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 2zvl_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEXXADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 F N 3.538 123.408 119.950 -0.133 0.000 2.529 2 F HA 0.899 5.380 4.527 -0.077 0.000 0.320 2 F C -1.311 174.351 175.800 -0.231 0.000 1.118 2 F CA -0.349 57.525 58.000 -0.211 0.000 0.915 2 F CB 1.449 40.339 39.000 -0.182 0.000 1.161 2 F HN 0.739 nan 8.300 nan 0.000 0.445 3 E N 4.250 123.932 120.200 -0.864 0.000 2.343 3 E HA 0.766 5.064 4.350 -0.088 0.000 0.278 3 E C -2.171 173.890 176.600 -0.899 0.000 0.910 3 E CA -1.045 54.823 56.400 -0.888 0.000 0.757 3 E CB 2.101 31.548 29.700 -0.422 0.000 1.218 3 E HN 0.981 nan 8.360 nan 0.000 0.435 4 A N 3.873 126.262 122.820 -0.717 0.000 2.456 4 A HA 0.521 4.788 4.320 -0.088 0.000 0.288 4 A C -1.317 176.211 177.584 -0.092 0.000 1.042 4 A CA -0.666 51.112 52.037 -0.432 0.000 0.738 4 A CB 1.318 19.920 19.000 -0.662 0.000 1.266 4 A HN 0.587 nan 8.150 nan 0.000 0.407 5 R N 2.438 123.004 120.500 0.111 0.000 2.310 5 R HA 0.666 4.953 4.340 -0.088 0.000 0.324 5 R C -1.786 174.701 176.300 0.312 0.000 0.955 5 R CA -0.570 55.628 56.100 0.163 0.000 0.830 5 R CB 0.982 31.335 30.300 0.089 0.000 1.154 5 R HN 0.622 nan 8.270 nan 0.000 0.458 6 L N 6.202 127.602 121.223 0.295 0.000 2.316 6 L HA 0.281 4.568 4.340 -0.088 0.000 0.280 6 L C 0.193 177.128 176.870 0.108 0.000 1.006 6 L CA -0.216 54.755 54.840 0.218 0.000 0.836 6 L CB 1.904 44.097 42.059 0.223 0.000 1.221 6 L HN 0.656 nan 8.230 nan 0.000 0.418 7 V N 2.886 122.841 119.914 0.069 0.000 2.358 7 V HA -0.160 3.907 4.120 -0.088 0.000 0.246 7 V C 1.306 177.414 176.094 0.022 0.000 1.047 7 V CA 1.466 63.793 62.300 0.045 0.000 1.035 7 V CB -0.432 31.412 31.823 0.036 0.000 0.658 7 V HN 0.895 nan 8.190 nan 0.000 0.452 8 Q N 0.568 120.370 119.800 0.004 0.000 2.844 8 Q HA 0.223 4.510 4.340 -0.088 0.000 0.235 8 Q C 1.391 177.384 176.000 -0.012 0.000 1.336 8 Q CA 0.226 56.023 55.803 -0.011 0.000 1.026 8 Q CB 0.512 29.236 28.738 -0.023 0.000 1.513 8 Q HN 0.485 nan 8.270 nan 0.000 0.577 9 G N 1.127 109.921 108.800 -0.010 0.000 2.470 9 G HA2 -0.262 3.646 3.960 -0.088 0.000 0.220 9 G HA3 -0.262 3.646 3.960 -0.088 0.000 0.220 9 G C 1.331 176.204 174.900 -0.046 0.000 1.121 9 G CA 0.805 45.891 45.100 -0.023 0.000 0.766 9 G HN 0.665 nan 8.290 nan 0.000 0.553 10 S N 0.578 116.251 115.700 -0.044 0.000 2.447 10 S HA -0.042 4.375 4.470 -0.088 0.000 0.233 10 S C 2.152 176.738 174.600 -0.024 0.000 1.006 10 S CA 0.512 58.685 58.200 -0.044 0.000 0.957 10 S CB -0.107 63.071 63.200 -0.036 0.000 0.773 10 S HN 0.108 nan 8.310 nan 0.000 0.507 11 I N 1.724 122.284 120.570 -0.017 0.000 2.127 11 I HA -0.078 4.040 4.170 -0.088 0.000 0.241 11 I C 2.315 178.446 176.117 0.022 0.000 1.075 11 I CA 0.745 62.040 61.300 -0.008 0.000 1.334 11 I CB -1.389 36.593 38.000 -0.030 0.000 1.040 11 I HN 0.321 nan 8.210 nan 0.000 0.405 12 L N 0.763 122.012 121.223 0.044 0.000 2.131 12 L HA -0.173 4.114 4.340 -0.088 0.000 0.210 12 L C 2.388 179.300 176.870 0.070 0.000 1.092 12 L CA 1.745 56.647 54.840 0.103 0.000 0.759 12 L CB -0.734 41.405 42.059 0.133 0.000 0.903 12 L HN 0.226 nan 8.230 nan 0.000 0.435 13 K N -0.605 119.799 120.400 0.007 0.000 2.025 13 K HA -0.167 4.100 4.320 -0.088 0.000 0.207 13 K C 2.038 178.647 176.600 0.015 0.000 1.049 13 K CA 1.545 57.826 56.287 -0.010 0.000 0.933 13 K CB -0.219 32.245 32.500 -0.059 0.000 0.714 13 K HN 0.214 nan 8.250 nan 0.000 0.438 14 K N 0.856 121.262 120.400 0.009 0.000 2.147 14 K HA -0.098 4.169 4.320 -0.088 0.000 0.205 14 K C 2.034 178.652 176.600 0.030 0.000 1.049 14 K CA 0.926 57.219 56.287 0.010 0.000 0.936 14 K CB -0.127 32.371 32.500 -0.004 0.000 0.722 14 K HN -0.075 nan 8.250 nan 0.000 0.446 15 V N 1.145 121.091 119.914 0.054 0.000 2.427 15 V HA -0.203 3.864 4.120 -0.088 0.000 0.248 15 V C 1.984 178.140 176.094 0.103 0.000 1.051 15 V CA 1.539 63.884 62.300 0.075 0.000 1.048 15 V CB -0.233 31.655 31.823 0.109 0.000 0.666 15 V HN 0.256 nan 8.190 nan 0.000 0.456 16 L N -0.832 120.465 121.223 0.123 0.000 2.240 16 L HA -0.025 4.262 4.340 -0.088 0.000 0.211 16 L C 2.553 179.480 176.870 0.096 0.000 1.106 16 L CA 0.972 55.897 54.840 0.141 0.000 0.793 16 L CB -0.390 41.758 42.059 0.149 0.000 0.927 16 L HN 0.241 nan 8.230 nan 0.000 0.446 17 E N 0.049 120.289 120.200 0.067 0.000 2.150 17 E HA -0.134 4.163 4.350 -0.088 0.000 0.193 17 E C 2.160 178.799 176.600 0.065 0.000 0.985 17 E CA 1.222 57.653 56.400 0.051 0.000 0.814 17 E CB 0.039 29.757 29.700 0.029 0.000 0.752 17 E HN 0.464 nan 8.360 nan 0.000 0.466 18 A N 0.192 123.058 122.820 0.077 0.000 2.081 18 A HA 0.057 4.324 4.320 -0.088 0.000 0.214 18 A C 2.210 179.891 177.584 0.162 0.000 1.158 18 A CA 0.265 52.370 52.037 0.114 0.000 0.724 18 A CB -0.161 18.902 19.000 0.106 0.000 0.826 18 A HN 0.112 nan 8.150 nan 0.000 0.463 19 L N -0.050 121.245 121.223 0.120 0.000 2.071 19 L HA -0.108 4.180 4.340 -0.088 0.000 0.201 19 L C 2.582 179.504 176.870 0.086 0.000 1.076 19 L CA 1.629 56.534 54.840 0.108 0.000 0.755 19 L CB -0.447 41.667 42.059 0.091 0.000 0.915 19 L HN 0.518 nan 8.230 nan 0.000 0.445 20 K N -0.161 120.284 120.400 0.075 0.000 2.281 20 K HA -0.217 4.051 4.320 -0.088 0.000 0.203 20 K C 1.195 177.788 176.600 -0.011 0.000 1.046 20 K CA 1.758 58.071 56.287 0.043 0.000 0.938 20 K CB -0.243 32.287 32.500 0.049 0.000 0.737 20 K HN 0.334 nan 8.250 nan 0.000 0.458 21 D N 0.854 121.244 120.400 -0.017 0.000 2.149 21 D HA -0.097 4.491 4.640 -0.088 0.000 0.201 21 D C 1.887 177.950 176.300 -0.395 0.000 0.972 21 D CA 0.884 54.814 54.000 -0.117 0.000 0.835 21 D CB 0.131 40.947 40.800 0.027 0.000 0.966 21 D HN 0.233 nan 8.370 nan 0.000 0.476 22 L N 0.424 121.527 121.223 -0.200 0.000 2.249 22 L HA 0.182 4.470 4.340 -0.088 0.000 0.207 22 L C 0.627 177.433 176.870 -0.107 0.000 1.090 22 L CA 0.782 55.484 54.840 -0.230 0.000 0.802 22 L CB 0.226 42.386 42.059 0.167 0.000 0.947 22 L HN -0.061 nan 8.230 nan 0.000 0.453 23 I N -4.971 115.583 120.570 -0.027 0.000 2.994 23 I HA 0.453 4.570 4.170 -0.088 0.000 0.306 23 I C 0.127 176.258 176.117 0.022 0.000 1.195 23 I CA -0.717 60.592 61.300 0.016 0.000 1.001 23 I CB 1.691 39.723 38.000 0.054 0.000 1.244 23 I HN -0.203 nan 8.210 nan 0.000 0.437 24 N N 1.261 119.981 118.700 0.033 0.000 2.322 24 N HA 0.111 4.798 4.740 -0.088 0.000 0.181 24 N C -0.530 175.019 175.510 0.065 0.000 1.088 24 N CA 0.305 53.379 53.050 0.039 0.000 0.885 24 N CB 0.633 39.136 38.487 0.027 0.000 1.013 24 N HN 0.840 nan 8.380 nan 0.000 0.472 25 E N -1.104 119.142 120.200 0.076 0.000 2.390 25 E HA 0.633 4.931 4.350 -0.088 0.000 0.280 25 E C -1.778 174.884 176.600 0.104 0.000 0.992 25 E CA -1.236 55.223 56.400 0.098 0.000 0.790 25 E CB 1.551 31.298 29.700 0.077 0.000 1.248 25 E HN 0.024 nan 8.360 nan 0.000 0.447 26 A N 0.699 123.606 122.820 0.146 0.000 2.586 26 A HA 0.552 4.819 4.320 -0.088 0.000 0.291 26 A C -1.573 176.129 177.584 0.197 0.000 1.062 26 A CA -0.660 51.449 52.037 0.119 0.000 0.666 26 A CB 1.635 20.668 19.000 0.055 0.000 1.281 26 A HN 0.692 nan 8.150 nan 0.000 0.421 27 C N 1.143 120.514 119.300 0.118 0.000 2.325 27 C HA 0.647 5.055 4.460 -0.088 0.000 0.347 27 C C -0.904 174.173 174.990 0.145 0.000 1.263 27 C CA -0.300 58.813 59.018 0.157 0.000 1.806 27 C CB -1.140 26.639 27.740 0.064 0.000 2.405 27 C HN 0.549 nan 8.230 nan 0.000 0.537 28 W N 4.703 125.990 121.300 -0.022 0.000 2.342 28 W HA 0.317 4.933 4.660 -0.073 0.000 0.310 28 W C 0.109 176.585 176.519 -0.071 0.000 1.128 28 W CA -0.384 56.940 57.345 -0.036 0.000 1.322 28 W CB 0.282 29.725 29.460 -0.028 0.000 1.251 28 W HN 0.562 nan 8.180 nan 0.000 0.439 29 D N 4.291 124.720 120.400 0.047 0.000 2.347 29 D HA 0.173 4.761 4.640 -0.088 0.000 0.235 29 D C 0.085 176.366 176.300 -0.032 0.000 1.149 29 D CA -0.154 53.846 54.000 -0.001 0.000 0.850 29 D CB 1.191 41.978 40.800 -0.023 0.000 1.061 29 D HN 0.014 nan 8.370 nan 0.000 0.487 30 I N 2.041 122.548 120.570 -0.104 0.000 2.365 30 I HA 0.240 4.357 4.170 -0.088 0.000 0.291 30 I C 0.967 177.017 176.117 -0.111 0.000 1.004 30 I CA -0.433 60.737 61.300 -0.217 0.000 1.311 30 I CB 0.722 38.355 38.000 -0.611 0.000 1.401 30 I HN 0.282 nan 8.210 nan 0.000 0.491 31 S N 2.658 118.348 115.700 -0.016 0.000 2.688 31 S HA 0.338 4.756 4.470 -0.088 0.000 0.275 31 S C 0.494 175.173 174.600 0.131 0.000 1.175 31 S CA -0.120 58.099 58.200 0.032 0.000 0.818 31 S CB 1.341 64.548 63.200 0.012 0.000 1.157 31 S HN 0.537 nan 8.310 nan 0.000 0.482 32 S N 0.466 116.238 115.700 0.120 0.000 2.555 32 S HA -0.026 4.392 4.470 -0.088 0.000 0.230 32 S C 1.580 176.230 174.600 0.084 0.000 0.978 32 S CA 0.911 59.223 58.200 0.187 0.000 0.934 32 S CB -0.814 62.461 63.200 0.124 0.000 0.766 32 S HN 1.172 nan 8.310 nan 0.000 0.533 33 S N 0.258 115.971 115.700 0.021 0.000 2.486 33 S HA 0.588 5.005 4.470 -0.088 0.000 0.220 33 S C 1.083 175.620 174.600 -0.105 0.000 1.011 33 S CA 0.276 58.450 58.200 -0.043 0.000 0.921 33 S CB 0.060 63.250 63.200 -0.018 0.000 0.785 33 S HN 1.059 nan 8.310 nan 0.000 0.517 34 G N 0.201 108.966 108.800 -0.058 0.000 2.347 34 G HA2 0.260 4.168 3.960 -0.088 0.000 0.224 34 G HA3 0.260 4.168 3.960 -0.088 0.000 0.224 34 G C -1.710 173.235 174.900 0.075 0.000 1.318 34 G CA -0.287 44.780 45.100 -0.056 0.000 1.016 34 G HN 0.600 nan 8.290 nan 0.000 0.469 35 V N 1.595 121.573 119.914 0.106 0.000 2.448 35 V HA 0.730 4.798 4.120 -0.088 0.000 0.295 35 V C -0.484 175.608 176.094 -0.003 0.000 1.025 35 V CA -0.820 61.543 62.300 0.106 0.000 0.859 35 V CB 1.550 33.533 31.823 0.268 0.000 0.988 35 V HN 0.761 nan 8.190 nan 0.000 0.431 36 N N 4.028 122.693 118.700 -0.058 0.000 2.295 36 N HA 0.674 5.362 4.740 -0.088 0.000 0.293 36 N C -1.518 173.872 175.510 -0.199 0.000 1.040 36 N CA -0.399 52.579 53.050 -0.120 0.000 0.840 36 N CB 2.045 40.488 38.487 -0.075 0.000 1.468 36 N HN 0.768 nan 8.380 nan 0.000 0.478 37 L N 1.975 123.035 121.223 -0.271 0.000 2.422 37 L HA 0.609 4.897 4.340 -0.088 0.000 0.264 37 L C -1.665 175.064 176.870 -0.236 0.000 0.984 37 L CA -0.450 54.182 54.840 -0.346 0.000 0.819 37 L CB 1.916 43.556 42.059 -0.697 0.000 1.330 37 L HN 0.628 nan 8.230 nan 0.000 0.410 38 Q N 3.570 123.261 119.800 -0.181 0.000 2.284 38 Q HA 0.628 4.915 4.340 -0.088 0.000 0.269 38 Q C -2.093 173.849 176.000 -0.097 0.000 1.026 38 Q CA -0.390 55.334 55.803 -0.131 0.000 0.831 38 Q CB 2.348 31.020 28.738 -0.109 0.000 1.322 38 Q HN 0.748 nan 8.270 nan 0.000 0.419 39 S N 3.773 119.428 115.700 -0.076 0.000 2.565 39 S HA 0.492 4.910 4.470 -0.088 0.000 0.274 39 S C -1.210 173.390 174.600 0.000 0.000 1.144 39 S CA -0.675 57.505 58.200 -0.034 0.000 0.849 39 S CB 1.414 64.610 63.200 -0.008 0.000 1.103 39 S HN 0.704 nan 8.310 nan 0.000 0.455 40 M N 3.589 123.198 119.600 0.014 0.000 2.250 40 M HA 0.272 4.699 4.480 -0.088 0.000 0.344 40 M C 0.408 176.799 176.300 0.153 0.000 1.150 40 M CA -0.594 54.749 55.300 0.072 0.000 1.147 40 M CB 0.519 33.130 32.600 0.019 0.000 1.498 40 M HN 0.824 nan 8.290 nan 0.000 0.461 41 D N 1.147 121.671 120.400 0.206 0.000 2.362 41 D HA -0.046 4.542 4.640 -0.088 0.000 0.238 41 D C 0.812 177.256 176.300 0.241 0.000 1.212 41 D CA 0.147 54.279 54.000 0.220 0.000 0.902 41 D CB 0.712 41.697 40.800 0.309 0.000 1.180 41 D HN 0.731 nan 8.370 nan 0.000 0.445 42 S N 0.605 116.404 115.700 0.165 0.000 2.474 42 S HA -0.131 4.287 4.470 -0.088 0.000 0.235 42 S C 1.680 176.289 174.600 0.015 0.000 0.997 42 S CA 0.729 58.984 58.200 0.092 0.000 0.949 42 S CB -0.133 63.098 63.200 0.051 0.000 0.766 42 S HN 0.421 nan 8.310 nan 0.000 0.517 43 S N 0.319 116.086 115.700 0.112 0.000 2.528 43 S HA 0.187 4.605 4.470 -0.088 0.000 0.219 43 S C -0.127 174.544 174.600 0.119 0.000 0.985 43 S CA -0.126 58.120 58.200 0.077 0.000 0.914 43 S CB -0.507 62.803 63.200 0.185 0.000 0.776 43 S HN 0.825 nan 8.310 nan 0.000 0.526 44 H N -1.373 117.745 119.070 0.080 0.000 2.944 44 H HA -0.113 4.390 4.556 -0.088 0.000 0.313 44 H C 0.140 175.485 175.328 0.029 0.000 1.293 44 H CA 0.133 56.211 56.048 0.050 0.000 1.173 44 H CB -1.606 28.180 29.762 0.039 0.000 1.420 44 H HN 0.188 nan 8.280 nan 0.000 0.432 45 V N -0.658 119.323 119.914 0.111 0.000 3.480 45 V HA 0.085 4.153 4.120 -0.088 0.000 0.263 45 V C 0.767 176.833 176.094 -0.046 0.000 1.442 45 V CA 1.167 63.446 62.300 -0.035 0.000 1.053 45 V CB 1.376 33.070 31.823 -0.215 0.000 0.846 45 V HN 0.531 nan 8.190 nan 0.000 0.440 46 S N -0.326 115.410 115.700 0.060 0.000 2.671 46 S HA 0.837 5.254 4.470 -0.088 0.000 0.277 46 S C -1.305 173.422 174.600 0.211 0.000 1.165 46 S CA -0.646 57.680 58.200 0.210 0.000 0.822 46 S CB 2.801 66.259 63.200 0.430 0.000 1.150 46 S HN 0.152 nan 8.310 nan 0.000 0.479 47 L N 0.972 122.336 121.223 0.234 0.000 2.513 47 L HA 0.781 5.068 4.340 -0.088 0.000 0.261 47 L C -1.899 175.033 176.870 0.104 0.000 0.945 47 L CA -0.671 54.236 54.840 0.112 0.000 0.848 47 L CB 1.914 43.952 42.059 -0.035 0.000 1.334 47 L HN 0.757 nan 8.230 nan 0.000 0.407 48 V N 2.972 122.887 119.914 0.001 0.000 2.667 48 V HA 0.655 4.722 4.120 -0.088 0.000 0.308 48 V C -0.703 175.306 176.094 -0.142 0.000 1.048 48 V CA -0.604 61.590 62.300 -0.177 0.000 0.928 48 V CB 1.586 33.280 31.823 -0.214 0.000 1.004 48 V HN 0.737 nan 8.190 nan 0.000 0.444 49 Q N 3.005 122.711 119.800 -0.156 0.000 2.285 49 Q HA 0.605 4.892 4.340 -0.088 0.000 0.269 49 Q C -2.162 173.791 176.000 -0.079 0.000 1.030 49 Q CA -0.586 55.173 55.803 -0.073 0.000 0.788 49 Q CB 2.457 31.233 28.738 0.063 0.000 1.266 49 Q HN 0.782 nan 8.270 nan 0.000 0.438 50 L N 2.418 123.556 121.223 -0.141 0.000 2.386 50 L HA 0.709 4.996 4.340 -0.088 0.000 0.271 50 L C -1.352 175.380 176.870 -0.231 0.000 0.993 50 L CA 0.092 54.822 54.840 -0.184 0.000 0.819 50 L CB 2.496 44.396 42.059 -0.264 0.000 1.294 50 L HN 0.508 nan 8.230 nan 0.000 0.414 51 T N 5.975 120.311 114.554 -0.365 0.000 2.841 51 T HA 0.624 4.921 4.350 -0.088 0.000 0.285 51 T C -0.800 173.750 174.700 -0.250 0.000 0.991 51 T CA -0.285 61.610 62.100 -0.342 0.000 0.966 51 T CB 1.101 69.669 68.868 -0.501 0.000 0.962 51 T HN 0.468 nan 8.240 nan 0.000 0.438 52 L N 3.062 124.245 121.223 -0.067 0.000 2.349 52 L HA 0.567 4.855 4.340 -0.088 0.000 0.278 52 L C 0.438 177.370 176.870 0.103 0.000 0.996 52 L CA -0.909 53.946 54.840 0.025 0.000 0.825 52 L CB 1.780 43.959 42.059 0.199 0.000 1.243 52 L HN 0.341 nan 8.230 nan 0.000 0.412 53 R N 0.683 121.184 120.500 0.002 0.000 2.441 53 R HA 0.146 4.433 4.340 -0.088 0.000 0.284 53 R C 1.342 177.656 176.300 0.022 0.000 1.070 53 R CA 0.132 56.222 56.100 -0.017 0.000 1.047 53 R CB 1.484 31.753 30.300 -0.052 0.000 1.016 53 R HN 0.857 nan 8.270 nan 0.000 0.477 54 S N 2.204 117.801 115.700 -0.171 0.000 2.374 54 S HA -0.253 4.165 4.470 -0.088 0.000 0.227 54 S C 1.245 175.808 174.600 -0.061 0.000 1.037 54 S CA 1.493 59.444 58.200 -0.416 0.000 1.024 54 S CB -0.287 62.474 63.200 -0.733 0.000 0.861 54 S HN 0.696 nan 8.310 nan 0.000 0.456 55 E N 1.488 121.661 120.200 -0.044 0.000 2.169 55 E HA -0.162 4.136 4.350 -0.088 0.000 0.202 55 E C 2.224 178.828 176.600 0.007 0.000 1.016 55 E CA 1.156 57.555 56.400 -0.002 0.000 0.817 55 E CB -0.793 28.896 29.700 -0.018 0.000 0.736 55 E HN 0.774 nan 8.360 nan 0.000 0.462 56 G N 0.275 109.052 108.800 -0.038 0.000 2.484 56 G HA2 -0.092 3.815 3.960 -0.088 0.000 0.218 56 G HA3 -0.092 3.815 3.960 -0.088 0.000 0.218 56 G C 0.343 175.110 174.900 -0.222 0.000 1.130 56 G CA -0.145 44.866 45.100 -0.148 0.000 0.784 56 G HN -0.004 nan 8.290 nan 0.000 0.543 57 F N 0.657 120.627 119.950 0.033 0.000 2.410 57 F HA 0.251 4.727 4.527 -0.085 0.000 0.334 57 F C 1.392 177.239 175.800 0.079 0.000 1.134 57 F CA -0.448 57.609 58.000 0.095 0.000 1.227 57 F CB 0.926 40.057 39.000 0.218 0.000 1.194 57 F HN -0.048 nan 8.300 nan 0.000 0.571 58 D N 0.012 120.558 120.400 0.243 0.000 2.213 58 D HA -0.012 4.575 4.640 -0.088 0.000 0.205 58 D C 0.318 176.716 176.300 0.164 0.000 0.961 58 D CA 1.304 55.396 54.000 0.152 0.000 0.853 58 D CB 0.377 41.245 40.800 0.113 0.000 0.967 58 D HN 0.376 nan 8.370 nan 0.000 0.496 59 T N -0.625 114.058 114.554 0.215 0.000 2.912 59 T HA 0.433 4.730 4.350 -0.088 0.000 0.299 59 T C -1.594 173.258 174.700 0.254 0.000 1.052 59 T CA -0.507 61.698 62.100 0.175 0.000 0.996 59 T CB 2.279 71.200 68.868 0.089 0.000 1.070 59 T HN -0.061 nan 8.240 nan 0.000 0.465 60 Y N 1.847 122.176 120.300 0.048 0.000 2.521 60 Y HA 0.620 5.122 4.550 -0.080 0.000 0.328 60 Y C -1.114 174.798 175.900 0.020 0.000 1.151 60 Y CA -0.891 57.215 58.100 0.011 0.000 1.054 60 Y CB 1.328 39.824 38.460 0.060 0.000 1.338 60 Y HN 0.658 nan 8.280 nan 0.000 0.453 61 R N 4.954 125.267 120.500 -0.312 0.000 2.522 61 R HA 0.671 4.958 4.340 -0.088 0.000 0.273 61 R C -2.443 173.740 176.300 -0.195 0.000 1.133 61 R CA -0.460 55.572 56.100 -0.112 0.000 0.969 61 R CB 1.257 31.510 30.300 -0.078 0.000 1.235 61 R HN 0.834 nan 8.270 nan 0.000 0.433 62 C N 4.523 123.820 119.300 -0.006 0.000 2.599 62 C HA 0.423 4.831 4.460 -0.088 0.000 0.354 62 C C -0.479 174.545 174.990 0.056 0.000 1.092 62 C CA -0.474 58.569 59.018 0.043 0.000 1.280 62 C CB 1.085 28.883 27.740 0.096 0.000 1.829 62 C HN 0.986 nan 8.230 nan 0.000 0.454 63 D N 3.149 123.571 120.400 0.037 0.000 2.501 63 D HA 0.289 4.877 4.640 -0.088 0.000 0.224 63 D C 0.117 176.431 176.300 0.022 0.000 1.202 63 D CA -0.045 53.973 54.000 0.030 0.000 0.829 63 D CB 0.051 40.864 40.800 0.020 0.000 1.023 63 D HN 0.649 nan 8.370 nan 0.000 0.499 64 R N 0.058 120.569 120.500 0.018 0.000 2.808 64 R HA 0.197 4.485 4.340 -0.088 0.000 0.254 64 R C -1.389 174.906 176.300 -0.009 0.000 1.145 64 R CA -0.806 55.299 56.100 0.007 0.000 1.066 64 R CB 0.608 30.912 30.300 0.006 0.000 1.268 64 R HN -0.132 nan 8.270 nan 0.000 0.447 65 N N 3.249 121.943 118.700 -0.010 0.000 2.223 65 N HA -0.029 4.659 4.740 -0.088 0.000 0.271 65 N C -0.363 175.123 175.510 -0.040 0.000 1.315 65 N CA 0.826 53.860 53.050 -0.027 0.000 0.835 65 N CB 0.369 38.846 38.487 -0.016 0.000 1.066 65 N HN 0.345 nan 8.380 nan 0.000 0.486 66 L N 0.345 121.522 121.223 -0.076 0.000 2.334 66 L HA 0.770 5.057 4.340 -0.088 0.000 0.270 66 L C 0.342 177.184 176.870 -0.047 0.000 1.018 66 L CA -1.319 53.483 54.840 -0.064 0.000 0.811 66 L CB 1.440 43.441 42.059 -0.096 0.000 1.271 66 L HN 0.373 nan 8.230 nan 0.000 0.443 67 A N 2.849 125.659 122.820 -0.017 0.000 2.664 67 A HA 0.629 4.896 4.320 -0.088 0.000 0.338 67 A C -0.327 177.277 177.584 0.032 0.000 1.280 67 A CA -0.479 51.564 52.037 0.010 0.000 0.809 67 A CB 0.303 19.309 19.000 0.011 0.000 1.114 67 A HN 0.721 nan 8.150 nan 0.000 0.479 68 M N 1.918 121.551 119.600 0.054 0.000 2.146 68 M HA 0.360 4.787 4.480 -0.088 0.000 0.357 68 M C 0.783 177.150 176.300 0.112 0.000 1.261 68 M CA 0.039 55.372 55.300 0.054 0.000 1.106 68 M CB 1.399 34.003 32.600 0.007 0.000 1.612 68 M HN 0.636 nan 8.290 nan 0.000 0.470 69 G N 3.173 112.017 108.800 0.073 0.000 2.350 69 G HA2 0.517 4.424 3.960 -0.088 0.000 0.306 69 G HA3 0.517 4.424 3.960 -0.088 0.000 0.306 69 G C -0.671 174.272 174.900 0.073 0.000 1.094 69 G CA -0.391 44.765 45.100 0.094 0.000 0.953 69 G HN 0.551 nan 8.290 nan 0.000 0.420 70 V N 3.643 123.630 119.914 0.123 0.000 2.459 70 V HA 0.252 4.319 4.120 -0.088 0.000 0.295 70 V C 0.152 176.307 176.094 0.101 0.000 1.029 70 V CA -1.437 60.903 62.300 0.066 0.000 0.874 70 V CB 1.692 33.523 31.823 0.014 0.000 0.985 70 V HN 0.749 nan 8.190 nan 0.000 0.438 71 N N 4.117 122.850 118.700 0.055 0.000 2.406 71 N HA 0.144 4.831 4.740 -0.088 0.000 0.265 71 N C 0.802 176.356 175.510 0.073 0.000 1.203 71 N CA 0.133 53.219 53.050 0.060 0.000 0.945 71 N CB 1.007 39.515 38.487 0.036 0.000 1.165 71 N HN 0.678 nan 8.380 nan 0.000 0.485 72 L N 2.539 123.828 121.223 0.110 0.000 2.217 72 L HA -0.106 4.181 4.340 -0.088 0.000 0.211 72 L C 2.017 178.939 176.870 0.086 0.000 1.107 72 L CA 0.831 55.753 54.840 0.137 0.000 0.783 72 L CB -0.313 41.847 42.059 0.169 0.000 0.919 72 L HN 0.478 nan 8.230 nan 0.000 0.442 73 T N -1.068 113.522 114.554 0.060 0.000 2.701 73 T HA -0.153 4.145 4.350 -0.088 0.000 0.263 73 T C 2.157 176.875 174.700 0.030 0.000 1.040 73 T CA 1.595 63.719 62.100 0.040 0.000 1.147 73 T CB -0.171 68.715 68.868 0.030 0.000 0.865 73 T HN 0.235 nan 8.240 nan 0.000 0.426 74 S N 1.209 116.924 115.700 0.025 0.000 2.389 74 S HA -0.188 4.230 4.470 -0.088 0.000 0.231 74 S C 2.017 176.620 174.600 0.005 0.000 1.052 74 S CA 1.583 59.791 58.200 0.013 0.000 1.053 74 S CB -0.432 62.775 63.200 0.011 0.000 0.886 74 S HN 0.415 nan 8.310 nan 0.000 0.456 75 M N 1.264 120.873 119.600 0.014 0.000 2.254 75 M HA -0.091 4.337 4.480 -0.088 0.000 0.265 75 M C 2.178 178.489 176.300 0.018 0.000 1.066 75 M CA 1.497 56.798 55.300 0.001 0.000 1.123 75 M CB -0.198 32.396 32.600 -0.011 0.000 1.388 75 M HN 0.458 nan 8.290 nan 0.000 0.425 76 S N -0.362 115.358 115.700 0.034 0.000 2.436 76 S HA -0.076 4.342 4.470 -0.088 0.000 0.228 76 S C 1.751 176.352 174.600 0.002 0.000 1.014 76 S CA 0.778 58.995 58.200 0.028 0.000 0.950 76 S CB -0.336 62.888 63.200 0.041 0.000 0.784 76 S HN 0.469 nan 8.310 nan 0.000 0.504 77 K N 1.019 121.418 120.400 -0.003 0.000 2.063 77 K HA 0.083 4.350 4.320 -0.088 0.000 0.208 77 K C 1.972 178.540 176.600 -0.054 0.000 1.048 77 K CA 1.734 58.009 56.287 -0.019 0.000 0.928 77 K CB -0.410 32.084 32.500 -0.011 0.000 0.713 77 K HN 0.419 nan 8.250 nan 0.000 0.442 78 I N 0.843 121.371 120.570 -0.069 0.000 2.226 78 I HA -0.283 3.834 4.170 -0.088 0.000 0.245 78 I C 2.015 178.107 176.117 -0.042 0.000 1.100 78 I CA 1.185 62.392 61.300 -0.155 0.000 1.374 78 I CB -0.144 37.777 38.000 -0.131 0.000 1.057 78 I HN 0.157 nan 8.210 nan 0.000 0.413 79 L N 0.370 121.596 121.223 0.005 0.000 2.217 79 L HA -0.154 4.134 4.340 -0.088 0.000 0.211 79 L C 2.327 179.116 176.870 -0.135 0.000 1.107 79 L CA 0.978 55.782 54.840 -0.060 0.000 0.783 79 L CB -0.433 41.601 42.059 -0.042 0.000 0.919 79 L HN 0.170 nan 8.230 nan 0.000 0.442 80 K N -0.652 119.704 120.400 -0.073 0.000 2.360 80 K HA -0.120 4.148 4.320 -0.088 0.000 0.201 80 K C 1.684 178.250 176.600 -0.057 0.000 1.046 80 K CA 0.887 57.137 56.287 -0.063 0.000 0.945 80 K CB -0.227 32.252 32.500 -0.034 0.000 0.750 80 K HN 0.404 nan 8.250 nan 0.000 0.464 81 C N 0.810 120.082 119.300 -0.047 0.000 2.697 81 C HA 0.284 4.692 4.460 -0.088 0.000 0.267 81 C C 1.107 176.179 174.990 0.136 0.000 1.278 81 C CA -0.844 58.201 59.018 0.045 0.000 1.708 81 C CB -1.041 26.660 27.740 -0.064 0.000 1.860 81 C HN 0.286 nan 8.230 nan 0.000 0.589 82 A N 0.723 123.394 122.820 -0.249 0.000 2.306 82 A HA 0.626 4.894 4.320 -0.088 0.000 0.314 82 A C 0.615 178.048 177.584 -0.252 0.000 1.164 82 A CA 0.109 51.782 52.037 -0.607 0.000 0.822 82 A CB 0.220 18.323 19.000 -1.496 0.000 1.130 82 A HN 0.452 nan 8.150 nan 0.000 0.496 83 G N 0.415 109.134 108.800 -0.134 0.000 2.569 83 G HA2 0.251 4.158 3.960 -0.088 0.000 0.249 83 G HA3 0.251 4.158 3.960 -0.088 0.000 0.249 83 G C 0.516 175.357 174.900 -0.099 0.000 1.216 83 G CA -0.464 44.594 45.100 -0.071 0.000 0.845 83 G HN 0.736 nan 8.290 nan 0.000 0.568 84 N N -0.090 118.571 118.700 -0.064 0.000 2.459 84 N HA -0.074 4.614 4.740 -0.088 0.000 0.181 84 N C 1.313 176.795 175.510 -0.047 0.000 1.046 84 N CA 0.660 53.674 53.050 -0.060 0.000 0.904 84 N CB 0.359 38.822 38.487 -0.040 0.000 0.964 84 N HN 0.528 nan 8.380 nan 0.000 0.444 85 E N 0.342 120.522 120.200 -0.034 0.000 2.481 85 E HA 0.088 4.385 4.350 -0.088 0.000 0.198 85 E C -0.345 176.247 176.600 -0.015 0.000 1.027 85 E CA -0.085 56.303 56.400 -0.019 0.000 0.900 85 E CB 0.013 29.709 29.700 -0.007 0.000 0.993 85 E HN 0.198 nan 8.360 nan 0.000 0.482 86 D N 0.877 121.258 120.400 -0.031 0.000 2.382 86 D HA 0.111 4.698 4.640 -0.088 0.000 0.240 86 D C 0.382 176.683 176.300 0.001 0.000 1.146 86 D CA 0.101 54.094 54.000 -0.012 0.000 0.897 86 D CB 0.943 41.711 40.800 -0.053 0.000 1.197 86 D HN -0.010 nan 8.370 nan 0.000 0.432 87 I N 2.527 123.124 120.570 0.045 0.000 2.371 87 I HA 0.209 4.327 4.170 -0.088 0.000 0.290 87 I C 0.171 176.358 176.117 0.117 0.000 1.028 87 I CA -0.299 61.041 61.300 0.067 0.000 1.345 87 I CB 0.465 38.506 38.000 0.069 0.000 1.407 87 I HN 0.054 nan 8.210 nan 0.000 0.501 88 I N 5.655 126.299 120.570 0.123 0.000 2.404 88 I HA 0.365 4.482 4.170 -0.088 0.000 0.293 88 I C -0.173 176.050 176.117 0.177 0.000 0.992 88 I CA -0.342 61.082 61.300 0.207 0.000 1.149 88 I CB 1.933 40.027 38.000 0.158 0.000 1.315 88 I HN 0.493 nan 8.210 nan 0.000 0.446 89 T N 6.858 121.502 114.554 0.150 0.000 2.829 89 T HA 0.666 4.963 4.350 -0.088 0.000 0.280 89 T C -0.359 174.325 174.700 -0.027 0.000 0.999 89 T CA -0.526 61.596 62.100 0.036 0.000 0.983 89 T CB 1.693 70.551 68.868 -0.016 0.000 0.968 89 T HN 0.271 nan 8.240 nan 0.000 0.446 90 L N 2.564 123.690 121.223 -0.161 0.000 2.346 90 L HA 0.769 5.056 4.340 -0.088 0.000 0.274 90 L C 0.092 176.642 176.870 -0.534 0.000 1.007 90 L CA -0.906 53.786 54.840 -0.246 0.000 0.818 90 L CB 1.904 43.871 42.059 -0.153 0.000 1.284 90 L HN 0.392 nan 8.230 nan 0.000 0.424 91 R N 1.620 121.885 120.500 -0.392 0.000 2.626 91 R HA 0.886 5.173 4.340 -0.088 0.000 0.274 91 R C -1.905 174.299 176.300 -0.160 0.000 1.031 91 R CA -0.501 55.364 56.100 -0.391 0.000 0.898 91 R CB 2.402 32.553 30.300 -0.248 0.000 1.222 91 R HN 0.803 nan 8.270 nan 0.000 0.455 92 A N 2.364 125.151 122.820 -0.055 0.000 2.589 92 A HA 0.539 4.807 4.320 -0.088 0.000 0.296 92 A C -1.624 175.992 177.584 0.053 0.000 1.062 92 A CA -0.658 51.421 52.037 0.069 0.000 0.686 92 A CB 1.955 21.083 19.000 0.214 0.000 1.282 92 A HN 0.655 nan 8.150 nan 0.000 0.404 97 D N 0.137 120.534 120.400 -0.005 0.000 2.388 97 D HA 0.286 4.874 4.640 -0.088 0.000 0.221 97 D C 0.470 176.764 176.300 -0.010 0.000 1.133 97 D CA 0.848 54.845 54.000 -0.005 0.000 0.831 97 D CB 0.014 40.811 40.800 -0.004 0.000 0.962 97 D HN 0.890 nan 8.370 nan 0.000 0.502 98 T N -2.354 112.192 114.554 -0.013 0.000 2.903 98 T HA 0.558 4.855 4.350 -0.088 0.000 0.299 98 T C -1.014 173.673 174.700 -0.022 0.000 1.093 98 T CA -1.115 60.973 62.100 -0.020 0.000 1.002 98 T CB 2.107 70.962 68.868 -0.023 0.000 1.127 98 T HN 0.007 nan 8.240 nan 0.000 0.488 99 L N 2.445 123.647 121.223 -0.035 0.000 2.296 99 L HA 0.827 5.115 4.340 -0.088 0.000 0.286 99 L C 0.041 176.881 176.870 -0.050 0.000 1.023 99 L CA -0.593 54.222 54.840 -0.040 0.000 0.812 99 L CB 0.832 42.845 42.059 -0.077 0.000 1.223 99 L HN 1.077 nan 8.230 nan 0.000 0.421 100 A N 5.689 128.473 122.820 -0.060 0.000 2.331 100 A HA 0.701 4.969 4.320 -0.088 0.000 0.283 100 A C -1.054 176.481 177.584 -0.082 0.000 1.142 100 A CA -0.351 51.640 52.037 -0.077 0.000 0.812 100 A CB 0.214 19.159 19.000 -0.093 0.000 1.074 100 A HN 0.650 nan 8.150 nan 0.000 0.497 101 L N 2.881 124.054 121.223 -0.084 0.000 2.349 101 L HA 0.493 4.780 4.340 -0.088 0.000 0.278 101 L C -0.490 176.247 176.870 -0.221 0.000 0.996 101 L CA -0.240 54.556 54.840 -0.072 0.000 0.825 101 L CB 1.936 43.989 42.059 -0.009 0.000 1.243 101 L HN 0.402 nan 8.230 nan 0.000 0.412 102 V N 3.847 123.699 119.914 -0.102 0.000 2.417 102 V HA 0.514 4.581 4.120 -0.088 0.000 0.291 102 V C -0.852 175.345 176.094 0.172 0.000 1.024 102 V CA -0.423 61.813 62.300 -0.106 0.000 0.861 102 V CB 1.553 33.347 31.823 -0.047 0.000 0.985 102 V HN 0.352 nan 8.190 nan 0.000 0.436 103 F N 2.837 122.834 119.950 0.079 0.000 2.403 103 F HA 0.564 5.060 4.527 -0.052 0.000 0.355 103 F C 0.419 176.248 175.800 0.048 0.000 1.119 103 F CA -1.745 56.298 58.000 0.072 0.000 1.007 103 F CB 1.154 40.219 39.000 0.109 0.000 1.194 103 F HN 0.474 nan 8.300 nan 0.000 0.443 104 E N 1.771 122.096 120.200 0.208 0.000 2.166 104 E HA 0.702 5.000 4.350 -0.088 0.000 0.275 104 E C -0.388 176.268 176.600 0.093 0.000 0.941 104 E CA -0.905 55.566 56.400 0.118 0.000 0.784 104 E CB 1.973 31.719 29.700 0.076 0.000 1.115 104 E HN 0.643 nan 8.360 nan 0.000 0.399 105 A N 4.144 127.009 122.820 0.075 0.000 2.296 105 A HA 0.294 4.562 4.320 -0.088 0.000 0.264 105 A C -1.558 176.049 177.584 0.039 0.000 1.097 105 A CA -1.070 51.000 52.037 0.055 0.000 0.811 105 A CB -0.126 18.903 19.000 0.049 0.000 1.072 105 A HN 0.467 nan 8.150 nan 0.000 0.495 106 P HA -0.173 nan 4.420 nan 0.000 0.213 106 P C 0.911 178.223 177.300 0.020 0.000 1.170 106 P CA 1.631 64.744 63.100 0.022 0.000 0.898 106 P CB -0.262 31.447 31.700 0.016 0.000 0.787 107 N N 0.180 118.891 118.700 0.020 0.000 2.666 107 N HA -0.181 4.507 4.740 -0.088 0.000 0.194 107 N C 0.647 176.167 175.510 0.017 0.000 1.220 107 N CA 0.794 53.854 53.050 0.017 0.000 0.928 107 N CB -1.119 37.377 38.487 0.015 0.000 0.997 107 N HN 0.296 nan 8.380 nan 0.000 0.447 108 Q N -1.662 118.151 119.800 0.021 0.000 2.177 108 Q HA -0.302 3.986 4.340 -0.088 0.000 0.174 108 Q C 0.430 176.440 176.000 0.017 0.000 0.609 108 Q CA 1.980 57.794 55.803 0.019 0.000 1.453 108 Q CB -1.431 27.316 28.738 0.015 0.000 1.591 108 Q HN 0.929 nan 8.270 nan 0.000 0.818 109 E N 1.125 121.335 120.200 0.017 0.000 2.479 109 E HA 0.122 4.420 4.350 -0.088 0.000 0.193 109 E C 0.329 176.938 176.600 0.016 0.000 1.049 109 E CA 0.118 56.526 56.400 0.013 0.000 0.870 109 E CB 0.333 30.039 29.700 0.011 0.000 0.944 109 E HN 0.172 nan 8.360 nan 0.000 0.492 110 K N 1.184 121.599 120.400 0.025 0.000 2.545 110 K HA 0.375 4.643 4.320 -0.088 0.000 0.252 110 K C -1.761 174.865 176.600 0.044 0.000 0.948 110 K CA -0.694 55.612 56.287 0.032 0.000 0.827 110 K CB 2.100 34.626 32.500 0.044 0.000 1.128 110 K HN -0.034 nan 8.250 nan 0.000 0.429 111 V N 2.530 122.460 119.914 0.026 0.000 2.588 111 V HA 0.433 4.500 4.120 -0.088 0.000 0.304 111 V C -0.690 175.396 176.094 -0.012 0.000 1.042 111 V CA -0.824 61.490 62.300 0.024 0.000 0.877 111 V CB 1.945 33.766 31.823 -0.003 0.000 0.996 111 V HN 0.791 nan 8.190 nan 0.000 0.425 112 S N 2.636 118.336 115.700 -0.001 0.000 2.478 112 S HA 0.550 4.968 4.470 -0.088 0.000 0.312 112 S C -1.111 173.301 174.600 -0.314 0.000 1.094 112 S CA -0.602 57.527 58.200 -0.118 0.000 1.081 112 S CB 1.127 64.418 63.200 0.152 0.000 1.007 112 S HN 0.761 nan 8.310 nan 0.000 0.475 113 D N 2.605 122.711 120.400 -0.490 0.000 2.453 113 D HA 0.316 4.904 4.640 -0.088 0.000 0.238 113 D C -1.276 174.650 176.300 -0.623 0.000 1.088 113 D CA -0.086 53.654 54.000 -0.434 0.000 0.854 113 D CB 0.790 41.422 40.800 -0.281 0.000 1.076 113 D HN 0.388 nan 8.370 nan 0.000 0.533 114 Y N 0.857 120.949 120.300 -0.346 0.000 2.331 114 Y HA 0.241 4.748 4.550 -0.071 0.000 0.338 114 Y C 0.893 176.684 175.900 -0.182 0.000 0.992 114 Y CA -0.638 57.312 58.100 -0.250 0.000 1.121 114 Y CB 1.622 39.911 38.460 -0.285 0.000 1.184 114 Y HN 0.073 nan 8.280 nan 0.000 0.469 115 E N 5.007 125.199 120.200 -0.013 0.000 2.035 115 E HA 0.183 4.481 4.350 -0.088 0.000 0.271 115 E C -0.546 176.054 176.600 0.001 0.000 0.953 115 E CA -0.355 56.029 56.400 -0.027 0.000 0.777 115 E CB 1.422 31.094 29.700 -0.048 0.000 1.104 115 E HN 0.715 nan 8.360 nan 0.000 0.408 116 M N 2.663 122.259 119.600 -0.006 0.000 2.197 116 M HA 0.228 4.656 4.480 -0.088 0.000 0.305 116 M C -0.302 175.985 176.300 -0.021 0.000 1.162 116 M CA -0.038 55.256 55.300 -0.011 0.000 1.099 116 M CB 0.971 33.553 32.600 -0.030 0.000 1.430 116 M HN 0.128 nan 8.290 nan 0.000 0.481 117 K N 2.570 122.959 120.400 -0.018 0.000 2.378 117 K HA 0.568 4.835 4.320 -0.088 0.000 0.252 117 K C -1.751 174.840 176.600 -0.015 0.000 0.931 117 K CA -0.634 55.645 56.287 -0.014 0.000 0.794 117 K CB 1.489 33.986 32.500 -0.005 0.000 1.181 117 K HN 0.732 nan 8.250 nan 0.000 0.425 118 L N 3.619 124.835 121.223 -0.012 0.000 2.397 118 L HA 0.623 4.910 4.340 -0.088 0.000 0.266 118 L C 0.214 177.086 176.870 0.004 0.000 1.040 118 L CA -1.162 53.672 54.840 -0.009 0.000 0.800 118 L CB 1.379 43.432 42.059 -0.010 0.000 1.324 118 L HN 0.693 nan 8.230 nan 0.000 0.469 119 M N -1.754 117.854 119.600 0.014 0.000 2.719 119 M HA 0.569 4.996 4.480 -0.088 0.000 0.291 119 M C -1.782 174.533 176.300 0.025 0.000 1.264 119 M CA -0.935 54.377 55.300 0.020 0.000 0.811 119 M CB 1.988 34.603 32.600 0.025 0.000 1.756 119 M HN 0.130 nan 8.290 nan 0.000 0.464 120 D N 2.359 122.773 120.400 0.023 0.000 2.359 120 D HA 0.554 5.141 4.640 -0.088 0.000 0.230 120 D C -1.498 174.819 176.300 0.029 0.000 1.118 120 D CA -0.012 54.002 54.000 0.023 0.000 0.844 120 D CB 1.554 42.364 40.800 0.018 0.000 1.059 120 D HN 0.341 nan 8.370 nan 0.000 0.493 121 L N 3.087 124.330 121.223 0.033 0.000 2.325 121 L HA 0.280 4.568 4.340 -0.088 0.000 0.281 121 L C -0.776 176.113 176.870 0.031 0.000 1.004 121 L CA -0.640 54.223 54.840 0.038 0.000 0.823 121 L CB 1.590 43.680 42.059 0.052 0.000 1.236 121 L HN 0.103 nan 8.230 nan 0.000 0.415 122 D N 4.558 124.976 120.400 0.029 0.000 2.441 122 D HA 0.424 5.011 4.640 -0.088 0.000 0.221 122 D C -0.227 176.088 176.300 0.024 0.000 1.156 122 D CA 0.267 54.281 54.000 0.024 0.000 0.896 122 D CB 0.940 41.754 40.800 0.022 0.000 1.028 122 D HN 0.282 nan 8.370 nan 0.000 0.509 123 V N -0.371 119.554 119.914 0.018 0.000 3.126 123 V HA 0.804 4.872 4.120 -0.088 0.000 0.314 123 V C -0.522 175.572 176.094 0.001 0.000 1.138 123 V CA -1.038 61.270 62.300 0.012 0.000 1.034 123 V CB 2.860 34.690 31.823 0.012 0.000 1.075 123 V HN 0.305 nan 8.190 nan 0.000 0.442 124 E N 0.786 120.980 120.200 -0.010 0.000 2.314 124 E HA 0.380 4.677 4.350 -0.088 0.000 0.272 124 E C -1.313 175.266 176.600 -0.034 0.000 0.884 124 E CA -0.956 55.433 56.400 -0.019 0.000 0.753 124 E CB 1.799 31.488 29.700 -0.017 0.000 1.213 124 E HN 0.609 nan 8.360 nan 0.000 0.432 125 Q N 2.051 121.830 119.800 -0.036 0.000 2.263 125 Q HA 0.183 4.470 4.340 -0.088 0.000 0.289 125 Q C 0.117 176.082 176.000 -0.058 0.000 1.061 125 Q CA 0.367 56.141 55.803 -0.048 0.000 0.927 125 Q CB 0.287 29.001 28.738 -0.041 0.000 1.154 125 Q HN 0.459 nan 8.270 nan 0.000 0.378 126 L N 0.576 121.752 121.223 -0.079 0.000 2.421 126 L HA 0.476 4.763 4.340 -0.088 0.000 0.263 126 L C 1.018 177.832 176.870 -0.092 0.000 1.122 126 L CA -0.744 54.041 54.840 -0.093 0.000 0.804 126 L CB 0.764 42.749 42.059 -0.124 0.000 1.150 126 L HN 0.582 nan 8.230 nan 0.000 0.457 127 G N 2.014 110.762 108.800 -0.086 0.000 2.320 127 G HA2 0.563 4.470 3.960 -0.088 0.000 0.300 127 G HA3 0.563 4.470 3.960 -0.088 0.000 0.300 127 G C -0.405 174.433 174.900 -0.102 0.000 1.126 127 G CA -0.366 44.688 45.100 -0.076 0.000 0.896 127 G HN 0.487 nan 8.290 nan 0.000 0.436 128 I N 4.203 124.710 120.570 -0.104 0.000 2.503 128 I HA 0.174 4.292 4.170 -0.088 0.000 0.277 128 I C -1.784 174.303 176.117 -0.051 0.000 1.078 128 I CA -1.365 59.853 61.300 -0.137 0.000 1.184 128 I CB 1.204 39.082 38.000 -0.203 0.000 1.353 128 I HN 0.320 nan 8.210 nan 0.000 0.490 129 P HA 0.191 nan 4.420 nan 0.000 0.272 129 P C -0.559 176.758 177.300 0.027 0.000 1.254 129 P CA -0.269 62.826 63.100 -0.009 0.000 0.795 129 P CB 0.635 32.323 31.700 -0.020 0.000 1.022 130 E N -0.054 120.154 120.200 0.013 0.000 2.199 130 E HA 0.310 4.608 4.350 -0.088 0.000 0.265 130 E C -1.167 175.411 176.600 -0.036 0.000 0.882 130 E CA -0.563 55.853 56.400 0.027 0.000 0.759 130 E CB 0.922 30.639 29.700 0.029 0.000 1.148 130 E HN 0.393 nan 8.360 nan 0.000 0.412 131 Q N 1.898 121.632 119.800 -0.110 0.000 2.587 131 Q HA 0.585 4.872 4.340 -0.088 0.000 0.293 131 Q C -0.633 175.181 176.000 -0.309 0.000 1.083 131 Q CA -1.164 54.498 55.803 -0.235 0.000 0.792 131 Q CB 1.710 30.242 28.738 -0.343 0.000 1.484 131 Q HN 0.342 nan 8.270 nan 0.000 0.446 132 E N -0.042 119.994 120.200 -0.274 0.000 2.283 132 E HA 0.343 4.640 4.350 -0.088 0.000 0.267 132 E C -1.359 175.050 176.600 -0.319 0.000 1.045 132 E CA -0.552 55.742 56.400 -0.177 0.000 0.884 132 E CB 0.956 30.610 29.700 -0.077 0.000 1.106 132 E HN 0.372 nan 8.360 nan 0.000 0.408 133 Y N 0.278 120.568 120.300 -0.017 0.000 2.364 133 Y HA 0.094 4.591 4.550 -0.088 0.000 0.340 133 Y C 1.216 177.107 175.900 -0.015 0.000 0.975 133 Y CA -0.395 57.696 58.100 -0.014 0.000 1.089 133 Y CB 1.974 40.419 38.460 -0.025 0.000 1.192 133 Y HN 0.535 nan 8.280 nan 0.000 0.454 134 S N 0.390 116.166 115.700 0.127 0.000 2.372 134 S HA -0.204 4.214 4.470 -0.088 0.000 0.227 134 S C 0.368 175.015 174.600 0.078 0.000 1.044 134 S CA 1.090 59.336 58.200 0.077 0.000 1.050 134 S CB -0.174 63.062 63.200 0.061 0.000 0.901 134 S HN 0.614 nan 8.310 nan 0.000 0.447 135 c N 0.971 119.634 118.600 0.105 0.000 2.547 135 c HA 0.722 5.239 4.570 -0.088 0.000 0.313 135 c C -0.623 173.464 174.090 -0.005 0.000 1.191 135 c CA -0.647 55.706 56.329 0.039 0.000 1.474 135 c CB 1.533 44.050 42.510 0.011 0.000 2.081 135 c HN 0.227 nan 8.230 nan 0.000 0.476 136 V N 4.918 124.811 119.914 -0.036 0.000 2.445 136 V HA 0.342 4.410 4.120 -0.088 0.000 0.283 136 V C -0.452 175.590 176.094 -0.086 0.000 1.014 136 V CA -0.384 61.862 62.300 -0.089 0.000 0.852 136 V CB 1.505 33.289 31.823 -0.065 0.000 1.021 136 V HN 0.659 nan 8.190 nan 0.000 0.435 137 V N 4.830 124.677 119.914 -0.111 0.000 2.407 137 V HA 0.470 4.538 4.120 -0.088 0.000 0.278 137 V C 0.093 176.115 176.094 -0.120 0.000 1.037 137 V CA -0.600 61.647 62.300 -0.088 0.000 0.900 137 V CB 1.717 33.503 31.823 -0.061 0.000 0.983 137 V HN 0.804 nan 8.190 nan 0.000 0.459 138 K N 6.640 126.987 120.400 -0.087 0.000 2.274 138 K HA 0.846 5.114 4.320 -0.088 0.000 0.262 138 K C -0.713 175.849 176.600 -0.063 0.000 0.961 138 K CA -0.599 55.629 56.287 -0.097 0.000 0.833 138 K CB 1.312 33.765 32.500 -0.078 0.000 1.102 138 K HN 0.848 nan 8.250 nan 0.000 0.436 139 M N 1.406 120.963 119.600 -0.071 0.000 2.773 139 M HA 0.512 4.939 4.480 -0.088 0.000 0.270 139 M C -2.845 173.449 176.300 -0.010 0.000 1.238 139 M CA -2.320 52.966 55.300 -0.023 0.000 0.832 139 M CB 1.990 34.596 32.600 0.009 0.000 1.672 139 M HN 0.174 nan 8.290 nan 0.000 0.480 140 P HA 0.121 nan 4.420 nan 0.000 0.267 140 P C 0.444 177.788 177.300 0.074 0.000 1.209 140 P CA 0.101 63.223 63.100 0.038 0.000 0.763 140 P CB 0.862 32.582 31.700 0.034 0.000 0.816 141 S N 2.723 118.483 115.700 0.100 0.000 2.383 141 S HA -0.174 4.244 4.470 -0.088 0.000 0.229 141 S C 2.204 176.908 174.600 0.173 0.000 1.030 141 S CA 1.449 59.763 58.200 0.191 0.000 1.002 141 S CB -1.659 61.697 63.200 0.261 0.000 0.829 141 S HN 0.516 nan 8.310 nan 0.000 0.467 142 G N 1.242 110.100 108.800 0.097 0.000 2.442 142 G HA2 -0.209 3.698 3.960 -0.088 0.000 0.219 142 G HA3 -0.209 3.698 3.960 -0.088 0.000 0.219 142 G C 1.383 176.298 174.900 0.025 0.000 1.141 142 G CA 0.891 46.021 45.100 0.049 0.000 0.763 142 G HN 0.667 nan 8.290 nan 0.000 0.554 143 E N -0.744 119.482 120.200 0.043 0.000 2.076 143 E HA -0.065 4.233 4.350 -0.088 0.000 0.190 143 E C 2.056 178.656 176.600 -0.000 0.000 0.979 143 E CA 0.184 56.589 56.400 0.009 0.000 0.807 143 E CB -0.202 29.512 29.700 0.023 0.000 0.761 143 E HN 0.323 nan 8.360 nan 0.000 0.454 144 F N 1.610 121.501 119.950 -0.098 0.000 2.126 144 F HA -0.165 4.309 4.527 -0.088 0.000 0.299 144 F C 2.059 177.779 175.800 -0.133 0.000 1.096 144 F CA 1.534 59.449 58.000 -0.142 0.000 1.255 144 F CB -0.728 38.230 39.000 -0.071 0.000 0.997 144 F HN 0.079 nan 8.300 nan 0.000 0.479 145 A N 0.366 123.101 122.820 -0.142 0.000 1.865 145 A HA -0.258 4.010 4.320 -0.088 0.000 0.217 145 A C 2.265 179.685 177.584 -0.273 0.000 1.191 145 A CA 2.076 53.979 52.037 -0.224 0.000 0.623 145 A CB -0.865 18.090 19.000 -0.075 0.000 0.826 145 A HN 0.366 nan 8.150 nan 0.000 0.444 146 R N 0.189 120.572 120.500 -0.194 0.000 2.096 146 R HA -0.008 4.279 4.340 -0.088 0.000 0.235 146 R C 1.732 177.876 176.300 -0.260 0.000 1.127 146 R CA 1.705 57.693 56.100 -0.187 0.000 0.968 146 R CB -0.811 29.417 30.300 -0.120 0.000 0.861 146 R HN 0.593 nan 8.270 nan 0.000 0.440 147 I N -0.671 119.702 120.570 -0.328 0.000 2.202 147 I HA -0.345 3.773 4.170 -0.088 0.000 0.242 147 I C 2.116 177.973 176.117 -0.433 0.000 1.091 147 I CA 1.286 62.348 61.300 -0.397 0.000 1.368 147 I CB -0.253 37.404 38.000 -0.572 0.000 1.058 147 I HN 0.228 nan 8.210 nan 0.000 0.410 148 C N 0.527 119.492 119.300 -0.559 0.000 2.446 148 C HA -0.107 4.301 4.460 -0.088 0.000 0.277 148 C C 2.867 177.634 174.990 -0.370 0.000 1.275 148 C CA 0.566 59.290 59.018 -0.490 0.000 1.727 148 C CB -1.227 26.122 27.740 -0.652 0.000 2.010 148 C HN 0.418 nan 8.230 nan 0.000 0.486 149 R N 1.090 121.376 120.500 -0.358 0.000 2.096 149 R HA -0.153 4.135 4.340 -0.088 0.000 0.240 149 R C 1.721 177.691 176.300 -0.551 0.000 1.139 149 R CA 1.928 57.819 56.100 -0.349 0.000 0.952 149 R CB -0.490 29.657 30.300 -0.255 0.000 0.854 149 R HN 0.560 nan 8.270 nan 0.000 0.436 150 D N 0.677 120.803 120.400 -0.456 0.000 2.097 150 D HA -0.117 4.471 4.640 -0.088 0.000 0.197 150 D C 2.012 178.077 176.300 -0.392 0.000 0.984 150 D CA 1.117 54.833 54.000 -0.473 0.000 0.826 150 D CB -0.213 40.435 40.800 -0.253 0.000 0.973 150 D HN 0.174 nan 8.370 nan 0.000 0.460 151 L N 0.467 121.534 121.223 -0.261 0.000 2.201 151 L HA -0.075 4.212 4.340 -0.088 0.000 0.212 151 L C 2.426 179.220 176.870 -0.126 0.000 1.105 151 L CA 0.418 55.172 54.840 -0.143 0.000 0.775 151 L CB -0.278 41.726 42.059 -0.091 0.000 0.913 151 L HN -0.091 nan 8.230 nan 0.000 0.440 152 S N -0.849 114.732 115.700 -0.199 0.000 2.423 152 S HA -0.207 4.211 4.470 -0.088 0.000 0.238 152 S C 1.678 176.311 174.600 0.055 0.000 1.028 152 S CA 1.250 59.383 58.200 -0.110 0.000 1.000 152 S CB -0.319 62.793 63.200 -0.147 0.000 0.797 152 S HN 0.500 nan 8.310 nan 0.000 0.487 153 H N -0.936 118.094 119.070 -0.066 0.000 2.553 153 H HA 0.330 4.833 4.556 -0.088 0.000 0.265 153 H C 1.473 176.777 175.328 -0.039 0.000 0.964 153 H CA 0.132 56.149 56.048 -0.053 0.000 1.156 153 H CB -0.016 29.717 29.762 -0.049 0.000 1.411 153 H HN 0.396 nan 8.280 nan 0.000 0.558 154 I N -1.175 119.437 120.570 0.069 0.000 3.445 154 I HA 0.269 4.387 4.170 -0.088 0.000 0.288 154 I C 1.310 177.439 176.117 0.020 0.000 1.198 154 I CA 0.574 61.896 61.300 0.036 0.000 1.417 154 I CB 0.931 38.942 38.000 0.018 0.000 1.205 154 I HN 0.176 nan 8.210 nan 0.000 0.448 155 G N -0.183 108.624 108.800 0.012 0.000 2.687 155 G HA2 0.318 4.225 3.960 -0.088 0.000 0.291 155 G HA3 0.318 4.225 3.960 -0.088 0.000 0.291 155 G C -0.969 173.931 174.900 0.000 0.000 1.420 155 G CA 0.073 45.178 45.100 0.009 0.000 0.796 155 G HN 0.097 nan 8.290 nan 0.000 0.485 156 D N -1.010 119.392 120.400 0.003 0.000 2.338 156 D HA 0.391 4.979 4.640 -0.088 0.000 0.208 156 D C 1.170 177.480 176.300 0.016 0.000 0.997 156 D CA 0.788 54.786 54.000 -0.003 0.000 0.880 156 D CB 0.345 41.145 40.800 0.001 0.000 0.980 156 D HN 0.598 nan 8.370 nan 0.000 0.509 157 A N 0.380 123.219 122.820 0.031 0.000 2.324 157 A HA 0.643 4.911 4.320 -0.088 0.000 0.330 157 A C -0.784 176.838 177.584 0.064 0.000 1.165 157 A CA -0.776 51.294 52.037 0.055 0.000 0.813 157 A CB 1.782 20.808 19.000 0.043 0.000 1.197 157 A HN 0.112 nan 8.150 nan 0.000 0.484 158 V N 3.013 122.993 119.914 0.110 0.000 2.555 158 V HA 0.571 4.639 4.120 -0.088 0.000 0.302 158 V C -0.720 175.453 176.094 0.133 0.000 1.038 158 V CA -0.451 61.933 62.300 0.140 0.000 0.887 158 V CB 1.910 33.855 31.823 0.202 0.000 0.991 158 V HN 0.702 nan 8.190 nan 0.000 0.434 159 V N 7.984 127.954 119.914 0.093 0.000 2.350 159 V HA 0.467 4.535 4.120 -0.088 0.000 0.276 159 V C 0.104 176.213 176.094 0.025 0.000 1.028 159 V CA -0.372 61.944 62.300 0.027 0.000 0.860 159 V CB 1.213 33.031 31.823 -0.008 0.000 0.990 159 V HN 0.652 nan 8.190 nan 0.000 0.453 160 I N 3.669 124.241 120.570 0.003 0.000 2.312 160 I HA 0.333 4.450 4.170 -0.088 0.000 0.290 160 I C 0.335 176.374 176.117 -0.131 0.000 1.008 160 I CA 0.155 61.390 61.300 -0.107 0.000 1.226 160 I CB 1.415 39.440 38.000 0.042 0.000 1.371 160 I HN 0.492 nan 8.210 nan 0.000 0.468 161 S N 5.444 121.031 115.700 -0.188 0.000 2.438 161 S HA 0.283 4.701 4.470 -0.088 0.000 0.316 161 S C -0.655 173.853 174.600 -0.154 0.000 1.084 161 S CA -0.410 57.711 58.200 -0.132 0.000 1.107 161 S CB 1.012 64.153 63.200 -0.098 0.000 0.981 161 S HN 0.701 nan 8.310 nan 0.000 0.466 162 c N 5.192 123.730 118.600 -0.103 0.000 2.264 162 c HA 0.797 5.315 4.570 -0.088 0.000 0.322 162 c C 0.175 174.232 174.090 -0.055 0.000 1.210 162 c CA -0.440 55.837 56.329 -0.088 0.000 1.539 162 c CB -1.205 41.267 42.510 -0.063 0.000 2.167 162 c HN 0.880 nan 8.230 nan 0.000 0.463 163 A N 6.086 128.876 122.820 -0.051 0.000 2.409 163 A HA 0.530 4.798 4.320 -0.088 0.000 0.300 163 A C 0.729 178.299 177.584 -0.025 0.000 1.273 163 A CA -0.441 51.577 52.037 -0.032 0.000 0.774 163 A CB 0.296 19.278 19.000 -0.030 0.000 1.144 163 A HN 1.011 nan 8.150 nan 0.000 0.472 164 K N 0.843 121.232 120.400 -0.019 0.000 2.988 164 K HA -0.349 3.919 4.320 -0.088 0.000 0.275 164 K C 0.804 177.396 176.600 -0.012 0.000 0.706 164 K CA 2.456 58.735 56.287 -0.013 0.000 1.177 164 K CB -0.710 31.784 32.500 -0.010 0.000 0.936 164 K HN 0.719 nan 8.250 nan 0.000 0.672 165 D N 0.752 121.146 120.400 -0.010 0.000 2.292 165 D HA -0.061 4.526 4.640 -0.088 0.000 0.205 165 D C 1.051 177.349 176.300 -0.004 0.000 0.994 165 D CA 1.806 55.803 54.000 -0.006 0.000 0.897 165 D CB -0.138 40.660 40.800 -0.005 0.000 0.907 165 D HN 0.577 nan 8.370 nan 0.000 0.467 166 G N -1.994 106.798 108.800 -0.012 0.000 2.341 166 G HA2 0.264 4.171 3.960 -0.088 0.000 0.293 166 G HA3 0.264 4.171 3.960 -0.088 0.000 0.293 166 G C -1.929 172.949 174.900 -0.036 0.000 1.298 166 G CA -0.240 44.854 45.100 -0.010 0.000 0.868 166 G HN 0.193 nan 8.290 nan 0.000 0.540 167 V N -0.020 119.871 119.914 -0.038 0.000 2.680 167 V HA 0.905 4.973 4.120 -0.088 0.000 0.309 167 V C -0.504 175.487 176.094 -0.171 0.000 1.052 167 V CA -0.673 61.539 62.300 -0.147 0.000 0.908 167 V CB 1.669 33.373 31.823 -0.199 0.000 1.001 167 V HN 1.011 nan 8.190 nan 0.000 0.431 168 K N 5.351 125.551 120.400 -0.333 0.000 2.397 168 K HA 0.570 4.838 4.320 -0.088 0.000 0.253 168 K C -2.142 174.248 176.600 -0.351 0.000 0.932 168 K CA -0.504 55.680 56.287 -0.172 0.000 0.795 168 K CB 1.657 34.112 32.500 -0.075 0.000 1.159 168 K HN 0.572 nan 8.250 nan 0.000 0.424 169 F N 1.314 121.290 119.950 0.043 0.000 2.467 169 F HA 0.424 4.898 4.527 -0.087 0.000 0.336 169 F C -0.002 175.812 175.800 0.024 0.000 1.123 169 F CA -0.610 57.419 58.000 0.049 0.000 0.964 169 F CB 2.253 41.289 39.000 0.060 0.000 1.136 169 F HN 0.292 nan 8.300 nan 0.000 0.447 170 S N 1.429 117.226 115.700 0.161 0.000 2.599 170 S HA 0.974 5.392 4.470 -0.088 0.000 0.294 170 S C -0.902 173.743 174.600 0.074 0.000 1.094 170 S CA -0.818 57.437 58.200 0.092 0.000 0.931 170 S CB 2.163 65.392 63.200 0.048 0.000 1.093 170 S HN 0.875 nan 8.310 nan 0.000 0.488 171 A N 1.320 124.168 122.820 0.047 0.000 2.605 171 A HA 0.860 5.128 4.320 -0.088 0.000 0.294 171 A C -0.784 176.813 177.584 0.022 0.000 1.062 171 A CA -0.714 51.342 52.037 0.033 0.000 0.682 171 A CB 1.204 20.220 19.000 0.027 0.000 1.278 171 A HN 1.167 nan 8.150 nan 0.000 0.410 172 S N -0.324 115.386 115.700 0.017 0.000 2.651 172 S HA 1.006 5.423 4.470 -0.088 0.000 0.279 172 S C -0.008 174.599 174.600 0.011 0.000 1.148 172 S CA -0.084 58.124 58.200 0.013 0.000 0.837 172 S CB 1.462 64.668 63.200 0.011 0.000 1.138 172 S HN 2.608 nan 8.310 nan 0.000 0.478 173 G N 0.201 109.007 108.800 0.010 0.000 2.435 173 G HA2 0.426 4.333 3.960 -0.088 0.000 0.296 173 G HA3 0.426 4.333 3.960 -0.088 0.000 0.296 173 G C -0.463 174.441 174.900 0.006 0.000 1.240 173 G CA -0.288 44.817 45.100 0.008 0.000 0.872 173 G HN 0.607 nan 8.290 nan 0.000 0.480 174 E N -0.700 119.503 120.200 0.005 0.000 2.216 174 E HA 0.040 4.338 4.350 -0.088 0.000 0.192 174 E C 2.460 179.062 176.600 0.003 0.000 0.988 174 E CA 1.407 57.808 56.400 0.002 0.000 0.834 174 E CB -0.063 29.637 29.700 -0.000 0.000 0.772 174 E HN 0.427 nan 8.360 nan 0.000 0.479 175 L N -3.595 117.631 121.223 0.005 0.000 2.446 175 L HA 0.447 4.734 4.340 -0.088 0.000 0.219 175 L C 1.102 177.976 176.870 0.006 0.000 1.116 175 L CA 0.718 55.560 54.840 0.005 0.000 0.844 175 L CB -0.050 42.013 42.059 0.006 0.000 0.970 175 L HN 0.044 nan 8.230 nan 0.000 0.457 176 G N -0.168 108.637 108.800 0.008 0.000 2.302 176 G HA2 0.123 4.030 3.960 -0.088 0.000 0.264 176 G HA3 0.123 4.030 3.960 -0.088 0.000 0.264 176 G C -1.654 173.252 174.900 0.010 0.000 1.335 176 G CA -0.358 44.747 45.100 0.008 0.000 0.982 176 G HN 0.574 nan 8.290 nan 0.000 0.473 177 N N -1.045 117.662 118.700 0.010 0.000 2.701 177 N HA 0.851 5.538 4.740 -0.088 0.000 0.290 177 N C -0.042 175.477 175.510 0.015 0.000 1.338 177 N CA -0.237 52.820 53.050 0.013 0.000 0.799 177 N CB 2.107 40.602 38.487 0.013 0.000 1.491 177 N HN 1.618 nan 8.380 nan 0.000 0.540 178 G N -1.145 107.666 108.800 0.019 0.000 2.632 178 G HA2 0.523 4.430 3.960 -0.088 0.000 0.292 178 G HA3 0.523 4.430 3.960 -0.088 0.000 0.292 178 G C -2.066 172.854 174.900 0.033 0.000 1.465 178 G CA -0.831 44.282 45.100 0.020 0.000 0.824 178 G HN 1.048 nan 8.290 nan 0.000 0.509 179 N N -1.300 117.424 118.700 0.040 0.000 2.708 179 N HA 0.681 5.368 4.740 -0.088 0.000 0.257 179 N C -1.603 173.954 175.510 0.080 0.000 1.373 179 N CA -0.899 52.192 53.050 0.068 0.000 0.843 179 N CB 1.579 40.103 38.487 0.062 0.000 1.503 179 N HN 0.505 nan 8.380 nan 0.000 0.504 180 I N 0.081 120.736 120.570 0.142 0.000 2.439 180 I HA 0.324 4.441 4.170 -0.088 0.000 0.285 180 I C -0.608 175.639 176.117 0.217 0.000 1.021 180 I CA -0.658 60.734 61.300 0.155 0.000 1.091 180 I CB 1.664 39.742 38.000 0.130 0.000 1.242 180 I HN 0.305 nan 8.210 nan 0.000 0.439 181 K N 7.265 127.744 120.400 0.133 0.000 2.240 181 K HA 0.617 4.885 4.320 -0.088 0.000 0.271 181 K C -1.038 175.632 176.600 0.116 0.000 1.018 181 K CA -0.538 55.816 56.287 0.111 0.000 0.874 181 K CB 1.816 34.352 32.500 0.059 0.000 1.098 181 K HN 0.464 nan 8.250 nan 0.000 0.458 182 L N 2.606 123.914 121.223 0.142 0.000 2.307 182 L HA 0.352 4.639 4.340 -0.088 0.000 0.284 182 L C 0.084 176.996 176.870 0.071 0.000 1.023 182 L CA -0.613 54.301 54.840 0.123 0.000 0.810 182 L CB 1.830 44.006 42.059 0.195 0.000 1.231 182 L HN 0.721 nan 8.230 nan 0.000 0.423 183 S N 1.479 117.210 115.700 0.051 0.000 2.578 183 S HA 0.566 4.983 4.470 -0.088 0.000 0.301 183 S C -0.518 174.098 174.600 0.026 0.000 1.091 183 S CA -0.882 57.337 58.200 0.031 0.000 1.032 183 S CB 2.318 65.532 63.200 0.024 0.000 1.064 183 S HN 0.587 nan 8.310 nan 0.000 0.508 195 V N 1.738 121.658 119.914 0.010 0.000 2.427 195 V HA 0.810 4.878 4.120 -0.088 0.000 0.286 195 V C 0.370 176.466 176.094 0.003 0.000 1.034 195 V CA -0.128 62.180 62.300 0.012 0.000 0.893 195 V CB 1.647 33.488 31.823 0.031 0.000 0.982 195 V HN 0.856 nan 8.190 nan 0.000 0.452 196 T N 5.893 120.442 114.554 -0.007 0.000 2.916 196 T HA 0.676 4.973 4.350 -0.088 0.000 0.298 196 T C -0.660 174.029 174.700 -0.019 0.000 1.031 196 T CA -0.227 61.865 62.100 -0.013 0.000 0.993 196 T CB 1.108 69.965 68.868 -0.019 0.000 1.045 196 T HN 0.466 nan 8.240 nan 0.000 0.454 197 I N 2.894 123.454 120.570 -0.016 0.000 2.517 197 I HA 0.309 4.427 4.170 -0.088 0.000 0.280 197 I C 0.085 176.192 176.117 -0.017 0.000 1.061 197 I CA -0.720 60.568 61.300 -0.020 0.000 1.091 197 I CB 1.553 39.544 38.000 -0.015 0.000 1.205 197 I HN 0.559 nan 8.210 nan 0.000 0.459 198 E N 8.158 128.346 120.200 -0.020 0.000 2.223 198 E HA 0.449 4.747 4.350 -0.088 0.000 0.282 198 E C -1.326 175.272 176.600 -0.004 0.000 1.046 198 E CA -0.304 56.090 56.400 -0.011 0.000 0.857 198 E CB 1.406 31.101 29.700 -0.009 0.000 1.055 198 E HN 0.577 nan 8.360 nan 0.000 0.409 199 M N 5.026 124.625 119.600 -0.001 0.000 2.326 199 M HA 0.270 4.697 4.480 -0.088 0.000 0.292 199 M C -0.595 175.708 176.300 0.005 0.000 1.081 199 M CA -0.645 54.657 55.300 0.003 0.000 0.919 199 M CB 1.697 34.294 32.600 -0.004 0.000 1.634 199 M HN 0.499 nan 8.290 nan 0.000 0.451 200 N N 2.109 120.815 118.700 0.010 0.000 2.322 200 N HA 0.103 4.790 4.740 -0.088 0.000 0.181 200 N C -0.573 174.938 175.510 0.002 0.000 1.088 200 N CA 0.318 53.370 53.050 0.005 0.000 0.885 200 N CB 0.832 39.322 38.487 0.006 0.000 1.013 200 N HN 0.729 nan 8.380 nan 0.000 0.472 201 E N 0.418 120.620 120.200 0.004 0.000 2.431 201 E HA 0.204 4.501 4.350 -0.088 0.000 0.287 201 E C -3.113 173.487 176.600 0.000 0.000 1.032 201 E CA -1.350 55.051 56.400 0.001 0.000 0.839 201 E CB 2.207 31.907 29.700 0.001 0.000 1.218 201 E HN -0.229 nan 8.360 nan 0.000 0.424 202 P HA 0.098 nan 4.420 nan 0.000 0.269 202 P C -0.636 176.659 177.300 -0.009 0.000 1.209 202 P CA -0.208 62.886 63.100 -0.011 0.000 0.776 202 P CB 0.811 32.502 31.700 -0.015 0.000 0.876 203 V N 2.730 122.636 119.914 -0.013 0.000 2.612 203 V HA 0.346 4.414 4.120 -0.088 0.000 0.301 203 V C -0.206 175.871 176.094 -0.028 0.000 1.059 203 V CA -0.552 61.743 62.300 -0.008 0.000 0.886 203 V CB 1.534 33.367 31.823 0.017 0.000 1.007 203 V HN 0.544 nan 8.190 nan 0.000 0.426 204 Q N 4.029 123.807 119.800 -0.038 0.000 2.331 204 Q HA 0.843 5.131 4.340 -0.088 0.000 0.267 204 Q C -1.836 174.108 176.000 -0.093 0.000 1.006 204 Q CA -0.567 55.200 55.803 -0.060 0.000 0.818 204 Q CB 2.141 30.845 28.738 -0.056 0.000 1.276 204 Q HN 0.769 nan 8.270 nan 0.000 0.450 205 L N 1.680 122.815 121.223 -0.145 0.000 2.424 205 L HA 0.594 4.882 4.340 -0.088 0.000 0.258 205 L C -0.836 175.771 176.870 -0.438 0.000 0.995 205 L CA -0.736 53.906 54.840 -0.329 0.000 0.821 205 L CB 2.891 44.687 42.059 -0.439 0.000 1.383 205 L HN 0.591 nan 8.230 nan 0.000 0.410 206 T N 0.777 114.999 114.554 -0.553 0.000 2.829 206 T HA 0.760 5.058 4.350 -0.088 0.000 0.280 206 T C -1.039 173.337 174.700 -0.541 0.000 0.999 206 T CA -0.405 61.449 62.100 -0.409 0.000 0.983 206 T CB 1.201 69.962 68.868 -0.178 0.000 0.968 206 T HN 0.118 nan 8.240 nan 0.000 0.446 207 F N 0.512 120.501 119.950 0.066 0.000 2.599 207 F HA 0.657 5.132 4.527 -0.087 0.000 0.311 207 F C 0.161 176.001 175.800 0.067 0.000 1.076 207 F CA -1.598 56.446 58.000 0.074 0.000 0.937 207 F CB 1.369 40.430 39.000 0.102 0.000 1.282 207 F HN 0.651 nan 8.300 nan 0.000 0.460 208 A N 2.592 125.586 122.820 0.291 0.000 2.395 208 A HA 0.374 4.641 4.320 -0.088 0.000 0.286 208 A C 0.934 178.591 177.584 0.122 0.000 1.193 208 A CA -0.179 51.986 52.037 0.214 0.000 0.852 208 A CB -0.237 18.966 19.000 0.338 0.000 1.118 208 A HN 0.962 nan 8.150 nan 0.000 0.524 209 L N 2.102 123.340 121.223 0.026 0.000 2.265 209 L HA -0.166 4.122 4.340 -0.088 0.000 0.215 209 L C 2.727 179.455 176.870 -0.237 0.000 1.117 209 L CA 1.489 56.275 54.840 -0.090 0.000 0.782 209 L CB -0.311 41.692 42.059 -0.093 0.000 0.914 209 L HN 0.958 nan 8.230 nan 0.000 0.441 210 R N -0.428 119.911 120.500 -0.268 0.000 2.096 210 R HA -0.217 4.070 4.340 -0.088 0.000 0.235 210 R C 2.136 177.922 176.300 -0.857 0.000 1.127 210 R CA 1.803 57.575 56.100 -0.546 0.000 0.968 210 R CB -0.304 29.711 30.300 -0.476 0.000 0.861 210 R HN 0.272 nan 8.270 nan 0.000 0.440 211 Y N 0.588 120.622 120.300 -0.444 0.000 2.286 211 Y HA -0.023 4.474 4.550 -0.088 0.000 0.293 211 Y C 2.142 177.430 175.900 -1.020 0.000 1.124 211 Y CA 0.905 58.664 58.100 -0.568 0.000 1.178 211 Y CB -0.101 38.085 38.460 -0.456 0.000 1.010 211 Y HN -0.025 nan 8.280 nan 0.000 0.536 212 L N -0.096 120.766 121.223 -0.602 0.000 2.083 212 L HA -0.251 4.036 4.340 -0.088 0.000 0.209 212 L C 1.856 178.514 176.870 -0.353 0.000 1.083 212 L CA 1.193 55.748 54.840 -0.474 0.000 0.752 212 L CB -0.571 41.366 42.059 -0.203 0.000 0.899 212 L HN 0.276 nan 8.230 nan 0.000 0.433 213 N N -0.283 118.166 118.700 -0.419 0.000 2.309 213 N HA -0.129 4.559 4.740 -0.088 0.000 0.182 213 N C 1.743 177.109 175.510 -0.241 0.000 1.018 213 N CA 1.159 54.001 53.050 -0.348 0.000 0.876 213 N CB -0.176 38.077 38.487 -0.391 0.000 0.972 213 N HN 0.208 nan 8.380 nan 0.000 0.434 214 F N 1.078 120.913 119.950 -0.191 0.000 2.060 214 F HA -0.060 4.415 4.527 -0.086 0.000 0.295 214 F C 2.084 177.877 175.800 -0.013 0.000 1.120 214 F CA 0.479 58.437 58.000 -0.071 0.000 1.205 214 F CB -1.174 37.821 39.000 -0.008 0.000 0.986 214 F HN -0.102 nan 8.300 nan 0.000 0.470 215 F N 0.787 120.667 119.950 -0.117 0.000 2.115 215 F HA -0.250 4.224 4.527 -0.088 0.000 0.300 215 F C 2.717 178.320 175.800 -0.328 0.000 1.092 215 F CA 1.630 59.237 58.000 -0.655 0.000 1.245 215 F CB -2.452 36.255 39.000 -0.489 0.000 0.995 215 F HN 0.067 nan 8.300 nan 0.000 0.481 216 T N -2.508 112.086 114.554 0.066 0.000 3.163 216 T HA -0.048 4.250 4.350 -0.088 0.000 0.260 216 T C 1.470 176.153 174.700 -0.029 0.000 1.156 216 T CA 0.328 62.464 62.100 0.059 0.000 1.072 216 T CB -0.212 68.649 68.868 -0.012 0.000 0.937 216 T HN -0.019 nan 8.240 nan 0.000 0.528 217 K N 1.309 121.693 120.400 -0.026 0.000 2.432 217 K HA 0.339 4.606 4.320 -0.088 0.000 0.196 217 K C 2.024 178.575 176.600 -0.081 0.000 1.038 217 K CA 0.726 57.002 56.287 -0.018 0.000 0.986 217 K CB -0.508 32.027 32.500 0.058 0.000 0.782 217 K HN 0.560 nan 8.250 nan 0.000 0.485 218 A N 0.493 123.183 122.820 -0.217 0.000 2.251 218 A HA 0.011 4.279 4.320 -0.088 0.000 0.209 218 A C 1.888 179.143 177.584 -0.549 0.000 1.187 218 A CA 0.638 52.451 52.037 -0.374 0.000 0.823 218 A CB -0.482 18.245 19.000 -0.455 0.000 0.846 218 A HN 0.177 nan 8.150 nan 0.000 0.486 219 T N 1.766 116.095 114.554 -0.375 0.000 2.624 219 T HA -0.150 4.148 4.350 -0.088 0.000 0.266 219 T C -0.483 174.181 174.700 -0.059 0.000 1.050 219 T CA 2.322 64.348 62.100 -0.123 0.000 1.163 219 T CB -1.138 67.733 68.868 0.005 0.000 0.861 219 T HN 0.404 nan 8.240 nan 0.000 0.443 220 P HA 0.133 nan 4.420 nan 0.000 0.239 220 P C 1.040 178.335 177.300 -0.009 0.000 1.184 220 P CA 0.556 63.645 63.100 -0.018 0.000 0.760 220 P CB -0.262 31.426 31.700 -0.020 0.000 0.884 221 L N -2.492 118.716 121.223 -0.025 0.000 2.341 221 L HA 0.073 4.360 4.340 -0.088 0.000 0.214 221 L C 0.910 177.816 176.870 0.060 0.000 1.115 221 L CA 0.716 55.561 54.840 0.008 0.000 0.820 221 L CB 0.091 42.148 42.059 -0.002 0.000 0.944 221 L HN -0.072 nan 8.230 nan 0.000 0.452 222 S N -1.863 113.899 115.700 0.103 0.000 2.562 222 S HA 0.139 4.557 4.470 -0.088 0.000 0.274 222 S C 0.680 175.361 174.600 0.136 0.000 1.160 222 S CA -0.340 57.941 58.200 0.134 0.000 0.933 222 S CB 1.408 64.734 63.200 0.209 0.000 1.100 222 S HN 0.156 nan 8.310 nan 0.000 0.468 223 S N 2.431 118.180 115.700 0.083 0.000 2.595 223 S HA 0.132 4.549 4.470 -0.088 0.000 0.235 223 S C 0.605 175.245 174.600 0.067 0.000 0.974 223 S CA 0.376 58.617 58.200 0.069 0.000 0.942 223 S CB -0.405 62.819 63.200 0.041 0.000 0.766 223 S HN 0.652 nan 8.310 nan 0.000 0.536 224 T N 1.005 115.600 114.554 0.069 0.000 2.893 224 T HA 0.673 4.970 4.350 -0.088 0.000 0.291 224 T C -1.234 173.440 174.700 -0.043 0.000 1.028 224 T CA -0.579 61.529 62.100 0.013 0.000 0.995 224 T CB 2.026 70.886 68.868 -0.014 0.000 1.051 224 T HN 0.098 nan 8.240 nan 0.000 0.470 225 V N 2.655 122.479 119.914 -0.149 0.000 2.876 225 V HA 0.868 4.935 4.120 -0.088 0.000 0.312 225 V C -0.804 175.074 176.094 -0.359 0.000 1.085 225 V CA -0.506 61.553 62.300 -0.401 0.000 0.945 225 V CB 2.347 33.912 31.823 -0.429 0.000 1.017 225 V HN 1.128 nan 8.190 nan 0.000 0.428 226 T N 4.632 118.935 114.554 -0.418 0.000 2.841 226 T HA 0.712 5.010 4.350 -0.088 0.000 0.283 226 T C -0.914 173.537 174.700 -0.414 0.000 1.000 226 T CA -0.648 61.248 62.100 -0.339 0.000 0.977 226 T CB 1.283 69.995 68.868 -0.260 0.000 0.979 226 T HN 0.568 nan 8.240 nan 0.000 0.446 227 L N 2.840 123.835 121.223 -0.379 0.000 2.280 227 L HA 0.569 4.857 4.340 -0.088 0.000 0.287 227 L C -0.036 176.632 176.870 -0.337 0.000 1.023 227 L CA -0.841 53.770 54.840 -0.382 0.000 0.819 227 L CB 1.667 43.519 42.059 -0.344 0.000 1.212 227 L HN 0.715 nan 8.230 nan 0.000 0.420 228 S N 5.687 121.112 115.700 -0.458 0.000 2.472 228 S HA 0.845 5.262 4.470 -0.088 0.000 0.303 228 S C -0.322 173.977 174.600 -0.503 0.000 1.099 228 S CA -0.778 57.044 58.200 -0.630 0.000 1.077 228 S CB 1.786 64.246 63.200 -1.233 0.000 1.031 228 S HN 0.655 nan 8.310 nan 0.000 0.487 229 M N 0.314 119.817 119.600 -0.161 0.000 2.413 229 M HA 0.715 5.142 4.480 -0.088 0.000 0.287 229 M C -1.503 174.983 176.300 0.308 0.000 1.186 229 M CA -0.601 54.788 55.300 0.148 0.000 0.927 229 M CB 2.042 34.727 32.600 0.142 0.000 1.715 229 M HN 0.393 nan 8.290 nan 0.000 0.478 230 S N 1.080 116.970 115.700 0.318 0.000 2.569 230 S HA 0.862 5.279 4.470 -0.088 0.000 0.280 230 S C -0.409 174.266 174.600 0.124 0.000 1.111 230 S CA -0.638 57.671 58.200 0.182 0.000 0.887 230 S CB 2.146 65.413 63.200 0.111 0.000 1.095 230 S HN 0.982 nan 8.310 nan 0.000 0.476 231 A N 1.347 124.205 122.820 0.064 0.000 2.547 231 A HA 0.378 4.645 4.320 -0.088 0.000 0.233 231 A C 0.087 177.698 177.584 0.046 0.000 1.067 231 A CA 0.218 52.277 52.037 0.037 0.000 0.763 231 A CB -0.473 18.534 19.000 0.012 0.000 1.007 231 A HN 0.941 nan 8.150 nan 0.000 0.506 232 D N -2.015 118.406 120.400 0.035 0.000 2.751 232 D HA -0.118 4.470 4.640 -0.088 0.000 0.233 232 D C -0.067 176.273 176.300 0.068 0.000 1.149 232 D CA 1.616 55.639 54.000 0.038 0.000 0.682 232 D CB -2.319 38.493 40.800 0.020 0.000 1.068 232 D HN 1.583 nan 8.370 nan 0.000 0.429 233 V N -5.780 114.205 119.914 0.118 0.000 3.242 233 V HA 0.790 4.857 4.120 -0.088 0.000 0.298 233 V C -2.903 173.336 176.094 0.242 0.000 1.352 233 V CA -2.044 60.348 62.300 0.154 0.000 1.052 233 V CB 2.483 34.385 31.823 0.132 0.000 1.101 233 V HN -0.213 nan 8.190 nan 0.000 0.446 234 P HA 0.362 nan 4.420 nan 0.000 0.275 234 P C -0.497 176.958 177.300 0.258 0.000 1.227 234 P CA -0.244 63.028 63.100 0.288 0.000 0.781 234 P CB 0.541 32.412 31.700 0.285 0.000 0.906 235 L N 4.809 126.127 121.223 0.159 0.000 2.525 235 L HA 0.084 4.372 4.340 -0.088 0.000 0.278 235 L C -0.776 175.980 176.870 -0.189 0.000 1.218 235 L CA 0.299 55.076 54.840 -0.105 0.000 0.878 235 L CB -0.020 41.677 42.059 -0.603 0.000 1.127 235 L HN 0.097 nan 8.230 nan 0.000 0.492 236 V N 5.981 125.673 119.914 -0.370 0.000 2.417 236 V HA 0.476 4.543 4.120 -0.088 0.000 0.291 236 V C -0.229 175.579 176.094 -0.477 0.000 1.024 236 V CA -0.800 61.148 62.300 -0.587 0.000 0.861 236 V CB 1.519 32.908 31.823 -0.724 0.000 0.985 236 V HN 0.547 nan 8.190 nan 0.000 0.436 237 V N 4.183 123.855 119.914 -0.402 0.000 2.384 237 V HA 0.541 4.609 4.120 -0.088 0.000 0.287 237 V C -0.138 175.779 176.094 -0.296 0.000 1.020 237 V CA -0.448 61.665 62.300 -0.312 0.000 0.850 237 V CB 1.516 33.289 31.823 -0.083 0.000 0.987 237 V HN 1.013 nan 8.190 nan 0.000 0.436 238 E N 3.729 123.666 120.200 -0.438 0.000 2.234 238 E HA 0.565 4.863 4.350 -0.088 0.000 0.266 238 E C -2.031 174.282 176.600 -0.479 0.000 0.877 238 E CA -0.674 55.517 56.400 -0.347 0.000 0.758 238 E CB 1.812 31.316 29.700 -0.326 0.000 1.170 238 E HN 0.628 nan 8.360 nan 0.000 0.415 239 Y N 2.613 122.908 120.300 -0.008 0.000 2.326 239 Y HA 0.336 4.834 4.550 -0.087 0.000 0.331 239 Y C 0.008 175.924 175.900 0.028 0.000 0.962 239 Y CA -0.932 57.181 58.100 0.021 0.000 1.167 239 Y CB 1.570 40.073 38.460 0.071 0.000 1.148 239 Y HN 0.273 nan 8.280 nan 0.000 0.463 240 K N 3.966 124.429 120.400 0.105 0.000 2.270 240 K HA 0.474 4.741 4.320 -0.088 0.000 0.276 240 K C -0.750 175.907 176.600 0.095 0.000 1.023 240 K CA -0.229 56.112 56.287 0.090 0.000 0.955 240 K CB 0.983 33.505 32.500 0.037 0.000 0.975 240 K HN 0.590 nan 8.250 nan 0.000 0.471 241 I N 3.265 123.874 120.570 0.065 0.000 2.359 241 I HA 0.162 4.279 4.170 -0.088 0.000 0.284 241 I C 0.663 176.776 176.117 -0.007 0.000 1.018 241 I CA -0.202 61.114 61.300 0.026 0.000 1.173 241 I CB 1.032 39.032 38.000 -0.001 0.000 1.326 241 I HN 0.934 nan 8.210 nan 0.000 0.462 242 A N 5.506 128.324 122.820 -0.004 0.000 5.395 242 A HA -0.338 3.929 4.320 -0.088 0.000 0.332 242 A C 0.497 178.068 177.584 -0.023 0.000 1.754 242 A CA 1.901 53.926 52.037 -0.019 0.000 0.716 242 A CB -1.153 17.823 19.000 -0.041 0.000 1.411 242 A HN 0.770 nan 8.150 nan 0.000 0.398 243 D N -1.364 119.012 120.400 -0.040 0.000 2.892 243 D HA 0.532 5.119 4.640 -0.088 0.000 0.291 243 D C 0.655 176.919 176.300 -0.060 0.000 1.341 243 D CA 0.494 54.472 54.000 -0.036 0.000 0.844 243 D CB 0.546 41.328 40.800 -0.030 0.000 1.093 243 D HN 0.497 nan 8.370 nan 0.000 0.480 244 M N -0.685 118.869 119.600 -0.077 0.000 2.564 244 M HA 0.360 4.787 4.480 -0.088 0.000 0.254 244 M C 0.710 176.943 176.300 -0.112 0.000 1.299 244 M CA 0.398 55.621 55.300 -0.127 0.000 1.143 244 M CB 1.068 33.552 32.600 -0.192 0.000 1.427 244 M HN 0.172 nan 8.290 nan 0.000 0.538 245 G N -0.586 108.164 108.800 -0.084 0.000 2.441 245 G HA2 0.172 4.080 3.960 -0.088 0.000 0.222 245 G HA3 0.172 4.080 3.960 -0.088 0.000 0.222 245 G C -1.641 173.227 174.900 -0.052 0.000 1.254 245 G CA -0.309 44.712 45.100 -0.131 0.000 0.959 245 G HN 0.585 nan 8.290 nan 0.000 0.474 246 H N -1.600 117.454 119.070 -0.026 0.000 2.990 246 H HA 0.799 5.304 4.556 -0.086 0.000 0.343 246 H C -2.082 173.225 175.328 -0.035 0.000 1.270 246 H CA -0.949 55.087 56.048 -0.020 0.000 1.118 246 H CB 2.157 31.900 29.762 -0.032 0.000 1.861 246 H HN 0.912 nan 8.280 nan 0.000 0.544 247 L N 1.274 122.624 121.223 0.210 0.000 2.381 247 L HA 0.463 4.751 4.340 -0.088 0.000 0.274 247 L C -1.106 175.780 176.870 0.026 0.000 0.988 247 L CA -0.284 54.602 54.840 0.076 0.000 0.824 247 L CB 1.733 43.806 42.059 0.024 0.000 1.263 247 L HN 0.649 nan 8.230 nan 0.000 0.410 248 K N 4.480 124.791 120.400 -0.149 0.000 2.426 248 K HA 0.502 4.770 4.320 -0.088 0.000 0.254 248 K C -1.732 174.602 176.600 -0.444 0.000 0.936 248 K CA -0.510 55.624 56.287 -0.256 0.000 0.801 248 K CB 1.734 34.093 32.500 -0.234 0.000 1.139 248 K HN 0.446 nan 8.250 nan 0.000 0.424 249 Y N 1.682 121.724 120.300 -0.429 0.000 2.387 249 Y HA 0.369 4.867 4.550 -0.088 0.000 0.336 249 Y C -0.431 175.115 175.900 -0.591 0.000 1.067 249 Y CA -0.746 56.974 58.100 -0.633 0.000 1.114 249 Y CB 1.050 38.535 38.460 -1.624 0.000 1.208 249 Y HN 0.397 nan 8.280 nan 0.000 0.458 250 Y N 2.341 122.550 120.300 -0.151 0.000 2.509 250 Y HA 0.673 5.170 4.550 -0.088 0.000 0.341 250 Y C -0.903 175.083 175.900 0.143 0.000 1.038 250 Y CA -1.470 56.621 58.100 -0.016 0.000 1.089 250 Y CB 1.773 40.231 38.460 -0.004 0.000 1.241 250 Y HN 0.410 nan 8.280 nan 0.000 0.468 251 L N 1.928 123.322 121.223 0.284 0.000 2.562 251 L HA 0.820 5.108 4.340 -0.088 0.000 0.266 251 L C -0.739 176.260 176.870 0.215 0.000 0.949 251 L CA -0.842 54.146 54.840 0.247 0.000 0.879 251 L CB 1.224 43.434 42.059 0.252 0.000 1.278 251 L HN 0.735 nan 8.230 nan 0.000 0.404 252 A N 6.071 129.003 122.820 0.186 0.000 2.445 252 A HA 0.679 4.946 4.320 -0.088 0.000 0.242 252 A C -2.389 175.393 177.584 0.329 0.000 1.075 252 A CA -0.797 51.367 52.037 0.211 0.000 0.777 252 A CB -0.633 18.438 19.000 0.118 0.000 1.013 252 A HN 0.579 nan 8.150 nan 0.000 0.493 253 P HA 0.168 nan 4.420 nan 0.000 0.275 253 P C -0.433 176.904 177.300 0.062 0.000 1.227 253 P CA -0.386 62.801 63.100 0.145 0.000 0.781 253 P CB 0.473 32.156 31.700 -0.028 0.000 0.906 254 K N 3.725 124.134 120.400 0.015 0.000 2.489 254 K HA 0.160 4.427 4.320 -0.088 0.000 0.278 254 K C 0.316 176.908 176.600 -0.013 0.000 1.000 254 K CA 0.009 56.308 56.287 0.019 0.000 1.012 254 K CB -0.148 32.364 32.500 0.020 0.000 0.903 254 K HN 0.506 nan 8.250 nan 0.000 0.485 255 I N 0.000 120.576 120.570 0.009 0.000 2.984 255 I HA 0.000 4.117 4.170 -0.088 0.000 0.288 255 I CA 0.000 61.302 61.300 0.003 0.000 1.566 255 I CB 0.000 38.007 38.000 0.012 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494