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 3jwy_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXXXAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 67 G C 0.000 174.818 174.900 -0.136 0.000 0.946 67 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 68 P HA 0.326 nan 4.420 nan 0.000 0.271 68 P C -0.383 176.837 177.300 -0.133 0.000 1.220 68 P CA -0.139 62.817 63.100 -0.240 0.000 0.768 68 P CB 0.918 32.324 31.700 -0.490 0.000 0.848 69 K N 3.211 123.467 120.400 -0.242 0.000 3.000 69 K HA 0.161 4.486 4.320 0.008 0.000 0.265 69 K C -0.868 175.317 176.600 -0.691 0.000 1.260 69 K CA 0.102 56.158 56.287 -0.385 0.000 1.209 69 K CB -0.768 31.489 32.500 -0.404 0.000 1.484 69 K HN 0.422 nan 8.250 nan 0.000 0.283 70 F N -0.271 119.692 119.950 0.023 0.000 2.613 70 F HA 0.314 4.847 4.527 0.009 0.000 0.310 70 F C -2.093 173.814 175.800 0.178 0.000 1.085 70 F CA -2.683 55.360 58.000 0.071 0.000 0.945 70 F CB 1.347 40.386 39.000 0.066 0.000 1.298 70 F HN 0.067 nan 8.300 nan 0.000 0.455 71 P HA 0.003 nan 4.420 nan 0.000 0.262 71 P C -0.758 176.663 177.300 0.201 0.000 1.182 71 P CA -0.017 63.206 63.100 0.206 0.000 0.761 71 P CB 0.464 32.251 31.700 0.145 0.000 0.795 72 R N 3.157 123.705 120.500 0.080 0.000 2.297 72 R HA 0.409 4.754 4.340 0.008 0.000 0.308 72 R C -1.326 174.870 176.300 -0.172 0.000 1.029 72 R CA -0.502 55.436 56.100 -0.270 0.000 0.929 72 R CB 0.582 30.750 30.300 -0.221 0.000 1.046 72 R HN 0.235 nan 8.270 nan 0.000 0.461 73 V N 5.045 124.816 119.914 -0.238 0.000 2.444 73 V HA 0.339 4.464 4.120 0.008 0.000 0.294 73 V C -0.402 175.614 176.094 -0.130 0.000 1.022 73 V CA -0.799 61.443 62.300 -0.097 0.000 0.850 73 V CB 1.531 33.334 31.823 -0.033 0.000 0.992 73 V HN 0.722 nan 8.190 nan 0.000 0.426 74 K N 3.848 124.196 120.400 -0.086 0.000 2.221 74 K HA 0.427 4.752 4.320 0.008 0.000 0.258 74 K C -0.453 176.088 176.600 -0.098 0.000 0.944 74 K CA -0.645 55.521 56.287 -0.203 0.000 0.823 74 K CB 1.358 33.591 32.500 -0.444 0.000 1.113 74 K HN 0.714 nan 8.250 nan 0.000 0.431 75 N N 4.117 122.750 118.700 -0.112 0.000 2.426 75 N HA 0.076 4.821 4.740 0.008 0.000 0.257 75 N C -0.293 175.193 175.510 -0.040 0.000 1.002 75 N CA -0.260 52.813 53.050 0.039 0.000 0.942 75 N CB 0.499 39.026 38.487 0.066 0.000 1.112 75 N HN 0.691 nan 8.380 nan 0.000 0.499 76 W N 2.176 123.554 121.300 0.130 0.000 2.770 76 W HA 0.142 4.807 4.660 0.008 0.000 0.256 76 W C 2.084 178.645 176.519 0.069 0.000 1.291 76 W CA -0.130 57.280 57.345 0.108 0.000 1.396 76 W CB 0.306 29.855 29.460 0.148 0.000 1.114 76 W HN 0.669 nan 8.180 nan 0.000 0.637 77 E N 0.433 120.770 120.200 0.228 0.000 2.072 77 E HA -0.139 4.216 4.350 0.008 0.000 0.190 77 E C 1.740 178.365 176.600 0.042 0.000 0.982 77 E CA 1.136 57.568 56.400 0.054 0.000 0.803 77 E CB -0.188 29.515 29.700 0.005 0.000 0.755 77 E HN 0.262 nan 8.360 nan 0.000 0.453 78 L N -1.335 119.911 121.223 0.039 0.000 2.515 78 L HA 0.301 4.646 4.340 0.008 0.000 0.223 78 L C 1.464 178.315 176.870 -0.033 0.000 1.079 78 L CA 0.437 55.280 54.840 0.006 0.000 0.857 78 L CB 0.696 42.764 42.059 0.015 0.000 1.050 78 L HN 0.430 nan 8.230 nan 0.000 0.476 79 G N 0.625 109.378 108.800 -0.079 0.000 2.143 79 G HA2 -0.284 3.681 3.960 0.008 0.000 0.249 79 G HA3 -0.284 3.681 3.960 0.008 0.000 0.249 79 G C 0.320 175.127 174.900 -0.156 0.000 0.981 79 G CA 0.377 45.386 45.100 -0.152 0.000 0.665 79 G HN 0.428 nan 8.290 nan 0.000 0.528 80 S N -0.024 115.605 115.700 -0.119 0.000 2.610 80 S HA 0.813 5.288 4.470 0.008 0.000 0.273 80 S C 0.021 174.536 174.600 -0.142 0.000 1.274 80 S CA -0.780 57.359 58.200 -0.102 0.000 1.023 80 S CB 2.203 65.369 63.200 -0.057 0.000 0.962 80 S HN 0.420 nan 8.310 nan 0.000 0.523 81 I N 2.268 122.757 120.570 -0.135 0.000 2.509 81 I HA 0.577 4.752 4.170 0.008 0.000 0.293 81 I C 0.409 176.424 176.117 -0.170 0.000 1.020 81 I CA -0.202 60.982 61.300 -0.193 0.000 1.088 81 I CB 1.622 39.501 38.000 -0.202 0.000 1.267 81 I HN 1.073 nan 8.210 nan 0.000 0.430 82 T N 2.212 116.625 114.554 -0.235 0.000 2.865 82 T HA 0.719 5.074 4.350 0.008 0.000 0.294 82 T C -1.285 173.208 174.700 -0.345 0.000 1.119 82 T CA -0.670 61.329 62.100 -0.168 0.000 1.007 82 T CB 1.933 70.761 68.868 -0.066 0.000 1.225 82 T HN 0.246 nan 8.240 nan 0.000 0.515 83 Y N 0.123 120.420 120.300 -0.006 0.000 2.409 83 Y HA 0.505 5.060 4.550 0.008 0.000 0.343 83 Y C -0.039 175.843 175.900 -0.031 0.000 0.973 83 Y CA -0.944 57.165 58.100 0.015 0.000 1.064 83 Y CB 1.788 40.271 38.460 0.038 0.000 1.207 83 Y HN 0.714 nan 8.280 nan 0.000 0.452 84 D N 1.708 122.192 120.400 0.140 0.000 2.347 84 D HA 0.104 4.749 4.640 0.008 0.000 0.235 84 D C 0.612 176.871 176.300 -0.068 0.000 1.149 84 D CA 0.049 54.077 54.000 0.046 0.000 0.850 84 D CB 1.366 42.225 40.800 0.098 0.000 1.061 84 D HN 0.803 nan 8.370 nan 0.000 0.487 85 T N 1.212 115.600 114.554 -0.278 0.000 3.015 85 T HA -0.057 4.298 4.350 0.008 0.000 0.250 85 T C 1.901 176.430 174.700 -0.284 0.000 1.057 85 T CA -0.219 61.515 62.100 -0.608 0.000 1.066 85 T CB 0.053 68.433 68.868 -0.813 0.000 0.959 85 T HN 0.261 nan 8.240 nan 0.000 0.488 86 L N 2.614 123.738 121.223 -0.165 0.000 2.127 86 L HA -0.020 4.325 4.340 0.008 0.000 0.211 86 L C 2.616 179.364 176.870 -0.204 0.000 1.089 86 L CA 1.334 56.120 54.840 -0.090 0.000 0.757 86 L CB -1.000 41.087 42.059 0.046 0.000 0.899 86 L HN 0.673 nan 8.230 nan 0.000 0.434 87 C N -1.639 117.372 119.300 -0.482 0.000 2.419 87 C HA 0.045 4.510 4.460 0.008 0.000 0.283 87 C C 2.813 177.590 174.990 -0.355 0.000 1.373 87 C CA 0.136 58.582 59.018 -0.953 0.000 1.781 87 C CB -2.233 24.909 27.740 -0.997 0.000 1.886 87 C HN 0.593 nan 8.230 nan 0.000 0.520 88 A N 0.135 122.881 122.820 -0.123 0.000 2.070 88 A HA -0.134 4.191 4.320 0.008 0.000 0.220 88 A C 2.258 179.834 177.584 -0.014 0.000 1.159 88 A CA 1.611 53.650 52.037 0.003 0.000 0.656 88 A CB -0.473 18.605 19.000 0.130 0.000 0.800 88 A HN 0.686 nan 8.150 nan 0.000 0.453 89 Q N 0.047 119.827 119.800 -0.033 0.000 2.451 89 Q HA 0.062 4.407 4.340 0.008 0.000 0.206 89 Q C 0.825 176.845 176.000 0.032 0.000 0.947 89 Q CA 0.357 56.167 55.803 0.011 0.000 0.937 89 Q CB -0.383 28.370 28.738 0.025 0.000 1.025 89 Q HN 0.520 nan 8.270 nan 0.000 0.511 90 S N 1.112 116.820 115.700 0.014 0.000 2.525 90 S HA 0.001 4.476 4.470 0.008 0.000 0.285 90 S C 0.806 175.436 174.600 0.050 0.000 1.283 90 S CA 0.080 58.320 58.200 0.066 0.000 1.072 90 S CB 0.397 63.643 63.200 0.076 0.000 0.867 90 S HN 0.130 nan 8.310 nan 0.000 0.492 91 Q N 2.172 122.008 119.800 0.061 0.000 2.171 91 Q HA 0.234 4.579 4.340 0.008 0.000 0.218 91 Q C -0.390 175.637 176.000 0.045 0.000 0.822 91 Q CA -0.030 55.802 55.803 0.048 0.000 0.987 91 Q CB 0.851 29.619 28.738 0.050 0.000 1.144 91 Q HN 0.744 nan 8.270 nan 0.000 0.494 92 Q N 0.986 120.817 119.800 0.053 0.000 2.331 92 Q HA 0.264 4.609 4.340 0.008 0.000 0.272 92 Q C -1.623 174.409 176.000 0.053 0.000 1.062 92 Q CA -0.358 55.473 55.803 0.046 0.000 0.806 92 Q CB 1.439 30.201 28.738 0.040 0.000 1.312 92 Q HN -0.162 nan 8.270 nan 0.000 0.431 93 D N 2.353 122.778 120.400 0.043 0.000 2.304 93 D HA 0.427 5.072 4.640 0.008 0.000 0.250 93 D C 0.237 176.564 176.300 0.046 0.000 1.107 93 D CA 0.247 54.273 54.000 0.044 0.000 0.885 93 D CB 1.357 42.177 40.800 0.033 0.000 1.192 93 D HN 0.682 nan 8.370 nan 0.000 0.436 94 G N 1.308 110.141 108.800 0.054 0.000 2.510 94 G HA2 0.326 4.291 3.960 0.008 0.000 0.280 94 G HA3 0.326 4.291 3.960 0.008 0.000 0.280 94 G C -1.465 173.460 174.900 0.042 0.000 1.386 94 G CA -0.612 44.518 45.100 0.050 0.000 1.047 94 G HN 0.359 nan 8.290 nan 0.000 0.527 95 P HA 0.198 nan 4.420 nan 0.000 0.261 95 P C 0.156 177.477 177.300 0.034 0.000 1.268 95 P CA -0.166 62.956 63.100 0.036 0.000 0.833 95 P CB 0.138 31.860 31.700 0.037 0.000 1.231 96 C N 0.981 120.304 119.300 0.039 0.000 2.534 96 C HA 0.584 5.049 4.460 0.008 0.000 0.385 96 C C 1.126 176.133 174.990 0.029 0.000 1.264 96 C CA 0.179 59.218 59.018 0.035 0.000 2.342 96 C CB 0.734 28.499 27.740 0.042 0.000 2.564 96 C HN 0.389 nan 8.230 nan 0.000 0.603 97 T N -0.799 113.769 114.554 0.023 0.000 2.838 97 T HA 0.456 4.811 4.350 0.008 0.000 0.292 97 T C -2.321 172.388 174.700 0.016 0.000 1.113 97 T CA -1.167 60.944 62.100 0.019 0.000 1.008 97 T CB 1.225 70.102 68.868 0.015 0.000 1.259 97 T HN 0.276 nan 8.240 nan 0.000 0.520 98 P HA 0.032 nan 4.420 nan 0.000 0.218 98 P C 1.539 178.844 177.300 0.008 0.000 1.148 98 P CA 0.843 63.949 63.100 0.010 0.000 0.822 98 P CB 0.115 31.819 31.700 0.007 0.000 0.784 99 R N -0.681 119.824 120.500 0.008 0.000 2.075 99 R HA -0.013 4.332 4.340 0.008 0.000 0.232 99 R C 0.883 177.187 176.300 0.007 0.000 1.126 99 R CA 0.922 57.026 56.100 0.006 0.000 0.963 99 R CB -0.039 30.265 30.300 0.006 0.000 0.858 99 R HN 0.218 nan 8.270 nan 0.000 0.435 100 R N -0.081 120.425 120.500 0.010 0.000 2.566 100 R HA 0.138 4.483 4.340 0.008 0.000 0.271 100 R C -1.566 174.743 176.300 0.015 0.000 1.071 100 R CA -0.682 55.424 56.100 0.011 0.000 0.915 100 R CB 0.287 30.593 30.300 0.010 0.000 1.228 100 R HN 0.030 nan 8.270 nan 0.000 0.449 101 C N 4.198 123.507 119.300 0.015 0.000 2.415 101 C HA 0.505 4.970 4.460 0.008 0.000 0.369 101 C C 0.352 175.358 174.990 0.027 0.000 1.279 101 C CA -0.517 58.513 59.018 0.021 0.000 1.886 101 C CB -0.597 27.151 27.740 0.014 0.000 2.468 101 C HN 0.690 nan 8.230 nan 0.000 0.553 102 L N 6.239 127.484 121.223 0.036 0.000 3.066 102 L HA 0.344 4.689 4.340 0.008 0.000 0.265 102 L C 2.001 178.907 176.870 0.060 0.000 1.232 102 L CA 0.715 55.581 54.840 0.043 0.000 1.031 102 L CB -0.233 41.849 42.059 0.038 0.000 1.379 102 L HN 1.042 nan 8.230 nan 0.000 0.563 103 G N -0.411 108.429 108.800 0.065 0.000 2.462 103 G HA2 -0.274 3.691 3.960 0.008 0.000 0.220 103 G HA3 -0.274 3.691 3.960 0.008 0.000 0.220 103 G C 1.452 176.430 174.900 0.131 0.000 1.121 103 G CA 1.156 46.310 45.100 0.090 0.000 0.758 103 G HN 0.523 nan 8.290 nan 0.000 0.559 104 S N -0.342 115.431 115.700 0.122 0.000 2.593 104 S HA 0.323 4.798 4.470 0.008 0.000 0.217 104 S C 0.844 175.543 174.600 0.165 0.000 0.966 104 S CA -0.490 57.806 58.200 0.160 0.000 0.914 104 S CB -0.117 63.151 63.200 0.114 0.000 0.776 104 S HN 0.136 nan 8.310 nan 0.000 0.523 105 L N 2.334 123.633 121.223 0.128 0.000 2.360 105 L HA 0.203 4.548 4.340 0.008 0.000 0.276 105 L C 1.467 178.426 176.870 0.147 0.000 1.121 105 L CA -0.398 54.508 54.840 0.110 0.000 0.845 105 L CB 1.056 43.156 42.059 0.069 0.000 1.143 105 L HN 0.081 nan 8.230 nan 0.000 0.452 106 V N 4.930 124.944 119.914 0.167 0.000 2.295 106 V HA -0.180 3.945 4.120 0.008 0.000 0.246 106 V C 0.871 176.996 176.094 0.051 0.000 1.049 106 V CA 1.382 63.807 62.300 0.209 0.000 1.024 106 V CB -0.253 31.690 31.823 0.200 0.000 0.648 106 V HN 0.525 nan 8.190 nan 0.000 0.447 107 L N 1.955 123.177 121.223 -0.002 0.000 2.319 107 L HA 0.531 4.876 4.340 0.008 0.000 0.281 107 L C -2.352 174.527 176.870 0.014 0.000 1.005 107 L CA -1.240 53.580 54.840 -0.034 0.000 0.828 107 L CB 1.468 43.461 42.059 -0.110 0.000 1.227 107 L HN 0.222 nan 8.230 nan 0.000 0.415 123 E N 0.151 120.356 120.200 0.007 0.000 2.112 123 E HA -0.095 4.260 4.350 0.008 0.000 0.190 123 E C 1.957 178.562 176.600 0.008 0.000 0.979 123 E CA 1.510 57.913 56.400 0.004 0.000 0.814 123 E CB -0.065 29.637 29.700 0.003 0.000 0.762 123 E HN 0.620 nan 8.360 nan 0.000 0.460 124 Q N 0.692 120.499 119.800 0.012 0.000 2.084 124 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 124 Q C 2.042 178.057 176.000 0.025 0.000 0.978 124 Q CA 1.270 57.084 55.803 0.017 0.000 0.844 124 Q CB -0.301 28.446 28.738 0.015 0.000 0.898 124 Q HN 0.394 nan 8.270 nan 0.000 0.426 125 L N -0.592 120.648 121.223 0.028 0.000 2.046 125 L HA -0.157 4.188 4.340 0.008 0.000 0.208 125 L C 2.063 178.956 176.870 0.039 0.000 1.077 125 L CA 1.084 55.952 54.840 0.048 0.000 0.747 125 L CB -0.251 41.842 42.059 0.057 0.000 0.896 125 L HN 0.386 nan 8.230 nan 0.000 0.432 126 L N -0.516 120.712 121.223 0.007 0.000 2.056 126 L HA -0.197 4.148 4.340 0.008 0.000 0.207 126 L C 2.874 179.735 176.870 -0.015 0.000 1.078 126 L CA 1.994 56.816 54.840 -0.030 0.000 0.749 126 L CB -0.455 41.585 42.059 -0.032 0.000 0.901 126 L HN 0.537 nan 8.230 nan 0.000 0.433 127 S N -1.795 113.910 115.700 0.009 0.000 2.402 127 S HA -0.232 4.243 4.470 0.008 0.000 0.229 127 S C 1.902 176.532 174.600 0.051 0.000 1.021 127 S CA 1.116 59.330 58.200 0.023 0.000 0.974 127 S CB -0.487 62.726 63.200 0.022 0.000 0.800 127 S HN 0.591 nan 8.310 nan 0.000 0.484 128 Q N 0.871 120.709 119.800 0.063 0.000 2.079 128 Q HA 0.089 4.434 4.340 0.008 0.000 0.200 128 Q C 2.643 178.737 176.000 0.156 0.000 0.974 128 Q CA 1.314 57.177 55.803 0.101 0.000 0.840 128 Q CB -0.496 28.295 28.738 0.089 0.000 0.898 128 Q HN 0.776 nan 8.270 nan 0.000 0.430 129 A N 1.330 124.218 122.820 0.113 0.000 1.858 129 A HA -0.205 4.120 4.320 0.008 0.000 0.216 129 A C 1.999 179.647 177.584 0.106 0.000 1.190 129 A CA 1.308 53.399 52.037 0.089 0.000 0.617 129 A CB -0.447 18.374 19.000 -0.299 0.000 0.827 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 R N -0.387 120.135 120.500 0.036 0.000 2.091 130 R HA -0.171 4.174 4.340 0.008 0.000 0.238 130 R C 2.110 178.480 176.300 0.116 0.000 1.136 130 R CA 1.573 57.704 56.100 0.052 0.000 0.959 130 R CB -0.552 29.757 30.300 0.014 0.000 0.856 130 R HN 0.770 nan 8.270 nan 0.000 0.437 131 D N 0.293 120.771 120.400 0.130 0.000 2.097 131 D HA -0.207 4.438 4.640 0.008 0.000 0.195 131 D C 1.771 178.191 176.300 0.199 0.000 0.989 131 D CA 1.117 55.204 54.000 0.146 0.000 0.827 131 D CB -0.035 40.846 40.800 0.135 0.000 0.966 131 D HN 0.132 nan 8.370 nan 0.000 0.456 132 F N 1.605 121.641 119.950 0.144 0.000 2.134 132 F HA -0.158 4.374 4.527 0.007 0.000 0.299 132 F C 2.215 178.158 175.800 0.239 0.000 1.097 132 F CA 0.978 59.101 58.000 0.204 0.000 1.264 132 F CB -0.278 38.852 39.000 0.218 0.000 1.001 132 F HN -0.072 nan 8.300 nan 0.000 0.479 133 I N 0.873 121.471 120.570 0.046 0.000 2.286 133 I HA -0.281 3.894 4.170 0.008 0.000 0.248 133 I C 1.899 178.063 176.117 0.079 0.000 1.115 133 I CA 1.121 62.448 61.300 0.043 0.000 1.392 133 I CB -1.601 36.533 38.000 0.225 0.000 1.065 133 I HN 0.222 nan 8.210 nan 0.000 0.418 134 N N 1.088 119.855 118.700 0.112 0.000 2.104 134 N HA -0.196 4.549 4.740 0.008 0.000 0.190 134 N C 1.822 177.272 175.510 -0.100 0.000 1.024 134 N CA 1.135 54.218 53.050 0.054 0.000 0.853 134 N CB -0.404 38.163 38.487 0.134 0.000 1.008 134 N HN 0.475 nan 8.380 nan 0.000 0.424 135 Q N -0.593 119.160 119.800 -0.079 0.000 2.061 135 Q HA -0.206 4.139 4.340 0.008 0.000 0.204 135 Q C 1.818 177.584 176.000 -0.390 0.000 0.984 135 Q CA 1.483 57.236 55.803 -0.083 0.000 0.846 135 Q CB -0.325 28.494 28.738 0.135 0.000 0.902 135 Q HN 0.487 nan 8.270 nan 0.000 0.421 136 Y N 0.038 119.873 120.300 -0.774 0.000 2.114 136 Y HA -0.291 4.263 4.550 0.007 0.000 0.284 136 Y C 1.784 177.166 175.900 -0.863 0.000 1.143 136 Y CA 1.637 59.031 58.100 -1.176 0.000 1.135 136 Y CB -0.474 37.370 38.460 -1.027 0.000 0.980 136 Y HN 0.081 nan 8.280 nan 0.000 0.499 137 Y N -0.523 119.388 120.300 -0.648 0.000 2.293 137 Y HA -0.194 4.362 4.550 0.009 0.000 0.291 137 Y C 2.799 178.369 175.900 -0.551 0.000 1.137 137 Y CA 1.624 59.321 58.100 -0.671 0.000 1.202 137 Y CB -0.526 37.421 38.460 -0.855 0.000 0.990 137 Y HN 0.083 nan 8.280 nan 0.000 0.537 138 S N -0.651 114.842 115.700 -0.345 0.000 2.382 138 S HA -0.206 4.269 4.470 0.008 0.000 0.228 138 S C 2.269 176.703 174.600 -0.276 0.000 1.027 138 S CA 1.424 59.481 58.200 -0.238 0.000 0.991 138 S CB -0.534 62.577 63.200 -0.149 0.000 0.823 138 S HN 0.643 nan 8.310 nan 0.000 0.469 139 S N 2.115 117.557 115.700 -0.429 0.000 2.423 139 S HA -0.023 4.452 4.470 0.008 0.000 0.231 139 S C 1.606 175.971 174.600 -0.391 0.000 1.014 139 S CA 0.943 58.920 58.200 -0.373 0.000 0.965 139 S CB -0.727 62.153 63.200 -0.533 0.000 0.785 139 S HN 0.721 nan 8.310 nan 0.000 0.495 140 I N -3.045 117.188 120.570 -0.562 0.000 3.928 140 I HA 0.404 4.579 4.170 0.008 0.000 0.335 140 I C -0.295 175.661 176.117 -0.269 0.000 1.325 140 I CA -0.506 60.531 61.300 -0.439 0.000 1.107 140 I CB -0.052 37.580 38.000 -0.615 0.000 1.014 140 I HN -0.121 nan 8.210 nan 0.000 0.400 141 K N 1.926 122.191 120.400 -0.224 0.000 3.117 141 K HA -0.143 4.182 4.320 0.008 0.000 0.269 141 K C -0.141 176.407 176.600 -0.087 0.000 1.098 141 K CA 0.477 56.686 56.287 -0.130 0.000 0.785 141 K CB -1.803 30.640 32.500 -0.094 0.000 1.242 141 K HN 0.564 nan 8.250 nan 0.000 0.491 142 R N -0.367 120.086 120.500 -0.078 0.000 2.690 142 R HA 0.098 4.443 4.340 0.008 0.000 0.419 142 R C 0.115 176.449 176.300 0.056 0.000 1.090 142 R CA -0.279 55.838 56.100 0.027 0.000 1.064 142 R CB 0.947 31.318 30.300 0.118 0.000 1.391 142 R HN 0.176 nan 8.270 nan 0.000 0.586 143 S N -0.175 115.519 115.700 -0.011 0.000 2.510 143 S HA 0.341 4.816 4.470 0.008 0.000 0.279 143 S C 1.315 175.998 174.600 0.139 0.000 1.284 143 S CA 1.286 59.505 58.200 0.032 0.000 1.059 143 S CB 0.456 63.644 63.200 -0.021 0.000 0.901 143 S HN 0.736 nan 8.310 nan 0.000 0.491 144 G N 3.230 112.215 108.800 0.307 0.000 2.195 144 G HA2 -0.273 3.692 3.960 0.008 0.000 0.246 144 G HA3 -0.273 3.692 3.960 0.008 0.000 0.246 144 G C 0.272 175.182 174.900 0.018 0.000 0.984 144 G CA 0.338 45.489 45.100 0.084 0.000 0.633 144 G HN 1.589 nan 8.290 nan 0.000 0.525 145 S N -0.318 115.411 115.700 0.049 0.000 2.624 145 S HA 0.519 4.994 4.470 0.008 0.000 0.263 145 S C 1.259 175.836 174.600 -0.038 0.000 1.287 145 S CA 0.576 58.782 58.200 0.010 0.000 0.990 145 S CB 1.588 64.814 63.200 0.043 0.000 0.950 145 S HN 0.220 nan 8.310 nan 0.000 0.561 146 Q N 0.699 120.482 119.800 -0.028 0.000 2.096 146 Q HA -0.158 4.186 4.340 0.008 0.000 0.204 146 Q C 2.468 178.435 176.000 -0.054 0.000 0.982 146 Q CA 1.987 57.765 55.803 -0.041 0.000 0.850 146 Q CB -0.959 27.768 28.738 -0.017 0.000 0.901 146 Q HN 0.945 nan 8.270 nan 0.000 0.422 147 A N -0.269 122.541 122.820 -0.018 0.000 1.933 147 A HA -0.220 4.105 4.320 0.008 0.000 0.218 147 A C 1.912 179.362 177.584 -0.224 0.000 1.175 147 A CA 1.714 53.756 52.037 0.007 0.000 0.628 147 A CB -0.924 18.179 19.000 0.171 0.000 0.814 147 A HN 0.604 nan 8.150 nan 0.000 0.444 148 H N -0.606 118.082 119.070 -0.635 0.000 2.321 148 H HA -0.101 4.460 4.556 0.009 0.000 0.300 148 H C 1.825 176.823 175.328 -0.549 0.000 1.087 148 H CA 1.309 56.658 56.048 -1.163 0.000 1.319 148 H CB 0.137 29.411 29.762 -0.813 0.000 1.379 148 H HN 0.476 nan 8.280 nan 0.000 0.501 149 E N 0.623 120.600 120.200 -0.372 0.000 2.152 149 E HA -0.134 4.221 4.350 0.008 0.000 0.192 149 E C 2.074 178.563 176.600 -0.185 0.000 0.983 149 E CA 0.625 56.836 56.400 -0.315 0.000 0.818 149 E CB -0.045 29.518 29.700 -0.228 0.000 0.758 149 E HN 0.678 nan 8.360 nan 0.000 0.467 150 E N 0.661 120.782 120.200 -0.130 0.000 2.072 150 E HA -0.178 4.177 4.350 0.008 0.000 0.191 150 E C 2.190 178.769 176.600 -0.036 0.000 0.985 150 E CA 0.757 57.120 56.400 -0.062 0.000 0.801 150 E CB -0.003 29.683 29.700 -0.024 0.000 0.750 150 E HN -0.077 nan 8.360 nan 0.000 0.452 151 R N 1.207 121.686 120.500 -0.034 0.000 2.081 151 R HA -0.110 4.235 4.340 0.008 0.000 0.235 151 R C 2.157 178.466 176.300 0.015 0.000 1.131 151 R CA 1.179 57.309 56.100 0.050 0.000 0.960 151 R CB -0.668 29.741 30.300 0.180 0.000 0.856 151 R HN 0.141 nan 8.270 nan 0.000 0.436 152 L N 0.202 121.392 121.223 -0.055 0.000 1.990 152 L HA -0.281 4.064 4.340 0.008 0.000 0.213 152 L C 2.629 179.456 176.870 -0.072 0.000 1.072 152 L CA 1.963 56.756 54.840 -0.078 0.000 0.755 152 L CB -0.521 41.439 42.059 -0.165 0.000 0.889 152 L HN 0.376 nan 8.230 nan 0.000 0.432 153 Q N -0.742 119.016 119.800 -0.070 0.000 2.124 153 Q HA -0.249 4.096 4.340 0.008 0.000 0.202 153 Q C 2.164 178.150 176.000 -0.023 0.000 0.977 153 Q CA 1.388 57.161 55.803 -0.049 0.000 0.850 153 Q CB -0.069 28.642 28.738 -0.046 0.000 0.901 153 Q HN 0.473 nan 8.270 nan 0.000 0.429 154 E N -0.008 120.189 120.200 -0.005 0.000 2.150 154 E HA -0.141 4.214 4.350 0.008 0.000 0.193 154 E C 1.930 178.547 176.600 0.029 0.000 0.985 154 E CA 0.732 57.148 56.400 0.027 0.000 0.814 154 E CB 0.298 30.031 29.700 0.055 0.000 0.752 154 E HN 0.144 nan 8.360 nan 0.000 0.466 155 V N 2.248 122.154 119.914 -0.014 0.000 2.270 155 V HA -0.257 3.868 4.120 0.008 0.000 0.245 155 V C 2.253 178.285 176.094 -0.104 0.000 1.043 155 V CA 2.216 64.455 62.300 -0.102 0.000 1.014 155 V CB -0.582 31.079 31.823 -0.270 0.000 0.645 155 V HN 0.382 nan 8.190 nan 0.000 0.447 156 E N 1.373 121.522 120.200 -0.085 0.000 2.153 156 E HA -0.206 4.149 4.350 0.008 0.000 0.194 156 E C 2.191 178.780 176.600 -0.018 0.000 0.988 156 E CA 1.476 57.842 56.400 -0.057 0.000 0.811 156 E CB -0.458 29.211 29.700 -0.052 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.466 157 A N 1.881 124.699 122.820 -0.003 0.000 1.930 157 A HA -0.201 4.124 4.320 0.008 0.000 0.217 157 A C 2.089 179.696 177.584 0.038 0.000 1.175 157 A CA 1.345 53.392 52.037 0.016 0.000 0.627 157 A CB -0.354 18.657 19.000 0.019 0.000 0.815 157 A HN 0.201 nan 8.150 nan 0.000 0.443 158 E N -0.339 119.897 120.200 0.059 0.000 2.051 158 E HA -0.123 4.232 4.350 0.008 0.000 0.192 158 E C 2.085 178.739 176.600 0.090 0.000 0.991 158 E CA 1.417 57.878 56.400 0.101 0.000 0.799 158 E CB -0.195 29.608 29.700 0.173 0.000 0.748 158 E HN 0.403 nan 8.360 nan 0.000 0.449 159 V N 1.406 121.360 119.914 0.068 0.000 2.295 159 V HA -0.272 3.853 4.120 0.008 0.000 0.246 159 V C 2.420 178.536 176.094 0.036 0.000 1.049 159 V CA 1.788 64.121 62.300 0.055 0.000 1.024 159 V CB -0.814 31.023 31.823 0.023 0.000 0.648 159 V HN 0.299 nan 8.190 nan 0.000 0.447 160 A N 0.677 123.510 122.820 0.023 0.000 1.948 160 A HA -0.262 4.063 4.320 0.008 0.000 0.220 160 A C 2.481 180.080 177.584 0.024 0.000 1.177 160 A CA 2.787 54.835 52.037 0.018 0.000 0.636 160 A CB -0.640 18.367 19.000 0.011 0.000 0.815 160 A HN 0.720 nan 8.150 nan 0.000 0.449 161 S N -2.198 113.522 115.700 0.034 0.000 2.483 161 S HA -0.011 4.464 4.470 0.008 0.000 0.221 161 S C 1.575 176.201 174.600 0.042 0.000 1.030 161 S CA 1.306 59.527 58.200 0.036 0.000 0.925 161 S CB -0.366 62.857 63.200 0.038 0.000 0.795 161 S HN 0.806 nan 8.310 nan 0.000 0.511 162 T N -3.934 110.652 114.554 0.053 0.000 2.959 162 T HA 0.536 4.891 4.350 0.008 0.000 0.254 162 T C 1.632 176.359 174.700 0.045 0.000 1.003 162 T CA 0.823 62.957 62.100 0.057 0.000 0.950 162 T CB 0.137 69.056 68.868 0.085 0.000 1.090 162 T HN 1.193 nan 8.240 nan 0.000 0.503 163 G N 0.413 109.238 108.800 0.042 0.000 2.199 163 G HA2 -0.199 3.766 3.960 0.008 0.000 0.254 163 G HA3 -0.199 3.766 3.960 0.008 0.000 0.254 163 G C 0.186 175.106 174.900 0.033 0.000 0.982 163 G CA 0.517 45.636 45.100 0.032 0.000 0.632 163 G HN 0.975 nan 8.290 nan 0.000 0.529 164 T N -1.142 113.436 114.554 0.040 0.000 2.778 164 T HA 0.727 5.082 4.350 0.008 0.000 0.293 164 T C -1.044 173.713 174.700 0.094 0.000 1.144 164 T CA 0.312 62.421 62.100 0.014 0.000 1.010 164 T CB 1.614 70.409 68.868 -0.122 0.000 1.325 164 T HN 1.399 nan 8.240 nan 0.000 0.515 165 Y N -0.732 119.443 120.300 -0.208 0.000 2.728 165 Y HA 0.790 5.344 4.550 0.008 0.000 0.330 165 Y C -1.135 174.525 175.900 -0.401 0.000 1.234 165 Y CA -1.175 56.829 58.100 -0.160 0.000 1.070 165 Y CB 0.954 39.403 38.460 -0.019 0.000 1.300 165 Y HN 0.651 nan 8.280 nan 0.000 0.467 166 H N 0.975 120.011 119.070 -0.057 0.000 2.768 166 H HA 0.557 5.118 4.556 0.008 0.000 0.371 166 H C -1.188 174.133 175.328 -0.011 0.000 1.151 166 H CA -0.838 55.132 56.048 -0.130 0.000 1.165 166 H CB 2.586 32.338 29.762 -0.016 0.000 1.722 166 H HN 0.614 nan 8.280 nan 0.000 0.543 167 L N 2.066 123.338 121.223 0.081 0.000 2.334 167 L HA 0.392 4.737 4.340 0.008 0.000 0.277 167 L C 0.979 177.912 176.870 0.106 0.000 1.075 167 L CA -0.683 54.233 54.840 0.127 0.000 0.804 167 L CB 0.891 43.001 42.059 0.085 0.000 1.174 167 L HN 0.335 nan 8.230 nan 0.000 0.438 168 R N 1.294 121.839 120.500 0.075 0.000 2.694 168 R HA -0.018 4.327 4.340 0.008 0.000 0.268 168 R C 1.172 177.465 176.300 -0.012 0.000 1.061 168 R CA -0.232 55.880 56.100 0.020 0.000 1.133 168 R CB 0.704 30.991 30.300 -0.022 0.000 1.020 168 R HN 0.701 nan 8.270 nan 0.000 0.475 169 E N 1.368 121.562 120.200 -0.010 0.000 2.065 169 E HA -0.292 4.063 4.350 0.008 0.000 0.201 169 E C 1.516 178.101 176.600 -0.025 0.000 1.016 169 E CA 2.421 58.809 56.400 -0.020 0.000 0.818 169 E CB 0.029 29.722 29.700 -0.013 0.000 0.749 169 E HN 0.689 nan 8.360 nan 0.000 0.453 170 S N -0.169 115.513 115.700 -0.030 0.000 2.423 170 S HA -0.142 4.333 4.470 0.008 0.000 0.231 170 S C 1.731 176.314 174.600 -0.028 0.000 1.014 170 S CA 1.167 59.371 58.200 0.007 0.000 0.965 170 S CB -0.220 63.019 63.200 0.065 0.000 0.785 170 S HN 0.347 nan 8.310 nan 0.000 0.495 171 E N 0.790 120.858 120.200 -0.220 0.000 2.106 171 E HA -0.049 4.306 4.350 0.008 0.000 0.192 171 E C 1.984 178.711 176.600 0.211 0.000 0.984 171 E CA 1.049 57.364 56.400 -0.141 0.000 0.806 171 E CB -0.306 29.316 29.700 -0.130 0.000 0.750 171 E HN 0.432 nan 8.360 nan 0.000 0.458 172 L N 0.815 122.069 121.223 0.051 0.000 2.017 172 L HA -0.170 4.175 4.340 0.008 0.000 0.208 172 L C 2.210 179.069 176.870 -0.020 0.000 1.073 172 L CA 1.448 56.258 54.840 -0.051 0.000 0.745 172 L CB -0.450 41.522 42.059 -0.145 0.000 0.894 172 L HN -0.053 nan 8.230 nan 0.000 0.432 173 V N -0.302 119.628 119.914 0.027 0.000 2.255 173 V HA -0.348 3.777 4.120 0.008 0.000 0.247 173 V C 2.362 178.546 176.094 0.150 0.000 1.051 173 V CA 2.323 64.652 62.300 0.050 0.000 1.018 173 V CB -1.055 30.801 31.823 0.054 0.000 0.641 173 V HN 0.583 nan 8.190 nan 0.000 0.445 174 F N 2.050 122.080 119.950 0.134 0.000 2.095 174 F HA -0.078 4.453 4.527 0.007 0.000 0.298 174 F C 2.170 178.107 175.800 0.228 0.000 1.104 174 F CA 1.865 59.997 58.000 0.219 0.000 1.232 174 F CB -0.912 38.288 39.000 0.332 0.000 0.987 174 F HN 0.121 nan 8.300 nan 0.000 0.475 175 G N -0.338 108.551 108.800 0.149 0.000 2.408 175 G HA2 -0.171 3.794 3.960 0.008 0.000 0.217 175 G HA3 -0.171 3.794 3.960 0.008 0.000 0.217 175 G C 1.811 176.576 174.900 -0.225 0.000 1.150 175 G CA 0.765 45.841 45.100 -0.041 0.000 0.776 175 G HN 0.648 nan 8.290 nan 0.000 0.542 176 A N 0.967 123.684 122.820 -0.171 0.000 1.877 176 A HA -0.016 4.309 4.320 0.008 0.000 0.216 176 A C 2.303 179.869 177.584 -0.030 0.000 1.186 176 A CA 1.973 53.914 52.037 -0.160 0.000 0.620 176 A CB -0.367 18.569 19.000 -0.106 0.000 0.822 176 A HN 0.370 nan 8.150 nan 0.000 0.443 177 K N -1.119 119.306 120.400 0.042 0.000 2.097 177 K HA -0.187 4.138 4.320 0.008 0.000 0.206 177 K C 2.367 179.014 176.600 0.078 0.000 1.049 177 K CA 1.599 58.017 56.287 0.220 0.000 0.933 177 K CB -0.124 32.557 32.500 0.301 0.000 0.717 177 K HN 0.459 nan 8.250 nan 0.000 0.442 178 Q N 0.672 120.331 119.800 -0.235 0.000 2.079 178 Q HA -0.071 4.274 4.340 0.008 0.000 0.200 178 Q C 1.895 177.726 176.000 -0.282 0.000 0.974 178 Q CA 1.730 57.289 55.803 -0.406 0.000 0.840 178 Q CB -0.223 28.126 28.738 -0.650 0.000 0.898 178 Q HN 0.330 nan 8.270 nan 0.000 0.430 179 A N -0.555 122.093 122.820 -0.287 0.000 1.940 179 A HA -0.200 4.125 4.320 0.008 0.000 0.219 179 A C 1.821 179.368 177.584 -0.062 0.000 1.176 179 A CA 1.570 53.374 52.037 -0.389 0.000 0.631 179 A CB -1.178 17.260 19.000 -0.938 0.000 0.814 179 A HN 0.719 nan 8.150 nan 0.000 0.446 180 W N 0.793 122.065 121.300 -0.046 0.000 2.407 180 W HA -0.078 4.585 4.660 0.006 0.000 0.305 180 W C 2.316 178.810 176.519 -0.041 0.000 1.196 180 W CA 1.342 58.739 57.345 0.086 0.000 1.311 180 W CB -0.668 28.843 29.460 0.085 0.000 1.135 180 W HN 0.356 nan 8.180 nan 0.000 0.514 181 R N 0.382 120.795 120.500 -0.145 0.000 2.117 181 R HA -0.203 4.142 4.340 0.008 0.000 0.243 181 R C 1.557 177.695 176.300 -0.270 0.000 1.143 181 R CA 1.901 57.711 56.100 -0.484 0.000 0.968 181 R CB -0.591 29.113 30.300 -0.994 0.000 0.863 181 R HN 0.095 nan 8.270 nan 0.000 0.444 182 N N 0.236 118.828 118.700 -0.181 0.000 2.467 182 N HA 0.012 4.757 4.740 0.008 0.000 0.184 182 N C -0.369 175.094 175.510 -0.079 0.000 1.106 182 N CA 0.672 53.639 53.050 -0.138 0.000 0.892 182 N CB 0.370 38.775 38.487 -0.136 0.000 0.969 182 N HN 0.180 nan 8.380 nan 0.000 0.454 183 A N 1.912 124.736 122.820 0.005 0.000 2.475 183 A HA 0.257 4.582 4.320 0.008 0.000 0.293 183 A C -1.301 176.277 177.584 -0.010 0.000 1.252 183 A CA -0.967 51.088 52.037 0.029 0.000 0.920 183 A CB 0.334 19.416 19.000 0.136 0.000 1.125 183 A HN -0.000 nan 8.150 nan 0.000 0.528 184 P HA -0.090 nan 4.420 nan 0.000 0.222 184 P C 1.110 178.377 177.300 -0.055 0.000 1.147 184 P CA 1.089 64.144 63.100 -0.077 0.000 0.790 184 P CB 0.188 31.808 31.700 -0.133 0.000 0.780 185 R N -2.268 118.175 120.500 -0.096 0.000 2.334 185 R HA 0.157 4.502 4.340 0.008 0.000 0.216 185 R C 0.167 176.480 176.300 0.022 0.000 0.905 185 R CA -0.142 55.914 56.100 -0.074 0.000 1.064 185 R CB -0.242 29.867 30.300 -0.318 0.000 1.046 185 R HN 0.169 nan 8.270 nan 0.000 0.508 186 C N 0.466 119.775 119.300 0.014 0.000 2.265 186 C HA 0.230 4.695 4.460 0.008 0.000 0.332 186 C C 1.894 176.852 174.990 -0.053 0.000 1.248 186 C CA -0.669 58.377 59.018 0.046 0.000 1.727 186 C CB 0.575 28.416 27.740 0.170 0.000 2.348 186 C HN 0.263 nan 8.230 nan 0.000 0.519 187 V N 6.026 125.854 119.914 -0.142 0.000 3.306 187 V HA 0.167 4.292 4.120 0.008 0.000 0.264 187 V C 1.921 178.033 176.094 0.030 0.000 1.149 187 V CA 2.193 64.304 62.300 -0.314 0.000 1.143 187 V CB -0.175 31.480 31.823 -0.281 0.000 0.767 187 V HN 1.090 nan 8.190 nan 0.000 0.476 188 G N -0.689 108.169 108.800 0.097 0.000 3.181 188 G HA2 -0.032 3.933 3.960 0.008 0.000 0.219 188 G HA3 -0.032 3.933 3.960 0.008 0.000 0.219 188 G C 1.356 176.313 174.900 0.096 0.000 1.182 188 G CA -0.244 44.939 45.100 0.138 0.000 0.791 188 G HN 0.448 nan 8.290 nan 0.000 0.537 189 R N -0.417 120.054 120.500 -0.049 0.000 2.285 189 R HA 0.052 4.397 4.340 0.008 0.000 0.213 189 R C 2.099 177.996 176.300 -0.672 0.000 1.068 189 R CA 0.168 55.957 56.100 -0.519 0.000 1.004 189 R CB -0.198 29.752 30.300 -0.583 0.000 0.873 189 R HN 0.436 nan 8.270 nan 0.000 0.467 190 I N 1.179 121.540 120.570 -0.348 0.000 2.423 190 I HA -0.282 3.893 4.170 0.008 0.000 0.254 190 I C 1.506 177.556 176.117 -0.112 0.000 1.151 190 I CA 1.602 62.864 61.300 -0.064 0.000 1.421 190 I CB 0.119 38.166 38.000 0.079 0.000 1.079 190 I HN 0.107 nan 8.210 nan 0.000 0.431 191 Q N 0.257 119.936 119.800 -0.202 0.000 2.403 191 Q HA -0.091 4.254 4.340 0.008 0.000 0.203 191 Q C 1.651 177.267 176.000 -0.641 0.000 0.932 191 Q CA 0.509 56.176 55.803 -0.226 0.000 0.945 191 Q CB -0.417 28.349 28.738 0.047 0.000 1.045 191 Q HN 0.838 nan 8.270 nan 0.000 0.511 192 W N -0.036 120.648 121.300 -1.027 0.000 2.331 192 W HA -0.106 4.561 4.660 0.011 0.000 0.291 192 W C 1.117 177.335 176.519 -0.501 0.000 1.214 192 W CA 1.189 57.737 57.345 -1.328 0.000 1.228 192 W CB -1.117 27.747 29.460 -0.992 0.000 1.135 192 W HN 0.088 nan 8.180 nan 0.000 0.537 193 G N 1.072 109.117 108.800 -1.259 0.000 2.813 193 G HA2 -0.108 3.857 3.960 0.008 0.000 0.209 193 G HA3 -0.108 3.857 3.960 0.008 0.000 0.209 193 G C 0.786 175.451 174.900 -0.392 0.000 1.150 193 G CA -0.184 44.295 45.100 -1.034 0.000 0.785 193 G HN 0.079 nan 8.290 nan 0.000 0.535 194 K N 0.543 120.809 120.400 -0.223 0.000 2.356 194 K HA 0.437 4.762 4.320 0.008 0.000 0.243 194 K C -1.690 175.013 176.600 0.171 0.000 1.072 194 K CA -0.552 55.727 56.287 -0.014 0.000 1.014 194 K CB 0.629 33.150 32.500 0.036 0.000 1.523 194 K HN 0.141 nan 8.250 nan 0.000 0.455 195 L N 2.704 124.010 121.223 0.139 0.000 2.470 195 L HA 0.296 4.641 4.340 0.008 0.000 0.268 195 L C -1.234 175.637 176.870 0.000 0.000 0.964 195 L CA -0.450 54.496 54.840 0.177 0.000 0.839 195 L CB 2.007 44.261 42.059 0.325 0.000 1.276 195 L HN 0.281 nan 8.230 nan 0.000 0.403 196 Q N 3.232 122.978 119.800 -0.089 0.000 2.349 196 Q HA 0.491 4.836 4.340 0.008 0.000 0.254 196 Q C -1.464 174.201 176.000 -0.559 0.000 0.980 196 Q CA -0.104 55.480 55.803 -0.365 0.000 0.924 196 Q CB 1.095 29.561 28.738 -0.454 0.000 1.209 196 Q HN 0.530 nan 8.270 nan 0.000 0.445 197 V N 6.342 125.962 119.914 -0.490 0.000 2.348 197 V HA 0.336 4.461 4.120 0.008 0.000 0.270 197 V C -0.521 175.262 176.094 -0.518 0.000 1.037 197 V CA -0.439 61.633 62.300 -0.379 0.000 0.872 197 V CB -0.020 31.683 31.823 -0.199 0.000 1.002 197 V HN 0.604 nan 8.190 nan 0.000 0.464 198 F N 2.827 122.657 119.950 -0.200 0.000 2.411 198 F HA 0.350 4.879 4.527 0.004 0.000 0.355 198 F C 0.613 176.249 175.800 -0.272 0.000 1.117 198 F CA -0.803 57.065 58.000 -0.220 0.000 1.139 198 F CB 0.846 39.719 39.000 -0.211 0.000 1.120 198 F HN 0.393 nan 8.300 nan 0.000 0.493 199 D N 3.202 123.564 120.400 -0.063 0.000 2.365 199 D HA 0.389 5.034 4.640 0.008 0.000 0.237 199 D C -0.077 176.060 176.300 -0.271 0.000 1.190 199 D CA 0.039 53.938 54.000 -0.168 0.000 0.867 199 D CB 1.189 41.928 40.800 -0.101 0.000 1.050 199 D HN 0.626 nan 8.370 nan 0.000 0.491 200 A N 4.632 127.128 122.820 -0.540 0.000 2.793 200 A HA 0.175 4.500 4.320 0.008 0.000 0.301 200 A C 1.386 178.673 177.584 -0.496 0.000 1.172 200 A CA -0.429 51.062 52.037 -0.909 0.000 0.973 200 A CB 0.016 17.850 19.000 -1.943 0.000 1.164 200 A HN 0.536 nan 8.150 nan 0.000 0.542 201 R N 0.455 120.807 120.500 -0.247 0.000 2.339 201 R HA -0.052 4.293 4.340 0.008 0.000 0.199 201 R C 0.566 176.836 176.300 -0.051 0.000 1.018 201 R CA 1.087 57.121 56.100 -0.109 0.000 1.036 201 R CB 0.085 30.377 30.300 -0.013 0.000 0.899 201 R HN 0.662 nan 8.270 nan 0.000 0.473 202 D N -0.738 119.647 120.400 -0.025 0.000 2.354 202 D HA -0.067 4.578 4.640 0.008 0.000 0.209 202 D C 0.469 176.843 176.300 0.124 0.000 1.015 202 D CA -0.243 53.793 54.000 0.061 0.000 0.867 202 D CB -0.506 40.351 40.800 0.095 0.000 0.933 202 D HN -0.018 nan 8.370 nan 0.000 0.520 203 C N 1.903 121.272 119.300 0.115 0.000 2.596 203 C HA 0.307 4.772 4.460 0.008 0.000 0.414 203 C C 1.627 176.789 174.990 0.286 0.000 1.396 203 C CA 0.686 59.859 59.018 0.257 0.000 1.698 203 C CB -0.764 27.163 27.740 0.312 0.000 2.572 203 C HN 0.477 nan 8.230 nan 0.000 0.604 204 S N 2.582 118.484 115.700 0.336 0.000 2.780 204 S HA 0.321 4.796 4.470 0.008 0.000 0.248 204 S C -0.031 174.736 174.600 0.278 0.000 1.036 204 S CA 0.247 58.660 58.200 0.355 0.000 1.061 204 S CB -0.182 63.152 63.200 0.222 0.000 1.037 204 S HN 1.276 nan 8.310 nan 0.000 0.584 205 S N -0.396 115.472 115.700 0.280 0.000 2.596 205 S HA 0.810 5.285 4.470 0.008 0.000 0.270 205 S C 0.829 175.525 174.600 0.160 0.000 1.155 205 S CA -0.279 58.023 58.200 0.170 0.000 0.827 205 S CB 0.935 64.212 63.200 0.129 0.000 1.130 205 S HN 0.529 nan 8.310 nan 0.000 0.467 206 A N 0.725 123.613 122.820 0.112 0.000 1.930 206 A HA -0.055 4.270 4.320 0.008 0.000 0.217 206 A C 2.118 179.708 177.584 0.010 0.000 1.175 206 A CA 2.159 54.258 52.037 0.102 0.000 0.627 206 A CB -1.230 17.890 19.000 0.200 0.000 0.815 206 A HN 0.905 nan 8.150 nan 0.000 0.443 207 Q N 0.251 120.131 119.800 0.133 0.000 2.084 207 Q HA -0.206 4.139 4.340 0.008 0.000 0.202 207 Q C 1.903 177.907 176.000 0.007 0.000 0.978 207 Q CA 2.394 58.239 55.803 0.070 0.000 0.844 207 Q CB -0.397 28.457 28.738 0.193 0.000 0.898 207 Q HN 0.749 nan 8.270 nan 0.000 0.426 208 E N -0.844 119.402 120.200 0.077 0.000 2.106 208 E HA -0.177 4.178 4.350 0.008 0.000 0.192 208 E C 1.929 178.653 176.600 0.206 0.000 0.984 208 E CA 1.180 57.645 56.400 0.109 0.000 0.806 208 E CB -0.111 29.702 29.700 0.187 0.000 0.750 208 E HN 0.460 nan 8.360 nan 0.000 0.458 209 M N -0.149 119.549 119.600 0.163 0.000 2.106 209 M HA -0.177 4.308 4.480 0.008 0.000 0.259 209 M C 2.096 178.444 176.300 0.080 0.000 1.068 209 M CA 1.364 56.718 55.300 0.090 0.000 1.100 209 M CB -0.355 32.091 32.600 -0.257 0.000 1.351 209 M HN 0.205 nan 8.290 nan 0.000 0.404 210 F N 1.219 120.964 119.950 -0.342 0.000 2.069 210 F HA -0.216 4.317 4.527 0.011 0.000 0.298 210 F C 2.372 178.056 175.800 -0.193 0.000 1.113 210 F CA 2.049 59.778 58.000 -0.452 0.000 1.214 210 F CB -0.938 37.446 39.000 -1.026 0.000 0.978 210 F HN 0.061 nan 8.300 nan 0.000 0.474 211 T N -0.206 114.195 114.554 -0.255 0.000 2.635 211 T HA -0.292 4.063 4.350 0.008 0.000 0.267 211 T C 1.763 176.302 174.700 -0.270 0.000 1.040 211 T CA 2.121 64.031 62.100 -0.318 0.000 1.156 211 T CB -0.933 67.786 68.868 -0.248 0.000 0.863 211 T HN 0.287 nan 8.240 nan 0.000 0.430 212 Y N 0.960 121.210 120.300 -0.084 0.000 2.151 212 Y HA -0.076 4.478 4.550 0.007 0.000 0.284 212 Y C 2.259 178.108 175.900 -0.085 0.000 1.166 212 Y CA 0.565 58.629 58.100 -0.061 0.000 1.163 212 Y CB -0.615 37.907 38.460 0.103 0.000 0.974 212 Y HN 0.229 nan 8.280 nan 0.000 0.511 213 I N -1.890 118.745 120.570 0.108 0.000 2.315 213 I HA -0.323 3.852 4.170 0.008 0.000 0.248 213 I C 2.314 178.366 176.117 -0.108 0.000 1.117 213 I CA 0.829 62.135 61.300 0.010 0.000 1.404 213 I CB -0.456 37.549 38.000 0.008 0.000 1.071 213 I HN 0.246 nan 8.210 nan 0.000 0.419 214 C N 0.757 119.882 119.300 -0.291 0.000 2.429 214 C HA -0.132 4.333 4.460 0.008 0.000 0.277 214 C C 2.633 177.520 174.990 -0.171 0.000 1.262 214 C CA 0.859 59.693 59.018 -0.306 0.000 1.733 214 C CB -1.367 26.059 27.740 -0.524 0.000 2.010 214 C HN 0.545 nan 8.230 nan 0.000 0.483 215 N N -0.022 118.567 118.700 -0.186 0.000 2.120 215 N HA -0.142 4.603 4.740 0.008 0.000 0.188 215 N C 1.425 176.834 175.510 -0.169 0.000 1.024 215 N CA 1.525 54.461 53.050 -0.190 0.000 0.852 215 N CB -0.841 37.480 38.487 -0.278 0.000 1.003 215 N HN 0.754 nan 8.380 nan 0.000 0.424 216 H N 0.536 119.452 119.070 -0.257 0.000 2.290 216 H HA 0.027 4.590 4.556 0.010 0.000 0.298 216 H C 2.119 177.453 175.328 0.011 0.000 1.087 216 H CA 1.738 57.689 56.048 -0.161 0.000 1.291 216 H CB -0.128 29.588 29.762 -0.077 0.000 1.369 216 H HN 0.092 nan 8.280 nan 0.000 0.492 217 I N 0.639 121.347 120.570 0.230 0.000 2.163 217 I HA -0.299 3.876 4.170 0.008 0.000 0.243 217 I C 2.495 178.675 176.117 0.105 0.000 1.085 217 I CA 1.569 62.966 61.300 0.162 0.000 1.347 217 I CB -0.297 37.728 38.000 0.040 0.000 1.044 217 I HN 0.328 nan 8.210 nan 0.000 0.408 218 K N -0.118 120.311 120.400 0.048 0.000 2.032 218 K HA -0.257 4.068 4.320 0.008 0.000 0.209 218 K C 2.245 178.883 176.600 0.064 0.000 1.048 218 K CA 1.980 58.286 56.287 0.033 0.000 0.927 218 K CB -0.427 32.072 32.500 -0.003 0.000 0.712 218 K HN 0.278 nan 8.250 nan 0.000 0.441 219 Y N 1.069 121.355 120.300 -0.022 0.000 2.145 219 Y HA -0.243 4.308 4.550 0.003 0.000 0.286 219 Y C 2.172 178.108 175.900 0.060 0.000 1.145 219 Y CA 1.605 59.722 58.100 0.028 0.000 1.148 219 Y CB -0.216 38.283 38.460 0.066 0.000 0.981 219 Y HN 0.056 nan 8.280 nan 0.000 0.507 220 A N -0.891 122.058 122.820 0.214 0.000 1.930 220 A HA -0.123 4.202 4.320 0.008 0.000 0.217 220 A C 2.167 179.807 177.584 0.094 0.000 1.175 220 A CA 2.062 54.203 52.037 0.174 0.000 0.627 220 A CB -1.167 17.967 19.000 0.223 0.000 0.815 220 A HN 0.507 nan 8.150 nan 0.000 0.443 221 T N -0.328 114.275 114.554 0.081 0.000 2.770 221 T HA -0.071 4.284 4.350 0.008 0.000 0.263 221 T C 1.088 175.794 174.700 0.011 0.000 1.039 221 T CA 1.125 63.266 62.100 0.068 0.000 1.142 221 T CB -0.377 68.529 68.868 0.065 0.000 0.868 221 T HN 0.609 nan 8.240 nan 0.000 0.435 222 N N 1.089 119.765 118.700 -0.040 0.000 2.716 222 N HA -0.250 4.495 4.740 0.008 0.000 0.250 222 N C -0.215 175.267 175.510 -0.047 0.000 1.033 222 N CA 0.566 53.566 53.050 -0.083 0.000 0.727 222 N CB -1.345 37.051 38.487 -0.151 0.000 0.950 222 N HN 0.488 nan 8.380 nan 0.000 0.541 223 R N -2.363 118.121 120.500 -0.025 0.000 3.641 223 R HA -0.209 4.136 4.340 0.008 0.000 0.286 223 R C 1.242 177.529 176.300 -0.023 0.000 1.153 223 R CA 1.224 57.312 56.100 -0.022 0.000 0.775 223 R CB -1.871 28.413 30.300 -0.028 0.000 1.215 223 R HN 0.982 nan 8.270 nan 0.000 0.474 224 G N -0.469 108.327 108.800 -0.007 0.000 2.254 224 G HA2 -0.322 3.643 3.960 0.008 0.000 0.225 224 G HA3 -0.322 3.643 3.960 0.008 0.000 0.225 224 G C -0.040 174.854 174.900 -0.011 0.000 1.003 224 G CA 0.054 45.151 45.100 -0.004 0.000 0.622 224 G HN 0.366 nan 8.290 nan 0.000 0.507 225 N N 1.478 120.159 118.700 -0.032 0.000 2.968 225 N HA 0.453 5.198 4.740 0.008 0.000 0.271 225 N C 0.371 175.861 175.510 -0.033 0.000 1.174 225 N CA -0.368 52.647 53.050 -0.058 0.000 1.096 225 N CB -0.286 38.159 38.487 -0.070 0.000 1.403 225 N HN 0.227 nan 8.380 nan 0.000 0.522 226 L N 2.050 123.285 121.223 0.019 0.000 2.483 226 L HA 0.198 4.543 4.340 0.008 0.000 0.276 226 L C 0.822 177.838 176.870 0.242 0.000 1.213 226 L CA 0.760 55.696 54.840 0.161 0.000 0.843 226 L CB 0.273 42.529 42.059 0.328 0.000 1.107 226 L HN 0.331 nan 8.230 nan 0.000 0.487 227 R N 1.295 121.936 120.500 0.235 0.000 2.532 227 R HA 0.420 4.765 4.340 0.008 0.000 0.297 227 R C -0.644 175.819 176.300 0.273 0.000 0.984 227 R CA -0.677 55.579 56.100 0.260 0.000 0.884 227 R CB 1.687 32.024 30.300 0.061 0.000 1.182 227 R HN 0.565 nan 8.270 nan 0.000 0.442 228 S N 1.507 117.357 115.700 0.249 0.000 2.549 228 S HA 0.405 4.880 4.470 0.008 0.000 0.286 228 S C -0.203 174.449 174.600 0.086 0.000 1.314 228 S CA -0.047 58.198 58.200 0.074 0.000 1.062 228 S CB 1.031 64.239 63.200 0.013 0.000 0.865 228 S HN 0.695 nan 8.310 nan 0.000 0.498 229 A N 2.718 125.552 122.820 0.023 0.000 2.612 229 A HA 0.811 5.136 4.320 0.008 0.000 0.293 229 A C -1.313 176.338 177.584 0.111 0.000 1.075 229 A CA -0.641 51.377 52.037 -0.033 0.000 0.680 229 A CB 1.159 20.079 19.000 -0.133 0.000 1.279 229 A HN 0.778 nan 8.150 nan 0.000 0.411 230 I N 0.462 121.100 120.570 0.113 0.000 2.656 230 I HA 0.630 4.805 4.170 0.008 0.000 0.292 230 I C -1.022 175.229 176.117 0.225 0.000 1.144 230 I CA -0.076 61.381 61.300 0.261 0.000 1.038 230 I CB 2.418 40.511 38.000 0.155 0.000 1.244 230 I HN 0.615 nan 8.210 nan 0.000 0.420 231 T N 6.262 120.960 114.554 0.240 0.000 2.792 231 T HA 0.490 4.845 4.350 0.008 0.000 0.280 231 T C -0.814 173.715 174.700 -0.286 0.000 0.990 231 T CA -0.386 61.704 62.100 -0.017 0.000 0.960 231 T CB 1.570 70.416 68.868 -0.037 0.000 0.939 231 T HN 0.254 nan 8.240 nan 0.000 0.439 232 V N 4.957 124.614 119.914 -0.428 0.000 2.334 232 V HA 0.477 4.602 4.120 0.008 0.000 0.281 232 V C -0.477 175.315 176.094 -0.502 0.000 1.016 232 V CA -0.844 61.222 62.300 -0.391 0.000 0.832 232 V CB 0.130 31.695 31.823 -0.430 0.000 0.999 232 V HN 0.726 nan 8.190 nan 0.000 0.439 233 F N 5.256 125.111 119.950 -0.158 0.000 2.362 233 F HA 0.519 5.052 4.527 0.010 0.000 0.311 233 F C -1.788 173.890 175.800 -0.205 0.000 1.161 233 F CA -2.340 55.475 58.000 -0.308 0.000 1.085 233 F CB 0.253 39.040 39.000 -0.355 0.000 1.311 233 F HN 0.285 nan 8.300 nan 0.000 0.524 234 P HA 0.023 nan 4.420 nan 0.000 0.267 234 P C -1.073 176.248 177.300 0.035 0.000 1.200 234 P CA -0.277 62.762 63.100 -0.101 0.000 0.772 234 P CB 0.267 31.853 31.700 -0.191 0.000 0.855 235 Q N 2.734 122.482 119.800 -0.086 0.000 2.443 235 Q HA 0.203 4.548 4.340 0.008 0.000 0.232 235 Q C -0.156 175.754 176.000 -0.150 0.000 1.026 235 Q CA -0.546 55.000 55.803 -0.427 0.000 0.924 235 Q CB 0.546 28.734 28.738 -0.916 0.000 1.256 235 Q HN 0.308 nan 8.270 nan 0.000 0.519 236 R N 0.122 120.518 120.500 -0.173 0.000 2.537 236 R HA 0.163 4.508 4.340 0.008 0.000 0.281 236 R C -0.594 175.657 176.300 -0.082 0.000 0.988 236 R CA 0.589 56.644 56.100 -0.075 0.000 1.077 236 R CB 0.224 30.470 30.300 -0.089 0.000 0.932 236 R HN 0.687 nan 8.270 nan 0.000 0.409 237 A N 5.573 128.384 122.820 -0.015 0.000 2.355 237 A HA 0.549 4.874 4.320 0.008 0.000 0.324 237 A C -2.214 175.366 177.584 -0.007 0.000 1.117 237 A CA -1.805 50.227 52.037 -0.008 0.000 0.785 237 A CB 1.008 20.031 19.000 0.039 0.000 1.254 237 A HN 0.476 nan 8.150 nan 0.000 0.453 238 P HA 0.240 nan 4.420 nan 0.000 0.267 238 P C 0.965 178.269 177.300 0.007 0.000 1.205 238 P CA 1.468 64.567 63.100 -0.003 0.000 0.765 238 P CB 0.897 32.597 31.700 0.001 0.000 0.828 239 G N 2.165 110.968 108.800 0.004 0.000 2.284 239 G HA2 -0.262 3.703 3.960 0.008 0.000 0.261 239 G HA3 -0.262 3.703 3.960 0.008 0.000 0.261 239 G C 0.513 175.418 174.900 0.007 0.000 0.997 239 G CA 0.030 45.134 45.100 0.007 0.000 0.621 239 G HN 0.772 nan 8.290 nan 0.000 0.534 240 R N 1.545 122.051 120.500 0.009 0.000 2.536 240 R HA 0.569 4.913 4.340 0.008 0.000 0.279 240 R C 0.960 177.260 176.300 -0.001 0.000 1.001 240 R CA 0.299 56.404 56.100 0.007 0.000 1.027 240 R CB 0.736 31.049 30.300 0.022 0.000 1.096 240 R HN 0.333 nan 8.270 nan 0.000 0.502 241 G N 1.379 110.168 108.800 -0.019 0.000 2.606 241 G HA2 0.074 4.039 3.960 0.008 0.000 0.252 241 G HA3 0.074 4.039 3.960 0.008 0.000 0.252 241 G C -0.642 174.238 174.900 -0.032 0.000 1.206 241 G CA -0.394 44.690 45.100 -0.027 0.000 0.861 241 G HN 0.551 nan 8.290 nan 0.000 0.561 242 D N -0.604 119.792 120.400 -0.006 0.000 2.283 242 D HA 0.336 4.981 4.640 0.008 0.000 0.248 242 D C -0.242 176.065 176.300 0.013 0.000 1.072 242 D CA 0.023 54.054 54.000 0.051 0.000 0.929 242 D CB 1.067 41.909 40.800 0.070 0.000 1.182 242 D HN 0.090 nan 8.370 nan 0.000 0.433 243 F N 1.575 121.551 119.950 0.044 0.000 2.427 243 F HA 0.309 4.842 4.527 0.010 0.000 0.352 243 F C 1.056 176.883 175.800 0.045 0.000 1.100 243 F CA 0.052 58.065 58.000 0.021 0.000 1.191 243 F CB 0.615 39.616 39.000 0.003 0.000 1.128 243 F HN -0.197 nan 8.300 nan 0.000 0.533 244 R N 3.909 124.536 120.500 0.211 0.000 2.604 244 R HA 0.476 4.821 4.340 0.008 0.000 0.281 244 R C -1.200 175.244 176.300 0.240 0.000 1.020 244 R CA -0.837 55.401 56.100 0.230 0.000 0.899 244 R CB 2.073 32.541 30.300 0.280 0.000 1.205 244 R HN 0.626 nan 8.270 nan 0.000 0.450 245 I N 2.447 123.139 120.570 0.205 0.000 2.304 245 I HA 0.153 4.328 4.170 0.008 0.000 0.291 245 I C 0.608 176.928 176.117 0.338 0.000 1.018 245 I CA -0.397 61.024 61.300 0.202 0.000 1.260 245 I CB 1.000 39.062 38.000 0.102 0.000 1.390 245 I HN 0.508 nan 8.210 nan 0.000 0.475 246 W N 3.571 124.917 121.300 0.076 0.000 2.418 246 W HA -0.061 4.603 4.660 0.008 0.000 0.292 246 W C 0.993 177.627 176.519 0.191 0.000 1.213 246 W CA 0.091 57.549 57.345 0.188 0.000 1.283 246 W CB -0.840 28.719 29.460 0.165 0.000 1.119 246 W HN 0.407 nan 8.180 nan 0.000 0.542 247 N N 0.164 119.033 118.700 0.282 0.000 2.441 247 N HA -0.012 4.733 4.740 0.008 0.000 0.251 247 N C 1.302 176.883 175.510 0.119 0.000 1.242 247 N CA 0.942 54.080 53.050 0.147 0.000 0.898 247 N CB 0.620 39.128 38.487 0.035 0.000 1.100 247 N HN -0.073 nan 8.380 nan 0.000 0.443 248 S N 0.558 116.319 115.700 0.102 0.000 2.470 248 S HA -0.002 4.473 4.470 0.008 0.000 0.225 248 S C 0.329 174.932 174.600 0.004 0.000 1.006 248 S CA 0.532 58.778 58.200 0.076 0.000 0.934 248 S CB 0.102 63.368 63.200 0.111 0.000 0.778 248 S HN 0.638 nan 8.310 nan 0.000 0.517 249 Q N -0.661 119.125 119.800 -0.022 0.000 2.456 249 Q HA 0.501 4.846 4.340 0.008 0.000 0.283 249 Q C 0.167 176.089 176.000 -0.130 0.000 1.084 249 Q CA -0.591 55.158 55.803 -0.089 0.000 0.801 249 Q CB 1.929 30.639 28.738 -0.047 0.000 1.434 249 Q HN 0.119 nan 8.270 nan 0.000 0.419 250 L N 0.069 121.189 121.223 -0.171 0.000 2.201 250 L HA 0.032 4.377 4.340 0.008 0.000 0.212 250 L C 0.348 177.076 176.870 -0.236 0.000 1.105 250 L CA 0.804 55.542 54.840 -0.169 0.000 0.775 250 L CB 0.195 42.150 42.059 -0.173 0.000 0.913 250 L HN 0.252 nan 8.230 nan 0.000 0.440 251 V N 0.882 120.571 119.914 -0.374 0.000 2.409 251 V HA 0.487 4.612 4.120 0.008 0.000 0.290 251 V C -0.376 175.178 176.094 -0.900 0.000 1.017 251 V CA -0.716 61.176 62.300 -0.681 0.000 0.841 251 V CB 1.594 32.863 31.823 -0.923 0.000 1.003 251 V HN 0.120 nan 8.190 nan 0.000 0.426 252 R N 2.362 122.487 120.500 -0.626 0.000 2.808 252 R HA 0.587 4.932 4.340 0.008 0.000 0.272 252 R C -1.532 174.543 176.300 -0.376 0.000 0.995 252 R CA -0.897 54.948 56.100 -0.425 0.000 0.917 252 R CB 2.082 32.302 30.300 -0.133 0.000 1.217 252 R HN 0.534 nan 8.270 nan 0.000 0.471 253 Y N 0.010 120.295 120.300 -0.024 0.000 2.320 253 Y HA 0.525 5.080 4.550 0.009 0.000 0.324 253 Y C 0.956 176.821 175.900 -0.059 0.000 1.190 253 Y CA -0.767 57.329 58.100 -0.006 0.000 1.215 253 Y CB 1.012 39.523 38.460 0.084 0.000 1.221 253 Y HN 0.658 nan 8.280 nan 0.000 0.486 254 A N 1.375 124.240 122.820 0.074 0.000 2.425 254 A HA 0.551 4.876 4.320 0.008 0.000 0.242 254 A C 0.540 177.891 177.584 -0.389 0.000 1.077 254 A CA 0.304 52.225 52.037 -0.193 0.000 0.781 254 A CB -0.294 18.558 19.000 -0.247 0.000 1.020 254 A HN 0.938 nan 8.150 nan 0.000 0.494 255 G N 0.536 109.080 108.800 -0.427 0.000 2.675 255 G HA2 0.543 4.508 3.960 0.008 0.000 0.297 255 G HA3 0.543 4.508 3.960 0.008 0.000 0.297 255 G C -1.272 173.427 174.900 -0.335 0.000 1.399 255 G CA -0.255 44.634 45.100 -0.352 0.000 0.981 255 G HN 0.490 nan 8.290 nan 0.000 0.519 256 Y N 1.402 121.712 120.300 0.017 0.000 2.385 256 Y HA 0.440 4.995 4.550 0.008 0.000 0.341 256 Y C 0.924 176.821 175.900 -0.004 0.000 0.965 256 Y CA -1.211 56.898 58.100 0.014 0.000 1.180 256 Y CB 1.296 39.758 38.460 0.003 0.000 1.139 256 Y HN 0.528 nan 8.280 nan 0.000 0.502 257 R N 3.292 123.872 120.500 0.134 0.000 2.401 257 R HA 0.134 4.479 4.340 0.008 0.000 0.299 257 R C -0.382 175.959 176.300 0.069 0.000 1.064 257 R CA -0.278 55.866 56.100 0.074 0.000 1.000 257 R CB 0.424 30.756 30.300 0.052 0.000 0.973 257 R HN 0.603 nan 8.270 nan 0.000 0.438 258 Q N 2.451 122.279 119.800 0.046 0.000 2.205 258 Q HA 0.002 4.347 4.340 0.008 0.000 0.249 258 Q C 0.454 176.464 176.000 0.017 0.000 0.948 258 Q CA -0.374 55.446 55.803 0.029 0.000 0.895 258 Q CB 1.471 30.222 28.738 0.023 0.000 1.249 258 Q HN 0.652 nan 8.270 nan 0.000 0.458 259 Q N 1.391 121.195 119.800 0.007 0.000 2.096 259 Q HA -0.229 4.116 4.340 0.008 0.000 0.204 259 Q C 0.721 176.724 176.000 0.004 0.000 0.982 259 Q CA 2.297 58.102 55.803 0.003 0.000 0.850 259 Q CB -0.151 28.584 28.738 -0.004 0.000 0.901 259 Q HN 0.714 nan 8.270 nan 0.000 0.422 260 D N -1.032 119.371 120.400 0.004 0.000 2.396 260 D HA 0.038 4.683 4.640 0.008 0.000 0.255 260 D C 1.055 177.359 176.300 0.008 0.000 1.224 260 D CA 0.945 54.947 54.000 0.004 0.000 0.894 260 D CB -0.674 40.127 40.800 0.003 0.000 0.939 260 D HN 0.530 nan 8.370 nan 0.000 0.506 261 G N -0.267 108.539 108.800 0.010 0.000 2.382 261 G HA2 -0.389 3.576 3.960 0.008 0.000 0.259 261 G HA3 -0.389 3.576 3.960 0.008 0.000 0.259 261 G C 0.725 175.634 174.900 0.013 0.000 1.009 261 G CA 1.036 46.143 45.100 0.012 0.000 0.625 261 G HN 0.862 nan 8.290 nan 0.000 0.541 262 S N -0.862 114.845 115.700 0.012 0.000 2.640 262 S HA 0.694 5.169 4.470 0.008 0.000 0.262 262 S C 0.050 174.657 174.600 0.010 0.000 1.232 262 S CA 0.115 58.321 58.200 0.010 0.000 0.988 262 S CB 2.004 65.209 63.200 0.008 0.000 1.034 262 S HN 1.150 nan 8.310 nan 0.000 0.569 263 V N 0.777 120.689 119.914 -0.003 0.000 2.638 263 V HA 0.542 4.667 4.120 0.008 0.000 0.306 263 V C -0.109 175.970 176.094 -0.024 0.000 1.052 263 V CA -0.807 61.486 62.300 -0.011 0.000 0.885 263 V CB 1.610 33.406 31.823 -0.044 0.000 0.999 263 V HN 0.914 nan 8.190 nan 0.000 0.424 264 R N 2.523 123.036 120.500 0.022 0.000 2.265 264 R HA 0.673 5.018 4.340 0.008 0.000 0.319 264 R C 0.610 176.884 176.300 -0.043 0.000 1.006 264 R CA 0.942 57.060 56.100 0.031 0.000 0.880 264 R CB 1.113 31.494 30.300 0.135 0.000 1.077 264 R HN 1.221 nan 8.270 nan 0.000 0.454 265 G N 2.928 111.631 108.800 -0.161 0.000 2.466 265 G HA2 -0.250 3.715 3.960 0.008 0.000 0.218 265 G HA3 -0.250 3.715 3.960 0.008 0.000 0.218 265 G C -1.261 173.302 174.900 -0.563 0.000 1.237 265 G CA -0.110 44.822 45.100 -0.279 0.000 0.954 265 G HN 0.629 nan 8.290 nan 0.000 0.580 266 D N 1.657 121.824 120.400 -0.387 0.000 2.359 266 D HA 0.555 5.200 4.640 0.008 0.000 0.230 266 D C -1.109 175.065 176.300 -0.210 0.000 1.118 266 D CA -1.935 51.830 54.000 -0.392 0.000 0.844 266 D CB 1.467 42.321 40.800 0.090 0.000 1.059 266 D HN -0.005 nan 8.370 nan 0.000 0.493 267 P HA -0.034 nan 4.420 nan 0.000 0.225 267 P C 0.857 178.148 177.300 -0.015 0.000 1.148 267 P CA 0.590 63.634 63.100 -0.094 0.000 0.779 267 P CB 0.272 31.928 31.700 -0.074 0.000 0.780 268 A N -0.371 122.455 122.820 0.011 0.000 2.121 268 A HA -0.105 4.220 4.320 0.008 0.000 0.218 268 A C 1.582 179.209 177.584 0.071 0.000 1.154 268 A CA 1.280 53.360 52.037 0.071 0.000 0.679 268 A CB -0.780 18.286 19.000 0.110 0.000 0.795 268 A HN 0.139 nan 8.150 nan 0.000 0.458 269 N N -0.594 118.128 118.700 0.037 0.000 2.275 269 N HA 0.156 4.901 4.740 0.008 0.000 0.236 269 N C 1.012 176.516 175.510 -0.010 0.000 1.154 269 N CA 0.099 53.164 53.050 0.026 0.000 0.866 269 N CB 0.750 39.250 38.487 0.022 0.000 1.093 269 N HN 0.166 nan 8.380 nan 0.000 0.515 270 V N 0.891 120.803 119.914 -0.004 0.000 2.295 270 V HA -0.215 3.910 4.120 0.008 0.000 0.246 270 V C 2.376 178.468 176.094 -0.003 0.000 1.049 270 V CA 1.740 64.036 62.300 -0.008 0.000 1.024 270 V CB -0.175 31.653 31.823 0.007 0.000 0.648 270 V HN 0.375 nan 8.190 nan 0.000 0.447 271 E N -0.556 119.646 120.200 0.003 0.000 2.047 271 E HA -0.232 4.123 4.350 0.008 0.000 0.191 271 E C 2.145 178.654 176.600 -0.152 0.000 0.987 271 E CA 1.498 57.871 56.400 -0.045 0.000 0.799 271 E CB -0.108 29.606 29.700 0.024 0.000 0.752 271 E HN 0.501 nan 8.360 nan 0.000 0.449 272 I N 0.732 121.227 120.570 -0.125 0.000 2.394 272 I HA -0.195 3.980 4.170 0.008 0.000 0.251 272 I C 2.021 178.083 176.117 -0.091 0.000 1.136 272 I CA 1.433 62.635 61.300 -0.164 0.000 1.425 272 I CB -0.287 37.676 38.000 -0.061 0.000 1.079 272 I HN 0.036 nan 8.210 nan 0.000 0.425 273 T N 0.226 114.757 114.554 -0.038 0.000 2.746 273 T HA -0.174 4.181 4.350 0.008 0.000 0.267 273 T C 1.753 176.526 174.700 0.123 0.000 1.039 273 T CA 1.806 63.935 62.100 0.048 0.000 1.142 273 T CB -0.255 68.627 68.868 0.023 0.000 0.866 273 T HN 0.459 nan 8.240 nan 0.000 0.444 274 E N 0.507 120.740 120.200 0.055 0.000 2.152 274 E HA 0.027 4.382 4.350 0.008 0.000 0.192 274 E C 2.148 178.776 176.600 0.045 0.000 0.983 274 E CA 0.540 56.976 56.400 0.060 0.000 0.818 274 E CB -0.184 29.530 29.700 0.023 0.000 0.758 274 E HN 0.414 nan 8.360 nan 0.000 0.467 275 L N 0.120 121.332 121.223 -0.019 0.000 2.093 275 L HA -0.192 4.153 4.340 0.008 0.000 0.208 275 L C 2.490 179.451 176.870 0.152 0.000 1.085 275 L CA 0.619 55.482 54.840 0.037 0.000 0.755 275 L CB -0.307 41.675 42.059 -0.129 0.000 0.904 275 L HN 0.299 nan 8.230 nan 0.000 0.435 276 C N 0.074 119.424 119.300 0.084 0.000 2.429 276 C HA -0.148 4.317 4.460 0.008 0.000 0.277 276 C C 2.714 177.877 174.990 0.288 0.000 1.262 276 C CA 0.565 59.652 59.018 0.115 0.000 1.733 276 C CB -0.630 27.100 27.740 -0.016 0.000 2.010 276 C HN 0.428 nan 8.230 nan 0.000 0.483 277 I N 0.255 121.013 120.570 0.314 0.000 2.226 277 I HA -0.259 3.916 4.170 0.008 0.000 0.245 277 I C 2.674 178.858 176.117 0.111 0.000 1.100 277 I CA 1.482 62.919 61.300 0.228 0.000 1.374 277 I CB -0.697 37.400 38.000 0.162 0.000 1.057 277 I HN 0.446 nan 8.210 nan 0.000 0.413 278 Q N 0.020 119.869 119.800 0.082 0.000 2.124 278 Q HA -0.220 4.125 4.340 0.008 0.000 0.202 278 Q C 1.335 177.257 176.000 -0.129 0.000 0.977 278 Q CA 1.459 57.244 55.803 -0.031 0.000 0.850 278 Q CB -0.072 28.633 28.738 -0.055 0.000 0.901 278 Q HN 0.616 nan 8.270 nan 0.000 0.429 279 H N -1.837 117.222 119.070 -0.018 0.000 2.538 279 H HA 0.218 4.779 4.556 0.009 0.000 0.286 279 H C 0.687 175.990 175.328 -0.042 0.000 1.035 279 H CA 0.618 56.628 56.048 -0.064 0.000 1.169 279 H CB 0.601 30.279 29.762 -0.141 0.000 1.417 279 H HN 0.410 nan 8.280 nan 0.000 0.567 280 G N -0.416 108.428 108.800 0.073 0.000 2.163 280 G HA2 -0.253 3.712 3.960 0.008 0.000 0.213 280 G HA3 -0.253 3.712 3.960 0.008 0.000 0.213 280 G C -0.148 174.820 174.900 0.113 0.000 0.991 280 G CA -0.239 44.889 45.100 0.047 0.000 0.653 280 G HN 0.370 nan 8.290 nan 0.000 0.518 281 W N 2.851 124.129 121.300 -0.036 0.000 2.303 281 W HA 0.607 5.272 4.660 0.009 0.000 0.318 281 W C 0.389 176.899 176.519 -0.014 0.000 1.362 281 W CA 0.253 57.581 57.345 -0.028 0.000 1.234 281 W CB 0.573 30.025 29.460 -0.012 0.000 1.248 281 W HN 0.068 nan 8.180 nan 0.000 0.546 282 T N 10.023 124.317 114.554 -0.433 0.000 2.727 282 T HA 0.186 4.540 4.350 0.008 0.000 0.295 282 T C -2.045 171.938 174.700 -1.196 0.000 0.915 282 T CA -0.833 60.925 62.100 -0.569 0.000 1.066 282 T CB 0.416 69.094 68.868 -0.317 0.000 0.891 282 T HN 0.241 nan 8.240 nan 0.000 0.516 283 P HA 0.355 nan 4.420 nan 0.000 0.276 283 P C 0.480 177.335 177.300 -0.742 0.000 1.244 283 P CA -0.380 61.900 63.100 -1.366 0.000 0.801 283 P CB 0.930 32.241 31.700 -0.647 0.000 1.006 284 G N 0.827 109.353 108.800 -0.456 0.000 2.531 284 G HA2 0.185 4.150 3.960 0.008 0.000 0.253 284 G HA3 0.185 4.150 3.960 0.008 0.000 0.253 284 G C -0.050 174.532 174.900 -0.530 0.000 1.439 284 G CA -0.243 44.714 45.100 -0.237 0.000 1.056 284 G HN 0.586 nan 8.290 nan 0.000 0.555 285 N N -1.178 117.336 118.700 -0.310 0.000 2.527 285 N HA 0.254 4.999 4.740 0.008 0.000 0.279 285 N C 0.094 175.590 175.510 -0.023 0.000 1.571 285 N CA 0.145 52.958 53.050 -0.396 0.000 0.858 285 N CB 0.522 38.816 38.487 -0.323 0.000 1.422 285 N HN 0.686 nan 8.380 nan 0.000 0.491 286 G N -0.557 108.354 108.800 0.185 0.000 2.552 286 G HA2 0.356 4.321 3.960 0.008 0.000 0.324 286 G HA3 0.356 4.321 3.960 0.008 0.000 0.324 286 G C 0.577 175.571 174.900 0.158 0.000 1.217 286 G CA -0.486 44.715 45.100 0.168 0.000 0.989 286 G HN 0.220 nan 8.290 nan 0.000 0.490 287 R N -1.097 119.392 120.500 -0.019 0.000 2.240 287 R HA 0.108 4.453 4.340 0.008 0.000 0.203 287 R C -0.105 175.733 176.300 -0.769 0.000 1.011 287 R CA 0.801 56.688 56.100 -0.354 0.000 1.007 287 R CB 0.058 30.043 30.300 -0.524 0.000 0.911 287 R HN 0.397 nan 8.270 nan 0.000 0.468 288 F N 0.516 120.398 119.950 -0.113 0.000 2.619 288 F HA 0.239 4.771 4.527 0.008 0.000 0.382 288 F C -0.739 175.004 175.800 -0.095 0.000 1.466 288 F CA -1.178 56.483 58.000 -0.564 0.000 1.137 288 F CB 0.555 39.097 39.000 -0.764 0.000 1.205 288 F HN -0.280 nan 8.300 nan 0.000 0.525 289 D N 1.675 122.232 120.400 0.261 0.000 2.325 289 D HA 0.168 4.813 4.640 0.008 0.000 0.251 289 D C 0.271 176.828 176.300 0.428 0.000 1.196 289 D CA 0.185 54.415 54.000 0.383 0.000 0.866 289 D CB 2.011 43.097 40.800 0.477 0.000 1.101 289 D HN -0.078 nan 8.370 nan 0.000 0.476 290 V N 3.966 124.091 119.914 0.352 0.000 2.529 290 V HA -0.030 4.095 4.120 0.008 0.000 0.292 290 V C 1.065 177.151 176.094 -0.012 0.000 1.028 290 V CA -0.219 62.160 62.300 0.132 0.000 1.074 290 V CB 0.114 31.971 31.823 0.057 0.000 0.958 290 V HN 0.351 nan 8.190 nan 0.000 0.481 291 L N 8.412 129.531 121.223 -0.174 0.000 2.452 291 L HA 0.297 4.642 4.340 0.008 0.000 0.267 291 L C -1.603 174.993 176.870 -0.456 0.000 1.188 291 L CA -1.251 53.330 54.840 -0.431 0.000 0.821 291 L CB 0.720 42.572 42.059 -0.345 0.000 1.102 291 L HN 0.495 nan 8.230 nan 0.000 0.470 292 P HA 0.200 nan 4.420 nan 0.000 0.278 292 P C -1.130 175.988 177.300 -0.302 0.000 1.266 292 P CA -0.646 62.169 63.100 -0.475 0.000 0.807 292 P CB 0.990 32.287 31.700 -0.672 0.000 1.094 293 L N 1.011 122.143 121.223 -0.151 0.000 2.307 293 L HA 0.331 4.676 4.340 0.008 0.000 0.282 293 L C 0.016 176.839 176.870 -0.078 0.000 1.051 293 L CA -0.517 54.287 54.840 -0.060 0.000 0.804 293 L CB 0.304 42.402 42.059 0.064 0.000 1.197 293 L HN 0.246 nan 8.230 nan 0.000 0.431 294 L N 5.163 126.326 121.223 -0.100 0.000 2.295 294 L HA 0.525 4.870 4.340 0.008 0.000 0.281 294 L C -0.724 176.024 176.870 -0.203 0.000 1.018 294 L CA -0.058 54.634 54.840 -0.248 0.000 0.841 294 L CB 0.809 42.652 42.059 -0.360 0.000 1.218 294 L HN 0.378 nan 8.230 nan 0.000 0.424 295 L N 4.040 125.178 121.223 -0.142 0.000 2.341 295 L HA 0.581 4.926 4.340 0.008 0.000 0.278 295 L C -0.328 176.476 176.870 -0.110 0.000 1.005 295 L CA -0.543 54.266 54.840 -0.052 0.000 0.818 295 L CB 2.002 44.083 42.059 0.038 0.000 1.259 295 L HN 0.522 nan 8.230 nan 0.000 0.418 296 Q N 2.498 122.262 119.800 -0.059 0.000 2.339 296 Q HA 0.663 5.008 4.340 0.008 0.000 0.268 296 Q C -0.873 175.076 176.000 -0.086 0.000 1.027 296 Q CA -0.531 55.239 55.803 -0.055 0.000 0.759 296 Q CB 2.035 30.838 28.738 0.109 0.000 1.244 296 Q HN 0.794 nan 8.270 nan 0.000 0.464 297 A N 4.997 127.720 122.820 -0.160 0.000 2.304 297 A HA 0.572 4.897 4.320 0.008 0.000 0.271 297 A C -2.358 174.982 177.584 -0.407 0.000 1.091 297 A CA -1.426 50.369 52.037 -0.404 0.000 0.812 297 A CB -0.021 18.836 19.000 -0.239 0.000 1.056 297 A HN 0.614 nan 8.150 nan 0.000 0.489 298 P HA 0.035 nan 4.420 nan 0.000 0.260 298 P C -0.524 176.675 177.300 -0.168 0.000 1.172 298 P CA 0.850 63.742 63.100 -0.348 0.000 0.760 298 P CB 0.145 31.634 31.700 -0.352 0.000 0.773 299 D N 0.041 120.390 120.400 -0.086 0.000 3.012 299 D HA -0.180 4.465 4.640 0.008 0.000 0.222 299 D C -0.173 176.112 176.300 -0.026 0.000 1.167 299 D CA 1.273 55.252 54.000 -0.035 0.000 0.854 299 D CB -0.825 39.957 40.800 -0.031 0.000 1.107 299 D HN 0.567 nan 8.370 nan 0.000 0.421 300 E N -0.480 119.697 120.200 -0.039 0.000 2.244 300 E HA 0.665 5.020 4.350 0.008 0.000 0.266 300 E C 0.026 176.619 176.600 -0.011 0.000 0.914 300 E CA -0.785 55.598 56.400 -0.029 0.000 0.794 300 E CB 1.626 31.295 29.700 -0.052 0.000 1.210 300 E HN 0.154 nan 8.360 nan 0.000 0.414 301 A N 2.765 125.579 122.820 -0.009 0.000 2.425 301 A HA 0.284 4.609 4.320 0.008 0.000 0.242 301 A C -2.080 175.420 177.584 -0.140 0.000 1.077 301 A CA -0.893 51.132 52.037 -0.020 0.000 0.781 301 A CB -0.398 18.608 19.000 0.009 0.000 1.020 301 A HN 0.328 nan 8.150 nan 0.000 0.494 302 P HA 0.268 nan 4.420 nan 0.000 0.275 302 P C -0.666 176.394 177.300 -0.399 0.000 1.228 302 P CA -0.044 62.736 63.100 -0.533 0.000 0.786 302 P CB 0.839 31.766 31.700 -1.287 0.000 0.927 303 E N 0.558 120.588 120.200 -0.282 0.000 2.212 303 E HA 0.454 4.809 4.350 0.008 0.000 0.270 303 E C -0.806 175.523 176.600 -0.453 0.000 0.956 303 E CA -1.010 55.194 56.400 -0.326 0.000 0.825 303 E CB 1.218 30.763 29.700 -0.259 0.000 1.167 303 E HN 0.262 nan 8.360 nan 0.000 0.400 304 L N 2.801 123.648 121.223 -0.628 0.000 2.289 304 L HA 0.462 4.807 4.340 0.008 0.000 0.285 304 L C -1.628 174.708 176.870 -0.889 0.000 1.049 304 L CA 0.052 54.569 54.840 -0.538 0.000 0.804 304 L CB 0.267 42.132 42.059 -0.324 0.000 1.195 304 L HN 0.413 nan 8.230 nan 0.000 0.428 305 F N 4.263 123.984 119.950 -0.380 0.000 2.562 305 F HA 0.450 4.983 4.527 0.010 0.000 0.319 305 F C -0.334 175.208 175.800 -0.430 0.000 1.154 305 F CA -0.936 56.698 58.000 -0.610 0.000 0.931 305 F CB 1.829 40.142 39.000 -1.145 0.000 1.198 305 F HN 0.032 nan 8.300 nan 0.000 0.444 306 V N 4.772 124.588 119.914 -0.163 0.000 2.461 306 V HA 0.225 4.350 4.120 0.008 0.000 0.275 306 V C 0.285 176.467 176.094 0.146 0.000 1.047 306 V CA -0.702 61.586 62.300 -0.021 0.000 0.955 306 V CB 0.975 32.822 31.823 0.041 0.000 0.988 306 V HN 0.537 nan 8.190 nan 0.000 0.471 307 L N 7.614 128.948 121.223 0.186 0.000 2.455 307 L HA 0.249 4.594 4.340 0.008 0.000 0.272 307 L C -2.019 174.953 176.870 0.171 0.000 1.174 307 L CA -1.364 53.624 54.840 0.247 0.000 0.869 307 L CB 0.238 42.369 42.059 0.119 0.000 1.130 307 L HN 0.457 nan 8.230 nan 0.000 0.474 308 P HA 0.099 nan 4.420 nan 0.000 0.267 308 P C -2.118 175.229 177.300 0.078 0.000 1.209 308 P CA -1.139 62.029 63.100 0.115 0.000 0.763 308 P CB 0.323 32.081 31.700 0.096 0.000 0.816 309 P HA -0.180 nan 4.420 nan 0.000 0.221 309 P C 1.274 178.602 177.300 0.048 0.000 1.145 309 P CA 1.127 64.266 63.100 0.065 0.000 0.795 309 P CB -0.137 31.607 31.700 0.073 0.000 0.775 310 E N -0.323 119.901 120.200 0.041 0.000 2.338 310 E HA -0.122 4.233 4.350 0.008 0.000 0.197 310 E C 1.426 178.039 176.600 0.020 0.000 1.007 310 E CA 0.939 57.356 56.400 0.028 0.000 0.849 310 E CB -0.895 28.818 29.700 0.023 0.000 0.774 310 E HN 0.230 nan 8.360 nan 0.000 0.506 311 L N 0.974 122.209 121.223 0.021 0.000 2.341 311 L HA 0.038 4.383 4.340 0.008 0.000 0.214 311 L C 0.830 177.710 176.870 0.016 0.000 1.115 311 L CA 0.583 55.429 54.840 0.011 0.000 0.820 311 L CB 0.400 42.457 42.059 -0.004 0.000 0.944 311 L HN -0.095 nan 8.230 nan 0.000 0.452 312 V N 1.565 121.492 119.914 0.022 0.000 2.284 312 V HA 0.168 4.293 4.120 0.008 0.000 0.260 312 V C -0.021 176.098 176.094 0.042 0.000 1.084 312 V CA -0.756 61.556 62.300 0.021 0.000 0.894 312 V CB 0.790 32.615 31.823 0.004 0.000 1.119 312 V HN -0.006 nan 8.190 nan 0.000 0.484 313 L N 5.506 126.759 121.223 0.051 0.000 2.410 313 L HA 0.369 4.714 4.340 0.008 0.000 0.273 313 L C 0.251 177.159 176.870 0.063 0.000 1.144 313 L CA 0.903 55.768 54.840 0.042 0.000 0.863 313 L CB 0.283 42.361 42.059 0.030 0.000 1.140 313 L HN 0.640 nan 8.230 nan 0.000 0.463 314 E N 3.137 123.354 120.200 0.028 0.000 2.299 314 E HA 0.591 4.946 4.350 0.008 0.000 0.265 314 E C -1.432 175.114 176.600 -0.091 0.000 0.911 314 E CA -1.014 55.402 56.400 0.026 0.000 0.789 314 E CB 2.428 32.177 29.700 0.082 0.000 1.246 314 E HN 0.350 nan 8.360 nan 0.000 0.427 315 V N 3.007 122.831 119.914 -0.150 0.000 2.376 315 V HA 0.296 4.421 4.120 0.008 0.000 0.287 315 V C -2.428 173.602 176.094 -0.106 0.000 1.015 315 V CA -2.010 60.138 62.300 -0.254 0.000 0.834 315 V CB 1.235 32.635 31.823 -0.704 0.000 1.001 315 V HN 0.528 nan 8.190 nan 0.000 0.428 316 P HA 0.254 nan 4.420 nan 0.000 0.271 316 P C -0.552 176.760 177.300 0.019 0.000 1.216 316 P CA -0.087 62.987 63.100 -0.044 0.000 0.771 316 P CB 0.568 32.249 31.700 -0.032 0.000 0.864 317 L N 3.931 125.199 121.223 0.075 0.000 2.290 317 L HA 0.377 4.722 4.340 0.008 0.000 0.284 317 L C 1.090 178.130 176.870 0.284 0.000 1.078 317 L CA -0.063 54.896 54.840 0.199 0.000 0.815 317 L CB 0.330 42.571 42.059 0.302 0.000 1.162 317 L HN 0.490 nan 8.230 nan 0.000 0.435 318 E N 2.356 122.697 120.200 0.235 0.000 2.392 318 E HA 0.425 4.780 4.350 0.008 0.000 0.269 318 E C -1.293 175.351 176.600 0.074 0.000 0.924 318 E CA -0.946 55.602 56.400 0.246 0.000 0.784 318 E CB 2.388 32.197 29.700 0.181 0.000 1.292 318 E HN 0.460 nan 8.360 nan 0.000 0.447 319 H N 1.120 120.071 119.070 -0.197 0.000 2.499 319 H HA 0.238 4.799 4.556 0.009 0.000 0.340 319 H C -1.827 173.193 175.328 -0.513 0.000 1.148 319 H CA -2.298 53.461 56.048 -0.483 0.000 1.215 319 H CB 1.992 31.349 29.762 -0.675 0.000 1.529 319 H HN 0.380 nan 8.280 nan 0.000 0.510 320 P HA -0.126 nan 4.420 nan 0.000 0.216 320 P C 0.950 178.056 177.300 -0.323 0.000 1.150 320 P CA 1.967 64.518 63.100 -0.915 0.000 0.837 320 P CB 0.363 31.548 31.700 -0.858 0.000 0.786 321 T N -4.788 109.739 114.554 -0.045 0.000 2.964 321 T HA 0.209 4.564 4.350 0.008 0.000 0.250 321 T C 0.823 175.482 174.700 -0.069 0.000 0.982 321 T CA -0.221 61.872 62.100 -0.012 0.000 0.959 321 T CB -0.581 68.293 68.868 0.010 0.000 1.141 321 T HN -0.076 nan 8.240 nan 0.000 0.494 322 L N 2.828 123.957 121.223 -0.156 0.000 2.385 322 L HA 0.366 4.711 4.340 0.008 0.000 0.285 322 L C 1.266 177.759 176.870 -0.628 0.000 1.125 322 L CA -0.287 54.152 54.840 -0.668 0.000 0.890 322 L CB 0.528 41.797 42.059 -1.318 0.000 1.251 322 L HN 0.249 nan 8.230 nan 0.000 0.445 323 E N 3.508 123.480 120.200 -0.380 0.000 2.204 323 E HA -0.177 4.178 4.350 0.008 0.000 0.194 323 E C 1.515 178.075 176.600 -0.066 0.000 0.989 323 E CA 1.210 57.523 56.400 -0.145 0.000 0.824 323 E CB 0.056 29.744 29.700 -0.019 0.000 0.756 323 E HN 0.816 nan 8.360 nan 0.000 0.477 324 W N -0.111 121.240 121.300 0.085 0.000 2.595 324 W HA -0.012 4.653 4.660 0.009 0.000 0.257 324 W C 1.454 178.030 176.519 0.095 0.000 1.267 324 W CA -0.234 57.151 57.345 0.067 0.000 1.300 324 W CB -0.818 28.660 29.460 0.031 0.000 1.120 324 W HN -0.060 nan 8.180 nan 0.000 0.618 325 F N 3.003 122.817 119.950 -0.227 0.000 2.126 325 F HA -0.129 4.403 4.527 0.008 0.000 0.299 325 F C 2.721 178.570 175.800 0.082 0.000 1.096 325 F CA 2.890 60.850 58.000 -0.066 0.000 1.255 325 F CB -0.640 38.179 39.000 -0.302 0.000 0.997 325 F HN -0.081 nan 8.300 nan 0.000 0.479 326 A N 0.127 123.099 122.820 0.252 0.000 1.986 326 A HA -0.172 4.153 4.320 0.008 0.000 0.220 326 A C 2.333 179.981 177.584 0.107 0.000 1.171 326 A CA 1.780 53.920 52.037 0.173 0.000 0.640 326 A CB -1.502 17.575 19.000 0.128 0.000 0.811 326 A HN 0.464 nan 8.150 nan 0.000 0.451 327 A N -0.964 121.930 122.820 0.124 0.000 2.067 327 A HA 0.082 4.407 4.320 0.008 0.000 0.219 327 A C 1.759 179.380 177.584 0.061 0.000 1.158 327 A CA 1.284 53.381 52.037 0.099 0.000 0.661 327 A CB -0.382 18.696 19.000 0.130 0.000 0.801 327 A HN 0.373 nan 8.150 nan 0.000 0.452 328 L N -0.791 120.446 121.223 0.023 0.000 2.353 328 L HA 0.010 4.355 4.340 0.008 0.000 0.220 328 L C 1.969 178.843 176.870 0.008 0.000 1.133 328 L CA 1.325 56.145 54.840 -0.032 0.000 0.798 328 L CB -1.600 40.338 42.059 -0.202 0.000 0.922 328 L HN 0.684 nan 8.230 nan 0.000 0.445 329 G N -0.650 108.157 108.800 0.011 0.000 2.179 329 G HA2 -0.297 3.668 3.960 0.008 0.000 0.257 329 G HA3 -0.297 3.668 3.960 0.008 0.000 0.257 329 G C 0.421 175.287 174.900 -0.057 0.000 1.010 329 G CA 0.356 45.465 45.100 0.015 0.000 0.736 329 G HN 0.341 nan 8.290 nan 0.000 0.513 330 L N -0.033 121.140 121.223 -0.084 0.000 2.439 330 L HA 0.684 5.029 4.340 0.008 0.000 0.269 330 L C 1.158 177.809 176.870 -0.366 0.000 1.179 330 L CA -0.270 54.445 54.840 -0.208 0.000 0.828 330 L CB 0.702 42.750 42.059 -0.017 0.000 1.106 330 L HN 0.576 nan 8.230 nan 0.000 0.467 331 R N 1.813 121.892 120.500 -0.700 0.000 2.716 331 R HA 0.475 4.820 4.340 0.008 0.000 0.271 331 R C -2.161 174.085 176.300 -0.090 0.000 1.028 331 R CA -0.988 54.886 56.100 -0.376 0.000 0.883 331 R CB 1.730 31.760 30.300 -0.450 0.000 1.250 331 R HN 0.654 nan 8.270 nan 0.000 0.465 332 W N 1.872 123.144 121.300 -0.047 0.000 3.118 332 W HA 0.375 5.040 4.660 0.008 0.000 0.328 332 W C -1.100 175.518 176.519 0.166 0.000 1.239 332 W CA -1.013 56.401 57.345 0.115 0.000 1.176 332 W CB 2.050 31.493 29.460 -0.029 0.000 1.433 332 W HN 0.690 nan 8.180 nan 0.000 0.562 333 Y N 0.939 121.218 120.300 -0.035 0.000 2.300 333 Y HA 0.541 5.096 4.550 0.008 0.000 0.328 333 Y C 0.847 177.002 175.900 0.426 0.000 1.270 333 Y CA 0.083 58.228 58.100 0.075 0.000 1.352 333 Y CB 0.179 38.547 38.460 -0.152 0.000 1.286 333 Y HN 0.362 nan 8.280 nan 0.000 0.536 334 A N 2.040 125.132 122.820 0.454 0.000 1.929 334 A HA 0.022 4.347 4.320 0.008 0.000 0.216 334 A C 0.544 178.487 177.584 0.599 0.000 1.176 334 A CA 0.710 53.042 52.037 0.493 0.000 0.628 334 A CB -0.376 18.763 19.000 0.232 0.000 0.816 334 A HN 0.690 nan 8.150 nan 0.000 0.444 335 L N 1.673 123.213 121.223 0.527 0.000 2.277 335 L HA 0.439 4.784 4.340 0.008 0.000 0.284 335 L C -2.643 174.384 176.870 0.261 0.000 1.028 335 L CA -2.316 52.712 54.840 0.314 0.000 0.835 335 L CB 1.733 43.914 42.059 0.203 0.000 1.215 335 L HN -0.046 nan 8.230 nan 0.000 0.425 336 P HA 0.318 nan 4.420 nan 0.000 0.286 336 P C -1.340 175.871 177.300 -0.148 0.000 1.321 336 P CA -0.255 62.715 63.100 -0.216 0.000 0.790 336 P CB 1.281 32.468 31.700 -0.855 0.000 0.897 337 A N 4.514 127.260 122.820 -0.122 0.000 2.545 337 A HA 0.409 4.734 4.320 0.008 0.000 0.300 337 A C -0.276 177.085 177.584 -0.373 0.000 1.252 337 A CA -0.667 51.222 52.037 -0.247 0.000 0.753 337 A CB 0.702 19.589 19.000 -0.190 0.000 1.144 337 A HN 0.297 nan 8.150 nan 0.000 0.457 338 V N 2.879 122.388 119.914 -0.675 0.000 2.521 338 V HA 0.230 4.355 4.120 0.008 0.000 0.286 338 V C 1.294 176.993 176.094 -0.658 0.000 1.034 338 V CA 1.182 63.061 62.300 -0.702 0.000 1.045 338 V CB 1.067 32.317 31.823 -0.956 0.000 0.974 338 V HN 1.080 nan 8.190 nan 0.000 0.480 339 S N 1.974 117.494 115.700 -0.301 0.000 2.666 339 S HA 0.051 4.526 4.470 0.008 0.000 0.239 339 S C 0.789 175.375 174.600 -0.023 0.000 1.031 339 S CA 0.130 58.237 58.200 -0.156 0.000 1.015 339 S CB -0.343 62.798 63.200 -0.098 0.000 0.981 339 S HN 0.920 nan 8.310 nan 0.000 0.547 340 N N 0.278 118.975 118.700 -0.006 0.000 2.200 340 N HA 0.317 5.061 4.740 0.008 0.000 0.224 340 N C -0.007 175.559 175.510 0.094 0.000 1.179 340 N CA -0.521 52.567 53.050 0.063 0.000 0.877 340 N CB 0.174 38.703 38.487 0.070 0.000 1.072 340 N HN 0.238 nan 8.380 nan 0.000 0.519 341 M N 1.388 121.053 119.600 0.110 0.000 2.314 341 M HA 0.284 4.769 4.480 0.008 0.000 0.342 341 M C -0.515 175.922 176.300 0.229 0.000 1.171 341 M CA -0.770 54.632 55.300 0.170 0.000 1.098 341 M CB 2.336 35.059 32.600 0.204 0.000 1.559 341 M HN 0.163 nan 8.290 nan 0.000 0.459 342 L N 3.358 124.696 121.223 0.191 0.000 2.292 342 L HA 0.429 4.774 4.340 0.008 0.000 0.284 342 L C -1.129 175.861 176.870 0.200 0.000 1.065 342 L CA -0.773 54.173 54.840 0.177 0.000 0.806 342 L CB 0.920 43.037 42.059 0.097 0.000 1.175 342 L HN 0.577 nan 8.230 nan 0.000 0.431 343 L N 5.568 126.910 121.223 0.198 0.000 2.262 343 L HA 0.405 4.750 4.340 0.008 0.000 0.288 343 L C -0.346 176.551 176.870 0.045 0.000 1.035 343 L CA 0.230 55.075 54.840 0.008 0.000 0.820 343 L CB 0.942 42.995 42.059 -0.011 0.000 1.204 343 L HN 0.596 nan 8.230 nan 0.000 0.424 344 E N 6.378 126.528 120.200 -0.084 0.000 2.156 344 E HA 0.404 4.759 4.350 0.008 0.000 0.279 344 E C -1.473 175.052 176.600 -0.126 0.000 0.965 344 E CA -0.411 55.954 56.400 -0.058 0.000 0.789 344 E CB 1.110 30.772 29.700 -0.063 0.000 1.098 344 E HN 0.723 nan 8.360 nan 0.000 0.397 345 I N 2.567 123.070 120.570 -0.111 0.000 2.534 345 I HA 0.240 4.415 4.170 0.008 0.000 0.286 345 I C 0.694 176.623 176.117 -0.312 0.000 1.094 345 I CA -0.620 60.492 61.300 -0.312 0.000 1.055 345 I CB 2.019 39.751 38.000 -0.446 0.000 1.225 345 I HN 0.775 nan 8.210 nan 0.000 0.435 346 G N 4.140 112.812 108.800 -0.213 0.000 2.341 346 G HA2 -0.109 3.856 3.960 0.008 0.000 0.292 346 G HA3 -0.109 3.856 3.960 0.008 0.000 0.292 346 G C 1.058 176.047 174.900 0.148 0.000 1.021 346 G CA 0.813 45.965 45.100 0.087 0.000 0.905 346 G HN 1.599 nan 8.290 nan 0.000 0.508 347 G N -1.856 106.972 108.800 0.047 0.000 2.253 347 G HA2 -0.260 3.705 3.960 0.008 0.000 0.251 347 G HA3 -0.260 3.705 3.960 0.008 0.000 0.251 347 G C 0.601 175.473 174.900 -0.046 0.000 0.998 347 G CA 0.488 45.610 45.100 0.036 0.000 0.621 347 G HN 1.338 nan 8.290 nan 0.000 0.524 348 L N 0.932 122.078 121.223 -0.128 0.000 2.426 348 L HA 0.507 4.852 4.340 0.008 0.000 0.271 348 L C 0.395 177.082 176.870 -0.306 0.000 1.169 348 L CA 0.053 54.700 54.840 -0.323 0.000 0.836 348 L CB 0.765 42.520 42.059 -0.507 0.000 1.112 348 L HN 0.218 nan 8.230 nan 0.000 0.465 349 E N 2.866 122.821 120.200 -0.409 0.000 2.185 349 E HA 0.329 4.684 4.350 0.008 0.000 0.261 349 E C -1.436 174.943 176.600 -0.368 0.000 0.879 349 E CA -0.384 55.866 56.400 -0.250 0.000 0.756 349 E CB 1.381 31.002 29.700 -0.132 0.000 1.152 349 E HN 0.269 nan 8.360 nan 0.000 0.416 350 F N 2.206 122.133 119.950 -0.039 0.000 2.309 350 F HA 0.090 4.623 4.527 0.010 0.000 0.366 350 F C 1.637 177.476 175.800 0.065 0.000 1.104 350 F CA -0.443 57.560 58.000 0.006 0.000 1.179 350 F CB 0.923 39.911 39.000 -0.020 0.000 1.437 350 F HN 0.425 nan 8.300 nan 0.000 0.528 351 S N 1.467 117.275 115.700 0.180 0.000 2.447 351 S HA 0.101 4.576 4.470 0.008 0.000 0.233 351 S C 0.909 175.638 174.600 0.216 0.000 1.006 351 S CA 0.423 58.724 58.200 0.167 0.000 0.957 351 S CB -0.009 63.269 63.200 0.130 0.000 0.773 351 S HN 0.487 nan 8.310 nan 0.000 0.507 352 A N 0.574 123.563 122.820 0.281 0.000 2.360 352 A HA 0.829 5.154 4.320 0.008 0.000 0.309 352 A C -0.174 177.652 177.584 0.404 0.000 1.311 352 A CA -0.203 52.021 52.037 0.311 0.000 0.805 352 A CB 0.849 20.006 19.000 0.262 0.000 1.144 352 A HN 0.976 nan 8.150 nan 0.000 0.486 353 A N 4.361 127.372 122.820 0.319 0.000 3.307 353 A HA 0.649 4.974 4.320 0.008 0.000 0.289 353 A C -3.083 174.651 177.584 0.250 0.000 1.138 353 A CA -0.991 51.197 52.037 0.252 0.000 0.860 353 A CB 0.524 19.653 19.000 0.215 0.000 1.318 353 A HN 0.502 nan 8.150 nan 0.000 0.551 354 P HA 0.514 nan 4.420 nan 0.000 0.271 354 P C -0.772 176.530 177.300 0.003 0.000 1.216 354 P CA 0.233 63.307 63.100 -0.044 0.000 0.776 354 P CB 0.488 32.110 31.700 -0.130 0.000 0.881 355 F N -0.576 119.300 119.950 -0.123 0.000 2.613 355 F HA 0.797 5.329 4.527 0.007 0.000 0.314 355 F C -0.690 175.021 175.800 -0.147 0.000 1.075 355 F CA -1.147 56.791 58.000 -0.103 0.000 0.945 355 F CB 1.629 40.464 39.000 -0.274 0.000 1.310 355 F HN 0.422 nan 8.300 nan 0.000 0.467 356 S N 0.119 115.886 115.700 0.112 0.000 2.570 356 S HA 0.940 5.415 4.470 0.008 0.000 0.270 356 S C -0.823 173.720 174.600 -0.094 0.000 1.149 356 S CA -0.157 58.041 58.200 -0.002 0.000 0.837 356 S CB 1.458 64.745 63.200 0.145 0.000 1.124 356 S HN 1.542 nan 8.310 nan 0.000 0.465 357 G N -0.030 108.668 108.800 -0.170 0.000 3.366 357 G HA2 0.735 4.700 3.960 0.008 0.000 0.179 357 G HA3 0.735 4.700 3.960 0.008 0.000 0.179 357 G C -1.515 173.355 174.900 -0.049 0.000 1.143 357 G CA -0.295 44.635 45.100 -0.285 0.000 0.810 357 G HN 1.148 nan 8.290 nan 0.000 0.697 358 W N -1.400 119.898 121.300 -0.003 0.000 3.029 358 W HA 0.819 5.482 4.660 0.006 0.000 0.339 358 W C -1.593 174.913 176.519 -0.022 0.000 1.198 358 W CA -2.200 55.155 57.345 0.017 0.000 1.148 358 W CB 0.397 29.916 29.460 0.098 0.000 1.451 358 W HN 0.399 nan 8.180 nan 0.000 0.564 359 Y N 2.509 123.006 120.300 0.328 0.000 2.397 359 Y HA 0.227 4.782 4.550 0.009 0.000 0.335 359 Y C 0.958 176.935 175.900 0.127 0.000 1.213 359 Y CA -0.440 57.732 58.100 0.119 0.000 1.391 359 Y CB 0.962 39.393 38.460 -0.048 0.000 1.293 359 Y HN 0.424 nan 8.280 nan 0.000 0.557 360 M N 2.090 121.840 119.600 0.250 0.000 2.233 360 M HA 0.169 4.654 4.480 0.008 0.000 0.355 360 M C 1.114 177.420 176.300 0.010 0.000 1.191 360 M CA -0.161 55.218 55.300 0.131 0.000 1.101 360 M CB 1.057 33.708 32.600 0.086 0.000 1.592 360 M HN 0.852 nan 8.290 nan 0.000 0.461 361 S N 1.147 116.811 115.700 -0.059 0.000 2.400 361 S HA -0.162 4.313 4.470 0.008 0.000 0.232 361 S C 1.542 176.004 174.600 -0.230 0.000 1.025 361 S CA 1.865 59.946 58.200 -0.197 0.000 0.993 361 S CB -1.225 61.894 63.200 -0.135 0.000 0.808 361 S HN 0.930 nan 8.310 nan 0.000 0.478 362 T N 0.303 114.750 114.554 -0.177 0.000 2.881 362 T HA -0.072 4.283 4.350 0.008 0.000 0.270 362 T C 1.566 176.118 174.700 -0.247 0.000 1.068 362 T CA 1.336 63.285 62.100 -0.252 0.000 1.131 362 T CB -0.646 68.035 68.868 -0.311 0.000 0.871 362 T HN 0.596 nan 8.240 nan 0.000 0.479 363 E N 0.851 120.929 120.200 -0.205 0.000 2.085 363 E HA -0.046 4.309 4.350 0.008 0.000 0.194 363 E C 2.057 178.413 176.600 -0.407 0.000 0.994 363 E CA 1.429 57.712 56.400 -0.195 0.000 0.801 363 E CB -0.289 29.418 29.700 0.012 0.000 0.743 363 E HN 0.610 nan 8.360 nan 0.000 0.453 364 I N -0.049 120.145 120.570 -0.627 0.000 2.364 364 I HA -0.040 4.135 4.170 0.008 0.000 0.241 364 I C 2.558 178.325 176.117 -0.583 0.000 1.082 364 I CA 0.903 61.649 61.300 -0.923 0.000 1.401 364 I CB -0.419 36.906 38.000 -1.125 0.000 1.126 364 I HN 0.093 nan 8.210 nan 0.000 0.429 365 G N 0.124 108.681 108.800 -0.405 0.000 2.422 365 G HA2 -0.144 3.821 3.960 0.008 0.000 0.218 365 G HA3 -0.144 3.821 3.960 0.008 0.000 0.218 365 G C 1.608 176.393 174.900 -0.190 0.000 1.140 365 G CA 1.408 46.362 45.100 -0.243 0.000 0.775 365 G HN 0.292 nan 8.290 nan 0.000 0.545 366 T N -0.050 114.369 114.554 -0.224 0.000 2.980 366 T HA 0.105 4.460 4.350 0.008 0.000 0.239 366 T C 2.520 177.116 174.700 -0.172 0.000 1.011 366 T CA 0.225 62.215 62.100 -0.183 0.000 1.171 366 T CB 0.095 68.838 68.868 -0.209 0.000 0.873 366 T HN 0.010 nan 8.240 nan 0.000 0.431 367 R N 1.972 122.351 120.500 -0.202 0.000 2.051 367 R HA 0.169 4.514 4.340 0.008 0.000 0.225 367 R C 2.173 178.369 176.300 -0.174 0.000 1.155 367 R CA 1.019 57.013 56.100 -0.177 0.000 0.945 367 R CB -1.175 29.026 30.300 -0.165 0.000 0.840 367 R HN 0.301 nan 8.270 nan 0.000 0.432 368 N N 0.992 119.542 118.700 -0.250 0.000 2.166 368 N HA -0.080 4.665 4.740 0.008 0.000 0.186 368 N C 1.936 177.411 175.510 -0.057 0.000 1.019 368 N CA 1.029 53.945 53.050 -0.224 0.000 0.856 368 N CB -0.147 37.894 38.487 -0.743 0.000 0.993 368 N HN 0.191 nan 8.380 nan 0.000 0.426 369 L N -0.942 120.195 121.223 -0.143 0.000 2.298 369 L HA 0.078 4.423 4.340 0.008 0.000 0.209 369 L C 1.427 178.335 176.870 0.063 0.000 1.084 369 L CA 0.461 55.303 54.840 0.003 0.000 0.816 369 L CB 0.184 42.211 42.059 -0.052 0.000 0.967 369 L HN 0.153 nan 8.230 nan 0.000 0.460 370 C N -1.608 117.687 119.300 -0.007 0.000 3.019 370 C HA 0.166 4.631 4.460 0.008 0.000 0.295 370 C C 0.693 175.676 174.990 -0.013 0.000 1.256 370 C CA -0.954 58.068 59.018 0.006 0.000 1.706 370 C CB -0.287 27.443 27.740 -0.018 0.000 2.153 370 C HN 0.304 nan 8.230 nan 0.000 0.618 371 D N 2.505 122.866 120.400 -0.065 0.000 2.506 371 D HA 0.047 4.692 4.640 0.008 0.000 0.234 371 D C -1.481 174.801 176.300 -0.030 0.000 1.143 371 D CA -0.869 53.071 54.000 -0.101 0.000 0.871 371 D CB 0.536 41.115 40.800 -0.368 0.000 1.190 371 D HN 0.148 nan 8.370 nan 0.000 0.459 372 P HA -0.111 nan 4.420 nan 0.000 0.221 372 P C 0.714 178.098 177.300 0.140 0.000 1.150 372 P CA 1.126 64.301 63.100 0.126 0.000 0.800 372 P CB 0.040 31.831 31.700 0.152 0.000 0.787 373 H N -2.777 116.300 119.070 0.012 0.000 2.529 373 H HA 0.339 4.900 4.556 0.008 0.000 0.277 373 H C 0.950 176.278 175.328 0.001 0.000 1.004 373 H CA -0.041 56.010 56.048 0.005 0.000 1.167 373 H CB 0.021 29.787 29.762 0.006 0.000 1.445 373 H HN -0.020 nan 8.280 nan 0.000 0.554 374 R N -0.109 120.279 120.500 -0.187 0.000 2.769 374 R HA 0.185 4.530 4.340 0.008 0.000 0.117 374 R C 1.205 177.452 176.300 -0.089 0.000 1.152 374 R CA -0.642 55.375 56.100 -0.137 0.000 0.887 374 R CB -0.839 29.400 30.300 -0.101 0.000 1.099 374 R HN 0.108 nan 8.270 nan 0.000 0.398 375 Y N 1.508 121.823 120.300 0.025 0.000 2.373 375 Y HA -0.019 4.536 4.550 0.008 0.000 0.293 375 Y C 0.753 176.679 175.900 0.044 0.000 1.129 375 Y CA 1.330 59.463 58.100 0.054 0.000 1.226 375 Y CB -0.105 38.428 38.460 0.121 0.000 1.000 375 Y HN 0.547 nan 8.280 nan 0.000 0.549 376 N N 0.740 119.532 118.700 0.154 0.000 2.738 376 N HA -0.217 4.528 4.740 0.008 0.000 0.249 376 N C 0.467 176.058 175.510 0.135 0.000 1.047 376 N CA 0.370 53.487 53.050 0.111 0.000 0.707 376 N CB -1.082 37.453 38.487 0.080 0.000 0.937 376 N HN 0.608 nan 8.380 nan 0.000 0.545 377 I N -3.414 117.247 120.570 0.152 0.000 3.793 377 I HA 0.030 4.205 4.170 0.008 0.000 0.315 377 I C 1.807 178.016 176.117 0.154 0.000 1.275 377 I CA -0.403 60.984 61.300 0.146 0.000 1.214 377 I CB -0.012 38.076 38.000 0.147 0.000 1.018 377 I HN 0.071 nan 8.210 nan 0.000 0.439 378 L N 1.775 123.100 121.223 0.170 0.000 1.997 378 L HA -0.254 4.091 4.340 0.008 0.000 0.216 378 L C 2.620 179.689 176.870 0.332 0.000 1.074 378 L CA 2.093 57.069 54.840 0.225 0.000 0.763 378 L CB -1.076 41.090 42.059 0.179 0.000 0.890 378 L HN 0.482 nan 8.230 nan 0.000 0.434 379 E N -1.023 119.369 120.200 0.322 0.000 2.077 379 E HA -0.234 4.121 4.350 0.008 0.000 0.193 379 E C 1.763 178.397 176.600 0.057 0.000 0.989 379 E CA 1.319 57.837 56.400 0.196 0.000 0.800 379 E CB 0.057 29.816 29.700 0.098 0.000 0.746 379 E HN 0.512 nan 8.360 nan 0.000 0.452 380 D N -0.010 120.425 120.400 0.059 0.000 2.104 380 D HA -0.157 4.488 4.640 0.008 0.000 0.194 380 D C 2.058 178.348 176.300 -0.016 0.000 0.994 380 D CA 1.091 55.091 54.000 -0.000 0.000 0.830 380 D CB -0.243 40.566 40.800 0.015 0.000 0.959 380 D HN 0.113 nan 8.370 nan 0.000 0.452 381 V N 1.354 121.316 119.914 0.079 0.000 2.427 381 V HA -0.183 3.942 4.120 0.008 0.000 0.248 381 V C 2.507 178.678 176.094 0.129 0.000 1.051 381 V CA 1.645 64.037 62.300 0.153 0.000 1.048 381 V CB -0.695 31.310 31.823 0.304 0.000 0.666 381 V HN 0.173 nan 8.190 nan 0.000 0.456 382 A N -0.314 122.598 122.820 0.153 0.000 1.930 382 A HA -0.136 4.189 4.320 0.008 0.000 0.217 382 A C 2.393 179.958 177.584 -0.032 0.000 1.175 382 A CA 1.859 53.980 52.037 0.140 0.000 0.627 382 A CB -0.588 18.595 19.000 0.305 0.000 0.815 382 A HN 0.324 nan 8.150 nan 0.000 0.443 383 V N -0.725 119.121 119.914 -0.113 0.000 2.343 383 V HA -0.324 3.801 4.120 0.008 0.000 0.247 383 V C 2.643 178.582 176.094 -0.258 0.000 1.051 383 V CA 2.103 64.293 62.300 -0.183 0.000 1.036 383 V CB -0.993 30.723 31.823 -0.178 0.000 0.654 383 V HN 0.720 nan 8.190 nan 0.000 0.451 384 C N -0.479 118.588 119.300 -0.389 0.000 2.413 384 C HA -0.172 4.293 4.460 0.008 0.000 0.277 384 C C 2.657 177.233 174.990 -0.689 0.000 1.265 384 C CA 1.067 59.592 59.018 -0.820 0.000 1.752 384 C CB -1.033 25.790 27.740 -1.528 0.000 1.998 384 C HN 0.527 nan 8.230 nan 0.000 0.489 385 M N -0.255 119.201 119.600 -0.240 0.000 2.618 385 M HA 0.013 4.498 4.480 0.008 0.000 0.240 385 M C 0.586 176.892 176.300 0.009 0.000 1.123 385 M CA 0.993 56.334 55.300 0.069 0.000 1.060 385 M CB -0.432 32.292 32.600 0.205 0.000 1.535 385 M HN 0.311 nan 8.290 nan 0.000 0.507 386 D N 0.793 121.145 120.400 -0.081 0.000 2.870 386 D HA -0.141 4.504 4.640 0.008 0.000 0.228 386 D C -0.721 175.557 176.300 -0.038 0.000 1.147 386 D CA 0.317 54.274 54.000 -0.071 0.000 0.757 386 D CB -0.786 39.981 40.800 -0.054 0.000 1.091 386 D HN 0.292 nan 8.370 nan 0.000 0.429 387 L N -0.118 121.090 121.223 -0.024 0.000 2.439 387 L HA 0.309 4.654 4.340 0.008 0.000 0.261 387 L C 0.959 177.783 176.870 -0.078 0.000 1.153 387 L CA -0.537 54.309 54.840 0.010 0.000 0.808 387 L CB 0.439 42.567 42.059 0.115 0.000 1.126 387 L HN 0.043 nan 8.230 nan 0.000 0.460 388 D N 0.530 120.903 120.400 -0.044 0.000 2.402 388 D HA 0.005 4.650 4.640 0.008 0.000 0.235 388 D C 1.081 177.205 176.300 -0.293 0.000 1.226 388 D CA -0.184 53.748 54.000 -0.112 0.000 0.918 388 D CB 0.777 41.562 40.800 -0.025 0.000 1.043 388 D HN 0.598 nan 8.370 nan 0.000 0.506 389 T N 0.876 115.064 114.554 -0.609 0.000 3.148 389 T HA 0.050 4.405 4.350 0.008 0.000 0.253 389 T C 1.463 175.766 174.700 -0.661 0.000 1.134 389 T CA 0.183 61.474 62.100 -1.348 0.000 1.051 389 T CB 0.041 68.072 68.868 -1.396 0.000 0.959 389 T HN 0.180 nan 8.240 nan 0.000 0.525 390 R N 0.585 120.918 120.500 -0.279 0.000 2.276 390 R HA 0.255 4.600 4.340 0.008 0.000 0.196 390 R C 0.854 177.173 176.300 0.032 0.000 0.961 390 R CA 0.401 56.442 56.100 -0.098 0.000 1.024 390 R CB 0.336 30.590 30.300 -0.077 0.000 0.940 390 R HN 0.368 nan 8.270 nan 0.000 0.480 391 T N -1.182 113.434 114.554 0.104 0.000 2.881 391 T HA 0.133 4.488 4.350 0.008 0.000 0.290 391 T C 1.175 176.057 174.700 0.302 0.000 1.000 391 T CA -0.558 61.641 62.100 0.165 0.000 0.978 391 T CB 1.543 70.470 68.868 0.100 0.000 0.997 391 T HN 0.241 nan 8.240 nan 0.000 0.443 392 T N 1.277 115.964 114.554 0.222 0.000 2.788 392 T HA -0.118 4.237 4.350 0.008 0.000 0.268 392 T C 2.000 176.757 174.700 0.095 0.000 1.044 392 T CA 1.696 63.884 62.100 0.148 0.000 1.139 392 T CB -0.634 68.271 68.868 0.061 0.000 0.867 392 T HN 0.687 nan 8.240 nan 0.000 0.454 393 S N 1.795 117.553 115.700 0.097 0.000 2.607 393 S HA 0.035 4.510 4.470 0.008 0.000 0.224 393 S C 2.030 176.680 174.600 0.083 0.000 0.969 393 S CA 0.509 58.749 58.200 0.065 0.000 0.927 393 S CB -0.707 62.523 63.200 0.050 0.000 0.772 393 S HN 0.740 nan 8.310 nan 0.000 0.533 394 S N 1.790 117.577 115.700 0.145 0.000 2.522 394 S HA 0.182 4.657 4.470 0.008 0.000 0.227 394 S C 1.019 175.703 174.600 0.139 0.000 0.986 394 S CA 0.210 58.503 58.200 0.156 0.000 0.929 394 S CB -1.013 62.315 63.200 0.213 0.000 0.769 394 S HN 0.638 nan 8.310 nan 0.000 0.529 395 L N 0.694 121.967 121.223 0.082 0.000 3.843 395 L HA -0.189 4.156 4.340 0.008 0.000 0.411 395 L C 1.722 178.604 176.870 0.021 0.000 1.205 395 L CA 0.749 55.583 54.840 -0.010 0.000 0.945 395 L CB -2.592 39.468 42.059 0.001 0.000 1.929 395 L HN 0.739 nan 8.230 nan 0.000 0.934 396 W N 0.284 121.595 121.300 0.019 0.000 2.338 396 W HA -0.189 4.475 4.660 0.008 0.000 0.304 396 W C 1.766 178.302 176.519 0.029 0.000 1.212 396 W CA 1.491 58.850 57.345 0.024 0.000 1.264 396 W CB -0.776 28.695 29.460 0.018 0.000 1.142 396 W HN 0.268 nan 8.180 nan 0.000 0.512 397 K N 1.003 120.985 120.400 -0.697 0.000 2.057 397 K HA -0.174 4.151 4.320 0.008 0.000 0.207 397 K C 1.544 178.009 176.600 -0.225 0.000 1.049 397 K CA 2.408 58.320 56.287 -0.625 0.000 0.931 397 K CB -0.378 31.589 32.500 -0.887 0.000 0.714 397 K HN 0.065 nan 8.250 nan 0.000 0.440 398 D N 0.552 120.844 120.400 -0.179 0.000 2.144 398 D HA -0.121 4.524 4.640 0.008 0.000 0.199 398 D C 1.639 177.931 176.300 -0.014 0.000 0.984 398 D CA 1.192 55.141 54.000 -0.086 0.000 0.834 398 D CB 0.048 40.806 40.800 -0.070 0.000 0.955 398 D HN 0.130 nan 8.370 nan 0.000 0.465 399 K N 0.438 120.856 120.400 0.029 0.000 2.057 399 K HA 0.031 4.356 4.320 0.008 0.000 0.206 399 K C 2.191 178.855 176.600 0.107 0.000 1.050 399 K CA 1.069 57.403 56.287 0.077 0.000 0.935 399 K CB -0.105 32.462 32.500 0.111 0.000 0.715 399 K HN 0.081 nan 8.250 nan 0.000 0.439 400 A N 1.562 124.465 122.820 0.138 0.000 1.898 400 A HA -0.082 4.243 4.320 0.008 0.000 0.216 400 A C 2.384 180.050 177.584 0.138 0.000 1.181 400 A CA 1.732 53.880 52.037 0.184 0.000 0.620 400 A CB -0.697 18.449 19.000 0.245 0.000 0.819 400 A HN 0.317 nan 8.150 nan 0.000 0.442 401 A N -0.436 122.424 122.820 0.067 0.000 1.908 401 A HA -0.045 4.280 4.320 0.008 0.000 0.218 401 A C 2.226 179.821 177.584 0.018 0.000 1.181 401 A CA 1.869 53.919 52.037 0.023 0.000 0.627 401 A CB -1.031 17.945 19.000 -0.039 0.000 0.818 401 A HN 0.404 nan 8.150 nan 0.000 0.445 402 V N 0.375 120.306 119.914 0.027 0.000 2.332 402 V HA -0.247 3.878 4.120 0.008 0.000 0.248 402 V C 2.601 178.725 176.094 0.050 0.000 1.055 402 V CA 2.268 64.589 62.300 0.035 0.000 1.038 402 V CB -0.706 31.146 31.823 0.049 0.000 0.651 402 V HN 0.541 nan 8.190 nan 0.000 0.450 403 E N -0.165 120.087 120.200 0.086 0.000 2.072 403 E HA -0.101 4.254 4.350 0.008 0.000 0.190 403 E C 2.158 178.782 176.600 0.041 0.000 0.982 403 E CA 1.139 57.610 56.400 0.117 0.000 0.803 403 E CB -0.313 29.449 29.700 0.104 0.000 0.755 403 E HN 0.582 nan 8.360 nan 0.000 0.453 404 I N 1.803 122.428 120.570 0.091 0.000 2.208 404 I HA -0.285 3.890 4.170 0.008 0.000 0.245 404 I C 2.187 178.287 176.117 -0.029 0.000 1.097 404 I CA 0.949 62.308 61.300 0.099 0.000 1.363 404 I CB -0.366 37.761 38.000 0.211 0.000 1.051 404 I HN 0.085 nan 8.210 nan 0.000 0.413 405 N N 0.695 119.373 118.700 -0.037 0.000 2.120 405 N HA -0.187 4.558 4.740 0.008 0.000 0.188 405 N C 1.926 177.389 175.510 -0.079 0.000 1.024 405 N CA 1.279 54.284 53.050 -0.075 0.000 0.852 405 N CB -0.188 38.257 38.487 -0.071 0.000 1.003 405 N HN 0.212 nan 8.380 nan 0.000 0.424 406 L N 1.435 122.609 121.223 -0.082 0.000 2.093 406 L HA -0.016 4.329 4.340 0.008 0.000 0.208 406 L C 2.226 178.962 176.870 -0.223 0.000 1.085 406 L CA 1.259 56.016 54.840 -0.139 0.000 0.755 406 L CB -0.629 41.327 42.059 -0.172 0.000 0.904 406 L HN 0.043 nan 8.230 nan 0.000 0.435 407 A N -1.259 121.382 122.820 -0.299 0.000 1.902 407 A HA -0.128 4.197 4.320 0.008 0.000 0.217 407 A C 2.258 179.779 177.584 -0.105 0.000 1.181 407 A CA 1.834 53.653 52.037 -0.363 0.000 0.623 407 A CB -1.018 17.462 19.000 -0.866 0.000 0.818 407 A HN 0.274 nan 8.150 nan 0.000 0.443 408 V N -0.017 119.848 119.914 -0.082 0.000 2.295 408 V HA -0.275 3.850 4.120 0.008 0.000 0.246 408 V C 2.587 178.676 176.094 -0.008 0.000 1.049 408 V CA 2.075 64.355 62.300 -0.033 0.000 1.024 408 V CB -0.764 30.950 31.823 -0.181 0.000 0.648 408 V HN 0.570 nan 8.190 nan 0.000 0.447 409 L N -0.585 120.604 121.223 -0.057 0.000 1.994 409 L HA -0.242 4.103 4.340 0.008 0.000 0.208 409 L C 2.626 179.523 176.870 0.045 0.000 1.071 409 L CA 2.309 57.135 54.840 -0.024 0.000 0.745 409 L CB -0.784 41.259 42.059 -0.027 0.000 0.892 409 L HN 0.499 nan 8.230 nan 0.000 0.431 410 H N -0.669 118.357 119.070 -0.073 0.000 2.352 410 H HA -0.150 4.412 4.556 0.009 0.000 0.299 410 H C 2.277 177.597 175.328 -0.014 0.000 1.097 410 H CA 1.992 57.992 56.048 -0.080 0.000 1.311 410 H CB 0.066 29.716 29.762 -0.188 0.000 1.377 410 H HN 0.188 nan 8.280 nan 0.000 0.504 411 S N -0.421 115.260 115.700 -0.032 0.000 2.368 411 S HA -0.076 4.399 4.470 0.008 0.000 0.224 411 S C 1.812 176.410 174.600 -0.004 0.000 1.029 411 S CA 1.048 59.218 58.200 -0.050 0.000 0.988 411 S CB -0.365 62.897 63.200 0.102 0.000 0.838 411 S HN 0.320 nan 8.310 nan 0.000 0.462 412 F N 2.170 122.065 119.950 -0.092 0.000 2.146 412 F HA -0.070 4.462 4.527 0.008 0.000 0.298 412 F C 2.630 178.378 175.800 -0.087 0.000 1.096 412 F CA 0.928 58.895 58.000 -0.056 0.000 1.275 412 F CB -0.720 38.273 39.000 -0.012 0.000 1.008 412 F HN 0.212 nan 8.300 nan 0.000 0.480 413 Q N -0.386 119.453 119.800 0.064 0.000 2.050 413 Q HA -0.214 4.131 4.340 0.008 0.000 0.202 413 Q C 2.277 178.219 176.000 -0.097 0.000 0.980 413 Q CA 1.546 57.333 55.803 -0.026 0.000 0.840 413 Q CB -0.595 28.121 28.738 -0.038 0.000 0.898 413 Q HN 0.337 nan 8.270 nan 0.000 0.424 414 L N 0.527 121.630 121.223 -0.200 0.000 2.042 414 L HA -0.182 4.163 4.340 0.008 0.000 0.210 414 L C 2.057 178.844 176.870 -0.138 0.000 1.076 414 L CA 1.976 56.688 54.840 -0.212 0.000 0.749 414 L CB -0.462 41.387 42.059 -0.350 0.000 0.893 414 L HN 0.164 nan 8.230 nan 0.000 0.432 415 A N -1.562 121.174 122.820 -0.139 0.000 2.206 415 A HA -0.034 4.291 4.320 0.008 0.000 0.211 415 A C 0.844 178.366 177.584 -0.103 0.000 1.158 415 A CA 0.331 52.288 52.037 -0.133 0.000 0.761 415 A CB -0.289 18.592 19.000 -0.199 0.000 0.801 415 A HN 0.455 nan 8.150 nan 0.000 0.473 416 K N -1.086 119.267 120.400 -0.078 0.000 3.125 416 K HA -0.125 4.200 4.320 0.008 0.000 0.268 416 K C -0.710 175.863 176.600 -0.045 0.000 1.078 416 K CA 0.803 57.056 56.287 -0.056 0.000 0.775 416 K CB -2.646 29.820 32.500 -0.056 0.000 1.253 416 K HN 0.285 nan 8.250 nan 0.000 0.486 417 V N 1.244 121.145 119.914 -0.022 0.000 2.417 417 V HA 0.156 4.281 4.120 0.008 0.000 0.291 417 V C 0.856 177.038 176.094 0.147 0.000 1.024 417 V CA -0.664 61.657 62.300 0.034 0.000 0.861 417 V CB 1.927 33.701 31.823 -0.081 0.000 0.985 417 V HN 0.271 nan 8.190 nan 0.000 0.436 418 T N 6.483 121.077 114.554 0.066 0.000 2.905 418 T HA 0.349 4.704 4.350 0.008 0.000 0.299 418 T C -0.244 174.520 174.700 0.107 0.000 1.024 418 T CA 0.968 63.028 62.100 -0.068 0.000 1.151 418 T CB -0.003 68.671 68.868 -0.323 0.000 0.987 418 T HN 0.569 nan 8.240 nan 0.000 0.535 419 I N 2.496 123.067 120.570 0.002 0.000 2.918 419 I HA 0.633 4.808 4.170 0.008 0.000 0.301 419 I C -1.539 174.601 176.117 0.039 0.000 1.312 419 I CA -0.990 60.355 61.300 0.075 0.000 1.007 419 I CB 2.007 39.978 38.000 -0.048 0.000 1.281 419 I HN 0.431 nan 8.210 nan 0.000 0.440 420 V N 5.108 125.112 119.914 0.150 0.000 2.588 420 V HA 0.462 4.587 4.120 0.008 0.000 0.304 420 V C -1.050 175.095 176.094 0.085 0.000 1.042 420 V CA -0.303 62.080 62.300 0.137 0.000 0.877 420 V CB 2.118 34.107 31.823 0.277 0.000 0.996 420 V HN 0.882 nan 8.190 nan 0.000 0.425 421 D N 4.083 124.510 120.400 0.044 0.000 2.377 421 D HA 0.139 4.784 4.640 0.008 0.000 0.245 421 D C 1.241 177.535 176.300 -0.011 0.000 1.196 421 D CA 0.234 54.244 54.000 0.017 0.000 0.962 421 D CB 0.429 41.210 40.800 -0.031 0.000 1.127 421 D HN 0.732 nan 8.370 nan 0.000 0.471 422 H N -0.407 118.564 119.070 -0.165 0.000 2.491 422 H HA -0.100 4.461 4.556 0.008 0.000 0.290 422 H C 0.942 176.136 175.328 -0.223 0.000 1.050 422 H CA 1.173 57.092 56.048 -0.215 0.000 1.309 422 H CB -0.534 29.052 29.762 -0.293 0.000 1.392 422 H HN 0.514 nan 8.280 nan 0.000 0.554 423 H N 1.109 119.986 119.070 -0.322 0.000 2.343 423 H HA 0.191 4.752 4.556 0.008 0.000 0.303 423 H C 2.465 177.770 175.328 -0.038 0.000 1.068 423 H CA 1.283 57.230 56.048 -0.169 0.000 1.359 423 H CB -0.277 29.357 29.762 -0.213 0.000 1.402 423 H HN 0.499 nan 8.280 nan 0.000 0.515 424 A N 1.410 124.281 122.820 0.084 0.000 1.930 424 A HA -0.015 4.310 4.320 0.008 0.000 0.217 424 A C 2.670 180.323 177.584 0.116 0.000 1.175 424 A CA 1.508 53.600 52.037 0.093 0.000 0.627 424 A CB -0.719 18.327 19.000 0.075 0.000 0.815 424 A HN 0.415 nan 8.150 nan 0.000 0.443 425 A N -0.077 122.810 122.820 0.112 0.000 1.877 425 A HA -0.120 4.205 4.320 0.008 0.000 0.216 425 A C 2.466 180.147 177.584 0.162 0.000 1.186 425 A CA 2.616 54.738 52.037 0.142 0.000 0.620 425 A CB -1.386 17.685 19.000 0.118 0.000 0.822 425 A HN 0.737 nan 8.150 nan 0.000 0.443 426 T N -2.746 111.887 114.554 0.132 0.000 2.857 426 T HA -0.064 4.291 4.350 0.008 0.000 0.266 426 T C 1.703 176.535 174.700 0.220 0.000 1.048 426 T CA 1.286 63.489 62.100 0.173 0.000 1.139 426 T CB -0.780 68.156 68.868 0.113 0.000 0.874 426 T HN 0.051 nan 8.240 nan 0.000 0.455 427 V N 2.942 122.958 119.914 0.170 0.000 2.287 427 V HA -0.197 3.928 4.120 0.008 0.000 0.248 427 V C 3.222 179.408 176.094 0.153 0.000 1.053 427 V CA 2.275 64.664 62.300 0.149 0.000 1.027 427 V CB -1.067 30.824 31.823 0.114 0.000 0.646 427 V HN 0.811 nan 8.190 nan 0.000 0.447 428 S N -0.619 115.182 115.700 0.168 0.000 2.428 428 S HA -0.161 4.314 4.470 0.008 0.000 0.230 428 S C 1.914 176.640 174.600 0.210 0.000 1.014 428 S CA 1.204 59.503 58.200 0.165 0.000 0.957 428 S CB -0.660 62.638 63.200 0.163 0.000 0.784 428 S HN 0.520 nan 8.310 nan 0.000 0.499 429 F N 2.223 122.237 119.950 0.108 0.000 2.234 429 F HA 0.130 4.662 4.527 0.008 0.000 0.299 429 F C 2.193 178.084 175.800 0.152 0.000 1.087 429 F CA 1.119 59.197 58.000 0.130 0.000 1.340 429 F CB -0.278 38.778 39.000 0.093 0.000 1.031 429 F HN 0.114 nan 8.300 nan 0.000 0.500 430 M N -0.033 119.639 119.600 0.119 0.000 2.175 430 M HA -0.151 4.334 4.480 0.008 0.000 0.264 430 M C 2.161 178.439 176.300 -0.036 0.000 1.063 430 M CA 1.360 56.677 55.300 0.028 0.000 1.119 430 M CB -1.104 31.561 32.600 0.109 0.000 1.377 430 M HN 0.070 nan 8.290 nan 0.000 0.415 431 K N -0.099 120.308 120.400 0.012 0.000 2.057 431 K HA -0.189 4.136 4.320 0.008 0.000 0.206 431 K C 1.943 178.525 176.600 -0.030 0.000 1.050 431 K CA 1.699 57.990 56.287 0.006 0.000 0.935 431 K CB -0.624 31.904 32.500 0.046 0.000 0.715 431 K HN 0.366 nan 8.250 nan 0.000 0.439 432 H N 0.131 119.114 119.070 -0.144 0.000 2.319 432 H HA -0.035 4.526 4.556 0.008 0.000 0.299 432 H C 1.718 176.882 175.328 -0.272 0.000 1.092 432 H CA 2.286 58.218 56.048 -0.193 0.000 1.302 432 H CB -0.227 29.397 29.762 -0.230 0.000 1.373 432 H HN 0.163 nan 8.280 nan 0.000 0.497 433 L N -0.210 120.718 121.223 -0.491 0.000 2.013 433 L HA -0.211 4.134 4.340 0.008 0.000 0.212 433 L C 2.352 179.064 176.870 -0.263 0.000 1.073 433 L CA 1.961 56.549 54.840 -0.421 0.000 0.753 433 L CB -0.533 41.340 42.059 -0.310 0.000 0.890 433 L HN 0.408 nan 8.230 nan 0.000 0.432 434 D N -0.241 120.052 120.400 -0.178 0.000 2.117 434 D HA -0.183 4.462 4.640 0.008 0.000 0.197 434 D C 1.923 178.152 176.300 -0.119 0.000 0.987 434 D CA 1.099 55.031 54.000 -0.113 0.000 0.829 434 D CB 0.085 40.846 40.800 -0.065 0.000 0.961 434 D HN 0.167 nan 8.370 nan 0.000 0.460 435 N N 0.486 119.103 118.700 -0.138 0.000 2.104 435 N HA -0.137 4.608 4.740 0.008 0.000 0.190 435 N C 1.556 176.983 175.510 -0.138 0.000 1.024 435 N CA 0.917 53.902 53.050 -0.108 0.000 0.853 435 N CB -0.243 38.202 38.487 -0.069 0.000 1.008 435 N HN 0.357 nan 8.380 nan 0.000 0.424 436 E N 0.394 120.437 120.200 -0.261 0.000 2.216 436 E HA -0.108 4.247 4.350 0.008 0.000 0.192 436 E C 1.820 178.326 176.600 -0.157 0.000 0.988 436 E CA 0.342 56.593 56.400 -0.250 0.000 0.834 436 E CB -0.027 29.422 29.700 -0.418 0.000 0.772 436 E HN 0.314 nan 8.360 nan 0.000 0.479 437 Q N 1.713 121.428 119.800 -0.141 0.000 2.050 437 Q HA -0.129 4.216 4.340 0.008 0.000 0.202 437 Q C 1.824 177.781 176.000 -0.072 0.000 0.980 437 Q CA 1.717 57.466 55.803 -0.090 0.000 0.840 437 Q CB 0.026 28.718 28.738 -0.075 0.000 0.898 437 Q HN 0.113 nan 8.270 nan 0.000 0.424 438 K N -0.738 119.622 120.400 -0.068 0.000 2.057 438 K HA -0.032 4.293 4.320 0.008 0.000 0.206 438 K C 2.012 178.585 176.600 -0.045 0.000 1.050 438 K CA 1.156 57.414 56.287 -0.049 0.000 0.935 438 K CB -0.190 32.286 32.500 -0.039 0.000 0.715 438 K HN 0.248 nan 8.250 nan 0.000 0.439 439 A N 1.039 123.830 122.820 -0.048 0.000 1.930 439 A HA -0.022 4.303 4.320 0.008 0.000 0.215 439 A C 1.821 179.379 177.584 -0.042 0.000 1.176 439 A CA 0.983 53.002 52.037 -0.031 0.000 0.632 439 A CB 0.069 19.067 19.000 -0.003 0.000 0.819 439 A HN 0.140 nan 8.150 nan 0.000 0.445 440 R N -2.725 117.737 120.500 -0.064 0.000 2.544 440 R HA 0.233 4.578 4.340 0.008 0.000 0.303 440 R C 0.821 177.080 176.300 -0.068 0.000 0.939 440 R CA 0.585 56.648 56.100 -0.063 0.000 1.102 440 R CB 0.782 31.038 30.300 -0.075 0.000 1.440 440 R HN 0.693 nan 8.270 nan 0.000 0.532 441 G N 0.993 109.748 108.800 -0.074 0.000 2.137 441 G HA2 -0.183 3.782 3.960 0.008 0.000 0.237 441 G HA3 -0.183 3.782 3.960 0.008 0.000 0.237 441 G C 0.203 175.069 174.900 -0.056 0.000 1.002 441 G CA 0.149 45.199 45.100 -0.084 0.000 0.702 441 G HN 0.725 nan 8.290 nan 0.000 0.515 442 G N -2.407 106.372 108.800 -0.035 0.000 2.341 442 G HA2 0.537 4.502 3.960 0.008 0.000 0.293 442 G HA3 0.537 4.502 3.960 0.008 0.000 0.293 442 G C -0.823 174.083 174.900 0.010 0.000 1.298 442 G CA 0.397 45.509 45.100 0.020 0.000 0.868 442 G HN 1.952 nan 8.290 nan 0.000 0.540 443 C N 1.929 121.260 119.300 0.051 0.000 2.705 443 C HA 0.733 5.198 4.460 0.008 0.000 0.369 443 C C -2.573 172.389 174.990 -0.047 0.000 1.069 443 C CA -1.158 57.844 59.018 -0.028 0.000 1.260 443 C CB 1.280 28.948 27.740 -0.120 0.000 1.764 443 C HN 0.708 nan 8.230 nan 0.000 0.469 444 P HA 0.439 nan 4.420 nan 0.000 0.271 444 P C -0.715 176.481 177.300 -0.173 0.000 1.226 444 P CA 0.489 63.223 63.100 -0.609 0.000 0.765 444 P CB 1.183 32.208 31.700 -1.125 0.000 0.835 445 A N 2.548 125.341 122.820 -0.044 0.000 2.488 445 A HA 0.423 4.748 4.320 0.008 0.000 0.298 445 A C -1.154 176.494 177.584 0.107 0.000 1.044 445 A CA -0.551 51.550 52.037 0.107 0.000 0.693 445 A CB 1.302 20.488 19.000 0.309 0.000 1.272 445 A HN 0.440 nan 8.150 nan 0.000 0.402 446 D N 1.925 122.378 120.400 0.088 0.000 2.443 446 D HA 0.151 4.796 4.640 0.008 0.000 0.221 446 D C 0.768 177.213 176.300 0.242 0.000 1.097 446 D CA -0.452 53.631 54.000 0.139 0.000 0.865 446 D CB 0.450 41.261 40.800 0.018 0.000 1.034 446 D HN 0.609 nan 8.370 nan 0.000 0.511 447 W N 4.264 125.621 121.300 0.095 0.000 2.321 447 W HA -0.250 4.415 4.660 0.009 0.000 0.306 447 W C 1.881 178.451 176.519 0.085 0.000 1.217 447 W CA 2.089 59.476 57.345 0.070 0.000 1.257 447 W CB 0.102 29.577 29.460 0.026 0.000 1.145 447 W HN 0.555 nan 8.180 nan 0.000 0.509 448 A N -1.247 121.874 122.820 0.500 0.000 2.019 448 A HA -0.164 4.161 4.320 0.008 0.000 0.219 448 A C 1.427 179.073 177.584 0.103 0.000 1.164 448 A CA 1.505 53.755 52.037 0.355 0.000 0.644 448 A CB -1.193 18.045 19.000 0.398 0.000 0.805 448 A HN 0.531 nan 8.150 nan 0.000 0.449 449 W N -0.938 120.344 121.300 -0.031 0.000 2.704 449 W HA 0.201 4.865 4.660 0.008 0.000 0.266 449 W C 1.833 178.247 176.519 -0.176 0.000 1.266 449 W CA -0.149 57.151 57.345 -0.075 0.000 1.377 449 W CB -0.084 29.360 29.460 -0.027 0.000 1.082 449 W HN 0.123 nan 8.180 nan 0.000 0.608 450 I N -0.080 120.461 120.570 -0.048 0.000 2.286 450 I HA -0.079 4.096 4.170 0.008 0.000 0.245 450 I C 0.690 176.611 176.117 -0.328 0.000 1.104 450 I CA 0.786 61.921 61.300 -0.274 0.000 1.397 450 I CB -1.446 36.324 38.000 -0.384 0.000 1.072 450 I HN -0.410 nan 8.210 nan 0.000 0.417 451 V N 4.285 123.922 119.914 -0.462 0.000 2.529 451 V HA 0.052 4.177 4.120 0.008 0.000 0.292 451 V C -1.858 174.067 176.094 -0.282 0.000 1.028 451 V CA -0.930 61.091 62.300 -0.465 0.000 1.074 451 V CB 0.031 31.339 31.823 -0.860 0.000 0.958 451 V HN 0.146 nan 8.190 nan 0.000 0.481 452 P HA 0.211 nan 4.420 nan 0.000 0.272 452 P C -1.959 175.222 177.300 -0.199 0.000 1.230 452 P CA -1.517 61.469 63.100 -0.189 0.000 0.788 452 P CB 0.049 31.650 31.700 -0.165 0.000 0.949 453 P HA 0.043 nan 4.420 nan 0.000 0.236 453 P C 0.318 177.506 177.300 -0.187 0.000 1.177 453 P CA 0.931 63.916 63.100 -0.192 0.000 0.773 453 P CB 0.142 31.722 31.700 -0.200 0.000 0.878 454 I N -5.894 114.525 120.570 -0.252 0.000 2.797 454 I HA 0.481 4.656 4.170 0.008 0.000 0.307 454 I C 0.173 176.184 176.117 -0.176 0.000 1.033 454 I CA -1.165 60.003 61.300 -0.220 0.000 1.071 454 I CB 1.769 39.612 38.000 -0.261 0.000 1.255 454 I HN -0.380 nan 8.210 nan 0.000 0.445 455 S N 2.221 117.871 115.700 -0.084 0.000 3.521 455 S HA -0.198 4.277 4.470 0.008 0.000 0.328 455 S C 1.399 175.983 174.600 -0.026 0.000 1.165 455 S CA 0.811 59.009 58.200 -0.004 0.000 0.941 455 S CB -1.718 61.570 63.200 0.146 0.000 0.951 455 S HN 1.249 nan 8.310 nan 0.000 0.539 456 G N 2.180 110.929 108.800 -0.084 0.000 2.681 456 G HA2 -0.365 3.600 3.960 0.008 0.000 0.220 456 G HA3 -0.365 3.600 3.960 0.008 0.000 0.220 456 G C 1.404 176.174 174.900 -0.218 0.000 1.210 456 G CA 1.703 46.754 45.100 -0.082 0.000 0.783 456 G HN 1.345 nan 8.290 nan 0.000 0.609 457 S N -0.218 115.085 115.700 -0.662 0.000 2.607 457 S HA 0.189 4.664 4.470 0.008 0.000 0.224 457 S C 1.883 176.402 174.600 -0.134 0.000 0.969 457 S CA 0.493 58.152 58.200 -0.901 0.000 0.927 457 S CB 0.076 62.523 63.200 -1.255 0.000 0.772 457 S HN 0.071 nan 8.310 nan 0.000 0.533 458 L N 2.450 123.652 121.223 -0.035 0.000 2.492 458 L HA 0.243 4.588 4.340 0.008 0.000 0.223 458 L C 1.373 178.357 176.870 0.190 0.000 1.132 458 L CA 0.718 55.621 54.840 0.104 0.000 0.850 458 L CB -0.922 41.220 42.059 0.139 0.000 0.966 458 L HN 0.582 nan 8.230 nan 0.000 0.454 459 T N -4.158 110.501 114.554 0.175 0.000 2.929 459 T HA 0.364 4.718 4.350 0.008 0.000 0.284 459 T C -1.748 173.100 174.700 0.245 0.000 1.014 459 T CA -1.888 60.336 62.100 0.205 0.000 1.051 459 T CB 1.868 70.818 68.868 0.136 0.000 1.028 459 T HN -0.144 nan 8.240 nan 0.000 0.485 460 P HA -0.046 nan 4.420 nan 0.000 0.221 460 P C 1.821 179.313 177.300 0.319 0.000 1.150 460 P CA 0.803 64.093 63.100 0.317 0.000 0.800 460 P CB -0.346 31.491 31.700 0.229 0.000 0.787 461 V N -3.642 116.409 119.914 0.228 0.000 2.626 461 V HA -0.193 3.932 4.120 0.008 0.000 0.252 461 V C 2.321 178.494 176.094 0.132 0.000 1.067 461 V CA 1.176 63.582 62.300 0.177 0.000 1.081 461 V CB -2.241 29.627 31.823 0.074 0.000 0.686 461 V HN -0.122 nan 8.190 nan 0.000 0.468 462 F N 1.826 121.726 119.950 -0.084 0.000 2.154 462 F HA -0.178 4.353 4.527 0.008 0.000 0.301 462 F C 2.393 178.293 175.800 0.168 0.000 1.087 462 F CA 2.254 60.219 58.000 -0.059 0.000 1.274 462 F CB -0.235 38.594 39.000 -0.285 0.000 1.009 462 F HN 0.301 nan 8.300 nan 0.000 0.485 463 H N -1.104 118.292 119.070 0.544 0.000 2.526 463 H HA 0.143 4.703 4.556 0.008 0.000 0.274 463 H C 0.201 175.780 175.328 0.418 0.000 0.999 463 H CA 0.176 56.501 56.048 0.462 0.000 1.157 463 H CB -0.140 29.872 29.762 0.417 0.000 1.407 463 H HN 0.251 nan 8.280 nan 0.000 0.568 464 Q N 1.940 122.020 119.800 0.467 0.000 2.347 464 Q HA 0.173 4.518 4.340 0.008 0.000 0.262 464 Q C -0.585 175.653 176.000 0.396 0.000 0.980 464 Q CA -0.446 55.586 55.803 0.381 0.000 0.867 464 Q CB 0.830 29.759 28.738 0.317 0.000 1.242 464 Q HN 0.219 nan 8.270 nan 0.000 0.453 465 E N 3.337 123.719 120.200 0.304 0.000 2.398 465 E HA 0.233 4.588 4.350 0.008 0.000 0.263 465 E C -0.476 176.261 176.600 0.229 0.000 1.046 465 E CA 0.392 56.925 56.400 0.221 0.000 0.908 465 E CB 0.771 30.577 29.700 0.177 0.000 0.963 465 E HN 0.597 nan 8.360 nan 0.000 0.431 466 M N 1.346 121.079 119.600 0.222 0.000 2.501 466 M HA 0.368 4.853 4.480 0.008 0.000 0.293 466 M C -1.273 175.141 176.300 0.190 0.000 1.192 466 M CA -0.973 54.468 55.300 0.235 0.000 0.886 466 M CB 2.416 35.210 32.600 0.324 0.000 1.710 466 M HN 0.155 nan 8.290 nan 0.000 0.457 467 V N 1.603 121.639 119.914 0.203 0.000 2.459 467 V HA 0.438 4.563 4.120 0.008 0.000 0.295 467 V C -0.636 175.595 176.094 0.227 0.000 1.029 467 V CA -0.710 61.741 62.300 0.251 0.000 0.874 467 V CB 1.666 33.691 31.823 0.336 0.000 0.985 467 V HN 0.883 nan 8.190 nan 0.000 0.438 468 N N 3.551 122.379 118.700 0.214 0.000 2.372 468 N HA 0.689 5.434 4.740 0.008 0.000 0.285 468 N C -1.714 173.909 175.510 0.188 0.000 1.008 468 N CA -0.393 52.699 53.050 0.070 0.000 0.880 468 N CB 1.809 40.336 38.487 0.067 0.000 1.239 468 N HN 0.747 nan 8.380 nan 0.000 0.484 469 Y N 0.887 121.211 120.300 0.039 0.000 2.677 469 Y HA 0.484 5.039 4.550 0.008 0.000 0.334 469 Y C -1.444 174.464 175.900 0.014 0.000 1.196 469 Y CA -1.155 56.962 58.100 0.028 0.000 1.059 469 Y CB 0.689 39.170 38.460 0.035 0.000 1.315 469 Y HN 0.179 nan 8.280 nan 0.000 0.455 470 I N 3.631 124.311 120.570 0.184 0.000 2.304 470 I HA 0.382 4.557 4.170 0.008 0.000 0.291 470 I C -0.733 175.457 176.117 0.122 0.000 1.018 470 I CA -0.397 60.951 61.300 0.079 0.000 1.260 470 I CB 0.811 38.842 38.000 0.052 0.000 1.390 470 I HN 0.419 nan 8.210 nan 0.000 0.475 471 L N 5.196 126.456 121.223 0.062 0.000 2.334 471 L HA 0.541 4.886 4.340 0.008 0.000 0.273 471 L C 0.090 176.961 176.870 0.002 0.000 1.013 471 L CA -0.487 54.390 54.840 0.063 0.000 0.816 471 L CB 1.940 44.038 42.059 0.064 0.000 1.278 471 L HN 0.500 nan 8.230 nan 0.000 0.431 472 S N 1.847 117.560 115.700 0.021 0.000 2.503 472 S HA 0.621 5.096 4.470 0.008 0.000 0.301 472 S C -2.533 172.088 174.600 0.036 0.000 1.087 472 S CA -1.482 56.718 58.200 0.001 0.000 1.042 472 S CB 1.688 64.905 63.200 0.028 0.000 1.043 472 S HN 0.241 nan 8.310 nan 0.000 0.489 473 P HA 0.344 nan 4.420 nan 0.000 0.268 473 P C -1.348 175.826 177.300 -0.211 0.000 1.208 473 P CA 0.006 63.025 63.100 -0.136 0.000 0.777 473 P CB 0.515 32.093 31.700 -0.202 0.000 0.875 474 A N 1.858 124.514 122.820 -0.272 0.000 2.587 474 A HA 0.699 5.024 4.320 0.008 0.000 0.293 474 A C -1.423 175.918 177.584 -0.405 0.000 1.087 474 A CA -0.491 51.379 52.037 -0.279 0.000 0.692 474 A CB 0.801 19.724 19.000 -0.128 0.000 1.291 474 A HN 0.291 nan 8.150 nan 0.000 0.407 475 F N 0.995 120.857 119.950 -0.147 0.000 2.394 475 F HA 0.664 5.195 4.527 0.007 0.000 0.340 475 F C 1.066 176.751 175.800 -0.192 0.000 1.105 475 F CA 0.242 58.148 58.000 -0.157 0.000 1.124 475 F CB 1.462 40.333 39.000 -0.217 0.000 1.145 475 F HN 0.512 nan 8.300 nan 0.000 0.505 476 R N 1.528 122.040 120.500 0.019 0.000 2.795 476 R HA 0.436 4.781 4.340 0.008 0.000 0.275 476 R C -1.443 174.789 176.300 -0.113 0.000 0.981 476 R CA -1.218 54.827 56.100 -0.091 0.000 0.917 476 R CB 1.807 32.100 30.300 -0.011 0.000 1.202 476 R HN 0.431 nan 8.270 nan 0.000 0.469 477 Y N 1.421 121.748 120.300 0.045 0.000 2.379 477 Y HA 0.075 4.630 4.550 0.009 0.000 0.337 477 Y C 0.764 176.669 175.900 0.008 0.000 1.238 477 Y CA 0.173 58.289 58.100 0.026 0.000 1.405 477 Y CB 0.636 39.099 38.460 0.005 0.000 1.310 477 Y HN 0.426 nan 8.280 nan 0.000 0.569 478 Q N 1.040 120.931 119.800 0.152 0.000 2.456 478 Q HA 0.653 4.998 4.340 0.008 0.000 0.284 478 Q C -3.035 172.946 176.000 -0.032 0.000 1.061 478 Q CA -2.482 53.347 55.803 0.044 0.000 0.799 478 Q CB 1.611 30.366 28.738 0.027 0.000 1.445 478 Q HN 0.299 nan 8.270 nan 0.000 0.411 479 P HA 0.112 nan 4.420 nan 0.000 0.269 479 P C -0.943 176.158 177.300 -0.332 0.000 1.209 479 P CA -0.110 62.875 63.100 -0.191 0.000 0.776 479 P CB 0.365 31.959 31.700 -0.175 0.000 0.876 480 D N 3.387 123.469 120.400 -0.531 0.000 2.488 480 D HA -0.014 4.631 4.640 0.008 0.000 0.238 480 D C -1.256 174.426 176.300 -1.030 0.000 1.138 480 D CA -0.746 52.650 54.000 -1.007 0.000 0.873 480 D CB 0.243 40.066 40.800 -1.629 0.000 1.183 480 D HN 0.238 nan 8.370 nan 0.000 0.458 481 P HA -0.032 nan 4.420 nan 0.000 0.221 481 P C 0.245 177.170 177.300 -0.625 0.000 1.150 481 P CA 0.599 63.271 63.100 -0.713 0.000 0.800 481 P CB 0.084 31.279 31.700 -0.842 0.000 0.787 482 W N 0.000 120.860 121.300 -0.733 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.073 57.345 -0.453 0.000 1.226 482 W CB 0.000 29.217 29.460 -0.405 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535