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 1tyf_1_L DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.577 174.600 -0.038 0.000 1.055 11 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 11 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 12 R N 1.901 122.372 120.500 -0.048 0.000 2.700 12 R HA 0.787 5.123 4.340 -0.006 0.000 0.253 12 R C 0.514 176.763 176.300 -0.086 0.000 1.091 12 R CA -0.286 55.782 56.100 -0.053 0.000 1.104 12 R CB 0.017 30.290 30.300 -0.045 0.000 1.202 12 R HN 0.263 nan 8.270 nan 0.000 0.532 13 G N 1.283 110.027 108.800 -0.093 0.000 2.335 13 G HA2 0.025 3.981 3.960 -0.006 0.000 0.268 13 G HA3 0.025 3.981 3.960 -0.006 0.000 0.268 13 G C -0.252 174.546 174.900 -0.170 0.000 1.228 13 G CA -0.434 44.569 45.100 -0.160 0.000 0.968 13 G HN 0.530 nan 8.290 nan 0.000 0.459 14 E N 1.925 121.991 120.200 -0.224 0.000 3.111 14 E HA -0.087 4.259 4.350 -0.006 0.000 0.230 14 E C 1.140 177.665 176.600 -0.126 0.000 1.035 14 E CA 0.113 56.412 56.400 -0.169 0.000 0.944 14 E CB 0.294 29.872 29.700 -0.203 0.000 0.919 14 E HN 0.355 nan 8.360 nan 0.000 0.554 15 R N 1.269 121.725 120.500 -0.074 0.000 2.416 15 R HA -0.073 4.263 4.340 -0.006 0.000 0.205 15 R C 0.705 177.011 176.300 0.010 0.000 1.150 15 R CA 0.258 56.338 56.100 -0.032 0.000 1.139 15 R CB -0.856 29.434 30.300 -0.017 0.000 0.861 15 R HN 0.254 nan 8.270 nan 0.000 0.480 16 S N -0.080 115.624 115.700 0.005 0.000 3.456 16 S HA 0.024 4.491 4.470 -0.006 0.000 0.229 16 S C 0.414 175.123 174.600 0.181 0.000 1.416 16 S CA -0.558 57.681 58.200 0.066 0.000 1.197 16 S CB -0.827 62.395 63.200 0.038 0.000 1.201 16 S HN 0.422 nan 8.310 nan 0.000 0.479 17 F N 0.377 120.311 119.950 -0.028 0.000 2.844 17 F HA -0.211 4.312 4.527 -0.006 0.000 0.288 17 F C -0.429 175.359 175.800 -0.021 0.000 0.732 17 F CA 0.748 58.738 58.000 -0.016 0.000 1.378 17 F CB -2.207 36.791 39.000 -0.003 0.000 1.597 17 F HN 0.709 nan 8.300 nan 0.000 0.376 18 D N 0.182 120.469 120.400 -0.188 0.000 5.989 18 D HA -0.198 4.438 4.640 -0.006 0.000 0.236 18 D C 0.577 176.682 176.300 -0.325 0.000 1.693 18 D CA 0.973 54.796 54.000 -0.296 0.000 1.470 18 D CB -0.943 39.664 40.800 -0.322 0.000 0.653 18 D HN 0.486 nan 8.370 nan 0.000 0.358 19 I N 4.402 124.784 120.570 -0.314 0.000 2.399 19 I HA -0.256 3.911 4.170 -0.006 0.000 0.254 19 I C 1.464 177.493 176.117 -0.147 0.000 1.146 19 I CA 1.566 62.713 61.300 -0.255 0.000 1.412 19 I CB -0.182 37.606 38.000 -0.354 0.000 1.076 19 I HN 0.555 nan 8.210 nan 0.000 0.432 20 Y N 0.036 120.248 120.300 -0.146 0.000 2.184 20 Y HA -0.098 4.448 4.550 -0.006 0.000 0.290 20 Y C 2.834 178.676 175.900 -0.096 0.000 1.129 20 Y CA 1.073 59.122 58.100 -0.085 0.000 1.144 20 Y CB -1.389 37.004 38.460 -0.112 0.000 0.995 20 Y HN 0.115 nan 8.280 nan 0.000 0.513 21 S N 0.081 115.700 115.700 -0.135 0.000 2.370 21 S HA -0.207 4.260 4.470 -0.006 0.000 0.226 21 S C 2.193 176.680 174.600 -0.188 0.000 1.033 21 S CA 1.143 59.139 58.200 -0.340 0.000 1.011 21 S CB -0.234 62.391 63.200 -0.960 0.000 0.852 21 S HN 0.252 nan 8.310 nan 0.000 0.457 22 R N 1.414 121.793 120.500 -0.201 0.000 2.097 22 R HA -0.028 4.309 4.340 -0.006 0.000 0.236 22 R C 2.168 178.583 176.300 0.192 0.000 1.135 22 R CA 1.507 57.708 56.100 0.168 0.000 0.934 22 R CB -1.168 29.218 30.300 0.144 0.000 0.846 22 R HN 0.433 nan 8.270 nan 0.000 0.431 23 L N 0.824 122.155 121.223 0.181 0.000 2.191 23 L HA -0.178 4.158 4.340 -0.006 0.000 0.212 23 L C 2.415 179.414 176.870 0.215 0.000 1.103 23 L CA 0.391 55.365 54.840 0.223 0.000 0.769 23 L CB -0.482 41.778 42.059 0.334 0.000 0.908 23 L HN 0.170 nan 8.230 nan 0.000 0.438 24 L N 1.181 122.526 121.223 0.202 0.000 2.191 24 L HA -0.209 4.128 4.340 -0.006 0.000 0.212 24 L C 2.524 179.535 176.870 0.235 0.000 1.103 24 L CA 1.743 56.701 54.840 0.195 0.000 0.769 24 L CB -0.624 41.517 42.059 0.137 0.000 0.908 24 L HN 0.308 nan 8.230 nan 0.000 0.438 25 K N -1.717 118.826 120.400 0.239 0.000 2.486 25 K HA -0.033 4.283 4.320 -0.006 0.000 0.194 25 K C 0.455 177.170 176.600 0.191 0.000 1.033 25 K CA 0.682 57.114 56.287 0.241 0.000 1.004 25 K CB -0.037 32.612 32.500 0.249 0.000 0.798 25 K HN 0.208 nan 8.250 nan 0.000 0.495 26 E N 1.757 122.070 120.200 0.188 0.000 2.496 26 E HA 0.109 4.456 4.350 -0.006 0.000 0.202 26 E C -0.527 176.207 176.600 0.223 0.000 1.021 26 E CA -0.196 56.308 56.400 0.173 0.000 1.015 26 E CB 0.148 29.933 29.700 0.143 0.000 1.102 26 E HN 0.268 nan 8.360 nan 0.000 0.452 27 R N -0.901 119.723 120.500 0.206 0.000 3.627 27 R HA -0.144 4.193 4.340 -0.006 0.000 0.281 27 R C -0.277 176.150 176.300 0.212 0.000 1.140 27 R CA 0.415 56.622 56.100 0.179 0.000 0.761 27 R CB -2.640 27.730 30.300 0.118 0.000 1.181 27 R HN -0.066 nan 8.270 nan 0.000 0.472 28 V N 2.329 122.362 119.914 0.199 0.000 2.370 28 V HA 0.477 4.594 4.120 -0.006 0.000 0.283 28 V C 0.745 176.848 176.094 0.015 0.000 1.023 28 V CA -0.417 61.956 62.300 0.122 0.000 0.857 28 V CB 1.810 33.669 31.823 0.059 0.000 0.985 28 V HN 0.147 nan 8.190 nan 0.000 0.443 29 I N 4.485 125.027 120.570 -0.048 0.000 2.693 29 I HA 0.565 4.731 4.170 -0.006 0.000 0.303 29 I C -1.104 174.922 176.117 -0.152 0.000 1.025 29 I CA -0.535 60.756 61.300 -0.016 0.000 1.086 29 I CB 2.208 40.228 38.000 0.034 0.000 1.268 29 I HN 0.403 nan 8.210 nan 0.000 0.440 30 F N 5.310 125.261 119.950 0.002 0.000 2.507 30 F HA 0.370 4.894 4.527 -0.005 0.000 0.328 30 F C -0.464 175.314 175.800 -0.036 0.000 1.136 30 F CA -0.762 57.228 58.000 -0.018 0.000 0.930 30 F CB 1.680 40.573 39.000 -0.178 0.000 1.166 30 F HN 0.120 nan 8.300 nan 0.000 0.436 31 L N 4.121 125.459 121.223 0.192 0.000 2.262 31 L HA 0.658 4.995 4.340 -0.006 0.000 0.288 31 L C -0.728 176.212 176.870 0.116 0.000 1.035 31 L CA 0.103 55.012 54.840 0.115 0.000 0.820 31 L CB 0.354 42.471 42.059 0.097 0.000 1.204 31 L HN 0.608 nan 8.230 nan 0.000 0.424 32 T N 3.749 118.344 114.554 0.069 0.000 2.921 32 T HA 0.785 5.131 4.350 -0.006 0.000 0.297 32 T C -0.024 174.697 174.700 0.036 0.000 1.013 32 T CA 0.097 62.229 62.100 0.054 0.000 0.990 32 T CB 1.643 70.525 68.868 0.022 0.000 1.023 32 T HN 1.177 nan 8.240 nan 0.000 0.447 33 G N 2.484 111.309 108.800 0.041 0.000 2.632 33 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.224 33 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.224 33 G C -0.413 174.510 174.900 0.038 0.000 1.341 33 G CA -0.315 44.806 45.100 0.035 0.000 0.880 33 G HN 0.902 nan 8.290 nan 0.000 0.566 34 Q N -0.461 119.360 119.800 0.034 0.000 2.311 34 Q HA 0.453 4.789 4.340 -0.006 0.000 0.272 34 Q C 0.642 176.664 176.000 0.036 0.000 1.012 34 Q CA 0.271 56.095 55.803 0.035 0.000 0.891 34 Q CB 1.259 30.017 28.738 0.033 0.000 1.201 34 Q HN 2.015 nan 8.270 nan 0.000 0.391 35 V N 3.398 123.335 119.914 0.038 0.000 2.546 35 V HA 0.676 4.792 4.120 -0.006 0.000 0.284 35 V C -0.639 175.472 176.094 0.028 0.000 1.050 35 V CA -0.117 62.205 62.300 0.037 0.000 0.981 35 V CB 1.271 33.121 31.823 0.046 0.000 0.990 35 V HN 0.979 nan 8.190 nan 0.000 0.474 36 E N 3.462 123.675 120.200 0.022 0.000 2.407 36 E HA 0.217 4.564 4.350 -0.006 0.000 0.279 36 E C -0.247 176.339 176.600 -0.023 0.000 1.012 36 E CA -0.325 56.079 56.400 0.006 0.000 0.800 36 E CB 1.790 31.506 29.700 0.025 0.000 1.276 36 E HN 0.648 nan 8.360 nan 0.000 0.452 37 D N 1.125 121.470 120.400 -0.092 0.000 2.268 37 D HA -0.239 4.397 4.640 -0.006 0.000 0.189 37 D C 1.513 177.672 176.300 -0.235 0.000 1.010 37 D CA 2.519 56.391 54.000 -0.213 0.000 0.862 37 D CB -0.374 40.193 40.800 -0.389 0.000 0.943 37 D HN 0.545 nan 8.370 nan 0.000 0.451 38 H N -0.563 118.514 119.070 0.012 0.000 2.333 38 H HA -0.038 4.515 4.556 -0.006 0.000 0.302 38 H C 2.191 177.524 175.328 0.008 0.000 1.075 38 H CA 1.608 57.661 56.048 0.009 0.000 1.348 38 H CB -0.189 29.576 29.762 0.006 0.000 1.393 38 H HN 0.216 nan 8.280 nan 0.000 0.509 39 M N 0.259 119.924 119.600 0.108 0.000 2.213 39 M HA 0.076 4.552 4.480 -0.006 0.000 0.263 39 M C 2.344 178.669 176.300 0.041 0.000 1.062 39 M CA 1.858 57.195 55.300 0.061 0.000 1.105 39 M CB -0.364 32.264 32.600 0.046 0.000 1.385 39 M HN 0.145 nan 8.290 nan 0.000 0.417 40 A N 0.776 123.613 122.820 0.028 0.000 1.902 40 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 40 A C 2.258 179.854 177.584 0.020 0.000 1.181 40 A CA 2.004 54.055 52.037 0.023 0.000 0.623 40 A CB -1.134 17.872 19.000 0.010 0.000 0.818 40 A HN 0.655 nan 8.150 nan 0.000 0.443 41 N N -0.014 118.694 118.700 0.013 0.000 2.120 41 N HA -0.129 4.607 4.740 -0.006 0.000 0.188 41 N C 1.545 177.074 175.510 0.031 0.000 1.024 41 N CA 1.466 54.527 53.050 0.019 0.000 0.852 41 N CB -0.504 38.000 38.487 0.028 0.000 1.003 41 N HN 0.303 nan 8.380 nan 0.000 0.424 42 L N 0.751 121.997 121.223 0.038 0.000 2.127 42 L HA 0.015 4.351 4.340 -0.006 0.000 0.211 42 L C 2.097 178.982 176.870 0.025 0.000 1.089 42 L CA 1.148 56.005 54.840 0.028 0.000 0.757 42 L CB -0.333 41.739 42.059 0.023 0.000 0.899 42 L HN 0.234 nan 8.230 nan 0.000 0.434 43 I N -2.311 118.277 120.570 0.029 0.000 2.286 43 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 43 I C 2.245 178.383 176.117 0.036 0.000 1.104 43 I CA 0.751 62.072 61.300 0.034 0.000 1.397 43 I CB -0.200 37.823 38.000 0.038 0.000 1.072 43 I HN 0.012 nan 8.210 nan 0.000 0.417 44 V N 1.235 121.167 119.914 0.030 0.000 2.287 44 V HA -0.332 3.784 4.120 -0.006 0.000 0.248 44 V C 2.756 178.870 176.094 0.033 0.000 1.053 44 V CA 2.105 64.419 62.300 0.024 0.000 1.027 44 V CB -1.078 30.752 31.823 0.011 0.000 0.646 44 V HN 0.496 nan 8.190 nan 0.000 0.447 45 A N -0.898 121.944 122.820 0.036 0.000 1.883 45 A HA -0.338 3.978 4.320 -0.006 0.000 0.217 45 A C 2.180 179.816 177.584 0.088 0.000 1.186 45 A CA 2.286 54.353 52.037 0.050 0.000 0.624 45 A CB -0.605 18.413 19.000 0.031 0.000 0.822 45 A HN 0.627 nan 8.150 nan 0.000 0.444 46 Q N -1.104 118.740 119.800 0.073 0.000 2.096 46 Q HA -0.169 4.168 4.340 -0.006 0.000 0.204 46 Q C 2.281 178.383 176.000 0.171 0.000 0.982 46 Q CA 1.864 57.736 55.803 0.116 0.000 0.850 46 Q CB -0.278 28.506 28.738 0.076 0.000 0.901 46 Q HN 0.728 nan 8.270 nan 0.000 0.422 47 M N 0.020 119.680 119.600 0.100 0.000 2.117 47 M HA -0.181 4.295 4.480 -0.006 0.000 0.262 47 M C 2.166 178.510 176.300 0.073 0.000 1.065 47 M CA 1.341 56.684 55.300 0.071 0.000 1.114 47 M CB -0.333 32.288 32.600 0.035 0.000 1.361 47 M HN 0.251 nan 8.290 nan 0.000 0.408 48 L N -0.742 120.528 121.223 0.078 0.000 2.012 48 L HA -0.229 4.107 4.340 -0.006 0.000 0.210 48 L C 2.558 179.480 176.870 0.086 0.000 1.073 48 L CA 1.427 56.304 54.840 0.061 0.000 0.748 48 L CB -0.774 41.310 42.059 0.043 0.000 0.891 48 L HN 0.229 nan 8.230 nan 0.000 0.431 49 F N 0.673 120.629 119.950 0.010 0.000 2.126 49 F HA -0.233 4.290 4.527 -0.006 0.000 0.299 49 F C 2.178 177.991 175.800 0.022 0.000 1.096 49 F CA 1.555 59.567 58.000 0.019 0.000 1.255 49 F CB -0.186 38.831 39.000 0.027 0.000 0.997 49 F HN -0.119 nan 8.300 nan 0.000 0.479 50 L N 0.193 121.402 121.223 -0.024 0.000 2.093 50 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 50 L C 2.559 179.335 176.870 -0.157 0.000 1.085 50 L CA 1.768 56.527 54.840 -0.135 0.000 0.755 50 L CB -0.916 41.166 42.059 0.037 0.000 0.904 50 L HN 0.298 nan 8.230 nan 0.000 0.435 51 E N 0.740 120.891 120.200 -0.081 0.000 2.023 51 E HA -0.290 4.056 4.350 -0.006 0.000 0.196 51 E C 2.220 178.760 176.600 -0.099 0.000 1.003 51 E CA 1.524 57.888 56.400 -0.060 0.000 0.809 51 E CB -0.056 29.642 29.700 -0.004 0.000 0.755 51 E HN 0.417 nan 8.360 nan 0.000 0.449 52 A N 1.512 124.258 122.820 -0.123 0.000 1.892 52 A HA -0.251 4.065 4.320 -0.006 0.000 0.218 52 A C 2.064 179.527 177.584 -0.202 0.000 1.188 52 A CA 1.841 53.796 52.037 -0.137 0.000 0.631 52 A CB -0.741 18.182 19.000 -0.128 0.000 0.822 52 A HN 0.362 nan 8.150 nan 0.000 0.447 53 E N -0.716 119.264 120.200 -0.367 0.000 2.219 53 E HA -0.171 4.175 4.350 -0.006 0.000 0.198 53 E C -0.083 176.411 176.600 -0.176 0.000 0.998 53 E CA 1.154 57.342 56.400 -0.353 0.000 0.818 53 E CB -0.113 29.269 29.700 -0.531 0.000 0.741 53 E HN 0.571 nan 8.360 nan 0.000 0.477 54 N N -1.801 116.816 118.700 -0.139 0.000 4.849 54 N HA 0.020 4.756 4.740 -0.006 0.000 0.165 54 N C -2.727 172.741 175.510 -0.069 0.000 1.128 54 N CA -0.684 52.317 53.050 -0.082 0.000 1.014 54 N CB 0.782 39.233 38.487 -0.061 0.000 1.597 54 N HN -0.304 nan 8.380 nan 0.000 0.955 55 P HA 0.090 nan 4.420 nan 0.000 0.233 55 P C 0.241 177.516 177.300 -0.041 0.000 1.167 55 P CA 0.978 64.053 63.100 -0.042 0.000 0.770 55 P CB 0.537 32.219 31.700 -0.030 0.000 0.837 56 E N -1.293 118.884 120.200 -0.038 0.000 2.498 56 E HA 0.117 4.464 4.350 -0.006 0.000 0.203 56 E C 0.170 176.750 176.600 -0.033 0.000 1.013 56 E CA 0.153 56.533 56.400 -0.034 0.000 0.927 56 E CB 0.072 29.757 29.700 -0.025 0.000 1.012 56 E HN 0.179 nan 8.360 nan 0.000 0.482 57 K N 1.018 121.393 120.400 -0.041 0.000 2.110 57 K HA 0.232 4.548 4.320 -0.006 0.000 0.263 57 K C -0.654 175.893 176.600 -0.088 0.000 0.975 57 K CA -0.741 55.523 56.287 -0.038 0.000 0.895 57 K CB 1.046 33.535 32.500 -0.019 0.000 1.060 57 K HN -0.070 nan 8.250 nan 0.000 0.448 58 D N 1.852 122.184 120.400 -0.113 0.000 2.345 58 D HA 0.223 4.860 4.640 -0.006 0.000 0.247 58 D C -0.002 175.932 176.300 -0.609 0.000 1.108 58 D CA 0.007 53.830 54.000 -0.295 0.000 0.894 58 D CB 0.758 41.406 40.800 -0.253 0.000 1.203 58 D HN 0.250 nan 8.370 nan 0.000 0.430 59 I N 2.131 122.343 120.570 -0.597 0.000 2.377 59 I HA 0.198 4.365 4.170 -0.006 0.000 0.293 59 I C -0.711 174.956 176.117 -0.750 0.000 0.987 59 I CA -0.905 60.059 61.300 -0.561 0.000 1.185 59 I CB 0.863 38.727 38.000 -0.227 0.000 1.341 59 I HN 0.169 nan 8.210 nan 0.000 0.455 60 Y N 6.342 126.630 120.300 -0.021 0.000 2.369 60 Y HA 0.452 4.998 4.550 -0.006 0.000 0.337 60 Y C -0.319 175.539 175.900 -0.070 0.000 0.961 60 Y CA -0.914 57.147 58.100 -0.065 0.000 1.186 60 Y CB 1.096 39.515 38.460 -0.068 0.000 1.139 60 Y HN 0.348 nan 8.280 nan 0.000 0.494 61 L N 5.120 126.337 121.223 -0.011 0.000 2.277 61 L HA 0.496 4.833 4.340 -0.006 0.000 0.284 61 L C -1.362 175.499 176.870 -0.016 0.000 1.028 61 L CA -0.813 54.027 54.840 0.001 0.000 0.835 61 L CB -0.220 41.833 42.059 -0.009 0.000 1.215 61 L HN 0.443 nan 8.230 nan 0.000 0.425 62 Y N 5.189 125.433 120.300 -0.094 0.000 2.304 62 Y HA 0.509 5.056 4.550 -0.006 0.000 0.327 62 Y C 0.209 176.135 175.900 0.044 0.000 1.209 62 Y CA 0.146 58.231 58.100 -0.025 0.000 1.299 62 Y CB 0.968 39.394 38.460 -0.056 0.000 1.249 62 Y HN 0.419 nan 8.280 nan 0.000 0.519 63 I N 3.164 123.860 120.570 0.211 0.000 2.512 63 I HA 0.236 4.402 4.170 -0.006 0.000 0.287 63 I C -0.867 175.339 176.117 0.149 0.000 1.069 63 I CA -0.671 60.718 61.300 0.150 0.000 1.056 63 I CB 1.627 39.676 38.000 0.082 0.000 1.229 63 I HN 0.517 nan 8.210 nan 0.000 0.429 64 N N 4.394 123.177 118.700 0.137 0.000 2.675 64 N HA 0.369 5.105 4.740 -0.006 0.000 0.254 64 N C -1.691 173.868 175.510 0.082 0.000 1.224 64 N CA -0.101 53.016 53.050 0.111 0.000 0.777 64 N CB 1.493 40.053 38.487 0.122 0.000 1.256 64 N HN 0.585 nan 8.380 nan 0.000 0.531 65 S N 2.662 118.402 115.700 0.066 0.000 2.533 65 S HA 0.584 5.050 4.470 -0.006 0.000 0.271 65 S C -2.490 172.131 174.600 0.036 0.000 1.143 65 S CA -1.040 57.191 58.200 0.051 0.000 0.891 65 S CB 1.762 64.995 63.200 0.055 0.000 1.105 65 S HN 0.304 nan 8.310 nan 0.000 0.468 66 P HA 0.310 nan 4.420 nan 0.000 0.255 66 P C 0.887 178.187 177.300 -0.001 0.000 1.248 66 P CA 0.939 64.048 63.100 0.015 0.000 0.807 66 P CB -0.069 31.648 31.700 0.029 0.000 1.150 67 G N -1.065 107.745 108.800 0.017 0.000 2.416 67 G HA2 0.276 4.233 3.960 -0.006 0.000 0.203 67 G HA3 0.276 4.233 3.960 -0.006 0.000 0.203 67 G C -0.192 174.729 174.900 0.036 0.000 1.227 67 G CA -0.242 44.872 45.100 0.023 0.000 1.041 67 G HN 0.597 nan 8.290 nan 0.000 0.546 68 G N -2.668 106.156 108.800 0.041 0.000 2.491 68 G HA2 0.515 4.471 3.960 -0.006 0.000 0.183 68 G HA3 0.515 4.471 3.960 -0.006 0.000 0.183 68 G C -0.578 174.338 174.900 0.027 0.000 1.221 68 G CA 0.664 45.785 45.100 0.036 0.000 0.996 68 G HN 1.863 nan 8.290 nan 0.000 0.474 69 V N 2.246 122.171 119.914 0.018 0.000 2.479 69 V HA 0.200 4.317 4.120 -0.006 0.000 0.281 69 V C 1.858 177.950 176.094 -0.002 0.000 1.031 69 V CA 0.210 62.514 62.300 0.006 0.000 1.038 69 V CB 0.779 32.603 31.823 0.002 0.000 0.981 69 V HN 0.593 nan 8.190 nan 0.000 0.478 70 I N 3.576 124.134 120.570 -0.021 0.000 2.142 70 I HA -0.220 3.946 4.170 -0.006 0.000 0.240 70 I C 2.714 178.809 176.117 -0.036 0.000 1.078 70 I CA 2.074 63.344 61.300 -0.050 0.000 1.343 70 I CB -0.309 37.638 38.000 -0.089 0.000 1.046 70 I HN 0.922 nan 8.210 nan 0.000 0.405 71 T N 0.400 114.939 114.554 -0.026 0.000 2.699 71 T HA -0.260 4.086 4.350 -0.006 0.000 0.268 71 T C 1.889 176.590 174.700 0.001 0.000 1.036 71 T CA 1.901 63.994 62.100 -0.013 0.000 1.147 71 T CB -0.203 68.658 68.868 -0.011 0.000 0.862 71 T HN 0.418 nan 8.240 nan 0.000 0.446 72 A N 0.783 123.602 122.820 -0.003 0.000 1.873 72 A HA 0.237 4.553 4.320 -0.006 0.000 0.215 72 A C 2.776 180.380 177.584 0.034 0.000 1.186 72 A CA 1.846 53.884 52.037 0.002 0.000 0.616 72 A CB -1.566 17.428 19.000 -0.011 0.000 0.823 72 A HN 0.653 nan 8.150 nan 0.000 0.442 73 G N -0.985 107.841 108.800 0.043 0.000 2.432 73 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.219 73 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.219 73 G C 1.423 176.410 174.900 0.144 0.000 1.135 73 G CA 1.261 46.415 45.100 0.091 0.000 0.767 73 G HN 0.336 nan 8.290 nan 0.000 0.550 74 M N 2.059 121.721 119.600 0.105 0.000 2.296 74 M HA -0.041 4.435 4.480 -0.006 0.000 0.265 74 M C 2.882 179.290 176.300 0.180 0.000 1.064 74 M CA 1.396 56.795 55.300 0.165 0.000 1.109 74 M CB -1.082 31.561 32.600 0.072 0.000 1.396 74 M HN 0.425 nan 8.290 nan 0.000 0.430 75 S N 0.501 116.264 115.700 0.104 0.000 2.382 75 S HA -0.097 4.369 4.470 -0.006 0.000 0.228 75 S C 1.973 176.627 174.600 0.089 0.000 1.027 75 S CA 1.027 59.272 58.200 0.075 0.000 0.991 75 S CB -0.824 62.396 63.200 0.033 0.000 0.823 75 S HN 0.503 nan 8.310 nan 0.000 0.469 76 I N 0.008 120.644 120.570 0.110 0.000 2.202 76 I HA -0.101 4.066 4.170 -0.006 0.000 0.242 76 I C 2.565 178.760 176.117 0.130 0.000 1.091 76 I CA 1.690 63.051 61.300 0.102 0.000 1.368 76 I CB -0.584 37.480 38.000 0.106 0.000 1.058 76 I HN 0.270 nan 8.210 nan 0.000 0.410 77 Y N 2.248 122.599 120.300 0.086 0.000 2.128 77 Y HA -0.328 4.218 4.550 -0.006 0.000 0.284 77 Y C 2.165 178.120 175.900 0.091 0.000 1.154 77 Y CA 1.927 60.086 58.100 0.098 0.000 1.149 77 Y CB -0.323 38.275 38.460 0.230 0.000 0.976 77 Y HN 0.193 nan 8.280 nan 0.000 0.505 78 D N -1.091 119.388 120.400 0.132 0.000 2.178 78 D HA -0.124 4.512 4.640 -0.006 0.000 0.202 78 D C 2.103 178.416 176.300 0.021 0.000 0.974 78 D CA 1.700 55.730 54.000 0.051 0.000 0.841 78 D CB -0.326 40.559 40.800 0.142 0.000 0.953 78 D HN 0.385 nan 8.370 nan 0.000 0.478 79 T N 0.701 115.267 114.554 0.020 0.000 2.777 79 T HA -0.065 4.281 4.350 -0.006 0.000 0.266 79 T C 2.138 176.849 174.700 0.018 0.000 1.040 79 T CA 0.754 62.868 62.100 0.023 0.000 1.141 79 T CB -0.084 68.787 68.868 0.005 0.000 0.868 79 T HN 0.142 nan 8.240 nan 0.000 0.444 80 M N 0.995 120.564 119.600 -0.052 0.000 2.106 80 M HA -0.166 4.310 4.480 -0.006 0.000 0.259 80 M C 2.575 178.811 176.300 -0.107 0.000 1.068 80 M CA 1.450 56.695 55.300 -0.091 0.000 1.100 80 M CB -0.473 32.037 32.600 -0.150 0.000 1.351 80 M HN 0.144 nan 8.290 nan 0.000 0.404 81 Q N -0.252 119.443 119.800 -0.175 0.000 2.046 81 Q HA -0.102 4.234 4.340 -0.006 0.000 0.200 81 Q C 1.945 177.915 176.000 -0.051 0.000 0.975 81 Q CA 1.570 57.283 55.803 -0.149 0.000 0.836 81 Q CB -0.935 27.672 28.738 -0.218 0.000 0.896 81 Q HN 0.463 nan 8.270 nan 0.000 0.428 82 F N 2.273 122.163 119.950 -0.101 0.000 2.010 82 F HA -0.117 4.408 4.527 -0.004 0.000 0.296 82 F C 1.316 177.082 175.800 -0.056 0.000 1.146 82 F CA 0.494 58.456 58.000 -0.063 0.000 1.181 82 F CB -0.496 38.477 39.000 -0.045 0.000 0.965 82 F HN 0.074 nan 8.300 nan 0.000 0.480 83 I N 0.348 121.113 120.570 0.325 0.000 3.055 83 I HA -0.184 3.982 4.170 -0.006 0.000 0.308 83 I C 0.931 177.066 176.117 0.029 0.000 1.224 83 I CA -0.143 61.272 61.300 0.192 0.000 1.443 83 I CB 0.440 38.497 38.000 0.094 0.000 1.318 83 I HN 0.188 nan 8.210 nan 0.000 0.577 84 K N 4.180 124.585 120.400 0.007 0.000 2.103 84 K HA 0.096 4.413 4.320 -0.006 0.000 0.204 84 K C -1.711 174.860 176.600 -0.049 0.000 1.052 84 K CA 0.472 56.732 56.287 -0.044 0.000 0.945 84 K CB -1.673 30.803 32.500 -0.040 0.000 0.722 84 K HN 0.653 nan 8.250 nan 0.000 0.443 85 P HA 0.037 nan 4.420 nan 0.000 0.271 85 P C -0.848 176.404 177.300 -0.079 0.000 1.216 85 P CA 0.067 63.127 63.100 -0.066 0.000 0.776 85 P CB 0.662 32.316 31.700 -0.077 0.000 0.881 86 D N 1.252 121.599 120.400 -0.088 0.000 2.424 86 D HA 0.101 4.737 4.640 -0.006 0.000 0.244 86 D C -0.072 176.152 176.300 -0.128 0.000 1.134 86 D CA 0.217 54.163 54.000 -0.090 0.000 0.881 86 D CB 0.487 41.242 40.800 -0.073 0.000 1.191 86 D HN 0.010 nan 8.370 nan 0.000 0.445 87 V N 2.499 122.346 119.914 -0.111 0.000 2.304 87 V HA 0.125 4.242 4.120 -0.006 0.000 0.269 87 V C 0.565 176.597 176.094 -0.103 0.000 1.036 87 V CA -0.621 61.602 62.300 -0.128 0.000 0.840 87 V CB 1.076 32.840 31.823 -0.099 0.000 1.036 87 V HN 0.471 nan 8.190 nan 0.000 0.466 88 S N 4.634 120.266 115.700 -0.112 0.000 2.528 88 S HA 0.406 4.872 4.470 -0.006 0.000 0.277 88 S C 0.410 175.015 174.600 0.008 0.000 1.297 88 S CA -0.402 57.803 58.200 0.009 0.000 1.052 88 S CB 0.507 63.809 63.200 0.171 0.000 0.917 88 S HN 0.924 nan 8.310 nan 0.000 0.492 89 T N 3.629 118.184 114.554 0.000 0.000 2.829 89 T HA 0.687 5.034 4.350 -0.006 0.000 0.282 89 T C -0.236 174.471 174.700 0.012 0.000 0.990 89 T CA -0.763 61.321 62.100 -0.027 0.000 1.028 89 T CB 0.506 69.340 68.868 -0.057 0.000 0.951 89 T HN 0.549 nan 8.240 nan 0.000 0.460 90 I N 2.062 122.582 120.570 -0.083 0.000 2.499 90 I HA 0.377 4.543 4.170 -0.006 0.000 0.288 90 I C -0.263 175.832 176.117 -0.038 0.000 1.048 90 I CA -0.995 60.243 61.300 -0.104 0.000 1.062 90 I CB 1.978 39.673 38.000 -0.509 0.000 1.238 90 I HN 0.797 nan 8.210 nan 0.000 0.426 91 C N 8.936 128.265 119.300 0.049 0.000 2.319 91 C HA 0.807 5.263 4.460 -0.006 0.000 0.335 91 C C 0.032 175.098 174.990 0.126 0.000 1.274 91 C CA -0.467 58.604 59.018 0.087 0.000 1.806 91 C CB 0.008 27.789 27.740 0.068 0.000 2.329 91 C HN 0.816 nan 8.230 nan 0.000 0.524 92 M N 6.067 125.764 119.600 0.162 0.000 2.393 92 M HA 0.692 5.168 4.480 -0.006 0.000 0.299 92 M C 0.534 176.911 176.300 0.128 0.000 1.103 92 M CA 0.387 55.785 55.300 0.165 0.000 0.910 92 M CB 1.690 34.432 32.600 0.235 0.000 1.659 92 M HN 1.116 nan 8.290 nan 0.000 0.445 93 G N 2.486 111.346 108.800 0.100 0.000 4.766 93 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.314 93 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.314 93 G C -0.312 174.634 174.900 0.076 0.000 1.427 93 G CA 0.799 45.948 45.100 0.081 0.000 1.024 93 G HN 1.292 nan 8.290 nan 0.000 0.754 94 Q N -1.071 118.776 119.800 0.077 0.000 2.575 94 Q HA 0.717 5.054 4.340 -0.006 0.000 0.290 94 Q C -1.063 174.972 176.000 0.059 0.000 0.963 94 Q CA -0.414 55.431 55.803 0.069 0.000 0.783 94 Q CB 1.790 30.570 28.738 0.070 0.000 1.467 94 Q HN 2.093 nan 8.270 nan 0.000 0.402 95 A N 0.605 123.449 122.820 0.040 0.000 2.745 95 A HA 0.777 5.093 4.320 -0.006 0.000 0.301 95 A C -1.129 176.444 177.584 -0.018 0.000 1.188 95 A CA 0.018 52.068 52.037 0.021 0.000 0.746 95 A CB 0.834 19.846 19.000 0.020 0.000 1.207 95 A HN 0.882 nan 8.150 nan 0.000 0.432 96 A N 1.557 124.353 122.820 -0.039 0.000 2.337 96 A HA 0.876 5.192 4.320 -0.006 0.000 0.329 96 A C 0.968 178.452 177.584 -0.166 0.000 1.146 96 A CA 0.382 52.341 52.037 -0.130 0.000 0.800 96 A CB 0.354 19.277 19.000 -0.128 0.000 1.220 96 A HN 2.035 nan 8.150 nan 0.000 0.472 97 S N 0.315 115.828 115.700 -0.311 0.000 4.138 97 S HA -0.368 4.099 4.470 -0.006 0.000 0.574 97 S C 1.494 176.077 174.600 -0.029 0.000 1.895 97 S CA 1.976 60.015 58.200 -0.269 0.000 4.239 97 S CB -1.322 61.713 63.200 -0.274 0.000 0.264 97 S HN 1.608 nan 8.310 nan 0.000 0.489 98 M N 3.119 122.734 119.600 0.024 0.000 2.267 98 M HA 0.059 4.536 4.480 -0.006 0.000 0.263 98 M C 1.918 178.294 176.300 0.128 0.000 1.063 98 M CA 2.415 57.769 55.300 0.090 0.000 1.090 98 M CB -1.300 31.335 32.600 0.058 0.000 1.392 98 M HN 0.609 nan 8.290 nan 0.000 0.422 99 G N -0.965 107.872 108.800 0.061 0.000 2.402 99 G HA2 -0.071 3.886 3.960 -0.006 0.000 0.216 99 G HA3 -0.071 3.886 3.960 -0.006 0.000 0.216 99 G C 1.540 176.467 174.900 0.045 0.000 1.162 99 G CA 0.844 45.977 45.100 0.055 0.000 0.777 99 G HN 0.643 nan 8.290 nan 0.000 0.539 100 A N 0.343 123.179 122.820 0.027 0.000 1.930 100 A HA 0.113 4.429 4.320 -0.006 0.000 0.217 100 A C 2.121 179.717 177.584 0.020 0.000 1.175 100 A CA 1.453 53.493 52.037 0.006 0.000 0.627 100 A CB -0.515 18.469 19.000 -0.027 0.000 0.815 100 A HN 0.390 nan 8.150 nan 0.000 0.443 101 F N 0.900 120.815 119.950 -0.058 0.000 2.069 101 F HA -0.177 4.346 4.527 -0.006 0.000 0.298 101 F C 1.849 177.609 175.800 -0.067 0.000 1.113 101 F CA 1.902 59.859 58.000 -0.071 0.000 1.214 101 F CB -0.367 38.581 39.000 -0.088 0.000 0.978 101 F HN 0.142 nan 8.300 nan 0.000 0.474 102 L N -0.416 120.743 121.223 -0.106 0.000 2.201 102 L HA -0.176 4.160 4.340 -0.006 0.000 0.212 102 L C 2.379 179.150 176.870 -0.165 0.000 1.105 102 L CA 0.668 55.427 54.840 -0.135 0.000 0.775 102 L CB -0.792 41.300 42.059 0.055 0.000 0.913 102 L HN 0.305 nan 8.230 nan 0.000 0.440 103 L N -0.375 120.778 121.223 -0.117 0.000 1.994 103 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 103 L C 2.519 179.294 176.870 -0.158 0.000 1.071 103 L CA 2.153 56.934 54.840 -0.098 0.000 0.745 103 L CB -0.802 41.228 42.059 -0.049 0.000 0.892 103 L HN 0.072 nan 8.230 nan 0.000 0.431 104 T N -1.050 113.382 114.554 -0.203 0.000 3.051 104 T HA -0.041 4.305 4.350 -0.006 0.000 0.269 104 T C 1.557 176.019 174.700 -0.397 0.000 1.127 104 T CA 0.923 62.899 62.100 -0.206 0.000 1.107 104 T CB -0.265 68.530 68.868 -0.122 0.000 0.898 104 T HN 0.511 nan 8.240 nan 0.000 0.517 105 A N 0.261 122.732 122.820 -0.582 0.000 2.208 105 A HA 0.499 4.815 4.320 -0.006 0.000 0.209 105 A C 1.415 178.817 177.584 -0.303 0.000 1.161 105 A CA 0.368 51.952 52.037 -0.754 0.000 0.782 105 A CB -0.637 18.069 19.000 -0.491 0.000 0.816 105 A HN 0.544 nan 8.150 nan 0.000 0.477 106 G N -0.720 107.965 108.800 -0.191 0.000 2.699 106 G HA2 0.423 4.380 3.960 -0.006 0.000 0.246 106 G HA3 0.423 4.380 3.960 -0.006 0.000 0.246 106 G C 0.425 175.289 174.900 -0.060 0.000 1.219 106 G CA 0.068 45.102 45.100 -0.110 0.000 0.866 106 G HN 0.862 nan 8.290 nan 0.000 0.572 107 A N 0.364 123.151 122.820 -0.054 0.000 2.524 107 A HA 0.409 4.725 4.320 -0.006 0.000 0.250 107 A C 0.823 178.382 177.584 -0.041 0.000 1.078 107 A CA -0.093 51.922 52.037 -0.037 0.000 0.761 107 A CB 0.075 19.048 19.000 -0.044 0.000 1.012 107 A HN 0.759 nan 8.150 nan 0.000 0.500 108 K N 2.358 122.744 120.400 -0.024 0.000 2.504 108 K HA 0.257 4.573 4.320 -0.006 0.000 0.278 108 K C 1.300 177.864 176.600 -0.059 0.000 1.025 108 K CA 1.707 57.970 56.287 -0.040 0.000 1.093 108 K CB -0.307 32.172 32.500 -0.035 0.000 0.873 108 K HN 1.773 nan 8.250 nan 0.000 0.483 109 G N 3.844 112.587 108.800 -0.095 0.000 2.241 109 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.244 109 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.244 109 G C 0.317 175.133 174.900 -0.140 0.000 0.998 109 G CA 0.459 45.502 45.100 -0.095 0.000 0.621 109 G HN 0.597 nan 8.290 nan 0.000 0.519 110 K N 0.457 120.766 120.400 -0.153 0.000 2.726 110 K HA 0.335 4.652 4.320 -0.006 0.000 0.209 110 K C 0.433 176.851 176.600 -0.303 0.000 1.082 110 K CA -0.297 55.919 56.287 -0.119 0.000 1.081 110 K CB 0.586 33.108 32.500 0.036 0.000 0.830 110 K HN 0.278 nan 8.250 nan 0.000 0.470 111 R N 0.489 120.607 120.500 -0.636 0.000 2.437 111 R HA 0.487 4.823 4.340 -0.006 0.000 0.310 111 R C -0.944 174.841 176.300 -0.858 0.000 0.955 111 R CA -0.507 55.291 56.100 -0.505 0.000 0.851 111 R CB 0.982 31.125 30.300 -0.263 0.000 1.161 111 R HN -0.075 nan 8.270 nan 0.000 0.446 112 F N 0.257 120.182 119.950 -0.042 0.000 2.629 112 F HA 0.557 5.081 4.527 -0.006 0.000 0.316 112 F C -0.240 175.544 175.800 -0.026 0.000 1.081 112 F CA -0.859 57.122 58.000 -0.033 0.000 0.954 112 F CB 1.749 40.720 39.000 -0.048 0.000 1.337 112 F HN 0.328 nan 8.300 nan 0.000 0.474 113 C N 2.138 121.571 119.300 0.221 0.000 2.634 113 C HA 0.655 5.112 4.460 -0.006 0.000 0.313 113 C C -0.732 174.339 174.990 0.135 0.000 1.198 113 C CA -0.752 58.347 59.018 0.135 0.000 1.605 113 C CB 1.621 29.417 27.740 0.093 0.000 2.196 113 C HN 0.484 nan 8.230 nan 0.000 0.486 114 L N 3.576 124.862 121.223 0.106 0.000 2.421 114 L HA 0.323 4.659 4.340 -0.006 0.000 0.263 114 L C -1.192 175.725 176.870 0.078 0.000 1.122 114 L CA -1.672 53.222 54.840 0.090 0.000 0.804 114 L CB 0.647 42.763 42.059 0.095 0.000 1.150 114 L HN 0.426 nan 8.230 nan 0.000 0.457 115 P HA -0.174 nan 4.420 nan 0.000 0.218 115 P C 0.178 177.508 177.300 0.050 0.000 1.154 115 P CA 1.643 64.776 63.100 0.056 0.000 0.872 115 P CB 0.259 31.986 31.700 0.046 0.000 0.790 116 N N -2.057 116.673 118.700 0.050 0.000 2.273 116 N HA 0.112 4.848 4.740 -0.006 0.000 0.231 116 N C -0.545 174.996 175.510 0.051 0.000 1.134 116 N CA -0.063 53.013 53.050 0.044 0.000 0.856 116 N CB 0.113 38.621 38.487 0.035 0.000 1.068 116 N HN -0.017 nan 8.380 nan 0.000 0.510 117 S N 1.052 116.788 115.700 0.061 0.000 2.580 117 S HA 0.384 4.851 4.470 -0.006 0.000 0.274 117 S C 0.206 174.844 174.600 0.063 0.000 1.329 117 S CA -0.426 57.815 58.200 0.067 0.000 1.036 117 S CB 0.913 64.159 63.200 0.077 0.000 0.919 117 S HN 0.153 nan 8.310 nan 0.000 0.515 118 R N 1.274 121.816 120.500 0.070 0.000 2.621 118 R HA 0.648 4.985 4.340 -0.006 0.000 0.292 118 R C -1.105 175.248 176.300 0.088 0.000 0.969 118 R CA -0.686 55.466 56.100 0.086 0.000 0.887 118 R CB 1.019 31.378 30.300 0.099 0.000 1.180 118 R HN 0.412 nan 8.270 nan 0.000 0.450 119 V N 3.097 123.057 119.914 0.077 0.000 2.919 119 V HA 0.629 4.746 4.120 -0.006 0.000 0.316 119 V C 0.087 176.167 176.094 -0.024 0.000 1.077 119 V CA -0.842 61.468 62.300 0.018 0.000 0.977 119 V CB 2.252 34.065 31.823 -0.017 0.000 1.039 119 V HN 0.640 nan 8.190 nan 0.000 0.441 120 M N 5.274 124.784 119.600 -0.150 0.000 2.322 120 M HA 0.583 5.059 4.480 -0.006 0.000 0.285 120 M C -2.036 174.054 176.300 -0.351 0.000 1.119 120 M CA -0.403 54.678 55.300 -0.365 0.000 0.953 120 M CB 2.032 34.238 32.600 -0.657 0.000 1.701 120 M HN 0.791 nan 8.290 nan 0.000 0.479 121 I N 1.819 122.190 120.570 -0.332 0.000 2.693 121 I HA 0.802 4.968 4.170 -0.006 0.000 0.303 121 I C -1.164 174.868 176.117 -0.142 0.000 1.025 121 I CA -0.496 60.670 61.300 -0.224 0.000 1.086 121 I CB 2.376 40.294 38.000 -0.138 0.000 1.268 121 I HN 0.950 nan 8.210 nan 0.000 0.440 122 H N 1.926 120.926 119.070 -0.116 0.000 2.950 122 H HA 0.321 4.873 4.556 -0.006 0.000 0.307 122 H C -1.754 173.529 175.328 -0.074 0.000 1.403 122 H CA -1.220 54.768 56.048 -0.101 0.000 1.145 122 H CB 1.223 30.914 29.762 -0.118 0.000 1.844 122 H HN 0.811 nan 8.280 nan 0.000 0.515 123 Q N 0.519 120.307 119.800 -0.021 0.000 2.471 123 Q HA 0.433 4.770 4.340 -0.006 0.000 0.223 123 Q C -2.520 173.343 176.000 -0.228 0.000 1.045 123 Q CA -1.779 53.967 55.803 -0.095 0.000 0.956 123 Q CB 0.286 28.967 28.738 -0.095 0.000 1.249 123 Q HN 0.330 nan 8.270 nan 0.000 0.549 124 P HA 0.049 nan 4.420 nan 0.000 0.269 124 P C -1.105 176.089 177.300 -0.175 0.000 1.209 124 P CA 0.234 63.247 63.100 -0.145 0.000 0.776 124 P CB 0.435 32.073 31.700 -0.103 0.000 0.876 125 L N 1.907 123.040 121.223 -0.149 0.000 2.334 125 L HA 0.835 5.172 4.340 -0.006 0.000 0.276 125 L C 0.839 177.676 176.870 -0.056 0.000 1.014 125 L CA -0.041 54.729 54.840 -0.117 0.000 0.815 125 L CB 1.996 43.984 42.059 -0.119 0.000 1.268 125 L HN 0.534 nan 8.230 nan 0.000 0.428 126 G N 0.600 109.380 108.800 -0.034 0.000 2.619 126 G HA2 0.779 4.736 3.960 -0.006 0.000 0.305 126 G HA3 0.779 4.736 3.960 -0.006 0.000 0.305 126 G C -1.376 173.533 174.900 0.016 0.000 1.330 126 G CA -0.152 44.947 45.100 -0.003 0.000 0.789 126 G HN 0.876 nan 8.290 nan 0.000 0.487 127 G N -2.086 106.742 108.800 0.048 0.000 2.519 127 G HA2 0.628 4.584 3.960 -0.006 0.000 0.292 127 G HA3 0.628 4.584 3.960 -0.006 0.000 0.292 127 G C -2.431 172.554 174.900 0.141 0.000 1.507 127 G CA -0.358 44.783 45.100 0.068 0.000 0.806 127 G HN 1.377 nan 8.290 nan 0.000 0.523 128 Y N -0.260 120.014 120.300 -0.044 0.000 2.638 128 Y HA 0.723 5.270 4.550 -0.006 0.000 0.335 128 Y C -1.351 174.512 175.900 -0.062 0.000 1.155 128 Y CA -0.787 57.265 58.100 -0.079 0.000 1.046 128 Y CB 2.278 40.688 38.460 -0.084 0.000 1.303 128 Y HN 0.561 nan 8.280 nan 0.000 0.460 129 Q N 1.882 121.160 119.800 -0.870 0.000 2.315 129 Q HA 0.697 5.034 4.340 -0.006 0.000 0.273 129 Q C -0.699 174.809 176.000 -0.820 0.000 1.053 129 Q CA -0.199 55.272 55.803 -0.554 0.000 0.817 129 Q CB 2.366 30.890 28.738 -0.358 0.000 1.326 129 Q HN 1.104 nan 8.270 nan 0.000 0.423 130 G N 1.157 109.783 108.800 -0.289 0.000 2.350 130 G HA2 -0.013 3.944 3.960 -0.006 0.000 0.276 130 G HA3 -0.013 3.944 3.960 -0.006 0.000 0.276 130 G C -1.406 173.538 174.900 0.075 0.000 1.313 130 G CA -0.917 44.127 45.100 -0.094 0.000 0.903 130 G HN 0.388 nan 8.290 nan 0.000 0.490 131 Q N -0.034 119.839 119.800 0.121 0.000 2.373 131 Q HA 0.473 4.810 4.340 -0.006 0.000 0.255 131 Q C 1.672 177.745 176.000 0.121 0.000 0.980 131 Q CA 0.164 56.025 55.803 0.096 0.000 0.882 131 Q CB 1.559 30.344 28.738 0.079 0.000 1.249 131 Q HN 0.979 nan 8.270 nan 0.000 0.438 132 A N 2.400 125.266 122.820 0.078 0.000 1.927 132 A HA -0.232 4.084 4.320 -0.006 0.000 0.220 132 A C 2.006 179.624 177.584 0.056 0.000 1.185 132 A CA 2.405 54.482 52.037 0.066 0.000 0.639 132 A CB -0.758 18.266 19.000 0.041 0.000 0.820 132 A HN 0.850 nan 8.150 nan 0.000 0.451 133 T N 0.033 114.617 114.554 0.049 0.000 2.759 133 T HA -0.130 4.216 4.350 -0.006 0.000 0.269 133 T C 1.456 176.174 174.700 0.030 0.000 1.042 133 T CA 1.564 63.683 62.100 0.032 0.000 1.140 133 T CB -0.364 68.522 68.868 0.029 0.000 0.864 133 T HN 0.514 nan 8.240 nan 0.000 0.455 134 D N 0.715 121.159 120.400 0.073 0.000 2.137 134 D HA 0.085 4.721 4.640 -0.006 0.000 0.202 134 D C 2.149 178.416 176.300 -0.055 0.000 0.970 134 D CA 0.529 54.570 54.000 0.068 0.000 0.837 134 D CB -0.273 40.655 40.800 0.214 0.000 0.981 134 D HN 0.344 nan 8.370 nan 0.000 0.475 135 I N 1.323 121.920 120.570 0.045 0.000 2.194 135 I HA -0.257 3.910 4.170 -0.006 0.000 0.246 135 I C 2.518 178.618 176.117 -0.029 0.000 1.093 135 I CA 1.207 62.530 61.300 0.039 0.000 1.355 135 I CB -0.156 37.930 38.000 0.143 0.000 1.046 135 I HN 0.028 nan 8.210 nan 0.000 0.413 136 E N 1.302 121.491 120.200 -0.018 0.000 2.077 136 E HA -0.222 4.125 4.350 -0.006 0.000 0.193 136 E C 2.339 178.889 176.600 -0.083 0.000 0.989 136 E CA 1.314 57.692 56.400 -0.037 0.000 0.800 136 E CB -0.017 29.669 29.700 -0.024 0.000 0.746 136 E HN 0.475 nan 8.360 nan 0.000 0.452 137 I N 0.686 121.185 120.570 -0.118 0.000 2.226 137 I HA -0.288 3.879 4.170 -0.006 0.000 0.245 137 I C 2.468 178.384 176.117 -0.335 0.000 1.100 137 I CA 1.128 62.303 61.300 -0.207 0.000 1.374 137 I CB -0.343 37.518 38.000 -0.232 0.000 1.057 137 I HN 0.220 nan 8.210 nan 0.000 0.413 138 H N 0.174 119.069 119.070 -0.291 0.000 2.395 138 H HA 0.028 4.581 4.556 -0.006 0.000 0.299 138 H C 2.333 177.555 175.328 -0.177 0.000 1.070 138 H CA 1.387 57.250 56.048 -0.307 0.000 1.356 138 H CB 0.055 29.442 29.762 -0.626 0.000 1.401 138 H HN 0.359 nan 8.280 nan 0.000 0.524 139 A N 1.312 124.097 122.820 -0.060 0.000 1.898 139 A HA -0.162 4.154 4.320 -0.006 0.000 0.216 139 A C 2.442 179.994 177.584 -0.055 0.000 1.181 139 A CA 1.329 53.346 52.037 -0.034 0.000 0.620 139 A CB -0.493 18.496 19.000 -0.018 0.000 0.819 139 A HN 0.284 nan 8.150 nan 0.000 0.442 140 R N -0.290 120.164 120.500 -0.076 0.000 2.127 140 R HA -0.221 4.115 4.340 -0.006 0.000 0.238 140 R C 2.034 178.285 176.300 -0.082 0.000 1.134 140 R CA 1.977 58.033 56.100 -0.074 0.000 0.975 140 R CB -0.171 30.080 30.300 -0.082 0.000 0.865 140 R HN 0.569 nan 8.270 nan 0.000 0.447 141 E N 0.653 120.787 120.200 -0.109 0.000 2.076 141 E HA -0.124 4.222 4.350 -0.006 0.000 0.190 141 E C 1.816 178.373 176.600 -0.071 0.000 0.979 141 E CA 1.129 57.468 56.400 -0.103 0.000 0.807 141 E CB -0.263 29.347 29.700 -0.151 0.000 0.761 141 E HN 0.462 nan 8.360 nan 0.000 0.454 142 I N 0.104 120.641 120.570 -0.056 0.000 2.493 142 I HA -0.193 3.973 4.170 -0.006 0.000 0.254 142 I C 1.739 177.825 176.117 -0.051 0.000 1.160 142 I CA 0.769 62.041 61.300 -0.045 0.000 1.445 142 I CB 0.075 38.058 38.000 -0.029 0.000 1.086 142 I HN 0.217 nan 8.210 nan 0.000 0.433 143 L N 0.409 121.603 121.223 -0.048 0.000 2.093 143 L HA -0.206 4.130 4.340 -0.006 0.000 0.208 143 L C 2.496 179.338 176.870 -0.047 0.000 1.085 143 L CA 1.311 56.124 54.840 -0.045 0.000 0.755 143 L CB -0.502 41.534 42.059 -0.039 0.000 0.904 143 L HN 0.162 nan 8.230 nan 0.000 0.435 144 K N -0.422 119.947 120.400 -0.051 0.000 2.057 144 K HA -0.111 4.205 4.320 -0.006 0.000 0.206 144 K C 2.033 178.600 176.600 -0.054 0.000 1.050 144 K CA 1.047 57.305 56.287 -0.048 0.000 0.935 144 K CB -0.166 32.304 32.500 -0.050 0.000 0.715 144 K HN 0.075 nan 8.250 nan 0.000 0.439 145 V N 2.139 122.015 119.914 -0.063 0.000 2.407 145 V HA -0.269 3.847 4.120 -0.006 0.000 0.248 145 V C 2.358 178.396 176.094 -0.093 0.000 1.055 145 V CA 1.668 63.920 62.300 -0.079 0.000 1.049 145 V CB -0.427 31.347 31.823 -0.082 0.000 0.662 145 V HN 0.346 nan 8.190 nan 0.000 0.455 146 K N 0.362 120.715 120.400 -0.079 0.000 2.032 146 K HA -0.173 4.144 4.320 -0.006 0.000 0.209 146 K C 2.170 178.732 176.600 -0.064 0.000 1.048 146 K CA 1.818 58.059 56.287 -0.077 0.000 0.927 146 K CB -0.620 31.843 32.500 -0.061 0.000 0.712 146 K HN 0.483 nan 8.250 nan 0.000 0.441 147 G N 1.049 109.820 108.800 -0.049 0.000 2.421 147 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.216 147 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.216 147 G C 1.594 176.473 174.900 -0.034 0.000 1.171 147 G CA 0.892 45.972 45.100 -0.033 0.000 0.775 147 G HN 0.260 nan 8.290 nan 0.000 0.543 148 R N -0.173 120.298 120.500 -0.048 0.000 2.096 148 R HA -0.035 4.301 4.340 -0.006 0.000 0.240 148 R C 2.598 178.853 176.300 -0.074 0.000 1.139 148 R CA 1.501 57.572 56.100 -0.048 0.000 0.952 148 R CB -0.471 29.793 30.300 -0.060 0.000 0.854 148 R HN 0.258 nan 8.270 nan 0.000 0.436 149 M N 0.592 120.113 119.600 -0.132 0.000 2.117 149 M HA -0.097 4.380 4.480 -0.006 0.000 0.262 149 M C 1.652 177.911 176.300 -0.069 0.000 1.065 149 M CA 1.493 56.667 55.300 -0.211 0.000 1.114 149 M CB -1.282 31.152 32.600 -0.275 0.000 1.361 149 M HN 0.137 nan 8.290 nan 0.000 0.408 150 N N 0.647 119.329 118.700 -0.029 0.000 2.166 150 N HA -0.146 4.591 4.740 -0.006 0.000 0.186 150 N C 1.622 177.162 175.510 0.050 0.000 1.019 150 N CA 1.154 54.217 53.050 0.022 0.000 0.856 150 N CB -0.214 38.280 38.487 0.011 0.000 0.993 150 N HN 0.531 nan 8.380 nan 0.000 0.426 151 E N 0.546 120.768 120.200 0.036 0.000 2.047 151 E HA -0.069 4.277 4.350 -0.006 0.000 0.191 151 E C 2.035 178.693 176.600 0.096 0.000 0.987 151 E CA 0.694 57.124 56.400 0.050 0.000 0.799 151 E CB -0.140 29.579 29.700 0.032 0.000 0.752 151 E HN 0.304 nan 8.360 nan 0.000 0.449 152 L N 0.253 121.559 121.223 0.139 0.000 2.093 152 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 152 L C 2.679 179.751 176.870 0.337 0.000 1.085 152 L CA 0.825 55.821 54.840 0.261 0.000 0.755 152 L CB -0.335 41.904 42.059 0.300 0.000 0.904 152 L HN 0.194 nan 8.230 nan 0.000 0.435 153 M N 0.345 120.134 119.600 0.314 0.000 2.086 153 M HA -0.179 4.298 4.480 -0.006 0.000 0.261 153 M C 2.412 178.823 176.300 0.185 0.000 1.067 153 M CA 2.075 57.541 55.300 0.277 0.000 1.116 153 M CB -0.192 32.559 32.600 0.251 0.000 1.348 153 M HN 0.190 nan 8.290 nan 0.000 0.407 154 A N 0.180 123.075 122.820 0.126 0.000 1.883 154 A HA -0.190 4.127 4.320 -0.006 0.000 0.217 154 A C 2.098 179.707 177.584 0.041 0.000 1.186 154 A CA 1.932 54.008 52.037 0.064 0.000 0.624 154 A CB -1.216 17.807 19.000 0.039 0.000 0.822 154 A HN 0.581 nan 8.150 nan 0.000 0.444 155 L N -1.302 119.949 121.223 0.047 0.000 2.042 155 L HA -0.208 4.128 4.340 -0.006 0.000 0.210 155 L C 2.335 179.137 176.870 -0.114 0.000 1.076 155 L CA 2.317 57.135 54.840 -0.037 0.000 0.749 155 L CB -0.439 41.587 42.059 -0.053 0.000 0.893 155 L HN 0.575 nan 8.230 nan 0.000 0.432 156 H N -2.498 116.586 119.070 0.022 0.000 2.482 156 H HA -0.018 4.535 4.556 -0.005 0.000 0.286 156 H C 2.078 177.398 175.328 -0.013 0.000 1.017 156 H CA 1.458 57.503 56.048 -0.005 0.000 1.322 156 H CB 0.088 29.832 29.762 -0.030 0.000 1.426 156 H HN 0.441 nan 8.280 nan 0.000 0.546 157 T N -4.103 110.515 114.554 0.107 0.000 3.035 157 T HA 0.169 4.516 4.350 -0.006 0.000 0.259 157 T C 1.988 176.668 174.700 -0.034 0.000 1.078 157 T CA 0.658 62.786 62.100 0.047 0.000 1.132 157 T CB 0.072 68.981 68.868 0.068 0.000 0.900 157 T HN 0.471 nan 8.240 nan 0.000 0.480 158 G N 0.841 109.618 108.800 -0.038 0.000 2.176 158 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.253 158 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.253 158 G C 0.099 174.948 174.900 -0.086 0.000 0.979 158 G CA 0.031 45.094 45.100 -0.061 0.000 0.641 158 G HN 0.625 nan 8.290 nan 0.000 0.530 159 Q N 0.836 120.569 119.800 -0.111 0.000 2.471 159 Q HA 0.496 4.833 4.340 -0.006 0.000 0.223 159 Q C 1.002 176.959 176.000 -0.071 0.000 1.045 159 Q CA 0.597 56.310 55.803 -0.149 0.000 0.956 159 Q CB 1.156 29.757 28.738 -0.228 0.000 1.249 159 Q HN 0.826 nan 8.270 nan 0.000 0.549 160 S N -0.042 115.621 115.700 -0.062 0.000 2.610 160 S HA 0.142 4.608 4.470 -0.006 0.000 0.273 160 S C 1.016 175.611 174.600 -0.007 0.000 1.274 160 S CA -0.735 57.447 58.200 -0.029 0.000 1.023 160 S CB 0.789 63.973 63.200 -0.027 0.000 0.962 160 S HN 0.566 nan 8.310 nan 0.000 0.523 161 L N 1.973 123.197 121.223 0.002 0.000 1.990 161 L HA -0.093 4.244 4.340 -0.006 0.000 0.213 161 L C 2.282 179.162 176.870 0.017 0.000 1.072 161 L CA 2.189 57.037 54.840 0.014 0.000 0.755 161 L CB -1.581 40.484 42.059 0.009 0.000 0.889 161 L HN 0.902 nan 8.230 nan 0.000 0.432 162 E N -0.842 119.363 120.200 0.010 0.000 2.130 162 E HA -0.296 4.050 4.350 -0.006 0.000 0.196 162 E C 2.133 178.745 176.600 0.021 0.000 0.998 162 E CA 1.510 57.917 56.400 0.012 0.000 0.806 162 E CB -0.310 29.393 29.700 0.005 0.000 0.738 162 E HN 0.573 nan 8.360 nan 0.000 0.459 163 Q N 0.393 120.204 119.800 0.018 0.000 2.020 163 Q HA -0.131 4.205 4.340 -0.006 0.000 0.202 163 Q C 1.930 177.975 176.000 0.075 0.000 0.982 163 Q CA 1.370 57.192 55.803 0.031 0.000 0.838 163 Q CB -0.176 28.555 28.738 -0.010 0.000 0.899 163 Q HN 0.228 nan 8.270 nan 0.000 0.423 164 I N 0.952 121.569 120.570 0.077 0.000 2.163 164 I HA -0.246 3.921 4.170 -0.006 0.000 0.243 164 I C 2.080 178.248 176.117 0.084 0.000 1.085 164 I CA 1.627 63.000 61.300 0.121 0.000 1.347 164 I CB -1.404 36.661 38.000 0.108 0.000 1.044 164 I HN 0.400 nan 8.210 nan 0.000 0.408 165 E N 0.370 120.601 120.200 0.052 0.000 2.033 165 E HA -0.273 4.073 4.350 -0.006 0.000 0.199 165 E C 2.373 178.994 176.600 0.034 0.000 1.011 165 E CA 1.387 57.806 56.400 0.032 0.000 0.815 165 E CB -0.311 29.401 29.700 0.020 0.000 0.755 165 E HN 0.360 nan 8.360 nan 0.000 0.451 166 R N 0.993 121.516 120.500 0.039 0.000 2.080 166 R HA -0.185 4.152 4.340 -0.006 0.000 0.236 166 R C 1.515 177.843 176.300 0.046 0.000 1.137 166 R CA 1.982 58.104 56.100 0.037 0.000 0.943 166 R CB -0.277 30.047 30.300 0.039 0.000 0.846 166 R HN 0.121 nan 8.270 nan 0.000 0.431 167 D N -0.345 120.099 120.400 0.072 0.000 2.351 167 D HA -0.097 4.539 4.640 -0.006 0.000 0.216 167 D C 1.382 177.704 176.300 0.037 0.000 0.968 167 D CA 1.601 55.645 54.000 0.074 0.000 0.899 167 D CB 0.039 40.928 40.800 0.149 0.000 0.907 167 D HN 0.501 nan 8.370 nan 0.000 0.514 168 T N -3.306 111.270 114.554 0.037 0.000 3.054 168 T HA 0.134 4.481 4.350 -0.006 0.000 0.255 168 T C 1.514 176.222 174.700 0.014 0.000 1.035 168 T CA -0.236 61.878 62.100 0.024 0.000 0.941 168 T CB 0.615 69.504 68.868 0.036 0.000 1.026 168 T HN -0.223 nan 8.240 nan 0.000 0.533 169 E N 2.043 122.248 120.200 0.009 0.000 2.130 169 E HA -0.039 4.307 4.350 -0.006 0.000 0.196 169 E C 0.626 177.221 176.600 -0.009 0.000 0.998 169 E CA 1.185 57.584 56.400 -0.003 0.000 0.806 169 E CB 0.121 29.823 29.700 0.004 0.000 0.738 169 E HN 0.598 nan 8.360 nan 0.000 0.459 170 R N 0.262 120.764 120.500 0.002 0.000 2.771 170 R HA 0.245 4.581 4.340 -0.006 0.000 0.274 170 R C -1.119 175.183 176.300 0.003 0.000 0.987 170 R CA -0.907 55.196 56.100 0.006 0.000 0.908 170 R CB 1.221 31.530 30.300 0.015 0.000 1.213 170 R HN -0.011 nan 8.270 nan 0.000 0.468 171 D N 2.050 122.450 120.400 0.001 0.000 2.586 171 D HA -0.073 4.563 4.640 -0.006 0.000 0.234 171 D C -0.034 176.161 176.300 -0.175 0.000 1.132 171 D CA 0.839 54.773 54.000 -0.109 0.000 0.860 171 D CB 0.648 41.343 40.800 -0.175 0.000 1.159 171 D HN 0.186 nan 8.370 nan 0.000 0.490 172 R N 2.413 122.753 120.500 -0.267 0.000 2.409 172 R HA 0.331 4.668 4.340 -0.006 0.000 0.313 172 R C -1.498 174.624 176.300 -0.297 0.000 0.953 172 R CA -0.552 55.438 56.100 -0.184 0.000 0.849 172 R CB 0.257 30.479 30.300 -0.130 0.000 1.171 172 R HN 0.111 nan 8.270 nan 0.000 0.458 173 F N 4.861 124.774 119.950 -0.061 0.000 2.385 173 F HA 0.481 5.005 4.527 -0.006 0.000 0.336 173 F C -0.313 175.442 175.800 -0.076 0.000 1.100 173 F CA -0.463 57.499 58.000 -0.064 0.000 1.116 173 F CB 1.093 40.072 39.000 -0.036 0.000 1.166 173 F HN 0.257 nan 8.300 nan 0.000 0.511 174 L N 2.105 123.394 121.223 0.109 0.000 2.410 174 L HA 0.439 4.775 4.340 -0.006 0.000 0.270 174 L C -0.084 176.824 176.870 0.063 0.000 0.983 174 L CA -0.565 54.298 54.840 0.038 0.000 0.822 174 L CB 2.044 44.066 42.059 -0.062 0.000 1.285 174 L HN 0.638 nan 8.230 nan 0.000 0.409 175 S N 1.320 117.054 115.700 0.056 0.000 2.624 175 S HA 0.594 5.060 4.470 -0.006 0.000 0.263 175 S C 1.334 175.963 174.600 0.049 0.000 1.287 175 S CA -0.006 58.224 58.200 0.050 0.000 0.990 175 S CB 1.381 64.606 63.200 0.041 0.000 0.950 175 S HN 0.758 nan 8.310 nan 0.000 0.561 176 A N 1.441 124.291 122.820 0.050 0.000 1.892 176 A HA 0.038 4.355 4.320 -0.006 0.000 0.218 176 A C -0.350 177.266 177.584 0.054 0.000 1.188 176 A CA 1.738 53.808 52.037 0.055 0.000 0.631 176 A CB -2.287 16.750 19.000 0.061 0.000 0.822 176 A HN 0.747 nan 8.150 nan 0.000 0.447 177 P HA -0.156 nan 4.420 nan 0.000 0.215 177 P C 1.114 178.448 177.300 0.057 0.000 1.153 177 P CA 1.592 64.722 63.100 0.051 0.000 0.853 177 P CB -0.089 31.637 31.700 0.044 0.000 0.788 178 E N -0.698 119.537 120.200 0.058 0.000 2.150 178 E HA -0.097 4.250 4.350 -0.006 0.000 0.193 178 E C 2.043 178.701 176.600 0.096 0.000 0.985 178 E CA 1.022 57.466 56.400 0.074 0.000 0.814 178 E CB -0.480 29.257 29.700 0.062 0.000 0.752 178 E HN 0.166 nan 8.360 nan 0.000 0.466 179 A N 0.891 123.753 122.820 0.070 0.000 1.969 179 A HA -0.096 4.220 4.320 -0.006 0.000 0.218 179 A C 2.437 180.077 177.584 0.093 0.000 1.169 179 A CA 0.808 52.891 52.037 0.076 0.000 0.635 179 A CB -0.374 18.649 19.000 0.039 0.000 0.810 179 A HN 0.094 nan 8.150 nan 0.000 0.445 180 V N 0.272 120.226 119.914 0.067 0.000 2.307 180 V HA -0.236 3.881 4.120 -0.006 0.000 0.245 180 V C 2.597 178.725 176.094 0.056 0.000 1.045 180 V CA 2.137 64.463 62.300 0.044 0.000 1.024 180 V CB -0.658 31.187 31.823 0.037 0.000 0.651 180 V HN 0.758 nan 8.190 nan 0.000 0.449 181 E N -0.346 119.898 120.200 0.072 0.000 2.110 181 E HA -0.284 4.062 4.350 -0.006 0.000 0.193 181 E C 2.112 178.763 176.600 0.085 0.000 0.988 181 E CA 1.584 58.025 56.400 0.067 0.000 0.804 181 E CB -0.225 29.516 29.700 0.069 0.000 0.745 181 E HN 0.704 nan 8.360 nan 0.000 0.458 182 Y N 0.155 120.460 120.300 0.008 0.000 2.574 182 Y HA -0.018 4.529 4.550 -0.005 0.000 0.294 182 Y C 1.436 177.338 175.900 0.004 0.000 1.142 182 Y CA 1.574 59.679 58.100 0.009 0.000 1.314 182 Y CB 0.011 38.479 38.460 0.013 0.000 0.991 182 Y HN 0.293 nan 8.280 nan 0.000 0.555 183 G N -0.328 108.520 108.800 0.080 0.000 2.159 183 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.256 183 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.256 183 G C 0.976 175.924 174.900 0.080 0.000 0.977 183 G CA 0.471 45.589 45.100 0.029 0.000 0.652 183 G HN 0.453 nan 8.290 nan 0.000 0.531 184 L N -1.073 120.246 121.223 0.159 0.000 2.093 184 L HA 0.310 4.647 4.340 -0.006 0.000 0.208 184 L C 1.489 178.372 176.870 0.023 0.000 1.085 184 L CA 1.402 56.312 54.840 0.117 0.000 0.755 184 L CB 0.024 42.150 42.059 0.113 0.000 0.904 184 L HN 0.288 nan 8.230 nan 0.000 0.435 185 V N -1.430 118.485 119.914 0.003 0.000 3.102 185 V HA 0.164 4.281 4.120 -0.006 0.000 0.312 185 V C -0.158 175.874 176.094 -0.103 0.000 1.135 185 V CA -0.687 61.571 62.300 -0.069 0.000 1.022 185 V CB 2.202 33.992 31.823 -0.054 0.000 1.056 185 V HN 0.061 nan 8.190 nan 0.000 0.436 186 D N 1.147 121.414 120.400 -0.222 0.000 2.183 186 D HA 0.097 4.734 4.640 -0.006 0.000 0.205 186 D C 0.596 176.806 176.300 -0.151 0.000 0.962 186 D CA 1.416 55.285 54.000 -0.218 0.000 0.849 186 D CB 0.737 41.339 40.800 -0.330 0.000 0.978 186 D HN 0.675 nan 8.370 nan 0.000 0.488 187 S N -0.969 114.640 115.700 -0.151 0.000 2.680 187 S HA 0.455 4.921 4.470 -0.006 0.000 0.276 187 S C -1.395 173.312 174.600 0.178 0.000 1.189 187 S CA -0.925 57.301 58.200 0.043 0.000 0.909 187 S CB 1.084 64.356 63.200 0.120 0.000 1.227 187 S HN -0.022 nan 8.310 nan 0.000 0.501 188 I N 1.269 121.970 120.570 0.218 0.000 2.436 188 I HA 0.415 4.581 4.170 -0.006 0.000 0.289 188 I C -0.955 175.270 176.117 0.181 0.000 1.010 188 I CA -0.792 60.628 61.300 0.200 0.000 1.098 188 I CB 1.675 39.744 38.000 0.115 0.000 1.266 188 I HN 0.505 nan 8.210 nan 0.000 0.434 189 L N 5.959 127.259 121.223 0.129 0.000 2.331 189 L HA 0.364 4.701 4.340 -0.006 0.000 0.278 189 L C 0.626 177.521 176.870 0.040 0.000 1.106 189 L CA 0.315 55.151 54.840 -0.007 0.000 0.824 189 L CB 1.163 43.142 42.059 -0.134 0.000 1.142 189 L HN 0.752 nan 8.230 nan 0.000 0.443 190 T N -0.959 113.626 114.554 0.052 0.000 3.313 190 T HA -0.026 4.321 4.350 -0.006 0.000 0.266 190 T C 0.535 175.279 174.700 0.074 0.000 0.987 190 T CA -0.164 61.971 62.100 0.058 0.000 1.086 190 T CB -0.119 68.780 68.868 0.052 0.000 1.159 190 T HN 0.694 nan 8.240 nan 0.000 0.450 191 H N 4.345 123.402 119.070 -0.022 0.000 1.448 191 H HA -0.174 4.378 4.556 -0.006 0.000 0.327 191 H C 0.606 175.924 175.328 -0.017 0.000 0.748 191 H CA 0.467 56.500 56.048 -0.025 0.000 1.109 191 H CB -0.348 29.386 29.762 -0.048 0.000 1.437 191 H HN 0.374 nan 8.280 nan 0.000 0.238 192 R N 2.621 122.991 120.500 -0.217 0.000 2.212 192 R HA 0.114 4.450 4.340 -0.006 0.000 0.095 192 R C 0.795 176.912 176.300 -0.305 0.000 0.528 192 R CA 0.116 56.091 56.100 -0.207 0.000 1.881 192 R CB 0.071 30.310 30.300 -0.102 0.000 0.492 192 R HN 0.730 nan 8.270 nan 0.000 0.693 193 N N 0.000 118.597 118.700 -0.172 0.000 1.763 193 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 193 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 193 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667