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 3imf_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKEKVVII TGGSSGXGKG XATRFAKEGA RVVITGRTKE KLEEAKLEIE DATA SEQUENCE QFPGQILTVQ XDVRNTDDIQ KXIEQIDEKF GRIDILINNA AGNFICPAED DATA SEQUENCE LSVNGWNSVI NIVLNGTFYC SQAIGKYWIE KGIKGNIINX VATYAWDAGP DATA SEQUENCE GVIHSAAAKA GVLAXTKTLA VEWGRKYGIR VNAIAPGPIE RTGGAXXXXX DATA SEQUENCE XXEXAKRTIQ SVPLGRLGTP EEIAGLAYYL CSDEAAYING TCXTXDGGQH DATA SEQUENCE LHQYP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.554 175.510 0.074 0.000 1.280 -1 N CA 0.000 53.087 53.050 0.061 0.000 0.885 -1 N CB 0.000 38.530 38.487 0.071 0.000 1.341 3 E N -0.085 120.142 120.200 0.045 0.000 3.673 3 E HA -0.209 4.147 4.350 0.010 0.000 0.309 3 E C -0.863 175.746 176.600 0.014 0.000 0.819 3 E CA 1.398 57.814 56.400 0.027 0.000 1.111 3 E CB -0.689 29.027 29.700 0.026 0.000 1.561 3 E HN 0.529 nan 8.360 nan 0.000 0.450 4 K N 0.692 121.100 120.400 0.013 0.000 2.123 4 K HA 0.552 4.878 4.320 0.010 0.000 0.259 4 K C -0.341 176.219 176.600 -0.065 0.000 0.960 4 K CA -0.540 55.745 56.287 -0.003 0.000 0.872 4 K CB 2.317 34.831 32.500 0.024 0.000 1.079 4 K HN -0.180 nan 8.250 nan 0.000 0.440 5 V N 2.856 122.725 119.914 -0.074 0.000 2.409 5 V HA 0.267 4.393 4.120 0.010 0.000 0.291 5 V C -0.563 175.471 176.094 -0.101 0.000 1.020 5 V CA -0.887 61.325 62.300 -0.147 0.000 0.848 5 V CB 1.698 33.461 31.823 -0.100 0.000 0.990 5 V HN 0.434 nan 8.190 nan 0.000 0.430 6 V N 6.444 126.255 119.914 -0.172 0.000 2.448 6 V HA 0.534 4.660 4.120 0.010 0.000 0.295 6 V C -0.185 175.813 176.094 -0.161 0.000 1.025 6 V CA -0.494 61.665 62.300 -0.234 0.000 0.859 6 V CB 1.896 33.408 31.823 -0.518 0.000 0.988 6 V HN 0.672 nan 8.190 nan 0.000 0.431 7 I N 5.706 126.209 120.570 -0.112 0.000 2.354 7 I HA 0.499 4.675 4.170 0.010 0.000 0.292 7 I C -0.611 175.461 176.117 -0.075 0.000 0.989 7 I CA -0.314 60.942 61.300 -0.074 0.000 1.188 7 I CB 1.549 39.512 38.000 -0.061 0.000 1.342 7 I HN 0.450 nan 8.210 nan 0.000 0.457 8 I N 5.621 126.160 120.570 -0.052 0.000 2.420 8 I HA 0.183 4.359 4.170 0.010 0.000 0.282 8 I C 0.427 176.539 176.117 -0.008 0.000 1.019 8 I CA -0.532 60.753 61.300 -0.025 0.000 1.130 8 I CB 1.786 39.782 38.000 -0.007 0.000 1.262 8 I HN 0.573 nan 8.210 nan 0.000 0.454 9 T N 1.564 116.115 114.554 -0.006 0.000 2.918 9 T HA 0.399 4.754 4.350 0.010 0.000 0.302 9 T C 1.165 175.871 174.700 0.010 0.000 1.045 9 T CA 0.229 62.328 62.100 -0.001 0.000 1.114 9 T CB 1.392 70.259 68.868 -0.002 0.000 0.965 9 T HN 1.047 nan 8.240 nan 0.000 0.540 10 G N 1.423 110.229 108.800 0.011 0.000 2.249 10 G HA2 -0.147 3.819 3.960 0.010 0.000 0.273 10 G HA3 -0.147 3.819 3.960 0.010 0.000 0.273 10 G C 0.792 175.704 174.900 0.020 0.000 1.036 10 G CA 0.090 45.200 45.100 0.017 0.000 0.824 10 G HN 1.479 nan 8.290 nan 0.000 0.504 11 G N -0.279 108.531 108.800 0.018 0.000 3.088 11 G HA2 0.326 4.292 3.960 0.010 0.000 0.212 11 G HA3 0.326 4.292 3.960 0.010 0.000 0.212 11 G C 1.523 176.436 174.900 0.022 0.000 1.173 11 G CA 1.358 46.472 45.100 0.023 0.000 0.779 11 G HN 1.431 nan 8.290 nan 0.000 0.540 12 S N -0.413 115.298 115.700 0.018 0.000 2.575 12 S HA 0.316 4.792 4.470 0.010 0.000 0.215 12 S C 0.909 175.518 174.600 0.016 0.000 0.966 12 S CA 0.401 58.610 58.200 0.015 0.000 0.911 12 S CB 0.102 63.308 63.200 0.011 0.000 0.780 12 S HN 0.509 nan 8.310 nan 0.000 0.514 13 S N -0.764 114.948 115.700 0.020 0.000 2.638 13 S HA 0.777 5.253 4.470 0.010 0.000 0.274 13 S C 0.353 174.968 174.600 0.025 0.000 1.157 13 S CA -0.432 57.781 58.200 0.021 0.000 0.826 13 S CB 0.709 63.921 63.200 0.020 0.000 1.139 13 S HN 1.492 nan 8.310 nan 0.000 0.474 17 K N 1.543 121.970 120.400 0.045 0.000 2.155 17 K HA 0.112 4.437 4.320 0.010 0.000 0.203 17 K C 1.552 178.180 176.600 0.045 0.000 1.052 17 K CA 1.025 57.337 56.287 0.041 0.000 0.948 17 K CB -0.479 32.037 32.500 0.027 0.000 0.728 17 K HN 0.308 nan 8.250 nan 0.000 0.448 21 T N 0.551 115.146 114.554 0.068 0.000 2.746 21 T HA -0.135 4.221 4.350 0.010 0.000 0.267 21 T C 2.007 176.704 174.700 -0.004 0.000 1.039 21 T CA 1.919 64.032 62.100 0.021 0.000 1.142 21 T CB -0.234 68.636 68.868 0.002 0.000 0.866 21 T HN 0.436 nan 8.240 nan 0.000 0.444 22 R N 0.771 121.251 120.500 -0.033 0.000 2.066 22 R HA 0.043 4.389 4.340 0.010 0.000 0.232 22 R C 1.937 178.131 176.300 -0.177 0.000 1.131 22 R CA 1.492 57.493 56.100 -0.165 0.000 0.955 22 R CB -1.140 29.001 30.300 -0.265 0.000 0.851 22 R HN 0.379 nan 8.270 nan 0.000 0.432 23 F N 0.470 120.423 119.950 0.005 0.000 2.161 23 F HA -0.072 4.463 4.527 0.014 0.000 0.300 23 F C 2.393 178.194 175.800 0.002 0.000 1.089 23 F CA 1.502 59.528 58.000 0.043 0.000 1.282 23 F CB -0.768 38.269 39.000 0.062 0.000 1.010 23 F HN 0.213 nan 8.300 nan 0.000 0.485 24 A N -0.131 122.771 122.820 0.137 0.000 1.930 24 A HA -0.182 4.144 4.320 0.010 0.000 0.217 24 A C 2.186 179.779 177.584 0.015 0.000 1.175 24 A CA 1.467 53.522 52.037 0.030 0.000 0.627 24 A CB -0.566 18.417 19.000 -0.029 0.000 0.815 24 A HN 0.324 nan 8.150 nan 0.000 0.443 25 K N -0.213 120.181 120.400 -0.010 0.000 2.211 25 K HA -0.075 4.251 4.320 0.010 0.000 0.203 25 K C 1.013 177.600 176.600 -0.021 0.000 1.050 25 K CA 1.073 57.344 56.287 -0.027 0.000 0.945 25 K CB 0.006 32.465 32.500 -0.069 0.000 0.732 25 K HN 0.394 nan 8.250 nan 0.000 0.451 26 E N -0.284 119.899 120.200 -0.028 0.000 2.476 26 E HA 0.012 4.368 4.350 0.010 0.000 0.191 26 E C 0.887 177.553 176.600 0.109 0.000 1.064 26 E CA 0.428 56.832 56.400 0.007 0.000 0.866 26 E CB 0.656 30.351 29.700 -0.008 0.000 0.952 26 E HN 0.496 nan 8.360 nan 0.000 0.492 27 G N 1.127 110.008 108.800 0.135 0.000 2.159 27 G HA2 -0.302 3.664 3.960 0.010 0.000 0.256 27 G HA3 -0.302 3.664 3.960 0.010 0.000 0.256 27 G C 0.523 175.553 174.900 0.218 0.000 0.977 27 G CA 0.238 45.469 45.100 0.219 0.000 0.652 27 G HN 0.519 nan 8.290 nan 0.000 0.531 28 A N -0.029 122.890 122.820 0.165 0.000 2.304 28 A HA 0.773 5.099 4.320 0.010 0.000 0.271 28 A C 0.747 178.330 177.584 -0.001 0.000 1.091 28 A CA -0.322 51.779 52.037 0.107 0.000 0.812 28 A CB 0.465 19.561 19.000 0.161 0.000 1.056 28 A HN 0.333 nan 8.150 nan 0.000 0.489 29 R N 0.105 120.521 120.500 -0.141 0.000 2.390 29 R HA 0.471 4.816 4.340 0.010 0.000 0.291 29 R C -0.985 175.142 176.300 -0.288 0.000 1.070 29 R CA -0.339 55.544 56.100 -0.362 0.000 1.014 29 R CB 0.646 30.371 30.300 -0.958 0.000 1.007 29 R HN 0.384 nan 8.270 nan 0.000 0.466 30 V N 3.009 122.806 119.914 -0.194 0.000 2.531 30 V HA 0.326 4.452 4.120 0.010 0.000 0.301 30 V C -0.137 175.945 176.094 -0.021 0.000 1.034 30 V CA -0.959 61.281 62.300 -0.100 0.000 0.865 30 V CB 2.268 34.066 31.823 -0.043 0.000 0.995 30 V HN 0.389 nan 8.190 nan 0.000 0.424 31 V N 6.323 126.234 119.914 -0.005 0.000 2.370 31 V HA 0.526 4.652 4.120 0.010 0.000 0.283 31 V C -0.068 176.029 176.094 0.005 0.000 1.023 31 V CA -0.395 61.931 62.300 0.043 0.000 0.857 31 V CB 1.343 33.201 31.823 0.058 0.000 0.985 31 V HN 0.800 nan 8.190 nan 0.000 0.443 32 I N 2.610 123.187 120.570 0.012 0.000 2.441 32 I HA 0.873 5.049 4.170 0.010 0.000 0.295 32 I C 0.133 176.252 176.117 0.004 0.000 0.994 32 I CA -0.308 60.995 61.300 0.006 0.000 1.144 32 I CB 2.227 40.233 38.000 0.010 0.000 1.314 32 I HN 0.626 nan 8.210 nan 0.000 0.445 33 T N 1.915 116.469 114.554 0.000 0.000 2.940 33 T HA 0.940 5.296 4.350 0.010 0.000 0.288 33 T C -0.114 174.588 174.700 0.003 0.000 1.033 33 T CA -0.474 61.625 62.100 -0.001 0.000 1.033 33 T CB 1.794 70.658 68.868 -0.007 0.000 1.079 33 T HN 1.232 nan 8.240 nan 0.000 0.496 34 G N 0.590 109.392 108.800 0.002 0.000 2.506 34 G HA2 0.456 4.422 3.960 0.010 0.000 0.292 34 G HA3 0.456 4.422 3.960 0.010 0.000 0.292 34 G C -0.211 174.691 174.900 0.003 0.000 1.425 34 G CA -0.859 44.244 45.100 0.005 0.000 0.788 34 G HN 0.527 nan 8.290 nan 0.000 0.490 35 R N -0.600 119.902 120.500 0.004 0.000 2.312 35 R HA 0.163 4.509 4.340 0.010 0.000 0.205 35 R C 0.759 177.059 176.300 0.000 0.000 0.904 35 R CA 0.925 57.026 56.100 0.002 0.000 1.052 35 R CB 0.481 30.783 30.300 0.003 0.000 1.014 35 R HN 0.709 nan 8.270 nan 0.000 0.503 36 T N -2.697 111.858 114.554 0.001 0.000 2.879 36 T HA 0.366 4.722 4.350 0.010 0.000 0.290 36 T C 0.724 175.424 174.700 -0.000 0.000 0.993 36 T CA -0.853 61.246 62.100 -0.000 0.000 0.975 36 T CB 2.648 71.516 68.868 0.000 0.000 0.981 36 T HN -0.143 nan 8.240 nan 0.000 0.439 37 K N 1.509 121.908 120.400 -0.002 0.000 2.009 37 K HA -0.158 4.168 4.320 0.010 0.000 0.210 37 K C 2.299 178.899 176.600 -0.001 0.000 1.049 37 K CA 1.962 58.248 56.287 -0.002 0.000 0.929 37 K CB -0.048 32.450 32.500 -0.003 0.000 0.714 37 K HN 0.829 nan 8.250 nan 0.000 0.440 38 E N 1.994 122.193 120.200 -0.000 0.000 2.058 38 E HA -0.236 4.120 4.350 0.010 0.000 0.194 38 E C 1.757 178.358 176.600 0.002 0.000 0.997 38 E CA 1.438 57.839 56.400 0.000 0.000 0.801 38 E CB -0.366 29.335 29.700 0.000 0.000 0.746 38 E HN 0.326 nan 8.360 nan 0.000 0.450 39 K N 0.677 121.078 120.400 0.002 0.000 2.057 39 K HA -0.034 4.292 4.320 0.010 0.000 0.207 39 K C 2.545 179.148 176.600 0.004 0.000 1.049 39 K CA 1.182 57.471 56.287 0.004 0.000 0.931 39 K CB -0.256 32.248 32.500 0.006 0.000 0.714 39 K HN 0.088 nan 8.250 nan 0.000 0.440 40 L N 1.195 122.420 121.223 0.003 0.000 2.017 40 L HA -0.218 4.128 4.340 0.010 0.000 0.208 40 L C 2.280 179.152 176.870 0.002 0.000 1.073 40 L CA 1.461 56.303 54.840 0.003 0.000 0.745 40 L CB -0.403 41.657 42.059 0.002 0.000 0.894 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 E N -0.063 120.137 120.200 0.001 0.000 2.077 41 E HA -0.243 4.113 4.350 0.010 0.000 0.193 41 E C 2.105 178.705 176.600 0.001 0.000 0.989 41 E CA 1.398 57.798 56.400 0.001 0.000 0.800 41 E CB -0.073 29.628 29.700 0.001 0.000 0.746 41 E HN 0.524 nan 8.360 nan 0.000 0.452 42 E N 0.735 120.936 120.200 0.002 0.000 2.031 42 E HA -0.200 4.156 4.350 0.010 0.000 0.193 42 E C 2.141 178.742 176.600 0.002 0.000 0.994 42 E CA 0.991 57.392 56.400 0.002 0.000 0.800 42 E CB -0.180 29.522 29.700 0.003 0.000 0.752 42 E HN 0.245 nan 8.360 nan 0.000 0.447 43 A N 1.866 124.688 122.820 0.003 0.000 1.883 43 A HA -0.303 4.023 4.320 0.010 0.000 0.217 43 A C 2.100 179.684 177.584 -0.001 0.000 1.186 43 A CA 2.034 54.073 52.037 0.004 0.000 0.624 43 A CB -0.551 18.453 19.000 0.007 0.000 0.822 43 A HN 0.138 nan 8.150 nan 0.000 0.444 44 K N -0.430 119.969 120.400 -0.002 0.000 2.063 44 K HA -0.124 4.201 4.320 0.010 0.000 0.208 44 K C 1.889 178.482 176.600 -0.013 0.000 1.048 44 K CA 1.658 57.940 56.287 -0.009 0.000 0.928 44 K CB -0.347 32.150 32.500 -0.005 0.000 0.713 44 K HN 0.446 nan 8.250 nan 0.000 0.442 45 L N 0.919 122.138 121.223 -0.007 0.000 2.083 45 L HA -0.156 4.190 4.340 0.010 0.000 0.209 45 L C 2.335 179.200 176.870 -0.007 0.000 1.083 45 L CA 1.395 56.232 54.840 -0.006 0.000 0.752 45 L CB -0.260 41.798 42.059 -0.001 0.000 0.899 45 L HN 0.283 nan 8.230 nan 0.000 0.433 46 E N 0.047 120.243 120.200 -0.005 0.000 2.150 46 E HA -0.185 4.170 4.350 0.010 0.000 0.193 46 E C 2.049 178.643 176.600 -0.010 0.000 0.985 46 E CA 1.534 57.931 56.400 -0.005 0.000 0.814 46 E CB 0.062 29.761 29.700 -0.001 0.000 0.752 46 E HN 0.678 nan 8.360 nan 0.000 0.466 47 I N -1.774 118.786 120.570 -0.016 0.000 4.035 47 I HA 0.185 4.361 4.170 0.010 0.000 0.321 47 I C 0.780 176.867 176.117 -0.050 0.000 1.289 47 I CA -0.251 61.035 61.300 -0.024 0.000 1.236 47 I CB 0.285 38.276 38.000 -0.014 0.000 1.076 47 I HN -0.210 nan 8.210 nan 0.000 0.418 48 E N 2.417 122.579 120.200 -0.063 0.000 2.417 48 E HA -0.028 4.328 4.350 0.010 0.000 0.261 48 E C 0.533 177.068 176.600 -0.108 0.000 1.000 48 E CA 0.058 56.388 56.400 -0.117 0.000 0.919 48 E CB 0.617 30.260 29.700 -0.096 0.000 0.955 48 E HN 0.355 nan 8.360 nan 0.000 0.455 49 Q N 3.244 122.935 119.800 -0.182 0.000 2.391 49 Q HA 0.119 4.465 4.340 0.010 0.000 0.211 49 Q C -0.255 175.787 176.000 0.070 0.000 0.908 49 Q CA 0.492 56.263 55.803 -0.052 0.000 0.920 49 Q CB 0.349 29.088 28.738 0.002 0.000 1.056 49 Q HN 0.520 nan 8.270 nan 0.000 0.523 50 F N -2.132 117.835 119.950 0.028 0.000 2.668 50 F HA 0.622 5.153 4.527 0.007 0.000 0.309 50 F C -3.075 172.749 175.800 0.040 0.000 1.117 50 F CA -3.297 54.721 58.000 0.031 0.000 0.951 50 F CB 0.463 39.480 39.000 0.030 0.000 1.323 50 F HN -0.314 nan 8.300 nan 0.000 0.451 51 P HA 0.290 nan 4.420 nan 0.000 0.264 51 P C 0.698 178.156 177.300 0.264 0.000 1.193 51 P CA 1.609 64.828 63.100 0.198 0.000 0.763 51 P CB 0.813 32.610 31.700 0.160 0.000 0.810 52 G N 2.328 111.217 108.800 0.148 0.000 2.179 52 G HA2 -0.348 3.618 3.960 0.010 0.000 0.260 52 G HA3 -0.348 3.618 3.960 0.010 0.000 0.260 52 G C 1.073 176.105 174.900 0.219 0.000 0.977 52 G CA 0.468 45.682 45.100 0.190 0.000 0.641 52 G HN 0.570 nan 8.290 nan 0.000 0.533 53 Q N -0.673 119.087 119.800 -0.067 0.000 2.119 53 Q HA 0.087 4.432 4.340 0.010 0.000 0.201 53 Q C 0.965 176.903 176.000 -0.103 0.000 0.972 53 Q CA 0.906 56.499 55.803 -0.350 0.000 0.847 53 Q CB -0.023 28.034 28.738 -1.134 0.000 0.903 53 Q HN 0.536 nan 8.270 nan 0.000 0.433 54 I N 1.756 122.303 120.570 -0.039 0.000 2.412 54 I HA 0.263 4.439 4.170 0.010 0.000 0.296 54 I C -0.584 175.597 176.117 0.107 0.000 0.987 54 I CA -0.943 60.370 61.300 0.023 0.000 1.180 54 I CB 1.338 39.321 38.000 -0.028 0.000 1.340 54 I HN 0.094 nan 8.210 nan 0.000 0.455 55 L N 6.620 127.930 121.223 0.144 0.000 2.325 55 L HA 0.570 4.916 4.340 0.010 0.000 0.281 55 L C 0.153 177.055 176.870 0.054 0.000 1.004 55 L CA -0.021 54.883 54.840 0.107 0.000 0.823 55 L CB 1.529 43.681 42.059 0.154 0.000 1.236 55 L HN 0.769 nan 8.230 nan 0.000 0.415 56 T N 2.157 116.724 114.554 0.023 0.000 2.875 56 T HA 0.764 5.119 4.350 0.010 0.000 0.284 56 T C -0.424 174.276 174.700 -0.000 0.000 0.995 56 T CA -0.705 61.401 62.100 0.010 0.000 1.060 56 T CB 1.442 70.312 68.868 0.004 0.000 0.967 56 T HN 0.392 nan 8.240 nan 0.000 0.476 57 V N 3.259 123.171 119.914 -0.003 0.000 2.482 57 V HA 0.396 4.522 4.120 0.010 0.000 0.295 57 V C 0.126 176.214 176.094 -0.010 0.000 1.026 57 V CA -0.912 61.381 62.300 -0.012 0.000 0.856 57 V CB 1.299 33.111 31.823 -0.018 0.000 1.001 57 V HN 1.061 nan 8.190 nan 0.000 0.424 61 V N 2.789 122.730 119.914 0.044 0.000 2.867 61 V HA -0.057 4.069 4.120 0.010 0.000 0.260 61 V C 1.750 177.935 176.094 0.151 0.000 1.099 61 V CA 1.168 63.509 62.300 0.069 0.000 1.122 61 V CB -0.621 31.227 31.823 0.041 0.000 0.708 61 V HN 0.474 nan 8.190 nan 0.000 0.490 62 R N 1.134 121.718 120.500 0.140 0.000 2.299 62 R HA 0.160 4.506 4.340 0.010 0.000 0.197 62 R C 0.805 177.223 176.300 0.196 0.000 0.971 62 R CA 0.295 56.534 56.100 0.232 0.000 1.030 62 R CB -0.209 30.176 30.300 0.142 0.000 0.932 62 R HN 0.550 nan 8.270 nan 0.000 0.477 63 N N 1.015 119.771 118.700 0.092 0.000 2.476 63 N HA 0.002 4.748 4.740 0.010 0.000 0.257 63 N C 0.648 176.133 175.510 -0.042 0.000 0.970 63 N CA 0.027 53.081 53.050 0.006 0.000 0.938 63 N CB 1.638 40.126 38.487 0.003 0.000 1.144 63 N HN 0.007 nan 8.380 nan 0.000 0.500 64 T N 0.307 114.778 114.554 -0.139 0.000 2.915 64 T HA -0.081 4.275 4.350 0.010 0.000 0.269 64 T C 0.854 175.493 174.700 -0.102 0.000 1.071 64 T CA 0.991 62.991 62.100 -0.167 0.000 1.132 64 T CB 0.112 68.808 68.868 -0.288 0.000 0.878 64 T HN 0.313 nan 8.240 nan 0.000 0.479 65 D N 1.666 122.019 120.400 -0.079 0.000 2.117 65 D HA -0.046 4.600 4.640 0.010 0.000 0.198 65 D C 1.899 178.169 176.300 -0.050 0.000 0.982 65 D CA 1.007 54.972 54.000 -0.059 0.000 0.828 65 D CB -0.466 40.306 40.800 -0.047 0.000 0.967 65 D HN 0.331 nan 8.370 nan 0.000 0.464 66 D N 0.323 120.698 120.400 -0.041 0.000 2.123 66 D HA -0.087 4.559 4.640 0.010 0.000 0.196 66 D C 2.246 178.520 176.300 -0.044 0.000 0.992 66 D CA 0.435 54.415 54.000 -0.034 0.000 0.833 66 D CB -0.211 40.577 40.800 -0.020 0.000 0.954 66 D HN 0.265 nan 8.370 nan 0.000 0.455 67 I N 0.257 120.799 120.570 -0.048 0.000 2.179 67 I HA -0.286 3.890 4.170 0.010 0.000 0.242 67 I C 2.430 178.497 176.117 -0.084 0.000 1.088 67 I CA 0.898 62.160 61.300 -0.062 0.000 1.357 67 I CB -0.182 37.787 38.000 -0.052 0.000 1.051 67 I HN -0.044 nan 8.210 nan 0.000 0.409 68 Q N 1.722 121.475 119.800 -0.078 0.000 2.061 68 Q HA -0.125 4.221 4.340 0.010 0.000 0.204 68 Q C 0.979 176.935 176.000 -0.073 0.000 0.984 68 Q CA 1.577 57.334 55.803 -0.077 0.000 0.846 68 Q CB -0.092 28.608 28.738 -0.064 0.000 0.902 68 Q HN 0.325 nan 8.270 nan 0.000 0.421 72 E N 2.415 122.553 120.200 -0.102 0.000 2.106 72 E HA -0.267 4.089 4.350 0.010 0.000 0.192 72 E C 1.841 178.400 176.600 -0.068 0.000 0.984 72 E CA 2.162 58.526 56.400 -0.059 0.000 0.806 72 E CB -0.261 29.415 29.700 -0.040 0.000 0.750 72 E HN 0.596 nan 8.360 nan 0.000 0.458 73 Q N 0.291 120.041 119.800 -0.083 0.000 2.079 73 Q HA -0.122 4.224 4.340 0.010 0.000 0.200 73 Q C 2.258 178.183 176.000 -0.126 0.000 0.974 73 Q CA 1.889 57.635 55.803 -0.095 0.000 0.840 73 Q CB -0.127 28.558 28.738 -0.088 0.000 0.898 73 Q HN 0.502 nan 8.270 nan 0.000 0.430 74 I N 0.760 121.263 120.570 -0.112 0.000 2.252 74 I HA -0.235 3.941 4.170 0.010 0.000 0.245 74 I C 2.028 178.120 176.117 -0.042 0.000 1.102 74 I CA 1.426 62.681 61.300 -0.075 0.000 1.385 74 I CB -0.313 37.672 38.000 -0.025 0.000 1.064 74 I HN 0.294 nan 8.210 nan 0.000 0.414 75 D N 0.848 121.219 120.400 -0.048 0.000 2.117 75 D HA -0.268 4.378 4.640 0.010 0.000 0.197 75 D C 2.129 178.446 176.300 0.029 0.000 0.987 75 D CA 1.391 55.422 54.000 0.050 0.000 0.829 75 D CB 0.043 40.909 40.800 0.109 0.000 0.961 75 D HN 0.326 nan 8.370 nan 0.000 0.460 76 E N -0.024 120.157 120.200 -0.032 0.000 2.051 76 E HA -0.242 4.114 4.350 0.010 0.000 0.192 76 E C 2.010 178.552 176.600 -0.097 0.000 0.991 76 E CA 0.938 57.308 56.400 -0.050 0.000 0.799 76 E CB -0.011 29.649 29.700 -0.065 0.000 0.748 76 E HN 0.160 nan 8.360 nan 0.000 0.449 77 K N -0.959 119.312 120.400 -0.216 0.000 2.031 77 K HA -0.089 4.236 4.320 0.010 0.000 0.205 77 K C 1.500 177.880 176.600 -0.366 0.000 1.049 77 K CA 1.339 57.377 56.287 -0.415 0.000 0.939 77 K CB 0.034 32.068 32.500 -0.776 0.000 0.717 77 K HN 0.109 nan 8.250 nan 0.000 0.438 78 F N -1.172 118.797 119.950 0.030 0.000 2.694 78 F HA 0.322 4.857 4.527 0.013 0.000 0.292 78 F C 1.425 177.262 175.800 0.061 0.000 1.121 78 F CA 0.298 58.327 58.000 0.047 0.000 1.352 78 F CB 0.650 39.677 39.000 0.045 0.000 1.107 78 F HN 0.289 nan 8.300 nan 0.000 0.597 79 G N 1.328 110.258 108.800 0.216 0.000 2.184 79 G HA2 -0.293 3.673 3.960 0.010 0.000 0.264 79 G HA3 -0.293 3.673 3.960 0.010 0.000 0.264 79 G C 0.362 175.405 174.900 0.238 0.000 0.975 79 G CA 0.390 45.601 45.100 0.185 0.000 0.642 79 G HN 0.587 nan 8.290 nan 0.000 0.536 80 R N -1.524 119.146 120.500 0.284 0.000 2.741 80 R HA 0.773 5.119 4.340 0.010 0.000 0.276 80 R C -1.592 174.883 176.300 0.292 0.000 1.028 80 R CA -1.201 55.098 56.100 0.332 0.000 0.865 80 R CB 0.882 31.314 30.300 0.220 0.000 1.268 80 R HN 0.364 nan 8.270 nan 0.000 0.475 81 I N 0.810 121.619 120.570 0.398 0.000 2.571 81 I HA 0.244 4.420 4.170 0.010 0.000 0.289 81 I C -0.457 175.970 176.117 0.516 0.000 1.115 81 I CA -0.632 60.866 61.300 0.330 0.000 1.045 81 I CB 2.501 40.587 38.000 0.143 0.000 1.238 81 I HN 0.746 nan 8.210 nan 0.000 0.424 82 D N 5.312 125.883 120.400 0.286 0.000 2.463 82 D HA 0.346 4.992 4.640 0.010 0.000 0.237 82 D C 0.190 176.556 176.300 0.111 0.000 1.013 82 D CA 0.960 55.031 54.000 0.118 0.000 0.910 82 D CB 1.690 42.493 40.800 0.005 0.000 1.080 82 D HN 0.266 nan 8.370 nan 0.000 0.498 83 I N 1.423 122.111 120.570 0.196 0.000 2.569 83 I HA 0.236 4.412 4.170 0.010 0.000 0.290 83 I C -1.432 174.789 176.117 0.173 0.000 1.088 83 I CA -0.904 60.485 61.300 0.147 0.000 1.047 83 I CB 3.119 41.063 38.000 -0.094 0.000 1.237 83 I HN -0.192 nan 8.210 nan 0.000 0.421 84 L N 7.762 129.134 121.223 0.248 0.000 2.333 84 L HA 0.656 5.002 4.340 0.010 0.000 0.280 84 L C -1.238 175.673 176.870 0.069 0.000 1.004 84 L CA -0.081 54.821 54.840 0.104 0.000 0.820 84 L CB 1.346 43.441 42.059 0.061 0.000 1.247 84 L HN 0.414 nan 8.230 nan 0.000 0.416 85 I N 5.140 125.717 120.570 0.013 0.000 2.382 85 I HA 0.345 4.521 4.170 0.010 0.000 0.285 85 I C -0.480 175.649 176.117 0.020 0.000 1.007 85 I CA -0.558 60.757 61.300 0.026 0.000 1.142 85 I CB 1.127 39.139 38.000 0.021 0.000 1.289 85 I HN 0.554 nan 8.210 nan 0.000 0.453 86 N N 5.407 124.124 118.700 0.028 0.000 2.482 86 N HA 0.087 4.832 4.740 0.010 0.000 0.242 86 N C 0.344 175.866 175.510 0.020 0.000 1.100 86 N CA 0.129 53.189 53.050 0.017 0.000 0.946 86 N CB 1.086 39.583 38.487 0.016 0.000 1.227 86 N HN 0.624 nan 8.380 nan 0.000 0.508 87 N N 1.428 120.139 118.700 0.019 0.000 2.419 87 N HA 0.066 4.812 4.740 0.010 0.000 0.216 87 N C 0.008 175.530 175.510 0.019 0.000 1.118 87 N CA -0.191 52.873 53.050 0.023 0.000 0.850 87 N CB 0.278 38.784 38.487 0.032 0.000 1.292 87 N HN 0.414 nan 8.380 nan 0.000 0.467 88 A N 0.607 123.436 122.820 0.016 0.000 2.600 88 A HA 0.414 4.740 4.320 0.010 0.000 0.244 88 A C 0.279 177.873 177.584 0.018 0.000 1.016 88 A CA 0.894 52.941 52.037 0.016 0.000 0.778 88 A CB -0.678 18.329 19.000 0.012 0.000 0.920 88 A HN 0.549 nan 8.150 nan 0.000 0.513 89 A N 1.802 124.638 122.820 0.027 0.000 2.602 89 A HA 0.925 5.251 4.320 0.010 0.000 0.290 89 A C -0.097 177.521 177.584 0.057 0.000 1.114 89 A CA -0.110 51.949 52.037 0.036 0.000 0.683 89 A CB 1.316 20.338 19.000 0.037 0.000 1.281 89 A HN 2.308 nan 8.150 nan 0.000 0.416 90 G N 0.372 109.222 108.800 0.084 0.000 2.741 90 G HA2 0.537 4.503 3.960 0.010 0.000 0.293 90 G HA3 0.537 4.503 3.960 0.010 0.000 0.293 90 G C -1.779 173.249 174.900 0.213 0.000 1.457 90 G CA -0.382 44.799 45.100 0.136 0.000 1.098 90 G HN 0.847 nan 8.290 nan 0.000 0.536 91 N N 0.381 119.249 118.700 0.281 0.000 2.504 91 N HA 0.795 5.541 4.740 0.010 0.000 0.268 91 N C -1.218 174.537 175.510 0.408 0.000 1.184 91 N CA -0.719 52.499 53.050 0.280 0.000 0.875 91 N CB 2.250 40.818 38.487 0.134 0.000 1.630 91 N HN 0.649 nan 8.380 nan 0.000 0.486 92 F N -0.173 119.879 119.950 0.170 0.000 2.770 92 F HA 0.600 5.132 4.527 0.010 0.000 0.313 92 F C -1.537 174.369 175.800 0.176 0.000 1.154 92 F CA -1.100 56.967 58.000 0.112 0.000 0.923 92 F CB 0.683 39.710 39.000 0.044 0.000 1.301 92 F HN 0.214 nan 8.300 nan 0.000 0.449 93 I N 1.905 122.570 120.570 0.158 0.000 2.385 93 I HA 0.592 4.768 4.170 0.010 0.000 0.294 93 I C -0.729 175.481 176.117 0.156 0.000 0.988 93 I CA -0.723 60.612 61.300 0.059 0.000 1.265 93 I CB 1.561 39.589 38.000 0.046 0.000 1.388 93 I HN 0.868 nan 8.210 nan 0.000 0.480 94 C N 7.503 126.868 119.300 0.108 0.000 2.989 94 C HA 0.409 4.875 4.460 0.010 0.000 0.397 94 C C -2.764 172.281 174.990 0.092 0.000 1.022 94 C CA -1.172 57.931 59.018 0.143 0.000 1.232 94 C CB 1.780 29.660 27.740 0.233 0.000 1.638 94 C HN 0.477 nan 8.230 nan 0.000 0.534 95 P HA 0.197 nan 4.420 nan 0.000 0.266 95 P C 0.449 177.780 177.300 0.053 0.000 1.195 95 P CA 0.520 63.645 63.100 0.041 0.000 0.768 95 P CB 0.717 32.434 31.700 0.029 0.000 0.838 96 A N 4.241 127.083 122.820 0.036 0.000 1.948 96 A HA -0.221 4.105 4.320 0.010 0.000 0.220 96 A C 1.774 179.368 177.584 0.016 0.000 1.177 96 A CA 1.716 53.776 52.037 0.039 0.000 0.636 96 A CB -0.900 18.105 19.000 0.008 0.000 0.815 96 A HN 0.673 nan 8.150 nan 0.000 0.449 97 E N -0.233 119.970 120.200 0.006 0.000 2.427 97 E HA -0.133 4.223 4.350 0.010 0.000 0.196 97 E C 0.037 176.642 176.600 0.009 0.000 1.028 97 E CA 1.156 57.553 56.400 -0.005 0.000 0.864 97 E CB -0.335 29.360 29.700 -0.009 0.000 0.813 97 E HN 0.552 nan 8.360 nan 0.000 0.514 98 D N 0.556 120.974 120.400 0.029 0.000 2.379 98 D HA 0.092 4.738 4.640 0.010 0.000 0.208 98 D C 0.250 176.586 176.300 0.060 0.000 1.065 98 D CA -0.285 53.739 54.000 0.039 0.000 0.848 98 D CB 0.225 41.052 40.800 0.044 0.000 0.949 98 D HN 0.125 nan 8.370 nan 0.000 0.509 99 L N 2.189 123.460 121.223 0.080 0.000 2.462 99 L HA 0.088 4.434 4.340 0.010 0.000 0.272 99 L C 0.604 177.530 176.870 0.093 0.000 1.166 99 L CA -0.266 54.646 54.840 0.120 0.000 0.880 99 L CB 0.551 42.712 42.059 0.171 0.000 1.142 99 L HN -0.113 nan 8.230 nan 0.000 0.473 100 S N 3.457 119.215 115.700 0.096 0.000 2.585 100 S HA 0.185 4.661 4.470 0.010 0.000 0.273 100 S C 1.277 175.943 174.600 0.110 0.000 1.339 100 S CA -0.415 57.828 58.200 0.072 0.000 1.028 100 S CB 1.200 64.429 63.200 0.049 0.000 0.906 100 S HN 0.501 nan 8.310 nan 0.000 0.528 101 V N 2.239 122.202 119.914 0.081 0.000 2.343 101 V HA -0.176 3.950 4.120 0.010 0.000 0.247 101 V C 2.376 178.570 176.094 0.166 0.000 1.051 101 V CA 2.149 64.517 62.300 0.113 0.000 1.036 101 V CB -1.162 30.697 31.823 0.060 0.000 0.654 101 V HN 0.827 nan 8.190 nan 0.000 0.451 102 N N 0.743 119.507 118.700 0.107 0.000 2.166 102 N HA -0.108 4.638 4.740 0.010 0.000 0.186 102 N C 1.855 177.424 175.510 0.099 0.000 1.019 102 N CA 1.530 54.634 53.050 0.090 0.000 0.856 102 N CB -0.706 37.807 38.487 0.044 0.000 0.993 102 N HN 0.516 nan 8.380 nan 0.000 0.426 103 G N 0.468 109.334 108.800 0.110 0.000 2.421 103 G HA2 -0.246 3.720 3.960 0.010 0.000 0.216 103 G HA3 -0.246 3.720 3.960 0.010 0.000 0.216 103 G C 1.314 176.330 174.900 0.194 0.000 1.171 103 G CA 0.465 45.638 45.100 0.122 0.000 0.775 103 G HN 0.412 nan 8.290 nan 0.000 0.543 104 W N 1.969 123.299 121.300 0.051 0.000 2.333 104 W HA -0.160 4.506 4.660 0.011 0.000 0.316 104 W C 2.000 178.558 176.519 0.065 0.000 1.215 104 W CA 1.595 58.977 57.345 0.062 0.000 1.278 104 W CB -0.400 29.092 29.460 0.054 0.000 1.154 104 W HN 0.171 nan 8.180 nan 0.000 0.486 105 N N 0.771 119.598 118.700 0.212 0.000 2.104 105 N HA -0.209 4.537 4.740 0.010 0.000 0.190 105 N C 2.057 177.556 175.510 -0.018 0.000 1.024 105 N CA 2.609 55.709 53.050 0.084 0.000 0.853 105 N CB -1.070 37.508 38.487 0.152 0.000 1.008 105 N HN 0.289 nan 8.380 nan 0.000 0.424 106 S N 0.094 115.802 115.700 0.014 0.000 2.368 106 S HA -0.073 4.403 4.470 0.010 0.000 0.225 106 S C 2.146 176.734 174.600 -0.020 0.000 1.030 106 S CA 1.204 59.407 58.200 0.005 0.000 0.999 106 S CB -0.731 62.478 63.200 0.015 0.000 0.844 106 S HN 0.059 nan 8.310 nan 0.000 0.459 107 V N 2.101 121.990 119.914 -0.042 0.000 2.323 107 V HA -0.064 4.062 4.120 0.010 0.000 0.244 107 V C 2.574 178.573 176.094 -0.159 0.000 1.041 107 V CA 1.270 63.539 62.300 -0.051 0.000 1.025 107 V CB -0.698 31.122 31.823 -0.004 0.000 0.656 107 V HN 0.431 nan 8.190 nan 0.000 0.451 108 I N 0.883 121.266 120.570 -0.312 0.000 2.226 108 I HA -0.185 3.991 4.170 0.010 0.000 0.245 108 I C 2.299 178.315 176.117 -0.169 0.000 1.100 108 I CA 1.488 62.599 61.300 -0.314 0.000 1.374 108 I CB -1.580 36.162 38.000 -0.429 0.000 1.057 108 I HN 0.376 nan 8.210 nan 0.000 0.413 109 N N 0.997 119.629 118.700 -0.112 0.000 2.106 109 N HA -0.088 4.658 4.740 0.010 0.000 0.188 109 N C 2.014 177.488 175.510 -0.060 0.000 1.029 109 N CA 1.247 54.262 53.050 -0.058 0.000 0.848 109 N CB -0.188 38.301 38.487 0.004 0.000 1.007 109 N HN 0.351 nan 8.380 nan 0.000 0.423 110 I N 0.062 120.607 120.570 -0.041 0.000 2.233 110 I HA -0.159 4.017 4.170 0.010 0.000 0.243 110 I C 2.015 178.106 176.117 -0.043 0.000 1.093 110 I CA 0.710 61.996 61.300 -0.023 0.000 1.380 110 I CB -0.119 37.882 38.000 0.002 0.000 1.067 110 I HN -0.095 nan 8.210 nan 0.000 0.413 111 V N 0.386 120.267 119.914 -0.055 0.000 2.302 111 V HA -0.189 3.936 4.120 0.010 0.000 0.243 111 V C 2.148 178.196 176.094 -0.076 0.000 1.036 111 V CA 1.397 63.665 62.300 -0.053 0.000 1.020 111 V CB -0.363 31.433 31.823 -0.046 0.000 0.657 111 V HN 0.301 nan 8.190 nan 0.000 0.453 112 L N 0.386 121.544 121.223 -0.109 0.000 2.071 112 L HA 0.077 4.423 4.340 0.010 0.000 0.201 112 L C 2.160 178.936 176.870 -0.157 0.000 1.076 112 L CA 1.792 56.565 54.840 -0.113 0.000 0.755 112 L CB -0.968 41.016 42.059 -0.125 0.000 0.915 112 L HN 0.223 nan 8.230 nan 0.000 0.445 113 N N 0.281 118.838 118.700 -0.238 0.000 2.142 113 N HA -0.102 4.644 4.740 0.010 0.000 0.186 113 N C 1.772 176.835 175.510 -0.745 0.000 1.023 113 N CA 1.462 54.209 53.050 -0.505 0.000 0.852 113 N CB -0.886 37.324 38.487 -0.462 0.000 0.998 113 N HN 0.523 nan 8.380 nan 0.000 0.424 114 G N 0.021 108.600 108.800 -0.368 0.000 2.422 114 G HA2 -0.216 3.750 3.960 0.010 0.000 0.218 114 G HA3 -0.216 3.750 3.960 0.010 0.000 0.218 114 G C 1.591 176.433 174.900 -0.097 0.000 1.146 114 G CA 1.347 46.348 45.100 -0.164 0.000 0.769 114 G HN 0.273 nan 8.290 nan 0.000 0.547 115 T N 0.462 114.964 114.554 -0.086 0.000 2.821 115 T HA -0.081 4.275 4.350 0.010 0.000 0.267 115 T C 1.886 176.585 174.700 -0.001 0.000 1.046 115 T CA 1.015 63.098 62.100 -0.028 0.000 1.139 115 T CB -0.229 68.631 68.868 -0.013 0.000 0.871 115 T HN 0.275 nan 8.240 nan 0.000 0.454 116 F N 1.060 120.911 119.950 -0.165 0.000 2.146 116 F HA -0.071 4.462 4.527 0.010 0.000 0.298 116 F C 1.857 177.683 175.800 0.043 0.000 1.096 116 F CA 0.917 58.859 58.000 -0.096 0.000 1.275 116 F CB -0.412 38.506 39.000 -0.137 0.000 1.008 116 F HN 0.123 nan 8.300 nan 0.000 0.480 117 Y N -0.319 119.951 120.300 -0.051 0.000 2.181 117 Y HA -0.213 4.343 4.550 0.010 0.000 0.288 117 Y C 2.894 178.679 175.900 -0.191 0.000 1.146 117 Y CA 0.834 58.845 58.100 -0.149 0.000 1.164 117 Y CB -1.762 36.688 38.460 -0.016 0.000 0.982 117 Y HN 0.148 nan 8.280 nan 0.000 0.515 118 C N -0.881 118.431 119.300 0.019 0.000 2.446 118 C HA -0.129 4.337 4.460 0.010 0.000 0.277 118 C C 2.922 177.843 174.990 -0.115 0.000 1.275 118 C CA 1.450 60.436 59.018 -0.053 0.000 1.727 118 C CB -1.162 26.555 27.740 -0.038 0.000 2.010 118 C HN 0.522 nan 8.230 nan 0.000 0.486 119 S N -0.083 115.556 115.700 -0.103 0.000 2.368 119 S HA -0.228 4.248 4.470 0.010 0.000 0.224 119 S C 1.902 176.498 174.600 -0.008 0.000 1.029 119 S CA 1.252 59.424 58.200 -0.047 0.000 0.988 119 S CB -0.447 62.754 63.200 0.001 0.000 0.838 119 S HN 0.715 nan 8.310 nan 0.000 0.462 120 Q N 0.726 120.406 119.800 -0.198 0.000 2.079 120 Q HA -0.053 4.293 4.340 0.010 0.000 0.200 120 Q C 2.240 178.170 176.000 -0.118 0.000 0.974 120 Q CA 1.252 56.989 55.803 -0.110 0.000 0.840 120 Q CB -0.274 28.164 28.738 -0.499 0.000 0.898 120 Q HN 0.554 nan 8.270 nan 0.000 0.430 121 A N 0.830 123.549 122.820 -0.168 0.000 1.898 121 A HA -0.132 4.194 4.320 0.010 0.000 0.216 121 A C 1.924 179.365 177.584 -0.239 0.000 1.181 121 A CA 0.989 52.926 52.037 -0.166 0.000 0.620 121 A CB -0.422 18.493 19.000 -0.142 0.000 0.819 121 A HN 0.409 nan 8.150 nan 0.000 0.442 122 I N 0.045 120.414 120.570 -0.335 0.000 2.315 122 I HA -0.151 4.025 4.170 0.010 0.000 0.248 122 I C 2.661 178.314 176.117 -0.773 0.000 1.117 122 I CA 1.438 62.369 61.300 -0.615 0.000 1.404 122 I CB -1.904 35.641 38.000 -0.758 0.000 1.071 122 I HN 0.351 nan 8.210 nan 0.000 0.419 123 G N 1.012 109.511 108.800 -0.500 0.000 2.418 123 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 123 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 123 G C 1.808 176.390 174.900 -0.530 0.000 1.158 123 G CA 0.447 45.234 45.100 -0.523 0.000 0.771 123 G HN 0.340 nan 8.290 nan 0.000 0.545 124 K N -0.762 119.409 120.400 -0.382 0.000 2.097 124 K HA -0.098 4.228 4.320 0.010 0.000 0.206 124 K C 2.157 178.631 176.600 -0.210 0.000 1.049 124 K CA 1.157 57.268 56.287 -0.293 0.000 0.933 124 K CB -0.325 32.072 32.500 -0.171 0.000 0.717 124 K HN 0.453 nan 8.250 nan 0.000 0.442 125 Y N 0.362 120.477 120.300 -0.309 0.000 2.145 125 Y HA -0.277 4.279 4.550 0.009 0.000 0.286 125 Y C 1.866 177.692 175.900 -0.123 0.000 1.145 125 Y CA 1.494 59.454 58.100 -0.234 0.000 1.148 125 Y CB -0.099 38.182 38.460 -0.298 0.000 0.981 125 Y HN 0.108 nan 8.280 nan 0.000 0.507 126 W N 0.502 121.723 121.300 -0.131 0.000 2.363 126 W HA -0.177 4.490 4.660 0.011 0.000 0.296 126 W C 2.327 178.636 176.519 -0.350 0.000 1.212 126 W CA 1.148 58.356 57.345 -0.228 0.000 1.260 126 W CB -1.162 28.202 29.460 -0.161 0.000 1.131 126 W HN 0.211 nan 8.180 nan 0.000 0.530 127 I N 0.143 120.557 120.570 -0.260 0.000 2.179 127 I HA -0.304 3.872 4.170 0.010 0.000 0.242 127 I C 2.434 178.399 176.117 -0.254 0.000 1.088 127 I CA 1.896 62.928 61.300 -0.447 0.000 1.357 127 I CB -0.628 36.918 38.000 -0.755 0.000 1.051 127 I HN -0.020 nan 8.210 nan 0.000 0.409 128 E N 1.398 121.455 120.200 -0.237 0.000 2.106 128 E HA -0.202 4.153 4.350 0.010 0.000 0.192 128 E C 1.793 178.277 176.600 -0.193 0.000 0.984 128 E CA 1.090 57.374 56.400 -0.192 0.000 0.806 128 E CB 0.172 29.755 29.700 -0.195 0.000 0.750 128 E HN 0.387 nan 8.360 nan 0.000 0.458 129 K N -0.699 119.548 120.400 -0.255 0.000 2.404 129 K HA 0.097 4.423 4.320 0.010 0.000 0.194 129 K C 0.701 177.228 176.600 -0.122 0.000 1.023 129 K CA 0.518 56.674 56.287 -0.218 0.000 1.094 129 K CB 0.798 33.090 32.500 -0.346 0.000 0.841 129 K HN 0.283 nan 8.250 nan 0.000 0.523 130 G N 2.564 111.304 108.800 -0.100 0.000 2.246 130 G HA2 -0.258 3.708 3.960 0.010 0.000 0.273 130 G HA3 -0.258 3.708 3.960 0.010 0.000 0.273 130 G C -0.015 174.845 174.900 -0.068 0.000 1.055 130 G CA -0.024 45.039 45.100 -0.061 0.000 0.851 130 G HN 0.267 nan 8.290 nan 0.000 0.500 131 I N -0.316 120.207 120.570 -0.078 0.000 2.353 131 I HA 0.293 4.469 4.170 0.010 0.000 0.293 131 I C 0.320 176.261 176.117 -0.294 0.000 0.992 131 I CA -0.858 60.346 61.300 -0.159 0.000 1.268 131 I CB 1.401 39.335 38.000 -0.109 0.000 1.387 131 I HN -0.157 nan 8.210 nan 0.000 0.478 132 K N 5.375 125.600 120.400 -0.292 0.000 2.187 132 K HA 0.267 4.593 4.320 0.010 0.000 0.242 132 K C 0.347 176.630 176.600 -0.529 0.000 1.179 132 K CA -0.145 55.966 56.287 -0.293 0.000 1.097 132 K CB 0.231 32.635 32.500 -0.161 0.000 1.634 132 K HN 0.703 nan 8.250 nan 0.000 0.335 133 G N 1.133 109.316 108.800 -1.027 0.000 2.651 133 G HA2 0.111 4.077 3.960 0.010 0.000 0.260 133 G HA3 0.111 4.077 3.960 0.010 0.000 0.260 133 G C -0.378 174.032 174.900 -0.817 0.000 1.216 133 G CA -0.563 43.547 45.100 -1.650 0.000 0.913 133 G HN 0.466 nan 8.290 nan 0.000 0.535 134 N N -0.528 117.837 118.700 -0.560 0.000 2.352 134 N HA 0.383 5.129 4.740 0.010 0.000 0.291 134 N C -1.076 174.521 175.510 0.145 0.000 1.040 134 N CA -0.305 52.677 53.050 -0.113 0.000 0.864 134 N CB 2.342 40.780 38.487 -0.081 0.000 1.440 134 N HN 0.266 nan 8.380 nan 0.000 0.483 135 I N 2.923 123.617 120.570 0.207 0.000 2.433 135 I HA 0.489 4.665 4.170 0.010 0.000 0.292 135 I C -0.254 175.941 176.117 0.130 0.000 1.001 135 I CA -0.653 60.789 61.300 0.236 0.000 1.119 135 I CB 1.862 40.030 38.000 0.280 0.000 1.289 135 I HN 0.265 nan 8.210 nan 0.000 0.438 136 I N 5.986 126.620 120.570 0.106 0.000 2.418 136 I HA 0.352 4.528 4.170 0.010 0.000 0.287 136 I C -0.425 175.733 176.117 0.068 0.000 1.008 136 I CA -0.574 60.775 61.300 0.082 0.000 1.104 136 I CB 1.424 39.479 38.000 0.091 0.000 1.264 136 I HN 0.550 nan 8.210 nan 0.000 0.438 140 A N -0.386 122.231 122.820 -0.338 0.000 2.539 140 A HA 0.814 5.140 4.320 0.010 0.000 0.296 140 A C 0.647 177.754 177.584 -0.795 0.000 1.073 140 A CA 0.175 51.826 52.037 -0.643 0.000 0.700 140 A CB 1.452 19.709 19.000 -1.239 0.000 1.296 140 A HN 2.321 nan 8.150 nan 0.000 0.405 141 T N -1.601 112.462 114.554 -0.818 0.000 2.962 141 T HA -0.163 4.193 4.350 0.010 0.000 0.270 141 T C 1.245 175.149 174.700 -1.327 0.000 1.088 141 T CA 2.130 63.493 62.100 -1.228 0.000 1.127 141 T CB -0.745 67.708 68.868 -0.692 0.000 0.883 141 T HN 1.034 nan 8.240 nan 0.000 0.493 142 Y N 0.799 120.714 120.300 -0.642 0.000 2.578 142 Y HA 0.681 5.238 4.550 0.011 0.000 0.297 142 Y C 2.338 177.989 175.900 -0.415 0.000 1.176 142 Y CA -0.898 56.907 58.100 -0.492 0.000 1.315 142 Y CB -1.110 37.175 38.460 -0.291 0.000 1.031 142 Y HN 0.251 nan 8.280 nan 0.000 0.524 143 A N 0.993 123.574 122.820 -0.398 0.000 2.070 143 A HA -0.111 4.214 4.320 0.010 0.000 0.220 143 A C 1.221 178.844 177.584 0.064 0.000 1.159 143 A CA 1.339 53.324 52.037 -0.086 0.000 0.656 143 A CB -1.320 17.659 19.000 -0.036 0.000 0.800 143 A HN 0.876 nan 8.150 nan 0.000 0.453 144 W N -1.825 119.464 121.300 -0.017 0.000 2.771 144 W HA 0.612 5.277 4.660 0.009 0.000 0.412 144 W C -0.353 176.175 176.519 0.015 0.000 0.965 144 W CA -0.287 57.052 57.345 -0.010 0.000 2.045 144 W CB 0.253 29.690 29.460 -0.038 0.000 1.176 144 W HN 0.066 nan 8.180 nan 0.000 0.634 145 D N 0.184 120.554 120.400 -0.051 0.000 3.455 145 D HA 0.540 5.186 4.640 0.010 0.000 0.320 145 D C -0.651 175.641 176.300 -0.013 0.000 1.401 145 D CA -0.699 53.288 54.000 -0.021 0.000 0.982 145 D CB 1.210 41.934 40.800 -0.128 0.000 1.397 145 D HN -0.114 nan 8.370 nan 0.000 0.607 146 A N -0.832 121.977 122.820 -0.018 0.000 2.303 146 A HA 0.636 4.962 4.320 0.010 0.000 0.317 146 A C 0.208 177.748 177.584 -0.072 0.000 1.149 146 A CA 0.147 52.166 52.037 -0.031 0.000 0.822 146 A CB 1.094 20.083 19.000 -0.018 0.000 1.131 146 A HN 0.396 nan 8.150 nan 0.000 0.493 147 G N 2.642 111.350 108.800 -0.153 0.000 4.782 147 G HA2 0.530 4.496 3.960 0.010 0.000 0.327 147 G HA3 0.530 4.496 3.960 0.010 0.000 0.327 147 G C -2.737 171.974 174.900 -0.315 0.000 1.466 147 G CA -1.135 43.750 45.100 -0.358 0.000 1.017 147 G HN 0.526 nan 8.290 nan 0.000 0.543 148 P HA 0.173 nan 4.420 nan 0.000 0.264 148 P C 1.136 178.337 177.300 -0.165 0.000 1.193 148 P CA 1.297 64.314 63.100 -0.137 0.000 0.763 148 P CB 1.375 33.028 31.700 -0.079 0.000 0.810 149 G N 2.574 111.291 108.800 -0.138 0.000 2.253 149 G HA2 -0.253 3.713 3.960 0.010 0.000 0.251 149 G HA3 -0.253 3.713 3.960 0.010 0.000 0.251 149 G C 0.215 174.991 174.900 -0.207 0.000 0.998 149 G CA 0.207 45.236 45.100 -0.119 0.000 0.621 149 G HN 0.749 nan 8.290 nan 0.000 0.524 150 V N -1.406 118.262 119.914 -0.410 0.000 2.771 150 V HA 0.653 4.779 4.120 0.010 0.000 0.355 150 V C 1.548 177.099 176.094 -0.906 0.000 1.289 150 V CA 0.252 62.070 62.300 -0.803 0.000 1.231 150 V CB 0.013 31.355 31.823 -0.801 0.000 1.396 150 V HN 0.377 nan 8.190 nan 0.000 0.628 151 I N 1.833 122.106 120.570 -0.495 0.000 2.264 151 I HA -0.218 3.958 4.170 0.010 0.000 0.248 151 I C 2.851 178.909 176.117 -0.098 0.000 1.111 151 I CA 2.446 63.643 61.300 -0.172 0.000 1.382 151 I CB 0.047 38.090 38.000 0.071 0.000 1.060 151 I HN 0.745 nan 8.210 nan 0.000 0.418 152 H N -0.607 118.466 119.070 0.006 0.000 2.319 152 H HA -0.116 4.446 4.556 0.010 0.000 0.299 152 H C 2.225 177.370 175.328 -0.305 0.000 1.092 152 H CA 1.713 57.601 56.048 -0.267 0.000 1.302 152 H CB -1.112 28.508 29.762 -0.237 0.000 1.373 152 H HN 0.278 nan 8.280 nan 0.000 0.497 153 S N 1.012 116.409 115.700 -0.505 0.000 2.387 153 S HA 0.075 4.551 4.470 0.010 0.000 0.226 153 S C 2.540 177.116 174.600 -0.040 0.000 1.026 153 S CA 0.774 58.856 58.200 -0.196 0.000 0.972 153 S CB -0.296 62.822 63.200 -0.137 0.000 0.814 153 S HN 0.674 nan 8.310 nan 0.000 0.477 154 A N 1.747 124.475 122.820 -0.153 0.000 1.902 154 A HA 0.087 4.413 4.320 0.010 0.000 0.217 154 A C 2.347 179.947 177.584 0.027 0.000 1.181 154 A CA 1.721 53.780 52.037 0.038 0.000 0.623 154 A CB -1.091 17.843 19.000 -0.111 0.000 0.818 154 A HN 0.505 nan 8.150 nan 0.000 0.443 155 A N -0.181 122.625 122.820 -0.023 0.000 1.873 155 A HA 0.185 4.511 4.320 0.010 0.000 0.215 155 A C 2.534 180.088 177.584 -0.051 0.000 1.186 155 A CA 2.132 54.173 52.037 0.006 0.000 0.616 155 A CB -1.096 17.953 19.000 0.081 0.000 0.823 155 A HN 1.059 nan 8.150 nan 0.000 0.442 156 A N -0.496 122.247 122.820 -0.130 0.000 1.902 156 A HA -0.138 4.188 4.320 0.010 0.000 0.217 156 A C 2.077 179.628 177.584 -0.055 0.000 1.181 156 A CA 1.827 53.791 52.037 -0.122 0.000 0.623 156 A CB -0.334 18.571 19.000 -0.158 0.000 0.818 156 A HN 0.327 nan 8.150 nan 0.000 0.443 157 K N -0.126 120.262 120.400 -0.021 0.000 2.155 157 K HA 0.076 4.402 4.320 0.010 0.000 0.203 157 K C 2.204 178.809 176.600 0.008 0.000 1.052 157 K CA 1.147 57.427 56.287 -0.011 0.000 0.948 157 K CB -0.745 31.738 32.500 -0.028 0.000 0.728 157 K HN 0.449 nan 8.250 nan 0.000 0.448 158 A N 1.059 123.895 122.820 0.026 0.000 1.902 158 A HA -0.078 4.248 4.320 0.010 0.000 0.217 158 A C 2.467 180.066 177.584 0.026 0.000 1.181 158 A CA 2.056 54.122 52.037 0.049 0.000 0.623 158 A CB -1.092 17.944 19.000 0.060 0.000 0.818 158 A HN 0.356 nan 8.150 nan 0.000 0.443 159 G N -0.604 108.197 108.800 0.002 0.000 2.418 159 G HA2 -0.127 3.839 3.960 0.010 0.000 0.217 159 G HA3 -0.127 3.839 3.960 0.010 0.000 0.217 159 G C 1.504 176.392 174.900 -0.019 0.000 1.158 159 G CA 1.232 46.321 45.100 -0.018 0.000 0.771 159 G HN 0.320 nan 8.290 nan 0.000 0.545 160 V N 0.522 120.427 119.914 -0.015 0.000 2.407 160 V HA -0.123 4.003 4.120 0.010 0.000 0.248 160 V C 2.688 178.784 176.094 0.002 0.000 1.055 160 V CA 1.582 63.877 62.300 -0.007 0.000 1.049 160 V CB -0.344 31.474 31.823 -0.008 0.000 0.662 160 V HN 0.346 nan 8.190 nan 0.000 0.455 161 L N 0.353 121.585 121.223 0.015 0.000 2.046 161 L HA 0.114 4.460 4.340 0.010 0.000 0.208 161 L C 1.666 178.536 176.870 0.000 0.000 1.077 161 L CA 1.673 56.527 54.840 0.023 0.000 0.747 161 L CB -0.861 41.238 42.059 0.068 0.000 0.896 161 L HN 0.273 nan 8.230 nan 0.000 0.432 165 K N 1.312 121.684 120.400 -0.046 0.000 2.103 165 K HA 0.037 4.363 4.320 0.010 0.000 0.204 165 K C 2.135 178.697 176.600 -0.064 0.000 1.052 165 K CA 1.745 58.001 56.287 -0.053 0.000 0.945 165 K CB -0.177 32.292 32.500 -0.052 0.000 0.722 165 K HN 0.246 nan 8.250 nan 0.000 0.443 166 T N 2.060 116.568 114.554 -0.077 0.000 2.708 166 T HA -0.085 4.270 4.350 0.010 0.000 0.266 166 T C 1.870 176.479 174.700 -0.151 0.000 1.037 166 T CA 1.052 63.093 62.100 -0.097 0.000 1.146 166 T CB -0.205 68.605 68.868 -0.097 0.000 0.865 166 T HN 0.089 nan 8.240 nan 0.000 0.435 167 L N 0.853 121.947 121.223 -0.215 0.000 2.083 167 L HA -0.079 4.267 4.340 0.010 0.000 0.209 167 L C 3.066 179.869 176.870 -0.112 0.000 1.083 167 L CA 1.083 55.708 54.840 -0.359 0.000 0.752 167 L CB -0.734 41.047 42.059 -0.463 0.000 0.899 167 L HN 0.247 nan 8.230 nan 0.000 0.433 168 A N -0.295 122.499 122.820 -0.043 0.000 1.940 168 A HA -0.157 4.169 4.320 0.010 0.000 0.219 168 A C 2.324 179.916 177.584 0.014 0.000 1.176 168 A CA 1.961 54.004 52.037 0.011 0.000 0.631 168 A CB -0.704 18.285 19.000 -0.018 0.000 0.814 168 A HN 0.217 nan 8.150 nan 0.000 0.446 169 V N -0.397 119.507 119.914 -0.018 0.000 2.273 169 V HA -0.196 3.930 4.120 0.010 0.000 0.242 169 V C 2.414 178.523 176.094 0.025 0.000 1.035 169 V CA 2.027 64.322 62.300 -0.009 0.000 1.013 169 V CB -0.825 30.982 31.823 -0.027 0.000 0.652 169 V HN 0.611 nan 8.190 nan 0.000 0.452 170 E N -0.759 119.449 120.200 0.014 0.000 2.017 170 E HA -0.238 4.118 4.350 0.010 0.000 0.193 170 E C 2.096 178.869 176.600 0.288 0.000 0.997 170 E CA 1.878 58.330 56.400 0.087 0.000 0.804 170 E CB -0.186 29.517 29.700 0.005 0.000 0.757 170 E HN 0.641 nan 8.360 nan 0.000 0.448 171 W N 0.061 121.430 121.300 0.115 0.000 2.576 171 W HA 0.156 4.821 4.660 0.009 0.000 0.270 171 W C 2.239 178.835 176.519 0.129 0.000 1.255 171 W CA 0.636 58.113 57.345 0.220 0.000 1.314 171 W CB -1.063 28.581 29.460 0.306 0.000 1.101 171 W HN 0.139 nan 8.180 nan 0.000 0.595 172 G N 0.608 109.573 108.800 0.276 0.000 2.418 172 G HA2 -0.268 3.697 3.960 0.010 0.000 0.217 172 G HA3 -0.268 3.697 3.960 0.010 0.000 0.217 172 G C 1.713 176.662 174.900 0.082 0.000 1.158 172 G CA 1.161 46.346 45.100 0.140 0.000 0.771 172 G HN 0.246 nan 8.290 nan 0.000 0.545 173 R N 0.270 120.805 120.500 0.057 0.000 2.062 173 R HA 0.088 4.433 4.340 0.010 0.000 0.229 173 R C 2.436 178.694 176.300 -0.070 0.000 1.128 173 R CA 1.596 57.696 56.100 -0.000 0.000 0.960 173 R CB -0.261 30.036 30.300 -0.005 0.000 0.855 173 R HN 0.308 nan 8.270 nan 0.000 0.432 174 K N -1.239 119.062 120.400 -0.165 0.000 2.186 174 K HA -0.072 4.254 4.320 0.010 0.000 0.202 174 K C 0.524 176.741 176.600 -0.638 0.000 1.052 174 K CA 1.011 56.993 56.287 -0.508 0.000 0.965 174 K CB 0.316 32.330 32.500 -0.809 0.000 0.746 174 K HN 0.236 nan 8.250 nan 0.000 0.457 175 Y N -1.622 118.705 120.300 0.045 0.000 2.563 175 Y HA 0.303 4.858 4.550 0.009 0.000 0.250 175 Y C 0.918 176.812 175.900 -0.010 0.000 1.126 175 Y CA -0.151 57.943 58.100 -0.012 0.000 1.231 175 Y CB 1.223 39.633 38.460 -0.084 0.000 1.288 175 Y HN 0.154 nan 8.280 nan 0.000 0.537 176 G N 1.426 110.302 108.800 0.126 0.000 2.160 176 G HA2 -0.313 3.653 3.960 0.010 0.000 0.251 176 G HA3 -0.313 3.653 3.960 0.010 0.000 0.251 176 G C 0.028 174.959 174.900 0.052 0.000 1.008 176 G CA 0.187 45.327 45.100 0.066 0.000 0.724 176 G HN 0.336 nan 8.290 nan 0.000 0.514 177 I N 0.882 121.533 120.570 0.134 0.000 2.416 177 I HA 0.273 4.449 4.170 0.010 0.000 0.288 177 I C 1.117 177.314 176.117 0.134 0.000 1.051 177 I CA -0.404 60.965 61.300 0.115 0.000 1.375 177 I CB 0.634 38.822 38.000 0.313 0.000 1.407 177 I HN 0.042 nan 8.210 nan 0.000 0.516 178 R N 5.411 125.937 120.500 0.044 0.000 2.349 178 R HA 0.626 4.972 4.340 0.010 0.000 0.299 178 R C -1.139 175.212 176.300 0.085 0.000 1.027 178 R CA -0.655 55.471 56.100 0.043 0.000 0.958 178 R CB 1.699 31.991 30.300 -0.014 0.000 1.047 178 R HN 0.355 nan 8.270 nan 0.000 0.468 179 V N 3.713 123.674 119.914 0.077 0.000 2.525 179 V HA 0.405 4.530 4.120 0.010 0.000 0.299 179 V C -0.412 175.702 176.094 0.033 0.000 1.034 179 V CA -0.926 61.423 62.300 0.082 0.000 0.863 179 V CB 1.679 33.556 31.823 0.091 0.000 0.999 179 V HN 0.811 nan 8.190 nan 0.000 0.423 180 N N 1.865 120.587 118.700 0.036 0.000 2.774 180 N HA 0.876 5.622 4.740 0.010 0.000 0.264 180 N C -0.775 174.752 175.510 0.029 0.000 1.415 180 N CA -0.442 52.619 53.050 0.019 0.000 0.815 180 N CB 2.777 41.273 38.487 0.016 0.000 1.514 180 N HN 0.784 nan 8.380 nan 0.000 0.523 181 A N 0.309 123.141 122.820 0.021 0.000 2.479 181 A HA 0.831 5.157 4.320 0.010 0.000 0.296 181 A C -1.072 176.534 177.584 0.036 0.000 1.121 181 A CA -0.534 51.521 52.037 0.030 0.000 0.743 181 A CB 1.188 20.203 19.000 0.025 0.000 1.323 181 A HN 0.549 nan 8.150 nan 0.000 0.415 182 I N 0.556 121.152 120.570 0.043 0.000 2.498 182 I HA 0.575 4.751 4.170 0.010 0.000 0.290 182 I C 0.094 176.234 176.117 0.037 0.000 1.032 182 I CA -0.581 60.747 61.300 0.047 0.000 1.073 182 I CB 2.206 40.239 38.000 0.056 0.000 1.251 182 I HN 0.712 nan 8.210 nan 0.000 0.426 183 A N 7.879 130.727 122.820 0.046 0.000 2.328 183 A HA 0.789 5.115 4.320 0.010 0.000 0.318 183 A C -2.725 174.857 177.584 -0.003 0.000 1.347 183 A CA -1.408 50.643 52.037 0.023 0.000 0.842 183 A CB 0.246 19.325 19.000 0.133 0.000 1.148 183 A HN 0.327 nan 8.150 nan 0.000 0.499 184 P HA 0.508 nan 4.420 nan 0.000 0.287 184 P C 0.668 177.945 177.300 -0.037 0.000 1.270 184 P CA -0.095 62.995 63.100 -0.016 0.000 0.844 184 P CB 1.586 33.282 31.700 -0.007 0.000 1.068 185 G N 1.442 110.238 108.800 -0.007 0.000 2.582 185 G HA2 0.412 4.377 3.960 0.010 0.000 0.232 185 G HA3 0.412 4.377 3.960 0.010 0.000 0.232 185 G C -2.276 172.624 174.900 -0.000 0.000 1.458 185 G CA -1.078 44.019 45.100 -0.004 0.000 1.062 185 G HN 0.410 nan 8.290 nan 0.000 0.566 186 P HA 0.329 nan 4.420 nan 0.000 0.276 186 P C -0.852 176.457 177.300 0.016 0.000 1.253 186 P CA -0.001 63.108 63.100 0.016 0.000 0.766 186 P CB 1.212 32.924 31.700 0.020 0.000 0.845 187 I N 2.703 123.283 120.570 0.016 0.000 2.474 187 I HA 0.256 4.431 4.170 0.010 0.000 0.294 187 I C 1.138 177.265 176.117 0.018 0.000 1.005 187 I CA -1.222 60.087 61.300 0.016 0.000 1.113 187 I CB 1.566 39.576 38.000 0.017 0.000 1.289 187 I HN 0.486 nan 8.210 nan 0.000 0.436 188 E N 6.061 126.271 120.200 0.016 0.000 2.408 188 E HA 0.277 4.633 4.350 0.010 0.000 0.259 188 E C -0.556 176.054 176.600 0.016 0.000 1.110 188 E CA -0.561 55.848 56.400 0.015 0.000 0.929 188 E CB 0.494 30.202 29.700 0.012 0.000 0.971 188 E HN 0.479 nan 8.360 nan 0.000 0.438 189 R N 0.050 120.560 120.500 0.016 0.000 3.201 189 R HA -0.102 4.244 4.340 0.010 0.000 0.254 189 R C -1.129 175.183 176.300 0.020 0.000 0.978 189 R CA 0.902 57.012 56.100 0.016 0.000 0.661 189 R CB -2.094 28.214 30.300 0.014 0.000 1.170 189 R HN 0.712 nan 8.270 nan 0.000 0.430 190 T N -1.309 113.258 114.554 0.022 0.000 2.923 190 T HA 0.546 4.902 4.350 0.010 0.000 0.311 190 T C 0.655 175.373 174.700 0.030 0.000 1.183 190 T CA -0.178 61.938 62.100 0.026 0.000 1.020 190 T CB 2.037 70.922 68.868 0.028 0.000 1.165 190 T HN 0.354 nan 8.240 nan 0.000 0.482 191 G N 0.122 108.942 108.800 0.033 0.000 2.516 191 G HA2 0.706 4.672 3.960 0.010 0.000 0.276 191 G HA3 0.706 4.672 3.960 0.010 0.000 0.276 191 G C 0.429 175.358 174.900 0.048 0.000 1.390 191 G CA 0.250 45.373 45.100 0.037 0.000 1.050 191 G HN 1.164 nan 8.290 nan 0.000 0.519 192 G N -2.319 106.515 108.800 0.057 0.000 2.564 192 G HA2 0.637 4.603 3.960 0.010 0.000 0.139 192 G HA3 0.637 4.603 3.960 0.010 0.000 0.139 192 G C -0.749 174.203 174.900 0.087 0.000 1.147 192 G CA 0.655 45.801 45.100 0.078 0.000 1.031 192 G HN 2.060 nan 8.290 nan 0.000 0.482 204 K N 0.413 120.825 120.400 0.019 0.000 2.588 204 K HA -0.124 4.202 4.320 0.010 0.000 0.196 204 K C 1.724 178.339 176.600 0.025 0.000 1.044 204 K CA 1.203 57.503 56.287 0.021 0.000 0.934 204 K CB -0.175 32.337 32.500 0.019 0.000 0.773 204 K HN 0.461 nan 8.250 nan 0.000 0.489 205 R N -0.289 120.226 120.500 0.025 0.000 2.153 205 R HA -0.069 4.277 4.340 0.010 0.000 0.218 205 R C 2.070 178.390 176.300 0.034 0.000 1.072 205 R CA 1.709 57.827 56.100 0.029 0.000 0.990 205 R CB 0.242 30.557 30.300 0.025 0.000 0.889 205 R HN 0.307 nan 8.270 nan 0.000 0.452 206 T N -3.511 111.060 114.554 0.030 0.000 2.964 206 T HA 0.187 4.543 4.350 0.010 0.000 0.249 206 T C 1.745 176.461 174.700 0.026 0.000 1.000 206 T CA -0.214 61.903 62.100 0.030 0.000 0.992 206 T CB -0.017 68.868 68.868 0.027 0.000 1.087 206 T HN 0.007 nan 8.240 nan 0.000 0.489 207 I N 1.791 122.376 120.570 0.024 0.000 2.335 207 I HA -0.184 3.991 4.170 0.010 0.000 0.251 207 I C 2.814 178.945 176.117 0.024 0.000 1.129 207 I CA 1.587 62.900 61.300 0.021 0.000 1.402 207 I CB -0.232 37.780 38.000 0.020 0.000 1.069 207 I HN 0.293 nan 8.210 nan 0.000 0.424 208 Q N 1.073 120.892 119.800 0.031 0.000 2.167 208 Q HA -0.174 4.171 4.340 0.010 0.000 0.202 208 Q C 2.194 178.220 176.000 0.043 0.000 0.970 208 Q CA 2.128 57.955 55.803 0.041 0.000 0.855 208 Q CB -0.319 28.450 28.738 0.052 0.000 0.911 208 Q HN 0.536 nan 8.270 nan 0.000 0.438 209 S N -1.497 114.226 115.700 0.038 0.000 2.515 209 S HA 0.055 4.531 4.470 0.010 0.000 0.231 209 S C 0.418 175.015 174.600 -0.005 0.000 0.987 209 S CA 0.157 58.371 58.200 0.023 0.000 0.936 209 S CB -0.096 63.121 63.200 0.028 0.000 0.766 209 S HN 0.091 nan 8.310 nan 0.000 0.528 210 V N 3.433 123.349 119.914 0.003 0.000 2.383 210 V HA 0.289 4.415 4.120 0.010 0.000 0.275 210 V C -1.430 174.658 176.094 -0.010 0.000 1.036 210 V CA -1.741 60.557 62.300 -0.004 0.000 0.889 210 V CB 1.095 32.923 31.823 0.008 0.000 0.985 210 V HN 0.119 nan 8.190 nan 0.000 0.459 211 P HA -0.153 nan 4.420 nan 0.000 0.216 211 P C 1.587 178.882 177.300 -0.008 0.000 1.157 211 P CA 1.378 64.464 63.100 -0.024 0.000 0.880 211 P CB 0.168 31.846 31.700 -0.037 0.000 0.791 212 L N -2.520 118.701 121.223 -0.004 0.000 2.551 212 L HA 0.064 4.410 4.340 0.010 0.000 0.228 212 L C 1.385 178.258 176.870 0.005 0.000 1.153 212 L CA 0.762 55.603 54.840 0.001 0.000 0.851 212 L CB -1.311 40.750 42.059 0.003 0.000 0.959 212 L HN 0.159 nan 8.230 nan 0.000 0.451 213 G N 1.645 110.449 108.800 0.007 0.000 2.221 213 G HA2 -0.302 3.664 3.960 0.010 0.000 0.265 213 G HA3 -0.302 3.664 3.960 0.010 0.000 0.265 213 G C 0.240 175.147 174.900 0.011 0.000 1.041 213 G CA 0.767 45.873 45.100 0.011 0.000 0.807 213 G HN 0.625 nan 8.290 nan 0.000 0.502 214 R N -2.116 118.391 120.500 0.011 0.000 2.741 214 R HA 0.763 5.109 4.340 0.010 0.000 0.274 214 R C -0.699 175.608 176.300 0.012 0.000 1.029 214 R CA -1.344 54.763 56.100 0.011 0.000 0.880 214 R CB 0.764 31.070 30.300 0.009 0.000 1.264 214 R HN 0.138 nan 8.270 nan 0.000 0.465 215 L N 0.797 122.028 121.223 0.012 0.000 2.399 215 L HA 0.529 4.875 4.340 0.010 0.000 0.266 215 L C 0.987 177.864 176.870 0.012 0.000 1.114 215 L CA -0.432 54.416 54.840 0.013 0.000 0.804 215 L CB 1.322 43.389 42.059 0.014 0.000 1.146 215 L HN 0.905 nan 8.230 nan 0.000 0.451 216 G N 0.033 108.841 108.800 0.013 0.000 2.580 216 G HA2 0.491 4.457 3.960 0.010 0.000 0.278 216 G HA3 0.491 4.457 3.960 0.010 0.000 0.278 216 G C -0.369 174.538 174.900 0.011 0.000 1.212 216 G CA -0.152 44.955 45.100 0.012 0.000 0.939 216 G HN 0.616 nan 8.290 nan 0.000 0.513 217 T N -2.380 112.180 114.554 0.010 0.000 2.908 217 T HA 0.550 4.906 4.350 0.010 0.000 0.290 217 T C -2.092 172.615 174.700 0.011 0.000 1.034 217 T CA -1.694 60.411 62.100 0.009 0.000 1.010 217 T CB 2.586 71.456 68.868 0.004 0.000 1.068 217 T HN 0.124 nan 8.240 nan 0.000 0.481 218 P HA -0.032 nan 4.420 nan 0.000 0.219 218 P C 0.972 178.278 177.300 0.011 0.000 1.146 218 P CA 0.946 64.056 63.100 0.016 0.000 0.808 218 P CB 0.118 31.828 31.700 0.017 0.000 0.779 219 E N -0.258 119.942 120.200 -0.000 0.000 2.107 219 E HA -0.146 4.210 4.350 0.010 0.000 0.191 219 E C 1.904 178.497 176.600 -0.012 0.000 0.982 219 E CA 1.038 57.429 56.400 -0.014 0.000 0.809 219 E CB -0.695 28.992 29.700 -0.021 0.000 0.756 219 E HN 0.404 nan 8.360 nan 0.000 0.459 220 E N 0.172 120.371 120.200 -0.002 0.000 2.072 220 E HA -0.138 4.218 4.350 0.010 0.000 0.191 220 E C 1.873 178.484 176.600 0.018 0.000 0.985 220 E CA 0.685 57.088 56.400 0.004 0.000 0.801 220 E CB -0.040 29.663 29.700 0.005 0.000 0.750 220 E HN 0.169 nan 8.360 nan 0.000 0.452 221 I N 1.200 121.785 120.570 0.024 0.000 2.226 221 I HA -0.240 3.936 4.170 0.010 0.000 0.245 221 I C 2.487 178.636 176.117 0.053 0.000 1.100 221 I CA 1.169 62.494 61.300 0.041 0.000 1.374 221 I CB -1.348 36.678 38.000 0.042 0.000 1.057 221 I HN 0.042 nan 8.210 nan 0.000 0.413 222 A N 0.910 123.750 122.820 0.034 0.000 1.933 222 A HA -0.104 4.222 4.320 0.010 0.000 0.218 222 A C 2.499 180.080 177.584 -0.004 0.000 1.175 222 A CA 1.807 53.854 52.037 0.016 0.000 0.628 222 A CB -1.284 17.702 19.000 -0.024 0.000 0.814 222 A HN 0.438 nan 8.150 nan 0.000 0.444 223 G N -0.417 108.386 108.800 0.005 0.000 2.432 223 G HA2 -0.099 3.866 3.960 0.010 0.000 0.219 223 G HA3 -0.099 3.866 3.960 0.010 0.000 0.219 223 G C 1.444 176.419 174.900 0.123 0.000 1.135 223 G CA 1.185 46.309 45.100 0.041 0.000 0.767 223 G HN 0.483 nan 8.290 nan 0.000 0.550 224 L N 1.241 122.527 121.223 0.105 0.000 2.072 224 L HA 0.307 4.652 4.340 0.010 0.000 0.205 224 L C 3.005 179.986 176.870 0.185 0.000 1.079 224 L CA 1.965 56.893 54.840 0.146 0.000 0.752 224 L CB -0.830 41.290 42.059 0.102 0.000 0.906 224 L HN 0.201 nan 8.230 nan 0.000 0.436 225 A N -1.205 121.711 122.820 0.159 0.000 1.908 225 A HA -0.306 4.020 4.320 0.010 0.000 0.218 225 A C 2.328 180.038 177.584 0.211 0.000 1.181 225 A CA 1.990 54.152 52.037 0.209 0.000 0.627 225 A CB -1.268 17.899 19.000 0.277 0.000 0.818 225 A HN 0.626 nan 8.150 nan 0.000 0.445 226 Y N -1.270 118.989 120.300 -0.068 0.000 2.145 226 Y HA -0.257 4.294 4.550 0.002 0.000 0.286 226 Y C 2.254 178.159 175.900 0.009 0.000 1.145 226 Y CA 2.023 60.014 58.100 -0.182 0.000 1.148 226 Y CB -0.675 37.591 38.460 -0.322 0.000 0.981 226 Y HN 0.455 nan 8.280 nan 0.000 0.507 227 Y N 0.258 120.564 120.300 0.010 0.000 2.128 227 Y HA -0.278 4.275 4.550 0.004 0.000 0.284 227 Y C 2.074 177.935 175.900 -0.066 0.000 1.154 227 Y CA 1.994 60.067 58.100 -0.046 0.000 1.149 227 Y CB -0.725 37.749 38.460 0.023 0.000 0.976 227 Y HN 0.164 nan 8.280 nan 0.000 0.505 228 L N -0.995 120.159 121.223 -0.115 0.000 2.187 228 L HA -0.283 4.063 4.340 0.010 0.000 0.213 228 L C 2.154 178.915 176.870 -0.182 0.000 1.100 228 L CA 1.173 55.908 54.840 -0.175 0.000 0.765 228 L CB -0.596 41.475 42.059 0.019 0.000 0.904 228 L HN 0.392 nan 8.230 nan 0.000 0.437 229 C N -0.841 118.381 119.300 -0.130 0.000 2.618 229 C HA 0.063 4.529 4.460 0.010 0.000 0.264 229 C C 1.798 176.649 174.990 -0.231 0.000 1.334 229 C CA -0.337 58.618 59.018 -0.106 0.000 1.731 229 C CB -1.116 26.680 27.740 0.093 0.000 1.852 229 C HN 0.533 nan 8.230 nan 0.000 0.566 230 S N 1.131 116.606 115.700 -0.374 0.000 2.614 230 S HA 0.146 4.621 4.470 0.010 0.000 0.265 230 S C 0.513 174.968 174.600 -0.242 0.000 1.303 230 S CA -0.135 57.853 58.200 -0.353 0.000 1.000 230 S CB 0.707 63.677 63.200 -0.383 0.000 0.935 230 S HN 0.313 nan 8.310 nan 0.000 0.551 231 D N 1.145 121.448 120.400 -0.162 0.000 2.144 231 D HA -0.078 4.568 4.640 0.010 0.000 0.199 231 D C 1.591 177.829 176.300 -0.103 0.000 0.984 231 D CA 1.407 55.342 54.000 -0.110 0.000 0.834 231 D CB -0.360 40.399 40.800 -0.069 0.000 0.955 231 D HN 0.735 nan 8.370 nan 0.000 0.465 232 E N 0.228 120.365 120.200 -0.106 0.000 2.338 232 E HA 0.012 4.368 4.350 0.010 0.000 0.197 232 E C 1.419 177.953 176.600 -0.109 0.000 1.007 232 E CA 0.688 57.052 56.400 -0.060 0.000 0.849 232 E CB -0.104 29.609 29.700 0.022 0.000 0.774 232 E HN 0.213 nan 8.360 nan 0.000 0.506 233 A N 0.216 122.866 122.820 -0.283 0.000 2.379 233 A HA 0.480 4.806 4.320 0.010 0.000 0.236 233 A C 1.921 179.419 177.584 -0.145 0.000 1.272 233 A CA 0.495 52.330 52.037 -0.337 0.000 0.886 233 A CB -0.163 18.377 19.000 -0.768 0.000 0.962 233 A HN 0.206 nan 8.150 nan 0.000 0.504 234 A N -1.200 121.573 122.820 -0.078 0.000 2.076 234 A HA -0.138 4.188 4.320 0.010 0.000 0.220 234 A C 1.688 179.319 177.584 0.079 0.000 1.160 234 A CA 1.451 53.475 52.037 -0.021 0.000 0.653 234 A CB -0.541 18.449 19.000 -0.017 0.000 0.801 234 A HN 0.635 nan 8.150 nan 0.000 0.455 235 Y N -0.265 120.001 120.300 -0.057 0.000 2.466 235 Y HA 0.361 4.917 4.550 0.009 0.000 0.272 235 Y C 0.395 176.280 175.900 -0.024 0.000 1.169 235 Y CA -1.266 56.815 58.100 -0.032 0.000 1.285 235 Y CB 0.013 38.462 38.460 -0.019 0.000 1.078 235 Y HN 0.163 nan 8.280 nan 0.000 0.523 236 I N 2.048 122.619 120.570 0.001 0.000 2.396 236 I HA 0.112 4.288 4.170 0.010 0.000 0.289 236 I C -0.394 175.675 176.117 -0.081 0.000 1.056 236 I CA 0.053 61.324 61.300 -0.049 0.000 1.365 236 I CB 0.362 38.357 38.000 -0.008 0.000 1.407 236 I HN 0.134 nan 8.210 nan 0.000 0.509 237 N N 4.067 122.699 118.700 -0.114 0.000 2.452 237 N HA 0.408 5.154 4.740 0.010 0.000 0.277 237 N C -0.012 175.447 175.510 -0.085 0.000 1.078 237 N CA 0.356 53.352 53.050 -0.090 0.000 0.947 237 N CB 1.889 40.309 38.487 -0.113 0.000 1.655 237 N HN 0.724 nan 8.380 nan 0.000 0.490 238 G N 1.220 109.989 108.800 -0.053 0.000 2.147 238 G HA2 -0.236 3.730 3.960 0.010 0.000 0.244 238 G HA3 -0.236 3.730 3.960 0.010 0.000 0.244 238 G C 0.109 174.971 174.900 -0.064 0.000 1.005 238 G CA 0.766 45.833 45.100 -0.055 0.000 0.713 238 G HN 1.112 nan 8.290 nan 0.000 0.515 239 T N -3.167 111.352 114.554 -0.058 0.000 2.940 239 T HA 0.736 5.092 4.350 0.010 0.000 0.288 239 T C 0.431 175.096 174.700 -0.059 0.000 1.045 239 T CA -0.133 61.925 62.100 -0.070 0.000 1.018 239 T CB 2.638 71.470 68.868 -0.060 0.000 1.151 239 T HN 1.194 nan 8.240 nan 0.000 0.529 245 G N 0.403 109.231 108.800 0.046 0.000 2.186 245 G HA2 0.008 3.974 3.960 0.010 0.000 0.266 245 G HA3 0.008 3.974 3.960 0.010 0.000 0.266 245 G C 1.356 176.267 174.900 0.018 0.000 0.982 245 G CA 1.265 46.381 45.100 0.027 0.000 0.670 245 G HN 1.623 nan 8.290 nan 0.000 0.533 246 G N -1.157 107.666 108.800 0.039 0.000 2.159 246 G HA2 -0.278 3.688 3.960 0.010 0.000 0.227 246 G HA3 -0.278 3.688 3.960 0.010 0.000 0.227 246 G C 0.883 175.749 174.900 -0.056 0.000 0.986 246 G CA 1.313 46.407 45.100 -0.010 0.000 0.651 246 G HN 1.194 nan 8.290 nan 0.000 0.523 247 Q N 0.126 119.933 119.800 0.012 0.000 2.096 247 Q HA -0.214 4.132 4.340 0.010 0.000 0.204 247 Q C 2.288 178.273 176.000 -0.024 0.000 0.982 247 Q CA 1.893 57.694 55.803 -0.004 0.000 0.850 247 Q CB -0.302 28.455 28.738 0.031 0.000 0.901 247 Q HN 0.924 nan 8.270 nan 0.000 0.422 248 H N -0.630 118.422 119.070 -0.031 0.000 2.546 248 H HA 0.090 4.652 4.556 0.009 0.000 0.277 248 H C 0.386 175.673 175.328 -0.068 0.000 1.004 248 H CA -0.013 56.006 56.048 -0.049 0.000 1.231 248 H CB -0.350 29.392 29.762 -0.033 0.000 1.382 248 H HN 0.192 nan 8.280 nan 0.000 0.580 249 L N 1.841 122.694 121.223 -0.617 0.000 2.456 249 L HA 0.120 4.466 4.340 0.010 0.000 0.257 249 L C 0.654 177.348 176.870 -0.294 0.000 1.162 249 L CA -0.715 53.815 54.840 -0.516 0.000 0.808 249 L CB 0.471 42.277 42.059 -0.422 0.000 1.136 249 L HN 0.204 nan 8.230 nan 0.000 0.466 250 H N 2.226 121.212 119.070 -0.140 0.000 2.964 250 H HA 0.006 4.568 4.556 0.010 0.000 0.328 250 H C 0.273 175.469 175.328 -0.221 0.000 1.030 250 H CA 0.112 56.085 56.048 -0.126 0.000 1.445 250 H CB 1.028 30.749 29.762 -0.068 0.000 1.449 250 H HN 0.490 nan 8.280 nan 0.000 0.581 251 Q N 2.881 122.538 119.800 -0.240 0.000 2.396 251 Q HA 0.068 4.414 4.340 0.010 0.000 0.209 251 Q C -0.320 175.049 176.000 -1.052 0.000 0.906 251 Q CA 0.570 55.967 55.803 -0.678 0.000 0.927 251 Q CB 0.686 28.899 28.738 -0.874 0.000 1.069 251 Q HN 0.554 nan 8.270 nan 0.000 0.523 252 Y N 0.057 120.382 120.300 0.041 0.000 2.615 252 Y HA 0.535 5.091 4.550 0.010 0.000 0.341 252 Y C -1.901 173.990 175.900 -0.014 0.000 1.089 252 Y CA -2.425 55.682 58.100 0.011 0.000 1.049 252 Y CB 0.112 38.574 38.460 0.002 0.000 1.296 252 Y HN -0.108 nan 8.280 nan 0.000 0.470 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.124 63.100 0.041 0.000 0.800 253 P CB 0.000 31.723 31.700 0.038 0.000 0.726