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 1cc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCSELCGINH ALMKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 E N -1.697 118.473 120.200 -0.050 0.000 2.090 2 E HA 0.097 4.444 4.350 -0.005 0.000 0.208 2 E C 0.169 176.776 176.600 0.011 0.000 1.032 2 E CA 1.097 57.490 56.400 -0.013 0.000 1.430 2 E CB -0.789 28.910 29.700 -0.003 0.000 3.680 2 E HN 0.465 nan 8.360 nan 0.000 1.007 3 c N 3.116 121.683 118.600 -0.054 0.000 2.336 3 c HA 0.718 5.285 4.570 -0.005 0.000 0.332 3 c C 0.599 174.405 174.090 -0.474 0.000 1.375 3 c CA 0.262 56.563 56.329 -0.047 0.000 1.785 3 c CB -1.506 40.974 42.510 -0.050 0.000 2.407 3 c HN 0.471 nan 8.230 nan 0.000 0.562 4 S N -0.919 114.460 115.700 -0.535 0.000 2.625 4 S HA 0.813 5.280 4.470 -0.005 0.000 0.271 4 S C -1.433 172.817 174.600 -0.583 0.000 1.161 4 S CA -0.608 57.055 58.200 -0.895 0.000 0.820 4 S CB 1.874 64.752 63.200 -0.538 0.000 1.137 4 S HN 0.311 nan 8.310 nan 0.000 0.470 5 V N 0.789 120.367 119.914 -0.559 0.000 2.969 5 V HA 0.540 4.658 4.120 -0.005 0.000 0.304 5 V C -2.154 173.756 176.094 -0.306 0.000 1.192 5 V CA -0.589 61.544 62.300 -0.278 0.000 0.962 5 V CB 2.184 33.946 31.823 -0.102 0.000 1.045 5 V HN 1.044 nan 8.190 nan 0.000 0.428 6 D N 6.268 126.543 120.400 -0.209 0.000 2.232 6 D HA 0.578 5.216 4.640 -0.005 0.000 0.242 6 D C -0.504 175.701 176.300 -0.159 0.000 1.093 6 D CA 0.057 53.950 54.000 -0.179 0.000 0.845 6 D CB 1.451 42.182 40.800 -0.116 0.000 1.124 6 D HN 0.374 nan 8.370 nan 0.000 0.467 7 I N 1.820 122.283 120.570 -0.178 0.000 2.498 7 I HA 0.256 4.423 4.170 -0.005 0.000 0.290 7 I C -0.190 175.945 176.117 0.030 0.000 1.032 7 I CA -0.911 60.314 61.300 -0.127 0.000 1.073 7 I CB 1.605 39.408 38.000 -0.328 0.000 1.251 7 I HN 0.119 nan 8.210 nan 0.000 0.426 8 Q N 3.265 123.144 119.800 0.132 0.000 2.282 8 Q HA 0.695 5.033 4.340 -0.005 0.000 0.260 8 Q C 0.211 176.379 176.000 0.279 0.000 0.964 8 Q CA -0.366 55.544 55.803 0.178 0.000 0.880 8 Q CB 2.225 31.029 28.738 0.110 0.000 1.286 8 Q HN 0.842 nan 8.270 nan 0.000 0.445 9 G N 2.202 111.106 108.800 0.172 0.000 2.468 9 G HA2 0.451 4.408 3.960 -0.005 0.000 0.315 9 G HA3 0.451 4.408 3.960 -0.005 0.000 0.315 9 G C -0.564 174.177 174.900 -0.266 0.000 1.203 9 G CA -0.516 44.436 45.100 -0.246 0.000 0.962 9 G HN 0.611 nan 8.290 nan 0.000 0.476 10 N N 0.871 119.447 118.700 -0.206 0.000 2.752 10 N HA 0.248 4.985 4.740 -0.005 0.000 0.316 10 N C 0.222 175.703 175.510 -0.048 0.000 1.343 10 N CA -0.834 52.150 53.050 -0.111 0.000 0.875 10 N CB 0.629 39.110 38.487 -0.010 0.000 1.120 10 N HN 0.112 nan 8.380 nan 0.000 0.562 11 D N -1.259 119.172 120.400 0.052 0.000 2.363 11 D HA -0.008 4.629 4.640 -0.005 0.000 0.226 11 D C 0.151 176.490 176.300 0.065 0.000 1.020 11 D CA 0.854 54.913 54.000 0.098 0.000 0.892 11 D CB -0.008 40.856 40.800 0.106 0.000 0.900 11 D HN 0.460 nan 8.370 nan 0.000 0.531 12 Q N -0.762 119.059 119.800 0.035 0.000 2.175 12 Q HA 0.323 4.660 4.340 -0.005 0.000 0.225 12 Q C 0.186 176.184 176.000 -0.003 0.000 0.837 12 Q CA -0.156 55.659 55.803 0.020 0.000 1.032 12 Q CB 0.092 28.838 28.738 0.013 0.000 1.137 12 Q HN 0.070 nan 8.270 nan 0.000 0.483 13 M N -0.204 119.396 119.600 0.001 0.000 2.461 13 M HA -0.307 4.170 4.480 -0.005 0.000 0.203 13 M C -0.888 175.294 176.300 -0.197 0.000 0.428 13 M CA 0.868 56.125 55.300 -0.072 0.000 0.509 13 M CB -1.635 30.979 32.600 0.023 0.000 1.851 13 M HN 0.223 nan 8.290 nan 0.000 0.834 14 Q N -0.130 119.548 119.800 -0.203 0.000 2.293 14 Q HA 0.634 4.971 4.340 -0.005 0.000 0.261 14 Q C -0.610 175.281 176.000 -0.182 0.000 0.960 14 Q CA -0.588 55.135 55.803 -0.134 0.000 0.882 14 Q CB 1.373 30.090 28.738 -0.034 0.000 1.275 14 Q HN 0.165 nan 8.270 nan 0.000 0.445 15 F N 2.159 122.094 119.950 -0.025 0.000 2.379 15 F HA 0.125 4.647 4.527 -0.007 0.000 0.332 15 F C 1.552 177.393 175.800 0.068 0.000 1.096 15 F CA -1.038 56.992 58.000 0.049 0.000 1.105 15 F CB 0.797 39.911 39.000 0.191 0.000 1.189 15 F HN 0.579 nan 8.300 nan 0.000 0.515 16 N N -0.191 118.688 118.700 0.299 0.000 2.467 16 N HA -0.066 4.671 4.740 -0.005 0.000 0.184 16 N C 0.151 175.752 175.510 0.153 0.000 1.106 16 N CA 0.454 53.604 53.050 0.167 0.000 0.892 16 N CB 0.368 38.923 38.487 0.115 0.000 0.969 16 N HN 0.528 nan 8.380 nan 0.000 0.454 17 T N 0.458 115.138 114.554 0.211 0.000 2.923 17 T HA 0.308 4.656 4.350 -0.005 0.000 0.311 17 T C -1.161 173.750 174.700 0.350 0.000 1.183 17 T CA -0.765 61.456 62.100 0.201 0.000 1.020 17 T CB 1.152 70.093 68.868 0.122 0.000 1.165 17 T HN 0.271 nan 8.240 nan 0.000 0.482 18 N N 1.901 120.775 118.700 0.289 0.000 2.291 18 N HA 0.540 5.278 4.740 -0.005 0.000 0.244 18 N C -0.592 175.109 175.510 0.317 0.000 1.216 18 N CA -0.309 52.922 53.050 0.301 0.000 0.879 18 N CB 1.075 39.639 38.487 0.129 0.000 1.167 18 N HN 0.732 nan 8.380 nan 0.000 0.515 19 A N 0.241 123.286 122.820 0.374 0.000 2.500 19 A HA 0.609 4.927 4.320 -0.005 0.000 0.291 19 A C -1.589 176.130 177.584 0.225 0.000 1.048 19 A CA -0.652 51.571 52.037 0.309 0.000 0.791 19 A CB 0.577 19.680 19.000 0.172 0.000 1.309 19 A HN 0.199 nan 8.150 nan 0.000 0.397 20 I N 1.574 122.280 120.570 0.227 0.000 2.474 20 I HA 0.497 4.664 4.170 -0.005 0.000 0.294 20 I C 0.005 176.150 176.117 0.047 0.000 1.005 20 I CA -0.356 60.995 61.300 0.085 0.000 1.113 20 I CB 2.554 40.555 38.000 0.002 0.000 1.289 20 I HN 0.558 nan 8.210 nan 0.000 0.436 21 T N 5.402 119.960 114.554 0.007 0.000 2.771 21 T HA 0.451 4.798 4.350 -0.005 0.000 0.281 21 T C -0.300 174.316 174.700 -0.140 0.000 0.982 21 T CA -0.417 61.664 62.100 -0.031 0.000 0.978 21 T CB 1.358 70.231 68.868 0.009 0.000 0.930 21 T HN 0.157 nan 8.240 nan 0.000 0.447 22 V N 4.022 123.795 119.914 -0.235 0.000 2.427 22 V HA 0.284 4.402 4.120 -0.005 0.000 0.286 22 V C 0.383 176.400 176.094 -0.129 0.000 1.034 22 V CA -0.914 61.170 62.300 -0.360 0.000 0.893 22 V CB 1.591 33.047 31.823 -0.613 0.000 0.982 22 V HN 0.812 nan 8.190 nan 0.000 0.452 23 D N 4.186 124.555 120.400 -0.052 0.000 2.312 23 D HA 0.077 4.714 4.640 -0.005 0.000 0.252 23 D C 1.144 177.438 176.300 -0.010 0.000 1.150 23 D CA -0.350 53.644 54.000 -0.010 0.000 0.870 23 D CB 1.399 42.209 40.800 0.017 0.000 1.153 23 D HN 0.733 nan 8.370 nan 0.000 0.457 24 K N 1.597 121.995 120.400 -0.004 0.000 2.442 24 K HA -0.127 4.190 4.320 -0.005 0.000 0.198 24 K C 1.196 177.800 176.600 0.006 0.000 1.044 24 K CA 1.228 57.516 56.287 0.002 0.000 0.948 24 K CB -0.004 32.503 32.500 0.011 0.000 0.762 24 K HN 0.241 nan 8.250 nan 0.000 0.472 25 S N -0.085 115.619 115.700 0.006 0.000 2.561 25 S HA 0.027 4.494 4.470 -0.005 0.000 0.225 25 S C 0.620 175.222 174.600 0.004 0.000 0.977 25 S CA -0.239 57.965 58.200 0.005 0.000 0.926 25 S CB -0.673 62.529 63.200 0.004 0.000 0.769 25 S HN 0.313 nan 8.310 nan 0.000 0.533 26 c N 3.108 121.712 118.600 0.008 0.000 2.482 26 c HA 0.373 4.940 4.570 -0.005 0.000 0.378 26 c C 1.801 175.889 174.090 -0.004 0.000 1.284 26 c CA -0.741 55.592 56.329 0.007 0.000 1.826 26 c CB 0.282 42.817 42.510 0.042 0.000 2.473 26 c HN 0.643 nan 8.230 nan 0.000 0.562 27 K N 2.033 122.425 120.400 -0.013 0.000 2.103 27 K HA -0.033 4.284 4.320 -0.005 0.000 0.204 27 K C 0.477 177.062 176.600 -0.024 0.000 1.052 27 K CA 1.355 57.635 56.287 -0.012 0.000 0.945 27 K CB 0.206 32.699 32.500 -0.013 0.000 0.722 27 K HN 0.770 nan 8.250 nan 0.000 0.443 28 Q N -0.737 119.030 119.800 -0.054 0.000 2.421 28 Q HA 0.346 4.683 4.340 -0.005 0.000 0.280 28 Q C -1.884 174.023 176.000 -0.155 0.000 1.085 28 Q CA -0.848 54.888 55.803 -0.112 0.000 0.807 28 Q CB 2.250 30.923 28.738 -0.107 0.000 1.405 28 Q HN 0.086 nan 8.270 nan 0.000 0.419 29 F N 0.237 119.849 119.950 -0.563 0.000 2.565 29 F HA 0.589 5.115 4.527 -0.001 0.000 0.313 29 F C -1.108 174.302 175.800 -0.650 0.000 1.091 29 F CA -0.217 57.411 58.000 -0.620 0.000 0.915 29 F CB 2.159 40.701 39.000 -0.763 0.000 1.208 29 F HN 0.348 nan 8.300 nan 0.000 0.453 30 T N 4.868 118.733 114.554 -1.149 0.000 2.841 30 T HA 0.599 4.946 4.350 -0.005 0.000 0.283 30 T C -1.273 172.896 174.700 -0.885 0.000 1.000 30 T CA -0.607 61.040 62.100 -0.755 0.000 0.977 30 T CB 1.727 70.294 68.868 -0.503 0.000 0.979 30 T HN 0.367 nan 8.240 nan 0.000 0.446 31 V N 4.333 123.894 119.914 -0.588 0.000 2.409 31 V HA 0.429 4.546 4.120 -0.005 0.000 0.291 31 V C -0.378 175.435 176.094 -0.468 0.000 1.020 31 V CA -1.015 60.891 62.300 -0.656 0.000 0.848 31 V CB 1.438 32.612 31.823 -1.082 0.000 0.990 31 V HN 0.791 nan 8.190 nan 0.000 0.430 32 N N 4.597 123.063 118.700 -0.390 0.000 2.501 32 N HA 0.389 5.126 4.740 -0.005 0.000 0.245 32 N C -0.824 174.568 175.510 -0.198 0.000 0.974 32 N CA -0.448 52.456 53.050 -0.243 0.000 0.941 32 N CB 2.390 40.761 38.487 -0.193 0.000 1.122 32 N HN 0.495 nan 8.380 nan 0.000 0.507 33 L N 2.381 123.522 121.223 -0.136 0.000 2.326 33 L HA 0.411 4.748 4.340 -0.005 0.000 0.278 33 L C 0.309 177.215 176.870 0.059 0.000 1.092 33 L CA 0.156 54.980 54.840 -0.027 0.000 0.810 33 L CB 0.802 42.900 42.059 0.065 0.000 1.153 33 L HN 0.595 nan 8.230 nan 0.000 0.439 34 S N 2.571 118.338 115.700 0.113 0.000 2.720 34 S HA 0.544 5.011 4.470 -0.005 0.000 0.287 34 S C -1.089 173.661 174.600 0.251 0.000 1.168 34 S CA -0.711 57.582 58.200 0.154 0.000 0.832 34 S CB 1.441 64.701 63.200 0.100 0.000 1.166 34 S HN 0.758 nan 8.310 nan 0.000 0.493 35 H N 1.276 120.422 119.070 0.128 0.000 2.917 35 H HA 0.537 5.092 4.556 -0.003 0.000 0.279 35 H C -3.234 172.159 175.328 0.108 0.000 1.211 35 H CA -1.848 54.297 56.048 0.161 0.000 1.534 35 H CB 0.885 30.745 29.762 0.164 0.000 1.581 35 H HN 0.354 nan 8.280 nan 0.000 0.510 36 P HA 0.297 nan 4.420 nan 0.000 0.271 36 P C 0.383 177.837 177.300 0.256 0.000 1.238 36 P CA 1.289 64.499 63.100 0.182 0.000 0.794 36 P CB 0.665 32.428 31.700 0.105 0.000 0.959 37 G N 0.597 109.494 108.800 0.162 0.000 2.582 37 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.222 37 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.222 37 G C -0.069 174.904 174.900 0.121 0.000 1.311 37 G CA 0.003 45.197 45.100 0.158 0.000 0.915 37 G HN 0.552 nan 8.290 nan 0.000 0.528 38 N N -0.732 118.025 118.700 0.096 0.000 2.171 38 N HA 0.296 5.033 4.740 -0.005 0.000 0.212 38 N C 0.245 175.758 175.510 0.005 0.000 1.184 38 N CA -0.277 52.796 53.050 0.038 0.000 0.888 38 N CB 0.781 39.286 38.487 0.031 0.000 1.038 38 N HN 0.406 nan 8.380 nan 0.000 0.517 39 L N 2.510 123.753 121.223 0.033 0.000 2.289 39 L HA 0.489 4.826 4.340 -0.005 0.000 0.285 39 L C -2.147 174.646 176.870 -0.130 0.000 1.049 39 L CA -1.980 52.857 54.840 -0.004 0.000 0.804 39 L CB 0.820 42.916 42.059 0.061 0.000 1.195 39 L HN -0.158 nan 8.230 nan 0.000 0.428 40 P HA 0.097 nan 4.420 nan 0.000 0.274 40 P C -0.279 176.949 177.300 -0.119 0.000 1.256 40 P CA -0.646 62.375 63.100 -0.131 0.000 0.795 40 P CB 0.653 32.310 31.700 -0.070 0.000 1.038 41 K N 0.930 121.267 120.400 -0.105 0.000 2.280 41 K HA -0.157 4.160 4.320 -0.005 0.000 0.202 41 K C 1.304 177.890 176.600 -0.023 0.000 1.047 41 K CA 1.583 57.833 56.287 -0.060 0.000 0.942 41 K CB -0.749 31.734 32.500 -0.029 0.000 0.739 41 K HN 0.285 nan 8.250 nan 0.000 0.457 42 N N 1.718 120.406 118.700 -0.020 0.000 2.250 42 N HA -0.127 4.610 4.740 -0.005 0.000 0.181 42 N C 1.872 177.381 175.510 -0.002 0.000 1.017 42 N CA 1.723 54.773 53.050 -0.001 0.000 0.866 42 N CB -0.453 38.033 38.487 -0.002 0.000 0.985 42 N HN 0.332 nan 8.380 nan 0.000 0.429 43 V N -3.513 116.393 119.914 -0.013 0.000 2.992 43 V HA 0.320 4.438 4.120 -0.005 0.000 0.250 43 V C 1.129 177.214 176.094 -0.015 0.000 1.090 43 V CA 0.666 62.960 62.300 -0.009 0.000 1.101 43 V CB -0.432 31.388 31.823 -0.005 0.000 0.743 43 V HN 0.216 nan 8.190 nan 0.000 0.468 44 M N 2.193 121.775 119.600 -0.030 0.000 3.951 44 M HA 0.661 5.138 4.480 -0.005 0.000 0.444 44 M C -0.133 176.074 176.300 -0.155 0.000 1.957 44 M CA -0.357 54.909 55.300 -0.058 0.000 0.521 44 M CB 0.308 32.923 32.600 0.025 0.000 1.436 44 M HN 0.267 nan 8.290 nan 0.000 0.525 45 G N 1.448 110.161 108.800 -0.145 0.000 2.372 45 G HA2 0.597 4.554 3.960 -0.005 0.000 0.283 45 G HA3 0.597 4.554 3.960 -0.005 0.000 0.283 45 G C -0.974 173.858 174.900 -0.113 0.000 1.177 45 G CA -0.193 44.847 45.100 -0.100 0.000 0.842 45 G HN 0.657 nan 8.290 nan 0.000 0.503 46 H N 0.938 120.156 119.070 0.245 0.000 2.747 46 H HA 0.456 5.009 4.556 -0.005 0.000 0.371 46 H C -0.228 175.263 175.328 0.272 0.000 1.161 46 H CA -0.824 55.352 56.048 0.213 0.000 1.167 46 H CB 2.531 32.367 29.762 0.123 0.000 1.732 46 H HN 0.684 nan 8.280 nan 0.000 0.544 47 N N -0.012 118.957 118.700 0.449 0.000 2.831 47 N HA 0.250 4.987 4.740 -0.005 0.000 0.276 47 N C -1.631 174.194 175.510 0.526 0.000 1.416 47 N CA -0.953 52.345 53.050 0.414 0.000 0.799 47 N CB 1.790 40.459 38.487 0.305 0.000 1.554 47 N HN 0.674 nan 8.380 nan 0.000 0.541 48 W N 0.529 121.958 121.300 0.214 0.000 2.715 48 W HA 0.697 5.354 4.660 -0.004 0.000 0.331 48 W C -1.967 174.557 176.519 0.009 0.000 1.031 48 W CA -0.486 56.938 57.345 0.130 0.000 1.237 48 W CB 1.224 30.712 29.460 0.048 0.000 1.378 48 W HN 0.353 nan 8.180 nan 0.000 0.454 49 V N 7.360 126.802 119.914 -0.787 0.000 2.709 49 V HA 0.517 4.634 4.120 -0.005 0.000 0.308 49 V C -1.203 174.165 176.094 -1.210 0.000 1.062 49 V CA -0.988 60.794 62.300 -0.864 0.000 0.901 49 V CB 1.641 32.884 31.823 -0.965 0.000 1.003 49 V HN 0.397 nan 8.190 nan 0.000 0.425 50 L N 4.829 125.579 121.223 -0.787 0.000 2.362 50 L HA 0.944 5.281 4.340 -0.005 0.000 0.275 50 L C -0.112 176.652 176.870 -0.178 0.000 0.998 50 L CA 0.382 54.899 54.840 -0.539 0.000 0.820 50 L CB 1.858 43.582 42.059 -0.558 0.000 1.270 50 L HN 0.911 nan 8.230 nan 0.000 0.415 51 S N 1.220 116.947 115.700 0.045 0.000 2.625 51 S HA 0.712 5.179 4.470 -0.005 0.000 0.271 51 S C -0.347 174.382 174.600 0.216 0.000 1.161 51 S CA -0.160 58.123 58.200 0.138 0.000 0.820 51 S CB 1.015 64.334 63.200 0.199 0.000 1.137 51 S HN 0.934 nan 8.310 nan 0.000 0.470 52 T N -0.856 113.798 114.554 0.166 0.000 2.856 52 T HA 0.524 4.872 4.350 -0.005 0.000 0.306 52 T C 1.674 176.369 174.700 -0.008 0.000 1.062 52 T CA -0.134 61.985 62.100 0.032 0.000 1.083 52 T CB 0.302 69.124 68.868 -0.078 0.000 0.984 52 T HN 1.402 nan 8.240 nan 0.000 0.542 53 A N 1.882 124.654 122.820 -0.080 0.000 1.940 53 A HA 0.125 4.443 4.320 -0.005 0.000 0.219 53 A C 2.678 180.208 177.584 -0.090 0.000 1.176 53 A CA 1.852 53.840 52.037 -0.081 0.000 0.631 53 A CB -1.522 17.421 19.000 -0.095 0.000 0.814 53 A HN 1.303 nan 8.150 nan 0.000 0.446 54 A N -0.601 122.168 122.820 -0.087 0.000 1.972 54 A HA -0.151 4.167 4.320 -0.005 0.000 0.219 54 A C 1.634 179.183 177.584 -0.057 0.000 1.169 54 A CA 1.831 53.825 52.037 -0.072 0.000 0.635 54 A CB -0.362 18.598 19.000 -0.067 0.000 0.810 54 A HN 0.420 nan 8.150 nan 0.000 0.446 55 D N -1.500 118.877 120.400 -0.038 0.000 2.350 55 D HA 0.068 4.706 4.640 -0.005 0.000 0.213 55 D C 1.648 177.931 176.300 -0.029 0.000 1.031 55 D CA 0.257 54.248 54.000 -0.016 0.000 0.861 55 D CB 0.034 40.846 40.800 0.020 0.000 0.926 55 D HN 0.534 nan 8.370 nan 0.000 0.520 56 M N 0.252 119.800 119.600 -0.087 0.000 2.099 56 M HA -0.232 4.245 4.480 -0.005 0.000 0.262 56 M C 1.599 177.762 176.300 -0.228 0.000 1.067 56 M CA 1.506 56.677 55.300 -0.215 0.000 1.124 56 M CB 0.186 32.539 32.600 -0.412 0.000 1.353 56 M HN -0.200 nan 8.290 nan 0.000 0.410 57 Q N 0.227 119.921 119.800 -0.176 0.000 2.096 57 Q HA -0.060 4.277 4.340 -0.005 0.000 0.204 57 Q C 2.006 177.958 176.000 -0.079 0.000 0.982 57 Q CA 1.891 57.611 55.803 -0.138 0.000 0.850 57 Q CB -1.169 27.505 28.738 -0.106 0.000 0.901 57 Q HN 0.694 nan 8.270 nan 0.000 0.422 58 G N 0.262 109.031 108.800 -0.051 0.000 2.418 58 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.217 58 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.217 58 G C 1.514 176.417 174.900 0.004 0.000 1.158 58 G CA 0.865 45.954 45.100 -0.019 0.000 0.771 58 G HN 0.267 nan 8.290 nan 0.000 0.545 59 V N 0.382 120.306 119.914 0.018 0.000 2.392 59 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 59 V C 2.984 179.131 176.094 0.087 0.000 1.059 59 V CA 1.501 63.846 62.300 0.076 0.000 1.051 59 V CB -0.234 31.695 31.823 0.177 0.000 0.658 59 V HN 0.258 nan 8.190 nan 0.000 0.455 60 V N -0.454 119.479 119.914 0.032 0.000 2.283 60 V HA -0.227 3.890 4.120 -0.005 0.000 0.243 60 V C 2.553 178.679 176.094 0.052 0.000 1.039 60 V CA 2.518 64.846 62.300 0.046 0.000 1.016 60 V CB -0.863 30.921 31.823 -0.065 0.000 0.650 60 V HN 0.604 nan 8.190 nan 0.000 0.449 61 T N 0.106 114.670 114.554 0.017 0.000 2.635 61 T HA -0.242 4.106 4.350 -0.005 0.000 0.267 61 T C 1.618 176.342 174.700 0.041 0.000 1.040 61 T CA 1.993 64.106 62.100 0.023 0.000 1.156 61 T CB -0.448 68.422 68.868 0.003 0.000 0.863 61 T HN 0.470 nan 8.240 nan 0.000 0.430 62 D N 0.660 121.083 120.400 0.039 0.000 2.178 62 D HA 0.009 4.646 4.640 -0.005 0.000 0.202 62 D C 2.354 178.688 176.300 0.056 0.000 0.974 62 D CA 1.074 55.097 54.000 0.039 0.000 0.841 62 D CB -0.840 39.977 40.800 0.029 0.000 0.953 62 D HN 0.492 nan 8.370 nan 0.000 0.478 63 G N 0.695 109.545 108.800 0.083 0.000 2.418 63 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.217 63 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.217 63 G C 1.582 176.584 174.900 0.170 0.000 1.158 63 G CA 0.842 46.014 45.100 0.119 0.000 0.771 63 G HN 0.128 nan 8.290 nan 0.000 0.545 64 M N 1.645 121.355 119.600 0.183 0.000 2.108 64 M HA 0.112 4.589 4.480 -0.005 0.000 0.261 64 M C 2.703 179.089 176.300 0.143 0.000 1.066 64 M CA 1.503 56.938 55.300 0.227 0.000 1.107 64 M CB -0.604 32.075 32.600 0.132 0.000 1.356 64 M HN 0.245 nan 8.290 nan 0.000 0.406 65 A N -1.501 121.366 122.820 0.079 0.000 1.908 65 A HA -0.172 4.146 4.320 -0.005 0.000 0.218 65 A C 2.328 179.923 177.584 0.019 0.000 1.181 65 A CA 2.338 54.401 52.037 0.042 0.000 0.627 65 A CB -1.192 17.825 19.000 0.028 0.000 0.818 65 A HN 0.554 nan 8.150 nan 0.000 0.445 66 S N -1.424 114.282 115.700 0.010 0.000 2.402 66 S HA 0.308 4.776 4.470 -0.005 0.000 0.229 66 S C 1.355 175.894 174.600 -0.101 0.000 1.021 66 S CA 1.094 59.275 58.200 -0.031 0.000 0.974 66 S CB -0.650 62.536 63.200 -0.023 0.000 0.800 66 S HN 1.669 nan 8.310 nan 0.000 0.484 67 G N 0.784 109.503 108.800 -0.135 0.000 2.698 67 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.233 67 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.233 67 G C 0.322 174.703 174.900 -0.865 0.000 1.352 67 G CA -0.072 44.810 45.100 -0.363 0.000 0.879 67 G HN 0.368 nan 8.290 nan 0.000 0.567 68 L N 0.039 120.737 121.223 -0.875 0.000 2.042 68 L HA 0.049 4.386 4.340 -0.005 0.000 0.210 68 L C 2.325 178.961 176.870 -0.391 0.000 1.076 68 L CA 3.133 57.501 54.840 -0.787 0.000 0.749 68 L CB -0.762 41.116 42.059 -0.302 0.000 0.893 68 L HN 0.785 nan 8.230 nan 0.000 0.432 69 D N -1.085 119.166 120.400 -0.248 0.000 2.309 69 D HA -0.159 4.479 4.640 -0.005 0.000 0.212 69 D C 1.221 177.451 176.300 -0.116 0.000 0.968 69 D CA 0.928 54.845 54.000 -0.138 0.000 0.882 69 D CB 0.144 40.887 40.800 -0.095 0.000 0.918 69 D HN 0.150 nan 8.370 nan 0.000 0.503 70 K N 0.394 120.699 120.400 -0.159 0.000 2.455 70 K HA 0.123 4.441 4.320 -0.005 0.000 0.206 70 K C -0.237 176.310 176.600 -0.088 0.000 1.027 70 K CA -0.087 56.140 56.287 -0.099 0.000 1.113 70 K CB 0.466 32.916 32.500 -0.084 0.000 0.850 70 K HN -0.009 nan 8.250 nan 0.000 0.503 71 D N 0.270 120.598 120.400 -0.121 0.000 2.945 71 D HA -0.216 4.421 4.640 -0.005 0.000 0.225 71 D C -0.715 175.689 176.300 0.174 0.000 1.158 71 D CA 0.654 54.669 54.000 0.025 0.000 0.805 71 D CB -1.970 38.879 40.800 0.081 0.000 1.098 71 D HN 0.361 nan 8.370 nan 0.000 0.426 72 Y N -2.994 117.320 120.300 0.022 0.000 3.589 72 Y HA -0.282 4.265 4.550 -0.006 0.000 0.218 72 Y C 0.371 176.289 175.900 0.030 0.000 1.234 72 Y CA 0.453 58.571 58.100 0.030 0.000 1.576 72 Y CB -1.725 36.763 38.460 0.047 0.000 1.487 72 Y HN 0.309 nan 8.280 nan 0.000 0.616 73 L N 0.145 121.405 121.223 0.061 0.000 2.385 73 L HA 0.371 4.709 4.340 -0.005 0.000 0.273 73 L C 0.268 177.127 176.870 -0.018 0.000 0.990 73 L CA -1.080 53.770 54.840 0.017 0.000 0.821 73 L CB 1.954 43.961 42.059 -0.088 0.000 1.279 73 L HN 0.042 nan 8.230 nan 0.000 0.412 74 K N 3.988 124.387 120.400 -0.002 0.000 2.472 74 K HA 0.121 4.438 4.320 -0.005 0.000 0.280 74 K C -2.249 174.335 176.600 -0.027 0.000 1.028 74 K CA -1.171 55.111 56.287 -0.008 0.000 1.045 74 K CB 0.585 33.089 32.500 0.006 0.000 0.902 74 K HN 0.168 nan 8.250 nan 0.000 0.478 75 P HA -0.038 nan 4.420 nan 0.000 0.263 75 P C -0.986 176.318 177.300 0.006 0.000 1.195 75 P CA 0.474 63.568 63.100 -0.010 0.000 0.762 75 P CB 0.414 32.115 31.700 0.002 0.000 0.799 76 D N -0.068 120.344 120.400 0.020 0.000 3.059 76 D HA -0.177 4.460 4.640 -0.005 0.000 0.220 76 D C 0.024 176.342 176.300 0.030 0.000 1.169 76 D CA 0.969 54.995 54.000 0.042 0.000 0.902 76 D CB -1.462 39.362 40.800 0.041 0.000 1.116 76 D HN 0.463 nan 8.370 nan 0.000 0.417 77 D N 0.412 120.819 120.400 0.011 0.000 2.854 77 D HA -0.081 4.556 4.640 -0.005 0.000 0.243 77 D C 1.321 177.638 176.300 0.027 0.000 1.243 77 D CA 1.146 55.154 54.000 0.013 0.000 0.883 77 D CB 0.416 41.216 40.800 0.000 0.000 1.145 77 D HN 0.277 nan 8.370 nan 0.000 0.555 78 S N 3.733 119.450 115.700 0.029 0.000 2.493 78 S HA -0.167 4.300 4.470 -0.005 0.000 0.243 78 S C 1.540 176.161 174.600 0.034 0.000 0.991 78 S CA 0.684 58.904 58.200 0.032 0.000 0.957 78 S CB 0.068 63.284 63.200 0.028 0.000 0.756 78 S HN 0.534 nan 8.310 nan 0.000 0.521 79 R N 0.075 120.595 120.500 0.034 0.000 2.280 79 R HA 0.301 4.638 4.340 -0.005 0.000 0.195 79 R C -0.277 176.050 176.300 0.044 0.000 0.935 79 R CA 0.080 56.204 56.100 0.040 0.000 1.033 79 R CB 0.224 30.549 30.300 0.042 0.000 0.964 79 R HN 0.267 nan 8.270 nan 0.000 0.489 80 V N 2.142 122.077 119.914 0.035 0.000 2.387 80 V HA 0.037 4.154 4.120 -0.005 0.000 0.260 80 V C 1.385 177.483 176.094 0.008 0.000 1.054 80 V CA 0.167 62.478 62.300 0.019 0.000 0.967 80 V CB 0.707 32.536 31.823 0.009 0.000 1.036 80 V HN 0.232 nan 8.190 nan 0.000 0.481 81 I N 3.975 124.511 120.570 -0.056 0.000 2.286 81 I HA -0.020 4.148 4.170 -0.005 0.000 0.248 81 I C 1.175 177.192 176.117 -0.167 0.000 1.115 81 I CA 1.610 62.831 61.300 -0.132 0.000 1.392 81 I CB 0.064 37.914 38.000 -0.250 0.000 1.065 81 I HN 0.715 nan 8.210 nan 0.000 0.418 82 A N -0.832 121.891 122.820 -0.161 0.000 2.610 82 A HA 0.710 5.027 4.320 -0.005 0.000 0.291 82 A C -1.359 176.305 177.584 0.133 0.000 1.086 82 A CA -0.498 51.536 52.037 -0.005 0.000 0.677 82 A CB 0.975 19.963 19.000 -0.020 0.000 1.278 82 A HN 0.444 nan 8.150 nan 0.000 0.414 83 H N -1.761 117.387 119.070 0.131 0.000 3.064 83 H HA 0.750 5.304 4.556 -0.004 0.000 0.352 83 H C -0.318 175.146 175.328 0.225 0.000 1.260 83 H CA -0.174 55.961 56.048 0.145 0.000 1.160 83 H CB 0.894 30.666 29.762 0.016 0.000 1.879 83 H HN 0.867 nan 8.280 nan 0.000 0.544 84 T N -0.744 114.007 114.554 0.329 0.000 2.862 84 T HA 0.445 4.793 4.350 -0.005 0.000 0.276 84 T C 0.206 175.054 174.700 0.247 0.000 0.974 84 T CA -1.155 61.072 62.100 0.213 0.000 0.966 84 T CB 1.187 70.206 68.868 0.252 0.000 1.072 84 T HN 0.649 nan 8.240 nan 0.000 0.538 85 K N -0.121 120.377 120.400 0.163 0.000 2.149 85 K HA 0.409 4.727 4.320 -0.005 0.000 0.245 85 K C -0.131 176.584 176.600 0.192 0.000 1.024 85 K CA -0.753 55.638 56.287 0.174 0.000 0.899 85 K CB 0.111 32.678 32.500 0.112 0.000 1.038 85 K HN 0.449 nan 8.250 nan 0.000 0.496 86 L N 2.563 123.886 121.223 0.167 0.000 2.416 86 L HA 0.294 4.631 4.340 -0.005 0.000 0.272 86 L C -0.598 176.354 176.870 0.136 0.000 1.161 86 L CA 0.376 55.316 54.840 0.165 0.000 0.845 86 L CB 0.081 42.219 42.059 0.131 0.000 1.119 86 L HN 0.505 nan 8.230 nan 0.000 0.464 87 I N 1.489 122.157 120.570 0.163 0.000 2.828 87 I HA 0.956 5.124 4.170 -0.005 0.000 0.302 87 I C 0.104 176.260 176.117 0.064 0.000 1.101 87 I CA -0.576 60.795 61.300 0.119 0.000 1.031 87 I CB 1.961 40.059 38.000 0.164 0.000 1.231 87 I HN 0.605 nan 8.210 nan 0.000 0.427 88 G N 1.580 110.315 108.800 -0.109 0.000 3.075 88 G HA2 0.577 4.534 3.960 -0.005 0.000 0.253 88 G HA3 0.577 4.534 3.960 -0.005 0.000 0.253 88 G C -0.593 173.857 174.900 -0.749 0.000 1.353 88 G CA -0.486 44.353 45.100 -0.436 0.000 1.051 88 G HN 0.954 nan 8.290 nan 0.000 0.553 89 S N -1.515 113.632 115.700 -0.922 0.000 2.563 89 S HA 0.387 4.855 4.470 -0.005 0.000 0.284 89 S C 1.461 175.959 174.600 -0.170 0.000 1.331 89 S CA 0.887 58.793 58.200 -0.490 0.000 1.047 89 S CB 0.764 63.837 63.200 -0.212 0.000 0.859 89 S HN 2.529 nan 8.310 nan 0.000 0.514 90 G N 1.181 109.961 108.800 -0.035 0.000 2.168 90 G HA2 -0.243 3.715 3.960 -0.005 0.000 0.263 90 G HA3 -0.243 3.715 3.960 -0.005 0.000 0.263 90 G C -0.205 174.697 174.900 0.002 0.000 0.977 90 G CA 0.644 45.742 45.100 -0.002 0.000 0.659 90 G HN 0.879 nan 8.290 nan 0.000 0.533 91 E N -0.622 119.581 120.200 0.005 0.000 2.249 91 E HA 0.782 5.129 4.350 -0.005 0.000 0.263 91 E C -0.077 176.563 176.600 0.066 0.000 0.950 91 E CA -0.843 55.571 56.400 0.023 0.000 0.827 91 E CB 1.689 31.392 29.700 0.005 0.000 1.220 91 E HN 0.137 nan 8.360 nan 0.000 0.411 92 K N 0.923 121.354 120.400 0.053 0.000 2.523 92 K HA 0.356 4.673 4.320 -0.005 0.000 0.257 92 K C -2.117 174.507 176.600 0.040 0.000 0.932 92 K CA -0.608 55.710 56.287 0.051 0.000 0.812 92 K CB 1.968 34.483 32.500 0.025 0.000 1.326 92 K HN 0.442 nan 8.250 nan 0.000 0.433 93 D N 0.390 120.812 120.400 0.037 0.000 2.927 93 D HA 0.340 4.978 4.640 -0.005 0.000 0.219 93 D C -1.642 174.645 176.300 -0.021 0.000 1.248 93 D CA -0.105 53.908 54.000 0.022 0.000 0.861 93 D CB 2.046 42.882 40.800 0.061 0.000 1.677 93 D HN 0.305 nan 8.370 nan 0.000 0.511 94 S N 1.043 116.714 115.700 -0.047 0.000 2.501 94 S HA 0.739 5.206 4.470 -0.005 0.000 0.301 94 S C -1.097 173.457 174.600 -0.076 0.000 1.096 94 S CA -0.734 57.408 58.200 -0.097 0.000 1.063 94 S CB 1.840 64.972 63.200 -0.112 0.000 1.042 94 S HN 0.364 nan 8.310 nan 0.000 0.494 95 V N 2.973 122.830 119.914 -0.096 0.000 2.760 95 V HA 0.692 4.810 4.120 -0.005 0.000 0.309 95 V C -0.880 175.193 176.094 -0.036 0.000 1.077 95 V CA -0.158 62.127 62.300 -0.025 0.000 0.910 95 V CB 2.264 34.125 31.823 0.063 0.000 1.008 95 V HN 0.921 nan 8.190 nan 0.000 0.424 96 T N 7.489 122.036 114.554 -0.011 0.000 2.855 96 T HA 0.790 5.137 4.350 -0.005 0.000 0.281 96 T C -0.870 173.886 174.700 0.094 0.000 1.007 96 T CA -0.123 61.938 62.100 -0.065 0.000 1.009 96 T CB 1.149 69.952 68.868 -0.108 0.000 0.983 96 T HN 0.738 nan 8.240 nan 0.000 0.455 97 F N -0.811 119.162 119.950 0.038 0.000 2.626 97 F HA 0.684 5.207 4.527 -0.006 0.000 0.311 97 F C -0.953 174.880 175.800 0.056 0.000 1.088 97 F CA -1.470 56.563 58.000 0.055 0.000 0.949 97 F CB 0.879 39.930 39.000 0.086 0.000 1.322 97 F HN 0.215 nan 8.300 nan 0.000 0.461 98 D N 1.691 122.246 120.400 0.258 0.000 2.348 98 D HA 0.201 4.838 4.640 -0.005 0.000 0.253 98 D C 1.176 177.604 176.300 0.213 0.000 1.161 98 D CA -0.148 53.938 54.000 0.143 0.000 0.876 98 D CB 2.235 43.102 40.800 0.111 0.000 1.160 98 D HN 0.480 nan 8.370 nan 0.000 0.459 99 V N 2.312 122.282 119.914 0.092 0.000 2.759 99 V HA -0.215 3.902 4.120 -0.005 0.000 0.256 99 V C 2.324 178.473 176.094 0.093 0.000 1.080 99 V CA 1.849 64.204 62.300 0.093 0.000 1.101 99 V CB -0.585 31.247 31.823 0.015 0.000 0.698 99 V HN 0.619 nan 8.190 nan 0.000 0.477 100 S N -0.189 115.559 115.700 0.081 0.000 2.500 100 S HA -0.173 4.294 4.470 -0.005 0.000 0.239 100 S C 1.729 176.377 174.600 0.079 0.000 0.989 100 S CA 1.026 59.267 58.200 0.069 0.000 0.951 100 S CB -0.433 62.801 63.200 0.056 0.000 0.759 100 S HN 0.644 nan 8.310 nan 0.000 0.523 101 K N 0.270 120.731 120.400 0.102 0.000 2.418 101 K HA 0.261 4.579 4.320 -0.005 0.000 0.195 101 K C 0.263 176.897 176.600 0.057 0.000 1.035 101 K CA 0.254 56.589 56.287 0.081 0.000 1.003 101 K CB -0.116 32.431 32.500 0.077 0.000 0.793 101 K HN 0.444 nan 8.250 nan 0.000 0.494 102 L N 1.138 122.388 121.223 0.044 0.000 2.358 102 L HA 0.353 4.690 4.340 -0.005 0.000 0.268 102 L C -0.112 176.841 176.870 0.138 0.000 1.032 102 L CA -0.941 53.917 54.840 0.031 0.000 0.805 102 L CB 1.212 43.186 42.059 -0.142 0.000 1.253 102 L HN -0.045 nan 8.230 nan 0.000 0.452 103 K N -0.441 120.117 120.400 0.263 0.000 2.480 103 K HA 0.532 4.849 4.320 -0.005 0.000 0.258 103 K C -1.185 175.522 176.600 0.179 0.000 0.990 103 K CA -0.951 55.438 56.287 0.171 0.000 0.857 103 K CB 1.951 34.529 32.500 0.130 0.000 1.384 103 K HN 0.437 nan 8.250 nan 0.000 0.446 104 E N -0.140 120.123 120.200 0.105 0.000 2.390 104 E HA 0.220 4.567 4.350 -0.005 0.000 0.261 104 E C 0.474 177.109 176.600 0.059 0.000 1.076 104 E CA 0.461 56.912 56.400 0.085 0.000 0.905 104 E CB 0.662 30.393 29.700 0.053 0.000 0.984 104 E HN 0.929 nan 8.360 nan 0.000 0.427 105 G N 1.558 110.383 108.800 0.041 0.000 2.176 105 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.253 105 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.253 105 G C 0.204 175.078 174.900 -0.043 0.000 0.979 105 G CA 0.642 45.744 45.100 0.003 0.000 0.641 105 G HN 0.513 nan 8.290 nan 0.000 0.530 106 E N 0.678 120.837 120.200 -0.069 0.000 2.248 106 E HA 0.638 4.985 4.350 -0.005 0.000 0.272 106 E C 0.177 176.549 176.600 -0.381 0.000 1.008 106 E CA -0.501 55.735 56.400 -0.272 0.000 0.856 106 E CB 0.532 30.011 29.700 -0.368 0.000 1.120 106 E HN 0.326 nan 8.360 nan 0.000 0.397 107 Q N 2.667 122.211 119.800 -0.427 0.000 2.340 107 Q HA 0.267 4.604 4.340 -0.005 0.000 0.259 107 Q C -1.150 174.595 176.000 -0.425 0.000 0.964 107 Q CA -0.561 55.065 55.803 -0.295 0.000 0.900 107 Q CB 0.993 29.637 28.738 -0.157 0.000 1.228 107 Q HN 0.529 nan 8.270 nan 0.000 0.449 108 Y N 1.289 121.600 120.300 0.019 0.000 2.457 108 Y HA 0.494 5.042 4.550 -0.003 0.000 0.333 108 Y C 0.229 176.154 175.900 0.042 0.000 1.119 108 Y CA -0.813 57.303 58.100 0.027 0.000 1.143 108 Y CB 1.260 39.743 38.460 0.037 0.000 1.230 108 Y HN 0.380 nan 8.280 nan 0.000 0.469 109 M N 3.472 123.193 119.600 0.201 0.000 2.530 109 M HA 0.391 4.868 4.480 -0.005 0.000 0.307 109 M C -1.109 175.313 176.300 0.203 0.000 1.161 109 M CA -0.961 54.416 55.300 0.130 0.000 0.903 109 M CB 1.760 34.370 32.600 0.017 0.000 1.711 109 M HN 0.653 nan 8.290 nan 0.000 0.451 110 F N 1.676 121.657 119.950 0.051 0.000 2.522 110 F HA 0.970 5.495 4.527 -0.004 0.000 0.324 110 F C -1.264 174.534 175.800 -0.004 0.000 1.077 110 F CA -1.205 56.619 58.000 -0.293 0.000 0.944 110 F CB 1.307 40.033 39.000 -0.457 0.000 1.175 110 F HN 0.490 nan 8.300 nan 0.000 0.468 111 F N 0.380 120.198 119.950 -0.221 0.000 2.744 111 F HA 0.484 5.010 4.527 -0.002 0.000 0.311 111 F C -1.362 174.541 175.800 0.172 0.000 1.144 111 F CA -2.187 55.797 58.000 -0.027 0.000 0.938 111 F CB 0.140 39.070 39.000 -0.117 0.000 1.292 111 F HN 0.862 nan 8.300 nan 0.000 0.444 112 C N 2.379 121.951 119.300 0.453 0.000 2.482 112 C HA 0.556 5.013 4.460 -0.005 0.000 0.378 112 C C 1.537 176.787 174.990 0.434 0.000 1.284 112 C CA 0.495 59.741 59.018 0.381 0.000 1.826 112 C CB -0.439 27.467 27.740 0.277 0.000 2.473 112 C HN 1.007 nan 8.230 nan 0.000 0.562 113 S N 2.488 118.398 115.700 0.350 0.000 2.593 113 S HA 0.055 4.522 4.470 -0.005 0.000 0.217 113 S C 0.243 175.047 174.600 0.339 0.000 0.966 113 S CA 0.101 58.555 58.200 0.423 0.000 0.914 113 S CB -0.216 63.168 63.200 0.306 0.000 0.776 113 S HN 0.892 nan 8.310 nan 0.000 0.523 114 E N 2.079 122.468 120.200 0.315 0.000 2.089 114 E HA 0.369 4.716 4.350 -0.005 0.000 0.284 114 E C -0.545 175.899 176.600 -0.260 0.000 1.023 114 E CA -0.523 55.961 56.400 0.140 0.000 0.819 114 E CB 0.376 30.200 29.700 0.207 0.000 1.076 114 E HN 0.399 nan 8.360 nan 0.000 0.396 115 L N 5.164 125.938 121.223 -0.748 0.000 2.700 115 L HA -0.079 4.258 4.340 -0.005 0.000 0.276 115 L C 0.657 177.287 176.870 -0.401 0.000 1.200 115 L CA -0.153 54.131 54.840 -0.927 0.000 0.951 115 L CB -0.574 41.018 42.059 -0.778 0.000 1.226 115 L HN 0.837 nan 8.230 nan 0.000 0.489 116 C N 0.112 119.245 119.300 -0.279 0.000 3.911 116 C HA 0.749 5.206 4.460 -0.005 0.000 0.318 116 C C 0.726 175.723 174.990 0.011 0.000 1.643 116 C CA -0.121 58.870 59.018 -0.044 0.000 1.845 116 C CB -0.450 27.341 27.740 0.085 0.000 2.981 116 C HN 1.097 nan 8.230 nan 0.000 0.656 117 G N 0.947 109.747 108.800 0.000 0.000 2.325 117 G HA2 0.135 4.092 3.960 -0.005 0.000 0.285 117 G HA3 0.135 4.092 3.960 -0.005 0.000 0.285 117 G C 0.069 175.003 174.900 0.056 0.000 1.303 117 G CA -0.120 44.996 45.100 0.027 0.000 0.970 117 G HN 0.534 nan 8.290 nan 0.000 0.490 118 I N -0.086 120.505 120.570 0.037 0.000 2.264 118 I HA -0.098 4.069 4.170 -0.005 0.000 0.248 118 I C 1.376 177.515 176.117 0.036 0.000 1.111 118 I CA 1.808 63.126 61.300 0.030 0.000 1.382 118 I CB 0.009 38.019 38.000 0.017 0.000 1.060 118 I HN 0.372 nan 8.210 nan 0.000 0.418 119 N N -0.508 118.215 118.700 0.039 0.000 2.238 119 N HA -0.028 4.709 4.740 -0.005 0.000 0.222 119 N C 1.149 176.664 175.510 0.009 0.000 1.133 119 N CA 0.108 53.166 53.050 0.013 0.000 0.854 119 N CB -0.305 38.179 38.487 -0.005 0.000 1.041 119 N HN 0.498 nan 8.380 nan 0.000 0.510 120 H N 1.449 120.501 119.070 -0.030 0.000 2.362 120 H HA -0.134 4.419 4.556 -0.005 0.000 0.294 120 H C 1.621 176.930 175.328 -0.031 0.000 1.113 120 H CA 2.270 58.302 56.048 -0.028 0.000 1.253 120 H CB 0.100 29.846 29.762 -0.027 0.000 1.363 120 H HN 0.200 nan 8.280 nan 0.000 0.494 121 A N 0.147 122.793 122.820 -0.290 0.000 2.167 121 A HA 0.103 4.420 4.320 -0.005 0.000 0.214 121 A C 2.223 179.675 177.584 -0.220 0.000 1.151 121 A CA 0.873 52.709 52.037 -0.335 0.000 0.735 121 A CB -0.356 18.544 19.000 -0.166 0.000 0.802 121 A HN 0.500 nan 8.150 nan 0.000 0.467 122 L N -1.076 120.056 121.223 -0.151 0.000 2.529 122 L HA 0.184 4.521 4.340 -0.005 0.000 0.223 122 L C 0.897 177.725 176.870 -0.071 0.000 1.113 122 L CA -0.011 54.772 54.840 -0.096 0.000 0.861 122 L CB -0.269 41.753 42.059 -0.061 0.000 1.012 122 L HN 0.331 nan 8.230 nan 0.000 0.461 123 M N 2.568 122.104 119.600 -0.108 0.000 3.596 123 M HA 0.097 4.574 4.480 -0.005 0.000 0.212 123 M C -0.239 176.161 176.300 0.167 0.000 1.519 123 M CA 0.691 55.970 55.300 -0.035 0.000 1.670 123 M CB -0.660 31.750 32.600 -0.318 0.000 1.113 123 M HN 0.178 nan 8.290 nan 0.000 0.565 124 K N -0.595 119.834 120.400 0.049 0.000 2.555 124 K HA 0.940 5.257 4.320 -0.005 0.000 0.279 124 K C -0.741 175.543 176.600 -0.528 0.000 0.986 124 K CA -1.158 54.989 56.287 -0.233 0.000 0.880 124 K CB 1.876 34.263 32.500 -0.188 0.000 1.474 124 K HN 0.222 nan 8.250 nan 0.000 0.433 125 G N -0.010 108.112 108.800 -1.129 0.000 2.559 125 G HA2 0.500 4.458 3.960 -0.005 0.000 0.291 125 G HA3 0.500 4.458 3.960 -0.005 0.000 0.291 125 G C -1.220 173.388 174.900 -0.488 0.000 1.424 125 G CA -0.511 44.087 45.100 -0.837 0.000 0.786 125 G HN 0.825 nan 8.290 nan 0.000 0.485 126 T N -1.833 112.726 114.554 0.008 0.000 2.918 126 T HA 0.733 5.080 4.350 -0.005 0.000 0.283 126 T C -0.271 174.661 174.700 0.386 0.000 1.001 126 T CA -0.582 61.614 62.100 0.160 0.000 1.041 126 T CB 1.738 70.671 68.868 0.108 0.000 1.028 126 T HN 0.936 nan 8.240 nan 0.000 0.511 127 L N 1.014 122.443 121.223 0.344 0.000 2.408 127 L HA 0.730 5.068 4.340 -0.005 0.000 0.268 127 L C -1.169 175.873 176.870 0.286 0.000 0.986 127 L CA -0.348 54.667 54.840 0.293 0.000 0.820 127 L CB 2.372 44.602 42.059 0.285 0.000 1.303 127 L HN 0.968 nan 8.230 nan 0.000 0.411 128 T N 4.674 119.332 114.554 0.172 0.000 2.971 128 T HA 0.394 4.741 4.350 -0.005 0.000 0.304 128 T C -1.163 173.578 174.700 0.069 0.000 1.038 128 T CA -0.402 61.802 62.100 0.174 0.000 1.007 128 T CB 1.719 70.656 68.868 0.115 0.000 1.055 128 T HN 0.447 nan 8.240 nan 0.000 0.451 129 L N 3.827 125.108 121.223 0.097 0.000 2.290 129 L HA 0.631 4.968 4.340 -0.005 0.000 0.284 129 L C -0.265 176.630 176.870 0.040 0.000 1.078 129 L CA 0.509 55.369 54.840 0.033 0.000 0.815 129 L CB -0.004 42.092 42.059 0.062 0.000 1.162 129 L HN 0.521 nan 8.230 nan 0.000 0.435 130 K N 0.000 120.409 120.400 0.014 0.000 2.780 130 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 130 K CA 0.000 56.299 56.287 0.020 0.000 0.838 130 K CB 0.000 32.512 32.500 0.020 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543