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 31bi_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNCTLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSSV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.173 176.094 0.132 0.000 1.182 3 V CA 0.000 62.351 62.300 0.085 0.000 1.235 3 V CB 0.000 31.869 31.823 0.076 0.000 1.184 4 R N 3.040 123.652 120.500 0.187 0.000 2.438 4 R HA 0.742 5.075 4.340 -0.012 0.000 0.287 4 R C -0.323 176.205 176.300 0.380 0.000 1.077 4 R CA 0.043 56.284 56.100 0.234 0.000 1.034 4 R CB 1.355 31.755 30.300 0.167 0.000 0.993 4 R HN 0.784 nan 8.270 nan 0.000 0.459 5 S N 2.026 117.904 115.700 0.295 0.000 2.542 5 S HA 0.524 4.987 4.470 -0.012 0.000 0.293 5 S C -1.430 173.348 174.600 0.297 0.000 1.089 5 S CA -0.701 57.656 58.200 0.261 0.000 0.961 5 S CB 1.608 64.899 63.200 0.151 0.000 1.062 5 S HN 0.183 nan 8.310 nan 0.000 0.483 6 L N 3.203 124.607 121.223 0.301 0.000 2.362 6 L HA 0.497 4.830 4.340 -0.012 0.000 0.275 6 L C -0.386 176.595 176.870 0.185 0.000 0.998 6 L CA -0.526 54.492 54.840 0.296 0.000 0.820 6 L CB 1.546 43.860 42.059 0.425 0.000 1.270 6 L HN 0.605 nan 8.230 nan 0.000 0.415 7 N N 2.795 121.596 118.700 0.169 0.000 2.530 7 N HA 0.570 5.303 4.740 -0.012 0.000 0.277 7 N C -0.538 175.036 175.510 0.106 0.000 1.168 7 N CA -0.132 52.988 53.050 0.116 0.000 0.979 7 N CB 1.515 40.050 38.487 0.081 0.000 1.141 7 N HN 0.718 nan 8.380 nan 0.000 0.459 8 C N -1.031 118.303 119.300 0.057 0.000 3.292 8 C HA 0.571 5.024 4.460 -0.012 0.000 0.368 8 C C -0.128 174.900 174.990 0.065 0.000 1.141 8 C CA -1.015 58.003 59.018 -0.002 0.000 1.194 8 C CB 0.947 28.607 27.740 -0.134 0.000 1.533 8 C HN 0.798 nan 8.230 nan 0.000 0.532 9 T N 1.268 115.841 114.554 0.031 0.000 2.940 9 T HA 0.811 5.154 4.350 -0.012 0.000 0.288 9 T C -0.854 173.890 174.700 0.072 0.000 1.033 9 T CA -0.673 61.483 62.100 0.094 0.000 1.033 9 T CB 1.449 70.346 68.868 0.049 0.000 1.079 9 T HN 0.830 nan 8.240 nan 0.000 0.496 10 L N 1.104 122.406 121.223 0.132 0.000 2.346 10 L HA 0.684 5.016 4.340 -0.012 0.000 0.274 10 L C 0.127 177.098 176.870 0.168 0.000 1.007 10 L CA -0.715 54.175 54.840 0.083 0.000 0.818 10 L CB 1.852 43.840 42.059 -0.119 0.000 1.284 10 L HN 0.831 nan 8.230 nan 0.000 0.424 11 R N 0.724 121.356 120.500 0.220 0.000 2.686 11 R HA 0.392 4.725 4.340 -0.012 0.000 0.283 11 R C -0.947 175.447 176.300 0.157 0.000 0.978 11 R CA -0.689 55.510 56.100 0.166 0.000 0.897 11 R CB 2.137 32.483 30.300 0.075 0.000 1.192 11 R HN 0.773 nan 8.270 nan 0.000 0.457 12 D N 0.623 121.001 120.400 -0.038 0.000 2.393 12 D HA -0.051 4.582 4.640 -0.012 0.000 0.246 12 D C 0.608 176.747 176.300 -0.268 0.000 1.275 12 D CA -0.180 53.568 54.000 -0.419 0.000 0.979 12 D CB 0.711 41.202 40.800 -0.515 0.000 1.101 12 D HN 0.439 nan 8.370 nan 0.000 0.505 13 S N -1.452 114.058 115.700 -0.316 0.000 2.603 13 S HA -0.114 4.348 4.470 -0.012 0.000 0.229 13 S C 1.046 175.588 174.600 -0.095 0.000 0.972 13 S CA 0.352 58.452 58.200 -0.166 0.000 0.935 13 S CB -0.416 62.682 63.200 -0.171 0.000 0.769 13 S HN 0.563 nan 8.310 nan 0.000 0.536 14 Q N -0.137 119.604 119.800 -0.098 0.000 2.179 14 Q HA 0.271 4.604 4.340 -0.012 0.000 0.213 14 Q C -0.256 175.756 176.000 0.021 0.000 0.833 14 Q CA -0.125 55.671 55.803 -0.012 0.000 0.990 14 Q CB 0.450 29.190 28.738 0.003 0.000 1.132 14 Q HN 0.508 nan 8.270 nan 0.000 0.493 15 Q N 0.410 120.188 119.800 -0.038 0.000 2.466 15 Q HA -0.140 4.192 4.340 -0.012 0.000 0.248 15 Q C -1.063 174.881 176.000 -0.093 0.000 0.791 15 Q CA 0.762 56.565 55.803 -0.001 0.000 1.225 15 Q CB -0.918 27.874 28.738 0.090 0.000 1.418 15 Q HN 0.211 nan 8.270 nan 0.000 0.662 16 K N 0.535 120.776 120.400 -0.266 0.000 2.339 16 K HA 0.428 4.741 4.320 -0.012 0.000 0.286 16 K C -0.108 176.431 176.600 -0.101 0.000 1.050 16 K CA -0.007 56.084 56.287 -0.327 0.000 0.956 16 K CB 1.228 33.476 32.500 -0.420 0.000 0.990 16 K HN 0.049 nan 8.250 nan 0.000 0.475 17 S N 2.328 117.994 115.700 -0.056 0.000 2.632 17 S HA 0.372 4.834 4.470 -0.012 0.000 0.271 17 S C -0.300 174.314 174.600 0.023 0.000 1.260 17 S CA -0.856 57.348 58.200 0.008 0.000 1.010 17 S CB 0.608 63.814 63.200 0.010 0.000 0.965 17 S HN 0.246 nan 8.310 nan 0.000 0.534 18 L N 2.324 123.577 121.223 0.050 0.000 2.317 18 L HA 0.712 5.044 4.340 -0.012 0.000 0.281 18 L C -0.158 176.711 176.870 -0.001 0.000 1.024 18 L CA -0.494 54.380 54.840 0.056 0.000 0.810 18 L CB 1.293 43.431 42.059 0.130 0.000 1.240 18 L HN 0.573 nan 8.230 nan 0.000 0.427 19 V N 0.634 120.543 119.914 -0.009 0.000 3.007 19 V HA 0.596 4.709 4.120 -0.012 0.000 0.311 19 V C -0.196 175.872 176.094 -0.043 0.000 1.120 19 V CA -1.004 61.272 62.300 -0.041 0.000 0.980 19 V CB 2.348 34.156 31.823 -0.025 0.000 1.033 19 V HN 0.630 nan 8.190 nan 0.000 0.429 20 M N 3.384 122.941 119.600 -0.072 0.000 2.251 20 M HA 0.183 4.655 4.480 -0.012 0.000 0.346 20 M C 1.429 177.705 176.300 -0.040 0.000 1.499 20 M CA 0.516 55.775 55.300 -0.070 0.000 1.128 20 M CB 1.150 33.685 32.600 -0.109 0.000 1.809 20 M HN 1.154 nan 8.290 nan 0.000 0.464 21 S N 3.889 119.579 115.700 -0.016 0.000 2.309 21 S HA 0.102 4.564 4.470 -0.012 0.000 0.206 21 S C 0.906 175.504 174.600 -0.004 0.000 1.028 21 S CA 0.956 59.158 58.200 0.002 0.000 0.972 21 S CB -0.044 63.172 63.200 0.027 0.000 0.961 21 S HN 0.798 nan 8.310 nan 0.000 0.449 22 G N 0.182 108.987 108.800 0.007 0.000 2.702 22 G HA2 0.506 4.459 3.960 -0.012 0.000 0.254 22 G HA3 0.506 4.459 3.960 -0.012 0.000 0.254 22 G C -1.959 172.903 174.900 -0.063 0.000 1.380 22 G CA -0.596 44.506 45.100 0.003 0.000 1.042 22 G HN 0.370 nan 8.290 nan 0.000 0.557 23 P HA -0.058 nan 4.420 nan 0.000 0.223 23 P C -0.283 176.588 177.300 -0.716 0.000 1.144 23 P CA 1.413 64.263 63.100 -0.417 0.000 0.783 23 P CB 0.001 31.491 31.700 -0.350 0.000 0.771 24 Y N -2.187 118.115 120.300 0.003 0.000 2.888 24 Y HA 0.320 4.867 4.550 -0.005 0.000 0.260 24 Y C 0.496 176.413 175.900 0.028 0.000 1.113 24 Y CA -0.521 57.588 58.100 0.016 0.000 1.237 24 Y CB 0.707 39.181 38.460 0.022 0.000 1.307 24 Y HN -0.145 nan 8.280 nan 0.000 0.580 25 E N 1.076 121.342 120.200 0.110 0.000 2.266 25 E HA 0.567 4.909 4.350 -0.012 0.000 0.268 25 E C -1.253 175.377 176.600 0.050 0.000 0.879 25 E CA -0.839 55.617 56.400 0.094 0.000 0.762 25 E CB 3.019 32.772 29.700 0.088 0.000 1.199 25 E HN 0.070 nan 8.360 nan 0.000 0.422 26 L N 2.141 123.403 121.223 0.065 0.000 2.334 26 L HA 0.484 4.816 4.340 -0.012 0.000 0.275 26 L C 0.020 176.932 176.870 0.069 0.000 1.036 26 L CA -0.459 54.412 54.840 0.050 0.000 0.807 26 L CB 1.116 43.217 42.059 0.070 0.000 1.231 26 L HN 0.228 nan 8.230 nan 0.000 0.438 27 K N 1.388 121.821 120.400 0.054 0.000 2.328 27 K HA 0.818 5.131 4.320 -0.012 0.000 0.246 27 K C -1.185 175.449 176.600 0.056 0.000 0.955 27 K CA -0.781 55.543 56.287 0.063 0.000 0.817 27 K CB 2.383 34.909 32.500 0.043 0.000 1.208 27 K HN 0.620 nan 8.250 nan 0.000 0.432 28 A N 3.244 126.100 122.820 0.060 0.000 2.331 28 A HA 0.776 5.088 4.320 -0.012 0.000 0.320 28 A C -0.975 176.605 177.584 -0.008 0.000 1.138 28 A CA -0.793 51.262 52.037 0.030 0.000 0.790 28 A CB 0.495 19.521 19.000 0.043 0.000 1.206 28 A HN 0.704 nan 8.150 nan 0.000 0.470 29 L N -0.128 121.069 121.223 -0.043 0.000 2.506 29 L HA 0.586 4.918 4.340 -0.012 0.000 0.257 29 L C -1.355 175.469 176.870 -0.077 0.000 0.964 29 L CA -0.924 53.894 54.840 -0.036 0.000 0.836 29 L CB 1.478 43.551 42.059 0.024 0.000 1.384 29 L HN 0.751 nan 8.230 nan 0.000 0.410 30 H N 2.825 121.907 119.070 0.020 0.000 3.086 30 H HA 0.475 5.022 4.556 -0.015 0.000 0.265 30 H C -0.439 174.898 175.328 0.014 0.000 1.092 30 H CA 0.502 56.560 56.048 0.015 0.000 1.487 30 H CB 0.581 30.350 29.762 0.011 0.000 1.514 30 H HN 0.341 nan 8.280 nan 0.000 0.497 31 L N 3.177 124.460 121.223 0.099 0.000 2.334 31 L HA 0.488 4.821 4.340 -0.012 0.000 0.273 31 L C -0.207 176.701 176.870 0.064 0.000 1.013 31 L CA -0.558 54.321 54.840 0.065 0.000 0.816 31 L CB 1.807 43.886 42.059 0.034 0.000 1.278 31 L HN 0.620 nan 8.230 nan 0.000 0.431 32 Q N 0.544 120.372 119.800 0.047 0.000 2.575 32 Q HA 0.541 4.873 4.340 -0.012 0.000 0.290 32 Q C -0.500 175.515 176.000 0.025 0.000 0.963 32 Q CA 0.146 55.971 55.803 0.037 0.000 0.783 32 Q CB 2.722 31.483 28.738 0.038 0.000 1.467 32 Q HN 0.825 nan 8.270 nan 0.000 0.402 33 G N 1.303 110.116 108.800 0.021 0.000 2.508 33 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.220 33 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.220 33 G C 0.168 175.075 174.900 0.012 0.000 1.287 33 G CA 0.309 45.418 45.100 0.015 0.000 0.916 33 G HN 0.662 nan 8.290 nan 0.000 0.574 34 Q N 0.122 119.927 119.800 0.009 0.000 2.378 34 Q HA -0.012 4.321 4.340 -0.012 0.000 0.205 34 Q C 1.499 177.501 176.000 0.003 0.000 0.954 34 Q CA 1.719 57.525 55.803 0.005 0.000 0.901 34 Q CB -0.140 28.600 28.738 0.003 0.000 0.981 34 Q HN 0.649 nan 8.270 nan 0.000 0.483 35 D N 0.746 121.150 120.400 0.006 0.000 2.263 35 D HA -0.127 4.505 4.640 -0.012 0.000 0.208 35 D C 1.603 177.906 176.300 0.004 0.000 0.971 35 D CA 0.710 54.714 54.000 0.005 0.000 0.867 35 D CB 0.121 40.928 40.800 0.012 0.000 0.929 35 D HN 0.297 nan 8.370 nan 0.000 0.492 36 M N 1.198 120.802 119.600 0.007 0.000 2.346 36 M HA -0.188 4.284 4.480 -0.012 0.000 0.263 36 M C 1.855 178.152 176.300 -0.005 0.000 1.064 36 M CA 1.146 56.449 55.300 0.005 0.000 1.083 36 M CB -0.125 32.482 32.600 0.011 0.000 1.399 36 M HN 0.060 nan 8.290 nan 0.000 0.435 37 E N -0.137 120.057 120.200 -0.008 0.000 2.130 37 E HA -0.341 4.002 4.350 -0.012 0.000 0.196 37 E C 1.607 178.189 176.600 -0.030 0.000 0.998 37 E CA 1.669 58.058 56.400 -0.017 0.000 0.806 37 E CB -0.945 28.746 29.700 -0.016 0.000 0.738 37 E HN 0.839 nan 8.360 nan 0.000 0.459 38 Q N 1.743 121.527 119.800 -0.026 0.000 2.515 38 Q HA -0.125 4.208 4.340 -0.012 0.000 0.212 38 Q C 0.786 176.757 176.000 -0.048 0.000 0.970 38 Q CA 0.260 56.042 55.803 -0.035 0.000 0.941 38 Q CB -0.169 28.553 28.738 -0.027 0.000 0.998 38 Q HN 0.472 nan 8.270 nan 0.000 0.518 39 Q N 0.723 120.494 119.800 -0.049 0.000 2.261 39 Q HA 0.313 4.646 4.340 -0.012 0.000 0.252 39 Q C -0.880 175.052 176.000 -0.113 0.000 0.915 39 Q CA -0.628 55.139 55.803 -0.061 0.000 0.915 39 Q CB 1.468 30.188 28.738 -0.031 0.000 1.204 39 Q HN 0.078 nan 8.270 nan 0.000 0.421 40 V N 3.896 123.705 119.914 -0.175 0.000 2.529 40 V HA 0.035 4.148 4.120 -0.012 0.000 0.292 40 V C 0.155 176.008 176.094 -0.402 0.000 1.028 40 V CA -0.270 61.826 62.300 -0.339 0.000 1.074 40 V CB 0.765 32.307 31.823 -0.467 0.000 0.958 40 V HN 0.611 nan 8.190 nan 0.000 0.481 41 V N 6.423 126.112 119.914 -0.374 0.000 2.432 41 V HA 0.374 4.487 4.120 -0.012 0.000 0.275 41 V C -0.048 175.764 176.094 -0.470 0.000 1.043 41 V CA -0.367 61.759 62.300 -0.290 0.000 0.925 41 V CB 0.784 32.519 31.823 -0.148 0.000 0.985 41 V HN 0.589 nan 8.190 nan 0.000 0.466 42 F N 2.429 122.298 119.950 -0.135 0.000 2.375 42 F HA 0.396 4.920 4.527 -0.006 0.000 0.333 42 F C 1.002 176.728 175.800 -0.123 0.000 1.104 42 F CA -0.305 57.597 58.000 -0.163 0.000 1.149 42 F CB 1.374 40.249 39.000 -0.209 0.000 1.190 42 F HN 0.510 nan 8.300 nan 0.000 0.533 43 S N 4.211 119.937 115.700 0.044 0.000 2.404 43 S HA 0.388 4.850 4.470 -0.012 0.000 0.309 43 S C -0.471 174.152 174.600 0.039 0.000 1.076 43 S CA -0.873 57.350 58.200 0.040 0.000 1.095 43 S CB 0.405 63.620 63.200 0.025 0.000 0.972 43 S HN 0.746 nan 8.310 nan 0.000 0.484 44 M N 4.343 123.943 119.600 -0.002 0.000 2.108 44 M HA 0.284 4.757 4.480 -0.012 0.000 0.347 44 M C -0.817 175.332 176.300 -0.251 0.000 1.326 44 M CA 0.032 55.248 55.300 -0.139 0.000 1.126 44 M CB 0.368 32.855 32.600 -0.188 0.000 1.606 44 M HN 0.696 nan 8.290 nan 0.000 0.462 45 S N 5.013 120.572 115.700 -0.236 0.000 2.489 45 S HA 0.508 4.971 4.470 -0.012 0.000 0.291 45 S C -0.848 173.507 174.600 -0.409 0.000 1.151 45 S CA -0.548 57.538 58.200 -0.190 0.000 1.082 45 S CB 0.613 63.828 63.200 0.025 0.000 1.019 45 S HN 0.555 nan 8.310 nan 0.000 0.492 46 F N 3.048 123.054 119.950 0.095 0.000 2.464 46 F HA 0.345 4.865 4.527 -0.011 0.000 0.353 46 F C 0.680 176.516 175.800 0.060 0.000 1.191 46 F CA -0.812 57.235 58.000 0.079 0.000 1.147 46 F CB -0.357 38.686 39.000 0.072 0.000 1.294 46 F HN 0.276 nan 8.300 nan 0.000 0.583 47 V N 0.755 120.759 119.914 0.150 0.000 3.093 47 V HA 0.533 4.646 4.120 -0.012 0.000 0.320 47 V C -0.236 175.911 176.094 0.089 0.000 1.093 47 V CA -1.338 61.016 62.300 0.091 0.000 1.016 47 V CB 1.596 33.450 31.823 0.053 0.000 1.096 47 V HN 0.696 nan 8.190 nan 0.000 0.452 48 Q N 1.488 121.321 119.800 0.055 0.000 2.311 48 Q HA 0.637 4.970 4.340 -0.012 0.000 0.272 48 Q C 0.060 176.079 176.000 0.032 0.000 1.012 48 Q CA 0.461 56.288 55.803 0.041 0.000 0.891 48 Q CB 0.857 29.609 28.738 0.023 0.000 1.201 48 Q HN 1.560 nan 8.270 nan 0.000 0.391 49 G N 2.140 110.960 108.800 0.033 0.000 2.392 49 G HA2 0.073 4.025 3.960 -0.012 0.000 0.260 49 G HA3 0.073 4.025 3.960 -0.012 0.000 0.260 49 G C -1.585 173.330 174.900 0.025 0.000 1.226 49 G CA -0.981 44.131 45.100 0.020 0.000 0.913 49 G HN 0.618 nan 8.290 nan 0.000 0.483 50 E N 1.051 121.264 120.200 0.021 0.000 1.996 50 E HA 0.400 4.743 4.350 -0.012 0.000 0.280 50 E C -0.288 176.333 176.600 0.034 0.000 1.092 50 E CA -0.059 56.354 56.400 0.021 0.000 0.862 50 E CB 0.753 30.461 29.700 0.013 0.000 1.066 50 E HN 0.483 nan 8.360 nan 0.000 0.396 51 E N 2.914 123.136 120.200 0.036 0.000 2.145 51 E HA 0.361 4.704 4.350 -0.012 0.000 0.270 51 E C -0.870 175.751 176.600 0.034 0.000 0.906 51 E CA -0.681 55.746 56.400 0.044 0.000 0.761 51 E CB 1.492 31.226 29.700 0.056 0.000 1.116 51 E HN 0.297 nan 8.360 nan 0.000 0.408 52 S N 3.266 118.988 115.700 0.035 0.000 2.798 52 S HA 0.326 4.788 4.470 -0.012 0.000 0.312 52 S C 0.483 175.101 174.600 0.030 0.000 1.122 52 S CA -0.637 57.580 58.200 0.028 0.000 0.949 52 S CB 1.075 64.290 63.200 0.026 0.000 1.235 52 S HN 0.614 nan 8.310 nan 0.000 0.552 53 N N 0.962 119.676 118.700 0.024 0.000 2.270 53 N HA 0.007 4.740 4.740 -0.012 0.000 0.181 53 N C 0.601 176.127 175.510 0.027 0.000 1.016 53 N CA 1.169 54.233 53.050 0.022 0.000 0.870 53 N CB -0.511 37.986 38.487 0.016 0.000 0.979 53 N HN 0.596 nan 8.380 nan 0.000 0.431 54 D N -0.114 120.301 120.400 0.025 0.000 2.305 54 D HA 0.067 4.700 4.640 -0.012 0.000 0.206 54 D C 0.154 176.471 176.300 0.027 0.000 0.974 54 D CA 0.867 54.881 54.000 0.023 0.000 0.871 54 D CB 0.389 41.201 40.800 0.020 0.000 0.947 54 D HN 0.041 nan 8.370 nan 0.000 0.516 55 K N 0.996 121.419 120.400 0.038 0.000 2.572 55 K HA 0.301 4.613 4.320 -0.012 0.000 0.244 55 K C -1.339 175.301 176.600 0.066 0.000 0.965 55 K CA -0.409 55.905 56.287 0.046 0.000 0.943 55 K CB 0.829 33.356 32.500 0.044 0.000 1.154 55 K HN -0.134 nan 8.250 nan 0.000 0.447 56 I N 5.409 126.032 120.570 0.087 0.000 2.378 56 I HA 0.384 4.547 4.170 -0.012 0.000 0.291 56 I C -2.370 173.838 176.117 0.152 0.000 0.992 56 I CA -2.696 58.689 61.300 0.141 0.000 1.154 56 I CB 1.423 39.547 38.000 0.207 0.000 1.315 56 I HN 0.366 nan 8.210 nan 0.000 0.448 57 P HA 0.330 nan 4.420 nan 0.000 0.285 57 P C -0.717 176.656 177.300 0.123 0.000 1.259 57 P CA -0.240 62.933 63.100 0.122 0.000 0.794 57 P CB 1.762 33.512 31.700 0.085 0.000 0.940 58 V N -0.360 119.621 119.914 0.113 0.000 3.007 58 V HA 0.933 5.045 4.120 -0.012 0.000 0.311 58 V C -0.705 175.454 176.094 0.108 0.000 1.120 58 V CA -1.501 60.802 62.300 0.005 0.000 0.980 58 V CB 1.746 33.530 31.823 -0.065 0.000 1.033 58 V HN 0.614 nan 8.190 nan 0.000 0.429 59 A N 3.310 126.166 122.820 0.060 0.000 2.312 59 A HA 0.902 5.215 4.320 -0.012 0.000 0.328 59 A C -0.587 177.086 177.584 0.148 0.000 1.158 59 A CA -0.787 51.363 52.037 0.188 0.000 0.821 59 A CB 1.015 20.106 19.000 0.153 0.000 1.170 59 A HN 1.059 nan 8.150 nan 0.000 0.490 60 L N 2.813 124.160 121.223 0.207 0.000 2.313 60 L HA 0.547 4.879 4.340 -0.012 0.000 0.273 60 L C 0.720 177.675 176.870 0.142 0.000 1.028 60 L CA -0.286 54.575 54.840 0.035 0.000 0.871 60 L CB 1.179 43.020 42.059 -0.363 0.000 1.242 60 L HN 0.817 nan 8.230 nan 0.000 0.434 61 G N 2.929 111.731 108.800 0.003 0.000 2.471 61 G HA2 0.685 4.638 3.960 -0.012 0.000 0.332 61 G HA3 0.685 4.638 3.960 -0.012 0.000 0.332 61 G C -0.526 174.232 174.900 -0.236 0.000 1.176 61 G CA -0.771 44.030 45.100 -0.499 0.000 0.949 61 G HN 0.264 nan 8.290 nan 0.000 0.488 62 L N 1.415 122.411 121.223 -0.380 0.000 2.371 62 L HA 0.188 4.520 4.340 -0.012 0.000 0.272 62 L C 1.879 178.581 176.870 -0.280 0.000 1.124 62 L CA -0.681 53.943 54.840 -0.360 0.000 0.816 62 L CB 1.510 43.362 42.059 -0.345 0.000 1.129 62 L HN 0.721 nan 8.230 nan 0.000 0.448 63 K N 2.120 122.381 120.400 -0.232 0.000 1.998 63 K HA -0.235 4.077 4.320 -0.012 0.000 0.228 63 K C 0.532 177.060 176.600 -0.120 0.000 1.053 63 K CA 2.126 58.326 56.287 -0.144 0.000 0.988 63 K CB 0.151 32.579 32.500 -0.120 0.000 0.735 63 K HN 0.591 nan 8.250 nan 0.000 0.448 64 E N 0.159 120.286 120.200 -0.121 0.000 3.167 64 E HA 0.132 4.474 4.350 -0.012 0.000 0.210 64 E C -1.331 175.211 176.600 -0.098 0.000 1.004 64 E CA -0.156 56.191 56.400 -0.088 0.000 1.256 64 E CB 0.623 30.288 29.700 -0.058 0.000 1.193 64 E HN 0.126 nan 8.360 nan 0.000 0.448 65 K N 0.851 121.168 120.400 -0.139 0.000 2.316 65 K HA 0.293 4.606 4.320 -0.012 0.000 0.251 65 K C -0.398 176.107 176.600 -0.158 0.000 0.934 65 K CA -1.053 55.150 56.287 -0.140 0.000 0.802 65 K CB 1.202 33.602 32.500 -0.167 0.000 1.171 65 K HN 0.028 nan 8.250 nan 0.000 0.426 66 N N 3.782 122.428 118.700 -0.089 0.000 3.243 66 N HA 0.072 4.804 4.740 -0.012 0.000 0.310 66 N C -0.886 174.588 175.510 -0.060 0.000 1.313 66 N CA -0.007 53.014 53.050 -0.049 0.000 1.204 66 N CB -0.320 38.179 38.487 0.020 0.000 1.483 66 N HN 0.424 nan 8.380 nan 0.000 0.553 67 L N 1.180 122.296 121.223 -0.179 0.000 2.356 67 L HA 0.473 4.805 4.340 -0.012 0.000 0.277 67 L C -1.033 175.637 176.870 -0.334 0.000 0.996 67 L CA -0.948 53.816 54.840 -0.128 0.000 0.822 67 L CB 1.161 43.157 42.059 -0.105 0.000 1.256 67 L HN 0.082 nan 8.230 nan 0.000 0.413 68 Y N 2.462 122.757 120.300 -0.008 0.000 2.499 68 Y HA 0.511 5.056 4.550 -0.008 0.000 0.347 68 Y C -0.119 175.910 175.900 0.214 0.000 0.987 68 Y CA -0.734 57.384 58.100 0.030 0.000 1.044 68 Y CB 2.044 40.350 38.460 -0.256 0.000 1.245 68 Y HN 0.329 nan 8.280 nan 0.000 0.461 69 L N 3.353 124.806 121.223 0.384 0.000 2.410 69 L HA 0.389 4.722 4.340 -0.012 0.000 0.273 69 L C 0.027 177.258 176.870 0.601 0.000 1.152 69 L CA -0.013 55.062 54.840 0.392 0.000 0.855 69 L CB 0.399 42.573 42.059 0.190 0.000 1.129 69 L HN 0.711 nan 8.230 nan 0.000 0.463 70 S N 0.688 116.641 115.700 0.421 0.000 2.599 70 S HA 0.697 5.160 4.470 -0.012 0.000 0.287 70 S C -0.711 173.979 174.600 0.151 0.000 1.105 70 S CA -0.928 57.380 58.200 0.181 0.000 0.899 70 S CB 1.998 65.100 63.200 -0.162 0.000 1.100 70 S HN 0.464 nan 8.310 nan 0.000 0.482 71 S N 0.824 116.518 115.700 -0.009 0.000 2.437 71 S HA 0.781 5.243 4.470 -0.012 0.000 0.305 71 S C -0.744 173.872 174.600 0.027 0.000 1.109 71 S CA -0.707 57.536 58.200 0.072 0.000 1.099 71 S CB 1.217 64.461 63.200 0.073 0.000 1.004 71 S HN 0.787 nan 8.310 nan 0.000 0.475 72 V N 3.422 123.424 119.914 0.147 0.000 2.971 72 V HA 0.386 4.499 4.120 -0.012 0.000 0.309 72 V C -0.750 175.422 176.094 0.129 0.000 1.130 72 V CA -0.940 61.419 62.300 0.098 0.000 0.964 72 V CB 2.239 34.062 31.823 -0.001 0.000 1.029 72 V HN 0.906 nan 8.190 nan 0.000 0.427 73 L N 4.897 126.189 121.223 0.116 0.000 2.433 73 L HA 0.370 4.702 4.340 -0.012 0.000 0.275 73 L C 0.230 177.070 176.870 -0.050 0.000 1.128 73 L CA 0.344 55.172 54.840 -0.019 0.000 0.875 73 L CB 0.255 42.327 42.059 0.022 0.000 1.171 73 L HN 0.510 nan 8.230 nan 0.000 0.463 74 K N 3.936 124.285 120.400 -0.086 0.000 2.675 74 K HA 0.223 4.536 4.320 -0.012 0.000 0.224 74 K C -1.177 175.387 176.600 -0.060 0.000 1.003 74 K CA -0.469 55.786 56.287 -0.053 0.000 1.034 74 K CB 0.793 33.275 32.500 -0.030 0.000 1.218 74 K HN 0.554 nan 8.250 nan 0.000 0.507 75 D N 2.194 122.561 120.400 -0.056 0.000 2.832 75 D HA -0.114 4.519 4.640 -0.012 0.000 0.235 75 D C -0.884 175.375 176.300 -0.068 0.000 1.081 75 D CA 0.928 54.899 54.000 -0.050 0.000 0.744 75 D CB -0.728 40.051 40.800 -0.035 0.000 1.086 75 D HN 0.772 nan 8.370 nan 0.000 0.438 76 D N -1.390 118.958 120.400 -0.086 0.000 2.911 76 D HA -0.233 4.400 4.640 -0.012 0.000 0.227 76 D C -0.004 176.191 176.300 -0.174 0.000 1.164 76 D CA 1.026 54.961 54.000 -0.109 0.000 0.782 76 D CB -0.461 40.299 40.800 -0.066 0.000 1.094 76 D HN 0.484 nan 8.370 nan 0.000 0.425 77 K N 0.146 120.406 120.400 -0.234 0.000 2.443 77 K HA 0.387 4.700 4.320 -0.012 0.000 0.252 77 K C -2.774 173.487 176.600 -0.565 0.000 0.933 77 K CA -1.794 54.281 56.287 -0.352 0.000 0.792 77 K CB 2.698 35.101 32.500 -0.161 0.000 1.185 77 K HN -0.246 nan 8.250 nan 0.000 0.425 78 P HA 0.040 nan 4.420 nan 0.000 0.264 78 P C -0.952 176.092 177.300 -0.427 0.000 1.193 78 P CA 0.252 62.657 63.100 -1.158 0.000 0.763 78 P CB 0.610 31.056 31.700 -2.089 0.000 0.810 79 T N 3.557 118.036 114.554 -0.125 0.000 2.916 79 T HA 0.382 4.725 4.350 -0.012 0.000 0.298 79 T C -0.798 173.980 174.700 0.131 0.000 1.031 79 T CA -0.481 61.644 62.100 0.042 0.000 0.993 79 T CB 0.804 69.683 68.868 0.017 0.000 1.045 79 T HN 0.105 nan 8.240 nan 0.000 0.454 80 L N 4.750 126.084 121.223 0.185 0.000 2.313 80 L HA 0.481 4.814 4.340 -0.012 0.000 0.282 80 L C 0.012 176.979 176.870 0.163 0.000 1.092 80 L CA 0.353 55.313 54.840 0.200 0.000 0.831 80 L CB 0.329 42.514 42.059 0.211 0.000 1.159 80 L HN 0.713 nan 8.230 nan 0.000 0.442 81 Q N 4.130 124.027 119.800 0.161 0.000 2.451 81 Q HA 0.542 4.875 4.340 -0.012 0.000 0.281 81 Q C -1.543 174.573 176.000 0.192 0.000 1.099 81 Q CA -1.138 54.755 55.803 0.150 0.000 0.806 81 Q CB 1.783 30.581 28.738 0.101 0.000 1.419 81 Q HN 0.333 nan 8.270 nan 0.000 0.427 82 L N 1.695 123.047 121.223 0.214 0.000 2.290 82 L HA 0.413 4.746 4.340 -0.012 0.000 0.284 82 L C -0.136 176.913 176.870 0.299 0.000 1.078 82 L CA 0.367 55.362 54.840 0.259 0.000 0.815 82 L CB 0.941 43.154 42.059 0.257 0.000 1.162 82 L HN 0.868 nan 8.230 nan 0.000 0.435 83 E N 1.427 121.808 120.200 0.302 0.000 2.199 83 E HA 0.296 4.638 4.350 -0.012 0.000 0.269 83 E C -0.819 175.928 176.600 0.245 0.000 0.899 83 E CA -0.468 56.092 56.400 0.266 0.000 0.772 83 E CB 1.944 31.864 29.700 0.366 0.000 1.155 83 E HN 0.507 nan 8.360 nan 0.000 0.408 84 S N 1.459 117.278 115.700 0.199 0.000 2.565 84 S HA 0.289 4.751 4.470 -0.012 0.000 0.276 84 S C -0.294 174.331 174.600 0.042 0.000 1.326 84 S CA -0.629 57.652 58.200 0.136 0.000 1.045 84 S CB 0.813 64.097 63.200 0.139 0.000 0.918 84 S HN 0.393 nan 8.310 nan 0.000 0.505 85 V N 0.687 120.577 119.914 -0.039 0.000 3.074 85 V HA 0.559 4.671 4.120 -0.012 0.000 0.314 85 V C -0.266 175.798 176.094 -0.050 0.000 1.117 85 V CA -1.246 60.931 62.300 -0.204 0.000 1.014 85 V CB 1.765 33.100 31.823 -0.814 0.000 1.057 85 V HN 0.705 nan 8.190 nan 0.000 0.438 86 D N 3.666 124.087 120.400 0.036 0.000 2.426 86 D HA 0.138 4.770 4.640 -0.012 0.000 0.261 86 D C -1.510 174.895 176.300 0.176 0.000 1.245 86 D CA -0.953 53.126 54.000 0.132 0.000 0.917 86 D CB 1.813 42.722 40.800 0.182 0.000 1.123 86 D HN 0.566 nan 8.370 nan 0.000 0.508 87 P HA -0.063 nan 4.420 nan 0.000 0.239 87 P C 0.822 178.193 177.300 0.118 0.000 1.184 87 P CA 0.519 63.689 63.100 0.117 0.000 0.760 87 P CB 0.405 32.146 31.700 0.067 0.000 0.884 88 K N -0.578 119.888 120.400 0.110 0.000 2.323 88 K HA 0.116 4.429 4.320 -0.012 0.000 0.197 88 K C 0.989 177.621 176.600 0.054 0.000 1.043 88 K CA 0.405 56.734 56.287 0.070 0.000 0.997 88 K CB 0.144 32.673 32.500 0.048 0.000 0.807 88 K HN 0.106 nan 8.250 nan 0.000 0.497 89 N N -0.361 118.391 118.700 0.086 0.000 2.236 89 N HA 0.032 4.764 4.740 -0.012 0.000 0.196 89 N C -0.649 174.685 175.510 -0.293 0.000 1.114 89 N CA 0.311 53.318 53.050 -0.072 0.000 0.859 89 N CB 0.495 38.933 38.487 -0.081 0.000 0.982 89 N HN 0.057 nan 8.380 nan 0.000 0.493 90 Y N 0.587 120.867 120.300 -0.033 0.000 2.442 90 Y HA 0.439 4.983 4.550 -0.010 0.000 0.344 90 Y C -2.009 173.908 175.900 0.029 0.000 0.976 90 Y CA -1.875 56.184 58.100 -0.067 0.000 1.040 90 Y CB 1.889 40.278 38.460 -0.120 0.000 1.228 90 Y HN -0.092 nan 8.280 nan 0.000 0.451 91 P HA 0.434 nan 4.420 nan 0.000 0.280 91 P C -1.318 175.921 177.300 -0.101 0.000 1.272 91 P CA -0.767 62.372 63.100 0.066 0.000 0.819 91 P CB 1.624 33.413 31.700 0.149 0.000 1.122 92 K N 0.064 120.361 120.400 -0.173 0.000 2.340 92 K HA 0.276 4.589 4.320 -0.012 0.000 0.244 92 K C 0.877 177.433 176.600 -0.073 0.000 0.973 92 K CA -0.835 55.347 56.287 -0.175 0.000 0.828 92 K CB 2.408 34.739 32.500 -0.283 0.000 1.226 92 K HN 0.305 nan 8.250 nan 0.000 0.437 93 K N 1.413 121.785 120.400 -0.046 0.000 2.031 93 K HA -0.083 4.230 4.320 -0.012 0.000 0.205 93 K C 0.489 177.080 176.600 -0.014 0.000 1.049 93 K CA 1.453 57.736 56.287 -0.006 0.000 0.939 93 K CB 0.203 32.707 32.500 0.007 0.000 0.717 93 K HN 0.326 nan 8.250 nan 0.000 0.438 94 K N 2.149 122.526 120.400 -0.039 0.000 2.180 94 K HA 0.099 4.412 4.320 -0.012 0.000 0.250 94 K C -0.446 176.135 176.600 -0.031 0.000 1.135 94 K CA -0.361 55.909 56.287 -0.028 0.000 1.037 94 K CB 0.316 32.797 32.500 -0.032 0.000 1.624 94 K HN 0.050 nan 8.250 nan 0.000 0.382 95 M N 2.148 121.746 119.600 -0.003 0.000 2.228 95 M HA 0.120 4.592 4.480 -0.012 0.000 0.326 95 M C 0.253 176.616 176.300 0.106 0.000 1.122 95 M CA -0.096 55.235 55.300 0.052 0.000 1.161 95 M CB 0.682 33.324 32.600 0.071 0.000 1.437 95 M HN 0.406 nan 8.290 nan 0.000 0.465 96 E N 0.879 121.217 120.200 0.229 0.000 2.404 96 E HA 0.019 4.361 4.350 -0.012 0.000 0.261 96 E C 0.676 177.276 176.600 0.000 0.000 1.074 96 E CA 0.250 56.714 56.400 0.107 0.000 0.917 96 E CB 0.557 30.326 29.700 0.115 0.000 0.965 96 E HN 0.412 nan 8.360 nan 0.000 0.433 97 K N 2.155 122.488 120.400 -0.112 0.000 2.147 97 K HA -0.201 4.112 4.320 -0.012 0.000 0.205 97 K C 1.778 178.198 176.600 -0.299 0.000 1.049 97 K CA 1.329 57.506 56.287 -0.183 0.000 0.936 97 K CB 0.064 32.447 32.500 -0.194 0.000 0.722 97 K HN 0.454 nan 8.250 nan 0.000 0.446 98 R N -0.677 119.585 120.500 -0.396 0.000 2.152 98 R HA -0.109 4.223 4.340 -0.012 0.000 0.232 98 R C 1.149 177.145 176.300 -0.507 0.000 1.117 98 R CA 1.241 57.035 56.100 -0.510 0.000 0.981 98 R CB -0.445 29.523 30.300 -0.553 0.000 0.870 98 R HN 0.075 nan 8.270 nan 0.000 0.451 99 F N 1.347 121.189 119.950 -0.181 0.000 2.773 99 F HA 0.214 4.733 4.527 -0.014 0.000 0.304 99 F C 0.322 175.995 175.800 -0.212 0.000 1.129 99 F CA -0.334 57.599 58.000 -0.112 0.000 1.378 99 F CB 0.455 39.421 39.000 -0.058 0.000 1.095 99 F HN -0.227 nan 8.300 nan 0.000 0.565 100 V N 0.786 120.540 119.914 -0.267 0.000 2.398 100 V HA 0.301 4.413 4.120 -0.012 0.000 0.286 100 V C -0.427 175.324 176.094 -0.572 0.000 1.026 100 V CA -0.845 61.321 62.300 -0.224 0.000 0.868 100 V CB 1.206 32.962 31.823 -0.110 0.000 0.982 100 V HN -0.121 nan 8.190 nan 0.000 0.443 101 F N 2.121 122.110 119.950 0.064 0.000 2.469 101 F HA 0.474 4.995 4.527 -0.010 0.000 0.332 101 F C 0.538 176.398 175.800 0.099 0.000 1.103 101 F CA -0.744 57.313 58.000 0.095 0.000 0.979 101 F CB 1.271 40.371 39.000 0.167 0.000 1.137 101 F HN 0.408 nan 8.300 nan 0.000 0.463 102 N N 2.315 121.152 118.700 0.228 0.000 2.420 102 N HA 0.140 4.873 4.740 -0.012 0.000 0.249 102 N C -0.731 174.850 175.510 0.117 0.000 1.033 102 N CA -0.695 52.441 53.050 0.143 0.000 0.944 102 N CB 0.882 39.420 38.487 0.085 0.000 1.113 102 N HN 0.472 nan 8.380 nan 0.000 0.502 103 K N 3.871 124.309 120.400 0.063 0.000 2.316 103 K HA 0.231 4.544 4.320 -0.012 0.000 0.289 103 K C -0.919 175.613 176.600 -0.113 0.000 1.070 103 K CA -0.201 55.976 56.287 -0.184 0.000 0.928 103 K CB 0.301 32.771 32.500 -0.049 0.000 1.039 103 K HN 0.490 nan 8.250 nan 0.000 0.480 104 I N 4.933 125.407 120.570 -0.160 0.000 2.330 104 I HA 0.124 4.286 4.170 -0.012 0.000 0.289 104 I C -0.368 175.691 176.117 -0.097 0.000 1.001 104 I CA -0.652 60.604 61.300 -0.073 0.000 1.193 104 I CB 1.639 39.635 38.000 -0.008 0.000 1.345 104 I HN 0.539 nan 8.210 nan 0.000 0.461 105 E N 7.421 127.592 120.200 -0.048 0.000 2.194 105 E HA 0.488 4.831 4.350 -0.012 0.000 0.284 105 E C -0.515 176.073 176.600 -0.021 0.000 1.035 105 E CA -0.192 56.188 56.400 -0.033 0.000 0.836 105 E CB 1.571 31.269 29.700 -0.004 0.000 1.070 105 E HN 0.516 nan 8.360 nan 0.000 0.401 106 I N 3.596 124.150 120.570 -0.027 0.000 2.867 106 I HA 0.135 4.297 4.170 -0.012 0.000 0.282 106 I C -0.793 175.311 176.117 -0.022 0.000 1.437 106 I CA -0.417 60.868 61.300 -0.025 0.000 0.918 106 I CB 0.263 38.241 38.000 -0.038 0.000 1.612 106 I HN 0.564 nan 8.210 nan 0.000 0.592 107 N N 3.313 122.006 118.700 -0.011 0.000 2.792 107 N HA -0.183 4.549 4.740 -0.012 0.000 0.258 107 N C 0.314 175.823 175.510 -0.001 0.000 1.118 107 N CA 0.457 53.503 53.050 -0.006 0.000 0.672 107 N CB -0.800 37.681 38.487 -0.010 0.000 0.913 107 N HN 0.619 nan 8.380 nan 0.000 0.562 108 N N -1.970 116.735 118.700 0.008 0.000 2.809 108 N HA -0.257 4.476 4.740 -0.012 0.000 0.244 108 N C -0.648 174.871 175.510 0.015 0.000 1.018 108 N CA 2.030 55.091 53.050 0.018 0.000 0.917 108 N CB -0.456 38.044 38.487 0.022 0.000 1.130 108 N HN 0.723 nan 8.380 nan 0.000 0.591 109 K N 0.008 120.408 120.400 -0.000 0.000 2.123 109 K HA 0.618 4.931 4.320 -0.012 0.000 0.248 109 K C 0.001 176.592 176.600 -0.015 0.000 0.969 109 K CA -0.585 55.701 56.287 -0.001 0.000 0.882 109 K CB 1.394 33.882 32.500 -0.020 0.000 1.080 109 K HN -0.023 nan 8.250 nan 0.000 0.441 110 L N 1.597 122.818 121.223 -0.004 0.000 2.334 110 L HA 0.431 4.763 4.340 -0.012 0.000 0.276 110 L C -0.393 176.426 176.870 -0.085 0.000 1.014 110 L CA -0.699 54.063 54.840 -0.129 0.000 0.815 110 L CB 1.799 43.733 42.059 -0.208 0.000 1.268 110 L HN 0.583 nan 8.230 nan 0.000 0.428 111 E N 1.820 121.876 120.200 -0.240 0.000 2.212 111 E HA 0.521 4.863 4.350 -0.012 0.000 0.268 111 E C -1.623 174.755 176.600 -0.370 0.000 0.902 111 E CA -0.511 55.824 56.400 -0.108 0.000 0.779 111 E CB 2.354 32.056 29.700 0.003 0.000 1.172 111 E HN 0.257 nan 8.360 nan 0.000 0.409 112 F N 1.525 121.612 119.950 0.229 0.000 2.532 112 F HA 0.209 4.730 4.527 -0.009 0.000 0.365 112 F C 0.254 176.218 175.800 0.273 0.000 1.112 112 F CA -0.631 57.451 58.000 0.137 0.000 1.082 112 F CB 1.308 40.200 39.000 -0.180 0.000 1.319 112 F HN 0.306 nan 8.300 nan 0.000 0.457 113 E N 1.916 122.304 120.200 0.314 0.000 2.259 113 E HA 0.186 4.528 4.350 -0.012 0.000 0.281 113 E C -0.179 176.528 176.600 0.179 0.000 1.027 113 E CA -0.281 56.124 56.400 0.008 0.000 0.838 113 E CB 1.265 30.913 29.700 -0.088 0.000 1.066 113 E HN 0.490 nan 8.360 nan 0.000 0.401 114 S N 3.304 119.083 115.700 0.131 0.000 2.510 114 S HA 0.186 4.649 4.470 -0.012 0.000 0.279 114 S C 1.031 175.548 174.600 -0.140 0.000 1.284 114 S CA 0.159 58.330 58.200 -0.049 0.000 1.059 114 S CB 1.281 64.519 63.200 0.063 0.000 0.901 114 S HN 0.596 nan 8.310 nan 0.000 0.491 115 A N 4.047 126.724 122.820 -0.238 0.000 1.940 115 A HA -0.133 4.180 4.320 -0.012 0.000 0.219 115 A C 2.135 179.578 177.584 -0.234 0.000 1.176 115 A CA 1.966 53.892 52.037 -0.185 0.000 0.631 115 A CB -0.919 17.968 19.000 -0.189 0.000 0.814 115 A HN 0.925 nan 8.150 nan 0.000 0.446 116 Q N -1.664 117.908 119.800 -0.379 0.000 2.096 116 Q HA 0.021 4.354 4.340 -0.012 0.000 0.197 116 Q C -0.637 174.925 176.000 -0.730 0.000 0.964 116 Q CA 0.958 56.396 55.803 -0.608 0.000 0.838 116 Q CB -0.009 28.241 28.738 -0.813 0.000 0.906 116 Q HN 0.473 nan 8.270 nan 0.000 0.444 117 F N 1.270 121.143 119.950 -0.129 0.000 2.430 117 F HA 0.463 4.982 4.527 -0.014 0.000 0.362 117 F C -2.223 173.612 175.800 0.058 0.000 1.103 117 F CA -3.256 54.685 58.000 -0.098 0.000 1.045 117 F CB 1.327 40.140 39.000 -0.312 0.000 1.276 117 F HN -0.070 nan 8.300 nan 0.000 0.444 118 P HA 0.101 nan 4.420 nan 0.000 0.268 118 P C -0.155 177.283 177.300 0.231 0.000 1.205 118 P CA 0.318 63.509 63.100 0.151 0.000 0.771 118 P CB 0.321 32.086 31.700 0.108 0.000 0.858 119 N N -1.029 117.699 118.700 0.047 0.000 2.714 119 N HA -0.210 4.522 4.740 -0.012 0.000 0.250 119 N C -1.120 174.299 175.510 -0.151 0.000 1.117 119 N CA 0.527 53.544 53.050 -0.054 0.000 0.719 119 N CB -1.426 37.117 38.487 0.093 0.000 1.081 119 N HN 0.471 nan 8.380 nan 0.000 0.557 120 W N 0.513 121.688 121.300 -0.209 0.000 2.390 120 W HA 0.560 5.212 4.660 -0.015 0.000 0.312 120 W C -0.017 176.316 176.519 -0.309 0.000 1.123 120 W CA -0.232 57.054 57.345 -0.098 0.000 1.202 120 W CB 0.443 29.946 29.460 0.072 0.000 1.251 120 W HN -0.045 nan 8.180 nan 0.000 0.511 121 Y N 2.769 123.230 120.300 0.268 0.000 2.446 121 Y HA 0.440 4.981 4.550 -0.014 0.000 0.345 121 Y C 0.549 176.549 175.900 0.166 0.000 0.984 121 Y CA -1.500 56.727 58.100 0.213 0.000 1.058 121 Y CB 1.070 39.593 38.460 0.105 0.000 1.220 121 Y HN 0.086 nan 8.280 nan 0.000 0.455 122 I N 3.039 123.777 120.570 0.280 0.000 2.845 122 I HA -0.057 4.105 4.170 -0.012 0.000 0.290 122 I C -0.096 176.097 176.117 0.127 0.000 1.202 122 I CA 1.110 62.455 61.300 0.075 0.000 1.406 122 I CB -0.233 37.656 38.000 -0.185 0.000 1.383 122 I HN 0.515 nan 8.210 nan 0.000 0.549 123 S N 3.792 119.380 115.700 -0.187 0.000 2.568 123 S HA 0.678 5.140 4.470 -0.012 0.000 0.293 123 S C -0.091 174.221 174.600 -0.480 0.000 1.089 123 S CA -0.851 57.114 58.200 -0.392 0.000 0.945 123 S CB 2.217 64.938 63.200 -0.798 0.000 1.077 123 S HN 0.744 nan 8.310 nan 0.000 0.485 124 T N -1.111 113.324 114.554 -0.199 0.000 2.924 124 T HA 0.698 5.040 4.350 -0.012 0.000 0.291 124 T C -0.057 174.767 174.700 0.207 0.000 1.045 124 T CA -0.726 61.388 62.100 0.023 0.000 1.015 124 T CB 1.266 70.154 68.868 0.033 0.000 1.103 124 T HN 0.348 nan 8.240 nan 0.000 0.496 125 S N 0.873 116.788 115.700 0.358 0.000 2.585 125 S HA 0.124 4.586 4.470 -0.012 0.000 0.273 125 S C 1.331 175.998 174.600 0.113 0.000 1.339 125 S CA -0.566 57.782 58.200 0.245 0.000 1.028 125 S CB 1.126 64.437 63.200 0.185 0.000 0.906 125 S HN 0.887 nan 8.310 nan 0.000 0.528 126 Q N 1.230 121.082 119.800 0.086 0.000 2.119 126 Q HA 0.070 4.403 4.340 -0.012 0.000 0.201 126 Q C 0.647 176.693 176.000 0.075 0.000 0.972 126 Q CA 1.016 56.856 55.803 0.062 0.000 0.847 126 Q CB -0.131 28.637 28.738 0.049 0.000 0.903 126 Q HN 0.825 nan 8.270 nan 0.000 0.433 127 A N 1.100 123.962 122.820 0.071 0.000 2.407 127 A HA 0.113 4.426 4.320 -0.012 0.000 0.248 127 A C -0.269 177.361 177.584 0.077 0.000 1.082 127 A CA -0.570 51.510 52.037 0.071 0.000 0.785 127 A CB 0.254 19.284 19.000 0.051 0.000 1.020 127 A HN 0.218 nan 8.150 nan 0.000 0.489 128 E N 1.632 121.887 120.200 0.092 0.000 2.604 128 E HA -0.137 4.206 4.350 -0.012 0.000 0.267 128 E C 0.455 177.091 176.600 0.060 0.000 0.970 128 E CA 0.718 57.169 56.400 0.086 0.000 0.956 128 E CB -0.030 29.724 29.700 0.089 0.000 0.939 128 E HN 0.757 nan 8.360 nan 0.000 0.465 129 N N 0.511 119.242 118.700 0.052 0.000 2.782 129 N HA -0.177 4.556 4.740 -0.012 0.000 0.251 129 N C -0.581 174.960 175.510 0.051 0.000 1.101 129 N CA 0.595 53.673 53.050 0.046 0.000 0.764 129 N CB -0.327 38.184 38.487 0.040 0.000 1.122 129 N HN 0.325 nan 8.380 nan 0.000 0.561 130 M N 0.296 119.935 119.600 0.066 0.000 2.409 130 M HA 0.425 4.898 4.480 -0.012 0.000 0.329 130 M C -2.164 174.209 176.300 0.121 0.000 1.180 130 M CA -1.734 53.614 55.300 0.081 0.000 1.053 130 M CB 0.142 32.792 32.600 0.083 0.000 1.586 130 M HN -0.196 nan 8.290 nan 0.000 0.461 131 P HA 0.131 nan 4.420 nan 0.000 0.269 131 P C -0.506 176.979 177.300 0.307 0.000 1.209 131 P CA -0.430 62.777 63.100 0.178 0.000 0.776 131 P CB 0.251 32.045 31.700 0.156 0.000 0.876 132 V N 4.082 124.138 119.914 0.237 0.000 2.599 132 V HA 0.124 4.237 4.120 -0.012 0.000 0.300 132 V C 0.348 176.610 176.094 0.280 0.000 1.034 132 V CA 0.829 63.249 62.300 0.199 0.000 1.115 132 V CB -1.396 30.482 31.823 0.092 0.000 0.934 132 V HN 0.462 nan 8.190 nan 0.000 0.485 133 F N 3.414 123.440 119.950 0.127 0.000 2.650 133 F HA 0.791 5.308 4.527 -0.016 0.000 0.320 133 F C -1.033 174.889 175.800 0.203 0.000 1.091 133 F CA -2.051 56.038 58.000 0.148 0.000 0.962 133 F CB 1.227 40.310 39.000 0.138 0.000 1.363 133 F HN 0.220 nan 8.300 nan 0.000 0.482 134 L N 1.912 123.370 121.223 0.392 0.000 2.281 134 L HA 0.708 5.040 4.340 -0.012 0.000 0.285 134 L C 0.107 177.359 176.870 0.638 0.000 1.074 134 L CA 0.074 55.174 54.840 0.433 0.000 0.817 134 L CB 0.566 42.893 42.059 0.446 0.000 1.168 134 L HN 0.933 nan 8.230 nan 0.000 0.434 135 G N 2.156 111.196 108.800 0.399 0.000 2.566 135 G HA2 0.504 4.457 3.960 -0.012 0.000 0.311 135 G HA3 0.504 4.457 3.960 -0.012 0.000 0.311 135 G C 0.302 175.096 174.900 -0.176 0.000 1.322 135 G CA -0.131 45.109 45.100 0.233 0.000 0.969 135 G HN 0.749 nan 8.290 nan 0.000 0.490 136 G N -0.322 108.018 108.800 -0.766 0.000 3.159 136 G HA2 0.326 4.279 3.960 -0.012 0.000 0.232 136 G HA3 0.326 4.279 3.960 -0.012 0.000 0.232 136 G C 0.660 175.256 174.900 -0.506 0.000 1.116 136 G CA 0.826 45.125 45.100 -1.336 0.000 0.767 136 G HN 0.981 nan 8.290 nan 0.000 0.547 137 T N -0.116 114.290 114.554 -0.247 0.000 2.977 137 T HA 0.483 4.825 4.350 -0.012 0.000 0.346 137 T C -0.352 174.303 174.700 -0.075 0.000 1.140 137 T CA -0.717 61.311 62.100 -0.120 0.000 1.040 137 T CB 0.628 69.442 68.868 -0.091 0.000 1.046 137 T HN 0.038 nan 8.240 nan 0.000 0.494 138 K N 2.494 122.839 120.400 -0.092 0.000 2.350 138 K HA 0.549 4.862 4.320 -0.012 0.000 0.279 138 K C 0.621 177.164 176.600 -0.095 0.000 1.027 138 K CA 0.097 56.296 56.287 -0.147 0.000 0.969 138 K CB 0.962 33.313 32.500 -0.248 0.000 0.954 138 K HN 0.946 nan 8.250 nan 0.000 0.474 139 G N 1.305 110.053 108.800 -0.086 0.000 2.328 139 G HA2 0.226 4.179 3.960 -0.012 0.000 0.244 139 G HA3 0.226 4.179 3.960 -0.012 0.000 0.244 139 G C 0.383 175.258 174.900 -0.042 0.000 1.317 139 G CA -0.436 44.630 45.100 -0.056 0.000 1.261 139 G HN 0.880 nan 8.290 nan 0.000 0.648 140 G N 0.141 108.915 108.800 -0.044 0.000 2.283 140 G HA2 -0.126 3.827 3.960 -0.012 0.000 0.280 140 G HA3 -0.126 3.827 3.960 -0.012 0.000 0.280 140 G C 0.873 175.763 174.900 -0.016 0.000 1.029 140 G CA 1.882 46.963 45.100 -0.032 0.000 0.840 140 G HN 1.722 nan 8.290 nan 0.000 0.505 141 Q N -1.988 117.808 119.800 -0.007 0.000 2.477 141 Q HA 0.176 4.508 4.340 -0.012 0.000 0.197 141 Q C -0.200 175.825 176.000 0.041 0.000 0.706 141 Q CA -0.252 55.560 55.803 0.015 0.000 0.900 141 Q CB 0.627 29.376 28.738 0.018 0.000 1.285 141 Q HN 0.359 nan 8.270 nan 0.000 0.504 142 D N 1.938 122.378 120.400 0.067 0.000 2.253 142 D HA 0.410 5.042 4.640 -0.012 0.000 0.249 142 D C -0.264 176.035 176.300 -0.001 0.000 1.049 142 D CA -0.337 53.727 54.000 0.108 0.000 0.929 142 D CB 1.826 42.794 40.800 0.281 0.000 1.176 142 D HN 0.149 nan 8.370 nan 0.000 0.437 143 I N 0.795 121.339 120.570 -0.044 0.000 2.371 143 I HA 0.053 4.215 4.170 -0.012 0.000 0.290 143 I C 1.524 177.519 176.117 -0.202 0.000 1.028 143 I CA 0.025 61.233 61.300 -0.154 0.000 1.345 143 I CB 0.951 38.829 38.000 -0.204 0.000 1.407 143 I HN 0.417 nan 8.210 nan 0.000 0.501 144 T N -0.614 113.818 114.554 -0.203 0.000 3.043 144 T HA 0.153 4.496 4.350 -0.012 0.000 0.272 144 T C 0.045 174.709 174.700 -0.060 0.000 0.990 144 T CA -0.453 61.588 62.100 -0.098 0.000 0.897 144 T CB -0.089 68.676 68.868 -0.172 0.000 1.111 144 T HN 0.628 nan 8.240 nan 0.000 0.529 145 D N 0.479 120.714 120.400 -0.276 0.000 2.342 145 D HA 0.541 5.173 4.640 -0.012 0.000 0.243 145 D C -1.249 174.789 176.300 -0.437 0.000 1.019 145 D CA -0.711 53.192 54.000 -0.161 0.000 0.864 145 D CB 1.691 42.423 40.800 -0.113 0.000 1.315 145 D HN 0.158 nan 8.370 nan 0.000 0.468 146 F N -0.399 119.551 119.950 0.001 0.000 2.588 146 F HA 0.395 4.913 4.527 -0.016 0.000 0.314 146 F C 0.600 176.409 175.800 0.014 0.000 1.069 146 F CA -0.636 57.381 58.000 0.028 0.000 0.931 146 F CB 2.379 41.452 39.000 0.122 0.000 1.260 146 F HN 0.306 nan 8.300 nan 0.000 0.465 147 T N -0.209 114.452 114.554 0.179 0.000 2.943 147 T HA 0.629 4.972 4.350 -0.012 0.000 0.284 147 T C -0.546 174.226 174.700 0.119 0.000 1.015 147 T CA -0.818 61.355 62.100 0.120 0.000 1.042 147 T CB 1.733 70.641 68.868 0.067 0.000 1.055 147 T HN 0.668 nan 8.240 nan 0.000 0.500 148 M N 1.794 121.419 119.600 0.041 0.000 2.294 148 M HA 0.441 4.913 4.480 -0.012 0.000 0.335 148 M C -1.542 174.672 176.300 -0.143 0.000 1.079 148 M CA -0.637 54.620 55.300 -0.071 0.000 0.982 148 M CB 1.661 34.178 32.600 -0.138 0.000 1.651 148 M HN 0.698 nan 8.290 nan 0.000 0.437 149 Q N 3.276 122.985 119.800 -0.152 0.000 2.309 149 Q HA 0.549 4.882 4.340 -0.012 0.000 0.264 149 Q C -1.546 174.327 176.000 -0.211 0.000 1.008 149 Q CA -0.268 55.474 55.803 -0.101 0.000 0.853 149 Q CB 1.831 30.580 28.738 0.018 0.000 1.314 149 Q HN 0.545 nan 8.270 nan 0.000 0.448 150 F N 0.833 120.824 119.950 0.068 0.000 2.399 150 F HA 0.469 4.990 4.527 -0.011 0.000 0.342 150 F C 0.671 176.502 175.800 0.051 0.000 1.106 150 F CA -0.847 57.192 58.000 0.064 0.000 1.196 150 F CB 0.407 39.444 39.000 0.062 0.000 1.163 150 F HN 0.327 nan 8.300 nan 0.000 0.547 151 V N 0.000 120.044 119.914 0.217 0.000 2.409 151 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 151 V CA 0.000 62.377 62.300 0.129 0.000 1.235 151 V CB 0.000 31.867 31.823 0.073 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556