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 3ek6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSELSYRRIL LKLSGEALMG DGDYGIDPKV INRLAHEVIE AQQAGAQVAL DATA SEQUENCE VIGGGNIFRG AGLAASGMDR VTGDHMGMLA TVINALAMQD ALEKLGAKVR DATA SEQUENCE VMSAIKINDV CEDFIRRRAI RHLEKGRIAI FAAGTGNPFF TTDSGAALRA DATA SEQUENCE IEIGADLLLK ATKVDGVYDK DPKKHSDAVR YDSLTYDEVI MQGLEVMDTA DATA SEQUENCE AFALARDSDL PLRIFGMSEP GVLLRILHGA QIGTLVQGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N -0.926 114.781 115.700 0.012 0.000 2.704 2 S HA 0.788 5.257 4.470 -0.002 0.000 0.305 2 S C -0.155 174.464 174.600 0.032 0.000 1.107 2 S CA -0.818 57.397 58.200 0.025 0.000 0.993 2 S CB 1.736 64.952 63.200 0.027 0.000 1.110 2 S HN 0.648 nan 8.310 nan 0.000 0.534 3 E N 0.294 120.530 120.200 0.061 0.000 2.463 3 E HA 0.317 4.665 4.350 -0.002 0.000 0.193 3 E C -0.388 176.316 176.600 0.173 0.000 1.041 3 E CA 0.038 56.486 56.400 0.080 0.000 0.879 3 E CB -0.040 29.704 29.700 0.073 0.000 0.997 3 E HN 0.532 nan 8.360 nan 0.000 0.478 4 L N 0.464 121.760 121.223 0.121 0.000 2.307 4 L HA 0.263 4.602 4.340 -0.002 0.000 0.284 4 L C 1.535 178.416 176.870 0.019 0.000 1.023 4 L CA -0.351 54.555 54.840 0.109 0.000 0.810 4 L CB 1.766 43.862 42.059 0.061 0.000 1.231 4 L HN -0.109 nan 8.230 nan 0.000 0.423 5 S N 2.068 117.757 115.700 -0.019 0.000 2.423 5 S HA -0.011 4.458 4.470 -0.002 0.000 0.231 5 S C -0.043 174.273 174.600 -0.474 0.000 1.014 5 S CA 1.024 59.078 58.200 -0.243 0.000 0.965 5 S CB 0.011 63.050 63.200 -0.268 0.000 0.785 5 S HN 0.435 nan 8.310 nan 0.000 0.495 6 Y N 0.345 120.644 120.300 -0.001 0.000 2.346 6 Y HA 0.502 5.051 4.550 -0.002 0.000 0.332 6 Y C 0.653 176.548 175.900 -0.008 0.000 0.985 6 Y CA -0.970 57.125 58.100 -0.009 0.000 1.112 6 Y CB 1.344 39.788 38.460 -0.025 0.000 1.170 6 Y HN -0.116 nan 8.280 nan 0.000 0.447 7 R N 1.877 122.458 120.500 0.135 0.000 2.123 7 R HA 0.249 4.588 4.340 -0.002 0.000 0.209 7 R C 0.183 176.533 176.300 0.082 0.000 1.078 7 R CA 0.363 56.513 56.100 0.083 0.000 1.028 7 R CB 0.465 30.798 30.300 0.055 0.000 0.939 7 R HN 0.634 nan 8.270 nan 0.000 0.463 8 R N 1.430 121.989 120.500 0.098 0.000 2.393 8 R HA 0.337 4.676 4.340 -0.002 0.000 0.315 8 R C -1.335 175.015 176.300 0.082 0.000 0.952 8 R CA -0.550 55.600 56.100 0.084 0.000 0.842 8 R CB 0.995 31.345 30.300 0.084 0.000 1.163 8 R HN 0.214 nan 8.270 nan 0.000 0.450 9 I N 1.392 121.998 120.570 0.060 0.000 2.769 9 I HA 0.481 4.650 4.170 -0.002 0.000 0.298 9 I C -1.709 174.437 176.117 0.049 0.000 1.128 9 I CA -1.056 60.262 61.300 0.030 0.000 1.031 9 I CB 2.116 40.108 38.000 -0.012 0.000 1.235 9 I HN 0.530 nan 8.210 nan 0.000 0.423 10 L N 5.326 126.579 121.223 0.051 0.000 2.319 10 L HA 0.642 4.981 4.340 -0.002 0.000 0.281 10 L C -1.419 175.491 176.870 0.067 0.000 1.005 10 L CA -0.900 53.991 54.840 0.084 0.000 0.828 10 L CB 1.430 43.565 42.059 0.128 0.000 1.227 10 L HN 0.775 nan 8.230 nan 0.000 0.415 11 L N 6.091 127.356 121.223 0.070 0.000 2.272 11 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 11 L C -0.640 176.288 176.870 0.097 0.000 1.032 11 L CA 0.110 55.005 54.840 0.093 0.000 0.810 11 L CB 0.835 42.949 42.059 0.090 0.000 1.205 11 L HN 0.489 nan 8.230 nan 0.000 0.422 12 K N 6.079 126.546 120.400 0.112 0.000 2.274 12 K HA 0.504 4.822 4.320 -0.002 0.000 0.262 12 K C -1.745 174.897 176.600 0.069 0.000 0.961 12 K CA -0.575 55.767 56.287 0.091 0.000 0.833 12 K CB 1.110 33.666 32.500 0.092 0.000 1.102 12 K HN 0.539 nan 8.250 nan 0.000 0.436 13 L N 1.514 122.766 121.223 0.049 0.000 2.333 13 L HA 0.419 4.758 4.340 -0.002 0.000 0.263 13 L C 0.522 177.408 176.870 0.026 0.000 1.014 13 L CA -0.827 54.026 54.840 0.022 0.000 0.820 13 L CB 1.315 43.382 42.059 0.013 0.000 1.352 13 L HN 0.571 nan 8.230 nan 0.000 0.421 14 S N 0.440 116.148 115.700 0.012 0.000 2.585 14 S HA 0.297 4.766 4.470 -0.002 0.000 0.273 14 S C 1.233 175.846 174.600 0.023 0.000 1.339 14 S CA 0.205 58.417 58.200 0.020 0.000 1.028 14 S CB 1.423 64.627 63.200 0.007 0.000 0.906 14 S HN 0.886 nan 8.310 nan 0.000 0.528 15 G N 2.004 110.826 108.800 0.036 0.000 2.418 15 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 15 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 15 G C 1.265 176.180 174.900 0.025 0.000 1.158 15 G CA 0.606 45.729 45.100 0.039 0.000 0.771 15 G HN 0.800 nan 8.290 nan 0.000 0.545 16 E N 1.566 121.777 120.200 0.018 0.000 2.160 16 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 16 E C 2.598 179.194 176.600 -0.007 0.000 0.991 16 E CA 1.070 57.472 56.400 0.004 0.000 0.810 16 E CB -1.011 28.688 29.700 -0.002 0.000 0.742 16 E HN 0.387 nan 8.360 nan 0.000 0.466 17 A N 1.580 124.395 122.820 -0.009 0.000 2.084 17 A HA -0.126 4.193 4.320 -0.002 0.000 0.221 17 A C 2.326 179.901 177.584 -0.014 0.000 1.161 17 A CA 1.156 53.182 52.037 -0.019 0.000 0.653 17 A CB -0.693 18.293 19.000 -0.023 0.000 0.802 17 A HN 0.262 nan 8.150 nan 0.000 0.457 18 L N -2.123 119.097 121.223 -0.006 0.000 2.446 18 L HA 0.118 4.457 4.340 -0.002 0.000 0.219 18 L C 2.491 179.350 176.870 -0.018 0.000 1.116 18 L CA 0.492 55.329 54.840 -0.006 0.000 0.844 18 L CB -0.265 41.797 42.059 0.004 0.000 0.970 18 L HN 0.431 nan 8.230 nan 0.000 0.457 19 M N -0.392 119.194 119.600 -0.023 0.000 2.419 19 M HA 0.040 4.518 4.480 -0.002 0.000 0.264 19 M C 1.560 177.825 176.300 -0.058 0.000 1.082 19 M CA 1.072 56.347 55.300 -0.043 0.000 1.119 19 M CB -0.113 32.468 32.600 -0.031 0.000 1.398 19 M HN 0.360 nan 8.290 nan 0.000 0.453 20 G N 1.182 109.957 108.800 -0.042 0.000 2.622 20 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.307 20 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.307 20 G C 0.169 175.041 174.900 -0.047 0.000 1.226 20 G CA 0.556 45.631 45.100 -0.042 0.000 0.997 20 G HN 0.612 nan 8.290 nan 0.000 0.551 21 D N 1.823 122.191 120.400 -0.052 0.000 2.340 21 D HA 0.300 4.939 4.640 -0.002 0.000 0.220 21 D C 1.370 177.632 176.300 -0.064 0.000 1.039 21 D CA 1.106 55.076 54.000 -0.049 0.000 0.866 21 D CB -0.660 40.115 40.800 -0.042 0.000 0.913 21 D HN 0.844 nan 8.370 nan 0.000 0.523 22 G N 0.348 109.090 108.800 -0.096 0.000 2.621 22 G HA2 0.180 4.139 3.960 -0.002 0.000 0.271 22 G HA3 0.180 4.139 3.960 -0.002 0.000 0.271 22 G C 0.182 175.015 174.900 -0.113 0.000 1.236 22 G CA -0.399 44.614 45.100 -0.146 0.000 0.958 22 G HN -0.081 nan 8.290 nan 0.000 0.512 23 D N -1.677 118.652 120.400 -0.119 0.000 2.407 23 D HA 0.163 4.802 4.640 -0.002 0.000 0.208 23 D C -0.091 176.281 176.300 0.120 0.000 1.083 23 D CA 0.632 54.644 54.000 0.020 0.000 0.844 23 D CB 0.429 41.290 40.800 0.102 0.000 0.967 23 D HN 0.506 nan 8.370 nan 0.000 0.506 24 Y N -2.412 117.883 120.300 -0.008 0.000 2.677 24 Y HA 0.491 5.040 4.550 -0.002 0.000 0.334 24 Y C 0.595 176.496 175.900 0.002 0.000 1.196 24 Y CA -0.929 57.168 58.100 -0.004 0.000 1.059 24 Y CB 0.759 39.217 38.460 -0.003 0.000 1.315 24 Y HN 0.018 nan 8.280 nan 0.000 0.455 25 G N 1.353 110.276 108.800 0.205 0.000 2.527 25 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.268 25 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.268 25 G C -1.225 173.679 174.900 0.008 0.000 1.175 25 G CA -0.006 45.173 45.100 0.131 0.000 0.962 25 G HN 1.075 nan 8.290 nan 0.000 0.560 26 I N 0.889 121.445 120.570 -0.023 0.000 2.534 26 I HA 0.304 4.473 4.170 -0.002 0.000 0.288 26 I C -1.123 174.963 176.117 -0.052 0.000 1.077 26 I CA -0.663 60.622 61.300 -0.025 0.000 1.051 26 I CB 2.047 40.049 38.000 0.004 0.000 1.234 26 I HN 0.528 nan 8.210 nan 0.000 0.425 27 D N 9.078 129.446 120.400 -0.053 0.000 2.325 27 D HA 0.195 4.834 4.640 -0.002 0.000 0.251 27 D C -1.562 174.723 176.300 -0.025 0.000 1.196 27 D CA -2.139 51.831 54.000 -0.050 0.000 0.866 27 D CB 1.767 42.536 40.800 -0.052 0.000 1.101 27 D HN 0.198 nan 8.370 nan 0.000 0.476 28 P HA -0.168 nan 4.420 nan 0.000 0.215 28 P C 1.017 178.320 177.300 0.005 0.000 1.153 28 P CA 1.258 64.355 63.100 -0.004 0.000 0.853 28 P CB 0.476 32.174 31.700 -0.003 0.000 0.788 29 K N -0.395 120.005 120.400 0.001 0.000 2.063 29 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 29 K C 2.139 178.747 176.600 0.014 0.000 1.048 29 K CA 1.316 57.608 56.287 0.008 0.000 0.928 29 K CB -0.827 31.672 32.500 -0.002 0.000 0.713 29 K HN -0.024 nan 8.250 nan 0.000 0.442 30 V N 1.168 121.084 119.914 0.003 0.000 2.270 30 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 30 V C 2.144 178.247 176.094 0.014 0.000 1.043 30 V CA 1.599 63.901 62.300 0.004 0.000 1.014 30 V CB -0.350 31.467 31.823 -0.009 0.000 0.645 30 V HN 0.272 nan 8.190 nan 0.000 0.447 31 I N 0.712 121.288 120.570 0.010 0.000 2.208 31 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 31 I C 2.174 178.305 176.117 0.024 0.000 1.097 31 I CA 2.166 63.473 61.300 0.012 0.000 1.363 31 I CB -0.568 37.435 38.000 0.004 0.000 1.051 31 I HN 0.387 nan 8.210 nan 0.000 0.413 32 N N -0.225 118.497 118.700 0.036 0.000 2.166 32 N HA -0.237 4.501 4.740 -0.002 0.000 0.186 32 N C 2.216 177.817 175.510 0.151 0.000 1.019 32 N CA 0.846 53.938 53.050 0.071 0.000 0.856 32 N CB -0.145 38.391 38.487 0.082 0.000 0.993 32 N HN 0.258 nan 8.380 nan 0.000 0.426 33 R N 0.444 121.009 120.500 0.110 0.000 2.083 33 R HA -0.106 4.232 4.340 -0.002 0.000 0.237 33 R C 2.139 178.505 176.300 0.110 0.000 1.137 33 R CA 0.981 57.145 56.100 0.108 0.000 0.951 33 R CB -0.310 30.018 30.300 0.047 0.000 0.851 33 R HN 0.294 nan 8.270 nan 0.000 0.434 34 L N 0.369 121.633 121.223 0.068 0.000 2.093 34 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 34 L C 2.155 179.050 176.870 0.042 0.000 1.085 34 L CA 1.952 56.822 54.840 0.050 0.000 0.755 34 L CB -1.043 41.033 42.059 0.028 0.000 0.904 34 L HN 0.277 nan 8.230 nan 0.000 0.435 35 A N -0.833 122.000 122.820 0.022 0.000 1.902 35 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 35 A C 1.951 179.502 177.584 -0.054 0.000 1.181 35 A CA 1.808 53.823 52.037 -0.037 0.000 0.623 35 A CB -0.870 18.078 19.000 -0.086 0.000 0.818 35 A HN 0.605 nan 8.150 nan 0.000 0.443 36 H N -0.281 118.792 119.070 0.004 0.000 2.321 36 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 36 H C 2.226 177.560 175.328 0.009 0.000 1.087 36 H CA 1.670 57.721 56.048 0.006 0.000 1.319 36 H CB 0.090 29.856 29.762 0.007 0.000 1.379 36 H HN 0.436 nan 8.280 nan 0.000 0.501 37 E N 0.268 120.555 120.200 0.144 0.000 2.070 37 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 37 E C 2.521 179.154 176.600 0.055 0.000 1.004 37 E CA 1.146 57.599 56.400 0.087 0.000 0.805 37 E CB -0.601 29.145 29.700 0.078 0.000 0.744 37 E HN 0.295 nan 8.360 nan 0.000 0.451 38 V N 2.472 122.408 119.914 0.037 0.000 2.295 38 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 38 V C 2.628 178.723 176.094 0.001 0.000 1.049 38 V CA 1.900 64.208 62.300 0.013 0.000 1.024 38 V CB -0.785 31.037 31.823 -0.001 0.000 0.648 38 V HN 0.342 nan 8.190 nan 0.000 0.447 39 I N -1.103 119.461 120.570 -0.009 0.000 2.286 39 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 39 I C 2.332 178.456 176.117 0.012 0.000 1.115 39 I CA 1.775 63.066 61.300 -0.014 0.000 1.392 39 I CB -0.575 37.398 38.000 -0.046 0.000 1.065 39 I HN 0.176 nan 8.210 nan 0.000 0.418 40 E N 1.772 121.993 120.200 0.035 0.000 2.097 40 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 40 E C 2.324 178.936 176.600 0.019 0.000 1.000 40 E CA 2.011 58.435 56.400 0.040 0.000 0.804 40 E CB -0.578 29.154 29.700 0.055 0.000 0.740 40 E HN 0.702 nan 8.360 nan 0.000 0.454 41 A N 0.726 123.550 122.820 0.006 0.000 1.873 41 A HA -0.261 4.058 4.320 -0.002 0.000 0.215 41 A C 2.171 179.750 177.584 -0.007 0.000 1.186 41 A CA 2.054 54.082 52.037 -0.014 0.000 0.616 41 A CB -0.724 18.267 19.000 -0.016 0.000 0.823 41 A HN 0.374 nan 8.150 nan 0.000 0.442 42 Q N -0.393 119.407 119.800 -0.001 0.000 2.119 42 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 42 Q C 1.852 177.858 176.000 0.009 0.000 0.972 42 Q CA 1.903 57.708 55.803 0.003 0.000 0.847 42 Q CB -0.588 28.149 28.738 -0.003 0.000 0.903 42 Q HN 0.710 nan 8.270 nan 0.000 0.433 43 Q N 0.220 120.028 119.800 0.012 0.000 2.226 43 Q HA -0.034 4.305 4.340 -0.002 0.000 0.204 43 Q C 1.930 177.947 176.000 0.028 0.000 0.975 43 Q CA 1.228 57.043 55.803 0.019 0.000 0.866 43 Q CB -0.212 28.540 28.738 0.023 0.000 0.915 43 Q HN 0.629 nan 8.270 nan 0.000 0.440 44 A N -0.359 122.477 122.820 0.027 0.000 2.209 44 A HA 0.190 4.508 4.320 -0.002 0.000 0.212 44 A C 1.512 179.121 177.584 0.042 0.000 1.158 44 A CA 1.044 53.108 52.037 0.044 0.000 0.742 44 A CB -0.171 18.848 19.000 0.030 0.000 0.790 44 A HN 0.476 nan 8.150 nan 0.000 0.472 45 G N -2.617 106.200 108.800 0.028 0.000 2.192 45 G HA2 0.177 4.136 3.960 -0.002 0.000 0.193 45 G HA3 0.177 4.136 3.960 -0.002 0.000 0.193 45 G C 0.370 175.285 174.900 0.025 0.000 0.999 45 G CA 0.056 45.173 45.100 0.028 0.000 0.659 45 G HN 1.473 nan 8.290 nan 0.000 0.503 46 A N 0.257 123.088 122.820 0.018 0.000 2.425 46 A HA 0.632 4.951 4.320 -0.002 0.000 0.249 46 A C 0.493 178.091 177.584 0.023 0.000 1.084 46 A CA 0.317 52.367 52.037 0.021 0.000 0.781 46 A CB 0.262 19.266 19.000 0.007 0.000 1.019 46 A HN 0.463 nan 8.150 nan 0.000 0.490 47 Q N 1.301 121.121 119.800 0.033 0.000 2.390 47 Q HA 0.440 4.779 4.340 -0.002 0.000 0.249 47 Q C -1.088 174.932 176.000 0.033 0.000 0.996 47 Q CA -0.378 55.447 55.803 0.036 0.000 0.899 47 Q CB 1.492 30.259 28.738 0.049 0.000 1.216 47 Q HN 0.491 nan 8.270 nan 0.000 0.465 48 V N 1.792 121.714 119.914 0.014 0.000 2.398 48 V HA 0.674 4.793 4.120 -0.002 0.000 0.286 48 V C -0.172 175.905 176.094 -0.028 0.000 1.026 48 V CA -0.723 61.577 62.300 0.000 0.000 0.868 48 V CB 1.383 33.199 31.823 -0.011 0.000 0.982 48 V HN 0.784 nan 8.190 nan 0.000 0.443 49 A N 6.088 128.900 122.820 -0.014 0.000 2.330 49 A HA 0.910 5.229 4.320 -0.002 0.000 0.327 49 A C -0.891 176.662 177.584 -0.052 0.000 1.155 49 A CA -0.574 51.413 52.037 -0.084 0.000 0.803 49 A CB 0.969 20.016 19.000 0.079 0.000 1.208 49 A HN 0.792 nan 8.150 nan 0.000 0.477 50 L N 2.282 123.426 121.223 -0.130 0.000 2.346 50 L HA 0.672 5.011 4.340 -0.002 0.000 0.276 50 L C -1.047 175.830 176.870 0.012 0.000 1.006 50 L CA -0.950 53.866 54.840 -0.039 0.000 0.817 50 L CB 2.055 44.082 42.059 -0.053 0.000 1.272 50 L HN 0.421 nan 8.230 nan 0.000 0.421 51 V N 4.523 124.480 119.914 0.071 0.000 2.525 51 V HA 0.496 4.615 4.120 -0.002 0.000 0.299 51 V C -0.343 175.793 176.094 0.069 0.000 1.034 51 V CA -0.263 62.097 62.300 0.100 0.000 0.863 51 V CB 2.318 34.220 31.823 0.131 0.000 0.999 51 V HN 0.515 nan 8.190 nan 0.000 0.423 52 I N 3.784 124.390 120.570 0.060 0.000 2.436 52 I HA 0.571 4.740 4.170 -0.002 0.000 0.289 52 I C 0.976 177.126 176.117 0.054 0.000 1.010 52 I CA -0.447 60.882 61.300 0.048 0.000 1.098 52 I CB 2.039 40.060 38.000 0.035 0.000 1.266 52 I HN 0.699 nan 8.210 nan 0.000 0.434 53 G N 3.117 111.949 108.800 0.054 0.000 2.683 53 G HA2 0.369 4.328 3.960 -0.002 0.000 0.260 53 G HA3 0.369 4.328 3.960 -0.002 0.000 0.260 53 G C 0.696 175.638 174.900 0.070 0.000 1.238 53 G CA -0.026 45.112 45.100 0.063 0.000 0.934 53 G HN 0.832 nan 8.290 nan 0.000 0.534 54 G N -1.571 107.285 108.800 0.094 0.000 3.863 54 G HA2 0.378 4.337 3.960 -0.002 0.000 0.290 54 G HA3 0.378 4.337 3.960 -0.002 0.000 0.290 54 G C 1.092 176.084 174.900 0.153 0.000 1.018 54 G CA 0.871 46.040 45.100 0.115 0.000 0.824 54 G HN 0.939 nan 8.290 nan 0.000 0.507 55 G N 1.304 110.175 108.800 0.118 0.000 2.598 55 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.215 55 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.215 55 G C 1.359 176.293 174.900 0.058 0.000 1.131 55 G CA 0.893 46.045 45.100 0.087 0.000 0.785 55 G HN 0.657 nan 8.290 nan 0.000 0.539 56 N N -0.506 118.236 118.700 0.069 0.000 2.494 56 N HA 0.121 4.859 4.740 -0.002 0.000 0.182 56 N C 1.706 177.281 175.510 0.108 0.000 1.076 56 N CA 0.472 53.564 53.050 0.071 0.000 0.908 56 N CB -0.034 38.487 38.487 0.056 0.000 0.967 56 N HN 0.405 nan 8.380 nan 0.000 0.449 57 I N -1.264 119.377 120.570 0.119 0.000 3.570 57 I HA 0.133 4.302 4.170 -0.002 0.000 0.270 57 I C -0.060 176.154 176.117 0.161 0.000 1.162 57 I CA -0.332 61.049 61.300 0.135 0.000 1.413 57 I CB 0.243 38.321 38.000 0.130 0.000 1.437 57 I HN 0.017 nan 8.210 nan 0.000 0.457 58 F N 5.751 125.716 119.950 0.024 0.000 2.566 58 F HA 0.330 4.856 4.527 -0.001 0.000 0.349 58 F C 0.493 176.300 175.800 0.012 0.000 1.245 58 F CA -0.347 57.660 58.000 0.012 0.000 1.169 58 F CB -0.301 38.705 39.000 0.010 0.000 1.470 58 F HN 0.024 nan 8.300 nan 0.000 0.634 59 R N 3.765 124.117 120.500 -0.247 0.000 2.712 59 R HA 0.775 5.113 4.340 -0.002 0.000 0.272 59 R C -0.567 175.625 176.300 -0.179 0.000 1.032 59 R CA -0.568 55.372 56.100 -0.266 0.000 0.874 59 R CB 1.142 31.378 30.300 -0.107 0.000 1.256 59 R HN 0.855 nan 8.270 nan 0.000 0.468 60 G N -0.501 108.206 108.800 -0.155 0.000 2.663 60 G HA2 0.159 4.118 3.960 -0.002 0.000 0.686 60 G HA3 0.159 4.118 3.960 -0.002 0.000 0.686 60 G C 0.443 175.276 174.900 -0.111 0.000 1.288 60 G CA -0.017 45.022 45.100 -0.103 0.000 0.836 60 G HN 1.083 nan 8.290 nan 0.000 0.584 61 A N -0.229 122.547 122.820 -0.073 0.000 1.930 61 A HA 0.315 4.634 4.320 -0.002 0.000 0.217 61 A C 2.787 180.342 177.584 -0.049 0.000 1.175 61 A CA 2.635 54.637 52.037 -0.060 0.000 0.627 61 A CB -0.832 18.144 19.000 -0.040 0.000 0.815 61 A HN 2.351 nan 8.150 nan 0.000 0.443 62 G N -0.695 108.081 108.800 -0.040 0.000 2.421 62 G HA2 0.001 3.960 3.960 -0.002 0.000 0.217 62 G HA3 0.001 3.960 3.960 -0.002 0.000 0.217 62 G C 1.521 176.424 174.900 0.004 0.000 1.143 62 G CA 0.967 46.056 45.100 -0.017 0.000 0.784 62 G HN 0.411 nan 8.290 nan 0.000 0.541 63 L N -0.090 121.125 121.223 -0.013 0.000 2.262 63 L HA 0.299 4.638 4.340 -0.002 0.000 0.197 63 L C 2.237 179.127 176.870 0.032 0.000 1.073 63 L CA 0.659 55.541 54.840 0.069 0.000 0.800 63 L CB 0.004 42.124 42.059 0.101 0.000 0.987 63 L HN 0.191 nan 8.230 nan 0.000 0.470 64 A N 0.798 123.407 122.820 -0.353 0.000 3.197 64 A HA 0.580 4.899 4.320 -0.002 0.000 0.263 64 A C 0.482 177.949 177.584 -0.195 0.000 1.524 64 A CA -0.289 51.403 52.037 -0.575 0.000 1.176 64 A CB -0.791 17.596 19.000 -1.022 0.000 1.096 64 A HN 0.215 nan 8.150 nan 0.000 0.655 65 A N 0.398 123.186 122.820 -0.053 0.000 2.425 65 A HA 0.452 4.771 4.320 -0.002 0.000 0.249 65 A C 1.552 179.134 177.584 -0.003 0.000 1.084 65 A CA 0.286 52.308 52.037 -0.024 0.000 0.781 65 A CB 0.181 19.182 19.000 0.002 0.000 1.019 65 A HN 1.250 nan 8.150 nan 0.000 0.490 66 S N 1.941 117.634 115.700 -0.011 0.000 2.423 66 S HA -0.043 4.426 4.470 -0.002 0.000 0.231 66 S C 1.413 176.021 174.600 0.013 0.000 1.014 66 S CA 1.049 59.250 58.200 0.002 0.000 0.965 66 S CB -0.285 62.912 63.200 -0.005 0.000 0.785 66 S HN 1.229 nan 8.310 nan 0.000 0.495 67 G N 0.581 109.388 108.800 0.011 0.000 3.314 67 G HA2 0.414 4.373 3.960 -0.002 0.000 0.238 67 G HA3 0.414 4.373 3.960 -0.002 0.000 0.238 67 G C -0.013 174.901 174.900 0.023 0.000 1.184 67 G CA -0.437 44.672 45.100 0.015 0.000 0.806 67 G HN 0.446 nan 8.290 nan 0.000 0.536 68 M N 0.788 120.408 119.600 0.032 0.000 2.342 68 M HA 0.385 4.864 4.480 -0.002 0.000 0.332 68 M C -0.199 176.120 176.300 0.030 0.000 1.166 68 M CA -0.886 54.438 55.300 0.040 0.000 1.086 68 M CB 1.390 34.034 32.600 0.073 0.000 1.541 68 M HN 0.040 nan 8.290 nan 0.000 0.462 69 D N 1.782 122.193 120.400 0.019 0.000 2.443 69 D HA 0.019 4.658 4.640 -0.002 0.000 0.239 69 D C 0.800 177.080 176.300 -0.033 0.000 1.136 69 D CA 0.342 54.345 54.000 0.004 0.000 0.879 69 D CB 0.822 41.623 40.800 0.002 0.000 1.195 69 D HN 0.511 nan 8.370 nan 0.000 0.443 70 R N 2.785 123.255 120.500 -0.050 0.000 2.066 70 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 70 R C 1.866 177.954 176.300 -0.353 0.000 1.131 70 R CA 0.855 56.859 56.100 -0.159 0.000 0.955 70 R CB -0.679 29.548 30.300 -0.122 0.000 0.851 70 R HN 0.494 nan 8.270 nan 0.000 0.432 71 V N 0.439 120.146 119.914 -0.345 0.000 2.295 71 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 71 V C 2.338 178.128 176.094 -0.505 0.000 1.049 71 V CA 2.267 64.279 62.300 -0.481 0.000 1.024 71 V CB -0.729 30.935 31.823 -0.265 0.000 0.648 71 V HN 0.388 nan 8.190 nan 0.000 0.447 72 T N 0.364 114.769 114.554 -0.248 0.000 2.635 72 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 72 T C 1.890 176.486 174.700 -0.172 0.000 1.040 72 T CA 1.826 63.848 62.100 -0.130 0.000 1.156 72 T CB -0.813 68.033 68.868 -0.037 0.000 0.863 72 T HN 0.643 nan 8.240 nan 0.000 0.430 73 G N 1.570 110.269 108.800 -0.169 0.000 2.446 73 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 73 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 73 G C 1.364 175.951 174.900 -0.522 0.000 1.168 73 G CA 1.084 46.056 45.100 -0.213 0.000 0.771 73 G HN 0.405 nan 8.290 nan 0.000 0.551 74 D N 0.046 120.202 120.400 -0.406 0.000 2.149 74 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 74 D C 2.189 178.326 176.300 -0.273 0.000 0.990 74 D CA 0.905 54.683 54.000 -0.369 0.000 0.839 74 D CB -0.276 40.290 40.800 -0.391 0.000 0.948 74 D HN 0.286 nan 8.370 nan 0.000 0.460 75 H N 0.169 119.090 119.070 -0.248 0.000 2.353 75 H HA 0.012 4.567 4.556 -0.002 0.000 0.300 75 H C 2.309 177.492 175.328 -0.241 0.000 1.090 75 H CA 0.712 56.647 56.048 -0.189 0.000 1.327 75 H CB -0.372 29.314 29.762 -0.126 0.000 1.383 75 H HN 0.212 nan 8.280 nan 0.000 0.508 76 M N -0.483 118.978 119.600 -0.233 0.000 2.086 76 M HA -0.098 4.381 4.480 -0.002 0.000 0.261 76 M C 2.634 178.656 176.300 -0.464 0.000 1.067 76 M CA 1.648 56.744 55.300 -0.339 0.000 1.116 76 M CB -0.563 31.774 32.600 -0.438 0.000 1.348 76 M HN 0.319 nan 8.290 nan 0.000 0.407 77 G N 0.297 108.611 108.800 -0.809 0.000 2.446 77 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G C 1.509 176.318 174.900 -0.151 0.000 1.168 77 G CA 0.915 45.726 45.100 -0.481 0.000 0.771 77 G HN 0.349 nan 8.290 nan 0.000 0.551 78 M N -0.389 119.142 119.600 -0.114 0.000 2.082 78 M HA -0.079 4.400 4.480 -0.002 0.000 0.258 78 M C 2.454 178.739 176.300 -0.025 0.000 1.069 78 M CA 1.062 56.342 55.300 -0.033 0.000 1.102 78 M CB -0.417 32.185 32.600 0.002 0.000 1.336 78 M HN 0.133 nan 8.290 nan 0.000 0.404 79 L N 0.155 121.352 121.223 -0.043 0.000 2.083 79 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 79 L C 2.789 179.658 176.870 -0.002 0.000 1.083 79 L CA 2.032 56.857 54.840 -0.025 0.000 0.752 79 L CB -1.700 40.338 42.059 -0.034 0.000 0.899 79 L HN 0.266 nan 8.230 nan 0.000 0.433 80 A N -0.602 122.219 122.820 0.001 0.000 1.883 80 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 80 A C 2.410 180.022 177.584 0.046 0.000 1.186 80 A CA 2.549 54.613 52.037 0.045 0.000 0.624 80 A CB -1.077 17.981 19.000 0.096 0.000 0.822 80 A HN 0.543 nan 8.150 nan 0.000 0.444 81 T N -2.180 112.397 114.554 0.038 0.000 2.788 81 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 81 T C 1.689 176.411 174.700 0.037 0.000 1.044 81 T CA 1.634 63.760 62.100 0.042 0.000 1.139 81 T CB -0.977 67.916 68.868 0.043 0.000 0.867 81 T HN 0.114 nan 8.240 nan 0.000 0.454 82 V N 1.753 121.684 119.914 0.029 0.000 2.332 82 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 82 V C 2.713 178.822 176.094 0.025 0.000 1.055 82 V CA 1.761 64.077 62.300 0.027 0.000 1.038 82 V CB -0.769 31.065 31.823 0.019 0.000 0.651 82 V HN 0.505 nan 8.190 nan 0.000 0.450 83 I N 0.416 121.002 120.570 0.027 0.000 2.226 83 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 83 I C 2.262 178.396 176.117 0.029 0.000 1.100 83 I CA 1.990 63.307 61.300 0.028 0.000 1.374 83 I CB -0.594 37.427 38.000 0.035 0.000 1.057 83 I HN 0.406 nan 8.210 nan 0.000 0.413 84 N N 0.599 119.319 118.700 0.034 0.000 2.166 84 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 84 N C 1.968 177.490 175.510 0.019 0.000 1.019 84 N CA 1.084 54.153 53.050 0.030 0.000 0.856 84 N CB -0.148 38.361 38.487 0.037 0.000 0.993 84 N HN 0.335 nan 8.380 nan 0.000 0.426 85 A N 0.867 123.698 122.820 0.019 0.000 1.902 85 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 85 A C 1.977 179.559 177.584 -0.002 0.000 1.181 85 A CA 0.995 53.037 52.037 0.007 0.000 0.623 85 A CB -0.514 18.495 19.000 0.016 0.000 0.818 85 A HN 0.107 nan 8.150 nan 0.000 0.443 86 L N -0.360 120.865 121.223 0.004 0.000 2.042 86 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 86 L C 2.952 179.820 176.870 -0.003 0.000 1.076 86 L CA 1.948 56.788 54.840 -0.001 0.000 0.749 86 L CB -1.240 40.823 42.059 0.006 0.000 0.893 86 L HN 0.418 nan 8.230 nan 0.000 0.432 87 A N -1.634 121.188 122.820 0.003 0.000 1.898 87 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 87 A C 2.299 179.879 177.584 -0.007 0.000 1.181 87 A CA 1.877 53.915 52.037 0.002 0.000 0.620 87 A CB -0.503 18.503 19.000 0.011 0.000 0.819 87 A HN 0.367 nan 8.150 nan 0.000 0.442 88 M N -0.096 119.499 119.600 -0.008 0.000 2.086 88 M HA -0.201 4.278 4.480 -0.002 0.000 0.261 88 M C 2.269 178.551 176.300 -0.030 0.000 1.067 88 M CA 2.334 57.624 55.300 -0.017 0.000 1.116 88 M CB -0.594 31.996 32.600 -0.017 0.000 1.348 88 M HN 0.619 nan 8.290 nan 0.000 0.407 89 Q N -0.452 119.329 119.800 -0.031 0.000 2.061 89 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 89 Q C 1.899 177.877 176.000 -0.038 0.000 0.984 89 Q CA 2.292 58.070 55.803 -0.041 0.000 0.846 89 Q CB -0.592 28.122 28.738 -0.040 0.000 0.902 89 Q HN 0.651 nan 8.270 nan 0.000 0.421 90 D N -0.581 119.803 120.400 -0.028 0.000 2.097 90 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 90 D C 1.764 178.045 176.300 -0.031 0.000 0.989 90 D CA 1.381 55.366 54.000 -0.025 0.000 0.827 90 D CB 0.053 40.844 40.800 -0.015 0.000 0.966 90 D HN 0.419 nan 8.370 nan 0.000 0.456 91 A N 0.782 123.584 122.820 -0.030 0.000 1.940 91 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 91 A C 2.478 180.022 177.584 -0.065 0.000 1.176 91 A CA 0.908 52.922 52.037 -0.039 0.000 0.631 91 A CB -0.663 18.320 19.000 -0.029 0.000 0.814 91 A HN 0.287 nan 8.150 nan 0.000 0.446 92 L N -0.976 120.209 121.223 -0.064 0.000 2.023 92 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 92 L C 2.611 179.437 176.870 -0.075 0.000 1.073 92 L CA 1.585 56.379 54.840 -0.078 0.000 0.745 92 L CB -0.605 41.414 42.059 -0.066 0.000 0.900 92 L HN 0.437 nan 8.230 nan 0.000 0.435 93 E N 0.197 120.363 120.200 -0.058 0.000 2.160 93 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 93 E C 2.039 178.611 176.600 -0.046 0.000 0.991 93 E CA 1.026 57.396 56.400 -0.049 0.000 0.810 93 E CB -0.018 29.657 29.700 -0.041 0.000 0.742 93 E HN 0.395 nan 8.360 nan 0.000 0.466 94 K N 0.082 120.453 120.400 -0.048 0.000 2.360 94 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 94 K C 1.059 177.626 176.600 -0.055 0.000 1.046 94 K CA 0.526 56.788 56.287 -0.042 0.000 0.945 94 K CB 0.170 32.648 32.500 -0.037 0.000 0.750 94 K HN 0.013 nan 8.250 nan 0.000 0.464 95 L N -0.579 120.593 121.223 -0.085 0.000 2.667 95 L HA 0.202 4.541 4.340 -0.002 0.000 0.232 95 L C 1.050 177.878 176.870 -0.070 0.000 1.138 95 L CA 0.676 55.450 54.840 -0.109 0.000 0.921 95 L CB 0.197 42.127 42.059 -0.215 0.000 1.180 95 L HN 0.358 nan 8.230 nan 0.000 0.487 96 G N -0.927 107.842 108.800 -0.050 0.000 2.159 96 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.256 96 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.256 96 G C 0.625 175.503 174.900 -0.036 0.000 0.977 96 G CA 0.193 45.272 45.100 -0.035 0.000 0.652 96 G HN 0.659 nan 8.290 nan 0.000 0.531 97 A N -0.041 122.750 122.820 -0.048 0.000 2.407 97 A HA 0.613 4.932 4.320 -0.002 0.000 0.248 97 A C 0.501 178.058 177.584 -0.044 0.000 1.082 97 A CA 0.144 52.153 52.037 -0.046 0.000 0.785 97 A CB 0.460 19.426 19.000 -0.057 0.000 1.020 97 A HN 0.184 nan 8.150 nan 0.000 0.489 98 K N 1.489 121.864 120.400 -0.042 0.000 2.253 98 K HA 0.520 4.839 4.320 -0.002 0.000 0.277 98 K C -1.077 175.482 176.600 -0.069 0.000 1.053 98 K CA -0.222 56.036 56.287 -0.049 0.000 0.892 98 K CB 1.231 33.710 32.500 -0.035 0.000 1.102 98 K HN 0.364 nan 8.250 nan 0.000 0.469 99 V N 3.870 123.731 119.914 -0.088 0.000 2.709 99 V HA 0.513 4.631 4.120 -0.002 0.000 0.308 99 V C -0.290 175.714 176.094 -0.151 0.000 1.062 99 V CA -1.070 61.164 62.300 -0.109 0.000 0.901 99 V CB 2.244 34.015 31.823 -0.088 0.000 1.003 99 V HN 0.535 nan 8.190 nan 0.000 0.425 100 R N 2.256 122.639 120.500 -0.195 0.000 2.532 100 R HA 0.609 4.948 4.340 -0.002 0.000 0.297 100 R C -1.144 175.064 176.300 -0.153 0.000 0.984 100 R CA -0.573 55.385 56.100 -0.238 0.000 0.884 100 R CB 2.104 32.093 30.300 -0.519 0.000 1.182 100 R HN 0.589 nan 8.270 nan 0.000 0.442 101 V N 4.580 124.445 119.914 -0.083 0.000 2.427 101 V HA 0.616 4.735 4.120 -0.002 0.000 0.286 101 V C -0.478 175.656 176.094 0.066 0.000 1.034 101 V CA -0.523 61.761 62.300 -0.026 0.000 0.893 101 V CB 1.294 33.108 31.823 -0.016 0.000 0.982 101 V HN 0.692 nan 8.190 nan 0.000 0.452 102 M N 6.234 125.939 119.600 0.175 0.000 2.326 102 M HA 0.479 4.958 4.480 -0.002 0.000 0.306 102 M C -0.382 176.107 176.300 0.315 0.000 1.054 102 M CA -0.229 55.255 55.300 0.307 0.000 0.922 102 M CB 2.128 35.055 32.600 0.546 0.000 1.632 102 M HN 0.703 nan 8.290 nan 0.000 0.436 103 S N 1.104 116.933 115.700 0.215 0.000 2.593 103 S HA 0.737 5.206 4.470 -0.002 0.000 0.297 103 S C 0.672 175.353 174.600 0.135 0.000 1.112 103 S CA -0.274 58.014 58.200 0.147 0.000 1.043 103 S CB 1.747 64.999 63.200 0.086 0.000 1.054 103 S HN 0.770 nan 8.310 nan 0.000 0.516 104 A N 2.966 125.824 122.820 0.063 0.000 2.169 104 A HA 0.325 4.644 4.320 -0.002 0.000 0.212 104 A C 0.860 178.460 177.584 0.026 0.000 1.153 104 A CA 0.287 52.338 52.037 0.024 0.000 0.756 104 A CB -0.669 18.299 19.000 -0.054 0.000 0.813 104 A HN 0.904 nan 8.150 nan 0.000 0.471 105 I N -3.088 117.497 120.570 0.024 0.000 2.509 105 I HA 0.643 4.812 4.170 -0.002 0.000 0.293 105 I C -1.254 174.873 176.117 0.017 0.000 1.020 105 I CA -1.346 59.958 61.300 0.006 0.000 1.088 105 I CB 1.763 39.747 38.000 -0.027 0.000 1.267 105 I HN -0.271 nan 8.210 nan 0.000 0.430 106 K N 6.301 126.709 120.400 0.012 0.000 2.416 106 K HA 0.499 4.818 4.320 -0.002 0.000 0.283 106 K C -0.840 175.762 176.600 0.003 0.000 1.037 106 K CA 0.442 56.738 56.287 0.015 0.000 0.995 106 K CB 0.415 32.921 32.500 0.010 0.000 0.938 106 K HN 0.579 nan 8.250 nan 0.000 0.475 107 I N 2.659 123.235 120.570 0.010 0.000 2.503 107 I HA 0.142 4.311 4.170 -0.002 0.000 0.282 107 I C -0.569 175.553 176.117 0.008 0.000 1.059 107 I CA -0.853 60.449 61.300 0.003 0.000 1.081 107 I CB 1.647 39.649 38.000 0.002 0.000 1.210 107 I HN 0.507 nan 8.210 nan 0.000 0.450 108 N N 4.177 122.880 118.700 0.004 0.000 2.365 108 N HA -0.063 4.676 4.740 -0.002 0.000 0.265 108 N C 0.744 176.257 175.510 0.005 0.000 1.288 108 N CA 1.071 54.124 53.050 0.005 0.000 0.869 108 N CB 0.224 38.712 38.487 0.002 0.000 1.071 108 N HN 0.633 nan 8.380 nan 0.000 0.480 109 D N 0.618 121.023 120.400 0.008 0.000 2.978 109 D HA -0.214 4.425 4.640 -0.002 0.000 0.205 109 D C 0.865 177.168 176.300 0.005 0.000 1.093 109 D CA 1.419 55.422 54.000 0.006 0.000 1.006 109 D CB -0.997 39.805 40.800 0.003 0.000 1.116 109 D HN 0.305 nan 8.370 nan 0.000 0.419 110 V N -1.546 118.372 119.914 0.007 0.000 2.825 110 V HA 0.263 4.382 4.120 -0.002 0.000 0.246 110 V C 1.134 177.234 176.094 0.010 0.000 1.068 110 V CA 1.648 63.952 62.300 0.007 0.000 1.088 110 V CB 0.068 31.894 31.823 0.006 0.000 0.733 110 V HN 0.839 nan 8.190 nan 0.000 0.468 111 C N -0.117 119.193 119.300 0.017 0.000 3.295 111 C HA 0.692 5.151 4.460 -0.002 0.000 0.341 111 C C -0.487 174.526 174.990 0.039 0.000 1.418 111 C CA -0.622 58.411 59.018 0.025 0.000 1.240 111 C CB 1.039 28.799 27.740 0.034 0.000 1.562 111 C HN 0.743 nan 8.230 nan 0.000 0.457 112 E N 1.162 121.396 120.200 0.056 0.000 2.318 112 E HA 0.494 4.843 4.350 -0.002 0.000 0.265 112 E C -0.959 175.702 176.600 0.102 0.000 1.069 112 E CA -0.457 55.987 56.400 0.073 0.000 0.893 112 E CB 0.628 30.381 29.700 0.088 0.000 1.076 112 E HN 0.616 nan 8.360 nan 0.000 0.414 113 D N 0.876 121.329 120.400 0.087 0.000 2.362 113 D HA 0.035 4.674 4.640 -0.002 0.000 0.242 113 D C -0.508 175.883 176.300 0.153 0.000 1.132 113 D CA -0.181 53.884 54.000 0.109 0.000 0.907 113 D CB 0.427 41.267 40.800 0.065 0.000 1.195 113 D HN 0.319 nan 8.370 nan 0.000 0.429 114 F N 1.753 121.738 119.950 0.057 0.000 2.506 114 F HA 0.206 4.732 4.527 -0.002 0.000 0.371 114 F C -0.492 175.320 175.800 0.021 0.000 1.078 114 F CA -0.286 57.749 58.000 0.059 0.000 1.195 114 F CB 0.190 39.181 39.000 -0.016 0.000 1.099 114 F HN 0.066 nan 8.300 nan 0.000 0.548 115 I N 8.273 128.389 120.570 -0.756 0.000 2.439 115 I HA 0.220 4.389 4.170 -0.002 0.000 0.285 115 I C 0.986 176.546 176.117 -0.928 0.000 1.021 115 I CA -0.555 60.352 61.300 -0.655 0.000 1.091 115 I CB 1.489 39.314 38.000 -0.291 0.000 1.242 115 I HN 0.758 nan 8.210 nan 0.000 0.439 116 R N 5.353 125.318 120.500 -0.891 0.000 2.113 116 R HA -0.169 4.170 4.340 -0.002 0.000 0.244 116 R C 1.579 177.711 176.300 -0.279 0.000 1.142 116 R CA 1.842 57.615 56.100 -0.546 0.000 0.953 116 R CB 0.190 30.406 30.300 -0.140 0.000 0.860 116 R HN 0.508 nan 8.270 nan 0.000 0.438 117 R N 0.293 120.660 120.500 -0.222 0.000 2.092 117 R HA -0.062 4.276 4.340 -0.002 0.000 0.231 117 R C 2.345 178.539 176.300 -0.176 0.000 1.119 117 R CA 1.313 57.325 56.100 -0.147 0.000 0.970 117 R CB -0.518 29.710 30.300 -0.120 0.000 0.864 117 R HN 0.396 nan 8.270 nan 0.000 0.440 118 R N 0.283 120.639 120.500 -0.240 0.000 2.073 118 R HA 0.032 4.371 4.340 -0.002 0.000 0.229 118 R C 2.322 178.415 176.300 -0.344 0.000 1.120 118 R CA 1.147 57.057 56.100 -0.318 0.000 0.967 118 R CB -0.340 29.792 30.300 -0.280 0.000 0.862 118 R HN 0.176 nan 8.270 nan 0.000 0.436 119 A N 1.591 124.318 122.820 -0.155 0.000 1.873 119 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 119 A C 2.148 179.799 177.584 0.112 0.000 1.193 119 A CA 1.505 53.622 52.037 0.133 0.000 0.629 119 A CB -0.673 18.519 19.000 0.321 0.000 0.826 119 A HN 0.207 nan 8.150 nan 0.000 0.447 120 I N -1.247 119.348 120.570 0.043 0.000 2.194 120 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 120 I C 2.790 178.910 176.117 0.005 0.000 1.093 120 I CA 1.872 63.198 61.300 0.043 0.000 1.355 120 I CB -0.333 37.676 38.000 0.014 0.000 1.046 120 I HN 0.350 nan 8.210 nan 0.000 0.413 121 R N -0.029 120.421 120.500 -0.082 0.000 2.081 121 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 121 R C 2.333 178.604 176.300 -0.050 0.000 1.131 121 R CA 1.698 57.736 56.100 -0.104 0.000 0.960 121 R CB -0.293 29.893 30.300 -0.190 0.000 0.856 121 R HN 0.495 nan 8.270 nan 0.000 0.436 122 H N -0.671 118.410 119.070 0.017 0.000 2.353 122 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 122 H C 1.834 177.171 175.328 0.015 0.000 1.090 122 H CA 1.137 57.193 56.048 0.013 0.000 1.327 122 H CB 0.177 29.948 29.762 0.015 0.000 1.383 122 H HN 0.081 nan 8.280 nan 0.000 0.508 123 L N 1.137 122.450 121.223 0.151 0.000 2.005 123 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 123 L C 2.397 179.307 176.870 0.067 0.000 1.072 123 L CA 1.847 56.746 54.840 0.097 0.000 0.744 123 L CB -0.968 41.155 42.059 0.106 0.000 0.895 123 L HN 0.497 nan 8.230 nan 0.000 0.433 124 E N -0.780 119.453 120.200 0.054 0.000 2.401 124 E HA -0.229 4.119 4.350 -0.002 0.000 0.199 124 E C 1.429 178.051 176.600 0.036 0.000 1.023 124 E CA 1.054 57.476 56.400 0.037 0.000 0.859 124 E CB -0.251 29.463 29.700 0.023 0.000 0.780 124 E HN 0.418 nan 8.360 nan 0.000 0.523 125 K N -0.086 120.343 120.400 0.049 0.000 2.374 125 K HA 0.131 4.450 4.320 -0.002 0.000 0.196 125 K C 0.828 177.453 176.600 0.041 0.000 1.023 125 K CA 0.385 56.700 56.287 0.047 0.000 1.103 125 K CB 0.704 33.243 32.500 0.065 0.000 0.848 125 K HN 0.326 nan 8.250 nan 0.000 0.528 126 G N 2.184 111.008 108.800 0.039 0.000 2.143 126 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.249 126 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.249 126 G C -0.227 174.682 174.900 0.015 0.000 0.981 126 G CA -0.109 45.006 45.100 0.025 0.000 0.665 126 G HN 0.261 nan 8.290 nan 0.000 0.528 127 R N -0.131 120.383 120.500 0.023 0.000 2.441 127 R HA 0.526 4.865 4.340 -0.002 0.000 0.284 127 R C 0.796 177.080 176.300 -0.026 0.000 1.070 127 R CA -0.727 55.367 56.100 -0.010 0.000 1.047 127 R CB 0.814 31.099 30.300 -0.024 0.000 1.016 127 R HN 0.153 nan 8.270 nan 0.000 0.477 128 I N 2.347 122.881 120.570 -0.060 0.000 2.471 128 I HA 0.107 4.276 4.170 -0.002 0.000 0.286 128 I C 0.538 176.570 176.117 -0.142 0.000 1.079 128 I CA -0.083 61.166 61.300 -0.084 0.000 1.398 128 I CB 0.676 38.627 38.000 -0.082 0.000 1.403 128 I HN 0.669 nan 8.210 nan 0.000 0.530 129 A N 8.503 131.204 122.820 -0.199 0.000 2.260 129 A HA 0.672 4.991 4.320 -0.002 0.000 0.308 129 A C -0.136 177.096 177.584 -0.586 0.000 1.254 129 A CA -0.477 51.323 52.037 -0.396 0.000 0.874 129 A CB 0.222 18.943 19.000 -0.465 0.000 1.153 129 A HN 0.650 nan 8.150 nan 0.000 0.527 130 I N 2.999 123.285 120.570 -0.473 0.000 2.355 130 I HA 0.335 4.504 4.170 -0.002 0.000 0.288 130 I C -1.171 174.771 176.117 -0.290 0.000 0.999 130 I CA -0.329 60.765 61.300 -0.343 0.000 1.163 130 I CB 1.131 39.044 38.000 -0.145 0.000 1.316 130 I HN 0.458 nan 8.210 nan 0.000 0.454 131 F N 4.852 124.820 119.950 0.031 0.000 2.420 131 F HA 0.705 5.231 4.527 -0.002 0.000 0.342 131 F C 0.592 176.392 175.800 -0.001 0.000 1.113 131 F CA -0.709 57.299 58.000 0.013 0.000 1.059 131 F CB 1.502 40.480 39.000 -0.036 0.000 1.128 131 F HN 0.425 nan 8.300 nan 0.000 0.475 132 A N 1.900 124.840 122.820 0.200 0.000 2.386 132 A HA 0.815 5.134 4.320 -0.002 0.000 0.308 132 A C 0.372 177.996 177.584 0.067 0.000 1.128 132 A CA -0.395 51.704 52.037 0.104 0.000 0.789 132 A CB 1.047 20.093 19.000 0.076 0.000 1.325 132 A HN 1.776 nan 8.150 nan 0.000 0.437 133 A N -0.753 122.091 122.820 0.040 0.000 2.887 133 A HA 0.211 4.529 4.320 -0.002 0.000 0.257 133 A C 2.228 179.812 177.584 -0.000 0.000 1.372 133 A CA 1.774 53.821 52.037 0.018 0.000 0.879 133 A CB -2.030 16.979 19.000 0.014 0.000 1.082 133 A HN 3.162 nan 8.150 nan 0.000 0.703 134 G N -1.831 106.967 108.800 -0.003 0.000 2.690 134 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.334 134 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.334 134 G C 1.259 176.098 174.900 -0.101 0.000 1.250 134 G CA 1.602 46.683 45.100 -0.031 0.000 0.994 134 G HN 1.586 nan 8.290 nan 0.000 0.549 135 T N 1.242 115.739 114.554 -0.095 0.000 3.067 135 T HA 0.383 4.732 4.350 -0.002 0.000 0.257 135 T C 2.084 176.693 174.700 -0.151 0.000 1.105 135 T CA 1.992 63.981 62.100 -0.184 0.000 1.104 135 T CB -0.387 68.314 68.868 -0.278 0.000 0.925 135 T HN 2.317 nan 8.240 nan 0.000 0.498 136 G N 1.567 110.326 108.800 -0.069 0.000 2.217 136 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.246 136 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.246 136 G C 0.059 174.969 174.900 0.017 0.000 0.990 136 G CA -0.274 44.810 45.100 -0.027 0.000 0.627 136 G HN 0.482 nan 8.290 nan 0.000 0.522 137 N N 1.549 120.250 118.700 0.001 0.000 2.370 137 N HA 0.562 5.301 4.740 -0.002 0.000 0.303 137 N C -2.564 173.086 175.510 0.233 0.000 1.103 137 N CA -1.143 51.975 53.050 0.113 0.000 0.848 137 N CB 2.521 41.032 38.487 0.040 0.000 1.235 137 N HN 0.158 nan 8.380 nan 0.000 0.496 138 P HA 0.236 nan 4.420 nan 0.000 0.275 138 P C -0.209 177.224 177.300 0.222 0.000 1.266 138 P CA -0.072 63.023 63.100 -0.008 0.000 0.793 138 P CB 0.567 32.073 31.700 -0.323 0.000 1.074 139 F N -4.880 115.087 119.950 0.028 0.000 2.871 139 F HA -0.222 4.304 4.527 -0.002 0.000 0.326 139 F C 0.162 175.772 175.800 -0.317 0.000 0.675 139 F CA 0.835 58.752 58.000 -0.139 0.000 1.188 139 F CB -2.668 36.199 39.000 -0.222 0.000 1.567 139 F HN 0.087 nan 8.300 nan 0.000 0.325 140 F N -0.141 119.866 119.950 0.096 0.000 2.508 140 F HA 0.581 5.107 4.527 -0.002 0.000 0.325 140 F C 0.886 176.705 175.800 0.033 0.000 1.090 140 F CA -0.554 57.486 58.000 0.067 0.000 0.945 140 F CB 1.488 40.518 39.000 0.051 0.000 1.156 140 F HN -0.091 nan 8.300 nan 0.000 0.463 141 T N -2.472 112.199 114.554 0.195 0.000 2.810 141 T HA 0.200 4.549 4.350 -0.002 0.000 0.277 141 T C 1.002 175.771 174.700 0.115 0.000 0.973 141 T CA -0.454 61.720 62.100 0.123 0.000 0.949 141 T CB 1.132 70.057 68.868 0.096 0.000 1.075 141 T HN 0.574 nan 8.240 nan 0.000 0.537 142 T N 0.691 115.297 114.554 0.088 0.000 2.821 142 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 142 T C 1.493 176.238 174.700 0.075 0.000 1.046 142 T CA 1.376 63.521 62.100 0.074 0.000 1.139 142 T CB -0.555 68.355 68.868 0.069 0.000 0.871 142 T HN 0.629 nan 8.240 nan 0.000 0.454 143 D N 1.154 121.605 120.400 0.086 0.000 2.092 143 D HA -0.074 4.565 4.640 -0.002 0.000 0.193 143 D C 2.459 178.814 176.300 0.092 0.000 0.994 143 D CA 1.063 55.120 54.000 0.094 0.000 0.828 143 D CB -0.613 40.252 40.800 0.109 0.000 0.963 143 D HN 0.202 nan 8.370 nan 0.000 0.450 144 S N 0.067 115.835 115.700 0.113 0.000 2.380 144 S HA -0.211 4.258 4.470 -0.002 0.000 0.229 144 S C 2.092 176.714 174.600 0.038 0.000 1.050 144 S CA 1.751 60.021 58.200 0.116 0.000 1.100 144 S CB -0.843 62.493 63.200 0.226 0.000 0.984 144 S HN 0.470 nan 8.310 nan 0.000 0.434 145 G N 0.829 109.640 108.800 0.019 0.000 2.418 145 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.217 145 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.217 145 G C 1.567 176.423 174.900 -0.072 0.000 1.158 145 G CA 1.078 46.140 45.100 -0.062 0.000 0.771 145 G HN 0.617 nan 8.290 nan 0.000 0.545 146 A N 1.275 124.095 122.820 -0.000 0.000 1.877 146 A HA 0.219 4.538 4.320 -0.002 0.000 0.216 146 A C 2.853 180.438 177.584 0.002 0.000 1.186 146 A CA 2.432 54.484 52.037 0.024 0.000 0.620 146 A CB -0.924 18.115 19.000 0.066 0.000 0.822 146 A HN 0.829 nan 8.150 nan 0.000 0.443 147 A N -0.307 122.521 122.820 0.012 0.000 1.883 147 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 147 A C 2.195 179.755 177.584 -0.041 0.000 1.186 147 A CA 1.579 53.620 52.037 0.006 0.000 0.624 147 A CB -0.673 18.344 19.000 0.027 0.000 0.822 147 A HN 0.543 nan 8.150 nan 0.000 0.444 148 L N -0.919 120.257 121.223 -0.080 0.000 2.012 148 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 148 L C 2.550 179.301 176.870 -0.198 0.000 1.073 148 L CA 1.963 56.720 54.840 -0.138 0.000 0.748 148 L CB -0.594 41.355 42.059 -0.184 0.000 0.891 148 L HN 0.341 nan 8.230 nan 0.000 0.431 149 R N -0.107 120.226 120.500 -0.279 0.000 2.115 149 R HA -0.038 4.301 4.340 -0.002 0.000 0.230 149 R C 2.172 178.397 176.300 -0.124 0.000 1.111 149 R CA 1.237 57.093 56.100 -0.406 0.000 0.976 149 R CB -0.869 29.045 30.300 -0.643 0.000 0.870 149 R HN 0.475 nan 8.270 nan 0.000 0.445 150 A N 1.199 124.000 122.820 -0.031 0.000 1.898 150 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 150 A C 2.293 179.894 177.584 0.027 0.000 1.181 150 A CA 1.088 53.148 52.037 0.038 0.000 0.620 150 A CB -0.440 18.585 19.000 0.042 0.000 0.819 150 A HN 0.176 nan 8.150 nan 0.000 0.442 151 I N -0.631 119.936 120.570 -0.004 0.000 2.142 151 I HA -0.257 3.912 4.170 -0.002 0.000 0.240 151 I C 2.515 178.640 176.117 0.014 0.000 1.078 151 I CA 1.695 62.994 61.300 -0.001 0.000 1.343 151 I CB -0.552 37.434 38.000 -0.024 0.000 1.046 151 I HN 0.393 nan 8.210 nan 0.000 0.405 152 E N 1.057 121.260 120.200 0.005 0.000 2.085 152 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 152 E C 2.047 178.707 176.600 0.101 0.000 0.994 152 E CA 1.572 58.006 56.400 0.056 0.000 0.801 152 E CB -0.185 29.569 29.700 0.090 0.000 0.743 152 E HN 0.650 nan 8.360 nan 0.000 0.453 153 I N -2.746 117.894 120.570 0.117 0.000 3.564 153 I HA 0.243 4.411 4.170 -0.002 0.000 0.294 153 I C 1.000 177.179 176.117 0.103 0.000 1.289 153 I CA 0.436 61.826 61.300 0.149 0.000 1.325 153 I CB -0.414 37.728 38.000 0.237 0.000 1.039 153 I HN 0.065 nan 8.210 nan 0.000 0.474 154 G N 2.090 110.935 108.800 0.075 0.000 2.323 154 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.292 154 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.292 154 G C 0.398 175.341 174.900 0.071 0.000 1.040 154 G CA 0.201 45.337 45.100 0.061 0.000 0.942 154 G HN 0.982 nan 8.290 nan 0.000 0.506 155 A N -0.431 122.435 122.820 0.078 0.000 2.498 155 A HA 0.506 4.824 4.320 -0.002 0.000 0.239 155 A C 1.272 178.903 177.584 0.080 0.000 1.068 155 A CA 0.643 52.728 52.037 0.082 0.000 0.766 155 A CB 0.396 19.444 19.000 0.080 0.000 1.003 155 A HN 0.323 nan 8.150 nan 0.000 0.497 156 D N 0.270 120.732 120.400 0.104 0.000 2.305 156 D HA 0.101 4.740 4.640 -0.002 0.000 0.206 156 D C 0.071 176.443 176.300 0.120 0.000 0.974 156 D CA 0.950 55.045 54.000 0.159 0.000 0.871 156 D CB 0.262 41.219 40.800 0.260 0.000 0.947 156 D HN 0.358 nan 8.370 nan 0.000 0.516 157 L N 1.237 122.456 121.223 -0.007 0.000 2.516 157 L HA 0.323 4.662 4.340 -0.002 0.000 0.267 157 L C -1.519 175.289 176.870 -0.103 0.000 0.957 157 L CA -0.511 54.214 54.840 -0.190 0.000 0.860 157 L CB 2.733 44.427 42.059 -0.608 0.000 1.265 157 L HN -0.161 nan 8.230 nan 0.000 0.403 158 L N 5.205 126.391 121.223 -0.061 0.000 2.261 158 L HA 0.421 4.760 4.340 -0.002 0.000 0.289 158 L C -1.132 175.727 176.870 -0.019 0.000 1.059 158 L CA -0.640 54.195 54.840 -0.008 0.000 0.816 158 L CB 0.980 43.062 42.059 0.037 0.000 1.191 158 L HN 0.510 nan 8.230 nan 0.000 0.431 159 L N 5.921 127.146 121.223 0.003 0.000 2.264 159 L HA 0.404 4.743 4.340 -0.002 0.000 0.289 159 L C -0.053 176.950 176.870 0.221 0.000 1.044 159 L CA 0.046 54.931 54.840 0.075 0.000 0.807 159 L CB 1.189 43.250 42.059 0.004 0.000 1.192 159 L HN 0.429 nan 8.230 nan 0.000 0.425 160 K N 3.086 123.645 120.400 0.265 0.000 2.389 160 K HA 0.725 5.044 4.320 -0.002 0.000 0.261 160 K C -0.627 176.062 176.600 0.149 0.000 1.014 160 K CA -0.499 55.902 56.287 0.190 0.000 0.920 160 K CB 1.050 33.633 32.500 0.138 0.000 1.149 160 K HN 0.727 nan 8.250 nan 0.000 0.444 161 A N 3.596 126.407 122.820 -0.014 0.000 2.362 161 A HA 0.408 4.727 4.320 -0.002 0.000 0.276 161 A C -0.387 177.067 177.584 -0.217 0.000 1.153 161 A CA -0.062 51.730 52.037 -0.409 0.000 0.813 161 A CB 0.433 19.156 19.000 -0.461 0.000 1.081 161 A HN 0.780 nan 8.150 nan 0.000 0.507 162 T N 1.445 115.862 114.554 -0.229 0.000 2.831 162 T HA 0.386 4.735 4.350 -0.002 0.000 0.287 162 T C 0.926 175.564 174.700 -0.104 0.000 1.070 162 T CA -0.820 61.218 62.100 -0.103 0.000 1.010 162 T CB 1.574 70.425 68.868 -0.028 0.000 1.264 162 T HN 0.562 nan 8.240 nan 0.000 0.532 163 K N -0.071 120.294 120.400 -0.059 0.000 2.062 163 K HA 0.147 4.466 4.320 -0.002 0.000 0.205 163 K C 0.474 177.048 176.600 -0.043 0.000 1.051 163 K CA 0.679 56.933 56.287 -0.055 0.000 0.941 163 K CB 0.029 32.503 32.500 -0.044 0.000 0.719 163 K HN 0.228 nan 8.250 nan 0.000 0.440 164 V N 2.986 122.886 119.914 -0.022 0.000 2.461 164 V HA -0.012 4.106 4.120 -0.002 0.000 0.275 164 V C -0.012 176.146 176.094 0.106 0.000 1.047 164 V CA -0.433 61.873 62.300 0.010 0.000 0.955 164 V CB 1.180 33.004 31.823 0.002 0.000 0.988 164 V HN 0.169 nan 8.190 nan 0.000 0.471 165 D N 4.519 125.023 120.400 0.173 0.000 2.600 165 D HA 0.441 5.080 4.640 -0.002 0.000 0.226 165 D C 0.471 176.942 176.300 0.285 0.000 1.119 165 D CA 1.327 55.449 54.000 0.203 0.000 1.051 165 D CB -0.117 40.786 40.800 0.172 0.000 1.106 165 D HN 0.897 nan 8.370 nan 0.000 0.491 166 G N 0.116 109.064 108.800 0.247 0.000 2.354 166 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.582 166 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.582 166 G C -1.260 173.767 174.900 0.211 0.000 1.316 166 G CA -0.617 44.576 45.100 0.155 0.000 0.995 166 G HN 0.155 nan 8.290 nan 0.000 0.573 167 V N 1.577 121.567 119.914 0.126 0.000 2.318 167 V HA 0.524 4.643 4.120 -0.002 0.000 0.271 167 V C -0.023 176.191 176.094 0.200 0.000 1.030 167 V CA -0.533 61.882 62.300 0.191 0.000 0.844 167 V CB 0.232 32.140 31.823 0.142 0.000 1.015 167 V HN 0.585 nan 8.190 nan 0.000 0.460 168 Y N 1.891 122.258 120.300 0.111 0.000 2.344 168 Y HA 0.162 4.711 4.550 -0.002 0.000 0.330 168 Y C 1.718 177.648 175.900 0.050 0.000 1.330 168 Y CA -0.262 57.858 58.100 0.034 0.000 1.479 168 Y CB 0.459 38.917 38.460 -0.003 0.000 1.428 168 Y HN 0.605 nan 8.280 nan 0.000 0.544 169 D N 0.318 120.748 120.400 0.050 0.000 2.144 169 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 169 D C -0.181 176.165 176.300 0.076 0.000 0.978 169 D CA 1.507 55.511 54.000 0.006 0.000 0.833 169 D CB 0.289 41.028 40.800 -0.101 0.000 0.961 169 D HN 0.410 nan 8.370 nan 0.000 0.470 170 K N 0.792 121.240 120.400 0.081 0.000 2.323 170 K HA 0.017 4.336 4.320 -0.002 0.000 0.360 170 K C -1.800 174.795 176.600 -0.007 0.000 1.549 170 K CA -0.230 56.048 56.287 -0.014 0.000 1.091 170 K CB 0.296 32.697 32.500 -0.166 0.000 1.414 170 K HN 0.028 nan 8.250 nan 0.000 0.485 171 D N 2.753 123.170 120.400 0.029 0.000 4.055 171 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 171 D C -1.559 174.737 176.300 -0.006 0.000 1.089 171 D CA 0.044 54.049 54.000 0.009 0.000 1.033 171 D CB -0.089 40.746 40.800 0.058 0.000 0.876 171 D HN 0.319 nan 8.370 nan 0.000 0.468 172 P HA -0.173 nan 4.420 nan 0.000 0.221 172 P C 0.633 177.852 177.300 -0.136 0.000 1.150 172 P CA 1.086 64.040 63.100 -0.244 0.000 0.800 172 P CB 0.137 31.468 31.700 -0.616 0.000 0.787 173 K N -0.188 120.140 120.400 -0.119 0.000 2.525 173 K HA 0.050 4.369 4.320 -0.002 0.000 0.192 173 K C 1.704 178.255 176.600 -0.081 0.000 1.029 173 K CA 0.695 56.929 56.287 -0.090 0.000 1.029 173 K CB -0.014 32.440 32.500 -0.077 0.000 0.814 173 K HN 0.152 nan 8.250 nan 0.000 0.503 174 K N -0.331 120.026 120.400 -0.072 0.000 2.521 174 K HA 0.141 4.460 4.320 -0.002 0.000 0.213 174 K C -0.542 175.775 176.600 -0.471 0.000 1.223 174 K CA -0.042 56.127 56.287 -0.196 0.000 1.013 174 K CB 0.909 33.327 32.500 -0.136 0.000 1.017 174 K HN 0.174 nan 8.250 nan 0.000 0.591 175 H N -0.037 119.001 119.070 -0.054 0.000 2.934 175 H HA 0.088 4.643 4.556 -0.001 0.000 0.340 175 H C 0.293 175.594 175.328 -0.045 0.000 1.008 175 H CA -0.244 55.780 56.048 -0.039 0.000 1.317 175 H CB 2.124 31.871 29.762 -0.025 0.000 1.670 175 H HN 0.010 nan 8.280 nan 0.000 0.516 176 S N 0.560 116.286 115.700 0.043 0.000 2.603 176 S HA -0.114 4.355 4.470 -0.002 0.000 0.220 176 S C 0.853 175.478 174.600 0.043 0.000 0.967 176 S CA 0.348 58.560 58.200 0.021 0.000 0.920 176 S CB -0.005 63.194 63.200 -0.002 0.000 0.773 176 S HN 0.702 nan 8.310 nan 0.000 0.529 177 D N 1.180 121.622 120.400 0.070 0.000 2.462 177 D HA 0.305 4.944 4.640 -0.002 0.000 0.221 177 D C 0.387 176.721 176.300 0.058 0.000 1.173 177 D CA -0.351 53.682 54.000 0.055 0.000 0.831 177 D CB 0.077 40.904 40.800 0.045 0.000 1.001 177 D HN 0.365 nan 8.370 nan 0.000 0.499 178 A N 0.455 123.327 122.820 0.086 0.000 2.477 178 A HA 0.430 4.749 4.320 -0.002 0.000 0.246 178 A C 0.083 177.777 177.584 0.183 0.000 1.078 178 A CA -0.310 51.798 52.037 0.119 0.000 0.770 178 A CB 0.810 19.883 19.000 0.123 0.000 1.011 178 A HN 0.139 nan 8.150 nan 0.000 0.494 179 V N 4.474 124.421 119.914 0.055 0.000 2.313 179 V HA 0.298 4.417 4.120 -0.002 0.000 0.278 179 V C 0.650 176.494 176.094 -0.418 0.000 1.017 179 V CA -0.725 61.499 62.300 -0.126 0.000 0.823 179 V CB 0.912 32.621 31.823 -0.191 0.000 1.010 179 V HN 0.975 nan 8.190 nan 0.000 0.443 180 R N 3.705 123.827 120.500 -0.630 0.000 2.489 180 R HA 0.184 4.523 4.340 -0.002 0.000 0.287 180 R C -1.042 174.930 176.300 -0.546 0.000 1.053 180 R CA -0.148 55.361 56.100 -0.984 0.000 1.036 180 R CB 0.332 29.890 30.300 -1.236 0.000 0.966 180 R HN 0.626 nan 8.270 nan 0.000 0.432 181 Y N 2.740 122.886 120.300 -0.257 0.000 2.346 181 Y HA -0.041 4.508 4.550 -0.002 0.000 0.330 181 Y C 1.472 177.299 175.900 -0.122 0.000 1.178 181 Y CA -0.138 57.880 58.100 -0.137 0.000 1.331 181 Y CB 0.836 39.243 38.460 -0.089 0.000 1.253 181 Y HN 0.640 nan 8.280 nan 0.000 0.529 182 D N 0.294 120.738 120.400 0.074 0.000 2.149 182 D HA -0.062 4.577 4.640 -0.002 0.000 0.201 182 D C 0.223 176.548 176.300 0.041 0.000 0.972 182 D CA 1.280 55.300 54.000 0.033 0.000 0.835 182 D CB 0.257 41.072 40.800 0.024 0.000 0.966 182 D HN 0.495 nan 8.370 nan 0.000 0.476 183 S N -1.253 114.482 115.700 0.057 0.000 2.565 183 S HA 0.679 5.148 4.470 -0.002 0.000 0.269 183 S C -1.166 173.415 174.600 -0.030 0.000 1.153 183 S CA -0.963 57.243 58.200 0.010 0.000 0.835 183 S CB 1.848 65.049 63.200 0.003 0.000 1.122 183 S HN 0.005 nan 8.310 nan 0.000 0.462 184 L N 0.702 121.873 121.223 -0.086 0.000 2.518 184 L HA 0.573 4.912 4.340 -0.002 0.000 0.257 184 L C -0.360 176.431 176.870 -0.132 0.000 0.980 184 L CA -0.707 54.043 54.840 -0.150 0.000 0.837 184 L CB 2.542 44.464 42.059 -0.229 0.000 1.410 184 L HN 0.792 nan 8.230 nan 0.000 0.410 185 T N -0.547 113.948 114.554 -0.099 0.000 2.904 185 T HA 0.197 4.546 4.350 -0.002 0.000 0.290 185 T C 0.852 175.547 174.700 -0.009 0.000 1.018 185 T CA 0.129 62.200 62.100 -0.048 0.000 1.075 185 T CB 0.662 69.533 68.868 0.006 0.000 0.986 185 T HN 0.354 nan 8.240 nan 0.000 0.523 186 Y N 0.895 121.221 120.300 0.043 0.000 2.151 186 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 186 Y C 2.511 178.522 175.900 0.185 0.000 1.166 186 Y CA 1.418 59.576 58.100 0.098 0.000 1.163 186 Y CB 0.065 38.459 38.460 -0.110 0.000 0.974 186 Y HN 0.664 nan 8.280 nan 0.000 0.511 187 D N -0.252 120.292 120.400 0.239 0.000 2.183 187 D HA -0.135 4.504 4.640 -0.002 0.000 0.203 187 D C 1.712 178.068 176.300 0.093 0.000 0.969 187 D CA 1.180 55.273 54.000 0.155 0.000 0.842 187 D CB -0.212 40.646 40.800 0.097 0.000 0.957 187 D HN 0.536 nan 8.370 nan 0.000 0.484 188 E N 0.431 120.658 120.200 0.045 0.000 2.204 188 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 188 E C 2.260 178.832 176.600 -0.046 0.000 0.989 188 E CA 0.306 56.689 56.400 -0.028 0.000 0.824 188 E CB 0.243 29.885 29.700 -0.096 0.000 0.756 188 E HN 0.068 nan 8.360 nan 0.000 0.477 189 V N 1.102 121.023 119.914 0.012 0.000 2.307 189 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 189 V C 2.155 178.219 176.094 -0.051 0.000 1.045 189 V CA 1.476 63.757 62.300 -0.032 0.000 1.024 189 V CB -0.309 31.531 31.823 0.029 0.000 0.651 189 V HN 0.244 nan 8.190 nan 0.000 0.449 190 I N -0.830 119.768 120.570 0.047 0.000 2.163 190 I HA -0.289 3.880 4.170 -0.002 0.000 0.240 190 I C 2.519 178.643 176.117 0.011 0.000 1.081 190 I CA 1.808 63.128 61.300 0.032 0.000 1.353 190 I CB -0.416 37.659 38.000 0.125 0.000 1.054 190 I HN 0.308 nan 8.210 nan 0.000 0.407 191 M N 0.669 120.282 119.600 0.022 0.000 2.108 191 M HA -0.299 4.180 4.480 -0.002 0.000 0.257 191 M C 1.863 178.160 176.300 -0.005 0.000 1.071 191 M CA 2.029 57.334 55.300 0.009 0.000 1.093 191 M CB -0.426 32.178 32.600 0.007 0.000 1.345 191 M HN 0.199 nan 8.290 nan 0.000 0.403 192 Q N -1.306 118.482 119.800 -0.020 0.000 2.247 192 Q HA 0.347 4.686 4.340 -0.002 0.000 0.204 192 Q C 0.855 176.843 176.000 -0.019 0.000 0.872 192 Q CA 0.356 56.149 55.803 -0.016 0.000 0.951 192 Q CB 0.308 29.034 28.738 -0.020 0.000 1.099 192 Q HN 0.740 nan 8.270 nan 0.000 0.501 193 G N 1.253 110.034 108.800 -0.033 0.000 2.225 193 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.267 193 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.267 193 G C -0.027 174.840 174.900 -0.055 0.000 1.024 193 G CA -0.187 44.887 45.100 -0.043 0.000 0.784 193 G HN 0.178 nan 8.290 nan 0.000 0.507 194 L N 0.215 121.396 121.223 -0.069 0.000 2.456 194 L HA 0.303 4.642 4.340 -0.002 0.000 0.272 194 L C 0.906 177.703 176.870 -0.121 0.000 1.189 194 L CA 0.357 55.159 54.840 -0.063 0.000 0.846 194 L CB 0.278 42.303 42.059 -0.056 0.000 1.111 194 L HN 0.350 nan 8.230 nan 0.000 0.475 195 E N 1.913 122.067 120.200 -0.078 0.000 2.146 195 E HA 0.347 4.696 4.350 -0.002 0.000 0.282 195 E C 0.017 176.566 176.600 -0.084 0.000 0.989 195 E CA -0.345 55.997 56.400 -0.097 0.000 0.799 195 E CB 2.003 31.675 29.700 -0.046 0.000 1.088 195 E HN 0.395 nan 8.360 nan 0.000 0.397 196 V N 3.173 122.998 119.914 -0.147 0.000 3.161 196 V HA 0.221 4.340 4.120 -0.002 0.000 0.221 196 V C 0.290 176.400 176.094 0.027 0.000 1.296 196 V CA 0.456 62.722 62.300 -0.058 0.000 1.306 196 V CB 0.414 32.188 31.823 -0.081 0.000 1.171 196 V HN 0.595 nan 8.190 nan 0.000 0.513 197 M N 0.521 120.136 119.600 0.024 0.000 2.667 197 M HA 0.394 4.872 4.480 -0.002 0.000 0.286 197 M C -1.335 174.999 176.300 0.057 0.000 1.270 197 M CA -0.778 54.586 55.300 0.107 0.000 0.826 197 M CB 2.024 34.768 32.600 0.239 0.000 1.743 197 M HN 0.368 nan 8.290 nan 0.000 0.460 198 D N 0.326 120.772 120.400 0.076 0.000 2.390 198 D HA -0.003 4.636 4.640 -0.002 0.000 0.236 198 D C 0.297 176.654 176.300 0.095 0.000 1.189 198 D CA 0.081 54.115 54.000 0.058 0.000 0.887 198 D CB 0.753 41.587 40.800 0.055 0.000 1.198 198 D HN 0.574 nan 8.370 nan 0.000 0.444 199 T N 1.662 116.254 114.554 0.064 0.000 2.597 199 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 199 T C 1.968 176.754 174.700 0.143 0.000 1.053 199 T CA 2.486 64.643 62.100 0.095 0.000 1.165 199 T CB -0.611 68.287 68.868 0.049 0.000 0.863 199 T HN 0.683 nan 8.240 nan 0.000 0.427 200 A N 1.423 124.301 122.820 0.096 0.000 1.908 200 A HA 0.109 4.428 4.320 -0.002 0.000 0.218 200 A C 2.675 180.342 177.584 0.139 0.000 1.181 200 A CA 2.060 54.158 52.037 0.101 0.000 0.627 200 A CB -1.206 17.832 19.000 0.064 0.000 0.818 200 A HN 0.548 nan 8.150 nan 0.000 0.445 201 A N -1.401 121.514 122.820 0.159 0.000 1.883 201 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 201 A C 2.063 179.759 177.584 0.186 0.000 1.186 201 A CA 1.696 53.832 52.037 0.166 0.000 0.624 201 A CB -0.707 18.394 19.000 0.168 0.000 0.822 201 A HN 0.643 nan 8.150 nan 0.000 0.444 202 F N 0.564 120.555 119.950 0.069 0.000 2.259 202 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 202 F C 2.457 178.271 175.800 0.023 0.000 1.088 202 F CA 0.800 58.855 58.000 0.092 0.000 1.358 202 F CB -0.209 38.855 39.000 0.107 0.000 1.040 202 F HN 0.242 nan 8.300 nan 0.000 0.505 203 A N -0.080 122.801 122.820 0.101 0.000 1.929 203 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 203 A C 2.059 179.566 177.584 -0.128 0.000 1.176 203 A CA 1.488 53.507 52.037 -0.031 0.000 0.628 203 A CB -1.077 17.947 19.000 0.039 0.000 0.816 203 A HN 0.435 nan 8.150 nan 0.000 0.444 204 L N -0.152 121.034 121.223 -0.062 0.000 2.017 204 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 204 L C 2.671 179.452 176.870 -0.148 0.000 1.073 204 L CA 2.220 57.017 54.840 -0.073 0.000 0.745 204 L CB -0.735 41.319 42.059 -0.008 0.000 0.894 204 L HN 0.324 nan 8.230 nan 0.000 0.432 205 A N -0.556 122.162 122.820 -0.170 0.000 1.902 205 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 205 A C 2.520 179.791 177.584 -0.521 0.000 1.181 205 A CA 1.650 53.567 52.037 -0.200 0.000 0.623 205 A CB -0.681 18.284 19.000 -0.060 0.000 0.818 205 A HN 0.447 nan 8.150 nan 0.000 0.443 206 R N -0.090 119.847 120.500 -0.938 0.000 2.081 206 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 206 R C 1.013 176.906 176.300 -0.679 0.000 1.131 206 R CA 1.854 57.081 56.100 -1.455 0.000 0.960 206 R CB -0.550 29.069 30.300 -1.134 0.000 0.856 206 R HN 0.454 nan 8.270 nan 0.000 0.436 207 D N -0.535 119.631 120.400 -0.391 0.000 2.264 207 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 207 D C 1.096 177.296 176.300 -0.166 0.000 0.966 207 D CA 0.984 54.851 54.000 -0.221 0.000 0.864 207 D CB 0.161 40.876 40.800 -0.142 0.000 0.933 207 D HN 0.085 nan 8.370 nan 0.000 0.499 208 S N -0.267 115.329 115.700 -0.172 0.000 2.539 208 S HA -0.013 4.456 4.470 -0.002 0.000 0.221 208 S C -0.054 174.495 174.600 -0.085 0.000 0.987 208 S CA -0.304 57.835 58.200 -0.100 0.000 0.929 208 S CB 0.677 63.837 63.200 -0.067 0.000 0.832 208 S HN 0.081 nan 8.310 nan 0.000 0.492 209 D N 1.499 121.804 120.400 -0.157 0.000 2.699 209 D HA -0.158 4.481 4.640 -0.002 0.000 0.239 209 D C -0.480 175.877 176.300 0.095 0.000 1.136 209 D CA 0.239 54.222 54.000 -0.028 0.000 0.668 209 D CB -1.305 39.506 40.800 0.017 0.000 1.060 209 D HN 0.368 nan 8.370 nan 0.000 0.429 210 L N 0.858 122.132 121.223 0.084 0.000 2.500 210 L HA 0.160 4.499 4.340 -0.002 0.000 0.272 210 L C -1.681 175.289 176.870 0.166 0.000 1.149 210 L CA -1.111 53.798 54.840 0.115 0.000 0.897 210 L CB 0.517 42.624 42.059 0.080 0.000 1.178 210 L HN -0.082 nan 8.230 nan 0.000 0.473 211 P HA 0.056 nan 4.420 nan 0.000 0.267 211 P C -0.870 176.420 177.300 -0.017 0.000 1.205 211 P CA -0.230 62.893 63.100 0.037 0.000 0.765 211 P CB 0.686 32.418 31.700 0.054 0.000 0.828 212 L N 4.567 125.757 121.223 -0.055 0.000 2.345 212 L HA 0.454 4.793 4.340 -0.002 0.000 0.274 212 L C -0.188 176.655 176.870 -0.045 0.000 0.999 212 L CA -0.676 54.144 54.840 -0.034 0.000 0.849 212 L CB 1.075 43.121 42.059 -0.021 0.000 1.220 212 L HN 0.153 nan 8.230 nan 0.000 0.422 213 R N 4.487 124.958 120.500 -0.049 0.000 2.215 213 R HA 0.626 4.965 4.340 -0.002 0.000 0.337 213 R C -1.101 175.265 176.300 0.109 0.000 1.010 213 R CA -0.359 55.715 56.100 -0.043 0.000 0.871 213 R CB 0.379 30.560 30.300 -0.198 0.000 1.134 213 R HN 0.567 nan 8.270 nan 0.000 0.477 214 I N 7.060 127.721 120.570 0.151 0.000 2.365 214 I HA 0.408 4.577 4.170 -0.002 0.000 0.291 214 I C -0.242 176.086 176.117 0.353 0.000 1.004 214 I CA 0.070 61.515 61.300 0.242 0.000 1.311 214 I CB 0.713 38.805 38.000 0.154 0.000 1.401 214 I HN 0.610 nan 8.210 nan 0.000 0.491 215 F N 2.835 122.808 119.950 0.038 0.000 2.817 215 F HA 0.850 5.376 4.527 -0.002 0.000 0.317 215 F C -0.404 175.425 175.800 0.047 0.000 1.168 215 F CA -1.216 56.810 58.000 0.043 0.000 0.911 215 F CB 1.190 40.204 39.000 0.024 0.000 1.337 215 F HN 0.475 nan 8.300 nan 0.000 0.464 216 G N 1.157 109.853 108.800 -0.172 0.000 2.417 216 G HA2 0.504 4.463 3.960 -0.002 0.000 0.320 216 G HA3 0.504 4.463 3.960 -0.002 0.000 0.320 216 G C -1.013 173.727 174.900 -0.267 0.000 1.204 216 G CA -0.815 44.116 45.100 -0.282 0.000 0.923 216 G HN 0.886 nan 8.290 nan 0.000 0.466 217 M N 2.743 122.121 119.600 -0.369 0.000 3.029 217 M HA 0.149 4.628 4.480 -0.002 0.000 0.267 217 M C 0.600 176.877 176.300 -0.039 0.000 1.270 217 M CA -0.206 55.011 55.300 -0.138 0.000 1.101 217 M CB 0.019 32.516 32.600 -0.172 0.000 1.266 217 M HN 0.381 nan 8.290 nan 0.000 0.503 218 S N 0.905 116.591 115.700 -0.023 0.000 2.699 218 S HA 0.215 4.684 4.470 -0.002 0.000 0.251 218 S C -0.161 174.449 174.600 0.016 0.000 1.179 218 S CA -0.297 57.897 58.200 -0.009 0.000 1.200 218 S CB -0.450 62.741 63.200 -0.015 0.000 0.848 218 S HN 0.652 nan 8.310 nan 0.000 0.472 219 E N 1.268 121.488 120.200 0.033 0.000 2.748 219 E HA 0.177 4.525 4.350 -0.002 0.000 0.320 219 E C -3.192 173.438 176.600 0.050 0.000 0.996 219 E CA -1.516 54.908 56.400 0.039 0.000 0.835 219 E CB 1.109 30.836 29.700 0.045 0.000 1.265 219 E HN -0.032 nan 8.360 nan 0.000 0.420 220 P HA 0.124 nan 4.420 nan 0.000 0.266 220 P C 0.776 178.104 177.300 0.047 0.000 1.195 220 P CA 1.524 64.647 63.100 0.038 0.000 0.768 220 P CB 0.751 32.462 31.700 0.019 0.000 0.838 221 G N 1.181 110.012 108.800 0.052 0.000 2.199 221 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 221 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 221 G C 0.934 175.869 174.900 0.058 0.000 0.982 221 G CA 0.189 45.321 45.100 0.052 0.000 0.632 221 G HN 0.394 nan 8.290 nan 0.000 0.529 222 V N 1.237 121.199 119.914 0.080 0.000 2.332 222 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 222 V C 2.807 178.933 176.094 0.054 0.000 1.055 222 V CA 2.083 64.442 62.300 0.099 0.000 1.038 222 V CB -0.477 31.457 31.823 0.184 0.000 0.651 222 V HN 0.435 nan 8.190 nan 0.000 0.450 223 L N -0.772 120.488 121.223 0.061 0.000 1.970 223 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 223 L C 2.425 179.249 176.870 -0.076 0.000 1.071 223 L CA 2.078 56.908 54.840 -0.017 0.000 0.751 223 L CB -1.002 41.073 42.059 0.026 0.000 0.889 223 L HN 0.312 nan 8.230 nan 0.000 0.432 224 L N -0.564 120.620 121.223 -0.066 0.000 2.013 224 L HA -0.308 4.031 4.340 -0.002 0.000 0.212 224 L C 2.851 179.605 176.870 -0.194 0.000 1.073 224 L CA 1.532 56.271 54.840 -0.168 0.000 0.753 224 L CB -0.296 41.711 42.059 -0.087 0.000 0.890 224 L HN 0.347 nan 8.230 nan 0.000 0.432 225 R N -0.302 120.182 120.500 -0.027 0.000 2.091 225 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 225 R C 2.145 178.455 176.300 0.017 0.000 1.136 225 R CA 1.468 57.597 56.100 0.049 0.000 0.959 225 R CB -0.370 29.966 30.300 0.059 0.000 0.856 225 R HN 0.374 nan 8.270 nan 0.000 0.437 226 I N 0.789 121.327 120.570 -0.054 0.000 2.394 226 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 226 I C 2.047 178.163 176.117 -0.003 0.000 1.136 226 I CA 1.158 62.409 61.300 -0.081 0.000 1.425 226 I CB -0.136 37.709 38.000 -0.257 0.000 1.079 226 I HN 0.157 nan 8.210 nan 0.000 0.425 227 L N -0.450 120.736 121.223 -0.062 0.000 2.156 227 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 227 L C 1.773 178.655 176.870 0.021 0.000 1.095 227 L CA 0.820 55.653 54.840 -0.011 0.000 0.770 227 L CB -0.766 41.211 42.059 -0.138 0.000 0.914 227 L HN 0.345 nan 8.230 nan 0.000 0.439 228 H N 0.581 119.684 119.070 0.055 0.000 2.612 228 H HA 0.149 4.704 4.556 -0.002 0.000 0.285 228 H C 1.467 176.811 175.328 0.027 0.000 1.066 228 H CA 0.497 56.562 56.048 0.029 0.000 1.180 228 H CB -0.347 29.426 29.762 0.018 0.000 1.312 228 H HN 0.417 nan 8.280 nan 0.000 0.606 229 G N 0.243 109.136 108.800 0.154 0.000 2.143 229 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.248 229 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.248 229 G C 0.534 175.491 174.900 0.095 0.000 0.991 229 G CA 0.180 45.351 45.100 0.119 0.000 0.689 229 G HN 0.726 nan 8.290 nan 0.000 0.522 230 A N 0.075 122.945 122.820 0.084 0.000 2.450 230 A HA 0.570 4.889 4.320 -0.002 0.000 0.255 230 A C 0.826 178.431 177.584 0.035 0.000 1.096 230 A CA 0.144 52.213 52.037 0.054 0.000 0.778 230 A CB 0.326 19.355 19.000 0.049 0.000 1.031 230 A HN 0.342 nan 8.150 nan 0.000 0.494 231 Q N 2.304 122.123 119.800 0.033 0.000 3.026 231 Q HA 0.257 4.596 4.340 -0.002 0.000 0.258 231 Q C -0.665 175.347 176.000 0.019 0.000 1.388 231 Q CA 0.632 56.449 55.803 0.024 0.000 1.000 231 Q CB -0.352 28.401 28.738 0.025 0.000 1.634 231 Q HN 0.634 nan 8.270 nan 0.000 0.571 232 I N -0.192 120.385 120.570 0.012 0.000 2.404 232 I HA 0.566 4.735 4.170 -0.002 0.000 0.293 232 I C 0.976 177.128 176.117 0.057 0.000 0.992 232 I CA -0.498 60.825 61.300 0.038 0.000 1.149 232 I CB 1.622 39.652 38.000 0.049 0.000 1.315 232 I HN 0.566 nan 8.210 nan 0.000 0.446 233 G N 4.853 113.709 108.800 0.093 0.000 2.542 233 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.235 233 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.235 233 G C -0.386 174.546 174.900 0.052 0.000 1.286 233 G CA -0.528 44.644 45.100 0.120 0.000 0.904 233 G HN 0.599 nan 8.290 nan 0.000 0.577 234 T N 0.577 115.169 114.554 0.063 0.000 2.824 234 T HA 0.596 4.945 4.350 -0.002 0.000 0.282 234 T C -0.061 174.650 174.700 0.018 0.000 0.993 234 T CA -0.352 61.770 62.100 0.037 0.000 0.967 234 T CB 1.764 70.663 68.868 0.052 0.000 0.960 234 T HN 0.779 nan 8.240 nan 0.000 0.441 235 L N 4.362 125.582 121.223 -0.005 0.000 2.257 235 L HA 0.610 4.949 4.340 -0.002 0.000 0.290 235 L C -0.907 175.921 176.870 -0.070 0.000 1.044 235 L CA -0.630 54.190 54.840 -0.033 0.000 0.810 235 L CB 0.541 42.591 42.059 -0.015 0.000 1.193 235 L HN 0.399 nan 8.230 nan 0.000 0.425 236 V N 5.514 125.354 119.914 -0.124 0.000 2.394 236 V HA 0.525 4.644 4.120 -0.002 0.000 0.282 236 V C -0.268 175.594 176.094 -0.387 0.000 1.031 236 V CA -0.377 61.762 62.300 -0.268 0.000 0.881 236 V CB 1.336 32.984 31.823 -0.292 0.000 0.982 236 V HN 0.842 nan 8.190 nan 0.000 0.451 237 Q N 2.614 122.190 119.800 -0.372 0.000 2.574 237 Q HA 0.513 4.852 4.340 -0.002 0.000 0.265 237 Q C -0.310 175.672 176.000 -0.030 0.000 0.975 237 Q CA 0.203 55.904 55.803 -0.169 0.000 0.923 237 Q CB 2.130 30.842 28.738 -0.043 0.000 1.518 237 Q HN 1.332 nan 8.270 nan 0.000 0.401 238 G N 2.235 111.116 108.800 0.136 0.000 2.796 238 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.571 238 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.571 238 G C -1.224 173.771 174.900 0.157 0.000 1.370 238 G CA -0.640 44.536 45.100 0.126 0.000 0.856 238 G HN 0.454 nan 8.290 nan 0.000 0.538 239 R N -0.208 120.348 120.500 0.093 0.000 2.782 239 R HA 0.939 5.278 4.340 -0.002 0.000 0.258 239 R C 0.715 177.045 176.300 0.051 0.000 1.055 239 R CA -0.053 56.092 56.100 0.076 0.000 1.065 239 R CB 1.146 31.474 30.300 0.045 0.000 1.172 239 R HN 1.906 nan 8.270 nan 0.000 0.510 240 S N 0.000 115.727 115.700 0.045 0.000 2.498 240 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 240 S CA 0.000 58.218 58.200 0.030 0.000 1.107 240 S CB 0.000 63.214 63.200 0.023 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517