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 1gv7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcSQKN VAcKNGQTNc YISKSSFQVT TcKLHGGSPW PPcQYRATAG DATA SEQUENCE FRNVVVAcEN GLPVHLDQSI FR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.037 0.000 2.045 2 D CA 0.000 54.015 54.000 0.024 0.000 0.868 2 D CB 0.000 40.811 40.800 0.019 0.000 0.688 3 N N 1.225 119.958 118.700 0.056 0.000 2.275 3 N HA 0.014 3.950 4.740 -1.340 0.000 0.236 3 N C 1.380 176.959 175.510 0.115 0.000 1.154 3 N CA 0.142 53.249 53.050 0.095 0.000 0.866 3 N CB 0.771 39.331 38.487 0.123 0.000 1.093 3 N HN 0.408 nan 8.380 nan 0.000 0.515 4 S N 0.169 115.914 115.700 0.075 0.000 2.442 4 S HA -0.057 3.609 4.470 -1.340 0.000 0.236 4 S C 1.879 176.538 174.600 0.097 0.000 1.007 4 S CA 0.533 58.775 58.200 0.071 0.000 0.965 4 S CB 0.051 63.273 63.200 0.037 0.000 0.773 4 S HN 0.236 nan 8.310 nan 0.000 0.504 5 R N -0.440 120.116 120.500 0.094 0.000 2.062 5 R HA 0.012 3.548 4.340 -1.340 0.000 0.229 5 R C 2.304 178.708 176.300 0.173 0.000 1.128 5 R CA 1.522 57.680 56.100 0.097 0.000 0.960 5 R CB -0.574 29.749 30.300 0.039 0.000 0.855 5 R HN 0.548 nan 8.270 nan 0.000 0.432 6 Y N 1.850 122.175 120.300 0.041 0.000 2.181 6 Y HA -0.222 3.525 4.550 -1.339 0.000 0.288 6 Y C 2.446 178.429 175.900 0.139 0.000 1.146 6 Y CA 1.868 60.005 58.100 0.062 0.000 1.164 6 Y CB -0.717 37.748 38.460 0.010 0.000 0.982 6 Y HN 0.125 nan 8.280 nan 0.000 0.515 7 T N -2.528 111.996 114.554 -0.050 0.000 2.867 7 T HA -0.242 3.305 4.350 -1.340 0.000 0.268 7 T C 1.803 176.473 174.700 -0.049 0.000 1.057 7 T CA 1.770 63.784 62.100 -0.144 0.000 1.136 7 T CB -0.947 67.903 68.868 -0.030 0.000 0.874 7 T HN 0.614 nan 8.240 nan 0.000 0.466 8 H N 0.331 119.381 119.070 -0.033 0.000 2.389 8 H HA 0.044 3.796 4.556 -1.340 0.000 0.299 8 H C 1.776 177.093 175.328 -0.018 0.000 1.081 8 H CA 1.510 57.543 56.048 -0.025 0.000 1.345 8 H CB -0.659 29.102 29.762 -0.001 0.000 1.393 8 H HN 0.414 nan 8.280 nan 0.000 0.520 9 F N 0.628 120.485 119.950 -0.155 0.000 2.102 9 F HA -0.146 3.578 4.527 -1.338 0.000 0.298 9 F C 1.961 177.666 175.800 -0.159 0.000 1.105 9 F CA 1.494 59.413 58.000 -0.136 0.000 1.239 9 F CB -0.566 38.413 39.000 -0.035 0.000 0.991 9 F HN 0.186 nan 8.300 nan 0.000 0.474 10 L N -0.393 120.656 121.223 -0.291 0.000 2.012 10 L HA -0.257 3.280 4.340 -1.340 0.000 0.210 10 L C 2.356 179.100 176.870 -0.209 0.000 1.073 10 L CA 1.949 56.616 54.840 -0.287 0.000 0.748 10 L CB -1.386 40.517 42.059 -0.260 0.000 0.891 10 L HN 0.133 nan 8.230 nan 0.000 0.431 11 T N -1.399 113.022 114.554 -0.222 0.000 2.803 11 T HA -0.281 3.265 4.350 -1.340 0.000 0.269 11 T C 1.849 176.388 174.700 -0.270 0.000 1.052 11 T CA 1.502 63.489 62.100 -0.188 0.000 1.136 11 T CB -0.099 68.670 68.868 -0.164 0.000 0.864 11 T HN 0.347 nan 8.240 nan 0.000 0.467 12 Q N -0.989 118.499 119.800 -0.520 0.000 2.392 12 Q HA 0.045 3.581 4.340 -1.340 0.000 0.219 12 Q C 0.897 176.229 176.000 -1.114 0.000 0.895 12 Q CA 0.427 55.769 55.803 -0.768 0.000 0.929 12 Q CB 0.540 28.686 28.738 -0.986 0.000 1.077 12 Q HN 0.537 nan 8.270 nan 0.000 0.532 13 H N -1.569 117.162 119.070 -0.564 0.000 3.052 13 H HA 0.142 3.894 4.556 -1.341 0.000 0.257 13 H C -1.314 173.851 175.328 -0.272 0.000 1.193 13 H CA -0.068 55.608 56.048 -0.619 0.000 1.072 13 H CB 0.567 29.815 29.762 -0.856 0.000 1.685 13 H HN 0.080 nan 8.280 nan 0.000 0.630 14 Y N 1.544 121.754 120.300 -0.149 0.000 2.391 14 Y HA 0.428 4.175 4.550 -1.339 0.000 0.341 14 Y C -1.355 174.601 175.900 0.095 0.000 0.965 14 Y CA -1.343 56.735 58.100 -0.037 0.000 1.067 14 Y CB 1.680 40.066 38.460 -0.123 0.000 1.199 14 Y HN -0.051 nan 8.280 nan 0.000 0.450 15 D N 4.111 124.208 120.400 -0.505 0.000 2.319 15 D HA 0.419 4.255 4.640 -1.340 0.000 0.237 15 D C 0.210 176.265 176.300 -0.409 0.000 1.353 15 D CA 0.317 54.083 54.000 -0.390 0.000 0.992 15 D CB 1.248 42.013 40.800 -0.059 0.000 1.368 15 D HN 0.698 nan 8.370 nan 0.000 0.564 16 A N 4.042 126.438 122.820 -0.707 0.000 1.892 16 A HA -0.110 3.406 4.320 -1.340 0.000 0.218 16 A C 0.740 178.264 177.584 -0.100 0.000 1.188 16 A CA 1.287 53.136 52.037 -0.312 0.000 0.631 16 A CB 0.031 18.955 19.000 -0.126 0.000 0.822 16 A HN 0.429 nan 8.150 nan 0.000 0.447 17 K N 0.309 120.626 120.400 -0.137 0.000 2.701 17 K HA 0.296 3.812 4.320 -1.340 0.000 0.212 17 K C -3.025 173.449 176.600 -0.212 0.000 1.035 17 K CA -1.694 54.504 56.287 -0.149 0.000 1.048 17 K CB 1.864 34.307 32.500 -0.095 0.000 1.234 17 K HN 0.242 nan 8.250 nan 0.000 0.540 18 P HA 0.013 nan 4.420 nan 0.000 0.271 18 P C -0.221 176.853 177.300 -0.376 0.000 1.216 18 P CA -0.056 62.771 63.100 -0.455 0.000 0.776 18 P CB 1.003 32.080 31.700 -1.039 0.000 0.881 19 Q N 0.641 120.313 119.800 -0.214 0.000 2.444 19 Q HA 0.261 3.797 4.340 -1.340 0.000 0.206 19 Q C 0.917 176.812 176.000 -0.174 0.000 0.948 19 Q CA 0.215 55.936 55.803 -0.138 0.000 0.946 19 Q CB 0.272 28.990 28.738 -0.033 0.000 1.027 19 Q HN 0.764 nan 8.270 nan 0.000 0.513 20 G N -0.029 108.544 108.800 -0.378 0.000 2.340 20 G HA2 0.366 3.522 3.960 -1.340 0.000 0.299 20 G HA3 0.366 3.522 3.960 -1.340 0.000 0.299 20 G C -1.125 173.382 174.900 -0.654 0.000 1.291 20 G CA -0.915 43.992 45.100 -0.322 0.000 0.841 20 G HN 0.062 nan 8.290 nan 0.000 0.500 21 R N 0.073 120.377 120.500 -0.327 0.000 2.490 21 R HA 0.229 3.765 4.340 -1.340 0.000 0.410 21 R C -0.960 175.355 176.300 0.026 0.000 0.876 21 R CA -0.202 55.745 56.100 -0.257 0.000 1.061 21 R CB 0.610 30.774 30.300 -0.227 0.000 1.553 21 R HN 0.688 nan 8.270 nan 0.000 0.593 22 D N -1.784 118.674 120.400 0.097 0.000 2.616 22 D HA 0.187 4.023 4.640 -1.340 0.000 0.260 22 D C 0.507 176.906 176.300 0.165 0.000 1.158 22 D CA -0.661 53.407 54.000 0.114 0.000 1.085 22 D CB 0.429 41.270 40.800 0.068 0.000 1.222 22 D HN -0.328 nan 8.370 nan 0.000 0.626 23 D N -1.096 119.379 120.400 0.125 0.000 2.123 23 D HA -0.143 3.694 4.640 -1.340 0.000 0.196 23 D C 2.282 178.649 176.300 0.111 0.000 0.992 23 D CA 2.784 56.862 54.000 0.129 0.000 0.833 23 D CB -0.605 40.253 40.800 0.096 0.000 0.954 23 D HN 0.491 nan 8.370 nan 0.000 0.455 24 R N 0.387 120.941 120.500 0.090 0.000 2.091 24 R HA -0.201 3.335 4.340 -1.340 0.000 0.238 24 R C 2.263 178.599 176.300 0.060 0.000 1.136 24 R CA 1.873 58.012 56.100 0.064 0.000 0.959 24 R CB -2.047 28.285 30.300 0.052 0.000 0.856 24 R HN 0.478 nan 8.270 nan 0.000 0.437 25 Y N 0.171 120.453 120.300 -0.029 0.000 2.145 25 Y HA -0.187 3.557 4.550 -1.343 0.000 0.286 25 Y C 2.600 178.442 175.900 -0.096 0.000 1.145 25 Y CA 1.258 59.312 58.100 -0.076 0.000 1.148 25 Y CB -0.797 37.611 38.460 -0.087 0.000 0.981 25 Y HN 0.303 nan 8.280 nan 0.000 0.507 26 c N 0.886 119.363 118.600 -0.205 0.000 2.413 26 c HA -0.195 3.571 4.570 -1.340 0.000 0.277 26 c C 2.573 176.509 174.090 -0.258 0.000 1.228 26 c CA 1.698 57.850 56.329 -0.294 0.000 1.731 26 c CB -1.104 41.393 42.510 -0.022 0.000 2.042 26 c HN 0.635 nan 8.230 nan 0.000 0.468 27 E N 0.092 120.278 120.200 -0.023 0.000 2.204 27 E HA -0.184 3.362 4.350 -1.340 0.000 0.195 27 E C 2.272 178.845 176.600 -0.044 0.000 0.990 27 E CA 1.367 57.818 56.400 0.085 0.000 0.821 27 E CB -0.120 29.654 29.700 0.124 0.000 0.750 27 E HN 0.625 nan 8.360 nan 0.000 0.477 28 S N 0.362 115.975 115.700 -0.145 0.000 2.356 28 S HA -0.075 3.591 4.470 -1.340 0.000 0.219 28 S C 1.988 176.437 174.600 -0.252 0.000 1.036 28 S CA 0.454 58.556 58.200 -0.164 0.000 0.965 28 S CB -0.059 63.054 63.200 -0.146 0.000 0.864 28 S HN 0.255 nan 8.310 nan 0.000 0.471 29 I N 1.631 121.921 120.570 -0.466 0.000 2.394 29 I HA -0.088 3.278 4.170 -1.340 0.000 0.251 29 I C 2.144 178.058 176.117 -0.340 0.000 1.136 29 I CA 1.280 62.258 61.300 -0.536 0.000 1.425 29 I CB -0.196 37.168 38.000 -1.059 0.000 1.079 29 I HN 0.304 nan 8.210 nan 0.000 0.425 30 M N 0.603 120.028 119.600 -0.292 0.000 2.117 30 M HA -0.198 3.478 4.480 -1.340 0.000 0.262 30 M C 2.747 178.999 176.300 -0.080 0.000 1.065 30 M CA 2.293 57.493 55.300 -0.168 0.000 1.114 30 M CB -1.634 30.766 32.600 -0.333 0.000 1.361 30 M HN 0.431 nan 8.290 nan 0.000 0.408 31 R N 0.333 120.793 120.500 -0.067 0.000 2.073 31 R HA -0.038 3.499 4.340 -1.340 0.000 0.229 31 R C 2.194 178.465 176.300 -0.048 0.000 1.120 31 R CA 1.735 57.819 56.100 -0.028 0.000 0.967 31 R CB -1.293 28.999 30.300 -0.013 0.000 0.862 31 R HN 0.433 nan 8.270 nan 0.000 0.436 32 R N -0.120 120.330 120.500 -0.083 0.000 2.127 32 R HA 0.015 3.551 4.340 -1.340 0.000 0.238 32 R C 1.982 178.240 176.300 -0.069 0.000 1.134 32 R CA 1.350 57.401 56.100 -0.081 0.000 0.975 32 R CB 0.025 30.255 30.300 -0.116 0.000 0.865 32 R HN 0.216 nan 8.270 nan 0.000 0.447 33 R N -0.605 119.853 120.500 -0.071 0.000 2.317 33 R HA 0.126 3.662 4.340 -1.340 0.000 0.208 33 R C 0.809 177.085 176.300 -0.039 0.000 0.914 33 R CA 0.706 56.776 56.100 -0.050 0.000 1.060 33 R CB 0.440 30.727 30.300 -0.021 0.000 1.015 33 R HN 0.449 nan 8.270 nan 0.000 0.498 34 G N 0.928 109.711 108.800 -0.030 0.000 2.143 34 G HA2 -0.208 2.948 3.960 -1.340 0.000 0.248 34 G HA3 -0.208 2.948 3.960 -1.340 0.000 0.248 34 G C 0.207 175.101 174.900 -0.010 0.000 0.991 34 G CA -0.174 44.917 45.100 -0.015 0.000 0.689 34 G HN 0.180 nan 8.290 nan 0.000 0.522 35 L N 1.757 122.972 121.223 -0.015 0.000 2.783 35 L HA 0.339 3.875 4.340 -1.340 0.000 0.236 35 L C 1.995 178.891 176.870 0.043 0.000 1.225 35 L CA 1.493 56.330 54.840 -0.006 0.000 1.026 35 L CB -0.579 41.453 42.059 -0.045 0.000 1.314 35 L HN 0.498 nan 8.230 nan 0.000 0.489 36 T N -5.886 108.696 114.554 0.046 0.000 3.040 36 T HA 0.408 3.954 4.350 -1.340 0.000 0.266 36 T C 0.858 175.583 174.700 0.043 0.000 1.005 36 T CA 0.452 62.601 62.100 0.081 0.000 0.906 36 T CB 0.351 69.272 68.868 0.090 0.000 1.082 36 T HN 0.211 nan 8.240 nan 0.000 0.531 37 S N 2.159 117.865 115.700 0.011 0.000 2.389 37 S HA 0.712 4.378 4.470 -1.340 0.000 0.201 37 S C -2.309 172.261 174.600 -0.050 0.000 1.422 37 S CA -1.140 57.046 58.200 -0.023 0.000 1.216 37 S CB 0.085 63.277 63.200 -0.012 0.000 1.130 37 S HN 0.181 nan 8.310 nan 0.000 0.465 38 P HA 0.499 nan 4.420 nan 0.000 0.275 38 P C -0.461 176.825 177.300 -0.024 0.000 1.266 38 P CA -0.613 62.425 63.100 -0.104 0.000 0.793 38 P CB 0.337 31.939 31.700 -0.162 0.000 1.074 39 c N 1.037 119.634 118.600 -0.005 0.000 2.651 39 c HA 0.110 3.876 4.570 -1.340 0.000 0.410 39 c C 0.999 175.145 174.090 0.093 0.000 1.372 39 c CA -0.351 56.022 56.329 0.074 0.000 1.707 39 c CB -1.747 40.783 42.510 0.034 0.000 2.501 39 c HN 0.447 nan 8.230 nan 0.000 0.598 40 K N 2.741 123.237 120.400 0.159 0.000 2.379 40 K HA 0.059 3.575 4.320 -1.340 0.000 0.284 40 K C 1.102 177.818 176.600 0.193 0.000 1.044 40 K CA -0.029 56.334 56.287 0.126 0.000 0.974 40 K CB 0.632 33.178 32.500 0.077 0.000 0.962 40 K HN 0.767 nan 8.250 nan 0.000 0.474 41 D N 4.167 124.639 120.400 0.120 0.000 2.149 41 D HA -0.172 3.664 4.640 -1.340 0.000 0.198 41 D C 0.624 177.028 176.300 0.173 0.000 0.990 41 D CA 1.197 55.270 54.000 0.122 0.000 0.839 41 D CB 0.026 40.867 40.800 0.070 0.000 0.948 41 D HN 0.445 nan 8.370 nan 0.000 0.460 42 I N -1.697 118.956 120.570 0.138 0.000 2.743 42 I HA 0.397 3.763 4.170 -1.340 0.000 0.292 42 I C -2.137 174.001 176.117 0.036 0.000 1.343 42 I CA -0.834 60.537 61.300 0.118 0.000 1.038 42 I CB 2.016 40.081 38.000 0.107 0.000 1.311 42 I HN -0.049 nan 8.210 nan 0.000 0.426 43 N N 3.012 121.690 118.700 -0.037 0.000 2.367 43 N HA 0.585 4.521 4.740 -1.340 0.000 0.278 43 N C -1.839 173.504 175.510 -0.279 0.000 1.117 43 N CA -0.240 52.701 53.050 -0.182 0.000 0.867 43 N CB 2.594 40.886 38.487 -0.325 0.000 1.649 43 N HN 0.497 nan 8.380 nan 0.000 0.479 44 T N 2.164 116.491 114.554 -0.379 0.000 2.841 44 T HA 0.538 4.084 4.350 -1.340 0.000 0.283 44 T C -1.125 173.226 174.700 -0.583 0.000 1.000 44 T CA -0.212 61.607 62.100 -0.468 0.000 0.977 44 T CB 0.293 68.700 68.868 -0.768 0.000 0.979 44 T HN 0.242 nan 8.240 nan 0.000 0.446 45 F N 2.024 121.845 119.950 -0.214 0.000 2.450 45 F HA 0.618 4.338 4.527 -1.346 0.000 0.332 45 F C 0.287 175.810 175.800 -0.462 0.000 1.093 45 F CA -1.154 56.706 58.000 -0.234 0.000 1.003 45 F CB 1.092 40.044 39.000 -0.081 0.000 1.151 45 F HN 0.312 nan 8.300 nan 0.000 0.474 46 I N 3.643 124.090 120.570 -0.205 0.000 2.412 46 I HA 0.329 3.695 4.170 -1.340 0.000 0.296 46 I C -0.454 175.548 176.117 -0.192 0.000 0.987 46 I CA -0.732 60.428 61.300 -0.234 0.000 1.180 46 I CB 1.232 39.198 38.000 -0.057 0.000 1.340 46 I HN 0.498 nan 8.210 nan 0.000 0.455 47 H N 3.583 122.781 119.070 0.214 0.000 2.670 47 H HA 0.833 4.584 4.556 -1.342 0.000 0.361 47 H C 0.333 175.829 175.328 0.280 0.000 1.169 47 H CA -0.659 55.476 56.048 0.144 0.000 1.198 47 H CB 1.952 31.755 29.762 0.067 0.000 1.700 47 H HN 0.857 nan 8.280 nan 0.000 0.542 48 G N 0.593 109.609 108.800 0.359 0.000 2.331 48 G HA2 -0.190 2.966 3.960 -1.340 0.000 0.479 48 G HA3 -0.190 2.966 3.960 -1.340 0.000 0.479 48 G C -0.796 174.335 174.900 0.386 0.000 1.262 48 G CA -0.815 44.487 45.100 0.338 0.000 1.029 48 G HN 0.752 nan 8.290 nan 0.000 0.487 49 N N 0.001 118.879 118.700 0.296 0.000 2.483 49 N HA 0.204 4.140 4.740 -1.340 0.000 0.264 49 N C 1.491 177.155 175.510 0.257 0.000 1.197 49 N CA 0.271 53.471 53.050 0.251 0.000 0.927 49 N CB 0.694 39.278 38.487 0.162 0.000 1.065 49 N HN 0.684 nan 8.380 nan 0.000 0.461 50 K N 2.860 123.361 120.400 0.168 0.000 2.148 50 K HA -0.161 3.355 4.320 -1.340 0.000 0.204 50 K C 2.336 178.954 176.600 0.030 0.000 1.050 50 K CA 1.285 57.529 56.287 -0.071 0.000 0.942 50 K CB 0.058 32.455 32.500 -0.172 0.000 0.724 50 K HN 0.612 nan 8.250 nan 0.000 0.446 51 R N 0.414 120.960 120.500 0.077 0.000 2.148 51 R HA -0.018 3.518 4.340 -1.340 0.000 0.227 51 R C 2.068 178.426 176.300 0.096 0.000 1.103 51 R CA 1.845 57.986 56.100 0.068 0.000 0.983 51 R CB -1.188 29.148 30.300 0.059 0.000 0.874 51 R HN 0.266 nan 8.270 nan 0.000 0.451 52 S N 0.609 116.404 115.700 0.158 0.000 2.428 52 S HA 0.039 3.705 4.470 -1.340 0.000 0.230 52 S C 2.007 176.806 174.600 0.330 0.000 1.014 52 S CA 1.212 59.554 58.200 0.236 0.000 0.957 52 S CB -0.164 63.200 63.200 0.272 0.000 0.784 52 S HN 0.550 nan 8.310 nan 0.000 0.499 53 I N 1.376 122.095 120.570 0.247 0.000 2.286 53 I HA -0.116 3.251 4.170 -1.340 0.000 0.245 53 I C 2.293 178.439 176.117 0.050 0.000 1.104 53 I CA 1.005 62.373 61.300 0.114 0.000 1.397 53 I CB -0.295 37.752 38.000 0.079 0.000 1.072 53 I HN 0.179 nan 8.210 nan 0.000 0.417 54 K N 1.271 121.695 120.400 0.039 0.000 2.147 54 K HA -0.110 3.406 4.320 -1.340 0.000 0.205 54 K C 2.182 178.744 176.600 -0.062 0.000 1.049 54 K CA 1.396 57.656 56.287 -0.045 0.000 0.936 54 K CB -0.227 32.231 32.500 -0.069 0.000 0.722 54 K HN 0.294 nan 8.250 nan 0.000 0.446 55 A N 1.382 124.203 122.820 0.001 0.000 2.125 55 A HA -0.115 3.401 4.320 -1.340 0.000 0.219 55 A C 1.945 179.526 177.584 -0.006 0.000 1.156 55 A CA 1.020 53.057 52.037 0.001 0.000 0.671 55 A CB -0.632 18.398 19.000 0.051 0.000 0.794 55 A HN 0.202 nan 8.150 nan 0.000 0.459 56 I N -0.850 119.724 120.570 0.007 0.000 2.394 56 I HA -0.289 3.077 4.170 -1.340 0.000 0.251 56 I C 2.120 178.175 176.117 -0.104 0.000 1.136 56 I CA 0.750 62.056 61.300 0.010 0.000 1.425 56 I CB -0.521 37.485 38.000 0.010 0.000 1.079 56 I HN 0.343 nan 8.210 nan 0.000 0.425 57 c N 0.637 119.088 118.600 -0.249 0.000 2.419 57 c HA -0.093 3.673 4.570 -1.340 0.000 0.283 57 c C 2.522 176.220 174.090 -0.653 0.000 1.373 57 c CA 1.290 57.266 56.329 -0.588 0.000 1.781 57 c CB -1.318 40.915 42.510 -0.463 0.000 1.886 57 c HN 0.616 nan 8.230 nan 0.000 0.520 58 S N -0.976 114.553 115.700 -0.285 0.000 2.573 58 S HA 0.283 3.949 4.470 -1.340 0.000 0.244 58 S C 0.063 174.642 174.600 -0.034 0.000 0.984 58 S CA -0.323 57.780 58.200 -0.161 0.000 1.001 58 S CB -0.091 63.048 63.200 -0.102 0.000 0.788 58 S HN 0.713 nan 8.310 nan 0.000 0.456 59 Q N 1.120 120.937 119.800 0.029 0.000 3.018 59 Q HA 0.417 3.954 4.340 -1.340 0.000 0.209 59 Q C -0.574 175.567 176.000 0.236 0.000 1.036 59 Q CA -1.092 54.783 55.803 0.121 0.000 0.886 59 Q CB 0.649 29.452 28.738 0.108 0.000 2.058 59 Q HN 0.315 nan 8.270 nan 0.000 0.452 60 K N 1.986 122.482 120.400 0.161 0.000 2.419 60 K HA -0.049 3.467 4.320 -1.340 0.000 0.282 60 K C -0.389 176.239 176.600 0.048 0.000 1.056 60 K CA 0.184 56.532 56.287 0.101 0.000 1.035 60 K CB 0.010 32.535 32.500 0.043 0.000 0.921 60 K HN 0.439 nan 8.250 nan 0.000 0.472 61 N N 3.366 122.018 118.700 -0.081 0.000 2.513 61 N HA 0.122 4.058 4.740 -1.340 0.000 0.268 61 N C -1.128 174.186 175.510 -0.328 0.000 1.180 61 N CA -0.410 52.329 53.050 -0.519 0.000 0.948 61 N CB 0.708 38.953 38.487 -0.404 0.000 1.083 61 N HN 0.188 nan 8.380 nan 0.000 0.455 62 V N 1.129 120.815 119.914 -0.381 0.000 3.159 62 V HA 0.540 3.856 4.120 -1.340 0.000 0.308 62 V C -0.438 175.536 176.094 -0.199 0.000 1.190 62 V CA -1.068 61.106 62.300 -0.210 0.000 1.037 62 V CB 1.622 33.362 31.823 -0.137 0.000 1.060 62 V HN 0.842 nan 8.190 nan 0.000 0.437 63 A N 0.666 123.408 122.820 -0.130 0.000 2.388 63 A HA 0.502 4.018 4.320 -1.340 0.000 0.257 63 A C 0.136 177.667 177.584 -0.088 0.000 1.095 63 A CA -0.105 51.870 52.037 -0.104 0.000 0.791 63 A CB 0.017 18.971 19.000 -0.077 0.000 1.029 63 A HN 0.909 nan 8.150 nan 0.000 0.489 64 c N 1.464 120.019 118.600 -0.076 0.000 2.595 64 c HA 0.554 4.320 4.570 -1.340 0.000 0.384 64 c C 2.329 176.389 174.090 -0.051 0.000 1.289 64 c CA 0.130 56.424 56.329 -0.058 0.000 2.372 64 c CB 0.606 43.086 42.510 -0.051 0.000 2.593 64 c HN 1.052 nan 8.230 nan 0.000 0.639 65 K N 1.774 122.148 120.400 -0.044 0.000 2.209 65 K HA -0.174 3.342 4.320 -1.340 0.000 0.204 65 K C 1.280 177.859 176.600 -0.036 0.000 1.048 65 K CA 2.161 58.425 56.287 -0.039 0.000 0.940 65 K CB -0.864 31.616 32.500 -0.033 0.000 0.729 65 K HN 0.922 nan 8.250 nan 0.000 0.451 66 N N -1.547 117.130 118.700 -0.040 0.000 2.412 66 N HA 0.185 4.121 4.740 -1.340 0.000 0.184 66 N C 1.329 176.816 175.510 -0.039 0.000 1.101 66 N CA 1.259 54.285 53.050 -0.039 0.000 0.881 66 N CB 0.605 39.062 38.487 -0.049 0.000 0.969 66 N HN 0.614 nan 8.380 nan 0.000 0.459 67 G N -1.095 107.680 108.800 -0.041 0.000 2.391 67 G HA2 -0.237 2.919 3.960 -1.340 0.000 0.204 67 G HA3 -0.237 2.919 3.960 -1.340 0.000 0.204 67 G C -0.171 174.704 174.900 -0.042 0.000 1.012 67 G CA -0.225 44.852 45.100 -0.038 0.000 0.651 67 G HN 0.319 nan 8.290 nan 0.000 0.494 68 Q N 0.972 120.746 119.800 -0.044 0.000 2.469 68 Q HA 0.298 3.834 4.340 -1.340 0.000 0.279 68 Q C 1.678 177.647 176.000 -0.052 0.000 1.097 68 Q CA 1.390 57.168 55.803 -0.042 0.000 0.951 68 Q CB 0.675 29.388 28.738 -0.041 0.000 1.297 68 Q HN 0.765 nan 8.270 nan 0.000 0.465 69 T N -2.636 111.887 114.554 -0.051 0.000 3.054 69 T HA 0.017 3.563 4.350 -1.340 0.000 0.255 69 T C 0.553 175.189 174.700 -0.107 0.000 1.035 69 T CA -0.076 61.979 62.100 -0.076 0.000 0.941 69 T CB 0.035 68.867 68.868 -0.060 0.000 1.026 69 T HN 0.531 nan 8.240 nan 0.000 0.533 70 N N 1.037 119.701 118.700 -0.060 0.000 2.575 70 N HA 0.182 4.118 4.740 -1.340 0.000 0.275 70 N C -0.573 174.927 175.510 -0.018 0.000 1.202 70 N CA -0.454 52.586 53.050 -0.017 0.000 0.945 70 N CB -0.886 37.652 38.487 0.085 0.000 1.247 70 N HN 0.277 nan 8.380 nan 0.000 0.510 71 c N 0.450 118.926 118.600 -0.207 0.000 2.397 71 c HA 0.600 4.366 4.570 -1.340 0.000 0.343 71 c C -0.637 173.192 174.090 -0.435 0.000 1.188 71 c CA -0.426 55.819 56.329 -0.140 0.000 1.992 71 c CB -0.006 42.450 42.510 -0.090 0.000 2.358 71 c HN 0.485 nan 8.230 nan 0.000 0.518 72 Y N 1.405 121.683 120.300 -0.035 0.000 2.457 72 Y HA 0.597 4.343 4.550 -1.340 0.000 0.343 72 Y C -0.083 175.803 175.900 -0.024 0.000 0.994 72 Y CA -0.569 57.513 58.100 -0.029 0.000 1.031 72 Y CB 1.242 39.681 38.460 -0.034 0.000 1.246 72 Y HN 0.583 nan 8.280 nan 0.000 0.449 73 I N 3.090 123.719 120.570 0.100 0.000 2.392 73 I HA 0.432 3.798 4.170 -1.340 0.000 0.295 73 I C 0.010 176.186 176.117 0.098 0.000 0.985 73 I CA -0.495 60.844 61.300 0.066 0.000 1.221 73 I CB 1.048 39.059 38.000 0.020 0.000 1.366 73 I HN 0.797 nan 8.210 nan 0.000 0.467 74 S N 5.458 121.223 115.700 0.108 0.000 2.573 74 S HA 0.070 3.736 4.470 -1.340 0.000 0.277 74 S C 0.738 175.416 174.600 0.131 0.000 1.346 74 S CA -0.423 57.882 58.200 0.175 0.000 1.034 74 S CB 1.578 64.978 63.200 0.334 0.000 0.879 74 S HN 0.778 nan 8.310 nan 0.000 0.528 75 K N 1.690 122.166 120.400 0.126 0.000 2.067 75 K HA 0.058 3.574 4.320 -1.340 0.000 0.203 75 K C 0.999 177.624 176.600 0.042 0.000 1.048 75 K CA 1.216 57.544 56.287 0.069 0.000 0.954 75 K CB -0.399 32.134 32.500 0.056 0.000 0.737 75 K HN 0.847 nan 8.250 nan 0.000 0.444 76 S N -1.188 114.531 115.700 0.031 0.000 2.747 76 S HA 0.562 4.228 4.470 -1.340 0.000 0.300 76 S C -0.155 174.378 174.600 -0.111 0.000 1.121 76 S CA -0.967 57.194 58.200 -0.066 0.000 0.995 76 S CB 1.655 64.777 63.200 -0.129 0.000 1.113 76 S HN 0.056 nan 8.310 nan 0.000 0.547 77 S N 0.180 115.688 115.700 -0.320 0.000 2.632 77 S HA 0.676 4.342 4.470 -1.340 0.000 0.271 77 S C -1.133 173.120 174.600 -0.578 0.000 1.260 77 S CA -0.335 57.534 58.200 -0.552 0.000 1.010 77 S CB -0.110 62.283 63.200 -1.344 0.000 0.965 77 S HN 0.512 nan 8.310 nan 0.000 0.534 78 F N 0.687 120.430 119.950 -0.345 0.000 2.577 78 F HA 0.370 4.093 4.527 -1.341 0.000 0.318 78 F C 0.282 176.185 175.800 0.171 0.000 1.065 78 F CA -0.943 57.059 58.000 0.003 0.000 0.929 78 F CB 1.261 40.294 39.000 0.055 0.000 1.237 78 F HN 0.270 nan 8.300 nan 0.000 0.468 79 Q N 2.611 122.730 119.800 0.531 0.000 2.296 79 Q HA 0.480 4.016 4.340 -1.340 0.000 0.262 79 Q C -0.438 175.758 176.000 0.327 0.000 0.981 79 Q CA -0.222 55.879 55.803 0.495 0.000 0.905 79 Q CB 1.567 30.561 28.738 0.425 0.000 1.186 79 Q HN 0.590 nan 8.270 nan 0.000 0.399 80 V N -0.164 119.898 119.914 0.246 0.000 3.102 80 V HA 0.849 4.165 4.120 -1.340 0.000 0.312 80 V C -0.415 175.762 176.094 0.139 0.000 1.135 80 V CA -0.770 61.544 62.300 0.023 0.000 1.022 80 V CB 2.476 34.275 31.823 -0.041 0.000 1.056 80 V HN 0.634 nan 8.190 nan 0.000 0.436 81 T N 1.312 115.930 114.554 0.107 0.000 2.937 81 T HA 0.579 4.125 4.350 -1.340 0.000 0.297 81 T C -0.455 174.345 174.700 0.167 0.000 0.991 81 T CA -0.303 61.947 62.100 0.249 0.000 0.990 81 T CB 1.538 70.690 68.868 0.473 0.000 0.991 81 T HN 0.955 nan 8.240 nan 0.000 0.440 82 T N 2.431 117.061 114.554 0.127 0.000 2.794 82 T HA 0.446 3.992 4.350 -1.340 0.000 0.280 82 T C -0.226 174.558 174.700 0.139 0.000 0.987 82 T CA -0.437 61.708 62.100 0.076 0.000 0.993 82 T CB 0.385 69.305 68.868 0.088 0.000 0.939 82 T HN 0.697 nan 8.240 nan 0.000 0.449 83 c N 4.548 123.212 118.600 0.106 0.000 2.281 83 c HA 0.593 4.359 4.570 -1.340 0.000 0.323 83 c C 0.309 174.531 174.090 0.220 0.000 1.270 83 c CA -1.182 55.221 56.329 0.123 0.000 1.559 83 c CB -0.124 42.326 42.510 -0.099 0.000 2.239 83 c HN 0.670 nan 8.230 nan 0.000 0.488 84 K N 3.298 123.890 120.400 0.320 0.000 2.274 84 K HA 0.431 3.948 4.320 -1.340 0.000 0.262 84 K C -0.680 176.118 176.600 0.329 0.000 0.961 84 K CA -0.541 55.921 56.287 0.293 0.000 0.833 84 K CB 1.281 33.889 32.500 0.180 0.000 1.102 84 K HN 0.726 nan 8.250 nan 0.000 0.436 85 L N 4.963 126.324 121.223 0.230 0.000 2.490 85 L HA 0.039 3.575 4.340 -1.340 0.000 0.274 85 L C 0.134 176.979 176.870 -0.041 0.000 1.201 85 L CA 0.426 55.189 54.840 -0.127 0.000 0.869 85 L CB 0.166 42.159 42.059 -0.109 0.000 1.123 85 L HN 0.579 nan 8.230 nan 0.000 0.484 86 H N 5.383 124.349 119.070 -0.174 0.000 2.527 86 H HA 0.532 5.088 4.556 0.001 0.000 0.321 86 H C 0.412 175.698 175.328 -0.070 0.000 1.087 86 H CA 0.412 56.412 56.048 -0.079 0.000 1.337 86 H CB 0.849 30.573 29.762 -0.065 0.000 1.440 86 H HN 0.902 nan 8.280 nan 0.000 0.490 87 G N 3.530 112.038 108.800 -0.487 0.000 2.520 87 G HA2 -0.194 2.962 3.960 -1.340 0.000 0.248 87 G HA3 -0.194 2.962 3.960 -1.340 0.000 0.248 87 G C 0.534 175.369 174.900 -0.108 0.000 1.161 87 G CA 0.168 45.118 45.100 -0.250 0.000 0.946 87 G HN 1.217 nan 8.290 nan 0.000 0.565 88 G N -1.056 107.725 108.800 -0.032 0.000 2.686 88 G HA2 0.524 3.680 3.960 -1.340 0.000 0.158 88 G HA3 0.524 3.680 3.960 -1.340 0.000 0.158 88 G C 0.679 175.598 174.900 0.031 0.000 1.438 88 G CA 1.381 46.477 45.100 -0.007 0.000 0.781 88 G HN 1.992 nan 8.290 nan 0.000 1.041 89 S N 1.645 117.384 115.700 0.066 0.000 2.563 89 S HA 0.258 3.924 4.470 -1.340 0.000 0.294 89 S C -0.995 173.673 174.600 0.113 0.000 1.279 89 S CA -0.226 58.060 58.200 0.144 0.000 1.069 89 S CB 1.423 64.734 63.200 0.185 0.000 0.828 89 S HN 0.055 nan 8.310 nan 0.000 0.497 90 P HA 0.173 nan 4.420 nan 0.000 0.240 90 P C -0.733 176.520 177.300 -0.078 0.000 1.190 90 P CA 0.116 63.179 63.100 -0.061 0.000 0.781 90 P CB 0.132 31.717 31.700 -0.191 0.000 0.931 91 W N 1.432 122.734 121.300 0.002 0.000 2.272 91 W HA 0.310 4.160 4.660 -1.349 0.000 0.318 91 W C -2.118 174.401 176.519 -0.000 0.000 1.255 91 W CA -2.037 55.310 57.345 0.004 0.000 1.200 91 W CB -0.750 28.711 29.460 0.002 0.000 1.170 91 W HN -0.099 nan 8.180 nan 0.000 0.549 92 P HA 0.105 nan 4.420 nan 0.000 0.274 92 P C -1.985 175.389 177.300 0.124 0.000 1.246 92 P CA -0.890 62.288 63.100 0.129 0.000 0.795 92 P CB -0.161 31.602 31.700 0.104 0.000 1.006 93 P HA 0.064 nan 4.420 nan 0.000 0.268 93 P C -0.996 176.319 177.300 0.026 0.000 1.205 93 P CA 0.122 63.251 63.100 0.048 0.000 0.771 93 P CB 0.262 31.978 31.700 0.027 0.000 0.858 94 c N 3.271 121.881 118.600 0.018 0.000 2.246 94 c HA 0.319 4.085 4.570 -1.340 0.000 0.329 94 c C 0.649 174.619 174.090 -0.199 0.000 1.221 94 c CA -0.401 55.870 56.329 -0.096 0.000 1.697 94 c CB -0.491 42.016 42.510 -0.007 0.000 2.312 94 c HN 0.559 nan 8.230 nan 0.000 0.509 95 Q N 1.382 121.018 119.800 -0.274 0.000 2.256 95 Q HA 0.465 4.001 4.340 -1.340 0.000 0.254 95 Q C -1.349 174.417 176.000 -0.389 0.000 0.916 95 Q CA -0.064 55.613 55.803 -0.210 0.000 0.932 95 Q CB 1.290 29.938 28.738 -0.150 0.000 1.207 95 Q HN 0.698 nan 8.270 nan 0.000 0.426 96 Y N 0.696 121.031 120.300 0.059 0.000 2.446 96 Y HA 0.395 4.155 4.550 -1.316 0.000 0.345 96 Y C -0.242 175.709 175.900 0.085 0.000 0.984 96 Y CA -0.891 57.257 58.100 0.080 0.000 1.058 96 Y CB 1.709 40.206 38.460 0.062 0.000 1.220 96 Y HN 0.467 nan 8.280 nan 0.000 0.455 97 R N 2.144 122.803 120.500 0.266 0.000 2.338 97 R HA 0.847 4.383 4.340 -1.340 0.000 0.317 97 R C -1.163 175.260 176.300 0.205 0.000 0.968 97 R CA -0.541 55.676 56.100 0.196 0.000 0.849 97 R CB 0.780 31.182 30.300 0.170 0.000 1.128 97 R HN 0.804 nan 8.270 nan 0.000 0.448 98 A N 2.967 125.894 122.820 0.178 0.000 2.303 98 A HA 0.550 4.066 4.320 -1.340 0.000 0.317 98 A C -0.782 176.892 177.584 0.150 0.000 1.149 98 A CA -0.460 51.684 52.037 0.177 0.000 0.822 98 A CB 1.553 20.668 19.000 0.191 0.000 1.131 98 A HN 0.722 nan 8.150 nan 0.000 0.493 99 T N 1.542 116.189 114.554 0.156 0.000 2.949 99 T HA 0.596 4.142 4.350 -1.340 0.000 0.300 99 T C -0.207 174.585 174.700 0.153 0.000 0.988 99 T CA 0.061 62.246 62.100 0.142 0.000 0.993 99 T CB 1.270 70.224 68.868 0.144 0.000 0.984 99 T HN 1.111 nan 8.240 nan 0.000 0.442 100 A N 2.514 125.416 122.820 0.137 0.000 2.303 100 A HA 0.997 4.513 4.320 -1.340 0.000 0.317 100 A C 0.473 178.156 177.584 0.164 0.000 1.149 100 A CA -0.418 51.708 52.037 0.148 0.000 0.822 100 A CB 0.944 20.007 19.000 0.106 0.000 1.131 100 A HN 1.067 nan 8.150 nan 0.000 0.493 101 G N -0.901 108.023 108.800 0.206 0.000 2.649 101 G HA2 0.538 3.694 3.960 -1.340 0.000 0.290 101 G HA3 0.538 3.694 3.960 -1.340 0.000 0.290 101 G C -1.953 173.153 174.900 0.343 0.000 1.426 101 G CA -0.407 44.839 45.100 0.243 0.000 0.794 101 G HN 0.881 nan 8.290 nan 0.000 0.483 102 F N 1.799 121.832 119.950 0.139 0.000 2.610 102 F HA 0.726 4.448 4.527 -1.342 0.000 0.355 102 F C 0.252 176.143 175.800 0.151 0.000 1.140 102 F CA -0.960 57.123 58.000 0.139 0.000 1.037 102 F CB 0.801 39.857 39.000 0.094 0.000 1.287 102 F HN 0.756 nan 8.300 nan 0.000 0.457 103 R N 2.637 123.102 120.500 -0.060 0.000 2.766 103 R HA 0.549 4.085 4.340 -1.340 0.000 0.270 103 R C -1.571 174.735 176.300 0.011 0.000 1.035 103 R CA -1.216 54.851 56.100 -0.055 0.000 0.911 103 R CB 1.019 31.364 30.300 0.075 0.000 1.243 103 R HN 0.406 nan 8.270 nan 0.000 0.460 104 N N -0.068 118.640 118.700 0.012 0.000 2.530 104 N HA 0.349 4.286 4.740 -1.340 0.000 0.273 104 N C -0.522 175.047 175.510 0.097 0.000 1.173 104 N CA -0.481 52.618 53.050 0.082 0.000 0.967 104 N CB 1.596 40.102 38.487 0.032 0.000 1.109 104 N HN 0.477 nan 8.380 nan 0.000 0.453 105 V N -1.109 118.868 119.914 0.105 0.000 2.628 105 V HA 0.687 4.003 4.120 -1.340 0.000 0.306 105 V C -0.388 175.727 176.094 0.035 0.000 1.045 105 V CA -0.907 61.446 62.300 0.087 0.000 0.905 105 V CB 1.666 33.479 31.823 -0.017 0.000 0.997 105 V HN 0.285 nan 8.190 nan 0.000 0.436 106 V N 5.002 124.942 119.914 0.044 0.000 2.357 106 V HA 0.654 3.970 4.120 -1.340 0.000 0.284 106 V C 0.083 176.200 176.094 0.038 0.000 1.018 106 V CA -0.186 62.130 62.300 0.026 0.000 0.841 106 V CB 1.428 33.246 31.823 -0.008 0.000 0.991 106 V HN 1.069 nan 8.190 nan 0.000 0.437 107 V N 2.429 122.363 119.914 0.033 0.000 2.864 107 V HA 1.017 4.333 4.120 -1.340 0.000 0.314 107 V C 0.093 176.214 176.094 0.045 0.000 1.073 107 V CA -0.947 61.353 62.300 0.001 0.000 0.956 107 V CB 1.890 33.645 31.823 -0.113 0.000 1.023 107 V HN 0.942 nan 8.190 nan 0.000 0.435 108 A N 2.200 125.042 122.820 0.037 0.000 2.309 108 A HA 0.756 4.272 4.320 -1.340 0.000 0.298 108 A C -0.058 177.548 177.584 0.035 0.000 1.165 108 A CA -0.312 51.782 52.037 0.094 0.000 0.821 108 A CB 0.393 19.477 19.000 0.139 0.000 1.102 108 A HN 1.148 nan 8.150 nan 0.000 0.500 109 c N 1.008 119.663 118.600 0.092 0.000 2.529 109 c HA 0.756 4.522 4.570 -1.340 0.000 0.329 109 c C 0.062 174.152 174.090 0.000 0.000 1.194 109 c CA -0.511 55.796 56.329 -0.036 0.000 1.779 109 c CB 1.153 43.561 42.510 -0.171 0.000 2.322 109 c HN 0.903 nan 8.230 nan 0.000 0.500 110 E N 1.581 121.746 120.200 -0.058 0.000 2.281 110 E HA 0.257 3.803 4.350 -1.340 0.000 0.266 110 E C -0.718 175.839 176.600 -0.073 0.000 0.893 110 E CA -0.315 56.066 56.400 -0.032 0.000 0.798 110 E CB 0.950 30.647 29.700 -0.005 0.000 1.245 110 E HN 0.712 nan 8.360 nan 0.000 0.410 111 N N 2.157 120.819 118.700 -0.062 0.000 2.735 111 N HA -0.233 3.703 4.740 -1.340 0.000 0.248 111 N C 0.557 175.992 175.510 -0.126 0.000 1.083 111 N CA 1.417 54.420 53.050 -0.078 0.000 0.703 111 N CB -0.854 37.594 38.487 -0.064 0.000 1.005 111 N HN 1.035 nan 8.380 nan 0.000 0.550 112 G N -1.313 107.390 108.800 -0.161 0.000 2.159 112 G HA2 -0.290 2.866 3.960 -1.340 0.000 0.256 112 G HA3 -0.290 2.866 3.960 -1.340 0.000 0.256 112 G C -0.114 174.629 174.900 -0.262 0.000 0.977 112 G CA 0.514 45.486 45.100 -0.213 0.000 0.652 112 G HN 0.396 nan 8.290 nan 0.000 0.531 113 L N 1.287 122.350 121.223 -0.267 0.000 2.386 113 L HA 0.521 4.057 4.340 -1.340 0.000 0.271 113 L C -2.131 174.572 176.870 -0.278 0.000 0.993 113 L CA -2.545 52.083 54.840 -0.354 0.000 0.819 113 L CB 2.711 44.496 42.059 -0.458 0.000 1.294 113 L HN -0.126 nan 8.230 nan 0.000 0.414 114 P HA 0.054 nan 4.420 nan 0.000 0.276 114 P C 0.180 177.130 177.300 -0.584 0.000 1.230 114 P CA -0.110 62.673 63.100 -0.528 0.000 0.776 114 P CB 1.699 32.936 31.700 -0.772 0.000 0.888 115 V N -0.521 119.089 119.914 -0.506 0.000 3.497 115 V HA 0.369 3.685 4.120 -1.340 0.000 0.272 115 V C 0.312 176.112 176.094 -0.490 0.000 1.474 115 V CA 0.412 62.486 62.300 -0.376 0.000 1.025 115 V CB -0.523 31.146 31.823 -0.255 0.000 0.820 115 V HN 0.520 nan 8.190 nan 0.000 0.437 116 H N 0.615 119.634 119.070 -0.084 0.000 2.996 116 H HA 0.592 4.343 4.556 -1.341 0.000 0.368 116 H C -1.763 173.602 175.328 0.062 0.000 1.185 116 H CA -0.620 55.501 56.048 0.121 0.000 1.160 116 H CB 2.891 32.702 29.762 0.080 0.000 1.820 116 H HN 0.102 nan 8.280 nan 0.000 0.547 117 L N 2.201 123.549 121.223 0.208 0.000 2.296 117 L HA 0.248 3.784 4.340 -1.340 0.000 0.286 117 L C -0.309 176.581 176.870 0.034 0.000 1.023 117 L CA -0.341 54.508 54.840 0.014 0.000 0.812 117 L CB 1.186 42.941 42.059 -0.507 0.000 1.223 117 L HN 0.632 nan 8.230 nan 0.000 0.421 118 D N 3.595 124.034 120.400 0.065 0.000 2.541 118 D HA 0.030 3.866 4.640 -1.340 0.000 0.231 118 D C 1.342 177.701 176.300 0.099 0.000 1.163 118 D CA 0.084 54.118 54.000 0.055 0.000 1.077 118 D CB 0.638 41.450 40.800 0.020 0.000 1.110 118 D HN 0.444 nan 8.370 nan 0.000 0.499 119 Q N 0.481 120.348 119.800 0.112 0.000 2.173 119 Q HA -0.171 3.365 4.340 -1.340 0.000 0.208 119 Q C 1.740 177.840 176.000 0.167 0.000 0.989 119 Q CA 1.022 56.940 55.803 0.191 0.000 0.872 119 Q CB -0.184 28.625 28.738 0.119 0.000 0.909 119 Q HN 0.398 nan 8.270 nan 0.000 0.420 120 S N 0.910 116.650 115.700 0.066 0.000 2.444 120 S HA -0.171 3.495 4.470 -1.340 0.000 0.244 120 S C 1.866 176.445 174.600 -0.036 0.000 1.025 120 S CA 1.068 59.279 58.200 0.019 0.000 0.995 120 S CB -0.351 62.845 63.200 -0.006 0.000 0.781 120 S HN 0.393 nan 8.310 nan 0.000 0.496 121 I N -0.482 120.015 120.570 -0.121 0.000 2.761 121 I HA -0.033 3.333 4.170 -1.340 0.000 0.261 121 I C 0.817 176.635 176.117 -0.498 0.000 1.198 121 I CA 0.969 62.057 61.300 -0.353 0.000 1.482 121 I CB -0.225 37.444 38.000 -0.552 0.000 1.100 121 I HN 0.218 nan 8.210 nan 0.000 0.445 122 F N 1.022 120.971 119.950 -0.001 0.000 2.641 122 F HA 0.279 4.001 4.527 -1.342 0.000 0.302 122 F C 1.655 177.469 175.800 0.024 0.000 1.098 122 F CA -0.308 57.700 58.000 0.013 0.000 1.318 122 F CB -0.643 38.361 39.000 0.008 0.000 1.035 122 F HN -0.134 nan 8.300 nan 0.000 0.551 123 R N 0.000 120.568 120.500 0.114 0.000 2.786 123 R HA 0.000 3.536 4.340 -1.340 0.000 0.208 123 R CA 0.000 56.154 56.100 0.090 0.000 0.921 123 R CB 0.000 30.335 30.300 0.058 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535