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 3qje_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KALGKKVLGA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.318 62.300 0.029 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 H N 0.079 119.133 119.070 -0.027 0.000 3.108 2 H HA 0.786 5.343 4.556 0.001 0.000 0.329 2 H C -1.729 173.579 175.328 -0.034 0.000 0.978 2 H CA -0.597 55.432 56.048 -0.031 0.000 1.413 2 H CB 1.174 30.921 29.762 -0.025 0.000 1.670 2 H HN 0.740 nan 8.280 nan 0.000 0.512 3 L N 4.492 125.538 121.223 -0.295 0.000 2.326 3 L HA 0.306 4.647 4.340 0.001 0.000 0.278 3 L C 0.821 177.490 176.870 -0.336 0.000 1.092 3 L CA -0.514 54.125 54.840 -0.336 0.000 0.810 3 L CB 1.370 43.322 42.059 -0.177 0.000 1.153 3 L HN 0.905 nan 8.230 nan 0.000 0.439 4 T N -0.014 114.343 114.554 -0.327 0.000 2.855 4 T HA 0.110 4.461 4.350 0.001 0.000 0.314 4 T C -1.838 172.828 174.700 -0.057 0.000 1.077 4 T CA -1.289 60.744 62.100 -0.111 0.000 1.095 4 T CB 0.686 69.504 68.868 -0.083 0.000 0.987 4 T HN 0.374 nan 8.240 nan 0.000 0.546 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 1.834 179.114 177.300 -0.034 0.000 1.153 5 P CA 1.302 64.391 63.100 -0.018 0.000 0.858 5 P CB -0.032 31.666 31.700 -0.003 0.000 0.789 6 E N 0.629 120.810 120.200 -0.032 0.000 2.118 6 E HA -0.240 4.110 4.350 0.001 0.000 0.195 6 E C 1.699 178.268 176.600 -0.051 0.000 0.992 6 E CA 1.443 57.822 56.400 -0.035 0.000 0.804 6 E CB -0.996 28.687 29.700 -0.029 0.000 0.741 6 E HN 0.358 nan 8.360 nan 0.000 0.458 7 E N 1.125 121.280 120.200 -0.074 0.000 2.072 7 E HA -0.100 4.251 4.350 0.001 0.000 0.191 7 E C 2.160 178.693 176.600 -0.113 0.000 0.985 7 E CA 1.034 57.376 56.400 -0.097 0.000 0.801 7 E CB 0.054 29.678 29.700 -0.127 0.000 0.750 7 E HN 0.286 nan 8.360 nan 0.000 0.452 8 K N 0.367 120.702 120.400 -0.107 0.000 2.063 8 K HA -0.096 4.224 4.320 0.001 0.000 0.208 8 K C 2.333 178.881 176.600 -0.088 0.000 1.048 8 K CA 1.334 57.553 56.287 -0.114 0.000 0.928 8 K CB -0.108 32.338 32.500 -0.091 0.000 0.713 8 K HN -0.070 nan 8.250 nan 0.000 0.442 9 S N 0.895 116.561 115.700 -0.058 0.000 2.382 9 S HA -0.127 4.344 4.470 0.001 0.000 0.228 9 S C 2.128 176.718 174.600 -0.017 0.000 1.027 9 S CA 1.182 59.363 58.200 -0.032 0.000 0.991 9 S CB -0.186 63.001 63.200 -0.022 0.000 0.823 9 S HN 0.444 nan 8.310 nan 0.000 0.469 10 A N 1.040 123.845 122.820 -0.026 0.000 1.898 10 A HA -0.000 4.320 4.320 0.001 0.000 0.216 10 A C 2.315 179.929 177.584 0.049 0.000 1.181 10 A CA 1.231 53.272 52.037 0.006 0.000 0.620 10 A CB -0.817 18.180 19.000 -0.005 0.000 0.819 10 A HN 0.331 nan 8.150 nan 0.000 0.442 11 V N -0.136 119.742 119.914 -0.060 0.000 2.287 11 V HA -0.248 3.872 4.120 0.001 0.000 0.248 11 V C 2.773 178.919 176.094 0.086 0.000 1.053 11 V CA 2.565 64.759 62.300 -0.176 0.000 1.027 11 V CB -1.287 30.252 31.823 -0.474 0.000 0.646 11 V HN 0.607 nan 8.190 nan 0.000 0.447 12 T N 0.347 114.920 114.554 0.031 0.000 2.708 12 T HA -0.179 4.172 4.350 0.001 0.000 0.266 12 T C 2.080 176.873 174.700 0.155 0.000 1.037 12 T CA 1.707 63.862 62.100 0.093 0.000 1.146 12 T CB -0.519 68.363 68.868 0.023 0.000 0.865 12 T HN 0.574 nan 8.240 nan 0.000 0.435 13 A N 1.194 124.074 122.820 0.100 0.000 1.865 13 A HA -0.075 4.246 4.320 0.001 0.000 0.217 13 A C 2.282 179.919 177.584 0.087 0.000 1.191 13 A CA 1.560 53.644 52.037 0.079 0.000 0.623 13 A CB -1.001 18.023 19.000 0.040 0.000 0.826 13 A HN 0.402 nan 8.150 nan 0.000 0.444 14 L N -1.455 119.833 121.223 0.108 0.000 2.046 14 L HA -0.142 4.198 4.340 0.001 0.000 0.208 14 L C 2.327 179.270 176.870 0.122 0.000 1.077 14 L CA 1.721 56.550 54.840 -0.018 0.000 0.747 14 L CB -0.395 41.681 42.059 0.028 0.000 0.896 14 L HN 0.703 nan 8.230 nan 0.000 0.432 15 W N -0.050 121.349 121.300 0.165 0.000 2.425 15 W HA -0.066 4.595 4.660 0.001 0.000 0.277 15 W C 1.871 178.492 176.519 0.170 0.000 1.231 15 W CA 1.020 58.500 57.345 0.224 0.000 1.248 15 W CB -0.213 29.398 29.460 0.252 0.000 1.117 15 W HN 0.370 nan 8.180 nan 0.000 0.568 16 G N 0.545 109.483 108.800 0.230 0.000 2.559 16 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 16 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 16 G C 1.422 176.369 174.900 0.078 0.000 1.126 16 G CA 0.432 45.612 45.100 0.134 0.000 0.778 16 G HN 0.236 nan 8.290 nan 0.000 0.543 17 K N -0.226 120.236 120.400 0.102 0.000 2.374 17 K HA 0.220 4.541 4.320 0.001 0.000 0.196 17 K C -0.061 176.652 176.600 0.189 0.000 1.023 17 K CA -0.225 56.174 56.287 0.187 0.000 1.103 17 K CB 1.141 33.835 32.500 0.323 0.000 0.848 17 K HN 0.111 nan 8.250 nan 0.000 0.528 18 V N 2.882 122.770 119.914 -0.042 0.000 2.432 18 V HA 0.039 4.160 4.120 0.001 0.000 0.275 18 V C 0.158 176.067 176.094 -0.308 0.000 1.043 18 V CA -0.906 61.215 62.300 -0.298 0.000 0.925 18 V CB 1.120 32.397 31.823 -0.910 0.000 0.985 18 V HN 0.233 nan 8.190 nan 0.000 0.466 19 N N 4.947 123.481 118.700 -0.276 0.000 2.508 19 N HA 0.060 4.801 4.740 0.001 0.000 0.253 19 N C 0.920 176.295 175.510 -0.225 0.000 1.145 19 N CA 0.120 53.049 53.050 -0.202 0.000 0.973 19 N CB 1.302 39.695 38.487 -0.156 0.000 1.305 19 N HN 0.422 nan 8.380 nan 0.000 0.506 20 V N 3.077 122.889 119.914 -0.170 0.000 2.324 20 V HA -0.269 3.852 4.120 0.001 0.000 0.250 20 V C 1.538 177.610 176.094 -0.038 0.000 1.060 20 V CA 1.832 64.084 62.300 -0.081 0.000 1.042 20 V CB -0.394 31.485 31.823 0.094 0.000 0.650 20 V HN 0.532 nan 8.190 nan 0.000 0.450 21 D N -0.216 120.165 120.400 -0.031 0.000 2.097 21 D HA -0.153 4.488 4.640 0.001 0.000 0.195 21 D C 2.303 178.568 176.300 -0.058 0.000 0.989 21 D CA 1.411 55.397 54.000 -0.024 0.000 0.827 21 D CB -0.213 40.576 40.800 -0.018 0.000 0.966 21 D HN 0.559 nan 8.370 nan 0.000 0.456 22 E N -0.094 120.049 120.200 -0.097 0.000 2.106 22 E HA -0.090 4.261 4.350 0.001 0.000 0.192 22 E C 2.181 178.686 176.600 -0.157 0.000 0.984 22 E CA 0.510 56.838 56.400 -0.120 0.000 0.806 22 E CB 0.168 29.787 29.700 -0.136 0.000 0.750 22 E HN 0.100 nan 8.360 nan 0.000 0.458 23 V N 0.697 120.484 119.914 -0.212 0.000 2.453 23 V HA -0.125 3.995 4.120 0.001 0.000 0.247 23 V C 2.294 178.312 176.094 -0.126 0.000 1.048 23 V CA 1.785 63.946 62.300 -0.232 0.000 1.049 23 V CB -0.690 30.932 31.823 -0.335 0.000 0.672 23 V HN 0.377 nan 8.190 nan 0.000 0.457 24 G N 0.374 109.131 108.800 -0.071 0.000 2.446 24 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 24 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 24 G C 1.631 176.509 174.900 -0.036 0.000 1.168 24 G CA 0.961 46.047 45.100 -0.023 0.000 0.771 24 G HN 0.571 nan 8.290 nan 0.000 0.551 25 G N 0.377 109.150 108.800 -0.045 0.000 2.422 25 G HA2 -0.100 3.860 3.960 0.001 0.000 0.218 25 G HA3 -0.100 3.860 3.960 0.001 0.000 0.218 25 G C 1.609 176.474 174.900 -0.059 0.000 1.140 25 G CA 1.294 46.366 45.100 -0.047 0.000 0.775 25 G HN 0.507 nan 8.290 nan 0.000 0.545 26 E N 0.951 121.106 120.200 -0.074 0.000 2.072 26 E HA 0.094 4.445 4.350 0.001 0.000 0.191 26 E C 2.643 179.197 176.600 -0.076 0.000 0.985 26 E CA 1.402 57.755 56.400 -0.078 0.000 0.801 26 E CB -0.467 29.175 29.700 -0.097 0.000 0.750 26 E HN 0.255 nan 8.360 nan 0.000 0.452 27 A N 0.234 123.007 122.820 -0.078 0.000 1.897 27 A HA -0.062 4.259 4.320 0.001 0.000 0.215 27 A C 2.154 179.707 177.584 -0.051 0.000 1.181 27 A CA 1.341 53.337 52.037 -0.069 0.000 0.620 27 A CB -0.679 18.273 19.000 -0.080 0.000 0.821 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 L N -0.058 121.134 121.223 -0.051 0.000 2.109 28 L HA 0.101 4.442 4.340 0.001 0.000 0.207 28 L C 2.384 179.210 176.870 -0.074 0.000 1.086 28 L CA 1.898 56.706 54.840 -0.054 0.000 0.760 28 L CB -0.947 41.077 42.059 -0.059 0.000 0.910 28 L HN 0.309 nan 8.230 nan 0.000 0.437 29 G N -0.825 107.933 108.800 -0.071 0.000 2.459 29 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 29 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 29 G C 1.812 176.667 174.900 -0.075 0.000 1.183 29 G CA 0.746 45.804 45.100 -0.071 0.000 0.776 29 G HN 0.324 nan 8.290 nan 0.000 0.552 30 R N -0.668 119.787 120.500 -0.075 0.000 2.096 30 R HA -0.003 4.338 4.340 0.001 0.000 0.235 30 R C 2.529 178.776 176.300 -0.088 0.000 1.127 30 R CA 1.112 57.158 56.100 -0.091 0.000 0.968 30 R CB -0.387 29.860 30.300 -0.088 0.000 0.861 30 R HN 0.389 nan 8.270 nan 0.000 0.440 31 L N 0.466 121.669 121.223 -0.033 0.000 2.046 31 L HA -0.149 4.191 4.340 0.001 0.000 0.208 31 L C 1.727 178.574 176.870 -0.038 0.000 1.077 31 L CA 1.594 56.456 54.840 0.036 0.000 0.747 31 L CB -0.215 41.873 42.059 0.048 0.000 0.896 31 L HN 0.078 nan 8.230 nan 0.000 0.432 32 L N -1.485 119.702 121.223 -0.059 0.000 2.201 32 L HA -0.110 4.231 4.340 0.001 0.000 0.212 32 L C 2.259 179.068 176.870 -0.103 0.000 1.105 32 L CA 1.031 55.834 54.840 -0.063 0.000 0.775 32 L CB -0.652 41.380 42.059 -0.045 0.000 0.913 32 L HN 0.091 nan 8.230 nan 0.000 0.440 33 V N -1.940 117.900 119.914 -0.124 0.000 2.379 33 V HA -0.138 3.983 4.120 0.001 0.000 0.243 33 V C 2.190 178.147 176.094 -0.229 0.000 1.035 33 V CA 1.162 63.378 62.300 -0.141 0.000 1.035 33 V CB -0.026 31.723 31.823 -0.124 0.000 0.673 33 V HN 0.186 nan 8.190 nan 0.000 0.457 34 V N -1.477 118.226 119.914 -0.352 0.000 2.649 34 V HA -0.048 4.073 4.120 0.001 0.000 0.248 34 V C 0.653 176.175 176.094 -0.952 0.000 1.054 34 V CA 1.143 63.062 62.300 -0.636 0.000 1.073 34 V CB -0.475 30.855 31.823 -0.823 0.000 0.699 34 V HN 0.624 nan 8.190 nan 0.000 0.463 35 Y N -0.896 119.120 120.300 -0.472 0.000 2.658 35 Y HA 0.408 4.959 4.550 0.001 0.000 0.362 35 Y C -1.994 173.287 175.900 -1.031 0.000 1.017 35 Y CA -2.773 54.634 58.100 -1.155 0.000 1.134 35 Y CB 0.385 38.113 38.460 -1.220 0.000 1.144 35 Y HN 0.158 nan 8.280 nan 0.000 0.655 36 P HA -0.198 nan 4.420 nan 0.000 0.218 36 P C 1.177 178.468 177.300 -0.015 0.000 1.146 36 P CA 1.744 64.770 63.100 -0.124 0.000 0.813 36 P CB -0.086 31.630 31.700 0.027 0.000 0.778 37 W N -0.181 121.176 121.300 0.095 0.000 2.468 37 W HA -0.084 4.577 4.660 0.001 0.000 0.262 37 W C 1.389 177.949 176.519 0.069 0.000 1.241 37 W CA 1.312 58.688 57.345 0.052 0.000 1.232 37 W CB -2.444 27.036 29.460 0.033 0.000 1.124 37 W HN -0.058 nan 8.180 nan 0.000 0.597 38 T N -1.812 112.673 114.554 -0.114 0.000 3.072 38 T HA -0.116 4.235 4.350 0.001 0.000 0.266 38 T C 1.486 176.365 174.700 0.298 0.000 1.127 38 T CA 1.196 63.364 62.100 0.113 0.000 1.107 38 T CB -0.459 68.430 68.868 0.034 0.000 0.910 38 T HN 0.447 nan 8.240 nan 0.000 0.513 39 Q N 1.141 121.055 119.800 0.191 0.000 2.437 39 Q HA -0.048 4.292 4.340 0.001 0.000 0.210 39 Q C 2.486 178.525 176.000 0.065 0.000 0.972 39 Q CA 0.776 56.739 55.803 0.266 0.000 0.903 39 Q CB -0.300 28.525 28.738 0.146 0.000 0.967 39 Q HN 0.753 nan 8.270 nan 0.000 0.486 40 R N -0.034 120.390 120.500 -0.127 0.000 2.211 40 R HA -0.149 4.192 4.340 0.001 0.000 0.240 40 R C 0.974 176.917 176.300 -0.596 0.000 1.144 40 R CA 1.419 57.302 56.100 -0.361 0.000 0.992 40 R CB -0.490 29.530 30.300 -0.467 0.000 0.869 40 R HN 0.195 nan 8.270 nan 0.000 0.462 41 F N -0.111 119.475 119.950 -0.606 0.000 2.797 41 F HA 0.227 4.755 4.527 0.001 0.000 0.302 41 F C 0.390 175.464 175.800 -1.210 0.000 1.130 41 F CA 0.130 57.524 58.000 -1.010 0.000 1.387 41 F CB 0.332 38.479 39.000 -1.422 0.000 1.107 41 F HN -0.098 nan 8.300 nan 0.000 0.577 42 F N -0.885 118.987 119.950 -0.130 0.000 2.790 42 F HA 0.265 4.793 4.527 0.001 0.000 0.371 42 F C 1.268 177.043 175.800 -0.043 0.000 1.293 42 F CA -0.452 57.356 58.000 -0.321 0.000 1.205 42 F CB -0.047 38.579 39.000 -0.622 0.000 1.047 42 F HN -0.187 nan 8.300 nan 0.000 0.510 43 E N 0.388 120.635 120.200 0.077 0.000 2.333 43 E HA -0.140 4.211 4.350 0.001 0.000 0.198 43 E C 1.979 178.679 176.600 0.166 0.000 1.007 43 E CA 1.332 57.792 56.400 0.100 0.000 0.845 43 E CB 0.010 29.732 29.700 0.038 0.000 0.766 43 E HN 0.447 nan 8.360 nan 0.000 0.507 44 S N -1.215 114.637 115.700 0.253 0.000 2.556 44 S HA 0.135 4.606 4.470 0.001 0.000 0.216 44 S C 1.523 176.352 174.600 0.382 0.000 0.970 44 S CA -0.429 57.937 58.200 0.276 0.000 0.912 44 S CB -0.417 62.939 63.200 0.259 0.000 0.790 44 S HN 0.129 nan 8.310 nan 0.000 0.504 45 F N 2.510 122.546 119.950 0.144 0.000 2.748 45 F HA 0.301 4.828 4.527 0.001 0.000 0.299 45 F C 1.921 177.759 175.800 0.063 0.000 1.154 45 F CA 0.402 58.471 58.000 0.115 0.000 1.446 45 F CB 0.140 39.225 39.000 0.142 0.000 1.112 45 F HN 0.595 nan 8.300 nan 0.000 0.584 46 G N 0.196 109.121 108.800 0.209 0.000 2.501 46 G HA2 -0.252 3.708 3.960 0.001 0.000 0.213 46 G HA3 -0.252 3.708 3.960 0.001 0.000 0.213 46 G C -1.231 173.731 174.900 0.103 0.000 1.158 46 G CA -0.376 44.791 45.100 0.112 0.000 1.079 46 G HN 0.098 nan 8.290 nan 0.000 0.586 47 D N 1.237 121.678 120.400 0.069 0.000 2.317 47 D HA 0.580 5.221 4.640 0.001 0.000 0.252 47 D C 1.021 177.355 176.300 0.057 0.000 1.174 47 D CA -0.066 53.967 54.000 0.054 0.000 0.866 47 D CB 0.491 41.310 40.800 0.032 0.000 1.127 47 D HN 0.474 nan 8.370 nan 0.000 0.467 48 L N 2.936 124.193 121.223 0.057 0.000 3.366 48 L HA 0.095 4.436 4.340 0.001 0.000 0.304 48 L C 1.659 178.548 176.870 0.031 0.000 1.292 48 L CA -0.174 54.695 54.840 0.048 0.000 1.012 48 L CB 0.315 42.417 42.059 0.071 0.000 1.414 48 L HN 0.336 nan 8.230 nan 0.000 0.603 49 S N -1.286 114.430 115.700 0.026 0.000 2.453 49 S HA -0.007 4.464 4.470 0.001 0.000 0.231 49 S C 1.009 175.615 174.600 0.009 0.000 1.005 49 S CA 0.789 59.001 58.200 0.019 0.000 0.949 49 S CB -0.311 62.900 63.200 0.018 0.000 0.774 49 S HN 0.492 nan 8.310 nan 0.000 0.510 50 T N -3.350 111.206 114.554 0.003 0.000 2.883 50 T HA 0.589 4.940 4.350 0.001 0.000 0.296 50 T C -2.748 171.943 174.700 -0.015 0.000 1.117 50 T CA -1.827 60.269 62.100 -0.006 0.000 1.006 50 T CB 1.507 70.371 68.868 -0.007 0.000 1.191 50 T HN -0.252 nan 8.240 nan 0.000 0.508 51 P HA -0.100 nan 4.420 nan 0.000 0.214 51 P C 1.088 178.369 177.300 -0.032 0.000 1.163 51 P CA 1.238 64.315 63.100 -0.037 0.000 0.889 51 P CB -0.031 31.642 31.700 -0.045 0.000 0.790 52 D N -0.861 119.523 120.400 -0.026 0.000 2.104 52 D HA -0.163 4.477 4.640 0.001 0.000 0.194 52 D C 1.980 178.269 176.300 -0.017 0.000 0.994 52 D CA 1.767 55.753 54.000 -0.022 0.000 0.830 52 D CB -0.812 39.977 40.800 -0.018 0.000 0.959 52 D HN 0.072 nan 8.370 nan 0.000 0.452 53 A N 0.681 123.494 122.820 -0.011 0.000 1.877 53 A HA -0.141 4.180 4.320 0.001 0.000 0.216 53 A C 2.602 180.185 177.584 -0.002 0.000 1.186 53 A CA 1.349 53.384 52.037 -0.003 0.000 0.620 53 A CB -0.816 18.187 19.000 0.005 0.000 0.822 53 A HN 0.146 nan 8.150 nan 0.000 0.443 54 V N 0.106 120.016 119.914 -0.006 0.000 2.287 54 V HA -0.297 3.823 4.120 0.001 0.000 0.248 54 V C 2.665 178.747 176.094 -0.021 0.000 1.053 54 V CA 2.097 64.391 62.300 -0.009 0.000 1.027 54 V CB -0.655 31.155 31.823 -0.022 0.000 0.646 54 V HN 0.519 nan 8.190 nan 0.000 0.447 55 M N 0.230 119.813 119.600 -0.030 0.000 2.296 55 M HA 0.002 4.483 4.480 0.001 0.000 0.265 55 M C 2.152 178.434 176.300 -0.030 0.000 1.064 55 M CA 1.782 57.061 55.300 -0.036 0.000 1.109 55 M CB -1.516 31.060 32.600 -0.040 0.000 1.396 55 M HN 0.446 nan 8.290 nan 0.000 0.430 56 G N -0.026 108.761 108.800 -0.023 0.000 2.777 56 G HA2 -0.089 3.872 3.960 0.001 0.000 0.211 56 G HA3 -0.089 3.872 3.960 0.001 0.000 0.211 56 G C 0.749 175.637 174.900 -0.020 0.000 1.149 56 G CA -0.237 44.850 45.100 -0.021 0.000 0.785 56 G HN 0.389 nan 8.290 nan 0.000 0.536 57 N N 1.482 120.174 118.700 -0.014 0.000 2.440 57 N HA 0.060 4.800 4.740 0.001 0.000 0.265 57 N C -1.193 174.297 175.510 -0.033 0.000 1.239 57 N CA -1.200 51.844 53.050 -0.010 0.000 0.909 57 N CB 2.076 40.575 38.487 0.020 0.000 1.066 57 N HN 0.003 nan 8.380 nan 0.000 0.474 58 P HA -0.075 nan 4.420 nan 0.000 0.221 58 P C 0.673 177.900 177.300 -0.121 0.000 1.150 58 P CA 1.168 64.225 63.100 -0.071 0.000 0.800 58 P CB 0.485 32.145 31.700 -0.066 0.000 0.787 59 K N -0.289 119.995 120.400 -0.194 0.000 2.103 59 K HA -0.015 4.306 4.320 0.001 0.000 0.204 59 K C 2.106 178.527 176.600 -0.298 0.000 1.052 59 K CA 0.860 56.883 56.287 -0.440 0.000 0.945 59 K CB -0.521 31.477 32.500 -0.837 0.000 0.722 59 K HN -0.017 nan 8.250 nan 0.000 0.443 60 V N 2.031 121.928 119.914 -0.028 0.000 2.261 60 V HA -0.275 3.846 4.120 0.001 0.000 0.246 60 V C 2.013 178.105 176.094 -0.004 0.000 1.047 60 V CA 1.769 64.107 62.300 0.064 0.000 1.015 60 V CB -0.409 31.424 31.823 0.017 0.000 0.642 60 V HN 0.288 nan 8.190 nan 0.000 0.446 61 K N 0.481 120.862 120.400 -0.030 0.000 2.044 61 K HA -0.209 4.112 4.320 0.001 0.000 0.210 61 K C 2.308 178.895 176.600 -0.022 0.000 1.049 61 K CA 1.682 57.951 56.287 -0.031 0.000 0.927 61 K CB -0.557 31.921 32.500 -0.038 0.000 0.713 61 K HN 0.481 nan 8.250 nan 0.000 0.443 62 A N 1.418 124.211 122.820 -0.045 0.000 1.865 62 A HA -0.184 4.137 4.320 0.001 0.000 0.217 62 A C 2.153 179.743 177.584 0.009 0.000 1.191 62 A CA 1.475 53.488 52.037 -0.040 0.000 0.623 62 A CB -0.631 18.310 19.000 -0.098 0.000 0.826 62 A HN 0.259 nan 8.150 nan 0.000 0.444 63 L N 0.124 121.375 121.223 0.045 0.000 2.093 63 L HA 0.038 4.378 4.340 0.001 0.000 0.208 63 L C 2.401 179.328 176.870 0.095 0.000 1.085 63 L CA 2.212 57.132 54.840 0.132 0.000 0.755 63 L CB -1.226 41.010 42.059 0.295 0.000 0.904 63 L HN 0.320 nan 8.230 nan 0.000 0.435 64 G N -0.146 108.685 108.800 0.051 0.000 2.529 64 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 64 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 64 G C 1.636 176.566 174.900 0.050 0.000 1.177 64 G CA 1.225 46.344 45.100 0.031 0.000 0.773 64 G HN 0.488 nan 8.290 nan 0.000 0.573 65 K N 0.379 120.805 120.400 0.043 0.000 2.063 65 K HA -0.092 4.229 4.320 0.001 0.000 0.208 65 K C 2.536 179.191 176.600 0.091 0.000 1.048 65 K CA 1.394 57.714 56.287 0.056 0.000 0.928 65 K CB -0.160 32.362 32.500 0.037 0.000 0.713 65 K HN 0.248 nan 8.250 nan 0.000 0.442 66 K N 0.551 121.009 120.400 0.096 0.000 2.062 66 K HA -0.043 4.277 4.320 0.001 0.000 0.205 66 K C 2.185 178.877 176.600 0.152 0.000 1.051 66 K CA 0.838 57.196 56.287 0.118 0.000 0.941 66 K CB -0.007 32.561 32.500 0.114 0.000 0.719 66 K HN -0.068 nan 8.250 nan 0.000 0.440 67 V N 1.500 121.504 119.914 0.151 0.000 2.270 67 V HA -0.219 3.901 4.120 0.001 0.000 0.245 67 V C 2.140 178.353 176.094 0.198 0.000 1.043 67 V CA 1.416 63.817 62.300 0.168 0.000 1.014 67 V CB -0.248 31.658 31.823 0.139 0.000 0.645 67 V HN 0.223 nan 8.190 nan 0.000 0.447 68 L N 0.860 122.187 121.223 0.174 0.000 2.201 68 L HA 0.052 4.393 4.340 0.001 0.000 0.212 68 L C 2.293 179.373 176.870 0.351 0.000 1.105 68 L CA 1.909 56.900 54.840 0.252 0.000 0.775 68 L CB -1.099 41.071 42.059 0.184 0.000 0.913 68 L HN 0.303 nan 8.230 nan 0.000 0.440 69 G N -0.987 107.964 108.800 0.251 0.000 2.446 69 G HA2 -0.305 3.656 3.960 0.001 0.000 0.217 69 G HA3 -0.305 3.656 3.960 0.001 0.000 0.217 69 G C 1.602 176.646 174.900 0.240 0.000 1.168 69 G CA 0.774 46.013 45.100 0.231 0.000 0.771 69 G HN 0.548 nan 8.290 nan 0.000 0.551 70 A N 0.027 122.994 122.820 0.245 0.000 1.929 70 A HA 0.176 4.497 4.320 0.001 0.000 0.216 70 A C 2.144 179.938 177.584 0.350 0.000 1.176 70 A CA 1.367 53.555 52.037 0.251 0.000 0.628 70 A CB -0.469 18.694 19.000 0.272 0.000 0.816 70 A HN 0.385 nan 8.150 nan 0.000 0.444 71 F N 0.734 120.817 119.950 0.222 0.000 2.069 71 F HA -0.180 4.348 4.527 0.001 0.000 0.298 71 F C 2.741 178.580 175.800 0.065 0.000 1.113 71 F CA 1.988 60.087 58.000 0.165 0.000 1.214 71 F CB -0.443 38.599 39.000 0.069 0.000 0.978 71 F HN 0.238 nan 8.300 nan 0.000 0.474 72 S N 0.196 116.122 115.700 0.377 0.000 2.359 72 S HA -0.267 4.204 4.470 0.001 0.000 0.223 72 S C 1.836 176.448 174.600 0.018 0.000 1.039 72 S CA 2.055 60.396 58.200 0.235 0.000 1.042 72 S CB -0.738 62.831 63.200 0.614 0.000 0.915 72 S HN 0.522 nan 8.310 nan 0.000 0.439 73 D N 0.617 121.068 120.400 0.085 0.000 2.133 73 D HA -0.069 4.572 4.640 0.001 0.000 0.195 73 D C 2.064 178.329 176.300 -0.058 0.000 0.997 73 D CA 1.365 55.377 54.000 0.020 0.000 0.840 73 D CB -1.133 39.689 40.800 0.036 0.000 0.947 73 D HN 0.563 nan 8.370 nan 0.000 0.452 74 G N 0.451 109.191 108.800 -0.101 0.000 2.498 74 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 74 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 74 G C 1.611 176.414 174.900 -0.161 0.000 1.119 74 G CA 0.098 45.105 45.100 -0.154 0.000 0.766 74 G HN 0.283 nan 8.290 nan 0.000 0.552 75 L N 0.422 121.461 121.223 -0.307 0.000 2.465 75 L HA 0.067 4.408 4.340 0.001 0.000 0.224 75 L C 3.060 179.760 176.870 -0.283 0.000 1.145 75 L CA 0.458 55.074 54.840 -0.373 0.000 0.834 75 L CB -0.110 41.624 42.059 -0.542 0.000 0.944 75 L HN 0.291 nan 8.230 nan 0.000 0.451 76 A N -0.923 121.714 122.820 -0.306 0.000 2.067 76 A HA -0.097 4.224 4.320 0.001 0.000 0.217 76 A C 0.619 177.824 177.584 -0.633 0.000 1.156 76 A CA 0.775 52.527 52.037 -0.476 0.000 0.683 76 A CB -0.492 18.142 19.000 -0.611 0.000 0.808 76 A HN 0.520 nan 8.150 nan 0.000 0.455 77 H N -0.867 118.118 119.070 -0.142 0.000 2.429 77 H HA 0.429 4.986 4.556 0.001 0.000 0.237 77 H C 0.655 175.915 175.328 -0.113 0.000 1.378 77 H CA -0.403 55.572 56.048 -0.122 0.000 1.170 77 H CB 0.111 29.788 29.762 -0.141 0.000 1.671 77 H HN 0.203 nan 8.280 nan 0.000 0.541 78 L N 0.569 121.754 121.223 -0.063 0.000 2.265 78 L HA -0.154 4.187 4.340 0.001 0.000 0.215 78 L C 1.431 178.282 176.870 -0.032 0.000 1.117 78 L CA 1.110 55.907 54.840 -0.072 0.000 0.782 78 L CB -0.029 41.962 42.059 -0.113 0.000 0.914 78 L HN 0.569 nan 8.230 nan 0.000 0.441 79 D N -1.859 118.534 120.400 -0.012 0.000 2.355 79 D HA -0.108 4.533 4.640 0.001 0.000 0.218 79 D C 0.647 176.948 176.300 0.001 0.000 1.004 79 D CA 0.341 54.340 54.000 -0.002 0.000 0.880 79 D CB -0.228 40.571 40.800 -0.001 0.000 0.911 79 D HN 0.196 nan 8.370 nan 0.000 0.528 80 N N -0.062 118.644 118.700 0.009 0.000 2.666 80 N HA 0.137 4.877 4.740 0.001 0.000 0.253 80 N C 0.462 175.968 175.510 -0.008 0.000 1.621 80 N CA -0.180 52.864 53.050 -0.010 0.000 0.785 80 N CB 0.047 38.518 38.487 -0.027 0.000 1.332 80 N HN -0.072 nan 8.380 nan 0.000 0.514 81 L N 0.432 121.668 121.223 0.022 0.000 2.093 81 L HA -0.145 4.196 4.340 0.001 0.000 0.208 81 L C 2.421 179.368 176.870 0.129 0.000 1.085 81 L CA 1.152 56.060 54.840 0.113 0.000 0.755 81 L CB -0.330 41.785 42.059 0.094 0.000 0.904 81 L HN 0.458 nan 8.230 nan 0.000 0.435 82 K N 0.512 120.926 120.400 0.025 0.000 2.001 82 K HA -0.155 4.165 4.320 0.001 0.000 0.214 82 K C 2.105 178.725 176.600 0.033 0.000 1.050 82 K CA 1.770 58.056 56.287 -0.002 0.000 0.934 82 K CB -1.095 31.324 32.500 -0.135 0.000 0.718 82 K HN 0.207 nan 8.250 nan 0.000 0.443 83 G N 0.774 109.564 108.800 -0.017 0.000 2.421 83 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 83 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 83 G C 1.471 176.305 174.900 -0.111 0.000 1.171 83 G CA 1.366 46.438 45.100 -0.047 0.000 0.775 83 G HN 0.409 nan 8.290 nan 0.000 0.543 84 T N 0.540 114.983 114.554 -0.185 0.000 2.778 84 T HA -0.092 4.258 4.350 0.001 0.000 0.269 84 T C 1.619 176.014 174.700 -0.510 0.000 1.050 84 T CA 1.067 62.914 62.100 -0.423 0.000 1.137 84 T CB -0.267 68.285 68.868 -0.527 0.000 0.860 84 T HN 0.312 nan 8.240 nan 0.000 0.468 85 F N -0.098 119.807 119.950 -0.075 0.000 2.682 85 F HA 0.512 5.040 4.527 0.001 0.000 0.308 85 F C 2.075 177.869 175.800 -0.011 0.000 1.093 85 F CA -0.433 57.532 58.000 -0.059 0.000 1.244 85 F CB -0.084 38.858 39.000 -0.097 0.000 1.052 85 F HN 0.039 nan 8.300 nan 0.000 0.573 86 A N 0.495 123.391 122.820 0.126 0.000 1.927 86 A HA -0.281 4.040 4.320 0.001 0.000 0.220 86 A C 2.328 179.976 177.584 0.107 0.000 1.185 86 A CA 2.725 54.837 52.037 0.126 0.000 0.639 86 A CB -1.269 17.783 19.000 0.086 0.000 0.820 86 A HN 0.403 nan 8.150 nan 0.000 0.451 87 T N -2.486 112.110 114.554 0.070 0.000 3.014 87 T HA 0.131 4.481 4.350 0.001 0.000 0.263 87 T C 1.762 176.523 174.700 0.101 0.000 1.078 87 T CA 1.042 63.178 62.100 0.060 0.000 1.135 87 T CB -0.354 68.526 68.868 0.020 0.000 0.895 87 T HN 0.274 nan 8.240 nan 0.000 0.480 88 L N 1.099 122.416 121.223 0.156 0.000 2.217 88 L HA 0.016 4.357 4.340 0.001 0.000 0.211 88 L C 3.114 180.185 176.870 0.335 0.000 1.107 88 L CA 0.835 55.836 54.840 0.267 0.000 0.783 88 L CB -0.537 41.709 42.059 0.312 0.000 0.919 88 L HN 0.336 nan 8.230 nan 0.000 0.442 89 S N 0.222 116.057 115.700 0.224 0.000 2.354 89 S HA -0.238 4.233 4.470 0.001 0.000 0.219 89 S C 1.815 176.490 174.600 0.126 0.000 1.035 89 S CA 1.820 60.163 58.200 0.238 0.000 1.037 89 S CB -0.111 63.232 63.200 0.238 0.000 0.956 89 S HN 0.460 nan 8.310 nan 0.000 0.428 90 E N 0.527 120.773 120.200 0.076 0.000 2.070 90 E HA -0.215 4.136 4.350 0.001 0.000 0.197 90 E C 2.112 178.691 176.600 -0.036 0.000 1.004 90 E CA 1.508 57.911 56.400 0.005 0.000 0.805 90 E CB -0.383 29.338 29.700 0.034 0.000 0.744 90 E HN 0.419 nan 8.360 nan 0.000 0.451 91 L N 0.687 121.918 121.223 0.014 0.000 2.017 91 L HA -0.186 4.155 4.340 0.001 0.000 0.208 91 L C 1.992 178.795 176.870 -0.112 0.000 1.073 91 L CA 2.068 56.877 54.840 -0.052 0.000 0.745 91 L CB -0.536 41.493 42.059 -0.049 0.000 0.894 91 L HN 0.082 nan 8.230 nan 0.000 0.432 92 H N -2.018 117.045 119.070 -0.011 0.000 2.421 92 H HA -0.159 4.398 4.556 0.001 0.000 0.298 92 H C 2.362 177.647 175.328 -0.072 0.000 1.087 92 H CA 1.738 57.826 56.048 0.067 0.000 1.330 92 H CB -0.433 29.551 29.762 0.370 0.000 1.388 92 H HN 0.579 nan 8.280 nan 0.000 0.526 93 C N 0.327 119.432 119.300 -0.325 0.000 2.631 93 C HA -0.077 4.384 4.460 0.001 0.000 0.283 93 C C 2.216 177.040 174.990 -0.277 0.000 1.295 93 C CA 0.879 59.493 59.018 -0.673 0.000 1.697 93 C CB -0.439 26.537 27.740 -1.273 0.000 2.128 93 C HN 0.533 nan 8.230 nan 0.000 0.503 94 D N 0.514 120.780 120.400 -0.225 0.000 2.144 94 D HA -0.058 4.583 4.640 0.001 0.000 0.200 94 D C 2.137 178.333 176.300 -0.172 0.000 0.978 94 D CA 1.184 55.123 54.000 -0.102 0.000 0.833 94 D CB -0.229 40.555 40.800 -0.027 0.000 0.961 94 D HN 0.570 nan 8.370 nan 0.000 0.470 95 K N -0.335 119.854 120.400 -0.353 0.000 2.380 95 K HA 0.241 4.562 4.320 0.001 0.000 0.200 95 K C 2.251 178.387 176.600 -0.773 0.000 1.201 95 K CA -0.004 56.011 56.287 -0.453 0.000 0.916 95 K CB 0.071 32.449 32.500 -0.202 0.000 1.187 95 K HN 0.135 nan 8.250 nan 0.000 0.498 96 L N 0.951 121.859 121.223 -0.525 0.000 2.270 96 L HA 0.037 4.378 4.340 0.001 0.000 0.210 96 L C -0.192 176.578 176.870 -0.167 0.000 1.104 96 L CA 0.402 55.053 54.840 -0.315 0.000 0.804 96 L CB -0.665 41.242 42.059 -0.255 0.000 0.937 96 L HN 0.337 nan 8.230 nan 0.000 0.450 97 H N -0.960 118.168 119.070 0.097 0.000 2.677 97 H HA -0.100 4.457 4.556 0.001 0.000 0.321 97 H C -0.426 175.077 175.328 0.293 0.000 1.171 97 H CA 0.118 56.261 56.048 0.159 0.000 1.139 97 H CB -2.267 27.567 29.762 0.120 0.000 1.515 97 H HN 0.070 nan 8.280 nan 0.000 0.423 98 V N 1.415 121.509 119.914 0.299 0.000 2.364 98 V HA 0.051 4.172 4.120 0.001 0.000 0.272 98 V C 0.994 177.142 176.094 0.090 0.000 1.036 98 V CA -0.677 61.697 62.300 0.124 0.000 0.880 98 V CB 1.822 33.550 31.823 -0.158 0.000 0.991 98 V HN 0.312 nan 8.190 nan 0.000 0.460 99 D N 7.717 128.167 120.400 0.084 0.000 2.472 99 D HA 0.048 4.689 4.640 0.001 0.000 0.248 99 D C -1.465 174.543 176.300 -0.486 0.000 1.174 99 D CA -1.504 52.435 54.000 -0.103 0.000 0.883 99 D CB 1.780 42.580 40.800 0.001 0.000 1.149 99 D HN 0.233 nan 8.370 nan 0.000 0.488 100 P HA -0.154 nan 4.420 nan 0.000 0.221 100 P C 0.970 177.900 177.300 -0.617 0.000 1.145 100 P CA 0.853 63.393 63.100 -0.933 0.000 0.795 100 P CB 0.279 31.619 31.700 -0.600 0.000 0.775 101 E N 0.165 120.150 120.200 -0.359 0.000 2.209 101 E HA -0.198 4.153 4.350 0.001 0.000 0.196 101 E C 1.748 178.226 176.600 -0.203 0.000 0.993 101 E CA 1.275 57.557 56.400 -0.196 0.000 0.819 101 E CB -1.012 28.628 29.700 -0.100 0.000 0.745 101 E HN 0.166 nan 8.360 nan 0.000 0.477 102 N N -0.286 118.229 118.700 -0.308 0.000 2.149 102 N HA -0.160 4.581 4.740 0.001 0.000 0.188 102 N C 1.372 176.799 175.510 -0.137 0.000 1.019 102 N CA 1.257 54.169 53.050 -0.230 0.000 0.857 102 N CB -0.317 38.020 38.487 -0.251 0.000 0.997 102 N HN 0.261 nan 8.380 nan 0.000 0.426 103 F N 1.505 121.398 119.950 -0.095 0.000 2.234 103 F HA 0.017 4.545 4.527 0.001 0.000 0.299 103 F C 2.402 178.151 175.800 -0.085 0.000 1.087 103 F CA 0.531 58.465 58.000 -0.109 0.000 1.340 103 F CB -0.683 38.229 39.000 -0.147 0.000 1.031 103 F HN -0.040 nan 8.300 nan 0.000 0.500 104 R N 0.043 120.579 120.500 0.058 0.000 2.090 104 R HA -0.024 4.317 4.340 0.001 0.000 0.228 104 R C 2.258 178.540 176.300 -0.029 0.000 1.110 104 R CA 0.857 56.967 56.100 0.017 0.000 0.973 104 R CB -0.597 29.696 30.300 -0.011 0.000 0.869 104 R HN 0.295 nan 8.270 nan 0.000 0.440 105 L N 0.536 121.697 121.223 -0.103 0.000 2.046 105 L HA -0.193 4.148 4.340 0.001 0.000 0.208 105 L C 2.405 179.226 176.870 -0.082 0.000 1.077 105 L CA 0.868 55.575 54.840 -0.222 0.000 0.747 105 L CB -0.394 41.418 42.059 -0.412 0.000 0.896 105 L HN 0.196 nan 8.230 nan 0.000 0.432 106 L N 0.181 121.390 121.223 -0.023 0.000 2.046 106 L HA -0.070 4.271 4.340 0.001 0.000 0.208 106 L C 2.356 179.225 176.870 -0.003 0.000 1.077 106 L CA 2.046 56.891 54.840 0.010 0.000 0.747 106 L CB -0.993 41.089 42.059 0.039 0.000 0.896 106 L HN 0.131 nan 8.230 nan 0.000 0.432 107 G N -0.812 107.999 108.800 0.018 0.000 2.442 107 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 107 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 107 G C 1.437 176.367 174.900 0.050 0.000 1.141 107 G CA 0.901 46.022 45.100 0.035 0.000 0.763 107 G HN 0.441 nan 8.290 nan 0.000 0.554 108 N N 0.026 118.755 118.700 0.050 0.000 2.250 108 N HA -0.036 4.704 4.740 0.001 0.000 0.181 108 N C 2.333 177.886 175.510 0.072 0.000 1.017 108 N CA 0.642 53.736 53.050 0.074 0.000 0.866 108 N CB -0.323 38.209 38.487 0.074 0.000 0.985 108 N HN 0.161 nan 8.380 nan 0.000 0.429 109 V N 1.364 121.321 119.914 0.072 0.000 2.407 109 V HA -0.179 3.941 4.120 0.001 0.000 0.248 109 V C 2.321 178.408 176.094 -0.012 0.000 1.055 109 V CA 1.017 63.349 62.300 0.053 0.000 1.049 109 V CB -0.471 31.395 31.823 0.072 0.000 0.662 109 V HN 0.205 nan 8.190 nan 0.000 0.455 110 L N -0.044 121.160 121.223 -0.032 0.000 2.017 110 L HA -0.127 4.213 4.340 0.001 0.000 0.208 110 L C 2.388 179.214 176.870 -0.072 0.000 1.073 110 L CA 1.884 56.678 54.840 -0.076 0.000 0.745 110 L CB -0.586 41.388 42.059 -0.141 0.000 0.894 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -0.963 118.948 119.914 -0.006 0.000 2.282 111 V HA -0.403 3.718 4.120 0.001 0.000 0.249 111 V C 2.661 178.669 176.094 -0.144 0.000 1.057 111 V CA 2.039 64.338 62.300 -0.001 0.000 1.032 111 V CB -0.966 30.968 31.823 0.185 0.000 0.645 111 V HN 0.664 nan 8.190 nan 0.000 0.447 112 C N -0.728 118.541 119.300 -0.051 0.000 2.413 112 C HA -0.121 4.340 4.460 0.001 0.000 0.276 112 C C 2.748 177.671 174.990 -0.111 0.000 1.248 112 C CA 0.918 59.900 59.018 -0.060 0.000 1.742 112 C CB -0.948 26.779 27.740 -0.023 0.000 2.017 112 C HN 0.456 nan 8.230 nan 0.000 0.481 113 V N 0.748 120.590 119.914 -0.119 0.000 2.427 113 V HA -0.173 3.948 4.120 0.001 0.000 0.248 113 V C 2.313 178.312 176.094 -0.158 0.000 1.051 113 V CA 1.632 63.871 62.300 -0.101 0.000 1.048 113 V CB -0.536 31.221 31.823 -0.110 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 L N 0.073 121.119 121.223 -0.297 0.000 2.046 114 L HA -0.144 4.197 4.340 0.001 0.000 0.208 114 L C 2.751 179.310 176.870 -0.518 0.000 1.077 114 L CA 1.565 56.180 54.840 -0.376 0.000 0.747 114 L CB -0.819 40.883 42.059 -0.595 0.000 0.896 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 A N -0.981 121.359 122.820 -0.800 0.000 1.902 115 A HA -0.285 4.036 4.320 0.001 0.000 0.217 115 A C 2.279 179.833 177.584 -0.050 0.000 1.181 115 A CA 1.758 53.555 52.037 -0.400 0.000 0.623 115 A CB -0.977 17.942 19.000 -0.135 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 H N -2.087 116.899 119.070 -0.139 0.000 2.357 116 H HA -0.198 4.359 4.556 0.001 0.000 0.301 116 H C 2.156 177.423 175.328 -0.101 0.000 1.082 116 H CA 2.040 58.035 56.048 -0.088 0.000 1.342 116 H CB -0.066 29.644 29.762 -0.086 0.000 1.389 116 H HN 0.711 nan 8.280 nan 0.000 0.511 117 H N -0.500 118.378 119.070 -0.319 0.000 2.333 117 H HA -0.068 4.489 4.556 0.001 0.000 0.302 117 H C 1.523 176.527 175.328 -0.539 0.000 1.075 117 H CA 2.008 57.738 56.048 -0.530 0.000 1.348 117 H CB -0.275 29.083 29.762 -0.674 0.000 1.393 117 H HN 0.252 nan 8.280 nan 0.000 0.509 118 F N -0.355 119.505 119.950 -0.151 0.000 2.746 118 F HA 0.210 4.738 4.527 0.001 0.000 0.297 118 F C 1.974 177.742 175.800 -0.053 0.000 1.113 118 F CA 0.259 58.190 58.000 -0.116 0.000 1.367 118 F CB 0.253 39.267 39.000 0.022 0.000 1.111 118 F HN 0.477 nan 8.300 nan 0.000 0.590 119 G N 2.081 110.936 108.800 0.092 0.000 2.611 119 G HA2 -0.466 3.495 3.960 0.001 0.000 0.301 119 G HA3 -0.466 3.495 3.960 0.001 0.000 0.301 119 G C 1.306 176.302 174.900 0.160 0.000 1.233 119 G CA 0.772 45.922 45.100 0.084 0.000 0.993 119 G HN 0.438 nan 8.290 nan 0.000 0.553 120 K N 0.805 121.269 120.400 0.106 0.000 2.211 120 K HA -0.058 4.263 4.320 0.001 0.000 0.204 120 K C 2.127 178.795 176.600 0.112 0.000 1.047 120 K CA 2.053 58.400 56.287 0.099 0.000 0.935 120 K CB -0.198 32.337 32.500 0.058 0.000 0.728 120 K HN 0.640 nan 8.250 nan 0.000 0.452 121 E N 0.619 120.899 120.200 0.133 0.000 2.160 121 E HA -0.188 4.163 4.350 0.001 0.000 0.195 121 E C 0.038 176.719 176.600 0.134 0.000 0.991 121 E CA 0.573 57.040 56.400 0.112 0.000 0.810 121 E CB -0.089 29.680 29.700 0.114 0.000 0.742 121 E HN 0.390 nan 8.360 nan 0.000 0.466 122 F N 2.865 122.848 119.950 0.056 0.000 2.662 122 F HA 0.048 4.576 4.527 0.002 0.000 0.365 122 F C 0.193 176.023 175.800 0.050 0.000 1.222 122 F CA -0.048 57.982 58.000 0.049 0.000 1.315 122 F CB -0.653 38.405 39.000 0.097 0.000 1.711 122 F HN -0.163 nan 8.300 nan 0.000 0.651 123 T N 1.378 115.859 114.554 -0.122 0.000 2.802 123 T HA 0.123 4.474 4.350 0.001 0.000 0.305 123 T C -1.474 173.093 174.700 -0.221 0.000 1.053 123 T CA -1.288 60.743 62.100 -0.115 0.000 1.058 123 T CB 0.865 69.690 68.868 -0.071 0.000 0.988 123 T HN 0.158 nan 8.240 nan 0.000 0.539 124 P HA -0.028 nan 4.420 nan 0.000 0.216 124 P C -1.498 175.725 177.300 -0.129 0.000 1.150 124 P CA 1.212 64.246 63.100 -0.111 0.000 0.843 124 P CB -1.088 30.585 31.700 -0.045 0.000 0.787 125 P HA -0.049 nan 4.420 nan 0.000 0.220 125 P C 1.594 178.827 177.300 -0.112 0.000 1.152 125 P CA 0.818 63.865 63.100 -0.089 0.000 0.812 125 P CB -0.356 31.307 31.700 -0.062 0.000 0.792 126 V N 0.392 120.206 119.914 -0.166 0.000 2.343 126 V HA -0.278 3.843 4.120 0.001 0.000 0.247 126 V C 2.739 178.704 176.094 -0.215 0.000 1.051 126 V CA 2.019 64.226 62.300 -0.155 0.000 1.036 126 V CB -1.265 30.446 31.823 -0.188 0.000 0.654 126 V HN 0.204 nan 8.190 nan 0.000 0.451 127 Q N 0.238 119.692 119.800 -0.577 0.000 2.084 127 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 127 Q C 2.217 178.201 176.000 -0.027 0.000 0.978 127 Q CA 2.126 57.667 55.803 -0.436 0.000 0.844 127 Q CB -0.314 28.178 28.738 -0.410 0.000 0.898 127 Q HN 0.606 nan 8.270 nan 0.000 0.426 128 A N 0.748 123.532 122.820 -0.059 0.000 1.972 128 A HA -0.113 4.208 4.320 0.001 0.000 0.219 128 A C 2.259 179.842 177.584 -0.002 0.000 1.169 128 A CA 1.683 53.712 52.037 -0.013 0.000 0.635 128 A CB -0.864 18.115 19.000 -0.035 0.000 0.810 128 A HN 0.592 nan 8.150 nan 0.000 0.446 129 A N -1.540 121.273 122.820 -0.012 0.000 1.873 129 A HA -0.041 4.279 4.320 0.001 0.000 0.215 129 A C 2.073 179.635 177.584 -0.037 0.000 1.186 129 A CA 1.427 53.432 52.037 -0.054 0.000 0.616 129 A CB -0.783 18.164 19.000 -0.089 0.000 0.823 129 A HN 0.554 nan 8.150 nan 0.000 0.442 130 Y N 0.408 120.739 120.300 0.052 0.000 2.293 130 Y HA -0.185 4.365 4.550 0.001 0.000 0.291 130 Y C 2.811 178.791 175.900 0.134 0.000 1.137 130 Y CA 1.624 59.812 58.100 0.147 0.000 1.202 130 Y CB 0.028 38.673 38.460 0.309 0.000 0.990 130 Y HN 0.340 nan 8.280 nan 0.000 0.537 131 Q N 0.366 120.304 119.800 0.230 0.000 2.119 131 Q HA -0.175 4.166 4.340 0.001 0.000 0.201 131 Q C 1.966 178.020 176.000 0.090 0.000 0.972 131 Q CA 1.236 57.134 55.803 0.158 0.000 0.847 131 Q CB -0.238 28.569 28.738 0.115 0.000 0.903 131 Q HN 0.518 nan 8.270 nan 0.000 0.433 132 K N 0.096 120.520 120.400 0.040 0.000 2.057 132 K HA -0.085 4.236 4.320 0.001 0.000 0.207 132 K C 2.220 178.812 176.600 -0.013 0.000 1.049 132 K CA 1.169 57.452 56.287 -0.007 0.000 0.931 132 K CB -0.034 32.432 32.500 -0.056 0.000 0.714 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.383 121.285 119.914 -0.021 0.000 2.270 133 V HA -0.226 3.895 4.120 0.001 0.000 0.245 133 V C 2.397 178.516 176.094 0.040 0.000 1.043 133 V CA 1.919 64.191 62.300 -0.048 0.000 1.014 133 V CB -0.527 31.220 31.823 -0.126 0.000 0.645 133 V HN 0.234 nan 8.190 nan 0.000 0.447 134 V N -0.616 119.395 119.914 0.162 0.000 2.427 134 V HA -0.120 4.000 4.120 0.001 0.000 0.248 134 V C 2.480 178.626 176.094 0.087 0.000 1.051 134 V CA 1.851 64.267 62.300 0.194 0.000 1.048 134 V CB -1.428 30.524 31.823 0.214 0.000 0.666 134 V HN 0.383 nan 8.190 nan 0.000 0.456 135 A N 1.423 124.281 122.820 0.063 0.000 1.902 135 A HA 0.073 4.394 4.320 0.001 0.000 0.217 135 A C 2.393 179.979 177.584 0.003 0.000 1.181 135 A CA 1.921 53.978 52.037 0.033 0.000 0.623 135 A CB -1.469 17.550 19.000 0.031 0.000 0.818 135 A HN 0.690 nan 8.150 nan 0.000 0.443 136 G N -0.623 108.168 108.800 -0.014 0.000 2.418 136 G HA2 -0.089 3.872 3.960 0.001 0.000 0.217 136 G HA3 -0.089 3.872 3.960 0.001 0.000 0.217 136 G C 1.506 176.357 174.900 -0.081 0.000 1.158 136 G CA 1.230 46.306 45.100 -0.040 0.000 0.771 136 G HN 0.306 nan 8.290 nan 0.000 0.545 137 V N 1.517 121.350 119.914 -0.134 0.000 2.307 137 V HA -0.090 4.031 4.120 0.001 0.000 0.245 137 V C 3.330 179.228 176.094 -0.328 0.000 1.045 137 V CA 1.944 64.044 62.300 -0.334 0.000 1.024 137 V CB -0.845 30.740 31.823 -0.397 0.000 0.651 137 V HN 0.470 nan 8.190 nan 0.000 0.449 138 A N 0.517 123.253 122.820 -0.141 0.000 1.883 138 A HA -0.276 4.045 4.320 0.001 0.000 0.217 138 A C 2.091 179.680 177.584 0.009 0.000 1.186 138 A CA 2.255 54.276 52.037 -0.027 0.000 0.624 138 A CB -0.788 18.255 19.000 0.071 0.000 0.822 138 A HN 0.587 nan 8.150 nan 0.000 0.444 139 N N 0.390 119.089 118.700 -0.001 0.000 2.043 139 N HA -0.167 4.574 4.740 0.001 0.000 0.193 139 N C 1.935 177.470 175.510 0.042 0.000 1.037 139 N CA 1.810 54.876 53.050 0.027 0.000 0.851 139 N CB -0.712 37.782 38.487 0.010 0.000 1.027 139 N HN 0.481 nan 8.380 nan 0.000 0.422 140 A N 1.125 123.934 122.820 -0.019 0.000 1.908 140 A HA -0.076 4.245 4.320 0.001 0.000 0.218 140 A C 2.398 180.018 177.584 0.060 0.000 1.181 140 A CA 1.035 53.086 52.037 0.023 0.000 0.627 140 A CB -0.753 18.271 19.000 0.040 0.000 0.818 140 A HN 0.255 nan 8.150 nan 0.000 0.445 141 L N -1.254 119.901 121.223 -0.114 0.000 2.217 141 L HA -0.097 4.244 4.340 0.001 0.000 0.211 141 L C 2.745 179.749 176.870 0.223 0.000 1.107 141 L CA 0.827 55.563 54.840 -0.173 0.000 0.783 141 L CB -0.247 41.232 42.059 -0.966 0.000 0.919 141 L HN 0.441 nan 8.230 nan 0.000 0.442 142 A N -2.044 120.911 122.820 0.225 0.000 2.195 142 A HA -0.119 4.201 4.320 0.001 0.000 0.210 142 A C 2.092 179.863 177.584 0.312 0.000 1.165 142 A CA 0.188 52.325 52.037 0.167 0.000 0.806 142 A CB -0.659 18.342 19.000 0.001 0.000 0.847 142 A HN 0.410 nan 8.150 nan 0.000 0.482 143 H N 0.292 119.483 119.070 0.201 0.000 2.421 143 H HA -0.021 4.535 4.556 0.001 0.000 0.298 143 H C 0.695 176.150 175.328 0.212 0.000 1.087 143 H CA 1.279 57.428 56.048 0.168 0.000 1.330 143 H CB 0.295 30.125 29.762 0.112 0.000 1.388 143 H HN 0.187 nan 8.280 nan 0.000 0.526 144 K N 0.486 121.022 120.400 0.226 0.000 2.404 144 K HA 0.014 4.334 4.320 0.001 0.000 0.194 144 K C -0.199 176.521 176.600 0.199 0.000 1.023 144 K CA -0.174 56.192 56.287 0.133 0.000 1.094 144 K CB -0.435 32.146 32.500 0.135 0.000 0.841 144 K HN 0.302 nan 8.250 nan 0.000 0.523 145 Y N 1.471 121.832 120.300 0.100 0.000 2.550 145 Y HA -0.059 4.491 4.550 0.001 0.000 0.343 145 Y C 1.232 177.196 175.900 0.107 0.000 1.245 145 Y CA 0.451 58.596 58.100 0.074 0.000 1.462 145 Y CB 0.423 38.916 38.460 0.055 0.000 1.340 145 Y HN 0.322 nan 8.280 nan 0.000 0.604 146 H N 0.000 119.142 119.070 0.121 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 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