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 3l0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIIL RYVTYAILAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IQKMKDAAIA IANDPNGITP DATA SEQUENCE GDCSALMSEI AGYFDRAAAA VA 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 1.789 123.014 121.223 0.004 0.000 2.362 2 L HA 0.631 4.971 4.340 0.000 0.000 0.271 2 L C -0.813 176.070 176.870 0.020 0.000 1.002 2 L CA -0.782 54.067 54.840 0.014 0.000 0.818 2 L CB 1.971 44.035 42.059 0.009 0.000 1.298 2 L HN 0.864 nan 8.230 nan 0.000 0.420 3 D N 1.604 122.033 120.400 0.050 0.000 2.506 3 D HA 0.332 4.972 4.640 0.000 0.000 0.272 3 D C 0.920 177.239 176.300 0.032 0.000 1.214 3 D CA -0.254 53.787 54.000 0.068 0.000 1.067 3 D CB 0.968 41.859 40.800 0.152 0.000 1.117 3 D HN 0.467 nan 8.370 nan 0.000 0.578 4 A N -0.935 121.855 122.820 -0.049 0.000 1.972 4 A HA -0.066 4.254 4.320 0.000 0.000 0.219 4 A C 1.994 179.400 177.584 -0.297 0.000 1.169 4 A CA 1.049 52.948 52.037 -0.231 0.000 0.635 4 A CB -1.018 17.741 19.000 -0.402 0.000 0.810 4 A HN 0.510 nan 8.150 nan 0.000 0.446 5 F N -0.118 119.836 119.950 0.008 0.000 2.149 5 F HA 0.088 4.615 4.527 -0.000 0.000 0.294 5 F C 2.799 178.594 175.800 -0.008 0.000 1.095 5 F CA 0.803 58.805 58.000 0.004 0.000 1.276 5 F CB -0.708 38.299 39.000 0.012 0.000 1.023 5 F HN 0.215 nan 8.300 nan 0.000 0.480 6 A N 0.132 123.067 122.820 0.191 0.000 1.940 6 A HA -0.281 4.039 4.320 0.000 0.000 0.219 6 A C 2.116 179.722 177.584 0.036 0.000 1.176 6 A CA 2.143 54.232 52.037 0.088 0.000 0.631 6 A CB -0.732 18.308 19.000 0.066 0.000 0.814 6 A HN 0.287 nan 8.150 nan 0.000 0.446 7 K N -0.223 120.186 120.400 0.015 0.000 2.057 7 K HA -0.057 4.263 4.320 0.000 0.000 0.207 7 K C 1.664 178.252 176.600 -0.021 0.000 1.049 7 K CA 1.804 58.085 56.287 -0.010 0.000 0.931 7 K CB -0.598 31.888 32.500 -0.024 0.000 0.714 7 K HN 0.178 nan 8.250 nan 0.000 0.440 8 V N 0.122 120.019 119.914 -0.029 0.000 2.343 8 V HA -0.224 3.896 4.120 0.000 0.000 0.247 8 V C 2.273 178.344 176.094 -0.038 0.000 1.051 8 V CA 1.707 63.982 62.300 -0.042 0.000 1.036 8 V CB -0.350 31.439 31.823 -0.057 0.000 0.654 8 V HN 0.160 nan 8.190 nan 0.000 0.451 9 V N 0.408 120.313 119.914 -0.015 0.000 2.287 9 V HA -0.307 3.813 4.120 0.000 0.000 0.248 9 V C 2.725 178.799 176.094 -0.033 0.000 1.053 9 V CA 2.190 64.475 62.300 -0.025 0.000 1.027 9 V CB -1.175 30.649 31.823 0.002 0.000 0.646 9 V HN 0.576 nan 8.190 nan 0.000 0.447 10 A N -0.979 121.828 122.820 -0.021 0.000 1.933 10 A HA -0.292 4.028 4.320 0.000 0.000 0.218 10 A C 2.171 179.737 177.584 -0.029 0.000 1.175 10 A CA 1.986 54.009 52.037 -0.023 0.000 0.628 10 A CB -0.450 18.541 19.000 -0.014 0.000 0.814 10 A HN 0.655 nan 8.150 nan 0.000 0.444 11 Q N -0.739 119.043 119.800 -0.030 0.000 2.079 11 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 11 Q C 2.443 178.421 176.000 -0.037 0.000 0.974 11 Q CA 1.212 56.997 55.803 -0.031 0.000 0.840 11 Q CB -0.375 28.345 28.738 -0.031 0.000 0.898 11 Q HN 0.680 nan 8.270 nan 0.000 0.430 12 A N 1.287 124.078 122.820 -0.049 0.000 1.902 12 A HA -0.261 4.059 4.320 0.000 0.000 0.217 12 A C 1.717 179.263 177.584 -0.063 0.000 1.181 12 A CA 1.949 53.950 52.037 -0.060 0.000 0.623 12 A CB -0.610 18.341 19.000 -0.082 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 D N -0.427 119.935 120.400 -0.063 0.000 2.117 13 D HA 0.023 4.663 4.640 0.000 0.000 0.198 13 D C 1.980 178.251 176.300 -0.048 0.000 0.982 13 D CA 1.416 55.376 54.000 -0.066 0.000 0.828 13 D CB -0.210 40.554 40.800 -0.059 0.000 0.967 13 D HN 0.325 nan 8.370 nan 0.000 0.464 14 A N 0.110 122.908 122.820 -0.036 0.000 2.024 14 A HA -0.134 4.186 4.320 0.000 0.000 0.220 14 A C 2.111 179.681 177.584 -0.023 0.000 1.164 14 A CA 1.115 53.136 52.037 -0.027 0.000 0.643 14 A CB -0.401 18.586 19.000 -0.022 0.000 0.806 14 A HN 0.243 nan 8.150 nan 0.000 0.451 15 R N -1.665 118.820 120.500 -0.025 0.000 2.300 15 R HA 0.224 4.564 4.340 0.000 0.000 0.199 15 R C 1.208 177.498 176.300 -0.017 0.000 0.920 15 R CA 0.481 56.571 56.100 -0.017 0.000 1.046 15 R CB -0.007 30.285 30.300 -0.013 0.000 0.984 15 R HN 0.637 nan 8.270 nan 0.000 0.493 16 G N 1.875 110.655 108.800 -0.035 0.000 2.176 16 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 16 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 16 G C -0.361 174.512 174.900 -0.044 0.000 1.024 16 G CA 0.173 45.247 45.100 -0.043 0.000 0.755 16 G HN 0.387 nan 8.290 nan 0.000 0.507 17 E N -1.046 119.124 120.200 -0.050 0.000 2.207 17 E HA 0.634 4.984 4.350 0.000 0.000 0.270 17 E C -0.083 176.486 176.600 -0.051 0.000 0.927 17 E CA -1.043 55.362 56.400 0.009 0.000 0.799 17 E CB 1.100 30.820 29.700 0.033 0.000 1.172 17 E HN 0.113 nan 8.360 nan 0.000 0.404 18 F N 1.116 121.063 119.950 -0.006 0.000 2.444 18 F HA 0.082 4.609 4.527 0.001 0.000 0.331 18 F C 0.591 176.353 175.800 -0.063 0.000 1.167 18 F CA -0.374 57.623 58.000 -0.005 0.000 1.262 18 F CB 0.228 39.255 39.000 0.045 0.000 1.196 18 F HN 0.229 nan 8.300 nan 0.000 0.583 19 L N 0.793 122.025 121.223 0.015 0.000 2.464 19 L HA 0.225 4.565 4.340 0.000 0.000 0.264 19 L C 0.716 177.508 176.870 -0.130 0.000 1.199 19 L CA -0.006 54.671 54.840 -0.271 0.000 0.818 19 L CB 0.468 41.976 42.059 -0.918 0.000 1.102 19 L HN 0.762 nan 8.230 nan 0.000 0.473 20 T N -1.839 112.644 114.554 -0.119 0.000 2.881 20 T HA 0.194 4.544 4.350 0.000 0.000 0.278 20 T C 0.944 175.728 174.700 0.139 0.000 0.982 20 T CA -0.374 61.747 62.100 0.034 0.000 0.989 20 T CB 0.579 69.460 68.868 0.022 0.000 1.058 20 T HN 0.539 nan 8.240 nan 0.000 0.529 21 N N 0.702 119.530 118.700 0.213 0.000 2.149 21 N HA -0.111 4.629 4.740 0.000 0.000 0.188 21 N C 2.066 177.685 175.510 0.182 0.000 1.019 21 N CA 1.740 54.945 53.050 0.258 0.000 0.857 21 N CB -0.627 37.948 38.487 0.146 0.000 0.997 21 N HN 0.771 nan 8.380 nan 0.000 0.426 22 A N 0.103 122.981 122.820 0.097 0.000 1.902 22 A HA -0.167 4.153 4.320 0.000 0.000 0.217 22 A C 2.112 179.725 177.584 0.048 0.000 1.181 22 A CA 1.422 53.496 52.037 0.062 0.000 0.623 22 A CB -0.611 18.408 19.000 0.032 0.000 0.818 22 A HN 0.501 nan 8.150 nan 0.000 0.443 23 Q N -1.589 118.211 119.800 0.000 0.000 2.079 23 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 23 Q C 1.799 177.787 176.000 -0.019 0.000 0.974 23 Q CA 1.387 57.153 55.803 -0.062 0.000 0.840 23 Q CB -0.285 28.351 28.738 -0.170 0.000 0.898 23 Q HN 0.688 nan 8.270 nan 0.000 0.430 24 F N 1.482 121.462 119.950 0.050 0.000 2.126 24 F HA -0.212 4.315 4.527 0.000 0.000 0.299 24 F C 1.893 177.726 175.800 0.055 0.000 1.096 24 F CA 1.251 59.287 58.000 0.060 0.000 1.255 24 F CB -0.309 38.725 39.000 0.056 0.000 0.997 24 F HN 0.057 nan 8.300 nan 0.000 0.479 25 D N -0.070 120.465 120.400 0.225 0.000 2.117 25 D HA -0.131 4.509 4.640 0.000 0.000 0.197 25 D C 2.370 178.730 176.300 0.100 0.000 0.987 25 D CA 1.407 55.489 54.000 0.137 0.000 0.829 25 D CB -0.667 40.191 40.800 0.097 0.000 0.961 25 D HN 0.205 nan 8.370 nan 0.000 0.460 26 A N 0.610 123.473 122.820 0.073 0.000 1.883 26 A HA -0.146 4.174 4.320 0.000 0.000 0.217 26 A C 2.379 179.984 177.584 0.036 0.000 1.186 26 A CA 1.058 53.115 52.037 0.034 0.000 0.624 26 A CB -0.803 18.196 19.000 -0.002 0.000 0.822 26 A HN 0.226 nan 8.150 nan 0.000 0.444 27 L N -0.660 120.609 121.223 0.076 0.000 2.093 27 L HA -0.129 4.211 4.340 0.000 0.000 0.208 27 L C 2.815 179.819 176.870 0.224 0.000 1.085 27 L CA 1.342 56.264 54.840 0.136 0.000 0.755 27 L CB -0.457 41.747 42.059 0.242 0.000 0.904 27 L HN 0.314 nan 8.230 nan 0.000 0.435 28 S N 0.074 115.890 115.700 0.192 0.000 2.382 28 S HA -0.201 4.269 4.470 0.000 0.000 0.228 28 S C 1.712 176.383 174.600 0.118 0.000 1.027 28 S CA 1.748 60.042 58.200 0.157 0.000 0.991 28 S CB -0.405 62.868 63.200 0.122 0.000 0.823 28 S HN 0.473 nan 8.310 nan 0.000 0.469 29 N N 1.395 120.150 118.700 0.091 0.000 2.188 29 N HA 0.006 4.746 4.740 0.000 0.000 0.184 29 N C 1.529 177.078 175.510 0.066 0.000 1.018 29 N CA 0.964 54.053 53.050 0.064 0.000 0.858 29 N CB -0.346 38.166 38.487 0.042 0.000 0.989 29 N HN 0.335 nan 8.380 nan 0.000 0.426 30 L N -0.452 120.810 121.223 0.066 0.000 2.042 30 L HA -0.138 4.202 4.340 0.000 0.000 0.210 30 L C 2.191 179.148 176.870 0.146 0.000 1.076 30 L CA 0.821 55.697 54.840 0.060 0.000 0.749 30 L CB -0.604 41.419 42.059 -0.060 0.000 0.893 30 L HN 0.092 nan 8.230 nan 0.000 0.432 31 V N -0.086 119.956 119.914 0.213 0.000 2.407 31 V HA -0.268 3.852 4.120 0.000 0.000 0.248 31 V C 2.479 178.638 176.094 0.109 0.000 1.055 31 V CA 1.664 64.078 62.300 0.191 0.000 1.049 31 V CB -0.552 31.376 31.823 0.174 0.000 0.662 31 V HN 0.420 nan 8.190 nan 0.000 0.455 32 K N -0.187 120.266 120.400 0.089 0.000 2.152 32 K HA -0.154 4.166 4.320 0.000 0.000 0.206 32 K C 1.831 178.463 176.600 0.055 0.000 1.048 32 K CA 1.144 57.468 56.287 0.062 0.000 0.933 32 K CB -0.104 32.428 32.500 0.052 0.000 0.721 32 K HN 0.422 nan 8.250 nan 0.000 0.447 33 E N -0.220 120.017 120.200 0.060 0.000 2.489 33 E HA 0.004 4.354 4.350 0.000 0.000 0.193 33 E C 1.772 178.408 176.600 0.060 0.000 1.057 33 E CA 0.158 56.589 56.400 0.052 0.000 0.866 33 E CB 0.444 30.172 29.700 0.045 0.000 0.916 33 E HN 0.400 nan 8.360 nan 0.000 0.500 34 G N 1.868 110.712 108.800 0.072 0.000 2.432 34 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 34 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 34 G C 1.494 176.430 174.900 0.060 0.000 1.135 34 G CA 0.332 45.479 45.100 0.078 0.000 0.767 34 G HN 0.197 nan 8.290 nan 0.000 0.550 35 N N 0.889 119.618 118.700 0.048 0.000 2.166 35 N HA -0.055 4.685 4.740 0.000 0.000 0.186 35 N C 2.131 177.665 175.510 0.040 0.000 1.019 35 N CA 0.928 54.002 53.050 0.039 0.000 0.856 35 N CB -0.247 38.259 38.487 0.032 0.000 0.993 35 N HN 0.384 nan 8.380 nan 0.000 0.426 36 K N 0.652 121.077 120.400 0.042 0.000 2.097 36 K HA -0.088 4.232 4.320 0.000 0.000 0.206 36 K C 2.130 178.759 176.600 0.049 0.000 1.049 36 K CA 0.859 57.171 56.287 0.041 0.000 0.933 36 K CB -0.034 32.490 32.500 0.039 0.000 0.717 36 K HN 0.127 nan 8.250 nan 0.000 0.442 37 R N 1.233 121.768 120.500 0.057 0.000 2.075 37 R HA -0.072 4.268 4.340 0.000 0.000 0.232 37 R C 2.190 178.528 176.300 0.063 0.000 1.126 37 R CA 1.026 57.167 56.100 0.068 0.000 0.963 37 R CB -0.175 30.172 30.300 0.077 0.000 0.858 37 R HN 0.114 nan 8.270 nan 0.000 0.435 38 L N 0.614 121.870 121.223 0.055 0.000 2.046 38 L HA -0.207 4.133 4.340 0.000 0.000 0.208 38 L C 2.042 178.938 176.870 0.043 0.000 1.077 38 L CA 1.274 56.143 54.840 0.047 0.000 0.747 38 L CB -0.547 41.536 42.059 0.040 0.000 0.896 38 L HN 0.244 nan 8.230 nan 0.000 0.432 39 D N 0.235 120.660 120.400 0.041 0.000 2.117 39 D HA -0.171 4.469 4.640 0.000 0.000 0.197 39 D C 2.210 178.536 176.300 0.043 0.000 0.987 39 D CA 1.584 55.606 54.000 0.037 0.000 0.829 39 D CB 0.071 40.891 40.800 0.033 0.000 0.961 39 D HN 0.337 nan 8.370 nan 0.000 0.460 40 A N 0.741 123.593 122.820 0.052 0.000 1.877 40 A HA -0.140 4.180 4.320 0.000 0.000 0.216 40 A C 2.594 180.218 177.584 0.066 0.000 1.186 40 A CA 1.325 53.400 52.037 0.063 0.000 0.620 40 A CB -0.812 18.234 19.000 0.077 0.000 0.822 40 A HN 0.139 nan 8.150 nan 0.000 0.443 41 V N 1.037 120.989 119.914 0.063 0.000 2.287 41 V HA -0.285 3.835 4.120 0.000 0.000 0.248 41 V C 2.481 178.603 176.094 0.048 0.000 1.053 41 V CA 2.406 64.741 62.300 0.058 0.000 1.027 41 V CB -1.190 30.668 31.823 0.058 0.000 0.646 41 V HN 0.777 nan 8.190 nan 0.000 0.447 42 N N 0.363 119.088 118.700 0.042 0.000 2.120 42 N HA -0.191 4.549 4.740 0.000 0.000 0.188 42 N C 1.962 177.491 175.510 0.033 0.000 1.024 42 N CA 1.743 54.813 53.050 0.034 0.000 0.852 42 N CB -0.202 38.303 38.487 0.029 0.000 1.003 42 N HN 0.401 nan 8.380 nan 0.000 0.424 43 R N -0.218 120.304 120.500 0.036 0.000 2.066 43 R HA 0.029 4.369 4.340 0.000 0.000 0.232 43 R C 2.302 178.625 176.300 0.038 0.000 1.131 43 R CA 1.515 57.635 56.100 0.034 0.000 0.955 43 R CB -0.364 29.957 30.300 0.034 0.000 0.851 43 R HN 0.324 nan 8.270 nan 0.000 0.432 44 I N 0.071 120.672 120.570 0.051 0.000 2.179 44 I HA -0.260 3.910 4.170 0.000 0.000 0.242 44 I C 2.106 178.250 176.117 0.044 0.000 1.088 44 I CA 1.412 62.748 61.300 0.061 0.000 1.357 44 I CB -0.479 37.578 38.000 0.095 0.000 1.051 44 I HN 0.195 nan 8.210 nan 0.000 0.409 45 T N 0.097 114.672 114.554 0.035 0.000 2.720 45 T HA -0.177 4.173 4.350 0.000 0.000 0.268 45 T C 2.027 176.738 174.700 0.019 0.000 1.037 45 T CA 1.853 63.965 62.100 0.021 0.000 1.144 45 T CB -0.251 68.630 68.868 0.022 0.000 0.864 45 T HN 0.267 nan 8.240 nan 0.000 0.444 46 S N 1.402 117.115 115.700 0.022 0.000 2.469 46 S HA -0.009 4.461 4.470 0.000 0.000 0.238 46 S C 1.558 176.167 174.600 0.016 0.000 0.998 46 S CA 0.595 58.806 58.200 0.018 0.000 0.957 46 S CB -0.159 63.051 63.200 0.018 0.000 0.764 46 S HN 0.508 nan 8.310 nan 0.000 0.514 47 N N 0.508 119.219 118.700 0.019 0.000 2.204 47 N HA 0.296 5.036 4.740 0.000 0.000 0.219 47 N C 1.269 176.790 175.510 0.018 0.000 1.151 47 N CA 0.376 53.436 53.050 0.017 0.000 0.867 47 N CB 0.431 38.928 38.487 0.017 0.000 1.043 47 N HN 0.309 nan 8.380 nan 0.000 0.516 48 A N 0.778 123.609 122.820 0.018 0.000 1.902 48 A HA -0.106 4.215 4.320 0.000 0.000 0.217 48 A C 2.392 179.986 177.584 0.016 0.000 1.181 48 A CA 1.539 53.587 52.037 0.019 0.000 0.623 48 A CB -0.340 18.666 19.000 0.009 0.000 0.818 48 A HN 0.176 nan 8.150 nan 0.000 0.443 49 S N -0.335 115.373 115.700 0.013 0.000 2.368 49 S HA -0.152 4.318 4.470 0.000 0.000 0.224 49 S C 2.268 176.876 174.600 0.013 0.000 1.029 49 S CA 1.953 60.161 58.200 0.014 0.000 0.988 49 S CB -0.690 62.518 63.200 0.013 0.000 0.838 49 S HN 0.909 nan 8.310 nan 0.000 0.462 50 T N 1.018 115.578 114.554 0.010 0.000 2.821 50 T HA 0.068 4.419 4.350 0.000 0.000 0.267 50 T C 1.755 176.456 174.700 0.001 0.000 1.046 50 T CA 0.830 62.934 62.100 0.006 0.000 1.139 50 T CB -0.677 68.193 68.868 0.004 0.000 0.871 50 T HN 0.315 nan 8.240 nan 0.000 0.454 51 I N 0.982 121.555 120.570 0.005 0.000 2.163 51 I HA -0.147 4.023 4.170 0.000 0.000 0.243 51 I C 2.735 178.851 176.117 -0.003 0.000 1.085 51 I CA 1.022 62.322 61.300 -0.000 0.000 1.347 51 I CB -0.439 37.571 38.000 0.016 0.000 1.044 51 I HN 0.144 nan 8.210 nan 0.000 0.408 52 V N 0.869 120.789 119.914 0.009 0.000 2.270 52 V HA -0.280 3.840 4.120 0.000 0.000 0.245 52 V C 2.697 178.788 176.094 -0.004 0.000 1.043 52 V CA 2.043 64.348 62.300 0.008 0.000 1.014 52 V CB -1.012 30.825 31.823 0.022 0.000 0.645 52 V HN 0.491 nan 8.190 nan 0.000 0.447 53 A N 0.411 123.235 122.820 0.006 0.000 1.877 53 A HA -0.244 4.076 4.320 0.000 0.000 0.216 53 A C 2.060 179.640 177.584 -0.007 0.000 1.186 53 A CA 2.166 54.211 52.037 0.012 0.000 0.620 53 A CB -0.743 18.270 19.000 0.022 0.000 0.822 53 A HN 0.591 nan 8.150 nan 0.000 0.443 54 N N 0.392 119.082 118.700 -0.016 0.000 2.120 54 N HA -0.096 4.644 4.740 0.000 0.000 0.188 54 N C 1.864 177.339 175.510 -0.059 0.000 1.024 54 N CA 1.598 54.631 53.050 -0.028 0.000 0.852 54 N CB -0.609 37.863 38.487 -0.025 0.000 1.003 54 N HN 0.477 nan 8.380 nan 0.000 0.424 55 A N 0.868 123.645 122.820 -0.072 0.000 1.898 55 A HA 0.064 4.384 4.320 0.000 0.000 0.216 55 A C 2.358 179.825 177.584 -0.195 0.000 1.181 55 A CA 1.820 53.790 52.037 -0.111 0.000 0.620 55 A CB -0.778 18.170 19.000 -0.087 0.000 0.819 55 A HN 0.310 nan 8.150 nan 0.000 0.442 56 A N -0.117 122.582 122.820 -0.202 0.000 1.877 56 A HA -0.165 4.155 4.320 0.000 0.000 0.216 56 A C 2.249 179.565 177.584 -0.448 0.000 1.186 56 A CA 1.533 53.326 52.037 -0.407 0.000 0.620 56 A CB -0.499 18.420 19.000 -0.135 0.000 0.822 56 A HN 0.533 nan 8.150 nan 0.000 0.443 57 R N -0.603 119.827 120.500 -0.116 0.000 2.091 57 R HA -0.124 4.216 4.340 0.000 0.000 0.238 57 R C 2.478 178.746 176.300 -0.053 0.000 1.136 57 R CA 1.286 57.389 56.100 0.006 0.000 0.959 57 R CB -0.469 29.852 30.300 0.035 0.000 0.856 57 R HN 0.532 nan 8.270 nan 0.000 0.437 58 A N 1.198 123.955 122.820 -0.105 0.000 1.898 58 A HA -0.150 4.170 4.320 0.000 0.000 0.216 58 A C 2.092 179.599 177.584 -0.129 0.000 1.181 58 A CA 0.993 52.976 52.037 -0.090 0.000 0.620 58 A CB -0.494 18.456 19.000 -0.082 0.000 0.819 58 A HN 0.247 nan 8.150 nan 0.000 0.442 59 L N -0.752 120.313 121.223 -0.264 0.000 2.012 59 L HA -0.136 4.204 4.340 0.000 0.000 0.210 59 L C 2.178 178.943 176.870 -0.177 0.000 1.073 59 L CA 2.074 56.738 54.840 -0.293 0.000 0.748 59 L CB -0.739 41.026 42.059 -0.491 0.000 0.891 59 L HN 0.442 nan 8.230 nan 0.000 0.431 60 F N -0.954 118.996 119.950 -0.001 0.000 2.407 60 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 60 F C 2.362 178.163 175.800 0.002 0.000 1.097 60 F CA 0.297 58.299 58.000 0.003 0.000 1.422 60 F CB -0.572 38.433 39.000 0.008 0.000 1.067 60 F HN 0.216 nan 8.300 nan 0.000 0.539 61 A N 0.499 123.399 122.820 0.134 0.000 1.897 61 A HA -0.133 4.187 4.320 0.000 0.000 0.215 61 A C 2.015 179.629 177.584 0.050 0.000 1.181 61 A CA 1.333 53.417 52.037 0.078 0.000 0.620 61 A CB -0.490 18.535 19.000 0.042 0.000 0.821 61 A HN 0.372 nan 8.150 nan 0.000 0.443 62 E N -0.322 119.895 120.200 0.028 0.000 2.158 62 E HA -0.068 4.282 4.350 0.000 0.000 0.191 62 E C 0.400 177.017 176.600 0.029 0.000 0.982 62 E CA 0.677 57.087 56.400 0.016 0.000 0.823 62 E CB 0.024 29.718 29.700 -0.009 0.000 0.766 62 E HN 0.647 nan 8.360 nan 0.000 0.468 63 Q N 0.672 120.506 119.800 0.056 0.000 2.773 63 Q HA 0.128 4.468 4.340 0.000 0.000 0.373 63 Q C -2.041 174.026 176.000 0.112 0.000 0.940 63 Q CA -1.391 54.455 55.803 0.072 0.000 1.015 63 Q CB 1.092 29.868 28.738 0.064 0.000 1.349 63 Q HN 0.128 nan 8.270 nan 0.000 0.413 64 P HA -0.275 nan 4.420 nan 0.000 0.219 64 P C 1.429 178.755 177.300 0.044 0.000 1.146 64 P CA 1.290 64.432 63.100 0.070 0.000 0.808 64 P CB 0.248 31.973 31.700 0.042 0.000 0.779 65 Q N 0.817 120.638 119.800 0.035 0.000 2.217 65 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 65 Q C 2.072 178.084 176.000 0.021 0.000 0.988 65 Q CA 1.579 57.392 55.803 0.016 0.000 0.878 65 Q CB -1.623 27.123 28.738 0.013 0.000 0.909 65 Q HN 0.318 nan 8.270 nan 0.000 0.424 66 L N 0.818 122.077 121.223 0.060 0.000 2.265 66 L HA -0.044 4.296 4.340 0.000 0.000 0.215 66 L C 2.281 179.142 176.870 -0.016 0.000 1.117 66 L CA 1.111 55.988 54.840 0.062 0.000 0.782 66 L CB -0.409 41.762 42.059 0.186 0.000 0.914 66 L HN 0.328 nan 8.230 nan 0.000 0.441 67 I N -4.816 115.724 120.570 -0.049 0.000 4.025 67 I HA 0.181 4.351 4.170 0.000 0.000 0.336 67 I C 0.288 176.397 176.117 -0.013 0.000 1.390 67 I CA -0.408 60.840 61.300 -0.086 0.000 1.099 67 I CB 0.110 37.977 38.000 -0.222 0.000 1.049 67 I HN -0.035 nan 8.210 nan 0.000 0.394 68 Q N 2.674 122.446 119.800 -0.046 0.000 2.354 68 Q HA 0.391 4.731 4.340 0.000 0.000 0.244 68 Q C -2.324 173.497 176.000 -0.297 0.000 0.969 68 Q CA -2.166 53.564 55.803 -0.121 0.000 0.885 68 Q CB -0.056 28.622 28.738 -0.099 0.000 1.241 68 Q HN 0.055 nan 8.270 nan 0.000 0.461 69 P HA -0.032 nan 4.420 nan 0.000 0.261 69 P C 0.612 177.588 177.300 -0.540 0.000 1.173 69 P CA 1.432 63.814 63.100 -1.196 0.000 0.760 69 P CB 0.287 31.505 31.700 -0.803 0.000 0.783 70 G N 1.814 110.386 108.800 -0.379 0.000 2.225 70 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 70 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 70 G C 0.665 175.555 174.900 -0.017 0.000 0.988 70 G CA -0.084 44.958 45.100 -0.096 0.000 0.625 70 G HN 0.884 nan 8.290 nan 0.000 0.527 74 Y N 2.769 123.000 120.300 -0.115 0.000 2.336 74 Y HA 0.434 4.984 4.550 0.001 0.000 0.331 74 Y C 0.883 176.742 175.900 -0.069 0.000 1.211 74 Y CA 1.447 59.486 58.100 -0.101 0.000 1.346 74 Y CB 0.531 38.947 38.460 -0.074 0.000 1.271 74 Y HN 1.405 nan 8.280 nan 0.000 0.538 75 T N 2.073 116.033 114.554 -0.991 0.000 0.541 75 T HA -0.212 4.138 4.350 0.000 0.000 0.774 75 T C 0.077 174.585 174.700 -0.320 0.000 0.992 75 T CA 0.032 61.737 62.100 -0.659 0.000 4.077 75 T CB -0.870 67.739 68.868 -0.432 0.000 2.303 75 T HN 0.858 nan 8.240 nan 0.000 0.398 76 N N 1.016 119.578 118.700 -0.230 0.000 2.309 76 N HA -0.045 4.695 4.740 0.000 0.000 0.182 76 N C 1.979 177.434 175.510 -0.092 0.000 1.018 76 N CA 1.413 54.381 53.050 -0.136 0.000 0.876 76 N CB -0.382 38.045 38.487 -0.099 0.000 0.972 76 N HN 0.667 nan 8.380 nan 0.000 0.434 77 R N 1.173 121.618 120.500 -0.092 0.000 2.075 77 R HA 0.057 4.397 4.340 0.000 0.000 0.232 77 R C 1.953 178.230 176.300 -0.037 0.000 1.126 77 R CA 0.963 57.032 56.100 -0.052 0.000 0.963 77 R CB 0.136 30.410 30.300 -0.044 0.000 0.858 77 R HN 0.143 nan 8.270 nan 0.000 0.435 78 R N -0.301 120.165 120.500 -0.056 0.000 2.090 78 R HA -0.087 4.253 4.340 0.000 0.000 0.228 78 R C 2.235 178.524 176.300 -0.019 0.000 1.110 78 R CA 1.274 57.358 56.100 -0.026 0.000 0.973 78 R CB -0.281 30.002 30.300 -0.028 0.000 0.869 78 R HN 0.191 nan 8.270 nan 0.000 0.440 79 M N 1.006 120.571 119.600 -0.059 0.000 2.117 79 M HA -0.072 4.408 4.480 0.000 0.000 0.262 79 M C 2.096 178.408 176.300 0.020 0.000 1.065 79 M CA 1.720 56.996 55.300 -0.040 0.000 1.114 79 M CB -0.416 32.125 32.600 -0.098 0.000 1.361 79 M HN 0.103 nan 8.290 nan 0.000 0.408 80 A N -0.331 122.491 122.820 0.004 0.000 1.933 80 A HA 0.058 4.378 4.320 0.000 0.000 0.218 80 A C 2.375 179.984 177.584 0.041 0.000 1.175 80 A CA 2.051 54.101 52.037 0.022 0.000 0.628 80 A CB -1.411 17.592 19.000 0.006 0.000 0.814 80 A HN 0.653 nan 8.150 nan 0.000 0.444 81 A N -1.114 121.730 122.820 0.040 0.000 1.902 81 A HA -0.200 4.120 4.320 0.000 0.000 0.217 81 A C 2.403 180.040 177.584 0.087 0.000 1.181 81 A CA 1.667 53.740 52.037 0.061 0.000 0.623 81 A CB -1.393 17.642 19.000 0.059 0.000 0.818 81 A HN 0.838 nan 8.150 nan 0.000 0.443 82 C N -0.548 118.808 119.300 0.093 0.000 2.429 82 C HA -0.004 4.456 4.460 0.000 0.000 0.277 82 C C 2.604 177.666 174.990 0.120 0.000 1.262 82 C CA 1.147 60.237 59.018 0.120 0.000 1.733 82 C CB -1.562 26.277 27.740 0.165 0.000 2.010 82 C HN 0.575 nan 8.230 nan 0.000 0.483 83 L N 0.649 121.941 121.223 0.115 0.000 2.056 83 L HA -0.093 4.247 4.340 0.000 0.000 0.207 83 L C 3.015 179.929 176.870 0.073 0.000 1.078 83 L CA 1.825 56.723 54.840 0.097 0.000 0.749 83 L CB -0.829 41.283 42.059 0.089 0.000 0.901 83 L HN 0.402 nan 8.230 nan 0.000 0.433 84 R N 0.424 120.966 120.500 0.070 0.000 2.083 84 R HA -0.201 4.139 4.340 0.000 0.000 0.237 84 R C 1.758 178.103 176.300 0.075 0.000 1.137 84 R CA 2.160 58.297 56.100 0.063 0.000 0.951 84 R CB -0.258 30.077 30.300 0.058 0.000 0.851 84 R HN 0.294 nan 8.270 nan 0.000 0.434 85 D N 0.422 120.881 120.400 0.099 0.000 2.149 85 D HA -0.175 4.465 4.640 0.000 0.000 0.198 85 D C 1.992 178.357 176.300 0.108 0.000 0.990 85 D CA 1.544 55.618 54.000 0.124 0.000 0.839 85 D CB -0.173 40.743 40.800 0.193 0.000 0.948 85 D HN 0.340 nan 8.370 nan 0.000 0.460 86 M N 0.082 119.735 119.600 0.089 0.000 2.117 86 M HA -0.140 4.340 4.480 0.000 0.000 0.262 86 M C 2.210 178.547 176.300 0.062 0.000 1.065 86 M CA 1.211 56.555 55.300 0.073 0.000 1.114 86 M CB -0.201 32.428 32.600 0.049 0.000 1.361 86 M HN -0.008 nan 8.290 nan 0.000 0.408 87 E N 1.090 121.319 120.200 0.048 0.000 2.077 87 E HA -0.192 4.158 4.350 0.000 0.000 0.193 87 E C 1.860 178.461 176.600 0.003 0.000 0.989 87 E CA 1.253 57.665 56.400 0.021 0.000 0.800 87 E CB -0.046 29.664 29.700 0.017 0.000 0.746 87 E HN 0.464 nan 8.360 nan 0.000 0.452 88 I N 0.710 121.304 120.570 0.040 0.000 2.127 88 I HA -0.319 3.851 4.170 0.000 0.000 0.241 88 I C 2.374 178.553 176.117 0.103 0.000 1.075 88 I CA 1.167 62.516 61.300 0.080 0.000 1.334 88 I CB -0.249 37.833 38.000 0.137 0.000 1.040 88 I HN 0.208 nan 8.210 nan 0.000 0.405 89 I N 0.005 120.629 120.570 0.090 0.000 2.163 89 I HA -0.316 3.854 4.170 0.000 0.000 0.243 89 I C 2.504 178.617 176.117 -0.006 0.000 1.085 89 I CA 1.289 62.631 61.300 0.070 0.000 1.347 89 I CB -0.363 37.688 38.000 0.085 0.000 1.044 89 I HN 0.245 nan 8.210 nan 0.000 0.408 90 L N 1.013 122.236 121.223 0.001 0.000 2.046 90 L HA -0.192 4.149 4.340 0.000 0.000 0.208 90 L C 2.631 179.396 176.870 -0.175 0.000 1.077 90 L CA 1.718 56.542 54.840 -0.026 0.000 0.747 90 L CB -0.669 41.424 42.059 0.056 0.000 0.896 90 L HN 0.090 nan 8.230 nan 0.000 0.432 91 R N -1.837 118.511 120.500 -0.254 0.000 2.083 91 R HA -0.245 4.095 4.340 0.000 0.000 0.237 91 R C 2.277 178.000 176.300 -0.962 0.000 1.137 91 R CA 2.253 58.010 56.100 -0.571 0.000 0.951 91 R CB -0.569 29.378 30.300 -0.589 0.000 0.851 91 R HN 0.420 nan 8.270 nan 0.000 0.434 92 Y N -0.344 119.611 120.300 -0.574 0.000 2.314 92 Y HA -0.126 4.423 4.550 -0.002 0.000 0.293 92 Y C 2.243 177.936 175.900 -0.345 0.000 1.129 92 Y CA 1.068 58.884 58.100 -0.472 0.000 1.201 92 Y CB -0.093 38.239 38.460 -0.213 0.000 0.999 92 Y HN -0.094 nan 8.280 nan 0.000 0.541 93 V N -0.259 119.510 119.914 -0.243 0.000 2.343 93 V HA -0.320 3.800 4.120 0.000 0.000 0.247 93 V C 2.488 178.412 176.094 -0.282 0.000 1.051 93 V CA 2.419 64.510 62.300 -0.349 0.000 1.036 93 V CB -1.322 30.105 31.823 -0.659 0.000 0.654 93 V HN 0.622 nan 8.190 nan 0.000 0.451 94 T N -2.254 112.155 114.554 -0.243 0.000 2.833 94 T HA -0.237 4.113 4.350 0.000 0.000 0.269 94 T C 1.864 176.561 174.700 -0.005 0.000 1.054 94 T CA 1.574 63.607 62.100 -0.112 0.000 1.135 94 T CB -0.541 68.276 68.868 -0.084 0.000 0.869 94 T HN 0.390 nan 8.240 nan 0.000 0.466 95 Y N 2.292 122.505 120.300 -0.145 0.000 2.181 95 Y HA 0.220 4.770 4.550 -0.001 0.000 0.288 95 Y C 3.129 178.933 175.900 -0.160 0.000 1.146 95 Y CA -0.052 57.970 58.100 -0.130 0.000 1.164 95 Y CB -1.521 36.867 38.460 -0.119 0.000 0.982 95 Y HN 0.375 nan 8.280 nan 0.000 0.515 96 A N 0.212 122.965 122.820 -0.112 0.000 1.933 96 A HA -0.149 4.171 4.320 0.000 0.000 0.218 96 A C 2.345 179.676 177.584 -0.422 0.000 1.175 96 A CA 1.671 53.449 52.037 -0.433 0.000 0.628 96 A CB -1.101 17.342 19.000 -0.928 0.000 0.814 96 A HN 0.444 nan 8.150 nan 0.000 0.444 97 I N -0.950 119.496 120.570 -0.208 0.000 2.226 97 I HA -0.226 3.944 4.170 0.000 0.000 0.245 97 I C 2.425 178.578 176.117 0.059 0.000 1.100 97 I CA 1.218 62.548 61.300 0.049 0.000 1.374 97 I CB -0.294 37.768 38.000 0.104 0.000 1.057 97 I HN 0.384 nan 8.210 nan 0.000 0.413 98 L N 1.157 122.404 121.223 0.039 0.000 2.056 98 L HA -0.105 4.235 4.340 0.000 0.000 0.207 98 L C 2.479 179.383 176.870 0.056 0.000 1.078 98 L CA 2.019 56.892 54.840 0.055 0.000 0.749 98 L CB -0.565 41.525 42.059 0.052 0.000 0.901 98 L HN 0.168 nan 8.230 nan 0.000 0.433 99 A N -0.869 121.966 122.820 0.024 0.000 2.066 99 A HA 0.230 4.550 4.320 0.000 0.000 0.218 99 A C 1.811 179.416 177.584 0.036 0.000 1.157 99 A CA 0.814 52.869 52.037 0.031 0.000 0.670 99 A CB -1.037 17.959 19.000 -0.006 0.000 0.804 99 A HN 0.850 nan 8.150 nan 0.000 0.453 100 G N -0.936 107.888 108.800 0.041 0.000 2.198 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 100 G C -0.192 174.759 174.900 0.084 0.000 1.025 100 G CA 0.792 45.940 45.100 0.080 0.000 0.769 100 G HN 0.850 nan 8.290 nan 0.000 0.507 101 D N -2.101 118.318 120.400 0.033 0.000 2.803 101 D HA 0.537 5.177 4.640 0.000 0.000 0.218 101 D C 1.130 177.383 176.300 -0.078 0.000 1.245 101 D CA 0.237 54.256 54.000 0.032 0.000 0.821 101 D CB 0.661 41.463 40.800 0.004 0.000 1.626 101 D HN 0.277 nan 8.370 nan 0.000 0.487 102 S N 0.897 116.609 115.700 0.020 0.000 2.603 102 S HA -0.057 4.413 4.470 0.000 0.000 0.220 102 S C 1.751 176.329 174.600 -0.037 0.000 0.967 102 S CA 0.846 59.019 58.200 -0.045 0.000 0.920 102 S CB -0.299 62.982 63.200 0.136 0.000 0.773 102 S HN 0.442 nan 8.310 nan 0.000 0.529 103 S N 1.626 117.315 115.700 -0.018 0.000 2.370 103 S HA -0.117 4.353 4.470 0.000 0.000 0.226 103 S C 1.781 176.376 174.600 -0.009 0.000 1.033 103 S CA 1.059 59.253 58.200 -0.010 0.000 1.011 103 S CB -1.192 62.005 63.200 -0.004 0.000 0.852 103 S HN 0.444 nan 8.310 nan 0.000 0.457 104 V N 1.369 121.287 119.914 0.007 0.000 2.407 104 V HA -0.077 4.043 4.120 0.000 0.000 0.248 104 V C 2.312 178.450 176.094 0.073 0.000 1.055 104 V CA 1.914 64.256 62.300 0.069 0.000 1.049 104 V CB -0.542 31.361 31.823 0.134 0.000 0.662 104 V HN 0.545 nan 8.190 nan 0.000 0.455 105 L N 0.603 121.841 121.223 0.026 0.000 2.027 105 L HA -0.111 4.229 4.340 0.000 0.000 0.206 105 L C 2.199 179.011 176.870 -0.095 0.000 1.074 105 L CA 2.513 57.335 54.840 -0.029 0.000 0.745 105 L CB -1.117 40.904 42.059 -0.064 0.000 0.898 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 D N -0.208 120.157 120.400 -0.059 0.000 2.097 106 D HA -0.170 4.470 4.640 0.000 0.000 0.195 106 D C 1.762 178.011 176.300 -0.085 0.000 0.989 106 D CA 1.619 55.584 54.000 -0.059 0.000 0.827 106 D CB -0.250 40.534 40.800 -0.027 0.000 0.966 106 D HN 0.419 nan 8.370 nan 0.000 0.456 107 D N 0.100 120.456 120.400 -0.073 0.000 2.149 107 D HA -0.014 4.626 4.640 0.000 0.000 0.201 107 D C 1.860 178.091 176.300 -0.114 0.000 0.972 107 D CA 0.655 54.611 54.000 -0.072 0.000 0.835 107 D CB 0.010 40.786 40.800 -0.039 0.000 0.966 107 D HN 0.174 nan 8.370 nan 0.000 0.476 108 R N -0.979 119.415 120.500 -0.178 0.000 2.334 108 R HA 0.215 4.555 4.340 0.000 0.000 0.212 108 R C 1.299 177.267 176.300 -0.553 0.000 0.897 108 R CA 0.007 55.946 56.100 -0.269 0.000 1.056 108 R CB 0.688 30.914 30.300 -0.123 0.000 1.046 108 R HN 0.191 nan 8.270 nan 0.000 0.513 109 C N -1.114 117.864 119.300 -0.537 0.000 2.947 109 C HA 0.266 4.726 4.460 0.000 0.000 0.453 109 C C 1.929 176.753 174.990 -0.277 0.000 1.467 109 C CA -0.200 58.487 59.018 -0.551 0.000 2.442 109 C CB -0.311 26.963 27.740 -0.777 0.000 2.794 109 C HN 0.303 nan 8.230 nan 0.000 0.543 110 L N 1.723 122.826 121.223 -0.200 0.000 2.131 110 L HA 0.102 4.442 4.340 0.000 0.000 0.206 110 L C 0.741 177.547 176.870 -0.106 0.000 1.087 110 L CA 0.737 55.505 54.840 -0.121 0.000 0.767 110 L CB -0.904 41.113 42.059 -0.071 0.000 0.917 110 L HN 0.441 nan 8.230 nan 0.000 0.441 111 N N 0.761 119.399 118.700 -0.103 0.000 2.411 111 N HA 0.122 4.862 4.740 0.000 0.000 0.265 111 N C 1.003 176.456 175.510 -0.095 0.000 1.266 111 N CA 1.269 54.270 53.050 -0.083 0.000 0.889 111 N CB 0.610 39.054 38.487 -0.072 0.000 1.069 111 N HN 0.355 nan 8.380 nan 0.000 0.476 112 G N 2.494 111.246 108.800 -0.079 0.000 2.205 112 G HA2 -0.315 3.646 3.960 0.000 0.000 0.261 112 G HA3 -0.315 3.646 3.960 0.000 0.000 0.261 112 G C 0.749 175.575 174.900 -0.124 0.000 0.980 112 G CA 0.400 45.450 45.100 -0.084 0.000 0.632 112 G HN 0.566 nan 8.290 nan 0.000 0.533 113 L N 1.206 122.334 121.223 -0.158 0.000 2.056 113 L HA 0.226 4.566 4.340 0.000 0.000 0.207 113 L C 2.700 179.412 176.870 -0.264 0.000 1.078 113 L CA 2.882 57.552 54.840 -0.284 0.000 0.749 113 L CB -0.701 41.192 42.059 -0.276 0.000 0.901 113 L HN 0.466 nan 8.230 nan 0.000 0.433 114 R N -0.491 119.957 120.500 -0.088 0.000 2.083 114 R HA -0.226 4.114 4.340 0.000 0.000 0.237 114 R C 1.983 178.293 176.300 0.017 0.000 1.137 114 R CA 1.988 58.099 56.100 0.018 0.000 0.951 114 R CB -0.117 30.201 30.300 0.030 0.000 0.851 114 R HN 0.371 nan 8.270 nan 0.000 0.434 115 E N -0.369 119.817 120.200 -0.023 0.000 2.106 115 E HA -0.095 4.255 4.350 0.000 0.000 0.192 115 E C 1.952 178.543 176.600 -0.015 0.000 0.984 115 E CA 1.821 58.215 56.400 -0.011 0.000 0.806 115 E CB -0.280 29.407 29.700 -0.022 0.000 0.750 115 E HN 0.329 nan 8.360 nan 0.000 0.458 116 T N 0.235 114.743 114.554 -0.076 0.000 2.652 116 T HA -0.171 4.179 4.350 0.000 0.000 0.267 116 T C 1.297 176.010 174.700 0.021 0.000 1.039 116 T CA 1.377 63.425 62.100 -0.087 0.000 1.153 116 T CB -0.417 68.320 68.868 -0.218 0.000 0.863 116 T HN 0.157 nan 8.240 nan 0.000 0.428 117 Y N 1.802 122.106 120.300 0.007 0.000 2.242 117 Y HA -0.030 4.521 4.550 0.001 0.000 0.291 117 Y C 2.675 178.582 175.900 0.013 0.000 1.137 117 Y CA 0.247 58.354 58.100 0.013 0.000 1.181 117 Y CB -0.862 37.607 38.460 0.015 0.000 0.989 117 Y HN 0.347 nan 8.280 nan 0.000 0.527 118 Q N -0.584 119.313 119.800 0.160 0.000 2.084 118 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 118 Q C 2.549 178.589 176.000 0.068 0.000 0.978 118 Q CA 1.434 57.292 55.803 0.091 0.000 0.844 118 Q CB -0.350 28.426 28.738 0.064 0.000 0.898 118 Q HN 0.471 nan 8.270 nan 0.000 0.426 119 A N 0.727 123.582 122.820 0.059 0.000 1.933 119 A HA -0.136 4.184 4.320 0.000 0.000 0.218 119 A C 2.008 179.623 177.584 0.051 0.000 1.175 119 A CA 1.058 53.121 52.037 0.043 0.000 0.628 119 A CB -0.515 18.501 19.000 0.028 0.000 0.814 119 A HN 0.283 nan 8.150 nan 0.000 0.444 120 L N -1.531 119.738 121.223 0.076 0.000 2.240 120 L HA 0.103 4.443 4.340 0.000 0.000 0.211 120 L C 1.823 178.732 176.870 0.065 0.000 1.106 120 L CA 0.719 55.606 54.840 0.079 0.000 0.793 120 L CB -0.361 41.771 42.059 0.121 0.000 0.927 120 L HN 0.592 nan 8.230 nan 0.000 0.446 121 G N 0.109 108.949 108.800 0.065 0.000 2.137 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 121 G C 0.258 175.176 174.900 0.029 0.000 1.002 121 G CA 0.261 45.387 45.100 0.044 0.000 0.702 121 G HN 0.262 nan 8.290 nan 0.000 0.515 122 T N 2.858 117.433 114.554 0.035 0.000 2.884 122 T HA 0.482 4.832 4.350 0.000 0.000 0.298 122 T C -1.804 172.832 174.700 -0.106 0.000 0.998 122 T CA -0.330 61.734 62.100 -0.059 0.000 1.124 122 T CB 1.751 70.528 68.868 -0.152 0.000 0.931 122 T HN 0.219 nan 8.240 nan 0.000 0.531 123 P HA 0.222 nan 4.420 nan 0.000 0.280 123 P C 1.029 178.250 177.300 -0.131 0.000 1.386 123 P CA -0.297 62.754 63.100 -0.082 0.000 0.899 123 P CB 0.660 32.333 31.700 -0.044 0.000 1.098 124 G N 3.545 112.292 108.800 -0.089 0.000 2.448 124 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 124 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 124 G C 1.543 176.427 174.900 -0.026 0.000 1.127 124 G CA 0.928 45.993 45.100 -0.057 0.000 0.766 124 G HN 0.525 nan 8.290 nan 0.000 0.552 125 S N 0.727 116.417 115.700 -0.016 0.000 2.383 125 S HA -0.118 4.352 4.470 0.000 0.000 0.229 125 S C 2.399 176.986 174.600 -0.021 0.000 1.030 125 S CA 1.772 59.967 58.200 -0.008 0.000 1.002 125 S CB -0.435 62.762 63.200 -0.004 0.000 0.829 125 S HN 0.235 nan 8.310 nan 0.000 0.467 126 S N 1.340 117.017 115.700 -0.038 0.000 2.406 126 S HA 0.041 4.511 4.470 0.000 0.000 0.228 126 S C 1.965 176.533 174.600 -0.055 0.000 1.020 126 S CA 0.970 59.147 58.200 -0.039 0.000 0.965 126 S CB -0.527 62.657 63.200 -0.027 0.000 0.798 126 S HN 0.435 nan 8.310 nan 0.000 0.488 127 V N 2.370 122.235 119.914 -0.082 0.000 2.287 127 V HA -0.245 3.875 4.120 0.000 0.000 0.248 127 V C 2.716 178.808 176.094 -0.004 0.000 1.053 127 V CA 1.803 64.065 62.300 -0.063 0.000 1.027 127 V CB -1.316 30.435 31.823 -0.119 0.000 0.646 127 V HN 0.545 nan 8.190 nan 0.000 0.447 128 A N -0.304 122.522 122.820 0.010 0.000 1.940 128 A HA -0.180 4.140 4.320 0.000 0.000 0.219 128 A C 2.403 179.993 177.584 0.009 0.000 1.176 128 A CA 2.173 54.227 52.037 0.028 0.000 0.631 128 A CB -0.726 18.292 19.000 0.030 0.000 0.814 128 A HN 0.351 nan 8.150 nan 0.000 0.446 129 V N -0.303 119.603 119.914 -0.014 0.000 2.343 129 V HA -0.243 3.877 4.120 0.000 0.000 0.247 129 V C 3.040 179.105 176.094 -0.047 0.000 1.051 129 V CA 1.892 64.173 62.300 -0.031 0.000 1.036 129 V CB -1.140 30.659 31.823 -0.041 0.000 0.654 129 V HN 0.628 nan 8.190 nan 0.000 0.451 130 A N -0.194 122.593 122.820 -0.055 0.000 1.933 130 A HA -0.165 4.155 4.320 0.000 0.000 0.218 130 A C 2.161 179.733 177.584 -0.020 0.000 1.175 130 A CA 1.824 53.819 52.037 -0.068 0.000 0.628 130 A CB -0.504 18.449 19.000 -0.077 0.000 0.814 130 A HN 0.527 nan 8.150 nan 0.000 0.444 131 I N -0.494 120.092 120.570 0.028 0.000 2.202 131 I HA -0.306 3.864 4.170 0.000 0.000 0.242 131 I C 2.745 178.883 176.117 0.035 0.000 1.091 131 I CA 1.471 62.832 61.300 0.101 0.000 1.368 131 I CB -0.497 37.595 38.000 0.154 0.000 1.058 131 I HN 0.433 nan 8.210 nan 0.000 0.410 132 Q N 0.855 120.651 119.800 -0.006 0.000 2.135 132 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 132 Q C 2.162 178.086 176.000 -0.127 0.000 0.981 132 Q CA 1.423 57.189 55.803 -0.061 0.000 0.856 132 Q CB -0.204 28.511 28.738 -0.039 0.000 0.902 132 Q HN 0.495 nan 8.270 nan 0.000 0.425 133 K N 0.291 120.630 120.400 -0.102 0.000 2.097 133 K HA -0.046 4.274 4.320 0.000 0.000 0.205 133 K C 2.096 178.603 176.600 -0.155 0.000 1.050 133 K CA 1.100 57.317 56.287 -0.117 0.000 0.938 133 K CB -0.044 32.397 32.500 -0.098 0.000 0.718 133 K HN 0.233 nan 8.250 nan 0.000 0.442 134 M N 0.883 120.396 119.600 -0.145 0.000 2.159 134 M HA -0.175 4.305 4.480 0.000 0.000 0.263 134 M C 2.337 178.339 176.300 -0.496 0.000 1.063 134 M CA 1.435 56.634 55.300 -0.168 0.000 1.110 134 M CB -0.266 32.342 32.600 0.014 0.000 1.374 134 M HN 0.080 nan 8.290 nan 0.000 0.411 135 K N 0.731 120.616 120.400 -0.859 0.000 2.009 135 K HA -0.222 4.098 4.320 0.000 0.000 0.210 135 K C 1.327 177.542 176.600 -0.642 0.000 1.049 135 K CA 2.016 57.445 56.287 -1.429 0.000 0.929 135 K CB -0.062 31.930 32.500 -0.845 0.000 0.714 135 K HN 0.233 nan 8.250 nan 0.000 0.440 136 D N 0.230 120.415 120.400 -0.358 0.000 2.144 136 D HA -0.117 4.523 4.640 0.000 0.000 0.200 136 D C 1.824 178.024 176.300 -0.166 0.000 0.978 136 D CA 1.326 55.202 54.000 -0.207 0.000 0.833 136 D CB -0.219 40.497 40.800 -0.139 0.000 0.961 136 D HN 0.397 nan 8.370 nan 0.000 0.470 137 A N 1.157 123.876 122.820 -0.168 0.000 1.898 137 A HA -0.019 4.301 4.320 0.000 0.000 0.216 137 A C 2.328 179.860 177.584 -0.087 0.000 1.181 137 A CA 2.081 54.054 52.037 -0.107 0.000 0.620 137 A CB -0.663 18.287 19.000 -0.084 0.000 0.819 137 A HN 0.229 nan 8.150 nan 0.000 0.442 138 A N -0.083 122.661 122.820 -0.126 0.000 1.902 138 A HA -0.088 4.232 4.320 0.000 0.000 0.217 138 A C 2.127 179.706 177.584 -0.009 0.000 1.181 138 A CA 1.567 53.584 52.037 -0.032 0.000 0.623 138 A CB -0.586 18.444 19.000 0.051 0.000 0.818 138 A HN 0.493 nan 8.150 nan 0.000 0.443 139 I N -0.394 120.136 120.570 -0.066 0.000 2.252 139 I HA -0.247 3.923 4.170 0.000 0.000 0.245 139 I C 2.954 179.060 176.117 -0.017 0.000 1.102 139 I CA 0.956 62.242 61.300 -0.023 0.000 1.385 139 I CB -0.285 37.688 38.000 -0.044 0.000 1.064 139 I HN 0.358 nan 8.210 nan 0.000 0.414 140 A N 0.892 123.690 122.820 -0.036 0.000 1.933 140 A HA -0.174 4.146 4.320 0.000 0.000 0.218 140 A C 2.278 179.857 177.584 -0.009 0.000 1.175 140 A CA 1.504 53.527 52.037 -0.023 0.000 0.628 140 A CB -0.754 18.227 19.000 -0.032 0.000 0.814 140 A HN 0.383 nan 8.150 nan 0.000 0.444 141 I N -0.514 120.053 120.570 -0.005 0.000 2.202 141 I HA -0.228 3.942 4.170 0.000 0.000 0.242 141 I C 2.938 179.066 176.117 0.018 0.000 1.091 141 I CA 1.019 62.323 61.300 0.007 0.000 1.368 141 I CB -0.256 37.751 38.000 0.011 0.000 1.058 141 I HN 0.346 nan 8.210 nan 0.000 0.410 142 A N 0.268 123.105 122.820 0.028 0.000 1.930 142 A HA -0.191 4.129 4.320 0.000 0.000 0.217 142 A C 1.883 179.485 177.584 0.030 0.000 1.175 142 A CA 1.836 53.897 52.037 0.039 0.000 0.627 142 A CB -0.550 18.486 19.000 0.061 0.000 0.815 142 A HN 0.409 nan 8.150 nan 0.000 0.443 143 N N 0.364 119.077 118.700 0.021 0.000 2.276 143 N HA 0.039 4.779 4.740 0.000 0.000 0.212 143 N C -0.487 175.029 175.510 0.010 0.000 1.127 143 N CA -0.156 52.903 53.050 0.015 0.000 0.834 143 N CB -0.193 38.301 38.487 0.011 0.000 1.014 143 N HN 0.321 nan 8.380 nan 0.000 0.491 144 D N 0.451 120.857 120.400 0.009 0.000 2.401 144 D HA 0.038 4.678 4.640 0.000 0.000 0.254 144 D C -1.435 174.869 176.300 0.008 0.000 1.192 144 D CA -1.666 52.338 54.000 0.006 0.000 0.885 144 D CB 1.241 42.045 40.800 0.006 0.000 1.147 144 D HN 0.195 nan 8.370 nan 0.000 0.478 145 P HA -0.046 nan 4.420 nan 0.000 0.233 145 P C -0.467 176.837 177.300 0.007 0.000 1.167 145 P CA 0.178 63.282 63.100 0.007 0.000 0.770 145 P CB 0.184 31.887 31.700 0.005 0.000 0.837 146 N N 0.276 118.980 118.700 0.006 0.000 2.520 146 N HA 0.360 5.100 4.740 0.000 0.000 0.273 146 N C 0.958 176.473 175.510 0.007 0.000 1.155 146 N CA 0.642 53.695 53.050 0.006 0.000 0.967 146 N CB -0.009 38.481 38.487 0.005 0.000 1.092 146 N HN 0.014 nan 8.380 nan 0.000 0.457 147 G N 1.115 109.920 108.800 0.007 0.000 2.160 147 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 147 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 147 G C -0.248 174.658 174.900 0.010 0.000 1.022 147 G CA 0.054 45.159 45.100 0.008 0.000 0.741 147 G HN 0.589 nan 8.290 nan 0.000 0.508 148 I N -0.600 119.976 120.570 0.010 0.000 2.918 148 I HA 0.482 4.652 4.170 0.000 0.000 0.301 148 I C 0.189 176.313 176.117 0.011 0.000 1.312 148 I CA -0.757 60.551 61.300 0.012 0.000 1.007 148 I CB 1.662 39.670 38.000 0.014 0.000 1.281 148 I HN 0.016 nan 8.210 nan 0.000 0.440 149 T N 6.668 121.230 114.554 0.012 0.000 2.867 149 T HA 0.216 4.566 4.350 0.000 0.000 0.297 149 T C -2.368 172.339 174.700 0.012 0.000 0.989 149 T CA -0.290 61.817 62.100 0.011 0.000 1.159 149 T CB -0.039 68.836 68.868 0.012 0.000 0.928 149 T HN 0.300 nan 8.240 nan 0.000 0.538 150 P HA 0.542 nan 4.420 nan 0.000 0.271 150 P C 0.111 177.418 177.300 0.011 0.000 1.216 150 P CA -0.082 63.024 63.100 0.010 0.000 0.776 150 P CB 0.843 32.548 31.700 0.008 0.000 0.881 151 G N 0.698 109.505 108.800 0.011 0.000 2.441 151 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 151 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 151 G C -2.052 172.855 174.900 0.012 0.000 1.393 151 G CA -0.595 44.512 45.100 0.012 0.000 0.796 151 G HN 0.476 nan 8.290 nan 0.000 0.494 152 D N -0.869 119.538 120.400 0.012 0.000 2.359 152 D HA 0.474 5.114 4.640 0.000 0.000 0.230 152 D C 0.627 176.935 176.300 0.014 0.000 1.118 152 D CA -0.398 53.609 54.000 0.011 0.000 0.844 152 D CB 0.697 41.502 40.800 0.009 0.000 1.059 152 D HN 0.347 nan 8.370 nan 0.000 0.493 153 C N 3.009 122.318 119.300 0.014 0.000 2.778 153 C HA 0.119 4.579 4.460 0.000 0.000 0.294 153 C C 2.234 177.232 174.990 0.014 0.000 1.331 153 C CA 0.187 59.216 59.018 0.018 0.000 1.741 153 C CB -1.665 26.088 27.740 0.023 0.000 2.106 153 C HN 0.768 nan 8.230 nan 0.000 0.603 154 S N 1.935 117.640 115.700 0.009 0.000 2.368 154 S HA -0.153 4.317 4.470 0.000 0.000 0.225 154 S C 2.031 176.632 174.600 0.000 0.000 1.030 154 S CA 1.488 59.690 58.200 0.004 0.000 0.999 154 S CB -0.380 62.820 63.200 0.001 0.000 0.844 154 S HN 0.628 nan 8.310 nan 0.000 0.459 155 A N 1.800 124.621 122.820 0.000 0.000 1.902 155 A HA 0.090 4.410 4.320 0.000 0.000 0.217 155 A C 2.244 179.824 177.584 -0.007 0.000 1.181 155 A CA 1.542 53.575 52.037 -0.006 0.000 0.623 155 A CB -0.891 18.107 19.000 -0.004 0.000 0.818 155 A HN 0.531 nan 8.150 nan 0.000 0.443 156 L N -0.879 120.348 121.223 0.007 0.000 2.083 156 L HA -0.139 4.201 4.340 0.000 0.000 0.209 156 L C 2.275 179.157 176.870 0.020 0.000 1.083 156 L CA 1.907 56.759 54.840 0.019 0.000 0.752 156 L CB -0.476 41.605 42.059 0.037 0.000 0.899 156 L HN 0.287 nan 8.230 nan 0.000 0.433 157 M N -1.256 118.355 119.600 0.019 0.000 2.159 157 M HA -0.146 4.334 4.480 0.000 0.000 0.263 157 M C 2.567 178.871 176.300 0.005 0.000 1.063 157 M CA 1.728 57.042 55.300 0.024 0.000 1.110 157 M CB -1.723 30.888 32.600 0.017 0.000 1.374 157 M HN 0.476 nan 8.290 nan 0.000 0.411 158 S N 0.080 115.770 115.700 -0.016 0.000 2.368 158 S HA -0.182 4.288 4.470 0.000 0.000 0.225 158 S C 1.928 176.476 174.600 -0.086 0.000 1.030 158 S CA 1.579 59.756 58.200 -0.038 0.000 0.999 158 S CB -0.135 63.044 63.200 -0.036 0.000 0.844 158 S HN 0.561 nan 8.310 nan 0.000 0.459 159 E N 0.189 120.322 120.200 -0.113 0.000 2.077 159 E HA -0.115 4.235 4.350 0.000 0.000 0.193 159 E C 2.010 178.373 176.600 -0.395 0.000 0.989 159 E CA 1.349 57.593 56.400 -0.260 0.000 0.800 159 E CB -0.219 29.382 29.700 -0.165 0.000 0.746 159 E HN 0.649 nan 8.360 nan 0.000 0.452 160 I N 0.968 121.481 120.570 -0.096 0.000 2.252 160 I HA -0.241 3.929 4.170 0.000 0.000 0.245 160 I C 2.634 178.868 176.117 0.194 0.000 1.102 160 I CA 0.920 62.283 61.300 0.105 0.000 1.385 160 I CB -0.373 37.751 38.000 0.208 0.000 1.064 160 I HN 0.164 nan 8.210 nan 0.000 0.414 161 A N 1.130 124.020 122.820 0.115 0.000 1.908 161 A HA -0.191 4.129 4.320 0.000 0.000 0.218 161 A C 2.458 180.096 177.584 0.089 0.000 1.181 161 A CA 2.074 54.189 52.037 0.129 0.000 0.627 161 A CB -1.562 17.458 19.000 0.033 0.000 0.818 161 A HN 0.469 nan 8.150 nan 0.000 0.445 162 G N -1.377 107.381 108.800 -0.071 0.000 2.469 162 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 162 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 162 G C 1.430 176.297 174.900 -0.054 0.000 1.150 162 G CA 1.405 46.430 45.100 -0.125 0.000 0.763 162 G HN 0.540 nan 8.290 nan 0.000 0.561 163 Y N -0.047 120.275 120.300 0.037 0.000 2.163 163 Y HA 0.076 4.627 4.550 0.001 0.000 0.288 163 Y C 2.567 178.436 175.900 -0.051 0.000 1.136 163 Y CA 0.345 58.419 58.100 -0.044 0.000 1.147 163 Y CB -1.048 37.332 38.460 -0.134 0.000 0.987 163 Y HN 0.180 nan 8.280 nan 0.000 0.509 164 F N 0.531 120.570 119.950 0.148 0.000 2.161 164 F HA -0.214 4.314 4.527 0.001 0.000 0.300 164 F C 2.046 177.878 175.800 0.054 0.000 1.089 164 F CA 1.635 59.684 58.000 0.083 0.000 1.282 164 F CB -0.506 38.525 39.000 0.052 0.000 1.010 164 F HN 0.040 nan 8.300 nan 0.000 0.485 165 D N -0.491 120.041 120.400 0.220 0.000 2.144 165 D HA -0.142 4.498 4.640 0.000 0.000 0.200 165 D C 2.318 178.675 176.300 0.095 0.000 0.978 165 D CA 0.852 54.925 54.000 0.122 0.000 0.833 165 D CB -0.373 40.471 40.800 0.073 0.000 0.961 165 D HN 0.179 nan 8.370 nan 0.000 0.470 166 R N 0.597 121.153 120.500 0.094 0.000 2.073 166 R HA -0.089 4.251 4.340 0.000 0.000 0.234 166 R C 2.115 178.456 176.300 0.068 0.000 1.134 166 R CA 1.435 57.580 56.100 0.075 0.000 0.952 166 R CB -0.138 30.218 30.300 0.093 0.000 0.850 166 R HN 0.096 nan 8.270 nan 0.000 0.433 167 A N 0.810 123.676 122.820 0.076 0.000 1.883 167 A HA -0.154 4.167 4.320 0.000 0.000 0.217 167 A C 2.385 180.020 177.584 0.085 0.000 1.186 167 A CA 1.853 53.930 52.037 0.066 0.000 0.624 167 A CB -0.966 18.071 19.000 0.063 0.000 0.822 167 A HN 0.548 nan 8.150 nan 0.000 0.444 168 A N -0.204 122.678 122.820 0.104 0.000 1.908 168 A HA 0.093 4.413 4.320 0.000 0.000 0.218 168 A C 2.499 180.123 177.584 0.068 0.000 1.181 168 A CA 2.340 54.430 52.037 0.089 0.000 0.627 168 A CB -1.044 18.008 19.000 0.086 0.000 0.818 168 A HN 1.163 nan 8.150 nan 0.000 0.445 169 A N -0.457 122.398 122.820 0.059 0.000 1.969 169 A HA 0.229 4.549 4.320 0.000 0.000 0.218 169 A C 2.381 179.991 177.584 0.044 0.000 1.169 169 A CA 1.788 53.852 52.037 0.045 0.000 0.635 169 A CB -0.780 18.242 19.000 0.038 0.000 0.810 169 A HN 1.071 nan 8.150 nan 0.000 0.445 170 A N -0.335 122.512 122.820 0.046 0.000 2.066 170 A HA 0.145 4.465 4.320 0.000 0.000 0.218 170 A C 2.060 179.676 177.584 0.054 0.000 1.157 170 A CA 1.771 53.829 52.037 0.036 0.000 0.670 170 A CB -0.602 18.408 19.000 0.017 0.000 0.804 170 A HN 1.149 nan 8.150 nan 0.000 0.453 171 V N -4.246 115.720 119.914 0.087 0.000 3.523 171 V HA 0.577 4.697 4.120 0.000 0.000 0.255 171 V C 1.290 177.452 176.094 0.113 0.000 1.226 171 V CA 0.229 62.618 62.300 0.148 0.000 1.092 171 V CB -1.067 30.900 31.823 0.240 0.000 0.817 171 V HN 0.481 nan 8.190 nan 0.000 0.458 172 A N 0.000 122.864 122.820 0.073 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.066 52.037 0.048 0.000 0.836 172 A CB 0.000 19.023 19.000 0.038 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486