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 1sla_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 C N 1.287 120.635 119.300 0.079 0.000 2.482 2 C HA 0.864 5.324 4.460 0.000 0.000 0.317 2 C C 1.147 176.176 174.990 0.065 0.000 1.197 2 C CA 0.160 59.228 59.018 0.083 0.000 1.432 2 C CB 0.997 28.788 27.740 0.084 0.000 2.062 2 C HN 1.415 nan 8.230 nan 0.000 0.471 3 G N 1.117 109.958 108.800 0.068 0.000 2.940 3 G HA2 0.557 4.517 3.960 0.000 0.000 0.164 3 G HA3 0.557 4.517 3.960 0.000 0.000 0.164 3 G C -0.243 174.675 174.900 0.029 0.000 1.326 3 G CA -0.689 44.437 45.100 0.044 0.000 1.020 3 G HN 0.899 nan 8.290 nan 0.000 0.586 4 L N 0.355 121.586 121.223 0.014 0.000 2.615 4 L HA 0.312 4.652 4.340 0.000 0.000 0.284 4 L C -0.774 176.077 176.870 -0.031 0.000 1.237 4 L CA -0.102 54.735 54.840 -0.006 0.000 0.905 4 L CB 0.433 42.485 42.059 -0.011 0.000 1.149 4 L HN 0.056 nan 8.230 nan 0.000 0.499 5 V N 6.226 126.111 119.914 -0.050 0.000 2.304 5 V HA 0.519 4.639 4.120 0.000 0.000 0.278 5 V C 0.360 176.372 176.094 -0.138 0.000 1.018 5 V CA -0.250 61.974 62.300 -0.126 0.000 0.814 5 V CB 0.985 32.783 31.823 -0.041 0.000 1.021 5 V HN 0.907 nan 8.190 nan 0.000 0.440 6 A N 3.714 126.410 122.820 -0.207 0.000 2.260 6 A HA 0.794 5.114 4.320 0.000 0.000 0.314 6 A C 0.127 177.637 177.584 -0.123 0.000 1.257 6 A CA -0.205 51.767 52.037 -0.108 0.000 0.871 6 A CB 1.211 20.191 19.000 -0.033 0.000 1.166 6 A HN 0.707 nan 8.150 nan 0.000 0.522 7 S N 1.869 117.560 115.700 -0.014 0.000 2.704 7 S HA 0.540 5.010 4.470 0.000 0.000 0.305 7 S C 0.622 175.260 174.600 0.063 0.000 1.107 7 S CA -0.182 58.058 58.200 0.065 0.000 0.993 7 S CB 0.482 63.749 63.200 0.111 0.000 1.110 7 S HN 0.917 nan 8.310 nan 0.000 0.534 8 N N -0.333 118.414 118.700 0.079 0.000 2.800 8 N HA -0.139 4.601 4.740 0.000 0.000 0.250 8 N C -0.447 175.088 175.510 0.042 0.000 1.078 8 N CA 0.712 53.793 53.050 0.052 0.000 0.804 8 N CB -1.461 37.043 38.487 0.027 0.000 1.135 8 N HN 0.483 nan 8.380 nan 0.000 0.565 9 L N -0.168 121.104 121.223 0.082 0.000 2.476 9 L HA 0.166 4.507 4.340 0.000 0.000 0.264 9 L C 1.135 178.060 176.870 0.092 0.000 1.224 9 L CA 0.278 55.185 54.840 0.112 0.000 0.821 9 L CB 0.226 42.425 42.059 0.234 0.000 1.101 9 L HN 0.177 nan 8.230 nan 0.000 0.488 10 N N 1.188 119.941 118.700 0.088 0.000 2.646 10 N HA 0.168 4.908 4.740 0.000 0.000 0.296 10 N C -1.089 174.508 175.510 0.144 0.000 1.886 10 N CA -0.417 52.687 53.050 0.090 0.000 0.855 10 N CB 0.216 38.722 38.487 0.031 0.000 1.336 10 N HN 0.358 nan 8.380 nan 0.000 0.496 11 L N 1.289 122.650 121.223 0.230 0.000 2.562 11 L HA 0.243 4.583 4.340 0.000 0.000 0.271 11 L C 0.057 177.140 176.870 0.355 0.000 1.167 11 L CA 0.755 55.778 54.840 0.306 0.000 0.917 11 L CB 0.004 42.282 42.059 0.366 0.000 1.187 11 L HN 0.146 nan 8.230 nan 0.000 0.482 12 K N 5.595 126.092 120.400 0.162 0.000 2.211 12 K HA 0.552 4.873 4.320 0.000 0.000 0.237 12 K C -2.419 173.926 176.600 -0.425 0.000 1.002 12 K CA -1.902 54.392 56.287 0.011 0.000 0.885 12 K CB 0.934 33.433 32.500 -0.001 0.000 1.136 12 K HN 0.338 nan 8.250 nan 0.000 0.448 13 P HA -0.073 nan 4.420 nan 0.000 0.264 13 P C 0.426 177.470 177.300 -0.426 0.000 1.183 13 P CA 1.096 63.692 63.100 -0.840 0.000 0.763 13 P CB 0.427 31.852 31.700 -0.458 0.000 0.807 14 G N 1.730 110.309 108.800 -0.368 0.000 2.253 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 14 G C -0.030 174.792 174.900 -0.130 0.000 0.998 14 G CA -0.206 44.780 45.100 -0.189 0.000 0.621 14 G HN 0.571 nan 8.290 nan 0.000 0.524 15 E N 0.098 120.218 120.200 -0.135 0.000 2.283 15 E HA 0.463 4.813 4.350 0.000 0.000 0.278 15 E C -0.017 176.579 176.600 -0.007 0.000 1.027 15 E CA -0.354 56.026 56.400 -0.033 0.000 0.843 15 E CB 1.755 31.470 29.700 0.024 0.000 1.062 15 E HN 0.293 nan 8.360 nan 0.000 0.401 16 C N 4.618 123.920 119.300 0.003 0.000 2.330 16 C HA 0.467 4.927 4.460 0.000 0.000 0.344 16 C C -0.538 174.424 174.990 -0.046 0.000 1.273 16 C CA -0.670 58.336 59.018 -0.019 0.000 1.879 16 C CB -0.540 27.179 27.740 -0.034 0.000 2.376 16 C HN 0.636 nan 8.230 nan 0.000 0.534 17 L N 6.920 128.091 121.223 -0.088 0.000 2.282 17 L HA 0.623 4.964 4.340 0.000 0.000 0.288 17 L C 0.010 176.762 176.870 -0.196 0.000 1.033 17 L CA 0.151 54.861 54.840 -0.217 0.000 0.807 17 L CB 0.613 42.558 42.059 -0.190 0.000 1.209 17 L HN 0.798 nan 8.230 nan 0.000 0.423 18 R N 4.916 125.281 120.500 -0.225 0.000 2.439 18 R HA 0.704 5.044 4.340 0.000 0.000 0.310 18 R C -1.976 174.242 176.300 -0.137 0.000 0.955 18 R CA -0.585 55.427 56.100 -0.146 0.000 0.853 18 R CB 1.475 31.715 30.300 -0.100 0.000 1.171 18 R HN 0.558 nan 8.270 nan 0.000 0.449 19 V N 4.921 124.785 119.914 -0.083 0.000 2.495 19 V HA 0.538 4.658 4.120 0.000 0.000 0.298 19 V C -0.269 175.853 176.094 0.048 0.000 1.031 19 V CA -0.865 61.422 62.300 -0.021 0.000 0.871 19 V CB 1.603 33.441 31.823 0.025 0.000 0.988 19 V HN 0.744 nan 8.190 nan 0.000 0.432 20 R N 2.550 123.066 120.500 0.027 0.000 2.621 20 R HA 0.810 5.150 4.340 0.000 0.000 0.292 20 R C -0.253 176.000 176.300 -0.079 0.000 0.969 20 R CA -0.045 56.069 56.100 0.024 0.000 0.887 20 R CB 2.115 32.409 30.300 -0.011 0.000 1.180 20 R HN 0.978 nan 8.270 nan 0.000 0.450 21 G N 1.758 110.467 108.800 -0.152 0.000 2.600 21 G HA2 0.274 4.234 3.960 0.000 0.000 0.293 21 G HA3 0.274 4.234 3.960 0.000 0.000 0.293 21 G C -1.624 172.974 174.900 -0.502 0.000 1.408 21 G CA -0.717 44.021 45.100 -0.603 0.000 0.782 21 G HN 0.523 nan 8.290 nan 0.000 0.482 22 E N -0.376 119.454 120.200 -0.616 0.000 2.171 22 E HA 0.497 4.847 4.350 0.000 0.000 0.271 22 E C -0.716 175.717 176.600 -0.278 0.000 0.916 22 E CA -0.698 55.514 56.400 -0.314 0.000 0.774 22 E CB 2.824 32.395 29.700 -0.214 0.000 1.128 22 E HN 0.209 nan 8.360 nan 0.000 0.403 23 V N 2.413 122.270 119.914 -0.096 0.000 2.465 23 V HA 0.277 4.397 4.120 0.000 0.000 0.279 23 V C 0.557 176.606 176.094 -0.075 0.000 1.045 23 V CA -0.589 61.675 62.300 -0.061 0.000 0.938 23 V CB 1.160 32.983 31.823 0.000 0.000 0.986 23 V HN 0.823 nan 8.190 nan 0.000 0.467 24 A N 3.999 126.773 122.820 -0.077 0.000 2.507 24 A HA 0.458 4.778 4.320 0.000 0.000 0.235 24 A C 1.597 179.121 177.584 -0.099 0.000 1.070 24 A CA 0.466 52.458 52.037 -0.076 0.000 0.768 24 A CB 0.132 19.101 19.000 -0.053 0.000 1.011 24 A HN 1.393 nan 8.150 nan 0.000 0.502 25 A N 0.845 123.623 122.820 -0.070 0.000 2.121 25 A HA 0.038 4.358 4.320 0.000 0.000 0.218 25 A C 0.719 178.256 177.584 -0.079 0.000 1.154 25 A CA 1.548 53.547 52.037 -0.062 0.000 0.679 25 A CB -0.256 18.723 19.000 -0.036 0.000 0.795 25 A HN 0.859 nan 8.150 nan 0.000 0.458 26 D N -1.066 119.280 120.400 -0.090 0.000 2.945 26 D HA 0.412 5.052 4.640 0.000 0.000 0.369 26 D C -0.166 176.067 176.300 -0.112 0.000 1.294 26 D CA 0.131 54.079 54.000 -0.086 0.000 0.778 26 D CB -0.426 40.348 40.800 -0.044 0.000 1.188 26 D HN 0.193 nan 8.370 nan 0.000 0.479 27 A N 0.901 123.585 122.820 -0.227 0.000 2.451 27 A HA 0.164 4.484 4.320 0.000 0.000 0.266 27 A C 1.342 178.835 177.584 -0.150 0.000 1.119 27 A CA -0.333 51.562 52.037 -0.236 0.000 0.786 27 A CB 0.828 19.578 19.000 -0.416 0.000 1.061 27 A HN 0.269 nan 8.150 nan 0.000 0.503 28 K N 1.549 121.972 120.400 0.037 0.000 2.076 28 K HA 0.010 4.331 4.320 0.000 0.000 0.204 28 K C 0.348 177.123 176.600 0.292 0.000 1.051 28 K CA 1.470 57.834 56.287 0.129 0.000 0.949 28 K CB -0.037 32.517 32.500 0.090 0.000 0.726 28 K HN 0.988 nan 8.250 nan 0.000 0.443 29 S N -1.747 114.144 115.700 0.320 0.000 2.688 29 S HA 0.405 4.875 4.470 0.000 0.000 0.266 29 S C -1.206 173.610 174.600 0.360 0.000 1.061 29 S CA -1.107 57.331 58.200 0.397 0.000 0.844 29 S CB 0.644 63.973 63.200 0.214 0.000 1.103 29 S HN 0.249 nan 8.310 nan 0.000 0.471 30 F N -0.099 119.889 119.950 0.064 0.000 2.654 30 F HA 0.890 5.417 4.527 0.000 0.000 0.308 30 F C -1.657 174.027 175.800 -0.193 0.000 1.108 30 F CA -1.314 56.656 58.000 -0.051 0.000 0.957 30 F CB 0.820 39.770 39.000 -0.082 0.000 1.309 30 F HN 0.886 nan 8.300 nan 0.000 0.446 31 L N 0.835 122.055 121.223 -0.005 0.000 2.341 31 L HA 0.903 5.243 4.340 0.000 0.000 0.254 31 L C -1.919 174.934 176.870 -0.028 0.000 1.040 31 L CA -1.256 53.473 54.840 -0.184 0.000 0.837 31 L CB 2.546 44.457 42.059 -0.247 0.000 1.425 31 L HN 0.809 nan 8.230 nan 0.000 0.414 32 L N 1.760 122.949 121.223 -0.057 0.000 2.476 32 L HA 0.536 4.876 4.340 0.000 0.000 0.269 32 L C -1.271 175.610 176.870 0.019 0.000 0.965 32 L CA -0.437 54.416 54.840 0.023 0.000 0.845 32 L CB 2.065 44.146 42.059 0.037 0.000 1.259 32 L HN 0.639 nan 8.230 nan 0.000 0.403 33 N N 5.267 124.014 118.700 0.079 0.000 2.407 33 N HA 0.687 5.427 4.740 0.000 0.000 0.277 33 N C -1.205 174.402 175.510 0.162 0.000 0.995 33 N CA -0.404 52.742 53.050 0.161 0.000 0.903 33 N CB 2.451 41.106 38.487 0.280 0.000 1.218 33 N HN 0.416 nan 8.380 nan 0.000 0.487 34 L N -0.078 121.226 121.223 0.135 0.000 2.354 34 L HA 0.975 5.315 4.340 0.000 0.000 0.269 34 L C 0.769 177.712 176.870 0.121 0.000 1.005 34 L CA -0.920 53.992 54.840 0.120 0.000 0.819 34 L CB 2.057 44.128 42.059 0.020 0.000 1.311 34 L HN 0.624 nan 8.230 nan 0.000 0.423 35 G N 1.232 110.117 108.800 0.141 0.000 2.455 35 G HA2 0.019 3.979 3.960 0.000 0.000 0.223 35 G HA3 0.019 3.979 3.960 0.000 0.000 0.223 35 G C -0.421 174.518 174.900 0.065 0.000 1.226 35 G CA 0.014 45.144 45.100 0.051 0.000 0.948 35 G HN 0.626 nan 8.290 nan 0.000 0.478 36 K N 0.226 120.613 120.400 -0.022 0.000 2.284 36 K HA 0.294 4.614 4.320 0.000 0.000 0.198 36 K C 0.215 176.732 176.600 -0.138 0.000 1.048 36 K CA 1.762 58.028 56.287 -0.034 0.000 0.987 36 K CB 0.083 32.553 32.500 -0.050 0.000 0.800 36 K HN 0.681 nan 8.250 nan 0.000 0.486 37 D N -1.918 118.264 120.400 -0.364 0.000 2.809 37 D HA -0.075 4.566 4.640 0.000 0.000 0.336 37 D C -0.065 175.732 176.300 -0.839 0.000 1.367 37 D CA -0.331 53.227 54.000 -0.738 0.000 0.815 37 D CB 0.002 40.583 40.800 -0.366 0.000 1.381 37 D HN -0.024 nan 8.370 nan 0.000 0.471 38 D N -0.513 119.431 120.400 -0.760 0.000 2.263 38 D HA -0.178 4.462 4.640 0.000 0.000 0.208 38 D C 0.207 176.351 176.300 -0.260 0.000 0.971 38 D CA 0.906 54.671 54.000 -0.392 0.000 0.867 38 D CB -0.363 40.330 40.800 -0.179 0.000 0.929 38 D HN 0.354 nan 8.370 nan 0.000 0.492 39 N N 0.107 118.650 118.700 -0.261 0.000 2.203 39 N HA 0.041 4.781 4.740 0.000 0.000 0.207 39 N C -0.391 174.980 175.510 -0.231 0.000 1.130 39 N CA -0.102 52.803 53.050 -0.242 0.000 0.861 39 N CB 0.536 38.909 38.487 -0.189 0.000 1.005 39 N HN 0.149 nan 8.380 nan 0.000 0.507 40 N N 1.168 119.739 118.700 -0.214 0.000 2.707 40 N HA 0.269 5.009 4.740 0.000 0.000 0.249 40 N C -1.068 174.371 175.510 -0.117 0.000 1.299 40 N CA -0.103 52.853 53.050 -0.155 0.000 0.769 40 N CB 1.554 39.966 38.487 -0.125 0.000 1.236 40 N HN 0.019 nan 8.380 nan 0.000 0.524 41 L N 0.588 121.757 121.223 -0.091 0.000 2.317 41 L HA 0.475 4.816 4.340 0.000 0.000 0.281 41 L C 1.672 178.565 176.870 0.039 0.000 1.024 41 L CA -0.873 53.964 54.840 -0.005 0.000 0.810 41 L CB 1.705 43.794 42.059 0.050 0.000 1.240 41 L HN 0.454 nan 8.230 nan 0.000 0.427 42 C N 0.980 120.307 119.300 0.046 0.000 2.735 42 C HA 0.484 4.945 4.460 0.000 0.000 0.271 42 C C 0.201 175.281 174.990 0.151 0.000 1.281 42 C CA -0.315 58.756 59.018 0.088 0.000 1.719 42 C CB -0.366 27.372 27.740 -0.004 0.000 2.024 42 C HN 0.634 nan 8.230 nan 0.000 0.566 43 L N 0.964 122.231 121.223 0.074 0.000 2.580 43 L HA 0.490 4.830 4.340 0.000 0.000 0.266 43 L C -1.144 175.766 176.870 0.066 0.000 0.955 43 L CA -0.433 54.395 54.840 -0.021 0.000 0.886 43 L CB 0.892 42.919 42.059 -0.053 0.000 1.263 43 L HN 0.405 nan 8.230 nan 0.000 0.406 44 H N 4.901 123.952 119.070 -0.031 0.000 2.643 44 H HA 0.390 4.946 4.556 0.000 0.000 0.259 44 H C -1.590 173.723 175.328 -0.024 0.000 1.298 44 H CA -0.511 55.575 56.048 0.063 0.000 1.301 44 H CB 0.430 30.329 29.762 0.228 0.000 1.422 44 H HN 0.545 nan 8.280 nan 0.000 0.521 45 F N 4.839 124.586 119.950 -0.339 0.000 2.438 45 F HA 0.234 4.761 4.527 0.000 0.000 0.360 45 F C -0.291 175.205 175.800 -0.506 0.000 1.118 45 F CA -0.107 57.694 58.000 -0.331 0.000 1.164 45 F CB 0.205 39.063 39.000 -0.237 0.000 1.131 45 F HN 0.670 nan 8.300 nan 0.000 0.527 46 N N 7.697 125.901 118.700 -0.827 0.000 2.762 46 N HA 0.331 5.071 4.740 0.000 0.000 0.252 46 N C -2.910 172.150 175.510 -0.751 0.000 1.269 46 N CA -1.856 50.734 53.050 -0.767 0.000 0.799 46 N CB 1.031 39.180 38.487 -0.562 0.000 1.173 46 N HN 0.201 nan 8.380 nan 0.000 0.516 47 P HA 0.098 nan 4.420 nan 0.000 0.269 47 P C -0.937 176.148 177.300 -0.359 0.000 1.252 47 P CA 0.130 62.758 63.100 -0.787 0.000 0.780 47 P CB 0.386 31.224 31.700 -1.436 0.000 0.829 48 R N 3.083 123.552 120.500 -0.051 0.000 2.229 48 R HA 0.364 4.704 4.340 0.000 0.000 0.328 48 R C 0.523 176.806 176.300 -0.028 0.000 1.009 48 R CA -0.142 55.968 56.100 0.016 0.000 0.864 48 R CB 0.095 30.379 30.300 -0.026 0.000 1.085 48 R HN 0.410 nan 8.270 nan 0.000 0.453 49 F N 0.530 120.550 119.950 0.117 0.000 2.220 49 F HA 0.147 4.674 4.527 0.001 0.000 0.290 49 F C 0.976 176.735 175.800 -0.068 0.000 1.080 49 F CA 0.659 58.676 58.000 0.028 0.000 1.318 49 F CB 0.425 39.531 39.000 0.177 0.000 1.063 49 F HN 0.366 nan 8.300 nan 0.000 0.498 50 N N 0.143 118.956 118.700 0.189 0.000 2.976 50 N HA 0.471 5.211 4.740 0.000 0.000 0.220 50 N C -1.615 173.932 175.510 0.062 0.000 1.428 50 N CA 0.323 53.420 53.050 0.078 0.000 0.748 50 N CB 0.698 39.230 38.487 0.075 0.000 1.484 50 N HN 0.164 nan 8.380 nan 0.000 0.578 51 A N 0.568 123.419 122.820 0.052 0.000 2.566 51 A HA 0.499 4.819 4.320 0.000 0.000 0.290 51 A C -0.473 177.158 177.584 0.078 0.000 1.071 51 A CA -0.538 51.514 52.037 0.026 0.000 0.658 51 A CB 0.506 19.559 19.000 0.089 0.000 1.285 51 A HN 0.545 nan 8.150 nan 0.000 0.427 52 H N -0.275 118.776 119.070 -0.031 0.000 2.690 52 H HA -0.223 4.333 4.556 0.000 0.000 0.309 52 H C 1.244 176.538 175.328 -0.057 0.000 1.138 52 H CA 1.880 57.898 56.048 -0.050 0.000 1.142 52 H CB -1.412 28.306 29.762 -0.072 0.000 1.410 52 H HN 2.507 nan 8.280 nan 0.000 0.409 53 G N 0.888 109.697 108.800 0.015 0.000 2.256 53 G HA2 -0.213 3.748 3.960 0.000 0.000 0.272 53 G HA3 -0.213 3.748 3.960 0.000 0.000 0.272 53 G C -0.541 174.351 174.900 -0.015 0.000 1.076 53 G CA 0.476 45.572 45.100 -0.007 0.000 0.882 53 G HN 0.601 nan 8.290 nan 0.000 0.497 54 D N -1.414 118.976 120.400 -0.017 0.000 2.837 54 D HA 0.554 5.195 4.640 0.000 0.000 0.220 54 D C -0.787 175.470 176.300 -0.071 0.000 1.236 54 D CA -0.255 53.716 54.000 -0.049 0.000 0.838 54 D CB 2.460 43.231 40.800 -0.048 0.000 1.647 54 D HN 0.179 nan 8.370 nan 0.000 0.486 55 V N 2.536 122.375 119.914 -0.125 0.000 2.623 55 V HA 0.228 4.349 4.120 0.000 0.000 0.304 55 V C -0.352 175.543 176.094 -0.332 0.000 1.054 55 V CA -0.781 61.419 62.300 -0.167 0.000 0.882 55 V CB 1.652 33.406 31.823 -0.116 0.000 1.002 55 V HN 0.595 nan 8.190 nan 0.000 0.424 56 N N 2.438 120.789 118.700 -0.582 0.000 2.698 56 N HA -0.169 4.571 4.740 0.000 0.000 0.258 56 N C -0.208 174.677 175.510 -1.042 0.000 0.978 56 N CA 1.395 53.660 53.050 -1.307 0.000 0.777 56 N CB -0.494 37.470 38.487 -0.872 0.000 0.907 56 N HN 0.774 nan 8.380 nan 0.000 0.543 57 T N 0.277 114.456 114.554 -0.626 0.000 2.952 57 T HA 0.507 4.858 4.350 0.000 0.000 0.305 57 T C 0.348 175.064 174.700 0.027 0.000 1.064 57 T CA -0.609 61.389 62.100 -0.171 0.000 1.008 57 T CB 1.545 70.318 68.868 -0.158 0.000 1.078 57 T HN 0.076 nan 8.240 nan 0.000 0.459 58 I N 2.958 123.569 120.570 0.069 0.000 2.371 58 I HA 0.397 4.567 4.170 0.000 0.000 0.290 58 I C -0.293 175.704 176.117 -0.200 0.000 1.028 58 I CA -0.699 60.527 61.300 -0.123 0.000 1.345 58 I CB 1.024 38.915 38.000 -0.182 0.000 1.407 58 I HN 0.209 nan 8.210 nan 0.000 0.501 59 V N 6.137 125.895 119.914 -0.261 0.000 2.448 59 V HA 0.376 4.496 4.120 0.000 0.000 0.295 59 V C -0.152 175.821 176.094 -0.202 0.000 1.025 59 V CA -0.436 61.752 62.300 -0.188 0.000 0.859 59 V CB 1.589 33.313 31.823 -0.164 0.000 0.988 59 V HN 0.853 nan 8.190 nan 0.000 0.431 60 C N 4.101 123.335 119.300 -0.110 0.000 2.562 60 C HA 0.886 5.346 4.460 0.000 0.000 0.332 60 C C 0.031 174.977 174.990 -0.074 0.000 1.201 60 C CA -0.623 58.293 59.018 -0.170 0.000 1.803 60 C CB 1.718 29.291 27.740 -0.279 0.000 2.328 60 C HN 0.954 nan 8.230 nan 0.000 0.500 61 N N -0.345 118.287 118.700 -0.113 0.000 3.265 61 N HA 0.390 5.131 4.740 0.000 0.000 0.235 61 N C -0.744 174.953 175.510 0.312 0.000 1.343 61 N CA -0.135 53.051 53.050 0.227 0.000 0.904 61 N CB 1.522 40.128 38.487 0.198 0.000 1.492 61 N HN 0.840 nan 8.380 nan 0.000 0.504 62 S N 0.725 116.700 115.700 0.458 0.000 2.719 62 S HA 0.720 5.190 4.470 0.000 0.000 0.285 62 S C -0.543 174.180 174.600 0.206 0.000 1.137 62 S CA -0.537 57.861 58.200 0.329 0.000 1.012 62 S CB 1.679 65.068 63.200 0.316 0.000 1.134 62 S HN 0.657 nan 8.310 nan 0.000 0.544 63 K N 0.435 120.838 120.400 0.004 0.000 2.664 63 K HA 0.183 4.503 4.320 0.000 0.000 0.298 63 K C -2.438 174.040 176.600 -0.204 0.000 1.152 63 K CA -0.203 55.932 56.287 -0.253 0.000 1.038 63 K CB 0.943 33.042 32.500 -0.669 0.000 1.342 63 K HN 0.690 nan 8.250 nan 0.000 0.496 64 D N 2.697 123.009 120.400 -0.147 0.000 2.198 64 D HA 0.363 5.004 4.640 0.000 0.000 0.245 64 D C 0.296 176.510 176.300 -0.143 0.000 1.079 64 D CA 0.733 54.665 54.000 -0.113 0.000 0.854 64 D CB 1.614 42.378 40.800 -0.059 0.000 1.148 64 D HN 0.752 nan 8.370 nan 0.000 0.456 65 A N 3.028 125.766 122.820 -0.136 0.000 2.665 65 A HA -0.077 4.244 4.320 0.000 0.000 0.301 65 A C 1.552 179.037 177.584 -0.165 0.000 1.509 65 A CA 2.086 54.045 52.037 -0.129 0.000 0.789 65 A CB -1.924 17.023 19.000 -0.089 0.000 1.024 65 A HN 1.577 nan 8.150 nan 0.000 0.460 66 G N -2.293 106.357 108.800 -0.249 0.000 2.320 66 G HA2 0.125 4.085 3.960 0.000 0.000 0.242 66 G HA3 0.125 4.085 3.960 0.000 0.000 0.242 66 G C 0.940 175.593 174.900 -0.410 0.000 1.033 66 G CA 1.118 46.025 45.100 -0.322 0.000 0.620 66 G HN 2.489 nan 8.290 nan 0.000 0.517 67 A N 0.362 123.023 122.820 -0.264 0.000 2.451 67 A HA 0.520 4.841 4.320 0.000 0.000 0.266 67 A C 0.485 177.944 177.584 -0.208 0.000 1.119 67 A CA 0.208 52.137 52.037 -0.180 0.000 0.786 67 A CB -0.106 18.850 19.000 -0.074 0.000 1.061 67 A HN 0.565 nan 8.150 nan 0.000 0.503 68 W N 1.822 123.101 121.300 -0.035 0.000 1.902 68 W HA 0.433 5.093 4.660 0.000 0.000 0.360 68 W C 1.048 177.561 176.519 -0.009 0.000 1.414 68 W CA 0.984 58.305 57.345 -0.040 0.000 1.457 68 W CB 0.630 30.049 29.460 -0.068 0.000 1.279 68 W HN 0.893 nan 8.180 nan 0.000 0.665 69 G N -0.969 108.025 108.800 0.323 0.000 3.222 69 G HA2 0.601 4.562 3.960 0.000 0.000 0.263 69 G HA3 0.601 4.562 3.960 0.000 0.000 0.263 69 G C -1.525 173.480 174.900 0.174 0.000 1.312 69 G CA -0.830 44.387 45.100 0.195 0.000 0.934 69 G HN 0.647 nan 8.290 nan 0.000 0.577 70 A N -0.114 122.783 122.820 0.129 0.000 2.492 70 A HA 0.472 4.793 4.320 0.000 0.000 0.254 70 A C 0.466 178.136 177.584 0.142 0.000 1.091 70 A CA 0.077 52.174 52.037 0.100 0.000 0.768 70 A CB -0.262 18.775 19.000 0.062 0.000 1.028 70 A HN 0.559 nan 8.150 nan 0.000 0.498 71 E N 0.774 121.033 120.200 0.098 0.000 2.391 71 E HA 0.328 4.679 4.350 0.000 0.000 0.255 71 E C -0.045 176.634 176.600 0.132 0.000 1.187 71 E CA -0.124 56.337 56.400 0.102 0.000 0.941 71 E CB 0.564 30.268 29.700 0.006 0.000 1.010 71 E HN 0.718 nan 8.360 nan 0.000 0.458 72 Q N 0.975 120.870 119.800 0.158 0.000 2.309 72 Q HA 0.408 4.748 4.340 0.000 0.000 0.273 72 Q C -1.499 174.537 176.000 0.060 0.000 1.040 72 Q CA -0.684 55.210 55.803 0.153 0.000 0.834 72 Q CB 1.557 30.491 28.738 0.328 0.000 1.345 72 Q HN 0.355 nan 8.270 nan 0.000 0.414 73 R N 1.337 121.838 120.500 0.002 0.000 2.803 73 R HA 0.540 4.880 4.340 0.000 0.000 0.276 73 R C -1.194 175.040 176.300 -0.109 0.000 0.978 73 R CA -0.726 55.336 56.100 -0.064 0.000 0.939 73 R CB 1.727 31.990 30.300 -0.063 0.000 1.179 73 R HN 0.454 nan 8.270 nan 0.000 0.472 74 E N 0.333 120.432 120.200 -0.168 0.000 2.246 74 E HA 0.127 4.477 4.350 0.000 0.000 0.266 74 E C -0.112 176.408 176.600 -0.133 0.000 0.880 74 E CA -0.249 56.023 56.400 -0.213 0.000 0.762 74 E CB 2.053 31.477 29.700 -0.459 0.000 1.180 74 E HN 0.726 nan 8.360 nan 0.000 0.416 75 S N 1.134 116.758 115.700 -0.127 0.000 2.453 75 S HA 0.033 4.503 4.470 0.000 0.000 0.231 75 S C 1.099 175.635 174.600 -0.107 0.000 1.005 75 S CA 0.213 58.347 58.200 -0.110 0.000 0.949 75 S CB 0.043 63.175 63.200 -0.112 0.000 0.774 75 S HN 0.493 nan 8.310 nan 0.000 0.510 76 A N 1.377 124.086 122.820 -0.185 0.000 2.491 76 A HA 0.541 4.861 4.320 0.000 0.000 0.261 76 A C -0.592 176.961 177.584 -0.051 0.000 1.101 76 A CA -0.090 51.810 52.037 -0.229 0.000 0.772 76 A CB -0.616 18.049 19.000 -0.559 0.000 1.043 76 A HN 0.557 nan 8.150 nan 0.000 0.501 77 F N 4.878 124.674 119.950 -0.257 0.000 2.872 77 F HA 0.422 4.949 4.527 0.000 0.000 0.365 77 F C -2.138 173.426 175.800 -0.393 0.000 1.296 77 F CA -1.585 56.230 58.000 -0.308 0.000 1.199 77 F CB 1.928 40.809 39.000 -0.199 0.000 1.687 77 F HN 0.451 nan 8.300 nan 0.000 0.604 78 P HA 0.069 nan 4.420 nan 0.000 0.258 78 P C -0.911 176.107 177.300 -0.470 0.000 1.403 78 P CA 0.496 63.311 63.100 -0.475 0.000 0.826 78 P CB -0.442 31.002 31.700 -0.426 0.000 1.414 79 F N 0.323 120.239 119.950 -0.056 0.000 2.404 79 F HA 0.366 4.893 4.527 0.000 0.000 0.354 79 F C 0.789 176.832 175.800 0.405 0.000 1.122 79 F CA -0.952 57.100 58.000 0.088 0.000 1.080 79 F CB 0.818 39.713 39.000 -0.175 0.000 1.131 79 F HN -0.203 nan 8.300 nan 0.000 0.471 80 Q N 5.262 125.376 119.800 0.523 0.000 2.347 80 Q HA 0.325 4.665 4.340 0.000 0.000 0.262 80 Q C -2.428 173.795 176.000 0.372 0.000 0.980 80 Q CA -2.362 53.693 55.803 0.420 0.000 0.867 80 Q CB 1.439 30.322 28.738 0.241 0.000 1.242 80 Q HN 0.313 nan 8.270 nan 0.000 0.453 81 P HA -0.106 nan 4.420 nan 0.000 0.261 81 P C 0.272 177.581 177.300 0.015 0.000 1.173 81 P CA 0.845 63.926 63.100 -0.031 0.000 0.760 81 P CB 0.372 31.979 31.700 -0.156 0.000 0.783 82 G N 1.631 110.419 108.800 -0.020 0.000 2.473 82 G HA2 0.054 4.014 3.960 0.000 0.000 0.289 82 G HA3 0.054 4.014 3.960 0.000 0.000 0.289 82 G C -0.171 174.748 174.900 0.032 0.000 1.084 82 G CA 0.074 45.170 45.100 -0.006 0.000 1.215 82 G HN 0.990 nan 8.290 nan 0.000 0.527 83 S N -2.083 113.643 115.700 0.044 0.000 2.565 83 S HA 0.624 5.095 4.470 0.000 0.000 0.274 83 S C -0.635 173.997 174.600 0.053 0.000 1.144 83 S CA -0.410 57.828 58.200 0.063 0.000 0.849 83 S CB 2.032 65.303 63.200 0.118 0.000 1.103 83 S HN 1.406 nan 8.310 nan 0.000 0.455 84 V N 2.800 122.737 119.914 0.037 0.000 2.389 84 V HA 0.521 4.641 4.120 0.000 0.000 0.264 84 V C 0.692 176.837 176.094 0.085 0.000 1.049 84 V CA 0.011 62.322 62.300 0.018 0.000 0.932 84 V CB 0.206 32.023 31.823 -0.009 0.000 1.011 84 V HN 1.013 nan 8.190 nan 0.000 0.475 85 V N 2.566 122.563 119.914 0.139 0.000 3.177 85 V HA 0.859 4.979 4.120 0.000 0.000 0.319 85 V C -0.510 175.706 176.094 0.202 0.000 1.125 85 V CA -0.645 61.791 62.300 0.225 0.000 1.029 85 V CB 2.092 34.134 31.823 0.366 0.000 1.119 85 V HN 0.881 nan 8.190 nan 0.000 0.452 86 E N 0.317 120.643 120.200 0.209 0.000 2.352 86 E HA 0.671 5.021 4.350 0.000 0.000 0.280 86 E C -1.772 174.905 176.600 0.129 0.000 0.930 86 E CA -0.729 55.757 56.400 0.144 0.000 0.765 86 E CB 2.604 32.350 29.700 0.077 0.000 1.219 86 E HN 1.316 nan 8.360 nan 0.000 0.434 87 V N -0.505 119.439 119.914 0.050 0.000 3.078 87 V HA 0.805 4.925 4.120 0.000 0.000 0.311 87 V C -0.891 175.137 176.094 -0.110 0.000 1.138 87 V CA -0.786 61.488 62.300 -0.044 0.000 1.007 87 V CB 1.498 33.222 31.823 -0.165 0.000 1.045 87 V HN 0.825 nan 8.190 nan 0.000 0.432 88 C N 2.992 122.202 119.300 -0.151 0.000 2.563 88 C HA 0.841 5.301 4.460 0.000 0.000 0.314 88 C C -0.325 174.548 174.990 -0.194 0.000 1.199 88 C CA -0.436 58.494 59.018 -0.147 0.000 1.564 88 C CB 0.767 28.443 27.740 -0.106 0.000 2.173 88 C HN 0.875 nan 8.230 nan 0.000 0.485 89 I N 2.909 123.385 120.570 -0.156 0.000 2.548 89 I HA 0.479 4.649 4.170 0.000 0.000 0.287 89 I C -0.087 176.014 176.117 -0.027 0.000 1.103 89 I CA 0.268 61.488 61.300 -0.133 0.000 1.049 89 I CB 1.847 39.750 38.000 -0.161 0.000 1.232 89 I HN 0.812 nan 8.210 nan 0.000 0.429 90 S N 5.323 121.028 115.700 0.009 0.000 2.667 90 S HA 0.908 5.378 4.470 0.000 0.000 0.292 90 S C -0.820 173.889 174.600 0.182 0.000 1.126 90 S CA -0.686 57.554 58.200 0.067 0.000 0.881 90 S CB 2.594 65.776 63.200 -0.031 0.000 1.132 90 S HN 0.557 nan 8.310 nan 0.000 0.492 91 F N -0.809 119.129 119.950 -0.020 0.000 2.711 91 F HA 0.877 5.404 4.527 0.000 0.000 0.313 91 F C -1.233 174.569 175.800 0.003 0.000 1.141 91 F CA -0.936 57.062 58.000 -0.004 0.000 0.941 91 F CB 0.737 39.746 39.000 0.014 0.000 1.349 91 F HN 0.849 nan 8.300 nan 0.000 0.464 92 N N -0.562 118.238 118.700 0.168 0.000 3.157 92 N HA 0.298 5.038 4.740 0.000 0.000 0.291 92 N C -0.076 175.563 175.510 0.214 0.000 1.515 92 N CA -0.741 52.343 53.050 0.057 0.000 0.807 92 N CB 0.558 39.050 38.487 0.008 0.000 1.672 92 N HN 0.657 nan 8.380 nan 0.000 0.592 93 Q N -0.900 118.976 119.800 0.126 0.000 2.364 93 Q HA -0.033 4.307 4.340 0.000 0.000 0.207 93 Q C 1.293 177.349 176.000 0.094 0.000 0.970 93 Q CA 2.167 58.044 55.803 0.123 0.000 0.888 93 Q CB -0.537 28.245 28.738 0.074 0.000 0.951 93 Q HN 0.853 nan 8.270 nan 0.000 0.469 94 T N -2.371 112.231 114.554 0.080 0.000 3.034 94 T HA 0.146 4.496 4.350 0.000 0.000 0.248 94 T C -0.440 174.293 174.700 0.055 0.000 1.040 94 T CA 0.614 62.745 62.100 0.052 0.000 1.107 94 T CB 0.169 69.056 68.868 0.032 0.000 0.932 94 T HN 0.403 nan 8.240 nan 0.000 0.474 95 D N -0.162 120.292 120.400 0.089 0.000 2.742 95 D HA 0.455 5.095 4.640 0.000 0.000 0.262 95 D C -1.613 174.776 176.300 0.148 0.000 1.240 95 D CA -0.827 53.234 54.000 0.100 0.000 0.752 95 D CB 0.256 41.093 40.800 0.061 0.000 1.290 95 D HN 0.164 nan 8.370 nan 0.000 0.420 96 L N -0.204 121.121 121.223 0.170 0.000 2.375 96 L HA 0.727 5.068 4.340 0.000 0.000 0.268 96 L C 0.419 177.325 176.870 0.060 0.000 1.058 96 L CA -0.103 54.829 54.840 0.153 0.000 0.803 96 L CB 1.784 43.930 42.059 0.145 0.000 1.212 96 L HN 0.500 nan 8.230 nan 0.000 0.451 97 T N 2.418 116.957 114.554 -0.024 0.000 2.812 97 T HA 0.683 5.033 4.350 0.000 0.000 0.282 97 T C -0.648 173.883 174.700 -0.283 0.000 0.990 97 T CA -0.206 61.806 62.100 -0.147 0.000 0.960 97 T CB 0.918 69.723 68.868 -0.105 0.000 0.948 97 T HN 0.132 nan 8.240 nan 0.000 0.438 98 I N 3.098 123.335 120.570 -0.555 0.000 2.362 98 I HA 0.429 4.599 4.170 0.000 0.000 0.289 98 I C 0.115 175.888 176.117 -0.573 0.000 0.994 98 I CA -0.561 60.338 61.300 -0.668 0.000 1.158 98 I CB 1.575 38.956 38.000 -1.032 0.000 1.315 98 I HN 0.353 nan 8.210 nan 0.000 0.451 99 K N 7.099 127.299 120.400 -0.334 0.000 2.265 99 K HA 0.624 4.944 4.320 0.000 0.000 0.267 99 K C -1.055 175.494 176.600 -0.084 0.000 0.994 99 K CA -0.511 55.658 56.287 -0.197 0.000 0.860 99 K CB 0.893 33.313 32.500 -0.133 0.000 1.099 99 K HN 0.575 nan 8.250 nan 0.000 0.448 100 L N 5.633 126.871 121.223 0.025 0.000 2.439 100 L HA 0.335 4.675 4.340 0.000 0.000 0.259 100 L C -1.117 175.811 176.870 0.096 0.000 1.129 100 L CA -2.114 52.810 54.840 0.140 0.000 0.803 100 L CB 0.714 42.909 42.059 0.226 0.000 1.161 100 L HN 0.591 nan 8.230 nan 0.000 0.462 101 P HA -0.201 nan 4.420 nan 0.000 0.219 101 P C 0.279 177.611 177.300 0.054 0.000 1.144 101 P CA 1.409 64.563 63.100 0.090 0.000 0.806 101 P CB -0.017 31.763 31.700 0.134 0.000 0.771 102 D N -1.933 118.492 120.400 0.042 0.000 2.525 102 D HA 0.177 4.817 4.640 0.000 0.000 0.229 102 D C 1.320 177.663 176.300 0.071 0.000 1.202 102 D CA -0.072 53.953 54.000 0.043 0.000 0.828 102 D CB -0.445 40.365 40.800 0.017 0.000 1.008 102 D HN 0.229 nan 8.370 nan 0.000 0.493 103 G N 0.412 109.255 108.800 0.072 0.000 2.284 103 G HA2 -0.366 3.594 3.960 0.000 0.000 0.247 103 G HA3 -0.366 3.594 3.960 0.000 0.000 0.247 103 G C 0.104 175.071 174.900 0.112 0.000 1.012 103 G CA 0.177 45.319 45.100 0.072 0.000 0.618 103 G HN 0.464 nan 8.290 nan 0.000 0.521 104 Y N 2.492 122.810 120.300 0.031 0.000 2.788 104 Y HA 0.440 4.990 4.550 0.000 0.000 0.341 104 Y C 0.420 176.376 175.900 0.094 0.000 1.258 104 Y CA 0.445 58.586 58.100 0.068 0.000 1.503 104 Y CB 0.508 39.014 38.460 0.078 0.000 1.325 104 Y HN 0.425 nan 8.280 nan 0.000 0.614 105 E N 6.738 126.520 120.200 -0.696 0.000 2.291 105 E HA 0.417 4.768 4.350 0.000 0.000 0.276 105 E C -1.902 174.342 176.600 -0.594 0.000 0.896 105 E CA -0.632 55.449 56.400 -0.533 0.000 0.774 105 E CB 0.957 30.514 29.700 -0.238 0.000 1.227 105 E HN 0.470 nan 8.360 nan 0.000 0.413 106 F N 1.421 121.072 119.950 -0.500 0.000 2.640 106 F HA 0.710 5.237 4.527 0.000 0.000 0.324 106 F C -1.050 174.721 175.800 -0.048 0.000 1.077 106 F CA -1.023 56.831 58.000 -0.244 0.000 0.965 106 F CB 1.151 40.070 39.000 -0.135 0.000 1.351 106 F HN 0.151 nan 8.300 nan 0.000 0.487 107 K N 0.573 121.129 120.400 0.260 0.000 2.295 107 K HA 0.683 5.003 4.320 0.000 0.000 0.239 107 K C -2.128 174.710 176.600 0.396 0.000 0.991 107 K CA -0.835 55.562 56.287 0.183 0.000 0.845 107 K CB 2.708 35.275 32.500 0.112 0.000 1.197 107 K HN 0.680 nan 8.250 nan 0.000 0.441 108 F N 2.816 122.847 119.950 0.136 0.000 2.607 108 F HA 0.292 4.820 4.527 0.001 0.000 0.322 108 F C -2.559 173.301 175.800 0.099 0.000 1.176 108 F CA -2.095 55.999 58.000 0.158 0.000 0.977 108 F CB 1.620 40.738 39.000 0.197 0.000 1.242 108 F HN 0.303 nan 8.300 nan 0.000 0.465 109 P HA -0.066 nan 4.420 nan 0.000 0.264 109 P C -0.637 176.586 177.300 -0.129 0.000 1.183 109 P CA 0.148 63.109 63.100 -0.231 0.000 0.763 109 P CB 0.640 32.167 31.700 -0.289 0.000 0.807 110 N N 3.372 122.074 118.700 0.005 0.000 2.895 110 N HA 0.023 4.763 4.740 0.000 0.000 0.277 110 N C 1.181 176.702 175.510 0.017 0.000 1.185 110 N CA -0.043 53.039 53.050 0.053 0.000 1.106 110 N CB -0.428 38.103 38.487 0.073 0.000 1.422 110 N HN 0.227 nan 8.380 nan 0.000 0.521 111 R N 0.898 121.402 120.500 0.005 0.000 2.127 111 R HA -0.082 4.258 4.340 0.000 0.000 0.238 111 R C 0.998 177.306 176.300 0.014 0.000 1.134 111 R CA 1.145 57.244 56.100 -0.003 0.000 0.975 111 R CB 0.024 30.327 30.300 0.004 0.000 0.865 111 R HN 0.361 nan 8.270 nan 0.000 0.447 112 L N 0.398 121.635 121.223 0.024 0.000 2.591 112 L HA 0.076 4.417 4.340 0.000 0.000 0.228 112 L C -0.269 176.605 176.870 0.006 0.000 1.133 112 L CA 0.408 55.253 54.840 0.008 0.000 0.880 112 L CB -0.578 41.480 42.059 -0.001 0.000 1.033 112 L HN 0.198 nan 8.230 nan 0.000 0.450 113 N N 0.093 118.802 118.700 0.015 0.000 2.688 113 N HA -0.214 4.526 4.740 0.000 0.000 0.258 113 N C -0.437 175.091 175.510 0.029 0.000 1.016 113 N CA -0.115 52.952 53.050 0.028 0.000 0.747 113 N CB -0.874 37.627 38.487 0.024 0.000 0.895 113 N HN 0.052 nan 8.380 nan 0.000 0.543 114 L N 0.821 122.049 121.223 0.008 0.000 2.417 114 L HA 0.097 4.437 4.340 0.000 0.000 0.268 114 L C 1.504 178.423 176.870 0.081 0.000 1.158 114 L CA 0.737 55.571 54.840 -0.010 0.000 0.819 114 L CB 0.906 42.888 42.059 -0.129 0.000 1.112 114 L HN 0.198 nan 8.230 nan 0.000 0.458 115 E N 2.178 122.438 120.200 0.099 0.000 2.460 115 E HA 0.408 4.758 4.350 0.000 0.000 0.200 115 E C -0.386 176.369 176.600 0.258 0.000 1.011 115 E CA 0.282 56.785 56.400 0.172 0.000 0.912 115 E CB 0.596 30.357 29.700 0.101 0.000 0.953 115 E HN 0.628 nan 8.360 nan 0.000 0.494 116 A N 0.923 123.864 122.820 0.203 0.000 2.590 116 A HA 0.465 4.785 4.320 0.000 0.000 0.296 116 A C -1.556 176.073 177.584 0.076 0.000 1.050 116 A CA -0.722 51.469 52.037 0.256 0.000 0.697 116 A CB 0.816 19.921 19.000 0.175 0.000 1.277 116 A HN 0.073 nan 8.150 nan 0.000 0.411 117 I N 1.857 122.479 120.570 0.087 0.000 2.328 117 I HA 0.251 4.421 4.170 0.000 0.000 0.287 117 I C 0.194 176.373 176.117 0.105 0.000 1.012 117 I CA -0.343 60.965 61.300 0.013 0.000 1.195 117 I CB 1.457 39.425 38.000 -0.053 0.000 1.350 117 I HN 0.798 nan 8.210 nan 0.000 0.464 118 N N 4.455 123.219 118.700 0.107 0.000 2.205 118 N HA 0.097 4.837 4.740 0.000 0.000 0.201 118 N C -0.744 174.883 175.510 0.195 0.000 1.128 118 N CA -0.119 53.011 53.050 0.133 0.000 0.867 118 N CB 0.540 39.090 38.487 0.106 0.000 0.996 118 N HN 0.501 nan 8.380 nan 0.000 0.503 119 Y N 0.646 120.967 120.300 0.035 0.000 2.524 119 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 119 Y C -1.747 174.176 175.900 0.038 0.000 1.005 119 Y CA -1.378 56.744 58.100 0.036 0.000 1.025 119 Y CB 1.298 39.769 38.460 0.020 0.000 1.275 119 Y HN -0.164 nan 8.280 nan 0.000 0.460 120 L N 3.984 124.923 121.223 -0.473 0.000 2.466 120 L HA 0.801 5.141 4.340 0.000 0.000 0.258 120 L C -1.688 174.872 176.870 -0.518 0.000 0.973 120 L CA -0.165 54.495 54.840 -0.300 0.000 0.826 120 L CB 2.390 44.370 42.059 -0.131 0.000 1.372 120 L HN 0.567 nan 8.230 nan 0.000 0.409 121 S N 3.026 118.593 115.700 -0.222 0.000 2.592 121 S HA 0.899 5.370 4.470 0.000 0.000 0.275 121 S C -1.080 173.537 174.600 0.028 0.000 1.169 121 S CA 0.084 58.211 58.200 -0.122 0.000 0.958 121 S CB 1.078 64.270 63.200 -0.014 0.000 1.095 121 S HN 1.186 nan 8.310 nan 0.000 0.471 122 A N 2.899 125.754 122.820 0.059 0.000 2.282 122 A HA 0.995 5.315 4.320 0.000 0.000 0.319 122 A C 0.533 178.205 177.584 0.147 0.000 1.121 122 A CA -0.141 51.981 52.037 0.142 0.000 0.836 122 A CB 0.904 20.023 19.000 0.198 0.000 1.146 122 A HN 1.549 nan 8.150 nan 0.000 0.494 123 G N -1.322 107.588 108.800 0.183 0.000 2.667 123 G HA2 0.757 4.718 3.960 0.000 0.000 0.294 123 G HA3 0.757 4.718 3.960 0.000 0.000 0.294 123 G C -0.092 174.927 174.900 0.199 0.000 1.467 123 G CA 0.424 45.624 45.100 0.166 0.000 0.852 123 G HN 2.445 nan 8.290 nan 0.000 0.521 124 G N 0.285 109.193 108.800 0.179 0.000 2.512 124 G HA2 -0.035 3.926 3.960 0.000 0.000 0.210 124 G HA3 -0.035 3.926 3.960 0.000 0.000 0.210 124 G C -0.668 174.351 174.900 0.199 0.000 1.295 124 G CA -0.028 45.191 45.100 0.199 0.000 0.934 124 G HN 0.852 nan 8.290 nan 0.000 0.554 125 D N 0.749 121.277 120.400 0.214 0.000 2.713 125 D HA 0.466 5.106 4.640 0.000 0.000 0.229 125 D C -0.670 175.727 176.300 0.161 0.000 1.136 125 D CA 0.673 54.757 54.000 0.140 0.000 1.010 125 D CB 0.097 40.948 40.800 0.085 0.000 1.084 125 D HN 0.314 nan 8.370 nan 0.000 0.495 126 F N 1.447 121.350 119.950 -0.079 0.000 2.607 126 F HA 0.273 4.801 4.527 0.000 0.000 0.322 126 F C -0.919 174.807 175.800 -0.123 0.000 1.176 126 F CA -1.150 56.724 58.000 -0.210 0.000 0.977 126 F CB 1.718 40.557 39.000 -0.268 0.000 1.242 126 F HN -0.306 nan 8.300 nan 0.000 0.465 127 K N 6.936 127.024 120.400 -0.520 0.000 2.316 127 K HA 0.540 4.860 4.320 0.000 0.000 0.267 127 K C -0.939 175.284 176.600 -0.628 0.000 1.025 127 K CA -0.264 55.782 56.287 -0.402 0.000 0.896 127 K CB 0.647 32.991 32.500 -0.261 0.000 1.124 127 K HN 0.693 nan 8.250 nan 0.000 0.451 128 I N 5.181 125.478 120.570 -0.455 0.000 2.556 128 I HA 0.012 4.182 4.170 0.000 0.000 0.284 128 I C 1.043 177.012 176.117 -0.248 0.000 1.114 128 I CA 0.096 61.166 61.300 -0.383 0.000 1.418 128 I CB 0.854 38.757 38.000 -0.162 0.000 1.394 128 I HN 0.633 nan 8.210 nan 0.000 0.552 129 K N 4.039 124.302 120.400 -0.228 0.000 2.350 129 K HA 0.224 4.544 4.320 0.000 0.000 0.196 129 K C -0.211 176.335 176.600 -0.091 0.000 1.084 129 K CA 0.442 56.642 56.287 -0.145 0.000 0.967 129 K CB 0.558 32.973 32.500 -0.141 0.000 0.950 129 K HN 0.615 nan 8.250 nan 0.000 0.512 130 C N 0.586 119.836 119.300 -0.083 0.000 3.090 130 C HA 0.555 5.015 4.460 0.000 0.000 0.347 130 C C -1.648 173.311 174.990 -0.052 0.000 1.147 130 C CA -0.572 58.415 59.018 -0.050 0.000 1.305 130 C CB 1.193 28.909 27.740 -0.040 0.000 1.692 130 C HN 0.029 nan 8.230 nan 0.000 0.506 131 V N 4.520 124.406 119.914 -0.046 0.000 2.525 131 V HA 0.857 4.977 4.120 0.000 0.000 0.299 131 V C 0.235 176.264 176.094 -0.109 0.000 1.034 131 V CA -0.008 62.229 62.300 -0.105 0.000 0.863 131 V CB 1.347 33.120 31.823 -0.082 0.000 0.999 131 V HN 1.249 nan 8.190 nan 0.000 0.423 132 A N 4.572 127.266 122.820 -0.209 0.000 2.401 132 A HA 0.968 5.288 4.320 0.000 0.000 0.310 132 A C -1.383 176.028 177.584 -0.288 0.000 1.075 132 A CA -0.421 51.549 52.037 -0.112 0.000 0.746 132 A CB 1.287 20.266 19.000 -0.035 0.000 1.277 132 A HN 0.592 nan 8.150 nan 0.000 0.425 133 F N 0.989 120.937 119.950 -0.003 0.000 2.444 133 F HA 0.591 5.118 4.527 0.000 0.000 0.342 133 F C 0.574 176.371 175.800 -0.006 0.000 1.121 133 F CA -0.015 57.985 58.000 -0.001 0.000 0.997 133 F CB 1.894 40.895 39.000 0.003 0.000 1.130 133 F HN 0.693 nan 8.300 nan 0.000 0.454 134 E N 0.000 120.273 120.200 0.122 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.440 56.400 0.066 0.000 0.976 134 E CB 0.000 29.715 29.700 0.025 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440