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_A 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 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.002 0.000 0.612 3 S N -0.016 115.686 115.700 0.002 0.000 2.399 3 S HA -0.093 4.377 4.470 0.001 0.000 0.231 3 S C 1.902 176.504 174.600 0.003 0.000 1.022 3 S CA 1.675 59.876 58.200 0.003 0.000 0.983 3 S CB -0.577 62.624 63.200 0.002 0.000 0.803 3 S HN 0.661 nan 8.310 nan 0.000 0.480 4 M N 1.174 120.776 119.600 0.004 0.000 2.099 4 M HA -0.140 4.340 4.480 0.001 0.000 0.262 4 M C 2.034 178.337 176.300 0.005 0.000 1.067 4 M CA 1.463 56.766 55.300 0.005 0.000 1.124 4 M CB -0.596 32.007 32.600 0.005 0.000 1.353 4 M HN 0.198 nan 8.290 nan 0.000 0.410 5 T N 0.269 114.826 114.554 0.005 0.000 2.720 5 T HA -0.268 4.083 4.350 0.001 0.000 0.268 5 T C 1.609 176.311 174.700 0.004 0.000 1.037 5 T CA 1.951 64.053 62.100 0.005 0.000 1.144 5 T CB -0.366 68.504 68.868 0.004 0.000 0.864 5 T HN 0.580 nan 8.240 nan 0.000 0.444 6 Q N 0.681 120.483 119.800 0.004 0.000 2.084 6 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 6 Q C 2.407 178.409 176.000 0.003 0.000 0.978 6 Q CA 1.738 57.543 55.803 0.003 0.000 0.844 6 Q CB -0.196 28.544 28.738 0.003 0.000 0.898 6 Q HN 0.392 nan 8.270 nan 0.000 0.426 7 S N 0.678 116.380 115.700 0.004 0.000 2.353 7 S HA -0.161 4.309 4.470 0.001 0.000 0.222 7 S C 1.773 176.376 174.600 0.005 0.000 1.035 7 S CA 1.266 59.468 58.200 0.004 0.000 1.025 7 S CB -0.408 62.794 63.200 0.004 0.000 0.902 7 S HN 0.400 nan 8.310 nan 0.000 0.440 8 L N 1.961 123.187 121.223 0.006 0.000 2.083 8 L HA 0.008 4.349 4.340 0.001 0.000 0.209 8 L C 2.348 179.222 176.870 0.006 0.000 1.083 8 L CA 1.627 56.471 54.840 0.007 0.000 0.752 8 L CB -0.502 41.562 42.059 0.008 0.000 0.899 8 L HN 0.162 nan 8.230 nan 0.000 0.433 9 R N -0.709 119.794 120.500 0.005 0.000 2.091 9 R HA -0.187 4.154 4.340 0.001 0.000 0.238 9 R C 2.004 178.306 176.300 0.003 0.000 1.136 9 R CA 1.703 57.805 56.100 0.004 0.000 0.959 9 R CB -0.089 30.213 30.300 0.003 0.000 0.856 9 R HN 0.368 nan 8.270 nan 0.000 0.437 10 E N -0.009 120.193 120.200 0.004 0.000 2.107 10 E HA -0.105 4.246 4.350 0.001 0.000 0.191 10 E C 2.108 178.710 176.600 0.004 0.000 0.982 10 E CA 0.930 57.332 56.400 0.003 0.000 0.809 10 E CB -0.293 29.409 29.700 0.003 0.000 0.756 10 E HN 0.207 nan 8.360 nan 0.000 0.459 11 V N 1.646 121.563 119.914 0.005 0.000 2.287 11 V HA -0.250 3.871 4.120 0.001 0.000 0.248 11 V C 2.388 178.485 176.094 0.006 0.000 1.053 11 V CA 1.508 63.811 62.300 0.006 0.000 1.027 11 V CB -0.464 31.364 31.823 0.007 0.000 0.646 11 V HN 0.180 nan 8.190 nan 0.000 0.447 12 I N -0.078 120.495 120.570 0.005 0.000 2.142 12 I HA -0.286 3.885 4.170 0.001 0.000 0.240 12 I C 2.573 178.691 176.117 0.001 0.000 1.078 12 I CA 2.115 63.417 61.300 0.004 0.000 1.343 12 I CB -0.467 37.534 38.000 0.002 0.000 1.046 12 I HN 0.279 nan 8.210 nan 0.000 0.405 13 K N 1.519 121.919 120.400 0.001 0.000 2.044 13 K HA -0.236 4.084 4.320 0.001 0.000 0.210 13 K C 2.149 178.750 176.600 0.001 0.000 1.049 13 K CA 1.861 58.148 56.287 0.001 0.000 0.927 13 K CB -0.230 32.271 32.500 0.001 0.000 0.713 13 K HN 0.295 nan 8.250 nan 0.000 0.443 14 A N 1.800 124.621 122.820 0.002 0.000 1.877 14 A HA -0.176 4.144 4.320 0.001 0.000 0.216 14 A C 2.246 179.832 177.584 0.004 0.000 1.186 14 A CA 2.010 54.049 52.037 0.003 0.000 0.620 14 A CB -0.725 18.277 19.000 0.004 0.000 0.822 14 A HN 0.682 nan 8.150 nan 0.000 0.443 15 M N -0.324 119.279 119.600 0.005 0.000 2.319 15 M HA -0.054 4.427 4.480 0.001 0.000 0.265 15 M C 1.656 177.957 176.300 0.003 0.000 1.068 15 M CA 2.077 57.382 55.300 0.008 0.000 1.118 15 M CB -1.017 31.590 32.600 0.012 0.000 1.395 15 M HN 0.341 nan 8.290 nan 0.000 0.435 16 T N -2.583 111.969 114.554 -0.003 0.000 3.148 16 T HA 0.175 4.525 4.350 0.001 0.000 0.253 16 T C 1.430 176.122 174.700 -0.013 0.000 1.134 16 T CA 0.051 62.143 62.100 -0.013 0.000 1.051 16 T CB -0.143 68.716 68.868 -0.016 0.000 0.959 16 T HN 0.345 nan 8.240 nan 0.000 0.525 17 K N 1.346 121.742 120.400 -0.006 0.000 2.426 17 K HA 0.440 4.761 4.320 0.001 0.000 0.193 17 K C 1.213 177.811 176.600 -0.003 0.000 1.028 17 K CA 0.132 56.416 56.287 -0.005 0.000 1.047 17 K CB -0.216 32.283 32.500 -0.002 0.000 0.821 17 K HN 0.564 nan 8.250 nan 0.000 0.513 18 A N 1.202 124.022 122.820 0.000 0.000 2.327 18 A HA 0.174 4.495 4.320 0.001 0.000 0.255 18 A C 1.068 178.656 177.584 0.006 0.000 1.099 18 A CA -0.165 51.876 52.037 0.007 0.000 0.801 18 A CB 0.370 19.379 19.000 0.014 0.000 1.062 18 A HN 0.177 nan 8.150 nan 0.000 0.496 19 R N -0.133 120.375 120.500 0.014 0.000 2.275 19 R HA -0.048 4.293 4.340 0.001 0.000 0.199 19 R C 0.239 176.560 176.300 0.035 0.000 0.989 19 R CA 0.623 56.733 56.100 0.018 0.000 1.016 19 R CB -0.325 29.986 30.300 0.018 0.000 0.918 19 R HN 0.902 nan 8.270 nan 0.000 0.473 20 N N -0.355 118.372 118.700 0.045 0.000 2.322 20 N HA -0.116 4.625 4.740 0.001 0.000 0.270 20 N C 0.553 176.134 175.510 0.118 0.000 1.286 20 N CA -0.249 52.852 53.050 0.086 0.000 0.948 20 N CB -0.044 38.491 38.487 0.080 0.000 1.164 20 N HN -0.175 nan 8.380 nan 0.000 0.551 21 F N -0.076 119.874 119.950 0.000 0.000 2.333 21 F HA -0.018 4.509 4.527 0.001 0.000 0.300 21 F C 1.784 177.586 175.800 0.004 0.000 1.083 21 F CA 1.078 59.078 58.000 -0.000 0.000 1.395 21 F CB -0.139 38.859 39.000 -0.003 0.000 1.056 21 F HN 0.443 nan 8.300 nan 0.000 0.529 22 E N 0.669 120.894 120.200 0.041 0.000 2.267 22 E HA -0.252 4.099 4.350 0.001 0.000 0.197 22 E C 2.252 178.793 176.600 -0.099 0.000 0.998 22 E CA 1.094 57.479 56.400 -0.025 0.000 0.830 22 E CB -0.597 29.115 29.700 0.020 0.000 0.751 22 E HN 0.612 nan 8.360 nan 0.000 0.491 23 R N 1.347 121.784 120.500 -0.104 0.000 2.127 23 R HA -0.107 4.233 4.340 0.001 0.000 0.238 23 R C 2.181 178.393 176.300 -0.147 0.000 1.134 23 R CA 1.738 57.777 56.100 -0.101 0.000 0.975 23 R CB -1.120 29.136 30.300 -0.074 0.000 0.865 23 R HN 0.204 nan 8.270 nan 0.000 0.447 24 V N -0.829 118.910 119.914 -0.291 0.000 3.078 24 V HA 0.005 4.126 4.120 0.001 0.000 0.265 24 V C 1.669 177.684 176.094 -0.133 0.000 1.122 24 V CA 1.168 63.302 62.300 -0.277 0.000 1.141 24 V CB -0.423 31.067 31.823 -0.555 0.000 0.735 24 V HN 0.283 nan 8.190 nan 0.000 0.498 25 L N 0.857 122.005 121.223 -0.124 0.000 2.653 25 L HA 0.374 4.715 4.340 0.001 0.000 0.231 25 L C 2.400 179.253 176.870 -0.028 0.000 1.153 25 L CA 0.518 55.317 54.840 -0.067 0.000 0.933 25 L CB -0.552 41.467 42.059 -0.065 0.000 1.175 25 L HN 0.440 nan 8.230 nan 0.000 0.473 26 G N 0.548 109.339 108.800 -0.015 0.000 2.475 26 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 26 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 26 G C 1.586 176.497 174.900 0.018 0.000 1.125 26 G CA 0.491 45.590 45.100 -0.002 0.000 0.755 26 G HN 0.161 nan 8.290 nan 0.000 0.565 27 K N 0.490 120.922 120.400 0.053 0.000 2.444 27 K HA 0.168 4.488 4.320 0.001 0.000 0.193 27 K C 1.322 177.929 176.600 0.012 0.000 1.024 27 K CA -0.324 56.000 56.287 0.062 0.000 1.077 27 K CB -0.313 32.289 32.500 0.171 0.000 0.833 27 K HN 0.662 nan 8.250 nan 0.000 0.517 28 I N 0.099 120.660 120.570 -0.015 0.000 2.779 28 I HA 0.100 4.271 4.170 0.001 0.000 0.285 28 I C 0.105 176.215 176.117 -0.012 0.000 1.134 28 I CA -0.379 60.904 61.300 -0.029 0.000 1.398 28 I CB 0.750 38.728 38.000 -0.038 0.000 1.404 28 I HN -0.107 nan 8.210 nan 0.000 0.587 29 T N 4.182 118.729 114.554 -0.011 0.000 2.856 29 T HA 0.581 4.932 4.350 0.001 0.000 0.283 29 T C -0.606 174.092 174.700 -0.004 0.000 1.008 29 T CA -0.846 61.251 62.100 -0.005 0.000 0.997 29 T CB 1.889 70.755 68.868 -0.002 0.000 0.992 29 T HN 0.636 nan 8.240 nan 0.000 0.454 30 L N 3.792 125.015 121.223 -0.001 0.000 2.276 30 L HA 0.507 4.848 4.340 0.001 0.000 0.286 30 L C 0.714 177.585 176.870 0.001 0.000 1.061 30 L CA -0.075 54.766 54.840 0.001 0.000 0.807 30 L CB 1.026 43.086 42.059 0.003 0.000 1.177 30 L HN 0.702 nan 8.230 nan 0.000 0.429 31 V N 2.374 122.289 119.914 0.002 0.000 2.436 31 V HA 0.219 4.340 4.120 0.001 0.000 0.240 31 V C 0.606 176.701 176.094 0.003 0.000 1.040 31 V CA 1.169 63.470 62.300 0.002 0.000 1.052 31 V CB -0.032 31.792 31.823 0.001 0.000 0.707 31 V HN 0.911 nan 8.190 nan 0.000 0.469 32 S N -0.871 114.831 115.700 0.005 0.000 2.535 32 S HA 0.817 5.287 4.470 0.001 0.000 0.272 32 S C -0.875 173.730 174.600 0.009 0.000 1.149 32 S CA -0.166 58.037 58.200 0.005 0.000 0.888 32 S CB 2.046 65.249 63.200 0.004 0.000 1.110 32 S HN 0.657 nan 8.310 nan 0.000 0.463 33 A N 1.187 124.012 122.820 0.009 0.000 2.331 33 A HA 1.002 5.323 4.320 0.001 0.000 0.320 33 A C -0.051 177.540 177.584 0.011 0.000 1.138 33 A CA -0.416 51.628 52.037 0.012 0.000 0.790 33 A CB 1.025 20.032 19.000 0.011 0.000 1.206 33 A HN 1.959 nan 8.150 nan 0.000 0.470 34 A N 2.746 125.575 122.820 0.014 0.000 2.569 34 A HA 0.925 5.245 4.320 0.001 0.000 0.290 34 A C -3.102 174.492 177.584 0.018 0.000 1.136 34 A CA -1.860 50.184 52.037 0.013 0.000 0.710 34 A CB 0.838 19.844 19.000 0.010 0.000 1.303 34 A HN 0.506 nan 8.150 nan 0.000 0.413 35 P HA 0.239 nan 4.420 nan 0.000 0.258 35 P C 0.930 178.248 177.300 0.029 0.000 1.187 35 P CA 2.300 65.411 63.100 0.019 0.000 0.767 35 P CB 0.226 31.935 31.700 0.015 0.000 0.770 36 G N 2.131 110.951 108.800 0.033 0.000 2.166 36 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 36 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 36 G C 0.086 175.032 174.900 0.077 0.000 0.986 36 G CA 0.462 45.592 45.100 0.050 0.000 0.683 36 G HN 0.695 nan 8.290 nan 0.000 0.527 37 K N -0.611 119.826 120.400 0.062 0.000 2.553 37 K HA 0.620 4.940 4.320 0.001 0.000 0.250 37 K C -1.152 175.477 176.600 0.048 0.000 0.953 37 K CA -0.754 55.577 56.287 0.074 0.000 0.800 37 K CB 2.226 34.759 32.500 0.055 0.000 1.243 37 K HN 0.170 nan 8.250 nan 0.000 0.435 38 V N 5.571 125.516 119.914 0.052 0.000 2.709 38 V HA 0.540 4.660 4.120 0.001 0.000 0.308 38 V C -0.712 175.401 176.094 0.032 0.000 1.062 38 V CA -0.758 61.563 62.300 0.035 0.000 0.901 38 V CB 1.873 33.715 31.823 0.032 0.000 1.003 38 V HN 0.680 nan 8.190 nan 0.000 0.425 39 I N 3.716 124.298 120.570 0.020 0.000 2.418 39 I HA 0.560 4.731 4.170 0.001 0.000 0.287 39 I C -0.497 175.625 176.117 0.008 0.000 1.008 39 I CA -0.139 61.170 61.300 0.014 0.000 1.104 39 I CB 1.695 39.700 38.000 0.009 0.000 1.264 39 I HN 0.530 nan 8.210 nan 0.000 0.438 40 C N 4.276 123.579 119.300 0.005 0.000 2.719 40 C HA 0.647 5.107 4.460 0.001 0.000 0.327 40 C C -0.035 174.951 174.990 -0.007 0.000 1.238 40 C CA -0.488 58.529 59.018 -0.002 0.000 1.727 40 C CB 2.119 29.856 27.740 -0.005 0.000 2.256 40 C HN 0.716 nan 8.230 nan 0.000 0.489 41 E N 0.424 120.616 120.200 -0.013 0.000 2.416 41 E HA 0.693 5.043 4.350 0.001 0.000 0.273 41 E C -1.290 175.292 176.600 -0.030 0.000 0.935 41 E CA -0.545 55.844 56.400 -0.017 0.000 0.784 41 E CB 2.353 32.047 29.700 -0.009 0.000 1.301 41 E HN 0.579 nan 8.360 nan 0.000 0.454 42 M N 1.639 121.216 119.600 -0.039 0.000 2.365 42 M HA 0.279 4.760 4.480 0.001 0.000 0.288 42 M C -2.023 174.252 176.300 -0.042 0.000 1.152 42 M CA -0.600 54.661 55.300 -0.064 0.000 0.948 42 M CB 2.185 34.697 32.600 -0.145 0.000 1.729 42 M HN 0.337 nan 8.290 nan 0.000 0.487 43 K N 3.353 123.749 120.400 -0.008 0.000 2.227 43 K HA 0.522 4.843 4.320 0.001 0.000 0.280 43 K C -1.291 175.356 176.600 0.078 0.000 1.041 43 K CA -0.524 55.781 56.287 0.030 0.000 0.905 43 K CB 1.232 33.760 32.500 0.047 0.000 1.068 43 K HN 0.592 nan 8.250 nan 0.000 0.470 44 V N 5.125 125.089 119.914 0.082 0.000 2.446 44 V HA 0.054 4.174 4.120 0.001 0.000 0.276 44 V C 0.230 176.461 176.094 0.228 0.000 1.030 44 V CA 0.263 62.672 62.300 0.182 0.000 1.033 44 V CB 0.391 32.275 31.823 0.103 0.000 0.993 44 V HN 0.843 nan 8.190 nan 0.000 0.477 45 E N 2.713 123.132 120.200 0.366 0.000 2.303 45 E HA 0.283 4.634 4.350 0.001 0.000 0.254 45 E C 0.827 177.397 176.600 -0.049 0.000 0.979 45 E CA -0.726 55.707 56.400 0.054 0.000 0.843 45 E CB 1.641 31.307 29.700 -0.057 0.000 1.245 45 E HN 0.690 nan 8.360 nan 0.000 0.413 46 E N 1.258 121.414 120.200 -0.073 0.000 2.070 46 E HA -0.289 4.061 4.350 0.001 0.000 0.197 46 E C 1.613 178.147 176.600 -0.109 0.000 1.004 46 E CA 2.078 58.440 56.400 -0.062 0.000 0.805 46 E CB 0.014 29.683 29.700 -0.051 0.000 0.744 46 E HN 0.576 nan 8.360 nan 0.000 0.451 47 E N -0.916 119.140 120.200 -0.240 0.000 2.331 47 E HA -0.221 4.130 4.350 0.001 0.000 0.199 47 E C 1.161 177.632 176.600 -0.214 0.000 1.008 47 E CA 1.537 57.781 56.400 -0.260 0.000 0.843 47 E CB -0.351 29.146 29.700 -0.339 0.000 0.761 47 E HN 0.590 nan 8.360 nan 0.000 0.507 48 H N 0.461 119.534 119.070 0.006 0.000 2.551 48 H HA 0.119 4.676 4.556 0.002 0.000 0.271 48 H C 0.444 175.810 175.328 0.063 0.000 0.984 48 H CA 0.437 56.497 56.048 0.020 0.000 1.164 48 H CB 0.653 30.426 29.762 0.018 0.000 1.437 48 H HN 0.210 nan 8.280 nan 0.000 0.550 49 T N -0.571 114.066 114.554 0.138 0.000 2.944 49 T HA 0.261 4.611 4.350 0.001 0.000 0.284 49 T C 0.506 175.308 174.700 0.170 0.000 1.010 49 T CA -1.107 61.073 62.100 0.133 0.000 1.025 49 T CB 2.019 70.932 68.868 0.076 0.000 1.079 49 T HN 0.269 nan 8.240 nan 0.000 0.516 50 N N 0.362 119.145 118.700 0.138 0.000 2.514 50 N HA 0.507 5.248 4.740 0.001 0.000 0.299 50 N C 1.258 176.803 175.510 0.058 0.000 1.292 50 N CA -0.488 52.638 53.050 0.126 0.000 0.963 50 N CB -0.244 38.190 38.487 -0.089 0.000 1.124 50 N HN 0.734 nan 8.380 nan 0.000 0.580 51 A N -0.812 122.026 122.820 0.030 0.000 2.168 51 A HA 0.060 4.381 4.320 0.001 0.000 0.215 51 A C 1.547 179.132 177.584 0.002 0.000 1.152 51 A CA 0.844 52.892 52.037 0.017 0.000 0.716 51 A CB -1.120 17.887 19.000 0.012 0.000 0.794 51 A HN 0.698 nan 8.150 nan 0.000 0.465 52 I N -5.540 115.024 120.570 -0.010 0.000 3.941 52 I HA 0.520 4.691 4.170 0.001 0.000 0.335 52 I C 0.999 177.114 176.117 -0.003 0.000 1.402 52 I CA 0.379 61.672 61.300 -0.012 0.000 1.112 52 I CB -0.026 37.959 38.000 -0.026 0.000 1.043 52 I HN 0.227 nan 8.210 nan 0.000 0.395 53 G N 2.167 110.972 108.800 0.009 0.000 2.143 53 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 53 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 53 G C 0.227 175.141 174.900 0.023 0.000 0.991 53 G CA 0.519 45.630 45.100 0.018 0.000 0.689 53 G HN 0.768 nan 8.290 nan 0.000 0.522 54 T N -2.436 112.128 114.554 0.017 0.000 2.949 54 T HA 0.718 5.069 4.350 0.001 0.000 0.287 54 T C 0.306 175.034 174.700 0.047 0.000 1.034 54 T CA -0.634 61.480 62.100 0.023 0.000 1.018 54 T CB 2.261 71.130 68.868 0.002 0.000 1.135 54 T HN 1.193 nan 8.240 nan 0.000 0.532 55 L N 2.266 123.527 121.223 0.063 0.000 2.601 55 L HA 0.185 4.525 4.340 0.001 0.000 0.277 55 L C 0.287 177.219 176.870 0.104 0.000 1.219 55 L CA 0.349 55.249 54.840 0.100 0.000 0.915 55 L CB -0.763 41.348 42.059 0.087 0.000 1.160 55 L HN 0.892 nan 8.230 nan 0.000 0.494 56 H N 3.636 122.742 119.070 0.059 0.000 2.848 56 H HA 0.234 4.791 4.556 0.001 0.000 0.317 56 H C 1.350 176.709 175.328 0.053 0.000 1.046 56 H CA 0.787 56.858 56.048 0.040 0.000 1.470 56 H CB 1.211 31.006 29.762 0.056 0.000 1.483 56 H HN 0.875 nan 8.280 nan 0.000 0.548 57 G N 3.132 111.896 108.800 -0.059 0.000 2.507 57 G HA2 -0.324 3.636 3.960 0.001 0.000 0.221 57 G HA3 -0.324 3.636 3.960 0.001 0.000 0.221 57 G C 1.666 176.761 174.900 0.325 0.000 1.119 57 G CA 0.664 45.790 45.100 0.044 0.000 0.751 57 G HN 0.764 nan 8.290 nan 0.000 0.574 58 G N 0.258 109.379 108.800 0.536 0.000 2.448 58 G HA2 0.001 3.962 3.960 0.001 0.000 0.218 58 G HA3 0.001 3.962 3.960 0.001 0.000 0.218 58 G C 1.651 176.696 174.900 0.242 0.000 1.135 58 G CA 0.849 46.147 45.100 0.330 0.000 0.784 58 G HN 0.406 nan 8.290 nan 0.000 0.543 59 L N 0.975 122.341 121.223 0.238 0.000 2.109 59 L HA 0.103 4.444 4.340 0.001 0.000 0.207 59 L C 2.779 179.728 176.870 0.130 0.000 1.086 59 L CA 2.119 57.049 54.840 0.150 0.000 0.760 59 L CB -0.939 41.194 42.059 0.123 0.000 0.910 59 L HN 0.123 nan 8.230 nan 0.000 0.437 60 T N 0.128 114.789 114.554 0.178 0.000 2.720 60 T HA -0.207 4.143 4.350 0.001 0.000 0.268 60 T C 1.916 176.674 174.700 0.097 0.000 1.037 60 T CA 1.524 63.712 62.100 0.147 0.000 1.144 60 T CB -0.557 68.466 68.868 0.258 0.000 0.864 60 T HN 0.525 nan 8.240 nan 0.000 0.444 61 A N 1.193 124.096 122.820 0.139 0.000 1.902 61 A HA -0.120 4.201 4.320 0.001 0.000 0.217 61 A C 2.566 180.172 177.584 0.036 0.000 1.181 61 A CA 2.050 54.128 52.037 0.068 0.000 0.623 61 A CB -1.190 17.872 19.000 0.103 0.000 0.818 61 A HN 0.484 nan 8.150 nan 0.000 0.443 62 T N 0.476 115.087 114.554 0.094 0.000 2.777 62 T HA -0.077 4.274 4.350 0.001 0.000 0.266 62 T C 1.816 176.544 174.700 0.046 0.000 1.040 62 T CA 1.415 63.580 62.100 0.109 0.000 1.141 62 T CB -0.389 68.597 68.868 0.198 0.000 0.868 62 T HN 0.359 nan 8.240 nan 0.000 0.444 63 L N 0.665 121.905 121.223 0.028 0.000 2.012 63 L HA -0.127 4.214 4.340 0.001 0.000 0.210 63 L C 2.683 179.553 176.870 -0.001 0.000 1.073 63 L CA 1.025 55.868 54.840 0.004 0.000 0.748 63 L CB -0.771 41.284 42.059 -0.006 0.000 0.891 63 L HN 0.135 nan 8.230 nan 0.000 0.431 64 V N -0.053 119.851 119.914 -0.017 0.000 2.255 64 V HA -0.363 3.758 4.120 0.001 0.000 0.247 64 V C 2.323 178.385 176.094 -0.054 0.000 1.051 64 V CA 2.216 64.493 62.300 -0.039 0.000 1.018 64 V CB -0.532 31.244 31.823 -0.078 0.000 0.641 64 V HN 0.536 nan 8.190 nan 0.000 0.445 65 D N 0.221 120.545 120.400 -0.126 0.000 2.103 65 D HA -0.200 4.441 4.640 0.001 0.000 0.190 65 D C 1.922 178.253 176.300 0.052 0.000 0.997 65 D CA 2.153 56.056 54.000 -0.162 0.000 0.833 65 D CB -0.330 40.398 40.800 -0.119 0.000 0.961 65 D HN 0.435 nan 8.370 nan 0.000 0.447 66 N N -0.542 118.185 118.700 0.045 0.000 2.142 66 N HA -0.061 4.680 4.740 0.001 0.000 0.186 66 N C 1.707 177.251 175.510 0.056 0.000 1.023 66 N CA 0.739 53.825 53.050 0.059 0.000 0.852 66 N CB -0.096 38.416 38.487 0.041 0.000 0.998 66 N HN 0.233 nan 8.380 nan 0.000 0.424 67 I N 0.473 121.069 120.570 0.043 0.000 2.353 67 I HA -0.132 4.038 4.170 0.001 0.000 0.248 67 I C 2.228 178.378 176.117 0.056 0.000 1.119 67 I CA 0.989 62.313 61.300 0.039 0.000 1.417 67 I CB -1.636 36.380 38.000 0.026 0.000 1.078 67 I HN 0.166 nan 8.210 nan 0.000 0.421 68 S N 0.161 115.911 115.700 0.083 0.000 2.368 68 S HA -0.169 4.301 4.470 0.001 0.000 0.225 68 S C 2.015 176.659 174.600 0.074 0.000 1.030 68 S CA 1.773 60.032 58.200 0.098 0.000 0.999 68 S CB -1.137 62.176 63.200 0.187 0.000 0.844 68 S HN 0.404 nan 8.310 nan 0.000 0.459 69 T N 2.699 117.312 114.554 0.097 0.000 2.788 69 T HA 0.034 4.384 4.350 0.001 0.000 0.268 69 T C 1.822 176.540 174.700 0.031 0.000 1.044 69 T CA 1.748 63.881 62.100 0.055 0.000 1.139 69 T CB -0.469 68.448 68.868 0.081 0.000 0.867 69 T HN 0.425 nan 8.240 nan 0.000 0.454 70 M N 0.929 120.550 119.600 0.036 0.000 2.159 70 M HA -0.026 4.455 4.480 0.001 0.000 0.263 70 M C 2.826 179.139 176.300 0.022 0.000 1.063 70 M CA 1.466 56.782 55.300 0.026 0.000 1.110 70 M CB -0.481 32.135 32.600 0.025 0.000 1.374 70 M HN 0.285 nan 8.290 nan 0.000 0.411 71 A N 0.676 123.512 122.820 0.028 0.000 1.933 71 A HA -0.111 4.209 4.320 0.001 0.000 0.218 71 A C 2.121 179.714 177.584 0.015 0.000 1.175 71 A CA 1.368 53.422 52.037 0.029 0.000 0.628 71 A CB -0.916 18.109 19.000 0.042 0.000 0.814 71 A HN 0.458 nan 8.150 nan 0.000 0.444 72 L N -0.671 120.552 121.223 0.001 0.000 2.131 72 L HA -0.154 4.187 4.340 0.001 0.000 0.210 72 L C 2.440 179.303 176.870 -0.011 0.000 1.092 72 L CA 0.829 55.659 54.840 -0.016 0.000 0.759 72 L CB -0.467 41.566 42.059 -0.043 0.000 0.903 72 L HN 0.371 nan 8.230 nan 0.000 0.435 73 L N -1.001 120.221 121.223 -0.003 0.000 2.141 73 L HA -0.181 4.160 4.340 0.001 0.000 0.209 73 L C 1.581 178.452 176.870 0.002 0.000 1.094 73 L CA 0.513 55.352 54.840 -0.001 0.000 0.763 73 L CB -0.433 41.629 42.059 0.004 0.000 0.908 73 L HN 0.363 nan 8.230 nan 0.000 0.437 74 C N 0.878 120.182 119.300 0.006 0.000 2.389 74 C HA 0.171 4.632 4.460 0.001 0.000 0.416 74 C C 1.241 176.236 174.990 0.008 0.000 1.304 74 C CA -0.372 58.651 59.018 0.009 0.000 1.675 74 C CB -2.150 25.598 27.740 0.014 0.000 1.989 74 C HN 0.462 nan 8.230 nan 0.000 0.591 75 T N -3.885 110.670 114.554 0.003 0.000 2.887 75 T HA 0.398 4.749 4.350 0.001 0.000 0.292 75 T C 0.648 175.347 174.700 -0.001 0.000 1.087 75 T CA -0.338 61.764 62.100 0.002 0.000 1.009 75 T CB 1.699 70.566 68.868 -0.001 0.000 1.203 75 T HN 0.097 nan 8.240 nan 0.000 0.518 76 E N 0.599 120.798 120.200 -0.001 0.000 2.085 76 E HA -0.155 4.195 4.350 0.001 0.000 0.194 76 E C 2.160 178.755 176.600 -0.008 0.000 0.994 76 E CA 1.544 57.942 56.400 -0.003 0.000 0.801 76 E CB -0.213 29.486 29.700 -0.002 0.000 0.743 76 E HN 0.616 nan 8.360 nan 0.000 0.453 77 R N -0.075 120.418 120.500 -0.012 0.000 2.083 77 R HA -0.066 4.274 4.340 0.001 0.000 0.237 77 R C 1.647 177.935 176.300 -0.020 0.000 1.137 77 R CA 2.001 58.089 56.100 -0.020 0.000 0.951 77 R CB -0.952 29.331 30.300 -0.029 0.000 0.851 77 R HN 0.350 nan 8.270 nan 0.000 0.434 78 G N -1.550 107.239 108.800 -0.018 0.000 2.168 78 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 78 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 78 G C 0.057 174.946 174.900 -0.020 0.000 0.997 78 G CA 0.521 45.612 45.100 -0.015 0.000 0.708 78 G HN 0.743 nan 8.290 nan 0.000 0.520 79 A N 0.475 123.276 122.820 -0.031 0.000 2.362 79 A HA 0.738 5.059 4.320 0.001 0.000 0.276 79 A C -0.046 177.514 177.584 -0.040 0.000 1.153 79 A CA -0.682 51.333 52.037 -0.037 0.000 0.813 79 A CB 0.923 19.891 19.000 -0.053 0.000 1.081 79 A HN 0.144 nan 8.150 nan 0.000 0.507 80 P HA 0.083 nan 4.420 nan 0.000 0.222 80 P C 0.947 178.223 177.300 -0.040 0.000 1.153 80 P CA 1.322 64.407 63.100 -0.024 0.000 0.798 80 P CB -0.076 31.623 31.700 -0.002 0.000 0.796 81 G N 0.010 108.787 108.800 -0.040 0.000 2.804 81 G HA2 -0.063 3.898 3.960 0.001 0.000 0.230 81 G HA3 -0.063 3.898 3.960 0.001 0.000 0.230 81 G C -0.435 174.459 174.900 -0.011 0.000 1.386 81 G CA -0.174 44.900 45.100 -0.044 0.000 0.875 81 G HN 0.469 nan 8.290 nan 0.000 0.557 82 V N -3.181 116.737 119.914 0.007 0.000 2.823 82 V HA 0.877 4.998 4.120 0.001 0.000 0.312 82 V C 0.515 176.621 176.094 0.021 0.000 1.072 82 V CA -0.118 62.198 62.300 0.027 0.000 0.937 82 V CB 1.684 33.527 31.823 0.034 0.000 1.013 82 V HN 1.556 nan 8.190 nan 0.000 0.430 83 S N 2.322 118.067 115.700 0.076 0.000 2.549 83 S HA 0.393 4.863 4.470 0.001 0.000 0.283 83 S C 0.763 175.403 174.600 0.066 0.000 1.320 83 S CA -0.228 58.056 58.200 0.141 0.000 1.058 83 S CB 1.482 64.856 63.200 0.290 0.000 0.882 83 S HN 0.754 nan 8.310 nan 0.000 0.498 84 V N 1.505 121.447 119.914 0.046 0.000 2.854 84 V HA 0.246 4.367 4.120 0.001 0.000 0.236 84 V C 0.263 176.390 176.094 0.056 0.000 1.157 84 V CA 0.685 63.003 62.300 0.029 0.000 1.187 84 V CB 0.081 31.905 31.823 0.002 0.000 0.949 84 V HN 0.701 nan 8.190 nan 0.000 0.488 85 D N 0.113 120.565 120.400 0.086 0.000 2.879 85 D HA 0.502 5.142 4.640 0.001 0.000 0.236 85 D C -1.313 175.078 176.300 0.152 0.000 1.171 85 D CA -0.134 53.924 54.000 0.096 0.000 0.868 85 D CB 2.670 43.520 40.800 0.084 0.000 1.598 85 D HN 0.018 nan 8.370 nan 0.000 0.497 86 M N 2.451 122.109 119.600 0.098 0.000 2.446 86 M HA 0.345 4.826 4.480 0.001 0.000 0.294 86 M C -2.044 174.274 176.300 0.029 0.000 1.158 86 M CA -0.480 54.858 55.300 0.064 0.000 0.899 86 M CB 2.183 34.761 32.600 -0.037 0.000 1.687 86 M HN 0.495 nan 8.290 nan 0.000 0.455 87 N N 3.607 122.316 118.700 0.014 0.000 2.329 87 N HA 0.811 5.552 4.740 0.001 0.000 0.282 87 N C -1.905 173.574 175.510 -0.052 0.000 1.198 87 N CA -0.684 52.364 53.050 -0.003 0.000 0.790 87 N CB 1.961 40.455 38.487 0.011 0.000 1.579 87 N HN 0.632 nan 8.380 nan 0.000 0.475 88 I N -0.059 120.458 120.570 -0.089 0.000 2.722 88 I HA 0.443 4.613 4.170 0.001 0.000 0.295 88 I C -0.917 175.022 176.117 -0.296 0.000 1.161 88 I CA -0.590 60.560 61.300 -0.249 0.000 1.032 88 I CB 2.731 40.483 38.000 -0.413 0.000 1.244 88 I HN 0.528 nan 8.210 nan 0.000 0.421 89 T N 4.014 118.366 114.554 -0.336 0.000 2.824 89 T HA 0.527 4.878 4.350 0.001 0.000 0.282 89 T C -1.165 173.354 174.700 -0.303 0.000 0.993 89 T CA -0.486 61.490 62.100 -0.206 0.000 0.967 89 T CB 0.711 69.533 68.868 -0.076 0.000 0.960 89 T HN 0.188 nan 8.240 nan 0.000 0.441 90 Y N 2.598 122.901 120.300 0.006 0.000 2.369 90 Y HA 0.396 4.947 4.550 0.002 0.000 0.337 90 Y C 1.123 177.025 175.900 0.003 0.000 0.961 90 Y CA -0.723 57.380 58.100 0.004 0.000 1.186 90 Y CB 1.098 39.557 38.460 -0.002 0.000 1.139 90 Y HN 0.603 nan 8.280 nan 0.000 0.494 91 M N 1.010 120.678 119.600 0.113 0.000 2.567 91 M HA 0.110 4.591 4.480 0.001 0.000 0.261 91 M C -0.020 176.319 176.300 0.064 0.000 1.180 91 M CA 0.338 55.680 55.300 0.071 0.000 1.143 91 M CB 0.708 33.330 32.600 0.036 0.000 1.319 91 M HN 0.581 nan 8.290 nan 0.000 0.490 92 S N -0.549 115.194 115.700 0.072 0.000 2.537 92 S HA 0.623 5.093 4.470 0.001 0.000 0.270 92 S C -3.067 171.570 174.600 0.062 0.000 1.142 92 S CA -1.395 56.837 58.200 0.054 0.000 0.870 92 S CB 1.356 64.578 63.200 0.036 0.000 1.112 92 S HN -0.195 nan 8.310 nan 0.000 0.466 93 P HA 0.480 nan 4.420 nan 0.000 0.275 93 P C -0.998 176.325 177.300 0.039 0.000 1.227 93 P CA -0.269 62.854 63.100 0.038 0.000 0.781 93 P CB 0.585 32.295 31.700 0.017 0.000 0.906 94 A N 3.458 126.305 122.820 0.045 0.000 2.252 94 A HA 0.344 4.664 4.320 0.001 0.000 0.309 94 A C 0.126 177.733 177.584 0.037 0.000 1.285 94 A CA -0.569 51.492 52.037 0.039 0.000 0.900 94 A CB 0.032 19.057 19.000 0.043 0.000 1.157 94 A HN 0.406 nan 8.150 nan 0.000 0.536 95 K N 1.508 121.926 120.400 0.031 0.000 2.118 95 K HA 0.323 4.644 4.320 0.001 0.000 0.264 95 K C -0.171 176.451 176.600 0.038 0.000 1.000 95 K CA -0.799 55.506 56.287 0.030 0.000 0.929 95 K CB 1.033 33.546 32.500 0.022 0.000 1.021 95 K HN 0.611 nan 8.250 nan 0.000 0.463 96 L N 1.756 123.003 121.223 0.039 0.000 2.678 96 L HA -0.114 4.227 4.340 0.001 0.000 0.285 96 L C 1.106 177.998 176.870 0.037 0.000 1.233 96 L CA 2.183 57.049 54.840 0.043 0.000 0.920 96 L CB -0.412 41.666 42.059 0.031 0.000 1.176 96 L HN 0.980 nan 8.230 nan 0.000 0.495 97 G N 2.372 111.199 108.800 0.045 0.000 2.217 97 G HA2 -0.247 3.713 3.960 0.001 0.000 0.246 97 G HA3 -0.247 3.713 3.960 0.001 0.000 0.246 97 G C 0.351 175.270 174.900 0.031 0.000 0.990 97 G CA 0.251 45.372 45.100 0.035 0.000 0.627 97 G HN 0.658 nan 8.290 nan 0.000 0.522 98 E N 1.469 121.688 120.200 0.032 0.000 2.373 98 E HA 0.307 4.658 4.350 0.001 0.000 0.267 98 E C -0.588 176.025 176.600 0.021 0.000 1.032 98 E CA -0.261 56.154 56.400 0.024 0.000 0.889 98 E CB 0.551 30.265 29.700 0.024 0.000 0.984 98 E HN 0.308 nan 8.360 nan 0.000 0.425 99 D N 3.005 123.413 120.400 0.014 0.000 2.225 99 D HA 0.251 4.892 4.640 0.001 0.000 0.248 99 D C 0.099 176.401 176.300 0.003 0.000 1.096 99 D CA -0.128 53.877 54.000 0.007 0.000 0.863 99 D CB 0.985 41.789 40.800 0.006 0.000 1.156 99 D HN 0.348 nan 8.370 nan 0.000 0.450 100 I N -1.611 118.955 120.570 -0.006 0.000 2.693 100 I HA 0.629 4.799 4.170 0.001 0.000 0.303 100 I C -0.859 175.252 176.117 -0.010 0.000 1.025 100 I CA -0.986 60.310 61.300 -0.007 0.000 1.086 100 I CB 2.034 40.028 38.000 -0.011 0.000 1.268 100 I HN -0.079 nan 8.210 nan 0.000 0.440 101 V N 5.308 125.220 119.914 -0.005 0.000 2.495 101 V HA 0.482 4.603 4.120 0.001 0.000 0.298 101 V C -0.280 175.813 176.094 -0.001 0.000 1.031 101 V CA -0.389 61.908 62.300 -0.003 0.000 0.871 101 V CB 1.597 33.420 31.823 0.000 0.000 0.988 101 V HN 0.538 nan 8.190 nan 0.000 0.432 102 I N 3.367 123.936 120.570 -0.001 0.000 2.382 102 I HA 0.463 4.634 4.170 0.001 0.000 0.286 102 I C 0.149 176.276 176.117 0.017 0.000 1.002 102 I CA 0.112 61.414 61.300 0.005 0.000 1.135 102 I CB 1.879 39.878 38.000 -0.003 0.000 1.288 102 I HN 0.532 nan 8.210 nan 0.000 0.448 103 T N 5.632 120.204 114.554 0.029 0.000 2.791 103 T HA 0.757 5.107 4.350 0.001 0.000 0.288 103 T C -0.210 174.541 174.700 0.086 0.000 0.999 103 T CA -0.601 61.527 62.100 0.047 0.000 0.952 103 T CB 1.221 70.112 68.868 0.037 0.000 0.938 103 T HN 0.619 nan 8.240 nan 0.000 0.444 104 A N 3.793 126.669 122.820 0.093 0.000 2.342 104 A HA 0.822 5.143 4.320 0.001 0.000 0.323 104 A C -0.554 177.135 177.584 0.175 0.000 1.125 104 A CA -0.851 51.252 52.037 0.109 0.000 0.785 104 A CB 0.485 19.525 19.000 0.067 0.000 1.221 104 A HN 1.086 nan 8.150 nan 0.000 0.463 105 H N -1.131 117.956 119.070 0.027 0.000 2.895 105 H HA 0.701 5.257 4.556 -0.000 0.000 0.373 105 H C -1.466 173.882 175.328 0.035 0.000 1.174 105 H CA -1.161 54.902 56.048 0.026 0.000 1.144 105 H CB 1.278 31.052 29.762 0.019 0.000 1.793 105 H HN 0.345 nan 8.280 nan 0.000 0.551 106 V N 3.939 123.876 119.914 0.038 0.000 2.461 106 V HA 0.026 4.147 4.120 0.001 0.000 0.275 106 V C 1.058 177.154 176.094 0.004 0.000 1.047 106 V CA -0.282 62.014 62.300 -0.008 0.000 0.955 106 V CB 0.688 32.528 31.823 0.028 0.000 0.988 106 V HN 0.794 nan 8.190 nan 0.000 0.471 107 L N 3.334 124.537 121.223 -0.032 0.000 2.202 107 L HA 0.286 4.627 4.340 0.001 0.000 0.205 107 L C 1.009 177.915 176.870 0.060 0.000 1.083 107 L CA 0.926 55.767 54.840 0.002 0.000 0.790 107 L CB 0.052 42.095 42.059 -0.028 0.000 0.942 107 L HN 0.579 nan 8.230 nan 0.000 0.452 108 K N 0.296 120.768 120.400 0.121 0.000 2.610 108 K HA 0.241 4.562 4.320 0.001 0.000 0.267 108 K C -1.988 174.734 176.600 0.202 0.000 0.943 108 K CA -0.453 55.922 56.287 0.146 0.000 0.862 108 K CB 1.974 34.546 32.500 0.121 0.000 1.376 108 K HN 0.110 nan 8.250 nan 0.000 0.412 109 Q N 1.516 121.385 119.800 0.116 0.000 2.421 109 Q HA 0.775 5.116 4.340 0.001 0.000 0.280 109 Q C -0.661 175.370 176.000 0.053 0.000 1.085 109 Q CA -1.177 54.667 55.803 0.069 0.000 0.807 109 Q CB 2.401 31.134 28.738 -0.009 0.000 1.405 109 Q HN 0.632 nan 8.270 nan 0.000 0.419 110 G N 0.827 109.639 108.800 0.021 0.000 3.243 110 G HA2 0.269 4.230 3.960 0.001 0.000 0.248 110 G HA3 0.269 4.230 3.960 0.001 0.000 0.248 110 G C -0.242 174.637 174.900 -0.036 0.000 1.267 110 G CA -0.757 44.351 45.100 0.013 0.000 0.906 110 G HN 0.558 nan 8.290 nan 0.000 0.592 111 K N -1.049 119.330 120.400 -0.035 0.000 2.057 111 K HA -0.040 4.281 4.320 0.001 0.000 0.207 111 K C 2.340 178.868 176.600 -0.120 0.000 1.049 111 K CA 2.173 58.425 56.287 -0.059 0.000 0.931 111 K CB -0.058 32.420 32.500 -0.036 0.000 0.714 111 K HN 0.532 nan 8.250 nan 0.000 0.440 112 T N -2.938 111.524 114.554 -0.154 0.000 2.958 112 T HA 0.288 4.639 4.350 0.001 0.000 0.256 112 T C 0.412 174.878 174.700 -0.391 0.000 0.983 112 T CA -0.431 61.476 62.100 -0.322 0.000 0.924 112 T CB 0.278 68.981 68.868 -0.274 0.000 1.136 112 T HN -0.123 nan 8.240 nan 0.000 0.506 113 L N 1.534 122.604 121.223 -0.254 0.000 2.354 113 L HA 0.879 5.220 4.340 0.001 0.000 0.269 113 L C -0.554 176.052 176.870 -0.440 0.000 1.005 113 L CA -1.348 53.266 54.840 -0.377 0.000 0.819 113 L CB 2.102 43.932 42.059 -0.383 0.000 1.311 113 L HN 0.246 nan 8.230 nan 0.000 0.423 114 A N 2.112 124.576 122.820 -0.595 0.000 2.401 114 A HA 0.889 5.210 4.320 0.001 0.000 0.310 114 A C -1.494 175.679 177.584 -0.684 0.000 1.075 114 A CA -0.347 51.411 52.037 -0.464 0.000 0.746 114 A CB 1.097 19.943 19.000 -0.255 0.000 1.277 114 A HN 0.475 nan 8.150 nan 0.000 0.425 115 F N 0.872 120.768 119.950 -0.090 0.000 2.529 115 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 115 F C 0.680 176.416 175.800 -0.107 0.000 1.118 115 F CA -0.172 57.775 58.000 -0.088 0.000 0.915 115 F CB 2.843 41.805 39.000 -0.064 0.000 1.161 115 F HN 0.660 nan 8.300 nan 0.000 0.445 116 T N -1.212 113.369 114.554 0.044 0.000 2.896 116 T HA 0.750 5.101 4.350 0.001 0.000 0.297 116 T C -0.953 173.711 174.700 -0.061 0.000 1.108 116 T CA -0.912 61.160 62.100 -0.047 0.000 1.004 116 T CB 1.908 70.757 68.868 -0.031 0.000 1.159 116 T HN 0.553 nan 8.240 nan 0.000 0.499 117 S N 0.286 115.867 115.700 -0.199 0.000 2.548 117 S HA 0.774 5.245 4.470 0.001 0.000 0.286 117 S C -1.444 173.128 174.600 -0.046 0.000 1.098 117 S CA -0.573 57.549 58.200 -0.129 0.000 0.930 117 S CB 1.346 64.437 63.200 -0.181 0.000 1.070 117 S HN 0.845 nan 8.310 nan 0.000 0.480 118 V N 3.501 123.423 119.914 0.014 0.000 2.686 118 V HA 0.516 4.637 4.120 0.001 0.000 0.306 118 V C -1.392 174.720 176.094 0.029 0.000 1.065 118 V CA -0.857 61.467 62.300 0.040 0.000 0.894 118 V CB 2.188 34.023 31.823 0.020 0.000 1.004 118 V HN 0.850 nan 8.190 nan 0.000 0.424 119 D N 3.383 123.810 120.400 0.044 0.000 2.278 119 D HA 0.695 5.336 4.640 0.001 0.000 0.245 119 D C -0.808 175.498 176.300 0.011 0.000 1.052 119 D CA -0.221 53.792 54.000 0.022 0.000 0.834 119 D CB 2.175 42.994 40.800 0.032 0.000 1.194 119 D HN 0.243 nan 8.370 nan 0.000 0.481 120 L N 1.984 123.205 121.223 -0.003 0.000 2.296 120 L HA 0.531 4.871 4.340 0.001 0.000 0.286 120 L C 0.547 177.419 176.870 0.005 0.000 1.023 120 L CA -0.317 54.523 54.840 0.000 0.000 0.812 120 L CB 1.632 43.690 42.059 -0.001 0.000 1.223 120 L HN 0.413 nan 8.230 nan 0.000 0.421 121 T N -1.278 113.279 114.554 0.006 0.000 2.906 121 T HA 0.381 4.731 4.350 0.001 0.000 0.295 121 T C -0.380 174.324 174.700 0.008 0.000 1.061 121 T CA -0.964 61.140 62.100 0.007 0.000 1.000 121 T CB 1.584 70.455 68.868 0.006 0.000 1.103 121 T HN 0.402 nan 8.240 nan 0.000 0.486 122 N N 1.341 120.047 118.700 0.010 0.000 2.468 122 N HA 0.011 4.751 4.740 0.001 0.000 0.265 122 N C 0.976 176.490 175.510 0.006 0.000 1.199 122 N CA -0.031 53.024 53.050 0.009 0.000 0.928 122 N CB 1.338 39.832 38.487 0.011 0.000 1.059 122 N HN 0.872 nan 8.380 nan 0.000 0.467 123 K N 3.834 124.237 120.400 0.005 0.000 2.057 123 K HA -0.131 4.189 4.320 0.001 0.000 0.207 123 K C 1.606 178.208 176.600 0.004 0.000 1.049 123 K CA 1.447 57.736 56.287 0.003 0.000 0.931 123 K CB -0.111 32.390 32.500 0.002 0.000 0.714 123 K HN 0.622 nan 8.250 nan 0.000 0.440 124 A N 0.453 123.276 122.820 0.005 0.000 1.873 124 A HA -0.131 4.190 4.320 0.001 0.000 0.215 124 A C 2.156 179.743 177.584 0.004 0.000 1.186 124 A CA 2.220 54.260 52.037 0.005 0.000 0.616 124 A CB -0.862 18.141 19.000 0.006 0.000 0.823 124 A HN 0.621 nan 8.150 nan 0.000 0.442 125 T N -5.418 109.139 114.554 0.005 0.000 3.014 125 T HA 0.409 4.760 4.350 0.001 0.000 0.250 125 T C 1.516 176.219 174.700 0.004 0.000 1.060 125 T CA 1.112 63.215 62.100 0.005 0.000 1.040 125 T CB 0.283 69.155 68.868 0.007 0.000 0.971 125 T HN 1.718 nan 8.240 nan 0.000 0.497 126 G N 2.230 111.032 108.800 0.004 0.000 2.212 126 G HA2 -0.339 3.621 3.960 0.001 0.000 0.266 126 G HA3 -0.339 3.621 3.960 0.001 0.000 0.266 126 G C 0.088 174.991 174.900 0.005 0.000 0.978 126 G CA 0.594 45.696 45.100 0.003 0.000 0.632 126 G HN 1.051 nan 8.290 nan 0.000 0.537 127 K N 0.250 120.654 120.400 0.007 0.000 2.237 127 K HA 0.657 4.978 4.320 0.001 0.000 0.270 127 K C 0.348 176.955 176.600 0.011 0.000 1.015 127 K CA -0.979 55.313 56.287 0.009 0.000 0.949 127 K CB 1.174 33.680 32.500 0.010 0.000 0.976 127 K HN 0.176 nan 8.250 nan 0.000 0.472 128 L N 4.430 125.659 121.223 0.011 0.000 2.462 128 L HA 0.130 4.471 4.340 0.001 0.000 0.272 128 L C 0.474 177.354 176.870 0.017 0.000 1.166 128 L CA 0.424 55.270 54.840 0.010 0.000 0.880 128 L CB 0.132 42.195 42.059 0.007 0.000 1.142 128 L HN 0.888 nan 8.230 nan 0.000 0.473 129 I N 3.654 124.234 120.570 0.018 0.000 2.385 129 I HA 0.212 4.382 4.170 0.001 0.000 0.244 129 I C 0.741 176.877 176.117 0.031 0.000 1.089 129 I CA 0.812 62.133 61.300 0.034 0.000 1.410 129 I CB -0.012 38.011 38.000 0.038 0.000 1.117 129 I HN 0.731 nan 8.210 nan 0.000 0.429 130 A N -0.046 122.766 122.820 -0.014 0.000 2.612 130 A HA 0.653 4.974 4.320 0.001 0.000 0.293 130 A C -1.288 176.240 177.584 -0.093 0.000 1.075 130 A CA -0.391 51.588 52.037 -0.097 0.000 0.680 130 A CB 1.608 20.500 19.000 -0.180 0.000 1.279 130 A HN 0.132 nan 8.150 nan 0.000 0.411 131 Q N 0.359 120.081 119.800 -0.129 0.000 2.331 131 Q HA 0.610 4.951 4.340 0.001 0.000 0.272 131 Q C -0.501 175.432 176.000 -0.112 0.000 1.062 131 Q CA -0.469 55.285 55.803 -0.082 0.000 0.806 131 Q CB 2.235 30.948 28.738 -0.041 0.000 1.312 131 Q HN 1.359 nan 8.270 nan 0.000 0.431 132 G N 2.403 111.157 108.800 -0.076 0.000 2.574 132 G HA2 0.652 4.612 3.960 0.001 0.000 0.299 132 G HA3 0.652 4.612 3.960 0.001 0.000 0.299 132 G C -1.635 173.255 174.900 -0.016 0.000 1.298 132 G CA -0.600 44.459 45.100 -0.069 0.000 0.952 132 G HN 0.543 nan 8.290 nan 0.000 0.477 133 R N -0.545 119.962 120.500 0.010 0.000 2.807 133 R HA 0.557 4.897 4.340 0.001 0.000 0.276 133 R C -1.547 174.833 176.300 0.133 0.000 0.979 133 R CA -0.814 55.321 56.100 0.058 0.000 0.928 133 R CB 1.971 32.302 30.300 0.052 0.000 1.191 133 R HN 0.744 nan 8.270 nan 0.000 0.471 134 H N 1.474 120.553 119.070 0.014 0.000 3.096 134 H HA 0.274 4.831 4.556 0.001 0.000 0.335 134 H C -1.496 173.829 175.328 -0.006 0.000 0.990 134 H CA -0.540 55.510 56.048 0.003 0.000 1.393 134 H CB 1.881 31.636 29.762 -0.011 0.000 1.742 134 H HN 0.479 nan 8.280 nan 0.000 0.501 135 T N 5.866 120.417 114.554 -0.005 0.000 2.794 135 T HA 0.340 4.691 4.350 0.001 0.000 0.280 135 T C -0.434 174.074 174.700 -0.321 0.000 0.987 135 T CA -0.716 61.251 62.100 -0.221 0.000 0.993 135 T CB 1.185 69.997 68.868 -0.094 0.000 0.939 135 T HN 0.466 nan 8.240 nan 0.000 0.449 136 K N 1.677 121.818 120.400 -0.430 0.000 2.375 136 K HA 0.398 4.718 4.320 0.001 0.000 0.249 136 K C -0.954 175.515 176.600 -0.218 0.000 0.942 136 K CA -0.995 55.107 56.287 -0.309 0.000 0.806 136 K CB 2.176 34.457 32.500 -0.366 0.000 1.227 136 K HN 0.648 nan 8.250 nan 0.000 0.430 137 H N 1.926 120.886 119.070 -0.183 0.000 2.489 137 H HA 0.230 4.787 4.556 0.002 0.000 0.322 137 H C 0.344 175.603 175.328 -0.115 0.000 1.091 137 H CA -0.315 55.647 56.048 -0.143 0.000 1.291 137 H CB 0.674 30.380 29.762 -0.093 0.000 1.436 137 H HN 0.499 nan 8.280 nan 0.000 0.480 138 L N 3.859 124.787 121.223 -0.492 0.000 2.357 138 L HA 0.387 4.728 4.340 0.001 0.000 0.211 138 L C 1.102 177.847 176.870 -0.209 0.000 1.075 138 L CA 0.565 55.243 54.840 -0.270 0.000 0.830 138 L CB -0.069 41.849 42.059 -0.235 0.000 0.996 138 L HN 0.954 nan 8.230 nan 0.000 0.467 139 G N 0.000 108.559 108.800 -0.401 0.000 5.446 139 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 139 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 139 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925