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 2w6v_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.979 176.094 -0.191 0.000 1.182 1 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 H N -0.536 118.510 119.070 -0.040 0.000 3.049 2 H HA 0.478 5.041 4.556 0.011 0.000 0.212 2 H C 0.336 175.638 175.328 -0.043 0.000 0.894 2 H CA 0.463 56.488 56.048 -0.038 0.000 0.968 2 H CB 0.553 30.293 29.762 -0.038 0.000 1.271 2 H HN 0.280 nan 8.280 nan 0.000 0.531 3 L N 3.032 124.299 121.223 0.072 0.000 2.326 3 L HA 0.202 4.548 4.340 0.011 0.000 0.278 3 L C 0.994 177.858 176.870 -0.009 0.000 1.092 3 L CA -0.343 54.500 54.840 0.006 0.000 0.810 3 L CB 1.430 43.463 42.059 -0.043 0.000 1.153 3 L HN 0.200 nan 8.230 nan 0.000 0.439 4 T N -0.413 114.132 114.554 -0.014 0.000 2.788 4 T HA 0.229 4.585 4.350 0.011 0.000 0.287 4 T C -1.876 172.807 174.700 -0.029 0.000 1.007 4 T CA -1.578 60.510 62.100 -0.019 0.000 1.005 4 T CB 1.092 69.951 68.868 -0.015 0.000 1.012 4 T HN 0.326 nan 8.240 nan 0.000 0.530 5 P HA -0.148 nan 4.420 nan 0.000 0.214 5 P C 1.504 178.787 177.300 -0.028 0.000 1.163 5 P CA 1.609 64.692 63.100 -0.028 0.000 0.889 5 P CB -0.110 31.576 31.700 -0.022 0.000 0.790 6 E N 0.366 120.552 120.200 -0.023 0.000 2.070 6 E HA -0.249 4.108 4.350 0.011 0.000 0.197 6 E C 1.890 178.472 176.600 -0.030 0.000 1.004 6 E CA 1.353 57.740 56.400 -0.022 0.000 0.805 6 E CB -1.082 28.607 29.700 -0.018 0.000 0.744 6 E HN 0.352 nan 8.360 nan 0.000 0.451 7 E N 1.133 121.310 120.200 -0.038 0.000 2.047 7 E HA -0.135 4.221 4.350 0.011 0.000 0.191 7 E C 2.137 178.687 176.600 -0.082 0.000 0.987 7 E CA 1.012 57.378 56.400 -0.057 0.000 0.799 7 E CB -0.046 29.620 29.700 -0.056 0.000 0.752 7 E HN 0.212 nan 8.360 nan 0.000 0.449 8 K N 0.555 120.910 120.400 -0.076 0.000 2.063 8 K HA -0.149 4.178 4.320 0.011 0.000 0.208 8 K C 2.461 179.020 176.600 -0.068 0.000 1.048 8 K CA 1.345 57.578 56.287 -0.090 0.000 0.928 8 K CB -0.268 32.186 32.500 -0.076 0.000 0.713 8 K HN -0.017 nan 8.250 nan 0.000 0.442 9 S N 0.706 116.380 115.700 -0.042 0.000 2.368 9 S HA -0.149 4.328 4.470 0.011 0.000 0.225 9 S C 2.104 176.703 174.600 -0.002 0.000 1.030 9 S CA 1.264 59.452 58.200 -0.019 0.000 0.999 9 S CB -0.164 63.028 63.200 -0.013 0.000 0.844 9 S HN 0.350 nan 8.310 nan 0.000 0.459 10 A N 0.895 123.710 122.820 -0.008 0.000 1.902 10 A HA 0.012 4.339 4.320 0.011 0.000 0.217 10 A C 2.380 180.006 177.584 0.069 0.000 1.181 10 A CA 1.795 53.847 52.037 0.024 0.000 0.623 10 A CB -1.119 17.887 19.000 0.009 0.000 0.818 10 A HN 0.471 nan 8.150 nan 0.000 0.443 11 V N 0.624 120.509 119.914 -0.049 0.000 2.261 11 V HA -0.265 3.861 4.120 0.011 0.000 0.246 11 V C 3.040 179.190 176.094 0.093 0.000 1.047 11 V CA 2.599 64.802 62.300 -0.160 0.000 1.015 11 V CB -1.447 30.117 31.823 -0.432 0.000 0.642 11 V HN 0.841 nan 8.190 nan 0.000 0.446 12 T N -1.209 113.371 114.554 0.044 0.000 2.821 12 T HA -0.066 4.291 4.350 0.011 0.000 0.267 12 T C 1.918 176.715 174.700 0.162 0.000 1.046 12 T CA 1.333 63.499 62.100 0.110 0.000 1.139 12 T CB -0.430 68.462 68.868 0.040 0.000 0.871 12 T HN 0.457 nan 8.240 nan 0.000 0.454 13 A N 1.651 124.540 122.820 0.114 0.000 1.877 13 A HA 0.141 4.467 4.320 0.011 0.000 0.216 13 A C 2.318 179.963 177.584 0.102 0.000 1.186 13 A CA 1.510 53.602 52.037 0.092 0.000 0.620 13 A CB -0.955 18.079 19.000 0.057 0.000 0.822 13 A HN 0.450 nan 8.150 nan 0.000 0.443 14 L N -1.236 120.070 121.223 0.139 0.000 2.046 14 L HA -0.117 4.229 4.340 0.011 0.000 0.208 14 L C 2.254 179.187 176.870 0.104 0.000 1.077 14 L CA 1.808 56.666 54.840 0.030 0.000 0.747 14 L CB -0.607 41.514 42.059 0.104 0.000 0.896 14 L HN 0.675 nan 8.230 nan 0.000 0.432 15 W N 0.338 121.715 121.300 0.128 0.000 2.425 15 W HA -0.111 4.555 4.660 0.010 0.000 0.277 15 W C 1.996 178.585 176.519 0.117 0.000 1.231 15 W CA 1.142 58.587 57.345 0.165 0.000 1.248 15 W CB -0.341 29.247 29.460 0.213 0.000 1.117 15 W HN 0.405 nan 8.180 nan 0.000 0.568 16 G N 1.026 109.941 108.800 0.192 0.000 2.507 16 G HA2 -0.327 3.640 3.960 0.011 0.000 0.221 16 G HA3 -0.327 3.640 3.960 0.011 0.000 0.221 16 G C 1.456 176.378 174.900 0.036 0.000 1.119 16 G CA 1.025 46.181 45.100 0.094 0.000 0.751 16 G HN 0.305 nan 8.290 nan 0.000 0.574 17 K N -0.447 119.979 120.400 0.043 0.000 2.393 17 K HA 0.232 4.559 4.320 0.011 0.000 0.193 17 K C 0.044 176.731 176.600 0.145 0.000 1.026 17 K CA -0.277 56.092 56.287 0.136 0.000 1.064 17 K CB 0.950 33.620 32.500 0.282 0.000 0.833 17 K HN 0.134 nan 8.250 nan 0.000 0.521 18 V N 3.258 123.111 119.914 -0.102 0.000 2.408 18 V HA 0.014 4.140 4.120 0.011 0.000 0.267 18 V C 0.137 176.036 176.094 -0.326 0.000 1.047 18 V CA -0.824 61.303 62.300 -0.289 0.000 0.937 18 V CB 0.805 32.066 31.823 -0.937 0.000 0.999 18 V HN 0.265 nan 8.190 nan 0.000 0.472 19 N N 5.153 123.712 118.700 -0.234 0.000 2.406 19 N HA 0.035 4.782 4.740 0.011 0.000 0.269 19 N C 0.937 176.320 175.510 -0.211 0.000 1.210 19 N CA 0.159 53.094 53.050 -0.191 0.000 0.966 19 N CB 1.504 39.891 38.487 -0.167 0.000 1.293 19 N HN 0.428 nan 8.380 nan 0.000 0.491 20 V N 3.236 123.045 119.914 -0.174 0.000 2.407 20 V HA -0.229 3.897 4.120 0.011 0.000 0.248 20 V C 1.493 177.568 176.094 -0.031 0.000 1.055 20 V CA 1.602 63.849 62.300 -0.088 0.000 1.049 20 V CB -0.321 31.547 31.823 0.075 0.000 0.662 20 V HN 0.555 nan 8.190 nan 0.000 0.455 21 D N -0.215 120.164 120.400 -0.034 0.000 2.084 21 D HA -0.136 4.511 4.640 0.011 0.000 0.194 21 D C 2.315 178.581 176.300 -0.057 0.000 0.990 21 D CA 1.172 55.157 54.000 -0.026 0.000 0.826 21 D CB -0.222 40.564 40.800 -0.023 0.000 0.971 21 D HN 0.386 nan 8.370 nan 0.000 0.453 22 E N 0.302 120.443 120.200 -0.098 0.000 2.107 22 E HA -0.059 4.298 4.350 0.011 0.000 0.191 22 E C 2.437 178.942 176.600 -0.158 0.000 0.982 22 E CA 0.238 56.561 56.400 -0.129 0.000 0.809 22 E CB -0.280 29.322 29.700 -0.164 0.000 0.756 22 E HN 0.147 nan 8.360 nan 0.000 0.459 23 V N 1.009 120.809 119.914 -0.192 0.000 2.358 23 V HA -0.167 3.959 4.120 0.011 0.000 0.246 23 V C 2.388 178.422 176.094 -0.100 0.000 1.047 23 V CA 1.920 64.108 62.300 -0.187 0.000 1.035 23 V CB -1.019 30.666 31.823 -0.230 0.000 0.658 23 V HN 0.313 nan 8.190 nan 0.000 0.452 24 G N 0.199 108.965 108.800 -0.057 0.000 2.446 24 G HA2 -0.177 3.790 3.960 0.011 0.000 0.217 24 G HA3 -0.177 3.790 3.960 0.011 0.000 0.217 24 G C 1.647 176.529 174.900 -0.030 0.000 1.168 24 G CA 0.972 46.060 45.100 -0.020 0.000 0.771 24 G HN 0.574 nan 8.290 nan 0.000 0.551 25 G N 0.537 109.315 108.800 -0.037 0.000 2.418 25 G HA2 -0.168 3.798 3.960 0.011 0.000 0.217 25 G HA3 -0.168 3.798 3.960 0.011 0.000 0.217 25 G C 1.627 176.499 174.900 -0.047 0.000 1.158 25 G CA 1.400 46.480 45.100 -0.033 0.000 0.771 25 G HN 0.512 nan 8.290 nan 0.000 0.545 26 E N 0.914 121.075 120.200 -0.066 0.000 2.047 26 E HA 0.061 4.417 4.350 0.011 0.000 0.191 26 E C 2.692 179.256 176.600 -0.060 0.000 0.987 26 E CA 1.497 57.857 56.400 -0.067 0.000 0.799 26 E CB -0.550 29.096 29.700 -0.090 0.000 0.752 26 E HN 0.270 nan 8.360 nan 0.000 0.449 27 A N 0.526 123.310 122.820 -0.061 0.000 1.858 27 A HA -0.136 4.190 4.320 0.011 0.000 0.216 27 A C 2.236 179.795 177.584 -0.042 0.000 1.190 27 A CA 1.579 53.584 52.037 -0.053 0.000 0.617 27 A CB -0.979 17.984 19.000 -0.062 0.000 0.827 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 L N 0.150 121.349 121.223 -0.039 0.000 2.042 28 L HA -0.061 4.286 4.340 0.011 0.000 0.210 28 L C 2.461 179.285 176.870 -0.077 0.000 1.076 28 L CA 2.330 57.143 54.840 -0.046 0.000 0.749 28 L CB -1.063 40.975 42.059 -0.035 0.000 0.893 28 L HN 0.339 nan 8.230 nan 0.000 0.432 29 G N -0.994 107.766 108.800 -0.067 0.000 2.446 29 G HA2 -0.272 3.694 3.960 0.011 0.000 0.217 29 G HA3 -0.272 3.694 3.960 0.011 0.000 0.217 29 G C 1.765 176.618 174.900 -0.078 0.000 1.168 29 G CA 0.783 45.841 45.100 -0.070 0.000 0.771 29 G HN 0.373 nan 8.290 nan 0.000 0.551 30 R N -0.598 119.858 120.500 -0.074 0.000 2.096 30 R HA 0.001 4.348 4.340 0.011 0.000 0.235 30 R C 2.509 178.746 176.300 -0.105 0.000 1.127 30 R CA 1.029 57.073 56.100 -0.094 0.000 0.968 30 R CB -0.528 29.720 30.300 -0.087 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 0.878 122.070 121.223 -0.051 0.000 2.013 31 L HA -0.191 4.156 4.340 0.011 0.000 0.212 31 L C 1.812 178.648 176.870 -0.056 0.000 1.073 31 L CA 1.735 56.581 54.840 0.009 0.000 0.753 31 L CB -0.311 41.774 42.059 0.043 0.000 0.890 31 L HN 0.065 nan 8.230 nan 0.000 0.432 32 L N -1.705 119.469 121.223 -0.082 0.000 2.291 32 L HA -0.069 4.278 4.340 0.011 0.000 0.214 32 L C 2.239 179.041 176.870 -0.114 0.000 1.120 32 L CA 0.948 55.736 54.840 -0.087 0.000 0.799 32 L CB -0.701 41.304 42.059 -0.090 0.000 0.925 32 L HN 0.091 nan 8.230 nan 0.000 0.446 33 V N -1.946 117.888 119.914 -0.134 0.000 2.379 33 V HA -0.121 4.006 4.120 0.011 0.000 0.243 33 V C 2.255 178.212 176.094 -0.228 0.000 1.035 33 V CA 1.045 63.259 62.300 -0.144 0.000 1.035 33 V CB -0.044 31.706 31.823 -0.122 0.000 0.673 33 V HN 0.157 nan 8.190 nan 0.000 0.457 34 V N -1.178 118.528 119.914 -0.347 0.000 2.453 34 V HA -0.127 3.999 4.120 0.011 0.000 0.247 34 V C 0.728 176.285 176.094 -0.895 0.000 1.048 34 V CA 1.395 63.324 62.300 -0.618 0.000 1.049 34 V CB -0.573 30.783 31.823 -0.779 0.000 0.672 34 V HN 0.634 nan 8.190 nan 0.000 0.457 35 Y N 0.137 120.168 120.300 -0.449 0.000 2.748 35 Y HA 0.399 4.955 4.550 0.011 0.000 0.359 35 Y C -1.784 173.559 175.900 -0.929 0.000 1.030 35 Y CA -2.845 54.621 58.100 -1.057 0.000 1.169 35 Y CB 0.441 38.158 38.460 -1.238 0.000 1.127 35 Y HN 0.129 nan 8.280 nan 0.000 0.644 36 P HA -0.159 nan 4.420 nan 0.000 0.225 36 P C 1.044 178.347 177.300 0.005 0.000 1.148 36 P CA 1.242 64.273 63.100 -0.114 0.000 0.779 36 P CB -0.055 31.647 31.700 0.003 0.000 0.780 37 W N 1.034 122.383 121.300 0.081 0.000 2.465 37 W HA -0.091 4.575 4.660 0.010 0.000 0.268 37 W C 1.678 178.215 176.519 0.029 0.000 1.242 37 W CA 1.498 58.862 57.345 0.032 0.000 1.248 37 W CB -2.455 27.019 29.460 0.024 0.000 1.118 37 W HN -0.058 nan 8.180 nan 0.000 0.587 38 T N -1.240 113.231 114.554 -0.138 0.000 2.977 38 T HA -0.217 4.140 4.350 0.011 0.000 0.271 38 T C 1.497 176.341 174.700 0.241 0.000 1.105 38 T CA 1.578 63.745 62.100 0.112 0.000 1.116 38 T CB -0.612 68.312 68.868 0.093 0.000 0.878 38 T HN 0.494 nan 8.240 nan 0.000 0.509 39 Q N 1.071 120.951 119.800 0.134 0.000 2.364 39 Q HA -0.109 4.238 4.340 0.011 0.000 0.209 39 Q C 2.507 178.526 176.000 0.031 0.000 0.977 39 Q CA 1.158 57.067 55.803 0.177 0.000 0.885 39 Q CB -0.390 28.402 28.738 0.089 0.000 0.941 39 Q HN 0.781 nan 8.270 nan 0.000 0.464 40 R N 0.153 120.546 120.500 -0.177 0.000 2.170 40 R HA -0.165 4.182 4.340 0.011 0.000 0.242 40 R C 0.884 176.814 176.300 -0.618 0.000 1.145 40 R CA 1.516 57.363 56.100 -0.421 0.000 0.984 40 R CB -0.429 29.518 30.300 -0.588 0.000 0.869 40 R HN 0.198 nan 8.270 nan 0.000 0.455 41 F N -0.337 119.411 119.950 -0.337 0.000 2.797 41 F HA 0.243 4.775 4.527 0.009 0.000 0.302 41 F C 0.283 175.346 175.800 -1.228 0.000 1.130 41 F CA -0.051 57.470 58.000 -0.799 0.000 1.387 41 F CB 0.307 38.698 39.000 -1.015 0.000 1.107 41 F HN -0.105 nan 8.300 nan 0.000 0.577 42 F N -0.707 119.119 119.950 -0.206 0.000 2.790 42 F HA 0.283 4.816 4.527 0.011 0.000 0.371 42 F C 1.354 177.048 175.800 -0.177 0.000 1.293 42 F CA -0.786 56.935 58.000 -0.465 0.000 1.205 42 F CB -0.252 38.322 39.000 -0.710 0.000 1.047 42 F HN -0.193 nan 8.300 nan 0.000 0.510 43 E N 0.358 120.551 120.200 -0.012 0.000 2.171 43 E HA -0.187 4.169 4.350 0.011 0.000 0.197 43 E C 2.051 178.726 176.600 0.124 0.000 0.997 43 E CA 1.761 58.188 56.400 0.045 0.000 0.810 43 E CB -0.121 29.580 29.700 0.001 0.000 0.738 43 E HN 0.426 nan 8.360 nan 0.000 0.467 44 S N -0.616 115.201 115.700 0.196 0.000 2.575 44 S HA 0.061 4.537 4.470 0.011 0.000 0.215 44 S C 1.207 176.026 174.600 0.365 0.000 0.966 44 S CA -0.330 58.015 58.200 0.242 0.000 0.911 44 S CB -0.208 63.121 63.200 0.215 0.000 0.780 44 S HN -0.019 nan 8.310 nan 0.000 0.514 45 F N 2.884 122.892 119.950 0.097 0.000 2.811 45 F HA 0.413 4.945 4.527 0.008 0.000 0.301 45 F C 1.842 177.671 175.800 0.048 0.000 1.151 45 F CA -0.318 57.733 58.000 0.084 0.000 1.412 45 F CB -0.463 38.604 39.000 0.112 0.000 1.113 45 F HN 0.507 nan 8.300 nan 0.000 0.579 46 G N 0.035 108.951 108.800 0.194 0.000 2.484 46 G HA2 -0.256 3.711 3.960 0.011 0.000 0.225 46 G HA3 -0.256 3.711 3.960 0.011 0.000 0.225 46 G C -0.714 174.243 174.900 0.096 0.000 1.250 46 G CA -0.397 44.766 45.100 0.105 0.000 0.926 46 G HN 0.143 nan 8.290 nan 0.000 0.581 47 D N 1.050 121.487 120.400 0.062 0.000 2.382 47 D HA 0.395 5.042 4.640 0.011 0.000 0.259 47 D C 1.215 177.545 176.300 0.051 0.000 1.224 47 D CA 0.194 54.222 54.000 0.047 0.000 0.894 47 D CB 0.104 40.920 40.800 0.028 0.000 1.127 47 D HN 0.472 nan 8.370 nan 0.000 0.487 48 L N 3.016 124.269 121.223 0.050 0.000 3.289 48 L HA 0.083 4.430 4.340 0.011 0.000 0.291 48 L C 1.733 178.617 176.870 0.022 0.000 1.279 48 L CA -0.172 54.692 54.840 0.039 0.000 1.025 48 L CB 0.227 42.320 42.059 0.055 0.000 1.413 48 L HN 0.326 nan 8.230 nan 0.000 0.593 49 S N -1.539 114.173 115.700 0.019 0.000 2.470 49 S HA 0.016 4.492 4.470 0.011 0.000 0.225 49 S C 0.976 175.580 174.600 0.005 0.000 1.006 49 S CA 0.582 58.790 58.200 0.014 0.000 0.934 49 S CB -0.190 63.019 63.200 0.014 0.000 0.778 49 S HN 0.466 nan 8.310 nan 0.000 0.517 50 T N -3.041 111.513 114.554 -0.000 0.000 2.883 50 T HA 0.581 4.938 4.350 0.011 0.000 0.301 50 T C -2.819 171.871 174.700 -0.016 0.000 1.158 50 T CA -1.700 60.395 62.100 -0.008 0.000 1.007 50 T CB 1.525 70.389 68.868 -0.007 0.000 1.186 50 T HN -0.242 nan 8.240 nan 0.000 0.499 51 P HA -0.063 nan 4.420 nan 0.000 0.216 51 P C 0.862 178.145 177.300 -0.029 0.000 1.153 51 P CA 1.151 64.230 63.100 -0.035 0.000 0.858 51 P CB -0.010 31.664 31.700 -0.043 0.000 0.789 52 D N -0.947 119.439 120.400 -0.022 0.000 2.144 52 D HA -0.118 4.529 4.640 0.011 0.000 0.199 52 D C 2.016 178.308 176.300 -0.015 0.000 0.984 52 D CA 1.544 55.533 54.000 -0.019 0.000 0.834 52 D CB -0.831 39.960 40.800 -0.015 0.000 0.955 52 D HN 0.058 nan 8.370 nan 0.000 0.465 53 A N 0.358 123.172 122.820 -0.010 0.000 1.873 53 A HA -0.126 4.201 4.320 0.011 0.000 0.215 53 A C 2.503 180.086 177.584 -0.002 0.000 1.186 53 A CA 1.204 53.239 52.037 -0.003 0.000 0.616 53 A CB -0.773 18.228 19.000 0.003 0.000 0.823 53 A HN 0.135 nan 8.150 nan 0.000 0.442 54 V N 0.206 120.116 119.914 -0.008 0.000 2.255 54 V HA -0.307 3.820 4.120 0.011 0.000 0.247 54 V C 2.711 178.795 176.094 -0.018 0.000 1.051 54 V CA 2.157 64.451 62.300 -0.011 0.000 1.018 54 V CB -0.685 31.122 31.823 -0.028 0.000 0.641 54 V HN 0.517 nan 8.190 nan 0.000 0.445 55 M N 0.434 120.019 119.600 -0.025 0.000 2.175 55 M HA -0.029 4.457 4.480 0.011 0.000 0.264 55 M C 2.157 178.443 176.300 -0.023 0.000 1.063 55 M CA 1.953 57.235 55.300 -0.029 0.000 1.119 55 M CB -1.681 30.900 32.600 -0.032 0.000 1.377 55 M HN 0.447 nan 8.290 nan 0.000 0.415 56 G N 0.176 108.965 108.800 -0.018 0.000 2.985 56 G HA2 -0.093 3.873 3.960 0.011 0.000 0.209 56 G HA3 -0.093 3.873 3.960 0.011 0.000 0.209 56 G C 0.652 175.543 174.900 -0.015 0.000 1.165 56 G CA -0.234 44.856 45.100 -0.017 0.000 0.776 56 G HN 0.400 nan 8.290 nan 0.000 0.541 57 N N 1.341 120.036 118.700 -0.009 0.000 2.438 57 N HA 0.091 4.838 4.740 0.011 0.000 0.267 57 N C -1.431 174.065 175.510 -0.023 0.000 1.222 57 N CA -1.416 51.631 53.050 -0.005 0.000 0.930 57 N CB 1.936 40.436 38.487 0.022 0.000 1.083 57 N HN -0.068 nan 8.380 nan 0.000 0.476 58 P HA -0.106 nan 4.420 nan 0.000 0.218 58 P C 0.867 178.111 177.300 -0.093 0.000 1.149 58 P CA 1.364 64.432 63.100 -0.054 0.000 0.817 58 P CB 0.387 32.055 31.700 -0.053 0.000 0.785 59 K N -0.528 119.772 120.400 -0.167 0.000 2.097 59 K HA -0.046 4.280 4.320 0.011 0.000 0.205 59 K C 1.990 178.436 176.600 -0.255 0.000 1.050 59 K CA 1.070 57.116 56.287 -0.401 0.000 0.938 59 K CB -0.751 31.283 32.500 -0.778 0.000 0.718 59 K HN 0.011 nan 8.250 nan 0.000 0.442 60 V N 2.081 121.999 119.914 0.006 0.000 2.295 60 V HA -0.273 3.853 4.120 0.011 0.000 0.246 60 V C 2.098 178.236 176.094 0.074 0.000 1.049 60 V CA 1.766 64.144 62.300 0.131 0.000 1.024 60 V CB -0.394 31.465 31.823 0.060 0.000 0.648 60 V HN 0.305 nan 8.190 nan 0.000 0.447 61 K N 0.222 120.632 120.400 0.016 0.000 2.057 61 K HA -0.130 4.197 4.320 0.011 0.000 0.207 61 K C 2.335 178.948 176.600 0.022 0.000 1.049 61 K CA 1.487 57.777 56.287 0.005 0.000 0.931 61 K CB -0.452 32.038 32.500 -0.016 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N 1.019 123.848 122.820 0.016 0.000 1.877 62 A HA -0.233 4.093 4.320 0.011 0.000 0.216 62 A C 2.000 179.651 177.584 0.112 0.000 1.186 62 A CA 1.895 53.952 52.037 0.033 0.000 0.620 62 A CB -0.766 18.226 19.000 -0.014 0.000 0.822 62 A HN 0.363 nan 8.150 nan 0.000 0.443 63 H N -0.517 118.596 119.070 0.073 0.000 2.395 63 H HA 0.053 4.615 4.556 0.012 0.000 0.299 63 H C 2.169 177.590 175.328 0.154 0.000 1.070 63 H CA 1.504 57.666 56.048 0.190 0.000 1.356 63 H CB -0.556 29.462 29.762 0.428 0.000 1.401 63 H HN 0.350 nan 8.280 nan 0.000 0.524 64 G N 0.726 109.582 108.800 0.094 0.000 2.476 64 G HA2 -0.374 3.592 3.960 0.011 0.000 0.218 64 G HA3 -0.374 3.592 3.960 0.011 0.000 0.218 64 G C 1.711 176.609 174.900 -0.002 0.000 1.164 64 G CA 0.977 46.084 45.100 0.011 0.000 0.768 64 G HN 0.476 nan 8.290 nan 0.000 0.560 65 K N 0.656 121.065 120.400 0.015 0.000 2.063 65 K HA -0.139 4.188 4.320 0.011 0.000 0.208 65 K C 2.464 179.088 176.600 0.040 0.000 1.048 65 K CA 1.572 57.876 56.287 0.028 0.000 0.928 65 K CB -0.214 32.302 32.500 0.026 0.000 0.713 65 K HN 0.272 nan 8.250 nan 0.000 0.442 66 K N 0.265 120.671 120.400 0.011 0.000 2.026 66 K HA -0.101 4.225 4.320 0.011 0.000 0.208 66 K C 2.130 178.739 176.600 0.014 0.000 1.048 66 K CA 1.541 57.837 56.287 0.016 0.000 0.929 66 K CB -0.146 32.361 32.500 0.013 0.000 0.713 66 K HN -0.016 nan 8.250 nan 0.000 0.439 67 V N 1.608 121.470 119.914 -0.087 0.000 2.255 67 V HA -0.247 3.880 4.120 0.011 0.000 0.247 67 V C 2.213 178.382 176.094 0.126 0.000 1.051 67 V CA 1.604 63.900 62.300 -0.007 0.000 1.018 67 V CB -0.389 31.399 31.823 -0.058 0.000 0.641 67 V HN 0.234 nan 8.190 nan 0.000 0.445 68 L N 0.861 122.161 121.223 0.128 0.000 2.217 68 L HA 0.067 4.414 4.340 0.011 0.000 0.211 68 L C 2.307 179.401 176.870 0.374 0.000 1.107 68 L CA 1.898 56.891 54.840 0.255 0.000 0.783 68 L CB -1.136 41.039 42.059 0.194 0.000 0.919 68 L HN 0.303 nan 8.230 nan 0.000 0.442 69 G N -1.037 107.912 108.800 0.247 0.000 2.446 69 G HA2 -0.294 3.673 3.960 0.011 0.000 0.217 69 G HA3 -0.294 3.673 3.960 0.011 0.000 0.217 69 G C 1.629 176.674 174.900 0.242 0.000 1.168 69 G CA 0.776 46.014 45.100 0.230 0.000 0.771 69 G HN 0.540 nan 8.290 nan 0.000 0.551 70 A N 0.251 123.211 122.820 0.235 0.000 1.902 70 A HA 0.079 4.405 4.320 0.011 0.000 0.217 70 A C 2.180 179.987 177.584 0.372 0.000 1.181 70 A CA 1.574 53.766 52.037 0.259 0.000 0.623 70 A CB -0.571 18.592 19.000 0.272 0.000 0.818 70 A HN 0.403 nan 8.150 nan 0.000 0.443 71 F N 0.949 121.037 119.950 0.230 0.000 2.095 71 F HA -0.205 4.328 4.527 0.010 0.000 0.298 71 F C 2.758 178.616 175.800 0.097 0.000 1.104 71 F CA 2.024 60.127 58.000 0.173 0.000 1.232 71 F CB -0.450 38.599 39.000 0.081 0.000 0.987 71 F HN 0.247 nan 8.300 nan 0.000 0.475 72 S N -0.014 115.869 115.700 0.305 0.000 2.359 72 S HA -0.224 4.253 4.470 0.011 0.000 0.224 72 S C 1.849 176.462 174.600 0.021 0.000 1.035 72 S CA 1.837 60.157 58.200 0.200 0.000 1.018 72 S CB -0.694 62.888 63.200 0.636 0.000 0.876 72 S HN 0.508 nan 8.310 nan 0.000 0.448 73 D N 0.864 121.316 120.400 0.087 0.000 2.123 73 D HA -0.064 4.582 4.640 0.011 0.000 0.196 73 D C 2.086 178.378 176.300 -0.013 0.000 0.992 73 D CA 1.361 55.385 54.000 0.040 0.000 0.833 73 D CB -1.109 39.714 40.800 0.038 0.000 0.954 73 D HN 0.568 nan 8.370 nan 0.000 0.455 74 G N 0.702 109.457 108.800 -0.076 0.000 2.448 74 G HA2 -0.174 3.792 3.960 0.011 0.000 0.219 74 G HA3 -0.174 3.792 3.960 0.011 0.000 0.219 74 G C 1.679 176.483 174.900 -0.160 0.000 1.127 74 G CA 0.114 45.145 45.100 -0.114 0.000 0.766 74 G HN 0.279 nan 8.290 nan 0.000 0.552 75 L N 0.462 121.485 121.223 -0.333 0.000 2.362 75 L HA 0.024 4.370 4.340 0.011 0.000 0.219 75 L C 2.999 179.696 176.870 -0.287 0.000 1.134 75 L CA 0.632 55.229 54.840 -0.404 0.000 0.807 75 L CB -0.232 41.458 42.059 -0.615 0.000 0.927 75 L HN 0.303 nan 8.230 nan 0.000 0.447 76 A N -1.248 121.404 122.820 -0.279 0.000 2.238 76 A HA -0.052 4.275 4.320 0.011 0.000 0.208 76 A C 0.619 177.792 177.584 -0.686 0.000 1.177 76 A CA 0.523 52.289 52.037 -0.452 0.000 0.804 76 A CB -0.545 18.153 19.000 -0.505 0.000 0.823 76 A HN 0.529 nan 8.150 nan 0.000 0.482 77 H N -1.419 117.561 119.070 -0.149 0.000 2.790 77 H HA 0.342 4.905 4.556 0.011 0.000 0.232 77 H C 0.783 176.039 175.328 -0.121 0.000 1.313 77 H CA -0.375 55.593 56.048 -0.133 0.000 1.011 77 H CB 0.130 29.795 29.762 -0.163 0.000 2.105 77 H HN 0.230 nan 8.280 nan 0.000 0.580 78 L N -0.003 121.179 121.223 -0.069 0.000 2.261 78 L HA -0.155 4.191 4.340 0.011 0.000 0.216 78 L C 1.044 177.892 176.870 -0.036 0.000 1.114 78 L CA 1.197 55.993 54.840 -0.073 0.000 0.777 78 L CB 0.089 42.078 42.059 -0.116 0.000 0.910 78 L HN 0.420 nan 8.230 nan 0.000 0.440 79 D N -0.761 119.624 120.400 -0.026 0.000 2.349 79 D HA 0.002 4.649 4.640 0.011 0.000 0.215 79 D C 0.676 176.968 176.300 -0.013 0.000 1.016 79 D CA 0.576 54.564 54.000 -0.020 0.000 0.870 79 D CB 0.154 40.940 40.800 -0.024 0.000 0.917 79 D HN 0.267 nan 8.370 nan 0.000 0.524 80 N N 0.514 119.212 118.700 -0.003 0.000 2.622 80 N HA 0.153 4.899 4.740 0.011 0.000 0.304 80 N C 1.248 176.744 175.510 -0.023 0.000 1.844 80 N CA 0.011 53.050 53.050 -0.019 0.000 0.886 80 N CB 1.182 39.653 38.487 -0.027 0.000 1.366 80 N HN 0.075 nan 8.380 nan 0.000 0.491 81 L N 0.443 121.673 121.223 0.012 0.000 2.046 81 L HA -0.134 4.213 4.340 0.011 0.000 0.208 81 L C 2.306 179.247 176.870 0.118 0.000 1.077 81 L CA 1.360 56.258 54.840 0.096 0.000 0.747 81 L CB -0.145 41.978 42.059 0.107 0.000 0.896 81 L HN 0.135 nan 8.230 nan 0.000 0.432 82 K N 0.033 120.445 120.400 0.020 0.000 2.009 82 K HA -0.169 4.157 4.320 0.011 0.000 0.210 82 K C 2.124 178.738 176.600 0.024 0.000 1.049 82 K CA 1.569 57.852 56.287 -0.007 0.000 0.929 82 K CB -0.602 31.790 32.500 -0.179 0.000 0.714 82 K HN 0.420 nan 8.250 nan 0.000 0.440 83 G N 0.547 109.330 108.800 -0.028 0.000 2.418 83 G HA2 -0.236 3.730 3.960 0.011 0.000 0.217 83 G HA3 -0.236 3.730 3.960 0.011 0.000 0.217 83 G C 1.486 176.310 174.900 -0.127 0.000 1.158 83 G CA 1.329 46.396 45.100 -0.056 0.000 0.771 83 G HN 0.241 nan 8.290 nan 0.000 0.545 84 T N 0.771 115.197 114.554 -0.214 0.000 2.788 84 T HA -0.043 4.314 4.350 0.011 0.000 0.268 84 T C 1.601 175.963 174.700 -0.564 0.000 1.044 84 T CA 0.850 62.673 62.100 -0.460 0.000 1.139 84 T CB -0.245 68.259 68.868 -0.607 0.000 0.867 84 T HN 0.250 nan 8.240 nan 0.000 0.454 85 F N 0.600 120.505 119.950 -0.075 0.000 2.664 85 F HA 0.536 5.069 4.527 0.010 0.000 0.303 85 F C 2.025 177.818 175.800 -0.012 0.000 1.092 85 F CA -0.723 57.242 58.000 -0.058 0.000 1.305 85 F CB -0.472 38.469 39.000 -0.098 0.000 1.054 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.019 122.901 122.820 0.104 0.000 1.883 86 A HA -0.188 4.138 4.320 0.011 0.000 0.217 86 A C 2.332 179.976 177.584 0.100 0.000 1.186 86 A CA 2.532 54.640 52.037 0.118 0.000 0.624 86 A CB -1.130 17.917 19.000 0.079 0.000 0.822 86 A HN 0.294 nan 8.150 nan 0.000 0.444 87 T N 0.471 115.062 114.554 0.061 0.000 2.708 87 T HA -0.092 4.265 4.350 0.011 0.000 0.266 87 T C 1.811 176.573 174.700 0.102 0.000 1.037 87 T CA 1.501 63.634 62.100 0.055 0.000 1.146 87 T CB -0.397 68.483 68.868 0.020 0.000 0.865 87 T HN 0.360 nan 8.240 nan 0.000 0.435 88 L N 0.797 122.112 121.223 0.154 0.000 2.131 88 L HA -0.101 4.246 4.340 0.011 0.000 0.210 88 L C 2.869 179.932 176.870 0.322 0.000 1.092 88 L CA 0.918 55.916 54.840 0.264 0.000 0.759 88 L CB -0.627 41.618 42.059 0.309 0.000 0.903 88 L HN 0.296 nan 8.230 nan 0.000 0.435 89 S N 0.025 115.857 115.700 0.220 0.000 2.353 89 S HA -0.279 4.198 4.470 0.011 0.000 0.222 89 S C 2.010 176.696 174.600 0.145 0.000 1.035 89 S CA 1.947 60.287 58.200 0.234 0.000 1.025 89 S CB -0.247 63.092 63.200 0.231 0.000 0.902 89 S HN 0.569 nan 8.310 nan 0.000 0.440 90 E N 0.355 120.605 120.200 0.083 0.000 2.085 90 E HA -0.209 4.147 4.350 0.011 0.000 0.194 90 E C 2.229 178.807 176.600 -0.036 0.000 0.994 90 E CA 1.562 57.964 56.400 0.003 0.000 0.801 90 E CB -0.486 29.228 29.700 0.023 0.000 0.743 90 E HN 0.532 nan 8.360 nan 0.000 0.453 91 L N 1.117 122.354 121.223 0.024 0.000 1.994 91 L HA -0.174 4.173 4.340 0.011 0.000 0.208 91 L C 2.259 179.056 176.870 -0.120 0.000 1.071 91 L CA 2.312 57.129 54.840 -0.039 0.000 0.745 91 L CB -0.794 41.263 42.059 -0.003 0.000 0.892 91 L HN 0.154 nan 8.230 nan 0.000 0.431 92 H N -1.912 117.157 119.070 -0.001 0.000 2.421 92 H HA -0.173 4.391 4.556 0.014 0.000 0.298 92 H C 2.363 177.611 175.328 -0.132 0.000 1.087 92 H CA 1.774 57.863 56.048 0.068 0.000 1.330 92 H CB -0.552 29.453 29.762 0.405 0.000 1.388 92 H HN 0.576 nan 8.280 nan 0.000 0.526 93 C N 0.318 119.370 119.300 -0.414 0.000 2.587 93 C HA -0.087 4.380 4.460 0.011 0.000 0.282 93 C C 2.251 176.999 174.990 -0.403 0.000 1.277 93 C CA 1.060 59.580 59.018 -0.830 0.000 1.702 93 C CB -0.443 26.531 27.740 -1.276 0.000 2.113 93 C HN 0.532 nan 8.230 nan 0.000 0.490 94 D N 0.153 120.378 120.400 -0.292 0.000 2.194 94 D HA -0.024 4.623 4.640 0.011 0.000 0.204 94 D C 2.236 178.351 176.300 -0.308 0.000 0.964 94 D CA 1.054 54.947 54.000 -0.178 0.000 0.846 94 D CB -0.200 40.573 40.800 -0.044 0.000 0.962 94 D HN 0.524 nan 8.370 nan 0.000 0.490 95 K N -0.289 119.879 120.400 -0.388 0.000 2.344 95 K HA 0.249 4.576 4.320 0.011 0.000 0.200 95 K C 2.086 178.360 176.600 -0.544 0.000 1.132 95 K CA 0.080 56.142 56.287 -0.375 0.000 0.935 95 K CB 0.279 32.672 32.500 -0.179 0.000 1.089 95 K HN 0.149 nan 8.250 nan 0.000 0.496 96 L N 0.735 121.676 121.223 -0.470 0.000 2.477 96 L HA 0.100 4.447 4.340 0.011 0.000 0.220 96 L C -0.251 176.512 176.870 -0.179 0.000 1.106 96 L CA 0.116 54.778 54.840 -0.296 0.000 0.851 96 L CB -0.508 41.380 42.059 -0.284 0.000 0.994 96 L HN 0.315 nan 8.230 nan 0.000 0.462 97 H N -0.527 118.550 119.070 0.012 0.000 2.604 97 H HA -0.110 4.451 4.556 0.009 0.000 0.321 97 H C -0.324 175.087 175.328 0.137 0.000 1.132 97 H CA 0.130 56.222 56.048 0.074 0.000 1.129 97 H CB -2.066 27.741 29.762 0.076 0.000 1.526 97 H HN 0.067 nan 8.280 nan 0.000 0.415 98 V N 1.572 121.544 119.914 0.096 0.000 2.364 98 V HA 0.030 4.157 4.120 0.011 0.000 0.272 98 V C 0.960 177.002 176.094 -0.087 0.000 1.036 98 V CA -0.647 61.515 62.300 -0.229 0.000 0.880 98 V CB 1.766 33.331 31.823 -0.431 0.000 0.991 98 V HN 0.324 nan 8.190 nan 0.000 0.460 99 D N 7.839 128.195 120.400 -0.073 0.000 2.520 99 D HA 0.037 4.683 4.640 0.011 0.000 0.243 99 D C -1.480 174.538 176.300 -0.471 0.000 1.160 99 D CA -1.440 52.489 54.000 -0.120 0.000 0.877 99 D CB 1.708 42.524 40.800 0.027 0.000 1.150 99 D HN 0.241 nan 8.370 nan 0.000 0.494 100 P HA -0.135 nan 4.420 nan 0.000 0.221 100 P C 0.989 178.022 177.300 -0.445 0.000 1.145 100 P CA 0.736 63.415 63.100 -0.701 0.000 0.795 100 P CB 0.263 31.670 31.700 -0.489 0.000 0.775 101 E N 0.332 120.362 120.200 -0.283 0.000 2.171 101 E HA -0.224 4.132 4.350 0.011 0.000 0.197 101 E C 1.755 178.241 176.600 -0.189 0.000 0.997 101 E CA 1.400 57.703 56.400 -0.162 0.000 0.810 101 E CB -0.961 28.690 29.700 -0.081 0.000 0.738 101 E HN 0.198 nan 8.360 nan 0.000 0.467 102 N N -0.437 118.073 118.700 -0.316 0.000 2.149 102 N HA -0.165 4.582 4.740 0.011 0.000 0.188 102 N C 1.535 176.919 175.510 -0.209 0.000 1.019 102 N CA 1.359 54.241 53.050 -0.280 0.000 0.857 102 N CB -0.376 37.883 38.487 -0.381 0.000 0.997 102 N HN 0.250 nan 8.380 nan 0.000 0.426 103 F N 1.755 121.640 119.950 -0.107 0.000 2.161 103 F HA -0.058 4.474 4.527 0.009 0.000 0.300 103 F C 2.466 178.211 175.800 -0.092 0.000 1.089 103 F CA 0.763 58.693 58.000 -0.117 0.000 1.282 103 F CB -0.715 38.190 39.000 -0.158 0.000 1.010 103 F HN -0.033 nan 8.300 nan 0.000 0.485 104 R N 0.260 120.800 120.500 0.066 0.000 2.075 104 R HA -0.097 4.250 4.340 0.011 0.000 0.232 104 R C 2.260 178.547 176.300 -0.022 0.000 1.126 104 R CA 1.295 57.405 56.100 0.017 0.000 0.963 104 R CB -0.816 29.479 30.300 -0.008 0.000 0.858 104 R HN 0.304 nan 8.270 nan 0.000 0.435 105 L N 0.538 121.706 121.223 -0.093 0.000 2.046 105 L HA -0.202 4.144 4.340 0.011 0.000 0.208 105 L C 2.449 179.304 176.870 -0.026 0.000 1.077 105 L CA 0.799 55.528 54.840 -0.185 0.000 0.747 105 L CB -0.470 41.363 42.059 -0.376 0.000 0.896 105 L HN 0.182 nan 8.230 nan 0.000 0.432 106 L N 0.342 121.570 121.223 0.008 0.000 2.046 106 L HA -0.094 4.253 4.340 0.011 0.000 0.208 106 L C 2.392 179.268 176.870 0.010 0.000 1.077 106 L CA 2.115 56.975 54.840 0.033 0.000 0.747 106 L CB -1.143 40.950 42.059 0.056 0.000 0.896 106 L HN 0.154 nan 8.230 nan 0.000 0.432 107 G N -0.729 108.082 108.800 0.018 0.000 2.476 107 G HA2 -0.374 3.592 3.960 0.011 0.000 0.218 107 G HA3 -0.374 3.592 3.960 0.011 0.000 0.218 107 G C 1.407 176.338 174.900 0.051 0.000 1.164 107 G CA 1.193 46.309 45.100 0.027 0.000 0.768 107 G HN 0.607 nan 8.290 nan 0.000 0.560 108 N N 0.270 119.009 118.700 0.065 0.000 2.018 108 N HA -0.186 4.561 4.740 0.011 0.000 0.196 108 N C 2.439 178.003 175.510 0.089 0.000 1.043 108 N CA 2.151 55.259 53.050 0.096 0.000 0.856 108 N CB -0.317 38.253 38.487 0.137 0.000 1.042 108 N HN 0.341 nan 8.380 nan 0.000 0.423 109 V N -0.224 119.746 119.914 0.094 0.000 2.515 109 V HA -0.111 4.016 4.120 0.011 0.000 0.250 109 V C 2.194 178.282 176.094 -0.010 0.000 1.058 109 V CA 1.145 63.471 62.300 0.044 0.000 1.064 109 V CB -0.918 30.931 31.823 0.044 0.000 0.675 109 V HN 0.187 nan 8.190 nan 0.000 0.461 110 L N 0.555 121.764 121.223 -0.024 0.000 2.046 110 L HA -0.067 4.280 4.340 0.011 0.000 0.208 110 L C 2.490 179.318 176.870 -0.071 0.000 1.077 110 L CA 2.035 56.836 54.840 -0.066 0.000 0.747 110 L CB -0.684 41.300 42.059 -0.124 0.000 0.896 110 L HN 0.169 nan 8.230 nan 0.000 0.432 111 V N -1.220 118.687 119.914 -0.012 0.000 2.343 111 V HA -0.345 3.781 4.120 0.011 0.000 0.247 111 V C 2.646 178.661 176.094 -0.133 0.000 1.051 111 V CA 1.859 64.154 62.300 -0.007 0.000 1.036 111 V CB -0.806 31.123 31.823 0.177 0.000 0.654 111 V HN 0.635 nan 8.190 nan 0.000 0.451 112 C N -0.669 118.603 119.300 -0.047 0.000 2.429 112 C HA -0.107 4.360 4.460 0.011 0.000 0.277 112 C C 2.750 177.692 174.990 -0.080 0.000 1.262 112 C CA 0.852 59.840 59.018 -0.050 0.000 1.733 112 C CB -0.842 26.884 27.740 -0.023 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.921 120.784 119.914 -0.085 0.000 2.295 113 V HA -0.220 3.907 4.120 0.011 0.000 0.246 113 V C 2.346 178.380 176.094 -0.099 0.000 1.049 113 V CA 1.857 64.125 62.300 -0.054 0.000 1.024 113 V CB -0.623 31.159 31.823 -0.067 0.000 0.648 113 V HN 0.548 nan 8.190 nan 0.000 0.447 114 L N -0.034 121.040 121.223 -0.248 0.000 2.046 114 L HA -0.157 4.190 4.340 0.011 0.000 0.208 114 L C 2.768 179.359 176.870 -0.464 0.000 1.077 114 L CA 1.544 56.193 54.840 -0.320 0.000 0.747 114 L CB -0.864 40.770 42.059 -0.707 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.807 121.568 122.820 -0.741 0.000 1.865 115 A HA -0.304 4.023 4.320 0.011 0.000 0.217 115 A C 2.256 179.843 177.584 0.004 0.000 1.191 115 A CA 1.934 53.800 52.037 -0.285 0.000 0.623 115 A CB -1.083 17.892 19.000 -0.041 0.000 0.826 115 A HN 0.538 nan 8.150 nan 0.000 0.444 116 H N -2.277 116.731 119.070 -0.103 0.000 2.353 116 H HA -0.228 4.334 4.556 0.011 0.000 0.300 116 H C 2.195 177.474 175.328 -0.082 0.000 1.090 116 H CA 2.043 58.051 56.048 -0.066 0.000 1.327 116 H CB -0.060 29.663 29.762 -0.066 0.000 1.383 116 H HN 0.717 nan 8.280 nan 0.000 0.508 117 H N -0.630 118.271 119.070 -0.282 0.000 2.395 117 H HA -0.060 4.503 4.556 0.012 0.000 0.299 117 H C 1.434 176.449 175.328 -0.522 0.000 1.070 117 H CA 1.827 57.565 56.048 -0.516 0.000 1.356 117 H CB -0.126 29.256 29.762 -0.635 0.000 1.401 117 H HN 0.247 nan 8.280 nan 0.000 0.524 118 F N -0.438 119.404 119.950 -0.180 0.000 2.714 118 F HA 0.233 4.767 4.527 0.011 0.000 0.294 118 F C 2.068 177.837 175.800 -0.052 0.000 1.120 118 F CA 0.583 58.508 58.000 -0.125 0.000 1.398 118 F CB -0.043 38.963 39.000 0.010 0.000 1.120 118 F HN 0.441 nan 8.300 nan 0.000 0.589 119 G N 1.035 109.903 108.800 0.113 0.000 2.622 119 G HA2 -0.486 3.481 3.960 0.011 0.000 0.307 119 G HA3 -0.486 3.481 3.960 0.011 0.000 0.307 119 G C 1.291 176.291 174.900 0.166 0.000 1.226 119 G CA 0.747 45.908 45.100 0.102 0.000 0.997 119 G HN 0.298 nan 8.290 nan 0.000 0.551 120 K N 1.130 121.598 120.400 0.112 0.000 2.152 120 K HA -0.091 4.236 4.320 0.011 0.000 0.206 120 K C 2.453 179.124 176.600 0.118 0.000 1.048 120 K CA 2.030 58.378 56.287 0.103 0.000 0.933 120 K CB -0.255 32.283 32.500 0.063 0.000 0.721 120 K HN 0.692 nan 8.250 nan 0.000 0.447 121 E N -0.451 119.835 120.200 0.143 0.000 2.268 121 E HA -0.170 4.187 4.350 0.011 0.000 0.195 121 E C 0.302 176.989 176.600 0.145 0.000 0.995 121 E CA 0.280 56.754 56.400 0.124 0.000 0.836 121 E CB -0.107 29.672 29.700 0.133 0.000 0.763 121 E HN 0.189 nan 8.360 nan 0.000 0.491 122 F N 3.427 123.412 119.950 0.058 0.000 2.659 122 F HA 0.031 4.565 4.527 0.011 0.000 0.360 122 F C 0.554 176.385 175.800 0.051 0.000 1.218 122 F CA -0.419 57.608 58.000 0.044 0.000 1.317 122 F CB -0.534 38.513 39.000 0.078 0.000 1.697 122 F HN -0.204 nan 8.300 nan 0.000 0.637 123 T N 1.292 115.766 114.554 -0.133 0.000 2.813 123 T HA 0.180 4.537 4.350 0.011 0.000 0.297 123 T C -1.542 173.035 174.700 -0.205 0.000 1.036 123 T CA -1.411 60.624 62.100 -0.107 0.000 1.044 123 T CB 1.084 69.913 68.868 -0.064 0.000 0.993 123 T HN 0.145 nan 8.240 nan 0.000 0.535 124 P HA -0.034 nan 4.420 nan 0.000 0.216 124 P C -1.453 175.778 177.300 -0.115 0.000 1.153 124 P CA 1.249 64.291 63.100 -0.096 0.000 0.858 124 P CB -1.145 30.533 31.700 -0.036 0.000 0.789 125 P HA -0.111 nan 4.420 nan 0.000 0.215 125 P C 1.601 178.837 177.300 -0.106 0.000 1.153 125 P CA 1.077 64.131 63.100 -0.077 0.000 0.853 125 P CB -0.485 31.184 31.700 -0.051 0.000 0.788 126 V N 0.037 119.849 119.914 -0.169 0.000 2.343 126 V HA -0.265 3.861 4.120 0.011 0.000 0.247 126 V C 2.742 178.690 176.094 -0.243 0.000 1.051 126 V CA 1.932 64.133 62.300 -0.164 0.000 1.036 126 V CB -1.255 30.444 31.823 -0.207 0.000 0.654 126 V HN 0.202 nan 8.190 nan 0.000 0.451 127 Q N 0.094 119.548 119.800 -0.577 0.000 2.084 127 Q HA -0.221 4.126 4.340 0.011 0.000 0.202 127 Q C 2.252 178.236 176.000 -0.026 0.000 0.978 127 Q CA 2.033 57.569 55.803 -0.446 0.000 0.844 127 Q CB -0.278 28.254 28.738 -0.343 0.000 0.898 127 Q HN 0.616 nan 8.270 nan 0.000 0.426 128 A N 0.864 123.654 122.820 -0.050 0.000 1.902 128 A HA -0.137 4.190 4.320 0.011 0.000 0.217 128 A C 2.298 179.887 177.584 0.007 0.000 1.181 128 A CA 1.739 53.774 52.037 -0.004 0.000 0.623 128 A CB -0.989 17.999 19.000 -0.020 0.000 0.818 128 A HN 0.583 nan 8.150 nan 0.000 0.443 129 A N -1.345 121.469 122.820 -0.010 0.000 1.865 129 A HA -0.131 4.196 4.320 0.011 0.000 0.217 129 A C 2.090 179.629 177.584 -0.074 0.000 1.191 129 A CA 1.641 53.644 52.037 -0.058 0.000 0.623 129 A CB -0.916 18.028 19.000 -0.093 0.000 0.826 129 A HN 0.578 nan 8.150 nan 0.000 0.444 130 Y N 0.280 120.612 120.300 0.053 0.000 2.274 130 Y HA -0.219 4.338 4.550 0.011 0.000 0.290 130 Y C 2.864 178.839 175.900 0.126 0.000 1.145 130 Y CA 1.743 59.930 58.100 0.146 0.000 1.203 130 Y CB -0.038 38.605 38.460 0.305 0.000 0.984 130 Y HN 0.346 nan 8.280 nan 0.000 0.533 131 Q N 0.356 120.284 119.800 0.213 0.000 2.079 131 Q HA -0.174 4.173 4.340 0.011 0.000 0.200 131 Q C 2.064 178.094 176.000 0.050 0.000 0.974 131 Q CA 1.290 57.173 55.803 0.132 0.000 0.840 131 Q CB -0.271 28.525 28.738 0.095 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.430 132 K N 0.111 120.510 120.400 -0.001 0.000 2.057 132 K HA -0.104 4.223 4.320 0.011 0.000 0.207 132 K C 2.257 178.818 176.600 -0.065 0.000 1.049 132 K CA 1.270 57.516 56.287 -0.068 0.000 0.931 132 K CB -0.160 32.291 32.500 -0.082 0.000 0.714 132 K HN -0.015 nan 8.250 nan 0.000 0.440 133 V N 1.559 121.440 119.914 -0.055 0.000 2.214 133 V HA -0.281 3.846 4.120 0.011 0.000 0.245 133 V C 2.461 178.577 176.094 0.036 0.000 1.047 133 V CA 2.195 64.461 62.300 -0.057 0.000 0.998 133 V CB -0.864 30.892 31.823 -0.111 0.000 0.633 133 V HN 0.285 nan 8.190 nan 0.000 0.446 134 V N -0.161 119.843 119.914 0.149 0.000 2.380 134 V HA -0.243 3.884 4.120 0.011 0.000 0.251 134 V C 2.459 178.588 176.094 0.058 0.000 1.063 134 V CA 2.222 64.623 62.300 0.168 0.000 1.055 134 V CB -1.566 30.362 31.823 0.174 0.000 0.657 134 V HN 0.443 nan 8.190 nan 0.000 0.455 135 A N 1.324 124.156 122.820 0.020 0.000 1.877 135 A HA 0.049 4.375 4.320 0.011 0.000 0.216 135 A C 2.449 180.004 177.584 -0.048 0.000 1.186 135 A CA 2.156 54.180 52.037 -0.021 0.000 0.620 135 A CB -1.607 17.362 19.000 -0.052 0.000 0.822 135 A HN 0.755 nan 8.150 nan 0.000 0.443 136 G N -0.429 108.334 108.800 -0.062 0.000 2.459 136 G HA2 -0.162 3.805 3.960 0.011 0.000 0.217 136 G HA3 -0.162 3.805 3.960 0.011 0.000 0.217 136 G C 1.534 176.382 174.900 -0.086 0.000 1.183 136 G CA 1.408 46.468 45.100 -0.066 0.000 0.776 136 G HN 0.336 nan 8.290 nan 0.000 0.552 137 V N 1.665 121.507 119.914 -0.120 0.000 2.332 137 V HA -0.161 3.965 4.120 0.011 0.000 0.248 137 V C 3.339 179.226 176.094 -0.344 0.000 1.055 137 V CA 2.130 64.251 62.300 -0.297 0.000 1.038 137 V CB -0.971 30.679 31.823 -0.289 0.000 0.651 137 V HN 0.502 nan 8.190 nan 0.000 0.450 138 A N 0.137 122.852 122.820 -0.174 0.000 1.877 138 A HA -0.284 4.042 4.320 0.011 0.000 0.216 138 A C 2.232 179.764 177.584 -0.087 0.000 1.186 138 A CA 2.054 54.021 52.037 -0.117 0.000 0.620 138 A CB -0.895 18.124 19.000 0.032 0.000 0.822 138 A HN 0.633 nan 8.150 nan 0.000 0.443 139 N N 0.335 119.002 118.700 -0.055 0.000 2.061 139 N HA -0.208 4.539 4.740 0.011 0.000 0.193 139 N C 1.947 177.459 175.510 0.005 0.000 1.030 139 N CA 1.721 54.763 53.050 -0.013 0.000 0.856 139 N CB -0.228 38.248 38.487 -0.018 0.000 1.023 139 N HN 0.390 nan 8.380 nan 0.000 0.424 140 A N 1.436 124.226 122.820 -0.048 0.000 1.877 140 A HA -0.055 4.272 4.320 0.011 0.000 0.216 140 A C 2.389 179.989 177.584 0.027 0.000 1.186 140 A CA 0.835 52.880 52.037 0.014 0.000 0.620 140 A CB -0.712 18.334 19.000 0.078 0.000 0.822 140 A HN 0.344 nan 8.150 nan 0.000 0.443 141 L N -0.928 120.165 121.223 -0.217 0.000 2.201 141 L HA -0.130 4.216 4.340 0.011 0.000 0.212 141 L C 2.776 179.658 176.870 0.020 0.000 1.105 141 L CA 0.856 55.494 54.840 -0.337 0.000 0.775 141 L CB -0.272 41.077 42.059 -1.183 0.000 0.913 141 L HN 0.440 nan 8.230 nan 0.000 0.440 142 A N -1.960 120.904 122.820 0.074 0.000 2.208 142 A HA -0.154 4.172 4.320 0.011 0.000 0.209 142 A C 2.094 179.851 177.584 0.288 0.000 1.161 142 A CA 0.407 52.507 52.037 0.105 0.000 0.782 142 A CB -0.737 18.256 19.000 -0.011 0.000 0.816 142 A HN 0.455 nan 8.150 nan 0.000 0.477 143 H N -0.004 119.178 119.070 0.186 0.000 2.428 143 H HA 0.036 4.599 4.556 0.011 0.000 0.296 143 H C 0.585 176.034 175.328 0.201 0.000 1.062 143 H CA 1.092 57.233 56.048 0.156 0.000 1.350 143 H CB 0.275 30.099 29.762 0.102 0.000 1.403 143 H HN 0.183 nan 8.280 nan 0.000 0.533 144 K N 0.618 121.117 120.400 0.165 0.000 2.410 144 K HA 0.030 4.357 4.320 0.011 0.000 0.200 144 K C -0.493 176.218 176.600 0.184 0.000 1.023 144 K CA -0.206 56.129 56.287 0.080 0.000 1.149 144 K CB -0.425 32.130 32.500 0.091 0.000 0.859 144 K HN 0.296 nan 8.250 nan 0.000 0.514 145 Y N 1.433 121.786 120.300 0.087 0.000 2.411 145 Y HA -0.013 4.545 4.550 0.013 0.000 0.333 145 Y C 1.166 177.122 175.900 0.094 0.000 1.186 145 Y CA 0.186 58.332 58.100 0.077 0.000 1.381 145 Y CB 0.523 39.016 38.460 0.054 0.000 1.273 145 Y HN 0.296 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.099 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496