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 1ndl_1_B DATA FIRST_RESID 2 DATA SEQUENCE AANKERTFIM VKPDGVQRGL VGKIIERFEQ KGFKLVALKF TWASKELLEK DATA SEQUENCE HYADLSARPF FPGLVNYMNS GPVVPMVWEG LNVVKTGRQM LGATNPADSL DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DAVESAEKEI ALWFNEKELV TWTPAAKDWI DATA SEQUENCE YE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 A N 0.545 123.326 122.820 -0.065 0.000 2.081 3 A HA 0.133 4.453 4.320 0.000 0.000 0.214 3 A C 1.303 178.846 177.584 -0.068 0.000 1.158 3 A CA 1.405 53.415 52.037 -0.045 0.000 0.724 3 A CB -0.716 18.267 19.000 -0.030 0.000 0.826 3 A HN 0.636 nan 8.150 nan 0.000 0.463 4 N N -0.487 118.116 118.700 -0.161 0.000 2.463 4 N HA 0.002 4.742 4.740 0.000 0.000 0.181 4 N C 0.986 176.402 175.510 -0.158 0.000 1.078 4 N CA 0.385 53.258 53.050 -0.294 0.000 0.902 4 N CB 0.085 38.160 38.487 -0.688 0.000 0.970 4 N HN 0.387 nan 8.380 nan 0.000 0.451 5 K N 0.892 121.236 120.400 -0.092 0.000 2.374 5 K HA 0.067 4.387 4.320 0.000 0.000 0.196 5 K C 0.007 176.604 176.600 -0.005 0.000 1.023 5 K CA -0.065 56.195 56.287 -0.045 0.000 1.103 5 K CB 0.431 32.901 32.500 -0.049 0.000 0.848 5 K HN 0.231 nan 8.250 nan 0.000 0.528 6 E N 1.924 122.128 120.200 0.007 0.000 2.442 6 E HA -0.023 4.327 4.350 0.000 0.000 0.262 6 E C -0.579 176.045 176.600 0.040 0.000 1.004 6 E CA 0.360 56.776 56.400 0.025 0.000 0.928 6 E CB 0.590 30.310 29.700 0.034 0.000 0.937 6 E HN 0.068 nan 8.360 nan 0.000 0.446 7 R N 1.876 122.400 120.500 0.041 0.000 2.854 7 R HA 0.480 4.820 4.340 0.000 0.000 0.271 7 R C -0.819 175.520 176.300 0.065 0.000 0.994 7 R CA -0.793 55.339 56.100 0.053 0.000 0.945 7 R CB 2.343 32.671 30.300 0.047 0.000 1.194 7 R HN 0.473 nan 8.270 nan 0.000 0.476 8 T N 0.582 115.185 114.554 0.081 0.000 2.883 8 T HA 0.508 4.858 4.350 0.000 0.000 0.301 8 T C -1.856 172.951 174.700 0.178 0.000 1.158 8 T CA -0.571 61.594 62.100 0.108 0.000 1.007 8 T CB 1.074 69.966 68.868 0.040 0.000 1.186 8 T HN 0.375 nan 8.240 nan 0.000 0.499 9 F N 4.021 124.005 119.950 0.057 0.000 2.411 9 F HA 0.767 5.294 4.527 0.000 0.000 0.352 9 F C -1.394 174.430 175.800 0.040 0.000 1.123 9 F CA -0.909 57.141 58.000 0.083 0.000 1.044 9 F CB 0.562 39.650 39.000 0.146 0.000 1.135 9 F HN 0.349 nan 8.300 nan 0.000 0.461 10 I N 7.194 127.418 120.570 -0.577 0.000 2.509 10 I HA 0.497 4.667 4.170 0.000 0.000 0.293 10 I C -0.744 174.906 176.117 -0.777 0.000 1.020 10 I CA -0.742 60.258 61.300 -0.499 0.000 1.088 10 I CB 1.926 39.723 38.000 -0.339 0.000 1.267 10 I HN 0.735 nan 8.210 nan 0.000 0.430 11 M N 6.275 125.549 119.600 -0.545 0.000 2.326 11 M HA 0.563 5.043 4.480 0.000 0.000 0.292 11 M C -1.753 174.418 176.300 -0.214 0.000 1.081 11 M CA -0.737 54.261 55.300 -0.505 0.000 0.919 11 M CB 1.794 34.023 32.600 -0.618 0.000 1.634 11 M HN 0.209 nan 8.290 nan 0.000 0.451 12 V N 5.387 125.204 119.914 -0.162 0.000 2.432 12 V HA 0.289 4.409 4.120 0.000 0.000 0.271 12 V C 0.286 176.333 176.094 -0.078 0.000 1.046 12 V CA -0.374 61.882 62.300 -0.073 0.000 0.945 12 V CB 0.978 32.778 31.823 -0.038 0.000 0.992 12 V HN 0.845 nan 8.190 nan 0.000 0.471 13 K N 5.630 126.010 120.400 -0.032 0.000 2.120 13 K HA 0.245 4.565 4.320 0.000 0.000 0.245 13 K C -1.512 175.047 176.600 -0.069 0.000 1.024 13 K CA -1.373 54.895 56.287 -0.032 0.000 0.906 13 K CB 0.366 32.913 32.500 0.079 0.000 1.051 13 K HN 0.294 nan 8.250 nan 0.000 0.491 14 P HA -0.228 nan 4.420 nan 0.000 0.216 14 P C 0.446 177.704 177.300 -0.070 0.000 1.150 14 P CA 1.449 64.418 63.100 -0.218 0.000 0.843 14 P CB 0.041 31.468 31.700 -0.455 0.000 0.787 15 D N -1.233 119.199 120.400 0.053 0.000 2.269 15 D HA -0.060 4.580 4.640 0.000 0.000 0.208 15 D C 2.088 178.411 176.300 0.037 0.000 0.963 15 D CA 1.335 55.386 54.000 0.086 0.000 0.864 15 D CB -1.275 39.621 40.800 0.161 0.000 0.936 15 D HN 0.167 nan 8.370 nan 0.000 0.505 16 G N 1.048 109.859 108.800 0.019 0.000 2.403 16 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 16 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 16 G C 1.867 176.753 174.900 -0.022 0.000 1.154 16 G CA 0.699 45.793 45.100 -0.009 0.000 0.784 16 G HN 0.263 nan 8.290 nan 0.000 0.538 17 V N 0.385 120.294 119.914 -0.009 0.000 2.307 17 V HA -0.170 3.950 4.120 0.000 0.000 0.245 17 V C 2.964 179.062 176.094 0.006 0.000 1.045 17 V CA 1.699 64.009 62.300 0.016 0.000 1.024 17 V CB -0.391 31.475 31.823 0.072 0.000 0.651 17 V HN 0.257 nan 8.190 nan 0.000 0.449 18 Q N 0.251 120.051 119.800 0.000 0.000 2.096 18 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 18 Q C 2.195 178.198 176.000 0.004 0.000 0.982 18 Q CA 1.544 57.351 55.803 0.007 0.000 0.850 18 Q CB -0.255 28.489 28.738 0.011 0.000 0.901 18 Q HN 0.601 nan 8.270 nan 0.000 0.422 19 R N -0.635 119.863 120.500 -0.003 0.000 2.356 19 R HA 0.172 4.512 4.340 0.000 0.000 0.234 19 R C 0.716 176.992 176.300 -0.041 0.000 0.929 19 R CA 0.455 56.548 56.100 -0.011 0.000 1.084 19 R CB 0.247 30.548 30.300 0.001 0.000 1.105 19 R HN 0.275 nan 8.270 nan 0.000 0.515 20 G N 1.616 110.386 108.800 -0.049 0.000 2.272 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 20 G C 0.291 175.119 174.900 -0.119 0.000 1.067 20 G CA -0.083 44.975 45.100 -0.070 0.000 0.902 20 G HN 0.348 nan 8.290 nan 0.000 0.500 21 L N -0.516 120.619 121.223 -0.147 0.000 2.769 21 L HA 0.182 4.522 4.340 0.000 0.000 0.240 21 L C 2.321 179.102 176.870 -0.148 0.000 1.163 21 L CA -0.350 54.349 54.840 -0.235 0.000 0.962 21 L CB 0.323 42.188 42.059 -0.323 0.000 1.258 21 L HN 0.207 nan 8.230 nan 0.000 0.513 22 V N 0.583 120.444 119.914 -0.089 0.000 2.270 22 V HA -0.158 3.962 4.120 0.000 0.000 0.245 22 V C 2.628 178.707 176.094 -0.025 0.000 1.043 22 V CA 2.271 64.543 62.300 -0.046 0.000 1.014 22 V CB -0.981 30.814 31.823 -0.046 0.000 0.645 22 V HN 0.577 nan 8.190 nan 0.000 0.447 23 G N 0.051 108.829 108.800 -0.037 0.000 2.446 23 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 23 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 23 G C 1.639 176.542 174.900 0.006 0.000 1.168 23 G CA 1.078 46.174 45.100 -0.008 0.000 0.771 23 G HN 0.503 nan 8.290 nan 0.000 0.551 24 K N -0.039 120.334 120.400 -0.045 0.000 2.063 24 K HA 0.003 4.323 4.320 0.000 0.000 0.208 24 K C 2.433 179.042 176.600 0.015 0.000 1.048 24 K CA 1.099 57.360 56.287 -0.043 0.000 0.928 24 K CB -0.250 32.140 32.500 -0.184 0.000 0.713 24 K HN 0.351 nan 8.250 nan 0.000 0.442 25 I N 0.890 121.462 120.570 0.003 0.000 2.202 25 I HA -0.271 3.899 4.170 0.000 0.000 0.242 25 I C 2.284 178.521 176.117 0.199 0.000 1.091 25 I CA 1.213 62.575 61.300 0.103 0.000 1.368 25 I CB -0.277 37.763 38.000 0.067 0.000 1.058 25 I HN 0.095 nan 8.210 nan 0.000 0.410 26 I N 0.633 121.314 120.570 0.185 0.000 2.118 26 I HA -0.351 3.819 4.170 0.000 0.000 0.241 26 I C 2.661 178.937 176.117 0.264 0.000 1.070 26 I CA 1.646 63.132 61.300 0.310 0.000 1.327 26 I CB -0.478 37.695 38.000 0.289 0.000 1.034 26 I HN 0.311 nan 8.210 nan 0.000 0.405 27 E N 1.083 121.385 120.200 0.171 0.000 2.147 27 E HA -0.277 4.073 4.350 0.000 0.000 0.199 27 E C 2.338 178.988 176.600 0.082 0.000 1.005 27 E CA 1.294 57.769 56.400 0.124 0.000 0.810 27 E CB 0.038 29.786 29.700 0.081 0.000 0.736 27 E HN 0.394 nan 8.360 nan 0.000 0.460 28 R N -0.826 119.712 120.500 0.063 0.000 2.120 28 R HA -0.122 4.218 4.340 0.000 0.000 0.234 28 R C 2.170 178.348 176.300 -0.204 0.000 1.123 28 R CA 1.203 57.270 56.100 -0.055 0.000 0.975 28 R CB -0.259 29.992 30.300 -0.081 0.000 0.866 28 R HN 0.260 nan 8.270 nan 0.000 0.446 29 F N 0.835 120.629 119.950 -0.259 0.000 2.335 29 F HA -0.002 4.525 4.527 0.000 0.000 0.296 29 F C 2.337 178.004 175.800 -0.222 0.000 1.091 29 F CA 0.815 58.525 58.000 -0.484 0.000 1.399 29 F CB -0.028 38.031 39.000 -1.569 0.000 1.067 29 F HN -0.003 nan 8.300 nan 0.000 0.520 30 E N 0.064 120.348 120.200 0.140 0.000 2.017 30 E HA -0.274 4.076 4.350 0.000 0.000 0.193 30 E C 2.146 178.815 176.600 0.115 0.000 0.997 30 E CA 1.342 57.899 56.400 0.262 0.000 0.804 30 E CB -0.295 29.579 29.700 0.290 0.000 0.757 30 E HN 0.429 nan 8.360 nan 0.000 0.448 31 Q N 0.360 120.183 119.800 0.039 0.000 2.217 31 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 31 Q C 1.997 177.939 176.000 -0.097 0.000 0.988 31 Q CA 1.473 57.263 55.803 -0.022 0.000 0.878 31 Q CB -0.048 28.664 28.738 -0.043 0.000 0.909 31 Q HN -0.070 nan 8.270 nan 0.000 0.424 32 K N -1.000 119.304 120.400 -0.160 0.000 2.296 32 K HA -0.052 4.268 4.320 0.000 0.000 0.200 32 K C 0.923 177.280 176.600 -0.405 0.000 1.048 32 K CA 1.303 57.405 56.287 -0.308 0.000 0.966 32 K CB 0.168 32.434 32.500 -0.390 0.000 0.754 32 K HN 0.274 nan 8.250 nan 0.000 0.466 33 G N -1.177 107.470 108.800 -0.256 0.000 2.179 33 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 33 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 33 G C -0.109 174.713 174.900 -0.130 0.000 0.990 33 G CA -0.092 44.877 45.100 -0.219 0.000 0.646 33 G HN 0.138 nan 8.290 nan 0.000 0.517 34 F N 1.013 121.047 119.950 0.139 0.000 2.444 34 F HA 0.577 5.104 4.527 0.000 0.000 0.331 34 F C 0.996 177.075 175.800 0.465 0.000 1.167 34 F CA -0.315 57.865 58.000 0.299 0.000 1.262 34 F CB 0.810 40.027 39.000 0.361 0.000 1.196 34 F HN -0.060 nan 8.300 nan 0.000 0.583 35 K N 2.456 123.277 120.400 0.702 0.000 2.274 35 K HA 0.367 4.687 4.320 0.000 0.000 0.262 35 K C -1.330 175.503 176.600 0.390 0.000 0.961 35 K CA -0.958 55.613 56.287 0.472 0.000 0.833 35 K CB 1.258 33.831 32.500 0.120 0.000 1.102 35 K HN 0.555 nan 8.250 nan 0.000 0.436 36 L N 5.877 127.229 121.223 0.215 0.000 2.433 36 L HA 0.052 4.392 4.340 0.000 0.000 0.275 36 L C 0.334 177.186 176.870 -0.029 0.000 1.128 36 L CA 0.527 55.106 54.840 -0.435 0.000 0.875 36 L CB 1.057 42.797 42.059 -0.533 0.000 1.171 36 L HN 0.587 nan 8.230 nan 0.000 0.463 37 V N 4.696 124.490 119.914 -0.200 0.000 3.085 37 V HA 0.497 4.617 4.120 0.000 0.000 0.245 37 V C 0.687 176.631 176.094 -0.249 0.000 1.114 37 V CA 0.812 63.053 62.300 -0.099 0.000 1.108 37 V CB 0.018 31.780 31.823 -0.102 0.000 0.798 37 V HN 0.900 nan 8.190 nan 0.000 0.471 38 A N 0.066 122.624 122.820 -0.438 0.000 2.604 38 A HA 0.817 5.137 4.320 0.000 0.000 0.295 38 A C -1.931 175.412 177.584 -0.403 0.000 1.067 38 A CA -0.367 51.351 52.037 -0.532 0.000 0.683 38 A CB 2.215 20.531 19.000 -1.139 0.000 1.281 38 A HN 0.275 nan 8.150 nan 0.000 0.407 39 L N 1.128 122.289 121.223 -0.104 0.000 2.592 39 L HA 0.803 5.143 4.340 0.000 0.000 0.258 39 L C -1.175 175.826 176.870 0.217 0.000 0.926 39 L CA -0.149 54.733 54.840 0.071 0.000 0.885 39 L CB 1.911 43.919 42.059 -0.085 0.000 1.380 39 L HN 1.053 nan 8.230 nan 0.000 0.415 40 K N 2.741 123.292 120.400 0.252 0.000 2.597 40 K HA 0.559 4.879 4.320 0.000 0.000 0.282 40 K C -2.022 174.712 176.600 0.223 0.000 0.975 40 K CA -0.782 55.635 56.287 0.217 0.000 0.867 40 K CB 1.768 34.396 32.500 0.213 0.000 1.465 40 K HN 0.367 nan 8.250 nan 0.000 0.417 41 F N 1.188 121.163 119.950 0.041 0.000 2.458 41 F HA 0.678 5.205 4.527 0.000 0.000 0.336 41 F C -0.649 175.177 175.800 0.044 0.000 1.114 41 F CA 0.109 58.122 58.000 0.021 0.000 0.987 41 F CB 2.223 41.233 39.000 0.016 0.000 1.130 41 F HN 0.796 nan 8.300 nan 0.000 0.458 42 T N 4.758 119.101 114.554 -0.351 0.000 2.718 42 T HA 0.215 4.565 4.350 0.000 0.000 0.306 42 T C -2.480 172.071 174.700 -0.248 0.000 1.485 42 T CA -0.523 61.436 62.100 -0.234 0.000 0.997 42 T CB 0.706 69.562 68.868 -0.020 0.000 1.504 42 T HN 0.589 nan 8.240 nan 0.000 0.497 43 W N 3.149 124.318 121.300 -0.220 0.000 2.294 43 W HA 0.712 5.372 4.660 0.000 0.000 0.314 43 W C -0.083 176.382 176.519 -0.090 0.000 1.044 43 W CA -1.058 56.186 57.345 -0.169 0.000 1.284 43 W CB 0.524 29.889 29.460 -0.159 0.000 1.231 43 W HN 0.891 nan 8.180 nan 0.000 0.419 44 A N 4.298 127.192 122.820 0.124 0.000 2.440 44 A HA 0.394 4.714 4.320 0.000 0.000 0.251 44 A C 0.450 178.127 177.584 0.156 0.000 1.089 44 A CA -0.068 52.044 52.037 0.124 0.000 0.779 44 A CB 0.196 19.306 19.000 0.184 0.000 1.022 44 A HN 0.611 nan 8.150 nan 0.000 0.492 45 S N 2.281 118.004 115.700 0.038 0.000 2.584 45 S HA 0.262 4.732 4.470 0.000 0.000 0.273 45 S C 0.745 175.350 174.600 0.008 0.000 1.311 45 S CA -0.482 57.732 58.200 0.023 0.000 1.034 45 S CB 1.109 64.287 63.200 -0.037 0.000 0.939 45 S HN 0.665 nan 8.310 nan 0.000 0.513 46 K N 1.229 121.644 120.400 0.026 0.000 2.103 46 K HA -0.191 4.129 4.320 0.000 0.000 0.207 46 K C 2.052 178.665 176.600 0.022 0.000 1.048 46 K CA 1.711 58.015 56.287 0.028 0.000 0.930 46 K CB -0.219 32.296 32.500 0.026 0.000 0.716 46 K HN 0.850 nan 8.250 nan 0.000 0.444 47 E N 1.000 121.198 120.200 -0.005 0.000 2.085 47 E HA -0.222 4.128 4.350 0.000 0.000 0.194 47 E C 2.018 178.583 176.600 -0.058 0.000 0.994 47 E CA 0.980 57.369 56.400 -0.019 0.000 0.801 47 E CB 0.042 29.718 29.700 -0.039 0.000 0.743 47 E HN 0.142 nan 8.360 nan 0.000 0.453 48 L N 0.704 121.853 121.223 -0.124 0.000 2.072 48 L HA -0.068 4.272 4.340 0.000 0.000 0.205 48 L C 2.122 178.887 176.870 -0.176 0.000 1.079 48 L CA 1.311 55.990 54.840 -0.267 0.000 0.752 48 L CB -0.343 41.432 42.059 -0.473 0.000 0.906 48 L HN 0.176 nan 8.230 nan 0.000 0.436 49 L N -0.540 120.665 121.223 -0.030 0.000 2.079 49 L HA -0.215 4.125 4.340 0.000 0.000 0.210 49 L C 2.449 179.496 176.870 0.294 0.000 1.081 49 L CA 1.454 56.402 54.840 0.179 0.000 0.752 49 L CB -0.582 41.589 42.059 0.187 0.000 0.896 49 L HN 0.365 nan 8.230 nan 0.000 0.433 50 E N -0.318 120.011 120.200 0.216 0.000 2.204 50 E HA -0.165 4.185 4.350 0.000 0.000 0.194 50 E C 2.152 178.911 176.600 0.266 0.000 0.989 50 E CA 0.636 57.250 56.400 0.357 0.000 0.824 50 E CB 0.173 30.049 29.700 0.294 0.000 0.756 50 E HN 0.351 nan 8.360 nan 0.000 0.477 51 K N -0.142 120.324 120.400 0.111 0.000 2.076 51 K HA -0.127 4.193 4.320 0.000 0.000 0.204 51 K C 2.081 178.687 176.600 0.010 0.000 1.051 51 K CA 0.987 57.287 56.287 0.022 0.000 0.949 51 K CB -0.276 32.183 32.500 -0.069 0.000 0.726 51 K HN 0.200 nan 8.250 nan 0.000 0.443 52 H N -0.322 118.698 119.070 -0.084 0.000 2.290 52 H HA -0.148 4.408 4.556 0.000 0.000 0.298 52 H C 0.708 175.909 175.328 -0.211 0.000 1.087 52 H CA 1.861 57.806 56.048 -0.172 0.000 1.291 52 H CB 0.008 29.651 29.762 -0.197 0.000 1.369 52 H HN 0.109 nan 8.280 nan 0.000 0.492 53 Y N -0.058 120.401 120.300 0.266 0.000 2.583 53 Y HA 0.365 4.915 4.550 0.000 0.000 0.294 53 Y C 1.908 177.986 175.900 0.297 0.000 1.170 53 Y CA 0.198 58.479 58.100 0.302 0.000 1.265 53 Y CB -0.390 38.321 38.460 0.418 0.000 1.119 53 Y HN 0.377 nan 8.280 nan 0.000 0.522 54 A N -0.205 122.750 122.820 0.224 0.000 1.986 54 A HA -0.243 4.077 4.320 0.000 0.000 0.220 54 A C 1.787 179.363 177.584 -0.014 0.000 1.171 54 A CA 2.225 54.300 52.037 0.063 0.000 0.640 54 A CB -0.344 18.663 19.000 0.013 0.000 0.811 54 A HN 0.334 nan 8.150 nan 0.000 0.451 55 D N -0.654 119.774 120.400 0.046 0.000 2.310 55 D HA -0.008 4.632 4.640 0.000 0.000 0.212 55 D C 1.300 177.615 176.300 0.026 0.000 0.965 55 D CA 0.724 54.742 54.000 0.029 0.000 0.879 55 D CB -0.090 40.747 40.800 0.061 0.000 0.921 55 D HN 0.482 nan 8.370 nan 0.000 0.510 56 L N -0.309 120.956 121.223 0.070 0.000 2.667 56 L HA 0.151 4.491 4.340 0.000 0.000 0.232 56 L C 1.950 178.678 176.870 -0.236 0.000 1.138 56 L CA -0.088 54.804 54.840 0.087 0.000 0.921 56 L CB 0.271 42.549 42.059 0.365 0.000 1.180 56 L HN -0.150 nan 8.230 nan 0.000 0.487 57 S N 1.113 116.443 115.700 -0.617 0.000 2.368 57 S HA -0.249 4.221 4.470 0.000 0.000 0.226 57 S C 1.945 176.255 174.600 -0.484 0.000 1.044 57 S CA 1.932 59.556 58.200 -0.960 0.000 1.062 57 S CB -0.080 62.806 63.200 -0.523 0.000 0.931 57 S HN 0.555 nan 8.310 nan 0.000 0.440 58 A N 0.781 123.447 122.820 -0.258 0.000 2.251 58 A HA 0.201 4.521 4.320 0.000 0.000 0.209 58 A C 0.784 178.307 177.584 -0.102 0.000 1.187 58 A CA 0.021 51.971 52.037 -0.146 0.000 0.823 58 A CB 0.082 19.019 19.000 -0.105 0.000 0.846 58 A HN 0.136 nan 8.150 nan 0.000 0.486 59 R N 0.693 121.143 120.500 -0.085 0.000 2.500 59 R HA 0.402 4.742 4.340 0.000 0.000 0.277 59 R C -2.734 173.531 176.300 -0.059 0.000 1.026 59 R CA -2.385 53.690 56.100 -0.041 0.000 1.058 59 R CB -0.133 30.183 30.300 0.026 0.000 1.078 59 R HN 0.111 nan 8.270 nan 0.000 0.509 60 P HA 0.034 nan 4.420 nan 0.000 0.270 60 P C -0.399 176.736 177.300 -0.276 0.000 1.223 60 P CA -0.190 62.641 63.100 -0.449 0.000 0.785 60 P CB 0.157 31.431 31.700 -0.711 0.000 0.923 61 F N -2.344 117.657 119.950 0.086 0.000 3.097 61 F HA -0.242 4.285 4.527 0.000 0.000 0.278 61 F C 1.337 177.192 175.800 0.093 0.000 0.917 61 F CA 0.200 58.242 58.000 0.071 0.000 0.962 61 F CB -3.090 35.928 39.000 0.029 0.000 0.964 61 F HN 0.220 nan 8.300 nan 0.000 0.668 62 F N 3.050 123.048 119.950 0.079 0.000 2.095 62 F HA -0.106 4.421 4.527 0.000 0.000 0.298 62 F C -0.106 175.731 175.800 0.063 0.000 1.104 62 F CA 2.040 60.071 58.000 0.052 0.000 1.232 62 F CB -1.483 37.535 39.000 0.031 0.000 0.987 62 F HN -0.056 nan 8.300 nan 0.000 0.475 63 P HA -0.088 nan 4.420 nan 0.000 0.221 63 P C 1.711 178.971 177.300 -0.067 0.000 1.145 63 P CA 2.012 65.078 63.100 -0.057 0.000 0.795 63 P CB -0.592 31.164 31.700 0.093 0.000 0.775 64 G N 0.338 109.139 108.800 0.001 0.000 2.403 64 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 64 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 64 G C 1.475 176.361 174.900 -0.022 0.000 1.154 64 G CA 0.427 45.535 45.100 0.013 0.000 0.784 64 G HN 0.262 nan 8.290 nan 0.000 0.538 65 L N 0.945 122.104 121.223 -0.107 0.000 2.027 65 L HA 0.025 4.365 4.340 0.000 0.000 0.206 65 L C 2.835 179.584 176.870 -0.201 0.000 1.074 65 L CA 1.530 56.268 54.840 -0.169 0.000 0.745 65 L CB -0.595 41.281 42.059 -0.305 0.000 0.898 65 L HN 0.050 nan 8.230 nan 0.000 0.433 66 V N 0.464 120.171 119.914 -0.345 0.000 2.332 66 V HA -0.308 3.812 4.120 0.000 0.000 0.248 66 V C 2.396 178.437 176.094 -0.088 0.000 1.055 66 V CA 2.121 64.273 62.300 -0.247 0.000 1.038 66 V CB -1.081 30.512 31.823 -0.384 0.000 0.651 66 V HN 0.512 nan 8.190 nan 0.000 0.450 67 N N -0.779 117.886 118.700 -0.059 0.000 2.120 67 N HA -0.195 4.545 4.740 0.000 0.000 0.188 67 N C 1.726 177.253 175.510 0.028 0.000 1.024 67 N CA 1.683 54.737 53.050 0.006 0.000 0.852 67 N CB -0.435 38.066 38.487 0.022 0.000 1.003 67 N HN 0.660 nan 8.380 nan 0.000 0.424 68 Y N 0.830 121.096 120.300 -0.057 0.000 2.163 68 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 68 Y C 1.929 177.799 175.900 -0.050 0.000 1.136 68 Y CA 1.457 59.526 58.100 -0.051 0.000 1.147 68 Y CB -0.219 38.200 38.460 -0.070 0.000 0.987 68 Y HN -0.005 nan 8.280 nan 0.000 0.509 69 M N 0.485 119.929 119.600 -0.259 0.000 2.358 69 M HA -0.208 4.272 4.480 0.000 0.000 0.264 69 M C 1.635 177.791 176.300 -0.240 0.000 1.064 69 M CA 1.334 56.471 55.300 -0.272 0.000 1.093 69 M CB -1.237 31.366 32.600 0.005 0.000 1.401 69 M HN 0.515 nan 8.290 nan 0.000 0.440 70 N N 0.424 119.050 118.700 -0.123 0.000 2.336 70 N HA -0.032 4.708 4.740 0.000 0.000 0.189 70 N C 1.141 176.759 175.510 0.180 0.000 1.113 70 N CA 0.473 53.562 53.050 0.065 0.000 0.858 70 N CB 0.444 39.011 38.487 0.132 0.000 0.970 70 N HN 0.307 nan 8.380 nan 0.000 0.471 71 S N -1.231 114.405 115.700 -0.107 0.000 2.558 71 S HA 0.261 4.731 4.470 0.000 0.000 0.217 71 S C 0.779 175.234 174.600 -0.242 0.000 0.975 71 S CA 0.016 58.203 58.200 -0.022 0.000 0.912 71 S CB 0.538 63.686 63.200 -0.087 0.000 0.776 71 S HN 0.261 nan 8.310 nan 0.000 0.526 72 G N 1.068 109.381 108.800 -0.813 0.000 2.623 72 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 72 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 72 G C -3.552 170.435 174.900 -1.522 0.000 1.437 72 G CA -1.399 42.991 45.100 -1.183 0.000 0.798 72 G HN 0.050 nan 8.290 nan 0.000 0.488 73 P HA 0.453 nan 4.420 nan 0.000 0.274 73 P C -0.002 176.961 177.300 -0.562 0.000 1.237 73 P CA -0.276 62.254 63.100 -0.950 0.000 0.793 73 P CB 1.600 32.730 31.700 -0.949 0.000 0.977 74 V N -1.392 118.267 119.914 -0.425 0.000 3.102 74 V HA 0.645 4.765 4.120 0.000 0.000 0.312 74 V C -0.677 175.350 176.094 -0.112 0.000 1.135 74 V CA -1.014 61.151 62.300 -0.226 0.000 1.022 74 V CB 2.123 33.817 31.823 -0.215 0.000 1.056 74 V HN 0.195 nan 8.190 nan 0.000 0.436 75 V N 2.724 122.598 119.914 -0.067 0.000 2.315 75 V HA 0.425 4.545 4.120 0.000 0.000 0.265 75 V C -2.489 173.535 176.094 -0.117 0.000 1.019 75 V CA -1.351 60.952 62.300 0.004 0.000 0.824 75 V CB 0.817 32.684 31.823 0.073 0.000 1.072 75 V HN 0.879 nan 8.190 nan 0.000 0.448 76 P HA 0.424 nan 4.420 nan 0.000 0.271 76 P C -0.533 176.798 177.300 0.052 0.000 1.216 76 P CA 0.019 62.977 63.100 -0.237 0.000 0.776 76 P CB 0.921 32.548 31.700 -0.121 0.000 0.881 77 M N 1.052 120.594 119.600 -0.097 0.000 2.622 77 M HA 0.439 4.919 4.480 0.000 0.000 0.276 77 M C -1.363 174.842 176.300 -0.158 0.000 1.265 77 M CA -1.010 54.231 55.300 -0.098 0.000 0.850 77 M CB 2.770 35.244 32.600 -0.210 0.000 1.720 77 M HN -0.098 nan 8.290 nan 0.000 0.465 78 V N 0.729 120.421 119.914 -0.371 0.000 2.525 78 V HA 0.493 4.613 4.120 0.000 0.000 0.299 78 V C -1.803 174.039 176.094 -0.419 0.000 1.034 78 V CA -0.534 61.616 62.300 -0.251 0.000 0.863 78 V CB 1.645 33.324 31.823 -0.240 0.000 0.999 78 V HN 0.809 nan 8.190 nan 0.000 0.423 79 W N 2.148 123.370 121.300 -0.129 0.000 2.666 79 W HA 0.702 5.362 4.660 0.000 0.000 0.334 79 W C 0.088 176.581 176.519 -0.043 0.000 1.051 79 W CA -0.358 56.938 57.345 -0.081 0.000 1.224 79 W CB 1.624 30.972 29.460 -0.186 0.000 1.405 79 W HN 0.568 nan 8.180 nan 0.000 0.513 80 E N 1.681 122.042 120.200 0.268 0.000 2.256 80 E HA 0.758 5.108 4.350 0.000 0.000 0.267 80 E C -0.101 176.690 176.600 0.317 0.000 0.892 80 E CA -0.671 55.842 56.400 0.190 0.000 0.775 80 E CB 1.837 31.603 29.700 0.110 0.000 1.207 80 E HN 0.657 nan 8.360 nan 0.000 0.420 81 G N 1.885 110.847 108.800 0.271 0.000 2.336 81 G HA2 0.159 4.119 3.960 0.000 0.000 0.300 81 G HA3 0.159 4.119 3.960 0.000 0.000 0.300 81 G C -1.714 173.374 174.900 0.314 0.000 1.375 81 G CA -0.865 44.499 45.100 0.441 0.000 0.885 81 G HN 0.587 nan 8.290 nan 0.000 0.599 82 L N 1.319 122.748 121.223 0.344 0.000 2.534 82 L HA 0.395 4.735 4.340 0.000 0.000 0.271 82 L C 1.110 178.151 176.870 0.285 0.000 1.178 82 L CA 0.453 55.430 54.840 0.228 0.000 0.907 82 L CB -0.367 41.834 42.059 0.237 0.000 1.164 82 L HN 0.684 nan 8.230 nan 0.000 0.482 83 N N 2.804 121.601 118.700 0.162 0.000 2.716 83 N HA -0.230 4.510 4.740 0.000 0.000 0.250 83 N C 1.049 176.627 175.510 0.114 0.000 1.033 83 N CA 0.981 54.106 53.050 0.124 0.000 0.727 83 N CB -0.740 37.818 38.487 0.119 0.000 0.950 83 N HN 0.621 nan 8.380 nan 0.000 0.541 84 V N -0.436 119.506 119.914 0.046 0.000 2.490 84 V HA -0.196 3.924 4.120 0.000 0.000 0.250 84 V C 2.089 178.104 176.094 -0.132 0.000 1.061 84 V CA 2.079 64.241 62.300 -0.230 0.000 1.064 84 V CB 0.095 31.697 31.823 -0.368 0.000 0.670 84 V HN 0.293 nan 8.190 nan 0.000 0.461 85 V N 0.300 120.194 119.914 -0.033 0.000 2.220 85 V HA -0.310 3.810 4.120 0.000 0.000 0.246 85 V C 2.510 178.605 176.094 0.001 0.000 1.049 85 V CA 2.791 65.088 62.300 -0.005 0.000 1.003 85 V CB -0.828 31.008 31.823 0.021 0.000 0.634 85 V HN 0.532 nan 8.190 nan 0.000 0.444 86 K N -0.309 120.102 120.400 0.018 0.000 2.026 86 K HA -0.139 4.181 4.320 0.000 0.000 0.208 86 K C 2.248 178.866 176.600 0.030 0.000 1.048 86 K CA 1.937 58.240 56.287 0.026 0.000 0.929 86 K CB -0.560 31.961 32.500 0.035 0.000 0.713 86 K HN 0.464 nan 8.250 nan 0.000 0.439 87 T N 0.396 114.981 114.554 0.052 0.000 2.746 87 T HA -0.130 4.221 4.350 0.000 0.000 0.267 87 T C 1.945 176.663 174.700 0.030 0.000 1.039 87 T CA 1.480 63.630 62.100 0.084 0.000 1.142 87 T CB -0.632 68.383 68.868 0.244 0.000 0.866 87 T HN 0.492 nan 8.240 nan 0.000 0.444 88 G N 1.633 110.420 108.800 -0.021 0.000 2.446 88 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 88 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 88 G C 1.737 176.659 174.900 0.036 0.000 1.168 88 G CA 0.418 45.529 45.100 0.018 0.000 0.771 88 G HN 0.378 nan 8.290 nan 0.000 0.551 89 R N -0.151 120.358 120.500 0.015 0.000 2.081 89 R HA -0.093 4.247 4.340 0.000 0.000 0.235 89 R C 2.672 178.977 176.300 0.009 0.000 1.131 89 R CA 1.535 57.642 56.100 0.011 0.000 0.960 89 R CB -0.495 29.811 30.300 0.009 0.000 0.856 89 R HN 0.514 nan 8.270 nan 0.000 0.436 90 Q N 0.424 120.227 119.800 0.004 0.000 2.084 90 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 90 Q C 2.113 178.098 176.000 -0.025 0.000 0.978 90 Q CA 1.568 57.368 55.803 -0.005 0.000 0.844 90 Q CB 0.046 28.784 28.738 -0.000 0.000 0.898 90 Q HN 0.309 nan 8.270 nan 0.000 0.426 91 M N -0.097 119.472 119.600 -0.052 0.000 2.159 91 M HA -0.167 4.313 4.480 0.000 0.000 0.263 91 M C 1.995 178.268 176.300 -0.046 0.000 1.063 91 M CA 1.120 56.356 55.300 -0.107 0.000 1.110 91 M CB -0.061 32.373 32.600 -0.277 0.000 1.374 91 M HN 0.281 nan 8.290 nan 0.000 0.411 92 L N -0.460 120.766 121.223 0.006 0.000 2.109 92 L HA 0.045 4.385 4.340 0.000 0.000 0.207 92 L C 1.290 178.179 176.870 0.033 0.000 1.086 92 L CA 0.762 55.630 54.840 0.047 0.000 0.760 92 L CB -1.161 40.934 42.059 0.060 0.000 0.910 92 L HN 0.547 nan 8.230 nan 0.000 0.437 93 G N -0.732 108.077 108.800 0.015 0.000 2.610 93 G HA2 -0.057 3.903 3.960 0.000 0.000 0.304 93 G HA3 -0.057 3.903 3.960 0.000 0.000 0.304 93 G C -0.337 174.576 174.900 0.021 0.000 1.309 93 G CA -0.528 44.578 45.100 0.010 0.000 0.906 93 G HN 0.459 nan 8.290 nan 0.000 0.521 94 A N -0.691 122.141 122.820 0.020 0.000 2.445 94 A HA 0.612 4.932 4.320 0.000 0.000 0.242 94 A C 1.776 179.384 177.584 0.041 0.000 1.075 94 A CA 1.408 53.462 52.037 0.028 0.000 0.777 94 A CB 0.056 19.069 19.000 0.022 0.000 1.013 94 A HN 1.719 nan 8.150 nan 0.000 0.493 95 T N 1.303 115.887 114.554 0.051 0.000 2.699 95 T HA -0.147 4.203 4.350 0.000 0.000 0.268 95 T C 1.115 175.851 174.700 0.060 0.000 1.036 95 T CA 1.850 63.991 62.100 0.069 0.000 1.147 95 T CB -0.340 68.579 68.868 0.086 0.000 0.862 95 T HN 0.733 nan 8.240 nan 0.000 0.446 96 N N 1.885 120.613 118.700 0.047 0.000 2.408 96 N HA 0.126 4.866 4.740 0.000 0.000 0.257 96 N C -2.197 173.331 175.510 0.029 0.000 1.064 96 N CA -2.365 50.706 53.050 0.037 0.000 0.952 96 N CB 1.639 40.145 38.487 0.031 0.000 1.093 96 N HN -0.059 nan 8.380 nan 0.000 0.490 97 P HA -0.120 nan 4.420 nan 0.000 0.217 97 P C 0.744 178.051 177.300 0.011 0.000 1.148 97 P CA 1.296 64.410 63.100 0.023 0.000 0.828 97 P CB 0.143 31.860 31.700 0.028 0.000 0.783 98 A N -0.175 122.650 122.820 0.010 0.000 2.019 98 A HA -0.180 4.141 4.320 0.000 0.000 0.219 98 A C 1.616 179.202 177.584 0.003 0.000 1.164 98 A CA 1.829 53.868 52.037 0.004 0.000 0.644 98 A CB -1.017 17.987 19.000 0.005 0.000 0.805 98 A HN 0.127 nan 8.150 nan 0.000 0.449 99 D N -0.326 120.078 120.400 0.007 0.000 2.349 99 D HA 0.131 4.771 4.640 0.000 0.000 0.214 99 D C -0.017 176.284 176.300 0.002 0.000 1.063 99 D CA 0.176 54.179 54.000 0.005 0.000 0.847 99 D CB 0.201 41.007 40.800 0.011 0.000 0.933 99 D HN 0.193 nan 8.370 nan 0.000 0.513 100 S N 0.885 116.585 115.700 0.000 0.000 2.548 100 S HA 0.236 4.706 4.470 0.000 0.000 0.277 100 S C 0.133 174.721 174.600 -0.020 0.000 1.315 100 S CA -0.589 57.608 58.200 -0.005 0.000 1.050 100 S CB 1.027 64.227 63.200 -0.001 0.000 0.918 100 S HN 0.029 nan 8.310 nan 0.000 0.497 101 L N 4.751 125.959 121.223 -0.025 0.000 2.350 101 L HA 0.410 4.750 4.340 0.000 0.000 0.275 101 L C -2.177 174.660 176.870 -0.055 0.000 1.099 101 L CA -2.054 52.764 54.840 -0.035 0.000 0.808 101 L CB -0.161 41.880 42.059 -0.030 0.000 1.149 101 L HN 0.361 nan 8.230 nan 0.000 0.442 102 P HA 0.232 nan 4.420 nan 0.000 0.264 102 P C 0.656 177.905 177.300 -0.086 0.000 1.193 102 P CA 0.715 63.762 63.100 -0.087 0.000 0.763 102 P CB 0.712 32.367 31.700 -0.076 0.000 0.810 103 G N 1.637 110.369 108.800 -0.113 0.000 2.339 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 103 G C 0.357 175.203 174.900 -0.091 0.000 1.015 103 G CA 0.172 45.214 45.100 -0.098 0.000 0.635 103 G HN 0.795 nan 8.290 nan 0.000 0.499 104 T N -0.345 114.161 114.554 -0.080 0.000 2.849 104 T HA 0.685 5.035 4.350 0.000 0.000 0.284 104 T C 1.749 176.424 174.700 -0.042 0.000 1.004 104 T CA 0.005 62.074 62.100 -0.052 0.000 1.021 104 T CB 1.552 70.400 68.868 -0.032 0.000 1.013 104 T HN 0.240 nan 8.240 nan 0.000 0.527 105 I N 0.571 121.158 120.570 0.029 0.000 2.142 105 I HA -0.154 4.016 4.170 0.000 0.000 0.240 105 I C 3.116 179.325 176.117 0.153 0.000 1.078 105 I CA 1.352 62.746 61.300 0.157 0.000 1.343 105 I CB -0.298 37.818 38.000 0.193 0.000 1.046 105 I HN 0.679 nan 8.210 nan 0.000 0.405 106 R N 0.502 121.058 120.500 0.094 0.000 2.120 106 R HA -0.098 4.242 4.340 0.000 0.000 0.234 106 R C 2.341 178.648 176.300 0.012 0.000 1.123 106 R CA 1.306 57.453 56.100 0.078 0.000 0.975 106 R CB -0.600 29.738 30.300 0.064 0.000 0.866 106 R HN 0.465 nan 8.270 nan 0.000 0.446 107 G N 0.982 109.759 108.800 -0.039 0.000 2.408 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 107 G C 0.852 175.656 174.900 -0.161 0.000 1.150 107 G CA 0.727 45.779 45.100 -0.079 0.000 0.776 107 G HN 0.213 nan 8.290 nan 0.000 0.542 108 D N -0.152 120.062 120.400 -0.310 0.000 2.240 108 D HA 0.062 4.702 4.640 0.000 0.000 0.206 108 D C 1.438 177.343 176.300 -0.659 0.000 0.963 108 D CA 0.504 54.139 54.000 -0.608 0.000 0.863 108 D CB -0.039 40.152 40.800 -1.016 0.000 0.973 108 D HN 0.394 nan 8.370 nan 0.000 0.501 109 F N 0.090 120.044 119.950 0.007 0.000 2.682 109 F HA 0.203 4.730 4.527 0.000 0.000 0.308 109 F C 0.941 176.749 175.800 0.013 0.000 1.093 109 F CA -0.696 57.310 58.000 0.011 0.000 1.244 109 F CB 0.169 39.178 39.000 0.016 0.000 1.052 109 F HN -0.025 nan 8.300 nan 0.000 0.573 110 C N -1.843 117.541 119.300 0.140 0.000 3.291 110 C HA 0.720 5.180 4.460 0.000 0.000 0.316 110 C C 0.871 175.891 174.990 0.049 0.000 1.391 110 C CA -0.966 58.111 59.018 0.097 0.000 1.394 110 C CB 0.965 28.768 27.740 0.105 0.000 1.744 110 C HN 0.260 nan 8.230 nan 0.000 0.461 111 I N -0.222 120.370 120.570 0.036 0.000 3.570 111 I HA 0.202 4.372 4.170 0.000 0.000 0.270 111 I C 0.904 177.027 176.117 0.011 0.000 1.162 111 I CA 0.274 61.585 61.300 0.018 0.000 1.413 111 I CB -0.159 37.848 38.000 0.013 0.000 1.437 111 I HN 0.741 nan 8.210 nan 0.000 0.457 112 Q N 1.291 121.093 119.800 0.004 0.000 2.245 112 Q HA 0.220 4.560 4.340 0.000 0.000 0.256 112 Q C 0.805 176.800 176.000 -0.007 0.000 0.942 112 Q CA -0.222 55.576 55.803 -0.008 0.000 0.896 112 Q CB 2.932 31.655 28.738 -0.026 0.000 1.272 112 Q HN 0.112 nan 8.270 nan 0.000 0.442 113 V N 3.750 123.662 119.914 -0.003 0.000 2.453 113 V HA -0.206 3.914 4.120 0.000 0.000 0.252 113 V C 1.429 177.515 176.094 -0.014 0.000 1.068 113 V CA 2.775 65.079 62.300 0.007 0.000 1.070 113 V CB -0.372 31.461 31.823 0.018 0.000 0.664 113 V HN 0.977 nan 8.190 nan 0.000 0.461 114 G N -0.858 107.904 108.800 -0.063 0.000 2.813 114 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 114 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 114 G C 0.970 175.740 174.900 -0.217 0.000 1.150 114 G CA -0.119 44.893 45.100 -0.147 0.000 0.785 114 G HN 0.419 nan 8.290 nan 0.000 0.535 115 R N 0.839 121.276 120.500 -0.105 0.000 2.647 115 R HA 0.095 4.435 4.340 0.000 0.000 0.295 115 R C -0.191 176.125 176.300 0.026 0.000 1.267 115 R CA -0.351 55.715 56.100 -0.056 0.000 1.386 115 R CB 0.015 30.276 30.300 -0.066 0.000 1.309 115 R HN 0.382 nan 8.270 nan 0.000 0.692 116 N N 1.428 120.159 118.700 0.051 0.000 2.455 116 N HA -0.007 4.733 4.740 0.000 0.000 0.258 116 N C 1.294 176.863 175.510 0.099 0.000 1.158 116 N CA -0.193 52.902 53.050 0.076 0.000 0.893 116 N CB -0.511 38.019 38.487 0.073 0.000 1.173 116 N HN 0.567 nan 8.380 nan 0.000 0.503 117 I N -3.860 116.771 120.570 0.101 0.000 3.437 117 I HA -0.416 3.754 4.170 0.000 0.000 0.202 117 I C -0.273 175.891 176.117 0.078 0.000 0.516 117 I CA 1.547 62.901 61.300 0.089 0.000 1.268 117 I CB -1.072 36.977 38.000 0.082 0.000 1.047 117 I HN 0.320 nan 8.210 nan 0.000 0.311 118 I N -0.577 120.051 120.570 0.096 0.000 3.095 118 I HA 0.608 4.778 4.170 0.000 0.000 0.310 118 I C -0.790 175.411 176.117 0.139 0.000 1.196 118 I CA -0.899 60.451 61.300 0.083 0.000 0.985 118 I CB 2.207 40.248 38.000 0.069 0.000 1.250 118 I HN 0.292 nan 8.210 nan 0.000 0.446 119 H N 3.427 122.504 119.070 0.013 0.000 2.717 119 H HA 0.805 5.361 4.556 0.000 0.000 0.366 119 H C -1.129 174.205 175.328 0.010 0.000 1.132 119 H CA -0.380 55.704 56.048 0.060 0.000 1.180 119 H CB 2.137 31.968 29.762 0.115 0.000 1.678 119 H HN 0.712 nan 8.280 nan 0.000 0.537 120 G N 2.305 110.706 108.800 -0.664 0.000 2.701 120 G HA2 0.398 4.358 3.960 0.000 0.000 0.300 120 G HA3 0.398 4.358 3.960 0.000 0.000 0.300 120 G C -0.977 173.581 174.900 -0.570 0.000 1.410 120 G CA -0.778 44.037 45.100 -0.475 0.000 1.014 120 G HN 0.699 nan 8.290 nan 0.000 0.509 121 S N 0.485 116.054 115.700 -0.219 0.000 2.554 121 S HA -0.027 4.443 4.470 0.000 0.000 0.290 121 S C 1.208 175.793 174.600 -0.024 0.000 1.309 121 S CA 0.195 58.400 58.200 0.008 0.000 1.047 121 S CB 1.207 64.496 63.200 0.149 0.000 0.828 121 S HN 0.772 nan 8.310 nan 0.000 0.509 122 D N 1.050 121.469 120.400 0.033 0.000 2.091 122 D HA 0.188 4.828 4.640 0.000 0.000 0.199 122 D C 0.411 176.736 176.300 0.042 0.000 0.980 122 D CA 1.379 55.408 54.000 0.047 0.000 0.831 122 D CB 0.121 40.971 40.800 0.082 0.000 0.987 122 D HN 0.665 nan 8.370 nan 0.000 0.460 123 A N -1.727 121.122 122.820 0.048 0.000 2.599 123 A HA 0.455 4.775 4.320 0.000 0.000 0.290 123 A C 0.939 178.550 177.584 0.046 0.000 1.101 123 A CA -0.101 51.961 52.037 0.041 0.000 0.674 123 A CB 0.530 19.552 19.000 0.037 0.000 1.277 123 A HN -0.107 nan 8.150 nan 0.000 0.419 124 V N 0.578 120.515 119.914 0.039 0.000 2.252 124 V HA -0.247 3.873 4.120 0.000 0.000 0.249 124 V C 2.411 178.530 176.094 0.042 0.000 1.056 124 V CA 2.921 65.245 62.300 0.040 0.000 1.022 124 V CB -1.055 30.787 31.823 0.032 0.000 0.641 124 V HN 0.965 nan 8.190 nan 0.000 0.445 125 E N 1.214 121.435 120.200 0.034 0.000 2.097 125 E HA -0.186 4.164 4.350 0.000 0.000 0.196 125 E C 2.389 179.008 176.600 0.032 0.000 1.000 125 E CA 1.869 58.286 56.400 0.029 0.000 0.804 125 E CB -0.617 29.096 29.700 0.022 0.000 0.740 125 E HN 0.795 nan 8.360 nan 0.000 0.454 126 S N 0.109 115.832 115.700 0.039 0.000 2.436 126 S HA 0.122 4.592 4.470 0.000 0.000 0.228 126 S C 2.166 176.806 174.600 0.067 0.000 1.014 126 S CA 0.533 58.757 58.200 0.041 0.000 0.950 126 S CB -0.172 63.055 63.200 0.046 0.000 0.784 126 S HN 0.295 nan 8.310 nan 0.000 0.504 127 A N 1.997 124.869 122.820 0.086 0.000 1.902 127 A HA -0.110 4.211 4.320 0.000 0.000 0.217 127 A C 2.139 179.787 177.584 0.108 0.000 1.181 127 A CA 1.784 53.898 52.037 0.128 0.000 0.623 127 A CB -0.904 18.165 19.000 0.116 0.000 0.818 127 A HN 0.509 nan 8.150 nan 0.000 0.443 128 E N -0.116 120.127 120.200 0.072 0.000 2.070 128 E HA -0.208 4.142 4.350 0.000 0.000 0.197 128 E C 1.997 178.624 176.600 0.045 0.000 1.004 128 E CA 1.957 58.391 56.400 0.057 0.000 0.805 128 E CB -0.109 29.613 29.700 0.038 0.000 0.744 128 E HN 0.649 nan 8.360 nan 0.000 0.451 129 K N -0.068 120.348 120.400 0.026 0.000 2.103 129 K HA -0.077 4.243 4.320 0.000 0.000 0.204 129 K C 2.109 178.703 176.600 -0.010 0.000 1.052 129 K CA 1.353 57.641 56.287 0.001 0.000 0.945 129 K CB 0.020 32.510 32.500 -0.017 0.000 0.722 129 K HN 0.121 nan 8.250 nan 0.000 0.443 130 E N 0.596 120.786 120.200 -0.017 0.000 2.107 130 E HA -0.110 4.240 4.350 0.000 0.000 0.191 130 E C 1.939 178.474 176.600 -0.108 0.000 0.982 130 E CA 0.854 57.195 56.400 -0.097 0.000 0.809 130 E CB -0.035 29.559 29.700 -0.177 0.000 0.756 130 E HN 0.220 nan 8.360 nan 0.000 0.459 131 I N 1.209 121.804 120.570 0.042 0.000 2.179 131 I HA -0.276 3.894 4.170 0.000 0.000 0.242 131 I C 2.471 178.729 176.117 0.235 0.000 1.088 131 I CA 1.077 62.512 61.300 0.224 0.000 1.357 131 I CB -0.249 37.882 38.000 0.219 0.000 1.051 131 I HN 0.085 nan 8.210 nan 0.000 0.409 132 A N 0.211 123.105 122.820 0.123 0.000 2.070 132 A HA -0.173 4.147 4.320 0.000 0.000 0.220 132 A C 2.201 179.807 177.584 0.036 0.000 1.159 132 A CA 1.343 53.432 52.037 0.086 0.000 0.656 132 A CB -0.561 18.465 19.000 0.043 0.000 0.800 132 A HN 0.420 nan 8.150 nan 0.000 0.453 133 L N -2.479 118.740 121.223 -0.007 0.000 2.162 133 L HA 0.101 4.441 4.340 0.000 0.000 0.205 133 L C 1.863 178.567 176.870 -0.277 0.000 1.086 133 L CA 1.536 56.280 54.840 -0.160 0.000 0.778 133 L CB -0.412 41.536 42.059 -0.186 0.000 0.928 133 L HN 0.525 nan 8.230 nan 0.000 0.446 134 W N -1.591 119.586 121.300 -0.204 0.000 2.812 134 W HA 0.224 4.885 4.660 0.000 0.000 0.263 134 W C 0.183 176.429 176.519 -0.455 0.000 1.284 134 W CA -0.200 56.946 57.345 -0.332 0.000 1.430 134 W CB 0.132 29.358 29.460 -0.390 0.000 1.088 134 W HN -0.130 nan 8.180 nan 0.000 0.623 135 F N 0.382 120.446 119.950 0.190 0.000 2.588 135 F HA 0.337 4.864 4.527 0.000 0.000 0.314 135 F C 0.329 176.170 175.800 0.068 0.000 1.069 135 F CA -1.367 56.712 58.000 0.132 0.000 0.931 135 F CB 0.781 39.867 39.000 0.145 0.000 1.260 135 F HN -0.418 nan 8.300 nan 0.000 0.465 136 N N 0.829 119.695 118.700 0.277 0.000 2.434 136 N HA 0.178 4.918 4.740 0.000 0.000 0.266 136 N C 0.606 176.205 175.510 0.149 0.000 1.223 136 N CA -0.292 52.849 53.050 0.152 0.000 0.972 136 N CB 0.850 39.399 38.487 0.104 0.000 1.207 136 N HN 0.681 nan 8.380 nan 0.000 0.525 137 E N 0.432 120.687 120.200 0.092 0.000 2.274 137 E HA -0.058 4.292 4.350 0.000 0.000 0.194 137 E C 0.819 177.451 176.600 0.054 0.000 0.996 137 E CA 0.698 57.137 56.400 0.065 0.000 0.840 137 E CB 0.221 29.948 29.700 0.046 0.000 0.772 137 E HN 0.332 nan 8.360 nan 0.000 0.491 138 K N 0.858 121.295 120.400 0.061 0.000 2.366 138 K HA -0.053 4.267 4.320 0.000 0.000 0.198 138 K C 1.289 177.924 176.600 0.058 0.000 1.044 138 K CA 0.656 56.974 56.287 0.052 0.000 0.973 138 K CB 0.208 32.737 32.500 0.049 0.000 0.767 138 K HN 0.254 nan 8.250 nan 0.000 0.475 139 E N 0.391 120.644 120.200 0.088 0.000 2.474 139 E HA 0.091 4.441 4.350 0.000 0.000 0.194 139 E C -0.037 176.545 176.600 -0.030 0.000 1.041 139 E CA -0.058 56.402 56.400 0.100 0.000 0.874 139 E CB 0.334 30.215 29.700 0.301 0.000 0.914 139 E HN 0.135 nan 8.360 nan 0.000 0.498 140 L N 2.480 123.677 121.223 -0.042 0.000 2.268 140 L HA 0.224 4.564 4.340 0.000 0.000 0.289 140 L C -0.262 176.591 176.870 -0.029 0.000 1.064 140 L CA -0.593 54.191 54.840 -0.094 0.000 0.824 140 L CB 0.969 42.992 42.059 -0.060 0.000 1.202 140 L HN -0.170 nan 8.230 nan 0.000 0.433 141 V N 2.100 122.000 119.914 -0.024 0.000 2.546 141 V HA 0.290 4.410 4.120 0.000 0.000 0.284 141 V C 0.675 176.868 176.094 0.164 0.000 1.050 141 V CA -0.420 61.906 62.300 0.042 0.000 0.981 141 V CB 1.511 33.322 31.823 -0.019 0.000 0.990 141 V HN 0.826 nan 8.190 nan 0.000 0.474 142 T N 3.708 118.370 114.554 0.180 0.000 2.779 142 T HA 0.725 5.076 4.350 0.000 0.000 0.280 142 T C -0.892 174.002 174.700 0.323 0.000 0.987 142 T CA -0.537 61.683 62.100 0.200 0.000 0.966 142 T CB 1.314 70.234 68.868 0.086 0.000 0.933 142 T HN 0.914 nan 8.240 nan 0.000 0.442 143 W N 0.804 122.104 121.300 0.001 0.000 2.959 143 W HA 0.622 5.282 4.660 0.000 0.000 0.358 143 W C -2.136 174.401 176.519 0.030 0.000 1.228 143 W CA -1.174 56.179 57.345 0.013 0.000 1.183 143 W CB 0.529 29.994 29.460 0.008 0.000 1.467 143 W HN 0.589 nan 8.180 nan 0.000 0.578 144 T N 3.190 117.726 114.554 -0.029 0.000 2.890 144 T HA 0.398 4.748 4.350 0.000 0.000 0.295 144 T C -2.539 172.085 174.700 -0.127 0.000 0.993 144 T CA -0.855 61.126 62.100 -0.199 0.000 0.979 144 T CB 1.653 70.499 68.868 -0.038 0.000 0.967 144 T HN 0.044 nan 8.240 nan 0.000 0.441 145 P HA 0.332 nan 4.420 nan 0.000 0.271 145 P C 0.652 177.980 177.300 0.047 0.000 1.216 145 P CA -0.439 62.600 63.100 -0.103 0.000 0.776 145 P CB 0.616 32.200 31.700 -0.194 0.000 0.881 146 A N 2.892 125.792 122.820 0.134 0.000 2.019 146 A HA -0.031 4.289 4.320 0.000 0.000 0.219 146 A C 1.929 179.606 177.584 0.155 0.000 1.164 146 A CA 1.714 53.830 52.037 0.132 0.000 0.644 146 A CB -1.161 17.921 19.000 0.136 0.000 0.805 146 A HN 0.570 nan 8.150 nan 0.000 0.449 147 A N -0.764 122.148 122.820 0.153 0.000 2.251 147 A HA 0.128 4.448 4.320 0.000 0.000 0.209 147 A C 1.828 179.525 177.584 0.188 0.000 1.187 147 A CA 0.955 53.121 52.037 0.214 0.000 0.823 147 A CB -0.362 18.719 19.000 0.135 0.000 0.846 147 A HN 0.493 nan 8.150 nan 0.000 0.486 148 K N 0.561 121.018 120.400 0.095 0.000 2.071 148 K HA -0.280 4.040 4.320 0.000 0.000 0.217 148 K C 0.858 177.467 176.600 0.015 0.000 1.054 148 K CA 2.200 58.521 56.287 0.056 0.000 0.937 148 K CB -0.252 32.274 32.500 0.042 0.000 0.719 148 K HN 0.413 nan 8.250 nan 0.000 0.454 149 D N -1.052 119.298 120.400 -0.083 0.000 2.310 149 D HA -0.136 4.504 4.640 0.000 0.000 0.212 149 D C 1.306 177.303 176.300 -0.505 0.000 0.965 149 D CA 0.914 54.719 54.000 -0.325 0.000 0.879 149 D CB -0.198 40.321 40.800 -0.469 0.000 0.921 149 D HN 0.446 nan 8.370 nan 0.000 0.510 150 W N 0.057 121.334 121.300 -0.038 0.000 3.197 150 W HA 0.299 4.959 4.660 0.000 0.000 0.274 150 W C 1.917 178.360 176.519 -0.126 0.000 1.297 150 W CA -0.306 57.001 57.345 -0.064 0.000 1.662 150 W CB 0.111 29.541 29.460 -0.050 0.000 1.106 150 W HN -0.090 nan 8.180 nan 0.000 0.663 151 I N -2.331 118.195 120.570 -0.073 0.000 3.445 151 I HA 0.057 4.227 4.170 0.000 0.000 0.288 151 I C -0.327 175.485 176.117 -0.508 0.000 1.198 151 I CA 0.323 61.415 61.300 -0.347 0.000 1.417 151 I CB 0.217 37.897 38.000 -0.534 0.000 1.205 151 I HN -0.310 nan 8.210 nan 0.000 0.448 152 Y N 1.236 121.506 120.300 -0.051 0.000 2.446 152 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 152 Y C 0.218 176.060 175.900 -0.097 0.000 0.984 152 Y CA -1.423 56.640 58.100 -0.061 0.000 1.058 152 Y CB 0.927 39.355 38.460 -0.052 0.000 1.220 152 Y HN -0.068 nan 8.280 nan 0.000 0.455 153 E N 0.000 120.260 120.200 0.099 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.404 56.400 0.006 0.000 0.976 153 E CB 0.000 29.704 29.700 0.007 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440