 -0.766 0.000 2.207 183 Y HA -0.197 4.354 4.550 0.002 0.000 0.287 183 Y C 2.243 177.745 175.900 -0.663 0.000 1.156 183 Y CA 0.844 58.417 58.100 -0.879 0.000 1.182 183 Y CB -0.854 37.341 38.460 -0.442 0.000 0.979 183 Y HN 0.071 nan 8.280 nan 0.000 0.521 184 F N 0.296 120.125 119.950 -0.202 0.000 2.269 184 F HA -0.211 4.317 4.527 0.002 0.000 0.301 184 F C 1.956 177.646 175.800 -0.183 0.000 1.082 184 F CA 1.292 59.183 58.000 -0.181 0.000 1.360 184 F CB -0.515 38.378 39.000 -0.178 0.000 1.041 184 F HN 0.071 nan 8.300 nan 0.000 0.512 185 D N -0.682 119.640 120.400 -0.131 0.000 2.117 185 D HA -0.194 4.447 4.640 0.002 0.000 0.197 185 D C 2.157 178.367 176.300 -0.151 0.000 0.987 185 D CA 1.230 55.160 54.000 -0.117 0.000 0.829 185 D CB -0.489 40.221 40.800 -0.150 0.000 0.961 185 D HN 0.282 nan 8.370 nan 0.000 0.460 186 W N 0.992 122.071 121.300 -0.367 0.000 2.441 186 W HA 0.129 4.790 4.660 0.001 0.000 0.302 186 W C 2.378 178.661 176.519 -0.393 0.000 1.191 186 W CA -0.138 56.681 57.345 -0.876 0.000 1.327 186 W CB -1.362 27.539 29.460 -0.932 0.000 1.128 186 W HN 0.002 nan 8.180 nan 0.000 0.522 187 L N 0.124 121.344 121.223 -0.004 0.000 1.989 187 L HA -0.247 4.094 4.340 0.002 0.000 0.211 187 L C 2.389 179.321 176.870 0.103 0.000 1.071 187 L CA 1.366 56.204 54.840 -0.002 0.000 0.749 187 L CB -1.423 40.489 42.059 -0.245 0.000 0.890 187 L HN -0.236 nan 8.230 nan 0.000 0.431 188 V N -0.386 119.609 119.914 0.135 0.000 2.358 188 V HA -0.285 3.836 4.120 0.002 0.000 0.246 188 V C 2.090 178.333 176.094 0.248 0.000 1.047 188 V CA 2.028 64.482 62.300 0.257 0.000 1.035 188 V CB -0.534 31.453 31.823 0.274 0.000 0.658 188 V HN 0.468 nan 8.190 nan 0.000 0.452 189 D N -0.045 120.483 120.400 0.212 0.000 2.263 189 D HA -0.151 4.490 4.640 0.002 0.000 0.208 189 D C 2.048 178.530 176.300 0.304 0.000 0.971 189 D CA 1.429 55.585 54.000 0.260 0.000 0.867 189 D CB -0.032 40.954 40.800 0.311 0.000 0.929 189 D HN 0.410 nan 8.370 nan 0.000 0.492 190 T N 0.081 114.825 114.554 0.316 0.000 2.759 190 T HA -0.098 4.253 4.350 0.002 0.000 0.269 190 T C 0.920 175.707 174.700 0.145 0.000 1.042 190 T CA 0.544 62.805 62.100 0.268 0.000 1.140 190 T CB -0.117 68.910 68.868 0.266 0.000 0.864 190 T HN 0.145 nan 8.240 nan 0.000 0.455 191 L N 2.940 124.240 121.223 0.129 0.000 2.417 191 L HA 0.283 4.624 4.340 0.002 0.000 0.268 191 L C -1.910 175.001 176.870 0.069 0.000 1.158 191 L CA -2.158 52.682 54.840 -0.000 0.000 0.819 191 L CB 0.146 42.144 42.059 -0.101 0.000 1.112 191 L HN 0.027 nan 8.230 nan 0.000 0.458 192 P HA 0.092 nan 4.420 nan 0.000 0.276 192 P C 0.033 177.412 177.300 0.132 0.000 1.244 192 P CA -0.439 62.717 63.100 0.092 0.000 0.801 192 P CB 1.207 32.950 31.700 0.072 0.000 1.006 193 A N 2.257 125.145 122.820 0.113 0.000 1.978 193 A HA -0.194 4.127 4.320 0.002 0.000 0.220 193 A C 2.049 179.691 177.584 0.097 0.000 1.170 193 A CA 2.647 54.748 52.037 0.107 0.000 0.636 193 A CB -2.094 16.959 19.000 0.088 0.000 0.810 193 A HN 0.701 nan 8.150 nan 0.000 0.448 194 T N -3.307 111.305 114.554 0.096 0.000 2.833 194 T HA -0.175 4.176 4.350 0.002 0.000 0.269 194 T C 1.674 176.440 174.700 0.109 0.000 1.054 194 T CA 1.501 63.651 62.100 0.085 0.000 1.135 194 T CB -0.485 68.430 68.868 0.078 0.000 0.869 194 T HN 0.394 nan 8.240 nan 0.000 0.466 195 F N 1.814 121.762 119.950 -0.003 0.000 2.118 195 F HA 0.265 4.793 4.527 0.001 0.000 0.293 195 F C 2.047 177.844 175.800 -0.004 0.000 1.102 195 F CA 0.729 58.712 58.000 -0.029 0.000 1.247 195 F CB -0.292 38.580 39.000 -0.214 0.000 1.017 195 F HN 0.014 nan 8.300 nan 0.000 0.475 196 L N 0.185 121.478 121.223 0.117 0.000 2.079 196 L HA -0.241 4.100 4.340 0.002 0.000 0.210 196 L C 2.280 179.164 176.870 0.023 0.000 1.081 196 L CA 1.172 56.041 54.840 0.049 0.000 0.752 196 L CB -0.807 41.345 42.059 0.155 0.000 0.896 196 L HN 0.239 nan 8.230 nan 0.000 0.433 197 L N -0.867 120.369 121.223 0.020 0.000 2.465 197 L HA -0.123 4.218 4.340 0.002 0.000 0.224 197 L C 1.814 178.648 176.870 -0.060 0.000 1.145 197 L CA 0.706 55.548 54.840 0.004 0.000 0.834 197 L CB -0.125 41.945 42.059 0.018 0.000 0.944 197 L HN 0.347 nan 8.230 nan 0.000 0.451 198 Q N -0.804 118.907 119.800 -0.149 0.000 2.115 198 Q HA 0.183 4.524 4.340 0.002 0.000 0.249 198 Q C -1.016 174.582 176.000 -0.669 0.000 0.830 198 Q CA -0.142 55.475 55.803 -0.309 0.000 1.104 198 Q CB 0.506 29.070 28.738 -0.289 0.000 1.207 198 Q HN 0.406 nan 8.270 nan 0.000 0.464 199 H N -0.907 118.000 119.070 -0.272 0.000 2.947 199 H HA 0.362 4.919 4.556 0.002 0.000 0.354 199 H C -1.503 173.943 175.328 0.197 0.000 1.085 199 H CA -0.806 55.127 56.048 -0.190 0.000 1.253 199 H CB 1.583 30.880 29.762 -0.776 0.000 1.757 199 H HN 0.071 nan 8.280 nan 0.000 0.523 200 D N 1.848 122.479 120.400 0.384 0.000 2.252 200 D HA 0.284 4.925 4.640 0.002 0.000 0.245 200 D C -0.144 176.332 176.300 0.293 0.000 1.009 200 D CA -0.658 53.528 54.000 0.310 0.000 0.870 200 D CB 1.980 42.860 40.800 0.134 0.000 1.251 200 D HN 0.299 nan 8.370 nan 0.000 0.460 201 L N 1.563 122.799 121.223 0.022 0.000 2.410 201 L HA 0.144 4.485 4.340 0.002 0.000 0.273 201 L C 1.146 177.931 176.870 -0.142 0.000 1.152 201 L CA -0.227 54.433 54.840 -0.300 0.000 0.855 201 L CB 0.841 42.662 42.059 -0.398 0.000 1.129 201 L HN 0.238 nan 8.230 nan 0.000 0.463 202 V N 1.272 121.103 119.914 -0.138 0.000 2.911 202 V HA 0.174 4.295 4.120 0.002 0.000 0.237 202 V C 0.187 176.287 176.094 0.009 0.000 1.156 202 V CA 0.287 62.577 62.300 -0.018 0.000 1.180 202 V CB 0.197 32.054 31.823 0.057 0.000 0.932 202 V HN 0.721 nan 8.190 nan 0.000 0.483 203 H N -0.773 118.207 119.070 -0.151 0.000 3.012 203 H HA 0.659 5.216 4.556 0.002 0.000 0.367 203 H C -2.046 173.185 175.328 -0.161 0.000 1.211 203 H CA -0.175 55.801 56.048 -0.121 0.000 1.139 203 H CB 2.671 32.403 29.762 -0.050 0.000 1.838 203 H HN 0.029 nan 8.280 nan 0.000 0.550 204 V N 3.785 123.530 119.914 -0.281 0.000 2.668 204 V HA 0.229 4.350 4.120 0.002 0.000 0.304 204 V C -0.897 175.160 176.094 -0.062 0.000 1.071 204 V CA -0.889 61.338 62.300 -0.122 0.000 0.894 204 V CB 2.081 33.804 31.823 -0.166 0.000 1.008 204 V HN 0.662 nan 8.190 nan 0.000 0.425 205 D N 2.937 123.371 120.400 0.056 0.000 2.375 205 D HA 0.707 5.348 4.640 0.002 0.000 0.247 205 D C -0.815 175.475 176.300 -0.017 0.000 1.061 205 D CA -0.159 53.870 54.000 0.049 0.000 0.834 205 D CB 2.613 43.464 40.800 0.084 0.000 1.247 205 D HN 0.290 nan 8.370 nan 0.000 0.489 206 V N 2.597 122.470 119.914 -0.069 0.000 2.709 206 V HA 0.536 4.657 4.120 0.002 0.000 0.308 206 V C -0.229 175.659 176.094 -0.344 0.000 1.062 206 V CA -0.867 61.275 62.300 -0.264 0.000 0.901 206 V CB 2.485 34.099 31.823 -0.349 0.000 1.003 206 V HN 0.336 nan 8.190 nan 0.000 0.425 207 R N 2.721 122.962 120.500 -0.430 0.000 2.476 207 R HA 0.466 4.807 4.340 0.002 0.000 0.305 207 R C -1.809 174.235 176.300 -0.426 0.000 0.965 207 R CA -0.522 55.386 56.100 -0.320 0.000 0.867 207 R CB 1.855 32.069 30.300 -0.144 0.000 1.176 207 R HN 0.689 nan 8.270 nan 0.000 0.447 208 Y N 1.631 121.843 120.300 -0.145 0.000 2.404 208 Y HA 0.177 4.728 4.550 0.002 0.000 0.344 208 Y C 1.234 177.094 175.900 -0.067 0.000 0.970 208 Y CA -0.450 57.560 58.100 -0.150 0.000 1.180 208 Y CB 1.381 39.692 38.460 -0.249 0.000 1.138 208 Y HN 0.515 nan 8.280 nan 0.000 0.510 209 E N 1.018 121.281 120.200 0.105 0.000 2.079 209 E HA 0.086 4.437 4.350 0.002 0.000 0.191 209 E C -0.240 176.421 176.600 0.101 0.000 0.961 209 E CA 0.663 57.114 56.400 0.085 0.000 0.823 209 E CB 0.338 30.076 29.700 0.064 0.000 0.789 209 E HN 0.441 nan 8.360 nan 0.000 0.459 210 N N 0.161 118.941 118.700 0.134 0.000 2.260 210 N HA 0.154 4.895 4.740 0.002 0.000 0.293 210 N C -1.358 174.270 175.510 0.197 0.000 1.058 210 N CA -0.261 52.869 53.050 0.134 0.000 0.824 210 N CB 2.124 40.677 38.487 0.110 0.000 1.551 210 N HN -0.175 nan 8.380 nan 0.000 0.475 211 E N 0.202 120.505 120.200 0.172 0.000 2.373 211 E HA 0.245 4.596 4.350 0.002 0.000 0.267 211 E C 0.155 176.894 176.600 0.232 0.000 1.032 211 E CA -0.559 55.977 56.400 0.227 0.000 0.889 211 E CB 1.454 31.250 29.700 0.160 0.000 0.984 211 E HN 0.281 nan 8.360 nan 0.000 0.425 212 V N 3.107 123.196 119.914 0.291 0.000 2.539 212 V HA 0.384 4.505 4.120 0.002 0.000 0.292 212 V C 0.383 176.587 176.094 0.184 0.000 1.045 212 V CA -0.497 61.913 62.300 0.182 0.000 0.945 212 V CB 1.305 33.196 31.823 0.115 0.000 0.993 212 V HN 0.594 nan 8.190 nan 0.000 0.464 213 K N 1.994 122.475 120.400 0.134 0.000 2.258 213 K HA 0.476 4.797 4.320 0.002 0.000 0.236 213 K C -0.979 175.715 176.600 0.157 0.000 1.008 213 K CA -0.896 55.484 56.287 0.156 0.000 0.869 213 K CB 1.721 34.300 32.500 0.132 0.000 1.171 213 K HN 0.612 nan 8.250 nan 0.000 0.447 214 Y N 0.266 120.605 120.300 0.066 0.000 2.610 214 Y HA 0.136 4.687 4.550 0.001 0.000 0.332 214 Y C 1.148 177.079 175.900 0.052 0.000 1.201 214 Y CA 1.928 60.067 58.100 0.065 0.000 1.465 214 Y CB 0.415 38.918 38.460 0.072 0.000 1.283 214 Y HN 0.904 nan 8.280 nan 0.000 0.563 215 G N 3.533 111.981 108.800 -0.588 0.000 2.241 215 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 215 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 215 G C 0.128 174.913 174.900 -0.191 0.000 0.998 215 G CA 0.224 45.059 45.100 -0.442 0.000 0.621 215 G HN 0.667 nan 8.290 nan 0.000 0.519 216 Q N 0.823 120.546 119.800 -0.129 0.000 2.299 216 Q HA 0.522 4.863 4.340 0.002 0.000 0.246 216 Q C -0.420 175.474 176.000 -0.177 0.000 0.935 216 Q CA 0.381 56.116 55.803 -0.114 0.000 0.887 216 Q CB 0.923 29.612 28.738 -0.081 0.000 1.223 216 Q HN 0.211 nan 8.270 nan 0.000 0.439 217 T N 1.863 116.289 114.554 -0.214 0.000 2.756 217 T HA 0.354 4.705 4.350 0.002 0.000 0.290 217 T C -0.182 174.300 174.700 -0.363 0.000 0.985 217 T CA -0.666 61.207 62.100 -0.379 0.000 0.955 217 T CB 0.565 69.193 68.868 -0.401 0.000 0.930 217 T HN 0.451 nan 8.240 nan 0.000 0.451 218 V N 2.034 121.661 119.914 -0.478 0.000 2.644 218 V HA 0.743 4.864 4.120 0.002 0.000 0.295 218 V C -0.013 175.857 176.094 -0.374 0.000 1.053 218 V CA -0.498 61.537 62.300 -0.442 0.000 0.987 218 V CB 1.352 32.768 31.823 -0.679 0.000 1.006 218 V HN 0.765 nan 8.190 nan 0.000 0.472 219 T N 4.322 118.708 114.554 -0.279 0.000 2.772 219 T HA 0.734 5.085 4.350 0.002 0.000 0.288 219 T C 0.007 174.490 174.700 -0.362 0.000 0.994 219 T CA 0.153 62.066 62.100 -0.313 0.000 0.951 219 T CB 1.046 69.763 68.868 -0.250 0.000 0.933 219 T HN 1.315 nan 8.240 nan 0.000 0.447 220 A N 4.164 126.810 122.820 -0.290 0.000 2.274 220 A HA 0.657 4.978 4.320 0.002 0.000 0.309 220 A C -0.336 177.039 177.584 -0.348 0.000 1.226 220 A CA -0.681 51.260 52.037 -0.159 0.000 0.853 220 A CB 0.414 19.525 19.000 0.186 0.000 1.146 220 A HN 0.874 nan 8.150 nan 0.000 0.518 221 H N 0.614 119.614 119.070 -0.117 0.000 2.569 221 H HA 0.765 5.323 4.556 0.002 0.000 0.357 221 H C -0.345 174.897 175.328 -0.144 0.000 1.153 221 H CA -0.137 55.812 56.048 -0.164 0.000 1.193 221 H CB 2.229 31.749 29.762 -0.402 0.000 1.602 221 H HN 0.888 nan 8.280 nan 0.000 0.523 222 A N 2.602 125.502 122.820 0.134 0.000 2.517 222 A HA 0.372 4.693 4.320 0.002 0.000 0.297 222 A C -1.127 176.487 177.584 0.050 0.000 1.050 222 A CA -0.926 51.091 52.037 -0.034 0.000 0.694 222 A CB 1.322 20.175 19.000 -0.245 0.000 1.277 222 A HN 0.666 nan 8.150 nan 0.000 0.400 223 N N 1.603 120.309 118.700 0.011 0.000 2.399 223 N HA 0.465 5.206 4.740 0.002 0.000 0.280 223 N C -1.077 174.353 175.510 -0.134 0.000 1.008 223 N CA -0.228 52.788 53.050 -0.056 0.000 0.894 223 N CB 1.694 40.128 38.487 -0.089 0.000 1.273 223 N HN 0.610 nan 8.380 nan 0.000 0.486 224 I N 3.324 123.795 120.570 -0.165 0.000 2.301 224 I HA 0.265 4.436 4.170 0.002 0.000 0.292 224 I C -0.039 176.030 176.117 -0.079 0.000 1.046 224 I CA -0.294 60.887 61.300 -0.198 0.000 1.282 224 I CB 0.495 38.323 38.000 -0.287 0.000 1.409 224 I HN 0.193 nan 8.210 nan 0.000 0.484 225 L N 8.300 129.508 121.223 -0.025 0.000 2.330 225 L HA 0.611 4.952 4.340 0.002 0.000 0.271 225 L C -2.226 174.673 176.870 0.049 0.000 1.013 225 L CA -1.991 52.853 54.840 0.007 0.000 0.816 225 L CB 1.811 43.876 42.059 0.010 0.000 1.287 225 L HN 0.343 nan 8.230 nan 0.000 0.435 226 P HA 0.113 nan 4.420 nan 0.000 0.274 226 P C -0.991 176.349 177.300 0.067 0.000 1.231 226 P CA -0.324 62.813 63.100 0.060 0.000 0.790 226 P CB 1.691 33.416 31.700 0.041 0.000 0.951 227 S N 0.215 115.963 115.700 0.080 0.000 2.536 227 S HA 0.214 4.685 4.470 0.002 0.000 0.298 227 S C 0.881 175.517 174.600 0.060 0.000 1.083 227 S CA -0.588 57.658 58.200 0.076 0.000 0.995 227 S CB 0.886 64.149 63.200 0.106 0.000 1.058 227 S HN 0.281 nan 8.310 nan 0.000 0.488 228 E N 1.650 121.878 120.200 0.045 0.000 2.285 228 E HA 0.037 4.388 4.350 0.002 0.000 0.194 228 E C 0.377 177.001 176.600 0.039 0.000 0.997 228 E CA 0.499 56.921 56.400 0.036 0.000 0.845 228 E CB -0.070 29.645 29.700 0.025 0.000 0.782 228 E HN 0.455 nan 8.360 nan 0.000 0.491 229 V N 2.303 122.245 119.914 0.047 0.000 2.572 229 V HA 0.129 4.250 4.120 0.002 0.000 0.291 229 V C 0.590 176.718 176.094 0.056 0.000 1.039 229 V CA -0.481 61.848 62.300 0.047 0.000 1.055 229 V CB 0.866 32.719 31.823 0.051 0.000 0.969 229 V HN 0.118 nan 8.190 nan 0.000 0.482 230 A N 4.235 127.083 122.820 0.046 0.000 2.567 230 A HA 0.225 4.546 4.320 0.002 0.000 0.240 230 A C 0.924 178.541 177.584 0.054 0.000 1.053 230 A CA 0.203 52.266 52.037 0.044 0.000 0.755 230 A CB -0.408 18.612 19.000 0.033 0.000 0.978 230 A HN 1.073 nan 8.150 nan 0.000 0.507 231 D N 0.285 120.719 120.400 0.056 0.000 3.012 231 D HA -0.147 4.494 4.640 0.002 0.000 0.222 231 D C 0.121 176.481 176.300 0.099 0.000 1.167 231 D CA 1.893 55.929 54.000 0.060 0.000 0.854 231 D CB -1.265 39.560 40.800 0.041 0.000 1.107 231 D HN 0.851 nan 8.370 nan 0.000 0.421 232 Q N -0.801 119.073 119.800 0.123 0.000 2.458 232 Q HA 0.724 5.065 4.340 0.002 0.000 0.282 232 Q C 0.002 176.126 176.000 0.207 0.000 1.106 232 Q CA -1.049 54.864 55.803 0.183 0.000 0.814 232 Q CB 3.172 32.007 28.738 0.161 0.000 1.425 232 Q HN 0.112 nan 8.270 nan 0.000 0.437 233 V N -2.588 117.498 119.914 0.287 0.000 3.078 233 V HA 0.792 4.913 4.120 0.002 0.000 0.311 233 V C -0.854 175.452 176.094 0.353 0.000 1.138 233 V CA -0.652 61.815 62.300 0.278 0.000 1.007 233 V CB 2.125 34.113 31.823 0.275 0.000 1.045 233 V HN 0.761 nan 8.190 nan 0.000 0.432 234 T N 2.074 116.792 114.554 0.272 0.000 2.841 234 T HA 0.745 5.096 4.350 0.002 0.000 0.283 234 T C -0.189 174.653 174.700 0.237 0.000 1.000 234 T CA -0.152 62.117 62.100 0.280 0.000 0.977 234 T CB 1.517 70.484 68.868 0.165 0.000 0.979 234 T HN 1.284 nan 8.240 nan 0.000 0.446 235 T N -0.706 114.047 114.554 0.332 0.000 2.812 235 T HA 0.656 5.007 4.350 0.002 0.000 0.282 235 T C -0.313 174.510 174.700 0.205 0.000 0.990 235 T CA -0.803 61.403 62.100 0.178 0.000 0.960 235 T CB 1.568 70.571 68.868 0.225 0.000 0.948 235 T HN 0.403 nan 8.240 nan 0.000 0.438 236 S N 2.811 118.548 115.700 0.062 0.000 2.433 236 S HA 0.445 4.916 4.470 0.002 0.000 0.310 236 S C -0.791 173.910 174.600 0.167 0.000 1.097 236 S CA -0.698 57.620 58.200 0.195 0.000 1.103 236 S CB 0.090 63.392 63.200 0.171 0.000 0.992 236 S HN 0.792 nan 8.310 nan 0.000 0.469 237 H N 3.102 122.306 119.070 0.223 0.000 2.679 237 H HA 0.636 5.193 4.556 0.002 0.000 0.367 237 H C -1.149 174.075 175.328 -0.173 0.000 1.162 237 H CA -0.854 55.215 56.048 0.035 0.000 1.181 237 H CB 1.921 31.699 29.762 0.028 0.000 1.693 237 H HN 0.471 nan 8.280 nan 0.000 0.538 238 L N 3.012 124.041 121.223 -0.324 0.000 2.505 238 L HA 0.359 4.700 4.340 0.002 0.000 0.266 238 L C -1.697 175.095 176.870 -0.131 0.000 0.954 238 L CA -0.562 54.073 54.840 -0.341 0.000 0.852 238 L CB 1.517 43.104 42.059 -0.786 0.000 1.282 238 L HN 0.453 nan 8.230 nan 0.000 0.403 239 I N 4.478 125.040 120.570 -0.014 0.000 2.378 239 I HA 0.500 4.671 4.170 0.002 0.000 0.291 239 I C -0.085 176.053 176.117 0.034 0.000 0.992 239 I CA -0.259 61.059 61.300 0.031 0.000 1.154 239 I CB 1.476 39.569 38.000 0.156 0.000 1.315 239 I HN 0.795 nan 8.210 nan 0.000 0.448 240 E N 5.353 125.550 120.200 -0.005 0.000 2.369 240 E HA 0.719 5.070 4.350 0.002 0.000 0.270 240 E C -1.659 174.914 176.600 -0.045 0.000 0.909 240 E CA -0.878 55.528 56.400 0.009 0.000 0.775 240 E CB 2.715 32.445 29.700 0.050 0.000 1.270 240 E HN 0.156 nan 8.360 nan 0.000 0.445 241 V N 0.955 120.853 119.914 -0.027 0.000 2.320 241 V HA 0.388 4.509 4.120 0.002 0.000 0.268 241 V C -0.124 175.952 176.094 -0.029 0.000 1.021 241 V CA 0.470 62.736 62.300 -0.056 0.000 0.813 241 V CB 0.059 31.852 31.823 -0.050 0.000 1.054 241 V HN 1.064 nan 8.190 nan 0.000 0.444 242 D N 2.601 122.981 120.400 -0.033 0.000 2.990 242 D HA -0.136 4.505 4.640 0.002 0.000 0.245 242 D C 0.178 176.480 176.300 0.002 0.000 1.120 242 D CA 0.616 54.605 54.000 -0.018 0.000 0.838 242 D CB -1.809 38.977 40.800 -0.023 0.000 1.000 242 D HN 0.902 nan 8.370 nan 0.000 0.420 243 D N -0.871 119.538 120.400 0.014 0.000 2.705 243 D HA -0.111 4.530 4.640 0.002 0.000 0.240 243 D C 0.067 176.381 176.300 0.023 0.000 1.137 243 D CA 1.964 55.977 54.000 0.021 0.000 0.677 243 D CB -0.883 39.926 40.800 0.016 0.000 1.049 243 D HN 1.207 nan 8.370 nan 0.000 0.427 244 E N 0.188 120.404 120.200 0.027 0.000 2.349 244 E HA 0.161 4.512 4.350 0.002 0.000 0.290 244 E C -0.757 175.868 176.600 0.042 0.000 0.901 244 E CA -0.722 55.697 56.400 0.033 0.000 0.800 244 E CB 1.058 30.776 29.700 0.031 0.000 1.303 244 E HN -0.070 nan 8.360 nan 0.000 0.397 245 K N 2.947 123.376 120.400 0.047 0.000 2.416 245 K HA 0.118 4.439 4.320 0.002 0.000 0.283 245 K C 0.090 176.738 176.600 0.080 0.000 1.037 245 K CA -0.125 56.196 56.287 0.055 0.000 0.995 245 K CB 0.712 33.242 32.500 0.049 0.000 0.938 245 K HN 0.557 nan 8.250 nan 0.000 0.475 246 C N 1.679 121.045 119.300 0.110 0.000 2.487 246 C HA 0.158 4.619 4.460 0.002 0.000 0.311 246 C C 0.793 175.926 174.990 0.238 0.000 1.367 246 C CA -0.378 58.759 59.018 0.199 0.000 1.865 246 C CB 0.300 28.184 27.740 0.240 0.000 2.277 246 C HN 0.897 nan 8.230 nan 0.000 0.521 247 C N 1.722 121.125 119.300 0.172 0.000 2.811 247 C HA 0.531 4.992 4.460 0.002 0.000 0.352 247 C C -1.662 173.309 174.990 -0.032 0.000 1.098 247 C CA -0.378 58.663 59.018 0.038 0.000 1.295 247 C CB 0.439 28.268 27.740 0.149 0.000 1.758 247 C HN 0.546 nan 8.230 nan 0.000 0.488 248 E N 3.454 123.594 120.200 -0.100 0.000 2.176 248 E HA 0.691 5.042 4.350 0.002 0.000 0.267 248 E C -1.212 175.338 176.600 -0.083 0.000 0.893 248 E CA -0.466 55.906 56.400 -0.047 0.000 0.761 248 E CB 2.193 31.895 29.700 0.002 0.000 1.133 248 E HN 0.544 nan 8.360 nan 0.000 0.409 249 V N 2.340 122.252 119.914 -0.003 0.000 2.760 249 V HA 0.408 4.529 4.120 0.002 0.000 0.309 249 V C -0.484 175.707 176.094 0.162 0.000 1.077 249 V CA -0.702 61.599 62.300 0.002 0.000 0.910 249 V CB 2.459 34.203 31.823 -0.131 0.000 1.008 249 V HN 0.665 nan 8.190 nan 0.000 0.424 250 T N 5.528 120.166 114.554 0.139 0.000 2.812 250 T HA 0.702 5.053 4.350 0.002 0.000 0.282 250 T C -0.580 174.223 174.700 0.172 0.000 0.990 250 T CA -0.178 62.040 62.100 0.196 0.000 0.960 250 T CB 0.997 69.951 68.868 0.143 0.000 0.948 250 T HN 0.410 nan 8.240 nan 0.000 0.438 251 I N 3.143 123.848 120.570 0.225 0.000 2.465 251 I HA 0.368 4.539 4.170 0.002 0.000 0.291 251 I C -0.347 175.826 176.117 0.093 0.000 1.014 251 I CA -1.096 60.246 61.300 0.071 0.000 1.093 251 I CB 1.906 39.899 38.000 -0.012 0.000 1.267 251 I HN 0.275 nan 8.210 nan 0.000 0.431 252 Q N 4.966 124.755 119.800 -0.018 0.000 2.290 252 Q HA 0.385 4.726 4.340 0.002 0.000 0.259 252 Q C -1.529 174.453 176.000 -0.030 0.000 0.941 252 Q CA -0.301 55.556 55.803 0.089 0.000 0.912 252 Q CB 2.115 30.913 28.738 0.099 0.000 1.244 252 Q HN 0.457 nan 8.270 nan 0.000 0.441 253 W N 1.099 122.510 121.300 0.185 0.000 2.781 253 W HA 0.507 5.168 4.660 0.001 0.000 0.345 253 W C 0.200 176.824 176.519 0.174 0.000 1.085 253 W CA -0.817 56.643 57.345 0.193 0.000 1.198 253 W CB 1.546 31.158 29.460 0.253 0.000 1.423 253 W HN 0.352 nan 8.180 nan 0.000 0.532 254 R N 1.051 121.787 120.500 0.393 0.000 2.294 254 R HA 0.452 4.793 4.340 0.002 0.000 0.319 254 R C -0.513 175.888 176.300 0.167 0.000 0.984 254 R CA -0.305 55.931 56.100 0.227 0.000 0.861 254 R CB 0.904 31.282 30.300 0.129 0.000 1.104 254 R HN 0.452 nan 8.270 nan 0.000 0.451 255 T N 5.915 120.516 114.554 0.079 0.000 2.779 255 T HA 0.198 4.549 4.350 0.002 0.000 0.296 255 T C 0.359 174.944 174.700 -0.192 0.000 0.938 255 T CA -0.217 61.751 62.100 -0.219 0.000 1.119 255 T CB 0.292 69.101 68.868 -0.099 0.000 0.891 255 T HN 0.373 nan 8.240 nan 0.000 0.526 256 L N 5.826 126.875 121.223 -0.290 0.000 2.395 256 L HA 0.246 4.587 4.340 0.002 0.000 0.269 256 L C -1.126 175.660 176.870 -0.140 0.000 1.133 256 L CA -2.099 52.643 54.840 -0.163 0.000 0.812 256 L CB 0.645 42.615 42.059 -0.148 0.000 1.125 256 L HN 0.404 nan 8.230 nan 0.000 0.452 257 P HA -0.096 nan 4.420 nan 0.000 0.215 257 P C -0.374 176.888 177.300 -0.064 0.000 1.153 257 P CA 1.327 64.391 63.100 -0.061 0.000 0.853 257 P CB 0.331 32.009 31.700 -0.037 0.000 0.788 258 E N -1.457 118.705 120.200 -0.065 0.000 2.343 258 E HA 0.386 4.737 4.350 0.002 0.000 0.270 258 E C -2.680 173.879 176.600 -0.067 0.000 0.895 258 E CA -2.691 53.676 56.400 -0.055 0.000 0.767 258 E CB 1.410 31.089 29.700 -0.034 0.000 1.248 258 E HN -0.074 nan 8.360 nan 0.000 0.440 259 P HA 0.146 nan 4.420 nan 0.000 0.274 259 P C -0.511 176.771 177.300 -0.030 0.000 1.231 259 P CA -0.094 62.974 63.100 -0.053 0.000 0.790 259 P CB 0.522 32.201 31.700 -0.034 0.000 0.951 260 I N 2.506 123.063 120.570 -0.022 0.000 2.416 260 I HA 0.047 4.218 4.170 0.002 0.000 0.288 260 I C 1.353 177.473 176.117 0.006 0.000 1.051 260 I CA -0.434 60.864 61.300 -0.004 0.000 1.375 260 I CB 0.239 38.243 38.000 0.007 0.000 1.407 260 I HN 0.261 nan 8.210 nan 0.000 0.516 261 Q N 0.000 119.805 119.800 0.008 0.000 2.315 261 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 261 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 261 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481