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 1gh0_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 K N 3.233 123.568 120.400 -0.109 0.000 2.245 2 K HA 0.274 4.594 4.320 -0.000 0.000 0.281 2 K C -0.322 176.215 176.600 -0.105 0.000 1.079 2 K CA 0.597 56.827 56.287 -0.094 0.000 1.000 2 K CB 0.275 32.721 32.500 -0.090 0.000 1.038 2 K HN 0.637 nan 8.250 nan 0.000 0.430 3 T N 1.375 115.874 114.554 -0.091 0.000 2.900 3 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 3 T C -2.203 172.446 174.700 -0.084 0.000 1.142 3 T CA -2.027 60.018 62.100 -0.092 0.000 1.007 3 T CB 1.705 70.513 68.868 -0.100 0.000 1.156 3 T HN 0.138 nan 8.240 nan 0.000 0.490 4 P HA -0.079 nan 4.420 nan 0.000 0.215 4 P C 1.772 179.012 177.300 -0.101 0.000 1.163 4 P CA 1.149 64.193 63.100 -0.093 0.000 0.894 4 P CB -0.037 31.593 31.700 -0.117 0.000 0.791 5 L N -1.103 120.044 121.223 -0.126 0.000 1.994 5 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 5 L C 2.665 179.491 176.870 -0.073 0.000 1.071 5 L CA 2.452 57.227 54.840 -0.108 0.000 0.745 5 L CB -2.021 39.966 42.059 -0.120 0.000 0.892 5 L HN 0.152 nan 8.230 nan 0.000 0.431 6 T N -3.196 111.316 114.554 -0.071 0.000 2.867 6 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 6 T C 1.677 176.345 174.700 -0.053 0.000 1.057 6 T CA 1.383 63.447 62.100 -0.059 0.000 1.136 6 T CB -0.180 68.651 68.868 -0.063 0.000 0.874 6 T HN 0.270 nan 8.240 nan 0.000 0.466 7 E N 1.085 121.252 120.200 -0.055 0.000 2.152 7 E HA 0.178 4.528 4.350 -0.000 0.000 0.192 7 E C 2.387 178.964 176.600 -0.039 0.000 0.983 7 E CA 0.797 57.170 56.400 -0.046 0.000 0.818 7 E CB -0.473 29.200 29.700 -0.044 0.000 0.758 7 E HN 0.655 nan 8.360 nan 0.000 0.467 8 A N 0.073 122.867 122.820 -0.043 0.000 1.902 8 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 8 A C 2.366 179.931 177.584 -0.032 0.000 1.181 8 A CA 1.389 53.404 52.037 -0.036 0.000 0.623 8 A CB -0.645 18.329 19.000 -0.043 0.000 0.818 8 A HN 0.199 nan 8.150 nan 0.000 0.443 9 V N -0.275 119.618 119.914 -0.036 0.000 2.427 9 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 9 V C 2.781 178.852 176.094 -0.038 0.000 1.051 9 V CA 2.241 64.520 62.300 -0.036 0.000 1.048 9 V CB -0.666 31.135 31.823 -0.037 0.000 0.666 9 V HN 0.553 nan 8.190 nan 0.000 0.456 10 S N 0.364 116.042 115.700 -0.037 0.000 2.368 10 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 10 S C 2.100 176.682 174.600 -0.031 0.000 1.030 10 S CA 1.664 59.843 58.200 -0.035 0.000 0.999 10 S CB -0.238 62.941 63.200 -0.035 0.000 0.844 10 S HN 0.604 nan 8.310 nan 0.000 0.459 11 V N 0.735 120.633 119.914 -0.026 0.000 2.343 11 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 11 V C 2.335 178.417 176.094 -0.020 0.000 1.051 11 V CA 1.566 63.854 62.300 -0.020 0.000 1.036 11 V CB -1.546 30.268 31.823 -0.015 0.000 0.654 11 V HN 0.405 nan 8.190 nan 0.000 0.451 12 A N 0.711 123.518 122.820 -0.023 0.000 1.877 12 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 12 A C 2.049 179.608 177.584 -0.042 0.000 1.186 12 A CA 2.216 54.239 52.037 -0.024 0.000 0.620 12 A CB -1.060 17.926 19.000 -0.022 0.000 0.822 12 A HN 0.618 nan 8.150 nan 0.000 0.443 13 D N -0.095 120.274 120.400 -0.050 0.000 2.144 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 13 D C 2.303 178.573 176.300 -0.049 0.000 0.984 13 D CA 1.907 55.870 54.000 -0.062 0.000 0.834 13 D CB -0.109 40.656 40.800 -0.058 0.000 0.955 13 D HN 0.478 nan 8.370 nan 0.000 0.465 14 S N -0.778 114.900 115.700 -0.036 0.000 2.423 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 14 S C 1.698 176.283 174.600 -0.025 0.000 1.014 14 S CA 0.803 58.986 58.200 -0.029 0.000 0.965 14 S CB -0.382 62.804 63.200 -0.023 0.000 0.785 14 S HN 0.377 nan 8.310 nan 0.000 0.495 15 Q N 0.422 120.207 119.800 -0.024 0.000 2.319 15 Q HA 0.347 4.687 4.340 -0.000 0.000 0.202 15 Q C 1.147 177.134 176.000 -0.022 0.000 0.896 15 Q CA 0.160 55.953 55.803 -0.017 0.000 0.942 15 Q CB 0.158 28.892 28.738 -0.008 0.000 1.083 15 Q HN 0.723 nan 8.270 nan 0.000 0.510 16 G N 2.013 110.788 108.800 -0.041 0.000 2.249 16 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 16 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 16 G C -0.185 174.677 174.900 -0.064 0.000 1.036 16 G CA 0.253 45.316 45.100 -0.061 0.000 0.824 16 G HN 0.202 nan 8.290 nan 0.000 0.504 17 R N -1.459 119.010 120.500 -0.052 0.000 2.668 17 R HA 0.648 4.988 4.340 -0.000 0.000 0.279 17 R C 0.023 176.302 176.300 -0.036 0.000 0.976 17 R CA -0.877 55.220 56.100 -0.005 0.000 0.978 17 R CB 0.861 31.179 30.300 0.031 0.000 1.133 17 R HN 0.077 nan 8.270 nan 0.000 0.484 18 F N 1.283 121.227 119.950 -0.009 0.000 2.444 18 F HA 0.158 4.685 4.527 -0.000 0.000 0.331 18 F C 0.814 176.606 175.800 -0.013 0.000 1.167 18 F CA -0.067 57.926 58.000 -0.011 0.000 1.262 18 F CB 0.556 39.550 39.000 -0.009 0.000 1.196 18 F HN 0.178 nan 8.300 nan 0.000 0.583 19 L N 2.202 123.542 121.223 0.196 0.000 2.456 19 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 19 L C 0.364 177.289 176.870 0.092 0.000 1.189 19 L CA 0.072 54.970 54.840 0.097 0.000 0.846 19 L CB 0.447 42.544 42.059 0.062 0.000 1.111 19 L HN 0.750 nan 8.230 nan 0.000 0.475 20 S N -0.591 115.138 115.700 0.049 0.000 2.745 20 S HA 0.283 4.753 4.470 -0.000 0.000 0.306 20 S C 0.891 175.498 174.600 0.012 0.000 1.137 20 S CA -0.093 58.127 58.200 0.033 0.000 0.900 20 S CB 1.407 64.628 63.200 0.036 0.000 1.176 20 S HN 0.653 nan 8.310 nan 0.000 0.520 21 S N 0.190 115.899 115.700 0.015 0.000 2.420 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.237 21 S C 1.560 176.173 174.600 0.021 0.000 1.023 21 S CA 1.936 60.147 58.200 0.018 0.000 0.991 21 S CB -1.552 61.671 63.200 0.038 0.000 0.792 21 S HN 0.759 nan 8.310 nan 0.000 0.488 22 T N 1.974 116.540 114.554 0.020 0.000 2.708 22 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 22 T C 1.681 176.385 174.700 0.006 0.000 1.037 22 T CA 1.818 63.930 62.100 0.020 0.000 1.146 22 T CB -0.412 68.467 68.868 0.018 0.000 0.865 22 T HN 0.562 nan 8.240 nan 0.000 0.435 23 E N 0.617 120.813 120.200 -0.007 0.000 2.152 23 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 23 E C 2.029 178.593 176.600 -0.059 0.000 0.983 23 E CA 0.453 56.838 56.400 -0.024 0.000 0.818 23 E CB -0.269 29.421 29.700 -0.017 0.000 0.758 23 E HN 0.476 nan 8.360 nan 0.000 0.467 24 I N 0.659 121.177 120.570 -0.087 0.000 2.315 24 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 24 I C 2.147 178.099 176.117 -0.275 0.000 1.117 24 I CA 1.107 62.274 61.300 -0.222 0.000 1.404 24 I CB -0.154 37.697 38.000 -0.249 0.000 1.071 24 I HN 0.138 nan 8.210 nan 0.000 0.419 25 Q N -0.015 119.758 119.800 -0.045 0.000 2.167 25 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 25 Q C 2.409 178.470 176.000 0.101 0.000 0.970 25 Q CA 1.249 57.139 55.803 0.144 0.000 0.855 25 Q CB -0.001 28.825 28.738 0.146 0.000 0.911 25 Q HN 0.358 nan 8.270 nan 0.000 0.438 26 V N 0.670 120.594 119.914 0.016 0.000 2.343 26 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 26 V C 2.180 178.251 176.094 -0.038 0.000 1.051 26 V CA 1.850 64.146 62.300 -0.007 0.000 1.036 26 V CB -0.825 30.979 31.823 -0.032 0.000 0.654 26 V HN 0.412 nan 8.190 nan 0.000 0.451 27 A N -0.599 122.177 122.820 -0.072 0.000 1.898 27 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 27 A C 2.032 179.675 177.584 0.097 0.000 1.181 27 A CA 1.569 53.549 52.037 -0.094 0.000 0.620 27 A CB -0.659 18.330 19.000 -0.018 0.000 0.819 27 A HN 0.431 nan 8.150 nan 0.000 0.442 28 F N 0.610 120.645 119.950 0.141 0.000 2.126 28 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 28 F C 2.636 178.493 175.800 0.096 0.000 1.096 28 F CA 0.738 58.834 58.000 0.160 0.000 1.255 28 F CB -1.242 37.815 39.000 0.095 0.000 0.997 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 G N -0.770 108.166 108.800 0.227 0.000 2.421 29 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 29 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 29 G C 1.784 176.707 174.900 0.039 0.000 1.171 29 G CA 1.006 46.170 45.100 0.106 0.000 0.775 29 G HN 0.217 nan 8.290 nan 0.000 0.543 30 R N 0.217 120.678 120.500 -0.065 0.000 2.083 30 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 30 R C 2.197 178.397 176.300 -0.167 0.000 1.137 30 R CA 1.435 57.417 56.100 -0.197 0.000 0.951 30 R CB -1.007 29.038 30.300 -0.425 0.000 0.851 30 R HN 0.328 nan 8.270 nan 0.000 0.434 31 F N 0.603 120.599 119.950 0.076 0.000 2.293 31 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 31 F C 2.453 178.295 175.800 0.070 0.000 1.086 31 F CA 1.527 59.572 58.000 0.076 0.000 1.375 31 F CB -0.562 38.500 39.000 0.104 0.000 1.045 31 F HN 0.138 nan 8.300 nan 0.000 0.516 32 R N 0.474 121.111 120.500 0.229 0.000 2.062 32 R HA -0.210 4.130 4.340 -0.000 0.000 0.231 32 R C 2.194 178.549 176.300 0.092 0.000 1.136 32 R CA 1.712 57.894 56.100 0.137 0.000 0.948 32 R CB -0.530 29.828 30.300 0.097 0.000 0.845 32 R HN 0.177 nan 8.270 nan 0.000 0.430 33 Q N 0.343 120.184 119.800 0.067 0.000 2.224 33 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 33 Q C 1.832 177.862 176.000 0.051 0.000 0.970 33 Q CA 1.727 57.555 55.803 0.041 0.000 0.865 33 Q CB -0.231 28.519 28.738 0.020 0.000 0.922 33 Q HN 0.511 nan 8.270 nan 0.000 0.445 34 A N 0.470 123.331 122.820 0.068 0.000 2.076 34 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 34 A C 1.815 179.449 177.584 0.082 0.000 1.160 34 A CA 1.603 53.688 52.037 0.079 0.000 0.653 34 A CB -0.401 18.673 19.000 0.124 0.000 0.801 34 A HN 0.402 nan 8.150 nan 0.000 0.455 35 K N -0.361 120.088 120.400 0.081 0.000 2.002 35 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 35 K C 2.359 178.987 176.600 0.047 0.000 1.048 35 K CA 1.286 57.611 56.287 0.063 0.000 0.930 35 K CB -0.349 32.185 32.500 0.056 0.000 0.714 35 K HN 0.427 nan 8.250 nan 0.000 0.438 36 A N 1.247 124.090 122.820 0.038 0.000 1.930 36 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 36 A C 2.422 180.024 177.584 0.029 0.000 1.175 36 A CA 1.760 53.812 52.037 0.025 0.000 0.627 36 A CB -1.065 17.944 19.000 0.014 0.000 0.815 36 A HN 0.433 nan 8.150 nan 0.000 0.443 37 G N -0.060 108.766 108.800 0.042 0.000 2.418 37 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 37 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 37 G C 1.526 176.461 174.900 0.059 0.000 1.158 37 G CA 1.007 46.143 45.100 0.059 0.000 0.771 37 G HN 0.427 nan 8.290 nan 0.000 0.545 38 L N 0.056 121.313 121.223 0.057 0.000 2.141 38 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 38 L C 2.909 179.807 176.870 0.047 0.000 1.094 38 L CA 0.761 55.634 54.840 0.056 0.000 0.763 38 L CB -0.260 41.833 42.059 0.057 0.000 0.908 38 L HN 0.112 nan 8.230 nan 0.000 0.437 39 E N 0.388 120.611 120.200 0.039 0.000 2.047 39 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 39 E C 2.335 178.950 176.600 0.025 0.000 0.987 39 E CA 1.366 57.784 56.400 0.030 0.000 0.799 39 E CB -0.289 29.425 29.700 0.024 0.000 0.752 39 E HN 0.397 nan 8.360 nan 0.000 0.449 40 A N 1.404 124.236 122.820 0.019 0.000 1.908 40 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 40 A C 2.404 180.001 177.584 0.021 0.000 1.181 40 A CA 2.421 54.459 52.037 0.003 0.000 0.627 40 A CB -0.687 18.309 19.000 -0.008 0.000 0.818 40 A HN 0.271 nan 8.150 nan 0.000 0.445 41 A N -0.688 122.158 122.820 0.044 0.000 1.933 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 41 A C 2.094 179.709 177.584 0.052 0.000 1.175 41 A CA 2.109 54.181 52.037 0.058 0.000 0.628 41 A CB -0.388 18.657 19.000 0.077 0.000 0.814 41 A HN 0.506 nan 8.150 nan 0.000 0.444 42 K N -0.256 120.171 120.400 0.045 0.000 2.002 42 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 42 K C 2.230 178.852 176.600 0.038 0.000 1.048 42 K CA 1.348 57.660 56.287 0.041 0.000 0.930 42 K CB -0.388 32.134 32.500 0.036 0.000 0.714 42 K HN 0.383 nan 8.250 nan 0.000 0.438 43 A N 0.737 123.577 122.820 0.033 0.000 1.883 43 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 43 A C 2.135 179.743 177.584 0.041 0.000 1.186 43 A CA 1.587 53.644 52.037 0.033 0.000 0.624 43 A CB -0.814 18.201 19.000 0.025 0.000 0.822 43 A HN 0.284 nan 8.150 nan 0.000 0.444 44 L N -0.786 120.460 121.223 0.039 0.000 2.131 44 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 44 L C 2.701 179.602 176.870 0.052 0.000 1.092 44 L CA 1.649 56.520 54.840 0.051 0.000 0.759 44 L CB -0.731 41.356 42.059 0.047 0.000 0.903 44 L HN 0.356 nan 8.230 nan 0.000 0.435 45 T N -1.018 113.565 114.554 0.047 0.000 2.867 45 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 45 T C 2.102 176.828 174.700 0.044 0.000 1.057 45 T CA 1.505 63.633 62.100 0.046 0.000 1.136 45 T CB -0.113 68.785 68.868 0.049 0.000 0.874 45 T HN 0.538 nan 8.240 nan 0.000 0.466 46 S N 1.355 117.081 115.700 0.042 0.000 2.414 46 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 46 S C 1.714 176.339 174.600 0.042 0.000 1.022 46 S CA 0.481 58.705 58.200 0.039 0.000 0.958 46 S CB -0.214 63.007 63.200 0.035 0.000 0.797 46 S HN 0.395 nan 8.310 nan 0.000 0.493 47 K N 1.134 121.564 120.400 0.049 0.000 2.404 47 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 47 K C 2.038 178.676 176.600 0.063 0.000 1.023 47 K CA 0.369 56.690 56.287 0.056 0.000 1.094 47 K CB -0.076 32.463 32.500 0.064 0.000 0.841 47 K HN 0.437 nan 8.250 nan 0.000 0.523 48 A N 2.432 125.286 122.820 0.057 0.000 1.859 48 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 48 A C 1.591 179.206 177.584 0.053 0.000 1.209 48 A CA 2.159 54.231 52.037 0.057 0.000 0.639 48 A CB -0.533 18.495 19.000 0.047 0.000 0.835 48 A HN 0.201 nan 8.150 nan 0.000 0.450 49 D N -0.685 119.739 120.400 0.041 0.000 2.116 49 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 49 D C 2.311 178.632 176.300 0.036 0.000 0.998 49 D CA 1.807 55.826 54.000 0.031 0.000 0.836 49 D CB -0.557 40.258 40.800 0.025 0.000 0.951 49 D HN 0.455 nan 8.370 nan 0.000 0.449 50 S N -0.432 115.297 115.700 0.048 0.000 2.368 50 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 50 S C 2.126 176.786 174.600 0.099 0.000 1.030 50 S CA 0.651 58.888 58.200 0.061 0.000 0.999 50 S CB -0.268 62.970 63.200 0.064 0.000 0.844 50 S HN 0.207 nan 8.310 nan 0.000 0.459 51 L N 0.467 121.761 121.223 0.119 0.000 2.093 51 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 51 L C 2.383 179.335 176.870 0.136 0.000 1.085 51 L CA 1.103 56.059 54.840 0.193 0.000 0.755 51 L CB -0.439 41.716 42.059 0.161 0.000 0.904 51 L HN 0.369 nan 8.230 nan 0.000 0.435 52 I N -0.666 119.940 120.570 0.059 0.000 2.163 52 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 52 I C 2.859 178.930 176.117 -0.076 0.000 1.081 52 I CA 1.543 62.843 61.300 0.000 0.000 1.353 52 I CB -0.315 37.688 38.000 0.005 0.000 1.054 52 I HN 0.291 nan 8.210 nan 0.000 0.407 53 S N 0.998 116.663 115.700 -0.058 0.000 2.368 53 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 53 S C 2.178 176.665 174.600 -0.189 0.000 1.030 53 S CA 1.422 59.567 58.200 -0.091 0.000 0.999 53 S CB -1.057 62.119 63.200 -0.040 0.000 0.844 53 S HN 0.481 nan 8.310 nan 0.000 0.459 54 G N 0.918 109.600 108.800 -0.198 0.000 2.408 54 G HA2 0.128 4.088 3.960 -0.000 0.000 0.217 54 G HA3 0.128 4.088 3.960 -0.000 0.000 0.217 54 G C 1.718 175.948 174.900 -1.116 0.000 1.150 54 G CA 0.810 45.633 45.100 -0.462 0.000 0.776 54 G HN 0.808 nan 8.290 nan 0.000 0.542 55 A N 1.306 123.628 122.820 -0.829 0.000 1.877 55 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 55 A C 2.839 180.091 177.584 -0.554 0.000 1.186 55 A CA 2.262 53.893 52.037 -0.676 0.000 0.620 55 A CB -0.900 18.005 19.000 -0.158 0.000 0.822 55 A HN 0.759 nan 8.150 nan 0.000 0.443 56 A N -1.107 121.418 122.820 -0.492 0.000 1.883 56 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 56 A C 2.127 179.130 177.584 -0.968 0.000 1.186 56 A CA 1.802 53.417 52.037 -0.703 0.000 0.624 56 A CB -0.577 18.115 19.000 -0.513 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.444 57 Q N -0.569 118.888 119.800 -0.573 0.000 2.135 57 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 57 Q C 2.422 178.224 176.000 -0.330 0.000 0.981 57 Q CA 1.671 57.277 55.803 -0.327 0.000 0.856 57 Q CB -0.797 27.825 28.738 -0.192 0.000 0.902 57 Q HN 0.678 nan 8.270 nan 0.000 0.425 58 A N 0.193 122.753 122.820 -0.434 0.000 1.933 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 58 A C 2.437 179.873 177.584 -0.248 0.000 1.175 58 A CA 1.515 53.369 52.037 -0.305 0.000 0.628 58 A CB -0.534 18.265 19.000 -0.334 0.000 0.814 58 A HN 0.216 nan 8.150 nan 0.000 0.444 59 V N -1.241 118.472 119.914 -0.335 0.000 2.323 59 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 59 V C 2.385 178.405 176.094 -0.122 0.000 1.041 59 V CA 1.713 63.892 62.300 -0.202 0.000 1.025 59 V CB -1.067 30.558 31.823 -0.330 0.000 0.656 59 V HN 0.636 nan 8.190 nan 0.000 0.451 60 Y N 1.004 121.195 120.300 -0.182 0.000 2.207 60 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 60 Y C 2.512 178.304 175.900 -0.181 0.000 1.156 60 Y CA 1.032 59.011 58.100 -0.202 0.000 1.182 60 Y CB -1.139 37.209 38.460 -0.187 0.000 0.979 60 Y HN 0.330 nan 8.280 nan 0.000 0.521 61 N N 0.113 118.796 118.700 -0.029 0.000 2.216 61 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 61 N C 1.866 177.281 175.510 -0.159 0.000 1.017 61 N CA 1.176 54.178 53.050 -0.080 0.000 0.861 61 N CB -0.240 38.196 38.487 -0.085 0.000 0.986 61 N HN 0.280 nan 8.380 nan 0.000 0.428 62 K N -0.245 119.990 120.400 -0.274 0.000 2.116 62 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 62 K C -0.417 175.758 176.600 -0.707 0.000 1.052 62 K CA 0.856 56.813 56.287 -0.549 0.000 0.952 62 K CB 0.103 32.121 32.500 -0.803 0.000 0.729 62 K HN 0.002 nan 8.250 nan 0.000 0.446 63 F N 0.525 120.393 119.950 -0.135 0.000 2.453 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.358 63 F C -2.075 173.478 175.800 -0.412 0.000 1.129 63 F CA -2.648 55.178 58.000 -0.290 0.000 1.200 63 F CB 1.522 40.222 39.000 -0.500 0.000 1.431 63 F HN -0.049 nan 8.300 nan 0.000 0.503 64 P HA -0.261 nan 4.420 nan 0.000 0.216 64 P C 1.661 178.897 177.300 -0.106 0.000 1.150 64 P CA 1.720 64.777 63.100 -0.072 0.000 0.843 64 P CB -0.223 31.475 31.700 -0.002 0.000 0.787 65 Y N -0.289 120.002 120.300 -0.014 0.000 2.315 65 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 65 Y C 2.058 177.818 175.900 -0.233 0.000 1.154 65 Y CA 1.591 59.626 58.100 -0.109 0.000 1.229 65 Y CB -2.630 35.791 38.460 -0.065 0.000 0.980 65 Y HN -0.003 nan 8.280 nan 0.000 0.540 66 T N -2.274 111.944 114.554 -0.561 0.000 2.897 66 T HA -0.180 4.170 4.350 -0.000 0.000 0.271 66 T C 1.428 175.948 174.700 -0.300 0.000 1.084 66 T CA 1.520 63.361 62.100 -0.431 0.000 1.123 66 T CB -1.033 67.403 68.868 -0.719 0.000 0.865 66 T HN 0.653 nan 8.240 nan 0.000 0.496 67 T N -2.567 111.801 114.554 -0.311 0.000 3.134 67 T HA 0.395 4.745 4.350 -0.000 0.000 0.260 67 T C 1.397 175.971 174.700 -0.210 0.000 1.027 67 T CA -0.465 61.442 62.100 -0.321 0.000 0.913 67 T CB 0.242 68.849 68.868 -0.434 0.000 1.046 67 T HN 0.464 nan 8.240 nan 0.000 0.553 68 Q N 0.023 119.716 119.800 -0.179 0.000 2.620 68 Q HA 0.445 4.785 4.340 -0.000 0.000 0.232 68 Q C 0.354 176.273 176.000 -0.136 0.000 0.836 68 Q CA -0.063 55.663 55.803 -0.128 0.000 0.938 68 Q CB 0.375 29.061 28.738 -0.086 0.000 1.242 68 Q HN 0.436 nan 8.270 nan 0.000 0.624 69 M N 1.876 121.337 119.600 -0.231 0.000 2.249 69 M HA 0.019 4.499 4.480 -0.000 0.000 0.340 69 M C -0.176 176.046 176.300 -0.129 0.000 1.166 69 M CA 0.304 55.440 55.300 -0.273 0.000 1.115 69 M CB 0.442 32.669 32.600 -0.623 0.000 1.606 69 M HN 0.027 nan 8.290 nan 0.000 0.448 70 Q N 1.190 120.988 119.800 -0.004 0.000 2.306 70 Q HA 0.709 5.049 4.340 -0.000 0.000 0.241 70 Q C -0.129 176.014 176.000 0.239 0.000 0.948 70 Q CA 0.418 56.276 55.803 0.091 0.000 0.886 70 Q CB 1.701 30.473 28.738 0.058 0.000 1.227 70 Q HN 0.870 nan 8.270 nan 0.000 0.457 71 G N 1.656 110.602 108.800 0.242 0.000 2.351 71 G HA2 0.015 3.975 3.960 -0.000 0.000 0.472 71 G HA3 0.015 3.975 3.960 -0.000 0.000 0.472 71 G C -2.394 172.624 174.900 0.196 0.000 1.570 71 G CA -0.618 44.638 45.100 0.261 0.000 0.921 71 G HN 0.449 nan 8.290 nan 0.000 0.674 72 P HA -0.097 nan 4.420 nan 0.000 0.218 72 P C 1.414 178.756 177.300 0.069 0.000 1.149 72 P CA 1.381 64.538 63.100 0.095 0.000 0.817 72 P CB 0.002 31.765 31.700 0.104 0.000 0.785 73 N N -1.280 117.412 118.700 -0.012 0.000 2.521 73 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 73 N C 0.207 175.624 175.510 -0.155 0.000 1.146 73 N CA 0.459 53.465 53.050 -0.074 0.000 0.893 73 N CB -0.751 37.649 38.487 -0.144 0.000 0.975 73 N HN 0.210 nan 8.380 nan 0.000 0.451 74 Y N -0.287 120.088 120.300 0.126 0.000 2.654 74 Y HA 0.647 5.197 4.550 -0.000 0.000 0.327 74 Y C 0.645 176.504 175.900 -0.070 0.000 1.122 74 Y CA -1.381 56.717 58.100 -0.004 0.000 1.227 74 Y CB 1.077 39.544 38.460 0.012 0.000 1.370 74 Y HN 0.009 nan 8.280 nan 0.000 0.528 75 A N -0.146 122.693 122.820 0.031 0.000 2.911 75 A HA 0.596 4.916 4.320 -0.000 0.000 0.304 75 A C 1.141 178.624 177.584 -0.168 0.000 1.144 75 A CA 0.278 52.257 52.037 -0.096 0.000 0.988 75 A CB -1.004 17.892 19.000 -0.173 0.000 1.141 75 A HN 0.778 nan 8.150 nan 0.000 0.552 76 A N 0.280 123.051 122.820 -0.081 0.000 2.014 76 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 76 A C 1.013 178.540 177.584 -0.094 0.000 1.163 76 A CA 1.300 53.273 52.037 -0.107 0.000 0.652 76 A CB -0.208 18.757 19.000 -0.059 0.000 0.808 76 A HN 0.634 nan 8.150 nan 0.000 0.449 77 D N -2.784 117.580 120.400 -0.060 0.000 2.494 77 D HA 0.344 4.984 4.640 -0.000 0.000 0.259 77 D C 0.716 176.981 176.300 -0.057 0.000 1.109 77 D CA -0.562 53.408 54.000 -0.049 0.000 1.040 77 D CB 0.278 41.068 40.800 -0.018 0.000 1.175 77 D HN -0.078 nan 8.370 nan 0.000 0.584 78 Q N -0.253 119.522 119.800 -0.042 0.000 2.124 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 78 Q C 2.060 178.044 176.000 -0.025 0.000 0.977 78 Q CA 1.809 57.590 55.803 -0.037 0.000 0.850 78 Q CB -0.190 28.532 28.738 -0.027 0.000 0.901 78 Q HN 0.559 nan 8.270 nan 0.000 0.429 79 R N -0.784 119.707 120.500 -0.015 0.000 2.094 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 79 R C 2.033 178.330 176.300 -0.005 0.000 1.137 79 R CA 1.878 57.974 56.100 -0.005 0.000 0.943 79 R CB -0.979 29.324 30.300 0.005 0.000 0.850 79 R HN 0.422 nan 8.270 nan 0.000 0.433 80 G N 0.566 109.364 108.800 -0.003 0.000 2.422 80 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 80 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 80 G C 1.371 176.268 174.900 -0.005 0.000 1.140 80 G CA 0.510 45.612 45.100 0.003 0.000 0.775 80 G HN 0.342 nan 8.290 nan 0.000 0.545 81 K N 0.128 120.513 120.400 -0.026 0.000 2.057 81 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 81 K C 2.063 178.677 176.600 0.024 0.000 1.050 81 K CA 1.246 57.534 56.287 0.002 0.000 0.935 81 K CB -0.025 32.444 32.500 -0.051 0.000 0.715 81 K HN 0.079 nan 8.250 nan 0.000 0.439 82 D N 0.641 121.039 120.400 -0.003 0.000 2.144 82 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 82 D C 1.738 178.021 176.300 -0.028 0.000 0.978 82 D CA 1.153 55.144 54.000 -0.014 0.000 0.833 82 D CB 0.061 40.851 40.800 -0.017 0.000 0.961 82 D HN -0.029 nan 8.370 nan 0.000 0.470 83 K N 0.219 120.608 120.400 -0.018 0.000 2.026 83 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 83 K C 2.179 178.771 176.600 -0.013 0.000 1.048 83 K CA 0.737 57.009 56.287 -0.025 0.000 0.929 83 K CB -0.706 31.791 32.500 -0.004 0.000 0.713 83 K HN 0.148 nan 8.250 nan 0.000 0.439 84 C N 0.084 119.396 119.300 0.019 0.000 2.429 84 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 84 C C 2.626 177.607 174.990 -0.016 0.000 1.262 84 C CA 1.160 60.193 59.018 0.025 0.000 1.733 84 C CB -1.106 26.659 27.740 0.041 0.000 2.010 84 C HN 0.546 nan 8.230 nan 0.000 0.483 85 A N 0.380 123.185 122.820 -0.025 0.000 1.902 85 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 85 A C 2.419 179.947 177.584 -0.094 0.000 1.181 85 A CA 1.730 53.736 52.037 -0.052 0.000 0.623 85 A CB -0.830 18.150 19.000 -0.033 0.000 0.818 85 A HN 0.728 nan 8.150 nan 0.000 0.443 86 R N -0.288 120.122 120.500 -0.150 0.000 2.080 86 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 86 R C 1.548 177.524 176.300 -0.540 0.000 1.137 86 R CA 2.152 58.045 56.100 -0.346 0.000 0.943 86 R CB -0.521 29.570 30.300 -0.348 0.000 0.846 86 R HN 0.451 nan 8.270 nan 0.000 0.431 87 D N 0.463 120.696 120.400 -0.277 0.000 2.123 87 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 87 D C 1.911 178.350 176.300 0.232 0.000 0.992 87 D CA 1.332 55.324 54.000 -0.013 0.000 0.833 87 D CB -0.198 40.792 40.800 0.318 0.000 0.954 87 D HN 0.328 nan 8.370 nan 0.000 0.455 88 I N 0.471 121.139 120.570 0.163 0.000 2.286 88 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 88 I C 2.424 178.643 176.117 0.170 0.000 1.115 88 I CA 1.262 62.670 61.300 0.180 0.000 1.392 88 I CB -0.712 37.303 38.000 0.025 0.000 1.065 88 I HN 0.033 nan 8.210 nan 0.000 0.418 89 G N 0.112 108.944 108.800 0.053 0.000 2.422 89 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 89 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 89 G C 1.485 176.488 174.900 0.172 0.000 1.140 89 G CA 0.352 45.488 45.100 0.061 0.000 0.775 89 G HN 0.207 nan 8.290 nan 0.000 0.545 90 Y N -0.082 120.261 120.300 0.072 0.000 2.163 90 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 90 Y C 2.577 178.461 175.900 -0.027 0.000 1.136 90 Y CA 0.110 58.202 58.100 -0.013 0.000 1.147 90 Y CB -1.144 37.292 38.460 -0.039 0.000 0.987 90 Y HN 0.273 nan 8.280 nan 0.000 0.509 91 Y N -0.819 119.594 120.300 0.189 0.000 2.165 91 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 91 Y C 2.499 178.445 175.900 0.078 0.000 1.155 91 Y CA 1.448 59.624 58.100 0.125 0.000 1.164 91 Y CB -0.743 37.807 38.460 0.149 0.000 0.978 91 Y HN 0.077 nan 8.280 nan 0.000 0.513 92 L N 0.293 121.656 121.223 0.233 0.000 2.056 92 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 92 L C 2.526 179.406 176.870 0.017 0.000 1.078 92 L CA 1.682 56.601 54.840 0.131 0.000 0.749 92 L CB -0.567 41.561 42.059 0.116 0.000 0.901 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 R N -1.358 119.109 120.500 -0.054 0.000 2.083 93 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 93 R C 2.169 178.156 176.300 -0.522 0.000 1.137 93 R CA 1.946 57.868 56.100 -0.297 0.000 0.951 93 R CB -0.283 29.834 30.300 -0.305 0.000 0.851 93 R HN 0.243 nan 8.270 nan 0.000 0.434 94 M N -0.047 119.374 119.600 -0.298 0.000 2.149 94 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 94 M C 2.028 178.283 176.300 -0.074 0.000 1.064 94 M CA 1.297 56.495 55.300 -0.171 0.000 1.102 94 M CB -0.280 32.282 32.600 -0.063 0.000 1.369 94 M HN 0.065 nan 8.290 nan 0.000 0.408 95 V N -0.341 119.563 119.914 -0.017 0.000 2.358 95 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 95 V C 2.449 178.561 176.094 0.030 0.000 1.047 95 V CA 2.085 64.412 62.300 0.044 0.000 1.035 95 V CB -1.534 30.372 31.823 0.138 0.000 0.658 95 V HN 0.661 nan 8.190 nan 0.000 0.452 96 T N -2.292 112.263 114.554 0.002 0.000 2.821 96 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 96 T C 1.917 176.705 174.700 0.146 0.000 1.046 96 T CA 1.476 63.609 62.100 0.055 0.000 1.139 96 T CB -0.529 68.359 68.868 0.033 0.000 0.871 96 T HN 0.362 nan 8.240 nan 0.000 0.454 97 Y N 1.190 121.484 120.300 -0.011 0.000 2.181 97 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 97 Y C 3.200 179.029 175.900 -0.117 0.000 1.146 97 Y CA -0.610 57.470 58.100 -0.033 0.000 1.164 97 Y CB -1.409 37.052 38.460 0.002 0.000 0.982 97 Y HN 0.366 nan 8.280 nan 0.000 0.515 98 C N -0.461 118.797 119.300 -0.070 0.000 2.440 98 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 98 C C 2.901 177.715 174.990 -0.294 0.000 1.295 98 C CA 0.526 59.281 59.018 -0.438 0.000 1.738 98 C CB -1.441 25.648 27.740 -1.086 0.000 1.987 98 C HN 0.450 nan 8.230 nan 0.000 0.492 99 L N 0.169 121.380 121.223 -0.019 0.000 2.093 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 99 L C 2.378 179.304 176.870 0.093 0.000 1.085 99 L CA 1.372 56.319 54.840 0.179 0.000 0.755 99 L CB -0.414 41.751 42.059 0.177 0.000 0.904 99 L HN 0.340 nan 8.230 nan 0.000 0.435 100 I N -0.346 120.263 120.570 0.065 0.000 2.315 100 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 100 I C 2.533 178.655 176.117 0.009 0.000 1.117 100 I CA 1.167 62.496 61.300 0.049 0.000 1.404 100 I CB -0.267 37.770 38.000 0.062 0.000 1.071 100 I HN 0.186 nan 8.210 nan 0.000 0.419 101 A N -0.012 122.793 122.820 -0.025 0.000 2.132 101 A HA 0.260 4.580 4.320 -0.000 0.000 0.213 101 A C 1.849 179.396 177.584 -0.060 0.000 1.154 101 A CA 0.821 52.821 52.037 -0.061 0.000 0.753 101 A CB -0.426 18.516 19.000 -0.096 0.000 0.826 101 A HN 0.535 nan 8.150 nan 0.000 0.469 102 G N -2.215 106.574 108.800 -0.018 0.000 2.147 102 G HA2 0.203 4.163 3.960 -0.000 0.000 0.244 102 G HA3 0.203 4.163 3.960 -0.000 0.000 0.244 102 G C 0.589 175.514 174.900 0.043 0.000 1.005 102 G CA 0.443 45.566 45.100 0.037 0.000 0.713 102 G HN 1.835 nan 8.290 nan 0.000 0.515 103 G N -2.534 106.228 108.800 -0.063 0.000 2.559 103 G HA2 0.693 4.653 3.960 -0.000 0.000 0.291 103 G HA3 0.693 4.653 3.960 -0.000 0.000 0.291 103 G C 0.630 175.324 174.900 -0.344 0.000 1.424 103 G CA 0.829 45.864 45.100 -0.107 0.000 0.786 103 G HN 1.232 nan 8.290 nan 0.000 0.485 104 T N -2.063 112.300 114.554 -0.319 0.000 3.072 104 T HA 0.134 4.484 4.350 -0.000 0.000 0.266 104 T C 2.419 176.954 174.700 -0.274 0.000 1.127 104 T CA 1.753 63.594 62.100 -0.431 0.000 1.107 104 T CB -0.244 68.196 68.868 -0.712 0.000 0.910 104 T HN 1.252 nan 8.240 nan 0.000 0.513 105 G N 3.142 111.807 108.800 -0.224 0.000 2.649 105 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 105 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 105 G C -0.437 174.301 174.900 -0.269 0.000 1.189 105 G CA 1.225 46.202 45.100 -0.204 0.000 0.777 105 G HN 0.497 nan 8.290 nan 0.000 0.602 106 P HA -0.082 nan 4.420 nan 0.000 0.218 106 P C 1.976 179.124 177.300 -0.253 0.000 1.148 106 P CA 1.410 64.307 63.100 -0.338 0.000 0.822 106 P CB -0.144 31.536 31.700 -0.034 0.000 0.784 107 M N -0.764 118.759 119.600 -0.128 0.000 2.156 107 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 107 M C 1.359 177.636 176.300 -0.039 0.000 1.067 107 M CA 1.793 57.069 55.300 -0.040 0.000 1.131 107 M CB -0.373 32.239 32.600 0.020 0.000 1.368 107 M HN -0.247 nan 8.290 nan 0.000 0.416 108 D N 0.337 120.708 120.400 -0.047 0.000 2.084 108 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 108 D C 1.815 178.057 176.300 -0.097 0.000 0.990 108 D CA 1.711 55.700 54.000 -0.019 0.000 0.826 108 D CB -0.306 40.484 40.800 -0.016 0.000 0.971 108 D HN 0.557 nan 8.370 nan 0.000 0.453 109 E N -0.927 119.132 120.200 -0.235 0.000 2.107 109 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 109 E C 1.492 178.005 176.600 -0.145 0.000 0.982 109 E CA 0.819 57.054 56.400 -0.276 0.000 0.809 109 E CB 0.075 29.475 29.700 -0.500 0.000 0.756 109 E HN 0.280 nan 8.360 nan 0.000 0.459 110 Y N -0.896 119.374 120.300 -0.050 0.000 2.509 110 Y HA 0.217 4.767 4.550 -0.000 0.000 0.270 110 Y C 1.660 177.488 175.900 -0.120 0.000 1.103 110 Y CA 0.151 58.203 58.100 -0.080 0.000 1.278 110 Y CB 0.134 38.552 38.460 -0.070 0.000 1.087 110 Y HN 0.093 nan 8.280 nan 0.000 0.542 111 L N -1.949 119.279 121.223 0.007 0.000 2.664 111 L HA 0.113 4.452 4.340 -0.000 0.000 0.198 111 L C 1.765 178.581 176.870 -0.090 0.000 1.057 111 L CA 0.289 55.070 54.840 -0.098 0.000 0.871 111 L CB -0.057 41.871 42.059 -0.218 0.000 1.364 111 L HN -0.166 nan 8.230 nan 0.000 0.483 112 I N 1.709 122.247 120.570 -0.053 0.000 2.099 112 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 112 I C 1.552 177.652 176.117 -0.027 0.000 1.066 112 I CA 1.100 62.382 61.300 -0.031 0.000 1.324 112 I CB -1.692 36.313 38.000 0.008 0.000 1.037 112 I HN 0.242 nan 8.210 nan 0.000 0.401 113 A N 0.903 123.711 122.820 -0.020 0.000 2.540 113 A HA 0.343 4.663 4.320 -0.000 0.000 0.264 113 A C 1.458 179.036 177.584 -0.011 0.000 1.080 113 A CA 0.887 52.916 52.037 -0.015 0.000 0.776 113 A CB -0.929 18.062 19.000 -0.015 0.000 1.011 113 A HN 0.895 nan 8.150 nan 0.000 0.514 114 G N 1.985 110.779 108.800 -0.009 0.000 2.175 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G C 0.808 175.708 174.900 -0.000 0.000 0.982 114 G CA 0.499 45.599 45.100 -0.001 0.000 0.641 114 G HN 1.045 nan 8.290 nan 0.000 0.527 115 I N 2.277 122.838 120.570 -0.015 0.000 2.315 115 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 115 I C 2.512 178.622 176.117 -0.012 0.000 1.117 115 I CA 2.443 63.730 61.300 -0.022 0.000 1.404 115 I CB -0.161 37.813 38.000 -0.042 0.000 1.071 115 I HN 0.392 nan 8.210 nan 0.000 0.419 116 D N 0.082 120.474 120.400 -0.014 0.000 2.117 116 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 116 D C 1.761 178.058 176.300 -0.006 0.000 0.987 116 D CA 1.623 55.614 54.000 -0.015 0.000 0.829 116 D CB -0.842 39.947 40.800 -0.019 0.000 0.961 116 D HN 0.508 nan 8.370 nan 0.000 0.460 117 E N -0.168 120.033 120.200 0.003 0.000 2.106 117 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 117 E C 2.201 178.826 176.600 0.041 0.000 0.984 117 E CA 0.294 56.699 56.400 0.008 0.000 0.806 117 E CB 0.052 29.757 29.700 0.008 0.000 0.750 117 E HN 0.214 nan 8.360 nan 0.000 0.458 118 I N 2.053 122.671 120.570 0.079 0.000 2.179 118 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 118 I C 1.858 178.101 176.117 0.209 0.000 1.088 118 I CA 1.283 62.696 61.300 0.189 0.000 1.357 118 I CB -1.141 36.934 38.000 0.125 0.000 1.051 118 I HN 0.094 nan 8.210 nan 0.000 0.409 119 N N 0.399 119.151 118.700 0.086 0.000 2.244 119 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 119 N C 2.003 177.526 175.510 0.022 0.000 1.016 119 N CA 0.872 53.952 53.050 0.051 0.000 0.866 119 N CB -0.262 38.214 38.487 -0.017 0.000 0.980 119 N HN 0.347 nan 8.380 nan 0.000 0.430 120 R N 0.027 120.527 120.500 0.000 0.000 2.073 120 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 120 R C 1.776 178.043 176.300 -0.056 0.000 1.120 120 R CA 1.267 57.347 56.100 -0.034 0.000 0.967 120 R CB -0.150 30.127 30.300 -0.038 0.000 0.862 120 R HN 0.149 nan 8.270 nan 0.000 0.436 121 T N 0.173 114.681 114.554 -0.077 0.000 2.708 121 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 121 T C 1.010 175.491 174.700 -0.364 0.000 1.037 121 T CA 1.310 63.264 62.100 -0.243 0.000 1.146 121 T CB -0.140 68.517 68.868 -0.352 0.000 0.865 121 T HN 0.133 nan 8.240 nan 0.000 0.435 122 F N 1.000 120.942 119.950 -0.013 0.000 2.732 122 F HA 0.305 4.832 4.527 -0.000 0.000 0.303 122 F C 0.795 176.578 175.800 -0.028 0.000 1.110 122 F CA -0.366 57.630 58.000 -0.006 0.000 1.355 122 F CB -0.448 38.565 39.000 0.021 0.000 1.081 122 F HN 0.088 nan 8.300 nan 0.000 0.565 123 E N 1.330 121.560 120.200 0.050 0.000 2.230 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 123 E C -0.854 175.699 176.600 -0.080 0.000 1.309 123 E CA 0.037 56.418 56.400 -0.031 0.000 0.697 123 E CB -1.414 28.260 29.700 -0.042 0.000 1.146 123 E HN 0.364 nan 8.360 nan 0.000 0.363 124 L N 0.630 121.805 121.223 -0.080 0.000 2.307 124 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 124 L C 0.579 177.146 176.870 -0.506 0.000 1.023 124 L CA -0.651 54.069 54.840 -0.200 0.000 0.810 124 L CB 1.851 44.020 42.059 0.184 0.000 1.231 124 L HN 0.016 nan 8.230 nan 0.000 0.423 125 S N 3.264 118.144 115.700 -1.368 0.000 2.499 125 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 125 S C -1.622 172.636 174.600 -0.571 0.000 1.257 125 S CA -1.286 56.245 58.200 -1.115 0.000 1.050 125 S CB 1.142 63.328 63.200 -1.690 0.000 0.937 125 S HN 0.378 nan 8.310 nan 0.000 0.490 126 P HA -0.014 nan 4.420 nan 0.000 0.220 126 P C 1.311 178.629 177.300 0.030 0.000 1.148 126 P CA 0.746 63.861 63.100 0.024 0.000 0.803 126 P CB 0.069 31.758 31.700 -0.019 0.000 0.782 127 S N -1.324 114.301 115.700 -0.124 0.000 2.383 127 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 127 S C 1.515 176.146 174.600 0.050 0.000 1.030 127 S CA 1.039 59.224 58.200 -0.027 0.000 1.002 127 S CB -0.999 62.149 63.200 -0.087 0.000 0.829 127 S HN 0.211 nan 8.310 nan 0.000 0.467 128 W N 1.077 122.179 121.300 -0.330 0.000 2.333 128 W HA -0.072 4.588 4.660 -0.000 0.000 0.316 128 W C 2.068 178.404 176.519 -0.305 0.000 1.215 128 W CA 0.348 57.442 57.345 -0.419 0.000 1.278 128 W CB -1.701 27.404 29.460 -0.592 0.000 1.154 128 W HN 0.408 nan 8.180 nan 0.000 0.486 129 Y N -0.282 120.088 120.300 0.116 0.000 2.352 129 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 129 Y C 2.472 178.309 175.900 -0.105 0.000 1.136 129 Y CA 1.104 59.153 58.100 -0.086 0.000 1.227 129 Y CB -1.097 37.238 38.460 -0.207 0.000 0.991 129 Y HN -0.130 nan 8.280 nan 0.000 0.545 130 I N -0.497 120.145 120.570 0.120 0.000 2.252 130 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 130 I C 2.376 178.555 176.117 0.103 0.000 1.102 130 I CA 1.087 62.444 61.300 0.095 0.000 1.385 130 I CB -0.211 37.855 38.000 0.111 0.000 1.064 130 I HN 0.149 nan 8.210 nan 0.000 0.414 131 E N 1.078 121.372 120.200 0.157 0.000 2.058 131 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 131 E C 2.295 178.945 176.600 0.083 0.000 0.997 131 E CA 1.594 58.080 56.400 0.143 0.000 0.801 131 E CB -0.280 29.561 29.700 0.235 0.000 0.746 131 E HN 0.465 nan 8.360 nan 0.000 0.450 132 A N 0.745 123.583 122.820 0.030 0.000 1.933 132 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 132 A C 2.420 180.044 177.584 0.066 0.000 1.175 132 A CA 1.237 53.269 52.037 -0.008 0.000 0.628 132 A CB -0.650 18.293 19.000 -0.096 0.000 0.814 132 A HN 0.238 nan 8.150 nan 0.000 0.444 133 L N -1.123 120.124 121.223 0.041 0.000 2.109 133 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 133 L C 2.524 179.452 176.870 0.096 0.000 1.086 133 L CA 1.448 56.330 54.840 0.069 0.000 0.760 133 L CB -0.387 41.700 42.059 0.045 0.000 0.910 133 L HN 0.327 nan 8.230 nan 0.000 0.437 134 K N -0.750 119.703 120.400 0.088 0.000 2.097 134 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 134 K C 2.098 178.732 176.600 0.057 0.000 1.050 134 K CA 1.484 57.811 56.287 0.067 0.000 0.938 134 K CB -0.242 32.297 32.500 0.064 0.000 0.718 134 K HN 0.174 nan 8.250 nan 0.000 0.442 135 Y N 1.614 121.902 120.300 -0.020 0.000 2.145 135 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 135 Y C 1.796 177.677 175.900 -0.032 0.000 1.145 135 Y CA 1.440 59.518 58.100 -0.037 0.000 1.148 135 Y CB -0.120 38.310 38.460 -0.050 0.000 0.981 135 Y HN -0.073 nan 8.280 nan 0.000 0.507 136 I N 0.257 120.899 120.570 0.119 0.000 2.208 136 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 136 I C 2.517 178.612 176.117 -0.038 0.000 1.097 136 I CA 1.483 62.821 61.300 0.064 0.000 1.363 136 I CB -0.498 37.608 38.000 0.177 0.000 1.051 136 I HN 0.210 nan 8.210 nan 0.000 0.413 137 K N 0.989 121.382 120.400 -0.012 0.000 2.009 137 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 137 K C 2.114 178.488 176.600 -0.377 0.000 1.049 137 K CA 1.813 58.068 56.287 -0.054 0.000 0.929 137 K CB -0.247 32.258 32.500 0.007 0.000 0.714 137 K HN 0.332 nan 8.250 nan 0.000 0.440 138 A N 1.022 123.653 122.820 -0.315 0.000 2.209 138 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 138 A C 1.127 178.442 177.584 -0.448 0.000 1.158 138 A CA 0.970 52.798 52.037 -0.348 0.000 0.742 138 A CB -0.051 18.796 19.000 -0.255 0.000 0.790 138 A HN 0.328 nan 8.150 nan 0.000 0.472 139 N N -1.169 117.209 118.700 -0.536 0.000 2.160 139 N HA 0.017 4.757 4.740 -0.000 0.000 0.226 139 N C 0.653 176.014 175.510 -0.248 0.000 1.256 139 N CA 0.530 53.317 53.050 -0.439 0.000 0.890 139 N CB 0.173 38.271 38.487 -0.649 0.000 1.116 139 N HN 0.797 nan 8.380 nan 0.000 0.517 140 H N -0.151 118.863 119.070 -0.094 0.000 2.495 140 H HA 0.203 4.759 4.556 -0.000 0.000 0.287 140 H C 1.559 176.872 175.328 -0.025 0.000 1.033 140 H CA 1.121 57.148 56.048 -0.035 0.000 1.307 140 H CB -0.457 29.302 29.762 -0.005 0.000 1.401 140 H HN 0.121 nan 8.280 nan 0.000 0.555 141 G N 0.147 109.010 108.800 0.104 0.000 2.155 141 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 141 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 141 G C 0.126 175.137 174.900 0.184 0.000 0.983 141 G CA 0.452 45.614 45.100 0.104 0.000 0.676 141 G HN 0.461 nan 8.290 nan 0.000 0.528 142 L N 0.385 121.840 121.223 0.386 0.000 2.479 142 L HA 0.678 5.018 4.340 -0.000 0.000 0.248 142 L C 1.067 178.014 176.870 0.127 0.000 1.205 142 L CA 0.195 55.122 54.840 0.145 0.000 0.817 142 L CB 1.200 43.211 42.059 -0.079 0.000 1.162 142 L HN 0.556 nan 8.230 nan 0.000 0.486 143 S N -1.197 114.536 115.700 0.056 0.000 2.625 143 S HA 0.822 5.292 4.470 -0.000 0.000 0.271 143 S C -0.236 174.375 174.600 0.019 0.000 1.161 143 S CA -0.293 57.933 58.200 0.044 0.000 0.820 143 S CB 1.372 64.592 63.200 0.033 0.000 1.137 143 S HN 1.323 nan 8.310 nan 0.000 0.470 144 G N 1.442 110.250 108.800 0.014 0.000 2.569 144 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.259 144 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.259 144 G C -0.003 174.894 174.900 -0.004 0.000 1.263 144 G CA 0.655 45.758 45.100 0.005 0.000 0.928 144 G HN 0.806 nan 8.290 nan 0.000 0.572 145 D N 0.378 120.773 120.400 -0.008 0.000 2.218 145 D HA 0.099 4.739 4.640 -0.000 0.000 0.204 145 D C 2.717 178.999 176.300 -0.032 0.000 0.976 145 D CA 2.070 56.059 54.000 -0.018 0.000 0.853 145 D CB -0.642 40.152 40.800 -0.011 0.000 0.939 145 D HN 0.852 nan 8.370 nan 0.000 0.481 146 A N 0.845 123.649 122.820 -0.027 0.000 1.933 146 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 146 A C 2.291 179.822 177.584 -0.088 0.000 1.175 146 A CA 1.988 53.999 52.037 -0.044 0.000 0.628 146 A CB -0.551 18.430 19.000 -0.032 0.000 0.814 146 A HN 0.238 nan 8.150 nan 0.000 0.444 147 A N -0.553 122.226 122.820 -0.068 0.000 1.897 147 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 147 A C 2.193 179.746 177.584 -0.052 0.000 1.181 147 A CA 1.560 53.555 52.037 -0.070 0.000 0.620 147 A CB -0.842 18.195 19.000 0.061 0.000 0.821 147 A HN 0.377 nan 8.150 nan 0.000 0.443 148 V N 0.067 119.955 119.914 -0.044 0.000 2.295 148 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 148 V C 2.494 178.514 176.094 -0.124 0.000 1.049 148 V CA 2.315 64.581 62.300 -0.057 0.000 1.024 148 V CB -0.742 31.053 31.823 -0.046 0.000 0.648 148 V HN 0.685 nan 8.190 nan 0.000 0.447 149 E N 0.023 120.129 120.200 -0.156 0.000 2.046 149 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 149 E C 2.341 178.700 176.600 -0.401 0.000 0.982 149 E CA 1.172 57.396 56.400 -0.294 0.000 0.800 149 E CB -0.191 29.392 29.700 -0.197 0.000 0.756 149 E HN 0.540 nan 8.360 nan 0.000 0.449 150 A N 1.536 124.237 122.820 -0.199 0.000 1.908 150 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 150 A C 1.890 179.436 177.584 -0.064 0.000 1.181 150 A CA 1.786 53.760 52.037 -0.104 0.000 0.627 150 A CB -0.660 18.223 19.000 -0.195 0.000 0.818 150 A HN 0.231 nan 8.150 nan 0.000 0.445 151 N N 0.326 118.993 118.700 -0.056 0.000 2.223 151 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 151 N C 2.042 177.550 175.510 -0.003 0.000 1.016 151 N CA 1.694 54.766 53.050 0.036 0.000 0.863 151 N CB -0.437 38.087 38.487 0.063 0.000 0.983 151 N HN 0.670 nan 8.380 nan 0.000 0.429 152 S N -0.375 115.243 115.700 -0.136 0.000 2.399 152 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 152 S C 1.753 176.339 174.600 -0.024 0.000 1.022 152 S CA 0.684 58.802 58.200 -0.137 0.000 0.983 152 S CB -0.523 62.504 63.200 -0.289 0.000 0.803 152 S HN 0.252 nan 8.310 nan 0.000 0.480 153 Y N 1.644 121.992 120.300 0.080 0.000 2.286 153 Y HA 0.307 4.857 4.550 -0.000 0.000 0.293 153 Y C 2.240 178.256 175.900 0.194 0.000 1.124 153 Y CA -0.211 57.956 58.100 0.113 0.000 1.178 153 Y CB -0.831 37.666 38.460 0.061 0.000 1.010 153 Y HN 0.218 nan 8.280 nan 0.000 0.536 154 L N -0.422 120.975 121.223 0.290 0.000 2.093 154 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 154 L C 1.923 178.919 176.870 0.210 0.000 1.085 154 L CA 1.345 56.331 54.840 0.243 0.000 0.755 154 L CB -0.387 41.789 42.059 0.194 0.000 0.904 154 L HN 0.096 nan 8.230 nan 0.000 0.435 155 D N -1.169 119.340 120.400 0.182 0.000 2.178 155 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 155 D C 1.877 178.289 176.300 0.186 0.000 0.974 155 D CA 1.003 55.092 54.000 0.148 0.000 0.841 155 D CB 0.017 40.883 40.800 0.110 0.000 0.953 155 D HN 0.318 nan 8.370 nan 0.000 0.478 156 Y N 1.732 122.103 120.300 0.118 0.000 2.145 156 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 156 Y C 2.253 178.228 175.900 0.124 0.000 1.145 156 Y CA 1.779 59.952 58.100 0.121 0.000 1.148 156 Y CB -0.324 38.236 38.460 0.168 0.000 0.981 156 Y HN -0.064 nan 8.280 nan 0.000 0.507 157 A N 0.347 123.301 122.820 0.224 0.000 1.933 157 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 157 A C 2.284 179.917 177.584 0.082 0.000 1.175 157 A CA 1.914 54.047 52.037 0.159 0.000 0.628 157 A CB -1.139 18.066 19.000 0.341 0.000 0.814 157 A HN 0.597 nan 8.150 nan 0.000 0.444 158 I N 0.021 120.643 120.570 0.087 0.000 2.315 158 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 158 I C 2.062 178.188 176.117 0.014 0.000 1.117 158 I CA 1.026 62.361 61.300 0.058 0.000 1.404 158 I CB -0.321 37.721 38.000 0.070 0.000 1.071 158 I HN 0.359 nan 8.210 nan 0.000 0.419 159 N N 0.835 119.523 118.700 -0.021 0.000 2.331 159 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 159 N C 1.836 177.281 175.510 -0.108 0.000 1.019 159 N CA 1.286 54.303 53.050 -0.054 0.000 0.881 159 N CB 0.010 38.466 38.487 -0.052 0.000 0.972 159 N HN 0.316 nan 8.380 nan 0.000 0.435 160 A N 0.659 123.372 122.820 -0.178 0.000 2.066 160 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 160 A C 2.046 179.588 177.584 -0.070 0.000 1.157 160 A CA 0.568 52.500 52.037 -0.175 0.000 0.670 160 A CB -0.226 18.627 19.000 -0.246 0.000 0.804 160 A HN 0.173 nan 8.150 nan 0.000 0.453 161 L N 0.058 121.265 121.223 -0.028 0.000 2.592 161 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 161 L C 0.636 177.504 176.870 -0.003 0.000 1.127 161 L CA 0.256 55.097 54.840 0.002 0.000 0.884 161 L CB -0.026 42.057 42.059 0.040 0.000 1.065 161 L HN 0.470 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.694 115.700 -0.010 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.207 63.200 0.012 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517