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 1hgx_1_A DATA FIRST_RESID 7 DATA SEQUENCE MDDLERVLYN QDDIQKRIRE LAAELTEFYE DKNPVMICVL TGAVFFYTDL DATA SEQUENCE LKHLDFQLEP DYIICSSXXX XXXXXXLTIS KDLKTNIEGR HVLVVEDIID DATA SEQUENCE TGLTMYQLLN NLQMRKPASL KVCTLCDKDI GKKAYDVPID YCGFVVENRY DATA SEQUENCE IIGYGFDFHN KYRNLPVIGI LKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.312 176.300 0.020 0.000 1.140 7 M CA 0.000 55.337 55.300 0.062 0.000 0.988 7 M CB 0.000 32.633 32.600 0.055 0.000 1.302 8 D N 0.953 121.375 120.400 0.037 0.000 2.347 8 D HA -0.014 4.639 4.640 0.021 0.000 0.215 8 D C 0.158 176.452 176.300 -0.011 0.000 0.976 8 D CA 0.878 54.886 54.000 0.014 0.000 0.884 8 D CB 0.216 41.033 40.800 0.029 0.000 0.915 8 D HN 0.512 nan 8.370 nan 0.000 0.526 9 D N 0.283 120.668 120.400 -0.025 0.000 2.340 9 D HA 0.010 4.662 4.640 0.021 0.000 0.220 9 D C 0.658 176.847 176.300 -0.186 0.000 1.039 9 D CA -0.005 53.937 54.000 -0.096 0.000 0.866 9 D CB 0.839 41.583 40.800 -0.094 0.000 0.913 9 D HN 0.113 nan 8.370 nan 0.000 0.523 10 L N 1.453 122.587 121.223 -0.149 0.000 2.331 10 L HA 0.101 4.453 4.340 0.021 0.000 0.278 10 L C 1.715 178.516 176.870 -0.116 0.000 1.106 10 L CA 0.443 55.192 54.840 -0.152 0.000 0.824 10 L CB 1.516 43.508 42.059 -0.112 0.000 1.142 10 L HN 0.030 nan 8.230 nan 0.000 0.443 11 E N 4.525 124.651 120.200 -0.123 0.000 2.112 11 E HA -0.021 4.342 4.350 0.021 0.000 0.190 11 E C -0.039 176.505 176.600 -0.094 0.000 0.979 11 E CA 0.473 56.812 56.400 -0.101 0.000 0.814 11 E CB 0.571 30.209 29.700 -0.103 0.000 0.762 11 E HN 0.694 nan 8.360 nan 0.000 0.460 12 R N -1.540 118.895 120.500 -0.107 0.000 2.753 12 R HA 0.315 4.668 4.340 0.021 0.000 0.272 12 R C -1.612 174.611 176.300 -0.128 0.000 1.034 12 R CA -0.826 55.209 56.100 -0.108 0.000 0.869 12 R CB 0.855 31.089 30.300 -0.109 0.000 1.264 12 R HN -0.128 nan 8.270 nan 0.000 0.481 13 V N 3.057 122.892 119.914 -0.131 0.000 2.509 13 V HA 0.239 4.372 4.120 0.021 0.000 0.284 13 V C 1.186 177.138 176.094 -0.238 0.000 1.047 13 V CA -0.514 61.695 62.300 -0.151 0.000 0.952 13 V CB 1.386 33.139 31.823 -0.116 0.000 0.988 13 V HN 0.679 nan 8.190 nan 0.000 0.469 14 L N 3.527 124.556 121.223 -0.323 0.000 2.286 14 L HA 0.275 4.627 4.340 0.021 0.000 0.203 14 L C -0.400 175.857 176.870 -1.023 0.000 1.068 14 L CA 0.827 55.294 54.840 -0.623 0.000 0.811 14 L CB 0.169 41.880 42.059 -0.580 0.000 0.989 14 L HN 0.530 nan 8.230 nan 0.000 0.467 15 Y N -0.151 119.992 120.300 -0.261 0.000 2.433 15 Y HA 0.254 4.817 4.550 0.022 0.000 0.337 15 Y C -0.280 175.495 175.900 -0.209 0.000 1.026 15 Y CA -1.934 55.979 58.100 -0.311 0.000 1.037 15 Y CB 0.968 39.040 38.460 -0.647 0.000 1.245 15 Y HN 0.034 nan 8.280 nan 0.000 0.443 16 N N -0.081 118.613 118.700 -0.010 0.000 2.447 16 N HA 0.236 4.988 4.740 0.021 0.000 0.271 16 N C 0.755 176.257 175.510 -0.014 0.000 1.226 16 N CA -0.662 52.380 53.050 -0.015 0.000 0.980 16 N CB 0.655 39.136 38.487 -0.009 0.000 1.206 16 N HN 0.560 nan 8.380 nan 0.000 0.558 17 Q N -0.612 119.181 119.800 -0.011 0.000 2.181 17 Q HA -0.145 4.208 4.340 0.021 0.000 0.205 17 Q C 0.546 176.548 176.000 0.003 0.000 0.980 17 Q CA 1.740 57.531 55.803 -0.020 0.000 0.862 17 Q CB -0.392 28.358 28.738 0.020 0.000 0.905 17 Q HN 0.653 nan 8.270 nan 0.000 0.429 18 D N -0.008 120.407 120.400 0.024 0.000 2.117 18 D HA -0.140 4.512 4.640 0.021 0.000 0.198 18 D C 1.185 177.519 176.300 0.057 0.000 0.982 18 D CA 1.272 55.295 54.000 0.039 0.000 0.828 18 D CB -0.124 40.699 40.800 0.038 0.000 0.967 18 D HN 0.359 nan 8.370 nan 0.000 0.464 19 D N 0.713 121.157 120.400 0.074 0.000 2.097 19 D HA -0.080 4.572 4.640 0.021 0.000 0.195 19 D C 2.392 178.806 176.300 0.189 0.000 0.989 19 D CA 0.380 54.464 54.000 0.140 0.000 0.827 19 D CB -0.251 40.660 40.800 0.184 0.000 0.966 19 D HN 0.272 nan 8.370 nan 0.000 0.456 20 I N 1.081 121.718 120.570 0.113 0.000 2.127 20 I HA -0.278 3.905 4.170 0.021 0.000 0.241 20 I C 2.474 178.630 176.117 0.065 0.000 1.075 20 I CA 1.051 62.415 61.300 0.108 0.000 1.334 20 I CB -0.185 37.686 38.000 -0.215 0.000 1.040 20 I HN -0.079 nan 8.210 nan 0.000 0.405 21 Q N 0.629 120.446 119.800 0.029 0.000 2.170 21 Q HA -0.239 4.114 4.340 0.021 0.000 0.203 21 Q C 2.093 178.096 176.000 0.005 0.000 0.976 21 Q CA 1.431 57.254 55.803 0.033 0.000 0.858 21 Q CB -0.436 28.335 28.738 0.057 0.000 0.907 21 Q HN 0.515 nan 8.270 nan 0.000 0.433 22 K N 0.577 120.993 120.400 0.027 0.000 2.025 22 K HA -0.169 4.163 4.320 0.021 0.000 0.207 22 K C 2.134 178.719 176.600 -0.024 0.000 1.049 22 K CA 1.095 57.389 56.287 0.011 0.000 0.933 22 K CB 0.058 32.583 32.500 0.040 0.000 0.714 22 K HN -0.114 nan 8.250 nan 0.000 0.438 23 R N 1.249 121.737 120.500 -0.021 0.000 2.081 23 R HA -0.011 4.342 4.340 0.021 0.000 0.235 23 R C 2.050 178.289 176.300 -0.100 0.000 1.131 23 R CA 1.509 57.533 56.100 -0.127 0.000 0.960 23 R CB -0.529 29.557 30.300 -0.356 0.000 0.856 23 R HN 0.330 nan 8.270 nan 0.000 0.436 24 I N 0.135 120.676 120.570 -0.048 0.000 2.226 24 I HA -0.297 3.885 4.170 0.021 0.000 0.245 24 I C 2.298 178.283 176.117 -0.219 0.000 1.100 24 I CA 1.435 62.707 61.300 -0.047 0.000 1.374 24 I CB -0.255 37.747 38.000 0.004 0.000 1.057 24 I HN 0.214 nan 8.210 nan 0.000 0.413 25 R N 0.563 120.902 120.500 -0.270 0.000 2.096 25 R HA -0.165 4.188 4.340 0.021 0.000 0.235 25 R C 2.133 178.361 176.300 -0.120 0.000 1.127 25 R CA 1.342 57.277 56.100 -0.275 0.000 0.968 25 R CB -0.249 29.956 30.300 -0.157 0.000 0.861 25 R HN 0.476 nan 8.270 nan 0.000 0.440 26 E N 0.685 120.837 120.200 -0.080 0.000 2.077 26 E HA -0.164 4.198 4.350 0.021 0.000 0.193 26 E C 2.095 178.680 176.600 -0.026 0.000 0.989 26 E CA 0.981 57.357 56.400 -0.040 0.000 0.800 26 E CB -0.076 29.599 29.700 -0.042 0.000 0.746 26 E HN 0.265 nan 8.360 nan 0.000 0.452 27 L N 0.611 121.812 121.223 -0.037 0.000 2.017 27 L HA -0.178 4.174 4.340 0.021 0.000 0.208 27 L C 2.618 179.460 176.870 -0.048 0.000 1.073 27 L CA 0.988 55.819 54.840 -0.016 0.000 0.745 27 L CB -0.490 41.585 42.059 0.026 0.000 0.894 27 L HN 0.157 nan 8.230 nan 0.000 0.432 28 A N 0.014 122.795 122.820 -0.065 0.000 1.940 28 A HA -0.218 4.115 4.320 0.021 0.000 0.219 28 A C 2.506 180.110 177.584 0.033 0.000 1.176 28 A CA 1.868 53.885 52.037 -0.034 0.000 0.631 28 A CB -0.686 18.291 19.000 -0.038 0.000 0.814 28 A HN 0.433 nan 8.150 nan 0.000 0.446 29 A N -0.737 122.097 122.820 0.023 0.000 1.898 29 A HA -0.161 4.172 4.320 0.021 0.000 0.216 29 A C 2.033 179.652 177.584 0.058 0.000 1.181 29 A CA 1.659 53.725 52.037 0.049 0.000 0.620 29 A CB -0.489 18.531 19.000 0.032 0.000 0.819 29 A HN 0.622 nan 8.150 nan 0.000 0.442 30 E N -0.292 119.937 120.200 0.048 0.000 2.072 30 E HA -0.137 4.225 4.350 0.021 0.000 0.191 30 E C 1.986 178.628 176.600 0.071 0.000 0.985 30 E CA 1.015 57.464 56.400 0.082 0.000 0.801 30 E CB -0.181 29.596 29.700 0.128 0.000 0.750 30 E HN 0.648 nan 8.360 nan 0.000 0.452 31 L N 0.224 121.439 121.223 -0.013 0.000 2.046 31 L HA -0.173 4.179 4.340 0.021 0.000 0.208 31 L C 2.614 179.627 176.870 0.239 0.000 1.077 31 L CA 1.332 56.208 54.840 0.059 0.000 0.747 31 L CB -0.615 41.446 42.059 0.002 0.000 0.896 31 L HN 0.153 nan 8.230 nan 0.000 0.432 32 T N -0.978 113.701 114.554 0.209 0.000 2.759 32 T HA -0.249 4.114 4.350 0.021 0.000 0.269 32 T C 1.735 176.412 174.700 -0.037 0.000 1.042 32 T CA 1.584 63.773 62.100 0.148 0.000 1.140 32 T CB -0.161 68.834 68.868 0.211 0.000 0.864 32 T HN 0.252 nan 8.240 nan 0.000 0.455 33 E N 0.229 120.445 120.200 0.028 0.000 2.070 33 E HA -0.145 4.217 4.350 0.021 0.000 0.197 33 E C 1.645 178.228 176.600 -0.029 0.000 1.004 33 E CA 1.378 57.783 56.400 0.009 0.000 0.805 33 E CB -0.312 29.427 29.700 0.065 0.000 0.744 33 E HN 0.554 nan 8.360 nan 0.000 0.451 34 F N -1.495 118.339 119.950 -0.193 0.000 2.317 34 F HA 0.034 4.572 4.527 0.019 0.000 0.293 34 F C 1.200 176.683 175.800 -0.528 0.000 1.085 34 F CA 0.786 58.565 58.000 -0.368 0.000 1.390 34 F CB 0.063 38.795 39.000 -0.448 0.000 1.077 34 F HN 0.044 nan 8.300 nan 0.000 0.517 35 Y N 0.077 120.242 120.300 -0.224 0.000 2.482 35 Y HA 0.109 4.674 4.550 0.025 0.000 0.270 35 Y C 2.147 177.500 175.900 -0.912 0.000 1.152 35 Y CA 0.391 58.232 58.100 -0.432 0.000 1.292 35 Y CB -0.706 37.710 38.460 -0.074 0.000 1.070 35 Y HN 0.148 nan 8.280 nan 0.000 0.528 36 E N 1.057 120.684 120.200 -0.955 0.000 2.086 36 E HA -0.258 4.105 4.350 0.021 0.000 0.200 36 E C 0.937 177.185 176.600 -0.587 0.000 1.012 36 E CA 1.832 57.559 56.400 -1.122 0.000 0.812 36 E CB -0.045 29.323 29.700 -0.553 0.000 0.743 36 E HN 0.551 nan 8.360 nan 0.000 0.453 37 D N -1.176 118.986 120.400 -0.398 0.000 2.388 37 D HA 0.015 4.667 4.640 0.021 0.000 0.221 37 D C 0.704 176.880 176.300 -0.208 0.000 1.133 37 D CA -0.002 53.856 54.000 -0.238 0.000 0.831 37 D CB 0.202 40.883 40.800 -0.198 0.000 0.962 37 D HN 0.113 nan 8.370 nan 0.000 0.502 38 K N 0.496 120.754 120.400 -0.237 0.000 2.353 38 K HA 0.053 4.386 4.320 0.021 0.000 0.195 38 K C 0.310 176.945 176.600 0.058 0.000 1.031 38 K CA -0.229 55.965 56.287 -0.155 0.000 1.079 38 K CB 0.002 32.278 32.500 -0.373 0.000 0.857 38 K HN 0.081 nan 8.250 nan 0.000 0.535 39 N N 2.155 120.900 118.700 0.076 0.000 2.686 39 N HA -0.115 4.637 4.740 0.021 0.000 0.261 39 N C -2.616 172.984 175.510 0.150 0.000 1.001 39 N CA -0.384 52.741 53.050 0.124 0.000 0.764 39 N CB -0.045 38.493 38.487 0.086 0.000 0.898 39 N HN 0.088 nan 8.380 nan 0.000 0.544 40 P HA 0.141 nan 4.420 nan 0.000 0.276 40 P C -0.322 177.019 177.300 0.069 0.000 1.252 40 P CA -0.366 62.833 63.100 0.166 0.000 0.802 40 P CB 1.166 32.948 31.700 0.137 0.000 1.035 41 V N 3.508 123.451 119.914 0.049 0.000 2.364 41 V HA 0.198 4.331 4.120 0.021 0.000 0.272 41 V C 0.732 176.806 176.094 -0.033 0.000 1.036 41 V CA -0.182 62.120 62.300 0.004 0.000 0.880 41 V CB 0.450 32.277 31.823 0.007 0.000 0.991 41 V HN 0.461 nan 8.190 nan 0.000 0.460 42 M N 6.561 126.129 119.600 -0.052 0.000 2.063 42 M HA 0.496 4.988 4.480 0.021 0.000 0.348 42 M C -0.541 175.747 176.300 -0.020 0.000 1.180 42 M CA -0.077 55.202 55.300 -0.036 0.000 1.059 42 M CB 1.055 33.627 32.600 -0.046 0.000 1.544 42 M HN 0.390 nan 8.290 nan 0.000 0.447 43 I N 2.567 123.095 120.570 -0.070 0.000 2.342 43 I HA 0.210 4.393 4.170 0.021 0.000 0.291 43 I C 0.047 175.986 176.117 -0.297 0.000 1.010 43 I CA -0.449 60.730 61.300 -0.201 0.000 1.308 43 I CB 1.386 39.317 38.000 -0.114 0.000 1.400 43 I HN 0.683 nan 8.210 nan 0.000 0.488 44 C N 7.775 126.677 119.300 -0.664 0.000 2.295 44 C HA 0.511 4.983 4.460 0.021 0.000 0.331 44 C C 0.251 175.082 174.990 -0.264 0.000 1.280 44 C CA -0.420 58.178 59.018 -0.700 0.000 1.746 44 C CB 0.283 27.159 27.740 -1.440 0.000 2.328 44 C HN 0.566 nan 8.230 nan 0.000 0.521 45 V N 8.864 128.709 119.914 -0.114 0.000 2.356 45 V HA 0.207 4.339 4.120 0.021 0.000 0.258 45 V C 0.485 176.579 176.094 -0.001 0.000 1.065 45 V CA 0.066 62.349 62.300 -0.027 0.000 0.935 45 V CB 0.136 31.966 31.823 0.013 0.000 1.061 45 V HN 0.775 nan 8.190 nan 0.000 0.484 46 L N 4.099 125.332 121.223 0.016 0.000 2.452 46 L HA 0.233 4.585 4.340 0.021 0.000 0.267 46 L C 1.513 178.400 176.870 0.029 0.000 1.188 46 L CA 0.202 55.057 54.840 0.025 0.000 0.821 46 L CB 0.680 42.752 42.059 0.022 0.000 1.102 46 L HN 0.580 nan 8.230 nan 0.000 0.470 47 T N 0.337 114.911 114.554 0.033 0.000 3.042 47 T HA -0.000 4.362 4.350 0.021 0.000 0.245 47 T C 1.786 176.511 174.700 0.042 0.000 1.029 47 T CA 0.636 62.760 62.100 0.040 0.000 1.120 47 T CB 0.044 68.941 68.868 0.048 0.000 0.917 47 T HN 0.906 nan 8.240 nan 0.000 0.467 48 G N 1.831 110.632 108.800 0.001 0.000 2.597 48 G HA2 -0.258 3.715 3.960 0.021 0.000 0.222 48 G HA3 -0.258 3.715 3.960 0.021 0.000 0.222 48 G C 1.635 176.446 174.900 -0.148 0.000 1.135 48 G CA 1.181 46.212 45.100 -0.114 0.000 0.759 48 G HN 0.602 nan 8.290 nan 0.000 0.595 49 A N -0.468 122.340 122.820 -0.020 0.000 2.206 49 A HA 0.334 4.666 4.320 0.021 0.000 0.211 49 A C 2.392 180.078 177.584 0.170 0.000 1.158 49 A CA 1.218 53.309 52.037 0.090 0.000 0.761 49 A CB -0.270 18.811 19.000 0.136 0.000 0.801 49 A HN 0.393 nan 8.150 nan 0.000 0.473 50 V N -0.957 119.045 119.914 0.147 0.000 2.392 50 V HA -0.240 3.893 4.120 0.021 0.000 0.249 50 V C 2.158 178.363 176.094 0.185 0.000 1.059 50 V CA 2.213 64.617 62.300 0.173 0.000 1.051 50 V CB -0.741 31.144 31.823 0.104 0.000 0.658 50 V HN 0.584 nan 8.190 nan 0.000 0.455 51 F N -0.548 119.331 119.950 -0.119 0.000 2.084 51 F HA -0.087 4.454 4.527 0.022 0.000 0.296 51 F C 2.106 177.861 175.800 -0.075 0.000 1.111 51 F CA 2.023 59.883 58.000 -0.232 0.000 1.224 51 F CB -1.274 37.312 39.000 -0.691 0.000 0.991 51 F HN 0.291 nan 8.300 nan 0.000 0.471 52 F N -0.219 119.718 119.950 -0.021 0.000 2.126 52 F HA -0.289 4.254 4.527 0.026 0.000 0.299 52 F C 2.448 178.358 175.800 0.184 0.000 1.096 52 F CA 1.361 59.468 58.000 0.178 0.000 1.255 52 F CB -1.287 37.810 39.000 0.162 0.000 0.997 52 F HN 0.078 nan 8.300 nan 0.000 0.479 53 Y N 1.381 121.630 120.300 -0.084 0.000 2.114 53 Y HA -0.246 4.309 4.550 0.009 0.000 0.284 53 Y C 2.927 178.738 175.900 -0.149 0.000 1.143 53 Y CA 3.053 61.020 58.100 -0.221 0.000 1.135 53 Y CB -1.006 37.404 38.460 -0.082 0.000 0.980 53 Y HN 0.214 nan 8.280 nan 0.000 0.499 54 T N -2.569 112.010 114.554 0.042 0.000 2.788 54 T HA -0.167 4.196 4.350 0.021 0.000 0.268 54 T C 1.586 176.242 174.700 -0.074 0.000 1.044 54 T CA 1.543 63.604 62.100 -0.065 0.000 1.139 54 T CB -0.522 68.336 68.868 -0.016 0.000 0.867 54 T HN 0.274 nan 8.240 nan 0.000 0.454 55 D N 1.130 121.550 120.400 0.034 0.000 2.144 55 D HA 0.058 4.710 4.640 0.021 0.000 0.200 55 D C 2.116 178.494 176.300 0.130 0.000 0.978 55 D CA 0.589 54.673 54.000 0.140 0.000 0.833 55 D CB -0.324 40.664 40.800 0.314 0.000 0.961 55 D HN 0.356 nan 8.370 nan 0.000 0.470 56 L N -0.114 121.060 121.223 -0.080 0.000 2.027 56 L HA -0.166 4.186 4.340 0.021 0.000 0.206 56 L C 2.193 178.959 176.870 -0.174 0.000 1.074 56 L CA 0.504 55.240 54.840 -0.173 0.000 0.745 56 L CB -0.213 41.569 42.059 -0.461 0.000 0.898 56 L HN 0.065 nan 8.230 nan 0.000 0.433 57 L N -0.107 120.915 121.223 -0.335 0.000 2.187 57 L HA -0.218 4.135 4.340 0.021 0.000 0.213 57 L C 2.290 179.006 176.870 -0.257 0.000 1.100 57 L CA 1.647 56.265 54.840 -0.371 0.000 0.765 57 L CB -0.672 41.103 42.059 -0.474 0.000 0.904 57 L HN 0.137 nan 8.230 nan 0.000 0.437 58 K N -1.585 118.703 120.400 -0.187 0.000 2.439 58 K HA -0.084 4.248 4.320 0.021 0.000 0.197 58 K C 1.018 177.376 176.600 -0.404 0.000 1.041 58 K CA 0.759 56.888 56.287 -0.262 0.000 0.970 58 K CB -0.075 32.270 32.500 -0.259 0.000 0.773 58 K HN 0.453 nan 8.250 nan 0.000 0.479 59 H N -1.067 117.915 119.070 -0.146 0.000 2.755 59 H HA 0.152 4.720 4.556 0.020 0.000 0.273 59 H C -0.865 174.373 175.328 -0.150 0.000 1.055 59 H CA -0.292 55.689 56.048 -0.112 0.000 1.191 59 H CB 0.558 30.275 29.762 -0.075 0.000 1.536 59 H HN -0.134 nan 8.280 nan 0.000 0.529 60 L N 1.557 122.665 121.223 -0.192 0.000 2.259 60 L HA 0.157 4.509 4.340 0.021 0.000 0.288 60 L C 0.124 176.719 176.870 -0.457 0.000 1.051 60 L CA -0.416 54.172 54.840 -0.418 0.000 0.824 60 L CB 0.893 42.520 42.059 -0.720 0.000 1.206 60 L HN 0.124 nan 8.230 nan 0.000 0.429 61 D N 4.123 124.393 120.400 -0.217 0.000 3.060 61 D HA 0.260 4.912 4.640 0.021 0.000 0.245 61 D C -0.764 175.571 176.300 0.058 0.000 1.274 61 D CA 0.134 54.087 54.000 -0.079 0.000 0.864 61 D CB -0.369 40.444 40.800 0.022 0.000 1.073 61 D HN 0.202 nan 8.370 nan 0.000 0.473 62 F N -1.983 117.947 119.950 -0.034 0.000 2.711 62 F HA 0.406 4.943 4.527 0.016 0.000 0.313 62 F C -0.466 175.314 175.800 -0.033 0.000 1.141 62 F CA -1.490 56.493 58.000 -0.028 0.000 0.941 62 F CB 0.743 39.731 39.000 -0.019 0.000 1.349 62 F HN -0.287 nan 8.300 nan 0.000 0.464 63 Q N 1.964 121.909 119.800 0.241 0.000 2.289 63 Q HA 0.527 4.879 4.340 0.021 0.000 0.273 63 Q C -1.414 174.696 176.000 0.184 0.000 1.029 63 Q CA -0.265 55.614 55.803 0.126 0.000 0.896 63 Q CB 0.790 29.587 28.738 0.099 0.000 1.182 63 Q HN 0.705 nan 8.270 nan 0.000 0.385 64 L N 0.694 121.946 121.223 0.048 0.000 2.540 64 L HA 0.625 4.977 4.340 0.021 0.000 0.256 64 L C -1.361 175.505 176.870 -0.007 0.000 1.001 64 L CA -0.903 53.961 54.840 0.040 0.000 0.843 64 L CB 2.055 44.082 42.059 -0.052 0.000 1.436 64 L HN 0.556 nan 8.230 nan 0.000 0.410 65 E N 1.441 121.641 120.200 0.001 0.000 2.145 65 E HA 0.593 4.955 4.350 0.021 0.000 0.262 65 E C -2.580 174.007 176.600 -0.022 0.000 0.883 65 E CA -1.936 54.462 56.400 -0.003 0.000 0.748 65 E CB 1.749 31.456 29.700 0.012 0.000 1.140 65 E HN 0.563 nan 8.360 nan 0.000 0.417 66 P HA 0.258 nan 4.420 nan 0.000 0.277 66 P C -1.192 176.017 177.300 -0.152 0.000 1.240 66 P CA -0.241 62.831 63.100 -0.047 0.000 0.798 66 P CB 0.836 32.575 31.700 0.066 0.000 0.979 67 D N 0.425 120.572 120.400 -0.421 0.000 2.609 67 D HA 0.408 5.060 4.640 0.021 0.000 0.239 67 D C -1.579 174.236 176.300 -0.809 0.000 1.229 67 D CA -0.256 53.519 54.000 -0.375 0.000 0.808 67 D CB 1.289 42.001 40.800 -0.147 0.000 1.448 67 D HN 0.162 nan 8.370 nan 0.000 0.433 68 Y N 0.112 120.358 120.300 -0.089 0.000 2.545 68 Y HA 0.649 5.201 4.550 0.003 0.000 0.348 68 Y C -0.370 175.480 175.900 -0.084 0.000 1.002 68 Y CA -0.922 57.101 58.100 -0.129 0.000 1.039 68 Y CB 2.219 40.603 38.460 -0.126 0.000 1.271 68 Y HN 0.239 nan 8.280 nan 0.000 0.467 69 I N 3.113 123.713 120.570 0.051 0.000 2.722 69 I HA 0.574 4.756 4.170 0.021 0.000 0.295 69 I C -1.700 174.434 176.117 0.029 0.000 1.161 69 I CA -0.817 60.499 61.300 0.027 0.000 1.032 69 I CB 1.734 39.731 38.000 -0.005 0.000 1.244 69 I HN 0.580 nan 8.210 nan 0.000 0.421 70 I N 7.472 128.056 120.570 0.024 0.000 2.410 70 I HA 0.456 4.639 4.170 0.021 0.000 0.286 70 I C -0.629 175.498 176.117 0.017 0.000 1.009 70 I CA -0.442 60.870 61.300 0.020 0.000 1.111 70 I CB 1.277 39.286 38.000 0.015 0.000 1.262 70 I HN 0.664 nan 8.210 nan 0.000 0.443 71 C N 2.785 122.096 119.300 0.019 0.000 3.332 71 C HA 0.972 5.444 4.460 0.021 0.000 0.329 71 C C -0.450 174.555 174.990 0.025 0.000 1.434 71 C CA -0.744 58.285 59.018 0.018 0.000 1.314 71 C CB 1.482 29.230 27.740 0.013 0.000 1.664 71 C HN 0.834 nan 8.230 nan 0.000 0.457 72 S N 0.268 115.983 115.700 0.024 0.000 2.543 72 S HA 0.771 5.253 4.470 0.021 0.000 0.274 72 S C -0.990 173.625 174.600 0.026 0.000 1.149 72 S CA -0.288 57.930 58.200 0.031 0.000 0.866 72 S CB 1.139 64.360 63.200 0.035 0.000 1.111 72 S HN 1.185 nan 8.310 nan 0.000 0.457 84 T N 5.937 120.497 114.554 0.010 0.000 2.767 84 T HA 0.580 4.942 4.350 0.021 0.000 0.288 84 T C 0.199 174.904 174.700 0.009 0.000 0.963 84 T CA -0.162 61.943 62.100 0.010 0.000 1.019 84 T CB 1.308 70.183 68.868 0.012 0.000 0.923 84 T HN 0.389 nan 8.240 nan 0.000 0.468 85 I N 2.822 123.396 120.570 0.006 0.000 2.330 85 I HA 0.186 4.368 4.170 0.021 0.000 0.286 85 I C 1.080 177.201 176.117 0.007 0.000 1.025 85 I CA -0.367 60.937 61.300 0.006 0.000 1.197 85 I CB 1.451 39.453 38.000 0.003 0.000 1.358 85 I HN 0.642 nan 8.210 nan 0.000 0.467 86 S N 3.868 119.573 115.700 0.008 0.000 2.414 86 S HA 0.019 4.502 4.470 0.021 0.000 0.227 86 S C 0.868 175.472 174.600 0.006 0.000 1.022 86 S CA 0.864 59.069 58.200 0.007 0.000 0.958 86 S CB 0.039 63.244 63.200 0.007 0.000 0.797 86 S HN 0.513 nan 8.310 nan 0.000 0.493 87 K N 1.938 122.343 120.400 0.009 0.000 2.613 87 K HA 0.279 4.612 4.320 0.021 0.000 0.248 87 K C -1.997 174.612 176.600 0.016 0.000 0.959 87 K CA -0.255 56.039 56.287 0.012 0.000 0.855 87 K CB 1.482 33.990 32.500 0.013 0.000 1.143 87 K HN -0.032 nan 8.250 nan 0.000 0.437 88 D N 2.645 123.053 120.400 0.013 0.000 2.387 88 D HA 0.325 4.977 4.640 0.021 0.000 0.251 88 D C 0.374 176.683 176.300 0.016 0.000 1.141 88 D CA -0.444 53.562 54.000 0.010 0.000 0.987 88 D CB 0.969 41.772 40.800 0.005 0.000 1.116 88 D HN 0.467 nan 8.370 nan 0.000 0.491 89 L N 0.825 122.053 121.223 0.009 0.000 2.483 89 L HA 0.152 4.505 4.340 0.021 0.000 0.275 89 L C 1.826 178.704 176.870 0.014 0.000 1.220 89 L CA 0.045 54.890 54.840 0.008 0.000 0.833 89 L CB 0.102 42.158 42.059 -0.006 0.000 1.102 89 L HN 0.537 nan 8.230 nan 0.000 0.490 90 K N 1.531 121.944 120.400 0.022 0.000 2.242 90 K HA 0.085 4.417 4.320 0.021 0.000 0.200 90 K C 0.910 177.518 176.600 0.014 0.000 1.050 90 K CA 0.636 56.936 56.287 0.022 0.000 0.981 90 K CB -0.390 32.131 32.500 0.036 0.000 0.795 90 K HN 0.695 nan 8.250 nan 0.000 0.477 91 T N 1.971 116.530 114.554 0.009 0.000 2.869 91 T HA 0.202 4.564 4.350 0.021 0.000 0.295 91 T C -0.250 174.450 174.700 0.001 0.000 0.987 91 T CA -0.559 61.544 62.100 0.005 0.000 1.109 91 T CB 0.902 69.771 68.868 0.001 0.000 0.932 91 T HN 0.427 nan 8.240 nan 0.000 0.518 92 N N 2.901 121.602 118.700 0.002 0.000 2.401 92 N HA 0.089 4.841 4.740 0.021 0.000 0.255 92 N C 0.849 176.357 175.510 -0.003 0.000 1.110 92 N CA -0.850 52.199 53.050 -0.001 0.000 0.949 92 N CB 0.185 38.672 38.487 -0.001 0.000 1.110 92 N HN 0.722 nan 8.380 nan 0.000 0.490 93 I N -0.187 120.380 120.570 -0.005 0.000 3.735 93 I HA 0.238 4.421 4.170 0.021 0.000 0.310 93 I C 0.517 176.625 176.117 -0.015 0.000 1.270 93 I CA -0.366 60.931 61.300 -0.006 0.000 1.207 93 I CB -0.235 37.764 38.000 -0.002 0.000 1.013 93 I HN 0.440 nan 8.210 nan 0.000 0.452 94 E N 2.527 122.717 120.200 -0.015 0.000 2.493 94 E HA 0.150 4.513 4.350 0.021 0.000 0.255 94 E C 1.332 177.912 176.600 -0.033 0.000 0.999 94 E CA 0.899 57.286 56.400 -0.022 0.000 0.934 94 E CB 0.222 29.913 29.700 -0.015 0.000 0.940 94 E HN 0.604 nan 8.360 nan 0.000 0.473 95 G N 4.368 113.137 108.800 -0.053 0.000 2.168 95 G HA2 -0.268 3.704 3.960 0.021 0.000 0.263 95 G HA3 -0.268 3.704 3.960 0.021 0.000 0.263 95 G C 0.154 174.976 174.900 -0.130 0.000 0.977 95 G CA 0.261 45.312 45.100 -0.082 0.000 0.659 95 G HN 0.494 nan 8.290 nan 0.000 0.533 96 R N 0.142 120.579 120.500 -0.105 0.000 2.643 96 R HA 0.460 4.813 4.340 0.021 0.000 0.272 96 R C -0.206 176.011 176.300 -0.137 0.000 0.995 96 R CA -0.734 55.312 56.100 -0.090 0.000 1.032 96 R CB 0.547 30.844 30.300 -0.005 0.000 1.126 96 R HN 0.394 nan 8.270 nan 0.000 0.505 97 H N 0.937 120.071 119.070 0.106 0.000 2.668 97 H HA 0.250 4.816 4.556 0.017 0.000 0.303 97 H C -0.302 175.145 175.328 0.198 0.000 1.074 97 H CA -0.196 55.969 56.048 0.194 0.000 1.406 97 H CB 1.105 31.012 29.762 0.241 0.000 1.442 97 H HN 0.057 nan 8.280 nan 0.000 0.482 98 V N 5.453 125.533 119.914 0.276 0.000 2.555 98 V HA 0.192 4.324 4.120 0.021 0.000 0.302 98 V C -0.245 175.959 176.094 0.183 0.000 1.038 98 V CA -0.824 61.574 62.300 0.164 0.000 0.887 98 V CB 2.269 34.146 31.823 0.090 0.000 0.991 98 V HN 0.415 nan 8.190 nan 0.000 0.434 99 L N 5.605 126.861 121.223 0.055 0.000 2.362 99 L HA 0.723 5.075 4.340 0.021 0.000 0.275 99 L C -0.632 176.259 176.870 0.035 0.000 0.998 99 L CA -0.125 54.742 54.840 0.044 0.000 0.820 99 L CB 2.008 43.956 42.059 -0.186 0.000 1.270 99 L HN 0.442 nan 8.230 nan 0.000 0.415 100 V N 5.819 125.781 119.914 0.080 0.000 2.370 100 V HA 0.435 4.567 4.120 0.021 0.000 0.279 100 V C -0.336 175.818 176.094 0.100 0.000 1.029 100 V CA -0.625 61.712 62.300 0.062 0.000 0.870 100 V CB 1.585 33.446 31.823 0.064 0.000 0.984 100 V HN 0.519 nan 8.190 nan 0.000 0.451 101 V N 4.642 124.607 119.914 0.085 0.000 2.328 101 V HA 0.484 4.617 4.120 0.021 0.000 0.278 101 V C -0.060 176.137 176.094 0.171 0.000 1.021 101 V CA -0.399 61.996 62.300 0.159 0.000 0.838 101 V CB 1.378 33.307 31.823 0.178 0.000 0.999 101 V HN 0.961 nan 8.190 nan 0.000 0.447 102 E N 2.913 123.257 120.200 0.240 0.000 2.281 102 E HA 0.411 4.773 4.350 0.021 0.000 0.262 102 E C 0.332 177.071 176.600 0.232 0.000 0.933 102 E CA -0.543 55.973 56.400 0.194 0.000 0.809 102 E CB 1.837 31.627 29.700 0.150 0.000 1.242 102 E HN 0.626 nan 8.360 nan 0.000 0.418 103 D N 2.352 122.846 120.400 0.155 0.000 2.144 103 D HA 0.082 4.734 4.640 0.021 0.000 0.207 103 D C 0.568 177.035 176.300 0.278 0.000 0.970 103 D CA 0.629 54.689 54.000 0.101 0.000 0.853 103 D CB 0.314 41.041 40.800 -0.122 0.000 1.007 103 D HN 0.338 nan 8.370 nan 0.000 0.469 104 I N -0.713 120.032 120.570 0.292 0.000 2.775 104 I HA 0.350 4.532 4.170 0.021 0.000 0.295 104 I C -1.693 174.508 176.117 0.141 0.000 1.287 104 I CA -1.016 60.422 61.300 0.230 0.000 1.029 104 I CB 2.311 40.433 38.000 0.203 0.000 1.282 104 I HN -0.164 nan 8.210 nan 0.000 0.426 105 I N 6.946 127.577 120.570 0.103 0.000 2.330 105 I HA 0.258 4.440 4.170 0.021 0.000 0.289 105 I C -0.012 176.146 176.117 0.067 0.000 1.001 105 I CA -0.231 61.123 61.300 0.090 0.000 1.193 105 I CB 1.433 39.489 38.000 0.092 0.000 1.345 105 I HN 0.638 nan 8.210 nan 0.000 0.461 106 D N 2.980 123.421 120.400 0.068 0.000 2.541 106 D HA -0.057 4.595 4.640 0.021 0.000 0.261 106 D C 1.848 178.191 176.300 0.071 0.000 1.415 106 D CA 1.417 55.449 54.000 0.054 0.000 1.059 106 D CB 0.200 41.031 40.800 0.052 0.000 0.971 106 D HN 0.513 nan 8.370 nan 0.000 0.308 107 T N -2.834 111.776 114.554 0.093 0.000 3.067 107 T HA 0.285 4.647 4.350 0.021 0.000 0.261 107 T C 1.563 176.378 174.700 0.192 0.000 1.110 107 T CA 1.220 63.393 62.100 0.122 0.000 1.113 107 T CB 0.236 69.189 68.868 0.141 0.000 0.917 107 T HN 0.471 nan 8.240 nan 0.000 0.499 108 G N 0.772 109.672 108.800 0.167 0.000 2.195 108 G HA2 -0.272 3.700 3.960 0.021 0.000 0.246 108 G HA3 -0.272 3.700 3.960 0.021 0.000 0.246 108 G C 0.564 175.537 174.900 0.122 0.000 0.984 108 G CA 0.368 45.579 45.100 0.186 0.000 0.633 108 G HN 0.584 nan 8.290 nan 0.000 0.525 109 L N 1.431 122.689 121.223 0.058 0.000 1.989 109 L HA 0.053 4.406 4.340 0.021 0.000 0.211 109 L C 2.802 179.599 176.870 -0.121 0.000 1.071 109 L CA 3.602 58.284 54.840 -0.264 0.000 0.749 109 L CB -1.137 40.867 42.059 -0.091 0.000 0.890 109 L HN 0.301 nan 8.230 nan 0.000 0.431 110 T N -0.409 114.138 114.554 -0.012 0.000 2.635 110 T HA -0.287 4.076 4.350 0.021 0.000 0.267 110 T C 1.835 176.545 174.700 0.017 0.000 1.040 110 T CA 2.167 64.273 62.100 0.011 0.000 1.156 110 T CB -0.399 68.493 68.868 0.040 0.000 0.863 110 T HN 0.321 nan 8.240 nan 0.000 0.430 111 M N 0.378 120.005 119.600 0.046 0.000 2.175 111 M HA 0.010 4.502 4.480 0.021 0.000 0.264 111 M C 1.904 178.231 176.300 0.045 0.000 1.063 111 M CA 1.211 56.543 55.300 0.053 0.000 1.119 111 M CB -0.797 31.852 32.600 0.083 0.000 1.377 111 M HN 0.372 nan 8.290 nan 0.000 0.415 112 Y N 0.505 120.757 120.300 -0.081 0.000 2.181 112 Y HA -0.269 4.295 4.550 0.022 0.000 0.288 112 Y C 2.072 177.907 175.900 -0.107 0.000 1.146 112 Y CA 2.221 60.260 58.100 -0.102 0.000 1.164 112 Y CB -0.286 38.036 38.460 -0.230 0.000 0.982 112 Y HN 0.397 nan 8.280 nan 0.000 0.515 113 Q N -0.228 119.522 119.800 -0.085 0.000 2.123 113 Q HA -0.148 4.204 4.340 0.021 0.000 0.199 113 Q C 2.392 178.322 176.000 -0.117 0.000 0.966 113 Q CA 1.351 57.081 55.803 -0.122 0.000 0.845 113 Q CB -0.176 28.537 28.738 -0.042 0.000 0.907 113 Q HN 0.525 nan 8.270 nan 0.000 0.439 114 L N 0.714 121.895 121.223 -0.071 0.000 2.017 114 L HA -0.182 4.170 4.340 0.021 0.000 0.208 114 L C 2.209 179.039 176.870 -0.067 0.000 1.073 114 L CA 1.101 55.912 54.840 -0.048 0.000 0.745 114 L CB -0.191 41.860 42.059 -0.015 0.000 0.894 114 L HN 0.313 nan 8.230 nan 0.000 0.432 115 L N -0.405 120.765 121.223 -0.089 0.000 2.046 115 L HA -0.251 4.101 4.340 0.021 0.000 0.208 115 L C 2.320 179.110 176.870 -0.132 0.000 1.077 115 L CA 1.062 55.848 54.840 -0.091 0.000 0.747 115 L CB -0.702 41.307 42.059 -0.083 0.000 0.896 115 L HN 0.382 nan 8.230 nan 0.000 0.432 116 N N 0.074 118.639 118.700 -0.224 0.000 2.120 116 N HA -0.207 4.546 4.740 0.021 0.000 0.188 116 N C 1.667 177.107 175.510 -0.116 0.000 1.024 116 N CA 1.153 54.077 53.050 -0.211 0.000 0.852 116 N CB -0.559 37.747 38.487 -0.302 0.000 1.003 116 N HN 0.367 nan 8.380 nan 0.000 0.424 117 N N 1.417 120.059 118.700 -0.096 0.000 2.084 117 N HA -0.094 4.658 4.740 0.021 0.000 0.190 117 N C 1.756 177.240 175.510 -0.043 0.000 1.030 117 N CA 0.833 53.849 53.050 -0.057 0.000 0.849 117 N CB -0.150 38.311 38.487 -0.044 0.000 1.012 117 N HN 0.214 nan 8.380 nan 0.000 0.423 118 L N 0.550 121.749 121.223 -0.041 0.000 2.093 118 L HA -0.110 4.243 4.340 0.021 0.000 0.208 118 L C 2.625 179.482 176.870 -0.022 0.000 1.085 118 L CA 0.863 55.688 54.840 -0.025 0.000 0.755 118 L CB -0.459 41.592 42.059 -0.015 0.000 0.904 118 L HN 0.211 nan 8.230 nan 0.000 0.435 119 Q N 0.223 120.004 119.800 -0.032 0.000 2.226 119 Q HA -0.157 4.195 4.340 0.021 0.000 0.204 119 Q C 2.154 178.140 176.000 -0.022 0.000 0.975 119 Q CA 1.555 57.343 55.803 -0.025 0.000 0.866 119 Q CB -0.139 28.577 28.738 -0.036 0.000 0.915 119 Q HN 0.426 nan 8.270 nan 0.000 0.440 120 M N -0.650 118.934 119.600 -0.027 0.000 2.374 120 M HA -0.086 4.407 4.480 0.021 0.000 0.264 120 M C 1.282 177.572 176.300 -0.015 0.000 1.067 120 M CA 1.127 56.415 55.300 -0.021 0.000 1.103 120 M CB 0.051 32.638 32.600 -0.023 0.000 1.402 120 M HN 0.094 nan 8.290 nan 0.000 0.444 121 R N 0.602 121.093 120.500 -0.015 0.000 2.313 121 R HA 0.071 4.423 4.340 0.021 0.000 0.199 121 R C -0.045 176.247 176.300 -0.013 0.000 0.958 121 R CA 0.173 56.266 56.100 -0.012 0.000 1.047 121 R CB -0.113 30.180 30.300 -0.011 0.000 0.955 121 R HN 0.255 nan 8.270 nan 0.000 0.481 122 K N 0.541 120.933 120.400 -0.013 0.000 3.239 122 K HA -0.100 4.233 4.320 0.021 0.000 0.270 122 K C -2.510 174.077 176.600 -0.022 0.000 1.049 122 K CA 0.086 56.364 56.287 -0.015 0.000 0.769 122 K CB -1.076 31.415 32.500 -0.014 0.000 1.305 122 K HN 0.284 nan 8.250 nan 0.000 0.469 123 P HA 0.022 nan 4.420 nan 0.000 0.274 123 P C 0.598 177.865 177.300 -0.054 0.000 1.237 123 P CA 0.184 63.266 63.100 -0.030 0.000 0.793 123 P CB 1.203 32.904 31.700 0.002 0.000 0.977 124 A N 2.157 124.894 122.820 -0.139 0.000 1.930 124 A HA 0.022 4.355 4.320 0.021 0.000 0.217 124 A C 1.060 178.607 177.584 -0.062 0.000 1.175 124 A CA 1.734 53.650 52.037 -0.202 0.000 0.627 124 A CB -0.811 17.845 19.000 -0.574 0.000 0.815 124 A HN 0.763 nan 8.150 nan 0.000 0.443 125 S N -2.410 113.303 115.700 0.022 0.000 2.570 125 S HA 0.638 5.120 4.470 0.021 0.000 0.270 125 S C -1.356 173.361 174.600 0.194 0.000 1.149 125 S CA -0.662 57.656 58.200 0.196 0.000 0.837 125 S CB 1.516 64.990 63.200 0.456 0.000 1.124 125 S HN 0.951 nan 8.310 nan 0.000 0.465 126 L N 1.055 122.379 121.223 0.169 0.000 2.528 126 L HA 0.703 5.055 4.340 0.021 0.000 0.267 126 L C -1.294 175.660 176.870 0.139 0.000 0.961 126 L CA -0.129 54.798 54.840 0.145 0.000 0.866 126 L CB 1.444 43.549 42.059 0.078 0.000 1.248 126 L HN 0.939 nan 8.230 nan 0.000 0.404 127 K N 3.311 123.826 120.400 0.193 0.000 2.444 127 K HA 0.851 5.184 4.320 0.021 0.000 0.252 127 K C -1.572 175.142 176.600 0.191 0.000 0.993 127 K CA -1.039 55.355 56.287 0.178 0.000 0.847 127 K CB 2.912 35.571 32.500 0.265 0.000 1.340 127 K HN 0.315 nan 8.250 nan 0.000 0.446 128 V N 0.847 120.864 119.914 0.171 0.000 2.604 128 V HA 0.339 4.471 4.120 0.021 0.000 0.305 128 V C -1.029 175.228 176.094 0.273 0.000 1.043 128 V CA -0.825 61.583 62.300 0.180 0.000 0.888 128 V CB 1.582 33.475 31.823 0.117 0.000 0.995 128 V HN 0.907 nan 8.190 nan 0.000 0.429 129 C N 4.302 123.778 119.300 0.293 0.000 2.344 129 C HA 0.757 5.229 4.460 0.021 0.000 0.326 129 C C 0.122 175.327 174.990 0.358 0.000 1.201 129 C CA -0.097 59.142 59.018 0.367 0.000 1.410 129 C CB 0.382 28.305 27.740 0.305 0.000 2.070 129 C HN 0.997 nan 8.230 nan 0.000 0.445 130 T N 5.251 119.982 114.554 0.296 0.000 2.856 130 T HA 0.323 4.685 4.350 0.021 0.000 0.283 130 T C 0.863 175.589 174.700 0.043 0.000 1.008 130 T CA -0.579 61.653 62.100 0.221 0.000 0.997 130 T CB 1.196 70.151 68.868 0.145 0.000 0.992 130 T HN 0.779 nan 8.240 nan 0.000 0.454 131 L N 2.583 123.669 121.223 -0.228 0.000 2.027 131 L HA 0.197 4.550 4.340 0.021 0.000 0.206 131 L C 0.209 177.004 176.870 -0.125 0.000 1.074 131 L CA 1.336 55.778 54.840 -0.662 0.000 0.745 131 L CB 0.052 41.651 42.059 -0.765 0.000 0.898 131 L HN 0.625 nan 8.230 nan 0.000 0.433 132 C N -0.621 118.719 119.300 0.066 0.000 2.802 132 C HA 0.484 4.956 4.460 0.021 0.000 0.307 132 C C -0.552 174.492 174.990 0.090 0.000 1.222 132 C CA -1.078 58.013 59.018 0.122 0.000 1.580 132 C CB 1.689 29.523 27.740 0.156 0.000 2.119 132 C HN 0.332 nan 8.230 nan 0.000 0.479 133 D N 1.474 121.917 120.400 0.072 0.000 2.505 133 D HA 0.239 4.891 4.640 0.021 0.000 0.250 133 D C -0.598 175.725 176.300 0.039 0.000 1.164 133 D CA -0.246 53.788 54.000 0.056 0.000 0.870 133 D CB 0.850 41.680 40.800 0.051 0.000 1.160 133 D HN 0.473 nan 8.370 nan 0.000 0.549 134 K N 3.091 123.502 120.400 0.018 0.000 2.349 134 K HA 0.106 4.439 4.320 0.021 0.000 0.288 134 K C -0.526 176.080 176.600 0.010 0.000 1.058 134 K CA -0.474 55.811 56.287 -0.004 0.000 0.953 134 K CB 0.573 33.056 32.500 -0.028 0.000 0.997 134 K HN 0.299 nan 8.250 nan 0.000 0.477 135 D N 5.606 126.011 120.400 0.008 0.000 2.402 135 D HA 0.032 4.684 4.640 0.021 0.000 0.235 135 D C 0.561 176.863 176.300 0.003 0.000 1.226 135 D CA -0.212 53.794 54.000 0.010 0.000 0.918 135 D CB 0.141 40.949 40.800 0.013 0.000 1.043 135 D HN 0.592 nan 8.370 nan 0.000 0.506 136 I N 0.757 121.330 120.570 0.005 0.000 4.009 136 I HA 0.510 4.692 4.170 0.021 0.000 0.331 136 I C 0.954 177.071 176.117 -0.001 0.000 1.462 136 I CA -0.365 60.936 61.300 0.002 0.000 1.117 136 I CB 0.142 38.147 38.000 0.008 0.000 1.091 136 I HN 0.411 nan 8.210 nan 0.000 0.410 137 G N 1.911 110.711 108.800 -0.000 0.000 2.488 137 G HA2 -0.152 3.821 3.960 0.021 0.000 0.237 137 G HA3 -0.152 3.821 3.960 0.021 0.000 0.237 137 G C 0.064 174.960 174.900 -0.006 0.000 1.209 137 G CA -0.062 45.035 45.100 -0.005 0.000 0.929 137 G HN 0.713 nan 8.290 nan 0.000 0.578 138 K N 0.913 121.304 120.400 -0.015 0.000 2.416 138 K HA 0.567 4.900 4.320 0.021 0.000 0.283 138 K C 0.642 177.224 176.600 -0.030 0.000 1.037 138 K CA 1.003 57.276 56.287 -0.023 0.000 0.995 138 K CB 0.060 32.539 32.500 -0.034 0.000 0.938 138 K HN 0.762 nan 8.250 nan 0.000 0.475 139 K N 0.897 121.283 120.400 -0.024 0.000 2.126 139 K HA 0.429 4.761 4.320 0.021 0.000 0.257 139 K C 1.551 178.093 176.600 -0.098 0.000 1.007 139 K CA 0.168 56.443 56.287 -0.021 0.000 0.928 139 K CB 1.470 33.988 32.500 0.030 0.000 1.013 139 K HN 0.675 nan 8.250 nan 0.000 0.473 140 A N 1.944 124.678 122.820 -0.143 0.000 1.969 140 A HA -0.090 4.243 4.320 0.021 0.000 0.218 140 A C -0.066 177.018 177.584 -0.832 0.000 1.169 140 A CA 1.263 53.030 52.037 -0.450 0.000 0.635 140 A CB -0.239 18.498 19.000 -0.438 0.000 0.810 140 A HN 0.592 nan 8.150 nan 0.000 0.445 141 Y N -1.380 118.849 120.300 -0.118 0.000 2.406 141 Y HA 0.417 4.980 4.550 0.022 0.000 0.340 141 Y C -0.633 175.239 175.900 -0.046 0.000 0.975 141 Y CA -1.755 56.235 58.100 -0.183 0.000 1.056 141 Y CB 1.162 39.438 38.460 -0.307 0.000 1.210 141 Y HN 0.019 nan 8.280 nan 0.000 0.448 142 D N 2.995 123.453 120.400 0.096 0.000 2.551 142 D HA 0.151 4.804 4.640 0.021 0.000 0.223 142 D C -0.788 175.610 176.300 0.163 0.000 1.144 142 D CA 0.240 54.301 54.000 0.101 0.000 1.025 142 D CB 0.101 40.940 40.800 0.065 0.000 1.085 142 D HN 0.244 nan 8.370 nan 0.000 0.506 143 V N 5.699 125.713 119.914 0.168 0.000 2.455 143 V HA 0.227 4.360 4.120 0.021 0.000 0.273 143 V C -1.600 174.549 176.094 0.093 0.000 1.045 143 V CA -1.259 61.137 62.300 0.159 0.000 0.976 143 V CB 1.025 32.944 31.823 0.160 0.000 0.993 143 V HN 0.426 nan 8.190 nan 0.000 0.475 144 P HA 0.344 nan 4.420 nan 0.000 0.276 144 P C -0.727 176.584 177.300 0.018 0.000 1.253 144 P CA -0.015 63.102 63.100 0.029 0.000 0.766 144 P CB 0.802 32.511 31.700 0.015 0.000 0.845 145 I N 3.491 124.061 120.570 -0.000 0.000 2.330 145 I HA 0.147 4.330 4.170 0.021 0.000 0.286 145 I C 1.102 177.169 176.117 -0.084 0.000 1.025 145 I CA -0.378 60.921 61.300 -0.002 0.000 1.197 145 I CB 1.379 39.393 38.000 0.023 0.000 1.358 145 I HN 0.242 nan 8.210 nan 0.000 0.467 146 D N 5.139 125.446 120.400 -0.155 0.000 2.183 146 D HA -0.041 4.611 4.640 0.021 0.000 0.205 146 D C -0.390 175.494 176.300 -0.693 0.000 0.962 146 D CA 1.570 55.290 54.000 -0.467 0.000 0.849 146 D CB 0.321 40.752 40.800 -0.614 0.000 0.978 146 D HN 0.342 nan 8.370 nan 0.000 0.488 147 Y N -0.425 119.898 120.300 0.039 0.000 2.406 147 Y HA 0.381 4.944 4.550 0.022 0.000 0.340 147 Y C -0.490 175.440 175.900 0.051 0.000 0.975 147 Y CA -1.165 56.963 58.100 0.046 0.000 1.056 147 Y CB 2.125 40.638 38.460 0.087 0.000 1.210 147 Y HN -0.154 nan 8.280 nan 0.000 0.448 148 C N 2.001 121.379 119.300 0.131 0.000 2.551 148 C HA 0.691 5.164 4.460 0.021 0.000 0.332 148 C C 1.304 176.240 174.990 -0.089 0.000 1.139 148 C CA 0.153 59.195 59.018 0.040 0.000 1.328 148 C CB 0.450 28.199 27.740 0.014 0.000 1.903 148 C HN 1.100 nan 8.230 nan 0.000 0.459 149 G N 3.041 111.713 108.800 -0.214 0.000 2.464 149 G HA2 0.203 4.175 3.960 0.021 0.000 0.214 149 G HA3 0.203 4.175 3.960 0.021 0.000 0.214 149 G C 0.002 174.347 174.900 -0.924 0.000 1.218 149 G CA 1.072 45.796 45.100 -0.626 0.000 0.794 149 G HN 0.619 nan 8.290 nan 0.000 0.542 150 F N -1.836 118.009 119.950 -0.175 0.000 2.613 150 F HA 0.561 5.100 4.527 0.021 0.000 0.310 150 F C -0.603 175.161 175.800 -0.061 0.000 1.085 150 F CA -1.100 56.784 58.000 -0.194 0.000 0.945 150 F CB 2.231 40.956 39.000 -0.458 0.000 1.298 150 F HN -0.165 nan 8.300 nan 0.000 0.455 151 V N 3.211 123.244 119.914 0.198 0.000 2.383 151 V HA 0.489 4.621 4.120 0.021 0.000 0.275 151 V C -0.389 175.803 176.094 0.163 0.000 1.036 151 V CA -0.622 61.758 62.300 0.134 0.000 0.889 151 V CB 1.468 33.347 31.823 0.093 0.000 0.985 151 V HN 0.599 nan 8.190 nan 0.000 0.459 152 V N 5.424 125.400 119.914 0.104 0.000 2.732 152 V HA 0.459 4.591 4.120 0.021 0.000 0.310 152 V C 0.294 176.391 176.094 0.005 0.000 1.053 152 V CA -0.632 61.705 62.300 0.062 0.000 0.957 152 V CB 2.215 34.043 31.823 0.009 0.000 1.018 152 V HN 1.050 nan 8.190 nan 0.000 0.452 153 E N 2.860 123.045 120.200 -0.025 0.000 2.371 153 E HA 0.116 4.479 4.350 0.021 0.000 0.257 153 E C -0.189 176.381 176.600 -0.049 0.000 1.134 153 E CA -0.670 55.709 56.400 -0.035 0.000 0.919 153 E CB 0.375 30.047 29.700 -0.047 0.000 1.025 153 E HN 0.508 nan 8.360 nan 0.000 0.438 154 N N 1.624 120.302 118.700 -0.036 0.000 3.027 154 N HA -0.010 4.742 4.740 0.021 0.000 0.309 154 N C -1.222 174.266 175.510 -0.037 0.000 1.222 154 N CA 0.138 53.168 53.050 -0.033 0.000 1.187 154 N CB -0.415 38.062 38.487 -0.018 0.000 1.458 154 N HN 0.324 nan 8.380 nan 0.000 0.535 155 R N 0.670 121.135 120.500 -0.058 0.000 2.869 155 R HA 0.193 4.545 4.340 0.021 0.000 0.263 155 R C -1.080 175.184 176.300 -0.060 0.000 1.066 155 R CA -0.780 55.292 56.100 -0.048 0.000 0.960 155 R CB 0.304 30.562 30.300 -0.070 0.000 1.221 155 R HN 0.241 nan 8.270 nan 0.000 0.474 156 Y N 2.168 122.387 120.300 -0.135 0.000 2.486 156 Y HA 0.173 4.736 4.550 0.021 0.000 0.348 156 Y C 0.119 175.904 175.900 -0.191 0.000 1.000 156 Y CA -0.257 57.755 58.100 -0.147 0.000 1.253 156 Y CB 0.308 38.677 38.460 -0.152 0.000 1.140 156 Y HN 0.262 nan 8.280 nan 0.000 0.526 157 I N 7.536 127.716 120.570 -0.650 0.000 2.474 157 I HA 0.145 4.328 4.170 0.021 0.000 0.287 157 I C -0.111 175.685 176.117 -0.535 0.000 1.048 157 I CA -0.434 60.507 61.300 -0.599 0.000 1.383 157 I CB 0.730 38.237 38.000 -0.822 0.000 1.412 157 I HN 0.537 nan 8.210 nan 0.000 0.531 158 I N 3.145 123.581 120.570 -0.223 0.000 2.865 158 I HA 0.788 4.971 4.170 0.021 0.000 0.302 158 I C 0.018 176.212 176.117 0.129 0.000 1.140 158 I CA 0.166 61.478 61.300 0.020 0.000 1.021 158 I CB 2.005 39.982 38.000 -0.038 0.000 1.233 158 I HN 0.785 nan 8.210 nan 0.000 0.427 159 G N 4.016 112.959 108.800 0.238 0.000 2.629 159 G HA2 0.047 4.019 3.960 0.021 0.000 0.686 159 G HA3 0.047 4.019 3.960 0.021 0.000 0.686 159 G C -0.584 174.452 174.900 0.226 0.000 1.232 159 G CA -0.253 44.970 45.100 0.204 0.000 0.803 159 G HN 1.758 nan 8.290 nan 0.000 0.638 160 Y N -0.056 120.193 120.300 -0.085 0.000 3.001 160 Y HA -0.026 4.537 4.550 0.022 0.000 0.199 160 Y C 1.938 177.491 175.900 -0.578 0.000 1.320 160 Y CA 3.195 61.161 58.100 -0.223 0.000 0.974 160 Y CB -1.021 37.443 38.460 0.005 0.000 1.291 160 Y HN 2.831 nan 8.280 nan 0.000 0.465 161 G N -0.422 107.696 108.800 -1.136 0.000 2.308 161 G HA2 -0.313 3.659 3.960 0.021 0.000 0.221 161 G HA3 -0.313 3.659 3.960 0.021 0.000 0.221 161 G C 0.069 174.654 174.900 -0.525 0.000 1.032 161 G CA -0.160 44.274 45.100 -1.111 0.000 0.623 161 G HN 0.519 nan 8.290 nan 0.000 0.506 162 F N 3.918 123.764 119.950 -0.172 0.000 2.472 162 F HA 0.484 5.025 4.527 0.023 0.000 0.364 162 F C 0.874 176.700 175.800 0.043 0.000 1.090 162 F CA -0.528 57.441 58.000 -0.053 0.000 1.188 162 F CB 0.783 39.745 39.000 -0.063 0.000 1.105 162 F HN 0.330 nan 8.300 nan 0.000 0.536 163 D N 2.413 122.991 120.400 0.296 0.000 2.414 163 D HA 0.417 5.069 4.640 0.021 0.000 0.241 163 D C -1.640 174.969 176.300 0.515 0.000 1.008 163 D CA -0.540 53.661 54.000 0.335 0.000 1.001 163 D CB 2.469 43.378 40.800 0.181 0.000 1.277 163 D HN 0.332 nan 8.370 nan 0.000 0.538 164 F N 0.164 120.322 119.950 0.347 0.000 2.671 164 F HA 0.259 4.798 4.527 0.021 0.000 0.332 164 F C -0.311 175.558 175.800 0.115 0.000 1.189 164 F CA -0.395 57.743 58.000 0.230 0.000 0.988 164 F CB 0.333 39.500 39.000 0.279 0.000 1.258 164 F HN 0.727 nan 8.300 nan 0.000 0.471 165 H N 4.831 123.588 119.070 -0.522 0.000 2.770 165 H HA -0.224 4.344 4.556 0.020 0.000 0.309 165 H C 0.430 175.634 175.328 -0.207 0.000 1.206 165 H CA 0.585 56.368 56.048 -0.442 0.000 1.147 165 H CB -0.870 28.523 29.762 -0.616 0.000 1.422 165 H HN 0.752 nan 8.280 nan 0.000 0.420 166 N N -0.776 117.925 118.700 0.002 0.000 2.782 166 N HA -0.158 4.594 4.740 0.021 0.000 0.251 166 N C -0.491 174.992 175.510 -0.044 0.000 1.101 166 N CA 1.808 54.855 53.050 -0.005 0.000 0.764 166 N CB -0.357 38.118 38.487 -0.020 0.000 1.122 166 N HN 0.633 nan 8.380 nan 0.000 0.561 167 K N -0.929 119.416 120.400 -0.092 0.000 2.400 167 K HA 0.454 4.786 4.320 0.021 0.000 0.246 167 K C 0.090 176.577 176.600 -0.189 0.000 0.995 167 K CA -0.678 55.424 56.287 -0.309 0.000 0.840 167 K CB 1.403 33.472 32.500 -0.718 0.000 1.293 167 K HN -0.002 nan 8.250 nan 0.000 0.445 168 Y N -1.569 118.800 120.300 0.114 0.000 4.936 168 Y HA -0.292 4.270 4.550 0.020 0.000 0.260 168 Y C 1.151 177.080 175.900 0.048 0.000 0.928 168 Y CA 0.486 58.646 58.100 0.100 0.000 1.869 168 Y CB -1.967 36.577 38.460 0.141 0.000 1.344 168 Y HN 0.645 nan 8.280 nan 0.000 0.521 169 R N 1.224 121.783 120.500 0.099 0.000 2.105 169 R HA -0.142 4.210 4.340 0.021 0.000 0.239 169 R C 1.896 178.094 176.300 -0.170 0.000 1.135 169 R CA 1.570 57.600 56.100 -0.116 0.000 0.967 169 R CB -0.412 29.813 30.300 -0.125 0.000 0.861 169 R HN 0.726 nan 8.270 nan 0.000 0.442 170 N N 1.099 119.831 118.700 0.053 0.000 2.453 170 N HA -0.115 4.638 4.740 0.021 0.000 0.183 170 N C 0.172 175.780 175.510 0.163 0.000 1.041 170 N CA 0.457 53.602 53.050 0.157 0.000 0.900 170 N CB -0.178 38.408 38.487 0.166 0.000 0.961 170 N HN 0.018 nan 8.380 nan 0.000 0.443 171 L N 2.856 124.166 121.223 0.145 0.000 2.540 171 L HA 0.058 4.410 4.340 0.021 0.000 0.276 171 L C -1.186 175.788 176.870 0.172 0.000 1.212 171 L CA -0.868 54.062 54.840 0.150 0.000 0.893 171 L CB 0.031 42.176 42.059 0.142 0.000 1.138 171 L HN 0.100 nan 8.230 nan 0.000 0.491 172 P HA 0.022 nan 4.420 nan 0.000 0.253 172 P C -0.323 177.032 177.300 0.092 0.000 1.281 172 P CA 0.405 63.602 63.100 0.162 0.000 0.792 172 P CB 0.158 31.932 31.700 0.124 0.000 1.193 173 V N -3.657 116.311 119.914 0.089 0.000 3.160 173 V HA 0.580 4.712 4.120 0.021 0.000 0.310 173 V C -0.583 175.557 176.094 0.076 0.000 1.181 173 V CA -1.586 60.736 62.300 0.036 0.000 1.047 173 V CB 2.404 34.229 31.823 0.003 0.000 1.068 173 V HN -0.273 nan 8.190 nan 0.000 0.441 174 I N 1.656 122.249 120.570 0.039 0.000 2.339 174 I HA 0.810 4.992 4.170 0.021 0.000 0.290 174 I C 0.622 176.714 176.117 -0.041 0.000 0.994 174 I CA 0.077 61.420 61.300 0.072 0.000 1.191 174 I CB 1.353 39.416 38.000 0.105 0.000 1.343 174 I HN 1.074 nan 8.210 nan 0.000 0.458 175 G N 6.187 114.947 108.800 -0.067 0.000 2.727 175 G HA2 0.679 4.651 3.960 0.021 0.000 0.289 175 G HA3 0.679 4.651 3.960 0.021 0.000 0.289 175 G C -1.218 173.591 174.900 -0.151 0.000 1.418 175 G CA -0.655 44.370 45.100 -0.124 0.000 0.818 175 G HN 0.387 nan 8.290 nan 0.000 0.486 176 I N 1.142 121.620 120.570 -0.153 0.000 2.353 176 I HA 0.270 4.453 4.170 0.021 0.000 0.293 176 I C 0.193 176.216 176.117 -0.156 0.000 0.992 176 I CA -0.635 60.577 61.300 -0.147 0.000 1.268 176 I CB 1.707 39.629 38.000 -0.130 0.000 1.387 176 I HN 0.158 nan 8.210 nan 0.000 0.478 177 L N 7.076 128.212 121.223 -0.145 0.000 2.410 177 L HA 0.206 4.558 4.340 0.021 0.000 0.273 177 L C 0.343 177.089 176.870 -0.206 0.000 1.152 177 L CA -0.154 54.552 54.840 -0.223 0.000 0.855 177 L CB 0.472 42.406 42.059 -0.208 0.000 1.129 177 L HN 0.660 nan 8.230 nan 0.000 0.463 178 K N 3.329 123.602 120.400 -0.211 0.000 2.440 178 K HA -0.000 4.332 4.320 0.021 0.000 0.270 178 K C 0.260 176.759 176.600 -0.169 0.000 0.980 178 K CA -0.418 55.774 56.287 -0.158 0.000 0.953 178 K CB 0.584 33.008 32.500 -0.127 0.000 0.925 178 K HN 0.545 nan 8.250 nan 0.000 0.497 179 E N 0.000 120.125 120.200 -0.125 0.000 2.725 179 E HA 0.000 4.362 4.350 0.021 0.000 0.291 179 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 179 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440