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 2gez_1_G DATA FIRST_RESID 2 DATA SEQUENCE GGWSIALHGG AGDIPFSLPP ERRKPREEGL RHCLQIGVEA LKAQKPPLDV DATA SEQUENCE VELVVRELEN IEHFNAGIGS VLTNSGTVEM EASIMDGNTM KCGAVSGLST DATA SEQUENCE VLNPISLARL VMDKTPHIYL AFQGAQDFAK QQGVETVDSS HLITAENVER DATA SEQUENCE LKLAIEAN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.848 174.900 -0.087 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 G N -0.430 108.325 108.800 -0.075 0.000 2.657 3 G HA2 0.534 4.494 3.960 0.000 0.000 0.303 3 G HA3 0.534 4.494 3.960 0.000 0.000 0.303 3 G C -0.763 174.106 174.900 -0.052 0.000 1.457 3 G CA 0.096 45.094 45.100 -0.170 0.000 0.982 3 G HN 1.170 nan 8.290 nan 0.000 0.583 4 W N 1.855 123.152 121.300 -0.005 0.000 2.093 4 W HA 0.801 5.461 4.660 0.000 0.000 0.352 4 W C -0.131 176.384 176.519 -0.006 0.000 1.294 4 W CA -0.900 56.441 57.345 -0.006 0.000 1.290 4 W CB 0.688 30.144 29.460 -0.007 0.000 1.149 4 W HN 0.558 nan 8.180 nan 0.000 0.606 5 S N 2.471 118.383 115.700 0.353 0.000 2.541 5 S HA 0.655 5.125 4.470 0.000 0.000 0.271 5 S C -1.535 173.199 174.600 0.224 0.000 1.133 5 S CA -0.881 57.466 58.200 0.245 0.000 0.876 5 S CB 1.574 64.834 63.200 0.098 0.000 1.105 5 S HN 0.650 nan 8.310 nan 0.000 0.470 6 I N 1.503 122.181 120.570 0.180 0.000 2.722 6 I HA 0.847 5.017 4.170 0.000 0.000 0.295 6 I C -1.329 174.829 176.117 0.068 0.000 1.161 6 I CA -0.574 60.785 61.300 0.098 0.000 1.032 6 I CB 1.647 39.687 38.000 0.067 0.000 1.244 6 I HN 0.814 nan 8.210 nan 0.000 0.421 7 A N 6.666 129.511 122.820 0.041 0.000 2.454 7 A HA 0.886 5.207 4.320 0.000 0.000 0.302 7 A C -1.673 175.917 177.584 0.010 0.000 1.079 7 A CA -0.498 51.559 52.037 0.034 0.000 0.731 7 A CB 1.727 20.753 19.000 0.043 0.000 1.299 7 A HN 0.806 nan 8.150 nan 0.000 0.413 8 L N -0.860 120.364 121.223 0.003 0.000 2.409 8 L HA 1.007 5.347 4.340 0.000 0.000 0.255 8 L C -0.654 176.204 176.870 -0.020 0.000 1.027 8 L CA -0.711 54.094 54.840 -0.058 0.000 0.834 8 L CB 1.391 43.397 42.059 -0.088 0.000 1.426 8 L HN 1.049 nan 8.230 nan 0.000 0.411 9 H N -1.513 117.493 119.070 -0.108 0.000 2.977 9 H HA 0.849 5.405 4.556 0.000 0.000 0.350 9 H C -0.331 174.811 175.328 -0.309 0.000 1.238 9 H CA -0.662 55.291 56.048 -0.159 0.000 1.124 9 H CB 1.898 31.596 29.762 -0.106 0.000 1.866 9 H HN 0.914 nan 8.280 nan 0.000 0.550 10 G N -0.349 108.288 108.800 -0.272 0.000 4.543 10 G HA2 0.563 4.523 3.960 0.000 0.000 0.286 10 G HA3 0.563 4.523 3.960 0.000 0.000 0.286 10 G C -0.059 174.708 174.900 -0.222 0.000 1.112 10 G CA -0.131 44.532 45.100 -0.728 0.000 0.870 10 G HN 1.270 nan 8.290 nan 0.000 0.540 11 G N -0.892 107.982 108.800 0.123 0.000 2.770 11 G HA2 0.484 4.445 3.960 0.000 0.000 0.686 11 G HA3 0.484 4.445 3.960 0.000 0.000 0.686 11 G C -0.341 174.556 174.900 -0.004 0.000 1.180 11 G CA -0.282 44.860 45.100 0.069 0.000 0.767 11 G HN 1.382 nan 8.290 nan 0.000 0.646 12 A N 0.395 123.180 122.820 -0.057 0.000 2.325 12 A HA 1.197 5.517 4.320 0.000 0.000 0.333 12 A C 0.795 178.372 177.584 -0.011 0.000 1.155 12 A CA 0.464 52.472 52.037 -0.048 0.000 0.814 12 A CB 1.760 20.702 19.000 -0.096 0.000 1.206 12 A HN 2.775 nan 8.150 nan 0.000 0.482 13 G N -0.135 108.667 108.800 0.003 0.000 2.321 13 G HA2 0.394 4.355 3.960 0.000 0.000 0.296 13 G HA3 0.394 4.355 3.960 0.000 0.000 0.296 13 G C -1.708 173.195 174.900 0.005 0.000 1.287 13 G CA -0.328 44.776 45.100 0.007 0.000 0.846 13 G HN 0.659 nan 8.290 nan 0.000 0.508 14 D N 0.719 121.117 120.400 -0.003 0.000 2.508 14 D HA 0.314 4.954 4.640 0.000 0.000 0.224 14 D C 0.424 176.718 176.300 -0.010 0.000 1.171 14 D CA -0.178 53.809 54.000 -0.022 0.000 1.006 14 D CB -0.599 40.180 40.800 -0.035 0.000 1.073 14 D HN 0.366 nan 8.370 nan 0.000 0.513 15 I N 4.795 125.372 120.570 0.011 0.000 2.291 15 I HA 0.213 4.383 4.170 0.000 0.000 0.292 15 I C -1.551 174.589 176.117 0.039 0.000 1.064 15 I CA -1.820 59.504 61.300 0.041 0.000 1.269 15 I CB 0.708 38.755 38.000 0.078 0.000 1.418 15 I HN 0.171 nan 8.210 nan 0.000 0.485 16 P HA 0.020 nan 4.420 nan 0.000 0.267 16 P C 0.653 178.041 177.300 0.146 0.000 1.205 16 P CA -0.129 62.974 63.100 0.005 0.000 0.765 16 P CB 0.483 32.187 31.700 0.006 0.000 0.828 17 F N 1.199 121.153 119.950 0.008 0.000 2.176 17 F HA -0.182 4.345 4.527 0.000 0.000 0.301 17 F C 2.000 177.803 175.800 0.005 0.000 1.071 17 F CA 1.726 59.730 58.000 0.007 0.000 1.289 17 F CB -1.706 37.297 39.000 0.006 0.000 1.028 17 F HN 0.289 nan 8.300 nan 0.000 0.494 18 S N 0.072 115.888 115.700 0.194 0.000 2.667 18 S HA 0.253 4.723 4.470 0.000 0.000 0.251 18 S C 0.193 174.834 174.600 0.068 0.000 1.075 18 S CA -0.533 57.731 58.200 0.106 0.000 1.130 18 S CB -0.858 62.390 63.200 0.080 0.000 0.795 18 S HN 0.103 nan 8.310 nan 0.000 0.462 19 L N 4.108 125.376 121.223 0.074 0.000 2.534 19 L HA 0.277 4.617 4.340 0.000 0.000 0.271 19 L C -2.069 174.815 176.870 0.024 0.000 1.178 19 L CA -1.386 53.481 54.840 0.045 0.000 0.907 19 L CB -0.157 41.933 42.059 0.052 0.000 1.164 19 L HN 0.132 nan 8.230 nan 0.000 0.482 20 P HA 0.123 nan 4.420 nan 0.000 0.270 20 P C -2.364 174.927 177.300 -0.014 0.000 1.223 20 P CA -1.217 61.882 63.100 -0.001 0.000 0.785 20 P CB -0.009 31.688 31.700 -0.006 0.000 0.923 21 P HA -0.178 nan 4.420 nan 0.000 0.215 21 P C 1.409 178.680 177.300 -0.048 0.000 1.153 21 P CA 1.595 64.680 63.100 -0.026 0.000 0.853 21 P CB -0.216 31.473 31.700 -0.019 0.000 0.788 22 E N 0.001 120.171 120.200 -0.049 0.000 2.472 22 E HA -0.156 4.194 4.350 0.000 0.000 0.200 22 E C 1.533 178.061 176.600 -0.119 0.000 1.046 22 E CA 0.981 57.339 56.400 -0.071 0.000 0.871 22 E CB -0.400 29.272 29.700 -0.046 0.000 0.806 22 E HN 0.313 nan 8.360 nan 0.000 0.533 23 R N -0.013 120.424 120.500 -0.106 0.000 2.287 23 R HA 0.225 4.565 4.340 0.000 0.000 0.197 23 R C 2.336 178.552 176.300 -0.139 0.000 0.900 23 R CA 0.167 56.182 56.100 -0.142 0.000 1.052 23 R CB 0.170 30.428 30.300 -0.071 0.000 1.117 23 R HN 0.065 nan 8.270 nan 0.000 0.568 24 R N 1.561 122.013 120.500 -0.081 0.000 2.052 24 R HA -0.048 4.293 4.340 0.000 0.000 0.226 24 R C 1.641 177.904 176.300 -0.060 0.000 1.145 24 R CA 1.436 57.509 56.100 -0.045 0.000 0.952 24 R CB 0.159 30.452 30.300 -0.012 0.000 0.847 24 R HN -0.160 nan 8.270 nan 0.000 0.431 25 K N 0.113 120.472 120.400 -0.069 0.000 2.032 25 K HA -0.072 4.248 4.320 0.000 0.000 0.209 25 K C -0.979 175.566 176.600 -0.092 0.000 1.048 25 K CA 1.694 57.945 56.287 -0.059 0.000 0.927 25 K CB -0.926 31.546 32.500 -0.047 0.000 0.712 25 K HN 0.252 nan 8.250 nan 0.000 0.441 26 P HA -0.146 nan 4.420 nan 0.000 0.219 26 P C 0.666 177.831 177.300 -0.224 0.000 1.146 26 P CA 1.367 64.316 63.100 -0.252 0.000 0.808 26 P CB 0.127 31.455 31.700 -0.621 0.000 0.779 27 R N -0.557 119.801 120.500 -0.236 0.000 2.080 27 R HA -0.009 4.332 4.340 0.000 0.000 0.222 27 R C 2.224 178.607 176.300 0.138 0.000 1.107 27 R CA 0.917 56.940 56.100 -0.128 0.000 0.980 27 R CB -0.389 29.878 30.300 -0.056 0.000 0.879 27 R HN 0.264 nan 8.270 nan 0.000 0.439 28 E N 0.388 120.634 120.200 0.076 0.000 2.110 28 E HA -0.229 4.121 4.350 0.000 0.000 0.193 28 E C 1.741 178.401 176.600 0.100 0.000 0.988 28 E CA 1.191 57.649 56.400 0.096 0.000 0.804 28 E CB 0.140 29.871 29.700 0.052 0.000 0.745 28 E HN 0.153 nan 8.360 nan 0.000 0.458 29 E N 0.100 120.342 120.200 0.069 0.000 2.107 29 E HA -0.078 4.272 4.350 0.000 0.000 0.191 29 E C 1.925 178.605 176.600 0.134 0.000 0.982 29 E CA 1.302 57.750 56.400 0.079 0.000 0.809 29 E CB -0.468 29.254 29.700 0.036 0.000 0.756 29 E HN 0.224 nan 8.360 nan 0.000 0.459 30 G N 1.062 109.953 108.800 0.152 0.000 2.459 30 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 30 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 30 G C 1.592 176.683 174.900 0.318 0.000 1.183 30 G CA 1.051 46.307 45.100 0.260 0.000 0.776 30 G HN 0.321 nan 8.290 nan 0.000 0.552 31 L N -0.161 121.246 121.223 0.307 0.000 2.083 31 L HA -0.035 4.305 4.340 0.000 0.000 0.209 31 L C 2.922 179.869 176.870 0.129 0.000 1.083 31 L CA 1.301 56.255 54.840 0.191 0.000 0.752 31 L CB -0.349 41.804 42.059 0.157 0.000 0.899 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 R N -0.394 120.185 120.500 0.132 0.000 2.066 32 R HA -0.229 4.111 4.340 0.000 0.000 0.232 32 R C 2.491 178.852 176.300 0.101 0.000 1.131 32 R CA 1.786 57.946 56.100 0.099 0.000 0.955 32 R CB -0.323 30.032 30.300 0.092 0.000 0.851 32 R HN 0.373 nan 8.270 nan 0.000 0.432 33 H N -0.475 118.629 119.070 0.056 0.000 2.387 33 H HA -0.123 4.433 4.556 0.000 0.000 0.299 33 H C 1.763 177.113 175.328 0.037 0.000 1.099 33 H CA 2.309 58.384 56.048 0.044 0.000 1.315 33 H CB -0.313 29.478 29.762 0.049 0.000 1.380 33 H HN 0.293 nan 8.280 nan 0.000 0.513 34 C N -0.363 118.940 119.300 0.005 0.000 2.475 34 C HA 0.019 4.479 4.460 0.000 0.000 0.279 34 C C 2.758 177.698 174.990 -0.082 0.000 1.322 34 C CA 0.447 59.429 59.018 -0.059 0.000 1.734 34 C CB -1.079 26.698 27.740 0.061 0.000 2.005 34 C HN 0.633 nan 8.230 nan 0.000 0.495 35 L N 1.369 122.573 121.223 -0.032 0.000 2.043 35 L HA -0.238 4.102 4.340 0.000 0.000 0.212 35 L C 2.640 179.480 176.870 -0.050 0.000 1.075 35 L CA 2.043 56.869 54.840 -0.024 0.000 0.752 35 L CB -0.858 41.209 42.059 0.013 0.000 0.891 35 L HN 0.445 nan 8.230 nan 0.000 0.432 36 Q N -1.032 118.723 119.800 -0.075 0.000 2.119 36 Q HA -0.202 4.139 4.340 0.000 0.000 0.201 36 Q C 2.143 178.062 176.000 -0.135 0.000 0.972 36 Q CA 1.567 57.318 55.803 -0.086 0.000 0.847 36 Q CB -0.014 28.675 28.738 -0.082 0.000 0.903 36 Q HN 0.530 nan 8.270 nan 0.000 0.433 37 I N 0.371 120.814 120.570 -0.211 0.000 2.252 37 I HA -0.141 4.030 4.170 0.000 0.000 0.245 37 I C 2.325 178.352 176.117 -0.150 0.000 1.102 37 I CA 1.494 62.672 61.300 -0.203 0.000 1.385 37 I CB -1.513 36.330 38.000 -0.262 0.000 1.064 37 I HN 0.337 nan 8.210 nan 0.000 0.414 38 G N 0.374 109.094 108.800 -0.133 0.000 2.394 38 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 38 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 38 G C 1.855 176.644 174.900 -0.184 0.000 1.165 38 G CA 0.696 45.716 45.100 -0.133 0.000 0.784 38 G HN 0.233 nan 8.290 nan 0.000 0.535 39 V N 0.833 120.664 119.914 -0.140 0.000 2.255 39 V HA -0.189 3.931 4.120 0.000 0.000 0.247 39 V C 2.667 178.605 176.094 -0.260 0.000 1.051 39 V CA 2.416 64.621 62.300 -0.158 0.000 1.018 39 V CB -0.414 31.419 31.823 0.018 0.000 0.641 39 V HN 0.470 nan 8.190 nan 0.000 0.445 40 E N 0.397 120.496 120.200 -0.169 0.000 2.058 40 E HA -0.229 4.122 4.350 0.000 0.000 0.194 40 E C 2.149 178.619 176.600 -0.217 0.000 0.997 40 E CA 1.743 58.048 56.400 -0.159 0.000 0.801 40 E CB -0.518 29.119 29.700 -0.104 0.000 0.746 40 E HN 0.538 nan 8.360 nan 0.000 0.450 41 A N 0.250 122.940 122.820 -0.216 0.000 1.883 41 A HA -0.190 4.131 4.320 0.000 0.000 0.217 41 A C 2.301 179.699 177.584 -0.310 0.000 1.186 41 A CA 1.688 53.597 52.037 -0.214 0.000 0.624 41 A CB -0.845 18.052 19.000 -0.172 0.000 0.822 41 A HN 0.337 nan 8.150 nan 0.000 0.444 42 L N -0.878 120.051 121.223 -0.491 0.000 2.056 42 L HA -0.188 4.153 4.340 0.000 0.000 0.207 42 L C 2.595 178.880 176.870 -0.974 0.000 1.078 42 L CA 1.663 56.047 54.840 -0.760 0.000 0.749 42 L CB -0.395 40.958 42.059 -1.177 0.000 0.901 42 L HN 0.341 nan 8.230 nan 0.000 0.433 43 K N 0.097 119.843 120.400 -1.091 0.000 2.074 43 K HA -0.187 4.133 4.320 0.000 0.000 0.209 43 K C 1.917 178.368 176.600 -0.247 0.000 1.048 43 K CA 1.569 57.480 56.287 -0.626 0.000 0.926 43 K CB -0.292 32.058 32.500 -0.250 0.000 0.713 43 K HN 0.306 nan 8.250 nan 0.000 0.444 44 A N 0.593 123.279 122.820 -0.224 0.000 2.239 44 A HA -0.096 4.224 4.320 0.000 0.000 0.209 44 A C 0.484 178.004 177.584 -0.107 0.000 1.171 44 A CA 0.372 52.337 52.037 -0.121 0.000 0.768 44 A CB -0.297 18.640 19.000 -0.105 0.000 0.790 44 A HN 0.448 nan 8.150 nan 0.000 0.478 45 Q N -0.863 118.847 119.800 -0.150 0.000 2.475 45 Q HA -0.171 4.169 4.340 0.000 0.000 0.280 45 Q C -0.587 175.366 176.000 -0.078 0.000 1.234 45 Q CA 0.566 56.314 55.803 -0.092 0.000 0.873 45 Q CB -0.880 27.844 28.738 -0.023 0.000 1.256 45 Q HN 0.633 nan 8.270 nan 0.000 0.475 46 K N 0.538 120.874 120.400 -0.106 0.000 2.319 46 K HA 0.190 4.511 4.320 0.000 0.000 0.265 46 K C -2.254 174.304 176.600 -0.068 0.000 1.000 46 K CA -1.132 55.107 56.287 -0.080 0.000 0.943 46 K CB -0.041 32.405 32.500 -0.090 0.000 0.950 46 K HN 0.036 nan 8.250 nan 0.000 0.485 47 P HA 0.072 nan 4.420 nan 0.000 0.268 47 P C -2.001 175.275 177.300 -0.040 0.000 1.205 47 P CA -1.168 61.912 63.100 -0.032 0.000 0.771 47 P CB 0.105 31.793 31.700 -0.022 0.000 0.858 48 P HA -0.225 nan 4.420 nan 0.000 0.218 48 P C 1.452 178.736 177.300 -0.027 0.000 1.154 48 P CA 1.032 64.115 63.100 -0.028 0.000 0.872 48 P CB -0.144 31.551 31.700 -0.008 0.000 0.790 49 L N -0.062 121.148 121.223 -0.021 0.000 2.017 49 L HA -0.182 4.158 4.340 0.000 0.000 0.208 49 L C 1.640 178.496 176.870 -0.024 0.000 1.073 49 L CA 2.097 56.926 54.840 -0.018 0.000 0.745 49 L CB -1.405 40.647 42.059 -0.011 0.000 0.894 49 L HN -0.101 nan 8.230 nan 0.000 0.432 50 D N -0.887 119.496 120.400 -0.028 0.000 2.144 50 D HA -0.157 4.483 4.640 0.000 0.000 0.199 50 D C 2.329 178.603 176.300 -0.044 0.000 0.984 50 D CA 1.592 55.572 54.000 -0.033 0.000 0.834 50 D CB -0.257 40.522 40.800 -0.035 0.000 0.955 50 D HN 0.299 nan 8.370 nan 0.000 0.465 51 V N 1.414 121.294 119.914 -0.056 0.000 2.295 51 V HA -0.208 3.912 4.120 0.000 0.000 0.246 51 V C 2.793 178.852 176.094 -0.060 0.000 1.049 51 V CA 1.712 63.969 62.300 -0.072 0.000 1.024 51 V CB -0.638 31.129 31.823 -0.092 0.000 0.648 51 V HN 0.178 nan 8.190 nan 0.000 0.447 52 V N -0.917 118.968 119.914 -0.048 0.000 2.515 52 V HA -0.222 3.899 4.120 0.000 0.000 0.250 52 V C 2.219 178.287 176.094 -0.043 0.000 1.058 52 V CA 2.311 64.584 62.300 -0.046 0.000 1.064 52 V CB -0.693 31.107 31.823 -0.038 0.000 0.675 52 V HN 0.678 nan 8.190 nan 0.000 0.461 53 E N 0.323 120.502 120.200 -0.034 0.000 2.028 53 E HA -0.243 4.107 4.350 0.000 0.000 0.191 53 E C 2.146 178.730 176.600 -0.027 0.000 0.988 53 E CA 1.669 58.053 56.400 -0.026 0.000 0.799 53 E CB -0.272 29.418 29.700 -0.018 0.000 0.755 53 E HN 0.506 nan 8.360 nan 0.000 0.447 54 L N 0.806 122.010 121.223 -0.032 0.000 2.021 54 L HA -0.192 4.148 4.340 0.000 0.000 0.215 54 L C 2.368 179.220 176.870 -0.030 0.000 1.074 54 L CA 1.588 56.410 54.840 -0.031 0.000 0.760 54 L CB -0.709 41.323 42.059 -0.045 0.000 0.889 54 L HN 0.129 nan 8.230 nan 0.000 0.433 55 V N -1.592 118.296 119.914 -0.045 0.000 2.427 55 V HA -0.219 3.901 4.120 0.000 0.000 0.248 55 V C 2.461 178.531 176.094 -0.039 0.000 1.051 55 V CA 1.399 63.670 62.300 -0.047 0.000 1.048 55 V CB -0.145 31.639 31.823 -0.065 0.000 0.666 55 V HN 0.327 nan 8.190 nan 0.000 0.456 56 V N -0.287 119.598 119.914 -0.048 0.000 2.427 56 V HA -0.211 3.909 4.120 0.000 0.000 0.248 56 V C 2.563 178.648 176.094 -0.014 0.000 1.051 56 V CA 1.776 64.046 62.300 -0.050 0.000 1.048 56 V CB -0.715 31.072 31.823 -0.060 0.000 0.666 56 V HN 0.473 nan 8.190 nan 0.000 0.456 57 R N -0.212 120.286 120.500 -0.004 0.000 2.083 57 R HA -0.164 4.176 4.340 0.000 0.000 0.237 57 R C 2.346 178.670 176.300 0.038 0.000 1.137 57 R CA 1.585 57.694 56.100 0.014 0.000 0.951 57 R CB -0.266 30.040 30.300 0.010 0.000 0.851 57 R HN 0.489 nan 8.270 nan 0.000 0.434 58 E N 0.676 120.907 120.200 0.052 0.000 2.107 58 E HA -0.122 4.228 4.350 0.000 0.000 0.191 58 E C 2.151 178.827 176.600 0.126 0.000 0.982 58 E CA 0.790 57.254 56.400 0.107 0.000 0.809 58 E CB -0.084 29.708 29.700 0.154 0.000 0.756 58 E HN 0.352 nan 8.360 nan 0.000 0.459 59 L N 0.903 122.183 121.223 0.094 0.000 2.046 59 L HA -0.203 4.137 4.340 0.000 0.000 0.208 59 L C 2.354 179.309 176.870 0.142 0.000 1.077 59 L CA 1.236 56.148 54.840 0.120 0.000 0.747 59 L CB -0.325 41.725 42.059 -0.015 0.000 0.896 59 L HN 0.118 nan 8.230 nan 0.000 0.432 60 E N 0.041 120.287 120.200 0.077 0.000 2.038 60 E HA -0.226 4.124 4.350 0.000 0.000 0.195 60 E C 1.793 178.433 176.600 0.067 0.000 1.000 60 E CA 1.399 57.839 56.400 0.068 0.000 0.803 60 E CB -0.157 29.567 29.700 0.039 0.000 0.750 60 E HN 0.437 nan 8.360 nan 0.000 0.448 61 N N 0.475 119.210 118.700 0.059 0.000 2.443 61 N HA -0.062 4.678 4.740 0.000 0.000 0.184 61 N C 0.198 175.712 175.510 0.008 0.000 1.037 61 N CA 0.647 53.718 53.050 0.036 0.000 0.896 61 N CB -0.086 38.424 38.487 0.039 0.000 0.959 61 N HN 0.141 nan 8.380 nan 0.000 0.442 62 I N 1.555 122.153 120.570 0.047 0.000 2.379 62 I HA -0.041 4.129 4.170 0.000 0.000 0.290 62 I C 1.630 177.690 176.117 -0.096 0.000 1.063 62 I CA -0.140 61.156 61.300 -0.006 0.000 1.351 62 I CB 0.864 38.932 38.000 0.114 0.000 1.410 62 I HN 0.188 nan 8.210 nan 0.000 0.505 63 E N 5.663 125.700 120.200 -0.272 0.000 2.409 63 E HA -0.201 4.149 4.350 0.000 0.000 0.198 63 E C 0.727 177.110 176.600 -0.362 0.000 1.024 63 E CA 1.114 57.317 56.400 -0.328 0.000 0.861 63 E CB 0.065 29.520 29.700 -0.408 0.000 0.788 63 E HN 0.660 nan 8.360 nan 0.000 0.521 64 H N -0.650 118.276 119.070 -0.240 0.000 2.539 64 H HA 0.175 4.731 4.556 0.000 0.000 0.269 64 H C -0.486 174.630 175.328 -0.353 0.000 0.980 64 H CA 0.193 56.036 56.048 -0.342 0.000 1.152 64 H CB 0.034 29.493 29.762 -0.505 0.000 1.407 64 H HN 0.117 nan 8.280 nan 0.000 0.564 65 F N 0.953 120.954 119.950 0.085 0.000 2.508 65 F HA 0.183 4.710 4.527 0.000 0.000 0.325 65 F C 0.943 176.765 175.800 0.037 0.000 1.090 65 F CA -1.855 56.185 58.000 0.065 0.000 0.945 65 F CB 0.952 39.987 39.000 0.060 0.000 1.156 65 F HN -0.134 nan 8.300 nan 0.000 0.463 66 N N 2.588 121.444 118.700 0.260 0.000 2.971 66 N HA 0.453 5.194 4.740 0.000 0.000 0.294 66 N C -1.194 174.378 175.510 0.104 0.000 1.210 66 N CA 0.236 53.370 53.050 0.141 0.000 1.157 66 N CB -0.355 38.203 38.487 0.118 0.000 1.450 66 N HN 0.720 nan 8.380 nan 0.000 0.527 67 A N 0.237 123.113 122.820 0.093 0.000 2.586 67 A HA 0.589 4.909 4.320 0.000 0.000 0.296 67 A C 0.737 178.354 177.584 0.054 0.000 1.040 67 A CA -0.348 51.727 52.037 0.062 0.000 0.701 67 A CB 0.232 19.264 19.000 0.054 0.000 1.277 67 A HN 0.778 nan 8.150 nan 0.000 0.413 68 G N 0.862 109.683 108.800 0.036 0.000 2.672 68 G HA2 -0.171 3.789 3.960 0.000 0.000 0.324 68 G HA3 -0.171 3.789 3.960 0.000 0.000 0.324 68 G C 0.700 175.616 174.900 0.026 0.000 1.286 68 G CA 0.470 45.589 45.100 0.031 0.000 1.004 68 G HN 2.089 nan 8.290 nan 0.000 0.548 69 I N 2.830 123.411 120.570 0.019 0.000 2.517 69 I HA 0.415 4.585 4.170 0.000 0.000 0.285 69 I C 1.527 177.623 176.117 -0.035 0.000 1.106 69 I CA 1.923 63.215 61.300 -0.015 0.000 1.402 69 I CB -0.158 37.822 38.000 -0.033 0.000 1.399 69 I HN 2.130 nan 8.210 nan 0.000 0.535 70 G N 4.463 113.240 108.800 -0.039 0.000 2.192 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 70 G C 0.420 175.330 174.900 0.016 0.000 0.999 70 G CA 0.091 45.173 45.100 -0.029 0.000 0.659 70 G HN 0.630 nan 8.290 nan 0.000 0.503 71 S N 0.691 116.404 115.700 0.023 0.000 2.561 71 S HA 0.377 4.847 4.470 0.000 0.000 0.294 71 S C 1.302 175.919 174.600 0.029 0.000 1.294 71 S CA 0.211 58.431 58.200 0.033 0.000 1.055 71 S CB 1.044 64.259 63.200 0.026 0.000 0.819 71 S HN 1.561 nan 8.310 nan 0.000 0.503 72 V N 2.942 122.879 119.914 0.037 0.000 3.441 72 V HA 0.485 4.605 4.120 0.000 0.000 0.300 72 V C 0.107 176.220 176.094 0.031 0.000 1.091 72 V CA -0.584 61.737 62.300 0.034 0.000 1.099 72 V CB -0.040 31.807 31.823 0.040 0.000 1.138 72 V HN 0.678 nan 8.190 nan 0.000 0.471 73 L N 1.114 122.355 121.223 0.030 0.000 2.330 73 L HA 0.563 4.903 4.340 0.000 0.000 0.271 73 L C 0.754 177.645 176.870 0.034 0.000 1.013 73 L CA -0.528 54.330 54.840 0.030 0.000 0.816 73 L CB 2.114 44.187 42.059 0.024 0.000 1.287 73 L HN 1.031 nan 8.230 nan 0.000 0.435 74 T N -2.919 111.659 114.554 0.040 0.000 2.698 74 T HA -0.030 4.320 4.350 0.000 0.000 0.295 74 T C 1.054 175.774 174.700 0.034 0.000 1.007 74 T CA -0.356 61.770 62.100 0.044 0.000 0.980 74 T CB 0.471 69.371 68.868 0.054 0.000 1.036 74 T HN 0.737 nan 8.240 nan 0.000 0.526 75 N N -0.115 118.603 118.700 0.031 0.000 2.430 75 N HA -0.141 4.599 4.740 0.000 0.000 0.186 75 N C 1.327 176.851 175.510 0.023 0.000 1.032 75 N CA 0.940 54.004 53.050 0.024 0.000 0.893 75 N CB -0.242 38.257 38.487 0.021 0.000 0.957 75 N HN 0.550 nan 8.380 nan 0.000 0.442 76 S N -0.785 114.931 115.700 0.027 0.000 2.575 76 S HA 0.208 4.679 4.470 0.000 0.000 0.215 76 S C 0.974 175.588 174.600 0.024 0.000 0.966 76 S CA 0.473 58.688 58.200 0.025 0.000 0.911 76 S CB 0.184 63.401 63.200 0.029 0.000 0.780 76 S HN 0.638 nan 8.310 nan 0.000 0.514 77 G N 2.550 111.365 108.800 0.025 0.000 2.160 77 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 77 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 77 G C 0.214 175.129 174.900 0.025 0.000 1.008 77 G CA 0.572 45.685 45.100 0.022 0.000 0.724 77 G HN 0.678 nan 8.290 nan 0.000 0.514 78 T N -3.106 111.468 114.554 0.033 0.000 2.948 78 T HA 0.750 5.101 4.350 0.000 0.000 0.285 78 T C -0.114 174.609 174.700 0.038 0.000 1.019 78 T CA -0.523 61.599 62.100 0.037 0.000 1.013 78 T CB 2.806 71.703 68.868 0.048 0.000 1.117 78 T HN 0.759 nan 8.240 nan 0.000 0.533 79 V N 1.560 121.496 119.914 0.036 0.000 2.398 79 V HA 0.485 4.605 4.120 0.000 0.000 0.286 79 V C -0.289 175.821 176.094 0.026 0.000 1.026 79 V CA -0.598 61.720 62.300 0.029 0.000 0.868 79 V CB 0.998 32.834 31.823 0.022 0.000 0.982 79 V HN 0.969 nan 8.190 nan 0.000 0.443 80 E N 5.330 125.543 120.200 0.021 0.000 2.316 80 E HA 0.501 4.851 4.350 0.000 0.000 0.254 80 E C -1.101 175.481 176.600 -0.031 0.000 0.902 80 E CA -0.374 56.017 56.400 -0.015 0.000 0.801 80 E CB 2.013 31.734 29.700 0.036 0.000 1.270 80 E HN 0.614 nan 8.360 nan 0.000 0.414 81 M N 2.244 121.812 119.600 -0.053 0.000 2.423 81 M HA 0.378 4.859 4.480 0.000 0.000 0.335 81 M C -0.231 176.045 176.300 -0.040 0.000 1.177 81 M CA -0.284 54.999 55.300 -0.028 0.000 1.038 81 M CB 1.417 34.010 32.600 -0.012 0.000 1.641 81 M HN 0.329 nan 8.290 nan 0.000 0.455 82 E N 0.877 121.071 120.200 -0.010 0.000 2.393 82 E HA 0.901 5.251 4.350 0.000 0.000 0.273 82 E C -1.543 175.056 176.600 -0.002 0.000 0.918 82 E CA -1.281 55.120 56.400 0.001 0.000 0.773 82 E CB 2.301 32.015 29.700 0.023 0.000 1.275 82 E HN 0.694 nan 8.360 nan 0.000 0.451 83 A N 0.915 123.728 122.820 -0.013 0.000 2.610 83 A HA 0.816 5.136 4.320 0.000 0.000 0.291 83 A C -1.292 176.254 177.584 -0.064 0.000 1.086 83 A CA -0.409 51.611 52.037 -0.027 0.000 0.677 83 A CB 1.931 20.925 19.000 -0.011 0.000 1.278 83 A HN 0.832 nan 8.150 nan 0.000 0.414 84 S N -0.198 115.463 115.700 -0.064 0.000 2.537 84 S HA 0.797 5.267 4.470 0.000 0.000 0.271 84 S C -1.109 173.458 174.600 -0.054 0.000 1.148 84 S CA -0.434 57.713 58.200 -0.088 0.000 0.868 84 S CB 1.232 64.355 63.200 -0.129 0.000 1.115 84 S HN 1.909 nan 8.310 nan 0.000 0.461 85 I N 2.162 122.704 120.570 -0.048 0.000 2.827 85 I HA 0.730 4.901 4.170 0.000 0.000 0.298 85 I C -1.832 174.269 176.117 -0.027 0.000 1.235 85 I CA -0.999 60.283 61.300 -0.030 0.000 1.021 85 I CB 2.152 40.141 38.000 -0.018 0.000 1.259 85 I HN 1.029 nan 8.210 nan 0.000 0.427 86 M N 5.828 125.416 119.600 -0.020 0.000 2.365 86 M HA 0.365 4.845 4.480 0.000 0.000 0.287 86 M C -2.430 173.864 176.300 -0.010 0.000 1.154 86 M CA -0.454 54.837 55.300 -0.016 0.000 0.941 86 M CB 1.996 34.585 32.600 -0.018 0.000 1.704 86 M HN 0.611 nan 8.290 nan 0.000 0.479 87 D N 2.129 122.526 120.400 -0.006 0.000 2.256 87 D HA 0.559 5.199 4.640 0.000 0.000 0.240 87 D C 0.836 177.136 176.300 -0.001 0.000 1.062 87 D CA 0.013 54.011 54.000 -0.003 0.000 0.832 87 D CB 1.867 42.666 40.800 -0.002 0.000 1.135 87 D HN 0.690 nan 8.370 nan 0.000 0.484 88 G N 3.126 111.926 108.800 0.001 0.000 2.551 88 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 88 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 88 G C 1.230 176.132 174.900 0.004 0.000 1.137 88 G CA -0.101 45.001 45.100 0.003 0.000 0.798 88 G HN 0.630 nan 8.290 nan 0.000 0.536 89 N N 0.377 119.080 118.700 0.004 0.000 2.331 89 N HA -0.106 4.634 4.740 0.000 0.000 0.180 89 N C 2.084 177.596 175.510 0.004 0.000 1.019 89 N CA 1.610 54.663 53.050 0.005 0.000 0.881 89 N CB 0.195 38.686 38.487 0.006 0.000 0.972 89 N HN 0.411 nan 8.380 nan 0.000 0.435 90 T N -2.826 111.730 114.554 0.003 0.000 2.971 90 T HA 0.188 4.538 4.350 0.000 0.000 0.252 90 T C 0.937 175.639 174.700 0.002 0.000 1.022 90 T CA -0.134 61.968 62.100 0.002 0.000 0.980 90 T CB 0.405 69.274 68.868 0.002 0.000 1.044 90 T HN 0.028 nan 8.240 nan 0.000 0.501 91 M N -0.090 119.511 119.600 0.002 0.000 2.856 91 M HA -0.143 4.337 4.480 0.000 0.000 0.189 91 M C -0.261 176.039 176.300 0.001 0.000 0.612 91 M CA 0.772 56.072 55.300 0.001 0.000 0.673 91 M CB -2.390 30.211 32.600 0.002 0.000 2.440 91 M HN 0.459 nan 8.290 nan 0.000 0.437 92 K N 0.115 120.516 120.400 0.000 0.000 2.350 92 K HA 0.407 4.727 4.320 0.000 0.000 0.279 92 K C 0.131 176.729 176.600 -0.002 0.000 1.027 92 K CA 0.058 56.345 56.287 0.001 0.000 0.969 92 K CB 1.093 33.594 32.500 0.002 0.000 0.954 92 K HN 0.351 nan 8.250 nan 0.000 0.474 93 C N 0.940 120.239 119.300 -0.001 0.000 2.889 93 C HA 0.799 5.259 4.460 0.000 0.000 0.307 93 C C 0.187 175.174 174.990 -0.005 0.000 1.251 93 C CA -0.792 58.220 59.018 -0.010 0.000 1.593 93 C CB 1.704 29.436 27.740 -0.015 0.000 2.104 93 C HN 0.944 nan 8.230 nan 0.000 0.476 94 G N 0.264 109.053 108.800 -0.018 0.000 2.753 94 G HA2 0.855 4.815 3.960 0.000 0.000 0.297 94 G HA3 0.855 4.815 3.960 0.000 0.000 0.297 94 G C -1.516 173.355 174.900 -0.048 0.000 1.430 94 G CA 0.100 45.196 45.100 -0.006 0.000 1.040 94 G HN 1.337 nan 8.290 nan 0.000 0.530 95 A N 0.260 123.054 122.820 -0.044 0.000 2.606 95 A HA 0.968 5.289 4.320 0.000 0.000 0.293 95 A C -0.686 176.952 177.584 0.091 0.000 1.082 95 A CA -0.233 51.723 52.037 -0.134 0.000 0.685 95 A CB 1.758 20.424 19.000 -0.557 0.000 1.284 95 A HN 2.265 nan 8.150 nan 0.000 0.408 96 V N -1.803 118.171 119.914 0.100 0.000 3.078 96 V HA 0.994 5.114 4.120 0.000 0.000 0.311 96 V C -0.317 175.912 176.094 0.226 0.000 1.138 96 V CA -0.546 61.886 62.300 0.219 0.000 1.007 96 V CB 1.512 33.404 31.823 0.116 0.000 1.045 96 V HN 1.113 nan 8.190 nan 0.000 0.432 97 S N 0.259 116.046 115.700 0.145 0.000 2.579 97 S HA 0.826 5.296 4.470 0.000 0.000 0.272 97 S C 0.462 174.789 174.600 -0.455 0.000 1.141 97 S CA 0.157 58.328 58.200 -0.049 0.000 0.843 97 S CB 1.532 64.793 63.200 0.103 0.000 1.122 97 S HN 2.618 nan 8.310 nan 0.000 0.468 98 G N 1.297 109.669 108.800 -0.715 0.000 2.273 98 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 98 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 98 G C -0.276 174.318 174.900 -0.510 0.000 1.047 98 G CA 0.133 44.525 45.100 -1.180 0.000 0.869 98 G HN 0.511 nan 8.290 nan 0.000 0.502 99 L N 0.218 121.292 121.223 -0.249 0.000 2.326 99 L HA 0.516 4.856 4.340 0.000 0.000 0.278 99 L C 1.512 178.344 176.870 -0.065 0.000 1.092 99 L CA 0.157 54.930 54.840 -0.112 0.000 0.810 99 L CB 1.521 43.546 42.059 -0.056 0.000 1.153 99 L HN 0.351 nan 8.230 nan 0.000 0.439 100 S N -1.914 113.770 115.700 -0.028 0.000 2.619 100 S HA -0.015 4.455 4.470 0.000 0.000 0.238 100 S C 1.141 175.748 174.600 0.011 0.000 1.068 100 S CA 0.353 58.553 58.200 0.000 0.000 0.926 100 S CB 0.395 63.605 63.200 0.017 0.000 0.864 100 S HN 0.744 nan 8.310 nan 0.000 0.493 101 T N -0.301 114.258 114.554 0.007 0.000 3.003 101 T HA 0.365 4.715 4.350 0.000 0.000 0.261 101 T C 0.327 175.029 174.700 0.004 0.000 1.003 101 T CA 0.324 62.430 62.100 0.009 0.000 0.917 101 T CB 0.088 68.959 68.868 0.005 0.000 1.084 101 T HN 0.450 nan 8.240 nan 0.000 0.522 102 V N 2.575 122.490 119.914 0.001 0.000 2.406 102 V HA 0.530 4.650 4.120 0.000 0.000 0.272 102 V C 1.331 177.429 176.094 0.007 0.000 1.043 102 V CA -0.811 61.488 62.300 -0.002 0.000 0.915 102 V CB 0.847 32.667 31.823 -0.005 0.000 0.988 102 V HN 0.322 nan 8.190 nan 0.000 0.466 103 L N 5.652 126.879 121.223 0.007 0.000 2.017 103 L HA 0.105 4.445 4.340 0.000 0.000 0.208 103 L C 1.145 178.026 176.870 0.019 0.000 1.073 103 L CA 1.867 56.719 54.840 0.020 0.000 0.745 103 L CB -0.237 41.831 42.059 0.014 0.000 0.894 103 L HN 0.916 nan 8.230 nan 0.000 0.432 104 N N -0.891 117.815 118.700 0.010 0.000 2.851 104 N HA 0.215 4.955 4.740 0.000 0.000 0.248 104 N C -2.179 173.337 175.510 0.010 0.000 1.221 104 N CA -1.056 52.000 53.050 0.011 0.000 0.847 104 N CB 1.122 39.613 38.487 0.007 0.000 1.150 104 N HN -0.016 nan 8.380 nan 0.000 0.507 105 P HA -0.207 nan 4.420 nan 0.000 0.216 105 P C 1.429 178.741 177.300 0.019 0.000 1.154 105 P CA 0.670 63.779 63.100 0.016 0.000 0.865 105 P CB 0.320 32.026 31.700 0.009 0.000 0.789 106 I N -0.605 119.971 120.570 0.009 0.000 2.194 106 I HA -0.267 3.903 4.170 0.000 0.000 0.246 106 I C 1.898 178.024 176.117 0.016 0.000 1.093 106 I CA 1.839 63.142 61.300 0.005 0.000 1.355 106 I CB -0.772 37.223 38.000 -0.008 0.000 1.046 106 I HN -0.158 nan 8.210 nan 0.000 0.413 107 S N 0.010 115.718 115.700 0.015 0.000 2.423 107 S HA -0.123 4.347 4.470 0.000 0.000 0.231 107 S C 1.810 176.434 174.600 0.041 0.000 1.014 107 S CA 1.270 59.481 58.200 0.018 0.000 0.965 107 S CB -0.462 62.741 63.200 0.005 0.000 0.785 107 S HN 0.451 nan 8.310 nan 0.000 0.495 108 L N 1.680 122.935 121.223 0.053 0.000 2.072 108 L HA 0.090 4.430 4.340 0.000 0.000 0.205 108 L C 2.378 179.351 176.870 0.171 0.000 1.079 108 L CA 1.502 56.408 54.840 0.110 0.000 0.752 108 L CB -0.852 41.270 42.059 0.106 0.000 0.906 108 L HN 0.248 nan 8.230 nan 0.000 0.436 109 A N -0.348 122.535 122.820 0.104 0.000 1.908 109 A HA -0.280 4.040 4.320 0.000 0.000 0.218 109 A C 2.393 180.023 177.584 0.078 0.000 1.181 109 A CA 1.856 53.942 52.037 0.082 0.000 0.627 109 A CB -0.620 18.397 19.000 0.028 0.000 0.818 109 A HN 0.452 nan 8.150 nan 0.000 0.445 110 R N 0.236 120.774 120.500 0.064 0.000 2.091 110 R HA -0.067 4.273 4.340 0.000 0.000 0.238 110 R C 1.816 178.173 176.300 0.094 0.000 1.136 110 R CA 1.893 58.026 56.100 0.056 0.000 0.959 110 R CB -0.960 29.360 30.300 0.034 0.000 0.856 110 R HN 0.511 nan 8.270 nan 0.000 0.437 111 L N -0.341 120.972 121.223 0.150 0.000 2.131 111 L HA -0.134 4.206 4.340 0.000 0.000 0.210 111 L C 2.259 179.338 176.870 0.348 0.000 1.092 111 L CA 0.880 55.870 54.840 0.250 0.000 0.759 111 L CB -0.382 41.819 42.059 0.237 0.000 0.903 111 L HN 0.060 nan 8.230 nan 0.000 0.435 112 V N -0.481 119.577 119.914 0.240 0.000 2.307 112 V HA -0.333 3.787 4.120 0.000 0.000 0.245 112 V C 2.438 178.531 176.094 -0.001 0.000 1.045 112 V CA 1.853 64.136 62.300 -0.029 0.000 1.024 112 V CB -0.386 31.407 31.823 -0.048 0.000 0.651 112 V HN 0.439 nan 8.190 nan 0.000 0.449 113 M N 0.002 119.625 119.600 0.038 0.000 2.088 113 M HA -0.264 4.216 4.480 0.000 0.000 0.256 113 M C 1.810 178.125 176.300 0.026 0.000 1.071 113 M CA 2.450 57.766 55.300 0.026 0.000 1.097 113 M CB -0.305 32.311 32.600 0.027 0.000 1.315 113 M HN 0.336 nan 8.290 nan 0.000 0.406 114 D N -0.446 119.985 120.400 0.052 0.000 2.216 114 D HA -0.009 4.631 4.640 0.000 0.000 0.208 114 D C 1.515 177.847 176.300 0.052 0.000 0.960 114 D CA 0.976 55.003 54.000 0.046 0.000 0.861 114 D CB 0.078 40.908 40.800 0.050 0.000 0.985 114 D HN 0.371 nan 8.370 nan 0.000 0.493 115 K N -0.257 120.201 120.400 0.097 0.000 2.358 115 K HA 0.189 4.509 4.320 0.000 0.000 0.200 115 K C 0.205 176.847 176.600 0.070 0.000 1.030 115 K CA 0.136 56.494 56.287 0.119 0.000 1.097 115 K CB 1.833 34.467 32.500 0.223 0.000 0.862 115 K HN -0.066 nan 8.250 nan 0.000 0.534 116 T N 1.696 116.236 114.554 -0.024 0.000 2.906 116 T HA 0.247 4.597 4.350 0.000 0.000 0.295 116 T C -2.473 172.119 174.700 -0.180 0.000 1.061 116 T CA -1.301 60.711 62.100 -0.146 0.000 1.000 116 T CB 2.352 71.040 68.868 -0.299 0.000 1.103 116 T HN -0.135 nan 8.240 nan 0.000 0.486 117 P HA 0.156 nan 4.420 nan 0.000 0.255 117 P C -0.216 176.881 177.300 -0.340 0.000 1.301 117 P CA 0.186 63.088 63.100 -0.330 0.000 0.817 117 P CB 0.163 31.633 31.700 -0.383 0.000 1.259 118 H N -0.969 118.067 119.070 -0.057 0.000 2.737 118 H HA 0.360 4.916 4.556 0.000 0.000 0.358 118 H C 1.363 176.675 175.328 -0.026 0.000 1.187 118 H CA -0.804 55.220 56.048 -0.040 0.000 1.221 118 H CB 1.741 31.466 29.762 -0.062 0.000 1.799 118 H HN -0.187 nan 8.280 nan 0.000 0.568 119 I N -0.661 120.005 120.570 0.160 0.000 3.081 119 I HA 0.029 4.200 4.170 0.000 0.000 0.274 119 I C -0.029 176.181 176.117 0.155 0.000 1.178 119 I CA 0.587 61.951 61.300 0.106 0.000 1.460 119 I CB 0.603 38.652 38.000 0.082 0.000 1.137 119 I HN 0.317 nan 8.210 nan 0.000 0.443 120 Y N 2.349 122.647 120.300 -0.004 0.000 2.332 120 Y HA 0.547 5.098 4.550 0.001 0.000 0.325 120 Y C -1.267 174.601 175.900 -0.053 0.000 1.054 120 Y CA -1.087 56.998 58.100 -0.024 0.000 1.119 120 Y CB 1.238 39.689 38.460 -0.015 0.000 1.168 120 Y HN -0.195 nan 8.280 nan 0.000 0.439 121 L N 5.210 126.525 121.223 0.153 0.000 2.319 121 L HA 0.994 5.334 4.340 0.000 0.000 0.267 121 L C -0.637 176.216 176.870 -0.028 0.000 1.011 121 L CA -0.997 53.819 54.840 -0.041 0.000 0.818 121 L CB 2.031 44.069 42.059 -0.036 0.000 1.316 121 L HN 0.669 nan 8.230 nan 0.000 0.432 122 A N 0.973 123.747 122.820 -0.078 0.000 2.572 122 A HA 0.822 5.142 4.320 0.000 0.000 0.295 122 A C -0.632 176.999 177.584 0.078 0.000 1.072 122 A CA -0.476 51.533 52.037 -0.046 0.000 0.691 122 A CB 0.904 19.865 19.000 -0.065 0.000 1.291 122 A HN 0.619 nan 8.150 nan 0.000 0.404 123 F N -0.889 119.059 119.950 -0.003 0.000 1.897 123 F HA -0.378 4.149 4.527 0.000 0.000 0.219 123 F C 2.180 177.989 175.800 0.014 0.000 0.336 123 F CA 2.139 60.142 58.000 0.004 0.000 0.735 123 F CB -0.969 38.023 39.000 -0.014 0.000 2.719 123 F HN 0.763 nan 8.300 nan 0.000 0.502 124 Q N 1.032 120.967 119.800 0.224 0.000 2.135 124 Q HA -0.028 4.313 4.340 0.000 0.000 0.204 124 Q C 2.112 178.169 176.000 0.094 0.000 0.981 124 Q CA 2.308 58.185 55.803 0.124 0.000 0.856 124 Q CB -1.022 27.774 28.738 0.097 0.000 0.902 124 Q HN 0.682 nan 8.270 nan 0.000 0.425 125 G N -0.311 108.543 108.800 0.091 0.000 2.402 125 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 125 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 125 G C 1.476 176.443 174.900 0.111 0.000 1.162 125 G CA 0.939 46.086 45.100 0.078 0.000 0.777 125 G HN 0.535 nan 8.290 nan 0.000 0.539 126 A N -0.070 122.808 122.820 0.097 0.000 1.933 126 A HA -0.051 4.269 4.320 0.000 0.000 0.218 126 A C 2.367 180.039 177.584 0.146 0.000 1.175 126 A CA 1.767 53.889 52.037 0.142 0.000 0.628 126 A CB -0.292 18.754 19.000 0.077 0.000 0.814 126 A HN 0.335 nan 8.150 nan 0.000 0.444 127 Q N -0.013 119.840 119.800 0.088 0.000 2.119 127 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 127 Q C 1.380 177.421 176.000 0.069 0.000 0.972 127 Q CA 1.451 57.292 55.803 0.063 0.000 0.847 127 Q CB -0.370 28.394 28.738 0.044 0.000 0.903 127 Q HN 0.644 nan 8.270 nan 0.000 0.433 128 D N 0.103 120.560 120.400 0.094 0.000 2.097 128 D HA -0.143 4.497 4.640 0.000 0.000 0.195 128 D C 1.695 178.066 176.300 0.119 0.000 0.989 128 D CA 0.742 54.797 54.000 0.091 0.000 0.827 128 D CB -0.337 40.522 40.800 0.098 0.000 0.966 128 D HN 0.153 nan 8.370 nan 0.000 0.456 129 F N 1.961 121.923 119.950 0.022 0.000 2.134 129 F HA -0.112 4.415 4.527 0.000 0.000 0.299 129 F C 2.223 178.033 175.800 0.017 0.000 1.097 129 F CA 1.277 59.291 58.000 0.024 0.000 1.264 129 F CB -0.425 38.596 39.000 0.035 0.000 1.001 129 F HN -0.080 nan 8.300 nan 0.000 0.479 130 A N 0.220 122.978 122.820 -0.103 0.000 1.917 130 A HA -0.298 4.023 4.320 0.000 0.000 0.219 130 A C 2.357 179.832 177.584 -0.181 0.000 1.182 130 A CA 2.172 54.099 52.037 -0.183 0.000 0.633 130 A CB -0.923 18.047 19.000 -0.049 0.000 0.819 130 A HN 0.489 nan 8.150 nan 0.000 0.448 131 K N -0.648 119.694 120.400 -0.097 0.000 2.025 131 K HA -0.187 4.134 4.320 0.000 0.000 0.207 131 K C 2.299 178.843 176.600 -0.093 0.000 1.049 131 K CA 1.572 57.815 56.287 -0.072 0.000 0.933 131 K CB -0.191 32.293 32.500 -0.026 0.000 0.714 131 K HN 0.666 nan 8.250 nan 0.000 0.438 132 Q N 0.021 119.764 119.800 -0.096 0.000 2.135 132 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 132 Q C 2.041 177.952 176.000 -0.148 0.000 0.981 132 Q CA 1.185 56.939 55.803 -0.082 0.000 0.856 132 Q CB -0.021 28.703 28.738 -0.023 0.000 0.902 132 Q HN 0.227 nan 8.270 nan 0.000 0.425 133 Q N -0.375 119.251 119.800 -0.290 0.000 2.364 133 Q HA -0.018 4.322 4.340 0.000 0.000 0.207 133 Q C 1.066 176.958 176.000 -0.180 0.000 0.970 133 Q CA 1.105 56.725 55.803 -0.305 0.000 0.888 133 Q CB 0.015 28.430 28.738 -0.539 0.000 0.951 133 Q HN 0.608 nan 8.270 nan 0.000 0.469 134 G N 1.087 109.802 108.800 -0.142 0.000 2.221 134 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 134 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 134 G C 0.415 175.263 174.900 -0.088 0.000 1.041 134 G CA 0.453 45.497 45.100 -0.094 0.000 0.807 134 G HN 0.349 nan 8.290 nan 0.000 0.502 135 V N -3.187 116.665 119.914 -0.105 0.000 3.133 135 V HA 0.592 4.712 4.120 0.000 0.000 0.305 135 V C 0.798 176.857 176.094 -0.058 0.000 1.084 135 V CA -1.009 61.243 62.300 -0.079 0.000 1.089 135 V CB 1.221 32.993 31.823 -0.085 0.000 1.073 135 V HN 0.333 nan 8.190 nan 0.000 0.477 136 E N 2.220 122.392 120.200 -0.045 0.000 2.383 136 E HA 0.191 4.541 4.350 0.000 0.000 0.257 136 E C 0.044 176.622 176.600 -0.037 0.000 1.079 136 E CA 0.358 56.734 56.400 -0.041 0.000 0.934 136 E CB 0.408 30.088 29.700 -0.034 0.000 0.978 136 E HN 0.964 nan 8.360 nan 0.000 0.462 137 T N -0.070 114.460 114.554 -0.041 0.000 2.770 137 T HA 0.454 4.805 4.350 0.000 0.000 0.283 137 T C 0.253 174.925 174.700 -0.048 0.000 0.988 137 T CA -1.046 61.033 62.100 -0.035 0.000 0.957 137 T CB 1.025 69.875 68.868 -0.030 0.000 0.930 137 T HN 0.196 nan 8.240 nan 0.000 0.443 138 V N 0.748 120.632 119.914 -0.050 0.000 3.295 138 V HA 0.676 4.796 4.120 0.000 0.000 0.308 138 V C 0.128 176.202 176.094 -0.034 0.000 1.068 138 V CA -0.985 61.266 62.300 -0.082 0.000 1.062 138 V CB 1.036 32.781 31.823 -0.131 0.000 1.162 138 V HN 1.014 nan 8.190 nan 0.000 0.456 139 D N 0.313 120.696 120.400 -0.028 0.000 2.340 139 D HA 0.242 4.882 4.640 0.000 0.000 0.251 139 D C 0.893 177.220 176.300 0.045 0.000 1.080 139 D CA 0.023 54.027 54.000 0.007 0.000 0.971 139 D CB 1.776 42.578 40.800 0.003 0.000 1.137 139 D HN 0.508 nan 8.370 nan 0.000 0.475 140 S N 0.044 115.769 115.700 0.041 0.000 2.428 140 S HA -0.138 4.333 4.470 0.000 0.000 0.230 140 S C 1.890 176.522 174.600 0.054 0.000 1.014 140 S CA 1.245 59.473 58.200 0.046 0.000 0.957 140 S CB -0.480 62.740 63.200 0.033 0.000 0.784 140 S HN 0.591 nan 8.310 nan 0.000 0.499 141 S N 0.387 116.119 115.700 0.053 0.000 2.374 141 S HA -0.261 4.209 4.470 0.000 0.000 0.227 141 S C 1.679 176.317 174.600 0.062 0.000 1.037 141 S CA 1.819 60.048 58.200 0.048 0.000 1.024 141 S CB -1.099 62.127 63.200 0.043 0.000 0.861 141 S HN 0.816 nan 8.310 nan 0.000 0.456 142 H N 1.189 120.253 119.070 -0.010 0.000 2.543 142 H HA 0.178 4.734 4.556 0.000 0.000 0.286 142 H C 1.551 176.867 175.328 -0.019 0.000 1.037 142 H CA 1.246 57.285 56.048 -0.015 0.000 1.250 142 H CB -0.287 29.466 29.762 -0.015 0.000 1.373 142 H HN 0.398 nan 8.280 nan 0.000 0.580 143 L N -0.137 121.109 121.223 0.039 0.000 2.416 143 L HA 0.135 4.476 4.340 0.000 0.000 0.216 143 L C 0.264 177.106 176.870 -0.046 0.000 1.098 143 L CA 0.015 54.849 54.840 -0.010 0.000 0.840 143 L CB 0.345 42.424 42.059 0.033 0.000 0.981 143 L HN 0.167 nan 8.230 nan 0.000 0.462 144 I N 1.017 121.565 120.570 -0.037 0.000 2.322 144 I HA 0.048 4.218 4.170 0.000 0.000 0.292 144 I C 0.766 176.850 176.117 -0.056 0.000 1.060 144 I CA -0.248 61.034 61.300 -0.031 0.000 1.309 144 I CB 0.972 38.966 38.000 -0.009 0.000 1.415 144 I HN 0.098 nan 8.210 nan 0.000 0.492 145 T N 2.591 117.110 114.554 -0.058 0.000 2.910 145 T HA 0.370 4.720 4.350 0.000 0.000 0.293 145 T C 1.233 175.912 174.700 -0.036 0.000 1.015 145 T CA -0.349 61.712 62.100 -0.065 0.000 1.094 145 T CB 1.867 70.690 68.868 -0.075 0.000 0.968 145 T HN 0.625 nan 8.240 nan 0.000 0.521 146 A N 1.261 124.061 122.820 -0.033 0.000 1.972 146 A HA -0.080 4.240 4.320 0.000 0.000 0.219 146 A C 2.259 179.839 177.584 -0.008 0.000 1.169 146 A CA 1.845 53.872 52.037 -0.017 0.000 0.635 146 A CB -1.028 17.962 19.000 -0.016 0.000 0.810 146 A HN 1.073 nan 8.150 nan 0.000 0.446 147 E N 0.184 120.380 120.200 -0.006 0.000 2.038 147 E HA -0.247 4.103 4.350 0.000 0.000 0.195 147 E C 1.709 178.313 176.600 0.007 0.000 1.000 147 E CA 1.504 57.907 56.400 0.006 0.000 0.803 147 E CB -0.268 29.443 29.700 0.017 0.000 0.750 147 E HN 0.535 nan 8.360 nan 0.000 0.448 148 N N 0.237 118.939 118.700 0.004 0.000 2.289 148 N HA -0.129 4.611 4.740 0.000 0.000 0.184 148 N C 1.856 177.371 175.510 0.009 0.000 1.016 148 N CA 1.088 54.143 53.050 0.009 0.000 0.872 148 N CB -0.051 38.441 38.487 0.008 0.000 0.973 148 N HN 0.114 nan 8.380 nan 0.000 0.433 149 V N 1.308 121.224 119.914 0.004 0.000 2.358 149 V HA -0.157 3.963 4.120 0.000 0.000 0.246 149 V C 2.387 178.485 176.094 0.007 0.000 1.047 149 V CA 1.440 63.743 62.300 0.005 0.000 1.035 149 V CB -0.348 31.475 31.823 0.001 0.000 0.658 149 V HN 0.341 nan 8.190 nan 0.000 0.452 150 E N 0.027 120.231 120.200 0.006 0.000 2.150 150 E HA -0.234 4.116 4.350 0.000 0.000 0.193 150 E C 2.414 179.019 176.600 0.009 0.000 0.985 150 E CA 0.936 57.340 56.400 0.007 0.000 0.814 150 E CB 0.024 29.727 29.700 0.006 0.000 0.752 150 E HN 0.431 nan 8.360 nan 0.000 0.466 151 R N 0.182 120.689 120.500 0.012 0.000 2.103 151 R HA -0.184 4.156 4.340 0.000 0.000 0.242 151 R C 2.472 178.781 176.300 0.014 0.000 1.142 151 R CA 1.357 57.466 56.100 0.014 0.000 0.960 151 R CB -0.249 30.063 30.300 0.019 0.000 0.858 151 R HN 0.171 nan 8.270 nan 0.000 0.439 152 L N 1.028 122.259 121.223 0.014 0.000 2.023 152 L HA -0.115 4.225 4.340 0.000 0.000 0.205 152 L C 2.136 179.014 176.870 0.012 0.000 1.073 152 L CA 1.868 56.717 54.840 0.015 0.000 0.745 152 L CB -0.578 41.490 42.059 0.015 0.000 0.900 152 L HN 0.042 nan 8.230 nan 0.000 0.435 153 K N -0.525 119.881 120.400 0.010 0.000 2.044 153 K HA -0.236 4.084 4.320 0.000 0.000 0.210 153 K C 2.254 178.859 176.600 0.008 0.000 1.049 153 K CA 2.184 58.476 56.287 0.008 0.000 0.927 153 K CB -0.403 32.101 32.500 0.007 0.000 0.713 153 K HN 0.355 nan 8.250 nan 0.000 0.443 154 L N 0.635 121.862 121.223 0.008 0.000 2.012 154 L HA -0.205 4.135 4.340 0.000 0.000 0.210 154 L C 2.487 179.361 176.870 0.007 0.000 1.073 154 L CA 1.797 56.641 54.840 0.007 0.000 0.748 154 L CB -0.413 41.650 42.059 0.007 0.000 0.891 154 L HN 0.276 nan 8.230 nan 0.000 0.431 155 A N -0.329 122.497 122.820 0.009 0.000 1.902 155 A HA -0.209 4.111 4.320 0.000 0.000 0.217 155 A C 2.190 179.779 177.584 0.009 0.000 1.181 155 A CA 1.899 53.942 52.037 0.010 0.000 0.623 155 A CB -0.819 18.189 19.000 0.013 0.000 0.818 155 A HN 0.447 nan 8.150 nan 0.000 0.443 156 I N -0.727 119.849 120.570 0.009 0.000 2.142 156 I HA -0.230 3.940 4.170 0.000 0.000 0.240 156 I C 2.629 178.750 176.117 0.007 0.000 1.078 156 I CA 1.431 62.736 61.300 0.009 0.000 1.343 156 I CB -0.429 37.577 38.000 0.009 0.000 1.046 156 I HN 0.294 nan 8.210 nan 0.000 0.405 157 E N 0.996 121.200 120.200 0.006 0.000 2.058 157 E HA -0.249 4.101 4.350 0.000 0.000 0.194 157 E C 2.308 178.910 176.600 0.004 0.000 0.997 157 E CA 1.634 58.037 56.400 0.005 0.000 0.801 157 E CB -0.286 29.417 29.700 0.004 0.000 0.746 157 E HN 0.499 nan 8.360 nan 0.000 0.450 158 A N 1.429 124.251 122.820 0.004 0.000 1.873 158 A HA -0.226 4.095 4.320 0.000 0.000 0.218 158 A C 1.257 178.843 177.584 0.003 0.000 1.193 158 A CA 1.241 53.280 52.037 0.003 0.000 0.629 158 A CB -0.745 18.257 19.000 0.003 0.000 0.826 158 A HN 0.360 nan 8.150 nan 0.000 0.447 159 N N 0.000 118.702 118.700 0.004 0.000 1.763 159 N HA 0.000 4.740 4.740 0.000 0.000 0.220 159 N CA 0.000 53.053 53.050 0.004 0.000 0.885 159 N CB 0.000 38.490 38.487 0.004 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667