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 2qu2_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXSEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWXAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHXXDEFRT AAVEGPFVXX XXXDcG 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.778 174.600 0.297 0.000 1.055 60 S CA 0.000 58.292 58.200 0.154 0.000 1.107 60 S CB 0.000 63.246 63.200 0.076 0.000 0.593 61 F N -0.793 119.205 119.950 0.080 0.000 2.544 61 F HA -0.380 4.140 4.527 -0.011 0.000 0.702 61 F C 1.964 177.807 175.800 0.072 0.000 0.487 61 F CA 2.099 60.153 58.000 0.090 0.000 0.774 61 F CB -1.690 37.367 39.000 0.095 0.000 1.639 61 F HN 0.309 nan 8.300 nan 0.000 0.268 62 V N -0.217 119.862 119.914 0.275 0.000 2.343 62 V HA -0.212 3.901 4.120 -0.011 0.000 0.247 62 V C 2.113 178.286 176.094 0.131 0.000 1.051 62 V CA 2.412 64.804 62.300 0.153 0.000 1.036 62 V CB -0.540 31.343 31.823 0.099 0.000 0.654 62 V HN 0.476 nan 8.190 nan 0.000 0.451 63 E N -0.034 120.254 120.200 0.148 0.000 2.204 63 E HA -0.101 4.242 4.350 -0.011 0.000 0.194 63 E C 2.046 178.745 176.600 0.166 0.000 0.989 63 E CA 1.119 57.609 56.400 0.149 0.000 0.824 63 E CB -0.055 29.730 29.700 0.141 0.000 0.756 63 E HN 0.609 nan 8.360 nan 0.000 0.477 64 M N 0.086 119.783 119.600 0.163 0.000 2.595 64 M HA 0.024 4.497 4.480 -0.011 0.000 0.248 64 M C 0.583 176.933 176.300 0.083 0.000 1.119 64 M CA -0.044 55.336 55.300 0.133 0.000 1.079 64 M CB 0.716 33.392 32.600 0.127 0.000 1.472 64 M HN -0.244 nan 8.290 nan 0.000 0.501 65 V N 1.924 121.882 119.914 0.074 0.000 2.637 65 V HA -0.065 4.048 4.120 -0.011 0.000 0.296 65 V C 0.562 176.659 176.094 0.006 0.000 1.046 65 V CA 0.627 62.949 62.300 0.036 0.000 1.066 65 V CB 0.845 32.688 31.823 0.034 0.000 0.968 65 V HN 0.554 nan 8.190 nan 0.000 0.483 66 D N 3.312 123.707 120.400 -0.009 0.000 2.837 66 D HA -0.187 4.447 4.640 -0.011 0.000 0.230 66 D C 0.898 177.169 176.300 -0.048 0.000 1.152 66 D CA 1.089 55.073 54.000 -0.027 0.000 0.736 66 D CB -0.793 39.988 40.800 -0.032 0.000 1.084 66 D HN 0.846 nan 8.370 nan 0.000 0.429 67 N N 0.148 118.830 118.700 -0.030 0.000 2.314 67 N HA 0.040 4.773 4.740 -0.011 0.000 0.200 67 N C 0.142 175.643 175.510 -0.015 0.000 1.135 67 N CA 0.100 53.132 53.050 -0.030 0.000 0.835 67 N CB -0.064 38.447 38.487 0.041 0.000 0.989 67 N HN 0.410 nan 8.380 nan 0.000 0.478 68 L N -0.318 120.886 121.223 -0.030 0.000 2.362 68 L HA 0.564 4.898 4.340 -0.011 0.000 0.271 68 L C 0.073 176.891 176.870 -0.087 0.000 1.002 68 L CA -0.789 54.026 54.840 -0.041 0.000 0.818 68 L CB 2.322 44.380 42.059 -0.002 0.000 1.298 68 L HN -0.092 nan 8.230 nan 0.000 0.420 69 R N 0.459 120.751 120.500 -0.347 0.000 2.837 69 R HA 0.885 5.218 4.340 -0.011 0.000 0.271 69 R C -0.884 174.911 176.300 -0.841 0.000 0.993 69 R CA -0.654 55.158 56.100 -0.480 0.000 0.931 69 R CB 2.660 32.711 30.300 -0.416 0.000 1.206 69 R HN 0.858 nan 8.270 nan 0.000 0.474 70 G N 1.494 109.990 108.800 -0.506 0.000 2.576 70 G HA2 0.316 4.269 3.960 -0.011 0.000 0.290 70 G HA3 0.316 4.269 3.960 -0.011 0.000 0.290 70 G C -1.834 172.951 174.900 -0.192 0.000 1.442 70 G CA -0.622 44.229 45.100 -0.415 0.000 0.792 70 G HN 0.207 nan 8.290 nan 0.000 0.491 71 K N 0.663 121.011 120.400 -0.086 0.000 2.221 71 K HA 0.572 4.885 4.320 -0.011 0.000 0.258 71 K C 0.288 176.832 176.600 -0.093 0.000 0.944 71 K CA -0.676 55.584 56.287 -0.044 0.000 0.823 71 K CB 1.806 34.321 32.500 0.024 0.000 1.113 71 K HN 0.532 nan 8.250 nan 0.000 0.431 72 S N 0.770 116.422 115.700 -0.079 0.000 2.626 72 S HA 0.109 4.572 4.470 -0.011 0.000 0.303 72 S C 1.290 175.864 174.600 -0.043 0.000 1.256 72 S CA 1.680 59.839 58.200 -0.069 0.000 1.069 72 S CB -0.420 62.767 63.200 -0.021 0.000 0.807 72 S HN 0.839 nan 8.310 nan 0.000 0.500 73 G N 4.041 112.813 108.800 -0.046 0.000 2.189 73 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.267 73 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.267 73 G C 0.433 175.332 174.900 -0.003 0.000 0.975 73 G CA 0.799 45.891 45.100 -0.014 0.000 0.644 73 G HN 0.750 nan 8.290 nan 0.000 0.537 74 Q N -0.141 119.656 119.800 -0.005 0.000 2.172 74 Q HA 0.472 4.806 4.340 -0.011 0.000 0.217 74 Q C 1.190 177.259 176.000 0.116 0.000 0.832 74 Q CA 0.351 56.207 55.803 0.088 0.000 1.010 74 Q CB 0.974 29.786 28.738 0.125 0.000 1.133 74 Q HN 1.594 nan 8.270 nan 0.000 0.489 75 G N 0.619 109.391 108.800 -0.047 0.000 2.685 75 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.387 75 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.387 75 G C -1.397 173.351 174.900 -0.253 0.000 1.324 75 G CA -0.956 44.083 45.100 -0.101 0.000 0.878 75 G HN 0.177 nan 8.290 nan 0.000 0.527 76 Y N 0.110 120.341 120.300 -0.116 0.000 2.406 76 Y HA 0.650 5.182 4.550 -0.030 0.000 0.340 76 Y C 0.439 176.249 175.900 -0.151 0.000 0.975 76 Y CA -0.533 57.460 58.100 -0.177 0.000 1.056 76 Y CB 2.017 40.386 38.460 -0.152 0.000 1.210 76 Y HN 0.823 nan 8.280 nan 0.000 0.448 77 Y N 0.510 120.859 120.300 0.082 0.000 2.598 77 Y HA 0.890 5.446 4.550 0.009 0.000 0.340 77 Y C -1.520 174.409 175.900 0.049 0.000 1.038 77 Y CA -1.655 56.464 58.100 0.031 0.000 1.100 77 Y CB 1.299 39.819 38.460 0.099 0.000 1.281 77 Y HN 0.382 nan 8.280 nan 0.000 0.488 78 V N 1.153 121.224 119.914 0.261 0.000 2.876 78 V HA 0.350 4.463 4.120 -0.011 0.000 0.312 78 V C -0.837 175.381 176.094 0.207 0.000 1.085 78 V CA -0.841 61.562 62.300 0.172 0.000 0.945 78 V CB 1.823 33.671 31.823 0.042 0.000 1.017 78 V HN 0.987 nan 8.190 nan 0.000 0.428 79 E N 5.018 125.341 120.200 0.205 0.000 2.354 79 E HA 0.522 4.866 4.350 -0.011 0.000 0.269 79 E C -0.846 175.818 176.600 0.106 0.000 1.036 79 E CA -0.219 56.286 56.400 0.174 0.000 0.876 79 E CB 1.017 30.840 29.700 0.206 0.000 1.009 79 E HN 0.693 nan 8.360 nan 0.000 0.416 80 M N 1.411 121.057 119.600 0.077 0.000 2.683 80 M HA 0.319 4.792 4.480 -0.011 0.000 0.274 80 M C -1.036 175.295 176.300 0.052 0.000 1.272 80 M CA -0.787 54.535 55.300 0.036 0.000 0.833 80 M CB 2.650 35.252 32.600 0.004 0.000 1.708 80 M HN 0.600 nan 8.290 nan 0.000 0.463 81 T N -0.831 113.749 114.554 0.043 0.000 2.893 81 T HA 0.862 5.205 4.350 -0.011 0.000 0.293 81 T C -1.141 173.597 174.700 0.063 0.000 1.027 81 T CA -0.767 61.364 62.100 0.052 0.000 0.988 81 T CB 1.608 70.501 68.868 0.042 0.000 1.043 81 T HN 0.421 nan 8.240 nan 0.000 0.461 82 V N 1.538 121.491 119.914 0.065 0.000 2.760 82 V HA 0.884 4.998 4.120 -0.011 0.000 0.309 82 V C 0.792 176.972 176.094 0.143 0.000 1.077 82 V CA 0.338 62.671 62.300 0.055 0.000 0.910 82 V CB 1.008 32.749 31.823 -0.137 0.000 1.008 82 V HN 1.716 nan 8.190 nan 0.000 0.424 83 G N 3.978 112.887 108.800 0.182 0.000 2.698 83 G HA2 0.032 3.986 3.960 -0.011 0.000 0.225 83 G HA3 0.032 3.986 3.960 -0.011 0.000 0.225 83 G C -0.447 174.542 174.900 0.148 0.000 1.345 83 G CA -0.219 45.022 45.100 0.234 0.000 0.871 83 G HN 1.155 nan 8.290 nan 0.000 0.540 84 S N 1.747 117.528 115.700 0.134 0.000 2.776 84 S HA 0.659 5.122 4.470 -0.011 0.000 0.284 84 S C -2.588 172.056 174.600 0.073 0.000 1.160 84 S CA -0.538 57.716 58.200 0.089 0.000 1.051 84 S CB 2.548 65.796 63.200 0.080 0.000 1.037 84 S HN 0.669 nan 8.310 nan 0.000 0.485 85 P HA 0.287 nan 4.420 nan 0.000 0.273 85 P C -2.727 174.610 177.300 0.062 0.000 1.250 85 P CA -1.344 61.785 63.100 0.048 0.000 0.793 85 P CB -0.405 31.314 31.700 0.032 0.000 1.011 86 P HA 0.070 nan 4.420 nan 0.000 0.262 86 P C -0.704 176.631 177.300 0.059 0.000 1.199 86 P CA 0.544 63.679 63.100 0.059 0.000 0.763 86 P CB 0.106 31.830 31.700 0.041 0.000 0.790 87 Q N 1.711 121.560 119.800 0.082 0.000 2.278 87 Q HA 0.297 4.630 4.340 -0.011 0.000 0.257 87 Q C -0.123 175.914 176.000 0.062 0.000 0.928 87 Q CA -0.317 55.532 55.803 0.076 0.000 0.932 87 Q CB 0.964 29.782 28.738 0.134 0.000 1.221 87 Q HN 0.355 nan 8.270 nan 0.000 0.434 88 T N 3.882 118.461 114.554 0.043 0.000 2.817 88 T HA 0.557 4.901 4.350 -0.011 0.000 0.293 88 T C -0.323 174.401 174.700 0.039 0.000 0.964 88 T CA -0.230 61.895 62.100 0.043 0.000 1.085 88 T CB 0.274 69.165 68.868 0.038 0.000 0.921 88 T HN 0.344 nan 8.240 nan 0.000 0.502 89 L N 3.038 124.290 121.223 0.049 0.000 2.506 89 L HA 0.470 4.803 4.340 -0.011 0.000 0.257 89 L C -0.709 176.192 176.870 0.052 0.000 0.964 89 L CA -1.261 53.604 54.840 0.042 0.000 0.836 89 L CB 2.170 44.261 42.059 0.052 0.000 1.384 89 L HN 0.426 nan 8.230 nan 0.000 0.410 90 N N 2.714 121.418 118.700 0.006 0.000 2.426 90 N HA 0.528 5.262 4.740 -0.011 0.000 0.275 90 N C -1.043 174.526 175.510 0.099 0.000 1.019 90 N CA -0.366 52.678 53.050 -0.010 0.000 0.941 90 N CB 1.946 40.170 38.487 -0.438 0.000 1.123 90 N HN 0.311 nan 8.380 nan 0.000 0.486 91 I N 2.642 123.313 120.570 0.169 0.000 2.418 91 I HA 0.230 4.394 4.170 -0.011 0.000 0.287 91 I C 0.172 176.329 176.117 0.067 0.000 1.008 91 I CA -0.945 60.440 61.300 0.142 0.000 1.104 91 I CB 1.335 39.414 38.000 0.131 0.000 1.264 91 I HN 0.302 nan 8.210 nan 0.000 0.438 92 L N 7.709 128.847 121.223 -0.142 0.000 2.513 92 L HA 0.092 4.425 4.340 -0.011 0.000 0.272 92 L C -0.104 176.612 176.870 -0.256 0.000 1.187 92 L CA 0.403 55.010 54.840 -0.388 0.000 0.895 92 L CB 0.565 41.971 42.059 -1.089 0.000 1.147 92 L HN 0.346 nan 8.230 nan 0.000 0.483 93 V N 5.535 125.340 119.914 -0.181 0.000 2.387 93 V HA 0.183 4.297 4.120 -0.011 0.000 0.260 93 V C -0.033 175.938 176.094 -0.205 0.000 1.054 93 V CA -0.228 61.951 62.300 -0.201 0.000 0.967 93 V CB 0.636 32.347 31.823 -0.187 0.000 1.036 93 V HN 0.711 nan 8.190 nan 0.000 0.481 94 D N 3.845 124.120 120.400 -0.208 0.000 2.454 94 D HA 0.180 4.813 4.640 -0.011 0.000 0.247 94 D C 1.094 177.332 176.300 -0.102 0.000 1.129 94 D CA -0.275 53.635 54.000 -0.151 0.000 0.877 94 D CB 1.973 42.681 40.800 -0.154 0.000 1.082 94 D HN 0.611 nan 8.370 nan 0.000 0.537 95 T N -0.058 114.458 114.554 -0.063 0.000 3.194 95 T HA 0.176 4.519 4.350 -0.011 0.000 0.251 95 T C 1.293 176.134 174.700 0.236 0.000 1.132 95 T CA 0.023 62.171 62.100 0.081 0.000 1.028 95 T CB 0.215 69.072 68.868 -0.019 0.000 0.976 95 T HN 0.291 nan 8.240 nan 0.000 0.535 96 G N 0.779 109.653 108.800 0.123 0.000 3.575 96 G HA2 0.485 4.439 3.960 -0.011 0.000 0.273 96 G HA3 0.485 4.439 3.960 -0.011 0.000 0.273 96 G C 0.098 175.068 174.900 0.117 0.000 1.053 96 G CA -0.001 45.203 45.100 0.173 0.000 0.803 96 G HN 0.726 nan 8.290 nan 0.000 0.528 97 S N -1.906 113.809 115.700 0.025 0.000 2.625 97 S HA 0.636 5.099 4.470 -0.011 0.000 0.271 97 S C -0.106 174.477 174.600 -0.029 0.000 1.161 97 S CA -0.396 57.797 58.200 -0.012 0.000 0.820 97 S CB 1.776 64.986 63.200 0.017 0.000 1.137 97 S HN -0.040 nan 8.310 nan 0.000 0.470 98 S N 0.168 115.866 115.700 -0.004 0.000 2.819 98 S HA 0.378 4.841 4.470 -0.011 0.000 0.249 98 S C -0.455 174.198 174.600 0.089 0.000 1.030 98 S CA -0.439 57.773 58.200 0.020 0.000 1.052 98 S CB -0.363 62.836 63.200 -0.002 0.000 1.017 98 S HN 0.672 nan 8.310 nan 0.000 0.576 99 N N 1.059 119.825 118.700 0.111 0.000 2.417 99 N HA 0.483 5.217 4.740 -0.011 0.000 0.300 99 N C -1.372 174.231 175.510 0.154 0.000 1.102 99 N CA -0.505 52.638 53.050 0.155 0.000 0.886 99 N CB 0.782 39.394 38.487 0.209 0.000 1.203 99 N HN 0.112 nan 8.380 nan 0.000 0.496 100 F N 2.255 122.208 119.950 0.005 0.000 2.303 100 F HA 0.651 5.169 4.527 -0.014 0.000 0.368 100 F C -0.611 175.134 175.800 -0.092 0.000 1.105 100 F CA -1.451 56.517 58.000 -0.054 0.000 1.153 100 F CB -0.456 38.546 39.000 0.003 0.000 1.362 100 F HN 0.440 nan 8.300 nan 0.000 0.511 101 A N 5.996 128.573 122.820 -0.405 0.000 2.331 101 A HA 0.806 5.119 4.320 -0.011 0.000 0.320 101 A C -1.210 176.080 177.584 -0.491 0.000 1.138 101 A CA -0.334 51.359 52.037 -0.573 0.000 0.790 101 A CB 1.184 19.549 19.000 -1.059 0.000 1.206 101 A HN 0.995 nan 8.150 nan 0.000 0.470 102 V N -0.082 119.603 119.914 -0.383 0.000 3.007 102 V HA 0.933 5.046 4.120 -0.011 0.000 0.311 102 V C 0.352 176.500 176.094 0.090 0.000 1.120 102 V CA -0.302 61.915 62.300 -0.139 0.000 0.980 102 V CB 1.273 32.917 31.823 -0.297 0.000 1.033 102 V HN 1.480 nan 8.190 nan 0.000 0.429 103 G N 1.155 110.125 108.800 0.283 0.000 2.380 103 G HA2 0.547 4.500 3.960 -0.011 0.000 0.242 103 G HA3 0.547 4.500 3.960 -0.011 0.000 0.242 103 G C 0.454 175.486 174.900 0.220 0.000 1.298 103 G CA 0.126 45.394 45.100 0.279 0.000 0.878 103 G HN 1.977 nan 8.290 nan 0.000 0.542 104 A N 1.128 124.035 122.820 0.145 0.000 2.624 104 A HA 0.779 5.092 4.320 -0.011 0.000 0.287 104 A C 0.587 178.121 177.584 -0.084 0.000 1.087 104 A CA 0.728 52.869 52.037 0.173 0.000 0.964 104 A CB 0.103 19.199 19.000 0.159 0.000 1.231 104 A HN 1.900 nan 8.150 nan 0.000 0.551 105 A N -0.014 122.540 122.820 -0.443 0.000 2.594 105 A HA 0.752 5.066 4.320 -0.011 0.000 0.295 105 A C -3.318 173.685 177.584 -0.970 0.000 1.071 105 A CA -1.399 50.208 52.037 -0.716 0.000 0.685 105 A CB 0.554 19.397 19.000 -0.262 0.000 1.285 105 A HN 0.012 nan 8.150 nan 0.000 0.405 106 P HA 0.309 nan 4.420 nan 0.000 0.265 106 P C -0.791 176.378 177.300 -0.217 0.000 1.187 106 P CA 0.970 63.782 63.100 -0.479 0.000 0.766 106 P CB 0.168 31.735 31.700 -0.222 0.000 0.820 107 H N 1.954 120.866 119.070 -0.264 0.000 3.046 107 H HA 0.306 4.855 4.556 -0.012 0.000 0.363 107 H C -2.124 173.050 175.328 -0.257 0.000 1.203 107 H CA -1.696 54.200 56.048 -0.254 0.000 1.169 107 H CB 1.452 31.029 29.762 -0.308 0.000 1.851 107 H HN 0.146 nan 8.280 nan 0.000 0.546 108 P HA -0.133 nan 4.420 nan 0.000 0.217 108 P C 0.408 177.563 177.300 -0.242 0.000 1.148 108 P CA 1.259 64.019 63.100 -0.566 0.000 0.828 108 P CB 0.142 31.347 31.700 -0.824 0.000 0.783 109 F N -2.205 117.737 119.950 -0.014 0.000 2.746 109 F HA 0.190 4.712 4.527 -0.008 0.000 0.297 109 F C 1.134 176.679 175.800 -0.424 0.000 1.113 109 F CA -0.606 57.303 58.000 -0.151 0.000 1.367 109 F CB -0.774 38.217 39.000 -0.015 0.000 1.111 109 F HN -0.184 nan 8.300 nan 0.000 0.590 110 L N 0.387 121.488 121.223 -0.202 0.000 2.265 110 L HA 0.209 4.542 4.340 -0.011 0.000 0.288 110 L C 0.605 177.353 176.870 -0.203 0.000 1.058 110 L CA 0.006 54.661 54.840 -0.309 0.000 0.809 110 L CB 0.909 42.786 42.059 -0.303 0.000 1.179 110 L HN 0.203 nan 8.230 nan 0.000 0.429 111 H N 2.380 121.431 119.070 -0.032 0.000 2.755 111 H HA 0.278 4.825 4.556 -0.014 0.000 0.273 111 H C 0.097 175.420 175.328 -0.008 0.000 1.055 111 H CA -0.258 55.785 56.048 -0.009 0.000 1.191 111 H CB 0.879 30.624 29.762 -0.029 0.000 1.536 111 H HN 0.446 nan 8.280 nan 0.000 0.529 112 R N 0.722 121.278 120.500 0.093 0.000 2.579 112 R HA 0.241 4.574 4.340 -0.011 0.000 0.260 112 R C -2.029 174.321 176.300 0.083 0.000 1.103 112 R CA -0.768 55.349 56.100 0.029 0.000 0.942 112 R CB 1.323 31.626 30.300 0.004 0.000 1.251 112 R HN 0.142 nan 8.270 nan 0.000 0.450 113 Y N 0.955 121.244 120.300 -0.019 0.000 2.705 113 Y HA 0.494 5.036 4.550 -0.012 0.000 0.332 113 Y C -1.820 174.128 175.900 0.080 0.000 1.221 113 Y CA -1.451 56.649 58.100 0.001 0.000 1.059 113 Y CB 0.605 39.044 38.460 -0.034 0.000 1.298 113 Y HN 0.481 nan 8.280 nan 0.000 0.459 114 Y N 2.725 123.131 120.300 0.175 0.000 2.402 114 Y HA 0.368 4.911 4.550 -0.010 0.000 0.333 114 Y C -0.633 175.332 175.900 0.109 0.000 1.076 114 Y CA -0.842 57.300 58.100 0.070 0.000 1.299 114 Y CB 0.951 39.441 38.460 0.049 0.000 1.197 114 Y HN 0.654 nan 8.280 nan 0.000 0.517 115 Q N 7.295 126.923 119.800 -0.286 0.000 2.456 115 Q HA 0.279 4.612 4.340 -0.011 0.000 0.252 115 Q C 0.787 176.396 176.000 -0.651 0.000 1.042 115 Q CA -0.510 55.072 55.803 -0.368 0.000 0.766 115 Q CB 1.253 29.849 28.738 -0.236 0.000 1.196 115 Q HN 0.837 nan 8.270 nan 0.000 0.504 116 R N 1.091 121.026 120.500 -0.941 0.000 2.127 116 R HA -0.252 4.082 4.340 -0.011 0.000 0.238 116 R C 2.178 178.142 176.300 -0.560 0.000 1.134 116 R CA 2.057 57.542 56.100 -1.025 0.000 0.975 116 R CB 0.045 29.525 30.300 -1.367 0.000 0.865 116 R HN 0.660 nan 8.270 nan 0.000 0.447 117 Q N 0.500 120.079 119.800 -0.369 0.000 2.135 117 Q HA -0.175 4.158 4.340 -0.011 0.000 0.204 117 Q C 1.640 177.575 176.000 -0.109 0.000 0.981 117 Q CA 1.454 57.145 55.803 -0.186 0.000 0.856 117 Q CB -0.290 28.370 28.738 -0.129 0.000 0.902 117 Q HN 0.385 nan 8.270 nan 0.000 0.425 118 L N 0.781 121.933 121.223 -0.117 0.000 2.558 118 L HA 0.157 4.490 4.340 -0.011 0.000 0.225 118 L C 0.911 177.779 176.870 -0.003 0.000 1.128 118 L CA -0.282 54.526 54.840 -0.052 0.000 0.868 118 L CB 0.406 42.431 42.059 -0.057 0.000 1.006 118 L HN 0.051 nan 8.230 nan 0.000 0.454 119 S N -0.497 115.208 115.700 0.007 0.000 2.430 119 S HA 0.111 4.575 4.470 -0.011 0.000 0.289 119 S C 1.290 175.970 174.600 0.135 0.000 1.143 119 S CA -0.287 57.978 58.200 0.108 0.000 1.067 119 S CB 1.032 64.358 63.200 0.210 0.000 0.964 119 S HN 0.340 nan 8.310 nan 0.000 0.485 120 S N 2.930 118.695 115.700 0.108 0.000 2.489 120 S HA -0.067 4.396 4.470 -0.011 0.000 0.228 120 S C 1.306 175.971 174.600 0.108 0.000 0.995 120 S CA 0.963 59.219 58.200 0.094 0.000 0.934 120 S CB -0.466 62.773 63.200 0.065 0.000 0.771 120 S HN 0.794 nan 8.310 nan 0.000 0.522 121 T N -1.700 112.934 114.554 0.133 0.000 3.134 121 T HA 0.265 4.608 4.350 -0.011 0.000 0.260 121 T C 0.081 174.875 174.700 0.157 0.000 1.027 121 T CA -0.677 61.495 62.100 0.120 0.000 0.913 121 T CB -0.698 68.233 68.868 0.104 0.000 1.046 121 T HN 0.472 nan 8.240 nan 0.000 0.553 122 Y N 2.755 123.114 120.300 0.099 0.000 2.336 122 Y HA 0.533 5.076 4.550 -0.011 0.000 0.331 122 Y C -0.011 175.944 175.900 0.091 0.000 1.211 122 Y CA -1.202 56.973 58.100 0.126 0.000 1.346 122 Y CB 0.613 39.138 38.460 0.108 0.000 1.271 122 Y HN 0.013 nan 8.280 nan 0.000 0.538 123 R N 4.585 124.537 120.500 -0.913 0.000 2.574 123 R HA 0.184 4.518 4.340 -0.011 0.000 0.288 123 R C -1.467 174.281 176.300 -0.919 0.000 1.004 123 R CA -1.019 54.617 56.100 -0.772 0.000 0.895 123 R CB 1.510 31.640 30.300 -0.283 0.000 1.191 123 R HN 0.732 nan 8.270 nan 0.000 0.444 124 D N 2.336 122.344 120.400 -0.653 0.000 2.329 124 D HA 0.166 4.800 4.640 -0.011 0.000 0.246 124 D C 0.445 176.693 176.300 -0.087 0.000 1.111 124 D CA -0.127 53.743 54.000 -0.217 0.000 0.941 124 D CB 1.477 42.284 40.800 0.012 0.000 1.169 124 D HN 0.444 nan 8.370 nan 0.000 0.441 125 L N 1.624 122.854 121.223 0.011 0.000 2.749 125 L HA 0.246 4.579 4.340 -0.011 0.000 0.242 125 L C 0.326 177.218 176.870 0.037 0.000 1.103 125 L CA -0.217 54.636 54.840 0.022 0.000 0.906 125 L CB 0.248 42.337 42.059 0.048 0.000 1.228 125 L HN 0.420 nan 8.230 nan 0.000 0.517 126 R N 2.084 122.617 120.500 0.054 0.000 2.381 126 R HA -0.200 4.134 4.340 -0.011 0.000 0.314 126 R C -0.372 175.956 176.300 0.048 0.000 1.073 126 R CA 0.722 56.854 56.100 0.052 0.000 0.953 126 R CB -1.112 29.210 30.300 0.037 0.000 2.657 126 R HN 0.305 nan 8.270 nan 0.000 0.507 127 K N 0.534 120.968 120.400 0.057 0.000 2.581 127 K HA 0.162 4.476 4.320 -0.011 0.000 0.298 127 K C -0.518 176.121 176.600 0.066 0.000 1.171 127 K CA 0.210 56.528 56.287 0.052 0.000 1.106 127 K CB 0.580 33.111 32.500 0.051 0.000 1.413 127 K HN 0.375 nan 8.250 nan 0.000 0.436 128 G N 1.248 110.081 108.800 0.054 0.000 2.557 128 G HA2 0.641 4.594 3.960 -0.011 0.000 0.292 128 G HA3 0.641 4.594 3.960 -0.011 0.000 0.292 128 G C -1.088 173.847 174.900 0.058 0.000 1.237 128 G CA -0.481 44.656 45.100 0.062 0.000 0.978 128 G HN 0.537 nan 8.290 nan 0.000 0.498 129 V N 0.059 120.005 119.914 0.054 0.000 2.624 129 V HA 0.478 4.591 4.120 -0.011 0.000 0.294 129 V C -2.014 174.028 176.094 -0.087 0.000 1.077 129 V CA -0.884 61.411 62.300 -0.008 0.000 0.905 129 V CB 1.278 33.117 31.823 0.026 0.000 1.025 129 V HN 0.752 nan 8.190 nan 0.000 0.440 130 Y N 6.422 126.570 120.300 -0.253 0.000 2.331 130 Y HA 0.751 5.295 4.550 -0.011 0.000 0.338 130 Y C -0.656 174.979 175.900 -0.441 0.000 0.976 130 Y CA -0.961 56.954 58.100 -0.307 0.000 1.137 130 Y CB 1.971 40.325 38.460 -0.176 0.000 1.172 130 Y HN 0.387 nan 8.280 nan 0.000 0.478 131 V N 9.541 128.813 119.914 -1.070 0.000 2.380 131 V HA 0.361 4.474 4.120 -0.011 0.000 0.272 131 V C -2.487 173.130 176.094 -0.795 0.000 1.011 131 V CA -1.451 60.227 62.300 -1.036 0.000 0.826 131 V CB 1.040 31.974 31.823 -1.481 0.000 1.040 131 V HN 0.671 nan 8.190 nan 0.000 0.441 132 P HA 0.623 nan 4.420 nan 0.000 0.287 132 P C -1.714 175.534 177.300 -0.088 0.000 1.270 132 P CA -0.376 62.429 63.100 -0.491 0.000 0.844 132 P CB 1.909 33.278 31.700 -0.553 0.000 1.068 133 Y N -3.431 116.803 120.300 -0.109 0.000 2.624 133 Y HA 0.407 4.951 4.550 -0.010 0.000 0.334 133 Y C 0.195 176.095 175.900 0.001 0.000 1.155 133 Y CA -1.408 56.672 58.100 -0.033 0.000 1.046 133 Y CB 0.003 38.472 38.460 0.016 0.000 1.316 133 Y HN 0.294 nan 8.280 nan 0.000 0.457 134 T N 1.892 116.535 114.554 0.149 0.000 3.213 134 T HA 0.239 4.582 4.350 -0.011 0.000 0.235 134 T C 0.238 174.990 174.700 0.086 0.000 0.979 134 T CA 2.088 64.235 62.100 0.078 0.000 1.308 134 T CB -0.788 68.132 68.868 0.086 0.000 1.040 134 T HN 0.928 nan 8.240 nan 0.000 0.664 135 Q N 1.682 121.458 119.800 -0.040 0.000 7.947 135 Q HA 0.007 4.340 4.340 -0.011 0.000 0.369 135 Q C 0.506 176.401 176.000 -0.174 0.000 0.944 135 Q CA 0.773 56.561 55.803 -0.024 0.000 0.540 135 Q CB -1.096 27.720 28.738 0.130 0.000 0.157 135 Q HN 0.802 nan 8.270 nan 0.000 0.899 136 G N -0.202 108.211 108.800 -0.645 0.000 2.772 136 G HA2 0.675 4.628 3.960 -0.011 0.000 0.284 136 G HA3 0.675 4.628 3.960 -0.011 0.000 0.284 136 G C -1.647 172.608 174.900 -1.076 0.000 1.217 136 G CA 0.116 44.832 45.100 -0.641 0.000 0.831 136 G HN 0.297 nan 8.290 nan 0.000 0.523 137 K N -1.705 118.378 120.400 -0.529 0.000 2.809 137 K HA 0.524 4.837 4.320 -0.011 0.000 0.293 137 K C -1.890 174.775 176.600 0.108 0.000 1.061 137 K CA -0.879 55.265 56.287 -0.238 0.000 0.837 137 K CB 0.845 33.166 32.500 -0.299 0.000 1.524 137 K HN 1.296 nan 8.250 nan 0.000 0.370 138 W N 0.310 121.540 121.300 -0.117 0.000 3.211 138 W HA 0.630 5.286 4.660 -0.006 0.000 0.335 138 W C -1.565 174.883 176.519 -0.118 0.000 1.113 138 W CA -0.419 56.771 57.345 -0.258 0.000 1.235 138 W CB 1.029 30.038 29.460 -0.751 0.000 1.365 138 W HN 0.707 nan 8.180 nan 0.000 0.476 139 E N 1.597 121.889 120.200 0.153 0.000 2.227 139 E HA 0.773 5.117 4.350 -0.011 0.000 0.268 139 E C -0.019 176.703 176.600 0.203 0.000 0.907 139 E CA -0.731 55.746 56.400 0.128 0.000 0.786 139 E CB 2.800 32.588 29.700 0.147 0.000 1.191 139 E HN 0.678 nan 8.360 nan 0.000 0.411 140 G N 1.079 109.989 108.800 0.183 0.000 2.731 140 G HA2 0.373 4.327 3.960 -0.011 0.000 0.309 140 G HA3 0.373 4.327 3.960 -0.011 0.000 0.309 140 G C -1.342 173.648 174.900 0.150 0.000 1.273 140 G CA -0.555 44.662 45.100 0.196 0.000 0.798 140 G HN 0.394 nan 8.290 nan 0.000 0.509 141 E N -0.261 120.035 120.200 0.160 0.000 2.272 141 E HA 0.447 4.791 4.350 -0.011 0.000 0.269 141 E C -0.715 175.995 176.600 0.183 0.000 0.877 141 E CA -0.537 55.951 56.400 0.146 0.000 0.755 141 E CB 2.560 32.340 29.700 0.135 0.000 1.192 141 E HN 0.277 nan 8.360 nan 0.000 0.422 142 L N 1.964 123.286 121.223 0.165 0.000 2.371 142 L HA 0.593 4.926 4.340 -0.011 0.000 0.272 142 L C 0.718 177.702 176.870 0.190 0.000 1.124 142 L CA -0.080 54.864 54.840 0.173 0.000 0.816 142 L CB 0.962 43.102 42.059 0.136 0.000 1.129 142 L HN 0.652 nan 8.230 nan 0.000 0.448 143 G N 0.573 109.500 108.800 0.211 0.000 2.782 143 G HA2 0.573 4.527 3.960 -0.011 0.000 0.304 143 G HA3 0.573 4.527 3.960 -0.011 0.000 0.304 143 G C -1.559 173.436 174.900 0.157 0.000 1.315 143 G CA -0.242 44.977 45.100 0.198 0.000 0.791 143 G HN 0.435 nan 8.290 nan 0.000 0.519 144 T N -0.573 114.045 114.554 0.107 0.000 2.932 144 T HA 0.607 4.950 4.350 -0.011 0.000 0.318 144 T C -2.169 172.609 174.700 0.129 0.000 1.265 144 T CA -0.433 61.731 62.100 0.107 0.000 1.036 144 T CB 2.148 71.039 68.868 0.039 0.000 1.209 144 T HN 0.675 nan 8.240 nan 0.000 0.484 145 D N 1.445 121.943 120.400 0.164 0.000 2.725 145 D HA 0.310 4.944 4.640 -0.011 0.000 0.292 145 D C -1.031 175.354 176.300 0.143 0.000 1.288 145 D CA -0.472 53.640 54.000 0.186 0.000 0.784 145 D CB 1.300 42.292 40.800 0.321 0.000 1.308 145 D HN 0.531 nan 8.370 nan 0.000 0.429 146 L N 0.859 122.159 121.223 0.129 0.000 2.380 146 L HA 0.516 4.849 4.340 -0.011 0.000 0.273 146 L C -0.075 176.859 176.870 0.107 0.000 1.138 146 L CA -0.526 54.370 54.840 0.094 0.000 0.832 146 L CB 1.153 43.257 42.059 0.076 0.000 1.124 146 L HN 0.081 nan 8.230 nan 0.000 0.454 147 V N 2.062 122.035 119.914 0.097 0.000 2.709 147 V HA 0.522 4.635 4.120 -0.011 0.000 0.308 147 V C -0.325 175.821 176.094 0.086 0.000 1.062 147 V CA -0.380 61.983 62.300 0.106 0.000 0.901 147 V CB 2.109 34.021 31.823 0.147 0.000 1.003 147 V HN 0.815 nan 8.190 nan 0.000 0.425 148 S N 3.434 119.165 115.700 0.052 0.000 2.627 148 S HA 0.760 5.223 4.470 -0.011 0.000 0.283 148 S C -0.922 173.686 174.600 0.012 0.000 1.127 148 S CA -0.519 57.705 58.200 0.038 0.000 0.863 148 S CB 1.799 65.013 63.200 0.024 0.000 1.121 148 S HN 0.566 nan 8.310 nan 0.000 0.479 149 I N 3.148 123.728 120.570 0.016 0.000 2.537 149 I HA 0.272 4.435 4.170 -0.011 0.000 0.276 149 I C -2.006 174.108 176.117 -0.004 0.000 1.063 149 I CA -2.058 59.246 61.300 0.007 0.000 1.144 149 I CB 1.792 39.802 38.000 0.016 0.000 1.252 149 I HN 0.405 nan 8.210 nan 0.000 0.480 150 P HA -0.216 nan 4.420 nan 0.000 0.219 150 P C 0.547 177.654 177.300 -0.322 0.000 1.158 150 P CA 1.680 64.660 63.100 -0.199 0.000 0.895 150 P CB 0.018 31.573 31.700 -0.241 0.000 0.792 151 H N -1.455 117.642 119.070 0.045 0.000 2.533 151 H HA 0.504 5.067 4.556 0.013 0.000 0.281 151 H C 0.995 176.355 175.328 0.054 0.000 1.238 151 H CA 0.115 56.193 56.048 0.050 0.000 1.024 151 H CB -0.059 29.731 29.762 0.048 0.000 1.604 151 H HN 0.147 nan 8.280 nan 0.000 0.531 152 G N 1.049 109.913 108.800 0.107 0.000 3.107 152 G HA2 0.270 4.224 3.960 -0.011 0.000 0.233 152 G HA3 0.270 4.224 3.960 -0.011 0.000 0.233 152 G C -2.632 172.329 174.900 0.102 0.000 1.168 152 G CA -1.003 44.161 45.100 0.107 0.000 0.801 152 G HN -0.038 nan 8.290 nan 0.000 0.605 153 P HA 0.146 nan 4.420 nan 0.000 0.275 153 P C -0.880 176.451 177.300 0.051 0.000 1.228 153 P CA -0.199 62.956 63.100 0.091 0.000 0.786 153 P CB 1.040 32.791 31.700 0.086 0.000 0.927 154 N N 2.387 121.112 118.700 0.042 0.000 2.895 154 N HA 0.241 4.974 4.740 -0.011 0.000 0.277 154 N C -0.594 174.922 175.510 0.010 0.000 1.185 154 N CA -0.167 52.895 53.050 0.020 0.000 1.106 154 N CB -0.833 37.665 38.487 0.018 0.000 1.422 154 N HN 0.174 nan 8.380 nan 0.000 0.521 155 V N -1.125 118.791 119.914 0.004 0.000 3.188 155 V HA 0.719 4.832 4.120 -0.011 0.000 0.305 155 V C -0.285 175.802 176.094 -0.012 0.000 1.232 155 V CA -0.942 61.349 62.300 -0.014 0.000 1.043 155 V CB 1.850 33.648 31.823 -0.041 0.000 1.068 155 V HN 0.185 nan 8.190 nan 0.000 0.439 156 T N 1.679 116.219 114.554 -0.023 0.000 3.011 156 T HA 0.698 5.042 4.350 -0.011 0.000 0.303 156 T C -0.525 174.151 174.700 -0.040 0.000 0.997 156 T CA -0.331 61.762 62.100 -0.012 0.000 1.007 156 T CB 1.424 70.294 68.868 0.004 0.000 1.017 156 T HN 1.522 nan 8.240 nan 0.000 0.443 157 V N 1.379 121.261 119.914 -0.053 0.000 3.046 157 V HA 0.786 4.899 4.120 -0.011 0.000 0.316 157 V C -0.361 175.704 176.094 -0.049 0.000 1.104 157 V CA -1.537 60.703 62.300 -0.100 0.000 1.006 157 V CB 1.999 33.686 31.823 -0.228 0.000 1.058 157 V HN 0.823 nan 8.190 nan 0.000 0.440 158 R N 1.685 122.152 120.500 -0.054 0.000 2.229 158 R HA 0.794 5.127 4.340 -0.011 0.000 0.328 158 R C -0.354 175.935 176.300 -0.018 0.000 1.009 158 R CA 0.316 56.412 56.100 -0.007 0.000 0.864 158 R CB 0.970 31.267 30.300 -0.005 0.000 1.085 158 R HN 1.261 nan 8.270 nan 0.000 0.453 159 A N 3.933 126.783 122.820 0.050 0.000 2.479 159 A HA 0.465 4.778 4.320 -0.011 0.000 0.296 159 A C -1.055 176.630 177.584 0.167 0.000 1.121 159 A CA -1.075 51.007 52.037 0.076 0.000 0.743 159 A CB 1.306 20.377 19.000 0.119 0.000 1.323 159 A HN 0.778 nan 8.150 nan 0.000 0.415 160 N N 0.244 119.050 118.700 0.176 0.000 2.508 160 N HA 0.420 5.153 4.740 -0.011 0.000 0.264 160 N C -0.899 174.795 175.510 0.306 0.000 1.216 160 N CA 0.566 53.736 53.050 0.199 0.000 0.943 160 N CB 0.781 39.367 38.487 0.165 0.000 1.113 160 N HN 0.517 nan 8.380 nan 0.000 0.447 161 I N 0.582 121.299 120.570 0.245 0.000 2.534 161 I HA 0.281 4.444 4.170 -0.011 0.000 0.288 161 I C -0.469 175.722 176.117 0.123 0.000 1.077 161 I CA -0.985 60.414 61.300 0.165 0.000 1.051 161 I CB 1.992 40.052 38.000 0.100 0.000 1.234 161 I HN 0.385 nan 8.210 nan 0.000 0.425 162 A N 5.137 127.978 122.820 0.034 0.000 2.391 162 A HA 0.736 5.049 4.320 -0.011 0.000 0.316 162 A C 0.319 177.934 177.584 0.053 0.000 1.381 162 A CA -0.417 51.689 52.037 0.114 0.000 0.998 162 A CB 0.292 19.399 19.000 0.178 0.000 1.147 162 A HN 0.791 nan 8.150 nan 0.000 0.545 163 A N 4.034 126.950 122.820 0.160 0.000 2.376 163 A HA 0.515 4.828 4.320 -0.011 0.000 0.298 163 A C 0.144 177.816 177.584 0.147 0.000 1.271 163 A CA -0.268 51.877 52.037 0.179 0.000 0.926 163 A CB -0.552 18.588 19.000 0.233 0.000 1.141 163 A HN 0.767 nan 8.150 nan 0.000 0.539 164 I N 3.295 123.930 120.570 0.108 0.000 2.517 164 I HA 0.064 4.227 4.170 -0.011 0.000 0.285 164 I C 1.518 177.705 176.117 0.116 0.000 1.106 164 I CA 0.474 61.848 61.300 0.125 0.000 1.402 164 I CB 0.993 39.020 38.000 0.045 0.000 1.399 164 I HN 0.817 nan 8.210 nan 0.000 0.535 165 T N 1.056 115.675 114.554 0.107 0.000 2.959 165 T HA 0.260 4.603 4.350 -0.011 0.000 0.254 165 T C 0.358 175.099 174.700 0.069 0.000 1.003 165 T CA -0.189 61.944 62.100 0.056 0.000 0.950 165 T CB 0.370 69.260 68.868 0.036 0.000 1.090 165 T HN 0.495 nan 8.240 nan 0.000 0.503 166 E N 1.945 122.208 120.200 0.105 0.000 2.278 166 E HA 0.554 4.898 4.350 -0.011 0.000 0.272 166 E C -1.306 175.375 176.600 0.134 0.000 0.890 166 E CA -0.576 55.890 56.400 0.109 0.000 0.770 166 E CB 2.283 32.030 29.700 0.077 0.000 1.212 166 E HN 0.410 nan 8.360 nan 0.000 0.415 167 S N 1.455 117.253 115.700 0.163 0.000 2.588 167 S HA 0.629 5.092 4.470 -0.011 0.000 0.275 167 S C -1.062 173.644 174.600 0.176 0.000 1.130 167 S CA -0.932 57.359 58.200 0.151 0.000 0.855 167 S CB 2.499 65.753 63.200 0.089 0.000 1.116 167 S HN 0.294 nan 8.310 nan 0.000 0.472 168 D N 1.593 122.088 120.400 0.158 0.000 2.473 168 D HA 0.295 4.928 4.640 -0.011 0.000 0.253 168 D C -0.580 175.831 176.300 0.186 0.000 1.233 168 D CA -0.273 53.799 54.000 0.121 0.000 0.908 168 D CB 1.141 41.940 40.800 -0.002 0.000 1.170 168 D HN 0.754 nan 8.370 nan 0.000 0.558 169 K N 1.937 122.485 120.400 0.246 0.000 3.071 169 K HA -0.267 4.046 4.320 -0.011 0.000 0.262 169 K C 0.427 177.247 176.600 0.366 0.000 0.977 169 K CA 0.477 56.943 56.287 0.299 0.000 0.721 169 K CB -1.964 30.673 32.500 0.229 0.000 1.293 169 K HN 0.386 nan 8.250 nan 0.000 0.475 170 F N 0.665 120.714 119.950 0.164 0.000 2.298 170 F HA 0.241 4.763 4.527 -0.008 0.000 0.282 170 F C 0.794 176.577 175.800 -0.027 0.000 1.045 170 F CA 0.045 58.073 58.000 0.046 0.000 1.280 170 F CB 0.237 39.094 39.000 -0.239 0.000 1.114 170 F HN -0.015 nan 8.300 nan 0.000 0.546 171 F N 1.680 121.679 119.950 0.081 0.000 2.459 171 F HA 0.320 4.839 4.527 -0.014 0.000 0.346 171 F C 0.015 175.785 175.800 -0.051 0.000 1.128 171 F CA -0.331 57.563 58.000 -0.176 0.000 1.268 171 F CB 0.118 39.017 39.000 -0.168 0.000 1.161 171 F HN -0.251 nan 8.300 nan 0.000 0.583 172 I N 2.443 122.865 120.570 -0.246 0.000 2.412 172 I HA 0.180 4.343 4.170 -0.011 0.000 0.296 172 I C 0.124 175.818 176.117 -0.705 0.000 0.987 172 I CA -0.656 60.418 61.300 -0.377 0.000 1.180 172 I CB 0.973 38.842 38.000 -0.219 0.000 1.340 172 I HN 0.424 nan 8.210 nan 0.000 0.455 173 N N 4.298 122.330 118.700 -1.113 0.000 2.438 173 N HA 0.119 4.853 4.740 -0.011 0.000 0.267 173 N C 0.857 176.095 175.510 -0.453 0.000 1.222 173 N CA 1.260 53.677 53.050 -1.055 0.000 0.930 173 N CB 0.779 38.653 38.487 -1.021 0.000 1.083 173 N HN 0.888 nan 8.380 nan 0.000 0.476 174 G N 2.053 110.664 108.800 -0.314 0.000 2.148 174 G HA2 -0.330 3.623 3.960 -0.011 0.000 0.254 174 G HA3 -0.330 3.623 3.960 -0.011 0.000 0.254 174 G C 1.049 175.862 174.900 -0.146 0.000 0.981 174 G CA 0.854 45.855 45.100 -0.165 0.000 0.670 174 G HN 0.709 nan 8.290 nan 0.000 0.528 175 S N -0.421 115.130 115.700 -0.249 0.000 2.395 175 S HA 0.050 4.514 4.470 -0.011 0.000 0.225 175 S C 1.417 175.965 174.600 -0.087 0.000 1.027 175 S CA 1.406 59.507 58.200 -0.164 0.000 0.965 175 S CB -0.124 62.847 63.200 -0.381 0.000 0.812 175 S HN 1.540 nan 8.310 nan 0.000 0.482 176 N N -0.191 118.340 118.700 -0.282 0.000 2.994 176 N HA -0.107 4.626 4.740 -0.011 0.000 0.221 176 N C -0.498 174.710 175.510 -0.503 0.000 0.900 176 N CA 1.289 54.161 53.050 -0.297 0.000 1.008 176 N CB -1.772 36.629 38.487 -0.144 0.000 1.053 176 N HN 0.847 nan 8.380 nan 0.000 0.580 177 W N 0.127 121.195 121.300 -0.387 0.000 2.512 177 W HA 0.707 5.353 4.660 -0.024 0.000 0.335 177 W C 0.321 176.763 176.519 -0.127 0.000 1.088 177 W CA -0.531 56.605 57.345 -0.348 0.000 1.236 177 W CB 0.525 29.893 29.460 -0.153 0.000 1.307 177 W HN -0.074 nan 8.180 nan 0.000 0.567 178 E N 1.559 121.868 120.200 0.181 0.000 2.511 178 E HA 0.303 4.647 4.350 -0.011 0.000 0.209 178 E C 0.753 177.583 176.600 0.383 0.000 0.986 178 E CA 0.194 56.669 56.400 0.125 0.000 0.974 178 E CB 1.244 30.955 29.700 0.019 0.000 1.030 178 E HN 0.643 nan 8.360 nan 0.000 0.490 179 G N -0.374 108.718 108.800 0.487 0.000 2.682 179 G HA2 0.668 4.621 3.960 -0.011 0.000 0.303 179 G HA3 0.668 4.621 3.960 -0.011 0.000 0.303 179 G C -1.563 173.464 174.900 0.212 0.000 1.341 179 G CA -0.676 44.625 45.100 0.334 0.000 0.784 179 G HN 0.020 nan 8.290 nan 0.000 0.497 180 I N 0.024 120.600 120.570 0.010 0.000 2.569 180 I HA 0.346 4.510 4.170 -0.011 0.000 0.290 180 I C -1.326 174.793 176.117 0.002 0.000 1.088 180 I CA -0.773 60.463 61.300 -0.106 0.000 1.047 180 I CB 2.509 40.407 38.000 -0.171 0.000 1.237 180 I HN 0.342 nan 8.210 nan 0.000 0.421 181 L N 7.307 128.516 121.223 -0.023 0.000 2.314 181 L HA 0.538 4.871 4.340 -0.011 0.000 0.275 181 L C 0.376 177.196 176.870 -0.084 0.000 1.068 181 L CA -0.081 54.753 54.840 -0.010 0.000 0.894 181 L CB 0.625 42.565 42.059 -0.198 0.000 1.275 181 L HN 0.597 nan 8.230 nan 0.000 0.432 182 G N 5.034 113.830 108.800 -0.006 0.000 2.367 182 G HA2 0.267 4.221 3.960 -0.011 0.000 0.280 182 G HA3 0.267 4.221 3.960 -0.011 0.000 0.280 182 G C 0.548 175.429 174.900 -0.032 0.000 1.175 182 G CA -0.351 44.736 45.100 -0.021 0.000 1.001 182 G HN 0.713 nan 8.290 nan 0.000 0.437 183 L N 1.953 123.120 121.223 -0.094 0.000 2.628 183 L HA 0.254 4.588 4.340 -0.011 0.000 0.229 183 L C 1.736 178.604 176.870 -0.003 0.000 1.137 183 L CA -0.213 54.547 54.840 -0.133 0.000 0.909 183 L CB -0.135 41.660 42.059 -0.439 0.000 1.137 183 L HN 0.586 nan 8.230 nan 0.000 0.470 184 A N -1.098 121.685 122.820 -0.061 0.000 2.239 184 A HA 0.488 4.802 4.320 -0.011 0.000 0.303 184 A C -0.663 176.728 177.584 -0.322 0.000 1.114 184 A CA -0.353 51.498 52.037 -0.309 0.000 0.871 184 A CB 0.167 19.024 19.000 -0.240 0.000 1.201 184 A HN 0.097 nan 8.150 nan 0.000 0.506 185 Y N -1.049 119.138 120.300 -0.190 0.000 2.330 185 Y HA 0.340 4.885 4.550 -0.009 0.000 0.341 185 Y C 1.772 177.656 175.900 -0.027 0.000 1.278 185 Y CA 0.469 58.532 58.100 -0.060 0.000 1.453 185 Y CB 0.441 38.876 38.460 -0.042 0.000 1.342 185 Y HN 0.681 nan 8.280 nan 0.000 0.590 186 A N 0.655 123.592 122.820 0.194 0.000 2.024 186 A HA -0.249 4.065 4.320 -0.011 0.000 0.220 186 A C 1.996 179.637 177.584 0.096 0.000 1.164 186 A CA 1.822 53.930 52.037 0.119 0.000 0.643 186 A CB -0.797 18.269 19.000 0.111 0.000 0.806 186 A HN 0.935 nan 8.150 nan 0.000 0.451 187 E N 0.318 120.588 120.200 0.118 0.000 2.086 187 E HA -0.233 4.110 4.350 -0.011 0.000 0.205 187 E C 1.511 178.160 176.600 0.082 0.000 1.027 187 E CA 2.123 58.587 56.400 0.106 0.000 0.830 187 E CB -0.380 29.429 29.700 0.181 0.000 0.751 187 E HN 0.829 nan 8.360 nan 0.000 0.456 188 I N -2.368 118.215 120.570 0.022 0.000 3.861 188 I HA 0.405 4.569 4.170 -0.011 0.000 0.329 188 I C 0.491 176.601 176.117 -0.012 0.000 1.321 188 I CA -0.398 60.876 61.300 -0.045 0.000 1.126 188 I CB 0.192 38.008 38.000 -0.307 0.000 1.018 188 I HN -0.033 nan 8.210 nan 0.000 0.407 189 A N 1.837 124.675 122.820 0.031 0.000 2.407 189 A HA 0.572 4.885 4.320 -0.011 0.000 0.248 189 A C 0.205 177.833 177.584 0.073 0.000 1.082 189 A CA -0.322 51.755 52.037 0.066 0.000 0.785 189 A CB 0.387 19.436 19.000 0.082 0.000 1.020 189 A HN 0.317 nan 8.150 nan 0.000 0.489 190 R N 1.956 122.518 120.500 0.104 0.000 2.598 190 R HA 0.378 4.711 4.340 -0.011 0.000 0.279 190 R C -2.058 174.294 176.300 0.087 0.000 0.984 190 R CA -2.493 53.648 56.100 0.068 0.000 0.999 190 R CB 0.491 30.806 30.300 0.026 0.000 1.114 190 R HN 0.563 nan 8.270 nan 0.000 0.493 191 P HA -0.075 nan 4.420 nan 0.000 0.229 191 P C -0.607 176.708 177.300 0.025 0.000 1.160 191 P CA 0.959 64.068 63.100 0.015 0.000 0.777 191 P CB 0.502 32.212 31.700 0.016 0.000 0.814 192 D N -1.703 118.722 120.400 0.041 0.000 2.838 192 D HA 0.056 4.689 4.640 -0.011 0.000 0.334 192 D C 0.058 176.388 176.300 0.050 0.000 1.315 192 D CA -0.637 53.387 54.000 0.040 0.000 0.917 192 D CB -0.414 40.407 40.800 0.034 0.000 1.435 192 D HN -0.287 nan 8.370 nan 0.000 0.517 193 D N -0.661 119.767 120.400 0.047 0.000 2.336 193 D HA -0.061 4.573 4.640 -0.011 0.000 0.229 193 D C 0.954 177.285 176.300 0.052 0.000 1.061 193 D CA 0.454 54.486 54.000 0.053 0.000 0.875 193 D CB -0.298 40.531 40.800 0.049 0.000 0.904 193 D HN 0.298 nan 8.370 nan 0.000 0.525 194 S N -0.436 115.293 115.700 0.048 0.000 2.558 194 S HA 0.029 4.493 4.470 -0.011 0.000 0.217 194 S C 0.854 175.486 174.600 0.053 0.000 0.975 194 S CA -0.571 57.656 58.200 0.045 0.000 0.912 194 S CB -0.315 62.907 63.200 0.037 0.000 0.776 194 S HN 0.177 nan 8.310 nan 0.000 0.526 195 L N 3.399 124.661 121.223 0.065 0.000 2.328 195 L HA 0.390 4.723 4.340 -0.011 0.000 0.280 195 L C 0.156 177.076 176.870 0.083 0.000 1.111 195 L CA -0.366 54.522 54.840 0.079 0.000 0.909 195 L CB 0.081 42.200 42.059 0.099 0.000 1.277 195 L HN 0.280 nan 8.230 nan 0.000 0.433 196 E N 6.132 126.373 120.200 0.069 0.000 2.729 196 E HA 0.004 4.348 4.350 -0.011 0.000 0.246 196 E C -2.114 174.533 176.600 0.078 0.000 0.984 196 E CA -1.132 55.304 56.400 0.061 0.000 0.951 196 E CB 0.471 30.189 29.700 0.030 0.000 0.914 196 E HN 0.427 nan 8.360 nan 0.000 0.509 197 P HA -0.048 nan 4.420 nan 0.000 0.269 197 P C -0.018 177.346 177.300 0.106 0.000 1.215 197 P CA -0.164 63.007 63.100 0.119 0.000 0.780 197 P CB 0.375 32.136 31.700 0.102 0.000 0.898 198 F N 2.366 122.319 119.950 0.004 0.000 2.063 198 F HA -0.292 4.230 4.527 -0.007 0.000 0.298 198 F C 1.947 177.708 175.800 -0.066 0.000 1.109 198 F CA 1.664 59.614 58.000 -0.082 0.000 1.212 198 F CB -0.746 38.118 39.000 -0.226 0.000 0.973 198 F HN 0.213 nan 8.300 nan 0.000 0.480 199 F N 1.432 121.312 119.950 -0.116 0.000 2.202 199 F HA -0.220 4.300 4.527 -0.012 0.000 0.301 199 F C 2.343 178.019 175.800 -0.206 0.000 1.082 199 F CA 2.039 59.924 58.000 -0.192 0.000 1.313 199 F CB -0.665 38.312 39.000 -0.038 0.000 1.024 199 F HN 0.080 nan 8.300 nan 0.000 0.495 200 D N -0.841 119.529 120.400 -0.051 0.000 2.144 200 D HA -0.136 4.497 4.640 -0.011 0.000 0.200 200 D C 2.323 178.505 176.300 -0.197 0.000 0.978 200 D CA 1.628 55.589 54.000 -0.065 0.000 0.833 200 D CB -0.114 40.701 40.800 0.025 0.000 0.961 200 D HN 0.269 nan 8.370 nan 0.000 0.470 201 S N 1.043 116.577 115.700 -0.277 0.000 2.387 201 S HA -0.053 4.411 4.470 -0.011 0.000 0.226 201 S C 2.041 176.379 174.600 -0.437 0.000 1.026 201 S CA 0.112 58.128 58.200 -0.307 0.000 0.972 201 S CB -0.089 62.928 63.200 -0.306 0.000 0.814 201 S HN 0.257 nan 8.310 nan 0.000 0.477 202 L N 1.795 122.616 121.223 -0.669 0.000 1.970 202 L HA -0.115 4.219 4.340 -0.011 0.000 0.212 202 L C 2.225 178.774 176.870 -0.535 0.000 1.071 202 L CA 1.688 56.106 54.840 -0.702 0.000 0.751 202 L CB -0.588 40.895 42.059 -0.959 0.000 0.889 202 L HN 0.214 nan 8.230 nan 0.000 0.432 203 V N -0.072 119.516 119.914 -0.544 0.000 2.407 203 V HA -0.294 3.820 4.120 -0.011 0.000 0.248 203 V C 2.510 178.446 176.094 -0.264 0.000 1.055 203 V CA 1.875 63.958 62.300 -0.361 0.000 1.049 203 V CB -0.538 31.129 31.823 -0.260 0.000 0.662 203 V HN 0.417 nan 8.190 nan 0.000 0.455 204 K N -0.430 119.830 120.400 -0.233 0.000 2.002 204 K HA -0.197 4.117 4.320 -0.011 0.000 0.209 204 K C 2.273 178.729 176.600 -0.240 0.000 1.048 204 K CA 1.683 57.874 56.287 -0.161 0.000 0.930 204 K CB -0.093 32.337 32.500 -0.116 0.000 0.714 204 K HN 0.558 nan 8.250 nan 0.000 0.438 205 Q N -0.186 119.433 119.800 -0.300 0.000 1.911 205 Q HA -0.040 4.294 4.340 -0.011 0.000 0.202 205 Q C 1.096 176.759 176.000 -0.562 0.000 0.976 205 Q CA 1.412 57.023 55.803 -0.319 0.000 0.845 205 Q CB -0.469 28.130 28.738 -0.232 0.000 0.903 205 Q HN 0.414 nan 8.270 nan 0.000 0.437 206 T N -1.166 113.111 114.554 -0.462 0.000 2.640 206 T HA -0.022 4.321 4.350 -0.011 0.000 0.316 206 T C -0.105 174.156 174.700 -0.733 0.000 1.036 206 T CA -0.074 61.765 62.100 -0.435 0.000 1.009 206 T CB 0.264 68.981 68.868 -0.251 0.000 1.017 206 T HN 0.299 nan 8.240 nan 0.000 0.530 207 H N -1.126 117.909 119.070 -0.058 0.000 2.591 207 H HA 0.506 5.055 4.556 -0.011 0.000 0.241 207 H C -0.385 174.928 175.328 -0.024 0.000 1.292 207 H CA -0.542 55.481 56.048 -0.043 0.000 1.022 207 H CB 0.145 29.892 29.762 -0.025 0.000 1.875 207 H HN 0.325 nan 8.280 nan 0.000 0.570 208 V N 2.470 122.360 119.914 -0.041 0.000 2.686 208 V HA 0.125 4.239 4.120 -0.011 0.000 0.295 208 V C -1.829 174.274 176.094 0.015 0.000 1.055 208 V CA -1.549 60.749 62.300 -0.004 0.000 1.050 208 V CB 1.159 32.933 31.823 -0.081 0.000 0.984 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 P HA 0.147 nan 4.420 nan 0.000 0.275 209 P C -0.426 176.985 177.300 0.185 0.000 1.227 209 P CA -0.471 62.707 63.100 0.130 0.000 0.781 209 P CB 0.276 32.071 31.700 0.158 0.000 0.906 210 N N 3.130 121.946 118.700 0.194 0.000 2.598 210 N HA 0.140 4.873 4.740 -0.011 0.000 0.300 210 N C -0.834 174.891 175.510 0.359 0.000 1.224 210 N CA 0.610 53.860 53.050 0.334 0.000 1.125 210 N CB -1.153 37.484 38.487 0.250 0.000 1.468 210 N HN 0.368 nan 8.380 nan 0.000 0.504 211 L N 2.200 123.694 121.223 0.453 0.000 2.700 211 L HA 0.495 4.829 4.340 -0.011 0.000 0.255 211 L C -1.923 175.103 176.870 0.260 0.000 0.933 211 L CA -0.913 54.056 54.840 0.215 0.000 0.920 211 L CB 0.831 42.962 42.059 0.119 0.000 1.472 211 L HN 0.195 nan 8.230 nan 0.000 0.426 212 F N 1.132 121.029 119.950 -0.089 0.000 2.641 212 F HA 0.880 5.399 4.527 -0.013 0.000 0.308 212 F C -1.385 174.301 175.800 -0.188 0.000 1.105 212 F CA -0.594 57.305 58.000 -0.168 0.000 0.964 212 F CB 1.746 40.532 39.000 -0.356 0.000 1.294 212 F HN 0.287 nan 8.300 nan 0.000 0.442 213 S N 2.618 118.302 115.700 -0.027 0.000 2.566 213 S HA 0.854 5.317 4.470 -0.011 0.000 0.298 213 S C -1.183 173.388 174.600 -0.048 0.000 1.083 213 S CA -0.832 57.238 58.200 -0.216 0.000 0.978 213 S CB 1.930 64.906 63.200 -0.374 0.000 1.073 213 S HN 0.691 nan 8.310 nan 0.000 0.491 214 L N 1.937 123.087 121.223 -0.121 0.000 2.409 214 L HA 0.508 4.841 4.340 -0.011 0.000 0.272 214 L C -0.486 176.381 176.870 -0.005 0.000 0.980 214 L CA -0.300 54.513 54.840 -0.045 0.000 0.826 214 L CB 1.980 44.004 42.059 -0.059 0.000 1.268 214 L HN 0.589 nan 8.230 nan 0.000 0.407 215 Q N 3.939 123.771 119.800 0.054 0.000 2.571 215 Q HA 0.332 4.666 4.340 -0.011 0.000 0.243 215 Q C -1.412 174.537 176.000 -0.085 0.000 1.055 215 Q CA -0.935 54.932 55.803 0.108 0.000 0.815 215 Q CB 1.041 29.887 28.738 0.181 0.000 1.151 215 Q HN 0.442 nan 8.270 nan 0.000 0.519 216 L N 2.622 123.743 121.223 -0.171 0.000 2.361 216 L HA 0.127 4.460 4.340 -0.011 0.000 0.278 216 L C 0.615 177.416 176.870 -0.114 0.000 1.113 216 L CA 0.302 54.906 54.840 -0.393 0.000 0.849 216 L CB 0.911 42.706 42.059 -0.441 0.000 1.155 216 L HN 0.755 nan 8.230 nan 0.000 0.452 217 c N 1.257 119.841 118.600 -0.027 0.000 2.609 217 c HA 0.611 5.174 4.570 -0.011 0.000 0.305 217 c C 1.431 175.586 174.090 0.109 0.000 1.319 217 c CA 0.258 56.620 56.329 0.056 0.000 1.793 217 c CB -0.614 41.919 42.510 0.038 0.000 2.260 217 c HN 1.102 nan 8.230 nan 0.000 0.535 218 G N 0.867 109.802 108.800 0.225 0.000 2.488 218 G HA2 0.202 4.156 3.960 -0.011 0.000 0.237 218 G HA3 0.202 4.156 3.960 -0.011 0.000 0.237 218 G C -0.109 174.834 174.900 0.073 0.000 1.209 218 G CA 0.030 45.214 45.100 0.140 0.000 0.929 218 G HN 0.976 nan 8.290 nan 0.000 0.578 227 E N -1.683 118.513 120.200 -0.007 0.000 3.513 227 E HA -0.109 4.234 4.350 -0.011 0.000 0.130 227 E C 0.155 176.748 176.600 -0.011 0.000 0.693 227 E CA 2.727 59.121 56.400 -0.011 0.000 3.012 227 E CB -2.349 27.343 29.700 -0.014 0.000 1.238 227 E HN 2.548 nan 8.360 nan 0.000 0.751 228 V N -0.018 119.890 119.914 -0.010 0.000 3.819 228 V HA -0.293 3.821 4.120 -0.011 0.000 0.542 228 V C 0.811 176.898 176.094 -0.011 0.000 0.684 228 V CA 1.354 63.648 62.300 -0.009 0.000 2.107 228 V CB -0.926 30.895 31.823 -0.004 0.000 2.498 228 V HN 0.380 nan 8.190 nan 0.000 0.521 229 L N 3.044 124.260 121.223 -0.012 0.000 2.490 229 L HA 0.516 4.849 4.340 -0.011 0.000 0.274 229 L C 1.323 178.186 176.870 -0.011 0.000 1.201 229 L CA 0.751 55.584 54.840 -0.012 0.000 0.869 229 L CB 0.668 42.719 42.059 -0.014 0.000 1.123 229 L HN 1.223 nan 8.230 nan 0.000 0.484 230 A N 3.073 125.887 122.820 -0.010 0.000 2.520 230 A HA 0.218 4.531 4.320 -0.011 0.000 0.235 230 A C 0.444 178.016 177.584 -0.020 0.000 1.065 230 A CA 0.019 52.051 52.037 -0.008 0.000 0.764 230 A CB 0.245 19.247 19.000 0.003 0.000 1.002 230 A HN 0.744 nan 8.150 nan 0.000 0.502 231 S N 1.167 116.856 115.700 -0.018 0.000 2.537 231 S HA 0.555 5.018 4.470 -0.011 0.000 0.275 231 S C -0.083 174.490 174.600 -0.046 0.000 1.272 231 S CA -0.035 58.144 58.200 -0.035 0.000 1.050 231 S CB 0.574 63.764 63.200 -0.017 0.000 0.961 231 S HN 1.849 nan 8.310 nan 0.000 0.496 232 V N 1.222 121.079 119.914 -0.096 0.000 2.919 232 V HA 1.033 5.146 4.120 -0.011 0.000 0.316 232 V C 0.479 176.578 176.094 0.009 0.000 1.077 232 V CA -0.325 61.940 62.300 -0.057 0.000 0.977 232 V CB 1.141 32.852 31.823 -0.185 0.000 1.039 232 V HN 1.155 nan 8.190 nan 0.000 0.441 233 G N -0.514 108.370 108.800 0.140 0.000 2.730 233 G HA2 0.948 4.902 3.960 -0.011 0.000 0.289 233 G HA3 0.948 4.902 3.960 -0.011 0.000 0.289 233 G C -0.401 174.598 174.900 0.165 0.000 1.341 233 G CA -0.448 44.725 45.100 0.122 0.000 0.932 233 G HN 1.737 nan 8.290 nan 0.000 0.481 234 G N -1.393 107.435 108.800 0.048 0.000 2.322 234 G HA2 0.560 4.513 3.960 -0.011 0.000 0.295 234 G HA3 0.560 4.513 3.960 -0.011 0.000 0.295 234 G C -1.292 173.578 174.900 -0.049 0.000 1.369 234 G CA -0.158 44.913 45.100 -0.049 0.000 0.821 234 G HN 1.137 nan 8.290 nan 0.000 0.536 235 S N -0.395 115.274 115.700 -0.052 0.000 2.536 235 S HA 0.714 5.177 4.470 -0.011 0.000 0.287 235 S C -0.461 174.131 174.600 -0.013 0.000 1.101 235 S CA -0.554 57.637 58.200 -0.015 0.000 0.950 235 S CB 1.799 65.009 63.200 0.017 0.000 1.056 235 S HN 0.770 nan 8.310 nan 0.000 0.481 236 M N 3.554 123.148 119.600 -0.010 0.000 2.018 236 M HA 0.487 4.960 4.480 -0.011 0.000 0.311 236 M C -1.940 174.366 176.300 0.010 0.000 0.928 236 M CA -0.715 54.576 55.300 -0.016 0.000 0.911 236 M CB 0.089 32.648 32.600 -0.069 0.000 1.447 236 M HN 0.515 nan 8.290 nan 0.000 0.407 237 I N 6.115 126.692 120.570 0.012 0.000 2.291 237 I HA 0.296 4.460 4.170 -0.011 0.000 0.292 237 I C -0.403 175.677 176.117 -0.062 0.000 1.064 237 I CA 0.030 61.284 61.300 -0.077 0.000 1.269 237 I CB 0.612 38.504 38.000 -0.179 0.000 1.418 237 I HN 0.593 nan 8.210 nan 0.000 0.485 238 I N 5.876 126.458 120.570 0.020 0.000 2.342 238 I HA 0.449 4.613 4.170 -0.011 0.000 0.291 238 I C 1.208 177.423 176.117 0.163 0.000 1.010 238 I CA 0.068 61.464 61.300 0.161 0.000 1.308 238 I CB 0.990 39.127 38.000 0.228 0.000 1.400 238 I HN 0.802 nan 8.210 nan 0.000 0.488 239 G N 3.759 112.700 108.800 0.234 0.000 2.176 239 G HA2 -0.047 3.906 3.960 -0.011 0.000 0.232 239 G HA3 -0.047 3.906 3.960 -0.011 0.000 0.232 239 G C 0.204 175.264 174.900 0.266 0.000 0.986 239 G CA -0.273 44.983 45.100 0.261 0.000 0.643 239 G HN 1.220 nan 8.290 nan 0.000 0.522 240 G N -1.172 107.641 108.800 0.022 0.000 2.428 240 G HA2 0.553 4.506 3.960 -0.011 0.000 0.304 240 G HA3 0.553 4.506 3.960 -0.011 0.000 0.304 240 G C -1.489 173.309 174.900 -0.169 0.000 1.303 240 G CA -0.417 44.731 45.100 0.081 0.000 0.825 240 G HN 0.711 nan 8.290 nan 0.000 0.484 241 I N 1.702 122.364 120.570 0.153 0.000 2.382 241 I HA 0.251 4.414 4.170 -0.011 0.000 0.285 241 I C -1.065 175.287 176.117 0.392 0.000 1.007 241 I CA -0.492 60.934 61.300 0.212 0.000 1.142 241 I CB 1.734 39.849 38.000 0.193 0.000 1.289 241 I HN 0.391 nan 8.210 nan 0.000 0.453 242 D N 6.447 127.004 120.400 0.262 0.000 2.422 242 D HA 0.083 4.716 4.640 -0.011 0.000 0.227 242 D C 1.281 177.666 176.300 0.142 0.000 1.190 242 D CA -0.069 54.105 54.000 0.291 0.000 0.905 242 D CB 0.518 41.397 40.800 0.133 0.000 1.034 242 D HN 0.476 nan 8.370 nan 0.000 0.507 243 H N 1.540 120.675 119.070 0.108 0.000 2.518 243 H HA -0.087 4.462 4.556 -0.011 0.000 0.292 243 H C 1.362 176.459 175.328 -0.384 0.000 1.068 243 H CA 0.926 56.880 56.048 -0.156 0.000 1.275 243 H CB 0.470 30.164 29.762 -0.113 0.000 1.375 243 H HN 0.343 nan 8.280 nan 0.000 0.563 244 S N 0.415 116.050 115.700 -0.109 0.000 2.603 244 S HA 0.061 4.524 4.470 -0.011 0.000 0.220 244 S C 1.924 176.404 174.600 -0.200 0.000 0.967 244 S CA 0.013 58.124 58.200 -0.148 0.000 0.920 244 S CB 0.003 63.164 63.200 -0.065 0.000 0.773 244 S HN 0.308 nan 8.310 nan 0.000 0.529 245 L N 0.431 121.473 121.223 -0.301 0.000 2.492 245 L HA 0.228 4.562 4.340 -0.011 0.000 0.223 245 L C 0.412 177.146 176.870 -0.226 0.000 1.132 245 L CA 0.296 54.915 54.840 -0.368 0.000 0.850 245 L CB -0.284 41.302 42.059 -0.788 0.000 0.966 245 L HN 0.537 nan 8.230 nan 0.000 0.454 246 Y N -1.985 118.134 120.300 -0.302 0.000 2.615 246 Y HA 0.659 5.200 4.550 -0.014 0.000 0.341 246 Y C -0.458 175.431 175.900 -0.019 0.000 1.089 246 Y CA -1.648 56.393 58.100 -0.098 0.000 1.049 246 Y CB 0.989 39.441 38.460 -0.015 0.000 1.296 246 Y HN -0.104 nan 8.280 nan 0.000 0.470 247 T N -0.612 114.010 114.554 0.115 0.000 2.893 247 T HA 0.827 5.170 4.350 -0.011 0.000 0.291 247 T C 0.155 174.967 174.700 0.186 0.000 1.028 247 T CA -0.243 61.885 62.100 0.046 0.000 0.995 247 T CB 1.122 70.023 68.868 0.055 0.000 1.051 247 T HN 2.302 nan 8.240 nan 0.000 0.470 248 G N 1.848 110.736 108.800 0.146 0.000 2.548 248 G HA2 0.185 4.139 3.960 -0.011 0.000 0.208 248 G HA3 0.185 4.139 3.960 -0.011 0.000 0.208 248 G C -0.423 174.622 174.900 0.241 0.000 1.308 248 G CA -0.437 44.773 45.100 0.184 0.000 0.924 248 G HN 1.632 nan 8.290 nan 0.000 0.540 249 S N -0.863 114.957 115.700 0.200 0.000 2.681 249 S HA 0.783 5.246 4.470 -0.011 0.000 0.299 249 S C -0.055 174.533 174.600 -0.020 0.000 1.113 249 S CA -0.835 57.423 58.200 0.097 0.000 1.013 249 S CB 2.064 65.230 63.200 -0.057 0.000 1.076 249 S HN 0.795 nan 8.310 nan 0.000 0.534 250 L N 1.484 122.579 121.223 -0.213 0.000 2.265 250 L HA 0.376 4.709 4.340 -0.011 0.000 0.288 250 L C -1.233 175.223 176.870 -0.689 0.000 1.058 250 L CA -0.313 54.245 54.840 -0.470 0.000 0.809 250 L CB 0.431 42.142 42.059 -0.581 0.000 1.179 250 L HN 0.687 nan 8.230 nan 0.000 0.429 251 W N 3.255 124.135 121.300 -0.700 0.000 2.429 251 W HA 0.410 5.062 4.660 -0.013 0.000 0.314 251 W C -0.616 175.282 176.519 -1.035 0.000 1.062 251 W CA -0.201 56.576 57.345 -0.946 0.000 1.211 251 W CB 0.955 29.472 29.460 -1.571 0.000 1.305 251 W HN 0.238 nan 8.180 nan 0.000 0.476 252 Y N 1.677 121.817 120.300 -0.267 0.000 2.361 252 Y HA 0.497 5.041 4.550 -0.010 0.000 0.332 252 Y C 0.602 176.689 175.900 0.312 0.000 1.101 252 Y CA -0.910 57.184 58.100 -0.010 0.000 1.137 252 Y CB 1.831 40.253 38.460 -0.064 0.000 1.207 252 Y HN 0.144 nan 8.280 nan 0.000 0.463 253 T N 5.555 120.425 114.554 0.528 0.000 2.807 253 T HA 0.450 4.793 4.350 -0.011 0.000 0.279 253 T C -2.825 172.040 174.700 0.276 0.000 0.993 253 T CA -2.563 59.813 62.100 0.461 0.000 0.970 253 T CB 0.880 69.978 68.868 0.383 0.000 0.950 253 T HN 0.334 nan 8.240 nan 0.000 0.441 254 P HA 0.241 nan 4.420 nan 0.000 0.271 254 P C -0.415 176.975 177.300 0.150 0.000 1.218 254 P CA -0.252 62.941 63.100 0.157 0.000 0.780 254 P CB 0.676 32.453 31.700 0.128 0.000 0.901 255 I N 3.454 124.112 120.570 0.146 0.000 2.308 255 I HA 0.141 4.304 4.170 -0.011 0.000 0.293 255 I C 2.198 178.399 176.117 0.140 0.000 1.078 255 I CA -0.180 61.226 61.300 0.177 0.000 1.292 255 I CB 0.399 38.531 38.000 0.220 0.000 1.423 255 I HN 0.444 nan 8.210 nan 0.000 0.493 256 R N 5.637 126.230 120.500 0.156 0.000 2.091 256 R HA -0.058 4.275 4.340 -0.011 0.000 0.238 256 R C 0.837 177.194 176.300 0.096 0.000 1.136 256 R CA 1.477 57.653 56.100 0.127 0.000 0.959 256 R CB 0.262 30.653 30.300 0.151 0.000 0.856 256 R HN 0.593 nan 8.270 nan 0.000 0.437 257 R N -0.261 120.331 120.500 0.153 0.000 2.643 257 R HA 0.116 4.449 4.340 -0.011 0.000 0.269 257 R C -1.579 174.795 176.300 0.124 0.000 1.037 257 R CA -0.529 55.602 56.100 0.053 0.000 0.894 257 R CB 1.607 31.848 30.300 -0.098 0.000 1.238 257 R HN 0.078 nan 8.270 nan 0.000 0.459 258 E N 4.552 124.662 120.200 -0.149 0.000 1.932 258 E HA 0.114 4.457 4.350 -0.011 0.000 0.259 258 E C -0.317 176.164 176.600 -0.198 0.000 1.099 258 E CA -0.152 55.908 56.400 -0.567 0.000 0.970 258 E CB 0.331 29.388 29.700 -1.071 0.000 1.143 258 E HN 0.506 nan 8.360 nan 0.000 0.441 259 W N 1.447 122.644 121.300 -0.171 0.000 4.757 259 W HA 0.190 4.845 4.660 -0.009 0.000 0.172 259 W C -0.238 176.249 176.519 -0.053 0.000 3.206 259 W CA -0.221 57.086 57.345 -0.064 0.000 1.735 259 W CB -0.467 28.956 29.460 -0.062 0.000 1.720 259 W HN 0.046 nan 8.180 nan 0.000 0.705 260 Y N 0.382 120.420 120.300 -0.437 0.000 2.418 260 Y HA 0.368 4.910 4.550 -0.012 0.000 0.327 260 Y C -0.200 175.591 175.900 -0.182 0.000 1.309 260 Y CA -0.562 57.274 58.100 -0.440 0.000 1.423 260 Y CB 0.293 38.303 38.460 -0.750 0.000 1.423 260 Y HN -0.170 nan 8.280 nan 0.000 0.532 261 Y N 1.001 121.473 120.300 0.286 0.000 2.724 261 Y HA 0.120 4.664 4.550 -0.010 0.000 0.332 261 Y C 0.339 176.357 175.900 0.197 0.000 1.276 261 Y CA -0.332 57.952 58.100 0.307 0.000 1.597 261 Y CB -0.150 38.515 38.460 0.342 0.000 1.584 261 Y HN 0.409 nan 8.280 nan 0.000 0.478 262 E N 2.602 122.976 120.200 0.290 0.000 2.313 262 E HA 0.419 4.763 4.350 -0.011 0.000 0.276 262 E C -0.639 176.093 176.600 0.220 0.000 1.031 262 E CA -0.399 56.145 56.400 0.240 0.000 0.857 262 E CB 0.841 30.778 29.700 0.395 0.000 1.040 262 E HN 0.427 nan 8.360 nan 0.000 0.408 263 V N 1.398 121.407 119.914 0.158 0.000 3.119 263 V HA 0.604 4.717 4.120 -0.011 0.000 0.311 263 V C -0.797 175.353 176.094 0.092 0.000 1.259 263 V CA -1.056 61.319 62.300 0.126 0.000 1.067 263 V CB 1.819 33.707 31.823 0.107 0.000 1.123 263 V HN 0.495 nan 8.190 nan 0.000 0.463 264 I N 1.638 122.246 120.570 0.062 0.000 2.466 264 I HA 0.519 4.682 4.170 -0.011 0.000 0.289 264 I C -0.618 175.497 176.117 -0.003 0.000 1.026 264 I CA -0.574 60.755 61.300 0.048 0.000 1.078 264 I CB 1.558 39.595 38.000 0.062 0.000 1.249 264 I HN 0.586 nan 8.210 nan 0.000 0.429 265 I N 6.525 127.104 120.570 0.014 0.000 2.304 265 I HA 0.174 4.338 4.170 -0.011 0.000 0.291 265 I C 1.292 177.445 176.117 0.060 0.000 1.018 265 I CA -0.372 60.907 61.300 -0.035 0.000 1.260 265 I CB 1.641 39.610 38.000 -0.051 0.000 1.390 265 I HN 0.470 nan 8.210 nan 0.000 0.475 266 V N 3.181 123.096 119.914 0.003 0.000 3.174 266 V HA 0.262 4.375 4.120 -0.011 0.000 0.254 266 V C 0.586 176.710 176.094 0.050 0.000 1.120 266 V CA 0.427 62.759 62.300 0.054 0.000 1.114 266 V CB -0.470 31.355 31.823 0.003 0.000 0.756 266 V HN 0.937 nan 8.190 nan 0.000 0.467 267 R N -0.691 119.726 120.500 -0.137 0.000 2.664 267 R HA 0.732 5.065 4.340 -0.011 0.000 0.266 267 R C -2.236 173.788 176.300 -0.461 0.000 1.046 267 R CA -0.435 55.482 56.100 -0.305 0.000 0.885 267 R CB 2.091 32.138 30.300 -0.422 0.000 1.254 267 R HN -0.068 nan 8.270 nan 0.000 0.465 268 V N 1.327 120.898 119.914 -0.571 0.000 2.876 268 V HA 0.586 4.699 4.120 -0.011 0.000 0.312 268 V C -0.759 175.228 176.094 -0.179 0.000 1.085 268 V CA -0.744 61.312 62.300 -0.407 0.000 0.945 268 V CB 2.080 33.529 31.823 -0.623 0.000 1.017 268 V HN 0.838 nan 8.190 nan 0.000 0.428 269 E N 3.376 123.526 120.200 -0.083 0.000 2.292 269 E HA 0.543 4.886 4.350 -0.011 0.000 0.272 269 E C -1.619 174.967 176.600 -0.024 0.000 0.881 269 E CA -0.739 55.640 56.400 -0.034 0.000 0.754 269 E CB 2.641 32.357 29.700 0.027 0.000 1.201 269 E HN 0.383 nan 8.360 nan 0.000 0.425 270 I N 3.557 124.121 120.570 -0.011 0.000 2.555 270 I HA 0.093 4.256 4.170 -0.011 0.000 0.275 270 I C 0.016 176.149 176.117 0.026 0.000 1.082 270 I CA -0.530 60.777 61.300 0.011 0.000 1.167 270 I CB 0.000 38.000 38.000 -0.000 0.000 1.312 270 I HN 0.711 nan 8.210 nan 0.000 0.493 271 N N 4.039 122.763 118.700 0.041 0.000 2.777 271 N HA -0.277 4.456 4.740 -0.011 0.000 0.301 271 N C 0.934 176.460 175.510 0.026 0.000 1.107 271 N CA 0.771 53.847 53.050 0.042 0.000 0.790 271 N CB -0.482 38.044 38.487 0.065 0.000 0.980 271 N HN 0.975 nan 8.380 nan 0.000 0.584 272 G N 1.149 109.961 108.800 0.019 0.000 2.284 272 G HA2 -0.350 3.603 3.960 -0.011 0.000 0.230 272 G HA3 -0.350 3.603 3.960 -0.011 0.000 0.230 272 G C -0.105 174.795 174.900 -0.001 0.000 1.021 272 G CA 0.364 45.472 45.100 0.014 0.000 0.619 272 G HN 0.689 nan 8.290 nan 0.000 0.510 273 Q N 1.548 121.346 119.800 -0.003 0.000 2.286 273 Q HA 0.415 4.748 4.340 -0.011 0.000 0.267 273 Q C -0.435 175.548 176.000 -0.027 0.000 1.028 273 Q CA -0.241 55.553 55.803 -0.014 0.000 0.901 273 Q CB 1.164 29.895 28.738 -0.010 0.000 1.183 273 Q HN 0.370 nan 8.270 nan 0.000 0.392 274 D N 2.316 122.691 120.400 -0.041 0.000 2.382 274 D HA -0.004 4.629 4.640 -0.011 0.000 0.245 274 D C 0.514 176.801 176.300 -0.021 0.000 1.120 274 D CA 0.049 54.016 54.000 -0.056 0.000 0.890 274 D CB 1.011 41.767 40.800 -0.072 0.000 1.201 274 D HN 0.550 nan 8.370 nan 0.000 0.433 275 L N 2.598 123.824 121.223 0.005 0.000 2.376 275 L HA -0.027 4.306 4.340 -0.011 0.000 0.219 275 L C 1.072 177.978 176.870 0.060 0.000 1.133 275 L CA 0.394 55.264 54.840 0.050 0.000 0.816 275 L CB -0.302 41.830 42.059 0.122 0.000 0.933 275 L HN 0.632 nan 8.230 nan 0.000 0.449 276 K N 0.045 120.478 120.400 0.055 0.000 3.071 276 K HA -0.201 4.112 4.320 -0.011 0.000 0.265 276 K C -0.091 176.511 176.600 0.004 0.000 1.060 276 K CA 0.600 56.900 56.287 0.020 0.000 0.767 276 K CB -1.244 31.251 32.500 -0.009 0.000 1.241 276 K HN 0.318 nan 8.250 nan 0.000 0.486 277 M N 0.108 119.720 119.600 0.020 0.000 2.494 277 M HA 0.175 4.648 4.480 -0.011 0.000 0.300 277 M C 0.415 176.587 176.300 -0.214 0.000 1.189 277 M CA -0.846 54.372 55.300 -0.136 0.000 0.982 277 M CB 0.713 33.151 32.600 -0.269 0.000 1.534 277 M HN -0.002 nan 8.290 nan 0.000 0.488 278 D N 0.889 121.147 120.400 -0.237 0.000 2.417 278 D HA 0.029 4.662 4.640 -0.011 0.000 0.250 278 D C 1.043 177.133 176.300 -0.350 0.000 1.166 278 D CA -0.333 53.544 54.000 -0.204 0.000 0.881 278 D CB 1.089 41.792 40.800 -0.161 0.000 1.164 278 D HN 0.811 nan 8.370 nan 0.000 0.467 279 c N 3.816 122.278 118.600 -0.231 0.000 2.409 279 c HA -0.037 4.526 4.570 -0.011 0.000 0.288 279 c C 2.016 176.002 174.090 -0.174 0.000 1.395 279 c CA 0.026 56.232 56.329 -0.206 0.000 1.792 279 c CB -0.748 41.800 42.510 0.064 0.000 1.847 279 c HN 0.619 nan 8.230 nan 0.000 0.534 280 K N 0.832 121.151 120.400 -0.136 0.000 2.209 280 K HA -0.099 4.215 4.320 -0.011 0.000 0.204 280 K C 2.152 178.726 176.600 -0.043 0.000 1.048 280 K CA 1.380 57.641 56.287 -0.043 0.000 0.940 280 K CB -0.142 32.343 32.500 -0.025 0.000 0.729 280 K HN 0.604 nan 8.250 nan 0.000 0.451 281 E N 0.072 120.137 120.200 -0.226 0.000 2.106 281 E HA -0.154 4.190 4.350 -0.011 0.000 0.192 281 E C 1.834 178.391 176.600 -0.072 0.000 0.984 281 E CA 1.142 57.422 56.400 -0.200 0.000 0.806 281 E CB -0.160 29.331 29.700 -0.349 0.000 0.750 281 E HN 0.392 nan 8.360 nan 0.000 0.458 282 Y N 1.152 121.476 120.300 0.041 0.000 2.333 282 Y HA -0.060 4.483 4.550 -0.010 0.000 0.290 282 Y C 1.443 177.369 175.900 0.044 0.000 1.144 282 Y CA 0.706 58.823 58.100 0.028 0.000 1.228 282 Y CB -0.207 38.250 38.460 -0.005 0.000 0.985 282 Y HN 0.057 nan 8.280 nan 0.000 0.542 283 N N -1.312 117.493 118.700 0.174 0.000 2.338 283 N HA -0.042 4.691 4.740 -0.011 0.000 0.251 283 N C -0.738 174.856 175.510 0.140 0.000 1.199 283 N CA -0.199 52.930 53.050 0.133 0.000 0.879 283 N CB -0.012 38.544 38.487 0.116 0.000 1.159 283 N HN 0.128 nan 8.380 nan 0.000 0.514 284 Y N 2.942 123.251 120.300 0.016 0.000 2.754 284 Y HA -0.040 4.503 4.550 -0.011 0.000 0.349 284 Y C 1.081 176.992 175.900 0.019 0.000 1.179 284 Y CA 0.644 58.748 58.100 0.006 0.000 1.538 284 Y CB -0.242 38.213 38.460 -0.008 0.000 1.200 284 Y HN 0.237 nan 8.280 nan 0.000 0.522 285 D N 1.912 122.093 120.400 -0.364 0.000 3.642 285 D HA -0.195 4.438 4.640 -0.011 0.000 0.218 285 D C -0.862 175.404 176.300 -0.057 0.000 0.849 285 D CA 1.920 55.740 54.000 -0.299 0.000 2.163 285 D CB -1.085 39.537 40.800 -0.296 0.000 1.205 285 D HN 0.675 nan 8.370 nan 0.000 0.538 286 K N -0.922 119.456 120.400 -0.037 0.000 2.658 286 K HA 0.714 5.028 4.320 -0.011 0.000 0.293 286 K C -1.655 174.934 176.600 -0.018 0.000 1.026 286 K CA -0.801 55.498 56.287 0.020 0.000 0.871 286 K CB 1.458 33.975 32.500 0.029 0.000 1.524 286 K HN 0.070 nan 8.250 nan 0.000 0.400 287 S N 0.838 116.542 115.700 0.006 0.000 2.594 287 S HA 0.648 5.111 4.470 -0.011 0.000 0.296 287 S C -0.734 173.860 174.600 -0.010 0.000 1.124 287 S CA -0.836 57.363 58.200 -0.002 0.000 1.011 287 S CB 0.552 63.772 63.200 0.034 0.000 1.016 287 S HN 0.570 nan 8.310 nan 0.000 0.485 288 I N -0.488 120.060 120.570 -0.038 0.000 2.934 288 I HA 0.789 4.953 4.170 -0.011 0.000 0.306 288 I C -1.205 174.957 176.117 0.074 0.000 1.110 288 I CA -1.258 60.047 61.300 0.008 0.000 1.019 288 I CB 1.942 39.880 38.000 -0.103 0.000 1.227 288 I HN 0.249 nan 8.210 nan 0.000 0.434 289 V N 2.913 122.930 119.914 0.172 0.000 2.304 289 V HA 0.362 4.476 4.120 -0.011 0.000 0.269 289 V C -0.954 175.300 176.094 0.266 0.000 1.036 289 V CA 0.089 62.511 62.300 0.204 0.000 0.840 289 V CB 0.491 32.419 31.823 0.175 0.000 1.036 289 V HN 0.776 nan 8.190 nan 0.000 0.466 290 D N 2.934 123.439 120.400 0.174 0.000 2.469 290 D HA 0.278 4.911 4.640 -0.011 0.000 0.251 290 D C 1.161 177.517 176.300 0.094 0.000 1.173 290 D CA -0.049 54.036 54.000 0.142 0.000 0.882 290 D CB 2.040 42.893 40.800 0.088 0.000 1.129 290 D HN 0.406 nan 8.370 nan 0.000 0.549 291 S N 1.665 117.408 115.700 0.072 0.000 2.447 291 S HA -0.027 4.436 4.470 -0.011 0.000 0.233 291 S C 1.948 176.560 174.600 0.020 0.000 1.006 291 S CA 0.582 58.804 58.200 0.038 0.000 0.957 291 S CB -0.137 63.042 63.200 -0.036 0.000 0.773 291 S HN 0.467 nan 8.310 nan 0.000 0.507 292 G N 0.574 109.364 108.800 -0.018 0.000 2.848 292 G HA2 0.244 4.198 3.960 -0.011 0.000 0.208 292 G HA3 0.244 4.198 3.960 -0.011 0.000 0.208 292 G C 0.140 175.013 174.900 -0.045 0.000 1.152 292 G CA 0.235 45.295 45.100 -0.067 0.000 0.789 292 G HN 0.488 nan 8.290 nan 0.000 0.531 293 T N -0.223 114.328 114.554 -0.004 0.000 2.829 293 T HA 0.398 4.742 4.350 -0.011 0.000 0.280 293 T C 1.148 175.861 174.700 0.022 0.000 0.999 293 T CA -0.425 61.673 62.100 -0.003 0.000 0.983 293 T CB 2.087 70.951 68.868 -0.007 0.000 0.968 293 T HN -0.034 nan 8.240 nan 0.000 0.446 294 T N 3.034 117.596 114.554 0.015 0.000 2.643 294 T HA 0.002 4.346 4.350 -0.011 0.000 0.256 294 T C 1.075 175.790 174.700 0.024 0.000 1.061 294 T CA 0.747 62.864 62.100 0.029 0.000 1.163 294 T CB -0.179 68.698 68.868 0.016 0.000 0.865 294 T HN 0.453 nan 8.240 nan 0.000 0.407 295 N N 1.598 120.295 118.700 -0.004 0.000 2.371 295 N HA 0.265 4.999 4.740 -0.011 0.000 0.243 295 N C -0.614 174.881 175.510 -0.025 0.000 1.287 295 N CA -0.487 52.545 53.050 -0.029 0.000 0.911 295 N CB 0.096 38.544 38.487 -0.066 0.000 1.142 295 N HN 0.139 nan 8.380 nan 0.000 0.451 296 L N 1.117 122.314 121.223 -0.043 0.000 2.283 296 L HA 0.291 4.625 4.340 -0.011 0.000 0.287 296 L C -0.222 176.622 176.870 -0.042 0.000 1.073 296 L CA -0.056 54.766 54.840 -0.032 0.000 0.822 296 L CB -0.040 41.996 42.059 -0.037 0.000 1.186 296 L HN 0.336 nan 8.230 nan 0.000 0.436 297 R N 5.877 126.357 120.500 -0.033 0.000 2.312 297 R HA 0.675 5.009 4.340 -0.011 0.000 0.311 297 R C -1.139 175.161 176.300 -0.001 0.000 1.004 297 R CA -0.687 55.390 56.100 -0.040 0.000 0.902 297 R CB 1.226 31.489 30.300 -0.062 0.000 1.073 297 R HN 0.618 nan 8.270 nan 0.000 0.457 298 L N 3.607 124.855 121.223 0.040 0.000 2.341 298 L HA 0.518 4.851 4.340 -0.011 0.000 0.267 298 L C -2.339 174.595 176.870 0.107 0.000 1.009 298 L CA -2.730 52.175 54.840 0.107 0.000 0.819 298 L CB 2.246 44.428 42.059 0.206 0.000 1.323 298 L HN 0.278 nan 8.230 nan 0.000 0.425 299 P HA 0.012 nan 4.420 nan 0.000 0.268 299 P C 0.192 177.590 177.300 0.163 0.000 1.205 299 P CA -0.145 63.033 63.100 0.131 0.000 0.771 299 P CB 0.701 32.503 31.700 0.171 0.000 0.858 300 K N 4.220 124.697 120.400 0.128 0.000 2.097 300 K HA -0.307 4.006 4.320 -0.011 0.000 0.214 300 K C 1.742 178.461 176.600 0.199 0.000 1.052 300 K CA 2.078 58.459 56.287 0.157 0.000 0.932 300 K CB -0.142 32.418 32.500 0.101 0.000 0.716 300 K HN 0.259 nan 8.250 nan 0.000 0.455 301 K N -0.009 120.465 120.400 0.124 0.000 2.057 301 K HA -0.096 4.217 4.320 -0.011 0.000 0.206 301 K C 1.886 178.539 176.600 0.089 0.000 1.050 301 K CA 1.465 57.796 56.287 0.075 0.000 0.935 301 K CB 0.110 32.612 32.500 0.003 0.000 0.715 301 K HN 0.082 nan 8.250 nan 0.000 0.439 302 V N 1.180 121.171 119.914 0.129 0.000 2.453 302 V HA -0.193 3.921 4.120 -0.011 0.000 0.247 302 V C 1.983 178.164 176.094 0.145 0.000 1.048 302 V CA 1.607 64.001 62.300 0.157 0.000 1.049 302 V CB -0.580 31.386 31.823 0.238 0.000 0.672 302 V HN 0.331 nan 8.190 nan 0.000 0.457 303 F N 1.514 121.496 119.950 0.053 0.000 2.069 303 F HA -0.249 4.271 4.527 -0.012 0.000 0.298 303 F C 2.393 178.222 175.800 0.048 0.000 1.113 303 F CA 2.348 60.377 58.000 0.048 0.000 1.214 303 F CB -0.109 38.919 39.000 0.048 0.000 0.978 303 F HN 0.164 nan 8.300 nan 0.000 0.474 304 E N 0.116 120.279 120.200 -0.063 0.000 2.150 304 E HA -0.157 4.186 4.350 -0.011 0.000 0.193 304 E C 2.291 178.780 176.600 -0.185 0.000 0.985 304 E CA 0.887 57.175 56.400 -0.186 0.000 0.814 304 E CB -0.338 29.371 29.700 0.014 0.000 0.752 304 E HN 0.538 nan 8.360 nan 0.000 0.466 305 A N 1.164 123.929 122.820 -0.092 0.000 1.930 305 A HA -0.090 4.224 4.320 -0.011 0.000 0.217 305 A C 2.310 179.830 177.584 -0.107 0.000 1.175 305 A CA 1.550 53.543 52.037 -0.072 0.000 0.627 305 A CB -0.530 18.465 19.000 -0.008 0.000 0.815 305 A HN 0.304 nan 8.150 nan 0.000 0.443 306 A N 0.119 122.859 122.820 -0.133 0.000 1.841 306 A HA -0.004 4.309 4.320 -0.011 0.000 0.214 306 A C 2.344 179.819 177.584 -0.182 0.000 1.195 306 A CA 2.370 54.326 52.037 -0.134 0.000 0.611 306 A CB -1.413 17.519 19.000 -0.113 0.000 0.835 306 A HN 1.084 nan 8.150 nan 0.000 0.443 307 V N -0.855 118.862 119.914 -0.329 0.000 2.324 307 V HA -0.322 3.791 4.120 -0.011 0.000 0.250 307 V C 2.299 178.144 176.094 -0.415 0.000 1.060 307 V CA 2.651 64.727 62.300 -0.374 0.000 1.042 307 V CB -1.196 30.308 31.823 -0.532 0.000 0.650 307 V HN 0.612 nan 8.190 nan 0.000 0.450 308 K N 0.579 120.785 120.400 -0.324 0.000 2.020 308 K HA -0.264 4.049 4.320 -0.011 0.000 0.212 308 K C 2.543 179.028 176.600 -0.193 0.000 1.050 308 K CA 2.177 58.309 56.287 -0.257 0.000 0.929 308 K CB -0.549 31.847 32.500 -0.173 0.000 0.714 308 K HN 0.518 nan 8.250 nan 0.000 0.443 309 S N 0.400 116.021 115.700 -0.133 0.000 2.370 309 S HA -0.121 4.342 4.470 -0.011 0.000 0.226 309 S C 1.921 176.499 174.600 -0.036 0.000 1.033 309 S CA 1.465 59.623 58.200 -0.070 0.000 1.011 309 S CB -0.285 62.889 63.200 -0.044 0.000 0.852 309 S HN 0.368 nan 8.310 nan 0.000 0.457 310 I N 0.735 121.283 120.570 -0.036 0.000 2.315 310 I HA -0.138 4.025 4.170 -0.011 0.000 0.248 310 I C 2.580 178.748 176.117 0.085 0.000 1.117 310 I CA 1.126 62.490 61.300 0.106 0.000 1.404 310 I CB -0.245 37.883 38.000 0.214 0.000 1.071 310 I HN 0.223 nan 8.210 nan 0.000 0.419 311 K N 0.842 121.106 120.400 -0.228 0.000 2.097 311 K HA -0.069 4.245 4.320 -0.011 0.000 0.205 311 K C 2.271 178.836 176.600 -0.058 0.000 1.050 311 K CA 1.279 57.413 56.287 -0.254 0.000 0.938 311 K CB -0.142 32.000 32.500 -0.597 0.000 0.718 311 K HN 0.291 nan 8.250 nan 0.000 0.442 312 A N 1.134 123.910 122.820 -0.074 0.000 1.930 312 A HA -0.072 4.241 4.320 -0.011 0.000 0.217 312 A C 2.226 179.808 177.584 -0.002 0.000 1.175 312 A CA 1.769 53.782 52.037 -0.039 0.000 0.627 312 A CB -0.405 18.567 19.000 -0.048 0.000 0.815 312 A HN 0.327 nan 8.150 nan 0.000 0.443 313 A N -0.151 122.687 122.820 0.029 0.000 2.021 313 A HA 0.100 4.414 4.320 -0.011 0.000 0.216 313 A C 2.179 179.780 177.584 0.028 0.000 1.163 313 A CA 1.636 53.697 52.037 0.041 0.000 0.676 313 A CB -0.462 18.584 19.000 0.077 0.000 0.818 313 A HN 0.910 nan 8.150 nan 0.000 0.453 314 S N -0.117 115.619 115.700 0.060 0.000 2.556 314 S HA 0.003 4.466 4.470 -0.011 0.000 0.216 314 S C 1.618 176.227 174.600 0.015 0.000 0.970 314 S CA 0.749 58.933 58.200 -0.026 0.000 0.912 314 S CB -0.492 62.674 63.200 -0.057 0.000 0.790 314 S HN 0.743 nan 8.310 nan 0.000 0.504 315 S N 2.379 118.095 115.700 0.027 0.000 2.441 315 S HA -0.196 4.267 4.470 -0.011 0.000 0.242 315 S C 1.731 176.300 174.600 -0.052 0.000 1.018 315 S CA 1.635 59.832 58.200 -0.005 0.000 0.988 315 S CB -1.860 61.332 63.200 -0.014 0.000 0.778 315 S HN 0.817 nan 8.310 nan 0.000 0.498 316 T N -0.898 113.623 114.554 -0.056 0.000 3.584 316 T HA 0.369 4.712 4.350 -0.011 0.000 0.252 316 T C -0.051 174.598 174.700 -0.086 0.000 1.103 316 T CA 0.188 62.251 62.100 -0.062 0.000 0.977 316 T CB -0.663 68.174 68.868 -0.052 0.000 1.044 316 T HN 0.523 nan 8.240 nan 0.000 0.589 317 E N -0.180 119.938 120.200 -0.137 0.000 2.388 317 E HA 0.513 4.856 4.350 -0.011 0.000 0.282 317 E C -1.775 174.530 176.600 -0.491 0.000 1.026 317 E CA -0.726 55.515 56.400 -0.265 0.000 0.820 317 E CB 1.256 30.857 29.700 -0.164 0.000 1.226 317 E HN 0.005 nan 8.360 nan 0.000 0.432 318 K N 2.757 122.699 120.400 -0.763 0.000 2.501 318 K HA 0.600 4.913 4.320 -0.011 0.000 0.252 318 K C -1.532 174.543 176.600 -0.875 0.000 0.934 318 K CA -0.547 55.334 56.287 -0.678 0.000 0.797 318 K CB 0.865 33.214 32.500 -0.251 0.000 1.270 318 K HN 0.475 nan 8.250 nan 0.000 0.431 319 F N 1.770 121.808 119.950 0.146 0.000 2.650 319 F HA 0.581 5.102 4.527 -0.010 0.000 0.320 319 F C -1.908 174.016 175.800 0.207 0.000 1.091 319 F CA -2.024 56.006 58.000 0.050 0.000 0.962 319 F CB 0.423 39.297 39.000 -0.210 0.000 1.363 319 F HN 0.308 nan 8.300 nan 0.000 0.482 320 P HA 0.172 nan 4.420 nan 0.000 0.279 320 P C -0.306 177.248 177.300 0.424 0.000 1.282 320 P CA -0.134 63.147 63.100 0.301 0.000 0.788 320 P CB 1.230 33.039 31.700 0.181 0.000 1.139 321 D N -0.068 120.532 120.400 0.333 0.000 2.183 321 D HA -0.063 4.570 4.640 -0.011 0.000 0.203 321 D C 2.114 178.588 176.300 0.290 0.000 0.969 321 D CA 1.387 55.600 54.000 0.355 0.000 0.842 321 D CB -0.741 40.199 40.800 0.233 0.000 0.957 321 D HN 0.590 nan 8.370 nan 0.000 0.484 322 G N 0.584 109.514 108.800 0.218 0.000 2.462 322 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.220 322 G HA3 -0.290 3.664 3.960 -0.011 0.000 0.220 322 G C 1.388 176.397 174.900 0.181 0.000 1.121 322 G CA 0.299 45.503 45.100 0.173 0.000 0.758 322 G HN 0.220 nan 8.290 nan 0.000 0.559 323 F N 0.427 120.367 119.950 -0.017 0.000 2.084 323 F HA 0.053 4.573 4.527 -0.013 0.000 0.296 323 F C 2.229 177.889 175.800 -0.233 0.000 1.111 323 F CA 0.863 58.733 58.000 -0.217 0.000 1.224 323 F CB -0.529 38.178 39.000 -0.488 0.000 0.991 323 F HN 0.218 nan 8.300 nan 0.000 0.471 324 W N 0.050 121.197 121.300 -0.255 0.000 2.465 324 W HA -0.056 4.598 4.660 -0.009 0.000 0.268 324 W C 1.558 178.140 176.519 0.104 0.000 1.242 324 W CA 0.029 57.142 57.345 -0.387 0.000 1.248 324 W CB -0.366 28.954 29.460 -0.232 0.000 1.118 324 W HN -0.080 nan 8.180 nan 0.000 0.587 325 L N 0.755 122.159 121.223 0.302 0.000 2.645 325 L HA 0.238 4.571 4.340 -0.011 0.000 0.235 325 L C 1.912 178.902 176.870 0.200 0.000 1.150 325 L CA 1.324 56.331 54.840 0.278 0.000 0.911 325 L CB -1.616 40.566 42.059 0.205 0.000 1.077 325 L HN 0.365 nan 8.230 nan 0.000 0.438 326 G N 0.168 109.089 108.800 0.202 0.000 2.205 326 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.269 326 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.269 326 G C 0.837 175.795 174.900 0.097 0.000 0.977 326 G CA 0.450 45.631 45.100 0.136 0.000 0.652 326 G HN 0.434 nan 8.290 nan 0.000 0.539 327 E N 0.421 120.682 120.200 0.102 0.000 2.434 327 E HA 0.348 4.692 4.350 -0.011 0.000 0.243 327 E C 0.276 176.933 176.600 0.095 0.000 1.250 327 E CA 0.091 56.543 56.400 0.086 0.000 1.568 327 E CB 0.050 29.796 29.700 0.078 0.000 1.435 327 E HN 0.674 nan 8.360 nan 0.000 0.432 328 Q N 0.351 120.221 119.800 0.116 0.000 2.646 328 Q HA 0.214 4.548 4.340 -0.011 0.000 0.260 328 Q C -1.497 174.603 176.000 0.166 0.000 0.975 328 Q CA -0.496 55.380 55.803 0.121 0.000 0.936 328 Q CB 1.103 29.919 28.738 0.129 0.000 1.591 328 Q HN 0.239 nan 8.270 nan 0.000 0.412 329 L N -0.332 120.947 121.223 0.094 0.000 2.416 329 L HA 0.943 5.276 4.340 -0.011 0.000 0.262 329 L C -0.640 176.195 176.870 -0.059 0.000 1.093 329 L CA -1.034 53.848 54.840 0.070 0.000 0.801 329 L CB 1.305 43.376 42.059 0.020 0.000 1.191 329 L HN 0.287 nan 8.230 nan 0.000 0.459 330 V N 0.528 120.350 119.914 -0.153 0.000 2.524 330 V HA 0.396 4.510 4.120 -0.011 0.000 0.297 330 V C -0.468 175.431 176.094 -0.324 0.000 1.035 330 V CA -0.308 61.744 62.300 -0.413 0.000 0.867 330 V CB 1.593 32.874 31.823 -0.904 0.000 1.004 330 V HN 1.029 nan 8.190 nan 0.000 0.426 331 c N 4.147 122.519 118.600 -0.380 0.000 2.529 331 c HA 0.712 5.276 4.570 -0.011 0.000 0.329 331 c C -0.179 173.686 174.090 -0.375 0.000 1.194 331 c CA -0.980 55.214 56.329 -0.226 0.000 1.779 331 c CB 1.488 43.911 42.510 -0.144 0.000 2.322 331 c HN 0.859 nan 8.230 nan 0.000 0.500 335 G N 0.433 109.279 108.800 0.076 0.000 2.954 335 G HA2 0.057 4.011 3.960 -0.011 0.000 0.200 335 G HA3 0.057 4.011 3.960 -0.011 0.000 0.200 335 G C 0.941 175.852 174.900 0.019 0.000 1.186 335 G CA 2.115 47.256 45.100 0.068 0.000 0.876 335 G HN 1.701 nan 8.290 nan 0.000 0.528 336 T N -2.762 111.786 114.554 -0.009 0.000 3.051 336 T HA 0.024 4.367 4.350 -0.011 0.000 0.255 336 T C 1.291 175.804 174.700 -0.312 0.000 1.085 336 T CA 0.533 62.592 62.100 -0.069 0.000 1.109 336 T CB -0.412 68.473 68.868 0.028 0.000 0.921 336 T HN 0.234 nan 8.240 nan 0.000 0.488 337 T N 4.093 118.338 114.554 -0.515 0.000 2.355 337 T HA -0.010 4.333 4.350 -0.011 0.000 0.194 337 T C -2.105 171.949 174.700 -1.076 0.000 1.049 337 T CA -0.395 60.993 62.100 -1.187 0.000 1.211 337 T CB -0.296 67.842 68.868 -1.217 0.000 0.997 337 T HN 0.269 nan 8.240 nan 0.000 0.448 338 P HA 0.108 nan 4.420 nan 0.000 0.271 338 P C 0.645 177.819 177.300 -0.210 0.000 1.535 338 P CA -0.292 62.510 63.100 -0.496 0.000 0.820 338 P CB -0.320 31.163 31.700 -0.362 0.000 1.606 339 W N 0.620 121.839 121.300 -0.135 0.000 2.207 339 W HA -0.334 4.318 4.660 -0.013 0.000 0.335 339 W C 1.479 178.048 176.519 0.085 0.000 1.370 339 W CA 1.302 58.645 57.345 -0.003 0.000 1.396 339 W CB -1.739 27.682 29.460 -0.066 0.000 1.095 339 W HN 0.176 nan 8.180 nan 0.000 0.490 340 N N 0.136 118.986 118.700 0.250 0.000 2.550 340 N HA -0.065 4.669 4.740 -0.011 0.000 0.186 340 N C 1.387 176.933 175.510 0.060 0.000 1.110 340 N CA 1.479 54.611 53.050 0.137 0.000 0.912 340 N CB -0.584 37.941 38.487 0.064 0.000 0.968 340 N HN 0.364 nan 8.380 nan 0.000 0.448 341 I N -3.120 117.439 120.570 -0.017 0.000 2.584 341 I HA 0.091 4.254 4.170 -0.011 0.000 0.255 341 I C -0.198 175.854 176.117 -0.108 0.000 1.145 341 I CA 0.356 61.570 61.300 -0.143 0.000 1.462 341 I CB -0.285 37.523 38.000 -0.320 0.000 1.102 341 I HN -0.208 nan 8.210 nan 0.000 0.433 342 F N 4.299 124.378 119.950 0.215 0.000 2.427 342 F HA 0.414 4.936 4.527 -0.009 0.000 0.352 342 F C -1.840 174.116 175.800 0.261 0.000 1.100 342 F CA -2.749 55.434 58.000 0.305 0.000 1.191 342 F CB -0.070 39.132 39.000 0.336 0.000 1.128 342 F HN -0.096 nan 8.300 nan 0.000 0.533 343 P HA 0.260 nan 4.420 nan 0.000 0.279 343 P C -0.852 176.660 177.300 0.352 0.000 1.276 343 P CA -0.335 62.947 63.100 0.302 0.000 0.801 343 P CB 1.561 33.393 31.700 0.219 0.000 1.127 344 V N -2.023 118.024 119.914 0.222 0.000 2.617 344 V HA 0.523 4.636 4.120 -0.011 0.000 0.298 344 V C 0.103 176.294 176.094 0.162 0.000 1.048 344 V CA -0.766 61.655 62.300 0.202 0.000 0.964 344 V CB 0.646 32.530 31.823 0.102 0.000 1.004 344 V HN 0.268 nan 8.190 nan 0.000 0.466 345 I N 3.044 123.708 120.570 0.157 0.000 2.355 345 I HA 0.397 4.560 4.170 -0.011 0.000 0.288 345 I C 0.131 176.238 176.117 -0.017 0.000 0.999 345 I CA -0.042 61.289 61.300 0.051 0.000 1.163 345 I CB 1.694 39.709 38.000 0.024 0.000 1.316 345 I HN 0.663 nan 8.210 nan 0.000 0.454 346 S N 6.902 122.558 115.700 -0.073 0.000 2.429 346 S HA 0.524 4.987 4.470 -0.011 0.000 0.302 346 S C -0.494 173.970 174.600 -0.227 0.000 1.115 346 S CA -0.466 57.622 58.200 -0.187 0.000 1.095 346 S CB 0.916 63.987 63.200 -0.215 0.000 0.987 346 S HN 0.252 nan 8.310 nan 0.000 0.474 347 L N 4.531 125.551 121.223 -0.339 0.000 2.276 347 L HA 0.450 4.783 4.340 -0.011 0.000 0.286 347 L C -1.083 175.495 176.870 -0.487 0.000 1.024 347 L CA -0.393 54.240 54.840 -0.345 0.000 0.826 347 L CB 0.241 42.092 42.059 -0.348 0.000 1.211 347 L HN 0.558 nan 8.230 nan 0.000 0.422 348 Y N 4.528 124.544 120.300 -0.474 0.000 2.336 348 Y HA 0.489 5.033 4.550 -0.010 0.000 0.335 348 Y C 0.099 175.685 175.900 -0.524 0.000 1.046 348 Y CA -0.256 57.534 58.100 -0.516 0.000 1.198 348 Y CB 0.737 38.941 38.460 -0.425 0.000 1.182 348 Y HN 0.350 nan 8.280 nan 0.000 0.502 349 L N 4.303 125.135 121.223 -0.652 0.000 2.334 349 L HA 0.472 4.806 4.340 -0.011 0.000 0.276 349 L C 0.078 176.720 176.870 -0.379 0.000 1.014 349 L CA -1.072 53.421 54.840 -0.579 0.000 0.815 349 L CB 1.679 43.235 42.059 -0.840 0.000 1.268 349 L HN 0.627 nan 8.230 nan 0.000 0.428 350 M N 1.535 121.063 119.600 -0.119 0.000 2.251 350 M HA 0.167 4.641 4.480 -0.011 0.000 0.343 350 M C 0.585 176.978 176.300 0.156 0.000 1.245 350 M CA 0.471 55.788 55.300 0.030 0.000 1.061 350 M CB 0.648 33.285 32.600 0.062 0.000 1.723 350 M HN 0.731 nan 8.290 nan 0.000 0.449 351 G N 3.224 112.176 108.800 0.253 0.000 2.531 351 G HA2 0.221 4.174 3.960 -0.011 0.000 0.281 351 G HA3 0.221 4.174 3.960 -0.011 0.000 0.281 351 G C 0.012 175.089 174.900 0.296 0.000 1.382 351 G CA -0.391 44.962 45.100 0.422 0.000 1.045 351 G HN 0.890 nan 8.290 nan 0.000 0.533 352 E N -1.630 118.740 120.200 0.283 0.000 2.299 352 E HA 0.036 4.379 4.350 -0.011 0.000 0.193 352 E C 0.196 176.879 176.600 0.137 0.000 0.998 352 E CA 0.210 56.718 56.400 0.179 0.000 0.851 352 E CB 0.409 30.190 29.700 0.135 0.000 0.795 352 E HN 0.076 nan 8.360 nan 0.000 0.492 353 V N 1.668 121.676 119.914 0.158 0.000 2.370 353 V HA -0.008 4.105 4.120 -0.011 0.000 0.279 353 V C 1.435 177.599 176.094 0.118 0.000 1.029 353 V CA -0.038 62.334 62.300 0.120 0.000 0.870 353 V CB 1.205 33.100 31.823 0.120 0.000 0.984 353 V HN 0.144 nan 8.190 nan 0.000 0.451 354 T N 4.614 119.222 114.554 0.089 0.000 2.684 354 T HA -0.308 4.035 4.350 -0.011 0.000 0.259 354 T C 1.112 175.860 174.700 0.080 0.000 1.086 354 T CA 3.146 65.292 62.100 0.078 0.000 1.155 354 T CB -0.280 68.622 68.868 0.057 0.000 0.848 354 T HN 0.888 nan 8.240 nan 0.000 0.464 355 N N 0.541 119.289 118.700 0.080 0.000 2.273 355 N HA 0.329 5.062 4.740 -0.011 0.000 0.231 355 N C -0.155 175.414 175.510 0.100 0.000 1.134 355 N CA -0.211 52.885 53.050 0.076 0.000 0.856 355 N CB 0.463 38.985 38.487 0.058 0.000 1.068 355 N HN 0.472 nan 8.380 nan 0.000 0.510 356 Q N 0.740 120.619 119.800 0.132 0.000 2.274 356 Q HA 0.610 4.944 4.340 -0.011 0.000 0.260 356 Q C -0.686 175.440 176.000 0.210 0.000 0.974 356 Q CA -0.549 55.360 55.803 0.177 0.000 0.876 356 Q CB 1.236 30.103 28.738 0.216 0.000 1.297 356 Q HN 0.281 nan 8.270 nan 0.000 0.446 357 S N 2.714 118.555 115.700 0.236 0.000 2.651 357 S HA 0.875 5.338 4.470 -0.011 0.000 0.279 357 S C -1.624 173.144 174.600 0.280 0.000 1.148 357 S CA -0.720 57.605 58.200 0.209 0.000 0.837 357 S CB 0.898 64.181 63.200 0.138 0.000 1.138 357 S HN 0.594 nan 8.310 nan 0.000 0.478 358 F N -0.281 119.669 119.950 -0.001 0.000 2.619 358 F HA 0.790 5.309 4.527 -0.012 0.000 0.308 358 F C -0.734 174.823 175.800 -0.405 0.000 1.097 358 F CA -1.112 56.756 58.000 -0.219 0.000 0.953 358 F CB 1.245 39.892 39.000 -0.589 0.000 1.287 358 F HN 0.894 nan 8.300 nan 0.000 0.446 359 R N 3.697 123.872 120.500 -0.543 0.000 2.604 359 R HA 0.853 5.186 4.340 -0.011 0.000 0.287 359 R C -1.088 174.906 176.300 -0.510 0.000 0.970 359 R CA -0.856 54.700 56.100 -0.906 0.000 0.946 359 R CB 2.188 31.536 30.300 -1.586 0.000 1.127 359 R HN 0.971 nan 8.270 nan 0.000 0.473 360 I N -0.673 119.557 120.570 -0.568 0.000 2.406 360 I HA 0.442 4.605 4.170 -0.011 0.000 0.290 360 I C -1.089 174.878 176.117 -0.249 0.000 0.999 360 I CA -0.764 60.257 61.300 -0.464 0.000 1.124 360 I CB 2.406 39.837 38.000 -0.949 0.000 1.289 360 I HN 0.503 nan 8.210 nan 0.000 0.441 361 T N 7.723 122.281 114.554 0.006 0.000 2.779 361 T HA 0.616 4.960 4.350 -0.011 0.000 0.280 361 T C -0.140 174.659 174.700 0.164 0.000 0.987 361 T CA -0.399 61.716 62.100 0.026 0.000 0.966 361 T CB 1.448 70.306 68.868 -0.015 0.000 0.933 361 T HN 0.676 nan 8.240 nan 0.000 0.442 362 I N 1.583 122.233 120.570 0.134 0.000 2.493 362 I HA 0.668 4.831 4.170 -0.011 0.000 0.298 362 I C -0.747 175.428 176.117 0.096 0.000 0.998 362 I CA -1.214 60.164 61.300 0.129 0.000 1.137 362 I CB 1.081 39.197 38.000 0.192 0.000 1.310 362 I HN 0.463 nan 8.210 nan 0.000 0.445 363 L N 5.031 126.234 121.223 -0.033 0.000 2.454 363 L HA 0.479 4.812 4.340 -0.011 0.000 0.256 363 L C -1.672 175.001 176.870 -0.329 0.000 1.136 363 L CA -1.703 53.068 54.840 -0.115 0.000 0.804 363 L CB 0.313 42.248 42.059 -0.206 0.000 1.181 363 L HN 0.403 nan 8.230 nan 0.000 0.469 364 P HA -0.127 nan 4.420 nan 0.000 0.222 364 P C 0.975 177.900 177.300 -0.624 0.000 1.147 364 P CA 0.894 63.425 63.100 -0.948 0.000 0.790 364 P CB 0.199 31.752 31.700 -0.245 0.000 0.780 365 Q N -0.980 118.429 119.800 -0.652 0.000 2.364 365 Q HA -0.134 4.199 4.340 -0.011 0.000 0.209 365 Q C 2.016 177.808 176.000 -0.346 0.000 0.977 365 Q CA 1.287 56.636 55.803 -0.758 0.000 0.885 365 Q CB -0.432 27.765 28.738 -0.902 0.000 0.941 365 Q HN 0.439 nan 8.270 nan 0.000 0.464 366 Q N -1.478 118.140 119.800 -0.302 0.000 2.287 366 Q HA -0.027 4.306 4.340 -0.011 0.000 0.201 366 Q C 0.998 176.982 176.000 -0.026 0.000 0.946 366 Q CA 0.755 56.483 55.803 -0.125 0.000 0.868 366 Q CB 0.205 28.903 28.738 -0.067 0.000 0.967 366 Q HN 0.648 nan 8.270 nan 0.000 0.516 367 Y N -1.485 118.803 120.300 -0.020 0.000 2.490 367 Y HA 0.371 4.915 4.550 -0.010 0.000 0.281 367 Y C -0.058 175.822 175.900 -0.034 0.000 1.174 367 Y CA -0.360 57.712 58.100 -0.047 0.000 1.295 367 Y CB 0.229 38.653 38.460 -0.059 0.000 1.062 367 Y HN -0.093 nan 8.280 nan 0.000 0.522 368 L N 2.800 124.005 121.223 -0.031 0.000 2.356 368 L HA 0.400 4.733 4.340 -0.011 0.000 0.264 368 L C -0.156 176.807 176.870 0.156 0.000 1.029 368 L CA -1.183 53.682 54.840 0.042 0.000 0.897 368 L CB 0.757 42.698 42.059 -0.196 0.000 1.256 368 L HN 0.210 nan 8.230 nan 0.000 0.444 369 R N 5.778 126.399 120.500 0.203 0.000 2.347 369 R HA 0.329 4.662 4.340 -0.011 0.000 0.304 369 R C -2.227 174.266 176.300 0.321 0.000 1.072 369 R CA -1.363 54.867 56.100 0.216 0.000 0.980 369 R CB 0.786 31.162 30.300 0.126 0.000 0.986 369 R HN 0.276 nan 8.270 nan 0.000 0.448 370 P HA -0.009 nan 4.420 nan 0.000 0.268 370 P C -0.828 176.496 177.300 0.040 0.000 1.204 370 P CA 0.034 63.238 63.100 0.173 0.000 0.768 370 P CB 1.388 33.182 31.700 0.156 0.000 0.842 381 c N 1.044 119.427 118.600 -0.360 0.000 2.364 381 c HA 0.850 5.414 4.570 -0.011 0.000 0.356 381 c C -0.746 172.976 174.090 -0.613 0.000 1.201 381 c CA -0.374 55.739 56.329 -0.360 0.000 2.227 381 c CB -0.523 41.885 42.510 -0.170 0.000 2.387 381 c HN 0.529 nan 8.230 nan 0.000 0.546 382 Y N -0.380 119.963 120.300 0.072 0.000 2.615 382 Y HA 0.577 5.119 4.550 -0.013 0.000 0.341 382 Y C -0.038 175.941 175.900 0.131 0.000 1.089 382 Y CA -0.974 57.191 58.100 0.108 0.000 1.049 382 Y CB 1.301 39.843 38.460 0.137 0.000 1.296 382 Y HN 0.490 nan 8.280 nan 0.000 0.470 383 K N 0.924 121.523 120.400 0.332 0.000 2.316 383 K HA 0.417 4.731 4.320 -0.011 0.000 0.251 383 K C -1.603 175.158 176.600 0.269 0.000 0.934 383 K CA -0.929 55.520 56.287 0.271 0.000 0.802 383 K CB 1.686 34.281 32.500 0.158 0.000 1.171 383 K HN 0.530 nan 8.250 nan 0.000 0.426 384 F N 2.512 122.427 119.950 -0.058 0.000 2.533 384 F HA 0.160 4.680 4.527 -0.011 0.000 0.378 384 F C 0.566 176.332 175.800 -0.057 0.000 1.070 384 F CA -0.472 57.380 58.000 -0.247 0.000 1.172 384 F CB 0.508 39.018 39.000 -0.816 0.000 1.085 384 F HN 0.635 nan 8.300 nan 0.000 0.552 385 A N 7.578 130.268 122.820 -0.218 0.000 2.359 385 A HA 0.316 4.629 4.320 -0.011 0.000 0.240 385 A C 0.356 177.725 177.584 -0.359 0.000 1.306 385 A CA -0.084 51.835 52.037 -0.197 0.000 0.898 385 A CB -1.119 17.862 19.000 -0.031 0.000 0.956 385 A HN 0.612 nan 8.150 nan 0.000 0.497 386 I N 1.191 121.273 120.570 -0.814 0.000 2.406 386 I HA 0.356 4.520 4.170 -0.011 0.000 0.290 386 I C 0.050 176.030 176.117 -0.229 0.000 0.999 386 I CA -0.357 60.596 61.300 -0.579 0.000 1.124 386 I CB 2.111 39.636 38.000 -0.792 0.000 1.289 386 I HN 0.273 nan 8.210 nan 0.000 0.441 387 S N 4.515 120.163 115.700 -0.086 0.000 2.667 387 S HA 0.494 4.958 4.470 -0.011 0.000 0.292 387 S C -0.805 173.509 174.600 -0.477 0.000 1.126 387 S CA -0.892 57.190 58.200 -0.197 0.000 0.881 387 S CB 2.064 65.165 63.200 -0.165 0.000 1.132 387 S HN 0.640 nan 8.310 nan 0.000 0.492 388 Q N 0.200 119.427 119.800 -0.955 0.000 2.368 388 Q HA 0.578 4.911 4.340 -0.011 0.000 0.237 388 Q C -0.688 175.122 176.000 -0.316 0.000 0.987 388 Q CA -0.225 55.088 55.803 -0.816 0.000 0.896 388 Q CB 1.060 29.270 28.738 -0.879 0.000 1.241 388 Q HN 0.776 nan 8.270 nan 0.000 0.485 389 S N -0.134 115.463 115.700 -0.171 0.000 2.556 389 S HA 0.444 4.907 4.470 -0.011 0.000 0.271 389 S C -0.877 173.698 174.600 -0.042 0.000 1.135 389 S CA -0.374 57.771 58.200 -0.092 0.000 0.858 389 S CB 1.545 64.704 63.200 -0.069 0.000 1.114 389 S HN 0.651 nan 8.310 nan 0.000 0.468 390 S N 0.968 116.644 115.700 -0.039 0.000 2.819 390 S HA 0.131 4.595 4.470 -0.011 0.000 0.249 390 S C 0.926 175.498 174.600 -0.047 0.000 1.030 390 S CA 0.324 58.513 58.200 -0.018 0.000 1.052 390 S CB 0.314 63.511 63.200 -0.005 0.000 1.017 390 S HN 0.854 nan 8.310 nan 0.000 0.576 391 T N -1.022 113.491 114.554 -0.069 0.000 3.010 391 T HA 0.571 4.914 4.350 -0.011 0.000 0.257 391 T C 1.026 175.648 174.700 -0.130 0.000 1.020 391 T CA 0.757 62.793 62.100 -0.106 0.000 0.938 391 T CB 0.150 68.942 68.868 -0.126 0.000 1.049 391 T HN 1.158 nan 8.240 nan 0.000 0.522 392 G N 0.711 109.460 108.800 -0.086 0.000 2.396 392 G HA2 -0.000 3.953 3.960 -0.011 0.000 0.254 392 G HA3 -0.000 3.953 3.960 -0.011 0.000 0.254 392 G C -0.579 174.299 174.900 -0.037 0.000 1.248 392 G CA -0.452 44.613 45.100 -0.059 0.000 1.033 392 G HN 0.442 nan 8.290 nan 0.000 0.502 393 T N 0.409 114.953 114.554 -0.017 0.000 2.817 393 T HA 0.530 4.873 4.350 -0.011 0.000 0.293 393 T C 0.087 174.762 174.700 -0.043 0.000 0.964 393 T CA 0.041 62.136 62.100 -0.007 0.000 1.085 393 T CB 1.406 70.289 68.868 0.025 0.000 0.921 393 T HN 1.104 nan 8.240 nan 0.000 0.502 394 V N 5.173 125.065 119.914 -0.037 0.000 2.380 394 V HA 0.308 4.422 4.120 -0.011 0.000 0.286 394 V C 0.014 176.103 176.094 -0.009 0.000 1.015 394 V CA -0.674 61.604 62.300 -0.038 0.000 0.834 394 V CB 1.292 33.084 31.823 -0.053 0.000 1.009 394 V HN 0.917 nan 8.190 nan 0.000 0.428 395 M N 4.575 124.181 119.600 0.011 0.000 2.775 395 M HA 0.341 4.814 4.480 -0.011 0.000 0.313 395 M C 1.025 177.365 176.300 0.066 0.000 1.429 395 M CA 0.196 55.514 55.300 0.030 0.000 1.494 395 M CB 0.346 32.967 32.600 0.033 0.000 1.274 395 M HN 0.799 nan 8.290 nan 0.000 0.491 396 G N 0.885 109.716 108.800 0.052 0.000 2.508 396 G HA2 0.472 4.426 3.960 -0.011 0.000 0.278 396 G HA3 0.472 4.426 3.960 -0.011 0.000 0.278 396 G C 0.916 175.875 174.900 0.098 0.000 1.389 396 G CA 0.013 45.153 45.100 0.066 0.000 1.050 396 G HN 0.709 nan 8.290 nan 0.000 0.522 397 A N -0.953 121.931 122.820 0.108 0.000 1.915 397 A HA -0.149 4.165 4.320 -0.011 0.000 0.220 397 A C 2.627 180.295 177.584 0.141 0.000 1.198 397 A CA 3.548 55.675 52.037 0.150 0.000 0.647 397 A CB -1.252 17.874 19.000 0.209 0.000 0.825 397 A HN 1.459 nan 8.150 nan 0.000 0.456 398 V N -2.622 117.358 119.914 0.110 0.000 2.828 398 V HA -0.172 3.941 4.120 -0.011 0.000 0.260 398 V C 1.908 178.075 176.094 0.121 0.000 1.101 398 V CA 1.863 64.222 62.300 0.099 0.000 1.123 398 V CB -0.805 31.064 31.823 0.075 0.000 0.704 398 V HN 0.461 nan 8.190 nan 0.000 0.493 399 I N -0.543 120.113 120.570 0.143 0.000 2.810 399 I HA 0.101 4.265 4.170 -0.011 0.000 0.262 399 I C 2.509 178.834 176.117 0.346 0.000 1.131 399 I CA 1.293 62.714 61.300 0.202 0.000 1.453 399 I CB -0.631 37.437 38.000 0.114 0.000 1.161 399 I HN 0.306 nan 8.210 nan 0.000 0.444 400 M N 0.347 120.113 119.600 0.276 0.000 2.279 400 M HA -0.130 4.343 4.480 -0.011 0.000 0.264 400 M C 0.606 177.067 176.300 0.268 0.000 1.062 400 M CA 0.893 56.383 55.300 0.317 0.000 1.099 400 M CB -0.416 32.296 32.600 0.186 0.000 1.394 400 M HN 0.076 nan 8.290 nan 0.000 0.426 401 E N 0.037 120.331 120.200 0.157 0.000 2.413 401 E HA 0.127 4.470 4.350 -0.011 0.000 0.263 401 E C 1.001 177.551 176.600 -0.083 0.000 1.015 401 E CA 0.958 57.389 56.400 0.053 0.000 0.916 401 E CB 0.319 30.051 29.700 0.054 0.000 0.947 401 E HN 0.438 nan 8.360 nan 0.000 0.440 402 G N 2.519 111.251 108.800 -0.113 0.000 2.184 402 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.264 402 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.264 402 G C -0.140 174.500 174.900 -0.434 0.000 0.975 402 G CA 0.177 45.113 45.100 -0.274 0.000 0.642 402 G HN 0.414 nan 8.290 nan 0.000 0.536 403 F N -1.339 118.681 119.950 0.116 0.000 2.576 403 F HA 0.606 5.127 4.527 -0.009 0.000 0.313 403 F C -0.173 175.715 175.800 0.147 0.000 1.078 403 F CA -1.593 56.496 58.000 0.148 0.000 0.921 403 F CB 1.640 40.765 39.000 0.209 0.000 1.232 403 F HN 0.011 nan 8.300 nan 0.000 0.459 404 Y N 3.404 123.808 120.300 0.174 0.000 2.385 404 Y HA 0.610 5.152 4.550 -0.014 0.000 0.341 404 Y C -0.999 174.794 175.900 -0.178 0.000 0.965 404 Y CA -1.252 56.843 58.100 -0.008 0.000 1.180 404 Y CB 0.634 39.083 38.460 -0.019 0.000 1.139 404 Y HN 0.279 nan 8.280 nan 0.000 0.502 405 V N 7.301 126.926 119.914 -0.482 0.000 2.407 405 V HA 0.361 4.475 4.120 -0.011 0.000 0.278 405 V C -0.401 175.175 176.094 -0.863 0.000 1.037 405 V CA -0.919 60.920 62.300 -0.768 0.000 0.900 405 V CB 1.171 32.669 31.823 -0.542 0.000 0.983 405 V HN 0.538 nan 8.190 nan 0.000 0.459 406 V N 5.582 124.909 119.914 -0.979 0.000 2.347 406 V HA 0.408 4.522 4.120 -0.011 0.000 0.280 406 V C -0.496 175.134 176.094 -0.774 0.000 1.021 406 V CA -0.328 61.524 62.300 -0.747 0.000 0.847 406 V CB 1.160 32.642 31.823 -0.568 0.000 0.990 406 V HN 0.704 nan 8.190 nan 0.000 0.444 407 F N 2.707 122.110 119.950 -0.912 0.000 2.467 407 F HA 0.288 4.809 4.527 -0.011 0.000 0.349 407 F C 0.942 176.378 175.800 -0.606 0.000 1.182 407 F CA -0.897 56.508 58.000 -0.992 0.000 1.279 407 F CB 0.214 38.047 39.000 -1.946 0.000 1.626 407 F HN 0.436 nan 8.300 nan 0.000 0.596 408 D N 2.424 122.698 120.400 -0.209 0.000 2.541 408 D HA 0.030 4.663 4.640 -0.011 0.000 0.231 408 D C 1.490 177.822 176.300 0.055 0.000 1.163 408 D CA 0.224 54.192 54.000 -0.054 0.000 1.077 408 D CB 0.212 40.993 40.800 -0.030 0.000 1.110 408 D HN 0.442 nan 8.370 nan 0.000 0.499 409 R N 1.379 121.954 120.500 0.125 0.000 2.120 409 R HA -0.111 4.222 4.340 -0.011 0.000 0.234 409 R C 2.125 178.558 176.300 0.223 0.000 1.123 409 R CA 1.372 57.639 56.100 0.279 0.000 0.975 409 R CB 0.030 30.543 30.300 0.354 0.000 0.866 409 R HN 0.332 nan 8.270 nan 0.000 0.446 410 A N 0.958 123.875 122.820 0.162 0.000 1.902 410 A HA -0.105 4.208 4.320 -0.011 0.000 0.217 410 A C 1.850 179.478 177.584 0.073 0.000 1.181 410 A CA 1.113 53.221 52.037 0.120 0.000 0.623 410 A CB -0.148 18.913 19.000 0.101 0.000 0.818 410 A HN 0.127 nan 8.150 nan 0.000 0.443 411 R N -1.223 119.299 120.500 0.037 0.000 2.359 411 R HA 0.114 4.447 4.340 -0.011 0.000 0.231 411 R C -0.223 176.087 176.300 0.016 0.000 0.913 411 R CA 0.308 56.404 56.100 -0.007 0.000 1.075 411 R CB -0.090 30.155 30.300 -0.092 0.000 1.087 411 R HN 0.548 nan 8.270 nan 0.000 0.515 412 K N 1.638 122.082 120.400 0.073 0.000 3.419 412 K HA -0.234 4.079 4.320 -0.011 0.000 0.272 412 K C -1.001 175.655 176.600 0.093 0.000 0.973 412 K CA 0.827 57.176 56.287 0.104 0.000 0.749 412 K CB -0.639 31.902 32.500 0.069 0.000 1.403 412 K HN 0.451 nan 8.250 nan 0.000 0.456 413 R N -0.263 120.291 120.500 0.090 0.000 2.741 413 R HA 0.616 4.949 4.340 -0.011 0.000 0.274 413 R C -1.054 175.269 176.300 0.037 0.000 1.029 413 R CA -1.208 54.950 56.100 0.098 0.000 0.880 413 R CB 1.007 31.365 30.300 0.096 0.000 1.264 413 R HN 0.065 nan 8.270 nan 0.000 0.465 414 I N 0.775 121.360 120.570 0.026 0.000 2.478 414 I HA 0.454 4.618 4.170 -0.011 0.000 0.287 414 I C -0.180 175.755 176.117 -0.303 0.000 1.042 414 I CA -0.833 60.293 61.300 -0.291 0.000 1.067 414 I CB 2.333 40.065 38.000 -0.447 0.000 1.233 414 I HN 0.860 nan 8.210 nan 0.000 0.431 415 G N 5.284 113.685 108.800 -0.666 0.000 2.389 415 G HA2 0.710 4.664 3.960 -0.011 0.000 0.328 415 G HA3 0.710 4.664 3.960 -0.011 0.000 0.328 415 G C -1.324 172.974 174.900 -1.004 0.000 1.133 415 G CA -0.199 44.228 45.100 -1.122 0.000 0.891 415 G HN 0.333 nan 8.290 nan 0.000 0.485 416 F N 0.332 119.944 119.950 -0.563 0.000 2.551 416 F HA 0.737 5.257 4.527 -0.012 0.000 0.316 416 F C 0.369 176.011 175.800 -0.263 0.000 1.089 416 F CA -0.450 57.343 58.000 -0.346 0.000 0.915 416 F CB 2.859 41.729 39.000 -0.216 0.000 1.186 416 F HN 0.725 nan 8.300 nan 0.000 0.456 417 A N 1.553 124.421 122.820 0.081 0.000 2.589 417 A HA 0.681 4.994 4.320 -0.011 0.000 0.296 417 A C -1.507 176.307 177.584 0.383 0.000 1.062 417 A CA -0.798 51.329 52.037 0.151 0.000 0.686 417 A CB 0.943 19.867 19.000 -0.126 0.000 1.282 417 A HN 0.459 nan 8.150 nan 0.000 0.404 418 V N 1.580 121.716 119.914 0.369 0.000 2.673 418 V HA 0.258 4.372 4.120 -0.011 0.000 0.303 418 V C 1.209 177.468 176.094 0.274 0.000 1.046 418 V CA 0.374 62.847 62.300 0.288 0.000 1.126 418 V CB 1.216 33.120 31.823 0.134 0.000 0.934 418 V HN 0.914 nan 8.190 nan 0.000 0.487 419 S N 3.009 118.835 115.700 0.209 0.000 2.617 419 S HA 0.515 4.978 4.470 -0.011 0.000 0.269 419 S C 1.252 175.985 174.600 0.222 0.000 1.292 419 S CA -0.026 58.299 58.200 0.208 0.000 1.010 419 S CB 1.503 64.786 63.200 0.138 0.000 0.944 419 S HN 0.938 nan 8.310 nan 0.000 0.536 420 A N 2.044 124.912 122.820 0.079 0.000 1.929 420 A HA 0.068 4.381 4.320 -0.011 0.000 0.216 420 A C 1.243 178.759 177.584 -0.113 0.000 1.176 420 A CA 0.550 52.575 52.037 -0.020 0.000 0.628 420 A CB -0.803 18.156 19.000 -0.069 0.000 0.816 420 A HN 0.765 nan 8.150 nan 0.000 0.444 421 c N 0.705 119.279 118.600 -0.044 0.000 2.689 421 c HA 0.555 5.119 4.570 -0.011 0.000 0.409 421 c C 0.441 174.515 174.090 -0.027 0.000 1.293 421 c CA 0.795 57.082 56.329 -0.070 0.000 2.136 421 c CB -0.835 41.665 42.510 -0.017 0.000 2.719 421 c HN 0.921 nan 8.230 nan 0.000 0.644 426 E N 0.548 120.687 120.200 -0.101 0.000 2.232 426 E HA 0.416 4.759 4.350 -0.011 0.000 0.296 426 E C -0.561 175.810 176.600 -0.381 0.000 1.372 426 E CA 0.008 56.282 56.400 -0.209 0.000 1.527 426 E CB -0.093 29.446 29.700 -0.268 0.000 1.424 426 E HN 0.399 nan 8.360 nan 0.000 0.485 427 F N -0.896 119.044 119.950 -0.017 0.000 2.673 427 F HA 0.177 4.698 4.527 -0.011 0.000 0.416 427 F C 0.321 176.112 175.800 -0.015 0.000 0.857 427 F CA -0.444 57.552 58.000 -0.007 0.000 0.916 427 F CB 0.782 39.785 39.000 0.005 0.000 1.185 427 F HN -0.093 nan 8.300 nan 0.000 0.579 428 R N 0.315 120.902 120.500 0.145 0.000 2.698 428 R HA 0.621 4.955 4.340 -0.011 0.000 0.275 428 R C -1.072 175.213 176.300 -0.026 0.000 1.001 428 R CA -0.480 55.653 56.100 0.056 0.000 0.896 428 R CB 2.272 32.602 30.300 0.050 0.000 1.218 428 R HN -0.003 nan 8.270 nan 0.000 0.462 429 T N -1.754 112.767 114.554 -0.054 0.000 2.906 429 T HA 0.707 5.051 4.350 -0.011 0.000 0.295 429 T C -0.120 174.498 174.700 -0.137 0.000 1.061 429 T CA -0.939 61.080 62.100 -0.136 0.000 1.000 429 T CB 1.951 70.720 68.868 -0.164 0.000 1.103 429 T HN 0.645 nan 8.240 nan 0.000 0.486 430 A N 1.144 123.829 122.820 -0.225 0.000 2.445 430 A HA 0.758 5.071 4.320 -0.011 0.000 0.242 430 A C 0.506 178.044 177.584 -0.078 0.000 1.075 430 A CA -0.115 51.802 52.037 -0.199 0.000 0.777 430 A CB -0.476 18.229 19.000 -0.491 0.000 1.013 430 A HN 1.716 nan 8.150 nan 0.000 0.493 431 A N 0.772 123.672 122.820 0.133 0.000 2.566 431 A HA 0.693 5.006 4.320 -0.011 0.000 0.292 431 A C -1.221 176.524 177.584 0.268 0.000 1.112 431 A CA -0.451 51.689 52.037 0.171 0.000 0.707 431 A CB 1.553 20.590 19.000 0.061 0.000 1.302 431 A HN 1.362 nan 8.150 nan 0.000 0.409 432 V N 1.628 121.656 119.914 0.190 0.000 2.419 432 V HA 0.451 4.564 4.120 -0.011 0.000 0.287 432 V C -0.649 175.479 176.094 0.057 0.000 1.017 432 V CA -0.231 62.138 62.300 0.115 0.000 0.844 432 V CB 0.956 32.901 31.823 0.204 0.000 1.011 432 V HN 0.925 nan 8.190 nan 0.000 0.429 433 E N 2.389 122.554 120.200 -0.059 0.000 2.266 433 E HA 0.852 5.196 4.350 -0.011 0.000 0.268 433 E C 0.035 176.471 176.600 -0.273 0.000 0.879 433 E CA -0.592 55.761 56.400 -0.078 0.000 0.762 433 E CB 2.805 32.551 29.700 0.077 0.000 1.199 433 E HN 0.833 nan 8.360 nan 0.000 0.422 434 G N 1.921 110.369 108.800 -0.587 0.000 2.576 434 G HA2 0.503 4.456 3.960 -0.011 0.000 0.290 434 G HA3 0.503 4.456 3.960 -0.011 0.000 0.290 434 G C -2.936 171.594 174.900 -0.616 0.000 1.442 434 G CA -0.839 43.647 45.100 -1.025 0.000 0.792 434 G HN 0.361 nan 8.290 nan 0.000 0.491 435 P HA 0.800 nan 4.420 nan 0.000 0.289 435 P C -1.483 175.437 177.300 -0.632 0.000 1.300 435 P CA -0.631 62.202 63.100 -0.445 0.000 0.828 435 P CB 1.715 33.418 31.700 0.005 0.000 1.235 436 F N -1.599 118.344 119.950 -0.012 0.000 2.603 436 F HA 0.554 5.074 4.527 -0.012 0.000 0.317 436 F C 0.177 175.998 175.800 0.036 0.000 1.066 436 F CA -0.518 57.503 58.000 0.035 0.000 0.941 436 F CB 1.991 41.056 39.000 0.109 0.000 1.291 436 F HN 0.010 nan 8.300 nan 0.000 0.472 444 c N 1.570 120.189 118.600 0.031 0.000 2.533 444 c HA 0.485 5.048 4.570 -0.011 0.000 0.272 444 c C 1.675 175.799 174.090 0.056 0.000 1.371 444 c CA 0.323 56.676 56.329 0.041 0.000 1.758 444 c CB -0.703 41.843 42.510 0.059 0.000 1.972 444 c HN 0.592 nan 8.230 nan 0.000 0.522 445 G N 0.000 108.835 108.800 0.058 0.000 5.446 445 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 445 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 445 G CA 0.000 45.142 45.100 0.070 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925