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 3f9i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDLTGKTSL ITGASSGIGS AIARLLHKLG SKVIISGSNE EKLKSLGNAL DATA SEQUENCE KDNYTIEVCN LANKEECSNL ISKTSNLDIL VCNAGITXXX XXXXXXXXDF DATA SEQUENCE DKVIDINLKA NFILNREAIK KMIQKRYGRI INISSIVGIX GNPGQANYCA DATA SEQUENCE SKAGLIGMTK SLSYEVATRG ITVNAVAPGF IKSDMTDKLN EKQREAIVQK DATA SEQUENCE IPLGTYGIPE DVAYAVAFLA SNNASYITGQ TLHVNGGMLM V 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 1.450 122.043 120.570 0.039 0.000 2.926 2 I HA 0.318 4.498 4.170 0.016 0.000 0.295 2 I C -1.090 175.047 176.117 0.033 0.000 1.463 2 I CA -0.525 60.801 61.300 0.044 0.000 0.892 2 I CB 0.683 38.724 38.000 0.069 0.000 1.874 2 I HN 0.173 nan 8.210 nan 0.000 0.620 3 D N 4.045 124.458 120.400 0.020 0.000 2.359 3 D HA 0.334 4.984 4.640 0.016 0.000 0.230 3 D C 0.225 176.530 176.300 0.008 0.000 1.118 3 D CA -0.131 53.875 54.000 0.009 0.000 0.844 3 D CB 1.288 42.087 40.800 -0.001 0.000 1.059 3 D HN 0.358 nan 8.370 nan 0.000 0.493 4 L N 3.233 124.461 121.223 0.009 0.000 2.928 4 L HA 0.206 4.556 4.340 0.016 0.000 0.246 4 L C 0.536 177.404 176.870 -0.004 0.000 1.239 4 L CA -0.331 54.517 54.840 0.014 0.000 1.035 4 L CB 0.096 42.173 42.059 0.031 0.000 1.360 4 L HN 0.248 nan 8.230 nan 0.000 0.529 5 T N 1.027 115.571 114.554 -0.017 0.000 2.867 5 T HA 0.235 4.594 4.350 0.016 0.000 0.297 5 T C 1.262 175.947 174.700 -0.025 0.000 0.989 5 T CA 1.044 63.128 62.100 -0.025 0.000 1.159 5 T CB 0.853 69.704 68.868 -0.028 0.000 0.928 5 T HN 0.674 nan 8.240 nan 0.000 0.538 6 G N 2.856 111.644 108.800 -0.020 0.000 2.143 6 G HA2 -0.216 3.753 3.960 0.016 0.000 0.248 6 G HA3 -0.216 3.753 3.960 0.016 0.000 0.248 6 G C 0.070 174.964 174.900 -0.011 0.000 0.991 6 G CA -0.053 45.035 45.100 -0.019 0.000 0.689 6 G HN 0.637 nan 8.290 nan 0.000 0.522 7 K N -0.069 120.333 120.400 0.003 0.000 2.166 7 K HA 0.674 5.004 4.320 0.016 0.000 0.245 7 K C -0.528 176.094 176.600 0.036 0.000 0.967 7 K CA -0.496 55.807 56.287 0.027 0.000 0.863 7 K CB 1.701 34.229 32.500 0.047 0.000 1.107 7 K HN 0.076 nan 8.250 nan 0.000 0.436 8 T N 0.837 115.420 114.554 0.048 0.000 2.824 8 T HA 0.349 4.708 4.350 0.016 0.000 0.282 8 T C -0.753 173.978 174.700 0.053 0.000 0.993 8 T CA -0.630 61.499 62.100 0.048 0.000 0.967 8 T CB 1.357 70.249 68.868 0.039 0.000 0.960 8 T HN 0.406 nan 8.240 nan 0.000 0.441 9 S N 2.470 118.203 115.700 0.055 0.000 2.513 9 S HA 0.662 5.142 4.470 0.016 0.000 0.299 9 S C -0.987 173.640 174.600 0.045 0.000 1.087 9 S CA -0.746 57.483 58.200 0.048 0.000 1.012 9 S CB 1.458 64.690 63.200 0.054 0.000 1.044 9 S HN 0.639 nan 8.310 nan 0.000 0.485 10 L N 3.391 124.632 121.223 0.031 0.000 2.313 10 L HA 0.678 5.028 4.340 0.016 0.000 0.283 10 L C -1.821 175.061 176.870 0.020 0.000 1.013 10 L CA -0.749 54.107 54.840 0.026 0.000 0.816 10 L CB 0.762 42.830 42.059 0.015 0.000 1.236 10 L HN 0.605 nan 8.230 nan 0.000 0.419 11 I N 3.946 124.529 120.570 0.022 0.000 2.411 11 I HA 0.311 4.490 4.170 0.016 0.000 0.284 11 I C 0.396 176.518 176.117 0.009 0.000 1.012 11 I CA -0.196 61.113 61.300 0.014 0.000 1.119 11 I CB 2.003 40.012 38.000 0.015 0.000 1.261 11 I HN 0.593 nan 8.210 nan 0.000 0.448 12 T N 1.677 116.233 114.554 0.004 0.000 2.882 12 T HA 0.523 4.883 4.350 0.016 0.000 0.287 12 T C 1.142 175.842 174.700 -0.001 0.000 1.014 12 T CA 0.021 62.123 62.100 0.002 0.000 1.049 12 T CB 1.323 70.191 68.868 0.000 0.000 1.001 12 T HN 1.177 nan 8.240 nan 0.000 0.525 13 G N 0.383 109.182 108.800 -0.002 0.000 2.225 13 G HA2 -0.128 3.842 3.960 0.016 0.000 0.267 13 G HA3 -0.128 3.842 3.960 0.016 0.000 0.267 13 G C 0.970 175.863 174.900 -0.012 0.000 1.024 13 G CA 0.212 45.308 45.100 -0.006 0.000 0.784 13 G HN 1.543 nan 8.290 nan 0.000 0.507 14 A N 0.019 122.833 122.820 -0.009 0.000 2.178 14 A HA 0.251 4.580 4.320 0.016 0.000 0.218 14 A C 2.510 180.077 177.584 -0.027 0.000 1.157 14 A CA 2.398 54.425 52.037 -0.016 0.000 0.689 14 A CB -0.367 18.626 19.000 -0.010 0.000 0.787 14 A HN 1.777 nan 8.150 nan 0.000 0.465 15 S N -0.148 115.538 115.700 -0.024 0.000 2.524 15 S HA 0.075 4.554 4.470 0.016 0.000 0.216 15 S C 1.114 175.696 174.600 -0.032 0.000 0.987 15 S CA 0.510 58.693 58.200 -0.030 0.000 0.909 15 S CB -0.704 62.482 63.200 -0.023 0.000 0.781 15 S HN 0.700 nan 8.310 nan 0.000 0.521 16 S N 0.621 116.303 115.700 -0.030 0.000 2.596 16 S HA 0.536 5.016 4.470 0.016 0.000 0.260 16 S C 1.572 176.147 174.600 -0.042 0.000 1.336 16 S CA -0.182 57.998 58.200 -0.034 0.000 0.993 16 S CB 0.161 63.342 63.200 -0.033 0.000 0.923 16 S HN 0.363 nan 8.310 nan 0.000 0.567 17 G N 0.438 109.209 108.800 -0.048 0.000 2.459 17 G HA2 -0.164 3.806 3.960 0.016 0.000 0.217 17 G HA3 -0.164 3.806 3.960 0.016 0.000 0.217 17 G C 1.199 176.065 174.900 -0.057 0.000 1.183 17 G CA 1.075 46.142 45.100 -0.054 0.000 0.776 17 G HN 0.686 nan 8.290 nan 0.000 0.552 18 I N 1.245 121.782 120.570 -0.055 0.000 2.202 18 I HA -0.030 4.150 4.170 0.016 0.000 0.242 18 I C 3.123 179.212 176.117 -0.046 0.000 1.091 18 I CA 1.137 62.403 61.300 -0.055 0.000 1.368 18 I CB -0.522 37.448 38.000 -0.050 0.000 1.058 18 I HN 0.230 nan 8.210 nan 0.000 0.410 19 G N 0.395 109.172 108.800 -0.038 0.000 2.476 19 G HA2 -0.310 3.660 3.960 0.016 0.000 0.218 19 G HA3 -0.310 3.660 3.960 0.016 0.000 0.218 19 G C 1.777 176.657 174.900 -0.033 0.000 1.164 19 G CA 1.362 46.444 45.100 -0.029 0.000 0.768 19 G HN 0.514 nan 8.290 nan 0.000 0.560 20 S N 0.997 116.671 115.700 -0.043 0.000 2.395 20 S HA 0.297 4.777 4.470 0.016 0.000 0.225 20 S C 2.616 177.186 174.600 -0.051 0.000 1.027 20 S CA 1.194 59.363 58.200 -0.052 0.000 0.965 20 S CB -0.362 62.802 63.200 -0.060 0.000 0.812 20 S HN 0.590 nan 8.310 nan 0.000 0.482 21 A N 2.187 124.973 122.820 -0.056 0.000 1.908 21 A HA 0.030 4.360 4.320 0.016 0.000 0.218 21 A C 2.174 179.729 177.584 -0.047 0.000 1.181 21 A CA 1.516 53.514 52.037 -0.065 0.000 0.627 21 A CB -0.861 18.082 19.000 -0.095 0.000 0.818 21 A HN 0.563 nan 8.150 nan 0.000 0.445 22 I N -0.465 120.085 120.570 -0.035 0.000 2.252 22 I HA -0.232 3.948 4.170 0.016 0.000 0.245 22 I C 2.952 179.077 176.117 0.013 0.000 1.102 22 I CA 0.918 62.214 61.300 -0.007 0.000 1.385 22 I CB -0.324 37.674 38.000 -0.003 0.000 1.064 22 I HN 0.349 nan 8.210 nan 0.000 0.414 23 A N 1.049 123.869 122.820 0.000 0.000 1.902 23 A HA -0.200 4.130 4.320 0.016 0.000 0.217 23 A C 2.405 180.007 177.584 0.029 0.000 1.181 23 A CA 1.524 53.568 52.037 0.011 0.000 0.623 23 A CB -0.539 18.447 19.000 -0.023 0.000 0.818 23 A HN 0.320 nan 8.150 nan 0.000 0.443 24 R N -1.275 119.227 120.500 0.003 0.000 2.092 24 R HA -0.041 4.309 4.340 0.016 0.000 0.231 24 R C 2.107 178.465 176.300 0.097 0.000 1.119 24 R CA 1.262 57.376 56.100 0.024 0.000 0.970 24 R CB -0.504 29.790 30.300 -0.010 0.000 0.864 24 R HN 0.485 nan 8.270 nan 0.000 0.440 25 L N 1.096 122.362 121.223 0.072 0.000 2.027 25 L HA -0.095 4.255 4.340 0.016 0.000 0.206 25 L C 1.952 178.885 176.870 0.106 0.000 1.074 25 L CA 1.612 56.510 54.840 0.096 0.000 0.745 25 L CB -0.340 41.773 42.059 0.090 0.000 0.898 25 L HN 0.112 nan 8.230 nan 0.000 0.433 26 L N -1.008 120.274 121.223 0.098 0.000 2.056 26 L HA -0.236 4.114 4.340 0.016 0.000 0.207 26 L C 2.718 179.648 176.870 0.101 0.000 1.078 26 L CA 1.505 56.400 54.840 0.091 0.000 0.749 26 L CB -1.030 41.078 42.059 0.081 0.000 0.901 26 L HN 0.516 nan 8.230 nan 0.000 0.433 27 H N 1.352 120.443 119.070 0.036 0.000 2.319 27 H HA -0.250 4.316 4.556 0.016 0.000 0.299 27 H C 2.235 177.584 175.328 0.036 0.000 1.092 27 H CA 2.192 58.262 56.048 0.037 0.000 1.302 27 H CB 0.156 29.934 29.762 0.027 0.000 1.373 27 H HN 0.232 nan 8.280 nan 0.000 0.497 28 K N 0.615 121.088 120.400 0.123 0.000 2.152 28 K HA -0.076 4.254 4.320 0.016 0.000 0.206 28 K C 2.055 178.648 176.600 -0.011 0.000 1.048 28 K CA 1.141 57.464 56.287 0.060 0.000 0.933 28 K CB -0.092 32.474 32.500 0.109 0.000 0.721 28 K HN 0.322 nan 8.250 nan 0.000 0.447 29 L N -0.398 120.829 121.223 0.006 0.000 2.591 29 L HA 0.174 4.523 4.340 0.016 0.000 0.228 29 L C 0.916 177.771 176.870 -0.025 0.000 1.133 29 L CA 0.456 55.300 54.840 0.007 0.000 0.880 29 L CB 0.344 42.427 42.059 0.041 0.000 1.033 29 L HN 0.627 nan 8.230 nan 0.000 0.450 30 G N -0.431 108.320 108.800 -0.081 0.000 2.168 30 G HA2 -0.233 3.736 3.960 0.016 0.000 0.197 30 G HA3 -0.233 3.736 3.960 0.016 0.000 0.197 30 G C 0.202 175.061 174.900 -0.069 0.000 0.997 30 G CA 0.174 45.217 45.100 -0.094 0.000 0.658 30 G HN 0.289 nan 8.290 nan 0.000 0.513 31 S N 0.218 115.893 115.700 -0.041 0.000 2.525 31 S HA 0.725 5.205 4.470 0.016 0.000 0.290 31 S C 0.664 175.286 174.600 0.037 0.000 1.152 31 S CA 0.982 59.188 58.200 0.010 0.000 1.072 31 S CB 0.961 64.186 63.200 0.042 0.000 1.027 31 S HN 1.418 nan 8.310 nan 0.000 0.500 32 K N 1.684 122.116 120.400 0.054 0.000 2.355 32 K HA 0.525 4.854 4.320 0.016 0.000 0.270 32 K C 0.004 176.676 176.600 0.120 0.000 1.003 32 K CA 0.040 56.387 56.287 0.100 0.000 0.957 32 K CB -0.107 32.433 32.500 0.067 0.000 0.939 32 K HN 1.479 nan 8.250 nan 0.000 0.482 33 V N -0.464 119.551 119.914 0.168 0.000 2.443 33 V HA 0.593 4.723 4.120 0.016 0.000 0.293 33 V C -0.241 175.934 176.094 0.135 0.000 1.021 33 V CA -0.932 61.451 62.300 0.139 0.000 0.848 33 V CB 1.125 33.035 31.823 0.145 0.000 0.998 33 V HN 0.694 nan 8.190 nan 0.000 0.424 34 I N 6.822 127.446 120.570 0.090 0.000 2.329 34 I HA 0.307 4.487 4.170 0.016 0.000 0.295 34 I C 0.353 176.513 176.117 0.072 0.000 1.109 34 I CA -0.113 61.233 61.300 0.077 0.000 1.297 34 I CB 0.629 38.657 38.000 0.047 0.000 1.433 34 I HN 0.707 nan 8.210 nan 0.000 0.509 35 I N 3.430 124.056 120.570 0.094 0.000 2.297 35 I HA 0.501 4.681 4.170 0.016 0.000 0.291 35 I C 0.030 176.176 176.117 0.048 0.000 1.033 35 I CA 0.097 61.433 61.300 0.061 0.000 1.253 35 I CB 1.213 39.239 38.000 0.043 0.000 1.396 35 I HN 0.397 nan 8.210 nan 0.000 0.476 36 S N 4.286 120.003 115.700 0.028 0.000 2.566 36 S HA 1.016 5.496 4.470 0.016 0.000 0.298 36 S C -0.311 174.296 174.600 0.012 0.000 1.083 36 S CA 0.101 58.314 58.200 0.021 0.000 0.978 36 S CB 1.792 65.003 63.200 0.017 0.000 1.073 36 S HN 1.247 nan 8.310 nan 0.000 0.491 37 G N 1.016 109.823 108.800 0.010 0.000 2.320 37 G HA2 0.315 4.284 3.960 0.016 0.000 0.297 37 G HA3 0.315 4.284 3.960 0.016 0.000 0.297 37 G C 0.235 175.138 174.900 0.006 0.000 1.344 37 G CA 0.167 45.270 45.100 0.005 0.000 0.851 37 G HN 1.210 nan 8.290 nan 0.000 0.567 38 S N -0.658 115.044 115.700 0.004 0.000 2.412 38 S HA 0.144 4.624 4.470 0.016 0.000 0.223 38 S C 0.926 175.528 174.600 0.004 0.000 1.048 38 S CA 0.841 59.044 58.200 0.004 0.000 0.954 38 S CB -0.153 63.049 63.200 0.003 0.000 0.840 38 S HN 0.746 nan 8.310 nan 0.000 0.503 39 N N 2.704 121.405 118.700 0.001 0.000 2.427 39 N HA 0.066 4.816 4.740 0.016 0.000 0.269 39 N C 0.590 176.101 175.510 0.002 0.000 1.235 39 N CA 0.215 53.265 53.050 0.000 0.000 0.934 39 N CB 0.826 39.311 38.487 -0.004 0.000 1.121 39 N HN 0.636 nan 8.380 nan 0.000 0.480 40 E N 2.867 123.070 120.200 0.005 0.000 2.112 40 E HA -0.111 4.249 4.350 0.016 0.000 0.190 40 E C 0.576 177.181 176.600 0.008 0.000 0.979 40 E CA 0.731 57.137 56.400 0.010 0.000 0.814 40 E CB 0.295 30.003 29.700 0.013 0.000 0.762 40 E HN 0.560 nan 8.360 nan 0.000 0.460 41 E N 0.257 120.459 120.200 0.003 0.000 2.072 41 E HA -0.186 4.174 4.350 0.016 0.000 0.191 41 E C 2.276 178.871 176.600 -0.008 0.000 0.985 41 E CA 1.536 57.936 56.400 0.000 0.000 0.801 41 E CB -0.336 29.363 29.700 -0.002 0.000 0.750 41 E HN 0.301 nan 8.360 nan 0.000 0.452 42 K N 1.118 121.511 120.400 -0.011 0.000 2.097 42 K HA -0.096 4.234 4.320 0.016 0.000 0.206 42 K C 2.122 178.706 176.600 -0.028 0.000 1.049 42 K CA 1.276 57.551 56.287 -0.020 0.000 0.933 42 K CB -0.866 31.622 32.500 -0.019 0.000 0.717 42 K HN -0.008 nan 8.250 nan 0.000 0.442 43 L N 0.950 122.164 121.223 -0.016 0.000 2.179 43 L HA 0.030 4.380 4.340 0.016 0.000 0.208 43 L C 2.229 179.087 176.870 -0.019 0.000 1.096 43 L CA 1.570 56.400 54.840 -0.016 0.000 0.779 43 L CB -0.085 41.979 42.059 0.008 0.000 0.922 43 L HN 0.335 nan 8.230 nan 0.000 0.443 44 K N -1.011 119.388 120.400 -0.002 0.000 2.062 44 K HA -0.077 4.253 4.320 0.016 0.000 0.205 44 K C 2.238 178.817 176.600 -0.036 0.000 1.051 44 K CA 1.334 57.628 56.287 0.011 0.000 0.941 44 K CB -0.256 32.259 32.500 0.025 0.000 0.719 44 K HN 0.465 nan 8.250 nan 0.000 0.440 45 S N 2.033 117.707 115.700 -0.044 0.000 2.348 45 S HA -0.179 4.301 4.470 0.016 0.000 0.221 45 S C 2.140 176.674 174.600 -0.110 0.000 1.033 45 S CA 1.094 59.257 58.200 -0.061 0.000 1.010 45 S CB -0.511 62.661 63.200 -0.047 0.000 0.891 45 S HN 0.202 nan 8.310 nan 0.000 0.442 46 L N 2.816 123.965 121.223 -0.125 0.000 1.990 46 L HA 0.072 4.422 4.340 0.016 0.000 0.213 46 L C 2.581 179.251 176.870 -0.333 0.000 1.072 46 L CA 2.378 57.108 54.840 -0.184 0.000 0.755 46 L CB -1.617 40.352 42.059 -0.150 0.000 0.889 46 L HN 0.427 nan 8.230 nan 0.000 0.432 47 G N -0.644 107.912 108.800 -0.406 0.000 2.513 47 G HA2 -0.381 3.588 3.960 0.016 0.000 0.219 47 G HA3 -0.381 3.588 3.960 0.016 0.000 0.219 47 G C 1.479 175.996 174.900 -0.639 0.000 1.160 47 G CA 1.035 45.580 45.100 -0.925 0.000 0.767 47 G HN 0.510 nan 8.290 nan 0.000 0.571 48 N N 1.203 119.760 118.700 -0.237 0.000 2.104 48 N HA -0.091 4.658 4.740 0.016 0.000 0.190 48 N C 2.461 177.889 175.510 -0.137 0.000 1.024 48 N CA 1.410 54.395 53.050 -0.108 0.000 0.853 48 N CB -0.540 37.917 38.487 -0.051 0.000 1.008 48 N HN 0.353 nan 8.380 nan 0.000 0.424 49 A N 0.949 123.661 122.820 -0.179 0.000 1.898 49 A HA 0.007 4.337 4.320 0.016 0.000 0.216 49 A C 2.388 179.839 177.584 -0.222 0.000 1.181 49 A CA 0.720 52.662 52.037 -0.158 0.000 0.620 49 A CB -0.670 18.246 19.000 -0.140 0.000 0.819 49 A HN 0.203 nan 8.150 nan 0.000 0.442 50 L N -1.862 119.132 121.223 -0.382 0.000 2.131 50 L HA -0.242 4.108 4.340 0.016 0.000 0.210 50 L C 1.765 178.436 176.870 -0.332 0.000 1.092 50 L CA 1.940 56.451 54.840 -0.548 0.000 0.759 50 L CB -0.263 41.334 42.059 -0.770 0.000 0.903 50 L HN 0.499 nan 8.230 nan 0.000 0.435 51 K N -1.338 118.966 120.400 -0.161 0.000 7.487 51 K HA -0.243 4.086 4.320 0.016 0.000 0.481 51 K C 0.052 176.809 176.600 0.262 0.000 0.360 51 K CA 1.986 58.315 56.287 0.070 0.000 1.960 51 K CB -1.225 31.304 32.500 0.049 0.000 0.652 51 K HN 0.579 nan 8.250 nan 0.000 0.846 52 D N -0.588 119.988 120.400 0.293 0.000 2.636 52 D HA 0.321 4.971 4.640 0.016 0.000 0.275 52 D C -0.531 176.033 176.300 0.441 0.000 1.130 52 D CA -0.536 53.657 54.000 0.322 0.000 1.031 52 D CB 0.416 41.341 40.800 0.209 0.000 1.451 52 D HN 0.163 nan 8.370 nan 0.000 0.505 53 N N -0.993 117.865 118.700 0.264 0.000 2.721 53 N HA -0.209 4.541 4.740 0.016 0.000 0.249 53 N C -1.035 174.669 175.510 0.323 0.000 1.072 53 N CA 1.106 54.298 53.050 0.236 0.000 0.710 53 N CB -1.708 36.908 38.487 0.215 0.000 0.993 53 N HN 0.607 nan 8.380 nan 0.000 0.547 54 Y N -3.131 117.217 120.300 0.079 0.000 2.638 54 Y HA 0.804 5.364 4.550 0.016 0.000 0.339 54 Y C -0.310 175.605 175.900 0.025 0.000 1.084 54 Y CA -0.937 57.191 58.100 0.047 0.000 1.068 54 Y CB 1.267 39.733 38.460 0.011 0.000 1.294 54 Y HN -0.089 nan 8.280 nan 0.000 0.480 55 T N 2.830 117.418 114.554 0.057 0.000 2.952 55 T HA 0.502 4.861 4.350 0.016 0.000 0.305 55 T C -0.680 174.090 174.700 0.116 0.000 1.064 55 T CA -0.587 61.486 62.100 -0.046 0.000 1.008 55 T CB 1.359 70.207 68.868 -0.033 0.000 1.078 55 T HN 0.634 nan 8.240 nan 0.000 0.459 56 I N 2.340 122.975 120.570 0.108 0.000 2.532 56 I HA 0.383 4.563 4.170 0.016 0.000 0.292 56 I C 0.283 176.432 176.117 0.054 0.000 1.014 56 I CA -0.415 60.956 61.300 0.119 0.000 1.340 56 I CB 0.745 38.822 38.000 0.129 0.000 1.422 56 I HN 0.441 nan 8.210 nan 0.000 0.528 57 E N 5.081 125.308 120.200 0.045 0.000 2.621 57 E HA 0.231 4.590 4.350 0.016 0.000 0.263 57 E C -1.110 175.503 176.600 0.022 0.000 1.033 57 E CA -0.384 56.032 56.400 0.026 0.000 0.778 57 E CB 1.802 31.515 29.700 0.022 0.000 1.426 57 E HN 0.212 nan 8.360 nan 0.000 0.394 58 V N 1.559 121.485 119.914 0.019 0.000 2.655 58 V HA 0.191 4.321 4.120 0.016 0.000 0.300 58 V C 0.598 176.698 176.094 0.010 0.000 1.044 58 V CA -0.060 62.249 62.300 0.014 0.000 1.095 58 V CB 1.012 32.843 31.823 0.013 0.000 0.952 58 V HN 0.788 nan 8.190 nan 0.000 0.485 59 C N 4.645 123.950 119.300 0.008 0.000 3.279 59 C HA 0.444 4.913 4.460 0.016 0.000 0.386 59 C C -0.954 174.039 174.990 0.005 0.000 1.081 59 C CA -0.997 58.024 59.018 0.006 0.000 1.192 59 C CB 1.458 29.202 27.740 0.006 0.000 1.552 59 C HN 1.014 nan 8.230 nan 0.000 0.559 60 N N 2.509 121.212 118.700 0.005 0.000 2.626 60 N HA 0.504 5.254 4.740 0.016 0.000 0.249 60 N C 0.971 176.484 175.510 0.004 0.000 1.021 60 N CA 0.202 53.254 53.050 0.004 0.000 0.886 60 N CB 1.337 39.827 38.487 0.004 0.000 1.149 60 N HN 1.017 nan 8.380 nan 0.000 0.517 61 L N 2.624 123.849 121.223 0.004 0.000 2.030 61 L HA -0.249 4.100 4.340 0.016 0.000 0.222 61 L C 2.578 179.452 176.870 0.006 0.000 1.082 61 L CA 2.895 57.738 54.840 0.005 0.000 0.785 61 L CB -2.159 39.903 42.059 0.005 0.000 0.895 61 L HN 0.743 nan 8.230 nan 0.000 0.439 62 A N -0.219 122.604 122.820 0.005 0.000 1.940 62 A HA -0.264 4.066 4.320 0.016 0.000 0.221 62 A C 1.623 179.211 177.584 0.007 0.000 1.190 62 A CA 1.636 53.676 52.037 0.005 0.000 0.647 62 A CB -0.966 18.036 19.000 0.003 0.000 0.821 62 A HN 0.903 nan 8.150 nan 0.000 0.457 63 N N 0.131 118.836 118.700 0.007 0.000 2.416 63 N HA 0.275 5.025 4.740 0.016 0.000 0.265 63 N C 0.993 176.510 175.510 0.010 0.000 1.195 63 N CA 0.864 53.919 53.050 0.008 0.000 0.943 63 N CB 1.057 39.548 38.487 0.006 0.000 1.115 63 N HN 0.378 nan 8.380 nan 0.000 0.481 64 K N 3.074 123.483 120.400 0.015 0.000 2.097 64 K HA -0.166 4.164 4.320 0.016 0.000 0.206 64 K C 1.970 178.579 176.600 0.014 0.000 1.049 64 K CA 2.129 58.428 56.287 0.020 0.000 0.933 64 K CB -1.525 30.992 32.500 0.028 0.000 0.717 64 K HN 0.781 nan 8.250 nan 0.000 0.442 65 E N 0.753 120.959 120.200 0.011 0.000 2.204 65 E HA -0.147 4.212 4.350 0.016 0.000 0.194 65 E C 1.889 178.491 176.600 0.003 0.000 0.989 65 E CA 1.404 57.808 56.400 0.006 0.000 0.824 65 E CB -0.348 29.356 29.700 0.006 0.000 0.756 65 E HN 0.862 nan 8.360 nan 0.000 0.477 66 E N -1.071 119.131 120.200 0.003 0.000 2.170 66 E HA -0.042 4.317 4.350 0.016 0.000 0.191 66 E C 2.113 178.712 176.600 -0.001 0.000 0.981 66 E CA 0.729 57.130 56.400 0.001 0.000 0.830 66 E CB -0.174 29.528 29.700 0.003 0.000 0.775 66 E HN 0.639 nan 8.360 nan 0.000 0.470 67 C N -0.241 119.059 119.300 -0.001 0.000 2.432 67 C HA -0.095 4.375 4.460 0.016 0.000 0.277 67 C C 2.950 177.930 174.990 -0.016 0.000 1.249 67 C CA 1.098 60.112 59.018 -0.006 0.000 1.725 67 C CB -0.878 26.860 27.740 -0.003 0.000 2.028 67 C HN 0.431 nan 8.230 nan 0.000 0.477 68 S N 0.892 116.584 115.700 -0.014 0.000 2.368 68 S HA -0.123 4.357 4.470 0.016 0.000 0.224 68 S C 2.066 176.655 174.600 -0.018 0.000 1.029 68 S CA 1.827 60.013 58.200 -0.023 0.000 0.988 68 S CB -0.759 62.431 63.200 -0.017 0.000 0.838 68 S HN 0.763 nan 8.310 nan 0.000 0.462 69 N N 1.487 120.180 118.700 -0.010 0.000 2.166 69 N HA -0.073 4.676 4.740 0.016 0.000 0.186 69 N C 1.830 177.335 175.510 -0.009 0.000 1.019 69 N CA 1.510 54.556 53.050 -0.008 0.000 0.856 69 N CB -0.985 37.499 38.487 -0.004 0.000 0.993 69 N HN 0.411 nan 8.380 nan 0.000 0.426 70 L N -0.255 120.963 121.223 -0.009 0.000 1.990 70 L HA -0.063 4.286 4.340 0.016 0.000 0.213 70 L C 2.141 179.005 176.870 -0.010 0.000 1.072 70 L CA 1.837 56.673 54.840 -0.007 0.000 0.755 70 L CB -0.381 41.675 42.059 -0.006 0.000 0.889 70 L HN 0.437 nan 8.230 nan 0.000 0.432 71 I N -0.773 119.787 120.570 -0.017 0.000 2.277 71 I HA -0.181 3.998 4.170 0.016 0.000 0.243 71 I C 2.656 178.763 176.117 -0.017 0.000 1.094 71 I CA 1.518 62.806 61.300 -0.020 0.000 1.393 71 I CB -0.753 37.227 38.000 -0.034 0.000 1.078 71 I HN 0.429 nan 8.210 nan 0.000 0.417 72 S N 1.092 116.781 115.700 -0.018 0.000 2.419 72 S HA -0.272 4.207 4.470 0.016 0.000 0.235 72 S C 1.878 176.473 174.600 -0.009 0.000 1.019 72 S CA 1.368 59.560 58.200 -0.014 0.000 0.982 72 S CB -0.773 62.419 63.200 -0.014 0.000 0.789 72 S HN 0.640 nan 8.310 nan 0.000 0.490 73 K N 2.169 122.564 120.400 -0.008 0.000 2.487 73 K HA 0.026 4.356 4.320 0.016 0.000 0.192 73 K C 0.433 177.031 176.600 -0.004 0.000 1.027 73 K CA 0.600 56.884 56.287 -0.006 0.000 1.054 73 K CB -0.227 32.270 32.500 -0.005 0.000 0.824 73 K HN 0.454 nan 8.250 nan 0.000 0.510 74 T N -2.638 111.915 114.554 -0.003 0.000 2.867 74 T HA 0.225 4.584 4.350 0.016 0.000 0.282 74 T C 0.615 175.315 174.700 0.001 0.000 1.000 74 T CA -0.774 61.326 62.100 0.000 0.000 1.042 74 T CB 1.915 70.785 68.868 0.004 0.000 0.973 74 T HN 0.042 nan 8.240 nan 0.000 0.465 75 S N 2.209 117.910 115.700 0.002 0.000 2.339 75 S HA 0.151 4.630 4.470 0.016 0.000 0.213 75 S C 0.607 175.211 174.600 0.007 0.000 1.033 75 S CA -0.067 58.134 58.200 0.002 0.000 0.950 75 S CB -0.305 62.895 63.200 0.000 0.000 0.893 75 S HN 0.842 nan 8.310 nan 0.000 0.492 76 N N 1.992 120.699 118.700 0.011 0.000 2.558 76 N HA 0.327 5.077 4.740 0.016 0.000 0.242 76 N C -1.635 173.890 175.510 0.026 0.000 0.979 76 N CA -0.243 52.818 53.050 0.019 0.000 0.931 76 N CB 1.699 40.196 38.487 0.017 0.000 1.122 76 N HN 0.203 nan 8.380 nan 0.000 0.508 77 L N 2.687 123.927 121.223 0.028 0.000 2.294 77 L HA 0.355 4.704 4.340 0.016 0.000 0.283 77 L C 0.546 177.444 176.870 0.047 0.000 1.015 77 L CA -0.100 54.758 54.840 0.030 0.000 0.831 77 L CB 0.940 43.006 42.059 0.013 0.000 1.217 77 L HN 0.383 nan 8.230 nan 0.000 0.420 78 D N 4.699 125.142 120.400 0.071 0.000 2.262 78 D HA 0.199 4.849 4.640 0.016 0.000 0.212 78 D C 0.134 176.465 176.300 0.052 0.000 0.964 78 D CA 1.147 55.221 54.000 0.124 0.000 0.875 78 D CB 0.988 41.910 40.800 0.202 0.000 0.996 78 D HN 0.351 nan 8.370 nan 0.000 0.497 79 I N 1.227 121.819 120.570 0.036 0.000 2.533 79 I HA 0.230 4.410 4.170 0.016 0.000 0.290 79 I C -1.276 174.843 176.117 0.002 0.000 1.056 79 I CA -0.887 60.418 61.300 0.008 0.000 1.057 79 I CB 2.947 40.965 38.000 0.030 0.000 1.240 79 I HN -0.213 nan 8.210 nan 0.000 0.423 80 L N 7.995 129.209 121.223 -0.016 0.000 2.333 80 L HA 0.666 5.016 4.340 0.016 0.000 0.280 80 L C -1.123 175.739 176.870 -0.012 0.000 1.004 80 L CA -0.425 54.407 54.840 -0.013 0.000 0.820 80 L CB 1.768 43.812 42.059 -0.026 0.000 1.247 80 L HN 0.326 nan 8.230 nan 0.000 0.416 81 V N 4.580 124.492 119.914 -0.003 0.000 2.350 81 V HA 0.302 4.431 4.120 0.016 0.000 0.285 81 V C -0.461 175.630 176.094 -0.004 0.000 1.014 81 V CA -0.560 61.738 62.300 -0.003 0.000 0.831 81 V CB 1.194 33.020 31.823 0.005 0.000 1.000 81 V HN 0.856 nan 8.190 nan 0.000 0.433 82 C N 5.126 124.421 119.300 -0.008 0.000 2.256 82 C HA 0.373 4.843 4.460 0.016 0.000 0.333 82 C C 0.960 175.946 174.990 -0.006 0.000 1.183 82 C CA -0.925 58.089 59.018 -0.006 0.000 1.692 82 C CB -1.247 26.489 27.740 -0.005 0.000 2.274 82 C HN 0.871 nan 8.230 nan 0.000 0.509 83 N N 1.189 119.886 118.700 -0.006 0.000 2.503 83 N HA 0.482 5.231 4.740 0.016 0.000 0.267 83 N C 0.178 175.686 175.510 -0.003 0.000 1.214 83 N CA -0.087 52.958 53.050 -0.008 0.000 0.959 83 N CB 0.569 39.049 38.487 -0.011 0.000 1.142 83 N HN 0.829 nan 8.380 nan 0.000 0.455 84 A N 0.501 123.319 122.820 -0.003 0.000 2.477 84 A HA 0.352 4.682 4.320 0.016 0.000 0.246 84 A C 0.977 178.572 177.584 0.018 0.000 1.078 84 A CA -0.251 51.792 52.037 0.011 0.000 0.770 84 A CB -0.159 18.850 19.000 0.015 0.000 1.011 84 A HN 0.757 nan 8.150 nan 0.000 0.494 85 G N 0.466 109.283 108.800 0.028 0.000 3.541 85 G HA2 0.532 4.502 3.960 0.016 0.000 0.253 85 G HA3 0.532 4.502 3.960 0.016 0.000 0.253 85 G C -0.139 174.805 174.900 0.073 0.000 1.017 85 G CA 0.823 45.943 45.100 0.032 0.000 1.832 85 G HN 1.833 nan 8.290 nan 0.000 0.649 86 I N -1.100 119.528 120.570 0.097 0.000 2.680 86 I HA 0.981 5.161 4.170 0.016 0.000 0.291 86 I C 0.167 176.315 176.117 0.050 0.000 1.244 86 I CA -0.320 61.119 61.300 0.231 0.000 1.042 86 I CB 1.114 39.360 38.000 0.410 0.000 1.277 86 I HN 0.605 nan 8.210 nan 0.000 0.423 100 F N 1.013 120.914 119.950 -0.082 0.000 2.026 100 F HA -0.059 4.476 4.527 0.014 0.000 0.296 100 F C 2.076 177.820 175.800 -0.094 0.000 1.133 100 F CA 2.753 60.695 58.000 -0.097 0.000 1.188 100 F CB 0.062 39.023 39.000 -0.065 0.000 0.968 100 F HN 0.563 nan 8.300 nan 0.000 0.476 101 D N 0.417 120.976 120.400 0.266 0.000 2.157 101 D HA -0.286 4.364 4.640 0.016 0.000 0.191 101 D C 2.375 178.665 176.300 -0.018 0.000 1.004 101 D CA 2.630 56.706 54.000 0.127 0.000 0.854 101 D CB -0.514 40.346 40.800 0.099 0.000 0.936 101 D HN 0.438 nan 8.370 nan 0.000 0.446 102 K N 0.338 120.712 120.400 -0.043 0.000 1.985 102 K HA -0.087 4.243 4.320 0.016 0.000 0.210 102 K C 2.334 178.858 176.600 -0.127 0.000 1.047 102 K CA 1.675 57.922 56.287 -0.068 0.000 0.932 102 K CB -1.256 31.211 32.500 -0.056 0.000 0.716 102 K HN 0.142 nan 8.250 nan 0.000 0.439 103 V N 1.615 121.394 119.914 -0.226 0.000 2.407 103 V HA -0.212 3.918 4.120 0.016 0.000 0.248 103 V C 2.522 178.441 176.094 -0.292 0.000 1.055 103 V CA 1.478 63.586 62.300 -0.320 0.000 1.049 103 V CB -0.593 30.858 31.823 -0.621 0.000 0.662 103 V HN 0.486 nan 8.190 nan 0.000 0.455 104 I N 0.609 120.973 120.570 -0.344 0.000 2.264 104 I HA -0.221 3.959 4.170 0.016 0.000 0.248 104 I C 2.249 178.289 176.117 -0.128 0.000 1.111 104 I CA 1.851 62.990 61.300 -0.268 0.000 1.382 104 I CB -0.966 36.867 38.000 -0.278 0.000 1.060 104 I HN 0.361 nan 8.210 nan 0.000 0.418 105 D N 0.600 120.944 120.400 -0.093 0.000 2.149 105 D HA -0.095 4.554 4.640 0.016 0.000 0.201 105 D C 2.215 178.497 176.300 -0.030 0.000 0.972 105 D CA 0.950 54.925 54.000 -0.041 0.000 0.835 105 D CB 0.108 40.893 40.800 -0.024 0.000 0.966 105 D HN 0.187 nan 8.370 nan 0.000 0.476 106 I N 0.872 121.415 120.570 -0.045 0.000 2.296 106 I HA -0.091 4.088 4.170 0.016 0.000 0.242 106 I C 1.697 177.803 176.117 -0.017 0.000 1.087 106 I CA 0.795 62.081 61.300 -0.023 0.000 1.393 106 I CB -1.102 36.885 38.000 -0.021 0.000 1.093 106 I HN -0.058 nan 8.210 nan 0.000 0.421 107 N N 0.594 119.271 118.700 -0.038 0.000 2.309 107 N HA -0.106 4.643 4.740 0.016 0.000 0.182 107 N C 1.661 177.163 175.510 -0.013 0.000 1.018 107 N CA 0.946 53.983 53.050 -0.020 0.000 0.876 107 N CB 0.154 38.627 38.487 -0.024 0.000 0.972 107 N HN 0.237 nan 8.380 nan 0.000 0.434 108 L N 0.267 121.477 121.223 -0.023 0.000 2.588 108 L HA 0.243 4.592 4.340 0.016 0.000 0.194 108 L C 1.634 178.532 176.870 0.045 0.000 1.070 108 L CA 1.115 55.955 54.840 0.001 0.000 0.852 108 L CB -0.307 41.732 42.059 -0.034 0.000 1.199 108 L HN -0.213 nan 8.230 nan 0.000 0.486 109 K N -0.072 120.346 120.400 0.029 0.000 2.025 109 K HA -0.007 4.322 4.320 0.016 0.000 0.207 109 K C 2.018 178.692 176.600 0.124 0.000 1.049 109 K CA 1.325 57.658 56.287 0.076 0.000 0.933 109 K CB -0.310 32.212 32.500 0.038 0.000 0.714 109 K HN 0.376 nan 8.250 nan 0.000 0.438 110 A N 2.439 125.298 122.820 0.065 0.000 1.873 110 A HA -0.248 4.082 4.320 0.016 0.000 0.218 110 A C 1.821 179.437 177.584 0.054 0.000 1.193 110 A CA 2.011 54.077 52.037 0.050 0.000 0.629 110 A CB -0.673 18.341 19.000 0.023 0.000 0.826 110 A HN 0.266 nan 8.150 nan 0.000 0.447 111 N N -1.316 117.419 118.700 0.059 0.000 2.289 111 N HA -0.115 4.635 4.740 0.016 0.000 0.184 111 N C 1.325 176.879 175.510 0.074 0.000 1.016 111 N CA 1.385 54.464 53.050 0.048 0.000 0.872 111 N CB -0.536 37.977 38.487 0.043 0.000 0.973 111 N HN 0.617 nan 8.380 nan 0.000 0.433 112 F N 1.295 121.237 119.950 -0.013 0.000 2.206 112 F HA 0.078 4.613 4.527 0.014 0.000 0.298 112 F C 1.908 177.703 175.800 -0.008 0.000 1.090 112 F CA 0.611 58.605 58.000 -0.011 0.000 1.323 112 F CB -0.165 38.829 39.000 -0.010 0.000 1.028 112 F HN -0.141 nan 8.300 nan 0.000 0.492 113 I N 0.259 120.752 120.570 -0.127 0.000 2.179 113 I HA -0.316 3.863 4.170 0.016 0.000 0.242 113 I C 2.380 178.366 176.117 -0.218 0.000 1.088 113 I CA 1.316 62.485 61.300 -0.217 0.000 1.357 113 I CB -0.681 37.292 38.000 -0.044 0.000 1.051 113 I HN 0.145 nan 8.210 nan 0.000 0.409 114 L N 0.274 121.425 121.223 -0.120 0.000 1.989 114 L HA -0.271 4.079 4.340 0.016 0.000 0.211 114 L C 2.351 179.145 176.870 -0.127 0.000 1.071 114 L CA 1.789 56.573 54.840 -0.093 0.000 0.749 114 L CB -0.842 41.188 42.059 -0.048 0.000 0.890 114 L HN 0.367 nan 8.230 nan 0.000 0.431 115 N N -0.450 118.161 118.700 -0.149 0.000 2.104 115 N HA -0.238 4.512 4.740 0.016 0.000 0.190 115 N C 2.021 177.401 175.510 -0.218 0.000 1.024 115 N CA 1.187 54.147 53.050 -0.151 0.000 0.853 115 N CB -0.098 38.328 38.487 -0.101 0.000 1.008 115 N HN 0.294 nan 8.380 nan 0.000 0.424 116 R N 1.474 121.733 120.500 -0.401 0.000 2.073 116 R HA -0.103 4.247 4.340 0.016 0.000 0.234 116 R C 1.607 177.778 176.300 -0.215 0.000 1.134 116 R CA 1.220 57.091 56.100 -0.383 0.000 0.952 116 R CB 0.053 29.965 30.300 -0.646 0.000 0.850 116 R HN 0.160 nan 8.270 nan 0.000 0.433 117 E N 0.279 120.360 120.200 -0.197 0.000 2.153 117 E HA -0.153 4.206 4.350 0.016 0.000 0.194 117 E C 1.765 178.315 176.600 -0.084 0.000 0.988 117 E CA 1.202 57.532 56.400 -0.117 0.000 0.811 117 E CB -0.129 29.512 29.700 -0.098 0.000 0.746 117 E HN 0.477 nan 8.360 nan 0.000 0.466 118 A N 1.014 123.781 122.820 -0.089 0.000 1.897 118 A HA -0.064 4.266 4.320 0.016 0.000 0.215 118 A C 2.287 179.835 177.584 -0.060 0.000 1.181 118 A CA 0.696 52.695 52.037 -0.064 0.000 0.620 118 A CB -0.475 18.487 19.000 -0.062 0.000 0.821 118 A HN 0.150 nan 8.150 nan 0.000 0.443 119 I N -0.445 120.082 120.570 -0.073 0.000 2.394 119 I HA -0.251 3.929 4.170 0.016 0.000 0.251 119 I C 2.379 178.469 176.117 -0.044 0.000 1.136 119 I CA 1.244 62.509 61.300 -0.058 0.000 1.425 119 I CB -0.297 37.668 38.000 -0.058 0.000 1.079 119 I HN 0.285 nan 8.210 nan 0.000 0.425 120 K N 1.138 121.509 120.400 -0.050 0.000 2.020 120 K HA -0.229 4.101 4.320 0.016 0.000 0.212 120 K C 2.149 178.736 176.600 -0.023 0.000 1.050 120 K CA 1.671 57.937 56.287 -0.035 0.000 0.929 120 K CB -0.132 32.345 32.500 -0.039 0.000 0.714 120 K HN 0.308 nan 8.250 nan 0.000 0.443 121 K N 0.165 120.551 120.400 -0.024 0.000 2.057 121 K HA -0.051 4.279 4.320 0.016 0.000 0.206 121 K C 2.194 178.792 176.600 -0.003 0.000 1.050 121 K CA 1.369 57.649 56.287 -0.011 0.000 0.935 121 K CB -0.068 32.425 32.500 -0.010 0.000 0.715 121 K HN 0.154 nan 8.250 nan 0.000 0.439 122 M N 0.625 120.218 119.600 -0.011 0.000 2.200 122 M HA -0.063 4.427 4.480 0.016 0.000 0.265 122 M C 2.117 178.418 176.300 0.002 0.000 1.066 122 M CA 1.273 56.571 55.300 -0.004 0.000 1.127 122 M CB -0.234 32.344 32.600 -0.036 0.000 1.379 122 M HN 0.068 nan 8.290 nan 0.000 0.420 123 I N 0.322 120.887 120.570 -0.008 0.000 2.335 123 I HA -0.331 3.849 4.170 0.016 0.000 0.251 123 I C 2.251 178.374 176.117 0.010 0.000 1.129 123 I CA 1.505 62.804 61.300 -0.002 0.000 1.402 123 I CB -0.543 37.454 38.000 -0.006 0.000 1.069 123 I HN 0.441 nan 8.210 nan 0.000 0.424 124 Q N 1.023 120.829 119.800 0.010 0.000 2.046 124 Q HA -0.192 4.158 4.340 0.016 0.000 0.200 124 Q C 2.547 178.561 176.000 0.024 0.000 0.975 124 Q CA 2.138 57.949 55.803 0.014 0.000 0.836 124 Q CB -0.345 28.398 28.738 0.010 0.000 0.896 124 Q HN 0.562 nan 8.270 nan 0.000 0.428 125 K N 0.868 121.289 120.400 0.036 0.000 2.486 125 K HA 0.027 4.356 4.320 0.016 0.000 0.194 125 K C 0.768 177.419 176.600 0.084 0.000 1.033 125 K CA 0.345 56.666 56.287 0.056 0.000 1.004 125 K CB -0.270 32.274 32.500 0.073 0.000 0.798 125 K HN 0.164 nan 8.250 nan 0.000 0.495 126 R N -2.108 118.433 120.500 0.068 0.000 3.641 126 R HA -0.179 4.171 4.340 0.016 0.000 0.286 126 R C -1.087 175.299 176.300 0.143 0.000 1.153 126 R CA 1.187 57.330 56.100 0.072 0.000 0.775 126 R CB -2.598 27.738 30.300 0.059 0.000 1.215 126 R HN 0.760 nan 8.270 nan 0.000 0.474 127 Y N -1.485 118.808 120.300 -0.011 0.000 2.436 127 Y HA 0.518 5.079 4.550 0.018 0.000 0.327 127 Y C -0.145 175.747 175.900 -0.014 0.000 1.138 127 Y CA 0.143 58.236 58.100 -0.012 0.000 1.042 127 Y CB 1.973 40.426 38.460 -0.011 0.000 1.302 127 Y HN 0.199 nan 8.280 nan 0.000 0.439 128 G N 4.675 113.013 108.800 -0.771 0.000 2.547 128 G HA2 0.629 4.599 3.960 0.016 0.000 0.291 128 G HA3 0.629 4.599 3.960 0.016 0.000 0.291 128 G C -2.298 172.296 174.900 -0.511 0.000 1.471 128 G CA -1.229 43.563 45.100 -0.513 0.000 0.798 128 G HN 0.433 nan 8.290 nan 0.000 0.504 129 R N 0.016 120.344 120.500 -0.286 0.000 2.538 129 R HA 0.547 4.897 4.340 0.016 0.000 0.292 129 R C -1.155 175.078 176.300 -0.113 0.000 1.008 129 R CA -0.639 55.344 56.100 -0.194 0.000 0.896 129 R CB 1.916 32.131 30.300 -0.141 0.000 1.187 129 R HN 0.512 nan 8.270 nan 0.000 0.440 130 I N 4.256 124.770 120.570 -0.093 0.000 2.465 130 I HA 0.523 4.702 4.170 0.016 0.000 0.291 130 I C -0.298 175.792 176.117 -0.045 0.000 1.014 130 I CA -0.809 60.455 61.300 -0.060 0.000 1.093 130 I CB 1.981 39.947 38.000 -0.057 0.000 1.267 130 I HN 0.416 nan 8.210 nan 0.000 0.431 131 I N 5.729 126.281 120.570 -0.030 0.000 2.529 131 I HA 0.306 4.486 4.170 0.016 0.000 0.284 131 I C -0.918 175.190 176.117 -0.015 0.000 1.088 131 I CA -0.536 60.751 61.300 -0.021 0.000 1.062 131 I CB 1.600 39.594 38.000 -0.011 0.000 1.218 131 I HN 0.460 nan 8.210 nan 0.000 0.442 132 N N 7.301 125.991 118.700 -0.016 0.000 2.421 132 N HA 0.596 5.345 4.740 0.016 0.000 0.285 132 N C -0.853 174.645 175.510 -0.020 0.000 1.027 132 N CA -0.343 52.699 53.050 -0.013 0.000 0.918 132 N CB 2.459 40.942 38.487 -0.007 0.000 1.152 132 N HN 0.454 nan 8.380 nan 0.000 0.485 133 I N 1.244 121.803 120.570 -0.018 0.000 2.389 133 I HA 0.189 4.369 4.170 0.016 0.000 0.288 133 I C 0.666 176.769 176.117 -0.024 0.000 0.999 133 I CA -0.712 60.573 61.300 -0.026 0.000 1.129 133 I CB 1.530 39.516 38.000 -0.022 0.000 1.288 133 I HN 0.417 nan 8.210 nan 0.000 0.444 134 S N 3.912 119.592 115.700 -0.035 0.000 2.632 134 S HA 0.357 4.837 4.470 0.016 0.000 0.267 134 S C 0.299 174.877 174.600 -0.036 0.000 1.276 134 S CA -0.801 57.383 58.200 -0.026 0.000 0.998 134 S CB 1.406 64.587 63.200 -0.031 0.000 0.953 134 S HN 0.696 nan 8.310 nan 0.000 0.547 135 S N 0.803 116.487 115.700 -0.026 0.000 2.576 135 S HA 0.375 4.854 4.470 0.016 0.000 0.276 135 S C 0.029 174.548 174.600 -0.135 0.000 1.339 135 S CA -0.799 57.362 58.200 -0.064 0.000 1.039 135 S CB -0.344 62.840 63.200 -0.027 0.000 0.902 135 S HN 0.524 nan 8.310 nan 0.000 0.516 136 I N 2.507 122.977 120.570 -0.167 0.000 2.813 136 I HA 0.072 4.251 4.170 0.016 0.000 0.287 136 I C 0.461 176.392 176.117 -0.309 0.000 1.196 136 I CA -0.046 61.132 61.300 -0.203 0.000 1.421 136 I CB 0.295 38.197 38.000 -0.163 0.000 1.365 136 I HN 0.534 nan 8.210 nan 0.000 0.591 137 V N 5.238 124.890 119.914 -0.437 0.000 2.843 137 V HA 0.404 4.534 4.120 0.016 0.000 0.305 137 V C 0.900 176.645 176.094 -0.582 0.000 1.065 137 V CA -0.091 61.825 62.300 -0.639 0.000 1.116 137 V CB 0.580 31.748 31.823 -1.092 0.000 0.968 137 V HN 0.958 nan 8.190 nan 0.000 0.487 138 G N 1.712 110.304 108.800 -0.346 0.000 2.521 138 G HA2 0.686 4.656 3.960 0.016 0.000 0.323 138 G HA3 0.686 4.656 3.960 0.016 0.000 0.323 138 G C 0.040 175.044 174.900 0.175 0.000 1.211 138 G CA -0.182 44.858 45.100 -0.099 0.000 0.979 138 G HN 1.004 nan 8.290 nan 0.000 0.490 142 N N 1.340 120.086 118.700 0.076 0.000 2.069 142 N HA -0.080 4.669 4.740 0.016 0.000 0.191 142 N C 0.355 175.865 175.510 -0.000 0.000 1.031 142 N CA 1.906 54.961 53.050 0.009 0.000 0.852 142 N CB -0.193 38.324 38.487 0.050 0.000 1.018 142 N HN 0.334 nan 8.380 nan 0.000 0.423 143 P HA 0.129 nan 4.420 nan 0.000 0.217 143 P C 0.822 178.143 177.300 0.036 0.000 1.154 143 P CA 1.162 64.280 63.100 0.030 0.000 0.841 143 P CB -0.186 31.537 31.700 0.037 0.000 0.788 144 G N -1.224 107.599 108.800 0.039 0.000 2.796 144 G HA2 0.060 4.030 3.960 0.016 0.000 0.571 144 G HA3 0.060 4.030 3.960 0.016 0.000 0.571 144 G C -0.089 174.863 174.900 0.088 0.000 1.370 144 G CA -0.291 44.838 45.100 0.050 0.000 0.856 144 G HN 0.576 nan 8.290 nan 0.000 0.538 145 Q N -0.824 119.053 119.800 0.129 0.000 2.333 145 Q HA 0.647 4.997 4.340 0.016 0.000 0.299 145 Q C 2.066 178.147 176.000 0.136 0.000 1.067 145 Q CA 1.704 57.597 55.803 0.150 0.000 0.943 145 Q CB 0.041 28.906 28.738 0.211 0.000 1.233 145 Q HN 2.571 nan 8.270 nan 0.000 0.401 146 A N 1.780 124.675 122.820 0.125 0.000 1.917 146 A HA -0.254 4.076 4.320 0.016 0.000 0.219 146 A C 1.806 179.447 177.584 0.094 0.000 1.182 146 A CA 2.126 54.249 52.037 0.144 0.000 0.633 146 A CB -0.468 18.655 19.000 0.205 0.000 0.819 146 A HN 1.090 nan 8.150 nan 0.000 0.448 147 N N -1.316 117.380 118.700 -0.007 0.000 2.188 147 N HA -0.176 4.573 4.740 0.016 0.000 0.184 147 N C 1.503 176.762 175.510 -0.418 0.000 1.018 147 N CA 1.941 54.732 53.050 -0.432 0.000 0.858 147 N CB -0.814 37.373 38.487 -0.501 0.000 0.989 147 N HN 0.509 nan 8.380 nan 0.000 0.426 148 Y N 0.643 120.860 120.300 -0.137 0.000 2.263 148 Y HA 0.022 4.579 4.550 0.013 0.000 0.292 148 Y C 2.881 178.731 175.900 -0.085 0.000 1.130 148 Y CA 0.537 58.572 58.100 -0.109 0.000 1.179 148 Y CB -0.832 37.584 38.460 -0.073 0.000 0.998 148 Y HN 0.250 nan 8.280 nan 0.000 0.532 149 C N -0.331 119.028 119.300 0.098 0.000 2.453 149 C HA -0.095 4.375 4.460 0.016 0.000 0.277 149 C C 2.968 177.973 174.990 0.024 0.000 1.262 149 C CA 1.174 60.229 59.018 0.061 0.000 1.718 149 C CB -1.417 26.363 27.740 0.067 0.000 2.031 149 C HN 0.576 nan 8.230 nan 0.000 0.480 150 A N 0.966 123.781 122.820 -0.009 0.000 1.858 150 A HA -0.150 4.179 4.320 0.016 0.000 0.216 150 A C 2.379 179.927 177.584 -0.060 0.000 1.190 150 A CA 2.809 54.833 52.037 -0.021 0.000 0.617 150 A CB -1.219 17.766 19.000 -0.025 0.000 0.827 150 A HN 0.837 nan 8.150 nan 0.000 0.443 151 S N 0.299 115.921 115.700 -0.129 0.000 2.368 151 S HA -0.250 4.229 4.470 0.016 0.000 0.225 151 S C 1.960 176.540 174.600 -0.034 0.000 1.030 151 S CA 1.661 59.798 58.200 -0.105 0.000 0.999 151 S CB -0.449 62.659 63.200 -0.152 0.000 0.844 151 S HN 0.670 nan 8.310 nan 0.000 0.459 152 K N 2.146 122.544 120.400 -0.003 0.000 1.985 152 K HA -0.050 4.279 4.320 0.016 0.000 0.210 152 K C 2.381 178.988 176.600 0.012 0.000 1.047 152 K CA 1.340 57.635 56.287 0.012 0.000 0.932 152 K CB -0.861 31.654 32.500 0.026 0.000 0.716 152 K HN 0.363 nan 8.250 nan 0.000 0.439 153 A N 0.792 123.623 122.820 0.018 0.000 1.917 153 A HA -0.143 4.187 4.320 0.016 0.000 0.219 153 A C 2.426 180.018 177.584 0.012 0.000 1.182 153 A CA 2.195 54.245 52.037 0.022 0.000 0.633 153 A CB -1.548 17.467 19.000 0.026 0.000 0.819 153 A HN 0.640 nan 8.150 nan 0.000 0.448 154 G N -0.483 108.318 108.800 0.001 0.000 2.418 154 G HA2 -0.151 3.819 3.960 0.016 0.000 0.217 154 G HA3 -0.151 3.819 3.960 0.016 0.000 0.217 154 G C 1.484 176.385 174.900 0.001 0.000 1.158 154 G CA 1.195 46.292 45.100 -0.006 0.000 0.771 154 G HN 0.476 nan 8.290 nan 0.000 0.545 155 L N 0.741 121.965 121.223 0.002 0.000 2.017 155 L HA 0.055 4.405 4.340 0.016 0.000 0.208 155 L C 2.722 179.600 176.870 0.013 0.000 1.073 155 L CA 1.378 56.224 54.840 0.011 0.000 0.745 155 L CB -0.360 41.702 42.059 0.005 0.000 0.894 155 L HN 0.273 nan 8.230 nan 0.000 0.432 156 I N -0.896 119.678 120.570 0.008 0.000 2.226 156 I HA -0.213 3.966 4.170 0.016 0.000 0.245 156 I C 2.444 178.571 176.117 0.016 0.000 1.100 156 I CA 1.217 62.523 61.300 0.009 0.000 1.374 156 I CB -1.068 36.940 38.000 0.014 0.000 1.057 156 I HN 0.411 nan 8.210 nan 0.000 0.413 157 G N 0.584 109.393 108.800 0.015 0.000 2.421 157 G HA2 -0.297 3.673 3.960 0.016 0.000 0.216 157 G HA3 -0.297 3.673 3.960 0.016 0.000 0.216 157 G C 1.745 176.655 174.900 0.017 0.000 1.171 157 G CA 0.642 45.749 45.100 0.012 0.000 0.775 157 G HN 0.264 nan 8.290 nan 0.000 0.543 158 M N 0.599 120.213 119.600 0.024 0.000 2.108 158 M HA -0.128 4.361 4.480 0.016 0.000 0.261 158 M C 2.575 178.909 176.300 0.056 0.000 1.066 158 M CA 2.056 57.386 55.300 0.050 0.000 1.107 158 M CB -0.434 32.212 32.600 0.076 0.000 1.356 158 M HN 0.241 nan 8.290 nan 0.000 0.406 159 T N 0.917 115.494 114.554 0.038 0.000 2.746 159 T HA -0.162 4.198 4.350 0.016 0.000 0.267 159 T C 1.627 176.346 174.700 0.032 0.000 1.039 159 T CA 1.740 63.857 62.100 0.028 0.000 1.142 159 T CB -0.171 68.704 68.868 0.011 0.000 0.866 159 T HN 0.471 nan 8.240 nan 0.000 0.444 160 K N 1.149 121.568 120.400 0.033 0.000 2.026 160 K HA -0.076 4.254 4.320 0.016 0.000 0.208 160 K C 2.775 179.414 176.600 0.066 0.000 1.048 160 K CA 1.554 57.868 56.287 0.044 0.000 0.929 160 K CB -0.290 32.231 32.500 0.036 0.000 0.713 160 K HN 0.295 nan 8.250 nan 0.000 0.439 161 S N 1.172 116.901 115.700 0.049 0.000 2.368 161 S HA -0.075 4.405 4.470 0.016 0.000 0.224 161 S C 2.005 176.661 174.600 0.092 0.000 1.029 161 S CA 0.799 59.028 58.200 0.048 0.000 0.988 161 S CB -0.284 62.926 63.200 0.017 0.000 0.838 161 S HN 0.217 nan 8.310 nan 0.000 0.462 162 L N 1.502 122.776 121.223 0.084 0.000 2.141 162 L HA -0.036 4.314 4.340 0.016 0.000 0.209 162 L C 3.031 179.940 176.870 0.065 0.000 1.094 162 L CA 1.270 56.156 54.840 0.077 0.000 0.763 162 L CB -0.862 41.232 42.059 0.058 0.000 0.908 162 L HN 0.482 nan 8.230 nan 0.000 0.437 163 S N -0.211 115.525 115.700 0.060 0.000 2.353 163 S HA -0.303 4.177 4.470 0.016 0.000 0.222 163 S C 2.115 176.752 174.600 0.062 0.000 1.035 163 S CA 1.386 59.607 58.200 0.036 0.000 1.025 163 S CB -0.516 62.699 63.200 0.024 0.000 0.902 163 S HN 0.465 nan 8.310 nan 0.000 0.440 164 Y N 2.285 122.573 120.300 -0.021 0.000 2.139 164 Y HA -0.230 4.328 4.550 0.012 0.000 0.282 164 Y C 2.432 178.323 175.900 -0.014 0.000 1.179 164 Y CA 2.522 60.611 58.100 -0.018 0.000 1.161 164 Y CB -0.376 38.078 38.460 -0.010 0.000 0.970 164 Y HN 0.650 nan 8.280 nan 0.000 0.511 165 E N -0.295 120.044 120.200 0.231 0.000 2.371 165 E HA -0.065 4.295 4.350 0.016 0.000 0.194 165 E C 1.113 177.745 176.600 0.055 0.000 1.012 165 E CA 1.206 57.708 56.400 0.169 0.000 0.860 165 E CB -0.104 29.685 29.700 0.149 0.000 0.811 165 E HN 0.355 nan 8.360 nan 0.000 0.502 166 V N -2.978 116.945 119.914 0.016 0.000 3.319 166 V HA 0.522 4.652 4.120 0.016 0.000 0.317 166 V C 1.833 177.899 176.094 -0.047 0.000 1.411 166 V CA 0.161 62.451 62.300 -0.017 0.000 1.112 166 V CB 0.350 32.158 31.823 -0.025 0.000 1.031 166 V HN 0.269 nan 8.190 nan 0.000 0.448 167 A N 1.971 124.746 122.820 -0.075 0.000 2.015 167 A HA -0.090 4.240 4.320 0.016 0.000 0.219 167 A C 2.250 179.783 177.584 -0.085 0.000 1.163 167 A CA 2.230 54.204 52.037 -0.105 0.000 0.646 167 A CB -0.786 18.109 19.000 -0.176 0.000 0.806 167 A HN 0.776 nan 8.150 nan 0.000 0.448 168 T N -3.599 110.909 114.554 -0.076 0.000 3.129 168 T HA 0.150 4.509 4.350 0.016 0.000 0.251 168 T C 1.180 175.866 174.700 -0.022 0.000 1.117 168 T CA 0.380 62.453 62.100 -0.046 0.000 1.034 168 T CB -0.137 68.705 68.868 -0.044 0.000 0.968 168 T HN 0.419 nan 8.240 nan 0.000 0.526 169 R N 0.614 121.100 120.500 -0.024 0.000 2.696 169 R HA 0.420 4.769 4.340 0.016 0.000 0.355 169 R C 1.251 177.544 176.300 -0.012 0.000 1.138 169 R CA 0.047 56.140 56.100 -0.011 0.000 1.059 169 R CB 0.186 30.479 30.300 -0.011 0.000 1.380 169 R HN 0.451 nan 8.270 nan 0.000 0.578 170 G N 1.533 110.325 108.800 -0.013 0.000 2.225 170 G HA2 -0.285 3.685 3.960 0.016 0.000 0.267 170 G HA3 -0.285 3.685 3.960 0.016 0.000 0.267 170 G C 0.101 174.926 174.900 -0.124 0.000 1.024 170 G CA 0.291 45.383 45.100 -0.013 0.000 0.784 170 G HN 0.336 nan 8.290 nan 0.000 0.507 171 I N 1.205 121.698 120.570 -0.128 0.000 2.406 171 I HA 0.456 4.635 4.170 0.016 0.000 0.290 171 I C 0.690 176.719 176.117 -0.147 0.000 0.999 171 I CA -0.503 60.687 61.300 -0.183 0.000 1.124 171 I CB 2.043 39.968 38.000 -0.125 0.000 1.289 171 I HN 0.212 nan 8.210 nan 0.000 0.441 172 T N 3.103 117.553 114.554 -0.173 0.000 2.902 172 T HA 0.733 5.093 4.350 0.016 0.000 0.283 172 T C -0.471 174.168 174.700 -0.101 0.000 1.009 172 T CA -0.688 61.337 62.100 -0.125 0.000 1.051 172 T CB 1.828 70.620 68.868 -0.127 0.000 0.999 172 T HN 0.246 nan 8.240 nan 0.000 0.474 173 V N 3.552 123.424 119.914 -0.069 0.000 2.483 173 V HA 0.604 4.734 4.120 0.016 0.000 0.297 173 V C -0.631 175.442 176.094 -0.036 0.000 1.027 173 V CA -0.890 61.382 62.300 -0.047 0.000 0.855 173 V CB 1.428 33.235 31.823 -0.027 0.000 0.995 173 V HN 0.967 nan 8.190 nan 0.000 0.424 174 N N 1.918 120.598 118.700 -0.033 0.000 2.525 174 N HA 0.850 5.599 4.740 0.016 0.000 0.270 174 N C -0.856 174.641 175.510 -0.022 0.000 1.321 174 N CA -0.374 52.662 53.050 -0.024 0.000 0.797 174 N CB 2.779 41.251 38.487 -0.026 0.000 1.529 174 N HN 0.816 nan 8.380 nan 0.000 0.491 175 A N 0.380 123.183 122.820 -0.027 0.000 2.380 175 A HA 0.774 5.104 4.320 0.016 0.000 0.315 175 A C -0.932 176.615 177.584 -0.062 0.000 1.101 175 A CA -0.516 51.496 52.037 -0.043 0.000 0.771 175 A CB 1.248 20.216 19.000 -0.053 0.000 1.287 175 A HN 0.292 nan 8.150 nan 0.000 0.436 176 V N 0.537 120.413 119.914 -0.063 0.000 2.555 176 V HA 0.715 4.844 4.120 0.016 0.000 0.302 176 V C 0.157 176.186 176.094 -0.109 0.000 1.038 176 V CA -0.158 62.097 62.300 -0.075 0.000 0.887 176 V CB 1.652 33.462 31.823 -0.022 0.000 0.991 176 V HN 1.323 nan 8.190 nan 0.000 0.434 177 A N 6.958 129.677 122.820 -0.168 0.000 2.360 177 A HA 0.866 5.196 4.320 0.016 0.000 0.309 177 A C -2.860 174.693 177.584 -0.052 0.000 1.311 177 A CA -1.567 50.384 52.037 -0.144 0.000 0.805 177 A CB 0.908 19.732 19.000 -0.294 0.000 1.144 177 A HN 0.588 nan 8.150 nan 0.000 0.486 178 P HA 0.475 nan 4.420 nan 0.000 0.278 178 P C 0.755 178.032 177.300 -0.038 0.000 1.258 178 P CA -0.033 63.054 63.100 -0.021 0.000 0.811 178 P CB 1.390 33.069 31.700 -0.036 0.000 1.063 179 G N -0.062 108.731 108.800 -0.010 0.000 3.022 179 G HA2 0.314 4.284 3.960 0.016 0.000 0.157 179 G HA3 0.314 4.284 3.960 0.016 0.000 0.157 179 G C -0.814 174.007 174.900 -0.132 0.000 1.468 179 G CA -0.577 44.480 45.100 -0.071 0.000 1.058 179 G HN 0.328 nan 8.290 nan 0.000 0.581 180 F N 1.334 121.316 119.950 0.054 0.000 2.487 180 F HA 0.305 4.842 4.527 0.017 0.000 0.364 180 F C 0.302 176.124 175.800 0.036 0.000 1.126 180 F CA -0.065 57.971 58.000 0.060 0.000 1.135 180 F CB 0.492 39.603 39.000 0.185 0.000 1.127 180 F HN -0.156 nan 8.300 nan 0.000 0.559 181 I N 3.993 124.607 120.570 0.073 0.000 2.354 181 I HA 0.216 4.396 4.170 0.016 0.000 0.292 181 I C 0.006 176.025 176.117 -0.163 0.000 0.989 181 I CA -0.965 60.325 61.300 -0.016 0.000 1.188 181 I CB 1.555 39.530 38.000 -0.041 0.000 1.342 181 I HN 0.489 nan 8.210 nan 0.000 0.457 182 K N 4.153 124.392 120.400 -0.269 0.000 2.248 182 K HA 0.350 4.679 4.320 0.016 0.000 0.281 182 K C 0.218 176.715 176.600 -0.170 0.000 1.054 182 K CA -0.091 55.976 56.287 -0.366 0.000 0.903 182 K CB 0.989 33.184 32.500 -0.508 0.000 1.077 182 K HN 0.599 nan 8.250 nan 0.000 0.474 183 S N 2.637 118.252 115.700 -0.142 0.000 2.506 183 S HA 0.091 4.571 4.470 0.016 0.000 0.219 183 S C -0.517 174.038 174.600 -0.074 0.000 1.031 183 S CA -0.076 58.069 58.200 -0.092 0.000 0.911 183 S CB 0.391 63.542 63.200 -0.082 0.000 0.812 183 S HN 0.663 nan 8.310 nan 0.000 0.497 184 D N 0.808 121.159 120.400 -0.081 0.000 2.350 184 D HA 0.271 4.921 4.640 0.016 0.000 0.245 184 D C 0.722 176.996 176.300 -0.044 0.000 1.036 184 D CA -0.508 53.459 54.000 -0.056 0.000 0.848 184 D CB 1.456 42.224 40.800 -0.052 0.000 1.307 184 D HN -0.128 nan 8.370 nan 0.000 0.469 185 M N 1.215 120.799 119.600 -0.027 0.000 2.152 185 M HA -0.217 4.272 4.480 0.016 0.000 0.251 185 M C 0.820 177.115 176.300 -0.007 0.000 1.080 185 M CA 1.897 57.189 55.300 -0.014 0.000 1.079 185 M CB -0.338 32.256 32.600 -0.011 0.000 1.317 185 M HN 0.454 nan 8.290 nan 0.000 0.404 186 T N -1.046 113.501 114.554 -0.012 0.000 2.887 186 T HA 0.405 4.765 4.350 0.016 0.000 0.288 186 T C 0.042 174.730 174.700 -0.020 0.000 1.021 186 T CA -0.344 61.753 62.100 -0.006 0.000 1.000 186 T CB 1.023 69.891 68.868 -0.000 0.000 1.034 186 T HN 0.446 nan 8.240 nan 0.000 0.467 187 D N 1.928 122.321 120.400 -0.013 0.000 2.349 187 D HA 0.172 4.821 4.640 0.016 0.000 0.214 187 D C 1.258 177.552 176.300 -0.011 0.000 1.063 187 D CA 0.898 54.877 54.000 -0.034 0.000 0.847 187 D CB -0.379 40.392 40.800 -0.049 0.000 0.933 187 D HN 0.979 nan 8.370 nan 0.000 0.513 188 K N -0.494 119.907 120.400 0.001 0.000 3.548 188 K HA -0.165 4.165 4.320 0.016 0.000 0.296 188 K C 0.387 176.996 176.600 0.015 0.000 1.324 188 K CA 1.367 57.658 56.287 0.006 0.000 0.976 188 K CB -2.715 29.786 32.500 0.002 0.000 1.294 188 K HN 0.437 nan 8.250 nan 0.000 0.464 189 L N 1.512 122.749 121.223 0.024 0.000 2.375 189 L HA 0.505 4.854 4.340 0.016 0.000 0.268 189 L C 1.033 177.917 176.870 0.024 0.000 1.058 189 L CA -0.879 53.979 54.840 0.029 0.000 0.803 189 L CB 1.430 43.517 42.059 0.047 0.000 1.212 189 L HN 0.628 nan 8.230 nan 0.000 0.451 190 N N 0.020 118.730 118.700 0.017 0.000 2.447 190 N HA 0.093 4.843 4.740 0.016 0.000 0.271 190 N C 0.319 175.832 175.510 0.005 0.000 1.226 190 N CA -0.525 52.531 53.050 0.010 0.000 0.980 190 N CB 1.258 39.749 38.487 0.006 0.000 1.206 190 N HN 0.621 nan 8.380 nan 0.000 0.558 191 E N -0.127 120.072 120.200 -0.002 0.000 2.085 191 E HA -0.239 4.121 4.350 0.016 0.000 0.194 191 E C 2.035 178.622 176.600 -0.021 0.000 0.994 191 E CA 2.327 58.719 56.400 -0.012 0.000 0.801 191 E CB -0.126 29.566 29.700 -0.014 0.000 0.743 191 E HN 0.788 nan 8.360 nan 0.000 0.453 192 K N 0.931 121.322 120.400 -0.015 0.000 2.026 192 K HA -0.230 4.099 4.320 0.016 0.000 0.208 192 K C 1.838 178.425 176.600 -0.022 0.000 1.048 192 K CA 1.747 58.023 56.287 -0.018 0.000 0.929 192 K CB -0.911 31.583 32.500 -0.011 0.000 0.713 192 K HN 0.136 nan 8.250 nan 0.000 0.439 193 Q N -0.687 119.107 119.800 -0.011 0.000 2.061 193 Q HA -0.161 4.189 4.340 0.016 0.000 0.204 193 Q C 2.509 178.493 176.000 -0.027 0.000 0.984 193 Q CA 2.122 57.920 55.803 -0.008 0.000 0.846 193 Q CB -0.148 28.597 28.738 0.012 0.000 0.902 193 Q HN 0.636 nan 8.270 nan 0.000 0.421 194 R N 0.777 121.264 120.500 -0.022 0.000 2.082 194 R HA -0.256 4.094 4.340 0.016 0.000 0.234 194 R C 2.220 178.446 176.300 -0.123 0.000 1.136 194 R CA 1.943 58.015 56.100 -0.047 0.000 0.935 194 R CB -0.196 30.089 30.300 -0.025 0.000 0.842 194 R HN 0.229 nan 8.270 nan 0.000 0.430 195 E N 0.482 120.623 120.200 -0.098 0.000 2.130 195 E HA -0.206 4.154 4.350 0.016 0.000 0.196 195 E C 1.646 178.178 176.600 -0.114 0.000 0.998 195 E CA 1.940 58.275 56.400 -0.108 0.000 0.806 195 E CB -0.379 29.277 29.700 -0.072 0.000 0.738 195 E HN 0.460 nan 8.360 nan 0.000 0.459 196 A N 0.717 123.482 122.820 -0.092 0.000 1.902 196 A HA -0.079 4.250 4.320 0.016 0.000 0.217 196 A C 2.428 179.932 177.584 -0.134 0.000 1.181 196 A CA 1.566 53.554 52.037 -0.081 0.000 0.623 196 A CB -0.627 18.346 19.000 -0.044 0.000 0.818 196 A HN 0.384 nan 8.150 nan 0.000 0.443 197 I N -0.491 119.952 120.570 -0.211 0.000 2.202 197 I HA -0.174 4.005 4.170 0.016 0.000 0.242 197 I C 2.262 178.092 176.117 -0.478 0.000 1.091 197 I CA 1.053 62.081 61.300 -0.454 0.000 1.368 197 I CB -0.354 37.285 38.000 -0.602 0.000 1.058 197 I HN 0.126 nan 8.210 nan 0.000 0.410 198 V N 0.983 120.669 119.914 -0.381 0.000 2.594 198 V HA -0.311 3.818 4.120 0.016 0.000 0.253 198 V C 2.999 178.970 176.094 -0.205 0.000 1.069 198 V CA 2.240 64.338 62.300 -0.337 0.000 1.082 198 V CB -1.344 30.271 31.823 -0.346 0.000 0.680 198 V HN 0.637 nan 8.190 nan 0.000 0.469 199 Q N -0.065 119.639 119.800 -0.160 0.000 2.224 199 Q HA -0.221 4.128 4.340 0.016 0.000 0.203 199 Q C 2.048 178.006 176.000 -0.070 0.000 0.970 199 Q CA 1.414 57.160 55.803 -0.096 0.000 0.865 199 Q CB -0.564 28.132 28.738 -0.071 0.000 0.922 199 Q HN 0.558 nan 8.270 nan 0.000 0.445 200 K N -0.365 119.986 120.400 -0.082 0.000 2.515 200 K HA 0.148 4.478 4.320 0.016 0.000 0.196 200 K C 0.204 176.822 176.600 0.029 0.000 1.038 200 K CA 0.337 56.623 56.287 -0.002 0.000 0.967 200 K CB 0.039 32.581 32.500 0.070 0.000 0.780 200 K HN 0.598 nan 8.250 nan 0.000 0.483 201 I N 1.702 122.260 120.570 -0.020 0.000 2.420 201 I HA 0.127 4.306 4.170 0.016 0.000 0.282 201 I C -1.808 174.304 176.117 -0.009 0.000 1.019 201 I CA -2.230 59.078 61.300 0.014 0.000 1.130 201 I CB 2.066 40.063 38.000 -0.004 0.000 1.262 201 I HN -0.265 nan 8.210 nan 0.000 0.454 202 P HA -0.194 nan 4.420 nan 0.000 0.217 202 P C 1.673 178.968 177.300 -0.009 0.000 1.151 202 P CA 1.133 64.232 63.100 -0.002 0.000 0.849 202 P CB 0.303 32.007 31.700 0.007 0.000 0.787 203 L N -1.890 119.333 121.223 -0.000 0.000 2.362 203 L HA 0.104 4.453 4.340 0.016 0.000 0.219 203 L C 1.463 178.318 176.870 -0.026 0.000 1.134 203 L CA 1.611 56.449 54.840 -0.004 0.000 0.807 203 L CB -1.302 40.766 42.059 0.015 0.000 0.927 203 L HN 0.142 nan 8.230 nan 0.000 0.447 204 G N -0.731 108.040 108.800 -0.048 0.000 2.221 204 G HA2 -0.277 3.693 3.960 0.016 0.000 0.265 204 G HA3 -0.277 3.693 3.960 0.016 0.000 0.265 204 G C 0.410 175.237 174.900 -0.121 0.000 1.041 204 G CA 0.528 45.576 45.100 -0.087 0.000 0.807 204 G HN 0.487 nan 8.290 nan 0.000 0.502 205 T N -1.811 112.674 114.554 -0.115 0.000 2.830 205 T HA 0.510 4.869 4.350 0.016 0.000 0.322 205 T C -0.917 173.755 174.700 -0.046 0.000 1.501 205 T CA -0.608 61.414 62.100 -0.130 0.000 1.036 205 T CB 0.838 69.680 68.868 -0.044 0.000 1.379 205 T HN 0.314 nan 8.240 nan 0.000 0.493 206 Y N 1.080 121.382 120.300 0.003 0.000 2.379 206 Y HA 0.512 5.071 4.550 0.014 0.000 0.337 206 Y C 1.423 177.350 175.900 0.045 0.000 1.238 206 Y CA 0.213 58.333 58.100 0.033 0.000 1.405 206 Y CB 0.386 38.859 38.460 0.023 0.000 1.310 206 Y HN 0.778 nan 8.280 nan 0.000 0.569 207 G N 1.909 110.867 108.800 0.263 0.000 2.569 207 G HA2 0.473 4.443 3.960 0.016 0.000 0.249 207 G HA3 0.473 4.443 3.960 0.016 0.000 0.249 207 G C -0.524 174.426 174.900 0.083 0.000 1.216 207 G CA -0.576 44.606 45.100 0.137 0.000 0.845 207 G HN 0.687 nan 8.290 nan 0.000 0.568 208 I N -0.991 119.598 120.570 0.032 0.000 2.957 208 I HA 0.528 4.708 4.170 0.016 0.000 0.310 208 I C -2.258 173.825 176.117 -0.057 0.000 1.063 208 I CA -2.898 58.394 61.300 -0.015 0.000 1.033 208 I CB 2.396 40.391 38.000 -0.008 0.000 1.230 208 I HN 0.210 nan 8.210 nan 0.000 0.447 209 P HA -0.116 nan 4.420 nan 0.000 0.218 209 P C 0.878 178.080 177.300 -0.164 0.000 1.148 209 P CA 1.413 64.453 63.100 -0.099 0.000 0.822 209 P CB 0.164 31.811 31.700 -0.088 0.000 0.784 210 E N -0.554 119.506 120.200 -0.234 0.000 2.110 210 E HA -0.173 4.186 4.350 0.016 0.000 0.193 210 E C 1.703 177.889 176.600 -0.690 0.000 0.988 210 E CA 1.048 57.153 56.400 -0.493 0.000 0.804 210 E CB -1.031 28.374 29.700 -0.492 0.000 0.745 210 E HN 0.287 nan 8.360 nan 0.000 0.458 211 D N -0.045 120.163 120.400 -0.320 0.000 2.133 211 D HA -0.165 4.484 4.640 0.016 0.000 0.192 211 D C 1.958 178.227 176.300 -0.052 0.000 1.001 211 D CA 1.371 55.313 54.000 -0.097 0.000 0.844 211 D CB -0.292 40.513 40.800 0.008 0.000 0.944 211 D HN 0.093 nan 8.370 nan 0.000 0.447 212 V N 1.422 121.292 119.914 -0.074 0.000 2.323 212 V HA -0.179 3.951 4.120 0.016 0.000 0.244 212 V C 2.598 178.680 176.094 -0.020 0.000 1.041 212 V CA 1.600 63.883 62.300 -0.030 0.000 1.025 212 V CB -0.906 30.894 31.823 -0.039 0.000 0.656 212 V HN 0.176 nan 8.190 nan 0.000 0.451 213 A N -0.491 122.279 122.820 -0.084 0.000 1.917 213 A HA -0.266 4.063 4.320 0.016 0.000 0.219 213 A C 2.106 179.725 177.584 0.057 0.000 1.182 213 A CA 2.249 54.252 52.037 -0.057 0.000 0.633 213 A CB -0.822 18.091 19.000 -0.145 0.000 0.819 213 A HN 0.560 nan 8.150 nan 0.000 0.448 214 Y N -0.315 120.010 120.300 0.042 0.000 2.181 214 Y HA -0.050 4.509 4.550 0.014 0.000 0.288 214 Y C 2.968 178.917 175.900 0.083 0.000 1.146 214 Y CA 0.272 58.404 58.100 0.053 0.000 1.164 214 Y CB -1.207 37.269 38.460 0.028 0.000 0.982 214 Y HN 0.334 nan 8.280 nan 0.000 0.515 215 A N -0.323 122.634 122.820 0.229 0.000 1.902 215 A HA -0.130 4.199 4.320 0.016 0.000 0.217 215 A C 2.484 180.200 177.584 0.220 0.000 1.181 215 A CA 1.960 54.113 52.037 0.193 0.000 0.623 215 A CB -1.171 17.899 19.000 0.117 0.000 0.818 215 A HN 0.237 nan 8.150 nan 0.000 0.443 216 V N -0.101 119.899 119.914 0.144 0.000 2.295 216 V HA -0.248 3.882 4.120 0.016 0.000 0.246 216 V C 3.072 179.237 176.094 0.118 0.000 1.049 216 V CA 1.919 64.281 62.300 0.104 0.000 1.024 216 V CB -1.355 30.504 31.823 0.059 0.000 0.648 216 V HN 0.615 nan 8.190 nan 0.000 0.447 217 A N -0.135 122.774 122.820 0.148 0.000 1.917 217 A HA -0.292 4.037 4.320 0.016 0.000 0.219 217 A C 2.128 179.812 177.584 0.166 0.000 1.182 217 A CA 2.296 54.422 52.037 0.147 0.000 0.633 217 A CB -0.803 18.305 19.000 0.179 0.000 0.819 217 A HN 0.575 nan 8.150 nan 0.000 0.448 218 F N 0.517 120.506 119.950 0.066 0.000 2.095 218 F HA -0.146 4.388 4.527 0.012 0.000 0.298 218 F C 1.821 177.646 175.800 0.042 0.000 1.104 218 F CA 1.881 59.911 58.000 0.050 0.000 1.232 218 F CB -0.303 38.727 39.000 0.049 0.000 0.987 218 F HN 0.144 nan 8.300 nan 0.000 0.475 219 L N -0.097 121.086 121.223 -0.066 0.000 2.109 219 L HA -0.054 4.296 4.340 0.016 0.000 0.207 219 L C 2.713 179.498 176.870 -0.142 0.000 1.086 219 L CA 0.935 55.654 54.840 -0.201 0.000 0.760 219 L CB -1.078 40.962 42.059 -0.031 0.000 0.910 219 L HN 0.233 nan 8.230 nan 0.000 0.437 220 A N -0.796 121.996 122.820 -0.047 0.000 2.121 220 A HA -0.079 4.250 4.320 0.016 0.000 0.218 220 A C 1.542 179.125 177.584 -0.003 0.000 1.154 220 A CA 0.605 52.631 52.037 -0.018 0.000 0.679 220 A CB -0.348 18.667 19.000 0.024 0.000 0.795 220 A HN 0.333 nan 8.150 nan 0.000 0.458 221 S N -0.213 115.467 115.700 -0.034 0.000 2.579 221 S HA 0.060 4.539 4.470 0.016 0.000 0.275 221 S C 1.153 175.770 174.600 0.028 0.000 1.345 221 S CA -0.295 57.904 58.200 -0.002 0.000 1.031 221 S CB 0.176 63.359 63.200 -0.029 0.000 0.892 221 S HN 0.480 nan 8.310 nan 0.000 0.529 222 N N 3.424 122.170 118.700 0.076 0.000 2.192 222 N HA -0.122 4.628 4.740 0.016 0.000 0.188 222 N C 0.981 176.522 175.510 0.052 0.000 1.013 222 N CA 1.702 54.816 53.050 0.108 0.000 0.863 222 N CB -0.686 37.832 38.487 0.051 0.000 0.990 222 N HN 0.694 nan 8.380 nan 0.000 0.430 223 N N -0.219 118.484 118.700 0.005 0.000 2.461 223 N HA 0.110 4.860 4.740 0.016 0.000 0.188 223 N C 0.535 176.009 175.510 -0.059 0.000 1.134 223 N CA 0.321 53.365 53.050 -0.010 0.000 0.878 223 N CB 0.211 38.700 38.487 0.002 0.000 0.972 223 N HN 0.171 nan 8.380 nan 0.000 0.456 224 A N -0.071 122.673 122.820 -0.127 0.000 2.476 224 A HA 0.173 4.503 4.320 0.016 0.000 0.263 224 A C 1.810 179.337 177.584 -0.095 0.000 1.342 224 A CA -0.143 51.759 52.037 -0.224 0.000 0.926 224 A CB -0.287 18.480 19.000 -0.389 0.000 1.019 224 A HN 0.170 nan 8.150 nan 0.000 0.515 225 S N -1.185 114.512 115.700 -0.005 0.000 2.383 225 S HA -0.140 4.339 4.470 0.016 0.000 0.227 225 S C 1.453 176.113 174.600 0.100 0.000 1.026 225 S CA 1.129 59.356 58.200 0.046 0.000 0.981 225 S CB -0.357 62.893 63.200 0.084 0.000 0.818 225 S HN 0.682 nan 8.310 nan 0.000 0.472 226 Y N 1.280 121.555 120.300 -0.042 0.000 2.471 226 Y HA 0.482 5.045 4.550 0.021 0.000 0.286 226 Y C -0.106 175.776 175.900 -0.030 0.000 1.188 226 Y CA -0.556 57.526 58.100 -0.030 0.000 1.286 226 Y CB -0.009 38.442 38.460 -0.015 0.000 1.072 226 Y HN 0.185 nan 8.280 nan 0.000 0.517 227 I N 0.591 121.136 120.570 -0.041 0.000 2.359 227 I HA 0.252 4.432 4.170 0.016 0.000 0.284 227 I C -0.033 176.026 176.117 -0.096 0.000 1.018 227 I CA -0.188 61.067 61.300 -0.075 0.000 1.173 227 I CB 1.305 39.272 38.000 -0.055 0.000 1.326 227 I HN -0.145 nan 8.210 nan 0.000 0.462 228 T N 3.399 117.885 114.554 -0.113 0.000 2.894 228 T HA 0.548 4.907 4.350 0.016 0.000 0.309 228 T C 0.424 175.089 174.700 -0.058 0.000 1.208 228 T CA 0.251 62.299 62.100 -0.087 0.000 1.016 228 T CB 1.570 70.377 68.868 -0.103 0.000 1.192 228 T HN 0.896 nan 8.240 nan 0.000 0.491 229 G N 2.843 111.624 108.800 -0.032 0.000 2.249 229 G HA2 -0.168 3.802 3.960 0.016 0.000 0.273 229 G HA3 -0.168 3.802 3.960 0.016 0.000 0.273 229 G C -0.103 174.798 174.900 0.002 0.000 1.036 229 G CA 0.249 45.346 45.100 -0.006 0.000 0.824 229 G HN 0.658 nan 8.290 nan 0.000 0.504 230 Q N -0.331 119.468 119.800 -0.001 0.000 2.248 230 Q HA 0.659 5.009 4.340 0.016 0.000 0.263 230 Q C -0.111 175.890 176.000 0.002 0.000 1.007 230 Q CA -0.273 55.540 55.803 0.017 0.000 0.877 230 Q CB 1.687 30.445 28.738 0.034 0.000 1.315 230 Q HN 0.215 nan 8.270 nan 0.000 0.454 231 T N 1.789 116.341 114.554 -0.002 0.000 2.770 231 T HA 0.360 4.720 4.350 0.016 0.000 0.283 231 T C -0.548 174.087 174.700 -0.107 0.000 0.988 231 T CA -0.536 61.504 62.100 -0.101 0.000 0.957 231 T CB 0.586 69.359 68.868 -0.158 0.000 0.930 231 T HN 0.213 nan 8.240 nan 0.000 0.443 232 L N 5.391 126.548 121.223 -0.110 0.000 2.255 232 L HA 0.325 4.674 4.340 0.016 0.000 0.289 232 L C -0.272 176.532 176.870 -0.109 0.000 1.046 232 L CA -0.433 54.394 54.840 -0.021 0.000 0.816 232 L CB -0.176 41.922 42.059 0.064 0.000 1.197 232 L HN 0.639 nan 8.230 nan 0.000 0.427 233 H N 5.075 124.163 119.070 0.030 0.000 2.668 233 H HA 0.331 4.894 4.556 0.012 0.000 0.303 233 H C -0.673 174.669 175.328 0.022 0.000 1.074 233 H CA -0.455 55.605 56.048 0.021 0.000 1.406 233 H CB 1.380 31.152 29.762 0.017 0.000 1.442 233 H HN 0.349 nan 8.280 nan 0.000 0.482 234 V N 4.925 124.903 119.914 0.107 0.000 2.235 234 V HA 0.042 4.172 4.120 0.016 0.000 0.266 234 V C 0.288 176.435 176.094 0.087 0.000 1.055 234 V CA -0.639 61.709 62.300 0.080 0.000 0.844 234 V CB 0.044 31.898 31.823 0.051 0.000 1.097 234 V HN 0.802 nan 8.190 nan 0.000 0.453 235 N N 1.545 120.307 118.700 0.102 0.000 2.286 235 N HA 0.165 4.915 4.740 0.016 0.000 0.245 235 N C 0.956 176.535 175.510 0.116 0.000 1.363 235 N CA 0.178 53.297 53.050 0.114 0.000 0.822 235 N CB 0.537 39.093 38.487 0.114 0.000 1.345 235 N HN 0.633 nan 8.380 nan 0.000 0.494 236 G N 0.004 108.859 108.800 0.092 0.000 2.203 236 G HA2 -0.020 3.950 3.960 0.016 0.000 0.263 236 G HA3 -0.020 3.950 3.960 0.016 0.000 0.263 236 G C 1.013 175.947 174.900 0.057 0.000 1.012 236 G CA 0.833 45.977 45.100 0.074 0.000 0.749 236 G HN 1.567 nan 8.290 nan 0.000 0.512 237 G N -1.134 107.698 108.800 0.053 0.000 2.141 237 G HA2 -0.198 3.772 3.960 0.016 0.000 0.242 237 G HA3 -0.198 3.772 3.960 0.016 0.000 0.242 237 G C 1.162 176.080 174.900 0.031 0.000 0.982 237 G CA 1.422 46.540 45.100 0.031 0.000 0.662 237 G HN 1.955 nan 8.290 nan 0.000 0.527 238 M N -1.229 118.405 119.600 0.057 0.000 2.394 238 M HA 0.539 5.029 4.480 0.016 0.000 0.264 238 M C 0.911 177.232 176.300 0.034 0.000 1.073 238 M CA 1.299 56.641 55.300 0.070 0.000 1.111 238 M CB 0.296 32.983 32.600 0.146 0.000 1.401 238 M HN 0.669 nan 8.290 nan 0.000 0.448 239 L N 1.172 122.394 121.223 -0.002 0.000 2.476 239 L HA 0.597 4.947 4.340 0.016 0.000 0.269 239 L C -1.808 174.976 176.870 -0.143 0.000 0.965 239 L CA -0.530 54.266 54.840 -0.074 0.000 0.845 239 L CB 2.153 44.156 42.059 -0.093 0.000 1.259 239 L HN 0.197 nan 8.230 nan 0.000 0.403 240 M N 5.750 125.272 119.600 -0.130 0.000 2.044 240 M HA 0.597 5.086 4.480 0.016 0.000 0.333 240 M C -0.906 175.305 176.300 -0.148 0.000 1.004 240 M CA -0.468 54.761 55.300 -0.117 0.000 0.954 240 M CB 1.602 34.171 32.600 -0.051 0.000 1.468 240 M HN 0.420 nan 8.290 nan 0.000 0.414 241 V N 0.000 119.794 119.914 -0.200 0.000 2.409 241 V HA 0.000 4.130 4.120 0.016 0.000 0.244 241 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 241 V CB 0.000 31.712 31.823 -0.186 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556