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 2qq3_1_B DATA FIRST_RESID 4 DATA SEQUENCE FVSIAARQEG AVGIIELARP DVLNALSRQM VAEIVAAVEA FDRNEKVRVI DATA SEQUENCE VLTGRGRAFA AGADIQEMAK DDPIRLEWLN QFADWDRLSI VKTPMIAAVN DATA SEQUENCE GLALGGGFEL ALSCDLIVAS SAAEFGFPEV NLGVMPGAGG TQRLTKLIGP DATA SEQUENCE KRALEWLWTG ARMSAKEAEQ LGIVNRVVSP ELLMEETMRL AGRLAEQPPL DATA SEQUENCE ALRLIKEAVQ KAVDYPLYEG MQFERKNFYL LFASEDQKEG MAAFLEKRKP DATA SEQUENCE RFQGK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.779 175.800 -0.035 0.000 0.967 4 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 4 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 5 V N -2.498 117.522 119.914 0.178 0.000 3.502 5 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 5 V C 0.491 176.613 176.094 0.047 0.000 1.461 5 V CA 0.802 63.151 62.300 0.082 0.000 1.029 5 V CB 0.837 32.690 31.823 0.049 0.000 0.843 5 V HN 0.591 nan 8.190 nan 0.000 0.438 6 S N 1.181 116.901 115.700 0.033 0.000 2.578 6 S HA 0.572 5.042 4.470 -0.000 0.000 0.228 6 S C 0.391 174.949 174.600 -0.070 0.000 1.022 6 S CA 0.274 58.459 58.200 -0.024 0.000 0.967 6 S CB 0.314 63.489 63.200 -0.041 0.000 0.914 6 S HN 0.764 nan 8.310 nan 0.000 0.515 7 I N -2.175 118.345 120.570 -0.083 0.000 3.191 7 I HA 0.960 5.130 4.170 -0.000 0.000 0.313 7 I C -1.577 174.510 176.117 -0.051 0.000 1.193 7 I CA -1.601 59.617 61.300 -0.137 0.000 0.968 7 I CB 1.979 39.790 38.000 -0.316 0.000 1.262 7 I HN -0.091 nan 8.210 nan 0.000 0.456 8 A N 2.173 124.970 122.820 -0.039 0.000 2.398 8 A HA 0.937 5.257 4.320 -0.000 0.000 0.301 8 A C -0.829 176.783 177.584 0.047 0.000 1.041 8 A CA -0.362 51.697 52.037 0.036 0.000 0.711 8 A CB 1.476 20.497 19.000 0.035 0.000 1.240 8 A HN 1.296 nan 8.150 nan 0.000 0.420 9 A N 2.509 125.394 122.820 0.107 0.000 2.365 9 A HA 0.957 5.277 4.320 -0.000 0.000 0.318 9 A C -0.104 177.611 177.584 0.218 0.000 1.091 9 A CA -0.679 51.461 52.037 0.172 0.000 0.763 9 A CB 1.104 20.173 19.000 0.115 0.000 1.248 9 A HN 1.379 nan 8.150 nan 0.000 0.442 10 R N 0.937 121.611 120.500 0.290 0.000 2.764 10 R HA 0.706 5.046 4.340 -0.000 0.000 0.270 10 R C -1.269 175.153 176.300 0.203 0.000 1.014 10 R CA -0.823 55.408 56.100 0.219 0.000 0.904 10 R CB 1.301 31.668 30.300 0.112 0.000 1.236 10 R HN 0.653 nan 8.270 nan 0.000 0.466 11 Q N 0.798 120.671 119.800 0.122 0.000 2.365 11 Q HA 0.295 4.635 4.340 -0.000 0.000 0.269 11 Q C -1.532 174.464 176.000 -0.007 0.000 1.061 11 Q CA -0.679 55.131 55.803 0.011 0.000 0.816 11 Q CB 2.353 31.133 28.738 0.069 0.000 1.325 11 Q HN 0.708 nan 8.270 nan 0.000 0.446 12 E N 2.730 122.900 120.200 -0.050 0.000 2.373 12 E HA 0.471 4.821 4.350 -0.000 0.000 0.251 12 E C -0.068 176.508 176.600 -0.039 0.000 0.923 12 E CA 0.372 56.754 56.400 -0.030 0.000 0.798 12 E CB 0.659 30.343 29.700 -0.027 0.000 1.303 12 E HN 0.907 nan 8.360 nan 0.000 0.412 13 G N 3.312 112.098 108.800 -0.023 0.000 2.561 13 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.289 13 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.289 13 G C 0.734 175.614 174.900 -0.033 0.000 1.169 13 G CA 0.137 45.224 45.100 -0.021 0.000 0.980 13 G HN 1.058 nan 8.290 nan 0.000 0.550 14 A N -0.585 122.211 122.820 -0.039 0.000 2.415 14 A HA 0.646 4.966 4.320 -0.000 0.000 0.248 14 A C 0.518 178.045 177.584 -0.095 0.000 1.299 14 A CA 1.161 53.169 52.037 -0.049 0.000 0.899 14 A CB 0.055 19.039 19.000 -0.028 0.000 0.997 14 A HN 1.466 nan 8.150 nan 0.000 0.506 15 V N 0.175 120.015 119.914 -0.123 0.000 2.459 15 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 15 V C 0.638 176.533 176.094 -0.331 0.000 1.029 15 V CA -0.358 61.833 62.300 -0.182 0.000 0.874 15 V CB 1.545 33.296 31.823 -0.119 0.000 0.985 15 V HN 0.385 nan 8.190 nan 0.000 0.438 16 G N 5.061 113.516 108.800 -0.575 0.000 2.335 16 G HA2 0.653 4.613 3.960 -0.000 0.000 0.316 16 G HA3 0.653 4.613 3.960 -0.000 0.000 0.316 16 G C -0.773 173.768 174.900 -0.599 0.000 1.129 16 G CA -0.394 43.977 45.100 -1.214 0.000 0.899 16 G HN 0.434 nan 8.290 nan 0.000 0.448 17 I N 2.750 123.163 120.570 -0.261 0.000 2.404 17 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 17 I C -0.218 176.000 176.117 0.168 0.000 0.992 17 I CA -0.939 60.357 61.300 -0.006 0.000 1.149 17 I CB 1.601 39.605 38.000 0.006 0.000 1.315 17 I HN 0.297 nan 8.210 nan 0.000 0.446 18 I N 5.155 125.805 120.570 0.133 0.000 2.410 18 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 18 I C 0.057 176.185 176.117 0.017 0.000 1.009 18 I CA -0.475 60.882 61.300 0.095 0.000 1.111 18 I CB 1.986 40.028 38.000 0.070 0.000 1.262 18 I HN 0.581 nan 8.210 nan 0.000 0.443 19 E N 7.697 127.892 120.200 -0.009 0.000 2.145 19 E HA 0.430 4.780 4.350 -0.000 0.000 0.270 19 E C -1.089 175.460 176.600 -0.086 0.000 0.906 19 E CA -0.722 55.658 56.400 -0.034 0.000 0.761 19 E CB 1.303 31.000 29.700 -0.005 0.000 1.116 19 E HN 0.545 nan 8.360 nan 0.000 0.408 20 L N 3.243 124.385 121.223 -0.135 0.000 2.455 20 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 20 L C 0.379 177.188 176.870 -0.102 0.000 1.174 20 L CA -0.147 54.598 54.840 -0.158 0.000 0.869 20 L CB 0.726 42.646 42.059 -0.233 0.000 1.130 20 L HN 0.635 nan 8.230 nan 0.000 0.474 21 A N 4.551 127.323 122.820 -0.081 0.000 3.218 21 A HA 0.446 4.766 4.320 -0.000 0.000 0.321 21 A C 0.238 177.800 177.584 -0.036 0.000 1.012 21 A CA -0.483 51.527 52.037 -0.046 0.000 0.948 21 A CB -0.085 18.900 19.000 -0.026 0.000 1.050 21 A HN 0.623 nan 8.150 nan 0.000 0.492 22 R N 0.836 121.311 120.500 -0.042 0.000 2.647 22 R HA 0.201 4.541 4.340 -0.000 0.000 0.295 22 R C -2.396 173.889 176.300 -0.025 0.000 1.267 22 R CA -1.438 54.645 56.100 -0.028 0.000 1.386 22 R CB 0.547 30.829 30.300 -0.029 0.000 1.309 22 R HN 0.380 nan 8.270 nan 0.000 0.692 23 P HA -0.192 nan 4.420 nan 0.000 0.219 23 P C 0.654 177.948 177.300 -0.011 0.000 1.146 23 P CA 1.228 64.317 63.100 -0.018 0.000 0.808 23 P CB 0.265 31.956 31.700 -0.014 0.000 0.779 24 D N 0.879 121.274 120.400 -0.008 0.000 2.182 24 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 24 D C 1.406 177.705 176.300 -0.002 0.000 0.986 24 D CA 1.478 55.476 54.000 -0.003 0.000 0.847 24 D CB -0.841 39.958 40.800 -0.002 0.000 0.942 24 D HN 0.251 nan 8.370 nan 0.000 0.467 25 V N -2.665 117.247 119.914 -0.003 0.000 3.006 25 V HA 0.321 4.441 4.120 -0.000 0.000 0.357 25 V C 0.951 177.044 176.094 -0.001 0.000 1.377 25 V CA -0.680 61.620 62.300 0.001 0.000 1.198 25 V CB -0.539 31.287 31.823 0.005 0.000 1.216 25 V HN 0.112 nan 8.190 nan 0.000 0.520 26 L N 0.903 122.121 121.223 -0.008 0.000 3.717 26 L HA -0.267 4.072 4.340 -0.000 0.000 0.414 26 L C 0.684 177.540 176.870 -0.022 0.000 1.228 26 L CA 0.626 55.459 54.840 -0.012 0.000 0.918 26 L CB -2.043 40.013 42.059 -0.004 0.000 1.865 26 L HN 0.779 nan 8.230 nan 0.000 0.922 27 N N -2.410 116.269 118.700 -0.035 0.000 2.721 27 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 27 N C 0.663 176.149 175.510 -0.040 0.000 1.072 27 N CA 1.289 54.303 53.050 -0.060 0.000 0.710 27 N CB -0.745 37.672 38.487 -0.117 0.000 0.993 27 N HN 0.717 nan 8.380 nan 0.000 0.547 28 A N 0.355 123.171 122.820 -0.006 0.000 2.566 28 A HA 0.198 4.518 4.320 -0.000 0.000 0.245 28 A C 0.939 178.540 177.584 0.028 0.000 1.056 28 A CA 0.107 52.159 52.037 0.026 0.000 0.757 28 A CB 0.122 19.142 19.000 0.033 0.000 0.979 28 A HN 0.368 nan 8.150 nan 0.000 0.508 29 L N 4.037 125.300 121.223 0.067 0.000 2.433 29 L HA 0.167 4.507 4.340 -0.000 0.000 0.284 29 L C 0.981 177.908 176.870 0.096 0.000 1.120 29 L CA -0.243 54.645 54.840 0.080 0.000 0.879 29 L CB -0.215 41.949 42.059 0.175 0.000 1.232 29 L HN 0.852 nan 8.230 nan 0.000 0.454 30 S N 2.344 118.072 115.700 0.046 0.000 2.652 30 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 30 S C 1.083 175.705 174.600 0.038 0.000 1.243 30 S CA -0.830 57.397 58.200 0.045 0.000 0.999 30 S CB 1.572 64.784 63.200 0.021 0.000 0.973 30 S HN 0.584 nan 8.310 nan 0.000 0.544 31 R N 0.179 120.700 120.500 0.035 0.000 2.127 31 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 31 R C 2.384 178.677 176.300 -0.012 0.000 1.134 31 R CA 1.593 57.703 56.100 0.016 0.000 0.975 31 R CB -0.419 29.883 30.300 0.002 0.000 0.865 31 R HN 0.767 nan 8.270 nan 0.000 0.447 32 Q N 0.879 120.675 119.800 -0.007 0.000 2.046 32 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 32 Q C 1.972 177.953 176.000 -0.032 0.000 0.975 32 Q CA 1.687 57.485 55.803 -0.010 0.000 0.836 32 Q CB -0.148 28.591 28.738 0.002 0.000 0.896 32 Q HN 0.317 nan 8.270 nan 0.000 0.428 33 M N -0.878 118.696 119.600 -0.044 0.000 2.117 33 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 33 M C 1.730 177.941 176.300 -0.148 0.000 1.065 33 M CA 1.441 56.688 55.300 -0.089 0.000 1.114 33 M CB 0.000 32.554 32.600 -0.077 0.000 1.361 33 M HN 0.189 nan 8.290 nan 0.000 0.408 34 V N 0.907 120.733 119.914 -0.146 0.000 2.332 34 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 34 V C 2.678 178.628 176.094 -0.241 0.000 1.055 34 V CA 1.919 64.057 62.300 -0.270 0.000 1.038 34 V CB -1.514 30.128 31.823 -0.302 0.000 0.651 34 V HN 0.649 nan 8.190 nan 0.000 0.450 35 A N -0.380 122.356 122.820 -0.141 0.000 1.902 35 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 35 A C 2.194 179.733 177.584 -0.075 0.000 1.181 35 A CA 1.971 53.955 52.037 -0.088 0.000 0.623 35 A CB -0.458 18.522 19.000 -0.032 0.000 0.818 35 A HN 0.630 nan 8.150 nan 0.000 0.443 36 E N -0.373 119.771 120.200 -0.095 0.000 2.072 36 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 36 E C 1.914 178.260 176.600 -0.423 0.000 0.985 36 E CA 1.137 57.432 56.400 -0.176 0.000 0.801 36 E CB -0.290 29.260 29.700 -0.250 0.000 0.750 36 E HN 0.703 nan 8.360 nan 0.000 0.452 37 I N 0.775 121.133 120.570 -0.353 0.000 2.163 37 I HA -0.273 3.896 4.170 -0.000 0.000 0.243 37 I C 2.373 178.349 176.117 -0.236 0.000 1.085 37 I CA 0.896 62.000 61.300 -0.327 0.000 1.347 37 I CB -0.305 37.520 38.000 -0.292 0.000 1.044 37 I HN -0.003 nan 8.210 nan 0.000 0.408 38 V N 1.107 120.900 119.914 -0.202 0.000 2.295 38 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 38 V C 2.755 178.808 176.094 -0.070 0.000 1.049 38 V CA 2.000 64.222 62.300 -0.130 0.000 1.024 38 V CB -1.122 30.627 31.823 -0.124 0.000 0.648 38 V HN 0.504 nan 8.190 nan 0.000 0.447 39 A N 0.085 122.883 122.820 -0.038 0.000 1.908 39 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 39 A C 2.430 180.038 177.584 0.041 0.000 1.181 39 A CA 2.317 54.385 52.037 0.051 0.000 0.627 39 A CB -0.825 18.291 19.000 0.193 0.000 0.818 39 A HN 0.585 nan 8.150 nan 0.000 0.445 40 A N -0.681 122.108 122.820 -0.052 0.000 1.873 40 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 40 A C 2.245 179.733 177.584 -0.161 0.000 1.186 40 A CA 1.764 53.702 52.037 -0.165 0.000 0.616 40 A CB -0.953 17.820 19.000 -0.378 0.000 0.823 40 A HN 0.397 nan 8.150 nan 0.000 0.442 41 V N 0.396 120.278 119.914 -0.054 0.000 2.295 41 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 41 V C 2.396 178.528 176.094 0.063 0.000 1.049 41 V CA 2.290 64.624 62.300 0.058 0.000 1.024 41 V CB -0.946 30.894 31.823 0.029 0.000 0.648 41 V HN 0.640 nan 8.190 nan 0.000 0.447 42 E N 0.356 120.567 120.200 0.017 0.000 2.153 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 42 E C 2.303 178.918 176.600 0.026 0.000 0.988 42 E CA 1.288 57.704 56.400 0.027 0.000 0.811 42 E CB -0.314 29.395 29.700 0.014 0.000 0.746 42 E HN 0.622 nan 8.360 nan 0.000 0.466 43 A N 1.007 123.814 122.820 -0.022 0.000 1.873 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 43 A C 1.857 179.451 177.584 0.017 0.000 1.186 43 A CA 1.040 53.045 52.037 -0.054 0.000 0.616 43 A CB -0.594 18.312 19.000 -0.157 0.000 0.823 43 A HN 0.131 nan 8.150 nan 0.000 0.442 44 F N 0.395 120.365 119.950 0.034 0.000 2.186 44 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 44 F C 2.050 177.862 175.800 0.020 0.000 1.090 44 F CA 1.196 59.212 58.000 0.026 0.000 1.307 44 F CB -0.879 38.133 39.000 0.021 0.000 1.019 44 F HN 0.417 nan 8.300 nan 0.000 0.489 45 D N -0.043 120.484 120.400 0.211 0.000 2.104 45 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 45 D C 2.277 178.633 176.300 0.092 0.000 0.994 45 D CA 1.451 55.524 54.000 0.122 0.000 0.830 45 D CB -0.031 40.822 40.800 0.087 0.000 0.959 45 D HN 0.086 nan 8.370 nan 0.000 0.452 46 R N -0.155 120.393 120.500 0.080 0.000 2.120 46 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 46 R C 0.571 176.910 176.300 0.065 0.000 1.123 46 R CA 0.484 56.619 56.100 0.059 0.000 0.975 46 R CB -0.594 29.731 30.300 0.042 0.000 0.866 46 R HN 0.179 nan 8.270 nan 0.000 0.446 47 N N 2.094 120.851 118.700 0.095 0.000 2.416 47 N HA -0.074 4.666 4.740 -0.000 0.000 0.265 47 N C 0.607 176.164 175.510 0.077 0.000 1.195 47 N CA 0.353 53.461 53.050 0.097 0.000 0.943 47 N CB 0.857 39.439 38.487 0.159 0.000 1.115 47 N HN 0.066 nan 8.380 nan 0.000 0.481 48 E N 2.909 123.141 120.200 0.053 0.000 2.209 48 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 48 E C 0.862 177.483 176.600 0.034 0.000 0.993 48 E CA 0.982 57.405 56.400 0.038 0.000 0.819 48 E CB 0.254 29.972 29.700 0.029 0.000 0.745 48 E HN 0.576 nan 8.360 nan 0.000 0.477 49 K N 0.383 120.807 120.400 0.041 0.000 2.288 49 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 49 K C 0.754 177.363 176.600 0.015 0.000 1.048 49 K CA 0.224 56.529 56.287 0.031 0.000 0.956 49 K CB 0.052 32.576 32.500 0.039 0.000 0.746 49 K HN -0.022 nan 8.250 nan 0.000 0.461 50 V N 2.673 122.601 119.914 0.024 0.000 2.348 50 V HA 0.197 4.317 4.120 -0.000 0.000 0.270 50 V C 1.157 177.237 176.094 -0.024 0.000 1.037 50 V CA -0.229 62.052 62.300 -0.031 0.000 0.872 50 V CB 1.212 33.008 31.823 -0.045 0.000 1.002 50 V HN 0.144 nan 8.190 nan 0.000 0.464 51 R N 3.007 123.482 120.500 -0.042 0.000 2.308 51 R HA 0.352 4.692 4.340 -0.000 0.000 0.202 51 R C -0.418 175.859 176.300 -0.038 0.000 0.898 51 R CA 0.271 56.354 56.100 -0.028 0.000 1.046 51 R CB 0.932 31.219 30.300 -0.023 0.000 1.026 51 R HN 0.527 nan 8.270 nan 0.000 0.512 52 V N 1.424 121.297 119.914 -0.069 0.000 2.932 52 V HA 0.396 4.515 4.120 -0.000 0.000 0.307 52 V C -0.790 175.235 176.094 -0.115 0.000 1.147 52 V CA -0.805 61.455 62.300 -0.066 0.000 0.951 52 V CB 2.898 34.688 31.823 -0.055 0.000 1.031 52 V HN 0.018 nan 8.190 nan 0.000 0.426 53 I N 3.411 123.939 120.570 -0.070 0.000 2.433 53 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 53 I C -0.885 175.218 176.117 -0.024 0.000 1.001 53 I CA -0.940 60.315 61.300 -0.075 0.000 1.119 53 I CB 2.151 40.167 38.000 0.027 0.000 1.289 53 I HN 0.258 nan 8.210 nan 0.000 0.438 54 V N 7.095 126.992 119.914 -0.028 0.000 2.448 54 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 54 V C -0.171 175.963 176.094 0.067 0.000 1.025 54 V CA -0.540 61.773 62.300 0.022 0.000 0.859 54 V CB 2.046 33.871 31.823 0.003 0.000 0.988 54 V HN 0.463 nan 8.190 nan 0.000 0.431 55 L N 4.105 125.401 121.223 0.121 0.000 2.329 55 L HA 0.824 5.164 4.340 -0.000 0.000 0.279 55 L C -0.009 177.021 176.870 0.267 0.000 1.014 55 L CA -0.077 54.858 54.840 0.158 0.000 0.814 55 L CB 2.014 44.192 42.059 0.198 0.000 1.257 55 L HN 0.697 nan 8.230 nan 0.000 0.424 56 T N 1.048 115.705 114.554 0.173 0.000 2.792 56 T HA 0.660 5.010 4.350 -0.000 0.000 0.303 56 T C -0.798 173.915 174.700 0.021 0.000 1.310 56 T CA -0.346 61.895 62.100 0.237 0.000 1.007 56 T CB 1.983 70.947 68.868 0.160 0.000 1.335 56 T HN 0.738 nan 8.240 nan 0.000 0.504 57 G N 1.208 110.045 108.800 0.061 0.000 2.400 57 G HA2 0.614 4.574 3.960 -0.000 0.000 0.333 57 G HA3 0.614 4.574 3.960 -0.000 0.000 0.333 57 G C -0.880 174.014 174.900 -0.010 0.000 1.143 57 G CA -0.648 44.413 45.100 -0.065 0.000 0.914 57 G HN 0.788 nan 8.290 nan 0.000 0.480 58 R N 1.124 121.604 120.500 -0.034 0.000 2.410 58 R HA 0.562 4.902 4.340 -0.000 0.000 0.288 58 R C 0.912 177.205 176.300 -0.011 0.000 1.051 58 R CA 0.987 57.078 56.100 -0.014 0.000 1.021 58 R CB 0.470 30.758 30.300 -0.019 0.000 1.032 58 R HN 1.334 nan 8.270 nan 0.000 0.481 59 G N 2.824 111.622 108.800 -0.002 0.000 2.527 59 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.227 59 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.227 59 G C 0.352 175.252 174.900 -0.000 0.000 1.291 59 G CA 0.015 45.113 45.100 -0.003 0.000 0.904 59 G HN 0.680 nan 8.290 nan 0.000 0.577 60 R N 0.380 120.878 120.500 -0.004 0.000 2.115 60 R HA 0.327 4.667 4.340 -0.000 0.000 0.226 60 R C 1.500 177.796 176.300 -0.006 0.000 1.100 60 R CA 1.496 57.592 56.100 -0.007 0.000 0.980 60 R CB -0.273 30.020 30.300 -0.012 0.000 0.875 60 R HN 0.980 nan 8.270 nan 0.000 0.445 61 A N -0.419 122.400 122.820 -0.001 0.000 2.322 61 A HA 0.365 4.685 4.320 -0.000 0.000 0.327 61 A C 0.040 177.658 177.584 0.056 0.000 1.134 61 A CA -0.667 51.377 52.037 0.013 0.000 0.831 61 A CB 0.759 19.758 19.000 -0.002 0.000 1.288 61 A HN 0.130 nan 8.150 nan 0.000 0.472 62 F N 1.002 120.906 119.950 -0.077 0.000 2.104 62 F HA 0.496 5.023 4.527 -0.000 0.000 0.288 62 F C 0.860 176.648 175.800 -0.020 0.000 1.107 62 F CA 1.175 59.145 58.000 -0.050 0.000 1.208 62 F CB 0.095 39.051 39.000 -0.072 0.000 1.033 62 F HN 0.765 nan 8.300 nan 0.000 0.478 63 A N -0.087 122.758 122.820 0.041 0.000 2.522 63 A HA 0.646 4.966 4.320 -0.000 0.000 0.290 63 A C -1.074 176.555 177.584 0.074 0.000 1.047 63 A CA -0.124 51.895 52.037 -0.030 0.000 0.935 63 A CB -0.327 18.604 19.000 -0.114 0.000 1.451 63 A HN 0.661 nan 8.150 nan 0.000 0.398 64 A N 2.284 125.128 122.820 0.039 0.000 2.798 64 A HA 0.684 5.004 4.320 -0.000 0.000 0.316 64 A C 1.249 178.875 177.584 0.070 0.000 1.506 64 A CA 0.856 52.919 52.037 0.044 0.000 1.162 64 A CB -0.939 18.072 19.000 0.018 0.000 1.138 64 A HN 2.874 nan 8.150 nan 0.000 0.532 65 G N 0.830 109.696 108.800 0.109 0.000 2.698 65 G HA2 0.327 4.287 3.960 -0.000 0.000 0.233 65 G HA3 0.327 4.287 3.960 -0.000 0.000 0.233 65 G C 0.258 175.245 174.900 0.144 0.000 1.352 65 G CA -0.238 44.944 45.100 0.136 0.000 0.879 65 G HN 2.129 nan 8.290 nan 0.000 0.567 66 A N -0.998 121.910 122.820 0.147 0.000 2.312 66 A HA 0.698 5.018 4.320 -0.000 0.000 0.310 66 A C 0.112 177.758 177.584 0.102 0.000 1.139 66 A CA 0.522 52.647 52.037 0.146 0.000 0.886 66 A CB 1.179 20.288 19.000 0.182 0.000 1.350 66 A HN 1.061 nan 8.150 nan 0.000 0.479 67 D N 0.764 121.217 120.400 0.089 0.000 2.346 67 D HA 0.102 4.742 4.640 -0.000 0.000 0.260 67 D C 0.741 177.080 176.300 0.065 0.000 1.252 67 D CA -0.228 53.810 54.000 0.064 0.000 0.895 67 D CB 0.358 41.188 40.800 0.050 0.000 1.097 67 D HN 0.274 nan 8.370 nan 0.000 0.489 68 I N 3.440 124.046 120.570 0.060 0.000 2.406 68 I HA -0.200 3.970 4.170 -0.000 0.000 0.249 68 I C 2.242 178.387 176.117 0.047 0.000 1.122 68 I CA 0.705 62.040 61.300 0.058 0.000 1.431 68 I CB -0.946 37.087 38.000 0.055 0.000 1.087 68 I HN 0.483 nan 8.210 nan 0.000 0.424 69 Q N 2.198 122.022 119.800 0.039 0.000 2.062 69 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 69 Q C 1.975 177.994 176.000 0.031 0.000 0.996 69 Q CA 2.550 58.372 55.803 0.032 0.000 0.859 69 Q CB -0.328 28.426 28.738 0.027 0.000 0.920 69 Q HN 0.685 nan 8.270 nan 0.000 0.415 70 E N -1.256 118.963 120.200 0.032 0.000 2.409 70 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 70 E C 1.733 178.352 176.600 0.033 0.000 1.024 70 E CA 0.935 57.353 56.400 0.029 0.000 0.861 70 E CB -0.161 29.555 29.700 0.027 0.000 0.788 70 E HN 0.434 nan 8.360 nan 0.000 0.521 71 M N 0.282 119.906 119.600 0.040 0.000 2.545 71 M HA 0.171 4.651 4.480 -0.000 0.000 0.264 71 M C 2.373 178.699 176.300 0.042 0.000 1.155 71 M CA 0.715 56.042 55.300 0.045 0.000 1.162 71 M CB 0.112 32.747 32.600 0.058 0.000 1.330 71 M HN 0.289 nan 8.290 nan 0.000 0.479 72 A N 1.046 123.890 122.820 0.040 0.000 1.954 72 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 72 A C 1.879 179.482 177.584 0.032 0.000 1.199 72 A CA 1.834 53.893 52.037 0.036 0.000 0.657 72 A CB -0.430 18.589 19.000 0.032 0.000 0.823 72 A HN 0.333 nan 8.150 nan 0.000 0.463 73 K N 0.225 120.643 120.400 0.031 0.000 2.372 73 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 73 K C -0.611 176.008 176.600 0.032 0.000 1.022 73 K CA -0.204 56.101 56.287 0.029 0.000 1.125 73 K CB -0.035 32.480 32.500 0.025 0.000 0.855 73 K HN 0.447 nan 8.250 nan 0.000 0.524 74 D N 2.595 123.016 120.400 0.036 0.000 2.361 74 D HA 0.025 4.665 4.640 -0.000 0.000 0.239 74 D C 0.141 176.464 176.300 0.039 0.000 1.200 74 D CA 0.413 54.437 54.000 0.040 0.000 0.915 74 D CB 0.733 41.559 40.800 0.042 0.000 1.170 74 D HN 0.240 nan 8.370 nan 0.000 0.444 75 D N -2.062 118.363 120.400 0.042 0.000 2.493 75 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 75 D C -2.321 174.001 176.300 0.036 0.000 1.049 75 D CA -1.398 52.624 54.000 0.037 0.000 1.008 75 D CB 1.246 42.069 40.800 0.038 0.000 1.398 75 D HN -0.086 nan 8.370 nan 0.000 0.513 76 P HA -0.123 nan 4.420 nan 0.000 0.215 76 P C 1.220 178.515 177.300 -0.008 0.000 1.153 76 P CA 0.831 63.936 63.100 0.008 0.000 0.853 76 P CB 0.091 31.788 31.700 -0.004 0.000 0.788 77 I N -0.567 120.004 120.570 0.002 0.000 2.202 77 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 77 I C 2.549 178.711 176.117 0.075 0.000 1.091 77 I CA 1.462 62.757 61.300 -0.009 0.000 1.368 77 I CB -1.448 36.587 38.000 0.058 0.000 1.058 77 I HN 0.009 nan 8.210 nan 0.000 0.410 78 R N 1.305 121.879 120.500 0.122 0.000 2.091 78 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 78 R C 2.356 178.733 176.300 0.128 0.000 1.136 78 R CA 1.386 57.583 56.100 0.161 0.000 0.959 78 R CB -0.251 30.112 30.300 0.105 0.000 0.856 78 R HN 0.297 nan 8.270 nan 0.000 0.437 79 L N 0.489 121.754 121.223 0.069 0.000 2.093 79 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 79 L C 2.613 179.505 176.870 0.038 0.000 1.085 79 L CA 1.440 56.310 54.840 0.050 0.000 0.755 79 L CB -0.456 41.634 42.059 0.053 0.000 0.904 79 L HN 0.284 nan 8.230 nan 0.000 0.435 80 E N -0.042 120.145 120.200 -0.022 0.000 2.051 80 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 80 E C 2.029 178.579 176.600 -0.083 0.000 0.991 80 E CA 1.765 58.093 56.400 -0.119 0.000 0.799 80 E CB -0.374 29.151 29.700 -0.292 0.000 0.748 80 E HN 0.401 nan 8.360 nan 0.000 0.449 81 W N 0.178 121.488 121.300 0.018 0.000 2.388 81 W HA 0.013 4.673 4.660 -0.000 0.000 0.294 81 W C 2.259 178.782 176.519 0.006 0.000 1.212 81 W CA 0.222 57.574 57.345 0.012 0.000 1.271 81 W CB -0.136 29.329 29.460 0.009 0.000 1.126 81 W HN 0.133 nan 8.180 nan 0.000 0.535 82 L N 0.919 122.282 121.223 0.232 0.000 2.046 82 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 82 L C 1.118 178.032 176.870 0.074 0.000 1.077 82 L CA 1.333 56.242 54.840 0.116 0.000 0.747 82 L CB -0.515 41.576 42.059 0.053 0.000 0.896 82 L HN 0.087 nan 8.230 nan 0.000 0.432 83 N N 0.553 119.289 118.700 0.061 0.000 2.725 83 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 83 N C 1.116 176.629 175.510 0.004 0.000 1.031 83 N CA 1.067 54.152 53.050 0.058 0.000 0.720 83 N CB -0.671 37.872 38.487 0.094 0.000 0.930 83 N HN 0.679 nan 8.380 nan 0.000 0.543 84 Q N -1.493 118.220 119.800 -0.144 0.000 2.291 84 Q HA -0.130 4.209 4.340 -0.000 0.000 0.206 84 Q C 0.937 176.840 176.000 -0.161 0.000 0.976 84 Q CA 1.311 56.977 55.803 -0.229 0.000 0.875 84 Q CB -0.345 28.148 28.738 -0.409 0.000 0.927 84 Q HN 0.491 nan 8.270 nan 0.000 0.450 85 F N 0.902 120.972 119.950 0.200 0.000 2.802 85 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 85 F C 2.219 178.167 175.800 0.246 0.000 1.168 85 F CA 0.285 58.441 58.000 0.262 0.000 1.433 85 F CB -0.255 38.784 39.000 0.065 0.000 1.115 85 F HN 0.195 nan 8.300 nan 0.000 0.582 86 A N -0.179 122.797 122.820 0.260 0.000 2.015 86 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 86 A C 1.977 179.662 177.584 0.167 0.000 1.163 86 A CA 1.697 53.845 52.037 0.185 0.000 0.646 86 A CB -0.527 18.544 19.000 0.120 0.000 0.806 86 A HN 0.181 nan 8.150 nan 0.000 0.448 87 D N -1.214 119.277 120.400 0.153 0.000 2.144 87 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 87 D C 1.527 177.851 176.300 0.041 0.000 0.978 87 D CA 0.920 54.947 54.000 0.045 0.000 0.833 87 D CB -0.290 40.480 40.800 -0.051 0.000 0.961 87 D HN 0.710 nan 8.370 nan 0.000 0.470 88 W N 1.373 122.737 121.300 0.106 0.000 2.436 88 W HA -0.033 4.627 4.660 -0.000 0.000 0.284 88 W C 1.967 178.541 176.519 0.091 0.000 1.225 88 W CA 0.423 57.840 57.345 0.121 0.000 1.271 88 W CB -0.144 29.434 29.460 0.197 0.000 1.114 88 W HN -0.087 nan 8.180 nan 0.000 0.559 89 D N -0.176 120.406 120.400 0.304 0.000 2.178 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 89 D C 1.993 178.367 176.300 0.124 0.000 0.974 89 D CA 1.126 55.237 54.000 0.186 0.000 0.841 89 D CB -0.379 40.511 40.800 0.150 0.000 0.953 89 D HN 0.232 nan 8.370 nan 0.000 0.478 90 R N 0.181 120.741 120.500 0.101 0.000 2.096 90 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 90 R C 2.518 178.847 176.300 0.048 0.000 1.127 90 R CA 0.523 56.658 56.100 0.058 0.000 0.968 90 R CB -0.221 30.099 30.300 0.033 0.000 0.861 90 R HN 0.210 nan 8.270 nan 0.000 0.440 91 L N 0.033 121.284 121.223 0.047 0.000 2.056 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 91 L C 2.264 179.177 176.870 0.072 0.000 1.078 91 L CA 1.185 56.047 54.840 0.038 0.000 0.749 91 L CB -0.385 41.684 42.059 0.016 0.000 0.901 91 L HN 0.157 nan 8.230 nan 0.000 0.433 92 S N 0.581 116.342 115.700 0.102 0.000 2.400 92 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 92 S C 1.729 176.365 174.600 0.059 0.000 1.025 92 S CA 1.589 59.842 58.200 0.088 0.000 0.993 92 S CB -0.346 62.911 63.200 0.096 0.000 0.808 92 S HN 0.570 nan 8.310 nan 0.000 0.478 93 I N -1.036 119.568 120.570 0.056 0.000 3.793 93 I HA 0.255 4.425 4.170 -0.000 0.000 0.315 93 I C -0.017 176.125 176.117 0.042 0.000 1.275 93 I CA -0.284 61.043 61.300 0.044 0.000 1.214 93 I CB -0.205 37.821 38.000 0.044 0.000 1.018 93 I HN -0.127 nan 8.210 nan 0.000 0.439 94 V N 2.882 122.823 119.914 0.044 0.000 2.540 94 V HA -0.011 4.109 4.120 -0.000 0.000 0.297 94 V C 1.306 177.424 176.094 0.040 0.000 1.024 94 V CA 0.517 62.843 62.300 0.043 0.000 1.105 94 V CB 0.793 32.644 31.823 0.047 0.000 0.938 94 V HN 0.420 nan 8.190 nan 0.000 0.482 95 K N 1.987 122.410 120.400 0.038 0.000 2.400 95 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 95 K C 0.690 177.307 176.600 0.027 0.000 1.033 95 K CA 0.159 56.465 56.287 0.033 0.000 1.021 95 K CB 0.170 32.691 32.500 0.033 0.000 0.808 95 K HN 0.671 nan 8.250 nan 0.000 0.505 96 T N 3.443 118.017 114.554 0.033 0.000 2.919 96 T HA 0.132 4.482 4.350 -0.000 0.000 0.302 96 T C -2.515 172.198 174.700 0.021 0.000 1.031 96 T CA -1.289 60.828 62.100 0.027 0.000 1.127 96 T CB 1.067 69.959 68.868 0.041 0.000 0.952 96 T HN -0.108 nan 8.240 nan 0.000 0.540 97 P HA 0.155 nan 4.420 nan 0.000 0.266 97 P C -0.639 176.668 177.300 0.011 0.000 1.195 97 P CA 0.307 63.410 63.100 0.005 0.000 0.768 97 P CB 0.351 32.046 31.700 -0.008 0.000 0.838 98 M N 3.295 122.908 119.600 0.020 0.000 2.327 98 M HA 0.468 4.948 4.480 -0.000 0.000 0.298 98 M C -0.603 175.718 176.300 0.034 0.000 1.065 98 M CA -0.356 54.964 55.300 0.033 0.000 0.916 98 M CB 1.998 34.629 32.600 0.052 0.000 1.630 98 M HN 0.139 nan 8.290 nan 0.000 0.442 99 I N 1.966 122.557 120.570 0.036 0.000 2.465 99 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 99 I C -0.248 175.907 176.117 0.064 0.000 1.014 99 I CA -0.890 60.431 61.300 0.035 0.000 1.093 99 I CB 2.131 40.140 38.000 0.016 0.000 1.267 99 I HN 0.747 nan 8.210 nan 0.000 0.431 100 A N 4.872 127.727 122.820 0.057 0.000 2.260 100 A HA 0.787 5.107 4.320 -0.000 0.000 0.308 100 A C 0.002 177.586 177.584 0.000 0.000 1.254 100 A CA -0.477 51.605 52.037 0.075 0.000 0.874 100 A CB 0.787 19.797 19.000 0.017 0.000 1.153 100 A HN 0.805 nan 8.150 nan 0.000 0.527 101 A N 3.263 126.124 122.820 0.068 0.000 2.582 101 A HA 0.530 4.850 4.320 -0.000 0.000 0.336 101 A C -0.186 177.396 177.584 -0.004 0.000 1.445 101 A CA -0.366 51.690 52.037 0.030 0.000 0.997 101 A CB -0.222 18.821 19.000 0.071 0.000 1.148 101 A HN 0.891 nan 8.150 nan 0.000 0.514 102 V N 4.769 124.555 119.914 -0.214 0.000 2.381 102 V HA -0.005 4.115 4.120 -0.000 0.000 0.257 102 V C 1.273 177.297 176.094 -0.117 0.000 1.057 102 V CA 0.038 62.111 62.300 -0.379 0.000 1.013 102 V CB -0.443 31.072 31.823 -0.513 0.000 1.069 102 V HN 0.978 nan 8.190 nan 0.000 0.484 103 N N 3.980 122.704 118.700 0.040 0.000 2.457 103 N HA 0.070 4.810 4.740 -0.000 0.000 0.180 103 N C 0.665 176.159 175.510 -0.026 0.000 1.050 103 N CA 1.006 54.069 53.050 0.022 0.000 0.906 103 N CB 1.005 39.532 38.487 0.067 0.000 0.968 103 N HN 0.625 nan 8.380 nan 0.000 0.445 104 G N 0.090 108.864 108.800 -0.045 0.000 2.726 104 G HA2 0.356 4.316 3.960 -0.000 0.000 0.198 104 G HA3 0.356 4.316 3.960 -0.000 0.000 0.198 104 G C -1.361 173.426 174.900 -0.188 0.000 1.195 104 G CA -0.841 44.198 45.100 -0.101 0.000 0.951 104 G HN 0.090 nan 8.290 nan 0.000 0.532 105 L N 1.264 122.398 121.223 -0.148 0.000 2.578 105 L HA 0.350 4.690 4.340 -0.000 0.000 0.279 105 L C 0.476 177.260 176.870 -0.144 0.000 1.227 105 L CA 0.287 55.014 54.840 -0.189 0.000 0.900 105 L CB 0.835 42.834 42.059 -0.101 0.000 1.144 105 L HN 0.653 nan 8.230 nan 0.000 0.496 106 A N 6.979 129.621 122.820 -0.296 0.000 2.815 106 A HA 0.621 4.941 4.320 -0.000 0.000 0.318 106 A C -0.769 176.727 177.584 -0.148 0.000 1.186 106 A CA -0.482 51.481 52.037 -0.122 0.000 0.754 106 A CB 0.417 19.236 19.000 -0.302 0.000 1.151 106 A HN 0.599 nan 8.150 nan 0.000 0.452 107 L N 1.520 122.737 121.223 -0.009 0.000 2.334 107 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 107 L C 1.424 178.378 176.870 0.140 0.000 1.013 107 L CA -0.053 54.791 54.840 0.006 0.000 0.816 107 L CB 1.674 43.740 42.059 0.012 0.000 1.278 107 L HN 0.966 nan 8.230 nan 0.000 0.431 108 G N 1.744 110.655 108.800 0.185 0.000 2.685 108 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.329 108 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.329 108 G C 0.979 176.107 174.900 0.379 0.000 1.271 108 G CA 0.597 45.925 45.100 0.379 0.000 1.003 108 G HN 1.014 nan 8.290 nan 0.000 0.549 109 G N 0.345 109.324 108.800 0.298 0.000 2.507 109 G HA2 0.098 4.058 3.960 -0.000 0.000 0.221 109 G HA3 0.098 4.058 3.960 -0.000 0.000 0.221 109 G C 1.896 177.065 174.900 0.448 0.000 1.119 109 G CA 2.114 47.410 45.100 0.327 0.000 0.751 109 G HN 1.769 nan 8.290 nan 0.000 0.574 110 G N 0.093 109.112 108.800 0.365 0.000 2.422 110 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 110 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 110 G C 1.603 176.830 174.900 0.544 0.000 1.146 110 G CA 0.878 46.221 45.100 0.405 0.000 0.769 110 G HN 0.302 nan 8.290 nan 0.000 0.547 111 F N 1.731 121.801 119.950 0.199 0.000 2.206 111 F HA 0.101 4.628 4.527 0.000 0.000 0.298 111 F C 2.455 178.401 175.800 0.242 0.000 1.090 111 F CA 1.148 59.217 58.000 0.115 0.000 1.323 111 F CB -0.541 38.242 39.000 -0.361 0.000 1.028 111 F HN 0.293 nan 8.300 nan 0.000 0.492 112 E N -0.126 120.332 120.200 0.429 0.000 2.153 112 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 112 E C 2.092 178.982 176.600 0.483 0.000 0.988 112 E CA 1.055 57.625 56.400 0.283 0.000 0.811 112 E CB -0.307 29.399 29.700 0.009 0.000 0.746 112 E HN 0.295 nan 8.360 nan 0.000 0.466 113 L N 0.674 122.292 121.223 0.657 0.000 2.056 113 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 113 L C 2.135 179.298 176.870 0.488 0.000 1.078 113 L CA 1.798 57.010 54.840 0.620 0.000 0.749 113 L CB -0.503 41.854 42.059 0.497 0.000 0.901 113 L HN 0.023 nan 8.230 nan 0.000 0.433 114 A N -0.482 122.643 122.820 0.509 0.000 1.873 114 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 114 A C 2.224 179.935 177.584 0.213 0.000 1.186 114 A CA 1.829 54.044 52.037 0.297 0.000 0.616 114 A CB -0.928 18.198 19.000 0.209 0.000 0.823 114 A HN 0.475 nan 8.150 nan 0.000 0.442 115 L N -0.058 121.293 121.223 0.212 0.000 2.265 115 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 115 L C 2.489 179.420 176.870 0.101 0.000 1.117 115 L CA 1.163 56.055 54.840 0.087 0.000 0.782 115 L CB -0.290 41.753 42.059 -0.027 0.000 0.914 115 L HN 0.297 nan 8.230 nan 0.000 0.441 116 S N -1.444 114.364 115.700 0.180 0.000 2.481 116 S HA -0.033 4.436 4.470 -0.000 0.000 0.231 116 S C 1.023 175.697 174.600 0.123 0.000 0.996 116 S CA 0.070 58.374 58.200 0.173 0.000 0.942 116 S CB -0.232 63.126 63.200 0.263 0.000 0.768 116 S HN 0.373 nan 8.310 nan 0.000 0.520 117 C N 2.346 121.718 119.300 0.120 0.000 2.500 117 C HA 0.211 4.671 4.460 -0.000 0.000 0.367 117 C C 1.747 176.767 174.990 0.050 0.000 1.283 117 C CA -0.832 58.237 59.018 0.086 0.000 2.456 117 C CB 0.312 28.109 27.740 0.095 0.000 2.457 117 C HN 0.491 nan 8.230 nan 0.000 0.632 118 D N 0.062 120.483 120.400 0.034 0.000 2.194 118 D HA 0.094 4.734 4.640 -0.000 0.000 0.204 118 D C 0.189 176.490 176.300 0.003 0.000 0.964 118 D CA 1.281 55.290 54.000 0.015 0.000 0.846 118 D CB 0.189 40.995 40.800 0.010 0.000 0.962 118 D HN 0.418 nan 8.370 nan 0.000 0.490 119 L N 0.281 121.507 121.223 0.005 0.000 2.371 119 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 119 L C -0.717 176.148 176.870 -0.008 0.000 1.006 119 L CA -0.780 54.055 54.840 -0.008 0.000 0.818 119 L CB 2.948 45.002 42.059 -0.008 0.000 1.354 119 L HN -0.282 nan 8.230 nan 0.000 0.415 120 I N 1.747 122.301 120.570 -0.026 0.000 2.499 120 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 120 I C -1.006 175.090 176.117 -0.034 0.000 1.048 120 I CA -0.760 60.518 61.300 -0.036 0.000 1.062 120 I CB 2.466 40.428 38.000 -0.063 0.000 1.238 120 I HN 0.137 nan 8.210 nan 0.000 0.426 121 V N 5.321 125.219 119.914 -0.027 0.000 2.378 121 V HA 0.702 4.822 4.120 -0.000 0.000 0.288 121 V C 0.180 176.264 176.094 -0.017 0.000 1.016 121 V CA -0.435 61.854 62.300 -0.018 0.000 0.840 121 V CB 1.477 33.294 31.823 -0.011 0.000 0.994 121 V HN 0.815 nan 8.190 nan 0.000 0.431 122 A N 3.520 126.341 122.820 0.002 0.000 2.340 122 A HA 0.795 5.115 4.320 -0.000 0.000 0.331 122 A C 0.177 177.758 177.584 -0.006 0.000 1.140 122 A CA -0.432 51.616 52.037 0.017 0.000 0.801 122 A CB 1.586 20.666 19.000 0.133 0.000 1.234 122 A HN 0.802 nan 8.150 nan 0.000 0.469 123 S N 0.790 116.469 115.700 -0.035 0.000 2.576 123 S HA 0.155 4.625 4.470 -0.000 0.000 0.276 123 S C 1.484 176.063 174.600 -0.035 0.000 1.339 123 S CA 0.328 58.507 58.200 -0.035 0.000 1.039 123 S CB 0.912 64.084 63.200 -0.047 0.000 0.902 123 S HN 1.126 nan 8.310 nan 0.000 0.516 124 S N 3.067 118.752 115.700 -0.025 0.000 2.440 124 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 124 S C 1.538 176.117 174.600 -0.035 0.000 1.010 124 S CA 1.243 59.431 58.200 -0.021 0.000 0.972 124 S CB -0.548 62.644 63.200 -0.014 0.000 0.774 124 S HN 0.889 nan 8.310 nan 0.000 0.501 125 A N -0.003 122.787 122.820 -0.051 0.000 2.308 125 A HA 0.721 5.041 4.320 -0.000 0.000 0.217 125 A C 0.804 178.317 177.584 -0.118 0.000 1.216 125 A CA 0.326 52.323 52.037 -0.066 0.000 0.864 125 A CB -0.357 18.612 19.000 -0.052 0.000 0.902 125 A HN 0.594 nan 8.150 nan 0.000 0.499 126 A N 0.293 123.017 122.820 -0.160 0.000 2.354 126 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 126 A C -0.032 177.302 177.584 -0.417 0.000 1.109 126 A CA -0.175 51.665 52.037 -0.329 0.000 0.800 126 A CB 0.260 19.010 19.000 -0.417 0.000 1.045 126 A HN 0.463 nan 8.150 nan 0.000 0.489 127 E N 0.404 120.251 120.200 -0.587 0.000 2.293 127 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 127 E C -1.698 174.387 176.600 -0.859 0.000 0.879 127 E CA -0.249 55.844 56.400 -0.511 0.000 0.756 127 E CB 1.975 31.521 29.700 -0.256 0.000 1.208 127 E HN 0.557 nan 8.360 nan 0.000 0.428 128 F N 0.356 119.965 119.950 -0.568 0.000 2.538 128 F HA 0.797 5.324 4.527 -0.000 0.000 0.325 128 F C 0.773 176.095 175.800 -0.797 0.000 1.066 128 F CA -0.449 56.940 58.000 -1.017 0.000 0.946 128 F CB 2.447 40.398 39.000 -1.747 0.000 1.199 128 F HN 0.552 nan 8.300 nan 0.000 0.473 129 G N 0.514 108.976 108.800 -0.564 0.000 2.368 129 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 129 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 129 G C -2.370 172.420 174.900 -0.184 0.000 1.467 129 G CA -0.802 44.193 45.100 -0.176 0.000 0.804 129 G HN 0.273 nan 8.290 nan 0.000 0.535 130 F N 1.465 121.604 119.950 0.315 0.000 2.564 130 F HA 0.403 4.930 4.527 0.000 0.000 0.368 130 F C -1.526 174.385 175.800 0.185 0.000 1.127 130 F CA -2.212 55.932 58.000 0.240 0.000 1.170 130 F CB 2.581 41.704 39.000 0.205 0.000 1.397 130 F HN 0.223 nan 8.300 nan 0.000 0.493 131 P HA -0.022 nan 4.420 nan 0.000 0.245 131 P C 0.773 178.183 177.300 0.183 0.000 1.212 131 P CA 0.633 63.857 63.100 0.206 0.000 0.774 131 P CB 0.426 32.215 31.700 0.147 0.000 0.999 132 E N 0.359 120.686 120.200 0.211 0.000 2.114 132 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 132 E C 2.022 178.692 176.600 0.116 0.000 1.008 132 E CA 1.174 57.663 56.400 0.149 0.000 0.810 132 E CB -1.354 28.424 29.700 0.130 0.000 0.739 132 E HN 0.036 nan 8.360 nan 0.000 0.456 133 V N 1.624 121.618 119.914 0.133 0.000 2.380 133 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 133 V C 1.211 177.353 176.094 0.080 0.000 1.063 133 V CA 2.006 64.371 62.300 0.109 0.000 1.055 133 V CB -0.338 31.573 31.823 0.147 0.000 0.657 133 V HN 0.332 nan 8.190 nan 0.000 0.455 134 N N -0.142 118.612 118.700 0.090 0.000 2.521 134 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 134 N C 1.222 176.765 175.510 0.056 0.000 1.146 134 N CA 0.839 53.929 53.050 0.066 0.000 0.893 134 N CB 0.074 38.605 38.487 0.073 0.000 0.975 134 N HN 0.489 nan 8.380 nan 0.000 0.451 135 L N -1.067 120.194 121.223 0.062 0.000 2.693 135 L HA 0.270 4.610 4.340 -0.000 0.000 0.235 135 L C 1.210 178.106 176.870 0.044 0.000 1.127 135 L CA 0.014 54.887 54.840 0.054 0.000 0.914 135 L CB 0.247 42.345 42.059 0.065 0.000 1.193 135 L HN 0.107 nan 8.230 nan 0.000 0.502 136 G N 0.566 109.390 108.800 0.040 0.000 2.175 136 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 136 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 136 G C 0.285 175.204 174.900 0.032 0.000 0.982 136 G CA 0.289 45.406 45.100 0.029 0.000 0.641 136 G HN 0.234 nan 8.290 nan 0.000 0.527 137 V N -2.545 117.395 119.914 0.043 0.000 4.850 137 V HA 0.987 5.107 4.120 -0.000 0.000 0.283 137 V C 0.356 176.473 176.094 0.037 0.000 1.437 137 V CA -0.032 62.291 62.300 0.039 0.000 0.825 137 V CB 1.586 33.437 31.823 0.046 0.000 1.338 137 V HN 1.243 nan 8.190 nan 0.000 0.445 138 M N -1.955 117.654 119.600 0.015 0.000 2.773 138 M HA 0.743 5.223 4.480 -0.000 0.000 0.270 138 M C -3.252 173.000 176.300 -0.080 0.000 1.238 138 M CA -1.642 53.645 55.300 -0.022 0.000 0.832 138 M CB 1.479 34.050 32.600 -0.048 0.000 1.672 138 M HN 0.331 nan 8.290 nan 0.000 0.480 139 P HA 0.281 nan 4.420 nan 0.000 0.268 139 P C 0.161 177.252 177.300 -0.349 0.000 1.205 139 P CA 0.194 63.126 63.100 -0.280 0.000 0.771 139 P CB 0.693 32.025 31.700 -0.614 0.000 0.858 140 G N 1.261 109.804 108.800 -0.428 0.000 3.274 140 G HA2 0.307 4.267 3.960 -0.000 0.000 0.250 140 G HA3 0.307 4.267 3.960 -0.000 0.000 0.250 140 G C 0.517 174.556 174.900 -1.435 0.000 1.024 140 G CA 0.165 44.778 45.100 -0.813 0.000 0.840 140 G HN 0.575 nan 8.290 nan 0.000 0.522 141 A N 0.113 122.356 122.820 -0.961 0.000 2.965 141 A HA 0.585 4.905 4.320 -0.000 0.000 0.304 141 A C 1.515 178.731 177.584 -0.613 0.000 1.214 141 A CA 0.633 52.070 52.037 -1.000 0.000 0.977 141 A CB -0.616 17.364 19.000 -1.699 0.000 1.127 141 A HN 1.397 nan 8.150 nan 0.000 0.572 142 G N -1.229 107.280 108.800 -0.485 0.000 2.176 142 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 142 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 142 G C 1.341 176.044 174.900 -0.328 0.000 0.979 142 G CA 0.639 45.549 45.100 -0.317 0.000 0.641 142 G HN 1.390 nan 8.290 nan 0.000 0.530 143 G N 0.625 109.160 108.800 -0.442 0.000 2.476 143 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 143 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 143 G C 2.007 176.507 174.900 -0.667 0.000 1.164 143 G CA 2.820 47.534 45.100 -0.643 0.000 0.768 143 G HN 1.578 nan 8.290 nan 0.000 0.560 144 T N -1.811 112.400 114.554 -0.571 0.000 2.867 144 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 144 T C 2.219 176.756 174.700 -0.271 0.000 1.057 144 T CA 1.644 63.504 62.100 -0.400 0.000 1.136 144 T CB -0.117 68.563 68.868 -0.314 0.000 0.874 144 T HN 0.233 nan 8.240 nan 0.000 0.466 145 Q N 1.240 120.890 119.800 -0.249 0.000 2.008 145 Q HA 0.165 4.505 4.340 -0.000 0.000 0.196 145 Q C 2.707 178.618 176.000 -0.149 0.000 0.973 145 Q CA 1.131 56.829 55.803 -0.175 0.000 0.826 145 Q CB -0.404 28.240 28.738 -0.157 0.000 0.894 145 Q HN 0.583 nan 8.270 nan 0.000 0.439 146 R N 0.393 120.799 120.500 -0.157 0.000 2.081 146 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 146 R C 2.384 178.605 176.300 -0.131 0.000 1.131 146 R CA 0.925 56.950 56.100 -0.126 0.000 0.960 146 R CB -0.490 29.741 30.300 -0.115 0.000 0.856 146 R HN 0.107 nan 8.270 nan 0.000 0.436 147 L N 0.784 121.908 121.223 -0.165 0.000 2.046 147 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 147 L C 1.992 178.816 176.870 -0.077 0.000 1.077 147 L CA 1.948 56.715 54.840 -0.120 0.000 0.747 147 L CB -0.618 41.397 42.059 -0.073 0.000 0.896 147 L HN 0.085 nan 8.230 nan 0.000 0.432 148 T N -0.554 113.943 114.554 -0.095 0.000 2.746 148 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 148 T C 1.865 176.527 174.700 -0.063 0.000 1.039 148 T CA 1.594 63.648 62.100 -0.077 0.000 1.142 148 T CB -0.160 68.647 68.868 -0.101 0.000 0.866 148 T HN 0.342 nan 8.240 nan 0.000 0.444 149 K N 0.549 120.908 120.400 -0.069 0.000 2.211 149 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 149 K C 2.140 178.713 176.600 -0.045 0.000 1.050 149 K CA 0.788 57.042 56.287 -0.054 0.000 0.945 149 K CB -0.198 32.270 32.500 -0.055 0.000 0.732 149 K HN 0.321 nan 8.250 nan 0.000 0.451 150 L N 0.473 121.666 121.223 -0.051 0.000 2.095 150 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 150 L C 2.135 178.987 176.870 -0.029 0.000 1.080 150 L CA 0.937 55.750 54.840 -0.044 0.000 0.759 150 L CB -0.060 41.963 42.059 -0.059 0.000 0.914 150 L HN 0.215 nan 8.230 nan 0.000 0.439 151 I N -3.668 116.892 120.570 -0.018 0.000 4.081 151 I HA 0.512 4.682 4.170 -0.000 0.000 0.333 151 I C 0.559 176.683 176.117 0.011 0.000 1.413 151 I CA -0.148 61.157 61.300 0.008 0.000 1.110 151 I CB 0.353 38.378 38.000 0.041 0.000 1.082 151 I HN 0.122 nan 8.210 nan 0.000 0.402 152 G N 2.868 111.662 108.800 -0.011 0.000 2.712 152 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 152 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 152 G C -2.164 172.716 174.900 -0.033 0.000 1.321 152 G CA -0.222 44.865 45.100 -0.021 0.000 0.813 152 G HN 0.116 nan 8.290 nan 0.000 0.599 153 P HA -0.084 nan 4.420 nan 0.000 0.217 153 P C 1.633 178.861 177.300 -0.120 0.000 1.151 153 P CA 1.254 64.294 63.100 -0.100 0.000 0.828 153 P CB 0.098 31.735 31.700 -0.104 0.000 0.788 154 K N 0.585 120.935 120.400 -0.083 0.000 1.991 154 K HA -0.105 4.214 4.320 -0.000 0.000 0.212 154 K C 2.385 178.943 176.600 -0.071 0.000 1.049 154 K CA 1.389 57.625 56.287 -0.085 0.000 0.932 154 K CB -0.608 31.864 32.500 -0.047 0.000 0.717 154 K HN 0.200 nan 8.250 nan 0.000 0.441 155 R N 0.300 120.796 120.500 -0.005 0.000 2.092 155 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 155 R C 2.408 178.807 176.300 0.165 0.000 1.119 155 R CA 1.028 57.174 56.100 0.077 0.000 0.970 155 R CB -0.322 30.069 30.300 0.151 0.000 0.864 155 R HN 0.198 nan 8.270 nan 0.000 0.440 156 A N 1.362 124.238 122.820 0.093 0.000 1.877 156 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 156 A C 2.153 179.740 177.584 0.005 0.000 1.186 156 A CA 1.098 53.198 52.037 0.105 0.000 0.620 156 A CB -0.563 18.429 19.000 -0.014 0.000 0.822 156 A HN 0.186 nan 8.150 nan 0.000 0.443 157 L N -0.851 120.248 121.223 -0.206 0.000 2.131 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 157 L C 2.638 179.335 176.870 -0.287 0.000 1.092 157 L CA 1.618 56.162 54.840 -0.493 0.000 0.759 157 L CB -0.385 41.151 42.059 -0.873 0.000 0.903 157 L HN 0.562 nan 8.230 nan 0.000 0.435 158 E N -0.621 119.478 120.200 -0.168 0.000 2.106 158 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 158 E C 2.038 178.536 176.600 -0.170 0.000 0.984 158 E CA 1.319 57.615 56.400 -0.173 0.000 0.806 158 E CB -0.042 29.466 29.700 -0.319 0.000 0.750 158 E HN 0.491 nan 8.360 nan 0.000 0.458 159 W N 0.199 121.550 121.300 0.085 0.000 2.494 159 W HA 0.046 4.705 4.660 -0.000 0.000 0.286 159 W C 2.029 178.674 176.519 0.210 0.000 1.218 159 W CA 0.109 57.550 57.345 0.160 0.000 1.313 159 W CB -0.104 29.479 29.460 0.204 0.000 1.105 159 W HN 0.046 nan 8.180 nan 0.000 0.561 160 L N -1.524 119.905 121.223 0.343 0.000 2.109 160 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 160 L C 2.107 179.168 176.870 0.317 0.000 1.086 160 L CA 0.762 55.755 54.840 0.255 0.000 0.760 160 L CB -0.645 41.438 42.059 0.039 0.000 0.910 160 L HN 0.079 nan 8.230 nan 0.000 0.437 161 W N 0.236 121.583 121.300 0.078 0.000 2.584 161 W HA -0.030 4.630 4.660 -0.001 0.000 0.264 161 W C 2.696 179.239 176.519 0.041 0.000 1.264 161 W CA 1.472 58.839 57.345 0.037 0.000 1.306 161 W CB -0.811 28.652 29.460 0.005 0.000 1.110 161 W HN 0.303 nan 8.180 nan 0.000 0.606 162 T N -4.661 110.055 114.554 0.271 0.000 3.042 162 T HA 0.302 4.652 4.350 -0.000 0.000 0.245 162 T C 1.752 176.561 174.700 0.182 0.000 1.029 162 T CA 0.952 63.150 62.100 0.164 0.000 1.120 162 T CB -0.042 68.872 68.868 0.076 0.000 0.917 162 T HN 0.175 nan 8.240 nan 0.000 0.467 163 G N 1.867 110.825 108.800 0.262 0.000 2.147 163 G HA2 0.004 3.964 3.960 -0.000 0.000 0.244 163 G HA3 0.004 3.964 3.960 -0.000 0.000 0.244 163 G C 0.298 175.358 174.900 0.267 0.000 1.005 163 G CA 0.102 45.369 45.100 0.279 0.000 0.713 163 G HN 1.163 nan 8.290 nan 0.000 0.515 164 A N -0.399 122.604 122.820 0.304 0.000 2.346 164 A HA 0.719 5.039 4.320 -0.000 0.000 0.252 164 A C 0.832 178.687 177.584 0.452 0.000 1.089 164 A CA 0.049 52.271 52.037 0.307 0.000 0.797 164 A CB 0.351 19.461 19.000 0.184 0.000 1.047 164 A HN 0.538 nan 8.150 nan 0.000 0.494 165 R N 0.523 121.220 120.500 0.327 0.000 2.254 165 R HA 0.368 4.708 4.340 -0.000 0.000 0.318 165 R C -0.243 176.202 176.300 0.242 0.000 1.031 165 R CA -0.088 56.128 56.100 0.193 0.000 0.905 165 R CB 1.106 31.448 30.300 0.071 0.000 1.050 165 R HN 0.813 nan 8.270 nan 0.000 0.456 166 M N 2.604 122.143 119.600 -0.102 0.000 2.238 166 M HA 0.218 4.698 4.480 -0.000 0.000 0.350 166 M C -0.135 176.098 176.300 -0.111 0.000 1.138 166 M CA -0.363 54.743 55.300 -0.324 0.000 1.040 166 M CB 1.511 33.491 32.600 -1.034 0.000 1.639 166 M HN 0.709 nan 8.290 nan 0.000 0.451 167 S N 3.853 119.542 115.700 -0.018 0.000 2.603 167 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 167 S C 1.010 175.634 174.600 0.040 0.000 1.317 167 S CA -0.178 58.026 58.200 0.007 0.000 1.012 167 S CB 1.313 64.530 63.200 0.027 0.000 0.926 167 S HN 0.845 nan 8.310 nan 0.000 0.539 168 A N 1.824 124.685 122.820 0.069 0.000 1.940 168 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 168 A C 2.101 179.703 177.584 0.030 0.000 1.176 168 A CA 2.012 54.130 52.037 0.135 0.000 0.631 168 A CB -0.994 18.060 19.000 0.091 0.000 0.814 168 A HN 0.926 nan 8.150 nan 0.000 0.446 169 K N 0.351 120.760 120.400 0.014 0.000 2.057 169 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 169 K C 1.946 178.541 176.600 -0.008 0.000 1.049 169 K CA 2.084 58.373 56.287 0.002 0.000 0.931 169 K CB -0.285 32.221 32.500 0.011 0.000 0.714 169 K HN 0.598 nan 8.250 nan 0.000 0.440 170 E N -0.705 119.492 120.200 -0.005 0.000 2.107 170 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 170 E C 1.707 178.264 176.600 -0.072 0.000 0.982 170 E CA 0.950 57.346 56.400 -0.005 0.000 0.809 170 E CB -0.205 29.522 29.700 0.044 0.000 0.756 170 E HN 0.394 nan 8.360 nan 0.000 0.459 171 A N 1.399 124.133 122.820 -0.143 0.000 1.933 171 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 171 A C 2.183 179.657 177.584 -0.183 0.000 1.175 171 A CA 1.601 53.482 52.037 -0.261 0.000 0.628 171 A CB -0.550 18.146 19.000 -0.507 0.000 0.814 171 A HN 0.327 nan 8.150 nan 0.000 0.444 172 E N -0.055 120.075 120.200 -0.118 0.000 2.072 172 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 172 E C 1.962 178.528 176.600 -0.056 0.000 0.985 172 E CA 1.314 57.665 56.400 -0.081 0.000 0.801 172 E CB -0.219 29.452 29.700 -0.049 0.000 0.750 172 E HN 0.619 nan 8.360 nan 0.000 0.452 173 Q N 0.240 120.017 119.800 -0.038 0.000 2.167 173 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 173 Q C 2.430 178.419 176.000 -0.019 0.000 0.970 173 Q CA 0.695 56.487 55.803 -0.018 0.000 0.855 173 Q CB -0.359 28.380 28.738 0.001 0.000 0.911 173 Q HN 0.370 nan 8.270 nan 0.000 0.438 174 L N -0.573 120.631 121.223 -0.032 0.000 2.478 174 L HA 0.077 4.417 4.340 -0.000 0.000 0.223 174 L C 1.089 177.934 176.870 -0.042 0.000 1.140 174 L CA 0.625 55.449 54.840 -0.027 0.000 0.842 174 L CB -0.285 41.755 42.059 -0.032 0.000 0.953 174 L HN 0.413 nan 8.230 nan 0.000 0.452 175 G N -0.147 108.618 108.800 -0.058 0.000 2.131 175 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 175 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 175 G C 0.684 175.536 174.900 -0.080 0.000 0.990 175 G CA 0.305 45.370 45.100 -0.058 0.000 0.671 175 G HN 0.335 nan 8.290 nan 0.000 0.521 176 I N -0.627 119.871 120.570 -0.120 0.000 2.494 176 I HA 0.131 4.301 4.170 -0.000 0.000 0.250 176 I C 1.157 177.163 176.117 -0.185 0.000 1.112 176 I CA 0.634 61.840 61.300 -0.156 0.000 1.438 176 I CB 0.138 38.008 38.000 -0.216 0.000 1.111 176 I HN 0.072 nan 8.210 nan 0.000 0.431 177 V N 2.147 121.937 119.914 -0.207 0.000 2.472 177 V HA 0.191 4.311 4.120 -0.000 0.000 0.290 177 V C 0.694 176.731 176.094 -0.096 0.000 1.037 177 V CA -0.463 61.733 62.300 -0.174 0.000 0.908 177 V CB 1.631 33.333 31.823 -0.201 0.000 0.985 177 V HN 0.233 nan 8.190 nan 0.000 0.454 178 N N 3.298 121.957 118.700 -0.067 0.000 2.290 178 N HA 0.123 4.863 4.740 -0.000 0.000 0.179 178 N C 0.410 175.900 175.510 -0.033 0.000 1.016 178 N CA 0.663 53.687 53.050 -0.044 0.000 0.871 178 N CB 0.445 38.913 38.487 -0.033 0.000 0.987 178 N HN 0.549 nan 8.380 nan 0.000 0.431 179 R N -0.037 120.445 120.500 -0.030 0.000 2.643 179 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 179 R C -1.464 174.827 176.300 -0.014 0.000 1.037 179 R CA -0.533 55.555 56.100 -0.020 0.000 0.894 179 R CB 2.651 32.943 30.300 -0.014 0.000 1.238 179 R HN -0.227 nan 8.270 nan 0.000 0.459 180 V N 2.807 122.715 119.914 -0.010 0.000 2.495 180 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 180 V C -0.335 175.756 176.094 -0.005 0.000 1.031 180 V CA -0.678 61.619 62.300 -0.004 0.000 0.871 180 V CB 1.759 33.581 31.823 -0.002 0.000 0.988 180 V HN 0.620 nan 8.190 nan 0.000 0.432 181 V N 1.363 121.274 119.914 -0.005 0.000 3.114 181 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 181 V C 0.064 176.154 176.094 -0.007 0.000 1.168 181 V CA -0.731 61.566 62.300 -0.005 0.000 1.015 181 V CB 1.899 33.719 31.823 -0.004 0.000 1.050 181 V HN 0.969 nan 8.190 nan 0.000 0.433 182 S N 1.239 116.935 115.700 -0.006 0.000 2.558 182 S HA 0.214 4.684 4.470 -0.000 0.000 0.287 182 S C -1.563 173.032 174.600 -0.008 0.000 1.321 182 S CA 0.375 58.571 58.200 -0.007 0.000 1.048 182 S CB 0.406 63.603 63.200 -0.005 0.000 0.844 182 S HN 0.766 nan 8.310 nan 0.000 0.512 183 P HA -0.187 nan 4.420 nan 0.000 0.216 183 P C 1.647 178.944 177.300 -0.004 0.000 1.153 183 P CA 1.546 64.640 63.100 -0.010 0.000 0.858 183 P CB -0.053 31.640 31.700 -0.013 0.000 0.789 184 E N -0.168 120.030 120.200 -0.003 0.000 2.347 184 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 184 E C 1.561 178.162 176.600 0.001 0.000 1.008 184 E CA 1.024 57.423 56.400 -0.001 0.000 0.852 184 E CB -0.960 28.739 29.700 -0.001 0.000 0.783 184 E HN 0.328 nan 8.360 nan 0.000 0.505 185 L N 0.475 121.698 121.223 -0.000 0.000 2.640 185 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 185 L C 2.061 178.932 176.870 0.001 0.000 1.123 185 L CA -0.273 54.567 54.840 0.000 0.000 0.900 185 L CB -0.026 42.033 42.059 -0.001 0.000 1.146 185 L HN 0.045 nan 8.230 nan 0.000 0.484 186 L N 0.536 121.760 121.223 0.001 0.000 1.963 186 L HA -0.267 4.073 4.340 -0.000 0.000 0.220 186 L C 2.494 179.369 176.870 0.007 0.000 1.076 186 L CA 2.175 57.017 54.840 0.003 0.000 0.772 186 L CB -0.317 41.745 42.059 0.004 0.000 0.892 186 L HN 0.194 nan 8.230 nan 0.000 0.435 187 M N -0.742 118.864 119.600 0.011 0.000 2.159 187 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 187 M C 2.262 178.566 176.300 0.007 0.000 1.063 187 M CA 1.754 57.062 55.300 0.013 0.000 1.110 187 M CB -1.404 31.205 32.600 0.015 0.000 1.374 187 M HN 0.510 nan 8.290 nan 0.000 0.411 188 E N 0.178 120.380 120.200 0.005 0.000 2.051 188 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 188 E C 1.796 178.397 176.600 0.001 0.000 0.991 188 E CA 1.140 57.542 56.400 0.003 0.000 0.799 188 E CB 0.226 29.927 29.700 0.002 0.000 0.748 188 E HN 0.348 nan 8.360 nan 0.000 0.449 189 E N 0.014 120.215 120.200 0.001 0.000 2.072 189 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 189 E C 2.215 178.814 176.600 -0.001 0.000 0.985 189 E CA 1.483 57.883 56.400 -0.000 0.000 0.801 189 E CB -0.491 29.209 29.700 -0.001 0.000 0.750 189 E HN 0.293 nan 8.360 nan 0.000 0.452 190 T N 1.557 116.111 114.554 0.001 0.000 2.746 190 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 190 T C 1.830 176.529 174.700 -0.002 0.000 1.039 190 T CA 1.128 63.229 62.100 0.001 0.000 1.142 190 T CB -0.048 68.826 68.868 0.009 0.000 0.866 190 T HN 0.045 nan 8.240 nan 0.000 0.444 191 M N 0.789 120.387 119.600 -0.003 0.000 2.229 191 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 191 M C 2.298 178.593 176.300 -0.009 0.000 1.063 191 M CA 1.162 56.457 55.300 -0.008 0.000 1.114 191 M CB -1.015 31.581 32.600 -0.007 0.000 1.387 191 M HN 0.198 nan 8.290 nan 0.000 0.420 192 R N 0.392 120.889 120.500 -0.005 0.000 2.081 192 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 192 R C 2.221 178.518 176.300 -0.004 0.000 1.131 192 R CA 1.285 57.383 56.100 -0.003 0.000 0.960 192 R CB -0.370 29.929 30.300 -0.001 0.000 0.856 192 R HN 0.268 nan 8.270 nan 0.000 0.436 193 L N 0.843 122.063 121.223 -0.005 0.000 2.017 193 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 193 L C 2.307 179.171 176.870 -0.009 0.000 1.073 193 L CA 2.251 57.088 54.840 -0.005 0.000 0.745 193 L CB -0.772 41.283 42.059 -0.006 0.000 0.894 193 L HN 0.234 nan 8.230 nan 0.000 0.432 194 A N -0.405 122.408 122.820 -0.013 0.000 1.908 194 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 194 A C 2.347 179.919 177.584 -0.021 0.000 1.181 194 A CA 1.636 53.661 52.037 -0.020 0.000 0.627 194 A CB -1.666 17.316 19.000 -0.029 0.000 0.818 194 A HN 0.559 nan 8.150 nan 0.000 0.445 195 G N -0.634 108.157 108.800 -0.016 0.000 2.418 195 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 195 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 195 G C 1.734 176.631 174.900 -0.004 0.000 1.158 195 G CA 1.063 46.156 45.100 -0.012 0.000 0.771 195 G HN 0.588 nan 8.290 nan 0.000 0.545 196 R N -0.013 120.486 120.500 -0.001 0.000 2.081 196 R HA 0.080 4.420 4.340 -0.000 0.000 0.235 196 R C 2.471 178.773 176.300 0.003 0.000 1.131 196 R CA 0.972 57.075 56.100 0.006 0.000 0.960 196 R CB -0.339 29.965 30.300 0.005 0.000 0.856 196 R HN 0.393 nan 8.270 nan 0.000 0.436 197 L N 0.267 121.487 121.223 -0.006 0.000 2.141 197 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 197 L C 2.548 179.409 176.870 -0.015 0.000 1.094 197 L CA 1.020 55.852 54.840 -0.014 0.000 0.763 197 L CB -0.456 41.592 42.059 -0.018 0.000 0.908 197 L HN 0.305 nan 8.230 nan 0.000 0.437 198 A N -0.684 122.129 122.820 -0.013 0.000 2.172 198 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 198 A C 1.970 179.558 177.584 0.007 0.000 1.154 198 A CA 1.106 53.136 52.037 -0.012 0.000 0.701 198 A CB -0.199 18.791 19.000 -0.018 0.000 0.789 198 A HN 0.316 nan 8.150 nan 0.000 0.465 199 E N -0.066 120.145 120.200 0.019 0.000 2.452 199 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 199 E C 0.275 176.922 176.600 0.079 0.000 1.022 199 E CA 0.136 56.570 56.400 0.056 0.000 0.890 199 E CB 0.010 29.744 29.700 0.057 0.000 0.918 199 E HN 0.576 nan 8.360 nan 0.000 0.496 200 Q N 0.901 120.707 119.800 0.010 0.000 2.368 200 Q HA 0.231 4.571 4.340 -0.000 0.000 0.237 200 Q C -2.256 173.640 176.000 -0.173 0.000 0.987 200 Q CA -2.126 53.635 55.803 -0.069 0.000 0.896 200 Q CB -0.291 28.396 28.738 -0.084 0.000 1.241 200 Q HN -0.093 nan 8.270 nan 0.000 0.485 201 P HA 0.007 nan 4.420 nan 0.000 0.261 201 P C -1.902 175.252 177.300 -0.243 0.000 1.203 201 P CA -0.689 62.103 63.100 -0.514 0.000 0.767 201 P CB 0.177 31.367 31.700 -0.850 0.000 0.785 202 P HA -0.178 nan 4.420 nan 0.000 0.216 202 P C 1.377 178.627 177.300 -0.084 0.000 1.153 202 P CA 1.334 64.385 63.100 -0.082 0.000 0.858 202 P CB -0.089 31.585 31.700 -0.043 0.000 0.789 203 L N -1.287 119.876 121.223 -0.100 0.000 2.056 203 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 203 L C 2.483 179.292 176.870 -0.101 0.000 1.078 203 L CA 1.536 56.322 54.840 -0.088 0.000 0.749 203 L CB -1.094 40.909 42.059 -0.094 0.000 0.901 203 L HN -0.043 nan 8.230 nan 0.000 0.433 204 A N 0.116 122.847 122.820 -0.149 0.000 1.877 204 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 204 A C 2.225 179.753 177.584 -0.093 0.000 1.186 204 A CA 1.381 53.334 52.037 -0.140 0.000 0.620 204 A CB -0.689 18.189 19.000 -0.204 0.000 0.822 204 A HN 0.346 nan 8.150 nan 0.000 0.443 205 L N -1.157 120.009 121.223 -0.094 0.000 2.017 205 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 205 L C 2.834 179.683 176.870 -0.035 0.000 1.073 205 L CA 1.921 56.725 54.840 -0.060 0.000 0.745 205 L CB -0.653 41.372 42.059 -0.057 0.000 0.894 205 L HN 0.499 nan 8.230 nan 0.000 0.432 206 R N 0.343 120.823 120.500 -0.033 0.000 2.082 206 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 206 R C 2.285 178.587 176.300 0.003 0.000 1.136 206 R CA 1.650 57.743 56.100 -0.011 0.000 0.935 206 R CB -0.184 30.108 30.300 -0.013 0.000 0.842 206 R HN 0.163 nan 8.270 nan 0.000 0.430 207 L N 0.694 121.912 121.223 -0.009 0.000 2.217 207 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 207 L C 2.170 179.056 176.870 0.027 0.000 1.107 207 L CA 1.322 56.167 54.840 0.008 0.000 0.783 207 L CB -0.368 41.674 42.059 -0.029 0.000 0.919 207 L HN 0.279 nan 8.230 nan 0.000 0.442 208 I N -0.728 119.844 120.570 0.004 0.000 2.315 208 I HA -0.292 3.877 4.170 -0.000 0.000 0.248 208 I C 2.524 178.649 176.117 0.013 0.000 1.117 208 I CA 0.999 62.304 61.300 0.008 0.000 1.404 208 I CB -0.216 37.776 38.000 -0.012 0.000 1.071 208 I HN 0.273 nan 8.210 nan 0.000 0.419 209 K N 1.341 121.746 120.400 0.008 0.000 2.057 209 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 209 K C 1.884 178.490 176.600 0.010 0.000 1.049 209 K CA 1.547 57.836 56.287 0.005 0.000 0.931 209 K CB 0.011 32.514 32.500 0.005 0.000 0.714 209 K HN 0.325 nan 8.250 nan 0.000 0.440 210 E N 0.079 120.307 120.200 0.048 0.000 2.077 210 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 210 E C 2.033 178.654 176.600 0.035 0.000 0.989 210 E CA 1.030 57.471 56.400 0.069 0.000 0.800 210 E CB -0.139 29.698 29.700 0.228 0.000 0.746 210 E HN 0.450 nan 8.360 nan 0.000 0.452 211 A N 1.106 124.004 122.820 0.130 0.000 1.877 211 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 211 A C 2.534 180.085 177.584 -0.055 0.000 1.186 211 A CA 1.295 53.385 52.037 0.088 0.000 0.620 211 A CB -0.765 18.293 19.000 0.096 0.000 0.822 211 A HN 0.120 nan 8.150 nan 0.000 0.443 212 V N 0.147 120.038 119.914 -0.037 0.000 2.332 212 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 212 V C 2.632 178.675 176.094 -0.084 0.000 1.055 212 V CA 2.288 64.557 62.300 -0.052 0.000 1.038 212 V CB -0.946 30.858 31.823 -0.031 0.000 0.651 212 V HN 0.656 nan 8.190 nan 0.000 0.450 213 Q N -0.477 119.261 119.800 -0.102 0.000 2.124 213 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 213 Q C 2.280 178.161 176.000 -0.199 0.000 0.977 213 Q CA 1.025 56.756 55.803 -0.120 0.000 0.850 213 Q CB -0.162 28.512 28.738 -0.107 0.000 0.901 213 Q HN 0.489 nan 8.270 nan 0.000 0.429 214 K N 0.479 120.654 120.400 -0.375 0.000 2.167 214 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 214 K C 1.934 178.336 176.600 -0.330 0.000 1.052 214 K CA 0.987 56.873 56.287 -0.668 0.000 0.956 214 K CB -0.362 31.323 32.500 -1.358 0.000 0.735 214 K HN 0.151 nan 8.250 nan 0.000 0.451 215 A N 1.236 123.938 122.820 -0.196 0.000 1.933 215 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 215 A C 2.466 180.034 177.584 -0.028 0.000 1.175 215 A CA 1.450 53.440 52.037 -0.077 0.000 0.628 215 A CB -0.652 18.314 19.000 -0.058 0.000 0.814 215 A HN 0.044 nan 8.150 nan 0.000 0.444 216 V N 0.502 120.393 119.914 -0.039 0.000 2.343 216 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 216 V C 2.061 178.162 176.094 0.012 0.000 1.051 216 V CA 2.373 64.662 62.300 -0.018 0.000 1.036 216 V CB -0.600 31.206 31.823 -0.029 0.000 0.654 216 V HN 0.575 nan 8.190 nan 0.000 0.451 217 D N -2.287 118.143 120.400 0.051 0.000 2.355 217 D HA 0.023 4.662 4.640 -0.000 0.000 0.233 217 D C 0.678 177.065 176.300 0.146 0.000 0.997 217 D CA 0.147 54.204 54.000 0.094 0.000 0.920 217 D CB -0.408 40.469 40.800 0.129 0.000 1.063 217 D HN 0.331 nan 8.370 nan 0.000 0.465 218 Y N 1.821 122.080 120.300 -0.067 0.000 2.903 218 Y HA 0.054 4.604 4.550 0.000 0.000 0.338 218 Y C -1.605 174.282 175.900 -0.022 0.000 1.265 218 Y CA -1.181 56.889 58.100 -0.051 0.000 1.532 218 Y CB -0.747 37.670 38.460 -0.071 0.000 1.293 218 Y HN -0.087 nan 8.280 nan 0.000 0.609 219 P HA -0.002 nan 4.420 nan 0.000 0.271 219 P C 0.666 178.045 177.300 0.132 0.000 1.218 219 P CA -0.397 62.755 63.100 0.087 0.000 0.780 219 P CB 0.723 32.459 31.700 0.060 0.000 0.901 220 L N 3.653 124.941 121.223 0.108 0.000 1.997 220 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 220 L C 2.047 179.001 176.870 0.140 0.000 1.074 220 L CA 2.096 56.999 54.840 0.106 0.000 0.763 220 L CB -1.526 40.585 42.059 0.086 0.000 0.890 220 L HN 0.394 nan 8.230 nan 0.000 0.434 221 Y N 0.463 120.787 120.300 0.040 0.000 2.114 221 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 221 Y C 2.498 178.440 175.900 0.071 0.000 1.165 221 Y CA 2.265 60.388 58.100 0.040 0.000 1.148 221 Y CB -0.197 38.278 38.460 0.025 0.000 0.972 221 Y HN 0.342 nan 8.280 nan 0.000 0.504 222 E N -0.545 119.717 120.200 0.104 0.000 2.150 222 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 222 E C 2.452 179.177 176.600 0.208 0.000 0.985 222 E CA 0.980 57.435 56.400 0.091 0.000 0.814 222 E CB -0.856 28.924 29.700 0.134 0.000 0.752 222 E HN 0.610 nan 8.360 nan 0.000 0.466 223 G N 0.726 109.656 108.800 0.216 0.000 2.408 223 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 223 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 223 G C 1.663 176.582 174.900 0.031 0.000 1.150 223 G CA 0.566 45.729 45.100 0.104 0.000 0.776 223 G HN 0.163 nan 8.290 nan 0.000 0.542 224 M N 0.061 119.647 119.600 -0.023 0.000 2.229 224 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 224 M C 2.752 178.969 176.300 -0.139 0.000 1.063 224 M CA 0.839 56.089 55.300 -0.084 0.000 1.114 224 M CB -0.149 32.392 32.600 -0.098 0.000 1.387 224 M HN 0.150 nan 8.290 nan 0.000 0.420 225 Q N -0.382 119.316 119.800 -0.170 0.000 2.084 225 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 225 Q C 1.985 177.936 176.000 -0.082 0.000 0.978 225 Q CA 1.714 57.411 55.803 -0.176 0.000 0.844 225 Q CB -0.497 28.137 28.738 -0.174 0.000 0.898 225 Q HN 0.522 nan 8.270 nan 0.000 0.426 226 F N 1.793 121.668 119.950 -0.124 0.000 2.146 226 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 226 F C 2.400 178.108 175.800 -0.153 0.000 1.096 226 F CA 1.575 59.502 58.000 -0.123 0.000 1.275 226 F CB -0.057 38.841 39.000 -0.170 0.000 1.008 226 F HN 0.115 nan 8.300 nan 0.000 0.480 227 E N 0.972 121.165 120.200 -0.011 0.000 2.049 227 E HA -0.321 4.029 4.350 -0.000 0.000 0.198 227 E C 2.430 178.905 176.600 -0.208 0.000 1.007 227 E CA 2.017 58.368 56.400 -0.082 0.000 0.809 227 E CB -0.319 29.356 29.700 -0.041 0.000 0.749 227 E HN 0.576 nan 8.360 nan 0.000 0.450 228 R N 0.151 120.482 120.500 -0.282 0.000 2.120 228 R HA -0.095 4.244 4.340 -0.000 0.000 0.234 228 R C 2.074 177.943 176.300 -0.719 0.000 1.123 228 R CA 1.037 56.873 56.100 -0.440 0.000 0.975 228 R CB -0.257 29.754 30.300 -0.482 0.000 0.866 228 R HN -0.020 nan 8.270 nan 0.000 0.446 229 K N 0.963 121.002 120.400 -0.603 0.000 2.097 229 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 229 K C 1.598 177.988 176.600 -0.350 0.000 1.049 229 K CA 1.178 57.152 56.287 -0.522 0.000 0.933 229 K CB -0.348 31.921 32.500 -0.385 0.000 0.717 229 K HN 0.244 nan 8.250 nan 0.000 0.442 230 N N 0.561 119.032 118.700 -0.382 0.000 2.188 230 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 230 N C 1.570 177.060 175.510 -0.035 0.000 1.018 230 N CA 0.551 53.462 53.050 -0.231 0.000 0.858 230 N CB -0.371 37.961 38.487 -0.258 0.000 0.989 230 N HN 0.086 nan 8.380 nan 0.000 0.426 231 F N 1.076 120.932 119.950 -0.158 0.000 2.069 231 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 231 F C 1.816 177.773 175.800 0.262 0.000 1.113 231 F CA 1.498 59.517 58.000 0.032 0.000 1.214 231 F CB -0.495 38.488 39.000 -0.029 0.000 0.978 231 F HN 0.011 nan 8.300 nan 0.000 0.474 232 Y N 0.560 120.967 120.300 0.179 0.000 2.081 232 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 232 Y C 2.583 178.523 175.900 0.068 0.000 1.163 232 Y CA 1.203 59.343 58.100 0.066 0.000 1.135 232 Y CB -1.573 36.903 38.460 0.026 0.000 0.970 232 Y HN 0.111 nan 8.280 nan 0.000 0.498 233 L N -0.652 120.680 121.223 0.182 0.000 2.081 233 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 233 L C 2.351 179.247 176.870 0.042 0.000 1.080 233 L CA 1.090 55.978 54.840 0.080 0.000 0.754 233 L CB -0.734 41.330 42.059 0.007 0.000 0.893 233 L HN 0.236 nan 8.230 nan 0.000 0.433 234 L N -1.558 119.668 121.223 0.005 0.000 2.191 234 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 234 L C 1.853 178.602 176.870 -0.202 0.000 1.103 234 L CA 0.944 55.702 54.840 -0.135 0.000 0.769 234 L CB -0.363 41.542 42.059 -0.257 0.000 0.908 234 L HN 0.159 nan 8.230 nan 0.000 0.438 235 F N -0.391 119.461 119.950 -0.162 0.000 2.816 235 F HA 0.045 4.572 4.527 -0.000 0.000 0.302 235 F C 1.943 177.698 175.800 -0.074 0.000 1.178 235 F CA 0.472 58.393 58.000 -0.131 0.000 1.421 235 F CB -0.448 38.465 39.000 -0.144 0.000 1.114 235 F HN -0.015 nan 8.300 nan 0.000 0.573 236 A N -0.941 121.911 122.820 0.053 0.000 2.303 236 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 236 A C 1.132 178.711 177.584 -0.008 0.000 1.205 236 A CA 0.214 52.269 52.037 0.030 0.000 0.875 236 A CB -0.387 18.631 19.000 0.029 0.000 0.910 236 A HN 0.180 nan 8.150 nan 0.000 0.501 237 S N -0.688 114.983 115.700 -0.048 0.000 2.578 237 S HA 0.384 4.853 4.470 -0.000 0.000 0.283 237 S C 0.369 174.939 174.600 -0.051 0.000 1.195 237 S CA -0.310 57.858 58.200 -0.054 0.000 1.050 237 S CB 1.343 64.493 63.200 -0.083 0.000 1.012 237 S HN 0.349 nan 8.310 nan 0.000 0.511 238 E N 1.044 121.233 120.200 -0.018 0.000 2.150 238 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 238 E C 0.753 177.367 176.600 0.023 0.000 0.985 238 E CA 1.135 57.535 56.400 0.000 0.000 0.814 238 E CB -0.107 29.601 29.700 0.013 0.000 0.752 238 E HN 0.686 nan 8.360 nan 0.000 0.466 239 D N 0.527 120.954 120.400 0.045 0.000 2.178 239 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 239 D C 1.887 178.243 176.300 0.094 0.000 0.980 239 D CA 0.822 54.921 54.000 0.165 0.000 0.842 239 D CB -0.149 40.695 40.800 0.074 0.000 0.948 239 D HN 0.127 nan 8.370 nan 0.000 0.472 240 Q N 0.836 120.577 119.800 -0.099 0.000 2.046 240 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 240 Q C 1.693 177.603 176.000 -0.150 0.000 0.975 240 Q CA 1.082 56.737 55.803 -0.246 0.000 0.836 240 Q CB 0.100 28.517 28.738 -0.536 0.000 0.896 240 Q HN 0.053 nan 8.270 nan 0.000 0.428 241 K N 0.899 121.243 120.400 -0.094 0.000 2.032 241 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 241 K C 2.031 178.634 176.600 0.005 0.000 1.048 241 K CA 1.748 58.015 56.287 -0.033 0.000 0.927 241 K CB -0.408 32.086 32.500 -0.011 0.000 0.712 241 K HN 0.255 nan 8.250 nan 0.000 0.441 242 E N 0.365 120.579 120.200 0.023 0.000 2.072 242 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 242 E C 2.010 178.629 176.600 0.031 0.000 0.985 242 E CA 1.752 58.157 56.400 0.008 0.000 0.801 242 E CB -0.717 28.969 29.700 -0.023 0.000 0.750 242 E HN 0.293 nan 8.360 nan 0.000 0.452 243 G N 0.384 109.288 108.800 0.174 0.000 2.440 243 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 243 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 243 G C 1.659 176.647 174.900 0.146 0.000 1.154 243 G CA 1.267 46.528 45.100 0.268 0.000 0.767 243 G HN 0.290 nan 8.290 nan 0.000 0.552 244 M N 0.437 120.086 119.600 0.082 0.000 2.236 244 M HA 0.154 4.634 4.480 -0.000 0.000 0.266 244 M C 3.058 179.451 176.300 0.155 0.000 1.070 244 M CA 0.995 56.359 55.300 0.108 0.000 1.137 244 M CB -0.100 32.530 32.600 0.049 0.000 1.378 244 M HN 0.302 nan 8.290 nan 0.000 0.426 245 A N 0.824 123.698 122.820 0.089 0.000 1.877 245 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 245 A C 2.387 180.009 177.584 0.064 0.000 1.186 245 A CA 1.993 54.070 52.037 0.067 0.000 0.620 245 A CB -0.928 18.090 19.000 0.029 0.000 0.822 245 A HN 0.471 nan 8.150 nan 0.000 0.443 246 A N -1.165 121.687 122.820 0.053 0.000 1.902 246 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 246 A C 2.064 179.696 177.584 0.080 0.000 1.181 246 A CA 1.682 53.737 52.037 0.029 0.000 0.623 246 A CB -0.766 18.221 19.000 -0.022 0.000 0.818 246 A HN 0.729 nan 8.150 nan 0.000 0.443 247 F N 0.625 120.576 119.950 0.001 0.000 2.126 247 F HA -0.126 4.401 4.527 0.000 0.000 0.299 247 F C 1.752 177.560 175.800 0.013 0.000 1.096 247 F CA 1.781 59.790 58.000 0.016 0.000 1.255 247 F CB -0.174 38.846 39.000 0.034 0.000 0.997 247 F HN 0.132 nan 8.300 nan 0.000 0.479 248 L N -0.465 120.794 121.223 0.059 0.000 2.395 248 L HA -0.025 4.314 4.340 -0.000 0.000 0.218 248 L C 1.325 178.149 176.870 -0.076 0.000 1.130 248 L CA 0.872 55.688 54.840 -0.041 0.000 0.826 248 L CB -0.457 41.652 42.059 0.084 0.000 0.941 248 L HN 0.130 nan 8.230 nan 0.000 0.451 249 E N -0.167 120.001 120.200 -0.054 0.000 2.501 249 E HA 0.044 4.394 4.350 -0.000 0.000 0.200 249 E C -0.392 176.165 176.600 -0.071 0.000 1.016 249 E CA -0.241 56.129 56.400 -0.052 0.000 0.921 249 E CB 0.445 30.129 29.700 -0.026 0.000 1.034 249 E HN 0.070 nan 8.360 nan 0.000 0.468 250 K N 1.225 121.556 120.400 -0.113 0.000 3.311 250 K HA -0.269 4.051 4.320 -0.000 0.000 0.270 250 K C -0.482 176.079 176.600 -0.064 0.000 0.927 250 K CA 0.791 57.013 56.287 -0.109 0.000 0.706 250 K CB -1.706 30.732 32.500 -0.104 0.000 1.418 250 K HN 0.327 nan 8.250 nan 0.000 0.459 251 R N -1.340 119.131 120.500 -0.049 0.000 2.808 251 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 251 R C -0.979 175.294 176.300 -0.045 0.000 0.995 251 R CA -1.383 54.691 56.100 -0.044 0.000 0.917 251 R CB 1.397 31.670 30.300 -0.046 0.000 1.217 251 R HN -0.025 nan 8.270 nan 0.000 0.471 252 K N 2.448 122.815 120.400 -0.055 0.000 2.416 252 K HA 0.172 4.492 4.320 -0.000 0.000 0.283 252 K C -1.955 174.558 176.600 -0.145 0.000 1.037 252 K CA -1.315 54.928 56.287 -0.075 0.000 0.995 252 K CB 0.605 33.066 32.500 -0.065 0.000 0.938 252 K HN 0.449 nan 8.250 nan 0.000 0.475 253 P HA 0.113 nan 4.420 nan 0.000 0.275 253 P C -0.814 176.103 177.300 -0.638 0.000 1.227 253 P CA -0.339 62.469 63.100 -0.486 0.000 0.781 253 P CB 0.802 32.105 31.700 -0.662 0.000 0.906 254 R N 2.862 123.002 120.500 -0.600 0.000 2.363 254 R HA 0.386 4.726 4.340 -0.000 0.000 0.297 254 R C -0.270 175.813 176.300 -0.361 0.000 1.208 254 R CA -0.657 55.202 56.100 -0.401 0.000 1.121 254 R CB -0.349 29.835 30.300 -0.193 0.000 1.124 254 R HN 0.373 nan 8.270 nan 0.000 0.561 255 F N 0.756 120.695 119.950 -0.018 0.000 2.375 255 F HA 0.260 4.787 4.527 0.000 0.000 0.313 255 F C 1.591 177.378 175.800 -0.022 0.000 1.176 255 F CA -0.315 57.669 58.000 -0.025 0.000 1.142 255 F CB 0.812 39.794 39.000 -0.029 0.000 1.275 255 F HN 0.290 nan 8.300 nan 0.000 0.544 256 Q N -0.166 119.749 119.800 0.192 0.000 1.988 256 Q HA 0.242 4.582 4.340 -0.000 0.000 0.202 256 Q C 0.572 176.608 176.000 0.060 0.000 0.760 256 Q CA 0.295 56.152 55.803 0.091 0.000 0.940 256 Q CB 1.475 30.246 28.738 0.055 0.000 1.214 256 Q HN 1.021 nan 8.270 nan 0.000 0.432 257 G N 2.487 111.319 108.800 0.053 0.000 2.212 257 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.255 257 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.255 257 G C -0.152 174.750 174.900 0.003 0.000 1.062 257 G CA 0.925 46.031 45.100 0.009 0.000 0.815 257 G HN 0.314 nan 8.290 nan 0.000 0.497 258 K N 0.000 120.404 120.400 0.006 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 258 K CB 0.000 32.505 32.500 0.008 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543