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 3f5o_1_H DATA FIRST_RESID 2 DATA SEQUENCE TSMTQSLREV IKAMTKARNF ERVLGKITLV SAAPGKVICE MKVEEEHTNA DATA SEQUENCE IGTLHGGLTA TLVDNISTMA LLCTERGAPG VSVDMNITYM SPAKLGEDIV DATA SEQUENCE ITAHVLKQGK TLAFTSVDLT NKATGKLIAQ GRHTKHLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 S N 0.743 116.441 115.700 -0.003 0.000 2.601 3 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 3 S C 1.693 176.290 174.600 -0.004 0.000 1.305 3 S CA -0.883 57.315 58.200 -0.003 0.000 1.022 3 S CB 1.319 64.517 63.200 -0.004 0.000 0.940 3 S HN 0.456 nan 8.310 nan 0.000 0.525 4 M N 1.612 121.209 119.600 -0.005 0.000 2.108 4 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 4 M C 1.874 178.169 176.300 -0.007 0.000 1.066 4 M CA 1.994 57.290 55.300 -0.006 0.000 1.107 4 M CB -0.920 31.676 32.600 -0.007 0.000 1.356 4 M HN 0.944 nan 8.290 nan 0.000 0.406 5 T N -0.182 114.368 114.554 -0.008 0.000 2.708 5 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 5 T C 1.591 176.287 174.700 -0.007 0.000 1.037 5 T CA 1.652 63.746 62.100 -0.009 0.000 1.146 5 T CB -0.341 68.522 68.868 -0.009 0.000 0.865 5 T HN 0.382 nan 8.240 nan 0.000 0.435 6 Q N 1.265 121.061 119.800 -0.006 0.000 2.084 6 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 6 Q C 2.443 178.440 176.000 -0.005 0.000 0.978 6 Q CA 1.732 57.532 55.803 -0.005 0.000 0.844 6 Q CB -0.741 27.995 28.738 -0.004 0.000 0.898 6 Q HN 0.423 nan 8.270 nan 0.000 0.426 7 S N 0.009 115.706 115.700 -0.005 0.000 2.368 7 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 7 S C 1.646 176.243 174.600 -0.004 0.000 1.030 7 S CA 1.097 59.295 58.200 -0.004 0.000 0.999 7 S CB -0.428 62.770 63.200 -0.004 0.000 0.844 7 S HN 0.418 nan 8.310 nan 0.000 0.459 8 L N 2.176 123.395 121.223 -0.006 0.000 2.056 8 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 8 L C 2.274 179.141 176.870 -0.006 0.000 1.078 8 L CA 1.655 56.491 54.840 -0.006 0.000 0.749 8 L CB -0.609 41.445 42.059 -0.009 0.000 0.901 8 L HN 0.146 nan 8.230 nan 0.000 0.433 9 R N -0.354 120.142 120.500 -0.006 0.000 2.103 9 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 9 R C 2.142 178.439 176.300 -0.005 0.000 1.142 9 R CA 2.139 58.235 56.100 -0.006 0.000 0.960 9 R CB -0.211 30.085 30.300 -0.006 0.000 0.858 9 R HN 0.545 nan 8.270 nan 0.000 0.439 10 E N -0.619 119.579 120.200 -0.004 0.000 2.072 10 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 10 E C 2.004 178.603 176.600 -0.002 0.000 0.985 10 E CA 1.520 57.919 56.400 -0.003 0.000 0.801 10 E CB 0.076 29.774 29.700 -0.002 0.000 0.750 10 E HN 0.166 nan 8.360 nan 0.000 0.452 11 V N 1.443 121.356 119.914 -0.002 0.000 2.307 11 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 11 V C 2.261 178.355 176.094 0.000 0.000 1.045 11 V CA 1.491 63.791 62.300 -0.000 0.000 1.024 11 V CB -0.402 31.421 31.823 -0.000 0.000 0.651 11 V HN 0.263 nan 8.190 nan 0.000 0.449 12 I N -0.184 120.385 120.570 -0.001 0.000 2.127 12 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 12 I C 2.618 178.733 176.117 -0.003 0.000 1.075 12 I CA 2.006 63.305 61.300 -0.002 0.000 1.334 12 I CB -0.402 37.595 38.000 -0.005 0.000 1.040 12 I HN 0.258 nan 8.210 nan 0.000 0.405 13 K N 0.794 121.191 120.400 -0.004 0.000 2.097 13 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 13 K C 2.159 178.757 176.600 -0.003 0.000 1.049 13 K CA 1.348 57.633 56.287 -0.004 0.000 0.933 13 K CB -0.079 32.419 32.500 -0.004 0.000 0.717 13 K HN 0.329 nan 8.250 nan 0.000 0.442 14 A N 0.920 123.739 122.820 -0.001 0.000 1.873 14 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 14 A C 2.092 179.677 177.584 0.002 0.000 1.186 14 A CA 1.572 53.609 52.037 0.000 0.000 0.616 14 A CB -0.447 18.554 19.000 0.001 0.000 0.823 14 A HN 0.279 nan 8.150 nan 0.000 0.442 15 M N 0.031 119.633 119.600 0.003 0.000 2.108 15 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 15 M C 2.311 178.612 176.300 0.002 0.000 1.066 15 M CA 2.088 57.392 55.300 0.007 0.000 1.107 15 M CB -0.756 31.851 32.600 0.011 0.000 1.356 15 M HN 0.685 nan 8.290 nan 0.000 0.406 16 T N -2.029 112.522 114.554 -0.005 0.000 3.072 16 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 16 T C 1.488 176.180 174.700 -0.013 0.000 1.127 16 T CA 0.749 62.840 62.100 -0.015 0.000 1.107 16 T CB -0.278 68.580 68.868 -0.018 0.000 0.910 16 T HN 0.365 nan 8.240 nan 0.000 0.513 17 K N 1.177 121.573 120.400 -0.006 0.000 2.283 17 K HA 0.288 4.608 4.320 -0.000 0.000 0.202 17 K C 1.312 177.910 176.600 -0.003 0.000 1.048 17 K CA 0.469 56.753 56.287 -0.005 0.000 0.948 17 K CB -0.196 32.303 32.500 -0.002 0.000 0.742 17 K HN 0.549 nan 8.250 nan 0.000 0.458 18 A N 1.000 123.820 122.820 0.000 0.000 2.346 18 A HA 0.127 4.447 4.320 -0.000 0.000 0.252 18 A C 0.612 178.199 177.584 0.005 0.000 1.089 18 A CA -0.149 51.892 52.037 0.006 0.000 0.797 18 A CB 0.371 19.380 19.000 0.015 0.000 1.047 18 A HN 0.217 nan 8.150 nan 0.000 0.494 19 R N 0.032 120.539 120.500 0.012 0.000 2.299 19 R HA -0.048 4.292 4.340 -0.000 0.000 0.197 19 R C 0.341 176.660 176.300 0.032 0.000 0.971 19 R CA 0.605 56.713 56.100 0.014 0.000 1.030 19 R CB -0.303 30.007 30.300 0.015 0.000 0.932 19 R HN 0.908 nan 8.270 nan 0.000 0.477 20 N N -0.419 118.307 118.700 0.044 0.000 2.328 20 N HA -0.115 4.625 4.740 -0.000 0.000 0.277 20 N C 0.531 176.113 175.510 0.119 0.000 1.286 20 N CA -0.235 52.866 53.050 0.085 0.000 0.949 20 N CB -0.082 38.453 38.487 0.081 0.000 1.136 20 N HN -0.166 nan 8.380 nan 0.000 0.550 21 F N -0.052 119.898 119.950 0.000 0.000 2.365 21 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 21 F C 1.773 177.575 175.800 0.003 0.000 1.090 21 F CA 0.992 58.991 58.000 -0.001 0.000 1.408 21 F CB -0.123 38.875 39.000 -0.003 0.000 1.060 21 F HN 0.432 nan 8.300 nan 0.000 0.534 22 E N 0.633 120.872 120.200 0.065 0.000 2.265 22 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 22 E C 2.235 178.784 176.600 -0.084 0.000 0.996 22 E CA 1.035 57.433 56.400 -0.003 0.000 0.832 22 E CB -0.598 29.121 29.700 0.032 0.000 0.756 22 E HN 0.609 nan 8.360 nan 0.000 0.491 23 R N 1.414 121.855 120.500 -0.099 0.000 2.139 23 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 23 R C 2.169 178.378 176.300 -0.152 0.000 1.145 23 R CA 1.783 57.821 56.100 -0.104 0.000 0.976 23 R CB -1.062 29.189 30.300 -0.082 0.000 0.866 23 R HN 0.202 nan 8.270 nan 0.000 0.449 24 V N -0.938 118.800 119.914 -0.293 0.000 3.078 24 V HA 0.010 4.130 4.120 -0.000 0.000 0.265 24 V C 1.673 177.691 176.094 -0.126 0.000 1.122 24 V CA 1.158 63.287 62.300 -0.285 0.000 1.141 24 V CB -0.422 31.056 31.823 -0.576 0.000 0.735 24 V HN 0.285 nan 8.190 nan 0.000 0.498 25 L N 0.857 122.014 121.223 -0.109 0.000 2.700 25 L HA 0.393 4.733 4.340 -0.000 0.000 0.234 25 L C 2.394 179.250 176.870 -0.024 0.000 1.156 25 L CA 0.483 55.288 54.840 -0.057 0.000 0.946 25 L CB -0.493 41.532 42.059 -0.056 0.000 1.216 25 L HN 0.424 nan 8.230 nan 0.000 0.493 26 G N 0.508 109.300 108.800 -0.014 0.000 2.485 26 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.221 26 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.221 26 G C 1.618 176.529 174.900 0.018 0.000 1.115 26 G CA 0.532 45.630 45.100 -0.002 0.000 0.751 26 G HN 0.161 nan 8.290 nan 0.000 0.567 27 K N 0.366 120.799 120.400 0.055 0.000 2.444 27 K HA 0.166 4.486 4.320 -0.000 0.000 0.193 27 K C 1.340 177.949 176.600 0.015 0.000 1.024 27 K CA -0.297 56.029 56.287 0.065 0.000 1.077 27 K CB -0.137 32.471 32.500 0.181 0.000 0.833 27 K HN 0.656 nan 8.250 nan 0.000 0.517 28 I N 0.037 120.598 120.570 -0.015 0.000 2.779 28 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 28 I C 0.206 176.313 176.117 -0.017 0.000 1.134 28 I CA -0.369 60.912 61.300 -0.032 0.000 1.398 28 I CB 0.815 38.789 38.000 -0.043 0.000 1.404 28 I HN -0.117 nan 8.210 nan 0.000 0.587 29 T N 3.941 118.484 114.554 -0.018 0.000 2.912 29 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 29 T C -0.633 174.058 174.700 -0.015 0.000 1.030 29 T CA -0.873 61.219 62.100 -0.012 0.000 1.020 29 T CB 1.866 70.729 68.868 -0.008 0.000 1.056 29 T HN 0.655 nan 8.240 nan 0.000 0.480 30 L N 3.330 124.545 121.223 -0.013 0.000 2.275 30 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 30 L C 0.638 177.500 176.870 -0.014 0.000 1.046 30 L CA -0.156 54.675 54.840 -0.015 0.000 0.805 30 L CB 1.151 43.202 42.059 -0.013 0.000 1.193 30 L HN 0.702 nan 8.230 nan 0.000 0.426 31 V N 2.395 122.299 119.914 -0.017 0.000 2.436 31 V HA 0.241 4.361 4.120 -0.000 0.000 0.240 31 V C 0.584 176.668 176.094 -0.016 0.000 1.040 31 V CA 1.152 63.443 62.300 -0.015 0.000 1.052 31 V CB 0.089 31.903 31.823 -0.015 0.000 0.707 31 V HN 0.913 nan 8.190 nan 0.000 0.469 32 S N -0.885 114.803 115.700 -0.021 0.000 2.535 32 S HA 0.812 5.282 4.470 -0.000 0.000 0.272 32 S C -0.912 173.672 174.600 -0.028 0.000 1.149 32 S CA -0.132 58.055 58.200 -0.022 0.000 0.888 32 S CB 2.030 65.218 63.200 -0.021 0.000 1.110 32 S HN 0.668 nan 8.310 nan 0.000 0.463 33 A N 1.203 124.009 122.820 -0.023 0.000 2.343 33 A HA 1.015 5.335 4.320 -0.000 0.000 0.316 33 A C -0.088 177.484 177.584 -0.021 0.000 1.104 33 A CA -0.412 51.609 52.037 -0.025 0.000 0.768 33 A CB 1.136 20.125 19.000 -0.019 0.000 1.213 33 A HN 2.029 nan 8.150 nan 0.000 0.456 34 A N 2.604 125.409 122.820 -0.025 0.000 2.569 34 A HA 0.924 5.244 4.320 -0.000 0.000 0.290 34 A C -3.128 174.449 177.584 -0.012 0.000 1.136 34 A CA -1.824 50.204 52.037 -0.016 0.000 0.710 34 A CB 0.889 19.880 19.000 -0.016 0.000 1.303 34 A HN 0.504 nan 8.150 nan 0.000 0.413 35 P HA 0.253 nan 4.420 nan 0.000 0.258 35 P C 0.907 178.212 177.300 0.009 0.000 1.187 35 P CA 2.216 65.318 63.100 0.004 0.000 0.767 35 P CB 0.327 32.033 31.700 0.009 0.000 0.770 36 G N 2.264 111.068 108.800 0.006 0.000 2.233 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 36 G C 0.075 174.971 174.900 -0.006 0.000 1.011 36 G CA 0.354 45.464 45.100 0.016 0.000 0.762 36 G HN 0.676 nan 8.290 nan 0.000 0.511 37 K N -0.584 119.785 120.400 -0.053 0.000 2.581 37 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 37 K C -1.146 175.380 176.600 -0.124 0.000 0.966 37 K CA -0.738 55.455 56.287 -0.156 0.000 0.811 37 K CB 2.158 34.550 32.500 -0.179 0.000 1.223 37 K HN 0.108 nan 8.250 nan 0.000 0.438 38 V N 5.614 125.443 119.914 -0.141 0.000 2.709 38 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 38 V C -0.612 175.424 176.094 -0.095 0.000 1.062 38 V CA -0.784 61.463 62.300 -0.088 0.000 0.901 38 V CB 1.965 33.756 31.823 -0.054 0.000 1.003 38 V HN 0.681 nan 8.190 nan 0.000 0.425 39 I N 3.564 124.094 120.570 -0.067 0.000 2.447 39 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 39 I C -0.598 175.498 176.117 -0.036 0.000 1.023 39 I CA -0.151 61.116 61.300 -0.054 0.000 1.083 39 I CB 1.782 39.755 38.000 -0.046 0.000 1.245 39 I HN 0.544 nan 8.210 nan 0.000 0.434 40 C N 4.314 123.595 119.300 -0.031 0.000 2.719 40 C HA 0.618 5.078 4.460 -0.000 0.000 0.327 40 C C -0.097 174.878 174.990 -0.025 0.000 1.238 40 C CA -0.488 58.514 59.018 -0.027 0.000 1.727 40 C CB 2.249 29.972 27.740 -0.028 0.000 2.256 40 C HN 0.708 nan 8.230 nan 0.000 0.489 41 E N 0.547 120.732 120.200 -0.025 0.000 2.369 41 E HA 0.687 5.037 4.350 -0.000 0.000 0.270 41 E C -1.258 175.320 176.600 -0.036 0.000 0.909 41 E CA -0.525 55.860 56.400 -0.025 0.000 0.775 41 E CB 2.318 32.009 29.700 -0.016 0.000 1.270 41 E HN 0.573 nan 8.360 nan 0.000 0.445 42 M N 1.893 121.467 119.600 -0.043 0.000 2.325 42 M HA 0.270 4.750 4.480 -0.000 0.000 0.285 42 M C -1.944 174.331 176.300 -0.043 0.000 1.119 42 M CA -0.607 54.654 55.300 -0.064 0.000 0.959 42 M CB 1.995 34.509 32.600 -0.144 0.000 1.737 42 M HN 0.342 nan 8.290 nan 0.000 0.486 43 K N 3.550 123.947 120.400 -0.004 0.000 2.258 43 K HA 0.468 4.788 4.320 -0.000 0.000 0.284 43 K C -1.188 175.462 176.600 0.082 0.000 1.051 43 K CA -0.477 55.829 56.287 0.032 0.000 0.923 43 K CB 1.044 33.572 32.500 0.047 0.000 1.046 43 K HN 0.593 nan 8.250 nan 0.000 0.474 44 V N 5.357 125.321 119.914 0.084 0.000 2.421 44 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 44 V C 0.191 176.416 176.094 0.218 0.000 1.031 44 V CA 0.292 62.698 62.300 0.178 0.000 1.032 44 V CB 0.199 32.082 31.823 0.099 0.000 1.009 44 V HN 0.845 nan 8.190 nan 0.000 0.477 45 E N 2.679 123.090 120.200 0.352 0.000 2.334 45 E HA 0.294 4.644 4.350 -0.000 0.000 0.256 45 E C 0.829 177.394 176.600 -0.057 0.000 0.958 45 E CA -0.763 55.670 56.400 0.055 0.000 0.821 45 E CB 1.606 31.287 29.700 -0.032 0.000 1.269 45 E HN 0.657 nan 8.360 nan 0.000 0.413 46 E N 1.231 121.383 120.200 -0.080 0.000 2.086 46 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 46 E C 1.598 178.129 176.600 -0.115 0.000 1.012 46 E CA 2.184 58.542 56.400 -0.070 0.000 0.812 46 E CB 0.009 29.674 29.700 -0.059 0.000 0.743 46 E HN 0.570 nan 8.360 nan 0.000 0.453 47 E N -1.031 119.017 120.200 -0.253 0.000 2.333 47 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 47 E C 1.207 177.677 176.600 -0.215 0.000 1.007 47 E CA 1.530 57.768 56.400 -0.269 0.000 0.845 47 E CB -0.333 29.156 29.700 -0.351 0.000 0.766 47 E HN 0.596 nan 8.360 nan 0.000 0.507 48 H N 0.523 119.595 119.070 0.003 0.000 2.575 48 H HA 0.117 4.673 4.556 -0.000 0.000 0.267 48 H C 0.536 175.902 175.328 0.063 0.000 0.966 48 H CA 0.453 56.512 56.048 0.019 0.000 1.165 48 H CB 0.628 30.400 29.762 0.018 0.000 1.433 48 H HN 0.194 nan 8.280 nan 0.000 0.544 49 T N -0.345 114.291 114.554 0.138 0.000 2.927 49 T HA 0.242 4.592 4.350 -0.000 0.000 0.281 49 T C 0.539 175.337 174.700 0.165 0.000 0.998 49 T CA -1.082 61.096 62.100 0.131 0.000 1.019 49 T CB 1.922 70.834 68.868 0.074 0.000 1.061 49 T HN 0.281 nan 8.240 nan 0.000 0.518 50 N N 0.332 119.110 118.700 0.130 0.000 2.593 50 N HA 0.503 5.243 4.740 -0.000 0.000 0.304 50 N C 1.373 176.916 175.510 0.055 0.000 1.296 50 N CA -0.469 52.653 53.050 0.120 0.000 0.950 50 N CB -0.264 38.170 38.487 -0.088 0.000 1.127 50 N HN 0.723 nan 8.380 nan 0.000 0.587 51 A N -0.674 122.164 122.820 0.030 0.000 2.121 51 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 51 A C 1.630 179.214 177.584 0.000 0.000 1.154 51 A CA 1.192 53.238 52.037 0.015 0.000 0.679 51 A CB -1.170 17.836 19.000 0.010 0.000 0.795 51 A HN 0.713 nan 8.150 nan 0.000 0.458 52 I N -5.315 115.248 120.570 -0.012 0.000 3.904 52 I HA 0.524 4.694 4.170 -0.000 0.000 0.333 52 I C 1.020 177.134 176.117 -0.005 0.000 1.361 52 I CA 0.391 61.683 61.300 -0.013 0.000 1.116 52 I CB -0.115 37.869 38.000 -0.027 0.000 1.028 52 I HN 0.235 nan 8.210 nan 0.000 0.398 53 G N 2.094 110.898 108.800 0.006 0.000 2.153 53 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 53 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 53 G C 0.250 175.163 174.900 0.021 0.000 0.994 53 G CA 0.623 45.733 45.100 0.016 0.000 0.698 53 G HN 0.783 nan 8.290 nan 0.000 0.521 54 T N -2.591 111.971 114.554 0.014 0.000 2.949 54 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 54 T C 0.364 175.089 174.700 0.043 0.000 1.034 54 T CA -0.598 61.515 62.100 0.021 0.000 1.018 54 T CB 2.182 71.050 68.868 0.001 0.000 1.135 54 T HN 1.181 nan 8.240 nan 0.000 0.532 55 L N 2.199 123.458 121.223 0.059 0.000 2.601 55 L HA 0.178 4.518 4.340 -0.000 0.000 0.277 55 L C 0.294 177.221 176.870 0.095 0.000 1.219 55 L CA 0.380 55.278 54.840 0.096 0.000 0.915 55 L CB -0.745 41.364 42.059 0.083 0.000 1.160 55 L HN 0.891 nan 8.230 nan 0.000 0.494 56 H N 3.479 122.582 119.070 0.055 0.000 2.803 56 H HA 0.252 4.808 4.556 0.000 0.000 0.330 56 H C 1.317 176.671 175.328 0.043 0.000 1.057 56 H CA 0.774 56.843 56.048 0.034 0.000 1.458 56 H CB 1.286 31.078 29.762 0.051 0.000 1.470 56 H HN 0.859 nan 8.280 nan 0.000 0.560 57 G N 3.034 111.783 108.800 -0.085 0.000 2.475 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 57 G C 1.669 176.758 174.900 0.316 0.000 1.125 57 G CA 0.623 45.734 45.100 0.018 0.000 0.755 57 G HN 0.770 nan 8.290 nan 0.000 0.565 58 G N 0.526 109.644 108.800 0.530 0.000 2.408 58 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 58 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 58 G C 1.686 176.731 174.900 0.242 0.000 1.150 58 G CA 0.952 46.254 45.100 0.337 0.000 0.776 58 G HN 0.408 nan 8.290 nan 0.000 0.542 59 L N 1.011 122.376 121.223 0.237 0.000 2.109 59 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 59 L C 2.805 179.754 176.870 0.133 0.000 1.086 59 L CA 2.281 57.212 54.840 0.151 0.000 0.760 59 L CB -1.002 41.132 42.059 0.124 0.000 0.910 59 L HN 0.145 nan 8.230 nan 0.000 0.437 60 T N 0.126 114.789 114.554 0.182 0.000 2.684 60 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 60 T C 1.919 176.682 174.700 0.105 0.000 1.036 60 T CA 1.537 63.729 62.100 0.153 0.000 1.148 60 T CB -0.562 68.472 68.868 0.277 0.000 0.863 60 T HN 0.535 nan 8.240 nan 0.000 0.436 61 A N 1.239 124.147 122.820 0.147 0.000 1.902 61 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 61 A C 2.570 180.179 177.584 0.040 0.000 1.181 61 A CA 2.108 54.190 52.037 0.075 0.000 0.623 61 A CB -1.267 17.799 19.000 0.110 0.000 0.818 61 A HN 0.483 nan 8.150 nan 0.000 0.443 62 T N 0.528 115.139 114.554 0.095 0.000 2.720 62 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 62 T C 1.803 176.532 174.700 0.049 0.000 1.037 62 T CA 1.505 63.669 62.100 0.108 0.000 1.144 62 T CB -0.402 68.584 68.868 0.196 0.000 0.864 62 T HN 0.365 nan 8.240 nan 0.000 0.444 63 L N 0.577 121.818 121.223 0.031 0.000 2.017 63 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 63 L C 2.693 179.562 176.870 -0.000 0.000 1.073 63 L CA 0.990 55.832 54.840 0.005 0.000 0.745 63 L CB -0.717 41.338 42.059 -0.006 0.000 0.894 63 L HN 0.137 nan 8.230 nan 0.000 0.432 64 V N -0.114 119.793 119.914 -0.013 0.000 2.287 64 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 64 V C 2.329 178.399 176.094 -0.039 0.000 1.053 64 V CA 2.197 64.480 62.300 -0.028 0.000 1.027 64 V CB -0.538 31.248 31.823 -0.062 0.000 0.646 64 V HN 0.538 nan 8.190 nan 0.000 0.447 65 D N 0.001 120.340 120.400 -0.102 0.000 2.084 65 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 65 D C 2.054 178.385 176.300 0.050 0.000 0.990 65 D CA 1.747 55.657 54.000 -0.149 0.000 0.826 65 D CB -0.329 40.391 40.800 -0.133 0.000 0.971 65 D HN 0.477 nan 8.370 nan 0.000 0.453 66 N N -0.422 118.304 118.700 0.044 0.000 2.171 66 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 66 N C 1.827 177.367 175.510 0.050 0.000 1.021 66 N CA 0.558 53.642 53.050 0.056 0.000 0.854 66 N CB 0.230 38.741 38.487 0.041 0.000 0.994 66 N HN 0.195 nan 8.380 nan 0.000 0.426 67 I N 1.255 121.846 120.570 0.035 0.000 2.439 67 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 67 I C 2.611 178.751 176.117 0.037 0.000 1.139 67 I CA 0.941 62.254 61.300 0.022 0.000 1.438 67 I CB -1.512 36.489 38.000 0.003 0.000 1.085 67 I HN 0.100 nan 8.210 nan 0.000 0.427 68 S N 0.076 115.822 115.700 0.076 0.000 2.382 68 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 68 S C 2.001 176.648 174.600 0.080 0.000 1.027 68 S CA 1.696 59.957 58.200 0.102 0.000 0.991 68 S CB -1.111 62.210 63.200 0.202 0.000 0.823 68 S HN 0.403 nan 8.310 nan 0.000 0.469 69 T N 2.864 117.478 114.554 0.099 0.000 2.746 69 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 69 T C 1.843 176.559 174.700 0.025 0.000 1.039 69 T CA 1.738 63.872 62.100 0.057 0.000 1.142 69 T CB -0.478 68.438 68.868 0.081 0.000 0.866 69 T HN 0.416 nan 8.240 nan 0.000 0.444 70 M N 1.054 120.669 119.600 0.025 0.000 2.108 70 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 70 M C 2.824 179.124 176.300 -0.000 0.000 1.066 70 M CA 1.594 56.900 55.300 0.008 0.000 1.107 70 M CB -0.525 32.077 32.600 0.004 0.000 1.356 70 M HN 0.292 nan 8.290 nan 0.000 0.406 71 A N 0.290 123.110 122.820 0.001 0.000 1.933 71 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 71 A C 2.027 179.609 177.584 -0.003 0.000 1.175 71 A CA 1.202 53.235 52.037 -0.007 0.000 0.628 71 A CB -0.590 18.406 19.000 -0.007 0.000 0.814 71 A HN 0.337 nan 8.150 nan 0.000 0.444 72 L N -0.199 121.022 121.223 -0.004 0.000 2.131 72 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 72 L C 2.347 179.208 176.870 -0.015 0.000 1.092 72 L CA 1.313 56.144 54.840 -0.015 0.000 0.759 72 L CB -0.987 41.051 42.059 -0.035 0.000 0.903 72 L HN 0.397 nan 8.230 nan 0.000 0.435 73 L N -1.762 119.455 121.223 -0.010 0.000 2.201 73 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 73 L C 1.359 178.224 176.870 -0.009 0.000 1.105 73 L CA 0.442 55.277 54.840 -0.010 0.000 0.775 73 L CB -0.504 41.551 42.059 -0.006 0.000 0.913 73 L HN 0.233 nan 8.230 nan 0.000 0.440 74 C N 1.069 120.365 119.300 -0.008 0.000 2.554 74 C HA 0.228 4.688 4.460 -0.000 0.000 0.434 74 C C 1.181 176.169 174.990 -0.004 0.000 1.316 74 C CA -0.429 58.585 59.018 -0.007 0.000 1.671 74 C CB -1.966 25.767 27.740 -0.011 0.000 2.172 74 C HN 0.457 nan 8.230 nan 0.000 0.601 75 T N -4.699 109.852 114.554 -0.005 0.000 2.883 75 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 75 T C 0.856 175.553 174.700 -0.005 0.000 1.117 75 T CA 0.260 62.359 62.100 -0.003 0.000 1.006 75 T CB 1.391 70.257 68.868 -0.004 0.000 1.191 75 T HN 0.243 nan 8.240 nan 0.000 0.508 76 E N 0.722 120.920 120.200 -0.003 0.000 2.085 76 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 76 E C 2.072 178.667 176.600 -0.008 0.000 0.994 76 E CA 2.009 58.407 56.400 -0.004 0.000 0.801 76 E CB -0.691 29.007 29.700 -0.002 0.000 0.743 76 E HN 0.804 nan 8.360 nan 0.000 0.453 77 R N -0.986 119.507 120.500 -0.012 0.000 2.073 77 R HA 0.061 4.401 4.340 -0.000 0.000 0.229 77 R C 1.973 178.261 176.300 -0.021 0.000 1.120 77 R CA 1.358 57.447 56.100 -0.018 0.000 0.967 77 R CB -0.385 29.901 30.300 -0.024 0.000 0.862 77 R HN 0.660 nan 8.270 nan 0.000 0.436 78 G N -0.236 108.552 108.800 -0.020 0.000 2.249 78 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 78 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 78 G C -0.149 174.736 174.900 -0.025 0.000 1.036 78 G CA 0.355 45.443 45.100 -0.019 0.000 0.824 78 G HN 0.638 nan 8.290 nan 0.000 0.504 79 A N 0.367 123.165 122.820 -0.036 0.000 2.276 79 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 79 A C -0.091 177.463 177.584 -0.050 0.000 1.235 79 A CA -0.853 51.156 52.037 -0.047 0.000 0.867 79 A CB 1.036 19.996 19.000 -0.066 0.000 1.137 79 A HN 0.140 nan 8.150 nan 0.000 0.527 80 P HA 0.052 nan 4.420 nan 0.000 0.219 80 P C 0.976 178.244 177.300 -0.052 0.000 1.150 80 P CA 1.463 64.544 63.100 -0.032 0.000 0.814 80 P CB -0.076 31.618 31.700 -0.010 0.000 0.787 81 G N -0.148 108.615 108.800 -0.063 0.000 2.804 81 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.230 81 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.230 81 G C -0.421 174.461 174.900 -0.030 0.000 1.386 81 G CA -0.181 44.872 45.100 -0.079 0.000 0.875 81 G HN 0.493 nan 8.290 nan 0.000 0.557 82 V N -3.147 116.764 119.914 -0.004 0.000 2.769 82 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 82 V C 0.547 176.661 176.094 0.033 0.000 1.061 82 V CA -0.084 62.237 62.300 0.034 0.000 0.931 82 V CB 1.690 33.547 31.823 0.057 0.000 1.010 82 V HN 1.590 nan 8.190 nan 0.000 0.433 83 S N 2.132 117.887 115.700 0.092 0.000 2.549 83 S HA 0.378 4.848 4.470 -0.000 0.000 0.283 83 S C 0.754 175.402 174.600 0.079 0.000 1.320 83 S CA -0.198 58.100 58.200 0.163 0.000 1.058 83 S CB 1.457 64.839 63.200 0.304 0.000 0.882 83 S HN 0.754 nan 8.310 nan 0.000 0.498 84 V N 1.526 121.472 119.914 0.053 0.000 2.854 84 V HA 0.235 4.355 4.120 -0.000 0.000 0.236 84 V C 0.273 176.400 176.094 0.055 0.000 1.157 84 V CA 0.720 63.037 62.300 0.028 0.000 1.187 84 V CB 0.092 31.910 31.823 -0.010 0.000 0.949 84 V HN 0.706 nan 8.190 nan 0.000 0.488 85 D N -0.086 120.367 120.400 0.088 0.000 2.879 85 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 85 D C -1.173 175.225 176.300 0.164 0.000 1.171 85 D CA -0.146 53.914 54.000 0.101 0.000 0.868 85 D CB 2.867 43.718 40.800 0.084 0.000 1.598 85 D HN 0.097 nan 8.370 nan 0.000 0.497 86 M N 2.278 121.941 119.600 0.104 0.000 2.446 86 M HA 0.324 4.804 4.480 -0.000 0.000 0.294 86 M C -2.019 174.302 176.300 0.034 0.000 1.158 86 M CA -0.525 54.815 55.300 0.068 0.000 0.899 86 M CB 2.318 34.883 32.600 -0.057 0.000 1.687 86 M HN 0.379 nan 8.290 nan 0.000 0.455 87 N N 3.614 122.329 118.700 0.024 0.000 2.262 87 N HA 0.841 5.581 4.740 -0.000 0.000 0.295 87 N C -1.870 173.614 175.510 -0.044 0.000 1.161 87 N CA -0.672 52.380 53.050 0.004 0.000 0.767 87 N CB 1.825 40.323 38.487 0.019 0.000 1.499 87 N HN 0.579 nan 8.380 nan 0.000 0.476 88 I N -0.226 120.292 120.570 -0.086 0.000 2.692 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 88 I C -0.971 174.965 176.117 -0.303 0.000 1.200 88 I CA -0.435 60.717 61.300 -0.246 0.000 1.036 88 I CB 2.689 40.453 38.000 -0.393 0.000 1.258 88 I HN 0.535 nan 8.210 nan 0.000 0.421 89 T N 4.198 118.556 114.554 -0.327 0.000 2.807 89 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 89 T C -1.138 173.387 174.700 -0.292 0.000 0.993 89 T CA -0.486 61.492 62.100 -0.203 0.000 0.970 89 T CB 0.657 69.481 68.868 -0.074 0.000 0.950 89 T HN 0.195 nan 8.240 nan 0.000 0.441 90 Y N 2.462 122.766 120.300 0.006 0.000 2.369 90 Y HA 0.399 4.949 4.550 -0.000 0.000 0.337 90 Y C 1.076 176.978 175.900 0.002 0.000 0.961 90 Y CA -0.685 57.417 58.100 0.004 0.000 1.186 90 Y CB 1.206 39.665 38.460 -0.001 0.000 1.139 90 Y HN 0.608 nan 8.280 nan 0.000 0.494 91 M N 0.390 120.057 119.600 0.113 0.000 2.653 91 M HA 0.175 4.655 4.480 -0.000 0.000 0.259 91 M C -0.221 176.115 176.300 0.061 0.000 1.244 91 M CA 0.677 56.017 55.300 0.068 0.000 1.163 91 M CB 0.691 33.310 32.600 0.033 0.000 1.309 91 M HN 0.416 nan 8.290 nan 0.000 0.509 92 S N -0.265 115.477 115.700 0.070 0.000 2.541 92 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 92 S C -2.677 171.959 174.600 0.060 0.000 1.133 92 S CA -1.094 57.138 58.200 0.052 0.000 0.876 92 S CB 1.757 64.979 63.200 0.036 0.000 1.105 92 S HN -0.093 nan 8.310 nan 0.000 0.470 93 P HA 0.481 nan 4.420 nan 0.000 0.275 93 P C -1.435 175.887 177.300 0.037 0.000 1.228 93 P CA -0.467 62.655 63.100 0.035 0.000 0.786 93 P CB 0.426 32.136 31.700 0.016 0.000 0.927 94 A N 3.053 125.898 122.820 0.042 0.000 2.273 94 A HA 0.362 4.682 4.320 -0.000 0.000 0.320 94 A C 0.085 177.691 177.584 0.036 0.000 1.358 94 A CA -0.631 51.429 52.037 0.038 0.000 0.910 94 A CB 0.051 19.076 19.000 0.042 0.000 1.159 94 A HN 0.394 nan 8.150 nan 0.000 0.526 95 K N 1.950 122.368 120.400 0.030 0.000 2.154 95 K HA 0.321 4.641 4.320 -0.000 0.000 0.264 95 K C -0.022 176.600 176.600 0.036 0.000 1.008 95 K CA -0.602 55.702 56.287 0.028 0.000 0.937 95 K CB 1.262 33.775 32.500 0.020 0.000 1.002 95 K HN 0.718 nan 8.250 nan 0.000 0.469 96 L N 1.791 123.037 121.223 0.038 0.000 2.640 96 L HA -0.183 4.157 4.340 -0.000 0.000 0.280 96 L C 1.017 177.908 176.870 0.036 0.000 1.229 96 L CA 1.553 56.419 54.840 0.043 0.000 0.919 96 L CB -0.227 41.851 42.059 0.032 0.000 1.168 96 L HN 1.105 nan 8.230 nan 0.000 0.496 97 G N 2.909 111.735 108.800 0.044 0.000 2.217 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 97 G C 0.226 175.144 174.900 0.030 0.000 0.990 97 G CA 0.123 45.243 45.100 0.034 0.000 0.627 97 G HN 0.652 nan 8.290 nan 0.000 0.522 98 E N 1.000 121.218 120.200 0.031 0.000 2.366 98 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 98 E C -0.895 175.718 176.600 0.021 0.000 1.051 98 E CA -0.368 56.046 56.400 0.023 0.000 0.884 98 E CB 0.663 30.377 29.700 0.022 0.000 1.006 98 E HN 0.245 nan 8.360 nan 0.000 0.417 99 D N 1.741 122.149 120.400 0.014 0.000 2.198 99 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 99 D C -0.428 175.873 176.300 0.002 0.000 1.079 99 D CA -0.301 53.703 54.000 0.007 0.000 0.854 99 D CB 0.751 41.555 40.800 0.006 0.000 1.148 99 D HN 0.306 nan 8.370 nan 0.000 0.456 100 I N -0.989 119.577 120.570 -0.008 0.000 2.646 100 I HA 0.686 4.856 4.170 -0.000 0.000 0.299 100 I C -1.076 175.033 176.117 -0.014 0.000 1.036 100 I CA -1.044 60.250 61.300 -0.009 0.000 1.074 100 I CB 1.904 39.897 38.000 -0.012 0.000 1.258 100 I HN -0.046 nan 8.210 nan 0.000 0.430 101 V N 5.862 125.771 119.914 -0.008 0.000 2.459 101 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 101 V C -0.214 175.874 176.094 -0.010 0.000 1.029 101 V CA -0.396 61.898 62.300 -0.010 0.000 0.874 101 V CB 1.547 33.368 31.823 -0.004 0.000 0.985 101 V HN 0.533 nan 8.190 nan 0.000 0.438 102 I N 3.517 124.077 120.570 -0.017 0.000 2.382 102 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 102 I C 0.172 176.277 176.117 -0.021 0.000 1.007 102 I CA 0.163 61.453 61.300 -0.016 0.000 1.142 102 I CB 1.782 39.769 38.000 -0.021 0.000 1.289 102 I HN 0.526 nan 8.210 nan 0.000 0.453 103 T N 5.559 120.105 114.554 -0.013 0.000 2.791 103 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 103 T C -0.191 174.488 174.700 -0.035 0.000 0.999 103 T CA -0.610 61.466 62.100 -0.039 0.000 0.952 103 T CB 1.277 70.140 68.868 -0.008 0.000 0.938 103 T HN 0.609 nan 8.240 nan 0.000 0.444 104 A N 3.570 126.333 122.820 -0.094 0.000 2.330 104 A HA 0.758 5.078 4.320 -0.000 0.000 0.327 104 A C -0.941 176.548 177.584 -0.158 0.000 1.155 104 A CA -0.652 51.356 52.037 -0.049 0.000 0.803 104 A CB 0.545 19.539 19.000 -0.011 0.000 1.208 104 A HN 0.944 nan 8.150 nan 0.000 0.477 105 H N 0.115 119.201 119.070 0.028 0.000 2.600 105 H HA 0.480 5.036 4.556 0.000 0.000 0.357 105 H C -0.692 174.658 175.328 0.037 0.000 1.106 105 H CA -0.515 55.549 56.048 0.027 0.000 1.193 105 H CB 1.963 31.739 29.762 0.024 0.000 1.594 105 H HN 0.415 nan 8.280 nan 0.000 0.526 106 V N 5.313 125.317 119.914 0.151 0.000 2.432 106 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 106 V C 1.037 177.207 176.094 0.126 0.000 1.046 106 V CA 0.122 62.490 62.300 0.114 0.000 0.945 106 V CB 0.573 32.438 31.823 0.070 0.000 0.992 106 V HN 0.752 nan 8.190 nan 0.000 0.471 107 L N 3.255 124.557 121.223 0.131 0.000 2.202 107 L HA 0.253 4.593 4.340 -0.000 0.000 0.205 107 L C 0.854 177.776 176.870 0.086 0.000 1.083 107 L CA 0.671 55.567 54.840 0.094 0.000 0.790 107 L CB 0.018 42.128 42.059 0.085 0.000 0.942 107 L HN 0.633 nan 8.230 nan 0.000 0.452 108 K N 0.556 121.053 120.400 0.160 0.000 2.569 108 K HA 0.252 4.572 4.320 -0.000 0.000 0.259 108 K C -1.700 175.044 176.600 0.239 0.000 0.932 108 K CA -0.541 55.847 56.287 0.167 0.000 0.833 108 K CB 1.461 34.026 32.500 0.109 0.000 1.340 108 K HN 0.036 nan 8.250 nan 0.000 0.429 109 Q N 2.524 122.409 119.800 0.142 0.000 2.331 109 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 109 Q C -0.406 175.648 176.000 0.091 0.000 1.006 109 Q CA -1.241 54.620 55.803 0.097 0.000 0.818 109 Q CB 2.342 31.101 28.738 0.036 0.000 1.276 109 Q HN 0.670 nan 8.270 nan 0.000 0.450 110 G N 0.907 109.758 108.800 0.085 0.000 2.938 110 G HA2 0.474 4.434 3.960 -0.000 0.000 0.258 110 G HA3 0.474 4.434 3.960 -0.000 0.000 0.258 110 G C 0.569 175.477 174.900 0.013 0.000 1.356 110 G CA -0.097 45.044 45.100 0.069 0.000 1.052 110 G HN 0.617 nan 8.290 nan 0.000 0.550 111 K N -1.423 118.985 120.400 0.013 0.000 2.057 111 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 111 K C 2.234 178.803 176.600 -0.051 0.000 1.049 111 K CA 2.644 58.923 56.287 -0.013 0.000 0.931 111 K CB -0.995 31.506 32.500 0.002 0.000 0.714 111 K HN 1.036 nan 8.250 nan 0.000 0.440 112 T N -3.788 110.736 114.554 -0.049 0.000 2.986 112 T HA 0.464 4.814 4.350 -0.000 0.000 0.264 112 T C 0.291 174.895 174.700 -0.160 0.000 0.964 112 T CA -0.359 61.668 62.100 -0.122 0.000 0.895 112 T CB -0.014 68.846 68.868 -0.013 0.000 1.163 112 T HN 0.166 nan 8.240 nan 0.000 0.517 113 L N 1.405 122.556 121.223 -0.119 0.000 2.401 113 L HA 0.878 5.218 4.340 -0.000 0.000 0.266 113 L C -0.703 175.956 176.870 -0.352 0.000 0.991 113 L CA -1.385 53.295 54.840 -0.267 0.000 0.818 113 L CB 2.209 44.091 42.059 -0.294 0.000 1.321 113 L HN 0.214 nan 8.230 nan 0.000 0.413 114 A N 2.072 124.586 122.820 -0.511 0.000 2.386 114 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 114 A C -1.487 175.744 177.584 -0.587 0.000 1.068 114 A CA -0.333 51.487 52.037 -0.362 0.000 0.743 114 A CB 1.052 19.932 19.000 -0.200 0.000 1.258 114 A HN 0.466 nan 8.150 nan 0.000 0.429 115 F N 0.405 120.335 119.950 -0.033 0.000 2.507 115 F HA 0.722 5.249 4.527 0.000 0.000 0.325 115 F C 0.550 176.349 175.800 -0.001 0.000 1.116 115 F CA -0.250 57.739 58.000 -0.018 0.000 0.930 115 F CB 2.932 41.930 39.000 -0.004 0.000 1.146 115 F HN 0.469 nan 8.300 nan 0.000 0.447 116 T N 1.285 115.944 114.554 0.176 0.000 2.923 116 T HA 0.523 4.873 4.350 -0.000 0.000 0.311 116 T C -1.345 173.444 174.700 0.148 0.000 1.183 116 T CA -0.699 61.481 62.100 0.134 0.000 1.020 116 T CB 2.026 70.935 68.868 0.069 0.000 1.165 116 T HN 0.575 nan 8.240 nan 0.000 0.482 117 S N 1.540 117.325 115.700 0.140 0.000 2.542 117 S HA 0.878 5.348 4.470 -0.000 0.000 0.293 117 S C -1.366 173.306 174.600 0.120 0.000 1.089 117 S CA -0.457 57.814 58.200 0.118 0.000 0.961 117 S CB 1.066 64.320 63.200 0.091 0.000 1.062 117 S HN 0.506 nan 8.310 nan 0.000 0.483 118 V N 3.546 123.508 119.914 0.081 0.000 2.686 118 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 118 V C -1.400 174.715 176.094 0.035 0.000 1.065 118 V CA -0.866 61.469 62.300 0.060 0.000 0.894 118 V CB 2.188 34.032 31.823 0.035 0.000 1.004 118 V HN 0.843 nan 8.190 nan 0.000 0.424 119 D N 3.504 123.930 120.400 0.043 0.000 2.278 119 D HA 0.707 5.346 4.640 -0.000 0.000 0.245 119 D C -0.864 175.442 176.300 0.010 0.000 1.052 119 D CA -0.193 53.821 54.000 0.024 0.000 0.834 119 D CB 2.124 42.951 40.800 0.044 0.000 1.194 119 D HN 0.245 nan 8.370 nan 0.000 0.481 120 L N 2.094 123.316 121.223 -0.002 0.000 2.313 120 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 120 L C 0.494 177.368 176.870 0.006 0.000 1.013 120 L CA -0.410 54.430 54.840 -0.001 0.000 0.816 120 L CB 1.696 43.754 42.059 -0.002 0.000 1.236 120 L HN 0.394 nan 8.230 nan 0.000 0.419 121 T N -1.332 113.227 114.554 0.007 0.000 2.907 121 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 121 T C -0.368 174.338 174.700 0.009 0.000 1.043 121 T CA -0.952 61.154 62.100 0.010 0.000 1.003 121 T CB 1.672 70.547 68.868 0.012 0.000 1.084 121 T HN 0.386 nan 8.240 nan 0.000 0.483 122 N N 1.239 119.946 118.700 0.012 0.000 2.475 122 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 122 N C 0.943 176.458 175.510 0.009 0.000 1.169 122 N CA -0.123 52.934 53.050 0.011 0.000 0.947 122 N CB 1.391 39.886 38.487 0.013 0.000 1.061 122 N HN 0.847 nan 8.380 nan 0.000 0.466 123 K N 3.485 123.889 120.400 0.007 0.000 2.097 123 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 123 K C 1.539 178.143 176.600 0.006 0.000 1.049 123 K CA 1.391 57.681 56.287 0.005 0.000 0.933 123 K CB -0.032 32.470 32.500 0.003 0.000 0.717 123 K HN 0.638 nan 8.250 nan 0.000 0.442 124 A N 0.390 123.214 122.820 0.007 0.000 1.872 124 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 124 A C 2.152 179.740 177.584 0.008 0.000 1.187 124 A CA 2.142 54.184 52.037 0.007 0.000 0.614 124 A CB -0.806 18.199 19.000 0.008 0.000 0.826 124 A HN 0.583 nan 8.150 nan 0.000 0.442 125 T N -5.380 109.179 114.554 0.008 0.000 3.037 125 T HA 0.403 4.753 4.350 -0.000 0.000 0.252 125 T C 1.511 176.216 174.700 0.009 0.000 1.073 125 T CA 1.174 63.279 62.100 0.009 0.000 1.091 125 T CB 0.236 69.109 68.868 0.009 0.000 0.935 125 T HN 1.743 nan 8.240 nan 0.000 0.488 126 G N 1.620 110.426 108.800 0.009 0.000 2.179 126 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 126 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 126 G C 0.068 174.974 174.900 0.011 0.000 0.977 126 G CA 0.102 45.208 45.100 0.010 0.000 0.641 126 G HN 0.599 nan 8.290 nan 0.000 0.533 127 K N 0.074 120.480 120.400 0.011 0.000 2.326 127 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 127 K C 0.499 177.107 176.600 0.014 0.000 1.018 127 K CA -0.932 55.362 56.287 0.012 0.000 0.962 127 K CB 0.952 33.459 32.500 0.013 0.000 0.953 127 K HN 0.212 nan 8.250 nan 0.000 0.475 128 L N 4.460 125.691 121.223 0.013 0.000 2.418 128 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 128 L C 1.201 178.082 176.870 0.018 0.000 1.135 128 L CA 0.611 55.458 54.840 0.012 0.000 0.870 128 L CB -0.063 42.000 42.059 0.007 0.000 1.154 128 L HN 0.624 nan 8.230 nan 0.000 0.462 129 I N 3.810 124.392 120.570 0.020 0.000 2.277 129 I HA 0.095 4.265 4.170 -0.000 0.000 0.243 129 I C 0.883 177.019 176.117 0.031 0.000 1.094 129 I CA 0.973 62.295 61.300 0.037 0.000 1.393 129 I CB -0.104 37.920 38.000 0.041 0.000 1.078 129 I HN 0.746 nan 8.210 nan 0.000 0.417 130 A N -0.197 122.615 122.820 -0.012 0.000 2.601 130 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 130 A C -1.276 176.255 177.584 -0.088 0.000 1.075 130 A CA -0.421 51.562 52.037 -0.091 0.000 0.671 130 A CB 1.596 20.486 19.000 -0.183 0.000 1.277 130 A HN 0.131 nan 8.150 nan 0.000 0.417 131 Q N 0.100 119.826 119.800 -0.124 0.000 2.331 131 Q HA 0.617 4.957 4.340 -0.000 0.000 0.272 131 Q C -0.515 175.422 176.000 -0.105 0.000 1.062 131 Q CA -0.452 55.304 55.803 -0.078 0.000 0.806 131 Q CB 2.315 31.026 28.738 -0.044 0.000 1.312 131 Q HN 1.426 nan 8.270 nan 0.000 0.431 132 G N 2.224 110.987 108.800 -0.061 0.000 2.619 132 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 132 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 132 G C -1.725 173.185 174.900 0.016 0.000 1.334 132 G CA -0.591 44.480 45.100 -0.049 0.000 0.934 132 G HN 0.527 nan 8.290 nan 0.000 0.476 133 R N -0.512 120.014 120.500 0.042 0.000 2.750 133 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 133 R C -1.589 174.812 176.300 0.169 0.000 0.972 133 R CA -0.824 55.338 56.100 0.104 0.000 0.912 133 R CB 2.008 32.364 30.300 0.094 0.000 1.187 133 R HN 0.745 nan 8.270 nan 0.000 0.464 134 H N 1.578 120.682 119.070 0.057 0.000 3.096 134 H HA 0.266 4.822 4.556 -0.000 0.000 0.335 134 H C -1.492 173.846 175.328 0.018 0.000 0.990 134 H CA -0.533 55.535 56.048 0.033 0.000 1.393 134 H CB 1.853 31.627 29.762 0.020 0.000 1.742 134 H HN 0.474 nan 8.280 nan 0.000 0.501 135 T N 5.888 120.443 114.554 0.002 0.000 2.767 135 T HA 0.319 4.669 4.350 -0.000 0.000 0.284 135 T C -0.388 174.115 174.700 -0.327 0.000 0.973 135 T CA -0.667 61.299 62.100 -0.224 0.000 0.996 135 T CB 1.072 69.875 68.868 -0.109 0.000 0.927 135 T HN 0.459 nan 8.240 nan 0.000 0.456 136 K N 1.804 121.946 120.400 -0.429 0.000 2.318 136 K HA 0.380 4.700 4.320 -0.000 0.000 0.249 136 K C -0.921 175.556 176.600 -0.204 0.000 0.942 136 K CA -1.004 55.096 56.287 -0.312 0.000 0.808 136 K CB 1.990 34.271 32.500 -0.364 0.000 1.189 136 K HN 0.626 nan 8.250 nan 0.000 0.428 137 H N 2.406 121.368 119.070 -0.180 0.000 2.517 137 H HA 0.223 4.779 4.556 -0.000 0.000 0.317 137 H C 0.193 175.458 175.328 -0.106 0.000 1.080 137 H CA -0.291 55.675 56.048 -0.137 0.000 1.301 137 H CB 0.575 30.284 29.762 -0.089 0.000 1.425 137 H HN 0.521 nan 8.280 nan 0.000 0.471 138 L N 4.022 124.873 121.223 -0.620 0.000 2.470 138 L HA 0.386 4.726 4.340 -0.000 0.000 0.219 138 L C 1.183 177.737 176.870 -0.527 0.000 1.071 138 L CA 0.417 54.996 54.840 -0.435 0.000 0.850 138 L CB -0.160 41.743 42.059 -0.259 0.000 1.040 138 L HN 0.967 nan 8.230 nan 0.000 0.475 139 G N 0.000 108.258 108.800 -0.903 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 44.850 45.100 -0.416 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925