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 1lw0_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FXXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGXXX XXXXXXXXPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.743 174.700 0.071 0.000 1.109 7 T CA 0.000 62.144 62.100 0.074 0.000 1.349 7 T CB 0.000 68.917 68.868 0.082 0.000 0.612 8 V N 3.335 123.298 119.914 0.082 0.000 2.465 8 V HA 0.787 4.910 4.120 0.005 0.000 0.279 8 V C -2.334 173.815 176.094 0.092 0.000 1.045 8 V CA -2.005 60.343 62.300 0.080 0.000 0.938 8 V CB 0.901 32.773 31.823 0.081 0.000 0.986 8 V HN 0.937 nan 8.190 nan 0.000 0.467 9 P HA 0.284 nan 4.420 nan 0.000 0.271 9 P C -0.973 176.373 177.300 0.077 0.000 1.216 9 P CA 0.067 63.216 63.100 0.082 0.000 0.771 9 P CB 1.332 33.071 31.700 0.066 0.000 0.864 10 V N 2.837 122.789 119.914 0.062 0.000 2.962 10 V HA 0.591 4.714 4.120 0.005 0.000 0.313 10 V C 0.056 176.157 176.094 0.012 0.000 1.099 10 V CA -0.726 61.562 62.300 -0.021 0.000 0.971 10 V CB 2.363 34.087 31.823 -0.165 0.000 1.028 10 V HN 0.503 nan 8.190 nan 0.000 0.430 11 K N 1.657 122.051 120.400 -0.010 0.000 2.512 11 K HA 0.696 5.019 4.320 0.005 0.000 0.263 11 K C -1.377 175.317 176.600 0.156 0.000 0.966 11 K CA -0.879 55.504 56.287 0.159 0.000 0.851 11 K CB 2.685 35.240 32.500 0.093 0.000 1.395 11 K HN 0.488 nan 8.250 nan 0.000 0.440 12 L N 1.646 122.992 121.223 0.205 0.000 2.475 12 L HA 0.277 4.620 4.340 0.005 0.000 0.253 12 L C 0.386 177.260 176.870 0.006 0.000 1.198 12 L CA -0.384 54.503 54.840 0.078 0.000 0.814 12 L CB 0.240 42.242 42.059 -0.094 0.000 1.134 12 L HN 0.391 nan 8.230 nan 0.000 0.478 13 K N 1.220 121.607 120.400 -0.021 0.000 2.436 13 K HA 0.129 4.451 4.320 0.005 0.000 0.275 13 K C -2.240 174.347 176.600 -0.022 0.000 0.999 13 K CA -1.445 54.820 56.287 -0.036 0.000 0.980 13 K CB -0.034 32.446 32.500 -0.034 0.000 0.919 13 K HN 0.261 nan 8.250 nan 0.000 0.484 14 P HA -0.195 nan 4.420 nan 0.000 0.259 14 P C 0.651 177.950 177.300 -0.002 0.000 1.155 14 P CA 1.407 64.503 63.100 -0.007 0.000 0.759 14 P CB 0.212 31.906 31.700 -0.011 0.000 0.753 15 G N 2.333 111.138 108.800 0.008 0.000 2.284 15 G HA2 -0.313 3.650 3.960 0.005 0.000 0.261 15 G HA3 -0.313 3.650 3.960 0.005 0.000 0.261 15 G C 0.293 175.198 174.900 0.010 0.000 0.997 15 G CA 0.136 45.243 45.100 0.012 0.000 0.621 15 G HN 0.484 nan 8.290 nan 0.000 0.534 16 M N 0.744 120.340 119.600 -0.006 0.000 2.241 16 M HA 0.478 4.960 4.480 0.005 0.000 0.335 16 M C 0.287 176.561 176.300 -0.043 0.000 1.122 16 M CA -0.162 55.124 55.300 -0.023 0.000 1.164 16 M CB 0.734 33.309 32.600 -0.043 0.000 1.459 16 M HN 0.212 nan 8.290 nan 0.000 0.461 17 D N 0.500 120.877 120.400 -0.037 0.000 2.494 17 D HA 0.561 5.204 4.640 0.005 0.000 0.259 17 D C -0.298 175.875 176.300 -0.211 0.000 1.109 17 D CA -0.233 53.750 54.000 -0.029 0.000 1.040 17 D CB 1.422 42.294 40.800 0.120 0.000 1.175 17 D HN 0.658 nan 8.370 nan 0.000 0.584 18 G N -0.083 108.508 108.800 -0.348 0.000 2.572 18 G HA2 0.427 4.390 3.960 0.005 0.000 0.261 18 G HA3 0.427 4.390 3.960 0.005 0.000 0.261 18 G C -2.273 172.534 174.900 -0.156 0.000 1.197 18 G CA -0.919 43.743 45.100 -0.729 0.000 0.870 18 G HN 0.417 nan 8.290 nan 0.000 0.548 19 P HA 0.261 nan 4.420 nan 0.000 0.275 19 P C -0.987 176.471 177.300 0.265 0.000 1.228 19 P CA -0.172 62.993 63.100 0.109 0.000 0.786 19 P CB 1.258 33.011 31.700 0.088 0.000 0.927 20 K N 1.565 122.085 120.400 0.200 0.000 3.253 20 K HA 0.312 4.634 4.320 0.005 0.000 0.174 20 K C -0.654 176.018 176.600 0.121 0.000 1.071 20 K CA -0.447 55.944 56.287 0.172 0.000 0.836 20 K CB 0.990 33.576 32.500 0.144 0.000 0.922 20 K HN 0.175 nan 8.250 nan 0.000 0.565 21 V N 1.478 121.467 119.914 0.125 0.000 2.567 21 V HA 0.211 4.334 4.120 0.005 0.000 0.289 21 V C 0.449 176.607 176.094 0.106 0.000 1.049 21 V CA -0.736 61.634 62.300 0.117 0.000 0.969 21 V CB 1.212 33.111 31.823 0.126 0.000 0.995 21 V HN 0.367 nan 8.190 nan 0.000 0.471 22 K N 2.236 122.701 120.400 0.109 0.000 2.258 22 K HA 0.287 4.609 4.320 0.005 0.000 0.264 22 K C -0.119 176.548 176.600 0.112 0.000 1.007 22 K CA -0.381 55.959 56.287 0.090 0.000 0.941 22 K CB 0.439 32.985 32.500 0.077 0.000 0.966 22 K HN 0.616 nan 8.250 nan 0.000 0.480 23 Q N 2.746 122.586 119.800 0.066 0.000 2.322 23 Q HA 0.038 4.381 4.340 0.005 0.000 0.256 23 Q C -1.341 174.723 176.000 0.106 0.000 0.960 23 Q CA -0.390 55.448 55.803 0.058 0.000 0.934 23 Q CB 0.542 29.279 28.738 -0.002 0.000 1.200 23 Q HN 0.505 nan 8.270 nan 0.000 0.435 24 W N 6.992 128.326 121.300 0.058 0.000 2.223 24 W HA 0.206 4.868 4.660 0.004 0.000 0.334 24 W C -2.303 174.249 176.519 0.056 0.000 1.334 24 W CA -1.759 55.658 57.345 0.119 0.000 1.246 24 W CB 0.574 30.208 29.460 0.290 0.000 1.184 24 W HN 0.585 nan 8.180 nan 0.000 0.563 25 P HA 0.023 nan 4.420 nan 0.000 0.265 25 P C -0.579 176.772 177.300 0.084 0.000 1.187 25 P CA 0.618 63.654 63.100 -0.107 0.000 0.766 25 P CB 0.534 32.075 31.700 -0.265 0.000 0.820 26 L N 0.927 122.165 121.223 0.025 0.000 2.301 26 L HA 0.542 4.885 4.340 0.005 0.000 0.264 26 L C 0.702 177.551 176.870 -0.036 0.000 1.016 26 L CA -0.970 53.886 54.840 0.026 0.000 0.821 26 L CB 1.985 44.044 42.059 -0.001 0.000 1.346 26 L HN 0.302 nan 8.230 nan 0.000 0.429 27 T N -3.338 111.179 114.554 -0.061 0.000 2.897 27 T HA 0.093 4.446 4.350 0.005 0.000 0.294 27 T C 0.877 175.525 174.700 -0.087 0.000 1.004 27 T CA -0.450 61.606 62.100 -0.074 0.000 1.106 27 T CB 1.450 70.269 68.868 -0.081 0.000 0.949 27 T HN 0.796 nan 8.240 nan 0.000 0.520 28 E N 1.398 121.557 120.200 -0.067 0.000 2.136 28 E HA -0.331 4.021 4.350 0.005 0.000 0.202 28 E C 1.747 178.289 176.600 -0.097 0.000 1.019 28 E CA 2.061 58.421 56.400 -0.068 0.000 0.819 28 E CB -0.074 29.601 29.700 -0.042 0.000 0.739 28 E HN 0.926 nan 8.360 nan 0.000 0.458 29 E N 0.001 120.146 120.200 -0.092 0.000 2.021 29 E HA -0.255 4.098 4.350 0.005 0.000 0.200 29 E C 2.033 178.443 176.600 -0.317 0.000 1.015 29 E CA 1.598 57.923 56.400 -0.125 0.000 0.824 29 E CB 0.060 29.736 29.700 -0.039 0.000 0.762 29 E HN 0.103 nan 8.360 nan 0.000 0.454 30 K N 0.381 120.567 120.400 -0.356 0.000 2.074 30 K HA -0.175 4.147 4.320 0.005 0.000 0.209 30 K C 2.263 178.638 176.600 -0.375 0.000 1.048 30 K CA 1.195 57.182 56.287 -0.501 0.000 0.926 30 K CB -0.585 31.735 32.500 -0.300 0.000 0.713 30 K HN 0.359 nan 8.250 nan 0.000 0.444 31 I N 1.393 121.827 120.570 -0.227 0.000 2.142 31 I HA -0.301 3.872 4.170 0.005 0.000 0.240 31 I C 2.279 178.301 176.117 -0.159 0.000 1.078 31 I CA 1.464 62.668 61.300 -0.159 0.000 1.343 31 I CB -0.254 37.685 38.000 -0.102 0.000 1.046 31 I HN 0.176 nan 8.210 nan 0.000 0.405 32 K N 0.954 121.259 120.400 -0.158 0.000 2.103 32 K HA -0.160 4.163 4.320 0.005 0.000 0.207 32 K C 2.237 178.741 176.600 -0.159 0.000 1.048 32 K CA 1.460 57.674 56.287 -0.121 0.000 0.930 32 K CB -0.338 32.109 32.500 -0.089 0.000 0.716 32 K HN 0.335 nan 8.250 nan 0.000 0.444 33 A N 1.736 124.369 122.820 -0.313 0.000 1.883 33 A HA -0.154 4.169 4.320 0.005 0.000 0.217 33 A C 2.165 179.610 177.584 -0.232 0.000 1.186 33 A CA 1.312 53.102 52.037 -0.412 0.000 0.624 33 A CB -0.687 17.642 19.000 -1.118 0.000 0.822 33 A HN 0.168 nan 8.150 nan 0.000 0.444 34 L N -0.342 120.747 121.223 -0.222 0.000 2.046 34 L HA -0.172 4.171 4.340 0.005 0.000 0.208 34 L C 2.572 179.418 176.870 -0.040 0.000 1.077 34 L CA 1.204 55.976 54.840 -0.113 0.000 0.747 34 L CB -0.571 41.429 42.059 -0.099 0.000 0.896 34 L HN 0.301 nan 8.230 nan 0.000 0.432 35 V N -0.077 119.815 119.914 -0.036 0.000 2.237 35 V HA -0.336 3.787 4.120 0.005 0.000 0.245 35 V C 2.414 178.509 176.094 0.003 0.000 1.046 35 V CA 2.175 64.481 62.300 0.009 0.000 1.007 35 V CB -0.737 31.082 31.823 -0.006 0.000 0.638 35 V HN 0.530 nan 8.190 nan 0.000 0.445 36 E N 0.391 120.582 120.200 -0.016 0.000 2.048 36 E HA -0.274 4.078 4.350 0.005 0.000 0.202 36 E C 2.150 178.749 176.600 -0.002 0.000 1.021 36 E CA 2.476 58.875 56.400 -0.002 0.000 0.825 36 E CB -0.295 29.409 29.700 0.006 0.000 0.756 36 E HN 0.590 nan 8.360 nan 0.000 0.454 37 I N 0.557 121.122 120.570 -0.007 0.000 2.091 37 I HA -0.389 3.784 4.170 0.005 0.000 0.239 37 I C 2.754 178.841 176.117 -0.050 0.000 1.061 37 I CA 1.342 62.638 61.300 -0.008 0.000 1.317 37 I CB -0.506 37.492 38.000 -0.002 0.000 1.031 37 I HN 0.405 nan 8.210 nan 0.000 0.401 38 C N 0.477 119.735 119.300 -0.069 0.000 2.413 38 C HA -0.159 4.304 4.460 0.005 0.000 0.277 38 C C 3.007 177.889 174.990 -0.180 0.000 1.265 38 C CA 1.596 60.507 59.018 -0.179 0.000 1.752 38 C CB -1.241 26.407 27.740 -0.154 0.000 1.998 38 C HN 0.552 nan 8.230 nan 0.000 0.489 39 T N 0.282 114.808 114.554 -0.048 0.000 2.803 39 T HA -0.219 4.134 4.350 0.005 0.000 0.269 39 T C 1.619 176.294 174.700 -0.042 0.000 1.052 39 T CA 1.929 64.022 62.100 -0.011 0.000 1.136 39 T CB -0.249 68.629 68.868 0.017 0.000 0.864 39 T HN 0.650 nan 8.240 nan 0.000 0.467 40 E N 0.371 120.540 120.200 -0.052 0.000 2.318 40 E HA 0.177 4.530 4.350 0.005 0.000 0.193 40 E C 2.000 178.553 176.600 -0.079 0.000 0.998 40 E CA 0.381 56.755 56.400 -0.045 0.000 0.859 40 E CB -0.211 29.478 29.700 -0.018 0.000 0.812 40 E HN 0.417 nan 8.360 nan 0.000 0.492 41 M N -0.035 119.480 119.600 -0.140 0.000 2.319 41 M HA -0.051 4.432 4.480 0.005 0.000 0.265 41 M C 2.067 178.234 176.300 -0.222 0.000 1.068 41 M CA 1.159 56.332 55.300 -0.211 0.000 1.118 41 M CB 0.002 32.413 32.600 -0.315 0.000 1.395 41 M HN 0.185 nan 8.290 nan 0.000 0.435 42 E N 0.887 120.966 120.200 -0.203 0.000 2.033 42 E HA -0.157 4.196 4.350 0.005 0.000 0.189 42 E C 1.809 178.365 176.600 -0.074 0.000 0.979 42 E CA 1.009 57.325 56.400 -0.141 0.000 0.802 42 E CB 0.212 29.870 29.700 -0.069 0.000 0.763 42 E HN 0.344 nan 8.360 nan 0.000 0.449 43 K N 0.404 120.772 120.400 -0.053 0.000 2.113 43 K HA -0.182 4.141 4.320 0.005 0.000 0.208 43 K C 1.517 178.099 176.600 -0.030 0.000 1.047 43 K CA 1.650 57.919 56.287 -0.030 0.000 0.928 43 K CB -0.046 32.441 32.500 -0.020 0.000 0.716 43 K HN 0.229 nan 8.250 nan 0.000 0.446 44 E N -0.330 119.842 120.200 -0.045 0.000 2.445 44 E HA 0.057 4.410 4.350 0.005 0.000 0.189 44 E C 0.582 177.156 176.600 -0.043 0.000 1.069 44 E CA 0.138 56.518 56.400 -0.033 0.000 0.871 44 E CB 0.386 30.070 29.700 -0.028 0.000 0.991 44 E HN 0.424 nan 8.360 nan 0.000 0.481 45 G N 2.466 111.232 108.800 -0.056 0.000 2.296 45 G HA2 -0.347 3.616 3.960 0.005 0.000 0.282 45 G HA3 -0.347 3.616 3.960 0.005 0.000 0.282 45 G C 1.023 175.877 174.900 -0.076 0.000 1.014 45 G CA 0.776 45.844 45.100 -0.053 0.000 0.812 45 G HN 0.168 nan 8.290 nan 0.000 0.508 46 K N -0.487 119.827 120.400 -0.143 0.000 2.076 46 K HA 0.158 4.481 4.320 0.005 0.000 0.204 46 K C 1.738 178.201 176.600 -0.228 0.000 1.051 46 K CA 1.561 57.727 56.287 -0.200 0.000 0.949 46 K CB -0.012 32.259 32.500 -0.381 0.000 0.726 46 K HN 0.850 nan 8.250 nan 0.000 0.443 47 I N -2.619 117.769 120.570 -0.303 0.000 3.067 47 I HA 0.454 4.627 4.170 0.005 0.000 0.312 47 I C -0.722 175.293 176.117 -0.170 0.000 1.073 47 I CA -0.909 60.193 61.300 -0.330 0.000 1.016 47 I CB 2.406 40.047 38.000 -0.598 0.000 1.227 47 I HN -0.305 nan 8.210 nan 0.000 0.456 48 S N 1.415 117.083 115.700 -0.054 0.000 2.540 48 S HA 0.408 4.881 4.470 0.005 0.000 0.275 48 S C -0.839 173.858 174.600 0.162 0.000 1.123 48 S CA -0.908 57.324 58.200 0.053 0.000 0.907 48 S CB 1.949 65.150 63.200 0.002 0.000 1.081 48 S HN 0.502 nan 8.310 nan 0.000 0.476 49 K N 2.226 122.702 120.400 0.127 0.000 2.436 49 K HA 0.318 4.641 4.320 0.005 0.000 0.275 49 K C 0.022 176.542 176.600 -0.134 0.000 0.999 49 K CA 0.149 56.354 56.287 -0.137 0.000 0.980 49 K CB 0.195 32.572 32.500 -0.205 0.000 0.919 49 K HN 0.614 nan 8.250 nan 0.000 0.484 50 I N -1.992 118.456 120.570 -0.203 0.000 2.957 50 I HA 0.603 4.776 4.170 0.005 0.000 0.310 50 I C 0.225 176.253 176.117 -0.148 0.000 1.063 50 I CA -1.048 60.165 61.300 -0.144 0.000 1.033 50 I CB 1.977 39.900 38.000 -0.128 0.000 1.230 50 I HN 0.522 nan 8.210 nan 0.000 0.447 51 G N 1.500 110.233 108.800 -0.113 0.000 2.531 51 G HA2 0.525 4.488 3.960 0.005 0.000 0.313 51 G HA3 0.525 4.488 3.960 0.005 0.000 0.313 51 G C -1.756 173.082 174.900 -0.104 0.000 1.238 51 G CA -1.395 43.642 45.100 -0.105 0.000 0.994 51 G HN 0.602 nan 8.290 nan 0.000 0.493 52 P HA -0.113 nan 4.420 nan 0.000 0.223 52 P C 1.222 178.464 177.300 -0.097 0.000 1.144 52 P CA 1.026 64.070 63.100 -0.093 0.000 0.783 52 P CB 0.221 31.873 31.700 -0.080 0.000 0.771 53 E N -0.428 119.717 120.200 -0.091 0.000 2.478 53 E HA -0.099 4.254 4.350 0.005 0.000 0.198 53 E C 0.339 176.866 176.600 -0.121 0.000 1.046 53 E CA 0.342 56.685 56.400 -0.094 0.000 0.870 53 E CB -0.740 28.915 29.700 -0.076 0.000 0.818 53 E HN 0.149 nan 8.360 nan 0.000 0.527 54 N N 1.995 120.620 118.700 -0.125 0.000 2.437 54 N HA 0.126 4.869 4.740 0.005 0.000 0.259 54 N C -1.854 173.536 175.510 -0.199 0.000 0.983 54 N CA -1.988 50.973 53.050 -0.148 0.000 0.937 54 N CB 1.792 40.232 38.487 -0.080 0.000 1.122 54 N HN -0.099 nan 8.380 nan 0.000 0.499 55 P HA 0.100 nan 4.420 nan 0.000 0.264 55 P C -0.367 176.736 177.300 -0.327 0.000 1.259 55 P CA 0.113 63.000 63.100 -0.355 0.000 0.841 55 P CB 0.349 31.795 31.700 -0.423 0.000 1.232 56 Y N 1.064 121.371 120.300 0.011 0.000 2.314 56 Y HA 0.428 4.980 4.550 0.004 0.000 0.334 56 Y C 1.236 177.163 175.900 0.045 0.000 1.266 56 Y CA -0.169 57.958 58.100 0.044 0.000 1.391 56 Y CB 0.284 38.791 38.460 0.078 0.000 1.306 56 Y HN -0.053 nan 8.280 nan 0.000 0.558 57 N N -0.703 118.160 118.700 0.271 0.000 2.815 57 N HA 0.276 5.019 4.740 0.005 0.000 0.253 57 N C -1.996 173.621 175.510 0.178 0.000 1.202 57 N CA -0.318 52.844 53.050 0.187 0.000 0.925 57 N CB 1.895 40.450 38.487 0.113 0.000 1.622 57 N HN 0.637 nan 8.380 nan 0.000 0.497 58 T N 2.134 116.792 114.554 0.173 0.000 2.893 58 T HA 0.518 4.871 4.350 0.005 0.000 0.293 58 T C -2.870 171.844 174.700 0.024 0.000 1.027 58 T CA -0.988 61.178 62.100 0.110 0.000 0.988 58 T CB 2.271 71.208 68.868 0.115 0.000 1.043 58 T HN 0.282 nan 8.240 nan 0.000 0.461 59 P HA 0.362 nan 4.420 nan 0.000 0.281 59 P C -0.846 176.143 177.300 -0.519 0.000 1.252 59 P CA -0.499 62.449 63.100 -0.253 0.000 0.778 59 P CB 0.531 32.148 31.700 -0.138 0.000 0.895 60 V N 1.125 120.642 119.914 -0.663 0.000 2.815 60 V HA 0.720 4.843 4.120 0.005 0.000 0.314 60 V C -0.609 174.966 176.094 -0.865 0.000 1.064 60 V CA -0.838 61.082 62.300 -0.633 0.000 0.952 60 V CB 1.474 33.038 31.823 -0.432 0.000 1.020 60 V HN 0.304 nan 8.190 nan 0.000 0.439 61 F N 0.226 120.104 119.950 -0.120 0.000 2.626 61 F HA 0.847 5.376 4.527 0.004 0.000 0.311 61 F C 0.193 175.903 175.800 -0.150 0.000 1.088 61 F CA -0.756 57.154 58.000 -0.149 0.000 0.949 61 F CB 2.183 41.055 39.000 -0.213 0.000 1.322 61 F HN 0.805 nan 8.300 nan 0.000 0.461 62 A N 2.789 125.624 122.820 0.025 0.000 2.304 62 A HA 0.892 5.214 4.320 0.005 0.000 0.323 62 A C -0.674 176.978 177.584 0.114 0.000 1.195 62 A CA -0.571 51.456 52.037 -0.017 0.000 0.826 62 A CB 0.453 19.263 19.000 -0.317 0.000 1.184 62 A HN 0.745 nan 8.150 nan 0.000 0.496 63 I N -0.567 120.158 120.570 0.257 0.000 3.108 63 I HA 0.774 4.947 4.170 0.005 0.000 0.312 63 I C -0.480 175.845 176.117 0.346 0.000 1.095 63 I CA -1.392 60.063 61.300 0.259 0.000 1.000 63 I CB 2.333 40.419 38.000 0.142 0.000 1.229 63 I HN 0.632 nan 8.210 nan 0.000 0.454 64 K N 1.762 122.220 120.400 0.097 0.000 2.118 64 K HA 0.567 4.889 4.320 0.005 0.000 0.254 64 K C -1.106 175.407 176.600 -0.146 0.000 0.961 64 K CA -0.862 55.314 56.287 -0.185 0.000 0.876 64 K CB 1.535 33.794 32.500 -0.402 0.000 1.077 64 K HN 0.466 nan 8.250 nan 0.000 0.440 65 K N 1.441 121.727 120.400 -0.190 0.000 2.143 65 K HA 0.171 4.494 4.320 0.005 0.000 0.272 65 K C -0.519 175.989 176.600 -0.154 0.000 1.001 65 K CA -0.973 55.214 56.287 -0.166 0.000 0.915 65 K CB 0.997 33.407 32.500 -0.150 0.000 1.047 65 K HN 0.340 nan 8.250 nan 0.000 0.458 66 K N 1.682 122.004 120.400 -0.131 0.000 2.350 66 K HA -0.051 4.272 4.320 0.005 0.000 0.279 66 K C -0.406 176.158 176.600 -0.061 0.000 1.027 66 K CA 0.419 56.663 56.287 -0.073 0.000 0.969 66 K CB 0.310 32.789 32.500 -0.034 0.000 0.954 66 K HN 0.628 nan 8.250 nan 0.000 0.474 67 D N 0.884 121.257 120.400 -0.045 0.000 2.739 67 D HA -0.228 4.415 4.640 0.005 0.000 0.230 67 D C -1.270 174.995 176.300 -0.059 0.000 1.167 67 D CA 1.388 55.365 54.000 -0.040 0.000 0.640 67 D CB -0.509 40.282 40.800 -0.015 0.000 1.045 67 D HN 0.360 nan 8.370 nan 0.000 0.421 68 S N -1.940 113.705 115.700 -0.091 0.000 2.599 68 S HA 0.600 5.073 4.470 0.005 0.000 0.287 68 S C 0.253 174.769 174.600 -0.140 0.000 1.105 68 S CA -0.127 58.010 58.200 -0.105 0.000 0.899 68 S CB 2.190 65.321 63.200 -0.116 0.000 1.100 68 S HN 0.051 nan 8.310 nan 0.000 0.482 69 T N 2.397 116.872 114.554 -0.132 0.000 3.214 69 T HA 0.382 4.735 4.350 0.005 0.000 0.264 69 T C -0.504 174.078 174.700 -0.197 0.000 1.012 69 T CA -0.080 61.921 62.100 -0.164 0.000 0.901 69 T CB -0.647 68.157 68.868 -0.106 0.000 1.070 69 T HN 0.567 nan 8.240 nan 0.000 0.561 70 K N -0.080 120.203 120.400 -0.196 0.000 2.340 70 K HA 0.561 4.884 4.320 0.005 0.000 0.244 70 K C -1.339 175.156 176.600 -0.175 0.000 0.973 70 K CA -0.968 55.237 56.287 -0.137 0.000 0.828 70 K CB 1.534 34.012 32.500 -0.037 0.000 1.226 70 K HN 0.129 nan 8.250 nan 0.000 0.437 71 W N 1.129 122.415 121.300 -0.023 0.000 2.438 71 W HA 0.418 5.081 4.660 0.004 0.000 0.324 71 W C 0.412 176.919 176.519 -0.020 0.000 1.119 71 W CA -0.537 56.794 57.345 -0.023 0.000 1.221 71 W CB 1.071 30.520 29.460 -0.018 0.000 1.253 71 W HN 0.205 nan 8.180 nan 0.000 0.555 72 R N 2.429 123.086 120.500 0.261 0.000 2.604 72 R HA 0.329 4.672 4.340 0.005 0.000 0.287 72 R C -0.566 175.825 176.300 0.152 0.000 0.970 72 R CA -1.013 55.176 56.100 0.149 0.000 0.946 72 R CB 1.417 31.761 30.300 0.074 0.000 1.127 72 R HN 0.430 nan 8.270 nan 0.000 0.473 73 K N 3.871 124.339 120.400 0.112 0.000 2.234 73 K HA 0.229 4.552 4.320 0.005 0.000 0.277 73 K C -1.284 175.359 176.600 0.072 0.000 1.038 73 K CA -0.570 55.754 56.287 0.060 0.000 0.888 73 K CB 0.838 33.348 32.500 0.016 0.000 1.091 73 K HN 0.261 nan 8.250 nan 0.000 0.467 74 L N 5.452 126.715 121.223 0.067 0.000 2.313 74 L HA 0.388 4.731 4.340 0.005 0.000 0.283 74 L C -1.425 175.454 176.870 0.016 0.000 1.013 74 L CA -0.544 54.359 54.840 0.105 0.000 0.816 74 L CB 1.838 44.011 42.059 0.190 0.000 1.236 74 L HN 0.373 nan 8.230 nan 0.000 0.419 75 V N 4.085 123.942 119.914 -0.095 0.000 2.357 75 V HA 0.257 4.380 4.120 0.005 0.000 0.284 75 V C -0.363 175.513 176.094 -0.363 0.000 1.018 75 V CA -0.697 61.349 62.300 -0.424 0.000 0.841 75 V CB 1.299 32.596 31.823 -0.876 0.000 0.991 75 V HN 0.693 nan 8.190 nan 0.000 0.437 76 D N 4.148 124.451 120.400 -0.161 0.000 2.489 76 D HA 0.091 4.733 4.640 0.005 0.000 0.237 76 D C 0.557 176.846 176.300 -0.019 0.000 1.212 76 D CA 0.102 54.118 54.000 0.028 0.000 1.058 76 D CB -0.227 40.703 40.800 0.217 0.000 1.098 76 D HN 0.507 nan 8.370 nan 0.000 0.509 77 F N 1.480 121.514 119.950 0.139 0.000 2.695 77 F HA 0.160 4.690 4.527 0.005 0.000 0.301 77 F C 2.190 178.070 175.800 0.133 0.000 1.182 77 F CA -0.491 57.594 58.000 0.142 0.000 1.412 77 F CB 0.208 39.319 39.000 0.184 0.000 1.056 77 F HN 0.172 nan 8.300 nan 0.000 0.522 78 R N 0.433 121.073 120.500 0.234 0.000 2.082 78 R HA -0.226 4.117 4.340 0.005 0.000 0.234 78 R C 2.177 178.551 176.300 0.125 0.000 1.136 78 R CA 1.893 58.072 56.100 0.132 0.000 0.935 78 R CB -0.285 30.017 30.300 0.003 0.000 0.842 78 R HN 0.162 nan 8.270 nan 0.000 0.430 79 E N 0.856 121.127 120.200 0.118 0.000 2.038 79 E HA -0.198 4.154 4.350 0.005 0.000 0.195 79 E C 1.785 178.456 176.600 0.117 0.000 1.000 79 E CA 1.142 57.600 56.400 0.097 0.000 0.803 79 E CB -0.385 29.371 29.700 0.094 0.000 0.750 79 E HN 0.126 nan 8.360 nan 0.000 0.448 80 L N 1.216 122.547 121.223 0.179 0.000 1.971 80 L HA -0.237 4.105 4.340 0.005 0.000 0.215 80 L C 1.688 178.696 176.870 0.229 0.000 1.072 80 L CA 2.192 57.142 54.840 0.184 0.000 0.758 80 L CB -1.120 41.094 42.059 0.257 0.000 0.889 80 L HN 0.148 nan 8.230 nan 0.000 0.433 81 N N -0.021 118.846 118.700 0.279 0.000 2.184 81 N HA -0.243 4.499 4.740 0.005 0.000 0.190 81 N C 1.806 177.391 175.510 0.124 0.000 1.011 81 N CA 1.463 54.642 53.050 0.215 0.000 0.867 81 N CB -0.303 38.287 38.487 0.171 0.000 0.993 81 N HN 0.469 nan 8.380 nan 0.000 0.433 82 K N 0.305 120.764 120.400 0.099 0.000 2.217 82 K HA 0.083 4.406 4.320 0.005 0.000 0.202 82 K C 1.396 178.020 176.600 0.040 0.000 1.051 82 K CA 0.664 56.983 56.287 0.053 0.000 0.952 82 K CB 0.168 32.690 32.500 0.038 0.000 0.736 82 K HN 0.201 nan 8.250 nan 0.000 0.453 83 R N -0.250 120.281 120.500 0.052 0.000 2.334 83 R HA 0.089 4.432 4.340 0.005 0.000 0.216 83 R C 0.067 176.396 176.300 0.048 0.000 0.905 83 R CA 0.138 56.249 56.100 0.018 0.000 1.064 83 R CB 0.633 30.914 30.300 -0.032 0.000 1.046 83 R HN -0.079 nan 8.270 nan 0.000 0.508 84 T N 3.033 117.661 114.554 0.124 0.000 2.832 84 T HA 0.042 4.395 4.350 0.005 0.000 0.296 84 T C 0.044 174.730 174.700 -0.023 0.000 0.968 84 T CA -0.425 61.775 62.100 0.167 0.000 1.107 84 T CB 1.168 70.258 68.868 0.371 0.000 0.916 84 T HN 0.260 nan 8.240 nan 0.000 0.517 85 Q N 2.559 122.277 119.800 -0.138 0.000 2.342 85 Q HA -0.029 4.314 4.340 0.005 0.000 0.330 85 Q C -0.889 174.822 176.000 -0.481 0.000 1.117 85 Q CA 0.193 55.812 55.803 -0.305 0.000 1.010 85 Q CB -0.053 28.439 28.738 -0.409 0.000 1.204 85 Q HN 0.531 nan 8.270 nan 0.000 0.400 86 D N 1.560 121.762 120.400 -0.330 0.000 2.339 86 D HA 0.311 4.953 4.640 0.005 0.000 0.245 86 D C -0.807 175.244 176.300 -0.415 0.000 1.115 86 D CA -0.085 53.778 54.000 -0.230 0.000 0.917 86 D CB 0.433 41.173 40.800 -0.099 0.000 1.192 86 D HN 0.354 nan 8.370 nan 0.000 0.428 96 H N 0.258 119.419 119.070 0.152 0.000 3.163 96 H HA 0.407 4.966 4.556 0.005 0.000 0.322 96 H C -2.779 172.537 175.328 -0.019 0.000 1.047 96 H CA -0.956 55.131 56.048 0.065 0.000 1.418 96 H CB 1.303 31.066 29.762 0.002 0.000 2.016 96 H HN 0.043 nan 8.280 nan 0.000 0.454 97 P HA 0.221 nan 4.420 nan 0.000 0.273 97 P C 0.275 177.260 177.300 -0.526 0.000 1.319 97 P CA -0.149 62.717 63.100 -0.390 0.000 0.885 97 P CB 0.943 32.498 31.700 -0.243 0.000 1.015 98 A N 3.366 126.008 122.820 -0.296 0.000 2.248 98 A HA 0.088 4.411 4.320 0.005 0.000 0.210 98 A C 2.018 179.490 177.584 -0.187 0.000 1.174 98 A CA 1.196 53.104 52.037 -0.215 0.000 0.750 98 A CB -0.717 18.237 19.000 -0.077 0.000 0.780 98 A HN 0.573 nan 8.150 nan 0.000 0.478 99 G N -0.832 107.857 108.800 -0.185 0.000 2.603 99 G HA2 0.092 4.055 3.960 0.005 0.000 0.214 99 G HA3 0.092 4.055 3.960 0.005 0.000 0.214 99 G C 1.278 176.084 174.900 -0.157 0.000 1.140 99 G CA 0.670 45.688 45.100 -0.136 0.000 0.800 99 G HN 0.384 nan 8.290 nan 0.000 0.533 100 L N 1.891 122.986 121.223 -0.214 0.000 2.012 100 L HA -0.060 4.283 4.340 0.005 0.000 0.210 100 L C 2.929 179.671 176.870 -0.212 0.000 1.073 100 L CA 2.244 56.967 54.840 -0.195 0.000 0.748 100 L CB -0.362 41.547 42.059 -0.250 0.000 0.891 100 L HN 0.342 nan 8.230 nan 0.000 0.431 101 K N -0.619 119.634 120.400 -0.245 0.000 2.360 101 K HA -0.206 4.116 4.320 0.005 0.000 0.201 101 K C 1.522 177.963 176.600 -0.265 0.000 1.046 101 K CA 1.536 57.664 56.287 -0.265 0.000 0.940 101 K CB -0.334 32.019 32.500 -0.245 0.000 0.748 101 K HN 0.424 nan 8.250 nan 0.000 0.465 102 K N 0.673 120.952 120.400 -0.202 0.000 2.352 102 K HA 0.090 4.412 4.320 0.005 0.000 0.194 102 K C 0.323 176.825 176.600 -0.164 0.000 1.038 102 K CA -0.251 55.935 56.287 -0.168 0.000 1.023 102 K CB 0.246 32.675 32.500 -0.118 0.000 0.840 102 K HN -0.099 nan 8.250 nan 0.000 0.519 103 K N 2.158 122.461 120.400 -0.161 0.000 2.494 103 K HA -0.065 4.257 4.320 0.005 0.000 0.273 103 K C 0.755 177.257 176.600 -0.163 0.000 0.970 103 K CA 0.650 56.860 56.287 -0.130 0.000 0.963 103 K CB 0.475 32.914 32.500 -0.102 0.000 0.913 103 K HN -0.050 nan 8.250 nan 0.000 0.502 104 K N 0.149 120.476 120.400 -0.123 0.000 2.044 104 K HA 0.059 4.382 4.320 0.005 0.000 0.204 104 K C 0.041 176.588 176.600 -0.088 0.000 1.049 104 K CA 0.838 57.056 56.287 -0.115 0.000 0.945 104 K CB 0.222 32.669 32.500 -0.089 0.000 0.724 104 K HN 0.361 nan 8.250 nan 0.000 0.440 105 S N 0.284 115.895 115.700 -0.148 0.000 2.536 105 S HA 0.526 4.999 4.470 0.005 0.000 0.298 105 S C -1.044 173.413 174.600 -0.238 0.000 1.083 105 S CA -0.855 57.183 58.200 -0.270 0.000 0.995 105 S CB 2.492 65.319 63.200 -0.621 0.000 1.058 105 S HN -0.108 nan 8.310 nan 0.000 0.488 106 V N 1.875 121.692 119.914 -0.163 0.000 2.888 106 V HA 0.626 4.749 4.120 0.005 0.000 0.309 106 V C -0.475 175.713 176.094 0.157 0.000 1.114 106 V CA -0.636 61.704 62.300 0.066 0.000 0.940 106 V CB 2.348 34.224 31.823 0.089 0.000 1.021 106 V HN 0.868 nan 8.190 nan 0.000 0.426 107 T N 2.797 117.502 114.554 0.252 0.000 2.876 107 T HA 0.676 5.028 4.350 0.005 0.000 0.289 107 T C -0.774 173.998 174.700 0.120 0.000 1.014 107 T CA -0.453 61.762 62.100 0.193 0.000 0.986 107 T CB 1.994 70.959 68.868 0.161 0.000 1.021 107 T HN 0.404 nan 8.240 nan 0.000 0.458 108 V N 4.022 123.989 119.914 0.089 0.000 2.417 108 V HA 0.555 4.678 4.120 0.005 0.000 0.291 108 V C -0.772 175.312 176.094 -0.018 0.000 1.024 108 V CA -0.762 61.501 62.300 -0.062 0.000 0.861 108 V CB 1.330 33.106 31.823 -0.079 0.000 0.985 108 V HN 0.599 nan 8.190 nan 0.000 0.436 109 L N 3.299 124.483 121.223 -0.065 0.000 2.322 109 L HA 0.603 4.946 4.340 0.005 0.000 0.269 109 L C -0.254 176.553 176.870 -0.107 0.000 1.012 109 L CA -0.291 54.525 54.840 -0.040 0.000 0.815 109 L CB 1.609 43.653 42.059 -0.026 0.000 1.295 109 L HN 0.610 nan 8.230 nan 0.000 0.438 110 D N 0.061 120.382 120.400 -0.132 0.000 2.473 110 D HA 0.299 4.942 4.640 0.005 0.000 0.226 110 D C 0.230 176.422 176.300 -0.180 0.000 1.089 110 D CA -0.316 53.594 54.000 -0.150 0.000 0.883 110 D CB 1.036 41.731 40.800 -0.173 0.000 1.029 110 D HN 0.264 nan 8.370 nan 0.000 0.517 111 V N 2.258 122.052 119.914 -0.200 0.000 3.337 111 V HA 0.409 4.532 4.120 0.005 0.000 0.343 111 V C 1.676 177.473 176.094 -0.496 0.000 1.302 111 V CA 0.304 62.414 62.300 -0.317 0.000 1.268 111 V CB 0.109 31.741 31.823 -0.317 0.000 1.185 111 V HN 0.438 nan 8.190 nan 0.000 0.447 112 G N 0.695 109.291 108.800 -0.340 0.000 2.418 112 G HA2 -0.193 3.769 3.960 0.005 0.000 0.217 112 G HA3 -0.193 3.769 3.960 0.005 0.000 0.217 112 G C 1.078 175.623 174.900 -0.590 0.000 1.158 112 G CA 1.016 45.920 45.100 -0.328 0.000 0.771 112 G HN 0.545 nan 8.290 nan 0.000 0.545 113 D N 0.936 121.014 120.400 -0.536 0.000 2.350 113 D HA 0.051 4.694 4.640 0.005 0.000 0.216 113 D C 2.627 178.632 176.300 -0.492 0.000 0.968 113 D CA 0.764 54.412 54.000 -0.586 0.000 0.894 113 D CB -0.027 40.612 40.800 -0.267 0.000 0.909 113 D HN 0.336 nan 8.370 nan 0.000 0.520 114 A N 0.446 122.901 122.820 -0.609 0.000 1.933 114 A HA -0.209 4.114 4.320 0.005 0.000 0.218 114 A C 1.700 178.982 177.584 -0.503 0.000 1.175 114 A CA 0.951 52.645 52.037 -0.572 0.000 0.628 114 A CB -0.884 17.563 19.000 -0.922 0.000 0.814 114 A HN 0.190 nan 8.150 nan 0.000 0.444 115 Y N -1.059 118.930 120.300 -0.518 0.000 2.315 115 Y HA -0.145 4.408 4.550 0.004 0.000 0.288 115 Y C 1.697 177.738 175.900 0.235 0.000 1.154 115 Y CA 0.522 58.498 58.100 -0.207 0.000 1.229 115 Y CB -0.750 37.597 38.460 -0.190 0.000 0.980 115 Y HN 0.340 nan 8.280 nan 0.000 0.540 116 F N -0.432 119.635 119.950 0.194 0.000 2.771 116 F HA -0.048 4.482 4.527 0.004 0.000 0.299 116 F C 2.145 178.046 175.800 0.168 0.000 1.177 116 F CA 0.484 58.596 58.000 0.187 0.000 1.450 116 F CB -1.241 37.846 39.000 0.144 0.000 1.114 116 F HN 0.099 nan 8.300 nan 0.000 0.587 117 S N -1.856 114.064 115.700 0.366 0.000 2.524 117 S HA 0.203 4.676 4.470 0.005 0.000 0.215 117 S C 0.331 175.086 174.600 0.258 0.000 0.986 117 S CA -0.158 58.204 58.200 0.270 0.000 0.911 117 S CB -0.319 63.024 63.200 0.237 0.000 0.805 117 S HN -0.103 nan 8.310 nan 0.000 0.501 118 V N 5.027 125.137 119.914 0.327 0.000 2.370 118 V HA 0.471 4.594 4.120 0.005 0.000 0.283 118 V C -2.261 173.979 176.094 0.244 0.000 1.023 118 V CA -2.212 60.256 62.300 0.280 0.000 0.857 118 V CB 1.385 33.427 31.823 0.365 0.000 0.985 118 V HN 0.265 nan 8.190 nan 0.000 0.443 119 P HA 0.211 nan 4.420 nan 0.000 0.274 119 P C -0.827 176.566 177.300 0.155 0.000 1.231 119 P CA -0.397 62.794 63.100 0.151 0.000 0.790 119 P CB 1.676 33.443 31.700 0.111 0.000 0.951 120 L N 2.166 123.474 121.223 0.143 0.000 2.309 120 L HA 0.376 4.719 4.340 0.005 0.000 0.282 120 L C 0.117 177.057 176.870 0.117 0.000 1.036 120 L CA -0.559 54.361 54.840 0.133 0.000 0.806 120 L CB 0.565 42.686 42.059 0.104 0.000 1.220 120 L HN 0.258 nan 8.230 nan 0.000 0.429 121 D N 2.979 123.454 120.400 0.124 0.000 2.662 121 D HA -0.134 4.509 4.640 0.005 0.000 0.237 121 D C 0.868 177.241 176.300 0.122 0.000 1.154 121 D CA 0.602 54.675 54.000 0.122 0.000 0.861 121 D CB 0.887 41.768 40.800 0.136 0.000 1.146 121 D HN 0.698 nan 8.370 nan 0.000 0.518 122 E N 2.568 122.819 120.200 0.084 0.000 2.187 122 E HA -0.202 4.151 4.350 0.005 0.000 0.199 122 E C 1.098 177.720 176.600 0.037 0.000 1.004 122 E CA 1.484 57.916 56.400 0.054 0.000 0.813 122 E CB -0.000 29.723 29.700 0.038 0.000 0.736 122 E HN 0.574 nan 8.360 nan 0.000 0.468 123 D N -1.838 118.602 120.400 0.066 0.000 2.340 123 D HA 0.020 4.663 4.640 0.005 0.000 0.220 123 D C 0.703 177.020 176.300 0.029 0.000 1.039 123 D CA 0.163 54.184 54.000 0.035 0.000 0.866 123 D CB 0.138 40.978 40.800 0.067 0.000 0.913 123 D HN 0.094 nan 8.370 nan 0.000 0.523 124 F N 0.603 120.514 119.950 -0.065 0.000 2.505 124 F HA 0.224 4.753 4.527 0.005 0.000 0.289 124 F C 1.873 177.567 175.800 -0.176 0.000 1.101 124 F CA 0.245 58.218 58.000 -0.044 0.000 1.446 124 F CB 0.181 39.200 39.000 0.033 0.000 1.123 124 F HN -0.258 nan 8.300 nan 0.000 0.564 125 R N 1.233 121.714 120.500 -0.032 0.000 2.189 125 R HA -0.323 4.020 4.340 0.005 0.000 0.252 125 R C 2.178 178.375 176.300 -0.171 0.000 1.134 125 R CA 2.665 58.723 56.100 -0.069 0.000 0.954 125 R CB -1.076 29.215 30.300 -0.014 0.000 0.890 125 R HN 0.407 nan 8.270 nan 0.000 0.443 126 K N -0.290 119.936 120.400 -0.290 0.000 2.218 126 K HA -0.202 4.120 4.320 0.005 0.000 0.205 126 K C 1.565 178.048 176.600 -0.195 0.000 1.046 126 K CA 1.896 58.045 56.287 -0.230 0.000 0.933 126 K CB -0.419 31.930 32.500 -0.252 0.000 0.728 126 K HN 0.242 nan 8.250 nan 0.000 0.454 127 Y N 2.486 122.548 120.300 -0.397 0.000 2.439 127 Y HA -0.068 4.485 4.550 0.004 0.000 0.292 127 Y C 2.270 178.003 175.900 -0.278 0.000 1.130 127 Y CA 1.168 58.906 58.100 -0.603 0.000 1.254 127 Y CB -0.643 37.133 38.460 -1.140 0.000 1.000 127 Y HN 0.335 nan 8.280 nan 0.000 0.554 128 T N -2.075 112.483 114.554 0.007 0.000 3.272 128 T HA 0.502 4.855 4.350 0.005 0.000 0.250 128 T C 0.723 175.678 174.700 0.426 0.000 1.082 128 T CA -0.031 62.230 62.100 0.269 0.000 0.968 128 T CB -0.772 68.244 68.868 0.247 0.000 1.015 128 T HN 0.192 nan 8.240 nan 0.000 0.563 129 A N 1.786 124.759 122.820 0.256 0.000 2.477 129 A HA 0.575 4.898 4.320 0.005 0.000 0.246 129 A C -0.081 177.669 177.584 0.277 0.000 1.078 129 A CA -0.577 51.566 52.037 0.176 0.000 0.770 129 A CB -0.385 18.684 19.000 0.116 0.000 1.011 129 A HN 0.787 nan 8.150 nan 0.000 0.494 130 F N -0.448 119.584 119.950 0.137 0.000 2.664 130 F HA 0.861 5.391 4.527 0.004 0.000 0.317 130 F C -0.365 175.463 175.800 0.048 0.000 1.108 130 F CA -0.822 57.224 58.000 0.077 0.000 0.957 130 F CB 1.294 40.333 39.000 0.064 0.000 1.365 130 F HN 0.380 nan 8.300 nan 0.000 0.475 131 T N 2.124 116.847 114.554 0.282 0.000 2.900 131 T HA 0.615 4.968 4.350 0.005 0.000 0.295 131 T C -0.838 173.962 174.700 0.168 0.000 1.044 131 T CA -0.515 61.651 62.100 0.110 0.000 0.995 131 T CB 1.844 70.720 68.868 0.014 0.000 1.072 131 T HN 0.603 nan 8.240 nan 0.000 0.473 132 I N 4.635 125.262 120.570 0.096 0.000 2.330 132 I HA 0.330 4.502 4.170 0.005 0.000 0.289 132 I C -1.979 174.135 176.117 -0.006 0.000 1.001 132 I CA -2.366 58.976 61.300 0.071 0.000 1.193 132 I CB 1.960 40.023 38.000 0.106 0.000 1.345 132 I HN 0.338 nan 8.210 nan 0.000 0.461 133 P HA 0.186 nan 4.420 nan 0.000 0.277 133 P C -0.745 176.527 177.300 -0.047 0.000 1.271 133 P CA -0.317 62.757 63.100 -0.042 0.000 0.795 133 P CB 1.284 32.956 31.700 -0.047 0.000 1.101 134 S N -0.651 115.017 115.700 -0.053 0.000 2.600 134 S HA 0.561 5.034 4.470 0.005 0.000 0.300 134 S C 0.024 174.592 174.600 -0.053 0.000 1.087 134 S CA -0.975 57.195 58.200 -0.051 0.000 0.965 134 S CB 0.621 63.791 63.200 -0.051 0.000 1.089 134 S HN 0.296 nan 8.310 nan 0.000 0.496 135 I N 2.619 123.160 120.570 -0.049 0.000 2.496 135 I HA 0.203 4.376 4.170 0.005 0.000 0.285 135 I C 0.925 177.013 176.117 -0.047 0.000 1.080 135 I CA 0.160 61.430 61.300 -0.049 0.000 1.404 135 I CB 0.167 38.141 38.000 -0.043 0.000 1.403 135 I HN 0.980 nan 8.210 nan 0.000 0.539 136 N N 5.237 123.906 118.700 -0.052 0.000 2.708 136 N HA -0.275 4.468 4.740 0.005 0.000 0.251 136 N C 0.099 175.580 175.510 -0.049 0.000 1.123 136 N CA 1.110 54.131 53.050 -0.049 0.000 0.739 136 N CB -0.952 37.511 38.487 -0.040 0.000 1.113 136 N HN 0.813 nan 8.380 nan 0.000 0.561 137 N N -1.083 117.586 118.700 -0.053 0.000 2.725 137 N HA -0.217 4.526 4.740 0.005 0.000 0.249 137 N C 0.038 175.520 175.510 -0.046 0.000 1.103 137 N CA 1.320 54.339 53.050 -0.052 0.000 0.707 137 N CB -1.119 37.336 38.487 -0.053 0.000 1.043 137 N HN 0.736 nan 8.380 nan 0.000 0.553 138 E N -0.521 119.653 120.200 -0.043 0.000 2.358 138 E HA -0.044 4.308 4.350 0.005 0.000 0.195 138 E C 0.960 177.536 176.600 -0.041 0.000 1.010 138 E CA 1.027 57.404 56.400 -0.039 0.000 0.856 138 E CB 0.167 29.846 29.700 -0.035 0.000 0.795 138 E HN 0.618 nan 8.360 nan 0.000 0.504 139 T N -2.820 111.706 114.554 -0.046 0.000 2.909 139 T HA 0.281 4.634 4.350 0.005 0.000 0.299 139 T C -2.420 172.245 174.700 -0.058 0.000 1.073 139 T CA -2.090 59.980 62.100 -0.050 0.000 0.999 139 T CB 2.111 70.949 68.868 -0.051 0.000 1.098 139 T HN -0.363 nan 8.240 nan 0.000 0.477 140 P HA 0.117 nan 4.420 nan 0.000 0.216 140 P C 0.748 178.002 177.300 -0.077 0.000 1.167 140 P CA 2.131 65.188 63.100 -0.070 0.000 0.914 140 P CB -0.411 31.242 31.700 -0.078 0.000 0.793 141 G N -1.560 107.188 108.800 -0.087 0.000 3.239 141 G HA2 0.027 3.990 3.960 0.005 0.000 0.666 141 G HA3 0.027 3.990 3.960 0.005 0.000 0.666 141 G C -0.886 173.933 174.900 -0.136 0.000 1.313 141 G CA -1.025 44.020 45.100 -0.092 0.000 1.001 141 G HN 0.061 nan 8.290 nan 0.000 0.573 142 I N 2.854 123.334 120.570 -0.151 0.000 2.618 142 I HA 0.317 4.490 4.170 0.005 0.000 0.284 142 I C 1.087 176.976 176.117 -0.380 0.000 1.146 142 I CA 0.272 61.401 61.300 -0.284 0.000 1.425 142 I CB 0.457 38.297 38.000 -0.267 0.000 1.383 142 I HN 0.369 nan 8.210 nan 0.000 0.562 143 R N 6.142 126.308 120.500 -0.558 0.000 2.562 143 R HA 0.645 4.988 4.340 0.005 0.000 0.298 143 R C -1.401 174.418 176.300 -0.801 0.000 0.961 143 R CA -0.910 54.865 56.100 -0.542 0.000 0.881 143 R CB 1.916 32.021 30.300 -0.325 0.000 1.159 143 R HN 0.469 nan 8.270 nan 0.000 0.450 144 Y N -0.096 119.833 120.300 -0.620 0.000 2.655 144 Y HA 0.284 4.836 4.550 0.004 0.000 0.336 144 Y C -0.190 175.320 175.900 -0.650 0.000 1.154 144 Y CA -1.002 56.697 58.100 -0.668 0.000 1.055 144 Y CB 2.062 39.990 38.460 -0.887 0.000 1.295 144 Y HN 0.457 nan 8.280 nan 0.000 0.465 145 Q N -0.253 119.463 119.800 -0.138 0.000 2.416 145 Q HA 0.551 4.894 4.340 0.005 0.000 0.281 145 Q C -2.085 173.943 176.000 0.047 0.000 1.067 145 Q CA -1.095 54.714 55.803 0.009 0.000 0.809 145 Q CB 2.262 31.009 28.738 0.016 0.000 1.418 145 Q HN 0.627 nan 8.270 nan 0.000 0.411 146 Y N 1.186 121.547 120.300 0.102 0.000 2.326 146 Y HA 0.181 4.734 4.550 0.004 0.000 0.333 146 Y C 0.638 176.550 175.900 0.020 0.000 1.240 146 Y CA 0.512 58.656 58.100 0.074 0.000 1.365 146 Y CB 1.171 39.697 38.460 0.109 0.000 1.289 146 Y HN 0.816 nan 8.280 nan 0.000 0.548 147 N N -0.454 118.333 118.700 0.146 0.000 2.382 147 N HA 0.119 4.862 4.740 0.005 0.000 0.200 147 N C -0.755 174.835 175.510 0.134 0.000 1.122 147 N CA 0.056 53.164 53.050 0.096 0.000 0.870 147 N CB 0.847 39.356 38.487 0.037 0.000 1.176 147 N HN 0.340 nan 8.380 nan 0.000 0.474 148 V N -0.847 119.180 119.914 0.187 0.000 3.093 148 V HA 0.499 4.622 4.120 0.005 0.000 0.320 148 V C 0.083 176.347 176.094 0.283 0.000 1.093 148 V CA -1.284 61.154 62.300 0.231 0.000 1.016 148 V CB 1.112 33.075 31.823 0.233 0.000 1.096 148 V HN -0.051 nan 8.190 nan 0.000 0.452 149 L N 3.312 124.722 121.223 0.311 0.000 2.499 149 L HA 0.311 4.653 4.340 0.005 0.000 0.273 149 L C -2.043 174.987 176.870 0.266 0.000 1.195 149 L CA -0.985 54.010 54.840 0.259 0.000 0.882 149 L CB 0.357 42.585 42.059 0.281 0.000 1.133 149 L HN 0.574 nan 8.230 nan 0.000 0.483 150 P HA 0.187 nan 4.420 nan 0.000 0.292 150 P C -1.344 175.977 177.300 0.034 0.000 1.283 150 P CA -0.850 62.107 63.100 -0.238 0.000 0.835 150 P CB 1.144 32.106 31.700 -1.230 0.000 1.017 151 Q N 0.808 120.786 119.800 0.297 0.000 2.300 151 Q HA 0.351 4.694 4.340 0.005 0.000 0.280 151 Q C 1.224 177.402 176.000 0.297 0.000 1.033 151 Q CA 1.209 57.149 55.803 0.228 0.000 0.903 151 Q CB -0.089 28.805 28.738 0.261 0.000 1.195 151 Q HN 0.899 nan 8.270 nan 0.000 0.386 152 G N 2.030 110.962 108.800 0.220 0.000 2.213 152 G HA2 -0.249 3.714 3.960 0.005 0.000 0.226 152 G HA3 -0.249 3.714 3.960 0.005 0.000 0.226 152 G C -0.666 174.444 174.900 0.349 0.000 0.992 152 G CA -0.258 45.061 45.100 0.365 0.000 0.632 152 G HN 0.653 nan 8.290 nan 0.000 0.511 153 W N 3.240 124.446 121.300 -0.156 0.000 2.316 153 W HA 0.591 5.254 4.660 0.004 0.000 0.311 153 W C 1.518 177.871 176.519 -0.277 0.000 1.217 153 W CA -0.678 56.442 57.345 -0.375 0.000 1.199 153 W CB 0.965 30.024 29.460 -0.667 0.000 1.202 153 W HN 0.248 nan 8.180 nan 0.000 0.528 154 K N 3.410 123.477 120.400 -0.556 0.000 2.280 154 K HA -0.076 4.247 4.320 0.005 0.000 0.202 154 K C 1.612 177.526 176.600 -1.143 0.000 1.047 154 K CA 1.825 57.723 56.287 -0.649 0.000 0.942 154 K CB -0.393 31.899 32.500 -0.347 0.000 0.739 154 K HN 0.629 nan 8.250 nan 0.000 0.457 155 G N 0.516 107.937 108.800 -2.299 0.000 2.421 155 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 155 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 155 G C 1.344 175.354 174.900 -1.482 0.000 1.143 155 G CA 0.547 44.161 45.100 -2.477 0.000 0.784 155 G HN 0.362 nan 8.290 nan 0.000 0.541 156 S N 1.854 116.961 115.700 -0.988 0.000 2.374 156 S HA -0.108 4.365 4.470 0.005 0.000 0.227 156 S C -0.051 174.234 174.600 -0.524 0.000 1.037 156 S CA 1.689 59.526 58.200 -0.605 0.000 1.024 156 S CB -0.886 61.783 63.200 -0.885 0.000 0.861 156 S HN 0.357 nan 8.310 nan 0.000 0.456 157 P HA 0.116 nan 4.420 nan 0.000 0.217 157 P C 1.557 178.767 177.300 -0.149 0.000 1.154 157 P CA 1.236 64.263 63.100 -0.121 0.000 0.841 157 P CB -0.125 31.461 31.700 -0.189 0.000 0.788 158 A N -0.058 122.500 122.820 -0.437 0.000 1.858 158 A HA -0.185 4.138 4.320 0.005 0.000 0.216 158 A C 2.225 179.612 177.584 -0.329 0.000 1.190 158 A CA 1.565 53.310 52.037 -0.485 0.000 0.617 158 A CB -1.753 16.624 19.000 -1.039 0.000 0.827 158 A HN 0.079 nan 8.150 nan 0.000 0.443 159 I N -2.191 118.151 120.570 -0.379 0.000 2.454 159 I HA -0.206 3.967 4.170 0.005 0.000 0.254 159 I C 2.070 178.216 176.117 0.048 0.000 1.156 159 I CA 1.336 62.553 61.300 -0.137 0.000 1.433 159 I CB -0.146 37.804 38.000 -0.084 0.000 1.082 159 I HN 0.438 nan 8.210 nan 0.000 0.432 160 F N 0.831 120.748 119.950 -0.054 0.000 2.749 160 F HA 0.008 4.538 4.527 0.005 0.000 0.300 160 F C 2.188 177.981 175.800 -0.011 0.000 1.103 160 F CA 0.129 58.151 58.000 0.037 0.000 1.342 160 F CB 0.007 39.128 39.000 0.202 0.000 1.098 160 F HN -0.068 nan 8.300 nan 0.000 0.586 161 Q N 0.753 120.622 119.800 0.116 0.000 1.978 161 Q HA -0.248 4.094 4.340 0.005 0.000 0.211 161 Q C 2.249 178.231 176.000 -0.030 0.000 1.013 161 Q CA 2.978 58.804 55.803 0.039 0.000 0.869 161 Q CB -0.865 27.856 28.738 -0.028 0.000 0.953 161 Q HN 0.373 nan 8.270 nan 0.000 0.415 162 S N -0.238 115.418 115.700 -0.073 0.000 2.404 162 S HA -0.291 4.182 4.470 0.005 0.000 0.230 162 S C 1.993 176.495 174.600 -0.164 0.000 1.046 162 S CA 1.688 59.828 58.200 -0.099 0.000 1.135 162 S CB -1.257 61.887 63.200 -0.093 0.000 1.056 162 S HN 0.560 nan 8.310 nan 0.000 0.426 163 S N 0.313 115.834 115.700 -0.298 0.000 2.441 163 S HA -0.188 4.285 4.470 0.005 0.000 0.242 163 S C 1.728 176.120 174.600 -0.347 0.000 1.018 163 S CA 1.613 59.557 58.200 -0.428 0.000 0.988 163 S CB -0.353 62.352 63.200 -0.825 0.000 0.778 163 S HN 0.391 nan 8.310 nan 0.000 0.498 164 M N 0.898 120.373 119.600 -0.208 0.000 2.191 164 M HA 0.044 4.527 4.480 0.005 0.000 0.262 164 M C 2.079 178.348 176.300 -0.051 0.000 1.083 164 M CA 1.962 57.264 55.300 0.004 0.000 1.154 164 M CB -1.224 31.482 32.600 0.176 0.000 1.344 164 M HN 0.177 nan 8.290 nan 0.000 0.431 165 T N 0.626 115.148 114.554 -0.053 0.000 2.699 165 T HA -0.178 4.175 4.350 0.005 0.000 0.268 165 T C 1.809 176.453 174.700 -0.093 0.000 1.036 165 T CA 1.686 63.753 62.100 -0.054 0.000 1.147 165 T CB -0.239 68.606 68.868 -0.039 0.000 0.862 165 T HN 0.182 nan 8.240 nan 0.000 0.446 166 K N 1.301 121.630 120.400 -0.118 0.000 1.969 166 K HA 0.030 4.353 4.320 0.005 0.000 0.216 166 K C 2.066 178.503 176.600 -0.273 0.000 1.048 166 K CA 1.180 57.377 56.287 -0.150 0.000 0.948 166 K CB -1.083 31.338 32.500 -0.130 0.000 0.726 166 K HN 0.453 nan 8.250 nan 0.000 0.442 167 I N 0.431 120.787 120.570 -0.357 0.000 2.953 167 I HA -0.164 4.009 4.170 0.005 0.000 0.271 167 I C 1.386 177.218 176.117 -0.476 0.000 1.286 167 I CA 1.096 61.987 61.300 -0.681 0.000 1.449 167 I CB 0.098 37.822 38.000 -0.459 0.000 1.086 167 I HN 0.196 nan 8.210 nan 0.000 0.483 168 L N 0.237 121.320 121.223 -0.233 0.000 2.638 168 L HA 0.118 4.460 4.340 0.005 0.000 0.232 168 L C 2.255 179.088 176.870 -0.061 0.000 1.099 168 L CA 0.477 55.251 54.840 -0.110 0.000 0.883 168 L CB -0.343 41.675 42.059 -0.067 0.000 1.136 168 L HN 0.333 nan 8.230 nan 0.000 0.492 169 E N 0.884 121.031 120.200 -0.088 0.000 2.204 169 E HA -0.115 4.238 4.350 0.005 0.000 0.194 169 E C -0.905 175.695 176.600 -0.001 0.000 0.989 169 E CA 0.660 57.039 56.400 -0.036 0.000 0.824 169 E CB -1.323 28.353 29.700 -0.040 0.000 0.756 169 E HN 0.464 nan 8.360 nan 0.000 0.477 170 P HA -0.156 nan 4.420 nan 0.000 0.213 170 P C 1.424 178.764 177.300 0.067 0.000 1.170 170 P CA 1.017 64.168 63.100 0.085 0.000 0.889 170 P CB -0.299 31.529 31.700 0.213 0.000 0.782 171 F N 0.799 120.650 119.950 -0.166 0.000 2.216 171 F HA -0.091 4.439 4.527 0.005 0.000 0.300 171 F C 2.652 178.382 175.800 -0.117 0.000 1.085 171 F CA 1.294 59.147 58.000 -0.245 0.000 1.326 171 F CB -0.251 38.484 39.000 -0.441 0.000 1.027 171 F HN -0.253 nan 8.300 nan 0.000 0.497 172 R N -0.274 120.302 120.500 0.128 0.000 2.189 172 R HA -0.099 4.244 4.340 0.005 0.000 0.223 172 R C 1.692 178.015 176.300 0.038 0.000 1.092 172 R CA 1.018 57.166 56.100 0.080 0.000 0.989 172 R CB -0.057 30.272 30.300 0.049 0.000 0.876 172 R HN 0.287 nan 8.270 nan 0.000 0.457 173 K N -1.075 119.334 120.400 0.016 0.000 2.399 173 K HA 0.008 4.331 4.320 0.005 0.000 0.196 173 K C 1.419 178.002 176.600 -0.028 0.000 1.103 173 K CA 0.059 56.346 56.287 0.000 0.000 0.986 173 K CB 0.629 33.133 32.500 0.008 0.000 0.952 173 K HN -0.132 nan 8.250 nan 0.000 0.541 174 Q N 1.075 120.837 119.800 -0.064 0.000 2.403 174 Q HA 0.089 4.432 4.340 0.005 0.000 0.203 174 Q C -0.533 175.352 176.000 -0.193 0.000 0.932 174 Q CA 0.833 56.560 55.803 -0.125 0.000 0.945 174 Q CB 0.277 28.916 28.738 -0.165 0.000 1.045 174 Q HN 0.112 nan 8.270 nan 0.000 0.511 175 N N -1.175 117.439 118.700 -0.144 0.000 2.570 175 N HA 0.161 4.903 4.740 0.005 0.000 0.261 175 N C -2.618 172.891 175.510 -0.003 0.000 1.540 175 N CA -0.451 52.532 53.050 -0.112 0.000 0.959 175 N CB 1.249 39.604 38.487 -0.220 0.000 1.449 175 N HN -0.009 nan 8.380 nan 0.000 0.519 176 P HA -0.034 nan 4.420 nan 0.000 0.251 176 P C 0.096 177.410 177.300 0.025 0.000 1.251 176 P CA 0.766 63.879 63.100 0.022 0.000 0.763 176 P CB -0.019 31.688 31.700 0.011 0.000 1.067 177 D N -1.611 118.804 120.400 0.025 0.000 2.348 177 D HA 0.002 4.645 4.640 0.005 0.000 0.211 177 D C 0.551 176.880 176.300 0.049 0.000 0.998 177 D CA 0.165 54.181 54.000 0.027 0.000 0.873 177 D CB -0.048 40.765 40.800 0.021 0.000 0.925 177 D HN 0.157 nan 8.370 nan 0.000 0.524 178 I N 1.010 121.624 120.570 0.073 0.000 2.385 178 I HA 0.127 4.300 4.170 0.005 0.000 0.294 178 I C -0.291 175.878 176.117 0.087 0.000 0.988 178 I CA -0.872 60.490 61.300 0.103 0.000 1.265 178 I CB 2.182 40.280 38.000 0.163 0.000 1.388 178 I HN -0.279 nan 8.210 nan 0.000 0.480 179 V N 7.425 127.388 119.914 0.082 0.000 2.459 179 V HA 0.489 4.612 4.120 0.005 0.000 0.295 179 V C -0.111 176.048 176.094 0.109 0.000 1.029 179 V CA -0.569 61.775 62.300 0.072 0.000 0.874 179 V CB 1.619 33.462 31.823 0.033 0.000 0.985 179 V HN 0.418 nan 8.190 nan 0.000 0.438 180 I N 5.106 125.747 120.570 0.120 0.000 2.447 180 I HA 0.437 4.609 4.170 0.005 0.000 0.287 180 I C -1.407 174.845 176.117 0.225 0.000 1.023 180 I CA -0.644 60.747 61.300 0.152 0.000 1.083 180 I CB 1.802 39.852 38.000 0.083 0.000 1.245 180 I HN 0.634 nan 8.210 nan 0.000 0.434 181 Y N 6.353 126.745 120.300 0.154 0.000 2.409 181 Y HA 0.441 4.993 4.550 0.004 0.000 0.343 181 Y C -0.640 175.439 175.900 0.298 0.000 0.973 181 Y CA -0.548 57.661 58.100 0.182 0.000 1.064 181 Y CB 1.764 40.308 38.460 0.139 0.000 1.207 181 Y HN 0.547 nan 8.280 nan 0.000 0.452 182 Q N 5.793 125.404 119.800 -0.315 0.000 2.331 182 Q HA 0.336 4.679 4.340 0.005 0.000 0.267 182 Q C -2.366 173.425 176.000 -0.350 0.000 1.006 182 Q CA -0.868 54.848 55.803 -0.146 0.000 0.818 182 Q CB 1.575 30.263 28.738 -0.083 0.000 1.276 182 Q HN 0.799 nan 8.270 nan 0.000 0.450 183 Y N 7.020 127.316 120.300 -0.007 0.000 2.327 183 Y HA 0.320 4.873 4.550 0.005 0.000 0.325 183 Y C -0.103 175.938 175.900 0.235 0.000 0.999 183 Y CA -0.514 57.632 58.100 0.077 0.000 1.195 183 Y CB 0.815 39.436 38.460 0.267 0.000 1.132 183 Y HN 0.920 nan 8.280 nan 0.000 0.455 184 M N 1.473 120.951 119.600 -0.202 0.000 7.319 184 M HA -0.390 4.092 4.480 0.005 0.000 0.312 184 M C 0.537 176.966 176.300 0.215 0.000 0.480 184 M CA 2.034 57.327 55.300 -0.012 0.000 1.311 184 M CB -1.440 31.252 32.600 0.154 0.000 0.421 184 M HN 0.716 nan 8.290 nan 0.000 0.892 185 D N 1.442 122.019 120.400 0.295 0.000 2.378 185 D HA 0.100 4.743 4.640 0.005 0.000 0.227 185 D C -0.044 176.338 176.300 0.136 0.000 1.012 185 D CA 0.726 54.870 54.000 0.240 0.000 0.905 185 D CB -0.254 40.652 40.800 0.177 0.000 0.895 185 D HN 0.324 nan 8.370 nan 0.000 0.532 186 D N 0.326 120.882 120.400 0.261 0.000 2.198 186 D HA 0.321 4.964 4.640 0.005 0.000 0.247 186 D C -0.450 175.962 176.300 0.187 0.000 1.010 186 D CA -0.629 53.484 54.000 0.188 0.000 0.880 186 D CB 2.346 43.322 40.800 0.293 0.000 1.209 186 D HN -0.134 nan 8.370 nan 0.000 0.451 187 L N 2.330 123.565 121.223 0.020 0.000 2.319 187 L HA 0.274 4.617 4.340 0.005 0.000 0.281 187 L C -1.429 175.471 176.870 0.050 0.000 1.005 187 L CA -0.697 54.198 54.840 0.093 0.000 0.828 187 L CB 0.699 42.762 42.059 0.007 0.000 1.227 187 L HN 0.239 nan 8.230 nan 0.000 0.415 188 Y N 4.373 124.811 120.300 0.229 0.000 2.504 188 Y HA 0.410 4.962 4.550 0.004 0.000 0.339 188 Y C 0.151 176.162 175.900 0.184 0.000 0.974 188 Y CA -0.771 57.476 58.100 0.246 0.000 1.232 188 Y CB 1.035 39.692 38.460 0.329 0.000 1.108 188 Y HN 0.193 nan 8.280 nan 0.000 0.509 189 V N 4.063 124.118 119.914 0.235 0.000 2.320 189 V HA 0.511 4.633 4.120 0.005 0.000 0.265 189 V C 0.710 176.933 176.094 0.215 0.000 1.048 189 V CA -0.645 61.762 62.300 0.178 0.000 0.865 189 V CB 0.502 32.382 31.823 0.095 0.000 1.043 189 V HN 0.893 nan 8.190 nan 0.000 0.474 190 G N 3.475 112.380 108.800 0.174 0.000 2.412 190 G HA2 0.745 4.707 3.960 0.005 0.000 0.318 190 G HA3 0.745 4.707 3.960 0.005 0.000 0.318 190 G C -0.277 174.700 174.900 0.128 0.000 1.146 190 G CA 0.149 45.327 45.100 0.130 0.000 0.882 190 G HN 0.947 nan 8.290 nan 0.000 0.501 191 S N -0.910 114.843 115.700 0.088 0.000 2.655 191 S HA 0.452 4.925 4.470 0.005 0.000 0.266 191 S C -0.859 173.748 174.600 0.011 0.000 1.149 191 S CA -0.696 57.556 58.200 0.086 0.000 0.818 191 S CB 1.897 65.220 63.200 0.205 0.000 1.130 191 S HN 0.376 nan 8.310 nan 0.000 0.476 192 D N -0.029 120.381 120.400 0.017 0.000 2.500 192 D HA 0.267 4.910 4.640 0.005 0.000 0.217 192 D C 0.247 176.547 176.300 0.000 0.000 1.159 192 D CA -0.035 53.956 54.000 -0.014 0.000 0.828 192 D CB 0.268 41.056 40.800 -0.019 0.000 1.039 192 D HN 0.233 nan 8.370 nan 0.000 0.512 193 L N 1.346 122.593 121.223 0.040 0.000 2.428 193 L HA -0.011 4.332 4.340 0.005 0.000 0.266 193 L C 0.962 177.854 176.870 0.037 0.000 1.269 193 L CA 0.512 55.385 54.840 0.054 0.000 0.821 193 L CB -0.100 42.023 42.059 0.107 0.000 1.095 193 L HN -0.093 nan 8.230 nan 0.000 0.559 194 E N -0.248 119.979 120.200 0.044 0.000 2.354 194 E HA 0.084 4.436 4.350 0.005 0.000 0.269 194 E C 0.808 177.451 176.600 0.072 0.000 1.036 194 E CA -0.136 56.284 56.400 0.033 0.000 0.876 194 E CB 0.489 30.206 29.700 0.028 0.000 1.009 194 E HN 0.377 nan 8.360 nan 0.000 0.416 195 I N 3.763 124.366 120.570 0.055 0.000 2.597 195 I HA -0.119 4.054 4.170 0.005 0.000 0.262 195 I C 1.429 177.630 176.117 0.140 0.000 1.194 195 I CA 2.054 63.417 61.300 0.105 0.000 1.437 195 I CB -0.472 37.575 38.000 0.079 0.000 1.096 195 I HN 0.697 nan 8.210 nan 0.000 0.451 196 G N -1.366 107.493 108.800 0.099 0.000 2.441 196 G HA2 -0.115 3.848 3.960 0.005 0.000 0.212 196 G HA3 -0.115 3.848 3.960 0.005 0.000 0.212 196 G C 1.447 176.401 174.900 0.090 0.000 1.164 196 G CA -0.027 45.124 45.100 0.085 0.000 0.811 196 G HN 0.302 nan 8.290 nan 0.000 0.535 197 Q N 0.144 120.000 119.800 0.094 0.000 2.119 197 Q HA -0.079 4.263 4.340 0.005 0.000 0.201 197 Q C 2.078 178.146 176.000 0.114 0.000 0.972 197 Q CA 1.390 57.245 55.803 0.087 0.000 0.847 197 Q CB -0.471 28.312 28.738 0.076 0.000 0.903 197 Q HN 0.702 nan 8.270 nan 0.000 0.433 198 H N 1.212 120.311 119.070 0.048 0.000 2.256 198 H HA -0.017 4.541 4.556 0.005 0.000 0.299 198 H C 1.913 177.274 175.328 0.055 0.000 1.071 198 H CA 2.052 58.133 56.048 0.055 0.000 1.280 198 H CB 0.098 29.893 29.762 0.055 0.000 1.370 198 H HN 0.054 nan 8.280 nan 0.000 0.490 199 R N -0.670 119.853 120.500 0.037 0.000 2.211 199 R HA -0.122 4.221 4.340 0.005 0.000 0.240 199 R C 2.067 178.356 176.300 -0.018 0.000 1.144 199 R CA 1.644 57.723 56.100 -0.035 0.000 0.992 199 R CB -0.254 30.066 30.300 0.033 0.000 0.869 199 R HN 0.428 nan 8.270 nan 0.000 0.462 200 T N 0.639 115.201 114.554 0.014 0.000 2.781 200 T HA -0.074 4.278 4.350 0.005 0.000 0.252 200 T C 1.668 176.397 174.700 0.049 0.000 1.039 200 T CA 0.963 63.087 62.100 0.039 0.000 1.147 200 T CB -0.078 68.818 68.868 0.046 0.000 0.865 200 T HN 0.081 nan 8.240 nan 0.000 0.423 201 K N 0.918 121.344 120.400 0.043 0.000 2.211 201 K HA -0.028 4.295 4.320 0.005 0.000 0.204 201 K C 1.972 178.639 176.600 0.113 0.000 1.047 201 K CA 0.906 57.257 56.287 0.107 0.000 0.935 201 K CB -0.457 32.103 32.500 0.101 0.000 0.728 201 K HN 0.189 nan 8.250 nan 0.000 0.452 202 I N 0.756 121.301 120.570 -0.042 0.000 2.163 202 I HA -0.186 3.986 4.170 0.005 0.000 0.240 202 I C 2.205 178.348 176.117 0.045 0.000 1.081 202 I CA 1.378 62.639 61.300 -0.067 0.000 1.353 202 I CB -1.058 36.831 38.000 -0.185 0.000 1.054 202 I HN 0.321 nan 8.210 nan 0.000 0.407 203 E N 1.388 121.639 120.200 0.084 0.000 2.130 203 E HA -0.246 4.107 4.350 0.005 0.000 0.196 203 E C 2.031 178.695 176.600 0.107 0.000 0.998 203 E CA 1.655 58.122 56.400 0.113 0.000 0.806 203 E CB -0.055 29.708 29.700 0.105 0.000 0.738 203 E HN 0.442 nan 8.360 nan 0.000 0.459 204 E N 0.106 120.395 120.200 0.148 0.000 2.051 204 E HA -0.181 4.171 4.350 0.005 0.000 0.192 204 E C 2.238 178.999 176.600 0.268 0.000 0.991 204 E CA 1.106 57.644 56.400 0.228 0.000 0.799 204 E CB -0.304 29.569 29.700 0.288 0.000 0.748 204 E HN 0.321 nan 8.360 nan 0.000 0.449 205 L N 1.073 122.372 121.223 0.127 0.000 2.129 205 L HA -0.255 4.087 4.340 0.005 0.000 0.212 205 L C 2.468 179.309 176.870 -0.050 0.000 1.087 205 L CA 1.265 55.916 54.840 -0.315 0.000 0.757 205 L CB -0.129 41.487 42.059 -0.737 0.000 0.896 205 L HN 0.147 nan 8.230 nan 0.000 0.434 206 R N -0.663 119.839 120.500 0.004 0.000 2.091 206 R HA -0.225 4.118 4.340 0.005 0.000 0.238 206 R C 2.107 178.437 176.300 0.050 0.000 1.136 206 R CA 1.757 57.860 56.100 0.005 0.000 0.959 206 R CB -0.253 30.041 30.300 -0.009 0.000 0.856 206 R HN 0.451 nan 8.270 nan 0.000 0.437 207 Q N -1.026 118.836 119.800 0.103 0.000 2.269 207 Q HA -0.063 4.280 4.340 0.005 0.000 0.201 207 Q C 1.828 177.939 176.000 0.185 0.000 0.946 207 Q CA 0.815 56.684 55.803 0.109 0.000 0.877 207 Q CB -0.233 28.564 28.738 0.098 0.000 0.963 207 Q HN 0.410 nan 8.270 nan 0.000 0.472 208 H N 0.081 119.263 119.070 0.187 0.000 2.521 208 H HA 0.006 4.565 4.556 0.005 0.000 0.286 208 H C 1.119 176.679 175.328 0.387 0.000 1.034 208 H CA 0.907 57.164 56.048 0.348 0.000 1.278 208 H CB 0.281 30.320 29.762 0.462 0.000 1.386 208 H HN 0.251 nan 8.280 nan 0.000 0.567 209 L N -0.272 121.119 121.223 0.280 0.000 2.463 209 L HA 0.022 4.365 4.340 0.005 0.000 0.219 209 L C 2.495 179.453 176.870 0.147 0.000 1.088 209 L CA 0.029 54.987 54.840 0.196 0.000 0.849 209 L CB 0.124 42.229 42.059 0.077 0.000 1.012 209 L HN 0.173 nan 8.230 nan 0.000 0.468 210 L N -0.243 121.041 121.223 0.102 0.000 2.156 210 L HA -0.142 4.200 4.340 0.005 0.000 0.208 210 L C 2.754 179.639 176.870 0.025 0.000 1.095 210 L CA 0.601 55.469 54.840 0.048 0.000 0.770 210 L CB -0.240 41.832 42.059 0.021 0.000 0.914 210 L HN 0.236 nan 8.230 nan 0.000 0.439 211 R N 0.140 120.643 120.500 0.006 0.000 2.083 211 R HA -0.222 4.121 4.340 0.005 0.000 0.237 211 R C 1.702 177.889 176.300 -0.189 0.000 1.137 211 R CA 1.879 57.868 56.100 -0.185 0.000 0.951 211 R CB -0.541 29.512 30.300 -0.412 0.000 0.851 211 R HN 0.364 nan 8.270 nan 0.000 0.434 212 W N 1.311 122.554 121.300 -0.094 0.000 3.278 212 W HA 0.389 5.052 4.660 0.004 0.000 0.308 212 W C 0.731 177.236 176.519 -0.023 0.000 1.253 212 W CA -0.038 57.269 57.345 -0.064 0.000 1.759 212 W CB -0.545 28.865 29.460 -0.083 0.000 1.093 212 W HN 0.317 nan 8.180 nan 0.000 0.648 226 P HA -0.145 nan 4.420 nan 0.000 0.271 226 P C -0.741 176.326 177.300 -0.387 0.000 1.145 226 P CA 0.967 63.832 63.100 -0.392 0.000 0.751 226 P CB 0.203 31.756 31.700 -0.245 0.000 0.742 227 F N 0.445 120.312 119.950 -0.138 0.000 2.546 227 F HA 0.568 5.097 4.527 0.004 0.000 0.320 227 F C 0.464 176.136 175.800 -0.214 0.000 1.076 227 F CA -1.439 56.473 58.000 -0.146 0.000 0.928 227 F CB 0.774 39.719 39.000 -0.092 0.000 1.189 227 F HN 0.034 nan 8.300 nan 0.000 0.465 228 L N 0.605 121.786 121.223 -0.069 0.000 2.454 228 L HA 0.278 4.620 4.340 0.005 0.000 0.256 228 L C -0.574 176.135 176.870 -0.269 0.000 1.136 228 L CA -0.531 54.044 54.840 -0.442 0.000 0.804 228 L CB 0.787 42.397 42.059 -0.749 0.000 1.181 228 L HN 0.907 nan 8.230 nan 0.000 0.469 229 W N 3.070 124.386 121.300 0.025 0.000 5.361 229 W HA -0.246 4.417 4.660 0.004 0.000 0.385 229 W C 0.715 177.280 176.519 0.077 0.000 1.458 229 W CA -0.445 56.933 57.345 0.055 0.000 0.922 229 W CB -1.038 28.467 29.460 0.074 0.000 2.606 229 W HN 0.521 nan 8.180 nan 0.000 1.450 230 M N -0.497 119.210 119.600 0.179 0.000 2.576 230 M HA -0.226 4.257 4.480 0.005 0.000 0.200 230 M C 1.338 177.532 176.300 -0.178 0.000 0.487 230 M CA 2.209 57.543 55.300 0.056 0.000 0.553 230 M CB -1.989 30.694 32.600 0.138 0.000 2.042 230 M HN 1.217 nan 8.290 nan 0.000 0.758 231 G N -0.089 108.630 108.800 -0.134 0.000 2.305 231 G HA2 -0.302 3.661 3.960 0.005 0.000 0.287 231 G HA3 -0.302 3.661 3.960 0.005 0.000 0.287 231 G C -0.230 174.310 174.900 -0.599 0.000 1.036 231 G CA 0.698 45.308 45.100 -0.818 0.000 0.887 231 G HN 0.664 nan 8.290 nan 0.000 0.505 232 Y N -0.628 119.601 120.300 -0.117 0.000 2.487 232 Y HA 0.516 5.068 4.550 0.004 0.000 0.337 232 Y C 0.534 176.419 175.900 -0.025 0.000 1.076 232 Y CA -1.253 56.826 58.100 -0.035 0.000 1.115 232 Y CB 1.438 39.926 38.460 0.047 0.000 1.235 232 Y HN 0.188 nan 8.280 nan 0.000 0.468 233 E N 2.092 122.407 120.200 0.191 0.000 2.197 233 E HA 0.309 4.662 4.350 0.005 0.000 0.281 233 E C -1.377 174.943 176.600 -0.466 0.000 0.995 233 E CA -0.585 55.733 56.400 -0.137 0.000 0.808 233 E CB 0.955 30.516 29.700 -0.231 0.000 1.093 233 E HN 0.272 nan 8.360 nan 0.000 0.394 234 L N 3.151 124.212 121.223 -0.270 0.000 2.418 234 L HA 0.208 4.550 4.340 0.005 0.000 0.265 234 L C 0.040 176.606 176.870 -0.507 0.000 1.143 234 L CA 0.061 54.795 54.840 -0.177 0.000 0.809 234 L CB 0.450 42.599 42.059 0.149 0.000 1.124 234 L HN 0.558 nan 8.230 nan 0.000 0.456 235 H N 3.185 122.196 119.070 -0.097 0.000 2.423 235 H HA 0.222 4.781 4.556 0.004 0.000 0.237 235 H C -1.825 173.078 175.328 -0.709 0.000 1.391 235 H CA -1.595 54.283 56.048 -0.284 0.000 1.453 235 H CB 0.716 30.388 29.762 -0.150 0.000 1.484 235 H HN 0.437 nan 8.280 nan 0.000 0.505 236 P HA -0.154 nan 4.420 nan 0.000 0.220 236 P C 1.114 177.787 177.300 -1.045 0.000 1.148 236 P CA 0.992 62.787 63.100 -2.176 0.000 0.803 236 P CB 0.444 31.195 31.700 -1.582 0.000 0.782 237 D N 1.155 121.218 120.400 -0.561 0.000 2.221 237 D HA -0.185 4.458 4.640 0.005 0.000 0.204 237 D C 0.928 177.098 176.300 -0.217 0.000 0.982 237 D CA 1.034 54.855 54.000 -0.297 0.000 0.857 237 D CB -0.526 40.156 40.800 -0.196 0.000 0.934 237 D HN 0.284 nan 8.370 nan 0.000 0.475 238 K N -0.261 119.991 120.400 -0.245 0.000 2.570 238 K HA 0.110 4.433 4.320 0.005 0.000 0.210 238 K C -0.496 176.195 176.600 0.152 0.000 1.048 238 K CA -0.507 55.752 56.287 -0.047 0.000 1.167 238 K CB 0.287 32.789 32.500 0.004 0.000 0.892 238 K HN 0.069 nan 8.250 nan 0.000 0.480 239 W N 2.291 123.591 121.300 0.000 0.000 2.349 239 W HA 0.222 4.885 4.660 0.005 0.000 0.309 239 W C 0.499 177.020 176.519 0.005 0.000 1.083 239 W CA -1.007 56.342 57.345 0.006 0.000 1.224 239 W CB 0.790 30.245 29.460 -0.009 0.000 1.256 239 W HN -0.019 nan 8.180 nan 0.000 0.461 240 T N -1.299 113.398 114.554 0.239 0.000 2.907 240 T HA 0.675 5.027 4.350 0.005 0.000 0.290 240 T C -0.748 174.017 174.700 0.108 0.000 1.066 240 T CA -0.900 61.284 62.100 0.140 0.000 1.012 240 T CB 1.889 70.816 68.868 0.097 0.000 1.184 240 T HN -0.010 nan 8.240 nan 0.000 0.522 241 V N 2.107 122.076 119.914 0.090 0.000 2.498 241 V HA 0.333 4.456 4.120 0.005 0.000 0.279 241 V C 0.307 176.437 176.094 0.061 0.000 1.048 241 V CA -0.395 61.952 62.300 0.078 0.000 0.967 241 V CB 1.127 33.008 31.823 0.095 0.000 0.988 241 V HN 0.966 nan 8.190 nan 0.000 0.473 242 Q N 9.110 128.932 119.800 0.036 0.000 2.402 242 Q HA 0.240 4.583 4.340 0.005 0.000 0.238 242 Q C -2.140 173.922 176.000 0.104 0.000 1.126 242 Q CA -1.360 54.471 55.803 0.046 0.000 0.904 242 Q CB 0.549 29.287 28.738 -0.000 0.000 1.357 242 Q HN 0.529 nan 8.270 nan 0.000 0.491 243 P HA 0.010 nan 4.420 nan 0.000 0.271 243 P C -0.367 177.016 177.300 0.139 0.000 1.233 243 P CA -0.083 63.086 63.100 0.115 0.000 0.789 243 P CB 0.914 32.656 31.700 0.070 0.000 0.951 244 I N 0.748 121.407 120.570 0.149 0.000 2.529 244 I HA 0.082 4.254 4.170 0.005 0.000 0.284 244 I C 0.677 176.846 176.117 0.088 0.000 1.082 244 I CA -0.325 61.072 61.300 0.162 0.000 1.406 244 I CB 0.923 39.029 38.000 0.177 0.000 1.405 244 I HN 0.136 nan 8.210 nan 0.000 0.548 245 V N 5.368 125.339 119.914 0.094 0.000 2.881 245 V HA 0.641 4.763 4.120 0.005 0.000 0.316 245 V C -0.460 175.674 176.094 0.067 0.000 1.070 245 V CA -0.937 61.401 62.300 0.064 0.000 0.976 245 V CB 1.866 33.726 31.823 0.062 0.000 1.038 245 V HN 0.482 nan 8.190 nan 0.000 0.446 246 L N 2.032 123.293 121.223 0.063 0.000 2.362 246 L HA 0.615 4.957 4.340 0.005 0.000 0.271 246 L C -2.476 174.465 176.870 0.118 0.000 1.002 246 L CA -1.725 53.172 54.840 0.095 0.000 0.818 246 L CB 2.197 44.307 42.059 0.085 0.000 1.298 246 L HN 0.490 nan 8.230 nan 0.000 0.420 247 P HA 0.120 nan 4.420 nan 0.000 0.267 247 P C -0.931 176.457 177.300 0.148 0.000 1.209 247 P CA -0.154 62.992 63.100 0.077 0.000 0.763 247 P CB 0.591 32.288 31.700 -0.005 0.000 0.816 248 E N 3.229 123.471 120.200 0.070 0.000 2.197 248 E HA 0.414 4.766 4.350 0.005 0.000 0.281 248 E C -0.544 176.035 176.600 -0.035 0.000 0.995 248 E CA -0.675 55.801 56.400 0.128 0.000 0.808 248 E CB 0.543 30.292 29.700 0.082 0.000 1.093 248 E HN 0.353 nan 8.360 nan 0.000 0.394 249 K N 2.045 122.402 120.400 -0.072 0.000 2.551 249 K HA 0.341 4.664 4.320 0.005 0.000 0.269 249 K C -0.354 176.120 176.600 -0.210 0.000 0.949 249 K CA -0.834 55.256 56.287 -0.328 0.000 0.849 249 K CB 1.468 33.517 32.500 -0.751 0.000 1.411 249 K HN 0.276 nan 8.250 nan 0.000 0.432 250 D N 0.839 121.139 120.400 -0.167 0.000 2.137 250 D HA -0.095 4.548 4.640 0.005 0.000 0.193 250 D C -0.212 176.074 176.300 -0.023 0.000 0.993 250 D CA 1.772 55.736 54.000 -0.060 0.000 0.846 250 D CB 0.237 40.997 40.800 -0.067 0.000 0.990 250 D HN 0.499 nan 8.370 nan 0.000 0.448 251 S N -1.507 114.127 115.700 -0.109 0.000 2.537 251 S HA 0.474 4.947 4.470 0.005 0.000 0.301 251 S C -1.397 173.125 174.600 -0.131 0.000 1.092 251 S CA -0.662 57.533 58.200 -0.008 0.000 1.048 251 S CB 1.151 64.350 63.200 -0.002 0.000 1.053 251 S HN 0.207 nan 8.310 nan 0.000 0.501 252 W N 2.043 123.339 121.300 -0.006 0.000 2.361 252 W HA 0.428 5.091 4.660 0.005 0.000 0.314 252 W C 0.822 177.338 176.519 -0.005 0.000 1.041 252 W CA -0.639 56.703 57.345 -0.006 0.000 1.241 252 W CB 0.871 30.327 29.460 -0.006 0.000 1.279 252 W HN 0.689 nan 8.180 nan 0.000 0.436 253 T N -1.372 113.266 114.554 0.139 0.000 2.824 253 T HA 0.225 4.578 4.350 0.005 0.000 0.277 253 T C 0.976 175.746 174.700 0.118 0.000 0.975 253 T CA -0.620 61.536 62.100 0.093 0.000 0.966 253 T CB 1.150 70.038 68.868 0.034 0.000 1.054 253 T HN 0.183 nan 8.240 nan 0.000 0.533 254 V N 1.725 121.686 119.914 0.078 0.000 2.332 254 V HA -0.184 3.939 4.120 0.005 0.000 0.248 254 V C 2.856 178.994 176.094 0.075 0.000 1.055 254 V CA 2.308 64.650 62.300 0.070 0.000 1.038 254 V CB -1.373 30.476 31.823 0.045 0.000 0.651 254 V HN 1.005 nan 8.190 nan 0.000 0.450 255 N N 0.098 118.833 118.700 0.059 0.000 2.025 255 N HA -0.260 4.482 4.740 0.005 0.000 0.194 255 N C 1.614 177.173 175.510 0.082 0.000 1.044 255 N CA 1.881 54.963 53.050 0.053 0.000 0.851 255 N CB -0.149 38.355 38.487 0.028 0.000 1.036 255 N HN 0.444 nan 8.380 nan 0.000 0.422 256 D N 0.987 121.444 120.400 0.095 0.000 2.192 256 D HA -0.216 4.427 4.640 0.005 0.000 0.189 256 D C 2.045 178.508 176.300 0.270 0.000 1.007 256 D CA 1.326 55.416 54.000 0.151 0.000 0.859 256 D CB -0.527 40.362 40.800 0.149 0.000 0.936 256 D HN 0.469 nan 8.370 nan 0.000 0.447 257 I N 0.703 121.434 120.570 0.269 0.000 2.226 257 I HA -0.280 3.893 4.170 0.005 0.000 0.245 257 I C 2.557 178.743 176.117 0.114 0.000 1.100 257 I CA 1.052 62.465 61.300 0.188 0.000 1.374 257 I CB -0.376 37.691 38.000 0.113 0.000 1.057 257 I HN 0.033 nan 8.210 nan 0.000 0.413 258 Q N 0.961 120.819 119.800 0.096 0.000 2.061 258 Q HA -0.226 4.117 4.340 0.005 0.000 0.204 258 Q C 2.250 178.306 176.000 0.093 0.000 0.984 258 Q CA 1.483 57.331 55.803 0.075 0.000 0.846 258 Q CB -0.172 28.603 28.738 0.062 0.000 0.902 258 Q HN 0.486 nan 8.270 nan 0.000 0.421 259 K N 0.388 120.853 120.400 0.108 0.000 2.057 259 K HA -0.172 4.151 4.320 0.005 0.000 0.207 259 K C 2.135 178.819 176.600 0.140 0.000 1.049 259 K CA 0.904 57.267 56.287 0.125 0.000 0.931 259 K CB -0.285 32.280 32.500 0.108 0.000 0.714 259 K HN 0.082 nan 8.250 nan 0.000 0.440 260 L N 1.379 122.692 121.223 0.149 0.000 1.971 260 L HA -0.223 4.120 4.340 0.005 0.000 0.215 260 L C 2.185 179.086 176.870 0.052 0.000 1.072 260 L CA 1.613 56.528 54.840 0.125 0.000 0.758 260 L CB -0.642 41.498 42.059 0.135 0.000 0.889 260 L HN -0.090 nan 8.230 nan 0.000 0.433 261 V N 0.210 120.145 119.914 0.035 0.000 2.282 261 V HA -0.307 3.816 4.120 0.005 0.000 0.249 261 V C 2.604 178.704 176.094 0.010 0.000 1.057 261 V CA 1.997 64.300 62.300 0.004 0.000 1.032 261 V CB -1.751 30.077 31.823 0.008 0.000 0.645 261 V HN 0.691 nan 8.190 nan 0.000 0.447 262 G N -0.575 108.264 108.800 0.064 0.000 2.491 262 G HA2 -0.374 3.589 3.960 0.005 0.000 0.218 262 G HA3 -0.374 3.589 3.960 0.005 0.000 0.218 262 G C 1.617 176.506 174.900 -0.018 0.000 1.180 262 G CA 1.326 46.492 45.100 0.110 0.000 0.774 262 G HN 0.500 nan 8.290 nan 0.000 0.562 263 K N -0.037 120.361 120.400 -0.003 0.000 2.020 263 K HA -0.051 4.272 4.320 0.005 0.000 0.212 263 K C 2.610 179.077 176.600 -0.222 0.000 1.050 263 K CA 1.290 57.424 56.287 -0.256 0.000 0.929 263 K CB -0.369 32.123 32.500 -0.013 0.000 0.714 263 K HN 0.347 nan 8.250 nan 0.000 0.443 264 L N 0.718 121.876 121.223 -0.109 0.000 1.971 264 L HA -0.293 4.050 4.340 0.005 0.000 0.215 264 L C 2.226 179.000 176.870 -0.159 0.000 1.072 264 L CA 1.805 56.576 54.840 -0.115 0.000 0.758 264 L CB -0.803 41.203 42.059 -0.089 0.000 0.889 264 L HN 0.303 nan 8.230 nan 0.000 0.433 265 N N -0.738 117.876 118.700 -0.142 0.000 2.037 265 N HA -0.278 4.465 4.740 0.005 0.000 0.196 265 N C 1.290 176.668 175.510 -0.221 0.000 1.034 265 N CA 1.889 54.852 53.050 -0.145 0.000 0.861 265 N CB -0.434 38.004 38.487 -0.081 0.000 1.039 265 N HN 0.428 nan 8.380 nan 0.000 0.427 266 W N 1.596 122.530 121.300 -0.611 0.000 2.304 266 W HA -0.187 4.476 4.660 0.006 0.000 0.328 266 W C 2.271 178.442 176.519 -0.579 0.000 1.242 266 W CA 2.456 59.322 57.345 -0.799 0.000 1.243 266 W CB -1.018 27.417 29.460 -1.709 0.000 1.170 266 W HN 0.071 nan 8.180 nan 0.000 0.460 267 A N 0.445 122.911 122.820 -0.591 0.000 2.148 267 A HA -0.284 4.038 4.320 0.005 0.000 0.222 267 A C 2.091 179.411 177.584 -0.439 0.000 1.161 267 A CA 2.890 54.512 52.037 -0.692 0.000 0.662 267 A CB -1.566 17.267 19.000 -0.279 0.000 0.799 267 A HN 0.558 nan 8.150 nan 0.000 0.466 268 S N 0.308 115.799 115.700 -0.348 0.000 2.428 268 S HA -0.241 4.232 4.470 0.005 0.000 0.230 268 S C 1.939 176.361 174.600 -0.297 0.000 1.014 268 S CA 1.060 59.116 58.200 -0.241 0.000 0.957 268 S CB -0.616 62.473 63.200 -0.184 0.000 0.784 268 S HN 0.858 nan 8.310 nan 0.000 0.499 269 Q N 0.689 120.218 119.800 -0.451 0.000 2.291 269 Q HA 0.022 4.364 4.340 0.005 0.000 0.205 269 Q C 1.992 177.691 176.000 -0.501 0.000 0.970 269 Q CA 1.197 56.710 55.803 -0.482 0.000 0.876 269 Q CB -0.506 27.825 28.738 -0.678 0.000 0.935 269 Q HN 0.632 nan 8.270 nan 0.000 0.455 270 I N -0.753 119.469 120.570 -0.579 0.000 2.499 270 I HA -0.036 4.137 4.170 0.005 0.000 0.243 270 I C 0.230 176.047 176.117 -0.499 0.000 1.085 270 I CA 0.250 61.207 61.300 -0.571 0.000 1.422 270 I CB 0.302 37.865 38.000 -0.729 0.000 1.165 270 I HN 0.029 nan 8.210 nan 0.000 0.440 271 Y N 2.663 122.784 120.300 -0.299 0.000 2.504 271 Y HA 0.254 4.807 4.550 0.004 0.000 0.339 271 Y C -1.604 174.174 175.900 -0.203 0.000 0.974 271 Y CA -2.412 55.552 58.100 -0.227 0.000 1.232 271 Y CB 0.110 38.439 38.460 -0.219 0.000 1.108 271 Y HN 0.045 nan 8.280 nan 0.000 0.509 272 P HA -0.077 nan 4.420 nan 0.000 0.230 272 P C 1.305 178.576 177.300 -0.049 0.000 1.158 272 P CA 0.979 64.038 63.100 -0.068 0.000 0.769 272 P CB 0.359 32.017 31.700 -0.070 0.000 0.807 273 G N 0.106 108.889 108.800 -0.029 0.000 2.744 273 G HA2 -0.009 3.954 3.960 0.005 0.000 0.211 273 G HA3 -0.009 3.954 3.960 0.005 0.000 0.211 273 G C 0.765 175.628 174.900 -0.062 0.000 1.143 273 G CA -0.196 44.879 45.100 -0.042 0.000 0.788 273 G HN 0.257 nan 8.290 nan 0.000 0.534 274 I N 1.293 121.821 120.570 -0.070 0.000 2.452 274 I HA 0.175 4.347 4.170 0.005 0.000 0.287 274 I C -0.050 176.017 176.117 -0.084 0.000 1.079 274 I CA 0.128 61.373 61.300 -0.092 0.000 1.387 274 I CB 0.968 38.902 38.000 -0.110 0.000 1.404 274 I HN -0.048 nan 8.210 nan 0.000 0.522 275 K N 5.384 125.735 120.400 -0.082 0.000 2.259 275 K HA 0.471 4.793 4.320 0.005 0.000 0.252 275 K C -0.048 176.505 176.600 -0.078 0.000 0.936 275 K CA -0.677 55.566 56.287 -0.073 0.000 0.810 275 K CB 2.903 35.365 32.500 -0.064 0.000 1.143 275 K HN 0.322 nan 8.250 nan 0.000 0.427 276 V N 2.538 122.410 119.914 -0.070 0.000 3.432 276 V HA -0.063 4.060 4.120 0.005 0.000 0.298 276 V C 1.805 177.862 176.094 -0.061 0.000 1.464 276 V CA 0.046 62.303 62.300 -0.070 0.000 1.046 276 V CB -0.261 31.524 31.823 -0.062 0.000 0.887 276 V HN 0.781 nan 8.190 nan 0.000 0.441 277 R N 1.008 121.475 120.500 -0.055 0.000 2.196 277 R HA -0.300 4.043 4.340 0.005 0.000 0.244 277 R C 1.891 178.161 176.300 -0.049 0.000 1.121 277 R CA 2.287 58.359 56.100 -0.046 0.000 0.930 277 R CB -0.801 29.473 30.300 -0.043 0.000 0.890 277 R HN 0.400 nan 8.270 nan 0.000 0.435 278 Q N 0.794 120.559 119.800 -0.059 0.000 2.124 278 Q HA -0.049 4.294 4.340 0.005 0.000 0.202 278 Q C 2.481 178.438 176.000 -0.072 0.000 0.977 278 Q CA 1.448 57.212 55.803 -0.063 0.000 0.850 278 Q CB -0.268 28.426 28.738 -0.072 0.000 0.901 278 Q HN 0.474 nan 8.270 nan 0.000 0.429 279 L N -0.141 121.030 121.223 -0.086 0.000 2.017 279 L HA -0.220 4.123 4.340 0.005 0.000 0.208 279 L C 2.718 179.553 176.870 -0.059 0.000 1.073 279 L CA 1.013 55.796 54.840 -0.094 0.000 0.745 279 L CB -0.595 41.398 42.059 -0.109 0.000 0.894 279 L HN 0.249 nan 8.230 nan 0.000 0.432 280 C N -0.012 119.261 119.300 -0.046 0.000 2.410 280 C HA -0.173 4.290 4.460 0.005 0.000 0.281 280 C C 2.762 177.738 174.990 -0.024 0.000 1.318 280 C CA 0.897 59.898 59.018 -0.028 0.000 1.776 280 C CB -0.827 26.898 27.740 -0.025 0.000 1.942 280 C HN 0.402 nan 8.230 nan 0.000 0.508 281 K N 0.235 120.616 120.400 -0.031 0.000 2.217 281 K HA 0.002 4.324 4.320 0.005 0.000 0.202 281 K C 1.518 178.105 176.600 -0.022 0.000 1.051 281 K CA 0.938 57.210 56.287 -0.025 0.000 0.952 281 K CB -0.178 32.304 32.500 -0.030 0.000 0.736 281 K HN 0.516 nan 8.250 nan 0.000 0.453 282 L N 0.711 121.917 121.223 -0.028 0.000 2.622 282 L HA -0.086 4.257 4.340 0.005 0.000 0.233 282 L C 1.232 178.099 176.870 -0.005 0.000 1.156 282 L CA 0.149 54.977 54.840 -0.020 0.000 0.866 282 L CB -0.061 41.979 42.059 -0.031 0.000 0.980 282 L HN 0.079 nan 8.230 nan 0.000 0.448 283 L N -0.830 120.390 121.223 -0.005 0.000 2.640 283 L HA 0.181 4.523 4.340 0.005 0.000 0.230 283 L C 1.198 178.070 176.870 0.004 0.000 1.123 283 L CA 0.424 55.267 54.840 0.004 0.000 0.900 283 L CB -0.348 41.715 42.059 0.006 0.000 1.146 283 L HN 0.067 nan 8.230 nan 0.000 0.484 284 R N -0.047 120.452 120.500 -0.001 0.000 2.734 284 R HA 0.422 4.765 4.340 0.005 0.000 0.266 284 R C 0.589 176.891 176.300 0.003 0.000 1.044 284 R CA 0.688 56.788 56.100 0.000 0.000 1.128 284 R CB -0.021 30.277 30.300 -0.003 0.000 1.010 284 R HN 0.247 nan 8.270 nan 0.000 0.461 285 G N 0.460 109.262 108.800 0.004 0.000 2.730 285 G HA2 -0.211 3.752 3.960 0.005 0.000 0.686 285 G HA3 -0.211 3.752 3.960 0.005 0.000 0.686 285 G C -0.504 174.400 174.900 0.007 0.000 1.343 285 G CA -0.494 44.609 45.100 0.005 0.000 0.826 285 G HN 0.583 nan 8.290 nan 0.000 0.582 286 T N 0.324 114.882 114.554 0.007 0.000 3.355 286 T HA 0.580 4.933 4.350 0.005 0.000 0.376 286 T C 0.402 175.108 174.700 0.009 0.000 1.683 286 T CA -0.552 61.553 62.100 0.008 0.000 1.269 286 T CB 0.625 69.498 68.868 0.007 0.000 1.158 286 T HN 0.687 nan 8.240 nan 0.000 0.703 287 K N 1.368 121.775 120.400 0.011 0.000 2.090 287 K HA 0.699 5.021 4.320 0.005 0.000 0.250 287 K C 0.480 177.088 176.600 0.013 0.000 1.004 287 K CA -0.937 55.357 56.287 0.012 0.000 0.919 287 K CB 0.966 33.475 32.500 0.015 0.000 1.045 287 K HN 0.538 nan 8.250 nan 0.000 0.471 288 A N 1.408 124.236 122.820 0.012 0.000 2.462 288 A HA 0.020 4.343 4.320 0.005 0.000 0.243 288 A C 1.118 178.712 177.584 0.015 0.000 1.076 288 A CA -0.318 51.726 52.037 0.012 0.000 0.773 288 A CB 0.076 19.081 19.000 0.009 0.000 1.010 288 A HN 0.670 nan 8.150 nan 0.000 0.493 289 L N 2.232 123.463 121.223 0.014 0.000 2.012 289 L HA -0.160 4.183 4.340 0.005 0.000 0.210 289 L C 2.859 179.740 176.870 0.019 0.000 1.073 289 L CA 2.979 57.829 54.840 0.017 0.000 0.748 289 L CB -0.839 41.227 42.059 0.012 0.000 0.891 289 L HN 0.927 nan 8.230 nan 0.000 0.431 290 T N -3.405 111.156 114.554 0.012 0.000 3.085 290 T HA -0.086 4.267 4.350 0.005 0.000 0.263 290 T C 0.886 175.594 174.700 0.014 0.000 1.127 290 T CA -0.192 61.913 62.100 0.009 0.000 1.103 290 T CB -0.528 68.341 68.868 0.001 0.000 0.921 290 T HN 0.342 nan 8.240 nan 0.000 0.510 291 E N 1.757 121.968 120.200 0.018 0.000 2.493 291 E HA 0.152 4.505 4.350 0.005 0.000 0.255 291 E C -0.547 176.074 176.600 0.034 0.000 0.999 291 E CA -0.353 56.060 56.400 0.022 0.000 0.934 291 E CB 0.468 30.180 29.700 0.021 0.000 0.940 291 E HN 0.134 nan 8.360 nan 0.000 0.473 292 V N 6.221 126.155 119.914 0.034 0.000 2.715 292 V HA 0.084 4.207 4.120 0.005 0.000 0.299 292 V C 0.472 176.603 176.094 0.061 0.000 1.054 292 V CA -0.010 62.321 62.300 0.052 0.000 1.077 292 V CB 1.028 32.875 31.823 0.041 0.000 0.972 292 V HN 0.588 nan 8.190 nan 0.000 0.484 293 I N 5.389 126.015 120.570 0.093 0.000 2.466 293 I HA 0.356 4.528 4.170 0.005 0.000 0.279 293 I C -2.571 173.596 176.117 0.084 0.000 1.033 293 I CA -1.939 59.406 61.300 0.076 0.000 1.123 293 I CB 1.642 39.683 38.000 0.069 0.000 1.237 293 I HN 0.427 nan 8.210 nan 0.000 0.460 294 P HA 0.207 nan 4.420 nan 0.000 0.271 294 P C -0.647 176.663 177.300 0.016 0.000 1.220 294 P CA -0.350 62.782 63.100 0.053 0.000 0.768 294 P CB 0.573 32.294 31.700 0.036 0.000 0.848 295 L N 2.291 123.508 121.223 -0.011 0.000 2.395 295 L HA 0.375 4.718 4.340 0.005 0.000 0.269 295 L C 1.449 178.285 176.870 -0.058 0.000 1.133 295 L CA -0.017 54.779 54.840 -0.074 0.000 0.812 295 L CB -0.674 41.280 42.059 -0.175 0.000 1.125 295 L HN 0.389 nan 8.230 nan 0.000 0.452 296 T N -2.085 112.432 114.554 -0.063 0.000 2.753 296 T HA 0.178 4.531 4.350 0.005 0.000 0.309 296 T C 0.931 175.598 174.700 -0.056 0.000 1.043 296 T CA -0.192 61.879 62.100 -0.049 0.000 0.964 296 T CB 0.709 69.550 68.868 -0.044 0.000 1.206 296 T HN 0.603 nan 8.240 nan 0.000 0.528 297 E N 0.232 120.405 120.200 -0.045 0.000 2.076 297 E HA -0.028 4.325 4.350 0.005 0.000 0.190 297 E C 2.084 178.652 176.600 -0.053 0.000 0.979 297 E CA 1.173 57.547 56.400 -0.044 0.000 0.807 297 E CB -0.431 29.249 29.700 -0.033 0.000 0.761 297 E HN 0.747 nan 8.360 nan 0.000 0.454 298 E N 0.226 120.394 120.200 -0.052 0.000 2.077 298 E HA -0.102 4.250 4.350 0.005 0.000 0.193 298 E C 1.899 178.454 176.600 -0.074 0.000 0.989 298 E CA 1.327 57.693 56.400 -0.056 0.000 0.800 298 E CB -0.417 29.254 29.700 -0.049 0.000 0.746 298 E HN 0.344 nan 8.360 nan 0.000 0.452 299 A N 1.327 124.095 122.820 -0.086 0.000 1.851 299 A HA -0.260 4.062 4.320 0.005 0.000 0.216 299 A C 2.116 179.616 177.584 -0.141 0.000 1.195 299 A CA 1.609 53.575 52.037 -0.119 0.000 0.622 299 A CB -0.578 18.341 19.000 -0.135 0.000 0.831 299 A HN 0.097 nan 8.150 nan 0.000 0.444 300 E N -0.582 119.539 120.200 -0.132 0.000 2.114 300 E HA -0.226 4.127 4.350 0.005 0.000 0.199 300 E C 1.969 178.507 176.600 -0.103 0.000 1.008 300 E CA 1.656 57.978 56.400 -0.129 0.000 0.810 300 E CB -0.442 29.203 29.700 -0.091 0.000 0.739 300 E HN 0.551 nan 8.360 nan 0.000 0.456 301 L N 1.198 122.372 121.223 -0.083 0.000 2.109 301 L HA -0.085 4.258 4.340 0.005 0.000 0.207 301 L C 2.247 179.070 176.870 -0.079 0.000 1.086 301 L CA 1.988 56.786 54.840 -0.070 0.000 0.760 301 L CB -0.438 41.588 42.059 -0.056 0.000 0.910 301 L HN 0.068 nan 8.230 nan 0.000 0.437 302 E N -0.347 119.799 120.200 -0.090 0.000 2.077 302 E HA -0.254 4.099 4.350 0.005 0.000 0.193 302 E C 2.255 178.789 176.600 -0.109 0.000 0.989 302 E CA 1.538 57.882 56.400 -0.094 0.000 0.800 302 E CB -0.277 29.365 29.700 -0.097 0.000 0.746 302 E HN 0.633 nan 8.360 nan 0.000 0.452 303 L N 0.380 121.523 121.223 -0.134 0.000 2.017 303 L HA -0.171 4.171 4.340 0.005 0.000 0.208 303 L C 2.594 179.399 176.870 -0.109 0.000 1.073 303 L CA 1.352 56.104 54.840 -0.147 0.000 0.745 303 L CB -0.447 41.486 42.059 -0.211 0.000 0.894 303 L HN 0.276 nan 8.230 nan 0.000 0.432 304 A N -0.254 122.511 122.820 -0.093 0.000 1.892 304 A HA -0.304 4.019 4.320 0.005 0.000 0.218 304 A C 2.048 179.588 177.584 -0.073 0.000 1.188 304 A CA 2.192 54.187 52.037 -0.069 0.000 0.631 304 A CB -0.656 18.310 19.000 -0.058 0.000 0.822 304 A HN 0.573 nan 8.150 nan 0.000 0.447 305 E N -0.363 119.790 120.200 -0.079 0.000 2.031 305 E HA -0.183 4.170 4.350 0.005 0.000 0.193 305 E C 1.927 178.462 176.600 -0.108 0.000 0.994 305 E CA 1.147 57.497 56.400 -0.083 0.000 0.800 305 E CB -0.264 29.390 29.700 -0.077 0.000 0.752 305 E HN 0.590 nan 8.360 nan 0.000 0.447 306 N N 0.855 119.485 118.700 -0.118 0.000 2.104 306 N HA -0.193 4.550 4.740 0.005 0.000 0.190 306 N C 1.780 177.193 175.510 -0.162 0.000 1.024 306 N CA 0.886 53.848 53.050 -0.147 0.000 0.853 306 N CB -0.327 38.081 38.487 -0.133 0.000 1.008 306 N HN 0.120 nan 8.380 nan 0.000 0.424 307 R N 1.010 121.439 120.500 -0.119 0.000 2.096 307 R HA -0.062 4.281 4.340 0.005 0.000 0.235 307 R C 1.657 177.889 176.300 -0.114 0.000 1.127 307 R CA 0.993 57.034 56.100 -0.099 0.000 0.968 307 R CB 0.156 30.421 30.300 -0.059 0.000 0.861 307 R HN 0.149 nan 8.270 nan 0.000 0.440 308 E N 0.524 120.659 120.200 -0.109 0.000 2.072 308 E HA -0.157 4.196 4.350 0.005 0.000 0.191 308 E C 2.001 178.511 176.600 -0.149 0.000 0.985 308 E CA 1.044 57.383 56.400 -0.101 0.000 0.801 308 E CB -0.110 29.544 29.700 -0.076 0.000 0.750 308 E HN 0.414 nan 8.360 nan 0.000 0.452 309 I N 0.894 121.339 120.570 -0.208 0.000 2.286 309 I HA -0.265 3.908 4.170 0.005 0.000 0.248 309 I C 2.166 177.939 176.117 -0.574 0.000 1.115 309 I CA 0.908 62.012 61.300 -0.326 0.000 1.392 309 I CB -0.217 37.577 38.000 -0.343 0.000 1.065 309 I HN 0.034 nan 8.210 nan 0.000 0.418 310 L N 0.269 121.178 121.223 -0.523 0.000 2.552 310 L HA -0.052 4.290 4.340 0.005 0.000 0.227 310 L C 2.035 178.754 176.870 -0.252 0.000 1.146 310 L CA 0.495 55.003 54.840 -0.555 0.000 0.858 310 L CB -0.557 41.293 42.059 -0.348 0.000 0.969 310 L HN 0.159 nan 8.230 nan 0.000 0.451 311 K N 0.599 120.897 120.400 -0.172 0.000 2.519 311 K HA -0.039 4.284 4.320 0.005 0.000 0.196 311 K C 0.005 176.595 176.600 -0.017 0.000 1.041 311 K CA 0.789 57.035 56.287 -0.068 0.000 0.954 311 K CB 0.131 32.602 32.500 -0.048 0.000 0.774 311 K HN 0.411 nan 8.250 nan 0.000 0.480 312 E N -1.065 119.129 120.200 -0.010 0.000 2.407 312 E HA 0.231 4.583 4.350 0.005 0.000 0.279 312 E C -2.811 173.902 176.600 0.188 0.000 1.012 312 E CA -2.152 54.298 56.400 0.084 0.000 0.800 312 E CB 2.148 31.909 29.700 0.102 0.000 1.276 312 E HN -0.218 nan 8.360 nan 0.000 0.452 313 P HA -0.059 nan 4.420 nan 0.000 0.266 313 P C -0.726 176.670 177.300 0.159 0.000 1.193 313 P CA -0.140 63.062 63.100 0.169 0.000 0.770 313 P CB 0.432 32.198 31.700 0.110 0.000 0.836 314 V N 4.097 123.988 119.914 -0.038 0.000 2.740 314 V HA -0.009 4.114 4.120 0.005 0.000 0.303 314 V C 0.267 176.345 176.094 -0.027 0.000 1.054 314 V CA 0.092 62.260 62.300 -0.220 0.000 1.106 314 V CB -0.310 31.143 31.823 -0.616 0.000 0.957 314 V HN 0.494 nan 8.190 nan 0.000 0.486 315 H N 4.769 123.815 119.070 -0.040 0.000 2.707 315 H HA 0.467 5.026 4.556 0.005 0.000 0.359 315 H C 1.262 176.559 175.328 -0.051 0.000 1.113 315 H CA 0.108 56.137 56.048 -0.031 0.000 1.422 315 H CB 0.964 30.737 29.762 0.018 0.000 1.443 315 H HN 1.048 nan 8.280 nan 0.000 0.591 316 G N 1.259 110.094 108.800 0.058 0.000 2.259 316 G HA2 -0.315 3.648 3.960 0.005 0.000 0.217 316 G HA3 -0.315 3.648 3.960 0.005 0.000 0.217 316 G C 0.308 175.149 174.900 -0.098 0.000 1.001 316 G CA 0.001 45.153 45.100 0.087 0.000 0.627 316 G HN 0.752 nan 8.290 nan 0.000 0.501 317 V N -0.467 119.302 119.914 -0.242 0.000 2.446 317 V HA 0.685 4.808 4.120 0.005 0.000 0.276 317 V C -0.108 175.736 176.094 -0.417 0.000 1.030 317 V CA -0.853 61.331 62.300 -0.193 0.000 1.033 317 V CB -0.082 31.685 31.823 -0.094 0.000 0.993 317 V HN 0.353 nan 8.190 nan 0.000 0.477 318 Y N 3.594 123.943 120.300 0.083 0.000 2.499 318 Y HA 0.437 4.990 4.550 0.005 0.000 0.347 318 Y C -0.231 175.739 175.900 0.118 0.000 0.987 318 Y CA -1.211 56.957 58.100 0.114 0.000 1.044 318 Y CB 1.927 40.433 38.460 0.076 0.000 1.245 318 Y HN 0.748 nan 8.280 nan 0.000 0.461 319 Y N 3.454 123.879 120.300 0.208 0.000 2.637 319 Y HA 0.105 4.657 4.550 0.004 0.000 0.350 319 Y C -0.034 175.903 175.900 0.062 0.000 1.069 319 Y CA -0.338 57.813 58.100 0.084 0.000 1.397 319 Y CB 0.144 38.707 38.460 0.171 0.000 1.163 319 Y HN 0.545 nan 8.280 nan 0.000 0.527 320 D N 8.716 128.792 120.400 -0.540 0.000 2.316 320 D HA 0.170 4.812 4.640 0.005 0.000 0.245 320 D C -2.121 173.602 176.300 -0.962 0.000 1.171 320 D CA -2.427 51.252 54.000 -0.535 0.000 0.856 320 D CB 1.933 42.571 40.800 -0.269 0.000 1.090 320 D HN 0.380 nan 8.370 nan 0.000 0.476 321 P HA -0.042 nan 4.420 nan 0.000 0.233 321 P C 1.000 178.149 177.300 -0.253 0.000 1.167 321 P CA 0.570 63.330 63.100 -0.567 0.000 0.770 321 P CB 0.255 31.848 31.700 -0.177 0.000 0.837 322 S N -2.359 113.205 115.700 -0.227 0.000 2.593 322 S HA 0.109 4.582 4.470 0.005 0.000 0.217 322 S C 0.863 175.384 174.600 -0.132 0.000 0.966 322 S CA 0.161 58.281 58.200 -0.134 0.000 0.914 322 S CB -0.480 62.658 63.200 -0.105 0.000 0.776 322 S HN -0.152 nan 8.310 nan 0.000 0.523 323 K N 1.646 121.937 120.400 -0.183 0.000 2.238 323 K HA 0.486 4.808 4.320 0.005 0.000 0.239 323 K C -1.084 175.431 176.600 -0.142 0.000 0.987 323 K CA -0.817 55.380 56.287 -0.150 0.000 0.857 323 K CB 0.566 32.972 32.500 -0.157 0.000 1.154 323 K HN 0.116 nan 8.250 nan 0.000 0.439 324 D N 1.107 121.428 120.400 -0.132 0.000 2.382 324 D HA 0.102 4.745 4.640 0.005 0.000 0.245 324 D C -0.336 175.839 176.300 -0.207 0.000 1.120 324 D CA -0.308 53.606 54.000 -0.143 0.000 0.890 324 D CB 0.642 41.362 40.800 -0.133 0.000 1.201 324 D HN 0.038 nan 8.370 nan 0.000 0.433 325 L N 3.489 124.577 121.223 -0.225 0.000 2.255 325 L HA 0.355 4.698 4.340 0.005 0.000 0.289 325 L C -0.466 176.167 176.870 -0.395 0.000 1.046 325 L CA -0.202 54.434 54.840 -0.338 0.000 0.816 325 L CB 0.314 42.170 42.059 -0.337 0.000 1.197 325 L HN 0.263 nan 8.230 nan 0.000 0.427 326 I N 3.814 124.048 120.570 -0.559 0.000 2.437 326 I HA 0.670 4.843 4.170 0.005 0.000 0.298 326 I C 0.079 175.796 176.117 -0.667 0.000 0.984 326 I CA -0.611 60.308 61.300 -0.635 0.000 1.214 326 I CB 1.743 39.230 38.000 -0.855 0.000 1.365 326 I HN 0.667 nan 8.210 nan 0.000 0.469 327 A N 5.504 127.987 122.820 -0.562 0.000 2.411 327 A HA 0.549 4.872 4.320 0.005 0.000 0.285 327 A C -0.719 176.665 177.584 -0.334 0.000 1.129 327 A CA -0.601 51.098 52.037 -0.562 0.000 0.736 327 A CB 0.720 19.041 19.000 -1.131 0.000 1.186 327 A HN 0.732 nan 8.150 nan 0.000 0.445 328 E N 2.029 122.185 120.200 -0.073 0.000 2.204 328 E HA 0.635 4.988 4.350 0.005 0.000 0.276 328 E C -0.840 175.802 176.600 0.071 0.000 0.974 328 E CA -0.474 55.951 56.400 0.042 0.000 0.815 328 E CB 2.093 31.881 29.700 0.148 0.000 1.119 328 E HN 0.638 nan 8.360 nan 0.000 0.393 329 I N 1.561 122.193 120.570 0.104 0.000 2.740 329 I HA 0.290 4.463 4.170 0.005 0.000 0.303 329 I C -0.700 175.545 176.117 0.214 0.000 1.044 329 I CA -1.027 60.379 61.300 0.176 0.000 1.064 329 I CB 1.989 40.090 38.000 0.170 0.000 1.249 329 I HN 0.341 nan 8.210 nan 0.000 0.433 330 Q N 3.039 123.004 119.800 0.276 0.000 2.372 330 Q HA 0.406 4.748 4.340 0.005 0.000 0.273 330 Q C -0.957 175.228 176.000 0.309 0.000 1.078 330 Q CA -0.820 55.127 55.803 0.240 0.000 0.806 330 Q CB 2.752 31.579 28.738 0.148 0.000 1.332 330 Q HN 0.344 nan 8.270 nan 0.000 0.435 331 K N 1.838 122.312 120.400 0.124 0.000 2.227 331 K HA 0.181 4.504 4.320 0.005 0.000 0.280 331 K C -0.021 176.411 176.600 -0.280 0.000 1.041 331 K CA -0.117 55.961 56.287 -0.348 0.000 0.905 331 K CB 0.734 32.948 32.500 -0.476 0.000 1.068 331 K HN 0.590 nan 8.250 nan 0.000 0.470 332 Q N 2.111 121.696 119.800 -0.359 0.000 2.287 332 Q HA 0.214 4.556 4.340 0.005 0.000 0.201 332 Q C 0.658 176.511 176.000 -0.244 0.000 0.946 332 Q CA 0.941 56.621 55.803 -0.206 0.000 0.868 332 Q CB 0.736 29.400 28.738 -0.123 0.000 0.967 332 Q HN 0.956 nan 8.270 nan 0.000 0.516 333 G N -0.109 108.479 108.800 -0.354 0.000 2.353 333 G HA2 -0.036 3.926 3.960 0.005 0.000 0.424 333 G HA3 -0.036 3.926 3.960 0.005 0.000 0.424 333 G C -1.102 173.671 174.900 -0.212 0.000 1.320 333 G CA -0.330 44.607 45.100 -0.272 0.000 0.995 333 G HN 0.011 nan 8.290 nan 0.000 0.580 334 Q N -1.815 117.901 119.800 -0.141 0.000 2.426 334 Q HA -0.223 4.120 4.340 0.005 0.000 0.254 334 Q C 1.594 177.553 176.000 -0.069 0.000 1.017 334 Q CA 2.891 58.642 55.803 -0.086 0.000 1.083 334 Q CB -2.021 26.676 28.738 -0.069 0.000 1.552 334 Q HN 2.998 nan 8.270 nan 0.000 0.532 335 G N -0.599 108.141 108.800 -0.100 0.000 2.142 335 G HA2 -0.280 3.682 3.960 0.005 0.000 0.225 335 G HA3 -0.280 3.682 3.960 0.005 0.000 0.225 335 G C -0.200 174.719 174.900 0.031 0.000 1.015 335 G CA 0.368 45.479 45.100 0.018 0.000 0.716 335 G HN 0.368 nan 8.290 nan 0.000 0.508 336 Q N -1.265 118.421 119.800 -0.191 0.000 2.337 336 Q HA 0.691 5.034 4.340 0.005 0.000 0.266 336 Q C -0.716 175.139 176.000 -0.242 0.000 1.023 336 Q CA -0.785 54.974 55.803 -0.073 0.000 0.829 336 Q CB 1.532 30.235 28.738 -0.058 0.000 1.306 336 Q HN 0.379 nan 8.270 nan 0.000 0.449 337 W N 0.351 121.739 121.300 0.146 0.000 2.962 337 W HA 0.605 5.268 4.660 0.005 0.000 0.341 337 W C -0.605 175.988 176.519 0.124 0.000 1.155 337 W CA -0.688 56.752 57.345 0.159 0.000 1.165 337 W CB 1.684 31.285 29.460 0.235 0.000 1.435 337 W HN 0.489 nan 8.180 nan 0.000 0.546 338 T N -0.550 114.210 114.554 0.343 0.000 2.881 338 T HA 0.734 5.087 4.350 0.005 0.000 0.290 338 T C -1.248 173.519 174.700 0.111 0.000 1.000 338 T CA -0.730 61.435 62.100 0.108 0.000 0.978 338 T CB 1.051 69.925 68.868 0.010 0.000 0.997 338 T HN 0.479 nan 8.240 nan 0.000 0.443 339 Y N 0.611 120.900 120.300 -0.019 0.000 2.602 339 Y HA 0.866 5.418 4.550 0.004 0.000 0.342 339 Y C -1.108 174.723 175.900 -0.116 0.000 1.029 339 Y CA -1.455 56.605 58.100 -0.067 0.000 1.080 339 Y CB 1.759 40.189 38.460 -0.049 0.000 1.284 339 Y HN 0.593 nan 8.280 nan 0.000 0.485 340 Q N 2.145 122.065 119.800 0.200 0.000 2.263 340 Q HA 0.517 4.860 4.340 0.005 0.000 0.262 340 Q C -1.627 174.511 176.000 0.230 0.000 0.984 340 Q CA -0.418 55.484 55.803 0.166 0.000 0.813 340 Q CB 2.855 31.629 28.738 0.060 0.000 1.299 340 Q HN 0.736 nan 8.270 nan 0.000 0.428 341 I N 4.039 124.727 120.570 0.196 0.000 2.321 341 I HA 0.552 4.725 4.170 0.005 0.000 0.291 341 I C -0.723 175.437 176.117 0.071 0.000 0.998 341 I CA -0.839 60.465 61.300 0.008 0.000 1.227 341 I CB 0.315 38.290 38.000 -0.041 0.000 1.368 341 I HN 0.679 nan 8.210 nan 0.000 0.466 342 Y N 3.228 123.437 120.300 -0.152 0.000 2.744 342 Y HA 0.487 5.040 4.550 0.004 0.000 0.330 342 Y C -0.176 175.625 175.900 -0.164 0.000 1.263 342 Y CA -0.882 57.139 58.100 -0.131 0.000 1.065 342 Y CB 1.086 39.507 38.460 -0.065 0.000 1.306 342 Y HN 0.397 nan 8.280 nan 0.000 0.459 343 Q N -0.304 119.487 119.800 -0.014 0.000 2.404 343 Q HA 0.241 4.584 4.340 0.005 0.000 0.262 343 Q C -0.680 175.361 176.000 0.069 0.000 0.846 343 Q CA 0.092 55.830 55.803 -0.108 0.000 0.978 343 Q CB 1.751 30.425 28.738 -0.107 0.000 1.156 343 Q HN 0.704 nan 8.270 nan 0.000 0.548 344 E N 1.484 121.818 120.200 0.223 0.000 2.256 344 E HA 0.307 4.660 4.350 0.005 0.000 0.268 344 E C -2.696 173.936 176.600 0.054 0.000 0.877 344 E CA -2.590 53.888 56.400 0.129 0.000 0.757 344 E CB 2.018 31.735 29.700 0.028 0.000 1.183 344 E HN -0.196 nan 8.360 nan 0.000 0.418 345 P HA -0.105 nan 4.420 nan 0.000 0.263 345 P C -0.414 176.557 177.300 -0.548 0.000 1.168 345 P CA 1.036 63.732 63.100 -0.675 0.000 0.759 345 P CB 0.008 31.202 31.700 -0.844 0.000 0.782 346 F N -0.886 118.871 119.950 -0.320 0.000 2.558 346 F HA -0.300 4.230 4.527 0.004 0.000 0.554 346 F C 0.808 176.482 175.800 -0.210 0.000 0.517 346 F CA 0.675 58.529 58.000 -0.243 0.000 1.084 346 F CB -1.123 37.742 39.000 -0.226 0.000 1.821 346 F HN 0.336 nan 8.300 nan 0.000 0.262 347 K N 2.353 122.752 120.400 -0.002 0.000 2.265 347 K HA 0.236 4.559 4.320 0.005 0.000 0.242 347 K C -0.554 176.079 176.600 0.054 0.000 1.137 347 K CA -0.361 55.929 56.287 0.005 0.000 1.082 347 K CB 0.143 32.652 32.500 0.015 0.000 1.731 347 K HN 0.070 nan 8.250 nan 0.000 0.392 348 N N 2.095 120.827 118.700 0.053 0.000 2.497 348 N HA 0.073 4.816 4.740 0.005 0.000 0.271 348 N C 0.904 176.485 175.510 0.118 0.000 1.142 348 N CA -0.097 53.028 53.050 0.125 0.000 0.965 348 N CB 0.906 39.469 38.487 0.127 0.000 1.077 348 N HN 0.330 nan 8.380 nan 0.000 0.462 349 L N 0.941 122.248 121.223 0.141 0.000 2.446 349 L HA 0.145 4.488 4.340 0.005 0.000 0.219 349 L C 0.686 177.723 176.870 0.279 0.000 1.116 349 L CA 0.549 55.499 54.840 0.184 0.000 0.844 349 L CB -0.004 42.112 42.059 0.096 0.000 0.970 349 L HN 0.567 nan 8.230 nan 0.000 0.457 350 K N -0.406 120.135 120.400 0.236 0.000 2.653 350 K HA 0.265 4.587 4.320 0.005 0.000 0.274 350 K C -1.354 175.358 176.600 0.187 0.000 0.974 350 K CA -0.482 55.949 56.287 0.240 0.000 0.868 350 K CB 1.471 34.180 32.500 0.348 0.000 1.408 350 K HN -0.106 nan 8.250 nan 0.000 0.397 351 T N -0.161 114.452 114.554 0.099 0.000 2.909 351 T HA 0.868 5.220 4.350 0.005 0.000 0.299 351 T C -0.100 174.434 174.700 -0.277 0.000 1.073 351 T CA -0.409 61.657 62.100 -0.056 0.000 0.999 351 T CB 1.868 70.744 68.868 0.013 0.000 1.098 351 T HN 0.759 nan 8.240 nan 0.000 0.477 352 G N 0.521 108.808 108.800 -0.855 0.000 2.827 352 G HA2 0.716 4.678 3.960 0.005 0.000 0.296 352 G HA3 0.716 4.678 3.960 0.005 0.000 0.296 352 G C -1.907 172.525 174.900 -0.780 0.000 1.362 352 G CA -1.004 43.505 45.100 -0.985 0.000 0.809 352 G HN 0.765 nan 8.290 nan 0.000 0.522 353 K N -1.402 118.769 120.400 -0.382 0.000 2.502 353 K HA 0.684 5.007 4.320 0.005 0.000 0.257 353 K C -2.310 174.407 176.600 0.195 0.000 0.938 353 K CA -0.818 55.438 56.287 -0.052 0.000 0.819 353 K CB 2.144 34.635 32.500 -0.016 0.000 1.333 353 K HN 0.591 nan 8.250 nan 0.000 0.434 354 Y N 1.013 121.423 120.300 0.182 0.000 2.401 354 Y HA 0.694 5.246 4.550 0.004 0.000 0.330 354 Y C -1.858 174.206 175.900 0.274 0.000 1.071 354 Y CA -0.555 57.676 58.100 0.217 0.000 1.049 354 Y CB 2.008 40.605 38.460 0.228 0.000 1.239 354 Y HN 0.612 nan 8.280 nan 0.000 0.437 355 A N 7.439 129.954 122.820 -0.508 0.000 2.414 355 A HA 0.659 4.982 4.320 0.005 0.000 0.286 355 A C -0.601 176.740 177.584 -0.405 0.000 1.073 355 A CA -0.665 51.227 52.037 -0.242 0.000 0.727 355 A CB 0.832 19.771 19.000 -0.102 0.000 1.215 355 A HN 1.055 nan 8.150 nan 0.000 0.430 363 N N -1.122 117.545 118.700 -0.056 0.000 2.455 363 N HA 0.549 5.292 4.740 0.005 0.000 0.278 363 N C -0.088 175.456 175.510 0.055 0.000 1.291 363 N CA -0.811 52.227 53.050 -0.019 0.000 0.780 363 N CB 0.838 39.280 38.487 -0.075 0.000 1.520 363 N HN 0.443 nan 8.380 nan 0.000 0.486 364 D N -0.042 120.444 120.400 0.142 0.000 2.127 364 D HA -0.167 4.476 4.640 0.005 0.000 0.190 364 D C 1.672 178.133 176.300 0.267 0.000 1.000 364 D CA 1.443 55.642 54.000 0.332 0.000 0.839 364 D CB -0.363 40.626 40.800 0.314 0.000 0.955 364 D HN 0.335 nan 8.370 nan 0.000 0.446 365 V N 0.785 120.801 119.914 0.169 0.000 2.219 365 V HA -0.320 3.802 4.120 0.005 0.000 0.248 365 V C 2.457 178.582 176.094 0.052 0.000 1.053 365 V CA 2.247 64.661 62.300 0.191 0.000 1.009 365 V CB -0.572 31.392 31.823 0.235 0.000 0.636 365 V HN 0.221 nan 8.190 nan 0.000 0.445 366 K N -0.316 119.921 120.400 -0.272 0.000 2.049 366 K HA -0.342 3.981 4.320 0.005 0.000 0.219 366 K C 2.223 178.669 176.600 -0.255 0.000 1.056 366 K CA 2.574 58.397 56.287 -0.775 0.000 0.946 366 K CB -0.359 31.447 32.500 -1.157 0.000 0.723 366 K HN 0.563 nan 8.250 nan 0.000 0.453 367 Q N 0.339 120.076 119.800 -0.105 0.000 2.077 367 Q HA -0.202 4.141 4.340 0.005 0.000 0.206 367 Q C 2.301 178.096 176.000 -0.341 0.000 0.989 367 Q CA 1.905 57.699 55.803 -0.016 0.000 0.853 367 Q CB -0.251 28.673 28.738 0.310 0.000 0.907 367 Q HN 0.431 nan 8.270 nan 0.000 0.418 368 L N 0.725 121.720 121.223 -0.379 0.000 2.012 368 L HA -0.236 4.107 4.340 0.005 0.000 0.210 368 L C 2.735 179.521 176.870 -0.141 0.000 1.073 368 L CA 2.041 56.586 54.840 -0.493 0.000 0.748 368 L CB -0.801 41.161 42.059 -0.162 0.000 0.891 368 L HN 0.517 nan 8.230 nan 0.000 0.431 369 T N -3.247 111.385 114.554 0.130 0.000 2.652 369 T HA -0.258 4.094 4.350 0.005 0.000 0.267 369 T C 1.549 176.296 174.700 0.079 0.000 1.039 369 T CA 1.527 63.825 62.100 0.331 0.000 1.153 369 T CB -0.579 68.542 68.868 0.422 0.000 0.863 369 T HN 0.436 nan 8.240 nan 0.000 0.428 370 E N 1.641 121.787 120.200 -0.091 0.000 2.171 370 E HA -0.073 4.280 4.350 0.005 0.000 0.197 370 E C 2.587 178.882 176.600 -0.508 0.000 0.997 370 E CA 1.083 57.350 56.400 -0.222 0.000 0.810 370 E CB -0.400 29.224 29.700 -0.127 0.000 0.738 370 E HN 0.746 nan 8.360 nan 0.000 0.467 371 A N 0.893 123.260 122.820 -0.755 0.000 1.872 371 A HA -0.105 4.218 4.320 0.005 0.000 0.214 371 A C 2.529 179.910 177.584 -0.337 0.000 1.187 371 A CA 0.955 52.483 52.037 -0.847 0.000 0.614 371 A CB -0.639 17.833 19.000 -0.879 0.000 0.826 371 A HN 0.102 nan 8.150 nan 0.000 0.442 372 V N 0.389 120.224 119.914 -0.131 0.000 2.252 372 V HA -0.388 3.735 4.120 0.005 0.000 0.249 372 V C 2.700 178.850 176.094 0.094 0.000 1.056 372 V CA 2.465 64.801 62.300 0.061 0.000 1.022 372 V CB -1.141 30.670 31.823 -0.019 0.000 0.641 372 V HN 0.650 nan 8.190 nan 0.000 0.445 373 Q N -0.217 119.590 119.800 0.012 0.000 2.061 373 Q HA -0.277 4.065 4.340 0.005 0.000 0.204 373 Q C 2.441 178.415 176.000 -0.044 0.000 0.984 373 Q CA 1.957 57.775 55.803 0.024 0.000 0.846 373 Q CB -0.355 28.228 28.738 -0.259 0.000 0.902 373 Q HN 0.601 nan 8.270 nan 0.000 0.421 374 K N 1.236 121.487 120.400 -0.248 0.000 2.009 374 K HA -0.188 4.135 4.320 0.005 0.000 0.210 374 K C 1.974 178.407 176.600 -0.278 0.000 1.049 374 K CA 1.489 57.587 56.287 -0.315 0.000 0.929 374 K CB -0.215 32.105 32.500 -0.300 0.000 0.714 374 K HN 0.193 nan 8.250 nan 0.000 0.440 375 I N 1.078 121.481 120.570 -0.278 0.000 2.454 375 I HA -0.231 3.941 4.170 0.005 0.000 0.254 375 I C 2.100 178.115 176.117 -0.169 0.000 1.156 375 I CA 1.231 62.309 61.300 -0.370 0.000 1.433 375 I CB -0.380 37.328 38.000 -0.487 0.000 1.082 375 I HN 0.271 nan 8.210 nan 0.000 0.432 376 T N -0.131 114.437 114.554 0.022 0.000 2.732 376 T HA -0.130 4.223 4.350 0.005 0.000 0.261 376 T C 1.966 176.529 174.700 -0.227 0.000 1.040 376 T CA 1.910 63.966 62.100 -0.073 0.000 1.145 376 T CB -0.386 68.391 68.868 -0.152 0.000 0.866 376 T HN 0.310 nan 8.240 nan 0.000 0.427 377 T N 2.471 116.970 114.554 -0.092 0.000 2.653 377 T HA -0.165 4.187 4.350 0.005 0.000 0.268 377 T C 1.926 176.594 174.700 -0.053 0.000 1.035 377 T CA 1.487 63.620 62.100 0.054 0.000 1.154 377 T CB -0.385 68.573 68.868 0.149 0.000 0.862 377 T HN 0.538 nan 8.240 nan 0.000 0.441 378 E N 0.837 120.913 120.200 -0.207 0.000 2.038 378 E HA -0.116 4.237 4.350 0.005 0.000 0.195 378 E C 2.668 179.164 176.600 -0.173 0.000 1.000 378 E CA 1.355 57.571 56.400 -0.307 0.000 0.803 378 E CB -0.269 29.062 29.700 -0.615 0.000 0.750 378 E HN 0.329 nan 8.360 nan 0.000 0.448 379 S N 0.920 116.569 115.700 -0.085 0.000 2.365 379 S HA -0.199 4.274 4.470 0.005 0.000 0.225 379 S C 2.031 176.593 174.600 -0.062 0.000 1.039 379 S CA 1.010 59.296 58.200 0.142 0.000 1.033 379 S CB -0.279 62.943 63.200 0.036 0.000 0.887 379 S HN 0.197 nan 8.310 nan 0.000 0.447 380 I N 0.762 121.160 120.570 -0.287 0.000 2.076 380 I HA -0.194 3.978 4.170 0.005 0.000 0.237 380 I C 2.258 178.118 176.117 -0.429 0.000 1.059 380 I CA 1.144 62.158 61.300 -0.477 0.000 1.317 380 I CB -0.609 36.999 38.000 -0.653 0.000 1.037 380 I HN 0.146 nan 8.210 nan 0.000 0.398 381 V N 1.333 121.046 119.914 -0.335 0.000 2.250 381 V HA -0.337 3.786 4.120 0.005 0.000 0.250 381 V C 2.244 178.218 176.094 -0.200 0.000 1.060 381 V CA 2.288 64.447 62.300 -0.237 0.000 1.030 381 V CB -0.501 31.341 31.823 0.033 0.000 0.643 381 V HN 0.344 nan 8.190 nan 0.000 0.445 382 I N -1.874 118.484 120.570 -0.353 0.000 2.233 382 I HA -0.182 3.991 4.170 0.005 0.000 0.243 382 I C 1.830 177.487 176.117 -0.766 0.000 1.093 382 I CA 1.541 62.411 61.300 -0.716 0.000 1.380 382 I CB -0.229 36.855 38.000 -1.527 0.000 1.067 382 I HN 0.405 nan 8.210 nan 0.000 0.413 383 W N 0.292 121.320 121.300 -0.452 0.000 2.684 383 W HA 0.402 5.064 4.660 0.004 0.000 0.381 383 W C 1.254 177.203 176.519 -0.950 0.000 0.975 383 W CA 0.243 57.131 57.345 -0.761 0.000 1.789 383 W CB -0.243 28.657 29.460 -0.932 0.000 1.161 383 W HN 0.273 nan 8.180 nan 0.000 0.564 384 G N 2.600 110.828 108.800 -0.953 0.000 2.296 384 G HA2 -0.336 3.627 3.960 0.005 0.000 0.282 384 G HA3 -0.336 3.627 3.960 0.005 0.000 0.282 384 G C 0.144 174.971 174.900 -0.121 0.000 1.014 384 G CA 1.255 45.983 45.100 -0.621 0.000 0.812 384 G HN 0.269 nan 8.290 nan 0.000 0.508 385 K N -0.297 120.010 120.400 -0.155 0.000 2.508 385 K HA 0.613 4.936 4.320 0.005 0.000 0.260 385 K C 0.219 176.719 176.600 -0.166 0.000 0.949 385 K CA -0.110 56.150 56.287 -0.045 0.000 0.834 385 K CB 1.406 33.928 32.500 0.037 0.000 1.365 385 K HN 0.271 nan 8.250 nan 0.000 0.437 386 T N 0.540 115.017 114.554 -0.129 0.000 2.909 386 T HA 0.543 4.896 4.350 0.005 0.000 0.286 386 T C -2.480 172.174 174.700 -0.076 0.000 1.002 386 T CA -1.603 60.407 62.100 -0.150 0.000 1.074 386 T CB 1.277 70.071 68.868 -0.123 0.000 0.984 386 T HN 0.282 nan 8.240 nan 0.000 0.495 387 P HA 0.388 nan 4.420 nan 0.000 0.278 387 P C -0.812 176.482 177.300 -0.009 0.000 1.266 387 P CA -0.871 62.133 63.100 -0.160 0.000 0.807 387 P CB 0.485 31.939 31.700 -0.409 0.000 1.094 388 K N 1.834 122.169 120.400 -0.109 0.000 2.347 388 K HA 0.323 4.646 4.320 0.005 0.000 0.262 388 K C -0.995 175.601 176.600 -0.008 0.000 1.052 388 K CA -0.669 55.609 56.287 -0.014 0.000 0.946 388 K CB -0.729 31.713 32.500 -0.097 0.000 1.220 388 K HN 0.248 nan 8.250 nan 0.000 0.450 389 F N 2.080 121.961 119.950 -0.114 0.000 2.450 389 F HA 0.230 4.760 4.527 0.004 0.000 0.339 389 F C 1.089 176.791 175.800 -0.163 0.000 1.146 389 F CA 0.185 58.109 58.000 -0.125 0.000 1.267 389 F CB 0.574 39.513 39.000 -0.102 0.000 1.178 389 F HN 0.131 nan 8.300 nan 0.000 0.585 390 K N 3.606 124.022 120.400 0.027 0.000 2.450 390 K HA 0.524 4.847 4.320 0.005 0.000 0.257 390 K C -1.272 175.303 176.600 -0.040 0.000 0.953 390 K CA -0.454 55.809 56.287 -0.040 0.000 0.844 390 K CB 1.444 33.943 32.500 -0.001 0.000 1.103 390 K HN 0.447 nan 8.250 nan 0.000 0.429 391 L N 4.516 125.651 121.223 -0.148 0.000 2.317 391 L HA 0.468 4.810 4.340 0.005 0.000 0.281 391 L C -2.033 174.838 176.870 0.002 0.000 1.024 391 L CA -2.100 52.653 54.840 -0.144 0.000 0.810 391 L CB 1.713 43.503 42.059 -0.448 0.000 1.240 391 L HN 0.404 nan 8.230 nan 0.000 0.427 392 P HA 0.342 nan 4.420 nan 0.000 0.214 392 P C -0.661 176.722 177.300 0.139 0.000 1.849 392 P CA 0.147 63.322 63.100 0.124 0.000 1.022 392 P CB 0.803 32.614 31.700 0.187 0.000 1.912 393 I N -0.584 120.055 120.570 0.114 0.000 3.099 393 I HA 0.259 4.432 4.170 0.005 0.000 0.308 393 I C -1.472 174.656 176.117 0.018 0.000 1.405 393 I CA -1.054 60.307 61.300 0.103 0.000 0.953 393 I CB 2.820 40.901 38.000 0.136 0.000 1.324 393 I HN -0.117 nan 8.210 nan 0.000 0.495 394 Q N 2.999 122.781 119.800 -0.030 0.000 2.243 394 Q HA 0.226 4.569 4.340 0.005 0.000 0.252 394 Q C 0.405 176.168 176.000 -0.394 0.000 0.909 394 Q CA -0.313 55.400 55.803 -0.149 0.000 0.922 394 Q CB 2.186 30.901 28.738 -0.037 0.000 1.215 394 Q HN 0.491 nan 8.270 nan 0.000 0.427 395 K N 2.310 122.251 120.400 -0.765 0.000 2.032 395 K HA -0.311 4.011 4.320 0.005 0.000 0.218 395 K C 1.147 177.502 176.600 -0.409 0.000 1.054 395 K CA 2.342 57.994 56.287 -1.059 0.000 0.941 395 K CB 0.174 32.251 32.500 -0.706 0.000 0.720 395 K HN 0.554 nan 8.250 nan 0.000 0.449 396 E N -0.367 119.754 120.200 -0.131 0.000 2.086 396 E HA -0.192 4.160 4.350 0.005 0.000 0.200 396 E C 2.019 178.641 176.600 0.038 0.000 1.012 396 E CA 2.216 58.658 56.400 0.071 0.000 0.812 396 E CB -0.430 29.357 29.700 0.143 0.000 0.743 396 E HN 0.427 nan 8.360 nan 0.000 0.453 397 T N 0.187 114.773 114.554 0.054 0.000 2.777 397 T HA -0.173 4.180 4.350 0.005 0.000 0.266 397 T C 1.324 176.136 174.700 0.186 0.000 1.040 397 T CA 1.121 63.328 62.100 0.178 0.000 1.141 397 T CB -0.414 68.588 68.868 0.223 0.000 0.868 397 T HN 0.393 nan 8.240 nan 0.000 0.444 398 W N 2.326 123.540 121.300 -0.144 0.000 2.354 398 W HA -0.142 4.521 4.660 0.004 0.000 0.315 398 W C 1.859 178.276 176.519 -0.169 0.000 1.206 398 W CA 1.198 58.441 57.345 -0.170 0.000 1.290 398 W CB -0.154 29.076 29.460 -0.383 0.000 1.152 398 W HN 0.198 nan 8.180 nan 0.000 0.489 399 E N -0.077 119.942 120.200 -0.303 0.000 2.171 399 E HA -0.191 4.162 4.350 0.005 0.000 0.197 399 E C 1.958 178.215 176.600 -0.573 0.000 0.997 399 E CA 2.103 58.091 56.400 -0.686 0.000 0.810 399 E CB -0.853 27.824 29.700 -1.705 0.000 0.738 399 E HN 0.290 nan 8.360 nan 0.000 0.467 400 T N -0.874 113.456 114.554 -0.373 0.000 2.851 400 T HA -0.092 4.261 4.350 0.005 0.000 0.262 400 T C 1.325 175.570 174.700 -0.757 0.000 1.043 400 T CA 1.135 62.937 62.100 -0.496 0.000 1.140 400 T CB -0.168 68.367 68.868 -0.556 0.000 0.872 400 T HN 0.332 nan 8.240 nan 0.000 0.446 401 W N 0.160 121.339 121.300 -0.201 0.000 2.871 401 W HA 0.256 4.918 4.660 0.004 0.000 0.267 401 W C 2.072 178.326 176.519 -0.442 0.000 1.180 401 W CA -1.094 56.090 57.345 -0.269 0.000 1.463 401 W CB -0.289 29.116 29.460 -0.092 0.000 0.966 401 W HN 0.251 nan 8.180 nan 0.000 0.605 402 W N 2.237 123.174 121.300 -0.605 0.000 2.290 402 W HA -0.323 4.340 4.660 0.004 0.000 0.318 402 W C 1.624 177.902 176.519 -0.403 0.000 1.248 402 W CA 2.763 59.638 57.345 -0.783 0.000 1.263 402 W CB -2.047 26.414 29.460 -1.665 0.000 1.147 402 W HN -0.012 nan 8.180 nan 0.000 0.494 403 T N -0.911 112.728 114.554 -1.525 0.000 2.946 403 T HA -0.228 4.125 4.350 0.005 0.000 0.271 403 T C 1.449 175.836 174.700 -0.522 0.000 1.104 403 T CA 1.746 63.084 62.100 -1.269 0.000 1.114 403 T CB -0.411 67.709 68.868 -1.248 0.000 0.867 403 T HN 0.151 nan 8.240 nan 0.000 0.513 404 E N 0.900 120.813 120.200 -0.478 0.000 2.107 404 E HA -0.007 4.345 4.350 0.005 0.000 0.191 404 E C 1.265 177.627 176.600 -0.396 0.000 0.982 404 E CA 1.098 57.225 56.400 -0.455 0.000 0.809 404 E CB -0.200 29.083 29.700 -0.695 0.000 0.756 404 E HN 0.855 nan 8.360 nan 0.000 0.459 405 Y N -1.912 118.426 120.300 0.062 0.000 2.467 405 Y HA 0.138 4.690 4.550 0.004 0.000 0.250 405 Y C 1.056 177.051 175.900 0.158 0.000 1.155 405 Y CA -0.869 57.289 58.100 0.097 0.000 1.249 405 Y CB 0.348 38.865 38.460 0.095 0.000 1.146 405 Y HN -0.007 nan 8.280 nan 0.000 0.524 406 W N 3.271 124.591 121.300 0.034 0.000 2.190 406 W HA 0.099 4.761 4.660 0.004 0.000 0.330 406 W C 0.119 176.643 176.519 0.008 0.000 1.299 406 W CA 0.603 57.988 57.345 0.066 0.000 1.215 406 W CB 1.000 30.457 29.460 -0.006 0.000 1.147 406 W HN 0.265 nan 8.180 nan 0.000 0.563 407 Q N 2.998 122.609 119.800 -0.315 0.000 2.123 407 Q HA 0.144 4.486 4.340 0.005 0.000 0.244 407 Q C 0.601 176.241 176.000 -0.600 0.000 0.769 407 Q CA -0.183 55.419 55.803 -0.334 0.000 0.938 407 Q CB 1.075 29.624 28.738 -0.315 0.000 1.170 407 Q HN 0.448 nan 8.270 nan 0.000 0.469 408 A N 1.265 123.514 122.820 -0.952 0.000 2.448 408 A HA 0.131 4.454 4.320 0.005 0.000 0.239 408 A C 1.239 178.466 177.584 -0.595 0.000 1.080 408 A CA 0.799 52.206 52.037 -1.050 0.000 0.779 408 A CB 0.216 18.105 19.000 -1.853 0.000 1.026 408 A HN 0.304 nan 8.150 nan 0.000 0.499 409 T N -1.896 112.231 114.554 -0.711 0.000 3.081 409 T HA 0.162 4.514 4.350 0.005 0.000 0.250 409 T C 0.444 175.165 174.700 0.034 0.000 1.100 409 T CA 0.143 62.112 62.100 -0.218 0.000 1.038 409 T CB -0.290 68.509 68.868 -0.115 0.000 0.962 409 T HN 0.683 nan 8.240 nan 0.000 0.516 410 W N 0.306 121.885 121.300 0.464 0.000 2.703 410 W HA 0.765 5.428 4.660 0.004 0.000 0.359 410 W C -1.021 175.829 176.519 0.553 0.000 1.168 410 W CA -1.810 55.808 57.345 0.455 0.000 1.177 410 W CB 0.757 30.493 29.460 0.460 0.000 1.434 410 W HN -0.135 nan 8.180 nan 0.000 0.618 411 I N 2.977 124.002 120.570 0.759 0.000 2.497 411 I HA 0.176 4.349 4.170 0.005 0.000 0.284 411 I C -2.002 174.193 176.117 0.129 0.000 1.060 411 I CA -2.128 59.392 61.300 0.367 0.000 1.071 411 I CB 2.081 40.068 38.000 -0.021 0.000 1.216 411 I HN -0.069 nan 8.210 nan 0.000 0.442 412 P HA 0.206 nan 4.420 nan 0.000 0.274 412 P C -0.519 176.558 177.300 -0.372 0.000 1.260 412 P CA -0.226 62.856 63.100 -0.030 0.000 0.793 412 P CB 1.168 32.895 31.700 0.046 0.000 1.048 413 E N -0.649 119.413 120.200 -0.229 0.000 2.280 413 E HA 0.462 4.815 4.350 0.005 0.000 0.261 413 E C -0.952 175.516 176.600 -0.220 0.000 1.088 413 E CA -0.213 55.960 56.400 -0.378 0.000 0.915 413 E CB 0.619 30.209 29.700 -0.182 0.000 1.141 413 E HN 0.459 nan 8.360 nan 0.000 0.433 414 W N 0.226 121.370 121.300 -0.260 0.000 3.298 414 W HA 0.338 5.001 4.660 0.006 0.000 0.302 414 W C -1.567 174.589 176.519 -0.606 0.000 1.255 414 W CA -0.930 56.159 57.345 -0.427 0.000 1.196 414 W CB -0.291 28.789 29.460 -0.632 0.000 1.364 414 W HN 0.516 nan 8.180 nan 0.000 0.566 415 E N 0.663 120.635 120.200 -0.379 0.000 2.410 415 E HA 0.831 5.184 4.350 0.005 0.000 0.269 415 E C -1.750 174.368 176.600 -0.803 0.000 0.937 415 E CA -1.185 54.903 56.400 -0.520 0.000 0.793 415 E CB 2.599 32.194 29.700 -0.174 0.000 1.314 415 E HN 0.259 nan 8.360 nan 0.000 0.447 416 F N 0.773 120.685 119.950 -0.064 0.000 2.444 416 F HA 0.500 5.031 4.527 0.005 0.000 0.342 416 F C 0.130 175.908 175.800 -0.037 0.000 1.121 416 F CA -0.889 57.050 58.000 -0.101 0.000 0.997 416 F CB 1.929 40.855 39.000 -0.123 0.000 1.130 416 F HN 0.463 nan 8.300 nan 0.000 0.454 417 V N -0.364 119.620 119.914 0.116 0.000 3.181 417 V HA 0.635 4.757 4.120 0.005 0.000 0.314 417 V C -0.866 175.278 176.094 0.084 0.000 1.173 417 V CA -0.999 61.353 62.300 0.086 0.000 1.052 417 V CB 2.296 34.153 31.823 0.058 0.000 1.123 417 V HN 0.684 nan 8.190 nan 0.000 0.454 418 N N 0.978 119.718 118.700 0.068 0.000 2.776 418 N HA 0.298 5.040 4.740 0.005 0.000 0.245 418 N C -0.340 175.198 175.510 0.047 0.000 1.121 418 N CA -0.207 52.876 53.050 0.056 0.000 0.852 418 N CB 1.218 39.732 38.487 0.046 0.000 1.142 418 N HN 0.824 nan 8.380 nan 0.000 0.514 419 T N 2.680 117.265 114.554 0.052 0.000 2.891 419 T HA 0.048 4.400 4.350 0.005 0.000 0.296 419 T C -2.113 172.591 174.700 0.007 0.000 1.025 419 T CA 0.101 62.227 62.100 0.043 0.000 1.149 419 T CB 0.183 69.084 68.868 0.056 0.000 1.007 419 T HN 0.190 nan 8.240 nan 0.000 0.528 420 P HA 0.277 nan 4.420 nan 0.000 0.286 420 P C -1.956 175.261 177.300 -0.138 0.000 1.269 420 P CA -1.616 61.444 63.100 -0.066 0.000 0.787 420 P CB 0.803 32.466 31.700 -0.061 0.000 0.920 421 P HA -0.141 nan 4.420 nan 0.000 0.218 421 P C 1.146 178.237 177.300 -0.349 0.000 1.146 421 P CA 1.198 64.179 63.100 -0.197 0.000 0.813 421 P CB 0.005 31.610 31.700 -0.158 0.000 0.778 422 L N -1.575 119.348 121.223 -0.501 0.000 2.109 422 L HA -0.087 4.256 4.340 0.005 0.000 0.207 422 L C 2.417 178.540 176.870 -1.245 0.000 1.086 422 L CA 0.938 55.170 54.840 -1.014 0.000 0.760 422 L CB -0.906 40.451 42.059 -1.170 0.000 0.910 422 L HN -0.098 nan 8.230 nan 0.000 0.437 423 V N 0.309 119.832 119.914 -0.651 0.000 2.358 423 V HA -0.283 3.840 4.120 0.005 0.000 0.246 423 V C 2.671 178.671 176.094 -0.155 0.000 1.047 423 V CA 1.898 64.001 62.300 -0.329 0.000 1.035 423 V CB -0.297 31.538 31.823 0.020 0.000 0.658 423 V HN 0.446 nan 8.190 nan 0.000 0.452 424 K N -0.247 120.076 120.400 -0.129 0.000 2.063 424 K HA -0.211 4.112 4.320 0.005 0.000 0.208 424 K C 2.247 178.788 176.600 -0.098 0.000 1.048 424 K CA 2.248 58.514 56.287 -0.034 0.000 0.928 424 K CB -0.410 32.048 32.500 -0.071 0.000 0.713 424 K HN 0.566 nan 8.250 nan 0.000 0.442 425 L N 0.258 121.313 121.223 -0.280 0.000 2.042 425 L HA -0.160 4.183 4.340 0.005 0.000 0.210 425 L C 1.594 178.361 176.870 -0.173 0.000 1.076 425 L CA 1.206 55.876 54.840 -0.283 0.000 0.749 425 L CB -0.275 41.490 42.059 -0.489 0.000 0.893 425 L HN 0.340 nan 8.230 nan 0.000 0.432 426 W N -0.604 120.414 121.300 -0.471 0.000 3.204 426 W HA 0.089 4.753 4.660 0.006 0.000 0.249 426 W C -0.141 175.929 176.519 -0.747 0.000 1.322 426 W CA -0.427 56.441 57.345 -0.795 0.000 1.593 426 W CB -1.078 27.359 29.460 -1.705 0.000 1.122 426 W HN 0.092 nan 8.180 nan 0.000 0.710 427 Y N 0.017 120.331 120.300 0.024 0.000 2.570 427 Y HA 0.418 4.971 4.550 0.004 0.000 0.345 427 Y C 0.784 176.711 175.900 0.046 0.000 1.014 427 Y CA -1.637 56.506 58.100 0.072 0.000 1.063 427 Y CB 0.829 39.335 38.460 0.077 0.000 1.272 427 Y HN -0.088 nan 8.280 nan 0.000 0.477 428 Q N 0.000 119.948 119.800 0.247 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 428 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 428 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481