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 3nli_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX 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 RDLCDPHRYN 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 0.009 0.000 0.244 67 G C 0.000 174.682 174.900 -0.363 0.000 0.946 67 G CA 0.000 44.850 45.100 -0.417 0.000 0.502 68 P HA 0.556 nan 4.420 nan 0.000 0.297 68 P C -0.814 176.432 177.300 -0.090 0.000 1.307 68 P CA -0.524 62.472 63.100 -0.173 0.000 0.773 68 P CB 1.292 33.008 31.700 0.027 0.000 1.265 69 K N -0.256 120.041 120.400 -0.173 0.000 2.751 69 K HA 0.361 4.686 4.320 0.009 0.000 0.252 69 K C -1.225 175.032 176.600 -0.571 0.000 1.277 69 K CA 0.080 56.191 56.287 -0.293 0.000 1.226 69 K CB -1.424 30.883 32.500 -0.320 0.000 1.658 69 K HN 0.269 nan 8.250 nan 0.000 0.303 70 F N 0.096 120.067 119.950 0.035 0.000 2.631 70 F HA 0.363 4.895 4.527 0.009 0.000 0.308 70 F C -2.049 173.852 175.800 0.169 0.000 1.097 70 F CA -2.641 55.402 58.000 0.071 0.000 0.952 70 F CB 1.596 40.639 39.000 0.071 0.000 1.307 70 F HN 0.086 nan 8.300 nan 0.000 0.450 71 P HA 0.048 nan 4.420 nan 0.000 0.264 71 P C -0.776 176.630 177.300 0.177 0.000 1.193 71 P CA -0.089 63.128 63.100 0.195 0.000 0.763 71 P CB 0.507 32.287 31.700 0.132 0.000 0.810 72 R N 2.899 123.434 120.500 0.059 0.000 2.340 72 R HA 0.385 4.730 4.340 0.009 0.000 0.300 72 R C -1.206 174.978 176.300 -0.193 0.000 1.069 72 R CA -0.442 55.475 56.100 -0.306 0.000 0.984 72 R CB 0.460 30.618 30.300 -0.237 0.000 1.003 72 R HN 0.235 nan 8.270 nan 0.000 0.459 73 V N 5.285 125.041 119.914 -0.262 0.000 2.407 73 V HA 0.313 4.438 4.120 0.009 0.000 0.291 73 V C -0.366 175.643 176.094 -0.142 0.000 1.018 73 V CA -0.750 61.484 62.300 -0.111 0.000 0.842 73 V CB 1.463 33.260 31.823 -0.044 0.000 0.996 73 V HN 0.722 nan 8.190 nan 0.000 0.426 74 K N 3.920 124.261 120.400 -0.099 0.000 2.207 74 K HA 0.441 4.767 4.320 0.009 0.000 0.255 74 K C -0.462 176.064 176.600 -0.124 0.000 0.941 74 K CA -0.669 55.485 56.287 -0.223 0.000 0.825 74 K CB 1.373 33.593 32.500 -0.468 0.000 1.119 74 K HN 0.703 nan 8.250 nan 0.000 0.430 75 N N 3.925 122.535 118.700 -0.149 0.000 2.425 75 N HA 0.099 4.844 4.740 0.009 0.000 0.268 75 N C -0.342 175.124 175.510 -0.073 0.000 0.991 75 N CA -0.316 52.742 53.050 0.014 0.000 0.931 75 N CB 0.554 39.073 38.487 0.053 0.000 1.130 75 N HN 0.684 nan 8.380 nan 0.000 0.493 76 W N 2.090 123.470 121.300 0.133 0.000 2.905 76 W HA 0.159 4.825 4.660 0.009 0.000 0.251 76 W C 2.088 178.650 176.519 0.073 0.000 1.305 76 W CA -0.128 57.283 57.345 0.111 0.000 1.465 76 W CB 0.343 29.894 29.460 0.151 0.000 1.122 76 W HN 0.668 nan 8.180 nan 0.000 0.659 77 E N 0.485 120.817 120.200 0.220 0.000 2.076 77 E HA -0.123 4.232 4.350 0.009 0.000 0.190 77 E C 1.694 178.312 176.600 0.030 0.000 0.979 77 E CA 1.087 57.512 56.400 0.042 0.000 0.807 77 E CB -0.186 29.485 29.700 -0.048 0.000 0.761 77 E HN 0.260 nan 8.360 nan 0.000 0.454 78 L N -1.165 120.074 121.223 0.028 0.000 2.556 78 L HA 0.320 4.666 4.340 0.009 0.000 0.226 78 L C 1.597 178.444 176.870 -0.039 0.000 1.089 78 L CA 0.439 55.278 54.840 -0.002 0.000 0.864 78 L CB 0.598 42.661 42.059 0.006 0.000 1.067 78 L HN 0.413 nan 8.230 nan 0.000 0.477 79 G N 0.421 109.169 108.800 -0.086 0.000 2.179 79 G HA2 -0.308 3.658 3.960 0.009 0.000 0.260 79 G HA3 -0.308 3.658 3.960 0.009 0.000 0.260 79 G C 0.413 175.212 174.900 -0.168 0.000 0.977 79 G CA 0.396 45.400 45.100 -0.160 0.000 0.641 79 G HN 0.450 nan 8.290 nan 0.000 0.533 80 S N 0.341 115.967 115.700 -0.123 0.000 2.592 80 S HA 0.757 5.232 4.470 0.009 0.000 0.271 80 S C 0.104 174.618 174.600 -0.144 0.000 1.326 80 S CA -0.538 57.599 58.200 -0.105 0.000 1.024 80 S CB 1.895 65.059 63.200 -0.060 0.000 0.921 80 S HN 0.521 nan 8.310 nan 0.000 0.527 81 I N 2.311 122.802 120.570 -0.133 0.000 2.545 81 I HA 0.515 4.690 4.170 0.009 0.000 0.292 81 I C 0.377 176.398 176.117 -0.160 0.000 1.040 81 I CA -0.294 60.894 61.300 -0.187 0.000 1.068 81 I CB 1.571 39.453 38.000 -0.198 0.000 1.251 81 I HN 1.037 nan 8.210 nan 0.000 0.424 82 T N 2.013 116.436 114.554 -0.219 0.000 2.887 82 T HA 0.717 5.073 4.350 0.009 0.000 0.292 82 T C -1.245 173.254 174.700 -0.335 0.000 1.087 82 T CA -0.678 61.328 62.100 -0.156 0.000 1.009 82 T CB 1.987 70.816 68.868 -0.066 0.000 1.203 82 T HN 0.265 nan 8.240 nan 0.000 0.518 83 Y N 0.180 120.471 120.300 -0.016 0.000 2.376 83 Y HA 0.450 5.006 4.550 0.009 0.000 0.340 83 Y C -0.019 175.855 175.900 -0.044 0.000 0.965 83 Y CA -0.970 57.131 58.100 0.001 0.000 1.078 83 Y CB 1.715 40.186 38.460 0.019 0.000 1.193 83 Y HN 0.714 nan 8.280 nan 0.000 0.452 84 D N 2.116 122.588 120.400 0.121 0.000 2.339 84 D HA 0.071 4.717 4.640 0.009 0.000 0.241 84 D C 0.712 176.979 176.300 -0.055 0.000 1.183 84 D CA 0.144 54.169 54.000 0.041 0.000 0.859 84 D CB 1.304 42.159 40.800 0.092 0.000 1.067 84 D HN 0.802 nan 8.370 nan 0.000 0.484 85 T N 1.195 115.596 114.554 -0.254 0.000 3.014 85 T HA -0.058 4.297 4.350 0.009 0.000 0.250 85 T C 1.905 176.466 174.700 -0.231 0.000 1.060 85 T CA -0.226 61.557 62.100 -0.528 0.000 1.040 85 T CB 0.053 68.442 68.868 -0.799 0.000 0.971 85 T HN 0.267 nan 8.240 nan 0.000 0.497 86 L N 2.513 123.652 121.223 -0.141 0.000 2.127 86 L HA -0.004 4.341 4.340 0.009 0.000 0.211 86 L C 2.623 179.370 176.870 -0.205 0.000 1.089 86 L CA 1.359 56.154 54.840 -0.074 0.000 0.757 86 L CB -0.942 41.156 42.059 0.065 0.000 0.899 86 L HN 0.670 nan 8.230 nan 0.000 0.434 87 C N -1.637 117.352 119.300 -0.517 0.000 2.419 87 C HA 0.042 4.507 4.460 0.009 0.000 0.283 87 C C 2.825 177.606 174.990 -0.348 0.000 1.373 87 C CA 0.136 58.566 59.018 -0.979 0.000 1.781 87 C CB -2.207 24.921 27.740 -1.019 0.000 1.886 87 C HN 0.592 nan 8.230 nan 0.000 0.520 88 A N 0.281 123.035 122.820 -0.110 0.000 2.024 88 A HA -0.144 4.181 4.320 0.009 0.000 0.220 88 A C 2.246 179.828 177.584 -0.003 0.000 1.164 88 A CA 1.693 53.735 52.037 0.009 0.000 0.643 88 A CB -0.484 18.600 19.000 0.141 0.000 0.806 88 A HN 0.675 nan 8.150 nan 0.000 0.451 89 Q N 0.157 119.948 119.800 -0.016 0.000 2.435 89 Q HA 0.044 4.389 4.340 0.009 0.000 0.207 89 Q C 0.900 176.930 176.000 0.050 0.000 0.956 89 Q CA 0.475 56.295 55.803 0.027 0.000 0.917 89 Q CB -0.570 28.194 28.738 0.043 0.000 0.997 89 Q HN 0.519 nan 8.270 nan 0.000 0.497 90 S N 1.222 116.944 115.700 0.036 0.000 2.515 90 S HA -0.004 4.471 4.470 0.009 0.000 0.285 90 S C 0.862 175.499 174.600 0.062 0.000 1.265 90 S CA -0.028 58.222 58.200 0.085 0.000 1.079 90 S CB 0.392 63.652 63.200 0.101 0.000 0.877 90 S HN 0.127 nan 8.310 nan 0.000 0.493 91 Q N 2.748 122.590 119.800 0.071 0.000 2.247 91 Q HA 0.218 4.563 4.340 0.009 0.000 0.211 91 Q C -0.083 175.948 176.000 0.051 0.000 0.861 91 Q CA 0.152 55.988 55.803 0.056 0.000 0.949 91 Q CB 0.618 29.393 28.738 0.061 0.000 1.115 91 Q HN 0.801 nan 8.270 nan 0.000 0.507 92 Q N 0.841 120.676 119.800 0.059 0.000 2.305 92 Q HA 0.210 4.555 4.340 0.009 0.000 0.271 92 Q C -1.520 174.513 176.000 0.054 0.000 1.046 92 Q CA -0.486 55.347 55.803 0.051 0.000 0.798 92 Q CB 1.535 30.302 28.738 0.047 0.000 1.286 92 Q HN -0.110 nan 8.270 nan 0.000 0.435 93 D N 2.404 122.829 120.400 0.042 0.000 2.424 93 D HA 0.267 4.913 4.640 0.009 0.000 0.244 93 D C 0.280 176.605 176.300 0.041 0.000 1.134 93 D CA 0.478 54.502 54.000 0.041 0.000 0.881 93 D CB 1.257 42.075 40.800 0.030 0.000 1.191 93 D HN 0.660 nan 8.370 nan 0.000 0.445 94 G N 1.406 110.235 108.800 0.047 0.000 2.531 94 G HA2 0.350 4.315 3.960 0.009 0.000 0.281 94 G HA3 0.350 4.315 3.960 0.009 0.000 0.281 94 G C -1.492 173.426 174.900 0.030 0.000 1.382 94 G CA -0.613 44.510 45.100 0.039 0.000 1.045 94 G HN 0.369 nan 8.290 nan 0.000 0.533 95 P HA 0.206 nan 4.420 nan 0.000 0.261 95 P C 0.127 177.440 177.300 0.022 0.000 1.268 95 P CA -0.149 62.964 63.100 0.021 0.000 0.833 95 P CB 0.152 31.863 31.700 0.018 0.000 1.231 96 C N 0.959 120.275 119.300 0.026 0.000 2.534 96 C HA 0.591 5.057 4.460 0.009 0.000 0.385 96 C C 1.131 176.133 174.990 0.020 0.000 1.264 96 C CA 0.129 59.161 59.018 0.024 0.000 2.342 96 C CB 0.861 28.619 27.740 0.029 0.000 2.564 96 C HN 0.382 nan 8.230 nan 0.000 0.603 97 T N -0.930 113.633 114.554 0.015 0.000 2.864 97 T HA 0.454 4.809 4.350 0.009 0.000 0.289 97 T C -2.284 172.422 174.700 0.010 0.000 1.082 97 T CA -1.201 60.907 62.100 0.012 0.000 1.009 97 T CB 1.207 70.081 68.868 0.009 0.000 1.234 97 T HN 0.289 nan 8.240 nan 0.000 0.526 98 P HA 0.015 nan 4.420 nan 0.000 0.218 98 P C 1.551 178.852 177.300 0.003 0.000 1.148 98 P CA 0.742 63.844 63.100 0.005 0.000 0.822 98 P CB 0.111 31.812 31.700 0.003 0.000 0.784 99 R N -0.369 120.133 120.500 0.003 0.000 2.075 99 R HA -0.070 4.276 4.340 0.009 0.000 0.232 99 R C 0.646 176.947 176.300 0.001 0.000 1.126 99 R CA 1.025 57.126 56.100 0.002 0.000 0.963 99 R CB 0.163 30.464 30.300 0.002 0.000 0.858 99 R HN 0.090 nan 8.270 nan 0.000 0.435 100 R N -0.405 120.097 120.500 0.003 0.000 2.604 100 R HA 0.141 4.487 4.340 0.009 0.000 0.270 100 R C -1.756 174.547 176.300 0.006 0.000 1.052 100 R CA -0.747 55.354 56.100 0.003 0.000 0.902 100 R CB 0.038 30.339 30.300 0.003 0.000 1.233 100 R HN 0.089 nan 8.270 nan 0.000 0.455 101 C N 3.778 123.080 119.300 0.004 0.000 2.435 101 C HA 0.538 5.003 4.460 0.009 0.000 0.375 101 C C 0.299 175.296 174.990 0.011 0.000 1.281 101 C CA -0.506 58.516 59.018 0.007 0.000 1.963 101 C CB -0.534 27.206 27.740 0.000 0.000 2.490 101 C HN 0.674 nan 8.230 nan 0.000 0.557 102 L N 6.147 127.382 121.223 0.019 0.000 3.168 102 L HA 0.340 4.686 4.340 0.009 0.000 0.277 102 L C 1.998 178.888 176.870 0.033 0.000 1.245 102 L CA 0.678 55.532 54.840 0.023 0.000 1.035 102 L CB -0.221 41.850 42.059 0.020 0.000 1.399 102 L HN 1.042 nan 8.230 nan 0.000 0.580 103 G N -0.438 108.384 108.800 0.037 0.000 2.479 103 G HA2 -0.253 3.712 3.960 0.009 0.000 0.220 103 G HA3 -0.253 3.712 3.960 0.009 0.000 0.220 103 G C 1.446 176.396 174.900 0.083 0.000 1.115 103 G CA 1.139 46.272 45.100 0.054 0.000 0.757 103 G HN 0.512 nan 8.290 nan 0.000 0.560 104 S N -0.246 115.501 115.700 0.080 0.000 2.593 104 S HA 0.333 4.808 4.470 0.009 0.000 0.217 104 S C 0.820 175.488 174.600 0.113 0.000 0.966 104 S CA -0.527 57.740 58.200 0.112 0.000 0.914 104 S CB -0.177 63.073 63.200 0.083 0.000 0.776 104 S HN 0.148 nan 8.310 nan 0.000 0.523 105 L N 1.889 123.162 121.223 0.082 0.000 2.349 105 L HA 0.281 4.627 4.340 0.009 0.000 0.275 105 L C 1.463 178.388 176.870 0.091 0.000 1.115 105 L CA -0.562 54.319 54.840 0.068 0.000 0.820 105 L CB 1.031 43.112 42.059 0.037 0.000 1.135 105 L HN 0.020 nan 8.230 nan 0.000 0.445 106 V N 4.010 123.985 119.914 0.102 0.000 2.270 106 V HA -0.163 3.962 4.120 0.009 0.000 0.245 106 V C 0.986 177.080 176.094 0.000 0.000 1.043 106 V CA 1.237 63.614 62.300 0.128 0.000 1.014 106 V CB -0.180 31.716 31.823 0.122 0.000 0.645 106 V HN 0.509 nan 8.190 nan 0.000 0.447 107 L N 2.825 124.030 121.223 -0.030 0.000 2.255 107 L HA 0.369 4.714 4.340 0.009 0.000 0.289 107 L C -2.261 174.604 176.870 -0.009 0.000 1.046 107 L CA -1.586 53.226 54.840 -0.047 0.000 0.816 107 L CB 1.082 43.112 42.059 -0.048 0.000 1.197 107 L HN 0.223 nan 8.230 nan 0.000 0.427 108 P HA 0.304 nan 4.420 nan 0.000 0.280 108 P C -0.523 176.785 177.300 0.013 0.000 1.244 108 P CA -0.714 62.389 63.100 0.005 0.000 0.784 108 P CB 1.250 32.951 31.700 0.001 0.000 0.913 123 E N 0.262 120.466 120.200 0.007 0.000 2.077 123 E HA -0.196 4.159 4.350 0.009 0.000 0.193 123 E C 1.980 178.586 176.600 0.011 0.000 0.989 123 E CA 1.821 58.224 56.400 0.006 0.000 0.800 123 E CB -0.075 29.628 29.700 0.005 0.000 0.746 123 E HN 0.631 nan 8.360 nan 0.000 0.452 124 Q N 0.320 120.129 119.800 0.014 0.000 2.046 124 Q HA -0.087 4.258 4.340 0.009 0.000 0.200 124 Q C 2.036 178.053 176.000 0.028 0.000 0.975 124 Q CA 1.237 57.052 55.803 0.019 0.000 0.836 124 Q CB -0.360 28.387 28.738 0.016 0.000 0.896 124 Q HN 0.349 nan 8.270 nan 0.000 0.428 125 L N -0.404 120.837 121.223 0.030 0.000 1.989 125 L HA -0.179 4.167 4.340 0.009 0.000 0.211 125 L C 2.045 178.943 176.870 0.047 0.000 1.071 125 L CA 1.286 56.157 54.840 0.052 0.000 0.749 125 L CB -0.405 41.689 42.059 0.059 0.000 0.890 125 L HN 0.381 nan 8.230 nan 0.000 0.431 126 L N -0.107 121.124 121.223 0.013 0.000 2.083 126 L HA -0.198 4.147 4.340 0.009 0.000 0.209 126 L C 2.971 179.837 176.870 -0.007 0.000 1.083 126 L CA 2.126 56.952 54.840 -0.023 0.000 0.752 126 L CB -0.732 41.310 42.059 -0.027 0.000 0.899 126 L HN 0.455 nan 8.230 nan 0.000 0.433 127 S N -1.777 113.932 115.700 0.016 0.000 2.368 127 S HA -0.232 4.243 4.470 0.009 0.000 0.224 127 S C 1.862 176.497 174.600 0.058 0.000 1.029 127 S CA 1.025 59.242 58.200 0.030 0.000 0.988 127 S CB -0.523 62.694 63.200 0.027 0.000 0.838 127 S HN 0.581 nan 8.310 nan 0.000 0.462 128 Q N 1.104 120.946 119.800 0.070 0.000 2.124 128 Q HA 0.052 4.397 4.340 0.009 0.000 0.202 128 Q C 2.627 178.725 176.000 0.163 0.000 0.977 128 Q CA 1.380 57.248 55.803 0.108 0.000 0.850 128 Q CB -0.539 28.255 28.738 0.093 0.000 0.901 128 Q HN 0.782 nan 8.270 nan 0.000 0.429 129 A N 1.351 124.245 122.820 0.123 0.000 1.858 129 A HA -0.198 4.127 4.320 0.009 0.000 0.216 129 A C 2.016 179.671 177.584 0.118 0.000 1.190 129 A CA 1.272 53.370 52.037 0.102 0.000 0.617 129 A CB -0.439 18.406 19.000 -0.258 0.000 0.827 129 A HN 0.193 nan 8.150 nan 0.000 0.443 130 R N -0.581 119.949 120.500 0.050 0.000 2.096 130 R HA -0.214 4.131 4.340 0.009 0.000 0.240 130 R C 2.077 178.455 176.300 0.131 0.000 1.139 130 R CA 1.901 58.041 56.100 0.067 0.000 0.952 130 R CB -0.568 29.749 30.300 0.028 0.000 0.854 130 R HN 0.768 nan 8.270 nan 0.000 0.436 131 D N -0.094 120.391 120.400 0.141 0.000 2.104 131 D HA -0.224 4.422 4.640 0.009 0.000 0.194 131 D C 1.724 178.153 176.300 0.215 0.000 0.994 131 D CA 1.208 55.303 54.000 0.158 0.000 0.830 131 D CB -0.121 40.767 40.800 0.147 0.000 0.959 131 D HN 0.160 nan 8.370 nan 0.000 0.452 132 F N 0.807 120.850 119.950 0.155 0.000 2.134 132 F HA -0.105 4.427 4.527 0.008 0.000 0.299 132 F C 1.944 177.898 175.800 0.257 0.000 1.097 132 F CA 1.122 59.251 58.000 0.216 0.000 1.264 132 F CB -0.215 38.919 39.000 0.224 0.000 1.001 132 F HN 0.023 nan 8.300 nan 0.000 0.479 133 I N 0.843 121.461 120.570 0.080 0.000 2.286 133 I HA -0.290 3.885 4.170 0.009 0.000 0.248 133 I C 1.933 178.112 176.117 0.104 0.000 1.115 133 I CA 1.155 62.505 61.300 0.083 0.000 1.392 133 I CB -1.641 36.504 38.000 0.241 0.000 1.065 133 I HN 0.225 nan 8.210 nan 0.000 0.418 134 N N 1.046 119.824 118.700 0.131 0.000 2.120 134 N HA -0.194 4.552 4.740 0.009 0.000 0.188 134 N C 1.840 177.304 175.510 -0.077 0.000 1.024 134 N CA 1.143 54.239 53.050 0.077 0.000 0.852 134 N CB -0.356 38.219 38.487 0.147 0.000 1.003 134 N HN 0.496 nan 8.380 nan 0.000 0.424 135 Q N -0.735 119.028 119.800 -0.061 0.000 2.084 135 Q HA -0.170 4.175 4.340 0.009 0.000 0.202 135 Q C 1.756 177.528 176.000 -0.380 0.000 0.978 135 Q CA 1.226 56.990 55.803 -0.066 0.000 0.844 135 Q CB -0.261 28.577 28.738 0.166 0.000 0.898 135 Q HN 0.475 nan 8.270 nan 0.000 0.426 136 Y N 0.052 119.907 120.300 -0.741 0.000 2.145 136 Y HA -0.288 4.266 4.550 0.007 0.000 0.286 136 Y C 1.719 177.095 175.900 -0.874 0.000 1.145 136 Y CA 1.593 59.003 58.100 -1.150 0.000 1.148 136 Y CB -0.395 37.474 38.460 -0.984 0.000 0.981 136 Y HN 0.071 nan 8.280 nan 0.000 0.507 137 Y N -0.430 119.495 120.300 -0.625 0.000 2.293 137 Y HA -0.207 4.349 4.550 0.010 0.000 0.291 137 Y C 2.786 178.366 175.900 -0.533 0.000 1.137 137 Y CA 1.615 59.324 58.100 -0.653 0.000 1.202 137 Y CB -0.605 37.337 38.460 -0.864 0.000 0.990 137 Y HN 0.075 nan 8.280 nan 0.000 0.537 138 S N -0.482 115.017 115.700 -0.335 0.000 2.359 138 S HA -0.245 4.231 4.470 0.009 0.000 0.224 138 S C 2.288 176.716 174.600 -0.288 0.000 1.035 138 S CA 1.602 59.662 58.200 -0.235 0.000 1.018 138 S CB -0.665 62.447 63.200 -0.147 0.000 0.876 138 S HN 0.651 nan 8.310 nan 0.000 0.448 139 S N 2.142 117.569 115.700 -0.454 0.000 2.423 139 S HA -0.047 4.428 4.470 0.009 0.000 0.231 139 S C 1.644 175.982 174.600 -0.437 0.000 1.014 139 S CA 1.078 59.020 58.200 -0.429 0.000 0.965 139 S CB -0.759 62.055 63.200 -0.643 0.000 0.785 139 S HN 0.718 nan 8.310 nan 0.000 0.495 140 I N -3.261 116.951 120.570 -0.597 0.000 3.875 140 I HA 0.417 4.592 4.170 0.009 0.000 0.329 140 I C -0.184 175.768 176.117 -0.275 0.000 1.295 140 I CA -0.464 60.558 61.300 -0.463 0.000 1.129 140 I CB -0.024 37.594 38.000 -0.637 0.000 1.008 140 I HN -0.120 nan 8.210 nan 0.000 0.413 141 K N 1.852 122.114 120.400 -0.230 0.000 3.167 141 K HA -0.137 4.188 4.320 0.009 0.000 0.272 141 K C 0.012 176.564 176.600 -0.080 0.000 1.137 141 K CA 0.452 56.662 56.287 -0.129 0.000 0.800 141 K CB -1.725 30.717 32.500 -0.095 0.000 1.253 141 K HN 0.525 nan 8.250 nan 0.000 0.497 142 R N -0.397 120.064 120.500 -0.065 0.000 2.662 142 R HA 0.108 4.453 4.340 0.009 0.000 0.396 142 R C 0.114 176.459 176.300 0.075 0.000 1.096 142 R CA -0.248 55.879 56.100 0.045 0.000 1.081 142 R CB 0.880 31.269 30.300 0.149 0.000 1.382 142 R HN 0.151 nan 8.270 nan 0.000 0.580 143 S N -0.181 115.524 115.700 0.008 0.000 2.516 143 S HA 0.305 4.780 4.470 0.009 0.000 0.282 143 S C 1.309 176.000 174.600 0.151 0.000 1.286 143 S CA 1.361 59.595 58.200 0.056 0.000 1.066 143 S CB 0.363 63.562 63.200 -0.002 0.000 0.884 143 S HN 0.728 nan 8.310 nan 0.000 0.491 144 G N 3.218 112.205 108.800 0.312 0.000 2.199 144 G HA2 -0.281 3.684 3.960 0.009 0.000 0.254 144 G HA3 -0.281 3.684 3.960 0.009 0.000 0.254 144 G C 0.286 175.198 174.900 0.020 0.000 0.982 144 G CA 0.395 45.547 45.100 0.085 0.000 0.632 144 G HN 1.520 nan 8.290 nan 0.000 0.529 145 S N -0.535 115.196 115.700 0.052 0.000 2.624 145 S HA 0.477 4.952 4.470 0.009 0.000 0.263 145 S C 1.307 175.884 174.600 -0.037 0.000 1.287 145 S CA 0.733 58.940 58.200 0.012 0.000 0.990 145 S CB 1.519 64.744 63.200 0.041 0.000 0.950 145 S HN 0.532 nan 8.310 nan 0.000 0.561 146 Q N 0.597 120.379 119.800 -0.030 0.000 2.084 146 Q HA -0.124 4.222 4.340 0.009 0.000 0.202 146 Q C 2.224 178.190 176.000 -0.057 0.000 0.978 146 Q CA 1.545 57.321 55.803 -0.045 0.000 0.844 146 Q CB -0.766 27.959 28.738 -0.021 0.000 0.898 146 Q HN 0.936 nan 8.270 nan 0.000 0.426 147 A N 0.171 122.978 122.820 -0.022 0.000 1.933 147 A HA -0.248 4.077 4.320 0.009 0.000 0.218 147 A C 1.900 179.350 177.584 -0.224 0.000 1.175 147 A CA 1.706 53.742 52.037 -0.002 0.000 0.628 147 A CB -1.033 18.055 19.000 0.148 0.000 0.814 147 A HN 0.706 nan 8.150 nan 0.000 0.444 148 H N -0.689 118.016 119.070 -0.608 0.000 2.321 148 H HA -0.110 4.451 4.556 0.009 0.000 0.300 148 H C 1.845 176.857 175.328 -0.525 0.000 1.087 148 H CA 1.250 56.641 56.048 -1.096 0.000 1.319 148 H CB 0.148 29.450 29.762 -0.766 0.000 1.379 148 H HN 0.413 nan 8.280 nan 0.000 0.501 149 E N 0.819 120.805 120.200 -0.358 0.000 2.110 149 E HA -0.152 4.203 4.350 0.009 0.000 0.193 149 E C 2.072 178.562 176.600 -0.184 0.000 0.988 149 E CA 0.897 57.114 56.400 -0.305 0.000 0.804 149 E CB -0.171 29.401 29.700 -0.214 0.000 0.745 149 E HN 0.687 nan 8.360 nan 0.000 0.458 150 E N 0.424 120.545 120.200 -0.131 0.000 2.106 150 E HA -0.154 4.201 4.350 0.009 0.000 0.192 150 E C 2.155 178.732 176.600 -0.037 0.000 0.984 150 E CA 0.711 57.072 56.400 -0.064 0.000 0.806 150 E CB -0.012 29.671 29.700 -0.028 0.000 0.750 150 E HN -0.072 nan 8.360 nan 0.000 0.458 151 R N 1.165 121.640 120.500 -0.042 0.000 2.081 151 R HA -0.096 4.249 4.340 0.009 0.000 0.235 151 R C 2.040 178.348 176.300 0.014 0.000 1.131 151 R CA 1.178 57.303 56.100 0.043 0.000 0.960 151 R CB -0.530 29.870 30.300 0.165 0.000 0.856 151 R HN 0.151 nan 8.270 nan 0.000 0.436 152 L N 0.102 121.295 121.223 -0.051 0.000 2.046 152 L HA -0.222 4.123 4.340 0.009 0.000 0.208 152 L C 2.537 179.365 176.870 -0.069 0.000 1.077 152 L CA 1.760 56.559 54.840 -0.068 0.000 0.747 152 L CB -0.459 41.518 42.059 -0.136 0.000 0.896 152 L HN 0.338 nan 8.230 nan 0.000 0.432 153 Q N -0.612 119.149 119.800 -0.066 0.000 2.119 153 Q HA -0.245 4.100 4.340 0.009 0.000 0.201 153 Q C 2.121 178.106 176.000 -0.024 0.000 0.972 153 Q CA 1.395 57.169 55.803 -0.047 0.000 0.847 153 Q CB -0.085 28.626 28.738 -0.044 0.000 0.903 153 Q HN 0.478 nan 8.270 nan 0.000 0.433 154 E N 0.270 120.466 120.200 -0.007 0.000 2.106 154 E HA -0.149 4.206 4.350 0.009 0.000 0.192 154 E C 1.957 178.568 176.600 0.020 0.000 0.984 154 E CA 0.865 57.278 56.400 0.022 0.000 0.806 154 E CB 0.256 29.986 29.700 0.051 0.000 0.750 154 E HN 0.142 nan 8.360 nan 0.000 0.458 155 V N 1.448 121.348 119.914 -0.023 0.000 2.307 155 V HA -0.239 3.887 4.120 0.009 0.000 0.245 155 V C 2.071 178.091 176.094 -0.122 0.000 1.045 155 V CA 2.038 64.265 62.300 -0.122 0.000 1.024 155 V CB -0.440 31.206 31.823 -0.295 0.000 0.651 155 V HN 0.276 nan 8.190 nan 0.000 0.449 156 E N 0.348 120.493 120.200 -0.091 0.000 2.051 156 E HA -0.185 4.170 4.350 0.009 0.000 0.192 156 E C 2.328 178.913 176.600 -0.025 0.000 0.991 156 E CA 1.298 57.660 56.400 -0.063 0.000 0.799 156 E CB -0.364 29.303 29.700 -0.055 0.000 0.748 156 E HN 0.584 nan 8.360 nan 0.000 0.449 157 A N 1.292 124.105 122.820 -0.010 0.000 1.972 157 A HA -0.257 4.068 4.320 0.009 0.000 0.219 157 A C 2.018 179.619 177.584 0.028 0.000 1.169 157 A CA 1.604 53.646 52.037 0.009 0.000 0.635 157 A CB -0.387 18.621 19.000 0.013 0.000 0.810 157 A HN 0.226 nan 8.150 nan 0.000 0.446 158 E N -0.482 119.744 120.200 0.043 0.000 2.072 158 E HA -0.086 4.269 4.350 0.009 0.000 0.190 158 E C 1.856 178.499 176.600 0.071 0.000 0.982 158 E CA 1.104 57.552 56.400 0.080 0.000 0.803 158 E CB -0.026 29.756 29.700 0.136 0.000 0.755 158 E HN 0.338 nan 8.360 nan 0.000 0.453 159 V N 1.095 121.039 119.914 0.050 0.000 2.358 159 V HA -0.232 3.893 4.120 0.009 0.000 0.246 159 V C 2.378 178.488 176.094 0.028 0.000 1.047 159 V CA 1.644 63.971 62.300 0.044 0.000 1.035 159 V CB -0.630 31.204 31.823 0.018 0.000 0.658 159 V HN 0.391 nan 8.190 nan 0.000 0.452 160 A N 0.747 123.578 122.820 0.017 0.000 1.908 160 A HA -0.239 4.087 4.320 0.009 0.000 0.218 160 A C 2.486 180.083 177.584 0.021 0.000 1.181 160 A CA 2.636 54.681 52.037 0.014 0.000 0.627 160 A CB -0.638 18.367 19.000 0.008 0.000 0.818 160 A HN 0.698 nan 8.150 nan 0.000 0.445 161 S N -2.033 113.685 115.700 0.029 0.000 2.486 161 S HA -0.008 4.467 4.470 0.009 0.000 0.220 161 S C 1.514 176.136 174.600 0.037 0.000 1.011 161 S CA 1.331 59.550 58.200 0.032 0.000 0.921 161 S CB -0.339 62.882 63.200 0.035 0.000 0.785 161 S HN 0.807 nan 8.310 nan 0.000 0.517 162 T N -4.108 110.472 114.554 0.043 0.000 2.975 162 T HA 0.543 4.898 4.350 0.009 0.000 0.261 162 T C 1.615 176.335 174.700 0.032 0.000 0.984 162 T CA 0.802 62.929 62.100 0.046 0.000 0.911 162 T CB 0.167 69.076 68.868 0.067 0.000 1.127 162 T HN 1.147 nan 8.240 nan 0.000 0.514 163 G N 0.434 109.252 108.800 0.029 0.000 2.225 163 G HA2 -0.213 3.752 3.960 0.009 0.000 0.254 163 G HA3 -0.213 3.752 3.960 0.009 0.000 0.254 163 G C 0.212 175.124 174.900 0.020 0.000 0.988 163 G CA 0.582 45.695 45.100 0.021 0.000 0.625 163 G HN 0.986 nan 8.290 nan 0.000 0.527 164 T N -1.217 113.347 114.554 0.017 0.000 2.696 164 T HA 0.731 5.087 4.350 0.009 0.000 0.291 164 T C -1.082 173.645 174.700 0.044 0.000 1.095 164 T CA 0.362 62.455 62.100 -0.013 0.000 1.026 164 T CB 1.576 70.356 68.868 -0.146 0.000 1.390 164 T HN 1.438 nan 8.240 nan 0.000 0.513 165 Y N -0.789 119.351 120.300 -0.266 0.000 2.728 165 Y HA 0.787 5.342 4.550 0.009 0.000 0.330 165 Y C -1.291 174.314 175.900 -0.491 0.000 1.234 165 Y CA -1.181 56.765 58.100 -0.256 0.000 1.070 165 Y CB 0.955 39.377 38.460 -0.063 0.000 1.300 165 Y HN 0.641 nan 8.280 nan 0.000 0.467 166 H N 1.315 120.377 119.070 -0.013 0.000 2.637 166 H HA 0.526 5.088 4.556 0.009 0.000 0.363 166 H C -1.068 174.281 175.328 0.036 0.000 1.131 166 H CA -0.817 55.178 56.048 -0.089 0.000 1.183 166 H CB 2.518 32.282 29.762 0.003 0.000 1.637 166 H HN 0.639 nan 8.280 nan 0.000 0.531 167 L N 2.313 123.604 121.223 0.112 0.000 2.375 167 L HA 0.353 4.699 4.340 0.009 0.000 0.271 167 L C 1.084 178.025 176.870 0.118 0.000 1.107 167 L CA -0.569 54.361 54.840 0.150 0.000 0.806 167 L CB 0.734 42.857 42.059 0.107 0.000 1.146 167 L HN 0.347 nan 8.230 nan 0.000 0.447 168 R N 1.211 121.761 120.500 0.083 0.000 2.679 168 R HA 0.012 4.357 4.340 0.009 0.000 0.269 168 R C 1.088 177.385 176.300 -0.005 0.000 1.076 168 R CA -0.333 55.783 56.100 0.027 0.000 1.160 168 R CB 0.773 31.067 30.300 -0.010 0.000 1.054 168 R HN 0.682 nan 8.270 nan 0.000 0.507 169 E N 1.187 121.384 120.200 -0.005 0.000 2.048 169 E HA -0.292 4.063 4.350 0.009 0.000 0.202 169 E C 1.568 178.161 176.600 -0.011 0.000 1.021 169 E CA 2.526 58.918 56.400 -0.014 0.000 0.825 169 E CB 0.032 29.729 29.700 -0.006 0.000 0.756 169 E HN 0.687 nan 8.360 nan 0.000 0.454 170 S N -0.132 115.563 115.700 -0.007 0.000 2.402 170 S HA -0.150 4.325 4.470 0.009 0.000 0.229 170 S C 1.746 176.363 174.600 0.028 0.000 1.021 170 S CA 1.185 59.412 58.200 0.045 0.000 0.974 170 S CB -0.258 63.005 63.200 0.105 0.000 0.800 170 S HN 0.337 nan 8.310 nan 0.000 0.484 171 E N 0.925 121.005 120.200 -0.200 0.000 2.077 171 E HA -0.077 4.279 4.350 0.009 0.000 0.193 171 E C 2.015 178.761 176.600 0.243 0.000 0.989 171 E CA 1.156 57.474 56.400 -0.137 0.000 0.800 171 E CB -0.336 29.283 29.700 -0.135 0.000 0.746 171 E HN 0.438 nan 8.360 nan 0.000 0.452 172 L N 0.812 122.079 121.223 0.073 0.000 2.017 172 L HA -0.170 4.175 4.340 0.009 0.000 0.208 172 L C 2.219 179.084 176.870 -0.008 0.000 1.073 172 L CA 1.416 56.235 54.840 -0.035 0.000 0.745 172 L CB -0.373 41.604 42.059 -0.137 0.000 0.894 172 L HN -0.052 nan 8.230 nan 0.000 0.432 173 V N -0.352 119.587 119.914 0.042 0.000 2.255 173 V HA -0.335 3.791 4.120 0.009 0.000 0.247 173 V C 2.351 178.546 176.094 0.167 0.000 1.051 173 V CA 2.251 64.590 62.300 0.065 0.000 1.018 173 V CB -1.038 30.824 31.823 0.064 0.000 0.641 173 V HN 0.581 nan 8.190 nan 0.000 0.445 174 F N 2.104 122.149 119.950 0.160 0.000 2.095 174 F HA -0.089 4.443 4.527 0.007 0.000 0.298 174 F C 2.156 178.106 175.800 0.250 0.000 1.104 174 F CA 1.828 59.972 58.000 0.241 0.000 1.232 174 F CB -0.972 38.244 39.000 0.360 0.000 0.987 174 F HN 0.118 nan 8.300 nan 0.000 0.475 175 G N -0.300 108.562 108.800 0.103 0.000 2.418 175 G HA2 -0.185 3.781 3.960 0.009 0.000 0.217 175 G HA3 -0.185 3.781 3.960 0.009 0.000 0.217 175 G C 1.832 176.598 174.900 -0.223 0.000 1.158 175 G CA 0.872 45.927 45.100 -0.075 0.000 0.771 175 G HN 0.655 nan 8.290 nan 0.000 0.545 176 A N 0.879 123.601 122.820 -0.163 0.000 1.902 176 A HA -0.024 4.301 4.320 0.009 0.000 0.217 176 A C 2.302 179.882 177.584 -0.008 0.000 1.181 176 A CA 2.033 53.983 52.037 -0.145 0.000 0.623 176 A CB -0.383 18.561 19.000 -0.094 0.000 0.818 176 A HN 0.378 nan 8.150 nan 0.000 0.443 177 K N -1.146 119.291 120.400 0.061 0.000 2.097 177 K HA -0.192 4.133 4.320 0.009 0.000 0.206 177 K C 2.364 179.017 176.600 0.089 0.000 1.049 177 K CA 1.629 58.057 56.287 0.235 0.000 0.933 177 K CB -0.118 32.576 32.500 0.323 0.000 0.717 177 K HN 0.450 nan 8.250 nan 0.000 0.442 178 Q N 0.520 120.190 119.800 -0.216 0.000 2.119 178 Q HA -0.045 4.300 4.340 0.009 0.000 0.201 178 Q C 1.842 177.692 176.000 -0.250 0.000 0.972 178 Q CA 1.624 57.199 55.803 -0.380 0.000 0.847 178 Q CB -0.168 28.187 28.738 -0.638 0.000 0.903 178 Q HN 0.330 nan 8.270 nan 0.000 0.433 179 A N -0.577 122.095 122.820 -0.246 0.000 1.902 179 A HA -0.190 4.135 4.320 0.009 0.000 0.217 179 A C 1.820 179.417 177.584 0.021 0.000 1.181 179 A CA 1.485 53.327 52.037 -0.325 0.000 0.623 179 A CB -1.177 17.284 19.000 -0.898 0.000 0.818 179 A HN 0.695 nan 8.150 nan 0.000 0.443 180 W N 0.890 122.199 121.300 0.015 0.000 2.354 180 W HA -0.131 4.533 4.660 0.007 0.000 0.315 180 W C 2.364 178.863 176.519 -0.034 0.000 1.206 180 W CA 1.551 58.959 57.345 0.104 0.000 1.290 180 W CB -0.816 28.697 29.460 0.089 0.000 1.152 180 W HN 0.363 nan 8.180 nan 0.000 0.489 181 R N 0.286 120.717 120.500 -0.116 0.000 2.133 181 R HA -0.228 4.117 4.340 0.009 0.000 0.247 181 R C 1.681 177.830 176.300 -0.252 0.000 1.151 181 R CA 2.019 57.835 56.100 -0.474 0.000 0.971 181 R CB -0.601 29.114 30.300 -0.975 0.000 0.866 181 R HN 0.125 nan 8.270 nan 0.000 0.447 182 N N 0.153 118.758 118.700 -0.157 0.000 2.463 182 N HA 0.011 4.756 4.740 0.009 0.000 0.181 182 N C -0.304 175.177 175.510 -0.048 0.000 1.078 182 N CA 0.741 53.725 53.050 -0.111 0.000 0.902 182 N CB 0.243 38.665 38.487 -0.107 0.000 0.970 182 N HN 0.190 nan 8.380 nan 0.000 0.451 183 A N 2.080 124.924 122.820 0.041 0.000 2.489 183 A HA 0.211 4.536 4.320 0.009 0.000 0.289 183 A C -1.259 176.326 177.584 0.002 0.000 1.216 183 A CA -0.896 51.177 52.037 0.061 0.000 0.883 183 A CB 0.273 19.367 19.000 0.157 0.000 1.110 183 A HN 0.023 nan 8.150 nan 0.000 0.523 184 P HA -0.096 nan 4.420 nan 0.000 0.222 184 P C 1.069 178.321 177.300 -0.081 0.000 1.147 184 P CA 1.081 64.132 63.100 -0.083 0.000 0.790 184 P CB 0.165 31.778 31.700 -0.144 0.000 0.780 185 R N -2.014 118.401 120.500 -0.141 0.000 2.317 185 R HA 0.134 4.479 4.340 0.009 0.000 0.208 185 R C 0.281 176.582 176.300 0.002 0.000 0.914 185 R CA -0.094 55.922 56.100 -0.140 0.000 1.060 185 R CB -0.387 29.612 30.300 -0.501 0.000 1.015 185 R HN 0.168 nan 8.270 nan 0.000 0.498 186 C N 0.413 119.714 119.300 0.001 0.000 2.265 186 C HA 0.234 4.700 4.460 0.009 0.000 0.332 186 C C 1.862 176.819 174.990 -0.055 0.000 1.248 186 C CA -0.704 58.340 59.018 0.044 0.000 1.727 186 C CB 0.508 28.346 27.740 0.164 0.000 2.348 186 C HN 0.270 nan 8.230 nan 0.000 0.519 187 V N 5.995 125.826 119.914 -0.138 0.000 3.306 187 V HA 0.166 4.291 4.120 0.009 0.000 0.264 187 V C 1.878 177.994 176.094 0.036 0.000 1.149 187 V CA 2.183 64.301 62.300 -0.303 0.000 1.143 187 V CB -0.163 31.496 31.823 -0.274 0.000 0.767 187 V HN 1.084 nan 8.190 nan 0.000 0.476 188 G N -0.731 108.131 108.800 0.104 0.000 3.233 188 G HA2 -0.001 3.964 3.960 0.009 0.000 0.227 188 G HA3 -0.001 3.964 3.960 0.009 0.000 0.227 188 G C 1.311 176.273 174.900 0.103 0.000 1.175 188 G CA -0.294 44.892 45.100 0.143 0.000 0.781 188 G HN 0.442 nan 8.290 nan 0.000 0.542 189 R N -0.380 120.102 120.500 -0.030 0.000 2.328 189 R HA 0.036 4.381 4.340 0.009 0.000 0.207 189 R C 2.037 177.950 176.300 -0.645 0.000 1.056 189 R CA 0.116 55.914 56.100 -0.502 0.000 1.016 189 R CB -0.181 29.765 30.300 -0.590 0.000 0.872 189 R HN 0.396 nan 8.270 nan 0.000 0.471 190 I N 1.218 121.596 120.570 -0.319 0.000 2.423 190 I HA -0.275 3.900 4.170 0.009 0.000 0.254 190 I C 1.562 177.598 176.117 -0.135 0.000 1.151 190 I CA 1.638 62.897 61.300 -0.070 0.000 1.421 190 I CB 0.071 38.116 38.000 0.076 0.000 1.079 190 I HN 0.110 nan 8.210 nan 0.000 0.431 191 Q N 0.042 119.710 119.800 -0.220 0.000 2.403 191 Q HA -0.086 4.259 4.340 0.009 0.000 0.203 191 Q C 1.697 177.291 176.000 -0.677 0.000 0.932 191 Q CA 0.459 56.118 55.803 -0.240 0.000 0.945 191 Q CB -0.388 28.381 28.738 0.051 0.000 1.045 191 Q HN 0.825 nan 8.270 nan 0.000 0.511 192 W N -0.093 120.568 121.300 -1.064 0.000 2.325 192 W HA -0.108 4.559 4.660 0.012 0.000 0.299 192 W C 1.193 177.391 176.519 -0.534 0.000 1.215 192 W CA 1.190 57.694 57.345 -1.402 0.000 1.244 192 W CB -1.171 27.678 29.460 -1.017 0.000 1.140 192 W HN 0.082 nan 8.180 nan 0.000 0.523 193 G N 1.147 109.224 108.800 -1.204 0.000 2.650 193 G HA2 -0.155 3.810 3.960 0.009 0.000 0.214 193 G HA3 -0.155 3.810 3.960 0.009 0.000 0.214 193 G C 0.833 175.513 174.900 -0.368 0.000 1.136 193 G CA -0.060 44.441 45.100 -0.998 0.000 0.789 193 G HN 0.181 nan 8.290 nan 0.000 0.536 194 K N 0.363 120.639 120.400 -0.206 0.000 2.423 194 K HA 0.463 4.789 4.320 0.009 0.000 0.234 194 K C -1.699 175.023 176.600 0.203 0.000 1.051 194 K CA -0.621 55.669 56.287 0.004 0.000 1.021 194 K CB 0.420 32.943 32.500 0.038 0.000 1.474 194 K HN 0.107 nan 8.250 nan 0.000 0.474 195 L N 3.023 124.349 121.223 0.172 0.000 2.476 195 L HA 0.292 4.638 4.340 0.009 0.000 0.269 195 L C -1.218 175.661 176.870 0.016 0.000 0.965 195 L CA -0.423 54.539 54.840 0.203 0.000 0.845 195 L CB 1.930 44.199 42.059 0.350 0.000 1.259 195 L HN 0.359 nan 8.230 nan 0.000 0.403 196 Q N 3.430 123.183 119.800 -0.079 0.000 2.307 196 Q HA 0.478 4.823 4.340 0.009 0.000 0.259 196 Q C -1.506 174.185 176.000 -0.516 0.000 0.998 196 Q CA -0.053 55.540 55.803 -0.351 0.000 0.923 196 Q CB 1.087 29.546 28.738 -0.464 0.000 1.196 196 Q HN 0.530 nan 8.270 nan 0.000 0.416 197 V N 6.596 126.231 119.914 -0.465 0.000 2.318 197 V HA 0.340 4.465 4.120 0.009 0.000 0.271 197 V C -0.569 175.243 176.094 -0.470 0.000 1.030 197 V CA -0.494 61.595 62.300 -0.352 0.000 0.844 197 V CB -0.079 31.636 31.823 -0.180 0.000 1.015 197 V HN 0.633 nan 8.190 nan 0.000 0.460 198 F N 2.719 122.544 119.950 -0.208 0.000 2.411 198 F HA 0.345 4.875 4.527 0.004 0.000 0.350 198 F C 0.692 176.324 175.800 -0.280 0.000 1.114 198 F CA -0.696 57.168 58.000 -0.227 0.000 1.135 198 F CB 0.819 39.685 39.000 -0.224 0.000 1.120 198 F HN 0.387 nan 8.300 nan 0.000 0.495 199 D N 3.196 123.556 120.400 -0.066 0.000 2.380 199 D HA 0.384 5.029 4.640 0.009 0.000 0.230 199 D C -0.088 176.032 176.300 -0.299 0.000 1.154 199 D CA 0.072 53.963 54.000 -0.183 0.000 0.859 199 D CB 1.241 41.974 40.800 -0.111 0.000 1.045 199 D HN 0.637 nan 8.370 nan 0.000 0.495 200 A N 4.543 127.017 122.820 -0.578 0.000 2.701 200 A HA 0.164 4.490 4.320 0.009 0.000 0.297 200 A C 1.413 178.680 177.584 -0.530 0.000 1.197 200 A CA -0.400 51.055 52.037 -0.969 0.000 0.963 200 A CB 0.038 17.884 19.000 -1.923 0.000 1.175 200 A HN 0.510 nan 8.150 nan 0.000 0.531 201 R N 0.523 120.854 120.500 -0.282 0.000 2.323 201 R HA -0.048 4.297 4.340 0.009 0.000 0.198 201 R C 0.537 176.790 176.300 -0.080 0.000 0.988 201 R CA 1.034 57.050 56.100 -0.141 0.000 1.041 201 R CB 0.089 30.363 30.300 -0.043 0.000 0.926 201 R HN 0.652 nan 8.270 nan 0.000 0.476 202 D N -0.806 119.563 120.400 -0.053 0.000 2.339 202 D HA -0.061 4.584 4.640 0.009 0.000 0.217 202 D C 0.354 176.712 176.300 0.097 0.000 1.050 202 D CA -0.279 53.742 54.000 0.036 0.000 0.856 202 D CB -0.484 40.361 40.800 0.074 0.000 0.922 202 D HN -0.019 nan 8.370 nan 0.000 0.518 203 C N 1.755 121.096 119.300 0.068 0.000 2.634 203 C HA 0.389 4.854 4.460 0.009 0.000 0.418 203 C C 1.514 176.650 174.990 0.244 0.000 1.373 203 C CA 0.538 59.675 59.018 0.199 0.000 1.756 203 C CB -0.565 27.310 27.740 0.225 0.000 2.589 203 C HN 0.459 nan 8.230 nan 0.000 0.602 204 S N 2.552 118.439 115.700 0.311 0.000 2.900 204 S HA 0.353 4.829 4.470 0.009 0.000 0.253 204 S C -0.137 174.624 174.600 0.267 0.000 1.029 204 S CA 0.216 58.617 58.200 0.335 0.000 1.096 204 S CB -0.298 63.026 63.200 0.206 0.000 1.067 204 S HN 1.328 nan 8.310 nan 0.000 0.610 205 S N -0.519 115.349 115.700 0.281 0.000 2.615 205 S HA 0.801 5.277 4.470 0.009 0.000 0.269 205 S C 0.796 175.494 174.600 0.163 0.000 1.161 205 S CA -0.318 57.984 58.200 0.171 0.000 0.817 205 S CB 0.820 64.095 63.200 0.125 0.000 1.131 205 S HN 0.596 nan 8.310 nan 0.000 0.467 206 A N 0.688 123.575 122.820 0.111 0.000 1.930 206 A HA -0.041 4.285 4.320 0.009 0.000 0.217 206 A C 2.119 179.693 177.584 -0.016 0.000 1.175 206 A CA 2.150 54.246 52.037 0.098 0.000 0.627 206 A CB -1.287 17.836 19.000 0.205 0.000 0.815 206 A HN 0.890 nan 8.150 nan 0.000 0.443 207 Q N 0.134 120.001 119.800 0.111 0.000 2.077 207 Q HA -0.238 4.107 4.340 0.009 0.000 0.206 207 Q C 1.931 177.918 176.000 -0.023 0.000 0.989 207 Q CA 2.474 58.294 55.803 0.029 0.000 0.853 207 Q CB -0.360 28.472 28.738 0.157 0.000 0.907 207 Q HN 0.768 nan 8.270 nan 0.000 0.418 208 E N -1.058 119.178 120.200 0.059 0.000 2.106 208 E HA -0.167 4.188 4.350 0.009 0.000 0.192 208 E C 1.918 178.635 176.600 0.194 0.000 0.984 208 E CA 1.051 57.510 56.400 0.098 0.000 0.806 208 E CB -0.081 29.722 29.700 0.173 0.000 0.750 208 E HN 0.451 nan 8.360 nan 0.000 0.458 209 M N -0.125 119.567 119.600 0.152 0.000 2.080 209 M HA -0.176 4.310 4.480 0.009 0.000 0.260 209 M C 2.149 178.496 176.300 0.079 0.000 1.068 209 M CA 1.397 56.752 55.300 0.090 0.000 1.109 209 M CB -0.406 32.040 32.600 -0.257 0.000 1.342 209 M HN 0.192 nan 8.290 nan 0.000 0.405 210 F N 1.302 121.041 119.950 -0.352 0.000 2.095 210 F HA -0.218 4.315 4.527 0.011 0.000 0.298 210 F C 2.366 178.048 175.800 -0.197 0.000 1.104 210 F CA 2.003 59.735 58.000 -0.446 0.000 1.232 210 F CB -0.880 37.507 39.000 -1.022 0.000 0.987 210 F HN 0.066 nan 8.300 nan 0.000 0.475 211 T N -0.309 114.105 114.554 -0.233 0.000 2.652 211 T HA -0.270 4.085 4.350 0.009 0.000 0.267 211 T C 1.745 176.290 174.700 -0.258 0.000 1.039 211 T CA 2.043 63.961 62.100 -0.304 0.000 1.153 211 T CB -0.855 67.868 68.868 -0.242 0.000 0.863 211 T HN 0.280 nan 8.240 nan 0.000 0.428 212 Y N 1.021 121.268 120.300 -0.088 0.000 2.165 212 Y HA -0.075 4.479 4.550 0.007 0.000 0.286 212 Y C 2.265 178.114 175.900 -0.085 0.000 1.155 212 Y CA 0.622 58.679 58.100 -0.072 0.000 1.164 212 Y CB -0.645 37.857 38.460 0.070 0.000 0.978 212 Y HN 0.209 nan 8.280 nan 0.000 0.513 213 I N -1.677 118.974 120.570 0.133 0.000 2.226 213 I HA -0.356 3.819 4.170 0.009 0.000 0.245 213 I C 2.370 178.423 176.117 -0.107 0.000 1.100 213 I CA 1.056 62.371 61.300 0.025 0.000 1.374 213 I CB -0.545 37.472 38.000 0.028 0.000 1.057 213 I HN 0.258 nan 8.210 nan 0.000 0.413 214 C N 0.698 119.819 119.300 -0.298 0.000 2.429 214 C HA -0.144 4.322 4.460 0.009 0.000 0.277 214 C C 2.649 177.535 174.990 -0.173 0.000 1.262 214 C CA 0.870 59.700 59.018 -0.313 0.000 1.733 214 C CB -1.419 26.007 27.740 -0.524 0.000 2.010 214 C HN 0.546 nan 8.230 nan 0.000 0.483 215 N N -0.008 118.580 118.700 -0.188 0.000 2.104 215 N HA -0.153 4.592 4.740 0.009 0.000 0.190 215 N C 1.422 176.830 175.510 -0.170 0.000 1.024 215 N CA 1.584 54.518 53.050 -0.193 0.000 0.853 215 N CB -0.857 37.461 38.487 -0.282 0.000 1.008 215 N HN 0.753 nan 8.380 nan 0.000 0.424 216 H N 0.543 119.459 119.070 -0.257 0.000 2.290 216 H HA 0.012 4.574 4.556 0.011 0.000 0.298 216 H C 2.144 177.484 175.328 0.019 0.000 1.087 216 H CA 1.784 57.742 56.048 -0.150 0.000 1.291 216 H CB -0.119 29.601 29.762 -0.070 0.000 1.369 216 H HN 0.105 nan 8.280 nan 0.000 0.492 217 I N 0.573 121.279 120.570 0.226 0.000 2.163 217 I HA -0.286 3.889 4.170 0.009 0.000 0.243 217 I C 2.433 178.617 176.117 0.111 0.000 1.085 217 I CA 1.500 62.895 61.300 0.158 0.000 1.347 217 I CB -0.281 37.742 38.000 0.037 0.000 1.044 217 I HN 0.342 nan 8.210 nan 0.000 0.408 218 K N -0.041 120.392 120.400 0.056 0.000 2.002 218 K HA -0.246 4.079 4.320 0.009 0.000 0.209 218 K C 2.243 178.889 176.600 0.076 0.000 1.048 218 K CA 1.882 58.193 56.287 0.040 0.000 0.930 218 K CB -0.469 32.033 32.500 0.003 0.000 0.714 218 K HN 0.254 nan 8.250 nan 0.000 0.438 219 Y N 1.366 121.662 120.300 -0.007 0.000 2.145 219 Y HA -0.277 4.275 4.550 0.003 0.000 0.286 219 Y C 2.254 178.201 175.900 0.079 0.000 1.145 219 Y CA 1.681 59.809 58.100 0.046 0.000 1.148 219 Y CB -0.281 38.235 38.460 0.093 0.000 0.981 219 Y HN 0.070 nan 8.280 nan 0.000 0.507 220 A N -0.850 122.125 122.820 0.259 0.000 1.902 220 A HA -0.160 4.165 4.320 0.009 0.000 0.217 220 A C 2.197 179.851 177.584 0.117 0.000 1.181 220 A CA 2.213 54.375 52.037 0.208 0.000 0.623 220 A CB -1.255 17.908 19.000 0.272 0.000 0.818 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 T N -0.380 114.234 114.554 0.100 0.000 2.770 221 T HA -0.083 4.272 4.350 0.009 0.000 0.263 221 T C 1.086 175.800 174.700 0.024 0.000 1.039 221 T CA 1.234 63.382 62.100 0.081 0.000 1.142 221 T CB -0.383 68.530 68.868 0.074 0.000 0.868 221 T HN 0.636 nan 8.240 nan 0.000 0.435 222 N N 1.066 119.750 118.700 -0.026 0.000 2.716 222 N HA -0.250 4.495 4.740 0.009 0.000 0.250 222 N C -0.233 175.254 175.510 -0.038 0.000 1.033 222 N CA 0.569 53.576 53.050 -0.071 0.000 0.727 222 N CB -1.345 37.060 38.487 -0.137 0.000 0.950 222 N HN 0.499 nan 8.380 nan 0.000 0.541 223 R N -2.391 118.098 120.500 -0.017 0.000 3.627 223 R HA -0.219 4.126 4.340 0.009 0.000 0.281 223 R C 1.258 177.549 176.300 -0.015 0.000 1.140 223 R CA 1.223 57.314 56.100 -0.015 0.000 0.761 223 R CB -1.964 28.323 30.300 -0.022 0.000 1.181 223 R HN 0.994 nan 8.270 nan 0.000 0.472 224 G N -0.423 108.378 108.800 0.001 0.000 2.238 224 G HA2 -0.303 3.663 3.960 0.009 0.000 0.217 224 G HA3 -0.303 3.663 3.960 0.009 0.000 0.217 224 G C -0.078 174.822 174.900 0.000 0.000 0.996 224 G CA 0.015 45.118 45.100 0.006 0.000 0.632 224 G HN 0.344 nan 8.290 nan 0.000 0.503 225 N N 1.430 120.117 118.700 -0.022 0.000 3.034 225 N HA 0.460 5.206 4.740 0.009 0.000 0.265 225 N C 0.300 175.798 175.510 -0.020 0.000 1.166 225 N CA -0.403 52.619 53.050 -0.047 0.000 1.081 225 N CB -0.240 38.210 38.487 -0.061 0.000 1.378 225 N HN 0.210 nan 8.380 nan 0.000 0.520 226 L N 2.160 123.404 121.223 0.034 0.000 2.485 226 L HA 0.166 4.511 4.340 0.009 0.000 0.275 226 L C 0.807 177.827 176.870 0.250 0.000 1.207 226 L CA 0.797 55.740 54.840 0.171 0.000 0.855 226 L CB 0.267 42.524 42.059 0.329 0.000 1.114 226 L HN 0.318 nan 8.230 nan 0.000 0.485 227 R N 1.632 122.273 120.500 0.234 0.000 2.513 227 R HA 0.433 4.778 4.340 0.009 0.000 0.301 227 R C -0.582 175.890 176.300 0.286 0.000 0.968 227 R CA -0.673 55.587 56.100 0.265 0.000 0.872 227 R CB 1.614 31.960 30.300 0.077 0.000 1.177 227 R HN 0.555 nan 8.270 nan 0.000 0.444 228 S N 1.570 117.428 115.700 0.265 0.000 2.549 228 S HA 0.424 4.899 4.470 0.009 0.000 0.286 228 S C -0.221 174.431 174.600 0.087 0.000 1.314 228 S CA -0.137 58.113 58.200 0.084 0.000 1.062 228 S CB 1.080 64.281 63.200 0.000 0.000 0.865 228 S HN 0.699 nan 8.310 nan 0.000 0.498 229 A N 2.904 125.740 122.820 0.027 0.000 2.606 229 A HA 0.825 5.151 4.320 0.009 0.000 0.293 229 A C -1.267 176.370 177.584 0.089 0.000 1.082 229 A CA -0.655 51.357 52.037 -0.042 0.000 0.685 229 A CB 1.199 20.107 19.000 -0.153 0.000 1.284 229 A HN 0.787 nan 8.150 nan 0.000 0.408 230 I N 0.441 121.064 120.570 0.089 0.000 2.722 230 I HA 0.621 4.796 4.170 0.009 0.000 0.295 230 I C -1.081 175.167 176.117 0.219 0.000 1.161 230 I CA -0.152 61.307 61.300 0.265 0.000 1.032 230 I CB 2.426 40.532 38.000 0.176 0.000 1.244 230 I HN 0.612 nan 8.210 nan 0.000 0.421 231 T N 6.252 120.955 114.554 0.249 0.000 2.779 231 T HA 0.458 4.813 4.350 0.009 0.000 0.280 231 T C -0.724 173.782 174.700 -0.323 0.000 0.987 231 T CA -0.368 61.711 62.100 -0.034 0.000 0.966 231 T CB 1.524 70.359 68.868 -0.054 0.000 0.933 231 T HN 0.257 nan 8.240 nan 0.000 0.442 232 V N 5.082 124.724 119.914 -0.453 0.000 2.328 232 V HA 0.466 4.592 4.120 0.009 0.000 0.278 232 V C -0.444 175.316 176.094 -0.558 0.000 1.021 232 V CA -0.807 61.234 62.300 -0.432 0.000 0.838 232 V CB 0.039 31.582 31.823 -0.466 0.000 0.999 232 V HN 0.720 nan 8.190 nan 0.000 0.447 233 F N 5.428 125.272 119.950 -0.177 0.000 2.368 233 F HA 0.521 5.055 4.527 0.011 0.000 0.315 233 F C -1.794 173.883 175.800 -0.205 0.000 1.145 233 F CA -2.429 55.379 58.000 -0.319 0.000 1.095 233 F CB 0.275 39.062 39.000 -0.355 0.000 1.286 233 F HN 0.290 nan 8.300 nan 0.000 0.530 234 P HA 0.017 nan 4.420 nan 0.000 0.267 234 P C -1.059 176.301 177.300 0.101 0.000 1.200 234 P CA -0.295 62.768 63.100 -0.062 0.000 0.772 234 P CB 0.258 31.858 31.700 -0.167 0.000 0.855 235 Q N 2.683 122.488 119.800 0.008 0.000 2.454 235 Q HA 0.175 4.521 4.340 0.009 0.000 0.247 235 Q C -0.107 175.825 176.000 -0.113 0.000 1.028 235 Q CA -0.462 55.130 55.803 -0.352 0.000 0.910 235 Q CB 0.551 28.828 28.738 -0.768 0.000 1.276 235 Q HN 0.311 nan 8.270 nan 0.000 0.489 236 R N 0.047 120.454 120.500 -0.156 0.000 2.638 236 R HA 0.229 4.574 4.340 0.009 0.000 0.268 236 R C -0.695 175.558 176.300 -0.078 0.000 1.006 236 R CA 0.729 56.787 56.100 -0.070 0.000 1.088 236 R CB 0.356 30.599 30.300 -0.095 0.000 0.950 236 R HN 0.725 nan 8.270 nan 0.000 0.419 237 A N 4.794 127.602 122.820 -0.020 0.000 2.435 237 A HA 0.534 4.860 4.320 0.009 0.000 0.304 237 A C -2.397 175.182 177.584 -0.009 0.000 1.064 237 A CA -1.722 50.307 52.037 -0.013 0.000 0.727 237 A CB 1.382 20.402 19.000 0.033 0.000 1.284 237 A HN 0.479 nan 8.150 nan 0.000 0.415 238 P HA 0.179 nan 4.420 nan 0.000 0.261 238 P C 0.946 178.248 177.300 0.004 0.000 1.183 238 P CA 1.688 64.786 63.100 -0.004 0.000 0.761 238 P CB 0.415 32.115 31.700 -0.000 0.000 0.785 239 G N 2.038 110.839 108.800 0.001 0.000 2.212 239 G HA2 -0.271 3.695 3.960 0.009 0.000 0.267 239 G HA3 -0.271 3.695 3.960 0.009 0.000 0.267 239 G C 0.305 175.207 174.900 0.004 0.000 1.002 239 G CA 0.105 45.207 45.100 0.003 0.000 0.729 239 G HN 0.821 nan 8.290 nan 0.000 0.517 240 R N 0.302 120.804 120.500 0.003 0.000 2.686 240 R HA 0.594 4.939 4.340 0.009 0.000 0.286 240 R C 0.734 177.029 176.300 -0.008 0.000 0.969 240 R CA 0.113 56.214 56.100 0.001 0.000 0.898 240 R CB 1.105 31.414 30.300 0.014 0.000 1.183 240 R HN 0.411 nan 8.270 nan 0.000 0.456 241 G N 1.848 110.631 108.800 -0.027 0.000 2.636 241 G HA2 0.064 4.029 3.960 0.009 0.000 0.246 241 G HA3 0.064 4.029 3.960 0.009 0.000 0.246 241 G C -0.520 174.351 174.900 -0.048 0.000 1.216 241 G CA -0.305 44.774 45.100 -0.036 0.000 0.854 241 G HN 0.578 nan 8.290 nan 0.000 0.572 242 D N -0.532 119.854 120.400 -0.022 0.000 2.283 242 D HA 0.299 4.944 4.640 0.009 0.000 0.248 242 D C -0.140 176.146 176.300 -0.025 0.000 1.072 242 D CA 0.025 54.041 54.000 0.027 0.000 0.929 242 D CB 0.962 41.793 40.800 0.052 0.000 1.182 242 D HN 0.108 nan 8.370 nan 0.000 0.433 243 F N 1.558 121.529 119.950 0.034 0.000 2.467 243 F HA 0.258 4.791 4.527 0.010 0.000 0.362 243 F C 1.110 176.926 175.800 0.028 0.000 1.090 243 F CA 0.130 58.135 58.000 0.009 0.000 1.202 243 F CB 0.529 39.527 39.000 -0.004 0.000 1.113 243 F HN -0.206 nan 8.300 nan 0.000 0.541 244 R N 4.046 124.655 120.500 0.183 0.000 2.604 244 R HA 0.480 4.825 4.340 0.009 0.000 0.281 244 R C -1.118 175.318 176.300 0.226 0.000 1.020 244 R CA -0.872 55.349 56.100 0.201 0.000 0.899 244 R CB 2.115 32.556 30.300 0.235 0.000 1.205 244 R HN 0.622 nan 8.270 nan 0.000 0.450 245 I N 2.435 123.112 120.570 0.178 0.000 2.315 245 I HA 0.147 4.322 4.170 0.009 0.000 0.291 245 I C 0.591 176.894 176.117 0.309 0.000 1.006 245 I CA -0.341 61.068 61.300 0.181 0.000 1.265 245 I CB 1.010 39.057 38.000 0.079 0.000 1.387 245 I HN 0.517 nan 8.210 nan 0.000 0.475 246 W N 3.464 124.783 121.300 0.032 0.000 2.453 246 W HA -0.032 4.633 4.660 0.008 0.000 0.289 246 W C 0.924 177.540 176.519 0.162 0.000 1.215 246 W CA -0.025 57.400 57.345 0.132 0.000 1.297 246 W CB -0.833 28.707 29.460 0.132 0.000 1.113 246 W HN 0.402 nan 8.180 nan 0.000 0.551 247 N N 0.253 119.114 118.700 0.269 0.000 2.454 247 N HA -0.010 4.735 4.740 0.009 0.000 0.254 247 N C 1.289 176.857 175.510 0.095 0.000 1.228 247 N CA 0.937 54.074 53.050 0.144 0.000 0.900 247 N CB 0.672 39.177 38.487 0.030 0.000 1.089 247 N HN -0.075 nan 8.380 nan 0.000 0.449 248 S N 0.887 116.641 115.700 0.090 0.000 2.436 248 S HA -0.023 4.452 4.470 0.009 0.000 0.228 248 S C 0.343 174.936 174.600 -0.013 0.000 1.014 248 S CA 0.561 58.792 58.200 0.053 0.000 0.950 248 S CB 0.072 63.339 63.200 0.111 0.000 0.784 248 S HN 0.648 nan 8.310 nan 0.000 0.504 249 Q N -0.644 119.135 119.800 -0.034 0.000 2.451 249 Q HA 0.532 4.877 4.340 0.009 0.000 0.281 249 Q C 0.282 176.194 176.000 -0.147 0.000 1.099 249 Q CA -0.609 55.129 55.803 -0.109 0.000 0.806 249 Q CB 1.902 30.594 28.738 -0.076 0.000 1.419 249 Q HN 0.100 nan 8.270 nan 0.000 0.427 250 L N 0.036 121.145 121.223 -0.190 0.000 2.141 250 L HA 0.032 4.377 4.340 0.009 0.000 0.209 250 L C 0.322 177.042 176.870 -0.250 0.000 1.094 250 L CA 0.798 55.527 54.840 -0.184 0.000 0.763 250 L CB 0.195 42.143 42.059 -0.184 0.000 0.908 250 L HN 0.276 nan 8.230 nan 0.000 0.437 251 V N 0.929 120.603 119.914 -0.400 0.000 2.407 251 V HA 0.486 4.612 4.120 0.009 0.000 0.291 251 V C -0.209 175.307 176.094 -0.963 0.000 1.018 251 V CA -0.678 61.207 62.300 -0.693 0.000 0.842 251 V CB 1.650 32.959 31.823 -0.857 0.000 0.996 251 V HN 0.169 nan 8.190 nan 0.000 0.426 252 R N 2.474 122.554 120.500 -0.701 0.000 2.739 252 R HA 0.530 4.875 4.340 0.009 0.000 0.271 252 R C -1.780 174.271 176.300 -0.416 0.000 1.010 252 R CA -0.809 54.988 56.100 -0.505 0.000 0.897 252 R CB 2.538 32.737 30.300 -0.168 0.000 1.236 252 R HN 0.563 nan 8.270 nan 0.000 0.466 253 Y N 0.111 120.398 120.300 -0.020 0.000 2.320 253 Y HA 0.472 5.027 4.550 0.009 0.000 0.324 253 Y C 0.952 176.836 175.900 -0.027 0.000 1.190 253 Y CA -0.581 57.537 58.100 0.031 0.000 1.215 253 Y CB 1.078 39.642 38.460 0.173 0.000 1.221 253 Y HN 0.669 nan 8.280 nan 0.000 0.486 254 A N 1.355 124.230 122.820 0.091 0.000 2.425 254 A HA 0.552 4.877 4.320 0.009 0.000 0.242 254 A C 0.539 177.919 177.584 -0.341 0.000 1.077 254 A CA 0.318 52.242 52.037 -0.189 0.000 0.781 254 A CB -0.306 18.513 19.000 -0.302 0.000 1.020 254 A HN 0.939 nan 8.150 nan 0.000 0.494 255 G N 0.140 108.692 108.800 -0.414 0.000 2.644 255 G HA2 0.550 4.515 3.960 0.009 0.000 0.300 255 G HA3 0.550 4.515 3.960 0.009 0.000 0.300 255 G C -1.329 173.372 174.900 -0.331 0.000 1.395 255 G CA -0.252 44.657 45.100 -0.317 0.000 0.964 255 G HN 0.497 nan 8.290 nan 0.000 0.511 256 Y N 1.335 121.651 120.300 0.026 0.000 2.369 256 Y HA 0.441 4.996 4.550 0.009 0.000 0.337 256 Y C 0.853 176.756 175.900 0.007 0.000 0.961 256 Y CA -1.154 56.961 58.100 0.026 0.000 1.186 256 Y CB 1.474 39.944 38.460 0.017 0.000 1.139 256 Y HN 0.583 nan 8.280 nan 0.000 0.494 257 R N 3.178 123.764 120.500 0.142 0.000 2.458 257 R HA 0.083 4.428 4.340 0.009 0.000 0.303 257 R C -0.315 176.031 176.300 0.077 0.000 1.013 257 R CA -0.087 56.063 56.100 0.084 0.000 1.026 257 R CB 0.361 30.699 30.300 0.064 0.000 0.948 257 R HN 0.574 nan 8.270 nan 0.000 0.417 258 Q N 2.482 122.315 119.800 0.054 0.000 2.199 258 Q HA 0.003 4.349 4.340 0.009 0.000 0.232 258 Q C 0.444 176.458 176.000 0.022 0.000 0.969 258 Q CA -0.271 55.553 55.803 0.035 0.000 0.925 258 Q CB 1.135 29.889 28.738 0.027 0.000 1.198 258 Q HN 0.720 nan 8.270 nan 0.000 0.494 259 Q N 0.681 120.488 119.800 0.012 0.000 2.170 259 Q HA -0.155 4.190 4.340 0.009 0.000 0.203 259 Q C 0.590 176.595 176.000 0.008 0.000 0.976 259 Q CA 1.616 57.424 55.803 0.007 0.000 0.858 259 Q CB 0.350 29.088 28.738 -0.000 0.000 0.907 259 Q HN 0.625 nan 8.270 nan 0.000 0.433 260 D N -2.318 118.087 120.400 0.008 0.000 2.349 260 D HA 0.004 4.650 4.640 0.009 0.000 0.224 260 D C 1.097 177.404 176.300 0.012 0.000 1.029 260 D CA 0.921 54.926 54.000 0.008 0.000 0.879 260 D CB 0.479 41.283 40.800 0.006 0.000 0.906 260 D HN 0.448 nan 8.370 nan 0.000 0.528 261 G N 1.019 109.828 108.800 0.016 0.000 2.213 261 G HA2 -0.313 3.652 3.960 0.009 0.000 0.236 261 G HA3 -0.313 3.652 3.960 0.009 0.000 0.236 261 G C 0.542 175.454 174.900 0.020 0.000 0.991 261 G CA 0.356 45.467 45.100 0.019 0.000 0.629 261 G HN 0.687 nan 8.290 nan 0.000 0.517 262 S N -0.643 115.068 115.700 0.018 0.000 2.608 262 S HA 0.673 5.149 4.470 0.009 0.000 0.261 262 S C 0.152 174.763 174.600 0.018 0.000 1.314 262 S CA 0.076 58.285 58.200 0.016 0.000 0.992 262 S CB 2.228 65.436 63.200 0.013 0.000 0.935 262 S HN 1.116 nan 8.310 nan 0.000 0.564 263 V N 1.306 121.224 119.914 0.005 0.000 2.495 263 V HA 0.519 4.644 4.120 0.009 0.000 0.298 263 V C 0.155 176.243 176.094 -0.010 0.000 1.031 263 V CA -0.846 61.454 62.300 0.001 0.000 0.871 263 V CB 1.512 33.316 31.823 -0.031 0.000 0.988 263 V HN 0.931 nan 8.190 nan 0.000 0.432 264 R N 2.778 123.304 120.500 0.043 0.000 2.229 264 R HA 0.634 4.980 4.340 0.009 0.000 0.328 264 R C 0.633 176.942 176.300 0.015 0.000 1.009 264 R CA 1.014 57.148 56.100 0.056 0.000 0.864 264 R CB 0.807 31.192 30.300 0.142 0.000 1.085 264 R HN 1.178 nan 8.270 nan 0.000 0.453 265 G N 3.009 111.733 108.800 -0.126 0.000 2.484 265 G HA2 -0.257 3.709 3.960 0.009 0.000 0.225 265 G HA3 -0.257 3.709 3.960 0.009 0.000 0.225 265 G C -1.225 173.339 174.900 -0.559 0.000 1.250 265 G CA -0.101 44.851 45.100 -0.247 0.000 0.926 265 G HN 0.633 nan 8.290 nan 0.000 0.581 266 D N 1.727 121.896 120.400 -0.385 0.000 2.380 266 D HA 0.547 5.192 4.640 0.009 0.000 0.230 266 D C -0.968 175.225 176.300 -0.179 0.000 1.154 266 D CA -1.936 51.840 54.000 -0.374 0.000 0.859 266 D CB 1.390 42.242 40.800 0.088 0.000 1.045 266 D HN -0.010 nan 8.370 nan 0.000 0.495 267 P HA -0.091 nan 4.420 nan 0.000 0.219 267 P C 0.983 178.292 177.300 0.014 0.000 1.146 267 P CA 0.872 63.935 63.100 -0.062 0.000 0.808 267 P CB 0.231 31.906 31.700 -0.042 0.000 0.779 268 A N -0.337 122.508 122.820 0.041 0.000 2.076 268 A HA -0.170 4.155 4.320 0.009 0.000 0.220 268 A C 1.667 179.317 177.584 0.110 0.000 1.160 268 A CA 1.581 53.680 52.037 0.103 0.000 0.653 268 A CB -0.937 18.145 19.000 0.137 0.000 0.801 268 A HN 0.171 nan 8.150 nan 0.000 0.455 269 N N -0.691 118.049 118.700 0.068 0.000 2.234 269 N HA 0.162 4.907 4.740 0.009 0.000 0.227 269 N C 1.057 176.577 175.510 0.016 0.000 1.151 269 N CA 0.190 53.275 53.050 0.058 0.000 0.865 269 N CB 0.690 39.199 38.487 0.037 0.000 1.066 269 N HN 0.196 nan 8.380 nan 0.000 0.515 270 V N 1.122 121.051 119.914 0.026 0.000 2.287 270 V HA -0.228 3.898 4.120 0.009 0.000 0.248 270 V C 2.153 178.260 176.094 0.023 0.000 1.053 270 V CA 1.723 64.031 62.300 0.014 0.000 1.027 270 V CB -0.205 31.637 31.823 0.032 0.000 0.646 270 V HN 0.331 nan 8.190 nan 0.000 0.447 271 E N -0.490 119.748 120.200 0.064 0.000 2.031 271 E HA -0.252 4.104 4.350 0.009 0.000 0.193 271 E C 2.153 178.655 176.600 -0.163 0.000 0.994 271 E CA 1.680 58.095 56.400 0.025 0.000 0.800 271 E CB -0.249 29.592 29.700 0.235 0.000 0.752 271 E HN 0.516 nan 8.360 nan 0.000 0.447 272 I N 1.058 121.551 120.570 -0.128 0.000 2.286 272 I HA -0.235 3.940 4.170 0.009 0.000 0.248 272 I C 2.082 178.111 176.117 -0.147 0.000 1.115 272 I CA 1.521 62.679 61.300 -0.237 0.000 1.392 272 I CB -0.216 37.756 38.000 -0.046 0.000 1.065 272 I HN 0.026 nan 8.210 nan 0.000 0.418 273 T N 0.113 114.624 114.554 -0.073 0.000 2.708 273 T HA -0.195 4.160 4.350 0.009 0.000 0.266 273 T C 1.769 176.515 174.700 0.076 0.000 1.037 273 T CA 1.875 63.973 62.100 -0.004 0.000 1.146 273 T CB -0.308 68.534 68.868 -0.042 0.000 0.865 273 T HN 0.446 nan 8.240 nan 0.000 0.435 274 E N 0.627 120.843 120.200 0.026 0.000 2.110 274 E HA -0.027 4.328 4.350 0.009 0.000 0.193 274 E C 2.210 178.814 176.600 0.006 0.000 0.988 274 E CA 0.683 57.105 56.400 0.037 0.000 0.804 274 E CB -0.277 29.432 29.700 0.015 0.000 0.745 274 E HN 0.388 nan 8.360 nan 0.000 0.458 275 L N 0.205 121.378 121.223 -0.083 0.000 2.046 275 L HA -0.252 4.093 4.340 0.009 0.000 0.208 275 L C 2.498 179.411 176.870 0.072 0.000 1.077 275 L CA 0.822 55.629 54.840 -0.056 0.000 0.747 275 L CB -0.366 41.544 42.059 -0.247 0.000 0.896 275 L HN 0.353 nan 8.230 nan 0.000 0.432 276 C N -0.102 119.213 119.300 0.023 0.000 2.429 276 C HA -0.151 4.314 4.460 0.009 0.000 0.277 276 C C 2.697 177.837 174.990 0.249 0.000 1.262 276 C CA 0.448 59.508 59.018 0.069 0.000 1.733 276 C CB -0.663 27.029 27.740 -0.081 0.000 2.010 276 C HN 0.430 nan 8.230 nan 0.000 0.483 277 I N 0.460 121.198 120.570 0.279 0.000 2.226 277 I HA -0.286 3.889 4.170 0.009 0.000 0.245 277 I C 2.669 178.842 176.117 0.094 0.000 1.100 277 I CA 1.602 63.030 61.300 0.214 0.000 1.374 277 I CB -0.646 37.451 38.000 0.161 0.000 1.057 277 I HN 0.443 nan 8.210 nan 0.000 0.413 278 Q N -0.217 119.612 119.800 0.047 0.000 2.170 278 Q HA -0.219 4.126 4.340 0.009 0.000 0.203 278 Q C 1.224 177.126 176.000 -0.162 0.000 0.976 278 Q CA 1.376 57.141 55.803 -0.064 0.000 0.858 278 Q CB -0.100 28.577 28.738 -0.101 0.000 0.907 278 Q HN 0.616 nan 8.270 nan 0.000 0.433 279 H N -1.806 117.237 119.070 -0.045 0.000 2.567 279 H HA 0.225 4.787 4.556 0.009 0.000 0.294 279 H C 0.688 175.980 175.328 -0.060 0.000 1.050 279 H CA 0.539 56.534 56.048 -0.087 0.000 1.168 279 H CB 0.618 30.282 29.762 -0.163 0.000 1.422 279 H HN 0.396 nan 8.280 nan 0.000 0.562 280 G N -0.387 108.449 108.800 0.059 0.000 2.179 280 G HA2 -0.257 3.708 3.960 0.009 0.000 0.220 280 G HA3 -0.257 3.708 3.960 0.009 0.000 0.220 280 G C -0.095 174.869 174.900 0.107 0.000 0.990 280 G CA -0.239 44.886 45.100 0.040 0.000 0.646 280 G HN 0.364 nan 8.290 nan 0.000 0.517 281 W N 2.995 124.269 121.300 -0.043 0.000 2.303 281 W HA 0.609 5.275 4.660 0.009 0.000 0.318 281 W C 0.412 176.923 176.519 -0.013 0.000 1.362 281 W CA 0.323 57.649 57.345 -0.032 0.000 1.234 281 W CB 0.599 30.047 29.460 -0.020 0.000 1.248 281 W HN 0.060 nan 8.180 nan 0.000 0.546 282 T N 9.941 124.213 114.554 -0.469 0.000 2.727 282 T HA 0.170 4.525 4.350 0.009 0.000 0.295 282 T C -2.022 171.945 174.700 -1.220 0.000 0.915 282 T CA -0.835 60.912 62.100 -0.587 0.000 1.066 282 T CB 0.353 69.014 68.868 -0.345 0.000 0.891 282 T HN 0.238 nan 8.240 nan 0.000 0.516 283 P HA 0.339 nan 4.420 nan 0.000 0.276 283 P C 0.463 177.335 177.300 -0.713 0.000 1.244 283 P CA -0.356 61.994 63.100 -1.251 0.000 0.801 283 P CB 0.829 32.261 31.700 -0.448 0.000 1.006 284 G N 0.674 109.223 108.800 -0.419 0.000 2.531 284 G HA2 0.196 4.161 3.960 0.009 0.000 0.281 284 G HA3 0.196 4.161 3.960 0.009 0.000 0.281 284 G C 0.053 174.634 174.900 -0.532 0.000 1.382 284 G CA -0.278 44.686 45.100 -0.227 0.000 1.045 284 G HN 0.579 nan 8.290 nan 0.000 0.533 285 N N -1.169 117.321 118.700 -0.350 0.000 2.475 285 N HA 0.225 4.970 4.740 0.009 0.000 0.272 285 N C 0.307 175.751 175.510 -0.111 0.000 1.482 285 N CA 0.070 52.846 53.050 -0.457 0.000 0.863 285 N CB 0.560 38.843 38.487 -0.341 0.000 1.400 285 N HN 0.648 nan 8.380 nan 0.000 0.489 286 G N -0.441 108.409 108.800 0.084 0.000 2.511 286 G HA2 0.327 4.292 3.960 0.009 0.000 0.316 286 G HA3 0.327 4.292 3.960 0.009 0.000 0.316 286 G C 0.654 175.646 174.900 0.153 0.000 1.210 286 G CA -0.423 44.755 45.100 0.129 0.000 0.969 286 G HN 0.222 nan 8.290 nan 0.000 0.492 287 R N -1.198 119.288 120.500 -0.024 0.000 2.240 287 R HA 0.111 4.456 4.340 0.009 0.000 0.203 287 R C -0.131 175.772 176.300 -0.661 0.000 1.011 287 R CA 0.751 56.650 56.100 -0.334 0.000 1.007 287 R CB 0.077 30.032 30.300 -0.575 0.000 0.911 287 R HN 0.390 nan 8.270 nan 0.000 0.468 288 F N 0.647 120.565 119.950 -0.053 0.000 2.623 288 F HA 0.254 4.786 4.527 0.009 0.000 0.361 288 F C -0.782 174.972 175.800 -0.076 0.000 1.469 288 F CA -1.202 56.487 58.000 -0.518 0.000 1.126 288 F CB 0.583 39.110 39.000 -0.788 0.000 1.221 288 F HN -0.289 nan 8.300 nan 0.000 0.536 289 D N 1.531 122.123 120.400 0.320 0.000 2.295 289 D HA 0.206 4.851 4.640 0.009 0.000 0.248 289 D C 0.229 176.811 176.300 0.470 0.000 1.154 289 D CA 0.066 54.321 54.000 0.425 0.000 0.857 289 D CB 2.222 43.327 40.800 0.509 0.000 1.117 289 D HN -0.069 nan 8.370 nan 0.000 0.468 290 V N 3.700 123.846 119.914 0.386 0.000 2.540 290 V HA -0.031 4.094 4.120 0.009 0.000 0.297 290 V C 0.986 177.079 176.094 -0.002 0.000 1.024 290 V CA -0.164 62.225 62.300 0.150 0.000 1.105 290 V CB 0.189 32.056 31.823 0.074 0.000 0.938 290 V HN 0.350 nan 8.190 nan 0.000 0.482 291 L N 8.387 129.506 121.223 -0.173 0.000 2.417 291 L HA 0.325 4.671 4.340 0.009 0.000 0.268 291 L C -1.657 174.947 176.870 -0.443 0.000 1.158 291 L CA -1.365 53.223 54.840 -0.419 0.000 0.819 291 L CB 0.816 42.671 42.059 -0.340 0.000 1.112 291 L HN 0.496 nan 8.230 nan 0.000 0.458 292 P HA 0.151 nan 4.420 nan 0.000 0.274 292 P C -1.081 176.034 177.300 -0.308 0.000 1.256 292 P CA -0.591 62.223 63.100 -0.476 0.000 0.795 292 P CB 0.749 32.039 31.700 -0.684 0.000 1.038 293 L N 0.968 122.094 121.223 -0.161 0.000 2.334 293 L HA 0.323 4.668 4.340 0.009 0.000 0.277 293 L C 0.153 176.957 176.870 -0.110 0.000 1.075 293 L CA -0.547 54.248 54.840 -0.075 0.000 0.804 293 L CB 0.144 42.237 42.059 0.056 0.000 1.174 293 L HN 0.260 nan 8.230 nan 0.000 0.438 294 L N 4.731 125.880 121.223 -0.123 0.000 2.294 294 L HA 0.496 4.841 4.340 0.009 0.000 0.283 294 L C -0.511 176.232 176.870 -0.212 0.000 1.015 294 L CA -0.057 54.617 54.840 -0.276 0.000 0.831 294 L CB 0.887 42.720 42.059 -0.377 0.000 1.217 294 L HN 0.365 nan 8.230 nan 0.000 0.420 295 L N 4.014 125.145 121.223 -0.152 0.000 2.333 295 L HA 0.555 4.900 4.340 0.009 0.000 0.280 295 L C -0.247 176.544 176.870 -0.132 0.000 1.004 295 L CA -0.530 54.276 54.840 -0.058 0.000 0.820 295 L CB 2.012 44.104 42.059 0.056 0.000 1.247 295 L HN 0.551 nan 8.230 nan 0.000 0.416 296 Q N 2.802 122.549 119.800 -0.090 0.000 2.341 296 Q HA 0.694 5.039 4.340 0.009 0.000 0.268 296 Q C -1.025 174.910 176.000 -0.107 0.000 1.013 296 Q CA -0.520 55.230 55.803 -0.089 0.000 0.798 296 Q CB 2.084 30.861 28.738 0.065 0.000 1.253 296 Q HN 0.773 nan 8.270 nan 0.000 0.457 297 A N 4.957 127.665 122.820 -0.186 0.000 2.279 297 A HA 0.644 4.969 4.320 0.009 0.000 0.303 297 A C -2.404 174.920 177.584 -0.432 0.000 1.108 297 A CA -1.714 50.059 52.037 -0.439 0.000 0.830 297 A CB 0.141 18.987 19.000 -0.257 0.000 1.106 297 A HN 0.662 nan 8.150 nan 0.000 0.493 298 P HA 0.028 nan 4.420 nan 0.000 0.258 298 P C -0.699 176.495 177.300 -0.177 0.000 1.172 298 P CA 0.980 63.863 63.100 -0.361 0.000 0.762 298 P CB 0.079 31.564 31.700 -0.357 0.000 0.764 299 D N 0.519 120.859 120.400 -0.099 0.000 2.945 299 D HA -0.181 4.465 4.640 0.009 0.000 0.225 299 D C -0.154 176.123 176.300 -0.040 0.000 1.158 299 D CA 1.259 55.232 54.000 -0.046 0.000 0.805 299 D CB -0.885 39.893 40.800 -0.037 0.000 1.098 299 D HN 0.555 nan 8.370 nan 0.000 0.426 300 E N -0.711 119.458 120.200 -0.052 0.000 2.336 300 E HA 0.679 5.035 4.350 0.009 0.000 0.267 300 E C -0.085 176.494 176.600 -0.035 0.000 0.906 300 E CA -0.870 55.502 56.400 -0.046 0.000 0.781 300 E CB 1.646 31.304 29.700 -0.069 0.000 1.261 300 E HN 0.140 nan 8.360 nan 0.000 0.436 301 A N 2.472 125.268 122.820 -0.039 0.000 2.466 301 A HA 0.288 4.614 4.320 0.009 0.000 0.238 301 A C -2.100 175.356 177.584 -0.213 0.000 1.074 301 A CA -0.887 51.110 52.037 -0.067 0.000 0.774 301 A CB -0.442 18.547 19.000 -0.018 0.000 1.015 301 A HN 0.306 nan 8.150 nan 0.000 0.498 302 P HA 0.211 nan 4.420 nan 0.000 0.271 302 P C -0.637 176.338 177.300 -0.542 0.000 1.218 302 P CA 0.108 62.788 63.100 -0.699 0.000 0.780 302 P CB 0.719 31.489 31.700 -1.550 0.000 0.901 303 E N 0.781 120.752 120.200 -0.381 0.000 2.202 303 E HA 0.428 4.783 4.350 0.009 0.000 0.272 303 E C -0.718 175.546 176.600 -0.561 0.000 0.951 303 E CA -1.077 55.076 56.400 -0.412 0.000 0.813 303 E CB 1.464 30.969 29.700 -0.325 0.000 1.151 303 E HN 0.299 nan 8.360 nan 0.000 0.398 304 L N 3.070 123.881 121.223 -0.686 0.000 2.292 304 L HA 0.424 4.769 4.340 0.009 0.000 0.284 304 L C -1.575 174.720 176.870 -0.959 0.000 1.065 304 L CA 0.171 54.649 54.840 -0.604 0.000 0.806 304 L CB 0.164 42.008 42.059 -0.358 0.000 1.175 304 L HN 0.410 nan 8.230 nan 0.000 0.431 305 F N 4.329 124.029 119.950 -0.416 0.000 2.562 305 F HA 0.421 4.954 4.527 0.010 0.000 0.319 305 F C -0.338 175.182 175.800 -0.467 0.000 1.154 305 F CA -0.901 56.699 58.000 -0.667 0.000 0.931 305 F CB 1.736 39.965 39.000 -1.286 0.000 1.198 305 F HN 0.031 nan 8.300 nan 0.000 0.444 306 V N 4.736 124.551 119.914 -0.164 0.000 2.530 306 V HA 0.207 4.332 4.120 0.009 0.000 0.282 306 V C 0.282 176.480 176.094 0.172 0.000 1.048 306 V CA -0.620 61.676 62.300 -0.007 0.000 0.997 306 V CB 1.189 33.053 31.823 0.068 0.000 0.987 306 V HN 0.533 nan 8.190 nan 0.000 0.477 307 L N 7.544 128.885 121.223 0.196 0.000 2.360 307 L HA 0.283 4.628 4.340 0.009 0.000 0.276 307 L C -2.037 174.941 176.870 0.179 0.000 1.121 307 L CA -1.482 53.513 54.840 0.257 0.000 0.845 307 L CB 0.499 42.635 42.059 0.128 0.000 1.143 307 L HN 0.460 nan 8.230 nan 0.000 0.452 308 P HA 0.044 nan 4.420 nan 0.000 0.264 308 P C -2.068 175.283 177.300 0.084 0.000 1.193 308 P CA -0.933 62.238 63.100 0.119 0.000 0.763 308 P CB 0.242 31.997 31.700 0.093 0.000 0.810 309 P HA -0.198 nan 4.420 nan 0.000 0.218 309 P C 1.345 178.678 177.300 0.055 0.000 1.148 309 P CA 1.252 64.396 63.100 0.075 0.000 0.822 309 P CB -0.162 31.586 31.700 0.080 0.000 0.784 310 E N -0.291 119.937 120.200 0.046 0.000 2.338 310 E HA -0.138 4.217 4.350 0.009 0.000 0.197 310 E C 1.423 178.038 176.600 0.025 0.000 1.007 310 E CA 1.045 57.464 56.400 0.032 0.000 0.849 310 E CB -0.962 28.753 29.700 0.026 0.000 0.774 310 E HN 0.221 nan 8.360 nan 0.000 0.506 311 L N 0.933 122.171 121.223 0.025 0.000 2.418 311 L HA 0.047 4.392 4.340 0.009 0.000 0.218 311 L C 0.770 177.653 176.870 0.020 0.000 1.125 311 L CA 0.556 55.404 54.840 0.014 0.000 0.835 311 L CB 0.327 42.384 42.059 -0.003 0.000 0.953 311 L HN -0.095 nan 8.230 nan 0.000 0.454 312 V N 1.445 121.376 119.914 0.028 0.000 2.288 312 V HA 0.206 4.332 4.120 0.009 0.000 0.266 312 V C -0.058 176.066 176.094 0.049 0.000 1.048 312 V CA -0.833 61.484 62.300 0.029 0.000 0.842 312 V CB 1.049 32.881 31.823 0.015 0.000 1.064 312 V HN -0.023 nan 8.190 nan 0.000 0.472 313 L N 5.685 126.941 121.223 0.055 0.000 2.410 313 L HA 0.399 4.744 4.340 0.009 0.000 0.273 313 L C 0.234 177.141 176.870 0.063 0.000 1.144 313 L CA 0.879 55.746 54.840 0.045 0.000 0.863 313 L CB 0.302 42.382 42.059 0.036 0.000 1.140 313 L HN 0.664 nan 8.230 nan 0.000 0.463 314 E N 3.225 123.442 120.200 0.027 0.000 2.336 314 E HA 0.599 4.954 4.350 0.009 0.000 0.267 314 E C -1.454 175.087 176.600 -0.098 0.000 0.906 314 E CA -1.045 55.368 56.400 0.021 0.000 0.781 314 E CB 2.445 32.196 29.700 0.086 0.000 1.261 314 E HN 0.336 nan 8.360 nan 0.000 0.436 315 V N 2.789 122.605 119.914 -0.162 0.000 2.376 315 V HA 0.294 4.419 4.120 0.009 0.000 0.287 315 V C -2.430 173.585 176.094 -0.132 0.000 1.015 315 V CA -2.006 60.130 62.300 -0.274 0.000 0.834 315 V CB 1.260 32.641 31.823 -0.737 0.000 1.001 315 V HN 0.517 nan 8.190 nan 0.000 0.428 316 P HA 0.258 nan 4.420 nan 0.000 0.271 316 P C -0.638 176.659 177.300 -0.004 0.000 1.216 316 P CA -0.065 63.001 63.100 -0.056 0.000 0.776 316 P CB 0.595 32.273 31.700 -0.037 0.000 0.881 317 L N 3.448 124.706 121.223 0.058 0.000 2.275 317 L HA 0.448 4.793 4.340 0.009 0.000 0.288 317 L C 1.028 178.056 176.870 0.263 0.000 1.046 317 L CA -0.221 54.722 54.840 0.170 0.000 0.805 317 L CB 0.624 42.854 42.059 0.285 0.000 1.193 317 L HN 0.499 nan 8.230 nan 0.000 0.426 318 E N 2.050 122.364 120.200 0.190 0.000 2.433 318 E HA 0.441 4.796 4.350 0.009 0.000 0.273 318 E C -1.332 175.269 176.600 0.002 0.000 0.950 318 E CA -0.945 55.576 56.400 0.201 0.000 0.796 318 E CB 2.376 32.171 29.700 0.159 0.000 1.330 318 E HN 0.464 nan 8.360 nan 0.000 0.455 319 H N 0.970 119.899 119.070 -0.234 0.000 2.492 319 H HA 0.244 4.806 4.556 0.009 0.000 0.345 319 H C -1.850 173.196 175.328 -0.470 0.000 1.136 319 H CA -2.337 53.422 56.048 -0.482 0.000 1.202 319 H CB 2.114 31.490 29.762 -0.644 0.000 1.524 319 H HN 0.407 nan 8.280 nan 0.000 0.506 320 P HA -0.108 nan 4.420 nan 0.000 0.220 320 P C 0.974 178.110 177.300 -0.273 0.000 1.148 320 P CA 1.584 64.182 63.100 -0.837 0.000 0.803 320 P CB 0.415 31.566 31.700 -0.916 0.000 0.782 321 T N -4.369 110.192 114.554 0.011 0.000 2.964 321 T HA 0.204 4.560 4.350 0.009 0.000 0.250 321 T C 0.840 175.495 174.700 -0.075 0.000 0.982 321 T CA -0.185 61.919 62.100 0.006 0.000 0.959 321 T CB -0.612 68.269 68.868 0.021 0.000 1.141 321 T HN -0.071 nan 8.240 nan 0.000 0.494 322 L N 2.660 123.761 121.223 -0.204 0.000 2.334 322 L HA 0.410 4.755 4.340 0.009 0.000 0.286 322 L C 1.190 177.686 176.870 -0.623 0.000 1.108 322 L CA -0.328 54.124 54.840 -0.647 0.000 0.875 322 L CB 0.618 41.932 42.059 -1.242 0.000 1.246 322 L HN 0.215 nan 8.230 nan 0.000 0.439 323 E N 3.357 123.342 120.200 -0.357 0.000 2.204 323 E HA -0.170 4.186 4.350 0.009 0.000 0.194 323 E C 1.465 178.020 176.600 -0.075 0.000 0.989 323 E CA 1.161 57.475 56.400 -0.143 0.000 0.824 323 E CB 0.082 29.772 29.700 -0.017 0.000 0.756 323 E HN 0.802 nan 8.360 nan 0.000 0.477 324 W N -0.273 121.078 121.300 0.085 0.000 2.699 324 W HA -0.012 4.653 4.660 0.009 0.000 0.249 324 W C 1.368 177.942 176.519 0.092 0.000 1.280 324 W CA -0.232 57.153 57.345 0.066 0.000 1.345 324 W CB -0.771 28.706 29.460 0.028 0.000 1.128 324 W HN -0.039 nan 8.180 nan 0.000 0.642 325 F N 3.000 122.772 119.950 -0.297 0.000 2.134 325 F HA -0.085 4.447 4.527 0.009 0.000 0.299 325 F C 2.693 178.530 175.800 0.062 0.000 1.097 325 F CA 2.786 60.708 58.000 -0.130 0.000 1.264 325 F CB -0.674 38.106 39.000 -0.368 0.000 1.001 325 F HN -0.088 nan 8.300 nan 0.000 0.479 326 A N 0.184 123.159 122.820 0.259 0.000 1.978 326 A HA -0.133 4.192 4.320 0.009 0.000 0.220 326 A C 2.334 179.988 177.584 0.117 0.000 1.170 326 A CA 1.679 53.827 52.037 0.186 0.000 0.636 326 A CB -1.517 17.563 19.000 0.133 0.000 0.810 326 A HN 0.455 nan 8.150 nan 0.000 0.448 327 A N -0.970 121.926 122.820 0.127 0.000 2.125 327 A HA 0.056 4.382 4.320 0.009 0.000 0.219 327 A C 1.762 179.391 177.584 0.074 0.000 1.156 327 A CA 1.299 53.400 52.037 0.106 0.000 0.671 327 A CB -0.380 18.702 19.000 0.136 0.000 0.794 327 A HN 0.374 nan 8.150 nan 0.000 0.459 328 L N -0.975 120.270 121.223 0.037 0.000 2.362 328 L HA 0.061 4.407 4.340 0.009 0.000 0.219 328 L C 1.939 178.830 176.870 0.034 0.000 1.134 328 L CA 1.310 56.143 54.840 -0.011 0.000 0.807 328 L CB -1.513 40.441 42.059 -0.174 0.000 0.927 328 L HN 0.679 nan 8.230 nan 0.000 0.447 329 G N -0.470 108.354 108.800 0.040 0.000 2.179 329 G HA2 -0.291 3.675 3.960 0.009 0.000 0.257 329 G HA3 -0.291 3.675 3.960 0.009 0.000 0.257 329 G C 0.390 175.301 174.900 0.019 0.000 1.010 329 G CA 0.363 45.496 45.100 0.055 0.000 0.736 329 G HN 0.335 nan 8.290 nan 0.000 0.513 330 L N -0.064 121.141 121.223 -0.029 0.000 2.436 330 L HA 0.717 5.063 4.340 0.009 0.000 0.265 330 L C 1.160 177.806 176.870 -0.373 0.000 1.168 330 L CA -0.457 54.276 54.840 -0.179 0.000 0.815 330 L CB 0.734 42.797 42.059 0.007 0.000 1.109 330 L HN 0.548 nan 8.230 nan 0.000 0.462 331 R N 1.492 121.516 120.500 -0.793 0.000 2.734 331 R HA 0.510 4.855 4.340 0.009 0.000 0.271 331 R C -2.008 174.220 176.300 -0.120 0.000 1.021 331 R CA -0.983 54.862 56.100 -0.425 0.000 0.893 331 R CB 1.920 31.949 30.300 -0.451 0.000 1.244 331 R HN 0.653 nan 8.270 nan 0.000 0.464 332 W N 1.417 122.659 121.300 -0.098 0.000 3.062 332 W HA 0.399 5.064 4.660 0.008 0.000 0.336 332 W C -1.149 175.454 176.519 0.140 0.000 1.224 332 W CA -1.041 56.346 57.345 0.071 0.000 1.159 332 W CB 2.154 31.581 29.460 -0.053 0.000 1.454 332 W HN 0.674 nan 8.180 nan 0.000 0.569 333 Y N 0.664 120.944 120.300 -0.033 0.000 2.307 333 Y HA 0.582 5.137 4.550 0.008 0.000 0.324 333 Y C 0.805 176.927 175.900 0.369 0.000 1.238 333 Y CA -0.130 57.995 58.100 0.042 0.000 1.280 333 Y CB 0.244 38.583 38.460 -0.201 0.000 1.248 333 Y HN 0.370 nan 8.280 nan 0.000 0.508 334 A N 2.078 125.145 122.820 0.412 0.000 1.897 334 A HA -0.009 4.316 4.320 0.009 0.000 0.215 334 A C 0.596 178.536 177.584 0.593 0.000 1.181 334 A CA 0.788 53.105 52.037 0.466 0.000 0.620 334 A CB -0.426 18.707 19.000 0.222 0.000 0.821 334 A HN 0.685 nan 8.150 nan 0.000 0.443 335 L N 1.712 123.238 121.223 0.504 0.000 2.262 335 L HA 0.432 4.778 4.340 0.009 0.000 0.288 335 L C -2.603 174.430 176.870 0.271 0.000 1.035 335 L CA -2.313 52.718 54.840 0.319 0.000 0.820 335 L CB 1.621 43.798 42.059 0.196 0.000 1.204 335 L HN -0.021 nan 8.230 nan 0.000 0.424 336 P HA 0.339 nan 4.420 nan 0.000 0.291 336 P C -1.415 175.788 177.300 -0.161 0.000 1.340 336 P CA -0.322 62.642 63.100 -0.227 0.000 0.799 336 P CB 1.348 32.493 31.700 -0.925 0.000 0.917 337 A N 4.446 127.178 122.820 -0.145 0.000 2.545 337 A HA 0.410 4.735 4.320 0.009 0.000 0.300 337 A C -0.297 177.060 177.584 -0.379 0.000 1.252 337 A CA -0.657 51.225 52.037 -0.258 0.000 0.753 337 A CB 0.676 19.555 19.000 -0.202 0.000 1.144 337 A HN 0.297 nan 8.150 nan 0.000 0.457 338 V N 2.841 122.352 119.914 -0.672 0.000 2.521 338 V HA 0.249 4.374 4.120 0.009 0.000 0.286 338 V C 1.252 176.948 176.094 -0.663 0.000 1.034 338 V CA 1.178 63.050 62.300 -0.713 0.000 1.045 338 V CB 1.101 32.317 31.823 -1.013 0.000 0.974 338 V HN 1.077 nan 8.190 nan 0.000 0.480 339 S N 1.892 117.400 115.700 -0.320 0.000 2.666 339 S HA 0.050 4.525 4.470 0.009 0.000 0.239 339 S C 0.793 175.351 174.600 -0.071 0.000 1.031 339 S CA 0.105 58.197 58.200 -0.179 0.000 1.015 339 S CB -0.378 62.751 63.200 -0.119 0.000 0.981 339 S HN 0.912 nan 8.310 nan 0.000 0.547 340 N N 0.414 119.067 118.700 -0.077 0.000 2.187 340 N HA 0.300 5.045 4.740 0.009 0.000 0.212 340 N C 0.115 175.584 175.510 -0.068 0.000 1.152 340 N CA -0.512 52.497 53.050 -0.069 0.000 0.872 340 N CB 0.113 38.538 38.487 -0.103 0.000 1.025 340 N HN 0.254 nan 8.380 nan 0.000 0.514 341 M N 1.382 121.001 119.600 0.031 0.000 2.314 341 M HA 0.280 4.765 4.480 0.009 0.000 0.342 341 M C -0.584 175.842 176.300 0.211 0.000 1.171 341 M CA -0.826 54.559 55.300 0.142 0.000 1.098 341 M CB 2.408 35.181 32.600 0.288 0.000 1.559 341 M HN 0.139 nan 8.290 nan 0.000 0.459 342 L N 3.504 124.836 121.223 0.182 0.000 2.292 342 L HA 0.428 4.773 4.340 0.009 0.000 0.284 342 L C -1.089 175.914 176.870 0.221 0.000 1.065 342 L CA -0.742 54.200 54.840 0.170 0.000 0.806 342 L CB 0.878 42.982 42.059 0.075 0.000 1.175 342 L HN 0.588 nan 8.230 nan 0.000 0.431 343 L N 5.525 126.873 121.223 0.208 0.000 2.265 343 L HA 0.432 4.777 4.340 0.009 0.000 0.289 343 L C -0.458 176.451 176.870 0.066 0.000 1.033 343 L CA 0.237 55.095 54.840 0.030 0.000 0.814 343 L CB 1.032 43.093 42.059 0.004 0.000 1.203 343 L HN 0.616 nan 8.230 nan 0.000 0.423 344 E N 6.491 126.652 120.200 -0.065 0.000 2.151 344 E HA 0.411 4.766 4.350 0.009 0.000 0.275 344 E C -1.541 174.992 176.600 -0.110 0.000 0.936 344 E CA -0.437 55.934 56.400 -0.049 0.000 0.777 344 E CB 1.113 30.783 29.700 -0.050 0.000 1.108 344 E HN 0.734 nan 8.360 nan 0.000 0.401 345 I N 2.648 123.155 120.570 -0.106 0.000 2.500 345 I HA 0.251 4.426 4.170 0.009 0.000 0.286 345 I C 0.727 176.653 176.117 -0.318 0.000 1.063 345 I CA -0.634 60.480 61.300 -0.310 0.000 1.062 345 I CB 2.000 39.750 38.000 -0.416 0.000 1.223 345 I HN 0.779 nan 8.210 nan 0.000 0.435 346 G N 4.146 112.811 108.800 -0.224 0.000 2.341 346 G HA2 -0.114 3.852 3.960 0.009 0.000 0.292 346 G HA3 -0.114 3.852 3.960 0.009 0.000 0.292 346 G C 1.049 176.035 174.900 0.144 0.000 1.021 346 G CA 0.783 45.933 45.100 0.084 0.000 0.905 346 G HN 1.587 nan 8.290 nan 0.000 0.508 347 G N -1.956 106.869 108.800 0.042 0.000 2.253 347 G HA2 -0.248 3.717 3.960 0.009 0.000 0.251 347 G HA3 -0.248 3.717 3.960 0.009 0.000 0.251 347 G C 0.558 175.422 174.900 -0.060 0.000 0.998 347 G CA 0.494 45.612 45.100 0.029 0.000 0.621 347 G HN 1.337 nan 8.290 nan 0.000 0.524 348 L N 0.807 121.939 121.223 -0.152 0.000 2.397 348 L HA 0.553 4.898 4.340 0.009 0.000 0.271 348 L C 0.345 176.990 176.870 -0.375 0.000 1.148 348 L CA -0.159 54.466 54.840 -0.358 0.000 0.825 348 L CB 0.916 42.645 42.059 -0.549 0.000 1.117 348 L HN 0.184 nan 8.230 nan 0.000 0.456 349 E N 2.800 122.715 120.200 -0.474 0.000 2.182 349 E HA 0.331 4.686 4.350 0.009 0.000 0.258 349 E C -1.442 174.902 176.600 -0.428 0.000 0.879 349 E CA -0.363 55.852 56.400 -0.310 0.000 0.754 349 E CB 1.368 30.973 29.700 -0.159 0.000 1.162 349 E HN 0.281 nan 8.360 nan 0.000 0.419 350 F N 2.161 122.089 119.950 -0.036 0.000 2.334 350 F HA 0.088 4.621 4.527 0.010 0.000 0.365 350 F C 1.619 177.454 175.800 0.059 0.000 1.124 350 F CA -0.424 57.580 58.000 0.006 0.000 1.166 350 F CB 0.948 39.936 39.000 -0.021 0.000 1.355 350 F HN 0.421 nan 8.300 nan 0.000 0.532 351 S N 1.471 117.278 115.700 0.177 0.000 2.453 351 S HA 0.219 4.694 4.470 0.009 0.000 0.231 351 S C 0.818 175.532 174.600 0.189 0.000 1.005 351 S CA 0.300 58.587 58.200 0.145 0.000 0.949 351 S CB 0.066 63.328 63.200 0.102 0.000 0.774 351 S HN 0.483 nan 8.310 nan 0.000 0.510 352 A N 0.519 123.502 122.820 0.271 0.000 2.340 352 A HA 0.839 5.165 4.320 0.009 0.000 0.297 352 A C -0.201 177.630 177.584 0.412 0.000 1.195 352 A CA -0.224 51.998 52.037 0.307 0.000 0.769 352 A CB 1.042 20.194 19.000 0.254 0.000 1.163 352 A HN 1.013 nan 8.150 nan 0.000 0.472 353 A N 4.245 127.254 122.820 0.315 0.000 3.399 353 A HA 0.628 4.953 4.320 0.009 0.000 0.262 353 A C -3.084 174.640 177.584 0.233 0.000 1.145 353 A CA -0.902 51.279 52.037 0.240 0.000 0.916 353 A CB 0.420 19.555 19.000 0.225 0.000 1.360 353 A HN 0.507 nan 8.150 nan 0.000 0.628 354 P HA 0.483 nan 4.420 nan 0.000 0.271 354 P C -0.702 176.598 177.300 -0.001 0.000 1.216 354 P CA 0.262 63.327 63.100 -0.058 0.000 0.776 354 P CB 0.451 32.064 31.700 -0.144 0.000 0.881 355 F N -0.295 119.592 119.950 -0.105 0.000 2.611 355 F HA 0.817 5.348 4.527 0.008 0.000 0.324 355 F C -0.515 175.212 175.800 -0.122 0.000 1.061 355 F CA -1.201 56.750 58.000 -0.081 0.000 0.954 355 F CB 1.597 40.442 39.000 -0.258 0.000 1.301 355 F HN 0.414 nan 8.300 nan 0.000 0.482 356 S N -0.103 115.700 115.700 0.172 0.000 2.550 356 S HA 0.912 5.387 4.470 0.009 0.000 0.270 356 S C -0.788 173.786 174.600 -0.044 0.000 1.145 356 S CA -0.170 58.057 58.200 0.045 0.000 0.852 356 S CB 1.399 64.696 63.200 0.161 0.000 1.119 356 S HN 1.473 nan 8.310 nan 0.000 0.465 357 G N 0.075 108.797 108.800 -0.129 0.000 3.366 357 G HA2 0.750 4.715 3.960 0.009 0.000 0.179 357 G HA3 0.750 4.715 3.960 0.009 0.000 0.179 357 G C -1.461 173.427 174.900 -0.020 0.000 1.143 357 G CA -0.318 44.622 45.100 -0.266 0.000 0.810 357 G HN 1.148 nan 8.290 nan 0.000 0.697 358 W N -1.597 119.714 121.300 0.017 0.000 3.031 358 W HA 0.803 5.467 4.660 0.007 0.000 0.337 358 W C -1.706 174.817 176.519 0.007 0.000 1.187 358 W CA -2.144 55.225 57.345 0.041 0.000 1.166 358 W CB 0.467 29.992 29.460 0.108 0.000 1.437 358 W HN 0.385 nan 8.180 nan 0.000 0.551 359 Y N 2.636 123.126 120.300 0.316 0.000 2.411 359 Y HA 0.228 4.784 4.550 0.009 0.000 0.333 359 Y C 0.962 176.933 175.900 0.118 0.000 1.186 359 Y CA -0.460 57.709 58.100 0.113 0.000 1.381 359 Y CB 1.077 39.500 38.460 -0.062 0.000 1.273 359 Y HN 0.429 nan 8.280 nan 0.000 0.546 360 M N 2.743 122.502 119.600 0.266 0.000 2.146 360 M HA 0.137 4.622 4.480 0.009 0.000 0.357 360 M C 1.133 177.447 176.300 0.022 0.000 1.261 360 M CA -0.103 55.283 55.300 0.143 0.000 1.106 360 M CB 0.883 33.541 32.600 0.097 0.000 1.612 360 M HN 0.877 nan 8.290 nan 0.000 0.470 361 S N 1.501 117.164 115.700 -0.061 0.000 2.400 361 S HA -0.170 4.306 4.470 0.009 0.000 0.232 361 S C 1.506 175.968 174.600 -0.230 0.000 1.025 361 S CA 1.939 60.012 58.200 -0.212 0.000 0.993 361 S CB -1.177 61.929 63.200 -0.157 0.000 0.808 361 S HN 0.914 nan 8.310 nan 0.000 0.478 362 T N -0.173 114.287 114.554 -0.158 0.000 2.962 362 T HA -0.044 4.311 4.350 0.009 0.000 0.270 362 T C 1.643 176.197 174.700 -0.242 0.000 1.088 362 T CA 1.223 63.184 62.100 -0.232 0.000 1.127 362 T CB -0.533 68.153 68.868 -0.304 0.000 0.883 362 T HN 0.656 nan 8.240 nan 0.000 0.493 363 E N 1.014 121.092 120.200 -0.203 0.000 2.051 363 E HA -0.100 4.255 4.350 0.009 0.000 0.192 363 E C 2.044 178.421 176.600 -0.371 0.000 0.991 363 E CA 1.205 57.489 56.400 -0.193 0.000 0.799 363 E CB -0.265 29.431 29.700 -0.007 0.000 0.748 363 E HN 0.660 nan 8.360 nan 0.000 0.449 364 I N 0.240 120.448 120.570 -0.604 0.000 2.193 364 I HA -0.098 4.078 4.170 0.009 0.000 0.240 364 I C 2.616 178.364 176.117 -0.614 0.000 1.084 364 I CA 1.098 61.843 61.300 -0.925 0.000 1.365 364 I CB -0.573 36.721 38.000 -1.178 0.000 1.064 364 I HN 0.205 nan 8.210 nan 0.000 0.410 365 G N 0.076 108.621 108.800 -0.425 0.000 2.422 365 G HA2 -0.159 3.806 3.960 0.009 0.000 0.218 365 G HA3 -0.159 3.806 3.960 0.009 0.000 0.218 365 G C 1.619 176.398 174.900 -0.203 0.000 1.140 365 G CA 1.489 46.432 45.100 -0.261 0.000 0.775 365 G HN 0.330 nan 8.290 nan 0.000 0.545 366 T N -0.234 114.183 114.554 -0.228 0.000 3.044 366 T HA 0.121 4.476 4.350 0.009 0.000 0.237 366 T C 2.484 177.080 174.700 -0.173 0.000 1.001 366 T CA 0.158 62.149 62.100 -0.182 0.000 1.160 366 T CB 0.141 68.889 68.868 -0.200 0.000 0.889 366 T HN 0.021 nan 8.240 nan 0.000 0.442 367 R N 1.894 122.272 120.500 -0.203 0.000 2.052 367 R HA 0.118 4.463 4.340 0.009 0.000 0.224 367 R C 1.988 178.188 176.300 -0.167 0.000 1.149 367 R CA 1.128 57.123 56.100 -0.175 0.000 0.962 367 R CB -1.000 29.201 30.300 -0.165 0.000 0.856 367 R HN 0.350 nan 8.270 nan 0.000 0.433 368 D N 1.014 121.271 120.400 -0.238 0.000 2.117 368 D HA -0.086 4.559 4.640 0.009 0.000 0.197 368 D C 2.071 178.324 176.300 -0.079 0.000 0.987 368 D CA 1.042 54.916 54.000 -0.210 0.000 0.829 368 D CB 0.023 40.390 40.800 -0.722 0.000 0.961 368 D HN 0.155 nan 8.370 nan 0.000 0.460 369 L N -0.405 120.708 121.223 -0.183 0.000 2.354 369 L HA 0.045 4.390 4.340 0.009 0.000 0.212 369 L C 1.937 178.836 176.870 0.048 0.000 1.091 369 L CA 0.388 55.209 54.840 -0.032 0.000 0.828 369 L CB 0.315 42.319 42.059 -0.092 0.000 0.973 369 L HN 0.063 nan 8.230 nan 0.000 0.461 370 C N -1.684 117.606 119.300 -0.017 0.000 3.188 370 C HA 0.176 4.642 4.460 0.009 0.000 0.315 370 C C 0.695 175.674 174.990 -0.018 0.000 1.285 370 C CA -0.900 58.118 59.018 0.001 0.000 1.729 370 C CB -0.176 27.551 27.740 -0.022 0.000 2.257 370 C HN 0.292 nan 8.230 nan 0.000 0.645 371 D N 2.552 122.910 120.400 -0.070 0.000 2.525 371 D HA 0.055 4.700 4.640 0.009 0.000 0.235 371 D C -1.448 174.824 176.300 -0.047 0.000 1.137 371 D CA -0.951 52.981 54.000 -0.113 0.000 0.868 371 D CB 0.608 41.185 40.800 -0.371 0.000 1.180 371 D HN 0.147 nan 8.370 nan 0.000 0.465 372 P HA -0.132 nan 4.420 nan 0.000 0.218 372 P C 0.726 178.109 177.300 0.137 0.000 1.149 372 P CA 1.204 64.377 63.100 0.121 0.000 0.817 372 P CB 0.015 31.807 31.700 0.154 0.000 0.785 373 H N -2.837 116.246 119.070 0.022 0.000 2.517 373 H HA 0.338 4.900 4.556 0.009 0.000 0.282 373 H C 0.943 176.283 175.328 0.020 0.000 1.023 373 H CA -0.056 56.003 56.048 0.018 0.000 1.169 373 H CB 0.023 29.795 29.762 0.016 0.000 1.454 373 H HN -0.013 nan 8.280 nan 0.000 0.556 374 R N -0.129 120.266 120.500 -0.174 0.000 2.769 374 R HA 0.179 4.524 4.340 0.009 0.000 0.117 374 R C 1.159 177.430 176.300 -0.049 0.000 1.152 374 R CA -0.690 55.346 56.100 -0.106 0.000 0.887 374 R CB -0.828 29.427 30.300 -0.077 0.000 1.099 374 R HN 0.096 nan 8.270 nan 0.000 0.398 375 Y N 1.686 122.009 120.300 0.039 0.000 2.421 375 Y HA -0.057 4.499 4.550 0.009 0.000 0.292 375 Y C 0.827 176.757 175.900 0.050 0.000 1.136 375 Y CA 1.404 59.545 58.100 0.067 0.000 1.255 375 Y CB -0.189 38.353 38.460 0.137 0.000 0.991 375 Y HN 0.556 nan 8.280 nan 0.000 0.552 376 N N 0.826 119.620 118.700 0.157 0.000 2.725 376 N HA -0.224 4.521 4.740 0.009 0.000 0.251 376 N C 0.442 176.033 175.510 0.135 0.000 1.031 376 N CA 0.389 53.506 53.050 0.112 0.000 0.720 376 N CB -1.086 37.451 38.487 0.083 0.000 0.930 376 N HN 0.623 nan 8.380 nan 0.000 0.543 377 I N -3.314 117.347 120.570 0.151 0.000 3.793 377 I HA 0.024 4.199 4.170 0.009 0.000 0.315 377 I C 1.755 177.964 176.117 0.153 0.000 1.275 377 I CA -0.425 60.963 61.300 0.145 0.000 1.214 377 I CB -0.012 38.076 38.000 0.147 0.000 1.018 377 I HN 0.070 nan 8.210 nan 0.000 0.439 378 L N 1.765 123.090 121.223 0.171 0.000 1.990 378 L HA -0.225 4.120 4.340 0.009 0.000 0.213 378 L C 2.614 179.690 176.870 0.343 0.000 1.072 378 L CA 2.127 57.106 54.840 0.231 0.000 0.755 378 L CB -1.055 41.115 42.059 0.185 0.000 0.889 378 L HN 0.504 nan 8.230 nan 0.000 0.432 379 E N -1.000 119.407 120.200 0.345 0.000 2.077 379 E HA -0.240 4.115 4.350 0.009 0.000 0.193 379 E C 1.767 178.393 176.600 0.044 0.000 0.989 379 E CA 1.360 57.872 56.400 0.187 0.000 0.800 379 E CB 0.046 29.796 29.700 0.084 0.000 0.746 379 E HN 0.482 nan 8.360 nan 0.000 0.452 380 D N 0.028 120.460 120.400 0.052 0.000 2.106 380 D HA -0.174 4.471 4.640 0.009 0.000 0.191 380 D C 2.062 178.348 176.300 -0.023 0.000 0.997 380 D CA 1.362 55.360 54.000 -0.003 0.000 0.834 380 D CB -0.341 40.470 40.800 0.018 0.000 0.956 380 D HN 0.128 nan 8.370 nan 0.000 0.448 381 V N 1.345 121.300 119.914 0.068 0.000 2.358 381 V HA -0.200 3.925 4.120 0.009 0.000 0.246 381 V C 2.514 178.676 176.094 0.113 0.000 1.047 381 V CA 1.698 64.079 62.300 0.136 0.000 1.035 381 V CB -0.736 31.256 31.823 0.281 0.000 0.658 381 V HN 0.187 nan 8.190 nan 0.000 0.452 382 A N -0.303 122.604 122.820 0.145 0.000 1.933 382 A HA -0.154 4.171 4.320 0.009 0.000 0.218 382 A C 2.400 179.956 177.584 -0.046 0.000 1.175 382 A CA 1.958 54.072 52.037 0.129 0.000 0.628 382 A CB -0.639 18.534 19.000 0.289 0.000 0.814 382 A HN 0.328 nan 8.150 nan 0.000 0.444 383 V N -0.651 119.187 119.914 -0.127 0.000 2.295 383 V HA -0.341 3.784 4.120 0.009 0.000 0.246 383 V C 2.646 178.578 176.094 -0.269 0.000 1.049 383 V CA 2.155 64.338 62.300 -0.194 0.000 1.024 383 V CB -1.028 30.682 31.823 -0.188 0.000 0.648 383 V HN 0.726 nan 8.190 nan 0.000 0.447 384 C N -0.481 118.580 119.300 -0.400 0.000 2.422 384 C HA -0.155 4.311 4.460 0.009 0.000 0.279 384 C C 2.638 177.205 174.990 -0.705 0.000 1.305 384 C CA 0.986 59.505 59.018 -0.832 0.000 1.757 384 C CB -1.080 25.731 27.740 -1.549 0.000 1.962 384 C HN 0.532 nan 8.230 nan 0.000 0.499 385 M N -0.187 119.262 119.600 -0.252 0.000 2.595 385 M HA 0.015 4.500 4.480 0.009 0.000 0.248 385 M C 0.506 176.803 176.300 -0.006 0.000 1.119 385 M CA 0.930 56.258 55.300 0.047 0.000 1.079 385 M CB -0.247 32.467 32.600 0.190 0.000 1.472 385 M HN 0.331 nan 8.290 nan 0.000 0.501 386 D N 1.576 121.920 120.400 -0.092 0.000 2.907 386 D HA -0.145 4.500 4.640 0.009 0.000 0.226 386 D C -0.649 175.626 176.300 -0.043 0.000 1.141 386 D CA 0.455 54.408 54.000 -0.079 0.000 0.779 386 D CB -0.808 39.956 40.800 -0.058 0.000 1.095 386 D HN 0.318 nan 8.370 nan 0.000 0.430 387 L N 0.384 121.589 121.223 -0.030 0.000 2.439 387 L HA 0.207 4.552 4.340 0.009 0.000 0.261 387 L C 1.077 177.895 176.870 -0.085 0.000 1.153 387 L CA -0.313 54.530 54.840 0.004 0.000 0.808 387 L CB 0.488 42.613 42.059 0.110 0.000 1.126 387 L HN -0.088 nan 8.230 nan 0.000 0.460 388 D N 0.570 120.939 120.400 -0.051 0.000 2.402 388 D HA 0.016 4.661 4.640 0.009 0.000 0.235 388 D C 1.051 177.179 176.300 -0.286 0.000 1.226 388 D CA -0.198 53.733 54.000 -0.114 0.000 0.918 388 D CB 0.860 41.646 40.800 -0.024 0.000 1.043 388 D HN 0.602 nan 8.370 nan 0.000 0.506 389 T N 0.794 114.987 114.554 -0.601 0.000 3.148 389 T HA 0.053 4.408 4.350 0.009 0.000 0.253 389 T C 1.462 175.781 174.700 -0.634 0.000 1.134 389 T CA 0.150 61.445 62.100 -1.341 0.000 1.051 389 T CB -0.005 68.001 68.868 -1.437 0.000 0.959 389 T HN 0.264 nan 8.240 nan 0.000 0.525 390 R N 0.500 120.838 120.500 -0.271 0.000 2.299 390 R HA 0.186 4.532 4.340 0.009 0.000 0.197 390 R C 0.676 176.996 176.300 0.033 0.000 0.971 390 R CA 0.435 56.479 56.100 -0.093 0.000 1.030 390 R CB 0.195 30.451 30.300 -0.074 0.000 0.932 390 R HN 0.350 nan 8.270 nan 0.000 0.477 391 T N -1.144 113.476 114.554 0.111 0.000 2.933 391 T HA 0.113 4.468 4.350 0.009 0.000 0.305 391 T C 1.102 175.986 174.700 0.307 0.000 1.092 391 T CA -0.623 61.580 62.100 0.171 0.000 1.008 391 T CB 1.832 70.762 68.868 0.103 0.000 1.102 391 T HN 0.173 nan 8.240 nan 0.000 0.469 392 T N 0.645 115.324 114.554 0.208 0.000 2.904 392 T HA -0.066 4.290 4.350 0.009 0.000 0.267 392 T C 2.011 176.762 174.700 0.086 0.000 1.059 392 T CA 1.518 63.698 62.100 0.132 0.000 1.137 392 T CB -0.564 68.336 68.868 0.053 0.000 0.879 392 T HN 0.656 nan 8.240 nan 0.000 0.467 393 S N 1.995 117.750 115.700 0.091 0.000 2.607 393 S HA 0.001 4.476 4.470 0.009 0.000 0.224 393 S C 2.079 176.728 174.600 0.080 0.000 0.969 393 S CA 0.572 58.809 58.200 0.063 0.000 0.927 393 S CB -0.746 62.483 63.200 0.049 0.000 0.772 393 S HN 0.727 nan 8.310 nan 0.000 0.533 394 S N 1.903 117.686 115.700 0.139 0.000 2.515 394 S HA 0.164 4.640 4.470 0.009 0.000 0.231 394 S C 0.994 175.677 174.600 0.138 0.000 0.987 394 S CA 0.260 58.551 58.200 0.152 0.000 0.936 394 S CB -1.036 62.291 63.200 0.211 0.000 0.766 394 S HN 0.634 nan 8.310 nan 0.000 0.528 395 L N 0.749 122.021 121.223 0.082 0.000 3.717 395 L HA -0.179 4.166 4.340 0.009 0.000 0.414 395 L C 1.639 178.523 176.870 0.024 0.000 1.228 395 L CA 0.714 55.549 54.840 -0.009 0.000 0.918 395 L CB -2.516 39.543 42.059 0.001 0.000 1.865 395 L HN 0.749 nan 8.230 nan 0.000 0.922 396 W N 0.064 121.376 121.300 0.019 0.000 2.363 396 W HA -0.149 4.517 4.660 0.009 0.000 0.296 396 W C 1.732 178.268 176.519 0.028 0.000 1.212 396 W CA 1.317 58.675 57.345 0.023 0.000 1.260 396 W CB -0.652 28.819 29.460 0.017 0.000 1.131 396 W HN 0.272 nan 8.180 nan 0.000 0.530 397 K N 1.087 121.082 120.400 -0.675 0.000 2.025 397 K HA -0.158 4.167 4.320 0.009 0.000 0.207 397 K C 1.551 178.022 176.600 -0.215 0.000 1.049 397 K CA 2.355 58.281 56.287 -0.602 0.000 0.933 397 K CB -0.367 31.623 32.500 -0.849 0.000 0.714 397 K HN 0.035 nan 8.250 nan 0.000 0.438 398 D N 0.703 120.995 120.400 -0.179 0.000 2.117 398 D HA -0.134 4.511 4.640 0.009 0.000 0.197 398 D C 1.645 177.938 176.300 -0.012 0.000 0.987 398 D CA 1.217 55.166 54.000 -0.085 0.000 0.829 398 D CB 0.034 40.791 40.800 -0.072 0.000 0.961 398 D HN 0.114 nan 8.370 nan 0.000 0.460 399 K N 0.369 120.788 120.400 0.032 0.000 2.057 399 K HA 0.017 4.342 4.320 0.009 0.000 0.206 399 K C 2.205 178.872 176.600 0.112 0.000 1.050 399 K CA 1.066 57.401 56.287 0.080 0.000 0.935 399 K CB -0.121 32.447 32.500 0.113 0.000 0.715 399 K HN 0.097 nan 8.250 nan 0.000 0.439 400 A N 1.562 124.467 122.820 0.143 0.000 1.873 400 A HA -0.077 4.248 4.320 0.009 0.000 0.215 400 A C 2.387 180.058 177.584 0.144 0.000 1.186 400 A CA 1.723 53.874 52.037 0.189 0.000 0.616 400 A CB -0.690 18.460 19.000 0.250 0.000 0.823 400 A HN 0.317 nan 8.150 nan 0.000 0.442 401 A N -0.507 122.356 122.820 0.071 0.000 1.940 401 A HA -0.054 4.271 4.320 0.009 0.000 0.219 401 A C 2.230 179.828 177.584 0.022 0.000 1.176 401 A CA 1.913 53.965 52.037 0.026 0.000 0.631 401 A CB -0.960 18.017 19.000 -0.038 0.000 0.814 401 A HN 0.397 nan 8.150 nan 0.000 0.446 402 V N 0.188 120.122 119.914 0.033 0.000 2.343 402 V HA -0.198 3.927 4.120 0.009 0.000 0.247 402 V C 2.563 178.693 176.094 0.060 0.000 1.051 402 V CA 2.140 64.463 62.300 0.039 0.000 1.036 402 V CB -0.646 31.207 31.823 0.049 0.000 0.654 402 V HN 0.521 nan 8.190 nan 0.000 0.451 403 E N -0.110 120.153 120.200 0.105 0.000 2.106 403 E HA -0.098 4.257 4.350 0.009 0.000 0.192 403 E C 2.123 178.777 176.600 0.090 0.000 0.984 403 E CA 1.084 57.578 56.400 0.157 0.000 0.806 403 E CB -0.279 29.518 29.700 0.162 0.000 0.750 403 E HN 0.579 nan 8.360 nan 0.000 0.458 404 I N 1.666 122.312 120.570 0.127 0.000 2.179 404 I HA -0.268 3.908 4.170 0.009 0.000 0.242 404 I C 2.171 178.275 176.117 -0.022 0.000 1.088 404 I CA 0.890 62.263 61.300 0.122 0.000 1.357 404 I CB -0.324 37.799 38.000 0.205 0.000 1.051 404 I HN 0.071 nan 8.210 nan 0.000 0.409 405 N N 0.697 119.376 118.700 -0.033 0.000 2.120 405 N HA -0.189 4.556 4.740 0.009 0.000 0.188 405 N C 1.928 177.391 175.510 -0.079 0.000 1.024 405 N CA 1.290 54.296 53.050 -0.073 0.000 0.852 405 N CB -0.204 38.245 38.487 -0.063 0.000 1.003 405 N HN 0.206 nan 8.380 nan 0.000 0.424 406 L N 1.517 122.689 121.223 -0.084 0.000 2.046 406 L HA -0.053 4.293 4.340 0.009 0.000 0.208 406 L C 2.261 178.981 176.870 -0.250 0.000 1.077 406 L CA 1.433 56.180 54.840 -0.155 0.000 0.747 406 L CB -0.777 41.167 42.059 -0.192 0.000 0.896 406 L HN 0.059 nan 8.230 nan 0.000 0.432 407 A N -1.156 121.460 122.820 -0.340 0.000 1.908 407 A HA -0.162 4.163 4.320 0.009 0.000 0.218 407 A C 2.264 179.765 177.584 -0.138 0.000 1.181 407 A CA 2.059 53.847 52.037 -0.414 0.000 0.627 407 A CB -1.114 17.317 19.000 -0.948 0.000 0.818 407 A HN 0.304 nan 8.150 nan 0.000 0.445 408 V N -0.061 119.795 119.914 -0.096 0.000 2.261 408 V HA -0.274 3.851 4.120 0.009 0.000 0.246 408 V C 2.581 178.686 176.094 0.018 0.000 1.047 408 V CA 2.045 64.332 62.300 -0.022 0.000 1.015 408 V CB -0.808 30.915 31.823 -0.168 0.000 0.642 408 V HN 0.571 nan 8.190 nan 0.000 0.446 409 L N -0.546 120.648 121.223 -0.048 0.000 1.989 409 L HA -0.254 4.091 4.340 0.009 0.000 0.211 409 L C 2.644 179.542 176.870 0.047 0.000 1.071 409 L CA 2.315 57.146 54.840 -0.015 0.000 0.749 409 L CB -0.785 41.259 42.059 -0.026 0.000 0.890 409 L HN 0.497 nan 8.230 nan 0.000 0.431 410 H N -0.573 118.449 119.070 -0.080 0.000 2.319 410 H HA -0.154 4.407 4.556 0.009 0.000 0.299 410 H C 2.305 177.616 175.328 -0.029 0.000 1.092 410 H CA 2.065 58.057 56.048 -0.092 0.000 1.302 410 H CB 0.015 29.656 29.762 -0.202 0.000 1.373 410 H HN 0.180 nan 8.280 nan 0.000 0.497 411 S N -0.475 115.178 115.700 -0.079 0.000 2.368 411 S HA -0.075 4.400 4.470 0.009 0.000 0.224 411 S C 1.882 176.450 174.600 -0.053 0.000 1.029 411 S CA 1.043 59.178 58.200 -0.109 0.000 0.988 411 S CB -0.390 62.830 63.200 0.032 0.000 0.838 411 S HN 0.316 nan 8.310 nan 0.000 0.462 412 F N 2.184 122.071 119.950 -0.105 0.000 2.134 412 F HA -0.094 4.438 4.527 0.008 0.000 0.299 412 F C 2.653 178.400 175.800 -0.089 0.000 1.097 412 F CA 1.082 59.045 58.000 -0.062 0.000 1.264 412 F CB -0.700 38.289 39.000 -0.019 0.000 1.001 412 F HN 0.208 nan 8.300 nan 0.000 0.479 413 Q N -0.489 119.351 119.800 0.066 0.000 2.084 413 Q HA -0.223 4.123 4.340 0.009 0.000 0.202 413 Q C 2.230 178.171 176.000 -0.098 0.000 0.978 413 Q CA 1.569 57.357 55.803 -0.025 0.000 0.844 413 Q CB -0.512 28.206 28.738 -0.034 0.000 0.898 413 Q HN 0.365 nan 8.270 nan 0.000 0.426 414 L N 0.345 121.449 121.223 -0.198 0.000 2.056 414 L HA -0.063 4.282 4.340 0.009 0.000 0.207 414 L C 1.959 178.743 176.870 -0.144 0.000 1.078 414 L CA 1.810 56.520 54.840 -0.216 0.000 0.749 414 L CB -0.448 41.394 42.059 -0.362 0.000 0.901 414 L HN 0.106 nan 8.230 nan 0.000 0.433 415 A N -1.113 121.617 122.820 -0.149 0.000 2.235 415 A HA -0.017 4.309 4.320 0.009 0.000 0.208 415 A C 0.978 178.500 177.584 -0.103 0.000 1.172 415 A CA 0.300 52.255 52.037 -0.137 0.000 0.786 415 A CB -0.608 18.271 19.000 -0.202 0.000 0.804 415 A HN 0.506 nan 8.150 nan 0.000 0.479 416 K N -1.104 119.249 120.400 -0.078 0.000 3.148 416 K HA -0.130 4.196 4.320 0.009 0.000 0.267 416 K C -0.774 175.803 176.600 -0.038 0.000 0.996 416 K CA 0.631 56.886 56.287 -0.053 0.000 0.737 416 K CB -2.164 30.304 32.500 -0.053 0.000 1.308 416 K HN 0.248 nan 8.250 nan 0.000 0.470 417 V N 1.247 121.153 119.914 -0.013 0.000 2.398 417 V HA 0.128 4.253 4.120 0.009 0.000 0.286 417 V C 0.810 176.995 176.094 0.152 0.000 1.026 417 V CA -0.677 61.655 62.300 0.053 0.000 0.868 417 V CB 1.901 33.711 31.823 -0.023 0.000 0.982 417 V HN 0.264 nan 8.190 nan 0.000 0.443 418 T N 6.604 121.201 114.554 0.073 0.000 2.866 418 T HA 0.317 4.672 4.350 0.009 0.000 0.293 418 T C -0.240 174.518 174.700 0.096 0.000 1.005 418 T CA 1.024 63.088 62.100 -0.060 0.000 1.162 418 T CB -0.092 68.610 68.868 -0.277 0.000 0.968 418 T HN 0.550 nan 8.240 nan 0.000 0.530 419 I N 2.632 123.201 120.570 -0.002 0.000 3.004 419 I HA 0.670 4.845 4.170 0.009 0.000 0.305 419 I C -1.507 174.627 176.117 0.029 0.000 1.312 419 I CA -1.006 60.333 61.300 0.065 0.000 0.992 419 I CB 2.069 40.051 38.000 -0.031 0.000 1.282 419 I HN 0.420 nan 8.210 nan 0.000 0.449 420 V N 4.667 124.662 119.914 0.135 0.000 2.638 420 V HA 0.458 4.583 4.120 0.009 0.000 0.306 420 V C -1.192 174.947 176.094 0.076 0.000 1.052 420 V CA -0.344 62.030 62.300 0.124 0.000 0.885 420 V CB 2.169 34.149 31.823 0.262 0.000 0.999 420 V HN 0.882 nan 8.190 nan 0.000 0.424 421 D N 4.095 124.513 120.400 0.029 0.000 2.358 421 D HA 0.155 4.800 4.640 0.009 0.000 0.244 421 D C 1.329 177.604 176.300 -0.043 0.000 1.163 421 D CA 0.257 54.248 54.000 -0.015 0.000 0.945 421 D CB 0.440 41.193 40.800 -0.080 0.000 1.152 421 D HN 0.729 nan 8.370 nan 0.000 0.451 422 H N -0.004 118.973 119.070 -0.156 0.000 2.421 422 H HA -0.165 4.396 4.556 0.009 0.000 0.298 422 H C 1.116 176.334 175.328 -0.184 0.000 1.087 422 H CA 1.494 57.422 56.048 -0.201 0.000 1.330 422 H CB -0.709 28.879 29.762 -0.291 0.000 1.388 422 H HN 0.526 nan 8.280 nan 0.000 0.526 423 H N 1.229 120.088 119.070 -0.352 0.000 2.326 423 H HA 0.111 4.672 4.556 0.009 0.000 0.301 423 H C 2.522 177.825 175.328 -0.041 0.000 1.081 423 H CA 1.411 57.357 56.048 -0.171 0.000 1.334 423 H CB -0.373 29.259 29.762 -0.217 0.000 1.385 423 H HN 0.529 nan 8.280 nan 0.000 0.504 424 A N 1.278 124.142 122.820 0.074 0.000 1.929 424 A HA 0.018 4.343 4.320 0.009 0.000 0.216 424 A C 2.688 180.341 177.584 0.114 0.000 1.176 424 A CA 1.462 53.551 52.037 0.087 0.000 0.628 424 A CB -0.708 18.334 19.000 0.069 0.000 0.816 424 A HN 0.418 nan 8.150 nan 0.000 0.444 425 A N -0.095 122.792 122.820 0.111 0.000 1.902 425 A HA -0.105 4.221 4.320 0.009 0.000 0.217 425 A C 2.444 180.126 177.584 0.164 0.000 1.181 425 A CA 2.536 54.659 52.037 0.144 0.000 0.623 425 A CB -1.318 17.756 19.000 0.123 0.000 0.818 425 A HN 0.720 nan 8.150 nan 0.000 0.443 426 T N -2.936 111.699 114.554 0.136 0.000 2.857 426 T HA -0.051 4.304 4.350 0.009 0.000 0.266 426 T C 1.708 176.539 174.700 0.219 0.000 1.048 426 T CA 1.191 63.396 62.100 0.175 0.000 1.139 426 T CB -0.746 68.194 68.868 0.120 0.000 0.874 426 T HN 0.036 nan 8.240 nan 0.000 0.455 427 V N 2.142 122.158 119.914 0.170 0.000 2.252 427 V HA -0.220 3.905 4.120 0.009 0.000 0.249 427 V C 3.073 179.260 176.094 0.155 0.000 1.056 427 V CA 2.381 64.770 62.300 0.149 0.000 1.022 427 V CB -0.999 30.892 31.823 0.113 0.000 0.641 427 V HN 0.556 nan 8.190 nan 0.000 0.445 428 S N -0.733 115.068 115.700 0.169 0.000 2.382 428 S HA -0.165 4.310 4.470 0.009 0.000 0.228 428 S C 1.737 176.464 174.600 0.212 0.000 1.027 428 S CA 1.584 59.886 58.200 0.170 0.000 0.991 428 S CB -0.448 62.857 63.200 0.175 0.000 0.823 428 S HN 0.591 nan 8.310 nan 0.000 0.469 429 F N 2.323 122.340 119.950 0.112 0.000 2.171 429 F HA -0.066 4.466 4.527 0.008 0.000 0.300 429 F C 2.070 177.962 175.800 0.153 0.000 1.090 429 F CA 1.127 59.208 58.000 0.135 0.000 1.293 429 F CB -0.274 38.784 39.000 0.097 0.000 1.013 429 F HN 0.086 nan 8.300 nan 0.000 0.486 430 M N 0.058 119.736 119.600 0.132 0.000 2.159 430 M HA -0.176 4.309 4.480 0.009 0.000 0.263 430 M C 2.193 178.476 176.300 -0.028 0.000 1.063 430 M CA 1.513 56.834 55.300 0.035 0.000 1.110 430 M CB -1.231 31.436 32.600 0.112 0.000 1.374 430 M HN 0.083 nan 8.290 nan 0.000 0.411 431 K N -0.153 120.260 120.400 0.021 0.000 2.057 431 K HA -0.208 4.118 4.320 0.009 0.000 0.207 431 K C 1.976 178.563 176.600 -0.020 0.000 1.049 431 K CA 1.772 58.067 56.287 0.012 0.000 0.931 431 K CB -0.600 31.931 32.500 0.050 0.000 0.714 431 K HN 0.357 nan 8.250 nan 0.000 0.440 432 H N 0.111 119.104 119.070 -0.130 0.000 2.352 432 H HA -0.054 4.507 4.556 0.009 0.000 0.299 432 H C 1.694 176.865 175.328 -0.262 0.000 1.097 432 H CA 2.287 58.228 56.048 -0.179 0.000 1.311 432 H CB -0.212 29.420 29.762 -0.216 0.000 1.377 432 H HN 0.183 nan 8.280 nan 0.000 0.504 433 L N -0.251 120.690 121.223 -0.471 0.000 2.012 433 L HA -0.194 4.151 4.340 0.009 0.000 0.210 433 L C 2.373 179.086 176.870 -0.261 0.000 1.073 433 L CA 1.832 56.421 54.840 -0.418 0.000 0.748 433 L CB -0.529 41.341 42.059 -0.315 0.000 0.891 433 L HN 0.381 nan 8.230 nan 0.000 0.431 434 D N -0.055 120.241 120.400 -0.173 0.000 2.097 434 D HA -0.189 4.456 4.640 0.009 0.000 0.195 434 D C 1.916 178.146 176.300 -0.117 0.000 0.989 434 D CA 1.216 55.150 54.000 -0.110 0.000 0.827 434 D CB 0.015 40.777 40.800 -0.063 0.000 0.966 434 D HN 0.150 nan 8.370 nan 0.000 0.456 435 N N 0.540 119.160 118.700 -0.134 0.000 2.061 435 N HA -0.145 4.601 4.740 0.009 0.000 0.193 435 N C 1.619 177.047 175.510 -0.137 0.000 1.030 435 N CA 1.014 54.001 53.050 -0.105 0.000 0.856 435 N CB -0.315 38.135 38.487 -0.061 0.000 1.023 435 N HN 0.360 nan 8.380 nan 0.000 0.424 436 E N 0.487 120.525 120.200 -0.270 0.000 2.208 436 E HA -0.134 4.221 4.350 0.009 0.000 0.193 436 E C 1.862 178.369 176.600 -0.155 0.000 0.988 436 E CA 0.422 56.671 56.400 -0.252 0.000 0.828 436 E CB -0.088 29.360 29.700 -0.419 0.000 0.763 436 E HN 0.341 nan 8.360 nan 0.000 0.478 437 Q N 1.577 121.293 119.800 -0.141 0.000 2.050 437 Q HA -0.128 4.217 4.340 0.009 0.000 0.202 437 Q C 1.817 177.775 176.000 -0.071 0.000 0.980 437 Q CA 1.703 57.452 55.803 -0.090 0.000 0.840 437 Q CB 0.049 28.741 28.738 -0.076 0.000 0.898 437 Q HN 0.125 nan 8.270 nan 0.000 0.424 438 K N -0.808 119.552 120.400 -0.067 0.000 2.062 438 K HA 0.011 4.336 4.320 0.009 0.000 0.205 438 K C 2.040 178.615 176.600 -0.042 0.000 1.051 438 K CA 1.013 57.271 56.287 -0.048 0.000 0.941 438 K CB -0.178 32.299 32.500 -0.038 0.000 0.719 438 K HN 0.236 nan 8.250 nan 0.000 0.440 439 A N 1.316 124.111 122.820 -0.042 0.000 1.897 439 A HA -0.073 4.253 4.320 0.009 0.000 0.215 439 A C 1.804 179.367 177.584 -0.035 0.000 1.181 439 A CA 1.176 53.199 52.037 -0.022 0.000 0.620 439 A CB -0.011 18.994 19.000 0.008 0.000 0.821 439 A HN 0.171 nan 8.150 nan 0.000 0.443 440 R N -2.814 117.652 120.500 -0.056 0.000 2.541 440 R HA 0.249 4.594 4.340 0.009 0.000 0.332 440 R C 0.841 177.104 176.300 -0.061 0.000 0.951 440 R CA 0.533 56.601 56.100 -0.054 0.000 1.136 440 R CB 0.692 30.956 30.300 -0.060 0.000 1.449 440 R HN 0.704 nan 8.270 nan 0.000 0.531 441 G N 1.049 109.807 108.800 -0.070 0.000 2.147 441 G HA2 -0.190 3.776 3.960 0.009 0.000 0.244 441 G HA3 -0.190 3.776 3.960 0.009 0.000 0.244 441 G C 0.220 175.087 174.900 -0.055 0.000 1.005 441 G CA 0.172 45.222 45.100 -0.083 0.000 0.713 441 G HN 0.730 nan 8.290 nan 0.000 0.515 442 G N -2.448 106.334 108.800 -0.030 0.000 2.341 442 G HA2 0.541 4.506 3.960 0.009 0.000 0.293 442 G HA3 0.541 4.506 3.960 0.009 0.000 0.293 442 G C -0.865 174.048 174.900 0.021 0.000 1.298 442 G CA 0.375 45.492 45.100 0.028 0.000 0.868 442 G HN 1.928 nan 8.290 nan 0.000 0.540 443 C N 1.895 121.235 119.300 0.065 0.000 2.817 443 C HA 0.718 5.183 4.460 0.009 0.000 0.385 443 C C -2.585 172.383 174.990 -0.037 0.000 1.050 443 C CA -1.129 57.878 59.018 -0.017 0.000 1.245 443 C CB 1.262 28.935 27.740 -0.112 0.000 1.706 443 C HN 0.697 nan 8.230 nan 0.000 0.488 444 P HA 0.440 nan 4.420 nan 0.000 0.271 444 P C -0.712 176.488 177.300 -0.166 0.000 1.226 444 P CA 0.499 63.236 63.100 -0.605 0.000 0.765 444 P CB 1.159 32.247 31.700 -1.019 0.000 0.835 445 A N 2.499 125.290 122.820 -0.049 0.000 2.517 445 A HA 0.409 4.734 4.320 0.009 0.000 0.297 445 A C -1.195 176.441 177.584 0.087 0.000 1.050 445 A CA -0.557 51.539 52.037 0.099 0.000 0.694 445 A CB 1.287 20.470 19.000 0.306 0.000 1.277 445 A HN 0.440 nan 8.150 nan 0.000 0.400 446 D N 1.956 122.390 120.400 0.056 0.000 2.443 446 D HA 0.152 4.797 4.640 0.009 0.000 0.221 446 D C 0.756 177.176 176.300 0.199 0.000 1.097 446 D CA -0.438 53.618 54.000 0.094 0.000 0.865 446 D CB 0.448 41.221 40.800 -0.044 0.000 1.034 446 D HN 0.607 nan 8.370 nan 0.000 0.511 447 W N 4.317 125.653 121.300 0.060 0.000 2.335 447 W HA -0.233 4.433 4.660 0.009 0.000 0.311 447 W C 1.953 178.509 176.519 0.062 0.000 1.213 447 W CA 2.074 59.445 57.345 0.044 0.000 1.274 447 W CB 0.051 29.515 29.460 0.006 0.000 1.148 447 W HN 0.560 nan 8.180 nan 0.000 0.498 448 A N -0.966 122.149 122.820 0.492 0.000 2.024 448 A HA -0.214 4.111 4.320 0.009 0.000 0.220 448 A C 1.465 179.142 177.584 0.155 0.000 1.164 448 A CA 1.727 53.978 52.037 0.357 0.000 0.643 448 A CB -1.255 17.972 19.000 0.377 0.000 0.806 448 A HN 0.549 nan 8.150 nan 0.000 0.451 449 W N -1.059 120.206 121.300 -0.059 0.000 2.704 449 W HA 0.214 4.879 4.660 0.008 0.000 0.266 449 W C 1.864 178.265 176.519 -0.197 0.000 1.266 449 W CA -0.148 57.134 57.345 -0.104 0.000 1.377 449 W CB -0.085 29.334 29.460 -0.068 0.000 1.082 449 W HN 0.131 nan 8.180 nan 0.000 0.608 450 I N -0.183 120.348 120.570 -0.065 0.000 2.333 450 I HA -0.064 4.111 4.170 0.009 0.000 0.246 450 I C 0.669 176.588 176.117 -0.331 0.000 1.106 450 I CA 0.746 61.877 61.300 -0.282 0.000 1.411 450 I CB -1.436 36.315 38.000 -0.415 0.000 1.082 450 I HN -0.420 nan 8.210 nan 0.000 0.420 451 V N 4.821 124.451 119.914 -0.472 0.000 2.529 451 V HA 0.064 4.189 4.120 0.009 0.000 0.292 451 V C -1.746 174.173 176.094 -0.292 0.000 1.028 451 V CA -0.928 61.082 62.300 -0.484 0.000 1.074 451 V CB 0.127 31.413 31.823 -0.895 0.000 0.958 451 V HN 0.168 nan 8.190 nan 0.000 0.481 452 P HA 0.229 nan 4.420 nan 0.000 0.274 452 P C -2.117 175.057 177.300 -0.209 0.000 1.237 452 P CA -1.678 61.301 63.100 -0.202 0.000 0.793 452 P CB 0.293 31.877 31.700 -0.193 0.000 0.977 453 P HA 0.066 nan 4.420 nan 0.000 0.236 453 P C 0.458 177.644 177.300 -0.191 0.000 1.177 453 P CA 0.839 63.823 63.100 -0.193 0.000 0.773 453 P CB 0.182 31.762 31.700 -0.200 0.000 0.878 454 I N -5.874 114.539 120.570 -0.261 0.000 2.797 454 I HA 0.489 4.665 4.170 0.009 0.000 0.307 454 I C 0.179 176.167 176.117 -0.215 0.000 1.033 454 I CA -1.150 60.011 61.300 -0.232 0.000 1.071 454 I CB 1.827 39.670 38.000 -0.261 0.000 1.255 454 I HN -0.382 nan 8.210 nan 0.000 0.445 455 S N 2.191 117.821 115.700 -0.116 0.000 3.521 455 S HA -0.196 4.280 4.470 0.009 0.000 0.328 455 S C 1.394 175.963 174.600 -0.051 0.000 1.165 455 S CA 0.828 59.004 58.200 -0.040 0.000 0.941 455 S CB -1.730 61.519 63.200 0.081 0.000 0.951 455 S HN 1.253 nan 8.310 nan 0.000 0.539 456 G N 2.128 110.870 108.800 -0.096 0.000 2.599 456 G HA2 -0.348 3.618 3.960 0.009 0.000 0.219 456 G HA3 -0.348 3.618 3.960 0.009 0.000 0.219 456 G C 1.442 176.229 174.900 -0.189 0.000 1.193 456 G CA 1.716 46.774 45.100 -0.069 0.000 0.778 456 G HN 1.321 nan 8.290 nan 0.000 0.589 457 S N -0.221 115.097 115.700 -0.636 0.000 2.561 457 S HA 0.156 4.631 4.470 0.009 0.000 0.225 457 S C 1.949 176.442 174.600 -0.178 0.000 0.977 457 S CA 0.473 58.100 58.200 -0.954 0.000 0.926 457 S CB -0.007 62.360 63.200 -1.388 0.000 0.769 457 S HN 0.049 nan 8.310 nan 0.000 0.533 458 L N 2.683 123.877 121.223 -0.047 0.000 2.552 458 L HA 0.225 4.570 4.340 0.009 0.000 0.227 458 L C 1.342 178.331 176.870 0.199 0.000 1.146 458 L CA 0.730 55.634 54.840 0.108 0.000 0.858 458 L CB -1.258 40.897 42.059 0.160 0.000 0.969 458 L HN 0.625 nan 8.230 nan 0.000 0.451 459 T N -4.552 110.109 114.554 0.179 0.000 2.895 459 T HA 0.392 4.747 4.350 0.009 0.000 0.283 459 T C -1.726 173.132 174.700 0.263 0.000 1.014 459 T CA -1.913 60.316 62.100 0.216 0.000 1.037 459 T CB 2.072 71.031 68.868 0.151 0.000 1.006 459 T HN -0.159 nan 8.240 nan 0.000 0.468 460 P HA -0.068 nan 4.420 nan 0.000 0.220 460 P C 1.783 179.283 177.300 0.333 0.000 1.148 460 P CA 0.907 64.208 63.100 0.335 0.000 0.803 460 P CB -0.346 31.495 31.700 0.236 0.000 0.782 461 V N -3.909 116.145 119.914 0.234 0.000 2.626 461 V HA -0.175 3.951 4.120 0.009 0.000 0.252 461 V C 2.327 178.498 176.094 0.130 0.000 1.067 461 V CA 1.113 63.521 62.300 0.179 0.000 1.081 461 V CB -2.210 29.655 31.823 0.070 0.000 0.686 461 V HN -0.122 nan 8.190 nan 0.000 0.468 462 F N 1.878 121.783 119.950 -0.074 0.000 2.202 462 F HA -0.147 4.385 4.527 0.009 0.000 0.301 462 F C 2.400 178.284 175.800 0.140 0.000 1.082 462 F CA 2.128 60.088 58.000 -0.066 0.000 1.313 462 F CB -0.253 38.582 39.000 -0.274 0.000 1.024 462 F HN 0.295 nan 8.300 nan 0.000 0.495 463 H N -1.125 118.266 119.070 0.535 0.000 2.539 463 H HA 0.128 4.689 4.556 0.009 0.000 0.269 463 H C 0.263 175.840 175.328 0.416 0.000 0.980 463 H CA 0.185 56.511 56.048 0.462 0.000 1.152 463 H CB -0.124 29.887 29.762 0.415 0.000 1.407 463 H HN 0.238 nan 8.280 nan 0.000 0.564 464 Q N 1.996 122.070 119.800 0.457 0.000 2.340 464 Q HA 0.164 4.509 4.340 0.009 0.000 0.259 464 Q C -0.586 175.649 176.000 0.391 0.000 0.964 464 Q CA -0.421 55.605 55.803 0.372 0.000 0.900 464 Q CB 0.781 29.706 28.738 0.311 0.000 1.228 464 Q HN 0.224 nan 8.270 nan 0.000 0.449 465 E N 3.328 123.710 120.200 0.305 0.000 2.415 465 E HA 0.219 4.575 4.350 0.009 0.000 0.262 465 E C -0.516 176.221 176.600 0.228 0.000 1.038 465 E CA 0.423 56.959 56.400 0.226 0.000 0.921 465 E CB 0.733 30.543 29.700 0.182 0.000 0.950 465 E HN 0.591 nan 8.360 nan 0.000 0.438 466 M N 1.627 121.361 119.600 0.224 0.000 2.433 466 M HA 0.326 4.811 4.480 0.009 0.000 0.290 466 M C -1.276 175.135 176.300 0.185 0.000 1.173 466 M CA -0.906 54.533 55.300 0.233 0.000 0.905 466 M CB 2.382 35.174 32.600 0.320 0.000 1.692 466 M HN 0.153 nan 8.290 nan 0.000 0.462 467 V N 1.981 122.013 119.914 0.196 0.000 2.435 467 V HA 0.420 4.545 4.120 0.009 0.000 0.290 467 V C -0.500 175.724 176.094 0.217 0.000 1.030 467 V CA -0.671 61.774 62.300 0.242 0.000 0.881 467 V CB 1.599 33.621 31.823 0.332 0.000 0.983 467 V HN 0.880 nan 8.190 nan 0.000 0.445 468 N N 3.423 122.241 118.700 0.196 0.000 2.372 468 N HA 0.685 5.430 4.740 0.009 0.000 0.285 468 N C -1.717 173.898 175.510 0.174 0.000 1.008 468 N CA -0.431 52.651 53.050 0.053 0.000 0.880 468 N CB 1.723 40.237 38.487 0.044 0.000 1.239 468 N HN 0.726 nan 8.380 nan 0.000 0.484 469 Y N 0.892 121.212 120.300 0.033 0.000 2.656 469 Y HA 0.493 5.048 4.550 0.009 0.000 0.334 469 Y C -1.370 174.539 175.900 0.016 0.000 1.179 469 Y CA -1.139 56.977 58.100 0.026 0.000 1.050 469 Y CB 0.690 39.171 38.460 0.034 0.000 1.308 469 Y HN 0.191 nan 8.280 nan 0.000 0.456 470 I N 3.613 124.285 120.570 0.171 0.000 2.304 470 I HA 0.380 4.555 4.170 0.009 0.000 0.291 470 I C -0.703 175.488 176.117 0.124 0.000 1.018 470 I CA -0.380 60.967 61.300 0.079 0.000 1.260 470 I CB 0.821 38.856 38.000 0.057 0.000 1.390 470 I HN 0.432 nan 8.210 nan 0.000 0.475 471 L N 5.124 126.390 121.223 0.073 0.000 2.330 471 L HA 0.553 4.899 4.340 0.009 0.000 0.271 471 L C 0.078 176.964 176.870 0.027 0.000 1.013 471 L CA -0.516 54.371 54.840 0.079 0.000 0.816 471 L CB 1.964 44.070 42.059 0.078 0.000 1.287 471 L HN 0.496 nan 8.230 nan 0.000 0.435 472 S N 1.527 117.252 115.700 0.041 0.000 2.503 472 S HA 0.624 5.099 4.470 0.009 0.000 0.301 472 S C -2.572 172.058 174.600 0.050 0.000 1.087 472 S CA -1.489 56.723 58.200 0.020 0.000 1.042 472 S CB 1.778 65.004 63.200 0.043 0.000 1.043 472 S HN 0.231 nan 8.310 nan 0.000 0.489 473 P HA 0.352 nan 4.420 nan 0.000 0.267 473 P C -1.404 175.791 177.300 -0.174 0.000 1.200 473 P CA 0.007 63.035 63.100 -0.119 0.000 0.772 473 P CB 0.544 32.129 31.700 -0.192 0.000 0.855 474 A N 2.160 124.847 122.820 -0.222 0.000 2.549 474 A HA 0.669 4.994 4.320 0.009 0.000 0.297 474 A C -1.430 175.986 177.584 -0.280 0.000 1.061 474 A CA -0.476 51.448 52.037 -0.189 0.000 0.690 474 A CB 0.788 19.750 19.000 -0.063 0.000 1.287 474 A HN 0.289 nan 8.150 nan 0.000 0.402 475 F N 1.402 121.331 119.950 -0.035 0.000 2.411 475 F HA 0.571 5.103 4.527 0.008 0.000 0.350 475 F C 1.059 176.871 175.800 0.020 0.000 1.114 475 F CA 0.317 58.315 58.000 -0.003 0.000 1.135 475 F CB 1.382 40.361 39.000 -0.035 0.000 1.120 475 F HN 0.492 nan 8.300 nan 0.000 0.495 476 R N 2.303 122.935 120.500 0.221 0.000 2.670 476 R HA 0.296 4.641 4.340 0.009 0.000 0.289 476 R C -1.268 175.136 176.300 0.174 0.000 0.965 476 R CA -1.199 54.993 56.100 0.154 0.000 0.899 476 R CB 1.885 32.237 30.300 0.086 0.000 1.173 476 R HN 0.572 nan 8.270 nan 0.000 0.456 477 Y N 1.854 122.183 120.300 0.048 0.000 2.497 477 Y HA -0.009 4.546 4.550 0.009 0.000 0.334 477 Y C -0.344 175.562 175.900 0.011 0.000 1.199 477 Y CA 0.633 58.752 58.100 0.032 0.000 1.425 477 Y CB 0.813 39.281 38.460 0.013 0.000 1.291 477 Y HN 0.406 nan 8.280 nan 0.000 0.562 478 Q N 7.730 127.056 119.800 -0.790 0.000 2.333 478 Q HA 0.350 4.695 4.340 0.009 0.000 0.267 478 Q C -2.461 172.993 176.000 -0.910 0.000 1.012 478 Q CA -2.403 53.039 55.803 -0.603 0.000 0.824 478 Q CB 1.787 30.314 28.738 -0.352 0.000 1.290 478 Q HN 0.515 nan 8.270 nan 0.000 0.449 479 P HA -0.068 nan 4.420 nan 0.000 0.268 479 P C -0.670 176.334 177.300 -0.493 0.000 1.205 479 P CA -0.128 62.749 63.100 -0.371 0.000 0.771 479 P CB 0.567 32.144 31.700 -0.205 0.000 0.858 480 D N 4.259 124.294 120.400 -0.609 0.000 2.629 480 D HA -0.063 4.583 4.640 0.009 0.000 0.228 480 D C -1.241 174.538 176.300 -0.868 0.000 1.127 480 D CA -0.418 53.003 54.000 -0.964 0.000 0.855 480 D CB -0.249 39.502 40.800 -1.748 0.000 1.180 480 D HN 0.283 nan 8.370 nan 0.000 0.484 481 P HA 0.004 nan 4.420 nan 0.000 0.230 481 P C -0.036 176.898 177.300 -0.609 0.000 1.158 481 P CA 0.542 63.186 63.100 -0.759 0.000 0.769 481 P CB 0.084 31.069 31.700 -1.192 0.000 0.807 482 W N 0.000 120.925 121.300 -0.624 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.153 57.345 -0.320 0.000 1.226 482 W CB 0.000 29.345 29.460 -0.192 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535