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 1b8v_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTPMRVAVTG AAGQICYSLL FRIANGDMLG KDQPVILQLL EIPNEKAQKA DATA SEQUENCE LQGVMMEIDD CAFPLLAGMT AHADPMTAFK DADVALLVGA RPRGPGMERK DATA SEQUENCE DLLEANAQIF TVQGKAIDAV ASRNIKVLVV GNPANTNAYI AMKSAPSLPA DATA SEQUENCE KNFTAMLRLD HNRALSQIAA KTGKPVSSIE KLFVWGNHSP TMYADYRYAQ DATA SEQUENCE IDGASVKDMI NDDAWNRDTF LPTVGKRGAA IIDARGVSSA ASAANAAIDH DATA SEQUENCE IHDWVLGTAG KWTTMGIPSD GSYGIPEGVI FGFPVTTENG EYKIVQGLSI DATA SEQUENCE DAFSQERINV TLNELLEEQN GVQHLLG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.015 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 4 T N 2.912 117.455 114.554 -0.018 0.000 2.867 4 T HA 0.165 4.515 4.350 0.000 0.000 0.297 4 T C -1.990 172.697 174.700 -0.023 0.000 0.989 4 T CA -0.811 61.277 62.100 -0.019 0.000 1.159 4 T CB 0.018 68.873 68.868 -0.020 0.000 0.928 4 T HN 0.352 nan 8.240 nan 0.000 0.538 5 P HA 0.097 nan 4.420 nan 0.000 0.266 5 P C -0.577 176.706 177.300 -0.028 0.000 1.195 5 P CA -0.016 63.071 63.100 -0.022 0.000 0.768 5 P CB 0.476 32.167 31.700 -0.015 0.000 0.838 6 M N 2.935 122.515 119.600 -0.034 0.000 2.300 6 M HA 0.314 4.794 4.480 0.000 0.000 0.348 6 M C 0.826 177.106 176.300 -0.034 0.000 1.151 6 M CA -0.460 54.815 55.300 -0.041 0.000 1.046 6 M CB 1.597 34.164 32.600 -0.055 0.000 1.647 6 M HN 0.146 nan 8.290 nan 0.000 0.451 7 R N 1.913 122.395 120.500 -0.030 0.000 2.221 7 R HA 0.487 4.827 4.340 0.000 0.000 0.327 7 R C -1.171 175.118 176.300 -0.018 0.000 1.033 7 R CA -0.525 55.564 56.100 -0.019 0.000 0.887 7 R CB 0.569 30.862 30.300 -0.012 0.000 1.057 7 R HN 0.405 nan 8.270 nan 0.000 0.455 8 V N 2.687 122.593 119.914 -0.014 0.000 2.378 8 V HA 0.427 4.547 4.120 0.000 0.000 0.288 8 V C 0.074 176.176 176.094 0.013 0.000 1.016 8 V CA -0.848 61.449 62.300 -0.005 0.000 0.840 8 V CB 1.503 33.315 31.823 -0.019 0.000 0.994 8 V HN 0.891 nan 8.190 nan 0.000 0.431 9 A N 5.164 128.016 122.820 0.053 0.000 2.290 9 A HA 0.835 5.155 4.320 0.000 0.000 0.310 9 A C -0.613 177.028 177.584 0.094 0.000 1.202 9 A CA -0.431 51.648 52.037 0.069 0.000 0.837 9 A CB 1.058 20.179 19.000 0.202 0.000 1.139 9 A HN 0.714 nan 8.150 nan 0.000 0.509 10 V N 2.736 122.674 119.914 0.039 0.000 2.577 10 V HA 0.527 4.647 4.120 0.000 0.000 0.303 10 V C 0.461 176.572 176.094 0.028 0.000 1.042 10 V CA -0.249 62.083 62.300 0.053 0.000 0.872 10 V CB 1.753 33.592 31.823 0.026 0.000 0.998 10 V HN 1.110 nan 8.190 nan 0.000 0.423 11 T N 0.332 114.924 114.554 0.065 0.000 2.902 11 T HA 0.611 4.961 4.350 0.000 0.000 0.280 11 T C 1.060 175.784 174.700 0.040 0.000 0.992 11 T CA 0.262 62.381 62.100 0.032 0.000 1.015 11 T CB 1.478 70.383 68.868 0.062 0.000 1.044 11 T HN 2.081 nan 8.240 nan 0.000 0.520 12 G N 0.110 108.925 108.800 0.024 0.000 2.225 12 G HA2 -0.117 3.843 3.960 0.000 0.000 0.267 12 G HA3 -0.117 3.843 3.960 0.000 0.000 0.267 12 G C 1.025 175.954 174.900 0.048 0.000 1.024 12 G CA 0.267 45.390 45.100 0.039 0.000 0.784 12 G HN 1.520 nan 8.290 nan 0.000 0.507 13 A N -0.640 122.201 122.820 0.035 0.000 2.076 13 A HA 0.318 4.638 4.320 0.000 0.000 0.220 13 A C 2.521 180.145 177.584 0.067 0.000 1.160 13 A CA 2.109 54.171 52.037 0.043 0.000 0.653 13 A CB -0.277 18.735 19.000 0.019 0.000 0.801 13 A HN 1.870 nan 8.150 nan 0.000 0.455 14 A N -0.733 122.121 122.820 0.057 0.000 2.345 14 A HA 0.513 4.833 4.320 0.000 0.000 0.225 14 A C 1.214 178.837 177.584 0.065 0.000 1.243 14 A CA 0.565 52.641 52.037 0.064 0.000 0.875 14 A CB -0.630 18.391 19.000 0.036 0.000 0.929 14 A HN 0.642 nan 8.150 nan 0.000 0.502 15 G N -1.992 106.855 108.800 0.077 0.000 2.557 15 G HA2 0.377 4.337 3.960 0.000 0.000 0.292 15 G HA3 0.377 4.337 3.960 0.000 0.000 0.292 15 G C 0.540 175.507 174.900 0.112 0.000 1.237 15 G CA -0.248 44.897 45.100 0.075 0.000 0.978 15 G HN 0.099 nan 8.290 nan 0.000 0.498 16 Q N -0.526 119.330 119.800 0.094 0.000 2.020 16 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 16 Q C 2.730 178.832 176.000 0.169 0.000 0.982 16 Q CA 1.156 57.034 55.803 0.126 0.000 0.838 16 Q CB -0.432 28.355 28.738 0.083 0.000 0.899 16 Q HN 0.667 nan 8.270 nan 0.000 0.423 17 I N 0.171 120.817 120.570 0.126 0.000 2.194 17 I HA -0.342 3.828 4.170 0.000 0.000 0.246 17 I C 2.409 178.608 176.117 0.137 0.000 1.093 17 I CA 0.958 62.329 61.300 0.117 0.000 1.355 17 I CB -0.323 37.730 38.000 0.088 0.000 1.046 17 I HN 0.185 nan 8.210 nan 0.000 0.413 18 C N -0.485 118.900 119.300 0.143 0.000 2.432 18 C HA -0.188 4.272 4.460 0.000 0.000 0.280 18 C C 2.728 177.846 174.990 0.214 0.000 1.353 18 C CA 0.274 59.375 59.018 0.138 0.000 1.766 18 C CB -1.066 26.738 27.740 0.108 0.000 1.924 18 C HN 0.504 nan 8.230 nan 0.000 0.509 19 Y N 1.776 122.168 120.300 0.154 0.000 2.274 19 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 19 Y C 2.490 178.586 175.900 0.327 0.000 1.145 19 Y CA 1.817 60.073 58.100 0.261 0.000 1.203 19 Y CB -0.159 38.406 38.460 0.176 0.000 0.984 19 Y HN 0.282 nan 8.280 nan 0.000 0.533 20 S N -0.878 114.945 115.700 0.205 0.000 2.470 20 S HA -0.012 4.458 4.470 0.000 0.000 0.222 20 S C 1.708 176.389 174.600 0.136 0.000 1.024 20 S CA 0.554 58.826 58.200 0.120 0.000 0.931 20 S CB -0.171 63.092 63.200 0.103 0.000 0.791 20 S HN 0.357 nan 8.310 nan 0.000 0.513 21 L N 2.295 123.592 121.223 0.123 0.000 2.023 21 L HA 0.165 4.505 4.340 0.000 0.000 0.205 21 L C 1.909 178.793 176.870 0.023 0.000 1.073 21 L CA 1.535 56.418 54.840 0.071 0.000 0.745 21 L CB -0.676 41.418 42.059 0.058 0.000 0.900 21 L HN 0.226 nan 8.230 nan 0.000 0.435 22 L N -1.266 119.940 121.223 -0.030 0.000 2.043 22 L HA -0.273 4.068 4.340 0.000 0.000 0.212 22 L C 2.505 179.186 176.870 -0.315 0.000 1.075 22 L CA 1.603 56.319 54.840 -0.207 0.000 0.752 22 L CB -0.839 41.020 42.059 -0.333 0.000 0.891 22 L HN 0.220 nan 8.230 nan 0.000 0.432 23 F N -0.146 119.749 119.950 -0.093 0.000 2.234 23 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 23 F C 2.719 178.374 175.800 -0.242 0.000 1.087 23 F CA 1.076 59.019 58.000 -0.094 0.000 1.340 23 F CB -0.417 38.596 39.000 0.022 0.000 1.031 23 F HN -0.083 nan 8.300 nan 0.000 0.500 24 R N 0.056 120.564 120.500 0.014 0.000 2.119 24 R HA -0.004 4.336 4.340 0.000 0.000 0.222 24 R C 2.171 178.397 176.300 -0.122 0.000 1.088 24 R CA 1.058 57.133 56.100 -0.041 0.000 0.984 24 R CB -0.384 29.925 30.300 0.015 0.000 0.884 24 R HN 0.337 nan 8.270 nan 0.000 0.447 25 I N 0.596 121.083 120.570 -0.138 0.000 2.202 25 I HA -0.194 3.976 4.170 0.000 0.000 0.242 25 I C 2.538 178.510 176.117 -0.243 0.000 1.091 25 I CA 1.134 62.352 61.300 -0.137 0.000 1.368 25 I CB -0.413 37.523 38.000 -0.107 0.000 1.058 25 I HN 0.128 nan 8.210 nan 0.000 0.410 26 A N 0.410 122.982 122.820 -0.413 0.000 2.019 26 A HA -0.246 4.075 4.320 0.000 0.000 0.219 26 A C 2.080 179.174 177.584 -0.816 0.000 1.164 26 A CA 1.807 53.471 52.037 -0.622 0.000 0.644 26 A CB -0.954 17.546 19.000 -0.834 0.000 0.805 26 A HN 0.556 nan 8.150 nan 0.000 0.449 27 N N -0.867 117.361 118.700 -0.787 0.000 2.494 27 N HA 0.055 4.795 4.740 0.000 0.000 0.182 27 N C 1.010 176.432 175.510 -0.148 0.000 1.076 27 N CA 0.847 53.648 53.050 -0.415 0.000 0.908 27 N CB -0.026 38.353 38.487 -0.181 0.000 0.967 27 N HN 0.539 nan 8.380 nan 0.000 0.449 28 G N 1.053 109.765 108.800 -0.147 0.000 2.131 28 G HA2 -0.183 3.777 3.960 0.000 0.000 0.223 28 G HA3 -0.183 3.777 3.960 0.000 0.000 0.223 28 G C 0.177 175.074 174.900 -0.005 0.000 0.990 28 G CA 0.282 45.348 45.100 -0.057 0.000 0.671 28 G HN 0.372 nan 8.290 nan 0.000 0.521 29 D N -0.442 119.952 120.400 -0.010 0.000 2.234 29 D HA 0.075 4.715 4.640 0.000 0.000 0.205 29 D C 2.273 178.639 176.300 0.110 0.000 0.962 29 D CA 1.165 55.186 54.000 0.035 0.000 0.855 29 D CB -0.101 40.702 40.800 0.006 0.000 0.951 29 D HN 0.551 nan 8.370 nan 0.000 0.500 30 M N -0.534 119.113 119.600 0.077 0.000 2.160 30 M HA 0.037 4.517 4.480 0.000 0.000 0.264 30 M C 0.993 177.349 176.300 0.093 0.000 1.073 30 M CA 1.302 56.671 55.300 0.114 0.000 1.142 30 M CB 0.351 32.982 32.600 0.052 0.000 1.358 30 M HN -0.089 nan 8.290 nan 0.000 0.422 31 L N -0.232 121.006 121.223 0.025 0.000 2.858 31 L HA 0.462 4.803 4.340 0.000 0.000 0.251 31 L C 0.234 177.082 176.870 -0.036 0.000 1.149 31 L CA -0.161 54.659 54.840 -0.034 0.000 0.955 31 L CB 0.688 42.717 42.059 -0.051 0.000 1.289 31 L HN 0.474 nan 8.230 nan 0.000 0.542 32 G N 0.158 108.966 108.800 0.014 0.000 2.640 32 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 32 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 32 G C -0.028 174.881 174.900 0.014 0.000 1.229 32 G CA -0.828 44.282 45.100 0.017 0.000 0.796 32 G HN -0.131 nan 8.290 nan 0.000 0.654 33 K N 0.206 120.621 120.400 0.024 0.000 2.442 33 K HA -0.018 4.303 4.320 0.000 0.000 0.198 33 K C 1.598 178.205 176.600 0.013 0.000 1.042 33 K CA 1.597 57.897 56.287 0.020 0.000 0.958 33 K CB 0.096 32.614 32.500 0.030 0.000 0.766 33 K HN 0.756 nan 8.250 nan 0.000 0.474 34 D N -0.879 119.525 120.400 0.006 0.000 2.395 34 D HA -0.034 4.606 4.640 0.000 0.000 0.213 34 D C 0.193 176.489 176.300 -0.007 0.000 1.110 34 D CA -0.109 53.891 54.000 0.001 0.000 0.835 34 D CB 0.061 40.861 40.800 -0.000 0.000 0.965 34 D HN -0.154 nan 8.370 nan 0.000 0.505 35 Q N 1.596 121.388 119.800 -0.013 0.000 2.400 35 Q HA 0.402 4.742 4.340 0.000 0.000 0.255 35 Q C -2.765 173.221 176.000 -0.023 0.000 1.008 35 Q CA -2.154 53.635 55.803 -0.022 0.000 0.841 35 Q CB 1.781 30.499 28.738 -0.033 0.000 1.220 35 Q HN -0.104 nan 8.270 nan 0.000 0.474 36 P HA 0.078 nan 4.420 nan 0.000 0.271 36 P C -1.190 176.095 177.300 -0.025 0.000 1.218 36 P CA -0.287 62.804 63.100 -0.016 0.000 0.780 36 P CB 0.846 32.541 31.700 -0.008 0.000 0.901 37 V N 0.796 120.693 119.914 -0.029 0.000 2.823 37 V HA 0.632 4.752 4.120 0.000 0.000 0.312 37 V C -0.652 175.426 176.094 -0.027 0.000 1.072 37 V CA -0.889 61.390 62.300 -0.036 0.000 0.937 37 V CB 2.073 33.863 31.823 -0.055 0.000 1.013 37 V HN 0.286 nan 8.190 nan 0.000 0.430 38 I N 3.932 124.488 120.570 -0.023 0.000 2.406 38 I HA 0.469 4.639 4.170 0.000 0.000 0.290 38 I C -0.701 175.408 176.117 -0.014 0.000 0.999 38 I CA -0.543 60.750 61.300 -0.012 0.000 1.124 38 I CB 1.879 39.876 38.000 -0.004 0.000 1.289 38 I HN 0.479 nan 8.210 nan 0.000 0.441 39 L N 6.854 128.069 121.223 -0.013 0.000 2.287 39 L HA 0.432 4.772 4.340 0.000 0.000 0.287 39 L C -0.453 176.429 176.870 0.020 0.000 1.022 39 L CA -0.515 54.317 54.840 -0.013 0.000 0.814 39 L CB 1.146 43.181 42.059 -0.041 0.000 1.217 39 L HN 0.532 nan 8.230 nan 0.000 0.420 40 Q N 5.370 125.188 119.800 0.030 0.000 2.425 40 Q HA 0.486 4.826 4.340 0.000 0.000 0.254 40 Q C -1.107 174.926 176.000 0.056 0.000 1.032 40 Q CA -0.378 55.481 55.803 0.094 0.000 0.798 40 Q CB 1.890 30.625 28.738 -0.006 0.000 1.210 40 Q HN 0.553 nan 8.270 nan 0.000 0.491 41 L N 3.125 124.411 121.223 0.106 0.000 2.312 41 L HA 0.512 4.852 4.340 0.000 0.000 0.281 41 L C -0.574 176.332 176.870 0.060 0.000 1.070 41 L CA -0.841 54.025 54.840 0.043 0.000 0.805 41 L CB 0.602 42.665 42.059 0.007 0.000 1.174 41 L HN 0.378 nan 8.230 nan 0.000 0.434 42 L N 3.034 124.242 121.223 -0.025 0.000 2.365 42 L HA 0.671 5.011 4.340 0.000 0.000 0.273 42 L C -0.624 176.225 176.870 -0.037 0.000 1.000 42 L CA 0.101 54.906 54.840 -0.058 0.000 0.819 42 L CB 1.655 43.590 42.059 -0.206 0.000 1.284 42 L HN 0.494 nan 8.230 nan 0.000 0.418 43 E N 2.798 122.981 120.200 -0.027 0.000 2.446 43 E HA 0.444 4.794 4.350 0.000 0.000 0.276 43 E C -0.952 175.636 176.600 -0.020 0.000 0.969 43 E CA -0.658 55.732 56.400 -0.016 0.000 0.800 43 E CB 2.100 31.797 29.700 -0.006 0.000 1.341 43 E HN 0.698 nan 8.360 nan 0.000 0.460 44 I N -0.394 120.168 120.570 -0.013 0.000 2.892 44 I HA 0.167 4.337 4.170 0.000 0.000 0.287 44 I C -1.215 174.896 176.117 -0.010 0.000 1.205 44 I CA -1.214 60.079 61.300 -0.012 0.000 1.409 44 I CB 0.245 38.242 38.000 -0.005 0.000 1.367 44 I HN 0.242 nan 8.210 nan 0.000 0.597 45 P HA -0.161 nan 4.420 nan 0.000 0.221 45 P C -0.037 177.260 177.300 -0.006 0.000 1.145 45 P CA 1.021 64.116 63.100 -0.008 0.000 0.795 45 P CB -0.190 31.506 31.700 -0.006 0.000 0.775 46 N N 1.434 120.132 118.700 -0.004 0.000 2.357 46 N HA -0.097 4.644 4.740 0.000 0.000 0.257 46 N C 1.350 176.857 175.510 -0.004 0.000 1.250 46 N CA 0.289 53.338 53.050 -0.002 0.000 0.862 46 N CB 0.800 39.287 38.487 0.000 0.000 1.066 46 N HN 0.277 nan 8.380 nan 0.000 0.468 47 E N 3.317 123.515 120.200 -0.004 0.000 2.086 47 E HA -0.306 4.044 4.350 0.000 0.000 0.200 47 E C 1.659 178.257 176.600 -0.004 0.000 1.012 47 E CA 1.595 57.993 56.400 -0.004 0.000 0.812 47 E CB 0.111 29.809 29.700 -0.004 0.000 0.743 47 E HN 0.524 nan 8.360 nan 0.000 0.453 48 K N -0.180 120.219 120.400 -0.002 0.000 2.032 48 K HA -0.172 4.148 4.320 0.000 0.000 0.209 48 K C 2.065 178.664 176.600 -0.001 0.000 1.048 48 K CA 1.357 57.643 56.287 -0.002 0.000 0.927 48 K CB -0.236 32.263 32.500 -0.001 0.000 0.712 48 K HN 0.198 nan 8.250 nan 0.000 0.441 49 A N 0.785 123.605 122.820 -0.000 0.000 1.930 49 A HA -0.146 4.174 4.320 0.000 0.000 0.217 49 A C 2.043 179.628 177.584 0.001 0.000 1.175 49 A CA 1.138 53.176 52.037 0.002 0.000 0.627 49 A CB -0.368 18.634 19.000 0.003 0.000 0.815 49 A HN 0.359 nan 8.150 nan 0.000 0.443 50 Q N -0.382 119.416 119.800 -0.004 0.000 2.119 50 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 50 Q C 1.990 177.986 176.000 -0.007 0.000 0.972 50 Q CA 1.632 57.429 55.803 -0.009 0.000 0.847 50 Q CB -0.261 28.468 28.738 -0.014 0.000 0.903 50 Q HN 0.776 nan 8.270 nan 0.000 0.433 51 K N 0.195 120.593 120.400 -0.004 0.000 2.103 51 K HA -0.012 4.308 4.320 0.000 0.000 0.204 51 K C 1.946 178.550 176.600 0.006 0.000 1.052 51 K CA 0.882 57.168 56.287 -0.001 0.000 0.945 51 K CB 0.054 32.553 32.500 -0.001 0.000 0.722 51 K HN 0.112 nan 8.250 nan 0.000 0.443 52 A N 1.065 123.890 122.820 0.007 0.000 1.930 52 A HA -0.125 4.195 4.320 0.000 0.000 0.217 52 A C 1.954 179.556 177.584 0.030 0.000 1.175 52 A CA 1.044 53.090 52.037 0.014 0.000 0.627 52 A CB -0.494 18.509 19.000 0.006 0.000 0.815 52 A HN 0.358 nan 8.150 nan 0.000 0.443 53 L N -0.552 120.684 121.223 0.022 0.000 2.131 53 L HA -0.141 4.199 4.340 0.000 0.000 0.210 53 L C 2.307 179.189 176.870 0.021 0.000 1.092 53 L CA 2.504 57.359 54.840 0.025 0.000 0.759 53 L CB -0.644 41.419 42.059 0.006 0.000 0.903 53 L HN 0.447 nan 8.230 nan 0.000 0.435 54 Q N -0.295 119.512 119.800 0.012 0.000 2.119 54 Q HA -0.030 4.310 4.340 0.000 0.000 0.201 54 Q C 2.137 178.156 176.000 0.032 0.000 0.972 54 Q CA 1.827 57.636 55.803 0.009 0.000 0.847 54 Q CB -0.847 27.891 28.738 0.001 0.000 0.903 54 Q HN 0.495 nan 8.270 nan 0.000 0.433 55 G N -0.484 108.343 108.800 0.044 0.000 2.418 55 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 55 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 55 G C 1.421 176.394 174.900 0.121 0.000 1.158 55 G CA 1.050 46.191 45.100 0.069 0.000 0.771 55 G HN 0.306 nan 8.290 nan 0.000 0.545 56 V N 1.019 121.018 119.914 0.142 0.000 2.407 56 V HA -0.200 3.920 4.120 0.000 0.000 0.248 56 V C 2.877 179.047 176.094 0.127 0.000 1.055 56 V CA 2.024 64.457 62.300 0.221 0.000 1.049 56 V CB -0.416 31.534 31.823 0.212 0.000 0.662 56 V HN 0.371 nan 8.190 nan 0.000 0.455 57 M N -1.312 118.323 119.600 0.058 0.000 2.159 57 M HA -0.190 4.290 4.480 0.000 0.000 0.263 57 M C 2.283 178.610 176.300 0.046 0.000 1.063 57 M CA 1.915 57.226 55.300 0.019 0.000 1.110 57 M CB -0.393 32.207 32.600 -0.000 0.000 1.374 57 M HN 0.282 nan 8.290 nan 0.000 0.411 58 M N -0.328 119.311 119.600 0.064 0.000 2.108 58 M HA -0.220 4.260 4.480 0.000 0.000 0.261 58 M C 1.940 178.298 176.300 0.097 0.000 1.066 58 M CA 1.688 57.026 55.300 0.065 0.000 1.107 58 M CB -0.558 32.078 32.600 0.060 0.000 1.356 58 M HN 0.254 nan 8.290 nan 0.000 0.406 59 E N 0.437 120.735 120.200 0.164 0.000 2.110 59 E HA -0.171 4.179 4.350 0.000 0.000 0.193 59 E C 1.935 178.706 176.600 0.285 0.000 0.988 59 E CA 1.209 57.757 56.400 0.247 0.000 0.804 59 E CB -0.204 29.744 29.700 0.413 0.000 0.745 59 E HN 0.564 nan 8.360 nan 0.000 0.458 60 I N 1.600 122.288 120.570 0.198 0.000 2.286 60 I HA -0.247 3.923 4.170 0.000 0.000 0.248 60 I C 1.848 178.029 176.117 0.106 0.000 1.115 60 I CA 0.959 62.335 61.300 0.128 0.000 1.392 60 I CB -0.238 37.718 38.000 -0.072 0.000 1.065 60 I HN -0.016 nan 8.210 nan 0.000 0.418 61 D N 0.853 121.290 120.400 0.062 0.000 2.144 61 D HA -0.153 4.487 4.640 0.000 0.000 0.200 61 D C 1.477 177.769 176.300 -0.013 0.000 0.978 61 D CA 1.141 55.157 54.000 0.027 0.000 0.833 61 D CB -0.344 40.469 40.800 0.022 0.000 0.961 61 D HN 0.279 nan 8.370 nan 0.000 0.470 62 D N -0.637 119.765 120.400 0.003 0.000 2.378 62 D HA -0.042 4.598 4.640 0.000 0.000 0.227 62 D C 1.230 177.469 176.300 -0.101 0.000 1.012 62 D CA 0.174 54.158 54.000 -0.027 0.000 0.905 62 D CB -0.166 40.639 40.800 0.010 0.000 0.895 62 D HN 0.230 nan 8.370 nan 0.000 0.532 63 C N -0.066 119.110 119.300 -0.207 0.000 2.780 63 C HA 0.481 4.941 4.460 0.000 0.000 0.267 63 C C 1.364 176.010 174.990 -0.573 0.000 1.266 63 C CA -0.070 58.649 59.018 -0.498 0.000 1.709 63 C CB -0.894 26.260 27.740 -0.978 0.000 1.975 63 C HN 0.436 nan 8.230 nan 0.000 0.582 64 A N 0.472 123.098 122.820 -0.323 0.000 2.560 64 A HA -0.233 4.088 4.320 0.000 0.000 0.299 64 A C -0.107 177.388 177.584 -0.149 0.000 1.484 64 A CA 0.429 52.359 52.037 -0.179 0.000 0.749 64 A CB -2.352 16.579 19.000 -0.116 0.000 1.072 64 A HN 0.498 nan 8.150 nan 0.000 0.426 65 F N 0.569 120.533 119.950 0.024 0.000 2.502 65 F HA 0.294 4.821 4.527 0.000 0.000 0.371 65 F C 0.109 175.915 175.800 0.010 0.000 1.083 65 F CA -0.908 57.104 58.000 0.019 0.000 1.174 65 F CB 0.379 39.388 39.000 0.015 0.000 1.096 65 F HN 0.248 nan 8.300 nan 0.000 0.545 66 P HA -0.152 nan 4.420 nan 0.000 0.220 66 P C 1.410 178.763 177.300 0.089 0.000 1.148 66 P CA 1.348 64.512 63.100 0.108 0.000 0.803 66 P CB 0.380 32.130 31.700 0.083 0.000 0.782 67 L N -1.480 119.800 121.223 0.095 0.000 2.418 67 L HA 0.045 4.386 4.340 0.000 0.000 0.218 67 L C 1.289 178.175 176.870 0.027 0.000 1.125 67 L CA -0.246 54.618 54.840 0.040 0.000 0.835 67 L CB -0.452 41.609 42.059 0.003 0.000 0.953 67 L HN -0.018 nan 8.230 nan 0.000 0.454 68 L N 0.939 122.200 121.223 0.063 0.000 2.515 68 L HA 0.102 4.442 4.340 0.000 0.000 0.281 68 L C 1.237 178.127 176.870 0.034 0.000 1.131 68 L CA 0.255 55.121 54.840 0.043 0.000 0.905 68 L CB 0.748 42.865 42.059 0.096 0.000 1.246 68 L HN -0.011 nan 8.230 nan 0.000 0.463 69 A N 3.593 126.421 122.820 0.013 0.000 2.169 69 A HA 0.588 4.908 4.320 0.000 0.000 0.212 69 A C 0.957 178.546 177.584 0.009 0.000 1.153 69 A CA 0.762 52.806 52.037 0.011 0.000 0.756 69 A CB -0.416 18.586 19.000 0.003 0.000 0.813 69 A HN 0.837 nan 8.150 nan 0.000 0.471 70 G N -1.883 106.921 108.800 0.007 0.000 2.355 70 G HA2 0.487 4.448 3.960 0.000 0.000 0.296 70 G HA3 0.487 4.448 3.960 0.000 0.000 0.296 70 G C -1.207 173.694 174.900 0.002 0.000 1.507 70 G CA -0.087 45.017 45.100 0.006 0.000 0.823 70 G HN 0.666 nan 8.290 nan 0.000 0.569 71 M N 1.297 120.897 119.600 -0.001 0.000 2.296 71 M HA 0.566 5.046 4.480 0.000 0.000 0.268 71 M C -1.121 175.166 176.300 -0.021 0.000 1.048 71 M CA -0.415 54.880 55.300 -0.008 0.000 0.966 71 M CB 1.912 34.503 32.600 -0.015 0.000 1.912 71 M HN 1.076 nan 8.290 nan 0.000 0.484 72 T N 1.688 116.231 114.554 -0.018 0.000 2.907 72 T HA 0.953 5.303 4.350 0.000 0.000 0.292 72 T C -0.571 174.002 174.700 -0.212 0.000 1.043 72 T CA -0.711 61.321 62.100 -0.112 0.000 1.003 72 T CB 1.935 70.745 68.868 -0.097 0.000 1.084 72 T HN 0.836 nan 8.240 nan 0.000 0.483 73 A N 1.679 124.279 122.820 -0.366 0.000 2.325 73 A HA 0.830 5.151 4.320 0.000 0.000 0.333 73 A C -0.892 176.311 177.584 -0.635 0.000 1.155 73 A CA -0.688 51.158 52.037 -0.318 0.000 0.814 73 A CB 0.401 19.302 19.000 -0.165 0.000 1.206 73 A HN 1.016 nan 8.150 nan 0.000 0.482 74 H N -0.372 118.651 119.070 -0.079 0.000 2.928 74 H HA 0.687 5.243 4.556 0.000 0.000 0.371 74 H C 0.294 175.569 175.328 -0.088 0.000 1.186 74 H CA 0.036 56.030 56.048 -0.090 0.000 1.134 74 H CB 2.192 31.874 29.762 -0.133 0.000 1.824 74 H HN 0.696 nan 8.280 nan 0.000 0.554 75 A N 0.499 123.348 122.820 0.047 0.000 2.551 75 A HA 0.199 4.519 4.320 0.000 0.000 0.252 75 A C -0.358 177.221 177.584 -0.008 0.000 1.199 75 A CA 0.128 52.166 52.037 0.002 0.000 0.972 75 A CB 0.195 19.191 19.000 -0.007 0.000 1.153 75 A HN 0.561 nan 8.150 nan 0.000 0.559 76 D N -0.367 120.030 120.400 -0.005 0.000 2.696 76 D HA 0.395 5.035 4.640 0.000 0.000 0.251 76 D C -1.975 174.262 176.300 -0.105 0.000 1.188 76 D CA -1.845 52.136 54.000 -0.031 0.000 0.876 76 D CB 2.338 43.136 40.800 -0.004 0.000 1.334 76 D HN -0.093 nan 8.370 nan 0.000 0.540 77 P HA -0.155 nan 4.420 nan 0.000 0.221 77 P C 1.404 178.658 177.300 -0.076 0.000 1.145 77 P CA 0.566 63.553 63.100 -0.188 0.000 0.795 77 P CB 0.294 32.039 31.700 0.075 0.000 0.775 78 M N 0.385 119.978 119.600 -0.012 0.000 2.296 78 M HA -0.071 4.409 4.480 0.000 0.000 0.265 78 M C 1.858 178.136 176.300 -0.037 0.000 1.064 78 M CA 1.984 57.296 55.300 0.020 0.000 1.109 78 M CB -1.373 31.240 32.600 0.021 0.000 1.396 78 M HN 0.038 nan 8.290 nan 0.000 0.430 79 T N -3.758 110.730 114.554 -0.111 0.000 3.039 79 T HA 0.295 4.646 4.350 0.000 0.000 0.250 79 T C 1.907 176.301 174.700 -0.510 0.000 1.052 79 T CA 0.517 62.524 62.100 -0.156 0.000 1.125 79 T CB -0.671 68.211 68.868 0.022 0.000 0.908 79 T HN 0.219 nan 8.240 nan 0.000 0.473 80 A N 1.261 123.644 122.820 -0.729 0.000 1.902 80 A HA 0.148 4.469 4.320 0.000 0.000 0.217 80 A C 1.665 178.852 177.584 -0.662 0.000 1.181 80 A CA 1.072 52.480 52.037 -1.048 0.000 0.623 80 A CB -1.024 17.441 19.000 -0.892 0.000 0.818 80 A HN 0.516 nan 8.150 nan 0.000 0.443 81 F N 0.137 119.962 119.950 -0.209 0.000 2.797 81 F HA 0.212 4.739 4.527 0.001 0.000 0.302 81 F C 0.918 176.655 175.800 -0.104 0.000 1.130 81 F CA -0.395 57.530 58.000 -0.125 0.000 1.387 81 F CB -0.050 38.905 39.000 -0.075 0.000 1.107 81 F HN -0.108 nan 8.300 nan 0.000 0.577 82 K N 1.898 122.298 120.400 -0.000 0.000 2.437 82 K HA -0.110 4.210 4.320 0.000 0.000 0.277 82 K C 0.217 176.820 176.600 0.004 0.000 1.073 82 K CA 0.650 56.935 56.287 -0.003 0.000 1.105 82 K CB -0.221 32.256 32.500 -0.039 0.000 0.881 82 K HN 0.254 nan 8.250 nan 0.000 0.475 83 D N 0.157 120.564 120.400 0.013 0.000 2.983 83 D HA -0.220 4.420 4.640 0.000 0.000 0.225 83 D C -0.215 176.084 176.300 -0.001 0.000 1.174 83 D CA 1.352 55.353 54.000 0.002 0.000 0.831 83 D CB -1.121 39.677 40.800 -0.004 0.000 1.104 83 D HN 0.651 nan 8.370 nan 0.000 0.421 84 A N 0.398 123.229 122.820 0.019 0.000 2.488 84 A HA 0.141 4.462 4.320 0.000 0.000 0.249 84 A C 1.253 178.823 177.584 -0.023 0.000 1.083 84 A CA 0.329 52.377 52.037 0.018 0.000 0.768 84 A CB 0.478 19.534 19.000 0.092 0.000 1.017 84 A HN 0.058 nan 8.150 nan 0.000 0.496 85 D N 0.792 121.167 120.400 -0.042 0.000 2.240 85 D HA 0.115 4.755 4.640 0.000 0.000 0.206 85 D C 0.030 176.263 176.300 -0.113 0.000 0.963 85 D CA 1.221 55.173 54.000 -0.081 0.000 0.863 85 D CB 0.426 41.177 40.800 -0.082 0.000 0.973 85 D HN 0.278 nan 8.370 nan 0.000 0.501 86 V N 0.304 120.170 119.914 -0.080 0.000 2.925 86 V HA 0.675 4.795 4.120 0.000 0.000 0.311 86 V C -0.946 175.137 176.094 -0.019 0.000 1.104 86 V CA -0.998 61.250 62.300 -0.086 0.000 0.954 86 V CB 2.214 33.986 31.823 -0.084 0.000 1.022 86 V HN 0.086 nan 8.190 nan 0.000 0.427 87 A N 4.103 126.915 122.820 -0.012 0.000 2.381 87 A HA 0.912 5.232 4.320 0.000 0.000 0.299 87 A C -1.624 176.003 177.584 0.071 0.000 1.049 87 A CA -0.402 51.671 52.037 0.060 0.000 0.715 87 A CB 1.307 20.309 19.000 0.003 0.000 1.222 87 A HN 0.680 nan 8.150 nan 0.000 0.428 88 L N 2.900 124.188 121.223 0.107 0.000 2.318 88 L HA 0.409 4.750 4.340 0.000 0.000 0.277 88 L C -0.855 176.097 176.870 0.137 0.000 1.008 88 L CA -0.140 54.758 54.840 0.096 0.000 0.846 88 L CB 1.421 43.521 42.059 0.068 0.000 1.220 88 L HN 0.582 nan 8.230 nan 0.000 0.423 89 L N 5.120 126.442 121.223 0.164 0.000 2.358 89 L HA 0.215 4.555 4.340 0.000 0.000 0.274 89 L C 0.959 177.962 176.870 0.222 0.000 1.136 89 L CA 0.398 55.374 54.840 0.226 0.000 0.970 89 L CB 0.715 42.985 42.059 0.352 0.000 1.314 89 L HN 0.422 nan 8.230 nan 0.000 0.427 90 V N 0.830 120.838 119.914 0.156 0.000 2.825 90 V HA 0.192 4.312 4.120 0.000 0.000 0.246 90 V C 1.527 177.707 176.094 0.145 0.000 1.068 90 V CA 0.557 62.939 62.300 0.136 0.000 1.088 90 V CB -0.339 31.541 31.823 0.095 0.000 0.733 90 V HN 0.760 nan 8.190 nan 0.000 0.468 91 G N 0.330 109.196 108.800 0.111 0.000 2.398 91 G HA2 0.512 4.472 3.960 0.000 0.000 0.246 91 G HA3 0.512 4.472 3.960 0.000 0.000 0.246 91 G C -0.334 174.635 174.900 0.116 0.000 1.289 91 G CA 0.899 46.044 45.100 0.077 0.000 0.869 91 G HN 0.751 nan 8.290 nan 0.000 0.543 92 A N 2.137 125.035 122.820 0.130 0.000 2.586 92 A HA 0.740 5.060 4.320 0.000 0.000 0.291 92 A C -0.568 177.095 177.584 0.133 0.000 1.062 92 A CA -0.924 51.235 52.037 0.203 0.000 0.666 92 A CB 1.258 20.445 19.000 0.312 0.000 1.281 92 A HN 0.779 nan 8.150 nan 0.000 0.421 93 R N 1.497 122.081 120.500 0.139 0.000 2.216 93 R HA 0.551 4.891 4.340 0.000 0.000 0.332 93 R C -2.344 174.007 176.300 0.085 0.000 1.056 93 R CA -1.491 54.666 56.100 0.094 0.000 0.901 93 R CB 0.521 30.873 30.300 0.088 0.000 1.039 93 R HN 0.617 nan 8.270 nan 0.000 0.456 94 P HA 0.175 nan 4.420 nan 0.000 0.276 94 P C -1.093 176.234 177.300 0.044 0.000 1.261 94 P CA -0.546 62.587 63.100 0.055 0.000 0.800 94 P CB 0.810 32.539 31.700 0.048 0.000 1.066 95 R N 0.319 120.841 120.500 0.036 0.000 2.221 95 R HA 0.524 4.864 4.340 0.000 0.000 0.327 95 R C 0.442 176.756 176.300 0.023 0.000 1.033 95 R CA -0.245 55.872 56.100 0.028 0.000 0.887 95 R CB 0.205 30.518 30.300 0.022 0.000 1.057 95 R HN 0.681 nan 8.270 nan 0.000 0.455 96 G N 3.816 112.629 108.800 0.022 0.000 2.671 96 G HA2 0.416 4.376 3.960 0.000 0.000 0.275 96 G HA3 0.416 4.376 3.960 0.000 0.000 0.275 96 G C -2.461 172.448 174.900 0.014 0.000 1.368 96 G CA -1.222 43.888 45.100 0.018 0.000 1.044 96 G HN 0.453 nan 8.290 nan 0.000 0.543 97 P HA 0.282 nan 4.420 nan 0.000 0.271 97 P C 0.802 178.108 177.300 0.010 0.000 1.216 97 P CA 1.187 64.293 63.100 0.009 0.000 0.771 97 P CB 1.122 32.827 31.700 0.008 0.000 0.864 98 G N 2.457 111.262 108.800 0.008 0.000 2.220 98 G HA2 -0.349 3.612 3.960 0.000 0.000 0.269 98 G HA3 -0.349 3.612 3.960 0.000 0.000 0.269 98 G C 0.279 175.185 174.900 0.010 0.000 0.977 98 G CA 0.152 45.257 45.100 0.008 0.000 0.634 98 G HN 0.564 nan 8.290 nan 0.000 0.539 99 M N 1.710 121.318 119.600 0.012 0.000 2.194 99 M HA 0.396 4.876 4.480 0.000 0.000 0.347 99 M C 0.608 176.916 176.300 0.014 0.000 1.439 99 M CA 0.010 55.320 55.300 0.016 0.000 1.131 99 M CB 0.254 32.866 32.600 0.020 0.000 1.733 99 M HN 0.323 nan 8.290 nan 0.000 0.467 100 E N 2.523 122.732 120.200 0.015 0.000 2.342 100 E HA 0.118 4.468 4.350 0.000 0.000 0.257 100 E C 0.631 177.241 176.600 0.016 0.000 1.150 100 E CA -0.414 55.993 56.400 0.013 0.000 0.926 100 E CB 0.927 30.634 29.700 0.011 0.000 1.074 100 E HN 0.655 nan 8.360 nan 0.000 0.449 101 R N 1.408 121.915 120.500 0.012 0.000 2.105 101 R HA -0.187 4.153 4.340 0.000 0.000 0.239 101 R C 2.000 178.315 176.300 0.026 0.000 1.135 101 R CA 2.049 58.157 56.100 0.014 0.000 0.967 101 R CB -0.052 30.252 30.300 0.006 0.000 0.861 101 R HN 0.456 nan 8.270 nan 0.000 0.442 102 K N -0.454 119.963 120.400 0.028 0.000 2.148 102 K HA -0.120 4.200 4.320 0.000 0.000 0.204 102 K C 1.083 177.716 176.600 0.056 0.000 1.050 102 K CA 1.630 57.943 56.287 0.044 0.000 0.942 102 K CB -0.064 32.456 32.500 0.033 0.000 0.724 102 K HN 0.141 nan 8.250 nan 0.000 0.446 103 D N 1.335 121.761 120.400 0.043 0.000 2.149 103 D HA -0.108 4.532 4.640 0.000 0.000 0.201 103 D C 1.963 178.294 176.300 0.051 0.000 0.972 103 D CA 0.721 54.749 54.000 0.047 0.000 0.835 103 D CB -0.115 40.706 40.800 0.035 0.000 0.966 103 D HN 0.150 nan 8.370 nan 0.000 0.476 104 L N 0.574 121.823 121.223 0.045 0.000 2.027 104 L HA -0.118 4.223 4.340 0.000 0.000 0.206 104 L C 1.990 178.894 176.870 0.057 0.000 1.074 104 L CA 1.265 56.134 54.840 0.048 0.000 0.745 104 L CB -0.551 41.530 42.059 0.036 0.000 0.898 104 L HN -0.096 nan 8.230 nan 0.000 0.433 105 L N -0.118 121.137 121.223 0.053 0.000 2.017 105 L HA -0.191 4.149 4.340 0.000 0.000 0.208 105 L C 2.588 179.498 176.870 0.068 0.000 1.073 105 L CA 1.712 56.586 54.840 0.056 0.000 0.745 105 L CB -1.135 40.958 42.059 0.056 0.000 0.894 105 L HN 0.396 nan 8.230 nan 0.000 0.432 106 E N -0.946 119.302 120.200 0.080 0.000 2.072 106 E HA -0.194 4.156 4.350 0.000 0.000 0.191 106 E C 2.231 178.873 176.600 0.070 0.000 0.985 106 E CA 1.064 57.509 56.400 0.075 0.000 0.801 106 E CB -0.154 29.611 29.700 0.109 0.000 0.750 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 A N 1.691 124.556 122.820 0.075 0.000 1.883 107 A HA -0.258 4.062 4.320 0.000 0.000 0.217 107 A C 1.816 179.463 177.584 0.106 0.000 1.186 107 A CA 2.044 54.127 52.037 0.076 0.000 0.624 107 A CB -0.718 18.324 19.000 0.070 0.000 0.822 107 A HN 0.189 nan 8.150 nan 0.000 0.444 108 N N -0.157 118.624 118.700 0.135 0.000 2.270 108 N HA 0.077 4.817 4.740 0.000 0.000 0.181 108 N C 1.822 177.504 175.510 0.287 0.000 1.016 108 N CA 1.079 54.273 53.050 0.240 0.000 0.870 108 N CB -0.267 38.349 38.487 0.214 0.000 0.979 108 N HN 0.480 nan 8.380 nan 0.000 0.431 109 A N 0.993 123.906 122.820 0.154 0.000 1.908 109 A HA -0.215 4.105 4.320 0.000 0.000 0.218 109 A C 2.006 179.659 177.584 0.115 0.000 1.181 109 A CA 1.367 53.474 52.037 0.117 0.000 0.627 109 A CB -0.495 18.517 19.000 0.020 0.000 0.818 109 A HN 0.314 nan 8.150 nan 0.000 0.445 110 Q N -0.768 119.082 119.800 0.084 0.000 2.297 110 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 110 Q C 1.890 177.921 176.000 0.052 0.000 0.962 110 Q CA 1.046 56.881 55.803 0.053 0.000 0.879 110 Q CB -0.197 28.566 28.738 0.040 0.000 0.947 110 Q HN 0.762 nan 8.270 nan 0.000 0.462 111 I N -0.669 119.945 120.570 0.073 0.000 2.235 111 I HA -0.191 3.979 4.170 0.000 0.000 0.241 111 I C 1.462 177.512 176.117 -0.112 0.000 1.085 111 I CA 1.051 62.326 61.300 -0.043 0.000 1.378 111 I CB -0.118 37.812 38.000 -0.115 0.000 1.076 111 I HN 0.116 nan 8.210 nan 0.000 0.415 112 F N 1.129 121.103 119.950 0.040 0.000 2.407 112 F HA -0.149 4.378 4.527 0.001 0.000 0.299 112 F C 2.773 178.576 175.800 0.004 0.000 1.097 112 F CA 1.505 59.526 58.000 0.034 0.000 1.422 112 F CB -0.886 38.135 39.000 0.035 0.000 1.067 112 F HN 0.159 nan 8.300 nan 0.000 0.539 113 T N -3.085 111.544 114.554 0.125 0.000 2.812 113 T HA -0.094 4.256 4.350 0.000 0.000 0.264 113 T C 2.036 176.753 174.700 0.027 0.000 1.042 113 T CA 1.201 63.329 62.100 0.046 0.000 1.140 113 T CB -0.990 67.888 68.868 0.016 0.000 0.870 113 T HN 0.094 nan 8.240 nan 0.000 0.445 114 V N 2.100 122.029 119.914 0.025 0.000 2.307 114 V HA -0.173 3.947 4.120 0.000 0.000 0.245 114 V C 2.956 179.075 176.094 0.041 0.000 1.045 114 V CA 1.803 64.117 62.300 0.023 0.000 1.024 114 V CB -0.788 31.044 31.823 0.015 0.000 0.651 114 V HN 0.520 nan 8.190 nan 0.000 0.449 115 Q N -0.049 119.768 119.800 0.028 0.000 2.119 115 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 115 Q C 2.369 178.357 176.000 -0.021 0.000 0.972 115 Q CA 1.561 57.407 55.803 0.072 0.000 0.847 115 Q CB -0.486 28.253 28.738 0.001 0.000 0.903 115 Q HN 0.721 nan 8.270 nan 0.000 0.433 116 G N 1.531 110.340 108.800 0.015 0.000 2.402 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 116 G C 1.335 176.236 174.900 0.002 0.000 1.162 116 G CA 0.575 45.686 45.100 0.019 0.000 0.777 116 G HN 0.197 nan 8.290 nan 0.000 0.539 117 K N 0.557 120.960 120.400 0.005 0.000 2.097 117 K HA 0.075 4.395 4.320 0.000 0.000 0.206 117 K C 2.938 179.554 176.600 0.027 0.000 1.049 117 K CA 0.917 57.210 56.287 0.010 0.000 0.933 117 K CB -0.197 32.309 32.500 0.011 0.000 0.717 117 K HN 0.262 nan 8.250 nan 0.000 0.442 118 A N 1.529 124.380 122.820 0.052 0.000 1.877 118 A HA -0.167 4.153 4.320 0.000 0.000 0.216 118 A C 2.129 179.757 177.584 0.073 0.000 1.186 118 A CA 1.363 53.464 52.037 0.107 0.000 0.620 118 A CB -0.617 18.532 19.000 0.249 0.000 0.822 118 A HN 0.176 nan 8.150 nan 0.000 0.443 119 I N -0.442 120.093 120.570 -0.059 0.000 2.226 119 I HA -0.261 3.909 4.170 0.000 0.000 0.245 119 I C 2.291 178.400 176.117 -0.013 0.000 1.100 119 I CA 1.887 63.105 61.300 -0.136 0.000 1.374 119 I CB -0.454 37.377 38.000 -0.282 0.000 1.057 119 I HN 0.392 nan 8.210 nan 0.000 0.413 120 D N 0.847 121.260 120.400 0.023 0.000 2.133 120 D HA -0.212 4.429 4.640 0.000 0.000 0.195 120 D C 2.113 178.429 176.300 0.026 0.000 0.997 120 D CA 1.741 55.764 54.000 0.039 0.000 0.840 120 D CB 0.098 40.915 40.800 0.028 0.000 0.947 120 D HN 0.340 nan 8.370 nan 0.000 0.452 121 A N -0.433 122.403 122.820 0.027 0.000 1.898 121 A HA 0.019 4.339 4.320 0.000 0.000 0.214 121 A C 2.238 179.839 177.584 0.027 0.000 1.183 121 A CA 1.880 53.933 52.037 0.026 0.000 0.622 121 A CB -0.299 18.718 19.000 0.029 0.000 0.824 121 A HN 0.360 nan 8.150 nan 0.000 0.444 122 V N -4.460 115.478 119.914 0.039 0.000 3.604 122 V HA 0.654 4.774 4.120 0.000 0.000 0.277 122 V C 1.021 177.136 176.094 0.035 0.000 1.399 122 V CA 0.146 62.469 62.300 0.038 0.000 1.034 122 V CB -0.815 31.036 31.823 0.048 0.000 0.824 122 V HN 0.523 nan 8.190 nan 0.000 0.439 123 A N 1.186 124.024 122.820 0.031 0.000 2.280 123 A HA 0.611 4.931 4.320 0.000 0.000 0.268 123 A C 0.725 178.304 177.584 -0.009 0.000 1.111 123 A CA 0.637 52.681 52.037 0.013 0.000 0.814 123 A CB 0.333 19.318 19.000 -0.025 0.000 1.093 123 A HN 0.822 nan 8.150 nan 0.000 0.498 124 S N -0.599 115.087 115.700 -0.024 0.000 2.563 124 S HA 0.038 4.508 4.470 0.000 0.000 0.284 124 S C 1.139 175.717 174.600 -0.036 0.000 1.331 124 S CA -0.313 57.867 58.200 -0.033 0.000 1.047 124 S CB 0.272 63.442 63.200 -0.050 0.000 0.859 124 S HN 0.560 nan 8.310 nan 0.000 0.514 125 R N 2.638 123.122 120.500 -0.027 0.000 2.241 125 R HA 0.057 4.397 4.340 0.000 0.000 0.224 125 R C 0.256 176.539 176.300 -0.028 0.000 1.101 125 R CA 0.758 56.847 56.100 -0.019 0.000 0.995 125 R CB -0.841 29.451 30.300 -0.014 0.000 0.870 125 R HN 0.642 nan 8.270 nan 0.000 0.463 126 N N 0.329 118.998 118.700 -0.051 0.000 2.497 126 N HA 0.111 4.851 4.740 0.000 0.000 0.284 126 N C -0.040 175.401 175.510 -0.116 0.000 1.459 126 N CA -0.188 52.820 53.050 -0.069 0.000 0.899 126 N CB 1.052 39.497 38.487 -0.070 0.000 1.316 126 N HN 0.148 nan 8.380 nan 0.000 0.500 127 I N 1.132 121.628 120.570 -0.125 0.000 2.813 127 I HA -0.047 4.123 4.170 0.000 0.000 0.287 127 I C -0.035 175.941 176.117 -0.234 0.000 1.196 127 I CA 0.313 61.510 61.300 -0.171 0.000 1.421 127 I CB 0.575 38.478 38.000 -0.162 0.000 1.365 127 I HN -0.144 nan 8.210 nan 0.000 0.591 128 K N 6.334 126.564 120.400 -0.284 0.000 2.240 128 K HA 0.486 4.806 4.320 0.000 0.000 0.271 128 K C -1.255 175.243 176.600 -0.170 0.000 1.018 128 K CA -0.617 55.451 56.287 -0.365 0.000 0.874 128 K CB 1.835 33.841 32.500 -0.823 0.000 1.098 128 K HN 0.384 nan 8.250 nan 0.000 0.458 129 V N 4.622 124.509 119.914 -0.044 0.000 2.495 129 V HA 0.405 4.525 4.120 0.000 0.000 0.298 129 V C -0.923 175.267 176.094 0.160 0.000 1.031 129 V CA -1.003 61.256 62.300 -0.069 0.000 0.871 129 V CB 1.548 33.103 31.823 -0.446 0.000 0.988 129 V HN 0.531 nan 8.190 nan 0.000 0.432 130 L N 6.187 127.478 121.223 0.113 0.000 2.381 130 L HA 0.741 5.082 4.340 0.000 0.000 0.274 130 L C -0.769 176.118 176.870 0.028 0.000 0.988 130 L CA -0.146 54.712 54.840 0.030 0.000 0.824 130 L CB 2.038 44.063 42.059 -0.056 0.000 1.263 130 L HN 0.416 nan 8.230 nan 0.000 0.410 131 V N 6.353 126.273 119.914 0.010 0.000 2.370 131 V HA 0.362 4.482 4.120 0.000 0.000 0.283 131 V C 0.631 176.716 176.094 -0.015 0.000 1.023 131 V CA -0.328 62.010 62.300 0.063 0.000 0.857 131 V CB 1.294 33.150 31.823 0.054 0.000 0.985 131 V HN 0.746 nan 8.190 nan 0.000 0.443 132 V N 3.357 123.291 119.914 0.032 0.000 3.048 132 V HA 0.240 4.361 4.120 0.000 0.000 0.241 132 V C 1.602 177.723 176.094 0.044 0.000 1.129 132 V CA 0.867 63.163 62.300 -0.007 0.000 1.128 132 V CB -0.080 31.748 31.823 0.009 0.000 0.849 132 V HN 0.919 nan 8.190 nan 0.000 0.475 133 G N 1.271 110.152 108.800 0.135 0.000 2.265 133 G HA2 0.011 3.971 3.960 0.000 0.000 0.240 133 G HA3 0.011 3.971 3.960 0.000 0.000 0.240 133 G C -0.221 174.729 174.900 0.084 0.000 1.270 133 G CA 0.074 45.280 45.100 0.177 0.000 0.901 133 G HN 0.545 nan 8.290 nan 0.000 0.507 134 N N 2.504 121.259 118.700 0.091 0.000 2.518 134 N HA 0.297 5.037 4.740 0.000 0.000 0.283 134 N C -2.309 173.218 175.510 0.028 0.000 1.119 134 N CA -1.146 51.940 53.050 0.059 0.000 0.983 134 N CB 1.601 40.138 38.487 0.082 0.000 1.139 134 N HN 0.320 nan 8.380 nan 0.000 0.465 135 P HA 0.052 nan 4.420 nan 0.000 0.280 135 P C -0.065 177.193 177.300 -0.071 0.000 1.300 135 P CA -0.023 63.062 63.100 -0.024 0.000 0.785 135 P CB 1.193 32.873 31.700 -0.033 0.000 0.874 136 A N 5.721 128.534 122.820 -0.012 0.000 1.859 136 A HA -0.308 4.012 4.320 0.000 0.000 0.218 136 A C 1.961 179.504 177.584 -0.069 0.000 1.209 136 A CA 2.424 54.431 52.037 -0.050 0.000 0.639 136 A CB -1.574 17.423 19.000 -0.006 0.000 0.835 136 A HN 0.451 nan 8.150 nan 0.000 0.450 137 N N -0.550 118.138 118.700 -0.020 0.000 2.036 137 N HA -0.113 4.627 4.740 0.000 0.000 0.195 137 N C 1.719 177.231 175.510 0.004 0.000 1.037 137 N CA 2.166 55.215 53.050 -0.000 0.000 0.855 137 N CB -0.855 37.633 38.487 0.001 0.000 1.033 137 N HN 0.512 nan 8.380 nan 0.000 0.423 138 T N 0.808 115.344 114.554 -0.029 0.000 2.821 138 T HA -0.036 4.314 4.350 0.000 0.000 0.267 138 T C 1.438 176.108 174.700 -0.050 0.000 1.046 138 T CA 0.927 63.020 62.100 -0.012 0.000 1.139 138 T CB -0.275 68.572 68.868 -0.034 0.000 0.871 138 T HN 0.237 nan 8.240 nan 0.000 0.454 139 N N 1.362 119.913 118.700 -0.248 0.000 2.244 139 N HA 0.046 4.786 4.740 0.000 0.000 0.183 139 N C 1.998 177.270 175.510 -0.397 0.000 1.016 139 N CA 1.095 53.772 53.050 -0.622 0.000 0.866 139 N CB -0.441 37.215 38.487 -1.386 0.000 0.980 139 N HN 0.424 nan 8.380 nan 0.000 0.430 140 A N -0.161 122.564 122.820 -0.158 0.000 1.969 140 A HA -0.145 4.175 4.320 0.000 0.000 0.218 140 A C 2.108 179.726 177.584 0.058 0.000 1.169 140 A CA 0.821 52.880 52.037 0.037 0.000 0.635 140 A CB -0.771 18.283 19.000 0.089 0.000 0.810 140 A HN 0.408 nan 8.150 nan 0.000 0.445 141 Y N 0.514 120.777 120.300 -0.061 0.000 2.200 141 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 141 Y C 1.909 177.749 175.900 -0.100 0.000 1.137 141 Y CA 1.655 59.717 58.100 -0.064 0.000 1.163 141 Y CB -0.226 38.213 38.460 -0.035 0.000 0.988 141 Y HN 0.258 nan 8.280 nan 0.000 0.518 142 I N 0.205 120.723 120.570 -0.088 0.000 2.179 142 I HA -0.324 3.846 4.170 0.000 0.000 0.242 142 I C 2.711 178.727 176.117 -0.168 0.000 1.088 142 I CA 1.276 62.499 61.300 -0.129 0.000 1.357 142 I CB -0.842 37.170 38.000 0.021 0.000 1.051 142 I HN 0.331 nan 8.210 nan 0.000 0.409 143 A N 0.663 123.437 122.820 -0.075 0.000 1.883 143 A HA -0.287 4.034 4.320 0.000 0.000 0.217 143 A C 2.442 179.706 177.584 -0.534 0.000 1.186 143 A CA 2.075 54.069 52.037 -0.073 0.000 0.624 143 A CB -0.754 18.381 19.000 0.224 0.000 0.822 143 A HN 0.470 nan 8.150 nan 0.000 0.444 144 M N -1.023 118.046 119.600 -0.885 0.000 2.065 144 M HA -0.202 4.278 4.480 0.000 0.000 0.259 144 M C 1.797 177.656 176.300 -0.736 0.000 1.069 144 M CA 2.026 56.508 55.300 -1.362 0.000 1.110 144 M CB -0.203 31.935 32.600 -0.771 0.000 1.328 144 M HN 0.156 nan 8.290 nan 0.000 0.405 145 K N 0.160 120.210 120.400 -0.583 0.000 2.209 145 K HA -0.023 4.297 4.320 0.000 0.000 0.204 145 K C 1.798 178.222 176.600 -0.293 0.000 1.048 145 K CA 1.311 57.332 56.287 -0.443 0.000 0.940 145 K CB -0.422 31.751 32.500 -0.545 0.000 0.729 145 K HN 0.381 nan 8.250 nan 0.000 0.451 146 S N 0.167 115.703 115.700 -0.273 0.000 2.603 146 S HA 0.109 4.579 4.470 0.000 0.000 0.220 146 S C 0.740 175.260 174.600 -0.133 0.000 0.967 146 S CA 0.215 58.319 58.200 -0.159 0.000 0.920 146 S CB 0.303 63.443 63.200 -0.101 0.000 0.773 146 S HN 0.271 nan 8.310 nan 0.000 0.529 147 A N 2.378 125.079 122.820 -0.199 0.000 3.165 147 A HA 0.459 4.779 4.320 0.000 0.000 0.331 147 A C -1.521 176.021 177.584 -0.070 0.000 1.034 147 A CA -1.231 50.750 52.037 -0.094 0.000 0.906 147 A CB 0.392 19.397 19.000 0.008 0.000 1.054 147 A HN 0.121 nan 8.150 nan 0.000 0.484 148 P HA -0.197 nan 4.420 nan 0.000 0.219 148 P C 1.353 178.651 177.300 -0.004 0.000 1.146 148 P CA 1.947 65.023 63.100 -0.041 0.000 0.808 148 P CB 0.119 31.796 31.700 -0.040 0.000 0.779 149 S N -1.617 114.091 115.700 0.013 0.000 2.527 149 S HA 0.075 4.545 4.470 0.000 0.000 0.222 149 S C 0.978 175.607 174.600 0.048 0.000 0.985 149 S CA -0.141 58.074 58.200 0.024 0.000 0.921 149 S CB -0.824 62.387 63.200 0.019 0.000 0.772 149 S HN 0.037 nan 8.310 nan 0.000 0.529 150 L N 1.495 122.770 121.223 0.088 0.000 2.360 150 L HA 0.536 4.876 4.340 0.000 0.000 0.271 150 L C -2.633 174.334 176.870 0.163 0.000 1.057 150 L CA -2.720 52.203 54.840 0.139 0.000 0.803 150 L CB 0.634 42.837 42.059 0.240 0.000 1.207 150 L HN -0.079 nan 8.230 nan 0.000 0.445 151 P HA 0.092 nan 4.420 nan 0.000 0.271 151 P C 0.041 177.492 177.300 0.251 0.000 1.220 151 P CA -0.121 63.062 63.100 0.140 0.000 0.768 151 P CB 1.212 32.967 31.700 0.091 0.000 0.848 152 A N 5.070 128.012 122.820 0.203 0.000 1.978 152 A HA -0.223 4.097 4.320 0.000 0.000 0.220 152 A C 1.785 179.572 177.584 0.338 0.000 1.170 152 A CA 1.640 53.826 52.037 0.249 0.000 0.636 152 A CB -0.908 18.162 19.000 0.116 0.000 0.810 152 A HN 0.675 nan 8.150 nan 0.000 0.448 153 K N -0.772 119.784 120.400 0.259 0.000 2.442 153 K HA -0.067 4.253 4.320 0.000 0.000 0.198 153 K C 0.740 177.585 176.600 0.408 0.000 1.042 153 K CA 1.332 57.804 56.287 0.307 0.000 0.958 153 K CB -0.296 32.276 32.500 0.120 0.000 0.766 153 K HN 0.240 nan 8.250 nan 0.000 0.474 154 N N 0.274 119.186 118.700 0.353 0.000 2.467 154 N HA 0.039 4.779 4.740 0.000 0.000 0.184 154 N C -0.864 174.740 175.510 0.156 0.000 1.106 154 N CA 0.418 53.649 53.050 0.302 0.000 0.892 154 N CB 0.069 38.575 38.487 0.032 0.000 0.969 154 N HN 0.127 nan 8.380 nan 0.000 0.454 155 F N 0.601 120.700 119.950 0.248 0.000 2.361 155 F HA 0.288 4.815 4.527 0.000 0.000 0.364 155 F C 0.930 176.801 175.800 0.118 0.000 1.120 155 F CA -0.811 57.293 58.000 0.173 0.000 1.102 155 F CB 1.056 40.117 39.000 0.101 0.000 1.183 155 F HN -0.239 nan 8.300 nan 0.000 0.476 156 T N 0.323 114.985 114.554 0.179 0.000 2.916 156 T HA 0.937 5.287 4.350 0.000 0.000 0.292 156 T C -0.675 174.032 174.700 0.012 0.000 1.064 156 T CA -0.970 61.151 62.100 0.034 0.000 1.011 156 T CB 2.016 70.793 68.868 -0.151 0.000 1.152 156 T HN 0.659 nan 8.240 nan 0.000 0.510 157 A N 1.887 124.693 122.820 -0.023 0.000 2.380 157 A HA 0.763 5.083 4.320 0.000 0.000 0.315 157 A C -0.347 177.165 177.584 -0.121 0.000 1.101 157 A CA -1.085 50.912 52.037 -0.066 0.000 0.771 157 A CB 1.534 20.521 19.000 -0.022 0.000 1.287 157 A HN 1.041 nan 8.150 nan 0.000 0.436 158 M N 2.767 122.253 119.600 -0.190 0.000 2.105 158 M HA 0.300 4.780 4.480 0.000 0.000 0.350 158 M C -0.858 175.336 176.300 -0.177 0.000 1.308 158 M CA -0.265 54.918 55.300 -0.196 0.000 1.108 158 M CB 0.213 32.664 32.600 -0.249 0.000 1.622 158 M HN 0.598 nan 8.290 nan 0.000 0.468 159 L N 3.892 125.082 121.223 -0.056 0.000 2.858 159 L HA 0.189 4.529 4.340 0.000 0.000 0.251 159 L C 1.636 178.522 176.870 0.027 0.000 1.149 159 L CA 0.333 55.159 54.840 -0.023 0.000 0.955 159 L CB -0.349 41.703 42.059 -0.011 0.000 1.289 159 L HN 0.738 nan 8.230 nan 0.000 0.542 160 R N 0.766 121.282 120.500 0.026 0.000 2.120 160 R HA -0.153 4.187 4.340 0.000 0.000 0.234 160 R C 1.983 178.336 176.300 0.088 0.000 1.123 160 R CA 1.327 57.460 56.100 0.055 0.000 0.975 160 R CB -0.482 29.858 30.300 0.065 0.000 0.866 160 R HN 0.217 nan 8.270 nan 0.000 0.446 161 L N 0.468 121.708 121.223 0.028 0.000 2.093 161 L HA -0.089 4.251 4.340 0.000 0.000 0.208 161 L C 1.199 178.122 176.870 0.088 0.000 1.085 161 L CA 1.951 56.819 54.840 0.048 0.000 0.755 161 L CB -0.499 41.564 42.059 0.007 0.000 0.904 161 L HN 0.200 nan 8.230 nan 0.000 0.435 162 D N -1.675 118.788 120.400 0.105 0.000 2.117 162 D HA -0.253 4.387 4.640 0.000 0.000 0.198 162 D C 1.879 178.225 176.300 0.077 0.000 0.982 162 D CA 1.643 55.696 54.000 0.089 0.000 0.828 162 D CB -0.092 40.767 40.800 0.098 0.000 0.967 162 D HN 0.572 nan 8.370 nan 0.000 0.464 163 H N 1.311 120.393 119.070 0.020 0.000 2.321 163 H HA -0.074 4.482 4.556 0.000 0.000 0.300 163 H C 1.766 177.127 175.328 0.054 0.000 1.087 163 H CA 1.838 57.907 56.048 0.035 0.000 1.319 163 H CB 0.190 29.977 29.762 0.041 0.000 1.379 163 H HN -0.059 nan 8.280 nan 0.000 0.501 164 N N 0.194 119.018 118.700 0.207 0.000 2.244 164 N HA -0.082 4.658 4.740 0.000 0.000 0.183 164 N C 1.901 177.457 175.510 0.077 0.000 1.016 164 N CA 0.889 54.023 53.050 0.140 0.000 0.866 164 N CB -0.181 38.386 38.487 0.133 0.000 0.980 164 N HN 0.405 nan 8.380 nan 0.000 0.430 165 R N 0.523 121.061 120.500 0.064 0.000 2.092 165 R HA 0.086 4.426 4.340 0.000 0.000 0.231 165 R C 2.124 178.458 176.300 0.055 0.000 1.119 165 R CA 1.178 57.307 56.100 0.048 0.000 0.970 165 R CB -0.214 30.101 30.300 0.025 0.000 0.864 165 R HN 0.167 nan 8.270 nan 0.000 0.440 166 A N 0.934 123.771 122.820 0.029 0.000 1.898 166 A HA -0.137 4.183 4.320 0.000 0.000 0.216 166 A C 1.990 179.698 177.584 0.207 0.000 1.181 166 A CA 0.966 53.076 52.037 0.122 0.000 0.620 166 A CB -0.381 18.638 19.000 0.031 0.000 0.819 166 A HN 0.137 nan 8.150 nan 0.000 0.442 167 L N -0.068 121.190 121.223 0.058 0.000 2.042 167 L HA -0.137 4.203 4.340 0.000 0.000 0.210 167 L C 2.825 179.747 176.870 0.086 0.000 1.076 167 L CA 2.299 57.165 54.840 0.043 0.000 0.749 167 L CB -0.856 41.212 42.059 0.015 0.000 0.893 167 L HN 0.448 nan 8.230 nan 0.000 0.432 168 S N -1.546 114.211 115.700 0.095 0.000 2.356 168 S HA -0.218 4.252 4.470 0.000 0.000 0.223 168 S C 1.951 176.629 174.600 0.130 0.000 1.032 168 S CA 1.190 59.447 58.200 0.094 0.000 1.005 168 S CB -0.138 63.111 63.200 0.083 0.000 0.867 168 S HN 0.503 nan 8.310 nan 0.000 0.449 169 Q N 0.568 120.489 119.800 0.201 0.000 2.124 169 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 169 Q C 2.293 178.456 176.000 0.273 0.000 0.977 169 Q CA 1.009 56.986 55.803 0.289 0.000 0.850 169 Q CB -0.537 28.470 28.738 0.449 0.000 0.901 169 Q HN 0.528 nan 8.270 nan 0.000 0.429 170 I N 0.661 121.355 120.570 0.207 0.000 2.179 170 I HA -0.202 3.968 4.170 0.000 0.000 0.242 170 I C 2.297 178.425 176.117 0.020 0.000 1.088 170 I CA 1.222 62.566 61.300 0.073 0.000 1.357 170 I CB -1.423 36.590 38.000 0.021 0.000 1.051 170 I HN 0.041 nan 8.210 nan 0.000 0.409 171 A N 0.953 123.795 122.820 0.037 0.000 1.908 171 A HA -0.146 4.174 4.320 0.000 0.000 0.218 171 A C 2.557 180.144 177.584 0.006 0.000 1.181 171 A CA 2.104 54.149 52.037 0.013 0.000 0.627 171 A CB -0.812 18.203 19.000 0.026 0.000 0.818 171 A HN 0.422 nan 8.150 nan 0.000 0.445 172 A N -0.523 122.319 122.820 0.037 0.000 1.972 172 A HA -0.126 4.194 4.320 0.000 0.000 0.219 172 A C 2.063 179.643 177.584 -0.006 0.000 1.169 172 A CA 2.304 54.360 52.037 0.032 0.000 0.635 172 A CB -0.334 18.709 19.000 0.072 0.000 0.810 172 A HN 0.461 nan 8.150 nan 0.000 0.446 173 K N 0.059 120.439 120.400 -0.034 0.000 2.076 173 K HA -0.074 4.246 4.320 0.000 0.000 0.204 173 K C 1.917 178.389 176.600 -0.213 0.000 1.051 173 K CA 2.106 58.283 56.287 -0.184 0.000 0.949 173 K CB -0.558 31.700 32.500 -0.404 0.000 0.726 173 K HN 0.518 nan 8.250 nan 0.000 0.443 174 T N -3.489 110.969 114.554 -0.160 0.000 3.081 174 T HA 0.193 4.543 4.350 0.000 0.000 0.255 174 T C 1.372 176.017 174.700 -0.091 0.000 1.113 174 T CA 0.416 62.433 62.100 -0.139 0.000 1.082 174 T CB -0.146 68.650 68.868 -0.121 0.000 0.939 174 T HN 0.339 nan 8.240 nan 0.000 0.506 175 G N 1.728 110.488 108.800 -0.067 0.000 2.168 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 175 G C -0.023 174.855 174.900 -0.036 0.000 0.997 175 G CA 0.194 45.267 45.100 -0.045 0.000 0.708 175 G HN 0.591 nan 8.290 nan 0.000 0.520 176 K N 0.684 121.062 120.400 -0.037 0.000 2.118 176 K HA 0.487 4.807 4.320 0.000 0.000 0.254 176 K C -2.264 174.327 176.600 -0.015 0.000 0.961 176 K CA -2.157 54.112 56.287 -0.029 0.000 0.876 176 K CB 1.588 34.066 32.500 -0.037 0.000 1.077 176 K HN 0.111 nan 8.250 nan 0.000 0.440 177 P HA -0.041 nan 4.420 nan 0.000 0.264 177 P C 1.068 178.370 177.300 0.004 0.000 1.193 177 P CA -0.031 63.069 63.100 -0.001 0.000 0.763 177 P CB 0.795 32.495 31.700 -0.001 0.000 0.810 178 V N 3.484 123.406 119.914 0.013 0.000 2.453 178 V HA -0.262 3.859 4.120 0.000 0.000 0.252 178 V C 2.248 178.356 176.094 0.024 0.000 1.068 178 V CA 2.929 65.242 62.300 0.022 0.000 1.070 178 V CB -0.989 30.854 31.823 0.032 0.000 0.664 178 V HN 0.764 nan 8.190 nan 0.000 0.461 179 S N -0.354 115.358 115.700 0.019 0.000 2.522 179 S HA -0.076 4.395 4.470 0.000 0.000 0.227 179 S C 1.815 176.423 174.600 0.013 0.000 0.986 179 S CA 0.956 59.168 58.200 0.020 0.000 0.929 179 S CB -0.265 62.946 63.200 0.017 0.000 0.769 179 S HN 0.840 nan 8.310 nan 0.000 0.529 180 S N 0.982 116.684 115.700 0.004 0.000 2.558 180 S HA 0.302 4.772 4.470 0.000 0.000 0.217 180 S C 0.507 175.099 174.600 -0.014 0.000 0.975 180 S CA -0.574 57.622 58.200 -0.007 0.000 0.912 180 S CB -0.748 62.444 63.200 -0.014 0.000 0.776 180 S HN 0.532 nan 8.310 nan 0.000 0.526 181 I N 2.474 123.041 120.570 -0.006 0.000 2.471 181 I HA 0.286 4.456 4.170 0.000 0.000 0.286 181 I C 0.324 176.436 176.117 -0.009 0.000 1.079 181 I CA 0.072 61.365 61.300 -0.011 0.000 1.398 181 I CB 0.537 38.537 38.000 -0.000 0.000 1.403 181 I HN 0.247 nan 8.210 nan 0.000 0.530 182 E N 4.950 125.125 120.200 -0.042 0.000 2.320 182 E HA 0.405 4.755 4.350 0.000 0.000 0.264 182 E C -0.491 176.039 176.600 -0.117 0.000 0.923 182 E CA -1.045 55.307 56.400 -0.079 0.000 0.796 182 E CB 1.516 31.135 29.700 -0.136 0.000 1.262 182 E HN 0.337 nan 8.360 nan 0.000 0.428 183 K N 0.119 120.388 120.400 -0.219 0.000 3.020 183 K HA -0.242 4.079 4.320 0.000 0.000 0.266 183 K C -0.393 176.330 176.600 0.204 0.000 1.067 183 K CA 0.218 56.333 56.287 -0.288 0.000 0.780 183 K CB -1.374 30.676 32.500 -0.751 0.000 1.220 183 K HN 0.290 nan 8.250 nan 0.000 0.483 184 L N 0.871 122.223 121.223 0.214 0.000 2.343 184 L HA 0.718 5.058 4.340 0.000 0.000 0.275 184 L C -0.190 176.880 176.870 0.334 0.000 1.056 184 L CA -0.136 54.798 54.840 0.158 0.000 0.804 184 L CB 0.706 42.759 42.059 -0.009 0.000 1.203 184 L HN 0.142 nan 8.230 nan 0.000 0.440 185 F N 1.912 121.899 119.950 0.061 0.000 2.817 185 F HA 0.775 5.302 4.527 0.000 0.000 0.317 185 F C -1.797 173.948 175.800 -0.092 0.000 1.168 185 F CA -1.242 56.803 58.000 0.075 0.000 0.911 185 F CB 0.936 39.949 39.000 0.021 0.000 1.337 185 F HN 0.221 nan 8.300 nan 0.000 0.464 186 V N 0.900 120.858 119.914 0.073 0.000 2.656 186 V HA 0.414 4.534 4.120 0.000 0.000 0.307 186 V C -1.427 174.622 176.094 -0.075 0.000 1.051 186 V CA -0.732 61.512 62.300 -0.092 0.000 0.893 186 V CB 1.836 33.654 31.823 -0.007 0.000 0.999 186 V HN 0.791 nan 8.190 nan 0.000 0.426 187 W N 2.308 123.562 121.300 -0.078 0.000 2.516 187 W HA 0.751 5.411 4.660 0.000 0.000 0.343 187 W C 0.879 177.114 176.519 -0.472 0.000 1.094 187 W CA 0.924 58.177 57.345 -0.153 0.000 1.250 187 W CB 1.345 30.845 29.460 0.066 0.000 1.308 187 W HN 1.104 nan 8.180 nan 0.000 0.588 188 G N 1.209 109.406 108.800 -1.005 0.000 2.499 188 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 188 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 188 G C -0.595 173.850 174.900 -0.758 0.000 1.251 188 G CA -0.508 43.722 45.100 -1.451 0.000 0.917 188 G HN 0.754 nan 8.290 nan 0.000 0.580 189 N N 0.079 118.526 118.700 -0.422 0.000 2.529 189 N HA 0.344 5.084 4.740 0.000 0.000 0.278 189 N C -0.069 175.373 175.510 -0.113 0.000 1.146 189 N CA -0.270 52.661 53.050 -0.198 0.000 0.980 189 N CB 0.397 38.804 38.487 -0.133 0.000 1.124 189 N HN 0.766 nan 8.380 nan 0.000 0.458 190 H N 2.220 121.216 119.070 -0.123 0.000 3.224 190 H HA 0.212 4.768 4.556 0.000 0.000 0.265 190 H C -0.732 174.551 175.328 -0.074 0.000 1.461 190 H CA 0.149 56.144 56.048 -0.088 0.000 1.509 190 H CB -0.402 29.320 29.762 -0.066 0.000 1.686 190 H HN 0.491 nan 8.280 nan 0.000 0.514 191 S N 3.418 118.902 115.700 -0.359 0.000 2.683 191 S HA 0.288 4.759 4.470 0.000 0.000 0.269 191 S C -2.541 171.924 174.600 -0.225 0.000 1.165 191 S CA -0.800 57.206 58.200 -0.323 0.000 0.840 191 S CB 1.274 64.356 63.200 -0.196 0.000 1.169 191 S HN 0.270 nan 8.310 nan 0.000 0.490 192 P HA 0.033 nan 4.420 nan 0.000 0.234 192 P C 1.180 178.409 177.300 -0.119 0.000 1.167 192 P CA 1.507 64.524 63.100 -0.138 0.000 0.763 192 P CB -0.644 30.988 31.700 -0.113 0.000 0.835 193 T N -3.546 110.939 114.554 -0.116 0.000 3.169 193 T HA 0.195 4.545 4.350 0.000 0.000 0.250 193 T C 0.891 175.540 174.700 -0.086 0.000 1.111 193 T CA -0.453 61.587 62.100 -0.099 0.000 1.010 193 T CB -1.061 67.752 68.868 -0.091 0.000 0.984 193 T HN -0.013 nan 8.240 nan 0.000 0.537 194 M N 0.817 120.361 119.600 -0.093 0.000 2.250 194 M HA 0.413 4.893 4.480 0.000 0.000 0.325 194 M C -0.537 175.777 176.300 0.023 0.000 1.084 194 M CA -0.739 54.523 55.300 -0.063 0.000 1.161 194 M CB -0.292 32.261 32.600 -0.079 0.000 1.481 194 M HN 0.122 nan 8.290 nan 0.000 0.449 195 Y N 1.953 122.209 120.300 -0.074 0.000 2.555 195 Y HA 0.713 5.263 4.550 0.000 0.000 0.326 195 Y C -1.132 174.781 175.900 0.021 0.000 0.984 195 Y CA -1.978 56.101 58.100 -0.035 0.000 1.298 195 Y CB 0.424 38.878 38.460 -0.010 0.000 1.094 195 Y HN 1.054 nan 8.280 nan 0.000 0.500 196 A N 4.728 127.398 122.820 -0.250 0.000 2.444 196 A HA 0.245 4.565 4.320 0.000 0.000 0.273 196 A C -0.334 176.988 177.584 -0.437 0.000 1.136 196 A CA -0.159 51.679 52.037 -0.332 0.000 0.799 196 A CB -0.195 18.594 19.000 -0.353 0.000 1.081 196 A HN 0.693 nan 8.150 nan 0.000 0.509 197 D N 2.682 122.698 120.400 -0.639 0.000 2.317 197 D HA 0.276 4.916 4.640 0.000 0.000 0.234 197 D C 0.029 176.224 176.300 -0.174 0.000 1.112 197 D CA -0.190 53.480 54.000 -0.550 0.000 0.840 197 D CB 0.638 40.981 40.800 -0.761 0.000 1.078 197 D HN 0.550 nan 8.370 nan 0.000 0.486 198 Y N 3.105 123.368 120.300 -0.062 0.000 2.555 198 Y HA 0.377 4.927 4.550 0.000 0.000 0.259 198 Y C 1.261 177.160 175.900 -0.000 0.000 1.179 198 Y CA -0.643 57.437 58.100 -0.033 0.000 1.230 198 Y CB -0.462 37.960 38.460 -0.064 0.000 1.146 198 Y HN 0.205 nan 8.280 nan 0.000 0.526 199 R N -0.497 120.098 120.500 0.159 0.000 2.152 199 R HA -0.092 4.248 4.340 0.000 0.000 0.232 199 R C 0.430 176.542 176.300 -0.313 0.000 1.117 199 R CA 2.004 58.030 56.100 -0.123 0.000 0.981 199 R CB -0.318 29.978 30.300 -0.008 0.000 0.870 199 R HN 0.403 nan 8.270 nan 0.000 0.451 200 Y N -0.528 119.833 120.300 0.102 0.000 2.481 200 Y HA 0.403 4.953 4.550 0.000 0.000 0.247 200 Y C 0.686 176.559 175.900 -0.045 0.000 1.151 200 Y CA -0.611 57.541 58.100 0.087 0.000 1.238 200 Y CB 0.334 38.959 38.460 0.275 0.000 1.179 200 Y HN -0.043 nan 8.280 nan 0.000 0.524 201 A N 1.185 124.038 122.820 0.054 0.000 2.511 201 A HA 0.311 4.631 4.320 0.000 0.000 0.242 201 A C 0.063 177.597 177.584 -0.083 0.000 1.069 201 A CA 0.184 52.208 52.037 -0.022 0.000 0.763 201 A CB 0.123 19.118 19.000 -0.008 0.000 1.001 201 A HN 0.457 nan 8.150 nan 0.000 0.498 202 Q N 0.422 120.167 119.800 -0.091 0.000 2.423 202 Q HA 0.674 5.015 4.340 0.000 0.000 0.278 202 Q C -1.441 174.514 176.000 -0.076 0.000 1.097 202 Q CA -0.518 55.230 55.803 -0.091 0.000 0.809 202 Q CB 2.593 31.274 28.738 -0.095 0.000 1.391 202 Q HN 0.701 nan 8.270 nan 0.000 0.428 203 I N 2.078 122.606 120.570 -0.070 0.000 2.476 203 I HA 0.169 4.339 4.170 0.000 0.000 0.281 203 I C -0.956 175.131 176.117 -0.051 0.000 1.040 203 I CA -0.298 60.969 61.300 -0.056 0.000 1.094 203 I CB 1.560 39.526 38.000 -0.057 0.000 1.219 203 I HN 0.659 nan 8.210 nan 0.000 0.450 204 D N 4.908 125.282 120.400 -0.043 0.000 2.870 204 D HA -0.177 4.463 4.640 0.000 0.000 0.228 204 D C 1.089 177.366 176.300 -0.038 0.000 1.147 204 D CA 1.682 55.660 54.000 -0.036 0.000 0.757 204 D CB -0.971 39.810 40.800 -0.032 0.000 1.091 204 D HN 1.135 nan 8.370 nan 0.000 0.429 205 G N -1.445 107.328 108.800 -0.045 0.000 2.159 205 G HA2 -0.060 3.900 3.960 0.000 0.000 0.256 205 G HA3 -0.060 3.900 3.960 0.000 0.000 0.256 205 G C 0.347 175.220 174.900 -0.045 0.000 0.977 205 G CA 0.695 45.769 45.100 -0.042 0.000 0.652 205 G HN 1.240 nan 8.290 nan 0.000 0.531 206 A N -0.138 122.650 122.820 -0.054 0.000 2.324 206 A HA 0.835 5.155 4.320 0.000 0.000 0.330 206 A C 0.579 178.115 177.584 -0.080 0.000 1.165 206 A CA 0.705 52.706 52.037 -0.061 0.000 0.813 206 A CB 1.317 20.281 19.000 -0.059 0.000 1.197 206 A HN 1.620 nan 8.150 nan 0.000 0.484 207 S N 1.902 117.548 115.700 -0.090 0.000 2.481 207 S HA 0.152 4.622 4.470 0.000 0.000 0.282 207 S C 1.235 175.743 174.600 -0.154 0.000 1.243 207 S CA -0.356 57.769 58.200 -0.124 0.000 1.078 207 S CB -0.007 63.116 63.200 -0.128 0.000 0.916 207 S HN 0.679 nan 8.310 nan 0.000 0.495 208 V N 6.681 126.487 119.914 -0.180 0.000 2.343 208 V HA -0.140 3.980 4.120 0.000 0.000 0.247 208 V C 2.597 178.521 176.094 -0.283 0.000 1.051 208 V CA 2.193 64.375 62.300 -0.197 0.000 1.036 208 V CB -0.703 31.019 31.823 -0.167 0.000 0.654 208 V HN 0.944 nan 8.190 nan 0.000 0.451 209 K N 0.001 120.131 120.400 -0.450 0.000 2.032 209 K HA -0.245 4.075 4.320 0.000 0.000 0.209 209 K C 1.759 178.208 176.600 -0.252 0.000 1.048 209 K CA 2.090 58.040 56.287 -0.561 0.000 0.927 209 K CB -0.229 31.888 32.500 -0.639 0.000 0.712 209 K HN 0.437 nan 8.250 nan 0.000 0.441 210 D N 0.425 120.708 120.400 -0.194 0.000 2.224 210 D HA -0.127 4.513 4.640 0.000 0.000 0.205 210 D C 1.803 178.036 176.300 -0.111 0.000 0.965 210 D CA 0.760 54.685 54.000 -0.124 0.000 0.852 210 D CB -0.019 40.719 40.800 -0.104 0.000 0.947 210 D HN 0.326 nan 8.370 nan 0.000 0.494 211 M N 0.093 119.615 119.600 -0.130 0.000 2.086 211 M HA -0.112 4.368 4.480 0.000 0.000 0.261 211 M C 1.895 178.115 176.300 -0.133 0.000 1.067 211 M CA 1.376 56.603 55.300 -0.122 0.000 1.116 211 M CB 0.117 32.639 32.600 -0.129 0.000 1.348 211 M HN -0.090 nan 8.290 nan 0.000 0.407 212 I N -0.246 120.234 120.570 -0.150 0.000 2.333 212 I HA -0.195 3.975 4.170 0.000 0.000 0.246 212 I C 0.699 176.756 176.117 -0.100 0.000 1.106 212 I CA 0.595 61.791 61.300 -0.173 0.000 1.411 212 I CB -0.489 37.398 38.000 -0.187 0.000 1.082 212 I HN 0.436 nan 8.210 nan 0.000 0.420 213 N N 1.760 120.426 118.700 -0.057 0.000 2.705 213 N HA -0.238 4.502 4.740 0.000 0.000 0.255 213 N C -0.738 174.778 175.510 0.009 0.000 1.008 213 N CA 0.639 53.673 53.050 -0.026 0.000 0.742 213 N CB -0.615 37.846 38.487 -0.044 0.000 0.906 213 N HN 0.376 nan 8.380 nan 0.000 0.541 214 D N -0.839 119.603 120.400 0.071 0.000 2.474 214 D HA 0.152 4.792 4.640 0.000 0.000 0.234 214 D C -0.172 176.254 176.300 0.211 0.000 1.323 214 D CA -0.483 53.584 54.000 0.111 0.000 0.915 214 D CB 0.250 41.106 40.800 0.094 0.000 1.487 214 D HN 0.209 nan 8.370 nan 0.000 0.524 215 D N 1.273 121.762 120.400 0.150 0.000 2.310 215 D HA -0.012 4.628 4.640 0.000 0.000 0.212 215 D C 1.891 178.227 176.300 0.060 0.000 0.965 215 D CA 1.247 55.329 54.000 0.136 0.000 0.879 215 D CB 0.505 41.334 40.800 0.048 0.000 0.921 215 D HN 0.427 nan 8.370 nan 0.000 0.510 216 A N -0.353 122.512 122.820 0.074 0.000 1.969 216 A HA -0.119 4.201 4.320 0.000 0.000 0.218 216 A C 1.943 179.575 177.584 0.080 0.000 1.169 216 A CA 0.950 53.012 52.037 0.041 0.000 0.635 216 A CB -1.120 17.910 19.000 0.050 0.000 0.810 216 A HN 0.588 nan 8.150 nan 0.000 0.445 217 W N 1.469 122.765 121.300 -0.007 0.000 2.358 217 W HA -0.191 4.469 4.660 0.000 0.000 0.303 217 W C 2.029 178.556 176.519 0.013 0.000 1.208 217 W CA 1.683 59.031 57.345 0.006 0.000 1.274 217 W CB -0.311 29.152 29.460 0.005 0.000 1.138 217 W HN 0.485 nan 8.180 nan 0.000 0.515 218 N N 0.374 119.066 118.700 -0.014 0.000 2.043 218 N HA -0.246 4.494 4.740 0.000 0.000 0.193 218 N C 1.890 177.273 175.510 -0.212 0.000 1.037 218 N CA 2.173 55.065 53.050 -0.263 0.000 0.851 218 N CB -0.306 38.068 38.487 -0.188 0.000 1.027 218 N HN 0.264 nan 8.380 nan 0.000 0.422 219 R N 0.206 120.620 120.500 -0.144 0.000 2.062 219 R HA -0.112 4.228 4.340 0.000 0.000 0.231 219 R C 1.505 177.747 176.300 -0.096 0.000 1.136 219 R CA 1.955 58.001 56.100 -0.090 0.000 0.948 219 R CB -0.324 29.892 30.300 -0.140 0.000 0.845 219 R HN 0.507 nan 8.270 nan 0.000 0.430 220 D N -1.549 118.784 120.400 -0.111 0.000 2.339 220 D HA -0.006 4.634 4.640 0.000 0.000 0.217 220 D C 0.895 177.109 176.300 -0.143 0.000 1.050 220 D CA 0.580 54.522 54.000 -0.097 0.000 0.856 220 D CB 0.492 41.263 40.800 -0.048 0.000 0.922 220 D HN -0.004 nan 8.370 nan 0.000 0.518 221 T N -1.160 113.226 114.554 -0.279 0.000 3.280 221 T HA 0.094 4.445 4.350 0.000 0.000 0.256 221 T C 0.925 175.357 174.700 -0.446 0.000 0.995 221 T CA -0.194 61.703 62.100 -0.339 0.000 1.144 221 T CB -0.554 68.096 68.868 -0.364 0.000 1.140 221 T HN 0.063 nan 8.240 nan 0.000 0.423 222 F N 2.686 122.004 119.950 -1.053 0.000 2.046 222 F HA -0.035 4.493 4.527 0.000 0.000 0.297 222 F C 1.850 177.378 175.800 -0.454 0.000 1.123 222 F CA 1.118 58.559 58.000 -0.930 0.000 1.199 222 F CB -0.723 37.432 39.000 -1.409 0.000 0.972 222 F HN -0.033 nan 8.300 nan 0.000 0.474 223 L N 0.699 121.614 121.223 -0.513 0.000 2.017 223 L HA -0.111 4.229 4.340 0.000 0.000 0.208 223 L C -0.357 176.320 176.870 -0.321 0.000 1.073 223 L CA 2.167 56.734 54.840 -0.454 0.000 0.745 223 L CB -2.565 39.390 42.059 -0.174 0.000 0.894 223 L HN 0.087 nan 8.230 nan 0.000 0.432 224 P HA -0.072 nan 4.420 nan 0.000 0.218 224 P C 1.605 178.811 177.300 -0.157 0.000 1.149 224 P CA 1.257 64.260 63.100 -0.161 0.000 0.817 224 P CB -0.018 31.609 31.700 -0.121 0.000 0.785 225 T N -0.848 113.600 114.554 -0.178 0.000 2.737 225 T HA -0.082 4.268 4.350 0.000 0.000 0.265 225 T C 1.844 176.461 174.700 -0.137 0.000 1.038 225 T CA 1.243 63.269 62.100 -0.123 0.000 1.144 225 T CB -1.009 67.811 68.868 -0.079 0.000 0.866 225 T HN -0.116 nan 8.240 nan 0.000 0.434 226 V N 1.572 121.345 119.914 -0.234 0.000 2.343 226 V HA -0.081 4.039 4.120 0.000 0.000 0.247 226 V C 2.915 178.908 176.094 -0.169 0.000 1.051 226 V CA 1.942 64.109 62.300 -0.221 0.000 1.036 226 V CB -1.418 30.169 31.823 -0.395 0.000 0.654 226 V HN 0.600 nan 8.190 nan 0.000 0.451 227 G N 0.011 108.696 108.800 -0.192 0.000 2.450 227 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 227 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 227 G C 1.422 176.254 174.900 -0.114 0.000 1.130 227 G CA 0.720 45.731 45.100 -0.148 0.000 0.760 227 G HN 0.556 nan 8.290 nan 0.000 0.557 228 K N -0.473 119.868 120.400 -0.097 0.000 2.414 228 K HA 0.258 4.578 4.320 0.000 0.000 0.204 228 K C 1.896 178.467 176.600 -0.048 0.000 1.026 228 K CA -0.477 55.768 56.287 -0.070 0.000 1.108 228 K CB 0.699 33.162 32.500 -0.062 0.000 0.855 228 K HN 0.017 nan 8.250 nan 0.000 0.517 229 R N 1.589 122.061 120.500 -0.046 0.000 2.105 229 R HA -0.106 4.234 4.340 0.000 0.000 0.239 229 R C 1.940 178.238 176.300 -0.004 0.000 1.135 229 R CA 2.048 58.135 56.100 -0.020 0.000 0.967 229 R CB -0.912 29.380 30.300 -0.015 0.000 0.861 229 R HN 0.314 nan 8.270 nan 0.000 0.442 230 G N -0.663 108.134 108.800 -0.005 0.000 2.422 230 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 230 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 230 G C 1.526 176.428 174.900 0.003 0.000 1.146 230 G CA 0.753 45.858 45.100 0.010 0.000 0.769 230 G HN 0.489 nan 8.290 nan 0.000 0.547 231 A N 1.065 123.879 122.820 -0.010 0.000 1.930 231 A HA 0.356 4.676 4.320 0.000 0.000 0.217 231 A C 2.783 180.365 177.584 -0.003 0.000 1.175 231 A CA 1.985 54.016 52.037 -0.009 0.000 0.627 231 A CB -0.649 18.339 19.000 -0.019 0.000 0.815 231 A HN 0.714 nan 8.150 nan 0.000 0.443 232 A N -0.019 122.799 122.820 -0.004 0.000 1.933 232 A HA -0.068 4.252 4.320 0.000 0.000 0.218 232 A C 2.093 179.682 177.584 0.009 0.000 1.175 232 A CA 1.509 53.547 52.037 0.002 0.000 0.628 232 A CB -0.545 18.456 19.000 0.002 0.000 0.814 232 A HN 0.498 nan 8.150 nan 0.000 0.444 233 I N -0.471 120.107 120.570 0.012 0.000 2.286 233 I HA -0.203 3.967 4.170 0.000 0.000 0.245 233 I C 2.195 178.323 176.117 0.017 0.000 1.104 233 I CA 1.087 62.398 61.300 0.018 0.000 1.397 233 I CB -0.247 37.768 38.000 0.024 0.000 1.072 233 I HN 0.283 nan 8.210 nan 0.000 0.417 234 I N 0.738 121.317 120.570 0.015 0.000 2.394 234 I HA -0.296 3.874 4.170 0.000 0.000 0.251 234 I C 2.084 178.208 176.117 0.011 0.000 1.136 234 I CA 1.556 62.865 61.300 0.014 0.000 1.425 234 I CB -0.380 37.627 38.000 0.012 0.000 1.079 234 I HN 0.274 nan 8.210 nan 0.000 0.425 235 D N 0.759 121.164 120.400 0.008 0.000 2.224 235 D HA -0.106 4.535 4.640 0.000 0.000 0.205 235 D C 2.062 178.368 176.300 0.009 0.000 0.965 235 D CA 1.239 55.242 54.000 0.007 0.000 0.852 235 D CB 0.251 41.054 40.800 0.004 0.000 0.947 235 D HN 0.298 nan 8.370 nan 0.000 0.494 236 A N -0.076 122.751 122.820 0.011 0.000 1.887 236 A HA 0.100 4.420 4.320 0.000 0.000 0.212 236 A C 2.209 179.801 177.584 0.013 0.000 1.198 236 A CA 0.529 52.573 52.037 0.012 0.000 0.628 236 A CB -0.118 18.891 19.000 0.015 0.000 0.847 236 A HN 0.105 nan 8.150 nan 0.000 0.449 237 R N -1.763 118.746 120.500 0.015 0.000 2.210 237 R HA 0.211 4.551 4.340 0.000 0.000 0.203 237 R C 1.451 177.760 176.300 0.014 0.000 1.010 237 R CA 0.710 56.819 56.100 0.016 0.000 1.008 237 R CB 0.088 30.400 30.300 0.021 0.000 0.923 237 R HN 0.681 nan 8.270 nan 0.000 0.469 238 G N 0.649 109.457 108.800 0.013 0.000 2.234 238 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 238 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 238 G C 0.209 175.118 174.900 0.014 0.000 0.997 238 G CA 0.175 45.282 45.100 0.012 0.000 0.623 238 G HN 0.275 nan 8.290 nan 0.000 0.514 239 V N -2.038 117.887 119.914 0.018 0.000 3.158 239 V HA 0.934 5.054 4.120 0.000 0.000 0.311 239 V C 0.678 176.788 176.094 0.027 0.000 1.181 239 V CA -0.121 62.191 62.300 0.021 0.000 1.054 239 V CB 1.263 33.099 31.823 0.022 0.000 1.085 239 V HN 0.662 nan 8.190 nan 0.000 0.446 240 S N 1.202 116.922 115.700 0.032 0.000 2.587 240 S HA 0.229 4.699 4.470 0.000 0.000 0.260 240 S C 0.764 175.390 174.600 0.044 0.000 1.353 240 S CA 0.152 58.375 58.200 0.039 0.000 0.995 240 S CB 0.648 63.875 63.200 0.045 0.000 0.912 240 S HN 1.417 nan 8.310 nan 0.000 0.568 241 S N 0.499 116.228 115.700 0.048 0.000 4.183 241 S HA 0.397 4.867 4.470 0.000 0.000 0.195 241 S C 1.036 175.671 174.600 0.058 0.000 1.421 241 S CA -0.312 57.918 58.200 0.050 0.000 0.920 241 S CB -0.218 63.011 63.200 0.049 0.000 1.525 241 S HN 0.746 nan 8.310 nan 0.000 0.447 242 A N 3.128 125.987 122.820 0.064 0.000 1.865 242 A HA 0.120 4.440 4.320 0.000 0.000 0.217 242 A C 2.438 180.067 177.584 0.075 0.000 1.191 242 A CA 1.551 53.634 52.037 0.076 0.000 0.623 242 A CB -1.423 17.633 19.000 0.093 0.000 0.826 242 A HN 1.066 nan 8.150 nan 0.000 0.444 243 A N 0.101 122.964 122.820 0.071 0.000 1.933 243 A HA -0.076 4.244 4.320 0.000 0.000 0.218 243 A C 2.456 180.072 177.584 0.053 0.000 1.175 243 A CA 2.348 54.423 52.037 0.063 0.000 0.628 243 A CB -0.882 18.151 19.000 0.056 0.000 0.814 243 A HN 0.902 nan 8.150 nan 0.000 0.444 244 S N -0.044 115.686 115.700 0.050 0.000 2.414 244 S HA 0.194 4.664 4.470 0.000 0.000 0.227 244 S C 2.044 176.670 174.600 0.044 0.000 1.022 244 S CA 0.925 59.153 58.200 0.046 0.000 0.958 244 S CB -0.459 62.769 63.200 0.047 0.000 0.797 244 S HN 0.780 nan 8.310 nan 0.000 0.493 245 A N 2.085 124.931 122.820 0.044 0.000 1.930 245 A HA 0.374 4.695 4.320 0.000 0.000 0.217 245 A C 2.465 180.068 177.584 0.031 0.000 1.175 245 A CA 1.442 53.497 52.037 0.031 0.000 0.627 245 A CB -1.302 17.719 19.000 0.035 0.000 0.815 245 A HN 0.714 nan 8.150 nan 0.000 0.443 246 A N 0.339 123.187 122.820 0.046 0.000 1.898 246 A HA -0.204 4.116 4.320 0.000 0.000 0.216 246 A C 1.940 179.552 177.584 0.045 0.000 1.181 246 A CA 2.010 54.077 52.037 0.050 0.000 0.620 246 A CB -0.765 18.274 19.000 0.065 0.000 0.819 246 A HN 0.661 nan 8.150 nan 0.000 0.442 247 N N 0.101 118.827 118.700 0.043 0.000 2.120 247 N HA -0.073 4.667 4.740 0.000 0.000 0.188 247 N C 1.732 177.269 175.510 0.044 0.000 1.024 247 N CA 1.812 54.886 53.050 0.039 0.000 0.852 247 N CB -0.320 38.189 38.487 0.036 0.000 1.003 247 N HN 0.335 nan 8.380 nan 0.000 0.424 248 A N 0.171 123.018 122.820 0.045 0.000 1.933 248 A HA 0.052 4.373 4.320 0.000 0.000 0.218 248 A C 2.307 179.933 177.584 0.070 0.000 1.175 248 A CA 1.720 53.789 52.037 0.052 0.000 0.628 248 A CB -1.146 17.874 19.000 0.033 0.000 0.814 248 A HN 0.472 nan 8.150 nan 0.000 0.444 249 A N -0.148 122.702 122.820 0.050 0.000 1.898 249 A HA -0.043 4.277 4.320 0.000 0.000 0.216 249 A C 2.093 179.745 177.584 0.113 0.000 1.181 249 A CA 1.457 53.526 52.037 0.054 0.000 0.620 249 A CB -0.536 18.479 19.000 0.026 0.000 0.819 249 A HN 0.483 nan 8.150 nan 0.000 0.442 250 I N -0.179 120.446 120.570 0.092 0.000 2.252 250 I HA -0.218 3.952 4.170 0.000 0.000 0.245 250 I C 1.857 178.060 176.117 0.144 0.000 1.102 250 I CA 1.347 62.710 61.300 0.104 0.000 1.385 250 I CB -0.349 37.687 38.000 0.059 0.000 1.064 250 I HN 0.224 nan 8.210 nan 0.000 0.414 251 D N -0.245 120.220 120.400 0.107 0.000 2.117 251 D HA -0.235 4.405 4.640 0.000 0.000 0.197 251 D C 2.026 178.428 176.300 0.170 0.000 0.987 251 D CA 1.246 55.305 54.000 0.098 0.000 0.829 251 D CB -0.437 40.398 40.800 0.057 0.000 0.961 251 D HN 0.376 nan 8.370 nan 0.000 0.460 252 H N 0.913 120.029 119.070 0.077 0.000 2.253 252 H HA -0.109 4.447 4.556 0.000 0.000 0.296 252 H C 2.108 177.564 175.328 0.213 0.000 1.074 252 H CA 1.141 57.242 56.048 0.088 0.000 1.263 252 H CB -0.186 29.605 29.762 0.049 0.000 1.363 252 H HN 0.022 nan 8.280 nan 0.000 0.489 253 I N 0.927 121.777 120.570 0.467 0.000 2.286 253 I HA -0.257 3.914 4.170 0.000 0.000 0.248 253 I C 2.697 178.966 176.117 0.253 0.000 1.115 253 I CA 1.231 62.771 61.300 0.400 0.000 1.392 253 I CB -1.539 36.607 38.000 0.244 0.000 1.065 253 I HN 0.463 nan 8.210 nan 0.000 0.418 254 H N 1.694 120.843 119.070 0.132 0.000 2.290 254 H HA -0.190 4.366 4.556 0.000 0.000 0.298 254 H C 1.581 176.960 175.328 0.085 0.000 1.087 254 H CA 2.170 58.266 56.048 0.079 0.000 1.291 254 H CB 0.113 29.910 29.762 0.060 0.000 1.369 254 H HN 0.254 nan 8.280 nan 0.000 0.492 255 D N -0.227 120.343 120.400 0.282 0.000 2.144 255 D HA -0.139 4.501 4.640 0.000 0.000 0.200 255 D C 2.067 178.468 176.300 0.168 0.000 0.978 255 D CA 0.568 54.684 54.000 0.193 0.000 0.833 255 D CB -0.663 40.211 40.800 0.122 0.000 0.961 255 D HN 0.440 nan 8.370 nan 0.000 0.470 256 W N 1.591 122.862 121.300 -0.048 0.000 2.354 256 W HA -0.151 4.509 4.660 0.000 0.000 0.315 256 W C 2.003 178.506 176.519 -0.028 0.000 1.206 256 W CA 0.887 58.210 57.345 -0.037 0.000 1.290 256 W CB -0.737 28.706 29.460 -0.029 0.000 1.152 256 W HN -0.187 nan 8.180 nan 0.000 0.489 257 V N 0.890 120.824 119.914 0.032 0.000 2.323 257 V HA -0.244 3.876 4.120 0.000 0.000 0.244 257 V C 2.309 178.337 176.094 -0.110 0.000 1.041 257 V CA 1.880 64.093 62.300 -0.145 0.000 1.025 257 V CB -0.877 30.831 31.823 -0.191 0.000 0.656 257 V HN 0.101 nan 8.190 nan 0.000 0.451 258 L N -0.200 120.936 121.223 -0.145 0.000 2.375 258 L HA 0.435 4.775 4.340 0.000 0.000 0.215 258 L C 1.055 177.891 176.870 -0.058 0.000 1.108 258 L CA 0.752 55.496 54.840 -0.160 0.000 0.830 258 L CB -0.443 41.403 42.059 -0.356 0.000 0.959 258 L HN 0.537 nan 8.230 nan 0.000 0.457 259 G N 0.116 108.919 108.800 0.004 0.000 2.788 259 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 259 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 259 G C 0.327 175.268 174.900 0.068 0.000 1.147 259 G CA -0.194 44.933 45.100 0.045 0.000 0.755 259 G HN 0.131 nan 8.290 nan 0.000 0.634 260 T N -0.757 113.844 114.554 0.078 0.000 3.086 260 T HA 0.562 4.912 4.350 0.000 0.000 0.250 260 T C 1.738 176.488 174.700 0.085 0.000 1.074 260 T CA 1.547 63.700 62.100 0.089 0.000 0.988 260 T CB 0.221 69.143 68.868 0.090 0.000 0.988 260 T HN 2.655 nan 8.240 nan 0.000 0.530 261 A N 0.361 123.223 122.820 0.071 0.000 2.745 261 A HA 0.135 4.455 4.320 0.000 0.000 0.296 261 A C 1.801 179.430 177.584 0.074 0.000 1.500 261 A CA 1.159 53.233 52.037 0.063 0.000 0.766 261 A CB -2.155 16.879 19.000 0.056 0.000 1.030 261 A HN 2.079 nan 8.150 nan 0.000 0.489 262 G N -1.919 106.937 108.800 0.094 0.000 2.284 262 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 262 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 262 G C 0.319 175.337 174.900 0.197 0.000 1.021 262 G CA 0.662 45.839 45.100 0.127 0.000 0.619 262 G HN 1.019 nan 8.290 nan 0.000 0.510 263 K N 0.270 120.764 120.400 0.158 0.000 2.414 263 K HA 0.228 4.548 4.320 0.000 0.000 0.272 263 K C 0.060 176.855 176.600 0.325 0.000 0.993 263 K CA -0.091 56.302 56.287 0.178 0.000 0.964 263 K CB 0.382 32.950 32.500 0.114 0.000 0.925 263 K HN 0.257 nan 8.250 nan 0.000 0.487 264 W N 0.559 121.871 121.300 0.021 0.000 2.375 264 W HA 0.346 5.006 4.660 0.000 0.000 0.336 264 W C 0.921 177.445 176.519 0.008 0.000 1.160 264 W CA -0.403 56.935 57.345 -0.011 0.000 1.266 264 W CB 0.621 30.074 29.460 -0.011 0.000 1.195 264 W HN 0.429 nan 8.180 nan 0.000 0.599 265 T N 0.041 114.681 114.554 0.142 0.000 2.681 265 T HA 0.577 4.927 4.350 0.000 0.000 0.296 265 T C -1.136 173.474 174.700 -0.150 0.000 1.157 265 T CA -0.444 61.611 62.100 -0.074 0.000 1.025 265 T CB 1.158 69.918 68.868 -0.181 0.000 1.441 265 T HN 0.143 nan 8.240 nan 0.000 0.504 266 T N 2.446 116.795 114.554 -0.342 0.000 2.807 266 T HA 0.718 5.069 4.350 0.000 0.000 0.279 266 T C -0.721 173.848 174.700 -0.220 0.000 0.993 266 T CA -0.486 61.514 62.100 -0.167 0.000 0.970 266 T CB 0.746 69.633 68.868 0.032 0.000 0.950 266 T HN 0.468 nan 8.240 nan 0.000 0.441 267 M N 2.024 121.496 119.600 -0.213 0.000 2.324 267 M HA 0.442 4.923 4.480 0.000 0.000 0.288 267 M C 0.279 176.490 176.300 -0.148 0.000 1.097 267 M CA -0.842 54.305 55.300 -0.255 0.000 0.928 267 M CB 2.369 34.638 32.600 -0.551 0.000 1.648 267 M HN 0.767 nan 8.290 nan 0.000 0.460 268 G N 4.752 113.513 108.800 -0.066 0.000 2.444 268 G HA2 0.561 4.521 3.960 0.000 0.000 0.303 268 G HA3 0.561 4.521 3.960 0.000 0.000 0.303 268 G C -0.437 174.447 174.900 -0.028 0.000 1.032 268 G CA -0.318 44.767 45.100 -0.024 0.000 1.137 268 G HN 0.735 nan 8.290 nan 0.000 0.430 269 I N 0.319 120.910 120.570 0.036 0.000 3.067 269 I HA 0.694 4.864 4.170 0.000 0.000 0.312 269 I C -2.812 173.432 176.117 0.213 0.000 1.073 269 I CA -3.575 57.727 61.300 0.003 0.000 1.016 269 I CB 2.543 40.358 38.000 -0.310 0.000 1.227 269 I HN 0.066 nan 8.210 nan 0.000 0.456 270 P HA 0.092 nan 4.420 nan 0.000 0.276 270 P C -0.491 176.954 177.300 0.242 0.000 1.243 270 P CA 0.013 63.259 63.100 0.242 0.000 0.768 270 P CB 0.925 32.755 31.700 0.217 0.000 0.856 271 S N 2.321 118.194 115.700 0.289 0.000 2.549 271 S HA 0.048 4.518 4.470 0.000 0.000 0.283 271 S C 0.824 175.485 174.600 0.102 0.000 1.320 271 S CA -0.301 58.055 58.200 0.260 0.000 1.058 271 S CB -0.043 63.341 63.200 0.306 0.000 0.882 271 S HN 0.454 nan 8.310 nan 0.000 0.498 272 D N 2.643 123.043 120.400 -0.000 0.000 2.340 272 D HA 0.229 4.869 4.640 0.000 0.000 0.217 272 D C 1.177 177.463 176.300 -0.024 0.000 1.081 272 D CA 0.505 54.495 54.000 -0.016 0.000 0.842 272 D CB -0.344 40.422 40.800 -0.055 0.000 0.934 272 D HN 0.833 nan 8.370 nan 0.000 0.511 273 G N -0.315 108.486 108.800 0.002 0.000 2.195 273 G HA2 -0.248 3.713 3.960 0.000 0.000 0.224 273 G HA3 -0.248 3.713 3.960 0.000 0.000 0.224 273 G C 0.331 175.223 174.900 -0.013 0.000 0.990 273 G CA 0.019 45.119 45.100 -0.000 0.000 0.639 273 G HN 0.359 nan 8.290 nan 0.000 0.514 274 S N 0.191 115.859 115.700 -0.053 0.000 2.560 274 S HA 0.390 4.860 4.470 0.000 0.000 0.284 274 S C 0.716 175.402 174.600 0.143 0.000 1.327 274 S CA 0.765 58.895 58.200 -0.116 0.000 1.055 274 S CB 0.045 63.101 63.200 -0.241 0.000 0.868 274 S HN 0.984 nan 8.310 nan 0.000 0.506 275 Y N -0.093 120.279 120.300 0.120 0.000 4.079 275 Y HA -0.262 4.288 4.550 0.000 0.000 0.223 275 Y C 1.401 177.307 175.900 0.009 0.000 1.155 275 Y CA 0.969 59.135 58.100 0.111 0.000 1.805 275 Y CB -2.183 36.425 38.460 0.247 0.000 1.571 275 Y HN 1.193 nan 8.280 nan 0.000 0.654 276 G N -0.836 108.005 108.800 0.068 0.000 2.166 276 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 276 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 276 G C 0.035 174.915 174.900 -0.033 0.000 0.986 276 G CA 0.109 45.213 45.100 0.007 0.000 0.683 276 G HN 0.406 nan 8.290 nan 0.000 0.527 277 I N 1.170 121.734 120.570 -0.010 0.000 2.352 277 I HA 0.262 4.432 4.170 0.000 0.000 0.290 277 I C -1.769 174.326 176.117 -0.036 0.000 1.036 277 I CA -3.154 58.073 61.300 -0.121 0.000 1.336 277 I CB 0.492 38.372 38.000 -0.200 0.000 1.407 277 I HN -0.155 nan 8.210 nan 0.000 0.497 278 P HA -0.012 nan 4.420 nan 0.000 0.264 278 P C -0.223 177.091 177.300 0.024 0.000 1.183 278 P CA 0.107 63.196 63.100 -0.018 0.000 0.763 278 P CB 0.396 32.075 31.700 -0.034 0.000 0.807 279 E N 1.643 121.865 120.200 0.037 0.000 2.442 279 E HA 0.196 4.546 4.350 0.000 0.000 0.262 279 E C 1.384 178.041 176.600 0.095 0.000 1.004 279 E CA 0.829 57.267 56.400 0.063 0.000 0.928 279 E CB -0.134 29.594 29.700 0.045 0.000 0.937 279 E HN 0.753 nan 8.360 nan 0.000 0.446 280 G N 1.660 110.541 108.800 0.136 0.000 2.336 280 G HA2 -0.304 3.656 3.960 0.000 0.000 0.233 280 G HA3 -0.304 3.656 3.960 0.000 0.000 0.233 280 G C 0.376 175.429 174.900 0.254 0.000 1.053 280 G CA 0.023 45.247 45.100 0.206 0.000 0.625 280 G HN 0.459 nan 8.290 nan 0.000 0.511 281 V N 3.719 123.718 119.914 0.142 0.000 2.485 281 V HA 0.242 4.363 4.120 0.000 0.000 0.287 281 V C 1.190 177.413 176.094 0.215 0.000 1.022 281 V CA -0.290 62.061 62.300 0.085 0.000 1.067 281 V CB 1.044 32.881 31.823 0.023 0.000 0.967 281 V HN 0.314 nan 8.190 nan 0.000 0.479 282 I N 6.306 127.002 120.570 0.209 0.000 2.505 282 I HA 0.243 4.413 4.170 0.000 0.000 0.287 282 I C -0.194 176.081 176.117 0.264 0.000 1.104 282 I CA 0.697 62.135 61.300 0.231 0.000 1.387 282 I CB -0.346 37.759 38.000 0.174 0.000 1.404 282 I HN 0.497 nan 8.210 nan 0.000 0.528 283 F N 3.717 123.714 119.950 0.078 0.000 2.588 283 F HA 0.629 5.157 4.527 0.000 0.000 0.310 283 F C 0.589 176.317 175.800 -0.120 0.000 1.082 283 F CA -0.703 57.254 58.000 -0.071 0.000 0.929 283 F CB 2.015 40.886 39.000 -0.215 0.000 1.254 283 F HN 0.441 nan 8.300 nan 0.000 0.455 284 G N 3.672 112.200 108.800 -0.453 0.000 2.361 284 G HA2 0.398 4.358 3.960 0.000 0.000 0.260 284 G HA3 0.398 4.358 3.960 0.000 0.000 0.260 284 G C -1.573 173.197 174.900 -0.216 0.000 1.261 284 G CA 0.203 45.147 45.100 -0.260 0.000 0.897 284 G HN 0.369 nan 8.290 nan 0.000 0.499 285 F N 2.660 122.579 119.950 -0.051 0.000 2.599 285 F HA 0.487 5.014 4.527 0.000 0.000 0.311 285 F C -2.066 173.487 175.800 -0.412 0.000 1.076 285 F CA -2.185 55.709 58.000 -0.178 0.000 0.937 285 F CB 3.164 42.132 39.000 -0.054 0.000 1.282 285 F HN 0.247 nan 8.300 nan 0.000 0.460 286 P HA 0.342 nan 4.420 nan 0.000 0.282 286 P C -1.225 175.763 177.300 -0.520 0.000 1.262 286 P CA -0.115 62.536 63.100 -0.748 0.000 0.773 286 P CB 1.500 32.181 31.700 -1.698 0.000 0.879 287 V N 0.403 120.096 119.914 -0.369 0.000 3.159 287 V HA 0.870 4.991 4.120 0.000 0.000 0.308 287 V C -0.364 175.608 176.094 -0.202 0.000 1.190 287 V CA -0.891 61.234 62.300 -0.292 0.000 1.037 287 V CB 1.776 33.466 31.823 -0.222 0.000 1.060 287 V HN 0.660 nan 8.190 nan 0.000 0.437 288 T N -0.487 113.984 114.554 -0.137 0.000 2.908 288 T HA 0.880 5.231 4.350 0.000 0.000 0.290 288 T C -0.167 174.541 174.700 0.014 0.000 1.034 288 T CA -0.020 62.062 62.100 -0.030 0.000 1.010 288 T CB 1.672 70.533 68.868 -0.011 0.000 1.068 288 T HN 1.718 nan 8.240 nan 0.000 0.481 289 T N -1.032 113.553 114.554 0.051 0.000 2.907 289 T HA 0.804 5.154 4.350 0.000 0.000 0.292 289 T C -1.060 173.685 174.700 0.075 0.000 1.043 289 T CA -0.770 61.385 62.100 0.092 0.000 1.003 289 T CB 2.216 71.168 68.868 0.140 0.000 1.084 289 T HN 1.003 nan 8.240 nan 0.000 0.483 290 E N 0.653 120.897 120.200 0.072 0.000 2.422 290 E HA 0.273 4.623 4.350 0.000 0.000 0.289 290 E C -0.893 175.722 176.600 0.026 0.000 0.985 290 E CA -0.665 55.759 56.400 0.040 0.000 0.812 290 E CB 0.921 30.636 29.700 0.025 0.000 1.226 290 E HN 0.944 nan 8.360 nan 0.000 0.419 291 N N 2.385 121.088 118.700 0.005 0.000 2.725 291 N HA -0.272 4.468 4.740 0.000 0.000 0.249 291 N C 0.530 176.024 175.510 -0.027 0.000 1.103 291 N CA 0.723 53.763 53.050 -0.017 0.000 0.707 291 N CB -0.903 37.572 38.487 -0.021 0.000 1.043 291 N HN 0.900 nan 8.380 nan 0.000 0.553 292 G N -1.372 107.420 108.800 -0.013 0.000 2.148 292 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 292 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 292 G C -0.300 174.641 174.900 0.068 0.000 0.981 292 G CA 0.723 45.791 45.100 -0.053 0.000 0.670 292 G HN 0.483 nan 8.290 nan 0.000 0.528 293 E N -0.831 119.441 120.200 0.121 0.000 2.312 293 E HA 0.608 4.959 4.350 0.000 0.000 0.267 293 E C -0.324 176.344 176.600 0.112 0.000 0.894 293 E CA -0.801 55.643 56.400 0.074 0.000 0.773 293 E CB 1.635 31.301 29.700 -0.057 0.000 1.241 293 E HN 0.439 nan 8.360 nan 0.000 0.432 294 Y N -1.009 119.338 120.300 0.079 0.000 2.567 294 Y HA 0.739 5.290 4.550 0.000 0.000 0.333 294 Y C -0.361 175.491 175.900 -0.079 0.000 1.106 294 Y CA -1.246 56.825 58.100 -0.048 0.000 1.157 294 Y CB 1.410 39.759 38.460 -0.184 0.000 1.277 294 Y HN 0.286 nan 8.280 nan 0.000 0.490 295 K N 2.361 122.841 120.400 0.134 0.000 2.581 295 K HA 0.460 4.780 4.320 0.000 0.000 0.249 295 K C -1.662 174.891 176.600 -0.079 0.000 0.966 295 K CA -0.539 55.752 56.287 0.008 0.000 0.811 295 K CB 1.474 33.944 32.500 -0.049 0.000 1.223 295 K HN 0.883 nan 8.250 nan 0.000 0.438 296 I N 3.986 124.487 120.570 -0.115 0.000 2.598 296 I HA 0.007 4.177 4.170 0.000 0.000 0.284 296 I C 0.314 176.278 176.117 -0.254 0.000 1.140 296 I CA -0.552 60.615 61.300 -0.222 0.000 1.420 296 I CB 1.037 38.861 38.000 -0.294 0.000 1.387 296 I HN 0.267 nan 8.210 nan 0.000 0.553 297 V N 7.554 127.229 119.914 -0.399 0.000 2.446 297 V HA 0.011 4.132 4.120 0.000 0.000 0.276 297 V C 0.495 176.444 176.094 -0.241 0.000 1.030 297 V CA -0.222 61.764 62.300 -0.523 0.000 1.033 297 V CB 0.384 31.518 31.823 -1.147 0.000 0.993 297 V HN 0.638 nan 8.190 nan 0.000 0.477 298 Q N 2.757 122.458 119.800 -0.165 0.000 2.193 298 Q HA 0.536 4.876 4.340 0.000 0.000 0.246 298 Q C 1.198 177.196 176.000 -0.004 0.000 0.959 298 Q CA 0.237 55.997 55.803 -0.072 0.000 0.904 298 Q CB 1.524 30.185 28.738 -0.128 0.000 1.238 298 Q HN 1.027 nan 8.270 nan 0.000 0.469 299 G N 0.286 109.112 108.800 0.043 0.000 2.157 299 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 299 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 299 G C -0.009 175.011 174.900 0.201 0.000 0.979 299 G CA 0.034 45.194 45.100 0.099 0.000 0.650 299 G HN 0.376 nan 8.290 nan 0.000 0.529 300 L N 1.226 122.634 121.223 0.308 0.000 2.439 300 L HA 0.499 4.839 4.340 0.000 0.000 0.269 300 L C 1.244 178.387 176.870 0.456 0.000 1.179 300 L CA 0.132 55.141 54.840 0.281 0.000 0.828 300 L CB 1.320 43.487 42.059 0.181 0.000 1.106 300 L HN 0.253 nan 8.230 nan 0.000 0.467 301 S N 3.347 119.358 115.700 0.519 0.000 2.537 301 S HA 0.452 4.922 4.470 0.000 0.000 0.275 301 S C -0.324 174.517 174.600 0.400 0.000 1.272 301 S CA -0.737 57.710 58.200 0.412 0.000 1.050 301 S CB 0.404 63.823 63.200 0.366 0.000 0.961 301 S HN 0.357 nan 8.310 nan 0.000 0.496 302 I N 5.163 125.900 120.570 0.279 0.000 2.405 302 I HA 0.292 4.462 4.170 0.000 0.000 0.280 302 I C -0.041 176.164 176.117 0.147 0.000 1.027 302 I CA -0.905 60.511 61.300 0.194 0.000 1.161 302 I CB 0.516 38.573 38.000 0.096 0.000 1.300 302 I HN 0.727 nan 8.210 nan 0.000 0.463 303 D N 4.639 125.141 120.400 0.169 0.000 2.414 303 D HA 0.369 5.009 4.640 0.000 0.000 0.251 303 D C 1.300 177.658 176.300 0.097 0.000 1.252 303 D CA -0.439 53.645 54.000 0.140 0.000 0.999 303 D CB 0.926 41.830 40.800 0.173 0.000 1.093 303 D HN 0.404 nan 8.370 nan 0.000 0.515 304 A N -0.268 122.609 122.820 0.094 0.000 1.892 304 A HA -0.183 4.137 4.320 0.000 0.000 0.218 304 A C 1.919 179.539 177.584 0.060 0.000 1.188 304 A CA 1.550 53.626 52.037 0.063 0.000 0.631 304 A CB -1.218 17.825 19.000 0.072 0.000 0.822 304 A HN 0.604 nan 8.150 nan 0.000 0.447 305 F N 1.407 121.337 119.950 -0.034 0.000 2.102 305 F HA -0.151 4.376 4.527 0.000 0.000 0.298 305 F C 2.572 178.259 175.800 -0.189 0.000 1.105 305 F CA 1.830 59.780 58.000 -0.084 0.000 1.239 305 F CB -0.500 38.481 39.000 -0.032 0.000 0.991 305 F HN 0.199 nan 8.300 nan 0.000 0.474 306 S N -0.278 115.329 115.700 -0.155 0.000 2.382 306 S HA -0.261 4.210 4.470 0.000 0.000 0.228 306 S C 1.842 176.200 174.600 -0.405 0.000 1.027 306 S CA 1.336 59.338 58.200 -0.330 0.000 0.991 306 S CB -0.458 62.797 63.200 0.092 0.000 0.823 306 S HN 0.445 nan 8.310 nan 0.000 0.469 307 Q N 1.230 120.889 119.800 -0.234 0.000 2.170 307 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 307 Q C 1.833 177.683 176.000 -0.250 0.000 0.976 307 Q CA 1.304 56.982 55.803 -0.208 0.000 0.858 307 Q CB -0.178 28.495 28.738 -0.107 0.000 0.907 307 Q HN 0.332 nan 8.270 nan 0.000 0.433 308 E N -0.352 119.671 120.200 -0.294 0.000 2.107 308 E HA -0.093 4.257 4.350 0.000 0.000 0.191 308 E C 1.929 178.296 176.600 -0.389 0.000 0.982 308 E CA 0.635 56.862 56.400 -0.287 0.000 0.809 308 E CB -0.027 29.528 29.700 -0.241 0.000 0.756 308 E HN 0.266 nan 8.360 nan 0.000 0.459 309 R N 0.548 120.659 120.500 -0.649 0.000 2.075 309 R HA 0.047 4.387 4.340 0.000 0.000 0.232 309 R C 2.521 178.592 176.300 -0.383 0.000 1.126 309 R CA 0.520 56.214 56.100 -0.676 0.000 0.963 309 R CB -0.754 28.751 30.300 -1.324 0.000 0.858 309 R HN 0.263 nan 8.270 nan 0.000 0.435 310 I N 1.089 121.446 120.570 -0.354 0.000 2.226 310 I HA -0.290 3.880 4.170 0.000 0.000 0.245 310 I C 1.725 177.798 176.117 -0.072 0.000 1.100 310 I CA 1.345 62.560 61.300 -0.143 0.000 1.374 310 I CB -0.407 37.440 38.000 -0.255 0.000 1.057 310 I HN 0.286 nan 8.210 nan 0.000 0.413 311 N N 0.077 118.693 118.700 -0.139 0.000 2.166 311 N HA -0.151 4.589 4.740 0.000 0.000 0.186 311 N C 1.861 177.326 175.510 -0.075 0.000 1.019 311 N CA 0.965 53.956 53.050 -0.099 0.000 0.856 311 N CB 0.088 38.509 38.487 -0.110 0.000 0.993 311 N HN 0.098 nan 8.380 nan 0.000 0.426 312 V N 0.166 120.018 119.914 -0.103 0.000 2.307 312 V HA -0.202 3.918 4.120 0.000 0.000 0.245 312 V C 2.404 178.467 176.094 -0.051 0.000 1.045 312 V CA 1.784 64.032 62.300 -0.087 0.000 1.024 312 V CB -0.676 31.074 31.823 -0.122 0.000 0.651 312 V HN 0.378 nan 8.190 nan 0.000 0.449 313 T N -0.293 114.240 114.554 -0.034 0.000 2.867 313 T HA -0.135 4.215 4.350 0.000 0.000 0.268 313 T C 1.834 176.585 174.700 0.085 0.000 1.057 313 T CA 1.556 63.651 62.100 -0.008 0.000 1.136 313 T CB -0.213 68.626 68.868 -0.049 0.000 0.874 313 T HN 0.269 nan 8.240 nan 0.000 0.466 314 L N 1.817 123.138 121.223 0.162 0.000 2.056 314 L HA 0.073 4.413 4.340 0.000 0.000 0.207 314 L C 2.179 179.076 176.870 0.045 0.000 1.078 314 L CA 1.814 56.757 54.840 0.171 0.000 0.749 314 L CB -1.041 41.045 42.059 0.046 0.000 0.901 314 L HN 0.272 nan 8.230 nan 0.000 0.433 315 N N -0.409 118.293 118.700 0.003 0.000 2.166 315 N HA -0.250 4.490 4.740 0.000 0.000 0.186 315 N C 1.834 177.331 175.510 -0.022 0.000 1.019 315 N CA 1.387 54.425 53.050 -0.020 0.000 0.856 315 N CB 0.087 38.554 38.487 -0.033 0.000 0.993 315 N HN 0.585 nan 8.380 nan 0.000 0.426 316 E N 0.741 120.929 120.200 -0.020 0.000 2.106 316 E HA -0.122 4.228 4.350 0.000 0.000 0.192 316 E C 2.184 178.767 176.600 -0.028 0.000 0.984 316 E CA 0.553 56.936 56.400 -0.029 0.000 0.806 316 E CB 0.051 29.727 29.700 -0.040 0.000 0.750 316 E HN 0.332 nan 8.360 nan 0.000 0.458 317 L N 0.519 121.734 121.223 -0.013 0.000 2.093 317 L HA -0.170 4.170 4.340 0.000 0.000 0.208 317 L C 2.486 179.319 176.870 -0.061 0.000 1.085 317 L CA 0.757 55.583 54.840 -0.024 0.000 0.755 317 L CB -0.229 41.852 42.059 0.036 0.000 0.904 317 L HN 0.250 nan 8.230 nan 0.000 0.435 318 L N -0.790 120.403 121.223 -0.049 0.000 2.201 318 L HA -0.161 4.179 4.340 0.000 0.000 0.212 318 L C 2.406 179.245 176.870 -0.053 0.000 1.105 318 L CA 0.993 55.793 54.840 -0.066 0.000 0.775 318 L CB -0.411 41.618 42.059 -0.050 0.000 0.913 318 L HN 0.295 nan 8.230 nan 0.000 0.440 319 E N 0.110 120.286 120.200 -0.039 0.000 2.107 319 E HA -0.195 4.155 4.350 0.000 0.000 0.191 319 E C 2.001 178.588 176.600 -0.022 0.000 0.982 319 E CA 0.934 57.318 56.400 -0.026 0.000 0.809 319 E CB 0.057 29.743 29.700 -0.024 0.000 0.756 319 E HN 0.528 nan 8.360 nan 0.000 0.459 320 E N 0.774 120.954 120.200 -0.034 0.000 2.106 320 E HA -0.205 4.145 4.350 0.000 0.000 0.192 320 E C 2.147 178.729 176.600 -0.030 0.000 0.984 320 E CA 0.677 57.060 56.400 -0.027 0.000 0.806 320 E CB 0.005 29.683 29.700 -0.037 0.000 0.750 320 E HN 0.206 nan 8.360 nan 0.000 0.458 321 Q N 0.989 120.740 119.800 -0.082 0.000 2.079 321 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 321 Q C 2.182 178.174 176.000 -0.013 0.000 0.974 321 Q CA 1.181 56.914 55.803 -0.116 0.000 0.840 321 Q CB -0.028 28.543 28.738 -0.277 0.000 0.898 321 Q HN 0.168 nan 8.270 nan 0.000 0.430 322 N N -0.334 118.361 118.700 -0.009 0.000 2.166 322 N HA -0.131 4.609 4.740 0.000 0.000 0.186 322 N C 1.624 177.178 175.510 0.073 0.000 1.019 322 N CA 1.452 54.519 53.050 0.027 0.000 0.856 322 N CB -0.202 38.290 38.487 0.008 0.000 0.993 322 N HN 0.344 nan 8.380 nan 0.000 0.426 323 G N 0.157 108.998 108.800 0.067 0.000 2.744 323 G HA2 -0.017 3.943 3.960 0.000 0.000 0.211 323 G HA3 -0.017 3.943 3.960 0.000 0.000 0.211 323 G C 1.382 176.393 174.900 0.186 0.000 1.143 323 G CA 0.934 46.102 45.100 0.113 0.000 0.788 323 G HN 0.364 nan 8.290 nan 0.000 0.534 324 V N -3.507 116.482 119.914 0.125 0.000 3.502 324 V HA 0.274 4.394 4.120 0.000 0.000 0.288 324 V C 1.997 178.090 176.094 -0.002 0.000 1.461 324 V CA 0.547 62.865 62.300 0.031 0.000 1.029 324 V CB 0.552 32.397 31.823 0.037 0.000 0.843 324 V HN 0.106 nan 8.190 nan 0.000 0.438 325 Q N 2.783 122.651 119.800 0.113 0.000 2.173 325 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 325 Q C 2.054 178.110 176.000 0.094 0.000 0.989 325 Q CA 2.907 58.779 55.803 0.115 0.000 0.872 325 Q CB -0.788 28.025 28.738 0.125 0.000 0.909 325 Q HN 1.059 nan 8.270 nan 0.000 0.420 326 H N -2.471 116.623 119.070 0.039 0.000 2.521 326 H HA -0.001 4.555 4.556 0.000 0.000 0.286 326 H C 1.031 176.376 175.328 0.029 0.000 1.034 326 H CA 0.827 56.893 56.048 0.030 0.000 1.278 326 H CB 0.015 29.792 29.762 0.024 0.000 1.386 326 H HN 0.140 nan 8.280 nan 0.000 0.567 327 L N 0.384 121.365 121.223 -0.404 0.000 2.509 327 L HA 0.158 4.498 4.340 0.000 0.000 0.222 327 L C 0.131 176.938 176.870 -0.105 0.000 1.123 327 L CA 0.208 54.890 54.840 -0.263 0.000 0.856 327 L CB -0.632 41.248 42.059 -0.300 0.000 0.985 327 L HN 0.271 nan 8.230 nan 0.000 0.456 328 L N -0.459 120.722 121.223 -0.069 0.000 2.375 328 L HA 0.652 4.992 4.340 0.000 0.000 0.271 328 L C 0.808 177.663 176.870 -0.025 0.000 1.107 328 L CA 0.207 55.020 54.840 -0.045 0.000 0.806 328 L CB 0.434 42.472 42.059 -0.035 0.000 1.146 328 L HN 0.313 nan 8.230 nan 0.000 0.447 329 G N 0.000 108.782 108.800 -0.031 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925