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 1aby_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 H N 2.522 121.571 119.070 -0.036 0.000 2.686 2 H HA -0.081 4.475 4.556 0.000 0.000 0.294 2 H C -2.144 173.162 175.328 -0.038 0.000 0.852 2 H CA 1.012 57.039 56.048 -0.034 0.000 0.949 2 H CB -0.978 28.768 29.762 -0.027 0.000 1.575 2 H HN 0.261 nan 8.280 nan 0.000 0.310 3 L N 3.291 124.394 121.223 -0.200 0.000 2.334 3 L HA 0.487 4.827 4.340 0.000 0.000 0.275 3 L C 1.206 177.877 176.870 -0.332 0.000 1.036 3 L CA -0.111 54.578 54.840 -0.252 0.000 0.807 3 L CB 1.430 43.396 42.059 -0.155 0.000 1.231 3 L HN 0.713 nan 8.230 nan 0.000 0.438 4 T N -1.520 112.862 114.554 -0.287 0.000 2.766 4 T HA 0.275 4.625 4.350 0.000 0.000 0.295 4 T C -1.967 172.657 174.700 -0.127 0.000 1.024 4 T CA -1.242 60.729 62.100 -0.215 0.000 1.018 4 T CB 0.797 69.571 68.868 -0.156 0.000 1.002 4 T HN 0.411 nan 8.240 nan 0.000 0.532 5 P HA -0.071 nan 4.420 nan 0.000 0.216 5 P C 1.706 178.969 177.300 -0.061 0.000 1.153 5 P CA 0.809 63.875 63.100 -0.057 0.000 0.844 5 P CB 0.026 31.705 31.700 -0.035 0.000 0.787 6 E N 0.326 120.490 120.200 -0.061 0.000 2.268 6 E HA -0.193 4.157 4.350 0.000 0.000 0.195 6 E C 1.626 178.183 176.600 -0.072 0.000 0.995 6 E CA 1.196 57.562 56.400 -0.057 0.000 0.836 6 E CB -0.918 28.753 29.700 -0.048 0.000 0.763 6 E HN 0.405 nan 8.360 nan 0.000 0.491 7 E N 1.174 121.318 120.200 -0.094 0.000 2.072 7 E HA -0.056 4.294 4.350 0.000 0.000 0.190 7 E C 2.069 178.590 176.600 -0.131 0.000 0.982 7 E CA 0.615 56.944 56.400 -0.117 0.000 0.803 7 E CB 0.062 29.681 29.700 -0.135 0.000 0.755 7 E HN 0.209 nan 8.360 nan 0.000 0.453 8 K N 0.460 120.790 120.400 -0.116 0.000 2.063 8 K HA -0.145 4.175 4.320 0.000 0.000 0.208 8 K C 2.394 178.944 176.600 -0.083 0.000 1.048 8 K CA 1.289 57.511 56.287 -0.108 0.000 0.928 8 K CB -0.245 32.206 32.500 -0.082 0.000 0.713 8 K HN -0.046 nan 8.250 nan 0.000 0.442 9 S N 0.353 116.016 115.700 -0.062 0.000 2.382 9 S HA -0.121 4.350 4.470 0.000 0.000 0.228 9 S C 1.991 176.574 174.600 -0.028 0.000 1.027 9 S CA 1.180 59.358 58.200 -0.036 0.000 0.991 9 S CB -0.108 63.073 63.200 -0.031 0.000 0.823 9 S HN 0.375 nan 8.310 nan 0.000 0.469 10 A N 0.771 123.562 122.820 -0.049 0.000 1.873 10 A HA 0.051 4.372 4.320 0.000 0.000 0.215 10 A C 2.334 179.913 177.584 -0.008 0.000 1.186 10 A CA 1.574 53.590 52.037 -0.035 0.000 0.616 10 A CB -1.091 17.875 19.000 -0.057 0.000 0.823 10 A HN 0.419 nan 8.150 nan 0.000 0.442 11 V N 0.818 120.665 119.914 -0.111 0.000 2.255 11 V HA -0.293 3.828 4.120 0.000 0.000 0.247 11 V C 3.099 179.256 176.094 0.105 0.000 1.051 11 V CA 2.730 64.900 62.300 -0.216 0.000 1.018 11 V CB -1.427 30.114 31.823 -0.470 0.000 0.641 11 V HN 0.856 nan 8.190 nan 0.000 0.445 12 T N -1.192 113.400 114.554 0.062 0.000 2.777 12 T HA -0.131 4.220 4.350 0.000 0.000 0.266 12 T C 1.940 176.749 174.700 0.182 0.000 1.040 12 T CA 1.493 63.684 62.100 0.151 0.000 1.141 12 T CB -0.557 68.350 68.868 0.065 0.000 0.868 12 T HN 0.479 nan 8.240 nan 0.000 0.444 13 A N 1.561 124.444 122.820 0.105 0.000 1.883 13 A HA 0.050 4.371 4.320 0.000 0.000 0.217 13 A C 2.357 179.995 177.584 0.090 0.000 1.186 13 A CA 1.757 53.841 52.037 0.078 0.000 0.624 13 A CB -1.047 17.974 19.000 0.035 0.000 0.822 13 A HN 0.468 nan 8.150 nan 0.000 0.444 14 L N -1.501 119.783 121.223 0.102 0.000 2.109 14 L HA -0.078 4.262 4.340 0.000 0.000 0.207 14 L C 2.273 179.218 176.870 0.125 0.000 1.086 14 L CA 1.445 56.287 54.840 0.004 0.000 0.760 14 L CB -0.470 41.568 42.059 -0.034 0.000 0.910 14 L HN 0.691 nan 8.230 nan 0.000 0.437 15 W N 0.183 121.581 121.300 0.164 0.000 2.364 15 W HA -0.165 4.495 4.660 0.000 0.000 0.281 15 W C 1.850 178.466 176.519 0.162 0.000 1.219 15 W CA 1.232 58.703 57.345 0.211 0.000 1.220 15 W CB -0.229 29.371 29.460 0.234 0.000 1.127 15 W HN 0.373 nan 8.180 nan 0.000 0.556 16 G N 0.511 109.386 108.800 0.126 0.000 2.443 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 16 G C 1.439 176.347 174.900 0.012 0.000 1.131 16 G CA 0.529 45.661 45.100 0.055 0.000 0.775 16 G HN 0.250 nan 8.290 nan 0.000 0.547 17 K N -0.068 120.368 120.400 0.060 0.000 2.444 17 K HA 0.224 4.544 4.320 0.000 0.000 0.193 17 K C 0.039 176.714 176.600 0.126 0.000 1.024 17 K CA -0.283 56.087 56.287 0.138 0.000 1.077 17 K CB 0.871 33.540 32.500 0.282 0.000 0.833 17 K HN 0.121 nan 8.250 nan 0.000 0.517 18 V N 2.582 122.455 119.914 -0.068 0.000 2.546 18 V HA 0.037 4.158 4.120 0.000 0.000 0.284 18 V C 0.040 175.928 176.094 -0.344 0.000 1.050 18 V CA -0.732 61.385 62.300 -0.304 0.000 0.981 18 V CB 1.145 32.480 31.823 -0.814 0.000 0.990 18 V HN 0.204 nan 8.190 nan 0.000 0.474 19 N N 4.435 122.933 118.700 -0.336 0.000 2.801 19 N HA 0.173 4.913 4.740 0.000 0.000 0.235 19 N C 0.746 176.112 175.510 -0.239 0.000 1.069 19 N CA -0.159 52.743 53.050 -0.247 0.000 0.946 19 N CB 1.235 39.583 38.487 -0.232 0.000 1.212 19 N HN 0.349 nan 8.380 nan 0.000 0.509 20 V N 2.124 121.923 119.914 -0.193 0.000 2.313 20 V HA -0.308 3.812 4.120 0.000 0.000 0.253 20 V C 1.507 177.559 176.094 -0.070 0.000 1.070 20 V CA 2.007 64.248 62.300 -0.098 0.000 1.057 20 V CB -0.287 31.554 31.823 0.030 0.000 0.653 20 V HN 0.598 nan 8.190 nan 0.000 0.450 21 D N -0.676 119.683 120.400 -0.068 0.000 2.144 21 D HA -0.199 4.441 4.640 0.000 0.000 0.199 21 D C 2.153 178.402 176.300 -0.085 0.000 0.984 21 D CA 1.605 55.570 54.000 -0.059 0.000 0.834 21 D CB -0.091 40.678 40.800 -0.051 0.000 0.955 21 D HN 0.654 nan 8.370 nan 0.000 0.465 22 E N 0.470 120.594 120.200 -0.126 0.000 2.046 22 E HA -0.101 4.249 4.350 0.000 0.000 0.190 22 E C 2.163 178.663 176.600 -0.168 0.000 0.982 22 E CA 0.504 56.812 56.400 -0.154 0.000 0.800 22 E CB 0.294 29.870 29.700 -0.205 0.000 0.756 22 E HN -0.027 nan 8.360 nan 0.000 0.449 23 V N 0.510 120.303 119.914 -0.203 0.000 2.453 23 V HA -0.114 4.006 4.120 0.000 0.000 0.247 23 V C 2.366 178.390 176.094 -0.117 0.000 1.048 23 V CA 1.717 63.902 62.300 -0.191 0.000 1.049 23 V CB -0.624 31.057 31.823 -0.238 0.000 0.672 23 V HN 0.472 nan 8.190 nan 0.000 0.457 24 G N 0.227 108.976 108.800 -0.085 0.000 2.422 24 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 24 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 24 G C 1.612 176.474 174.900 -0.063 0.000 1.146 24 G CA 0.953 46.021 45.100 -0.054 0.000 0.769 24 G HN 0.573 nan 8.290 nan 0.000 0.547 25 G N 0.227 108.987 108.800 -0.067 0.000 2.408 25 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 25 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 25 G C 1.551 176.415 174.900 -0.061 0.000 1.150 25 G CA 1.110 46.175 45.100 -0.058 0.000 0.776 25 G HN 0.527 nan 8.290 nan 0.000 0.542 26 E N 0.173 120.329 120.200 -0.074 0.000 2.112 26 E HA 0.117 4.467 4.350 0.000 0.000 0.190 26 E C 2.753 179.310 176.600 -0.071 0.000 0.979 26 E CA 0.755 57.111 56.400 -0.072 0.000 0.814 26 E CB -0.151 29.503 29.700 -0.078 0.000 0.762 26 E HN 0.321 nan 8.360 nan 0.000 0.460 27 A N 0.524 123.300 122.820 -0.073 0.000 1.902 27 A HA -0.149 4.171 4.320 0.000 0.000 0.217 27 A C 2.047 179.599 177.584 -0.053 0.000 1.181 27 A CA 1.036 53.033 52.037 -0.065 0.000 0.623 27 A CB -0.490 18.468 19.000 -0.071 0.000 0.818 27 A HN 0.297 nan 8.150 nan 0.000 0.443 28 L N -0.586 120.604 121.223 -0.055 0.000 2.240 28 L HA 0.049 4.389 4.340 0.000 0.000 0.211 28 L C 2.595 179.427 176.870 -0.064 0.000 1.106 28 L CA 1.260 56.066 54.840 -0.056 0.000 0.793 28 L CB -0.382 41.651 42.059 -0.045 0.000 0.927 28 L HN 0.414 nan 8.230 nan 0.000 0.446 29 G N -0.929 107.837 108.800 -0.056 0.000 2.403 29 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 29 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 29 G C 1.740 176.595 174.900 -0.075 0.000 1.154 29 G CA 0.245 45.311 45.100 -0.056 0.000 0.784 29 G HN 0.258 nan 8.290 nan 0.000 0.538 30 R N -0.521 119.931 120.500 -0.081 0.000 2.092 30 R HA 0.029 4.369 4.340 0.000 0.000 0.231 30 R C 2.432 178.666 176.300 -0.109 0.000 1.119 30 R CA 0.923 56.961 56.100 -0.104 0.000 0.970 30 R CB -0.507 29.732 30.300 -0.102 0.000 0.864 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 0.881 122.073 121.223 -0.052 0.000 2.017 31 L HA -0.152 4.188 4.340 0.000 0.000 0.208 31 L C 1.797 178.634 176.870 -0.056 0.000 1.073 31 L CA 1.707 56.556 54.840 0.015 0.000 0.745 31 L CB -0.320 41.758 42.059 0.033 0.000 0.894 31 L HN 0.062 nan 8.230 nan 0.000 0.432 32 L N -1.341 119.826 121.223 -0.092 0.000 2.291 32 L HA -0.035 4.305 4.340 0.000 0.000 0.214 32 L C 2.276 179.078 176.870 -0.113 0.000 1.120 32 L CA 0.960 55.743 54.840 -0.095 0.000 0.799 32 L CB -0.904 41.101 42.059 -0.090 0.000 0.925 32 L HN 0.144 nan 8.230 nan 0.000 0.446 33 V N -2.186 117.645 119.914 -0.137 0.000 2.685 33 V HA -0.033 4.088 4.120 0.000 0.000 0.244 33 V C 2.185 178.140 176.094 -0.231 0.000 1.054 33 V CA 0.643 62.856 62.300 -0.145 0.000 1.076 33 V CB 0.434 32.185 31.823 -0.120 0.000 0.725 33 V HN 0.133 nan 8.190 nan 0.000 0.467 34 V N -1.415 118.287 119.914 -0.353 0.000 2.649 34 V HA -0.007 4.113 4.120 0.000 0.000 0.248 34 V C 0.695 176.235 176.094 -0.924 0.000 1.054 34 V CA 1.141 63.073 62.300 -0.614 0.000 1.073 34 V CB -0.379 30.998 31.823 -0.743 0.000 0.699 34 V HN 0.601 nan 8.190 nan 0.000 0.463 35 Y N 0.545 120.555 120.300 -0.484 0.000 2.562 35 Y HA 0.363 4.913 4.550 0.000 0.000 0.363 35 Y C -1.506 173.800 175.900 -0.990 0.000 0.991 35 Y CA -3.134 54.293 58.100 -1.122 0.000 1.121 35 Y CB 0.237 38.165 38.460 -0.886 0.000 1.159 35 Y HN 0.146 nan 8.280 nan 0.000 0.651 36 P HA -0.218 nan 4.420 nan 0.000 0.219 36 P C 1.023 178.324 177.300 0.001 0.000 1.144 36 P CA 1.837 64.848 63.100 -0.148 0.000 0.806 36 P CB -0.022 31.672 31.700 -0.011 0.000 0.771 37 W N 0.986 122.370 121.300 0.141 0.000 2.595 37 W HA 0.004 4.665 4.660 0.001 0.000 0.257 37 W C 1.647 178.260 176.519 0.157 0.000 1.267 37 W CA 1.428 58.841 57.345 0.113 0.000 1.300 37 W CB -2.299 27.220 29.460 0.097 0.000 1.120 37 W HN -0.058 nan 8.180 nan 0.000 0.618 38 T N -0.640 113.941 114.554 0.046 0.000 3.085 38 T HA -0.176 4.174 4.350 0.000 0.000 0.263 38 T C 1.600 176.582 174.700 0.469 0.000 1.127 38 T CA 1.084 63.396 62.100 0.354 0.000 1.103 38 T CB -0.605 68.412 68.868 0.249 0.000 0.921 38 T HN 0.618 nan 8.240 nan 0.000 0.510 39 Q N 0.935 120.895 119.800 0.266 0.000 2.515 39 Q HA 0.057 4.397 4.340 0.000 0.000 0.212 39 Q C 2.271 178.382 176.000 0.185 0.000 0.970 39 Q CA 0.203 56.184 55.803 0.296 0.000 0.941 39 Q CB -0.401 28.421 28.738 0.139 0.000 0.998 39 Q HN 0.530 nan 8.270 nan 0.000 0.518 40 R N 0.278 120.811 120.500 0.054 0.000 2.193 40 R HA -0.086 4.254 4.340 0.000 0.000 0.229 40 R C 0.650 176.753 176.300 -0.329 0.000 1.110 40 R CA 1.089 57.091 56.100 -0.163 0.000 0.988 40 R CB -0.042 30.087 30.300 -0.284 0.000 0.871 40 R HN 0.300 nan 8.270 nan 0.000 0.458 41 F N -1.096 118.765 119.950 -0.147 0.000 2.789 41 F HA 0.142 4.670 4.527 0.000 0.000 0.300 41 F C 0.315 175.590 175.800 -0.875 0.000 1.132 41 F CA 0.292 57.983 58.000 -0.516 0.000 1.404 41 F CB 0.463 39.006 39.000 -0.762 0.000 1.114 41 F HN -0.076 nan 8.300 nan 0.000 0.584 42 F N -0.685 119.181 119.950 -0.141 0.000 2.850 42 F HA 0.251 4.778 4.527 0.000 0.000 0.329 42 F C 1.311 176.956 175.800 -0.260 0.000 1.182 42 F CA -0.671 57.044 58.000 -0.475 0.000 1.270 42 F CB -0.601 37.861 39.000 -0.895 0.000 0.979 42 F HN -0.078 nan 8.300 nan 0.000 0.506 43 E N 0.388 120.578 120.200 -0.017 0.000 2.171 43 E HA -0.222 4.128 4.350 0.000 0.000 0.197 43 E C 2.190 178.847 176.600 0.094 0.000 0.997 43 E CA 1.722 58.144 56.400 0.036 0.000 0.810 43 E CB -0.047 29.652 29.700 -0.002 0.000 0.738 43 E HN 0.439 nan 8.360 nan 0.000 0.467 44 S N 0.021 115.789 115.700 0.114 0.000 2.515 44 S HA -0.056 4.414 4.470 0.000 0.000 0.231 44 S C 1.529 176.339 174.600 0.350 0.000 0.987 44 S CA 0.159 58.473 58.200 0.189 0.000 0.936 44 S CB -0.205 63.096 63.200 0.168 0.000 0.766 44 S HN 0.088 nan 8.310 nan 0.000 0.528 45 F N 2.827 122.835 119.950 0.097 0.000 2.451 45 F HA 0.325 4.852 4.527 0.000 0.000 0.299 45 F C 2.040 177.874 175.800 0.055 0.000 1.101 45 F CA -0.107 57.944 58.000 0.085 0.000 1.436 45 F CB -0.909 38.158 39.000 0.111 0.000 1.074 45 F HN 0.540 nan 8.300 nan 0.000 0.553 46 G N -0.294 108.644 108.800 0.230 0.000 2.659 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 46 G C -0.981 173.984 174.900 0.108 0.000 1.191 46 G CA -0.259 44.919 45.100 0.129 0.000 1.141 46 G HN 0.158 nan 8.290 nan 0.000 0.581 47 D N 1.388 121.837 120.400 0.081 0.000 2.313 47 D HA 0.605 5.245 4.640 0.000 0.000 0.239 47 D C 0.715 177.056 176.300 0.067 0.000 1.142 47 D CA -0.125 53.912 54.000 0.062 0.000 0.847 47 D CB 0.442 41.266 40.800 0.040 0.000 1.082 47 D HN 0.452 nan 8.370 nan 0.000 0.480 48 L N 3.306 124.569 121.223 0.066 0.000 3.193 48 L HA 0.155 4.495 4.340 0.000 0.000 0.305 48 L C 1.356 178.248 176.870 0.037 0.000 1.299 48 L CA -0.232 54.643 54.840 0.058 0.000 0.904 48 L CB 0.406 42.513 42.059 0.081 0.000 1.331 48 L HN 0.347 nan 8.230 nan 0.000 0.588 49 S N -1.997 113.721 115.700 0.030 0.000 2.439 49 S HA 0.047 4.517 4.470 0.000 0.000 0.224 49 S C 0.997 175.604 174.600 0.012 0.000 1.029 49 S CA 0.521 58.735 58.200 0.022 0.000 0.946 49 S CB -0.054 63.159 63.200 0.021 0.000 0.797 49 S HN 0.450 nan 8.310 nan 0.000 0.504 50 T N -1.518 113.040 114.554 0.007 0.000 2.887 50 T HA 0.599 4.949 4.350 0.000 0.000 0.288 50 T C -2.677 172.017 174.700 -0.009 0.000 1.021 50 T CA -1.971 60.128 62.100 -0.002 0.000 1.000 50 T CB 1.692 70.558 68.868 -0.002 0.000 1.034 50 T HN -0.225 nan 8.240 nan 0.000 0.467 51 P HA -0.041 nan 4.420 nan 0.000 0.218 51 P C 0.767 178.051 177.300 -0.026 0.000 1.148 51 P CA 0.900 63.981 63.100 -0.031 0.000 0.822 51 P CB 0.057 31.732 31.700 -0.040 0.000 0.784 52 D N -1.201 119.187 120.400 -0.019 0.000 2.178 52 D HA -0.085 4.555 4.640 0.000 0.000 0.202 52 D C 1.961 178.254 176.300 -0.012 0.000 0.974 52 D CA 1.281 55.271 54.000 -0.017 0.000 0.841 52 D CB -0.559 40.233 40.800 -0.013 0.000 0.953 52 D HN 0.041 nan 8.370 nan 0.000 0.478 53 A N -0.117 122.699 122.820 -0.006 0.000 1.898 53 A HA -0.040 4.280 4.320 0.000 0.000 0.214 53 A C 2.395 179.982 177.584 0.005 0.000 1.183 53 A CA 0.692 52.730 52.037 0.002 0.000 0.622 53 A CB -0.547 18.459 19.000 0.010 0.000 0.824 53 A HN 0.114 nan 8.150 nan 0.000 0.444 54 V N 0.359 120.275 119.914 0.003 0.000 2.261 54 V HA -0.280 3.840 4.120 0.000 0.000 0.246 54 V C 2.698 178.788 176.094 -0.006 0.000 1.047 54 V CA 2.109 64.413 62.300 0.007 0.000 1.015 54 V CB -0.636 31.182 31.823 -0.008 0.000 0.642 54 V HN 0.507 nan 8.190 nan 0.000 0.446 55 M N 0.317 119.905 119.600 -0.021 0.000 2.229 55 M HA -0.024 4.456 4.480 0.000 0.000 0.264 55 M C 2.213 178.496 176.300 -0.028 0.000 1.063 55 M CA 1.963 57.245 55.300 -0.029 0.000 1.114 55 M CB -1.660 30.919 32.600 -0.035 0.000 1.387 55 M HN 0.445 nan 8.290 nan 0.000 0.420 56 G N 0.255 109.042 108.800 -0.022 0.000 2.623 56 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 56 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 56 G C 0.770 175.657 174.900 -0.023 0.000 1.138 56 G CA -0.208 44.878 45.100 -0.022 0.000 0.794 56 G HN 0.430 nan 8.290 nan 0.000 0.535 57 N N 1.331 120.020 118.700 -0.017 0.000 2.440 57 N HA 0.071 4.811 4.740 0.000 0.000 0.265 57 N C -1.467 174.011 175.510 -0.054 0.000 1.239 57 N CA -1.164 51.873 53.050 -0.022 0.000 0.909 57 N CB 1.790 40.281 38.487 0.006 0.000 1.066 57 N HN -0.084 nan 8.380 nan 0.000 0.474 58 P HA -0.112 nan 4.420 nan 0.000 0.215 58 P C 0.735 177.947 177.300 -0.146 0.000 1.153 58 P CA 1.701 64.751 63.100 -0.084 0.000 0.853 58 P CB 0.351 32.012 31.700 -0.065 0.000 0.788 59 K N -0.733 119.527 120.400 -0.234 0.000 2.057 59 K HA -0.068 4.252 4.320 0.000 0.000 0.206 59 K C 1.982 178.220 176.600 -0.604 0.000 1.050 59 K CA 0.952 56.948 56.287 -0.486 0.000 0.935 59 K CB -1.351 30.712 32.500 -0.728 0.000 0.715 59 K HN -0.050 nan 8.250 nan 0.000 0.439 60 V N 1.720 121.405 119.914 -0.382 0.000 2.282 60 V HA -0.331 3.789 4.120 0.000 0.000 0.249 60 V C 2.048 178.116 176.094 -0.043 0.000 1.057 60 V CA 1.824 64.069 62.300 -0.091 0.000 1.032 60 V CB -0.394 31.448 31.823 0.032 0.000 0.645 60 V HN 0.313 nan 8.190 nan 0.000 0.447 61 K N 0.001 120.358 120.400 -0.071 0.000 2.032 61 K HA -0.176 4.145 4.320 0.000 0.000 0.209 61 K C 2.337 178.913 176.600 -0.039 0.000 1.048 61 K CA 1.576 57.832 56.287 -0.051 0.000 0.927 61 K CB -0.477 31.990 32.500 -0.055 0.000 0.712 61 K HN 0.487 nan 8.250 nan 0.000 0.441 62 A N 1.126 123.914 122.820 -0.054 0.000 1.858 62 A HA -0.242 4.078 4.320 0.000 0.000 0.216 62 A C 2.009 179.619 177.584 0.044 0.000 1.190 62 A CA 2.000 54.024 52.037 -0.022 0.000 0.617 62 A CB -0.892 18.078 19.000 -0.050 0.000 0.827 62 A HN 0.409 nan 8.150 nan 0.000 0.443 63 H N -0.136 118.906 119.070 -0.047 0.000 2.422 63 H HA -0.036 4.520 4.556 0.000 0.000 0.298 63 H C 2.084 177.474 175.328 0.104 0.000 1.098 63 H CA 1.642 57.741 56.048 0.086 0.000 1.315 63 H CB -0.643 29.266 29.762 0.245 0.000 1.382 63 H HN 0.336 nan 8.280 nan 0.000 0.523 64 G N 0.389 109.143 108.800 -0.078 0.000 2.418 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 64 G C 1.640 176.499 174.900 -0.067 0.000 1.158 64 G CA 0.669 45.696 45.100 -0.122 0.000 0.771 64 G HN 0.406 nan 8.290 nan 0.000 0.545 65 K N 0.453 120.839 120.400 -0.023 0.000 2.063 65 K HA -0.076 4.245 4.320 0.000 0.000 0.208 65 K C 2.527 179.150 176.600 0.040 0.000 1.048 65 K CA 1.206 57.502 56.287 0.014 0.000 0.928 65 K CB -0.139 32.372 32.500 0.019 0.000 0.713 65 K HN 0.223 nan 8.250 nan 0.000 0.442 66 K N 0.635 121.052 120.400 0.029 0.000 2.002 66 K HA -0.120 4.200 4.320 0.000 0.000 0.209 66 K C 2.175 178.813 176.600 0.064 0.000 1.048 66 K CA 1.437 57.764 56.287 0.066 0.000 0.930 66 K CB -0.244 32.324 32.500 0.112 0.000 0.714 66 K HN -0.062 nan 8.250 nan 0.000 0.438 67 V N 2.060 121.951 119.914 -0.038 0.000 2.231 67 V HA -0.269 3.851 4.120 0.000 0.000 0.248 67 V C 2.273 178.444 176.094 0.128 0.000 1.054 67 V CA 1.753 64.056 62.300 0.004 0.000 1.015 67 V CB -0.465 31.281 31.823 -0.127 0.000 0.638 67 V HN 0.319 nan 8.190 nan 0.000 0.444 68 L N 0.296 121.589 121.223 0.117 0.000 2.362 68 L HA -0.035 4.306 4.340 0.000 0.000 0.219 68 L C 2.407 179.464 176.870 0.310 0.000 1.134 68 L CA 1.070 56.049 54.840 0.231 0.000 0.807 68 L CB -0.750 41.426 42.059 0.195 0.000 0.927 68 L HN 0.510 nan 8.230 nan 0.000 0.447 69 G N -0.770 108.161 108.800 0.218 0.000 2.403 69 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 69 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 69 G C 1.741 176.769 174.900 0.212 0.000 1.154 69 G CA 0.638 45.861 45.100 0.205 0.000 0.784 69 G HN 0.445 nan 8.290 nan 0.000 0.538 70 A N 0.228 123.183 122.820 0.225 0.000 1.933 70 A HA 0.096 4.416 4.320 0.000 0.000 0.218 70 A C 2.133 179.902 177.584 0.309 0.000 1.175 70 A CA 1.270 53.457 52.037 0.250 0.000 0.628 70 A CB -0.505 18.688 19.000 0.322 0.000 0.814 70 A HN 0.322 nan 8.150 nan 0.000 0.444 71 F N 1.127 121.178 119.950 0.169 0.000 2.113 71 F HA -0.138 4.389 4.527 0.000 0.000 0.297 71 F C 2.637 178.392 175.800 -0.075 0.000 1.103 71 F CA 1.930 59.974 58.000 0.072 0.000 1.248 71 F CB -0.142 38.845 39.000 -0.021 0.000 0.999 71 F HN 0.197 nan 8.300 nan 0.000 0.475 72 S N -0.506 115.316 115.700 0.203 0.000 2.419 72 S HA -0.212 4.258 4.470 0.000 0.000 0.233 72 S C 1.509 176.111 174.600 0.004 0.000 1.016 72 S CA 1.389 59.629 58.200 0.067 0.000 0.974 72 S CB -0.418 63.008 63.200 0.377 0.000 0.786 72 S HN 0.445 nan 8.310 nan 0.000 0.492 73 D N 1.236 121.660 120.400 0.040 0.000 2.091 73 D HA 0.013 4.653 4.640 0.000 0.000 0.199 73 D C 2.205 178.493 176.300 -0.021 0.000 0.980 73 D CA 1.250 55.270 54.000 0.032 0.000 0.831 73 D CB -0.717 40.086 40.800 0.004 0.000 0.987 73 D HN 0.326 nan 8.370 nan 0.000 0.460 74 G N 0.527 109.262 108.800 -0.109 0.000 2.469 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 74 G C 1.689 176.502 174.900 -0.146 0.000 1.136 74 G CA 0.697 45.738 45.100 -0.099 0.000 0.759 74 G HN 0.335 nan 8.290 nan 0.000 0.562 75 L N 0.286 121.371 121.223 -0.229 0.000 2.156 75 L HA 0.077 4.417 4.340 0.000 0.000 0.208 75 L C 3.236 179.994 176.870 -0.187 0.000 1.095 75 L CA 0.751 55.450 54.840 -0.234 0.000 0.770 75 L CB -0.268 41.593 42.059 -0.330 0.000 0.914 75 L HN 0.313 nan 8.230 nan 0.000 0.439 76 A N -1.006 121.685 122.820 -0.215 0.000 2.119 76 A HA -0.106 4.215 4.320 0.000 0.000 0.216 76 A C 0.518 177.743 177.584 -0.598 0.000 1.152 76 A CA 0.827 52.644 52.037 -0.367 0.000 0.708 76 A CB -0.551 18.201 19.000 -0.414 0.000 0.805 76 A HN 0.540 nan 8.150 nan 0.000 0.460 77 H N -1.719 117.289 119.070 -0.104 0.000 2.624 77 H HA 0.330 4.886 4.556 0.000 0.000 0.233 77 H C 0.524 175.795 175.328 -0.096 0.000 1.376 77 H CA -0.545 55.444 56.048 -0.098 0.000 1.137 77 H CB 0.400 30.087 29.762 -0.126 0.000 1.867 77 H HN 0.175 nan 8.280 nan 0.000 0.547 78 L N 0.484 121.685 121.223 -0.035 0.000 2.261 78 L HA -0.116 4.224 4.340 0.000 0.000 0.216 78 L C 1.197 178.057 176.870 -0.017 0.000 1.114 78 L CA 1.682 56.496 54.840 -0.044 0.000 0.777 78 L CB 0.065 42.079 42.059 -0.074 0.000 0.910 78 L HN 0.525 nan 8.230 nan 0.000 0.440 79 D N -1.064 119.335 120.400 -0.001 0.000 2.325 79 D HA 0.034 4.674 4.640 0.000 0.000 0.225 79 D C 0.099 176.401 176.300 0.004 0.000 1.096 79 D CA 0.245 54.247 54.000 0.004 0.000 0.844 79 D CB 0.065 40.868 40.800 0.005 0.000 0.925 79 D HN 0.236 nan 8.370 nan 0.000 0.513 80 N N 0.591 119.294 118.700 0.006 0.000 3.029 80 N HA 0.045 4.785 4.740 0.000 0.000 0.198 80 N C 0.358 175.860 175.510 -0.013 0.000 1.444 80 N CA -0.082 52.964 53.050 -0.006 0.000 0.784 80 N CB -0.041 38.436 38.487 -0.016 0.000 1.539 80 N HN -0.140 nan 8.380 nan 0.000 0.582 81 L N 0.664 121.897 121.223 0.018 0.000 2.240 81 L HA 0.095 4.435 4.340 0.000 0.000 0.211 81 L C 1.956 178.909 176.870 0.139 0.000 1.106 81 L CA 0.800 55.697 54.840 0.094 0.000 0.793 81 L CB 0.011 42.151 42.059 0.136 0.000 0.927 81 L HN 0.344 nan 8.230 nan 0.000 0.446 82 K N 0.008 120.449 120.400 0.069 0.000 2.097 82 K HA -0.058 4.262 4.320 0.000 0.000 0.205 82 K C 2.044 178.686 176.600 0.070 0.000 1.050 82 K CA 1.230 57.575 56.287 0.096 0.000 0.938 82 K CB -0.341 32.198 32.500 0.064 0.000 0.718 82 K HN 0.339 nan 8.250 nan 0.000 0.442 83 G N 0.191 108.989 108.800 -0.002 0.000 2.598 83 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 83 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 83 G C 1.222 176.040 174.900 -0.137 0.000 1.131 83 G CA 0.741 45.812 45.100 -0.049 0.000 0.785 83 G HN 0.201 nan 8.290 nan 0.000 0.539 84 T N 0.195 114.613 114.554 -0.227 0.000 3.031 84 T HA 0.133 4.483 4.350 0.000 0.000 0.254 84 T C 1.112 175.500 174.700 -0.519 0.000 1.060 84 T CA 0.197 62.017 62.100 -0.467 0.000 1.135 84 T CB -0.054 68.380 68.868 -0.724 0.000 0.896 84 T HN 0.199 nan 8.240 nan 0.000 0.472 85 F N 1.047 120.971 119.950 -0.044 0.000 2.639 85 F HA 0.591 5.118 4.527 0.000 0.000 0.300 85 F C 1.842 177.654 175.800 0.020 0.000 1.109 85 F CA -1.058 56.925 58.000 -0.029 0.000 1.335 85 F CB -0.450 38.508 39.000 -0.071 0.000 1.014 85 F HN 0.102 nan 8.300 nan 0.000 0.537 86 A N -0.212 122.684 122.820 0.128 0.000 1.873 86 A HA -0.120 4.200 4.320 0.000 0.000 0.215 86 A C 2.332 179.981 177.584 0.107 0.000 1.186 86 A CA 2.254 54.362 52.037 0.119 0.000 0.616 86 A CB -0.964 18.075 19.000 0.066 0.000 0.823 86 A HN 0.276 nan 8.150 nan 0.000 0.442 87 T N 0.536 115.135 114.554 0.075 0.000 2.708 87 T HA -0.099 4.251 4.350 0.000 0.000 0.266 87 T C 1.819 176.592 174.700 0.121 0.000 1.037 87 T CA 1.531 63.674 62.100 0.073 0.000 1.146 87 T CB -0.408 68.487 68.868 0.046 0.000 0.865 87 T HN 0.343 nan 8.240 nan 0.000 0.435 88 L N 0.655 121.979 121.223 0.168 0.000 2.083 88 L HA -0.108 4.232 4.340 0.000 0.000 0.209 88 L C 2.846 179.884 176.870 0.279 0.000 1.083 88 L CA 0.992 55.982 54.840 0.250 0.000 0.752 88 L CB -0.529 41.704 42.059 0.291 0.000 0.899 88 L HN 0.286 nan 8.230 nan 0.000 0.433 89 S N -0.122 115.719 115.700 0.234 0.000 2.345 89 S HA -0.204 4.266 4.470 0.000 0.000 0.220 89 S C 1.822 176.549 174.600 0.211 0.000 1.031 89 S CA 1.450 59.819 58.200 0.282 0.000 0.996 89 S CB -0.066 63.308 63.200 0.290 0.000 0.882 89 S HN 0.417 nan 8.310 nan 0.000 0.445 90 E N 0.349 120.631 120.200 0.137 0.000 2.097 90 E HA -0.187 4.163 4.350 0.000 0.000 0.196 90 E C 2.042 178.655 176.600 0.021 0.000 1.000 90 E CA 1.428 57.867 56.400 0.064 0.000 0.804 90 E CB -0.285 29.454 29.700 0.065 0.000 0.740 90 E HN 0.414 nan 8.360 nan 0.000 0.454 91 L N 0.301 121.565 121.223 0.069 0.000 2.017 91 L HA -0.174 4.167 4.340 0.000 0.000 0.208 91 L C 1.916 178.758 176.870 -0.046 0.000 1.073 91 L CA 2.035 56.882 54.840 0.012 0.000 0.745 91 L CB -0.457 41.626 42.059 0.039 0.000 0.894 91 L HN 0.083 nan 8.230 nan 0.000 0.432 92 H N -1.932 117.152 119.070 0.024 0.000 2.423 92 H HA -0.151 4.406 4.556 0.000 0.000 0.297 92 H C 2.342 177.637 175.328 -0.056 0.000 1.075 92 H CA 1.743 57.846 56.048 0.090 0.000 1.342 92 H CB -0.403 29.580 29.762 0.369 0.000 1.395 92 H HN 0.587 nan 8.280 nan 0.000 0.530 93 C N 0.202 119.324 119.300 -0.297 0.000 2.675 93 C HA -0.082 4.378 4.460 0.000 0.000 0.285 93 C C 2.342 177.128 174.990 -0.341 0.000 1.282 93 C CA 0.923 59.446 59.018 -0.825 0.000 1.708 93 C CB -0.487 26.469 27.740 -1.307 0.000 2.134 93 C HN 0.557 nan 8.230 nan 0.000 0.494 94 D N 0.347 120.598 120.400 -0.248 0.000 2.097 94 D HA -0.105 4.535 4.640 0.000 0.000 0.197 94 D C 2.149 178.315 176.300 -0.224 0.000 0.984 94 D CA 1.100 55.019 54.000 -0.134 0.000 0.826 94 D CB -0.432 40.339 40.800 -0.049 0.000 0.973 94 D HN 0.460 nan 8.370 nan 0.000 0.460 95 K N 0.812 121.058 120.400 -0.257 0.000 2.067 95 K HA 0.064 4.384 4.320 0.000 0.000 0.203 95 K C 2.332 178.625 176.600 -0.512 0.000 1.048 95 K CA 0.325 56.433 56.287 -0.298 0.000 0.954 95 K CB -0.104 32.293 32.500 -0.171 0.000 0.737 95 K HN 0.151 nan 8.250 nan 0.000 0.444 96 L N -0.430 120.526 121.223 -0.445 0.000 2.307 96 L HA 0.022 4.362 4.340 0.000 0.000 0.211 96 L C -0.068 176.654 176.870 -0.247 0.000 1.099 96 L CA 0.273 54.899 54.840 -0.356 0.000 0.816 96 L CB -0.286 41.589 42.059 -0.307 0.000 0.952 96 L HN 0.282 nan 8.230 nan 0.000 0.455 97 H N -1.250 117.842 119.070 0.036 0.000 2.880 97 H HA -0.089 4.467 4.556 0.000 0.000 0.304 97 H C -0.479 174.965 175.328 0.193 0.000 1.259 97 H CA 0.042 56.148 56.048 0.096 0.000 1.153 97 H CB -2.291 27.526 29.762 0.091 0.000 1.395 97 H HN 0.038 nan 8.280 nan 0.000 0.420 98 V N 1.284 121.345 119.914 0.245 0.000 2.406 98 V HA 0.080 4.200 4.120 0.000 0.000 0.272 98 V C 1.040 177.195 176.094 0.101 0.000 1.043 98 V CA -0.542 61.827 62.300 0.116 0.000 0.915 98 V CB 1.842 33.702 31.823 0.062 0.000 0.988 98 V HN 0.278 nan 8.190 nan 0.000 0.466 99 D N 7.116 127.525 120.400 0.015 0.000 2.417 99 D HA 0.130 4.770 4.640 0.000 0.000 0.250 99 D C -1.642 174.363 176.300 -0.492 0.000 1.166 99 D CA -1.822 52.101 54.000 -0.128 0.000 0.881 99 D CB 1.901 42.675 40.800 -0.043 0.000 1.164 99 D HN 0.240 nan 8.370 nan 0.000 0.467 100 P HA -0.076 nan 4.420 nan 0.000 0.231 100 P C 0.718 177.551 177.300 -0.779 0.000 1.158 100 P CA 0.586 62.896 63.100 -1.317 0.000 0.763 100 P CB 0.324 31.418 31.700 -1.009 0.000 0.805 101 E N -0.751 119.198 120.200 -0.418 0.000 2.347 101 E HA -0.045 4.305 4.350 0.000 0.000 0.196 101 E C 1.228 177.742 176.600 -0.144 0.000 1.008 101 E CA 0.577 56.852 56.400 -0.207 0.000 0.852 101 E CB -0.452 29.175 29.700 -0.121 0.000 0.783 101 E HN 0.405 nan 8.360 nan 0.000 0.505 102 N N 0.073 118.659 118.700 -0.190 0.000 2.463 102 N HA -0.038 4.702 4.740 0.000 0.000 0.181 102 N C 1.376 176.928 175.510 0.070 0.000 1.078 102 N CA 0.259 53.287 53.050 -0.037 0.000 0.902 102 N CB -0.064 38.434 38.487 0.018 0.000 0.970 102 N HN 0.102 nan 8.380 nan 0.000 0.451 103 F N 2.383 122.290 119.950 -0.072 0.000 2.134 103 F HA -0.080 4.447 4.527 0.000 0.000 0.299 103 F C 2.397 178.159 175.800 -0.064 0.000 1.097 103 F CA 0.755 58.702 58.000 -0.087 0.000 1.264 103 F CB -0.726 38.193 39.000 -0.135 0.000 1.001 103 F HN 0.154 nan 8.300 nan 0.000 0.479 104 R N 0.561 121.137 120.500 0.127 0.000 2.152 104 R HA -0.121 4.219 4.340 0.000 0.000 0.232 104 R C 1.897 178.206 176.300 0.016 0.000 1.117 104 R CA 1.342 57.478 56.100 0.060 0.000 0.981 104 R CB -1.060 29.256 30.300 0.026 0.000 0.870 104 R HN 0.278 nan 8.270 nan 0.000 0.451 105 L N 0.419 121.617 121.223 -0.043 0.000 2.046 105 L HA -0.123 4.217 4.340 0.000 0.000 0.208 105 L C 2.387 179.248 176.870 -0.016 0.000 1.077 105 L CA 0.631 55.364 54.840 -0.179 0.000 0.747 105 L CB -0.547 41.285 42.059 -0.379 0.000 0.896 105 L HN 0.219 nan 8.230 nan 0.000 0.432 106 L N 0.586 121.837 121.223 0.047 0.000 2.056 106 L HA -0.023 4.317 4.340 0.000 0.000 0.207 106 L C 2.370 179.275 176.870 0.059 0.000 1.078 106 L CA 2.086 56.968 54.840 0.069 0.000 0.749 106 L CB -1.322 40.783 42.059 0.077 0.000 0.901 106 L HN 0.114 nan 8.230 nan 0.000 0.433 107 G N -0.595 108.248 108.800 0.071 0.000 2.418 107 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 107 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 107 G C 1.689 176.637 174.900 0.081 0.000 1.158 107 G CA 0.742 45.895 45.100 0.087 0.000 0.771 107 G HN 0.405 nan 8.290 nan 0.000 0.545 108 K N -0.058 120.392 120.400 0.085 0.000 2.063 108 K HA -0.052 4.268 4.320 0.000 0.000 0.208 108 K C 2.540 179.195 176.600 0.092 0.000 1.048 108 K CA 1.252 57.600 56.287 0.101 0.000 0.928 108 K CB -0.325 32.248 32.500 0.123 0.000 0.713 108 K HN 0.257 nan 8.250 nan 0.000 0.442 109 V N 1.497 121.469 119.914 0.098 0.000 2.667 109 V HA -0.188 3.932 4.120 0.000 0.000 0.252 109 V C 2.114 178.200 176.094 -0.014 0.000 1.065 109 V CA 1.018 63.350 62.300 0.053 0.000 1.083 109 V CB -0.319 31.548 31.823 0.074 0.000 0.692 109 V HN 0.224 nan 8.190 nan 0.000 0.468 110 L N -0.075 121.134 121.223 -0.023 0.000 2.072 110 L HA -0.051 4.289 4.340 0.000 0.000 0.205 110 L C 2.356 179.170 176.870 -0.093 0.000 1.079 110 L CA 1.769 56.561 54.840 -0.079 0.000 0.752 110 L CB -0.409 41.571 42.059 -0.131 0.000 0.906 110 L HN 0.109 nan 8.230 nan 0.000 0.436 111 V N -1.180 118.713 119.914 -0.036 0.000 2.343 111 V HA -0.341 3.779 4.120 0.000 0.000 0.247 111 V C 2.607 178.593 176.094 -0.180 0.000 1.051 111 V CA 1.861 64.131 62.300 -0.051 0.000 1.036 111 V CB -0.720 31.179 31.823 0.126 0.000 0.654 111 V HN 0.626 nan 8.190 nan 0.000 0.451 112 C N -0.851 118.395 119.300 -0.089 0.000 2.440 112 C HA -0.084 4.376 4.460 0.000 0.000 0.278 112 C C 2.738 177.648 174.990 -0.132 0.000 1.295 112 C CA 0.706 59.665 59.018 -0.098 0.000 1.738 112 C CB -0.769 26.937 27.740 -0.056 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 0.804 120.642 119.914 -0.127 0.000 2.358 113 V HA -0.184 3.937 4.120 0.000 0.000 0.246 113 V C 2.325 178.332 176.094 -0.145 0.000 1.047 113 V CA 1.725 63.965 62.300 -0.099 0.000 1.035 113 V CB -0.541 31.223 31.823 -0.099 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.008 121.079 121.223 -0.253 0.000 2.083 114 L HA -0.147 4.193 4.340 0.000 0.000 0.209 114 L C 2.682 179.305 176.870 -0.412 0.000 1.083 114 L CA 1.529 56.206 54.840 -0.271 0.000 0.752 114 L CB -0.720 41.104 42.059 -0.392 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -1.173 121.224 122.820 -0.704 0.000 1.898 115 A HA -0.259 4.061 4.320 0.000 0.000 0.216 115 A C 2.251 179.773 177.584 -0.104 0.000 1.181 115 A CA 1.514 53.258 52.037 -0.489 0.000 0.620 115 A CB -0.884 17.921 19.000 -0.325 0.000 0.819 115 A HN 0.517 nan 8.150 nan 0.000 0.442 116 H N -1.811 117.145 119.070 -0.190 0.000 2.321 116 H HA -0.227 4.330 4.556 0.000 0.000 0.300 116 H C 2.192 177.437 175.328 -0.138 0.000 1.087 116 H CA 2.088 58.060 56.048 -0.127 0.000 1.319 116 H CB -0.106 29.586 29.762 -0.116 0.000 1.379 116 H HN 0.713 nan 8.280 nan 0.000 0.501 117 H N -0.282 118.572 119.070 -0.360 0.000 2.363 117 H HA -0.093 4.463 4.556 0.000 0.000 0.301 117 H C 1.683 176.669 175.328 -0.570 0.000 1.074 117 H CA 2.010 57.712 56.048 -0.575 0.000 1.354 117 H CB -0.379 28.947 29.762 -0.727 0.000 1.397 117 H HN 0.228 nan 8.280 nan 0.000 0.516 118 F N 0.167 119.947 119.950 -0.284 0.000 2.512 118 F HA 0.183 4.710 4.527 0.000 0.000 0.296 118 F C 2.258 177.994 175.800 -0.106 0.000 1.110 118 F CA 0.816 58.681 58.000 -0.226 0.000 1.446 118 F CB -0.563 38.425 39.000 -0.021 0.000 1.092 118 F HN 0.483 nan 8.300 nan 0.000 0.554 119 G N 1.800 110.633 108.800 0.055 0.000 2.660 119 G HA2 -0.482 3.478 3.960 0.000 0.000 0.321 119 G HA3 -0.482 3.478 3.960 0.000 0.000 0.321 119 G C 1.590 176.575 174.900 0.142 0.000 1.246 119 G CA 1.024 46.164 45.100 0.066 0.000 1.000 119 G HN 0.382 nan 8.290 nan 0.000 0.550 120 K N 1.029 121.483 120.400 0.091 0.000 2.074 120 K HA -0.144 4.176 4.320 0.000 0.000 0.209 120 K C 2.071 178.735 176.600 0.106 0.000 1.048 120 K CA 2.294 58.633 56.287 0.086 0.000 0.926 120 K CB -0.499 32.029 32.500 0.048 0.000 0.713 120 K HN 0.713 nan 8.250 nan 0.000 0.444 121 E N 0.070 120.346 120.200 0.126 0.000 2.209 121 E HA -0.135 4.215 4.350 0.000 0.000 0.196 121 E C 0.298 176.972 176.600 0.124 0.000 0.993 121 E CA 0.514 56.979 56.400 0.109 0.000 0.819 121 E CB -0.194 29.580 29.700 0.124 0.000 0.745 121 E HN 0.262 nan 8.360 nan 0.000 0.477 122 F N 2.863 122.848 119.950 0.058 0.000 2.659 122 F HA 0.017 4.544 4.527 0.000 0.000 0.360 122 F C 0.554 176.384 175.800 0.050 0.000 1.218 122 F CA -0.320 57.711 58.000 0.053 0.000 1.317 122 F CB -0.536 38.529 39.000 0.109 0.000 1.697 122 F HN -0.211 nan 8.300 nan 0.000 0.637 123 T N 1.216 115.709 114.554 -0.102 0.000 2.748 123 T HA 0.128 4.478 4.350 0.000 0.000 0.304 123 T C -1.541 173.055 174.700 -0.173 0.000 1.041 123 T CA -1.286 60.761 62.100 -0.088 0.000 1.033 123 T CB 0.814 69.642 68.868 -0.066 0.000 0.995 123 T HN 0.132 nan 8.240 nan 0.000 0.536 124 P HA -0.024 nan 4.420 nan 0.000 0.215 124 P C -1.446 175.791 177.300 -0.104 0.000 1.157 124 P CA 1.291 64.348 63.100 -0.071 0.000 0.874 124 P CB -1.120 30.565 31.700 -0.025 0.000 0.790 125 P HA -0.100 nan 4.420 nan 0.000 0.217 125 P C 1.532 178.755 177.300 -0.127 0.000 1.150 125 P CA 1.086 64.132 63.100 -0.090 0.000 0.832 125 P CB -0.420 31.236 31.700 -0.072 0.000 0.787 126 V N -0.134 119.666 119.914 -0.191 0.000 2.626 126 V HA -0.232 3.888 4.120 0.000 0.000 0.252 126 V C 2.640 178.527 176.094 -0.344 0.000 1.067 126 V CA 1.754 63.913 62.300 -0.235 0.000 1.081 126 V CB -1.163 30.488 31.823 -0.288 0.000 0.686 126 V HN 0.212 nan 8.190 nan 0.000 0.468 127 Q N 0.219 119.719 119.800 -0.500 0.000 2.123 127 Q HA -0.141 4.200 4.340 0.000 0.000 0.199 127 Q C 2.242 178.236 176.000 -0.009 0.000 0.966 127 Q CA 1.650 57.238 55.803 -0.357 0.000 0.845 127 Q CB -0.231 28.413 28.738 -0.158 0.000 0.907 127 Q HN 0.590 nan 8.270 nan 0.000 0.439 128 A N 0.991 123.786 122.820 -0.041 0.000 1.902 128 A HA -0.110 4.210 4.320 0.000 0.000 0.217 128 A C 2.301 179.882 177.584 -0.006 0.000 1.181 128 A CA 1.637 53.672 52.037 -0.004 0.000 0.623 128 A CB -0.985 17.999 19.000 -0.027 0.000 0.818 128 A HN 0.571 nan 8.150 nan 0.000 0.443 129 A N -1.233 121.559 122.820 -0.047 0.000 1.865 129 A HA -0.132 4.189 4.320 0.000 0.000 0.217 129 A C 2.086 179.611 177.584 -0.099 0.000 1.191 129 A CA 1.676 53.646 52.037 -0.112 0.000 0.623 129 A CB -0.949 17.939 19.000 -0.185 0.000 0.826 129 A HN 0.562 nan 8.150 nan 0.000 0.444 130 Y N 0.260 120.580 120.300 0.033 0.000 2.256 130 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 130 Y C 2.822 178.802 175.900 0.133 0.000 1.155 130 Y CA 1.748 59.926 58.100 0.132 0.000 1.203 130 Y CB -0.108 38.505 38.460 0.254 0.000 0.980 130 Y HN 0.339 nan 8.280 nan 0.000 0.530 131 Q N 0.258 120.195 119.800 0.228 0.000 2.167 131 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 131 Q C 2.020 178.081 176.000 0.101 0.000 0.970 131 Q CA 1.270 57.172 55.803 0.164 0.000 0.855 131 Q CB -0.197 28.612 28.738 0.117 0.000 0.911 131 Q HN 0.513 nan 8.270 nan 0.000 0.438 132 K N -0.138 120.293 120.400 0.052 0.000 2.057 132 K HA -0.076 4.244 4.320 0.000 0.000 0.206 132 K C 2.225 178.827 176.600 0.004 0.000 1.050 132 K CA 1.048 57.341 56.287 0.010 0.000 0.935 132 K CB -0.026 32.455 32.500 -0.032 0.000 0.715 132 K HN -0.037 nan 8.250 nan 0.000 0.439 133 V N 1.462 121.379 119.914 0.004 0.000 2.220 133 V HA -0.268 3.852 4.120 0.000 0.000 0.246 133 V C 2.377 178.486 176.094 0.025 0.000 1.049 133 V CA 2.168 64.460 62.300 -0.014 0.000 1.003 133 V CB -0.781 31.047 31.823 0.008 0.000 0.634 133 V HN 0.294 nan 8.190 nan 0.000 0.444 134 V N -0.524 119.499 119.914 0.182 0.000 2.688 134 V HA -0.140 3.980 4.120 0.000 0.000 0.256 134 V C 2.305 178.432 176.094 0.055 0.000 1.084 134 V CA 2.015 64.425 62.300 0.183 0.000 1.103 134 V CB -1.257 30.725 31.823 0.266 0.000 0.688 134 V HN 0.421 nan 8.190 nan 0.000 0.480 135 A N 0.803 123.648 122.820 0.041 0.000 2.016 135 A HA 0.281 4.601 4.320 0.000 0.000 0.217 135 A C 2.280 179.849 177.584 -0.025 0.000 1.162 135 A CA 1.275 53.321 52.037 0.015 0.000 0.662 135 A CB -1.012 18.003 19.000 0.024 0.000 0.812 135 A HN 0.664 nan 8.150 nan 0.000 0.450 136 G N -0.517 108.255 108.800 -0.047 0.000 2.395 136 G HA2 -0.009 3.951 3.960 0.000 0.000 0.214 136 G HA3 -0.009 3.951 3.960 0.000 0.000 0.214 136 G C 1.463 176.285 174.900 -0.130 0.000 1.177 136 G CA 1.063 46.120 45.100 -0.071 0.000 0.794 136 G HN 0.238 nan 8.290 nan 0.000 0.532 137 V N 1.726 121.508 119.914 -0.221 0.000 2.295 137 V HA -0.151 3.969 4.120 0.000 0.000 0.246 137 V C 3.318 179.134 176.094 -0.463 0.000 1.049 137 V CA 2.095 64.110 62.300 -0.475 0.000 1.024 137 V CB -0.796 30.650 31.823 -0.629 0.000 0.648 137 V HN 0.447 nan 8.190 nan 0.000 0.447 138 A N -0.414 122.258 122.820 -0.247 0.000 2.015 138 A HA -0.189 4.131 4.320 0.000 0.000 0.219 138 A C 2.120 179.690 177.584 -0.023 0.000 1.163 138 A CA 1.683 53.643 52.037 -0.129 0.000 0.646 138 A CB -0.559 18.459 19.000 0.029 0.000 0.806 138 A HN 0.569 nan 8.150 nan 0.000 0.448 139 N N 0.023 118.690 118.700 -0.055 0.000 2.250 139 N HA -0.019 4.721 4.740 0.000 0.000 0.181 139 N C 1.887 177.384 175.510 -0.022 0.000 1.017 139 N CA 1.198 54.233 53.050 -0.025 0.000 0.866 139 N CB -0.140 38.319 38.487 -0.045 0.000 0.985 139 N HN 0.426 nan 8.380 nan 0.000 0.429 140 A N 0.704 123.489 122.820 -0.057 0.000 1.897 140 A HA -0.035 4.285 4.320 0.000 0.000 0.215 140 A C 2.086 179.725 177.584 0.092 0.000 1.181 140 A CA 0.645 52.694 52.037 0.019 0.000 0.620 140 A CB -0.530 18.524 19.000 0.089 0.000 0.821 140 A HN 0.221 nan 8.150 nan 0.000 0.443 141 L N -0.767 120.408 121.223 -0.079 0.000 2.362 141 L HA 0.111 4.451 4.340 0.000 0.000 0.219 141 L C 2.039 179.043 176.870 0.224 0.000 1.134 141 L CA 1.480 56.257 54.840 -0.104 0.000 0.807 141 L CB -0.225 41.438 42.059 -0.659 0.000 0.927 141 L HN 0.315 nan 8.230 nan 0.000 0.447 142 A N -2.986 119.990 122.820 0.261 0.000 2.507 142 A HA 0.062 4.382 4.320 0.000 0.000 0.270 142 A C 1.752 179.512 177.584 0.293 0.000 1.318 142 A CA -0.158 52.016 52.037 0.228 0.000 0.924 142 A CB -0.888 18.148 19.000 0.060 0.000 1.061 142 A HN 0.563 nan 8.150 nan 0.000 0.516 143 H N -0.804 118.399 119.070 0.222 0.000 2.520 143 H HA 0.138 4.694 4.556 0.000 0.000 0.279 143 H C 0.750 176.218 175.328 0.233 0.000 0.990 143 H CA 0.687 56.846 56.048 0.186 0.000 1.288 143 H CB 0.445 30.284 29.762 0.128 0.000 1.446 143 H HN 0.272 nan 8.280 nan 0.000 0.538 144 K N 0.499 121.069 120.400 0.283 0.000 2.469 144 K HA 0.080 4.400 4.320 0.000 0.000 0.201 144 K C -1.049 175.740 176.600 0.314 0.000 1.028 144 K CA -0.170 56.235 56.287 0.197 0.000 1.170 144 K CB -0.332 32.264 32.500 0.160 0.000 0.874 144 K HN 0.176 nan 8.250 nan 0.000 0.507 145 Y N 1.011 121.409 120.300 0.163 0.000 2.359 145 Y HA 0.200 4.750 4.550 0.000 0.000 0.330 145 Y C 0.759 176.728 175.900 0.114 0.000 1.143 145 Y CA -0.125 58.028 58.100 0.088 0.000 1.318 145 Y CB 0.469 38.966 38.460 0.060 0.000 1.234 145 Y HN 0.301 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.129 119.070 0.099 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496