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 3bio_1_B DATA FIRST_RESID 5 DATA SEQUENCE KKIRAAIVGY GNIGRYALQA LREAPDFEIA GIVRRNPAXX XXXXQPFRVV DATA SEQUENCE SDIEQLESVD VALVCSPSRE VERTALEILK KGICTADSFD IHDGILALRR DATA SEQUENCE SLGDAAGKSG AAAVIASGWD PGSDSVVRTL XQAIVPKGIT YTNFGPGXSX DATA SEQUENCE GHTVAVKAID GVKAALSXTI PLGTGVHRRX VYVELLPGHN LEEVSAAIKA DATA SEQUENCE DEYFVHDETH VIQVDEVDAL IDXGHGVRXV RKGVSGSTQN QRXSFDXEIN DATA SEQUENCE NPALTGQVLV CAARAAXRQQ PGAYTLQEIP VIDLLPGDRE QWIGKLC 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.571 176.600 -0.048 0.000 0.988 5 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 5 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 6 K N 1.660 122.036 120.400 -0.040 0.000 2.414 6 K HA 0.256 4.576 4.320 -0.000 0.000 0.272 6 K C -0.114 176.422 176.600 -0.106 0.000 0.993 6 K CA -0.059 56.188 56.287 -0.066 0.000 0.964 6 K CB 0.240 32.734 32.500 -0.010 0.000 0.925 6 K HN 0.304 nan 8.250 nan 0.000 0.487 7 I N 3.751 124.181 120.570 -0.233 0.000 2.471 7 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 7 I C 0.596 176.681 176.117 -0.052 0.000 1.079 7 I CA -0.033 61.114 61.300 -0.254 0.000 1.398 7 I CB 0.628 38.225 38.000 -0.672 0.000 1.403 7 I HN 0.213 nan 8.210 nan 0.000 0.530 8 R N 5.743 126.257 120.500 0.024 0.000 2.196 8 R HA 0.603 4.943 4.340 -0.000 0.000 0.340 8 R C -0.452 175.928 176.300 0.132 0.000 1.043 8 R CA -0.389 55.763 56.100 0.087 0.000 0.883 8 R CB 1.068 31.400 30.300 0.054 0.000 1.078 8 R HN 0.726 nan 8.270 nan 0.000 0.462 9 A N 2.223 125.157 122.820 0.190 0.000 2.337 9 A HA 0.766 5.086 4.320 -0.000 0.000 0.329 9 A C -0.684 176.937 177.584 0.061 0.000 1.146 9 A CA -0.618 51.518 52.037 0.165 0.000 0.800 9 A CB 1.602 20.739 19.000 0.230 0.000 1.220 9 A HN 0.717 nan 8.150 nan 0.000 0.472 10 A N 2.187 125.030 122.820 0.038 0.000 2.324 10 A HA 0.704 5.024 4.320 -0.000 0.000 0.330 10 A C -0.398 177.180 177.584 -0.010 0.000 1.165 10 A CA -0.510 51.530 52.037 0.005 0.000 0.813 10 A CB 0.478 19.489 19.000 0.017 0.000 1.197 10 A HN 0.666 nan 8.150 nan 0.000 0.484 11 I N 2.459 123.011 120.570 -0.029 0.000 2.353 11 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 11 I C -0.465 175.666 176.117 0.024 0.000 0.992 11 I CA -0.234 61.065 61.300 -0.002 0.000 1.268 11 I CB 1.214 39.221 38.000 0.011 0.000 1.387 11 I HN 0.265 nan 8.210 nan 0.000 0.478 12 V N 4.800 124.736 119.914 0.037 0.000 2.378 12 V HA 0.740 4.860 4.120 -0.000 0.000 0.288 12 V C 0.285 176.413 176.094 0.058 0.000 1.016 12 V CA -0.532 61.793 62.300 0.042 0.000 0.840 12 V CB 1.115 32.957 31.823 0.032 0.000 0.994 12 V HN 1.058 nan 8.190 nan 0.000 0.431 13 G N 3.949 112.796 108.800 0.077 0.000 3.436 13 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.685 13 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.685 13 G C -1.025 173.962 174.900 0.144 0.000 1.039 13 G CA -0.567 44.586 45.100 0.089 0.000 0.879 13 G HN 0.977 nan 8.290 nan 0.000 0.478 14 Y N 3.375 123.677 120.300 0.004 0.000 2.723 14 Y HA 0.531 5.081 4.550 -0.000 0.000 0.374 14 Y C 1.160 177.066 175.900 0.010 0.000 1.062 14 Y CA 0.161 58.262 58.100 0.002 0.000 1.321 14 Y CB 0.080 38.540 38.460 -0.001 0.000 1.405 14 Y HN 0.804 nan 8.280 nan 0.000 0.583 15 G N 0.774 109.501 108.800 -0.122 0.000 2.630 15 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.223 15 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.223 15 G C 0.679 175.455 174.900 -0.207 0.000 1.434 15 G CA -0.334 44.687 45.100 -0.133 0.000 1.057 15 G HN 0.360 nan 8.290 nan 0.000 0.570 16 N N -0.711 117.936 118.700 -0.088 0.000 2.069 16 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 16 N C 2.274 177.816 175.510 0.055 0.000 1.031 16 N CA 1.084 54.127 53.050 -0.011 0.000 0.852 16 N CB -0.214 38.306 38.487 0.056 0.000 1.018 16 N HN 0.439 nan 8.380 nan 0.000 0.423 17 I N -0.354 120.229 120.570 0.021 0.000 2.252 17 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 17 I C 2.290 178.420 176.117 0.022 0.000 1.102 17 I CA 1.083 62.412 61.300 0.048 0.000 1.385 17 I CB -0.704 37.304 38.000 0.013 0.000 1.064 17 I HN 0.205 nan 8.210 nan 0.000 0.414 18 G N 0.991 109.755 108.800 -0.060 0.000 2.469 18 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 18 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 18 G C 1.791 176.612 174.900 -0.132 0.000 1.150 18 G CA 0.784 45.845 45.100 -0.066 0.000 0.763 18 G HN 0.290 nan 8.290 nan 0.000 0.561 19 R N -0.652 119.599 120.500 -0.414 0.000 2.083 19 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 19 R C 2.246 178.458 176.300 -0.145 0.000 1.137 19 R CA 1.591 57.468 56.100 -0.373 0.000 0.951 19 R CB -0.548 29.465 30.300 -0.479 0.000 0.851 19 R HN 0.449 nan 8.270 nan 0.000 0.434 20 Y N 0.148 120.399 120.300 -0.082 0.000 2.395 20 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 20 Y C 2.438 178.316 175.900 -0.037 0.000 1.123 20 Y CA 1.032 59.109 58.100 -0.039 0.000 1.227 20 Y CB -0.190 38.253 38.460 -0.028 0.000 1.012 20 Y HN 0.263 nan 8.280 nan 0.000 0.552 21 A N -0.256 122.622 122.820 0.097 0.000 1.898 21 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 21 A C 2.122 179.687 177.584 -0.032 0.000 1.181 21 A CA 1.479 53.525 52.037 0.016 0.000 0.620 21 A CB -0.973 18.026 19.000 -0.000 0.000 0.819 21 A HN 0.405 nan 8.150 nan 0.000 0.442 22 L N -0.053 121.163 121.223 -0.011 0.000 2.046 22 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 22 L C 2.487 179.324 176.870 -0.055 0.000 1.077 22 L CA 2.309 57.111 54.840 -0.064 0.000 0.747 22 L CB -0.757 41.302 42.059 -0.001 0.000 0.896 22 L HN 0.510 nan 8.230 nan 0.000 0.432 23 Q N -0.987 118.806 119.800 -0.011 0.000 2.084 23 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 23 Q C 2.238 178.243 176.000 0.008 0.000 0.978 23 Q CA 1.688 57.495 55.803 0.007 0.000 0.844 23 Q CB -0.348 28.394 28.738 0.007 0.000 0.898 23 Q HN 0.694 nan 8.270 nan 0.000 0.426 24 A N 0.689 123.509 122.820 -0.000 0.000 1.898 24 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 24 A C 2.045 179.576 177.584 -0.088 0.000 1.181 24 A CA 0.949 52.970 52.037 -0.027 0.000 0.620 24 A CB -0.600 18.383 19.000 -0.030 0.000 0.819 24 A HN 0.281 nan 8.150 nan 0.000 0.442 25 L N -1.262 119.870 121.223 -0.150 0.000 2.046 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 25 L C 2.824 179.660 176.870 -0.057 0.000 1.077 25 L CA 1.634 56.346 54.840 -0.213 0.000 0.747 25 L CB -0.432 41.481 42.059 -0.245 0.000 0.896 25 L HN 0.403 nan 8.230 nan 0.000 0.432 26 R N -0.134 120.352 120.500 -0.022 0.000 2.105 26 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 26 R C 1.959 178.301 176.300 0.070 0.000 1.135 26 R CA 1.249 57.381 56.100 0.053 0.000 0.967 26 R CB 0.091 30.439 30.300 0.081 0.000 0.861 26 R HN 0.331 nan 8.270 nan 0.000 0.442 27 E N -0.255 119.975 120.200 0.051 0.000 2.442 27 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 27 E C -0.013 176.636 176.600 0.082 0.000 1.030 27 E CA 0.243 56.681 56.400 0.064 0.000 0.869 27 E CB 0.405 30.136 29.700 0.053 0.000 0.857 27 E HN 0.248 nan 8.360 nan 0.000 0.505 28 A N 3.440 126.314 122.820 0.090 0.000 2.454 28 A HA 0.203 4.523 4.320 -0.000 0.000 0.260 28 A C -1.337 176.367 177.584 0.200 0.000 1.106 28 A CA -1.014 51.120 52.037 0.162 0.000 0.780 28 A CB 0.310 19.440 19.000 0.218 0.000 1.044 28 A HN -0.102 nan 8.150 nan 0.000 0.498 29 P HA -0.064 nan 4.420 nan 0.000 0.229 29 P C 0.196 177.571 177.300 0.124 0.000 1.160 29 P CA 0.984 64.164 63.100 0.135 0.000 0.777 29 P CB 0.188 31.955 31.700 0.111 0.000 0.814 30 D N -1.453 119.032 120.400 0.142 0.000 2.340 30 D HA 0.047 4.687 4.640 -0.000 0.000 0.217 30 D C -0.043 176.181 176.300 -0.127 0.000 1.081 30 D CA -0.335 53.666 54.000 0.002 0.000 0.842 30 D CB -0.526 40.239 40.800 -0.060 0.000 0.934 30 D HN 0.110 nan 8.370 nan 0.000 0.511 31 F N 0.644 120.616 119.950 0.036 0.000 2.538 31 F HA 0.434 4.961 4.527 -0.000 0.000 0.325 31 F C 0.281 176.102 175.800 0.035 0.000 1.066 31 F CA -1.159 56.858 58.000 0.029 0.000 0.946 31 F CB 2.319 41.331 39.000 0.021 0.000 1.199 31 F HN -0.268 nan 8.300 nan 0.000 0.473 32 E N 2.212 122.555 120.200 0.238 0.000 2.248 32 E HA 0.504 4.854 4.350 -0.000 0.000 0.267 32 E C -1.411 175.284 176.600 0.158 0.000 0.877 32 E CA -0.634 55.864 56.400 0.164 0.000 0.759 32 E CB 1.438 31.202 29.700 0.107 0.000 1.182 32 E HN 0.542 nan 8.360 nan 0.000 0.418 33 I N 4.485 125.132 120.570 0.128 0.000 2.322 33 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 33 I C 1.040 177.209 176.117 0.087 0.000 1.060 33 I CA -0.014 61.311 61.300 0.041 0.000 1.309 33 I CB 1.386 39.294 38.000 -0.153 0.000 1.415 33 I HN 0.743 nan 8.210 nan 0.000 0.492 34 A N 5.173 128.028 122.820 0.059 0.000 1.930 34 A HA 0.456 4.776 4.320 -0.000 0.000 0.215 34 A C 1.143 178.765 177.584 0.063 0.000 1.176 34 A CA 1.192 53.268 52.037 0.065 0.000 0.632 34 A CB -0.206 18.826 19.000 0.053 0.000 0.819 34 A HN 0.872 nan 8.150 nan 0.000 0.445 35 G N -2.230 106.582 108.800 0.020 0.000 2.343 35 G HA2 0.420 4.380 3.960 -0.000 0.000 0.289 35 G HA3 0.420 4.380 3.960 -0.000 0.000 0.289 35 G C -1.892 172.980 174.900 -0.046 0.000 1.295 35 G CA -0.523 44.587 45.100 0.017 0.000 0.869 35 G HN 0.286 nan 8.290 nan 0.000 0.522 36 I N 0.216 120.761 120.570 -0.042 0.000 2.436 36 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 36 I C 0.021 176.121 176.117 -0.027 0.000 1.010 36 I CA -0.867 60.393 61.300 -0.067 0.000 1.098 36 I CB 1.996 39.897 38.000 -0.165 0.000 1.266 36 I HN 0.330 nan 8.210 nan 0.000 0.434 37 V N 6.706 126.618 119.914 -0.002 0.000 2.350 37 V HA 0.521 4.641 4.120 -0.000 0.000 0.276 37 V C 0.166 176.276 176.094 0.026 0.000 1.028 37 V CA -0.630 61.677 62.300 0.012 0.000 0.860 37 V CB 1.131 32.965 31.823 0.018 0.000 0.990 37 V HN 0.611 nan 8.190 nan 0.000 0.453 38 R N 2.966 123.480 120.500 0.023 0.000 2.562 38 R HA 0.507 4.847 4.340 -0.000 0.000 0.298 38 R C 0.733 177.053 176.300 0.034 0.000 0.961 38 R CA -0.813 55.311 56.100 0.040 0.000 0.881 38 R CB 1.583 31.902 30.300 0.031 0.000 1.159 38 R HN 0.742 nan 8.270 nan 0.000 0.450 39 R N 0.873 121.397 120.500 0.041 0.000 2.140 39 R HA 0.166 4.506 4.340 -0.000 0.000 0.213 39 R C 0.011 176.328 176.300 0.029 0.000 1.059 39 R CA 0.642 56.761 56.100 0.032 0.000 1.000 39 R CB -0.035 30.284 30.300 0.031 0.000 0.910 39 R HN 0.326 nan 8.270 nan 0.000 0.455 40 N N 2.239 120.961 118.700 0.035 0.000 2.609 40 N HA 0.272 5.012 4.740 -0.000 0.000 0.234 40 N C -2.524 173.005 175.510 0.032 0.000 1.001 40 N CA -1.524 51.545 53.050 0.032 0.000 0.926 40 N CB 1.261 39.769 38.487 0.034 0.000 1.130 40 N HN 0.032 nan 8.380 nan 0.000 0.510 41 P HA 0.093 nan 4.420 nan 0.000 0.262 41 P C -0.644 176.669 177.300 0.021 0.000 1.182 41 P CA 0.171 63.282 63.100 0.019 0.000 0.761 41 P CB 0.678 32.387 31.700 0.014 0.000 0.795 50 P HA 0.164 nan 4.420 nan 0.000 0.245 50 P C -0.186 176.716 177.300 -0.664 0.000 1.212 50 P CA 0.675 63.424 63.100 -0.585 0.000 0.774 50 P CB -0.040 31.167 31.700 -0.822 0.000 0.999 51 F N -0.049 119.877 119.950 -0.040 0.000 2.523 51 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 51 F C 1.086 176.858 175.800 -0.047 0.000 1.061 51 F CA -1.408 56.567 58.000 -0.042 0.000 0.967 51 F CB 0.947 39.911 39.000 -0.059 0.000 1.218 51 F HN -0.452 nan 8.300 nan 0.000 0.480 52 R N 1.001 121.598 120.500 0.162 0.000 2.389 52 R HA 0.512 4.852 4.340 -0.000 0.000 0.295 52 R C -1.296 175.035 176.300 0.052 0.000 1.075 52 R CA -0.461 55.683 56.100 0.073 0.000 1.005 52 R CB 0.725 31.059 30.300 0.057 0.000 0.987 52 R HN 0.358 nan 8.270 nan 0.000 0.452 53 V N 4.557 124.482 119.914 0.018 0.000 2.376 53 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 53 V C 0.184 176.276 176.094 -0.004 0.000 1.015 53 V CA -0.677 61.616 62.300 -0.011 0.000 0.834 53 V CB 1.423 33.225 31.823 -0.036 0.000 1.001 53 V HN 0.644 nan 8.190 nan 0.000 0.428 54 V N 2.243 122.156 119.914 -0.001 0.000 3.126 54 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 54 V C 0.738 176.836 176.094 0.007 0.000 1.138 54 V CA 0.070 62.373 62.300 0.005 0.000 1.034 54 V CB 2.046 33.875 31.823 0.010 0.000 1.075 54 V HN 0.731 nan 8.190 nan 0.000 0.442 55 S N -1.161 114.544 115.700 0.010 0.000 2.535 55 S HA 0.231 4.701 4.470 -0.000 0.000 0.214 55 S C 0.214 174.822 174.600 0.013 0.000 0.980 55 S CA 0.434 58.642 58.200 0.012 0.000 0.907 55 S CB -0.211 62.996 63.200 0.012 0.000 0.790 55 S HN 0.966 nan 8.310 nan 0.000 0.510 56 D N 0.361 120.768 120.400 0.012 0.000 2.936 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.238 56 D C 0.417 176.726 176.300 0.014 0.000 1.248 56 D CA -0.564 53.444 54.000 0.013 0.000 0.903 56 D CB 1.727 42.534 40.800 0.011 0.000 1.544 56 D HN 0.082 nan 8.370 nan 0.000 0.543 57 I N 2.964 123.543 120.570 0.015 0.000 2.423 57 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 57 I C 1.718 177.845 176.117 0.016 0.000 1.151 57 I CA 1.206 62.516 61.300 0.016 0.000 1.421 57 I CB 0.293 38.303 38.000 0.018 0.000 1.079 57 I HN 0.451 nan 8.210 nan 0.000 0.431 58 E N 0.045 120.254 120.200 0.014 0.000 2.333 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 58 E C 1.833 178.441 176.600 0.014 0.000 1.007 58 E CA 0.844 57.252 56.400 0.013 0.000 0.845 58 E CB -0.024 29.683 29.700 0.011 0.000 0.766 58 E HN 0.686 nan 8.360 nan 0.000 0.507 59 Q N -0.062 119.746 119.800 0.014 0.000 2.432 59 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 59 Q C 0.573 176.584 176.000 0.017 0.000 0.945 59 Q CA 0.206 56.018 55.803 0.014 0.000 0.924 59 Q CB 0.328 29.073 28.738 0.012 0.000 1.016 59 Q HN 0.179 nan 8.270 nan 0.000 0.503 60 L N 1.058 122.292 121.223 0.020 0.000 2.421 60 L HA 0.225 4.565 4.340 -0.000 0.000 0.263 60 L C 0.351 177.236 176.870 0.024 0.000 1.122 60 L CA -0.598 54.257 54.840 0.025 0.000 0.804 60 L CB 0.708 42.783 42.059 0.027 0.000 1.150 60 L HN 0.045 nan 8.230 nan 0.000 0.457 61 E N 0.533 120.749 120.200 0.028 0.000 2.191 61 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 61 E C -0.196 176.420 176.600 0.027 0.000 0.972 61 E CA -0.352 56.063 56.400 0.025 0.000 0.804 61 E CB 1.632 31.346 29.700 0.024 0.000 1.110 61 E HN 0.577 nan 8.360 nan 0.000 0.394 62 S N 0.213 115.927 115.700 0.022 0.000 3.447 62 S HA -0.138 4.332 4.470 -0.000 0.000 0.371 62 S C 0.188 174.804 174.600 0.027 0.000 0.951 62 S CA 0.152 58.364 58.200 0.022 0.000 1.269 62 S CB -1.227 61.985 63.200 0.019 0.000 0.919 62 S HN 0.345 nan 8.310 nan 0.000 0.516 63 V N 1.932 121.863 119.914 0.029 0.000 2.488 63 V HA 0.109 4.229 4.120 -0.000 0.000 0.277 63 V C 1.348 177.463 176.094 0.035 0.000 1.046 63 V CA -0.142 62.180 62.300 0.037 0.000 0.986 63 V CB 1.348 33.192 31.823 0.035 0.000 0.989 63 V HN 0.472 nan 8.190 nan 0.000 0.475 64 D N 2.691 123.116 120.400 0.042 0.000 2.201 64 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 64 D C 0.279 176.609 176.300 0.050 0.000 0.961 64 D CA 1.093 55.114 54.000 0.035 0.000 0.861 64 D CB 1.122 41.935 40.800 0.020 0.000 0.997 64 D HN 0.354 nan 8.370 nan 0.000 0.486 65 V N -0.187 119.772 119.914 0.075 0.000 2.932 65 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 65 V C -1.796 174.346 176.094 0.080 0.000 1.147 65 V CA -0.806 61.546 62.300 0.087 0.000 0.951 65 V CB 2.033 33.935 31.823 0.132 0.000 1.031 65 V HN 0.081 nan 8.190 nan 0.000 0.426 66 A N 6.018 128.874 122.820 0.059 0.000 2.318 66 A HA 0.854 5.174 4.320 -0.000 0.000 0.324 66 A C -1.265 176.342 177.584 0.037 0.000 1.170 66 A CA -0.518 51.544 52.037 0.043 0.000 0.810 66 A CB 1.138 20.158 19.000 0.033 0.000 1.198 66 A HN 0.825 nan 8.150 nan 0.000 0.484 67 L N 3.237 124.473 121.223 0.021 0.000 2.282 67 L HA 0.268 4.608 4.340 -0.000 0.000 0.287 67 L C -0.087 176.794 176.870 0.018 0.000 1.075 67 L CA 0.133 54.979 54.840 0.010 0.000 0.839 67 L CB 1.088 43.135 42.059 -0.022 0.000 1.219 67 L HN 0.430 nan 8.230 nan 0.000 0.434 68 V N 3.021 122.950 119.914 0.025 0.000 2.370 68 V HA 0.004 4.124 4.120 -0.000 0.000 0.257 68 V C 0.625 176.737 176.094 0.031 0.000 1.064 68 V CA -0.084 62.234 62.300 0.030 0.000 0.975 68 V CB 0.379 32.221 31.823 0.032 0.000 1.067 68 V HN 0.912 nan 8.190 nan 0.000 0.485 69 C N 3.435 122.754 119.300 0.030 0.000 2.668 69 C HA 0.239 4.699 4.460 -0.000 0.000 0.301 69 C C 1.440 176.443 174.990 0.022 0.000 1.351 69 C CA -0.621 58.411 59.018 0.024 0.000 1.757 69 C CB -1.559 26.195 27.740 0.024 0.000 2.179 69 C HN 0.827 nan 8.230 nan 0.000 0.586 70 S N 2.391 118.108 115.700 0.029 0.000 2.600 70 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 70 S C -2.375 172.236 174.600 0.018 0.000 1.325 70 S CA -0.491 57.725 58.200 0.028 0.000 1.002 70 S CB -0.148 63.074 63.200 0.036 0.000 0.921 70 S HN 0.239 nan 8.310 nan 0.000 0.554 71 P HA 0.164 nan 4.420 nan 0.000 0.267 71 P C 0.443 177.748 177.300 0.008 0.000 1.200 71 P CA 0.082 63.176 63.100 -0.009 0.000 0.772 71 P CB 0.314 32.009 31.700 -0.008 0.000 0.855 72 S N 1.909 117.583 115.700 -0.044 0.000 2.380 72 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 72 S C 1.524 176.201 174.600 0.128 0.000 1.043 72 S CA 1.424 59.598 58.200 -0.043 0.000 1.038 72 S CB -0.450 62.504 63.200 -0.410 0.000 0.872 72 S HN 0.480 nan 8.310 nan 0.000 0.456 73 R N 0.648 121.181 120.500 0.054 0.000 2.316 73 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 73 R C 1.494 177.847 176.300 0.088 0.000 1.029 73 R CA 0.662 56.818 56.100 0.094 0.000 1.018 73 R CB -0.025 30.299 30.300 0.040 0.000 0.888 73 R HN 0.502 nan 8.270 nan 0.000 0.471 74 E N -0.402 119.845 120.200 0.077 0.000 2.489 74 E HA 0.016 4.366 4.350 -0.000 0.000 0.204 74 E C 1.448 178.086 176.600 0.063 0.000 1.006 74 E CA -0.062 56.372 56.400 0.057 0.000 0.936 74 E CB 0.659 30.382 29.700 0.039 0.000 1.002 74 E HN 0.024 nan 8.360 nan 0.000 0.488 75 V N 1.716 121.693 119.914 0.106 0.000 2.343 75 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 75 V C 2.364 178.468 176.094 0.017 0.000 1.051 75 V CA 2.132 64.484 62.300 0.087 0.000 1.036 75 V CB -0.287 31.648 31.823 0.186 0.000 0.654 75 V HN 0.309 nan 8.190 nan 0.000 0.451 76 E N 0.277 120.471 120.200 -0.011 0.000 2.051 76 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 76 E C 2.468 179.049 176.600 -0.032 0.000 0.991 76 E CA 1.526 57.886 56.400 -0.067 0.000 0.799 76 E CB -0.134 29.509 29.700 -0.095 0.000 0.748 76 E HN 0.471 nan 8.360 nan 0.000 0.449 77 R N -0.255 120.240 120.500 -0.009 0.000 2.096 77 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 77 R C 2.181 178.481 176.300 -0.000 0.000 1.127 77 R CA 1.926 58.023 56.100 -0.004 0.000 0.968 77 R CB -0.225 30.078 30.300 0.005 0.000 0.861 77 R HN 0.161 nan 8.270 nan 0.000 0.440 78 T N 0.386 114.944 114.554 0.007 0.000 2.737 78 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 78 T C 1.808 176.512 174.700 0.006 0.000 1.038 78 T CA 1.368 63.475 62.100 0.011 0.000 1.144 78 T CB -0.268 68.612 68.868 0.021 0.000 0.866 78 T HN 0.445 nan 8.240 nan 0.000 0.434 79 A N 1.064 123.884 122.820 -0.001 0.000 1.930 79 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 79 A C 2.315 179.892 177.584 -0.011 0.000 1.175 79 A CA 0.916 52.950 52.037 -0.006 0.000 0.627 79 A CB -0.813 18.176 19.000 -0.018 0.000 0.815 79 A HN 0.448 nan 8.150 nan 0.000 0.443 80 L N -0.500 120.712 121.223 -0.019 0.000 2.042 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 80 L C 2.660 179.525 176.870 -0.009 0.000 1.076 80 L CA 1.429 56.257 54.840 -0.019 0.000 0.749 80 L CB -0.497 41.548 42.059 -0.023 0.000 0.893 80 L HN 0.376 nan 8.230 nan 0.000 0.432 81 E N 0.060 120.258 120.200 -0.004 0.000 2.106 81 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 81 E C 2.235 178.838 176.600 0.004 0.000 0.984 81 E CA 1.136 57.536 56.400 0.001 0.000 0.806 81 E CB -0.075 29.627 29.700 0.004 0.000 0.750 81 E HN 0.541 nan 8.360 nan 0.000 0.458 82 I N 0.659 121.233 120.570 0.006 0.000 2.233 82 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 82 I C 2.426 178.549 176.117 0.010 0.000 1.093 82 I CA 0.744 62.050 61.300 0.011 0.000 1.380 82 I CB -0.270 37.739 38.000 0.015 0.000 1.067 82 I HN 0.027 nan 8.210 nan 0.000 0.413 83 L N 0.570 121.796 121.223 0.006 0.000 2.079 83 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 83 L C 2.458 179.330 176.870 0.004 0.000 1.081 83 L CA 1.474 56.318 54.840 0.006 0.000 0.752 83 L CB -0.619 41.439 42.059 -0.002 0.000 0.896 83 L HN 0.175 nan 8.230 nan 0.000 0.433 84 K N 0.382 120.782 120.400 0.001 0.000 2.211 84 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 84 K C 1.655 178.257 176.600 0.004 0.000 1.047 84 K CA 1.160 57.447 56.287 0.000 0.000 0.935 84 K CB -0.059 32.440 32.500 -0.002 0.000 0.728 84 K HN 0.344 nan 8.250 nan 0.000 0.452 85 K N -0.433 119.971 120.400 0.007 0.000 2.444 85 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 85 K C 0.760 177.366 176.600 0.011 0.000 1.024 85 K CA 0.471 56.763 56.287 0.009 0.000 1.077 85 K CB 0.634 33.140 32.500 0.010 0.000 0.833 85 K HN 0.286 nan 8.250 nan 0.000 0.517 86 G N 1.892 110.699 108.800 0.011 0.000 2.136 86 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 86 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 86 G C 0.012 174.923 174.900 0.018 0.000 0.989 86 G CA -0.212 44.896 45.100 0.014 0.000 0.682 86 G HN 0.258 nan 8.290 nan 0.000 0.522 87 I N 0.736 121.318 120.570 0.020 0.000 2.359 87 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 87 I C 1.287 177.422 176.117 0.031 0.000 0.987 87 I CA -1.056 60.259 61.300 0.026 0.000 1.225 87 I CB 1.263 39.279 38.000 0.026 0.000 1.366 87 I HN 0.107 nan 8.210 nan 0.000 0.466 88 C N 3.823 123.146 119.300 0.039 0.000 2.700 88 C HA 0.423 4.883 4.460 -0.000 0.000 0.397 88 C C 0.887 175.906 174.990 0.049 0.000 1.301 88 C CA -0.178 58.868 59.018 0.047 0.000 2.219 88 C CB 0.151 27.924 27.740 0.054 0.000 2.699 88 C HN 0.845 nan 8.230 nan 0.000 0.669 89 T N -0.385 114.199 114.554 0.050 0.000 2.900 89 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 89 T C -0.870 173.861 174.700 0.052 0.000 1.044 89 T CA -0.534 61.593 62.100 0.045 0.000 0.995 89 T CB 1.748 70.633 68.868 0.028 0.000 1.072 89 T HN 1.099 nan 8.240 nan 0.000 0.473 90 A N 2.310 125.158 122.820 0.047 0.000 2.356 90 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 90 A C -0.874 176.731 177.584 0.036 0.000 1.075 90 A CA -0.798 51.265 52.037 0.044 0.000 0.746 90 A CB 1.070 20.096 19.000 0.044 0.000 1.221 90 A HN 1.124 nan 8.150 nan 0.000 0.443 91 D N -0.289 120.134 120.400 0.039 0.000 2.552 91 D HA 0.528 5.168 4.640 -0.000 0.000 0.239 91 D C 0.006 176.337 176.300 0.052 0.000 1.139 91 D CA -0.016 54.012 54.000 0.046 0.000 0.914 91 D CB 1.511 42.345 40.800 0.056 0.000 1.461 91 D HN 0.316 nan 8.370 nan 0.000 0.462 92 S N 0.240 115.968 115.700 0.048 0.000 2.562 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.246 92 S C -0.060 174.547 174.600 0.013 0.000 1.056 92 S CA -0.889 57.320 58.200 0.015 0.000 1.042 92 S CB -0.908 62.279 63.200 -0.022 0.000 0.822 92 S HN 0.455 nan 8.310 nan 0.000 0.465 93 F N 4.455 124.354 119.950 -0.086 0.000 2.537 93 F HA 0.006 4.533 4.527 -0.000 0.000 0.402 93 F C 0.786 176.488 175.800 -0.164 0.000 1.005 93 F CA 0.461 58.399 58.000 -0.103 0.000 1.203 93 F CB 0.623 39.575 39.000 -0.080 0.000 0.955 93 F HN 0.426 nan 8.300 nan 0.000 0.547 94 D N 5.376 125.388 120.400 -0.646 0.000 2.440 94 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 94 D C 0.139 176.041 176.300 -0.663 0.000 1.150 94 D CA 0.158 53.814 54.000 -0.574 0.000 0.832 94 D CB -0.630 39.901 40.800 -0.447 0.000 0.992 94 D HN 0.465 nan 8.370 nan 0.000 0.502 95 I N 1.962 122.002 120.570 -0.884 0.000 2.281 95 I HA 0.098 4.268 4.170 -0.000 0.000 0.293 95 I C 1.373 177.381 176.117 -0.182 0.000 1.085 95 I CA -0.607 60.394 61.300 -0.498 0.000 1.257 95 I CB 0.499 38.196 38.000 -0.506 0.000 1.430 95 I HN -0.048 nan 8.210 nan 0.000 0.489 96 H N 3.700 122.721 119.070 -0.082 0.000 2.353 96 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 96 H C 0.974 176.330 175.328 0.046 0.000 1.103 96 H CA 1.818 57.866 56.048 0.000 0.000 1.293 96 H CB 0.229 29.982 29.762 -0.016 0.000 1.372 96 H HN 0.598 nan 8.280 nan 0.000 0.501 97 D N -0.356 120.136 120.400 0.153 0.000 2.348 97 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 97 D C 2.064 178.433 176.300 0.115 0.000 0.970 97 D CA 0.656 54.717 54.000 0.103 0.000 0.889 97 D CB -0.352 40.482 40.800 0.056 0.000 0.912 97 D HN 0.434 nan 8.370 nan 0.000 0.524 98 G N -0.197 108.722 108.800 0.198 0.000 3.088 98 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 98 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 98 G C 1.506 176.507 174.900 0.168 0.000 1.159 98 G CA -0.246 45.003 45.100 0.248 0.000 0.760 98 G HN 0.215 nan 8.290 nan 0.000 0.550 99 I N 0.229 120.903 120.570 0.173 0.000 2.252 99 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 99 I C 2.572 178.668 176.117 -0.035 0.000 1.102 99 I CA 0.721 62.056 61.300 0.059 0.000 1.385 99 I CB -0.050 38.012 38.000 0.103 0.000 1.064 99 I HN 0.129 nan 8.210 nan 0.000 0.414 100 L N 0.471 121.690 121.223 -0.006 0.000 2.046 100 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 100 L C 2.872 179.707 176.870 -0.059 0.000 1.077 100 L CA 1.375 56.197 54.840 -0.029 0.000 0.747 100 L CB -0.707 41.345 42.059 -0.011 0.000 0.896 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 A N -0.050 122.737 122.820 -0.056 0.000 1.883 101 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 101 A C 2.207 179.713 177.584 -0.131 0.000 1.186 101 A CA 1.892 53.883 52.037 -0.075 0.000 0.624 101 A CB -0.753 18.217 19.000 -0.050 0.000 0.822 101 A HN 0.332 nan 8.150 nan 0.000 0.444 102 L N -0.193 120.901 121.223 -0.216 0.000 2.046 102 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 102 L C 2.478 179.220 176.870 -0.214 0.000 1.077 102 L CA 2.449 57.100 54.840 -0.314 0.000 0.747 102 L CB -0.595 41.091 42.059 -0.622 0.000 0.896 102 L HN 0.486 nan 8.230 nan 0.000 0.432 103 R N -0.791 119.607 120.500 -0.170 0.000 2.081 103 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 103 R C 2.441 178.666 176.300 -0.126 0.000 1.131 103 R CA 1.470 57.487 56.100 -0.137 0.000 0.960 103 R CB -0.169 30.066 30.300 -0.109 0.000 0.856 103 R HN 0.343 nan 8.270 nan 0.000 0.436 104 R N -0.471 119.965 120.500 -0.106 0.000 2.081 104 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 104 R C 2.553 178.800 176.300 -0.088 0.000 1.131 104 R CA 1.695 57.742 56.100 -0.089 0.000 0.960 104 R CB -0.348 29.910 30.300 -0.070 0.000 0.856 104 R HN 0.194 nan 8.270 nan 0.000 0.436 105 S N 0.684 116.326 115.700 -0.097 0.000 2.345 105 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 105 S C 1.972 176.521 174.600 -0.084 0.000 1.031 105 S CA 0.750 58.899 58.200 -0.086 0.000 0.984 105 S CB -0.061 63.081 63.200 -0.096 0.000 0.874 105 S HN 0.187 nan 8.310 nan 0.000 0.451 106 L N 0.863 122.025 121.223 -0.102 0.000 2.141 106 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 106 L C 2.808 179.627 176.870 -0.085 0.000 1.094 106 L CA 1.093 55.880 54.840 -0.088 0.000 0.763 106 L CB -1.184 40.817 42.059 -0.096 0.000 0.908 106 L HN 0.479 nan 8.230 nan 0.000 0.437 107 G N 0.172 108.906 108.800 -0.109 0.000 2.418 107 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 107 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 107 G C 1.177 176.024 174.900 -0.088 0.000 1.158 107 G CA 1.150 46.176 45.100 -0.124 0.000 0.771 107 G HN 0.402 nan 8.290 nan 0.000 0.545 108 D N 0.537 120.894 120.400 -0.072 0.000 2.097 108 D HA 0.027 4.667 4.640 -0.000 0.000 0.195 108 D C 2.713 178.988 176.300 -0.041 0.000 0.989 108 D CA 1.564 55.533 54.000 -0.053 0.000 0.827 108 D CB -0.299 40.472 40.800 -0.048 0.000 0.966 108 D HN 0.229 nan 8.370 nan 0.000 0.456 109 A N 0.532 123.328 122.820 -0.041 0.000 1.877 109 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 109 A C 2.394 179.965 177.584 -0.022 0.000 1.186 109 A CA 2.310 54.330 52.037 -0.029 0.000 0.620 109 A CB -1.223 17.759 19.000 -0.029 0.000 0.822 109 A HN 0.353 nan 8.150 nan 0.000 0.443 110 A N -0.555 122.249 122.820 -0.026 0.000 1.902 110 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 110 A C 2.426 180.005 177.584 -0.007 0.000 1.181 110 A CA 1.953 53.983 52.037 -0.012 0.000 0.623 110 A CB -1.419 17.574 19.000 -0.012 0.000 0.818 110 A HN 0.787 nan 8.150 nan 0.000 0.443 111 G N -0.515 108.272 108.800 -0.021 0.000 2.432 111 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 111 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 111 G C 1.634 176.529 174.900 -0.008 0.000 1.135 111 G CA 1.094 46.185 45.100 -0.015 0.000 0.767 111 G HN 0.589 nan 8.290 nan 0.000 0.550 112 K N 0.516 120.909 120.400 -0.011 0.000 2.296 112 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 112 K C 2.564 179.163 176.600 -0.003 0.000 1.048 112 K CA 1.159 57.442 56.287 -0.008 0.000 0.966 112 K CB 0.157 32.650 32.500 -0.011 0.000 0.754 112 K HN 0.453 nan 8.250 nan 0.000 0.466 113 S N -1.385 114.315 115.700 -0.000 0.000 2.511 113 S HA 0.180 4.650 4.470 -0.000 0.000 0.214 113 S C 1.379 175.985 174.600 0.009 0.000 0.997 113 S CA 0.251 58.453 58.200 0.004 0.000 0.908 113 S CB 0.793 63.996 63.200 0.005 0.000 0.803 113 S HN 0.337 nan 8.310 nan 0.000 0.504 114 G N 0.923 109.730 108.800 0.012 0.000 2.157 114 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.248 114 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.248 114 G C 0.282 175.198 174.900 0.027 0.000 0.979 114 G CA 0.052 45.163 45.100 0.018 0.000 0.650 114 G HN 1.206 nan 8.290 nan 0.000 0.529 115 A N -0.507 122.330 122.820 0.028 0.000 2.248 115 A HA 1.036 5.356 4.320 -0.000 0.000 0.316 115 A C 0.471 178.092 177.584 0.062 0.000 1.101 115 A CA 0.547 52.607 52.037 0.038 0.000 0.875 115 A CB 1.303 20.321 19.000 0.030 0.000 1.207 115 A HN 2.087 nan 8.150 nan 0.000 0.504 116 A N -0.721 122.148 122.820 0.081 0.000 2.371 116 A HA 0.745 5.065 4.320 -0.000 0.000 0.311 116 A C -0.251 177.404 177.584 0.119 0.000 1.068 116 A CA 0.059 52.182 52.037 0.144 0.000 0.744 116 A CB 1.184 20.292 19.000 0.180 0.000 1.239 116 A HN 2.166 nan 8.150 nan 0.000 0.435 117 A N 1.681 124.577 122.820 0.127 0.000 2.303 117 A HA 0.650 4.970 4.320 -0.000 0.000 0.320 117 A C -0.768 176.907 177.584 0.152 0.000 1.192 117 A CA -0.426 51.665 52.037 0.090 0.000 0.821 117 A CB 0.838 19.850 19.000 0.021 0.000 1.188 117 A HN 1.113 nan 8.150 nan 0.000 0.492 118 V N 5.016 125.003 119.914 0.122 0.000 2.347 118 V HA 0.440 4.560 4.120 -0.000 0.000 0.280 118 V C 0.144 176.282 176.094 0.072 0.000 1.021 118 V CA -0.241 62.134 62.300 0.125 0.000 0.847 118 V CB 0.739 32.617 31.823 0.092 0.000 0.990 118 V HN 0.816 nan 8.190 nan 0.000 0.444 119 I N 2.043 122.650 120.570 0.062 0.000 2.863 119 I HA 0.860 5.030 4.170 -0.000 0.000 0.311 119 I C 0.754 176.899 176.117 0.047 0.000 1.026 119 I CA -0.845 60.472 61.300 0.029 0.000 1.077 119 I CB 1.946 39.929 38.000 -0.027 0.000 1.262 119 I HN 0.816 nan 8.210 nan 0.000 0.461 120 A N 3.153 126.017 122.820 0.073 0.000 2.745 120 A HA -0.164 4.156 4.320 -0.000 0.000 0.296 120 A C 0.487 178.088 177.584 0.028 0.000 1.500 120 A CA 1.013 53.096 52.037 0.077 0.000 0.766 120 A CB -2.492 16.558 19.000 0.083 0.000 1.030 120 A HN 0.731 nan 8.150 nan 0.000 0.489 121 S N -0.073 115.645 115.700 0.031 0.000 2.835 121 S HA 0.517 4.987 4.470 -0.000 0.000 0.194 121 S C 1.060 175.674 174.600 0.024 0.000 1.364 121 S CA 0.104 58.322 58.200 0.030 0.000 1.167 121 S CB 0.319 63.542 63.200 0.037 0.000 1.223 121 S HN 1.238 nan 8.310 nan 0.000 0.512 122 G N 1.263 110.061 108.800 -0.002 0.000 2.945 122 G HA2 0.376 4.336 3.960 -0.000 0.000 0.156 122 G HA3 0.376 4.336 3.960 -0.000 0.000 0.156 122 G C 0.711 175.676 174.900 0.108 0.000 1.375 122 G CA -0.481 44.625 45.100 0.011 0.000 1.039 122 G HN 0.607 nan 8.290 nan 0.000 0.586 123 W N -1.448 119.846 121.300 -0.011 0.000 2.762 123 W HA 0.356 5.016 4.660 -0.000 0.000 0.265 123 W C -0.895 175.666 176.519 0.071 0.000 1.263 123 W CA 0.604 57.967 57.345 0.030 0.000 1.411 123 W CB 0.380 29.863 29.460 0.038 0.000 1.065 123 W HN 0.229 nan 8.180 nan 0.000 0.609 124 D N 1.669 121.876 120.400 -0.320 0.000 2.452 124 D HA 0.218 4.858 4.640 -0.000 0.000 0.226 124 D C -2.676 173.437 176.300 -0.311 0.000 1.366 124 D CA -1.316 52.600 54.000 -0.140 0.000 0.986 124 D CB 2.496 43.347 40.800 0.085 0.000 1.420 124 D HN -0.281 nan 8.370 nan 0.000 0.583 125 P HA 0.465 nan 4.420 nan 0.000 0.272 125 P C 0.565 177.834 177.300 -0.051 0.000 1.230 125 P CA 0.347 63.384 63.100 -0.106 0.000 0.788 125 P CB 1.487 33.052 31.700 -0.226 0.000 0.949 126 G N 0.537 109.355 108.800 0.031 0.000 1.954 126 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.169 126 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.169 126 G C 1.139 176.080 174.900 0.069 0.000 1.013 126 G CA 0.432 45.559 45.100 0.046 0.000 1.258 126 G HN 0.534 nan 8.290 nan 0.000 0.442 127 S N 0.792 116.556 115.700 0.107 0.000 2.368 127 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 127 S C 1.603 176.230 174.600 0.045 0.000 1.030 127 S CA 2.316 60.565 58.200 0.081 0.000 0.999 127 S CB -0.400 62.874 63.200 0.123 0.000 0.844 127 S HN 0.415 nan 8.310 nan 0.000 0.459 128 D N 1.942 122.423 120.400 0.135 0.000 2.178 128 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 128 D C 2.172 178.488 176.300 0.027 0.000 0.980 128 D CA 1.336 55.395 54.000 0.099 0.000 0.842 128 D CB -0.560 40.392 40.800 0.252 0.000 0.948 128 D HN 0.476 nan 8.370 nan 0.000 0.472 129 S N -0.165 115.570 115.700 0.058 0.000 2.383 129 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 129 S C 2.306 176.902 174.600 -0.006 0.000 1.030 129 S CA 0.603 58.828 58.200 0.042 0.000 1.002 129 S CB -0.250 62.988 63.200 0.063 0.000 0.829 129 S HN 0.114 nan 8.310 nan 0.000 0.467 130 V N 1.670 121.566 119.914 -0.030 0.000 2.261 130 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 130 V C 2.379 178.410 176.094 -0.105 0.000 1.047 130 V CA 1.531 63.797 62.300 -0.058 0.000 1.015 130 V CB -0.890 30.895 31.823 -0.063 0.000 0.642 130 V HN 0.361 nan 8.190 nan 0.000 0.446 131 V N -0.030 119.770 119.914 -0.191 0.000 2.287 131 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 131 V C 2.536 178.542 176.094 -0.147 0.000 1.053 131 V CA 2.512 64.652 62.300 -0.266 0.000 1.027 131 V CB -0.858 30.605 31.823 -0.600 0.000 0.646 131 V HN 0.452 nan 8.190 nan 0.000 0.447 132 R N -0.262 120.181 120.500 -0.096 0.000 2.096 132 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 132 R C 2.385 178.659 176.300 -0.044 0.000 1.127 132 R CA 1.999 58.068 56.100 -0.053 0.000 0.968 132 R CB -0.395 29.892 30.300 -0.022 0.000 0.861 132 R HN 0.581 nan 8.270 nan 0.000 0.440 133 T N 1.244 115.774 114.554 -0.039 0.000 2.812 133 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 133 T C 0.817 175.497 174.700 -0.033 0.000 1.042 133 T CA 0.507 62.590 62.100 -0.028 0.000 1.140 133 T CB -0.183 68.674 68.868 -0.017 0.000 0.870 133 T HN 0.062 nan 8.240 nan 0.000 0.445 137 A N 1.061 123.868 122.820 -0.022 0.000 1.897 137 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 137 A C 1.751 179.326 177.584 -0.014 0.000 1.181 137 A CA 1.480 53.507 52.037 -0.016 0.000 0.620 137 A CB -0.724 18.267 19.000 -0.014 0.000 0.821 137 A HN 0.626 nan 8.150 nan 0.000 0.443 138 I N -3.610 116.952 120.570 -0.015 0.000 3.419 138 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 138 I C -0.327 175.783 176.117 -0.010 0.000 1.268 138 I CA 0.453 61.746 61.300 -0.010 0.000 1.414 138 I CB 0.470 38.466 38.000 -0.008 0.000 1.074 138 I HN -0.067 nan 8.210 nan 0.000 0.457 139 V N 3.320 123.225 119.914 -0.015 0.000 2.383 139 V HA 0.315 4.435 4.120 -0.000 0.000 0.261 139 V C -1.870 174.210 176.094 -0.022 0.000 0.987 139 V CA -0.738 61.553 62.300 -0.016 0.000 0.853 139 V CB 0.826 32.638 31.823 -0.017 0.000 1.095 139 V HN 0.047 nan 8.190 nan 0.000 0.461 140 P HA -0.003 nan 4.420 nan 0.000 0.226 140 P C 0.354 177.638 177.300 -0.025 0.000 1.153 140 P CA 0.985 64.072 63.100 -0.021 0.000 0.777 140 P CB 0.368 32.059 31.700 -0.016 0.000 0.794 141 K N -0.201 120.185 120.400 -0.024 0.000 2.207 141 K HA 0.614 4.934 4.320 -0.000 0.000 0.255 141 K C 0.335 176.914 176.600 -0.035 0.000 0.941 141 K CA -0.457 55.813 56.287 -0.028 0.000 0.825 141 K CB 2.058 34.546 32.500 -0.020 0.000 1.119 141 K HN 0.023 nan 8.250 nan 0.000 0.430 142 G N 1.417 110.189 108.800 -0.046 0.000 2.315 142 G HA2 0.062 4.022 3.960 -0.000 0.000 0.296 142 G HA3 0.062 4.022 3.960 -0.000 0.000 0.296 142 G C -1.653 173.185 174.900 -0.104 0.000 1.289 142 G CA -1.066 43.998 45.100 -0.061 0.000 0.996 142 G HN 0.447 nan 8.290 nan 0.000 0.487 143 I N 0.401 120.875 120.570 -0.160 0.000 2.582 143 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 143 I C -0.220 175.654 176.117 -0.406 0.000 1.066 143 I CA -0.729 60.386 61.300 -0.309 0.000 1.053 143 I CB 2.659 40.411 38.000 -0.413 0.000 1.241 143 I HN 0.480 nan 8.210 nan 0.000 0.421 144 T N 4.567 118.878 114.554 -0.404 0.000 2.794 144 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 144 T C -1.090 173.359 174.700 -0.420 0.000 0.987 144 T CA -0.340 61.570 62.100 -0.317 0.000 0.993 144 T CB 0.614 69.392 68.868 -0.149 0.000 0.939 144 T HN 0.150 nan 8.240 nan 0.000 0.449 145 Y N 1.162 121.444 120.300 -0.030 0.000 2.364 145 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 145 Y C 0.700 176.559 175.900 -0.068 0.000 0.975 145 Y CA -1.019 57.054 58.100 -0.045 0.000 1.089 145 Y CB 1.691 40.123 38.460 -0.047 0.000 1.192 145 Y HN 0.487 nan 8.280 nan 0.000 0.454 146 T N 4.413 119.001 114.554 0.056 0.000 2.772 146 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 146 T C -0.575 173.988 174.700 -0.228 0.000 0.994 146 T CA -0.967 61.050 62.100 -0.139 0.000 0.951 146 T CB 0.093 68.831 68.868 -0.217 0.000 0.933 146 T HN 0.435 nan 8.240 nan 0.000 0.447 147 N N 3.115 121.671 118.700 -0.240 0.000 2.443 147 N HA 0.385 5.125 4.740 -0.000 0.000 0.269 147 N C -1.175 174.310 175.510 -0.042 0.000 0.985 147 N CA -0.419 52.583 53.050 -0.080 0.000 0.921 147 N CB 1.269 39.713 38.487 -0.072 0.000 1.195 147 N HN 0.355 nan 8.380 nan 0.000 0.492 148 F N 1.000 121.282 119.950 0.553 0.000 2.399 148 F HA 0.613 5.140 4.527 -0.000 0.000 0.334 148 F C 1.466 177.505 175.800 0.399 0.000 1.097 148 F CA 0.108 58.344 58.000 0.394 0.000 1.076 148 F CB 1.237 40.356 39.000 0.198 0.000 1.162 148 F HN 0.654 nan 8.300 nan 0.000 0.495 149 G N 2.659 111.857 108.800 0.663 0.000 2.627 149 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.214 149 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.214 149 G C -3.136 171.896 174.900 0.220 0.000 1.331 149 G CA -1.484 43.861 45.100 0.407 0.000 0.891 149 G HN 0.489 nan 8.290 nan 0.000 0.539 150 P HA 0.521 nan 4.420 nan 0.000 0.268 150 P C 0.587 177.790 177.300 -0.161 0.000 1.204 150 P CA 1.232 64.343 63.100 0.018 0.000 0.768 150 P CB 1.116 32.822 31.700 0.009 0.000 0.842 156 H N 1.239 120.232 119.070 -0.128 0.000 2.423 156 H HA 0.110 4.666 4.556 -0.000 0.000 0.297 156 H C 2.753 178.075 175.328 -0.011 0.000 1.075 156 H CA 2.103 58.060 56.048 -0.151 0.000 1.342 156 H CB 0.079 29.795 29.762 -0.076 0.000 1.395 156 H HN 0.343 nan 8.280 nan 0.000 0.530 157 T N -0.227 114.393 114.554 0.110 0.000 2.746 157 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 157 T C 2.295 176.988 174.700 -0.012 0.000 1.039 157 T CA 1.268 63.413 62.100 0.075 0.000 1.142 157 T CB -0.428 68.477 68.868 0.062 0.000 0.866 157 T HN 0.090 nan 8.240 nan 0.000 0.444 158 V N 1.808 121.675 119.914 -0.079 0.000 2.287 158 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 158 V C 2.889 178.881 176.094 -0.170 0.000 1.053 158 V CA 1.804 64.033 62.300 -0.119 0.000 1.027 158 V CB -1.229 30.512 31.823 -0.137 0.000 0.646 158 V HN 0.542 nan 8.190 nan 0.000 0.447 159 A N -0.339 122.289 122.820 -0.321 0.000 1.908 159 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 159 A C 2.364 179.901 177.584 -0.079 0.000 1.181 159 A CA 2.181 54.008 52.037 -0.350 0.000 0.627 159 A CB -0.653 17.854 19.000 -0.822 0.000 0.818 159 A HN 0.368 nan 8.150 nan 0.000 0.445 160 V N 0.057 119.976 119.914 0.008 0.000 2.427 160 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 160 V C 2.286 178.353 176.094 -0.046 0.000 1.051 160 V CA 2.155 64.447 62.300 -0.014 0.000 1.048 160 V CB -0.642 31.175 31.823 -0.011 0.000 0.666 160 V HN 0.534 nan 8.190 nan 0.000 0.456 161 K N 0.570 120.945 120.400 -0.042 0.000 2.283 161 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 161 K C 2.050 178.618 176.600 -0.052 0.000 1.048 161 K CA 1.199 57.459 56.287 -0.046 0.000 0.948 161 K CB -0.259 32.219 32.500 -0.037 0.000 0.742 161 K HN 0.481 nan 8.250 nan 0.000 0.458 162 A N 1.130 123.917 122.820 -0.055 0.000 2.167 162 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 162 A C 0.845 178.403 177.584 -0.042 0.000 1.151 162 A CA 0.260 52.269 52.037 -0.046 0.000 0.735 162 A CB -0.073 18.899 19.000 -0.047 0.000 0.802 162 A HN 0.045 nan 8.150 nan 0.000 0.467 163 I N 1.662 122.201 120.570 -0.051 0.000 2.529 163 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 163 I C -0.549 175.519 176.117 -0.080 0.000 1.082 163 I CA -0.475 60.793 61.300 -0.053 0.000 1.406 163 I CB 0.323 38.285 38.000 -0.064 0.000 1.405 163 I HN 0.138 nan 8.210 nan 0.000 0.548 164 D N 4.773 125.134 120.400 -0.066 0.000 2.493 164 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 164 D C 1.173 177.319 176.300 -0.255 0.000 1.142 164 D CA 1.119 55.059 54.000 -0.101 0.000 0.872 164 D CB 0.803 41.602 40.800 -0.001 0.000 1.173 164 D HN 0.885 nan 8.370 nan 0.000 0.467 165 G N 1.018 109.496 108.800 -0.537 0.000 2.175 165 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 165 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 165 G C 0.198 174.844 174.900 -0.423 0.000 0.982 165 G CA -0.013 44.464 45.100 -1.038 0.000 0.641 165 G HN 0.509 nan 8.290 nan 0.000 0.527 166 V N 1.571 121.337 119.914 -0.245 0.000 2.406 166 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 166 V C 1.437 177.468 176.094 -0.105 0.000 1.043 166 V CA 0.631 62.849 62.300 -0.137 0.000 0.915 166 V CB 1.505 33.268 31.823 -0.101 0.000 0.988 166 V HN 0.396 nan 8.190 nan 0.000 0.466 167 K N 3.941 124.297 120.400 -0.073 0.000 2.128 167 K HA 0.399 4.719 4.320 -0.000 0.000 0.202 167 K C 0.560 177.143 176.600 -0.028 0.000 1.050 167 K CA 1.026 57.285 56.287 -0.045 0.000 0.966 167 K CB 0.382 32.866 32.500 -0.028 0.000 0.759 167 K HN 0.782 nan 8.250 nan 0.000 0.454 168 A N 0.030 122.838 122.820 -0.020 0.000 2.574 168 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 168 A C -1.715 175.871 177.584 0.003 0.000 1.062 168 A CA -0.544 51.489 52.037 -0.006 0.000 0.686 168 A CB 1.910 20.911 19.000 0.002 0.000 1.285 168 A HN 0.219 nan 8.150 nan 0.000 0.403 169 A N 0.341 123.169 122.820 0.014 0.000 2.572 169 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 169 A C -1.821 175.799 177.584 0.060 0.000 1.072 169 A CA -0.415 51.642 52.037 0.033 0.000 0.691 169 A CB 1.608 20.615 19.000 0.012 0.000 1.291 169 A HN 2.179 nan 8.150 nan 0.000 0.404 170 L N 1.117 122.406 121.223 0.109 0.000 2.482 170 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 170 L C -0.304 176.684 176.870 0.196 0.000 0.967 170 L CA 0.157 55.076 54.840 0.132 0.000 0.851 170 L CB 1.696 43.826 42.059 0.118 0.000 1.242 170 L HN 0.807 nan 8.230 nan 0.000 0.404 174 I N 4.707 125.393 120.570 0.193 0.000 2.436 174 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 174 I C -2.421 173.829 176.117 0.221 0.000 1.010 174 I CA -2.996 58.411 61.300 0.177 0.000 1.098 174 I CB 1.903 39.974 38.000 0.118 0.000 1.266 174 I HN 0.294 nan 8.210 nan 0.000 0.434 175 P HA 0.303 nan 4.420 nan 0.000 0.287 175 P C 0.024 177.293 177.300 -0.051 0.000 1.294 175 P CA -0.240 62.887 63.100 0.045 0.000 0.776 175 P CB 1.213 32.959 31.700 0.076 0.000 0.889 176 L N 2.380 123.515 121.223 -0.146 0.000 2.818 176 L HA 0.378 4.718 4.340 -0.000 0.000 0.243 176 L C 1.113 177.889 176.870 -0.156 0.000 1.185 176 L CA -0.070 54.702 54.840 -0.113 0.000 0.988 176 L CB -0.551 41.462 42.059 -0.076 0.000 1.292 176 L HN 0.657 nan 8.230 nan 0.000 0.519 177 G N 0.477 109.157 108.800 -0.200 0.000 2.758 177 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 177 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 177 G C 0.447 175.147 174.900 -0.334 0.000 1.389 177 G CA -0.123 44.844 45.100 -0.221 0.000 0.845 177 G HN 0.546 nan 8.290 nan 0.000 0.572 178 T N -2.910 111.350 114.554 -0.490 0.000 3.897 178 T HA 0.211 4.561 4.350 -0.000 0.000 0.353 178 T C 2.320 176.717 174.700 -0.505 0.000 0.758 178 T CA 1.772 63.257 62.100 -1.026 0.000 1.883 178 T CB -1.714 66.470 68.868 -1.141 0.000 1.849 178 T HN 3.106 nan 8.240 nan 0.000 0.791 179 G N -1.768 106.897 108.800 -0.226 0.000 2.148 179 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.254 179 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.254 179 G C 0.089 174.921 174.900 -0.114 0.000 0.981 179 G CA -0.025 45.049 45.100 -0.043 0.000 0.670 179 G HN 1.632 nan 8.290 nan 0.000 0.528 180 V N 0.628 120.368 119.914 -0.290 0.000 2.472 180 V HA 0.703 4.823 4.120 -0.000 0.000 0.290 180 V C 0.191 176.052 176.094 -0.389 0.000 1.037 180 V CA -0.646 61.540 62.300 -0.190 0.000 0.908 180 V CB 1.541 33.287 31.823 -0.129 0.000 0.985 180 V HN 0.416 nan 8.190 nan 0.000 0.454 181 H N 2.453 121.550 119.070 0.046 0.000 2.690 181 H HA 0.629 5.185 4.556 -0.000 0.000 0.368 181 H C -0.230 175.137 175.328 0.065 0.000 1.150 181 H CA -0.716 55.368 56.048 0.060 0.000 1.174 181 H CB 1.528 31.333 29.762 0.072 0.000 1.684 181 H HN 0.576 nan 8.280 nan 0.000 0.538 182 R N 2.289 122.902 120.500 0.188 0.000 2.474 182 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 182 R C -0.562 175.849 176.300 0.185 0.000 0.980 182 R CA -0.671 55.534 56.100 0.176 0.000 0.934 182 R CB 0.764 31.158 30.300 0.157 0.000 1.101 182 R HN 0.700 nan 8.270 nan 0.000 0.469 186 Y N 3.779 124.077 120.300 -0.005 0.000 2.335 186 Y HA 0.802 5.352 4.550 -0.000 0.000 0.338 186 Y C 0.204 176.091 175.900 -0.021 0.000 0.977 186 Y CA -1.010 57.084 58.100 -0.010 0.000 1.114 186 Y CB 2.174 40.632 38.460 -0.003 0.000 1.182 186 Y HN 0.583 nan 8.280 nan 0.000 0.463 187 V N -0.573 119.391 119.914 0.084 0.000 2.925 187 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 187 V C -0.820 175.292 176.094 0.031 0.000 1.104 187 V CA -1.260 61.060 62.300 0.033 0.000 0.954 187 V CB 2.068 33.876 31.823 -0.025 0.000 1.022 187 V HN 0.742 nan 8.190 nan 0.000 0.427 188 E N 3.283 123.494 120.200 0.017 0.000 2.231 188 E HA 0.659 5.009 4.350 -0.000 0.000 0.277 188 E C -1.079 175.515 176.600 -0.010 0.000 0.999 188 E CA -0.659 55.746 56.400 0.009 0.000 0.827 188 E CB 2.271 31.976 29.700 0.008 0.000 1.101 188 E HN 0.626 nan 8.360 nan 0.000 0.393 189 L N 2.954 124.175 121.223 -0.004 0.000 2.344 189 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 189 L C -0.045 176.825 176.870 -0.001 0.000 1.035 189 L CA -0.891 53.941 54.840 -0.012 0.000 0.807 189 L CB 0.808 42.878 42.059 0.019 0.000 1.237 189 L HN 0.351 nan 8.230 nan 0.000 0.442 190 L N 1.964 123.172 121.223 -0.025 0.000 2.466 190 L HA 0.293 4.633 4.340 -0.000 0.000 0.257 190 L C -1.998 174.956 176.870 0.140 0.000 1.189 190 L CA -1.682 53.176 54.840 0.030 0.000 0.813 190 L CB 0.408 42.449 42.059 -0.029 0.000 1.118 190 L HN 0.311 nan 8.230 nan 0.000 0.471 191 P HA 0.037 nan 4.420 nan 0.000 0.264 191 P C 0.578 177.946 177.300 0.113 0.000 1.183 191 P CA 0.837 63.993 63.100 0.093 0.000 0.763 191 P CB 0.586 32.320 31.700 0.057 0.000 0.807 192 G N 1.228 110.050 108.800 0.036 0.000 2.199 192 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 192 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 192 G C 0.134 174.939 174.900 -0.159 0.000 0.982 192 G CA -0.309 44.748 45.100 -0.072 0.000 0.632 192 G HN 0.678 nan 8.290 nan 0.000 0.529 193 H N 1.011 120.077 119.070 -0.008 0.000 2.463 193 H HA 0.465 5.021 4.556 -0.000 0.000 0.332 193 H C 0.232 175.553 175.328 -0.012 0.000 1.127 193 H CA 0.177 56.219 56.048 -0.011 0.000 1.238 193 H CB 1.434 31.188 29.762 -0.013 0.000 1.478 193 H HN 0.549 nan 8.280 nan 0.000 0.499 194 N N 1.625 120.377 118.700 0.086 0.000 2.384 194 N HA 0.042 4.782 4.740 -0.000 0.000 0.301 194 N C 0.617 176.149 175.510 0.036 0.000 1.133 194 N CA -0.830 52.247 53.050 0.044 0.000 0.853 194 N CB 1.401 39.898 38.487 0.015 0.000 1.241 194 N HN 0.359 nan 8.380 nan 0.000 0.502 195 L N 0.671 121.904 121.223 0.016 0.000 2.046 195 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 195 L C 1.681 178.545 176.870 -0.011 0.000 1.077 195 L CA 1.871 56.710 54.840 -0.002 0.000 0.747 195 L CB -0.894 41.161 42.059 -0.007 0.000 0.896 195 L HN 0.747 nan 8.230 nan 0.000 0.432 196 E N -0.426 119.770 120.200 -0.007 0.000 2.086 196 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 196 E C 2.076 178.668 176.600 -0.013 0.000 1.012 196 E CA 2.098 58.491 56.400 -0.012 0.000 0.812 196 E CB -0.200 29.495 29.700 -0.008 0.000 0.743 196 E HN 0.636 nan 8.360 nan 0.000 0.453 197 E N -0.007 120.193 120.200 0.000 0.000 2.076 197 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 197 E C 2.203 178.802 176.600 -0.001 0.000 0.979 197 E CA 0.743 57.147 56.400 0.006 0.000 0.807 197 E CB 0.176 29.890 29.700 0.024 0.000 0.761 197 E HN 0.030 nan 8.360 nan 0.000 0.454 198 V N 0.890 120.804 119.914 0.001 0.000 2.343 198 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 198 V C 2.397 178.450 176.094 -0.069 0.000 1.051 198 V CA 1.913 64.195 62.300 -0.031 0.000 1.036 198 V CB -0.478 31.324 31.823 -0.035 0.000 0.654 198 V HN 0.272 nan 8.190 nan 0.000 0.451 199 S N 0.177 115.836 115.700 -0.068 0.000 2.359 199 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 199 S C 2.161 176.705 174.600 -0.093 0.000 1.035 199 S CA 1.778 59.920 58.200 -0.096 0.000 1.018 199 S CB -0.384 62.769 63.200 -0.077 0.000 0.876 199 S HN 0.612 nan 8.310 nan 0.000 0.448 200 A N 1.352 124.136 122.820 -0.060 0.000 1.908 200 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 200 A C 2.484 180.040 177.584 -0.047 0.000 1.181 200 A CA 2.008 54.016 52.037 -0.048 0.000 0.627 200 A CB -1.403 17.579 19.000 -0.029 0.000 0.818 200 A HN 0.821 nan 8.150 nan 0.000 0.445 201 A N -0.142 122.651 122.820 -0.045 0.000 1.898 201 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 201 A C 2.118 179.670 177.584 -0.053 0.000 1.181 201 A CA 1.417 53.433 52.037 -0.035 0.000 0.620 201 A CB -0.585 18.398 19.000 -0.028 0.000 0.819 201 A HN 0.489 nan 8.150 nan 0.000 0.442 202 I N -0.308 120.191 120.570 -0.119 0.000 2.127 202 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 202 I C 2.427 178.430 176.117 -0.190 0.000 1.075 202 I CA 1.809 62.967 61.300 -0.236 0.000 1.334 202 I CB -0.283 37.474 38.000 -0.405 0.000 1.040 202 I HN 0.280 nan 8.210 nan 0.000 0.405 203 K N 0.704 121.019 120.400 -0.141 0.000 2.147 203 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 203 K C 2.039 178.654 176.600 0.024 0.000 1.049 203 K CA 1.348 57.606 56.287 -0.048 0.000 0.936 203 K CB -0.192 32.266 32.500 -0.070 0.000 0.722 203 K HN 0.329 nan 8.250 nan 0.000 0.446 204 A N 1.335 124.158 122.820 0.006 0.000 2.169 204 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 204 A C 0.709 178.319 177.584 0.043 0.000 1.153 204 A CA 0.182 52.226 52.037 0.011 0.000 0.756 204 A CB -0.136 18.863 19.000 -0.001 0.000 0.813 204 A HN 0.222 nan 8.150 nan 0.000 0.471 205 D N -0.076 120.389 120.400 0.108 0.000 2.423 205 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 205 D C 0.494 176.891 176.300 0.163 0.000 1.142 205 D CA -0.032 54.069 54.000 0.168 0.000 0.884 205 D CB 0.603 41.571 40.800 0.281 0.000 1.199 205 D HN 0.145 nan 8.370 nan 0.000 0.438 206 E N 2.591 122.858 120.200 0.111 0.000 2.209 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 206 E C 1.497 178.091 176.600 -0.009 0.000 0.993 206 E CA 0.870 57.280 56.400 0.018 0.000 0.819 206 E CB -0.139 29.561 29.700 0.000 0.000 0.745 206 E HN 0.611 nan 8.360 nan 0.000 0.477 207 Y N -1.388 118.874 120.300 -0.063 0.000 2.421 207 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 207 Y C 1.529 177.196 175.900 -0.389 0.000 1.136 207 Y CA 0.978 58.892 58.100 -0.310 0.000 1.255 207 Y CB 0.050 38.165 38.460 -0.575 0.000 0.991 207 Y HN 0.023 nan 8.280 nan 0.000 0.552 208 F N -4.316 115.744 119.950 0.183 0.000 2.778 208 F HA 0.110 4.637 4.527 -0.000 0.000 0.314 208 F C 1.816 177.621 175.800 0.008 0.000 1.073 208 F CA -0.019 58.061 58.000 0.133 0.000 1.218 208 F CB -0.362 38.700 39.000 0.104 0.000 1.037 208 F HN -0.319 nan 8.300 nan 0.000 0.594 209 V N 0.618 120.546 119.914 0.024 0.000 2.594 209 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 209 V C 2.086 178.053 176.094 -0.212 0.000 1.069 209 V CA 2.097 64.308 62.300 -0.148 0.000 1.082 209 V CB -0.462 31.189 31.823 -0.286 0.000 0.680 209 V HN 0.379 nan 8.190 nan 0.000 0.469 210 H N -0.790 118.322 119.070 0.071 0.000 2.548 210 H HA 0.245 4.801 4.556 -0.000 0.000 0.265 210 H C -0.013 175.352 175.328 0.061 0.000 0.969 210 H CA 0.308 56.386 56.048 0.050 0.000 1.155 210 H CB 0.186 29.967 29.762 0.031 0.000 1.394 210 H HN 0.497 nan 8.280 nan 0.000 0.570 211 D N 1.009 121.505 120.400 0.160 0.000 2.342 211 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 211 D C 0.181 176.548 176.300 0.111 0.000 1.019 211 D CA -0.552 53.534 54.000 0.144 0.000 0.864 211 D CB 2.090 42.985 40.800 0.158 0.000 1.315 211 D HN 0.148 nan 8.370 nan 0.000 0.468 212 E N 0.795 121.045 120.200 0.083 0.000 2.498 212 E HA 0.058 4.408 4.350 -0.000 0.000 0.252 212 E C -0.875 175.753 176.600 0.046 0.000 1.025 212 E CA 0.571 56.990 56.400 0.033 0.000 0.938 212 E CB 0.312 30.052 29.700 0.066 0.000 0.947 212 E HN 0.183 nan 8.360 nan 0.000 0.478 213 T N 5.489 119.996 114.554 -0.078 0.000 2.881 213 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 213 T C -1.056 173.474 174.700 -0.284 0.000 1.000 213 T CA -0.728 61.353 62.100 -0.032 0.000 0.978 213 T CB 0.906 69.813 68.868 0.066 0.000 0.997 213 T HN 0.401 nan 8.240 nan 0.000 0.443 214 H N 1.134 120.171 119.070 -0.056 0.000 2.538 214 H HA 0.584 5.140 4.556 -0.000 0.000 0.353 214 H C -0.968 174.243 175.328 -0.195 0.000 1.109 214 H CA -0.642 55.341 56.048 -0.109 0.000 1.192 214 H CB 2.058 31.759 29.762 -0.101 0.000 1.555 214 H HN 0.264 nan 8.280 nan 0.000 0.518 215 V N 5.078 124.936 119.914 -0.093 0.000 2.409 215 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 215 V C -0.143 175.864 176.094 -0.146 0.000 1.020 215 V CA -0.588 61.610 62.300 -0.169 0.000 0.848 215 V CB 1.370 33.094 31.823 -0.164 0.000 0.990 215 V HN 0.501 nan 8.190 nan 0.000 0.430 216 I N 3.804 124.246 120.570 -0.214 0.000 2.466 216 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 216 I C -0.059 176.037 176.117 -0.034 0.000 1.026 216 I CA -0.217 61.005 61.300 -0.130 0.000 1.078 216 I CB 1.898 39.779 38.000 -0.197 0.000 1.249 216 I HN 0.628 nan 8.210 nan 0.000 0.429 217 Q N 5.872 125.675 119.800 0.005 0.000 2.286 217 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 217 Q C -0.902 175.137 176.000 0.065 0.000 0.941 217 Q CA -0.513 55.307 55.803 0.029 0.000 0.912 217 Q CB 1.316 30.063 28.738 0.014 0.000 1.192 217 Q HN 0.653 nan 8.270 nan 0.000 0.410 218 V N 0.727 120.686 119.914 0.076 0.000 3.074 218 V HA 0.397 4.517 4.120 -0.000 0.000 0.314 218 V C -0.100 176.018 176.094 0.041 0.000 1.117 218 V CA -0.693 61.650 62.300 0.072 0.000 1.014 218 V CB 2.034 33.918 31.823 0.102 0.000 1.057 218 V HN 0.793 nan 8.190 nan 0.000 0.438 219 D N 0.484 120.901 120.400 0.028 0.000 2.162 219 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 219 D C 0.566 176.874 176.300 0.012 0.000 0.967 219 D CA 1.652 55.662 54.000 0.017 0.000 0.840 219 D CB 0.504 41.310 40.800 0.011 0.000 0.972 219 D HN 0.852 nan 8.370 nan 0.000 0.482 220 E N 0.265 120.471 120.200 0.009 0.000 2.432 220 E HA 0.174 4.524 4.350 -0.000 0.000 0.272 220 E C 0.342 176.939 176.600 -0.006 0.000 0.937 220 E CA -0.194 56.207 56.400 0.001 0.000 0.812 220 E CB 1.562 31.259 29.700 -0.005 0.000 1.377 220 E HN -0.307 nan 8.360 nan 0.000 0.399 221 V N 3.683 123.599 119.914 0.004 0.000 2.407 221 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 221 V C 1.378 177.461 176.094 -0.019 0.000 1.055 221 V CA 1.969 64.269 62.300 0.000 0.000 1.049 221 V CB -0.196 31.640 31.823 0.021 0.000 0.662 221 V HN 0.657 nan 8.190 nan 0.000 0.455 222 D N 0.452 120.845 120.400 -0.012 0.000 2.263 222 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 222 D C 2.050 178.335 176.300 -0.025 0.000 0.971 222 D CA 1.390 55.381 54.000 -0.014 0.000 0.867 222 D CB -0.180 40.616 40.800 -0.007 0.000 0.929 222 D HN 0.480 nan 8.370 nan 0.000 0.492 223 A N -0.127 122.673 122.820 -0.032 0.000 2.209 223 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 223 A C 1.956 179.501 177.584 -0.066 0.000 1.158 223 A CA 0.410 52.422 52.037 -0.040 0.000 0.742 223 A CB -0.288 18.690 19.000 -0.036 0.000 0.790 223 A HN 0.232 nan 8.150 nan 0.000 0.472 224 L N -0.881 120.289 121.223 -0.089 0.000 2.590 224 L HA 0.325 4.665 4.340 -0.000 0.000 0.227 224 L C 0.106 176.909 176.870 -0.111 0.000 1.099 224 L CA -0.133 54.620 54.840 -0.145 0.000 0.872 224 L CB -0.003 41.902 42.059 -0.256 0.000 1.088 224 L HN 0.198 nan 8.230 nan 0.000 0.479 225 I N 0.705 121.236 120.570 -0.064 0.000 2.441 225 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 225 I C -0.356 175.745 176.117 -0.027 0.000 1.049 225 I CA 0.248 61.526 61.300 -0.038 0.000 1.381 225 I CB 1.105 39.096 38.000 -0.014 0.000 1.409 225 I HN 0.056 nan 8.210 nan 0.000 0.523 229 H N -0.360 118.688 119.070 -0.037 0.000 2.905 229 H HA 0.855 5.411 4.556 -0.000 0.000 0.280 229 H C 0.046 175.335 175.328 -0.065 0.000 1.445 229 H CA 0.472 56.537 56.048 0.029 0.000 1.165 229 H CB 1.938 31.799 29.762 0.165 0.000 1.857 229 H HN 1.529 nan 8.280 nan 0.000 0.567 230 G N -0.331 108.732 108.800 0.438 0.000 2.430 230 G HA2 0.462 4.422 3.960 -0.000 0.000 0.300 230 G HA3 0.462 4.422 3.960 -0.000 0.000 0.300 230 G C -1.894 173.190 174.900 0.306 0.000 1.330 230 G CA 0.242 45.404 45.100 0.102 0.000 0.813 230 G HN 0.526 nan 8.290 nan 0.000 0.487 231 V N -0.559 119.445 119.914 0.149 0.000 3.087 231 V HA 0.947 5.067 4.120 -0.000 0.000 0.306 231 V C -0.461 175.655 176.094 0.036 0.000 1.187 231 V CA -0.684 61.716 62.300 0.166 0.000 0.999 231 V CB 2.205 34.200 31.823 0.286 0.000 1.049 231 V HN 1.194 nan 8.190 nan 0.000 0.431 235 R N 2.986 123.501 120.500 0.024 0.000 2.575 235 R HA 0.711 5.051 4.340 -0.000 0.000 0.293 235 R C -1.169 175.131 176.300 -0.000 0.000 0.983 235 R CA -0.786 55.302 56.100 -0.020 0.000 0.887 235 R CB 1.997 32.275 30.300 -0.036 0.000 1.184 235 R HN 0.747 nan 8.270 nan 0.000 0.445 236 K N 2.897 123.291 120.400 -0.010 0.000 2.376 236 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 236 K C -1.079 175.512 176.600 -0.015 0.000 0.939 236 K CA -0.510 55.779 56.287 0.003 0.000 0.809 236 K CB 1.913 34.430 32.500 0.028 0.000 1.121 236 K HN 0.814 nan 8.250 nan 0.000 0.425 237 G N 1.281 110.074 108.800 -0.011 0.000 2.474 237 G HA2 0.260 4.220 3.960 -0.000 0.000 0.234 237 G HA3 0.260 4.220 3.960 -0.000 0.000 0.234 237 G C -1.724 173.170 174.900 -0.010 0.000 1.204 237 G CA -0.552 44.539 45.100 -0.015 0.000 0.939 237 G HN 0.359 nan 8.290 nan 0.000 0.491 238 V N 1.206 121.113 119.914 -0.012 0.000 2.417 238 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 238 V C -0.095 175.993 176.094 -0.009 0.000 1.024 238 V CA -0.590 61.705 62.300 -0.009 0.000 0.861 238 V CB 1.320 33.137 31.823 -0.009 0.000 0.985 238 V HN 0.616 nan 8.190 nan 0.000 0.436 239 S N 3.724 119.421 115.700 -0.006 0.000 2.429 239 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 239 S C 0.947 175.544 174.600 -0.004 0.000 1.115 239 S CA 0.340 58.537 58.200 -0.005 0.000 1.095 239 S CB 1.179 64.378 63.200 -0.003 0.000 0.987 239 S HN 1.468 nan 8.310 nan 0.000 0.474 240 G N 3.556 112.353 108.800 -0.005 0.000 2.620 240 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.315 240 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.315 240 G C 0.905 175.803 174.900 -0.004 0.000 1.179 240 G CA 0.770 45.868 45.100 -0.004 0.000 0.971 240 G HN 1.406 nan 8.290 nan 0.000 0.544 241 S N -0.907 114.791 115.700 -0.003 0.000 2.629 241 S HA 0.466 4.936 4.470 -0.000 0.000 0.236 241 S C 0.521 175.120 174.600 -0.002 0.000 1.010 241 S CA 1.073 59.272 58.200 -0.003 0.000 0.981 241 S CB 0.605 63.804 63.200 -0.002 0.000 0.919 241 S HN 0.938 nan 8.310 nan 0.000 0.514 242 T N 4.308 118.861 114.554 -0.001 0.000 2.729 242 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 242 T C 0.007 174.706 174.700 -0.001 0.000 0.928 242 T CA -0.433 61.667 62.100 -0.000 0.000 1.045 242 T CB 0.686 69.554 68.868 0.000 0.000 0.902 242 T HN 0.312 nan 8.240 nan 0.000 0.500 243 Q N 2.304 122.104 119.800 0.000 0.000 2.396 243 Q HA 0.202 4.542 4.340 -0.000 0.000 0.221 243 Q C 0.750 176.751 176.000 0.002 0.000 1.025 243 Q CA -0.424 55.379 55.803 0.000 0.000 0.946 243 Q CB 0.115 28.853 28.738 0.001 0.000 1.224 243 Q HN 0.770 nan 8.270 nan 0.000 0.539 244 N N 0.052 118.754 118.700 0.003 0.000 2.780 244 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 244 N C -1.220 174.294 175.510 0.006 0.000 1.102 244 N CA 0.461 53.515 53.050 0.006 0.000 0.697 244 N CB -0.296 38.195 38.487 0.006 0.000 1.028 244 N HN 0.402 nan 8.380 nan 0.000 0.554 245 Q N 0.626 120.429 119.800 0.004 0.000 2.267 245 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 245 Q C 0.444 176.449 176.000 0.008 0.000 0.923 245 Q CA 0.081 55.887 55.803 0.005 0.000 0.925 245 Q CB 1.381 30.120 28.738 0.002 0.000 1.195 245 Q HN 0.370 nan 8.270 nan 0.000 0.417 249 F N 1.591 121.542 119.950 0.002 0.000 2.557 249 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 249 F C -1.407 174.393 175.800 0.000 0.000 1.141 249 F CA -0.250 57.751 58.000 0.002 0.000 0.922 249 F CB 1.458 40.462 39.000 0.008 0.000 1.194 249 F HN 0.783 nan 8.300 nan 0.000 0.443 253 I N -0.848 119.605 120.570 -0.195 0.000 3.095 253 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 253 I C -0.595 175.410 176.117 -0.185 0.000 1.196 253 I CA -1.012 60.150 61.300 -0.230 0.000 0.985 253 I CB 1.351 39.124 38.000 -0.377 0.000 1.250 253 I HN 0.174 nan 8.210 nan 0.000 0.446 254 N N 2.772 121.370 118.700 -0.170 0.000 2.411 254 N HA 0.087 4.827 4.740 -0.000 0.000 0.259 254 N C 0.442 175.825 175.510 -0.211 0.000 1.103 254 N CA 0.251 53.210 53.050 -0.152 0.000 0.954 254 N CB 0.650 39.058 38.487 -0.131 0.000 1.085 254 N HN 0.861 nan 8.380 nan 0.000 0.485 255 N N 6.406 125.050 118.700 -0.093 0.000 2.006 255 N HA -0.070 4.670 4.740 -0.000 0.000 0.196 255 N C -1.195 174.347 175.510 0.053 0.000 1.057 255 N CA 1.687 54.797 53.050 0.100 0.000 0.853 255 N CB -0.862 37.825 38.487 0.334 0.000 1.051 255 N HN 0.466 nan 8.380 nan 0.000 0.423 256 P HA -0.014 nan 4.420 nan 0.000 0.218 256 P C 0.998 177.970 177.300 -0.545 0.000 1.149 256 P CA 1.609 64.533 63.100 -0.293 0.000 0.817 256 P CB -0.232 31.261 31.700 -0.344 0.000 0.785 257 A N 0.187 122.474 122.820 -0.887 0.000 1.908 257 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 257 A C 2.229 179.722 177.584 -0.152 0.000 1.181 257 A CA 1.623 53.351 52.037 -0.515 0.000 0.627 257 A CB -1.634 17.178 19.000 -0.312 0.000 0.818 257 A HN 0.181 nan 8.150 nan 0.000 0.445 258 L N -0.321 120.815 121.223 -0.146 0.000 2.056 258 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 258 L C 2.477 179.387 176.870 0.068 0.000 1.078 258 L CA 2.763 57.566 54.840 -0.062 0.000 0.749 258 L CB -1.140 40.797 42.059 -0.204 0.000 0.901 258 L HN 0.376 nan 8.230 nan 0.000 0.433 259 T N -0.422 114.225 114.554 0.155 0.000 2.665 259 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 259 T C 1.708 176.445 174.700 0.063 0.000 1.035 259 T CA 1.415 63.603 62.100 0.147 0.000 1.151 259 T CB -1.001 67.934 68.868 0.112 0.000 0.862 259 T HN 0.600 nan 8.240 nan 0.000 0.438 260 G N 0.660 109.486 108.800 0.043 0.000 2.440 260 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 260 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 260 G C 1.552 176.463 174.900 0.017 0.000 1.154 260 G CA 1.194 46.323 45.100 0.048 0.000 0.767 260 G HN 0.462 nan 8.290 nan 0.000 0.552 261 Q N 0.216 120.028 119.800 0.020 0.000 2.123 261 Q HA -0.001 4.339 4.340 -0.000 0.000 0.199 261 Q C 2.549 178.548 176.000 -0.001 0.000 0.966 261 Q CA 1.369 57.172 55.803 0.000 0.000 0.845 261 Q CB -0.366 28.375 28.738 0.005 0.000 0.907 261 Q HN 0.269 nan 8.270 nan 0.000 0.439 262 V N 0.585 120.515 119.914 0.026 0.000 2.407 262 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 262 V C 2.285 178.389 176.094 0.016 0.000 1.055 262 V CA 1.530 63.849 62.300 0.033 0.000 1.049 262 V CB -0.625 31.241 31.823 0.072 0.000 0.662 262 V HN 0.362 nan 8.190 nan 0.000 0.455 263 L N -0.378 120.849 121.223 0.008 0.000 2.042 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 263 L C 2.486 179.329 176.870 -0.044 0.000 1.076 263 L CA 1.278 56.112 54.840 -0.009 0.000 0.749 263 L CB -0.622 41.429 42.059 -0.013 0.000 0.893 263 L HN 0.204 nan 8.230 nan 0.000 0.432 264 V N -1.101 118.754 119.914 -0.099 0.000 2.295 264 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 264 V C 2.602 178.675 176.094 -0.035 0.000 1.049 264 V CA 1.891 64.066 62.300 -0.209 0.000 1.024 264 V CB -0.535 31.120 31.823 -0.280 0.000 0.648 264 V HN 0.567 nan 8.190 nan 0.000 0.447 265 C N 0.384 119.685 119.300 0.001 0.000 2.398 265 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 265 C C 3.106 178.127 174.990 0.050 0.000 1.222 265 C CA 0.958 59.997 59.018 0.035 0.000 1.746 265 C CB -1.448 26.293 27.740 0.001 0.000 2.039 265 C HN 0.640 nan 8.230 nan 0.000 0.470 266 A N 0.340 123.183 122.820 0.037 0.000 1.933 266 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 266 A C 2.349 179.975 177.584 0.071 0.000 1.175 266 A CA 2.035 54.097 52.037 0.042 0.000 0.628 266 A CB -0.806 18.216 19.000 0.037 0.000 0.814 266 A HN 0.595 nan 8.150 nan 0.000 0.444 267 A N -0.233 122.648 122.820 0.103 0.000 1.898 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 267 A C 2.251 179.981 177.584 0.245 0.000 1.181 267 A CA 1.643 53.783 52.037 0.173 0.000 0.620 267 A CB -0.480 18.631 19.000 0.185 0.000 0.819 267 A HN 0.569 nan 8.150 nan 0.000 0.442 268 R N -0.285 120.409 120.500 0.323 0.000 2.081 268 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 268 R C 2.258 178.593 176.300 0.060 0.000 1.131 268 R CA 1.464 57.683 56.100 0.198 0.000 0.960 268 R CB -0.419 30.025 30.300 0.240 0.000 0.856 268 R HN 0.404 nan 8.270 nan 0.000 0.436 269 A N 1.333 124.179 122.820 0.043 0.000 1.933 269 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 269 A C 1.404 178.963 177.584 -0.043 0.000 1.175 269 A CA 1.118 53.142 52.037 -0.020 0.000 0.628 269 A CB -0.744 18.234 19.000 -0.038 0.000 0.814 269 A HN 0.578 nan 8.150 nan 0.000 0.444 273 Q N 1.095 120.830 119.800 -0.109 0.000 2.205 273 Q HA 0.325 4.665 4.340 -0.000 0.000 0.249 273 Q C -0.037 175.954 176.000 -0.016 0.000 0.948 273 Q CA -0.444 55.262 55.803 -0.162 0.000 0.895 273 Q CB 0.930 29.418 28.738 -0.416 0.000 1.249 273 Q HN -0.054 nan 8.270 nan 0.000 0.458 274 Q N 0.942 120.766 119.800 0.042 0.000 2.417 274 Q HA 0.293 4.633 4.340 -0.000 0.000 0.241 274 Q C -2.032 174.079 176.000 0.185 0.000 1.008 274 Q CA -1.610 54.255 55.803 0.103 0.000 0.901 274 Q CB -0.725 28.078 28.738 0.107 0.000 1.259 274 Q HN 0.270 nan 8.270 nan 0.000 0.489 275 P HA 0.186 nan 4.420 nan 0.000 0.265 275 P C -0.198 177.154 177.300 0.087 0.000 1.187 275 P CA 0.672 63.833 63.100 0.101 0.000 0.766 275 P CB 0.413 32.141 31.700 0.047 0.000 0.820 276 G N 0.458 109.279 108.800 0.035 0.000 2.357 276 G HA2 0.443 4.403 3.960 -0.000 0.000 0.289 276 G HA3 0.443 4.403 3.960 -0.000 0.000 0.289 276 G C -1.920 172.823 174.900 -0.262 0.000 1.302 276 G CA -0.154 44.847 45.100 -0.165 0.000 0.936 276 G HN 0.540 nan 8.290 nan 0.000 0.513 277 A N -0.765 121.765 122.820 -0.483 0.000 2.350 277 A HA 0.936 5.256 4.320 -0.000 0.000 0.324 277 A C -1.457 175.753 177.584 -0.623 0.000 1.118 277 A CA -0.581 51.241 52.037 -0.358 0.000 0.783 277 A CB 1.200 20.085 19.000 -0.192 0.000 1.236 277 A HN 1.324 nan 8.150 nan 0.000 0.457 278 Y N 0.164 120.453 120.300 -0.019 0.000 2.457 278 Y HA 0.507 5.057 4.550 0.000 0.000 0.343 278 Y C 0.922 176.815 175.900 -0.012 0.000 0.994 278 Y CA -0.415 57.677 58.100 -0.013 0.000 1.031 278 Y CB 2.257 40.713 38.460 -0.007 0.000 1.246 278 Y HN 0.830 nan 8.280 nan 0.000 0.449 279 T N -0.941 113.686 114.554 0.123 0.000 2.816 279 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 279 T C 0.959 175.716 174.700 0.095 0.000 0.993 279 T CA -0.663 61.488 62.100 0.085 0.000 0.994 279 T CB 0.682 69.584 68.868 0.056 0.000 1.025 279 T HN 0.725 nan 8.240 nan 0.000 0.529 280 L N 0.575 121.835 121.223 0.061 0.000 2.362 280 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 280 L C 2.997 179.884 176.870 0.028 0.000 1.134 280 L CA 0.996 55.860 54.840 0.039 0.000 0.807 280 L CB -0.570 41.505 42.059 0.027 0.000 0.927 280 L HN 0.791 nan 8.230 nan 0.000 0.447 281 Q N 0.068 119.889 119.800 0.036 0.000 2.291 281 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 281 Q C 1.236 177.259 176.000 0.037 0.000 0.976 281 Q CA 1.168 56.987 55.803 0.027 0.000 0.875 281 Q CB 0.021 28.776 28.738 0.029 0.000 0.927 281 Q HN 0.572 nan 8.270 nan 0.000 0.450 282 E N -0.327 119.915 120.200 0.070 0.000 2.481 282 E HA 0.093 4.443 4.350 -0.000 0.000 0.198 282 E C -0.283 176.348 176.600 0.052 0.000 1.027 282 E CA -0.118 56.346 56.400 0.107 0.000 0.900 282 E CB 0.755 30.592 29.700 0.229 0.000 0.993 282 E HN 0.153 nan 8.360 nan 0.000 0.482 283 I N 2.378 122.947 120.570 -0.002 0.000 2.378 283 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 283 I C -2.382 173.704 176.117 -0.051 0.000 0.992 283 I CA -3.120 58.137 61.300 -0.071 0.000 1.154 283 I CB 0.988 38.947 38.000 -0.069 0.000 1.315 283 I HN -0.269 nan 8.210 nan 0.000 0.448 284 P HA 0.002 nan 4.420 nan 0.000 0.264 284 P C 1.310 178.581 177.300 -0.048 0.000 1.193 284 P CA -0.128 62.947 63.100 -0.042 0.000 0.763 284 P CB 0.599 32.276 31.700 -0.039 0.000 0.810 285 V N 2.393 122.280 119.914 -0.044 0.000 2.594 285 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 285 V C 1.823 177.866 176.094 -0.084 0.000 1.069 285 V CA 1.401 63.665 62.300 -0.060 0.000 1.082 285 V CB -1.449 30.340 31.823 -0.057 0.000 0.680 285 V HN 0.513 nan 8.190 nan 0.000 0.469 286 I N 0.712 121.244 120.570 -0.065 0.000 2.567 286 I HA -0.178 3.992 4.170 -0.000 0.000 0.257 286 I C 1.924 177.993 176.117 -0.079 0.000 1.184 286 I CA 1.575 62.830 61.300 -0.075 0.000 1.451 286 I CB -0.206 37.797 38.000 0.004 0.000 1.089 286 I HN 0.288 nan 8.210 nan 0.000 0.441 287 D N 0.416 120.780 120.400 -0.061 0.000 2.348 287 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 287 D C 1.955 178.220 176.300 -0.058 0.000 0.970 287 D CA 0.844 54.812 54.000 -0.053 0.000 0.889 287 D CB 0.041 40.803 40.800 -0.064 0.000 0.912 287 D HN 0.389 nan 8.370 nan 0.000 0.524 288 L N -0.371 120.801 121.223 -0.085 0.000 2.554 288 L HA 0.118 4.458 4.340 -0.000 0.000 0.226 288 L C 0.644 177.444 176.870 -0.117 0.000 1.137 288 L CA 0.181 54.975 54.840 -0.077 0.000 0.863 288 L CB 0.077 42.086 42.059 -0.082 0.000 0.985 288 L HN -0.117 nan 8.230 nan 0.000 0.451 289 L N 0.956 122.055 121.223 -0.208 0.000 2.325 289 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 289 L C -2.145 174.682 176.870 -0.072 0.000 1.023 289 L CA -2.014 52.621 54.840 -0.342 0.000 0.811 289 L CB 1.450 42.912 42.059 -0.995 0.000 1.249 289 L HN -0.237 nan 8.230 nan 0.000 0.431 290 P HA 0.238 nan 4.420 nan 0.000 0.271 290 P C 0.117 177.631 177.300 0.356 0.000 1.216 290 P CA 0.399 63.617 63.100 0.197 0.000 0.776 290 P CB 1.148 32.976 31.700 0.213 0.000 0.881 291 G N 2.687 111.614 108.800 0.213 0.000 2.728 291 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.294 291 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.294 291 G C -1.049 173.969 174.900 0.196 0.000 1.342 291 G CA -0.707 44.501 45.100 0.180 0.000 0.866 291 G HN 0.518 nan 8.290 nan 0.000 0.534 292 D N -0.190 120.272 120.400 0.104 0.000 2.358 292 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 292 D C 1.829 178.213 176.300 0.140 0.000 1.163 292 D CA -0.298 53.754 54.000 0.086 0.000 0.945 292 D CB 0.653 41.467 40.800 0.022 0.000 1.152 292 D HN 0.502 nan 8.370 nan 0.000 0.451 293 R N 0.664 121.243 120.500 0.132 0.000 2.115 293 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 293 R C 1.630 178.000 176.300 0.117 0.000 1.100 293 R CA 0.873 57.085 56.100 0.186 0.000 0.980 293 R CB 0.054 30.423 30.300 0.116 0.000 0.875 293 R HN 0.380 nan 8.270 nan 0.000 0.445 294 E N 1.150 121.365 120.200 0.026 0.000 2.085 294 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 294 E C 2.041 178.599 176.600 -0.070 0.000 0.994 294 E CA 1.670 58.064 56.400 -0.010 0.000 0.801 294 E CB -0.189 29.496 29.700 -0.025 0.000 0.743 294 E HN 0.463 nan 8.360 nan 0.000 0.453 295 Q N -0.526 119.155 119.800 -0.200 0.000 2.135 295 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 295 Q C 1.686 177.471 176.000 -0.359 0.000 0.981 295 Q CA 1.650 57.227 55.803 -0.377 0.000 0.856 295 Q CB -0.689 27.662 28.738 -0.647 0.000 0.902 295 Q HN 0.452 nan 8.270 nan 0.000 0.425 296 W N 0.788 122.092 121.300 0.007 0.000 2.576 296 W HA 0.218 4.878 4.660 0.000 0.000 0.270 296 W C 2.029 178.553 176.519 0.007 0.000 1.255 296 W CA -0.306 57.044 57.345 0.009 0.000 1.314 296 W CB 0.109 29.574 29.460 0.009 0.000 1.101 296 W HN 0.025 nan 8.180 nan 0.000 0.595 297 I N 0.337 121.020 120.570 0.189 0.000 2.202 297 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 297 I C 2.731 178.891 176.117 0.073 0.000 1.091 297 I CA 1.641 63.009 61.300 0.113 0.000 1.368 297 I CB -1.124 36.920 38.000 0.074 0.000 1.058 297 I HN 0.065 nan 8.210 nan 0.000 0.410 298 G N 0.827 109.646 108.800 0.033 0.000 2.418 298 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 298 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 298 G C 1.761 176.674 174.900 0.022 0.000 1.158 298 G CA 0.669 45.773 45.100 0.008 0.000 0.771 298 G HN 0.318 nan 8.290 nan 0.000 0.545 299 K N -0.535 119.888 120.400 0.038 0.000 2.137 299 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 299 K C 2.137 178.803 176.600 0.111 0.000 1.052 299 K CA 0.548 56.876 56.287 0.068 0.000 0.961 299 K CB -0.000 32.550 32.500 0.085 0.000 0.741 299 K HN 0.285 nan 8.250 nan 0.000 0.452 300 L N -0.598 120.713 121.223 0.147 0.000 2.642 300 L HA 0.170 4.510 4.340 -0.000 0.000 0.233 300 L C 1.286 178.209 176.870 0.088 0.000 1.077 300 L CA -0.517 54.401 54.840 0.130 0.000 0.879 300 L CB 0.466 42.625 42.059 0.167 0.000 1.151 300 L HN 0.113 nan 8.230 nan 0.000 0.495 301 C N 0.000 119.348 119.300 0.081 0.000 2.653 301 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 301 C CA 0.000 59.053 59.018 0.058 0.000 1.963 301 C CB 0.000 27.772 27.740 0.053 0.000 2.134 301 C HN 0.000 nan 8.230 nan 0.000 0.568