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 1fn3_1_B 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 0.000 176.125 176.094 0.052 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 H N 6.032 125.076 119.070 -0.043 0.000 3.145 2 H HA 0.522 5.085 4.556 0.011 0.000 0.263 2 H C -0.739 174.564 175.328 -0.042 0.000 1.057 2 H CA 0.153 56.178 56.048 -0.038 0.000 1.477 2 H CB 0.418 30.164 29.762 -0.027 0.000 1.529 2 H HN 0.432 nan 8.280 nan 0.000 0.508 3 L N 4.057 125.302 121.223 0.037 0.000 2.464 3 L HA 0.202 4.548 4.340 0.011 0.000 0.266 3 L C -0.103 176.721 176.870 -0.077 0.000 0.965 3 L CA -0.721 54.084 54.840 -0.059 0.000 0.833 3 L CB 2.427 44.453 42.059 -0.055 0.000 1.296 3 L HN 0.553 nan 8.230 nan 0.000 0.405 4 T N 1.505 115.998 114.554 -0.102 0.000 2.918 4 T HA 0.173 4.530 4.350 0.011 0.000 0.302 4 T C -1.861 172.803 174.700 -0.060 0.000 1.045 4 T CA -1.039 61.010 62.100 -0.085 0.000 1.114 4 T CB 0.767 69.582 68.868 -0.088 0.000 0.965 4 T HN 0.465 nan 8.240 nan 0.000 0.540 5 P HA 0.123 nan 4.420 nan 0.000 0.245 5 P C 0.489 177.768 177.300 -0.034 0.000 1.212 5 P CA 0.510 63.587 63.100 -0.037 0.000 0.774 5 P CB 0.534 32.216 31.700 -0.029 0.000 0.999 6 E N 1.188 121.364 120.200 -0.039 0.000 2.118 6 E HA -0.007 4.350 4.350 0.011 0.000 0.203 6 E C 1.607 178.186 176.600 -0.034 0.000 0.958 6 E CA 0.675 57.055 56.400 -0.033 0.000 0.957 6 E CB -0.716 28.964 29.700 -0.034 0.000 1.205 6 E HN 0.156 nan 8.360 nan 0.000 0.494 7 E N 1.058 121.233 120.200 -0.041 0.000 2.501 7 E HA -0.162 4.195 4.350 0.011 0.000 0.203 7 E C 1.440 178.012 176.600 -0.047 0.000 1.072 7 E CA 0.401 56.776 56.400 -0.040 0.000 0.885 7 E CB 0.022 29.694 29.700 -0.046 0.000 0.813 7 E HN 0.012 nan 8.360 nan 0.000 0.556 8 K N 0.978 121.347 120.400 -0.053 0.000 2.262 8 K HA -0.018 4.309 4.320 0.011 0.000 0.200 8 K C 1.901 178.476 176.600 -0.042 0.000 1.049 8 K CA 0.749 56.996 56.287 -0.067 0.000 0.979 8 K CB 0.179 32.636 32.500 -0.072 0.000 0.773 8 K HN 0.094 nan 8.250 nan 0.000 0.474 9 S N -0.551 115.135 115.700 -0.024 0.000 2.786 9 S HA 0.115 4.592 4.470 0.011 0.000 0.223 9 S C 0.927 175.531 174.600 0.007 0.000 0.956 9 S CA 0.465 58.661 58.200 -0.006 0.000 0.961 9 S CB 0.265 63.461 63.200 -0.007 0.000 0.784 9 S HN 0.261 nan 8.310 nan 0.000 0.519 10 A N -0.517 122.307 122.820 0.006 0.000 2.530 10 A HA 0.502 4.829 4.320 0.011 0.000 0.214 10 A C 1.292 178.926 177.584 0.083 0.000 1.352 10 A CA 0.453 52.508 52.037 0.030 0.000 1.035 10 A CB 0.164 19.167 19.000 0.005 0.000 1.296 10 A HN 0.771 nan 8.150 nan 0.000 0.563 11 V N -1.225 118.694 119.914 0.008 0.000 3.605 11 V HA 0.196 4.323 4.120 0.011 0.000 0.284 11 V C 1.440 177.424 176.094 -0.185 0.000 1.386 11 V CA 2.115 64.332 62.300 -0.138 0.000 1.053 11 V CB 0.892 32.508 31.823 -0.346 0.000 0.857 11 V HN 0.408 nan 8.190 nan 0.000 0.436 12 T N -0.235 114.305 114.554 -0.022 0.000 2.955 12 T HA 0.423 4.780 4.350 0.011 0.000 0.251 12 T C 0.903 175.701 174.700 0.164 0.000 1.002 12 T CA 0.714 62.829 62.100 0.026 0.000 0.970 12 T CB 0.182 69.023 68.868 -0.045 0.000 1.091 12 T HN 0.455 nan 8.240 nan 0.000 0.495 13 A N 1.249 124.145 122.820 0.127 0.000 3.095 13 A HA 0.741 5.068 4.320 0.011 0.000 0.301 13 A C 0.366 178.011 177.584 0.100 0.000 1.432 13 A CA -0.204 51.901 52.037 0.114 0.000 1.140 13 A CB -0.498 18.539 19.000 0.062 0.000 1.174 13 A HN 0.546 nan 8.150 nan 0.000 0.546 14 L N -0.944 120.366 121.223 0.146 0.000 5.542 14 L HA 0.068 4.415 4.340 0.011 0.000 0.566 14 L C 1.257 178.192 176.870 0.108 0.000 0.655 14 L CA -0.033 54.801 54.840 -0.010 0.000 2.390 14 L CB -0.354 41.666 42.059 -0.065 0.000 2.032 14 L HN 0.818 nan 8.230 nan 0.000 0.577 15 W N 0.914 122.300 121.300 0.142 0.000 2.576 15 W HA 0.111 4.777 4.660 0.011 0.000 0.275 15 W C 1.352 177.978 176.519 0.178 0.000 1.241 15 W CA 1.251 58.737 57.345 0.236 0.000 1.328 15 W CB 0.088 29.697 29.460 0.247 0.000 1.092 15 W HN 0.210 nan 8.180 nan 0.000 0.586 16 G N 1.267 110.152 108.800 0.141 0.000 2.559 16 G HA2 -0.233 3.734 3.960 0.011 0.000 0.216 16 G HA3 -0.233 3.734 3.960 0.011 0.000 0.216 16 G C 1.429 176.314 174.900 -0.026 0.000 1.126 16 G CA 0.366 45.481 45.100 0.026 0.000 0.778 16 G HN 0.225 nan 8.290 nan 0.000 0.543 17 K N -0.155 120.260 120.400 0.025 0.000 2.444 17 K HA 0.237 4.564 4.320 0.011 0.000 0.193 17 K C 0.381 177.055 176.600 0.123 0.000 1.024 17 K CA -0.253 56.099 56.287 0.108 0.000 1.077 17 K CB 0.738 33.352 32.500 0.190 0.000 0.833 17 K HN 0.208 nan 8.250 nan 0.000 0.517 18 V N 1.402 121.254 119.914 -0.103 0.000 3.134 18 V HA 0.147 4.273 4.120 0.011 0.000 0.313 18 V C -0.256 175.645 176.094 -0.320 0.000 1.069 18 V CA -0.712 61.422 62.300 -0.278 0.000 1.048 18 V CB 1.585 33.023 31.823 -0.643 0.000 1.119 18 V HN 0.201 nan 8.190 nan 0.000 0.461 19 N N 2.499 121.018 118.700 -0.301 0.000 2.851 19 N HA 0.183 4.929 4.740 0.011 0.000 0.248 19 N C 0.681 176.079 175.510 -0.187 0.000 1.221 19 N CA -0.164 52.765 53.050 -0.201 0.000 0.847 19 N CB 1.578 39.989 38.487 -0.127 0.000 1.150 19 N HN 0.477 nan 8.380 nan 0.000 0.507 20 V N 1.208 121.013 119.914 -0.181 0.000 2.736 20 V HA -0.265 3.861 4.120 0.011 0.000 0.262 20 V C 1.340 177.414 176.094 -0.032 0.000 1.114 20 V CA 1.697 63.956 62.300 -0.069 0.000 1.133 20 V CB -0.257 31.581 31.823 0.025 0.000 0.703 20 V HN 0.485 nan 8.190 nan 0.000 0.495 21 D N -0.162 120.210 120.400 -0.047 0.000 2.144 21 D HA -0.091 4.556 4.640 0.011 0.000 0.207 21 D C 2.252 178.534 176.300 -0.029 0.000 0.970 21 D CA 1.566 55.549 54.000 -0.028 0.000 0.853 21 D CB -0.072 40.711 40.800 -0.027 0.000 1.007 21 D HN 0.783 nan 8.370 nan 0.000 0.469 22 E N 0.042 120.218 120.200 -0.041 0.000 2.166 22 E HA 0.024 4.381 4.350 0.011 0.000 0.192 22 E C 2.021 178.603 176.600 -0.031 0.000 0.967 22 E CA 0.264 56.648 56.400 -0.027 0.000 0.840 22 E CB -0.246 29.442 29.700 -0.020 0.000 0.795 22 E HN -0.055 nan 8.360 nan 0.000 0.470 23 V N 1.932 121.795 119.914 -0.086 0.000 2.244 23 V HA -0.169 3.957 4.120 0.011 0.000 0.244 23 V C 2.538 178.563 176.094 -0.116 0.000 1.042 23 V CA 2.250 64.438 62.300 -0.186 0.000 1.006 23 V CB -0.959 30.623 31.823 -0.402 0.000 0.641 23 V HN 0.555 nan 8.190 nan 0.000 0.446 24 G N -0.260 108.491 108.800 -0.081 0.000 2.469 24 G HA2 -0.199 3.767 3.960 0.011 0.000 0.220 24 G HA3 -0.199 3.767 3.960 0.011 0.000 0.220 24 G C 1.474 176.363 174.900 -0.019 0.000 1.136 24 G CA 1.019 46.103 45.100 -0.026 0.000 0.759 24 G HN 0.633 nan 8.290 nan 0.000 0.562 25 G N 0.021 108.812 108.800 -0.015 0.000 2.880 25 G HA2 0.151 4.118 3.960 0.011 0.000 0.209 25 G HA3 0.151 4.118 3.960 0.011 0.000 0.209 25 G C 1.373 176.274 174.900 0.002 0.000 1.157 25 G CA 0.942 46.041 45.100 -0.001 0.000 0.779 25 G HN 0.593 nan 8.290 nan 0.000 0.539 26 E N 0.635 120.832 120.200 -0.004 0.000 2.086 26 E HA 0.217 4.573 4.350 0.011 0.000 0.190 26 E C 2.555 179.164 176.600 0.016 0.000 0.975 26 E CA 1.019 57.428 56.400 0.015 0.000 0.813 26 E CB -0.300 29.425 29.700 0.043 0.000 0.768 26 E HN 0.145 nan 8.360 nan 0.000 0.457 27 A N 1.340 124.158 122.820 -0.003 0.000 1.883 27 A HA -0.146 4.181 4.320 0.011 0.000 0.217 27 A C 2.278 179.878 177.584 0.027 0.000 1.186 27 A CA 1.514 53.553 52.037 0.003 0.000 0.624 27 A CB -0.893 18.092 19.000 -0.025 0.000 0.822 27 A HN 0.429 nan 8.150 nan 0.000 0.444 28 L N -0.749 120.490 121.223 0.028 0.000 2.217 28 L HA 0.031 4.378 4.340 0.011 0.000 0.211 28 L C 2.329 179.237 176.870 0.063 0.000 1.107 28 L CA 1.212 56.087 54.840 0.058 0.000 0.783 28 L CB -0.292 41.789 42.059 0.036 0.000 0.919 28 L HN 0.395 nan 8.230 nan 0.000 0.442 29 G N -1.035 107.789 108.800 0.040 0.000 2.464 29 G HA2 -0.209 3.758 3.960 0.011 0.000 0.217 29 G HA3 -0.209 3.758 3.960 0.011 0.000 0.217 29 G C 1.689 176.607 174.900 0.029 0.000 1.138 29 G CA 0.221 45.346 45.100 0.041 0.000 0.793 29 G HN 0.264 nan 8.290 nan 0.000 0.539 30 R N -0.685 119.825 120.500 0.018 0.000 2.193 30 R HA 0.173 4.519 4.340 0.011 0.000 0.213 30 R C 2.311 178.591 176.300 -0.033 0.000 1.055 30 R CA 0.343 56.434 56.100 -0.014 0.000 0.995 30 R CB -0.181 30.112 30.300 -0.012 0.000 0.893 30 R HN 0.371 nan 8.270 nan 0.000 0.459 31 L N 0.326 121.565 121.223 0.027 0.000 2.027 31 L HA -0.097 4.250 4.340 0.011 0.000 0.206 31 L C 1.430 178.317 176.870 0.029 0.000 1.074 31 L CA 1.658 56.539 54.840 0.069 0.000 0.745 31 L CB -0.153 41.991 42.059 0.142 0.000 0.898 31 L HN 0.106 nan 8.230 nan 0.000 0.433 32 L N -1.278 119.985 121.223 0.067 0.000 2.551 32 L HA -0.059 4.288 4.340 0.011 0.000 0.228 32 L C 1.988 178.841 176.870 -0.029 0.000 1.153 32 L CA 0.543 55.418 54.840 0.058 0.000 0.851 32 L CB -0.586 41.565 42.059 0.153 0.000 0.959 32 L HN 0.104 nan 8.230 nan 0.000 0.451 33 V N -1.917 117.960 119.914 -0.062 0.000 2.283 33 V HA -0.126 4.001 4.120 0.011 0.000 0.239 33 V C 2.122 178.106 176.094 -0.185 0.000 1.035 33 V CA 1.360 63.602 62.300 -0.098 0.000 1.018 33 V CB -0.284 31.486 31.823 -0.088 0.000 0.658 33 V HN 0.161 nan 8.190 nan 0.000 0.459 34 V N -1.454 118.292 119.914 -0.280 0.000 2.232 34 V HA -0.123 4.004 4.120 0.011 0.000 0.239 34 V C 1.157 176.924 176.094 -0.545 0.000 1.040 34 V CA 1.193 63.221 62.300 -0.454 0.000 0.996 34 V CB -0.777 30.589 31.823 -0.762 0.000 0.638 34 V HN 0.498 nan 8.190 nan 0.000 0.453 35 Y N 2.174 122.227 120.300 -0.411 0.000 2.636 35 Y HA 0.344 4.901 4.550 0.011 0.000 0.334 35 Y C -2.027 173.332 175.900 -0.902 0.000 1.286 35 Y CA -3.387 54.197 58.100 -0.860 0.000 1.688 35 Y CB -0.759 37.408 38.460 -0.487 0.000 1.662 35 Y HN 0.348 nan 8.280 nan 0.000 0.465 36 P HA -0.004 nan 4.420 nan 0.000 0.259 36 P C -0.107 177.119 177.300 -0.122 0.000 1.480 36 P CA 0.246 63.148 63.100 -0.329 0.000 0.842 36 P CB -0.686 30.902 31.700 -0.186 0.000 1.513 37 W N -0.797 120.575 121.300 0.120 0.000 3.290 37 W HA 0.155 4.821 4.660 0.010 0.000 0.287 37 W C 1.175 177.767 176.519 0.121 0.000 1.288 37 W CA 0.460 57.852 57.345 0.078 0.000 1.725 37 W CB -1.279 28.218 29.460 0.061 0.000 1.103 37 W HN -0.018 nan 8.180 nan 0.000 0.670 38 T N -2.917 111.774 114.554 0.229 0.000 3.086 38 T HA 0.061 4.417 4.350 0.011 0.000 0.250 38 T C 1.377 176.189 174.700 0.188 0.000 1.074 38 T CA 0.119 62.400 62.100 0.301 0.000 0.988 38 T CB -0.050 68.932 68.868 0.190 0.000 0.988 38 T HN 0.218 nan 8.240 nan 0.000 0.530 39 Q N 1.092 120.956 119.800 0.105 0.000 2.435 39 Q HA 0.047 4.393 4.340 0.011 0.000 0.207 39 Q C 2.321 178.273 176.000 -0.079 0.000 0.956 39 Q CA 0.446 56.276 55.803 0.045 0.000 0.917 39 Q CB -0.041 28.738 28.738 0.068 0.000 0.997 39 Q HN 0.692 nan 8.270 nan 0.000 0.497 40 R N -0.266 120.128 120.500 -0.177 0.000 2.152 40 R HA -0.107 4.240 4.340 0.011 0.000 0.232 40 R C 1.210 177.243 176.300 -0.445 0.000 1.117 40 R CA 1.273 57.157 56.100 -0.360 0.000 0.981 40 R CB -0.423 29.549 30.300 -0.547 0.000 0.870 40 R HN 0.184 nan 8.270 nan 0.000 0.451 41 F N 0.391 120.077 119.950 -0.440 0.000 2.569 41 F HA 0.195 4.727 4.527 0.009 0.000 0.295 41 F C 0.825 176.264 175.800 -0.602 0.000 1.115 41 F CA -0.042 57.631 58.000 -0.545 0.000 1.450 41 F CB -0.086 38.490 39.000 -0.707 0.000 1.107 41 F HN -0.153 nan 8.300 nan 0.000 0.563 42 F N 0.142 120.003 119.950 -0.148 0.000 2.701 42 F HA 0.321 4.854 4.527 0.009 0.000 0.315 42 F C 1.360 176.979 175.800 -0.301 0.000 1.277 42 F CA -0.593 57.023 58.000 -0.641 0.000 1.180 42 F CB 0.047 38.509 39.000 -0.898 0.000 1.273 42 F HN -0.112 nan 8.300 nan 0.000 0.532 43 E N 1.415 121.601 120.200 -0.023 0.000 2.033 43 E HA -0.119 4.238 4.350 0.011 0.000 0.189 43 E C 1.572 178.258 176.600 0.143 0.000 0.979 43 E CA 1.076 57.505 56.400 0.049 0.000 0.802 43 E CB 0.141 29.850 29.700 0.015 0.000 0.763 43 E HN 0.271 nan 8.360 nan 0.000 0.449 44 S N -0.238 115.572 115.700 0.184 0.000 3.864 44 S HA 0.118 4.595 4.470 0.011 0.000 0.202 44 S C -0.024 174.923 174.600 0.577 0.000 1.402 44 S CA -0.354 58.011 58.200 0.275 0.000 1.072 44 S CB -0.888 62.444 63.200 0.222 0.000 1.383 44 S HN 0.281 nan 8.310 nan 0.000 0.458 45 F N 0.799 120.791 119.950 0.070 0.000 2.811 45 F HA 0.402 4.934 4.527 0.009 0.000 0.342 45 F C 1.560 177.381 175.800 0.034 0.000 1.203 45 F CA -0.345 57.683 58.000 0.047 0.000 1.173 45 F CB 0.623 39.663 39.000 0.067 0.000 1.094 45 F HN 0.712 nan 8.300 nan 0.000 0.510 46 G N 1.306 110.209 108.800 0.172 0.000 2.536 46 G HA2 -0.315 3.652 3.960 0.011 0.000 0.277 46 G HA3 -0.315 3.652 3.960 0.011 0.000 0.277 46 G C -0.721 174.241 174.900 0.104 0.000 1.155 46 G CA 0.189 45.347 45.100 0.097 0.000 0.960 46 G HN 0.287 nan 8.290 nan 0.000 0.544 47 D N 1.292 121.741 120.400 0.083 0.000 2.344 47 D HA 0.568 5.215 4.640 0.011 0.000 0.239 47 D C 0.545 176.894 176.300 0.082 0.000 1.064 47 D CA -0.567 53.477 54.000 0.073 0.000 0.829 47 D CB 0.976 41.804 40.800 0.046 0.000 1.129 47 D HN 0.572 nan 8.370 nan 0.000 0.506 48 L N 2.929 124.206 121.223 0.091 0.000 3.218 48 L HA 0.261 4.608 4.340 0.011 0.000 0.279 48 L C 1.666 178.571 176.870 0.059 0.000 1.287 48 L CA -0.563 54.330 54.840 0.088 0.000 1.024 48 L CB -0.070 42.065 42.059 0.126 0.000 1.409 48 L HN 0.293 nan 8.230 nan 0.000 0.580 49 S N -0.608 115.119 115.700 0.045 0.000 2.407 49 S HA -0.038 4.438 4.470 0.011 0.000 0.192 49 S C 1.172 175.784 174.600 0.020 0.000 1.169 49 S CA 0.805 59.023 58.200 0.030 0.000 1.496 49 S CB -0.980 62.235 63.200 0.026 0.000 0.918 49 S HN 0.556 nan 8.310 nan 0.000 0.388 50 T N 1.633 116.196 114.554 0.014 0.000 2.923 50 T HA 0.104 4.461 4.350 0.011 0.000 0.309 50 T C -1.286 173.416 174.700 0.004 0.000 1.059 50 T CA -0.363 61.740 62.100 0.006 0.000 1.133 50 T CB 0.173 69.044 68.868 0.005 0.000 1.053 50 T HN 0.412 nan 8.240 nan 0.000 0.530 51 P HA -0.039 nan 4.420 nan 0.000 0.222 51 P C 0.800 178.096 177.300 -0.006 0.000 1.147 51 P CA 0.961 64.054 63.100 -0.011 0.000 0.790 51 P CB 0.173 31.859 31.700 -0.023 0.000 0.780 52 D N -0.051 120.346 120.400 -0.004 0.000 2.271 52 D HA 0.047 4.694 4.640 0.011 0.000 0.206 52 D C 1.736 178.036 176.300 0.001 0.000 0.967 52 D CA 0.659 54.657 54.000 -0.005 0.000 0.867 52 D CB -0.043 40.753 40.800 -0.007 0.000 0.960 52 D HN 0.147 nan 8.370 nan 0.000 0.509 53 A N 0.463 123.287 122.820 0.007 0.000 2.278 53 A HA 0.166 4.493 4.320 0.011 0.000 0.212 53 A C 1.857 179.458 177.584 0.028 0.000 1.213 53 A CA 0.226 52.272 52.037 0.015 0.000 0.840 53 A CB 0.238 19.249 19.000 0.018 0.000 0.866 53 A HN 0.069 nan 8.150 nan 0.000 0.489 54 V N -1.280 118.649 119.914 0.026 0.000 3.473 54 V HA 0.066 4.193 4.120 0.011 0.000 0.253 54 V C 1.725 177.839 176.094 0.032 0.000 1.340 54 V CA 0.490 62.815 62.300 0.041 0.000 1.103 54 V CB 0.158 32.002 31.823 0.035 0.000 0.881 54 V HN 0.468 nan 8.190 nan 0.000 0.451 55 M N 0.387 119.996 119.600 0.016 0.000 2.628 55 M HA 0.223 4.710 4.480 0.011 0.000 0.232 55 M C 1.418 177.722 176.300 0.006 0.000 1.128 55 M CA 0.931 56.237 55.300 0.009 0.000 1.040 55 M CB -0.160 32.441 32.600 0.002 0.000 1.608 55 M HN 0.418 nan 8.290 nan 0.000 0.507 56 G N -0.782 108.023 108.800 0.009 0.000 3.531 56 G HA2 0.014 3.981 3.960 0.011 0.000 0.212 56 G HA3 0.014 3.981 3.960 0.011 0.000 0.212 56 G C 0.181 175.078 174.900 -0.005 0.000 1.146 56 G CA -0.424 44.676 45.100 -0.000 0.000 0.916 56 G HN 0.308 nan 8.290 nan 0.000 0.637 57 N N 1.811 120.518 118.700 0.011 0.000 2.356 57 N HA 0.181 4.928 4.740 0.011 0.000 0.252 57 N C -1.167 174.316 175.510 -0.045 0.000 1.241 57 N CA -0.664 52.388 53.050 0.003 0.000 0.861 57 N CB 1.795 40.315 38.487 0.056 0.000 1.075 57 N HN -0.037 nan 8.380 nan 0.000 0.461 58 P HA -0.043 nan 4.420 nan 0.000 0.235 58 P C 0.323 177.543 177.300 -0.132 0.000 1.177 58 P CA 0.768 63.818 63.100 -0.083 0.000 0.785 58 P CB 0.324 31.982 31.700 -0.070 0.000 0.885 59 K N -0.031 120.219 120.400 -0.250 0.000 2.211 59 K HA -0.041 4.286 4.320 0.011 0.000 0.204 59 K C 1.879 178.287 176.600 -0.321 0.000 1.047 59 K CA 0.916 56.917 56.287 -0.478 0.000 0.935 59 K CB -1.163 30.704 32.500 -1.055 0.000 0.728 59 K HN 0.124 nan 8.250 nan 0.000 0.452 60 V N 1.350 121.200 119.914 -0.107 0.000 2.591 60 V HA -0.130 3.996 4.120 0.011 0.000 0.249 60 V C 2.294 178.403 176.094 0.025 0.000 1.053 60 V CA 1.397 63.728 62.300 0.052 0.000 1.068 60 V CB -0.285 31.591 31.823 0.088 0.000 0.689 60 V HN 0.283 nan 8.190 nan 0.000 0.462 61 K N -0.299 120.095 120.400 -0.009 0.000 2.400 61 K HA 0.147 4.474 4.320 0.011 0.000 0.194 61 K C 1.813 178.411 176.600 -0.004 0.000 1.033 61 K CA 0.801 57.085 56.287 -0.006 0.000 1.021 61 K CB 0.088 32.577 32.500 -0.017 0.000 0.808 61 K HN 0.439 nan 8.250 nan 0.000 0.505 62 A N -0.791 122.021 122.820 -0.013 0.000 2.115 62 A HA -0.018 4.309 4.320 0.011 0.000 0.211 62 A C 1.579 179.206 177.584 0.072 0.000 1.169 62 A CA 0.483 52.519 52.037 -0.002 0.000 0.787 62 A CB -0.320 18.648 19.000 -0.053 0.000 0.858 62 A HN 0.336 nan 8.150 nan 0.000 0.474 63 H N -0.124 118.922 119.070 -0.040 0.000 2.415 63 H HA 0.114 4.676 4.556 0.011 0.000 0.297 63 H C 1.963 177.289 175.328 -0.003 0.000 1.048 63 H CA 1.405 57.448 56.048 -0.009 0.000 1.365 63 H CB -0.246 29.508 29.762 -0.014 0.000 1.421 63 H HN 0.305 nan 8.280 nan 0.000 0.533 64 G N 0.103 108.946 108.800 0.071 0.000 2.848 64 G HA2 -0.142 3.825 3.960 0.011 0.000 0.208 64 G HA3 -0.142 3.825 3.960 0.011 0.000 0.208 64 G C 1.531 176.434 174.900 0.005 0.000 1.152 64 G CA 0.150 45.246 45.100 -0.007 0.000 0.789 64 G HN 0.375 nan 8.290 nan 0.000 0.531 65 K N 1.071 121.485 120.400 0.022 0.000 2.166 65 K HA 0.025 4.352 4.320 0.011 0.000 0.201 65 K C 2.301 178.926 176.600 0.042 0.000 1.052 65 K CA 1.028 57.330 56.287 0.025 0.000 0.969 65 K CB -0.044 32.469 32.500 0.021 0.000 0.761 65 K HN 0.391 nan 8.250 nan 0.000 0.459 66 K N -0.097 120.325 120.400 0.038 0.000 2.361 66 K HA 0.069 4.396 4.320 0.011 0.000 0.194 66 K C 1.348 177.973 176.600 0.042 0.000 1.032 66 K CA 0.263 56.579 56.287 0.048 0.000 1.048 66 K CB 0.592 33.127 32.500 0.060 0.000 0.842 66 K HN -0.115 nan 8.250 nan 0.000 0.526 67 V N 1.395 121.300 119.914 -0.016 0.000 3.306 67 V HA -0.002 4.125 4.120 0.011 0.000 0.264 67 V C 1.712 177.880 176.094 0.124 0.000 1.149 67 V CA 0.854 63.141 62.300 -0.021 0.000 1.143 67 V CB -0.109 31.595 31.823 -0.199 0.000 0.767 67 V HN 0.375 nan 8.190 nan 0.000 0.476 68 L N -1.126 120.195 121.223 0.164 0.000 2.672 68 L HA 0.272 4.618 4.340 0.011 0.000 0.236 68 L C 2.295 179.382 176.870 0.362 0.000 1.092 68 L CA 0.893 55.926 54.840 0.323 0.000 0.887 68 L CB -0.105 42.111 42.059 0.262 0.000 1.168 68 L HN 0.407 nan 8.230 nan 0.000 0.502 69 G N 0.241 109.168 108.800 0.212 0.000 2.446 69 G HA2 -0.319 3.648 3.960 0.011 0.000 0.217 69 G HA3 -0.319 3.648 3.960 0.011 0.000 0.217 69 G C 1.587 176.574 174.900 0.145 0.000 1.168 69 G CA 0.970 46.167 45.100 0.162 0.000 0.771 69 G HN 0.452 nan 8.290 nan 0.000 0.551 70 A N 0.071 122.971 122.820 0.134 0.000 1.897 70 A HA 0.193 4.519 4.320 0.011 0.000 0.215 70 A C 2.180 179.836 177.584 0.120 0.000 1.181 70 A CA 1.384 53.447 52.037 0.045 0.000 0.620 70 A CB -0.523 18.526 19.000 0.082 0.000 0.821 70 A HN 0.388 nan 8.150 nan 0.000 0.443 71 F N 0.926 120.995 119.950 0.199 0.000 2.161 71 F HA -0.161 4.372 4.527 0.010 0.000 0.300 71 F C 2.624 178.426 175.800 0.004 0.000 1.089 71 F CA 1.822 59.935 58.000 0.189 0.000 1.282 71 F CB -0.099 38.981 39.000 0.134 0.000 1.010 71 F HN 0.254 nan 8.300 nan 0.000 0.485 72 S N -0.698 115.148 115.700 0.243 0.000 2.414 72 S HA -0.138 4.339 4.470 0.011 0.000 0.227 72 S C 1.566 176.179 174.600 0.021 0.000 1.022 72 S CA 1.261 59.633 58.200 0.288 0.000 0.958 72 S CB -0.498 63.124 63.200 0.702 0.000 0.797 72 S HN 0.401 nan 8.310 nan 0.000 0.493 73 D N 0.403 120.779 120.400 -0.041 0.000 2.378 73 D HA 0.197 4.844 4.640 0.011 0.000 0.227 73 D C 1.051 177.117 176.300 -0.390 0.000 1.012 73 D CA 0.790 54.678 54.000 -0.186 0.000 0.905 73 D CB 0.058 40.741 40.800 -0.196 0.000 0.895 73 D HN 0.499 nan 8.370 nan 0.000 0.532 74 G N -0.738 107.845 108.800 -0.362 0.000 4.385 74 G HA2 0.010 3.977 3.960 0.011 0.000 0.283 74 G HA3 0.010 3.977 3.960 0.011 0.000 0.283 74 G C 0.672 175.402 174.900 -0.283 0.000 1.020 74 G CA -0.173 44.714 45.100 -0.355 0.000 0.790 74 G HN 0.135 nan 8.290 nan 0.000 0.420 75 L N 1.220 122.208 121.223 -0.391 0.000 2.612 75 L HA 0.508 4.854 4.340 0.011 0.000 0.230 75 L C 1.368 178.085 176.870 -0.256 0.000 1.140 75 L CA 0.883 55.430 54.840 -0.488 0.000 0.896 75 L CB -0.047 41.528 42.059 -0.807 0.000 1.065 75 L HN 0.255 nan 8.230 nan 0.000 0.447 76 A N -2.389 120.356 122.820 -0.124 0.000 2.543 76 A HA 0.249 4.576 4.320 0.011 0.000 0.279 76 A C 0.482 178.115 177.584 0.082 0.000 0.917 76 A CA -0.299 51.722 52.037 -0.027 0.000 1.036 76 A CB -0.206 18.799 19.000 0.007 0.000 1.227 76 A HN 0.449 nan 8.150 nan 0.000 0.503 77 H N -0.242 118.741 119.070 -0.145 0.000 2.750 77 H HA 0.163 4.726 4.556 0.011 0.000 0.239 77 H C 0.321 175.583 175.328 -0.109 0.000 1.210 77 H CA -0.276 55.698 56.048 -0.125 0.000 0.936 77 H CB 0.720 30.387 29.762 -0.159 0.000 2.074 77 H HN 0.292 nan 8.280 nan 0.000 0.622 78 L N 1.319 122.519 121.223 -0.039 0.000 2.549 78 L HA -0.106 4.241 4.340 0.011 0.000 0.229 78 L C 1.301 178.138 176.870 -0.055 0.000 1.158 78 L CA 1.402 56.203 54.840 -0.065 0.000 0.842 78 L CB -0.234 41.765 42.059 -0.100 0.000 0.952 78 L HN 0.438 nan 8.230 nan 0.000 0.452 79 D N -3.277 117.082 120.400 -0.068 0.000 2.398 79 D HA 0.021 4.668 4.640 0.011 0.000 0.210 79 D C 0.886 177.145 176.300 -0.069 0.000 1.094 79 D CA 0.125 54.085 54.000 -0.066 0.000 0.839 79 D CB -0.059 40.698 40.800 -0.072 0.000 0.963 79 D HN 0.207 nan 8.370 nan 0.000 0.506 80 N N -0.171 118.489 118.700 -0.066 0.000 2.390 80 N HA 0.163 4.909 4.740 0.011 0.000 0.259 80 N C 0.860 176.380 175.510 0.017 0.000 1.395 80 N CA -0.031 52.991 53.050 -0.047 0.000 0.852 80 N CB 0.139 38.578 38.487 -0.081 0.000 1.371 80 N HN -0.154 nan 8.380 nan 0.000 0.491 81 L N 0.443 121.692 121.223 0.044 0.000 2.089 81 L HA -0.196 4.150 4.340 0.011 0.000 0.213 81 L C 2.196 179.188 176.870 0.203 0.000 1.079 81 L CA 1.484 56.418 54.840 0.157 0.000 0.758 81 L CB -0.151 41.971 42.059 0.105 0.000 0.891 81 L HN 0.229 nan 8.230 nan 0.000 0.433 82 K N -0.783 119.648 120.400 0.052 0.000 2.209 82 K HA -0.103 4.224 4.320 0.011 0.000 0.204 82 K C 1.935 178.563 176.600 0.047 0.000 1.048 82 K CA 1.170 57.457 56.287 -0.001 0.000 0.940 82 K CB -0.227 32.181 32.500 -0.154 0.000 0.729 82 K HN 0.393 nan 8.250 nan 0.000 0.451 83 G N -1.316 107.508 108.800 0.040 0.000 2.545 83 G HA2 -0.157 3.810 3.960 0.011 0.000 0.212 83 G HA3 -0.157 3.810 3.960 0.011 0.000 0.212 83 G C 1.390 176.308 174.900 0.030 0.000 1.144 83 G CA 0.836 45.955 45.100 0.032 0.000 0.813 83 G HN 0.373 nan 8.290 nan 0.000 0.531 84 T N -0.355 114.210 114.554 0.018 0.000 2.904 84 T HA 0.025 4.382 4.350 0.011 0.000 0.267 84 T C 1.750 176.282 174.700 -0.280 0.000 1.059 84 T CA 0.740 62.761 62.100 -0.131 0.000 1.137 84 T CB -0.326 68.440 68.868 -0.170 0.000 0.879 84 T HN 0.156 nan 8.240 nan 0.000 0.467 85 F N 0.980 120.901 119.950 -0.048 0.000 2.776 85 F HA 0.502 5.035 4.527 0.010 0.000 0.300 85 F C 2.347 178.119 175.800 -0.047 0.000 1.116 85 F CA -0.056 57.902 58.000 -0.069 0.000 1.375 85 F CB -0.521 38.410 39.000 -0.114 0.000 1.109 85 F HN 0.196 nan 8.300 nan 0.000 0.585 86 A N 0.948 123.844 122.820 0.127 0.000 1.883 86 A HA -0.383 3.943 4.320 0.011 0.000 0.222 86 A C 2.358 179.990 177.584 0.080 0.000 1.339 86 A CA 3.322 55.415 52.037 0.093 0.000 0.692 86 A CB -1.542 17.496 19.000 0.063 0.000 0.845 86 A HN 0.406 nan 8.150 nan 0.000 0.467 87 T N -0.931 113.659 114.554 0.059 0.000 2.803 87 T HA -0.057 4.300 4.350 0.011 0.000 0.269 87 T C 1.582 176.336 174.700 0.089 0.000 1.052 87 T CA 1.255 63.390 62.100 0.058 0.000 1.136 87 T CB -0.350 68.539 68.868 0.036 0.000 0.864 87 T HN 0.287 nan 8.240 nan 0.000 0.467 88 L N 1.008 122.297 121.223 0.109 0.000 2.650 88 L HA 0.174 4.520 4.340 0.011 0.000 0.235 88 L C 2.191 179.130 176.870 0.115 0.000 1.149 88 L CA 0.566 55.520 54.840 0.190 0.000 0.887 88 L CB -0.210 41.966 42.059 0.196 0.000 1.021 88 L HN 0.385 nan 8.230 nan 0.000 0.441 89 S N -0.565 115.180 115.700 0.075 0.000 2.613 89 S HA -0.007 4.469 4.470 0.011 0.000 0.235 89 S C 1.251 175.875 174.600 0.040 0.000 1.073 89 S CA -0.204 58.014 58.200 0.030 0.000 0.899 89 S CB 0.303 63.558 63.200 0.092 0.000 0.818 89 S HN 0.590 nan 8.310 nan 0.000 0.484 90 E N 1.021 121.240 120.200 0.030 0.000 2.403 90 E HA 0.250 4.607 4.350 0.011 0.000 0.187 90 E C 1.111 177.705 176.600 -0.011 0.000 1.073 90 E CA 0.045 56.417 56.400 -0.046 0.000 0.888 90 E CB 0.265 29.972 29.700 0.011 0.000 1.035 90 E HN 0.478 nan 8.360 nan 0.000 0.471 91 L N -1.175 120.092 121.223 0.073 0.000 2.600 91 L HA 0.230 4.577 4.340 0.011 0.000 0.213 91 L C 1.443 178.367 176.870 0.091 0.000 1.045 91 L CA 0.716 55.601 54.840 0.076 0.000 0.863 91 L CB 0.181 42.305 42.059 0.107 0.000 1.189 91 L HN -0.063 nan 8.230 nan 0.000 0.484 92 H N -1.328 117.770 119.070 0.046 0.000 2.518 92 H HA -0.123 4.440 4.556 0.012 0.000 0.289 92 H C 2.221 177.600 175.328 0.086 0.000 1.051 92 H CA 1.390 57.547 56.048 0.182 0.000 1.280 92 H CB -0.509 29.544 29.762 0.484 0.000 1.380 92 H HN 0.494 nan 8.280 nan 0.000 0.566 93 C N 0.487 119.741 119.300 -0.077 0.000 2.492 93 C HA -0.021 4.446 4.460 0.011 0.000 0.279 93 C C 0.819 175.787 174.990 -0.036 0.000 1.335 93 C CA 1.037 59.823 59.018 -0.387 0.000 1.734 93 C CB -0.282 26.904 27.740 -0.923 0.000 2.027 93 C HN 0.682 nan 8.230 nan 0.000 0.496 94 D N -1.362 119.021 120.400 -0.028 0.000 2.539 94 D HA 0.166 4.813 4.640 0.011 0.000 0.232 94 D C 1.278 177.424 176.300 -0.256 0.000 1.256 94 D CA 0.044 54.074 54.000 0.051 0.000 0.810 94 D CB -0.097 40.799 40.800 0.161 0.000 1.090 94 D HN 0.345 nan 8.370 nan 0.000 0.519 95 K N -0.028 120.163 120.400 -0.348 0.000 2.312 95 K HA 0.336 4.663 4.320 0.011 0.000 0.206 95 K C 1.499 177.833 176.600 -0.443 0.000 1.121 95 K CA 0.261 56.356 56.287 -0.320 0.000 0.923 95 K CB 0.535 32.961 32.500 -0.122 0.000 1.162 95 K HN -0.039 nan 8.250 nan 0.000 0.478 96 L N -0.995 120.070 121.223 -0.264 0.000 2.221 96 L HA 0.184 4.531 4.340 0.011 0.000 0.202 96 L C -0.137 176.783 176.870 0.084 0.000 1.074 96 L CA 0.182 54.992 54.840 -0.051 0.000 0.795 96 L CB -0.259 41.836 42.059 0.060 0.000 0.960 96 L HN 0.294 nan 8.230 nan 0.000 0.458 97 H N -0.747 118.440 119.070 0.195 0.000 3.004 97 H HA -0.071 4.492 4.556 0.012 0.000 0.311 97 H C -0.564 174.982 175.328 0.362 0.000 1.311 97 H CA 0.034 56.210 56.048 0.214 0.000 1.182 97 H CB -2.097 27.756 29.762 0.151 0.000 1.400 97 H HN 0.089 nan 8.280 nan 0.000 0.432 98 V N 1.809 122.007 119.914 0.473 0.000 2.405 98 V HA 0.013 4.139 4.120 0.011 0.000 0.264 98 V C 1.200 177.397 176.094 0.172 0.000 1.048 98 V CA -0.332 62.177 62.300 0.349 0.000 0.966 98 V CB 1.347 33.352 31.823 0.302 0.000 1.015 98 V HN 0.363 nan 8.190 nan 0.000 0.477 99 D N 7.959 128.422 120.400 0.106 0.000 2.531 99 D HA 0.014 4.661 4.640 0.011 0.000 0.239 99 D C -1.544 174.343 176.300 -0.688 0.000 1.144 99 D CA -1.368 52.560 54.000 -0.119 0.000 0.869 99 D CB 1.807 42.610 40.800 0.004 0.000 1.160 99 D HN 0.234 nan 8.370 nan 0.000 0.484 100 P HA -0.144 nan 4.420 nan 0.000 0.221 100 P C 0.926 177.852 177.300 -0.624 0.000 1.145 100 P CA 1.076 63.591 63.100 -0.976 0.000 0.795 100 P CB 0.273 31.534 31.700 -0.732 0.000 0.775 101 E N -0.025 119.925 120.200 -0.416 0.000 2.112 101 E HA -0.147 4.210 4.350 0.011 0.000 0.190 101 E C 1.659 178.150 176.600 -0.182 0.000 0.979 101 E CA 1.262 57.531 56.400 -0.218 0.000 0.814 101 E CB -0.875 28.739 29.700 -0.143 0.000 0.762 101 E HN 0.177 nan 8.360 nan 0.000 0.460 102 N N -0.572 117.972 118.700 -0.260 0.000 2.094 102 N HA -0.182 4.565 4.740 0.011 0.000 0.191 102 N C 1.082 176.579 175.510 -0.021 0.000 1.023 102 N CA 1.591 54.559 53.050 -0.137 0.000 0.857 102 N CB -0.282 38.067 38.487 -0.229 0.000 1.013 102 N HN 0.177 nan 8.380 nan 0.000 0.426 103 F N 0.575 120.504 119.950 -0.035 0.000 2.449 103 F HA -0.038 4.495 4.527 0.010 0.000 0.299 103 F C 2.266 178.039 175.800 -0.045 0.000 1.092 103 F CA 0.581 58.554 58.000 -0.045 0.000 1.446 103 F CB -0.551 38.396 39.000 -0.088 0.000 1.084 103 F HN 0.059 nan 8.300 nan 0.000 0.567 104 R N 0.034 120.588 120.500 0.089 0.000 2.175 104 R HA 0.136 4.483 4.340 0.011 0.000 0.202 104 R C 1.905 178.209 176.300 0.007 0.000 1.018 104 R CA 0.375 56.497 56.100 0.037 0.000 1.029 104 R CB -0.125 30.171 30.300 -0.007 0.000 0.959 104 R HN 0.241 nan 8.270 nan 0.000 0.480 105 L N 0.631 121.842 121.223 -0.021 0.000 1.976 105 L HA -0.152 4.195 4.340 0.011 0.000 0.209 105 L C 2.248 179.146 176.870 0.046 0.000 1.071 105 L CA 0.984 55.771 54.840 -0.089 0.000 0.746 105 L CB -0.575 41.421 42.059 -0.105 0.000 0.890 105 L HN 0.217 nan 8.230 nan 0.000 0.432 106 L N 0.278 121.553 121.223 0.087 0.000 2.187 106 L HA -0.109 4.238 4.340 0.011 0.000 0.213 106 L C 2.224 179.123 176.870 0.048 0.000 1.100 106 L CA 1.965 56.862 54.840 0.095 0.000 0.765 106 L CB -1.010 41.113 42.059 0.108 0.000 0.904 106 L HN 0.198 nan 8.230 nan 0.000 0.437 107 G N -0.951 107.876 108.800 0.046 0.000 2.471 107 G HA2 -0.223 3.744 3.960 0.011 0.000 0.219 107 G HA3 -0.223 3.744 3.960 0.011 0.000 0.219 107 G C 1.293 176.226 174.900 0.055 0.000 1.125 107 G CA 0.723 45.839 45.100 0.026 0.000 0.775 107 G HN 0.541 nan 8.290 nan 0.000 0.548 108 N N 0.581 119.327 118.700 0.077 0.000 2.336 108 N HA -0.053 4.694 4.740 0.011 0.000 0.177 108 N C 2.252 177.834 175.510 0.120 0.000 1.018 108 N CA 0.821 53.935 53.050 0.106 0.000 0.878 108 N CB -0.416 38.136 38.487 0.109 0.000 0.997 108 N HN 0.175 nan 8.380 nan 0.000 0.433 109 V N 2.283 122.278 119.914 0.135 0.000 2.287 109 V HA -0.145 3.982 4.120 0.011 0.000 0.248 109 V C 2.364 178.484 176.094 0.043 0.000 1.053 109 V CA 1.064 63.428 62.300 0.108 0.000 1.027 109 V CB -0.631 31.265 31.823 0.123 0.000 0.646 109 V HN 0.195 nan 8.190 nan 0.000 0.447 110 L N -0.100 121.130 121.223 0.013 0.000 2.551 110 L HA -0.108 4.239 4.340 0.011 0.000 0.230 110 L C 1.590 178.461 176.870 0.002 0.000 1.163 110 L CA 0.818 55.637 54.840 -0.036 0.000 0.826 110 L CB 0.053 42.026 42.059 -0.142 0.000 0.943 110 L HN 0.266 nan 8.230 nan 0.000 0.452 111 V N -3.873 116.070 119.914 0.048 0.000 3.556 111 V HA -0.018 4.109 4.120 0.011 0.000 0.287 111 V C 1.586 177.704 176.094 0.039 0.000 1.422 111 V CA 0.184 62.535 62.300 0.086 0.000 1.038 111 V CB 0.470 32.416 31.823 0.204 0.000 0.850 111 V HN 0.353 nan 8.190 nan 0.000 0.437 112 C N -0.432 118.886 119.300 0.029 0.000 2.799 112 C HA 0.244 4.711 4.460 0.011 0.000 0.267 112 C C 2.237 177.219 174.990 -0.013 0.000 1.257 112 C CA 0.431 59.457 59.018 0.013 0.000 1.702 112 C CB -0.147 27.613 27.740 0.034 0.000 1.934 112 C HN 0.440 nan 8.230 nan 0.000 0.594 113 V N -0.124 119.781 119.914 -0.016 0.000 3.048 113 V HA 0.050 4.177 4.120 0.011 0.000 0.241 113 V C 2.125 178.190 176.094 -0.048 0.000 1.129 113 V CA 0.886 63.217 62.300 0.051 0.000 1.128 113 V CB -0.306 31.521 31.823 0.006 0.000 0.849 113 V HN 0.418 nan 8.190 nan 0.000 0.475 114 L N 0.655 121.747 121.223 -0.218 0.000 2.131 114 L HA -0.141 4.206 4.340 0.011 0.000 0.210 114 L C 2.598 179.131 176.870 -0.561 0.000 1.092 114 L CA 1.847 56.465 54.840 -0.371 0.000 0.759 114 L CB -0.730 41.127 42.059 -0.336 0.000 0.903 114 L HN 0.418 nan 8.230 nan 0.000 0.435 115 A N -1.442 121.013 122.820 -0.609 0.000 2.067 115 A HA -0.198 4.129 4.320 0.011 0.000 0.217 115 A C 2.071 179.590 177.584 -0.109 0.000 1.156 115 A CA 0.914 52.658 52.037 -0.487 0.000 0.683 115 A CB -0.520 18.362 19.000 -0.196 0.000 0.808 115 A HN 0.391 nan 8.150 nan 0.000 0.455 116 H N -0.380 118.581 119.070 -0.181 0.000 2.343 116 H HA -0.056 4.506 4.556 0.011 0.000 0.303 116 H C 1.856 177.084 175.328 -0.167 0.000 1.068 116 H CA 1.953 57.933 56.048 -0.114 0.000 1.359 116 H CB -0.329 29.401 29.762 -0.052 0.000 1.402 116 H HN 0.580 nan 8.280 nan 0.000 0.515 117 H N -1.131 117.689 119.070 -0.417 0.000 2.395 117 H HA 0.016 4.579 4.556 0.012 0.000 0.299 117 H C 1.875 176.835 175.328 -0.614 0.000 1.070 117 H CA 1.580 57.240 56.048 -0.647 0.000 1.356 117 H CB -0.378 28.834 29.762 -0.916 0.000 1.401 117 H HN 0.337 nan 8.280 nan 0.000 0.524 118 F N -0.345 119.579 119.950 -0.044 0.000 2.664 118 F HA 0.155 4.689 4.527 0.011 0.000 0.296 118 F C 1.974 177.777 175.800 0.004 0.000 1.125 118 F CA 0.160 58.137 58.000 -0.038 0.000 1.444 118 F CB 0.046 39.002 39.000 -0.073 0.000 1.114 118 F HN 0.340 nan 8.300 nan 0.000 0.576 119 G N 1.119 109.996 108.800 0.128 0.000 2.594 119 G HA2 -0.384 3.583 3.960 0.011 0.000 0.297 119 G HA3 -0.384 3.583 3.960 0.011 0.000 0.297 119 G C 1.102 176.111 174.900 0.181 0.000 1.273 119 G CA 0.369 45.545 45.100 0.126 0.000 0.974 119 G HN 0.194 nan 8.290 nan 0.000 0.552 120 K N 0.746 121.231 120.400 0.142 0.000 2.286 120 K HA -0.119 4.208 4.320 0.011 0.000 0.203 120 K C 2.388 179.085 176.600 0.162 0.000 1.045 120 K CA 1.631 58.000 56.287 0.137 0.000 0.935 120 K CB -0.274 32.281 32.500 0.092 0.000 0.737 120 K HN 0.641 nan 8.250 nan 0.000 0.460 121 E N -0.167 120.148 120.200 0.192 0.000 2.049 121 E HA -0.181 4.176 4.350 0.011 0.000 0.198 121 E C 0.033 176.771 176.600 0.229 0.000 1.007 121 E CA 0.684 57.190 56.400 0.177 0.000 0.809 121 E CB -0.069 29.749 29.700 0.196 0.000 0.749 121 E HN 0.055 nan 8.360 nan 0.000 0.450 122 F N 2.061 122.058 119.950 0.079 0.000 2.531 122 F HA -0.037 4.496 4.527 0.011 0.000 0.340 122 F C 0.776 176.603 175.800 0.045 0.000 1.247 122 F CA 0.527 58.560 58.000 0.055 0.000 1.027 122 F CB -0.271 38.783 39.000 0.091 0.000 1.241 122 F HN -0.205 nan 8.300 nan 0.000 0.622 123 T N 5.607 120.155 114.554 -0.010 0.000 2.828 123 T HA 0.240 4.597 4.350 0.011 0.000 0.290 123 T C -1.420 173.221 174.700 -0.098 0.000 1.019 123 T CA -1.703 60.379 62.100 -0.029 0.000 1.031 123 T CB 1.485 70.337 68.868 -0.027 0.000 1.001 123 T HN 0.257 nan 8.240 nan 0.000 0.531 124 P HA 0.041 nan 4.420 nan 0.000 0.215 124 P C -1.521 175.731 177.300 -0.081 0.000 1.157 124 P CA 1.133 64.203 63.100 -0.049 0.000 0.863 124 P CB -1.091 30.602 31.700 -0.012 0.000 0.787 125 P HA -0.050 nan 4.420 nan 0.000 0.236 125 P C 1.213 178.460 177.300 -0.088 0.000 1.172 125 P CA 0.812 63.875 63.100 -0.061 0.000 0.759 125 P CB -0.247 31.428 31.700 -0.042 0.000 0.843 126 V N -0.817 118.998 119.914 -0.165 0.000 3.570 126 V HA -0.031 4.096 4.120 0.011 0.000 0.257 126 V C 2.360 178.250 176.094 -0.340 0.000 1.272 126 V CA 0.960 63.127 62.300 -0.222 0.000 1.079 126 V CB 0.003 31.653 31.823 -0.290 0.000 0.829 126 V HN 0.099 nan 8.190 nan 0.000 0.454 127 Q N 0.592 120.123 119.800 -0.448 0.000 2.137 127 Q HA -0.005 4.342 4.340 0.011 0.000 0.198 127 Q C 2.102 178.098 176.000 -0.005 0.000 0.960 127 Q CA 1.893 57.506 55.803 -0.317 0.000 0.847 127 Q CB -0.362 28.271 28.738 -0.176 0.000 0.915 127 Q HN 0.502 nan 8.270 nan 0.000 0.448 128 A N 1.400 124.203 122.820 -0.028 0.000 1.903 128 A HA -0.135 4.192 4.320 0.011 0.000 0.219 128 A C 2.212 179.812 177.584 0.027 0.000 1.191 128 A CA 1.895 53.936 52.037 0.007 0.000 0.638 128 A CB -1.129 17.859 19.000 -0.020 0.000 0.823 128 A HN 0.635 nan 8.150 nan 0.000 0.451 129 A N -3.558 119.275 122.820 0.021 0.000 2.370 129 A HA 0.446 4.772 4.320 0.011 0.000 0.238 129 A C 1.254 178.847 177.584 0.014 0.000 1.289 129 A CA 0.339 52.377 52.037 0.001 0.000 0.885 129 A CB -0.394 18.587 19.000 -0.032 0.000 0.961 129 A HN 0.594 nan 8.150 nan 0.000 0.499 130 Y N -1.922 118.385 120.300 0.012 0.000 2.652 130 Y HA 0.052 4.609 4.550 0.011 0.000 0.275 130 Y C 2.342 178.304 175.900 0.104 0.000 1.133 130 Y CA 0.319 58.472 58.100 0.089 0.000 1.246 130 Y CB 0.419 38.979 38.460 0.167 0.000 1.334 130 Y HN 0.225 nan 8.280 nan 0.000 0.493 131 Q N 0.927 120.874 119.800 0.245 0.000 2.135 131 Q HA -0.214 4.133 4.340 0.011 0.000 0.204 131 Q C 1.675 177.746 176.000 0.119 0.000 0.981 131 Q CA 1.548 57.456 55.803 0.174 0.000 0.856 131 Q CB -0.121 28.689 28.738 0.119 0.000 0.902 131 Q HN 0.418 nan 8.270 nan 0.000 0.425 132 K N -0.291 120.156 120.400 0.079 0.000 2.211 132 K HA -0.066 4.261 4.320 0.011 0.000 0.203 132 K C 1.932 178.544 176.600 0.019 0.000 1.050 132 K CA 0.784 57.093 56.287 0.038 0.000 0.945 132 K CB 0.207 32.713 32.500 0.010 0.000 0.732 132 K HN 0.005 nan 8.250 nan 0.000 0.451 133 V N 0.100 120.025 119.914 0.019 0.000 3.052 133 V HA -0.108 4.019 4.120 0.011 0.000 0.254 133 V C 1.831 177.976 176.094 0.085 0.000 1.100 133 V CA 0.946 63.232 62.300 -0.023 0.000 1.112 133 V CB 0.132 31.870 31.823 -0.142 0.000 0.738 133 V HN 0.109 nan 8.190 nan 0.000 0.469 134 V N -1.135 118.877 119.914 0.163 0.000 2.672 134 V HA 0.309 4.436 4.120 0.011 0.000 0.242 134 V C 2.339 178.487 176.094 0.089 0.000 1.059 134 V CA 1.044 63.458 62.300 0.190 0.000 1.081 134 V CB -0.851 31.091 31.823 0.199 0.000 0.752 134 V HN 0.321 nan 8.190 nan 0.000 0.472 135 A N 0.853 123.717 122.820 0.073 0.000 2.239 135 A HA 0.378 4.704 4.320 0.011 0.000 0.209 135 A C 1.907 179.503 177.584 0.020 0.000 1.171 135 A CA 1.259 53.323 52.037 0.044 0.000 0.768 135 A CB -0.813 18.215 19.000 0.046 0.000 0.790 135 A HN 0.690 nan 8.150 nan 0.000 0.478 136 G N -2.394 106.409 108.800 0.007 0.000 2.945 136 G HA2 0.244 4.211 3.960 0.011 0.000 0.225 136 G HA3 0.244 4.211 3.960 0.011 0.000 0.225 136 G C 0.934 175.781 174.900 -0.088 0.000 1.046 136 G CA 0.738 45.822 45.100 -0.028 0.000 0.842 136 G HN 0.186 nan 8.290 nan 0.000 0.543 137 V N 1.092 120.941 119.914 -0.108 0.000 3.235 137 V HA 0.217 4.344 4.120 0.011 0.000 0.259 137 V C 2.770 178.660 176.094 -0.340 0.000 1.133 137 V CA 1.635 63.748 62.300 -0.312 0.000 1.128 137 V CB 0.465 32.148 31.823 -0.232 0.000 0.757 137 V HN 0.387 nan 8.190 nan 0.000 0.469 138 A N 0.258 123.001 122.820 -0.129 0.000 1.874 138 A HA -0.120 4.206 4.320 0.011 0.000 0.214 138 A C 2.028 179.602 177.584 -0.017 0.000 1.189 138 A CA 1.448 53.462 52.037 -0.038 0.000 0.615 138 A CB -0.499 18.528 19.000 0.046 0.000 0.830 138 A HN 0.579 nan 8.150 nan 0.000 0.443 139 N N 0.955 119.644 118.700 -0.018 0.000 2.018 139 N HA -0.234 4.513 4.740 0.011 0.000 0.196 139 N C 2.008 177.544 175.510 0.044 0.000 1.043 139 N CA 1.845 54.914 53.050 0.031 0.000 0.856 139 N CB -0.677 37.823 38.487 0.021 0.000 1.042 139 N HN 0.449 nan 8.380 nan 0.000 0.423 140 A N 1.174 123.960 122.820 -0.057 0.000 1.958 140 A HA -0.128 4.198 4.320 0.011 0.000 0.221 140 A C 2.265 179.845 177.584 -0.006 0.000 1.178 140 A CA 1.321 53.330 52.037 -0.047 0.000 0.642 140 A CB -0.757 18.201 19.000 -0.070 0.000 0.816 140 A HN 0.239 nan 8.150 nan 0.000 0.453 141 L N -1.730 119.403 121.223 -0.151 0.000 2.599 141 L HA 0.144 4.491 4.340 0.011 0.000 0.230 141 L C 2.213 179.122 176.870 0.065 0.000 1.141 141 L CA 0.828 55.507 54.840 -0.268 0.000 0.877 141 L CB 0.103 41.691 42.059 -0.784 0.000 1.009 141 L HN 0.405 nan 8.230 nan 0.000 0.447 142 A N -2.996 119.933 122.820 0.183 0.000 2.358 142 A HA 0.042 4.369 4.320 0.011 0.000 0.223 142 A C 1.892 179.573 177.584 0.161 0.000 1.218 142 A CA -0.186 51.909 52.037 0.097 0.000 0.942 142 A CB -0.424 18.540 19.000 -0.060 0.000 1.005 142 A HN 0.309 nan 8.150 nan 0.000 0.514 143 H N 0.601 119.741 119.070 0.116 0.000 2.489 143 H HA 0.027 4.589 4.556 0.011 0.000 0.293 143 H C 0.443 175.871 175.328 0.167 0.000 1.066 143 H CA 0.976 57.089 56.048 0.107 0.000 1.305 143 H CB 0.349 30.149 29.762 0.064 0.000 1.386 143 H HN 0.154 nan 8.280 nan 0.000 0.551 144 K N 0.787 121.376 120.400 0.315 0.000 2.745 144 K HA 0.040 4.367 4.320 0.011 0.000 0.223 144 K C -0.918 175.729 176.600 0.078 0.000 1.057 144 K CA -0.018 56.375 56.287 0.177 0.000 1.217 144 K CB -0.470 32.097 32.500 0.111 0.000 0.993 144 K HN 0.327 nan 8.250 nan 0.000 0.478 145 Y N 1.164 121.407 120.300 -0.095 0.000 2.335 145 Y HA 0.098 4.657 4.550 0.016 0.000 0.339 145 Y C 0.945 176.742 175.900 -0.172 0.000 0.987 145 Y CA -1.185 56.794 58.100 -0.200 0.000 1.140 145 Y CB 0.717 39.117 38.460 -0.100 0.000 1.173 145 Y HN 0.241 nan 8.280 nan 0.000 0.486 146 H N 0.000 119.145 119.070 0.126 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496