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 2r5u_1_B DATA FIRST_RESID 23 DATA SEQUENCE QPPQDLAAEQ SVLGGMLLSK DAIADVLERL RPGDFYRPAH QNVYDAILDL DATA SEQUENCE YGRGEPADAV TVAAELDRRG LLRRIGGAPY LHTLISTVPT AANAGYYASI DATA SEQUENCE VAEKALLRRL VEAGTRVVQY GYAGAEGADV AEVVDRAQAE IYDVA 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.915 176.000 -0.141 0.000 1.003 23 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 23 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 24 P HA 0.225 nan 4.420 nan 0.000 0.267 24 P C -2.493 174.635 177.300 -0.288 0.000 1.200 24 P CA -0.842 62.124 63.100 -0.224 0.000 0.772 24 P CB -0.329 31.227 31.700 -0.239 0.000 0.855 25 P HA -0.006 nan 4.420 nan 0.000 0.260 25 P C -0.641 176.536 177.300 -0.204 0.000 1.172 25 P CA 0.576 63.581 63.100 -0.158 0.000 0.760 25 P CB 0.137 31.774 31.700 -0.104 0.000 0.773 26 Q N 1.206 120.898 119.800 -0.180 0.000 2.578 26 Q HA 0.563 4.903 4.340 -0.000 0.000 0.284 26 Q C -1.933 174.023 176.000 -0.073 0.000 0.960 26 Q CA -0.920 54.790 55.803 -0.155 0.000 0.809 26 Q CB 1.715 30.271 28.738 -0.303 0.000 1.462 26 Q HN 0.135 nan 8.270 nan 0.000 0.392 27 D N 2.197 122.585 120.400 -0.019 0.000 2.330 27 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 27 D C 0.292 176.636 176.300 0.073 0.000 1.306 27 D CA -0.354 53.655 54.000 0.015 0.000 0.956 27 D CB 1.357 42.157 40.800 0.001 0.000 1.261 27 D HN 0.604 nan 8.370 nan 0.000 0.544 28 L N 1.993 123.282 121.223 0.111 0.000 2.083 28 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 28 L C 2.286 179.247 176.870 0.152 0.000 1.083 28 L CA 1.551 56.510 54.840 0.198 0.000 0.752 28 L CB -0.905 41.274 42.059 0.200 0.000 0.899 28 L HN 0.439 nan 8.230 nan 0.000 0.433 29 A N -0.127 122.743 122.820 0.083 0.000 1.877 29 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 29 A C 2.498 180.059 177.584 -0.039 0.000 1.186 29 A CA 1.839 53.892 52.037 0.027 0.000 0.620 29 A CB -0.595 18.423 19.000 0.031 0.000 0.822 29 A HN 0.421 nan 8.150 nan 0.000 0.443 30 A N -0.338 122.488 122.820 0.010 0.000 1.930 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 30 A C 1.893 179.468 177.584 -0.015 0.000 1.175 30 A CA 1.565 53.608 52.037 0.011 0.000 0.627 30 A CB -0.508 18.561 19.000 0.115 0.000 0.815 30 A HN 0.652 nan 8.150 nan 0.000 0.443 31 E N -0.321 119.904 120.200 0.042 0.000 2.085 31 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 31 E C 2.282 178.861 176.600 -0.036 0.000 0.994 31 E CA 1.518 57.998 56.400 0.133 0.000 0.801 31 E CB -0.219 29.700 29.700 0.366 0.000 0.743 31 E HN 0.750 nan 8.360 nan 0.000 0.453 32 Q N 0.297 120.008 119.800 -0.147 0.000 2.050 32 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 32 Q C 2.415 178.296 176.000 -0.198 0.000 0.980 32 Q CA 1.558 57.225 55.803 -0.227 0.000 0.840 32 Q CB -0.039 28.627 28.738 -0.122 0.000 0.898 32 Q HN 0.086 nan 8.270 nan 0.000 0.424 33 S N 0.173 115.725 115.700 -0.246 0.000 2.368 33 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 33 S C 2.122 176.628 174.600 -0.158 0.000 1.030 33 S CA 1.110 59.103 58.200 -0.344 0.000 0.999 33 S CB -0.261 62.385 63.200 -0.925 0.000 0.844 33 S HN 0.146 nan 8.310 nan 0.000 0.459 34 V N 2.164 122.051 119.914 -0.045 0.000 2.287 34 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 34 V C 2.180 178.320 176.094 0.076 0.000 1.053 34 V CA 1.665 64.021 62.300 0.093 0.000 1.027 34 V CB -0.685 31.249 31.823 0.185 0.000 0.646 34 V HN 0.429 nan 8.190 nan 0.000 0.447 35 L N 0.041 121.277 121.223 0.022 0.000 2.093 35 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 35 L C 2.654 179.472 176.870 -0.086 0.000 1.085 35 L CA 1.610 56.422 54.840 -0.046 0.000 0.755 35 L CB -1.171 40.788 42.059 -0.167 0.000 0.904 35 L HN 0.472 nan 8.230 nan 0.000 0.435 36 G N -0.124 108.610 108.800 -0.110 0.000 2.446 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 36 G C 1.588 176.454 174.900 -0.056 0.000 1.168 36 G CA 0.780 45.818 45.100 -0.103 0.000 0.771 36 G HN 0.476 nan 8.290 nan 0.000 0.551 37 G N 0.814 109.599 108.800 -0.025 0.000 2.421 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 37 G C 1.919 176.820 174.900 0.001 0.000 1.171 37 G CA 1.078 46.184 45.100 0.010 0.000 0.775 37 G HN 0.417 nan 8.290 nan 0.000 0.543 38 M N -0.031 119.567 119.600 -0.003 0.000 2.149 38 M HA 0.014 4.494 4.480 -0.000 0.000 0.261 38 M C 2.483 178.757 176.300 -0.045 0.000 1.064 38 M CA 1.111 56.394 55.300 -0.029 0.000 1.102 38 M CB -0.394 32.188 32.600 -0.030 0.000 1.369 38 M HN 0.125 nan 8.290 nan 0.000 0.408 39 L N -0.343 120.848 121.223 -0.053 0.000 2.376 39 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 39 L C 1.961 178.808 176.870 -0.038 0.000 1.133 39 L CA 0.586 55.389 54.840 -0.061 0.000 0.816 39 L CB -0.271 41.732 42.059 -0.094 0.000 0.933 39 L HN 0.367 nan 8.230 nan 0.000 0.449 40 L N -2.194 119.015 121.223 -0.024 0.000 2.513 40 L HA 0.136 4.476 4.340 -0.000 0.000 0.222 40 L C 0.746 177.617 176.870 0.003 0.000 1.096 40 L CA 0.097 54.932 54.840 -0.008 0.000 0.857 40 L CB 0.439 42.496 42.059 -0.003 0.000 1.026 40 L HN 0.097 nan 8.230 nan 0.000 0.469 41 S N -0.753 114.948 115.700 0.002 0.000 2.592 41 S HA 0.169 4.639 4.470 -0.000 0.000 0.275 41 S C 0.292 174.900 174.600 0.014 0.000 1.169 41 S CA -0.777 57.431 58.200 0.013 0.000 0.958 41 S CB 1.722 64.933 63.200 0.018 0.000 1.095 41 S HN 0.152 nan 8.310 nan 0.000 0.471 42 K N 2.666 123.090 120.400 0.039 0.000 2.097 42 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 42 K C 0.702 177.341 176.600 0.065 0.000 1.049 42 K CA 1.998 58.330 56.287 0.076 0.000 0.933 42 K CB -0.181 32.395 32.500 0.127 0.000 0.717 42 K HN 0.668 nan 8.250 nan 0.000 0.442 43 D N 0.578 121.009 120.400 0.052 0.000 2.149 43 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 43 D C 1.725 178.038 176.300 0.020 0.000 0.990 43 D CA 1.340 55.367 54.000 0.044 0.000 0.839 43 D CB -0.156 40.667 40.800 0.039 0.000 0.948 43 D HN 0.382 nan 8.370 nan 0.000 0.460 44 A N 0.646 123.471 122.820 0.010 0.000 1.898 44 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 44 A C 2.364 179.927 177.584 -0.035 0.000 1.181 44 A CA 0.658 52.699 52.037 0.007 0.000 0.620 44 A CB -0.613 18.399 19.000 0.019 0.000 0.819 44 A HN 0.176 nan 8.150 nan 0.000 0.442 45 I N -0.001 120.504 120.570 -0.108 0.000 2.163 45 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 45 I C 2.990 178.932 176.117 -0.291 0.000 1.085 45 I CA 1.244 62.381 61.300 -0.272 0.000 1.347 45 I CB -0.456 37.219 38.000 -0.542 0.000 1.044 45 I HN 0.356 nan 8.210 nan 0.000 0.408 46 A N 0.406 123.104 122.820 -0.203 0.000 1.908 46 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 46 A C 1.937 179.513 177.584 -0.014 0.000 1.181 46 A CA 2.453 54.453 52.037 -0.061 0.000 0.627 46 A CB -0.868 18.179 19.000 0.078 0.000 0.818 46 A HN 0.395 nan 8.150 nan 0.000 0.445 47 D N -0.808 119.592 120.400 -0.001 0.000 2.104 47 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 47 D C 1.905 178.221 176.300 0.027 0.000 0.994 47 D CA 1.490 55.503 54.000 0.021 0.000 0.830 47 D CB -0.062 40.756 40.800 0.031 0.000 0.959 47 D HN 0.175 nan 8.370 nan 0.000 0.452 48 V N 0.388 120.320 119.914 0.031 0.000 2.343 48 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 48 V C 2.414 178.564 176.094 0.093 0.000 1.051 48 V CA 1.113 63.459 62.300 0.076 0.000 1.036 48 V CB -0.390 31.514 31.823 0.135 0.000 0.654 48 V HN 0.308 nan 8.190 nan 0.000 0.451 49 L N -0.090 121.169 121.223 0.060 0.000 2.127 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 49 L C 2.711 179.622 176.870 0.069 0.000 1.089 49 L CA 1.352 56.240 54.840 0.079 0.000 0.757 49 L CB -0.575 41.493 42.059 0.015 0.000 0.899 49 L HN 0.440 nan 8.230 nan 0.000 0.434 50 E N 0.035 120.262 120.200 0.046 0.000 2.209 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 50 E C 2.080 178.694 176.600 0.023 0.000 0.993 50 E CA 1.242 57.663 56.400 0.035 0.000 0.819 50 E CB -0.032 29.683 29.700 0.026 0.000 0.745 50 E HN 0.566 nan 8.360 nan 0.000 0.477 51 R N -0.601 119.910 120.500 0.019 0.000 2.257 51 R HA 0.269 4.609 4.340 -0.000 0.000 0.195 51 R C 0.853 177.136 176.300 -0.027 0.000 0.921 51 R CA 0.000 56.093 56.100 -0.012 0.000 1.069 51 R CB 0.598 30.880 30.300 -0.029 0.000 1.115 51 R HN -0.027 nan 8.270 nan 0.000 0.571 52 L N 1.654 122.874 121.223 -0.005 0.000 2.344 52 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 52 L C -0.036 176.849 176.870 0.024 0.000 1.035 52 L CA -0.946 53.864 54.840 -0.051 0.000 0.807 52 L CB 1.172 43.144 42.059 -0.145 0.000 1.237 52 L HN -0.000 nan 8.230 nan 0.000 0.442 53 R N 1.454 121.945 120.500 -0.014 0.000 2.854 53 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 53 R C -2.620 173.716 176.300 0.061 0.000 0.996 53 R CA -2.248 53.881 56.100 0.048 0.000 0.961 53 R CB 0.913 31.226 30.300 0.022 0.000 1.182 53 R HN 0.296 nan 8.270 nan 0.000 0.479 54 P HA -0.055 nan 4.420 nan 0.000 0.263 54 P C 0.697 178.049 177.300 0.086 0.000 1.175 54 P CA 1.012 64.199 63.100 0.144 0.000 0.761 54 P CB 0.287 32.067 31.700 0.134 0.000 0.794 55 G N 2.899 111.759 108.800 0.101 0.000 2.195 55 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 55 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 55 G C 0.781 175.712 174.900 0.051 0.000 0.984 55 G CA 0.247 45.394 45.100 0.077 0.000 0.633 55 G HN 0.442 nan 8.290 nan 0.000 0.525 56 D N -0.151 120.243 120.400 -0.011 0.000 2.264 56 D HA 0.110 4.750 4.640 -0.000 0.000 0.208 56 D C 0.861 177.035 176.300 -0.209 0.000 0.966 56 D CA 0.394 54.304 54.000 -0.150 0.000 0.864 56 D CB -0.101 40.522 40.800 -0.296 0.000 0.933 56 D HN 0.423 nan 8.370 nan 0.000 0.499 57 F N 0.118 120.031 119.950 -0.061 0.000 2.427 57 F HA 0.100 4.627 4.527 -0.000 0.000 0.352 57 F C 1.461 177.302 175.800 0.068 0.000 1.100 57 F CA -0.659 57.351 58.000 0.016 0.000 1.191 57 F CB 0.612 39.627 39.000 0.025 0.000 1.128 57 F HN -0.130 nan 8.300 nan 0.000 0.533 58 Y N 3.097 123.473 120.300 0.126 0.000 2.163 58 Y HA -0.022 4.528 4.550 -0.000 0.000 0.288 58 Y C 1.515 177.451 175.900 0.060 0.000 1.136 58 Y CA 1.012 59.153 58.100 0.067 0.000 1.147 58 Y CB 0.106 38.586 38.460 0.033 0.000 0.987 58 Y HN 0.374 nan 8.280 nan 0.000 0.509 59 R N 1.284 121.767 120.500 -0.029 0.000 2.316 59 R HA 0.062 4.402 4.340 -0.000 0.000 0.314 59 R C -1.986 174.205 176.300 -0.182 0.000 1.069 59 R CA -1.484 54.458 56.100 -0.263 0.000 0.959 59 R CB 0.728 30.759 30.300 -0.449 0.000 0.987 59 R HN 0.130 nan 8.270 nan 0.000 0.446 60 P HA -0.208 nan 4.420 nan 0.000 0.216 60 P C 0.745 177.990 177.300 -0.091 0.000 1.153 60 P CA 1.607 64.633 63.100 -0.124 0.000 0.858 60 P CB 0.168 31.786 31.700 -0.138 0.000 0.789 61 A N -0.800 121.938 122.820 -0.136 0.000 1.908 61 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 61 A C 2.026 179.653 177.584 0.071 0.000 1.181 61 A CA 1.822 53.816 52.037 -0.071 0.000 0.627 61 A CB -1.875 17.029 19.000 -0.160 0.000 0.818 61 A HN 0.335 nan 8.150 nan 0.000 0.445 62 H N -2.093 116.956 119.070 -0.036 0.000 2.357 62 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 62 H C 2.390 177.445 175.328 -0.454 0.000 1.082 62 H CA 1.254 57.197 56.048 -0.176 0.000 1.342 62 H CB 0.086 29.822 29.762 -0.042 0.000 1.389 62 H HN 0.545 nan 8.280 nan 0.000 0.511 63 Q N 1.085 120.814 119.800 -0.119 0.000 2.096 63 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 63 Q C 1.825 177.806 176.000 -0.032 0.000 0.982 63 Q CA 1.435 57.186 55.803 -0.087 0.000 0.850 63 Q CB -0.047 28.729 28.738 0.063 0.000 0.901 63 Q HN 0.354 nan 8.270 nan 0.000 0.422 64 N N -0.796 117.892 118.700 -0.020 0.000 2.084 64 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 64 N C 1.702 177.205 175.510 -0.011 0.000 1.030 64 N CA 1.572 54.620 53.050 -0.003 0.000 0.849 64 N CB -0.467 38.018 38.487 -0.003 0.000 1.012 64 N HN 0.137 nan 8.380 nan 0.000 0.423 65 V N 0.722 120.622 119.914 -0.022 0.000 2.295 65 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 65 V C 2.061 178.109 176.094 -0.076 0.000 1.049 65 V CA 1.479 63.756 62.300 -0.039 0.000 1.024 65 V CB -0.780 31.026 31.823 -0.028 0.000 0.648 65 V HN 0.260 nan 8.190 nan 0.000 0.447 66 Y N 1.616 121.744 120.300 -0.286 0.000 2.128 66 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 66 Y C 2.380 178.220 175.900 -0.100 0.000 1.154 66 Y CA 2.219 60.167 58.100 -0.252 0.000 1.149 66 Y CB -0.358 37.829 38.460 -0.454 0.000 0.976 66 Y HN 0.345 nan 8.280 nan 0.000 0.505 67 D N 0.018 120.433 120.400 0.024 0.000 2.144 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 67 D C 2.288 178.548 176.300 -0.066 0.000 0.984 67 D CA 1.439 55.437 54.000 -0.003 0.000 0.834 67 D CB -0.685 40.151 40.800 0.059 0.000 0.955 67 D HN 0.493 nan 8.370 nan 0.000 0.465 68 A N 0.738 123.523 122.820 -0.058 0.000 1.902 68 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 68 A C 2.370 179.907 177.584 -0.078 0.000 1.181 68 A CA 0.936 52.941 52.037 -0.053 0.000 0.623 68 A CB -0.726 18.251 19.000 -0.038 0.000 0.818 68 A HN 0.194 nan 8.150 nan 0.000 0.443 69 I N -0.167 120.324 120.570 -0.130 0.000 2.179 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 69 I C 2.368 178.400 176.117 -0.141 0.000 1.088 69 I CA 1.133 62.346 61.300 -0.146 0.000 1.357 69 I CB -0.394 37.483 38.000 -0.207 0.000 1.051 69 I HN 0.282 nan 8.210 nan 0.000 0.409 70 L N 0.194 121.267 121.223 -0.250 0.000 2.083 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 70 L C 2.077 178.942 176.870 -0.008 0.000 1.083 70 L CA 1.710 56.455 54.840 -0.159 0.000 0.752 70 L CB -0.830 41.076 42.059 -0.255 0.000 0.899 70 L HN 0.288 nan 8.230 nan 0.000 0.433 71 D N 0.144 120.526 120.400 -0.029 0.000 2.104 71 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 71 D C 2.388 178.696 176.300 0.013 0.000 0.994 71 D CA 1.207 55.206 54.000 -0.001 0.000 0.830 71 D CB 0.006 40.800 40.800 -0.009 0.000 0.959 71 D HN 0.157 nan 8.370 nan 0.000 0.452 72 L N -0.649 120.582 121.223 0.013 0.000 2.017 72 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 72 L C 2.234 179.136 176.870 0.054 0.000 1.073 72 L CA 1.074 55.928 54.840 0.023 0.000 0.745 72 L CB -0.544 41.524 42.059 0.015 0.000 0.894 72 L HN 0.216 nan 8.230 nan 0.000 0.432 73 Y N 0.868 121.132 120.300 -0.060 0.000 2.181 73 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 73 Y C 2.287 178.165 175.900 -0.037 0.000 1.146 73 Y CA 1.590 59.660 58.100 -0.050 0.000 1.164 73 Y CB -0.548 37.871 38.460 -0.067 0.000 0.982 73 Y HN 0.088 nan 8.280 nan 0.000 0.515 74 G N -0.212 108.606 108.800 0.030 0.000 2.498 74 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 74 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 74 G C 1.645 176.497 174.900 -0.080 0.000 1.119 74 G CA 0.407 45.479 45.100 -0.047 0.000 0.766 74 G HN 0.372 nan 8.290 nan 0.000 0.552 75 R N -0.459 120.004 120.500 -0.062 0.000 2.334 75 R HA 0.222 4.562 4.340 -0.000 0.000 0.216 75 R C 1.648 177.902 176.300 -0.076 0.000 0.905 75 R CA 0.412 56.478 56.100 -0.056 0.000 1.064 75 R CB 0.298 30.581 30.300 -0.028 0.000 1.046 75 R HN 0.307 nan 8.270 nan 0.000 0.508 76 G N 1.838 110.563 108.800 -0.126 0.000 2.179 76 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 76 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 76 G C -0.287 174.573 174.900 -0.066 0.000 1.010 76 G CA 0.289 45.315 45.100 -0.124 0.000 0.736 76 G HN 0.395 nan 8.290 nan 0.000 0.513 77 E N 1.002 121.178 120.200 -0.040 0.000 2.242 77 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 77 E C -2.108 174.497 176.600 0.010 0.000 1.002 77 E CA -1.981 54.411 56.400 -0.014 0.000 0.841 77 E CB 1.660 31.354 29.700 -0.009 0.000 1.109 77 E HN 0.211 nan 8.360 nan 0.000 0.394 78 P HA 0.095 nan 4.420 nan 0.000 0.274 78 P C -1.343 175.970 177.300 0.020 0.000 1.231 78 P CA -0.351 62.765 63.100 0.026 0.000 0.790 78 P CB 0.866 32.575 31.700 0.015 0.000 0.951 79 A N 2.205 125.039 122.820 0.023 0.000 2.508 79 A HA 0.521 4.841 4.320 -0.000 0.000 0.336 79 A C -0.263 177.309 177.584 -0.020 0.000 1.360 79 A CA -0.448 51.587 52.037 -0.003 0.000 0.841 79 A CB -0.293 18.702 19.000 -0.008 0.000 1.136 79 A HN 0.593 nan 8.150 nan 0.000 0.489 80 D N 0.778 121.163 120.400 -0.025 0.000 2.621 80 D HA 0.632 5.272 4.640 -0.000 0.000 0.255 80 D C 1.165 177.428 176.300 -0.063 0.000 1.122 80 D CA -0.037 53.942 54.000 -0.036 0.000 1.096 80 D CB 0.818 41.609 40.800 -0.015 0.000 1.282 80 D HN 0.187 nan 8.370 nan 0.000 0.619 81 A N -0.338 122.427 122.820 -0.093 0.000 1.948 81 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 81 A C 2.082 179.607 177.584 -0.099 0.000 1.177 81 A CA 2.036 53.973 52.037 -0.168 0.000 0.636 81 A CB -1.101 17.702 19.000 -0.329 0.000 0.815 81 A HN 0.367 nan 8.150 nan 0.000 0.449 82 V N 0.261 120.151 119.914 -0.040 0.000 2.283 82 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 82 V C 2.990 179.075 176.094 -0.015 0.000 1.039 82 V CA 2.406 64.699 62.300 -0.011 0.000 1.016 82 V CB -1.410 30.419 31.823 0.010 0.000 0.650 82 V HN 0.829 nan 8.190 nan 0.000 0.449 83 T N -2.069 112.475 114.554 -0.017 0.000 2.951 83 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 83 T C 1.777 176.465 174.700 -0.020 0.000 1.073 83 T CA 1.455 63.547 62.100 -0.014 0.000 1.134 83 T CB -0.275 68.587 68.868 -0.009 0.000 0.884 83 T HN 0.217 nan 8.240 nan 0.000 0.479 84 V N 1.948 121.842 119.914 -0.034 0.000 2.407 84 V HA 0.073 4.193 4.120 -0.000 0.000 0.245 84 V C 3.256 179.332 176.094 -0.031 0.000 1.041 84 V CA 1.321 63.598 62.300 -0.039 0.000 1.040 84 V CB -1.330 30.457 31.823 -0.060 0.000 0.671 84 V HN 0.643 nan 8.190 nan 0.000 0.455 85 A N 0.165 122.965 122.820 -0.033 0.000 1.940 85 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 85 A C 2.372 179.953 177.584 -0.006 0.000 1.176 85 A CA 2.224 54.252 52.037 -0.016 0.000 0.631 85 A CB -0.662 18.329 19.000 -0.015 0.000 0.814 85 A HN 0.568 nan 8.150 nan 0.000 0.446 86 A N -0.447 122.369 122.820 -0.007 0.000 1.929 86 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 86 A C 1.956 179.538 177.584 -0.004 0.000 1.176 86 A CA 1.903 53.939 52.037 -0.003 0.000 0.628 86 A CB -0.404 18.595 19.000 -0.002 0.000 0.816 86 A HN 0.541 nan 8.150 nan 0.000 0.444 87 E N 0.464 120.659 120.200 -0.009 0.000 2.077 87 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 87 E C 1.784 178.380 176.600 -0.007 0.000 0.989 87 E CA 1.389 57.783 56.400 -0.009 0.000 0.800 87 E CB -0.477 29.215 29.700 -0.014 0.000 0.746 87 E HN 0.573 nan 8.360 nan 0.000 0.452 88 L N 0.364 121.583 121.223 -0.007 0.000 2.017 88 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 88 L C 2.345 179.215 176.870 0.000 0.000 1.073 88 L CA 1.780 56.618 54.840 -0.002 0.000 0.745 88 L CB -0.533 41.528 42.059 0.004 0.000 0.894 88 L HN 0.232 nan 8.230 nan 0.000 0.432 89 D N -0.045 120.356 120.400 0.001 0.000 2.123 89 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 89 D C 2.327 178.627 176.300 0.000 0.000 0.992 89 D CA 1.228 55.230 54.000 0.002 0.000 0.833 89 D CB 0.103 40.906 40.800 0.004 0.000 0.954 89 D HN 0.070 nan 8.370 nan 0.000 0.455 90 R N -0.504 119.995 120.500 -0.001 0.000 2.127 90 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 90 R C 2.038 178.337 176.300 -0.001 0.000 1.134 90 R CA 1.027 57.126 56.100 -0.001 0.000 0.975 90 R CB -0.064 30.235 30.300 -0.001 0.000 0.865 90 R HN 0.148 nan 8.270 nan 0.000 0.447 91 R N -0.736 119.763 120.500 -0.001 0.000 2.313 91 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 91 R C 0.955 177.253 176.300 -0.002 0.000 0.958 91 R CA 0.560 56.659 56.100 -0.001 0.000 1.047 91 R CB 0.463 30.762 30.300 -0.001 0.000 0.955 91 R HN 0.376 nan 8.270 nan 0.000 0.481 92 G N 0.644 109.442 108.800 -0.003 0.000 2.153 92 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 92 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 92 G C 0.467 175.362 174.900 -0.007 0.000 0.994 92 G CA 0.247 45.344 45.100 -0.004 0.000 0.698 92 G HN 0.339 nan 8.290 nan 0.000 0.521 93 L N -0.996 120.224 121.223 -0.006 0.000 2.693 93 L HA 0.367 4.707 4.340 -0.000 0.000 0.235 93 L C 2.388 179.254 176.870 -0.006 0.000 1.127 93 L CA 0.024 54.859 54.840 -0.009 0.000 0.914 93 L CB 0.068 42.122 42.059 -0.008 0.000 1.193 93 L HN 0.229 nan 8.230 nan 0.000 0.502 94 L N 1.211 122.434 121.223 0.000 0.000 2.046 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 94 L C 3.053 179.925 176.870 0.004 0.000 1.077 94 L CA 2.368 57.213 54.840 0.010 0.000 0.747 94 L CB -0.617 41.449 42.059 0.012 0.000 0.896 94 L HN 0.239 nan 8.230 nan 0.000 0.432 95 R N -0.295 120.202 120.500 -0.005 0.000 2.115 95 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 95 R C 2.319 178.599 176.300 -0.033 0.000 1.100 95 R CA 1.439 57.531 56.100 -0.013 0.000 0.980 95 R CB -1.306 28.987 30.300 -0.011 0.000 0.875 95 R HN 0.440 nan 8.270 nan 0.000 0.445 96 R N 0.887 121.365 120.500 -0.037 0.000 2.117 96 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 96 R C 2.160 178.402 176.300 -0.097 0.000 1.143 96 R CA 2.218 58.283 56.100 -0.058 0.000 0.968 96 R CB -0.452 29.819 30.300 -0.049 0.000 0.863 96 R HN 0.725 nan 8.270 nan 0.000 0.444 97 I N -4.965 115.547 120.570 -0.098 0.000 3.941 97 I HA 0.428 4.598 4.170 -0.000 0.000 0.321 97 I C 0.815 176.778 176.117 -0.257 0.000 1.284 97 I CA 0.548 61.727 61.300 -0.201 0.000 1.226 97 I CB 0.902 38.848 38.000 -0.090 0.000 1.045 97 I HN 0.201 nan 8.210 nan 0.000 0.420 98 G N 0.965 109.706 108.800 -0.098 0.000 2.135 98 G HA2 0.146 4.106 3.960 -0.000 0.000 0.183 98 G HA3 0.146 4.106 3.960 -0.000 0.000 0.183 98 G C 0.662 175.599 174.900 0.062 0.000 1.004 98 G CA -0.206 44.872 45.100 -0.037 0.000 0.677 98 G HN 1.438 nan 8.290 nan 0.000 0.512 99 G N -1.030 107.810 108.800 0.065 0.000 2.796 99 G HA2 0.276 4.236 3.960 -0.000 0.000 0.226 99 G HA3 0.276 4.236 3.960 -0.000 0.000 0.226 99 G C 1.301 176.266 174.900 0.109 0.000 1.381 99 G CA 1.115 46.261 45.100 0.076 0.000 0.867 99 G HN 1.897 nan 8.290 nan 0.000 0.552 100 A N -0.144 122.726 122.820 0.083 0.000 1.978 100 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 100 A C 0.694 178.361 177.584 0.137 0.000 1.170 100 A CA 2.925 55.000 52.037 0.063 0.000 0.636 100 A CB -1.247 17.802 19.000 0.081 0.000 0.810 100 A HN 0.583 nan 8.150 nan 0.000 0.448 101 P HA -0.187 nan 4.420 nan 0.000 0.218 101 P C 1.420 178.836 177.300 0.193 0.000 1.148 101 P CA 1.168 64.397 63.100 0.214 0.000 0.822 101 P CB -0.185 31.602 31.700 0.145 0.000 0.784 102 Y N 0.432 120.760 120.300 0.046 0.000 2.181 102 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 102 Y C 2.018 177.916 175.900 -0.003 0.000 1.146 102 Y CA 1.230 59.346 58.100 0.027 0.000 1.164 102 Y CB -0.698 37.773 38.460 0.019 0.000 0.982 102 Y HN -0.218 nan 8.280 nan 0.000 0.515 103 L N -0.712 120.407 121.223 -0.173 0.000 2.079 103 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 103 L C 2.412 179.093 176.870 -0.315 0.000 1.081 103 L CA 1.249 55.898 54.840 -0.318 0.000 0.752 103 L CB -0.885 41.008 42.059 -0.277 0.000 0.896 103 L HN 0.385 nan 8.230 nan 0.000 0.433 104 H N -0.488 118.526 119.070 -0.092 0.000 2.389 104 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 104 H C 2.382 177.658 175.328 -0.087 0.000 1.081 104 H CA 1.821 57.827 56.048 -0.069 0.000 1.345 104 H CB -0.309 29.436 29.762 -0.029 0.000 1.393 104 H HN 0.306 nan 8.280 nan 0.000 0.520 105 T N 1.770 116.328 114.554 0.007 0.000 2.684 105 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 105 T C 2.468 177.090 174.700 -0.130 0.000 1.036 105 T CA 0.849 62.925 62.100 -0.039 0.000 1.148 105 T CB -0.391 68.480 68.868 0.005 0.000 0.863 105 T HN 0.181 nan 8.240 nan 0.000 0.436 106 L N 0.205 121.256 121.223 -0.286 0.000 2.042 106 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 106 L C 2.495 179.262 176.870 -0.171 0.000 1.076 106 L CA 1.333 56.002 54.840 -0.286 0.000 0.749 106 L CB -0.626 41.184 42.059 -0.415 0.000 0.893 106 L HN 0.275 nan 8.230 nan 0.000 0.432 107 I N -0.643 119.845 120.570 -0.135 0.000 2.226 107 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 107 I C 2.478 178.569 176.117 -0.044 0.000 1.100 107 I CA 1.232 62.487 61.300 -0.074 0.000 1.374 107 I CB -0.196 37.780 38.000 -0.040 0.000 1.057 107 I HN 0.173 nan 8.210 nan 0.000 0.413 108 S N -0.023 115.658 115.700 -0.031 0.000 2.469 108 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 108 S C 2.029 176.610 174.600 -0.031 0.000 0.998 108 S CA 1.652 59.842 58.200 -0.017 0.000 0.957 108 S CB -0.572 62.627 63.200 -0.003 0.000 0.764 108 S HN 0.661 nan 8.310 nan 0.000 0.514 109 T N 0.204 114.723 114.554 -0.058 0.000 2.995 109 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 109 T C 0.671 175.327 174.700 -0.074 0.000 1.091 109 T CA 0.643 62.701 62.100 -0.070 0.000 1.128 109 T CB -0.643 68.163 68.868 -0.104 0.000 0.891 109 T HN 0.271 nan 8.240 nan 0.000 0.492 110 V N -1.241 118.636 119.914 -0.063 0.000 2.628 110 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 110 V C -2.006 174.083 176.094 -0.008 0.000 1.045 110 V CA -2.271 60.006 62.300 -0.038 0.000 0.905 110 V CB 1.500 33.300 31.823 -0.038 0.000 0.997 110 V HN -0.096 nan 8.190 nan 0.000 0.436 111 P HA 0.193 nan 4.420 nan 0.000 0.199 111 P C 0.880 178.191 177.300 0.018 0.000 1.146 111 P CA 1.963 65.072 63.100 0.015 0.000 0.905 111 P CB -0.161 31.553 31.700 0.023 0.000 0.737 112 T N -1.573 112.999 114.554 0.029 0.000 2.833 112 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 112 T C 0.822 175.547 174.700 0.041 0.000 1.031 112 T CA -0.103 62.016 62.100 0.030 0.000 0.937 112 T CB -0.097 68.790 68.868 0.030 0.000 1.256 112 T HN 0.106 nan 8.240 nan 0.000 0.551 113 A N -0.280 122.564 122.820 0.041 0.000 2.507 113 A HA 0.608 4.928 4.320 -0.000 0.000 0.270 113 A C 2.194 179.821 177.584 0.071 0.000 1.318 113 A CA 0.941 53.011 52.037 0.054 0.000 0.924 113 A CB -0.840 18.181 19.000 0.036 0.000 1.061 113 A HN 1.071 nan 8.150 nan 0.000 0.516 114 A N 0.916 123.777 122.820 0.067 0.000 1.933 114 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 114 A C 1.576 179.206 177.584 0.077 0.000 1.175 114 A CA 1.757 53.828 52.037 0.057 0.000 0.628 114 A CB -0.502 18.520 19.000 0.036 0.000 0.814 114 A HN 0.637 nan 8.150 nan 0.000 0.444 115 N N -0.458 118.323 118.700 0.134 0.000 2.322 115 N HA 0.304 5.044 4.740 -0.000 0.000 0.194 115 N C 1.475 177.158 175.510 0.288 0.000 1.126 115 N CA 0.367 53.521 53.050 0.173 0.000 0.845 115 N CB 0.067 38.692 38.487 0.230 0.000 0.976 115 N HN 0.472 nan 8.380 nan 0.000 0.475 116 A N 0.760 123.721 122.820 0.234 0.000 1.917 116 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 116 A C 2.323 180.010 177.584 0.171 0.000 1.182 116 A CA 1.982 54.153 52.037 0.222 0.000 0.633 116 A CB -1.203 17.874 19.000 0.128 0.000 0.819 116 A HN 0.393 nan 8.150 nan 0.000 0.448 117 G N -1.890 106.979 108.800 0.115 0.000 2.422 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 117 G C 1.535 176.461 174.900 0.044 0.000 1.146 117 G CA 1.224 46.365 45.100 0.069 0.000 0.769 117 G HN 0.666 nan 8.290 nan 0.000 0.547 118 Y N 0.448 120.702 120.300 -0.077 0.000 2.128 118 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 118 Y C 2.569 178.343 175.900 -0.209 0.000 1.154 118 Y CA 1.855 59.842 58.100 -0.189 0.000 1.149 118 Y CB -0.289 37.980 38.460 -0.319 0.000 0.976 118 Y HN 0.269 nan 8.280 nan 0.000 0.505 119 Y N -0.178 120.045 120.300 -0.129 0.000 2.293 119 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 119 Y C 2.653 178.429 175.900 -0.207 0.000 1.137 119 Y CA 0.854 58.821 58.100 -0.220 0.000 1.202 119 Y CB -0.668 37.777 38.460 -0.025 0.000 0.990 119 Y HN 0.281 nan 8.280 nan 0.000 0.537 120 A N -0.045 122.774 122.820 -0.001 0.000 1.933 120 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 120 A C 2.432 179.933 177.584 -0.137 0.000 1.175 120 A CA 1.980 53.978 52.037 -0.065 0.000 0.628 120 A CB -1.128 17.865 19.000 -0.012 0.000 0.814 120 A HN 0.491 nan 8.150 nan 0.000 0.444 121 S N -0.137 115.466 115.700 -0.161 0.000 2.399 121 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 121 S C 1.842 176.319 174.600 -0.206 0.000 1.022 121 S CA 1.377 59.473 58.200 -0.173 0.000 0.983 121 S CB -0.511 62.594 63.200 -0.159 0.000 0.803 121 S HN 0.346 nan 8.310 nan 0.000 0.480 122 I N 1.728 122.133 120.570 -0.274 0.000 2.163 122 I HA -0.076 4.094 4.170 -0.000 0.000 0.240 122 I C 2.599 178.615 176.117 -0.170 0.000 1.081 122 I CA 0.890 62.055 61.300 -0.225 0.000 1.353 122 I CB -1.505 36.357 38.000 -0.231 0.000 1.054 122 I HN 0.242 nan 8.210 nan 0.000 0.407 123 V N 1.484 121.286 119.914 -0.185 0.000 2.332 123 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 123 V C 2.832 178.783 176.094 -0.238 0.000 1.055 123 V CA 1.822 63.977 62.300 -0.243 0.000 1.038 123 V CB -1.175 30.409 31.823 -0.398 0.000 0.651 123 V HN 0.459 nan 8.190 nan 0.000 0.450 124 A N -0.781 121.915 122.820 -0.208 0.000 1.902 124 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 124 A C 2.255 179.764 177.584 -0.125 0.000 1.181 124 A CA 1.864 53.803 52.037 -0.163 0.000 0.623 124 A CB -0.491 18.429 19.000 -0.132 0.000 0.818 124 A HN 0.580 nan 8.150 nan 0.000 0.443 125 E N -0.310 119.818 120.200 -0.119 0.000 2.058 125 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 125 E C 1.902 178.448 176.600 -0.091 0.000 0.997 125 E CA 1.246 57.588 56.400 -0.097 0.000 0.801 125 E CB -0.032 29.611 29.700 -0.096 0.000 0.746 125 E HN 0.348 nan 8.360 nan 0.000 0.450 126 K N 0.025 120.364 120.400 -0.102 0.000 2.097 126 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 126 K C 1.990 178.538 176.600 -0.086 0.000 1.050 126 K CA 0.968 57.199 56.287 -0.094 0.000 0.938 126 K CB -0.326 32.115 32.500 -0.098 0.000 0.718 126 K HN 0.094 nan 8.250 nan 0.000 0.442 127 A N 1.618 124.379 122.820 -0.099 0.000 1.877 127 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 127 A C 2.217 179.765 177.584 -0.059 0.000 1.186 127 A CA 1.094 53.084 52.037 -0.079 0.000 0.620 127 A CB -0.601 18.331 19.000 -0.112 0.000 0.822 127 A HN 0.182 nan 8.150 nan 0.000 0.443 128 L N 0.053 121.236 121.223 -0.066 0.000 1.971 128 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 128 L C 2.412 179.254 176.870 -0.046 0.000 1.072 128 L CA 1.967 56.775 54.840 -0.054 0.000 0.758 128 L CB -0.767 41.258 42.059 -0.057 0.000 0.889 128 L HN 0.443 nan 8.230 nan 0.000 0.433 129 L N -1.194 119.998 121.223 -0.051 0.000 2.042 129 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 129 L C 2.773 179.617 176.870 -0.043 0.000 1.076 129 L CA 1.427 56.238 54.840 -0.048 0.000 0.749 129 L CB -0.584 41.442 42.059 -0.054 0.000 0.893 129 L HN 0.263 nan 8.230 nan 0.000 0.432 130 R N -0.041 120.433 120.500 -0.044 0.000 2.081 130 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 130 R C 2.491 178.783 176.300 -0.013 0.000 1.131 130 R CA 1.439 57.521 56.100 -0.030 0.000 0.960 130 R CB -0.128 30.164 30.300 -0.013 0.000 0.856 130 R HN 0.295 nan 8.270 nan 0.000 0.436 131 R N -0.036 120.456 120.500 -0.014 0.000 2.152 131 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 131 R C 2.114 178.406 176.300 -0.014 0.000 1.117 131 R CA 0.787 56.883 56.100 -0.008 0.000 0.981 131 R CB -0.201 30.094 30.300 -0.009 0.000 0.870 131 R HN 0.105 nan 8.270 nan 0.000 0.451 132 L N 0.148 121.358 121.223 -0.021 0.000 2.005 132 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 132 L C 2.091 178.946 176.870 -0.024 0.000 1.072 132 L CA 1.498 56.325 54.840 -0.023 0.000 0.744 132 L CB -0.523 41.520 42.059 -0.027 0.000 0.895 132 L HN -0.095 nan 8.230 nan 0.000 0.433 133 V N -0.157 119.741 119.914 -0.025 0.000 2.252 133 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 133 V C 2.494 178.574 176.094 -0.023 0.000 1.056 133 V CA 2.228 64.514 62.300 -0.024 0.000 1.022 133 V CB -0.649 31.159 31.823 -0.026 0.000 0.641 133 V HN 0.509 nan 8.190 nan 0.000 0.445 134 E N -0.068 120.122 120.200 -0.017 0.000 2.077 134 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 134 E C 2.291 178.868 176.600 -0.039 0.000 0.989 134 E CA 1.283 57.672 56.400 -0.017 0.000 0.800 134 E CB -0.347 29.353 29.700 0.000 0.000 0.746 134 E HN 0.624 nan 8.360 nan 0.000 0.452 135 A N 1.156 123.955 122.820 -0.035 0.000 1.898 135 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 135 A C 2.427 179.967 177.584 -0.073 0.000 1.181 135 A CA 1.543 53.552 52.037 -0.047 0.000 0.620 135 A CB -1.147 17.841 19.000 -0.019 0.000 0.819 135 A HN 0.354 nan 8.150 nan 0.000 0.442 136 G N -0.344 108.424 108.800 -0.053 0.000 2.491 136 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 136 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 136 G C 1.831 176.687 174.900 -0.073 0.000 1.180 136 G CA 2.333 47.400 45.100 -0.055 0.000 0.774 136 G HN 0.740 nan 8.290 nan 0.000 0.562 137 T N -1.213 113.302 114.554 -0.064 0.000 2.915 137 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 137 T C 2.294 176.922 174.700 -0.120 0.000 1.071 137 T CA 1.401 63.465 62.100 -0.059 0.000 1.132 137 T CB -0.176 68.675 68.868 -0.029 0.000 0.878 137 T HN 0.324 nan 8.240 nan 0.000 0.479 138 R N 0.115 120.502 120.500 -0.189 0.000 2.081 138 R HA -0.000 4.340 4.340 -0.000 0.000 0.235 138 R C 2.428 178.349 176.300 -0.631 0.000 1.131 138 R CA 1.414 57.275 56.100 -0.399 0.000 0.960 138 R CB -0.561 29.514 30.300 -0.376 0.000 0.856 138 R HN 0.359 nan 8.270 nan 0.000 0.436 139 V N -0.005 119.690 119.914 -0.365 0.000 2.295 139 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 139 V C 2.311 178.321 176.094 -0.140 0.000 1.049 139 V CA 1.692 63.856 62.300 -0.226 0.000 1.024 139 V CB -0.288 31.481 31.823 -0.090 0.000 0.648 139 V HN 0.178 nan 8.190 nan 0.000 0.447 140 V N -0.385 119.457 119.914 -0.120 0.000 2.252 140 V HA -0.401 3.719 4.120 -0.000 0.000 0.249 140 V C 2.473 178.556 176.094 -0.020 0.000 1.056 140 V CA 2.421 64.663 62.300 -0.097 0.000 1.022 140 V CB -0.860 30.954 31.823 -0.015 0.000 0.641 140 V HN 0.579 nan 8.190 nan 0.000 0.445 141 Q N -1.267 118.540 119.800 0.012 0.000 2.077 141 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 141 Q C 2.203 178.326 176.000 0.205 0.000 0.989 141 Q CA 2.457 58.326 55.803 0.111 0.000 0.853 141 Q CB -0.345 28.405 28.738 0.020 0.000 0.907 141 Q HN 0.763 nan 8.270 nan 0.000 0.418 142 Y N -0.659 119.662 120.300 0.035 0.000 2.224 142 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 142 Y C 2.501 178.397 175.900 -0.006 0.000 1.146 142 Y CA 0.119 58.229 58.100 0.016 0.000 1.182 142 Y CB -0.292 38.170 38.460 0.003 0.000 0.983 142 Y HN 0.276 nan 8.280 nan 0.000 0.524 143 G N -0.434 108.421 108.800 0.092 0.000 2.421 143 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.216 143 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.216 143 G C 1.226 176.096 174.900 -0.050 0.000 1.171 143 G CA 0.911 45.978 45.100 -0.054 0.000 0.775 143 G HN 0.423 nan 8.290 nan 0.000 0.543 144 Y N 0.836 121.171 120.300 0.060 0.000 2.200 144 Y HA 0.164 4.714 4.550 -0.000 0.000 0.290 144 Y C 2.575 178.504 175.900 0.048 0.000 1.137 144 Y CA 0.479 58.605 58.100 0.044 0.000 1.163 144 Y CB 0.132 38.613 38.460 0.034 0.000 0.988 144 Y HN 0.234 nan 8.280 nan 0.000 0.518 145 A N 1.046 124.003 122.820 0.228 0.000 3.260 145 A HA 0.439 4.759 4.320 -0.000 0.000 0.268 145 A C 0.595 178.240 177.584 0.101 0.000 1.491 145 A CA 0.156 52.282 52.037 0.148 0.000 1.181 145 A CB -1.160 17.928 19.000 0.147 0.000 1.137 145 A HN 0.268 nan 8.150 nan 0.000 0.642 146 G N -1.368 107.480 108.800 0.081 0.000 2.377 146 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 146 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 146 G C 0.922 175.833 174.900 0.018 0.000 1.150 146 G CA 0.070 45.195 45.100 0.041 0.000 0.847 146 G HN 1.849 nan 8.290 nan 0.000 0.501 147 A N -0.482 122.334 122.820 -0.005 0.000 2.945 147 A HA -0.139 4.181 4.320 -0.000 0.000 0.263 147 A C 1.909 179.486 177.584 -0.011 0.000 1.293 147 A CA 2.510 54.540 52.037 -0.012 0.000 0.944 147 A CB -2.170 16.828 19.000 -0.004 0.000 1.093 147 A HN 1.992 nan 8.150 nan 0.000 0.786 148 E N -1.460 118.734 120.200 -0.009 0.000 2.113 148 E HA -0.071 4.279 4.350 -0.000 0.000 0.210 148 E C 2.822 179.414 176.600 -0.013 0.000 1.040 148 E CA 2.733 59.130 56.400 -0.005 0.000 0.847 148 E CB -1.206 28.492 29.700 -0.004 0.000 0.755 148 E HN 2.150 nan 8.360 nan 0.000 0.459 149 G N -1.463 107.322 108.800 -0.026 0.000 2.833 149 G HA2 0.496 4.456 3.960 -0.000 0.000 0.214 149 G HA3 0.496 4.456 3.960 -0.000 0.000 0.214 149 G C 1.100 175.983 174.900 -0.028 0.000 1.075 149 G CA 0.950 46.034 45.100 -0.026 0.000 0.799 149 G HN 0.859 nan 8.290 nan 0.000 0.541 150 A N 1.010 123.809 122.820 -0.034 0.000 2.311 150 A HA 0.425 4.745 4.320 -0.000 0.000 0.269 150 A C 0.573 178.143 177.584 -0.022 0.000 1.514 150 A CA 0.402 52.420 52.037 -0.033 0.000 0.827 150 A CB -0.557 18.417 19.000 -0.044 0.000 1.358 150 A HN 0.359 nan 8.150 nan 0.000 0.549 151 D N -1.627 118.761 120.400 -0.020 0.000 2.515 151 D HA -0.007 4.633 4.640 -0.000 0.000 0.232 151 D C 0.929 177.216 176.300 -0.023 0.000 1.157 151 D CA 0.728 54.716 54.000 -0.019 0.000 0.871 151 D CB 0.549 41.340 40.800 -0.015 0.000 1.200 151 D HN 0.443 nan 8.370 nan 0.000 0.466 152 V N 3.251 123.154 119.914 -0.017 0.000 2.794 152 V HA -0.241 3.879 4.120 -0.000 0.000 0.260 152 V C 1.980 178.063 176.094 -0.019 0.000 1.103 152 V CA 2.533 64.823 62.300 -0.016 0.000 1.125 152 V CB -1.051 30.767 31.823 -0.009 0.000 0.702 152 V HN 0.726 nan 8.190 nan 0.000 0.494 153 A N -0.553 122.255 122.820 -0.019 0.000 1.930 153 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 153 A C 2.022 179.590 177.584 -0.027 0.000 1.175 153 A CA 1.834 53.860 52.037 -0.019 0.000 0.627 153 A CB -0.455 18.535 19.000 -0.017 0.000 0.815 153 A HN 0.656 nan 8.150 nan 0.000 0.443 154 E N -0.575 119.601 120.200 -0.039 0.000 2.285 154 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 154 E C 1.849 178.399 176.600 -0.083 0.000 0.997 154 E CA 0.750 57.116 56.400 -0.056 0.000 0.845 154 E CB -0.040 29.625 29.700 -0.060 0.000 0.782 154 E HN 0.404 nan 8.360 nan 0.000 0.491 155 V N 0.142 120.011 119.914 -0.075 0.000 2.270 155 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 155 V C 2.190 178.266 176.094 -0.030 0.000 1.043 155 V CA 1.303 63.549 62.300 -0.090 0.000 1.014 155 V CB -0.420 31.376 31.823 -0.046 0.000 0.645 155 V HN 0.152 nan 8.190 nan 0.000 0.447 156 V N 0.616 120.528 119.914 -0.005 0.000 2.332 156 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 156 V C 2.296 178.405 176.094 0.024 0.000 1.055 156 V CA 2.558 64.870 62.300 0.020 0.000 1.038 156 V CB -0.736 31.092 31.823 0.009 0.000 0.651 156 V HN 0.669 nan 8.190 nan 0.000 0.450 157 D N -0.513 119.885 120.400 -0.003 0.000 2.144 157 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 157 D C 2.343 178.647 176.300 0.007 0.000 0.984 157 D CA 0.979 54.975 54.000 -0.007 0.000 0.834 157 D CB 0.047 40.829 40.800 -0.029 0.000 0.955 157 D HN 0.160 nan 8.370 nan 0.000 0.465 158 R N 0.491 120.982 120.500 -0.015 0.000 2.073 158 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 158 R C 2.303 178.737 176.300 0.222 0.000 1.134 158 R CA 1.170 57.277 56.100 0.011 0.000 0.952 158 R CB -1.438 28.694 30.300 -0.280 0.000 0.850 158 R HN 0.261 nan 8.270 nan 0.000 0.433 159 A N 1.559 124.541 122.820 0.271 0.000 1.892 159 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 159 A C 2.206 179.873 177.584 0.138 0.000 1.188 159 A CA 1.781 53.974 52.037 0.259 0.000 0.631 159 A CB -0.539 18.575 19.000 0.189 0.000 0.822 159 A HN 0.432 nan 8.150 nan 0.000 0.447 160 Q N -0.854 119.006 119.800 0.099 0.000 2.119 160 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 160 Q C 2.413 178.477 176.000 0.107 0.000 0.972 160 Q CA 1.186 57.039 55.803 0.084 0.000 0.847 160 Q CB -0.416 28.357 28.738 0.058 0.000 0.903 160 Q HN 0.687 nan 8.270 nan 0.000 0.433 161 A N 1.437 124.307 122.820 0.083 0.000 1.986 161 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 161 A C 1.917 179.584 177.584 0.139 0.000 1.171 161 A CA 1.466 53.551 52.037 0.080 0.000 0.640 161 A CB -0.329 18.693 19.000 0.037 0.000 0.811 161 A HN 0.230 nan 8.150 nan 0.000 0.451 162 E N -0.103 120.177 120.200 0.133 0.000 2.051 162 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 162 E C 1.992 178.646 176.600 0.090 0.000 0.991 162 E CA 1.024 57.486 56.400 0.104 0.000 0.799 162 E CB -0.362 29.377 29.700 0.065 0.000 0.748 162 E HN 0.597 nan 8.360 nan 0.000 0.449 163 I N 0.209 120.834 120.570 0.092 0.000 2.500 163 I HA -0.197 3.973 4.170 -0.000 0.000 0.252 163 I C 2.339 178.512 176.117 0.093 0.000 1.142 163 I CA 0.627 61.968 61.300 0.069 0.000 1.451 163 I CB -1.137 36.895 38.000 0.052 0.000 1.093 163 I HN 0.087 nan 8.210 nan 0.000 0.430 164 Y N 2.689 122.998 120.300 0.015 0.000 2.114 164 Y HA -0.369 4.181 4.550 0.000 0.000 0.282 164 Y C 2.648 178.556 175.900 0.013 0.000 1.165 164 Y CA 2.770 60.878 58.100 0.013 0.000 1.148 164 Y CB -0.677 37.793 38.460 0.017 0.000 0.972 164 Y HN 0.360 nan 8.280 nan 0.000 0.504 165 D N -0.928 119.601 120.400 0.214 0.000 2.133 165 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 165 D C 2.079 178.387 176.300 0.015 0.000 0.997 165 D CA 2.246 56.318 54.000 0.119 0.000 0.840 165 D CB -1.062 39.807 40.800 0.116 0.000 0.947 165 D HN 0.298 nan 8.370 nan 0.000 0.452 166 V N 0.831 120.747 119.914 0.003 0.000 2.302 166 V HA 0.294 4.414 4.120 -0.000 0.000 0.243 166 V C 2.353 178.410 176.094 -0.061 0.000 1.036 166 V CA 0.810 63.096 62.300 -0.023 0.000 1.020 166 V CB -0.774 31.041 31.823 -0.013 0.000 0.657 166 V HN 0.763 nan 8.190 nan 0.000 0.453 167 A N 0.000 122.770 122.820 -0.083 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 167 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486