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 2v8x_1_E DATA FIRST_RESID 34 DATA SEQUENCE YIKHPLQNRW ALWFFKNDKS KTWQANLRLI SKFDTVEDFW ALYNHIQLSS DATA SEQUENCE NLMPGCDYSL FKDGIEPMWE DEKNKRGGRW LITLNKQQRR SDLDRFWLET DATA SEQUENCE LLCLIGESFD DYSDDVCGAV VNVRAKGDKI AIWTTECENR EAVTHIGRVY DATA SEQUENCE KERLGLPPKI VIGYQSHADT XXXXXSTTKN RFVV 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 34 Y HA 0.000 nan 4.550 nan 0.000 0.201 34 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 34 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 34 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 35 I N 4.883 125.531 120.570 0.130 0.000 2.428 35 I HA 0.377 4.548 4.170 0.001 0.000 0.296 35 I C 0.069 176.180 176.117 -0.010 0.000 0.985 35 I CA -0.923 60.382 61.300 0.009 0.000 1.260 35 I CB 1.380 39.304 38.000 -0.127 0.000 1.389 35 I HN 0.569 nan 8.210 nan 0.000 0.484 36 K N 4.572 124.971 120.400 -0.003 0.000 2.202 36 K HA 0.259 4.580 4.320 0.001 0.000 0.264 36 K C -0.338 176.186 176.600 -0.127 0.000 1.010 36 K CA -0.428 55.874 56.287 0.025 0.000 0.940 36 K CB 0.555 33.112 32.500 0.094 0.000 0.983 36 K HN 0.494 nan 8.250 nan 0.000 0.475 37 H N 2.994 122.159 119.070 0.157 0.000 2.519 37 H HA 0.168 4.725 4.556 0.001 0.000 0.316 37 H C -2.211 173.185 175.328 0.114 0.000 1.065 37 H CA -2.145 53.977 56.048 0.123 0.000 1.264 37 H CB 0.945 30.784 29.762 0.128 0.000 1.413 37 H HN 0.404 nan 8.280 nan 0.000 0.465 38 P HA 0.029 nan 4.420 nan 0.000 0.268 38 P C 0.069 177.459 177.300 0.151 0.000 1.204 38 P CA 0.031 63.216 63.100 0.141 0.000 0.768 38 P CB 1.258 33.016 31.700 0.096 0.000 0.842 39 L N 2.218 123.539 121.223 0.164 0.000 2.399 39 L HA 0.194 4.534 4.340 0.001 0.000 0.265 39 L C 2.192 179.142 176.870 0.132 0.000 1.089 39 L CA -0.465 54.479 54.840 0.173 0.000 0.802 39 L CB 0.642 42.866 42.059 0.275 0.000 1.180 39 L HN 0.323 nan 8.230 nan 0.000 0.454 40 Q N 1.487 121.365 119.800 0.130 0.000 2.119 40 Q HA -0.063 4.277 4.340 0.001 0.000 0.201 40 Q C -0.211 175.811 176.000 0.035 0.000 0.972 40 Q CA 1.608 57.459 55.803 0.080 0.000 0.847 40 Q CB 0.189 28.977 28.738 0.084 0.000 0.903 40 Q HN 0.692 nan 8.270 nan 0.000 0.433 41 N N -0.754 117.974 118.700 0.046 0.000 2.381 41 N HA 0.372 5.113 4.740 0.001 0.000 0.294 41 N C -1.503 173.872 175.510 -0.224 0.000 1.216 41 N CA -0.845 52.086 53.050 -0.199 0.000 0.803 41 N CB 1.497 39.661 38.487 -0.538 0.000 1.372 41 N HN -0.009 nan 8.380 nan 0.000 0.500 42 R N 0.658 120.947 120.500 -0.351 0.000 2.368 42 R HA 0.416 4.756 4.340 0.001 0.000 0.302 42 R C -1.489 174.475 176.300 -0.561 0.000 1.002 42 R CA -0.360 55.566 56.100 -0.291 0.000 0.929 42 R CB 0.672 30.875 30.300 -0.163 0.000 1.073 42 R HN 0.533 nan 8.270 nan 0.000 0.464 43 W N 2.247 123.253 121.300 -0.490 0.000 2.781 43 W HA 0.659 5.319 4.660 0.001 0.000 0.345 43 W C -0.781 175.474 176.519 -0.440 0.000 1.085 43 W CA -0.682 56.358 57.345 -0.509 0.000 1.198 43 W CB 2.125 31.110 29.460 -0.792 0.000 1.423 43 W HN 0.624 nan 8.180 nan 0.000 0.532 44 A N 2.521 125.422 122.820 0.135 0.000 2.343 44 A HA 0.757 5.078 4.320 0.001 0.000 0.316 44 A C -1.881 175.879 177.584 0.293 0.000 1.104 44 A CA -0.752 51.353 52.037 0.114 0.000 0.768 44 A CB 1.065 20.144 19.000 0.131 0.000 1.213 44 A HN 0.685 nan 8.150 nan 0.000 0.456 45 L N 2.181 123.539 121.223 0.225 0.000 2.289 45 L HA 0.823 5.163 4.340 0.001 0.000 0.285 45 L C -1.364 175.642 176.870 0.228 0.000 1.049 45 L CA -0.101 54.962 54.840 0.372 0.000 0.804 45 L CB 0.559 42.846 42.059 0.380 0.000 1.195 45 L HN 0.711 nan 8.230 nan 0.000 0.428 46 W N 4.617 126.132 121.300 0.358 0.000 2.706 46 W HA 0.568 5.228 4.660 0.001 0.000 0.346 46 W C -1.097 175.685 176.519 0.440 0.000 1.071 46 W CA -0.445 57.078 57.345 0.297 0.000 1.206 46 W CB 1.304 30.848 29.460 0.140 0.000 1.413 46 W HN 0.295 nan 8.180 nan 0.000 0.542 47 F N 3.159 123.334 119.950 0.375 0.000 2.539 47 F HA 0.512 5.039 4.527 0.001 0.000 0.318 47 F C -1.676 174.186 175.800 0.104 0.000 1.135 47 F CA -2.301 55.808 58.000 0.183 0.000 0.915 47 F CB 0.815 39.884 39.000 0.115 0.000 1.176 47 F HN 0.191 nan 8.300 nan 0.000 0.440 48 F N 6.443 125.944 119.950 -0.749 0.000 2.404 48 F HA 0.536 5.064 4.527 0.001 0.000 0.354 48 F C -0.633 174.422 175.800 -1.242 0.000 1.122 48 F CA -0.566 56.962 58.000 -0.787 0.000 1.080 48 F CB 0.741 39.399 39.000 -0.570 0.000 1.131 48 F HN 0.496 nan 8.300 nan 0.000 0.471 49 K N 4.291 123.981 120.400 -1.183 0.000 2.159 49 K HA 0.254 4.575 4.320 0.001 0.000 0.266 49 K C -0.648 175.568 176.600 -0.641 0.000 0.975 49 K CA -0.658 55.159 56.287 -0.783 0.000 0.865 49 K CB 0.907 33.184 32.500 -0.372 0.000 1.087 49 K HN 0.621 nan 8.250 nan 0.000 0.446 50 N N 2.735 121.297 118.700 -0.230 0.000 2.429 50 N HA 0.006 4.747 4.740 0.001 0.000 0.271 50 N C -1.616 173.821 175.510 -0.121 0.000 1.272 50 N CA 0.647 53.662 53.050 -0.059 0.000 0.921 50 N CB 0.250 38.753 38.487 0.027 0.000 1.128 50 N HN 0.528 nan 8.380 nan 0.000 0.481 51 D N 1.629 121.943 120.400 -0.143 0.000 2.861 51 D HA 0.155 4.795 4.640 0.001 0.000 0.216 51 D C -0.279 175.989 176.300 -0.054 0.000 1.323 51 D CA -0.460 53.480 54.000 -0.099 0.000 0.917 51 D CB 0.970 41.685 40.800 -0.140 0.000 1.582 51 D HN 0.348 nan 8.370 nan 0.000 0.576 52 K N 1.240 121.635 120.400 -0.009 0.000 2.404 52 K HA 0.043 4.363 4.320 0.001 0.000 0.194 52 K C 1.370 177.975 176.600 0.009 0.000 1.023 52 K CA 0.606 56.906 56.287 0.020 0.000 1.094 52 K CB 0.263 32.784 32.500 0.035 0.000 0.841 52 K HN 0.386 nan 8.250 nan 0.000 0.523 53 S N -0.148 115.544 115.700 -0.012 0.000 2.453 53 S HA -0.027 4.444 4.470 0.001 0.000 0.231 53 S C 0.373 174.964 174.600 -0.016 0.000 1.005 53 S CA 0.356 58.548 58.200 -0.013 0.000 0.949 53 S CB 0.006 63.193 63.200 -0.021 0.000 0.774 53 S HN 0.063 nan 8.310 nan 0.000 0.510 54 K N 1.739 122.121 120.400 -0.031 0.000 2.258 54 K HA 0.517 4.837 4.320 0.001 0.000 0.236 54 K C 0.297 176.901 176.600 0.008 0.000 1.008 54 K CA -0.421 55.848 56.287 -0.029 0.000 0.869 54 K CB 0.814 33.270 32.500 -0.073 0.000 1.171 54 K HN 0.247 nan 8.250 nan 0.000 0.447 55 T N -2.734 111.835 114.554 0.024 0.000 2.748 55 T HA -0.015 4.335 4.350 0.001 0.000 0.304 55 T C 0.753 175.536 174.700 0.138 0.000 1.041 55 T CA -0.359 61.793 62.100 0.087 0.000 1.033 55 T CB 0.308 69.223 68.868 0.079 0.000 0.995 55 T HN 0.720 nan 8.240 nan 0.000 0.536 56 W N 0.915 122.240 121.300 0.041 0.000 2.355 56 W HA -0.078 4.582 4.660 0.001 0.000 0.309 56 W C 2.577 179.164 176.519 0.112 0.000 1.206 56 W CA 1.209 58.640 57.345 0.142 0.000 1.284 56 W CB -0.432 29.047 29.460 0.032 0.000 1.145 56 W HN 0.731 nan 8.180 nan 0.000 0.502 57 Q N 0.355 120.287 119.800 0.219 0.000 2.133 57 Q HA -0.211 4.129 4.340 0.001 0.000 0.208 57 Q C 2.291 178.224 176.000 -0.112 0.000 0.991 57 Q CA 2.766 58.574 55.803 0.008 0.000 0.867 57 Q CB -1.013 27.768 28.738 0.071 0.000 0.911 57 Q HN 0.369 nan 8.270 nan 0.000 0.417 58 A N -0.110 122.657 122.820 -0.088 0.000 2.119 58 A HA -0.062 4.259 4.320 0.001 0.000 0.216 58 A C 1.507 178.949 177.584 -0.237 0.000 1.152 58 A CA 0.881 52.847 52.037 -0.119 0.000 0.708 58 A CB -0.149 18.806 19.000 -0.075 0.000 0.805 58 A HN 0.290 nan 8.150 nan 0.000 0.460 59 N N -0.551 117.903 118.700 -0.411 0.000 2.463 59 N HA 0.036 4.777 4.740 0.001 0.000 0.181 59 N C -0.287 174.745 175.510 -0.797 0.000 1.078 59 N CA 0.228 52.806 53.050 -0.786 0.000 0.902 59 N CB 0.090 37.711 38.487 -1.443 0.000 0.970 59 N HN 0.332 nan 8.380 nan 0.000 0.451 60 L N 2.444 123.384 121.223 -0.472 0.000 2.265 60 L HA 0.297 4.638 4.340 0.001 0.000 0.288 60 L C -0.477 176.417 176.870 0.041 0.000 1.058 60 L CA -0.103 54.600 54.840 -0.229 0.000 0.809 60 L CB 0.490 42.342 42.059 -0.344 0.000 1.179 60 L HN -0.133 nan 8.230 nan 0.000 0.429 61 R N 4.494 125.094 120.500 0.166 0.000 2.686 61 R HA 0.476 4.817 4.340 0.001 0.000 0.286 61 R C -1.300 175.076 176.300 0.125 0.000 0.969 61 R CA -1.113 55.088 56.100 0.167 0.000 0.898 61 R CB 1.739 32.083 30.300 0.072 0.000 1.183 61 R HN 0.428 nan 8.270 nan 0.000 0.456 62 L N 3.853 124.899 121.223 -0.295 0.000 2.313 62 L HA 0.277 4.618 4.340 0.001 0.000 0.282 62 L C 0.835 177.523 176.870 -0.303 0.000 1.092 62 L CA 0.264 54.628 54.840 -0.792 0.000 0.831 62 L CB 0.118 41.449 42.059 -1.213 0.000 1.159 62 L HN 0.725 nan 8.230 nan 0.000 0.442 63 I N 2.041 122.511 120.570 -0.166 0.000 2.272 63 I HA 0.031 4.201 4.170 0.001 0.000 0.235 63 I C 0.808 176.907 176.117 -0.030 0.000 1.071 63 I CA 0.581 61.872 61.300 -0.015 0.000 1.374 63 I CB -0.038 38.024 38.000 0.103 0.000 1.121 63 I HN 0.649 nan 8.210 nan 0.000 0.420 64 S N -0.996 114.699 115.700 -0.008 0.000 2.588 64 S HA 0.468 4.939 4.470 0.001 0.000 0.269 64 S C -1.356 173.288 174.600 0.074 0.000 1.157 64 S CA -0.801 57.428 58.200 0.048 0.000 0.824 64 S CB 1.777 65.061 63.200 0.139 0.000 1.126 64 S HN 0.032 nan 8.310 nan 0.000 0.464 65 K N 1.351 121.802 120.400 0.085 0.000 2.316 65 K HA 0.694 5.015 4.320 0.001 0.000 0.251 65 K C -1.454 175.246 176.600 0.168 0.000 0.934 65 K CA -0.597 55.719 56.287 0.049 0.000 0.802 65 K CB 1.589 34.079 32.500 -0.017 0.000 1.171 65 K HN 0.520 nan 8.250 nan 0.000 0.426 66 F N -0.475 119.563 119.950 0.146 0.000 2.613 66 F HA 0.447 4.974 4.527 0.001 0.000 0.310 66 F C -0.507 175.400 175.800 0.178 0.000 1.085 66 F CA -1.147 56.940 58.000 0.146 0.000 0.945 66 F CB 1.333 40.425 39.000 0.152 0.000 1.298 66 F HN 0.474 nan 8.300 nan 0.000 0.455 67 D N -0.706 119.891 120.400 0.329 0.000 2.620 67 D HA 0.203 4.843 4.640 0.001 0.000 0.260 67 D C -0.266 176.203 176.300 0.282 0.000 1.367 67 D CA 0.151 54.304 54.000 0.255 0.000 0.805 67 D CB 0.135 41.004 40.800 0.115 0.000 1.096 67 D HN 0.777 nan 8.370 nan 0.000 0.488 68 T N -3.363 111.400 114.554 0.348 0.000 2.906 68 T HA 0.450 4.800 4.350 0.001 0.000 0.295 68 T C 1.130 175.972 174.700 0.237 0.000 1.075 68 T CA -0.575 61.680 62.100 0.257 0.000 1.005 68 T CB 1.744 70.732 68.868 0.199 0.000 1.136 68 T HN -0.232 nan 8.240 nan 0.000 0.498 69 V N 1.572 121.604 119.914 0.196 0.000 2.295 69 V HA -0.108 4.012 4.120 0.001 0.000 0.246 69 V C 2.624 178.817 176.094 0.164 0.000 1.049 69 V CA 2.066 64.437 62.300 0.118 0.000 1.024 69 V CB -1.073 30.855 31.823 0.175 0.000 0.648 69 V HN 0.923 nan 8.190 nan 0.000 0.447 70 E N 0.393 120.742 120.200 0.248 0.000 2.110 70 E HA -0.186 4.165 4.350 0.001 0.000 0.193 70 E C 1.910 178.584 176.600 0.124 0.000 0.988 70 E CA 1.377 57.917 56.400 0.232 0.000 0.804 70 E CB -0.340 29.465 29.700 0.175 0.000 0.745 70 E HN 0.603 nan 8.360 nan 0.000 0.458 71 D N -0.364 120.089 120.400 0.089 0.000 2.224 71 D HA -0.112 4.529 4.640 0.001 0.000 0.205 71 D C 1.613 177.788 176.300 -0.209 0.000 0.965 71 D CA 0.421 54.444 54.000 0.039 0.000 0.852 71 D CB -0.214 40.689 40.800 0.171 0.000 0.947 71 D HN 0.169 nan 8.370 nan 0.000 0.494 72 F N 0.162 119.712 119.950 -0.666 0.000 2.102 72 F HA -0.158 4.369 4.527 0.001 0.000 0.298 72 F C 1.965 177.343 175.800 -0.703 0.000 1.105 72 F CA 1.409 58.651 58.000 -1.263 0.000 1.239 72 F CB -0.520 37.568 39.000 -1.520 0.000 0.991 72 F HN -0.068 nan 8.300 nan 0.000 0.474 73 W N 0.393 121.380 121.300 -0.522 0.000 2.379 73 W HA -0.092 4.568 4.660 0.001 0.000 0.307 73 W C 2.716 178.991 176.519 -0.407 0.000 1.200 73 W CA 1.355 58.412 57.345 -0.481 0.000 1.297 73 W CB -0.916 28.426 29.460 -0.197 0.000 1.140 73 W HN 0.112 nan 8.180 nan 0.000 0.507 74 A N 0.260 123.056 122.820 -0.041 0.000 1.903 74 A HA -0.290 4.031 4.320 0.001 0.000 0.219 74 A C 1.890 179.262 177.584 -0.354 0.000 1.191 74 A CA 2.114 54.118 52.037 -0.056 0.000 0.638 74 A CB -1.171 17.853 19.000 0.040 0.000 0.823 74 A HN 0.308 nan 8.150 nan 0.000 0.451 75 L N -2.055 118.873 121.223 -0.493 0.000 1.976 75 L HA -0.124 4.217 4.340 0.001 0.000 0.209 75 L C 2.349 178.750 176.870 -0.783 0.000 1.071 75 L CA 2.481 56.861 54.840 -0.767 0.000 0.746 75 L CB -1.011 40.817 42.059 -0.385 0.000 0.890 75 L HN 0.504 nan 8.230 nan 0.000 0.432 76 Y N 0.537 120.344 120.300 -0.822 0.000 2.207 76 Y HA -0.295 4.256 4.550 0.001 0.000 0.287 76 Y C 2.377 178.063 175.900 -0.358 0.000 1.156 76 Y CA 2.018 59.731 58.100 -0.645 0.000 1.182 76 Y CB -0.296 37.610 38.460 -0.923 0.000 0.979 76 Y HN 0.392 nan 8.280 nan 0.000 0.521 77 N N -0.258 118.326 118.700 -0.194 0.000 2.149 77 N HA -0.213 4.527 4.740 0.001 0.000 0.188 77 N C 1.373 176.810 175.510 -0.122 0.000 1.019 77 N CA 2.065 55.053 53.050 -0.104 0.000 0.857 77 N CB -0.645 37.827 38.487 -0.025 0.000 0.997 77 N HN 0.765 nan 8.380 nan 0.000 0.426 78 H N -1.004 117.994 119.070 -0.119 0.000 2.562 78 H HA 0.264 4.821 4.556 0.001 0.000 0.267 78 H C 1.024 176.276 175.328 -0.128 0.000 0.959 78 H CA -0.239 55.746 56.048 -0.106 0.000 1.204 78 H CB -0.195 29.521 29.762 -0.076 0.000 1.430 78 H HN 0.227 nan 8.280 nan 0.000 0.545 79 I N -0.946 119.528 120.570 -0.160 0.000 2.677 79 I HA 0.227 4.398 4.170 0.001 0.000 0.305 79 I C 0.068 176.099 176.117 -0.143 0.000 0.988 79 I CA -1.310 59.910 61.300 -0.134 0.000 1.260 79 I CB 1.214 39.110 38.000 -0.174 0.000 1.410 79 I HN 0.053 nan 8.210 nan 0.000 0.523 80 Q N 3.047 122.818 119.800 -0.048 0.000 2.283 80 Q HA 0.175 4.515 4.340 0.001 0.000 0.301 80 Q C -0.809 175.223 176.000 0.053 0.000 1.063 80 Q CA -0.062 55.742 55.803 0.002 0.000 0.952 80 Q CB 0.647 29.395 28.738 0.017 0.000 1.166 80 Q HN 0.542 nan 8.270 nan 0.000 0.381 81 L N 2.800 124.032 121.223 0.016 0.000 2.453 81 L HA -0.051 4.289 4.340 0.001 0.000 0.272 81 L C 1.493 178.475 176.870 0.187 0.000 1.182 81 L CA -0.125 54.755 54.840 0.066 0.000 0.858 81 L CB 0.751 42.842 42.059 0.053 0.000 1.120 81 L HN 0.807 nan 8.230 nan 0.000 0.474 82 S N 0.568 116.433 115.700 0.274 0.000 2.402 82 S HA -0.194 4.276 4.470 0.001 0.000 0.233 82 S C 1.851 176.534 174.600 0.137 0.000 1.030 82 S CA 1.700 60.045 58.200 0.241 0.000 1.003 82 S CB -0.161 63.139 63.200 0.166 0.000 0.813 82 S HN 0.907 nan 8.310 nan 0.000 0.477 83 S N 1.363 117.139 115.700 0.127 0.000 2.527 83 S HA 0.120 4.590 4.470 0.001 0.000 0.222 83 S C 1.127 175.767 174.600 0.067 0.000 0.985 83 S CA 0.220 58.472 58.200 0.088 0.000 0.921 83 S CB -0.154 63.097 63.200 0.085 0.000 0.772 83 S HN 0.371 nan 8.310 nan 0.000 0.529 84 N N 1.115 119.857 118.700 0.070 0.000 2.280 84 N HA 0.323 5.063 4.740 0.001 0.000 0.192 84 N C -0.060 175.483 175.510 0.054 0.000 1.109 84 N CA 0.036 53.117 53.050 0.052 0.000 0.855 84 N CB -0.061 38.452 38.487 0.043 0.000 0.974 84 N HN 0.445 nan 8.380 nan 0.000 0.482 85 L N 1.779 123.042 121.223 0.067 0.000 2.426 85 L HA 0.225 4.565 4.340 0.001 0.000 0.271 85 L C 1.041 177.943 176.870 0.053 0.000 1.169 85 L CA -0.550 54.331 54.840 0.067 0.000 0.836 85 L CB 0.424 42.523 42.059 0.068 0.000 1.112 85 L HN 0.101 nan 8.230 nan 0.000 0.465 86 M N 2.507 122.140 119.600 0.055 0.000 2.245 86 M HA 0.327 4.808 4.480 0.001 0.000 0.330 86 M C -2.379 173.943 176.300 0.035 0.000 1.098 86 M CA -1.265 54.060 55.300 0.042 0.000 1.172 86 M CB -0.255 32.369 32.600 0.039 0.000 1.467 86 M HN 0.170 nan 8.290 nan 0.000 0.454 87 P HA 0.159 nan 4.420 nan 0.000 0.265 87 P C 0.665 177.986 177.300 0.034 0.000 1.193 87 P CA 1.157 64.274 63.100 0.028 0.000 0.765 87 P CB 0.696 32.413 31.700 0.028 0.000 0.823 88 G N 1.065 109.883 108.800 0.031 0.000 2.195 88 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 88 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 88 G C 0.153 175.101 174.900 0.081 0.000 0.990 88 G CA -0.328 44.808 45.100 0.059 0.000 0.639 88 G HN 0.644 nan 8.290 nan 0.000 0.514 89 C N 1.872 121.182 119.300 0.015 0.000 2.466 89 C HA 0.741 5.201 4.460 0.001 0.000 0.379 89 C C -0.159 174.759 174.990 -0.119 0.000 1.251 89 C CA -0.531 58.447 59.018 -0.067 0.000 2.263 89 C CB 1.006 28.715 27.740 -0.052 0.000 2.511 89 C HN 0.472 nan 8.230 nan 0.000 0.573 90 D N 0.029 120.307 120.400 -0.202 0.000 2.671 90 D HA 0.441 5.082 4.640 0.001 0.000 0.232 90 D C -1.220 174.992 176.300 -0.148 0.000 1.114 90 D CA -0.174 53.727 54.000 -0.165 0.000 0.858 90 D CB 1.244 41.956 40.800 -0.146 0.000 1.544 90 D HN 0.512 nan 8.370 nan 0.000 0.471 91 Y N -0.002 120.319 120.300 0.035 0.000 2.429 91 Y HA 0.501 5.052 4.550 0.001 0.000 0.342 91 Y C 0.154 176.173 175.900 0.198 0.000 1.004 91 Y CA -0.578 57.647 58.100 0.208 0.000 1.075 91 Y CB 2.082 40.687 38.460 0.241 0.000 1.214 91 Y HN 0.113 nan 8.280 nan 0.000 0.455 92 S N 3.301 119.367 115.700 0.610 0.000 2.557 92 S HA 0.485 4.956 4.470 0.001 0.000 0.291 92 S C -1.654 173.425 174.600 0.798 0.000 1.116 92 S CA -0.666 57.912 58.200 0.629 0.000 0.992 92 S CB 1.823 65.231 63.200 0.347 0.000 1.028 92 S HN 0.484 nan 8.310 nan 0.000 0.484 93 L N 3.572 125.221 121.223 0.711 0.000 2.298 93 L HA 0.698 5.039 4.340 0.001 0.000 0.284 93 L C -1.822 175.357 176.870 0.515 0.000 1.013 93 L CA -0.158 55.022 54.840 0.568 0.000 0.824 93 L CB 0.087 42.292 42.059 0.244 0.000 1.221 93 L HN 0.584 nan 8.230 nan 0.000 0.418 94 F N 3.180 123.438 119.950 0.514 0.000 2.546 94 F HA 0.501 5.029 4.527 0.001 0.000 0.320 94 F C 0.282 176.254 175.800 0.287 0.000 1.076 94 F CA -0.916 57.323 58.000 0.398 0.000 0.928 94 F CB 1.693 40.815 39.000 0.204 0.000 1.189 94 F HN 0.276 nan 8.300 nan 0.000 0.465 95 K N 1.323 121.726 120.400 0.005 0.000 2.524 95 K HA -0.038 4.282 4.320 0.001 0.000 0.279 95 K C -0.518 176.020 176.600 -0.103 0.000 0.993 95 K CA 0.030 56.036 56.287 -0.469 0.000 1.030 95 K CB 0.214 32.402 32.500 -0.519 0.000 0.891 95 K HN 0.543 nan 8.250 nan 0.000 0.488 96 D N 0.986 121.279 120.400 -0.179 0.000 2.583 96 D HA -0.051 4.590 4.640 0.001 0.000 0.232 96 D C 1.119 177.428 176.300 0.016 0.000 1.128 96 D CA 2.118 56.096 54.000 -0.037 0.000 0.859 96 D CB 0.238 40.978 40.800 -0.099 0.000 1.169 96 D HN 0.690 nan 8.370 nan 0.000 0.481 97 G N 2.836 111.694 108.800 0.097 0.000 2.195 97 G HA2 -0.218 3.743 3.960 0.001 0.000 0.246 97 G HA3 -0.218 3.743 3.960 0.001 0.000 0.246 97 G C 0.428 175.400 174.900 0.120 0.000 0.984 97 G CA 0.183 45.339 45.100 0.093 0.000 0.633 97 G HN 0.562 nan 8.290 nan 0.000 0.525 98 I N 1.609 122.280 120.570 0.169 0.000 2.362 98 I HA 0.377 4.548 4.170 0.001 0.000 0.289 98 I C 0.121 176.291 176.117 0.089 0.000 0.994 98 I CA -0.732 60.674 61.300 0.178 0.000 1.158 98 I CB 1.501 39.684 38.000 0.304 0.000 1.315 98 I HN 0.076 nan 8.210 nan 0.000 0.451 99 E N 7.590 127.729 120.200 -0.100 0.000 2.313 99 E HA 0.203 4.554 4.350 0.001 0.000 0.272 99 E C -2.013 174.082 176.600 -0.842 0.000 1.038 99 E CA -1.711 54.397 56.400 -0.486 0.000 0.863 99 E CB 0.849 30.307 29.700 -0.404 0.000 1.060 99 E HN 0.349 nan 8.360 nan 0.000 0.402 100 P HA -0.026 nan 4.420 nan 0.000 0.238 100 P C -0.777 176.024 177.300 -0.831 0.000 1.714 100 P CA 0.565 62.606 63.100 -1.766 0.000 0.908 100 P CB -0.525 30.247 31.700 -1.547 0.000 1.893 101 M N -1.905 117.461 119.600 -0.391 0.000 2.501 101 M HA 0.444 4.925 4.480 0.001 0.000 0.293 101 M C 0.687 177.070 176.300 0.138 0.000 1.192 101 M CA -1.149 54.130 55.300 -0.035 0.000 0.886 101 M CB 1.465 34.002 32.600 -0.105 0.000 1.710 101 M HN -0.123 nan 8.290 nan 0.000 0.457 102 W N 1.530 122.822 121.300 -0.012 0.000 2.342 102 W HA -0.030 4.631 4.660 0.001 0.000 0.297 102 W C 0.903 177.364 176.519 -0.097 0.000 1.213 102 W CA 2.064 59.239 57.345 -0.283 0.000 1.251 102 W CB -1.344 27.811 29.460 -0.508 0.000 1.136 102 W HN 0.817 nan 8.180 nan 0.000 0.526 103 E N 0.717 121.048 120.200 0.218 0.000 2.333 103 E HA -0.174 4.176 4.350 0.001 0.000 0.198 103 E C 0.836 177.508 176.600 0.120 0.000 1.007 103 E CA 1.273 57.793 56.400 0.200 0.000 0.845 103 E CB -0.511 29.235 29.700 0.077 0.000 0.766 103 E HN 0.238 nan 8.360 nan 0.000 0.507 104 D N 0.673 121.129 120.400 0.094 0.000 2.458 104 D HA -0.101 4.540 4.640 0.001 0.000 0.243 104 D C 1.096 177.467 176.300 0.118 0.000 1.146 104 D CA 0.102 54.154 54.000 0.086 0.000 0.877 104 D CB 0.927 41.772 40.800 0.074 0.000 1.176 104 D HN -0.060 nan 8.370 nan 0.000 0.461 105 E N 3.261 123.518 120.200 0.095 0.000 2.164 105 E HA -0.256 4.094 4.350 0.001 0.000 0.206 105 E C 1.105 177.773 176.600 0.114 0.000 1.032 105 E CA 1.783 58.239 56.400 0.092 0.000 0.832 105 E CB 0.168 29.911 29.700 0.073 0.000 0.742 105 E HN 0.325 nan 8.360 nan 0.000 0.460 106 K N -0.229 120.254 120.400 0.138 0.000 2.459 106 K HA 0.079 4.399 4.320 0.001 0.000 0.193 106 K C 0.926 177.663 176.600 0.228 0.000 1.030 106 K CA 0.372 56.758 56.287 0.165 0.000 1.026 106 K CB 0.175 32.777 32.500 0.170 0.000 0.809 106 K HN 0.182 nan 8.250 nan 0.000 0.504 107 N N 0.615 119.467 118.700 0.254 0.000 2.460 107 N HA -0.040 4.700 4.740 0.001 0.000 0.193 107 N C 1.500 177.178 175.510 0.281 0.000 1.080 107 N CA 0.403 53.654 53.050 0.335 0.000 0.869 107 N CB 0.245 38.969 38.487 0.396 0.000 1.201 107 N HN 0.288 nan 8.380 nan 0.000 0.457 108 K N 1.328 121.846 120.400 0.195 0.000 2.103 108 K HA -0.057 4.263 4.320 0.001 0.000 0.207 108 K C 1.289 177.945 176.600 0.092 0.000 1.048 108 K CA 1.216 57.588 56.287 0.142 0.000 0.930 108 K CB -0.143 32.424 32.500 0.112 0.000 0.716 108 K HN -0.001 nan 8.250 nan 0.000 0.444 109 R N 0.951 121.504 120.500 0.089 0.000 2.310 109 R HA 0.138 4.478 4.340 0.001 0.000 0.202 109 R C 0.934 177.258 176.300 0.040 0.000 0.933 109 R CA 0.153 56.282 56.100 0.049 0.000 1.054 109 R CB 0.715 31.044 30.300 0.048 0.000 0.985 109 R HN 0.369 nan 8.270 nan 0.000 0.489 110 G N -0.877 107.957 108.800 0.056 0.000 2.857 110 G HA2 0.655 4.616 3.960 0.001 0.000 0.217 110 G HA3 0.655 4.616 3.960 0.001 0.000 0.217 110 G C -0.324 174.354 174.900 -0.370 0.000 1.357 110 G CA -0.102 44.993 45.100 -0.009 0.000 1.033 110 G HN 0.238 nan 8.290 nan 0.000 0.571 111 G N -1.331 107.081 108.800 -0.646 0.000 2.650 111 G HA2 0.615 4.576 3.960 0.001 0.000 0.310 111 G HA3 0.615 4.576 3.960 0.001 0.000 0.310 111 G C -1.456 172.634 174.900 -1.349 0.000 1.270 111 G CA -0.570 43.629 45.100 -1.502 0.000 0.810 111 G HN 0.901 nan 8.290 nan 0.000 0.493 112 R N -0.949 118.665 120.500 -1.477 0.000 2.604 112 R HA 0.371 4.712 4.340 0.001 0.000 0.281 112 R C -1.923 174.020 176.300 -0.594 0.000 1.020 112 R CA -0.940 54.755 56.100 -0.674 0.000 0.899 112 R CB 1.259 31.349 30.300 -0.349 0.000 1.205 112 R HN 0.508 nan 8.270 nan 0.000 0.450 113 W N 3.723 125.055 121.300 0.054 0.000 2.356 113 W HA 0.331 4.992 4.660 0.001 0.000 0.311 113 W C 0.107 176.757 176.519 0.219 0.000 1.328 113 W CA -0.533 56.934 57.345 0.204 0.000 1.251 113 W CB 0.912 30.536 29.460 0.273 0.000 1.280 113 W HN 0.168 nan 8.180 nan 0.000 0.524 114 L N 7.382 128.855 121.223 0.416 0.000 2.325 114 L HA 0.575 4.916 4.340 0.001 0.000 0.281 114 L C -0.424 176.633 176.870 0.312 0.000 1.004 114 L CA -0.964 54.069 54.840 0.322 0.000 0.823 114 L CB 0.946 43.117 42.059 0.187 0.000 1.236 114 L HN 0.480 nan 8.230 nan 0.000 0.415 115 I N 1.299 122.055 120.570 0.309 0.000 2.441 115 I HA 0.563 4.733 4.170 0.001 0.000 0.295 115 I C -0.454 175.794 176.117 0.218 0.000 0.994 115 I CA -0.384 61.062 61.300 0.243 0.000 1.144 115 I CB 2.124 40.256 38.000 0.220 0.000 1.314 115 I HN 0.390 nan 8.210 nan 0.000 0.445 116 T N 6.440 121.098 114.554 0.174 0.000 2.855 116 T HA 0.671 5.022 4.350 0.001 0.000 0.281 116 T C -0.419 174.364 174.700 0.138 0.000 1.007 116 T CA -0.463 61.725 62.100 0.147 0.000 1.009 116 T CB 1.879 70.814 68.868 0.112 0.000 0.983 116 T HN 0.402 nan 8.240 nan 0.000 0.455 117 L N 3.102 124.398 121.223 0.123 0.000 2.346 117 L HA 0.416 4.757 4.340 0.001 0.000 0.276 117 L C 0.384 177.291 176.870 0.062 0.000 1.006 117 L CA -0.805 54.094 54.840 0.098 0.000 0.817 117 L CB 1.495 43.614 42.059 0.101 0.000 1.272 117 L HN 0.531 nan 8.230 nan 0.000 0.421 118 N N 2.774 121.500 118.700 0.043 0.000 2.454 118 N HA 0.034 4.775 4.740 0.001 0.000 0.254 118 N C -0.401 175.121 175.510 0.020 0.000 1.228 118 N CA -0.140 52.927 53.050 0.029 0.000 0.900 118 N CB 0.692 39.191 38.487 0.020 0.000 1.089 118 N HN 0.329 nan 8.380 nan 0.000 0.449 119 K N 2.440 122.854 120.400 0.022 0.000 2.436 119 K HA 0.045 4.366 4.320 0.001 0.000 0.275 119 K C 0.239 176.844 176.600 0.009 0.000 0.999 119 K CA 0.297 56.595 56.287 0.017 0.000 0.980 119 K CB 0.501 33.013 32.500 0.020 0.000 0.919 119 K HN 0.503 nan 8.250 nan 0.000 0.484 120 Q N 1.566 121.368 119.800 0.005 0.000 2.387 120 Q HA 0.197 4.538 4.340 0.001 0.000 0.273 120 Q C 0.343 176.345 176.000 0.004 0.000 1.089 120 Q CA -0.680 55.122 55.803 -0.001 0.000 0.824 120 Q CB 1.943 30.672 28.738 -0.014 0.000 1.367 120 Q HN 0.329 nan 8.270 nan 0.000 0.443 121 Q N 0.404 120.206 119.800 0.003 0.000 2.141 121 Q HA 0.097 4.437 4.340 0.001 0.000 0.194 121 Q C 1.055 177.058 176.000 0.005 0.000 0.975 121 Q CA 1.139 56.945 55.803 0.006 0.000 0.834 121 Q CB 0.501 29.243 28.738 0.006 0.000 0.916 121 Q HN 0.375 nan 8.270 nan 0.000 0.484 122 R N 0.049 120.550 120.500 0.002 0.000 2.362 122 R HA 0.300 4.641 4.340 0.001 0.000 0.227 122 R C 0.037 176.337 176.300 -0.000 0.000 0.905 122 R CA 0.090 56.191 56.100 0.002 0.000 1.067 122 R CB 0.779 31.081 30.300 0.002 0.000 1.078 122 R HN 0.033 nan 8.270 nan 0.000 0.516 123 R N -0.184 120.313 120.500 -0.005 0.000 2.854 123 R HA 0.371 4.712 4.340 0.001 0.000 0.271 123 R C -0.287 176.006 176.300 -0.011 0.000 0.994 123 R CA -0.679 55.414 56.100 -0.012 0.000 0.945 123 R CB 1.958 32.241 30.300 -0.028 0.000 1.194 123 R HN -0.198 nan 8.270 nan 0.000 0.476 124 S N 0.703 116.397 115.700 -0.010 0.000 2.668 124 S HA 0.066 4.537 4.470 0.001 0.000 0.244 124 S C 0.054 174.648 174.600 -0.010 0.000 1.140 124 S CA -0.292 57.911 58.200 0.005 0.000 1.134 124 S CB 0.090 63.310 63.200 0.034 0.000 0.954 124 S HN 0.466 nan 8.310 nan 0.000 0.490 125 D N 1.370 121.716 120.400 -0.091 0.000 2.311 125 D HA -0.101 4.540 4.640 0.001 0.000 0.212 125 D C 1.824 177.998 176.300 -0.210 0.000 0.972 125 D CA 0.455 54.317 54.000 -0.231 0.000 0.887 125 D CB 0.117 40.640 40.800 -0.461 0.000 0.915 125 D HN 0.363 nan 8.370 nan 0.000 0.497 126 L N 1.499 122.691 121.223 -0.051 0.000 2.012 126 L HA -0.180 4.160 4.340 0.001 0.000 0.210 126 L C 1.463 178.486 176.870 0.255 0.000 1.073 126 L CA 1.862 56.760 54.840 0.097 0.000 0.748 126 L CB -0.432 41.688 42.059 0.101 0.000 0.891 126 L HN -0.162 nan 8.230 nan 0.000 0.431 127 D N -0.770 119.770 120.400 0.232 0.000 2.144 127 D HA -0.226 4.415 4.640 0.001 0.000 0.199 127 D C 2.246 178.757 176.300 0.352 0.000 0.984 127 D CA 1.294 55.496 54.000 0.337 0.000 0.834 127 D CB -0.195 40.762 40.800 0.263 0.000 0.955 127 D HN 0.405 nan 8.370 nan 0.000 0.465 128 R N -0.267 120.388 120.500 0.258 0.000 2.075 128 R HA -0.041 4.300 4.340 0.001 0.000 0.232 128 R C 2.345 178.898 176.300 0.422 0.000 1.126 128 R CA 0.786 57.048 56.100 0.271 0.000 0.963 128 R CB -0.261 30.152 30.300 0.188 0.000 0.858 128 R HN 0.167 nan 8.270 nan 0.000 0.435 129 F N -0.851 119.212 119.950 0.188 0.000 2.187 129 F HA -0.184 4.344 4.527 0.001 0.000 0.295 129 F C 2.348 178.332 175.800 0.307 0.000 1.091 129 F CA 0.184 58.303 58.000 0.198 0.000 1.308 129 F CB -0.252 38.861 39.000 0.189 0.000 1.030 129 F HN 0.250 nan 8.300 nan 0.000 0.487 130 W N 1.097 122.613 121.300 0.360 0.000 2.333 130 W HA -0.286 4.375 4.660 0.001 0.000 0.316 130 W C 2.231 178.869 176.519 0.197 0.000 1.215 130 W CA 1.005 58.518 57.345 0.281 0.000 1.278 130 W CB -0.428 29.209 29.460 0.295 0.000 1.154 130 W HN 0.052 nan 8.180 nan 0.000 0.486 131 L N 1.928 123.210 121.223 0.099 0.000 2.012 131 L HA -0.232 4.108 4.340 0.001 0.000 0.210 131 L C 2.314 179.047 176.870 -0.227 0.000 1.073 131 L CA 2.757 57.478 54.840 -0.199 0.000 0.748 131 L CB -1.487 40.522 42.059 -0.082 0.000 0.891 131 L HN -0.017 nan 8.230 nan 0.000 0.431 132 E N -0.779 119.396 120.200 -0.042 0.000 2.085 132 E HA -0.200 4.150 4.350 0.001 0.000 0.194 132 E C 2.013 178.569 176.600 -0.075 0.000 0.994 132 E CA 2.057 58.428 56.400 -0.048 0.000 0.801 132 E CB -0.459 29.261 29.700 0.034 0.000 0.743 132 E HN 0.591 nan 8.360 nan 0.000 0.453 133 T N 0.905 115.464 114.554 0.008 0.000 2.665 133 T HA -0.173 4.178 4.350 0.001 0.000 0.268 133 T C 1.859 176.347 174.700 -0.353 0.000 1.035 133 T CA 1.543 63.636 62.100 -0.012 0.000 1.151 133 T CB -0.323 68.638 68.868 0.155 0.000 0.862 133 T HN 0.136 nan 8.240 nan 0.000 0.438 134 L N 0.391 121.244 121.223 -0.617 0.000 2.017 134 L HA -0.047 4.294 4.340 0.001 0.000 0.208 134 L C 2.578 178.964 176.870 -0.806 0.000 1.073 134 L CA 1.126 55.482 54.840 -0.806 0.000 0.745 134 L CB -0.699 40.834 42.059 -0.877 0.000 0.894 134 L HN 0.252 nan 8.230 nan 0.000 0.432 135 L N -1.015 119.810 121.223 -0.662 0.000 2.079 135 L HA -0.294 4.047 4.340 0.001 0.000 0.210 135 L C 2.745 179.346 176.870 -0.448 0.000 1.081 135 L CA 1.247 55.753 54.840 -0.557 0.000 0.752 135 L CB -0.834 41.012 42.059 -0.355 0.000 0.896 135 L HN 0.448 nan 8.230 nan 0.000 0.433 136 C N -0.203 118.872 119.300 -0.375 0.000 2.425 136 C HA -0.129 4.331 4.460 0.001 0.000 0.277 136 C C 2.757 177.516 174.990 -0.385 0.000 1.280 136 C CA 0.515 59.297 59.018 -0.394 0.000 1.744 136 C CB -0.713 26.882 27.740 -0.242 0.000 1.989 136 C HN 0.416 nan 8.230 nan 0.000 0.491 137 L N 1.002 121.992 121.223 -0.388 0.000 2.049 137 L HA -0.037 4.304 4.340 0.001 0.000 0.203 137 L C 2.480 179.058 176.870 -0.487 0.000 1.074 137 L CA 1.699 56.292 54.840 -0.411 0.000 0.749 137 L CB -0.889 40.683 42.059 -0.812 0.000 0.907 137 L HN 0.399 nan 8.230 nan 0.000 0.439 138 I N -1.805 118.309 120.570 -0.760 0.000 2.394 138 I HA -0.011 4.160 4.170 0.001 0.000 0.251 138 I C 2.072 178.054 176.117 -0.224 0.000 1.136 138 I CA 1.578 62.531 61.300 -0.578 0.000 1.425 138 I CB -0.821 36.706 38.000 -0.789 0.000 1.079 138 I HN 0.094 nan 8.210 nan 0.000 0.425 139 G N 0.189 108.821 108.800 -0.281 0.000 2.985 139 G HA2 0.053 4.014 3.960 0.001 0.000 0.209 139 G HA3 0.053 4.014 3.960 0.001 0.000 0.209 139 G C 0.280 175.097 174.900 -0.138 0.000 1.165 139 G CA -0.096 44.894 45.100 -0.184 0.000 0.776 139 G HN 0.486 nan 8.290 nan 0.000 0.541 140 E N 0.066 120.200 120.200 -0.110 0.000 2.230 140 E HA -0.165 4.185 4.350 0.001 0.000 0.206 140 E C 0.970 177.470 176.600 -0.166 0.000 1.309 140 E CA 0.788 57.162 56.400 -0.044 0.000 0.697 140 E CB -2.025 27.697 29.700 0.036 0.000 1.146 140 E HN 0.427 nan 8.360 nan 0.000 0.363 141 S N -1.197 114.234 115.700 -0.449 0.000 2.607 141 S HA 0.049 4.520 4.470 0.001 0.000 0.224 141 S C 1.016 175.290 174.600 -0.544 0.000 0.969 141 S CA 0.220 58.074 58.200 -0.578 0.000 0.927 141 S CB -0.081 62.681 63.200 -0.729 0.000 0.772 141 S HN 0.356 nan 8.310 nan 0.000 0.533 142 F N 1.659 121.668 119.950 0.099 0.000 2.639 142 F HA 0.230 4.757 4.527 0.001 0.000 0.302 142 F C 0.750 176.706 175.800 0.260 0.000 1.097 142 F CA -0.589 57.544 58.000 0.221 0.000 1.294 142 F CB -0.120 39.012 39.000 0.221 0.000 1.027 142 F HN -0.055 nan 8.300 nan 0.000 0.550 143 D N 0.346 120.873 120.400 0.212 0.000 3.775 143 D HA -0.276 4.365 4.640 0.001 0.000 0.161 143 D C 0.680 176.984 176.300 0.007 0.000 1.031 143 D CA 1.520 55.568 54.000 0.079 0.000 1.081 143 D CB -0.803 40.030 40.800 0.055 0.000 0.557 143 D HN 0.084 nan 8.370 nan 0.000 0.607 144 D N -0.435 119.864 120.400 -0.168 0.000 2.178 144 D HA -0.091 4.550 4.640 0.001 0.000 0.201 144 D C 1.903 178.100 176.300 -0.172 0.000 0.980 144 D CA 1.114 54.969 54.000 -0.242 0.000 0.842 144 D CB -0.403 40.132 40.800 -0.442 0.000 0.948 144 D HN 0.466 nan 8.370 nan 0.000 0.472 145 Y N 0.427 120.728 120.300 0.002 0.000 2.616 145 Y HA -0.040 4.511 4.550 0.001 0.000 0.296 145 Y C 2.431 178.414 175.900 0.137 0.000 1.154 145 Y CA 0.039 58.163 58.100 0.039 0.000 1.325 145 Y CB 0.112 38.571 38.460 -0.001 0.000 1.007 145 Y HN -0.141 nan 8.280 nan 0.000 0.542 146 S N 0.039 115.935 115.700 0.327 0.000 2.440 146 S HA -0.181 4.290 4.470 0.001 0.000 0.238 146 S C 1.264 175.998 174.600 0.223 0.000 1.010 146 S CA 1.322 59.724 58.200 0.337 0.000 0.972 146 S CB -0.237 63.120 63.200 0.262 0.000 0.774 146 S HN 0.508 nan 8.310 nan 0.000 0.501 147 D N 1.209 121.700 120.400 0.152 0.000 2.219 147 D HA -0.047 4.594 4.640 0.001 0.000 0.205 147 D C 1.253 177.621 176.300 0.113 0.000 0.970 147 D CA 0.811 54.873 54.000 0.103 0.000 0.851 147 D CB -0.389 40.449 40.800 0.063 0.000 0.943 147 D HN 0.332 nan 8.370 nan 0.000 0.488 148 D N -0.478 120.009 120.400 0.144 0.000 2.312 148 D HA -0.029 4.611 4.640 0.001 0.000 0.211 148 D C 0.056 176.434 176.300 0.130 0.000 0.964 148 D CA 0.216 54.291 54.000 0.125 0.000 0.877 148 D CB 0.444 41.308 40.800 0.106 0.000 0.924 148 D HN -0.018 nan 8.370 nan 0.000 0.515 149 V N 1.068 121.070 119.914 0.148 0.000 2.479 149 V HA -0.056 4.065 4.120 0.001 0.000 0.281 149 V C 1.223 177.407 176.094 0.150 0.000 1.031 149 V CA -0.244 62.153 62.300 0.162 0.000 1.038 149 V CB 1.085 33.049 31.823 0.235 0.000 0.981 149 V HN 0.351 nan 8.190 nan 0.000 0.478 150 C N 3.608 123.001 119.300 0.155 0.000 2.505 150 C HA 0.530 4.990 4.460 0.001 0.000 0.279 150 C C 1.385 176.236 174.990 -0.231 0.000 1.316 150 C CA 0.624 59.721 59.018 0.131 0.000 1.720 150 C CB -0.846 27.132 27.740 0.396 0.000 2.050 150 C HN 1.116 nan 8.230 nan 0.000 0.493 151 G N -1.087 107.401 108.800 -0.521 0.000 2.325 151 G HA2 0.571 4.532 3.960 0.001 0.000 0.295 151 G HA3 0.571 4.532 3.960 0.001 0.000 0.295 151 G C -2.203 172.301 174.900 -0.660 0.000 1.274 151 G CA 0.272 44.761 45.100 -1.018 0.000 0.857 151 G HN 0.716 nan 8.290 nan 0.000 0.499 152 A N -1.355 121.190 122.820 -0.458 0.000 2.549 152 A HA 0.881 5.201 4.320 0.001 0.000 0.297 152 A C -1.252 176.531 177.584 0.332 0.000 1.061 152 A CA -0.506 51.556 52.037 0.041 0.000 0.690 152 A CB 1.981 21.073 19.000 0.153 0.000 1.287 152 A HN 1.712 nan 8.150 nan 0.000 0.402 153 V N 0.765 120.875 119.914 0.325 0.000 2.735 153 V HA 0.716 4.837 4.120 0.001 0.000 0.310 153 V C -0.649 175.468 176.094 0.039 0.000 1.061 153 V CA -0.695 61.726 62.300 0.201 0.000 0.913 153 V CB 1.757 33.631 31.823 0.085 0.000 1.005 153 V HN 1.055 nan 8.190 nan 0.000 0.428 154 V N 4.219 123.924 119.914 -0.348 0.000 2.444 154 V HA 0.570 4.690 4.120 0.001 0.000 0.294 154 V C -0.537 175.452 176.094 -0.175 0.000 1.022 154 V CA -0.425 61.649 62.300 -0.377 0.000 0.850 154 V CB 1.769 33.032 31.823 -0.935 0.000 0.992 154 V HN 1.030 nan 8.190 nan 0.000 0.426 155 N N 4.827 123.499 118.700 -0.048 0.000 2.425 155 N HA 0.529 5.269 4.740 0.001 0.000 0.268 155 N C -0.758 174.742 175.510 -0.017 0.000 0.991 155 N CA -0.450 52.582 53.050 -0.030 0.000 0.931 155 N CB 2.176 40.672 38.487 0.016 0.000 1.130 155 N HN 0.605 nan 8.380 nan 0.000 0.493 156 V N 2.841 122.738 119.914 -0.029 0.000 2.407 156 V HA 0.590 4.710 4.120 0.001 0.000 0.278 156 V C -0.650 175.450 176.094 0.010 0.000 1.037 156 V CA -0.178 62.122 62.300 0.000 0.000 0.900 156 V CB 0.438 32.266 31.823 0.008 0.000 0.983 156 V HN 0.627 nan 8.190 nan 0.000 0.459 157 R N 4.188 124.701 120.500 0.022 0.000 2.836 157 R HA 0.666 5.007 4.340 0.001 0.000 0.269 157 R C 0.814 177.131 176.300 0.027 0.000 1.010 157 R CA -0.156 55.958 56.100 0.024 0.000 0.930 157 R CB 1.648 31.963 30.300 0.026 0.000 1.218 157 R HN 0.753 nan 8.270 nan 0.000 0.473 158 A N 1.451 124.287 122.820 0.026 0.000 1.930 158 A HA -0.169 4.152 4.320 0.001 0.000 0.217 158 A C 1.645 179.244 177.584 0.025 0.000 1.175 158 A CA 1.536 53.587 52.037 0.025 0.000 0.627 158 A CB -0.247 18.767 19.000 0.023 0.000 0.815 158 A HN 0.600 nan 8.150 nan 0.000 0.443 159 K N -0.690 119.726 120.400 0.027 0.000 2.365 159 K HA 0.253 4.574 4.320 0.001 0.000 0.197 159 K C 0.747 177.366 176.600 0.031 0.000 1.042 159 K CA 1.218 57.522 56.287 0.027 0.000 0.987 159 K CB -0.328 32.188 32.500 0.026 0.000 0.779 159 K HN 0.641 nan 8.250 nan 0.000 0.484 160 G N 0.164 108.985 108.800 0.035 0.000 2.320 160 G HA2 0.238 4.198 3.960 0.001 0.000 0.296 160 G HA3 0.238 4.198 3.960 0.001 0.000 0.296 160 G C -2.177 172.752 174.900 0.048 0.000 1.306 160 G CA -0.749 44.377 45.100 0.043 0.000 0.836 160 G HN 0.066 nan 8.290 nan 0.000 0.517 161 D N 0.064 120.501 120.400 0.061 0.000 2.490 161 D HA 0.601 5.241 4.640 0.001 0.000 0.232 161 D C -0.656 175.704 176.300 0.100 0.000 1.053 161 D CA -0.337 53.703 54.000 0.068 0.000 0.914 161 D CB 2.354 43.194 40.800 0.066 0.000 1.431 161 D HN 0.452 nan 8.370 nan 0.000 0.483 162 K N 0.784 121.247 120.400 0.105 0.000 2.422 162 K HA 0.658 4.979 4.320 0.001 0.000 0.251 162 K C -0.675 176.034 176.600 0.182 0.000 0.933 162 K CA -0.689 55.691 56.287 0.154 0.000 0.798 162 K CB 2.455 35.044 32.500 0.148 0.000 1.238 162 K HN 0.306 nan 8.250 nan 0.000 0.428 163 I N 1.268 122.003 120.570 0.275 0.000 2.569 163 I HA 0.658 4.829 4.170 0.001 0.000 0.296 163 I C -0.709 175.665 176.117 0.428 0.000 1.028 163 I CA -0.972 60.549 61.300 0.368 0.000 1.082 163 I CB 2.119 40.420 38.000 0.501 0.000 1.264 163 I HN 0.729 nan 8.210 nan 0.000 0.429 164 A N 6.051 129.151 122.820 0.466 0.000 2.539 164 A HA 0.832 5.152 4.320 0.001 0.000 0.296 164 A C -1.131 176.730 177.584 0.461 0.000 1.073 164 A CA -0.498 51.841 52.037 0.504 0.000 0.700 164 A CB 1.505 20.849 19.000 0.574 0.000 1.296 164 A HN 0.643 nan 8.150 nan 0.000 0.405 165 I N 1.424 122.215 120.570 0.367 0.000 2.339 165 I HA 0.286 4.457 4.170 0.001 0.000 0.290 165 I C -1.062 175.340 176.117 0.475 0.000 0.994 165 I CA -0.328 61.120 61.300 0.247 0.000 1.191 165 I CB 1.213 39.143 38.000 -0.116 0.000 1.343 165 I HN 0.629 nan 8.210 nan 0.000 0.458 166 W N 5.438 126.803 121.300 0.108 0.000 2.338 166 W HA 0.429 5.090 4.660 0.001 0.000 0.307 166 W C 0.591 177.190 176.519 0.134 0.000 1.167 166 W CA -0.785 56.666 57.345 0.178 0.000 1.208 166 W CB 1.204 30.871 29.460 0.346 0.000 1.228 166 W HN 0.372 nan 8.180 nan 0.000 0.499 167 T N -1.399 113.343 114.554 0.314 0.000 2.924 167 T HA 0.307 4.657 4.350 0.001 0.000 0.291 167 T C 0.564 175.392 174.700 0.214 0.000 1.045 167 T CA -0.502 61.741 62.100 0.238 0.000 1.015 167 T CB 2.065 71.046 68.868 0.188 0.000 1.103 167 T HN 0.302 nan 8.240 nan 0.000 0.496 168 T N -0.302 114.357 114.554 0.176 0.000 3.043 168 T HA 0.144 4.494 4.350 0.001 0.000 0.263 168 T C 0.122 174.893 174.700 0.118 0.000 1.094 168 T CA 0.737 62.936 62.100 0.164 0.000 1.127 168 T CB -0.341 68.614 68.868 0.144 0.000 0.905 168 T HN 0.741 nan 8.240 nan 0.000 0.490 169 E N 0.043 120.297 120.200 0.091 0.000 2.361 169 E HA 0.273 4.624 4.350 0.001 0.000 0.270 169 E C 0.807 177.440 176.600 0.054 0.000 0.911 169 E CA -0.522 55.916 56.400 0.063 0.000 0.818 169 E CB 0.096 29.823 29.700 0.046 0.000 1.332 169 E HN 0.221 nan 8.360 nan 0.000 0.402 170 C N 3.686 123.041 119.300 0.093 0.000 2.449 170 C HA 0.131 4.592 4.460 0.001 0.000 0.283 170 C C 1.280 176.354 174.990 0.138 0.000 1.453 170 C CA 0.059 59.174 59.018 0.163 0.000 1.779 170 C CB -0.239 27.632 27.740 0.219 0.000 1.779 170 C HN 0.648 nan 8.230 nan 0.000 0.546 171 E N 1.088 121.331 120.200 0.071 0.000 2.442 171 E HA 0.026 4.377 4.350 0.001 0.000 0.195 171 E C -0.121 176.503 176.600 0.040 0.000 1.030 171 E CA 0.224 56.663 56.400 0.066 0.000 0.869 171 E CB -0.474 29.247 29.700 0.033 0.000 0.857 171 E HN 0.664 nan 8.360 nan 0.000 0.505 172 N N 2.226 120.917 118.700 -0.014 0.000 2.819 172 N HA 0.051 4.792 4.740 0.001 0.000 0.284 172 N C 0.905 176.293 175.510 -0.203 0.000 1.196 172 N CA 0.097 53.103 53.050 -0.074 0.000 1.114 172 N CB 0.168 38.615 38.487 -0.066 0.000 1.437 172 N HN 0.097 nan 8.380 nan 0.000 0.518 173 R N 0.453 120.879 120.500 -0.124 0.000 2.091 173 R HA -0.182 4.159 4.340 0.001 0.000 0.238 173 R C 1.683 177.748 176.300 -0.392 0.000 1.136 173 R CA 1.236 57.199 56.100 -0.228 0.000 0.959 173 R CB 0.080 30.436 30.300 0.093 0.000 0.856 173 R HN 0.331 nan 8.270 nan 0.000 0.437 174 E N 0.723 120.762 120.200 -0.269 0.000 2.046 174 E HA -0.082 4.268 4.350 0.001 0.000 0.190 174 E C 1.841 178.068 176.600 -0.622 0.000 0.982 174 E CA 1.563 57.774 56.400 -0.315 0.000 0.800 174 E CB -0.291 29.310 29.700 -0.165 0.000 0.756 174 E HN 0.270 nan 8.360 nan 0.000 0.449 175 A N 0.381 122.722 122.820 -0.799 0.000 1.873 175 A HA -0.215 4.106 4.320 0.001 0.000 0.218 175 A C 2.577 179.833 177.584 -0.546 0.000 1.193 175 A CA 2.174 53.627 52.037 -0.974 0.000 0.629 175 A CB -1.120 17.633 19.000 -0.412 0.000 0.826 175 A HN 0.212 nan 8.150 nan 0.000 0.447 176 V N -0.386 119.210 119.914 -0.529 0.000 2.295 176 V HA -0.231 3.890 4.120 0.001 0.000 0.246 176 V C 2.771 178.700 176.094 -0.275 0.000 1.049 176 V CA 2.499 64.481 62.300 -0.530 0.000 1.024 176 V CB -1.254 29.831 31.823 -1.231 0.000 0.648 176 V HN 0.650 nan 8.190 nan 0.000 0.447 177 T N -1.230 113.055 114.554 -0.448 0.000 2.720 177 T HA -0.253 4.097 4.350 0.001 0.000 0.268 177 T C 1.870 176.475 174.700 -0.159 0.000 1.037 177 T CA 1.822 63.802 62.100 -0.199 0.000 1.144 177 T CB -0.443 68.307 68.868 -0.197 0.000 0.864 177 T HN 0.585 nan 8.240 nan 0.000 0.444 178 H N 0.906 119.800 119.070 -0.293 0.000 2.293 178 H HA -0.029 4.527 4.556 0.001 0.000 0.300 178 H C 2.325 177.557 175.328 -0.160 0.000 1.082 178 H CA 1.587 57.520 56.048 -0.191 0.000 1.308 178 H CB -0.406 29.223 29.762 -0.220 0.000 1.375 178 H HN 0.318 nan 8.280 nan 0.000 0.495 179 I N 0.481 120.943 120.570 -0.179 0.000 2.091 179 I HA -0.262 3.908 4.170 0.001 0.000 0.239 179 I C 3.013 178.775 176.117 -0.592 0.000 1.061 179 I CA 1.448 62.437 61.300 -0.519 0.000 1.317 179 I CB -0.763 36.874 38.000 -0.606 0.000 1.031 179 I HN 0.343 nan 8.210 nan 0.000 0.401 180 G N 0.494 108.783 108.800 -0.851 0.000 2.529 180 G HA2 -0.371 3.590 3.960 0.001 0.000 0.219 180 G HA3 -0.371 3.590 3.960 0.001 0.000 0.219 180 G C 1.741 176.193 174.900 -0.748 0.000 1.177 180 G CA 1.345 45.500 45.100 -1.575 0.000 0.773 180 G HN 0.353 nan 8.290 nan 0.000 0.573 181 R N -0.134 120.075 120.500 -0.485 0.000 2.081 181 R HA -0.029 4.312 4.340 0.001 0.000 0.235 181 R C 2.612 178.790 176.300 -0.203 0.000 1.131 181 R CA 1.612 57.537 56.100 -0.292 0.000 0.960 181 R CB -0.368 29.799 30.300 -0.221 0.000 0.856 181 R HN 0.286 nan 8.270 nan 0.000 0.436 182 V N 0.381 120.199 119.914 -0.160 0.000 2.307 182 V HA -0.237 3.884 4.120 0.001 0.000 0.245 182 V C 2.080 178.245 176.094 0.120 0.000 1.045 182 V CA 1.757 64.054 62.300 -0.005 0.000 1.024 182 V CB -0.868 31.038 31.823 0.140 0.000 0.651 182 V HN 0.361 nan 8.190 nan 0.000 0.449 183 Y N 1.503 121.827 120.300 0.040 0.000 2.053 183 Y HA -0.327 4.223 4.550 0.001 0.000 0.277 183 Y C 2.646 178.461 175.900 -0.142 0.000 1.159 183 Y CA 2.226 60.319 58.100 -0.012 0.000 1.125 183 Y CB -0.628 37.763 38.460 -0.115 0.000 0.969 183 Y HN 0.190 nan 8.280 nan 0.000 0.492 184 K N -0.336 119.911 120.400 -0.255 0.000 2.089 184 K HA -0.258 4.063 4.320 0.001 0.000 0.210 184 K C 1.853 178.308 176.600 -0.242 0.000 1.048 184 K CA 2.191 58.289 56.287 -0.315 0.000 0.926 184 K CB -0.109 32.243 32.500 -0.246 0.000 0.714 184 K HN 0.215 nan 8.250 nan 0.000 0.448 185 E N -0.186 119.915 120.200 -0.164 0.000 2.158 185 E HA -0.019 4.332 4.350 0.001 0.000 0.191 185 E C 1.930 178.460 176.600 -0.117 0.000 0.982 185 E CA 0.600 56.928 56.400 -0.121 0.000 0.823 185 E CB 0.070 29.714 29.700 -0.093 0.000 0.766 185 E HN 0.142 nan 8.360 nan 0.000 0.468 186 R N 0.082 120.515 120.500 -0.111 0.000 2.115 186 R HA 0.026 4.367 4.340 0.001 0.000 0.230 186 R C 1.994 178.198 176.300 -0.159 0.000 1.111 186 R CA 0.664 56.703 56.100 -0.102 0.000 0.976 186 R CB -0.431 29.837 30.300 -0.053 0.000 0.870 186 R HN 0.272 nan 8.270 nan 0.000 0.445 187 L N -0.418 120.629 121.223 -0.294 0.000 2.552 187 L HA 0.078 4.419 4.340 0.001 0.000 0.227 187 L C 1.067 177.776 176.870 -0.268 0.000 1.146 187 L CA 0.644 55.211 54.840 -0.455 0.000 0.858 187 L CB -0.227 41.307 42.059 -0.874 0.000 0.969 187 L HN 0.356 nan 8.230 nan 0.000 0.451 188 G N 0.742 109.450 108.800 -0.153 0.000 2.160 188 G HA2 -0.276 3.684 3.960 0.001 0.000 0.251 188 G HA3 -0.276 3.684 3.960 0.001 0.000 0.251 188 G C 0.213 175.089 174.900 -0.040 0.000 1.008 188 G CA -0.162 44.902 45.100 -0.060 0.000 0.724 188 G HN 0.241 nan 8.290 nan 0.000 0.514 189 L N 1.120 122.288 121.223 -0.092 0.000 2.426 189 L HA 0.304 4.644 4.340 0.001 0.000 0.271 189 L C -1.172 175.681 176.870 -0.027 0.000 1.169 189 L CA -1.856 52.954 54.840 -0.050 0.000 0.836 189 L CB 0.256 42.256 42.059 -0.099 0.000 1.112 189 L HN -0.027 nan 8.230 nan 0.000 0.465 190 P HA -0.011 nan 4.420 nan 0.000 0.256 190 P C -2.117 175.179 177.300 -0.007 0.000 1.173 190 P CA -0.865 62.237 63.100 0.004 0.000 0.768 190 P CB 0.068 31.779 31.700 0.019 0.000 0.758 191 P HA -0.218 nan 4.420 nan 0.000 0.222 191 P C 1.050 178.347 177.300 -0.004 0.000 1.155 191 P CA 2.073 65.165 63.100 -0.013 0.000 0.890 191 P CB -0.070 31.625 31.700 -0.008 0.000 0.790 192 K N -1.704 118.699 120.400 0.006 0.000 2.444 192 K HA 0.121 4.441 4.320 0.001 0.000 0.193 192 K C 1.837 178.450 176.600 0.022 0.000 1.024 192 K CA -0.125 56.171 56.287 0.014 0.000 1.077 192 K CB -0.368 32.141 32.500 0.015 0.000 0.833 192 K HN 0.150 nan 8.250 nan 0.000 0.517 193 I N 0.672 121.254 120.570 0.021 0.000 2.361 193 I HA -0.203 3.968 4.170 0.001 0.000 0.251 193 I C -0.392 175.754 176.117 0.049 0.000 1.133 193 I CA 0.721 62.041 61.300 0.033 0.000 1.413 193 I CB 0.433 38.453 38.000 0.033 0.000 1.073 193 I HN -0.170 nan 8.210 nan 0.000 0.424 194 V N 1.889 121.836 119.914 0.055 0.000 3.699 194 V HA -0.221 3.900 4.120 0.001 0.000 0.464 194 V C -0.277 175.889 176.094 0.119 0.000 0.681 194 V CA 0.944 63.296 62.300 0.087 0.000 1.940 194 V CB -1.810 30.059 31.823 0.077 0.000 2.368 194 V HN 0.419 nan 8.190 nan 0.000 0.496 195 I N 2.070 122.739 120.570 0.165 0.000 2.562 195 I HA 1.034 5.204 4.170 0.001 0.000 0.301 195 I C 0.509 176.893 176.117 0.445 0.000 1.003 195 I CA 0.108 61.564 61.300 0.259 0.000 1.127 195 I CB 2.268 40.399 38.000 0.219 0.000 1.304 195 I HN 0.559 nan 8.210 nan 0.000 0.446 196 G N 3.697 112.748 108.800 0.418 0.000 2.473 196 G HA2 0.528 4.488 3.960 0.001 0.000 0.321 196 G HA3 0.528 4.488 3.960 0.001 0.000 0.321 196 G C -2.217 172.780 174.900 0.162 0.000 1.200 196 G CA -0.691 44.596 45.100 0.310 0.000 0.963 196 G HN 0.737 nan 8.290 nan 0.000 0.483 197 Y N 0.450 120.527 120.300 -0.371 0.000 2.364 197 Y HA 0.617 5.168 4.550 0.001 0.000 0.340 197 Y C -0.503 175.178 175.900 -0.365 0.000 0.975 197 Y CA -0.812 56.881 58.100 -0.679 0.000 1.089 197 Y CB 1.936 39.563 38.460 -1.390 0.000 1.192 197 Y HN 0.460 nan 8.280 nan 0.000 0.454 198 Q N 3.162 122.609 119.800 -0.587 0.000 2.353 198 Q HA 0.402 4.743 4.340 0.001 0.000 0.268 198 Q C -0.698 174.893 176.000 -0.683 0.000 1.045 198 Q CA -1.012 54.528 55.803 -0.438 0.000 0.811 198 Q CB 2.041 30.603 28.738 -0.294 0.000 1.305 198 Q HN 0.725 nan 8.270 nan 0.000 0.447 199 S N 0.563 116.007 115.700 -0.428 0.000 2.585 199 S HA 0.113 4.583 4.470 0.001 0.000 0.273 199 S C 0.263 174.591 174.600 -0.453 0.000 1.339 199 S CA -0.108 57.831 58.200 -0.434 0.000 1.028 199 S CB 0.475 63.549 63.200 -0.210 0.000 0.906 199 S HN 0.761 nan 8.310 nan 0.000 0.528 200 H N 1.963 120.804 119.070 -0.382 0.000 2.421 200 H HA 0.065 4.622 4.556 0.001 0.000 0.298 200 H C 1.860 176.891 175.328 -0.495 0.000 1.087 200 H CA 1.005 56.791 56.048 -0.436 0.000 1.330 200 H CB -0.191 29.338 29.762 -0.390 0.000 1.388 200 H HN 0.811 nan 8.280 nan 0.000 0.526 201 A N 1.912 124.560 122.820 -0.286 0.000 2.358 201 A HA -0.083 4.238 4.320 0.001 0.000 0.232 201 A C 0.961 178.372 177.584 -0.288 0.000 1.498 201 A CA 0.588 52.429 52.037 -0.326 0.000 1.400 201 A CB -0.636 18.226 19.000 -0.230 0.000 0.852 201 A HN 0.566 nan 8.150 nan 0.000 0.605 202 D N -0.676 119.541 120.400 -0.305 0.000 2.075 202 D HA 0.028 4.668 4.640 0.001 0.000 0.196 202 D C 0.782 176.927 176.300 -0.259 0.000 0.985 202 D CA 1.892 55.743 54.000 -0.248 0.000 0.834 202 D CB -0.234 40.434 40.800 -0.221 0.000 0.987 202 D HN 0.197 nan 8.370 nan 0.000 0.452 210 T N 0.848 115.386 114.554 -0.026 0.000 1.520 210 T HA 0.107 4.457 4.350 0.001 0.000 0.673 210 T C 0.556 175.233 174.700 -0.037 0.000 0.949 210 T CA 1.531 63.612 62.100 -0.031 0.000 3.556 210 T CB -1.330 67.517 68.868 -0.035 0.000 2.072 210 T HN 1.923 nan 8.240 nan 0.000 0.456 211 T N 3.250 117.786 114.554 -0.030 0.000 2.592 211 T HA -0.197 4.153 4.350 0.001 0.000 0.267 211 T C 1.250 175.920 174.700 -0.050 0.000 1.060 211 T CA 2.914 64.996 62.100 -0.030 0.000 1.167 211 T CB -0.489 68.370 68.868 -0.014 0.000 0.863 211 T HN 0.974 nan 8.240 nan 0.000 0.431 212 K N 1.137 121.499 120.400 -0.063 0.000 3.167 212 K HA -0.119 4.201 4.320 0.001 0.000 0.272 212 K C -0.824 175.714 176.600 -0.103 0.000 1.137 212 K CA 0.498 56.730 56.287 -0.091 0.000 0.800 212 K CB -2.043 30.396 32.500 -0.102 0.000 1.253 212 K HN 0.695 nan 8.250 nan 0.000 0.497 213 N N 1.064 119.717 118.700 -0.077 0.000 2.431 213 N HA 0.030 4.770 4.740 0.001 0.000 0.265 213 N C 1.030 176.459 175.510 -0.135 0.000 1.184 213 N CA -0.380 52.627 53.050 -0.072 0.000 0.943 213 N CB 0.655 39.139 38.487 -0.005 0.000 1.080 213 N HN 0.162 nan 8.380 nan 0.000 0.477 214 R N 1.858 122.237 120.500 -0.202 0.000 2.090 214 R HA 0.031 4.371 4.340 0.001 0.000 0.228 214 R C -0.213 175.614 176.300 -0.788 0.000 1.110 214 R CA 1.124 56.932 56.100 -0.486 0.000 0.973 214 R CB 0.102 30.084 30.300 -0.530 0.000 0.869 214 R HN 0.458 nan 8.270 nan 0.000 0.440 215 F N -0.801 119.095 119.950 -0.089 0.000 2.599 215 F HA 0.368 4.896 4.527 0.001 0.000 0.311 215 F C -0.077 175.767 175.800 0.072 0.000 1.076 215 F CA -1.357 56.617 58.000 -0.043 0.000 0.937 215 F CB 1.759 40.680 39.000 -0.132 0.000 1.282 215 F HN -0.322 nan 8.300 nan 0.000 0.460 216 V N 0.157 120.287 119.914 0.360 0.000 3.001 216 V HA 0.996 5.116 4.120 0.001 0.000 0.314 216 V C -0.965 175.362 176.094 0.389 0.000 1.099 216 V CA -0.923 61.608 62.300 0.384 0.000 0.989 216 V CB 1.576 33.525 31.823 0.211 0.000 1.040 216 V HN 0.908 nan 8.190 nan 0.000 0.434 217 V N 0.000 120.093 119.914 0.298 0.000 2.409 217 V HA 0.000 4.121 4.120 0.001 0.000 0.244 217 V CA 0.000 62.352 62.300 0.087 0.000 1.235 217 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556