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 2zvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 F N 0.581 120.454 119.950 -0.129 0.000 2.529 2 F HA 0.811 5.339 4.527 0.001 0.000 0.320 2 F C -1.196 174.466 175.800 -0.230 0.000 1.118 2 F CA -0.097 57.783 58.000 -0.200 0.000 0.915 2 F CB 1.329 40.224 39.000 -0.175 0.000 1.161 2 F HN 0.561 nan 8.300 nan 0.000 0.445 3 E N 4.978 124.619 120.200 -0.931 0.000 2.291 3 E HA 0.661 5.011 4.350 0.001 0.000 0.276 3 E C -2.039 174.005 176.600 -0.927 0.000 0.896 3 E CA -0.890 54.935 56.400 -0.959 0.000 0.774 3 E CB 1.944 31.365 29.700 -0.466 0.000 1.227 3 E HN 0.896 nan 8.360 nan 0.000 0.413 4 A N 4.523 126.807 122.820 -0.894 0.000 2.393 4 A HA 0.668 4.988 4.320 0.001 0.000 0.306 4 A C -1.088 176.395 177.584 -0.169 0.000 1.050 4 A CA -0.737 50.989 52.037 -0.519 0.000 0.724 4 A CB 1.569 20.138 19.000 -0.718 0.000 1.248 4 A HN 0.595 nan 8.150 nan 0.000 0.424 5 R N 2.011 122.540 120.500 0.048 0.000 2.494 5 R HA 0.670 5.010 4.340 0.001 0.000 0.305 5 R C -2.133 174.341 176.300 0.290 0.000 0.959 5 R CA -0.648 55.528 56.100 0.128 0.000 0.864 5 R CB 1.256 31.595 30.300 0.064 0.000 1.159 5 R HN 0.611 nan 8.270 nan 0.000 0.446 6 L N 5.980 127.359 121.223 0.260 0.000 2.372 6 L HA 0.267 4.608 4.340 0.001 0.000 0.273 6 L C 0.112 177.056 176.870 0.123 0.000 0.989 6 L CA -0.247 54.727 54.840 0.225 0.000 0.841 6 L CB 2.018 44.231 42.059 0.256 0.000 1.225 6 L HN 0.610 nan 8.230 nan 0.000 0.414 7 V N 2.656 122.621 119.914 0.085 0.000 2.358 7 V HA -0.151 3.969 4.120 0.001 0.000 0.246 7 V C 1.315 177.432 176.094 0.038 0.000 1.047 7 V CA 1.480 63.815 62.300 0.057 0.000 1.035 7 V CB -0.436 31.413 31.823 0.044 0.000 0.658 7 V HN 0.872 nan 8.190 nan 0.000 0.452 8 Q N 0.605 120.418 119.800 0.022 0.000 3.027 8 Q HA 0.197 4.537 4.340 0.001 0.000 0.260 8 Q C 1.414 177.419 176.000 0.008 0.000 1.379 8 Q CA 0.169 55.975 55.803 0.005 0.000 1.038 8 Q CB 0.388 29.120 28.738 -0.011 0.000 1.578 8 Q HN 0.534 nan 8.270 nan 0.000 0.571 9 G N 0.770 109.579 108.800 0.015 0.000 2.470 9 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 9 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 9 G C 1.396 176.288 174.900 -0.014 0.000 1.121 9 G CA 0.794 45.903 45.100 0.016 0.000 0.766 9 G HN 0.654 nan 8.290 nan 0.000 0.553 10 S N 0.867 116.551 115.700 -0.027 0.000 2.400 10 S HA -0.113 4.358 4.470 0.001 0.000 0.232 10 S C 2.212 176.806 174.600 -0.010 0.000 1.025 10 S CA 0.932 59.114 58.200 -0.031 0.000 0.993 10 S CB -0.373 62.810 63.200 -0.028 0.000 0.808 10 S HN 0.379 nan 8.310 nan 0.000 0.478 11 I N 1.526 122.095 120.570 -0.002 0.000 2.113 11 I HA -0.252 3.919 4.170 0.001 0.000 0.242 11 I C 2.504 178.644 176.117 0.039 0.000 1.057 11 I CA 1.701 63.005 61.300 0.007 0.000 1.314 11 I CB -0.462 37.529 38.000 -0.016 0.000 1.022 11 I HN 0.305 nan 8.210 nan 0.000 0.408 12 L N 0.121 121.382 121.223 0.063 0.000 2.093 12 L HA -0.193 4.148 4.340 0.001 0.000 0.208 12 L C 2.550 179.472 176.870 0.086 0.000 1.085 12 L CA 1.282 56.192 54.840 0.116 0.000 0.755 12 L CB -0.396 41.751 42.059 0.146 0.000 0.904 12 L HN 0.190 nan 8.230 nan 0.000 0.435 13 K N 0.254 120.670 120.400 0.026 0.000 2.032 13 K HA -0.210 4.110 4.320 0.001 0.000 0.209 13 K C 2.103 178.719 176.600 0.026 0.000 1.048 13 K CA 1.520 57.808 56.287 0.002 0.000 0.927 13 K CB -0.083 32.388 32.500 -0.048 0.000 0.712 13 K HN 0.213 nan 8.250 nan 0.000 0.441 14 K N 0.500 120.913 120.400 0.022 0.000 2.097 14 K HA -0.075 4.246 4.320 0.001 0.000 0.205 14 K C 2.050 178.674 176.600 0.040 0.000 1.050 14 K CA 0.948 57.248 56.287 0.020 0.000 0.938 14 K CB -0.074 32.429 32.500 0.006 0.000 0.718 14 K HN -0.080 nan 8.250 nan 0.000 0.442 15 V N 1.640 121.592 119.914 0.063 0.000 2.287 15 V HA -0.255 3.865 4.120 0.001 0.000 0.248 15 V C 2.171 178.335 176.094 0.115 0.000 1.053 15 V CA 1.471 63.821 62.300 0.083 0.000 1.027 15 V CB -0.390 31.504 31.823 0.119 0.000 0.646 15 V HN 0.302 nan 8.190 nan 0.000 0.447 16 L N -0.316 120.994 121.223 0.145 0.000 2.046 16 L HA -0.146 4.195 4.340 0.001 0.000 0.208 16 L C 2.568 179.506 176.870 0.113 0.000 1.077 16 L CA 1.937 56.871 54.840 0.157 0.000 0.747 16 L CB -1.311 40.837 42.059 0.149 0.000 0.896 16 L HN 0.411 nan 8.230 nan 0.000 0.432 17 E N 0.252 120.501 120.200 0.082 0.000 2.085 17 E HA -0.178 4.173 4.350 0.001 0.000 0.194 17 E C 2.121 178.773 176.600 0.086 0.000 0.994 17 E CA 1.567 58.007 56.400 0.067 0.000 0.801 17 E CB -0.121 29.602 29.700 0.038 0.000 0.743 17 E HN 0.375 nan 8.360 nan 0.000 0.453 18 A N -0.623 122.250 122.820 0.088 0.000 2.172 18 A HA -0.029 4.292 4.320 0.001 0.000 0.216 18 A C 1.930 179.637 177.584 0.205 0.000 1.154 18 A CA 0.961 53.075 52.037 0.129 0.000 0.701 18 A CB -0.199 18.863 19.000 0.103 0.000 0.789 18 A HN 0.304 nan 8.150 nan 0.000 0.465 19 L N -1.380 119.937 121.223 0.156 0.000 2.547 19 L HA 0.051 4.391 4.340 0.001 0.000 0.218 19 L C 2.340 179.289 176.870 0.131 0.000 1.048 19 L CA 0.845 55.773 54.840 0.146 0.000 0.859 19 L CB -0.200 41.912 42.059 0.088 0.000 1.128 19 L HN 0.443 nan 8.230 nan 0.000 0.483 20 K N -0.207 120.268 120.400 0.125 0.000 2.280 20 K HA -0.144 4.177 4.320 0.001 0.000 0.202 20 K C 0.790 177.447 176.600 0.094 0.000 1.047 20 K CA 1.634 57.985 56.287 0.107 0.000 0.942 20 K CB -0.092 32.469 32.500 0.101 0.000 0.739 20 K HN 0.159 nan 8.250 nan 0.000 0.457 21 D N 0.556 121.031 120.400 0.126 0.000 2.333 21 D HA -0.028 4.612 4.640 0.001 0.000 0.208 21 D C 1.621 177.897 176.300 -0.041 0.000 0.984 21 D CA 0.437 54.523 54.000 0.144 0.000 0.873 21 D CB 0.267 41.258 40.800 0.319 0.000 0.935 21 D HN 0.193 nan 8.370 nan 0.000 0.521 22 L N -0.130 121.058 121.223 -0.058 0.000 2.316 22 L HA 0.178 4.519 4.340 0.001 0.000 0.207 22 L C 0.044 176.863 176.870 -0.085 0.000 1.070 22 L CA 0.771 55.477 54.840 -0.223 0.000 0.820 22 L CB 0.504 42.570 42.059 0.012 0.000 0.992 22 L HN -0.233 nan 8.230 nan 0.000 0.466 23 I N 0.327 120.899 120.570 0.004 0.000 2.436 23 I HA 0.237 4.407 4.170 0.001 0.000 0.289 23 I C 0.406 176.546 176.117 0.039 0.000 1.010 23 I CA -0.181 61.132 61.300 0.022 0.000 1.098 23 I CB 1.341 39.359 38.000 0.029 0.000 1.266 23 I HN 0.116 nan 8.210 nan 0.000 0.434 24 N N 3.909 122.631 118.700 0.038 0.000 2.251 24 N HA 0.019 4.759 4.740 0.001 0.000 0.181 24 N C -0.453 175.098 175.510 0.069 0.000 1.019 24 N CA 0.647 53.727 53.050 0.049 0.000 0.862 24 N CB 0.416 38.927 38.487 0.041 0.000 0.992 24 N HN 0.611 nan 8.380 nan 0.000 0.429 25 E N -0.548 119.694 120.200 0.070 0.000 2.335 25 E HA 0.689 5.040 4.350 0.001 0.000 0.280 25 E C -1.566 175.083 176.600 0.081 0.000 0.918 25 E CA -0.823 55.630 56.400 0.087 0.000 0.765 25 E CB 2.522 32.264 29.700 0.069 0.000 1.218 25 E HN 0.086 nan 8.360 nan 0.000 0.425 26 A N 1.078 123.972 122.820 0.122 0.000 2.606 26 A HA 0.553 4.873 4.320 0.001 0.000 0.293 26 A C -1.140 176.536 177.584 0.154 0.000 1.082 26 A CA -0.650 51.431 52.037 0.073 0.000 0.685 26 A CB 1.376 20.355 19.000 -0.035 0.000 1.284 26 A HN 0.693 nan 8.150 nan 0.000 0.408 27 C N 1.207 120.552 119.300 0.074 0.000 2.482 27 C HA 0.410 4.870 4.460 0.001 0.000 0.378 27 C C -0.595 174.439 174.990 0.074 0.000 1.284 27 C CA 0.110 59.195 59.018 0.113 0.000 1.826 27 C CB -1.386 26.379 27.740 0.040 0.000 2.473 27 C HN 0.591 nan 8.230 nan 0.000 0.562 28 W N 3.434 124.714 121.300 -0.034 0.000 2.357 28 W HA 0.282 4.942 4.660 0.001 0.000 0.317 28 W C -0.032 176.437 176.519 -0.085 0.000 1.101 28 W CA -0.509 56.806 57.345 -0.050 0.000 1.380 28 W CB 0.113 29.546 29.460 -0.045 0.000 1.266 28 W HN 0.558 nan 8.180 nan 0.000 0.419 29 D N 4.445 124.879 120.400 0.057 0.000 2.352 29 D HA 0.124 4.765 4.640 0.001 0.000 0.245 29 D C 0.259 176.547 176.300 -0.020 0.000 1.224 29 D CA 0.008 54.009 54.000 0.002 0.000 0.879 29 D CB 0.945 41.731 40.800 -0.024 0.000 1.057 29 D HN 0.049 nan 8.370 nan 0.000 0.491 30 I N 1.888 122.404 120.570 -0.090 0.000 2.365 30 I HA 0.257 4.428 4.170 0.001 0.000 0.291 30 I C 0.995 177.061 176.117 -0.085 0.000 1.004 30 I CA -0.425 60.763 61.300 -0.187 0.000 1.311 30 I CB 0.706 38.370 38.000 -0.560 0.000 1.401 30 I HN 0.288 nan 8.210 nan 0.000 0.491 31 S N 3.050 118.754 115.700 0.007 0.000 2.727 31 S HA 0.375 4.846 4.470 0.001 0.000 0.278 31 S C 0.548 175.245 174.600 0.161 0.000 1.186 31 S CA -0.474 57.760 58.200 0.056 0.000 0.836 31 S CB 1.278 64.493 63.200 0.024 0.000 1.186 31 S HN 0.372 nan 8.310 nan 0.000 0.499 32 S N 1.179 116.956 115.700 0.128 0.000 2.399 32 S HA -0.071 4.400 4.470 0.001 0.000 0.231 32 S C 1.954 176.576 174.600 0.036 0.000 1.022 32 S CA 1.665 59.955 58.200 0.151 0.000 0.983 32 S CB -0.666 62.589 63.200 0.091 0.000 0.803 32 S HN 0.926 nan 8.310 nan 0.000 0.480 33 S N 0.204 115.901 115.700 -0.004 0.000 2.489 33 S HA 0.446 4.917 4.470 0.001 0.000 0.228 33 S C 1.034 175.555 174.600 -0.132 0.000 0.995 33 S CA 0.415 58.580 58.200 -0.059 0.000 0.934 33 S CB 0.049 63.235 63.200 -0.024 0.000 0.771 33 S HN 0.696 nan 8.310 nan 0.000 0.522 34 G N -0.063 108.660 108.800 -0.129 0.000 2.302 34 G HA2 0.243 4.204 3.960 0.001 0.000 0.264 34 G HA3 0.243 4.204 3.960 0.001 0.000 0.264 34 G C -1.545 173.403 174.900 0.080 0.000 1.335 34 G CA -0.459 44.581 45.100 -0.099 0.000 0.982 34 G HN 0.571 nan 8.290 nan 0.000 0.473 35 V N 0.880 120.887 119.914 0.156 0.000 2.435 35 V HA 0.674 4.795 4.120 0.001 0.000 0.290 35 V C -0.212 175.903 176.094 0.036 0.000 1.030 35 V CA -0.757 61.631 62.300 0.146 0.000 0.881 35 V CB 1.454 33.469 31.823 0.319 0.000 0.983 35 V HN 0.681 nan 8.190 nan 0.000 0.445 36 N N 3.584 122.269 118.700 -0.025 0.000 2.295 36 N HA 0.728 5.469 4.740 0.001 0.000 0.293 36 N C -1.304 174.096 175.510 -0.183 0.000 1.040 36 N CA -0.525 52.462 53.050 -0.105 0.000 0.840 36 N CB 2.548 40.990 38.487 -0.075 0.000 1.468 36 N HN 0.719 nan 8.380 nan 0.000 0.478 37 L N 1.231 122.282 121.223 -0.286 0.000 2.386 37 L HA 0.570 4.911 4.340 0.001 0.000 0.271 37 L C -1.452 175.262 176.870 -0.259 0.000 0.993 37 L CA -0.423 54.191 54.840 -0.377 0.000 0.819 37 L CB 1.890 43.490 42.059 -0.765 0.000 1.294 37 L HN 0.561 nan 8.230 nan 0.000 0.414 38 Q N 3.113 122.791 119.800 -0.203 0.000 2.305 38 Q HA 0.579 4.920 4.340 0.001 0.000 0.271 38 Q C -1.818 174.100 176.000 -0.138 0.000 1.046 38 Q CA -0.421 55.288 55.803 -0.156 0.000 0.798 38 Q CB 2.283 30.945 28.738 -0.127 0.000 1.286 38 Q HN 0.679 nan 8.270 nan 0.000 0.435 39 S N 3.645 119.269 115.700 -0.127 0.000 2.548 39 S HA 0.443 4.913 4.470 0.001 0.000 0.278 39 S C -1.035 173.507 174.600 -0.096 0.000 1.150 39 S CA -0.597 57.539 58.200 -0.106 0.000 0.907 39 S CB 1.107 64.255 63.200 -0.086 0.000 1.108 39 S HN 0.701 nan 8.310 nan 0.000 0.459 40 M N 3.945 123.465 119.600 -0.135 0.000 2.243 40 M HA 0.223 4.703 4.480 0.001 0.000 0.341 40 M C 0.603 176.862 176.300 -0.068 0.000 1.130 40 M CA -0.306 54.903 55.300 -0.152 0.000 1.162 40 M CB 0.321 32.687 32.600 -0.390 0.000 1.497 40 M HN 0.759 nan 8.290 nan 0.000 0.456 41 D N 1.109 121.521 120.400 0.019 0.000 2.371 41 D HA 0.002 4.643 4.640 0.001 0.000 0.242 41 D C 0.734 177.104 176.300 0.117 0.000 1.218 41 D CA 0.015 54.061 54.000 0.076 0.000 0.945 41 D CB 0.662 41.551 40.800 0.149 0.000 1.137 41 D HN 0.715 nan 8.370 nan 0.000 0.464 42 S N -0.308 115.468 115.700 0.127 0.000 2.474 42 S HA -0.184 4.287 4.470 0.001 0.000 0.235 42 S C 1.796 176.544 174.600 0.246 0.000 0.997 42 S CA 1.011 59.318 58.200 0.178 0.000 0.949 42 S CB -0.593 62.667 63.200 0.100 0.000 0.766 42 S HN 0.586 nan 8.310 nan 0.000 0.517 43 S N 0.511 116.354 115.700 0.238 0.000 2.558 43 S HA 0.067 4.537 4.470 0.001 0.000 0.217 43 S C 0.632 175.407 174.600 0.292 0.000 0.975 43 S CA 0.210 58.548 58.200 0.229 0.000 0.912 43 S CB -1.116 62.239 63.200 0.259 0.000 0.776 43 S HN 0.727 nan 8.310 nan 0.000 0.526 44 H N -1.158 117.952 119.070 0.066 0.000 3.010 44 H HA -0.127 4.429 4.556 0.001 0.000 0.272 44 H C 0.628 175.965 175.328 0.015 0.000 1.151 44 H CA 0.585 56.656 56.048 0.038 0.000 1.159 44 H CB -1.792 27.987 29.762 0.028 0.000 1.295 44 H HN 0.401 nan 8.280 nan 0.000 0.344 45 V N 0.080 120.042 119.914 0.080 0.000 2.878 45 V HA -0.041 4.080 4.120 0.001 0.000 0.250 45 V C 1.329 177.346 176.094 -0.128 0.000 1.075 45 V CA 1.472 63.720 62.300 -0.086 0.000 1.096 45 V CB 0.661 32.310 31.823 -0.291 0.000 0.724 45 V HN 0.505 nan 8.190 nan 0.000 0.467 46 S N -0.330 115.342 115.700 -0.048 0.000 2.638 46 S HA 0.798 5.269 4.470 0.001 0.000 0.302 46 S C -1.081 173.586 174.600 0.111 0.000 1.096 46 S CA -0.633 57.639 58.200 0.119 0.000 0.953 46 S CB 2.608 66.027 63.200 0.366 0.000 1.107 46 S HN 0.175 nan 8.310 nan 0.000 0.503 47 L N 1.257 122.562 121.223 0.138 0.000 2.482 47 L HA 0.843 5.184 4.340 0.001 0.000 0.263 47 L C -1.530 175.385 176.870 0.074 0.000 0.957 47 L CA -0.672 54.201 54.840 0.054 0.000 0.836 47 L CB 1.976 44.015 42.059 -0.034 0.000 1.324 47 L HN 0.760 nan 8.230 nan 0.000 0.406 48 V N 3.995 123.896 119.914 -0.022 0.000 2.715 48 V HA 0.640 4.761 4.120 0.001 0.000 0.310 48 V C -1.195 174.818 176.094 -0.133 0.000 1.054 48 V CA -0.194 62.013 62.300 -0.155 0.000 0.928 48 V CB 1.906 33.599 31.823 -0.218 0.000 1.007 48 V HN 0.861 nan 8.190 nan 0.000 0.437 49 Q N 4.796 124.512 119.800 -0.139 0.000 2.295 49 Q HA 0.361 4.702 4.340 0.001 0.000 0.259 49 Q C -2.064 173.874 176.000 -0.103 0.000 0.966 49 Q CA -0.555 55.203 55.803 -0.074 0.000 0.763 49 Q CB 1.815 30.599 28.738 0.076 0.000 1.283 49 Q HN 0.751 nan 8.270 nan 0.000 0.445 50 L N 3.153 124.254 121.223 -0.202 0.000 2.295 50 L HA 0.640 4.981 4.340 0.001 0.000 0.285 50 L C -1.028 175.672 176.870 -0.282 0.000 1.035 50 L CA 0.328 55.016 54.840 -0.253 0.000 0.806 50 L CB 1.952 43.822 42.059 -0.317 0.000 1.214 50 L HN 0.456 nan 8.230 nan 0.000 0.426 51 T N 6.615 120.910 114.554 -0.432 0.000 2.840 51 T HA 0.560 4.911 4.350 0.001 0.000 0.287 51 T C -0.671 173.860 174.700 -0.282 0.000 0.991 51 T CA -0.243 61.619 62.100 -0.397 0.000 0.964 51 T CB 0.785 69.278 68.868 -0.625 0.000 0.954 51 T HN 0.453 nan 8.240 nan 0.000 0.438 52 L N 3.935 125.109 121.223 -0.083 0.000 2.345 52 L HA 0.516 4.856 4.340 0.001 0.000 0.274 52 L C 0.538 177.471 176.870 0.106 0.000 0.999 52 L CA -0.902 53.948 54.840 0.017 0.000 0.849 52 L CB 1.302 43.482 42.059 0.202 0.000 1.220 52 L HN 0.368 nan 8.230 nan 0.000 0.422 53 R N 0.878 121.383 120.500 0.007 0.000 2.590 53 R HA 0.060 4.401 4.340 0.001 0.000 0.274 53 R C 1.401 177.737 176.300 0.061 0.000 1.061 53 R CA 0.223 56.323 56.100 -0.001 0.000 1.081 53 R CB 1.017 31.296 30.300 -0.034 0.000 0.984 53 R HN 0.793 nan 8.270 nan 0.000 0.448 54 S N 1.880 117.487 115.700 -0.155 0.000 2.383 54 S HA -0.222 4.248 4.470 0.001 0.000 0.229 54 S C 1.339 175.932 174.600 -0.011 0.000 1.030 54 S CA 1.365 59.288 58.200 -0.462 0.000 1.002 54 S CB -0.155 62.476 63.200 -0.948 0.000 0.829 54 S HN 0.620 nan 8.310 nan 0.000 0.467 55 E N 1.923 122.115 120.200 -0.014 0.000 2.147 55 E HA -0.058 4.293 4.350 0.001 0.000 0.199 55 E C 2.120 178.746 176.600 0.043 0.000 1.005 55 E CA 1.327 57.744 56.400 0.029 0.000 0.810 55 E CB -1.013 28.688 29.700 0.000 0.000 0.736 55 E HN 0.720 nan 8.360 nan 0.000 0.460 56 G N -1.014 107.779 108.800 -0.012 0.000 2.744 56 G HA2 -0.033 3.928 3.960 0.001 0.000 0.211 56 G HA3 -0.033 3.928 3.960 0.001 0.000 0.211 56 G C 0.009 174.796 174.900 -0.189 0.000 1.143 56 G CA -0.192 44.830 45.100 -0.129 0.000 0.788 56 G HN 0.029 nan 8.290 nan 0.000 0.534 57 F N 0.285 120.274 119.950 0.065 0.000 2.378 57 F HA 0.348 4.875 4.527 0.001 0.000 0.325 57 F C 1.109 176.969 175.800 0.100 0.000 1.097 57 F CA -0.802 57.272 58.000 0.123 0.000 1.079 57 F CB 1.422 40.576 39.000 0.257 0.000 1.240 57 F HN -0.019 nan 8.300 nan 0.000 0.519 58 D N -0.900 119.662 120.400 0.269 0.000 2.137 58 D HA -0.020 4.621 4.640 0.001 0.000 0.202 58 D C 0.504 176.902 176.300 0.164 0.000 0.970 58 D CA 1.332 55.432 54.000 0.166 0.000 0.837 58 D CB 0.055 40.922 40.800 0.112 0.000 0.981 58 D HN 0.540 nan 8.370 nan 0.000 0.475 59 T N -2.959 111.704 114.554 0.181 0.000 2.907 59 T HA 0.568 4.919 4.350 0.001 0.000 0.292 59 T C -1.359 173.460 174.700 0.198 0.000 1.043 59 T CA -0.919 61.268 62.100 0.146 0.000 1.003 59 T CB 2.010 70.911 68.868 0.055 0.000 1.084 59 T HN 0.048 nan 8.240 nan 0.000 0.483 60 Y N 0.757 121.071 120.300 0.024 0.000 2.401 60 Y HA 0.610 5.161 4.550 0.001 0.000 0.330 60 Y C -0.701 175.193 175.900 -0.009 0.000 1.071 60 Y CA -0.870 57.217 58.100 -0.021 0.000 1.049 60 Y CB 1.660 40.137 38.460 0.029 0.000 1.239 60 Y HN 1.005 nan 8.280 nan 0.000 0.437 61 R N 5.419 125.677 120.500 -0.404 0.000 2.532 61 R HA 0.740 5.081 4.340 0.001 0.000 0.297 61 R C -2.162 174.013 176.300 -0.209 0.000 0.984 61 R CA -0.488 55.498 56.100 -0.190 0.000 0.884 61 R CB 1.385 31.587 30.300 -0.162 0.000 1.182 61 R HN 0.783 nan 8.270 nan 0.000 0.442 62 C N 5.163 124.466 119.300 0.005 0.000 2.660 62 C HA 0.349 4.810 4.460 0.001 0.000 0.336 62 C C 0.380 175.409 174.990 0.065 0.000 1.058 62 C CA -0.624 58.439 59.018 0.075 0.000 1.368 62 C CB 0.753 28.588 27.740 0.158 0.000 1.884 62 C HN 0.948 nan 8.230 nan 0.000 0.454 63 D N 1.829 122.255 120.400 0.043 0.000 2.162 63 D HA 0.037 4.677 4.640 0.001 0.000 0.203 63 D C 0.878 177.195 176.300 0.029 0.000 0.967 63 D CA 1.029 55.047 54.000 0.030 0.000 0.840 63 D CB 0.259 41.070 40.800 0.017 0.000 0.972 63 D HN 0.673 nan 8.370 nan 0.000 0.482 64 R N 0.568 121.084 120.500 0.028 0.000 2.574 64 R HA 0.227 4.568 4.340 0.001 0.000 0.288 64 R C -0.938 175.366 176.300 0.006 0.000 1.004 64 R CA -0.538 55.572 56.100 0.017 0.000 0.895 64 R CB 1.382 31.689 30.300 0.012 0.000 1.191 64 R HN -0.151 nan 8.270 nan 0.000 0.444 65 N N 3.423 122.124 118.700 0.002 0.000 2.356 65 N HA -0.004 4.736 4.740 0.001 0.000 0.252 65 N C -0.894 174.601 175.510 -0.027 0.000 1.241 65 N CA 0.551 53.593 53.050 -0.014 0.000 0.861 65 N CB 0.587 39.070 38.487 -0.007 0.000 1.075 65 N HN 0.310 nan 8.380 nan 0.000 0.461 66 L N 1.668 122.857 121.223 -0.056 0.000 2.438 66 L HA 0.467 4.807 4.340 0.001 0.000 0.270 66 L C -0.754 176.087 176.870 -0.049 0.000 0.972 66 L CA -0.706 54.097 54.840 -0.061 0.000 0.831 66 L CB 1.802 43.790 42.059 -0.118 0.000 1.273 66 L HN 0.524 nan 8.230 nan 0.000 0.405 67 A N 5.869 128.679 122.820 -0.017 0.000 2.280 67 A HA 0.669 4.990 4.320 0.001 0.000 0.320 67 A C -0.352 177.247 177.584 0.025 0.000 1.366 67 A CA -0.401 51.641 52.037 0.008 0.000 0.938 67 A CB 0.282 19.288 19.000 0.010 0.000 1.157 67 A HN 0.708 nan 8.150 nan 0.000 0.536 68 M N 3.120 122.754 119.600 0.056 0.000 2.061 68 M HA 0.308 4.789 4.480 0.001 0.000 0.346 68 M C 0.727 177.098 176.300 0.119 0.000 1.112 68 M CA -0.199 55.135 55.300 0.056 0.000 1.021 68 M CB 1.585 34.188 32.600 0.004 0.000 1.530 68 M HN 0.749 nan 8.290 nan 0.000 0.437 69 G N 3.350 112.199 108.800 0.080 0.000 2.356 69 G HA2 0.441 4.401 3.960 0.001 0.000 0.273 69 G HA3 0.441 4.401 3.960 0.001 0.000 0.273 69 G C -0.552 174.403 174.900 0.091 0.000 1.213 69 G CA -0.242 44.916 45.100 0.096 0.000 0.955 69 G HN 0.540 nan 8.290 nan 0.000 0.454 70 V N 3.805 123.814 119.914 0.158 0.000 2.588 70 V HA 0.279 4.400 4.120 0.001 0.000 0.304 70 V C -0.195 175.985 176.094 0.144 0.000 1.042 70 V CA -1.400 60.974 62.300 0.122 0.000 0.877 70 V CB 1.945 33.814 31.823 0.078 0.000 0.996 70 V HN 0.756 nan 8.190 nan 0.000 0.425 71 N N 4.194 122.948 118.700 0.089 0.000 2.415 71 N HA 0.251 4.992 4.740 0.001 0.000 0.246 71 N C 0.786 176.355 175.510 0.099 0.000 1.078 71 N CA -0.153 52.948 53.050 0.085 0.000 0.942 71 N CB 1.273 39.793 38.487 0.055 0.000 1.140 71 N HN 0.693 nan 8.380 nan 0.000 0.501 72 L N 2.271 123.572 121.223 0.131 0.000 2.362 72 L HA -0.085 4.256 4.340 0.001 0.000 0.219 72 L C 1.784 178.718 176.870 0.106 0.000 1.134 72 L CA 0.785 55.719 54.840 0.157 0.000 0.807 72 L CB -0.292 41.874 42.059 0.180 0.000 0.927 72 L HN 0.474 nan 8.230 nan 0.000 0.447 73 T N -1.213 113.388 114.554 0.078 0.000 2.851 73 T HA -0.088 4.263 4.350 0.001 0.000 0.262 73 T C 2.198 176.924 174.700 0.043 0.000 1.043 73 T CA 1.312 63.447 62.100 0.059 0.000 1.140 73 T CB 0.079 68.977 68.868 0.050 0.000 0.872 73 T HN 0.238 nan 8.240 nan 0.000 0.446 74 S N 1.379 117.102 115.700 0.039 0.000 2.359 74 S HA -0.058 4.412 4.470 0.001 0.000 0.224 74 S C 2.051 176.657 174.600 0.011 0.000 1.035 74 S CA 1.175 59.389 58.200 0.022 0.000 1.018 74 S CB -0.379 62.833 63.200 0.020 0.000 0.876 74 S HN 0.383 nan 8.310 nan 0.000 0.448 75 M N 0.937 120.548 119.600 0.020 0.000 2.159 75 M HA -0.110 4.371 4.480 0.001 0.000 0.263 75 M C 2.347 178.659 176.300 0.019 0.000 1.063 75 M CA 1.328 56.630 55.300 0.003 0.000 1.110 75 M CB -0.225 32.376 32.600 0.003 0.000 1.374 75 M HN 0.368 nan 8.290 nan 0.000 0.411 76 S N 0.326 116.050 115.700 0.041 0.000 2.368 76 S HA -0.171 4.299 4.470 0.001 0.000 0.225 76 S C 1.734 176.337 174.600 0.003 0.000 1.030 76 S CA 1.534 59.756 58.200 0.035 0.000 0.999 76 S CB -0.144 63.087 63.200 0.051 0.000 0.844 76 S HN 0.496 nan 8.310 nan 0.000 0.459 77 K N 0.397 120.796 120.400 -0.002 0.000 2.074 77 K HA -0.098 4.223 4.320 0.001 0.000 0.209 77 K C 2.012 178.569 176.600 -0.072 0.000 1.048 77 K CA 1.905 58.178 56.287 -0.023 0.000 0.926 77 K CB -0.386 32.107 32.500 -0.010 0.000 0.713 77 K HN 0.454 nan 8.250 nan 0.000 0.444 78 I N 0.848 121.363 120.570 -0.092 0.000 2.202 78 I HA -0.273 3.898 4.170 0.001 0.000 0.242 78 I C 2.116 178.174 176.117 -0.098 0.000 1.091 78 I CA 1.161 62.337 61.300 -0.206 0.000 1.368 78 I CB -0.185 37.718 38.000 -0.162 0.000 1.058 78 I HN 0.097 nan 8.210 nan 0.000 0.410 79 L N 0.427 121.642 121.223 -0.013 0.000 2.265 79 L HA -0.175 4.165 4.340 0.001 0.000 0.215 79 L C 2.376 179.151 176.870 -0.158 0.000 1.117 79 L CA 0.774 55.577 54.840 -0.061 0.000 0.782 79 L CB -0.527 41.520 42.059 -0.021 0.000 0.914 79 L HN 0.148 nan 8.230 nan 0.000 0.441 80 K N -0.325 120.017 120.400 -0.096 0.000 2.211 80 K HA -0.132 4.188 4.320 0.001 0.000 0.204 80 K C 1.818 178.362 176.600 -0.093 0.000 1.047 80 K CA 1.119 57.356 56.287 -0.084 0.000 0.935 80 K CB -0.745 31.728 32.500 -0.045 0.000 0.728 80 K HN 0.408 nan 8.250 nan 0.000 0.452 81 C N 0.644 119.884 119.300 -0.101 0.000 2.626 81 C HA 0.330 4.791 4.460 0.001 0.000 0.266 81 C C 1.158 176.127 174.990 -0.036 0.000 1.317 81 C CA -0.864 58.149 59.018 -0.007 0.000 1.716 81 C CB -1.103 26.636 27.740 -0.001 0.000 1.819 81 C HN 0.241 nan 8.230 nan 0.000 0.578 82 A N 0.905 123.474 122.820 -0.419 0.000 2.309 82 A HA 0.610 4.931 4.320 0.001 0.000 0.298 82 A C 0.649 178.048 177.584 -0.309 0.000 1.165 82 A CA 0.150 51.761 52.037 -0.711 0.000 0.821 82 A CB 0.192 18.382 19.000 -1.349 0.000 1.102 82 A HN 0.460 nan 8.150 nan 0.000 0.500 83 G N 0.728 109.415 108.800 -0.189 0.000 2.572 83 G HA2 0.295 4.255 3.960 0.001 0.000 0.261 83 G HA3 0.295 4.255 3.960 0.001 0.000 0.261 83 G C 0.393 175.225 174.900 -0.113 0.000 1.197 83 G CA -0.350 44.688 45.100 -0.103 0.000 0.870 83 G HN 0.839 nan 8.290 nan 0.000 0.548 84 N N -0.449 118.207 118.700 -0.073 0.000 2.396 84 N HA -0.059 4.681 4.740 0.001 0.000 0.180 84 N C 1.358 176.841 175.510 -0.045 0.000 1.028 84 N CA 0.716 53.730 53.050 -0.060 0.000 0.893 84 N CB 0.252 38.716 38.487 -0.039 0.000 0.967 84 N HN 0.418 nan 8.380 nan 0.000 0.440 85 E N 0.444 120.624 120.200 -0.034 0.000 2.479 85 E HA 0.061 4.411 4.350 0.001 0.000 0.193 85 E C -0.649 175.944 176.600 -0.011 0.000 1.049 85 E CA 0.138 56.528 56.400 -0.017 0.000 0.870 85 E CB 0.022 29.718 29.700 -0.006 0.000 0.944 85 E HN 0.264 nan 8.360 nan 0.000 0.492 86 D N 0.050 120.433 120.400 -0.028 0.000 2.382 86 D HA 0.053 4.694 4.640 0.001 0.000 0.240 86 D C 0.314 176.628 176.300 0.022 0.000 1.146 86 D CA 0.135 54.134 54.000 -0.002 0.000 0.897 86 D CB 0.733 41.514 40.800 -0.032 0.000 1.197 86 D HN 0.038 nan 8.370 nan 0.000 0.432 87 I N 2.002 122.609 120.570 0.062 0.000 2.371 87 I HA 0.218 4.389 4.170 0.001 0.000 0.290 87 I C 0.227 176.431 176.117 0.145 0.000 1.028 87 I CA -0.263 61.088 61.300 0.085 0.000 1.345 87 I CB 0.572 38.616 38.000 0.075 0.000 1.407 87 I HN 0.038 nan 8.210 nan 0.000 0.501 88 I N 5.752 126.420 120.570 0.162 0.000 2.406 88 I HA 0.330 4.501 4.170 0.001 0.000 0.290 88 I C -0.420 175.808 176.117 0.184 0.000 0.999 88 I CA -0.302 61.151 61.300 0.256 0.000 1.124 88 I CB 1.990 40.139 38.000 0.248 0.000 1.289 88 I HN 0.499 nan 8.210 nan 0.000 0.441 89 T N 7.016 121.649 114.554 0.132 0.000 2.812 89 T HA 0.583 4.933 4.350 0.001 0.000 0.282 89 T C -0.260 174.413 174.700 -0.045 0.000 0.990 89 T CA -0.516 61.594 62.100 0.017 0.000 0.960 89 T CB 1.428 70.276 68.868 -0.034 0.000 0.948 89 T HN 0.264 nan 8.240 nan 0.000 0.438 90 L N 3.117 124.262 121.223 -0.130 0.000 2.322 90 L HA 0.820 5.161 4.340 0.001 0.000 0.279 90 L C 0.117 176.703 176.870 -0.474 0.000 1.036 90 L CA -0.959 53.753 54.840 -0.212 0.000 0.807 90 L CB 1.366 43.364 42.059 -0.102 0.000 1.226 90 L HN 0.493 nan 8.230 nan 0.000 0.433 91 R N 2.528 122.820 120.500 -0.346 0.000 2.515 91 R HA 0.741 5.082 4.340 0.001 0.000 0.278 91 R C -1.960 174.250 176.300 -0.151 0.000 1.107 91 R CA -0.209 55.675 56.100 -0.359 0.000 0.945 91 R CB 1.864 32.014 30.300 -0.249 0.000 1.219 91 R HN 0.725 nan 8.270 nan 0.000 0.434 92 A N 3.688 126.472 122.820 -0.060 0.000 2.375 92 A HA 0.561 4.881 4.320 0.001 0.000 0.295 92 A C -0.907 176.698 177.584 0.036 0.000 1.066 92 A CA -0.847 51.226 52.037 0.060 0.000 0.722 92 A CB 1.191 20.316 19.000 0.207 0.000 1.206 92 A HN 0.676 nan 8.150 nan 0.000 0.435 93 E N 1.137 121.338 120.200 0.002 0.000 2.422 93 E HA 0.016 4.367 4.350 0.001 0.000 0.260 93 E C -0.034 176.577 176.600 0.018 0.000 1.108 93 E CA -0.137 56.263 56.400 -0.001 0.000 0.943 93 E CB 0.655 30.347 29.700 -0.013 0.000 0.961 93 E HN 0.601 nan 8.360 nan 0.000 0.443 94 D N 0.697 121.104 120.400 0.012 0.000 2.219 94 D HA -0.123 4.517 4.640 0.001 0.000 0.205 94 D C 0.735 177.041 176.300 0.009 0.000 0.970 94 D CA 0.863 54.872 54.000 0.015 0.000 0.851 94 D CB -0.026 40.779 40.800 0.009 0.000 0.943 94 D HN 0.380 nan 8.370 nan 0.000 0.488 95 N N 0.409 119.112 118.700 0.005 0.000 2.558 95 N HA 0.190 4.931 4.740 0.001 0.000 0.281 95 N C -0.373 175.139 175.510 0.002 0.000 1.219 95 N CA -0.351 52.701 53.050 0.003 0.000 0.942 95 N CB -0.211 38.276 38.487 -0.000 0.000 1.241 95 N HN -0.155 nan 8.380 nan 0.000 0.511 96 A N 1.038 123.861 122.820 0.006 0.000 2.546 96 A HA 0.111 4.432 4.320 0.001 0.000 0.243 96 A C 0.894 178.479 177.584 0.002 0.000 1.063 96 A CA 0.089 52.129 52.037 0.005 0.000 0.757 96 A CB 0.225 19.235 19.000 0.016 0.000 0.991 96 A HN 0.553 nan 8.150 nan 0.000 0.503 97 D N 1.007 121.406 120.400 -0.002 0.000 2.433 97 D HA 0.057 4.697 4.640 0.001 0.000 0.211 97 D C 0.346 176.643 176.300 -0.006 0.000 1.114 97 D CA 0.839 54.838 54.000 -0.002 0.000 0.837 97 D CB -0.036 40.763 40.800 -0.001 0.000 0.984 97 D HN 0.566 nan 8.370 nan 0.000 0.505 98 T N -1.768 112.781 114.554 -0.009 0.000 2.896 98 T HA 0.576 4.926 4.350 0.001 0.000 0.297 98 T C -1.116 173.573 174.700 -0.017 0.000 1.108 98 T CA -1.017 61.074 62.100 -0.015 0.000 1.004 98 T CB 2.286 71.143 68.868 -0.018 0.000 1.159 98 T HN 0.014 nan 8.240 nan 0.000 0.499 99 L N 2.095 123.301 121.223 -0.028 0.000 2.333 99 L HA 0.844 5.184 4.340 0.001 0.000 0.280 99 L C -0.058 176.783 176.870 -0.048 0.000 1.004 99 L CA -0.674 54.147 54.840 -0.032 0.000 0.820 99 L CB 1.171 43.197 42.059 -0.054 0.000 1.247 99 L HN 1.092 nan 8.230 nan 0.000 0.416 100 A N 5.603 128.385 122.820 -0.063 0.000 2.328 100 A HA 0.690 5.011 4.320 0.001 0.000 0.284 100 A C -1.081 176.439 177.584 -0.106 0.000 1.160 100 A CA -0.285 51.699 52.037 -0.089 0.000 0.818 100 A CB 0.063 19.000 19.000 -0.105 0.000 1.087 100 A HN 0.640 nan 8.150 nan 0.000 0.504 101 L N 3.081 124.228 121.223 -0.127 0.000 2.343 101 L HA 0.501 4.842 4.340 0.001 0.000 0.278 101 L C -0.596 176.054 176.870 -0.366 0.000 0.996 101 L CA -0.247 54.488 54.840 -0.175 0.000 0.831 101 L CB 1.928 43.905 42.059 -0.135 0.000 1.232 101 L HN 0.390 nan 8.230 nan 0.000 0.413 102 V N 3.462 123.225 119.914 -0.252 0.000 2.448 102 V HA 0.506 4.627 4.120 0.001 0.000 0.295 102 V C -0.775 175.328 176.094 0.015 0.000 1.025 102 V CA -0.461 61.708 62.300 -0.219 0.000 0.859 102 V CB 1.517 33.274 31.823 -0.109 0.000 0.988 102 V HN 0.337 nan 8.190 nan 0.000 0.431 103 F N 2.367 122.363 119.950 0.076 0.000 2.402 103 F HA 0.535 5.062 4.527 0.000 0.000 0.355 103 F C 0.525 176.352 175.800 0.045 0.000 1.123 103 F CA -1.563 56.481 58.000 0.073 0.000 1.021 103 F CB 1.197 40.267 39.000 0.116 0.000 1.160 103 F HN 0.467 nan 8.300 nan 0.000 0.451 104 E N 2.056 122.385 120.200 0.215 0.000 2.113 104 E HA 0.614 4.965 4.350 0.001 0.000 0.273 104 E C -0.449 176.209 176.600 0.097 0.000 0.924 104 E CA -0.690 55.781 56.400 0.118 0.000 0.764 104 E CB 1.564 31.312 29.700 0.080 0.000 1.104 104 E HN 0.696 nan 8.360 nan 0.000 0.406 105 A N 4.925 127.793 122.820 0.081 0.000 2.386 105 A HA 0.249 4.570 4.320 0.001 0.000 0.248 105 A C -1.378 176.229 177.584 0.038 0.000 1.082 105 A CA -0.993 51.078 52.037 0.056 0.000 0.789 105 A CB 0.113 19.144 19.000 0.052 0.000 1.025 105 A HN 0.508 nan 8.150 nan 0.000 0.490 106 P HA -0.079 nan 4.420 nan 0.000 0.215 106 P C 0.528 177.840 177.300 0.019 0.000 1.157 106 P CA 1.146 64.259 63.100 0.022 0.000 0.856 106 P CB 0.215 31.924 31.700 0.015 0.000 0.786 107 N N -0.299 118.411 118.700 0.017 0.000 2.319 107 N HA -0.009 4.732 4.740 0.001 0.000 0.189 107 N C 1.267 176.787 175.510 0.016 0.000 1.042 107 N CA 0.648 53.707 53.050 0.014 0.000 0.879 107 N CB -0.582 37.912 38.487 0.012 0.000 1.052 107 N HN 0.411 nan 8.380 nan 0.000 0.446 108 Q N 1.181 120.992 119.800 0.018 0.000 2.256 108 Q HA 0.227 4.567 4.340 0.001 0.000 0.232 108 Q C -0.686 175.326 176.000 0.019 0.000 0.965 108 Q CA -0.471 55.343 55.803 0.018 0.000 0.908 108 Q CB 0.661 29.411 28.738 0.019 0.000 1.209 108 Q HN 0.119 nan 8.270 nan 0.000 0.489 109 E N 1.710 121.919 120.200 0.016 0.000 1.852 109 E HA 0.139 4.489 4.350 0.001 0.000 0.276 109 E C -0.843 175.767 176.600 0.016 0.000 1.163 109 E CA 0.032 56.440 56.400 0.014 0.000 1.117 109 E CB -0.119 29.586 29.700 0.008 0.000 1.124 109 E HN 0.417 nan 8.360 nan 0.000 0.458 110 K N 1.460 121.875 120.400 0.025 0.000 2.471 110 K HA 0.412 4.732 4.320 0.001 0.000 0.252 110 K C -1.408 175.217 176.600 0.041 0.000 0.938 110 K CA -0.682 55.625 56.287 0.032 0.000 0.796 110 K CB 1.752 34.278 32.500 0.044 0.000 1.161 110 K HN 0.081 nan 8.250 nan 0.000 0.425 111 V N 1.672 121.603 119.914 0.029 0.000 2.789 111 V HA 0.495 4.615 4.120 0.001 0.000 0.311 111 V C -0.708 175.390 176.094 0.006 0.000 1.073 111 V CA -0.925 61.394 62.300 0.031 0.000 0.921 111 V CB 1.959 33.782 31.823 -0.001 0.000 1.009 111 V HN 0.788 nan 8.190 nan 0.000 0.426 112 S N 2.761 118.475 115.700 0.022 0.000 2.500 112 S HA 0.701 5.172 4.470 0.001 0.000 0.301 112 S C -1.306 173.127 174.600 -0.278 0.000 1.092 112 S CA -0.808 57.339 58.200 -0.088 0.000 1.030 112 S CB 1.532 64.838 63.200 0.178 0.000 1.031 112 S HN 0.965 nan 8.310 nan 0.000 0.483 113 D N 1.095 121.203 120.400 -0.488 0.000 2.649 113 D HA 0.431 5.071 4.640 0.001 0.000 0.249 113 D C -1.412 174.430 176.300 -0.763 0.000 1.112 113 D CA -0.377 53.333 54.000 -0.484 0.000 0.850 113 D CB 0.796 41.425 40.800 -0.285 0.000 1.399 113 D HN 0.381 nan 8.370 nan 0.000 0.503 114 Y N -0.228 119.892 120.300 -0.301 0.000 2.485 114 Y HA 0.413 4.964 4.550 0.001 0.000 0.345 114 Y C 0.262 176.063 175.900 -0.164 0.000 0.998 114 Y CA -1.008 56.966 58.100 -0.210 0.000 1.059 114 Y CB 2.461 40.788 38.460 -0.222 0.000 1.234 114 Y HN 0.384 nan 8.280 nan 0.000 0.461 115 E N 3.711 123.928 120.200 0.028 0.000 2.216 115 E HA 0.413 4.763 4.350 0.001 0.000 0.260 115 E C -1.567 175.043 176.600 0.017 0.000 0.880 115 E CA -0.727 55.669 56.400 -0.008 0.000 0.765 115 E CB 1.193 30.874 29.700 -0.032 0.000 1.174 115 E HN 0.733 nan 8.360 nan 0.000 0.417 116 M N 4.566 124.165 119.600 -0.001 0.000 2.227 116 M HA 0.381 4.861 4.480 0.001 0.000 0.335 116 M C -0.965 175.327 176.300 -0.012 0.000 1.053 116 M CA -0.628 54.669 55.300 -0.004 0.000 0.973 116 M CB 0.959 33.543 32.600 -0.026 0.000 1.623 116 M HN 0.312 nan 8.290 nan 0.000 0.434 117 K N 4.512 124.911 120.400 -0.003 0.000 2.401 117 K HA 0.282 4.602 4.320 0.001 0.000 0.278 117 K C -0.777 175.820 176.600 -0.005 0.000 1.018 117 K CA 0.048 56.333 56.287 -0.003 0.000 0.981 117 K CB 0.561 33.064 32.500 0.004 0.000 0.933 117 K HN 0.671 nan 8.250 nan 0.000 0.477 118 L N 3.432 124.653 121.223 -0.005 0.000 2.416 118 L HA 0.429 4.770 4.340 0.001 0.000 0.262 118 L C 0.224 177.101 176.870 0.012 0.000 1.093 118 L CA -0.795 54.045 54.840 -0.001 0.000 0.801 118 L CB 0.940 42.997 42.059 -0.003 0.000 1.191 118 L HN 0.511 nan 8.230 nan 0.000 0.459 119 M N -0.046 119.568 119.600 0.023 0.000 2.762 119 M HA 0.359 4.840 4.480 0.001 0.000 0.306 119 M C -0.989 175.327 176.300 0.028 0.000 1.223 119 M CA -0.731 54.585 55.300 0.027 0.000 0.896 119 M CB 1.424 34.045 32.600 0.035 0.000 1.684 119 M HN 0.253 nan 8.290 nan 0.000 0.491 120 D N 2.014 122.429 120.400 0.025 0.000 2.428 120 D HA 0.459 5.100 4.640 0.001 0.000 0.221 120 D C -1.575 174.742 176.300 0.027 0.000 1.123 120 D CA -0.020 53.994 54.000 0.023 0.000 0.869 120 D CB 0.378 41.189 40.800 0.018 0.000 1.032 120 D HN 0.446 nan 8.370 nan 0.000 0.506 121 L N 3.017 124.259 121.223 0.031 0.000 2.313 121 L HA 0.339 4.679 4.340 0.001 0.000 0.283 121 L C 0.165 177.050 176.870 0.025 0.000 1.013 121 L CA -0.701 54.159 54.840 0.032 0.000 0.816 121 L CB 1.917 44.001 42.059 0.042 0.000 1.236 121 L HN 0.205 nan 8.230 nan 0.000 0.419 122 D N 3.239 123.653 120.400 0.022 0.000 2.622 122 D HA 0.134 4.775 4.640 0.001 0.000 0.262 122 D C -0.339 175.971 176.300 0.016 0.000 1.189 122 D CA -0.001 54.009 54.000 0.017 0.000 0.985 122 D CB 1.101 41.911 40.800 0.015 0.000 0.994 122 D HN 0.149 nan 8.370 nan 0.000 0.513 123 V N 1.692 121.614 119.914 0.013 0.000 3.003 123 V HA 0.198 4.319 4.120 0.001 0.000 0.305 123 V C 0.103 176.197 176.094 -0.000 0.000 1.078 123 V CA -0.358 61.946 62.300 0.007 0.000 1.083 123 V CB 1.721 33.542 31.823 -0.003 0.000 1.039 123 V HN 0.254 nan 8.190 nan 0.000 0.481 124 E N 2.728 122.926 120.200 -0.004 0.000 2.259 124 E HA 0.331 4.681 4.350 0.001 0.000 0.281 124 E C -0.499 176.087 176.600 -0.023 0.000 1.027 124 E CA -0.075 56.321 56.400 -0.007 0.000 0.838 124 E CB 0.973 30.674 29.700 0.002 0.000 1.066 124 E HN 0.768 nan 8.360 nan 0.000 0.401 125 Q N 2.571 122.358 119.800 -0.022 0.000 2.352 125 Q HA 0.508 4.848 4.340 0.001 0.000 0.260 125 Q C -0.706 175.271 176.000 -0.038 0.000 0.976 125 Q CA 0.224 56.008 55.803 -0.031 0.000 0.881 125 Q CB 0.859 29.582 28.738 -0.024 0.000 1.235 125 Q HN 0.492 nan 8.270 nan 0.000 0.419 126 L N 0.341 121.531 121.223 -0.054 0.000 2.643 126 L HA 0.520 4.860 4.340 0.001 0.000 0.256 126 L C -0.718 176.106 176.870 -0.076 0.000 0.931 126 L CA -0.666 54.139 54.840 -0.058 0.000 0.895 126 L CB 1.976 44.001 42.059 -0.057 0.000 1.430 126 L HN 0.762 nan 8.230 nan 0.000 0.419 127 G N 3.675 112.434 108.800 -0.069 0.000 2.370 127 G HA2 0.493 4.454 3.960 0.001 0.000 0.272 127 G HA3 0.493 4.454 3.960 0.001 0.000 0.272 127 G C -0.381 174.455 174.900 -0.106 0.000 1.208 127 G CA -0.388 44.667 45.100 -0.076 0.000 0.856 127 G HN 0.474 nan 8.290 nan 0.000 0.500 128 I N 3.616 124.105 120.570 -0.134 0.000 2.379 128 I HA 0.128 4.298 4.170 0.001 0.000 0.290 128 I C -1.616 174.440 176.117 -0.102 0.000 1.063 128 I CA -1.473 59.714 61.300 -0.190 0.000 1.351 128 I CB 1.148 38.975 38.000 -0.288 0.000 1.410 128 I HN 0.282 nan 8.210 nan 0.000 0.505 129 P HA 0.103 nan 4.420 nan 0.000 0.266 129 P C -0.701 176.592 177.300 -0.012 0.000 1.195 129 P CA -0.109 62.966 63.100 -0.042 0.000 0.768 129 P CB 0.474 32.150 31.700 -0.039 0.000 0.838 130 E N 2.009 122.199 120.200 -0.018 0.000 2.174 130 E HA 0.248 4.599 4.350 0.001 0.000 0.282 130 E C -0.081 176.486 176.600 -0.055 0.000 0.992 130 E CA -0.481 55.916 56.400 -0.005 0.000 0.803 130 E CB 0.871 30.570 29.700 -0.003 0.000 1.090 130 E HN 0.447 nan 8.360 nan 0.000 0.396 131 Q N 1.686 121.427 119.800 -0.099 0.000 2.565 131 Q HA 0.524 4.864 4.340 0.001 0.000 0.294 131 Q C -1.113 174.705 176.000 -0.304 0.000 1.005 131 Q CA -1.109 54.550 55.803 -0.240 0.000 0.771 131 Q CB 1.429 29.943 28.738 -0.373 0.000 1.486 131 Q HN 0.128 nan 8.270 nan 0.000 0.422 132 E N 0.495 120.521 120.200 -0.291 0.000 2.191 132 E HA 0.421 4.771 4.350 0.001 0.000 0.278 132 E C -1.819 174.608 176.600 -0.289 0.000 0.972 132 E CA -0.329 55.972 56.400 -0.164 0.000 0.804 132 E CB 0.910 30.564 29.700 -0.076 0.000 1.110 132 E HN 0.436 nan 8.360 nan 0.000 0.394 133 Y N 1.117 121.409 120.300 -0.013 0.000 2.420 133 Y HA 0.201 4.751 4.550 0.001 0.000 0.334 133 Y C 1.667 177.561 175.900 -0.010 0.000 1.094 133 Y CA -0.390 57.704 58.100 -0.009 0.000 1.126 133 Y CB 1.868 40.317 38.460 -0.019 0.000 1.217 133 Y HN 0.511 nan 8.280 nan 0.000 0.462 134 S N -0.062 115.726 115.700 0.146 0.000 2.370 134 S HA -0.141 4.330 4.470 0.001 0.000 0.226 134 S C 0.138 174.780 174.600 0.070 0.000 1.033 134 S CA 0.986 59.235 58.200 0.082 0.000 1.011 134 S CB -0.154 63.087 63.200 0.069 0.000 0.852 134 S HN 0.599 nan 8.310 nan 0.000 0.457 135 C N 1.237 120.587 119.300 0.083 0.000 2.535 135 C HA 0.692 5.153 4.460 0.001 0.000 0.319 135 C C -0.532 174.453 174.990 -0.008 0.000 1.171 135 C CA -0.850 58.185 59.018 0.028 0.000 1.394 135 C CB 1.379 29.124 27.740 0.009 0.000 1.990 135 C HN 0.167 nan 8.230 nan 0.000 0.466 136 V N 4.275 124.170 119.914 -0.033 0.000 2.531 136 V HA 0.619 4.740 4.120 0.001 0.000 0.301 136 V C -0.574 175.469 176.094 -0.085 0.000 1.034 136 V CA -0.467 61.782 62.300 -0.085 0.000 0.865 136 V CB 1.749 33.529 31.823 -0.073 0.000 0.995 136 V HN 0.627 nan 8.190 nan 0.000 0.424 137 V N 4.550 124.394 119.914 -0.117 0.000 2.407 137 V HA 0.483 4.603 4.120 0.001 0.000 0.291 137 V C -0.161 175.860 176.094 -0.121 0.000 1.018 137 V CA -0.835 61.409 62.300 -0.092 0.000 0.842 137 V CB 1.728 33.512 31.823 -0.064 0.000 0.996 137 V HN 0.881 nan 8.190 nan 0.000 0.426 138 K N 6.673 127.019 120.400 -0.090 0.000 2.213 138 K HA 0.880 5.200 4.320 0.001 0.000 0.270 138 K C -0.586 175.975 176.600 -0.064 0.000 1.002 138 K CA -0.499 55.729 56.287 -0.099 0.000 0.868 138 K CB 1.176 33.629 32.500 -0.078 0.000 1.093 138 K HN 0.841 nan 8.250 nan 0.000 0.454 139 M N 1.499 121.053 119.600 -0.077 0.000 2.773 139 M HA 0.503 4.983 4.480 0.001 0.000 0.270 139 M C -2.833 173.456 176.300 -0.019 0.000 1.238 139 M CA -2.370 52.913 55.300 -0.029 0.000 0.832 139 M CB 1.927 34.533 32.600 0.009 0.000 1.672 139 M HN 0.196 nan 8.290 nan 0.000 0.480 140 P HA 0.125 nan 4.420 nan 0.000 0.267 140 P C 0.310 177.657 177.300 0.078 0.000 1.205 140 P CA 0.066 63.189 63.100 0.040 0.000 0.765 140 P CB 0.871 32.596 31.700 0.042 0.000 0.828 141 S N 2.437 118.197 115.700 0.100 0.000 2.368 141 S HA -0.122 4.349 4.470 0.001 0.000 0.224 141 S C 2.212 176.925 174.600 0.189 0.000 1.029 141 S CA 1.239 59.556 58.200 0.194 0.000 0.988 141 S CB -1.618 61.745 63.200 0.272 0.000 0.838 141 S HN 0.512 nan 8.310 nan 0.000 0.462 142 G N 1.743 110.609 108.800 0.111 0.000 2.440 142 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 142 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 142 G C 1.411 176.335 174.900 0.039 0.000 1.154 142 G CA 1.180 46.318 45.100 0.063 0.000 0.767 142 G HN 0.570 nan 8.290 nan 0.000 0.552 143 E N 0.082 120.312 120.200 0.050 0.000 2.031 143 E HA -0.126 4.225 4.350 0.001 0.000 0.193 143 E C 2.038 178.644 176.600 0.011 0.000 0.994 143 E CA 0.807 57.222 56.400 0.024 0.000 0.800 143 E CB -0.607 29.118 29.700 0.041 0.000 0.752 143 E HN 0.303 nan 8.360 nan 0.000 0.447 144 F N 0.771 120.660 119.950 -0.100 0.000 2.126 144 F HA -0.170 4.358 4.527 0.001 0.000 0.299 144 F C 2.055 177.769 175.800 -0.143 0.000 1.096 144 F CA 1.768 59.671 58.000 -0.161 0.000 1.255 144 F CB -0.815 38.127 39.000 -0.096 0.000 0.997 144 F HN 0.119 nan 8.300 nan 0.000 0.479 145 A N 0.544 123.288 122.820 -0.127 0.000 1.902 145 A HA -0.195 4.126 4.320 0.001 0.000 0.217 145 A C 2.374 179.813 177.584 -0.243 0.000 1.181 145 A CA 1.740 53.650 52.037 -0.213 0.000 0.623 145 A CB -0.681 18.286 19.000 -0.056 0.000 0.818 145 A HN 0.461 nan 8.150 nan 0.000 0.443 146 R N -0.682 119.717 120.500 -0.168 0.000 2.075 146 R HA -0.031 4.310 4.340 0.001 0.000 0.232 146 R C 2.035 178.211 176.300 -0.207 0.000 1.126 146 R CA 1.500 57.512 56.100 -0.146 0.000 0.963 146 R CB -0.521 29.727 30.300 -0.087 0.000 0.858 146 R HN 0.558 nan 8.270 nan 0.000 0.435 147 I N 0.376 120.775 120.570 -0.285 0.000 2.127 147 I HA -0.375 3.795 4.170 0.001 0.000 0.241 147 I C 2.451 178.332 176.117 -0.394 0.000 1.075 147 I CA 1.279 62.368 61.300 -0.352 0.000 1.334 147 I CB -0.329 37.341 38.000 -0.551 0.000 1.040 147 I HN 0.260 nan 8.210 nan 0.000 0.405 148 C N 0.087 119.055 119.300 -0.553 0.000 2.425 148 C HA -0.150 4.311 4.460 0.001 0.000 0.277 148 C C 2.930 177.697 174.990 -0.372 0.000 1.280 148 C CA 0.761 59.481 59.018 -0.497 0.000 1.744 148 C CB -1.257 26.093 27.740 -0.649 0.000 1.989 148 C HN 0.449 nan 8.230 nan 0.000 0.491 149 R N 1.035 121.330 120.500 -0.341 0.000 2.062 149 R HA -0.117 4.224 4.340 0.001 0.000 0.231 149 R C 1.720 177.802 176.300 -0.364 0.000 1.136 149 R CA 1.901 57.803 56.100 -0.330 0.000 0.948 149 R CB -0.392 29.778 30.300 -0.216 0.000 0.845 149 R HN 0.435 nan 8.270 nan 0.000 0.430 150 D N 0.812 121.096 120.400 -0.193 0.000 2.097 150 D HA -0.161 4.479 4.640 0.001 0.000 0.195 150 D C 1.971 178.213 176.300 -0.096 0.000 0.989 150 D CA 1.071 55.035 54.000 -0.062 0.000 0.827 150 D CB -0.209 40.566 40.800 -0.042 0.000 0.966 150 D HN 0.268 nan 8.370 nan 0.000 0.456 151 L N 0.965 122.102 121.223 -0.144 0.000 2.275 151 L HA -0.100 4.240 4.340 0.001 0.000 0.215 151 L C 2.199 178.994 176.870 -0.125 0.000 1.119 151 L CA 0.967 55.749 54.840 -0.096 0.000 0.790 151 L CB -0.359 41.656 42.059 -0.073 0.000 0.919 151 L HN 0.069 nan 8.230 nan 0.000 0.443 152 S N -2.500 113.048 115.700 -0.253 0.000 2.561 152 S HA -0.114 4.357 4.470 0.001 0.000 0.225 152 S C 1.378 175.830 174.600 -0.247 0.000 0.977 152 S CA 0.273 58.313 58.200 -0.266 0.000 0.926 152 S CB -0.517 62.474 63.200 -0.349 0.000 0.769 152 S HN 0.541 nan 8.310 nan 0.000 0.533 153 H N -0.573 118.460 119.070 -0.062 0.000 2.551 153 H HA 0.362 4.918 4.556 0.001 0.000 0.266 153 H C 1.116 176.423 175.328 -0.035 0.000 0.964 153 H CA 0.483 56.501 56.048 -0.050 0.000 1.180 153 H CB 0.181 29.912 29.762 -0.052 0.000 1.408 153 H HN 0.347 nan 8.280 nan 0.000 0.563 154 I N -0.810 119.792 120.570 0.054 0.000 2.810 154 I HA 0.200 4.370 4.170 0.001 0.000 0.262 154 I C 1.367 177.494 176.117 0.017 0.000 1.131 154 I CA 0.690 62.010 61.300 0.033 0.000 1.453 154 I CB 0.634 38.648 38.000 0.024 0.000 1.161 154 I HN 0.199 nan 8.210 nan 0.000 0.444 155 G N -1.340 107.460 108.800 0.001 0.000 2.645 155 G HA2 0.265 4.226 3.960 0.001 0.000 0.292 155 G HA3 0.265 4.226 3.960 0.001 0.000 0.292 155 G C -0.818 174.075 174.900 -0.011 0.000 1.415 155 G CA -0.301 44.799 45.100 0.001 0.000 0.785 155 G HN -0.123 nan 8.290 nan 0.000 0.483 156 D N -0.232 120.169 120.400 0.002 0.000 2.333 156 D HA 0.310 4.951 4.640 0.001 0.000 0.208 156 D C 1.173 177.487 176.300 0.025 0.000 0.984 156 D CA 1.007 55.010 54.000 0.005 0.000 0.873 156 D CB 0.765 41.575 40.800 0.018 0.000 0.935 156 D HN 0.562 nan 8.370 nan 0.000 0.521 157 A N 0.459 123.297 122.820 0.030 0.000 2.365 157 A HA 0.575 4.896 4.320 0.001 0.000 0.318 157 A C -0.881 176.739 177.584 0.059 0.000 1.091 157 A CA -0.598 51.469 52.037 0.051 0.000 0.763 157 A CB 2.247 21.267 19.000 0.034 0.000 1.248 157 A HN -0.039 nan 8.150 nan 0.000 0.442 158 V N 3.333 123.309 119.914 0.104 0.000 2.459 158 V HA 0.531 4.652 4.120 0.001 0.000 0.295 158 V C -0.624 175.548 176.094 0.130 0.000 1.029 158 V CA -0.423 61.960 62.300 0.139 0.000 0.874 158 V CB 1.672 33.618 31.823 0.205 0.000 0.985 158 V HN 0.708 nan 8.190 nan 0.000 0.438 159 V N 8.455 128.421 119.914 0.088 0.000 2.385 159 V HA 0.418 4.539 4.120 0.001 0.000 0.269 159 V C 0.201 176.333 176.094 0.062 0.000 1.043 159 V CA -0.241 62.084 62.300 0.040 0.000 0.906 159 V CB 0.978 32.803 31.823 0.004 0.000 0.995 159 V HN 0.656 nan 8.190 nan 0.000 0.467 160 I N 4.490 125.096 120.570 0.060 0.000 2.312 160 I HA 0.392 4.563 4.170 0.001 0.000 0.290 160 I C 0.179 176.239 176.117 -0.095 0.000 1.008 160 I CA 0.112 61.373 61.300 -0.065 0.000 1.226 160 I CB 1.296 39.325 38.000 0.048 0.000 1.371 160 I HN 0.551 nan 8.210 nan 0.000 0.468 161 S N 5.065 120.668 115.700 -0.162 0.000 2.501 161 S HA 0.527 4.998 4.470 0.001 0.000 0.301 161 S C -0.732 173.783 174.600 -0.141 0.000 1.096 161 S CA -0.654 57.480 58.200 -0.110 0.000 1.063 161 S CB 2.124 65.275 63.200 -0.081 0.000 1.042 161 S HN 0.709 nan 8.310 nan 0.000 0.494 162 C N 2.286 121.532 119.300 -0.089 0.000 2.626 162 C HA 0.922 5.383 4.460 0.001 0.000 0.310 162 C C 0.127 175.088 174.990 -0.048 0.000 1.191 162 C CA -0.060 58.908 59.018 -0.083 0.000 1.517 162 C CB 0.325 28.022 27.740 -0.071 0.000 2.102 162 C HN 1.110 nan 8.230 nan 0.000 0.479 163 A N 3.765 126.561 122.820 -0.041 0.000 2.475 163 A HA 0.607 4.928 4.320 0.001 0.000 0.281 163 A C 0.763 178.335 177.584 -0.020 0.000 1.263 163 A CA -0.397 51.625 52.037 -0.025 0.000 0.776 163 A CB 0.767 19.754 19.000 -0.022 0.000 1.347 163 A HN 0.893 nan 8.150 nan 0.000 0.443 164 K N -0.675 119.717 120.400 -0.013 0.000 2.097 164 K HA -0.135 4.186 4.320 0.001 0.000 0.206 164 K C -0.121 176.473 176.600 -0.010 0.000 1.049 164 K CA 1.963 58.244 56.287 -0.010 0.000 0.933 164 K CB 0.006 32.502 32.500 -0.007 0.000 0.717 164 K HN 0.633 nan 8.250 nan 0.000 0.442 165 D N -0.643 119.751 120.400 -0.009 0.000 2.431 165 D HA 0.172 4.813 4.640 0.001 0.000 0.213 165 D C 0.023 176.321 176.300 -0.003 0.000 1.130 165 D CA 0.230 54.227 54.000 -0.005 0.000 0.834 165 D CB 1.301 42.099 40.800 -0.002 0.000 0.985 165 D HN 0.312 nan 8.370 nan 0.000 0.504 166 G N 0.118 108.912 108.800 -0.010 0.000 2.691 166 G HA2 0.383 4.343 3.960 0.001 0.000 0.298 166 G HA3 0.383 4.343 3.960 0.001 0.000 0.298 166 G C -1.931 172.946 174.900 -0.038 0.000 1.471 166 G CA -0.465 44.629 45.100 -0.011 0.000 0.912 166 G HN -0.017 nan 8.290 nan 0.000 0.553 167 V N 1.003 120.890 119.914 -0.045 0.000 2.628 167 V HA 0.890 5.011 4.120 0.001 0.000 0.306 167 V C -0.420 175.568 176.094 -0.177 0.000 1.045 167 V CA -0.948 61.262 62.300 -0.150 0.000 0.905 167 V CB 1.727 33.439 31.823 -0.185 0.000 0.997 167 V HN 0.885 nan 8.190 nan 0.000 0.436 168 K N 5.088 125.313 120.400 -0.291 0.000 2.270 168 K HA 0.644 4.965 4.320 0.001 0.000 0.255 168 K C -1.903 174.452 176.600 -0.410 0.000 0.936 168 K CA -0.526 55.643 56.287 -0.195 0.000 0.809 168 K CB 1.521 33.972 32.500 -0.082 0.000 1.131 168 K HN 0.570 nan 8.250 nan 0.000 0.427 169 F N 2.045 122.026 119.950 0.052 0.000 2.477 169 F HA 0.364 4.892 4.527 0.001 0.000 0.335 169 F C -0.015 175.806 175.800 0.034 0.000 1.130 169 F CA -0.609 57.426 58.000 0.057 0.000 0.948 169 F CB 2.088 41.126 39.000 0.064 0.000 1.154 169 F HN 0.497 nan 8.300 nan 0.000 0.439 170 S N 1.894 117.701 115.700 0.180 0.000 2.569 170 S HA 0.994 5.464 4.470 0.001 0.000 0.280 170 S C -1.029 173.622 174.600 0.084 0.000 1.111 170 S CA -0.739 57.527 58.200 0.110 0.000 0.887 170 S CB 2.153 65.391 63.200 0.064 0.000 1.095 170 S HN 1.018 nan 8.310 nan 0.000 0.476 171 A N 1.140 123.995 122.820 0.058 0.000 2.539 171 A HA 0.952 5.272 4.320 0.001 0.000 0.296 171 A C -0.528 177.072 177.584 0.027 0.000 1.073 171 A CA -0.536 51.524 52.037 0.039 0.000 0.700 171 A CB 1.563 20.580 19.000 0.028 0.000 1.296 171 A HN 2.057 nan 8.150 nan 0.000 0.405 172 S N -0.109 115.603 115.700 0.020 0.000 2.536 172 S HA 0.903 5.373 4.470 0.001 0.000 0.271 172 S C -0.154 174.454 174.600 0.013 0.000 1.134 172 S CA -0.007 58.202 58.200 0.016 0.000 0.897 172 S CB 1.408 64.616 63.200 0.013 0.000 1.094 172 S HN 2.257 nan 8.310 nan 0.000 0.473 173 G N 0.939 109.746 108.800 0.012 0.000 2.846 173 G HA2 0.513 4.473 3.960 0.001 0.000 0.299 173 G HA3 0.513 4.473 3.960 0.001 0.000 0.299 173 G C -0.034 174.872 174.900 0.010 0.000 1.242 173 G CA -0.365 44.742 45.100 0.011 0.000 0.800 173 G HN 0.631 nan 8.290 nan 0.000 0.538 174 E N -0.630 119.575 120.200 0.009 0.000 2.106 174 E HA -0.095 4.256 4.350 0.001 0.000 0.192 174 E C 2.442 179.046 176.600 0.006 0.000 0.984 174 E CA 1.789 58.193 56.400 0.007 0.000 0.806 174 E CB -0.188 29.516 29.700 0.007 0.000 0.750 174 E HN 0.416 nan 8.360 nan 0.000 0.458 175 L N -3.042 118.185 121.223 0.008 0.000 2.492 175 L HA 0.400 4.741 4.340 0.001 0.000 0.223 175 L C 1.066 177.940 176.870 0.007 0.000 1.132 175 L CA 1.036 55.880 54.840 0.006 0.000 0.850 175 L CB 0.163 42.225 42.059 0.006 0.000 0.966 175 L HN 0.135 nan 8.230 nan 0.000 0.454 176 G N 0.270 109.075 108.800 0.009 0.000 2.240 176 G HA2 0.037 3.998 3.960 0.001 0.000 0.199 176 G HA3 0.037 3.998 3.960 0.001 0.000 0.199 176 G C -1.348 173.559 174.900 0.012 0.000 1.342 176 G CA -0.260 44.845 45.100 0.009 0.000 1.145 176 G HN 0.820 nan 8.290 nan 0.000 0.477 177 N N -1.094 117.614 118.700 0.013 0.000 2.853 177 N HA 0.760 5.501 4.740 0.001 0.000 0.258 177 N C -0.400 175.122 175.510 0.020 0.000 1.444 177 N CA 0.065 53.125 53.050 0.017 0.000 0.837 177 N CB 1.795 40.292 38.487 0.016 0.000 1.489 177 N HN 1.745 nan 8.380 nan 0.000 0.529 178 G N -0.830 107.985 108.800 0.025 0.000 2.766 178 G HA2 0.541 4.502 3.960 0.001 0.000 0.297 178 G HA3 0.541 4.502 3.960 0.001 0.000 0.297 178 G C -2.022 172.905 174.900 0.044 0.000 1.431 178 G CA -0.923 44.195 45.100 0.030 0.000 1.042 178 G HN 1.062 nan 8.290 nan 0.000 0.542 179 N N -0.147 118.582 118.700 0.049 0.000 2.264 179 N HA 0.706 5.446 4.740 0.001 0.000 0.288 179 N C -1.334 174.225 175.510 0.083 0.000 1.094 179 N CA -0.931 52.162 53.050 0.071 0.000 0.817 179 N CB 2.432 40.953 38.487 0.058 0.000 1.604 179 N HN 0.395 nan 8.380 nan 0.000 0.473 180 I N 0.675 121.326 120.570 0.135 0.000 2.436 180 I HA 0.371 4.542 4.170 0.001 0.000 0.289 180 I C -0.743 175.494 176.117 0.200 0.000 1.010 180 I CA -0.721 60.669 61.300 0.149 0.000 1.098 180 I CB 1.819 39.905 38.000 0.143 0.000 1.266 180 I HN 0.427 nan 8.210 nan 0.000 0.434 181 K N 7.213 127.692 120.400 0.132 0.000 2.323 181 K HA 0.708 5.029 4.320 0.001 0.000 0.259 181 K C -1.264 175.402 176.600 0.111 0.000 0.947 181 K CA -0.532 55.819 56.287 0.107 0.000 0.819 181 K CB 2.236 34.769 32.500 0.055 0.000 1.109 181 K HN 0.450 nan 8.250 nan 0.000 0.429 182 L N 2.156 123.456 121.223 0.127 0.000 2.325 182 L HA 0.370 4.710 4.340 0.001 0.000 0.281 182 L C -0.383 176.527 176.870 0.067 0.000 1.004 182 L CA -0.777 54.130 54.840 0.112 0.000 0.823 182 L CB 2.007 44.169 42.059 0.172 0.000 1.236 182 L HN 0.616 nan 8.230 nan 0.000 0.415 183 S N 1.485 117.214 115.700 0.048 0.000 2.562 183 S HA 0.203 4.674 4.470 0.001 0.000 0.275 183 S C -0.195 174.421 174.600 0.027 0.000 1.281 183 S CA -0.513 57.705 58.200 0.029 0.000 1.045 183 S CB 1.416 64.630 63.200 0.023 0.000 0.962 183 S HN 0.564 nan 8.310 nan 0.000 0.503 184 Q N 1.759 121.569 119.800 0.017 0.000 2.326 184 Q HA 0.013 4.354 4.340 0.001 0.000 0.314 184 Q C -0.466 175.540 176.000 0.011 0.000 1.091 184 Q CA 0.981 56.791 55.803 0.011 0.000 0.974 184 Q CB 0.182 28.922 28.738 0.003 0.000 1.220 184 Q HN 0.526 nan 8.270 nan 0.000 0.398 185 T N 4.242 118.802 114.554 0.009 0.000 2.767 185 T HA 0.592 4.943 4.350 0.001 0.000 0.284 185 T C -0.869 173.834 174.700 0.005 0.000 0.973 185 T CA -0.390 61.716 62.100 0.009 0.000 0.996 185 T CB 0.781 69.655 68.868 0.010 0.000 0.927 185 T HN 0.685 nan 8.240 nan 0.000 0.456 195 V N 1.681 121.603 119.914 0.014 0.000 2.459 195 V HA 0.848 4.968 4.120 0.001 0.000 0.295 195 V C 0.060 176.156 176.094 0.004 0.000 1.029 195 V CA -0.326 61.982 62.300 0.015 0.000 0.874 195 V CB 1.910 33.754 31.823 0.035 0.000 0.985 195 V HN 0.942 nan 8.190 nan 0.000 0.438 196 T N 5.917 120.466 114.554 -0.008 0.000 2.928 196 T HA 0.657 5.007 4.350 0.001 0.000 0.296 196 T C -0.674 174.013 174.700 -0.022 0.000 1.000 196 T CA -0.219 61.873 62.100 -0.015 0.000 0.989 196 T CB 1.039 69.895 68.868 -0.021 0.000 1.005 196 T HN 0.427 nan 8.240 nan 0.000 0.442 197 I N 2.769 123.328 120.570 -0.018 0.000 2.466 197 I HA 0.420 4.590 4.170 0.001 0.000 0.289 197 I C -0.232 175.874 176.117 -0.019 0.000 1.026 197 I CA -0.747 60.539 61.300 -0.022 0.000 1.078 197 I CB 2.230 40.219 38.000 -0.019 0.000 1.249 197 I HN 0.534 nan 8.210 nan 0.000 0.429 198 E N 7.112 127.300 120.200 -0.021 0.000 2.207 198 E HA 0.371 4.722 4.350 0.001 0.000 0.250 198 E C -0.848 175.748 176.600 -0.007 0.000 0.890 198 E CA -0.422 55.971 56.400 -0.012 0.000 0.749 198 E CB 2.367 32.060 29.700 -0.012 0.000 1.193 198 E HN 0.453 nan 8.360 nan 0.000 0.423 199 M N 4.164 123.761 119.600 -0.005 0.000 2.060 199 M HA 0.248 4.728 4.480 0.001 0.000 0.342 199 M C -0.271 176.030 176.300 0.002 0.000 1.031 199 M CA -0.334 54.965 55.300 -0.002 0.000 0.981 199 M CB 0.412 33.007 32.600 -0.008 0.000 1.376 199 M HN 0.322 nan 8.290 nan 0.000 0.397 200 N N 2.679 121.384 118.700 0.009 0.000 2.331 200 N HA -0.034 4.706 4.740 0.001 0.000 0.180 200 N C -0.102 175.412 175.510 0.007 0.000 1.019 200 N CA 0.755 53.810 53.050 0.008 0.000 0.881 200 N CB 0.300 38.794 38.487 0.012 0.000 0.972 200 N HN 0.715 nan 8.380 nan 0.000 0.435 201 E N -0.549 119.657 120.200 0.010 0.000 2.422 201 E HA 0.195 4.545 4.350 0.001 0.000 0.289 201 E C -3.037 173.568 176.600 0.008 0.000 0.985 201 E CA -1.520 54.885 56.400 0.007 0.000 0.812 201 E CB 2.210 31.916 29.700 0.009 0.000 1.226 201 E HN -0.165 nan 8.360 nan 0.000 0.419 202 P HA 0.140 nan 4.420 nan 0.000 0.275 202 P C -0.426 176.876 177.300 0.002 0.000 1.228 202 P CA -0.351 62.748 63.100 -0.003 0.000 0.786 202 P CB 1.165 32.860 31.700 -0.008 0.000 0.927 203 V N -0.158 119.756 119.914 0.000 0.000 2.769 203 V HA 0.644 4.765 4.120 0.001 0.000 0.312 203 V C -0.820 175.269 176.094 -0.008 0.000 1.061 203 V CA -0.917 61.389 62.300 0.009 0.000 0.931 203 V CB 1.878 33.724 31.823 0.037 0.000 1.010 203 V HN 0.592 nan 8.190 nan 0.000 0.433 204 Q N 3.078 122.870 119.800 -0.013 0.000 2.294 204 Q HA 0.732 5.073 4.340 0.001 0.000 0.264 204 Q C -2.090 173.879 176.000 -0.051 0.000 0.992 204 Q CA -0.533 55.252 55.803 -0.030 0.000 0.747 204 Q CB 1.790 30.510 28.738 -0.032 0.000 1.262 204 Q HN 0.946 nan 8.270 nan 0.000 0.452 205 L N 2.114 123.296 121.223 -0.069 0.000 2.388 205 L HA 0.665 5.005 4.340 0.001 0.000 0.264 205 L C -0.663 176.000 176.870 -0.345 0.000 0.998 205 L CA -0.914 53.804 54.840 -0.204 0.000 0.817 205 L CB 2.719 44.714 42.059 -0.108 0.000 1.338 205 L HN 0.514 nan 8.230 nan 0.000 0.414 206 T N 1.560 115.777 114.554 -0.562 0.000 2.779 206 T HA 0.728 5.079 4.350 0.001 0.000 0.280 206 T C -0.922 173.322 174.700 -0.759 0.000 0.987 206 T CA -0.318 61.515 62.100 -0.445 0.000 0.966 206 T CB 0.840 69.578 68.868 -0.216 0.000 0.933 206 T HN 0.127 nan 8.240 nan 0.000 0.442 207 F N 0.867 120.859 119.950 0.069 0.000 2.576 207 F HA 0.658 5.186 4.527 0.001 0.000 0.313 207 F C 0.296 176.139 175.800 0.072 0.000 1.078 207 F CA -1.566 56.479 58.000 0.075 0.000 0.921 207 F CB 1.343 40.404 39.000 0.101 0.000 1.232 207 F HN 0.617 nan 8.300 nan 0.000 0.459 208 A N 2.677 125.665 122.820 0.281 0.000 2.444 208 A HA 0.313 4.634 4.320 0.001 0.000 0.273 208 A C 1.056 178.748 177.584 0.181 0.000 1.136 208 A CA -0.214 51.960 52.037 0.228 0.000 0.799 208 A CB 0.006 19.203 19.000 0.329 0.000 1.081 208 A HN 0.809 nan 8.150 nan 0.000 0.509 209 L N 2.633 123.907 121.223 0.085 0.000 2.127 209 L HA -0.153 4.187 4.340 0.001 0.000 0.211 209 L C 2.506 179.318 176.870 -0.098 0.000 1.089 209 L CA 1.788 56.612 54.840 -0.026 0.000 0.757 209 L CB -1.088 40.932 42.059 -0.065 0.000 0.899 209 L HN 0.932 nan 8.230 nan 0.000 0.434 210 R N -1.675 118.788 120.500 -0.061 0.000 2.091 210 R HA -0.222 4.119 4.340 0.001 0.000 0.238 210 R C 2.322 178.500 176.300 -0.203 0.000 1.136 210 R CA 1.677 57.670 56.100 -0.177 0.000 0.959 210 R CB -0.260 29.934 30.300 -0.176 0.000 0.856 210 R HN 0.306 nan 8.270 nan 0.000 0.437 211 Y N 0.303 120.541 120.300 -0.103 0.000 2.314 211 Y HA -0.110 4.441 4.550 0.001 0.000 0.293 211 Y C 2.095 177.495 175.900 -0.834 0.000 1.129 211 Y CA 0.935 58.896 58.100 -0.232 0.000 1.201 211 Y CB -0.060 38.247 38.460 -0.256 0.000 0.999 211 Y HN 0.027 nan 8.280 nan 0.000 0.541 212 L N -0.259 120.636 121.223 -0.547 0.000 2.083 212 L HA -0.242 4.099 4.340 0.001 0.000 0.209 212 L C 1.664 178.314 176.870 -0.367 0.000 1.083 212 L CA 1.573 56.083 54.840 -0.550 0.000 0.752 212 L CB -0.620 41.298 42.059 -0.234 0.000 0.899 212 L HN 0.290 nan 8.230 nan 0.000 0.433 213 N N -0.618 117.870 118.700 -0.354 0.000 2.289 213 N HA -0.158 4.583 4.740 0.001 0.000 0.184 213 N C 1.663 176.957 175.510 -0.361 0.000 1.016 213 N CA 0.857 53.689 53.050 -0.364 0.000 0.872 213 N CB -0.058 38.175 38.487 -0.422 0.000 0.973 213 N HN 0.138 nan 8.380 nan 0.000 0.433 214 F N 0.100 119.920 119.950 -0.217 0.000 2.146 214 F HA -0.059 4.468 4.527 0.001 0.000 0.298 214 F C 1.645 177.425 175.800 -0.035 0.000 1.096 214 F CA 0.792 58.740 58.000 -0.086 0.000 1.275 214 F CB -0.401 38.597 39.000 -0.003 0.000 1.008 214 F HN 0.010 nan 8.300 nan 0.000 0.480 215 F N 0.388 120.238 119.950 -0.166 0.000 2.216 215 F HA -0.161 4.367 4.527 0.001 0.000 0.300 215 F C 2.749 178.320 175.800 -0.381 0.000 1.085 215 F CA 1.431 59.006 58.000 -0.709 0.000 1.326 215 F CB -2.312 36.354 39.000 -0.556 0.000 1.027 215 F HN 0.036 nan 8.300 nan 0.000 0.497 216 T N -2.540 112.032 114.554 0.031 0.000 3.163 216 T HA -0.070 4.280 4.350 0.001 0.000 0.260 216 T C 1.561 176.219 174.700 -0.069 0.000 1.156 216 T CA 0.358 62.479 62.100 0.036 0.000 1.072 216 T CB -0.267 68.602 68.868 0.001 0.000 0.937 216 T HN 0.029 nan 8.240 nan 0.000 0.528 217 K N 1.428 121.788 120.400 -0.067 0.000 2.442 217 K HA 0.196 4.516 4.320 0.001 0.000 0.198 217 K C 2.075 178.623 176.600 -0.087 0.000 1.044 217 K CA 0.911 57.172 56.287 -0.044 0.000 0.948 217 K CB -0.513 32.008 32.500 0.035 0.000 0.762 217 K HN 0.591 nan 8.250 nan 0.000 0.472 218 A N 0.710 123.392 122.820 -0.229 0.000 2.251 218 A HA 0.009 4.329 4.320 0.001 0.000 0.209 218 A C 1.913 179.203 177.584 -0.489 0.000 1.187 218 A CA 0.584 52.376 52.037 -0.409 0.000 0.823 218 A CB -0.406 18.189 19.000 -0.675 0.000 0.846 218 A HN 0.167 nan 8.150 nan 0.000 0.486 219 T N 1.693 116.076 114.554 -0.286 0.000 2.699 219 T HA -0.111 4.240 4.350 0.001 0.000 0.268 219 T C -0.355 174.334 174.700 -0.019 0.000 1.036 219 T CA 2.022 64.083 62.100 -0.066 0.000 1.147 219 T CB -1.075 67.812 68.868 0.032 0.000 0.862 219 T HN 0.440 nan 8.240 nan 0.000 0.446 220 P HA 0.062 nan 4.420 nan 0.000 0.225 220 P C 1.261 178.563 177.300 0.003 0.000 1.148 220 P CA 0.695 63.789 63.100 -0.010 0.000 0.779 220 P CB -0.242 31.448 31.700 -0.016 0.000 0.780 221 L N -2.323 118.895 121.223 -0.008 0.000 2.291 221 L HA 0.032 4.373 4.340 0.001 0.000 0.214 221 L C 1.005 177.917 176.870 0.070 0.000 1.120 221 L CA 0.688 55.542 54.840 0.023 0.000 0.799 221 L CB -0.080 41.990 42.059 0.017 0.000 0.925 221 L HN -0.032 nan 8.230 nan 0.000 0.446 222 S N -2.051 113.716 115.700 0.112 0.000 2.535 222 S HA 0.172 4.643 4.470 0.001 0.000 0.272 222 S C 0.597 175.276 174.600 0.132 0.000 1.149 222 S CA -0.232 58.048 58.200 0.134 0.000 0.888 222 S CB 1.579 64.896 63.200 0.194 0.000 1.110 222 S HN 0.124 nan 8.310 nan 0.000 0.463 223 S N 2.232 117.982 115.700 0.082 0.000 2.561 223 S HA 0.194 4.665 4.470 0.001 0.000 0.225 223 S C 0.632 175.270 174.600 0.063 0.000 0.977 223 S CA 0.365 58.606 58.200 0.068 0.000 0.926 223 S CB -0.151 63.073 63.200 0.041 0.000 0.769 223 S HN 0.610 nan 8.310 nan 0.000 0.533 224 T N 1.040 115.629 114.554 0.058 0.000 2.887 224 T HA 0.696 5.046 4.350 0.001 0.000 0.288 224 T C -1.367 173.303 174.700 -0.049 0.000 1.021 224 T CA -0.496 61.607 62.100 0.005 0.000 1.000 224 T CB 1.949 70.806 68.868 -0.019 0.000 1.034 224 T HN 0.126 nan 8.240 nan 0.000 0.467 225 V N 2.073 121.884 119.914 -0.171 0.000 3.007 225 V HA 0.802 4.923 4.120 0.001 0.000 0.311 225 V C -1.180 174.686 176.094 -0.380 0.000 1.120 225 V CA -0.343 61.697 62.300 -0.434 0.000 0.980 225 V CB 2.671 34.155 31.823 -0.564 0.000 1.033 225 V HN 0.980 nan 8.190 nan 0.000 0.429 226 T N 6.781 121.067 114.554 -0.446 0.000 2.879 226 T HA 0.586 4.937 4.350 0.001 0.000 0.290 226 T C -0.860 173.584 174.700 -0.426 0.000 0.993 226 T CA -0.278 61.607 62.100 -0.359 0.000 0.975 226 T CB 1.064 69.766 68.868 -0.277 0.000 0.981 226 T HN 0.539 nan 8.240 nan 0.000 0.439 227 L N 2.701 123.692 121.223 -0.386 0.000 2.280 227 L HA 0.612 4.953 4.340 0.001 0.000 0.287 227 L C 0.044 176.716 176.870 -0.330 0.000 1.023 227 L CA -0.719 53.896 54.840 -0.375 0.000 0.819 227 L CB 1.299 43.166 42.059 -0.321 0.000 1.212 227 L HN 0.552 nan 8.230 nan 0.000 0.420 228 S N 5.784 121.218 115.700 -0.443 0.000 2.478 228 S HA 0.824 5.295 4.470 0.001 0.000 0.312 228 S C -0.326 173.968 174.600 -0.509 0.000 1.094 228 S CA -0.789 57.065 58.200 -0.578 0.000 1.081 228 S CB 1.633 64.180 63.200 -1.087 0.000 1.007 228 S HN 0.654 nan 8.310 nan 0.000 0.475 229 M N 0.560 120.060 119.600 -0.166 0.000 2.470 229 M HA 0.768 5.249 4.480 0.001 0.000 0.285 229 M C -1.357 175.095 176.300 0.254 0.000 1.213 229 M CA -0.612 54.745 55.300 0.094 0.000 0.901 229 M CB 2.123 34.791 32.600 0.114 0.000 1.718 229 M HN 0.390 nan 8.290 nan 0.000 0.469 230 S N 0.824 116.702 115.700 0.297 0.000 2.618 230 S HA 0.851 5.322 4.470 0.001 0.000 0.277 230 S C -0.604 174.091 174.600 0.158 0.000 1.138 230 S CA -0.692 57.625 58.200 0.195 0.000 0.844 230 S CB 2.079 65.368 63.200 0.148 0.000 1.127 230 S HN 0.983 nan 8.310 nan 0.000 0.474 231 A N 1.179 124.055 122.820 0.094 0.000 2.531 231 A HA 0.422 4.742 4.320 0.001 0.000 0.236 231 A C 0.320 177.946 177.584 0.070 0.000 1.062 231 A CA 0.351 52.427 52.037 0.064 0.000 0.760 231 A CB -0.470 18.549 19.000 0.032 0.000 0.995 231 A HN 0.919 nan 8.150 nan 0.000 0.501 232 D N -1.858 118.580 120.400 0.063 0.000 3.077 232 D HA -0.168 4.472 4.640 0.001 0.000 0.212 232 D C 0.009 176.360 176.300 0.084 0.000 1.125 232 D CA 1.609 55.643 54.000 0.056 0.000 0.970 232 D CB -2.325 38.495 40.800 0.033 0.000 1.110 232 D HN 1.364 nan 8.370 nan 0.000 0.419 233 V N -4.796 115.201 119.914 0.139 0.000 3.114 233 V HA 0.803 4.924 4.120 0.001 0.000 0.308 233 V C -2.685 173.565 176.094 0.260 0.000 1.168 233 V CA -2.020 60.384 62.300 0.172 0.000 1.015 233 V CB 2.303 34.224 31.823 0.164 0.000 1.050 233 V HN -0.309 nan 8.190 nan 0.000 0.433 234 P HA 0.272 nan 4.420 nan 0.000 0.268 234 P C -0.491 176.940 177.300 0.219 0.000 1.208 234 P CA -0.133 63.136 63.100 0.281 0.000 0.777 234 P CB 0.360 32.223 31.700 0.272 0.000 0.875 235 L N 3.610 124.835 121.223 0.004 0.000 2.426 235 L HA 0.321 4.662 4.340 0.001 0.000 0.271 235 L C -0.543 176.175 176.870 -0.253 0.000 1.169 235 L CA -0.084 54.592 54.840 -0.273 0.000 0.836 235 L CB 0.732 42.262 42.059 -0.880 0.000 1.112 235 L HN 0.121 nan 8.230 nan 0.000 0.465 236 V N 6.145 125.816 119.914 -0.405 0.000 2.459 236 V HA 0.590 4.710 4.120 0.001 0.000 0.295 236 V C -0.907 174.902 176.094 -0.475 0.000 1.029 236 V CA -0.480 61.467 62.300 -0.590 0.000 0.874 236 V CB 2.034 33.379 31.823 -0.797 0.000 0.985 236 V HN 0.576 nan 8.190 nan 0.000 0.438 237 V N 6.751 126.431 119.914 -0.390 0.000 2.350 237 V HA 0.513 4.633 4.120 0.001 0.000 0.285 237 V C -0.190 175.731 176.094 -0.289 0.000 1.014 237 V CA -0.483 61.639 62.300 -0.297 0.000 0.831 237 V CB 1.417 33.233 31.823 -0.012 0.000 1.000 237 V HN 0.951 nan 8.190 nan 0.000 0.433 238 E N 4.222 124.158 120.200 -0.440 0.000 2.176 238 E HA 0.521 4.871 4.350 0.001 0.000 0.267 238 E C -1.849 174.485 176.600 -0.444 0.000 0.893 238 E CA -0.646 55.551 56.400 -0.338 0.000 0.761 238 E CB 1.471 30.970 29.700 -0.336 0.000 1.133 238 E HN 0.626 nan 8.360 nan 0.000 0.409 239 Y N 2.906 123.196 120.300 -0.016 0.000 2.328 239 Y HA 0.309 4.860 4.550 0.001 0.000 0.337 239 Y C 0.150 176.066 175.900 0.026 0.000 0.966 239 Y CA -0.886 57.225 58.100 0.018 0.000 1.136 239 Y CB 1.443 39.948 38.460 0.075 0.000 1.170 239 Y HN 0.266 nan 8.280 nan 0.000 0.470 240 K N 4.255 124.732 120.400 0.128 0.000 2.322 240 K HA 0.372 4.693 4.320 0.001 0.000 0.283 240 K C -0.675 175.981 176.600 0.093 0.000 1.042 240 K CA -0.109 56.237 56.287 0.098 0.000 0.958 240 K CB 0.796 33.323 32.500 0.045 0.000 0.984 240 K HN 0.608 nan 8.250 nan 0.000 0.473 241 I N 3.302 123.910 120.570 0.064 0.000 2.313 241 I HA 0.138 4.308 4.170 0.001 0.000 0.286 241 I C 0.251 176.365 176.117 -0.005 0.000 1.091 241 I CA -0.549 60.763 61.300 0.020 0.000 1.216 241 I CB 1.038 39.032 38.000 -0.011 0.000 1.434 241 I HN 0.607 nan 8.210 nan 0.000 0.487 242 A N 4.478 127.298 122.820 -0.000 0.000 2.488 242 A HA 0.164 4.485 4.320 0.001 0.000 0.249 242 A C 0.683 178.252 177.584 -0.024 0.000 1.083 242 A CA 0.018 52.053 52.037 -0.004 0.000 0.768 242 A CB -0.025 18.975 19.000 0.001 0.000 1.017 242 A HN 0.841 nan 8.150 nan 0.000 0.496 243 D N -0.099 120.287 120.400 -0.023 0.000 2.945 243 D HA -0.202 4.439 4.640 0.001 0.000 0.225 243 D C 0.192 176.453 176.300 -0.066 0.000 1.158 243 D CA 1.911 55.891 54.000 -0.035 0.000 0.805 243 D CB -1.245 39.534 40.800 -0.035 0.000 1.098 243 D HN 0.760 nan 8.370 nan 0.000 0.426 244 M N -2.559 116.999 119.600 -0.070 0.000 1.744 244 M HA 0.338 4.819 4.480 0.001 0.000 0.255 244 M C 0.929 177.172 176.300 -0.095 0.000 1.044 244 M CA 1.151 56.382 55.300 -0.116 0.000 1.003 244 M CB 1.109 33.590 32.600 -0.198 0.000 1.880 244 M HN 0.146 nan 8.290 nan 0.000 0.673 245 G N -0.175 108.583 108.800 -0.069 0.000 2.563 245 G HA2 0.272 4.233 3.960 0.001 0.000 0.068 245 G HA3 0.272 4.233 3.960 0.001 0.000 0.068 245 G C -1.440 173.458 174.900 -0.004 0.000 1.001 245 G CA -0.085 44.961 45.100 -0.091 0.000 1.188 245 G HN 0.767 nan 8.290 nan 0.000 0.512 246 H N -1.340 117.712 119.070 -0.029 0.000 2.969 246 H HA 0.592 5.148 4.556 0.001 0.000 0.304 246 H C -2.256 173.042 175.328 -0.050 0.000 1.400 246 H CA -0.853 55.180 56.048 -0.025 0.000 1.182 246 H CB 1.156 30.896 29.762 -0.037 0.000 1.865 246 H HN 0.693 nan 8.280 nan 0.000 0.512 247 L N 2.066 123.391 121.223 0.169 0.000 2.404 247 L HA 0.431 4.772 4.340 0.001 0.000 0.272 247 L C -0.912 175.942 176.870 -0.026 0.000 0.980 247 L CA -0.553 54.288 54.840 0.003 0.000 0.836 247 L CB 1.764 43.780 42.059 -0.072 0.000 1.238 247 L HN 0.523 nan 8.230 nan 0.000 0.408 248 K N 3.757 124.073 120.400 -0.140 0.000 2.244 248 K HA 0.483 4.803 4.320 0.001 0.000 0.260 248 K C -1.603 174.689 176.600 -0.513 0.000 0.951 248 K CA -0.559 55.557 56.287 -0.284 0.000 0.826 248 K CB 1.899 34.246 32.500 -0.254 0.000 1.108 248 K HN 0.281 nan 8.250 nan 0.000 0.433 249 Y N 1.720 121.753 120.300 -0.444 0.000 2.341 249 Y HA 0.282 4.832 4.550 0.001 0.000 0.337 249 Y C -0.482 175.020 175.900 -0.663 0.000 1.014 249 Y CA -0.687 56.993 58.100 -0.699 0.000 1.111 249 Y CB 0.914 38.421 38.460 -1.588 0.000 1.194 249 Y HN 0.423 nan 8.280 nan 0.000 0.462 250 Y N 3.448 123.636 120.300 -0.187 0.000 2.341 250 Y HA 0.533 5.084 4.550 0.001 0.000 0.337 250 Y C -0.706 175.244 175.900 0.083 0.000 1.014 250 Y CA -1.016 57.053 58.100 -0.052 0.000 1.111 250 Y CB 1.519 39.958 38.460 -0.036 0.000 1.194 250 Y HN 0.420 nan 8.280 nan 0.000 0.462 251 L N 3.367 124.726 121.223 0.227 0.000 2.372 251 L HA 0.778 5.118 4.340 0.001 0.000 0.274 251 L C -0.248 176.745 176.870 0.205 0.000 0.988 251 L CA -0.748 54.222 54.840 0.216 0.000 0.833 251 L CB 0.979 43.169 42.059 0.219 0.000 1.236 251 L HN 0.731 nan 8.230 nan 0.000 0.410 252 A N 6.956 129.881 122.820 0.175 0.000 2.520 252 A HA 0.495 4.815 4.320 0.001 0.000 0.235 252 A C -2.265 175.512 177.584 0.322 0.000 1.065 252 A CA -0.671 51.488 52.037 0.204 0.000 0.764 252 A CB -0.864 18.199 19.000 0.104 0.000 1.002 252 A HN 0.609 nan 8.150 nan 0.000 0.502 253 P HA 0.121 nan 4.420 nan 0.000 0.269 253 P C -0.580 176.738 177.300 0.030 0.000 1.209 253 P CA -0.102 63.047 63.100 0.082 0.000 0.776 253 P CB 0.421 32.097 31.700 -0.039 0.000 0.876 254 K N 3.019 123.393 120.400 -0.043 0.000 2.258 254 K HA 0.407 4.728 4.320 0.001 0.000 0.284 254 K C -0.461 176.123 176.600 -0.025 0.000 1.051 254 K CA -0.333 55.956 56.287 0.003 0.000 0.923 254 K CB 0.024 32.534 32.500 0.016 0.000 1.046 254 K HN 0.352 nan 8.250 nan 0.000 0.474 255 I N 0.000 120.572 120.570 0.004 0.000 2.984 255 I HA 0.000 4.171 4.170 0.001 0.000 0.288 255 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 255 I CB 0.000 38.003 38.000 0.005 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494