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 3hu6_1_A DATA FIRST_RESID 27 DATA SEQUENCE SKVVKFSYMW TINNFSFCRE EMGEVIKSST FSSXXXXKLK WCLRVNPKGL DATA SEQUENCE DXXSKDYLSL YLLLVSCPKX EVRAKFKFSI LNAKGEETKA MESQRAYRFV DATA SEQUENCE QGKDWGFKKF IRRGFLLDEA NGLLPDDKLT LFCEVSVVQD SXXXXXQXTM DATA SEQUENCE NMVKVPECRL ADELGGLWEN SRFTDCCLCV AGQEFQAHKA ILAARSPVFS DATA SEQUENCE AMFEHXXXXX XKNRVEINDV EPEVFKEMMC FIYTGKAPNL DKMADDLLAA DATA SEQUENCE ADKYALERLK VMCEDALCSN LSVENAAEIL ILADLHSADQ LKTQAVDFIN DATA SEQUENCE YHA 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.609 174.600 0.016 0.000 1.055 27 S CA 0.000 58.207 58.200 0.012 0.000 1.107 27 S CB 0.000 63.204 63.200 0.007 0.000 0.593 28 K N 3.758 124.171 120.400 0.022 0.000 2.471 28 K HA 0.756 5.070 4.320 -0.011 0.000 0.252 28 K C -1.731 174.890 176.600 0.035 0.000 0.938 28 K CA -0.665 55.638 56.287 0.027 0.000 0.796 28 K CB 1.771 34.289 32.500 0.029 0.000 1.161 28 K HN 0.436 nan 8.250 nan 0.000 0.425 29 V N 4.392 124.328 119.914 0.036 0.000 2.443 29 V HA 0.309 4.422 4.120 -0.011 0.000 0.293 29 V C -0.662 175.467 176.094 0.059 0.000 1.021 29 V CA -0.955 61.371 62.300 0.042 0.000 0.848 29 V CB 1.690 33.527 31.823 0.023 0.000 0.998 29 V HN 0.506 nan 8.190 nan 0.000 0.424 30 V N 5.688 125.658 119.914 0.094 0.000 2.333 30 V HA 0.385 4.498 4.120 -0.011 0.000 0.274 30 V C 0.174 176.388 176.094 0.199 0.000 1.028 30 V CA -0.699 61.684 62.300 0.138 0.000 0.851 30 V CB 1.179 33.092 31.823 0.150 0.000 1.000 30 V HN 0.780 nan 8.190 nan 0.000 0.456 31 K N 6.028 126.517 120.400 0.148 0.000 2.240 31 K HA 0.695 5.008 4.320 -0.011 0.000 0.271 31 K C -0.835 175.878 176.600 0.189 0.000 1.018 31 K CA -0.262 56.071 56.287 0.077 0.000 0.874 31 K CB 1.433 33.934 32.500 0.002 0.000 1.098 31 K HN 0.611 nan 8.250 nan 0.000 0.458 32 F N -0.954 118.963 119.950 -0.056 0.000 2.692 32 F HA 0.715 5.235 4.527 -0.011 0.000 0.320 32 F C -0.504 175.250 175.800 -0.076 0.000 1.123 32 F CA -1.125 56.860 58.000 -0.024 0.000 0.961 32 F CB 1.249 40.258 39.000 0.015 0.000 1.383 32 F HN 0.442 nan 8.300 nan 0.000 0.483 33 S N -0.003 115.731 115.700 0.057 0.000 2.625 33 S HA 0.750 5.213 4.470 -0.011 0.000 0.271 33 S C -2.307 172.273 174.600 -0.034 0.000 1.161 33 S CA -0.701 57.403 58.200 -0.160 0.000 0.820 33 S CB 2.158 65.257 63.200 -0.168 0.000 1.137 33 S HN 1.261 nan 8.310 nan 0.000 0.470 34 Y N 0.603 120.655 120.300 -0.414 0.000 2.433 34 Y HA 0.658 5.201 4.550 -0.011 0.000 0.337 34 Y C -1.353 174.500 175.900 -0.079 0.000 1.026 34 Y CA -1.045 56.790 58.100 -0.441 0.000 1.037 34 Y CB 1.975 39.600 38.460 -1.391 0.000 1.245 34 Y HN 0.883 nan 8.280 nan 0.000 0.443 35 M N 5.318 124.672 119.600 -0.411 0.000 2.205 35 M HA 0.224 4.697 4.480 -0.011 0.000 0.344 35 M C -1.659 174.345 176.300 -0.494 0.000 1.085 35 M CA -0.438 54.732 55.300 -0.216 0.000 1.001 35 M CB 1.269 33.819 32.600 -0.083 0.000 1.626 35 M HN 0.742 nan 8.290 nan 0.000 0.442 36 W N 3.583 124.648 121.300 -0.392 0.000 2.600 36 W HA 0.540 5.194 4.660 -0.011 0.000 0.325 36 W C -1.278 175.178 176.519 -0.105 0.000 1.034 36 W CA -0.548 56.630 57.345 -0.279 0.000 1.226 36 W CB 1.646 31.042 29.460 -0.107 0.000 1.379 36 W HN 0.474 nan 8.180 nan 0.000 0.466 37 T N 6.946 121.436 114.554 -0.107 0.000 2.812 37 T HA 0.561 4.904 4.350 -0.011 0.000 0.282 37 T C -0.409 174.071 174.700 -0.367 0.000 0.990 37 T CA -0.530 61.441 62.100 -0.214 0.000 0.960 37 T CB 1.083 69.898 68.868 -0.088 0.000 0.948 37 T HN 0.229 nan 8.240 nan 0.000 0.438 38 I N 3.726 124.051 120.570 -0.409 0.000 2.339 38 I HA 0.290 4.454 4.170 -0.011 0.000 0.290 38 I C 0.101 176.161 176.117 -0.095 0.000 0.994 38 I CA -0.966 60.139 61.300 -0.325 0.000 1.191 38 I CB 0.967 38.753 38.000 -0.357 0.000 1.343 38 I HN 0.510 nan 8.210 nan 0.000 0.458 39 N N 6.197 124.877 118.700 -0.032 0.000 2.530 39 N HA 0.118 4.851 4.740 -0.011 0.000 0.277 39 N C -0.100 175.471 175.510 0.102 0.000 1.168 39 N CA -0.187 52.881 53.050 0.029 0.000 0.979 39 N CB 0.499 38.998 38.487 0.020 0.000 1.141 39 N HN 0.503 nan 8.380 nan 0.000 0.459 40 N N 1.123 119.914 118.700 0.150 0.000 2.666 40 N HA -0.241 4.493 4.740 -0.011 0.000 0.274 40 N C 0.579 176.259 175.510 0.283 0.000 1.043 40 N CA 0.246 53.469 53.050 0.289 0.000 0.782 40 N CB -0.823 37.855 38.487 0.318 0.000 0.912 40 N HN 0.516 nan 8.380 nan 0.000 0.556 41 F N 2.371 122.350 119.950 0.048 0.000 2.046 41 F HA -0.251 4.269 4.527 -0.011 0.000 0.297 41 F C 2.528 178.317 175.800 -0.018 0.000 1.123 41 F CA 2.214 60.210 58.000 -0.006 0.000 1.199 41 F CB -0.729 38.246 39.000 -0.041 0.000 0.972 41 F HN 0.404 nan 8.300 nan 0.000 0.474 42 S N -0.758 114.842 115.700 -0.166 0.000 2.520 42 S HA -0.231 4.233 4.470 -0.011 0.000 0.249 42 S C 1.417 175.746 174.600 -0.450 0.000 0.983 42 S CA 1.013 58.972 58.200 -0.403 0.000 0.958 42 S CB -1.420 61.557 63.200 -0.372 0.000 0.750 42 S HN 0.314 nan 8.310 nan 0.000 0.527 43 F N 0.947 120.808 119.950 -0.147 0.000 2.641 43 F HA 0.406 4.926 4.527 -0.011 0.000 0.302 43 F C 0.757 176.490 175.800 -0.113 0.000 1.098 43 F CA -1.509 56.429 58.000 -0.102 0.000 1.318 43 F CB -0.234 38.735 39.000 -0.052 0.000 1.035 43 F HN 0.174 nan 8.300 nan 0.000 0.551 44 C N 0.880 120.154 119.300 -0.044 0.000 2.499 44 C HA 0.268 4.721 4.460 -0.011 0.000 0.386 44 C C 1.434 176.397 174.990 -0.046 0.000 1.293 44 C CA -0.745 58.243 59.018 -0.050 0.000 1.884 44 C CB -0.189 27.473 27.740 -0.130 0.000 2.509 44 C HN 0.286 nan 8.230 nan 0.000 0.566 45 R N 2.026 122.525 120.500 -0.002 0.000 4.624 45 R HA 0.174 4.507 4.340 -0.011 0.000 0.214 45 R C -0.254 176.045 176.300 -0.001 0.000 2.026 45 R CA 0.285 56.386 56.100 0.000 0.000 1.676 45 R CB -0.603 29.706 30.300 0.015 0.000 1.291 45 R HN 0.625 nan 8.270 nan 0.000 0.739 46 E N 0.342 120.532 120.200 -0.016 0.000 2.179 46 E HA 0.243 4.586 4.350 -0.011 0.000 0.275 46 E C -0.229 176.370 176.600 -0.002 0.000 0.945 46 E CA -0.355 56.047 56.400 0.003 0.000 0.792 46 E CB 1.280 30.990 29.700 0.017 0.000 1.125 46 E HN 0.179 nan 8.360 nan 0.000 0.397 47 E N 1.352 121.561 120.200 0.014 0.000 2.568 47 E HA 0.340 4.683 4.350 -0.011 0.000 0.242 47 E C -0.257 176.362 176.600 0.032 0.000 0.945 47 E CA -1.195 55.214 56.400 0.015 0.000 0.918 47 E CB 0.895 30.602 29.700 0.013 0.000 1.386 47 E HN 0.394 nan 8.360 nan 0.000 0.426 48 M N 1.193 120.813 119.600 0.034 0.000 2.435 48 M HA 0.140 4.613 4.480 -0.011 0.000 0.338 48 M C 0.268 176.597 176.300 0.048 0.000 1.628 48 M CA 1.133 56.462 55.300 0.049 0.000 1.215 48 M CB -0.771 31.857 32.600 0.046 0.000 1.905 48 M HN 0.793 nan 8.290 nan 0.000 0.457 49 G N 3.384 112.220 108.800 0.060 0.000 2.284 49 G HA2 -0.170 3.783 3.960 -0.011 0.000 0.201 49 G HA3 -0.170 3.783 3.960 -0.011 0.000 0.201 49 G C -0.255 174.675 174.900 0.051 0.000 0.998 49 G CA -0.386 44.745 45.100 0.051 0.000 0.651 49 G HN 0.641 nan 8.290 nan 0.000 0.489 50 E N 0.405 120.637 120.200 0.054 0.000 2.354 50 E HA 0.473 4.816 4.350 -0.011 0.000 0.269 50 E C -0.316 176.332 176.600 0.081 0.000 1.036 50 E CA -0.010 56.424 56.400 0.056 0.000 0.876 50 E CB 2.620 32.350 29.700 0.050 0.000 1.009 50 E HN 0.376 nan 8.360 nan 0.000 0.416 51 V N 4.871 124.834 119.914 0.081 0.000 2.628 51 V HA 0.537 4.651 4.120 -0.011 0.000 0.306 51 V C -0.833 175.340 176.094 0.132 0.000 1.045 51 V CA -0.644 61.721 62.300 0.110 0.000 0.905 51 V CB 1.247 33.119 31.823 0.081 0.000 0.997 51 V HN 0.584 nan 8.190 nan 0.000 0.436 52 I N 3.647 124.335 120.570 0.196 0.000 2.466 52 I HA 0.583 4.746 4.170 -0.011 0.000 0.279 52 I C -0.124 176.199 176.117 0.342 0.000 1.033 52 I CA -0.745 60.705 61.300 0.250 0.000 1.123 52 I CB 1.241 39.401 38.000 0.266 0.000 1.237 52 I HN 0.447 nan 8.210 nan 0.000 0.460 53 K N 3.313 123.846 120.400 0.222 0.000 2.118 53 K HA 0.468 4.781 4.320 -0.011 0.000 0.240 53 K C 0.532 177.217 176.600 0.142 0.000 1.035 53 K CA -0.358 56.002 56.287 0.121 0.000 0.899 53 K CB 1.139 33.665 32.500 0.044 0.000 1.085 53 K HN 0.848 nan 8.250 nan 0.000 0.498 54 S N -0.696 114.890 115.700 -0.190 0.000 2.798 54 S HA 0.378 4.841 4.470 -0.011 0.000 0.312 54 S C -0.264 174.289 174.600 -0.079 0.000 1.122 54 S CA -0.915 57.112 58.200 -0.287 0.000 0.949 54 S CB 1.340 63.676 63.200 -1.439 0.000 1.235 54 S HN 0.419 nan 8.310 nan 0.000 0.552 55 S N 1.650 117.373 115.700 0.038 0.000 2.579 55 S HA 0.400 4.863 4.470 -0.011 0.000 0.275 55 S C 0.382 174.923 174.600 -0.099 0.000 1.345 55 S CA -0.255 57.969 58.200 0.040 0.000 1.031 55 S CB 0.297 63.592 63.200 0.157 0.000 0.892 55 S HN 0.954 nan 8.310 nan 0.000 0.529 56 T N 0.829 115.307 114.554 -0.126 0.000 2.856 56 T HA 0.596 4.940 4.350 -0.011 0.000 0.292 56 T C -0.339 174.229 174.700 -0.219 0.000 0.980 56 T CA -0.758 61.204 62.100 -0.230 0.000 1.091 56 T CB -0.235 68.507 68.868 -0.211 0.000 0.936 56 T HN 0.430 nan 8.240 nan 0.000 0.503 57 F N 0.440 120.191 119.950 -0.331 0.000 2.594 57 F HA 0.900 5.420 4.527 -0.012 0.000 0.335 57 F C 0.030 175.819 175.800 -0.018 0.000 1.058 57 F CA -1.424 56.413 58.000 -0.271 0.000 0.981 57 F CB 1.412 40.098 39.000 -0.523 0.000 1.289 57 F HN 0.746 nan 8.300 nan 0.000 0.490 58 S N -0.221 115.601 115.700 0.202 0.000 2.732 58 S HA 0.598 5.061 4.470 -0.011 0.000 0.293 58 S C -0.575 173.936 174.600 -0.148 0.000 1.159 58 S CA -0.394 57.846 58.200 0.067 0.000 0.847 58 S CB 1.397 64.692 63.200 0.159 0.000 1.169 58 S HN 1.071 nan 8.310 nan 0.000 0.501 65 L N 0.022 121.161 121.223 -0.140 0.000 2.399 65 L HA 0.729 5.062 4.340 -0.011 0.000 0.266 65 L C 0.208 176.883 176.870 -0.324 0.000 1.114 65 L CA -1.121 53.569 54.840 -0.251 0.000 0.804 65 L CB 0.749 42.604 42.059 -0.340 0.000 1.146 65 L HN -0.075 nan 8.230 nan 0.000 0.451 66 K N 1.419 121.564 120.400 -0.425 0.000 2.213 66 K HA 0.411 4.724 4.320 -0.011 0.000 0.270 66 K C -1.166 175.040 176.600 -0.657 0.000 1.002 66 K CA -0.123 55.918 56.287 -0.410 0.000 0.868 66 K CB 1.452 33.785 32.500 -0.279 0.000 1.093 66 K HN 0.616 nan 8.250 nan 0.000 0.454 67 W N 1.522 122.473 121.300 -0.582 0.000 3.052 67 W HA 0.564 5.217 4.660 -0.012 0.000 0.366 67 W C 0.229 176.217 176.519 -0.885 0.000 1.438 67 W CA -0.213 56.675 57.345 -0.762 0.000 1.266 67 W CB 0.839 29.665 29.460 -1.057 0.000 1.720 67 W HN 0.655 nan 8.180 nan 0.000 0.657 68 C N -0.201 118.827 119.300 -0.453 0.000 3.038 68 C HA 0.550 5.003 4.460 -0.011 0.000 0.371 68 C C -1.451 173.560 174.990 0.035 0.000 1.115 68 C CA -1.328 57.556 59.018 -0.224 0.000 1.091 68 C CB -0.491 27.133 27.740 -0.194 0.000 1.426 68 C HN 0.669 nan 8.230 nan 0.000 0.542 69 L N 2.654 123.900 121.223 0.039 0.000 2.375 69 L HA 0.788 5.121 4.340 -0.011 0.000 0.268 69 L C 0.545 177.350 176.870 -0.108 0.000 1.058 69 L CA -0.607 54.234 54.840 0.001 0.000 0.803 69 L CB 1.078 43.095 42.059 -0.070 0.000 1.212 69 L HN 0.763 nan 8.230 nan 0.000 0.451 70 R N 0.612 121.133 120.500 0.034 0.000 2.686 70 R HA 0.792 5.125 4.340 -0.011 0.000 0.283 70 R C -1.689 174.740 176.300 0.214 0.000 0.978 70 R CA -0.753 55.425 56.100 0.131 0.000 0.897 70 R CB 2.874 33.269 30.300 0.158 0.000 1.192 70 R HN 0.350 nan 8.270 nan 0.000 0.457 71 V N 2.265 122.361 119.914 0.304 0.000 2.891 71 V HA 0.373 4.487 4.120 -0.011 0.000 0.304 71 V C -1.617 174.635 176.094 0.262 0.000 1.171 71 V CA -0.692 61.778 62.300 0.284 0.000 0.943 71 V CB 2.437 34.486 31.823 0.377 0.000 1.037 71 V HN 0.832 nan 8.190 nan 0.000 0.427 72 N N 7.121 125.957 118.700 0.227 0.000 2.518 72 N HA 0.376 5.109 4.740 -0.011 0.000 0.254 72 N C -2.291 173.339 175.510 0.201 0.000 0.979 72 N CA -1.397 51.771 53.050 0.197 0.000 0.930 72 N CB 2.313 40.914 38.487 0.189 0.000 1.152 72 N HN 0.427 nan 8.380 nan 0.000 0.505 73 P HA -0.174 nan 4.420 nan 0.000 0.216 73 P C 0.661 178.047 177.300 0.143 0.000 1.150 73 P CA 1.283 64.499 63.100 0.193 0.000 0.837 73 P CB 0.342 32.070 31.700 0.046 0.000 0.786 74 K N -1.528 118.934 120.400 0.102 0.000 2.358 74 K HA 0.346 4.660 4.320 -0.011 0.000 0.197 74 K C 1.137 177.809 176.600 0.120 0.000 1.025 74 K CA 0.620 56.959 56.287 0.088 0.000 1.104 74 K CB 0.618 33.147 32.500 0.048 0.000 0.855 74 K HN 0.200 nan 8.250 nan 0.000 0.531 75 G N 0.899 109.789 108.800 0.150 0.000 2.428 75 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.202 75 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.202 75 G C -0.217 174.769 174.900 0.143 0.000 1.247 75 G CA -0.676 44.524 45.100 0.165 0.000 1.020 75 G HN 0.040 nan 8.290 nan 0.000 0.529 76 L N 1.153 122.457 121.223 0.135 0.000 2.902 76 L HA 0.625 4.958 4.340 -0.011 0.000 0.254 76 L C 1.414 178.331 176.870 0.078 0.000 1.115 76 L CA 2.582 57.485 54.840 0.105 0.000 0.947 76 L CB 0.197 42.325 42.059 0.115 0.000 1.369 76 L HN 1.427 nan 8.230 nan 0.000 0.538 81 K N 1.171 121.648 120.400 0.129 0.000 2.127 81 K HA -0.182 4.131 4.320 -0.011 0.000 0.208 81 K C 0.903 177.557 176.600 0.091 0.000 1.047 81 K CA 2.406 58.752 56.287 0.098 0.000 0.927 81 K CB -1.074 31.463 32.500 0.061 0.000 0.716 81 K HN 0.820 nan 8.250 nan 0.000 0.450 82 D N -1.791 118.657 120.400 0.079 0.000 2.504 82 D HA 0.117 4.750 4.640 -0.011 0.000 0.243 82 D C -0.634 175.556 176.300 -0.184 0.000 1.203 82 D CA -0.100 53.865 54.000 -0.058 0.000 0.847 82 D CB -0.608 40.108 40.800 -0.139 0.000 0.973 82 D HN 0.548 nan 8.370 nan 0.000 0.490 83 Y N -1.158 119.183 120.300 0.069 0.000 2.670 83 Y HA 0.382 4.925 4.550 -0.011 0.000 0.334 83 Y C -1.050 174.919 175.900 0.116 0.000 1.185 83 Y CA -1.397 56.752 58.100 0.081 0.000 1.053 83 Y CB 1.396 39.899 38.460 0.072 0.000 1.298 83 Y HN -0.126 nan 8.280 nan 0.000 0.459 84 L N 2.382 123.819 121.223 0.357 0.000 2.296 84 L HA 0.687 5.021 4.340 -0.011 0.000 0.286 84 L C -0.491 176.542 176.870 0.271 0.000 1.023 84 L CA -0.462 54.559 54.840 0.301 0.000 0.812 84 L CB 1.028 43.279 42.059 0.321 0.000 1.223 84 L HN 0.569 nan 8.230 nan 0.000 0.421 85 S N 5.281 121.094 115.700 0.189 0.000 2.437 85 S HA 0.731 5.194 4.470 -0.011 0.000 0.305 85 S C -0.735 173.796 174.600 -0.116 0.000 1.109 85 S CA -0.741 57.492 58.200 0.055 0.000 1.099 85 S CB 1.440 64.730 63.200 0.149 0.000 1.004 85 S HN 0.600 nan 8.310 nan 0.000 0.475 86 L N 3.633 124.592 121.223 -0.440 0.000 2.356 86 L HA 0.696 5.029 4.340 -0.011 0.000 0.277 86 L C -1.883 174.406 176.870 -0.968 0.000 0.996 86 L CA -0.582 53.868 54.840 -0.649 0.000 0.822 86 L CB 1.047 42.513 42.059 -0.987 0.000 1.256 86 L HN 0.813 nan 8.230 nan 0.000 0.413 87 Y N 4.165 124.305 120.300 -0.267 0.000 2.570 87 Y HA 0.662 5.205 4.550 -0.011 0.000 0.345 87 Y C -0.791 175.120 175.900 0.017 0.000 1.014 87 Y CA -0.944 57.077 58.100 -0.131 0.000 1.063 87 Y CB 2.014 40.428 38.460 -0.077 0.000 1.272 87 Y HN 0.503 nan 8.280 nan 0.000 0.477 88 L N 3.880 125.257 121.223 0.257 0.000 2.305 88 L HA 0.690 5.023 4.340 -0.011 0.000 0.284 88 L C -1.770 175.302 176.870 0.338 0.000 1.013 88 L CA -0.762 54.238 54.840 0.267 0.000 0.819 88 L CB 1.053 43.076 42.059 -0.060 0.000 1.227 88 L HN 0.574 nan 8.230 nan 0.000 0.417 89 L N 5.729 127.111 121.223 0.266 0.000 2.333 89 L HA 0.553 4.886 4.340 -0.011 0.000 0.280 89 L C -1.274 175.659 176.870 0.104 0.000 1.004 89 L CA -0.562 54.398 54.840 0.200 0.000 0.820 89 L CB 1.681 43.776 42.059 0.060 0.000 1.247 89 L HN 0.712 nan 8.230 nan 0.000 0.416 90 L N 6.252 127.490 121.223 0.025 0.000 2.363 90 L HA 0.288 4.621 4.340 -0.011 0.000 0.286 90 L C 0.471 177.134 176.870 -0.344 0.000 1.106 90 L CA 0.367 54.906 54.840 -0.502 0.000 0.859 90 L CB 0.937 42.624 42.059 -0.621 0.000 1.223 90 L HN 0.668 nan 8.230 nan 0.000 0.446 91 V N 3.598 123.293 119.914 -0.365 0.000 2.379 91 V HA 0.111 4.225 4.120 -0.011 0.000 0.245 91 V C 1.457 177.402 176.094 -0.248 0.000 1.044 91 V CA 1.671 63.817 62.300 -0.256 0.000 1.036 91 V CB -1.009 30.675 31.823 -0.231 0.000 0.664 91 V HN 0.937 nan 8.190 nan 0.000 0.453 92 S N -1.498 114.012 115.700 -0.318 0.000 2.569 92 S HA 0.714 5.177 4.470 -0.011 0.000 0.280 92 S C -0.692 173.733 174.600 -0.292 0.000 1.111 92 S CA 0.030 58.081 58.200 -0.248 0.000 0.887 92 S CB 2.139 65.221 63.200 -0.196 0.000 1.095 92 S HN 0.894 nan 8.310 nan 0.000 0.476 93 C N 0.712 119.888 119.300 -0.207 0.000 3.268 93 C HA 0.765 5.218 4.460 -0.011 0.000 0.374 93 C C -3.066 171.855 174.990 -0.114 0.000 1.126 93 C CA -1.060 57.848 59.018 -0.184 0.000 1.162 93 C CB 0.860 28.468 27.740 -0.219 0.000 1.503 93 C HN 0.678 nan 8.230 nan 0.000 0.538 94 P HA 0.465 nan 4.420 nan 0.000 0.230 94 P C 0.447 177.721 177.300 -0.044 0.000 1.791 94 P CA 1.632 64.697 63.100 -0.059 0.000 1.020 94 P CB -0.193 31.478 31.700 -0.049 0.000 1.977 98 V N 3.902 123.933 119.914 0.196 0.000 2.888 98 V HA 0.580 4.693 4.120 -0.011 0.000 0.309 98 V C -0.509 175.801 176.094 0.361 0.000 1.114 98 V CA -0.816 61.638 62.300 0.257 0.000 0.940 98 V CB 2.160 34.149 31.823 0.277 0.000 1.021 98 V HN 0.624 nan 8.190 nan 0.000 0.426 99 R N 2.147 122.818 120.500 0.285 0.000 2.393 99 R HA 0.875 5.208 4.340 -0.011 0.000 0.310 99 R C -0.560 175.917 176.300 0.294 0.000 0.968 99 R CA -0.311 55.948 56.100 0.266 0.000 0.867 99 R CB 1.936 32.315 30.300 0.132 0.000 1.124 99 R HN 0.925 nan 8.270 nan 0.000 0.450 100 A N 2.893 125.938 122.820 0.374 0.000 2.566 100 A HA 0.450 4.763 4.320 -0.011 0.000 0.297 100 A C -1.288 176.471 177.584 0.292 0.000 1.059 100 A CA -0.935 51.261 52.037 0.266 0.000 0.691 100 A CB 1.492 20.573 19.000 0.135 0.000 1.282 100 A HN 0.603 nan 8.150 nan 0.000 0.401 101 K N 0.490 120.939 120.400 0.082 0.000 2.156 101 K HA 0.796 5.109 4.320 -0.011 0.000 0.250 101 K C -1.193 175.361 176.600 -0.077 0.000 0.955 101 K CA -0.335 55.920 56.287 -0.052 0.000 0.855 101 K CB 1.590 34.019 32.500 -0.118 0.000 1.101 101 K HN 0.646 nan 8.250 nan 0.000 0.434 102 F N -1.160 118.707 119.950 -0.137 0.000 2.613 102 F HA 0.589 5.110 4.527 -0.011 0.000 0.310 102 F C -0.913 174.713 175.800 -0.291 0.000 1.085 102 F CA -1.181 56.620 58.000 -0.333 0.000 0.945 102 F CB 1.440 40.177 39.000 -0.438 0.000 1.298 102 F HN 0.070 nan 8.300 nan 0.000 0.455 103 K N 2.361 122.596 120.400 -0.274 0.000 2.541 103 K HA 0.494 4.807 4.320 -0.011 0.000 0.250 103 K C -2.327 174.108 176.600 -0.275 0.000 0.950 103 K CA -0.403 55.771 56.287 -0.188 0.000 0.805 103 K CB 1.636 34.041 32.500 -0.159 0.000 1.166 103 K HN 0.671 nan 8.250 nan 0.000 0.430 104 F N 1.105 121.142 119.950 0.145 0.000 2.458 104 F HA 0.478 4.998 4.527 -0.011 0.000 0.330 104 F C 0.673 176.575 175.800 0.170 0.000 1.082 104 F CA -0.122 57.907 58.000 0.048 0.000 0.995 104 F CB 2.008 40.925 39.000 -0.138 0.000 1.170 104 F HN 0.569 nan 8.300 nan 0.000 0.478 105 S N 1.740 117.705 115.700 0.442 0.000 2.615 105 S HA 0.741 5.204 4.470 -0.011 0.000 0.268 105 S C -1.449 173.394 174.600 0.405 0.000 1.146 105 S CA -1.000 57.470 58.200 0.450 0.000 0.818 105 S CB 1.034 64.422 63.200 0.315 0.000 1.111 105 S HN 0.435 nan 8.310 nan 0.000 0.465 106 I N 1.301 122.055 120.570 0.306 0.000 2.441 106 I HA 0.430 4.593 4.170 -0.011 0.000 0.295 106 I C -0.744 175.451 176.117 0.129 0.000 0.994 106 I CA -0.998 60.425 61.300 0.205 0.000 1.144 106 I CB 1.586 39.674 38.000 0.147 0.000 1.314 106 I HN 0.512 nan 8.210 nan 0.000 0.445 107 L N 5.651 126.919 121.223 0.075 0.000 2.275 107 L HA 0.314 4.647 4.340 -0.011 0.000 0.288 107 L C 0.224 177.086 176.870 -0.013 0.000 1.046 107 L CA -0.708 54.133 54.840 0.001 0.000 0.805 107 L CB 0.957 42.973 42.059 -0.072 0.000 1.193 107 L HN 0.696 nan 8.230 nan 0.000 0.426 108 N N 2.762 121.451 118.700 -0.017 0.000 2.332 108 N HA 0.136 4.869 4.740 -0.011 0.000 0.285 108 N C 0.836 176.326 175.510 -0.034 0.000 1.292 108 N CA 0.149 53.187 53.050 -0.020 0.000 0.947 108 N CB 0.220 38.698 38.487 -0.014 0.000 1.084 108 N HN 0.545 nan 8.380 nan 0.000 0.529 109 A N -1.229 121.573 122.820 -0.030 0.000 1.970 109 A HA -0.042 4.271 4.320 -0.011 0.000 0.216 109 A C 1.880 179.443 177.584 -0.035 0.000 1.170 109 A CA 1.029 53.047 52.037 -0.032 0.000 0.645 109 A CB -0.721 18.264 19.000 -0.025 0.000 0.816 109 A HN 0.702 nan 8.150 nan 0.000 0.447 110 K N -0.862 119.517 120.400 -0.034 0.000 2.525 110 K HA 0.141 4.454 4.320 -0.011 0.000 0.192 110 K C 1.023 177.593 176.600 -0.050 0.000 1.029 110 K CA 0.664 56.930 56.287 -0.035 0.000 1.029 110 K CB -0.349 32.135 32.500 -0.027 0.000 0.814 110 K HN 0.620 nan 8.250 nan 0.000 0.503 111 G N 0.915 109.676 108.800 -0.065 0.000 2.179 111 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.260 111 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.260 111 G C -0.220 174.612 174.900 -0.114 0.000 0.977 111 G CA 0.553 45.592 45.100 -0.102 0.000 0.641 111 G HN 0.516 nan 8.290 nan 0.000 0.533 112 E N 0.079 120.238 120.200 -0.068 0.000 2.605 112 E HA 0.490 4.833 4.350 -0.011 0.000 0.255 112 E C 0.197 176.777 176.600 -0.033 0.000 1.369 112 E CA -0.190 56.182 56.400 -0.047 0.000 1.017 112 E CB 0.639 30.326 29.700 -0.022 0.000 1.086 112 E HN 0.383 nan 8.360 nan 0.000 0.605 113 E N 0.364 120.568 120.200 0.007 0.000 2.187 113 E HA 0.256 4.599 4.350 -0.011 0.000 0.268 113 E C -1.420 175.216 176.600 0.060 0.000 0.896 113 E CA -0.421 56.012 56.400 0.055 0.000 0.766 113 E CB 1.367 31.125 29.700 0.098 0.000 1.142 113 E HN 0.506 nan 8.360 nan 0.000 0.408 114 T N 0.740 115.341 114.554 0.078 0.000 2.896 114 T HA 0.361 4.705 4.350 -0.011 0.000 0.297 114 T C -0.393 174.349 174.700 0.071 0.000 1.108 114 T CA -0.992 61.147 62.100 0.065 0.000 1.004 114 T CB 1.419 70.324 68.868 0.060 0.000 1.159 114 T HN 0.363 nan 8.240 nan 0.000 0.499 115 K N -0.415 119.998 120.400 0.020 0.000 3.077 115 K HA -0.118 4.195 4.320 -0.011 0.000 0.264 115 K C 0.222 176.807 176.600 -0.025 0.000 1.008 115 K CA 0.791 57.041 56.287 -0.062 0.000 0.740 115 K CB -2.144 30.291 32.500 -0.110 0.000 1.273 115 K HN 1.174 nan 8.250 nan 0.000 0.477 116 A N 0.635 123.478 122.820 0.038 0.000 2.363 116 A HA 0.597 4.910 4.320 -0.011 0.000 0.270 116 A C 0.229 177.827 177.584 0.024 0.000 1.121 116 A CA -0.208 51.892 52.037 0.104 0.000 0.800 116 A CB 0.513 19.568 19.000 0.092 0.000 1.052 116 A HN 0.391 nan 8.150 nan 0.000 0.493 117 M N 2.761 122.403 119.600 0.070 0.000 2.326 117 M HA 0.443 4.916 4.480 -0.011 0.000 0.306 117 M C -0.851 175.382 176.300 -0.111 0.000 1.054 117 M CA -0.182 55.009 55.300 -0.181 0.000 0.922 117 M CB 1.711 34.030 32.600 -0.468 0.000 1.632 117 M HN 0.859 nan 8.290 nan 0.000 0.436 118 E N 2.497 122.661 120.200 -0.059 0.000 2.340 118 E HA 0.520 4.863 4.350 -0.011 0.000 0.273 118 E C -1.205 175.472 176.600 0.129 0.000 0.891 118 E CA -1.024 55.421 56.400 0.074 0.000 0.757 118 E CB 1.682 31.365 29.700 -0.029 0.000 1.231 118 E HN 0.614 nan 8.360 nan 0.000 0.439 119 S N 2.136 117.784 115.700 -0.086 0.000 2.516 119 S HA 0.001 4.465 4.470 -0.011 0.000 0.282 119 S C 0.578 175.125 174.600 -0.089 0.000 1.286 119 S CA -0.468 57.593 58.200 -0.232 0.000 1.066 119 S CB 0.842 63.454 63.200 -0.980 0.000 0.884 119 S HN 0.631 nan 8.310 nan 0.000 0.491 120 Q N 1.992 121.809 119.800 0.029 0.000 2.431 120 Q HA 0.070 4.404 4.340 -0.011 0.000 0.210 120 Q C 0.720 176.695 176.000 -0.042 0.000 0.958 120 Q CA 0.258 56.059 55.803 -0.003 0.000 0.957 120 Q CB -0.289 28.460 28.738 0.018 0.000 1.007 120 Q HN 0.877 nan 8.270 nan 0.000 0.511 121 R N -2.843 117.622 120.500 -0.059 0.000 2.944 121 R HA 0.607 4.940 4.340 -0.011 0.000 0.270 121 R C -1.810 174.396 176.300 -0.157 0.000 0.989 121 R CA -0.695 55.319 56.100 -0.144 0.000 0.853 121 R CB 0.345 30.502 30.300 -0.239 0.000 1.430 121 R HN -0.074 nan 8.270 nan 0.000 0.450 122 A N 0.774 123.474 122.820 -0.200 0.000 2.301 122 A HA 0.638 4.951 4.320 -0.011 0.000 0.298 122 A C -1.417 175.984 177.584 -0.304 0.000 1.185 122 A CA -0.440 51.535 52.037 -0.105 0.000 0.830 122 A CB 0.176 19.154 19.000 -0.037 0.000 1.112 122 A HN 0.471 nan 8.150 nan 0.000 0.508 123 Y N 1.157 121.370 120.300 -0.145 0.000 2.457 123 Y HA 0.512 5.055 4.550 -0.011 0.000 0.333 123 Y C 1.025 176.831 175.900 -0.157 0.000 1.119 123 Y CA -0.541 57.284 58.100 -0.457 0.000 1.143 123 Y CB 1.610 39.432 38.460 -1.063 0.000 1.230 123 Y HN 0.729 nan 8.280 nan 0.000 0.469 124 R N 1.697 122.171 120.500 -0.044 0.000 2.368 124 R HA 0.606 4.939 4.340 -0.011 0.000 0.302 124 R C -1.779 174.706 176.300 0.309 0.000 1.002 124 R CA -0.497 55.740 56.100 0.228 0.000 0.929 124 R CB 0.844 31.245 30.300 0.167 0.000 1.073 124 R HN 0.444 nan 8.270 nan 0.000 0.464 125 F N 1.185 121.352 119.950 0.361 0.000 2.507 125 F HA 0.582 5.102 4.527 -0.011 0.000 0.327 125 F C 0.161 176.037 175.800 0.128 0.000 1.068 125 F CA -0.949 57.237 58.000 0.309 0.000 0.965 125 F CB 2.457 41.638 39.000 0.301 0.000 1.192 125 F HN 0.404 nan 8.300 nan 0.000 0.476 126 V N -0.566 119.485 119.914 0.227 0.000 3.087 126 V HA 0.483 4.596 4.120 -0.011 0.000 0.306 126 V C -0.768 175.333 176.094 0.012 0.000 1.187 126 V CA -1.397 60.953 62.300 0.083 0.000 0.999 126 V CB 1.519 33.375 31.823 0.054 0.000 1.049 126 V HN 0.715 nan 8.190 nan 0.000 0.431 127 Q N 2.331 122.103 119.800 -0.047 0.000 3.113 127 Q HA 0.290 4.623 4.340 -0.011 0.000 0.355 127 Q C 1.245 177.201 176.000 -0.073 0.000 1.078 127 Q CA 2.421 58.173 55.803 -0.086 0.000 1.197 127 Q CB -0.603 28.087 28.738 -0.080 0.000 0.954 127 Q HN 2.554 nan 8.270 nan 0.000 0.415 128 G N 2.609 111.358 108.800 -0.086 0.000 2.194 128 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.236 128 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.236 128 G C -0.073 174.778 174.900 -0.081 0.000 0.987 128 G CA 0.149 45.200 45.100 -0.082 0.000 0.635 128 G HN 0.748 nan 8.290 nan 0.000 0.520 129 K N 1.585 121.958 120.400 -0.045 0.000 2.185 129 K HA 0.568 4.881 4.320 -0.011 0.000 0.271 129 K C -0.067 176.514 176.600 -0.032 0.000 1.013 129 K CA -0.091 56.135 56.287 -0.102 0.000 0.943 129 K CB 0.834 33.285 32.500 -0.082 0.000 0.998 129 K HN 0.452 nan 8.250 nan 0.000 0.468 130 D N 0.727 120.963 120.400 -0.274 0.000 2.581 130 D HA 0.531 5.164 4.640 -0.011 0.000 0.232 130 D C -1.359 174.630 176.300 -0.519 0.000 1.143 130 D CA -0.567 53.346 54.000 -0.145 0.000 0.881 130 D CB 0.480 41.205 40.800 -0.125 0.000 1.500 130 D HN 0.480 nan 8.370 nan 0.000 0.458 131 W N 0.077 121.347 121.300 -0.050 0.000 3.217 131 W HA 0.674 5.327 4.660 -0.011 0.000 0.323 131 W C 0.228 176.673 176.519 -0.123 0.000 1.216 131 W CA -0.471 56.782 57.345 -0.153 0.000 1.194 131 W CB 2.809 32.066 29.460 -0.337 0.000 1.397 131 W HN 0.836 nan 8.180 nan 0.000 0.537 132 G N 0.312 109.209 108.800 0.162 0.000 2.435 132 G HA2 0.491 4.445 3.960 -0.011 0.000 0.228 132 G HA3 0.491 4.445 3.960 -0.011 0.000 0.228 132 G C -2.312 172.164 174.900 -0.707 0.000 1.198 132 G CA -0.881 44.033 45.100 -0.310 0.000 0.948 132 G HN 0.174 nan 8.290 nan 0.000 0.487 133 F N 1.269 121.092 119.950 -0.211 0.000 2.496 133 F HA 0.566 5.086 4.527 -0.011 0.000 0.341 133 F C 1.189 176.839 175.800 -0.251 0.000 1.134 133 F CA -0.816 57.130 58.000 -0.089 0.000 0.968 133 F CB 2.398 41.451 39.000 0.090 0.000 1.205 133 F HN 0.501 nan 8.300 nan 0.000 0.436 134 K N 1.999 122.431 120.400 0.053 0.000 2.097 134 K HA -0.036 4.277 4.320 -0.011 0.000 0.206 134 K C 0.283 176.916 176.600 0.055 0.000 1.049 134 K CA 1.346 57.692 56.287 0.099 0.000 0.933 134 K CB 0.198 32.796 32.500 0.164 0.000 0.717 134 K HN 0.501 nan 8.250 nan 0.000 0.442 135 K N 0.746 121.142 120.400 -0.007 0.000 2.655 135 K HA 0.059 4.372 4.320 -0.011 0.000 0.213 135 K C 0.081 176.634 176.600 -0.078 0.000 1.126 135 K CA -0.406 55.742 56.287 -0.231 0.000 1.076 135 K CB 0.385 32.460 32.500 -0.708 0.000 1.644 135 K HN 0.012 nan 8.250 nan 0.000 0.523 136 F N 1.605 121.535 119.950 -0.033 0.000 2.051 136 F HA 0.021 4.542 4.527 -0.011 0.000 0.296 136 F C 0.435 176.237 175.800 0.005 0.000 1.122 136 F CA 0.907 58.892 58.000 -0.026 0.000 1.201 136 F CB 0.296 39.284 39.000 -0.019 0.000 0.978 136 F HN 0.228 nan 8.300 nan 0.000 0.472 137 I N -0.109 120.389 120.570 -0.119 0.000 2.743 137 I HA 0.254 4.417 4.170 -0.011 0.000 0.292 137 I C -0.865 175.349 176.117 0.161 0.000 1.343 137 I CA -0.848 60.358 61.300 -0.157 0.000 1.038 137 I CB 1.657 39.399 38.000 -0.429 0.000 1.311 137 I HN -0.080 nan 8.210 nan 0.000 0.426 138 R N 4.508 125.062 120.500 0.091 0.000 2.570 138 R HA 0.121 4.454 4.340 -0.011 0.000 0.277 138 R C 0.848 177.160 176.300 0.020 0.000 1.039 138 R CA -0.349 55.688 56.100 -0.105 0.000 1.065 138 R CB 0.326 30.486 30.300 -0.233 0.000 0.964 138 R HN 0.499 nan 8.270 nan 0.000 0.428 139 R N 2.173 122.669 120.500 -0.007 0.000 2.127 139 R HA -0.117 4.217 4.340 -0.011 0.000 0.238 139 R C 1.859 178.191 176.300 0.052 0.000 1.134 139 R CA 2.041 58.182 56.100 0.068 0.000 0.975 139 R CB -0.415 29.903 30.300 0.031 0.000 0.865 139 R HN 0.859 nan 8.270 nan 0.000 0.447 140 G N -1.832 106.972 108.800 0.007 0.000 2.662 140 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.212 140 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.212 140 G C 1.156 176.081 174.900 0.041 0.000 1.141 140 G CA -0.038 45.067 45.100 0.009 0.000 0.797 140 G HN 0.375 nan 8.290 nan 0.000 0.531 141 F N 0.690 120.600 119.950 -0.066 0.000 2.234 141 F HA 0.206 4.726 4.527 -0.011 0.000 0.296 141 F C 2.078 177.851 175.800 -0.044 0.000 1.089 141 F CA 0.529 58.494 58.000 -0.057 0.000 1.343 141 F CB 0.066 39.025 39.000 -0.068 0.000 1.040 141 F HN 0.090 nan 8.300 nan 0.000 0.498 142 L N 0.670 121.981 121.223 0.146 0.000 1.950 142 L HA -0.151 4.182 4.340 -0.011 0.000 0.210 142 L C 2.160 179.020 176.870 -0.018 0.000 1.079 142 L CA 1.916 56.797 54.840 0.067 0.000 0.754 142 L CB -1.137 40.983 42.059 0.103 0.000 0.889 142 L HN 0.183 nan 8.230 nan 0.000 0.433 143 L N -0.090 121.152 121.223 0.032 0.000 2.211 143 L HA -0.238 4.095 4.340 -0.011 0.000 0.216 143 L C 0.525 177.361 176.870 -0.056 0.000 1.092 143 L CA 0.826 55.673 54.840 0.011 0.000 0.767 143 L CB -0.940 41.129 42.059 0.016 0.000 0.894 143 L HN 0.428 nan 8.230 nan 0.000 0.437 144 D N 0.803 121.139 120.400 -0.107 0.000 2.368 144 D HA -0.073 4.560 4.640 -0.011 0.000 0.268 144 D C 1.058 177.268 176.300 -0.149 0.000 1.298 144 D CA 0.370 54.283 54.000 -0.145 0.000 0.938 144 D CB 0.681 41.349 40.800 -0.219 0.000 1.101 144 D HN 0.230 nan 8.370 nan 0.000 0.509 145 E N 2.547 122.686 120.200 -0.102 0.000 2.396 145 E HA -0.180 4.163 4.350 -0.011 0.000 0.200 145 E C 1.583 178.124 176.600 -0.099 0.000 1.023 145 E CA 0.793 57.142 56.400 -0.085 0.000 0.857 145 E CB 0.050 29.715 29.700 -0.059 0.000 0.775 145 E HN 0.582 nan 8.360 nan 0.000 0.525 146 A N 0.725 123.470 122.820 -0.124 0.000 2.248 146 A HA -0.109 4.204 4.320 -0.011 0.000 0.210 146 A C 1.283 178.777 177.584 -0.151 0.000 1.174 146 A CA 0.928 52.891 52.037 -0.123 0.000 0.750 146 A CB -0.266 18.657 19.000 -0.129 0.000 0.780 146 A HN 0.256 nan 8.150 nan 0.000 0.478 147 N N -1.856 116.736 118.700 -0.179 0.000 2.168 147 N HA 0.232 4.965 4.740 -0.011 0.000 0.216 147 N C 0.709 176.156 175.510 -0.104 0.000 1.259 147 N CA 0.150 53.092 53.050 -0.181 0.000 0.902 147 N CB 0.534 38.811 38.487 -0.350 0.000 1.079 147 N HN 0.436 nan 8.380 nan 0.000 0.507 148 G N 2.105 110.850 108.800 -0.092 0.000 2.395 148 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.292 148 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.292 148 G C 0.430 175.303 174.900 -0.045 0.000 0.953 148 G CA 0.287 45.352 45.100 -0.058 0.000 1.207 148 G HN 0.295 nan 8.290 nan 0.000 0.503 149 L N -1.204 119.991 121.223 -0.048 0.000 2.585 149 L HA 0.276 4.609 4.340 -0.011 0.000 0.226 149 L C 0.782 177.622 176.870 -0.050 0.000 1.113 149 L CA 0.230 55.050 54.840 -0.034 0.000 0.876 149 L CB 0.180 42.229 42.059 -0.017 0.000 1.072 149 L HN 0.277 nan 8.230 nan 0.000 0.468 150 L N 0.030 121.228 121.223 -0.042 0.000 2.637 150 L HA 0.390 4.724 4.340 -0.011 0.000 0.241 150 L C -2.462 174.400 176.870 -0.014 0.000 1.398 150 L CA -1.321 53.499 54.840 -0.033 0.000 0.895 150 L CB 0.105 42.163 42.059 -0.001 0.000 1.183 150 L HN -0.234 nan 8.230 nan 0.000 0.497 151 P HA 0.018 nan 4.420 nan 0.000 0.262 151 P C 0.228 177.530 177.300 0.002 0.000 1.182 151 P CA 0.409 63.502 63.100 -0.012 0.000 0.761 151 P CB 0.379 32.068 31.700 -0.019 0.000 0.795 152 D N 2.037 122.443 120.400 0.011 0.000 2.811 152 D HA -0.234 4.400 4.640 -0.011 0.000 0.231 152 D C -0.026 176.304 176.300 0.051 0.000 1.157 152 D CA 1.487 55.504 54.000 0.027 0.000 0.716 152 D CB -1.216 39.595 40.800 0.019 0.000 1.077 152 D HN 0.658 nan 8.370 nan 0.000 0.428 153 D N -0.473 119.958 120.400 0.052 0.000 2.699 153 D HA -0.202 4.431 4.640 -0.011 0.000 0.239 153 D C -0.729 175.628 176.300 0.094 0.000 1.136 153 D CA 1.148 55.199 54.000 0.085 0.000 0.668 153 D CB -0.401 40.480 40.800 0.134 0.000 1.060 153 D HN 0.394 nan 8.370 nan 0.000 0.429 154 K N 0.436 120.860 120.400 0.040 0.000 2.426 154 K HA 0.472 4.785 4.320 -0.011 0.000 0.254 154 K C -0.883 175.682 176.600 -0.057 0.000 0.936 154 K CA -1.198 55.092 56.287 0.005 0.000 0.801 154 K CB 1.807 34.300 32.500 -0.011 0.000 1.139 154 K HN 0.070 nan 8.250 nan 0.000 0.424 155 L N 2.499 123.646 121.223 -0.126 0.000 2.276 155 L HA 0.319 4.652 4.340 -0.011 0.000 0.286 155 L C -0.700 176.057 176.870 -0.188 0.000 1.061 155 L CA 0.428 55.121 54.840 -0.244 0.000 0.807 155 L CB 1.349 43.090 42.059 -0.530 0.000 1.177 155 L HN 0.523 nan 8.230 nan 0.000 0.429 156 T N 6.629 121.114 114.554 -0.114 0.000 2.947 156 T HA 0.443 4.786 4.350 -0.011 0.000 0.337 156 T C -0.022 174.693 174.700 0.026 0.000 1.139 156 T CA -0.319 61.749 62.100 -0.054 0.000 0.992 156 T CB 0.004 68.847 68.868 -0.041 0.000 1.043 156 T HN 0.377 nan 8.240 nan 0.000 0.498 157 L N 3.578 124.844 121.223 0.072 0.000 2.292 157 L HA 0.578 4.912 4.340 -0.011 0.000 0.284 157 L C -0.591 176.456 176.870 0.296 0.000 1.065 157 L CA -0.875 54.084 54.840 0.197 0.000 0.806 157 L CB 0.873 43.079 42.059 0.245 0.000 1.175 157 L HN 0.501 nan 8.230 nan 0.000 0.431 158 F N 4.042 124.064 119.950 0.120 0.000 2.467 158 F HA 0.449 4.969 4.527 -0.012 0.000 0.336 158 F C -0.479 175.389 175.800 0.112 0.000 1.123 158 F CA -1.223 56.818 58.000 0.067 0.000 0.964 158 F CB 1.276 40.298 39.000 0.037 0.000 1.136 158 F HN 0.406 nan 8.300 nan 0.000 0.447 159 C N 6.511 125.597 119.300 -0.356 0.000 2.379 159 C HA 0.670 5.123 4.460 -0.011 0.000 0.323 159 C C -0.952 173.548 174.990 -0.815 0.000 1.262 159 C CA -0.254 58.478 59.018 -0.477 0.000 1.581 159 C CB 0.621 28.266 27.740 -0.160 0.000 2.221 159 C HN 0.909 nan 8.230 nan 0.000 0.497 160 E N 4.064 123.808 120.200 -0.760 0.000 2.191 160 E HA 0.552 4.895 4.350 -0.011 0.000 0.263 160 E C -1.178 175.065 176.600 -0.595 0.000 0.881 160 E CA -0.483 55.517 56.400 -0.668 0.000 0.757 160 E CB 2.021 31.393 29.700 -0.547 0.000 1.147 160 E HN 0.552 nan 8.360 nan 0.000 0.414 161 V N 1.904 121.336 119.914 -0.803 0.000 2.495 161 V HA 0.405 4.518 4.120 -0.011 0.000 0.298 161 V C -0.261 175.393 176.094 -0.733 0.000 1.031 161 V CA -0.780 60.983 62.300 -0.895 0.000 0.871 161 V CB 1.879 32.793 31.823 -1.514 0.000 0.988 161 V HN 0.586 nan 8.190 nan 0.000 0.432 162 S N 3.043 118.515 115.700 -0.380 0.000 2.640 162 S HA 0.476 4.939 4.470 -0.011 0.000 0.320 162 S C -0.376 174.188 174.600 -0.060 0.000 1.097 162 S CA -0.490 57.607 58.200 -0.171 0.000 1.092 162 S CB 1.535 64.665 63.200 -0.116 0.000 0.988 162 S HN 0.476 nan 8.310 nan 0.000 0.470 163 V N 4.281 124.228 119.914 0.054 0.000 2.320 163 V HA 0.463 4.576 4.120 -0.011 0.000 0.265 163 V C 0.540 176.697 176.094 0.105 0.000 1.048 163 V CA -0.540 61.838 62.300 0.131 0.000 0.865 163 V CB 0.401 32.373 31.823 0.248 0.000 1.043 163 V HN 0.794 nan 8.190 nan 0.000 0.474 164 V N 5.873 125.836 119.914 0.082 0.000 2.607 164 V HA 0.769 4.882 4.120 -0.011 0.000 0.289 164 V C 0.118 176.251 176.094 0.065 0.000 1.053 164 V CA -0.385 61.949 62.300 0.057 0.000 0.996 164 V CB 1.266 33.108 31.823 0.031 0.000 0.995 164 V HN 0.951 nan 8.190 nan 0.000 0.476 165 Q N 2.545 122.375 119.800 0.049 0.000 2.281 165 Q HA 0.592 4.925 4.340 -0.011 0.000 0.263 165 Q C -0.509 175.509 176.000 0.030 0.000 0.989 165 Q CA -0.205 55.625 55.803 0.045 0.000 0.852 165 Q CB 0.901 29.670 28.738 0.052 0.000 1.337 165 Q HN 0.943 nan 8.270 nan 0.000 0.418 166 D N 1.419 121.833 120.400 0.023 0.000 2.368 166 D HA 0.548 5.181 4.640 -0.011 0.000 0.240 166 D C 0.119 176.429 176.300 0.016 0.000 1.169 166 D CA 0.743 54.752 54.000 0.015 0.000 0.906 166 D CB 0.934 41.740 40.800 0.011 0.000 1.187 166 D HN 0.867 nan 8.370 nan 0.000 0.435 176 M N 2.279 121.878 119.600 -0.001 0.000 1.868 176 M HA 0.356 4.830 4.480 -0.011 0.000 0.227 176 M C 1.308 177.607 176.300 -0.001 0.000 1.334 176 M CA -0.242 55.057 55.300 -0.001 0.000 0.974 176 M CB 0.070 32.670 32.600 -0.001 0.000 1.303 176 M HN 0.823 nan 8.290 nan 0.000 0.446 177 N N -0.955 117.744 118.700 -0.002 0.000 2.317 177 N HA 0.160 4.893 4.740 -0.011 0.000 0.199 177 N C 0.093 175.602 175.510 -0.002 0.000 1.145 177 N CA 0.389 53.438 53.050 -0.002 0.000 0.882 177 N CB 0.654 39.140 38.487 -0.002 0.000 1.113 177 N HN 0.587 nan 8.380 nan 0.000 0.486 178 M N -1.210 118.389 119.600 -0.002 0.000 2.966 178 M HA -0.150 4.324 4.480 -0.011 0.000 0.199 178 M C -0.988 175.311 176.300 -0.002 0.000 0.610 178 M CA 0.519 55.818 55.300 -0.002 0.000 0.760 178 M CB -1.825 30.774 32.600 -0.002 0.000 2.724 178 M HN -0.099 nan 8.290 nan 0.000 0.289 179 V N 1.329 121.242 119.914 -0.002 0.000 2.376 179 V HA 0.359 4.472 4.120 -0.011 0.000 0.287 179 V C 0.317 176.409 176.094 -0.002 0.000 1.015 179 V CA -0.999 61.300 62.300 -0.002 0.000 0.834 179 V CB 1.984 33.805 31.823 -0.003 0.000 1.001 179 V HN 0.116 nan 8.190 nan 0.000 0.428 180 K N 3.672 124.071 120.400 -0.002 0.000 2.336 180 K HA 0.291 4.605 4.320 -0.011 0.000 0.290 180 K C -0.449 176.149 176.600 -0.003 0.000 1.067 180 K CA 0.173 56.459 56.287 -0.002 0.000 0.962 180 K CB 0.669 33.168 32.500 -0.002 0.000 1.008 180 K HN 0.489 nan 8.250 nan 0.000 0.467 181 V N 6.652 126.564 119.914 -0.003 0.000 2.348 181 V HA 0.187 4.300 4.120 -0.011 0.000 0.270 181 V C -1.668 174.424 176.094 -0.004 0.000 1.037 181 V CA -1.848 60.449 62.300 -0.004 0.000 0.872 181 V CB 0.533 32.353 31.823 -0.005 0.000 1.002 181 V HN 0.709 nan 8.190 nan 0.000 0.464 182 P HA 0.012 nan 4.420 nan 0.000 0.269 182 P C -0.023 177.274 177.300 -0.005 0.000 1.205 182 P CA 0.024 63.122 63.100 -0.004 0.000 0.780 182 P CB 0.547 32.245 31.700 -0.004 0.000 0.858 183 E N 0.559 120.756 120.200 -0.004 0.000 2.331 183 E HA 0.129 4.473 4.350 -0.011 0.000 0.272 183 E C -0.409 176.186 176.600 -0.007 0.000 1.036 183 E CA -0.773 55.624 56.400 -0.005 0.000 0.864 183 E CB 0.583 30.281 29.700 -0.003 0.000 1.035 183 E HN 0.521 nan 8.360 nan 0.000 0.408 184 C N 4.166 123.460 119.300 -0.009 0.000 2.465 184 C HA 0.000 4.453 4.460 -0.011 0.000 0.402 184 C C 1.092 176.075 174.990 -0.012 0.000 1.448 184 C CA 0.196 59.207 59.018 -0.012 0.000 1.589 184 C CB -0.776 26.955 27.740 -0.016 0.000 2.535 184 C HN 0.817 nan 8.230 nan 0.000 0.600 185 R N 3.562 124.054 120.500 -0.012 0.000 2.472 185 R HA 0.097 4.430 4.340 -0.011 0.000 0.279 185 R C 1.564 177.856 176.300 -0.013 0.000 0.953 185 R CA -0.438 55.656 56.100 -0.010 0.000 1.088 185 R CB -0.075 30.221 30.300 -0.006 0.000 1.197 185 R HN 0.730 nan 8.270 nan 0.000 0.536 186 L N 1.626 122.837 121.223 -0.021 0.000 1.978 186 L HA -0.251 4.082 4.340 -0.011 0.000 0.218 186 L C 2.247 179.101 176.870 -0.027 0.000 1.075 186 L CA 2.435 57.258 54.840 -0.028 0.000 0.767 186 L CB -0.653 41.383 42.059 -0.038 0.000 0.890 186 L HN 0.224 nan 8.230 nan 0.000 0.434 187 A N -0.886 121.916 122.820 -0.030 0.000 1.908 187 A HA -0.251 4.062 4.320 -0.011 0.000 0.218 187 A C 2.003 179.586 177.584 -0.001 0.000 1.181 187 A CA 2.010 54.030 52.037 -0.029 0.000 0.627 187 A CB -0.994 17.982 19.000 -0.041 0.000 0.818 187 A HN 0.674 nan 8.150 nan 0.000 0.445 188 D N -0.358 120.043 120.400 0.002 0.000 2.144 188 D HA -0.154 4.479 4.640 -0.011 0.000 0.199 188 D C 1.822 178.137 176.300 0.026 0.000 0.984 188 D CA 1.575 55.584 54.000 0.016 0.000 0.834 188 D CB -0.314 40.492 40.800 0.010 0.000 0.955 188 D HN 0.679 nan 8.370 nan 0.000 0.465 189 E N 0.407 120.617 120.200 0.017 0.000 2.112 189 E HA -0.016 4.327 4.350 -0.011 0.000 0.190 189 E C 2.440 179.064 176.600 0.041 0.000 0.979 189 E CA 0.162 56.575 56.400 0.022 0.000 0.814 189 E CB 0.049 29.752 29.700 0.005 0.000 0.762 189 E HN 0.236 nan 8.360 nan 0.000 0.460 190 L N 0.423 121.669 121.223 0.039 0.000 2.141 190 L HA -0.073 4.260 4.340 -0.011 0.000 0.209 190 L C 2.523 179.502 176.870 0.182 0.000 1.094 190 L CA 0.982 55.870 54.840 0.080 0.000 0.763 190 L CB -0.581 41.497 42.059 0.032 0.000 0.908 190 L HN 0.239 nan 8.230 nan 0.000 0.437 191 G N -0.117 108.761 108.800 0.129 0.000 2.450 191 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.220 191 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.220 191 G C 1.576 176.549 174.900 0.122 0.000 1.130 191 G CA 0.726 45.908 45.100 0.138 0.000 0.760 191 G HN 0.491 nan 8.290 nan 0.000 0.557 192 G N 0.605 109.461 108.800 0.093 0.000 2.432 192 G HA2 -0.086 3.868 3.960 -0.011 0.000 0.219 192 G HA3 -0.086 3.868 3.960 -0.011 0.000 0.219 192 G C 1.638 176.596 174.900 0.097 0.000 1.135 192 G CA 0.642 45.786 45.100 0.073 0.000 0.767 192 G HN 0.325 nan 8.290 nan 0.000 0.550 193 L N -0.464 120.848 121.223 0.149 0.000 2.083 193 L HA 0.046 4.379 4.340 -0.011 0.000 0.209 193 L C 2.345 179.354 176.870 0.232 0.000 1.083 193 L CA 0.988 55.959 54.840 0.218 0.000 0.752 193 L CB -0.887 41.274 42.059 0.170 0.000 0.899 193 L HN 0.572 nan 8.230 nan 0.000 0.433 194 W N 0.290 121.472 121.300 -0.198 0.000 2.407 194 W HA -0.143 4.522 4.660 0.008 0.000 0.305 194 W C 2.139 178.546 176.519 -0.186 0.000 1.196 194 W CA 0.780 57.861 57.345 -0.439 0.000 1.311 194 W CB 0.229 29.162 29.460 -0.880 0.000 1.135 194 W HN 0.116 nan 8.180 nan 0.000 0.514 195 E N 0.700 120.764 120.200 -0.226 0.000 2.077 195 E HA -0.195 4.148 4.350 -0.011 0.000 0.193 195 E C 1.411 177.865 176.600 -0.243 0.000 0.989 195 E CA 1.319 57.540 56.400 -0.299 0.000 0.800 195 E CB -0.561 29.075 29.700 -0.107 0.000 0.746 195 E HN 0.455 nan 8.360 nan 0.000 0.452 196 N N -0.070 118.555 118.700 -0.125 0.000 2.236 196 N HA 0.006 4.739 4.740 -0.011 0.000 0.196 196 N C -0.425 175.037 175.510 -0.079 0.000 1.114 196 N CA 0.153 53.150 53.050 -0.089 0.000 0.859 196 N CB 0.770 39.238 38.487 -0.032 0.000 0.982 196 N HN -0.181 nan 8.380 nan 0.000 0.493 197 S N 1.095 116.752 115.700 -0.072 0.000 3.608 197 S HA -0.189 4.274 4.470 -0.011 0.000 0.382 197 S C -0.103 174.503 174.600 0.010 0.000 0.945 197 S CA 0.363 58.549 58.200 -0.024 0.000 1.256 197 S CB -1.257 61.884 63.200 -0.098 0.000 0.913 197 S HN 0.405 nan 8.310 nan 0.000 0.518 198 R N 0.010 120.588 120.500 0.129 0.000 2.346 198 R HA 0.500 4.833 4.340 -0.011 0.000 0.311 198 R C 0.282 176.773 176.300 0.318 0.000 0.983 198 R CA -0.869 55.278 56.100 0.078 0.000 0.880 198 R CB 0.223 30.658 30.300 0.225 0.000 1.100 198 R HN 0.347 nan 8.270 nan 0.000 0.453 199 F N -0.554 119.471 119.950 0.124 0.000 3.091 199 F HA -0.277 4.244 4.527 -0.009 0.000 0.288 199 F C 0.922 176.795 175.800 0.122 0.000 0.907 199 F CA 0.924 59.004 58.000 0.134 0.000 1.028 199 F CB -2.340 36.754 39.000 0.157 0.000 1.022 199 F HN 0.548 nan 8.300 nan 0.000 0.665 200 T N -2.167 112.387 114.554 0.001 0.000 2.898 200 T HA 0.441 4.784 4.350 -0.011 0.000 0.301 200 T C 0.709 175.306 174.700 -0.172 0.000 1.049 200 T CA 0.159 62.059 62.100 -0.334 0.000 1.095 200 T CB 1.912 70.631 68.868 -0.249 0.000 0.976 200 T HN 0.372 nan 8.240 nan 0.000 0.539 201 D N -1.875 118.398 120.400 -0.212 0.000 2.538 201 D HA 0.213 4.846 4.640 -0.011 0.000 0.241 201 D C 0.424 176.649 176.300 -0.125 0.000 1.297 201 D CA -0.436 53.496 54.000 -0.114 0.000 0.804 201 D CB -0.452 40.306 40.800 -0.071 0.000 1.122 201 D HN 0.913 nan 8.370 nan 0.000 0.519 202 C N -1.627 117.598 119.300 -0.127 0.000 3.318 202 C HA 0.848 5.302 4.460 -0.011 0.000 0.322 202 C C -0.985 174.003 174.990 -0.004 0.000 1.398 202 C CA -1.266 57.702 59.018 -0.083 0.000 1.339 202 C CB 1.413 29.052 27.740 -0.169 0.000 1.668 202 C HN 0.362 nan 8.230 nan 0.000 0.462 203 C N 2.348 121.676 119.300 0.046 0.000 2.396 203 C HA 0.788 5.241 4.460 -0.011 0.000 0.321 203 C C -0.712 174.361 174.990 0.137 0.000 1.233 203 C CA -0.422 58.647 59.018 0.086 0.000 1.440 203 C CB -0.134 27.632 27.740 0.043 0.000 2.110 203 C HN 0.895 nan 8.230 nan 0.000 0.473 204 L N 5.858 127.198 121.223 0.195 0.000 2.298 204 L HA 0.453 4.786 4.340 -0.011 0.000 0.284 204 L C -0.010 176.929 176.870 0.115 0.000 1.013 204 L CA -0.332 54.627 54.840 0.197 0.000 0.824 204 L CB 0.989 43.229 42.059 0.301 0.000 1.221 204 L HN 0.625 nan 8.230 nan 0.000 0.418 205 C N 4.982 124.311 119.300 0.048 0.000 2.256 205 C HA 0.475 4.928 4.460 -0.011 0.000 0.333 205 C C 0.536 175.491 174.990 -0.058 0.000 1.183 205 C CA -0.276 58.731 59.018 -0.018 0.000 1.692 205 C CB -0.003 27.731 27.740 -0.010 0.000 2.274 205 C HN 0.615 nan 8.230 nan 0.000 0.509 206 V N 7.429 127.280 119.914 -0.106 0.000 2.320 206 V HA 0.466 4.579 4.120 -0.011 0.000 0.265 206 V C 0.947 177.007 176.094 -0.058 0.000 1.048 206 V CA 0.430 62.641 62.300 -0.148 0.000 0.865 206 V CB 0.433 32.102 31.823 -0.257 0.000 1.043 206 V HN 1.313 nan 8.190 nan 0.000 0.474 207 A N 4.597 127.398 122.820 -0.032 0.000 2.203 207 A HA 0.033 4.346 4.320 -0.011 0.000 0.279 207 A C 1.813 179.380 177.584 -0.028 0.000 1.396 207 A CA 1.275 53.305 52.037 -0.012 0.000 0.747 207 A CB -1.439 17.567 19.000 0.010 0.000 1.151 207 A HN 2.432 nan 8.150 nan 0.000 0.345 208 G N -1.016 107.760 108.800 -0.040 0.000 2.396 208 G HA2 -0.360 3.593 3.960 -0.011 0.000 0.242 208 G HA3 -0.360 3.593 3.960 -0.011 0.000 0.242 208 G C 0.382 175.221 174.900 -0.101 0.000 1.069 208 G CA 1.297 46.364 45.100 -0.055 0.000 0.633 208 G HN 1.748 nan 8.290 nan 0.000 0.517 209 Q N 1.335 121.051 119.800 -0.141 0.000 2.288 209 Q HA 0.529 4.862 4.340 -0.011 0.000 0.254 209 Q C -0.261 175.503 176.000 -0.394 0.000 0.932 209 Q CA -0.124 55.508 55.803 -0.285 0.000 0.902 209 Q CB 0.436 28.981 28.738 -0.321 0.000 1.203 209 Q HN 0.560 nan 8.270 nan 0.000 0.415 210 E N 2.804 122.739 120.200 -0.442 0.000 2.191 210 E HA 0.349 4.692 4.350 -0.011 0.000 0.278 210 E C -1.350 174.952 176.600 -0.496 0.000 0.972 210 E CA -0.343 55.859 56.400 -0.330 0.000 0.804 210 E CB 1.076 30.674 29.700 -0.170 0.000 1.110 210 E HN 0.429 nan 8.360 nan 0.000 0.394 211 F N 1.798 121.785 119.950 0.062 0.000 2.529 211 F HA 0.212 4.725 4.527 -0.023 0.000 0.320 211 F C 0.250 176.136 175.800 0.142 0.000 1.118 211 F CA -1.151 56.930 58.000 0.135 0.000 0.915 211 F CB 1.683 40.920 39.000 0.395 0.000 1.161 211 F HN 0.134 nan 8.300 nan 0.000 0.445 212 Q N 2.856 122.807 119.800 0.250 0.000 2.304 212 Q HA 0.650 4.983 4.340 -0.011 0.000 0.260 212 Q C -0.248 175.898 176.000 0.242 0.000 0.965 212 Q CA -0.167 55.717 55.803 0.136 0.000 0.898 212 Q CB 1.865 30.608 28.738 0.008 0.000 1.196 212 Q HN 0.832 nan 8.270 nan 0.000 0.402 213 A N 3.072 125.971 122.820 0.133 0.000 2.548 213 A HA 0.706 5.019 4.320 -0.011 0.000 0.282 213 A C -1.188 176.276 177.584 -0.199 0.000 1.288 213 A CA -0.685 51.465 52.037 0.188 0.000 0.748 213 A CB 1.383 20.560 19.000 0.295 0.000 1.339 213 A HN 0.779 nan 8.150 nan 0.000 0.475 214 H N 0.515 119.683 119.070 0.165 0.000 3.078 214 H HA 0.258 4.807 4.556 -0.013 0.000 0.319 214 H C -0.088 175.173 175.328 -0.112 0.000 0.995 214 H CA -0.508 55.557 56.048 0.028 0.000 1.417 214 H CB 1.611 31.421 29.762 0.079 0.000 1.598 214 H HN 0.727 nan 8.280 nan 0.000 0.515 215 K N 1.795 122.064 120.400 -0.217 0.000 2.089 215 K HA -0.195 4.118 4.320 -0.011 0.000 0.210 215 K C 2.081 178.644 176.600 -0.060 0.000 1.048 215 K CA 1.681 57.696 56.287 -0.453 0.000 0.926 215 K CB 0.128 32.162 32.500 -0.776 0.000 0.714 215 K HN 0.524 nan 8.250 nan 0.000 0.448 216 A N 1.714 124.514 122.820 -0.035 0.000 1.849 216 A HA -0.210 4.103 4.320 -0.011 0.000 0.217 216 A C 2.195 179.767 177.584 -0.020 0.000 1.202 216 A CA 1.740 53.774 52.037 -0.004 0.000 0.629 216 A CB -0.809 18.181 19.000 -0.017 0.000 0.834 216 A HN 0.220 nan 8.150 nan 0.000 0.447 217 I N -0.293 120.223 120.570 -0.090 0.000 2.264 217 I HA -0.267 3.896 4.170 -0.011 0.000 0.248 217 I C 2.324 178.337 176.117 -0.173 0.000 1.111 217 I CA 1.148 62.316 61.300 -0.221 0.000 1.382 217 I CB -0.348 37.356 38.000 -0.493 0.000 1.060 217 I HN 0.302 nan 8.210 nan 0.000 0.418 218 L N 0.272 121.451 121.223 -0.073 0.000 2.156 218 L HA -0.121 4.212 4.340 -0.011 0.000 0.208 218 L C 2.775 179.766 176.870 0.202 0.000 1.095 218 L CA 1.060 55.910 54.840 0.017 0.000 0.770 218 L CB -0.617 41.403 42.059 -0.065 0.000 0.914 218 L HN 0.229 nan 8.230 nan 0.000 0.439 219 A N -0.068 122.888 122.820 0.226 0.000 1.930 219 A HA 0.019 4.333 4.320 -0.011 0.000 0.215 219 A C 2.461 180.111 177.584 0.110 0.000 1.176 219 A CA 1.264 53.431 52.037 0.217 0.000 0.632 219 A CB -0.446 18.707 19.000 0.255 0.000 0.819 219 A HN 0.342 nan 8.150 nan 0.000 0.445 220 A N -0.904 121.948 122.820 0.054 0.000 2.066 220 A HA 0.016 4.329 4.320 -0.011 0.000 0.218 220 A C 2.126 179.717 177.584 0.011 0.000 1.157 220 A CA 1.600 53.647 52.037 0.015 0.000 0.670 220 A CB -0.267 18.719 19.000 -0.023 0.000 0.804 220 A HN 0.366 nan 8.150 nan 0.000 0.453 221 R N -0.792 119.718 120.500 0.018 0.000 2.189 221 R HA 0.165 4.498 4.340 -0.011 0.000 0.203 221 R C 0.267 176.627 176.300 0.100 0.000 1.012 221 R CA 1.003 57.117 56.100 0.023 0.000 1.015 221 R CB 0.116 30.393 30.300 -0.039 0.000 0.938 221 R HN 0.357 nan 8.270 nan 0.000 0.472 222 S N -0.852 114.939 115.700 0.152 0.000 2.619 222 S HA 0.406 4.869 4.470 -0.011 0.000 0.280 222 S C -2.446 172.204 174.600 0.083 0.000 1.150 222 S CA -1.720 56.567 58.200 0.145 0.000 0.978 222 S CB 1.724 65.071 63.200 0.245 0.000 1.041 222 S HN -0.133 nan 8.310 nan 0.000 0.485 223 P HA -0.043 nan 4.420 nan 0.000 0.220 223 P C 1.365 178.636 177.300 -0.049 0.000 1.148 223 P CA 0.569 63.666 63.100 -0.006 0.000 0.803 223 P CB 0.164 31.854 31.700 -0.017 0.000 0.782 224 V N -1.477 118.375 119.914 -0.104 0.000 2.323 224 V HA -0.194 3.920 4.120 -0.011 0.000 0.244 224 V C 2.082 178.055 176.094 -0.200 0.000 1.041 224 V CA 1.716 63.893 62.300 -0.205 0.000 1.025 224 V CB -1.238 30.371 31.823 -0.358 0.000 0.656 224 V HN 0.047 nan 8.190 nan 0.000 0.451 225 F N -0.189 119.721 119.950 -0.068 0.000 2.206 225 F HA -0.136 4.385 4.527 -0.011 0.000 0.298 225 F C 2.813 178.373 175.800 -0.400 0.000 1.090 225 F CA 1.308 59.139 58.000 -0.282 0.000 1.323 225 F CB -0.285 38.630 39.000 -0.141 0.000 1.028 225 F HN 0.080 nan 8.300 nan 0.000 0.492 226 S N 0.165 115.893 115.700 0.047 0.000 2.368 226 S HA -0.191 4.272 4.470 -0.011 0.000 0.225 226 S C 2.237 176.793 174.600 -0.073 0.000 1.030 226 S CA 1.148 59.374 58.200 0.044 0.000 0.999 226 S CB -0.446 62.789 63.200 0.059 0.000 0.844 226 S HN 0.310 nan 8.310 nan 0.000 0.459 227 A N 0.939 123.688 122.820 -0.119 0.000 2.070 227 A HA -0.008 4.305 4.320 -0.011 0.000 0.220 227 A C 2.129 179.506 177.584 -0.346 0.000 1.159 227 A CA 1.419 53.331 52.037 -0.207 0.000 0.656 227 A CB -0.494 18.441 19.000 -0.107 0.000 0.800 227 A HN 0.639 nan 8.150 nan 0.000 0.453 228 M N -1.965 117.466 119.600 -0.280 0.000 2.216 228 M HA 0.096 4.570 4.480 -0.011 0.000 0.264 228 M C 1.646 177.860 176.300 -0.142 0.000 1.080 228 M CA 1.212 56.364 55.300 -0.246 0.000 1.153 228 M CB -0.400 32.027 32.600 -0.289 0.000 1.356 228 M HN 0.464 nan 8.290 nan 0.000 0.432 229 F N 0.417 120.372 119.950 0.009 0.000 2.641 229 F HA -0.124 4.395 4.527 -0.013 0.000 0.298 229 F C 2.242 178.020 175.800 -0.038 0.000 1.146 229 F CA 0.135 58.141 58.000 0.010 0.000 1.464 229 F CB -0.270 38.749 39.000 0.032 0.000 1.101 229 F HN 0.214 nan 8.300 nan 0.000 0.585 230 E N -0.331 119.856 120.200 -0.021 0.000 2.028 230 E HA -0.094 4.249 4.350 -0.011 0.000 0.190 230 E C 0.890 177.484 176.600 -0.010 0.000 0.984 230 E CA 0.908 57.245 56.400 -0.106 0.000 0.800 230 E CB 0.083 29.564 29.700 -0.366 0.000 0.758 230 E HN 0.252 nan 8.360 nan 0.000 0.448 239 N N 0.710 119.453 118.700 0.071 0.000 2.878 239 N HA -0.199 4.534 4.740 -0.011 0.000 0.247 239 N C -1.077 174.470 175.510 0.062 0.000 1.021 239 N CA 1.343 54.404 53.050 0.017 0.000 0.873 239 N CB -0.633 37.848 38.487 -0.010 0.000 1.128 239 N HN 0.719 nan 8.380 nan 0.000 0.571 240 R N 0.465 121.037 120.500 0.120 0.000 2.605 240 R HA 0.456 4.790 4.340 -0.011 0.000 0.291 240 R C -1.595 174.802 176.300 0.161 0.000 1.226 240 R CA -0.549 55.622 56.100 0.118 0.000 0.981 240 R CB 0.863 31.208 30.300 0.076 0.000 1.215 240 R HN 0.020 nan 8.270 nan 0.000 0.428 241 V N 0.816 120.847 119.914 0.195 0.000 2.540 241 V HA 0.582 4.695 4.120 -0.011 0.000 0.302 241 V C -0.303 175.885 176.094 0.158 0.000 1.035 241 V CA -0.913 61.510 62.300 0.204 0.000 0.873 241 V CB 1.603 33.600 31.823 0.291 0.000 0.992 241 V HN 0.788 nan 8.190 nan 0.000 0.428 242 E N 4.200 124.474 120.200 0.123 0.000 2.134 242 E HA 0.662 5.005 4.350 -0.011 0.000 0.278 242 E C -1.238 175.420 176.600 0.096 0.000 0.959 242 E CA -0.858 55.592 56.400 0.082 0.000 0.783 242 E CB 1.851 31.583 29.700 0.053 0.000 1.095 242 E HN 0.592 nan 8.360 nan 0.000 0.399 243 I N 3.688 124.294 120.570 0.059 0.000 2.352 243 I HA 0.092 4.255 4.170 -0.011 0.000 0.290 243 I C 0.423 176.575 176.117 0.059 0.000 1.036 243 I CA -0.204 61.150 61.300 0.090 0.000 1.336 243 I CB 0.709 38.709 38.000 -0.001 0.000 1.407 243 I HN 0.586 nan 8.210 nan 0.000 0.497 244 N N 5.156 123.911 118.700 0.092 0.000 2.282 244 N HA 0.100 4.833 4.740 -0.011 0.000 0.240 244 N C -0.242 175.315 175.510 0.078 0.000 1.182 244 N CA 0.176 53.266 53.050 0.066 0.000 0.874 244 N CB 0.768 39.286 38.487 0.051 0.000 1.126 244 N HN 0.656 nan 8.380 nan 0.000 0.516 245 D N -0.935 119.535 120.400 0.117 0.000 2.525 245 D HA 0.099 4.732 4.640 -0.011 0.000 0.231 245 D C 0.158 176.543 176.300 0.141 0.000 1.216 245 D CA 0.094 54.164 54.000 0.116 0.000 0.813 245 D CB 0.799 41.665 40.800 0.110 0.000 1.108 245 D HN -0.203 nan 8.370 nan 0.000 0.524 246 V N 1.175 121.183 119.914 0.157 0.000 2.709 246 V HA 0.243 4.356 4.120 -0.011 0.000 0.308 246 V C -0.183 175.994 176.094 0.138 0.000 1.062 246 V CA -0.883 61.518 62.300 0.168 0.000 0.901 246 V CB 2.855 34.834 31.823 0.260 0.000 1.003 246 V HN -0.082 nan 8.190 nan 0.000 0.425 247 E N 4.193 124.470 120.200 0.128 0.000 2.354 247 E HA 0.221 4.564 4.350 -0.011 0.000 0.269 247 E C -1.732 174.975 176.600 0.178 0.000 1.036 247 E CA -1.819 54.653 56.400 0.121 0.000 0.876 247 E CB 1.377 31.134 29.700 0.095 0.000 1.009 247 E HN 0.332 nan 8.360 nan 0.000 0.416 248 P HA -0.252 nan 4.420 nan 0.000 0.217 248 P C 1.275 178.745 177.300 0.283 0.000 1.162 248 P CA 1.587 64.865 63.100 0.297 0.000 0.901 248 P CB 0.311 32.171 31.700 0.266 0.000 0.793 249 E N -0.475 119.839 120.200 0.190 0.000 2.038 249 E HA -0.166 4.178 4.350 -0.011 0.000 0.195 249 E C 1.814 178.484 176.600 0.117 0.000 1.000 249 E CA 1.609 58.093 56.400 0.141 0.000 0.803 249 E CB -0.375 29.384 29.700 0.099 0.000 0.750 249 E HN -0.030 nan 8.360 nan 0.000 0.448 250 V N 1.027 121.008 119.914 0.112 0.000 2.490 250 V HA -0.220 3.894 4.120 -0.011 0.000 0.250 250 V C 2.103 178.237 176.094 0.067 0.000 1.061 250 V CA 1.694 64.037 62.300 0.073 0.000 1.064 250 V CB -0.706 31.157 31.823 0.067 0.000 0.670 250 V HN 0.293 nan 8.190 nan 0.000 0.461 251 F N 1.556 121.495 119.950 -0.018 0.000 2.051 251 F HA -0.159 4.358 4.527 -0.017 0.000 0.296 251 F C 2.463 178.180 175.800 -0.139 0.000 1.122 251 F CA 1.773 59.726 58.000 -0.078 0.000 1.201 251 F CB -0.351 38.621 39.000 -0.047 0.000 0.978 251 F HN -0.038 nan 8.300 nan 0.000 0.472 252 K N -0.210 120.170 120.400 -0.035 0.000 2.228 252 K HA -0.270 4.044 4.320 -0.011 0.000 0.205 252 K C 1.904 178.447 176.600 -0.094 0.000 1.045 252 K CA 1.771 58.031 56.287 -0.046 0.000 0.931 252 K CB -0.353 32.205 32.500 0.097 0.000 0.727 252 K HN 0.312 nan 8.250 nan 0.000 0.458 253 E N 0.914 121.057 120.200 -0.096 0.000 2.170 253 E HA -0.034 4.310 4.350 -0.011 0.000 0.191 253 E C 1.782 178.297 176.600 -0.142 0.000 0.981 253 E CA 0.627 56.981 56.400 -0.076 0.000 0.830 253 E CB 0.035 29.715 29.700 -0.034 0.000 0.775 253 E HN 0.199 nan 8.360 nan 0.000 0.470 254 M N -0.690 118.757 119.600 -0.254 0.000 2.349 254 M HA -0.060 4.413 4.480 -0.011 0.000 0.266 254 M C 1.084 177.181 176.300 -0.338 0.000 1.076 254 M CA 0.927 56.075 55.300 -0.255 0.000 1.126 254 M CB 0.125 32.545 32.600 -0.300 0.000 1.392 254 M HN 0.133 nan 8.290 nan 0.000 0.440 255 M N -0.632 118.562 119.600 -0.677 0.000 2.288 255 M HA -0.133 4.340 4.480 -0.011 0.000 0.266 255 M C 2.466 178.321 176.300 -0.742 0.000 1.072 255 M CA 0.877 55.621 55.300 -0.927 0.000 1.132 255 M CB -1.773 29.723 32.600 -1.840 0.000 1.386 255 M HN 0.551 nan 8.290 nan 0.000 0.432 256 C N 0.505 119.495 119.300 -0.515 0.000 2.425 256 C HA -0.207 4.247 4.460 -0.011 0.000 0.277 256 C C 2.742 177.687 174.990 -0.074 0.000 1.280 256 C CA 0.726 59.608 59.018 -0.227 0.000 1.744 256 C CB -1.264 26.460 27.740 -0.027 0.000 1.989 256 C HN 0.523 nan 8.230 nan 0.000 0.491 257 F N 1.266 121.113 119.950 -0.170 0.000 2.128 257 F HA 0.061 4.580 4.527 -0.014 0.000 0.295 257 F C 2.012 177.761 175.800 -0.085 0.000 1.100 257 F CA 1.809 59.747 58.000 -0.102 0.000 1.260 257 F CB -0.521 38.418 39.000 -0.101 0.000 1.009 257 F HN 0.167 nan 8.300 nan 0.000 0.476 258 I N -0.540 120.021 120.570 -0.015 0.000 2.185 258 I HA -0.386 3.777 4.170 -0.011 0.000 0.246 258 I C 1.952 177.939 176.117 -0.217 0.000 1.088 258 I CA 1.680 62.913 61.300 -0.111 0.000 1.347 258 I CB -0.621 37.348 38.000 -0.052 0.000 1.041 258 I HN 0.184 nan 8.210 nan 0.000 0.415 259 Y N 0.173 120.289 120.300 -0.306 0.000 2.475 259 Y HA -0.097 4.451 4.550 -0.004 0.000 0.289 259 Y C 2.523 178.298 175.900 -0.207 0.000 1.121 259 Y CA 1.330 59.295 58.100 -0.226 0.000 1.257 259 Y CB -0.293 38.066 38.460 -0.167 0.000 1.026 259 Y HN 0.300 nan 8.280 nan 0.000 0.555 260 T N -6.219 108.269 114.554 -0.110 0.000 3.041 260 T HA 0.377 4.720 4.350 -0.011 0.000 0.276 260 T C 1.572 176.122 174.700 -0.250 0.000 0.948 260 T CA 0.340 62.361 62.100 -0.131 0.000 0.885 260 T CB 0.188 69.031 68.868 -0.041 0.000 1.175 260 T HN 0.270 nan 8.240 nan 0.000 0.529 261 G N 1.686 110.158 108.800 -0.546 0.000 2.153 261 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.252 261 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.252 261 G C -0.211 174.562 174.900 -0.212 0.000 0.994 261 G CA 0.466 45.156 45.100 -0.684 0.000 0.698 261 G HN 0.752 nan 8.290 nan 0.000 0.521 262 K N -0.757 119.612 120.400 -0.052 0.000 2.469 262 K HA 0.761 5.075 4.320 -0.011 0.000 0.254 262 K C -0.503 176.218 176.600 0.202 0.000 0.939 262 K CA -0.280 56.077 56.287 0.118 0.000 0.812 262 K CB 2.432 34.957 32.500 0.043 0.000 1.301 262 K HN 0.727 nan 8.250 nan 0.000 0.433 263 A N 3.110 126.037 122.820 0.177 0.000 2.815 263 A HA 0.384 4.697 4.320 -0.011 0.000 0.318 263 A C -2.336 175.283 177.584 0.059 0.000 1.186 263 A CA -1.314 50.791 52.037 0.113 0.000 0.754 263 A CB 0.503 19.547 19.000 0.073 0.000 1.151 263 A HN 0.452 nan 8.150 nan 0.000 0.452 264 P HA -0.133 nan 4.420 nan 0.000 0.215 264 P C 0.633 177.948 177.300 0.025 0.000 1.153 264 P CA 1.487 64.608 63.100 0.035 0.000 0.853 264 P CB 0.166 31.888 31.700 0.036 0.000 0.788 265 N N -1.482 117.231 118.700 0.022 0.000 2.268 265 N HA 0.113 4.846 4.740 -0.011 0.000 0.204 265 N C 1.321 176.833 175.510 0.004 0.000 1.124 265 N CA -0.203 52.856 53.050 0.015 0.000 0.838 265 N CB -0.624 37.874 38.487 0.019 0.000 0.994 265 N HN 0.030 nan 8.380 nan 0.000 0.489 266 L N 0.690 121.912 121.223 -0.002 0.000 2.010 266 L HA -0.319 4.014 4.340 -0.011 0.000 0.219 266 L C 1.222 178.080 176.870 -0.020 0.000 1.077 266 L CA 1.777 56.605 54.840 -0.020 0.000 0.773 266 L CB -0.169 41.874 42.059 -0.026 0.000 0.892 266 L HN 0.275 nan 8.230 nan 0.000 0.436 267 D N -0.082 120.311 120.400 -0.011 0.000 2.133 267 D HA -0.247 4.386 4.640 -0.011 0.000 0.195 267 D C 1.881 178.175 176.300 -0.009 0.000 0.997 267 D CA 1.650 55.643 54.000 -0.011 0.000 0.840 267 D CB -0.242 40.555 40.800 -0.005 0.000 0.947 267 D HN 0.518 nan 8.370 nan 0.000 0.452 268 K N 0.090 120.488 120.400 -0.003 0.000 2.555 268 K HA 0.034 4.348 4.320 -0.011 0.000 0.193 268 K C 1.370 177.969 176.600 -0.002 0.000 1.032 268 K CA 0.404 56.691 56.287 0.001 0.000 1.004 268 K CB 0.034 32.538 32.500 0.008 0.000 0.804 268 K HN 0.347 nan 8.250 nan 0.000 0.496 269 M N -4.295 115.299 119.600 -0.010 0.000 4.752 269 M HA 0.366 4.840 4.480 -0.011 0.000 0.582 269 M C 0.630 176.912 176.300 -0.030 0.000 2.135 269 M CA -0.251 55.041 55.300 -0.013 0.000 0.515 269 M CB 0.652 33.249 32.600 -0.005 0.000 1.472 269 M HN -0.145 nan 8.290 nan 0.000 0.624 270 A N 1.593 124.392 122.820 -0.035 0.000 1.948 270 A HA -0.217 4.096 4.320 -0.011 0.000 0.220 270 A C 1.901 179.449 177.584 -0.059 0.000 1.177 270 A CA 2.582 54.588 52.037 -0.051 0.000 0.636 270 A CB -0.556 18.416 19.000 -0.046 0.000 0.815 270 A HN 0.816 nan 8.150 nan 0.000 0.449 271 D N -0.126 120.248 120.400 -0.044 0.000 2.117 271 D HA -0.167 4.466 4.640 -0.011 0.000 0.198 271 D C 0.991 177.249 176.300 -0.071 0.000 0.982 271 D CA 1.498 55.471 54.000 -0.046 0.000 0.828 271 D CB -0.768 40.021 40.800 -0.018 0.000 0.967 271 D HN 0.371 nan 8.370 nan 0.000 0.464 272 D N -0.162 120.208 120.400 -0.050 0.000 2.183 272 D HA -0.052 4.581 4.640 -0.011 0.000 0.203 272 D C 2.049 178.306 176.300 -0.071 0.000 0.969 272 D CA 0.210 54.181 54.000 -0.048 0.000 0.842 272 D CB -0.042 40.753 40.800 -0.007 0.000 0.957 272 D HN 0.150 nan 8.370 nan 0.000 0.484 273 L N 0.669 121.845 121.223 -0.077 0.000 2.313 273 L HA 0.001 4.334 4.340 -0.011 0.000 0.214 273 L C 1.905 178.690 176.870 -0.141 0.000 1.119 273 L CA 0.747 55.528 54.840 -0.098 0.000 0.809 273 L CB -0.311 41.687 42.059 -0.101 0.000 0.933 273 L HN -0.044 nan 8.230 nan 0.000 0.449 274 L N -0.555 120.572 121.223 -0.161 0.000 2.044 274 L HA 0.026 4.359 4.340 -0.011 0.000 0.205 274 L C 2.512 179.196 176.870 -0.311 0.000 1.075 274 L CA 1.889 56.608 54.840 -0.201 0.000 0.747 274 L CB -0.884 41.069 42.059 -0.176 0.000 0.903 274 L HN 0.188 nan 8.230 nan 0.000 0.435 275 A N -0.312 122.244 122.820 -0.440 0.000 1.908 275 A HA -0.176 4.138 4.320 -0.011 0.000 0.218 275 A C 2.423 179.877 177.584 -0.216 0.000 1.181 275 A CA 2.067 53.741 52.037 -0.605 0.000 0.627 275 A CB -1.212 17.558 19.000 -0.384 0.000 0.818 275 A HN 0.584 nan 8.150 nan 0.000 0.445 276 A N -0.344 122.420 122.820 -0.092 0.000 1.873 276 A HA 0.237 4.550 4.320 -0.011 0.000 0.215 276 A C 2.518 180.144 177.584 0.070 0.000 1.186 276 A CA 1.920 53.993 52.037 0.061 0.000 0.616 276 A CB -1.056 17.974 19.000 0.051 0.000 0.823 276 A HN 1.095 nan 8.150 nan 0.000 0.442 277 A N 0.013 122.799 122.820 -0.057 0.000 1.940 277 A HA -0.211 4.102 4.320 -0.011 0.000 0.219 277 A C 1.829 179.380 177.584 -0.054 0.000 1.176 277 A CA 2.271 54.258 52.037 -0.082 0.000 0.631 277 A CB -0.629 18.263 19.000 -0.181 0.000 0.814 277 A HN 0.570 nan 8.150 nan 0.000 0.446 278 D N -0.652 119.703 120.400 -0.075 0.000 2.123 278 D HA -0.145 4.488 4.640 -0.011 0.000 0.200 278 D C 1.950 178.205 176.300 -0.076 0.000 0.976 278 D CA 1.367 55.336 54.000 -0.051 0.000 0.831 278 D CB -0.104 40.693 40.800 -0.005 0.000 0.974 278 D HN 0.201 nan 8.370 nan 0.000 0.469 279 K N -0.422 119.915 120.400 -0.106 0.000 2.148 279 K HA -0.127 4.186 4.320 -0.011 0.000 0.204 279 K C 0.514 176.775 176.600 -0.565 0.000 1.050 279 K CA 0.849 56.963 56.287 -0.290 0.000 0.942 279 K CB -0.247 32.069 32.500 -0.306 0.000 0.724 279 K HN 0.332 nan 8.250 nan 0.000 0.446 280 Y N 0.246 120.452 120.300 -0.156 0.000 2.708 280 Y HA 0.358 4.903 4.550 -0.008 0.000 0.287 280 Y C 0.422 176.219 175.900 -0.172 0.000 1.145 280 Y CA 0.041 57.991 58.100 -0.249 0.000 1.249 280 Y CB 0.037 38.308 38.460 -0.315 0.000 1.152 280 Y HN 0.090 nan 8.280 nan 0.000 0.532 281 A N 1.055 123.832 122.820 -0.072 0.000 2.415 281 A HA -0.231 4.082 4.320 -0.011 0.000 0.292 281 A C -0.268 177.322 177.584 0.010 0.000 1.452 281 A CA 0.692 52.706 52.037 -0.038 0.000 0.750 281 A CB -1.908 17.062 19.000 -0.050 0.000 1.099 281 A HN 0.563 nan 8.150 nan 0.000 0.391 282 L N -0.119 121.109 121.223 0.007 0.000 2.603 282 L HA 0.425 4.758 4.340 -0.011 0.000 0.242 282 L C 1.720 178.571 176.870 -0.030 0.000 1.169 282 L CA 0.125 54.981 54.840 0.027 0.000 1.029 282 L CB -0.061 41.997 42.059 -0.002 0.000 1.361 282 L HN 0.781 nan 8.230 nan 0.000 0.439 283 E N 1.845 122.049 120.200 0.006 0.000 2.068 283 E HA -0.327 4.016 4.350 -0.011 0.000 0.207 283 E C 2.109 178.700 176.600 -0.015 0.000 1.032 283 E CA 2.375 58.772 56.400 -0.005 0.000 0.839 283 E CB -0.366 29.343 29.700 0.014 0.000 0.758 283 E HN 0.662 nan 8.360 nan 0.000 0.457 284 R N -0.628 119.897 120.500 0.041 0.000 2.105 284 R HA -0.063 4.271 4.340 -0.011 0.000 0.239 284 R C 2.513 178.765 176.300 -0.080 0.000 1.135 284 R CA 1.705 57.841 56.100 0.060 0.000 0.967 284 R CB -0.411 30.022 30.300 0.221 0.000 0.861 284 R HN 0.444 nan 8.270 nan 0.000 0.442 285 L N 1.162 122.178 121.223 -0.345 0.000 2.217 285 L HA -0.055 4.278 4.340 -0.011 0.000 0.211 285 L C 2.085 178.754 176.870 -0.334 0.000 1.107 285 L CA 1.724 56.160 54.840 -0.672 0.000 0.783 285 L CB -0.361 40.913 42.059 -1.307 0.000 0.919 285 L HN 0.087 nan 8.230 nan 0.000 0.442 286 K N -1.022 119.251 120.400 -0.212 0.000 2.002 286 K HA -0.129 4.184 4.320 -0.011 0.000 0.209 286 K C 1.846 178.386 176.600 -0.100 0.000 1.048 286 K CA 1.986 58.192 56.287 -0.134 0.000 0.930 286 K CB -0.144 32.305 32.500 -0.084 0.000 0.714 286 K HN 0.254 nan 8.250 nan 0.000 0.438 287 V N 1.322 121.191 119.914 -0.075 0.000 2.490 287 V HA -0.248 3.865 4.120 -0.011 0.000 0.250 287 V C 2.320 178.382 176.094 -0.052 0.000 1.061 287 V CA 1.767 64.038 62.300 -0.048 0.000 1.064 287 V CB -0.446 31.362 31.823 -0.024 0.000 0.670 287 V HN 0.401 nan 8.190 nan 0.000 0.461 288 M N -1.107 118.449 119.600 -0.073 0.000 2.279 288 M HA -0.174 4.299 4.480 -0.011 0.000 0.264 288 M C 2.112 178.369 176.300 -0.072 0.000 1.062 288 M CA 1.465 56.727 55.300 -0.062 0.000 1.099 288 M CB -0.471 32.082 32.600 -0.077 0.000 1.394 288 M HN 0.444 nan 8.290 nan 0.000 0.426 289 C N -0.350 118.893 119.300 -0.096 0.000 2.518 289 C HA 0.006 4.459 4.460 -0.011 0.000 0.283 289 C C 2.327 177.279 174.990 -0.063 0.000 1.351 289 C CA 0.197 59.164 59.018 -0.086 0.000 1.745 289 C CB -0.664 27.010 27.740 -0.111 0.000 2.107 289 C HN 0.524 nan 8.230 nan 0.000 0.502 290 E N 1.173 121.340 120.200 -0.056 0.000 2.118 290 E HA -0.272 4.071 4.350 -0.011 0.000 0.195 290 E C 1.479 178.057 176.600 -0.036 0.000 0.992 290 E CA 1.677 58.054 56.400 -0.039 0.000 0.804 290 E CB -0.184 29.498 29.700 -0.030 0.000 0.741 290 E HN 0.600 nan 8.360 nan 0.000 0.458 291 D N 0.220 120.600 120.400 -0.035 0.000 2.123 291 D HA -0.081 4.553 4.640 -0.011 0.000 0.200 291 D C 1.899 178.180 176.300 -0.031 0.000 0.976 291 D CA 1.402 55.385 54.000 -0.028 0.000 0.831 291 D CB -0.036 40.752 40.800 -0.020 0.000 0.974 291 D HN 0.120 nan 8.370 nan 0.000 0.469 292 A N 0.320 123.119 122.820 -0.036 0.000 1.877 292 A HA -0.098 4.215 4.320 -0.011 0.000 0.216 292 A C 2.474 180.033 177.584 -0.042 0.000 1.186 292 A CA 1.193 53.209 52.037 -0.035 0.000 0.620 292 A CB -0.958 18.020 19.000 -0.036 0.000 0.822 292 A HN 0.364 nan 8.150 nan 0.000 0.443 293 L N -0.862 120.333 121.223 -0.047 0.000 2.046 293 L HA -0.241 4.092 4.340 -0.011 0.000 0.208 293 L C 2.849 179.676 176.870 -0.073 0.000 1.077 293 L CA 1.413 56.219 54.840 -0.056 0.000 0.747 293 L CB -0.654 41.375 42.059 -0.050 0.000 0.896 293 L HN 0.695 nan 8.230 nan 0.000 0.432 294 C N -0.530 118.732 119.300 -0.063 0.000 2.413 294 C HA -0.152 4.301 4.460 -0.011 0.000 0.276 294 C C 3.009 177.950 174.990 -0.082 0.000 1.248 294 C CA 1.416 60.390 59.018 -0.073 0.000 1.742 294 C CB -0.620 27.093 27.740 -0.044 0.000 2.017 294 C HN 0.494 nan 8.230 nan 0.000 0.481 295 S N 1.030 116.696 115.700 -0.058 0.000 2.555 295 S HA -0.025 4.438 4.470 -0.011 0.000 0.230 295 S C 1.197 175.762 174.600 -0.059 0.000 0.978 295 S CA 0.757 58.929 58.200 -0.046 0.000 0.934 295 S CB -0.385 62.800 63.200 -0.026 0.000 0.766 295 S HN 0.719 nan 8.310 nan 0.000 0.533 296 N N 0.789 119.438 118.700 -0.085 0.000 2.205 296 N HA 0.252 4.985 4.740 -0.011 0.000 0.201 296 N C -0.267 175.147 175.510 -0.160 0.000 1.128 296 N CA -0.029 52.967 53.050 -0.091 0.000 0.867 296 N CB 0.128 38.574 38.487 -0.069 0.000 0.996 296 N HN 0.345 nan 8.380 nan 0.000 0.503 297 L N 1.742 122.812 121.223 -0.255 0.000 2.559 297 L HA -0.018 4.315 4.340 -0.011 0.000 0.274 297 L C 0.815 177.339 176.870 -0.578 0.000 1.205 297 L CA 0.331 54.869 54.840 -0.504 0.000 0.907 297 L CB 0.187 41.797 42.059 -0.748 0.000 1.153 297 L HN 0.139 nan 8.230 nan 0.000 0.490 298 S N 1.424 116.851 115.700 -0.454 0.000 2.732 298 S HA 0.483 4.946 4.470 -0.011 0.000 0.293 298 S C 0.841 175.432 174.600 -0.016 0.000 1.159 298 S CA -0.739 57.366 58.200 -0.158 0.000 0.847 298 S CB 1.423 64.594 63.200 -0.049 0.000 1.169 298 S HN 0.193 nan 8.310 nan 0.000 0.501 299 V N 0.602 120.582 119.914 0.111 0.000 2.233 299 V HA -0.026 4.087 4.120 -0.011 0.000 0.247 299 V C 2.691 178.818 176.094 0.054 0.000 1.050 299 V CA 2.500 64.849 62.300 0.082 0.000 1.010 299 V CB -1.998 29.843 31.823 0.029 0.000 0.637 299 V HN 1.060 nan 8.190 nan 0.000 0.444 300 E N 1.733 121.950 120.200 0.028 0.000 2.321 300 E HA 0.062 4.405 4.350 -0.011 0.000 0.189 300 E C 1.042 177.642 176.600 0.000 0.000 1.125 300 E CA 0.614 57.024 56.400 0.017 0.000 1.005 300 E CB -0.954 28.756 29.700 0.016 0.000 1.140 300 E HN 0.897 nan 8.360 nan 0.000 0.457 301 N N -2.608 116.082 118.700 -0.016 0.000 1.885 301 N HA 0.198 4.931 4.740 -0.011 0.000 0.229 301 N C 1.577 177.055 175.510 -0.053 0.000 1.411 301 N CA 0.873 53.901 53.050 -0.037 0.000 0.790 301 N CB -0.509 37.943 38.487 -0.058 0.000 1.064 301 N HN 0.297 nan 8.380 nan 0.000 0.492 302 A N 1.033 123.821 122.820 -0.053 0.000 2.024 302 A HA 0.250 4.563 4.320 -0.011 0.000 0.220 302 A C 2.371 179.961 177.584 0.009 0.000 1.164 302 A CA 1.955 53.965 52.037 -0.045 0.000 0.643 302 A CB -0.846 18.196 19.000 0.071 0.000 0.806 302 A HN 0.512 nan 8.150 nan 0.000 0.451 303 A N -0.151 122.683 122.820 0.023 0.000 1.873 303 A HA -0.124 4.189 4.320 -0.011 0.000 0.215 303 A C 1.956 179.546 177.584 0.010 0.000 1.186 303 A CA 1.640 53.692 52.037 0.025 0.000 0.616 303 A CB -0.396 18.619 19.000 0.026 0.000 0.823 303 A HN 0.459 nan 8.150 nan 0.000 0.442 304 E N 0.339 120.540 120.200 0.002 0.000 2.023 304 E HA -0.173 4.170 4.350 -0.011 0.000 0.196 304 E C 1.976 178.575 176.600 -0.003 0.000 1.003 304 E CA 1.373 57.772 56.400 -0.001 0.000 0.809 304 E CB -0.664 29.033 29.700 -0.005 0.000 0.755 304 E HN 0.716 nan 8.360 nan 0.000 0.449 305 I N 0.990 121.550 120.570 -0.018 0.000 2.454 305 I HA -0.237 3.926 4.170 -0.011 0.000 0.254 305 I C 2.417 178.529 176.117 -0.008 0.000 1.156 305 I CA 0.385 61.672 61.300 -0.021 0.000 1.433 305 I CB -0.228 37.739 38.000 -0.055 0.000 1.082 305 I HN 0.058 nan 8.210 nan 0.000 0.432 306 L N 1.210 122.431 121.223 -0.003 0.000 2.027 306 L HA -0.129 4.204 4.340 -0.011 0.000 0.206 306 L C 2.317 179.189 176.870 0.004 0.000 1.074 306 L CA 1.801 56.645 54.840 0.007 0.000 0.745 306 L CB -0.512 41.559 42.059 0.019 0.000 0.898 306 L HN 0.092 nan 8.230 nan 0.000 0.433 307 I N -0.977 119.594 120.570 0.003 0.000 2.151 307 I HA -0.321 3.843 4.170 -0.011 0.000 0.243 307 I C 2.384 178.496 176.117 -0.008 0.000 1.080 307 I CA 0.868 62.164 61.300 -0.006 0.000 1.339 307 I CB -0.528 37.469 38.000 -0.003 0.000 1.039 307 I HN 0.271 nan 8.210 nan 0.000 0.409 308 L N 0.813 122.049 121.223 0.021 0.000 2.013 308 L HA -0.261 4.073 4.340 -0.011 0.000 0.212 308 L C 2.821 179.738 176.870 0.078 0.000 1.073 308 L CA 2.461 57.347 54.840 0.077 0.000 0.753 308 L CB -1.681 40.432 42.059 0.091 0.000 0.890 308 L HN 0.292 nan 8.230 nan 0.000 0.432 309 A N -0.849 121.995 122.820 0.040 0.000 1.933 309 A HA -0.197 4.116 4.320 -0.011 0.000 0.218 309 A C 1.957 179.540 177.584 -0.001 0.000 1.175 309 A CA 1.663 53.719 52.037 0.030 0.000 0.628 309 A CB -0.413 18.596 19.000 0.015 0.000 0.814 309 A HN 0.442 nan 8.150 nan 0.000 0.444 310 D N 0.041 120.426 120.400 -0.025 0.000 2.149 310 D HA -0.068 4.565 4.640 -0.011 0.000 0.201 310 D C 1.929 178.172 176.300 -0.095 0.000 0.972 310 D CA 0.955 54.928 54.000 -0.045 0.000 0.835 310 D CB -0.176 40.600 40.800 -0.039 0.000 0.966 310 D HN 0.468 nan 8.370 nan 0.000 0.476 311 L N 0.145 121.265 121.223 -0.171 0.000 2.156 311 L HA -0.080 4.253 4.340 -0.011 0.000 0.208 311 L C 1.531 178.104 176.870 -0.494 0.000 1.095 311 L CA 0.921 55.549 54.840 -0.354 0.000 0.770 311 L CB -0.201 41.557 42.059 -0.502 0.000 0.914 311 L HN 0.095 nan 8.230 nan 0.000 0.439 312 H N -0.740 118.316 119.070 -0.024 0.000 2.487 312 H HA 0.246 4.796 4.556 -0.010 0.000 0.290 312 H C 0.440 175.750 175.328 -0.030 0.000 1.081 312 H CA -0.209 55.821 56.048 -0.029 0.000 1.116 312 H CB 0.522 30.266 29.762 -0.030 0.000 1.560 312 H HN 0.096 nan 8.280 nan 0.000 0.548 313 S N 1.033 116.743 115.700 0.016 0.000 3.405 313 S HA -0.182 4.281 4.470 -0.011 0.000 0.373 313 S C 0.603 175.216 174.600 0.021 0.000 0.939 313 S CA 0.401 58.606 58.200 0.008 0.000 1.295 313 S CB -1.240 61.959 63.200 -0.000 0.000 0.919 313 S HN 0.660 nan 8.310 nan 0.000 0.535 314 A N 1.371 124.206 122.820 0.025 0.000 2.880 314 A HA 0.461 4.774 4.320 -0.011 0.000 0.328 314 A C 1.126 178.714 177.584 0.007 0.000 1.440 314 A CA -0.638 51.410 52.037 0.017 0.000 1.068 314 A CB 0.240 19.255 19.000 0.024 0.000 1.163 314 A HN 0.469 nan 8.150 nan 0.000 0.510 315 D N 1.144 121.545 120.400 0.002 0.000 2.156 315 D HA -0.267 4.367 4.640 -0.011 0.000 0.190 315 D C 1.739 178.040 176.300 0.001 0.000 0.998 315 D CA 1.929 55.929 54.000 0.001 0.000 0.842 315 D CB -0.275 40.524 40.800 -0.001 0.000 0.974 315 D HN 0.734 nan 8.370 nan 0.000 0.447 316 Q N -0.169 119.631 119.800 -0.001 0.000 2.045 316 Q HA -0.165 4.169 4.340 -0.011 0.000 0.206 316 Q C 2.438 178.437 176.000 -0.001 0.000 0.991 316 Q CA 0.922 56.724 55.803 -0.001 0.000 0.851 316 Q CB -0.372 28.364 28.738 -0.004 0.000 0.911 316 Q HN 0.195 nan 8.270 nan 0.000 0.418 317 L N 1.359 122.580 121.223 -0.004 0.000 2.083 317 L HA -0.187 4.146 4.340 -0.011 0.000 0.209 317 L C 2.267 179.138 176.870 0.001 0.000 1.083 317 L CA 1.856 56.692 54.840 -0.007 0.000 0.752 317 L CB -0.427 41.625 42.059 -0.011 0.000 0.899 317 L HN 0.063 nan 8.230 nan 0.000 0.433 318 K N -1.378 119.025 120.400 0.006 0.000 2.057 318 K HA -0.170 4.143 4.320 -0.011 0.000 0.207 318 K C 1.829 178.441 176.600 0.019 0.000 1.049 318 K CA 1.934 58.227 56.287 0.011 0.000 0.931 318 K CB -0.175 32.330 32.500 0.008 0.000 0.714 318 K HN 0.450 nan 8.250 nan 0.000 0.440 319 T N 1.502 116.066 114.554 0.017 0.000 2.643 319 T HA -0.151 4.192 4.350 -0.011 0.000 0.264 319 T C 1.778 176.501 174.700 0.038 0.000 1.045 319 T CA 1.178 63.292 62.100 0.023 0.000 1.155 319 T CB -0.275 68.601 68.868 0.014 0.000 0.863 319 T HN 0.290 nan 8.240 nan 0.000 0.420 320 Q N 0.767 120.586 119.800 0.031 0.000 2.197 320 Q HA -0.110 4.223 4.340 -0.011 0.000 0.207 320 Q C 2.589 178.638 176.000 0.082 0.000 0.984 320 Q CA 1.609 57.440 55.803 0.047 0.000 0.869 320 Q CB -0.505 28.244 28.738 0.017 0.000 0.906 320 Q HN 0.612 nan 8.270 nan 0.000 0.426 321 A N 0.017 122.871 122.820 0.057 0.000 1.930 321 A HA -0.037 4.276 4.320 -0.011 0.000 0.215 321 A C 2.421 180.092 177.584 0.144 0.000 1.176 321 A CA 0.842 52.922 52.037 0.072 0.000 0.632 321 A CB -0.375 18.637 19.000 0.020 0.000 0.819 321 A HN 0.173 nan 8.150 nan 0.000 0.445 322 V N 1.003 120.979 119.914 0.103 0.000 2.223 322 V HA -0.265 3.848 4.120 -0.011 0.000 0.244 322 V C 2.139 178.314 176.094 0.135 0.000 1.045 322 V CA 2.426 64.787 62.300 0.101 0.000 1.000 322 V CB -1.000 30.860 31.823 0.061 0.000 0.635 322 V HN 0.505 nan 8.190 nan 0.000 0.445 323 D N -0.525 119.947 120.400 0.120 0.000 2.239 323 D HA -0.234 4.399 4.640 -0.011 0.000 0.202 323 D C 1.748 178.164 176.300 0.193 0.000 0.993 323 D CA 1.470 55.541 54.000 0.118 0.000 0.874 323 D CB -0.361 40.487 40.800 0.080 0.000 0.922 323 D HN 0.519 nan 8.370 nan 0.000 0.464 324 F N 0.520 120.531 119.950 0.103 0.000 2.234 324 F HA 0.034 4.555 4.527 -0.010 0.000 0.296 324 F C 2.013 177.975 175.800 0.271 0.000 1.089 324 F CA 0.711 58.824 58.000 0.188 0.000 1.343 324 F CB 0.033 39.100 39.000 0.112 0.000 1.040 324 F HN -0.127 nan 8.300 nan 0.000 0.498 325 I N 0.518 121.299 120.570 0.351 0.000 2.179 325 I HA -0.341 3.822 4.170 -0.011 0.000 0.242 325 I C 1.948 178.145 176.117 0.133 0.000 1.088 325 I CA 1.205 62.644 61.300 0.231 0.000 1.357 325 I CB -0.718 37.387 38.000 0.174 0.000 1.051 325 I HN 0.179 nan 8.210 nan 0.000 0.409 326 N N 0.638 119.403 118.700 0.109 0.000 2.120 326 N HA -0.250 4.483 4.740 -0.011 0.000 0.188 326 N C 1.820 177.336 175.510 0.011 0.000 1.024 326 N CA 1.357 54.440 53.050 0.054 0.000 0.852 326 N CB -0.661 37.856 38.487 0.051 0.000 1.003 326 N HN 0.377 nan 8.380 nan 0.000 0.424 327 Y N 1.297 121.526 120.300 -0.118 0.000 2.716 327 Y HA -0.135 4.408 4.550 -0.011 0.000 0.302 327 Y C 0.850 176.456 175.900 -0.490 0.000 1.160 327 Y CA 1.226 59.158 58.100 -0.281 0.000 1.362 327 Y CB -0.237 38.023 38.460 -0.333 0.000 0.988 327 Y HN 0.227 nan 8.280 nan 0.000 0.546 328 H N -1.250 117.680 119.070 -0.234 0.000 2.750 328 H HA 0.421 4.970 4.556 -0.011 0.000 0.252 328 H C 0.970 176.218 175.328 -0.133 0.000 1.176 328 H CA 0.181 56.085 56.048 -0.240 0.000 0.987 328 H CB -0.048 29.577 29.762 -0.229 0.000 1.810 328 H HN 0.237 nan 8.280 nan 0.000 0.630 329 A N 0.000 122.795 122.820 -0.041 0.000 2.254 329 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 329 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 329 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486