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 1y2b_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.001 0.000 1.109 86 T CA 0.000 62.101 62.100 0.001 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 87 E N 0.393 120.593 120.200 0.000 0.000 2.085 87 E HA -0.261 4.086 4.350 -0.005 0.000 0.194 87 E C 1.827 178.428 176.600 0.001 0.000 0.994 87 E CA 1.797 58.198 56.400 0.001 0.000 0.801 87 E CB 0.043 29.743 29.700 -0.001 0.000 0.743 87 E HN 0.598 nan 8.360 nan 0.000 0.453 88 Q N 0.234 120.034 119.800 0.000 0.000 2.096 88 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 88 Q C 1.880 177.881 176.000 0.002 0.000 0.982 88 Q CA 1.860 57.663 55.803 0.000 0.000 0.850 88 Q CB 0.060 28.797 28.738 -0.002 0.000 0.901 88 Q HN 0.358 nan 8.270 nan 0.000 0.422 89 E N 0.048 120.249 120.200 0.002 0.000 2.106 89 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 89 E C 1.628 178.231 176.600 0.005 0.000 0.984 89 E CA 1.158 57.560 56.400 0.004 0.000 0.806 89 E CB 0.079 29.782 29.700 0.005 0.000 0.750 89 E HN 0.400 nan 8.360 nan 0.000 0.458 90 D N 0.108 120.510 120.400 0.005 0.000 2.117 90 D HA -0.106 4.532 4.640 -0.005 0.000 0.198 90 D C 2.024 178.327 176.300 0.006 0.000 0.982 90 D CA 0.702 54.705 54.000 0.005 0.000 0.828 90 D CB -0.111 40.691 40.800 0.004 0.000 0.967 90 D HN 0.002 nan 8.370 nan 0.000 0.464 91 V N 1.039 120.957 119.914 0.007 0.000 2.427 91 V HA -0.176 3.941 4.120 -0.005 0.000 0.248 91 V C 2.393 178.494 176.094 0.012 0.000 1.051 91 V CA 0.888 63.194 62.300 0.011 0.000 1.048 91 V CB -0.383 31.447 31.823 0.011 0.000 0.666 91 V HN 0.141 nan 8.190 nan 0.000 0.456 92 L N 1.214 122.442 121.223 0.008 0.000 2.017 92 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 92 L C 2.455 179.326 176.870 0.002 0.000 1.073 92 L CA 2.434 57.278 54.840 0.006 0.000 0.745 92 L CB -0.989 41.072 42.059 0.004 0.000 0.894 92 L HN 0.206 nan 8.230 nan 0.000 0.432 93 A N -0.657 122.164 122.820 0.002 0.000 1.933 93 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 93 A C 2.354 179.935 177.584 -0.004 0.000 1.175 93 A CA 1.958 53.994 52.037 -0.002 0.000 0.628 93 A CB -0.609 18.392 19.000 0.000 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 K N 0.105 120.505 120.400 -0.000 0.000 2.097 94 K HA -0.092 4.225 4.320 -0.005 0.000 0.205 94 K C 1.836 178.432 176.600 -0.008 0.000 1.050 94 K CA 1.559 57.846 56.287 -0.001 0.000 0.938 94 K CB -0.155 32.349 32.500 0.006 0.000 0.718 94 K HN 0.437 nan 8.250 nan 0.000 0.442 95 E N 0.328 120.527 120.200 -0.002 0.000 2.106 95 E HA -0.132 4.216 4.350 -0.005 0.000 0.192 95 E C 1.902 178.479 176.600 -0.038 0.000 0.984 95 E CA 0.914 57.305 56.400 -0.015 0.000 0.806 95 E CB -0.101 29.612 29.700 0.021 0.000 0.750 95 E HN 0.349 nan 8.360 nan 0.000 0.458 96 L N 1.000 122.208 121.223 -0.025 0.000 2.465 96 L HA -0.090 4.247 4.340 -0.005 0.000 0.224 96 L C 2.035 178.890 176.870 -0.024 0.000 1.145 96 L CA 0.536 55.360 54.840 -0.028 0.000 0.834 96 L CB -0.209 41.835 42.059 -0.025 0.000 0.944 96 L HN 0.052 nan 8.230 nan 0.000 0.451 97 E N -0.016 120.171 120.200 -0.023 0.000 2.338 97 E HA -0.167 4.180 4.350 -0.005 0.000 0.197 97 E C 0.500 177.091 176.600 -0.014 0.000 1.007 97 E CA 0.651 57.042 56.400 -0.014 0.000 0.849 97 E CB 0.043 29.735 29.700 -0.012 0.000 0.774 97 E HN 0.487 nan 8.360 nan 0.000 0.506 98 D N 0.455 120.832 120.400 -0.037 0.000 2.336 98 D HA -0.025 4.612 4.640 -0.005 0.000 0.228 98 D C 1.432 177.727 176.300 -0.007 0.000 1.120 98 D CA 0.042 54.016 54.000 -0.043 0.000 0.839 98 D CB 0.540 41.265 40.800 -0.126 0.000 0.932 98 D HN -0.030 nan 8.370 nan 0.000 0.509 99 V N 1.048 120.974 119.914 0.020 0.000 2.594 99 V HA -0.201 3.916 4.120 -0.005 0.000 0.253 99 V C 1.093 177.297 176.094 0.184 0.000 1.069 99 V CA 1.475 63.813 62.300 0.064 0.000 1.082 99 V CB -0.161 31.678 31.823 0.026 0.000 0.680 99 V HN 0.159 nan 8.190 nan 0.000 0.469 100 N N 0.226 119.022 118.700 0.161 0.000 2.322 100 N HA 0.108 4.846 4.740 -0.005 0.000 0.194 100 N C 0.130 175.701 175.510 0.103 0.000 1.126 100 N CA 0.298 53.438 53.050 0.150 0.000 0.845 100 N CB 0.169 38.722 38.487 0.111 0.000 0.976 100 N HN 0.562 nan 8.380 nan 0.000 0.475 101 K N -0.358 120.103 120.400 0.101 0.000 2.207 101 K HA 0.200 4.517 4.320 -0.005 0.000 0.255 101 K C -0.556 176.147 176.600 0.171 0.000 0.941 101 K CA -0.708 55.649 56.287 0.117 0.000 0.825 101 K CB 1.919 34.453 32.500 0.056 0.000 1.119 101 K HN 0.060 nan 8.250 nan 0.000 0.430 102 W N 1.894 123.183 121.300 -0.018 0.000 2.303 102 W HA 0.099 4.758 4.660 -0.003 0.000 0.318 102 W C 0.543 177.054 176.519 -0.013 0.000 1.362 102 W CA 1.346 58.678 57.345 -0.021 0.000 1.234 102 W CB 0.810 30.245 29.460 -0.042 0.000 1.248 102 W HN 0.987 nan 8.180 nan 0.000 0.546 103 G N 4.107 112.813 108.800 -0.158 0.000 2.138 103 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.193 103 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.193 103 G C -0.391 174.488 174.900 -0.036 0.000 0.998 103 G CA -0.240 44.822 45.100 -0.062 0.000 0.668 103 G HN 0.588 nan 8.290 nan 0.000 0.516 104 L N 1.484 122.651 121.223 -0.093 0.000 2.573 104 L HA 0.265 4.602 4.340 -0.005 0.000 0.290 104 L C 0.975 177.836 176.870 -0.015 0.000 1.247 104 L CA 0.444 55.216 54.840 -0.114 0.000 0.876 104 L CB -0.029 41.974 42.059 -0.092 0.000 1.123 104 L HN 0.370 nan 8.230 nan 0.000 0.505 105 H N 4.470 123.518 119.070 -0.037 0.000 3.195 105 H HA 0.047 4.601 4.556 -0.005 0.000 0.241 105 H C 1.141 176.427 175.328 -0.069 0.000 1.823 105 H CA -0.154 55.877 56.048 -0.029 0.000 1.466 105 H CB 0.444 30.200 29.762 -0.009 0.000 1.819 105 H HN 0.645 nan 8.280 nan 0.000 0.575 106 V N 2.026 121.911 119.914 -0.047 0.000 2.515 106 V HA -0.253 3.864 4.120 -0.005 0.000 0.250 106 V C 1.405 177.337 176.094 -0.271 0.000 1.058 106 V CA 1.676 63.855 62.300 -0.201 0.000 1.064 106 V CB -0.436 31.213 31.823 -0.290 0.000 0.675 106 V HN 0.533 nan 8.190 nan 0.000 0.461 107 F N 0.355 120.247 119.950 -0.097 0.000 2.163 107 F HA -0.008 4.517 4.527 -0.005 0.000 0.297 107 F C 2.529 178.270 175.800 -0.099 0.000 1.094 107 F CA 1.736 59.643 58.000 -0.155 0.000 1.290 107 F CB -0.726 38.127 39.000 -0.246 0.000 1.017 107 F HN 0.106 nan 8.300 nan 0.000 0.483 108 R N 1.010 121.570 120.500 0.101 0.000 2.096 108 R HA -0.096 4.241 4.340 -0.005 0.000 0.235 108 R C 2.002 178.319 176.300 0.029 0.000 1.127 108 R CA 1.446 57.577 56.100 0.051 0.000 0.968 108 R CB -0.974 29.361 30.300 0.057 0.000 0.861 108 R HN 0.323 nan 8.270 nan 0.000 0.440 109 I N 0.087 120.667 120.570 0.016 0.000 2.286 109 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 109 I C 2.220 178.323 176.117 -0.022 0.000 1.115 109 I CA 1.271 62.566 61.300 -0.009 0.000 1.392 109 I CB -0.344 37.639 38.000 -0.028 0.000 1.065 109 I HN 0.270 nan 8.210 nan 0.000 0.418 110 A N 0.437 123.238 122.820 -0.031 0.000 1.902 110 A HA -0.233 4.085 4.320 -0.005 0.000 0.217 110 A C 2.194 179.771 177.584 -0.012 0.000 1.181 110 A CA 1.762 53.780 52.037 -0.030 0.000 0.623 110 A CB -0.534 18.448 19.000 -0.030 0.000 0.818 110 A HN 0.437 nan 8.150 nan 0.000 0.443 111 E N -0.204 119.997 120.200 0.001 0.000 2.028 111 E HA -0.111 4.237 4.350 -0.005 0.000 0.191 111 E C 1.906 178.502 176.600 -0.007 0.000 0.988 111 E CA 1.199 57.597 56.400 -0.003 0.000 0.799 111 E CB -0.288 29.410 29.700 -0.003 0.000 0.755 111 E HN 0.602 nan 8.360 nan 0.000 0.447 112 L N 0.969 122.189 121.223 -0.004 0.000 2.201 112 L HA -0.112 4.225 4.340 -0.005 0.000 0.212 112 L C 2.281 179.147 176.870 -0.006 0.000 1.105 112 L CA 1.049 55.887 54.840 -0.004 0.000 0.775 112 L CB -0.259 41.801 42.059 0.002 0.000 0.913 112 L HN 0.155 nan 8.230 nan 0.000 0.440 113 S N -0.849 114.845 115.700 -0.010 0.000 2.605 113 S HA 0.219 4.686 4.470 -0.005 0.000 0.217 113 S C 1.328 175.919 174.600 -0.015 0.000 0.958 113 S CA 0.178 58.371 58.200 -0.012 0.000 0.919 113 S CB 0.276 63.466 63.200 -0.018 0.000 0.780 113 S HN 0.469 nan 8.310 nan 0.000 0.507 114 G N 2.111 110.902 108.800 -0.014 0.000 2.272 114 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.280 114 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.280 114 G C 0.191 175.080 174.900 -0.018 0.000 1.067 114 G CA 0.017 45.108 45.100 -0.015 0.000 0.902 114 G HN 0.921 nan 8.290 nan 0.000 0.500 115 N N -1.496 117.192 118.700 -0.019 0.000 2.758 115 N HA -0.181 4.556 4.740 -0.005 0.000 0.248 115 N C 0.790 176.281 175.510 -0.031 0.000 1.076 115 N CA 1.455 54.492 53.050 -0.022 0.000 0.696 115 N CB -0.336 38.142 38.487 -0.015 0.000 0.979 115 N HN 0.661 nan 8.380 nan 0.000 0.550 116 R N -0.373 120.106 120.500 -0.036 0.000 2.903 116 R HA 0.269 4.607 4.340 -0.005 0.000 0.363 116 R C -1.669 174.597 176.300 -0.056 0.000 1.161 116 R CA -1.069 55.005 56.100 -0.045 0.000 1.109 116 R CB 0.561 30.839 30.300 -0.036 0.000 1.399 116 R HN 0.348 nan 8.270 nan 0.000 0.587 117 P HA -0.154 nan 4.420 nan 0.000 0.217 117 P C 1.394 178.635 177.300 -0.098 0.000 1.150 117 P CA 0.600 63.649 63.100 -0.085 0.000 0.832 117 P CB 0.417 32.052 31.700 -0.109 0.000 0.787 118 L N -0.055 121.094 121.223 -0.124 0.000 2.056 118 L HA -0.073 4.264 4.340 -0.005 0.000 0.207 118 L C 2.293 179.107 176.870 -0.094 0.000 1.078 118 L CA 2.222 56.980 54.840 -0.136 0.000 0.749 118 L CB -1.700 40.246 42.059 -0.188 0.000 0.901 118 L HN -0.084 nan 8.230 nan 0.000 0.433 119 T N -0.718 113.787 114.554 -0.081 0.000 2.674 119 T HA -0.161 4.186 4.350 -0.005 0.000 0.265 119 T C 1.933 176.617 174.700 -0.026 0.000 1.039 119 T CA 2.068 64.127 62.100 -0.068 0.000 1.150 119 T CB -0.512 68.315 68.868 -0.069 0.000 0.864 119 T HN 0.396 nan 8.240 nan 0.000 0.427 120 V N -0.005 119.900 119.914 -0.014 0.000 2.427 120 V HA -0.015 4.102 4.120 -0.005 0.000 0.248 120 V C 2.224 178.325 176.094 0.012 0.000 1.051 120 V CA 1.342 63.657 62.300 0.026 0.000 1.048 120 V CB -0.977 30.853 31.823 0.010 0.000 0.666 120 V HN 0.458 nan 8.190 nan 0.000 0.456 121 I N -0.655 119.899 120.570 -0.026 0.000 2.286 121 I HA -0.127 4.040 4.170 -0.005 0.000 0.245 121 I C 2.850 178.954 176.117 -0.020 0.000 1.104 121 I CA 1.600 62.877 61.300 -0.038 0.000 1.397 121 I CB -0.270 37.693 38.000 -0.062 0.000 1.072 121 I HN 0.236 nan 8.210 nan 0.000 0.417 122 M N -0.381 119.208 119.600 -0.018 0.000 2.117 122 M HA -0.257 4.220 4.480 -0.005 0.000 0.262 122 M C 2.423 178.736 176.300 0.023 0.000 1.065 122 M CA 1.811 57.106 55.300 -0.008 0.000 1.114 122 M CB -1.439 31.092 32.600 -0.115 0.000 1.361 122 M HN 0.399 nan 8.290 nan 0.000 0.408 123 H N -0.495 118.513 119.070 -0.103 0.000 2.321 123 H HA -0.124 4.430 4.556 -0.004 0.000 0.300 123 H C 1.622 176.969 175.328 0.031 0.000 1.087 123 H CA 1.857 57.870 56.048 -0.059 0.000 1.319 123 H CB 0.423 30.150 29.762 -0.059 0.000 1.379 123 H HN 0.265 nan 8.280 nan 0.000 0.501 124 T N 1.094 115.598 114.554 -0.083 0.000 2.720 124 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 124 T C 2.176 176.825 174.700 -0.085 0.000 1.037 124 T CA 1.479 63.495 62.100 -0.141 0.000 1.144 124 T CB -0.183 68.631 68.868 -0.091 0.000 0.864 124 T HN 0.296 nan 8.240 nan 0.000 0.444 125 I N -0.093 120.448 120.570 -0.049 0.000 2.315 125 I HA -0.093 4.074 4.170 -0.005 0.000 0.248 125 I C 1.943 178.104 176.117 0.074 0.000 1.117 125 I CA 1.093 62.318 61.300 -0.124 0.000 1.404 125 I CB -0.277 37.596 38.000 -0.211 0.000 1.071 125 I HN 0.138 nan 8.210 nan 0.000 0.419 126 F N 0.924 120.850 119.950 -0.039 0.000 2.171 126 F HA -0.200 4.325 4.527 -0.004 0.000 0.300 126 F C 2.673 178.485 175.800 0.020 0.000 1.090 126 F CA 1.238 59.261 58.000 0.038 0.000 1.293 126 F CB -0.551 38.510 39.000 0.101 0.000 1.013 126 F HN 0.100 nan 8.300 nan 0.000 0.486 127 Q N -0.226 119.648 119.800 0.124 0.000 2.123 127 Q HA -0.189 4.148 4.340 -0.005 0.000 0.199 127 Q C 2.168 178.177 176.000 0.015 0.000 0.966 127 Q CA 1.338 57.157 55.803 0.027 0.000 0.845 127 Q CB -0.485 28.190 28.738 -0.106 0.000 0.907 127 Q HN 0.393 nan 8.270 nan 0.000 0.439 128 E N 1.269 121.471 120.200 0.002 0.000 2.110 128 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 128 E C 1.392 178.021 176.600 0.048 0.000 0.988 128 E CA 1.193 57.605 56.400 0.020 0.000 0.804 128 E CB 0.081 29.791 29.700 0.016 0.000 0.745 128 E HN 0.150 nan 8.360 nan 0.000 0.458 129 R N -0.046 120.478 120.500 0.040 0.000 2.317 129 R HA 0.057 4.394 4.340 -0.005 0.000 0.208 129 R C -0.002 176.308 176.300 0.017 0.000 0.914 129 R CA 0.620 56.745 56.100 0.042 0.000 1.060 129 R CB 0.171 30.489 30.300 0.030 0.000 1.015 129 R HN 0.100 nan 8.270 nan 0.000 0.498 130 D N 0.238 120.652 120.400 0.023 0.000 2.837 130 D HA -0.183 4.454 4.640 -0.005 0.000 0.230 130 D C 0.450 176.762 176.300 0.021 0.000 1.152 130 D CA 0.456 54.470 54.000 0.023 0.000 0.736 130 D CB -1.026 39.778 40.800 0.007 0.000 1.084 130 D HN 0.259 nan 8.370 nan 0.000 0.429 131 L N -0.718 120.518 121.223 0.022 0.000 2.217 131 L HA -0.081 4.256 4.340 -0.005 0.000 0.211 131 L C 2.375 179.361 176.870 0.193 0.000 1.107 131 L CA 0.526 55.398 54.840 0.053 0.000 0.783 131 L CB -0.197 41.695 42.059 -0.277 0.000 0.919 131 L HN 0.190 nan 8.230 nan 0.000 0.442 132 L N -0.398 120.953 121.223 0.213 0.000 2.056 132 L HA -0.192 4.145 4.340 -0.005 0.000 0.207 132 L C 2.530 179.483 176.870 0.139 0.000 1.078 132 L CA 1.646 56.622 54.840 0.226 0.000 0.749 132 L CB -0.553 41.635 42.059 0.215 0.000 0.901 132 L HN 0.098 nan 8.230 nan 0.000 0.433 133 K N -0.946 119.501 120.400 0.079 0.000 2.062 133 K HA -0.074 4.243 4.320 -0.005 0.000 0.205 133 K C 2.134 178.717 176.600 -0.029 0.000 1.051 133 K CA 1.644 57.948 56.287 0.028 0.000 0.941 133 K CB -0.386 32.121 32.500 0.011 0.000 0.719 133 K HN 0.248 nan 8.250 nan 0.000 0.440 134 T N 0.772 115.269 114.554 -0.096 0.000 2.720 134 T HA -0.114 4.234 4.350 -0.005 0.000 0.268 134 T C 1.087 175.510 174.700 -0.462 0.000 1.037 134 T CA 1.351 63.256 62.100 -0.324 0.000 1.144 134 T CB -0.138 68.447 68.868 -0.470 0.000 0.864 134 T HN 0.083 nan 8.240 nan 0.000 0.444 135 F N 0.881 120.856 119.950 0.041 0.000 2.639 135 F HA 0.396 4.920 4.527 -0.005 0.000 0.302 135 F C 0.730 176.567 175.800 0.062 0.000 1.097 135 F CA -0.690 57.345 58.000 0.059 0.000 1.294 135 F CB -0.258 38.794 39.000 0.087 0.000 1.027 135 F HN -0.077 nan 8.300 nan 0.000 0.550 136 K N 1.160 121.650 120.400 0.150 0.000 3.278 136 K HA -0.214 4.103 4.320 -0.005 0.000 0.270 136 K C -0.425 176.248 176.600 0.122 0.000 0.955 136 K CA 0.356 56.709 56.287 0.110 0.000 0.723 136 K CB -1.916 30.633 32.500 0.082 0.000 1.382 136 K HN 0.352 nan 8.250 nan 0.000 0.461 137 I N 1.549 122.208 120.570 0.148 0.000 2.312 137 I HA 0.156 4.323 4.170 -0.005 0.000 0.291 137 I C -1.849 174.318 176.117 0.083 0.000 1.031 137 I CA -2.416 58.953 61.300 0.115 0.000 1.293 137 I CB 0.573 38.672 38.000 0.165 0.000 1.403 137 I HN -0.102 nan 8.210 nan 0.000 0.484 138 P HA -0.019 nan 4.420 nan 0.000 0.268 138 P C 0.865 178.179 177.300 0.024 0.000 1.204 138 P CA -0.039 63.081 63.100 0.034 0.000 0.768 138 P CB 1.125 32.836 31.700 0.018 0.000 0.842 139 V N 3.344 123.275 119.914 0.028 0.000 2.332 139 V HA -0.248 3.870 4.120 -0.005 0.000 0.248 139 V C 1.780 177.842 176.094 -0.054 0.000 1.055 139 V CA 2.644 64.946 62.300 0.002 0.000 1.038 139 V CB -0.885 30.954 31.823 0.026 0.000 0.651 139 V HN 0.690 nan 8.190 nan 0.000 0.450 140 D N -1.591 118.788 120.400 -0.035 0.000 2.144 140 D HA -0.188 4.449 4.640 -0.005 0.000 0.199 140 D C 1.922 178.199 176.300 -0.039 0.000 0.984 140 D CA 1.910 55.884 54.000 -0.043 0.000 0.834 140 D CB -0.794 39.993 40.800 -0.022 0.000 0.955 140 D HN 0.479 nan 8.370 nan 0.000 0.465 141 T N 1.029 115.567 114.554 -0.027 0.000 2.777 141 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 141 T C 1.919 176.602 174.700 -0.029 0.000 1.040 141 T CA 0.889 62.975 62.100 -0.022 0.000 1.141 141 T CB -0.339 68.512 68.868 -0.028 0.000 0.868 141 T HN 0.065 nan 8.240 nan 0.000 0.444 142 L N 1.229 122.417 121.223 -0.058 0.000 2.017 142 L HA -0.026 4.312 4.340 -0.005 0.000 0.208 142 L C 2.048 178.861 176.870 -0.095 0.000 1.073 142 L CA 1.598 56.382 54.840 -0.093 0.000 0.745 142 L CB -0.686 41.301 42.059 -0.121 0.000 0.894 142 L HN 0.142 nan 8.230 nan 0.000 0.432 143 I N -0.684 119.803 120.570 -0.138 0.000 2.315 143 I HA -0.229 3.938 4.170 -0.005 0.000 0.248 143 I C 2.365 178.432 176.117 -0.083 0.000 1.117 143 I CA 1.518 62.727 61.300 -0.153 0.000 1.404 143 I CB -1.927 35.956 38.000 -0.195 0.000 1.071 143 I HN 0.294 nan 8.210 nan 0.000 0.419 144 T N 0.408 114.935 114.554 -0.045 0.000 2.708 144 T HA -0.240 4.107 4.350 -0.005 0.000 0.266 144 T C 1.890 176.589 174.700 -0.002 0.000 1.037 144 T CA 1.569 63.659 62.100 -0.018 0.000 1.146 144 T CB -0.550 68.320 68.868 0.003 0.000 0.865 144 T HN 0.319 nan 8.240 nan 0.000 0.435 145 Y N 1.699 121.955 120.300 -0.074 0.000 2.145 145 Y HA -0.048 4.499 4.550 -0.005 0.000 0.286 145 Y C 2.017 177.884 175.900 -0.055 0.000 1.145 145 Y CA 1.067 59.129 58.100 -0.062 0.000 1.148 145 Y CB -0.547 37.859 38.460 -0.090 0.000 0.981 145 Y HN 0.111 nan 8.280 nan 0.000 0.507 146 L N -0.716 120.434 121.223 -0.121 0.000 2.046 146 L HA -0.283 4.054 4.340 -0.005 0.000 0.208 146 L C 2.502 179.260 176.870 -0.188 0.000 1.077 146 L CA 1.292 56.022 54.840 -0.182 0.000 0.747 146 L CB -0.533 41.458 42.059 -0.114 0.000 0.896 146 L HN 0.313 nan 8.230 nan 0.000 0.432 147 M N -0.987 118.533 119.600 -0.135 0.000 2.175 147 M HA -0.139 4.338 4.480 -0.005 0.000 0.264 147 M C 2.328 178.579 176.300 -0.083 0.000 1.063 147 M CA 1.728 56.973 55.300 -0.091 0.000 1.119 147 M CB -1.232 31.328 32.600 -0.067 0.000 1.377 147 M HN 0.251 nan 8.290 nan 0.000 0.415 148 T N 1.486 115.968 114.554 -0.120 0.000 2.737 148 T HA -0.111 4.236 4.350 -0.005 0.000 0.265 148 T C 1.847 176.524 174.700 -0.037 0.000 1.038 148 T CA 1.063 63.127 62.100 -0.059 0.000 1.144 148 T CB -0.383 68.429 68.868 -0.094 0.000 0.866 148 T HN 0.233 nan 8.240 nan 0.000 0.434 149 L N 1.512 122.547 121.223 -0.314 0.000 2.012 149 L HA -0.056 4.281 4.340 -0.005 0.000 0.210 149 L C 2.431 179.324 176.870 0.038 0.000 1.073 149 L CA 2.014 56.691 54.840 -0.272 0.000 0.748 149 L CB -0.677 41.072 42.059 -0.518 0.000 0.891 149 L HN 0.264 nan 8.230 nan 0.000 0.431 150 E N -0.837 119.376 120.200 0.022 0.000 2.118 150 E HA -0.256 4.091 4.350 -0.005 0.000 0.195 150 E C 1.656 178.340 176.600 0.140 0.000 0.992 150 E CA 1.458 57.923 56.400 0.108 0.000 0.804 150 E CB -0.074 29.619 29.700 -0.011 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 D N -0.581 119.861 120.400 0.070 0.000 2.263 151 D HA -0.126 4.511 4.640 -0.005 0.000 0.208 151 D C 0.992 177.253 176.300 -0.065 0.000 0.971 151 D CA 0.976 54.973 54.000 -0.005 0.000 0.867 151 D CB -0.151 40.611 40.800 -0.063 0.000 0.929 151 D HN 0.393 nan 8.370 nan 0.000 0.492 152 H N -1.776 117.305 119.070 0.018 0.000 2.539 152 H HA 0.132 4.685 4.556 -0.005 0.000 0.267 152 H C -0.292 175.042 175.328 0.011 0.000 0.982 152 H CA -0.007 56.038 56.048 -0.005 0.000 1.146 152 H CB -0.063 29.651 29.762 -0.079 0.000 1.382 152 H HN 0.113 nan 8.280 nan 0.000 0.577 153 Y N 0.667 121.059 120.300 0.154 0.000 2.310 153 Y HA 0.134 4.681 4.550 -0.005 0.000 0.326 153 Y C 0.586 176.630 175.900 0.240 0.000 1.151 153 Y CA -0.448 57.750 58.100 0.164 0.000 1.195 153 Y CB 0.579 39.069 38.460 0.050 0.000 1.210 153 Y HN 0.243 nan 8.280 nan 0.000 0.483 154 H N 1.957 121.138 119.070 0.186 0.000 2.690 154 H HA 0.241 4.794 4.556 -0.005 0.000 0.314 154 H C 0.322 175.713 175.328 0.106 0.000 1.069 154 H CA -0.093 56.026 56.048 0.118 0.000 1.436 154 H CB 1.407 31.240 29.762 0.120 0.000 1.462 154 H HN 0.945 nan 8.280 nan 0.000 0.511 155 A N 3.086 126.002 122.820 0.160 0.000 2.119 155 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 155 A C 1.450 179.088 177.584 0.090 0.000 1.153 155 A CA 1.103 53.199 52.037 0.098 0.000 0.692 155 A CB -0.080 18.948 19.000 0.046 0.000 0.799 155 A HN 0.797 nan 8.150 nan 0.000 0.458 156 D N -0.856 119.612 120.400 0.114 0.000 2.368 156 D HA 0.145 4.782 4.640 -0.005 0.000 0.218 156 D C -0.164 176.208 176.300 0.120 0.000 1.112 156 D CA -0.066 53.991 54.000 0.096 0.000 0.834 156 D CB -0.276 40.570 40.800 0.076 0.000 0.953 156 D HN 0.073 nan 8.370 nan 0.000 0.505 157 V N 1.333 121.338 119.914 0.152 0.000 2.370 157 V HA 0.483 4.600 4.120 -0.005 0.000 0.279 157 V C 1.404 177.556 176.094 0.097 0.000 1.029 157 V CA -0.290 62.092 62.300 0.137 0.000 0.870 157 V CB 1.106 33.028 31.823 0.165 0.000 0.984 157 V HN 0.216 nan 8.190 nan 0.000 0.451 158 A N 4.034 126.896 122.820 0.070 0.000 1.969 158 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 158 A C 1.729 179.354 177.584 0.068 0.000 1.169 158 A CA 1.697 53.762 52.037 0.046 0.000 0.635 158 A CB -0.243 18.765 19.000 0.014 0.000 0.810 158 A HN 0.912 nan 8.150 nan 0.000 0.445 159 Y N -1.142 119.099 120.300 -0.100 0.000 2.569 159 Y HA 0.214 4.761 4.550 -0.005 0.000 0.278 159 Y C 0.768 176.500 175.900 -0.280 0.000 1.130 159 Y CA 0.403 58.386 58.100 -0.195 0.000 1.280 159 Y CB 0.259 38.440 38.460 -0.465 0.000 1.379 159 Y HN 0.348 nan 8.280 nan 0.000 0.508 160 H N 2.179 121.243 119.070 -0.009 0.000 3.220 160 H HA 0.181 4.734 4.556 -0.005 0.000 0.225 160 H C -0.787 174.564 175.328 0.039 0.000 1.869 160 H CA -0.117 55.853 56.048 -0.130 0.000 1.428 160 H CB -0.881 28.547 29.762 -0.557 0.000 1.792 160 H HN 0.401 nan 8.280 nan 0.000 0.595 161 N N -0.781 117.981 118.700 0.104 0.000 3.091 161 N HA 0.034 4.771 4.740 -0.005 0.000 0.329 161 N C 0.967 176.355 175.510 -0.204 0.000 1.430 161 N CA -0.982 52.147 53.050 0.132 0.000 0.755 161 N CB 0.312 38.853 38.487 0.090 0.000 1.626 161 N HN 0.125 nan 8.380 nan 0.000 0.614 162 N N 0.189 118.720 118.700 -0.282 0.000 2.272 162 N HA -0.142 4.595 4.740 -0.005 0.000 0.185 162 N C 1.176 176.472 175.510 -0.357 0.000 1.014 162 N CA 1.274 53.998 53.050 -0.543 0.000 0.870 162 N CB -0.507 37.832 38.487 -0.246 0.000 0.975 162 N HN 0.682 nan 8.380 nan 0.000 0.433 163 I N 0.387 120.854 120.570 -0.171 0.000 2.252 163 I HA -0.218 3.949 4.170 -0.005 0.000 0.245 163 I C 2.642 178.732 176.117 -0.044 0.000 1.102 163 I CA 1.389 62.630 61.300 -0.098 0.000 1.385 163 I CB -0.595 37.380 38.000 -0.043 0.000 1.064 163 I HN 0.167 nan 8.210 nan 0.000 0.414 164 H N 1.668 120.631 119.070 -0.177 0.000 2.353 164 H HA -0.128 4.426 4.556 -0.005 0.000 0.300 164 H C 2.159 177.287 175.328 -0.335 0.000 1.090 164 H CA 1.765 57.557 56.048 -0.427 0.000 1.327 164 H CB -0.076 29.306 29.762 -0.634 0.000 1.383 164 H HN 0.273 nan 8.280 nan 0.000 0.508 165 A N 1.010 123.512 122.820 -0.530 0.000 1.883 165 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 165 A C 2.678 180.049 177.584 -0.356 0.000 1.186 165 A CA 2.005 53.725 52.037 -0.528 0.000 0.624 165 A CB -1.474 17.017 19.000 -0.847 0.000 0.822 165 A HN 0.647 nan 8.150 nan 0.000 0.444 166 A N -0.168 122.460 122.820 -0.320 0.000 1.902 166 A HA -0.212 4.105 4.320 -0.005 0.000 0.217 166 A C 1.856 179.320 177.584 -0.200 0.000 1.181 166 A CA 2.264 54.172 52.037 -0.216 0.000 0.623 166 A CB -0.689 18.199 19.000 -0.187 0.000 0.818 166 A HN 0.566 nan 8.150 nan 0.000 0.443 167 D N -0.546 119.708 120.400 -0.244 0.000 2.117 167 D HA -0.108 4.529 4.640 -0.005 0.000 0.198 167 D C 1.780 177.907 176.300 -0.289 0.000 0.982 167 D CA 1.543 55.390 54.000 -0.255 0.000 0.828 167 D CB -0.108 40.522 40.800 -0.284 0.000 0.967 167 D HN 0.147 nan 8.370 nan 0.000 0.464 168 V N -0.145 119.559 119.914 -0.350 0.000 2.358 168 V HA -0.177 3.940 4.120 -0.005 0.000 0.246 168 V C 2.655 178.654 176.094 -0.158 0.000 1.047 168 V CA 1.107 63.235 62.300 -0.288 0.000 1.035 168 V CB -0.332 31.275 31.823 -0.360 0.000 0.658 168 V HN 0.137 nan 8.190 nan 0.000 0.452 169 V N -0.125 119.717 119.914 -0.121 0.000 2.255 169 V HA -0.321 3.796 4.120 -0.005 0.000 0.247 169 V C 2.549 178.652 176.094 0.016 0.000 1.051 169 V CA 2.437 64.718 62.300 -0.033 0.000 1.018 169 V CB -0.626 31.181 31.823 -0.028 0.000 0.641 169 V HN 0.569 nan 8.190 nan 0.000 0.445 170 Q N -0.390 119.396 119.800 -0.023 0.000 2.167 170 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 170 Q C 2.368 178.413 176.000 0.075 0.000 0.970 170 Q CA 1.962 57.790 55.803 0.042 0.000 0.855 170 Q CB -0.071 28.650 28.738 -0.027 0.000 0.911 170 Q HN 0.668 nan 8.270 nan 0.000 0.438 171 S N -0.052 115.624 115.700 -0.040 0.000 2.368 171 S HA -0.089 4.378 4.470 -0.005 0.000 0.224 171 S C 1.965 176.680 174.600 0.191 0.000 1.029 171 S CA 1.550 59.750 58.200 -0.001 0.000 0.988 171 S CB -0.342 62.744 63.200 -0.189 0.000 0.838 171 S HN 0.442 nan 8.310 nan 0.000 0.462 172 T N 0.822 115.428 114.554 0.086 0.000 2.746 172 T HA -0.162 4.186 4.350 -0.005 0.000 0.267 172 T C 1.732 176.512 174.700 0.133 0.000 1.039 172 T CA 1.815 63.958 62.100 0.071 0.000 1.142 172 T CB -0.461 68.416 68.868 0.015 0.000 0.866 172 T HN 0.608 nan 8.240 nan 0.000 0.444 173 H N 0.963 120.078 119.070 0.074 0.000 2.352 173 H HA -0.037 4.517 4.556 -0.004 0.000 0.299 173 H C 1.967 177.369 175.328 0.125 0.000 1.097 173 H CA 1.585 57.685 56.048 0.087 0.000 1.311 173 H CB -0.619 29.189 29.762 0.075 0.000 1.377 173 H HN 0.156 nan 8.280 nan 0.000 0.504 174 V N 0.687 120.602 119.914 0.001 0.000 2.358 174 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 174 V C 2.752 178.891 176.094 0.075 0.000 1.047 174 V CA 1.731 64.041 62.300 0.017 0.000 1.035 174 V CB -0.621 31.390 31.823 0.314 0.000 0.658 174 V HN 0.411 nan 8.190 nan 0.000 0.452 175 L N -0.722 120.601 121.223 0.166 0.000 2.131 175 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 175 L C 2.352 179.332 176.870 0.185 0.000 1.092 175 L CA 1.339 56.283 54.840 0.173 0.000 0.759 175 L CB -0.497 41.629 42.059 0.112 0.000 0.903 175 L HN 0.312 nan 8.230 nan 0.000 0.435 176 L N -0.881 120.414 121.223 0.119 0.000 2.201 176 L HA -0.133 4.204 4.340 -0.005 0.000 0.212 176 L C 2.129 179.069 176.870 0.117 0.000 1.105 176 L CA 0.773 55.697 54.840 0.140 0.000 0.775 176 L CB -0.212 41.909 42.059 0.103 0.000 0.913 176 L HN 0.184 nan 8.230 nan 0.000 0.440 177 S N -1.571 114.149 115.700 0.034 0.000 2.631 177 S HA 0.025 4.492 4.470 -0.005 0.000 0.217 177 S C 0.744 175.362 174.600 0.030 0.000 0.958 177 S CA -0.113 58.092 58.200 0.008 0.000 0.920 177 S CB -0.294 62.861 63.200 -0.075 0.000 0.776 177 S HN 0.297 nan 8.310 nan 0.000 0.517 178 T N 4.536 119.132 114.554 0.071 0.000 2.908 178 T HA 0.053 4.400 4.350 -0.005 0.000 0.301 178 T C -1.536 173.178 174.700 0.024 0.000 1.019 178 T CA -0.744 61.390 62.100 0.057 0.000 1.152 178 T CB 0.598 69.535 68.868 0.114 0.000 0.966 178 T HN 0.070 nan 8.240 nan 0.000 0.540 179 P HA -0.139 nan 4.420 nan 0.000 0.216 179 P C 1.357 178.640 177.300 -0.029 0.000 1.150 179 P CA 0.951 64.041 63.100 -0.016 0.000 0.843 179 P CB 0.020 31.704 31.700 -0.027 0.000 0.787 180 A N -1.242 121.552 122.820 -0.044 0.000 2.121 180 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 180 A C 1.769 179.308 177.584 -0.075 0.000 1.154 180 A CA 1.060 53.054 52.037 -0.071 0.000 0.679 180 A CB -1.202 17.733 19.000 -0.109 0.000 0.795 180 A HN 0.194 nan 8.150 nan 0.000 0.458 181 L N -0.470 120.734 121.223 -0.031 0.000 2.818 181 L HA 0.186 4.523 4.340 -0.005 0.000 0.243 181 L C 0.554 177.416 176.870 -0.014 0.000 1.185 181 L CA -0.278 54.550 54.840 -0.021 0.000 0.988 181 L CB 0.059 42.194 42.059 0.125 0.000 1.292 181 L HN 0.385 nan 8.230 nan 0.000 0.519 182 E N 1.751 121.939 120.200 -0.020 0.000 2.406 182 E HA 0.129 4.476 4.350 -0.005 0.000 0.258 182 E C 1.057 177.639 176.600 -0.030 0.000 1.043 182 E CA 0.695 57.089 56.400 -0.010 0.000 0.929 182 E CB 0.462 30.154 29.700 -0.014 0.000 0.969 182 E HN 0.337 nan 8.360 nan 0.000 0.462 183 A N 2.962 125.777 122.820 -0.008 0.000 2.861 183 A HA -0.221 4.096 4.320 -0.005 0.000 0.261 183 A C 1.042 178.584 177.584 -0.070 0.000 1.351 183 A CA 0.996 53.022 52.037 -0.018 0.000 0.904 183 A CB -2.054 16.934 19.000 -0.021 0.000 1.076 183 A HN 0.493 nan 8.150 nan 0.000 0.729 184 V N -1.737 118.089 119.914 -0.147 0.000 2.346 184 V HA 0.093 4.210 4.120 -0.005 0.000 0.244 184 V C 1.203 177.048 176.094 -0.414 0.000 1.037 184 V CA 1.856 63.940 62.300 -0.360 0.000 1.029 184 V CB -0.374 31.084 31.823 -0.608 0.000 0.663 184 V HN 0.535 nan 8.190 nan 0.000 0.454 185 F N 0.861 120.830 119.950 0.032 0.000 2.399 185 F HA 0.468 4.993 4.527 -0.003 0.000 0.334 185 F C 1.015 176.846 175.800 0.052 0.000 1.097 185 F CA -1.004 57.023 58.000 0.045 0.000 1.076 185 F CB 0.737 39.771 39.000 0.056 0.000 1.162 185 F HN -0.005 nan 8.300 nan 0.000 0.495 186 T N -2.005 112.705 114.554 0.260 0.000 2.788 186 T HA 0.099 4.446 4.350 -0.005 0.000 0.287 186 T C 0.816 175.634 174.700 0.198 0.000 1.007 186 T CA -0.704 61.503 62.100 0.179 0.000 1.005 186 T CB 0.732 69.695 68.868 0.158 0.000 1.012 186 T HN 0.504 nan 8.240 nan 0.000 0.530 187 D N -0.103 120.405 120.400 0.180 0.000 2.144 187 D HA -0.075 4.562 4.640 -0.005 0.000 0.199 187 D C 1.883 178.417 176.300 0.389 0.000 0.984 187 D CA 0.719 54.864 54.000 0.242 0.000 0.834 187 D CB -0.240 40.638 40.800 0.129 0.000 0.955 187 D HN 0.394 nan 8.370 nan 0.000 0.465 188 L N 1.178 122.629 121.223 0.379 0.000 2.093 188 L HA -0.108 4.229 4.340 -0.005 0.000 0.208 188 L C 1.977 178.887 176.870 0.067 0.000 1.085 188 L CA 1.619 56.581 54.840 0.205 0.000 0.755 188 L CB -0.237 41.922 42.059 0.168 0.000 0.904 188 L HN -0.087 nan 8.230 nan 0.000 0.435 189 E N -0.565 119.706 120.200 0.118 0.000 2.106 189 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 189 E C 2.256 178.858 176.600 0.003 0.000 0.984 189 E CA 1.436 57.878 56.400 0.070 0.000 0.806 189 E CB -0.139 29.655 29.700 0.157 0.000 0.750 189 E HN 0.527 nan 8.360 nan 0.000 0.458 190 I N 0.673 121.281 120.570 0.062 0.000 2.179 190 I HA -0.255 3.913 4.170 -0.005 0.000 0.242 190 I C 2.386 178.517 176.117 0.023 0.000 1.088 190 I CA 0.552 61.878 61.300 0.044 0.000 1.357 190 I CB -0.109 37.953 38.000 0.103 0.000 1.051 190 I HN 0.152 nan 8.210 nan 0.000 0.409 191 L N 1.111 122.338 121.223 0.007 0.000 2.046 191 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 191 L C 2.531 179.427 176.870 0.044 0.000 1.077 191 L CA 2.172 56.981 54.840 -0.052 0.000 0.747 191 L CB -0.786 41.114 42.059 -0.265 0.000 0.896 191 L HN 0.196 nan 8.230 nan 0.000 0.432 192 A N -0.542 122.279 122.820 0.002 0.000 1.902 192 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 192 A C 2.448 180.097 177.584 0.109 0.000 1.181 192 A CA 1.845 53.916 52.037 0.057 0.000 0.623 192 A CB -1.186 17.823 19.000 0.015 0.000 0.818 192 A HN 0.576 nan 8.150 nan 0.000 0.443 193 A N -0.274 122.565 122.820 0.033 0.000 1.898 193 A HA -0.036 4.281 4.320 -0.005 0.000 0.216 193 A C 2.125 179.746 177.584 0.063 0.000 1.181 193 A CA 1.498 53.538 52.037 0.004 0.000 0.620 193 A CB -0.539 18.409 19.000 -0.086 0.000 0.819 193 A HN 0.496 nan 8.150 nan 0.000 0.442 194 I N -2.138 118.502 120.570 0.116 0.000 2.286 194 I HA -0.165 4.002 4.170 -0.005 0.000 0.245 194 I C 2.322 178.586 176.117 0.245 0.000 1.104 194 I CA 1.291 62.696 61.300 0.175 0.000 1.397 194 I CB -0.304 37.818 38.000 0.204 0.000 1.072 194 I HN 0.424 nan 8.210 nan 0.000 0.417 195 F N 1.913 121.964 119.950 0.168 0.000 2.134 195 F HA -0.223 4.301 4.527 -0.005 0.000 0.299 195 F C 2.481 178.342 175.800 0.102 0.000 1.097 195 F CA 1.411 59.520 58.000 0.183 0.000 1.264 195 F CB -0.369 38.772 39.000 0.234 0.000 1.001 195 F HN 0.001 nan 8.300 nan 0.000 0.479 196 A N -0.497 122.392 122.820 0.113 0.000 1.908 196 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 196 A C 2.370 179.947 177.584 -0.011 0.000 1.181 196 A CA 2.156 54.198 52.037 0.008 0.000 0.627 196 A CB -1.323 17.723 19.000 0.078 0.000 0.818 196 A HN 0.441 nan 8.150 nan 0.000 0.445 197 S N -0.218 115.488 115.700 0.010 0.000 2.368 197 S HA -0.059 4.408 4.470 -0.005 0.000 0.225 197 S C 2.283 176.936 174.600 0.088 0.000 1.030 197 S CA 1.220 59.433 58.200 0.021 0.000 0.999 197 S CB -0.464 62.724 63.200 -0.019 0.000 0.844 197 S HN 0.814 nan 8.310 nan 0.000 0.459 198 A N 1.738 124.546 122.820 -0.020 0.000 1.898 198 A HA -0.016 4.301 4.320 -0.005 0.000 0.216 198 A C 2.075 179.625 177.584 -0.057 0.000 1.181 198 A CA 1.454 53.454 52.037 -0.062 0.000 0.620 198 A CB -0.681 18.276 19.000 -0.071 0.000 0.819 198 A HN 0.686 nan 8.150 nan 0.000 0.442 199 I N -2.984 117.467 120.570 -0.198 0.000 3.793 199 I HA 0.031 4.198 4.170 -0.005 0.000 0.315 199 I C 1.959 178.005 176.117 -0.119 0.000 1.275 199 I CA 0.801 61.980 61.300 -0.202 0.000 1.214 199 I CB -0.578 37.146 38.000 -0.459 0.000 1.018 199 I HN 0.510 nan 8.210 nan 0.000 0.439 200 H N 0.669 119.692 119.070 -0.079 0.000 2.489 200 H HA -0.121 4.433 4.556 -0.004 0.000 0.295 200 H C 0.144 175.356 175.328 -0.193 0.000 1.082 200 H CA 1.512 57.528 56.048 -0.053 0.000 1.295 200 H CB -0.122 29.630 29.762 -0.016 0.000 1.380 200 H HN 0.400 nan 8.280 nan 0.000 0.548 201 D N 1.110 121.013 120.400 -0.828 0.000 2.563 201 D HA 0.125 4.762 4.640 -0.005 0.000 0.237 201 D C -0.125 175.680 176.300 -0.826 0.000 1.282 201 D CA -0.277 53.099 54.000 -1.040 0.000 0.816 201 D CB 0.845 41.425 40.800 -0.366 0.000 1.066 201 D HN 0.111 nan 8.370 nan 0.000 0.501 202 V N 1.407 120.840 119.914 -0.802 0.000 2.673 202 V HA -0.014 4.104 4.120 -0.005 0.000 0.303 202 V C 0.676 176.555 176.094 -0.357 0.000 1.046 202 V CA 0.748 62.402 62.300 -1.075 0.000 1.126 202 V CB 0.800 32.176 31.823 -0.744 0.000 0.934 202 V HN 0.354 nan 8.190 nan 0.000 0.487 203 D N 3.021 123.236 120.400 -0.308 0.000 2.945 203 D HA -0.216 4.421 4.640 -0.005 0.000 0.225 203 D C 0.114 176.420 176.300 0.009 0.000 1.158 203 D CA 1.204 55.240 54.000 0.060 0.000 0.805 203 D CB -1.502 39.434 40.800 0.226 0.000 1.098 203 D HN 0.867 nan 8.370 nan 0.000 0.426 204 H N 0.075 119.040 119.070 -0.174 0.000 2.929 204 H HA 0.158 4.711 4.556 -0.005 0.000 0.317 204 H C -1.500 173.610 175.328 -0.363 0.000 1.031 204 H CA -0.469 55.540 56.048 -0.064 0.000 1.466 204 H CB 1.292 31.046 29.762 -0.013 0.000 1.482 204 H HN 0.128 nan 8.280 nan 0.000 0.561 205 P HA 0.081 nan 4.420 nan 0.000 0.249 205 P C 0.640 178.028 177.300 0.147 0.000 1.229 205 P CA 1.114 64.215 63.100 0.000 0.000 0.788 205 P CB 0.533 32.252 31.700 0.031 0.000 1.072 206 G N -0.241 108.787 108.800 0.381 0.000 2.141 206 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.242 206 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.242 206 G C 0.021 175.023 174.900 0.170 0.000 0.982 206 G CA 0.080 45.341 45.100 0.267 0.000 0.662 206 G HN 0.557 nan 8.290 nan 0.000 0.527 207 V N -1.938 118.055 119.914 0.131 0.000 3.040 207 V HA 0.957 5.075 4.120 -0.005 0.000 0.312 207 V C 0.538 176.681 176.094 0.081 0.000 1.115 207 V CA -0.150 62.124 62.300 -0.042 0.000 0.998 207 V CB 1.578 33.166 31.823 -0.391 0.000 1.042 207 V HN 1.404 nan 8.190 nan 0.000 0.433 208 S N 1.616 117.366 115.700 0.084 0.000 2.624 208 S HA 0.290 4.757 4.470 -0.005 0.000 0.263 208 S C 0.778 175.441 174.600 0.104 0.000 1.287 208 S CA -0.154 58.108 58.200 0.102 0.000 0.990 208 S CB 0.638 63.879 63.200 0.068 0.000 0.950 208 S HN 0.804 nan 8.310 nan 0.000 0.561 209 N N 0.851 119.587 118.700 0.060 0.000 2.104 209 N HA -0.158 4.579 4.740 -0.005 0.000 0.190 209 N C 1.729 177.276 175.510 0.061 0.000 1.024 209 N CA 1.621 54.695 53.050 0.040 0.000 0.853 209 N CB -0.766 37.736 38.487 0.024 0.000 1.008 209 N HN 0.770 nan 8.380 nan 0.000 0.424 210 Q N 0.067 119.908 119.800 0.067 0.000 2.124 210 Q HA -0.039 4.299 4.340 -0.005 0.000 0.202 210 Q C 1.838 177.885 176.000 0.077 0.000 0.977 210 Q CA 1.103 56.938 55.803 0.055 0.000 0.850 210 Q CB -0.532 28.230 28.738 0.040 0.000 0.901 210 Q HN 0.411 nan 8.270 nan 0.000 0.429 211 F N -0.267 119.674 119.950 -0.015 0.000 2.134 211 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 211 F C 1.514 177.309 175.800 -0.009 0.000 1.097 211 F CA 1.266 59.261 58.000 -0.009 0.000 1.264 211 F CB -0.106 38.895 39.000 0.002 0.000 1.001 211 F HN 0.089 nan 8.300 nan 0.000 0.479 212 L N -0.131 121.195 121.223 0.172 0.000 2.083 212 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 212 L C 2.386 179.230 176.870 -0.043 0.000 1.083 212 L CA 1.280 56.156 54.840 0.060 0.000 0.752 212 L CB -0.613 41.490 42.059 0.073 0.000 0.899 212 L HN 0.216 nan 8.230 nan 0.000 0.433 213 I N -0.313 120.238 120.570 -0.032 0.000 2.233 213 I HA -0.229 3.938 4.170 -0.005 0.000 0.243 213 I C 2.060 178.125 176.117 -0.088 0.000 1.093 213 I CA 0.934 62.209 61.300 -0.043 0.000 1.380 213 I CB -0.330 37.660 38.000 -0.017 0.000 1.067 213 I HN 0.289 nan 8.210 nan 0.000 0.413 214 N N 0.361 118.984 118.700 -0.127 0.000 2.309 214 N HA -0.119 4.618 4.740 -0.005 0.000 0.182 214 N C 1.638 177.014 175.510 -0.223 0.000 1.018 214 N CA 1.793 54.747 53.050 -0.159 0.000 0.876 214 N CB -0.481 37.907 38.487 -0.166 0.000 0.972 214 N HN 0.443 nan 8.380 nan 0.000 0.434 215 T N -2.058 112.302 114.554 -0.323 0.000 3.163 215 T HA 0.121 4.468 4.350 -0.005 0.000 0.252 215 T C 0.143 174.742 174.700 -0.169 0.000 1.056 215 T CA -0.473 61.439 62.100 -0.313 0.000 0.947 215 T CB -0.212 68.342 68.868 -0.524 0.000 1.016 215 T HN 0.028 nan 8.240 nan 0.000 0.554 216 N N 2.250 120.875 118.700 -0.124 0.000 2.725 216 N HA -0.161 4.576 4.740 -0.005 0.000 0.251 216 N C 0.072 175.544 175.510 -0.063 0.000 1.031 216 N CA 1.077 54.081 53.050 -0.077 0.000 0.720 216 N CB -1.872 36.577 38.487 -0.064 0.000 0.930 216 N HN 0.905 nan 8.380 nan 0.000 0.543 217 S N -1.186 114.477 115.700 -0.062 0.000 2.584 217 S HA 0.198 4.666 4.470 -0.005 0.000 0.270 217 S C 1.328 175.907 174.600 -0.035 0.000 1.346 217 S CA -0.319 57.859 58.200 -0.037 0.000 1.018 217 S CB 1.979 65.169 63.200 -0.016 0.000 0.899 217 S HN 0.297 nan 8.310 nan 0.000 0.542 218 E N 0.939 121.118 120.200 -0.035 0.000 2.153 218 E HA -0.058 4.289 4.350 -0.005 0.000 0.194 218 E C 1.606 178.167 176.600 -0.066 0.000 0.988 218 E CA 1.186 57.556 56.400 -0.049 0.000 0.811 218 E CB -0.438 29.235 29.700 -0.045 0.000 0.746 218 E HN 0.753 nan 8.360 nan 0.000 0.466 219 L N -0.445 120.745 121.223 -0.055 0.000 2.056 219 L HA -0.131 4.206 4.340 -0.005 0.000 0.207 219 L C 2.394 179.285 176.870 0.036 0.000 1.078 219 L CA 1.198 56.020 54.840 -0.029 0.000 0.749 219 L CB -0.452 41.573 42.059 -0.056 0.000 0.901 219 L HN 0.227 nan 8.230 nan 0.000 0.433 220 A N -0.520 122.309 122.820 0.016 0.000 1.969 220 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 220 A C 2.139 179.727 177.584 0.006 0.000 1.169 220 A CA 1.260 53.316 52.037 0.030 0.000 0.635 220 A CB -0.523 18.480 19.000 0.005 0.000 0.810 220 A HN 0.324 nan 8.150 nan 0.000 0.445 221 L N -0.720 120.484 121.223 -0.032 0.000 2.056 221 L HA -0.081 4.257 4.340 -0.005 0.000 0.207 221 L C 2.469 179.284 176.870 -0.091 0.000 1.078 221 L CA 2.404 57.214 54.840 -0.051 0.000 0.749 221 L CB -0.449 41.577 42.059 -0.055 0.000 0.901 221 L HN 0.537 nan 8.230 nan 0.000 0.433 222 M N -1.902 117.598 119.600 -0.167 0.000 2.117 222 M HA -0.245 4.232 4.480 -0.005 0.000 0.262 222 M C 1.085 177.135 176.300 -0.416 0.000 1.065 222 M CA 1.832 56.920 55.300 -0.354 0.000 1.114 222 M CB -0.101 32.159 32.600 -0.566 0.000 1.361 222 M HN 0.267 nan 8.290 nan 0.000 0.408 223 Y N 0.831 121.124 120.300 -0.013 0.000 2.524 223 Y HA 0.259 4.806 4.550 -0.004 0.000 0.266 223 Y C 0.374 176.269 175.900 -0.008 0.000 1.180 223 Y CA -0.555 57.540 58.100 -0.007 0.000 1.244 223 Y CB -0.428 38.026 38.460 -0.010 0.000 1.125 223 Y HN 0.367 nan 8.280 nan 0.000 0.524 224 N N 1.381 120.128 118.700 0.079 0.000 2.727 224 N HA -0.249 4.488 4.740 -0.005 0.000 0.249 224 N C -0.547 174.997 175.510 0.056 0.000 1.048 224 N CA 1.382 54.462 53.050 0.051 0.000 0.714 224 N CB -1.033 37.481 38.487 0.045 0.000 0.959 224 N HN 0.487 nan 8.380 nan 0.000 0.544 225 D N -2.743 117.693 120.400 0.060 0.000 3.006 225 D HA -0.174 4.463 4.640 -0.005 0.000 0.208 225 D C -0.033 176.292 176.300 0.042 0.000 1.116 225 D CA 1.849 55.875 54.000 0.043 0.000 0.998 225 D CB -1.552 39.261 40.800 0.022 0.000 1.124 225 D HN 0.751 nan 8.370 nan 0.000 0.413 226 S N -1.345 114.389 115.700 0.056 0.000 2.449 226 S HA 0.563 5.030 4.470 -0.005 0.000 0.310 226 S C 0.437 175.042 174.600 0.008 0.000 1.096 226 S CA 0.028 58.248 58.200 0.034 0.000 1.095 226 S CB 2.371 65.592 63.200 0.035 0.000 1.007 226 S HN 0.214 nan 8.310 nan 0.000 0.474 227 S N 1.580 117.273 115.700 -0.011 0.000 3.477 227 S HA -0.137 4.330 4.470 -0.005 0.000 0.371 227 S C 1.177 175.699 174.600 -0.130 0.000 0.965 227 S CA 0.555 58.725 58.200 -0.049 0.000 1.239 227 S CB -2.012 61.160 63.200 -0.047 0.000 0.918 227 S HN 0.775 nan 8.310 nan 0.000 0.498 228 V N 0.546 120.410 119.914 -0.084 0.000 2.233 228 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 228 V C 2.259 178.210 176.094 -0.239 0.000 1.050 228 V CA 2.484 64.729 62.300 -0.091 0.000 1.010 228 V CB -0.481 31.351 31.823 0.015 0.000 0.637 228 V HN 0.679 nan 8.190 nan 0.000 0.444 229 L N -0.498 120.582 121.223 -0.239 0.000 2.046 229 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 229 L C 2.610 179.070 176.870 -0.684 0.000 1.077 229 L CA 1.567 56.133 54.840 -0.458 0.000 0.747 229 L CB -0.578 41.260 42.059 -0.369 0.000 0.896 229 L HN 0.322 nan 8.230 nan 0.000 0.432 230 E N -0.150 119.865 120.200 -0.308 0.000 2.106 230 E HA -0.163 4.184 4.350 -0.005 0.000 0.192 230 E C 1.993 178.485 176.600 -0.181 0.000 0.984 230 E CA 0.805 57.142 56.400 -0.105 0.000 0.806 230 E CB -0.216 29.503 29.700 0.032 0.000 0.750 230 E HN 0.345 nan 8.360 nan 0.000 0.458 231 N N -0.014 118.469 118.700 -0.360 0.000 2.120 231 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 231 N C 1.800 177.059 175.510 -0.420 0.000 1.024 231 N CA 1.259 54.009 53.050 -0.500 0.000 0.852 231 N CB -0.253 37.572 38.487 -1.104 0.000 1.003 231 N HN 0.269 nan 8.380 nan 0.000 0.424 232 H N 0.809 119.542 119.070 -0.561 0.000 2.357 232 H HA -0.050 4.503 4.556 -0.005 0.000 0.301 232 H C 1.830 177.092 175.328 -0.110 0.000 1.082 232 H CA 1.736 57.656 56.048 -0.213 0.000 1.342 232 H CB -0.111 29.545 29.762 -0.176 0.000 1.389 232 H HN 0.289 nan 8.280 nan 0.000 0.511 233 H N -0.025 118.957 119.070 -0.146 0.000 2.352 233 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 233 H C 2.621 177.860 175.328 -0.147 0.000 1.097 233 H CA 1.493 57.428 56.048 -0.187 0.000 1.311 233 H CB -0.589 29.118 29.762 -0.092 0.000 1.377 233 H HN 0.354 nan 8.280 nan 0.000 0.504 234 L N 0.154 121.417 121.223 0.067 0.000 2.017 234 L HA -0.150 4.188 4.340 -0.005 0.000 0.208 234 L C 2.890 179.894 176.870 0.224 0.000 1.073 234 L CA 1.084 56.016 54.840 0.153 0.000 0.745 234 L CB -0.531 41.663 42.059 0.226 0.000 0.894 234 L HN 0.228 nan 8.230 nan 0.000 0.432 235 A N -0.510 122.388 122.820 0.130 0.000 1.908 235 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 235 A C 2.315 179.951 177.584 0.086 0.000 1.181 235 A CA 2.031 54.162 52.037 0.156 0.000 0.627 235 A CB -0.882 18.217 19.000 0.165 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N -0.191 119.670 119.914 -0.088 0.000 2.307 236 V HA -0.143 3.974 4.120 -0.005 0.000 0.245 236 V C 2.845 178.894 176.094 -0.075 0.000 1.045 236 V CA 1.887 64.102 62.300 -0.142 0.000 1.024 236 V CB -1.498 30.146 31.823 -0.299 0.000 0.651 236 V HN 0.612 nan 8.190 nan 0.000 0.449 237 G N -0.691 108.063 108.800 -0.077 0.000 2.440 237 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.218 237 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.218 237 G C 1.460 176.413 174.900 0.087 0.000 1.154 237 G CA 0.944 45.998 45.100 -0.077 0.000 0.767 237 G HN 0.458 nan 8.290 nan 0.000 0.552 238 F N 0.724 120.803 119.950 0.214 0.000 2.234 238 F HA 0.208 4.732 4.527 -0.005 0.000 0.296 238 F C 2.662 178.557 175.800 0.159 0.000 1.089 238 F CA 1.022 59.161 58.000 0.232 0.000 1.343 238 F CB -0.077 39.023 39.000 0.167 0.000 1.040 238 F HN 0.015 nan 8.300 nan 0.000 0.498 239 K N 0.251 120.813 120.400 0.270 0.000 2.147 239 K HA -0.125 4.192 4.320 -0.005 0.000 0.205 239 K C 1.931 178.610 176.600 0.131 0.000 1.049 239 K CA 1.053 57.436 56.287 0.160 0.000 0.936 239 K CB -0.380 32.175 32.500 0.091 0.000 0.722 239 K HN 0.279 nan 8.250 nan 0.000 0.446 240 L N 0.859 122.158 121.223 0.127 0.000 2.362 240 L HA -0.139 4.198 4.340 -0.005 0.000 0.219 240 L C 1.933 178.977 176.870 0.289 0.000 1.134 240 L CA 0.582 55.496 54.840 0.123 0.000 0.807 240 L CB -0.301 41.750 42.059 -0.013 0.000 0.927 240 L HN 0.188 nan 8.230 nan 0.000 0.447 241 L N -0.704 120.705 121.223 0.310 0.000 2.265 241 L HA -0.201 4.136 4.340 -0.005 0.000 0.215 241 L C 2.362 179.303 176.870 0.119 0.000 1.117 241 L CA 1.015 55.952 54.840 0.162 0.000 0.782 241 L CB -0.384 41.734 42.059 0.099 0.000 0.914 241 L HN 0.379 nan 8.230 nan 0.000 0.441 242 Q N -0.549 119.325 119.800 0.123 0.000 2.432 242 Q HA 0.002 4.339 4.340 -0.005 0.000 0.205 242 Q C 0.281 176.325 176.000 0.074 0.000 0.945 242 Q CA 0.137 55.992 55.803 0.087 0.000 0.924 242 Q CB 0.213 29.000 28.738 0.081 0.000 1.016 242 Q HN 0.434 nan 8.270 nan 0.000 0.503 243 E N 1.610 121.861 120.200 0.085 0.000 2.409 243 E HA -0.014 4.334 4.350 -0.005 0.000 0.257 243 E C -0.150 176.486 176.600 0.060 0.000 1.150 243 E CA -0.046 56.395 56.400 0.069 0.000 0.942 243 E CB 0.432 30.174 29.700 0.070 0.000 0.979 243 E HN 0.027 nan 8.360 nan 0.000 0.447 244 E N 1.642 121.870 120.200 0.046 0.000 2.585 244 E HA -0.159 4.188 4.350 -0.005 0.000 0.252 244 E C -0.033 176.588 176.600 0.035 0.000 0.981 244 E CA 0.306 56.727 56.400 0.035 0.000 0.943 244 E CB -0.252 29.464 29.700 0.028 0.000 0.923 244 E HN 0.494 nan 8.360 nan 0.000 0.486 245 N N 2.782 121.499 118.700 0.028 0.000 2.727 245 N HA -0.231 4.506 4.740 -0.005 0.000 0.249 245 N C -0.729 174.801 175.510 0.032 0.000 1.048 245 N CA 1.089 54.152 53.050 0.022 0.000 0.714 245 N CB -1.427 37.068 38.487 0.014 0.000 0.959 245 N HN 0.482 nan 8.380 nan 0.000 0.544 246 C N -1.212 118.118 119.300 0.049 0.000 3.392 246 C HA 0.254 4.711 4.460 -0.005 0.000 0.301 246 C C 0.607 175.587 174.990 -0.017 0.000 1.354 246 C CA -0.557 58.520 59.018 0.099 0.000 1.732 246 C CB -0.412 27.452 27.740 0.207 0.000 2.269 246 C HN 0.528 nan 8.230 nan 0.000 0.673 247 D N 2.162 122.531 120.400 -0.051 0.000 2.455 247 D HA 0.115 4.752 4.640 -0.005 0.000 0.234 247 D C 1.324 177.491 176.300 -0.222 0.000 1.224 247 D CA -0.126 53.799 54.000 -0.125 0.000 0.999 247 D CB -0.072 40.711 40.800 -0.028 0.000 1.072 247 D HN 0.606 nan 8.370 nan 0.000 0.514 248 I N -0.882 119.394 120.570 -0.490 0.000 2.916 248 I HA -0.041 4.126 4.170 -0.005 0.000 0.267 248 I C 0.439 176.245 176.117 -0.518 0.000 1.263 248 I CA 0.662 61.636 61.300 -0.544 0.000 1.471 248 I CB -0.296 37.261 38.000 -0.740 0.000 1.089 248 I HN 0.019 nan 8.210 nan 0.000 0.468 249 F N 2.159 122.016 119.950 -0.154 0.000 2.639 249 F HA 0.189 4.713 4.527 -0.005 0.000 0.300 249 F C 2.317 178.082 175.800 -0.059 0.000 1.109 249 F CA -0.509 57.411 58.000 -0.134 0.000 1.335 249 F CB -0.683 38.194 39.000 -0.205 0.000 1.014 249 F HN 0.224 nan 8.300 nan 0.000 0.537 250 Q N -0.069 119.773 119.800 0.070 0.000 2.234 250 Q HA -0.194 4.143 4.340 -0.005 0.000 0.206 250 Q C 0.698 176.742 176.000 0.073 0.000 0.980 250 Q CA 1.747 57.586 55.803 0.059 0.000 0.869 250 Q CB -0.380 28.374 28.738 0.026 0.000 0.912 250 Q HN 0.235 nan 8.270 nan 0.000 0.436 251 N N -0.007 118.750 118.700 0.095 0.000 2.235 251 N HA 0.176 4.914 4.740 -0.005 0.000 0.209 251 N C -0.678 174.910 175.510 0.129 0.000 1.122 251 N CA -0.020 53.089 53.050 0.099 0.000 0.845 251 N CB 0.407 38.952 38.487 0.097 0.000 1.004 251 N HN 0.131 nan 8.380 nan 0.000 0.499 252 L N 0.981 122.289 121.223 0.143 0.000 2.418 252 L HA 0.176 4.513 4.340 -0.005 0.000 0.265 252 L C 1.383 178.300 176.870 0.078 0.000 1.143 252 L CA -0.110 54.812 54.840 0.138 0.000 0.809 252 L CB 0.623 42.736 42.059 0.090 0.000 1.124 252 L HN 0.090 nan 8.230 nan 0.000 0.456 253 T N -1.385 113.208 114.554 0.066 0.000 2.766 253 T HA 0.163 4.510 4.350 -0.005 0.000 0.295 253 T C 1.113 175.820 174.700 0.012 0.000 1.024 253 T CA -0.478 61.643 62.100 0.036 0.000 1.018 253 T CB 0.468 69.355 68.868 0.033 0.000 1.002 253 T HN 0.538 nan 8.240 nan 0.000 0.532 254 K N 0.317 120.718 120.400 0.002 0.000 2.063 254 K HA -0.150 4.167 4.320 -0.005 0.000 0.208 254 K C 2.366 178.948 176.600 -0.029 0.000 1.048 254 K CA 1.621 57.899 56.287 -0.015 0.000 0.928 254 K CB -0.202 32.290 32.500 -0.013 0.000 0.713 254 K HN 0.692 nan 8.250 nan 0.000 0.442 255 K N 1.512 121.899 120.400 -0.021 0.000 2.057 255 K HA -0.204 4.113 4.320 -0.005 0.000 0.207 255 K C 2.100 178.678 176.600 -0.037 0.000 1.049 255 K CA 1.487 57.757 56.287 -0.028 0.000 0.931 255 K CB 0.080 32.571 32.500 -0.015 0.000 0.714 255 K HN 0.149 nan 8.250 nan 0.000 0.440 256 Q N -0.016 119.771 119.800 -0.022 0.000 2.084 256 Q HA -0.131 4.207 4.340 -0.005 0.000 0.202 256 Q C 2.220 178.151 176.000 -0.115 0.000 0.978 256 Q CA 1.526 57.309 55.803 -0.033 0.000 0.844 256 Q CB 0.026 28.780 28.738 0.027 0.000 0.898 256 Q HN 0.292 nan 8.270 nan 0.000 0.426 257 R N 0.349 120.779 120.500 -0.115 0.000 2.081 257 R HA -0.150 4.188 4.340 -0.005 0.000 0.235 257 R C 2.301 178.498 176.300 -0.171 0.000 1.131 257 R CA 1.429 57.423 56.100 -0.177 0.000 0.960 257 R CB -0.092 30.144 30.300 -0.105 0.000 0.856 257 R HN 0.314 nan 8.270 nan 0.000 0.436 258 Q N -0.320 119.408 119.800 -0.120 0.000 2.084 258 Q HA -0.149 4.189 4.340 -0.005 0.000 0.202 258 Q C 2.254 178.182 176.000 -0.119 0.000 0.978 258 Q CA 1.747 57.480 55.803 -0.117 0.000 0.844 258 Q CB -0.123 28.560 28.738 -0.091 0.000 0.898 258 Q HN 0.209 nan 8.270 nan 0.000 0.426 259 S N 0.631 116.267 115.700 -0.107 0.000 2.355 259 S HA -0.129 4.339 4.470 -0.005 0.000 0.222 259 S C 1.878 176.433 174.600 -0.076 0.000 1.031 259 S CA 0.879 59.025 58.200 -0.090 0.000 0.993 259 S CB -0.205 62.959 63.200 -0.060 0.000 0.859 259 S HN 0.401 nan 8.310 nan 0.000 0.453 260 L N 1.470 122.610 121.223 -0.137 0.000 2.046 260 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 260 L C 2.635 179.455 176.870 -0.082 0.000 1.077 260 L CA 1.910 56.643 54.840 -0.178 0.000 0.747 260 L CB -0.458 41.338 42.059 -0.438 0.000 0.896 260 L HN 0.308 nan 8.230 nan 0.000 0.432 261 R N 0.052 120.488 120.500 -0.107 0.000 2.083 261 R HA -0.261 4.076 4.340 -0.005 0.000 0.237 261 R C 2.463 178.770 176.300 0.011 0.000 1.137 261 R CA 2.144 58.213 56.100 -0.050 0.000 0.951 261 R CB -0.286 29.846 30.300 -0.278 0.000 0.851 261 R HN 0.360 nan 8.270 nan 0.000 0.434 262 K N 0.097 120.481 120.400 -0.028 0.000 2.026 262 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 262 K C 2.141 178.809 176.600 0.114 0.000 1.048 262 K CA 1.898 58.193 56.287 0.012 0.000 0.929 262 K CB -0.056 32.415 32.500 -0.048 0.000 0.713 262 K HN 0.215 nan 8.250 nan 0.000 0.439 263 M N 0.257 119.939 119.600 0.136 0.000 2.117 263 M HA -0.163 4.314 4.480 -0.005 0.000 0.262 263 M C 2.151 178.546 176.300 0.158 0.000 1.065 263 M CA 1.270 56.682 55.300 0.187 0.000 1.114 263 M CB -0.100 32.595 32.600 0.159 0.000 1.361 263 M HN 0.016 nan 8.290 nan 0.000 0.408 264 V N 0.710 120.741 119.914 0.195 0.000 2.343 264 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 264 V C 2.186 178.431 176.094 0.251 0.000 1.051 264 V CA 1.704 64.159 62.300 0.258 0.000 1.036 264 V CB -0.528 31.555 31.823 0.432 0.000 0.654 264 V HN 0.413 nan 8.190 nan 0.000 0.451 265 I N 0.074 120.801 120.570 0.263 0.000 2.179 265 I HA -0.234 3.934 4.170 -0.005 0.000 0.242 265 I C 2.289 178.486 176.117 0.133 0.000 1.088 265 I CA 1.645 63.066 61.300 0.201 0.000 1.357 265 I CB -0.506 37.575 38.000 0.135 0.000 1.051 265 I HN 0.299 nan 8.210 nan 0.000 0.409 266 D N 0.863 121.338 120.400 0.125 0.000 2.149 266 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 266 D C 2.213 178.552 176.300 0.065 0.000 0.990 266 D CA 1.406 55.464 54.000 0.097 0.000 0.839 266 D CB -0.160 40.717 40.800 0.128 0.000 0.948 266 D HN 0.355 nan 8.370 nan 0.000 0.460 267 I N 0.080 120.693 120.570 0.070 0.000 2.233 267 I HA -0.192 3.976 4.170 -0.005 0.000 0.243 267 I C 2.363 178.509 176.117 0.049 0.000 1.093 267 I CA 0.529 61.852 61.300 0.039 0.000 1.380 267 I CB -0.067 37.951 38.000 0.031 0.000 1.067 267 I HN -0.125 nan 8.210 nan 0.000 0.413 268 V N 1.019 120.986 119.914 0.088 0.000 2.427 268 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 268 V C 2.357 178.511 176.094 0.100 0.000 1.051 268 V CA 1.476 63.843 62.300 0.112 0.000 1.048 268 V CB -0.504 31.406 31.823 0.145 0.000 0.666 268 V HN 0.368 nan 8.190 nan 0.000 0.456 269 L N 0.331 121.599 121.223 0.075 0.000 2.131 269 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 269 L C 2.563 179.449 176.870 0.027 0.000 1.092 269 L CA 1.391 56.259 54.840 0.046 0.000 0.759 269 L CB -0.672 41.408 42.059 0.035 0.000 0.903 269 L HN 0.378 nan 8.230 nan 0.000 0.435 270 A N -0.270 122.558 122.820 0.013 0.000 2.168 270 A HA -0.124 4.193 4.320 -0.005 0.000 0.215 270 A C 2.245 179.788 177.584 -0.068 0.000 1.152 270 A CA 1.527 53.541 52.037 -0.040 0.000 0.716 270 A CB -0.697 18.273 19.000 -0.050 0.000 0.794 270 A HN 0.516 nan 8.150 nan 0.000 0.465 271 T N -2.382 112.186 114.554 0.024 0.000 3.113 271 T HA -0.006 4.341 4.350 -0.005 0.000 0.256 271 T C 0.570 175.346 174.700 0.126 0.000 1.131 271 T CA 0.396 62.554 62.100 0.097 0.000 1.074 271 T CB -0.421 68.545 68.868 0.163 0.000 0.944 271 T HN 0.328 nan 8.240 nan 0.000 0.516 272 D N 1.295 121.743 120.400 0.079 0.000 2.434 272 D HA 0.021 4.658 4.640 -0.005 0.000 0.252 272 D C 1.163 177.509 176.300 0.076 0.000 1.185 272 D CA -0.285 53.765 54.000 0.084 0.000 0.886 272 D CB 0.674 41.502 40.800 0.046 0.000 1.148 272 D HN -0.045 nan 8.370 nan 0.000 0.483 273 M N 2.737 122.413 119.600 0.127 0.000 2.358 273 M HA -0.155 4.322 4.480 -0.005 0.000 0.264 273 M C 1.985 178.367 176.300 0.135 0.000 1.064 273 M CA 0.850 56.243 55.300 0.156 0.000 1.093 273 M CB -1.133 31.566 32.600 0.166 0.000 1.401 273 M HN 0.557 nan 8.290 nan 0.000 0.440 274 S N -0.324 115.431 115.700 0.092 0.000 2.507 274 S HA -0.092 4.375 4.470 -0.005 0.000 0.235 274 S C 1.505 176.143 174.600 0.063 0.000 0.988 274 S CA 0.727 58.973 58.200 0.076 0.000 0.944 274 S CB -0.295 62.937 63.200 0.052 0.000 0.762 274 S HN 0.531 nan 8.310 nan 0.000 0.526 275 K N -0.218 120.207 120.400 0.042 0.000 2.374 275 K HA 0.136 4.453 4.320 -0.005 0.000 0.196 275 K C 1.500 178.085 176.600 -0.025 0.000 1.023 275 K CA 0.379 56.664 56.287 -0.003 0.000 1.103 275 K CB -0.106 32.373 32.500 -0.036 0.000 0.848 275 K HN 0.540 nan 8.250 nan 0.000 0.528 276 H N 1.827 120.861 119.070 -0.060 0.000 2.319 276 H HA -0.077 4.477 4.556 -0.005 0.000 0.299 276 H C 1.964 177.310 175.328 0.029 0.000 1.092 276 H CA 1.860 57.889 56.048 -0.031 0.000 1.302 276 H CB 0.170 30.015 29.762 0.138 0.000 1.373 276 H HN -0.061 nan 8.280 nan 0.000 0.497 277 M N 0.378 119.909 119.600 -0.116 0.000 2.117 277 M HA -0.142 4.335 4.480 -0.005 0.000 0.262 277 M C 1.794 178.018 176.300 -0.128 0.000 1.065 277 M CA 1.168 56.376 55.300 -0.153 0.000 1.114 277 M CB -0.864 31.744 32.600 0.013 0.000 1.361 277 M HN 0.379 nan 8.290 nan 0.000 0.408 278 N N 0.535 119.189 118.700 -0.077 0.000 2.188 278 N HA -0.025 4.712 4.740 -0.005 0.000 0.184 278 N C 1.901 177.365 175.510 -0.076 0.000 1.018 278 N CA 0.966 53.981 53.050 -0.058 0.000 0.858 278 N CB -0.395 38.073 38.487 -0.032 0.000 0.989 278 N HN 0.322 nan 8.380 nan 0.000 0.426 279 L N 0.022 121.180 121.223 -0.108 0.000 2.056 279 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 279 L C 2.104 178.922 176.870 -0.087 0.000 1.078 279 L CA 0.588 55.369 54.840 -0.098 0.000 0.749 279 L CB -0.281 41.696 42.059 -0.136 0.000 0.901 279 L HN 0.146 nan 8.230 nan 0.000 0.433 280 L N -0.148 120.980 121.223 -0.159 0.000 2.093 280 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 280 L C 2.575 179.402 176.870 -0.072 0.000 1.085 280 L CA 1.938 56.699 54.840 -0.131 0.000 0.755 280 L CB -0.779 41.123 42.059 -0.262 0.000 0.904 280 L HN 0.139 nan 8.230 nan 0.000 0.435 281 A N -0.796 121.980 122.820 -0.073 0.000 1.902 281 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 281 A C 1.986 179.553 177.584 -0.028 0.000 1.181 281 A CA 1.915 53.928 52.037 -0.040 0.000 0.623 281 A CB -0.756 18.224 19.000 -0.033 0.000 0.818 281 A HN 0.514 nan 8.150 nan 0.000 0.443 282 D N -0.682 119.700 120.400 -0.030 0.000 2.183 282 D HA -0.074 4.563 4.640 -0.005 0.000 0.203 282 D C 1.795 178.086 176.300 -0.014 0.000 0.969 282 D CA 0.895 54.883 54.000 -0.020 0.000 0.842 282 D CB -0.258 40.530 40.800 -0.019 0.000 0.957 282 D HN 0.358 nan 8.370 nan 0.000 0.484 283 L N 1.149 122.367 121.223 -0.009 0.000 2.093 283 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 283 L C 1.876 178.740 176.870 -0.010 0.000 1.085 283 L CA 1.678 56.521 54.840 0.005 0.000 0.755 283 L CB -0.172 41.908 42.059 0.036 0.000 0.904 283 L HN -0.184 nan 8.230 nan 0.000 0.435 284 K N -1.331 119.061 120.400 -0.013 0.000 2.097 284 K HA -0.111 4.206 4.320 -0.005 0.000 0.205 284 K C 1.886 178.474 176.600 -0.020 0.000 1.050 284 K CA 1.774 58.052 56.287 -0.015 0.000 0.938 284 K CB -0.294 32.199 32.500 -0.011 0.000 0.718 284 K HN 0.352 nan 8.250 nan 0.000 0.442 285 T N 1.560 116.103 114.554 -0.019 0.000 2.788 285 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 285 T C 1.695 176.380 174.700 -0.025 0.000 1.044 285 T CA 1.303 63.391 62.100 -0.020 0.000 1.139 285 T CB -0.074 68.784 68.868 -0.016 0.000 0.867 285 T HN 0.281 nan 8.240 nan 0.000 0.454 286 M N 0.870 120.454 119.600 -0.028 0.000 2.175 286 M HA -0.061 4.416 4.480 -0.005 0.000 0.264 286 M C 2.022 178.292 176.300 -0.051 0.000 1.063 286 M CA 1.363 56.641 55.300 -0.037 0.000 1.119 286 M CB -0.208 32.370 32.600 -0.036 0.000 1.377 286 M HN 0.044 nan 8.290 nan 0.000 0.415 287 V N 0.999 120.882 119.914 -0.053 0.000 2.407 287 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 287 V C 1.928 177.989 176.094 -0.055 0.000 1.055 287 V CA 2.149 64.410 62.300 -0.064 0.000 1.049 287 V CB -0.812 30.976 31.823 -0.059 0.000 0.662 287 V HN 0.552 nan 8.190 nan 0.000 0.455 288 E N 0.231 120.405 120.200 -0.042 0.000 2.152 288 E HA -0.120 4.228 4.350 -0.005 0.000 0.192 288 E C 1.894 178.471 176.600 -0.037 0.000 0.983 288 E CA 1.539 57.916 56.400 -0.037 0.000 0.818 288 E CB -0.102 29.582 29.700 -0.028 0.000 0.758 288 E HN 0.767 nan 8.360 nan 0.000 0.467 289 T N -1.304 113.228 114.554 -0.037 0.000 3.134 289 T HA 0.152 4.499 4.350 -0.005 0.000 0.260 289 T C 0.441 175.116 174.700 -0.042 0.000 1.027 289 T CA -0.534 61.545 62.100 -0.035 0.000 0.913 289 T CB -0.006 68.845 68.868 -0.029 0.000 1.046 289 T HN -0.120 nan 8.240 nan 0.000 0.553 290 K N 2.192 122.561 120.400 -0.052 0.000 2.530 290 K HA -0.002 4.316 4.320 -0.005 0.000 0.280 290 K C -0.598 175.968 176.600 -0.057 0.000 1.004 290 K CA 0.556 56.806 56.287 -0.062 0.000 1.071 290 K CB 0.269 32.724 32.500 -0.074 0.000 0.876 290 K HN 0.279 nan 8.250 nan 0.000 0.487 291 K N 3.837 124.201 120.400 -0.060 0.000 2.376 291 K HA 0.342 4.659 4.320 -0.005 0.000 0.257 291 K C -1.067 175.495 176.600 -0.063 0.000 0.939 291 K CA -0.922 55.333 56.287 -0.055 0.000 0.809 291 K CB 1.832 34.303 32.500 -0.048 0.000 1.121 291 K HN 0.473 nan 8.250 nan 0.000 0.425 292 V N -1.177 118.703 119.914 -0.058 0.000 3.130 292 V HA 0.584 4.701 4.120 -0.005 0.000 0.310 292 V C 0.184 176.248 176.094 -0.050 0.000 1.158 292 V CA -0.971 61.292 62.300 -0.060 0.000 1.029 292 V CB 1.455 33.241 31.823 -0.061 0.000 1.057 292 V HN 0.856 nan 8.190 nan 0.000 0.436 293 T N -0.703 113.821 114.554 -0.050 0.000 2.771 293 T HA 0.287 4.634 4.350 -0.005 0.000 0.290 293 T C 1.433 176.112 174.700 -0.035 0.000 1.005 293 T CA 0.393 62.468 62.100 -0.041 0.000 0.944 293 T CB 0.798 69.641 68.868 -0.042 0.000 1.147 293 T HN 1.757 nan 8.240 nan 0.000 0.534 294 S N -0.335 115.347 115.700 -0.029 0.000 2.447 294 S HA -0.065 4.402 4.470 -0.005 0.000 0.233 294 S C 1.892 176.478 174.600 -0.023 0.000 1.006 294 S CA 0.808 58.994 58.200 -0.024 0.000 0.957 294 S CB -0.841 62.347 63.200 -0.021 0.000 0.773 294 S HN 0.629 nan 8.310 nan 0.000 0.507 295 S N 0.521 116.205 115.700 -0.026 0.000 2.558 295 S HA 0.454 4.921 4.470 -0.005 0.000 0.217 295 S C 1.374 175.957 174.600 -0.028 0.000 0.975 295 S CA 0.351 58.536 58.200 -0.025 0.000 0.912 295 S CB 0.114 63.298 63.200 -0.026 0.000 0.776 295 S HN 1.082 nan 8.310 nan 0.000 0.526 296 G N 1.142 109.921 108.800 -0.034 0.000 2.131 296 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.223 296 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.223 296 G C -0.013 174.853 174.900 -0.056 0.000 0.990 296 G CA -0.172 44.904 45.100 -0.039 0.000 0.671 296 G HN 0.370 nan 8.290 nan 0.000 0.521 297 V N 1.783 121.661 119.914 -0.060 0.000 2.498 297 V HA 0.449 4.566 4.120 -0.005 0.000 0.279 297 V C 1.363 177.401 176.094 -0.094 0.000 1.048 297 V CA -0.561 61.693 62.300 -0.077 0.000 0.967 297 V CB 1.510 33.290 31.823 -0.071 0.000 0.988 297 V HN 0.347 nan 8.190 nan 0.000 0.473 298 L N 5.579 126.730 121.223 -0.120 0.000 2.453 298 L HA 0.247 4.585 4.340 -0.005 0.000 0.272 298 L C -0.216 176.571 176.870 -0.139 0.000 1.182 298 L CA 0.082 54.842 54.840 -0.134 0.000 0.858 298 L CB 0.362 42.324 42.059 -0.163 0.000 1.120 298 L HN 0.459 nan 8.230 nan 0.000 0.474 299 L N 6.000 127.155 121.223 -0.113 0.000 2.301 299 L HA 0.448 4.785 4.340 -0.005 0.000 0.278 299 L C -0.730 176.082 176.870 -0.097 0.000 1.022 299 L CA -0.222 54.557 54.840 -0.101 0.000 0.854 299 L CB 0.771 42.786 42.059 -0.073 0.000 1.226 299 L HN 0.453 nan 8.230 nan 0.000 0.429 300 L N 2.720 123.872 121.223 -0.118 0.000 2.342 300 L HA 0.362 4.699 4.340 -0.005 0.000 0.276 300 L C 0.215 177.048 176.870 -0.062 0.000 0.997 300 L CA -0.313 54.472 54.840 -0.092 0.000 0.838 300 L CB 2.021 44.008 42.059 -0.120 0.000 1.224 300 L HN 0.411 nan 8.230 nan 0.000 0.416 301 D N 1.591 121.974 120.400 -0.029 0.000 2.414 301 D HA -0.039 4.598 4.640 -0.005 0.000 0.237 301 D C 0.653 176.970 176.300 0.027 0.000 0.975 301 D CA 0.720 54.717 54.000 -0.006 0.000 0.917 301 D CB 0.464 41.261 40.800 -0.006 0.000 1.061 301 D HN 0.676 nan 8.370 nan 0.000 0.480 302 N N -1.162 117.559 118.700 0.035 0.000 2.463 302 N HA 0.027 4.765 4.740 -0.005 0.000 0.270 302 N C 0.499 176.073 175.510 0.108 0.000 1.205 302 N CA -0.543 52.552 53.050 0.075 0.000 0.974 302 N CB 0.096 38.622 38.487 0.065 0.000 1.197 302 N HN 0.021 nan 8.380 nan 0.000 0.504 303 Y N 0.437 120.757 120.300 0.033 0.000 2.181 303 Y HA -0.194 4.353 4.550 -0.005 0.000 0.288 303 Y C 2.550 178.479 175.900 0.049 0.000 1.146 303 Y CA 2.025 60.153 58.100 0.046 0.000 1.164 303 Y CB -0.588 37.893 38.460 0.034 0.000 0.982 303 Y HN 0.695 nan 8.280 nan 0.000 0.515 304 S N -0.249 115.470 115.700 0.031 0.000 2.370 304 S HA -0.209 4.258 4.470 -0.005 0.000 0.226 304 S C 1.719 176.265 174.600 -0.091 0.000 1.033 304 S CA 1.975 60.150 58.200 -0.041 0.000 1.011 304 S CB -0.458 62.763 63.200 0.034 0.000 0.852 304 S HN 0.611 nan 8.310 nan 0.000 0.457 305 D N 0.463 120.834 120.400 -0.048 0.000 2.137 305 D HA 0.033 4.670 4.640 -0.005 0.000 0.202 305 D C 2.330 178.619 176.300 -0.019 0.000 0.970 305 D CA 0.759 54.740 54.000 -0.030 0.000 0.837 305 D CB -0.276 40.514 40.800 -0.017 0.000 0.981 305 D HN 0.406 nan 8.370 nan 0.000 0.475 306 R N 0.139 120.625 120.500 -0.024 0.000 2.073 306 R HA -0.068 4.269 4.340 -0.005 0.000 0.234 306 R C 2.250 178.562 176.300 0.020 0.000 1.134 306 R CA 0.643 56.801 56.100 0.097 0.000 0.952 306 R CB -0.297 30.082 30.300 0.131 0.000 0.850 306 R HN 0.103 nan 8.270 nan 0.000 0.433 307 I N 1.241 121.638 120.570 -0.289 0.000 2.394 307 I HA -0.236 3.931 4.170 -0.005 0.000 0.251 307 I C 2.430 178.461 176.117 -0.143 0.000 1.136 307 I CA 1.402 62.505 61.300 -0.329 0.000 1.425 307 I CB -0.288 37.284 38.000 -0.712 0.000 1.079 307 I HN 0.188 nan 8.210 nan 0.000 0.425 308 Q N -0.083 119.657 119.800 -0.100 0.000 2.084 308 Q HA -0.176 4.161 4.340 -0.005 0.000 0.202 308 Q C 2.174 178.198 176.000 0.041 0.000 0.978 308 Q CA 2.258 58.044 55.803 -0.029 0.000 0.844 308 Q CB -0.027 28.699 28.738 -0.021 0.000 0.898 308 Q HN 0.416 nan 8.270 nan 0.000 0.426 309 V N 1.146 121.119 119.914 0.098 0.000 2.427 309 V HA -0.257 3.861 4.120 -0.005 0.000 0.248 309 V C 2.372 178.580 176.094 0.189 0.000 1.051 309 V CA 1.334 63.769 62.300 0.225 0.000 1.048 309 V CB -0.457 31.558 31.823 0.321 0.000 0.666 309 V HN 0.359 nan 8.190 nan 0.000 0.456 310 L N -0.677 120.560 121.223 0.023 0.000 2.093 310 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 310 L C 2.664 179.490 176.870 -0.074 0.000 1.085 310 L CA 1.518 56.282 54.840 -0.128 0.000 0.755 310 L CB -0.570 41.342 42.059 -0.246 0.000 0.904 310 L HN 0.357 nan 8.230 nan 0.000 0.435 311 Q N -0.225 119.551 119.800 -0.041 0.000 2.050 311 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 311 Q C 2.061 178.049 176.000 -0.019 0.000 0.980 311 Q CA 1.450 57.233 55.803 -0.033 0.000 0.840 311 Q CB -0.120 28.598 28.738 -0.032 0.000 0.898 311 Q HN 0.481 nan 8.270 nan 0.000 0.424 312 N N 0.335 119.045 118.700 0.017 0.000 2.244 312 N HA -0.135 4.603 4.740 -0.005 0.000 0.183 312 N C 1.702 177.082 175.510 -0.216 0.000 1.016 312 N CA 0.919 53.981 53.050 0.021 0.000 0.866 312 N CB -0.111 38.464 38.487 0.146 0.000 0.980 312 N HN 0.292 nan 8.380 nan 0.000 0.430 313 M N 0.692 120.135 119.600 -0.261 0.000 2.067 313 M HA -0.129 4.349 4.480 -0.005 0.000 0.260 313 M C 1.730 177.782 176.300 -0.414 0.000 1.069 313 M CA 1.429 56.371 55.300 -0.597 0.000 1.117 313 M CB 0.044 32.492 32.600 -0.253 0.000 1.334 313 M HN -0.146 nan 8.290 nan 0.000 0.407 314 V N -0.205 119.577 119.914 -0.220 0.000 2.515 314 V HA -0.250 3.867 4.120 -0.005 0.000 0.250 314 V C 2.335 178.339 176.094 -0.151 0.000 1.058 314 V CA 2.120 64.315 62.300 -0.176 0.000 1.064 314 V CB -1.290 30.455 31.823 -0.131 0.000 0.675 314 V HN 0.608 nan 8.190 nan 0.000 0.461 315 H N -0.339 118.601 119.070 -0.217 0.000 2.357 315 H HA -0.164 4.389 4.556 -0.005 0.000 0.301 315 H C 2.242 177.442 175.328 -0.214 0.000 1.082 315 H CA 2.147 58.099 56.048 -0.160 0.000 1.342 315 H CB -0.587 29.117 29.762 -0.097 0.000 1.389 315 H HN 0.391 nan 8.280 nan 0.000 0.511 316 C N 0.407 119.409 119.300 -0.496 0.000 2.429 316 C HA -0.014 4.443 4.460 -0.005 0.000 0.277 316 C C 3.121 177.989 174.990 -0.203 0.000 1.262 316 C CA 1.055 59.625 59.018 -0.747 0.000 1.733 316 C CB -1.353 25.486 27.740 -1.502 0.000 2.010 316 C HN 0.784 nan 8.230 nan 0.000 0.483 317 A N 0.291 123.014 122.820 -0.162 0.000 1.908 317 A HA -0.252 4.066 4.320 -0.005 0.000 0.218 317 A C 1.862 179.407 177.584 -0.065 0.000 1.181 317 A CA 2.371 54.400 52.037 -0.013 0.000 0.627 317 A CB -0.736 18.212 19.000 -0.088 0.000 0.818 317 A HN 0.571 nan 8.150 nan 0.000 0.445 318 D N -0.389 119.941 120.400 -0.116 0.000 2.144 318 D HA -0.065 4.573 4.640 -0.005 0.000 0.199 318 D C 1.084 177.428 176.300 0.074 0.000 0.984 318 D CA 0.878 54.862 54.000 -0.026 0.000 0.834 318 D CB -0.115 40.675 40.800 -0.016 0.000 0.955 318 D HN 0.391 nan 8.370 nan 0.000 0.465 319 L N 0.410 121.638 121.223 0.008 0.000 3.034 319 L HA 0.210 4.547 4.340 -0.005 0.000 0.245 319 L C 1.246 178.245 176.870 0.215 0.000 1.295 319 L CA -0.057 54.826 54.840 0.070 0.000 1.068 319 L CB 0.240 42.236 42.059 -0.105 0.000 1.426 319 L HN 0.015 nan 8.230 nan 0.000 0.531 320 S N -3.240 112.558 115.700 0.164 0.000 2.535 320 S HA -0.001 4.467 4.470 -0.005 0.000 0.214 320 S C 1.208 175.748 174.600 -0.100 0.000 0.980 320 S CA -0.153 58.142 58.200 0.159 0.000 0.907 320 S CB -0.199 63.122 63.200 0.203 0.000 0.790 320 S HN 0.507 nan 8.310 nan 0.000 0.510 321 N N 3.104 121.724 118.700 -0.132 0.000 2.061 321 N HA -0.071 4.666 4.740 -0.005 0.000 0.193 321 N C -1.326 173.985 175.510 -0.332 0.000 1.030 321 N CA 1.571 54.539 53.050 -0.138 0.000 0.856 321 N CB -0.989 37.514 38.487 0.025 0.000 1.023 321 N HN 0.424 nan 8.380 nan 0.000 0.424 322 P HA -0.068 nan 4.420 nan 0.000 0.230 322 P C 0.908 177.868 177.300 -0.567 0.000 1.158 322 P CA 1.176 63.538 63.100 -1.231 0.000 0.769 322 P CB -0.055 31.209 31.700 -0.728 0.000 0.807 323 T N -5.176 109.164 114.554 -0.357 0.000 3.086 323 T HA 0.162 4.509 4.350 -0.005 0.000 0.250 323 T C 0.793 175.516 174.700 0.038 0.000 1.074 323 T CA -0.140 61.826 62.100 -0.222 0.000 0.988 323 T CB -0.235 68.352 68.868 -0.468 0.000 0.988 323 T HN -0.160 nan 8.240 nan 0.000 0.530 324 K N 2.079 122.463 120.400 -0.027 0.000 2.090 324 K HA 0.466 4.783 4.320 -0.005 0.000 0.249 324 K C -2.821 173.835 176.600 0.094 0.000 0.995 324 K CA -2.763 53.527 56.287 0.006 0.000 0.914 324 K CB 0.441 32.919 32.500 -0.035 0.000 1.057 324 K HN 0.018 nan 8.250 nan 0.000 0.462 325 P HA -0.108 nan 4.420 nan 0.000 0.263 325 P C 0.946 178.304 177.300 0.097 0.000 1.175 325 P CA 0.034 63.184 63.100 0.083 0.000 0.761 325 P CB 0.358 32.102 31.700 0.074 0.000 0.794 326 L N 4.052 125.297 121.223 0.036 0.000 2.051 326 L HA -0.261 4.076 4.340 -0.005 0.000 0.214 326 L C 2.325 179.152 176.870 -0.072 0.000 1.076 326 L CA 1.996 56.821 54.840 -0.026 0.000 0.758 326 L CB -1.104 40.776 42.059 -0.298 0.000 0.890 326 L HN 0.462 nan 8.230 nan 0.000 0.433 327 Q N -1.037 118.705 119.800 -0.097 0.000 2.135 327 Q HA -0.223 4.114 4.340 -0.005 0.000 0.204 327 Q C 2.243 178.214 176.000 -0.049 0.000 0.981 327 Q CA 2.029 57.763 55.803 -0.115 0.000 0.856 327 Q CB -0.153 28.515 28.738 -0.117 0.000 0.902 327 Q HN 0.630 nan 8.270 nan 0.000 0.425 328 L N -0.552 120.712 121.223 0.069 0.000 2.044 328 L HA -0.167 4.170 4.340 -0.005 0.000 0.205 328 L C 2.480 179.539 176.870 0.314 0.000 1.075 328 L CA 1.054 56.000 54.840 0.177 0.000 0.747 328 L CB -0.697 41.519 42.059 0.262 0.000 0.903 328 L HN 0.343 nan 8.230 nan 0.000 0.435 329 Y N 1.524 121.965 120.300 0.234 0.000 2.114 329 Y HA -0.278 4.270 4.550 -0.004 0.000 0.282 329 Y C 2.680 178.746 175.900 0.277 0.000 1.165 329 Y CA 1.517 59.816 58.100 0.332 0.000 1.148 329 Y CB -0.495 38.121 38.460 0.260 0.000 0.972 329 Y HN 0.038 nan 8.280 nan 0.000 0.504 330 R N -0.195 120.345 120.500 0.068 0.000 2.096 330 R HA -0.190 4.147 4.340 -0.005 0.000 0.235 330 R C 2.364 178.629 176.300 -0.058 0.000 1.127 330 R CA 1.751 57.815 56.100 -0.059 0.000 0.968 330 R CB -0.321 29.886 30.300 -0.155 0.000 0.861 330 R HN 0.522 nan 8.270 nan 0.000 0.440 331 Q N -0.790 118.919 119.800 -0.151 0.000 2.079 331 Q HA -0.182 4.155 4.340 -0.005 0.000 0.200 331 Q C 1.787 177.651 176.000 -0.226 0.000 0.974 331 Q CA 1.503 57.077 55.803 -0.382 0.000 0.840 331 Q CB -0.090 28.126 28.738 -0.869 0.000 0.898 331 Q HN 0.475 nan 8.270 nan 0.000 0.430 332 W N 0.265 121.651 121.300 0.144 0.000 2.388 332 W HA -0.146 4.511 4.660 -0.005 0.000 0.294 332 W C 2.397 178.999 176.519 0.138 0.000 1.212 332 W CA 1.040 58.537 57.345 0.254 0.000 1.271 332 W CB -0.187 29.500 29.460 0.380 0.000 1.126 332 W HN 0.084 nan 8.180 nan 0.000 0.535 333 T N -0.074 114.643 114.554 0.272 0.000 2.708 333 T HA -0.198 4.149 4.350 -0.005 0.000 0.266 333 T C 1.089 175.755 174.700 -0.056 0.000 1.037 333 T CA 1.721 63.852 62.100 0.052 0.000 1.146 333 T CB -0.509 68.355 68.868 -0.008 0.000 0.865 333 T HN 0.017 nan 8.240 nan 0.000 0.435 334 D N 0.847 121.218 120.400 -0.047 0.000 2.149 334 D HA -0.048 4.589 4.640 -0.005 0.000 0.198 334 D C 2.397 178.626 176.300 -0.117 0.000 0.990 334 D CA 0.989 54.932 54.000 -0.095 0.000 0.839 334 D CB -0.175 40.559 40.800 -0.110 0.000 0.948 334 D HN 0.326 nan 8.370 nan 0.000 0.460 335 R N -0.212 120.256 120.500 -0.053 0.000 2.066 335 R HA -0.042 4.295 4.340 -0.005 0.000 0.232 335 R C 2.320 178.566 176.300 -0.089 0.000 1.131 335 R CA 0.518 56.614 56.100 -0.007 0.000 0.955 335 R CB -0.316 30.065 30.300 0.135 0.000 0.851 335 R HN 0.123 nan 8.270 nan 0.000 0.432 336 I N 0.571 121.023 120.570 -0.196 0.000 2.315 336 I HA -0.227 3.940 4.170 -0.005 0.000 0.248 336 I C 1.828 177.432 176.117 -0.856 0.000 1.117 336 I CA 1.422 62.287 61.300 -0.724 0.000 1.404 336 I CB 0.025 37.322 38.000 -1.172 0.000 1.071 336 I HN 0.120 nan 8.210 nan 0.000 0.419 337 M N -0.259 118.965 119.600 -0.627 0.000 2.117 337 M HA -0.202 4.276 4.480 -0.005 0.000 0.262 337 M C 2.220 178.057 176.300 -0.771 0.000 1.065 337 M CA 1.533 56.368 55.300 -0.776 0.000 1.114 337 M CB -1.495 30.698 32.600 -0.679 0.000 1.361 337 M HN 0.386 nan 8.290 nan 0.000 0.408 338 E N 0.386 120.353 120.200 -0.387 0.000 2.058 338 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 338 E C 1.980 178.534 176.600 -0.076 0.000 0.997 338 E CA 1.630 57.942 56.400 -0.147 0.000 0.801 338 E CB -0.023 29.638 29.700 -0.066 0.000 0.746 338 E HN 0.589 nan 8.360 nan 0.000 0.450 339 E N -0.732 119.396 120.200 -0.121 0.000 2.051 339 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 339 E C 1.902 178.564 176.600 0.104 0.000 0.991 339 E CA 1.147 57.536 56.400 -0.018 0.000 0.799 339 E CB -0.126 29.546 29.700 -0.048 0.000 0.748 339 E HN 0.258 nan 8.360 nan 0.000 0.449 340 F N 0.174 120.032 119.950 -0.152 0.000 2.102 340 F HA -0.171 4.353 4.527 -0.005 0.000 0.298 340 F C 2.168 177.988 175.800 0.034 0.000 1.105 340 F CA 0.845 58.774 58.000 -0.118 0.000 1.239 340 F CB -1.025 37.841 39.000 -0.222 0.000 0.991 340 F HN 0.123 nan 8.300 nan 0.000 0.474 341 F N 0.412 120.443 119.950 0.136 0.000 2.171 341 F HA -0.140 4.385 4.527 -0.004 0.000 0.300 341 F C 2.441 178.249 175.800 0.012 0.000 1.090 341 F CA 0.837 58.859 58.000 0.037 0.000 1.293 341 F CB -1.338 37.659 39.000 -0.005 0.000 1.013 341 F HN -0.036 nan 8.300 nan 0.000 0.486 342 R N -0.133 120.489 120.500 0.204 0.000 2.092 342 R HA -0.183 4.154 4.340 -0.005 0.000 0.231 342 R C 2.204 178.529 176.300 0.041 0.000 1.119 342 R CA 1.334 57.495 56.100 0.101 0.000 0.970 342 R CB -0.494 29.850 30.300 0.074 0.000 0.864 342 R HN 0.374 nan 8.270 nan 0.000 0.440 343 Q N -0.000 119.809 119.800 0.016 0.000 2.084 343 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 343 Q C 1.977 177.965 176.000 -0.021 0.000 0.978 343 Q CA 1.777 57.504 55.803 -0.127 0.000 0.844 343 Q CB -0.196 28.445 28.738 -0.162 0.000 0.898 343 Q HN 0.407 nan 8.270 nan 0.000 0.426 344 G N 0.356 109.195 108.800 0.066 0.000 2.432 344 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.219 344 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.219 344 G C 0.894 175.841 174.900 0.079 0.000 1.135 344 G CA 0.951 46.102 45.100 0.086 0.000 0.767 344 G HN 0.373 nan 8.290 nan 0.000 0.550 345 D N 0.449 120.891 120.400 0.069 0.000 2.144 345 D HA -0.025 4.613 4.640 -0.005 0.000 0.200 345 D C 2.696 179.045 176.300 0.083 0.000 0.978 345 D CA 0.532 54.570 54.000 0.063 0.000 0.833 345 D CB -0.161 40.671 40.800 0.053 0.000 0.961 345 D HN 0.258 nan 8.370 nan 0.000 0.470 346 R N 0.581 121.136 120.500 0.092 0.000 2.075 346 R HA -0.049 4.288 4.340 -0.005 0.000 0.232 346 R C 2.202 178.631 176.300 0.215 0.000 1.126 346 R CA 0.931 57.122 56.100 0.152 0.000 0.963 346 R CB -0.066 30.327 30.300 0.155 0.000 0.858 346 R HN 0.296 nan 8.270 nan 0.000 0.435 347 E N 0.238 120.578 120.200 0.233 0.000 2.047 347 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 347 E C 2.091 178.760 176.600 0.116 0.000 0.987 347 E CA 0.834 57.359 56.400 0.209 0.000 0.799 347 E CB -0.075 29.744 29.700 0.198 0.000 0.752 347 E HN 0.197 nan 8.360 nan 0.000 0.449 348 R N 1.339 121.896 120.500 0.097 0.000 2.091 348 R HA -0.209 4.128 4.340 -0.005 0.000 0.238 348 R C 2.337 178.675 176.300 0.062 0.000 1.136 348 R CA 1.954 58.096 56.100 0.072 0.000 0.959 348 R CB -0.159 30.185 30.300 0.074 0.000 0.856 348 R HN 0.293 nan 8.270 nan 0.000 0.437 349 E N -0.037 120.205 120.200 0.070 0.000 2.208 349 E HA -0.191 4.157 4.350 -0.005 0.000 0.193 349 E C 1.588 178.218 176.600 0.050 0.000 0.988 349 E CA 0.806 57.240 56.400 0.057 0.000 0.828 349 E CB -0.088 29.649 29.700 0.060 0.000 0.763 349 E HN 0.328 nan 8.360 nan 0.000 0.478 350 R N -0.017 120.519 120.500 0.060 0.000 2.313 350 R HA 0.095 4.432 4.340 -0.005 0.000 0.199 350 R C 1.035 177.348 176.300 0.022 0.000 0.958 350 R CA 0.531 56.655 56.100 0.039 0.000 1.047 350 R CB 0.266 30.589 30.300 0.039 0.000 0.955 350 R HN 0.407 nan 8.270 nan 0.000 0.481 351 G N 1.087 109.903 108.800 0.028 0.000 2.147 351 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.244 351 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.244 351 G C 0.086 174.995 174.900 0.014 0.000 1.005 351 G CA 0.097 45.208 45.100 0.018 0.000 0.713 351 G HN 0.163 nan 8.290 nan 0.000 0.515 352 M N 0.071 119.685 119.600 0.023 0.000 2.359 352 M HA 0.403 4.880 4.480 -0.005 0.000 0.322 352 M C 0.675 176.992 176.300 0.029 0.000 1.166 352 M CA -0.504 54.806 55.300 0.018 0.000 1.067 352 M CB 0.960 33.571 32.600 0.019 0.000 1.523 352 M HN 0.232 nan 8.290 nan 0.000 0.467 353 E N 1.816 122.028 120.200 0.020 0.000 2.376 353 E HA 0.147 4.494 4.350 -0.005 0.000 0.266 353 E C -1.129 175.492 176.600 0.036 0.000 1.009 353 E CA -0.212 56.201 56.400 0.022 0.000 0.902 353 E CB 0.581 30.288 29.700 0.011 0.000 0.972 353 E HN 0.456 nan 8.360 nan 0.000 0.439 354 I N 3.608 124.200 120.570 0.036 0.000 2.471 354 I HA -0.014 4.153 4.170 -0.005 0.000 0.286 354 I C 0.692 176.821 176.117 0.020 0.000 1.079 354 I CA -0.082 61.243 61.300 0.043 0.000 1.398 354 I CB 1.125 39.152 38.000 0.045 0.000 1.403 354 I HN 0.422 nan 8.210 nan 0.000 0.530 355 S N 7.366 123.072 115.700 0.010 0.000 2.576 355 S HA 0.132 4.599 4.470 -0.005 0.000 0.272 355 S C -2.130 172.426 174.600 -0.074 0.000 1.352 355 S CA -0.795 57.380 58.200 -0.041 0.000 1.021 355 S CB 0.100 63.254 63.200 -0.077 0.000 0.887 355 S HN 0.411 nan 8.310 nan 0.000 0.542 356 P HA 0.078 nan 4.420 nan 0.000 0.264 356 P C 0.310 177.524 177.300 -0.143 0.000 1.183 356 P CA 0.553 63.597 63.100 -0.094 0.000 0.763 356 P CB 0.030 31.671 31.700 -0.098 0.000 0.807 357 M N -0.411 119.170 119.600 -0.032 0.000 2.907 357 M HA -0.256 4.222 4.480 -0.005 0.000 0.186 357 M C 0.152 176.549 176.300 0.163 0.000 0.631 357 M CA 0.724 56.059 55.300 0.058 0.000 0.700 357 M CB -2.634 29.993 32.600 0.045 0.000 2.523 357 M HN 0.345 nan 8.290 nan 0.000 0.323 358 C N -0.082 119.282 119.300 0.106 0.000 3.038 358 C HA 0.200 4.657 4.460 -0.005 0.000 0.279 358 C C 0.907 176.057 174.990 0.265 0.000 1.276 358 C CA -0.203 58.949 59.018 0.223 0.000 1.697 358 C CB -0.360 27.400 27.740 0.034 0.000 2.032 358 C HN 0.433 nan 8.230 nan 0.000 0.636 359 D N 1.698 122.190 120.400 0.154 0.000 2.428 359 D HA 0.091 4.729 4.640 -0.005 0.000 0.221 359 D C 1.359 177.487 176.300 -0.287 0.000 1.123 359 D CA -0.034 53.952 54.000 -0.024 0.000 0.869 359 D CB 0.658 41.466 40.800 0.013 0.000 1.032 359 D HN 0.476 nan 8.370 nan 0.000 0.506 360 K N 3.164 123.091 120.400 -0.788 0.000 2.280 360 K HA -0.165 4.152 4.320 -0.005 0.000 0.202 360 K C 0.560 176.705 176.600 -0.758 0.000 1.047 360 K CA 1.031 56.467 56.287 -1.418 0.000 0.942 360 K CB -0.064 31.541 32.500 -1.493 0.000 0.739 360 K HN 0.434 nan 8.250 nan 0.000 0.457 361 H N 0.494 119.401 119.070 -0.272 0.000 2.551 361 H HA 0.178 4.731 4.556 -0.005 0.000 0.266 361 H C 0.156 175.429 175.328 -0.092 0.000 0.964 361 H CA 0.320 56.279 56.048 -0.149 0.000 1.180 361 H CB 0.375 30.076 29.762 -0.102 0.000 1.408 361 H HN 0.289 nan 8.280 nan 0.000 0.563 362 N N 0.658 119.358 118.700 0.001 0.000 2.646 362 N HA 0.302 5.039 4.740 -0.005 0.000 0.296 362 N C -0.751 174.777 175.510 0.031 0.000 1.886 362 N CA 0.014 53.078 53.050 0.023 0.000 0.855 362 N CB 1.560 40.067 38.487 0.034 0.000 1.336 362 N HN 0.081 nan 8.380 nan 0.000 0.496 363 A N 0.098 122.938 122.820 0.034 0.000 2.306 363 A HA 0.760 5.077 4.320 -0.005 0.000 0.330 363 A C 0.074 177.719 177.584 0.102 0.000 1.146 363 A CA -0.402 51.705 52.037 0.115 0.000 0.827 363 A CB 0.917 20.065 19.000 0.246 0.000 1.178 363 A HN 0.086 nan 8.150 nan 0.000 0.490 364 S N 1.375 117.140 115.700 0.107 0.000 2.216 364 S HA 0.209 4.676 4.470 -0.005 0.000 0.156 364 S C 0.854 175.506 174.600 0.087 0.000 1.665 364 S CA -0.480 57.770 58.200 0.083 0.000 1.262 364 S CB 0.796 64.033 63.200 0.061 0.000 1.207 364 S HN 0.513 nan 8.310 nan 0.000 0.427 365 V N 1.840 121.817 119.914 0.105 0.000 2.332 365 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 365 V C 2.177 178.301 176.094 0.049 0.000 1.055 365 V CA 2.043 64.390 62.300 0.079 0.000 1.038 365 V CB -0.410 31.472 31.823 0.097 0.000 0.651 365 V HN 0.542 nan 8.190 nan 0.000 0.450 366 E N -0.036 120.224 120.200 0.100 0.000 2.072 366 E HA -0.137 4.210 4.350 -0.005 0.000 0.190 366 E C 2.238 178.885 176.600 0.078 0.000 0.982 366 E CA 0.933 57.420 56.400 0.145 0.000 0.803 366 E CB -0.273 29.536 29.700 0.181 0.000 0.755 366 E HN 0.518 nan 8.360 nan 0.000 0.453 367 K N 0.242 120.685 120.400 0.071 0.000 2.097 367 K HA -0.040 4.277 4.320 -0.005 0.000 0.206 367 K C 2.245 178.888 176.600 0.070 0.000 1.049 367 K CA 1.296 57.625 56.287 0.070 0.000 0.933 367 K CB -0.086 32.450 32.500 0.060 0.000 0.717 367 K HN -0.036 nan 8.250 nan 0.000 0.442 368 S N 0.816 116.548 115.700 0.053 0.000 2.402 368 S HA -0.107 4.361 4.470 -0.005 0.000 0.229 368 S C 1.834 176.483 174.600 0.081 0.000 1.021 368 S CA 0.944 59.177 58.200 0.056 0.000 0.974 368 S CB -0.046 63.174 63.200 0.034 0.000 0.800 368 S HN 0.249 nan 8.310 nan 0.000 0.484 369 Q N 0.776 120.577 119.800 0.001 0.000 2.079 369 Q HA 0.029 4.366 4.340 -0.005 0.000 0.200 369 Q C 2.441 178.520 176.000 0.131 0.000 0.974 369 Q CA 0.936 56.740 55.803 0.001 0.000 0.840 369 Q CB -0.863 27.563 28.738 -0.521 0.000 0.898 369 Q HN 0.414 nan 8.270 nan 0.000 0.430 370 V N 0.420 120.396 119.914 0.102 0.000 2.343 370 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 370 V C 2.284 178.498 176.094 0.200 0.000 1.051 370 V CA 1.976 64.368 62.300 0.155 0.000 1.036 370 V CB -1.189 30.717 31.823 0.139 0.000 0.654 370 V HN 0.442 nan 8.190 nan 0.000 0.451 371 G N -0.938 107.994 108.800 0.220 0.000 2.422 371 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.218 371 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.218 371 G C 1.530 176.660 174.900 0.384 0.000 1.146 371 G CA 0.888 46.170 45.100 0.305 0.000 0.769 371 G HN 0.457 nan 8.290 nan 0.000 0.547 372 F N 1.570 121.605 119.950 0.142 0.000 2.102 372 F HA 0.016 4.541 4.527 -0.004 0.000 0.298 372 F C 2.417 178.308 175.800 0.152 0.000 1.105 372 F CA 0.827 58.902 58.000 0.124 0.000 1.239 372 F CB -0.352 38.695 39.000 0.079 0.000 0.991 372 F HN 0.118 nan 8.300 nan 0.000 0.474 373 I N -0.041 120.571 120.570 0.071 0.000 2.202 373 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 373 I C 2.052 178.201 176.117 0.055 0.000 1.091 373 I CA 1.503 62.789 61.300 -0.024 0.000 1.368 373 I CB -0.580 37.466 38.000 0.077 0.000 1.058 373 I HN 0.009 nan 8.210 nan 0.000 0.410 374 D N 0.083 120.540 120.400 0.095 0.000 2.144 374 D HA -0.182 4.455 4.640 -0.005 0.000 0.199 374 D C 1.910 178.150 176.300 -0.099 0.000 0.984 374 D CA 1.721 55.707 54.000 -0.023 0.000 0.834 374 D CB -0.148 40.617 40.800 -0.058 0.000 0.955 374 D HN 0.387 nan 8.370 nan 0.000 0.465 375 Y N -0.776 119.571 120.300 0.078 0.000 2.509 375 Y HA 0.142 4.689 4.550 -0.004 0.000 0.270 375 Y C 1.922 177.888 175.900 0.110 0.000 1.103 375 Y CA 0.119 58.278 58.100 0.099 0.000 1.278 375 Y CB 0.693 39.218 38.460 0.109 0.000 1.087 375 Y HN -0.077 nan 8.280 nan 0.000 0.542 376 I N -2.438 118.228 120.570 0.160 0.000 3.650 376 I HA -0.008 4.159 4.170 -0.005 0.000 0.261 376 I C 1.878 177.959 176.117 -0.060 0.000 1.154 376 I CA 0.541 61.858 61.300 0.028 0.000 1.418 376 I CB -0.833 37.108 38.000 -0.099 0.000 1.539 376 I HN -0.151 nan 8.210 nan 0.000 0.449 377 V N 1.390 121.157 119.914 -0.244 0.000 2.323 377 V HA -0.221 3.896 4.120 -0.005 0.000 0.244 377 V C 2.546 178.710 176.094 0.115 0.000 1.041 377 V CA 1.907 64.115 62.300 -0.154 0.000 1.025 377 V CB -0.950 30.628 31.823 -0.407 0.000 0.656 377 V HN 0.456 nan 8.190 nan 0.000 0.451 378 H N 0.876 119.960 119.070 0.024 0.000 2.326 378 H HA -0.073 4.480 4.556 -0.005 0.000 0.301 378 H C -0.008 175.386 175.328 0.110 0.000 1.081 378 H CA 2.075 58.174 56.048 0.084 0.000 1.334 378 H CB -0.928 28.855 29.762 0.034 0.000 1.385 378 H HN 0.313 nan 8.280 nan 0.000 0.504 379 P HA -0.162 nan 4.420 nan 0.000 0.216 379 P C 1.923 179.284 177.300 0.101 0.000 1.153 379 P CA 0.955 64.146 63.100 0.152 0.000 0.858 379 P CB -0.163 31.630 31.700 0.155 0.000 0.789 380 L N -1.740 119.549 121.223 0.110 0.000 2.005 380 L HA -0.055 4.283 4.340 -0.005 0.000 0.207 380 L C 2.095 178.934 176.870 -0.050 0.000 1.072 380 L CA 1.786 56.644 54.840 0.029 0.000 0.744 380 L CB -1.484 40.568 42.059 -0.012 0.000 0.895 380 L HN -0.051 nan 8.230 nan 0.000 0.433 381 W N 0.266 121.539 121.300 -0.044 0.000 2.425 381 W HA -0.104 4.552 4.660 -0.006 0.000 0.277 381 W C 2.646 179.130 176.519 -0.059 0.000 1.231 381 W CA 1.332 58.648 57.345 -0.049 0.000 1.248 381 W CB -0.043 29.337 29.460 -0.132 0.000 1.117 381 W HN 0.318 nan 8.180 nan 0.000 0.568 382 E N -0.409 119.805 120.200 0.023 0.000 2.106 382 E HA -0.171 4.177 4.350 -0.005 0.000 0.192 382 E C 1.752 178.384 176.600 0.053 0.000 0.984 382 E CA 1.729 58.112 56.400 -0.029 0.000 0.806 382 E CB -0.048 29.596 29.700 -0.093 0.000 0.750 382 E HN 0.106 nan 8.360 nan 0.000 0.458 383 T N 0.759 115.349 114.554 0.060 0.000 2.812 383 T HA -0.153 4.194 4.350 -0.005 0.000 0.264 383 T C 1.248 175.984 174.700 0.059 0.000 1.042 383 T CA 0.974 63.102 62.100 0.048 0.000 1.140 383 T CB -0.439 68.453 68.868 0.040 0.000 0.870 383 T HN 0.427 nan 8.240 nan 0.000 0.445 384 W N 2.215 123.459 121.300 -0.093 0.000 2.358 384 W HA -0.139 4.520 4.660 -0.002 0.000 0.303 384 W C 2.464 178.969 176.519 -0.023 0.000 1.208 384 W CA 1.282 58.560 57.345 -0.112 0.000 1.274 384 W CB -0.482 28.804 29.460 -0.290 0.000 1.138 384 W HN 0.299 nan 8.180 nan 0.000 0.515 385 A N 0.333 123.241 122.820 0.146 0.000 1.940 385 A HA -0.278 4.039 4.320 -0.005 0.000 0.219 385 A C 1.772 179.358 177.584 0.004 0.000 1.176 385 A CA 2.238 54.321 52.037 0.075 0.000 0.631 385 A CB -1.167 17.907 19.000 0.123 0.000 0.814 385 A HN 0.294 nan 8.150 nan 0.000 0.446 386 D N -0.623 119.778 120.400 0.001 0.000 2.144 386 D HA -0.105 4.533 4.640 -0.005 0.000 0.200 386 D C 1.814 178.062 176.300 -0.086 0.000 0.978 386 D CA 1.042 55.037 54.000 -0.009 0.000 0.833 386 D CB -0.207 40.578 40.800 -0.024 0.000 0.961 386 D HN 0.290 nan 8.370 nan 0.000 0.470 387 L N 0.416 121.520 121.223 -0.199 0.000 2.046 387 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 387 L C 1.926 178.607 176.870 -0.315 0.000 1.077 387 L CA 1.458 56.120 54.840 -0.297 0.000 0.747 387 L CB -0.212 41.563 42.059 -0.474 0.000 0.896 387 L HN 0.089 nan 8.230 nan 0.000 0.432 388 V N -3.142 116.542 119.914 -0.384 0.000 3.177 388 V HA 0.185 4.302 4.120 -0.005 0.000 0.342 388 V C 0.941 176.959 176.094 -0.127 0.000 1.379 388 V CA -0.702 61.428 62.300 -0.284 0.000 1.191 388 V CB -1.435 30.164 31.823 -0.374 0.000 1.167 388 V HN 0.366 nan 8.190 nan 0.000 0.471 389 H N 4.125 123.103 119.070 -0.153 0.000 3.140 389 H HA 0.094 4.646 4.556 -0.007 0.000 0.316 389 H C -1.858 173.424 175.328 -0.077 0.000 0.986 389 H CA 0.263 56.255 56.048 -0.094 0.000 1.397 389 H CB 1.789 31.504 29.762 -0.078 0.000 1.377 389 H HN 0.385 nan 8.280 nan 0.000 0.585 390 P HA 0.120 nan 4.420 nan 0.000 0.262 390 P C 0.143 177.258 177.300 -0.308 0.000 1.651 390 P CA -0.253 62.415 63.100 -0.720 0.000 1.119 390 P CB 0.391 31.638 31.700 -0.756 0.000 1.552 391 D N 1.276 121.565 120.400 -0.185 0.000 2.221 391 D HA -0.108 4.529 4.640 -0.005 0.000 0.204 391 D C 1.520 177.760 176.300 -0.099 0.000 0.982 391 D CA 1.223 55.154 54.000 -0.116 0.000 0.857 391 D CB -0.196 40.559 40.800 -0.075 0.000 0.934 391 D HN 0.252 nan 8.370 nan 0.000 0.475 392 A N 0.350 123.126 122.820 -0.074 0.000 2.379 392 A HA 0.050 4.367 4.320 -0.005 0.000 0.236 392 A C 1.833 179.366 177.584 -0.086 0.000 1.272 392 A CA -0.045 51.970 52.037 -0.037 0.000 0.886 392 A CB 0.123 19.231 19.000 0.179 0.000 0.962 392 A HN -0.057 nan 8.150 nan 0.000 0.504 393 Q N 1.015 120.746 119.800 -0.115 0.000 2.096 393 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 393 Q C 1.085 177.026 176.000 -0.099 0.000 0.982 393 Q CA 2.295 58.038 55.803 -0.100 0.000 0.850 393 Q CB -0.175 28.493 28.738 -0.118 0.000 0.901 393 Q HN 0.620 nan 8.270 nan 0.000 0.422 394 D N -0.454 119.873 120.400 -0.123 0.000 2.144 394 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 394 D C 1.855 178.055 176.300 -0.166 0.000 0.984 394 D CA 1.098 55.028 54.000 -0.116 0.000 0.834 394 D CB -0.052 40.685 40.800 -0.106 0.000 0.955 394 D HN 0.383 nan 8.370 nan 0.000 0.465 395 I N 0.351 120.743 120.570 -0.297 0.000 2.252 395 I HA -0.223 3.945 4.170 -0.005 0.000 0.245 395 I C 2.346 178.272 176.117 -0.318 0.000 1.102 395 I CA 0.426 61.455 61.300 -0.452 0.000 1.385 395 I CB -0.059 37.443 38.000 -0.831 0.000 1.064 395 I HN -0.024 nan 8.210 nan 0.000 0.414 396 L N 0.785 121.885 121.223 -0.206 0.000 2.093 396 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 396 L C 1.914 178.758 176.870 -0.043 0.000 1.085 396 L CA 1.930 56.700 54.840 -0.115 0.000 0.755 396 L CB -0.721 41.312 42.059 -0.042 0.000 0.904 396 L HN 0.170 nan 8.230 nan 0.000 0.435 397 D N -1.274 119.102 120.400 -0.039 0.000 2.117 397 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 397 D C 2.054 178.362 176.300 0.013 0.000 0.987 397 D CA 1.824 55.825 54.000 0.002 0.000 0.829 397 D CB -0.223 40.573 40.800 -0.007 0.000 0.961 397 D HN 0.327 nan 8.370 nan 0.000 0.460 398 T N 1.236 115.781 114.554 -0.015 0.000 2.777 398 T HA -0.125 4.222 4.350 -0.005 0.000 0.266 398 T C 1.908 176.622 174.700 0.023 0.000 1.040 398 T CA 0.456 62.564 62.100 0.015 0.000 1.141 398 T CB -0.306 68.576 68.868 0.023 0.000 0.868 398 T HN 0.029 nan 8.240 nan 0.000 0.444 399 L N 1.562 122.764 121.223 -0.035 0.000 2.012 399 L HA -0.081 4.256 4.340 -0.005 0.000 0.210 399 L C 2.234 179.163 176.870 0.099 0.000 1.073 399 L CA 1.847 56.675 54.840 -0.020 0.000 0.748 399 L CB -0.660 41.344 42.059 -0.093 0.000 0.891 399 L HN 0.262 nan 8.230 nan 0.000 0.431 400 E N -0.767 119.503 120.200 0.117 0.000 2.106 400 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 400 E C 1.765 178.446 176.600 0.136 0.000 0.984 400 E CA 1.126 57.608 56.400 0.136 0.000 0.806 400 E CB -0.128 29.650 29.700 0.129 0.000 0.750 400 E HN 0.548 nan 8.360 nan 0.000 0.458 401 D N 0.603 121.078 120.400 0.125 0.000 2.117 401 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 401 D C 1.613 178.046 176.300 0.222 0.000 0.987 401 D CA 0.834 54.920 54.000 0.142 0.000 0.829 401 D CB -0.272 40.590 40.800 0.104 0.000 0.961 401 D HN 0.078 nan 8.370 nan 0.000 0.460 402 N N 0.470 119.321 118.700 0.252 0.000 2.216 402 N HA -0.105 4.632 4.740 -0.005 0.000 0.183 402 N C 1.749 177.579 175.510 0.533 0.000 1.017 402 N CA 0.363 53.664 53.050 0.420 0.000 0.861 402 N CB -0.170 38.605 38.487 0.481 0.000 0.986 402 N HN 0.129 nan 8.380 nan 0.000 0.428 403 R N 1.646 122.370 120.500 0.373 0.000 2.081 403 R HA -0.097 4.240 4.340 -0.005 0.000 0.235 403 R C 1.800 178.268 176.300 0.280 0.000 1.131 403 R CA 1.245 57.538 56.100 0.322 0.000 0.960 403 R CB -0.246 30.168 30.300 0.191 0.000 0.856 403 R HN 0.399 nan 8.270 nan 0.000 0.436 404 E N -0.934 119.404 120.200 0.231 0.000 2.077 404 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 404 E C 1.797 178.514 176.600 0.194 0.000 0.989 404 E CA 1.432 57.937 56.400 0.175 0.000 0.800 404 E CB -0.376 29.412 29.700 0.147 0.000 0.746 404 E HN 0.448 nan 8.360 nan 0.000 0.452 405 W N 0.071 121.426 121.300 0.093 0.000 2.379 405 W HA -0.206 4.451 4.660 -0.005 0.000 0.307 405 W C 1.761 178.288 176.519 0.013 0.000 1.200 405 W CA 1.636 58.996 57.345 0.025 0.000 1.297 405 W CB -0.557 28.891 29.460 -0.020 0.000 1.140 405 W HN 0.119 nan 8.180 nan 0.000 0.507 406 Y N 0.756 121.178 120.300 0.204 0.000 2.207 406 Y HA -0.316 4.231 4.550 -0.005 0.000 0.287 406 Y C 2.700 178.518 175.900 -0.137 0.000 1.156 406 Y CA 2.433 60.517 58.100 -0.026 0.000 1.182 406 Y CB -1.116 37.460 38.460 0.193 0.000 0.979 406 Y HN 0.067 nan 8.280 nan 0.000 0.521 407 Q N 0.293 120.159 119.800 0.110 0.000 2.124 407 Q HA -0.162 4.176 4.340 -0.005 0.000 0.202 407 Q C 2.318 178.279 176.000 -0.065 0.000 0.977 407 Q CA 2.006 57.833 55.803 0.040 0.000 0.850 407 Q CB -0.501 28.275 28.738 0.064 0.000 0.901 407 Q HN 0.430 nan 8.270 nan 0.000 0.429 408 S N -1.321 114.288 115.700 -0.151 0.000 2.447 408 S HA -0.126 4.342 4.470 -0.005 0.000 0.233 408 S C 1.819 176.247 174.600 -0.286 0.000 1.006 408 S CA 1.295 59.373 58.200 -0.203 0.000 0.957 408 S CB -0.881 62.191 63.200 -0.214 0.000 0.773 408 S HN 0.580 nan 8.310 nan 0.000 0.507 409 T N -0.439 113.868 114.554 -0.411 0.000 3.113 409 T HA 0.319 4.667 4.350 -0.005 0.000 0.256 409 T C 0.564 175.161 174.700 -0.172 0.000 1.131 409 T CA -0.155 61.722 62.100 -0.373 0.000 1.074 409 T CB -0.728 67.811 68.868 -0.549 0.000 0.944 409 T HN 0.458 nan 8.240 nan 0.000 0.516 410 I N 3.429 123.934 120.570 -0.109 0.000 2.312 410 I HA 0.340 4.507 4.170 -0.005 0.000 0.291 410 I C -1.810 174.281 176.117 -0.043 0.000 1.031 410 I CA -2.445 58.828 61.300 -0.046 0.000 1.293 410 I CB 0.875 38.871 38.000 -0.007 0.000 1.403 410 I HN 0.093 nan 8.210 nan 0.000 0.484 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 411 P CB 0.000 31.688 31.700 -0.021 0.000 0.726