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 2cw0_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.606 176.600 0.010 0.000 0.988 74 K CA 0.000 56.293 56.287 0.010 0.000 0.838 74 K CB 0.000 32.505 32.500 0.008 0.000 1.064 75 I N 3.060 123.634 120.570 0.008 0.000 3.583 75 I HA -0.305 3.865 4.170 0.000 0.000 0.321 75 I C 1.675 177.797 176.117 0.009 0.000 1.226 75 I CA 0.647 61.952 61.300 0.007 0.000 1.603 75 I CB -1.069 36.931 38.000 -0.000 0.000 1.352 75 I HN 0.798 nan 8.210 nan 0.000 0.460 76 S N 3.913 119.624 115.700 0.018 0.000 2.598 76 S HA -0.392 4.078 4.470 0.000 0.000 0.536 76 S C 1.778 176.392 174.600 0.023 0.000 0.921 76 S CA 1.776 59.992 58.200 0.026 0.000 3.372 76 S CB -1.221 62.002 63.200 0.039 0.000 2.343 76 S HN 0.721 nan 8.310 nan 0.000 0.438 77 T N 2.610 117.188 114.554 0.040 0.000 2.996 77 T HA -0.311 4.040 4.350 0.000 0.000 0.248 77 T C 2.062 176.760 174.700 -0.004 0.000 1.016 77 T CA 2.785 64.911 62.100 0.043 0.000 1.171 77 T CB -1.698 67.211 68.868 0.068 0.000 0.811 77 T HN 0.980 nan 8.240 nan 0.000 0.502 78 S N 0.804 116.495 115.700 -0.015 0.000 2.442 78 S HA -0.151 4.319 4.470 0.000 0.000 0.236 78 S C 1.764 176.348 174.600 -0.027 0.000 1.007 78 S CA 1.338 59.521 58.200 -0.029 0.000 0.965 78 S CB -0.212 62.974 63.200 -0.023 0.000 0.773 78 S HN 0.635 nan 8.310 nan 0.000 0.504 79 D N 2.481 122.873 120.400 -0.013 0.000 2.232 79 D HA 0.073 4.713 4.640 0.000 0.000 0.220 79 D C -1.051 175.231 176.300 -0.029 0.000 0.982 79 D CA 0.414 54.413 54.000 -0.001 0.000 0.892 79 D CB -1.150 39.660 40.800 0.017 0.000 1.040 79 D HN 0.226 nan 8.370 nan 0.000 0.463 80 P HA -0.092 nan 4.420 nan 0.000 0.222 80 P C 1.447 178.504 177.300 -0.406 0.000 1.142 80 P CA 0.778 63.836 63.100 -0.071 0.000 0.788 80 P CB 0.217 31.931 31.700 0.023 0.000 0.767 81 V N -1.209 118.514 119.914 -0.318 0.000 2.575 81 V HA 0.010 4.130 4.120 0.000 0.000 0.242 81 V C 2.487 178.392 176.094 -0.314 0.000 1.045 81 V CA 1.005 63.042 62.300 -0.440 0.000 1.065 81 V CB -0.753 30.965 31.823 -0.175 0.000 0.717 81 V HN -0.027 nan 8.190 nan 0.000 0.467 82 R N -0.104 120.309 120.500 -0.145 0.000 2.115 82 R HA -0.144 4.196 4.340 0.000 0.000 0.230 82 R C 2.358 178.691 176.300 0.055 0.000 1.111 82 R CA 1.340 57.417 56.100 -0.039 0.000 0.976 82 R CB -0.112 30.196 30.300 0.013 0.000 0.870 82 R HN 0.545 nan 8.270 nan 0.000 0.445 83 Q N -0.759 119.051 119.800 0.018 0.000 2.135 83 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 83 Q C 1.278 177.430 176.000 0.255 0.000 0.981 83 Q CA 2.010 57.895 55.803 0.136 0.000 0.856 83 Q CB 0.051 28.880 28.738 0.151 0.000 0.902 83 Q HN 0.629 nan 8.270 nan 0.000 0.425 84 Y N -2.506 117.850 120.300 0.093 0.000 2.458 84 Y HA 0.193 4.743 4.550 0.000 0.000 0.254 84 Y C 1.764 177.711 175.900 0.078 0.000 1.120 84 Y CA -0.425 57.725 58.100 0.083 0.000 1.282 84 Y CB -0.100 38.397 38.460 0.062 0.000 1.109 84 Y HN -0.079 nan 8.280 nan 0.000 0.526 85 L N 0.147 121.441 121.223 0.117 0.000 2.083 85 L HA -0.195 4.146 4.340 0.000 0.000 0.209 85 L C 2.565 179.466 176.870 0.052 0.000 1.083 85 L CA 1.323 56.191 54.840 0.047 0.000 0.752 85 L CB -0.680 41.347 42.059 -0.053 0.000 0.899 85 L HN 0.432 nan 8.230 nan 0.000 0.433 86 H N 0.508 119.614 119.070 0.060 0.000 2.253 86 H HA -0.134 4.422 4.556 0.000 0.000 0.299 86 H C 2.206 177.569 175.328 0.058 0.000 1.064 86 H CA 1.690 57.768 56.048 0.050 0.000 1.264 86 H CB -0.019 29.770 29.762 0.045 0.000 1.371 86 H HN 0.338 nan 8.280 nan 0.000 0.493 87 E N 0.258 120.599 120.200 0.235 0.000 2.049 87 E HA -0.166 4.184 4.350 0.000 0.000 0.198 87 E C 2.497 179.164 176.600 0.112 0.000 1.007 87 E CA 1.217 57.703 56.400 0.144 0.000 0.809 87 E CB -0.137 29.640 29.700 0.129 0.000 0.749 87 E HN 0.374 nan 8.360 nan 0.000 0.450 88 I N 0.816 121.463 120.570 0.129 0.000 2.099 88 I HA -0.217 3.953 4.170 0.000 0.000 0.239 88 I C 2.594 178.755 176.117 0.073 0.000 1.066 88 I CA 1.351 62.709 61.300 0.097 0.000 1.324 88 I CB -0.712 37.363 38.000 0.125 0.000 1.037 88 I HN 0.185 nan 8.210 nan 0.000 0.401 89 G N -0.366 108.480 108.800 0.076 0.000 2.537 89 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 89 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 89 G C 1.543 176.474 174.900 0.052 0.000 1.111 89 G CA 0.713 45.841 45.100 0.047 0.000 0.748 89 G HN 0.468 nan 8.290 nan 0.000 0.564 90 Q N -1.379 118.461 119.800 0.067 0.000 2.324 90 Q HA 0.204 4.544 4.340 0.000 0.000 0.207 90 Q C 0.363 176.375 176.000 0.020 0.000 0.928 90 Q CA 0.386 56.219 55.803 0.050 0.000 0.890 90 Q CB 0.915 29.690 28.738 0.062 0.000 1.001 90 Q HN 0.287 nan 8.270 nan 0.000 0.517 91 V N 2.300 122.225 119.914 0.018 0.000 2.384 91 V HA 0.288 4.408 4.120 0.000 0.000 0.257 91 V C -2.608 173.486 176.094 0.000 0.000 0.969 91 V CA -1.334 60.961 62.300 -0.008 0.000 0.910 91 V CB 0.758 32.556 31.823 -0.043 0.000 1.150 91 V HN 0.027 nan 8.190 nan 0.000 0.481 92 P HA 0.307 nan 4.420 nan 0.000 0.284 92 P C 0.097 177.398 177.300 0.002 0.000 1.343 92 P CA -0.138 62.971 63.100 0.015 0.000 0.826 92 P CB 0.586 32.300 31.700 0.024 0.000 0.956 93 L N 3.849 125.067 121.223 -0.008 0.000 2.559 93 L HA -0.014 4.326 4.340 0.000 0.000 0.274 93 L C 1.082 177.948 176.870 -0.007 0.000 1.205 93 L CA -0.260 54.567 54.840 -0.022 0.000 0.907 93 L CB 0.099 42.132 42.059 -0.044 0.000 1.153 93 L HN 0.284 nan 8.230 nan 0.000 0.490 94 L N 4.105 125.323 121.223 -0.007 0.000 2.653 94 L HA -0.130 4.210 4.340 0.000 0.000 0.288 94 L C 1.620 178.501 176.870 0.019 0.000 1.243 94 L CA 0.837 55.681 54.840 0.007 0.000 0.906 94 L CB 0.719 42.781 42.059 0.005 0.000 1.154 94 L HN 0.800 nan 8.230 nan 0.000 0.498 95 T N 5.531 120.105 114.554 0.034 0.000 2.680 95 T HA -0.230 4.120 4.350 0.000 0.000 0.268 95 T C 1.690 176.428 174.700 0.063 0.000 1.033 95 T CA 1.943 64.075 62.100 0.054 0.000 1.152 95 T CB 0.079 68.983 68.868 0.059 0.000 0.859 95 T HN 0.574 nan 8.240 nan 0.000 0.452 96 L N -1.078 120.178 121.223 0.055 0.000 2.670 96 L HA 0.194 4.534 4.340 0.000 0.000 0.177 96 L C 2.516 179.417 176.870 0.052 0.000 1.181 96 L CA -0.049 54.832 54.840 0.067 0.000 0.856 96 L CB -0.372 41.729 42.059 0.069 0.000 1.205 96 L HN -0.067 nan 8.230 nan 0.000 0.506 97 E N 1.300 121.523 120.200 0.039 0.000 2.059 97 E HA -0.320 4.031 4.350 0.000 0.000 0.237 97 E C 1.750 178.355 176.600 0.009 0.000 1.023 97 E CA 2.009 58.425 56.400 0.026 0.000 0.918 97 E CB -0.371 29.337 29.700 0.015 0.000 0.824 97 E HN 0.331 nan 8.360 nan 0.000 0.534 98 E N 0.256 120.451 120.200 -0.009 0.000 2.273 98 E HA -0.191 4.159 4.350 0.000 0.000 0.198 98 E C 2.023 178.589 176.600 -0.057 0.000 1.002 98 E CA 0.946 57.326 56.400 -0.032 0.000 0.828 98 E CB -0.027 29.650 29.700 -0.037 0.000 0.747 98 E HN 0.330 nan 8.360 nan 0.000 0.491 99 E N -0.016 120.154 120.200 -0.049 0.000 2.112 99 E HA -0.105 4.246 4.350 0.000 0.000 0.190 99 E C 2.191 178.741 176.600 -0.083 0.000 0.979 99 E CA 0.692 57.026 56.400 -0.110 0.000 0.814 99 E CB 0.203 29.862 29.700 -0.068 0.000 0.762 99 E HN 0.142 nan 8.360 nan 0.000 0.460 100 V N 1.627 121.546 119.914 0.008 0.000 2.307 100 V HA -0.227 3.893 4.120 0.000 0.000 0.245 100 V C 2.154 178.234 176.094 -0.024 0.000 1.045 100 V CA 1.589 63.936 62.300 0.078 0.000 1.024 100 V CB -0.429 31.480 31.823 0.143 0.000 0.651 100 V HN 0.211 nan 8.190 nan 0.000 0.449 101 E N 0.211 120.387 120.200 -0.040 0.000 2.019 101 E HA -0.264 4.086 4.350 0.000 0.000 0.208 101 E C 2.180 178.712 176.600 -0.113 0.000 1.030 101 E CA 2.001 58.358 56.400 -0.072 0.000 0.856 101 E CB -0.333 29.337 29.700 -0.050 0.000 0.781 101 E HN 0.468 nan 8.360 nan 0.000 0.471 102 L N 0.293 121.454 121.223 -0.104 0.000 2.187 102 L HA -0.214 4.126 4.340 0.000 0.000 0.213 102 L C 2.545 179.320 176.870 -0.159 0.000 1.100 102 L CA 0.834 55.603 54.840 -0.119 0.000 0.765 102 L CB -0.689 41.296 42.059 -0.123 0.000 0.904 102 L HN 0.196 nan 8.230 nan 0.000 0.437 103 A N 0.402 123.123 122.820 -0.166 0.000 1.845 103 A HA -0.235 4.086 4.320 0.000 0.000 0.215 103 A C 2.513 179.969 177.584 -0.214 0.000 1.195 103 A CA 1.686 53.652 52.037 -0.117 0.000 0.616 103 A CB -0.617 18.403 19.000 0.034 0.000 0.832 103 A HN 0.306 nan 8.150 nan 0.000 0.443 104 R N 0.274 120.503 120.500 -0.452 0.000 2.083 104 R HA -0.134 4.206 4.340 0.000 0.000 0.237 104 R C 1.180 177.275 176.300 -0.342 0.000 1.137 104 R CA 1.770 57.429 56.100 -0.734 0.000 0.951 104 R CB -0.277 29.570 30.300 -0.756 0.000 0.851 104 R HN 0.461 nan 8.270 nan 0.000 0.434 105 K N 0.406 120.672 120.400 -0.224 0.000 2.632 105 K HA 0.008 4.328 4.320 0.000 0.000 0.196 105 K C 1.061 177.598 176.600 -0.105 0.000 1.023 105 K CA 0.152 56.357 56.287 -0.137 0.000 1.098 105 K CB 0.509 32.948 32.500 -0.102 0.000 0.862 105 K HN 0.134 nan 8.250 nan 0.000 0.504 106 V N -0.328 119.521 119.914 -0.109 0.000 3.359 106 V HA -0.025 4.096 4.120 0.000 0.000 0.245 106 V C 1.882 177.955 176.094 -0.036 0.000 1.247 106 V CA 0.487 62.747 62.300 -0.067 0.000 1.145 106 V CB 0.507 32.293 31.823 -0.061 0.000 0.906 106 V HN 0.238 nan 8.190 nan 0.000 0.464 107 E N 0.387 120.561 120.200 -0.043 0.000 2.086 107 E HA -0.190 4.160 4.350 0.000 0.000 0.190 107 E C 1.895 178.494 176.600 -0.002 0.000 0.975 107 E CA 0.888 57.285 56.400 -0.005 0.000 0.813 107 E CB 0.202 29.912 29.700 0.018 0.000 0.768 107 E HN 0.435 nan 8.360 nan 0.000 0.457 108 E N 0.195 120.379 120.200 -0.028 0.000 2.510 108 E HA -0.089 4.261 4.350 0.000 0.000 0.202 108 E C 1.416 178.028 176.600 0.020 0.000 1.072 108 E CA 0.875 57.275 56.400 -0.001 0.000 0.883 108 E CB -0.263 29.415 29.700 -0.035 0.000 0.818 108 E HN 0.308 nan 8.360 nan 0.000 0.548 109 G N 0.505 109.307 108.800 0.003 0.000 2.456 109 G HA2 -0.243 3.717 3.960 0.000 0.000 0.213 109 G HA3 -0.243 3.717 3.960 0.000 0.000 0.213 109 G C 1.553 176.470 174.900 0.028 0.000 1.215 109 G CA 0.655 45.762 45.100 0.011 0.000 0.805 109 G HN 0.380 nan 8.290 nan 0.000 0.537 110 M N 0.394 120.006 119.600 0.019 0.000 2.073 110 M HA -0.129 4.351 4.480 0.000 0.000 0.258 110 M C 2.462 178.781 176.300 0.033 0.000 1.070 110 M CA 2.195 57.508 55.300 0.021 0.000 1.103 110 M CB -0.323 32.288 32.600 0.018 0.000 1.321 110 M HN 0.367 nan 8.290 nan 0.000 0.405 111 E N 0.275 120.502 120.200 0.046 0.000 2.045 111 E HA -0.291 4.059 4.350 0.000 0.000 0.212 111 E C 1.963 178.612 176.600 0.081 0.000 1.039 111 E CA 1.740 58.179 56.400 0.064 0.000 0.860 111 E CB -0.480 29.274 29.700 0.090 0.000 0.776 111 E HN 0.696 nan 8.360 nan 0.000 0.467 112 A N 1.413 124.324 122.820 0.152 0.000 1.859 112 A HA -0.290 4.030 4.320 0.000 0.000 0.218 112 A C 2.267 179.891 177.584 0.067 0.000 1.242 112 A CA 2.292 54.464 52.037 0.225 0.000 0.661 112 A CB -1.229 17.913 19.000 0.238 0.000 0.842 112 A HN 0.279 nan 8.150 nan 0.000 0.455 113 I N -0.731 119.869 120.570 0.050 0.000 2.145 113 I HA -0.353 3.818 4.170 0.000 0.000 0.244 113 I C 2.586 178.698 176.117 -0.010 0.000 1.075 113 I CA 2.150 63.459 61.300 0.014 0.000 1.332 113 I CB -0.417 37.590 38.000 0.012 0.000 1.033 113 I HN 0.372 nan 8.210 nan 0.000 0.410 114 K N 0.684 121.079 120.400 -0.008 0.000 2.147 114 K HA -0.230 4.090 4.320 0.000 0.000 0.205 114 K C 2.186 178.759 176.600 -0.045 0.000 1.049 114 K CA 1.377 57.653 56.287 -0.019 0.000 0.936 114 K CB -0.030 32.465 32.500 -0.008 0.000 0.722 114 K HN 0.214 nan 8.250 nan 0.000 0.446 115 K N 0.718 121.071 120.400 -0.078 0.000 2.116 115 K HA -0.009 4.311 4.320 0.000 0.000 0.203 115 K C 1.987 178.503 176.600 -0.140 0.000 1.052 115 K CA 0.455 56.651 56.287 -0.150 0.000 0.952 115 K CB 0.119 32.431 32.500 -0.314 0.000 0.729 115 K HN 0.018 nan 8.250 nan 0.000 0.446 116 L N 1.086 122.244 121.223 -0.108 0.000 2.012 116 L HA -0.230 4.110 4.340 0.000 0.000 0.210 116 L C 2.557 179.394 176.870 -0.054 0.000 1.073 116 L CA 1.755 56.555 54.840 -0.066 0.000 0.748 116 L CB -0.782 41.262 42.059 -0.026 0.000 0.891 116 L HN 0.338 nan 8.230 nan 0.000 0.431 117 S N -0.630 115.043 115.700 -0.044 0.000 2.383 117 S HA -0.238 4.232 4.470 0.000 0.000 0.229 117 S C 1.618 176.193 174.600 -0.041 0.000 1.030 117 S CA 1.226 59.404 58.200 -0.036 0.000 1.002 117 S CB -0.508 62.676 63.200 -0.027 0.000 0.829 117 S HN 0.471 nan 8.310 nan 0.000 0.467 118 E N 0.367 120.537 120.200 -0.050 0.000 2.515 118 E HA 0.110 4.461 4.350 0.000 0.000 0.201 118 E C 1.179 177.749 176.600 -0.050 0.000 1.071 118 E CA 0.662 57.034 56.400 -0.047 0.000 0.880 118 E CB -0.142 29.526 29.700 -0.053 0.000 0.828 118 E HN 0.708 nan 8.360 nan 0.000 0.540 119 I N -1.816 118.718 120.570 -0.059 0.000 4.706 119 I HA -0.046 4.124 4.170 0.000 0.000 0.321 119 I C 1.664 177.736 176.117 -0.076 0.000 1.249 119 I CA 0.317 61.572 61.300 -0.076 0.000 1.321 119 I CB 0.562 38.503 38.000 -0.099 0.000 1.342 119 I HN -0.092 nan 8.210 nan 0.000 0.463 120 T N 0.343 114.861 114.554 -0.060 0.000 3.035 120 T HA 0.151 4.502 4.350 0.000 0.000 0.259 120 T C 1.693 176.369 174.700 -0.040 0.000 1.078 120 T CA 1.155 63.225 62.100 -0.051 0.000 1.132 120 T CB 0.209 69.052 68.868 -0.041 0.000 0.900 120 T HN 0.573 nan 8.240 nan 0.000 0.480 121 G N 1.011 109.790 108.800 -0.036 0.000 2.304 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 121 G C 0.023 174.909 174.900 -0.024 0.000 1.014 121 G CA -0.110 44.972 45.100 -0.029 0.000 0.619 121 G HN 0.439 nan 8.290 nan 0.000 0.525 122 L N 2.607 123.815 121.223 -0.024 0.000 2.513 122 L HA 0.319 4.659 4.340 0.000 0.000 0.272 122 L C 0.521 177.380 176.870 -0.018 0.000 1.187 122 L CA -0.266 54.562 54.840 -0.020 0.000 0.895 122 L CB 0.340 42.387 42.059 -0.020 0.000 1.147 122 L HN 0.152 nan 8.230 nan 0.000 0.483 123 D N 5.907 126.298 120.400 -0.015 0.000 2.506 123 D HA -0.030 4.610 4.640 0.000 0.000 0.234 123 D C -1.327 174.966 176.300 -0.011 0.000 1.143 123 D CA -1.028 52.965 54.000 -0.012 0.000 0.871 123 D CB 0.582 41.376 40.800 -0.010 0.000 1.190 123 D HN 0.350 nan 8.370 nan 0.000 0.459 124 P HA -0.224 nan 4.420 nan 0.000 0.218 124 P C 0.635 177.931 177.300 -0.007 0.000 1.150 124 P CA 1.493 64.588 63.100 -0.009 0.000 0.841 124 P CB 0.180 31.877 31.700 -0.006 0.000 0.784 125 D N -1.165 119.231 120.400 -0.007 0.000 2.097 125 D HA -0.171 4.469 4.640 0.000 0.000 0.195 125 D C 1.731 178.026 176.300 -0.008 0.000 0.989 125 D CA 0.947 54.943 54.000 -0.007 0.000 0.827 125 D CB -1.310 39.487 40.800 -0.006 0.000 0.966 125 D HN 0.038 nan 8.370 nan 0.000 0.456 126 L N 0.409 121.626 121.223 -0.009 0.000 1.955 126 L HA -0.159 4.181 4.340 0.000 0.000 0.213 126 L C 2.476 179.340 176.870 -0.011 0.000 1.072 126 L CA 1.391 56.225 54.840 -0.010 0.000 0.755 126 L CB -0.640 41.412 42.059 -0.012 0.000 0.888 126 L HN 0.136 nan 8.230 nan 0.000 0.432 127 I N -0.611 119.952 120.570 -0.012 0.000 2.248 127 I HA -0.342 3.828 4.170 0.000 0.000 0.248 127 I C 2.599 178.711 176.117 -0.009 0.000 1.107 127 I CA 1.611 62.904 61.300 -0.011 0.000 1.373 127 I CB -1.343 36.650 38.000 -0.011 0.000 1.055 127 I HN 0.414 nan 8.210 nan 0.000 0.418 128 R N 0.593 121.088 120.500 -0.008 0.000 2.148 128 R HA -0.094 4.246 4.340 0.000 0.000 0.223 128 R C 2.063 178.356 176.300 -0.011 0.000 1.088 128 R CA 0.826 56.921 56.100 -0.009 0.000 0.985 128 R CB 0.159 30.455 30.300 -0.008 0.000 0.880 128 R HN 0.260 nan 8.270 nan 0.000 0.451 129 E N -0.260 119.934 120.200 -0.010 0.000 2.250 129 E HA -0.025 4.325 4.350 0.000 0.000 0.192 129 E C 1.658 178.253 176.600 -0.009 0.000 0.986 129 E CA 0.616 57.010 56.400 -0.009 0.000 0.849 129 E CB 0.529 30.224 29.700 -0.008 0.000 0.797 129 E HN 0.157 nan 8.360 nan 0.000 0.482 130 V N 0.596 120.504 119.914 -0.009 0.000 3.129 130 V HA -0.077 4.043 4.120 0.000 0.000 0.259 130 V C 2.161 178.249 176.094 -0.010 0.000 1.116 130 V CA 0.606 62.900 62.300 -0.009 0.000 1.127 130 V CB 0.320 32.137 31.823 -0.010 0.000 0.742 130 V HN 0.029 nan 8.190 nan 0.000 0.474 131 V N -0.219 119.688 119.914 -0.012 0.000 2.788 131 V HA -0.048 4.073 4.120 0.000 0.000 0.251 131 V C 2.490 178.575 176.094 -0.015 0.000 1.068 131 V CA 1.341 63.634 62.300 -0.013 0.000 1.090 131 V CB -0.511 31.305 31.823 -0.012 0.000 0.710 131 V HN 0.458 nan 8.190 nan 0.000 0.467 132 R N 0.523 121.014 120.500 -0.016 0.000 2.075 132 R HA 0.039 4.379 4.340 0.000 0.000 0.226 132 R C 2.319 178.610 176.300 -0.016 0.000 1.114 132 R CA 1.302 57.390 56.100 -0.020 0.000 0.972 132 R CB -0.483 29.805 30.300 -0.020 0.000 0.869 132 R HN 0.465 nan 8.270 nan 0.000 0.437 133 A N 1.206 124.019 122.820 -0.010 0.000 2.172 133 A HA -0.081 4.239 4.320 0.000 0.000 0.216 133 A C 1.741 179.322 177.584 -0.005 0.000 1.154 133 A CA 1.045 53.078 52.037 -0.005 0.000 0.701 133 A CB -0.062 18.937 19.000 -0.001 0.000 0.789 133 A HN 0.067 nan 8.150 nan 0.000 0.465 134 K N -0.620 119.776 120.400 -0.007 0.000 2.242 134 K HA 0.132 4.452 4.320 0.000 0.000 0.200 134 K C 1.429 178.026 176.600 -0.005 0.000 1.050 134 K CA 0.528 56.812 56.287 -0.004 0.000 0.981 134 K CB 0.018 32.515 32.500 -0.005 0.000 0.795 134 K HN 0.442 nan 8.250 nan 0.000 0.477 135 I N 0.945 121.509 120.570 -0.011 0.000 2.681 135 I HA -0.117 4.053 4.170 0.000 0.000 0.247 135 I C 2.148 178.254 176.117 -0.018 0.000 1.091 135 I CA 0.729 62.020 61.300 -0.015 0.000 1.442 135 I CB -1.225 36.760 38.000 -0.026 0.000 1.219 135 I HN -0.030 nan 8.210 nan 0.000 0.451 136 L N 0.262 121.471 121.223 -0.023 0.000 2.095 136 L HA 0.430 4.770 4.340 0.000 0.000 0.204 136 L C 0.966 177.829 176.870 -0.013 0.000 1.080 136 L CA 0.632 55.459 54.840 -0.022 0.000 0.759 136 L CB -1.557 40.485 42.059 -0.029 0.000 0.914 136 L HN 0.167 nan 8.230 nan 0.000 0.439 137 G N -0.586 108.209 108.800 -0.008 0.000 2.766 137 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 137 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 137 G C -0.426 174.474 174.900 0.000 0.000 1.431 137 G CA 0.086 45.184 45.100 -0.003 0.000 1.042 137 G HN 0.395 nan 8.290 nan 0.000 0.542 138 S N 1.268 116.968 115.700 0.001 0.000 2.688 138 S HA 0.387 4.857 4.470 0.000 0.000 0.248 138 S C 2.304 176.910 174.600 0.010 0.000 1.361 138 S CA 0.676 58.878 58.200 0.003 0.000 0.979 138 S CB -0.057 63.142 63.200 -0.002 0.000 0.947 138 S HN 1.790 nan 8.310 nan 0.000 0.545 139 A N 1.618 124.445 122.820 0.011 0.000 1.940 139 A HA -0.170 4.150 4.320 0.000 0.000 0.219 139 A C 2.348 179.957 177.584 0.043 0.000 1.176 139 A CA 1.991 54.044 52.037 0.027 0.000 0.631 139 A CB -1.221 17.790 19.000 0.019 0.000 0.814 139 A HN 0.888 nan 8.150 nan 0.000 0.446 140 R N -0.608 119.900 120.500 0.013 0.000 2.119 140 R HA -0.150 4.190 4.340 0.000 0.000 0.246 140 R C 1.788 178.117 176.300 0.049 0.000 1.146 140 R CA 1.807 57.912 56.100 0.009 0.000 0.962 140 R CB -1.327 28.966 30.300 -0.012 0.000 0.863 140 R HN 0.287 nan 8.270 nan 0.000 0.442 141 V N 1.091 121.027 119.914 0.036 0.000 2.515 141 V HA -0.102 4.018 4.120 0.000 0.000 0.250 141 V C 2.100 178.220 176.094 0.043 0.000 1.058 141 V CA 1.588 63.908 62.300 0.033 0.000 1.064 141 V CB -0.335 31.497 31.823 0.016 0.000 0.675 141 V HN 0.357 nan 8.190 nan 0.000 0.461 142 R N -1.658 118.874 120.500 0.053 0.000 2.276 142 R HA 0.028 4.369 4.340 0.000 0.000 0.196 142 R C 2.116 178.454 176.300 0.062 0.000 0.961 142 R CA 0.576 56.703 56.100 0.044 0.000 1.024 142 R CB -0.159 30.161 30.300 0.033 0.000 0.940 142 R HN 0.619 nan 8.270 nan 0.000 0.480 143 H N 0.365 119.433 119.070 -0.004 0.000 2.418 143 H HA 0.139 4.695 4.556 0.000 0.000 0.300 143 H C 1.705 177.032 175.328 -0.002 0.000 1.041 143 H CA 1.137 57.183 56.048 -0.003 0.000 1.364 143 H CB 0.485 30.245 29.762 -0.002 0.000 1.439 143 H HN 0.062 nan 8.280 nan 0.000 0.540 144 I N 0.575 121.265 120.570 0.200 0.000 2.512 144 I HA -0.026 4.144 4.170 0.000 0.000 0.247 144 I C -0.431 175.714 176.117 0.048 0.000 1.094 144 I CA 0.103 61.482 61.300 0.132 0.000 1.427 144 I CB -1.215 36.855 38.000 0.116 0.000 1.149 144 I HN 0.159 nan 8.210 nan 0.000 0.438 145 P HA -0.099 nan 4.420 nan 0.000 0.216 145 P C 0.389 177.691 177.300 0.002 0.000 1.150 145 P CA 1.112 64.222 63.100 0.017 0.000 0.843 145 P CB -0.051 31.658 31.700 0.016 0.000 0.787 146 G N -2.034 106.763 108.800 -0.006 0.000 2.620 146 G HA2 0.538 4.499 3.960 0.000 0.000 0.301 146 G HA3 0.538 4.499 3.960 0.000 0.000 0.301 146 G C -0.512 174.350 174.900 -0.065 0.000 1.347 146 G CA -0.658 44.426 45.100 -0.027 0.000 0.971 146 G HN -0.027 nan 8.290 nan 0.000 0.488 147 L N -0.137 121.034 121.223 -0.086 0.000 2.264 147 L HA 0.167 4.507 4.340 0.000 0.000 0.187 147 L C 1.709 178.473 176.870 -0.176 0.000 1.080 147 L CA -0.000 54.747 54.840 -0.155 0.000 0.886 147 L CB 0.263 42.255 42.059 -0.111 0.000 1.271 147 L HN 0.732 nan 8.230 nan 0.000 0.552 148 K N -0.548 119.733 120.400 -0.197 0.000 3.041 148 K HA 0.070 4.390 4.320 0.000 0.000 0.243 148 K C 0.856 177.416 176.600 -0.067 0.000 1.167 148 K CA 0.042 56.243 56.287 -0.143 0.000 1.235 148 K CB 0.355 32.765 32.500 -0.150 0.000 1.205 148 K HN 0.311 nan 8.250 nan 0.000 0.448 149 E N 1.328 121.496 120.200 -0.053 0.000 2.153 149 E HA -0.090 4.260 4.350 0.000 0.000 0.194 149 E C 0.052 176.639 176.600 -0.022 0.000 0.988 149 E CA 1.176 57.557 56.400 -0.032 0.000 0.811 149 E CB 0.166 29.849 29.700 -0.027 0.000 0.746 149 E HN 0.613 nan 8.360 nan 0.000 0.466 150 T N -1.083 113.460 114.554 -0.019 0.000 2.771 150 T HA 0.507 4.857 4.350 0.000 0.000 0.281 150 T C 0.459 175.162 174.700 0.004 0.000 0.982 150 T CA -0.782 61.314 62.100 -0.006 0.000 0.978 150 T CB 1.023 69.889 68.868 -0.002 0.000 0.930 150 T HN -0.062 nan 8.240 nan 0.000 0.447 151 L N 4.129 125.357 121.223 0.008 0.000 2.513 151 L HA 0.136 4.476 4.340 0.000 0.000 0.272 151 L C 1.495 178.382 176.870 0.029 0.000 1.187 151 L CA -0.714 54.138 54.840 0.020 0.000 0.895 151 L CB 0.026 42.093 42.059 0.013 0.000 1.147 151 L HN 0.741 nan 8.230 nan 0.000 0.483 152 D N 3.032 123.463 120.400 0.052 0.000 2.126 152 D HA -0.152 4.488 4.640 0.000 0.000 0.190 152 D C -1.025 175.291 176.300 0.027 0.000 1.001 152 D CA 1.421 55.452 54.000 0.052 0.000 0.841 152 D CB -1.414 39.425 40.800 0.065 0.000 0.949 152 D HN 0.449 nan 8.370 nan 0.000 0.446 153 P HA 0.037 nan 4.420 nan 0.000 0.223 153 P C 1.246 178.551 177.300 0.009 0.000 1.128 153 P CA 0.107 63.215 63.100 0.012 0.000 0.664 153 P CB 0.093 31.799 31.700 0.010 0.000 0.973 154 K N -0.399 120.005 120.400 0.007 0.000 2.128 154 K HA -0.217 4.103 4.320 0.000 0.000 0.220 154 K C 2.093 178.694 176.600 0.002 0.000 1.049 154 K CA 2.534 58.823 56.287 0.003 0.000 0.948 154 K CB -1.741 30.761 32.500 0.003 0.000 0.742 154 K HN 0.213 nan 8.250 nan 0.000 0.465 155 T N 0.315 114.871 114.554 0.003 0.000 2.545 155 T HA -0.165 4.185 4.350 0.000 0.000 0.261 155 T C 1.867 176.566 174.700 -0.001 0.000 1.097 155 T CA 2.584 64.684 62.100 0.000 0.000 1.189 155 T CB -0.630 68.239 68.868 0.001 0.000 0.863 155 T HN 0.140 nan 8.240 nan 0.000 0.405 156 V N 0.944 120.859 119.914 0.001 0.000 2.219 156 V HA -0.253 3.867 4.120 0.000 0.000 0.248 156 V C 2.250 178.342 176.094 -0.003 0.000 1.053 156 V CA 2.242 64.541 62.300 -0.001 0.000 1.009 156 V CB -1.237 30.587 31.823 0.002 0.000 0.636 156 V HN 0.473 nan 8.190 nan 0.000 0.445 157 E N -0.098 120.102 120.200 -0.001 0.000 2.136 157 E HA -0.301 4.049 4.350 0.000 0.000 0.202 157 E C 2.400 178.997 176.600 -0.005 0.000 1.019 157 E CA 1.949 58.347 56.400 -0.002 0.000 0.819 157 E CB -0.215 29.485 29.700 -0.000 0.000 0.739 157 E HN 0.741 nan 8.360 nan 0.000 0.458 158 E N -0.048 120.149 120.200 -0.005 0.000 2.204 158 E HA -0.159 4.191 4.350 0.000 0.000 0.194 158 E C 2.059 178.652 176.600 -0.011 0.000 0.989 158 E CA 0.537 56.933 56.400 -0.007 0.000 0.824 158 E CB 0.051 29.747 29.700 -0.007 0.000 0.756 158 E HN 0.314 nan 8.360 nan 0.000 0.477 159 I N 0.919 121.482 120.570 -0.011 0.000 2.202 159 I HA -0.229 3.941 4.170 0.000 0.000 0.242 159 I C 2.400 178.508 176.117 -0.017 0.000 1.091 159 I CA 1.000 62.292 61.300 -0.014 0.000 1.368 159 I CB -0.202 37.791 38.000 -0.012 0.000 1.058 159 I HN 0.043 nan 8.210 nan 0.000 0.410 160 D N 0.553 120.944 120.400 -0.015 0.000 2.178 160 D HA -0.184 4.456 4.640 0.000 0.000 0.202 160 D C 2.125 178.414 176.300 -0.019 0.000 0.974 160 D CA 1.107 55.096 54.000 -0.019 0.000 0.841 160 D CB 0.104 40.895 40.800 -0.015 0.000 0.953 160 D HN 0.396 nan 8.370 nan 0.000 0.478 161 Q N 0.087 119.879 119.800 -0.014 0.000 2.248 161 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 161 Q C 1.942 177.932 176.000 -0.016 0.000 0.984 161 Q CA 1.181 56.977 55.803 -0.012 0.000 0.875 161 Q CB 0.165 28.897 28.738 -0.010 0.000 0.910 161 Q HN 0.239 nan 8.270 nan 0.000 0.433 162 K N -0.141 120.247 120.400 -0.020 0.000 2.305 162 K HA 0.011 4.331 4.320 0.000 0.000 0.199 162 K C 1.761 178.344 176.600 -0.029 0.000 1.047 162 K CA 0.460 56.731 56.287 -0.026 0.000 0.976 162 K CB 0.241 32.724 32.500 -0.028 0.000 0.765 162 K HN 0.214 nan 8.250 nan 0.000 0.474 163 L N 0.900 122.105 121.223 -0.029 0.000 2.313 163 L HA -0.082 4.258 4.340 0.000 0.000 0.214 163 L C 1.760 178.608 176.870 -0.037 0.000 1.119 163 L CA 1.047 55.866 54.840 -0.034 0.000 0.809 163 L CB -0.198 41.834 42.059 -0.045 0.000 0.933 163 L HN 0.130 nan 8.230 nan 0.000 0.449 164 K N 0.129 120.512 120.400 -0.030 0.000 2.186 164 K HA -0.026 4.294 4.320 0.000 0.000 0.202 164 K C 2.150 178.750 176.600 -0.001 0.000 1.052 164 K CA 1.286 57.562 56.287 -0.017 0.000 0.965 164 K CB -0.162 32.334 32.500 -0.007 0.000 0.746 164 K HN 0.229 nan 8.250 nan 0.000 0.457 165 S N 1.353 117.048 115.700 -0.008 0.000 2.507 165 S HA -0.012 4.458 4.470 0.000 0.000 0.235 165 S C 0.856 175.453 174.600 -0.006 0.000 0.988 165 S CA 0.149 58.344 58.200 -0.007 0.000 0.944 165 S CB -0.581 62.608 63.200 -0.018 0.000 0.762 165 S HN 0.119 nan 8.310 nan 0.000 0.526 166 L N 2.384 123.607 121.223 0.000 0.000 2.453 166 L HA 0.282 4.622 4.340 0.000 0.000 0.272 166 L C -2.046 174.882 176.870 0.097 0.000 1.182 166 L CA -2.010 52.845 54.840 0.024 0.000 0.858 166 L CB -0.020 42.076 42.059 0.062 0.000 1.120 166 L HN 0.013 nan 8.230 nan 0.000 0.474 167 P HA -0.040 nan 4.420 nan 0.000 0.272 167 P C 0.476 177.878 177.300 0.170 0.000 1.243 167 P CA -0.319 62.895 63.100 0.189 0.000 0.803 167 P CB 0.511 32.393 31.700 0.303 0.000 0.974 168 K N 0.894 121.361 120.400 0.112 0.000 2.020 168 K HA -0.212 4.108 4.320 0.000 0.000 0.212 168 K C 1.722 178.365 176.600 0.070 0.000 1.050 168 K CA 2.103 58.439 56.287 0.082 0.000 0.929 168 K CB -0.705 31.826 32.500 0.051 0.000 0.714 168 K HN 0.421 nan 8.250 nan 0.000 0.443 169 E N -0.486 119.728 120.200 0.022 0.000 2.085 169 E HA -0.174 4.176 4.350 0.000 0.000 0.194 169 E C 2.050 178.630 176.600 -0.033 0.000 0.994 169 E CA 1.423 57.782 56.400 -0.068 0.000 0.801 169 E CB -0.326 29.244 29.700 -0.217 0.000 0.743 169 E HN 0.495 nan 8.360 nan 0.000 0.453 170 H N -0.332 118.832 119.070 0.156 0.000 2.384 170 H HA 0.129 4.685 4.556 0.000 0.000 0.300 170 H C 1.843 177.274 175.328 0.171 0.000 1.057 170 H CA 1.209 57.357 56.048 0.167 0.000 1.370 170 H CB 0.049 29.840 29.762 0.049 0.000 1.417 170 H HN -0.010 nan 8.280 nan 0.000 0.527 171 K N 1.935 122.459 120.400 0.208 0.000 2.360 171 K HA -0.102 4.218 4.320 0.000 0.000 0.201 171 K C 2.188 178.836 176.600 0.080 0.000 1.046 171 K CA 0.444 56.779 56.287 0.080 0.000 0.945 171 K CB -0.008 32.528 32.500 0.060 0.000 0.750 171 K HN 0.041 nan 8.250 nan 0.000 0.464 172 R N -0.302 120.284 120.500 0.143 0.000 2.083 172 R HA -0.190 4.150 4.340 0.000 0.000 0.237 172 R C 1.432 177.710 176.300 -0.037 0.000 1.137 172 R CA 1.905 58.032 56.100 0.046 0.000 0.951 172 R CB -0.575 29.666 30.300 -0.098 0.000 0.851 172 R HN 0.313 nan 8.270 nan 0.000 0.434 173 Y N 1.057 121.366 120.300 0.015 0.000 2.181 173 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 173 Y C 2.403 178.298 175.900 -0.009 0.000 1.146 173 Y CA 1.117 59.221 58.100 0.006 0.000 1.164 173 Y CB -0.576 37.887 38.460 0.005 0.000 0.982 173 Y HN 0.068 nan 8.280 nan 0.000 0.515 174 L N -0.462 120.820 121.223 0.098 0.000 1.990 174 L HA -0.311 4.029 4.340 0.000 0.000 0.213 174 L C 2.360 179.207 176.870 -0.038 0.000 1.072 174 L CA 1.850 56.678 54.840 -0.021 0.000 0.755 174 L CB -0.528 41.451 42.059 -0.133 0.000 0.889 174 L HN 0.367 nan 8.230 nan 0.000 0.432 175 H N -0.125 118.956 119.070 0.019 0.000 2.492 175 H HA -0.157 4.400 4.556 0.000 0.000 0.296 175 H C 2.233 177.546 175.328 -0.025 0.000 1.095 175 H CA 1.715 57.758 56.048 -0.009 0.000 1.281 175 H CB -0.044 29.704 29.762 -0.022 0.000 1.374 175 H HN 0.475 nan 8.280 nan 0.000 0.545 176 I N -0.252 120.362 120.570 0.074 0.000 2.270 176 I HA -0.110 4.060 4.170 0.000 0.000 0.239 176 I C 2.776 178.905 176.117 0.021 0.000 1.080 176 I CA 0.729 62.039 61.300 0.017 0.000 1.383 176 I CB -0.446 37.535 38.000 -0.032 0.000 1.097 176 I HN 0.091 nan 8.210 nan 0.000 0.420 177 A N 1.349 124.191 122.820 0.036 0.000 1.940 177 A HA -0.256 4.065 4.320 0.000 0.000 0.221 177 A C 2.378 179.966 177.584 0.006 0.000 1.190 177 A CA 1.745 53.797 52.037 0.024 0.000 0.647 177 A CB -0.565 18.453 19.000 0.030 0.000 0.821 177 A HN 0.297 nan 8.150 nan 0.000 0.457 178 R N -0.267 120.240 120.500 0.013 0.000 2.064 178 R HA -0.097 4.243 4.340 0.000 0.000 0.228 178 R C 1.995 178.294 176.300 -0.003 0.000 1.144 178 R CA 1.533 57.638 56.100 0.008 0.000 0.932 178 R CB -1.057 29.261 30.300 0.031 0.000 0.833 178 R HN 0.743 nan 8.270 nan 0.000 0.429 179 E N 0.057 120.262 120.200 0.008 0.000 2.130 179 E HA -0.153 4.197 4.350 0.000 0.000 0.196 179 E C 2.022 178.605 176.600 -0.029 0.000 0.998 179 E CA 1.295 57.692 56.400 -0.006 0.000 0.806 179 E CB -0.304 29.395 29.700 -0.002 0.000 0.738 179 E HN 0.490 nan 8.360 nan 0.000 0.459 180 G N 1.985 110.766 108.800 -0.030 0.000 2.552 180 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 180 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 180 G C 1.456 176.318 174.900 -0.063 0.000 1.240 180 G CA 0.587 45.659 45.100 -0.046 0.000 0.796 180 G HN 0.121 nan 8.290 nan 0.000 0.568 181 E N 0.836 121.004 120.200 -0.054 0.000 2.136 181 E HA -0.238 4.112 4.350 0.000 0.000 0.202 181 E C 2.934 179.468 176.600 -0.109 0.000 1.019 181 E CA 1.314 57.672 56.400 -0.069 0.000 0.819 181 E CB -0.634 29.034 29.700 -0.053 0.000 0.739 181 E HN 0.306 nan 8.360 nan 0.000 0.458 182 A N 1.067 123.824 122.820 -0.106 0.000 1.892 182 A HA -0.210 4.110 4.320 0.000 0.000 0.218 182 A C 2.439 179.867 177.584 -0.260 0.000 1.188 182 A CA 2.708 54.645 52.037 -0.167 0.000 0.631 182 A CB -0.747 18.201 19.000 -0.087 0.000 0.822 182 A HN 0.334 nan 8.150 nan 0.000 0.447 183 A N -0.504 122.232 122.820 -0.141 0.000 1.972 183 A HA -0.159 4.161 4.320 0.000 0.000 0.219 183 A C 2.210 179.704 177.584 -0.150 0.000 1.169 183 A CA 1.765 53.739 52.037 -0.105 0.000 0.635 183 A CB -0.480 18.477 19.000 -0.073 0.000 0.810 183 A HN 0.602 nan 8.150 nan 0.000 0.446 184 R N -0.574 119.836 120.500 -0.150 0.000 2.152 184 R HA -0.147 4.193 4.340 0.000 0.000 0.232 184 R C 2.111 178.311 176.300 -0.165 0.000 1.117 184 R CA 1.422 57.438 56.100 -0.141 0.000 0.981 184 R CB -0.207 30.030 30.300 -0.104 0.000 0.870 184 R HN 0.602 nan 8.270 nan 0.000 0.451 185 Q N 0.008 119.664 119.800 -0.240 0.000 1.917 185 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 185 Q C 2.071 177.948 176.000 -0.204 0.000 0.988 185 Q CA 1.599 57.243 55.803 -0.266 0.000 0.851 185 Q CB -0.787 27.705 28.738 -0.411 0.000 0.916 185 Q HN 0.588 nan 8.270 nan 0.000 0.424 186 H N 1.046 120.071 119.070 -0.075 0.000 2.265 186 H HA -0.159 4.397 4.556 0.000 0.000 0.293 186 H C 2.320 177.585 175.328 -0.105 0.000 1.089 186 H CA 1.308 57.309 56.048 -0.078 0.000 1.244 186 H CB -0.941 28.777 29.762 -0.073 0.000 1.355 186 H HN 0.181 nan 8.280 nan 0.000 0.485 187 L N 0.378 121.585 121.223 -0.027 0.000 2.034 187 L HA -0.236 4.104 4.340 0.000 0.000 0.217 187 L C 2.527 179.304 176.870 -0.155 0.000 1.077 187 L CA 1.443 56.184 54.840 -0.165 0.000 0.769 187 L CB -0.352 41.529 42.059 -0.296 0.000 0.890 187 L HN 0.170 nan 8.230 nan 0.000 0.435 188 I N -0.652 119.847 120.570 -0.118 0.000 2.202 188 I HA -0.285 3.885 4.170 0.000 0.000 0.242 188 I C 2.385 178.461 176.117 -0.068 0.000 1.091 188 I CA 1.351 62.605 61.300 -0.076 0.000 1.368 188 I CB -0.397 37.559 38.000 -0.074 0.000 1.058 188 I HN 0.321 nan 8.210 nan 0.000 0.410 189 E N 1.213 121.377 120.200 -0.060 0.000 2.118 189 E HA -0.221 4.129 4.350 0.000 0.000 0.195 189 E C 2.294 178.875 176.600 -0.032 0.000 0.992 189 E CA 1.298 57.665 56.400 -0.055 0.000 0.804 189 E CB -0.196 29.505 29.700 0.002 0.000 0.741 189 E HN 0.524 nan 8.360 nan 0.000 0.458 190 A N 2.417 125.231 122.820 -0.010 0.000 1.828 190 A HA -0.186 4.134 4.320 0.000 0.000 0.215 190 A C 1.692 179.289 177.584 0.021 0.000 1.203 190 A CA 1.338 53.379 52.037 0.007 0.000 0.614 190 A CB -0.743 18.251 19.000 -0.010 0.000 0.844 190 A HN 0.196 nan 8.150 nan 0.000 0.445 191 N N 0.279 118.991 118.700 0.021 0.000 2.668 191 N HA -0.014 4.726 4.740 0.000 0.000 0.201 191 N C 0.916 176.453 175.510 0.045 0.000 1.408 191 N CA 0.147 53.237 53.050 0.067 0.000 0.905 191 N CB -0.194 38.375 38.487 0.137 0.000 1.093 191 N HN 0.438 nan 8.380 nan 0.000 0.453 192 L N -0.047 121.172 121.223 -0.008 0.000 2.478 192 L HA -0.005 4.335 4.340 0.000 0.000 0.223 192 L C 2.451 179.390 176.870 0.115 0.000 1.140 192 L CA 0.437 55.221 54.840 -0.092 0.000 0.842 192 L CB 0.027 41.836 42.059 -0.417 0.000 0.953 192 L HN 0.099 nan 8.230 nan 0.000 0.452 193 R N -0.762 119.834 120.500 0.160 0.000 2.140 193 R HA -0.049 4.292 4.340 0.000 0.000 0.213 193 R C 2.082 178.468 176.300 0.143 0.000 1.059 193 R CA 0.370 56.588 56.100 0.197 0.000 1.000 193 R CB 0.101 30.491 30.300 0.151 0.000 0.910 193 R HN 0.228 nan 8.270 nan 0.000 0.455 194 L N 1.279 122.571 121.223 0.114 0.000 2.083 194 L HA -0.128 4.212 4.340 0.000 0.000 0.209 194 L C 1.884 178.806 176.870 0.087 0.000 1.083 194 L CA 1.652 56.552 54.840 0.100 0.000 0.752 194 L CB -0.645 41.478 42.059 0.107 0.000 0.899 194 L HN 0.011 nan 8.230 nan 0.000 0.433 195 V N -0.146 119.816 119.914 0.080 0.000 2.215 195 V HA -0.303 3.817 4.120 0.000 0.000 0.246 195 V C 2.688 178.812 176.094 0.050 0.000 1.047 195 V CA 1.998 64.326 62.300 0.047 0.000 0.999 195 V CB -1.309 30.532 31.823 0.029 0.000 0.635 195 V HN 0.284 nan 8.190 nan 0.000 0.450 196 V N 1.643 121.619 119.914 0.104 0.000 2.527 196 V HA -0.293 3.827 4.120 0.000 0.000 0.255 196 V C 2.786 178.956 176.094 0.128 0.000 1.081 196 V CA 2.319 64.683 62.300 0.105 0.000 1.092 196 V CB -1.493 30.450 31.823 0.199 0.000 0.673 196 V HN 0.790 nan 8.190 nan 0.000 0.470 197 S N 0.697 116.468 115.700 0.117 0.000 2.344 197 S HA -0.192 4.278 4.470 0.000 0.000 0.217 197 S C 1.940 176.605 174.600 0.109 0.000 1.033 197 S CA 1.797 60.065 58.200 0.114 0.000 1.017 197 S CB -0.698 62.560 63.200 0.096 0.000 0.941 197 S HN 0.506 nan 8.310 nan 0.000 0.430 198 I N 2.946 123.564 120.570 0.080 0.000 2.099 198 I HA -0.219 3.951 4.170 0.000 0.000 0.239 198 I C 3.163 179.339 176.117 0.098 0.000 1.066 198 I CA 1.336 62.684 61.300 0.081 0.000 1.324 198 I CB -0.997 37.010 38.000 0.011 0.000 1.037 198 I HN 0.465 nan 8.210 nan 0.000 0.401 199 A N 0.330 123.159 122.820 0.015 0.000 2.054 199 A HA -0.308 4.012 4.320 0.000 0.000 0.223 199 A C 2.053 179.698 177.584 0.101 0.000 1.169 199 A CA 1.953 53.958 52.037 -0.053 0.000 0.655 199 A CB -0.609 18.231 19.000 -0.266 0.000 0.812 199 A HN 0.262 nan 8.150 nan 0.000 0.462 200 K N -0.787 119.744 120.400 0.219 0.000 2.589 200 K HA 0.044 4.364 4.320 0.000 0.000 0.192 200 K C 1.294 178.042 176.600 0.246 0.000 1.029 200 K CA 1.061 57.556 56.287 0.347 0.000 1.031 200 K CB -0.071 32.582 32.500 0.255 0.000 0.821 200 K HN 0.630 nan 8.250 nan 0.000 0.502 201 K N -2.401 118.136 120.400 0.227 0.000 2.493 201 K HA 0.130 4.450 4.320 0.000 0.000 0.201 201 K C 0.168 176.851 176.600 0.139 0.000 1.355 201 K CA 0.032 56.416 56.287 0.162 0.000 0.953 201 K CB 0.315 32.893 32.500 0.130 0.000 1.316 201 K HN -0.067 nan 8.250 nan 0.000 0.522 202 Y N 2.384 122.706 120.300 0.037 0.000 2.487 202 Y HA -0.003 4.547 4.550 0.000 0.000 0.339 202 Y C 1.526 177.451 175.900 0.041 0.000 1.191 202 Y CA 0.407 58.518 58.100 0.018 0.000 1.279 202 Y CB -0.756 37.697 38.460 -0.013 0.000 1.122 202 Y HN 0.083 nan 8.280 nan 0.000 0.500 203 T N -0.935 113.733 114.554 0.189 0.000 2.595 203 T HA -0.150 4.200 4.350 0.000 0.000 0.264 203 T C 1.396 176.175 174.700 0.132 0.000 1.058 203 T CA 1.471 63.690 62.100 0.199 0.000 1.166 203 T CB -0.590 68.411 68.868 0.221 0.000 0.863 203 T HN 0.499 nan 8.240 nan 0.000 0.415 204 G N 1.138 109.985 108.800 0.079 0.000 2.444 204 G HA2 0.424 4.384 3.960 0.000 0.000 0.303 204 G HA3 0.424 4.384 3.960 0.000 0.000 0.303 204 G C 0.465 175.388 174.900 0.038 0.000 1.032 204 G CA -0.447 44.684 45.100 0.052 0.000 1.137 204 G HN 0.215 nan 8.290 nan 0.000 0.430 205 R N 1.740 122.269 120.500 0.048 0.000 4.515 205 R HA 0.193 4.533 4.340 0.000 0.000 0.095 205 R C 1.151 177.474 176.300 0.038 0.000 0.665 205 R CA 0.610 56.734 56.100 0.040 0.000 1.345 205 R CB 0.553 30.888 30.300 0.057 0.000 1.556 205 R HN 0.830 nan 8.270 nan 0.000 0.411 206 G N 0.894 109.721 108.800 0.045 0.000 4.541 206 G HA2 0.124 4.084 3.960 0.000 0.000 0.221 206 G HA3 0.124 4.084 3.960 0.000 0.000 0.221 206 G C -0.558 174.367 174.900 0.041 0.000 0.774 206 G CA -0.483 44.640 45.100 0.039 0.000 1.044 206 G HN -0.052 nan 8.290 nan 0.000 0.768 207 L N 2.510 123.763 121.223 0.050 0.000 2.333 207 L HA 0.518 4.858 4.340 0.000 0.000 0.280 207 L C 0.550 177.458 176.870 0.064 0.000 1.004 207 L CA -0.744 54.123 54.840 0.045 0.000 0.820 207 L CB 1.864 43.943 42.059 0.033 0.000 1.247 207 L HN 0.131 nan 8.230 nan 0.000 0.416 208 S N 1.973 117.711 115.700 0.063 0.000 2.549 208 S HA -0.094 4.376 4.470 0.000 0.000 0.278 208 S C 0.785 175.458 174.600 0.122 0.000 1.344 208 S CA -0.143 58.114 58.200 0.096 0.000 1.025 208 S CB 0.462 63.709 63.200 0.078 0.000 0.851 208 S HN 0.537 nan 8.310 nan 0.000 0.530 209 F N 1.192 121.161 119.950 0.032 0.000 2.146 209 F HA -0.024 4.503 4.527 0.000 0.000 0.298 209 F C 1.770 177.595 175.800 0.042 0.000 1.096 209 F CA 1.417 59.439 58.000 0.036 0.000 1.275 209 F CB -0.273 38.744 39.000 0.029 0.000 1.008 209 F HN 0.489 nan 8.300 nan 0.000 0.480 210 L N -0.279 121.023 121.223 0.132 0.000 2.093 210 L HA -0.207 4.133 4.340 0.000 0.000 0.208 210 L C 1.987 178.846 176.870 -0.018 0.000 1.085 210 L CA 1.527 56.397 54.840 0.051 0.000 0.755 210 L CB -0.786 41.336 42.059 0.105 0.000 0.904 210 L HN 0.063 nan 8.230 nan 0.000 0.435 211 D N 0.175 120.575 120.400 0.001 0.000 2.092 211 D HA -0.208 4.432 4.640 0.000 0.000 0.193 211 D C 2.223 178.489 176.300 -0.057 0.000 0.994 211 D CA 1.144 55.138 54.000 -0.011 0.000 0.828 211 D CB -0.167 40.639 40.800 0.010 0.000 0.963 211 D HN 0.078 nan 8.370 nan 0.000 0.450 212 L N 0.277 121.441 121.223 -0.098 0.000 2.013 212 L HA -0.204 4.136 4.340 0.000 0.000 0.212 212 L C 2.192 178.948 176.870 -0.191 0.000 1.073 212 L CA 1.198 55.949 54.840 -0.148 0.000 0.753 212 L CB -0.287 41.653 42.059 -0.199 0.000 0.890 212 L HN 0.127 nan 8.230 nan 0.000 0.432 213 I N -1.476 118.935 120.570 -0.264 0.000 2.099 213 I HA -0.349 3.821 4.170 0.000 0.000 0.239 213 I C 2.601 178.668 176.117 -0.082 0.000 1.066 213 I CA 1.069 62.261 61.300 -0.181 0.000 1.324 213 I CB -0.631 37.293 38.000 -0.127 0.000 1.037 213 I HN 0.311 nan 8.210 nan 0.000 0.401 214 Q N 0.809 120.579 119.800 -0.050 0.000 2.047 214 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 214 Q C 2.113 178.092 176.000 -0.036 0.000 1.005 214 Q CA 1.748 57.536 55.803 -0.026 0.000 0.866 214 Q CB -0.626 28.107 28.738 -0.009 0.000 0.938 214 Q HN 0.532 nan 8.270 nan 0.000 0.414 215 E N -0.636 119.536 120.200 -0.046 0.000 2.418 215 E HA -0.042 4.308 4.350 0.000 0.000 0.197 215 E C 1.834 178.398 176.600 -0.060 0.000 1.026 215 E CA 0.714 57.088 56.400 -0.045 0.000 0.862 215 E CB -0.136 29.536 29.700 -0.046 0.000 0.799 215 E HN 0.482 nan 8.360 nan 0.000 0.518 216 G N 1.512 110.266 108.800 -0.077 0.000 2.403 216 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 216 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 216 G C 1.470 176.343 174.900 -0.045 0.000 1.154 216 G CA 0.124 45.173 45.100 -0.085 0.000 0.784 216 G HN 0.196 nan 8.290 nan 0.000 0.538 217 N N 0.377 119.054 118.700 -0.039 0.000 2.331 217 N HA -0.081 4.659 4.740 0.000 0.000 0.180 217 N C 2.095 177.598 175.510 -0.013 0.000 1.019 217 N CA 0.888 53.920 53.050 -0.030 0.000 0.881 217 N CB -0.201 38.255 38.487 -0.052 0.000 0.972 217 N HN 0.272 nan 8.380 nan 0.000 0.435 218 Q N 0.814 120.605 119.800 -0.015 0.000 2.508 218 Q HA -0.013 4.327 4.340 0.000 0.000 0.214 218 Q C 1.429 177.444 176.000 0.025 0.000 0.979 218 Q CA 1.109 56.911 55.803 -0.002 0.000 0.911 218 Q CB -0.433 28.301 28.738 -0.006 0.000 0.969 218 Q HN 0.394 nan 8.270 nan 0.000 0.504 219 G N -1.134 107.691 108.800 0.041 0.000 2.748 219 G HA2 0.024 3.984 3.960 0.000 0.000 0.204 219 G HA3 0.024 3.984 3.960 0.000 0.000 0.204 219 G C 1.067 176.042 174.900 0.125 0.000 1.095 219 G CA 0.108 45.281 45.100 0.122 0.000 0.775 219 G HN 0.362 nan 8.290 nan 0.000 0.531 220 L N 0.637 121.908 121.223 0.081 0.000 1.988 220 L HA 0.147 4.487 4.340 0.000 0.000 0.207 220 L C 2.624 179.545 176.870 0.085 0.000 1.071 220 L CA 1.232 56.135 54.840 0.106 0.000 0.744 220 L CB -0.173 41.936 42.059 0.084 0.000 0.893 220 L HN 0.132 nan 8.230 nan 0.000 0.433 221 I N -0.406 120.183 120.570 0.032 0.000 2.700 221 I HA -0.280 3.890 4.170 0.000 0.000 0.261 221 I C 2.575 178.668 176.117 -0.040 0.000 1.219 221 I CA 0.882 62.185 61.300 0.004 0.000 1.463 221 I CB -0.439 37.549 38.000 -0.020 0.000 1.092 221 I HN 0.331 nan 8.210 nan 0.000 0.452 222 R N 1.284 121.736 120.500 -0.079 0.000 2.148 222 R HA -0.073 4.267 4.340 0.000 0.000 0.223 222 R C 2.343 178.364 176.300 -0.464 0.000 1.088 222 R CA 1.141 57.104 56.100 -0.228 0.000 0.985 222 R CB -0.046 30.148 30.300 -0.175 0.000 0.880 222 R HN 0.341 nan 8.270 nan 0.000 0.451 223 A N 0.224 122.858 122.820 -0.309 0.000 1.872 223 A HA -0.061 4.259 4.320 0.000 0.000 0.214 223 A C 2.134 179.734 177.584 0.027 0.000 1.187 223 A CA 1.288 53.164 52.037 -0.268 0.000 0.614 223 A CB -0.540 18.487 19.000 0.045 0.000 0.826 223 A HN 0.176 nan 8.150 nan 0.000 0.442 224 V N 0.670 120.675 119.914 0.150 0.000 2.428 224 V HA -0.366 3.754 4.120 0.000 0.000 0.255 224 V C 2.500 178.640 176.094 0.077 0.000 1.080 224 V CA 2.595 64.987 62.300 0.154 0.000 1.083 224 V CB -0.902 30.948 31.823 0.045 0.000 0.665 224 V HN 0.829 nan 8.190 nan 0.000 0.461 225 E N -0.153 120.040 120.200 -0.011 0.000 2.076 225 E HA -0.188 4.162 4.350 0.000 0.000 0.190 225 E C 2.152 178.758 176.600 0.009 0.000 0.979 225 E CA 0.772 57.163 56.400 -0.016 0.000 0.807 225 E CB 0.054 29.721 29.700 -0.055 0.000 0.761 225 E HN 0.434 nan 8.360 nan 0.000 0.454 226 K N 0.290 120.679 120.400 -0.018 0.000 2.228 226 K HA -0.018 4.303 4.320 0.000 0.000 0.202 226 K C 0.690 177.319 176.600 0.048 0.000 1.051 226 K CA 0.033 56.359 56.287 0.065 0.000 0.960 226 K CB -0.564 32.021 32.500 0.142 0.000 0.743 226 K HN 0.097 nan 8.250 nan 0.000 0.458 227 F N 2.817 122.672 119.950 -0.158 0.000 2.628 227 F HA -0.133 4.394 4.527 0.000 0.000 0.362 227 F C 0.254 175.985 175.800 -0.116 0.000 1.148 227 F CA 0.558 58.380 58.000 -0.295 0.000 1.352 227 F CB 0.480 39.444 39.000 -0.061 0.000 1.081 227 F HN 0.002 nan 8.300 nan 0.000 0.605 228 E N 6.091 125.589 120.200 -1.171 0.000 3.037 228 E HA -0.006 4.344 4.350 0.000 0.000 0.220 228 E C 0.023 176.103 176.600 -0.868 0.000 1.142 228 E CA -0.315 55.657 56.400 -0.714 0.000 0.888 228 E CB 0.159 29.553 29.700 -0.511 0.000 1.329 228 E HN 0.765 nan 8.360 nan 0.000 0.409 229 Y N 2.537 122.572 120.300 -0.442 0.000 2.219 229 Y HA -0.329 4.222 4.550 0.000 0.000 0.283 229 Y C 1.467 177.245 175.900 -0.204 0.000 1.191 229 Y CA 1.638 59.707 58.100 -0.053 0.000 1.199 229 Y CB -0.156 38.397 38.460 0.155 0.000 0.972 229 Y HN 0.113 nan 8.280 nan 0.000 0.527 230 K N 0.564 120.535 120.400 -0.714 0.000 2.147 230 K HA -0.073 4.248 4.320 0.000 0.000 0.205 230 K C 0.412 176.685 176.600 -0.544 0.000 1.049 230 K CA 1.088 56.930 56.287 -0.741 0.000 0.936 230 K CB -0.110 32.145 32.500 -0.408 0.000 0.722 230 K HN 0.314 nan 8.250 nan 0.000 0.446 231 R N 1.149 121.273 120.500 -0.627 0.000 2.220 231 R HA 0.107 4.447 4.340 0.000 0.000 0.340 231 R C 0.630 176.464 176.300 -0.776 0.000 1.076 231 R CA -0.297 55.394 56.100 -0.680 0.000 0.920 231 R CB 0.775 30.552 30.300 -0.873 0.000 1.062 231 R HN -0.077 nan 8.270 nan 0.000 0.469 232 R N 2.756 123.027 120.500 -0.382 0.000 2.332 232 R HA -0.141 4.199 4.340 0.000 0.000 0.239 232 R C -0.084 176.220 176.300 0.006 0.000 1.160 232 R CA 0.842 56.841 56.100 -0.170 0.000 1.020 232 R CB -0.574 29.685 30.300 -0.068 0.000 0.859 232 R HN 0.454 nan 8.270 nan 0.000 0.478 233 F N 0.848 120.861 119.950 0.106 0.000 2.578 233 F HA 0.178 4.705 4.527 0.000 0.000 0.381 233 F C 0.640 176.656 175.800 0.359 0.000 1.069 233 F CA -1.872 56.241 58.000 0.189 0.000 1.231 233 F CB -0.136 38.965 39.000 0.169 0.000 1.086 233 F HN -0.142 nan 8.300 nan 0.000 0.564 234 K N 3.555 124.255 120.400 0.499 0.000 2.505 234 K HA -0.094 4.226 4.320 0.000 0.000 0.272 234 K C 0.188 177.053 176.600 0.442 0.000 0.963 234 K CA 0.425 56.950 56.287 0.397 0.000 0.932 234 K CB 0.065 32.719 32.500 0.257 0.000 0.924 234 K HN 0.696 nan 8.250 nan 0.000 0.520 235 F N 1.727 121.689 119.950 0.019 0.000 2.123 235 F HA -0.046 4.481 4.527 0.000 0.000 0.289 235 F C 2.012 177.844 175.800 0.053 0.000 1.099 235 F CA 1.769 59.634 58.000 -0.224 0.000 1.234 235 F CB -0.482 38.233 39.000 -0.475 0.000 1.034 235 F HN 0.745 nan 8.300 nan 0.000 0.479 236 S N -0.006 115.842 115.700 0.246 0.000 2.406 236 S HA -0.348 4.122 4.470 0.000 0.000 0.242 236 S C 1.896 176.539 174.600 0.072 0.000 1.079 236 S CA 2.394 60.698 58.200 0.174 0.000 1.133 236 S CB -1.284 62.015 63.200 0.164 0.000 1.005 236 S HN 0.524 nan 8.310 nan 0.000 0.443 237 T N 0.049 114.663 114.554 0.099 0.000 2.915 237 T HA -0.064 4.286 4.350 0.000 0.000 0.269 237 T C 1.450 176.192 174.700 0.071 0.000 1.071 237 T CA 1.172 63.322 62.100 0.083 0.000 1.132 237 T CB -0.328 68.594 68.868 0.092 0.000 0.878 237 T HN 0.531 nan 8.240 nan 0.000 0.479 238 Y N 1.476 121.748 120.300 -0.047 0.000 2.337 238 Y HA 0.167 4.717 4.550 0.000 0.000 0.293 238 Y C 2.455 178.388 175.900 0.055 0.000 1.123 238 Y CA 0.695 58.800 58.100 0.009 0.000 1.201 238 Y CB -0.282 38.265 38.460 0.145 0.000 1.011 238 Y HN 0.184 nan 8.280 nan 0.000 0.545 239 A N -0.785 122.024 122.820 -0.018 0.000 1.968 239 A HA -0.120 4.200 4.320 0.000 0.000 0.217 239 A C 2.135 179.805 177.584 0.143 0.000 1.169 239 A CA 1.848 53.918 52.037 0.055 0.000 0.638 239 A CB -1.192 17.770 19.000 -0.064 0.000 0.812 239 A HN 0.473 nan 8.150 nan 0.000 0.446 240 T N -1.014 113.591 114.554 0.084 0.000 2.597 240 T HA -0.292 4.058 4.350 0.000 0.000 0.267 240 T C 1.429 176.163 174.700 0.057 0.000 1.053 240 T CA 1.892 64.031 62.100 0.065 0.000 1.165 240 T CB -0.495 68.406 68.868 0.056 0.000 0.863 240 T HN 0.755 nan 8.240 nan 0.000 0.427 241 W N 0.470 121.677 121.300 -0.155 0.000 2.311 241 W HA -0.203 4.458 4.660 0.000 0.000 0.326 241 W C 1.967 178.326 176.519 -0.266 0.000 1.239 241 W CA 1.222 58.402 57.345 -0.275 0.000 1.258 241 W CB -0.896 28.276 29.460 -0.480 0.000 1.165 241 W HN 0.300 nan 8.180 nan 0.000 0.466 242 W N 0.399 121.727 121.300 0.046 0.000 2.298 242 W HA -0.308 4.352 4.660 0.000 0.000 0.328 242 W C 2.557 178.933 176.519 -0.238 0.000 1.259 242 W CA 2.330 59.603 57.345 -0.120 0.000 1.251 242 W CB -1.329 28.195 29.460 0.107 0.000 1.161 242 W HN -0.123 nan 8.180 nan 0.000 0.466 243 I N -0.089 120.546 120.570 0.108 0.000 2.074 243 I HA -0.450 3.720 4.170 0.000 0.000 0.238 243 I C 2.577 178.575 176.117 -0.198 0.000 1.037 243 I CA 1.822 63.106 61.300 -0.026 0.000 1.301 243 I CB -0.820 37.174 38.000 -0.010 0.000 1.016 243 I HN 0.059 nan 8.210 nan 0.000 0.400 244 R N -0.003 120.334 120.500 -0.271 0.000 2.127 244 R HA -0.229 4.111 4.340 0.000 0.000 0.238 244 R C 2.297 178.320 176.300 -0.461 0.000 1.134 244 R CA 1.360 57.208 56.100 -0.420 0.000 0.975 244 R CB -0.259 29.854 30.300 -0.312 0.000 0.865 244 R HN 0.403 nan 8.270 nan 0.000 0.447 245 Q N 0.061 119.540 119.800 -0.535 0.000 2.046 245 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 245 Q C 2.018 177.826 176.000 -0.319 0.000 0.975 245 Q CA 1.883 57.347 55.803 -0.565 0.000 0.836 245 Q CB -0.396 27.796 28.738 -0.909 0.000 0.896 245 Q HN 0.339 nan 8.270 nan 0.000 0.428 246 A N 0.685 123.372 122.820 -0.222 0.000 1.842 246 A HA -0.239 4.081 4.320 0.000 0.000 0.217 246 A C 2.079 179.568 177.584 -0.158 0.000 1.206 246 A CA 1.918 53.879 52.037 -0.127 0.000 0.630 246 A CB -1.149 17.810 19.000 -0.069 0.000 0.839 246 A HN 0.403 nan 8.150 nan 0.000 0.447 247 I N 0.213 120.647 120.570 -0.228 0.000 2.181 247 I HA -0.377 3.793 4.170 0.000 0.000 0.247 247 I C 2.229 178.240 176.117 -0.176 0.000 1.081 247 I CA 1.644 62.797 61.300 -0.246 0.000 1.340 247 I CB -0.749 36.970 38.000 -0.468 0.000 1.036 247 I HN 0.386 nan 8.210 nan 0.000 0.417 248 N N 0.874 119.453 118.700 -0.202 0.000 2.084 248 N HA -0.203 4.537 4.740 0.000 0.000 0.190 248 N C 1.975 177.457 175.510 -0.047 0.000 1.030 248 N CA 1.404 54.412 53.050 -0.070 0.000 0.849 248 N CB -0.392 38.046 38.487 -0.082 0.000 1.012 248 N HN 0.412 nan 8.380 nan 0.000 0.423 249 R N 1.080 121.535 120.500 -0.075 0.000 2.096 249 R HA 0.004 4.344 4.340 0.000 0.000 0.235 249 R C 1.999 178.284 176.300 -0.025 0.000 1.127 249 R CA 1.394 57.468 56.100 -0.043 0.000 0.968 249 R CB -0.228 30.045 30.300 -0.044 0.000 0.861 249 R HN 0.138 nan 8.270 nan 0.000 0.440 250 A N 0.574 123.373 122.820 -0.036 0.000 2.070 250 A HA -0.090 4.230 4.320 0.000 0.000 0.220 250 A C 2.065 179.647 177.584 -0.004 0.000 1.159 250 A CA 1.183 53.206 52.037 -0.022 0.000 0.656 250 A CB -0.379 18.598 19.000 -0.038 0.000 0.800 250 A HN 0.423 nan 8.150 nan 0.000 0.453 251 I N -1.015 119.559 120.570 0.006 0.000 2.480 251 I HA -0.114 4.056 4.170 0.000 0.000 0.251 251 I C 2.699 178.830 176.117 0.023 0.000 1.124 251 I CA 0.842 62.160 61.300 0.030 0.000 1.444 251 I CB -0.082 37.960 38.000 0.069 0.000 1.098 251 I HN 0.325 nan 8.210 nan 0.000 0.428 252 A N -0.089 122.740 122.820 0.015 0.000 2.167 252 A HA -0.120 4.200 4.320 0.000 0.000 0.214 252 A C 1.605 179.195 177.584 0.011 0.000 1.151 252 A CA 1.362 53.407 52.037 0.014 0.000 0.735 252 A CB -0.270 18.737 19.000 0.011 0.000 0.802 252 A HN 0.295 nan 8.150 nan 0.000 0.467 253 D N -0.721 119.684 120.400 0.008 0.000 2.735 253 D HA 0.007 4.648 4.640 0.000 0.000 0.267 253 D C 1.947 178.252 176.300 0.009 0.000 1.081 253 D CA 0.976 54.980 54.000 0.008 0.000 0.980 253 D CB -0.445 40.358 40.800 0.005 0.000 1.129 253 D HN 0.488 nan 8.370 nan 0.000 0.459 254 Q N 0.389 120.195 119.800 0.009 0.000 2.425 254 Q HA 0.277 4.618 4.340 0.000 0.000 0.204 254 Q C 1.703 177.712 176.000 0.015 0.000 0.933 254 Q CA 0.424 56.234 55.803 0.011 0.000 0.939 254 Q CB 0.386 29.129 28.738 0.009 0.000 1.044 254 Q HN 0.118 nan 8.270 nan 0.000 0.513 255 A N 1.114 123.944 122.820 0.017 0.000 2.067 255 A HA -0.063 4.258 4.320 0.000 0.000 0.219 255 A C 0.833 178.428 177.584 0.018 0.000 1.158 255 A CA 0.799 52.848 52.037 0.021 0.000 0.661 255 A CB 0.094 19.109 19.000 0.024 0.000 0.801 255 A HN 0.139 nan 8.150 nan 0.000 0.452 256 R N -3.088 117.421 120.500 0.015 0.000 2.939 256 R HA 0.549 4.889 4.340 0.000 0.000 0.254 256 R C 0.663 176.970 176.300 0.011 0.000 1.123 256 R CA -0.076 56.032 56.100 0.013 0.000 1.020 256 R CB 0.597 30.904 30.300 0.012 0.000 1.206 256 R HN 0.011 nan 8.270 nan 0.000 0.491 257 T N 0.159 114.720 114.554 0.011 0.000 2.937 257 T HA 0.229 4.579 4.350 0.000 0.000 0.260 257 T C 0.720 175.424 174.700 0.007 0.000 1.051 257 T CA 0.776 62.882 62.100 0.009 0.000 1.141 257 T CB 0.114 68.987 68.868 0.008 0.000 0.879 257 T HN 0.245 nan 8.240 nan 0.000 0.459 258 I N 1.985 122.559 120.570 0.007 0.000 2.354 258 I HA 0.419 4.589 4.170 0.000 0.000 0.292 258 I C -0.082 176.038 176.117 0.005 0.000 0.989 258 I CA -1.070 60.233 61.300 0.005 0.000 1.188 258 I CB 1.685 39.688 38.000 0.005 0.000 1.342 258 I HN -0.096 nan 8.210 nan 0.000 0.457 259 R N 6.414 126.917 120.500 0.005 0.000 2.340 259 R HA 0.549 4.889 4.340 0.000 0.000 0.300 259 R C -1.151 175.151 176.300 0.003 0.000 1.069 259 R CA 0.087 56.190 56.100 0.005 0.000 0.984 259 R CB 0.617 30.921 30.300 0.007 0.000 1.003 259 R HN 0.648 nan 8.270 nan 0.000 0.459 260 I N 5.213 125.785 120.570 0.003 0.000 2.785 260 I HA 0.576 4.746 4.170 0.000 0.000 0.302 260 I C -2.314 173.806 176.117 0.004 0.000 1.069 260 I CA -2.788 58.511 61.300 -0.003 0.000 1.045 260 I CB 2.497 40.491 38.000 -0.011 0.000 1.236 260 I HN 0.639 nan 8.210 nan 0.000 0.429 261 P HA 0.171 nan 4.420 nan 0.000 0.274 261 P C 0.676 177.996 177.300 0.034 0.000 1.237 261 P CA -0.522 62.596 63.100 0.031 0.000 0.793 261 P CB 0.876 32.612 31.700 0.060 0.000 0.977 262 V N 0.404 120.350 119.914 0.053 0.000 2.392 262 V HA -0.302 3.818 4.120 0.000 0.000 0.249 262 V C 2.210 178.358 176.094 0.090 0.000 1.059 262 V CA 2.071 64.404 62.300 0.055 0.000 1.051 262 V CB -1.607 30.246 31.823 0.051 0.000 0.658 262 V HN 0.763 nan 8.190 nan 0.000 0.455 263 H N -0.055 119.024 119.070 0.015 0.000 2.319 263 H HA -0.201 4.355 4.556 0.000 0.000 0.299 263 H C 2.246 177.593 175.328 0.031 0.000 1.092 263 H CA 2.039 58.099 56.048 0.021 0.000 1.302 263 H CB 0.096 29.865 29.762 0.011 0.000 1.373 263 H HN 0.279 nan 8.280 nan 0.000 0.497 264 M N 0.498 119.953 119.600 -0.242 0.000 2.288 264 M HA -0.070 4.410 4.480 0.000 0.000 0.266 264 M C 2.576 178.821 176.300 -0.091 0.000 1.072 264 M CA 0.350 55.488 55.300 -0.271 0.000 1.132 264 M CB -0.836 31.651 32.600 -0.188 0.000 1.386 264 M HN 0.167 nan 8.290 nan 0.000 0.432 265 V N 1.364 121.258 119.914 -0.033 0.000 2.231 265 V HA -0.292 3.828 4.120 0.000 0.000 0.248 265 V C 2.353 178.454 176.094 0.012 0.000 1.054 265 V CA 2.100 64.399 62.300 -0.002 0.000 1.015 265 V CB -0.806 31.025 31.823 0.014 0.000 0.638 265 V HN 0.483 nan 8.190 nan 0.000 0.444 266 E N -0.197 120.020 120.200 0.029 0.000 2.038 266 E HA -0.217 4.133 4.350 0.000 0.000 0.195 266 E C 2.169 178.803 176.600 0.057 0.000 1.000 266 E CA 1.791 58.219 56.400 0.046 0.000 0.803 266 E CB -0.519 29.226 29.700 0.076 0.000 0.750 266 E HN 0.528 nan 8.360 nan 0.000 0.448 267 T N 1.229 115.822 114.554 0.065 0.000 2.896 267 T HA -0.157 4.193 4.350 0.000 0.000 0.270 267 T C 1.735 176.516 174.700 0.134 0.000 1.104 267 T CA 0.846 63.028 62.100 0.137 0.000 1.115 267 T CB -0.110 68.775 68.868 0.028 0.000 0.843 267 T HN 0.154 nan 8.240 nan 0.000 0.523 268 I N 0.234 120.837 120.570 0.056 0.000 2.731 268 I HA -0.036 4.134 4.170 0.000 0.000 0.260 268 I C 2.386 178.516 176.117 0.021 0.000 1.138 268 I CA 0.404 61.730 61.300 0.043 0.000 1.461 268 I CB -0.068 37.943 38.000 0.019 0.000 1.128 268 I HN 0.145 nan 8.210 nan 0.000 0.438 269 N N 1.442 120.150 118.700 0.012 0.000 2.058 269 N HA -0.171 4.569 4.740 0.000 0.000 0.191 269 N C 1.739 177.234 175.510 -0.025 0.000 1.037 269 N CA 1.382 54.429 53.050 -0.005 0.000 0.848 269 N CB -0.122 38.363 38.487 -0.004 0.000 1.021 269 N HN 0.279 nan 8.380 nan 0.000 0.422 270 K N 0.875 121.256 120.400 -0.031 0.000 2.044 270 K HA -0.100 4.220 4.320 0.000 0.000 0.210 270 K C 1.886 178.407 176.600 -0.133 0.000 1.049 270 K CA 0.657 56.894 56.287 -0.084 0.000 0.927 270 K CB -0.253 32.186 32.500 -0.103 0.000 0.713 270 K HN 0.119 nan 8.250 nan 0.000 0.443 271 L N 0.786 121.936 121.223 -0.123 0.000 2.353 271 L HA -0.120 4.220 4.340 0.000 0.000 0.220 271 L C 2.002 178.836 176.870 -0.060 0.000 1.133 271 L CA 1.616 56.378 54.840 -0.131 0.000 0.798 271 L CB -0.411 41.647 42.059 -0.002 0.000 0.922 271 L HN 0.133 nan 8.230 nan 0.000 0.445 272 S N -1.229 114.448 115.700 -0.038 0.000 2.497 272 S HA 0.013 4.484 4.470 0.000 0.000 0.218 272 S C 1.936 176.516 174.600 -0.032 0.000 1.023 272 S CA -0.119 58.069 58.200 -0.020 0.000 0.913 272 S CB 0.173 63.368 63.200 -0.007 0.000 0.800 272 S HN 0.403 nan 8.310 nan 0.000 0.505 273 R N 0.272 120.744 120.500 -0.048 0.000 2.153 273 R HA 0.036 4.376 4.340 0.000 0.000 0.218 273 R C 1.715 177.980 176.300 -0.058 0.000 1.072 273 R CA 1.594 57.665 56.100 -0.049 0.000 0.990 273 R CB -0.213 30.056 30.300 -0.052 0.000 0.889 273 R HN 0.319 nan 8.270 nan 0.000 0.452 274 T N 0.023 114.529 114.554 -0.079 0.000 2.978 274 T HA 0.036 4.387 4.350 0.000 0.000 0.262 274 T C 1.694 176.361 174.700 -0.055 0.000 1.063 274 T CA 0.886 62.936 62.100 -0.083 0.000 1.140 274 T CB 0.029 68.819 68.868 -0.131 0.000 0.886 274 T HN 0.324 nan 8.240 nan 0.000 0.470 275 A N 2.459 125.254 122.820 -0.042 0.000 2.024 275 A HA -0.179 4.141 4.320 0.000 0.000 0.220 275 A C 2.340 179.912 177.584 -0.020 0.000 1.164 275 A CA 1.143 53.168 52.037 -0.019 0.000 0.643 275 A CB -0.342 18.657 19.000 -0.002 0.000 0.806 275 A HN 0.277 nan 8.150 nan 0.000 0.451 276 R N -0.061 120.424 120.500 -0.025 0.000 2.088 276 R HA -0.177 4.163 4.340 0.000 0.000 0.232 276 R C 2.081 178.367 176.300 -0.023 0.000 1.136 276 R CA 1.846 57.932 56.100 -0.023 0.000 0.926 276 R CB -1.201 29.084 30.300 -0.025 0.000 0.837 276 R HN 0.763 nan 8.270 nan 0.000 0.429 277 Q N 0.674 120.457 119.800 -0.028 0.000 2.368 277 Q HA -0.042 4.298 4.340 0.000 0.000 0.210 277 Q C 2.180 178.166 176.000 -0.024 0.000 0.982 277 Q CA 0.794 56.581 55.803 -0.027 0.000 0.884 277 Q CB -0.131 28.588 28.738 -0.031 0.000 0.933 277 Q HN 0.355 nan 8.270 nan 0.000 0.460 278 L N -0.146 121.063 121.223 -0.024 0.000 2.209 278 L HA -0.132 4.208 4.340 0.000 0.000 0.207 278 L C 2.460 179.320 176.870 -0.016 0.000 1.094 278 L CA 0.732 55.561 54.840 -0.019 0.000 0.790 278 L CB -0.171 41.877 42.059 -0.017 0.000 0.932 278 L HN 0.199 nan 8.230 nan 0.000 0.447 279 Q N 0.491 120.281 119.800 -0.015 0.000 2.230 279 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 279 Q C 2.110 178.102 176.000 -0.014 0.000 0.963 279 Q CA 1.430 57.225 55.803 -0.014 0.000 0.866 279 Q CB -0.256 28.475 28.738 -0.012 0.000 0.931 279 Q HN 0.377 nan 8.270 nan 0.000 0.452 280 Q N -0.486 119.305 119.800 -0.015 0.000 2.133 280 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 280 Q C 0.999 176.990 176.000 -0.013 0.000 0.991 280 Q CA 2.088 57.883 55.803 -0.014 0.000 0.867 280 Q CB 0.104 28.833 28.738 -0.016 0.000 0.911 280 Q HN 0.470 nan 8.270 nan 0.000 0.417 281 E N -0.671 119.521 120.200 -0.014 0.000 3.018 281 E HA 0.051 4.401 4.350 0.000 0.000 0.293 281 E C 1.814 178.407 176.600 -0.013 0.000 0.886 281 E CA 0.016 56.408 56.400 -0.013 0.000 1.132 281 E CB -0.678 29.015 29.700 -0.013 0.000 2.610 281 E HN 0.150 nan 8.360 nan 0.000 0.572 282 L N 0.143 121.358 121.223 -0.013 0.000 2.244 282 L HA -0.384 3.956 4.340 0.000 0.000 0.239 282 L C 1.739 178.601 176.870 -0.014 0.000 1.131 282 L CA 3.093 57.925 54.840 -0.013 0.000 0.854 282 L CB -1.463 40.587 42.059 -0.015 0.000 0.951 282 L HN 0.800 nan 8.230 nan 0.000 0.449 283 G N -1.923 106.868 108.800 -0.015 0.000 2.307 283 G HA2 -0.254 3.706 3.960 0.000 0.000 0.210 283 G HA3 -0.254 3.706 3.960 0.000 0.000 0.210 283 G C 0.556 175.445 174.900 -0.018 0.000 1.005 283 G CA 0.186 45.278 45.100 -0.015 0.000 0.634 283 G HN 0.426 nan 8.290 nan 0.000 0.496 284 R N 2.090 122.578 120.500 -0.021 0.000 2.234 284 R HA 0.404 4.744 4.340 0.000 0.000 0.324 284 R C 0.195 176.477 176.300 -0.030 0.000 1.054 284 R CA -0.196 55.887 56.100 -0.027 0.000 0.912 284 R CB 0.499 30.781 30.300 -0.030 0.000 1.030 284 R HN 0.653 nan 8.270 nan 0.000 0.455 285 E N 4.487 124.667 120.200 -0.034 0.000 2.271 285 E HA 0.071 4.421 4.350 0.000 0.000 0.255 285 E C -2.008 174.560 176.600 -0.053 0.000 1.177 285 E CA -1.661 54.719 56.400 -0.034 0.000 0.946 285 E CB -0.415 29.265 29.700 -0.033 0.000 1.009 285 E HN 0.235 nan 8.360 nan 0.000 0.451 286 P HA -0.218 nan 4.420 nan 0.000 0.269 286 P C -0.127 177.119 177.300 -0.090 0.000 1.153 286 P CA 0.713 63.789 63.100 -0.040 0.000 0.754 286 P CB 0.420 32.115 31.700 -0.007 0.000 0.758 287 T N 1.674 116.177 114.554 -0.085 0.000 2.874 287 T HA 0.169 4.519 4.350 0.000 0.000 0.281 287 T C 0.598 175.270 174.700 -0.048 0.000 0.994 287 T CA -0.332 61.675 62.100 -0.155 0.000 1.015 287 T CB 0.140 68.958 68.868 -0.083 0.000 1.028 287 T HN 0.172 nan 8.240 nan 0.000 0.523 288 Y N 1.290 121.604 120.300 0.024 0.000 2.751 288 Y HA 0.069 4.619 4.550 0.000 0.000 0.310 288 Y C 2.003 177.929 175.900 0.043 0.000 1.176 288 Y CA 0.133 58.256 58.100 0.038 0.000 1.360 288 Y CB -0.657 37.830 38.460 0.043 0.000 0.999 288 Y HN 0.628 nan 8.280 nan 0.000 0.532 289 E N -0.242 120.046 120.200 0.148 0.000 2.079 289 E HA -0.042 4.308 4.350 0.000 0.000 0.191 289 E C 1.958 178.604 176.600 0.077 0.000 0.961 289 E CA 0.734 57.195 56.400 0.101 0.000 0.823 289 E CB -0.055 29.682 29.700 0.061 0.000 0.789 289 E HN 0.232 nan 8.360 nan 0.000 0.459 290 E N 0.910 121.140 120.200 0.051 0.000 2.031 290 E HA -0.129 4.222 4.350 0.000 0.000 0.193 290 E C 2.068 178.685 176.600 0.029 0.000 0.994 290 E CA 0.886 57.303 56.400 0.029 0.000 0.800 290 E CB -0.263 29.444 29.700 0.010 0.000 0.752 290 E HN 0.251 nan 8.360 nan 0.000 0.447 291 I N -0.071 120.528 120.570 0.049 0.000 2.335 291 I HA -0.300 3.871 4.170 0.000 0.000 0.251 291 I C 1.936 178.060 176.117 0.011 0.000 1.129 291 I CA 1.396 62.714 61.300 0.029 0.000 1.402 291 I CB -0.036 38.014 38.000 0.082 0.000 1.069 291 I HN 0.131 nan 8.210 nan 0.000 0.424 292 A N 0.484 123.352 122.820 0.081 0.000 1.898 292 A HA -0.208 4.112 4.320 0.000 0.000 0.216 292 A C 2.097 179.721 177.584 0.067 0.000 1.181 292 A CA 1.680 53.789 52.037 0.121 0.000 0.620 292 A CB -0.594 18.510 19.000 0.174 0.000 0.819 292 A HN 0.579 nan 8.150 nan 0.000 0.442 293 E N -0.141 120.085 120.200 0.044 0.000 2.001 293 E HA -0.126 4.224 4.350 0.000 0.000 0.195 293 E C 2.404 178.990 176.600 -0.023 0.000 1.002 293 E CA 1.002 57.416 56.400 0.024 0.000 0.819 293 E CB -0.418 29.293 29.700 0.019 0.000 0.769 293 E HN 0.548 nan 8.360 nan 0.000 0.454 294 A N 1.675 124.469 122.820 -0.044 0.000 1.929 294 A HA -0.318 4.002 4.320 0.000 0.000 0.221 294 A C 2.201 179.699 177.584 -0.144 0.000 1.211 294 A CA 2.107 54.098 52.037 -0.078 0.000 0.657 294 A CB -0.656 18.298 19.000 -0.076 0.000 0.827 294 A HN 0.227 nan 8.150 nan 0.000 0.462 295 M N -1.623 117.830 119.600 -0.246 0.000 2.082 295 M HA 0.020 4.501 4.480 0.000 0.000 0.258 295 M C 1.339 177.422 176.300 -0.362 0.000 1.071 295 M CA 2.233 57.252 55.300 -0.468 0.000 1.103 295 M CB -1.343 30.667 32.600 -0.983 0.000 1.307 295 M HN 0.708 nan 8.290 nan 0.000 0.409 296 G N -2.634 106.038 108.800 -0.213 0.000 2.373 296 G HA2 0.111 4.071 3.960 0.000 0.000 0.250 296 G HA3 0.111 4.071 3.960 0.000 0.000 0.250 296 G C -2.603 172.403 174.900 0.177 0.000 1.304 296 G CA -0.475 44.616 45.100 -0.016 0.000 0.948 296 G HN 0.118 nan 8.290 nan 0.000 0.474 297 P HA -0.030 nan 4.420 nan 0.000 0.224 297 P C 1.722 179.164 177.300 0.238 0.000 0.980 297 P CA 1.893 65.113 63.100 0.201 0.000 1.028 297 P CB -0.334 31.468 31.700 0.169 0.000 0.617 298 G N -1.626 107.279 108.800 0.176 0.000 3.286 298 G HA2 -0.046 3.914 3.960 0.000 0.000 0.213 298 G HA3 -0.046 3.914 3.960 0.000 0.000 0.213 298 G C -0.788 174.068 174.900 -0.074 0.000 1.274 298 G CA -0.214 44.903 45.100 0.027 0.000 1.218 298 G HN 0.223 nan 8.290 nan 0.000 0.504 299 W N 0.482 121.787 121.300 0.009 0.000 2.288 299 W HA 0.443 5.103 4.660 0.000 0.000 0.325 299 W C -0.231 176.292 176.519 0.006 0.000 1.019 299 W CA -1.302 56.046 57.345 0.005 0.000 1.403 299 W CB 0.813 30.277 29.460 0.006 0.000 1.226 299 W HN 0.086 nan 8.180 nan 0.000 0.391 300 D N 1.475 121.947 120.400 0.119 0.000 2.163 300 D HA 0.457 5.098 4.640 0.000 0.000 0.248 300 D C 1.338 177.692 176.300 0.091 0.000 1.035 300 D CA -0.216 53.835 54.000 0.085 0.000 0.872 300 D CB 1.969 42.782 40.800 0.021 0.000 1.183 300 D HN 0.317 nan 8.370 nan 0.000 0.445 301 A N 4.160 127.040 122.820 0.100 0.000 2.042 301 A HA -0.266 4.054 4.320 0.000 0.000 0.222 301 A C 1.959 179.572 177.584 0.047 0.000 1.167 301 A CA 1.966 54.072 52.037 0.114 0.000 0.649 301 A CB -0.739 18.341 19.000 0.132 0.000 0.809 301 A HN 0.718 nan 8.150 nan 0.000 0.457 302 K N -0.282 120.129 120.400 0.019 0.000 2.026 302 K HA -0.221 4.099 4.320 0.000 0.000 0.208 302 K C 2.308 178.864 176.600 -0.073 0.000 1.048 302 K CA 1.595 57.869 56.287 -0.022 0.000 0.929 302 K CB -0.307 32.180 32.500 -0.022 0.000 0.713 302 K HN 0.473 nan 8.250 nan 0.000 0.439 303 R N 0.578 121.035 120.500 -0.072 0.000 2.082 303 R HA -0.144 4.196 4.340 0.000 0.000 0.234 303 R C 2.230 178.470 176.300 -0.100 0.000 1.136 303 R CA 2.077 58.107 56.100 -0.117 0.000 0.935 303 R CB -0.486 29.696 30.300 -0.197 0.000 0.842 303 R HN 0.117 nan 8.270 nan 0.000 0.430 304 V N 1.371 121.268 119.914 -0.028 0.000 2.282 304 V HA -0.282 3.839 4.120 0.000 0.000 0.249 304 V C 2.382 178.220 176.094 -0.427 0.000 1.057 304 V CA 2.367 64.617 62.300 -0.083 0.000 1.032 304 V CB -0.722 31.102 31.823 0.001 0.000 0.645 304 V HN 0.526 nan 8.190 nan 0.000 0.447 305 E N -0.341 119.436 120.200 -0.705 0.000 2.204 305 E HA -0.260 4.091 4.350 0.000 0.000 0.195 305 E C 2.263 178.663 176.600 -0.334 0.000 0.990 305 E CA 1.276 57.158 56.400 -0.862 0.000 0.821 305 E CB 0.024 29.384 29.700 -0.567 0.000 0.750 305 E HN 0.752 nan 8.360 nan 0.000 0.477 306 E N -0.601 119.468 120.200 -0.218 0.000 2.170 306 E HA -0.068 4.282 4.350 0.000 0.000 0.191 306 E C 1.403 177.942 176.600 -0.102 0.000 0.981 306 E CA 1.105 57.429 56.400 -0.126 0.000 0.830 306 E CB 0.254 29.890 29.700 -0.106 0.000 0.775 306 E HN 0.145 nan 8.360 nan 0.000 0.470 307 T N 0.974 115.468 114.554 -0.100 0.000 3.055 307 T HA 0.055 4.406 4.350 0.000 0.000 0.265 307 T C 1.704 176.387 174.700 -0.028 0.000 1.111 307 T CA 0.374 62.446 62.100 -0.048 0.000 1.118 307 T CB 0.136 69.017 68.868 0.021 0.000 0.909 307 T HN 0.127 nan 8.240 nan 0.000 0.501 308 L N 0.024 121.213 121.223 -0.056 0.000 2.354 308 L HA 0.194 4.534 4.340 0.000 0.000 0.212 308 L C 2.449 179.316 176.870 -0.006 0.000 1.091 308 L CA 0.619 55.449 54.840 -0.017 0.000 0.828 308 L CB -0.226 41.831 42.059 -0.005 0.000 0.973 308 L HN 0.079 nan 8.230 nan 0.000 0.461 309 K N 0.640 121.026 120.400 -0.023 0.000 2.152 309 K HA -0.138 4.182 4.320 0.000 0.000 0.206 309 K C 1.912 178.512 176.600 -0.000 0.000 1.048 309 K CA 1.363 57.648 56.287 -0.003 0.000 0.933 309 K CB -0.127 32.366 32.500 -0.012 0.000 0.721 309 K HN 0.304 nan 8.250 nan 0.000 0.447 310 I N 0.312 120.876 120.570 -0.011 0.000 2.876 310 I HA -0.125 4.045 4.170 0.000 0.000 0.264 310 I C 2.322 178.438 176.117 -0.001 0.000 1.204 310 I CA 0.248 61.542 61.300 -0.009 0.000 1.485 310 I CB -0.182 37.806 38.000 -0.021 0.000 1.103 310 I HN 0.089 nan 8.210 nan 0.000 0.446 311 A N 1.097 123.919 122.820 0.003 0.000 1.835 311 A HA -0.163 4.157 4.320 0.000 0.000 0.215 311 A C 1.195 178.787 177.584 0.014 0.000 1.199 311 A CA 0.664 52.707 52.037 0.010 0.000 0.615 311 A CB -0.929 18.081 19.000 0.017 0.000 0.838 311 A HN 0.537 nan 8.150 nan 0.000 0.444 312 Q N 0.808 120.620 119.800 0.019 0.000 2.348 312 Q HA 0.049 4.389 4.340 0.000 0.000 0.331 312 Q C -0.430 175.581 176.000 0.020 0.000 1.099 312 Q CA 0.246 56.062 55.803 0.022 0.000 1.021 312 Q CB 0.316 29.071 28.738 0.028 0.000 1.166 312 Q HN 0.506 nan 8.270 nan 0.000 0.393 313 E N 3.269 123.481 120.200 0.020 0.000 2.331 313 E HA 0.164 4.514 4.350 0.000 0.000 0.272 313 E C -1.811 174.804 176.600 0.024 0.000 1.036 313 E CA -1.828 54.584 56.400 0.020 0.000 0.864 313 E CB 0.692 30.404 29.700 0.019 0.000 1.035 313 E HN 0.513 nan 8.360 nan 0.000 0.408 314 P HA -0.056 nan 4.420 nan 0.000 0.266 314 P C -0.532 176.791 177.300 0.037 0.000 1.186 314 P CA 0.081 63.198 63.100 0.028 0.000 0.767 314 P CB 0.494 32.205 31.700 0.020 0.000 0.820 315 V N 1.888 121.835 119.914 0.056 0.000 2.472 315 V HA 0.143 4.263 4.120 0.000 0.000 0.290 315 V C 1.015 177.165 176.094 0.093 0.000 1.037 315 V CA -0.570 61.779 62.300 0.082 0.000 0.908 315 V CB 1.342 33.240 31.823 0.125 0.000 0.985 315 V HN 0.789 nan 8.190 nan 0.000 0.454 316 S N 3.423 119.178 115.700 0.091 0.000 2.575 316 S HA 0.016 4.486 4.470 0.000 0.000 0.295 316 S C 1.134 175.795 174.600 0.101 0.000 1.267 316 S CA -0.114 58.130 58.200 0.073 0.000 1.074 316 S CB -0.034 63.203 63.200 0.061 0.000 0.829 316 S HN 0.714 nan 8.310 nan 0.000 0.497 317 L N 4.464 125.679 121.223 -0.012 0.000 2.131 317 L HA 0.006 4.347 4.340 0.000 0.000 0.210 317 L C 0.948 177.754 176.870 -0.106 0.000 1.092 317 L CA 1.366 56.137 54.840 -0.115 0.000 0.759 317 L CB -0.206 41.775 42.059 -0.130 0.000 0.903 317 L HN 0.849 nan 8.230 nan 0.000 0.435 318 E N 0.139 120.283 120.200 -0.094 0.000 2.092 318 E HA 0.409 4.759 4.350 0.000 0.000 0.271 318 E C -1.079 175.541 176.600 0.034 0.000 0.919 318 E CA -0.624 55.646 56.400 -0.217 0.000 0.760 318 E CB 1.142 30.536 29.700 -0.511 0.000 1.106 318 E HN 0.013 nan 8.360 nan 0.000 0.408 319 T N 3.229 117.931 114.554 0.247 0.000 3.097 319 T HA 0.260 4.610 4.350 0.000 0.000 0.332 319 T C -2.794 172.030 174.700 0.206 0.000 1.269 319 T CA -1.447 60.785 62.100 0.220 0.000 1.076 319 T CB 1.756 70.675 68.868 0.085 0.000 1.209 319 T HN 0.272 nan 8.240 nan 0.000 0.474 320 P HA 0.117 nan 4.420 nan 0.000 0.257 320 P C -0.564 176.666 177.300 -0.116 0.000 1.189 320 P CA -0.229 62.863 63.100 -0.013 0.000 0.780 320 P CB 0.175 31.851 31.700 -0.039 0.000 0.772 321 I N 3.003 123.473 120.570 -0.168 0.000 2.488 321 I HA 0.392 4.562 4.170 0.000 0.000 0.299 321 I C 1.379 177.375 176.117 -0.201 0.000 0.984 321 I CA 0.498 61.615 61.300 -0.305 0.000 1.250 321 I CB 0.751 38.390 38.000 -0.603 0.000 1.389 321 I HN 0.662 nan 8.210 nan 0.000 0.488 322 G N 7.528 116.237 108.800 -0.152 0.000 2.627 322 G HA2 -0.300 3.660 3.960 0.000 0.000 0.312 322 G HA3 -0.300 3.660 3.960 0.000 0.000 0.312 322 G C 0.032 174.903 174.900 -0.049 0.000 1.299 322 G CA 0.190 45.260 45.100 -0.050 0.000 0.989 322 G HN 0.604 nan 8.290 nan 0.000 0.547 323 D N 3.481 123.868 120.400 -0.022 0.000 2.598 323 D HA 0.268 4.908 4.640 0.000 0.000 0.231 323 D C 1.110 177.381 176.300 -0.048 0.000 1.127 323 D CA 0.807 54.791 54.000 -0.027 0.000 1.126 323 D CB -0.628 40.165 40.800 -0.010 0.000 1.124 323 D HN 0.559 nan 8.370 nan 0.000 0.485 324 E N 1.316 121.478 120.200 -0.064 0.000 3.490 324 E HA -0.197 4.153 4.350 0.000 0.000 0.232 324 E C 0.095 176.642 176.600 -0.087 0.000 0.943 324 E CA 0.850 57.201 56.400 -0.083 0.000 0.933 324 E CB 0.195 29.853 29.700 -0.071 0.000 0.890 324 E HN 0.406 nan 8.360 nan 0.000 0.576 325 K N 2.002 122.332 120.400 -0.116 0.000 1.699 325 K HA 0.035 4.355 4.320 0.000 0.000 0.281 325 K C 0.839 177.321 176.600 -0.197 0.000 0.790 325 K CA -0.090 56.125 56.287 -0.120 0.000 0.451 325 K CB 0.015 32.470 32.500 -0.076 0.000 2.718 325 K HN 0.360 nan 8.250 nan 0.000 0.951 326 D N 0.854 121.153 120.400 -0.168 0.000 2.183 326 D HA -0.095 4.545 4.640 0.000 0.000 0.203 326 D C 0.724 176.865 176.300 -0.264 0.000 0.969 326 D CA 0.615 54.478 54.000 -0.228 0.000 0.842 326 D CB -0.378 40.350 40.800 -0.120 0.000 0.957 326 D HN 0.166 nan 8.370 nan 0.000 0.484 327 S N -0.010 115.608 115.700 -0.138 0.000 2.752 327 S HA -0.017 4.453 4.470 0.000 0.000 0.329 327 S C -0.260 174.302 174.600 -0.064 0.000 1.204 327 S CA -0.507 57.664 58.200 -0.048 0.000 1.252 327 S CB -1.433 61.773 63.200 0.011 0.000 1.053 327 S HN 0.145 nan 8.310 nan 0.000 0.533 328 F N 6.106 126.056 119.950 0.001 0.000 2.438 328 F HA 0.199 4.726 4.527 0.000 0.000 0.356 328 F C 1.233 177.027 175.800 -0.009 0.000 1.099 328 F CA -0.932 57.067 58.000 -0.002 0.000 1.185 328 F CB 0.530 39.544 39.000 0.025 0.000 1.115 328 F HN 0.720 nan 8.300 nan 0.000 0.526 329 Y N 3.751 124.091 120.300 0.066 0.000 2.221 329 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 329 Y C 1.961 177.848 175.900 -0.022 0.000 1.225 329 Y CA 1.573 59.579 58.100 -0.157 0.000 1.191 329 Y CB -0.905 37.507 38.460 -0.079 0.000 0.964 329 Y HN 0.652 nan 8.280 nan 0.000 0.530 330 G N -0.324 108.485 108.800 0.016 0.000 2.459 330 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 330 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 330 G C 1.563 176.507 174.900 0.074 0.000 1.183 330 G CA 0.997 46.057 45.100 -0.066 0.000 0.776 330 G HN 0.450 nan 8.290 nan 0.000 0.552 331 D N -0.126 120.397 120.400 0.204 0.000 2.315 331 D HA -0.102 4.538 4.640 0.000 0.000 0.211 331 D C 1.854 178.338 176.300 0.306 0.000 0.977 331 D CA 0.395 54.538 54.000 0.238 0.000 0.894 331 D CB -0.195 40.767 40.800 0.271 0.000 0.910 331 D HN 0.248 nan 8.370 nan 0.000 0.490 332 F N 0.082 120.055 119.950 0.038 0.000 2.502 332 F HA 0.074 4.601 4.527 0.000 0.000 0.298 332 F C 0.820 176.616 175.800 -0.007 0.000 1.111 332 F CA 0.169 58.199 58.000 0.050 0.000 1.445 332 F CB -0.156 38.940 39.000 0.160 0.000 1.081 332 F HN -0.124 nan 8.300 nan 0.000 0.558 333 I N 0.651 121.278 120.570 0.095 0.000 2.312 333 I HA 0.298 4.468 4.170 0.000 0.000 0.290 333 I C -1.847 174.267 176.117 -0.005 0.000 1.008 333 I CA -2.065 59.238 61.300 0.005 0.000 1.226 333 I CB 0.036 37.991 38.000 -0.075 0.000 1.371 333 I HN -0.196 nan 8.210 nan 0.000 0.468 334 P HA 0.210 nan 4.420 nan 0.000 0.282 334 P C -0.992 176.291 177.300 -0.028 0.000 1.286 334 P CA -0.338 62.750 63.100 -0.020 0.000 0.777 334 P CB 0.443 32.127 31.700 -0.026 0.000 1.184 335 D N -1.644 118.739 120.400 -0.027 0.000 2.497 335 D HA 0.299 4.939 4.640 0.000 0.000 0.243 335 D C 0.008 176.276 176.300 -0.054 0.000 1.039 335 D CA -0.512 53.468 54.000 -0.034 0.000 1.052 335 D CB 1.926 42.722 40.800 -0.007 0.000 1.344 335 D HN 0.411 nan 8.370 nan 0.000 0.553 336 E N -1.666 118.483 120.200 -0.086 0.000 3.297 336 E HA -0.042 4.308 4.350 0.000 0.000 0.232 336 E C 1.587 178.149 176.600 -0.064 0.000 1.143 336 E CA -0.344 55.993 56.400 -0.104 0.000 1.741 336 E CB 0.127 29.725 29.700 -0.170 0.000 1.925 336 E HN 0.408 nan 8.360 nan 0.000 0.924 337 H N 1.298 120.367 119.070 -0.002 0.000 2.444 337 H HA -0.131 4.425 4.556 0.000 0.000 0.294 337 H C 0.847 176.175 175.328 0.000 0.000 1.125 337 H CA 1.029 57.077 56.048 -0.001 0.000 1.230 337 H CB -0.339 29.422 29.762 -0.002 0.000 1.361 337 H HN 0.097 nan 8.280 nan 0.000 0.508 338 L N 1.872 123.163 121.223 0.113 0.000 2.397 338 L HA 0.192 4.532 4.340 0.000 0.000 0.271 338 L C -1.906 174.987 176.870 0.039 0.000 1.148 338 L CA -1.806 53.073 54.840 0.065 0.000 0.825 338 L CB 0.489 42.576 42.059 0.048 0.000 1.117 338 L HN -0.115 nan 8.230 nan 0.000 0.456 339 P HA 0.111 nan 4.420 nan 0.000 0.288 339 P C -0.667 176.642 177.300 0.016 0.000 1.363 339 P CA -0.559 62.554 63.100 0.022 0.000 0.837 339 P CB 0.846 32.559 31.700 0.021 0.000 0.981 340 S N 4.076 119.783 115.700 0.012 0.000 2.515 340 S HA 0.098 4.568 4.470 0.000 0.000 0.285 340 S C -1.433 173.172 174.600 0.008 0.000 1.265 340 S CA -0.667 57.538 58.200 0.008 0.000 1.079 340 S CB -0.104 63.098 63.200 0.003 0.000 0.877 340 S HN 0.237 nan 8.310 nan 0.000 0.493 341 P HA -0.285 nan 4.420 nan 0.000 0.239 341 P C 0.964 178.268 177.300 0.007 0.000 1.080 341 P CA 1.803 64.907 63.100 0.007 0.000 1.012 341 P CB -0.299 31.404 31.700 0.005 0.000 0.725 342 V N -1.337 118.581 119.914 0.006 0.000 3.590 342 V HA -0.085 4.035 4.120 0.000 0.000 0.272 342 V C 1.402 177.502 176.094 0.010 0.000 1.233 342 V CA 1.545 63.849 62.300 0.007 0.000 1.182 342 V CB -0.904 30.923 31.823 0.007 0.000 0.901 342 V HN 0.225 nan 8.190 nan 0.000 0.485 343 D N 0.310 120.716 120.400 0.010 0.000 2.504 343 D HA 0.198 4.838 4.640 0.000 0.000 0.276 343 D C 2.139 178.446 176.300 0.012 0.000 1.073 343 D CA 1.075 55.083 54.000 0.013 0.000 0.905 343 D CB 0.637 41.446 40.800 0.014 0.000 1.350 343 D HN 0.421 nan 8.370 nan 0.000 0.496 344 A N 1.695 124.521 122.820 0.010 0.000 1.897 344 A HA 0.076 4.396 4.320 0.000 0.000 0.215 344 A C 2.300 179.888 177.584 0.007 0.000 1.181 344 A CA 1.796 53.839 52.037 0.009 0.000 0.620 344 A CB -0.577 18.428 19.000 0.009 0.000 0.821 344 A HN 0.185 nan 8.150 nan 0.000 0.443 345 A N -0.861 121.962 122.820 0.006 0.000 2.024 345 A HA -0.109 4.211 4.320 0.000 0.000 0.220 345 A C 2.213 179.799 177.584 0.003 0.000 1.164 345 A CA 2.318 54.357 52.037 0.004 0.000 0.643 345 A CB -1.088 17.914 19.000 0.004 0.000 0.806 345 A HN 0.440 nan 8.150 nan 0.000 0.451 346 T N -0.725 113.832 114.554 0.005 0.000 2.896 346 T HA -0.080 4.270 4.350 0.000 0.000 0.263 346 T C 2.082 176.783 174.700 0.002 0.000 1.050 346 T CA 1.543 63.646 62.100 0.004 0.000 1.140 346 T CB -0.186 68.688 68.868 0.011 0.000 0.877 346 T HN 0.478 nan 8.240 nan 0.000 0.457 347 Q N 1.253 121.056 119.800 0.004 0.000 2.030 347 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 347 Q C 2.580 178.579 176.000 -0.001 0.000 0.986 347 Q CA 1.663 57.467 55.803 0.003 0.000 0.843 347 Q CB -0.972 27.769 28.738 0.006 0.000 0.904 347 Q HN 0.475 nan 8.270 nan 0.000 0.420 348 S N -0.799 114.901 115.700 -0.000 0.000 2.420 348 S HA -0.132 4.338 4.470 0.000 0.000 0.237 348 S C 1.635 176.232 174.600 -0.006 0.000 1.023 348 S CA 1.020 59.219 58.200 -0.002 0.000 0.991 348 S CB -0.126 63.073 63.200 -0.001 0.000 0.792 348 S HN 0.396 nan 8.310 nan 0.000 0.488 349 L N -0.261 120.957 121.223 -0.008 0.000 2.189 349 L HA 0.223 4.563 4.340 0.000 0.000 0.199 349 L C 2.178 179.037 176.870 -0.019 0.000 1.074 349 L CA 0.722 55.554 54.840 -0.015 0.000 0.783 349 L CB -0.408 41.642 42.059 -0.016 0.000 0.955 349 L HN 0.367 nan 8.230 nan 0.000 0.460 350 L N -0.420 120.792 121.223 -0.018 0.000 1.933 350 L HA -0.284 4.056 4.340 0.000 0.000 0.220 350 L C 2.687 179.547 176.870 -0.016 0.000 1.078 350 L CA 2.419 57.245 54.840 -0.023 0.000 0.773 350 L CB -1.009 41.041 42.059 -0.015 0.000 0.890 350 L HN 0.387 nan 8.230 nan 0.000 0.434 351 S N -1.167 114.528 115.700 -0.008 0.000 2.381 351 S HA -0.323 4.147 4.470 0.000 0.000 0.230 351 S C 2.042 176.639 174.600 -0.004 0.000 1.052 351 S CA 2.065 60.263 58.200 -0.004 0.000 1.068 351 S CB -0.519 62.681 63.200 -0.000 0.000 0.918 351 S HN 0.613 nan 8.310 nan 0.000 0.448 352 E N -0.693 119.503 120.200 -0.006 0.000 2.152 352 E HA -0.094 4.256 4.350 0.000 0.000 0.192 352 E C 2.070 178.666 176.600 -0.007 0.000 0.983 352 E CA 0.959 57.356 56.400 -0.005 0.000 0.818 352 E CB 0.005 29.701 29.700 -0.006 0.000 0.758 352 E HN 0.449 nan 8.360 nan 0.000 0.467 353 E N 0.459 120.650 120.200 -0.015 0.000 2.060 353 E HA -0.035 4.315 4.350 0.000 0.000 0.189 353 E C 1.989 178.582 176.600 -0.012 0.000 0.974 353 E CA 0.400 56.788 56.400 -0.021 0.000 0.808 353 E CB -0.081 29.596 29.700 -0.039 0.000 0.768 353 E HN 0.163 nan 8.360 nan 0.000 0.453 354 L N 0.803 122.018 121.223 -0.013 0.000 2.012 354 L HA -0.218 4.122 4.340 0.000 0.000 0.210 354 L C 2.537 179.414 176.870 0.011 0.000 1.073 354 L CA 1.576 56.414 54.840 -0.003 0.000 0.748 354 L CB -0.317 41.738 42.059 -0.007 0.000 0.891 354 L HN 0.253 nan 8.230 nan 0.000 0.431 355 E N 0.259 120.464 120.200 0.008 0.000 2.110 355 E HA -0.248 4.102 4.350 0.000 0.000 0.193 355 E C 2.116 178.727 176.600 0.018 0.000 0.988 355 E CA 1.186 57.593 56.400 0.013 0.000 0.804 355 E CB 0.167 29.872 29.700 0.009 0.000 0.745 355 E HN 0.431 nan 8.360 nan 0.000 0.458 356 K N 0.109 120.520 120.400 0.018 0.000 1.985 356 K HA -0.128 4.192 4.320 0.000 0.000 0.210 356 K C 2.175 178.806 176.600 0.053 0.000 1.047 356 K CA 1.293 57.597 56.287 0.027 0.000 0.932 356 K CB -0.219 32.293 32.500 0.020 0.000 0.716 356 K HN 0.090 nan 8.250 nan 0.000 0.439 357 A N 1.348 124.214 122.820 0.076 0.000 2.070 357 A HA -0.118 4.202 4.320 0.000 0.000 0.220 357 A C 1.979 179.602 177.584 0.064 0.000 1.159 357 A CA 0.946 53.069 52.037 0.142 0.000 0.656 357 A CB -0.507 18.613 19.000 0.201 0.000 0.800 357 A HN 0.339 nan 8.150 nan 0.000 0.453 358 L N 0.259 121.506 121.223 0.041 0.000 2.622 358 L HA -0.051 4.289 4.340 0.000 0.000 0.233 358 L C 2.059 178.937 176.870 0.014 0.000 1.156 358 L CA 1.388 56.242 54.840 0.024 0.000 0.866 358 L CB -0.034 42.038 42.059 0.022 0.000 0.980 358 L HN 0.504 nan 8.230 nan 0.000 0.448 359 S N -2.707 113.002 115.700 0.015 0.000 2.512 359 S HA 0.141 4.611 4.470 0.000 0.000 0.216 359 S C 1.195 175.791 174.600 -0.006 0.000 1.006 359 S CA -0.479 57.725 58.200 0.007 0.000 0.915 359 S CB 0.114 63.321 63.200 0.011 0.000 0.824 359 S HN 0.215 nan 8.310 nan 0.000 0.497 360 K N 1.624 122.012 120.400 -0.020 0.000 2.570 360 K HA 0.476 4.796 4.320 0.000 0.000 0.210 360 K C -0.424 176.124 176.600 -0.087 0.000 1.048 360 K CA -0.005 56.248 56.287 -0.057 0.000 1.167 360 K CB 0.026 32.474 32.500 -0.087 0.000 0.892 360 K HN 0.443 nan 8.250 nan 0.000 0.480 361 L N 0.570 121.762 121.223 -0.052 0.000 2.323 361 L HA 0.307 4.647 4.340 0.000 0.000 0.265 361 L C 0.338 177.193 176.870 -0.024 0.000 1.012 361 L CA -1.051 53.761 54.840 -0.047 0.000 0.820 361 L CB 1.852 43.893 42.059 -0.030 0.000 1.334 361 L HN -0.036 nan 8.230 nan 0.000 0.427 362 S N -0.334 115.353 115.700 -0.022 0.000 2.414 362 S HA 0.059 4.529 4.470 0.000 0.000 0.290 362 S C 0.826 175.433 174.600 0.011 0.000 1.160 362 S CA -0.385 57.809 58.200 -0.010 0.000 1.069 362 S CB 0.705 63.893 63.200 -0.019 0.000 1.012 362 S HN 0.822 nan 8.310 nan 0.000 0.510 363 E N 4.300 124.512 120.200 0.020 0.000 2.627 363 E HA -0.422 3.928 4.350 0.000 0.000 0.249 363 E C 1.626 178.275 176.600 0.082 0.000 1.012 363 E CA 2.457 58.882 56.400 0.041 0.000 1.272 363 E CB -0.368 29.353 29.700 0.036 0.000 1.200 363 E HN 0.852 nan 8.360 nan 0.000 0.495 364 R N 0.056 120.630 120.500 0.124 0.000 2.614 364 R HA -0.270 4.070 4.340 0.000 0.000 0.156 364 R C 2.096 178.586 176.300 0.317 0.000 0.617 364 R CA 1.964 58.233 56.100 0.283 0.000 1.079 364 R CB -1.030 29.420 30.300 0.250 0.000 0.521 364 R HN 0.298 nan 8.270 nan 0.000 0.549 365 E N 0.281 120.592 120.200 0.185 0.000 2.172 365 E HA -0.296 4.055 4.350 0.000 0.000 0.213 365 E C 1.955 178.633 176.600 0.131 0.000 1.051 365 E CA 2.173 58.650 56.400 0.128 0.000 0.860 365 E CB -0.599 29.071 29.700 -0.050 0.000 0.755 365 E HN 0.559 nan 8.360 nan 0.000 0.462 366 A N 0.169 123.037 122.820 0.081 0.000 1.892 366 A HA -0.282 4.038 4.320 0.000 0.000 0.218 366 A C 2.085 179.714 177.584 0.075 0.000 1.188 366 A CA 2.374 54.448 52.037 0.060 0.000 0.631 366 A CB -0.431 18.592 19.000 0.037 0.000 0.822 366 A HN 0.161 nan 8.150 nan 0.000 0.447 367 M N -0.746 118.911 119.600 0.095 0.000 2.123 367 M HA -0.046 4.434 4.480 0.000 0.000 0.263 367 M C 2.201 178.554 176.300 0.087 0.000 1.069 367 M CA 1.165 56.513 55.300 0.080 0.000 1.133 367 M CB -1.534 31.110 32.600 0.073 0.000 1.356 367 M HN 0.206 nan 8.290 nan 0.000 0.415 368 V N 0.354 120.351 119.914 0.138 0.000 2.594 368 V HA -0.200 3.920 4.120 0.000 0.000 0.253 368 V C 2.337 178.494 176.094 0.106 0.000 1.069 368 V CA 1.239 63.615 62.300 0.127 0.000 1.082 368 V CB -0.597 31.366 31.823 0.233 0.000 0.680 368 V HN 0.406 nan 8.190 nan 0.000 0.469 369 L N -0.778 120.508 121.223 0.104 0.000 2.554 369 L HA 0.089 4.429 4.340 0.000 0.000 0.225 369 L C 2.322 179.224 176.870 0.053 0.000 1.104 369 L CA 0.531 55.415 54.840 0.074 0.000 0.866 369 L CB -0.158 41.943 42.059 0.070 0.000 1.047 369 L HN 0.269 nan 8.230 nan 0.000 0.468 370 K N 0.784 121.215 120.400 0.052 0.000 2.098 370 K HA -0.032 4.288 4.320 0.000 0.000 0.203 370 K C 1.882 178.501 176.600 0.032 0.000 1.051 370 K CA 0.881 57.191 56.287 0.038 0.000 0.957 370 K CB 0.231 32.753 32.500 0.037 0.000 0.738 370 K HN 0.248 nan 8.250 nan 0.000 0.447 371 L N 0.167 121.411 121.223 0.035 0.000 2.375 371 L HA 0.078 4.418 4.340 0.000 0.000 0.215 371 L C 2.510 179.394 176.870 0.024 0.000 1.108 371 L CA 0.129 54.985 54.840 0.026 0.000 0.830 371 L CB -0.200 41.874 42.059 0.024 0.000 0.959 371 L HN 0.056 nan 8.230 nan 0.000 0.457 372 R N 0.983 121.502 120.500 0.032 0.000 2.056 372 R HA -0.056 4.285 4.340 0.000 0.000 0.227 372 R C 2.285 178.600 176.300 0.024 0.000 1.149 372 R CA 1.442 57.559 56.100 0.028 0.000 0.937 372 R CB -0.064 30.260 30.300 0.041 0.000 0.835 372 R HN 0.031 nan 8.270 nan 0.000 0.430 373 K N -0.767 119.650 120.400 0.028 0.000 2.076 373 K HA 0.139 4.459 4.320 0.000 0.000 0.204 373 K C 2.078 178.691 176.600 0.021 0.000 1.051 373 K CA 1.401 57.702 56.287 0.024 0.000 0.949 373 K CB -0.813 31.704 32.500 0.027 0.000 0.726 373 K HN 0.374 nan 8.250 nan 0.000 0.443 374 G N 1.635 110.449 108.800 0.022 0.000 2.434 374 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 374 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 374 G C 1.594 176.503 174.900 0.015 0.000 1.202 374 G CA 0.396 45.507 45.100 0.019 0.000 0.788 374 G HN 0.093 nan 8.290 nan 0.000 0.539 375 L N 0.281 121.513 121.223 0.015 0.000 2.004 375 L HA 0.243 4.583 4.340 0.000 0.000 0.205 375 L C 2.850 179.724 176.870 0.008 0.000 1.089 375 L CA 1.225 56.071 54.840 0.011 0.000 0.756 375 L CB -0.443 41.622 42.059 0.010 0.000 0.900 375 L HN 0.214 nan 8.230 nan 0.000 0.440 376 I N -1.679 118.895 120.570 0.006 0.000 2.206 376 I HA -0.050 4.120 4.170 0.000 0.000 0.239 376 I C -0.161 175.958 176.117 0.004 0.000 1.078 376 I CA 0.894 62.195 61.300 0.003 0.000 1.367 376 I CB 0.064 38.063 38.000 -0.000 0.000 1.078 376 I HN 0.300 nan 8.210 nan 0.000 0.413 377 D N -0.514 119.890 120.400 0.007 0.000 2.625 377 D HA 0.288 4.928 4.640 0.000 0.000 0.203 377 D C -0.256 176.050 176.300 0.011 0.000 1.230 377 D CA -0.078 53.926 54.000 0.008 0.000 0.784 377 D CB 0.916 41.719 40.800 0.005 0.000 1.936 377 D HN 0.199 nan 8.370 nan 0.000 0.522 385 E N 0.274 120.492 120.200 0.030 0.000 2.208 385 E HA -0.250 4.100 4.350 0.000 0.000 0.202 385 E C 1.824 178.452 176.600 0.048 0.000 1.014 385 E CA 1.555 57.979 56.400 0.039 0.000 0.819 385 E CB -0.092 29.626 29.700 0.030 0.000 0.735 385 E HN 0.398 nan 8.360 nan 0.000 0.469 386 V N 1.267 121.202 119.914 0.036 0.000 2.216 386 V HA -0.114 4.006 4.120 0.000 0.000 0.243 386 V C 1.943 178.060 176.094 0.040 0.000 1.044 386 V CA 2.499 64.821 62.300 0.036 0.000 0.995 386 V CB -0.819 31.018 31.823 0.022 0.000 0.633 386 V HN 0.321 nan 8.190 nan 0.000 0.446 387 G N -1.465 107.348 108.800 0.023 0.000 3.186 387 G HA2 0.260 4.220 3.960 0.000 0.000 0.214 387 G HA3 0.260 4.220 3.960 0.000 0.000 0.214 387 G C 1.065 175.977 174.900 0.020 0.000 1.222 387 G CA 0.820 45.925 45.100 0.008 0.000 0.921 387 G HN 0.851 nan 8.290 nan 0.000 0.504 388 A N 0.896 123.752 122.820 0.059 0.000 2.028 388 A HA 0.431 4.751 4.320 0.000 0.000 0.213 388 A C 0.780 178.445 177.584 0.136 0.000 1.486 388 A CA -0.055 52.038 52.037 0.094 0.000 0.597 388 A CB -0.655 18.417 19.000 0.119 0.000 1.089 388 A HN 0.275 nan 8.150 nan 0.000 0.489 389 F N -0.474 119.500 119.950 0.040 0.000 2.545 389 F HA 0.270 4.797 4.527 0.000 0.000 0.348 389 F C 1.114 176.979 175.800 0.108 0.000 1.163 389 F CA -0.636 57.412 58.000 0.080 0.000 1.331 389 F CB 0.106 39.153 39.000 0.079 0.000 1.138 389 F HN 0.439 nan 8.300 nan 0.000 0.602 390 F N 2.982 122.515 119.950 -0.695 0.000 2.094 390 F HA -0.227 4.300 4.527 0.000 0.000 0.300 390 F C 2.053 177.769 175.800 -0.140 0.000 1.217 390 F CA 2.875 60.614 58.000 -0.435 0.000 1.229 390 F CB -0.770 37.863 39.000 -0.611 0.000 0.934 390 F HN 0.452 nan 8.300 nan 0.000 0.542 391 G N -1.024 108.028 108.800 0.421 0.000 3.104 391 G HA2 0.302 4.262 3.960 0.000 0.000 0.237 391 G HA3 0.302 4.262 3.960 0.000 0.000 0.237 391 G C -0.408 174.666 174.900 0.291 0.000 1.035 391 G CA 0.319 45.606 45.100 0.312 0.000 0.844 391 G HN 0.299 nan 8.290 nan 0.000 0.531 392 V N 2.401 122.582 119.914 0.444 0.000 2.881 392 V HA 0.271 4.391 4.120 0.000 0.000 0.303 392 V C 1.101 177.321 176.094 0.210 0.000 1.070 392 V CA -0.272 62.211 62.300 0.304 0.000 1.074 392 V CB 1.107 33.092 31.823 0.271 0.000 1.012 392 V HN 0.265 nan 8.190 nan 0.000 0.482 393 T N 3.712 118.332 114.554 0.111 0.000 2.667 393 T HA 0.111 4.462 4.350 0.000 0.000 0.305 393 T C 1.394 176.128 174.700 0.056 0.000 1.022 393 T CA -0.316 61.828 62.100 0.074 0.000 0.995 393 T CB 0.351 69.245 68.868 0.043 0.000 1.026 393 T HN 0.597 nan 8.240 nan 0.000 0.527 394 R N 0.266 120.791 120.500 0.041 0.000 2.096 394 R HA -0.111 4.229 4.340 0.000 0.000 0.235 394 R C 2.477 178.780 176.300 0.004 0.000 1.127 394 R CA 1.303 57.420 56.100 0.028 0.000 0.968 394 R CB -0.274 30.041 30.300 0.024 0.000 0.861 394 R HN 0.638 nan 8.270 nan 0.000 0.440 395 E N 1.029 121.229 120.200 -0.000 0.000 2.118 395 E HA -0.184 4.166 4.350 0.000 0.000 0.195 395 E C 1.819 178.398 176.600 -0.035 0.000 0.992 395 E CA 1.364 57.756 56.400 -0.013 0.000 0.804 395 E CB 0.003 29.697 29.700 -0.009 0.000 0.741 395 E HN 0.121 nan 8.360 nan 0.000 0.458 396 R N -0.424 120.046 120.500 -0.051 0.000 2.275 396 R HA 0.111 4.451 4.340 0.000 0.000 0.199 396 R C 1.928 178.135 176.300 -0.154 0.000 0.989 396 R CA 0.280 56.319 56.100 -0.100 0.000 1.016 396 R CB 0.013 30.244 30.300 -0.116 0.000 0.918 396 R HN 0.257 nan 8.270 nan 0.000 0.473 397 I N 0.374 120.878 120.570 -0.109 0.000 2.130 397 I HA -0.258 3.912 4.170 0.000 0.000 0.232 397 I C 2.695 178.769 176.117 -0.072 0.000 1.064 397 I CA 0.873 62.111 61.300 -0.104 0.000 1.338 397 I CB -0.457 37.539 38.000 -0.006 0.000 1.084 397 I HN 0.138 nan 8.210 nan 0.000 0.404 398 R N 1.166 121.645 120.500 -0.035 0.000 2.096 398 R HA -0.245 4.095 4.340 0.000 0.000 0.240 398 R C 2.118 178.396 176.300 -0.038 0.000 1.139 398 R CA 1.829 57.914 56.100 -0.025 0.000 0.952 398 R CB -0.830 29.462 30.300 -0.013 0.000 0.854 398 R HN 0.430 nan 8.270 nan 0.000 0.436 399 Q N 0.709 120.480 119.800 -0.048 0.000 1.914 399 Q HA -0.226 4.114 4.340 0.000 0.000 0.222 399 Q C 2.254 178.219 176.000 -0.058 0.000 1.031 399 Q CA 2.669 58.441 55.803 -0.052 0.000 0.886 399 Q CB -0.581 28.120 28.738 -0.063 0.000 0.982 399 Q HN 0.538 nan 8.270 nan 0.000 0.417 400 I N 0.715 121.233 120.570 -0.087 0.000 2.567 400 I HA -0.208 3.962 4.170 0.000 0.000 0.257 400 I C 2.495 178.577 176.117 -0.059 0.000 1.184 400 I CA 0.691 61.942 61.300 -0.082 0.000 1.451 400 I CB -0.477 37.451 38.000 -0.120 0.000 1.089 400 I HN 0.423 nan 8.210 nan 0.000 0.441 401 E N 1.984 122.151 120.200 -0.055 0.000 1.995 401 E HA -0.284 4.066 4.350 0.000 0.000 0.207 401 E C 1.694 178.287 176.600 -0.012 0.000 1.016 401 E CA 1.970 58.353 56.400 -0.027 0.000 0.865 401 E CB -0.142 29.548 29.700 -0.017 0.000 0.797 401 E HN 0.357 nan 8.360 nan 0.000 0.491 402 N N 0.311 119.005 118.700 -0.009 0.000 2.417 402 N HA -0.133 4.607 4.740 0.000 0.000 0.187 402 N C 1.416 176.925 175.510 -0.002 0.000 1.027 402 N CA 0.977 54.026 53.050 -0.001 0.000 0.891 402 N CB 0.015 38.501 38.487 -0.002 0.000 0.956 402 N HN 0.129 nan 8.380 nan 0.000 0.442 403 K N -0.159 120.234 120.400 -0.012 0.000 2.168 403 K HA 0.255 4.575 4.320 0.000 0.000 0.201 403 K C 1.840 178.435 176.600 -0.009 0.000 1.049 403 K CA 0.676 56.956 56.287 -0.012 0.000 0.974 403 K CB -0.487 32.000 32.500 -0.022 0.000 0.792 403 K HN 0.109 nan 8.250 nan 0.000 0.463 404 A N 1.572 124.382 122.820 -0.017 0.000 1.840 404 A HA -0.112 4.208 4.320 0.000 0.000 0.214 404 A C 2.267 179.850 177.584 -0.001 0.000 1.198 404 A CA 1.188 53.214 52.037 -0.019 0.000 0.608 404 A CB -0.844 18.140 19.000 -0.026 0.000 0.839 404 A HN 0.171 nan 8.150 nan 0.000 0.443 405 L N -0.046 121.182 121.223 0.008 0.000 1.997 405 L HA -0.250 4.090 4.340 0.000 0.000 0.216 405 L C 2.613 179.510 176.870 0.044 0.000 1.074 405 L CA 2.349 57.204 54.840 0.025 0.000 0.763 405 L CB -0.439 41.635 42.059 0.025 0.000 0.890 405 L HN 0.374 nan 8.230 nan 0.000 0.434 406 R N -1.093 119.432 120.500 0.042 0.000 2.092 406 R HA -0.172 4.168 4.340 0.000 0.000 0.231 406 R C 2.257 178.614 176.300 0.094 0.000 1.119 406 R CA 1.229 57.369 56.100 0.067 0.000 0.970 406 R CB -0.247 30.079 30.300 0.044 0.000 0.864 406 R HN 0.143 nan 8.270 nan 0.000 0.440 407 K N 1.141 121.576 120.400 0.058 0.000 2.211 407 K HA -0.081 4.239 4.320 0.000 0.000 0.203 407 K C 1.847 178.492 176.600 0.075 0.000 1.050 407 K CA 0.747 57.070 56.287 0.060 0.000 0.945 407 K CB -0.208 32.294 32.500 0.004 0.000 0.732 407 K HN 0.159 nan 8.250 nan 0.000 0.451 408 L N 0.784 122.044 121.223 0.062 0.000 2.027 408 L HA -0.166 4.174 4.340 0.000 0.000 0.206 408 L C 2.074 179.096 176.870 0.254 0.000 1.074 408 L CA 1.801 56.705 54.840 0.108 0.000 0.745 408 L CB -0.490 41.609 42.059 0.067 0.000 0.898 408 L HN 0.150 nan 8.230 nan 0.000 0.433 409 K N -1.209 119.286 120.400 0.158 0.000 2.147 409 K HA -0.269 4.051 4.320 0.000 0.000 0.205 409 K C 1.531 178.199 176.600 0.113 0.000 1.049 409 K CA 1.874 58.235 56.287 0.122 0.000 0.936 409 K CB -0.625 31.950 32.500 0.123 0.000 0.722 409 K HN 0.401 nan 8.250 nan 0.000 0.446 410 Y N 1.603 121.957 120.300 0.090 0.000 2.470 410 Y HA 0.044 4.594 4.550 0.000 0.000 0.284 410 Y C 1.548 177.512 175.900 0.107 0.000 1.188 410 Y CA 0.065 58.208 58.100 0.072 0.000 1.269 410 Y CB 0.130 38.619 38.460 0.049 0.000 1.094 410 Y HN 0.384 nan 8.280 nan 0.000 0.518 411 H N -3.271 115.767 119.070 -0.054 0.000 3.017 411 H HA 0.197 4.753 4.556 0.000 0.000 0.255 411 H C 1.076 176.343 175.328 -0.101 0.000 0.990 411 H CA 0.418 56.433 56.048 -0.055 0.000 1.205 411 H CB 0.307 30.065 29.762 -0.007 0.000 1.460 411 H HN 0.158 nan 8.280 nan 0.000 0.478 412 E N 1.528 121.393 120.200 -0.559 0.000 2.086 412 E HA 0.010 4.360 4.350 0.000 0.000 0.190 412 E C 2.226 178.621 176.600 -0.341 0.000 0.975 412 E CA 0.838 56.917 56.400 -0.536 0.000 0.813 412 E CB 0.126 29.634 29.700 -0.321 0.000 0.768 412 E HN 0.357 nan 8.360 nan 0.000 0.457 413 S N 1.164 116.660 115.700 -0.339 0.000 2.383 413 S HA -0.159 4.311 4.470 0.000 0.000 0.229 413 S C 1.813 176.218 174.600 -0.325 0.000 1.030 413 S CA 1.004 58.992 58.200 -0.353 0.000 1.002 413 S CB -0.073 62.787 63.200 -0.566 0.000 0.829 413 S HN 0.212 nan 8.310 nan 0.000 0.467 414 R N 0.837 121.128 120.500 -0.348 0.000 2.187 414 R HA -0.038 4.302 4.340 0.000 0.000 0.215 414 R C 0.682 176.879 176.300 -0.172 0.000 1.106 414 R CA 1.287 57.255 56.100 -0.220 0.000 0.869 414 R CB -1.243 28.966 30.300 -0.151 0.000 0.789 414 R HN 0.204 nan 8.270 nan 0.000 0.447 415 T N 3.516 117.965 114.554 -0.175 0.000 3.058 415 T HA 0.038 4.388 4.350 0.000 0.000 0.249 415 T C 0.164 174.766 174.700 -0.163 0.000 0.949 415 T CA 0.086 62.099 62.100 -0.145 0.000 1.204 415 T CB -0.119 68.665 68.868 -0.140 0.000 0.963 415 T HN 0.089 nan 8.240 nan 0.000 0.634 416 R N 3.516 123.937 120.500 -0.131 0.000 2.998 416 R HA 0.002 4.342 4.340 0.000 0.000 0.274 416 R C 1.070 177.305 176.300 -0.108 0.000 1.393 416 R CA 0.376 56.403 56.100 -0.121 0.000 0.983 416 R CB -0.278 29.970 30.300 -0.086 0.000 1.111 416 R HN 0.686 nan 8.270 nan 0.000 0.514 417 K N 0.456 120.777 120.400 -0.132 0.000 2.172 417 K HA 0.056 4.376 4.320 0.000 0.000 0.203 417 K C 1.275 177.806 176.600 -0.116 0.000 1.040 417 K CA 0.565 56.786 56.287 -0.110 0.000 0.974 417 K CB 0.241 32.673 32.500 -0.113 0.000 0.857 417 K HN 0.084 nan 8.250 nan 0.000 0.464 418 L N 1.207 122.340 121.223 -0.151 0.000 2.592 418 L HA 0.115 4.455 4.340 0.000 0.000 0.227 418 L C 1.899 178.610 176.870 -0.265 0.000 1.127 418 L CA 0.403 55.129 54.840 -0.189 0.000 0.884 418 L CB -0.265 41.678 42.059 -0.194 0.000 1.065 418 L HN 0.018 nan 8.230 nan 0.000 0.457 419 R N 1.787 122.169 120.500 -0.197 0.000 2.132 419 R HA -0.192 4.148 4.340 0.000 0.000 0.233 419 R C -0.044 176.183 176.300 -0.122 0.000 1.125 419 R CA 1.656 57.658 56.100 -0.163 0.000 0.914 419 R CB -1.244 29.018 30.300 -0.064 0.000 0.845 419 R HN 0.290 nan 8.270 nan 0.000 0.431 420 D N 1.162 121.550 120.400 -0.021 0.000 2.419 420 D HA -0.043 4.597 4.640 0.000 0.000 0.281 420 D C -0.627 175.710 176.300 0.061 0.000 1.398 420 D CA 0.333 54.377 54.000 0.074 0.000 1.047 420 D CB -0.520 40.300 40.800 0.035 0.000 1.115 420 D HN 0.139 nan 8.370 nan 0.000 0.540 421 F N 2.551 122.495 119.950 -0.010 0.000 2.390 421 F HA -0.084 4.443 4.527 0.000 0.000 0.339 421 F C 1.428 177.225 175.800 -0.006 0.000 1.161 421 F CA 0.005 58.001 58.000 -0.007 0.000 0.940 421 F CB -0.432 38.566 39.000 -0.003 0.000 1.022 421 F HN 0.428 nan 8.300 nan 0.000 0.572 422 L N 0.046 121.300 121.223 0.051 0.000 2.081 422 L HA -0.214 4.126 4.340 0.000 0.000 0.212 422 L C 1.669 178.577 176.870 0.064 0.000 1.080 422 L CA 1.242 56.105 54.840 0.038 0.000 0.754 422 L CB -0.341 41.714 42.059 -0.006 0.000 0.893 422 L HN 0.490 nan 8.230 nan 0.000 0.433 423 D N 0.000 120.454 120.400 0.090 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 54.054 54.000 0.091 0.000 0.868 423 D CB 0.000 40.852 40.800 0.087 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683