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 2q5a_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.935 176.870 0.108 0.000 1.165 7 L CA 0.000 54.851 54.840 0.018 0.000 0.813 7 L CB 0.000 42.116 42.059 0.096 0.000 0.961 8 P HA 0.170 nan 4.420 nan 0.000 0.270 8 P C -2.557 174.946 177.300 0.338 0.000 1.227 8 P CA -0.866 62.363 63.100 0.215 0.000 0.788 8 P CB -0.325 31.497 31.700 0.204 0.000 0.926 9 P HA 0.020 nan 4.420 nan 0.000 0.253 9 P C 0.808 178.031 177.300 -0.129 0.000 1.159 9 P CA 1.852 64.973 63.100 0.036 0.000 0.779 9 P CB -0.466 31.237 31.700 0.004 0.000 0.745 10 G N 1.245 109.946 108.800 -0.165 0.000 2.148 10 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.203 10 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.203 10 G C -0.485 174.128 174.900 -0.479 0.000 0.993 10 G CA -0.868 43.924 45.100 -0.513 0.000 0.661 10 G HN 0.365 nan 8.290 nan 0.000 0.518 11 W N 1.390 122.659 121.300 -0.052 0.000 2.438 11 W HA 0.642 5.301 4.660 -0.002 0.000 0.324 11 W C 0.570 177.156 176.519 0.112 0.000 1.119 11 W CA -0.282 57.072 57.345 0.014 0.000 1.221 11 W CB 0.969 30.440 29.460 0.019 0.000 1.253 11 W HN 0.385 nan 8.180 nan 0.000 0.555 12 E N 1.542 122.004 120.200 0.438 0.000 2.367 12 E HA 0.414 4.763 4.350 -0.002 0.000 0.273 12 E C -1.423 175.336 176.600 0.265 0.000 0.903 12 E CA -1.236 55.350 56.400 0.310 0.000 0.764 12 E CB 1.895 31.737 29.700 0.237 0.000 1.252 12 E HN 0.328 nan 8.360 nan 0.000 0.446 13 K N 1.332 121.803 120.400 0.117 0.000 2.298 13 K HA 0.553 4.872 4.320 -0.002 0.000 0.280 13 K C -1.075 175.377 176.600 -0.246 0.000 1.032 13 K CA -0.060 56.134 56.287 -0.155 0.000 0.958 13 K CB 1.072 33.517 32.500 -0.092 0.000 0.978 13 K HN 0.608 nan 8.250 nan 0.000 0.472 14 A N 3.683 126.189 122.820 -0.524 0.000 2.524 14 A HA 0.709 5.028 4.320 -0.002 0.000 0.286 14 A C -1.616 175.727 177.584 -0.402 0.000 1.203 14 A CA -0.951 50.764 52.037 -0.537 0.000 0.736 14 A CB 1.482 19.956 19.000 -0.876 0.000 1.322 14 A HN 0.732 nan 8.150 nan 0.000 0.424 15 M N 0.756 120.293 119.600 -0.104 0.000 2.259 15 M HA 0.484 4.962 4.480 -0.002 0.000 0.304 15 M C -0.023 176.493 176.300 0.361 0.000 1.019 15 M CA -0.092 55.295 55.300 0.145 0.000 0.922 15 M CB 2.041 34.685 32.600 0.074 0.000 1.600 15 M HN 0.817 nan 8.290 nan 0.000 0.433 16 S N 3.089 119.056 115.700 0.446 0.000 2.525 16 S HA 0.133 4.602 4.470 -0.002 0.000 0.285 16 S C 1.060 175.761 174.600 0.167 0.000 1.283 16 S CA 0.293 58.659 58.200 0.276 0.000 1.072 16 S CB 0.434 63.835 63.200 0.335 0.000 0.867 16 S HN 0.924 nan 8.310 nan 0.000 0.492 17 R N 2.385 122.948 120.500 0.105 0.000 2.148 17 R HA -0.050 4.289 4.340 -0.002 0.000 0.227 17 R C 2.300 178.633 176.300 0.055 0.000 1.103 17 R CA 1.561 57.701 56.100 0.066 0.000 0.983 17 R CB -0.127 30.195 30.300 0.037 0.000 0.874 17 R HN 0.840 nan 8.270 nan 0.000 0.451 18 S N -1.308 114.427 115.700 0.060 0.000 2.470 18 S HA -0.025 4.444 4.470 -0.002 0.000 0.222 18 S C 1.751 176.387 174.600 0.060 0.000 1.024 18 S CA 0.709 58.940 58.200 0.051 0.000 0.931 18 S CB 0.524 63.751 63.200 0.044 0.000 0.791 18 S HN 0.262 nan 8.310 nan 0.000 0.513 19 S N -0.322 115.432 115.700 0.091 0.000 2.593 19 S HA 0.515 4.983 4.470 -0.002 0.000 0.235 19 S C 1.641 176.283 174.600 0.071 0.000 1.059 19 S CA 0.769 59.013 58.200 0.073 0.000 0.953 19 S CB -0.024 63.218 63.200 0.070 0.000 0.897 19 S HN 1.427 nan 8.310 nan 0.000 0.507 20 G N 1.706 110.571 108.800 0.108 0.000 2.199 20 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.254 20 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.254 20 G C 0.116 175.087 174.900 0.118 0.000 0.982 20 G CA 0.285 45.443 45.100 0.096 0.000 0.632 20 G HN 0.809 nan 8.290 nan 0.000 0.529 21 R N 0.730 121.324 120.500 0.156 0.000 2.490 21 R HA 0.531 4.870 4.340 -0.002 0.000 0.280 21 R C 1.245 177.751 176.300 0.343 0.000 1.077 21 R CA 0.070 56.270 56.100 0.166 0.000 1.065 21 R CB 0.823 31.124 30.300 0.002 0.000 1.003 21 R HN 0.734 nan 8.270 nan 0.000 0.470 22 V N 3.332 123.384 119.914 0.230 0.000 2.740 22 V HA 0.304 4.423 4.120 -0.002 0.000 0.303 22 V C -0.596 175.684 176.094 0.311 0.000 1.054 22 V CA -0.115 62.272 62.300 0.146 0.000 1.106 22 V CB 0.182 31.990 31.823 -0.025 0.000 0.957 22 V HN 0.832 nan 8.190 nan 0.000 0.486 23 Y N 2.510 122.745 120.300 -0.107 0.000 2.818 23 Y HA 0.850 5.399 4.550 -0.002 0.000 0.322 23 Y C -1.587 174.021 175.900 -0.487 0.000 1.323 23 Y CA -2.244 55.758 58.100 -0.163 0.000 1.090 23 Y CB 1.352 39.655 38.460 -0.262 0.000 1.328 23 Y HN 0.563 nan 8.280 nan 0.000 0.482 24 Y N 1.174 121.591 120.300 0.195 0.000 2.409 24 Y HA 0.596 5.146 4.550 -0.001 0.000 0.343 24 Y C -1.256 174.975 175.900 0.551 0.000 0.973 24 Y CA -1.105 57.132 58.100 0.229 0.000 1.064 24 Y CB 2.130 40.651 38.460 0.102 0.000 1.207 24 Y HN 0.652 nan 8.280 nan 0.000 0.452 25 F N 3.479 123.702 119.950 0.454 0.000 2.551 25 F HA 0.515 5.041 4.527 -0.002 0.000 0.316 25 F C -1.233 174.584 175.800 0.028 0.000 1.089 25 F CA -0.986 57.175 58.000 0.268 0.000 0.915 25 F CB 1.489 40.557 39.000 0.114 0.000 1.186 25 F HN 0.489 nan 8.300 nan 0.000 0.456 26 N N 3.532 121.396 118.700 -1.392 0.000 2.446 26 N HA 0.128 4.867 4.740 -0.002 0.000 0.265 26 N C 0.097 174.677 175.510 -1.550 0.000 0.975 26 N CA -0.290 51.810 53.050 -1.582 0.000 0.928 26 N CB 0.809 38.112 38.487 -1.974 0.000 1.160 26 N HN 0.940 nan 8.380 nan 0.000 0.495 27 H N 2.768 121.264 119.070 -0.957 0.000 2.547 27 H HA 0.264 4.819 4.556 -0.002 0.000 0.266 27 H C 1.049 176.209 175.328 -0.279 0.000 0.988 27 H CA 0.489 56.241 56.048 -0.493 0.000 1.147 27 H CB 0.201 29.920 29.762 -0.072 0.000 1.365 27 H HN 0.504 nan 8.280 nan 0.000 0.589 28 I N 0.306 120.484 120.570 -0.654 0.000 2.810 28 I HA -0.053 4.116 4.170 -0.002 0.000 0.262 28 I C 1.926 177.879 176.117 -0.273 0.000 1.131 28 I CA 1.198 62.272 61.300 -0.377 0.000 1.453 28 I CB 0.101 37.851 38.000 -0.418 0.000 1.161 28 I HN 0.473 nan 8.210 nan 0.000 0.444 29 T N -3.497 110.824 114.554 -0.388 0.000 3.022 29 T HA 0.184 4.533 4.350 -0.002 0.000 0.250 29 T C 0.747 175.330 174.700 -0.195 0.000 1.060 29 T CA 0.193 62.131 62.100 -0.269 0.000 1.013 29 T CB -0.329 68.361 68.868 -0.297 0.000 0.982 29 T HN 0.357 nan 8.240 nan 0.000 0.508 30 N N 0.771 119.307 118.700 -0.273 0.000 2.753 30 N HA -0.155 4.584 4.740 -0.002 0.000 0.251 30 N C 0.127 175.646 175.510 0.016 0.000 1.097 30 N CA 0.063 53.089 53.050 -0.041 0.000 0.786 30 N CB -1.431 37.172 38.487 0.193 0.000 1.137 30 N HN 0.791 nan 8.380 nan 0.000 0.566 31 A N 0.708 123.418 122.820 -0.182 0.000 2.407 31 A HA 0.618 4.937 4.320 -0.002 0.000 0.248 31 A C 0.580 178.244 177.584 0.132 0.000 1.082 31 A CA 0.505 52.530 52.037 -0.019 0.000 0.785 31 A CB 0.560 19.541 19.000 -0.032 0.000 1.020 31 A HN 0.409 nan 8.150 nan 0.000 0.489 32 S N 0.875 116.733 115.700 0.264 0.000 2.540 32 S HA 0.715 5.184 4.470 -0.002 0.000 0.275 32 S C -0.922 173.811 174.600 0.221 0.000 1.123 32 S CA -0.730 57.699 58.200 0.382 0.000 0.907 32 S CB 1.536 64.947 63.200 0.351 0.000 1.081 32 S HN 1.150 nan 8.310 nan 0.000 0.476 33 Q N 0.681 120.640 119.800 0.265 0.000 2.482 33 Q HA 0.442 4.781 4.340 -0.002 0.000 0.286 33 Q C -1.047 175.046 176.000 0.155 0.000 1.007 33 Q CA -1.140 54.736 55.803 0.122 0.000 0.801 33 Q CB 0.568 29.417 28.738 0.185 0.000 1.455 33 Q HN 0.698 nan 8.270 nan 0.000 0.398 34 W N 0.891 122.342 121.300 0.252 0.000 2.494 34 W HA 0.133 4.791 4.660 -0.002 0.000 0.286 34 W C 0.506 177.210 176.519 0.308 0.000 1.218 34 W CA 0.058 57.558 57.345 0.259 0.000 1.313 34 W CB 0.606 30.155 29.460 0.148 0.000 1.105 34 W HN 0.550 nan 8.180 nan 0.000 0.561 35 E N 1.148 121.579 120.200 0.385 0.000 2.366 35 E HA 0.109 4.458 4.350 -0.002 0.000 0.266 35 E C 0.064 176.571 176.600 -0.154 0.000 1.051 35 E CA -0.670 55.830 56.400 0.167 0.000 0.884 35 E CB 0.659 30.389 29.700 0.051 0.000 1.006 35 E HN -0.162 nan 8.360 nan 0.000 0.417 36 R N 3.631 123.893 120.500 -0.398 0.000 2.458 36 R HA 0.053 4.392 4.340 -0.002 0.000 0.303 36 R C -2.003 173.843 176.300 -0.757 0.000 1.013 36 R CA -1.203 54.277 56.100 -1.033 0.000 1.026 36 R CB 0.222 30.166 30.300 -0.592 0.000 0.948 36 R HN 0.271 nan 8.270 nan 0.000 0.417 37 P HA -0.044 nan 4.420 nan 0.000 0.266 37 P C -0.443 176.538 177.300 -0.531 0.000 1.195 37 P CA 0.014 62.572 63.100 -0.902 0.000 0.768 37 P CB 1.336 31.982 31.700 -1.757 0.000 0.838 52 P HA 0.193 nan 4.420 nan 0.000 0.269 52 P C 0.165 177.598 177.300 0.221 0.000 1.215 52 P CA 0.102 63.273 63.100 0.118 0.000 0.780 52 P CB 1.169 32.893 31.700 0.039 0.000 0.898 53 A N 2.981 125.885 122.820 0.140 0.000 1.898 53 A HA 0.001 4.320 4.320 -0.002 0.000 0.214 53 A C 1.135 178.859 177.584 0.232 0.000 1.183 53 A CA 0.927 53.049 52.037 0.142 0.000 0.622 53 A CB -0.042 18.997 19.000 0.064 0.000 0.824 53 A HN 0.583 nan 8.150 nan 0.000 0.444 54 R N -1.126 119.456 120.500 0.137 0.000 2.795 54 R HA 0.541 4.880 4.340 -0.002 0.000 0.275 54 R C -1.315 174.844 176.300 -0.235 0.000 0.981 54 R CA -0.307 55.815 56.100 0.036 0.000 0.917 54 R CB 2.241 32.531 30.300 -0.017 0.000 1.202 54 R HN 0.279 nan 8.270 nan 0.000 0.469 55 V N -1.336 118.211 119.914 -0.612 0.000 3.040 55 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 55 V C -0.656 174.988 176.094 -0.751 0.000 1.115 55 V CA -1.148 60.710 62.300 -0.736 0.000 0.998 55 V CB 2.297 33.495 31.823 -1.042 0.000 1.042 55 V HN 0.753 nan 8.190 nan 0.000 0.433 56 R N 1.070 121.295 120.500 -0.459 0.000 2.494 56 R HA 0.805 5.144 4.340 -0.002 0.000 0.305 56 R C -1.573 174.623 176.300 -0.173 0.000 0.959 56 R CA -0.198 55.738 56.100 -0.274 0.000 0.864 56 R CB 1.545 31.765 30.300 -0.132 0.000 1.159 56 R HN 1.000 nan 8.270 nan 0.000 0.446 57 C N 1.476 120.794 119.300 0.030 0.000 2.898 57 C HA 0.603 5.062 4.460 -0.002 0.000 0.304 57 C C -0.364 174.752 174.990 0.211 0.000 1.237 57 C CA -0.568 58.519 59.018 0.115 0.000 1.529 57 C CB 2.389 30.277 27.740 0.246 0.000 2.021 57 C HN 0.856 nan 8.230 nan 0.000 0.474 58 S N 0.857 116.653 115.700 0.161 0.000 2.681 58 S HA 0.821 5.290 4.470 -0.002 0.000 0.299 58 S C -0.825 174.087 174.600 0.521 0.000 1.113 58 S CA -0.415 57.984 58.200 0.331 0.000 1.013 58 S CB 1.230 64.621 63.200 0.319 0.000 1.076 58 S HN 0.958 nan 8.310 nan 0.000 0.534 59 H N -0.112 119.279 119.070 0.535 0.000 3.008 59 H HA 0.618 5.172 4.556 -0.002 0.000 0.354 59 H C -1.941 173.659 175.328 0.454 0.000 1.252 59 H CA -1.174 55.236 56.048 0.603 0.000 1.117 59 H CB 0.625 30.771 29.762 0.639 0.000 1.857 59 H HN 0.569 nan 8.280 nan 0.000 0.547 60 L N 2.724 124.032 121.223 0.142 0.000 2.343 60 L HA 0.426 4.765 4.340 -0.002 0.000 0.278 60 L C -1.531 175.261 176.870 -0.130 0.000 0.996 60 L CA -1.102 53.633 54.840 -0.174 0.000 0.831 60 L CB 1.218 43.142 42.059 -0.225 0.000 1.232 60 L HN 0.531 nan 8.230 nan 0.000 0.413 61 L N 6.027 127.086 121.223 -0.274 0.000 2.307 61 L HA 0.591 4.930 4.340 -0.002 0.000 0.284 61 L C -1.086 175.708 176.870 -0.127 0.000 1.023 61 L CA -0.193 54.513 54.840 -0.224 0.000 0.810 61 L CB 1.858 43.781 42.059 -0.227 0.000 1.231 61 L HN 0.348 nan 8.230 nan 0.000 0.423 62 V N 5.679 125.530 119.914 -0.104 0.000 2.350 62 V HA 0.431 4.550 4.120 -0.002 0.000 0.285 62 V C 0.222 176.269 176.094 -0.079 0.000 1.014 62 V CA -0.818 61.456 62.300 -0.043 0.000 0.831 62 V CB 1.109 32.948 31.823 0.028 0.000 1.000 62 V HN 0.733 nan 8.190 nan 0.000 0.433 63 K N 3.124 123.463 120.400 -0.101 0.000 2.107 63 K HA 0.602 4.921 4.320 -0.002 0.000 0.251 63 K C -0.411 176.135 176.600 -0.090 0.000 1.012 63 K CA -0.496 55.689 56.287 -0.170 0.000 0.920 63 K CB 0.888 33.295 32.500 -0.156 0.000 1.033 63 K HN 0.973 nan 8.250 nan 0.000 0.478 64 H N -3.240 115.820 119.070 -0.016 0.000 2.943 64 H HA 0.182 4.737 4.556 -0.002 0.000 0.323 64 H C 0.606 175.935 175.328 0.000 0.000 1.296 64 H CA -0.661 55.383 56.048 -0.007 0.000 1.155 64 H CB 0.727 30.495 29.762 0.011 0.000 1.882 64 H HN 0.468 nan 8.280 nan 0.000 0.553 65 S N -1.040 114.788 115.700 0.213 0.000 2.442 65 S HA -0.203 4.266 4.470 -0.002 0.000 0.236 65 S C 1.042 175.729 174.600 0.145 0.000 1.007 65 S CA 1.484 59.757 58.200 0.122 0.000 0.965 65 S CB -0.462 62.788 63.200 0.084 0.000 0.773 65 S HN 0.698 nan 8.310 nan 0.000 0.504 66 Q N 1.002 121.000 119.800 0.330 0.000 2.319 66 Q HA 0.308 4.647 4.340 -0.002 0.000 0.202 66 Q C -0.149 175.924 176.000 0.121 0.000 0.896 66 Q CA -0.262 55.688 55.803 0.246 0.000 0.942 66 Q CB 0.406 29.309 28.738 0.276 0.000 1.083 66 Q HN 0.442 nan 8.270 nan 0.000 0.510 67 S N 0.772 116.391 115.700 -0.136 0.000 2.563 67 S HA -0.013 4.456 4.470 -0.002 0.000 0.284 67 S C 1.088 175.649 174.600 -0.065 0.000 1.331 67 S CA -0.151 57.911 58.200 -0.229 0.000 1.047 67 S CB 0.971 63.979 63.200 -0.319 0.000 0.859 67 S HN 0.387 nan 8.310 nan 0.000 0.514 68 R N 1.520 121.999 120.500 -0.034 0.000 2.119 68 R HA -0.100 4.239 4.340 -0.002 0.000 0.246 68 R C 0.677 176.969 176.300 -0.013 0.000 1.146 68 R CA 1.412 57.508 56.100 -0.006 0.000 0.962 68 R CB 0.103 30.405 30.300 0.003 0.000 0.863 68 R HN 0.376 nan 8.270 nan 0.000 0.442 69 R N 0.463 120.947 120.500 -0.027 0.000 2.443 69 R HA 0.231 4.570 4.340 -0.002 0.000 0.287 69 R C -2.487 173.791 176.300 -0.037 0.000 1.425 69 R CA -1.915 54.172 56.100 -0.021 0.000 1.300 69 R CB 1.787 32.080 30.300 -0.012 0.000 1.129 69 R HN 0.152 nan 8.270 nan 0.000 0.577 70 P HA 0.083 nan 4.420 nan 0.000 0.226 70 P C -0.689 176.590 177.300 -0.036 0.000 1.783 70 P CA 0.241 63.315 63.100 -0.043 0.000 0.980 70 P CB 0.261 31.947 31.700 -0.023 0.000 1.967 71 S N 0.174 115.850 115.700 -0.039 0.000 2.537 71 S HA 0.665 5.134 4.470 -0.002 0.000 0.271 71 S C -0.932 173.645 174.600 -0.037 0.000 1.148 71 S CA -0.262 57.917 58.200 -0.034 0.000 0.868 71 S CB 1.344 64.537 63.200 -0.013 0.000 1.115 71 S HN 0.342 nan 8.310 nan 0.000 0.461 72 S N 3.153 118.820 115.700 -0.054 0.000 2.688 72 S HA 0.491 4.960 4.470 -0.002 0.000 0.275 72 S C 0.784 175.369 174.600 -0.025 0.000 1.175 72 S CA -0.507 57.665 58.200 -0.046 0.000 0.818 72 S CB 0.138 63.247 63.200 -0.153 0.000 1.157 72 S HN 1.223 nan 8.310 nan 0.000 0.482 73 W N 1.078 122.369 121.300 -0.015 0.000 2.421 73 W HA 0.015 4.673 4.660 -0.002 0.000 0.270 73 W C 1.179 177.691 176.519 -0.012 0.000 1.233 73 W CA 0.871 58.207 57.345 -0.015 0.000 1.226 73 W CB -0.813 28.634 29.460 -0.022 0.000 1.121 73 W HN 0.652 nan 8.180 nan 0.000 0.579 74 R N 0.528 120.533 120.500 -0.825 0.000 2.127 74 R HA 0.053 4.392 4.340 -0.002 0.000 0.217 74 R C 0.661 176.765 176.300 -0.327 0.000 1.074 74 R CA 0.891 56.500 56.100 -0.818 0.000 0.991 74 R CB 0.010 29.751 30.300 -0.932 0.000 0.895 74 R HN 0.197 nan 8.270 nan 0.000 0.450 75 Q N -0.164 119.501 119.800 -0.224 0.000 2.313 75 Q HA 0.039 4.378 4.340 -0.002 0.000 0.255 75 Q C -0.491 175.463 176.000 -0.077 0.000 0.944 75 Q CA -0.175 55.553 55.803 -0.124 0.000 0.881 75 Q CB 2.140 30.803 28.738 -0.125 0.000 1.375 75 Q HN 0.023 nan 8.270 nan 0.000 0.422 76 E N 3.039 123.214 120.200 -0.042 0.000 2.072 76 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 76 E C -0.220 176.366 176.600 -0.023 0.000 0.985 76 E CA 0.895 57.282 56.400 -0.021 0.000 0.801 76 E CB 0.446 30.141 29.700 -0.008 0.000 0.750 76 E HN 0.309 nan 8.360 nan 0.000 0.452 77 K N 1.136 121.521 120.400 -0.025 0.000 2.449 77 K HA 0.280 4.599 4.320 -0.002 0.000 0.257 77 K C -1.170 175.414 176.600 -0.027 0.000 0.989 77 K CA -0.367 55.907 56.287 -0.021 0.000 0.916 77 K CB 0.793 33.285 32.500 -0.013 0.000 1.136 77 K HN 0.038 nan 8.250 nan 0.000 0.439 78 I N 4.483 125.034 120.570 -0.031 0.000 2.337 78 I HA 0.043 4.211 4.170 -0.002 0.000 0.291 78 I C 1.287 177.398 176.117 -0.009 0.000 1.046 78 I CA -0.097 61.184 61.300 -0.032 0.000 1.324 78 I CB 1.469 39.440 38.000 -0.047 0.000 1.409 78 I HN 0.744 nan 8.210 nan 0.000 0.494 79 T N 2.244 116.794 114.554 -0.005 0.000 2.985 79 T HA 0.104 4.452 4.350 -0.002 0.000 0.254 79 T C 0.850 175.559 174.700 0.015 0.000 1.021 79 T CA -0.537 61.567 62.100 0.006 0.000 0.957 79 T CB 0.034 68.901 68.868 -0.002 0.000 1.047 79 T HN 0.617 nan 8.240 nan 0.000 0.511 80 R N 2.483 122.992 120.500 0.015 0.000 2.679 80 R HA 0.330 4.669 4.340 -0.002 0.000 0.268 80 R C 0.247 176.576 176.300 0.047 0.000 1.044 80 R CA -0.044 56.067 56.100 0.018 0.000 1.105 80 R CB -0.323 29.981 30.300 0.007 0.000 0.989 80 R HN 0.246 nan 8.270 nan 0.000 0.447 81 T N -0.952 113.614 114.554 0.019 0.000 2.828 81 T HA 0.074 4.423 4.350 -0.002 0.000 0.290 81 T C 1.064 175.750 174.700 -0.024 0.000 1.019 81 T CA -0.615 61.487 62.100 0.002 0.000 1.031 81 T CB 1.330 70.186 68.868 -0.020 0.000 1.001 81 T HN 0.817 nan 8.240 nan 0.000 0.531 82 K N 0.405 120.710 120.400 -0.159 0.000 2.063 82 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 82 K C 1.918 178.458 176.600 -0.101 0.000 1.048 82 K CA 1.869 57.953 56.287 -0.339 0.000 0.928 82 K CB -0.198 31.983 32.500 -0.531 0.000 0.713 82 K HN 0.701 nan 8.250 nan 0.000 0.442 83 E N 0.849 121.011 120.200 -0.063 0.000 2.077 83 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 83 E C 1.818 178.403 176.600 -0.025 0.000 0.989 83 E CA 1.588 57.973 56.400 -0.025 0.000 0.800 83 E CB -0.046 29.637 29.700 -0.027 0.000 0.746 83 E HN 0.418 nan 8.360 nan 0.000 0.452 84 E N 0.194 120.376 120.200 -0.031 0.000 2.072 84 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 84 E C 2.041 178.612 176.600 -0.048 0.000 0.985 84 E CA 0.922 57.297 56.400 -0.041 0.000 0.801 84 E CB -0.163 29.516 29.700 -0.035 0.000 0.750 84 E HN 0.286 nan 8.360 nan 0.000 0.452 85 A N 1.137 123.948 122.820 -0.015 0.000 1.902 85 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 85 A C 2.155 179.717 177.584 -0.036 0.000 1.181 85 A CA 1.113 53.150 52.037 -0.001 0.000 0.623 85 A CB -0.519 18.542 19.000 0.101 0.000 0.818 85 A HN 0.233 nan 8.150 nan 0.000 0.443 86 L N 0.168 121.380 121.223 -0.017 0.000 2.056 86 L HA -0.124 4.214 4.340 -0.002 0.000 0.207 86 L C 2.155 178.992 176.870 -0.056 0.000 1.078 86 L CA 2.333 57.163 54.840 -0.018 0.000 0.749 86 L CB -0.706 41.397 42.059 0.073 0.000 0.901 86 L HN 0.532 nan 8.230 nan 0.000 0.433 87 E N -0.539 119.618 120.200 -0.070 0.000 2.085 87 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 87 E C 2.261 178.740 176.600 -0.202 0.000 0.994 87 E CA 1.601 57.936 56.400 -0.108 0.000 0.801 87 E CB -0.315 29.326 29.700 -0.098 0.000 0.743 87 E HN 0.499 nan 8.360 nan 0.000 0.453 88 L N 0.767 121.836 121.223 -0.255 0.000 2.017 88 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 88 L C 2.470 178.966 176.870 -0.623 0.000 1.073 88 L CA 0.700 55.239 54.840 -0.502 0.000 0.745 88 L CB -0.339 41.487 42.059 -0.387 0.000 0.894 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 I N 0.162 120.580 120.570 -0.254 0.000 2.163 89 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 89 I C 2.238 178.313 176.117 -0.070 0.000 1.085 89 I CA 1.540 62.800 61.300 -0.067 0.000 1.347 89 I CB -1.151 36.833 38.000 -0.027 0.000 1.044 89 I HN 0.394 nan 8.210 nan 0.000 0.408 90 N N 1.155 119.797 118.700 -0.097 0.000 2.166 90 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 90 N C 1.943 177.409 175.510 -0.072 0.000 1.019 90 N CA 1.519 54.538 53.050 -0.052 0.000 0.856 90 N CB -0.645 37.815 38.487 -0.045 0.000 0.993 90 N HN 0.424 nan 8.380 nan 0.000 0.426 91 G N -0.131 108.560 108.800 -0.182 0.000 2.418 91 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 91 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 91 G C 1.149 176.002 174.900 -0.078 0.000 1.158 91 G CA 0.517 45.507 45.100 -0.183 0.000 0.771 91 G HN 0.254 nan 8.290 nan 0.000 0.545 92 Y N 0.750 121.028 120.300 -0.036 0.000 2.181 92 Y HA 0.026 4.575 4.550 -0.002 0.000 0.288 92 Y C 2.768 178.689 175.900 0.035 0.000 1.146 92 Y CA 0.075 58.169 58.100 -0.009 0.000 1.164 92 Y CB -0.750 37.700 38.460 -0.017 0.000 0.982 92 Y HN 0.126 nan 8.280 nan 0.000 0.515 93 I N -0.049 120.635 120.570 0.190 0.000 2.151 93 I HA -0.406 3.763 4.170 -0.002 0.000 0.243 93 I C 2.389 178.572 176.117 0.111 0.000 1.080 93 I CA 1.616 63.002 61.300 0.144 0.000 1.339 93 I CB -0.543 37.521 38.000 0.107 0.000 1.039 93 I HN 0.318 nan 8.210 nan 0.000 0.409 94 Q N 0.684 120.530 119.800 0.076 0.000 2.061 94 Q HA -0.262 4.077 4.340 -0.002 0.000 0.204 94 Q C 2.251 178.299 176.000 0.080 0.000 0.984 94 Q CA 1.740 57.580 55.803 0.062 0.000 0.846 94 Q CB -0.151 28.606 28.738 0.032 0.000 0.902 94 Q HN 0.493 nan 8.270 nan 0.000 0.421 95 K N 0.228 120.686 120.400 0.097 0.000 2.097 95 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 95 K C 2.004 178.672 176.600 0.112 0.000 1.050 95 K CA 0.983 57.333 56.287 0.104 0.000 0.938 95 K CB -0.045 32.532 32.500 0.129 0.000 0.718 95 K HN 0.188 nan 8.250 nan 0.000 0.442 96 I N 1.250 121.901 120.570 0.135 0.000 2.202 96 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 96 I C 2.137 178.325 176.117 0.118 0.000 1.091 96 I CA 1.316 62.702 61.300 0.143 0.000 1.368 96 I CB -0.116 38.001 38.000 0.194 0.000 1.058 96 I HN 0.084 nan 8.210 nan 0.000 0.410 97 K N 0.532 120.997 120.400 0.108 0.000 2.148 97 K HA -0.118 4.200 4.320 -0.002 0.000 0.204 97 K C 2.231 178.882 176.600 0.086 0.000 1.050 97 K CA 1.726 58.069 56.287 0.094 0.000 0.942 97 K CB -0.163 32.389 32.500 0.087 0.000 0.724 97 K HN 0.385 nan 8.250 nan 0.000 0.446 98 S N -0.562 115.187 115.700 0.081 0.000 2.489 98 S HA 0.012 4.480 4.470 -0.002 0.000 0.228 98 S C 1.543 176.183 174.600 0.067 0.000 0.995 98 S CA 0.802 59.045 58.200 0.071 0.000 0.934 98 S CB 0.044 63.283 63.200 0.064 0.000 0.771 98 S HN 0.450 nan 8.310 nan 0.000 0.522 99 G N 1.048 109.892 108.800 0.073 0.000 2.179 99 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 99 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 99 G C 0.555 175.493 174.900 0.064 0.000 0.977 99 G CA 0.449 45.590 45.100 0.068 0.000 0.641 99 G HN 0.574 nan 8.290 nan 0.000 0.533 100 E N -0.074 120.165 120.200 0.066 0.000 2.110 100 E HA 0.006 4.355 4.350 -0.002 0.000 0.193 100 E C 0.846 177.487 176.600 0.069 0.000 0.988 100 E CA 1.126 57.563 56.400 0.063 0.000 0.804 100 E CB 0.068 29.806 29.700 0.064 0.000 0.745 100 E HN 0.587 nan 8.360 nan 0.000 0.458 101 E N 0.561 120.810 120.200 0.081 0.000 2.367 101 E HA 0.212 4.561 4.350 -0.002 0.000 0.273 101 E C -1.258 175.394 176.600 0.087 0.000 0.903 101 E CA -0.561 55.888 56.400 0.082 0.000 0.764 101 E CB 1.811 31.572 29.700 0.101 0.000 1.252 101 E HN -0.061 nan 8.360 nan 0.000 0.446 102 D N 1.051 121.497 120.400 0.076 0.000 2.264 102 D HA 0.086 4.725 4.640 -0.002 0.000 0.249 102 D C 0.866 177.233 176.300 0.112 0.000 1.070 102 D CA -0.311 53.749 54.000 0.102 0.000 0.912 102 D CB 0.718 41.568 40.800 0.082 0.000 1.193 102 D HN 0.357 nan 8.370 nan 0.000 0.427 103 F N 2.056 122.025 119.950 0.032 0.000 2.091 103 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 103 F C 1.781 177.586 175.800 0.009 0.000 1.103 103 F CA 1.824 59.841 58.000 0.028 0.000 1.228 103 F CB 0.198 39.220 39.000 0.037 0.000 0.984 103 F HN 0.322 nan 8.300 nan 0.000 0.477 104 E N -0.256 120.056 120.200 0.186 0.000 2.110 104 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 104 E C 2.472 179.018 176.600 -0.090 0.000 0.988 104 E CA 1.369 57.814 56.400 0.075 0.000 0.804 104 E CB -0.581 29.198 29.700 0.132 0.000 0.745 104 E HN 0.383 nan 8.360 nan 0.000 0.458 105 S N -0.191 115.466 115.700 -0.071 0.000 2.355 105 S HA -0.071 4.398 4.470 -0.002 0.000 0.222 105 S C 1.836 176.324 174.600 -0.187 0.000 1.031 105 S CA 0.780 58.919 58.200 -0.101 0.000 0.993 105 S CB -0.178 62.997 63.200 -0.043 0.000 0.859 105 S HN 0.183 nan 8.310 nan 0.000 0.453 106 L N 1.056 122.158 121.223 -0.201 0.000 2.093 106 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 106 L C 3.008 179.655 176.870 -0.371 0.000 1.085 106 L CA 1.117 55.813 54.840 -0.239 0.000 0.755 106 L CB -0.780 41.122 42.059 -0.262 0.000 0.904 106 L HN 0.424 nan 8.230 nan 0.000 0.435 107 A N -0.350 122.175 122.820 -0.493 0.000 1.877 107 A HA -0.197 4.121 4.320 -0.002 0.000 0.216 107 A C 2.514 179.968 177.584 -0.217 0.000 1.186 107 A CA 2.119 53.901 52.037 -0.424 0.000 0.620 107 A CB -0.628 18.052 19.000 -0.534 0.000 0.822 107 A HN 0.370 nan 8.150 nan 0.000 0.443 108 S N -0.386 115.191 115.700 -0.205 0.000 2.382 108 S HA -0.204 4.265 4.470 -0.002 0.000 0.228 108 S C 2.091 176.613 174.600 -0.130 0.000 1.027 108 S CA 1.682 59.792 58.200 -0.151 0.000 0.991 108 S CB -0.272 62.837 63.200 -0.153 0.000 0.823 108 S HN 0.718 nan 8.310 nan 0.000 0.469 109 Q N -1.129 118.468 119.800 -0.338 0.000 2.163 109 Q HA 0.133 4.472 4.340 -0.002 0.000 0.198 109 Q C 0.708 176.342 176.000 -0.611 0.000 0.954 109 Q CA 0.936 56.357 55.803 -0.637 0.000 0.851 109 Q CB 0.115 28.045 28.738 -1.346 0.000 0.928 109 Q HN 0.549 nan 8.270 nan 0.000 0.459 110 F N -1.265 118.638 119.950 -0.077 0.000 2.817 110 F HA 0.253 4.778 4.527 -0.002 0.000 0.333 110 F C 0.539 176.241 175.800 -0.164 0.000 1.085 110 F CA -0.510 57.386 58.000 -0.173 0.000 1.170 110 F CB 0.629 39.422 39.000 -0.344 0.000 1.066 110 F HN -0.260 nan 8.300 nan 0.000 0.564 111 S N 1.152 116.871 115.700 0.032 0.000 2.510 111 S HA 0.043 4.512 4.470 -0.002 0.000 0.279 111 S C 0.477 175.114 174.600 0.061 0.000 1.284 111 S CA -0.359 57.837 58.200 -0.007 0.000 1.059 111 S CB 0.178 63.331 63.200 -0.077 0.000 0.901 111 S HN 0.100 nan 8.310 nan 0.000 0.491 112 D N 3.756 124.127 120.400 -0.049 0.000 3.008 112 D HA 0.181 4.820 4.640 -0.002 0.000 0.242 112 D C -0.409 175.919 176.300 0.046 0.000 1.222 112 D CA 0.250 54.195 54.000 -0.092 0.000 0.883 112 D CB -0.503 40.224 40.800 -0.122 0.000 1.110 112 D HN 0.337 nan 8.370 nan 0.000 0.455 113 C N 0.083 119.511 119.300 0.213 0.000 2.880 113 C HA 0.184 4.643 4.460 -0.002 0.000 0.320 113 C C 1.804 176.968 174.990 0.289 0.000 1.176 113 C CA -0.481 58.669 59.018 0.221 0.000 1.390 113 C CB 1.435 29.270 27.740 0.157 0.000 1.846 113 C HN 0.375 nan 8.230 nan 0.000 0.478 114 S N 2.008 117.817 115.700 0.183 0.000 2.442 114 S HA -0.136 4.333 4.470 -0.002 0.000 0.236 114 S C 1.557 176.130 174.600 -0.045 0.000 1.007 114 S CA 1.628 59.834 58.200 0.010 0.000 0.965 114 S CB -0.426 62.773 63.200 -0.000 0.000 0.773 114 S HN 1.353 nan 8.310 nan 0.000 0.504 115 S N 1.964 117.696 115.700 0.054 0.000 2.500 115 S HA 0.127 4.596 4.470 -0.002 0.000 0.239 115 S C 1.936 176.548 174.600 0.021 0.000 0.989 115 S CA 0.610 58.849 58.200 0.064 0.000 0.951 115 S CB -0.810 62.499 63.200 0.181 0.000 0.759 115 S HN 0.797 nan 8.310 nan 0.000 0.523 116 A N 2.811 125.627 122.820 -0.005 0.000 1.958 116 A HA -0.166 4.152 4.320 -0.002 0.000 0.221 116 A C 2.190 179.680 177.584 -0.157 0.000 1.178 116 A CA 1.594 53.602 52.037 -0.048 0.000 0.642 116 A CB -0.508 18.544 19.000 0.086 0.000 0.816 116 A HN 0.448 nan 8.150 nan 0.000 0.453 117 K N -0.372 119.881 120.400 -0.245 0.000 2.362 117 K HA 0.034 4.353 4.320 -0.002 0.000 0.200 117 K C 1.209 177.732 176.600 -0.129 0.000 1.046 117 K CA 1.028 57.167 56.287 -0.246 0.000 0.952 117 K CB -0.392 31.939 32.500 -0.281 0.000 0.753 117 K HN 0.467 nan 8.250 nan 0.000 0.466 118 A N 0.875 123.654 122.820 -0.069 0.000 2.713 118 A HA 0.228 4.547 4.320 -0.002 0.000 0.296 118 A C -0.078 177.519 177.584 0.021 0.000 1.255 118 A CA -0.431 51.596 52.037 -0.017 0.000 0.955 118 A CB -0.168 18.838 19.000 0.009 0.000 1.149 118 A HN 0.298 nan 8.150 nan 0.000 0.538 119 R N -1.547 118.950 120.500 -0.005 0.000 3.758 119 R HA -0.246 4.093 4.340 -0.002 0.000 0.299 119 R C 1.143 177.508 176.300 0.108 0.000 1.182 119 R CA 0.781 56.895 56.100 0.024 0.000 0.809 119 R CB -2.276 28.058 30.300 0.057 0.000 1.249 119 R HN 1.727 nan 8.270 nan 0.000 0.497 120 G N -0.009 108.850 108.800 0.099 0.000 2.205 120 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.261 120 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.261 120 G C -0.076 175.012 174.900 0.313 0.000 0.980 120 G CA 0.285 45.514 45.100 0.214 0.000 0.632 120 G HN 0.562 nan 8.290 nan 0.000 0.533 121 D N 0.156 120.688 120.400 0.220 0.000 2.425 121 D HA 0.388 5.027 4.640 -0.002 0.000 0.247 121 D C 1.544 177.954 176.300 0.183 0.000 1.147 121 D CA 0.029 54.145 54.000 0.193 0.000 0.879 121 D CB 0.320 41.192 40.800 0.121 0.000 1.179 121 D HN 0.165 nan 8.370 nan 0.000 0.456 122 L N 2.953 124.299 121.223 0.205 0.000 2.664 122 L HA 0.356 4.695 4.340 -0.002 0.000 0.233 122 L C 1.470 178.440 176.870 0.168 0.000 1.113 122 L CA 0.202 55.142 54.840 0.167 0.000 0.896 122 L CB -0.502 41.648 42.059 0.152 0.000 1.163 122 L HN 0.770 nan 8.230 nan 0.000 0.497 123 G N 0.663 109.556 108.800 0.156 0.000 2.693 123 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.226 123 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.226 123 G C -0.214 174.778 174.900 0.154 0.000 1.354 123 G CA -0.401 44.772 45.100 0.122 0.000 0.873 123 G HN 0.409 nan 8.290 nan 0.000 0.562 124 A N -0.405 122.466 122.820 0.085 0.000 2.302 124 A HA 1.023 5.341 4.320 -0.002 0.000 0.285 124 A C -0.174 177.490 177.584 0.133 0.000 1.105 124 A CA 0.739 52.768 52.037 -0.013 0.000 0.816 124 A CB 0.466 19.436 19.000 -0.050 0.000 1.067 124 A HN 2.215 nan 8.150 nan 0.000 0.489 125 F N -0.548 119.425 119.950 0.040 0.000 2.713 125 F HA 0.736 5.262 4.527 -0.001 0.000 0.311 125 F C -0.104 175.815 175.800 0.197 0.000 1.141 125 F CA -0.500 57.554 58.000 0.091 0.000 0.939 125 F CB 0.875 39.927 39.000 0.087 0.000 1.325 125 F HN 0.657 nan 8.300 nan 0.000 0.453 126 S N 0.244 116.214 115.700 0.451 0.000 2.739 126 S HA 0.670 5.139 4.470 -0.002 0.000 0.306 126 S C -0.535 174.310 174.600 0.410 0.000 1.115 126 S CA -1.265 57.184 58.200 0.415 0.000 0.985 126 S CB 1.500 64.813 63.200 0.189 0.000 1.133 126 S HN 0.825 nan 8.310 nan 0.000 0.541 127 R N -0.165 120.344 120.500 0.014 0.000 2.679 127 R HA 0.421 4.760 4.340 -0.002 0.000 0.268 127 R C 1.174 177.474 176.300 0.001 0.000 1.044 127 R CA 1.045 57.069 56.100 -0.127 0.000 1.105 127 R CB -0.024 30.034 30.300 -0.403 0.000 0.989 127 R HN 1.267 nan 8.270 nan 0.000 0.447 128 G N 1.190 110.000 108.800 0.016 0.000 2.163 128 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.213 128 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.213 128 G C 0.514 175.430 174.900 0.026 0.000 0.991 128 G CA 0.134 45.243 45.100 0.014 0.000 0.653 128 G HN 0.637 nan 8.290 nan 0.000 0.518 129 Q N -1.273 118.554 119.800 0.045 0.000 2.586 129 Q HA 0.399 4.738 4.340 -0.002 0.000 0.243 129 Q C 1.176 177.123 176.000 -0.089 0.000 0.846 129 Q CA 0.109 55.910 55.803 -0.003 0.000 0.959 129 Q CB 0.352 29.110 28.738 0.033 0.000 1.227 129 Q HN 0.435 nan 8.270 nan 0.000 0.611 130 M N 1.360 120.889 119.600 -0.118 0.000 2.359 130 M HA 0.238 4.716 4.480 -0.002 0.000 0.322 130 M C -0.083 176.156 176.300 -0.101 0.000 1.166 130 M CA -0.092 55.072 55.300 -0.228 0.000 1.067 130 M CB 0.780 33.169 32.600 -0.353 0.000 1.523 130 M HN 0.098 nan 8.290 nan 0.000 0.467 131 Q N 0.803 120.525 119.800 -0.130 0.000 2.304 131 Q HA -0.127 4.212 4.340 -0.002 0.000 0.301 131 Q C 0.798 176.828 176.000 0.050 0.000 1.063 131 Q CA 0.350 56.136 55.803 -0.028 0.000 0.947 131 Q CB 0.610 29.335 28.738 -0.020 0.000 1.201 131 Q HN 0.389 nan 8.270 nan 0.000 0.389 132 K N 3.850 124.284 120.400 0.058 0.000 2.032 132 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 132 K C -1.053 175.607 176.600 0.100 0.000 1.048 132 K CA 1.757 58.087 56.287 0.072 0.000 0.927 132 K CB -0.947 31.584 32.500 0.051 0.000 0.712 132 K HN 0.399 nan 8.250 nan 0.000 0.441 133 P HA -0.086 nan 4.420 nan 0.000 0.218 133 P C 1.029 178.389 177.300 0.100 0.000 1.149 133 P CA 0.885 64.052 63.100 0.111 0.000 0.817 133 P CB -0.064 31.727 31.700 0.152 0.000 0.785 134 F N 0.965 120.881 119.950 -0.056 0.000 2.128 134 F HA -0.106 4.420 4.527 -0.002 0.000 0.295 134 F C 2.325 178.120 175.800 -0.009 0.000 1.100 134 F CA 1.415 59.335 58.000 -0.132 0.000 1.260 134 F CB -0.522 38.282 39.000 -0.326 0.000 1.009 134 F HN -0.116 nan 8.300 nan 0.000 0.476 135 E N 0.074 120.471 120.200 0.329 0.000 2.049 135 E HA -0.277 4.072 4.350 -0.002 0.000 0.198 135 E C 1.825 178.630 176.600 0.340 0.000 1.007 135 E CA 1.978 58.616 56.400 0.398 0.000 0.809 135 E CB -0.283 29.581 29.700 0.273 0.000 0.749 135 E HN 0.350 nan 8.360 nan 0.000 0.450 136 D N 0.109 120.610 120.400 0.169 0.000 2.117 136 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 136 D C 1.839 178.169 176.300 0.051 0.000 0.987 136 D CA 1.451 55.514 54.000 0.105 0.000 0.829 136 D CB -0.429 40.397 40.800 0.043 0.000 0.961 136 D HN 0.340 nan 8.370 nan 0.000 0.460 137 A N 0.483 123.288 122.820 -0.025 0.000 1.877 137 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 137 A C 2.446 179.955 177.584 -0.126 0.000 1.186 137 A CA 1.958 53.922 52.037 -0.122 0.000 0.620 137 A CB -0.644 18.241 19.000 -0.193 0.000 0.822 137 A HN 0.168 nan 8.150 nan 0.000 0.443 138 S N -0.924 114.708 115.700 -0.113 0.000 2.368 138 S HA -0.111 4.357 4.470 -0.002 0.000 0.225 138 S C 1.512 175.991 174.600 -0.201 0.000 1.030 138 S CA 1.522 59.635 58.200 -0.144 0.000 0.999 138 S CB -0.493 62.743 63.200 0.060 0.000 0.844 138 S HN 0.549 nan 8.310 nan 0.000 0.459 139 F N 1.132 121.062 119.950 -0.032 0.000 2.558 139 F HA 0.202 4.728 4.527 -0.002 0.000 0.298 139 F C 2.210 177.973 175.800 -0.061 0.000 1.119 139 F CA 0.496 58.469 58.000 -0.044 0.000 1.451 139 F CB -0.201 38.792 39.000 -0.012 0.000 1.091 139 F HN 0.182 nan 8.300 nan 0.000 0.563 140 A N -0.345 122.499 122.820 0.041 0.000 2.095 140 A HA 0.198 4.517 4.320 -0.002 0.000 0.212 140 A C 1.031 178.583 177.584 -0.053 0.000 1.162 140 A CA -0.049 51.970 52.037 -0.030 0.000 0.753 140 A CB -0.509 18.420 19.000 -0.119 0.000 0.840 140 A HN 0.145 nan 8.150 nan 0.000 0.468 141 L N 1.098 122.271 121.223 -0.083 0.000 2.461 141 L HA 0.143 4.481 4.340 -0.002 0.000 0.272 141 L C 0.598 177.437 176.870 -0.051 0.000 1.197 141 L CA -0.233 54.564 54.840 -0.071 0.000 0.836 141 L CB 0.395 42.384 42.059 -0.117 0.000 1.105 141 L HN 0.348 nan 8.230 nan 0.000 0.477 142 R N 0.821 121.314 120.500 -0.011 0.000 2.577 142 R HA 0.254 4.592 4.340 -0.002 0.000 0.269 142 R C -0.184 176.082 176.300 -0.057 0.000 1.084 142 R CA -0.717 55.370 56.100 -0.021 0.000 1.163 142 R CB 0.427 30.732 30.300 0.009 0.000 1.100 142 R HN 0.494 nan 8.270 nan 0.000 0.547 143 T N 1.237 115.752 114.554 -0.064 0.000 2.871 143 T HA 0.151 4.500 4.350 -0.002 0.000 0.296 143 T C 1.229 175.890 174.700 -0.064 0.000 0.998 143 T CA 1.491 63.544 62.100 -0.078 0.000 1.162 143 T CB 0.536 69.362 68.868 -0.070 0.000 0.947 143 T HN 0.868 nan 8.240 nan 0.000 0.536 144 G N 3.036 111.788 108.800 -0.079 0.000 2.217 144 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.246 144 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.246 144 G C 0.051 174.911 174.900 -0.066 0.000 0.990 144 G CA 0.228 45.286 45.100 -0.069 0.000 0.627 144 G HN 0.757 nan 8.290 nan 0.000 0.522 145 E N 0.125 120.289 120.200 -0.060 0.000 2.349 145 E HA 0.641 4.989 4.350 -0.002 0.000 0.265 145 E C 0.192 176.748 176.600 -0.073 0.000 1.064 145 E CA -0.658 55.720 56.400 -0.037 0.000 0.886 145 E CB 0.512 30.214 29.700 0.003 0.000 1.036 145 E HN 0.354 nan 8.360 nan 0.000 0.413 146 M N 2.735 122.310 119.600 -0.042 0.000 2.456 146 M HA 0.256 4.735 4.480 -0.002 0.000 0.324 146 M C -0.364 175.923 176.300 -0.020 0.000 1.124 146 M CA -0.542 54.725 55.300 -0.055 0.000 0.959 146 M CB 1.590 34.176 32.600 -0.023 0.000 1.692 146 M HN 0.631 nan 8.290 nan 0.000 0.444 147 S N 2.787 118.465 115.700 -0.036 0.000 2.634 147 S HA 0.691 5.160 4.470 -0.002 0.000 0.261 147 S C 0.350 174.965 174.600 0.025 0.000 1.271 147 S CA -0.364 57.816 58.200 -0.035 0.000 0.985 147 S CB 0.984 64.141 63.200 -0.072 0.000 0.968 147 S HN 0.860 nan 8.310 nan 0.000 0.568 148 G N -0.182 108.636 108.800 0.030 0.000 2.509 148 G HA2 0.540 4.499 3.960 -0.002 0.000 0.269 148 G HA3 0.540 4.499 3.960 -0.002 0.000 0.269 148 G C -2.956 171.985 174.900 0.068 0.000 1.416 148 G CA -1.870 43.277 45.100 0.078 0.000 1.052 148 G HN 0.606 nan 8.290 nan 0.000 0.542 149 P HA 0.265 nan 4.420 nan 0.000 0.267 149 P C -0.638 176.643 177.300 -0.031 0.000 1.209 149 P CA -0.081 62.992 63.100 -0.045 0.000 0.763 149 P CB 1.117 32.753 31.700 -0.107 0.000 0.816 150 V N 5.642 125.528 119.914 -0.047 0.000 2.448 150 V HA 0.390 4.509 4.120 -0.002 0.000 0.295 150 V C -0.250 175.916 176.094 0.120 0.000 1.025 150 V CA -0.405 61.954 62.300 0.099 0.000 0.859 150 V CB 0.787 32.650 31.823 0.066 0.000 0.988 150 V HN 0.315 nan 8.190 nan 0.000 0.431 151 F N 3.217 123.297 119.950 0.217 0.000 2.420 151 F HA 0.713 5.239 4.527 -0.002 0.000 0.342 151 F C 0.767 176.714 175.800 0.246 0.000 1.113 151 F CA -0.320 57.824 58.000 0.241 0.000 1.059 151 F CB 1.947 41.046 39.000 0.166 0.000 1.128 151 F HN 0.602 nan 8.300 nan 0.000 0.475 152 T N -2.204 112.618 114.554 0.447 0.000 2.804 152 T HA 0.305 4.654 4.350 -0.002 0.000 0.290 152 T C 0.324 175.183 174.700 0.265 0.000 1.099 152 T CA -0.789 61.508 62.100 0.328 0.000 1.011 152 T CB 1.514 70.587 68.868 0.343 0.000 1.291 152 T HN 0.302 nan 8.240 nan 0.000 0.523 153 D N 0.457 120.964 120.400 0.178 0.000 2.309 153 D HA 0.017 4.656 4.640 -0.002 0.000 0.212 153 D C 2.013 178.358 176.300 0.075 0.000 0.968 153 D CA 0.918 54.992 54.000 0.123 0.000 0.882 153 D CB -0.210 40.638 40.800 0.080 0.000 0.918 153 D HN 0.482 nan 8.370 nan 0.000 0.503 154 S N -0.785 114.978 115.700 0.105 0.000 2.406 154 S HA 0.265 4.734 4.470 -0.002 0.000 0.228 154 S C 1.270 175.811 174.600 -0.097 0.000 1.020 154 S CA 0.769 58.990 58.200 0.033 0.000 0.965 154 S CB 0.570 63.843 63.200 0.121 0.000 0.798 154 S HN 0.494 nan 8.310 nan 0.000 0.488 155 G N 0.319 109.087 108.800 -0.053 0.000 2.439 155 G HA2 0.210 4.169 3.960 -0.002 0.000 0.186 155 G HA3 0.210 4.169 3.960 -0.002 0.000 0.186 155 G C -1.797 173.095 174.900 -0.013 0.000 1.260 155 G CA -0.926 44.079 45.100 -0.158 0.000 1.020 155 G HN 0.183 nan 8.290 nan 0.000 0.470 156 I N 1.593 122.084 120.570 -0.132 0.000 2.465 156 I HA 0.478 4.647 4.170 -0.002 0.000 0.291 156 I C -0.482 175.510 176.117 -0.209 0.000 1.014 156 I CA -0.858 60.322 61.300 -0.200 0.000 1.093 156 I CB 2.003 39.825 38.000 -0.295 0.000 1.267 156 I HN 0.419 nan 8.210 nan 0.000 0.431 157 H N 6.046 125.133 119.070 0.029 0.000 2.569 157 H HA 0.581 5.136 4.556 -0.002 0.000 0.357 157 H C -0.819 174.576 175.328 0.111 0.000 1.153 157 H CA -0.720 55.433 56.048 0.175 0.000 1.193 157 H CB 2.776 32.758 29.762 0.367 0.000 1.602 157 H HN 0.356 nan 8.280 nan 0.000 0.523 158 I N 3.604 124.357 120.570 0.305 0.000 2.354 158 I HA 0.261 4.430 4.170 -0.002 0.000 0.292 158 I C -0.049 176.287 176.117 0.366 0.000 0.989 158 I CA -0.369 61.102 61.300 0.285 0.000 1.188 158 I CB 1.232 39.425 38.000 0.322 0.000 1.342 158 I HN 0.245 nan 8.210 nan 0.000 0.457 159 I N 6.798 127.461 120.570 0.156 0.000 2.404 159 I HA 0.384 4.552 4.170 -0.002 0.000 0.293 159 I C -0.856 175.191 176.117 -0.117 0.000 0.992 159 I CA -0.814 60.497 61.300 0.018 0.000 1.149 159 I CB 2.042 39.867 38.000 -0.293 0.000 1.315 159 I HN 0.352 nan 8.210 nan 0.000 0.446 160 L N 6.922 127.999 121.223 -0.244 0.000 2.319 160 L HA 0.477 4.816 4.340 -0.002 0.000 0.281 160 L C -0.197 176.527 176.870 -0.242 0.000 1.005 160 L CA -0.323 54.279 54.840 -0.396 0.000 0.828 160 L CB 1.306 42.810 42.059 -0.925 0.000 1.227 160 L HN 0.555 nan 8.230 nan 0.000 0.415 161 R N 2.378 122.760 120.500 -0.196 0.000 2.267 161 R HA 0.308 4.647 4.340 -0.002 0.000 0.319 161 R C 0.411 176.617 176.300 -0.156 0.000 1.067 161 R CA 0.706 56.701 56.100 -0.175 0.000 0.936 161 R CB 0.764 30.953 30.300 -0.185 0.000 1.006 161 R HN 0.892 nan 8.270 nan 0.000 0.452 162 T N -0.101 114.370 114.554 -0.138 0.000 3.015 162 T HA 0.230 4.578 4.350 -0.002 0.000 0.250 162 T C 0.243 174.883 174.700 -0.101 0.000 1.057 162 T CA 0.041 62.077 62.100 -0.107 0.000 1.066 162 T CB 0.341 69.164 68.868 -0.075 0.000 0.959 162 T HN 0.629 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.121 120.200 -0.132 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 163 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 163 E CB 0.000 29.634 29.700 -0.109 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440