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 1in0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSFDIVSEIT LHEVRNAVEN ANRVLSTRYD FRGVEAVIEL NEKNETIKIT DATA SEQUENCE TESDFQLEQL IEILIGSCIK RGIEHSSLDI PAESEHHGKL YSKEIKLKQG DATA SEQUENCE IETEMAKKIT KLVKDSKIKV QTQIQGEQVR VTGKSRDDLQ AVIQLVKSAE DATA SEQUENCE LGQPFQFNNF RD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.319 177.300 0.032 0.000 1.155 2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 2 P CB 0.000 31.756 31.700 0.092 0.000 0.726 3 S N -0.573 115.156 115.700 0.048 0.000 2.688 3 S HA 0.925 5.396 4.470 0.002 0.000 0.275 3 S C -1.467 173.155 174.600 0.036 0.000 1.175 3 S CA -0.902 57.273 58.200 -0.041 0.000 0.818 3 S CB 2.019 65.153 63.200 -0.109 0.000 1.157 3 S HN 0.971 nan 8.310 nan 0.000 0.482 4 F N -1.158 118.699 119.950 -0.155 0.000 2.665 4 F HA 0.754 5.283 4.527 0.002 0.000 0.308 4 F C -2.006 173.651 175.800 -0.238 0.000 1.112 4 F CA -0.953 56.822 58.000 -0.373 0.000 0.972 4 F CB 0.608 39.244 39.000 -0.606 0.000 1.295 4 F HN 0.432 nan 8.300 nan 0.000 0.440 5 D N 3.204 123.601 120.400 -0.005 0.000 2.210 5 D HA 0.491 5.133 4.640 0.002 0.000 0.249 5 D C -0.172 176.252 176.300 0.207 0.000 1.078 5 D CA 0.115 54.126 54.000 0.017 0.000 0.875 5 D CB 2.207 42.985 40.800 -0.036 0.000 1.175 5 D HN 0.591 nan 8.370 nan 0.000 0.440 6 I N 1.944 122.590 120.570 0.127 0.000 2.353 6 I HA 0.293 4.464 4.170 0.002 0.000 0.293 6 I C 0.318 176.414 176.117 -0.035 0.000 0.992 6 I CA -0.737 60.606 61.300 0.071 0.000 1.268 6 I CB 1.262 39.260 38.000 -0.004 0.000 1.387 6 I HN 0.107 nan 8.210 nan 0.000 0.478 7 V N 1.990 121.863 119.914 -0.068 0.000 3.141 7 V HA 0.692 4.813 4.120 0.002 0.000 0.312 7 V C -0.530 175.594 176.094 0.050 0.000 1.157 7 V CA -0.501 61.796 62.300 -0.004 0.000 1.041 7 V CB 2.147 33.963 31.823 -0.012 0.000 1.071 7 V HN 0.645 nan 8.190 nan 0.000 0.441 8 S N 1.029 116.761 115.700 0.053 0.000 2.383 8 S HA 0.481 4.952 4.470 0.002 0.000 0.196 8 S C -0.685 173.908 174.600 -0.012 0.000 1.364 8 S CA -0.414 57.797 58.200 0.018 0.000 1.212 8 S CB 0.106 63.318 63.200 0.019 0.000 1.171 8 S HN 0.911 nan 8.310 nan 0.000 0.456 9 E N 2.313 122.499 120.200 -0.023 0.000 2.214 9 E HA 0.555 4.906 4.350 0.002 0.000 0.274 9 E C -0.888 175.701 176.600 -0.018 0.000 0.977 9 E CA -0.599 55.793 56.400 -0.014 0.000 0.827 9 E CB 1.766 31.462 29.700 -0.006 0.000 1.130 9 E HN 0.490 nan 8.360 nan 0.000 0.394 10 I N 1.801 122.365 120.570 -0.009 0.000 2.436 10 I HA 0.122 4.293 4.170 0.002 0.000 0.289 10 I C -0.159 175.964 176.117 0.010 0.000 1.010 10 I CA -0.454 60.842 61.300 -0.006 0.000 1.098 10 I CB 1.943 39.936 38.000 -0.011 0.000 1.266 10 I HN 0.455 nan 8.210 nan 0.000 0.434 11 T N 6.152 120.719 114.554 0.021 0.000 2.863 11 T HA 0.263 4.614 4.350 0.002 0.000 0.299 11 T C 1.418 176.155 174.700 0.061 0.000 0.973 11 T CA -0.423 61.706 62.100 0.047 0.000 0.994 11 T CB 0.106 69.010 68.868 0.060 0.000 0.961 11 T HN 0.521 nan 8.240 nan 0.000 0.552 12 L N 2.526 123.779 121.223 0.050 0.000 2.123 12 L HA -0.234 4.108 4.340 0.002 0.000 0.217 12 L C 2.731 179.630 176.870 0.049 0.000 1.081 12 L CA 2.099 56.963 54.840 0.040 0.000 0.772 12 L CB -0.818 41.263 42.059 0.037 0.000 0.890 12 L HN 0.842 nan 8.230 nan 0.000 0.437 13 H N 0.589 119.656 119.070 -0.005 0.000 2.290 13 H HA -0.219 4.338 4.556 0.002 0.000 0.298 13 H C 1.986 177.311 175.328 -0.006 0.000 1.087 13 H CA 2.181 58.226 56.048 -0.005 0.000 1.291 13 H CB 0.147 29.907 29.762 -0.003 0.000 1.369 13 H HN 0.428 nan 8.280 nan 0.000 0.492 14 E N -0.247 119.988 120.200 0.057 0.000 2.204 14 E HA -0.086 4.265 4.350 0.002 0.000 0.194 14 E C 2.464 179.029 176.600 -0.058 0.000 0.989 14 E CA 0.894 57.285 56.400 -0.014 0.000 0.824 14 E CB 0.285 30.023 29.700 0.063 0.000 0.756 14 E HN 0.263 nan 8.360 nan 0.000 0.477 15 V N 0.964 120.856 119.914 -0.037 0.000 2.453 15 V HA -0.209 3.912 4.120 0.002 0.000 0.247 15 V C 2.357 178.415 176.094 -0.059 0.000 1.048 15 V CA 1.813 64.091 62.300 -0.036 0.000 1.049 15 V CB -0.433 31.379 31.823 -0.017 0.000 0.672 15 V HN 0.230 nan 8.190 nan 0.000 0.457 16 R N 0.608 121.060 120.500 -0.081 0.000 2.092 16 R HA -0.135 4.206 4.340 0.002 0.000 0.231 16 R C 2.031 178.266 176.300 -0.108 0.000 1.119 16 R CA 1.870 57.919 56.100 -0.085 0.000 0.970 16 R CB -0.413 29.838 30.300 -0.083 0.000 0.864 16 R HN 0.588 nan 8.270 nan 0.000 0.440 17 N N 0.263 118.868 118.700 -0.159 0.000 2.084 17 N HA -0.158 4.583 4.740 0.002 0.000 0.190 17 N C 1.805 177.261 175.510 -0.090 0.000 1.030 17 N CA 1.326 54.287 53.050 -0.148 0.000 0.849 17 N CB -0.111 38.253 38.487 -0.205 0.000 1.012 17 N HN 0.336 nan 8.380 nan 0.000 0.423 18 A N 1.039 123.814 122.820 -0.074 0.000 1.902 18 A HA -0.087 4.235 4.320 0.002 0.000 0.217 18 A C 2.459 180.010 177.584 -0.054 0.000 1.181 18 A CA 1.172 53.178 52.037 -0.053 0.000 0.623 18 A CB -0.728 18.249 19.000 -0.039 0.000 0.818 18 A HN 0.107 nan 8.150 nan 0.000 0.443 19 V N -0.000 119.880 119.914 -0.056 0.000 2.427 19 V HA -0.257 3.864 4.120 0.002 0.000 0.248 19 V C 2.383 178.442 176.094 -0.057 0.000 1.051 19 V CA 2.245 64.512 62.300 -0.054 0.000 1.048 19 V CB -0.834 30.960 31.823 -0.048 0.000 0.666 19 V HN 0.640 nan 8.190 nan 0.000 0.456 20 E N 0.362 120.527 120.200 -0.059 0.000 2.031 20 E HA -0.244 4.107 4.350 0.002 0.000 0.193 20 E C 2.272 178.840 176.600 -0.053 0.000 0.994 20 E CA 1.386 57.753 56.400 -0.055 0.000 0.800 20 E CB -0.364 29.302 29.700 -0.056 0.000 0.752 20 E HN 0.597 nan 8.360 nan 0.000 0.447 21 N N 1.128 119.796 118.700 -0.053 0.000 2.061 21 N HA -0.223 4.519 4.740 0.002 0.000 0.193 21 N C 1.818 177.296 175.510 -0.053 0.000 1.030 21 N CA 1.785 54.806 53.050 -0.047 0.000 0.856 21 N CB -0.102 38.359 38.487 -0.043 0.000 1.023 21 N HN 0.131 nan 8.380 nan 0.000 0.424 22 A N 0.983 123.767 122.820 -0.060 0.000 1.933 22 A HA -0.111 4.210 4.320 0.002 0.000 0.218 22 A C 2.123 179.655 177.584 -0.087 0.000 1.175 22 A CA 1.254 53.246 52.037 -0.074 0.000 0.628 22 A CB -0.538 18.416 19.000 -0.077 0.000 0.814 22 A HN 0.408 nan 8.150 nan 0.000 0.444 23 N N -0.431 118.223 118.700 -0.077 0.000 2.244 23 N HA -0.088 4.654 4.740 0.002 0.000 0.183 23 N C 1.841 177.310 175.510 -0.069 0.000 1.016 23 N CA 1.023 54.025 53.050 -0.080 0.000 0.866 23 N CB -0.275 38.173 38.487 -0.063 0.000 0.980 23 N HN 0.506 nan 8.380 nan 0.000 0.430 24 R N 0.180 120.646 120.500 -0.057 0.000 2.092 24 R HA 0.025 4.366 4.340 0.002 0.000 0.231 24 R C 2.176 178.447 176.300 -0.048 0.000 1.119 24 R CA 0.600 56.672 56.100 -0.046 0.000 0.970 24 R CB -0.196 30.081 30.300 -0.037 0.000 0.864 24 R HN -0.005 nan 8.270 nan 0.000 0.440 25 V N 1.088 120.969 119.914 -0.055 0.000 2.358 25 V HA -0.214 3.907 4.120 0.002 0.000 0.246 25 V C 2.094 178.149 176.094 -0.065 0.000 1.047 25 V CA 1.461 63.731 62.300 -0.051 0.000 1.035 25 V CB -0.441 31.350 31.823 -0.053 0.000 0.658 25 V HN 0.252 nan 8.190 nan 0.000 0.452 26 L N 1.395 122.552 121.223 -0.110 0.000 2.083 26 L HA -0.135 4.206 4.340 0.002 0.000 0.209 26 L C 2.521 179.325 176.870 -0.110 0.000 1.083 26 L CA 2.508 57.241 54.840 -0.178 0.000 0.752 26 L CB -0.796 41.117 42.059 -0.244 0.000 0.899 26 L HN 0.488 nan 8.230 nan 0.000 0.433 27 S N -2.682 112.976 115.700 -0.070 0.000 2.603 27 S HA -0.066 4.405 4.470 0.002 0.000 0.229 27 S C 1.444 176.035 174.600 -0.015 0.000 0.972 27 S CA 0.743 58.922 58.200 -0.035 0.000 0.935 27 S CB -1.023 62.156 63.200 -0.035 0.000 0.769 27 S HN 0.680 nan 8.310 nan 0.000 0.536 28 T N -1.726 112.822 114.554 -0.010 0.000 3.091 28 T HA 0.353 4.704 4.350 0.002 0.000 0.277 28 T C 0.354 175.073 174.700 0.033 0.000 0.996 28 T CA -0.666 61.431 62.100 -0.005 0.000 0.897 28 T CB -0.003 68.856 68.868 -0.014 0.000 1.109 28 T HN 0.052 nan 8.240 nan 0.000 0.534 29 R N 1.699 122.246 120.500 0.079 0.000 2.288 29 R HA 0.203 4.544 4.340 0.002 0.000 0.330 29 R C 0.443 176.893 176.300 0.250 0.000 1.069 29 R CA -0.439 55.768 56.100 0.180 0.000 0.941 29 R CB 0.058 30.496 30.300 0.230 0.000 0.998 29 R HN 0.252 nan 8.270 nan 0.000 0.452 30 Y N 3.160 123.516 120.300 0.094 0.000 2.151 30 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 30 Y C 1.665 177.602 175.900 0.062 0.000 1.166 30 Y CA 2.272 60.411 58.100 0.065 0.000 1.163 30 Y CB 0.067 38.553 38.460 0.042 0.000 0.974 30 Y HN 0.590 nan 8.280 nan 0.000 0.511 31 D N -1.957 118.594 120.400 0.252 0.000 2.347 31 D HA -0.162 4.479 4.640 0.002 0.000 0.215 31 D C 1.384 177.625 176.300 -0.099 0.000 0.976 31 D CA 0.652 54.672 54.000 0.034 0.000 0.884 31 D CB -1.018 39.755 40.800 -0.045 0.000 0.915 31 D HN 0.357 nan 8.370 nan 0.000 0.526 32 F N 0.614 120.610 119.950 0.077 0.000 2.695 32 F HA 0.276 4.804 4.527 0.002 0.000 0.303 32 F C 0.833 176.666 175.800 0.055 0.000 1.091 32 F CA -0.616 57.414 58.000 0.050 0.000 1.300 32 F CB 0.115 39.130 39.000 0.026 0.000 1.071 32 F HN -0.415 nan 8.300 nan 0.000 0.578 33 R N 0.385 121.008 120.500 0.205 0.000 2.502 33 R HA 0.279 4.620 4.340 0.002 0.000 0.292 33 R C 1.290 177.654 176.300 0.106 0.000 0.998 33 R CA 0.992 57.178 56.100 0.143 0.000 1.056 33 R CB -0.228 30.151 30.300 0.133 0.000 0.939 33 R HN 0.389 nan 8.270 nan 0.000 0.411 34 G N 1.400 110.255 108.800 0.092 0.000 2.143 34 G HA2 -0.245 3.716 3.960 0.002 0.000 0.249 34 G HA3 -0.245 3.716 3.960 0.002 0.000 0.249 34 G C -0.152 174.795 174.900 0.079 0.000 0.981 34 G CA -0.007 45.136 45.100 0.071 0.000 0.665 34 G HN 0.445 nan 8.290 nan 0.000 0.528 35 V N 0.130 120.114 119.914 0.117 0.000 2.540 35 V HA 0.500 4.621 4.120 0.002 0.000 0.302 35 V C 0.443 176.644 176.094 0.177 0.000 1.035 35 V CA -1.036 61.348 62.300 0.139 0.000 0.873 35 V CB 1.929 33.845 31.823 0.156 0.000 0.992 35 V HN 0.382 nan 8.190 nan 0.000 0.428 36 E N 2.515 122.800 120.200 0.142 0.000 2.376 36 E HA 0.525 4.876 4.350 0.002 0.000 0.266 36 E C -0.182 176.515 176.600 0.162 0.000 1.009 36 E CA 0.087 56.562 56.400 0.124 0.000 0.902 36 E CB 0.861 30.620 29.700 0.099 0.000 0.972 36 E HN 0.939 nan 8.360 nan 0.000 0.439 37 A N 3.616 126.496 122.820 0.101 0.000 2.500 37 A HA 0.431 4.753 4.320 0.002 0.000 0.288 37 A C -1.516 176.046 177.584 -0.036 0.000 1.045 37 A CA -0.648 51.411 52.037 0.036 0.000 0.830 37 A CB 1.117 20.103 19.000 -0.022 0.000 1.337 37 A HN 0.338 nan 8.150 nan 0.000 0.400 38 V N 3.068 122.965 119.914 -0.027 0.000 2.656 38 V HA 0.579 4.701 4.120 0.002 0.000 0.307 38 V C -0.468 175.596 176.094 -0.049 0.000 1.051 38 V CA -0.322 61.957 62.300 -0.034 0.000 0.893 38 V CB 1.864 33.683 31.823 -0.006 0.000 0.999 38 V HN 0.745 nan 8.190 nan 0.000 0.426 39 I N 4.789 125.323 120.570 -0.061 0.000 2.495 39 I HA 0.399 4.570 4.170 0.002 0.000 0.277 39 I C -0.089 176.002 176.117 -0.043 0.000 1.045 39 I CA -0.222 61.043 61.300 -0.059 0.000 1.135 39 I CB 1.081 39.030 38.000 -0.084 0.000 1.241 39 I HN 0.773 nan 8.210 nan 0.000 0.469 40 E N 5.879 126.061 120.200 -0.030 0.000 2.227 40 E HA 0.588 4.939 4.350 0.002 0.000 0.268 40 E C -1.255 175.333 176.600 -0.021 0.000 0.907 40 E CA -1.089 55.297 56.400 -0.025 0.000 0.786 40 E CB 3.021 32.710 29.700 -0.018 0.000 1.191 40 E HN 0.221 nan 8.360 nan 0.000 0.411 41 L N 2.615 123.825 121.223 -0.022 0.000 2.275 41 L HA 0.340 4.681 4.340 0.002 0.000 0.288 41 L C -0.739 176.123 176.870 -0.013 0.000 1.046 41 L CA -0.444 54.385 54.840 -0.018 0.000 0.805 41 L CB 1.066 43.111 42.059 -0.023 0.000 1.193 41 L HN 0.671 nan 8.230 nan 0.000 0.426 42 N N 4.301 122.995 118.700 -0.009 0.000 2.699 42 N HA 0.067 4.809 4.740 0.002 0.000 0.232 42 N C 0.835 176.342 175.510 -0.005 0.000 1.027 42 N CA -0.029 53.017 53.050 -0.007 0.000 0.920 42 N CB 0.806 39.290 38.487 -0.005 0.000 1.148 42 N HN 0.877 nan 8.380 nan 0.000 0.509 43 E N 2.927 123.124 120.200 -0.005 0.000 2.209 43 E HA -0.221 4.130 4.350 0.002 0.000 0.196 43 E C 0.429 177.030 176.600 0.001 0.000 0.993 43 E CA 1.244 57.643 56.400 -0.001 0.000 0.819 43 E CB 0.061 29.761 29.700 0.000 0.000 0.745 43 E HN 0.452 nan 8.360 nan 0.000 0.477 44 K N 0.668 121.068 120.400 0.000 0.000 2.103 44 K HA 0.029 4.350 4.320 0.002 0.000 0.204 44 K C 1.975 178.576 176.600 0.001 0.000 1.052 44 K CA 1.154 57.441 56.287 0.001 0.000 0.945 44 K CB -0.040 32.459 32.500 -0.000 0.000 0.722 44 K HN 0.090 nan 8.250 nan 0.000 0.443 45 N N 0.760 119.460 118.700 -0.000 0.000 2.422 45 N HA -0.052 4.689 4.740 0.002 0.000 0.181 45 N C -0.507 175.004 175.510 0.001 0.000 1.080 45 N CA 0.333 53.383 53.050 0.000 0.000 0.893 45 N CB 0.470 38.957 38.487 -0.000 0.000 0.973 45 N HN 0.164 nan 8.380 nan 0.000 0.456 46 E N 0.202 120.402 120.200 0.001 0.000 2.553 46 E HA -0.147 4.204 4.350 0.002 0.000 0.264 46 E C -1.004 175.596 176.600 0.000 0.000 1.068 46 E CA 0.556 56.956 56.400 0.001 0.000 0.774 46 E CB -1.383 28.317 29.700 0.001 0.000 1.349 46 E HN 0.441 nan 8.360 nan 0.000 0.404 47 T N -2.221 112.333 114.554 -0.000 0.000 2.906 47 T HA 0.768 5.119 4.350 0.002 0.000 0.295 47 T C -0.080 174.619 174.700 -0.002 0.000 1.061 47 T CA -0.906 61.194 62.100 0.001 0.000 1.000 47 T CB 1.691 70.562 68.868 0.004 0.000 1.103 47 T HN 0.132 nan 8.240 nan 0.000 0.486 48 I N 1.804 122.374 120.570 -0.001 0.000 2.411 48 I HA 0.416 4.588 4.170 0.002 0.000 0.284 48 I C -0.117 175.999 176.117 -0.001 0.000 1.012 48 I CA -0.792 60.504 61.300 -0.006 0.000 1.119 48 I CB 1.788 39.782 38.000 -0.011 0.000 1.261 48 I HN 0.601 nan 8.210 nan 0.000 0.448 49 K N 8.347 128.745 120.400 -0.003 0.000 2.211 49 K HA 0.580 4.901 4.320 0.002 0.000 0.275 49 K C -0.724 175.877 176.600 0.001 0.000 1.024 49 K CA -0.564 55.727 56.287 0.005 0.000 0.887 49 K CB 1.098 33.603 32.500 0.009 0.000 1.084 49 K HN 0.667 nan 8.250 nan 0.000 0.463 50 I N 1.044 121.619 120.570 0.009 0.000 2.354 50 I HA 0.457 4.629 4.170 0.002 0.000 0.292 50 I C -0.979 175.159 176.117 0.035 0.000 0.989 50 I CA -0.500 60.802 61.300 0.003 0.000 1.188 50 I CB 2.024 40.017 38.000 -0.011 0.000 1.342 50 I HN 0.357 nan 8.210 nan 0.000 0.457 51 T N 3.926 118.502 114.554 0.037 0.000 2.921 51 T HA 0.595 4.946 4.350 0.002 0.000 0.297 51 T C -0.323 174.437 174.700 0.100 0.000 1.013 51 T CA -0.434 61.714 62.100 0.079 0.000 0.990 51 T CB 2.157 71.067 68.868 0.071 0.000 1.023 51 T HN 0.894 nan 8.240 nan 0.000 0.447 52 T N 0.671 115.320 114.554 0.157 0.000 2.606 52 T HA 0.340 4.691 4.350 0.002 0.000 0.289 52 T C -0.217 174.625 174.700 0.236 0.000 1.113 52 T CA -0.445 61.773 62.100 0.195 0.000 1.106 52 T CB 1.097 70.120 68.868 0.258 0.000 1.611 52 T HN 0.533 nan 8.240 nan 0.000 0.471 53 E N 0.435 120.765 120.200 0.216 0.000 2.479 53 E HA 0.269 4.620 4.350 0.002 0.000 0.193 53 E C -0.152 176.546 176.600 0.163 0.000 1.049 53 E CA -0.009 56.523 56.400 0.221 0.000 0.870 53 E CB 0.440 30.224 29.700 0.141 0.000 0.944 53 E HN 0.533 nan 8.360 nan 0.000 0.492 54 S N -1.279 114.414 115.700 -0.011 0.000 2.578 54 S HA 0.137 4.608 4.470 0.002 0.000 0.272 54 S C -0.277 174.134 174.600 -0.315 0.000 1.145 54 S CA -0.886 57.073 58.200 -0.403 0.000 0.835 54 S CB 1.246 64.303 63.200 -0.238 0.000 1.104 54 S HN -0.223 nan 8.310 nan 0.000 0.458 55 D N 0.494 120.600 120.400 -0.490 0.000 2.149 55 D HA -0.026 4.615 4.640 0.002 0.000 0.198 55 D C 1.348 177.618 176.300 -0.050 0.000 0.990 55 D CA 1.364 55.240 54.000 -0.206 0.000 0.839 55 D CB -0.321 40.374 40.800 -0.173 0.000 0.948 55 D HN 0.472 nan 8.370 nan 0.000 0.460 56 F N 1.527 121.382 119.950 -0.160 0.000 2.069 56 F HA -0.192 4.336 4.527 0.002 0.000 0.298 56 F C 2.289 178.070 175.800 -0.032 0.000 1.113 56 F CA 1.587 59.532 58.000 -0.091 0.000 1.214 56 F CB -0.545 38.393 39.000 -0.103 0.000 0.978 56 F HN -0.050 nan 8.300 nan 0.000 0.474 57 Q N 0.118 119.841 119.800 -0.129 0.000 2.135 57 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 57 Q C 2.395 178.398 176.000 0.005 0.000 0.981 57 Q CA 1.901 57.657 55.803 -0.078 0.000 0.856 57 Q CB -0.363 28.389 28.738 0.023 0.000 0.902 57 Q HN 0.479 nan 8.270 nan 0.000 0.425 58 L N 0.748 121.960 121.223 -0.018 0.000 1.990 58 L HA -0.270 4.071 4.340 0.002 0.000 0.213 58 L C 2.268 179.091 176.870 -0.079 0.000 1.072 58 L CA 1.550 56.380 54.840 -0.017 0.000 0.755 58 L CB -0.561 41.499 42.059 0.003 0.000 0.889 58 L HN 0.297 nan 8.230 nan 0.000 0.432 59 E N -0.337 119.782 120.200 -0.135 0.000 2.097 59 E HA -0.318 4.034 4.350 0.002 0.000 0.196 59 E C 2.181 178.656 176.600 -0.209 0.000 1.000 59 E CA 1.462 57.767 56.400 -0.158 0.000 0.804 59 E CB -0.246 29.360 29.700 -0.155 0.000 0.740 59 E HN 0.609 nan 8.360 nan 0.000 0.454 60 Q N 0.341 119.949 119.800 -0.320 0.000 2.124 60 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 60 Q C 2.377 178.323 176.000 -0.090 0.000 0.977 60 Q CA 0.870 56.551 55.803 -0.203 0.000 0.850 60 Q CB -0.051 28.614 28.738 -0.121 0.000 0.901 60 Q HN 0.341 nan 8.270 nan 0.000 0.429 61 L N 0.114 121.287 121.223 -0.082 0.000 2.141 61 L HA -0.160 4.181 4.340 0.002 0.000 0.209 61 L C 2.232 179.033 176.870 -0.114 0.000 1.094 61 L CA 0.747 55.504 54.840 -0.139 0.000 0.763 61 L CB -0.290 41.686 42.059 -0.138 0.000 0.908 61 L HN 0.256 nan 8.230 nan 0.000 0.437 62 I N -0.111 120.400 120.570 -0.098 0.000 2.226 62 I HA -0.285 3.886 4.170 0.002 0.000 0.245 62 I C 2.418 178.463 176.117 -0.120 0.000 1.100 62 I CA 1.341 62.582 61.300 -0.098 0.000 1.374 62 I CB -0.254 37.697 38.000 -0.082 0.000 1.057 62 I HN 0.303 nan 8.210 nan 0.000 0.413 63 E N 0.755 120.887 120.200 -0.113 0.000 2.160 63 E HA -0.222 4.129 4.350 0.002 0.000 0.195 63 E C 2.262 178.805 176.600 -0.096 0.000 0.991 63 E CA 1.253 57.590 56.400 -0.105 0.000 0.810 63 E CB -0.129 29.524 29.700 -0.079 0.000 0.742 63 E HN 0.540 nan 8.360 nan 0.000 0.466 64 I N 0.592 121.105 120.570 -0.095 0.000 2.142 64 I HA -0.278 3.893 4.170 0.002 0.000 0.240 64 I C 2.358 178.424 176.117 -0.086 0.000 1.078 64 I CA 0.629 61.876 61.300 -0.090 0.000 1.343 64 I CB -0.167 37.763 38.000 -0.115 0.000 1.046 64 I HN 0.084 nan 8.210 nan 0.000 0.405 65 L N 0.728 121.895 121.223 -0.093 0.000 1.963 65 L HA -0.277 4.064 4.340 0.002 0.000 0.220 65 L C 2.382 179.204 176.870 -0.079 0.000 1.076 65 L CA 2.061 56.853 54.840 -0.080 0.000 0.772 65 L CB -0.566 41.446 42.059 -0.078 0.000 0.892 65 L HN 0.144 nan 8.230 nan 0.000 0.435 66 I N -1.120 119.377 120.570 -0.121 0.000 2.248 66 I HA -0.293 3.878 4.170 0.002 0.000 0.248 66 I C 2.370 178.437 176.117 -0.085 0.000 1.107 66 I CA 1.446 62.656 61.300 -0.151 0.000 1.373 66 I CB -0.949 36.878 38.000 -0.288 0.000 1.055 66 I HN 0.440 nan 8.210 nan 0.000 0.418 67 G N -0.464 108.290 108.800 -0.077 0.000 2.422 67 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 67 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 67 G C 1.746 176.623 174.900 -0.038 0.000 1.140 67 G CA 0.832 45.901 45.100 -0.050 0.000 0.775 67 G HN 0.354 nan 8.290 nan 0.000 0.545 68 S N -0.678 114.995 115.700 -0.044 0.000 2.414 68 S HA -0.077 4.395 4.470 0.002 0.000 0.227 68 S C 2.382 176.967 174.600 -0.025 0.000 1.022 68 S CA 0.629 58.808 58.200 -0.036 0.000 0.958 68 S CB -0.272 62.901 63.200 -0.045 0.000 0.797 68 S HN 0.492 nan 8.310 nan 0.000 0.493 69 C N 1.506 120.795 119.300 -0.018 0.000 2.432 69 C HA -0.002 4.459 4.460 0.002 0.000 0.277 69 C C 2.417 177.410 174.990 0.005 0.000 1.249 69 C CA 0.397 59.415 59.018 0.000 0.000 1.725 69 C CB -1.275 26.479 27.740 0.025 0.000 2.028 69 C HN 0.555 nan 8.230 nan 0.000 0.477 70 I N 0.729 121.301 120.570 0.004 0.000 2.151 70 I HA -0.274 3.897 4.170 0.002 0.000 0.243 70 I C 2.423 178.541 176.117 0.001 0.000 1.080 70 I CA 1.709 63.013 61.300 0.006 0.000 1.339 70 I CB -0.323 37.678 38.000 0.002 0.000 1.039 70 I HN 0.330 nan 8.210 nan 0.000 0.409 71 K N -0.028 120.368 120.400 -0.006 0.000 2.097 71 K HA -0.090 4.231 4.320 0.002 0.000 0.205 71 K C 1.832 178.429 176.600 -0.004 0.000 1.050 71 K CA 0.912 57.195 56.287 -0.006 0.000 0.938 71 K CB 0.018 32.511 32.500 -0.012 0.000 0.718 71 K HN -0.009 nan 8.250 nan 0.000 0.442 72 R N -0.131 120.366 120.500 -0.005 0.000 2.334 72 R HA 0.117 4.458 4.340 0.002 0.000 0.220 72 R C 0.380 176.684 176.300 0.006 0.000 0.917 72 R CA 0.371 56.469 56.100 -0.003 0.000 1.073 72 R CB -0.304 29.989 30.300 -0.011 0.000 1.056 72 R HN 0.403 nan 8.270 nan 0.000 0.506 73 G N 1.526 110.331 108.800 0.008 0.000 2.258 73 G HA2 -0.276 3.686 3.960 0.002 0.000 0.274 73 G HA3 -0.276 3.686 3.960 0.002 0.000 0.274 73 G C 0.242 175.149 174.900 0.012 0.000 1.021 73 G CA 0.349 45.456 45.100 0.012 0.000 0.798 73 G HN 0.315 nan 8.290 nan 0.000 0.507 74 I N 0.447 121.023 120.570 0.011 0.000 2.396 74 I HA 0.212 4.383 4.170 0.002 0.000 0.292 74 I C 0.465 176.591 176.117 0.016 0.000 0.999 74 I CA -0.660 60.645 61.300 0.009 0.000 1.310 74 I CB 1.048 39.053 38.000 0.008 0.000 1.404 74 I HN 0.074 nan 8.210 nan 0.000 0.496 75 E N 5.468 125.668 120.200 -0.000 0.000 2.217 75 E HA -0.014 4.337 4.350 0.002 0.000 0.279 75 E C 0.991 177.596 176.600 0.008 0.000 1.068 75 E CA -0.013 56.383 56.400 -0.006 0.000 0.882 75 E CB 0.702 30.368 29.700 -0.057 0.000 1.039 75 E HN 0.638 nan 8.360 nan 0.000 0.418 76 H N 3.531 122.579 119.070 -0.035 0.000 2.394 76 H HA -0.184 4.373 4.556 0.002 0.000 0.297 76 H C 1.528 176.832 175.328 -0.041 0.000 1.113 76 H CA 1.929 57.956 56.048 -0.034 0.000 1.277 76 H CB 0.430 30.177 29.762 -0.026 0.000 1.370 76 H HN 0.441 nan 8.280 nan 0.000 0.506 77 S N 0.384 115.771 115.700 -0.522 0.000 2.500 77 S HA -0.095 4.376 4.470 0.002 0.000 0.239 77 S C 1.962 176.416 174.600 -0.243 0.000 0.989 77 S CA 0.879 58.775 58.200 -0.506 0.000 0.951 77 S CB -0.334 62.635 63.200 -0.385 0.000 0.759 77 S HN 0.506 nan 8.310 nan 0.000 0.523 78 S N 1.574 117.182 115.700 -0.153 0.000 2.547 78 S HA 0.226 4.698 4.470 0.002 0.000 0.235 78 S C 0.535 175.106 174.600 -0.048 0.000 0.980 78 S CA 0.140 58.281 58.200 -0.098 0.000 0.941 78 S CB -0.597 62.559 63.200 -0.073 0.000 0.763 78 S HN 0.518 nan 8.310 nan 0.000 0.532 79 L N 2.145 123.360 121.223 -0.014 0.000 2.289 79 L HA 0.462 4.803 4.340 0.002 0.000 0.285 79 L C -0.374 176.507 176.870 0.018 0.000 1.049 79 L CA -0.609 54.250 54.840 0.032 0.000 0.804 79 L CB 0.740 42.857 42.059 0.097 0.000 1.195 79 L HN -0.059 nan 8.230 nan 0.000 0.428 80 D N 4.344 124.751 120.400 0.011 0.000 2.479 80 D HA 0.376 5.017 4.640 0.002 0.000 0.218 80 D C -0.410 175.906 176.300 0.027 0.000 1.131 80 D CA -0.156 53.850 54.000 0.011 0.000 0.916 80 D CB 0.507 41.309 40.800 0.003 0.000 1.022 80 D HN 0.277 nan 8.370 nan 0.000 0.515 81 I N 4.635 125.230 120.570 0.041 0.000 2.312 81 I HA 0.268 4.439 4.170 0.002 0.000 0.290 81 I C -1.760 174.379 176.117 0.036 0.000 1.008 81 I CA -1.885 59.440 61.300 0.041 0.000 1.226 81 I CB 1.268 39.300 38.000 0.054 0.000 1.371 81 I HN 0.115 nan 8.210 nan 0.000 0.468 82 P HA 0.103 nan 4.420 nan 0.000 0.269 82 P C 0.415 177.736 177.300 0.035 0.000 1.215 82 P CA -0.222 62.898 63.100 0.034 0.000 0.780 82 P CB 0.978 32.701 31.700 0.037 0.000 0.898 83 A N 1.954 124.794 122.820 0.033 0.000 1.970 83 A HA -0.051 4.271 4.320 0.002 0.000 0.216 83 A C 0.795 178.400 177.584 0.035 0.000 1.170 83 A CA 1.098 53.154 52.037 0.032 0.000 0.645 83 A CB -0.482 18.535 19.000 0.029 0.000 0.816 83 A HN 0.656 nan 8.150 nan 0.000 0.447 84 E N 0.217 120.441 120.200 0.040 0.000 2.222 84 E HA 0.451 4.803 4.350 0.002 0.000 0.272 84 E C -0.360 176.278 176.600 0.064 0.000 0.982 84 E CA -0.292 56.137 56.400 0.049 0.000 0.842 84 E CB 1.430 31.158 29.700 0.046 0.000 1.144 84 E HN 0.414 nan 8.360 nan 0.000 0.397 85 S N 1.045 116.797 115.700 0.087 0.000 2.565 85 S HA 0.330 4.801 4.470 0.002 0.000 0.290 85 S C -0.502 174.174 174.600 0.126 0.000 1.150 85 S CA -1.064 57.210 58.200 0.123 0.000 1.058 85 S CB 1.049 64.350 63.200 0.167 0.000 1.032 85 S HN 0.400 nan 8.310 nan 0.000 0.510 86 E N 1.625 121.893 120.200 0.112 0.000 2.105 86 E HA 0.168 4.519 4.350 0.002 0.000 0.285 86 E C -0.349 176.212 176.600 -0.065 0.000 1.055 86 E CA -0.329 56.092 56.400 0.036 0.000 0.843 86 E CB 0.402 30.181 29.700 0.133 0.000 1.067 86 E HN 0.743 nan 8.360 nan 0.000 0.398 87 H N 4.062 122.913 119.070 -0.364 0.000 2.652 87 H HA 0.178 4.735 4.556 0.002 0.000 0.298 87 H C -0.957 173.939 175.328 -0.720 0.000 1.076 87 H CA -0.799 54.916 56.048 -0.555 0.000 1.360 87 H CB 0.474 29.931 29.762 -0.509 0.000 1.421 87 H HN 0.619 nan 8.280 nan 0.000 0.464 88 H N 3.817 122.780 119.070 -0.178 0.000 2.762 88 H HA 0.228 4.784 4.556 0.000 0.000 0.310 88 H C 0.932 176.157 175.328 -0.171 0.000 1.004 88 H CA 0.307 56.246 56.048 -0.180 0.000 1.267 88 H CB 1.540 31.252 29.762 -0.083 0.000 1.437 88 H HN 1.146 nan 8.280 nan 0.000 0.498 89 G N 2.726 111.429 108.800 -0.161 0.000 2.634 89 G HA2 -0.469 3.492 3.960 0.002 0.000 0.318 89 G HA3 -0.469 3.492 3.960 0.002 0.000 0.318 89 G C 1.219 176.098 174.900 -0.035 0.000 1.207 89 G CA 0.812 45.850 45.100 -0.103 0.000 0.987 89 G HN 0.585 nan 8.290 nan 0.000 0.547 90 K N 0.253 120.679 120.400 0.043 0.000 2.426 90 K HA 0.336 4.658 4.320 0.002 0.000 0.193 90 K C 0.815 177.472 176.600 0.094 0.000 1.028 90 K CA 0.025 56.376 56.287 0.107 0.000 1.047 90 K CB -0.187 32.369 32.500 0.093 0.000 0.821 90 K HN 0.428 nan 8.250 nan 0.000 0.513 91 L N 1.038 122.285 121.223 0.040 0.000 2.334 91 L HA 0.373 4.715 4.340 0.002 0.000 0.272 91 L C -0.967 175.834 176.870 -0.116 0.000 1.020 91 L CA -1.241 53.634 54.840 0.059 0.000 0.812 91 L CB 1.093 43.213 42.059 0.102 0.000 1.264 91 L HN -0.087 nan 8.230 nan 0.000 0.439 92 Y N 0.055 120.430 120.300 0.125 0.000 2.409 92 Y HA 0.590 5.141 4.550 0.002 0.000 0.343 92 Y C 0.223 176.177 175.900 0.090 0.000 0.973 92 Y CA -0.618 57.536 58.100 0.091 0.000 1.064 92 Y CB 2.276 40.741 38.460 0.008 0.000 1.207 92 Y HN 0.613 nan 8.280 nan 0.000 0.452 93 S N 1.585 117.417 115.700 0.219 0.000 2.794 93 S HA 0.857 5.329 4.470 0.002 0.000 0.299 93 S C -1.534 173.141 174.600 0.124 0.000 1.179 93 S CA -1.230 57.061 58.200 0.152 0.000 0.838 93 S CB 2.841 66.117 63.200 0.126 0.000 1.206 93 S HN 0.548 nan 8.310 nan 0.000 0.523 94 K N 0.079 120.531 120.400 0.086 0.000 2.561 94 K HA 0.331 4.653 4.320 0.002 0.000 0.254 94 K C -1.693 174.936 176.600 0.048 0.000 0.942 94 K CA -0.401 55.926 56.287 0.067 0.000 0.818 94 K CB 2.352 34.884 32.500 0.053 0.000 1.306 94 K HN 0.629 nan 8.250 nan 0.000 0.435 95 E N 3.393 123.620 120.200 0.045 0.000 2.044 95 E HA 0.214 4.565 4.350 0.002 0.000 0.282 95 E C -0.578 176.037 176.600 0.025 0.000 1.031 95 E CA -0.311 56.108 56.400 0.031 0.000 0.824 95 E CB 0.712 30.431 29.700 0.031 0.000 1.076 95 E HN 0.374 nan 8.360 nan 0.000 0.395 96 I N 4.109 124.690 120.570 0.019 0.000 2.312 96 I HA 0.096 4.267 4.170 0.002 0.000 0.291 96 I C 0.193 176.317 176.117 0.013 0.000 1.031 96 I CA -0.365 60.945 61.300 0.017 0.000 1.293 96 I CB 0.627 38.636 38.000 0.014 0.000 1.403 96 I HN 0.099 nan 8.210 nan 0.000 0.484 97 K N 6.294 126.701 120.400 0.013 0.000 2.249 97 K HA 0.436 4.757 4.320 0.002 0.000 0.280 97 K C -0.625 175.976 176.600 0.003 0.000 1.033 97 K CA -0.291 56.001 56.287 0.007 0.000 0.946 97 K CB 0.883 33.388 32.500 0.007 0.000 1.005 97 K HN 0.470 nan 8.250 nan 0.000 0.469 98 L N 3.685 124.907 121.223 -0.001 0.000 2.313 98 L HA 0.165 4.507 4.340 0.002 0.000 0.282 98 L C 0.094 176.957 176.870 -0.012 0.000 1.092 98 L CA -0.203 54.633 54.840 -0.006 0.000 0.831 98 L CB 0.807 42.863 42.059 -0.005 0.000 1.159 98 L HN 0.505 nan 8.230 nan 0.000 0.442 99 K N 3.320 123.705 120.400 -0.024 0.000 2.155 99 K HA 0.060 4.381 4.320 0.002 0.000 0.240 99 K C -0.114 176.469 176.600 -0.028 0.000 1.193 99 K CA -0.238 56.031 56.287 -0.030 0.000 1.104 99 K CB 0.044 32.510 32.500 -0.057 0.000 1.558 99 K HN 0.290 nan 8.250 nan 0.000 0.313 100 Q N 2.058 121.850 119.800 -0.013 0.000 2.377 100 Q HA 0.351 4.692 4.340 0.002 0.000 0.249 100 Q C 0.146 176.147 176.000 0.001 0.000 1.005 100 Q CA 0.237 56.036 55.803 -0.007 0.000 0.912 100 Q CB 0.769 29.506 28.738 -0.003 0.000 1.223 100 Q HN 0.636 nan 8.270 nan 0.000 0.459 101 G N 3.030 111.834 108.800 0.006 0.000 2.756 101 G HA2 -0.173 3.788 3.960 0.002 0.000 0.678 101 G HA3 -0.173 3.788 3.960 0.002 0.000 0.678 101 G C -0.832 174.092 174.900 0.041 0.000 1.349 101 G CA -0.448 44.665 45.100 0.022 0.000 0.847 101 G HN 0.702 nan 8.290 nan 0.000 0.548 102 I N 1.127 121.731 120.570 0.056 0.000 2.328 102 I HA 0.337 4.508 4.170 0.002 0.000 0.287 102 I C 0.603 176.749 176.117 0.048 0.000 1.012 102 I CA -0.465 60.883 61.300 0.081 0.000 1.195 102 I CB 1.387 39.449 38.000 0.103 0.000 1.350 102 I HN 0.535 nan 8.210 nan 0.000 0.464 103 E N 2.589 122.816 120.200 0.045 0.000 2.349 103 E HA 0.075 4.427 4.350 0.002 0.000 0.262 103 E C 1.353 177.970 176.600 0.028 0.000 1.088 103 E CA -0.017 56.401 56.400 0.029 0.000 0.899 103 E CB 1.129 30.843 29.700 0.023 0.000 1.044 103 E HN 0.727 nan 8.360 nan 0.000 0.420 104 T N -0.875 113.689 114.554 0.017 0.000 2.680 104 T HA -0.347 4.005 4.350 0.002 0.000 0.268 104 T C 1.615 176.326 174.700 0.018 0.000 1.033 104 T CA 2.062 64.170 62.100 0.013 0.000 1.152 104 T CB -0.150 68.722 68.868 0.007 0.000 0.859 104 T HN 0.616 nan 8.240 nan 0.000 0.452 105 E N -0.052 120.162 120.200 0.023 0.000 2.051 105 E HA -0.181 4.170 4.350 0.002 0.000 0.192 105 E C 2.221 178.844 176.600 0.039 0.000 0.991 105 E CA 1.536 57.951 56.400 0.026 0.000 0.799 105 E CB -0.257 29.458 29.700 0.025 0.000 0.748 105 E HN 0.550 nan 8.360 nan 0.000 0.449 106 M N 0.636 120.270 119.600 0.056 0.000 2.175 106 M HA 0.012 4.493 4.480 0.002 0.000 0.264 106 M C 1.954 178.297 176.300 0.072 0.000 1.063 106 M CA 1.726 57.082 55.300 0.094 0.000 1.119 106 M CB -0.279 32.405 32.600 0.139 0.000 1.377 106 M HN 0.173 nan 8.290 nan 0.000 0.415 107 A N -0.180 122.664 122.820 0.040 0.000 1.902 107 A HA -0.200 4.121 4.320 0.002 0.000 0.217 107 A C 2.184 179.762 177.584 -0.010 0.000 1.181 107 A CA 2.006 54.042 52.037 -0.001 0.000 0.623 107 A CB -0.648 18.348 19.000 -0.007 0.000 0.818 107 A HN 0.568 nan 8.150 nan 0.000 0.443 108 K N -0.111 120.291 120.400 0.004 0.000 2.148 108 K HA -0.082 4.239 4.320 0.002 0.000 0.204 108 K C 1.907 178.512 176.600 0.008 0.000 1.050 108 K CA 1.453 57.741 56.287 0.002 0.000 0.942 108 K CB -0.061 32.443 32.500 0.006 0.000 0.724 108 K HN 0.480 nan 8.250 nan 0.000 0.446 109 K N 0.261 120.675 120.400 0.023 0.000 2.155 109 K HA -0.009 4.312 4.320 0.002 0.000 0.203 109 K C 1.931 178.543 176.600 0.019 0.000 1.052 109 K CA 0.867 57.173 56.287 0.032 0.000 0.948 109 K CB 0.038 32.573 32.500 0.058 0.000 0.728 109 K HN 0.102 nan 8.250 nan 0.000 0.448 110 I N 1.470 122.037 120.570 -0.006 0.000 2.193 110 I HA -0.263 3.908 4.170 0.002 0.000 0.240 110 I C 2.755 178.851 176.117 -0.035 0.000 1.084 110 I CA 1.631 62.900 61.300 -0.053 0.000 1.365 110 I CB -0.647 37.267 38.000 -0.143 0.000 1.064 110 I HN 0.299 nan 8.210 nan 0.000 0.410 111 T N -0.707 113.826 114.554 -0.034 0.000 2.788 111 T HA -0.251 4.100 4.350 0.002 0.000 0.268 111 T C 1.837 176.528 174.700 -0.016 0.000 1.044 111 T CA 1.618 63.700 62.100 -0.030 0.000 1.139 111 T CB -0.315 68.533 68.868 -0.033 0.000 0.867 111 T HN 0.180 nan 8.240 nan 0.000 0.454 112 K N 0.893 121.289 120.400 -0.007 0.000 2.057 112 K HA 0.105 4.426 4.320 0.002 0.000 0.207 112 K C 2.319 178.922 176.600 0.005 0.000 1.049 112 K CA 0.974 57.261 56.287 0.001 0.000 0.931 112 K CB -0.690 31.815 32.500 0.007 0.000 0.714 112 K HN 0.387 nan 8.250 nan 0.000 0.440 113 L N 0.564 121.792 121.223 0.008 0.000 2.046 113 L HA -0.154 4.187 4.340 0.002 0.000 0.208 113 L C 2.019 178.896 176.870 0.011 0.000 1.077 113 L CA 1.466 56.315 54.840 0.015 0.000 0.747 113 L CB -0.312 41.761 42.059 0.023 0.000 0.896 113 L HN 0.150 nan 8.230 nan 0.000 0.432 114 V N 0.287 120.203 119.914 0.004 0.000 2.255 114 V HA -0.339 3.782 4.120 0.002 0.000 0.247 114 V C 2.537 178.631 176.094 0.000 0.000 1.051 114 V CA 1.963 64.265 62.300 0.002 0.000 1.018 114 V CB -0.608 31.210 31.823 -0.009 0.000 0.641 114 V HN 0.445 nan 8.190 nan 0.000 0.445 115 K N 0.170 120.568 120.400 -0.004 0.000 2.034 115 K HA -0.248 4.073 4.320 0.002 0.000 0.214 115 K C 1.855 178.455 176.600 0.001 0.000 1.051 115 K CA 2.049 58.334 56.287 -0.003 0.000 0.931 115 K CB -0.512 31.985 32.500 -0.004 0.000 0.715 115 K HN 0.561 nan 8.250 nan 0.000 0.446 116 D N 0.223 120.625 120.400 0.004 0.000 2.218 116 D HA -0.118 4.523 4.640 0.002 0.000 0.204 116 D C 1.845 178.150 176.300 0.008 0.000 0.976 116 D CA 1.439 55.444 54.000 0.007 0.000 0.853 116 D CB -0.250 40.556 40.800 0.010 0.000 0.939 116 D HN 0.259 nan 8.370 nan 0.000 0.481 117 S N 0.095 115.800 115.700 0.009 0.000 2.522 117 S HA -0.047 4.424 4.470 0.002 0.000 0.227 117 S C 1.036 175.641 174.600 0.008 0.000 0.986 117 S CA 0.120 58.326 58.200 0.010 0.000 0.929 117 S CB 0.137 63.345 63.200 0.014 0.000 0.769 117 S HN -0.014 nan 8.310 nan 0.000 0.529 118 K N -0.430 119.973 120.400 0.006 0.000 3.547 118 K HA -0.162 4.160 4.320 0.002 0.000 0.309 118 K C 0.069 176.672 176.600 0.004 0.000 1.324 118 K CA 0.865 57.154 56.287 0.004 0.000 0.988 118 K CB -2.723 29.779 32.500 0.004 0.000 1.261 118 K HN 0.573 nan 8.250 nan 0.000 0.444 119 I N 2.601 123.175 120.570 0.007 0.000 2.815 119 I HA -0.101 4.070 4.170 0.002 0.000 0.291 119 I C 1.221 177.340 176.117 0.004 0.000 1.209 119 I CA 0.555 61.861 61.300 0.009 0.000 1.431 119 I CB 0.249 38.260 38.000 0.018 0.000 1.351 119 I HN -0.100 nan 8.210 nan 0.000 0.585 120 K N 6.653 127.056 120.400 0.004 0.000 2.502 120 K HA 0.261 4.583 4.320 0.002 0.000 0.244 120 K C -0.692 175.905 176.600 -0.006 0.000 1.249 120 K CA -0.088 56.199 56.287 -0.001 0.000 1.193 120 K CB -0.280 32.220 32.500 0.000 0.000 1.674 120 K HN 0.505 nan 8.250 nan 0.000 0.302 121 V N -1.651 118.255 119.914 -0.014 0.000 3.040 121 V HA 0.421 4.542 4.120 0.002 0.000 0.312 121 V C -0.826 175.239 176.094 -0.048 0.000 1.115 121 V CA -1.269 61.011 62.300 -0.032 0.000 0.998 121 V CB 1.994 33.797 31.823 -0.035 0.000 1.042 121 V HN 0.355 nan 8.190 nan 0.000 0.433 122 Q N 1.310 121.069 119.800 -0.068 0.000 2.226 122 Q HA 0.733 5.074 4.340 0.002 0.000 0.256 122 Q C -0.385 175.553 176.000 -0.103 0.000 0.962 122 Q CA -0.493 55.267 55.803 -0.071 0.000 0.887 122 Q CB 2.054 30.753 28.738 -0.066 0.000 1.282 122 Q HN 1.029 nan 8.270 nan 0.000 0.449 123 T N -1.027 113.474 114.554 -0.088 0.000 2.861 123 T HA 0.475 4.826 4.350 0.002 0.000 0.287 123 T C -0.612 174.037 174.700 -0.084 0.000 1.003 123 T CA -0.982 61.055 62.100 -0.104 0.000 0.977 123 T CB 1.405 70.219 68.868 -0.090 0.000 0.996 123 T HN 0.475 nan 8.240 nan 0.000 0.448 124 Q N 2.230 121.974 119.800 -0.093 0.000 2.339 124 Q HA 0.450 4.791 4.340 0.002 0.000 0.268 124 Q C -0.823 175.137 176.000 -0.067 0.000 1.027 124 Q CA -0.567 55.193 55.803 -0.072 0.000 0.759 124 Q CB 2.113 30.808 28.738 -0.073 0.000 1.244 124 Q HN 0.694 nan 8.270 nan 0.000 0.464 125 I N 4.495 125.035 120.570 -0.050 0.000 2.308 125 I HA 0.057 4.228 4.170 0.002 0.000 0.293 125 I C 0.113 176.210 176.117 -0.033 0.000 1.078 125 I CA 0.251 61.526 61.300 -0.041 0.000 1.292 125 I CB 0.182 38.164 38.000 -0.030 0.000 1.423 125 I HN 0.480 nan 8.210 nan 0.000 0.493 126 Q N 4.740 124.520 119.800 -0.034 0.000 2.456 126 Q HA 0.678 5.019 4.340 0.002 0.000 0.284 126 Q C 0.388 176.377 176.000 -0.019 0.000 1.061 126 Q CA -0.658 55.129 55.803 -0.026 0.000 0.799 126 Q CB 1.955 30.675 28.738 -0.031 0.000 1.445 126 Q HN 0.649 nan 8.270 nan 0.000 0.411 127 G N 1.815 110.607 108.800 -0.014 0.000 2.660 127 G HA2 -0.400 3.561 3.960 0.002 0.000 0.321 127 G HA3 -0.400 3.561 3.960 0.002 0.000 0.321 127 G C 0.063 174.960 174.900 -0.004 0.000 1.246 127 G CA 0.833 45.928 45.100 -0.009 0.000 1.000 127 G HN 0.745 nan 8.290 nan 0.000 0.550 128 E N 1.356 121.554 120.200 -0.002 0.000 2.989 128 E HA 0.355 4.706 4.350 0.002 0.000 0.207 128 E C 0.571 177.175 176.600 0.007 0.000 0.989 128 E CA 0.280 56.684 56.400 0.006 0.000 1.186 128 E CB 0.272 29.977 29.700 0.008 0.000 1.141 128 E HN 0.661 nan 8.360 nan 0.000 0.454 129 Q N -2.066 117.729 119.800 -0.008 0.000 2.943 129 Q HA 0.658 5.000 4.340 0.002 0.000 0.328 129 Q C -0.995 174.981 176.000 -0.040 0.000 0.934 129 Q CA -1.032 54.761 55.803 -0.017 0.000 0.782 129 Q CB 1.752 30.478 28.738 -0.020 0.000 1.470 129 Q HN -0.068 nan 8.270 nan 0.000 0.503 130 V N 0.778 120.654 119.914 -0.063 0.000 2.482 130 V HA 0.479 4.600 4.120 0.002 0.000 0.295 130 V C -0.835 175.181 176.094 -0.129 0.000 1.026 130 V CA -0.634 61.611 62.300 -0.092 0.000 0.856 130 V CB 1.402 33.161 31.823 -0.108 0.000 1.001 130 V HN 0.710 nan 8.190 nan 0.000 0.424 131 R N 3.675 124.085 120.500 -0.151 0.000 2.308 131 R HA 0.665 5.006 4.340 0.002 0.000 0.305 131 R C -1.224 174.871 176.300 -0.342 0.000 1.053 131 R CA -0.265 55.700 56.100 -0.225 0.000 0.957 131 R CB 1.374 31.578 30.300 -0.161 0.000 1.022 131 R HN 0.526 nan 8.270 nan 0.000 0.461 132 V N 4.375 123.907 119.914 -0.638 0.000 2.357 132 V HA 0.329 4.451 4.120 0.002 0.000 0.284 132 V C -0.331 175.433 176.094 -0.549 0.000 1.018 132 V CA -0.567 61.318 62.300 -0.692 0.000 0.841 132 V CB 1.695 32.864 31.823 -1.091 0.000 0.991 132 V HN 0.846 nan 8.190 nan 0.000 0.437 133 T N 3.659 118.042 114.554 -0.284 0.000 2.829 133 T HA 0.818 5.170 4.350 0.002 0.000 0.280 133 T C 0.232 174.874 174.700 -0.097 0.000 0.999 133 T CA -0.377 61.625 62.100 -0.163 0.000 0.983 133 T CB 1.794 70.592 68.868 -0.116 0.000 0.968 133 T HN 1.025 nan 8.240 nan 0.000 0.446 134 G N 0.817 109.590 108.800 -0.046 0.000 2.660 134 G HA2 0.452 4.413 3.960 0.002 0.000 0.290 134 G HA3 0.452 4.413 3.960 0.002 0.000 0.290 134 G C 0.186 175.089 174.900 0.005 0.000 1.432 134 G CA -0.636 44.455 45.100 -0.015 0.000 0.807 134 G HN 0.589 nan 8.290 nan 0.000 0.485 135 K N -0.688 119.716 120.400 0.007 0.000 2.167 135 K HA 0.112 4.434 4.320 0.002 0.000 0.203 135 K C 0.865 177.478 176.600 0.022 0.000 1.052 135 K CA 0.860 57.154 56.287 0.011 0.000 0.956 135 K CB 0.004 32.508 32.500 0.007 0.000 0.735 135 K HN 0.323 nan 8.250 nan 0.000 0.451 136 S N -0.038 115.678 115.700 0.027 0.000 2.449 136 S HA 0.276 4.747 4.470 0.002 0.000 0.310 136 S C 0.441 175.072 174.600 0.052 0.000 1.096 136 S CA -0.767 57.453 58.200 0.033 0.000 1.095 136 S CB 1.267 64.482 63.200 0.025 0.000 1.007 136 S HN 0.221 nan 8.310 nan 0.000 0.474 137 R N 2.729 123.261 120.500 0.053 0.000 2.092 137 R HA -0.024 4.317 4.340 0.002 0.000 0.231 137 R C 1.444 177.777 176.300 0.055 0.000 1.119 137 R CA 1.273 57.416 56.100 0.072 0.000 0.970 137 R CB -0.167 30.171 30.300 0.063 0.000 0.864 137 R HN 0.645 nan 8.270 nan 0.000 0.440 138 D N 0.746 121.165 120.400 0.031 0.000 2.149 138 D HA -0.152 4.490 4.640 0.002 0.000 0.198 138 D C 1.040 177.355 176.300 0.024 0.000 0.990 138 D CA 1.266 55.276 54.000 0.016 0.000 0.839 138 D CB 0.079 40.884 40.800 0.009 0.000 0.948 138 D HN 0.162 nan 8.370 nan 0.000 0.460 139 D N 0.301 120.723 120.400 0.038 0.000 2.091 139 D HA -0.060 4.581 4.640 0.002 0.000 0.199 139 D C 2.409 178.758 176.300 0.082 0.000 0.980 139 D CA 0.209 54.236 54.000 0.044 0.000 0.831 139 D CB -0.472 40.353 40.800 0.041 0.000 0.987 139 D HN 0.231 nan 8.370 nan 0.000 0.460 140 L N 0.847 122.148 121.223 0.130 0.000 2.089 140 L HA -0.249 4.093 4.340 0.002 0.000 0.213 140 L C 2.493 179.444 176.870 0.135 0.000 1.079 140 L CA 1.211 56.216 54.840 0.275 0.000 0.758 140 L CB -0.382 41.879 42.059 0.336 0.000 0.891 140 L HN 0.091 nan 8.230 nan 0.000 0.433 141 Q N -0.602 119.214 119.800 0.026 0.000 2.123 141 Q HA -0.126 4.215 4.340 0.002 0.000 0.199 141 Q C 2.447 178.391 176.000 -0.093 0.000 0.966 141 Q CA 1.524 57.278 55.803 -0.082 0.000 0.845 141 Q CB -0.303 28.393 28.738 -0.069 0.000 0.907 141 Q HN 0.548 nan 8.270 nan 0.000 0.439 142 A N 0.776 123.578 122.820 -0.030 0.000 1.892 142 A HA -0.168 4.154 4.320 0.002 0.000 0.218 142 A C 2.453 180.018 177.584 -0.033 0.000 1.188 142 A CA 1.786 53.807 52.037 -0.028 0.000 0.631 142 A CB -0.873 18.126 19.000 -0.002 0.000 0.822 142 A HN 0.209 nan 8.150 nan 0.000 0.447 143 V N 0.119 120.042 119.914 0.015 0.000 2.324 143 V HA -0.320 3.801 4.120 0.002 0.000 0.250 143 V C 2.410 178.464 176.094 -0.066 0.000 1.060 143 V CA 2.186 64.523 62.300 0.061 0.000 1.042 143 V CB -0.745 31.227 31.823 0.249 0.000 0.650 143 V HN 0.583 nan 8.190 nan 0.000 0.450 144 I N -0.469 119.924 120.570 -0.295 0.000 2.142 144 I HA -0.245 3.926 4.170 0.002 0.000 0.240 144 I C 2.766 178.632 176.117 -0.417 0.000 1.078 144 I CA 1.392 62.269 61.300 -0.706 0.000 1.343 144 I CB -0.462 36.951 38.000 -0.980 0.000 1.046 144 I HN 0.324 nan 8.210 nan 0.000 0.405 145 Q N 0.156 119.814 119.800 -0.236 0.000 2.135 145 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 145 Q C 2.279 178.253 176.000 -0.043 0.000 0.981 145 Q CA 1.487 57.221 55.803 -0.115 0.000 0.856 145 Q CB -0.618 28.075 28.738 -0.076 0.000 0.902 145 Q HN 0.430 nan 8.270 nan 0.000 0.425 146 L N 0.182 121.386 121.223 -0.031 0.000 1.970 146 L HA -0.156 4.186 4.340 0.002 0.000 0.212 146 L C 2.294 179.198 176.870 0.056 0.000 1.071 146 L CA 1.443 56.292 54.840 0.015 0.000 0.751 146 L CB -0.600 41.471 42.059 0.019 0.000 0.889 146 L HN -0.050 nan 8.230 nan 0.000 0.432 147 V N -0.506 119.455 119.914 0.079 0.000 2.427 147 V HA -0.263 3.858 4.120 0.002 0.000 0.248 147 V C 2.566 178.827 176.094 0.279 0.000 1.051 147 V CA 1.825 64.228 62.300 0.173 0.000 1.048 147 V CB -0.594 31.342 31.823 0.188 0.000 0.666 147 V HN 0.441 nan 8.190 nan 0.000 0.456 148 K N -0.188 120.357 120.400 0.242 0.000 2.057 148 K HA -0.142 4.180 4.320 0.002 0.000 0.207 148 K C 2.396 179.087 176.600 0.151 0.000 1.049 148 K CA 1.687 58.119 56.287 0.241 0.000 0.931 148 K CB -0.270 32.319 32.500 0.150 0.000 0.714 148 K HN 0.333 nan 8.250 nan 0.000 0.440 149 S N 0.581 116.340 115.700 0.100 0.000 2.428 149 S HA 0.008 4.479 4.470 0.002 0.000 0.230 149 S C 0.857 175.506 174.600 0.082 0.000 1.014 149 S CA 0.491 58.734 58.200 0.073 0.000 0.957 149 S CB 0.004 63.233 63.200 0.047 0.000 0.784 149 S HN 0.385 nan 8.310 nan 0.000 0.499 150 A N 1.244 124.128 122.820 0.108 0.000 2.249 150 A HA 0.435 4.756 4.320 0.002 0.000 0.281 150 A C 0.362 178.012 177.584 0.111 0.000 1.127 150 A CA -0.265 51.833 52.037 0.103 0.000 0.833 150 A CB 0.328 19.398 19.000 0.117 0.000 1.140 150 A HN 0.194 nan 8.150 nan 0.000 0.502 151 E N 0.505 120.759 120.200 0.091 0.000 3.646 151 E HA 0.201 4.552 4.350 0.002 0.000 0.211 151 E C 0.634 177.276 176.600 0.071 0.000 1.034 151 E CA -0.036 56.402 56.400 0.063 0.000 1.341 151 E CB 0.289 30.008 29.700 0.033 0.000 1.202 151 E HN 0.606 nan 8.360 nan 0.000 0.447 152 L N -0.585 120.722 121.223 0.140 0.000 2.349 152 L HA -0.104 4.238 4.340 0.002 0.000 0.220 152 L C 1.553 178.464 176.870 0.068 0.000 1.130 152 L CA 1.518 56.447 54.840 0.148 0.000 0.791 152 L CB -0.255 41.967 42.059 0.273 0.000 0.918 152 L HN 0.484 nan 8.230 nan 0.000 0.444 153 G N -0.780 108.009 108.800 -0.018 0.000 2.421 153 G HA2 -0.132 3.829 3.960 0.002 0.000 0.188 153 G HA3 -0.132 3.829 3.960 0.002 0.000 0.188 153 G C 0.061 174.856 174.900 -0.176 0.000 1.001 153 G CA 0.073 45.128 45.100 -0.075 0.000 0.693 153 G HN 0.455 nan 8.290 nan 0.000 0.479 154 Q N -0.102 119.499 119.800 -0.332 0.000 2.482 154 Q HA 0.689 5.030 4.340 0.002 0.000 0.286 154 Q C -3.418 172.109 176.000 -0.788 0.000 1.007 154 Q CA -1.941 53.596 55.803 -0.443 0.000 0.801 154 Q CB 2.578 31.110 28.738 -0.342 0.000 1.455 154 Q HN 0.098 nan 8.270 nan 0.000 0.398 155 P HA 0.312 nan 4.420 nan 0.000 0.274 155 P C -1.334 175.557 177.300 -0.682 0.000 1.231 155 P CA -0.049 62.742 63.100 -0.515 0.000 0.790 155 P CB 0.285 31.835 31.700 -0.250 0.000 0.951 156 F N 0.342 120.197 119.950 -0.158 0.000 2.561 156 F HA 0.527 5.055 4.527 0.001 0.000 0.321 156 F C 0.538 176.027 175.800 -0.518 0.000 1.065 156 F CA -0.524 57.273 58.000 -0.337 0.000 0.934 156 F CB 1.742 40.510 39.000 -0.386 0.000 1.215 156 F HN 0.192 nan 8.300 nan 0.000 0.471 157 Q N 0.668 120.227 119.800 -0.401 0.000 2.445 157 Q HA 0.722 5.063 4.340 0.002 0.000 0.281 157 Q C -1.764 173.806 176.000 -0.716 0.000 1.101 157 Q CA -0.627 54.922 55.803 -0.422 0.000 0.833 157 Q CB 2.429 31.097 28.738 -0.117 0.000 1.416 157 Q HN 0.414 nan 8.270 nan 0.000 0.451 158 F N 1.483 121.489 119.950 0.092 0.000 2.539 158 F HA 0.523 5.052 4.527 0.002 0.000 0.328 158 F C -0.203 175.637 175.800 0.066 0.000 1.148 158 F CA -0.870 57.146 58.000 0.026 0.000 0.940 158 F CB 1.072 40.041 39.000 -0.052 0.000 1.194 158 F HN 0.577 nan 8.300 nan 0.000 0.438 159 N N 0.176 118.886 118.700 0.016 0.000 3.229 159 N HA 0.416 5.157 4.740 0.002 0.000 0.315 159 N C -0.543 174.796 175.510 -0.285 0.000 1.520 159 N CA -1.321 51.738 53.050 0.016 0.000 0.769 159 N CB 0.246 38.797 38.487 0.106 0.000 1.766 159 N HN 0.369 nan 8.380 nan 0.000 0.618 160 N N -1.580 117.122 118.700 0.003 0.000 2.705 160 N HA -0.190 4.551 4.740 0.002 0.000 0.255 160 N C -1.633 173.844 175.510 -0.056 0.000 1.008 160 N CA 0.128 53.185 53.050 0.013 0.000 0.742 160 N CB -1.643 36.837 38.487 -0.013 0.000 0.906 160 N HN 0.486 nan 8.380 nan 0.000 0.541 161 F N 1.254 121.279 119.950 0.124 0.000 2.519 161 F HA 0.202 4.730 4.527 0.003 0.000 0.375 161 F C 1.556 177.405 175.800 0.083 0.000 1.084 161 F CA 0.152 58.230 58.000 0.129 0.000 1.147 161 F CB 0.489 39.544 39.000 0.093 0.000 1.088 161 F HN -0.062 nan 8.300 nan 0.000 0.555 162 R N 2.542 123.148 120.500 0.176 0.000 2.711 162 R HA 0.325 4.666 4.340 0.002 0.000 0.284 162 R C -0.527 175.836 176.300 0.106 0.000 0.968 162 R CA -1.119 55.048 56.100 0.112 0.000 0.924 162 R CB 1.601 31.934 30.300 0.055 0.000 1.162 162 R HN 0.457 nan 8.270 nan 0.000 0.465 163 D N 0.000 120.449 120.400 0.081 0.000 6.856 163 D HA 0.000 4.641 4.640 0.002 0.000 0.175 163 D CA 0.000 54.040 54.000 0.066 0.000 0.868 163 D CB 0.000 40.830 40.800 0.051 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683