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 1yen_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYAWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 2.718 121.762 119.070 -0.042 0.000 5.055 2 H HA 0.115 4.672 4.556 0.002 0.000 0.163 2 H C -1.025 174.275 175.328 -0.046 0.000 0.878 2 H CA 0.654 56.679 56.048 -0.039 0.000 1.395 2 H CB 0.057 29.800 29.762 -0.031 0.000 1.592 2 H HN 0.487 nan 8.280 nan 0.000 0.926 3 L N 2.933 124.073 121.223 -0.140 0.000 2.309 3 L HA 0.172 4.514 4.340 0.002 0.000 0.282 3 L C 0.702 177.426 176.870 -0.242 0.000 1.036 3 L CA -0.379 54.350 54.840 -0.186 0.000 0.806 3 L CB 1.901 43.879 42.059 -0.135 0.000 1.220 3 L HN 0.309 nan 8.230 nan 0.000 0.429 4 T N 3.627 118.027 114.554 -0.256 0.000 2.928 4 T HA 0.257 4.608 4.350 0.002 0.000 0.284 4 T C -1.708 172.909 174.700 -0.138 0.000 1.008 4 T CA -1.464 60.501 62.100 -0.224 0.000 1.057 4 T CB 1.815 70.541 68.868 -0.236 0.000 1.018 4 T HN 0.367 nan 8.240 nan 0.000 0.493 5 P HA -0.173 nan 4.420 nan 0.000 0.217 5 P C 1.302 178.560 177.300 -0.069 0.000 1.148 5 P CA 1.072 64.128 63.100 -0.074 0.000 0.834 5 P CB 0.238 31.904 31.700 -0.056 0.000 0.783 6 E N 0.123 120.279 120.200 -0.073 0.000 2.051 6 E HA -0.129 4.223 4.350 0.002 0.000 0.189 6 E C 1.867 178.422 176.600 -0.076 0.000 0.979 6 E CA 1.011 57.373 56.400 -0.063 0.000 0.803 6 E CB -1.017 28.650 29.700 -0.055 0.000 0.761 6 E HN 0.338 nan 8.360 nan 0.000 0.451 7 E N 1.714 121.856 120.200 -0.098 0.000 2.021 7 E HA -0.184 4.167 4.350 0.002 0.000 0.200 7 E C 2.165 178.688 176.600 -0.128 0.000 1.015 7 E CA 1.482 57.812 56.400 -0.116 0.000 0.824 7 E CB -0.154 29.464 29.700 -0.138 0.000 0.762 7 E HN 0.167 nan 8.360 nan 0.000 0.454 8 K N 0.369 120.693 120.400 -0.127 0.000 2.127 8 K HA -0.261 4.060 4.320 0.002 0.000 0.212 8 K C 2.454 178.998 176.600 -0.093 0.000 1.050 8 K CA 1.693 57.907 56.287 -0.122 0.000 0.929 8 K CB -0.329 32.112 32.500 -0.098 0.000 0.715 8 K HN 0.042 nan 8.250 nan 0.000 0.457 9 S N 0.288 115.946 115.700 -0.069 0.000 2.355 9 S HA -0.141 4.331 4.470 0.002 0.000 0.222 9 S C 2.110 176.693 174.600 -0.029 0.000 1.031 9 S CA 1.258 59.434 58.200 -0.040 0.000 0.993 9 S CB -0.220 62.959 63.200 -0.034 0.000 0.859 9 S HN 0.361 nan 8.310 nan 0.000 0.453 10 A N 1.107 123.901 122.820 -0.044 0.000 1.883 10 A HA -0.011 4.311 4.320 0.002 0.000 0.217 10 A C 2.453 180.044 177.584 0.012 0.000 1.186 10 A CA 1.944 53.968 52.037 -0.022 0.000 0.624 10 A CB -1.344 17.631 19.000 -0.042 0.000 0.822 10 A HN 0.481 nan 8.150 nan 0.000 0.444 11 V N -0.531 119.338 119.914 -0.074 0.000 2.233 11 V HA -0.262 3.860 4.120 0.002 0.000 0.247 11 V C 2.785 178.951 176.094 0.119 0.000 1.050 11 V CA 2.658 64.883 62.300 -0.125 0.000 1.010 11 V CB -1.154 30.372 31.823 -0.495 0.000 0.637 11 V HN 0.644 nan 8.190 nan 0.000 0.444 12 T N 0.218 114.805 114.554 0.055 0.000 2.580 12 T HA -0.282 4.069 4.350 0.002 0.000 0.265 12 T C 2.004 176.804 174.700 0.166 0.000 1.063 12 T CA 2.122 64.299 62.100 0.129 0.000 1.170 12 T CB -0.675 68.223 68.868 0.050 0.000 0.863 12 T HN 0.605 nan 8.240 nan 0.000 0.418 13 A N 0.883 123.759 122.820 0.093 0.000 1.915 13 A HA -0.156 4.165 4.320 0.002 0.000 0.220 13 A C 2.312 179.943 177.584 0.079 0.000 1.198 13 A CA 2.052 54.132 52.037 0.072 0.000 0.647 13 A CB -1.043 17.980 19.000 0.037 0.000 0.825 13 A HN 0.476 nan 8.150 nan 0.000 0.456 14 L N -1.521 119.762 121.223 0.099 0.000 2.017 14 L HA -0.146 4.196 4.340 0.002 0.000 0.208 14 L C 2.420 179.349 176.870 0.099 0.000 1.073 14 L CA 1.893 56.738 54.840 0.008 0.000 0.745 14 L CB -0.390 41.696 42.059 0.045 0.000 0.894 14 L HN 0.701 nan 8.230 nan 0.000 0.432 15 W N 0.495 121.861 121.300 0.109 0.000 2.325 15 W HA -0.196 4.465 4.660 0.002 0.000 0.299 15 W C 1.824 178.407 176.519 0.107 0.000 1.215 15 W CA 1.332 58.765 57.345 0.147 0.000 1.244 15 W CB -0.333 29.242 29.460 0.191 0.000 1.140 15 W HN 0.404 nan 8.180 nan 0.000 0.523 16 G N 0.242 109.127 108.800 0.141 0.000 2.708 16 G HA2 -0.206 3.755 3.960 0.002 0.000 0.210 16 G HA3 -0.206 3.755 3.960 0.002 0.000 0.210 16 G C 1.331 176.234 174.900 0.005 0.000 1.141 16 G CA 0.324 45.456 45.100 0.054 0.000 0.788 16 G HN 0.234 nan 8.290 nan 0.000 0.531 17 K N -0.133 120.272 120.400 0.007 0.000 2.387 17 K HA 0.223 4.545 4.320 0.002 0.000 0.203 17 K C -0.198 176.470 176.600 0.112 0.000 1.030 17 K CA -0.223 56.114 56.287 0.084 0.000 1.099 17 K CB 1.463 34.071 32.500 0.180 0.000 0.863 17 K HN 0.084 nan 8.250 nan 0.000 0.529 18 V N 3.012 122.876 119.914 -0.083 0.000 2.408 18 V HA 0.031 4.152 4.120 0.002 0.000 0.267 18 V C 0.220 176.173 176.094 -0.234 0.000 1.047 18 V CA -0.802 61.377 62.300 -0.202 0.000 0.937 18 V CB 0.761 32.138 31.823 -0.743 0.000 0.999 18 V HN 0.251 nan 8.190 nan 0.000 0.472 19 N N 5.304 123.913 118.700 -0.151 0.000 2.421 19 N HA 0.045 4.786 4.740 0.002 0.000 0.260 19 N C 0.977 176.391 175.510 -0.160 0.000 1.173 19 N CA 0.156 53.133 53.050 -0.121 0.000 0.960 19 N CB 1.382 39.831 38.487 -0.065 0.000 1.273 19 N HN 0.409 nan 8.380 nan 0.000 0.497 20 V N 3.518 123.340 119.914 -0.153 0.000 2.282 20 V HA -0.280 3.841 4.120 0.002 0.000 0.249 20 V C 1.594 177.640 176.094 -0.080 0.000 1.057 20 V CA 1.952 64.181 62.300 -0.119 0.000 1.032 20 V CB -0.531 31.263 31.823 -0.048 0.000 0.645 20 V HN 0.559 nan 8.190 nan 0.000 0.447 21 D N -0.586 119.779 120.400 -0.058 0.000 2.149 21 D HA -0.147 4.494 4.640 0.002 0.000 0.198 21 D C 2.302 178.568 176.300 -0.058 0.000 0.990 21 D CA 1.360 55.334 54.000 -0.044 0.000 0.839 21 D CB -0.044 40.736 40.800 -0.033 0.000 0.948 21 D HN 0.601 nan 8.370 nan 0.000 0.460 22 E N -0.419 119.740 120.200 -0.070 0.000 2.042 22 E HA -0.052 4.300 4.350 0.002 0.000 0.189 22 E C 2.282 178.802 176.600 -0.133 0.000 0.974 22 E CA 0.403 56.769 56.400 -0.057 0.000 0.806 22 E CB 0.085 29.810 29.700 0.041 0.000 0.769 22 E HN 0.063 nan 8.360 nan 0.000 0.451 23 V N 1.245 121.014 119.914 -0.243 0.000 2.343 23 V HA -0.204 3.917 4.120 0.002 0.000 0.247 23 V C 2.346 178.313 176.094 -0.211 0.000 1.051 23 V CA 2.101 64.190 62.300 -0.352 0.000 1.036 23 V CB -0.917 30.671 31.823 -0.391 0.000 0.654 23 V HN 0.423 nan 8.190 nan 0.000 0.451 24 G N -0.329 108.388 108.800 -0.138 0.000 2.408 24 G HA2 -0.097 3.864 3.960 0.002 0.000 0.217 24 G HA3 -0.097 3.864 3.960 0.002 0.000 0.217 24 G C 1.596 176.442 174.900 -0.090 0.000 1.150 24 G CA 0.868 45.915 45.100 -0.089 0.000 0.776 24 G HN 0.579 nan 8.290 nan 0.000 0.542 25 G N 0.363 109.112 108.800 -0.085 0.000 2.414 25 G HA2 -0.145 3.816 3.960 0.002 0.000 0.215 25 G HA3 -0.145 3.816 3.960 0.002 0.000 0.215 25 G C 1.541 176.390 174.900 -0.086 0.000 1.188 25 G CA 1.044 46.101 45.100 -0.071 0.000 0.783 25 G HN 0.489 nan 8.290 nan 0.000 0.537 26 E N 0.118 120.254 120.200 -0.107 0.000 2.153 26 E HA -0.006 4.346 4.350 0.002 0.000 0.194 26 E C 2.789 179.321 176.600 -0.113 0.000 0.988 26 E CA 0.749 57.081 56.400 -0.113 0.000 0.811 26 E CB -0.097 29.522 29.700 -0.135 0.000 0.746 26 E HN 0.394 nan 8.360 nan 0.000 0.466 27 A N 0.641 123.386 122.820 -0.124 0.000 1.854 27 A HA -0.124 4.198 4.320 0.002 0.000 0.214 27 A C 2.070 179.607 177.584 -0.080 0.000 1.192 27 A CA 0.799 52.771 52.037 -0.109 0.000 0.611 27 A CB -0.614 18.306 19.000 -0.134 0.000 0.832 27 A HN 0.294 nan 8.150 nan 0.000 0.442 28 L N 0.299 121.469 121.223 -0.088 0.000 2.079 28 L HA -0.078 4.264 4.340 0.002 0.000 0.210 28 L C 2.424 179.246 176.870 -0.081 0.000 1.081 28 L CA 2.176 56.964 54.840 -0.086 0.000 0.752 28 L CB -0.852 41.129 42.059 -0.129 0.000 0.896 28 L HN 0.350 nan 8.230 nan 0.000 0.433 29 G N -0.837 107.916 108.800 -0.079 0.000 2.446 29 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 29 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 29 G C 1.708 176.568 174.900 -0.067 0.000 1.168 29 G CA 0.913 45.971 45.100 -0.069 0.000 0.771 29 G HN 0.400 nan 8.290 nan 0.000 0.551 30 R N -0.576 119.882 120.500 -0.070 0.000 2.235 30 R HA 0.173 4.515 4.340 0.002 0.000 0.213 30 R C 2.314 178.565 176.300 -0.081 0.000 1.059 30 R CA 0.273 56.325 56.100 -0.081 0.000 0.997 30 R CB -0.278 29.977 30.300 -0.076 0.000 0.884 30 R HN 0.356 nan 8.270 nan 0.000 0.462 31 L N 0.596 121.803 121.223 -0.027 0.000 2.056 31 L HA -0.093 4.248 4.340 0.002 0.000 0.207 31 L C 1.690 178.544 176.870 -0.027 0.000 1.078 31 L CA 1.680 56.540 54.840 0.034 0.000 0.749 31 L CB -0.114 41.993 42.059 0.079 0.000 0.901 31 L HN 0.142 nan 8.230 nan 0.000 0.433 32 L N -1.939 119.265 121.223 -0.032 0.000 2.156 32 L HA -0.111 4.231 4.340 0.002 0.000 0.208 32 L C 2.318 179.144 176.870 -0.074 0.000 1.095 32 L CA 0.661 55.486 54.840 -0.025 0.000 0.770 32 L CB -0.639 41.418 42.059 -0.003 0.000 0.914 32 L HN 0.136 nan 8.230 nan 0.000 0.439 33 V N -0.772 119.084 119.914 -0.097 0.000 2.346 33 V HA -0.154 3.967 4.120 0.002 0.000 0.244 33 V C 2.387 178.366 176.094 -0.191 0.000 1.037 33 V CA 1.066 63.299 62.300 -0.112 0.000 1.029 33 V CB 0.057 31.826 31.823 -0.091 0.000 0.663 33 V HN 0.144 nan 8.190 nan 0.000 0.454 34 V N -1.450 118.278 119.914 -0.309 0.000 2.379 34 V HA -0.124 3.998 4.120 0.002 0.000 0.245 34 V C 1.024 176.619 176.094 -0.831 0.000 1.044 34 V CA 1.337 63.291 62.300 -0.576 0.000 1.036 34 V CB -0.535 30.825 31.823 -0.771 0.000 0.664 34 V HN 0.591 nan 8.190 nan 0.000 0.453 35 Y N -0.096 120.010 120.300 -0.324 0.000 2.806 35 Y HA 0.647 5.198 4.550 0.002 0.000 0.364 35 Y C 1.372 176.732 175.900 -0.899 0.000 1.101 35 Y CA -0.658 56.968 58.100 -0.789 0.000 1.256 35 Y CB -0.260 37.632 38.460 -0.947 0.000 1.363 35 Y HN 0.062 nan 8.280 nan 0.000 0.592 36 A N 1.045 123.685 122.820 -0.301 0.000 1.971 36 A HA -0.281 4.041 4.320 0.002 0.000 0.222 36 A C 1.873 179.440 177.584 -0.029 0.000 1.182 36 A CA 2.337 54.314 52.037 -0.100 0.000 0.649 36 A CB -1.095 17.924 19.000 0.033 0.000 0.818 36 A HN 0.981 nan 8.150 nan 0.000 0.458 37 W N 1.023 122.401 121.300 0.130 0.000 2.341 37 W HA -0.195 4.466 4.660 0.002 0.000 0.283 37 W C 1.917 178.522 176.519 0.142 0.000 1.215 37 W CA 2.017 59.423 57.345 0.102 0.000 1.211 37 W CB -1.634 27.878 29.460 0.086 0.000 1.131 37 W HN 0.372 nan 8.180 nan 0.000 0.552 38 T N -1.461 112.929 114.554 -0.273 0.000 2.897 38 T HA -0.281 4.070 4.350 0.002 0.000 0.271 38 T C 1.632 176.474 174.700 0.237 0.000 1.084 38 T CA 1.749 63.908 62.100 0.098 0.000 1.123 38 T CB -0.736 68.136 68.868 0.006 0.000 0.865 38 T HN 0.517 nan 8.240 nan 0.000 0.496 39 Q N 1.046 120.943 119.800 0.162 0.000 2.268 39 Q HA -0.225 4.117 4.340 0.002 0.000 0.210 39 Q C 2.603 178.672 176.000 0.115 0.000 0.988 39 Q CA 1.793 57.715 55.803 0.198 0.000 0.883 39 Q CB -0.333 28.474 28.738 0.116 0.000 0.911 39 Q HN 0.798 nan 8.270 nan 0.000 0.430 40 R N -0.430 120.083 120.500 0.022 0.000 2.127 40 R HA -0.151 4.190 4.340 0.002 0.000 0.238 40 R C 1.432 177.540 176.300 -0.320 0.000 1.134 40 R CA 1.599 57.603 56.100 -0.161 0.000 0.975 40 R CB -0.509 29.638 30.300 -0.255 0.000 0.865 40 R HN 0.193 nan 8.270 nan 0.000 0.447 41 F N 0.351 120.140 119.950 -0.269 0.000 2.367 41 F HA 0.125 4.654 4.527 0.002 0.000 0.298 41 F C 0.934 176.352 175.800 -0.637 0.000 1.094 41 F CA 0.592 58.296 58.000 -0.495 0.000 1.409 41 F CB 0.097 38.671 39.000 -0.710 0.000 1.064 41 F HN -0.096 nan 8.300 nan 0.000 0.528 42 F N -0.197 119.710 119.950 -0.072 0.000 2.684 42 F HA 0.203 4.732 4.527 0.002 0.000 0.298 42 F C 1.503 177.208 175.800 -0.159 0.000 1.120 42 F CA -0.625 57.156 58.000 -0.365 0.000 1.332 42 F CB -0.972 37.537 39.000 -0.819 0.000 0.986 42 F HN -0.046 nan 8.300 nan 0.000 0.524 43 E N 0.253 120.479 120.200 0.045 0.000 2.253 43 E HA -0.273 4.078 4.350 0.002 0.000 0.202 43 E C 1.848 178.523 176.600 0.126 0.000 1.014 43 E CA 1.665 58.108 56.400 0.072 0.000 0.823 43 E CB -0.329 29.386 29.700 0.026 0.000 0.736 43 E HN 0.423 nan 8.360 nan 0.000 0.478 44 S N -0.348 115.443 115.700 0.153 0.000 2.840 44 S HA 0.054 4.525 4.470 0.002 0.000 0.235 44 S C 0.880 175.726 174.600 0.411 0.000 0.968 44 S CA -0.325 58.007 58.200 0.219 0.000 1.026 44 S CB -0.215 63.101 63.200 0.194 0.000 0.788 44 S HN 0.051 nan 8.310 nan 0.000 0.487 45 F N 1.543 121.557 119.950 0.108 0.000 2.622 45 F HA 0.513 5.042 4.527 0.002 0.000 0.288 45 F C 1.725 177.551 175.800 0.043 0.000 1.120 45 F CA -0.070 57.975 58.000 0.075 0.000 1.423 45 F CB 0.387 39.431 39.000 0.074 0.000 1.127 45 F HN 0.542 nan 8.300 nan 0.000 0.588 46 G N -0.294 108.644 108.800 0.229 0.000 2.255 46 G HA2 -0.118 3.844 3.960 0.002 0.000 0.216 46 G HA3 -0.118 3.844 3.960 0.002 0.000 0.216 46 G C -1.318 173.645 174.900 0.106 0.000 1.307 46 G CA -0.622 44.552 45.100 0.123 0.000 1.162 46 G HN -0.053 nan 8.290 nan 0.000 0.494 47 D N 1.028 121.470 120.400 0.070 0.000 2.434 47 D HA 0.418 5.059 4.640 0.002 0.000 0.252 47 D C 0.877 177.216 176.300 0.064 0.000 1.185 47 D CA 0.406 54.440 54.000 0.056 0.000 0.886 47 D CB 0.242 41.063 40.800 0.034 0.000 1.148 47 D HN 0.481 nan 8.370 nan 0.000 0.483 48 L N 2.956 124.217 121.223 0.063 0.000 3.320 48 L HA 0.082 4.423 4.340 0.002 0.000 0.331 48 L C 1.460 178.356 176.870 0.043 0.000 1.306 48 L CA -0.245 54.631 54.840 0.060 0.000 0.892 48 L CB 0.352 42.462 42.059 0.086 0.000 1.337 48 L HN 0.270 nan 8.230 nan 0.000 0.604 49 S N -1.745 113.975 115.700 0.033 0.000 2.406 49 S HA 0.053 4.524 4.470 0.002 0.000 0.224 49 S C 1.036 175.645 174.600 0.016 0.000 1.030 49 S CA 0.681 58.897 58.200 0.026 0.000 0.958 49 S CB -0.126 63.087 63.200 0.023 0.000 0.811 49 S HN 0.475 nan 8.310 nan 0.000 0.489 50 T N -1.802 112.758 114.554 0.011 0.000 2.924 50 T HA 0.582 4.934 4.350 0.002 0.000 0.291 50 T C -2.626 172.071 174.700 -0.005 0.000 1.045 50 T CA -2.048 60.053 62.100 0.002 0.000 1.015 50 T CB 1.707 70.575 68.868 0.001 0.000 1.103 50 T HN -0.230 nan 8.240 nan 0.000 0.496 51 P HA -0.148 nan 4.420 nan 0.000 0.212 51 P C 1.273 178.562 177.300 -0.020 0.000 1.174 51 P CA 1.242 64.329 63.100 -0.022 0.000 0.934 51 P CB -0.068 31.618 31.700 -0.024 0.000 0.791 52 D N -1.124 119.266 120.400 -0.017 0.000 2.172 52 D HA -0.180 4.461 4.640 0.002 0.000 0.196 52 D C 1.868 178.159 176.300 -0.013 0.000 0.999 52 D CA 1.751 55.740 54.000 -0.017 0.000 0.856 52 D CB -0.527 40.264 40.800 -0.015 0.000 0.934 52 D HN 0.111 nan 8.370 nan 0.000 0.453 53 A N 0.286 123.102 122.820 -0.007 0.000 1.969 53 A HA -0.078 4.243 4.320 0.002 0.000 0.218 53 A C 2.515 180.102 177.584 0.004 0.000 1.169 53 A CA 0.837 52.874 52.037 0.001 0.000 0.635 53 A CB -0.357 18.648 19.000 0.008 0.000 0.810 53 A HN 0.152 nan 8.150 nan 0.000 0.445 54 V N -0.287 119.627 119.914 0.001 0.000 2.535 54 V HA -0.171 3.951 4.120 0.002 0.000 0.246 54 V C 2.601 178.688 176.094 -0.012 0.000 1.045 54 V CA 1.608 63.910 62.300 0.003 0.000 1.058 54 V CB -0.478 31.343 31.823 -0.005 0.000 0.689 54 V HN 0.453 nan 8.190 nan 0.000 0.461 55 M N 0.576 120.162 119.600 -0.023 0.000 2.067 55 M HA -0.045 4.436 4.480 0.002 0.000 0.260 55 M C 2.356 178.637 176.300 -0.031 0.000 1.069 55 M CA 2.110 57.390 55.300 -0.034 0.000 1.117 55 M CB -1.956 30.620 32.600 -0.040 0.000 1.334 55 M HN 0.390 nan 8.290 nan 0.000 0.407 56 G N 0.656 109.441 108.800 -0.025 0.000 2.498 56 G HA2 -0.186 3.776 3.960 0.002 0.000 0.219 56 G HA3 -0.186 3.776 3.960 0.002 0.000 0.219 56 G C 0.811 175.696 174.900 -0.025 0.000 1.119 56 G CA 0.199 45.284 45.100 -0.025 0.000 0.766 56 G HN 0.480 nan 8.290 nan 0.000 0.552 57 N N 1.176 119.864 118.700 -0.019 0.000 2.431 57 N HA 0.107 4.848 4.740 0.002 0.000 0.265 57 N C -1.016 174.462 175.510 -0.053 0.000 1.184 57 N CA -2.024 51.011 53.050 -0.025 0.000 0.943 57 N CB 1.866 40.356 38.487 0.005 0.000 1.080 57 N HN -0.028 nan 8.380 nan 0.000 0.477 58 P HA -0.142 nan 4.420 nan 0.000 0.221 58 P C 0.590 177.804 177.300 -0.143 0.000 1.145 58 P CA 1.294 64.341 63.100 -0.088 0.000 0.795 58 P CB 0.524 32.176 31.700 -0.079 0.000 0.775 59 K N -0.465 119.787 120.400 -0.247 0.000 2.137 59 K HA 0.006 4.328 4.320 0.002 0.000 0.202 59 K C 2.143 178.509 176.600 -0.391 0.000 1.052 59 K CA 0.635 56.623 56.287 -0.497 0.000 0.961 59 K CB -0.409 31.510 32.500 -0.969 0.000 0.741 59 K HN -0.032 nan 8.250 nan 0.000 0.452 60 V N 2.245 122.066 119.914 -0.155 0.000 2.255 60 V HA -0.297 3.824 4.120 0.002 0.000 0.247 60 V C 2.112 178.218 176.094 0.019 0.000 1.051 60 V CA 1.799 64.139 62.300 0.067 0.000 1.018 60 V CB -0.396 31.451 31.823 0.040 0.000 0.641 60 V HN 0.301 nan 8.190 nan 0.000 0.445 61 K N 0.132 120.515 120.400 -0.028 0.000 2.032 61 K HA -0.188 4.134 4.320 0.002 0.000 0.209 61 K C 2.320 178.917 176.600 -0.005 0.000 1.048 61 K CA 1.657 57.928 56.287 -0.027 0.000 0.927 61 K CB -0.491 31.985 32.500 -0.039 0.000 0.712 61 K HN 0.483 nan 8.250 nan 0.000 0.441 62 A N 1.145 123.958 122.820 -0.012 0.000 1.877 62 A HA -0.221 4.101 4.320 0.002 0.000 0.216 62 A C 2.034 179.683 177.584 0.108 0.000 1.186 62 A CA 1.774 53.821 52.037 0.017 0.000 0.620 62 A CB -0.784 18.200 19.000 -0.026 0.000 0.822 62 A HN 0.340 nan 8.150 nan 0.000 0.443 63 H N 0.112 119.183 119.070 0.002 0.000 2.319 63 H HA -0.073 4.484 4.556 0.002 0.000 0.299 63 H C 2.253 177.637 175.328 0.093 0.000 1.092 63 H CA 1.601 57.708 56.048 0.098 0.000 1.302 63 H CB -0.932 28.969 29.762 0.232 0.000 1.373 63 H HN 0.327 nan 8.280 nan 0.000 0.497 64 G N 0.569 109.379 108.800 0.017 0.000 2.513 64 G HA2 -0.380 3.581 3.960 0.002 0.000 0.219 64 G HA3 -0.380 3.581 3.960 0.002 0.000 0.219 64 G C 1.862 176.753 174.900 -0.015 0.000 1.160 64 G CA 1.116 46.176 45.100 -0.067 0.000 0.767 64 G HN 0.461 nan 8.290 nan 0.000 0.571 65 K N 0.141 120.558 120.400 0.029 0.000 2.097 65 K HA -0.072 4.249 4.320 0.002 0.000 0.206 65 K C 2.501 179.156 176.600 0.092 0.000 1.049 65 K CA 1.486 57.802 56.287 0.049 0.000 0.933 65 K CB -0.137 32.388 32.500 0.041 0.000 0.717 65 K HN 0.262 nan 8.250 nan 0.000 0.442 66 K N -0.078 120.399 120.400 0.128 0.000 2.097 66 K HA -0.077 4.244 4.320 0.002 0.000 0.205 66 K C 1.815 178.518 176.600 0.172 0.000 1.050 66 K CA 0.968 57.357 56.287 0.169 0.000 0.938 66 K CB 0.156 32.812 32.500 0.259 0.000 0.718 66 K HN -0.044 nan 8.250 nan 0.000 0.442 67 V N 0.886 120.868 119.914 0.113 0.000 2.307 67 V HA -0.221 3.900 4.120 0.002 0.000 0.245 67 V C 2.085 178.297 176.094 0.197 0.000 1.045 67 V CA 1.382 63.752 62.300 0.118 0.000 1.024 67 V CB -0.299 31.501 31.823 -0.038 0.000 0.651 67 V HN 0.260 nan 8.190 nan 0.000 0.449 68 L N 0.843 122.157 121.223 0.151 0.000 2.093 68 L HA -0.003 4.338 4.340 0.002 0.000 0.208 68 L C 2.448 179.529 176.870 0.352 0.000 1.085 68 L CA 2.063 57.049 54.840 0.244 0.000 0.755 68 L CB -1.159 41.002 42.059 0.170 0.000 0.904 68 L HN 0.341 nan 8.230 nan 0.000 0.435 69 G N -1.313 107.636 108.800 0.250 0.000 2.442 69 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 69 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 69 G C 1.618 176.652 174.900 0.223 0.000 1.141 69 G CA 0.780 46.017 45.100 0.229 0.000 0.763 69 G HN 0.524 nan 8.290 nan 0.000 0.554 70 A N -0.073 122.887 122.820 0.233 0.000 1.970 70 A HA 0.245 4.566 4.320 0.002 0.000 0.216 70 A C 2.115 179.861 177.584 0.269 0.000 1.170 70 A CA 0.905 53.057 52.037 0.193 0.000 0.645 70 A CB -0.446 18.701 19.000 0.246 0.000 0.816 70 A HN 0.307 nan 8.150 nan 0.000 0.447 71 F N 0.297 120.370 119.950 0.206 0.000 2.202 71 F HA -0.162 4.366 4.527 0.002 0.000 0.301 71 F C 2.800 178.593 175.800 -0.012 0.000 1.082 71 F CA 1.663 59.753 58.000 0.150 0.000 1.313 71 F CB 0.071 39.124 39.000 0.089 0.000 1.024 71 F HN 0.262 nan 8.300 nan 0.000 0.495 72 S N -0.477 115.360 115.700 0.228 0.000 2.371 72 S HA -0.174 4.297 4.470 0.002 0.000 0.224 72 S C 1.838 176.468 174.600 0.050 0.000 1.029 72 S CA 1.271 59.554 58.200 0.139 0.000 0.978 72 S CB -0.373 63.077 63.200 0.417 0.000 0.833 72 S HN 0.327 nan 8.310 nan 0.000 0.466 73 D N 0.748 121.176 120.400 0.046 0.000 2.182 73 D HA -0.074 4.567 4.640 0.002 0.000 0.201 73 D C 1.905 178.213 176.300 0.012 0.000 0.986 73 D CA 1.229 55.237 54.000 0.014 0.000 0.847 73 D CB -0.613 40.121 40.800 -0.111 0.000 0.942 73 D HN 0.539 nan 8.370 nan 0.000 0.467 74 G N 0.374 109.114 108.800 -0.101 0.000 2.403 74 G HA2 -0.136 3.826 3.960 0.002 0.000 0.216 74 G HA3 -0.136 3.826 3.960 0.002 0.000 0.216 74 G C 1.736 176.600 174.900 -0.060 0.000 1.154 74 G CA -0.042 45.016 45.100 -0.070 0.000 0.784 74 G HN 0.262 nan 8.290 nan 0.000 0.538 75 L N 0.600 121.736 121.223 -0.145 0.000 2.465 75 L HA 0.118 4.460 4.340 0.002 0.000 0.224 75 L C 2.786 179.583 176.870 -0.121 0.000 1.145 75 L CA 0.544 55.272 54.840 -0.188 0.000 0.834 75 L CB 0.019 41.877 42.059 -0.335 0.000 0.944 75 L HN 0.309 nan 8.230 nan 0.000 0.451 76 A N -1.752 121.019 122.820 -0.081 0.000 2.308 76 A HA 0.073 4.394 4.320 0.002 0.000 0.217 76 A C 0.302 177.671 177.584 -0.359 0.000 1.216 76 A CA 0.088 52.019 52.037 -0.175 0.000 0.864 76 A CB -0.348 18.546 19.000 -0.176 0.000 0.902 76 A HN 0.472 nan 8.150 nan 0.000 0.499 77 H N -1.037 117.976 119.070 -0.096 0.000 2.779 77 H HA 0.349 4.906 4.556 0.002 0.000 0.230 77 H C 0.849 176.125 175.328 -0.086 0.000 1.365 77 H CA -0.461 55.535 56.048 -0.087 0.000 1.086 77 H CB -0.120 29.583 29.762 -0.099 0.000 2.038 77 H HN 0.197 nan 8.280 nan 0.000 0.558 78 L N -0.027 121.188 121.223 -0.013 0.000 2.081 78 L HA -0.183 4.159 4.340 0.002 0.000 0.212 78 L C 1.209 178.063 176.870 -0.026 0.000 1.080 78 L CA 1.440 56.255 54.840 -0.042 0.000 0.754 78 L CB 0.014 42.023 42.059 -0.082 0.000 0.893 78 L HN 0.494 nan 8.230 nan 0.000 0.433 79 D N -0.043 120.348 120.400 -0.016 0.000 2.358 79 D HA -0.056 4.585 4.640 0.002 0.000 0.241 79 D C 0.184 176.481 176.300 -0.005 0.000 1.094 79 D CA 0.535 54.526 54.000 -0.014 0.000 0.907 79 D CB -0.113 40.678 40.800 -0.015 0.000 0.893 79 D HN 0.221 nan 8.370 nan 0.000 0.528 80 N N 0.340 119.043 118.700 0.005 0.000 3.029 80 N HA 0.039 4.780 4.740 0.002 0.000 0.198 80 N C 0.469 175.969 175.510 -0.017 0.000 1.444 80 N CA -0.089 52.956 53.050 -0.008 0.000 0.784 80 N CB -0.053 38.435 38.487 0.001 0.000 1.539 80 N HN -0.130 nan 8.380 nan 0.000 0.582 81 L N 0.434 121.651 121.223 -0.010 0.000 2.131 81 L HA 0.046 4.387 4.340 0.002 0.000 0.206 81 L C 2.044 178.953 176.870 0.066 0.000 1.087 81 L CA 0.714 55.586 54.840 0.052 0.000 0.767 81 L CB -0.112 41.974 42.059 0.044 0.000 0.917 81 L HN 0.318 nan 8.230 nan 0.000 0.441 82 K N 0.514 120.897 120.400 -0.027 0.000 2.001 82 K HA -0.208 4.113 4.320 0.002 0.000 0.223 82 K C 2.003 178.610 176.600 0.012 0.000 1.055 82 K CA 2.023 58.276 56.287 -0.058 0.000 0.965 82 K CB -0.893 31.506 32.500 -0.170 0.000 0.730 82 K HN 0.336 nan 8.250 nan 0.000 0.449 83 G N -0.711 108.074 108.800 -0.025 0.000 2.422 83 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 83 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 83 G C 1.424 176.263 174.900 -0.103 0.000 1.146 83 G CA 1.567 46.644 45.100 -0.039 0.000 0.769 83 G HN 0.353 nan 8.290 nan 0.000 0.547 84 T N 1.120 115.559 114.554 -0.193 0.000 2.643 84 T HA -0.100 4.252 4.350 0.002 0.000 0.264 84 T C 1.750 176.260 174.700 -0.317 0.000 1.045 84 T CA 0.978 62.846 62.100 -0.386 0.000 1.155 84 T CB -0.364 68.135 68.868 -0.614 0.000 0.863 84 T HN 0.175 nan 8.240 nan 0.000 0.420 85 F N 1.385 121.257 119.950 -0.129 0.000 2.769 85 F HA 0.432 4.961 4.527 0.003 0.000 0.304 85 F C 2.063 177.832 175.800 -0.052 0.000 1.158 85 F CA -0.650 57.286 58.000 -0.106 0.000 1.398 85 F CB -0.834 38.075 39.000 -0.152 0.000 1.094 85 F HN 0.137 nan 8.300 nan 0.000 0.553 86 A N 0.191 123.079 122.820 0.114 0.000 1.845 86 A HA -0.241 4.080 4.320 0.002 0.000 0.215 86 A C 2.501 180.138 177.584 0.090 0.000 1.195 86 A CA 2.418 54.522 52.037 0.111 0.000 0.616 86 A CB -1.349 17.701 19.000 0.083 0.000 0.832 86 A HN 0.395 nan 8.150 nan 0.000 0.443 87 T N -1.552 113.037 114.554 0.058 0.000 2.665 87 T HA -0.180 4.171 4.350 0.002 0.000 0.268 87 T C 1.640 176.399 174.700 0.098 0.000 1.035 87 T CA 1.920 64.054 62.100 0.057 0.000 1.151 87 T CB -0.496 68.390 68.868 0.029 0.000 0.862 87 T HN 0.077 nan 8.240 nan 0.000 0.438 88 L N 1.530 122.835 121.223 0.138 0.000 2.201 88 L HA 0.137 4.478 4.340 0.002 0.000 0.212 88 L C 2.998 180.002 176.870 0.222 0.000 1.105 88 L CA 1.411 56.387 54.840 0.227 0.000 0.775 88 L CB -1.545 40.671 42.059 0.262 0.000 0.913 88 L HN 0.495 nan 8.230 nan 0.000 0.440 89 S N -0.232 115.548 115.700 0.133 0.000 2.343 89 S HA -0.202 4.269 4.470 0.002 0.000 0.219 89 S C 1.872 176.504 174.600 0.053 0.000 1.033 89 S CA 1.494 59.766 58.200 0.119 0.000 1.014 89 S CB -0.067 63.217 63.200 0.141 0.000 0.915 89 S HN 0.557 nan 8.310 nan 0.000 0.435 90 E N 0.683 120.895 120.200 0.019 0.000 2.085 90 E HA -0.185 4.167 4.350 0.002 0.000 0.194 90 E C 2.121 178.687 176.600 -0.057 0.000 0.994 90 E CA 1.340 57.706 56.400 -0.057 0.000 0.801 90 E CB -0.406 29.297 29.700 0.005 0.000 0.743 90 E HN 0.427 nan 8.360 nan 0.000 0.453 91 L N 0.912 122.157 121.223 0.036 0.000 1.990 91 L HA -0.228 4.113 4.340 0.002 0.000 0.213 91 L C 2.019 178.878 176.870 -0.019 0.000 1.072 91 L CA 2.095 56.950 54.840 0.026 0.000 0.755 91 L CB -0.523 41.595 42.059 0.098 0.000 0.889 91 L HN 0.093 nan 8.230 nan 0.000 0.432 92 H N -2.420 116.644 119.070 -0.011 0.000 2.521 92 H HA -0.115 4.443 4.556 0.002 0.000 0.286 92 H C 2.205 177.519 175.328 -0.023 0.000 1.034 92 H CA 1.428 57.516 56.048 0.066 0.000 1.278 92 H CB -0.151 29.770 29.762 0.265 0.000 1.386 92 H HN 0.573 nan 8.280 nan 0.000 0.567 93 C N -0.462 118.695 119.300 -0.238 0.000 2.469 93 C HA 0.027 4.488 4.460 0.002 0.000 0.309 93 C C 2.058 176.888 174.990 -0.268 0.000 1.385 93 C CA 0.282 58.939 59.018 -0.601 0.000 1.890 93 C CB -0.088 26.738 27.740 -1.523 0.000 2.245 93 C HN 0.446 nan 8.230 nan 0.000 0.530 94 D N 0.852 121.116 120.400 -0.227 0.000 2.194 94 D HA -0.009 4.633 4.640 0.002 0.000 0.204 94 D C 2.023 178.236 176.300 -0.145 0.000 0.964 94 D CA 1.187 55.127 54.000 -0.100 0.000 0.846 94 D CB -0.094 40.682 40.800 -0.040 0.000 0.962 94 D HN 0.396 nan 8.370 nan 0.000 0.490 95 K N -0.389 119.867 120.400 -0.240 0.000 2.240 95 K HA 0.275 4.596 4.320 0.002 0.000 0.202 95 K C 2.058 178.336 176.600 -0.536 0.000 1.053 95 K CA 0.237 56.340 56.287 -0.306 0.000 0.973 95 K CB -0.028 32.375 32.500 -0.162 0.000 0.924 95 K HN 0.035 nan 8.250 nan 0.000 0.477 96 L N -0.370 120.612 121.223 -0.402 0.000 2.249 96 L HA 0.087 4.428 4.340 0.002 0.000 0.207 96 L C -0.286 176.520 176.870 -0.107 0.000 1.090 96 L CA 0.222 54.906 54.840 -0.260 0.000 0.802 96 L CB -0.343 41.605 42.059 -0.185 0.000 0.947 96 L HN 0.380 nan 8.230 nan 0.000 0.453 97 H N -1.066 118.071 119.070 0.111 0.000 2.944 97 H HA -0.078 4.479 4.556 0.002 0.000 0.313 97 H C -0.687 174.795 175.328 0.256 0.000 1.293 97 H CA 0.023 56.169 56.048 0.163 0.000 1.173 97 H CB -2.239 27.605 29.762 0.138 0.000 1.420 97 H HN 0.039 nan 8.280 nan 0.000 0.432 98 V N 1.154 121.247 119.914 0.298 0.000 2.364 98 V HA 0.083 4.204 4.120 0.002 0.000 0.272 98 V C 1.044 177.126 176.094 -0.019 0.000 1.036 98 V CA -0.756 61.588 62.300 0.073 0.000 0.880 98 V CB 1.885 33.624 31.823 -0.141 0.000 0.991 98 V HN 0.304 nan 8.190 nan 0.000 0.460 99 D N 7.437 127.797 120.400 -0.068 0.000 2.451 99 D HA 0.043 4.684 4.640 0.002 0.000 0.254 99 D C -1.560 174.407 176.300 -0.554 0.000 1.204 99 D CA -1.348 52.526 54.000 -0.210 0.000 0.896 99 D CB 1.825 42.565 40.800 -0.100 0.000 1.136 99 D HN 0.259 nan 8.370 nan 0.000 0.499 100 P HA -0.111 nan 4.420 nan 0.000 0.226 100 P C 0.921 177.798 177.300 -0.704 0.000 1.146 100 P CA 0.655 63.080 63.100 -1.125 0.000 0.773 100 P CB 0.345 31.621 31.700 -0.706 0.000 0.772 101 E N 0.152 120.100 120.200 -0.420 0.000 2.204 101 E HA -0.171 4.180 4.350 0.002 0.000 0.195 101 E C 1.382 177.863 176.600 -0.198 0.000 0.990 101 E CA 1.337 57.598 56.400 -0.232 0.000 0.821 101 E CB -0.822 28.783 29.700 -0.158 0.000 0.750 101 E HN 0.304 nan 8.360 nan 0.000 0.477 102 N N -0.915 117.625 118.700 -0.267 0.000 2.396 102 N HA -0.076 4.666 4.740 0.002 0.000 0.180 102 N C 0.921 176.393 175.510 -0.063 0.000 1.028 102 N CA 0.615 53.592 53.050 -0.122 0.000 0.893 102 N CB -0.121 38.344 38.487 -0.036 0.000 0.967 102 N HN 0.109 nan 8.380 nan 0.000 0.440 103 F N 1.397 121.314 119.950 -0.056 0.000 2.184 103 F HA -0.146 4.383 4.527 0.002 0.000 0.301 103 F C 2.077 177.856 175.800 -0.034 0.000 1.076 103 F CA 0.962 58.928 58.000 -0.058 0.000 1.295 103 F CB -0.548 38.391 39.000 -0.102 0.000 1.026 103 F HN 0.023 nan 8.300 nan 0.000 0.494 104 R N -0.169 120.402 120.500 0.118 0.000 2.090 104 R HA -0.023 4.318 4.340 0.002 0.000 0.228 104 R C 2.255 178.577 176.300 0.036 0.000 1.110 104 R CA 0.711 56.854 56.100 0.071 0.000 0.973 104 R CB -0.491 29.827 30.300 0.030 0.000 0.869 104 R HN 0.277 nan 8.270 nan 0.000 0.440 105 L N 0.439 121.643 121.223 -0.031 0.000 2.079 105 L HA -0.196 4.146 4.340 0.002 0.000 0.210 105 L C 2.240 179.125 176.870 0.026 0.000 1.081 105 L CA 0.814 55.580 54.840 -0.123 0.000 0.752 105 L CB -0.435 41.406 42.059 -0.363 0.000 0.896 105 L HN 0.227 nan 8.230 nan 0.000 0.433 106 L N 0.180 121.446 121.223 0.072 0.000 2.095 106 L HA 0.040 4.381 4.340 0.002 0.000 0.204 106 L C 2.363 179.271 176.870 0.063 0.000 1.080 106 L CA 1.971 56.861 54.840 0.083 0.000 0.759 106 L CB -1.207 40.915 42.059 0.104 0.000 0.914 106 L HN 0.081 nan 8.230 nan 0.000 0.439 107 G N -0.233 108.631 108.800 0.107 0.000 2.476 107 G HA2 -0.351 3.611 3.960 0.002 0.000 0.218 107 G HA3 -0.351 3.611 3.960 0.002 0.000 0.218 107 G C 1.431 176.393 174.900 0.104 0.000 1.164 107 G CA 0.998 46.179 45.100 0.136 0.000 0.768 107 G HN 0.469 nan 8.290 nan 0.000 0.560 108 N N 0.252 119.013 118.700 0.103 0.000 2.142 108 N HA -0.077 4.664 4.740 0.002 0.000 0.186 108 N C 2.340 177.910 175.510 0.100 0.000 1.023 108 N CA 1.010 54.128 53.050 0.112 0.000 0.852 108 N CB -0.662 37.895 38.487 0.117 0.000 0.998 108 N HN 0.184 nan 8.380 nan 0.000 0.424 109 V N 1.700 121.678 119.914 0.107 0.000 2.332 109 V HA -0.213 3.908 4.120 0.002 0.000 0.248 109 V C 2.379 178.472 176.094 -0.001 0.000 1.055 109 V CA 1.283 63.627 62.300 0.075 0.000 1.038 109 V CB -0.601 31.272 31.823 0.084 0.000 0.651 109 V HN 0.244 nan 8.190 nan 0.000 0.450 110 L N -0.162 121.041 121.223 -0.033 0.000 1.994 110 L HA -0.133 4.208 4.340 0.002 0.000 0.208 110 L C 2.379 179.201 176.870 -0.079 0.000 1.071 110 L CA 1.951 56.728 54.840 -0.105 0.000 0.745 110 L CB -0.557 41.373 42.059 -0.214 0.000 0.892 110 L HN 0.095 nan 8.230 nan 0.000 0.431 111 V N -0.595 119.324 119.914 0.009 0.000 2.250 111 V HA -0.426 3.696 4.120 0.002 0.000 0.250 111 V C 2.731 178.782 176.094 -0.072 0.000 1.060 111 V CA 2.150 64.482 62.300 0.054 0.000 1.030 111 V CB -0.932 31.022 31.823 0.219 0.000 0.643 111 V HN 0.750 nan 8.190 nan 0.000 0.445 112 C N -0.731 118.565 119.300 -0.006 0.000 2.398 112 C HA -0.162 4.299 4.460 0.002 0.000 0.276 112 C C 2.745 177.695 174.990 -0.067 0.000 1.222 112 C CA 1.456 60.464 59.018 -0.016 0.000 1.746 112 C CB -0.853 26.906 27.740 0.031 0.000 2.039 112 C HN 0.476 nan 8.230 nan 0.000 0.470 113 V N 0.202 120.060 119.914 -0.093 0.000 2.548 113 V HA -0.144 3.978 4.120 0.002 0.000 0.249 113 V C 2.223 178.198 176.094 -0.199 0.000 1.055 113 V CA 1.465 63.697 62.300 -0.114 0.000 1.065 113 V CB -0.486 31.229 31.823 -0.180 0.000 0.681 113 V HN 0.552 nan 8.190 nan 0.000 0.462 114 L N 0.098 121.136 121.223 -0.308 0.000 2.056 114 L HA -0.127 4.215 4.340 0.002 0.000 0.207 114 L C 2.739 179.277 176.870 -0.554 0.000 1.078 114 L CA 1.540 56.164 54.840 -0.360 0.000 0.749 114 L CB -0.757 41.032 42.059 -0.449 0.000 0.901 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 A N -0.894 121.363 122.820 -0.939 0.000 1.978 115 A HA -0.310 4.012 4.320 0.002 0.000 0.220 115 A C 2.049 179.529 177.584 -0.174 0.000 1.170 115 A CA 1.982 53.572 52.037 -0.744 0.000 0.636 115 A CB -0.915 17.884 19.000 -0.335 0.000 0.810 115 A HN 0.570 nan 8.150 nan 0.000 0.448 116 H N -2.009 116.948 119.070 -0.189 0.000 2.363 116 H HA -0.058 4.499 4.556 0.002 0.000 0.301 116 H C 1.985 177.290 175.328 -0.038 0.000 1.074 116 H CA 1.582 57.591 56.048 -0.065 0.000 1.354 116 H CB -0.090 29.662 29.762 -0.017 0.000 1.397 116 H HN 0.706 nan 8.280 nan 0.000 0.516 117 H N -1.588 117.428 119.070 -0.090 0.000 2.502 117 H HA -0.048 4.509 4.556 0.002 0.000 0.283 117 H C 0.628 175.633 175.328 -0.538 0.000 1.015 117 H CA 0.675 56.503 56.048 -0.367 0.000 1.298 117 H CB 0.429 29.782 29.762 -0.682 0.000 1.411 117 H HN 0.401 nan 8.280 nan 0.000 0.556 118 F N -0.161 119.832 119.950 0.072 0.000 2.682 118 F HA 0.218 4.746 4.527 0.002 0.000 0.308 118 F C 1.864 177.710 175.800 0.076 0.000 1.093 118 F CA 0.341 58.383 58.000 0.071 0.000 1.244 118 F CB 0.369 39.429 39.000 0.100 0.000 1.052 118 F HN 0.134 nan 8.300 nan 0.000 0.573 119 G N 1.650 110.552 108.800 0.171 0.000 2.661 119 G HA2 -0.434 3.528 3.960 0.002 0.000 0.327 119 G HA3 -0.434 3.528 3.960 0.002 0.000 0.327 119 G C 1.496 176.508 174.900 0.186 0.000 1.320 119 G CA 0.882 46.056 45.100 0.124 0.000 0.997 119 G HN 0.145 nan 8.290 nan 0.000 0.543 120 K N 0.561 121.043 120.400 0.136 0.000 1.998 120 K HA -0.221 4.101 4.320 0.002 0.000 0.228 120 K C 2.173 178.873 176.600 0.166 0.000 1.053 120 K CA 2.331 58.694 56.287 0.127 0.000 0.988 120 K CB -1.267 31.288 32.500 0.091 0.000 0.735 120 K HN 0.797 nan 8.250 nan 0.000 0.448 121 E N -0.321 119.985 120.200 0.177 0.000 2.396 121 E HA -0.210 4.141 4.350 0.002 0.000 0.209 121 E C 0.869 177.578 176.600 0.181 0.000 1.056 121 E CA 0.664 57.156 56.400 0.154 0.000 0.851 121 E CB -0.336 29.457 29.700 0.156 0.000 0.754 121 E HN 0.212 nan 8.360 nan 0.000 0.504 122 F N 2.018 122.018 119.950 0.084 0.000 2.913 122 F HA 0.028 4.556 4.527 0.002 0.000 0.293 122 F C 0.335 176.172 175.800 0.062 0.000 1.223 122 F CA -0.230 57.812 58.000 0.070 0.000 1.393 122 F CB -0.483 38.582 39.000 0.107 0.000 1.102 122 F HN -0.236 nan 8.300 nan 0.000 0.524 123 T N -0.072 114.485 114.554 0.005 0.000 2.934 123 T HA -0.032 4.319 4.350 0.002 0.000 0.321 123 T C -1.434 173.190 174.700 -0.125 0.000 1.080 123 T CA -1.105 60.976 62.100 -0.031 0.000 1.132 123 T CB 0.509 69.365 68.868 -0.020 0.000 1.039 123 T HN 0.085 nan 8.240 nan 0.000 0.543 124 P HA -0.091 nan 4.420 nan 0.000 0.215 124 P C -1.351 175.885 177.300 -0.107 0.000 1.163 124 P CA 1.360 64.413 63.100 -0.078 0.000 0.894 124 P CB -1.281 30.403 31.700 -0.026 0.000 0.791 125 P HA -0.163 nan 4.420 nan 0.000 0.214 125 P C 1.725 178.958 177.300 -0.112 0.000 1.169 125 P CA 1.263 64.317 63.100 -0.077 0.000 0.908 125 P CB -0.696 30.970 31.700 -0.057 0.000 0.791 126 V N -0.103 119.721 119.914 -0.150 0.000 2.324 126 V HA -0.307 3.814 4.120 0.002 0.000 0.250 126 V C 2.755 178.696 176.094 -0.256 0.000 1.060 126 V CA 2.125 64.323 62.300 -0.169 0.000 1.042 126 V CB -1.294 30.424 31.823 -0.174 0.000 0.650 126 V HN 0.234 nan 8.190 nan 0.000 0.450 127 Q N -0.254 119.241 119.800 -0.508 0.000 2.061 127 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 127 Q C 2.292 178.246 176.000 -0.077 0.000 0.984 127 Q CA 2.113 57.644 55.803 -0.453 0.000 0.846 127 Q CB -0.287 28.253 28.738 -0.329 0.000 0.902 127 Q HN 0.646 nan 8.270 nan 0.000 0.421 128 A N 0.696 123.476 122.820 -0.067 0.000 1.940 128 A HA -0.153 4.169 4.320 0.002 0.000 0.219 128 A C 2.253 179.833 177.584 -0.006 0.000 1.176 128 A CA 1.797 53.826 52.037 -0.014 0.000 0.631 128 A CB -0.900 18.085 19.000 -0.026 0.000 0.814 128 A HN 0.569 nan 8.150 nan 0.000 0.446 129 A N -1.895 120.902 122.820 -0.038 0.000 1.930 129 A HA -0.044 4.277 4.320 0.002 0.000 0.217 129 A C 2.046 179.568 177.584 -0.103 0.000 1.175 129 A CA 1.434 53.415 52.037 -0.093 0.000 0.627 129 A CB -0.685 18.228 19.000 -0.145 0.000 0.815 129 A HN 0.574 nan 8.150 nan 0.000 0.443 130 Y N -0.019 120.282 120.300 0.003 0.000 2.457 130 Y HA -0.113 4.439 4.550 0.002 0.000 0.292 130 Y C 2.678 178.637 175.900 0.098 0.000 1.125 130 Y CA 1.297 59.447 58.100 0.084 0.000 1.254 130 Y CB 0.081 38.659 38.460 0.196 0.000 1.012 130 Y HN 0.296 nan 8.280 nan 0.000 0.555 131 Q N 0.491 120.418 119.800 0.211 0.000 2.124 131 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 131 Q C 1.920 177.975 176.000 0.091 0.000 0.977 131 Q CA 1.410 57.303 55.803 0.151 0.000 0.850 131 Q CB -0.214 28.587 28.738 0.105 0.000 0.901 131 Q HN 0.480 nan 8.270 nan 0.000 0.429 132 K N -0.257 120.167 120.400 0.040 0.000 2.148 132 K HA -0.046 4.275 4.320 0.002 0.000 0.204 132 K C 2.168 178.753 176.600 -0.026 0.000 1.050 132 K CA 0.788 57.073 56.287 -0.003 0.000 0.942 132 K CB 0.114 32.592 32.500 -0.036 0.000 0.724 132 K HN -0.034 nan 8.250 nan 0.000 0.446 133 V N 0.542 120.436 119.914 -0.033 0.000 2.283 133 V HA -0.194 3.927 4.120 0.002 0.000 0.243 133 V C 2.143 178.206 176.094 -0.051 0.000 1.039 133 V CA 1.289 63.538 62.300 -0.085 0.000 1.016 133 V CB -0.160 31.583 31.823 -0.133 0.000 0.650 133 V HN 0.069 nan 8.190 nan 0.000 0.449 134 V N 0.376 120.357 119.914 0.111 0.000 2.380 134 V HA -0.333 3.788 4.120 0.002 0.000 0.251 134 V C 2.666 178.791 176.094 0.052 0.000 1.063 134 V CA 2.266 64.680 62.300 0.190 0.000 1.055 134 V CB -0.890 31.106 31.823 0.289 0.000 0.657 134 V HN 0.582 nan 8.190 nan 0.000 0.455 135 A N -0.226 122.613 122.820 0.030 0.000 1.930 135 A HA -0.061 4.260 4.320 0.002 0.000 0.217 135 A C 2.362 179.915 177.584 -0.052 0.000 1.175 135 A CA 1.837 53.874 52.037 -0.001 0.000 0.627 135 A CB -0.979 18.027 19.000 0.010 0.000 0.815 135 A HN 0.555 nan 8.150 nan 0.000 0.443 136 G N -0.786 107.962 108.800 -0.086 0.000 2.430 136 G HA2 0.038 3.999 3.960 0.002 0.000 0.216 136 G HA3 0.038 3.999 3.960 0.002 0.000 0.216 136 G C 1.449 176.241 174.900 -0.179 0.000 1.146 136 G CA 1.065 46.099 45.100 -0.110 0.000 0.793 136 G HN 0.290 nan 8.290 nan 0.000 0.537 137 V N 1.791 121.547 119.914 -0.263 0.000 2.229 137 V HA -0.115 4.006 4.120 0.002 0.000 0.243 137 V C 3.337 179.164 176.094 -0.445 0.000 1.042 137 V CA 2.046 64.053 62.300 -0.489 0.000 1.000 137 V CB -1.167 30.242 31.823 -0.691 0.000 0.637 137 V HN 0.427 nan 8.190 nan 0.000 0.446 138 A N 0.516 123.180 122.820 -0.260 0.000 1.927 138 A HA -0.352 3.969 4.320 0.002 0.000 0.220 138 A C 2.022 179.540 177.584 -0.110 0.000 1.185 138 A CA 2.739 54.685 52.037 -0.153 0.000 0.639 138 A CB -1.110 17.907 19.000 0.028 0.000 0.820 138 A HN 0.743 nan 8.150 nan 0.000 0.451 139 N N -0.082 118.564 118.700 -0.090 0.000 2.120 139 N HA -0.037 4.705 4.740 0.002 0.000 0.188 139 N C 1.965 177.437 175.510 -0.064 0.000 1.024 139 N CA 1.099 54.122 53.050 -0.045 0.000 0.852 139 N CB -0.301 38.161 38.487 -0.040 0.000 1.003 139 N HN 0.509 nan 8.380 nan 0.000 0.424 140 A N 1.164 123.891 122.820 -0.156 0.000 1.940 140 A HA -0.104 4.217 4.320 0.002 0.000 0.219 140 A C 2.086 179.599 177.584 -0.118 0.000 1.176 140 A CA 1.102 53.060 52.037 -0.132 0.000 0.631 140 A CB -0.673 18.245 19.000 -0.137 0.000 0.814 140 A HN 0.223 nan 8.150 nan 0.000 0.446 141 L N -1.282 119.747 121.223 -0.323 0.000 2.291 141 L HA -0.085 4.256 4.340 0.002 0.000 0.214 141 L C 2.743 179.655 176.870 0.071 0.000 1.120 141 L CA 0.748 55.386 54.840 -0.338 0.000 0.799 141 L CB -0.251 41.180 42.059 -1.048 0.000 0.925 141 L HN 0.451 nan 8.230 nan 0.000 0.446 142 A N -1.925 120.988 122.820 0.155 0.000 2.178 142 A HA -0.145 4.176 4.320 0.002 0.000 0.211 142 A C 2.064 179.830 177.584 0.303 0.000 1.157 142 A CA 0.258 52.433 52.037 0.230 0.000 0.780 142 A CB -0.712 18.327 19.000 0.065 0.000 0.828 142 A HN 0.424 nan 8.150 nan 0.000 0.476 143 H N 0.420 119.577 119.070 0.146 0.000 2.422 143 H HA -0.059 4.498 4.556 0.002 0.000 0.298 143 H C 0.474 175.893 175.328 0.153 0.000 1.098 143 H CA 1.352 57.471 56.048 0.119 0.000 1.315 143 H CB 0.299 30.103 29.762 0.069 0.000 1.382 143 H HN 0.210 nan 8.280 nan 0.000 0.523 144 K N 0.434 120.899 120.400 0.109 0.000 2.437 144 K HA 0.038 4.360 4.320 0.002 0.000 0.205 144 K C -0.660 175.969 176.600 0.049 0.000 1.026 144 K CA -0.262 56.031 56.287 0.010 0.000 1.153 144 K CB -0.358 32.170 32.500 0.047 0.000 0.863 144 K HN 0.199 nan 8.250 nan 0.000 0.502 145 Y N 1.892 122.176 120.300 -0.027 0.000 2.411 145 Y HA 0.072 4.624 4.550 0.003 0.000 0.333 145 Y C 1.115 176.989 175.900 -0.043 0.000 1.186 145 Y CA 0.218 58.272 58.100 -0.076 0.000 1.381 145 Y CB 0.510 38.958 38.460 -0.020 0.000 1.273 145 Y HN 0.323 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496