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 3izs_1_N DATA FIRST_RESID 1 DATA SEQUENCE MSTDSIVKAS NWRLVEVGRV VLIKKGQSAG KLAAIVEIID QKKVLIDGPK DATA SEQUENCE AGVPRQAINL GQVVLTPLTF ALPRGARTAT VSKKWAAAAV CEKWAASSWA DATA SEQUENCE KKIAQRERRA ALTDFERFQV MVLRKQKRYT VKKALAKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.449 116.148 115.700 -0.001 0.000 2.745 2 S HA 0.544 5.015 4.470 0.000 0.000 0.292 2 S C -0.043 174.557 174.600 -0.001 0.000 1.133 2 S CA -0.527 57.673 58.200 -0.001 0.000 0.998 2 S CB 1.721 64.921 63.200 -0.000 0.000 1.087 2 S HN 0.607 nan 8.310 nan 0.000 0.551 3 T N 3.681 118.234 114.554 -0.001 0.000 2.759 3 T HA 0.093 4.443 4.350 0.000 0.000 0.273 3 T C 0.089 174.788 174.700 -0.003 0.000 0.938 3 T CA 0.179 62.278 62.100 -0.002 0.000 1.197 3 T CB -1.117 67.751 68.868 -0.001 0.000 0.887 3 T HN 0.582 nan 8.240 nan 0.000 0.540 4 D N 2.679 123.078 120.400 -0.003 0.000 3.550 4 D HA -0.203 4.437 4.640 0.000 0.000 0.252 4 D C 1.184 177.481 176.300 -0.005 0.000 1.942 4 D CA 0.849 54.847 54.000 -0.004 0.000 1.092 4 D CB -0.846 39.951 40.800 -0.005 0.000 0.849 4 D HN 0.500 nan 8.370 nan 0.000 1.010 5 S N -0.392 115.304 115.700 -0.006 0.000 2.339 5 S HA 0.142 4.612 4.470 0.000 0.000 0.213 5 S C 1.051 175.646 174.600 -0.007 0.000 1.033 5 S CA 0.341 58.537 58.200 -0.007 0.000 0.950 5 S CB 0.218 63.413 63.200 -0.008 0.000 0.893 5 S HN 0.545 nan 8.310 nan 0.000 0.492 6 I N 0.735 121.300 120.570 -0.008 0.000 9.046 6 I HA -0.166 4.004 4.170 0.000 0.000 0.126 6 I C -0.960 175.149 176.117 -0.013 0.000 1.867 6 I CA 0.279 61.573 61.300 -0.011 0.000 2.038 6 I CB -0.552 37.442 38.000 -0.011 0.000 3.945 6 I HN 0.331 nan 8.210 nan 0.000 0.169 7 V N 7.135 127.039 119.914 -0.016 0.000 2.781 7 V HA 0.222 4.342 4.120 0.000 0.000 0.289 7 V C -0.171 175.909 176.094 -0.025 0.000 1.275 7 V CA -0.871 61.417 62.300 -0.020 0.000 0.936 7 V CB 1.680 33.491 31.823 -0.019 0.000 1.074 7 V HN 0.824 nan 8.190 nan 0.000 0.444 8 K N 5.414 125.798 120.400 -0.027 0.000 2.473 8 K HA 0.489 4.809 4.320 0.000 0.000 0.277 8 K C -0.337 176.237 176.600 -0.043 0.000 1.052 8 K CA 1.073 57.340 56.287 -0.033 0.000 1.114 8 K CB 0.578 33.059 32.500 -0.031 0.000 0.869 8 K HN 1.681 nan 8.250 nan 0.000 0.481 9 A N 1.793 124.581 122.820 -0.053 0.000 2.583 9 A HA 0.592 4.912 4.320 0.000 0.000 0.292 9 A C -0.878 176.656 177.584 -0.084 0.000 1.045 9 A CA -0.247 51.752 52.037 -0.062 0.000 0.672 9 A CB 1.325 20.297 19.000 -0.046 0.000 1.283 9 A HN 0.825 nan 8.150 nan 0.000 0.419 10 S N -0.563 115.070 115.700 -0.112 0.000 3.483 10 S HA 0.519 4.989 4.470 0.000 0.000 0.296 10 S C -1.842 172.686 174.600 -0.119 0.000 1.197 10 S CA -0.438 57.707 58.200 -0.092 0.000 1.357 10 S CB 0.576 63.739 63.200 -0.061 0.000 1.590 10 S HN 0.845 nan 8.310 nan 0.000 0.444 11 N N 1.091 119.740 118.700 -0.084 0.000 2.399 11 N HA 0.516 5.256 4.740 0.000 0.000 0.284 11 N C -1.924 173.608 175.510 0.037 0.000 1.025 11 N CA -0.270 52.761 53.050 -0.032 0.000 0.885 11 N CB 1.549 40.025 38.487 -0.019 0.000 1.339 11 N HN 0.544 nan 8.380 nan 0.000 0.487 12 W N 3.300 124.534 121.300 -0.110 0.000 3.259 12 W HA 0.368 5.028 4.660 0.000 0.000 0.331 12 W C -0.287 176.168 176.519 -0.105 0.000 1.144 12 W CA -0.391 56.876 57.345 -0.130 0.000 1.227 12 W CB 1.825 31.206 29.460 -0.132 0.000 1.371 12 W HN 0.583 nan 8.180 nan 0.000 0.491 13 R N 1.824 122.412 120.500 0.146 0.000 4.933 13 R HA 0.043 4.383 4.340 0.000 0.000 0.075 13 R C 0.396 176.693 176.300 -0.005 0.000 0.685 13 R CA -0.482 55.666 56.100 0.080 0.000 1.394 13 R CB -0.220 30.092 30.300 0.020 0.000 1.458 13 R HN 0.251 nan 8.270 nan 0.000 0.400 14 L N 3.798 124.982 121.223 -0.064 0.000 5.090 14 L HA -0.157 4.183 4.340 0.000 0.000 0.471 14 L C 1.181 177.976 176.870 -0.124 0.000 1.241 14 L CA 0.737 55.506 54.840 -0.117 0.000 0.601 14 L CB -0.323 41.631 42.059 -0.175 0.000 1.240 14 L HN 0.392 nan 8.230 nan 0.000 0.641 15 V N -0.729 119.138 119.914 -0.078 0.000 3.141 15 V HA -0.046 4.074 4.120 0.000 0.000 0.265 15 V C 1.344 177.401 176.094 -0.062 0.000 1.126 15 V CA 1.207 63.468 62.300 -0.065 0.000 1.141 15 V CB -0.665 31.136 31.823 -0.037 0.000 0.743 15 V HN 0.800 nan 8.190 nan 0.000 0.492 16 E N 1.581 121.737 120.200 -0.073 0.000 3.837 16 E HA 0.439 4.789 4.350 0.000 0.000 0.280 16 E C 0.301 176.841 176.600 -0.100 0.000 1.282 16 E CA -0.155 56.206 56.400 -0.066 0.000 1.431 16 E CB 0.968 30.633 29.700 -0.058 0.000 1.509 16 E HN 0.418 nan 8.360 nan 0.000 0.728 17 V N -2.062 117.802 119.914 -0.084 0.000 2.928 17 V HA 0.350 4.470 4.120 0.000 0.000 0.307 17 V C 1.024 176.953 176.094 -0.275 0.000 1.105 17 V CA 0.740 62.976 62.300 -0.107 0.000 1.223 17 V CB -0.136 31.671 31.823 -0.026 0.000 0.930 17 V HN 1.110 nan 8.190 nan 0.000 0.499 18 G N 3.319 111.796 108.800 -0.538 0.000 2.258 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 18 G C 0.322 174.422 174.900 -1.334 0.000 1.006 18 G CA 0.316 44.679 45.100 -1.229 0.000 0.620 18 G HN 1.256 nan 8.290 nan 0.000 0.511 19 R N 1.129 121.250 120.500 -0.633 0.000 2.254 19 R HA 0.627 4.967 4.340 0.000 0.000 0.318 19 R C 0.317 176.469 176.300 -0.246 0.000 1.031 19 R CA -0.336 55.509 56.100 -0.425 0.000 0.905 19 R CB 1.053 31.174 30.300 -0.299 0.000 1.050 19 R HN 0.214 nan 8.270 nan 0.000 0.456 20 V N 5.182 124.992 119.914 -0.174 0.000 2.732 20 V HA 0.373 4.493 4.120 0.000 0.000 0.297 20 V C -0.031 176.031 176.094 -0.054 0.000 1.060 20 V CA -0.449 61.880 62.300 0.049 0.000 1.038 20 V CB 1.561 33.450 31.823 0.109 0.000 1.003 20 V HN 0.539 nan 8.190 nan 0.000 0.481 21 V N 4.154 124.078 119.914 0.016 0.000 3.001 21 V HA 0.561 4.681 4.120 0.000 0.000 0.314 21 V C -0.448 175.650 176.094 0.006 0.000 1.099 21 V CA -0.806 61.477 62.300 -0.029 0.000 0.989 21 V CB 2.177 33.995 31.823 -0.008 0.000 1.040 21 V HN 0.590 nan 8.190 nan 0.000 0.434 22 L N 3.290 124.504 121.223 -0.016 0.000 2.333 22 L HA 0.656 4.996 4.340 0.000 0.000 0.269 22 L C -0.332 176.545 176.870 0.010 0.000 1.010 22 L CA -0.650 54.195 54.840 0.008 0.000 0.818 22 L CB 2.069 44.126 42.059 -0.003 0.000 1.306 22 L HN 0.787 nan 8.230 nan 0.000 0.430 23 I N 0.629 121.211 120.570 0.021 0.000 2.638 23 I HA 0.268 4.438 4.170 0.000 0.000 0.286 23 I C 0.662 176.789 176.117 0.018 0.000 1.088 23 I CA -0.539 60.773 61.300 0.018 0.000 1.397 23 I CB 0.508 38.520 38.000 0.020 0.000 1.414 23 I HN 0.511 nan 8.210 nan 0.000 0.566 24 K N 4.050 124.459 120.400 0.015 0.000 2.959 24 K HA 0.336 4.656 4.320 0.000 0.000 0.336 24 K C -0.200 176.409 176.600 0.015 0.000 0.984 24 K CA -0.129 56.167 56.287 0.016 0.000 1.325 24 K CB 0.299 32.807 32.500 0.013 0.000 1.390 24 K HN 0.588 nan 8.250 nan 0.000 0.615 25 K N 0.417 120.825 120.400 0.014 0.000 2.347 25 K HA 0.481 4.801 4.320 0.000 0.000 0.262 25 K C -0.353 176.253 176.600 0.010 0.000 1.052 25 K CA -0.497 55.797 56.287 0.012 0.000 0.946 25 K CB 0.997 33.504 32.500 0.012 0.000 1.220 25 K HN 0.701 nan 8.250 nan 0.000 0.450 26 G N 1.561 110.366 108.800 0.008 0.000 2.402 26 G HA2 0.262 4.222 3.960 0.000 0.000 0.301 26 G HA3 0.262 4.222 3.960 0.000 0.000 0.301 26 G C -1.243 173.659 174.900 0.004 0.000 1.615 26 G CA -0.320 44.784 45.100 0.006 0.000 0.889 26 G HN 0.516 nan 8.290 nan 0.000 0.647 27 Q N -0.629 119.172 119.800 0.002 0.000 3.140 27 Q HA -0.023 4.317 4.340 0.000 0.000 0.291 27 Q C -0.234 175.766 176.000 -0.000 0.000 0.724 27 Q CA 0.252 56.055 55.803 -0.000 0.000 1.048 27 Q CB -0.967 27.769 28.738 -0.003 0.000 1.421 27 Q HN 1.124 nan 8.270 nan 0.000 0.491 28 S N -0.056 115.643 115.700 -0.002 0.000 2.537 28 S HA 0.716 5.186 4.470 0.000 0.000 0.246 28 S C -0.269 174.330 174.600 -0.001 0.000 1.036 28 S CA 1.005 59.204 58.200 -0.001 0.000 1.041 28 S CB 0.018 63.216 63.200 -0.002 0.000 0.799 28 S HN 0.690 nan 8.310 nan 0.000 0.456 29 A N -0.126 122.694 122.820 0.000 0.000 3.498 29 A HA 0.693 5.013 4.320 0.000 0.000 0.072 29 A C 0.112 177.698 177.584 0.003 0.000 1.377 29 A CA -0.018 52.019 52.037 0.001 0.000 1.908 29 A CB -0.402 18.596 19.000 -0.002 0.000 1.953 29 A HN 1.338 nan 8.150 nan 0.000 0.857 30 G N -0.842 107.959 108.800 0.001 0.000 2.378 30 G HA2 0.605 4.565 3.960 0.000 0.000 0.302 30 G HA3 0.605 4.565 3.960 0.000 0.000 0.302 30 G C -1.227 173.674 174.900 0.002 0.000 1.669 30 G CA 0.336 45.439 45.100 0.005 0.000 0.920 30 G HN 0.903 nan 8.290 nan 0.000 0.697 31 K N -0.338 120.064 120.400 0.005 0.000 2.160 31 K HA 0.649 4.970 4.320 0.000 0.000 0.251 31 K C -1.266 175.343 176.600 0.014 0.000 0.760 31 K CA -0.909 55.377 56.287 -0.001 0.000 0.613 31 K CB 0.856 33.346 32.500 -0.017 0.000 1.455 31 K HN 0.353 nan 8.250 nan 0.000 0.378 32 L N 0.405 121.635 121.223 0.012 0.000 2.370 32 L HA 0.850 5.190 4.340 0.000 0.000 0.266 32 L C -1.271 175.629 176.870 0.050 0.000 1.002 32 L CA -0.639 54.230 54.840 0.050 0.000 0.818 32 L CB 2.130 44.240 42.059 0.085 0.000 1.325 32 L HN 0.851 nan 8.230 nan 0.000 0.418 33 A N 1.713 124.600 122.820 0.111 0.000 2.610 33 A HA 0.952 5.272 4.320 0.000 0.000 0.291 33 A C -1.717 176.007 177.584 0.234 0.000 1.086 33 A CA -0.163 51.961 52.037 0.144 0.000 0.677 33 A CB 1.738 20.783 19.000 0.075 0.000 1.278 33 A HN 0.776 nan 8.150 nan 0.000 0.414 34 A N 0.094 123.099 122.820 0.308 0.000 2.430 34 A HA 0.821 5.141 4.320 0.000 0.000 0.300 34 A C -0.957 176.753 177.584 0.211 0.000 1.124 34 A CA -0.509 51.721 52.037 0.322 0.000 0.766 34 A CB 0.882 20.201 19.000 0.531 0.000 1.328 34 A HN 0.822 nan 8.150 nan 0.000 0.424 35 I N 2.226 122.882 120.570 0.144 0.000 2.297 35 I HA 0.159 4.330 4.170 0.000 0.000 0.291 35 I C 1.266 177.441 176.117 0.097 0.000 1.033 35 I CA -0.191 61.158 61.300 0.082 0.000 1.253 35 I CB 1.623 39.635 38.000 0.021 0.000 1.396 35 I HN 0.613 nan 8.210 nan 0.000 0.476 36 V N 5.611 125.583 119.914 0.097 0.000 2.283 36 V HA 0.027 4.147 4.120 0.000 0.000 0.243 36 V C 0.731 176.856 176.094 0.052 0.000 1.039 36 V CA 1.480 63.831 62.300 0.086 0.000 1.016 36 V CB 0.122 31.998 31.823 0.089 0.000 0.650 36 V HN 0.831 nan 8.190 nan 0.000 0.449 37 E N -0.717 119.505 120.200 0.037 0.000 2.314 37 E HA 0.546 4.896 4.350 0.000 0.000 0.272 37 E C -1.466 175.143 176.600 0.016 0.000 0.884 37 E CA -0.823 55.591 56.400 0.024 0.000 0.753 37 E CB 2.006 31.720 29.700 0.023 0.000 1.213 37 E HN 0.497 nan 8.360 nan 0.000 0.432 38 I N 6.141 126.716 120.570 0.008 0.000 2.382 38 I HA 0.236 4.406 4.170 0.000 0.000 0.286 38 I C 1.073 177.192 176.117 0.003 0.000 1.002 38 I CA -0.473 60.829 61.300 0.003 0.000 1.135 38 I CB 1.280 39.278 38.000 -0.003 0.000 1.288 38 I HN 0.642 nan 8.210 nan 0.000 0.448 39 I N 2.708 123.280 120.570 0.004 0.000 2.162 39 I HA 0.009 4.179 4.170 0.000 0.000 0.238 39 I C 0.663 176.780 176.117 0.001 0.000 1.076 39 I CA 1.297 62.599 61.300 0.003 0.000 1.353 39 I CB -0.136 37.867 38.000 0.004 0.000 1.063 39 I HN 0.602 nan 8.210 nan 0.000 0.408 40 D N -1.779 118.622 120.400 0.001 0.000 2.838 40 D HA 0.150 4.790 4.640 0.000 0.000 0.334 40 D C 0.395 176.694 176.300 -0.001 0.000 1.315 40 D CA -0.466 53.534 54.000 -0.000 0.000 0.917 40 D CB 0.774 41.574 40.800 0.000 0.000 1.435 40 D HN -0.036 nan 8.370 nan 0.000 0.517 41 Q N 0.022 119.821 119.800 -0.001 0.000 2.061 41 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 41 Q C 1.484 177.484 176.000 0.000 0.000 0.984 41 Q CA 1.594 57.396 55.803 -0.001 0.000 0.846 41 Q CB 0.101 28.839 28.738 -0.000 0.000 0.902 41 Q HN 0.315 nan 8.270 nan 0.000 0.421 42 K N 0.989 121.390 120.400 0.001 0.000 2.001 42 K HA -0.055 4.265 4.320 0.000 0.000 0.208 42 K C 0.275 176.877 176.600 0.003 0.000 1.048 42 K CA 0.937 57.225 56.287 0.002 0.000 0.932 42 K CB 0.029 32.531 32.500 0.003 0.000 0.715 42 K HN 0.051 nan 8.250 nan 0.000 0.437 43 K N 1.202 121.604 120.400 0.003 0.000 2.159 43 K HA 0.460 4.780 4.320 0.000 0.000 0.266 43 K C -0.925 175.678 176.600 0.004 0.000 0.975 43 K CA -0.581 55.708 56.287 0.004 0.000 0.865 43 K CB 2.372 34.875 32.500 0.005 0.000 1.087 43 K HN -0.211 nan 8.250 nan 0.000 0.446 44 V N 2.541 122.458 119.914 0.006 0.000 3.147 44 V HA 0.313 4.433 4.120 0.000 0.000 0.306 44 V C -1.539 174.563 176.094 0.013 0.000 1.209 44 V CA -1.084 61.220 62.300 0.008 0.000 1.023 44 V CB 2.301 34.127 31.823 0.005 0.000 1.059 44 V HN 0.588 nan 8.190 nan 0.000 0.435 45 L N 4.180 125.414 121.223 0.019 0.000 2.282 45 L HA 0.694 5.034 4.340 0.000 0.000 0.288 45 L C -0.737 176.155 176.870 0.037 0.000 1.033 45 L CA 0.300 55.154 54.840 0.025 0.000 0.807 45 L CB 0.899 42.972 42.059 0.025 0.000 1.209 45 L HN 0.520 nan 8.230 nan 0.000 0.423 46 I N 4.084 124.677 120.570 0.039 0.000 2.474 46 I HA 0.531 4.701 4.170 0.000 0.000 0.294 46 I C -0.867 175.284 176.117 0.057 0.000 1.005 46 I CA -0.620 60.714 61.300 0.056 0.000 1.113 46 I CB 1.948 39.975 38.000 0.045 0.000 1.289 46 I HN 0.541 nan 8.210 nan 0.000 0.436 47 D N 2.826 123.277 120.400 0.084 0.000 2.652 47 D HA 0.823 5.464 4.640 0.000 0.000 0.285 47 D C -0.901 175.440 176.300 0.070 0.000 1.173 47 D CA -0.346 53.690 54.000 0.060 0.000 0.981 47 D CB 2.588 43.428 40.800 0.067 0.000 1.440 47 D HN 0.736 nan 8.370 nan 0.000 0.485 48 G N -0.458 108.315 108.800 -0.045 0.000 2.692 48 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 48 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 48 G C -2.205 172.462 174.900 -0.388 0.000 1.423 48 G CA -0.980 43.953 45.100 -0.277 0.000 0.843 48 G HN 0.330 nan 8.290 nan 0.000 0.486 49 P HA 0.008 nan 4.420 nan 0.000 0.213 49 P C 0.301 177.421 177.300 -0.300 0.000 1.170 49 P CA 1.341 64.118 63.100 -0.538 0.000 0.893 49 P CB 0.337 31.474 31.700 -0.938 0.000 0.784 50 K N -2.437 117.774 120.400 -0.316 0.000 2.575 50 K HA 0.595 4.915 4.320 0.000 0.000 0.279 50 K C -0.839 175.659 176.600 -0.170 0.000 0.969 50 K CA -0.102 56.071 56.287 -0.190 0.000 0.868 50 K CB 1.564 33.973 32.500 -0.151 0.000 1.457 50 K HN 0.236 nan 8.250 nan 0.000 0.426 51 A N 0.729 123.480 122.820 -0.114 0.000 5.113 51 A HA 0.184 4.504 4.320 0.000 0.000 0.217 51 A C -0.117 177.420 177.584 -0.077 0.000 2.501 51 A CA 0.051 52.035 52.037 -0.090 0.000 0.706 51 A CB -1.888 17.057 19.000 -0.093 0.000 0.783 51 A HN 1.413 nan 8.150 nan 0.000 0.298 52 G N -0.278 108.479 108.800 -0.070 0.000 3.428 52 G HA2 0.632 4.592 3.960 0.000 0.000 0.344 52 G HA3 0.632 4.592 3.960 0.000 0.000 0.344 52 G C -0.554 174.303 174.900 -0.072 0.000 1.256 52 G CA 0.605 45.670 45.100 -0.060 0.000 1.209 52 G HN 1.594 nan 8.290 nan 0.000 0.470 53 V N 3.823 123.681 119.914 -0.093 0.000 2.239 53 V HA 0.314 4.434 4.120 0.000 0.000 0.267 53 V C -1.891 174.164 176.094 -0.065 0.000 1.056 53 V CA -1.697 60.549 62.300 -0.090 0.000 0.830 53 V CB 0.910 32.649 31.823 -0.138 0.000 1.090 53 V HN 0.518 nan 8.190 nan 0.000 0.459 54 P HA 0.363 nan 4.420 nan 0.000 0.281 54 P C -0.444 176.846 177.300 -0.016 0.000 1.249 54 P CA -0.654 62.429 63.100 -0.027 0.000 0.810 54 P CB 1.084 32.772 31.700 -0.020 0.000 1.008 55 R N 1.459 121.954 120.500 -0.007 0.000 2.410 55 R HA 0.461 4.801 4.340 0.000 0.000 0.288 55 R C -0.305 175.999 176.300 0.006 0.000 1.051 55 R CA -0.713 55.391 56.100 0.006 0.000 1.021 55 R CB 1.054 31.362 30.300 0.014 0.000 1.032 55 R HN 0.506 nan 8.270 nan 0.000 0.481 56 Q N 1.966 121.772 119.800 0.010 0.000 2.397 56 Q HA 0.579 4.919 4.340 0.000 0.000 0.275 56 Q C -1.734 174.273 176.000 0.012 0.000 1.090 56 Q CA -0.916 54.893 55.803 0.009 0.000 0.809 56 Q CB 2.480 31.222 28.738 0.007 0.000 1.362 56 Q HN 0.845 nan 8.270 nan 0.000 0.431 57 A N 3.990 126.816 122.820 0.010 0.000 2.304 57 A HA 0.789 5.109 4.320 0.000 0.000 0.323 57 A C -1.169 176.420 177.584 0.008 0.000 1.195 57 A CA -0.584 51.459 52.037 0.010 0.000 0.826 57 A CB 0.713 19.718 19.000 0.009 0.000 1.184 57 A HN 0.797 nan 8.150 nan 0.000 0.496 58 I N 1.299 121.874 120.570 0.009 0.000 3.102 58 I HA 0.277 4.447 4.170 0.000 0.000 0.310 58 I C -1.084 175.037 176.117 0.007 0.000 1.246 58 I CA -0.931 60.373 61.300 0.007 0.000 0.979 58 I CB 2.169 40.173 38.000 0.008 0.000 1.267 58 I HN 0.698 nan 8.210 nan 0.000 0.451 59 N N 4.530 123.234 118.700 0.006 0.000 2.444 59 N HA 0.182 4.922 4.740 0.000 0.000 0.271 59 N C 0.374 175.888 175.510 0.005 0.000 1.069 59 N CA -0.328 52.725 53.050 0.005 0.000 0.965 59 N CB 2.032 40.522 38.487 0.005 0.000 1.092 59 N HN 0.404 nan 8.380 nan 0.000 0.476 60 L N 2.574 123.800 121.223 0.004 0.000 2.109 60 L HA 0.030 4.370 4.340 0.000 0.000 0.207 60 L C 2.492 179.365 176.870 0.005 0.000 1.086 60 L CA 1.315 56.157 54.840 0.003 0.000 0.760 60 L CB -0.707 41.352 42.059 -0.000 0.000 0.910 60 L HN 0.740 nan 8.230 nan 0.000 0.437 61 G N -1.232 107.572 108.800 0.007 0.000 2.442 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 61 G C 0.854 175.761 174.900 0.012 0.000 1.141 61 G CA 0.082 45.188 45.100 0.010 0.000 0.763 61 G HN 0.434 nan 8.290 nan 0.000 0.554 62 Q N 0.492 120.298 119.800 0.011 0.000 2.613 62 Q HA 0.422 4.762 4.340 0.000 0.000 0.228 62 Q C -1.189 174.817 176.000 0.011 0.000 1.318 62 Q CA -0.070 55.740 55.803 0.012 0.000 0.907 62 Q CB 0.388 29.134 28.738 0.014 0.000 1.593 62 Q HN 0.131 nan 8.270 nan 0.000 0.559 63 V N 1.085 121.005 119.914 0.010 0.000 2.485 63 V HA -0.046 4.074 4.120 0.000 0.000 0.254 63 V C -0.919 175.175 176.094 0.001 0.000 1.842 63 V CA -0.841 61.462 62.300 0.005 0.000 0.746 63 V CB 0.770 32.594 31.823 0.002 0.000 1.306 63 V HN 0.298 nan 8.190 nan 0.000 0.494 64 V N 5.155 125.066 119.914 -0.006 0.000 2.735 64 V HA 0.609 4.729 4.120 0.000 0.000 0.310 64 V C -0.378 175.676 176.094 -0.067 0.000 1.061 64 V CA -0.816 61.477 62.300 -0.011 0.000 0.913 64 V CB 2.159 33.989 31.823 0.011 0.000 1.005 64 V HN 0.691 nan 8.190 nan 0.000 0.428 65 L N 2.687 123.826 121.223 -0.140 0.000 2.395 65 L HA 0.438 4.778 4.340 0.000 0.000 0.269 65 L C 0.669 177.278 176.870 -0.434 0.000 1.133 65 L CA 0.507 55.167 54.840 -0.299 0.000 0.812 65 L CB 0.929 42.717 42.059 -0.453 0.000 1.125 65 L HN 0.650 nan 8.230 nan 0.000 0.452 66 T N 2.143 116.434 114.554 -0.439 0.000 2.862 66 T HA 0.321 4.671 4.350 0.000 0.000 0.276 66 T C -1.654 172.569 174.700 -0.794 0.000 0.974 66 T CA -1.422 60.415 62.100 -0.438 0.000 0.966 66 T CB 1.549 70.300 68.868 -0.196 0.000 1.072 66 T HN 0.372 nan 8.240 nan 0.000 0.538 67 P HA 0.105 nan 4.420 nan 0.000 0.226 67 P C -0.034 176.936 177.300 -0.549 0.000 1.153 67 P CA 0.167 62.777 63.100 -0.816 0.000 0.777 67 P CB 0.092 31.037 31.700 -1.258 0.000 0.794 68 L N -0.667 120.314 121.223 -0.404 0.000 2.417 68 L HA 0.405 4.745 4.340 0.000 0.000 0.268 68 L C 0.152 176.856 176.870 -0.277 0.000 1.158 68 L CA 0.586 55.256 54.840 -0.283 0.000 0.819 68 L CB 0.634 42.622 42.059 -0.118 0.000 1.112 68 L HN -0.222 nan 8.230 nan 0.000 0.458 69 T N 4.063 118.463 114.554 -0.256 0.000 2.906 69 T HA 0.718 5.068 4.350 0.000 0.000 0.295 69 T C -0.886 173.660 174.700 -0.256 0.000 1.061 69 T CA -0.495 61.401 62.100 -0.341 0.000 1.000 69 T CB 0.575 69.235 68.868 -0.345 0.000 1.103 69 T HN 0.406 nan 8.240 nan 0.000 0.486 70 F N 1.098 120.938 119.950 -0.184 0.000 2.579 70 F HA 0.897 5.424 4.527 0.000 0.000 0.324 70 F C -0.158 175.547 175.800 -0.159 0.000 1.058 70 F CA -1.738 56.148 58.000 -0.191 0.000 0.944 70 F CB 0.966 39.776 39.000 -0.317 0.000 1.245 70 F HN 0.612 nan 8.300 nan 0.000 0.477 71 A N 3.577 126.421 122.820 0.039 0.000 2.279 71 A HA 0.686 5.006 4.320 0.000 0.000 0.306 71 A C -0.650 176.977 177.584 0.071 0.000 1.300 71 A CA -0.330 51.704 52.037 -0.005 0.000 0.925 71 A CB -0.051 18.957 19.000 0.013 0.000 1.152 71 A HN 0.920 nan 8.150 nan 0.000 0.544 72 L N 2.453 123.689 121.223 0.022 0.000 3.029 72 L HA 0.689 5.029 4.340 0.000 0.000 0.229 72 L C -2.464 174.413 176.870 0.011 0.000 1.325 72 L CA -0.775 54.100 54.840 0.057 0.000 1.464 72 L CB 1.667 43.821 42.059 0.159 0.000 1.664 72 L HN 0.713 nan 8.230 nan 0.000 0.483 73 P HA 0.414 nan 4.420 nan 0.000 0.330 73 P C -1.968 175.339 177.300 0.012 0.000 1.253 73 P CA -0.748 62.354 63.100 0.002 0.000 1.365 73 P CB 2.667 34.368 31.700 0.002 0.000 2.295 74 R N -0.146 120.355 120.500 0.001 0.000 2.490 74 R HA 0.548 4.888 4.340 0.000 0.000 0.278 74 R C -0.082 176.226 176.300 0.013 0.000 1.069 74 R CA 0.808 56.911 56.100 0.005 0.000 1.080 74 R CB -0.056 30.240 30.300 -0.007 0.000 1.030 74 R HN 0.891 nan 8.270 nan 0.000 0.491 75 G N 1.289 110.101 108.800 0.020 0.000 3.383 75 G HA2 0.218 4.178 3.960 0.000 0.000 0.685 75 G HA3 0.218 4.178 3.960 0.000 0.000 0.685 75 G C -1.094 173.825 174.900 0.031 0.000 1.104 75 G CA -0.328 44.785 45.100 0.022 0.000 0.957 75 G HN 0.840 nan 8.290 nan 0.000 0.461 76 A N 3.038 125.880 122.820 0.038 0.000 2.569 76 A HA 1.055 5.375 4.320 0.000 0.000 0.290 76 A C -0.197 177.411 177.584 0.040 0.000 1.136 76 A CA -0.798 51.266 52.037 0.045 0.000 0.710 76 A CB 1.839 20.879 19.000 0.065 0.000 1.303 76 A HN 1.105 nan 8.150 nan 0.000 0.413 77 R N -1.162 119.362 120.500 0.040 0.000 2.781 77 R HA 0.461 4.802 4.340 0.000 0.000 0.268 77 R C 0.681 177.003 176.300 0.038 0.000 1.047 77 R CA -0.039 56.081 56.100 0.033 0.000 0.925 77 R CB 0.441 30.756 30.300 0.024 0.000 1.246 77 R HN 0.765 nan 8.270 nan 0.000 0.456 78 T N 0.711 115.282 114.554 0.028 0.000 2.737 78 T HA -0.093 4.257 4.350 0.000 0.000 0.265 78 T C 1.705 176.422 174.700 0.028 0.000 1.038 78 T CA 2.199 64.314 62.100 0.026 0.000 1.144 78 T CB -0.091 68.785 68.868 0.013 0.000 0.866 78 T HN 0.595 nan 8.240 nan 0.000 0.434 79 A N 1.004 123.838 122.820 0.024 0.000 1.902 79 A HA -0.090 4.230 4.320 0.000 0.000 0.217 79 A C 2.629 180.231 177.584 0.030 0.000 1.181 79 A CA 2.638 54.689 52.037 0.023 0.000 0.623 79 A CB -1.429 17.581 19.000 0.018 0.000 0.818 79 A HN 0.716 nan 8.150 nan 0.000 0.443 80 T N -2.403 112.172 114.554 0.034 0.000 2.746 80 T HA -0.140 4.210 4.350 0.000 0.000 0.267 80 T C 1.696 176.428 174.700 0.053 0.000 1.039 80 T CA 1.614 63.738 62.100 0.039 0.000 1.142 80 T CB -0.957 67.934 68.868 0.039 0.000 0.866 80 T HN 0.064 nan 8.240 nan 0.000 0.444 81 V N 1.578 121.535 119.914 0.072 0.000 2.392 81 V HA -0.172 3.948 4.120 0.000 0.000 0.249 81 V C 3.073 179.264 176.094 0.160 0.000 1.059 81 V CA 2.056 64.428 62.300 0.120 0.000 1.051 81 V CB -0.972 30.926 31.823 0.125 0.000 0.658 81 V HN 0.664 nan 8.190 nan 0.000 0.455 82 S N -0.876 114.880 115.700 0.094 0.000 2.368 82 S HA -0.253 4.217 4.470 0.000 0.000 0.224 82 S C 2.124 176.774 174.600 0.084 0.000 1.029 82 S CA 2.031 60.277 58.200 0.077 0.000 0.988 82 S CB -0.215 63.005 63.200 0.033 0.000 0.838 82 S HN 0.599 nan 8.310 nan 0.000 0.462 83 K N 1.187 121.622 120.400 0.058 0.000 2.057 83 K HA -0.140 4.180 4.320 0.000 0.000 0.207 83 K C 2.264 178.883 176.600 0.032 0.000 1.049 83 K CA 1.598 57.910 56.287 0.041 0.000 0.931 83 K CB -0.211 32.307 32.500 0.030 0.000 0.714 83 K HN 0.565 nan 8.250 nan 0.000 0.440 84 K N -0.444 119.963 120.400 0.011 0.000 2.026 84 K HA -0.193 4.127 4.320 0.000 0.000 0.208 84 K C 2.057 178.565 176.600 -0.153 0.000 1.048 84 K CA 1.319 57.557 56.287 -0.082 0.000 0.929 84 K CB -0.637 31.763 32.500 -0.168 0.000 0.713 84 K HN 0.262 nan 8.250 nan 0.000 0.439 85 W N 1.482 122.660 121.300 -0.202 0.000 2.363 85 W HA -0.048 4.612 4.660 0.000 0.000 0.296 85 W C 2.522 178.983 176.519 -0.096 0.000 1.212 85 W CA 1.640 58.868 57.345 -0.194 0.000 1.260 85 W CB -0.205 29.145 29.460 -0.185 0.000 1.131 85 W HN 0.366 nan 8.180 nan 0.000 0.530 86 A N 0.352 123.257 122.820 0.142 0.000 1.902 86 A HA -0.082 4.238 4.320 0.000 0.000 0.217 86 A C 2.133 179.745 177.584 0.047 0.000 1.181 86 A CA 2.531 54.619 52.037 0.084 0.000 0.623 86 A CB -1.106 17.929 19.000 0.059 0.000 0.818 86 A HN 0.149 nan 8.150 nan 0.000 0.443 87 A N -0.220 122.614 122.820 0.024 0.000 1.873 87 A HA 0.205 4.525 4.320 0.000 0.000 0.215 87 A C 2.511 180.103 177.584 0.013 0.000 1.186 87 A CA 2.136 54.182 52.037 0.015 0.000 0.616 87 A CB -1.060 17.945 19.000 0.009 0.000 0.823 87 A HN 0.965 nan 8.150 nan 0.000 0.442 88 A N -0.556 122.253 122.820 -0.020 0.000 1.825 88 A HA 0.389 4.709 4.320 0.000 0.000 0.214 88 A C 1.698 179.300 177.584 0.030 0.000 1.206 88 A CA 1.919 53.946 52.037 -0.016 0.000 0.609 88 A CB -1.354 17.564 19.000 -0.136 0.000 0.851 88 A HN 2.314 nan 8.150 nan 0.000 0.445 89 A N -3.915 118.928 122.820 0.039 0.000 6.880 89 A HA 0.006 4.327 4.320 0.000 0.000 0.254 89 A C 1.248 178.899 177.584 0.111 0.000 2.140 89 A CA 1.581 53.669 52.037 0.085 0.000 0.766 89 A CB -1.501 17.538 19.000 0.066 0.000 0.986 89 A HN 2.017 nan 8.150 nan 0.000 0.395 90 V N -3.221 116.757 119.914 0.107 0.000 0.742 90 V HA -0.470 3.650 4.120 0.000 0.000 0.052 90 V C 2.090 178.328 176.094 0.241 0.000 2.606 90 V CA 3.016 65.378 62.300 0.104 0.000 3.582 90 V CB -2.490 29.395 31.823 0.102 0.000 1.239 90 V HN 1.782 nan 8.190 nan 0.000 1.110 91 C N -0.109 119.360 119.300 0.282 0.000 2.446 91 C HA -0.082 4.378 4.460 0.000 0.000 0.277 91 C C 2.485 177.669 174.990 0.322 0.000 1.275 91 C CA 1.273 60.490 59.018 0.332 0.000 1.727 91 C CB -0.764 27.100 27.740 0.206 0.000 2.010 91 C HN 0.734 nan 8.230 nan 0.000 0.486 92 E N 1.594 121.953 120.200 0.265 0.000 2.077 92 E HA -0.168 4.182 4.350 0.000 0.000 0.193 92 E C 2.079 178.768 176.600 0.148 0.000 0.989 92 E CA 1.075 57.598 56.400 0.206 0.000 0.800 92 E CB -0.403 29.392 29.700 0.158 0.000 0.746 92 E HN 0.685 nan 8.360 nan 0.000 0.452 93 K N -0.072 120.389 120.400 0.101 0.000 2.057 93 K HA -0.158 4.162 4.320 0.000 0.000 0.207 93 K C 2.124 178.717 176.600 -0.011 0.000 1.049 93 K CA 1.409 57.693 56.287 -0.005 0.000 0.931 93 K CB -0.312 32.134 32.500 -0.090 0.000 0.714 93 K HN 0.175 nan 8.250 nan 0.000 0.440 94 W N 1.035 122.390 121.300 0.092 0.000 2.388 94 W HA -0.115 4.545 4.660 0.000 0.000 0.294 94 W C 2.534 179.128 176.519 0.126 0.000 1.212 94 W CA 0.903 58.317 57.345 0.116 0.000 1.271 94 W CB -0.190 29.363 29.460 0.154 0.000 1.126 94 W HN 0.134 nan 8.180 nan 0.000 0.535 95 A N 0.385 123.410 122.820 0.343 0.000 1.972 95 A HA -0.108 4.212 4.320 0.000 0.000 0.219 95 A C 2.023 179.710 177.584 0.171 0.000 1.169 95 A CA 2.163 54.347 52.037 0.245 0.000 0.635 95 A CB -1.155 17.965 19.000 0.199 0.000 0.810 95 A HN 0.209 nan 8.150 nan 0.000 0.446 96 A N 0.320 123.217 122.820 0.129 0.000 1.873 96 A HA -0.062 4.258 4.320 0.000 0.000 0.215 96 A C 2.533 180.161 177.584 0.074 0.000 1.186 96 A CA 2.314 54.396 52.037 0.075 0.000 0.616 96 A CB -1.029 17.990 19.000 0.033 0.000 0.823 96 A HN 0.912 nan 8.150 nan 0.000 0.442 97 S N -0.179 115.573 115.700 0.087 0.000 2.361 97 S HA 0.070 4.541 4.470 0.000 0.000 0.214 97 S C 0.719 175.364 174.600 0.076 0.000 1.034 97 S CA 1.322 59.558 58.200 0.060 0.000 1.025 97 S CB -0.694 62.518 63.200 0.020 0.000 0.996 97 S HN 1.799 nan 8.310 nan 0.000 0.422 98 S N -2.130 113.650 115.700 0.134 0.000 2.269 98 S HA 0.338 4.808 4.470 0.000 0.000 0.310 98 S C -1.441 173.256 174.600 0.161 0.000 0.761 98 S CA -0.742 57.516 58.200 0.098 0.000 0.849 98 S CB -1.410 61.788 63.200 -0.004 0.000 1.204 98 S HN 0.753 nan 8.310 nan 0.000 0.443 99 W N 2.648 124.018 121.300 0.117 0.000 0.975 99 W HA 0.484 5.144 4.660 0.000 0.000 0.326 99 W C 0.660 177.220 176.519 0.069 0.000 0.946 99 W CA -0.140 57.261 57.345 0.093 0.000 1.059 99 W CB 0.390 29.894 29.460 0.074 0.000 1.110 99 W HN 1.792 nan 8.180 nan 0.000 0.462 100 A N -0.893 122.123 122.820 0.327 0.000 4.018 100 A HA -0.360 3.960 4.320 0.000 0.000 0.252 100 A C 1.552 179.225 177.584 0.149 0.000 0.872 100 A CA 2.067 54.222 52.037 0.195 0.000 1.417 100 A CB -1.173 17.908 19.000 0.136 0.000 1.002 100 A HN 0.421 nan 8.150 nan 0.000 0.777 101 K N -0.751 119.759 120.400 0.182 0.000 1.993 101 K HA 0.089 4.410 4.320 0.000 0.000 0.222 101 K C 1.030 177.704 176.600 0.124 0.000 1.021 101 K CA 1.130 57.513 56.287 0.160 0.000 1.023 101 K CB -0.229 32.403 32.500 0.219 0.000 0.799 101 K HN 0.451 nan 8.250 nan 0.000 0.444 102 K N -0.201 120.273 120.400 0.124 0.000 3.104 102 K HA -0.258 4.062 4.320 0.000 0.000 0.285 102 K C 1.109 177.746 176.600 0.062 0.000 1.136 102 K CA 0.813 57.150 56.287 0.083 0.000 0.842 102 K CB -1.477 31.063 32.500 0.066 0.000 1.217 102 K HN 0.403 nan 8.250 nan 0.000 0.467 103 I N 0.170 120.780 120.570 0.067 0.000 2.202 103 I HA -0.244 3.927 4.170 0.000 0.000 0.242 103 I C 2.280 178.417 176.117 0.033 0.000 1.091 103 I CA 1.741 63.070 61.300 0.048 0.000 1.368 103 I CB -0.098 37.932 38.000 0.050 0.000 1.058 103 I HN 0.346 nan 8.210 nan 0.000 0.410 104 A N -0.150 122.690 122.820 0.033 0.000 1.933 104 A HA -0.294 4.026 4.320 0.000 0.000 0.218 104 A C 2.179 179.769 177.584 0.010 0.000 1.175 104 A CA 1.933 53.981 52.037 0.018 0.000 0.628 104 A CB -0.728 18.281 19.000 0.015 0.000 0.814 104 A HN 0.565 nan 8.150 nan 0.000 0.444 105 Q N -0.186 119.623 119.800 0.015 0.000 2.061 105 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 105 Q C 2.233 178.235 176.000 0.004 0.000 0.984 105 Q CA 2.157 57.964 55.803 0.006 0.000 0.846 105 Q CB -0.282 28.463 28.738 0.010 0.000 0.902 105 Q HN 0.642 nan 8.270 nan 0.000 0.421 106 R N -0.151 120.356 120.500 0.012 0.000 2.092 106 R HA -0.138 4.202 4.340 0.000 0.000 0.231 106 R C 1.923 178.223 176.300 0.001 0.000 1.119 106 R CA 1.558 57.663 56.100 0.008 0.000 0.970 106 R CB -0.037 30.273 30.300 0.017 0.000 0.864 106 R HN 0.408 nan 8.270 nan 0.000 0.440 107 E N -0.288 119.913 120.200 0.002 0.000 2.085 107 E HA -0.203 4.147 4.350 0.000 0.000 0.194 107 E C 2.118 178.711 176.600 -0.011 0.000 0.994 107 E CA 0.866 57.264 56.400 -0.003 0.000 0.801 107 E CB 0.016 29.715 29.700 -0.002 0.000 0.743 107 E HN 0.159 nan 8.360 nan 0.000 0.453 108 R N 0.851 121.342 120.500 -0.014 0.000 2.073 108 R HA -0.083 4.257 4.340 0.000 0.000 0.234 108 R C 2.187 178.467 176.300 -0.032 0.000 1.134 108 R CA 1.154 57.241 56.100 -0.022 0.000 0.952 108 R CB -0.566 29.721 30.300 -0.023 0.000 0.850 108 R HN 0.214 nan 8.270 nan 0.000 0.433 109 R N 0.487 120.968 120.500 -0.031 0.000 2.091 109 R HA -0.018 4.322 4.340 0.000 0.000 0.238 109 R C 2.137 178.411 176.300 -0.043 0.000 1.136 109 R CA 1.488 57.562 56.100 -0.043 0.000 0.959 109 R CB -1.096 29.183 30.300 -0.034 0.000 0.856 109 R HN 0.216 nan 8.270 nan 0.000 0.437 110 A N 2.215 125.020 122.820 -0.025 0.000 1.877 110 A HA 0.086 4.406 4.320 0.000 0.000 0.216 110 A C 1.446 179.020 177.584 -0.016 0.000 1.186 110 A CA 1.164 53.191 52.037 -0.016 0.000 0.620 110 A CB -0.568 18.428 19.000 -0.006 0.000 0.822 110 A HN 0.389 nan 8.150 nan 0.000 0.443 111 A N -0.302 122.507 122.820 -0.019 0.000 2.475 111 A HA 0.537 4.857 4.320 0.000 0.000 0.293 111 A C -0.043 177.523 177.584 -0.030 0.000 1.252 111 A CA 0.289 52.315 52.037 -0.018 0.000 0.920 111 A CB -0.813 18.177 19.000 -0.017 0.000 1.125 111 A HN 0.723 nan 8.150 nan 0.000 0.528 112 L N 3.033 124.244 121.223 -0.020 0.000 2.470 112 L HA 0.068 4.408 4.340 0.000 0.000 0.301 112 L C -0.279 176.636 176.870 0.075 0.000 1.276 112 L CA -0.124 54.687 54.840 -0.048 0.000 0.644 112 L CB 0.152 42.098 42.059 -0.188 0.000 0.965 112 L HN 0.693 nan 8.230 nan 0.000 0.516 113 T N -3.772 110.860 114.554 0.130 0.000 2.772 113 T HA 0.833 5.183 4.350 0.000 0.000 0.288 113 T C -0.639 174.151 174.700 0.150 0.000 0.994 113 T CA -0.420 61.823 62.100 0.239 0.000 0.951 113 T CB 2.528 71.476 68.868 0.134 0.000 0.933 113 T HN 0.149 nan 8.240 nan 0.000 0.447 114 D N 0.525 121.066 120.400 0.235 0.000 3.010 114 D HA 0.384 5.024 4.640 0.000 0.000 0.353 114 D C -0.305 176.137 176.300 0.236 0.000 1.415 114 D CA -0.697 53.321 54.000 0.031 0.000 0.864 114 D CB 0.320 41.148 40.800 0.047 0.000 1.445 114 D HN 0.338 nan 8.370 nan 0.000 0.516 115 F N 0.604 120.614 119.950 0.100 0.000 2.480 115 F HA 0.243 4.770 4.527 0.000 0.000 0.280 115 F C 2.118 177.996 175.800 0.130 0.000 1.002 115 F CA 0.676 58.715 58.000 0.065 0.000 1.325 115 F CB -0.481 38.533 39.000 0.024 0.000 1.134 115 F HN 0.295 nan 8.300 nan 0.000 0.646 116 E N 0.313 120.693 120.200 0.299 0.000 2.110 116 E HA -0.167 4.183 4.350 0.000 0.000 0.193 116 E C 2.212 178.903 176.600 0.152 0.000 0.988 116 E CA 0.891 57.400 56.400 0.183 0.000 0.804 116 E CB -0.157 29.614 29.700 0.118 0.000 0.745 116 E HN 0.339 nan 8.360 nan 0.000 0.458 117 R N -0.034 120.558 120.500 0.153 0.000 2.092 117 R HA -0.071 4.269 4.340 0.000 0.000 0.231 117 R C 2.200 178.516 176.300 0.025 0.000 1.119 117 R CA 0.920 57.063 56.100 0.071 0.000 0.970 117 R CB -0.313 30.007 30.300 0.034 0.000 0.864 117 R HN 0.154 nan 8.270 nan 0.000 0.440 118 F N 1.750 121.726 119.950 0.043 0.000 2.171 118 F HA -0.200 4.327 4.527 0.000 0.000 0.300 118 F C 2.511 178.326 175.800 0.025 0.000 1.090 118 F CA 1.529 59.551 58.000 0.037 0.000 1.293 118 F CB -0.070 38.964 39.000 0.056 0.000 1.013 118 F HN 0.018 nan 8.300 nan 0.000 0.486 119 Q N -0.468 119.461 119.800 0.215 0.000 2.124 119 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 119 Q C 2.305 178.339 176.000 0.057 0.000 0.977 119 Q CA 1.671 57.546 55.803 0.120 0.000 0.850 119 Q CB -0.491 28.305 28.738 0.095 0.000 0.901 119 Q HN 0.251 nan 8.270 nan 0.000 0.429 120 V N 0.729 120.666 119.914 0.037 0.000 2.332 120 V HA -0.305 3.815 4.120 0.000 0.000 0.248 120 V C 2.193 178.275 176.094 -0.021 0.000 1.055 120 V CA 1.891 64.193 62.300 0.003 0.000 1.038 120 V CB -0.501 31.322 31.823 -0.001 0.000 0.651 120 V HN 0.444 nan 8.190 nan 0.000 0.450 121 M N 0.444 120.015 119.600 -0.047 0.000 2.117 121 M HA -0.120 4.360 4.480 0.000 0.000 0.262 121 M C 1.972 178.250 176.300 -0.037 0.000 1.065 121 M CA 1.985 57.240 55.300 -0.075 0.000 1.114 121 M CB -0.543 31.957 32.600 -0.166 0.000 1.361 121 M HN 0.129 nan 8.290 nan 0.000 0.408 122 V N 0.582 120.491 119.914 -0.008 0.000 2.392 122 V HA -0.281 3.839 4.120 0.000 0.000 0.249 122 V C 2.462 178.540 176.094 -0.027 0.000 1.059 122 V CA 1.941 64.236 62.300 -0.010 0.000 1.051 122 V CB -1.193 30.634 31.823 0.006 0.000 0.658 122 V HN 0.583 nan 8.190 nan 0.000 0.455 123 L N -0.382 120.830 121.223 -0.017 0.000 2.046 123 L HA -0.187 4.153 4.340 0.000 0.000 0.208 123 L C 2.825 179.685 176.870 -0.017 0.000 1.077 123 L CA 1.720 56.549 54.840 -0.018 0.000 0.747 123 L CB -0.715 41.339 42.059 -0.008 0.000 0.896 123 L HN 0.248 nan 8.230 nan 0.000 0.432 124 R N 0.331 120.822 120.500 -0.015 0.000 2.091 124 R HA -0.204 4.136 4.340 0.000 0.000 0.238 124 R C 2.333 178.635 176.300 0.004 0.000 1.136 124 R CA 1.464 57.559 56.100 -0.008 0.000 0.959 124 R CB -0.311 29.980 30.300 -0.015 0.000 0.856 124 R HN 0.142 nan 8.270 nan 0.000 0.437 125 K N 0.911 121.311 120.400 0.001 0.000 2.097 125 K HA -0.152 4.168 4.320 0.000 0.000 0.206 125 K C 2.122 178.731 176.600 0.015 0.000 1.049 125 K CA 1.380 57.681 56.287 0.022 0.000 0.933 125 K CB 0.074 32.594 32.500 0.034 0.000 0.717 125 K HN 0.167 nan 8.250 nan 0.000 0.442 126 Q N -0.013 119.758 119.800 -0.049 0.000 2.124 126 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 126 Q C 1.787 177.805 176.000 0.030 0.000 0.977 126 Q CA 1.694 57.450 55.803 -0.079 0.000 0.850 126 Q CB 0.013 28.691 28.738 -0.100 0.000 0.901 126 Q HN 0.246 nan 8.270 nan 0.000 0.429 127 K N 0.042 120.459 120.400 0.029 0.000 2.097 127 K HA -0.174 4.146 4.320 0.000 0.000 0.206 127 K C 2.051 178.691 176.600 0.066 0.000 1.049 127 K CA 1.098 57.411 56.287 0.043 0.000 0.933 127 K CB -0.093 32.420 32.500 0.022 0.000 0.717 127 K HN -0.058 nan 8.250 nan 0.000 0.442 128 R N 0.132 120.678 120.500 0.078 0.000 2.081 128 R HA -0.157 4.183 4.340 0.000 0.000 0.235 128 R C 1.966 178.351 176.300 0.141 0.000 1.131 128 R CA 1.454 57.608 56.100 0.090 0.000 0.960 128 R CB -0.653 29.697 30.300 0.082 0.000 0.856 128 R HN 0.210 nan 8.270 nan 0.000 0.436 129 Y N 0.024 120.324 120.300 0.000 0.000 2.145 129 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 129 Y C 2.511 178.412 175.900 0.001 0.000 1.145 129 Y CA 2.225 60.326 58.100 0.001 0.000 1.148 129 Y CB -0.783 37.679 38.460 0.003 0.000 0.981 129 Y HN 0.153 nan 8.280 nan 0.000 0.507 130 T N -0.876 113.789 114.554 0.185 0.000 2.821 130 T HA -0.142 4.208 4.350 0.000 0.000 0.267 130 T C 2.122 176.849 174.700 0.044 0.000 1.046 130 T CA 1.699 63.853 62.100 0.090 0.000 1.139 130 T CB -0.796 68.118 68.868 0.077 0.000 0.871 130 T HN 0.289 nan 8.240 nan 0.000 0.454 131 V N -0.406 119.533 119.914 0.043 0.000 2.427 131 V HA -0.047 4.074 4.120 0.000 0.000 0.248 131 V C 2.287 178.384 176.094 0.004 0.000 1.051 131 V CA 1.754 64.066 62.300 0.020 0.000 1.048 131 V CB -0.820 31.013 31.823 0.018 0.000 0.666 131 V HN 0.382 nan 8.190 nan 0.000 0.456 132 K N 0.663 121.060 120.400 -0.006 0.000 2.057 132 K HA -0.150 4.170 4.320 0.000 0.000 0.207 132 K C 2.409 178.976 176.600 -0.054 0.000 1.049 132 K CA 1.801 58.065 56.287 -0.040 0.000 0.931 132 K CB -0.352 32.099 32.500 -0.081 0.000 0.714 132 K HN 0.506 nan 8.250 nan 0.000 0.440 133 K N 1.245 121.611 120.400 -0.057 0.000 2.057 133 K HA -0.135 4.185 4.320 0.000 0.000 0.207 133 K C 2.025 178.610 176.600 -0.024 0.000 1.049 133 K CA 1.612 57.870 56.287 -0.048 0.000 0.931 133 K CB -0.155 32.331 32.500 -0.025 0.000 0.714 133 K HN 0.122 nan 8.250 nan 0.000 0.440 134 A N 1.729 124.542 122.820 -0.011 0.000 1.902 134 A HA -0.103 4.217 4.320 0.000 0.000 0.217 134 A C 2.362 179.940 177.584 -0.010 0.000 1.181 134 A CA 1.286 53.320 52.037 -0.005 0.000 0.623 134 A CB -0.549 18.452 19.000 0.002 0.000 0.818 134 A HN 0.338 nan 8.150 nan 0.000 0.443 135 L N -0.804 120.411 121.223 -0.014 0.000 2.046 135 L HA -0.205 4.135 4.340 0.000 0.000 0.208 135 L C 3.085 179.943 176.870 -0.019 0.000 1.077 135 L CA 1.067 55.897 54.840 -0.016 0.000 0.747 135 L CB -0.556 41.492 42.059 -0.017 0.000 0.896 135 L HN 0.438 nan 8.230 nan 0.000 0.432 136 A N -0.890 121.914 122.820 -0.027 0.000 1.933 136 A HA -0.204 4.116 4.320 0.000 0.000 0.218 136 A C 1.729 179.301 177.584 -0.020 0.000 1.175 136 A CA 2.001 54.021 52.037 -0.028 0.000 0.628 136 A CB 0.029 19.006 19.000 -0.038 0.000 0.814 136 A HN 0.477 nan 8.150 nan 0.000 0.444 137 K N -3.454 116.936 120.400 -0.017 0.000 3.729 137 K HA -0.156 4.164 4.320 0.000 0.000 0.446 137 K C 0.920 177.514 176.600 -0.009 0.000 0.353 137 K CA 1.117 57.397 56.287 -0.011 0.000 1.958 137 K CB -2.562 29.932 32.500 -0.009 0.000 0.563 137 K HN 1.120 nan 8.250 nan 0.000 0.458 138 A N 0.000 122.813 122.820 -0.011 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 138 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486