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 2hhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MXLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 4 T N -2.103 112.421 114.554 -0.050 0.000 2.900 4 T HA 0.313 4.663 4.350 0.001 0.000 0.307 4 T C -1.894 172.780 174.700 -0.043 0.000 1.065 4 T CA -0.979 61.098 62.100 -0.040 0.000 1.105 4 T CB 0.786 69.634 68.868 -0.034 0.000 0.979 4 T HN 0.542 nan 8.240 nan 0.000 0.544 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 1.411 178.692 177.300 -0.032 0.000 1.153 5 P CA 1.265 64.345 63.100 -0.033 0.000 0.858 5 P CB 0.049 31.734 31.700 -0.025 0.000 0.789 6 E N 0.574 120.757 120.200 -0.028 0.000 2.130 6 E HA -0.211 4.140 4.350 0.001 0.000 0.196 6 E C 1.951 178.531 176.600 -0.032 0.000 0.998 6 E CA 1.252 57.637 56.400 -0.024 0.000 0.806 6 E CB -0.880 28.808 29.700 -0.021 0.000 0.738 6 E HN 0.496 nan 8.360 nan 0.000 0.459 7 E N 0.586 120.759 120.200 -0.046 0.000 2.170 7 E HA -0.032 4.318 4.350 0.001 0.000 0.191 7 E C 2.030 178.577 176.600 -0.089 0.000 0.981 7 E CA 0.437 56.797 56.400 -0.067 0.000 0.830 7 E CB 0.125 29.780 29.700 -0.075 0.000 0.775 7 E HN 0.158 nan 8.360 nan 0.000 0.470 8 K N 0.302 120.654 120.400 -0.081 0.000 2.001 8 K HA -0.074 4.247 4.320 0.001 0.000 0.208 8 K C 2.341 178.904 176.600 -0.063 0.000 1.048 8 K CA 1.244 57.475 56.287 -0.093 0.000 0.932 8 K CB -0.066 32.388 32.500 -0.076 0.000 0.715 8 K HN -0.078 nan 8.250 nan 0.000 0.437 9 S N 0.955 116.634 115.700 -0.035 0.000 2.378 9 S HA -0.285 4.185 4.470 0.001 0.000 0.229 9 S C 2.078 176.685 174.600 0.011 0.000 1.052 9 S CA 1.639 59.834 58.200 -0.008 0.000 1.084 9 S CB -0.445 62.751 63.200 -0.006 0.000 0.950 9 S HN 0.488 nan 8.310 nan 0.000 0.440 10 A N 1.048 123.869 122.820 0.002 0.000 1.851 10 A HA -0.094 4.226 4.320 0.001 0.000 0.216 10 A C 2.384 180.015 177.584 0.079 0.000 1.195 10 A CA 1.882 53.939 52.037 0.033 0.000 0.622 10 A CB -1.196 17.812 19.000 0.012 0.000 0.831 10 A HN 0.331 nan 8.150 nan 0.000 0.444 11 V N 0.559 120.471 119.914 -0.004 0.000 2.231 11 V HA -0.316 3.805 4.120 0.001 0.000 0.250 11 V C 3.116 179.286 176.094 0.127 0.000 1.058 11 V CA 2.888 65.148 62.300 -0.067 0.000 1.022 11 V CB -1.426 30.175 31.823 -0.370 0.000 0.640 11 V HN 0.893 nan 8.190 nan 0.000 0.445 12 T N -1.515 113.077 114.554 0.064 0.000 2.821 12 T HA -0.090 4.261 4.350 0.001 0.000 0.267 12 T C 1.881 176.687 174.700 0.176 0.000 1.046 12 T CA 1.529 63.703 62.100 0.123 0.000 1.139 12 T CB -0.420 68.476 68.868 0.046 0.000 0.871 12 T HN 0.491 nan 8.240 nan 0.000 0.454 13 A N 2.033 124.928 122.820 0.125 0.000 1.849 13 A HA 0.027 4.347 4.320 0.001 0.000 0.217 13 A C 2.372 180.040 177.584 0.139 0.000 1.202 13 A CA 1.858 53.964 52.037 0.115 0.000 0.629 13 A CB -1.314 17.734 19.000 0.081 0.000 0.834 13 A HN 0.459 nan 8.150 nan 0.000 0.447 14 L N -1.351 119.956 121.223 0.140 0.000 2.043 14 L HA -0.189 4.152 4.340 0.001 0.000 0.212 14 L C 2.366 179.264 176.870 0.047 0.000 1.075 14 L CA 1.858 56.705 54.840 0.011 0.000 0.752 14 L CB -0.546 41.440 42.059 -0.122 0.000 0.891 14 L HN 0.718 nan 8.230 nan 0.000 0.432 15 W N -0.088 121.235 121.300 0.038 0.000 2.421 15 W HA -0.121 4.539 4.660 0.001 0.000 0.270 15 W C 1.915 178.490 176.519 0.093 0.000 1.233 15 W CA 1.017 58.413 57.345 0.083 0.000 1.226 15 W CB -0.263 29.297 29.460 0.168 0.000 1.121 15 W HN 0.341 nan 8.180 nan 0.000 0.579 16 G N 1.134 110.051 108.800 0.195 0.000 2.459 16 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 16 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 16 G C 1.286 176.222 174.900 0.060 0.000 1.183 16 G CA 0.707 45.880 45.100 0.121 0.000 0.776 16 G HN 0.235 nan 8.290 nan 0.000 0.552 17 K N 0.153 120.618 120.400 0.107 0.000 2.706 17 K HA 0.290 4.610 4.320 0.001 0.000 0.217 17 K C -0.495 176.199 176.600 0.157 0.000 1.019 17 K CA -0.325 56.063 56.287 0.169 0.000 1.181 17 K CB 0.374 33.094 32.500 0.366 0.000 0.940 17 K HN 0.133 nan 8.250 nan 0.000 0.491 18 V N 1.566 121.434 119.914 -0.077 0.000 2.715 18 V HA 0.131 4.252 4.120 0.001 0.000 0.310 18 V C -0.456 175.483 176.094 -0.258 0.000 1.054 18 V CA -1.130 61.014 62.300 -0.261 0.000 0.928 18 V CB 1.873 33.215 31.823 -0.803 0.000 1.007 18 V HN 0.244 nan 8.190 nan 0.000 0.437 19 N N 3.653 122.239 118.700 -0.190 0.000 2.678 19 N HA 0.178 4.918 4.740 0.001 0.000 0.231 19 N C 0.736 176.151 175.510 -0.158 0.000 1.038 19 N CA -0.140 52.837 53.050 -0.123 0.000 0.932 19 N CB 1.352 39.809 38.487 -0.050 0.000 1.176 19 N HN 0.343 nan 8.380 nan 0.000 0.511 20 V N 2.725 122.542 119.914 -0.161 0.000 2.317 20 V HA -0.289 3.832 4.120 0.001 0.000 0.251 20 V C 1.414 177.480 176.094 -0.045 0.000 1.065 20 V CA 2.017 64.262 62.300 -0.092 0.000 1.049 20 V CB -0.425 31.409 31.823 0.019 0.000 0.651 20 V HN 0.547 nan 8.190 nan 0.000 0.450 21 D N -0.766 119.613 120.400 -0.036 0.000 2.117 21 D HA -0.145 4.496 4.640 0.001 0.000 0.198 21 D C 2.229 178.508 176.300 -0.035 0.000 0.982 21 D CA 1.353 55.337 54.000 -0.027 0.000 0.828 21 D CB -0.193 40.593 40.800 -0.023 0.000 0.967 21 D HN 0.571 nan 8.370 nan 0.000 0.464 22 E N 0.481 120.656 120.200 -0.042 0.000 2.007 22 E HA -0.154 4.196 4.350 0.001 0.000 0.194 22 E C 2.127 178.708 176.600 -0.031 0.000 0.999 22 E CA 1.079 57.460 56.400 -0.032 0.000 0.811 22 E CB -0.068 29.620 29.700 -0.020 0.000 0.762 22 E HN 0.028 nan 8.360 nan 0.000 0.450 23 V N 1.233 121.113 119.914 -0.057 0.000 2.332 23 V HA -0.261 3.860 4.120 0.001 0.000 0.248 23 V C 2.473 178.533 176.094 -0.056 0.000 1.055 23 V CA 1.954 64.206 62.300 -0.080 0.000 1.038 23 V CB -1.318 30.385 31.823 -0.200 0.000 0.651 23 V HN 0.543 nan 8.190 nan 0.000 0.450 24 G N 0.458 109.231 108.800 -0.045 0.000 2.719 24 G HA2 -0.310 3.650 3.960 0.001 0.000 0.219 24 G HA3 -0.310 3.650 3.960 0.001 0.000 0.219 24 G C 1.652 176.540 174.900 -0.020 0.000 1.234 24 G CA 1.317 46.404 45.100 -0.022 0.000 0.788 24 G HN 0.612 nan 8.290 nan 0.000 0.619 25 G N 0.024 108.811 108.800 -0.022 0.000 2.442 25 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 25 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 25 G C 1.627 176.515 174.900 -0.020 0.000 1.141 25 G CA 1.344 46.432 45.100 -0.020 0.000 0.763 25 G HN 0.568 nan 8.290 nan 0.000 0.554 26 E N 0.177 120.365 120.200 -0.020 0.000 2.072 26 E HA 0.014 4.364 4.350 0.001 0.000 0.191 26 E C 2.854 179.440 176.600 -0.024 0.000 0.985 26 E CA 0.791 57.180 56.400 -0.019 0.000 0.801 26 E CB -0.168 29.529 29.700 -0.006 0.000 0.750 26 E HN 0.355 nan 8.360 nan 0.000 0.452 27 A N 1.100 123.906 122.820 -0.024 0.000 1.835 27 A HA -0.194 4.126 4.320 0.001 0.000 0.215 27 A C 2.147 179.731 177.584 -0.001 0.000 1.199 27 A CA 1.350 53.376 52.037 -0.019 0.000 0.615 27 A CB -0.926 18.055 19.000 -0.033 0.000 0.838 27 A HN 0.349 nan 8.150 nan 0.000 0.444 28 L N 0.115 121.341 121.223 0.005 0.000 2.081 28 L HA -0.126 4.214 4.340 0.001 0.000 0.212 28 L C 2.406 179.266 176.870 -0.015 0.000 1.080 28 L CA 2.314 57.161 54.840 0.011 0.000 0.754 28 L CB -0.849 41.223 42.059 0.021 0.000 0.893 28 L HN 0.370 nan 8.230 nan 0.000 0.433 29 G N -1.501 107.286 108.800 -0.022 0.000 2.394 29 G HA2 -0.217 3.743 3.960 0.001 0.000 0.214 29 G HA3 -0.217 3.743 3.960 0.001 0.000 0.214 29 G C 1.778 176.652 174.900 -0.044 0.000 1.176 29 G CA 0.497 45.578 45.100 -0.032 0.000 0.786 29 G HN 0.326 nan 8.290 nan 0.000 0.533 30 R N -0.663 119.807 120.500 -0.049 0.000 2.148 30 R HA 0.045 4.386 4.340 0.001 0.000 0.227 30 R C 2.426 178.670 176.300 -0.093 0.000 1.103 30 R CA 0.719 56.770 56.100 -0.081 0.000 0.983 30 R CB -0.306 29.948 30.300 -0.076 0.000 0.874 30 R HN 0.372 nan 8.270 nan 0.000 0.451 31 L N 0.562 121.770 121.223 -0.024 0.000 1.994 31 L HA -0.142 4.198 4.340 0.001 0.000 0.208 31 L C 1.711 178.570 176.870 -0.018 0.000 1.071 31 L CA 1.687 56.555 54.840 0.047 0.000 0.745 31 L CB -0.297 41.823 42.059 0.100 0.000 0.892 31 L HN 0.057 nan 8.230 nan 0.000 0.431 32 L N -1.461 119.752 121.223 -0.017 0.000 2.353 32 L HA -0.133 4.208 4.340 0.001 0.000 0.220 32 L C 2.048 178.874 176.870 -0.073 0.000 1.133 32 L CA 0.879 55.709 54.840 -0.017 0.000 0.798 32 L CB -0.467 41.597 42.059 0.008 0.000 0.922 32 L HN 0.137 nan 8.230 nan 0.000 0.445 33 V N -2.565 117.278 119.914 -0.119 0.000 2.690 33 V HA -0.045 4.075 4.120 0.001 0.000 0.240 33 V C 2.094 178.038 176.094 -0.251 0.000 1.078 33 V CA 0.793 63.009 62.300 -0.140 0.000 1.102 33 V CB 0.241 31.994 31.823 -0.117 0.000 0.800 33 V HN 0.096 nan 8.190 nan 0.000 0.479 34 V N -1.060 118.633 119.914 -0.369 0.000 2.515 34 V HA -0.139 3.982 4.120 0.001 0.000 0.250 34 V C 0.673 176.086 176.094 -1.134 0.000 1.058 34 V CA 1.465 63.340 62.300 -0.708 0.000 1.064 34 V CB -0.698 30.676 31.823 -0.749 0.000 0.675 34 V HN 0.605 nan 8.190 nan 0.000 0.461 35 Y N -0.524 119.536 120.300 -0.401 0.000 2.705 35 Y HA 0.410 4.961 4.550 0.001 0.000 0.355 35 Y C -1.844 173.580 175.900 -0.792 0.000 1.039 35 Y CA -3.316 54.213 58.100 -0.953 0.000 1.233 35 Y CB 0.615 38.407 38.460 -1.113 0.000 1.103 35 Y HN 0.111 nan 8.280 nan 0.000 0.624 36 P HA -0.208 nan 4.420 nan 0.000 0.219 36 P C 1.200 178.506 177.300 0.010 0.000 1.144 36 P CA 1.707 64.756 63.100 -0.085 0.000 0.806 36 P CB -0.057 31.665 31.700 0.036 0.000 0.771 37 W N 0.362 121.734 121.300 0.121 0.000 2.436 37 W HA -0.051 4.610 4.660 0.000 0.000 0.284 37 W C 1.745 178.307 176.519 0.071 0.000 1.225 37 W CA 1.551 58.933 57.345 0.061 0.000 1.271 37 W CB -2.548 26.938 29.460 0.044 0.000 1.114 37 W HN -0.065 nan 8.180 nan 0.000 0.559 38 T N -1.045 113.466 114.554 -0.073 0.000 2.996 38 T HA -0.248 4.102 4.350 0.001 0.000 0.271 38 T C 1.447 176.329 174.700 0.303 0.000 1.126 38 T CA 1.771 63.971 62.100 0.168 0.000 1.103 38 T CB -0.586 68.343 68.868 0.102 0.000 0.870 38 T HN 0.522 nan 8.240 nan 0.000 0.528 39 Q N 0.869 120.787 119.800 0.198 0.000 2.297 39 Q HA -0.022 4.318 4.340 0.001 0.000 0.204 39 Q C 2.611 178.619 176.000 0.014 0.000 0.962 39 Q CA 0.901 56.857 55.803 0.255 0.000 0.879 39 Q CB -0.255 28.576 28.738 0.155 0.000 0.947 39 Q HN 0.766 nan 8.270 nan 0.000 0.462 40 R N 0.346 120.749 120.500 -0.162 0.000 2.174 40 R HA -0.192 4.149 4.340 0.001 0.000 0.253 40 R C 1.112 177.067 176.300 -0.575 0.000 1.165 40 R CA 1.780 57.652 56.100 -0.379 0.000 0.984 40 R CB -0.730 29.255 30.300 -0.527 0.000 0.873 40 R HN 0.217 nan 8.270 nan 0.000 0.456 41 F N -0.180 119.417 119.950 -0.587 0.000 2.811 41 F HA 0.199 4.726 4.527 0.001 0.000 0.301 41 F C 0.455 175.636 175.800 -1.032 0.000 1.151 41 F CA 0.107 57.573 58.000 -0.890 0.000 1.412 41 F CB 0.264 38.477 39.000 -1.311 0.000 1.113 41 F HN -0.104 nan 8.300 nan 0.000 0.579 42 F N -0.564 119.257 119.950 -0.216 0.000 2.818 42 F HA 0.275 4.803 4.527 0.000 0.000 0.369 42 F C 1.093 176.752 175.800 -0.236 0.000 1.327 42 F CA -1.017 56.651 58.000 -0.554 0.000 1.211 42 F CB -0.617 37.933 39.000 -0.750 0.000 1.036 42 F HN -0.027 nan 8.300 nan 0.000 0.510 43 E N -0.074 120.116 120.200 -0.017 0.000 2.502 43 E HA -0.062 4.289 4.350 0.001 0.000 0.194 43 E C 1.714 178.373 176.600 0.098 0.000 1.062 43 E CA 0.840 57.266 56.400 0.044 0.000 0.867 43 E CB 0.185 29.886 29.700 0.002 0.000 0.888 43 E HN 0.370 nan 8.360 nan 0.000 0.510 44 S N -0.504 115.282 115.700 0.144 0.000 2.556 44 S HA 0.071 4.541 4.470 0.001 0.000 0.216 44 S C 1.094 175.916 174.600 0.370 0.000 0.970 44 S CA -0.349 57.978 58.200 0.211 0.000 0.912 44 S CB -0.052 63.261 63.200 0.189 0.000 0.790 44 S HN 0.053 nan 8.310 nan 0.000 0.504 45 F N 3.020 123.039 119.950 0.115 0.000 2.811 45 F HA 0.406 4.934 4.527 0.001 0.000 0.301 45 F C 1.941 177.779 175.800 0.063 0.000 1.151 45 F CA -0.457 57.601 58.000 0.096 0.000 1.412 45 F CB -0.662 38.400 39.000 0.103 0.000 1.113 45 F HN 0.478 nan 8.300 nan 0.000 0.579 46 G N 0.313 109.255 108.800 0.236 0.000 2.509 46 G HA2 -0.320 3.640 3.960 0.001 0.000 0.259 46 G HA3 -0.320 3.640 3.960 0.001 0.000 0.259 46 G C -0.492 174.483 174.900 0.124 0.000 1.169 46 G CA -0.132 45.050 45.100 0.138 0.000 0.953 46 G HN 0.248 nan 8.290 nan 0.000 0.563 47 D N 0.902 121.355 120.400 0.089 0.000 2.401 47 D HA 0.493 5.133 4.640 0.001 0.000 0.254 47 D C 1.087 177.431 176.300 0.074 0.000 1.192 47 D CA 0.389 54.430 54.000 0.068 0.000 0.885 47 D CB 0.255 41.081 40.800 0.044 0.000 1.147 47 D HN 0.491 nan 8.370 nan 0.000 0.478 48 L N 2.598 123.861 121.223 0.068 0.000 3.519 48 L HA 0.074 4.414 4.340 0.001 0.000 0.323 48 L C 1.668 178.563 176.870 0.042 0.000 1.289 48 L CA -0.137 54.741 54.840 0.063 0.000 1.039 48 L CB 0.326 42.439 42.059 0.090 0.000 1.438 48 L HN 0.336 nan 8.230 nan 0.000 0.619 49 S N -1.218 114.503 115.700 0.035 0.000 2.442 49 S HA -0.039 4.432 4.470 0.001 0.000 0.236 49 S C 1.030 175.640 174.600 0.016 0.000 1.007 49 S CA 0.960 59.176 58.200 0.025 0.000 0.965 49 S CB -0.565 62.649 63.200 0.023 0.000 0.773 49 S HN 0.543 nan 8.310 nan 0.000 0.504 50 T N -3.318 111.243 114.554 0.012 0.000 2.864 50 T HA 0.541 4.891 4.350 0.001 0.000 0.299 50 T C -2.900 171.798 174.700 -0.004 0.000 1.166 50 T CA -1.801 60.300 62.100 0.002 0.000 1.007 50 T CB 1.552 70.420 68.868 0.000 0.000 1.219 50 T HN -0.246 nan 8.240 nan 0.000 0.506 51 P HA -0.041 nan 4.420 nan 0.000 0.216 51 P C 0.950 178.239 177.300 -0.019 0.000 1.150 51 P CA 1.015 64.100 63.100 -0.024 0.000 0.837 51 P CB 0.053 31.732 31.700 -0.034 0.000 0.786 52 D N -0.876 119.516 120.400 -0.014 0.000 2.097 52 D HA -0.085 4.556 4.640 0.001 0.000 0.197 52 D C 2.047 178.344 176.300 -0.006 0.000 0.984 52 D CA 1.464 55.457 54.000 -0.012 0.000 0.826 52 D CB -0.661 40.133 40.800 -0.010 0.000 0.973 52 D HN 0.000 nan 8.370 nan 0.000 0.460 53 A N 0.918 123.739 122.820 0.001 0.000 1.873 53 A HA -0.199 4.122 4.320 0.001 0.000 0.218 53 A C 2.580 180.171 177.584 0.013 0.000 1.193 53 A CA 1.892 53.935 52.037 0.010 0.000 0.629 53 A CB -0.958 18.052 19.000 0.018 0.000 0.826 53 A HN 0.148 nan 8.150 nan 0.000 0.447 54 V N -0.159 119.762 119.914 0.012 0.000 2.233 54 V HA -0.336 3.785 4.120 0.001 0.000 0.247 54 V C 2.667 178.761 176.094 0.001 0.000 1.050 54 V CA 2.213 64.522 62.300 0.015 0.000 1.010 54 V CB -0.776 31.048 31.823 0.002 0.000 0.637 54 V HN 0.520 nan 8.190 nan 0.000 0.444 55 M N 0.567 120.160 119.600 -0.011 0.000 2.213 55 M HA -0.072 4.409 4.480 0.001 0.000 0.263 55 M C 2.179 178.468 176.300 -0.017 0.000 1.062 55 M CA 1.977 57.266 55.300 -0.018 0.000 1.105 55 M CB -1.793 30.793 32.600 -0.023 0.000 1.385 55 M HN 0.486 nan 8.290 nan 0.000 0.417 56 G N -0.234 108.558 108.800 -0.013 0.000 2.453 56 G HA2 -0.116 3.845 3.960 0.001 0.000 0.215 56 G HA3 -0.116 3.845 3.960 0.001 0.000 0.215 56 G C 0.844 175.733 174.900 -0.017 0.000 1.147 56 G CA -0.181 44.910 45.100 -0.015 0.000 0.802 56 G HN 0.415 nan 8.290 nan 0.000 0.535 57 N N 1.605 120.300 118.700 -0.009 0.000 2.359 57 N HA 0.015 4.755 4.740 0.001 0.000 0.261 57 N C -0.982 174.497 175.510 -0.051 0.000 1.267 57 N CA -1.160 51.882 53.050 -0.014 0.000 0.864 57 N CB 1.922 40.424 38.487 0.024 0.000 1.063 57 N HN 0.035 nan 8.380 nan 0.000 0.474 58 P HA -0.091 nan 4.420 nan 0.000 0.220 58 P C 0.725 177.919 177.300 -0.177 0.000 1.152 58 P CA 1.129 64.170 63.100 -0.098 0.000 0.812 58 P CB 0.432 32.085 31.700 -0.078 0.000 0.792 59 K N 0.122 120.346 120.400 -0.294 0.000 2.025 59 K HA -0.021 4.300 4.320 0.001 0.000 0.207 59 K C 2.254 178.439 176.600 -0.692 0.000 1.049 59 K CA 0.908 56.793 56.287 -0.670 0.000 0.933 59 K CB -1.458 30.381 32.500 -1.102 0.000 0.714 59 K HN 0.054 nan 8.250 nan 0.000 0.438 60 V N 2.218 121.914 119.914 -0.364 0.000 2.380 60 V HA -0.274 3.846 4.120 0.001 0.000 0.251 60 V C 2.356 178.436 176.094 -0.025 0.000 1.063 60 V CA 1.839 64.147 62.300 0.013 0.000 1.055 60 V CB -0.497 31.366 31.823 0.066 0.000 0.657 60 V HN 0.341 nan 8.190 nan 0.000 0.455 61 K N -0.081 120.268 120.400 -0.084 0.000 2.057 61 K HA -0.070 4.250 4.320 0.001 0.000 0.206 61 K C 2.336 178.897 176.600 -0.066 0.000 1.050 61 K CA 1.403 57.653 56.287 -0.061 0.000 0.935 61 K CB -0.424 32.039 32.500 -0.061 0.000 0.715 61 K HN 0.477 nan 8.250 nan 0.000 0.439 62 A N 0.658 123.414 122.820 -0.107 0.000 1.902 62 A HA -0.221 4.099 4.320 0.001 0.000 0.217 62 A C 1.909 179.462 177.584 -0.052 0.000 1.181 62 A CA 1.754 53.741 52.037 -0.082 0.000 0.623 62 A CB -0.782 18.153 19.000 -0.108 0.000 0.818 62 A HN 0.331 nan 8.150 nan 0.000 0.443 63 H N -0.343 118.693 119.070 -0.056 0.000 2.290 63 H HA -0.073 4.483 4.556 0.001 0.000 0.298 63 H C 2.278 177.652 175.328 0.077 0.000 1.087 63 H CA 2.055 58.161 56.048 0.098 0.000 1.291 63 H CB -0.643 29.316 29.762 0.329 0.000 1.369 63 H HN 0.374 nan 8.280 nan 0.000 0.492 64 G N 0.186 108.988 108.800 0.003 0.000 2.503 64 G HA2 -0.379 3.582 3.960 0.001 0.000 0.221 64 G HA3 -0.379 3.582 3.960 0.001 0.000 0.221 64 G C 1.626 176.502 174.900 -0.041 0.000 1.131 64 G CA 1.616 46.708 45.100 -0.013 0.000 0.756 64 G HN 0.589 nan 8.290 nan 0.000 0.572 65 K N 1.328 121.699 120.400 -0.049 0.000 2.186 65 K HA 0.081 4.401 4.320 0.001 0.000 0.202 65 K C 2.167 178.754 176.600 -0.022 0.000 1.052 65 K CA 1.519 57.792 56.287 -0.024 0.000 0.965 65 K CB -0.261 32.227 32.500 -0.019 0.000 0.746 65 K HN 0.437 nan 8.250 nan 0.000 0.457 66 K N 0.883 121.235 120.400 -0.080 0.000 2.062 66 K HA 0.009 4.329 4.320 0.001 0.000 0.205 66 K C 1.908 178.485 176.600 -0.038 0.000 1.051 66 K CA 1.105 57.356 56.287 -0.061 0.000 0.941 66 K CB -0.685 31.765 32.500 -0.083 0.000 0.719 66 K HN -0.028 nan 8.250 nan 0.000 0.440 67 V N 2.015 121.856 119.914 -0.122 0.000 2.220 67 V HA -0.259 3.861 4.120 0.001 0.000 0.246 67 V C 2.396 178.548 176.094 0.098 0.000 1.049 67 V CA 1.779 64.075 62.300 -0.006 0.000 1.003 67 V CB -0.467 31.352 31.823 -0.006 0.000 0.634 67 V HN 0.260 nan 8.190 nan 0.000 0.444 68 L N 0.562 121.836 121.223 0.084 0.000 2.127 68 L HA -0.091 4.250 4.340 0.001 0.000 0.211 68 L C 2.313 179.338 176.870 0.258 0.000 1.089 68 L CA 2.122 57.060 54.840 0.163 0.000 0.757 68 L CB -0.968 41.143 42.059 0.086 0.000 0.899 68 L HN 0.371 nan 8.230 nan 0.000 0.434 69 G N -1.643 107.266 108.800 0.182 0.000 2.408 69 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 69 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 69 G C 1.658 176.689 174.900 0.218 0.000 1.150 69 G CA 0.635 45.853 45.100 0.197 0.000 0.776 69 G HN 0.537 nan 8.290 nan 0.000 0.542 70 A N 0.658 123.598 122.820 0.200 0.000 1.883 70 A HA -0.015 4.305 4.320 0.001 0.000 0.217 70 A C 2.157 179.939 177.584 0.331 0.000 1.186 70 A CA 1.676 53.849 52.037 0.227 0.000 0.624 70 A CB -0.651 18.483 19.000 0.223 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.444 71 F N 1.214 121.265 119.950 0.168 0.000 2.091 71 F HA -0.202 4.325 4.527 0.000 0.000 0.299 71 F C 2.629 178.467 175.800 0.063 0.000 1.103 71 F CA 1.915 59.985 58.000 0.117 0.000 1.228 71 F CB -0.554 38.467 39.000 0.035 0.000 0.984 71 F HN 0.200 nan 8.300 nan 0.000 0.477 72 S N 0.253 116.211 115.700 0.430 0.000 2.359 72 S HA -0.225 4.246 4.470 0.001 0.000 0.224 72 S C 1.649 176.311 174.600 0.104 0.000 1.035 72 S CA 1.535 59.917 58.200 0.303 0.000 1.018 72 S CB -0.549 62.948 63.200 0.496 0.000 0.876 72 S HN 0.504 nan 8.310 nan 0.000 0.448 73 D N 0.880 121.348 120.400 0.113 0.000 2.182 73 D HA -0.082 4.559 4.640 0.001 0.000 0.201 73 D C 2.082 178.365 176.300 -0.029 0.000 0.986 73 D CA 1.166 55.186 54.000 0.033 0.000 0.847 73 D CB -0.730 40.101 40.800 0.052 0.000 0.942 73 D HN 0.500 nan 8.370 nan 0.000 0.467 74 G N 1.252 110.041 108.800 -0.020 0.000 2.440 74 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 74 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 74 G C 1.749 176.546 174.900 -0.172 0.000 1.154 74 G CA 0.275 45.354 45.100 -0.035 0.000 0.767 74 G HN 0.222 nan 8.290 nan 0.000 0.552 75 L N 0.847 121.891 121.223 -0.298 0.000 2.265 75 L HA 0.041 4.381 4.340 0.001 0.000 0.215 75 L C 3.059 179.778 176.870 -0.251 0.000 1.117 75 L CA 1.205 55.846 54.840 -0.332 0.000 0.782 75 L CB -0.056 41.753 42.059 -0.418 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.441 76 A N -2.141 120.503 122.820 -0.294 0.000 2.169 76 A HA -0.021 4.299 4.320 0.001 0.000 0.212 76 A C 0.758 178.003 177.584 -0.565 0.000 1.153 76 A CA 0.503 52.288 52.037 -0.419 0.000 0.756 76 A CB -0.570 18.131 19.000 -0.499 0.000 0.813 76 A HN 0.559 nan 8.150 nan 0.000 0.471 77 H N -1.170 117.823 119.070 -0.129 0.000 2.591 77 H HA 0.282 4.838 4.556 0.001 0.000 0.241 77 H C 0.431 175.685 175.328 -0.123 0.000 1.292 77 H CA -0.601 55.370 56.048 -0.128 0.000 1.022 77 H CB 0.556 30.216 29.762 -0.170 0.000 1.875 77 H HN 0.176 nan 8.280 nan 0.000 0.570 78 L N 0.602 121.793 121.223 -0.053 0.000 2.549 78 L HA -0.079 4.261 4.340 0.001 0.000 0.229 78 L C 0.756 177.595 176.870 -0.051 0.000 1.158 78 L CA 1.400 56.191 54.840 -0.080 0.000 0.842 78 L CB -0.051 41.935 42.059 -0.121 0.000 0.952 78 L HN 0.438 nan 8.230 nan 0.000 0.452 79 D N -1.689 118.696 120.400 -0.025 0.000 2.402 79 D HA 0.097 4.738 4.640 0.001 0.000 0.216 79 D C 0.335 176.617 176.300 -0.030 0.000 1.128 79 D CA 0.233 54.217 54.000 -0.027 0.000 0.833 79 D CB 0.126 40.912 40.800 -0.024 0.000 0.971 79 D HN 0.176 nan 8.370 nan 0.000 0.503 80 N N 0.269 118.950 118.700 -0.032 0.000 2.609 80 N HA 0.059 4.800 4.740 0.001 0.000 0.251 80 N C 0.534 175.999 175.510 -0.075 0.000 1.526 80 N CA 0.025 53.035 53.050 -0.067 0.000 0.931 80 N CB -0.157 38.274 38.487 -0.095 0.000 1.460 80 N HN -0.143 nan 8.380 nan 0.000 0.526 81 L N -0.240 120.969 121.223 -0.023 0.000 2.265 81 L HA -0.053 4.288 4.340 0.001 0.000 0.215 81 L C 1.922 178.853 176.870 0.101 0.000 1.117 81 L CA 0.783 55.676 54.840 0.089 0.000 0.782 81 L CB -0.152 41.983 42.059 0.126 0.000 0.914 81 L HN 0.246 nan 8.230 nan 0.000 0.441 82 K N 0.148 120.520 120.400 -0.046 0.000 2.044 82 K HA 0.020 4.340 4.320 0.001 0.000 0.204 82 K C 2.162 178.715 176.600 -0.078 0.000 1.049 82 K CA 1.210 57.431 56.287 -0.110 0.000 0.945 82 K CB -0.754 31.554 32.500 -0.320 0.000 0.724 82 K HN 0.282 nan 8.250 nan 0.000 0.440 83 G N 1.306 110.037 108.800 -0.115 0.000 2.476 83 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 83 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 83 G C 1.602 176.382 174.900 -0.199 0.000 1.164 83 G CA 1.728 46.746 45.100 -0.137 0.000 0.768 83 G HN 0.259 nan 8.290 nan 0.000 0.560 84 T N 1.071 115.439 114.554 -0.309 0.000 2.643 84 T HA -0.062 4.288 4.350 0.001 0.000 0.264 84 T C 1.922 176.269 174.700 -0.587 0.000 1.045 84 T CA 1.248 63.016 62.100 -0.554 0.000 1.155 84 T CB -0.348 68.050 68.868 -0.784 0.000 0.863 84 T HN 0.238 nan 8.240 nan 0.000 0.420 85 F N 1.484 121.392 119.950 -0.070 0.000 2.811 85 F HA 0.401 4.928 4.527 0.001 0.000 0.301 85 F C 2.156 177.968 175.800 0.021 0.000 1.151 85 F CA -0.297 57.681 58.000 -0.037 0.000 1.412 85 F CB -1.025 37.933 39.000 -0.071 0.000 1.113 85 F HN 0.112 nan 8.300 nan 0.000 0.579 86 A N 0.764 123.651 122.820 0.112 0.000 1.862 86 A HA -0.317 4.004 4.320 0.001 0.000 0.217 86 A C 2.380 180.046 177.584 0.136 0.000 1.251 86 A CA 3.004 55.122 52.037 0.134 0.000 0.673 86 A CB -1.434 17.608 19.000 0.071 0.000 0.843 86 A HN 0.339 nan 8.150 nan 0.000 0.458 87 T N 0.238 114.844 114.554 0.087 0.000 2.737 87 T HA -0.141 4.209 4.350 0.001 0.000 0.269 87 T C 1.772 176.549 174.700 0.128 0.000 1.040 87 T CA 1.651 63.800 62.100 0.081 0.000 1.142 87 T CB -0.406 68.488 68.868 0.045 0.000 0.861 87 T HN 0.339 nan 8.240 nan 0.000 0.456 88 L N 0.492 121.819 121.223 0.173 0.000 2.156 88 L HA -0.009 4.331 4.340 0.001 0.000 0.208 88 L C 2.853 179.951 176.870 0.381 0.000 1.095 88 L CA 0.731 55.738 54.840 0.278 0.000 0.770 88 L CB -0.426 41.810 42.059 0.295 0.000 0.914 88 L HN 0.255 nan 8.230 nan 0.000 0.439 89 S N -0.045 115.833 115.700 0.295 0.000 2.355 89 S HA -0.198 4.272 4.470 0.001 0.000 0.222 89 S C 1.802 176.564 174.600 0.271 0.000 1.031 89 S CA 1.489 59.898 58.200 0.348 0.000 0.993 89 S CB -0.079 63.330 63.200 0.348 0.000 0.859 89 S HN 0.451 nan 8.310 nan 0.000 0.453 90 E N 0.691 120.993 120.200 0.171 0.000 2.049 90 E HA -0.218 4.133 4.350 0.001 0.000 0.198 90 E C 2.150 178.765 176.600 0.024 0.000 1.007 90 E CA 1.572 58.015 56.400 0.072 0.000 0.809 90 E CB -0.462 29.282 29.700 0.073 0.000 0.749 90 E HN 0.455 nan 8.360 nan 0.000 0.450 91 L N 0.931 122.186 121.223 0.054 0.000 2.012 91 L HA -0.217 4.124 4.340 0.001 0.000 0.210 91 L C 2.111 178.925 176.870 -0.093 0.000 1.073 91 L CA 2.045 56.864 54.840 -0.036 0.000 0.748 91 L CB -0.460 41.567 42.059 -0.054 0.000 0.891 91 L HN 0.102 nan 8.230 nan 0.000 0.431 92 H N -1.778 117.320 119.070 0.047 0.000 2.390 92 H HA -0.218 4.338 4.556 0.001 0.000 0.298 92 H C 2.397 177.715 175.328 -0.016 0.000 1.106 92 H CA 1.912 58.042 56.048 0.136 0.000 1.297 92 H CB -0.794 29.235 29.762 0.446 0.000 1.375 92 H HN 0.583 nan 8.280 nan 0.000 0.509 93 C N 0.683 119.845 119.300 -0.230 0.000 2.667 93 C HA -0.128 4.333 4.460 0.001 0.000 0.287 93 C C 2.221 177.083 174.990 -0.214 0.000 1.256 93 C CA 1.441 60.081 59.018 -0.630 0.000 1.738 93 C CB -0.565 26.645 27.740 -0.884 0.000 2.113 93 C HN 0.616 nan 8.230 nan 0.000 0.470 94 D N 0.116 120.445 120.400 -0.119 0.000 2.194 94 D HA -0.035 4.605 4.640 0.001 0.000 0.204 94 D C 2.136 178.435 176.300 -0.002 0.000 0.964 94 D CA 0.997 54.999 54.000 0.003 0.000 0.846 94 D CB -0.342 40.485 40.800 0.044 0.000 0.962 94 D HN 0.520 nan 8.370 nan 0.000 0.490 95 K N 0.141 120.439 120.400 -0.169 0.000 2.240 95 K HA 0.239 4.559 4.320 0.001 0.000 0.202 95 K C 2.307 178.535 176.600 -0.621 0.000 1.053 95 K CA 0.080 56.207 56.287 -0.267 0.000 0.973 95 K CB -0.150 32.268 32.500 -0.136 0.000 0.924 95 K HN 0.154 nan 8.250 nan 0.000 0.477 96 L N 0.781 121.701 121.223 -0.504 0.000 2.270 96 L HA 0.023 4.364 4.340 0.001 0.000 0.210 96 L C -0.246 176.401 176.870 -0.371 0.000 1.104 96 L CA 0.362 54.962 54.840 -0.401 0.000 0.804 96 L CB -0.706 41.186 42.059 -0.278 0.000 0.937 96 L HN 0.349 nan 8.230 nan 0.000 0.450 97 H N -1.027 118.102 119.070 0.099 0.000 2.748 97 H HA -0.092 4.464 4.556 0.001 0.000 0.322 97 H C -0.504 175.009 175.328 0.309 0.000 1.208 97 H CA 0.091 56.230 56.048 0.151 0.000 1.151 97 H CB -2.371 27.463 29.762 0.120 0.000 1.505 97 H HN 0.078 nan 8.280 nan 0.000 0.429 98 V N 1.079 121.186 119.914 0.322 0.000 2.394 98 V HA 0.095 4.215 4.120 0.001 0.000 0.282 98 V C 0.958 177.162 176.094 0.182 0.000 1.031 98 V CA -0.751 61.684 62.300 0.224 0.000 0.881 98 V CB 2.073 33.847 31.823 -0.083 0.000 0.982 98 V HN 0.344 nan 8.190 nan 0.000 0.451 99 D N 6.867 127.343 120.400 0.126 0.000 2.412 99 D HA 0.108 4.749 4.640 0.001 0.000 0.257 99 D C -1.571 174.436 176.300 -0.487 0.000 1.217 99 D CA -1.726 52.220 54.000 -0.090 0.000 0.897 99 D CB 1.690 42.500 40.800 0.016 0.000 1.132 99 D HN 0.225 nan 8.370 nan 0.000 0.493 100 P HA -0.166 nan 4.420 nan 0.000 0.223 100 P C 0.863 177.761 177.300 -0.670 0.000 1.140 100 P CA 0.836 63.298 63.100 -1.064 0.000 0.783 100 P CB 0.311 31.537 31.700 -0.790 0.000 0.759 101 E N -0.126 119.838 120.200 -0.394 0.000 2.106 101 E HA -0.174 4.177 4.350 0.001 0.000 0.192 101 E C 1.748 178.252 176.600 -0.160 0.000 0.984 101 E CA 1.248 57.532 56.400 -0.193 0.000 0.806 101 E CB -0.933 28.711 29.700 -0.095 0.000 0.750 101 E HN 0.106 nan 8.360 nan 0.000 0.458 102 N N 0.141 118.723 118.700 -0.197 0.000 2.091 102 N HA -0.197 4.543 4.740 0.001 0.000 0.193 102 N C 1.529 177.044 175.510 0.009 0.000 1.021 102 N CA 1.438 54.441 53.050 -0.079 0.000 0.862 102 N CB -0.544 37.906 38.487 -0.061 0.000 1.018 102 N HN 0.257 nan 8.380 nan 0.000 0.429 103 F N 0.868 120.792 119.950 -0.044 0.000 2.216 103 F HA -0.032 4.495 4.527 0.000 0.000 0.300 103 F C 2.307 178.084 175.800 -0.039 0.000 1.085 103 F CA 0.618 58.581 58.000 -0.063 0.000 1.326 103 F CB -0.843 38.083 39.000 -0.123 0.000 1.027 103 F HN -0.060 nan 8.300 nan 0.000 0.497 104 R N 0.089 120.633 120.500 0.073 0.000 2.119 104 R HA 0.067 4.407 4.340 0.001 0.000 0.222 104 R C 2.263 178.576 176.300 0.023 0.000 1.088 104 R CA 0.489 56.613 56.100 0.040 0.000 0.984 104 R CB -0.618 29.678 30.300 -0.007 0.000 0.884 104 R HN 0.271 nan 8.270 nan 0.000 0.447 105 L N -0.124 121.087 121.223 -0.020 0.000 1.976 105 L HA -0.186 4.154 4.340 0.001 0.000 0.209 105 L C 2.100 179.003 176.870 0.055 0.000 1.071 105 L CA 1.024 55.810 54.840 -0.090 0.000 0.746 105 L CB -0.599 41.332 42.059 -0.214 0.000 0.890 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.460 121.738 121.223 0.092 0.000 1.956 106 L HA -0.179 4.162 4.340 0.001 0.000 0.216 106 L C 2.424 179.346 176.870 0.086 0.000 1.073 106 L CA 2.422 57.326 54.840 0.107 0.000 0.762 106 L CB -1.315 40.822 42.059 0.130 0.000 0.889 106 L HN 0.226 nan 8.230 nan 0.000 0.433 107 G N -0.949 107.911 108.800 0.100 0.000 2.547 107 G HA2 -0.411 3.550 3.960 0.001 0.000 0.221 107 G HA3 -0.411 3.550 3.960 0.001 0.000 0.221 107 G C 1.483 176.443 174.900 0.101 0.000 1.140 107 G CA 1.244 46.410 45.100 0.109 0.000 0.760 107 G HN 0.504 nan 8.290 nan 0.000 0.583 108 N N -0.035 118.723 118.700 0.096 0.000 2.142 108 N HA -0.063 4.677 4.740 0.001 0.000 0.186 108 N C 2.346 177.918 175.510 0.102 0.000 1.023 108 N CA 0.975 54.089 53.050 0.107 0.000 0.852 108 N CB -0.553 37.998 38.487 0.106 0.000 0.998 108 N HN 0.197 nan 8.380 nan 0.000 0.424 109 V N 1.223 121.200 119.914 0.105 0.000 2.295 109 V HA -0.185 3.935 4.120 0.001 0.000 0.246 109 V C 2.351 178.455 176.094 0.018 0.000 1.049 109 V CA 1.070 63.414 62.300 0.074 0.000 1.024 109 V CB -0.522 31.355 31.823 0.091 0.000 0.648 109 V HN 0.221 nan 8.190 nan 0.000 0.447 110 L N -0.111 121.116 121.223 0.007 0.000 2.013 110 L HA -0.175 4.165 4.340 0.001 0.000 0.212 110 L C 2.343 179.181 176.870 -0.054 0.000 1.073 110 L CA 2.035 56.850 54.840 -0.041 0.000 0.753 110 L CB -0.537 41.472 42.059 -0.084 0.000 0.890 110 L HN 0.133 nan 8.230 nan 0.000 0.432 111 V N -1.553 118.369 119.914 0.013 0.000 2.515 111 V HA -0.312 3.808 4.120 0.001 0.000 0.250 111 V C 2.595 178.621 176.094 -0.114 0.000 1.058 111 V CA 1.648 63.960 62.300 0.021 0.000 1.064 111 V CB -0.413 31.540 31.823 0.217 0.000 0.675 111 V HN 0.659 nan 8.190 nan 0.000 0.461 112 C N -0.834 118.442 119.300 -0.040 0.000 2.436 112 C HA -0.118 4.342 4.460 0.001 0.000 0.277 112 C C 2.722 177.653 174.990 -0.097 0.000 1.241 112 C CA 1.096 60.087 59.018 -0.045 0.000 1.721 112 C CB -0.714 27.020 27.740 -0.010 0.000 2.043 112 C HN 0.430 nan 8.230 nan 0.000 0.472 113 V N 1.229 121.092 119.914 -0.085 0.000 2.282 113 V HA -0.277 3.843 4.120 0.001 0.000 0.249 113 V C 2.314 178.335 176.094 -0.123 0.000 1.057 113 V CA 2.156 64.417 62.300 -0.064 0.000 1.032 113 V CB -0.708 31.082 31.823 -0.055 0.000 0.645 113 V HN 0.556 nan 8.190 nan 0.000 0.447 114 L N -0.272 120.776 121.223 -0.292 0.000 2.131 114 L HA -0.170 4.170 4.340 0.001 0.000 0.210 114 L C 2.653 179.128 176.870 -0.658 0.000 1.092 114 L CA 1.539 56.089 54.840 -0.483 0.000 0.759 114 L CB -0.820 40.808 42.059 -0.719 0.000 0.903 114 L HN 0.403 nan 8.230 nan 0.000 0.435 115 A N -1.192 121.158 122.820 -0.783 0.000 1.897 115 A HA -0.220 4.100 4.320 0.001 0.000 0.215 115 A C 2.246 179.808 177.584 -0.036 0.000 1.181 115 A CA 1.168 52.895 52.037 -0.516 0.000 0.620 115 A CB -0.787 18.084 19.000 -0.214 0.000 0.821 115 A HN 0.457 nan 8.150 nan 0.000 0.443 116 H N -1.782 117.230 119.070 -0.097 0.000 2.299 116 H HA -0.190 4.367 4.556 0.001 0.000 0.302 116 H C 2.188 177.508 175.328 -0.014 0.000 1.078 116 H CA 1.737 57.763 56.048 -0.037 0.000 1.323 116 H CB -0.225 29.512 29.762 -0.042 0.000 1.381 116 H HN 0.640 nan 8.280 nan 0.000 0.498 117 H N -0.089 118.912 119.070 -0.115 0.000 2.421 117 H HA -0.125 4.431 4.556 0.001 0.000 0.298 117 H C 1.010 176.066 175.328 -0.452 0.000 1.087 117 H CA 1.576 57.439 56.048 -0.308 0.000 1.330 117 H CB -0.128 29.469 29.762 -0.275 0.000 1.388 117 H HN 0.328 nan 8.280 nan 0.000 0.526 118 F N -0.470 119.510 119.950 0.049 0.000 2.682 118 F HA 0.277 4.804 4.527 0.001 0.000 0.308 118 F C 1.896 177.731 175.800 0.059 0.000 1.093 118 F CA 0.425 58.468 58.000 0.071 0.000 1.244 118 F CB 0.135 39.191 39.000 0.093 0.000 1.052 118 F HN 0.301 nan 8.300 nan 0.000 0.573 119 G N 2.083 110.978 108.800 0.158 0.000 2.602 119 G HA2 -0.469 3.491 3.960 0.001 0.000 0.306 119 G HA3 -0.469 3.491 3.960 0.001 0.000 0.306 119 G C 1.312 176.339 174.900 0.211 0.000 1.301 119 G CA 0.785 45.965 45.100 0.133 0.000 0.974 119 G HN 0.517 nan 8.290 nan 0.000 0.547 120 K N 0.287 120.779 120.400 0.152 0.000 2.366 120 K HA -0.105 4.216 4.320 0.001 0.000 0.202 120 K C 1.953 178.651 176.600 0.163 0.000 1.045 120 K CA 2.352 58.724 56.287 0.141 0.000 0.934 120 K CB -0.107 32.447 32.500 0.091 0.000 0.746 120 K HN 0.589 nan 8.250 nan 0.000 0.470 121 E N -0.177 120.152 120.200 0.215 0.000 2.427 121 E HA -0.063 4.288 4.350 0.001 0.000 0.196 121 E C -0.459 176.274 176.600 0.220 0.000 1.028 121 E CA -0.049 56.474 56.400 0.205 0.000 0.864 121 E CB 0.079 29.937 29.700 0.262 0.000 0.813 121 E HN 0.326 nan 8.360 nan 0.000 0.514 122 F N 2.414 122.416 119.950 0.087 0.000 2.640 122 F HA 0.062 4.590 4.527 0.001 0.000 0.354 122 F C 0.304 176.135 175.800 0.052 0.000 1.213 122 F CA -0.355 57.673 58.000 0.046 0.000 1.314 122 F CB -0.500 38.539 39.000 0.065 0.000 1.679 122 F HN -0.210 nan 8.300 nan 0.000 0.622 123 T N 1.162 115.646 114.554 -0.117 0.000 2.813 123 T HA 0.165 4.515 4.350 0.001 0.000 0.297 123 T C -1.519 173.054 174.700 -0.211 0.000 1.036 123 T CA -1.406 60.636 62.100 -0.097 0.000 1.044 123 T CB 0.842 69.680 68.868 -0.050 0.000 0.993 123 T HN 0.124 nan 8.240 nan 0.000 0.535 124 P HA -0.064 nan 4.420 nan 0.000 0.216 124 P C -1.486 175.741 177.300 -0.123 0.000 1.157 124 P CA 1.397 64.438 63.100 -0.098 0.000 0.880 124 P CB -1.254 30.424 31.700 -0.035 0.000 0.791 125 P HA -0.114 nan 4.420 nan 0.000 0.215 125 P C 1.645 178.878 177.300 -0.112 0.000 1.153 125 P CA 1.109 64.158 63.100 -0.085 0.000 0.853 125 P CB -0.472 31.195 31.700 -0.056 0.000 0.788 126 V N -0.224 119.584 119.914 -0.177 0.000 2.427 126 V HA -0.253 3.867 4.120 0.001 0.000 0.248 126 V C 2.719 178.683 176.094 -0.217 0.000 1.051 126 V CA 1.735 63.940 62.300 -0.159 0.000 1.048 126 V CB -1.212 30.486 31.823 -0.207 0.000 0.666 126 V HN 0.181 nan 8.190 nan 0.000 0.456 127 Q N 0.314 119.796 119.800 -0.529 0.000 2.014 127 Q HA -0.303 4.037 4.340 0.001 0.000 0.207 127 Q C 2.309 178.293 176.000 -0.028 0.000 0.993 127 Q CA 2.621 58.176 55.803 -0.414 0.000 0.850 127 Q CB -0.398 28.156 28.738 -0.307 0.000 0.916 127 Q HN 0.589 nan 8.270 nan 0.000 0.417 128 A N 0.961 123.752 122.820 -0.048 0.000 1.884 128 A HA -0.283 4.038 4.320 0.001 0.000 0.219 128 A C 2.372 179.949 177.584 -0.012 0.000 1.197 128 A CA 2.613 54.642 52.037 -0.013 0.000 0.637 128 A CB -1.452 17.528 19.000 -0.033 0.000 0.827 128 A HN 0.668 nan 8.150 nan 0.000 0.450 129 A N -1.914 120.881 122.820 -0.042 0.000 1.892 129 A HA -0.175 4.146 4.320 0.001 0.000 0.218 129 A C 2.143 179.633 177.584 -0.156 0.000 1.188 129 A CA 1.872 53.846 52.037 -0.105 0.000 0.631 129 A CB -0.862 18.057 19.000 -0.136 0.000 0.822 129 A HN 0.643 nan 8.150 nan 0.000 0.447 130 Y N -0.003 120.297 120.300 0.001 0.000 2.242 130 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 130 Y C 2.874 178.823 175.900 0.083 0.000 1.137 130 Y CA 1.705 59.852 58.100 0.078 0.000 1.181 130 Y CB -0.040 38.543 38.460 0.205 0.000 0.989 130 Y HN 0.342 nan 8.280 nan 0.000 0.527 131 Q N 0.512 120.414 119.800 0.171 0.000 2.084 131 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 131 Q C 1.997 178.030 176.000 0.056 0.000 0.978 131 Q CA 1.481 57.357 55.803 0.121 0.000 0.844 131 Q CB -0.298 28.499 28.738 0.098 0.000 0.898 131 Q HN 0.532 nan 8.270 nan 0.000 0.426 132 K N 0.085 120.488 120.400 0.006 0.000 2.063 132 K HA -0.102 4.218 4.320 0.001 0.000 0.208 132 K C 2.212 178.783 176.600 -0.049 0.000 1.048 132 K CA 1.449 57.718 56.287 -0.030 0.000 0.928 132 K CB -0.129 32.338 32.500 -0.055 0.000 0.713 132 K HN 0.007 nan 8.250 nan 0.000 0.442 133 V N 1.524 121.391 119.914 -0.077 0.000 2.379 133 V HA -0.196 3.924 4.120 0.001 0.000 0.245 133 V C 2.421 178.502 176.094 -0.023 0.000 1.044 133 V CA 1.697 63.928 62.300 -0.115 0.000 1.036 133 V CB -0.496 31.181 31.823 -0.242 0.000 0.664 133 V HN 0.238 nan 8.190 nan 0.000 0.453 134 V N -0.570 119.410 119.914 0.110 0.000 2.427 134 V HA -0.103 4.018 4.120 0.001 0.000 0.248 134 V C 2.497 178.626 176.094 0.059 0.000 1.051 134 V CA 1.780 64.176 62.300 0.159 0.000 1.048 134 V CB -1.335 30.623 31.823 0.225 0.000 0.666 134 V HN 0.365 nan 8.190 nan 0.000 0.456 135 A N 1.642 124.482 122.820 0.034 0.000 1.858 135 A HA 0.030 4.350 4.320 0.001 0.000 0.216 135 A C 2.477 180.049 177.584 -0.019 0.000 1.190 135 A CA 2.199 54.243 52.037 0.012 0.000 0.617 135 A CB -1.688 17.319 19.000 0.012 0.000 0.827 135 A HN 0.726 nan 8.150 nan 0.000 0.443 136 G N -0.581 108.192 108.800 -0.045 0.000 2.513 136 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 136 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 136 G C 1.513 176.347 174.900 -0.110 0.000 1.160 136 G CA 1.538 46.595 45.100 -0.071 0.000 0.767 136 G HN 0.370 nan 8.290 nan 0.000 0.571 137 V N 1.273 121.079 119.914 -0.180 0.000 2.453 137 V HA -0.015 4.105 4.120 0.001 0.000 0.247 137 V C 3.277 179.173 176.094 -0.330 0.000 1.048 137 V CA 1.781 63.854 62.300 -0.378 0.000 1.049 137 V CB -0.690 30.819 31.823 -0.524 0.000 0.672 137 V HN 0.502 nan 8.190 nan 0.000 0.457 138 A N 0.705 123.442 122.820 -0.139 0.000 1.865 138 A HA -0.256 4.064 4.320 0.001 0.000 0.217 138 A C 2.073 179.672 177.584 0.024 0.000 1.191 138 A CA 2.268 54.308 52.037 0.004 0.000 0.623 138 A CB -0.761 18.271 19.000 0.054 0.000 0.826 138 A HN 0.570 nan 8.150 nan 0.000 0.444 139 N N 0.496 119.193 118.700 -0.005 0.000 2.069 139 N HA -0.130 4.610 4.740 0.001 0.000 0.191 139 N C 1.781 177.326 175.510 0.057 0.000 1.031 139 N CA 1.825 54.890 53.050 0.025 0.000 0.852 139 N CB -0.673 37.821 38.487 0.011 0.000 1.018 139 N HN 0.469 nan 8.380 nan 0.000 0.423 140 A N 0.085 122.903 122.820 -0.004 0.000 2.125 140 A HA 0.006 4.326 4.320 0.001 0.000 0.219 140 A C 2.177 179.825 177.584 0.108 0.000 1.156 140 A CA 0.817 52.878 52.037 0.040 0.000 0.671 140 A CB -0.413 18.623 19.000 0.061 0.000 0.794 140 A HN 0.251 nan 8.150 nan 0.000 0.459 141 L N -1.817 119.419 121.223 0.021 0.000 2.463 141 L HA 0.101 4.441 4.340 0.001 0.000 0.219 141 L C 2.783 179.863 176.870 0.350 0.000 1.088 141 L CA 0.637 55.516 54.840 0.066 0.000 0.849 141 L CB -0.116 41.674 42.059 -0.448 0.000 1.012 141 L HN 0.379 nan 8.230 nan 0.000 0.468 142 A N -1.017 121.946 122.820 0.238 0.000 1.929 142 A HA -0.239 4.082 4.320 0.001 0.000 0.216 142 A C 2.123 179.885 177.584 0.296 0.000 1.176 142 A CA 0.999 53.064 52.037 0.047 0.000 0.628 142 A CB -0.823 18.140 19.000 -0.062 0.000 0.816 142 A HN 0.455 nan 8.150 nan 0.000 0.444 143 H N 0.118 119.307 119.070 0.200 0.000 2.478 143 H HA -0.155 4.402 4.556 0.000 0.000 0.294 143 H C 0.508 175.966 175.328 0.217 0.000 1.125 143 H CA 1.820 57.975 56.048 0.179 0.000 1.225 143 H CB 0.217 30.056 29.762 0.127 0.000 1.360 143 H HN 0.261 nan 8.280 nan 0.000 0.519 144 K N 0.060 120.587 120.400 0.212 0.000 2.414 144 K HA 0.031 4.351 4.320 0.001 0.000 0.204 144 K C -0.622 176.106 176.600 0.213 0.000 1.026 144 K CA -0.323 56.041 56.287 0.127 0.000 1.108 144 K CB 0.163 32.758 32.500 0.158 0.000 0.855 144 K HN 0.145 nan 8.250 nan 0.000 0.517 145 Y N 2.071 122.438 120.300 0.112 0.000 2.511 145 Y HA -0.004 4.546 4.550 0.001 0.000 0.332 145 Y C 1.097 177.074 175.900 0.129 0.000 1.177 145 Y CA 0.330 58.493 58.100 0.105 0.000 1.422 145 Y CB 0.354 38.853 38.460 0.065 0.000 1.271 145 Y HN 0.283 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.109 119.070 0.065 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.072 56.048 0.039 0.000 1.023 146 H CB 0.000 29.764 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496