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 3e47_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.748 174.700 0.079 0.000 1.109 1 T CA 0.000 62.145 62.100 0.075 0.000 1.349 1 T CB 0.000 68.898 68.868 0.050 0.000 0.612 2 T N 2.938 117.530 114.554 0.063 0.000 2.937 2 T HA 0.761 5.111 4.350 0.000 0.000 0.297 2 T C -0.531 174.193 174.700 0.040 0.000 0.991 2 T CA -0.787 61.348 62.100 0.058 0.000 0.990 2 T CB 1.509 70.422 68.868 0.075 0.000 0.991 2 T HN 0.850 nan 8.240 nan 0.000 0.440 3 T N 2.183 116.754 114.554 0.027 0.000 2.916 3 T HA 0.815 5.165 4.350 0.000 0.000 0.298 3 T C -0.929 173.782 174.700 0.018 0.000 1.031 3 T CA -1.013 61.104 62.100 0.029 0.000 0.993 3 T CB 1.494 70.381 68.868 0.033 0.000 1.045 3 T HN 0.529 nan 8.240 nan 0.000 0.454 4 L N -0.524 120.721 121.223 0.036 0.000 2.415 4 L HA 1.060 5.400 4.340 0.000 0.000 0.256 4 L C -1.388 175.534 176.870 0.087 0.000 1.010 4 L CA -1.435 53.438 54.840 0.054 0.000 0.826 4 L CB 1.064 43.148 42.059 0.041 0.000 1.405 4 L HN 1.244 nan 8.230 nan 0.000 0.410 5 A N 1.953 124.857 122.820 0.141 0.000 2.513 5 A HA 0.821 5.141 4.320 0.000 0.000 0.296 5 A C -1.442 176.255 177.584 0.188 0.000 1.052 5 A CA -0.378 51.719 52.037 0.100 0.000 0.714 5 A CB 1.377 20.454 19.000 0.128 0.000 1.279 5 A HN 1.053 nan 8.150 nan 0.000 0.397 6 F N -0.191 119.808 119.950 0.081 0.000 2.626 6 F HA 0.871 5.398 4.527 0.000 0.000 0.311 6 F C -0.508 175.396 175.800 0.173 0.000 1.088 6 F CA -1.054 56.981 58.000 0.059 0.000 0.949 6 F CB 1.414 40.406 39.000 -0.014 0.000 1.322 6 F HN 0.612 nan 8.300 nan 0.000 0.461 7 R N 2.050 122.849 120.500 0.498 0.000 2.540 7 R HA 0.796 5.136 4.340 0.000 0.000 0.287 7 R C -1.333 175.341 176.300 0.623 0.000 0.980 7 R CA -0.583 55.798 56.100 0.469 0.000 0.966 7 R CB 1.525 32.054 30.300 0.382 0.000 1.106 7 R HN 0.882 nan 8.270 nan 0.000 0.480 8 F N -1.294 118.484 119.950 -0.286 0.000 3.122 8 F HA 0.176 4.703 4.527 0.000 0.000 0.325 8 F C -1.068 173.831 175.800 -1.503 0.000 1.162 8 F CA -1.433 55.901 58.000 -1.109 0.000 0.876 8 F CB 0.948 39.692 39.000 -0.428 0.000 1.429 8 F HN 0.246 nan 8.300 nan 0.000 0.484 9 Q N 2.541 121.274 119.800 -1.778 0.000 2.436 9 Q HA -0.035 4.305 4.340 0.000 0.000 0.292 9 Q C 0.277 175.773 176.000 -0.840 0.000 1.229 9 Q CA 0.297 55.524 55.803 -0.961 0.000 1.008 9 Q CB 0.544 28.991 28.738 -0.485 0.000 1.220 9 Q HN 0.725 nan 8.270 nan 0.000 0.432 10 K N 2.426 122.880 120.400 0.089 0.000 2.651 10 K HA -0.207 4.113 4.320 0.000 0.000 0.195 10 K C 0.832 177.494 176.600 0.103 0.000 1.049 10 K CA 1.342 57.678 56.287 0.083 0.000 0.917 10 K CB -0.655 31.885 32.500 0.066 0.000 0.771 10 K HN 0.705 nan 8.250 nan 0.000 0.520 11 G N -0.817 107.425 108.800 -0.929 0.000 3.392 11 G HA2 0.684 4.644 3.960 0.000 0.000 0.185 11 G HA3 0.684 4.644 3.960 0.000 0.000 0.185 11 G C -0.913 173.992 174.900 0.009 0.000 1.206 11 G CA -0.747 44.172 45.100 -0.301 0.000 0.776 11 G HN 0.104 nan 8.290 nan 0.000 0.697 12 I N 0.907 121.668 120.570 0.320 0.000 2.582 12 I HA 0.396 4.566 4.170 0.000 0.000 0.292 12 I C -1.203 175.039 176.117 0.208 0.000 1.066 12 I CA -0.672 60.791 61.300 0.271 0.000 1.053 12 I CB 2.477 40.578 38.000 0.167 0.000 1.241 12 I HN 0.071 nan 8.210 nan 0.000 0.421 13 I N 6.267 126.679 120.570 -0.263 0.000 2.460 13 I HA 0.509 4.679 4.170 0.000 0.000 0.298 13 I C -0.245 175.697 176.117 -0.292 0.000 0.989 13 I CA -0.891 60.167 61.300 -0.404 0.000 1.173 13 I CB 1.841 39.232 38.000 -1.015 0.000 1.338 13 I HN 0.128 nan 8.210 nan 0.000 0.456 14 V N 4.767 124.654 119.914 -0.046 0.000 2.525 14 V HA 0.812 4.932 4.120 0.000 0.000 0.299 14 V C -0.176 175.970 176.094 0.087 0.000 1.034 14 V CA -0.628 61.681 62.300 0.016 0.000 0.863 14 V CB 1.717 33.556 31.823 0.028 0.000 0.999 14 V HN 0.891 nan 8.190 nan 0.000 0.423 15 A N 4.577 127.434 122.820 0.063 0.000 2.393 15 A HA 0.998 5.318 4.320 0.000 0.000 0.306 15 A C -0.793 176.835 177.584 0.073 0.000 1.050 15 A CA -0.557 51.534 52.037 0.090 0.000 0.724 15 A CB 2.083 21.127 19.000 0.073 0.000 1.248 15 A HN 1.607 nan 8.150 nan 0.000 0.424 16 V N -0.053 119.912 119.914 0.084 0.000 3.130 16 V HA 0.791 4.911 4.120 0.000 0.000 0.310 16 V C -0.567 175.563 176.094 0.060 0.000 1.158 16 V CA -0.653 61.684 62.300 0.060 0.000 1.029 16 V CB 1.915 33.766 31.823 0.046 0.000 1.057 16 V HN 1.018 nan 8.190 nan 0.000 0.436 17 D N 1.081 121.508 120.400 0.045 0.000 2.539 17 D HA 0.443 5.083 4.640 0.000 0.000 0.276 17 D C 0.274 176.590 176.300 0.028 0.000 1.206 17 D CA 0.131 54.153 54.000 0.035 0.000 1.081 17 D CB 1.984 42.801 40.800 0.029 0.000 1.142 17 D HN 1.099 nan 8.370 nan 0.000 0.595 18 S N -1.653 114.056 115.700 0.014 0.000 3.021 18 S HA 0.167 4.637 4.470 0.000 0.000 0.252 18 S C 0.248 174.839 174.600 -0.014 0.000 0.996 18 S CA -0.818 57.385 58.200 0.005 0.000 1.084 18 S CB 0.093 63.299 63.200 0.010 0.000 1.021 18 S HN 0.550 nan 8.310 nan 0.000 0.566 19 R N 1.287 121.778 120.500 -0.015 0.000 2.404 19 R HA 0.773 5.113 4.340 0.000 0.000 0.291 19 R C -0.931 175.349 176.300 -0.033 0.000 1.025 19 R CA -0.100 55.980 56.100 -0.034 0.000 0.991 19 R CB 1.098 31.383 30.300 -0.026 0.000 1.053 19 R HN 0.363 nan 8.270 nan 0.000 0.479 20 A N 2.502 125.280 122.820 -0.070 0.000 2.381 20 A HA 0.496 4.816 4.320 0.000 0.000 0.299 20 A C -1.059 176.449 177.584 -0.128 0.000 1.049 20 A CA -0.694 51.298 52.037 -0.076 0.000 0.715 20 A CB 1.669 20.627 19.000 -0.071 0.000 1.222 20 A HN 0.806 nan 8.150 nan 0.000 0.428 21 T N -0.777 113.718 114.554 -0.099 0.000 2.893 21 T HA 0.780 5.130 4.350 0.000 0.000 0.291 21 T C -0.322 174.344 174.700 -0.057 0.000 1.028 21 T CA -0.137 61.896 62.100 -0.113 0.000 0.995 21 T CB 1.933 70.790 68.868 -0.020 0.000 1.051 21 T HN 1.719 nan 8.240 nan 0.000 0.470 22 A N 1.592 124.436 122.820 0.039 0.000 2.644 22 A HA 0.827 5.147 4.320 0.000 0.000 0.343 22 A C 1.171 178.854 177.584 0.164 0.000 1.324 22 A CA 0.136 52.257 52.037 0.140 0.000 0.846 22 A CB -0.744 18.446 19.000 0.316 0.000 1.128 22 A HN 2.141 nan 8.150 nan 0.000 0.484 23 G N 2.173 111.003 108.800 0.050 0.000 2.588 23 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 23 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 23 G C 0.580 175.557 174.900 0.128 0.000 1.211 23 G CA 0.371 45.511 45.100 0.067 0.000 0.958 23 G HN 0.649 nan 8.290 nan 0.000 0.543 24 N N 0.507 119.327 118.700 0.200 0.000 2.205 24 N HA 0.113 4.853 4.740 0.000 0.000 0.201 24 N C 0.334 175.995 175.510 0.252 0.000 1.128 24 N CA 0.324 53.516 53.050 0.237 0.000 0.867 24 N CB 0.414 39.009 38.487 0.180 0.000 0.996 24 N HN 0.631 nan 8.380 nan 0.000 0.503 25 W N 2.612 123.946 121.300 0.056 0.000 2.335 25 W HA 0.309 4.969 4.660 0.000 0.000 0.306 25 W C -1.093 175.450 176.519 0.041 0.000 1.216 25 W CA -0.438 56.929 57.345 0.037 0.000 1.237 25 W CB 0.714 30.186 29.460 0.019 0.000 1.243 25 W HN -0.389 nan 8.180 nan 0.000 0.493 26 V N 8.739 128.289 119.914 -0.608 0.000 2.370 26 V HA 0.061 4.181 4.120 0.000 0.000 0.257 26 V C 1.200 176.505 176.094 -1.315 0.000 1.064 26 V CA 0.584 62.465 62.300 -0.698 0.000 0.975 26 V CB 0.125 31.715 31.823 -0.389 0.000 1.067 26 V HN 0.798 nan 8.190 nan 0.000 0.485 27 A N 3.944 126.157 122.820 -1.012 0.000 1.970 27 A HA 0.211 4.531 4.320 0.000 0.000 0.216 27 A C 1.176 178.549 177.584 -0.352 0.000 1.170 27 A CA 1.052 52.662 52.037 -0.712 0.000 0.645 27 A CB 0.169 19.020 19.000 -0.248 0.000 0.816 27 A HN 0.723 nan 8.150 nan 0.000 0.447 28 S N -2.002 113.534 115.700 -0.273 0.000 2.537 28 S HA 0.450 4.920 4.470 0.000 0.000 0.271 28 S C -0.771 173.754 174.600 -0.126 0.000 1.148 28 S CA -0.567 57.541 58.200 -0.154 0.000 0.868 28 S CB 1.234 64.382 63.200 -0.087 0.000 1.115 28 S HN 0.274 nan 8.310 nan 0.000 0.461 29 Q N 1.601 121.346 119.800 -0.090 0.000 2.149 29 Q HA 0.153 4.493 4.340 0.000 0.000 0.221 29 Q C 0.199 176.178 176.000 -0.035 0.000 0.807 29 Q CA 0.180 55.944 55.803 -0.065 0.000 1.000 29 Q CB 1.228 29.927 28.738 -0.064 0.000 1.157 29 Q HN 0.803 nan 8.270 nan 0.000 0.487 30 T N -2.588 111.947 114.554 -0.031 0.000 3.483 30 T HA 0.407 4.757 4.350 0.000 0.000 0.258 30 T C -0.042 174.650 174.700 -0.013 0.000 1.013 30 T CA -0.280 61.812 62.100 -0.014 0.000 1.078 30 T CB 0.006 68.868 68.868 -0.010 0.000 1.111 30 T HN -0.208 nan 8.240 nan 0.000 0.538 31 V N 1.730 121.635 119.914 -0.015 0.000 2.481 31 V HA 0.490 4.610 4.120 0.000 0.000 0.286 31 V C -0.021 176.070 176.094 -0.005 0.000 1.042 31 V CA -0.901 61.391 62.300 -0.014 0.000 0.928 31 V CB 1.384 33.196 31.823 -0.019 0.000 0.986 31 V HN 0.377 nan 8.190 nan 0.000 0.462 32 K N 3.670 124.063 120.400 -0.012 0.000 2.284 32 K HA 0.332 4.652 4.320 0.000 0.000 0.287 32 K C 0.468 177.054 176.600 -0.023 0.000 1.081 32 K CA 0.152 56.430 56.287 -0.015 0.000 0.910 32 K CB 0.506 32.985 32.500 -0.035 0.000 1.088 32 K HN 0.463 nan 8.250 nan 0.000 0.478 33 K N 1.183 121.574 120.400 -0.016 0.000 2.397 33 K HA 0.174 4.494 4.320 0.000 0.000 0.202 33 K C -0.540 176.022 176.600 -0.063 0.000 1.022 33 K CA -0.054 56.218 56.287 -0.026 0.000 1.141 33 K CB 0.715 33.213 32.500 -0.004 0.000 0.857 33 K HN 0.165 nan 8.250 nan 0.000 0.514 34 V N 2.078 121.924 119.914 -0.113 0.000 2.483 34 V HA 0.339 4.459 4.120 0.000 0.000 0.297 34 V C -0.532 175.399 176.094 -0.272 0.000 1.027 34 V CA -0.882 61.269 62.300 -0.249 0.000 0.855 34 V CB 1.589 33.128 31.823 -0.473 0.000 0.995 34 V HN 0.090 nan 8.190 nan 0.000 0.424 35 I N 3.850 124.281 120.570 -0.232 0.000 2.331 35 I HA 0.303 4.473 4.170 0.000 0.000 0.292 35 I C 0.556 176.522 176.117 -0.253 0.000 0.998 35 I CA 0.002 61.191 61.300 -0.185 0.000 1.267 35 I CB 1.348 39.294 38.000 -0.091 0.000 1.386 35 I HN 0.605 nan 8.210 nan 0.000 0.476 36 E N 6.232 126.289 120.200 -0.238 0.000 1.861 36 E HA 0.101 4.451 4.350 0.000 0.000 0.263 36 E C 0.852 177.443 176.600 -0.014 0.000 1.137 36 E CA -0.168 56.103 56.400 -0.215 0.000 0.944 36 E CB 0.431 30.042 29.700 -0.148 0.000 1.092 36 E HN 0.494 nan 8.360 nan 0.000 0.420 37 I N 2.615 123.183 120.570 -0.003 0.000 2.185 37 I HA -0.338 3.832 4.170 0.000 0.000 0.246 37 I C 0.772 176.953 176.117 0.108 0.000 1.088 37 I CA 1.585 62.914 61.300 0.047 0.000 1.347 37 I CB -0.593 37.442 38.000 0.057 0.000 1.041 37 I HN 0.596 nan 8.210 nan 0.000 0.415 38 N N -3.938 114.890 118.700 0.215 0.000 3.373 38 N HA 0.169 4.909 4.740 0.000 0.000 0.275 38 N C -2.653 173.109 175.510 0.420 0.000 1.489 38 N CA -1.181 52.026 53.050 0.261 0.000 0.872 38 N CB 0.120 38.742 38.487 0.225 0.000 1.555 38 N HN -0.395 nan 8.380 nan 0.000 0.500 39 P HA 0.144 nan 4.420 nan 0.000 0.231 39 P C -0.103 176.872 177.300 -0.541 0.000 1.158 39 P CA 1.136 64.080 63.100 -0.261 0.000 0.763 39 P CB -0.112 31.302 31.700 -0.476 0.000 0.805 40 F N -2.616 117.426 119.950 0.154 0.000 2.752 40 F HA 0.249 4.776 4.527 0.000 0.000 0.310 40 F C 0.956 176.941 175.800 0.308 0.000 1.097 40 F CA -0.126 57.978 58.000 0.175 0.000 1.238 40 F CB 0.343 39.394 39.000 0.085 0.000 1.061 40 F HN -0.298 nan 8.300 nan 0.000 0.591 41 L N 1.495 122.998 121.223 0.467 0.000 2.346 41 L HA 0.588 4.928 4.340 0.000 0.000 0.274 41 L C -0.841 176.121 176.870 0.154 0.000 1.007 41 L CA -0.677 54.338 54.840 0.292 0.000 0.818 41 L CB 2.451 44.630 42.059 0.200 0.000 1.284 41 L HN -0.123 nan 8.230 nan 0.000 0.424 42 L N 1.425 122.668 121.223 0.033 0.000 2.381 42 L HA 0.793 5.133 4.340 0.000 0.000 0.268 42 L C -0.070 176.738 176.870 -0.104 0.000 0.997 42 L CA -0.563 54.171 54.840 -0.177 0.000 0.818 42 L CB 2.276 44.147 42.059 -0.312 0.000 1.310 42 L HN 0.686 nan 8.230 nan 0.000 0.416 43 G N 0.101 108.811 108.800 -0.149 0.000 2.566 43 G HA2 0.603 4.564 3.960 0.000 0.000 0.311 43 G HA3 0.603 4.564 3.960 0.000 0.000 0.311 43 G C -0.583 174.254 174.900 -0.106 0.000 1.322 43 G CA -0.355 44.699 45.100 -0.078 0.000 0.969 43 G HN 0.491 nan 8.290 nan 0.000 0.490 44 T N -0.479 114.040 114.554 -0.058 0.000 2.928 44 T HA 0.691 5.042 4.350 0.000 0.000 0.284 44 T C 0.146 174.831 174.700 -0.026 0.000 1.008 44 T CA -0.698 61.373 62.100 -0.049 0.000 1.057 44 T CB 1.818 70.680 68.868 -0.010 0.000 1.018 44 T HN 0.371 nan 8.240 nan 0.000 0.493 45 M N 2.198 121.785 119.600 -0.021 0.000 2.167 45 M HA 0.617 5.097 4.480 0.000 0.000 0.333 45 M C -1.053 175.251 176.300 0.007 0.000 1.030 45 M CA -0.620 54.677 55.300 -0.006 0.000 0.963 45 M CB 1.263 33.855 32.600 -0.012 0.000 1.589 45 M HN 1.036 nan 8.290 nan 0.000 0.431 46 A N 3.316 126.144 122.820 0.013 0.000 2.517 46 A HA 0.848 5.168 4.320 0.000 0.000 0.297 46 A C -0.084 177.511 177.584 0.018 0.000 1.050 46 A CA 0.244 52.294 52.037 0.022 0.000 0.694 46 A CB 1.197 20.221 19.000 0.040 0.000 1.277 46 A HN 1.145 nan 8.150 nan 0.000 0.400 47 G N 1.048 109.856 108.800 0.014 0.000 3.035 47 G HA2 0.344 4.304 3.960 0.000 0.000 0.242 47 G HA3 0.344 4.304 3.960 0.000 0.000 0.242 47 G C 0.729 175.627 174.900 -0.003 0.000 1.524 47 G CA 0.135 45.238 45.100 0.006 0.000 1.038 47 G HN 2.253 nan 8.290 nan 0.000 0.561 48 G N 0.311 109.111 108.800 0.001 0.000 2.329 48 G HA2 0.699 4.659 3.960 0.000 0.000 0.309 48 G HA3 0.699 4.659 3.960 0.000 0.000 0.309 48 G C 1.016 175.920 174.900 0.008 0.000 1.110 48 G CA 1.269 46.368 45.100 -0.002 0.000 0.923 48 G HN 1.734 nan 8.290 nan 0.000 0.430 49 A N 3.284 126.104 122.820 0.000 0.000 1.865 49 A HA 0.054 4.374 4.320 0.000 0.000 0.217 49 A C 2.795 180.389 177.584 0.016 0.000 1.191 49 A CA 2.600 54.640 52.037 0.005 0.000 0.623 49 A CB -0.810 18.188 19.000 -0.004 0.000 0.826 49 A HN 1.261 nan 8.150 nan 0.000 0.444 50 A N 0.013 122.835 122.820 0.003 0.000 1.859 50 A HA -0.255 4.065 4.320 0.000 0.000 0.217 50 A C 1.808 179.410 177.584 0.030 0.000 1.198 50 A CA 2.157 54.193 52.037 -0.001 0.000 0.629 50 A CB -0.908 18.062 19.000 -0.051 0.000 0.830 50 A HN 0.483 nan 8.150 nan 0.000 0.446 51 D N -0.468 119.953 120.400 0.035 0.000 2.116 51 D HA -0.156 4.484 4.640 0.000 0.000 0.193 51 D C 2.090 178.526 176.300 0.226 0.000 0.998 51 D CA 1.627 55.710 54.000 0.138 0.000 0.836 51 D CB -0.746 40.115 40.800 0.102 0.000 0.951 51 D HN 0.472 nan 8.370 nan 0.000 0.449 52 C N 0.225 119.604 119.300 0.131 0.000 2.462 52 C HA -0.083 4.377 4.460 0.000 0.000 0.278 52 C C 2.717 177.776 174.990 0.116 0.000 1.253 52 C CA 0.433 59.524 59.018 0.122 0.000 1.713 52 C CB -0.947 26.827 27.740 0.056 0.000 2.049 52 C HN 0.421 nan 8.230 nan 0.000 0.477 53 Q N -0.322 119.521 119.800 0.073 0.000 2.045 53 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 53 Q C 2.039 178.062 176.000 0.039 0.000 0.991 53 Q CA 2.121 57.950 55.803 0.042 0.000 0.851 53 Q CB -0.347 28.408 28.738 0.029 0.000 0.911 53 Q HN 0.690 nan 8.270 nan 0.000 0.418 54 F N -0.614 119.266 119.950 -0.116 0.000 2.031 54 F HA -0.221 4.306 4.527 0.000 0.000 0.295 54 F C 1.572 177.233 175.800 -0.232 0.000 1.133 54 F CA 1.960 59.801 58.000 -0.265 0.000 1.188 54 F CB -0.577 38.119 39.000 -0.506 0.000 0.974 54 F HN 0.180 nan 8.300 nan 0.000 0.473 55 W N 0.700 122.129 121.300 0.216 0.000 2.392 55 W HA -0.093 4.567 4.660 0.000 0.000 0.279 55 W C 2.316 178.966 176.519 0.219 0.000 1.225 55 W CA 1.060 58.509 57.345 0.173 0.000 1.233 55 W CB -0.338 29.180 29.460 0.097 0.000 1.122 55 W HN 0.111 nan 8.180 nan 0.000 0.561 56 E N -0.872 119.503 120.200 0.292 0.000 2.230 56 E HA -0.100 4.250 4.350 0.000 0.000 0.192 56 E C 1.969 178.629 176.600 0.099 0.000 0.987 56 E CA 1.214 57.727 56.400 0.188 0.000 0.841 56 E CB -0.099 29.660 29.700 0.099 0.000 0.783 56 E HN 0.109 nan 8.360 nan 0.000 0.481 57 T N 0.143 114.710 114.554 0.022 0.000 2.857 57 T HA -0.145 4.205 4.350 0.000 0.000 0.266 57 T C 1.166 175.843 174.700 -0.037 0.000 1.048 57 T CA 0.868 62.937 62.100 -0.053 0.000 1.139 57 T CB -0.248 68.534 68.868 -0.143 0.000 0.874 57 T HN 0.402 nan 8.240 nan 0.000 0.455 58 W N 1.732 122.887 121.300 -0.241 0.000 2.363 58 W HA -0.064 4.596 4.660 0.000 0.000 0.296 58 W C 1.773 178.293 176.519 0.001 0.000 1.212 58 W CA 0.451 57.696 57.345 -0.167 0.000 1.260 58 W CB -0.582 28.783 29.460 -0.158 0.000 1.131 58 W HN 0.147 nan 8.180 nan 0.000 0.530 59 L N 1.676 122.967 121.223 0.113 0.000 2.012 59 L HA 0.004 4.344 4.340 0.000 0.000 0.210 59 L C 2.525 179.276 176.870 -0.198 0.000 1.073 59 L CA 2.788 57.560 54.840 -0.114 0.000 0.748 59 L CB -1.561 40.562 42.059 0.106 0.000 0.891 59 L HN 0.139 nan 8.230 nan 0.000 0.431 60 G N -1.617 107.130 108.800 -0.089 0.000 2.503 60 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 60 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 60 G C 1.598 176.427 174.900 -0.118 0.000 1.131 60 G CA 1.115 46.175 45.100 -0.068 0.000 0.756 60 G HN 0.509 nan 8.290 nan 0.000 0.572 61 S N 0.065 115.648 115.700 -0.196 0.000 2.387 61 S HA -0.066 4.404 4.470 0.000 0.000 0.226 61 S C 2.449 176.894 174.600 -0.259 0.000 1.026 61 S CA 1.011 59.088 58.200 -0.205 0.000 0.972 61 S CB -0.155 62.913 63.200 -0.220 0.000 0.814 61 S HN 0.315 nan 8.310 nan 0.000 0.477 62 Q N 0.583 120.115 119.800 -0.446 0.000 2.124 62 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 62 Q C 2.491 178.379 176.000 -0.188 0.000 0.977 62 Q CA 0.966 56.526 55.803 -0.405 0.000 0.850 62 Q CB -1.018 27.320 28.738 -0.666 0.000 0.901 62 Q HN 0.551 nan 8.270 nan 0.000 0.429 63 C N 0.324 119.530 119.300 -0.157 0.000 2.453 63 C HA -0.093 4.367 4.460 0.000 0.000 0.277 63 C C 2.799 177.788 174.990 -0.002 0.000 1.262 63 C CA 0.806 59.784 59.018 -0.066 0.000 1.718 63 C CB -0.776 26.931 27.740 -0.055 0.000 2.031 63 C HN 0.467 nan 8.230 nan 0.000 0.480 64 R N 0.872 121.357 120.500 -0.026 0.000 2.105 64 R HA -0.086 4.254 4.340 0.000 0.000 0.239 64 R C 1.781 178.077 176.300 -0.006 0.000 1.135 64 R CA 1.565 57.661 56.100 -0.008 0.000 0.967 64 R CB -0.980 29.308 30.300 -0.019 0.000 0.861 64 R HN 0.369 nan 8.270 nan 0.000 0.442 65 L N -0.188 121.021 121.223 -0.023 0.000 2.156 65 L HA -0.046 4.294 4.340 0.000 0.000 0.208 65 L C 2.107 178.975 176.870 -0.003 0.000 1.095 65 L CA 2.133 56.959 54.840 -0.023 0.000 0.770 65 L CB -0.859 41.173 42.059 -0.044 0.000 0.914 65 L HN 0.422 nan 8.230 nan 0.000 0.439 66 H N -0.284 118.745 119.070 -0.067 0.000 2.293 66 H HA -0.143 4.413 4.556 0.000 0.000 0.300 66 H C 2.018 177.318 175.328 -0.047 0.000 1.082 66 H CA 2.168 58.183 56.048 -0.055 0.000 1.308 66 H CB 0.151 29.878 29.762 -0.059 0.000 1.375 66 H HN 0.419 nan 8.280 nan 0.000 0.495 67 E N 0.073 120.326 120.200 0.087 0.000 2.204 67 E HA -0.139 4.211 4.350 0.000 0.000 0.195 67 E C 2.222 178.793 176.600 -0.049 0.000 0.990 67 E CA 0.912 57.324 56.400 0.021 0.000 0.821 67 E CB 0.063 29.784 29.700 0.035 0.000 0.750 67 E HN 0.530 nan 8.360 nan 0.000 0.477 68 L N -0.026 121.168 121.223 -0.050 0.000 2.095 68 L HA -0.089 4.251 4.340 0.000 0.000 0.204 68 L C 2.587 179.411 176.870 -0.076 0.000 1.080 68 L CA 0.766 55.575 54.840 -0.051 0.000 0.759 68 L CB -0.125 41.912 42.059 -0.036 0.000 0.914 68 L HN 0.000 nan 8.230 nan 0.000 0.439 69 R N 0.065 120.499 120.500 -0.110 0.000 2.062 69 R HA -0.111 4.229 4.340 0.000 0.000 0.231 69 R C 1.726 177.931 176.300 -0.159 0.000 1.136 69 R CA 1.210 57.232 56.100 -0.130 0.000 0.948 69 R CB 0.096 30.305 30.300 -0.152 0.000 0.845 69 R HN 0.172 nan 8.270 nan 0.000 0.430 70 E N 0.375 120.423 120.200 -0.254 0.000 2.465 70 E HA 0.017 4.367 4.350 0.000 0.000 0.191 70 E C -0.286 176.237 176.600 -0.128 0.000 1.053 70 E CA 0.036 56.302 56.400 -0.224 0.000 0.869 70 E CB 0.479 29.952 29.700 -0.379 0.000 0.977 70 E HN 0.133 nan 8.360 nan 0.000 0.483 71 K N 1.354 121.693 120.400 -0.101 0.000 3.177 71 K HA -0.244 4.077 4.320 0.000 0.000 0.266 71 K C -0.156 176.415 176.600 -0.049 0.000 0.937 71 K CA 0.959 57.209 56.287 -0.062 0.000 0.702 71 K CB -1.016 31.454 32.500 -0.050 0.000 1.365 71 K HN 0.248 nan 8.250 nan 0.000 0.466 72 E N -0.102 120.075 120.200 -0.039 0.000 2.381 72 E HA 0.182 4.532 4.350 0.000 0.000 0.286 72 E C -1.077 175.532 176.600 0.015 0.000 0.960 72 E CA -0.972 55.418 56.400 -0.016 0.000 0.793 72 E CB 1.199 30.901 29.700 0.003 0.000 1.225 72 E HN 0.247 nan 8.360 nan 0.000 0.420 73 R N 4.866 125.336 120.500 -0.051 0.000 2.480 73 R HA 0.046 4.386 4.340 0.000 0.000 0.303 73 R C 0.369 176.654 176.300 -0.024 0.000 0.985 73 R CA -0.128 55.913 56.100 -0.099 0.000 1.051 73 R CB 0.293 30.454 30.300 -0.232 0.000 0.935 73 R HN 0.513 nan 8.270 nan 0.000 0.410 74 I N 4.132 124.689 120.570 -0.021 0.000 2.752 74 I HA -0.078 4.092 4.170 0.000 0.000 0.287 74 I C 0.115 176.167 176.117 -0.108 0.000 1.188 74 I CA 0.772 61.977 61.300 -0.158 0.000 1.427 74 I CB 0.822 38.640 38.000 -0.303 0.000 1.365 74 I HN 0.821 nan 8.210 nan 0.000 0.585 75 S N 6.110 121.744 115.700 -0.111 0.000 2.565 75 S HA 0.207 4.677 4.470 0.000 0.000 0.274 75 S C 1.158 175.764 174.600 0.009 0.000 1.309 75 S CA -0.895 57.296 58.200 -0.015 0.000 1.043 75 S CB 1.666 64.873 63.200 0.013 0.000 0.939 75 S HN 0.492 nan 8.310 nan 0.000 0.504 76 V N 2.818 122.793 119.914 0.100 0.000 2.453 76 V HA -0.248 3.872 4.120 0.000 0.000 0.252 76 V C 2.851 179.037 176.094 0.154 0.000 1.068 76 V CA 2.374 64.775 62.300 0.167 0.000 1.070 76 V CB -1.842 30.139 31.823 0.263 0.000 0.664 76 V HN 1.028 nan 8.190 nan 0.000 0.461 77 A N 0.011 122.919 122.820 0.147 0.000 1.873 77 A HA -0.068 4.252 4.320 0.000 0.000 0.215 77 A C 2.447 179.903 177.584 -0.214 0.000 1.186 77 A CA 2.030 54.041 52.037 -0.044 0.000 0.616 77 A CB -0.777 18.278 19.000 0.091 0.000 0.823 77 A HN 0.570 nan 8.150 nan 0.000 0.442 78 A N -0.205 122.542 122.820 -0.122 0.000 1.898 78 A HA 0.206 4.526 4.320 0.000 0.000 0.216 78 A C 2.511 180.001 177.584 -0.157 0.000 1.181 78 A CA 2.011 53.959 52.037 -0.150 0.000 0.620 78 A CB -1.040 17.850 19.000 -0.184 0.000 0.819 78 A HN 1.045 nan 8.150 nan 0.000 0.442 79 A N 0.474 123.211 122.820 -0.137 0.000 1.908 79 A HA -0.134 4.186 4.320 0.000 0.000 0.218 79 A C 2.553 180.089 177.584 -0.080 0.000 1.181 79 A CA 2.564 54.541 52.037 -0.099 0.000 0.627 79 A CB -1.067 17.904 19.000 -0.048 0.000 0.818 79 A HN 1.008 nan 8.150 nan 0.000 0.445 80 S N -0.181 115.442 115.700 -0.127 0.000 2.356 80 S HA -0.219 4.251 4.470 0.000 0.000 0.223 80 S C 1.958 176.454 174.600 -0.172 0.000 1.032 80 S CA 1.685 59.786 58.200 -0.164 0.000 1.005 80 S CB -0.419 62.557 63.200 -0.374 0.000 0.867 80 S HN 0.560 nan 8.310 nan 0.000 0.449 81 K N 0.690 120.956 120.400 -0.223 0.000 2.147 81 K HA 0.052 4.372 4.320 0.000 0.000 0.205 81 K C 2.068 178.635 176.600 -0.055 0.000 1.049 81 K CA 1.304 57.500 56.287 -0.152 0.000 0.936 81 K CB -0.291 32.114 32.500 -0.157 0.000 0.722 81 K HN 0.417 nan 8.250 nan 0.000 0.446 82 I N 0.869 121.421 120.570 -0.031 0.000 2.163 82 I HA -0.290 3.880 4.170 0.000 0.000 0.243 82 I C 2.304 178.522 176.117 0.169 0.000 1.085 82 I CA 1.001 62.334 61.300 0.054 0.000 1.347 82 I CB -0.645 37.355 38.000 0.000 0.000 1.044 82 I HN 0.268 nan 8.210 nan 0.000 0.408 83 L N 0.795 122.105 121.223 0.144 0.000 2.005 83 L HA -0.197 4.143 4.340 0.000 0.000 0.207 83 L C 2.847 179.748 176.870 0.051 0.000 1.072 83 L CA 2.229 57.181 54.840 0.187 0.000 0.744 83 L CB -0.877 41.261 42.059 0.131 0.000 0.895 83 L HN 0.208 nan 8.230 nan 0.000 0.433 84 S N -0.244 115.453 115.700 -0.005 0.000 2.368 84 S HA -0.327 4.143 4.470 0.000 0.000 0.226 84 S C 1.887 176.487 174.600 0.000 0.000 1.044 84 S CA 2.326 60.504 58.200 -0.035 0.000 1.062 84 S CB -0.803 62.351 63.200 -0.077 0.000 0.931 84 S HN 0.725 nan 8.310 nan 0.000 0.440 85 N N 0.902 119.609 118.700 0.011 0.000 2.223 85 N HA -0.067 4.673 4.740 0.000 0.000 0.185 85 N C 1.880 177.420 175.510 0.049 0.000 1.016 85 N CA 1.119 54.194 53.050 0.042 0.000 0.863 85 N CB -0.238 38.269 38.487 0.033 0.000 0.983 85 N HN 0.339 nan 8.380 nan 0.000 0.429 86 L N 1.473 122.700 121.223 0.007 0.000 1.976 86 L HA -0.120 4.221 4.340 0.000 0.000 0.209 86 L C 2.075 178.840 176.870 -0.176 0.000 1.071 86 L CA 1.619 56.371 54.840 -0.146 0.000 0.746 86 L CB -0.992 40.860 42.059 -0.345 0.000 0.890 86 L HN -0.006 nan 8.230 nan 0.000 0.432 87 V N -0.149 119.643 119.914 -0.204 0.000 2.317 87 V HA -0.379 3.741 4.120 0.000 0.000 0.251 87 V C 2.446 178.529 176.094 -0.019 0.000 1.065 87 V CA 2.350 64.550 62.300 -0.167 0.000 1.049 87 V CB -0.931 30.805 31.823 -0.145 0.000 0.651 87 V HN 0.597 nan 8.190 nan 0.000 0.450 88 Y N 0.130 120.375 120.300 -0.093 0.000 2.333 88 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 88 Y C 2.663 178.512 175.900 -0.084 0.000 1.144 88 Y CA 1.484 59.542 58.100 -0.070 0.000 1.228 88 Y CB 0.027 38.450 38.460 -0.062 0.000 0.985 88 Y HN 0.260 nan 8.280 nan 0.000 0.542 89 Q N -0.824 118.903 119.800 -0.121 0.000 2.170 89 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 89 Q C 0.933 176.689 176.000 -0.408 0.000 0.976 89 Q CA 1.518 57.150 55.803 -0.285 0.000 0.858 89 Q CB -0.350 28.180 28.738 -0.347 0.000 0.907 89 Q HN 0.675 nan 8.270 nan 0.000 0.433 90 Y N 0.276 120.416 120.300 -0.266 0.000 2.493 90 Y HA 0.168 4.718 4.550 0.000 0.000 0.275 90 Y C 0.534 176.304 175.900 -0.217 0.000 1.183 90 Y CA -0.351 57.612 58.100 -0.227 0.000 1.258 90 Y CB 0.290 38.609 38.460 -0.235 0.000 1.108 90 Y HN -0.165 nan 8.280 nan 0.000 0.521 91 K N 0.584 120.877 120.400 -0.179 0.000 2.491 91 K HA 0.156 4.476 4.320 0.000 0.000 0.279 91 K C 1.214 177.739 176.600 -0.126 0.000 1.026 91 K CA 1.328 57.502 56.287 -0.187 0.000 1.070 91 K CB -0.145 32.131 32.500 -0.374 0.000 0.887 91 K HN 0.573 nan 8.250 nan 0.000 0.481 92 G N 2.584 111.343 108.800 -0.069 0.000 2.258 92 G HA2 -0.353 3.607 3.960 0.000 0.000 0.233 92 G HA3 -0.353 3.607 3.960 0.000 0.000 0.233 92 G C 0.859 175.744 174.900 -0.025 0.000 1.006 92 G CA 0.348 45.420 45.100 -0.048 0.000 0.620 92 G HN 0.754 nan 8.290 nan 0.000 0.511 93 A N 0.117 122.935 122.820 -0.004 0.000 2.121 93 A HA 0.488 4.808 4.320 0.000 0.000 0.218 93 A C 2.704 180.292 177.584 0.007 0.000 1.154 93 A CA 2.422 54.474 52.037 0.025 0.000 0.679 93 A CB -0.528 18.542 19.000 0.117 0.000 0.795 93 A HN 2.566 nan 8.150 nan 0.000 0.458 94 G N -2.066 106.728 108.800 -0.009 0.000 2.184 94 G HA2 -0.150 3.810 3.960 0.000 0.000 0.206 94 G HA3 -0.150 3.810 3.960 0.000 0.000 0.206 94 G C 0.100 174.980 174.900 -0.034 0.000 0.995 94 G CA -0.048 45.040 45.100 -0.020 0.000 0.651 94 G HN 0.355 nan 8.290 nan 0.000 0.511 95 L N 1.249 122.442 121.223 -0.050 0.000 2.483 95 L HA 0.485 4.825 4.340 0.000 0.000 0.276 95 L C 0.807 177.652 176.870 -0.042 0.000 1.213 95 L CA 0.636 55.434 54.840 -0.071 0.000 0.843 95 L CB 1.329 43.307 42.059 -0.136 0.000 1.107 95 L HN 0.234 nan 8.230 nan 0.000 0.487 96 S N 5.427 121.110 115.700 -0.028 0.000 2.779 96 S HA 0.758 5.228 4.470 0.000 0.000 0.293 96 S C -0.737 173.859 174.600 -0.007 0.000 1.150 96 S CA -0.772 57.418 58.200 -0.016 0.000 1.057 96 S CB 0.521 63.714 63.200 -0.013 0.000 1.021 96 S HN 0.546 nan 8.310 nan 0.000 0.485 97 M N 3.162 122.753 119.600 -0.014 0.000 2.323 97 M HA 0.520 5.000 4.480 0.000 0.000 0.278 97 M C -0.616 175.656 176.300 -0.046 0.000 1.069 97 M CA -0.829 54.462 55.300 -0.015 0.000 0.950 97 M CB 1.118 33.717 32.600 -0.001 0.000 1.879 97 M HN 0.569 nan 8.290 nan 0.000 0.491 98 G N 1.284 110.068 108.800 -0.026 0.000 2.487 98 G HA2 0.673 4.633 3.960 0.000 0.000 0.314 98 G HA3 0.673 4.633 3.960 0.000 0.000 0.314 98 G C -1.297 173.568 174.900 -0.057 0.000 1.267 98 G CA -0.435 44.642 45.100 -0.038 0.000 0.937 98 G HN 0.791 nan 8.290 nan 0.000 0.481 99 T N 1.334 115.774 114.554 -0.190 0.000 2.900 99 T HA 0.608 4.958 4.350 0.000 0.000 0.303 99 T C -0.863 173.776 174.700 -0.101 0.000 1.142 99 T CA -0.558 61.482 62.100 -0.100 0.000 1.007 99 T CB 1.498 70.322 68.868 -0.074 0.000 1.156 99 T HN 0.333 nan 8.240 nan 0.000 0.490 100 M N 4.143 123.744 119.600 0.002 0.000 2.268 100 M HA 0.589 5.069 4.480 0.000 0.000 0.344 100 M C -0.836 175.502 176.300 0.062 0.000 1.106 100 M CA -0.555 54.782 55.300 0.061 0.000 1.010 100 M CB 1.430 34.105 32.600 0.125 0.000 1.649 100 M HN 0.401 nan 8.290 nan 0.000 0.443 101 I N 3.346 123.983 120.570 0.110 0.000 2.354 101 I HA 0.347 4.517 4.170 0.000 0.000 0.286 101 I C -1.001 175.218 176.117 0.170 0.000 1.007 101 I CA -0.400 60.973 61.300 0.120 0.000 1.167 101 I CB 0.689 38.767 38.000 0.130 0.000 1.320 101 I HN 0.629 nan 8.210 nan 0.000 0.458 102 C N 4.717 124.096 119.300 0.133 0.000 2.382 102 C HA 0.951 5.411 4.460 0.000 0.000 0.327 102 C C 0.713 175.816 174.990 0.189 0.000 1.250 102 C CA -0.485 58.626 59.018 0.156 0.000 1.707 102 C CB 0.901 28.714 27.740 0.122 0.000 2.272 102 C HN 0.998 nan 8.230 nan 0.000 0.506 103 G N 0.821 109.751 108.800 0.216 0.000 2.698 103 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 103 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 103 G C -2.222 172.860 174.900 0.304 0.000 1.437 103 G CA -0.156 45.104 45.100 0.268 0.000 0.852 103 G HN 0.524 nan 8.290 nan 0.000 0.499 104 Y N 2.106 122.518 120.300 0.187 0.000 2.681 104 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 104 Y C 1.124 177.107 175.900 0.139 0.000 1.029 104 Y CA -0.807 57.385 58.100 0.155 0.000 1.279 104 Y CB 0.885 39.430 38.460 0.142 0.000 1.096 104 Y HN 0.761 nan 8.280 nan 0.000 0.580 105 T N -0.864 113.925 114.554 0.393 0.000 3.401 105 T HA 0.107 4.457 4.350 0.000 0.000 0.225 105 T C 0.944 175.766 174.700 0.203 0.000 0.961 105 T CA 1.033 63.256 62.100 0.205 0.000 1.429 105 T CB -0.039 68.909 68.868 0.132 0.000 1.213 105 T HN 0.482 nan 8.240 nan 0.000 0.440 106 E N 1.027 121.308 120.200 0.136 0.000 4.430 106 E HA -0.276 4.074 4.350 0.000 0.000 0.225 106 E C 1.087 177.775 176.600 0.148 0.000 0.800 106 E CA 1.293 57.773 56.400 0.134 0.000 1.238 106 E CB -2.064 27.721 29.700 0.141 0.000 1.657 106 E HN 1.209 nan 8.360 nan 0.000 0.381 107 G N 0.263 109.204 108.800 0.235 0.000 2.615 107 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 107 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 107 G C -2.720 172.138 174.900 -0.069 0.000 1.339 107 G CA -0.438 44.793 45.100 0.218 0.000 0.884 107 G HN 0.086 nan 8.290 nan 0.000 0.559 108 P HA 0.445 nan 4.420 nan 0.000 0.271 108 P C -0.279 176.989 177.300 -0.053 0.000 1.220 108 P CA 0.519 63.374 63.100 -0.410 0.000 0.768 108 P CB 1.170 32.636 31.700 -0.390 0.000 0.848 109 T N 4.201 118.771 114.554 0.027 0.000 2.916 109 T HA 0.590 4.941 4.350 0.000 0.000 0.298 109 T C -0.440 174.305 174.700 0.075 0.000 1.031 109 T CA -0.362 61.764 62.100 0.043 0.000 0.993 109 T CB 0.778 69.694 68.868 0.081 0.000 1.045 109 T HN 0.159 nan 8.240 nan 0.000 0.454 110 I N 2.879 123.464 120.570 0.025 0.000 2.499 110 I HA 0.414 4.584 4.170 0.000 0.000 0.288 110 I C -1.454 174.708 176.117 0.074 0.000 1.048 110 I CA -0.890 60.492 61.300 0.136 0.000 1.062 110 I CB 1.879 40.028 38.000 0.249 0.000 1.238 110 I HN 0.586 nan 8.210 nan 0.000 0.426 111 Y N 5.106 125.533 120.300 0.210 0.000 2.341 111 Y HA 0.323 4.873 4.550 0.000 0.000 0.338 111 Y C -0.339 175.584 175.900 0.037 0.000 0.965 111 Y CA -0.667 57.525 58.100 0.152 0.000 1.108 111 Y CB 1.799 40.308 38.460 0.083 0.000 1.180 111 Y HN 0.429 nan 8.280 nan 0.000 0.458 112 Y N 3.894 124.136 120.300 -0.096 0.000 2.327 112 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 112 Y C -1.287 174.535 175.900 -0.130 0.000 1.035 112 Y CA -0.834 57.040 58.100 -0.377 0.000 1.165 112 Y CB 0.681 38.505 38.460 -1.060 0.000 1.181 112 Y HN 0.332 nan 8.280 nan 0.000 0.494 113 V N 6.977 126.433 119.914 -0.765 0.000 2.638 113 V HA 0.358 4.478 4.120 0.000 0.000 0.306 113 V C -1.154 174.516 176.094 -0.706 0.000 1.052 113 V CA -0.770 61.183 62.300 -0.578 0.000 0.885 113 V CB 1.815 33.493 31.823 -0.241 0.000 0.999 113 V HN 0.861 nan 8.190 nan 0.000 0.424 114 D N 1.949 122.031 120.400 -0.530 0.000 2.477 114 D HA 0.315 4.955 4.640 0.000 0.000 0.234 114 D C 0.862 177.084 176.300 -0.130 0.000 1.048 114 D CA -0.254 53.559 54.000 -0.311 0.000 0.959 114 D CB 1.709 42.390 40.800 -0.198 0.000 1.408 114 D HN 0.379 nan 8.370 nan 0.000 0.496 115 S N -0.489 115.164 115.700 -0.079 0.000 2.584 115 S HA -0.127 4.343 4.470 0.000 0.000 0.240 115 S C 0.425 175.015 174.600 -0.016 0.000 0.975 115 S CA 0.516 58.685 58.200 -0.053 0.000 0.949 115 S CB -0.379 62.792 63.200 -0.047 0.000 0.761 115 S HN 0.454 nan 8.310 nan 0.000 0.536 116 D N 0.966 121.372 120.400 0.009 0.000 2.350 116 D HA 0.283 4.923 4.640 0.000 0.000 0.213 116 D C 1.492 177.855 176.300 0.105 0.000 1.031 116 D CA 0.818 54.847 54.000 0.047 0.000 0.861 116 D CB 0.189 41.026 40.800 0.061 0.000 0.926 116 D HN 0.562 nan 8.370 nan 0.000 0.520 117 G N 0.245 109.100 108.800 0.092 0.000 2.163 117 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 117 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 117 G C 0.421 175.347 174.900 0.043 0.000 0.991 117 G CA 0.062 45.253 45.100 0.151 0.000 0.653 117 G HN 0.255 nan 8.290 nan 0.000 0.518 118 T N 0.581 115.152 114.554 0.028 0.000 2.851 118 T HA 0.535 4.885 4.350 0.000 0.000 0.298 118 T C 0.320 175.017 174.700 -0.006 0.000 0.977 118 T CA 0.274 62.402 62.100 0.047 0.000 1.126 118 T CB 1.557 70.516 68.868 0.151 0.000 0.916 118 T HN 0.566 nan 8.240 nan 0.000 0.529 119 R N 3.368 123.896 120.500 0.047 0.000 2.483 119 R HA 0.605 4.945 4.340 0.000 0.000 0.303 119 R C -1.689 174.733 176.300 0.202 0.000 0.987 119 R CA -0.563 55.578 56.100 0.069 0.000 0.881 119 R CB 0.626 30.921 30.300 -0.008 0.000 1.177 119 R HN 0.577 nan 8.270 nan 0.000 0.451 120 L N 3.491 124.899 121.223 0.308 0.000 2.422 120 L HA 0.529 4.869 4.340 0.000 0.000 0.264 120 L C -0.718 176.388 176.870 0.393 0.000 0.984 120 L CA -1.042 54.004 54.840 0.344 0.000 0.819 120 L CB 2.461 44.710 42.059 0.317 0.000 1.330 120 L HN 0.546 nan 8.230 nan 0.000 0.410 121 K N 0.922 121.477 120.400 0.259 0.000 2.130 121 K HA 0.788 5.108 4.320 0.000 0.000 0.268 121 K C -0.327 176.372 176.600 0.166 0.000 0.983 121 K CA -0.257 56.004 56.287 -0.043 0.000 0.893 121 K CB 1.832 34.177 32.500 -0.258 0.000 1.066 121 K HN 0.791 nan 8.250 nan 0.000 0.450 122 G N 1.403 110.283 108.800 0.133 0.000 2.606 122 G HA2 0.145 4.105 3.960 0.000 0.000 0.300 122 G HA3 0.145 4.105 3.960 0.000 0.000 0.300 122 G C -0.821 173.954 174.900 -0.208 0.000 1.360 122 G CA -0.511 44.483 45.100 -0.176 0.000 0.783 122 G HN 0.627 nan 8.290 nan 0.000 0.484 123 D N -0.997 119.214 120.400 -0.315 0.000 2.431 123 D HA 0.173 4.813 4.640 0.000 0.000 0.227 123 D C 0.464 176.654 176.300 -0.183 0.000 1.030 123 D CA 0.849 54.774 54.000 -0.125 0.000 0.897 123 D CB 1.465 42.236 40.800 -0.048 0.000 1.058 123 D HN 0.223 nan 8.370 nan 0.000 0.500 124 I N 0.643 120.960 120.570 -0.422 0.000 2.512 124 I HA 0.327 4.497 4.170 0.000 0.000 0.287 124 I C -1.284 174.645 176.117 -0.314 0.000 1.069 124 I CA -0.590 60.557 61.300 -0.255 0.000 1.056 124 I CB 1.985 39.822 38.000 -0.272 0.000 1.229 124 I HN -0.291 nan 8.210 nan 0.000 0.429 125 F N 4.270 124.304 119.950 0.140 0.000 2.578 125 F HA 0.592 5.119 4.527 0.000 0.000 0.311 125 F C -0.383 175.386 175.800 -0.051 0.000 1.094 125 F CA -0.685 57.388 58.000 0.122 0.000 0.923 125 F CB 2.182 41.255 39.000 0.120 0.000 1.230 125 F HN 0.330 nan 8.300 nan 0.000 0.450 126 C N 2.721 122.017 119.300 -0.007 0.000 2.482 126 C HA 0.842 5.302 4.460 0.000 0.000 0.317 126 C C -0.833 174.099 174.990 -0.097 0.000 1.197 126 C CA -0.887 57.921 59.018 -0.350 0.000 1.432 126 C CB 1.498 28.502 27.740 -1.227 0.000 2.062 126 C HN 0.544 nan 8.230 nan 0.000 0.471 127 V N 2.817 122.723 119.914 -0.014 0.000 2.686 127 V HA 1.007 5.127 4.120 0.000 0.000 0.306 127 V C 0.232 176.357 176.094 0.052 0.000 1.065 127 V CA 0.426 62.764 62.300 0.064 0.000 0.894 127 V CB 1.420 33.328 31.823 0.141 0.000 1.004 127 V HN 1.449 nan 8.190 nan 0.000 0.424 128 G N 2.800 111.639 108.800 0.066 0.000 2.347 128 G HA2 0.163 4.123 3.960 0.000 0.000 0.477 128 G HA3 0.163 4.123 3.960 0.000 0.000 0.477 128 G C 0.446 175.399 174.900 0.090 0.000 1.349 128 G CA 0.041 45.184 45.100 0.072 0.000 1.000 128 G HN 1.307 nan 8.290 nan 0.000 0.605 129 S N -1.220 114.550 115.700 0.117 0.000 2.469 129 S HA 0.137 4.607 4.470 0.000 0.000 0.238 129 S C 2.013 176.736 174.600 0.205 0.000 0.998 129 S CA 1.981 60.278 58.200 0.162 0.000 0.957 129 S CB 0.107 63.445 63.200 0.230 0.000 0.764 129 S HN 2.031 nan 8.310 nan 0.000 0.514 130 G N 1.264 110.185 108.800 0.202 0.000 3.159 130 G HA2 0.186 4.146 3.960 0.000 0.000 0.232 130 G HA3 0.186 4.146 3.960 0.000 0.000 0.232 130 G C 1.219 176.253 174.900 0.224 0.000 1.116 130 G CA 0.177 45.478 45.100 0.335 0.000 0.767 130 G HN 0.690 nan 8.290 nan 0.000 0.547 131 Q N 1.115 120.959 119.800 0.072 0.000 2.029 131 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 131 Q C 2.260 178.233 176.000 -0.045 0.000 0.999 131 Q CA 2.601 58.378 55.803 -0.042 0.000 0.857 131 Q CB -1.516 27.209 28.738 -0.022 0.000 0.926 131 Q HN 0.313 nan 8.270 nan 0.000 0.415 132 T N -1.927 112.582 114.554 -0.077 0.000 2.849 132 T HA -0.153 4.197 4.350 0.000 0.000 0.270 132 T C 1.369 175.952 174.700 -0.196 0.000 1.066 132 T CA 1.293 63.317 62.100 -0.126 0.000 1.130 132 T CB -0.448 68.223 68.868 -0.328 0.000 0.864 132 T HN 0.334 nan 8.240 nan 0.000 0.481 133 F N 2.149 122.146 119.950 0.078 0.000 2.187 133 F HA 0.384 4.911 4.527 0.000 0.000 0.295 133 F C 2.954 178.789 175.800 0.060 0.000 1.091 133 F CA 0.287 58.329 58.000 0.070 0.000 1.308 133 F CB -1.141 37.898 39.000 0.065 0.000 1.030 133 F HN 0.260 nan 8.300 nan 0.000 0.487 134 A N -0.933 121.993 122.820 0.177 0.000 1.898 134 A HA -0.195 4.125 4.320 0.000 0.000 0.216 134 A C 2.079 179.697 177.584 0.057 0.000 1.181 134 A CA 1.228 53.308 52.037 0.073 0.000 0.620 134 A CB -1.483 17.505 19.000 -0.019 0.000 0.819 134 A HN 0.474 nan 8.150 nan 0.000 0.442 135 Y N 0.111 120.428 120.300 0.028 0.000 2.256 135 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 135 Y C 2.705 178.592 175.900 -0.021 0.000 1.155 135 Y CA 0.373 58.464 58.100 -0.015 0.000 1.203 135 Y CB -0.303 38.134 38.460 -0.038 0.000 0.980 135 Y HN 0.429 nan 8.280 nan 0.000 0.530 136 G N -0.239 108.658 108.800 0.162 0.000 2.511 136 G HA2 -0.275 3.686 3.960 0.000 0.000 0.216 136 G HA3 -0.275 3.686 3.960 0.000 0.000 0.216 136 G C 1.709 176.649 174.900 0.066 0.000 1.218 136 G CA 1.492 46.647 45.100 0.092 0.000 0.788 136 G HN 0.223 nan 8.290 nan 0.000 0.560 137 V N 0.700 120.654 119.914 0.066 0.000 2.250 137 V HA -0.202 3.918 4.120 0.000 0.000 0.250 137 V C 2.894 178.996 176.094 0.012 0.000 1.060 137 V CA 1.795 64.112 62.300 0.028 0.000 1.030 137 V CB -0.662 31.175 31.823 0.023 0.000 0.643 137 V HN 0.248 nan 8.190 nan 0.000 0.445 138 L N 0.176 121.411 121.223 0.020 0.000 1.971 138 L HA -0.221 4.119 4.340 0.000 0.000 0.215 138 L C 2.280 179.148 176.870 -0.004 0.000 1.072 138 L CA 2.186 57.014 54.840 -0.019 0.000 0.758 138 L CB -1.175 40.883 42.059 -0.002 0.000 0.889 138 L HN 0.352 nan 8.230 nan 0.000 0.433 139 D N -1.046 119.368 120.400 0.023 0.000 2.203 139 D HA -0.159 4.481 4.640 0.000 0.000 0.199 139 D C 2.179 178.487 176.300 0.013 0.000 0.997 139 D CA 1.635 55.635 54.000 0.001 0.000 0.863 139 D CB -0.071 40.719 40.800 -0.017 0.000 0.928 139 D HN 0.504 nan 8.370 nan 0.000 0.458 140 S N -1.077 114.629 115.700 0.010 0.000 2.535 140 S HA 0.089 4.559 4.470 0.000 0.000 0.214 140 S C 1.215 175.815 174.600 -0.001 0.000 0.980 140 S CA -0.135 58.068 58.200 0.004 0.000 0.907 140 S CB 0.264 63.463 63.200 -0.002 0.000 0.790 140 S HN 0.026 nan 8.310 nan 0.000 0.510 141 N N -0.200 118.498 118.700 -0.004 0.000 2.210 141 N HA 0.236 4.976 4.740 0.000 0.000 0.203 141 N C -0.538 174.937 175.510 -0.057 0.000 1.175 141 N CA -0.328 52.705 53.050 -0.029 0.000 0.894 141 N CB 0.096 38.563 38.487 -0.033 0.000 1.041 141 N HN 0.524 nan 8.380 nan 0.000 0.506 142 Y N 1.768 121.962 120.300 -0.176 0.000 2.465 142 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 142 Y C -0.463 175.367 175.900 -0.117 0.000 1.102 142 Y CA 0.035 57.990 58.100 -0.241 0.000 1.358 142 Y CB 0.332 38.605 38.460 -0.311 0.000 1.213 142 Y HN -0.277 nan 8.280 nan 0.000 0.525 143 K N 6.292 126.185 120.400 -0.845 0.000 2.464 143 K HA 0.099 4.419 4.320 0.000 0.000 0.253 143 K C -0.202 175.940 176.600 -0.764 0.000 0.933 143 K CA -0.693 55.260 56.287 -0.557 0.000 0.801 143 K CB 0.619 32.974 32.500 -0.241 0.000 1.271 143 K HN 0.842 nan 8.250 nan 0.000 0.430 144 W N 3.459 124.474 121.300 -0.474 0.000 2.402 144 W HA -0.080 4.580 4.660 0.000 0.000 0.286 144 W C -0.410 176.092 176.519 -0.028 0.000 1.221 144 W CA 1.376 58.608 57.345 -0.189 0.000 1.257 144 W CB 0.520 29.976 29.460 -0.007 0.000 1.120 144 W HN 0.573 nan 8.180 nan 0.000 0.551 145 D N 1.910 122.312 120.400 0.003 0.000 2.323 145 D HA 0.016 4.656 4.640 0.000 0.000 0.239 145 D C 0.256 176.537 176.300 -0.031 0.000 1.129 145 D CA 0.205 54.207 54.000 0.004 0.000 0.865 145 D CB 0.019 40.867 40.800 0.081 0.000 0.913 145 D HN 0.049 nan 8.370 nan 0.000 0.517 146 L N 1.487 122.669 121.223 -0.067 0.000 2.483 146 L HA -0.047 4.293 4.340 0.000 0.000 0.276 146 L C 1.224 178.153 176.870 0.099 0.000 1.213 146 L CA 0.230 55.047 54.840 -0.038 0.000 0.843 146 L CB 0.804 42.762 42.059 -0.169 0.000 1.107 146 L HN -0.044 nan 8.230 nan 0.000 0.487 147 S N 1.986 117.716 115.700 0.050 0.000 2.624 147 S HA 0.204 4.674 4.470 0.000 0.000 0.263 147 S C 1.155 175.843 174.600 0.148 0.000 1.287 147 S CA -0.649 57.602 58.200 0.085 0.000 0.990 147 S CB 1.063 64.278 63.200 0.025 0.000 0.950 147 S HN 0.355 nan 8.310 nan 0.000 0.561 148 V N 1.288 121.295 119.914 0.154 0.000 2.307 148 V HA -0.120 4.000 4.120 0.000 0.000 0.245 148 V C 2.823 178.880 176.094 -0.063 0.000 1.045 148 V CA 2.194 64.552 62.300 0.096 0.000 1.024 148 V CB -1.177 30.657 31.823 0.017 0.000 0.651 148 V HN 1.044 nan 8.190 nan 0.000 0.449 149 E N 0.036 120.211 120.200 -0.042 0.000 2.070 149 E HA -0.305 4.045 4.350 0.000 0.000 0.197 149 E C 1.845 178.417 176.600 -0.046 0.000 1.004 149 E CA 1.914 58.275 56.400 -0.064 0.000 0.805 149 E CB -0.076 29.599 29.700 -0.042 0.000 0.744 149 E HN 0.593 nan 8.360 nan 0.000 0.451 150 D N -0.123 120.256 120.400 -0.035 0.000 2.117 150 D HA -0.081 4.559 4.640 0.000 0.000 0.198 150 D C 1.801 178.100 176.300 -0.001 0.000 0.982 150 D CA 1.285 55.277 54.000 -0.013 0.000 0.828 150 D CB -0.388 40.390 40.800 -0.037 0.000 0.967 150 D HN 0.281 nan 8.370 nan 0.000 0.464 151 A N 0.884 123.642 122.820 -0.104 0.000 1.865 151 A HA -0.171 4.149 4.320 0.000 0.000 0.217 151 A C 2.384 179.943 177.584 -0.041 0.000 1.191 151 A CA 1.135 53.072 52.037 -0.166 0.000 0.623 151 A CB -0.993 17.549 19.000 -0.764 0.000 0.826 151 A HN 0.228 nan 8.150 nan 0.000 0.444 152 L N -2.246 118.900 121.223 -0.129 0.000 2.043 152 L HA -0.261 4.079 4.340 0.000 0.000 0.212 152 L C 2.610 179.484 176.870 0.006 0.000 1.075 152 L CA 2.147 56.925 54.840 -0.103 0.000 0.752 152 L CB -0.592 41.351 42.059 -0.193 0.000 0.891 152 L HN 0.649 nan 8.230 nan 0.000 0.432 153 Y N -0.004 120.252 120.300 -0.074 0.000 2.163 153 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 153 Y C 2.409 178.304 175.900 -0.008 0.000 1.136 153 Y CA 1.445 59.516 58.100 -0.049 0.000 1.147 153 Y CB -0.076 38.345 38.460 -0.066 0.000 0.987 153 Y HN 0.035 nan 8.280 nan 0.000 0.509 154 L N 0.635 121.896 121.223 0.063 0.000 2.043 154 L HA -0.121 4.219 4.340 0.000 0.000 0.212 154 L C 2.264 179.136 176.870 0.002 0.000 1.075 154 L CA 2.328 57.166 54.840 -0.003 0.000 0.752 154 L CB -1.399 40.656 42.059 -0.007 0.000 0.891 154 L HN 0.351 nan 8.230 nan 0.000 0.432 155 G N -0.881 107.997 108.800 0.130 0.000 2.575 155 G HA2 -0.335 3.625 3.960 0.000 0.000 0.215 155 G HA3 -0.335 3.625 3.960 0.000 0.000 0.215 155 G C 1.599 176.501 174.900 0.003 0.000 1.262 155 G CA 0.805 45.995 45.100 0.150 0.000 0.807 155 G HN 0.432 nan 8.290 nan 0.000 0.567 156 K N 0.093 120.466 120.400 -0.045 0.000 2.117 156 K HA -0.324 3.996 4.320 0.000 0.000 0.215 156 K C 2.552 179.061 176.600 -0.153 0.000 1.053 156 K CA 2.155 58.396 56.287 -0.077 0.000 0.935 156 K CB -0.155 32.275 32.500 -0.117 0.000 0.719 156 K HN 0.189 nan 8.250 nan 0.000 0.460 157 R N 0.699 121.005 120.500 -0.324 0.000 2.073 157 R HA -0.022 4.318 4.340 0.000 0.000 0.234 157 R C 2.197 178.445 176.300 -0.086 0.000 1.134 157 R CA 2.209 58.130 56.100 -0.299 0.000 0.952 157 R CB -0.691 29.320 30.300 -0.482 0.000 0.850 157 R HN 0.164 nan 8.270 nan 0.000 0.433 158 S N 0.432 116.104 115.700 -0.047 0.000 2.383 158 S HA -0.083 4.387 4.470 0.000 0.000 0.229 158 S C 1.795 176.430 174.600 0.058 0.000 1.030 158 S CA 1.266 59.481 58.200 0.025 0.000 1.002 158 S CB -0.235 62.986 63.200 0.035 0.000 0.829 158 S HN 0.234 nan 8.310 nan 0.000 0.467 159 I N 0.996 121.592 120.570 0.043 0.000 2.252 159 I HA -0.088 4.082 4.170 0.000 0.000 0.245 159 I C 2.274 178.430 176.117 0.064 0.000 1.102 159 I CA 0.866 62.200 61.300 0.055 0.000 1.385 159 I CB -1.076 36.953 38.000 0.048 0.000 1.064 159 I HN 0.283 nan 8.210 nan 0.000 0.414 160 L N 1.678 122.936 121.223 0.058 0.000 2.043 160 L HA -0.189 4.151 4.340 0.000 0.000 0.212 160 L C 2.639 179.611 176.870 0.171 0.000 1.075 160 L CA 2.222 57.116 54.840 0.090 0.000 0.752 160 L CB -0.775 41.342 42.059 0.097 0.000 0.891 160 L HN 0.201 nan 8.230 nan 0.000 0.432 161 A N -0.643 122.302 122.820 0.208 0.000 1.908 161 A HA -0.182 4.138 4.320 0.000 0.000 0.218 161 A C 2.434 180.114 177.584 0.159 0.000 1.181 161 A CA 2.208 54.409 52.037 0.273 0.000 0.627 161 A CB -1.216 17.910 19.000 0.210 0.000 0.818 161 A HN 0.608 nan 8.150 nan 0.000 0.445 162 A N -0.240 122.658 122.820 0.130 0.000 1.841 162 A HA 0.197 4.518 4.320 0.000 0.000 0.214 162 A C 2.573 180.104 177.584 -0.088 0.000 1.195 162 A CA 2.261 54.337 52.037 0.066 0.000 0.611 162 A CB -1.365 17.732 19.000 0.162 0.000 0.835 162 A HN 1.275 nan 8.150 nan 0.000 0.443 163 A N -0.778 122.028 122.820 -0.024 0.000 1.971 163 A HA -0.341 3.979 4.320 0.000 0.000 0.222 163 A C 2.051 179.549 177.584 -0.144 0.000 1.182 163 A CA 2.761 54.755 52.037 -0.072 0.000 0.649 163 A CB -1.014 17.959 19.000 -0.045 0.000 0.818 163 A HN 0.824 nan 8.150 nan 0.000 0.458 164 H N -0.854 118.063 119.070 -0.254 0.000 2.299 164 H HA 0.007 4.563 4.556 0.000 0.000 0.302 164 H C 2.278 177.378 175.328 -0.380 0.000 1.078 164 H CA 1.952 57.785 56.048 -0.358 0.000 1.323 164 H CB -0.015 29.570 29.762 -0.294 0.000 1.381 164 H HN 0.277 nan 8.280 nan 0.000 0.498 165 R N 0.461 120.610 120.500 -0.586 0.000 2.075 165 R HA 0.012 4.352 4.340 0.000 0.000 0.226 165 R C 0.106 175.984 176.300 -0.703 0.000 1.114 165 R CA 0.658 56.258 56.100 -0.834 0.000 0.972 165 R CB -0.750 28.712 30.300 -1.397 0.000 0.869 165 R HN 0.384 nan 8.270 nan 0.000 0.437 166 D N 0.319 120.342 120.400 -0.628 0.000 2.348 166 D HA 0.159 4.799 4.640 0.000 0.000 0.253 166 D C 0.722 176.855 176.300 -0.279 0.000 1.161 166 D CA 0.092 53.930 54.000 -0.270 0.000 0.876 166 D CB 1.461 42.252 40.800 -0.016 0.000 1.160 166 D HN 0.108 nan 8.370 nan 0.000 0.459 167 A N 3.831 126.426 122.820 -0.375 0.000 2.015 167 A HA -0.158 4.162 4.320 0.000 0.000 0.219 167 A C 1.110 178.423 177.584 -0.453 0.000 1.163 167 A CA 0.963 52.711 52.037 -0.483 0.000 0.646 167 A CB -0.500 18.102 19.000 -0.663 0.000 0.806 167 A HN 0.677 nan 8.150 nan 0.000 0.448 168 Y N 0.302 120.580 120.300 -0.038 0.000 2.466 168 Y HA 0.288 4.838 4.550 0.000 0.000 0.272 168 Y C 0.597 176.477 175.900 -0.034 0.000 1.169 168 Y CA -0.588 57.493 58.100 -0.031 0.000 1.285 168 Y CB -0.175 38.282 38.460 -0.004 0.000 1.078 168 Y HN 0.086 nan 8.280 nan 0.000 0.523 169 S N -0.745 114.978 115.700 0.040 0.000 2.536 169 S HA 0.847 5.317 4.470 0.000 0.000 0.298 169 S C 0.361 174.938 174.600 -0.038 0.000 1.083 169 S CA -0.229 57.983 58.200 0.019 0.000 0.995 169 S CB 2.134 65.354 63.200 0.033 0.000 1.058 169 S HN 0.475 nan 8.310 nan 0.000 0.488 170 G N -0.009 108.774 108.800 -0.029 0.000 2.356 170 G HA2 0.499 4.459 3.960 0.000 0.000 0.266 170 G HA3 0.499 4.459 3.960 0.000 0.000 0.266 170 G C 0.246 175.124 174.900 -0.037 0.000 1.312 170 G CA 0.260 45.329 45.100 -0.052 0.000 0.922 170 G HN 1.738 nan 8.290 nan 0.000 0.480 171 G N -0.903 107.868 108.800 -0.049 0.000 5.259 171 G HA2 0.293 4.253 3.960 0.000 0.000 0.288 171 G HA3 0.293 4.253 3.960 0.000 0.000 0.288 171 G C 0.858 175.752 174.900 -0.011 0.000 1.534 171 G CA 1.858 46.938 45.100 -0.034 0.000 1.031 171 G HN 2.867 nan 8.290 nan 0.000 0.724 172 S N -1.524 114.179 115.700 0.005 0.000 2.615 172 S HA 0.711 5.181 4.470 0.000 0.000 0.269 172 S C -1.091 173.532 174.600 0.037 0.000 1.161 172 S CA -0.046 58.171 58.200 0.028 0.000 0.817 172 S CB 2.247 65.463 63.200 0.027 0.000 1.131 172 S HN 1.525 nan 8.310 nan 0.000 0.467 173 V N 1.567 121.516 119.914 0.058 0.000 2.435 173 V HA 0.523 4.643 4.120 0.000 0.000 0.290 173 V C -0.376 175.733 176.094 0.025 0.000 1.030 173 V CA -0.707 61.633 62.300 0.067 0.000 0.881 173 V CB 1.149 33.041 31.823 0.113 0.000 0.983 173 V HN 0.930 nan 8.190 nan 0.000 0.445 174 N N 3.651 122.396 118.700 0.074 0.000 2.372 174 N HA 0.686 5.426 4.740 0.000 0.000 0.291 174 N C -1.249 174.361 175.510 0.166 0.000 1.024 174 N CA -0.575 52.550 53.050 0.125 0.000 0.873 174 N CB 1.820 40.468 38.487 0.267 0.000 1.206 174 N HN 0.544 nan 8.380 nan 0.000 0.486 175 L N 2.781 124.020 121.223 0.026 0.000 2.346 175 L HA 0.560 4.900 4.340 0.000 0.000 0.274 175 L C -1.333 175.568 176.870 0.051 0.000 1.007 175 L CA -0.735 54.154 54.840 0.082 0.000 0.818 175 L CB 1.051 43.138 42.059 0.046 0.000 1.284 175 L HN 0.531 nan 8.230 nan 0.000 0.424 176 Y N 0.547 120.943 120.300 0.159 0.000 2.504 176 Y HA 0.350 4.900 4.550 0.000 0.000 0.344 176 Y C -0.620 175.475 175.900 0.325 0.000 1.023 176 Y CA -0.726 57.527 58.100 0.255 0.000 1.020 176 Y CB 1.886 40.426 38.460 0.133 0.000 1.282 176 Y HN 0.462 nan 8.280 nan 0.000 0.454 177 H N 2.303 121.659 119.070 0.477 0.000 2.589 177 H HA 0.702 5.258 4.556 0.000 0.000 0.335 177 H C -1.766 173.803 175.328 0.401 0.000 1.019 177 H CA -0.888 55.392 56.048 0.388 0.000 1.213 177 H CB 1.225 31.246 29.762 0.431 0.000 1.472 177 H HN 0.495 nan 8.280 nan 0.000 0.508 178 V N 5.902 126.105 119.914 0.481 0.000 2.350 178 V HA 0.187 4.307 4.120 0.000 0.000 0.276 178 V C 0.570 176.824 176.094 0.268 0.000 1.028 178 V CA -0.406 62.100 62.300 0.344 0.000 0.860 178 V CB 1.094 33.129 31.823 0.353 0.000 0.990 178 V HN 0.905 nan 8.190 nan 0.000 0.453 179 T N 0.286 114.906 114.554 0.109 0.000 2.938 179 T HA 0.392 4.742 4.350 0.000 0.000 0.285 179 T C 0.889 175.578 174.700 -0.018 0.000 1.028 179 T CA -0.441 61.717 62.100 0.096 0.000 1.005 179 T CB 1.882 70.646 68.868 -0.174 0.000 1.157 179 T HN 0.619 nan 8.240 nan 0.000 0.550 180 E N 0.027 119.861 120.200 -0.610 0.000 2.265 180 E HA -0.102 4.248 4.350 0.000 0.000 0.196 180 E C -0.140 176.388 176.600 -0.120 0.000 0.996 180 E CA 0.795 56.804 56.400 -0.651 0.000 0.832 180 E CB 0.080 29.220 29.700 -0.934 0.000 0.756 180 E HN 0.598 nan 8.360 nan 0.000 0.491 184 W N -0.145 121.089 121.300 -0.110 0.000 2.509 184 W HA 0.801 5.461 4.660 0.000 0.000 0.351 184 W C -0.839 175.692 176.519 0.019 0.000 1.107 184 W CA -1.301 56.061 57.345 0.029 0.000 1.264 184 W CB 0.738 30.295 29.460 0.162 0.000 1.312 184 W HN 0.348 nan 8.180 nan 0.000 0.608 185 I N 2.864 123.681 120.570 0.411 0.000 2.436 185 I HA 0.137 4.307 4.170 0.000 0.000 0.289 185 I C -1.022 175.238 176.117 0.238 0.000 1.010 185 I CA -1.090 60.329 61.300 0.199 0.000 1.098 185 I CB 1.488 39.486 38.000 -0.005 0.000 1.266 185 I HN 0.398 nan 8.210 nan 0.000 0.434 186 Y N 5.835 126.141 120.300 0.010 0.000 2.377 186 Y HA 0.179 4.729 4.550 0.000 0.000 0.330 186 Y C 0.538 176.173 175.900 -0.441 0.000 1.108 186 Y CA 0.197 58.067 58.100 -0.384 0.000 1.308 186 Y CB 0.376 38.652 38.460 -0.307 0.000 1.216 186 Y HN 0.410 nan 8.280 nan 0.000 0.518 187 H N 4.905 123.563 119.070 -0.687 0.000 2.481 187 H HA 0.318 4.874 4.556 0.000 0.000 0.273 187 H C 0.726 175.646 175.328 -0.681 0.000 1.145 187 H CA 0.421 56.184 56.048 -0.475 0.000 0.964 187 H CB -0.073 29.596 29.762 -0.154 0.000 1.722 187 H HN 0.964 nan 8.280 nan 0.000 0.573 188 G N 1.758 109.748 108.800 -1.351 0.000 2.758 188 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 188 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 188 G C -0.496 173.847 174.900 -0.928 0.000 1.389 188 G CA -0.506 43.999 45.100 -0.991 0.000 0.845 188 G HN 0.480 nan 8.290 nan 0.000 0.572 189 N N 0.543 118.914 118.700 -0.547 0.000 2.392 189 N HA 0.431 5.171 4.740 0.000 0.000 0.283 189 N C -0.984 174.266 175.510 -0.434 0.000 1.003 189 N CA -0.593 52.247 53.050 -0.350 0.000 0.892 189 N CB 0.732 39.210 38.487 -0.015 0.000 1.193 189 N HN 0.582 nan 8.380 nan 0.000 0.487 190 H N 1.784 120.865 119.070 0.018 0.000 2.685 190 H HA 0.127 4.683 4.556 0.000 0.000 0.307 190 H C -0.814 174.527 175.328 0.021 0.000 1.017 190 H CA -0.623 55.435 56.048 0.017 0.000 1.237 190 H CB 0.734 30.500 29.762 0.007 0.000 1.409 190 H HN 0.662 nan 8.280 nan 0.000 0.488 191 D N 2.838 123.312 120.400 0.125 0.000 2.502 191 D HA -0.057 4.583 4.640 0.000 0.000 0.249 191 D C 1.099 177.442 176.300 0.070 0.000 1.188 191 D CA -0.005 54.041 54.000 0.077 0.000 0.890 191 D CB 0.985 41.827 40.800 0.070 0.000 1.140 191 D HN 0.198 nan 8.370 nan 0.000 0.505 192 V N 4.480 124.414 119.914 0.035 0.000 2.469 192 V HA -0.184 3.936 4.120 0.000 0.000 0.251 192 V C 2.380 178.458 176.094 -0.028 0.000 1.064 192 V CA 2.073 64.375 62.300 0.003 0.000 1.066 192 V CB -1.031 30.769 31.823 -0.037 0.000 0.667 192 V HN 0.835 nan 8.190 nan 0.000 0.461 193 G N 0.332 109.118 108.800 -0.025 0.000 2.628 193 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 193 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 193 G C 1.393 176.319 174.900 0.044 0.000 1.240 193 G CA 1.182 46.267 45.100 -0.026 0.000 0.792 193 G HN 0.586 nan 8.290 nan 0.000 0.593 194 E N 0.035 120.313 120.200 0.130 0.000 2.110 194 E HA -0.093 4.257 4.350 0.000 0.000 0.193 194 E C 2.417 179.111 176.600 0.156 0.000 0.988 194 E CA 0.777 57.300 56.400 0.205 0.000 0.804 194 E CB -0.218 29.575 29.700 0.154 0.000 0.745 194 E HN 0.323 nan 8.360 nan 0.000 0.458 195 L N 0.726 122.002 121.223 0.088 0.000 2.042 195 L HA -0.169 4.171 4.340 0.000 0.000 0.210 195 L C 2.095 178.976 176.870 0.018 0.000 1.076 195 L CA 1.559 56.430 54.840 0.052 0.000 0.749 195 L CB -0.555 41.528 42.059 0.040 0.000 0.893 195 L HN 0.085 nan 8.230 nan 0.000 0.432 196 F N -0.731 119.091 119.950 -0.213 0.000 2.043 196 F HA -0.311 4.216 4.527 0.000 0.000 0.297 196 F C 1.964 177.606 175.800 -0.263 0.000 1.121 196 F CA 2.260 60.018 58.000 -0.404 0.000 1.199 196 F CB -0.640 37.897 39.000 -0.772 0.000 0.968 196 F HN 0.158 nan 8.300 nan 0.000 0.478 197 W N 0.820 122.124 121.300 0.008 0.000 2.333 197 W HA -0.231 4.429 4.660 0.000 0.000 0.316 197 W C 2.706 179.162 176.519 -0.104 0.000 1.215 197 W CA 1.438 58.748 57.345 -0.058 0.000 1.278 197 W CB -0.711 28.780 29.460 0.052 0.000 1.154 197 W HN -0.039 nan 8.180 nan 0.000 0.486 198 K N 0.704 121.220 120.400 0.192 0.000 1.988 198 K HA -0.276 4.044 4.320 0.000 0.000 0.221 198 K C 1.746 178.368 176.600 0.037 0.000 1.053 198 K CA 2.706 59.050 56.287 0.095 0.000 0.959 198 K CB -0.839 31.707 32.500 0.077 0.000 0.728 198 K HN -0.014 nan 8.250 nan 0.000 0.447 199 V N 2.048 121.965 119.914 0.005 0.000 2.317 199 V HA -0.331 3.789 4.120 0.000 0.000 0.251 199 V C 2.606 178.685 176.094 -0.025 0.000 1.065 199 V CA 2.426 64.734 62.300 0.013 0.000 1.049 199 V CB -0.706 31.124 31.823 0.010 0.000 0.651 199 V HN 0.500 nan 8.190 nan 0.000 0.450 200 K N 0.004 120.325 120.400 -0.131 0.000 2.020 200 K HA -0.295 4.025 4.320 0.000 0.000 0.212 200 K C 2.307 178.898 176.600 -0.014 0.000 1.050 200 K CA 2.328 58.551 56.287 -0.106 0.000 0.929 200 K CB -0.223 32.137 32.500 -0.232 0.000 0.714 200 K HN 0.646 nan 8.250 nan 0.000 0.443 201 E N 0.528 120.739 120.200 0.018 0.000 2.017 201 E HA -0.221 4.129 4.350 0.000 0.000 0.193 201 E C 1.768 178.371 176.600 0.006 0.000 0.997 201 E CA 1.619 58.033 56.400 0.024 0.000 0.804 201 E CB 0.012 29.733 29.700 0.035 0.000 0.757 201 E HN 0.381 nan 8.360 nan 0.000 0.448 202 E N -0.086 120.117 120.200 0.004 0.000 2.204 202 E HA -0.194 4.156 4.350 0.000 0.000 0.195 202 E C 1.895 178.484 176.600 -0.018 0.000 0.990 202 E CA 1.036 57.431 56.400 -0.010 0.000 0.821 202 E CB 0.050 29.744 29.700 -0.011 0.000 0.750 202 E HN 0.336 nan 8.360 nan 0.000 0.477 203 E N -1.285 118.909 120.200 -0.010 0.000 2.340 203 E HA 0.022 4.372 4.350 0.000 0.000 0.198 203 E C 1.121 177.700 176.600 -0.035 0.000 0.961 203 E CA 0.548 56.937 56.400 -0.019 0.000 0.905 203 E CB 0.560 30.260 29.700 -0.001 0.000 0.884 203 E HN 0.270 nan 8.360 nan 0.000 0.491 204 G N 1.205 109.987 108.800 -0.030 0.000 2.199 204 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 204 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 204 G C 0.479 175.351 174.900 -0.047 0.000 0.982 204 G CA 0.599 45.683 45.100 -0.027 0.000 0.632 204 G HN 0.458 nan 8.290 nan 0.000 0.529 205 S N -0.709 114.931 115.700 -0.100 0.000 2.641 205 S HA 0.623 5.093 4.470 0.000 0.000 0.261 205 S C 0.694 175.210 174.600 -0.140 0.000 1.257 205 S CA 0.423 58.496 58.200 -0.212 0.000 0.983 205 S CB 0.493 63.446 63.200 -0.412 0.000 0.990 205 S HN 1.291 nan 8.310 nan 0.000 0.572 206 F N -0.472 119.430 119.950 -0.080 0.000 3.091 206 F HA -0.193 4.334 4.527 0.000 0.000 0.288 206 F C 1.213 177.014 175.800 0.001 0.000 0.907 206 F CA 0.424 58.387 58.000 -0.061 0.000 1.028 206 F CB -2.740 36.119 39.000 -0.236 0.000 1.022 206 F HN 0.808 nan 8.300 nan 0.000 0.665 207 N N 0.878 119.645 118.700 0.112 0.000 2.094 207 N HA -0.248 4.492 4.740 0.000 0.000 0.191 207 N C 1.734 177.326 175.510 0.138 0.000 1.023 207 N CA 1.992 55.102 53.050 0.100 0.000 0.857 207 N CB -0.228 38.290 38.487 0.052 0.000 1.013 207 N HN 0.449 nan 8.380 nan 0.000 0.426 208 N N -0.347 118.446 118.700 0.155 0.000 2.137 208 N HA -0.111 4.629 4.740 0.000 0.000 0.190 208 N C -0.535 175.084 175.510 0.183 0.000 1.017 208 N CA 0.586 53.729 53.050 0.155 0.000 0.859 208 N CB -0.132 38.453 38.487 0.163 0.000 1.002 208 N HN 0.034 nan 8.380 nan 0.000 0.428 209 V N 1.696 121.759 119.914 0.248 0.000 2.637 209 V HA 0.096 4.216 4.120 0.000 0.000 0.296 209 V C 0.671 176.927 176.094 0.270 0.000 1.046 209 V CA -0.170 62.290 62.300 0.266 0.000 1.066 209 V CB 0.893 32.924 31.823 0.347 0.000 0.968 209 V HN 0.097 nan 8.190 nan 0.000 0.483 210 I N 3.494 124.215 120.570 0.250 0.000 2.385 210 I HA 0.770 4.940 4.170 0.000 0.000 0.294 210 I C 0.714 177.002 176.117 0.285 0.000 0.988 210 I CA 0.277 61.706 61.300 0.215 0.000 1.265 210 I CB 1.578 39.658 38.000 0.135 0.000 1.388 210 I HN 0.844 nan 8.210 nan 0.000 0.480 211 G N 0.000 108.904 108.800 0.173 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925