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 3f98_1_B DATA FIRST_RESID 49 DATA SEQUENCE ASFGQTKIPR GNGPYSVGCT DLMFDHTNKG TFLRLYYPSQ DNDRLDTLWI DATA SEQUENCE PNKEYFWGLS KFLGTHWLMG NILRLLFGSM TTPANWNSPL RPGEKYPLVV DATA SEQUENCE FSHGLGAFRT LYSAIGIDLA SHGFIVAAVE HRDRSASATY YFKDQSAAEI DATA SEQUENCE GDKSWLYLRT LKQEEETHIR NEQVRQRAKE CSQALSLILD IDHGKPVKNA DATA SEQUENCE LDLKFDMEQL KDSIDREKIA VIGHSFGGAT VIQTLSEDQR FRCGIALDAW DATA SEQUENCE MFPLGDEVYS RIPQPLFFIN SEYFQYPANI IKMKKCYSPD KERKMITIRG DATA SEQUENCE SVHQNFADFT FATGKIIGHM LKLKGDIDSN VAIDLSNKAS LAFLQKHLGL DATA SEQUENCE HKDFDQWDCL IEGDDENLIP GTNINTT 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.682 177.584 0.164 0.000 1.274 49 A CA 0.000 52.104 52.037 0.112 0.000 0.836 49 A CB 0.000 19.036 19.000 0.060 0.000 0.831 50 S N 0.332 116.073 115.700 0.067 0.000 2.592 50 S HA 0.680 5.147 4.470 -0.005 0.000 0.271 50 S C -0.568 174.075 174.600 0.071 0.000 1.326 50 S CA 0.590 58.758 58.200 -0.053 0.000 1.024 50 S CB 0.247 63.384 63.200 -0.106 0.000 0.921 50 S HN 1.061 nan 8.310 nan 0.000 0.527 51 F N -1.818 118.114 119.950 -0.031 0.000 2.693 51 F HA 0.712 5.236 4.527 -0.005 0.000 0.309 51 F C 0.080 175.853 175.800 -0.045 0.000 1.129 51 F CA -1.469 56.512 58.000 -0.032 0.000 0.948 51 F CB 0.361 39.347 39.000 -0.023 0.000 1.315 51 F HN 0.618 nan 8.300 nan 0.000 0.447 52 G N 0.786 109.670 108.800 0.140 0.000 2.380 52 G HA2 0.429 4.386 3.960 -0.005 0.000 0.242 52 G HA3 0.429 4.386 3.960 -0.005 0.000 0.242 52 G C -0.518 174.423 174.900 0.069 0.000 1.298 52 G CA -0.124 44.993 45.100 0.028 0.000 0.878 52 G HN 0.871 nan 8.290 nan 0.000 0.542 53 Q N -0.178 119.596 119.800 -0.043 0.000 2.534 53 Q HA 0.103 4.440 4.340 -0.005 0.000 0.207 53 Q C 0.987 176.955 176.000 -0.053 0.000 0.735 53 Q CA 0.531 56.323 55.803 -0.018 0.000 0.904 53 Q CB 0.767 29.462 28.738 -0.071 0.000 1.294 53 Q HN 0.698 nan 8.270 nan 0.000 0.553 54 T N -1.546 112.940 114.554 -0.114 0.000 2.950 54 T HA 0.411 4.758 4.350 -0.005 0.000 0.288 54 T C 0.453 175.045 174.700 -0.180 0.000 1.035 54 T CA -0.803 61.213 62.100 -0.139 0.000 1.028 54 T CB 2.108 70.873 68.868 -0.173 0.000 1.109 54 T HN -0.056 nan 8.240 nan 0.000 0.514 55 K N 0.030 120.320 120.400 -0.184 0.000 2.057 55 K HA 0.076 4.393 4.320 -0.005 0.000 0.207 55 K C 0.571 176.969 176.600 -0.336 0.000 1.049 55 K CA 1.043 57.217 56.287 -0.189 0.000 0.931 55 K CB -0.343 32.069 32.500 -0.147 0.000 0.714 55 K HN 0.559 nan 8.250 nan 0.000 0.440 56 I N 3.714 124.014 120.570 -0.450 0.000 2.471 56 I HA 0.039 4.207 4.170 -0.005 0.000 0.286 56 I C -2.105 173.638 176.117 -0.624 0.000 1.079 56 I CA -2.253 58.642 61.300 -0.674 0.000 1.398 56 I CB 0.642 38.294 38.000 -0.580 0.000 1.403 56 I HN -0.021 nan 8.210 nan 0.000 0.530 57 P HA 0.125 nan 4.420 nan 0.000 0.271 57 P C -0.636 176.433 177.300 -0.384 0.000 1.216 57 P CA -0.290 62.488 63.100 -0.535 0.000 0.776 57 P CB 0.559 31.923 31.700 -0.560 0.000 0.881 58 R N 1.143 121.466 120.500 -0.295 0.000 2.784 58 R HA 0.273 4.610 4.340 -0.005 0.000 0.266 58 R C 1.178 177.345 176.300 -0.221 0.000 1.044 58 R CA 0.003 55.957 56.100 -0.244 0.000 1.151 58 R CB -0.043 30.118 30.300 -0.232 0.000 1.037 58 R HN 0.569 nan 8.270 nan 0.000 0.478 59 G N 0.416 109.101 108.800 -0.191 0.000 2.491 59 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.238 59 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.238 59 G C 0.179 174.978 174.900 -0.167 0.000 1.277 59 G CA -0.414 44.587 45.100 -0.164 0.000 0.851 59 G HN 0.706 nan 8.290 nan 0.000 0.573 60 N N 0.388 119.011 118.700 -0.127 0.000 2.412 60 N HA 0.092 4.829 4.740 -0.005 0.000 0.184 60 N C 1.429 176.786 175.510 -0.254 0.000 1.101 60 N CA 0.105 53.095 53.050 -0.101 0.000 0.881 60 N CB 0.404 38.913 38.487 0.035 0.000 0.969 60 N HN 0.570 nan 8.380 nan 0.000 0.459 61 G N 1.089 109.499 108.800 -0.650 0.000 2.588 61 G HA2 0.154 4.111 3.960 -0.005 0.000 0.281 61 G HA3 0.154 4.111 3.960 -0.005 0.000 0.281 61 G C -1.490 173.149 174.900 -0.435 0.000 1.236 61 G CA -0.870 43.679 45.100 -0.917 0.000 0.969 61 G HN -0.051 nan 8.290 nan 0.000 0.504 62 P HA 0.017 nan 4.420 nan 0.000 0.229 62 P C -0.522 176.590 177.300 -0.312 0.000 1.160 62 P CA 0.657 63.518 63.100 -0.398 0.000 0.777 62 P CB 0.160 31.564 31.700 -0.494 0.000 0.814 63 Y N 0.116 120.393 120.300 -0.037 0.000 2.334 63 Y HA 0.326 4.873 4.550 -0.005 0.000 0.328 63 Y C 1.403 177.274 175.900 -0.047 0.000 1.130 63 Y CA -1.306 56.785 58.100 -0.016 0.000 1.163 63 Y CB 0.354 38.819 38.460 0.009 0.000 1.207 63 Y HN -0.239 nan 8.280 nan 0.000 0.471 64 S N 1.075 116.862 115.700 0.145 0.000 2.589 64 S HA 0.439 4.907 4.470 -0.005 0.000 0.265 64 S C -0.471 174.147 174.600 0.030 0.000 1.342 64 S CA -0.634 57.596 58.200 0.050 0.000 1.005 64 S CB 0.607 63.833 63.200 0.043 0.000 0.909 64 S HN 0.369 nan 8.310 nan 0.000 0.555 65 V N 1.303 121.195 119.914 -0.037 0.000 2.588 65 V HA 0.679 4.797 4.120 -0.005 0.000 0.304 65 V C 0.646 176.610 176.094 -0.217 0.000 1.042 65 V CA -0.619 61.611 62.300 -0.117 0.000 0.877 65 V CB 1.688 33.458 31.823 -0.089 0.000 0.996 65 V HN 0.967 nan 8.190 nan 0.000 0.425 66 G N 1.468 109.931 108.800 -0.563 0.000 2.491 66 G HA2 0.606 4.563 3.960 -0.005 0.000 0.327 66 G HA3 0.606 4.563 3.960 -0.005 0.000 0.327 66 G C -1.090 173.206 174.900 -1.006 0.000 1.189 66 G CA -0.510 44.133 45.100 -0.762 0.000 0.956 66 G HN 0.900 nan 8.290 nan 0.000 0.491 67 C N -0.298 118.704 119.300 -0.496 0.000 2.782 67 C HA 0.875 5.332 4.460 -0.005 0.000 0.328 67 C C -0.160 174.651 174.990 -0.299 0.000 1.145 67 C CA -0.109 58.743 59.018 -0.276 0.000 1.358 67 C CB 0.931 28.693 27.740 0.036 0.000 1.841 67 C HN 1.030 nan 8.230 nan 0.000 0.477 68 T N 2.608 116.944 114.554 -0.363 0.000 2.787 68 T HA 0.569 4.917 4.350 -0.005 0.000 0.297 68 T C -2.021 172.527 174.700 -0.254 0.000 1.221 68 T CA -0.215 61.494 62.100 -0.652 0.000 1.006 68 T CB 1.767 70.192 68.868 -0.740 0.000 1.328 68 T HN 0.769 nan 8.240 nan 0.000 0.509 69 D N 1.348 121.696 120.400 -0.087 0.000 2.342 69 D HA 0.630 5.267 4.640 -0.005 0.000 0.243 69 D C -1.133 175.253 176.300 0.143 0.000 1.019 69 D CA -0.271 53.814 54.000 0.140 0.000 0.864 69 D CB 2.164 43.207 40.800 0.405 0.000 1.315 69 D HN 0.363 nan 8.370 nan 0.000 0.468 70 L N 1.711 123.057 121.223 0.204 0.000 2.438 70 L HA 0.558 4.895 4.340 -0.005 0.000 0.270 70 L C -1.606 175.450 176.870 0.310 0.000 0.972 70 L CA -0.411 54.548 54.840 0.200 0.000 0.831 70 L CB 1.735 43.862 42.059 0.114 0.000 1.273 70 L HN 0.383 nan 8.230 nan 0.000 0.405 71 M N 6.075 125.818 119.600 0.239 0.000 2.142 71 M HA 0.565 5.042 4.480 -0.005 0.000 0.299 71 M C -2.206 174.240 176.300 0.244 0.000 0.960 71 M CA -0.509 54.888 55.300 0.162 0.000 0.920 71 M CB 1.209 33.742 32.600 -0.113 0.000 1.541 71 M HN 0.707 nan 8.290 nan 0.000 0.429 72 F N 5.090 125.067 119.950 0.045 0.000 2.623 72 F HA 0.345 4.869 4.527 -0.005 0.000 0.323 72 F C -0.665 175.139 175.800 0.008 0.000 1.158 72 F CA -0.684 57.334 58.000 0.031 0.000 1.030 72 F CB 1.100 40.120 39.000 0.033 0.000 1.280 72 F HN 0.738 nan 8.300 nan 0.000 0.474 73 D N 3.357 123.304 120.400 -0.754 0.000 2.325 73 D HA -0.013 4.624 4.640 -0.005 0.000 0.262 73 D C 1.292 177.425 176.300 -0.279 0.000 1.263 73 D CA 0.495 54.011 54.000 -0.807 0.000 1.020 73 D CB -0.059 40.241 40.800 -0.833 0.000 1.117 73 D HN 0.712 nan 8.370 nan 0.000 0.545 74 H N -2.599 116.403 119.070 -0.113 0.000 2.547 74 H HA 0.067 4.620 4.556 -0.005 0.000 0.266 74 H C 0.311 175.713 175.328 0.124 0.000 0.988 74 H CA 0.543 56.642 56.048 0.084 0.000 1.147 74 H CB -0.825 29.004 29.762 0.112 0.000 1.365 74 H HN 0.438 nan 8.280 nan 0.000 0.589 75 T N 0.003 114.318 114.554 -0.398 0.000 2.862 75 T HA 0.028 4.375 4.350 -0.005 0.000 0.276 75 T C 1.401 175.970 174.700 -0.218 0.000 0.974 75 T CA -0.348 61.604 62.100 -0.246 0.000 0.966 75 T CB 1.156 69.801 68.868 -0.372 0.000 1.072 75 T HN 0.327 nan 8.240 nan 0.000 0.538 76 N N -0.088 118.352 118.700 -0.432 0.000 2.585 76 N HA -0.071 4.666 4.740 -0.005 0.000 0.188 76 N C 0.847 176.151 175.510 -0.343 0.000 1.102 76 N CA 0.663 53.302 53.050 -0.685 0.000 0.920 76 N CB -0.307 37.510 38.487 -1.116 0.000 0.963 76 N HN 0.476 nan 8.380 nan 0.000 0.447 77 K N -0.265 119.983 120.400 -0.254 0.000 2.374 77 K HA 0.352 4.669 4.320 -0.005 0.000 0.202 77 K C 0.713 177.224 176.600 -0.149 0.000 1.040 77 K CA -0.115 56.069 56.287 -0.172 0.000 1.085 77 K CB 0.681 33.091 32.500 -0.150 0.000 0.873 77 K HN 0.280 nan 8.250 nan 0.000 0.539 78 G N -0.635 108.058 108.800 -0.179 0.000 2.621 78 G HA2 0.150 4.108 3.960 -0.005 0.000 0.271 78 G HA3 0.150 4.108 3.960 -0.005 0.000 0.271 78 G C -0.526 174.341 174.900 -0.054 0.000 1.236 78 G CA -0.331 44.675 45.100 -0.158 0.000 0.958 78 G HN 0.083 nan 8.290 nan 0.000 0.512 79 T N 0.543 115.101 114.554 0.007 0.000 2.806 79 T HA 0.431 4.778 4.350 -0.005 0.000 0.290 79 T C -1.313 173.493 174.700 0.176 0.000 0.966 79 T CA 0.106 62.259 62.100 0.089 0.000 1.060 79 T CB 0.783 69.719 68.868 0.114 0.000 0.927 79 T HN 0.259 nan 8.240 nan 0.000 0.485 80 F N 5.905 125.837 119.950 -0.030 0.000 2.507 80 F HA 0.707 5.231 4.527 -0.005 0.000 0.328 80 F C -1.460 174.328 175.800 -0.021 0.000 1.136 80 F CA -2.167 55.809 58.000 -0.040 0.000 0.930 80 F CB 0.743 39.675 39.000 -0.114 0.000 1.166 80 F HN 0.434 nan 8.300 nan 0.000 0.436 81 L N 3.419 124.708 121.223 0.111 0.000 2.465 81 L HA 0.701 5.039 4.340 -0.005 0.000 0.257 81 L C -1.313 175.486 176.870 -0.119 0.000 0.988 81 L CA -1.105 53.687 54.840 -0.080 0.000 0.827 81 L CB 2.026 44.093 42.059 0.012 0.000 1.397 81 L HN 0.624 nan 8.230 nan 0.000 0.410 82 R N 1.782 122.177 120.500 -0.174 0.000 2.346 82 R HA 0.735 5.072 4.340 -0.005 0.000 0.311 82 R C -1.566 174.555 176.300 -0.299 0.000 0.983 82 R CA -0.583 55.383 56.100 -0.222 0.000 0.880 82 R CB 1.166 31.308 30.300 -0.264 0.000 1.100 82 R HN 0.867 nan 8.270 nan 0.000 0.453 83 L N 5.490 126.524 121.223 -0.315 0.000 2.307 83 L HA 0.443 4.780 4.340 -0.005 0.000 0.284 83 L C -1.229 175.432 176.870 -0.349 0.000 1.023 83 L CA -0.825 53.891 54.840 -0.208 0.000 0.810 83 L CB 1.110 43.104 42.059 -0.109 0.000 1.231 83 L HN 0.738 nan 8.230 nan 0.000 0.423 84 Y N 3.613 123.937 120.300 0.041 0.000 2.409 84 Y HA 0.566 5.113 4.550 -0.005 0.000 0.339 84 Y C -0.424 175.473 175.900 -0.005 0.000 1.033 84 Y CA -0.728 57.316 58.100 -0.093 0.000 1.094 84 Y CB 1.590 39.998 38.460 -0.087 0.000 1.210 84 Y HN 0.416 nan 8.280 nan 0.000 0.456 85 Y N -0.447 119.890 120.300 0.062 0.000 2.624 85 Y HA 0.672 5.220 4.550 -0.005 0.000 0.334 85 Y C -3.509 172.343 175.900 -0.080 0.000 1.155 85 Y CA -3.766 54.306 58.100 -0.046 0.000 1.046 85 Y CB 0.871 39.281 38.460 -0.083 0.000 1.316 85 Y HN 0.252 nan 8.280 nan 0.000 0.457 86 P HA 0.238 nan 4.420 nan 0.000 0.271 86 P C -0.567 176.760 177.300 0.045 0.000 1.220 86 P CA 0.181 63.201 63.100 -0.133 0.000 0.768 86 P CB 1.097 32.485 31.700 -0.519 0.000 0.848 87 S N 1.788 117.520 115.700 0.054 0.000 2.671 87 S HA 0.402 4.869 4.470 -0.005 0.000 0.299 87 S C 0.658 175.314 174.600 0.094 0.000 1.116 87 S CA -0.413 57.870 58.200 0.138 0.000 0.912 87 S CB 2.045 65.324 63.200 0.131 0.000 1.130 87 S HN 0.302 nan 8.310 nan 0.000 0.501 88 Q N -0.120 119.743 119.800 0.105 0.000 2.349 88 Q HA 0.213 4.550 4.340 -0.005 0.000 0.209 88 Q C -0.844 175.204 176.000 0.081 0.000 0.920 88 Q CA 0.635 56.489 55.803 0.086 0.000 0.901 88 Q CB 0.136 28.919 28.738 0.074 0.000 1.021 88 Q HN 0.779 nan 8.270 nan 0.000 0.519 89 D N 0.361 120.811 120.400 0.085 0.000 2.351 89 D HA 0.034 4.671 4.640 -0.005 0.000 0.251 89 D C 0.153 176.491 176.300 0.063 0.000 1.137 89 D CA 0.114 54.158 54.000 0.074 0.000 0.879 89 D CB 0.964 41.814 40.800 0.083 0.000 1.181 89 D HN 0.052 nan 8.370 nan 0.000 0.448 90 N N 1.359 120.092 118.700 0.054 0.000 2.273 90 N HA -0.057 4.680 4.740 -0.005 0.000 0.192 90 N C 0.536 176.068 175.510 0.036 0.000 1.132 90 N CA 0.072 53.145 53.050 0.039 0.000 0.887 90 N CB 0.489 38.997 38.487 0.035 0.000 1.048 90 N HN 0.183 nan 8.380 nan 0.000 0.490 91 D N 0.914 121.343 120.400 0.049 0.000 2.127 91 D HA -0.174 4.463 4.640 -0.005 0.000 0.190 91 D C 1.695 178.023 176.300 0.048 0.000 1.000 91 D CA 1.414 55.445 54.000 0.052 0.000 0.839 91 D CB 0.099 40.933 40.800 0.057 0.000 0.955 91 D HN 0.364 nan 8.370 nan 0.000 0.446 92 R N -0.357 120.176 120.500 0.055 0.000 2.128 92 R HA 0.223 4.560 4.340 -0.005 0.000 0.211 92 R C 0.791 177.124 176.300 0.055 0.000 1.067 92 R CA -0.088 56.051 56.100 0.065 0.000 1.010 92 R CB 0.167 30.523 30.300 0.092 0.000 0.922 92 R HN 0.110 nan 8.270 nan 0.000 0.457 93 L N 3.211 124.461 121.223 0.044 0.000 3.762 93 L HA -0.204 4.134 4.340 -0.005 0.000 0.460 93 L C -0.634 176.259 176.870 0.038 0.000 1.255 93 L CA 0.493 55.348 54.840 0.024 0.000 0.783 93 L CB -1.407 40.647 42.059 -0.009 0.000 1.600 93 L HN 0.450 nan 8.230 nan 0.000 0.862 94 D N -2.802 117.643 120.400 0.076 0.000 2.563 94 D HA 0.096 4.734 4.640 -0.005 0.000 0.237 94 D C 0.433 176.759 176.300 0.044 0.000 1.282 94 D CA -0.211 53.829 54.000 0.067 0.000 0.816 94 D CB 0.313 41.168 40.800 0.091 0.000 1.066 94 D HN 0.139 nan 8.370 nan 0.000 0.501 95 T N 1.648 116.247 114.554 0.075 0.000 2.814 95 T HA 0.230 4.577 4.350 -0.005 0.000 0.297 95 T C 0.047 174.714 174.700 -0.055 0.000 0.956 95 T CA -0.466 61.643 62.100 0.014 0.000 1.123 95 T CB 0.859 69.847 68.868 0.200 0.000 0.902 95 T HN 0.092 nan 8.240 nan 0.000 0.528 96 L N 4.313 125.411 121.223 -0.208 0.000 2.410 96 L HA 0.245 4.582 4.340 -0.005 0.000 0.273 96 L C 0.617 177.518 176.870 0.052 0.000 1.152 96 L CA -0.254 54.543 54.840 -0.073 0.000 0.855 96 L CB 0.521 42.489 42.059 -0.151 0.000 1.129 96 L HN 0.817 nan 8.230 nan 0.000 0.463 97 W N 6.166 127.431 121.300 -0.058 0.000 2.408 97 W HA 0.103 4.760 4.660 -0.005 0.000 0.311 97 W C 0.344 176.835 176.519 -0.047 0.000 1.190 97 W CA 0.642 57.951 57.345 -0.060 0.000 1.321 97 W CB 0.059 29.473 29.460 -0.076 0.000 1.143 97 W HN 0.325 nan 8.180 nan 0.000 0.501 98 I N 2.717 123.235 120.570 -0.086 0.000 2.495 98 I HA 0.165 4.332 4.170 -0.005 0.000 0.277 98 I C -1.591 174.492 176.117 -0.057 0.000 1.045 98 I CA -1.611 59.513 61.300 -0.295 0.000 1.135 98 I CB 1.959 39.606 38.000 -0.588 0.000 1.241 98 I HN -0.198 nan 8.210 nan 0.000 0.469 99 P HA 0.132 nan 4.420 nan 0.000 0.257 99 P C -0.497 176.881 177.300 0.130 0.000 1.281 99 P CA 0.310 63.446 63.100 0.060 0.000 0.826 99 P CB 0.364 32.090 31.700 0.045 0.000 1.237 100 N N 0.401 119.197 118.700 0.160 0.000 2.308 100 N HA 0.070 4.808 4.740 -0.005 0.000 0.283 100 N C 0.911 176.315 175.510 -0.177 0.000 1.105 100 N CA -0.494 52.559 53.050 0.004 0.000 0.840 100 N CB 2.409 40.904 38.487 0.013 0.000 1.633 100 N HN -0.069 nan 8.380 nan 0.000 0.476 101 K N 0.685 120.892 120.400 -0.320 0.000 2.147 101 K HA -0.120 4.197 4.320 -0.005 0.000 0.205 101 K C 0.556 176.554 176.600 -1.003 0.000 1.049 101 K CA 1.555 57.581 56.287 -0.434 0.000 0.936 101 K CB 0.060 32.234 32.500 -0.544 0.000 0.722 101 K HN 0.353 nan 8.250 nan 0.000 0.446 102 E N 0.562 119.906 120.200 -1.428 0.000 2.204 102 E HA -0.139 4.208 4.350 -0.005 0.000 0.195 102 E C 1.539 177.610 176.600 -0.882 0.000 0.990 102 E CA 1.144 56.595 56.400 -1.582 0.000 0.821 102 E CB -0.308 27.791 29.700 -2.668 0.000 0.750 102 E HN 0.422 nan 8.360 nan 0.000 0.477 103 Y N -0.946 118.913 120.300 -0.735 0.000 2.224 103 Y HA -0.147 4.401 4.550 -0.005 0.000 0.289 103 Y C 1.663 177.335 175.900 -0.379 0.000 1.146 103 Y CA 0.856 58.550 58.100 -0.677 0.000 1.182 103 Y CB -0.360 37.405 38.460 -1.159 0.000 0.983 103 Y HN 0.073 nan 8.280 nan 0.000 0.524 104 F N -2.243 117.711 119.950 0.005 0.000 2.163 104 F HA -0.189 4.335 4.527 -0.005 0.000 0.297 104 F C 1.780 177.740 175.800 0.266 0.000 1.094 104 F CA 0.633 58.726 58.000 0.155 0.000 1.290 104 F CB -0.997 38.084 39.000 0.134 0.000 1.017 104 F HN 0.058 nan 8.300 nan 0.000 0.483 105 W N 0.658 122.056 121.300 0.162 0.000 2.335 105 W HA -0.043 4.614 4.660 -0.005 0.000 0.311 105 W C 2.619 179.172 176.519 0.056 0.000 1.213 105 W CA 1.060 58.438 57.345 0.055 0.000 1.274 105 W CB -1.825 27.599 29.460 -0.059 0.000 1.148 105 W HN 0.067 nan 8.180 nan 0.000 0.498 106 G N 0.423 109.446 108.800 0.372 0.000 2.418 106 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.217 106 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.217 106 G C 1.689 176.803 174.900 0.356 0.000 1.158 106 G CA 1.025 46.366 45.100 0.401 0.000 0.771 106 G HN 0.212 nan 8.290 nan 0.000 0.545 107 L N 0.485 121.915 121.223 0.344 0.000 2.093 107 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 107 L C 3.114 180.165 176.870 0.302 0.000 1.085 107 L CA 1.210 56.263 54.840 0.355 0.000 0.755 107 L CB -0.374 41.869 42.059 0.307 0.000 0.904 107 L HN 0.346 nan 8.230 nan 0.000 0.435 108 S N -0.043 115.812 115.700 0.260 0.000 2.356 108 S HA -0.206 4.261 4.470 -0.005 0.000 0.223 108 S C 2.010 176.690 174.600 0.134 0.000 1.032 108 S CA 1.426 59.729 58.200 0.171 0.000 1.005 108 S CB -0.013 63.278 63.200 0.150 0.000 0.867 108 S HN 0.330 nan 8.310 nan 0.000 0.449 109 K N -0.159 120.334 120.400 0.155 0.000 2.026 109 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 109 K C 1.879 178.587 176.600 0.181 0.000 1.048 109 K CA 1.592 57.952 56.287 0.122 0.000 0.929 109 K CB -0.466 32.088 32.500 0.090 0.000 0.713 109 K HN 0.474 nan 8.250 nan 0.000 0.439 110 F N 2.018 122.026 119.950 0.098 0.000 2.126 110 F HA -0.137 4.388 4.527 -0.003 0.000 0.299 110 F C 1.650 177.479 175.800 0.049 0.000 1.096 110 F CA 1.315 59.368 58.000 0.088 0.000 1.255 110 F CB -0.261 38.809 39.000 0.117 0.000 0.997 110 F HN -0.108 nan 8.300 nan 0.000 0.479 111 L N -0.134 121.005 121.223 -0.141 0.000 2.376 111 L HA 0.098 4.436 4.340 -0.005 0.000 0.219 111 L C 1.987 178.760 176.870 -0.161 0.000 1.133 111 L CA 0.830 55.513 54.840 -0.262 0.000 0.816 111 L CB -1.069 40.929 42.059 -0.101 0.000 0.933 111 L HN 0.468 nan 8.230 nan 0.000 0.449 112 G N 0.218 108.973 108.800 -0.075 0.000 2.162 112 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.260 112 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.260 112 G C 0.478 175.373 174.900 -0.009 0.000 0.976 112 G CA 0.501 45.577 45.100 -0.040 0.000 0.655 112 G HN 0.416 nan 8.290 nan 0.000 0.533 113 T N -1.860 112.696 114.554 0.004 0.000 2.766 113 T HA 0.449 4.797 4.350 -0.005 0.000 0.295 113 T C 0.533 175.277 174.700 0.074 0.000 1.024 113 T CA -0.055 62.068 62.100 0.038 0.000 1.018 113 T CB 1.266 70.156 68.868 0.037 0.000 1.002 113 T HN 0.410 nan 8.240 nan 0.000 0.532 114 H N 0.506 119.582 119.070 0.011 0.000 2.897 114 H HA -0.060 4.494 4.556 -0.005 0.000 0.347 114 H C 0.999 176.353 175.328 0.042 0.000 1.068 114 H CA 0.197 56.271 56.048 0.043 0.000 1.426 114 H CB 0.324 30.100 29.762 0.023 0.000 1.410 114 H HN 0.984 nan 8.280 nan 0.000 0.597 115 W N 5.635 126.595 121.300 -0.567 0.000 2.274 115 W HA -0.284 4.373 4.660 -0.005 0.000 0.314 115 W C 1.174 177.600 176.519 -0.155 0.000 1.254 115 W CA 1.630 58.744 57.345 -0.386 0.000 1.265 115 W CB -0.771 28.385 29.460 -0.507 0.000 1.141 115 W HN 0.644 nan 8.180 nan 0.000 0.505 116 L N 0.489 121.235 121.223 -0.795 0.000 2.265 116 L HA -0.220 4.118 4.340 -0.005 0.000 0.215 116 L C 2.603 179.247 176.870 -0.377 0.000 1.117 116 L CA 1.473 55.777 54.840 -0.893 0.000 0.782 116 L CB -0.676 41.014 42.059 -0.614 0.000 0.914 116 L HN 0.160 nan 8.230 nan 0.000 0.441 117 M N -0.146 119.356 119.600 -0.163 0.000 2.159 117 M HA -0.103 4.374 4.480 -0.005 0.000 0.263 117 M C 2.058 178.366 176.300 0.014 0.000 1.063 117 M CA 1.889 57.163 55.300 -0.042 0.000 1.110 117 M CB -0.846 31.768 32.600 0.025 0.000 1.374 117 M HN 0.152 nan 8.290 nan 0.000 0.411 118 G N 0.216 109.033 108.800 0.027 0.000 2.446 118 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 118 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 118 G C 1.444 176.451 174.900 0.179 0.000 1.168 118 G CA 1.208 46.439 45.100 0.218 0.000 0.771 118 G HN 0.580 nan 8.290 nan 0.000 0.551 119 N N 0.601 119.307 118.700 0.009 0.000 2.104 119 N HA -0.085 4.652 4.740 -0.005 0.000 0.190 119 N C 2.286 177.738 175.510 -0.096 0.000 1.024 119 N CA 1.235 54.264 53.050 -0.035 0.000 0.853 119 N CB -0.139 38.263 38.487 -0.142 0.000 1.008 119 N HN 0.352 nan 8.380 nan 0.000 0.424 120 I N 1.470 121.978 120.570 -0.104 0.000 2.202 120 I HA -0.219 3.949 4.170 -0.005 0.000 0.242 120 I C 2.303 178.354 176.117 -0.109 0.000 1.091 120 I CA 0.800 62.036 61.300 -0.107 0.000 1.368 120 I CB -0.291 37.659 38.000 -0.083 0.000 1.058 120 I HN 0.038 nan 8.210 nan 0.000 0.410 121 L N 0.360 121.583 121.223 -0.000 0.000 2.042 121 L HA -0.250 4.087 4.340 -0.005 0.000 0.210 121 L C 2.802 179.479 176.870 -0.323 0.000 1.076 121 L CA 1.483 56.404 54.840 0.135 0.000 0.749 121 L CB -0.609 41.724 42.059 0.456 0.000 0.893 121 L HN 0.251 nan 8.230 nan 0.000 0.432 122 R N 0.470 120.585 120.500 -0.642 0.000 2.075 122 R HA -0.143 4.194 4.340 -0.005 0.000 0.232 122 R C 2.334 178.311 176.300 -0.538 0.000 1.126 122 R CA 1.194 56.623 56.100 -1.118 0.000 0.963 122 R CB -0.144 29.807 30.300 -0.581 0.000 0.858 122 R HN 0.302 nan 8.270 nan 0.000 0.435 123 L N 0.466 121.498 121.223 -0.319 0.000 2.056 123 L HA -0.177 4.161 4.340 -0.005 0.000 0.207 123 L C 2.350 179.065 176.870 -0.260 0.000 1.078 123 L CA 1.098 55.804 54.840 -0.224 0.000 0.749 123 L CB -0.311 41.649 42.059 -0.165 0.000 0.901 123 L HN 0.250 nan 8.230 nan 0.000 0.433 124 L N -1.698 119.294 121.223 -0.385 0.000 2.109 124 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 124 L C 1.596 178.098 176.870 -0.612 0.000 1.086 124 L CA 1.229 55.688 54.840 -0.635 0.000 0.760 124 L CB -0.112 41.298 42.059 -1.082 0.000 0.910 124 L HN 0.188 nan 8.230 nan 0.000 0.437 125 F N -1.839 118.129 119.950 0.029 0.000 2.746 125 F HA 0.296 4.820 4.527 -0.005 0.000 0.320 125 F C 2.052 178.008 175.800 0.259 0.000 1.097 125 F CA -0.053 58.087 58.000 0.233 0.000 1.195 125 F CB -0.649 38.674 39.000 0.537 0.000 1.056 125 F HN -0.150 nan 8.300 nan 0.000 0.562 126 G N 0.112 108.980 108.800 0.114 0.000 2.470 126 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.220 126 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.220 126 G C 1.588 176.607 174.900 0.199 0.000 1.121 126 G CA 1.337 46.533 45.100 0.160 0.000 0.766 126 G HN 0.411 nan 8.290 nan 0.000 0.553 127 S N -1.190 114.600 115.700 0.151 0.000 2.540 127 S HA 0.360 4.827 4.470 -0.005 0.000 0.218 127 S C 0.956 175.639 174.600 0.139 0.000 0.977 127 S CA -0.413 57.854 58.200 0.112 0.000 0.918 127 S CB -0.026 63.207 63.200 0.055 0.000 0.806 127 S HN 0.221 nan 8.310 nan 0.000 0.496 128 M N 3.748 123.489 119.600 0.234 0.000 2.248 128 M HA 0.170 4.647 4.480 -0.005 0.000 0.345 128 M C 0.163 176.568 176.300 0.176 0.000 1.243 128 M CA 0.459 55.883 55.300 0.207 0.000 1.090 128 M CB 0.645 33.444 32.600 0.333 0.000 1.683 128 M HN 0.490 nan 8.290 nan 0.000 0.450 129 T N 0.436 115.021 114.554 0.053 0.000 2.940 129 T HA 0.665 5.013 4.350 -0.005 0.000 0.288 129 T C -0.369 174.293 174.700 -0.063 0.000 1.045 129 T CA -0.922 61.197 62.100 0.030 0.000 1.018 129 T CB 1.903 70.775 68.868 0.007 0.000 1.151 129 T HN 0.651 nan 8.240 nan 0.000 0.529 130 T N 1.462 115.997 114.554 -0.032 0.000 2.893 130 T HA 0.579 4.926 4.350 -0.005 0.000 0.291 130 T C -2.736 171.931 174.700 -0.055 0.000 1.028 130 T CA -2.265 59.775 62.100 -0.101 0.000 0.995 130 T CB 1.635 70.480 68.868 -0.039 0.000 1.051 130 T HN 0.501 nan 8.240 nan 0.000 0.470 131 P HA 0.428 nan 4.420 nan 0.000 0.230 131 P C -1.149 176.119 177.300 -0.052 0.000 1.791 131 P CA -0.180 62.867 63.100 -0.089 0.000 1.020 131 P CB -0.415 31.195 31.700 -0.150 0.000 1.977 132 A N 2.321 125.148 122.820 0.012 0.000 2.498 132 A HA 0.594 4.911 4.320 -0.005 0.000 0.298 132 A C -0.474 177.156 177.584 0.076 0.000 1.075 132 A CA -0.767 51.291 52.037 0.034 0.000 0.714 132 A CB 1.127 20.189 19.000 0.104 0.000 1.299 132 A HN 0.128 nan 8.150 nan 0.000 0.407 133 N N 2.131 120.858 118.700 0.045 0.000 2.420 133 N HA 0.090 4.827 4.740 -0.005 0.000 0.249 133 N C -0.628 174.986 175.510 0.173 0.000 1.033 133 N CA -0.098 53.015 53.050 0.105 0.000 0.944 133 N CB 0.880 39.408 38.487 0.068 0.000 1.113 133 N HN 0.777 nan 8.380 nan 0.000 0.502 134 W N 3.471 124.793 121.300 0.037 0.000 2.397 134 W HA -0.040 4.617 4.660 -0.004 0.000 0.327 134 W C 0.037 176.629 176.519 0.121 0.000 1.421 134 W CA 0.394 57.775 57.345 0.060 0.000 1.288 134 W CB -0.186 29.314 29.460 0.066 0.000 1.312 134 W HN 0.742 nan 8.180 nan 0.000 0.559 135 N N 2.320 120.799 118.700 -0.368 0.000 2.741 135 N HA -0.261 4.476 4.740 -0.005 0.000 0.251 135 N C 0.033 175.658 175.510 0.192 0.000 1.112 135 N CA 0.788 53.747 53.050 -0.151 0.000 0.750 135 N CB -1.117 37.203 38.487 -0.279 0.000 1.119 135 N HN 0.397 nan 8.380 nan 0.000 0.561 136 S N -0.031 115.810 115.700 0.235 0.000 2.579 136 S HA 0.401 4.868 4.470 -0.005 0.000 0.275 136 S C -2.252 172.597 174.600 0.415 0.000 1.345 136 S CA -1.104 57.253 58.200 0.260 0.000 1.031 136 S CB 1.120 64.431 63.200 0.185 0.000 0.892 136 S HN -0.069 nan 8.310 nan 0.000 0.529 137 P HA 0.177 nan 4.420 nan 0.000 0.269 137 P C -0.296 177.175 177.300 0.286 0.000 1.209 137 P CA -0.632 62.569 63.100 0.168 0.000 0.776 137 P CB 0.231 31.962 31.700 0.053 0.000 0.876 138 L N 2.842 124.173 121.223 0.180 0.000 2.499 138 L HA 0.088 4.426 4.340 -0.005 0.000 0.273 138 L C 0.761 177.725 176.870 0.156 0.000 1.195 138 L CA 0.102 55.049 54.840 0.178 0.000 0.882 138 L CB -0.226 41.866 42.059 0.056 0.000 1.133 138 L HN 0.309 nan 8.230 nan 0.000 0.483 139 R N 7.254 127.857 120.500 0.172 0.000 2.421 139 R HA 0.202 4.540 4.340 -0.005 0.000 0.305 139 R C -2.254 174.142 176.300 0.160 0.000 1.039 139 R CA -1.250 54.922 56.100 0.121 0.000 1.003 139 R CB 0.233 30.554 30.300 0.035 0.000 0.959 139 R HN 0.523 nan 8.270 nan 0.000 0.427 140 P HA 0.180 nan 4.420 nan 0.000 0.271 140 P C -0.370 176.937 177.300 0.011 0.000 1.216 140 P CA -0.017 63.106 63.100 0.038 0.000 0.776 140 P CB 1.626 33.333 31.700 0.010 0.000 0.881 141 G N 2.319 111.070 108.800 -0.081 0.000 2.637 141 G HA2 0.260 4.217 3.960 -0.005 0.000 0.112 141 G HA3 0.260 4.217 3.960 -0.005 0.000 0.112 141 G C -1.240 173.525 174.900 -0.224 0.000 1.181 141 G CA -0.560 44.455 45.100 -0.143 0.000 1.150 141 G HN 0.588 nan 8.290 nan 0.000 0.561 142 E N 0.690 120.702 120.200 -0.314 0.000 2.250 142 E HA 0.604 4.951 4.350 -0.005 0.000 0.269 142 E C -0.661 175.624 176.600 -0.525 0.000 1.018 142 E CA -0.863 55.358 56.400 -0.298 0.000 0.873 142 E CB 1.641 31.238 29.700 -0.171 0.000 1.134 142 E HN 0.316 nan 8.360 nan 0.000 0.403 143 K N 1.270 121.474 120.400 -0.327 0.000 2.524 143 K HA -0.013 4.304 4.320 -0.005 0.000 0.279 143 K C -0.940 175.486 176.600 -0.290 0.000 0.993 143 K CA 0.482 56.597 56.287 -0.286 0.000 1.030 143 K CB 0.056 32.487 32.500 -0.115 0.000 0.891 143 K HN 0.359 nan 8.250 nan 0.000 0.488 144 Y N 3.257 123.555 120.300 -0.003 0.000 2.323 144 Y HA 0.211 4.758 4.550 -0.005 0.000 0.331 144 Y C -1.810 174.084 175.900 -0.009 0.000 1.092 144 Y CA -2.874 55.218 58.100 -0.014 0.000 1.150 144 Y CB 0.505 38.979 38.460 0.024 0.000 1.200 144 Y HN 0.515 nan 8.280 nan 0.000 0.472 145 P HA 0.113 nan 4.420 nan 0.000 0.272 145 P C -1.074 176.384 177.300 0.264 0.000 1.230 145 P CA -0.172 62.974 63.100 0.077 0.000 0.788 145 P CB 1.429 33.033 31.700 -0.161 0.000 0.949 146 L N 2.621 124.045 121.223 0.334 0.000 2.385 146 L HA 0.483 4.820 4.340 -0.005 0.000 0.273 146 L C -1.195 175.908 176.870 0.389 0.000 0.990 146 L CA -0.749 54.297 54.840 0.345 0.000 0.821 146 L CB 2.098 44.288 42.059 0.219 0.000 1.279 146 L HN 0.058 nan 8.230 nan 0.000 0.412 147 V N 5.485 125.620 119.914 0.368 0.000 2.459 147 V HA 0.532 4.649 4.120 -0.005 0.000 0.295 147 V C -0.458 175.806 176.094 0.283 0.000 1.029 147 V CA -0.688 61.789 62.300 0.296 0.000 0.874 147 V CB 2.022 33.951 31.823 0.177 0.000 0.985 147 V HN 0.547 nan 8.190 nan 0.000 0.438 148 V N 5.579 125.672 119.914 0.299 0.000 2.407 148 V HA 0.427 4.544 4.120 -0.005 0.000 0.278 148 V C -0.534 175.643 176.094 0.138 0.000 1.037 148 V CA -0.403 62.039 62.300 0.237 0.000 0.900 148 V CB 1.315 33.316 31.823 0.296 0.000 0.983 148 V HN 0.696 nan 8.190 nan 0.000 0.459 149 F N 3.935 123.887 119.950 0.004 0.000 2.458 149 F HA 0.622 5.146 4.527 -0.005 0.000 0.336 149 F C 0.301 176.041 175.800 -0.100 0.000 1.114 149 F CA -0.074 57.889 58.000 -0.061 0.000 0.987 149 F CB 1.890 40.869 39.000 -0.035 0.000 1.130 149 F HN 0.444 nan 8.300 nan 0.000 0.458 150 S N 4.736 120.037 115.700 -0.666 0.000 2.449 150 S HA 0.392 4.859 4.470 -0.005 0.000 0.310 150 S C -0.749 173.559 174.600 -0.487 0.000 1.096 150 S CA -0.658 57.312 58.200 -0.385 0.000 1.095 150 S CB 0.032 63.083 63.200 -0.248 0.000 1.007 150 S HN 0.827 nan 8.310 nan 0.000 0.474 151 H N 2.451 121.477 119.070 -0.073 0.000 2.603 151 H HA 0.698 5.251 4.556 -0.005 0.000 0.370 151 H C 0.859 176.245 175.328 0.097 0.000 1.225 151 H CA -0.143 55.911 56.048 0.010 0.000 1.410 151 H CB -0.012 29.917 29.762 0.278 0.000 1.495 151 H HN 0.616 nan 8.280 nan 0.000 0.602 152 G N 0.152 109.224 108.800 0.454 0.000 2.588 152 G HA2 0.311 4.268 3.960 -0.005 0.000 0.281 152 G HA3 0.311 4.268 3.960 -0.005 0.000 0.281 152 G C -0.703 174.430 174.900 0.387 0.000 1.236 152 G CA -0.858 44.443 45.100 0.335 0.000 0.969 152 G HN 0.754 nan 8.290 nan 0.000 0.504 153 L N 0.377 121.778 121.223 0.298 0.000 2.499 153 L HA 0.429 4.766 4.340 -0.005 0.000 0.273 153 L C 1.480 178.242 176.870 -0.181 0.000 1.195 153 L CA 1.941 56.905 54.840 0.207 0.000 0.882 153 L CB 0.569 42.711 42.059 0.138 0.000 1.133 153 L HN 1.362 nan 8.230 nan 0.000 0.483 154 G N 2.586 111.146 108.800 -0.399 0.000 2.199 154 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.254 154 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.254 154 G C 0.378 174.995 174.900 -0.472 0.000 0.982 154 G CA 0.409 44.816 45.100 -1.155 0.000 0.632 154 G HN 1.192 nan 8.290 nan 0.000 0.529 155 A N -0.522 122.207 122.820 -0.151 0.000 2.717 155 A HA 1.115 5.432 4.320 -0.005 0.000 0.262 155 A C -0.013 177.378 177.584 -0.321 0.000 1.483 155 A CA 0.268 52.168 52.037 -0.228 0.000 0.889 155 A CB 0.685 19.715 19.000 0.050 0.000 1.604 155 A HN 1.710 nan 8.150 nan 0.000 0.523 156 F N -4.519 115.120 119.950 -0.519 0.000 3.122 156 F HA 0.477 5.001 4.527 -0.005 0.000 0.325 156 F C 0.909 176.456 175.800 -0.422 0.000 1.162 156 F CA -0.497 57.062 58.000 -0.735 0.000 0.876 156 F CB 0.888 39.645 39.000 -0.405 0.000 1.429 156 F HN 0.616 nan 8.300 nan 0.000 0.484 157 R N -0.596 119.854 120.500 -0.084 0.000 2.189 157 R HA -0.013 4.324 4.340 -0.005 0.000 0.223 157 R C 0.929 177.229 176.300 -0.000 0.000 1.092 157 R CA 1.940 58.020 56.100 -0.033 0.000 0.989 157 R CB -0.854 29.325 30.300 -0.203 0.000 0.876 157 R HN 0.877 nan 8.270 nan 0.000 0.457 158 T N -1.720 112.775 114.554 -0.097 0.000 3.107 158 T HA 0.222 4.569 4.350 -0.005 0.000 0.249 158 T C 1.557 176.186 174.700 -0.119 0.000 1.096 158 T CA -0.146 61.912 62.100 -0.069 0.000 1.012 158 T CB 0.074 68.856 68.868 -0.144 0.000 0.977 158 T HN 0.197 nan 8.240 nan 0.000 0.527 159 L N -0.163 120.875 121.223 -0.309 0.000 2.611 159 L HA 0.327 4.664 4.340 -0.005 0.000 0.229 159 L C 0.126 176.721 176.870 -0.458 0.000 1.137 159 L CA 0.163 54.749 54.840 -0.423 0.000 0.901 159 L CB -0.227 41.362 42.059 -0.784 0.000 1.098 159 L HN 0.309 nan 8.230 nan 0.000 0.456 160 Y N -1.837 118.423 120.300 -0.067 0.000 2.672 160 Y HA 0.081 4.629 4.550 -0.005 0.000 0.272 160 Y C 1.949 177.650 175.900 -0.332 0.000 1.055 160 Y CA -0.267 57.701 58.100 -0.220 0.000 1.151 160 Y CB 0.287 38.461 38.460 -0.477 0.000 1.190 160 Y HN 0.102 nan 8.280 nan 0.000 0.574 161 S N -0.729 114.914 115.700 -0.095 0.000 2.423 161 S HA -0.169 4.299 4.470 -0.005 0.000 0.231 161 S C 2.235 176.607 174.600 -0.380 0.000 1.014 161 S CA 0.867 58.888 58.200 -0.299 0.000 0.965 161 S CB -0.166 63.019 63.200 -0.026 0.000 0.785 161 S HN 0.425 nan 8.310 nan 0.000 0.495 162 A N 2.192 124.866 122.820 -0.244 0.000 1.908 162 A HA 0.033 4.351 4.320 -0.005 0.000 0.218 162 A C 2.202 179.639 177.584 -0.245 0.000 1.181 162 A CA 1.608 53.498 52.037 -0.246 0.000 0.627 162 A CB -0.828 18.113 19.000 -0.098 0.000 0.818 162 A HN 0.599 nan 8.150 nan 0.000 0.445 163 I N -0.623 119.809 120.570 -0.230 0.000 2.163 163 I HA -0.149 4.018 4.170 -0.005 0.000 0.240 163 I C 2.755 178.649 176.117 -0.372 0.000 1.081 163 I CA 1.108 62.257 61.300 -0.253 0.000 1.353 163 I CB -0.718 37.141 38.000 -0.234 0.000 1.054 163 I HN 0.387 nan 8.210 nan 0.000 0.407 164 G N 1.188 109.637 108.800 -0.585 0.000 2.418 164 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.217 164 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.217 164 G C 1.707 176.223 174.900 -0.640 0.000 1.158 164 G CA 0.684 45.344 45.100 -0.734 0.000 0.771 164 G HN 0.307 nan 8.290 nan 0.000 0.545 165 I N 0.532 120.695 120.570 -0.679 0.000 2.252 165 I HA -0.101 4.066 4.170 -0.005 0.000 0.245 165 I C 2.396 178.393 176.117 -0.201 0.000 1.102 165 I CA 1.380 62.453 61.300 -0.378 0.000 1.385 165 I CB -0.234 37.571 38.000 -0.326 0.000 1.064 165 I HN 0.125 nan 8.210 nan 0.000 0.414 166 D N 1.109 121.392 120.400 -0.196 0.000 2.104 166 D HA -0.175 4.462 4.640 -0.005 0.000 0.194 166 D C 2.270 178.610 176.300 0.066 0.000 0.994 166 D CA 1.356 55.313 54.000 -0.071 0.000 0.830 166 D CB -0.017 40.726 40.800 -0.096 0.000 0.959 166 D HN 0.178 nan 8.370 nan 0.000 0.452 167 L N 0.045 121.241 121.223 -0.045 0.000 2.012 167 L HA -0.172 4.165 4.340 -0.005 0.000 0.210 167 L C 2.578 179.610 176.870 0.270 0.000 1.073 167 L CA 1.329 56.172 54.840 0.006 0.000 0.748 167 L CB -0.534 41.391 42.059 -0.223 0.000 0.891 167 L HN 0.079 nan 8.230 nan 0.000 0.431 168 A N -0.086 122.821 122.820 0.146 0.000 1.933 168 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 168 A C 2.503 180.205 177.584 0.196 0.000 1.175 168 A CA 1.907 54.049 52.037 0.175 0.000 0.628 168 A CB -0.755 18.291 19.000 0.076 0.000 0.814 168 A HN 0.533 nan 8.150 nan 0.000 0.444 169 S N -0.762 115.005 115.700 0.111 0.000 2.442 169 S HA -0.189 4.278 4.470 -0.005 0.000 0.236 169 S C 1.311 175.911 174.600 0.000 0.000 1.007 169 S CA 1.506 59.727 58.200 0.035 0.000 0.965 169 S CB -0.701 62.419 63.200 -0.133 0.000 0.773 169 S HN 0.716 nan 8.310 nan 0.000 0.504 170 H N 0.616 119.830 119.070 0.239 0.000 2.517 170 H HA 0.455 5.008 4.556 -0.005 0.000 0.282 170 H C 1.457 177.106 175.328 0.535 0.000 1.023 170 H CA 0.245 56.491 56.048 0.330 0.000 1.169 170 H CB 0.328 30.233 29.762 0.238 0.000 1.454 170 H HN 0.554 nan 8.280 nan 0.000 0.556 171 G N -0.313 108.867 108.800 0.633 0.000 2.144 171 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 171 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 171 G C -0.169 174.818 174.900 0.146 0.000 0.988 171 G CA -0.537 44.832 45.100 0.448 0.000 0.659 171 G HN 0.217 nan 8.290 nan 0.000 0.522 172 F N 0.213 120.290 119.950 0.213 0.000 2.377 172 F HA 0.695 5.219 4.527 -0.004 0.000 0.328 172 F C 1.160 176.999 175.800 0.065 0.000 1.094 172 F CA -0.921 57.181 58.000 0.171 0.000 1.093 172 F CB 1.029 40.136 39.000 0.179 0.000 1.214 172 F HN -0.067 nan 8.300 nan 0.000 0.518 173 I N 2.572 123.314 120.570 0.286 0.000 2.396 173 I HA 0.343 4.511 4.170 -0.005 0.000 0.292 173 I C -0.870 175.428 176.117 0.302 0.000 0.999 173 I CA -0.630 60.817 61.300 0.245 0.000 1.310 173 I CB 1.267 39.390 38.000 0.204 0.000 1.404 173 I HN 0.155 nan 8.210 nan 0.000 0.496 174 V N 5.645 125.727 119.914 0.280 0.000 2.487 174 V HA 0.579 4.696 4.120 -0.005 0.000 0.298 174 V C 0.006 176.248 176.094 0.247 0.000 1.028 174 V CA -0.645 61.822 62.300 0.278 0.000 0.860 174 V CB 1.659 33.649 31.823 0.278 0.000 0.991 174 V HN 0.812 nan 8.190 nan 0.000 0.427 175 A N 3.909 126.857 122.820 0.214 0.000 2.316 175 A HA 0.819 5.136 4.320 -0.005 0.000 0.324 175 A C 0.287 177.973 177.584 0.169 0.000 1.375 175 A CA -0.303 51.823 52.037 0.148 0.000 0.882 175 A CB 0.656 19.736 19.000 0.134 0.000 1.152 175 A HN 1.259 nan 8.150 nan 0.000 0.512 176 A N 3.316 126.223 122.820 0.145 0.000 2.316 176 A HA 0.552 4.869 4.320 -0.005 0.000 0.311 176 A C 0.173 177.790 177.584 0.055 0.000 1.339 176 A CA -0.254 51.897 52.037 0.190 0.000 0.960 176 A CB -0.170 18.971 19.000 0.235 0.000 1.152 176 A HN 0.796 nan 8.150 nan 0.000 0.547 177 V N 2.428 122.347 119.914 0.009 0.000 2.775 177 V HA 0.139 4.256 4.120 -0.005 0.000 0.299 177 V C 0.631 176.619 176.094 -0.177 0.000 1.062 177 V CA -0.120 62.095 62.300 -0.141 0.000 1.063 177 V CB 1.320 32.986 31.823 -0.261 0.000 0.994 177 V HN 0.942 nan 8.190 nan 0.000 0.483 178 E N 2.816 122.900 120.200 -0.192 0.000 2.133 178 E HA 0.289 4.636 4.350 -0.005 0.000 0.274 178 E C -0.719 175.878 176.600 -0.006 0.000 0.930 178 E CA -0.668 55.697 56.400 -0.058 0.000 0.770 178 E CB 0.572 30.130 29.700 -0.237 0.000 1.104 178 E HN 0.736 nan 8.360 nan 0.000 0.403 179 H N 3.394 122.665 119.070 0.334 0.000 2.582 179 H HA 0.205 4.759 4.556 -0.005 0.000 0.345 179 H C 0.214 175.609 175.328 0.113 0.000 1.104 179 H CA -0.212 55.897 56.048 0.101 0.000 1.390 179 H CB 1.315 31.009 29.762 -0.114 0.000 1.461 179 H HN 0.407 nan 8.280 nan 0.000 0.551 180 R N 1.166 121.760 120.500 0.158 0.000 2.552 180 R HA 0.023 4.360 4.340 -0.005 0.000 0.314 180 R C 0.394 176.711 176.300 0.029 0.000 1.041 180 R CA -0.117 56.019 56.100 0.061 0.000 1.076 180 R CB -0.032 30.246 30.300 -0.037 0.000 1.290 180 R HN 0.614 nan 8.270 nan 0.000 0.563 181 D N -0.225 120.201 120.400 0.044 0.000 2.328 181 D HA -0.032 4.605 4.640 -0.005 0.000 0.226 181 D C -0.055 176.279 176.300 0.058 0.000 1.066 181 D CA -0.193 53.809 54.000 0.004 0.000 0.861 181 D CB 0.101 40.846 40.800 -0.093 0.000 0.912 181 D HN 0.042 nan 8.370 nan 0.000 0.521 182 R N -0.605 119.955 120.500 0.100 0.000 3.878 182 R HA -0.175 4.163 4.340 -0.005 0.000 0.330 182 R C 1.077 177.486 176.300 0.182 0.000 1.186 182 R CA 0.983 57.170 56.100 0.145 0.000 0.885 182 R CB -2.794 27.587 30.300 0.136 0.000 1.377 182 R HN 0.442 nan 8.270 nan 0.000 0.523 183 S N -0.852 114.954 115.700 0.176 0.000 2.486 183 S HA 0.287 4.754 4.470 -0.005 0.000 0.220 183 S C 1.041 175.796 174.600 0.258 0.000 1.011 183 S CA 0.154 58.492 58.200 0.229 0.000 0.921 183 S CB 0.506 63.775 63.200 0.115 0.000 0.785 183 S HN 0.491 nan 8.310 nan 0.000 0.517 184 A N 2.159 125.164 122.820 0.308 0.000 2.407 184 A HA 0.561 4.878 4.320 -0.005 0.000 0.248 184 A C 1.559 179.275 177.584 0.219 0.000 1.082 184 A CA 0.101 52.309 52.037 0.284 0.000 0.785 184 A CB 0.243 19.415 19.000 0.288 0.000 1.020 184 A HN 0.575 nan 8.150 nan 0.000 0.489 185 S N 1.303 117.124 115.700 0.201 0.000 2.370 185 S HA 0.170 4.637 4.470 -0.005 0.000 0.226 185 S C 0.831 175.638 174.600 0.344 0.000 1.033 185 S CA 1.100 59.449 58.200 0.248 0.000 1.011 185 S CB -0.462 62.903 63.200 0.274 0.000 0.852 185 S HN 2.040 nan 8.310 nan 0.000 0.457 186 A N -0.698 122.301 122.820 0.298 0.000 2.594 186 A HA 0.759 5.076 4.320 -0.005 0.000 0.295 186 A C -0.479 177.248 177.584 0.239 0.000 1.071 186 A CA -0.286 51.846 52.037 0.157 0.000 0.685 186 A CB 1.694 20.674 19.000 -0.034 0.000 1.285 186 A HN 0.248 nan 8.150 nan 0.000 0.405 187 T N -0.446 114.210 114.554 0.170 0.000 2.792 187 T HA 0.741 5.088 4.350 -0.005 0.000 0.303 187 T C -1.744 172.857 174.700 -0.165 0.000 1.310 187 T CA -0.215 61.977 62.100 0.154 0.000 1.007 187 T CB 1.231 70.209 68.868 0.184 0.000 1.335 187 T HN 1.512 nan 8.240 nan 0.000 0.504 188 Y N 0.501 120.466 120.300 -0.557 0.000 2.609 188 Y HA 0.857 5.404 4.550 -0.005 0.000 0.342 188 Y C -1.141 174.379 175.900 -0.634 0.000 1.058 188 Y CA -1.392 56.107 58.100 -1.001 0.000 1.055 188 Y CB 1.095 38.304 38.460 -2.085 0.000 1.292 188 Y HN 0.921 nan 8.280 nan 0.000 0.476 189 Y N -1.298 118.545 120.300 -0.760 0.000 2.905 189 Y HA 0.817 5.364 4.550 -0.005 0.000 0.322 189 Y C -2.277 173.146 175.900 -0.795 0.000 1.455 189 Y CA -2.282 55.393 58.100 -0.708 0.000 1.083 189 Y CB 1.139 39.380 38.460 -0.364 0.000 1.473 189 Y HN 0.548 nan 8.280 nan 0.000 0.449 190 F N 0.228 120.177 119.950 -0.002 0.000 2.631 190 F HA 0.592 5.117 4.527 -0.004 0.000 0.328 190 F C 0.811 176.726 175.800 0.192 0.000 1.067 190 F CA -1.134 56.856 58.000 -0.017 0.000 0.969 190 F CB 1.726 40.743 39.000 0.028 0.000 1.332 190 F HN 0.325 nan 8.300 nan 0.000 0.490 191 K N 0.197 120.774 120.400 0.295 0.000 2.284 191 K HA 0.157 4.474 4.320 -0.005 0.000 0.198 191 K C -0.538 176.196 176.600 0.223 0.000 1.048 191 K CA 0.772 57.200 56.287 0.235 0.000 0.987 191 K CB -0.285 32.288 32.500 0.121 0.000 0.800 191 K HN 0.884 nan 8.250 nan 0.000 0.486 192 D N -2.648 117.756 120.400 0.007 0.000 2.838 192 D HA 0.023 4.661 4.640 -0.005 0.000 0.334 192 D C 0.675 176.471 176.300 -0.840 0.000 1.315 192 D CA -0.713 53.120 54.000 -0.277 0.000 0.917 192 D CB 0.533 41.285 40.800 -0.081 0.000 1.435 192 D HN -0.246 nan 8.370 nan 0.000 0.517 193 Q N 0.025 119.468 119.800 -0.595 0.000 2.061 193 Q HA -0.161 4.176 4.340 -0.005 0.000 0.204 193 Q C 1.842 177.652 176.000 -0.316 0.000 0.984 193 Q CA 2.518 58.067 55.803 -0.424 0.000 0.846 193 Q CB -0.408 28.227 28.738 -0.173 0.000 0.902 193 Q HN 0.436 nan 8.270 nan 0.000 0.421 194 S N -0.870 114.697 115.700 -0.221 0.000 2.356 194 S HA -0.136 4.331 4.470 -0.005 0.000 0.223 194 S C 1.939 176.422 174.600 -0.196 0.000 1.032 194 S CA 1.173 59.276 58.200 -0.161 0.000 1.005 194 S CB -0.613 62.529 63.200 -0.097 0.000 0.867 194 S HN 0.582 nan 8.310 nan 0.000 0.449 195 A N 1.376 124.073 122.820 -0.204 0.000 1.958 195 A HA -0.013 4.305 4.320 -0.005 0.000 0.221 195 A C 2.416 179.711 177.584 -0.481 0.000 1.178 195 A CA 2.176 54.104 52.037 -0.181 0.000 0.642 195 A CB -1.363 17.620 19.000 -0.029 0.000 0.816 195 A HN 0.765 nan 8.150 nan 0.000 0.453 196 A N 0.544 122.924 122.820 -0.733 0.000 1.855 196 A HA -0.151 4.166 4.320 -0.005 0.000 0.215 196 A C 2.012 179.269 177.584 -0.545 0.000 1.191 196 A CA 1.617 53.019 52.037 -1.058 0.000 0.613 196 A CB -0.553 18.008 19.000 -0.732 0.000 0.829 196 A HN 0.722 nan 8.150 nan 0.000 0.442 197 E N -0.018 119.991 120.200 -0.318 0.000 2.106 197 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 197 E C 1.978 178.494 176.600 -0.139 0.000 0.984 197 E CA 1.258 57.550 56.400 -0.179 0.000 0.806 197 E CB -0.471 29.158 29.700 -0.118 0.000 0.750 197 E HN 0.641 nan 8.360 nan 0.000 0.458 198 I N 1.009 121.490 120.570 -0.148 0.000 2.353 198 I HA -0.069 4.098 4.170 -0.005 0.000 0.248 198 I C 1.400 177.483 176.117 -0.056 0.000 1.119 198 I CA 1.168 62.418 61.300 -0.083 0.000 1.417 198 I CB -0.334 37.629 38.000 -0.062 0.000 1.078 198 I HN 0.382 nan 8.210 nan 0.000 0.421 199 G N 1.765 110.501 108.800 -0.106 0.000 2.171 199 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.238 199 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.238 199 G C -0.034 174.991 174.900 0.208 0.000 1.039 199 G CA 0.278 45.409 45.100 0.051 0.000 0.759 199 G HN 0.422 nan 8.290 nan 0.000 0.501 200 D N 0.955 121.469 120.400 0.190 0.000 2.435 200 D HA 0.348 4.985 4.640 -0.005 0.000 0.230 200 D C 0.867 177.264 176.300 0.161 0.000 1.215 200 D CA -0.064 54.024 54.000 0.147 0.000 0.947 200 D CB 0.086 40.936 40.800 0.083 0.000 1.048 200 D HN 0.410 nan 8.370 nan 0.000 0.512 201 K N 1.799 122.186 120.400 -0.021 0.000 2.298 201 K HA 0.265 4.583 4.320 -0.005 0.000 0.280 201 K C -0.094 176.232 176.600 -0.456 0.000 1.032 201 K CA -0.297 55.709 56.287 -0.469 0.000 0.958 201 K CB 0.972 33.048 32.500 -0.706 0.000 0.978 201 K HN 0.215 nan 8.250 nan 0.000 0.472 202 S N 2.084 117.331 115.700 -0.756 0.000 2.442 202 S HA 0.281 4.748 4.470 -0.005 0.000 0.297 202 S C -1.061 173.072 174.600 -0.779 0.000 1.131 202 S CA -0.803 56.996 58.200 -0.668 0.000 1.092 202 S CB 0.322 62.971 63.200 -0.918 0.000 0.998 202 S HN 0.344 nan 8.310 nan 0.000 0.478 203 W N 3.033 124.146 121.300 -0.312 0.000 2.438 203 W HA 0.622 5.279 4.660 -0.004 0.000 0.324 203 W C -0.382 175.959 176.519 -0.297 0.000 1.119 203 W CA -0.611 56.522 57.345 -0.353 0.000 1.221 203 W CB 0.773 29.971 29.460 -0.437 0.000 1.253 203 W HN 0.359 nan 8.180 nan 0.000 0.555 204 L N 4.388 125.549 121.223 -0.102 0.000 2.372 204 L HA 0.505 4.842 4.340 -0.005 0.000 0.274 204 L C -1.544 175.255 176.870 -0.119 0.000 0.988 204 L CA -1.028 53.818 54.840 0.010 0.000 0.833 204 L CB 0.324 42.475 42.059 0.153 0.000 1.236 204 L HN 0.337 nan 8.230 nan 0.000 0.410 205 Y N 3.625 124.061 120.300 0.228 0.000 2.453 205 Y HA 0.466 5.013 4.550 -0.004 0.000 0.326 205 Y C 0.111 176.122 175.900 0.186 0.000 1.186 205 Y CA -0.752 57.472 58.100 0.207 0.000 1.200 205 Y CB 1.444 40.016 38.460 0.186 0.000 1.247 205 Y HN 0.560 nan 8.280 nan 0.000 0.482 206 L N 3.246 124.687 121.223 0.363 0.000 2.615 206 L HA -0.007 4.330 4.340 -0.005 0.000 0.284 206 L C 0.396 177.416 176.870 0.249 0.000 1.237 206 L CA 0.309 55.314 54.840 0.275 0.000 0.905 206 L CB 0.228 42.449 42.059 0.270 0.000 1.149 206 L HN 0.655 nan 8.230 nan 0.000 0.499 207 R N 3.780 124.405 120.500 0.208 0.000 2.216 207 R HA 0.247 4.585 4.340 -0.005 0.000 0.332 207 R C -0.494 175.902 176.300 0.161 0.000 1.056 207 R CA -0.249 55.953 56.100 0.171 0.000 0.901 207 R CB 0.511 30.899 30.300 0.147 0.000 1.039 207 R HN 0.812 nan 8.270 nan 0.000 0.456 208 T N 2.736 117.373 114.554 0.138 0.000 2.897 208 T HA 0.354 4.701 4.350 -0.005 0.000 0.294 208 T C 0.339 175.092 174.700 0.088 0.000 1.004 208 T CA -0.718 61.450 62.100 0.113 0.000 1.106 208 T CB 0.950 69.873 68.868 0.092 0.000 0.949 208 T HN 0.372 nan 8.240 nan 0.000 0.520 209 L N 2.004 123.271 121.223 0.073 0.000 2.334 209 L HA 0.518 4.855 4.340 -0.005 0.000 0.276 209 L C 0.556 177.451 176.870 0.042 0.000 1.014 209 L CA -1.290 53.584 54.840 0.058 0.000 0.815 209 L CB 1.882 43.975 42.059 0.057 0.000 1.268 209 L HN 0.642 nan 8.230 nan 0.000 0.428 210 K N 0.805 121.232 120.400 0.045 0.000 2.168 210 K HA 0.049 4.366 4.320 -0.005 0.000 0.258 210 K C 0.568 177.194 176.600 0.044 0.000 1.010 210 K CA -0.356 55.956 56.287 0.042 0.000 0.929 210 K CB 0.922 33.453 32.500 0.051 0.000 0.998 210 K HN 0.392 nan 8.250 nan 0.000 0.479 211 Q N 2.032 121.855 119.800 0.038 0.000 2.112 211 Q HA -0.249 4.088 4.340 -0.005 0.000 0.206 211 Q C 1.651 177.700 176.000 0.082 0.000 0.987 211 Q CA 2.109 57.939 55.803 0.044 0.000 0.858 211 Q CB 0.003 28.762 28.738 0.035 0.000 0.905 211 Q HN 0.654 nan 8.270 nan 0.000 0.420 212 E N -0.207 120.048 120.200 0.091 0.000 2.347 212 E HA -0.192 4.155 4.350 -0.005 0.000 0.196 212 E C 1.211 177.923 176.600 0.185 0.000 1.008 212 E CA 1.252 57.730 56.400 0.130 0.000 0.852 212 E CB -0.129 29.639 29.700 0.113 0.000 0.783 212 E HN 0.633 nan 8.360 nan 0.000 0.505 213 E N 0.637 120.906 120.200 0.116 0.000 2.170 213 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 213 E C 1.878 178.433 176.600 -0.076 0.000 0.981 213 E CA 0.273 56.666 56.400 -0.011 0.000 0.830 213 E CB 0.130 29.823 29.700 -0.013 0.000 0.775 213 E HN 0.223 nan 8.360 nan 0.000 0.470 214 E N 0.413 120.654 120.200 0.068 0.000 2.097 214 E HA -0.183 4.164 4.350 -0.005 0.000 0.196 214 E C 2.196 178.981 176.600 0.308 0.000 1.000 214 E CA 1.859 58.359 56.400 0.167 0.000 0.804 214 E CB -0.430 29.341 29.700 0.119 0.000 0.740 214 E HN 0.360 nan 8.360 nan 0.000 0.454 215 T N -1.904 112.816 114.554 0.276 0.000 3.160 215 T HA -0.069 4.279 4.350 -0.005 0.000 0.257 215 T C 1.217 176.025 174.700 0.179 0.000 1.147 215 T CA 1.320 63.561 62.100 0.235 0.000 1.064 215 T CB -0.345 68.647 68.868 0.207 0.000 0.949 215 T HN 0.486 nan 8.240 nan 0.000 0.526 216 H N -1.800 117.321 119.070 0.085 0.000 3.329 216 H HA 0.464 5.017 4.556 -0.005 0.000 0.234 216 H C 1.686 177.055 175.328 0.069 0.000 0.957 216 H CA -0.390 55.685 56.048 0.046 0.000 1.066 216 H CB -0.193 29.589 29.762 0.034 0.000 1.435 216 H HN 0.243 nan 8.280 nan 0.000 0.513 217 I N 1.120 121.456 120.570 -0.390 0.000 2.353 217 I HA -0.105 4.062 4.170 -0.005 0.000 0.248 217 I C 1.940 178.084 176.117 0.045 0.000 1.119 217 I CA 0.703 61.896 61.300 -0.178 0.000 1.417 217 I CB -0.200 37.673 38.000 -0.213 0.000 1.078 217 I HN 0.175 nan 8.210 nan 0.000 0.421 218 R N 0.872 121.438 120.500 0.110 0.000 2.096 218 R HA -0.153 4.185 4.340 -0.005 0.000 0.235 218 R C 1.890 178.271 176.300 0.136 0.000 1.127 218 R CA 1.116 57.337 56.100 0.202 0.000 0.968 218 R CB -1.436 28.989 30.300 0.208 0.000 0.861 218 R HN 0.511 nan 8.270 nan 0.000 0.440 219 N N 1.285 120.004 118.700 0.032 0.000 2.142 219 N HA -0.152 4.585 4.740 -0.005 0.000 0.186 219 N C 1.315 176.835 175.510 0.017 0.000 1.023 219 N CA 1.023 54.067 53.050 -0.010 0.000 0.852 219 N CB 0.181 38.637 38.487 -0.052 0.000 0.998 219 N HN 0.352 nan 8.380 nan 0.000 0.424 220 E N 0.471 120.695 120.200 0.041 0.000 2.085 220 E HA -0.209 4.138 4.350 -0.005 0.000 0.194 220 E C 2.143 178.753 176.600 0.016 0.000 0.994 220 E CA 1.175 57.596 56.400 0.034 0.000 0.801 220 E CB -0.037 29.697 29.700 0.057 0.000 0.743 220 E HN 0.498 nan 8.360 nan 0.000 0.453 221 Q N 0.192 120.025 119.800 0.056 0.000 2.046 221 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 221 Q C 2.399 178.329 176.000 -0.118 0.000 0.975 221 Q CA 1.090 56.896 55.803 0.005 0.000 0.836 221 Q CB -0.132 28.700 28.738 0.157 0.000 0.896 221 Q HN 0.150 nan 8.270 nan 0.000 0.428 222 V N 0.961 120.878 119.914 0.005 0.000 2.490 222 V HA -0.276 3.841 4.120 -0.005 0.000 0.250 222 V C 2.073 178.088 176.094 -0.133 0.000 1.061 222 V CA 1.693 63.944 62.300 -0.081 0.000 1.064 222 V CB -0.234 31.621 31.823 0.052 0.000 0.670 222 V HN 0.286 nan 8.190 nan 0.000 0.461 223 R N -0.679 119.770 120.500 -0.086 0.000 2.075 223 R HA -0.186 4.151 4.340 -0.005 0.000 0.232 223 R C 2.388 178.636 176.300 -0.088 0.000 1.126 223 R CA 1.842 57.894 56.100 -0.079 0.000 0.963 223 R CB -0.366 29.903 30.300 -0.051 0.000 0.858 223 R HN 0.632 nan 8.270 nan 0.000 0.435 224 Q N 0.904 120.647 119.800 -0.095 0.000 2.084 224 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 224 Q C 1.996 177.921 176.000 -0.126 0.000 0.978 224 Q CA 1.534 57.282 55.803 -0.091 0.000 0.844 224 Q CB 0.106 28.795 28.738 -0.082 0.000 0.898 224 Q HN 0.242 nan 8.270 nan 0.000 0.426 225 R N -0.151 120.190 120.500 -0.265 0.000 2.091 225 R HA -0.136 4.201 4.340 -0.005 0.000 0.238 225 R C 2.365 178.560 176.300 -0.175 0.000 1.136 225 R CA 1.335 57.186 56.100 -0.415 0.000 0.959 225 R CB -0.443 29.339 30.300 -0.864 0.000 0.856 225 R HN 0.327 nan 8.270 nan 0.000 0.437 226 A N 1.438 124.160 122.820 -0.162 0.000 1.902 226 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 226 A C 2.070 179.634 177.584 -0.032 0.000 1.181 226 A CA 1.687 53.660 52.037 -0.106 0.000 0.623 226 A CB -0.436 18.501 19.000 -0.105 0.000 0.818 226 A HN 0.278 nan 8.150 nan 0.000 0.443 227 K N -0.065 120.319 120.400 -0.028 0.000 2.063 227 K HA -0.217 4.100 4.320 -0.005 0.000 0.208 227 K C 1.857 178.477 176.600 0.033 0.000 1.048 227 K CA 1.851 58.142 56.287 0.005 0.000 0.928 227 K CB -0.222 32.272 32.500 -0.010 0.000 0.713 227 K HN 0.620 nan 8.250 nan 0.000 0.442 228 E N -0.133 120.090 120.200 0.039 0.000 2.110 228 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 228 E C 2.164 178.816 176.600 0.087 0.000 0.988 228 E CA 1.361 57.807 56.400 0.076 0.000 0.804 228 E CB -0.076 29.712 29.700 0.148 0.000 0.745 228 E HN 0.413 nan 8.360 nan 0.000 0.458 229 C N 0.110 119.462 119.300 0.086 0.000 2.446 229 C HA -0.056 4.401 4.460 -0.005 0.000 0.277 229 C C 2.941 178.066 174.990 0.224 0.000 1.275 229 C CA 0.659 59.734 59.018 0.095 0.000 1.727 229 C CB -0.652 27.057 27.740 -0.051 0.000 2.010 229 C HN 0.389 nan 8.230 nan 0.000 0.486 230 S N 0.024 115.852 115.700 0.212 0.000 2.382 230 S HA -0.239 4.228 4.470 -0.005 0.000 0.228 230 S C 1.885 176.573 174.600 0.147 0.000 1.027 230 S CA 1.350 59.702 58.200 0.252 0.000 0.991 230 S CB -0.451 62.857 63.200 0.180 0.000 0.823 230 S HN 0.730 nan 8.310 nan 0.000 0.469 231 Q N 0.861 120.724 119.800 0.106 0.000 2.079 231 Q HA -0.078 4.259 4.340 -0.005 0.000 0.200 231 Q C 2.228 178.283 176.000 0.092 0.000 0.974 231 Q CA 1.278 57.129 55.803 0.080 0.000 0.840 231 Q CB -0.318 28.453 28.738 0.056 0.000 0.898 231 Q HN 0.553 nan 8.270 nan 0.000 0.430 232 A N 0.789 123.673 122.820 0.106 0.000 1.902 232 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 232 A C 1.977 179.627 177.584 0.111 0.000 1.181 232 A CA 1.375 53.477 52.037 0.109 0.000 0.623 232 A CB -0.789 18.275 19.000 0.106 0.000 0.818 232 A HN 0.490 nan 8.150 nan 0.000 0.443 233 L N 0.057 121.362 121.223 0.137 0.000 2.017 233 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 233 L C 2.500 179.385 176.870 0.025 0.000 1.073 233 L CA 2.657 57.542 54.840 0.074 0.000 0.745 233 L CB -0.820 41.236 42.059 -0.006 0.000 0.894 233 L HN 0.289 nan 8.230 nan 0.000 0.432 234 S N -0.464 115.259 115.700 0.038 0.000 2.383 234 S HA -0.172 4.295 4.470 -0.005 0.000 0.229 234 S C 1.809 176.423 174.600 0.023 0.000 1.030 234 S CA 1.518 59.736 58.200 0.029 0.000 1.002 234 S CB -0.595 62.632 63.200 0.046 0.000 0.829 234 S HN 0.478 nan 8.310 nan 0.000 0.467 235 L N 1.872 123.124 121.223 0.049 0.000 2.017 235 L HA -0.027 4.310 4.340 -0.005 0.000 0.208 235 L C 1.853 178.722 176.870 -0.002 0.000 1.073 235 L CA 1.662 56.532 54.840 0.050 0.000 0.745 235 L CB -0.632 41.493 42.059 0.111 0.000 0.894 235 L HN 0.186 nan 8.230 nan 0.000 0.432 236 I N -0.492 120.088 120.570 0.016 0.000 2.286 236 I HA -0.266 3.901 4.170 -0.005 0.000 0.248 236 I C 2.519 178.615 176.117 -0.036 0.000 1.115 236 I CA 1.332 62.634 61.300 0.004 0.000 1.392 236 I CB -1.086 36.939 38.000 0.042 0.000 1.065 236 I HN 0.324 nan 8.210 nan 0.000 0.418 237 L N -0.025 121.173 121.223 -0.042 0.000 2.156 237 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 237 L C 2.138 178.863 176.870 -0.241 0.000 1.095 237 L CA 0.966 55.768 54.840 -0.063 0.000 0.770 237 L CB -0.575 41.480 42.059 -0.008 0.000 0.914 237 L HN 0.181 nan 8.230 nan 0.000 0.439 238 D N 0.511 120.734 120.400 -0.296 0.000 2.097 238 D HA -0.152 4.486 4.640 -0.005 0.000 0.195 238 D C 2.284 178.281 176.300 -0.505 0.000 0.989 238 D CA 1.270 54.913 54.000 -0.594 0.000 0.827 238 D CB -0.050 40.597 40.800 -0.255 0.000 0.966 238 D HN 0.273 nan 8.370 nan 0.000 0.456 239 I N 0.765 121.183 120.570 -0.253 0.000 2.179 239 I HA -0.276 3.892 4.170 -0.005 0.000 0.242 239 I C 2.142 178.176 176.117 -0.138 0.000 1.088 239 I CA 1.294 62.493 61.300 -0.168 0.000 1.357 239 I CB -0.222 37.721 38.000 -0.096 0.000 1.051 239 I HN -0.049 nan 8.210 nan 0.000 0.409 240 D N 0.658 120.990 120.400 -0.114 0.000 2.133 240 D HA -0.293 4.344 4.640 -0.005 0.000 0.195 240 D C 2.069 178.361 176.300 -0.013 0.000 0.997 240 D CA 1.546 55.517 54.000 -0.047 0.000 0.840 240 D CB -0.103 40.691 40.800 -0.010 0.000 0.947 240 D HN 0.596 nan 8.370 nan 0.000 0.452 241 H N -2.284 116.777 119.070 -0.015 0.000 2.533 241 H HA 0.301 4.855 4.556 -0.005 0.000 0.271 241 H C 1.135 176.449 175.328 -0.023 0.000 1.000 241 H CA 0.524 56.561 56.048 -0.018 0.000 1.149 241 H CB 0.338 30.091 29.762 -0.015 0.000 1.375 241 H HN 0.277 nan 8.280 nan 0.000 0.582 242 G N 1.300 110.109 108.800 0.014 0.000 2.144 242 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.218 242 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.218 242 G C 0.067 174.965 174.900 -0.004 0.000 0.988 242 G CA -0.014 45.094 45.100 0.014 0.000 0.659 242 G HN 0.470 nan 8.290 nan 0.000 0.522 243 K N 1.356 121.719 120.400 -0.061 0.000 2.379 243 K HA 0.370 4.687 4.320 -0.005 0.000 0.284 243 K C -2.132 174.404 176.600 -0.107 0.000 1.044 243 K CA -1.400 54.854 56.287 -0.055 0.000 0.974 243 K CB 0.606 33.057 32.500 -0.082 0.000 0.962 243 K HN 0.052 nan 8.250 nan 0.000 0.474 244 P HA 0.026 nan 4.420 nan 0.000 0.268 244 P C -1.175 175.994 177.300 -0.218 0.000 1.204 244 P CA -0.317 62.709 63.100 -0.122 0.000 0.768 244 P CB 0.809 32.462 31.700 -0.079 0.000 0.842 245 V N 3.516 123.254 119.914 -0.293 0.000 2.686 245 V HA 0.324 4.441 4.120 -0.005 0.000 0.306 245 V C -0.042 175.808 176.094 -0.406 0.000 1.065 245 V CA -0.691 61.266 62.300 -0.572 0.000 0.894 245 V CB 2.206 33.660 31.823 -0.614 0.000 1.004 245 V HN 0.413 nan 8.190 nan 0.000 0.424 246 K N 3.879 124.034 120.400 -0.408 0.000 2.299 246 K HA 0.301 4.618 4.320 -0.005 0.000 0.268 246 K C 0.068 176.697 176.600 0.049 0.000 1.075 246 K CA -0.513 55.720 56.287 -0.091 0.000 0.936 246 K CB 0.431 32.953 32.500 0.036 0.000 1.228 246 K HN 0.688 nan 8.250 nan 0.000 0.454 247 N N 3.226 121.944 118.700 0.030 0.000 2.411 247 N HA -0.071 4.666 4.740 -0.005 0.000 0.261 247 N C 0.622 176.209 175.510 0.129 0.000 1.248 247 N CA 0.300 53.418 53.050 0.112 0.000 0.885 247 N CB 1.231 39.769 38.487 0.084 0.000 1.062 247 N HN 0.699 nan 8.380 nan 0.000 0.471 248 A N 4.790 127.712 122.820 0.169 0.000 2.121 248 A HA 0.039 4.356 4.320 -0.005 0.000 0.218 248 A C 0.913 178.517 177.584 0.033 0.000 1.154 248 A CA 0.639 52.724 52.037 0.079 0.000 0.679 248 A CB -0.152 18.926 19.000 0.130 0.000 0.795 248 A HN 0.659 nan 8.150 nan 0.000 0.458 249 L N 0.787 122.079 121.223 0.115 0.000 2.307 249 L HA 0.305 4.643 4.340 -0.005 0.000 0.282 249 L C -0.951 175.986 176.870 0.113 0.000 1.051 249 L CA -0.813 54.117 54.840 0.149 0.000 0.804 249 L CB 1.105 43.303 42.059 0.232 0.000 1.197 249 L HN 0.068 nan 8.230 nan 0.000 0.431 250 D N 5.191 125.652 120.400 0.102 0.000 2.411 250 D HA 0.504 5.141 4.640 -0.005 0.000 0.225 250 D C -0.358 176.014 176.300 0.119 0.000 1.156 250 D CA 0.199 54.248 54.000 0.082 0.000 0.874 250 D CB 1.355 42.188 40.800 0.056 0.000 1.034 250 D HN 0.264 nan 8.370 nan 0.000 0.502 251 L N 1.710 122.996 121.223 0.105 0.000 2.376 251 L HA 0.266 4.603 4.340 -0.005 0.000 0.258 251 L C 1.187 178.096 176.870 0.065 0.000 1.013 251 L CA -0.919 53.986 54.840 0.109 0.000 0.822 251 L CB 2.144 44.260 42.059 0.094 0.000 1.388 251 L HN -0.056 nan 8.230 nan 0.000 0.413 252 K N 0.858 121.287 120.400 0.048 0.000 2.211 252 K HA -0.023 4.295 4.320 -0.005 0.000 0.203 252 K C 0.234 176.846 176.600 0.020 0.000 1.050 252 K CA 0.852 57.158 56.287 0.031 0.000 0.945 252 K CB -0.167 32.355 32.500 0.036 0.000 0.732 252 K HN 0.313 nan 8.250 nan 0.000 0.451 253 F N 2.046 121.912 119.950 -0.140 0.000 2.533 253 F HA 0.000 4.524 4.527 -0.004 0.000 0.378 253 F C 0.190 175.918 175.800 -0.121 0.000 1.070 253 F CA -0.958 56.952 58.000 -0.150 0.000 1.172 253 F CB 0.206 39.080 39.000 -0.209 0.000 1.085 253 F HN -0.050 nan 8.300 nan 0.000 0.552 254 D N 6.966 127.088 120.400 -0.463 0.000 2.338 254 D HA 0.028 4.666 4.640 -0.005 0.000 0.255 254 D C 1.104 177.141 176.300 -0.438 0.000 1.237 254 D CA -0.177 53.615 54.000 -0.347 0.000 0.883 254 D CB 0.747 41.365 40.800 -0.303 0.000 1.087 254 D HN 0.486 nan 8.370 nan 0.000 0.485 255 M N 2.560 122.072 119.600 -0.145 0.000 2.446 255 M HA -0.103 4.375 4.480 -0.005 0.000 0.263 255 M C 1.172 177.405 176.300 -0.112 0.000 1.066 255 M CA 0.974 56.249 55.300 -0.040 0.000 1.087 255 M CB -0.450 32.153 32.600 0.005 0.000 1.406 255 M HN 0.555 nan 8.290 nan 0.000 0.459 256 E N -0.009 120.096 120.200 -0.159 0.000 2.478 256 E HA -0.143 4.204 4.350 -0.005 0.000 0.198 256 E C 1.671 178.185 176.600 -0.144 0.000 1.046 256 E CA 0.379 56.701 56.400 -0.131 0.000 0.870 256 E CB -0.156 29.476 29.700 -0.114 0.000 0.818 256 E HN 0.660 nan 8.360 nan 0.000 0.527 257 Q N 0.290 119.955 119.800 -0.225 0.000 2.224 257 Q HA -0.066 4.271 4.340 -0.005 0.000 0.203 257 Q C 1.950 177.890 176.000 -0.099 0.000 0.970 257 Q CA 0.741 56.420 55.803 -0.208 0.000 0.865 257 Q CB -0.019 28.490 28.738 -0.381 0.000 0.922 257 Q HN 0.308 nan 8.270 nan 0.000 0.445 258 L N 0.628 121.814 121.223 -0.062 0.000 2.554 258 L HA 0.016 4.353 4.340 -0.005 0.000 0.226 258 L C 0.934 177.798 176.870 -0.010 0.000 1.137 258 L CA 0.076 54.917 54.840 0.001 0.000 0.863 258 L CB -0.067 42.011 42.059 0.032 0.000 0.985 258 L HN 0.043 nan 8.230 nan 0.000 0.451 259 K N 1.221 121.600 120.400 -0.035 0.000 2.484 259 K HA -0.121 4.196 4.320 -0.005 0.000 0.280 259 K C -0.041 176.549 176.600 -0.016 0.000 1.013 259 K CA 0.335 56.606 56.287 -0.028 0.000 1.029 259 K CB 0.272 32.751 32.500 -0.035 0.000 0.902 259 K HN 0.076 nan 8.250 nan 0.000 0.481 260 D N 1.641 122.039 120.400 -0.004 0.000 3.012 260 D HA -0.169 4.468 4.640 -0.005 0.000 0.222 260 D C 0.599 176.889 176.300 -0.017 0.000 1.167 260 D CA 1.621 55.617 54.000 -0.007 0.000 0.854 260 D CB -1.318 39.471 40.800 -0.018 0.000 1.107 260 D HN 0.641 nan 8.370 nan 0.000 0.421 261 S N -1.470 114.233 115.700 0.006 0.000 2.503 261 S HA 0.132 4.599 4.470 -0.005 0.000 0.215 261 S C 0.834 175.464 174.600 0.051 0.000 1.003 261 S CA -0.341 57.874 58.200 0.024 0.000 0.910 261 S CB 0.791 64.051 63.200 0.100 0.000 0.790 261 S HN 0.231 nan 8.310 nan 0.000 0.514 262 I N 2.997 123.598 120.570 0.051 0.000 2.385 262 I HA 0.391 4.559 4.170 -0.005 0.000 0.294 262 I C -0.378 175.762 176.117 0.039 0.000 0.988 262 I CA -0.581 60.765 61.300 0.076 0.000 1.265 262 I CB 1.238 39.279 38.000 0.070 0.000 1.388 262 I HN 0.143 nan 8.210 nan 0.000 0.480 263 D N 6.202 126.632 120.400 0.049 0.000 2.393 263 D HA 0.151 4.789 4.640 -0.005 0.000 0.232 263 D C 1.164 177.486 176.300 0.036 0.000 1.192 263 D CA -0.186 53.830 54.000 0.027 0.000 0.882 263 D CB 0.654 41.465 40.800 0.019 0.000 1.038 263 D HN 0.385 nan 8.370 nan 0.000 0.499 264 R N 1.995 122.508 120.500 0.021 0.000 2.285 264 R HA -0.040 4.297 4.340 -0.005 0.000 0.213 264 R C 1.096 177.400 176.300 0.007 0.000 1.068 264 R CA 0.601 56.708 56.100 0.011 0.000 1.004 264 R CB 0.429 30.733 30.300 0.007 0.000 0.873 264 R HN 0.389 nan 8.270 nan 0.000 0.467 265 E N 0.608 120.818 120.200 0.017 0.000 2.478 265 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 265 E C -0.060 176.563 176.600 0.038 0.000 1.045 265 E CA 0.681 57.093 56.400 0.021 0.000 0.868 265 E CB 0.438 30.150 29.700 0.020 0.000 0.885 265 E HN 0.203 nan 8.360 nan 0.000 0.505 266 K N 0.859 121.293 120.400 0.056 0.000 2.842 266 K HA 0.405 4.723 4.320 -0.005 0.000 0.176 266 K C -0.546 176.144 176.600 0.150 0.000 1.080 266 K CA -0.076 56.269 56.287 0.097 0.000 0.954 266 K CB 0.983 33.530 32.500 0.078 0.000 1.203 266 K HN -0.108 nan 8.250 nan 0.000 0.611 267 I N 1.346 121.998 120.570 0.137 0.000 2.465 267 I HA 0.591 4.758 4.170 -0.005 0.000 0.291 267 I C -0.407 175.876 176.117 0.275 0.000 1.014 267 I CA -0.872 60.525 61.300 0.161 0.000 1.093 267 I CB 1.970 39.955 38.000 -0.024 0.000 1.267 267 I HN 0.328 nan 8.210 nan 0.000 0.431 268 A N 5.117 128.167 122.820 0.384 0.000 2.527 268 A HA 0.841 5.158 4.320 -0.005 0.000 0.293 268 A C -1.560 176.258 177.584 0.390 0.000 1.117 268 A CA -0.661 51.611 52.037 0.392 0.000 0.723 268 A CB 2.247 21.424 19.000 0.295 0.000 1.313 268 A HN 0.449 nan 8.150 nan 0.000 0.411 269 V N 2.006 121.997 119.914 0.128 0.000 2.495 269 V HA 0.753 4.870 4.120 -0.005 0.000 0.298 269 V C -1.041 174.960 176.094 -0.155 0.000 1.031 269 V CA -0.538 61.659 62.300 -0.172 0.000 0.871 269 V CB 1.067 32.453 31.823 -0.728 0.000 0.988 269 V HN 0.707 nan 8.190 nan 0.000 0.432 270 I N 5.318 125.776 120.570 -0.187 0.000 2.730 270 I HA 0.896 5.063 4.170 -0.005 0.000 0.298 270 I C 0.197 175.914 176.117 -0.666 0.000 1.089 270 I CA -0.594 60.552 61.300 -0.257 0.000 1.041 270 I CB 2.468 40.458 38.000 -0.016 0.000 1.235 270 I HN 0.801 nan 8.210 nan 0.000 0.423 271 G N 2.118 110.478 108.800 -0.734 0.000 2.632 271 G HA2 0.305 4.262 3.960 -0.005 0.000 0.292 271 G HA3 0.305 4.262 3.960 -0.005 0.000 0.292 271 G C -2.244 172.293 174.900 -0.605 0.000 1.465 271 G CA -0.463 44.029 45.100 -1.014 0.000 0.824 271 G HN 0.701 nan 8.290 nan 0.000 0.509 272 H N 1.020 119.700 119.070 -0.649 0.000 2.459 272 H HA 0.566 5.119 4.556 -0.005 0.000 0.332 272 H C 0.997 176.250 175.328 -0.125 0.000 1.094 272 H CA 0.533 56.400 56.048 -0.301 0.000 1.224 272 H CB 1.805 31.518 29.762 -0.081 0.000 1.449 272 H HN 0.962 nan 8.280 nan 0.000 0.484 273 S N 3.649 119.077 115.700 -0.454 0.000 4.157 273 S HA -0.362 4.105 4.470 -0.005 0.000 0.542 273 S C 1.439 176.083 174.600 0.074 0.000 1.864 273 S CA 1.573 59.560 58.200 -0.355 0.000 4.245 273 S CB -1.773 60.956 63.200 -0.786 0.000 0.266 273 S HN 0.790 nan 8.310 nan 0.000 0.457 274 F N 2.227 122.230 119.950 0.088 0.000 2.161 274 F HA -0.009 4.516 4.527 -0.004 0.000 0.300 274 F C 2.390 178.157 175.800 -0.056 0.000 1.089 274 F CA 1.279 59.402 58.000 0.206 0.000 1.282 274 F CB -0.704 38.415 39.000 0.199 0.000 1.010 274 F HN 0.559 nan 8.300 nan 0.000 0.485 275 G N -0.650 108.171 108.800 0.035 0.000 2.443 275 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.219 275 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.219 275 G C 1.732 176.498 174.900 -0.223 0.000 1.131 275 G CA 0.704 45.679 45.100 -0.208 0.000 0.775 275 G HN 0.517 nan 8.290 nan 0.000 0.547 276 G N 1.021 109.737 108.800 -0.139 0.000 2.394 276 G HA2 0.110 4.067 3.960 -0.005 0.000 0.215 276 G HA3 0.110 4.067 3.960 -0.005 0.000 0.215 276 G C 2.038 176.902 174.900 -0.060 0.000 1.165 276 G CA 1.324 46.349 45.100 -0.124 0.000 0.784 276 G HN 0.554 nan 8.290 nan 0.000 0.535 277 A N 0.476 123.308 122.820 0.020 0.000 1.940 277 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 277 A C 2.510 180.055 177.584 -0.066 0.000 1.176 277 A CA 2.479 54.515 52.037 -0.001 0.000 0.631 277 A CB -0.961 18.050 19.000 0.019 0.000 0.814 277 A HN 0.295 nan 8.150 nan 0.000 0.446 278 T N -0.333 114.163 114.554 -0.097 0.000 2.746 278 T HA -0.118 4.230 4.350 -0.005 0.000 0.267 278 T C 1.865 176.428 174.700 -0.229 0.000 1.039 278 T CA 1.444 63.425 62.100 -0.199 0.000 1.142 278 T CB -0.462 68.233 68.868 -0.289 0.000 0.866 278 T HN 0.167 nan 8.240 nan 0.000 0.444 279 V N 1.422 121.189 119.914 -0.245 0.000 2.282 279 V HA -0.197 3.920 4.120 -0.005 0.000 0.249 279 V C 2.366 178.325 176.094 -0.225 0.000 1.057 279 V CA 1.671 63.805 62.300 -0.276 0.000 1.032 279 V CB -0.584 31.074 31.823 -0.274 0.000 0.645 279 V HN 0.490 nan 8.190 nan 0.000 0.447 280 I N -0.640 119.829 120.570 -0.169 0.000 2.202 280 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 280 I C 2.639 178.667 176.117 -0.147 0.000 1.091 280 I CA 1.692 62.912 61.300 -0.134 0.000 1.368 280 I CB -0.377 37.580 38.000 -0.072 0.000 1.058 280 I HN 0.327 nan 8.210 nan 0.000 0.410 281 Q N 0.792 120.499 119.800 -0.155 0.000 2.096 281 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 281 Q C 2.094 178.015 176.000 -0.132 0.000 0.982 281 Q CA 2.592 58.306 55.803 -0.148 0.000 0.850 281 Q CB -0.397 28.256 28.738 -0.142 0.000 0.901 281 Q HN 0.406 nan 8.270 nan 0.000 0.422 282 T N 0.796 115.249 114.554 -0.168 0.000 2.708 282 T HA -0.111 4.236 4.350 -0.005 0.000 0.266 282 T C 1.723 176.361 174.700 -0.103 0.000 1.037 282 T CA 1.394 63.390 62.100 -0.173 0.000 1.146 282 T CB -0.319 68.330 68.868 -0.365 0.000 0.865 282 T HN 0.232 nan 8.240 nan 0.000 0.435 283 L N 1.629 122.777 121.223 -0.125 0.000 2.042 283 L HA -0.143 4.195 4.340 -0.005 0.000 0.210 283 L C 2.884 179.750 176.870 -0.007 0.000 1.076 283 L CA 1.578 56.397 54.840 -0.034 0.000 0.749 283 L CB -0.778 41.248 42.059 -0.055 0.000 0.893 283 L HN 0.401 nan 8.230 nan 0.000 0.432 284 S N -1.125 114.547 115.700 -0.046 0.000 2.474 284 S HA -0.147 4.320 4.470 -0.005 0.000 0.235 284 S C 1.561 176.149 174.600 -0.020 0.000 0.997 284 S CA 1.055 59.229 58.200 -0.043 0.000 0.949 284 S CB -0.122 63.026 63.200 -0.086 0.000 0.766 284 S HN 0.536 nan 8.310 nan 0.000 0.517 285 E N -0.030 120.167 120.200 -0.005 0.000 2.413 285 E HA 0.174 4.521 4.350 -0.005 0.000 0.203 285 E C -0.587 176.045 176.600 0.053 0.000 0.957 285 E CA 0.130 56.538 56.400 0.012 0.000 0.950 285 E CB 0.438 30.138 29.700 0.001 0.000 0.957 285 E HN 0.378 nan 8.360 nan 0.000 0.497 286 D N 0.475 120.935 120.400 0.101 0.000 2.336 286 D HA 0.063 4.700 4.640 -0.005 0.000 0.248 286 D C 0.265 176.673 176.300 0.181 0.000 1.326 286 D CA -0.136 53.960 54.000 0.160 0.000 0.973 286 D CB 0.966 41.936 40.800 0.284 0.000 1.255 286 D HN -0.245 nan 8.370 nan 0.000 0.558 287 Q N 1.821 121.675 119.800 0.090 0.000 2.482 287 Q HA 0.059 4.396 4.340 -0.005 0.000 0.209 287 Q C 1.358 177.381 176.000 0.037 0.000 0.961 287 Q CA 0.361 56.207 55.803 0.071 0.000 0.945 287 Q CB 0.277 29.038 28.738 0.038 0.000 1.012 287 Q HN 0.499 nan 8.270 nan 0.000 0.515 288 R N -0.620 119.864 120.500 -0.026 0.000 2.148 288 R HA -0.027 4.310 4.340 -0.005 0.000 0.227 288 R C 0.085 176.259 176.300 -0.209 0.000 1.103 288 R CA 0.386 56.395 56.100 -0.153 0.000 0.983 288 R CB 0.022 30.157 30.300 -0.275 0.000 0.874 288 R HN 0.054 nan 8.270 nan 0.000 0.451 289 F N 0.872 120.841 119.950 0.033 0.000 2.445 289 F HA 0.156 4.680 4.527 -0.004 0.000 0.359 289 F C 1.366 177.188 175.800 0.037 0.000 1.101 289 F CA -0.291 57.734 58.000 0.040 0.000 1.177 289 F CB 0.904 39.920 39.000 0.026 0.000 1.110 289 F HN -0.316 nan 8.300 nan 0.000 0.522 290 R N 1.890 122.516 120.500 0.210 0.000 2.246 290 R HA 0.153 4.491 4.340 -0.005 0.000 0.199 290 R C -0.031 176.344 176.300 0.125 0.000 0.984 290 R CA 0.357 56.538 56.100 0.134 0.000 1.015 290 R CB -0.727 29.634 30.300 0.102 0.000 0.930 290 R HN 0.709 nan 8.270 nan 0.000 0.475 291 C N -3.972 115.431 119.300 0.172 0.000 3.312 291 C HA 0.871 5.328 4.460 -0.005 0.000 0.332 291 C C -0.161 174.930 174.990 0.169 0.000 1.340 291 C CA -0.916 58.197 59.018 0.159 0.000 1.265 291 C CB 1.575 29.428 27.740 0.189 0.000 1.563 291 C HN 0.308 nan 8.230 nan 0.000 0.471 292 G N 0.243 109.122 108.800 0.132 0.000 2.612 292 G HA2 0.800 4.757 3.960 -0.005 0.000 0.298 292 G HA3 0.800 4.757 3.960 -0.005 0.000 0.298 292 G C -1.723 173.145 174.900 -0.053 0.000 1.336 292 G CA -0.779 44.319 45.100 -0.003 0.000 0.953 292 G HN 0.997 nan 8.290 nan 0.000 0.482 293 I N 1.098 121.587 120.570 -0.134 0.000 2.468 293 I HA 0.516 4.683 4.170 -0.005 0.000 0.285 293 I C 0.121 176.050 176.117 -0.314 0.000 1.039 293 I CA -0.878 60.275 61.300 -0.245 0.000 1.074 293 I CB 2.193 40.107 38.000 -0.143 0.000 1.228 293 I HN 0.586 nan 8.210 nan 0.000 0.436 294 A N 7.968 130.552 122.820 -0.394 0.000 2.271 294 A HA 0.775 5.092 4.320 -0.005 0.000 0.317 294 A C -0.636 176.759 177.584 -0.313 0.000 1.245 294 A CA -0.433 51.414 52.037 -0.316 0.000 0.857 294 A CB 0.474 19.326 19.000 -0.245 0.000 1.175 294 A HN 0.714 nan 8.150 nan 0.000 0.512 295 L N 2.481 123.484 121.223 -0.367 0.000 2.262 295 L HA 0.311 4.648 4.340 -0.005 0.000 0.288 295 L C -0.230 176.352 176.870 -0.480 0.000 1.035 295 L CA -0.573 53.887 54.840 -0.634 0.000 0.820 295 L CB 0.649 42.221 42.059 -0.812 0.000 1.204 295 L HN 0.734 nan 8.230 nan 0.000 0.424 296 D N 2.778 122.982 120.400 -0.326 0.000 2.697 296 D HA -0.177 4.461 4.640 -0.005 0.000 0.235 296 D C 0.525 176.836 176.300 0.020 0.000 1.167 296 D CA 0.937 54.928 54.000 -0.016 0.000 0.656 296 D CB -0.125 40.722 40.800 0.079 0.000 1.025 296 D HN 0.721 nan 8.370 nan 0.000 0.419 297 A N 0.230 123.100 122.820 0.083 0.000 2.561 297 A HA 0.221 4.538 4.320 -0.005 0.000 0.234 297 A C 0.217 177.969 177.584 0.281 0.000 1.055 297 A CA 0.327 52.448 52.037 0.140 0.000 0.756 297 A CB 0.192 19.320 19.000 0.213 0.000 0.986 297 A HN 0.433 nan 8.150 nan 0.000 0.505 298 W N 4.478 125.820 121.300 0.070 0.000 2.294 298 W HA 0.524 5.181 4.660 -0.004 0.000 0.314 298 W C 0.116 176.692 176.519 0.095 0.000 1.044 298 W CA -1.223 56.207 57.345 0.142 0.000 1.284 298 W CB 0.935 30.446 29.460 0.085 0.000 1.231 298 W HN 0.616 nan 8.180 nan 0.000 0.419 299 M N 5.434 124.958 119.600 -0.126 0.000 2.541 299 M HA -0.015 4.462 4.480 -0.005 0.000 0.252 299 M C 1.651 177.746 176.300 -0.342 0.000 1.125 299 M CA 0.321 55.517 55.300 -0.174 0.000 1.091 299 M CB -1.336 31.236 32.600 -0.048 0.000 1.420 299 M HN 0.640 nan 8.290 nan 0.000 0.486 300 F N 3.029 122.528 119.950 -0.752 0.000 2.115 300 F HA -0.171 4.354 4.527 -0.004 0.000 0.300 300 F C -0.802 174.645 175.800 -0.588 0.000 1.092 300 F CA 2.074 59.706 58.000 -0.615 0.000 1.245 300 F CB -1.417 37.236 39.000 -0.579 0.000 0.995 300 F HN 0.147 nan 8.300 nan 0.000 0.481 301 P HA -0.103 nan 4.420 nan 0.000 0.222 301 P C -0.068 177.032 177.300 -0.332 0.000 1.147 301 P CA 0.987 63.815 63.100 -0.453 0.000 0.790 301 P CB -0.070 31.424 31.700 -0.343 0.000 0.780 302 L N -0.493 120.540 121.223 -0.318 0.000 2.349 302 L HA 0.327 4.664 4.340 -0.005 0.000 0.275 302 L C 1.254 177.982 176.870 -0.236 0.000 1.115 302 L CA -0.703 53.989 54.840 -0.247 0.000 0.820 302 L CB 0.430 42.352 42.059 -0.228 0.000 1.135 302 L HN -0.030 nan 8.230 nan 0.000 0.445 303 G N 0.603 109.274 108.800 -0.214 0.000 2.507 303 G HA2 0.091 4.049 3.960 -0.005 0.000 0.271 303 G HA3 0.091 4.049 3.960 -0.005 0.000 0.271 303 G C 0.302 175.104 174.900 -0.163 0.000 1.189 303 G CA -0.431 44.571 45.100 -0.164 0.000 0.859 303 G HN 0.686 nan 8.290 nan 0.000 0.542 304 D N -0.048 120.326 120.400 -0.044 0.000 2.263 304 D HA -0.122 4.515 4.640 -0.005 0.000 0.208 304 D C 2.422 178.736 176.300 0.023 0.000 0.971 304 D CA 1.015 55.069 54.000 0.090 0.000 0.867 304 D CB 0.223 41.084 40.800 0.102 0.000 0.929 304 D HN 0.693 nan 8.370 nan 0.000 0.492 305 E N 1.002 121.160 120.200 -0.070 0.000 2.338 305 E HA -0.115 4.232 4.350 -0.005 0.000 0.197 305 E C 2.059 178.581 176.600 -0.129 0.000 1.007 305 E CA 0.713 57.074 56.400 -0.065 0.000 0.849 305 E CB -0.627 29.037 29.700 -0.060 0.000 0.774 305 E HN 0.319 nan 8.360 nan 0.000 0.506 306 V N -1.301 118.425 119.914 -0.312 0.000 2.548 306 V HA -0.195 3.923 4.120 -0.005 0.000 0.249 306 V C 2.106 178.034 176.094 -0.277 0.000 1.055 306 V CA 1.112 63.202 62.300 -0.350 0.000 1.065 306 V CB -1.327 30.219 31.823 -0.462 0.000 0.681 306 V HN -0.013 nan 8.190 nan 0.000 0.462 307 Y N 3.043 123.338 120.300 -0.009 0.000 2.181 307 Y HA -0.149 4.398 4.550 -0.005 0.000 0.288 307 Y C 3.110 179.014 175.900 0.006 0.000 1.146 307 Y CA 1.894 59.998 58.100 0.007 0.000 1.164 307 Y CB -1.158 37.312 38.460 0.017 0.000 0.982 307 Y HN 0.490 nan 8.280 nan 0.000 0.515 308 S N 0.126 115.913 115.700 0.144 0.000 2.555 308 S HA -0.055 4.412 4.470 -0.005 0.000 0.230 308 S C 1.473 176.098 174.600 0.042 0.000 0.978 308 S CA 0.438 58.688 58.200 0.084 0.000 0.934 308 S CB -0.313 62.926 63.200 0.066 0.000 0.766 308 S HN 0.447 nan 8.310 nan 0.000 0.533 309 R N 0.384 120.895 120.500 0.018 0.000 2.427 309 R HA 0.424 4.761 4.340 -0.005 0.000 0.262 309 R C -0.468 175.831 176.300 -0.001 0.000 0.943 309 R CA 0.054 56.154 56.100 -0.001 0.000 1.081 309 R CB 0.091 30.377 30.300 -0.024 0.000 1.166 309 R HN 0.452 nan 8.270 nan 0.000 0.534 310 I N 2.488 123.065 120.570 0.010 0.000 2.503 310 I HA 0.187 4.354 4.170 -0.005 0.000 0.277 310 I C -1.623 174.499 176.117 0.008 0.000 1.078 310 I CA -1.877 59.426 61.300 0.005 0.000 1.184 310 I CB 1.649 39.649 38.000 0.000 0.000 1.353 310 I HN -0.166 nan 8.210 nan 0.000 0.490 311 P HA -0.080 nan 4.420 nan 0.000 0.225 311 P C 0.204 177.497 177.300 -0.011 0.000 1.156 311 P CA 0.813 63.914 63.100 0.002 0.000 0.787 311 P CB 0.284 31.988 31.700 0.007 0.000 0.802 312 Q N 1.128 120.923 119.800 -0.008 0.000 2.373 312 Q HA 0.250 4.587 4.340 -0.005 0.000 0.255 312 Q C -2.250 173.717 176.000 -0.055 0.000 0.980 312 Q CA -1.731 54.062 55.803 -0.017 0.000 0.882 312 Q CB -0.952 27.797 28.738 0.019 0.000 1.249 312 Q HN 0.135 nan 8.270 nan 0.000 0.438 313 P HA 0.014 nan 4.420 nan 0.000 0.266 313 P C -1.360 175.964 177.300 0.040 0.000 1.195 313 P CA -0.081 62.917 63.100 -0.170 0.000 0.768 313 P CB 0.457 31.736 31.700 -0.702 0.000 0.838 314 L N 4.537 125.785 121.223 0.042 0.000 2.436 314 L HA 0.673 5.010 4.340 -0.005 0.000 0.268 314 L C -1.882 174.814 176.870 -0.289 0.000 0.974 314 L CA -0.709 54.042 54.840 -0.147 0.000 0.826 314 L CB 1.425 43.309 42.059 -0.292 0.000 1.291 314 L HN 0.118 nan 8.230 nan 0.000 0.406 315 F N 5.226 124.694 119.950 -0.804 0.000 2.493 315 F HA 0.603 5.128 4.527 -0.004 0.000 0.329 315 F C -1.482 173.920 175.800 -0.664 0.000 1.126 315 F CA -1.659 55.809 58.000 -0.887 0.000 0.937 315 F CB 1.259 39.303 39.000 -1.594 0.000 1.146 315 F HN 0.302 nan 8.300 nan 0.000 0.442 316 F N 6.867 126.776 119.950 -0.068 0.000 2.385 316 F HA 0.477 5.001 4.527 -0.004 0.000 0.360 316 F C 0.052 175.603 175.800 -0.414 0.000 1.122 316 F CA -0.572 57.305 58.000 -0.204 0.000 1.090 316 F CB 0.932 39.925 39.000 -0.010 0.000 1.150 316 F HN 0.191 nan 8.300 nan 0.000 0.472 317 I N 4.609 124.952 120.570 -0.378 0.000 2.354 317 I HA 0.298 4.465 4.170 -0.005 0.000 0.286 317 I C -0.613 175.485 176.117 -0.032 0.000 1.007 317 I CA -0.611 60.508 61.300 -0.302 0.000 1.167 317 I CB 0.802 38.548 38.000 -0.423 0.000 1.320 317 I HN 0.488 nan 8.210 nan 0.000 0.458 318 N N 3.675 122.445 118.700 0.118 0.000 2.430 318 N HA 0.411 5.149 4.740 -0.005 0.000 0.298 318 N C -0.347 175.353 175.510 0.317 0.000 1.130 318 N CA -0.538 52.639 53.050 0.211 0.000 0.894 318 N CB 1.950 40.517 38.487 0.134 0.000 1.209 318 N HN 0.586 nan 8.380 nan 0.000 0.503 319 S N -1.041 114.896 115.700 0.396 0.000 2.632 319 S HA 0.187 4.655 4.470 -0.005 0.000 0.271 319 S C 1.006 175.665 174.600 0.099 0.000 1.260 319 S CA -0.560 57.785 58.200 0.242 0.000 1.010 319 S CB 1.694 65.082 63.200 0.312 0.000 0.965 319 S HN 0.672 nan 8.310 nan 0.000 0.534 320 E N 0.219 120.349 120.200 -0.117 0.000 2.072 320 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 320 E C 0.590 177.083 176.600 -0.179 0.000 0.985 320 E CA 1.278 57.505 56.400 -0.289 0.000 0.801 320 E CB -0.154 29.128 29.700 -0.696 0.000 0.750 320 E HN 0.857 nan 8.360 nan 0.000 0.452 321 Y N -1.561 118.830 120.300 0.151 0.000 2.478 321 Y HA 0.093 4.641 4.550 -0.003 0.000 0.261 321 Y C 1.457 177.492 175.900 0.224 0.000 1.127 321 Y CA -0.128 58.060 58.100 0.147 0.000 1.288 321 Y CB -0.145 38.379 38.460 0.108 0.000 1.084 321 Y HN 0.145 nan 8.280 nan 0.000 0.530 322 F N 0.737 120.854 119.950 0.280 0.000 2.270 322 F HA 0.069 4.593 4.527 -0.005 0.000 0.295 322 F C 1.111 177.077 175.800 0.277 0.000 1.087 322 F CA 0.576 58.742 58.000 0.276 0.000 1.365 322 F CB -0.134 39.040 39.000 0.290 0.000 1.056 322 F HN -0.175 nan 8.300 nan 0.000 0.506 323 Q N 1.061 120.900 119.800 0.065 0.000 2.394 323 Q HA 0.163 4.500 4.340 -0.005 0.000 0.248 323 Q C -1.163 174.813 176.000 -0.041 0.000 0.992 323 Q CA 0.124 55.856 55.803 -0.120 0.000 0.888 323 Q CB 0.854 29.568 28.738 -0.039 0.000 1.257 323 Q HN 0.528 nan 8.270 nan 0.000 0.462 324 Y N -2.512 117.669 120.300 -0.199 0.000 2.588 324 Y HA 0.399 4.946 4.550 -0.004 0.000 0.343 324 Y C -2.335 173.507 175.900 -0.097 0.000 1.065 324 Y CA -2.685 55.331 58.100 -0.141 0.000 1.038 324 Y CB 0.667 39.023 38.460 -0.173 0.000 1.297 324 Y HN 0.281 nan 8.280 nan 0.000 0.467 325 P HA -0.253 nan 4.420 nan 0.000 0.215 325 P C 1.511 178.773 177.300 -0.064 0.000 1.157 325 P CA 3.267 66.350 63.100 -0.029 0.000 0.874 325 P CB -0.083 31.626 31.700 0.015 0.000 0.790 326 A N -0.898 121.951 122.820 0.048 0.000 1.978 326 A HA -0.258 4.059 4.320 -0.005 0.000 0.220 326 A C 2.262 179.772 177.584 -0.122 0.000 1.170 326 A CA 2.246 54.305 52.037 0.037 0.000 0.636 326 A CB -1.653 17.475 19.000 0.213 0.000 0.810 326 A HN 0.169 nan 8.150 nan 0.000 0.448 327 N N -0.229 118.203 118.700 -0.447 0.000 2.171 327 N HA -0.065 4.672 4.740 -0.005 0.000 0.184 327 N C 1.511 176.806 175.510 -0.359 0.000 1.021 327 N CA 1.308 54.035 53.050 -0.539 0.000 0.854 327 N CB -0.177 37.629 38.487 -1.134 0.000 0.994 327 N HN 0.327 nan 8.380 nan 0.000 0.426 328 I N 0.898 121.258 120.570 -0.350 0.000 2.226 328 I HA -0.221 3.947 4.170 -0.005 0.000 0.245 328 I C 2.013 177.979 176.117 -0.252 0.000 1.100 328 I CA 0.982 62.112 61.300 -0.284 0.000 1.374 328 I CB -0.915 36.950 38.000 -0.226 0.000 1.057 328 I HN 0.238 nan 8.210 nan 0.000 0.413 329 I N 0.727 121.178 120.570 -0.199 0.000 2.264 329 I HA -0.325 3.842 4.170 -0.005 0.000 0.248 329 I C 2.477 178.477 176.117 -0.196 0.000 1.111 329 I CA 1.446 62.642 61.300 -0.174 0.000 1.382 329 I CB -0.255 37.673 38.000 -0.121 0.000 1.060 329 I HN 0.222 nan 8.210 nan 0.000 0.418 330 K N 0.188 120.480 120.400 -0.180 0.000 2.097 330 K HA -0.115 4.203 4.320 -0.005 0.000 0.205 330 K C 2.140 178.630 176.600 -0.184 0.000 1.050 330 K CA 1.288 57.474 56.287 -0.169 0.000 0.938 330 K CB -0.114 32.350 32.500 -0.059 0.000 0.718 330 K HN 0.278 nan 8.250 nan 0.000 0.442 331 M N 0.878 120.335 119.600 -0.238 0.000 2.108 331 M HA -0.204 4.273 4.480 -0.005 0.000 0.261 331 M C 1.873 178.062 176.300 -0.185 0.000 1.066 331 M CA 1.706 56.781 55.300 -0.375 0.000 1.107 331 M CB -0.288 31.826 32.600 -0.810 0.000 1.356 331 M HN 0.026 nan 8.290 nan 0.000 0.406 332 K N 0.172 120.432 120.400 -0.233 0.000 2.209 332 K HA -0.165 4.152 4.320 -0.005 0.000 0.204 332 K C 1.904 178.452 176.600 -0.086 0.000 1.048 332 K CA 0.979 57.146 56.287 -0.200 0.000 0.940 332 K CB -0.178 32.152 32.500 -0.284 0.000 0.729 332 K HN 0.197 nan 8.250 nan 0.000 0.451 333 K N 0.688 120.944 120.400 -0.239 0.000 2.360 333 K HA -0.111 4.206 4.320 -0.005 0.000 0.201 333 K C 1.426 177.840 176.600 -0.310 0.000 1.046 333 K CA 0.989 57.022 56.287 -0.424 0.000 0.945 333 K CB 0.001 31.965 32.500 -0.894 0.000 0.750 333 K HN 0.138 nan 8.250 nan 0.000 0.464 334 C N 0.262 119.554 119.300 -0.014 0.000 2.500 334 C HA 0.091 4.549 4.460 -0.005 0.000 0.273 334 C C 0.332 175.436 174.990 0.191 0.000 1.428 334 C CA -0.591 58.563 59.018 0.227 0.000 1.766 334 C CB -0.918 27.079 27.740 0.429 0.000 1.817 334 C HN 0.265 nan 8.230 nan 0.000 0.543 335 Y N 1.542 121.863 120.300 0.035 0.000 2.335 335 Y HA 0.404 4.951 4.550 -0.004 0.000 0.331 335 Y C 0.671 176.586 175.900 0.026 0.000 1.094 335 Y CA 0.497 58.626 58.100 0.048 0.000 1.253 335 Y CB 0.569 39.046 38.460 0.027 0.000 1.203 335 Y HN 0.061 nan 8.280 nan 0.000 0.508 336 S N 4.169 119.940 115.700 0.120 0.000 2.533 336 S HA 0.248 4.715 4.470 -0.005 0.000 0.271 336 S C -2.084 172.554 174.600 0.065 0.000 1.143 336 S CA -1.081 57.168 58.200 0.082 0.000 0.891 336 S CB 2.166 65.400 63.200 0.057 0.000 1.105 336 S HN 0.438 nan 8.310 nan 0.000 0.468 337 P HA -0.101 nan 4.420 nan 0.000 0.222 337 P C 0.485 177.805 177.300 0.034 0.000 1.147 337 P CA 1.146 64.277 63.100 0.051 0.000 0.790 337 P CB -0.108 31.618 31.700 0.044 0.000 0.780 338 D N -0.793 119.623 120.400 0.027 0.000 2.325 338 D HA 0.031 4.668 4.640 -0.005 0.000 0.225 338 D C 0.174 176.478 176.300 0.008 0.000 1.096 338 D CA 0.084 54.095 54.000 0.018 0.000 0.844 338 D CB -0.042 40.769 40.800 0.018 0.000 0.925 338 D HN 0.165 nan 8.370 nan 0.000 0.513 339 K N 0.169 120.568 120.400 -0.001 0.000 2.371 339 K HA 0.314 4.631 4.320 -0.005 0.000 0.251 339 K C -0.958 175.609 176.600 -0.053 0.000 0.934 339 K CA -0.910 55.361 56.287 -0.027 0.000 0.798 339 K CB 2.288 34.772 32.500 -0.027 0.000 1.204 339 K HN -0.195 nan 8.250 nan 0.000 0.427 340 E N 2.619 122.777 120.200 -0.071 0.000 2.105 340 E HA 0.163 4.510 4.350 -0.005 0.000 0.285 340 E C -1.200 175.337 176.600 -0.106 0.000 1.055 340 E CA -0.242 56.114 56.400 -0.074 0.000 0.843 340 E CB 0.578 30.215 29.700 -0.105 0.000 1.067 340 E HN 0.263 nan 8.360 nan 0.000 0.398 341 R N 3.312 123.722 120.500 -0.151 0.000 2.575 341 R HA 0.530 4.868 4.340 -0.005 0.000 0.293 341 R C -0.955 175.307 176.300 -0.063 0.000 0.983 341 R CA -0.795 55.143 56.100 -0.271 0.000 0.887 341 R CB 1.452 31.188 30.300 -0.940 0.000 1.184 341 R HN 0.292 nan 8.270 nan 0.000 0.445 342 K N 2.506 122.974 120.400 0.114 0.000 2.426 342 K HA 0.525 4.842 4.320 -0.005 0.000 0.251 342 K C -1.172 175.758 176.600 0.549 0.000 0.941 342 K CA -0.672 55.782 56.287 0.278 0.000 0.808 342 K CB 2.729 35.267 32.500 0.063 0.000 1.265 342 K HN 0.580 nan 8.250 nan 0.000 0.432 343 M N 3.891 123.810 119.600 0.532 0.000 2.324 343 M HA 0.521 4.999 4.480 -0.005 0.000 0.288 343 M C -1.552 174.960 176.300 0.353 0.000 1.097 343 M CA -0.751 54.836 55.300 0.478 0.000 0.928 343 M CB 1.659 34.491 32.600 0.386 0.000 1.648 343 M HN 0.702 nan 8.290 nan 0.000 0.460 344 I N -0.088 120.648 120.570 0.276 0.000 2.934 344 I HA 0.764 4.932 4.170 -0.005 0.000 0.306 344 I C -1.242 174.943 176.117 0.113 0.000 1.110 344 I CA -0.601 60.816 61.300 0.194 0.000 1.019 344 I CB 2.736 40.878 38.000 0.236 0.000 1.227 344 I HN 0.525 nan 8.210 nan 0.000 0.434 345 T N 4.555 119.162 114.554 0.088 0.000 2.824 345 T HA 0.563 4.911 4.350 -0.005 0.000 0.282 345 T C -0.209 174.515 174.700 0.039 0.000 0.993 345 T CA -0.318 61.819 62.100 0.063 0.000 0.967 345 T CB 1.496 70.383 68.868 0.032 0.000 0.960 345 T HN 0.397 nan 8.240 nan 0.000 0.441 346 I N 3.472 124.060 120.570 0.031 0.000 2.379 346 I HA 0.235 4.402 4.170 -0.005 0.000 0.290 346 I C 1.020 177.092 176.117 -0.076 0.000 1.063 346 I CA -0.564 60.724 61.300 -0.020 0.000 1.351 346 I CB 0.499 38.466 38.000 -0.055 0.000 1.410 346 I HN 0.357 nan 8.210 nan 0.000 0.505 347 R N 4.682 125.143 120.500 -0.065 0.000 2.538 347 R HA 0.116 4.454 4.340 -0.005 0.000 0.282 347 R C 1.158 177.383 176.300 -0.126 0.000 1.009 347 R CA 0.805 56.847 56.100 -0.096 0.000 1.063 347 R CB 0.162 30.437 30.300 -0.041 0.000 0.945 347 R HN 1.033 nan 8.270 nan 0.000 0.414 348 G N 1.596 110.260 108.800 -0.226 0.000 2.155 348 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.257 348 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.257 348 G C 0.039 174.902 174.900 -0.063 0.000 0.983 348 G CA 0.539 45.574 45.100 -0.108 0.000 0.676 348 G HN 0.708 nan 8.290 nan 0.000 0.528 349 S N -1.146 114.424 115.700 -0.217 0.000 2.651 349 S HA 0.876 5.343 4.470 -0.005 0.000 0.291 349 S C 0.226 174.839 174.600 0.022 0.000 1.141 349 S CA -0.127 58.011 58.200 -0.103 0.000 1.027 349 S CB 2.855 65.947 63.200 -0.180 0.000 1.043 349 S HN 1.747 nan 8.310 nan 0.000 0.530 350 V N -0.694 119.259 119.914 0.066 0.000 3.103 350 V HA 0.536 4.653 4.120 -0.005 0.000 0.318 350 V C 1.582 177.753 176.094 0.129 0.000 1.114 350 V CA -0.676 61.724 62.300 0.166 0.000 1.020 350 V CB 0.941 32.807 31.823 0.071 0.000 1.085 350 V HN 1.145 nan 8.190 nan 0.000 0.446 351 H N 0.110 119.311 119.070 0.220 0.000 2.456 351 H HA -0.067 4.486 4.556 -0.005 0.000 0.296 351 H C 1.309 176.820 175.328 0.305 0.000 1.079 351 H CA 1.767 57.981 56.048 0.277 0.000 1.322 351 H CB -0.089 29.616 29.762 -0.095 0.000 1.388 351 H HN 0.705 nan 8.280 nan 0.000 0.538 352 Q N 1.124 120.693 119.800 -0.386 0.000 2.500 352 Q HA -0.045 4.292 4.340 -0.005 0.000 0.213 352 Q C 1.287 177.147 176.000 -0.234 0.000 0.974 352 Q CA 0.361 56.008 55.803 -0.261 0.000 0.918 352 Q CB -0.427 28.121 28.738 -0.317 0.000 0.980 352 Q HN 0.656 nan 8.270 nan 0.000 0.505 353 N N -0.365 118.162 118.700 -0.287 0.000 2.364 353 N HA -0.115 4.623 4.740 -0.005 0.000 0.183 353 N C 0.773 175.968 175.510 -0.526 0.000 1.022 353 N CA 0.794 53.566 53.050 -0.464 0.000 0.883 353 N CB -0.053 38.108 38.487 -0.543 0.000 0.965 353 N HN 0.169 nan 8.380 nan 0.000 0.438 354 F N 0.129 119.954 119.950 -0.208 0.000 2.743 354 F HA 0.311 4.835 4.527 -0.005 0.000 0.297 354 F C 1.160 176.843 175.800 -0.196 0.000 1.131 354 F CA -0.225 57.650 58.000 -0.208 0.000 1.426 354 F CB -0.038 38.786 39.000 -0.294 0.000 1.116 354 F HN -0.094 nan 8.300 nan 0.000 0.583 355 A N -0.266 122.448 122.820 -0.175 0.000 2.311 355 A HA 0.377 4.695 4.320 -0.005 0.000 0.334 355 A C 0.659 178.107 177.584 -0.227 0.000 1.139 355 A CA -0.564 51.264 52.037 -0.348 0.000 0.830 355 A CB 0.459 19.212 19.000 -0.410 0.000 1.234 355 A HN 0.050 nan 8.150 nan 0.000 0.483 356 D N 0.425 120.716 120.400 -0.182 0.000 2.263 356 D HA -0.095 4.543 4.640 -0.005 0.000 0.208 356 D C 0.981 177.206 176.300 -0.126 0.000 0.971 356 D CA 1.297 55.275 54.000 -0.037 0.000 0.867 356 D CB -0.208 40.620 40.800 0.047 0.000 0.929 356 D HN 0.567 nan 8.370 nan 0.000 0.492 357 F N 0.613 120.534 119.950 -0.047 0.000 2.408 357 F HA -0.114 4.411 4.527 -0.004 0.000 0.300 357 F C 2.496 178.159 175.800 -0.229 0.000 1.090 357 F CA 0.760 58.711 58.000 -0.083 0.000 1.427 357 F CB -0.345 38.614 39.000 -0.068 0.000 1.070 357 F HN -0.100 nan 8.300 nan 0.000 0.549 358 T N -1.033 113.369 114.554 -0.254 0.000 3.025 358 T HA -0.161 4.186 4.350 -0.005 0.000 0.270 358 T C 1.316 175.628 174.700 -0.646 0.000 1.126 358 T CA 1.223 63.027 62.100 -0.494 0.000 1.105 358 T CB -0.375 68.073 68.868 -0.700 0.000 0.884 358 T HN 0.156 nan 8.240 nan 0.000 0.522 359 F N -0.202 119.640 119.950 -0.181 0.000 2.704 359 F HA 0.536 5.060 4.527 -0.004 0.000 0.304 359 F C 2.043 177.713 175.800 -0.217 0.000 1.094 359 F CA -0.297 57.575 58.000 -0.214 0.000 1.275 359 F CB -0.320 38.502 39.000 -0.298 0.000 1.073 359 F HN 0.123 nan 8.300 nan 0.000 0.586 360 A N -0.319 122.441 122.820 -0.100 0.000 2.021 360 A HA 0.102 4.419 4.320 -0.005 0.000 0.216 360 A C 1.355 179.054 177.584 0.190 0.000 1.163 360 A CA 1.427 53.409 52.037 -0.092 0.000 0.676 360 A CB -0.703 18.096 19.000 -0.334 0.000 0.818 360 A HN 0.280 nan 8.150 nan 0.000 0.453 361 T N -4.336 110.311 114.554 0.155 0.000 2.888 361 T HA 0.610 4.958 4.350 -0.005 0.000 0.288 361 T C 0.503 175.261 174.700 0.096 0.000 1.063 361 T CA -0.143 62.065 62.100 0.179 0.000 1.010 361 T CB 1.228 70.221 68.868 0.208 0.000 1.214 361 T HN 0.520 nan 8.240 nan 0.000 0.533 362 G N 0.085 108.935 108.800 0.084 0.000 2.651 362 G HA2 0.334 4.291 3.960 -0.005 0.000 0.260 362 G HA3 0.334 4.291 3.960 -0.005 0.000 0.260 362 G C 0.501 175.430 174.900 0.047 0.000 1.216 362 G CA -0.706 44.426 45.100 0.054 0.000 0.913 362 G HN 0.883 nan 8.290 nan 0.000 0.535 363 K N -0.274 120.147 120.400 0.035 0.000 2.026 363 K HA -0.087 4.230 4.320 -0.005 0.000 0.208 363 K C 2.357 178.987 176.600 0.050 0.000 1.048 363 K CA 1.092 57.400 56.287 0.035 0.000 0.929 363 K CB -0.225 32.286 32.500 0.018 0.000 0.713 363 K HN 0.338 nan 8.250 nan 0.000 0.439 364 I N 0.956 121.546 120.570 0.033 0.000 2.163 364 I HA -0.238 3.929 4.170 -0.005 0.000 0.240 364 I C 2.060 178.214 176.117 0.062 0.000 1.081 364 I CA 1.124 62.443 61.300 0.032 0.000 1.353 364 I CB -0.256 37.750 38.000 0.009 0.000 1.054 364 I HN 0.110 nan 8.210 nan 0.000 0.407 365 I N 0.526 121.130 120.570 0.057 0.000 2.286 365 I HA -0.199 3.968 4.170 -0.005 0.000 0.248 365 I C 2.588 178.748 176.117 0.070 0.000 1.115 365 I CA 1.727 63.065 61.300 0.063 0.000 1.392 365 I CB -2.054 35.987 38.000 0.069 0.000 1.065 365 I HN 0.302 nan 8.210 nan 0.000 0.418 366 G N -0.252 108.591 108.800 0.071 0.000 2.418 366 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.217 366 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.217 366 G C 1.703 176.625 174.900 0.036 0.000 1.158 366 G CA 0.645 45.773 45.100 0.046 0.000 0.771 366 G HN 0.408 nan 8.290 nan 0.000 0.545 367 H N 0.252 119.310 119.070 -0.019 0.000 2.389 367 H HA 0.093 4.646 4.556 -0.005 0.000 0.299 367 H C 2.595 177.908 175.328 -0.026 0.000 1.081 367 H CA 1.361 57.394 56.048 -0.025 0.000 1.345 367 H CB -0.011 29.738 29.762 -0.021 0.000 1.393 367 H HN 0.306 nan 8.280 nan 0.000 0.520 368 M N 0.012 119.678 119.600 0.110 0.000 2.159 368 M HA -0.139 4.338 4.480 -0.005 0.000 0.263 368 M C 2.138 178.435 176.300 -0.005 0.000 1.063 368 M CA 1.221 56.553 55.300 0.055 0.000 1.110 368 M CB 0.040 32.671 32.600 0.051 0.000 1.374 368 M HN 0.153 nan 8.290 nan 0.000 0.411 369 L N -0.357 120.860 121.223 -0.011 0.000 2.591 369 L HA 0.037 4.374 4.340 -0.005 0.000 0.228 369 L C 0.510 177.337 176.870 -0.071 0.000 1.133 369 L CA 0.093 54.915 54.840 -0.030 0.000 0.880 369 L CB -0.192 41.864 42.059 -0.004 0.000 1.033 369 L HN 0.279 nan 8.230 nan 0.000 0.450 370 K N -0.385 119.948 120.400 -0.111 0.000 3.069 370 K HA -0.213 4.104 4.320 -0.005 0.000 0.267 370 K C 0.864 177.369 176.600 -0.157 0.000 1.082 370 K CA 0.336 56.529 56.287 -0.158 0.000 0.782 370 K CB -1.698 30.730 32.500 -0.119 0.000 1.230 370 K HN 0.367 nan 8.250 nan 0.000 0.488 371 L N -0.514 120.634 121.223 -0.125 0.000 2.446 371 L HA 0.038 4.375 4.340 -0.005 0.000 0.219 371 L C 0.756 177.530 176.870 -0.161 0.000 1.116 371 L CA 0.789 55.553 54.840 -0.127 0.000 0.844 371 L CB 0.012 42.039 42.059 -0.054 0.000 0.970 371 L HN 0.130 nan 8.230 nan 0.000 0.457 372 K N -0.575 119.742 120.400 -0.138 0.000 2.385 372 K HA 0.546 4.863 4.320 -0.005 0.000 0.248 372 K C -0.048 176.481 176.600 -0.117 0.000 0.955 372 K CA -0.554 55.659 56.287 -0.122 0.000 0.816 372 K CB 2.278 34.751 32.500 -0.044 0.000 1.250 372 K HN -0.078 nan 8.250 nan 0.000 0.434 373 G N -0.048 108.725 108.800 -0.044 0.000 2.606 373 G HA2 0.055 4.012 3.960 -0.005 0.000 0.262 373 G HA3 0.055 4.012 3.960 -0.005 0.000 0.262 373 G C 0.043 175.079 174.900 0.226 0.000 1.394 373 G CA -0.317 44.819 45.100 0.059 0.000 1.044 373 G HN 0.591 nan 8.290 nan 0.000 0.553 374 D N -0.807 119.768 120.400 0.291 0.000 2.144 374 D HA -0.066 4.571 4.640 -0.005 0.000 0.200 374 D C 1.305 177.672 176.300 0.111 0.000 0.978 374 D CA 0.391 54.529 54.000 0.231 0.000 0.833 374 D CB 0.191 41.129 40.800 0.230 0.000 0.961 374 D HN 0.171 nan 8.370 nan 0.000 0.470 375 I N 1.643 122.256 120.570 0.071 0.000 2.696 375 I HA -0.079 4.088 4.170 -0.005 0.000 0.284 375 I C 0.582 176.698 176.117 -0.002 0.000 1.129 375 I CA -0.287 61.022 61.300 0.015 0.000 1.410 375 I CB 0.829 38.813 38.000 -0.026 0.000 1.399 375 I HN -0.148 nan 8.210 nan 0.000 0.579 376 D N 4.581 124.977 120.400 -0.006 0.000 2.455 376 D HA -0.036 4.601 4.640 -0.005 0.000 0.241 376 D C 0.727 177.007 176.300 -0.034 0.000 1.138 376 D CA 0.193 54.188 54.000 -0.009 0.000 0.877 376 D CB 1.433 42.236 40.800 0.005 0.000 1.187 376 D HN 0.592 nan 8.370 nan 0.000 0.451 377 S N 3.413 119.083 115.700 -0.051 0.000 2.402 377 S HA -0.123 4.344 4.470 -0.005 0.000 0.229 377 S C 1.602 176.238 174.600 0.059 0.000 1.021 377 S CA 0.518 58.637 58.200 -0.134 0.000 0.974 377 S CB -0.025 62.942 63.200 -0.388 0.000 0.800 377 S HN 0.562 nan 8.310 nan 0.000 0.484 378 N N 1.164 119.966 118.700 0.169 0.000 2.216 378 N HA -0.032 4.705 4.740 -0.005 0.000 0.183 378 N C 1.791 177.317 175.510 0.027 0.000 1.017 378 N CA 0.929 54.062 53.050 0.137 0.000 0.861 378 N CB -0.383 38.144 38.487 0.066 0.000 0.986 378 N HN 0.200 nan 8.380 nan 0.000 0.428 379 V N 2.004 121.919 119.914 0.002 0.000 2.287 379 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 379 V C 2.527 178.591 176.094 -0.050 0.000 1.053 379 V CA 2.018 64.304 62.300 -0.023 0.000 1.027 379 V CB -0.914 30.898 31.823 -0.018 0.000 0.646 379 V HN 0.288 nan 8.190 nan 0.000 0.447 380 A N -0.430 122.345 122.820 -0.074 0.000 1.873 380 A HA -0.171 4.147 4.320 -0.005 0.000 0.215 380 A C 2.143 179.645 177.584 -0.137 0.000 1.186 380 A CA 1.946 53.902 52.037 -0.135 0.000 0.616 380 A CB -0.563 18.305 19.000 -0.221 0.000 0.823 380 A HN 0.431 nan 8.150 nan 0.000 0.442 381 I N 0.209 120.726 120.570 -0.088 0.000 2.394 381 I HA -0.174 3.994 4.170 -0.005 0.000 0.251 381 I C 1.475 177.551 176.117 -0.069 0.000 1.136 381 I CA 1.486 62.758 61.300 -0.046 0.000 1.425 381 I CB -0.277 37.782 38.000 0.098 0.000 1.079 381 I HN 0.241 nan 8.210 nan 0.000 0.425 382 D N -0.017 120.333 120.400 -0.083 0.000 2.117 382 D HA -0.145 4.492 4.640 -0.005 0.000 0.197 382 D C 2.309 178.500 176.300 -0.183 0.000 0.987 382 D CA 1.284 55.198 54.000 -0.144 0.000 0.829 382 D CB -0.222 40.505 40.800 -0.121 0.000 0.961 382 D HN 0.297 nan 8.370 nan 0.000 0.460 383 L N 0.075 121.227 121.223 -0.119 0.000 2.017 383 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 383 L C 2.536 179.366 176.870 -0.067 0.000 1.073 383 L CA 1.027 55.813 54.840 -0.090 0.000 0.745 383 L CB -0.450 41.585 42.059 -0.040 0.000 0.894 383 L HN -0.008 nan 8.230 nan 0.000 0.432 384 S N -0.091 115.586 115.700 -0.040 0.000 2.356 384 S HA -0.159 4.308 4.470 -0.005 0.000 0.223 384 S C 1.858 176.435 174.600 -0.039 0.000 1.032 384 S CA 1.513 59.727 58.200 0.023 0.000 1.005 384 S CB -0.188 63.107 63.200 0.159 0.000 0.867 384 S HN 0.422 nan 8.310 nan 0.000 0.449 385 N N 1.166 119.799 118.700 -0.110 0.000 2.188 385 N HA 0.000 4.737 4.740 -0.005 0.000 0.184 385 N C 1.698 177.012 175.510 -0.327 0.000 1.018 385 N CA 1.016 53.950 53.050 -0.195 0.000 0.858 385 N CB -0.268 38.090 38.487 -0.215 0.000 0.989 385 N HN 0.498 nan 8.380 nan 0.000 0.426 386 K N 0.718 120.850 120.400 -0.448 0.000 2.062 386 K HA 0.102 4.419 4.320 -0.005 0.000 0.205 386 K C 2.093 178.570 176.600 -0.206 0.000 1.051 386 K CA 1.010 56.842 56.287 -0.760 0.000 0.941 386 K CB -0.094 31.631 32.500 -1.291 0.000 0.719 386 K HN 0.080 nan 8.250 nan 0.000 0.440 387 A N 1.216 124.031 122.820 -0.008 0.000 1.908 387 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 387 A C 2.222 180.044 177.584 0.396 0.000 1.181 387 A CA 1.960 54.164 52.037 0.278 0.000 0.627 387 A CB -0.633 18.596 19.000 0.383 0.000 0.818 387 A HN 0.175 nan 8.150 nan 0.000 0.445 388 S N -0.112 115.730 115.700 0.236 0.000 2.359 388 S HA -0.132 4.335 4.470 -0.005 0.000 0.224 388 S C 1.840 176.555 174.600 0.192 0.000 1.035 388 S CA 1.541 59.879 58.200 0.231 0.000 1.018 388 S CB -0.509 62.711 63.200 0.034 0.000 0.876 388 S HN 0.508 nan 8.310 nan 0.000 0.448 389 L N 1.106 122.332 121.223 0.005 0.000 2.042 389 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 389 L C 2.795 179.859 176.870 0.325 0.000 1.076 389 L CA 1.315 56.131 54.840 -0.039 0.000 0.749 389 L CB -0.708 41.052 42.059 -0.499 0.000 0.893 389 L HN 0.334 nan 8.230 nan 0.000 0.432 390 A N -0.426 122.633 122.820 0.398 0.000 1.902 390 A HA -0.271 4.047 4.320 -0.005 0.000 0.217 390 A C 2.178 179.923 177.584 0.268 0.000 1.181 390 A CA 1.616 53.883 52.037 0.384 0.000 0.623 390 A CB -0.852 18.368 19.000 0.366 0.000 0.818 390 A HN 0.388 nan 8.150 nan 0.000 0.443 391 F N 0.410 120.439 119.950 0.131 0.000 2.134 391 F HA -0.106 4.419 4.527 -0.004 0.000 0.299 391 F C 1.942 177.848 175.800 0.178 0.000 1.097 391 F CA 1.652 59.704 58.000 0.086 0.000 1.264 391 F CB -0.204 38.841 39.000 0.076 0.000 1.001 391 F HN 0.134 nan 8.300 nan 0.000 0.479 392 L N -0.095 121.356 121.223 0.380 0.000 2.083 392 L HA -0.245 4.092 4.340 -0.005 0.000 0.209 392 L C 2.548 179.570 176.870 0.255 0.000 1.083 392 L CA 1.777 56.822 54.840 0.342 0.000 0.752 392 L CB -0.876 41.446 42.059 0.438 0.000 0.899 392 L HN 0.260 nan 8.230 nan 0.000 0.433 393 Q N 0.723 120.697 119.800 0.290 0.000 2.050 393 Q HA -0.282 4.055 4.340 -0.005 0.000 0.202 393 Q C 2.255 178.209 176.000 -0.078 0.000 0.980 393 Q CA 1.938 57.833 55.803 0.154 0.000 0.840 393 Q CB -0.028 28.829 28.738 0.198 0.000 0.898 393 Q HN 0.308 nan 8.270 nan 0.000 0.424 394 K N -1.055 119.217 120.400 -0.212 0.000 2.057 394 K HA -0.182 4.135 4.320 -0.005 0.000 0.207 394 K C 1.581 177.818 176.600 -0.605 0.000 1.049 394 K CA 1.608 57.600 56.287 -0.493 0.000 0.931 394 K CB 0.018 32.060 32.500 -0.763 0.000 0.714 394 K HN 0.451 nan 8.250 nan 0.000 0.440 395 H N -0.779 118.138 119.070 -0.254 0.000 2.648 395 H HA 0.120 4.673 4.556 -0.005 0.000 0.265 395 H C 1.386 176.658 175.328 -0.092 0.000 0.961 395 H CA 0.409 56.316 56.048 -0.236 0.000 1.185 395 H CB 0.590 30.094 29.762 -0.430 0.000 1.449 395 H HN 0.174 nan 8.280 nan 0.000 0.523 396 L N -0.607 120.634 121.223 0.031 0.000 2.616 396 L HA 0.250 4.588 4.340 -0.005 0.000 0.229 396 L C 1.050 177.901 176.870 -0.031 0.000 1.110 396 L CA 0.349 55.221 54.840 0.052 0.000 0.884 396 L CB 0.447 42.590 42.059 0.139 0.000 1.115 396 L HN 0.232 nan 8.230 nan 0.000 0.481 397 G N 1.794 110.530 108.800 -0.106 0.000 2.272 397 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.280 397 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.280 397 G C 0.056 174.714 174.900 -0.403 0.000 1.067 397 G CA -0.125 44.844 45.100 -0.219 0.000 0.902 397 G HN 0.221 nan 8.290 nan 0.000 0.500 398 L N -0.668 120.383 121.223 -0.286 0.000 2.439 398 L HA 0.385 4.722 4.340 -0.005 0.000 0.269 398 L C 0.948 177.531 176.870 -0.477 0.000 1.179 398 L CA -0.531 54.123 54.840 -0.311 0.000 0.828 398 L CB 0.576 42.573 42.059 -0.104 0.000 1.106 398 L HN 0.290 nan 8.230 nan 0.000 0.467 399 H N 1.766 120.758 119.070 -0.130 0.000 2.452 399 H HA 0.279 4.832 4.556 -0.005 0.000 0.240 399 H C -0.336 174.867 175.328 -0.208 0.000 1.498 399 H CA -0.390 55.574 56.048 -0.141 0.000 1.142 399 H CB 0.019 29.725 29.762 -0.093 0.000 1.599 399 H HN 0.346 nan 8.280 nan 0.000 0.527 400 K N 0.477 120.690 120.400 -0.312 0.000 2.270 400 K HA 0.159 4.477 4.320 -0.005 0.000 0.248 400 K C 0.336 176.670 176.600 -0.443 0.000 1.076 400 K CA -0.555 55.421 56.287 -0.518 0.000 0.957 400 K CB 0.629 32.379 32.500 -1.250 0.000 1.400 400 K HN 0.332 nan 8.250 nan 0.000 0.573 401 D N -0.465 119.653 120.400 -0.469 0.000 2.559 401 D HA 0.083 4.720 4.640 -0.005 0.000 0.234 401 D C 0.514 176.692 176.300 -0.204 0.000 1.226 401 D CA -0.142 53.703 54.000 -0.259 0.000 0.830 401 D CB -0.226 40.469 40.800 -0.175 0.000 1.028 401 D HN 0.127 nan 8.370 nan 0.000 0.492 402 F N 1.841 121.725 119.950 -0.109 0.000 2.604 402 F HA 0.006 4.531 4.527 -0.004 0.000 0.298 402 F C 1.720 177.471 175.800 -0.083 0.000 1.131 402 F CA 0.054 58.019 58.000 -0.058 0.000 1.457 402 F CB -0.683 38.464 39.000 0.245 0.000 1.095 402 F HN 0.070 nan 8.300 nan 0.000 0.574 403 D N 0.853 121.264 120.400 0.018 0.000 2.378 403 D HA -0.222 4.415 4.640 -0.005 0.000 0.222 403 D C 1.652 177.894 176.300 -0.097 0.000 0.980 403 D CA 0.735 54.726 54.000 -0.014 0.000 0.907 403 D CB -0.917 39.853 40.800 -0.049 0.000 0.899 403 D HN 0.558 nan 8.370 nan 0.000 0.527 404 Q N -0.485 119.138 119.800 -0.295 0.000 2.364 404 Q HA -0.136 4.201 4.340 -0.005 0.000 0.209 404 Q C 0.669 176.468 176.000 -0.336 0.000 0.977 404 Q CA 0.783 56.337 55.803 -0.415 0.000 0.885 404 Q CB -0.447 27.877 28.738 -0.689 0.000 0.941 404 Q HN 0.365 nan 8.270 nan 0.000 0.464 405 W N 1.065 122.421 121.300 0.094 0.000 3.102 405 W HA 0.233 4.890 4.660 -0.004 0.000 0.401 405 W C 0.151 176.720 176.519 0.084 0.000 1.070 405 W CA -0.924 56.473 57.345 0.087 0.000 1.921 405 W CB 0.304 29.816 29.460 0.087 0.000 1.118 405 W HN 0.201 nan 8.180 nan 0.000 0.647 406 D N 0.491 121.006 120.400 0.192 0.000 2.149 406 D HA -0.176 4.461 4.640 -0.005 0.000 0.198 406 D C 2.302 178.682 176.300 0.134 0.000 0.990 406 D CA 1.686 55.766 54.000 0.133 0.000 0.839 406 D CB -0.490 40.346 40.800 0.059 0.000 0.948 406 D HN 0.190 nan 8.370 nan 0.000 0.460 407 C N -0.148 119.236 119.300 0.139 0.000 2.419 407 C HA 0.034 4.492 4.460 -0.005 0.000 0.283 407 C C 2.649 177.731 174.990 0.152 0.000 1.373 407 C CA -0.145 58.949 59.018 0.126 0.000 1.781 407 C CB -1.499 26.308 27.740 0.113 0.000 1.886 407 C HN 0.237 nan 8.230 nan 0.000 0.520 408 L N 0.679 122.022 121.223 0.199 0.000 2.156 408 L HA -0.006 4.331 4.340 -0.005 0.000 0.208 408 L C 2.803 179.818 176.870 0.243 0.000 1.095 408 L CA 1.342 56.309 54.840 0.211 0.000 0.770 408 L CB -0.538 41.655 42.059 0.223 0.000 0.914 408 L HN 0.294 nan 8.230 nan 0.000 0.439 409 I N -0.105 120.582 120.570 0.196 0.000 2.335 409 I HA -0.226 3.941 4.170 -0.005 0.000 0.251 409 I C 1.861 178.054 176.117 0.128 0.000 1.129 409 I CA 1.036 62.382 61.300 0.076 0.000 1.402 409 I CB -0.222 37.730 38.000 -0.079 0.000 1.069 409 I HN 0.269 nan 8.210 nan 0.000 0.424 410 E N 0.825 121.104 120.200 0.131 0.000 2.476 410 E HA 0.101 4.448 4.350 -0.005 0.000 0.191 410 E C 1.479 178.162 176.600 0.138 0.000 1.064 410 E CA 0.571 57.047 56.400 0.127 0.000 0.866 410 E CB 0.050 29.809 29.700 0.098 0.000 0.952 410 E HN 0.502 nan 8.360 nan 0.000 0.492 411 G N 2.540 111.439 108.800 0.165 0.000 2.179 411 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.257 411 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.257 411 G C -0.063 174.902 174.900 0.108 0.000 1.010 411 G CA 0.474 45.660 45.100 0.143 0.000 0.736 411 G HN 0.263 nan 8.290 nan 0.000 0.513 412 D N 0.634 121.099 120.400 0.108 0.000 2.522 412 D HA 0.517 5.154 4.640 -0.005 0.000 0.218 412 D C -0.077 176.276 176.300 0.088 0.000 1.149 412 D CA -0.043 54.010 54.000 0.089 0.000 0.981 412 D CB 0.043 40.893 40.800 0.084 0.000 1.041 412 D HN 0.415 nan 8.370 nan 0.000 0.518 413 D N 0.471 120.916 120.400 0.076 0.000 2.663 413 D HA 0.102 4.739 4.640 -0.005 0.000 0.233 413 D C 0.598 176.929 176.300 0.052 0.000 1.240 413 D CA -0.453 53.588 54.000 0.068 0.000 0.774 413 D CB 1.150 41.994 40.800 0.073 0.000 1.443 413 D HN -0.025 nan 8.370 nan 0.000 0.441 414 E N 0.291 120.517 120.200 0.044 0.000 2.209 414 E HA -0.126 4.221 4.350 -0.005 0.000 0.196 414 E C 0.393 177.009 176.600 0.027 0.000 0.993 414 E CA 0.939 57.360 56.400 0.034 0.000 0.819 414 E CB -0.065 29.654 29.700 0.031 0.000 0.745 414 E HN 0.332 nan 8.360 nan 0.000 0.477 415 N N -0.323 118.392 118.700 0.025 0.000 2.238 415 N HA 0.180 4.917 4.740 -0.005 0.000 0.222 415 N C -0.722 174.796 175.510 0.013 0.000 1.133 415 N CA -0.162 52.895 53.050 0.012 0.000 0.854 415 N CB 0.656 39.144 38.487 0.002 0.000 1.041 415 N HN -0.071 nan 8.380 nan 0.000 0.510 416 L N 0.451 121.693 121.223 0.031 0.000 2.301 416 L HA 0.624 4.961 4.340 -0.005 0.000 0.264 416 L C -0.741 176.156 176.870 0.045 0.000 1.016 416 L CA -0.997 53.869 54.840 0.044 0.000 0.821 416 L CB 2.304 44.407 42.059 0.074 0.000 1.346 416 L HN -0.095 nan 8.230 nan 0.000 0.429 417 I N 2.521 123.122 120.570 0.050 0.000 2.466 417 I HA 0.334 4.501 4.170 -0.005 0.000 0.289 417 I C -2.344 173.818 176.117 0.075 0.000 1.026 417 I CA -1.992 59.337 61.300 0.049 0.000 1.078 417 I CB 2.444 40.461 38.000 0.028 0.000 1.249 417 I HN 0.252 nan 8.210 nan 0.000 0.429 418 P HA 0.171 nan 4.420 nan 0.000 0.271 418 P C 0.571 177.921 177.300 0.083 0.000 1.220 418 P CA 0.731 63.892 63.100 0.101 0.000 0.768 418 P CB 0.935 32.689 31.700 0.089 0.000 0.848 419 G N 2.275 111.139 108.800 0.108 0.000 2.523 419 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.271 419 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.271 419 G C -0.397 174.524 174.900 0.036 0.000 1.146 419 G CA 0.452 45.591 45.100 0.065 0.000 0.961 419 G HN 0.820 nan 8.290 nan 0.000 0.549 420 T N 0.208 114.759 114.554 -0.005 0.000 2.896 420 T HA 0.548 4.896 4.350 -0.005 0.000 0.297 420 T C 1.189 175.879 174.700 -0.017 0.000 1.108 420 T CA 0.547 62.636 62.100 -0.018 0.000 1.004 420 T CB 1.281 70.115 68.868 -0.057 0.000 1.159 420 T HN 1.116 nan 8.240 nan 0.000 0.499 421 N N 2.750 121.442 118.700 -0.013 0.000 2.422 421 N HA 0.018 4.755 4.740 -0.005 0.000 0.181 421 N C 0.417 175.922 175.510 -0.008 0.000 1.080 421 N CA 0.053 53.099 53.050 -0.007 0.000 0.893 421 N CB 0.047 38.532 38.487 -0.005 0.000 0.973 421 N HN 0.437 nan 8.380 nan 0.000 0.456 422 I N 2.131 122.689 120.570 -0.021 0.000 2.441 422 I HA 0.140 4.307 4.170 -0.005 0.000 0.287 422 I C -0.106 175.990 176.117 -0.035 0.000 1.049 422 I CA -0.626 60.660 61.300 -0.023 0.000 1.381 422 I CB 0.058 38.034 38.000 -0.040 0.000 1.409 422 I HN -0.033 nan 8.210 nan 0.000 0.523 423 N N 3.244 121.930 118.700 -0.023 0.000 2.479 423 N HA 0.408 5.145 4.740 -0.005 0.000 0.285 423 N C 0.070 175.559 175.510 -0.035 0.000 1.075 423 N CA -0.215 52.817 53.050 -0.029 0.000 0.967 423 N CB 1.241 39.718 38.487 -0.016 0.000 1.137 423 N HN 0.651 nan 8.380 nan 0.000 0.472 424 T N 0.318 114.843 114.554 -0.048 0.000 3.905 424 T HA 0.165 4.512 4.350 -0.005 0.000 0.227 424 T C -0.170 174.499 174.700 -0.050 0.000 1.055 424 T CA -0.550 61.521 62.100 -0.049 0.000 1.607 424 T CB -0.329 68.499 68.868 -0.066 0.000 0.781 424 T HN 0.318 nan 8.240 nan 0.000 0.639 425 T N 0.000 114.531 114.554 -0.038 0.000 3.816 425 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 425 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 425 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658