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 1wwr_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMGKEYF LKVALREAKR AFEKGEVPVG AIIVKEGEII SKAHNSVEEL DATA SEQUENCE KDPTAHAEML AIKEACRRLN TKYLEGCELY VTLEPCIMCS YALVLSRIEK DATA SEQUENCE VIFSALDKKH GGVVSVFNIL DEPTLNHRVK WEYYPLEEAS ELLSEFFKKL DATA SEQUENCE RNNII 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.806 3.960 -0.257 0.000 0.244 -3 G C 0.000 174.863 174.900 -0.061 0.000 0.946 -3 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 -2 S N -0.946 114.704 115.700 -0.084 0.000 2.608 -2 S HA 0.432 4.747 4.470 -0.257 0.000 0.261 -2 S C 0.564 175.107 174.600 -0.095 0.000 1.314 -2 S CA -0.310 57.842 58.200 -0.080 0.000 0.992 -2 S CB 0.851 63.996 63.200 -0.091 0.000 0.935 -2 S HN 0.858 nan 8.310 nan 0.000 0.564 2 G N 0.635 109.120 108.800 -0.526 0.000 2.736 2 G HA2 0.470 4.276 3.960 -0.257 0.000 0.229 2 G HA3 0.470 4.276 3.960 -0.257 0.000 0.229 2 G C 0.413 175.226 174.900 -0.144 0.000 1.380 2 G CA -0.395 44.596 45.100 -0.180 0.000 1.040 2 G HN 0.480 nan 8.290 nan 0.000 0.568 3 K N -0.445 119.897 120.400 -0.096 0.000 2.063 3 K HA -0.099 4.067 4.320 -0.257 0.000 0.208 3 K C 2.254 178.628 176.600 -0.376 0.000 1.048 3 K CA 1.617 57.803 56.287 -0.167 0.000 0.928 3 K CB -0.059 32.165 32.500 -0.461 0.000 0.713 3 K HN 0.615 nan 8.250 nan 0.000 0.442 4 E N 0.231 120.170 120.200 -0.434 0.000 2.077 4 E HA -0.242 3.954 4.350 -0.257 0.000 0.193 4 E C 1.961 178.432 176.600 -0.216 0.000 0.989 4 E CA 1.103 57.361 56.400 -0.237 0.000 0.800 4 E CB -0.125 29.541 29.700 -0.056 0.000 0.746 4 E HN 0.360 nan 8.360 nan 0.000 0.452 5 Y N 0.042 120.080 120.300 -0.437 0.000 2.097 5 Y HA -0.260 4.135 4.550 -0.257 0.000 0.282 5 Y C 1.806 177.402 175.900 -0.507 0.000 1.152 5 Y CA 2.063 59.860 58.100 -0.506 0.000 1.136 5 Y CB -0.399 37.627 38.460 -0.723 0.000 0.975 5 Y HN 0.038 nan 8.280 nan 0.000 0.498 6 F N -0.123 119.609 119.950 -0.363 0.000 2.234 6 F HA -0.149 4.224 4.527 -0.256 0.000 0.299 6 F C 2.144 177.666 175.800 -0.464 0.000 1.087 6 F CA 1.113 58.755 58.000 -0.597 0.000 1.340 6 F CB -0.793 37.492 39.000 -1.192 0.000 1.031 6 F HN 0.075 nan 8.300 nan 0.000 0.500 7 L N -0.743 120.387 121.223 -0.156 0.000 2.156 7 L HA -0.169 4.017 4.340 -0.257 0.000 0.208 7 L C 2.320 179.152 176.870 -0.063 0.000 1.095 7 L CA 0.963 55.802 54.840 -0.001 0.000 0.770 7 L CB -0.405 41.691 42.059 0.062 0.000 0.914 7 L HN -0.040 nan 8.230 nan 0.000 0.439 8 K N -0.288 120.009 120.400 -0.171 0.000 2.097 8 K HA -0.096 4.070 4.320 -0.257 0.000 0.205 8 K C 1.900 178.374 176.600 -0.211 0.000 1.050 8 K CA 0.927 57.103 56.287 -0.185 0.000 0.938 8 K CB -0.302 32.046 32.500 -0.252 0.000 0.718 8 K HN 0.018 nan 8.250 nan 0.000 0.442 9 V N 0.543 120.273 119.914 -0.305 0.000 2.358 9 V HA -0.227 3.739 4.120 -0.257 0.000 0.246 9 V C 2.170 178.212 176.094 -0.086 0.000 1.047 9 V CA 1.932 64.095 62.300 -0.228 0.000 1.035 9 V CB -0.705 30.966 31.823 -0.252 0.000 0.658 9 V HN 0.365 nan 8.190 nan 0.000 0.452 10 A N -0.320 122.478 122.820 -0.037 0.000 1.933 10 A HA -0.148 4.017 4.320 -0.257 0.000 0.218 10 A C 2.100 179.694 177.584 0.017 0.000 1.175 10 A CA 1.483 53.538 52.037 0.030 0.000 0.628 10 A CB -0.516 18.541 19.000 0.094 0.000 0.814 10 A HN 0.394 nan 8.150 nan 0.000 0.444 11 L N -0.258 120.959 121.223 -0.009 0.000 2.131 11 L HA -0.107 4.078 4.340 -0.257 0.000 0.210 11 L C 2.468 179.320 176.870 -0.030 0.000 1.092 11 L CA 1.462 56.292 54.840 -0.016 0.000 0.759 11 L CB -0.962 41.080 42.059 -0.029 0.000 0.903 11 L HN 0.306 nan 8.230 nan 0.000 0.435 12 R N -0.321 120.154 120.500 -0.041 0.000 2.092 12 R HA -0.085 4.101 4.340 -0.257 0.000 0.231 12 R C 1.984 178.271 176.300 -0.022 0.000 1.119 12 R CA 0.671 56.747 56.100 -0.039 0.000 0.970 12 R CB -0.542 29.729 30.300 -0.047 0.000 0.864 12 R HN 0.401 nan 8.270 nan 0.000 0.440 13 E N 0.631 120.833 120.200 0.003 0.000 2.152 13 E HA -0.025 4.171 4.350 -0.257 0.000 0.192 13 E C 1.874 178.485 176.600 0.018 0.000 0.983 13 E CA 1.108 57.529 56.400 0.035 0.000 0.818 13 E CB -0.078 29.677 29.700 0.091 0.000 0.758 13 E HN 0.255 nan 8.360 nan 0.000 0.467 14 A N 1.585 124.414 122.820 0.015 0.000 1.930 14 A HA -0.186 3.980 4.320 -0.257 0.000 0.217 14 A C 2.144 179.726 177.584 -0.004 0.000 1.175 14 A CA 1.688 53.728 52.037 0.005 0.000 0.627 14 A CB -0.339 18.660 19.000 -0.003 0.000 0.815 14 A HN 0.149 nan 8.150 nan 0.000 0.443 15 K N -0.301 120.088 120.400 -0.020 0.000 2.026 15 K HA -0.169 3.997 4.320 -0.257 0.000 0.208 15 K C 2.313 178.917 176.600 0.008 0.000 1.048 15 K CA 1.492 57.775 56.287 -0.007 0.000 0.929 15 K CB -0.233 32.247 32.500 -0.034 0.000 0.713 15 K HN 0.405 nan 8.250 nan 0.000 0.439 16 R N 0.098 120.554 120.500 -0.073 0.000 2.091 16 R HA -0.142 4.044 4.340 -0.257 0.000 0.238 16 R C 2.177 178.311 176.300 -0.277 0.000 1.136 16 R CA 1.454 57.453 56.100 -0.168 0.000 0.959 16 R CB -0.340 29.820 30.300 -0.233 0.000 0.856 16 R HN 0.328 nan 8.270 nan 0.000 0.437 17 A N 0.357 122.987 122.820 -0.317 0.000 1.902 17 A HA -0.206 3.959 4.320 -0.257 0.000 0.217 17 A C 1.988 179.538 177.584 -0.057 0.000 1.181 17 A CA 1.325 53.217 52.037 -0.242 0.000 0.623 17 A CB -0.816 18.158 19.000 -0.043 0.000 0.818 17 A HN 0.500 nan 8.150 nan 0.000 0.443 18 F N 0.843 120.723 119.950 -0.117 0.000 2.095 18 F HA -0.190 4.182 4.527 -0.258 0.000 0.298 18 F C 2.209 177.999 175.800 -0.017 0.000 1.104 18 F CA 2.294 60.271 58.000 -0.038 0.000 1.232 18 F CB -0.251 38.734 39.000 -0.026 0.000 0.987 18 F HN 0.359 nan 8.300 nan 0.000 0.475 19 E N -0.281 119.985 120.200 0.110 0.000 2.204 19 E HA -0.195 4.001 4.350 -0.257 0.000 0.195 19 E C 1.624 178.191 176.600 -0.055 0.000 0.990 19 E CA 1.076 57.493 56.400 0.027 0.000 0.821 19 E CB -0.095 29.627 29.700 0.036 0.000 0.750 19 E HN 0.411 nan 8.360 nan 0.000 0.477 20 K N -0.709 119.645 120.400 -0.077 0.000 2.417 20 K HA 0.099 4.265 4.320 -0.257 0.000 0.196 20 K C 0.718 177.286 176.600 -0.054 0.000 1.023 20 K CA 0.424 56.675 56.287 -0.060 0.000 1.122 20 K CB 0.837 33.305 32.500 -0.054 0.000 0.850 20 K HN 0.205 nan 8.250 nan 0.000 0.521 21 G N 1.750 110.490 108.800 -0.100 0.000 2.143 21 G HA2 -0.220 3.586 3.960 -0.257 0.000 0.248 21 G HA3 -0.220 3.586 3.960 -0.257 0.000 0.248 21 G C -0.220 174.694 174.900 0.023 0.000 0.991 21 G CA 0.023 45.079 45.100 -0.075 0.000 0.689 21 G HN 0.249 nan 8.290 nan 0.000 0.522 22 E N -0.570 119.624 120.200 -0.010 0.000 2.254 22 E HA 0.522 4.718 4.350 -0.257 0.000 0.261 22 E C 0.660 177.099 176.600 -0.269 0.000 1.051 22 E CA -0.860 55.518 56.400 -0.035 0.000 0.902 22 E CB 1.634 31.335 29.700 0.001 0.000 1.168 22 E HN 0.102 nan 8.360 nan 0.000 0.423 23 V N 3.856 123.476 119.914 -0.490 0.000 2.585 23 V HA 0.040 4.006 4.120 -0.257 0.000 0.296 23 V C -1.813 173.923 176.094 -0.597 0.000 1.035 23 V CA -0.802 60.839 62.300 -1.098 0.000 1.084 23 V CB 0.388 31.810 31.823 -0.667 0.000 0.953 23 V HN 0.468 nan 8.190 nan 0.000 0.483 24 P HA 0.197 nan 4.420 nan 0.000 0.244 24 P C -0.782 176.443 177.300 -0.125 0.000 1.769 24 P CA 0.140 63.139 63.100 -0.168 0.000 1.102 24 P CB 0.349 32.068 31.700 0.030 0.000 1.937 25 V N 2.446 122.300 119.914 -0.099 0.000 2.531 25 V HA 0.716 4.681 4.120 -0.257 0.000 0.301 25 V C 0.652 176.758 176.094 0.020 0.000 1.034 25 V CA -0.541 61.730 62.300 -0.048 0.000 0.865 25 V CB 2.225 33.993 31.823 -0.092 0.000 0.995 25 V HN 0.480 nan 8.190 nan 0.000 0.424 26 G N 2.525 111.353 108.800 0.046 0.000 2.481 26 G HA2 0.878 4.684 3.960 -0.257 0.000 0.315 26 G HA3 0.878 4.684 3.960 -0.257 0.000 0.315 26 G C -0.978 173.973 174.900 0.084 0.000 1.231 26 G CA -0.322 44.825 45.100 0.079 0.000 0.968 26 G HN 1.186 nan 8.290 nan 0.000 0.482 27 A N 0.575 123.448 122.820 0.088 0.000 2.549 27 A HA 0.823 4.989 4.320 -0.257 0.000 0.297 27 A C -0.728 176.914 177.584 0.096 0.000 1.061 27 A CA -0.646 51.452 52.037 0.101 0.000 0.690 27 A CB 1.355 20.405 19.000 0.084 0.000 1.287 27 A HN 1.649 nan 8.150 nan 0.000 0.402 28 I N -0.935 119.709 120.570 0.123 0.000 2.865 28 I HA 0.751 4.766 4.170 -0.257 0.000 0.302 28 I C -1.525 174.659 176.117 0.113 0.000 1.140 28 I CA -1.079 60.281 61.300 0.100 0.000 1.021 28 I CB 1.996 40.049 38.000 0.089 0.000 1.233 28 I HN 0.388 nan 8.210 nan 0.000 0.427 29 I N 4.854 125.462 120.570 0.065 0.000 2.406 29 I HA 0.522 4.537 4.170 -0.257 0.000 0.290 29 I C -0.354 175.764 176.117 0.002 0.000 0.999 29 I CA -0.776 60.552 61.300 0.046 0.000 1.124 29 I CB 1.828 39.844 38.000 0.027 0.000 1.289 29 I HN 0.395 nan 8.210 nan 0.000 0.441 30 V N 6.450 126.349 119.914 -0.025 0.000 2.604 30 V HA 0.497 4.463 4.120 -0.257 0.000 0.305 30 V C -0.152 175.898 176.094 -0.073 0.000 1.043 30 V CA -0.852 61.369 62.300 -0.131 0.000 0.888 30 V CB 2.616 34.190 31.823 -0.415 0.000 0.995 30 V HN 0.669 nan 8.190 nan 0.000 0.429 31 K N 2.883 123.249 120.400 -0.057 0.000 2.578 31 K HA 0.431 4.596 4.320 -0.257 0.000 0.250 31 K C -0.152 176.441 176.600 -0.011 0.000 0.955 31 K CA -0.403 55.871 56.287 -0.022 0.000 0.825 31 K CB 1.046 33.543 32.500 -0.005 0.000 1.151 31 K HN 0.792 nan 8.250 nan 0.000 0.432 32 E N 2.534 122.735 120.200 0.000 0.000 2.297 32 E HA -0.268 3.928 4.350 -0.257 0.000 0.228 32 E C 0.472 177.092 176.600 0.034 0.000 1.213 32 E CA 0.710 57.122 56.400 0.020 0.000 0.712 32 E CB -1.423 28.290 29.700 0.020 0.000 1.202 32 E HN 1.178 nan 8.360 nan 0.000 0.376 33 G N 0.374 109.191 108.800 0.029 0.000 2.184 33 G HA2 -0.401 3.405 3.960 -0.257 0.000 0.264 33 G HA3 -0.401 3.405 3.960 -0.257 0.000 0.264 33 G C 0.054 175.030 174.900 0.127 0.000 0.975 33 G CA 0.767 45.934 45.100 0.112 0.000 0.642 33 G HN 0.485 nan 8.290 nan 0.000 0.536 34 E N 0.132 120.359 120.200 0.045 0.000 2.175 34 E HA 0.570 4.765 4.350 -0.257 0.000 0.278 34 E C 0.390 177.005 176.600 0.024 0.000 0.969 34 E CA -1.049 55.388 56.400 0.061 0.000 0.796 34 E CB 0.535 30.260 29.700 0.041 0.000 1.104 34 E HN 0.298 nan 8.360 nan 0.000 0.395 35 I N 6.508 127.123 120.570 0.074 0.000 2.379 35 I HA 0.037 4.053 4.170 -0.257 0.000 0.290 35 I C 1.054 177.191 176.117 0.034 0.000 1.063 35 I CA 0.043 61.372 61.300 0.048 0.000 1.351 35 I CB 0.599 38.665 38.000 0.111 0.000 1.410 35 I HN 0.696 nan 8.210 nan 0.000 0.505 36 I N 4.011 124.590 120.570 0.015 0.000 2.494 36 I HA -0.035 3.980 4.170 -0.257 0.000 0.250 36 I C 0.907 177.036 176.117 0.020 0.000 1.112 36 I CA 0.668 61.978 61.300 0.016 0.000 1.438 36 I CB 0.027 38.032 38.000 0.008 0.000 1.111 36 I HN 0.692 nan 8.210 nan 0.000 0.431 37 S N 0.120 115.834 115.700 0.024 0.000 2.607 37 S HA 0.602 4.918 4.470 -0.257 0.000 0.273 37 S C -0.937 173.684 174.600 0.036 0.000 1.148 37 S CA -0.955 57.260 58.200 0.026 0.000 0.833 37 S CB 2.762 65.973 63.200 0.018 0.000 1.130 37 S HN 0.028 nan 8.310 nan 0.000 0.470 38 K N 0.126 120.548 120.400 0.036 0.000 2.498 38 K HA 0.863 5.029 4.320 -0.257 0.000 0.254 38 K C -1.086 175.539 176.600 0.042 0.000 0.933 38 K CA -0.807 55.508 56.287 0.048 0.000 0.806 38 K CB 2.371 34.902 32.500 0.052 0.000 1.301 38 K HN 1.033 nan 8.250 nan 0.000 0.432 39 A N 1.398 124.247 122.820 0.049 0.000 2.599 39 A HA 0.722 4.888 4.320 -0.257 0.000 0.290 39 A C -1.940 175.677 177.584 0.054 0.000 1.101 39 A CA -0.784 51.259 52.037 0.010 0.000 0.674 39 A CB 1.113 20.093 19.000 -0.034 0.000 1.277 39 A HN 0.965 nan 8.150 nan 0.000 0.419 40 H N -0.825 118.251 119.070 0.009 0.000 2.980 40 H HA 0.722 5.124 4.556 -0.256 0.000 0.367 40 H C -0.662 174.658 175.328 -0.013 0.000 1.206 40 H CA -0.919 55.126 56.048 -0.004 0.000 1.126 40 H CB 0.522 30.279 29.762 -0.007 0.000 1.838 40 H HN 0.468 nan 8.280 nan 0.000 0.552 41 N N 0.303 119.038 118.700 0.058 0.000 2.411 41 N HA 0.121 4.707 4.740 -0.257 0.000 0.261 41 N C -0.423 175.109 175.510 0.037 0.000 1.248 41 N CA 0.514 53.558 53.050 -0.011 0.000 0.885 41 N CB 0.472 38.907 38.487 -0.088 0.000 1.062 41 N HN 0.590 nan 8.380 nan 0.000 0.471 42 S N 0.886 116.561 115.700 -0.043 0.000 2.902 42 S HA 0.105 4.421 4.470 -0.257 0.000 0.250 42 S C 1.471 176.079 174.600 0.014 0.000 1.046 42 S CA -0.527 57.661 58.200 -0.020 0.000 1.069 42 S CB 0.397 63.510 63.200 -0.145 0.000 0.967 42 S HN 0.299 nan 8.310 nan 0.000 0.530 43 V N 2.062 121.994 119.914 0.031 0.000 2.282 43 V HA -0.194 3.772 4.120 -0.257 0.000 0.249 43 V C 2.499 178.615 176.094 0.036 0.000 1.057 43 V CA 1.869 64.196 62.300 0.045 0.000 1.032 43 V CB -0.296 31.565 31.823 0.063 0.000 0.645 43 V HN 0.437 nan 8.190 nan 0.000 0.447 44 E N 0.302 120.525 120.200 0.038 0.000 2.072 44 E HA -0.234 3.962 4.350 -0.257 0.000 0.191 44 E C 2.228 178.846 176.600 0.031 0.000 0.985 44 E CA 1.691 58.113 56.400 0.036 0.000 0.801 44 E CB -0.347 29.377 29.700 0.040 0.000 0.750 44 E HN 0.933 nan 8.360 nan 0.000 0.452 45 E N 0.602 120.824 120.200 0.037 0.000 2.152 45 E HA -0.092 4.104 4.350 -0.257 0.000 0.192 45 E C 1.917 178.529 176.600 0.020 0.000 0.983 45 E CA 0.699 57.118 56.400 0.032 0.000 0.818 45 E CB -0.256 29.473 29.700 0.049 0.000 0.758 45 E HN 0.179 nan 8.360 nan 0.000 0.467 46 L N 0.223 121.455 121.223 0.015 0.000 2.592 46 L HA 0.148 4.334 4.340 -0.257 0.000 0.227 46 L C 0.105 176.980 176.870 0.008 0.000 1.127 46 L CA -0.315 54.528 54.840 0.006 0.000 0.884 46 L CB 0.092 42.148 42.059 -0.004 0.000 1.065 46 L HN -0.030 nan 8.230 nan 0.000 0.457 47 K N 1.902 122.311 120.400 0.014 0.000 3.278 47 K HA -0.220 3.946 4.320 -0.257 0.000 0.270 47 K C -0.503 176.103 176.600 0.011 0.000 0.955 47 K CA 0.733 57.029 56.287 0.014 0.000 0.723 47 K CB -1.435 31.071 32.500 0.011 0.000 1.382 47 K HN 0.361 nan 8.250 nan 0.000 0.461 48 D N -0.191 120.218 120.400 0.014 0.000 2.478 48 D HA 0.213 4.699 4.640 -0.257 0.000 0.240 48 D C -1.668 174.643 176.300 0.018 0.000 1.364 48 D CA -1.773 52.231 54.000 0.007 0.000 0.987 48 D CB 1.459 42.258 40.800 -0.002 0.000 1.328 48 D HN -0.089 nan 8.370 nan 0.000 0.584 49 P HA -0.085 nan 4.420 nan 0.000 0.228 49 P C 0.893 178.175 177.300 -0.031 0.000 1.151 49 P CA 0.884 63.999 63.100 0.025 0.000 0.770 49 P CB 0.102 31.810 31.700 0.014 0.000 0.786 50 T N -4.317 110.194 114.554 -0.071 0.000 3.086 50 T HA 0.350 4.546 4.350 -0.257 0.000 0.250 50 T C 1.363 175.997 174.700 -0.109 0.000 1.074 50 T CA 0.102 62.099 62.100 -0.172 0.000 0.988 50 T CB -0.507 68.290 68.868 -0.119 0.000 0.988 50 T HN 0.009 nan 8.240 nan 0.000 0.530 51 A N 1.755 124.577 122.820 0.004 0.000 2.958 51 A HA 0.243 4.409 4.320 -0.257 0.000 0.247 51 A C 0.173 177.832 177.584 0.124 0.000 1.679 51 A CA -0.475 51.581 52.037 0.032 0.000 1.345 51 A CB -1.299 17.707 19.000 0.009 0.000 1.013 51 A HN 0.764 nan 8.150 nan 0.000 0.641 52 H N -0.569 118.474 119.070 -0.045 0.000 2.615 52 H HA 0.280 4.683 4.556 -0.255 0.000 0.363 52 H C 1.699 176.998 175.328 -0.048 0.000 1.148 52 H CA -0.281 55.740 56.048 -0.046 0.000 1.401 52 H CB 1.215 30.955 29.762 -0.037 0.000 1.461 52 H HN 0.472 nan 8.280 nan 0.000 0.588 53 A N 3.079 125.932 122.820 0.055 0.000 1.884 53 A HA -0.295 3.871 4.320 -0.257 0.000 0.219 53 A C 2.079 179.684 177.584 0.036 0.000 1.197 53 A CA 2.178 54.226 52.037 0.019 0.000 0.637 53 A CB -0.526 18.490 19.000 0.027 0.000 0.827 53 A HN 0.833 nan 8.150 nan 0.000 0.450 54 E N -0.521 119.715 120.200 0.060 0.000 2.070 54 E HA -0.209 3.987 4.350 -0.257 0.000 0.197 54 E C 2.132 178.752 176.600 0.034 0.000 1.004 54 E CA 1.724 58.155 56.400 0.052 0.000 0.805 54 E CB -0.341 29.394 29.700 0.059 0.000 0.744 54 E HN 0.537 nan 8.360 nan 0.000 0.451 55 M N -0.005 119.616 119.600 0.035 0.000 2.086 55 M HA -0.105 4.221 4.480 -0.257 0.000 0.261 55 M C 2.350 178.646 176.300 -0.005 0.000 1.067 55 M CA 1.426 56.729 55.300 0.005 0.000 1.116 55 M CB -0.927 31.666 32.600 -0.012 0.000 1.348 55 M HN 0.152 nan 8.290 nan 0.000 0.407 56 L N -0.369 120.849 121.223 -0.009 0.000 2.056 56 L HA -0.129 4.057 4.340 -0.257 0.000 0.207 56 L C 2.805 179.665 176.870 -0.018 0.000 1.078 56 L CA 1.089 55.912 54.840 -0.028 0.000 0.749 56 L CB -1.135 40.886 42.059 -0.063 0.000 0.901 56 L HN 0.255 nan 8.230 nan 0.000 0.433 57 A N 0.583 123.401 122.820 -0.003 0.000 1.902 57 A HA -0.177 3.989 4.320 -0.257 0.000 0.217 57 A C 2.241 179.830 177.584 0.007 0.000 1.181 57 A CA 1.510 53.552 52.037 0.009 0.000 0.623 57 A CB -0.630 18.387 19.000 0.028 0.000 0.818 57 A HN 0.329 nan 8.150 nan 0.000 0.443 58 I N -0.533 120.041 120.570 0.006 0.000 2.179 58 I HA -0.298 3.718 4.170 -0.257 0.000 0.242 58 I C 2.489 178.601 176.117 -0.008 0.000 1.088 58 I CA 1.784 63.085 61.300 0.001 0.000 1.357 58 I CB -0.306 37.693 38.000 -0.001 0.000 1.051 58 I HN 0.299 nan 8.210 nan 0.000 0.409 59 K N 0.275 120.666 120.400 -0.014 0.000 2.063 59 K HA -0.261 3.905 4.320 -0.257 0.000 0.208 59 K C 2.077 178.666 176.600 -0.017 0.000 1.048 59 K CA 1.704 57.979 56.287 -0.020 0.000 0.928 59 K CB -0.172 32.314 32.500 -0.023 0.000 0.713 59 K HN 0.131 nan 8.250 nan 0.000 0.442 60 E N 0.979 121.171 120.200 -0.012 0.000 2.106 60 E HA -0.100 4.095 4.350 -0.257 0.000 0.192 60 E C 1.746 178.343 176.600 -0.005 0.000 0.984 60 E CA 1.380 57.775 56.400 -0.008 0.000 0.806 60 E CB -0.135 29.562 29.700 -0.005 0.000 0.750 60 E HN 0.278 nan 8.360 nan 0.000 0.458 61 A N -0.156 122.663 122.820 -0.002 0.000 1.898 61 A HA -0.172 3.993 4.320 -0.257 0.000 0.216 61 A C 2.559 180.139 177.584 -0.005 0.000 1.181 61 A CA 1.423 53.461 52.037 0.001 0.000 0.620 61 A CB -1.003 18.000 19.000 0.006 0.000 0.819 61 A HN 0.487 nan 8.150 nan 0.000 0.442 62 C N -1.091 118.202 119.300 -0.012 0.000 2.425 62 C HA -0.053 4.253 4.460 -0.257 0.000 0.277 62 C C 2.811 177.786 174.990 -0.025 0.000 1.280 62 C CA 1.183 60.187 59.018 -0.023 0.000 1.744 62 C CB -1.264 26.454 27.740 -0.036 0.000 1.989 62 C HN 0.719 nan 8.230 nan 0.000 0.491 63 R N 0.737 121.224 120.500 -0.021 0.000 2.075 63 R HA -0.069 4.117 4.340 -0.257 0.000 0.232 63 R C 2.436 178.728 176.300 -0.013 0.000 1.126 63 R CA 1.240 57.329 56.100 -0.019 0.000 0.963 63 R CB -0.258 30.033 30.300 -0.016 0.000 0.858 63 R HN 0.488 nan 8.270 nan 0.000 0.435 64 R N 0.236 120.731 120.500 -0.008 0.000 2.075 64 R HA -0.031 4.155 4.340 -0.257 0.000 0.232 64 R C 2.194 178.491 176.300 -0.004 0.000 1.126 64 R CA 1.109 57.207 56.100 -0.003 0.000 0.963 64 R CB -0.183 30.119 30.300 0.002 0.000 0.858 64 R HN 0.305 nan 8.270 nan 0.000 0.435 65 L N 0.535 121.755 121.223 -0.005 0.000 2.599 65 L HA 0.035 4.220 4.340 -0.257 0.000 0.230 65 L C 0.517 177.381 176.870 -0.011 0.000 1.141 65 L CA 0.069 54.906 54.840 -0.004 0.000 0.877 65 L CB -0.551 41.508 42.059 -0.001 0.000 1.009 65 L HN 0.397 nan 8.230 nan 0.000 0.447 66 N N 0.928 119.618 118.700 -0.017 0.000 2.705 66 N HA -0.196 4.390 4.740 -0.257 0.000 0.255 66 N C -0.227 175.263 175.510 -0.034 0.000 1.008 66 N CA 0.638 53.673 53.050 -0.025 0.000 0.742 66 N CB -0.232 38.243 38.487 -0.019 0.000 0.906 66 N HN 0.314 nan 8.380 nan 0.000 0.541 67 T N -0.839 113.689 114.554 -0.043 0.000 2.923 67 T HA 0.238 4.434 4.350 -0.257 0.000 0.311 67 T C 0.606 175.245 174.700 -0.102 0.000 1.183 67 T CA -0.576 61.487 62.100 -0.062 0.000 1.020 67 T CB 1.842 70.695 68.868 -0.025 0.000 1.165 67 T HN 0.315 nan 8.240 nan 0.000 0.482 68 K N 2.020 122.298 120.400 -0.204 0.000 2.167 68 K HA 0.059 4.225 4.320 -0.257 0.000 0.203 68 K C -0.459 175.971 176.600 -0.284 0.000 1.052 68 K CA 0.850 56.947 56.287 -0.316 0.000 0.956 68 K CB 0.073 32.252 32.500 -0.536 0.000 0.735 68 K HN 0.541 nan 8.250 nan 0.000 0.451 69 Y N 0.162 120.425 120.300 -0.061 0.000 2.387 69 Y HA 0.296 4.690 4.550 -0.260 0.000 0.330 69 Y C 0.062 175.919 175.900 -0.071 0.000 1.133 69 Y CA -1.313 56.738 58.100 -0.083 0.000 1.152 69 Y CB 1.371 39.771 38.460 -0.100 0.000 1.215 69 Y HN -0.130 nan 8.280 nan 0.000 0.466 70 L N 2.298 123.584 121.223 0.105 0.000 3.096 70 L HA 0.306 4.492 4.340 -0.257 0.000 0.247 70 L C -0.112 176.759 176.870 0.002 0.000 1.321 70 L CA -0.713 54.148 54.840 0.036 0.000 1.044 70 L CB -0.908 41.164 42.059 0.021 0.000 1.434 70 L HN 0.616 nan 8.230 nan 0.000 0.533 71 E N -0.024 120.171 120.200 -0.008 0.000 2.442 71 E HA 0.326 4.521 4.350 -0.257 0.000 0.262 71 E C 1.263 177.858 176.600 -0.007 0.000 1.004 71 E CA 0.870 57.244 56.400 -0.045 0.000 0.928 71 E CB 0.322 29.987 29.700 -0.059 0.000 0.937 71 E HN 0.475 nan 8.360 nan 0.000 0.446 72 G N 1.912 110.714 108.800 0.003 0.000 2.184 72 G HA2 -0.333 3.473 3.960 -0.257 0.000 0.264 72 G HA3 -0.333 3.473 3.960 -0.257 0.000 0.264 72 G C 0.206 175.112 174.900 0.009 0.000 0.975 72 G CA 0.125 45.232 45.100 0.012 0.000 0.642 72 G HN 0.579 nan 8.290 nan 0.000 0.536 73 C N 0.792 120.096 119.300 0.007 0.000 2.364 73 C HA 0.722 5.028 4.460 -0.257 0.000 0.356 73 C C 0.473 175.461 174.990 -0.003 0.000 1.201 73 C CA -0.723 58.296 59.018 0.002 0.000 2.227 73 C CB 1.289 29.031 27.740 0.004 0.000 2.387 73 C HN 0.514 nan 8.230 nan 0.000 0.546 74 E N 1.002 121.191 120.200 -0.019 0.000 2.212 74 E HA 0.531 4.727 4.350 -0.257 0.000 0.268 74 E C -1.272 175.290 176.600 -0.063 0.000 0.902 74 E CA -0.506 55.851 56.400 -0.071 0.000 0.779 74 E CB 2.165 31.794 29.700 -0.117 0.000 1.172 74 E HN 0.510 nan 8.360 nan 0.000 0.409 75 L N 3.385 124.542 121.223 -0.109 0.000 2.313 75 L HA 0.414 4.599 4.340 -0.257 0.000 0.283 75 L C -1.619 175.184 176.870 -0.112 0.000 1.013 75 L CA -0.648 54.176 54.840 -0.026 0.000 0.816 75 L CB 0.512 42.583 42.059 0.021 0.000 1.236 75 L HN 0.518 nan 8.230 nan 0.000 0.419 76 Y N 4.325 124.656 120.300 0.051 0.000 2.328 76 Y HA 0.600 4.998 4.550 -0.254 0.000 0.337 76 Y C -0.223 175.739 175.900 0.104 0.000 0.966 76 Y CA -0.478 57.674 58.100 0.087 0.000 1.136 76 Y CB 2.015 40.519 38.460 0.072 0.000 1.170 76 Y HN 0.306 nan 8.280 nan 0.000 0.470 77 V N 3.197 123.267 119.914 0.261 0.000 2.789 77 V HA 0.284 4.250 4.120 -0.257 0.000 0.311 77 V C 0.660 176.893 176.094 0.231 0.000 1.073 77 V CA -0.263 62.160 62.300 0.206 0.000 0.921 77 V CB 2.288 34.204 31.823 0.156 0.000 1.009 77 V HN 0.923 nan 8.190 nan 0.000 0.426 78 T N 3.538 118.192 114.554 0.166 0.000 3.035 78 T HA 0.100 4.296 4.350 -0.257 0.000 0.268 78 T C 0.198 175.008 174.700 0.184 0.000 1.109 78 T CA 1.004 63.201 62.100 0.162 0.000 1.119 78 T CB -0.096 68.828 68.868 0.093 0.000 0.900 78 T HN 0.550 nan 8.240 nan 0.000 0.503 79 L N 0.891 122.208 121.223 0.157 0.000 2.422 79 L HA 0.487 4.673 4.340 -0.257 0.000 0.264 79 L C -0.471 176.429 176.870 0.049 0.000 0.984 79 L CA -1.038 53.879 54.840 0.127 0.000 0.819 79 L CB 2.217 44.305 42.059 0.048 0.000 1.330 79 L HN 0.190 nan 8.230 nan 0.000 0.410 80 E N 5.835 125.991 120.200 -0.074 0.000 2.652 80 E HA 0.029 4.225 4.350 -0.257 0.000 0.255 80 E C -2.148 174.244 176.600 -0.347 0.000 0.952 80 E CA -1.038 55.005 56.400 -0.595 0.000 0.947 80 E CB 0.464 29.758 29.700 -0.676 0.000 0.912 80 E HN 0.362 nan 8.360 nan 0.000 0.489 81 P HA -0.064 nan 4.420 nan 0.000 0.268 81 P C 0.354 177.593 177.300 -0.103 0.000 1.205 81 P CA -0.347 62.668 63.100 -0.142 0.000 0.771 81 P CB 0.262 31.903 31.700 -0.097 0.000 0.858 82 C N 2.627 121.933 119.300 0.011 0.000 2.713 82 C HA 0.215 4.521 4.460 -0.257 0.000 0.330 82 C C 2.236 177.256 174.990 0.051 0.000 1.416 82 C CA -0.374 58.685 59.018 0.069 0.000 2.351 82 C CB -1.261 26.574 27.740 0.159 0.000 2.388 82 C HN 0.599 nan 8.230 nan 0.000 0.729 83 I N 0.849 121.467 120.570 0.081 0.000 2.163 83 I HA -0.241 3.775 4.170 -0.257 0.000 0.243 83 I C 2.783 178.923 176.117 0.039 0.000 1.085 83 I CA 2.393 63.728 61.300 0.058 0.000 1.347 83 I CB -0.492 37.556 38.000 0.079 0.000 1.044 83 I HN 0.820 nan 8.210 nan 0.000 0.408 84 M N 0.213 119.830 119.600 0.029 0.000 2.065 84 M HA -0.276 4.050 4.480 -0.257 0.000 0.259 84 M C 2.522 178.843 176.300 0.034 0.000 1.069 84 M CA 2.111 57.418 55.300 0.011 0.000 1.110 84 M CB -0.274 32.286 32.600 -0.066 0.000 1.328 84 M HN 0.356 nan 8.290 nan 0.000 0.405 85 C N 0.212 119.529 119.300 0.029 0.000 2.440 85 C HA -0.067 4.239 4.460 -0.257 0.000 0.278 85 C C 2.872 177.884 174.990 0.036 0.000 1.295 85 C CA 1.243 60.282 59.018 0.035 0.000 1.738 85 C CB -1.129 26.649 27.740 0.063 0.000 1.987 85 C HN 0.662 nan 8.230 nan 0.000 0.492 86 S N -0.388 115.334 115.700 0.036 0.000 2.368 86 S HA -0.193 4.123 4.470 -0.257 0.000 0.225 86 S C 1.640 176.294 174.600 0.090 0.000 1.030 86 S CA 1.409 59.629 58.200 0.033 0.000 0.999 86 S CB -0.487 62.716 63.200 0.005 0.000 0.844 86 S HN 0.719 nan 8.310 nan 0.000 0.459 87 Y N 2.047 122.332 120.300 -0.024 0.000 2.373 87 Y HA 0.134 4.619 4.550 -0.108 0.000 0.293 87 Y C 2.323 178.225 175.900 0.004 0.000 1.129 87 Y CA 0.246 58.337 58.100 -0.016 0.000 1.226 87 Y CB -0.709 37.728 38.460 -0.038 0.000 1.000 87 Y HN 0.217 nan 8.280 nan 0.000 0.549 88 A N -0.018 122.798 122.820 -0.007 0.000 1.972 88 A HA -0.151 4.015 4.320 -0.257 0.000 0.219 88 A C 2.247 179.785 177.584 -0.077 0.000 1.169 88 A CA 1.648 53.649 52.037 -0.060 0.000 0.635 88 A CB -0.992 18.002 19.000 -0.011 0.000 0.810 88 A HN 0.515 nan 8.150 nan 0.000 0.446 89 L N -0.706 120.493 121.223 -0.040 0.000 2.093 89 L HA -0.148 4.037 4.340 -0.257 0.000 0.208 89 L C 2.498 179.357 176.870 -0.019 0.000 1.085 89 L CA 1.015 55.852 54.840 -0.006 0.000 0.755 89 L CB -0.590 41.490 42.059 0.034 0.000 0.904 89 L HN 0.251 nan 8.230 nan 0.000 0.435 90 V N -0.388 119.470 119.914 -0.093 0.000 2.307 90 V HA -0.261 3.704 4.120 -0.257 0.000 0.245 90 V C 2.404 178.389 176.094 -0.181 0.000 1.045 90 V CA 1.254 63.493 62.300 -0.100 0.000 1.024 90 V CB -0.385 31.295 31.823 -0.238 0.000 0.651 90 V HN 0.240 nan 8.190 nan 0.000 0.449 91 L N 1.157 122.183 121.223 -0.328 0.000 2.079 91 L HA -0.123 4.063 4.340 -0.257 0.000 0.210 91 L C 2.534 179.395 176.870 -0.015 0.000 1.081 91 L CA 2.403 57.123 54.840 -0.201 0.000 0.752 91 L CB -1.118 40.808 42.059 -0.222 0.000 0.896 91 L HN 0.592 nan 8.230 nan 0.000 0.433 92 S N -1.565 114.123 115.700 -0.020 0.000 2.593 92 S HA 0.025 4.341 4.470 -0.257 0.000 0.217 92 S C 0.994 175.600 174.600 0.010 0.000 0.966 92 S CA -0.278 57.959 58.200 0.061 0.000 0.914 92 S CB -0.234 62.977 63.200 0.019 0.000 0.776 92 S HN 0.421 nan 8.310 nan 0.000 0.523 93 R N 0.279 120.682 120.500 -0.161 0.000 3.651 93 R HA -0.091 4.095 4.340 -0.257 0.000 0.292 93 R C -0.631 175.508 176.300 -0.267 0.000 1.161 93 R CA 0.505 56.287 56.100 -0.530 0.000 0.787 93 R CB -2.100 27.719 30.300 -0.802 0.000 1.249 93 R HN 0.411 nan 8.270 nan 0.000 0.476 94 I N 1.255 121.816 120.570 -0.015 0.000 2.752 94 I HA -0.111 3.905 4.170 -0.257 0.000 0.287 94 I C 2.092 178.313 176.117 0.172 0.000 1.188 94 I CA 0.820 62.152 61.300 0.054 0.000 1.427 94 I CB 0.760 38.793 38.000 0.055 0.000 1.365 94 I HN 0.305 nan 8.210 nan 0.000 0.585 95 E N 4.826 125.092 120.200 0.111 0.000 2.072 95 E HA -0.073 4.123 4.350 -0.257 0.000 0.190 95 E C 0.484 177.133 176.600 0.083 0.000 0.982 95 E CA 1.013 57.486 56.400 0.121 0.000 0.803 95 E CB 0.502 30.238 29.700 0.060 0.000 0.755 95 E HN 0.538 nan 8.360 nan 0.000 0.453 96 K N -0.326 120.102 120.400 0.048 0.000 2.562 96 K HA 0.320 4.486 4.320 -0.257 0.000 0.267 96 K C -2.117 174.487 176.600 0.006 0.000 0.938 96 K CA -0.647 55.663 56.287 0.037 0.000 0.840 96 K CB 2.418 34.912 32.500 -0.010 0.000 1.390 96 K HN -0.020 nan 8.250 nan 0.000 0.428 97 V N 4.869 124.837 119.914 0.090 0.000 2.604 97 V HA 0.639 4.605 4.120 -0.257 0.000 0.305 97 V C -1.495 174.680 176.094 0.136 0.000 1.043 97 V CA -0.678 61.677 62.300 0.092 0.000 0.888 97 V CB 1.454 33.393 31.823 0.193 0.000 0.995 97 V HN 0.655 nan 8.190 nan 0.000 0.429 98 I N 7.952 128.502 120.570 -0.034 0.000 2.436 98 I HA 0.625 4.641 4.170 -0.257 0.000 0.289 98 I C -0.511 175.717 176.117 0.184 0.000 1.010 98 I CA -0.183 61.093 61.300 -0.040 0.000 1.098 98 I CB 1.643 39.472 38.000 -0.284 0.000 1.266 98 I HN 0.625 nan 8.210 nan 0.000 0.434 99 F N 1.851 121.937 119.950 0.227 0.000 2.588 99 F HA 0.690 5.065 4.527 -0.253 0.000 0.314 99 F C 0.589 176.597 175.800 0.347 0.000 1.069 99 F CA -0.867 57.283 58.000 0.250 0.000 0.931 99 F CB 1.584 40.705 39.000 0.200 0.000 1.260 99 F HN 0.359 nan 8.300 nan 0.000 0.465 100 S N 0.094 116.060 115.700 0.444 0.000 2.554 100 S HA 0.760 5.076 4.470 -0.257 0.000 0.226 100 S C 0.057 174.913 174.600 0.427 0.000 0.980 100 S CA 0.172 58.578 58.200 0.342 0.000 0.939 100 S CB -0.135 63.212 63.200 0.246 0.000 0.832 100 S HN 1.199 nan 8.310 nan 0.000 0.486 101 A N 0.824 123.994 122.820 0.583 0.000 2.612 101 A HA 0.707 4.873 4.320 -0.257 0.000 0.293 101 A C -1.345 176.458 177.584 0.364 0.000 1.075 101 A CA -0.898 51.423 52.037 0.472 0.000 0.680 101 A CB 0.756 19.916 19.000 0.267 0.000 1.279 101 A HN 0.305 nan 8.150 nan 0.000 0.411 102 L N 0.968 122.283 121.223 0.154 0.000 2.343 102 L HA 0.538 4.724 4.340 -0.257 0.000 0.275 102 L C -0.542 176.327 176.870 -0.002 0.000 1.056 102 L CA -0.698 54.120 54.840 -0.036 0.000 0.804 102 L CB 1.470 43.429 42.059 -0.168 0.000 1.203 102 L HN 0.714 nan 8.230 nan 0.000 0.440 103 D N 1.718 122.085 120.400 -0.055 0.000 2.464 103 D HA 0.140 4.626 4.640 -0.257 0.000 0.243 103 D C 0.526 176.802 176.300 -0.040 0.000 1.104 103 D CA -0.409 53.593 54.000 0.005 0.000 0.883 103 D CB 1.105 41.926 40.800 0.034 0.000 1.050 103 D HN 0.310 nan 8.370 nan 0.000 0.524 104 K N 2.029 122.402 120.400 -0.045 0.000 2.147 104 K HA -0.082 4.084 4.320 -0.257 0.000 0.205 104 K C 1.255 177.767 176.600 -0.147 0.000 1.049 104 K CA 0.861 57.094 56.287 -0.091 0.000 0.936 104 K CB 0.300 32.755 32.500 -0.075 0.000 0.722 104 K HN 0.321 nan 8.250 nan 0.000 0.446 105 K N -0.096 120.185 120.400 -0.198 0.000 2.356 105 K HA 0.037 4.203 4.320 -0.257 0.000 0.195 105 K C 1.010 177.220 176.600 -0.650 0.000 1.037 105 K CA 0.782 56.799 56.287 -0.450 0.000 1.014 105 K CB 0.235 32.369 32.500 -0.610 0.000 0.815 105 K HN 0.387 nan 8.250 nan 0.000 0.507 106 H N -1.621 117.437 119.070 -0.020 0.000 3.535 106 H HA 0.224 4.624 4.556 -0.260 0.000 0.260 106 H C 0.728 176.047 175.328 -0.016 0.000 1.173 106 H CA -0.132 55.919 56.048 0.005 0.000 1.168 106 H CB 0.395 30.178 29.762 0.035 0.000 1.568 106 H HN 0.048 nan 8.280 nan 0.000 0.602 107 G N 0.685 109.495 108.800 0.017 0.000 2.321 107 G HA2 0.274 4.080 3.960 -0.257 0.000 0.237 107 G HA3 0.274 4.080 3.960 -0.257 0.000 0.237 107 G C 0.831 175.690 174.900 -0.067 0.000 1.282 107 G CA 0.335 45.385 45.100 -0.084 0.000 0.886 107 G HN 0.457 nan 8.290 nan 0.000 0.528 108 G N 0.618 109.359 108.800 -0.099 0.000 3.774 108 G HA2 0.339 4.144 3.960 -0.257 0.000 0.287 108 G HA3 0.339 4.144 3.960 -0.257 0.000 0.287 108 G C 0.709 175.527 174.900 -0.137 0.000 1.030 108 G CA 0.361 45.442 45.100 -0.032 0.000 0.824 108 G HN 0.518 nan 8.290 nan 0.000 0.518 109 V N -0.702 119.024 119.914 -0.314 0.000 2.950 109 V HA 0.173 4.138 4.120 -0.257 0.000 0.231 109 V C 1.820 177.583 176.094 -0.552 0.000 1.205 109 V CA 0.807 62.792 62.300 -0.525 0.000 1.239 109 V CB 0.809 32.145 31.823 -0.813 0.000 1.050 109 V HN 0.125 nan 8.190 nan 0.000 0.498 110 V N -1.401 118.222 119.914 -0.485 0.000 3.548 110 V HA 0.231 4.197 4.120 -0.257 0.000 0.279 110 V C 1.617 177.602 176.094 -0.181 0.000 1.446 110 V CA 1.277 63.389 62.300 -0.312 0.000 1.023 110 V CB 1.273 32.919 31.823 -0.295 0.000 0.820 110 V HN 0.489 nan 8.190 nan 0.000 0.438 111 S N 0.074 115.657 115.700 -0.196 0.000 2.477 111 S HA 0.063 4.378 4.470 -0.257 0.000 0.162 111 S C 1.642 176.142 174.600 -0.168 0.000 0.909 111 S CA 1.160 59.265 58.200 -0.158 0.000 1.147 111 S CB 0.084 63.190 63.200 -0.156 0.000 0.740 111 S HN 0.283 nan 8.310 nan 0.000 0.478 112 V N 0.876 120.681 119.914 -0.181 0.000 2.295 112 V HA 0.034 4.000 4.120 -0.257 0.000 0.246 112 V C 0.249 176.051 176.094 -0.488 0.000 1.049 112 V CA 1.536 63.648 62.300 -0.313 0.000 1.024 112 V CB -0.614 31.065 31.823 -0.240 0.000 0.648 112 V HN 0.292 nan 8.190 nan 0.000 0.447 113 F N -0.834 119.064 119.950 -0.086 0.000 2.599 113 F HA 0.513 4.950 4.527 -0.150 0.000 0.311 113 F C 0.258 176.003 175.800 -0.090 0.000 1.076 113 F CA -1.135 56.822 58.000 -0.072 0.000 0.937 113 F CB 1.385 40.348 39.000 -0.062 0.000 1.282 113 F HN -0.185 nan 8.300 nan 0.000 0.460 114 N N 3.339 122.142 118.700 0.172 0.000 3.170 114 N HA 0.179 4.765 4.740 -0.257 0.000 0.305 114 N C 1.134 176.693 175.510 0.082 0.000 1.499 114 N CA 0.085 53.175 53.050 0.066 0.000 1.110 114 N CB 0.568 39.109 38.487 0.090 0.000 1.390 114 N HN 0.439 nan 8.380 nan 0.000 0.508 115 I N 0.134 120.741 120.570 0.061 0.000 2.194 115 I HA -0.242 3.774 4.170 -0.257 0.000 0.246 115 I C 1.833 178.002 176.117 0.087 0.000 1.093 115 I CA 1.068 62.398 61.300 0.051 0.000 1.355 115 I CB -0.308 37.716 38.000 0.041 0.000 1.046 115 I HN 0.249 nan 8.210 nan 0.000 0.413 116 L N 0.197 121.463 121.223 0.072 0.000 2.376 116 L HA -0.112 4.074 4.340 -0.257 0.000 0.219 116 L C 1.506 178.475 176.870 0.165 0.000 1.133 116 L CA 1.483 56.399 54.840 0.126 0.000 0.816 116 L CB -0.829 41.323 42.059 0.156 0.000 0.933 116 L HN 0.236 nan 8.230 nan 0.000 0.449 117 D N -1.130 119.370 120.400 0.167 0.000 2.395 117 D HA 0.006 4.492 4.640 -0.257 0.000 0.213 117 D C 0.488 176.853 176.300 0.107 0.000 1.110 117 D CA -0.007 54.091 54.000 0.163 0.000 0.835 117 D CB 0.477 41.412 40.800 0.224 0.000 0.965 117 D HN 0.181 nan 8.370 nan 0.000 0.505 118 E N 2.295 122.549 120.200 0.091 0.000 2.406 118 E HA 0.028 4.224 4.350 -0.257 0.000 0.258 118 E C -1.745 174.889 176.600 0.057 0.000 1.043 118 E CA -1.397 55.043 56.400 0.067 0.000 0.929 118 E CB 1.276 31.006 29.700 0.051 0.000 0.969 118 E HN -0.101 nan 8.360 nan 0.000 0.462 119 P HA -0.231 nan 4.420 nan 0.000 0.215 119 P C 1.210 178.529 177.300 0.033 0.000 1.163 119 P CA 2.020 65.141 63.100 0.036 0.000 0.894 119 P CB -0.047 31.671 31.700 0.031 0.000 0.791 120 T N -1.507 113.067 114.554 0.032 0.000 2.918 120 T HA -0.135 4.061 4.350 -0.257 0.000 0.271 120 T C 0.636 175.364 174.700 0.047 0.000 1.104 120 T CA 0.334 62.454 62.100 0.033 0.000 1.114 120 T CB -0.932 67.951 68.868 0.026 0.000 0.855 120 T HN -0.211 nan 8.240 nan 0.000 0.518 121 L N 3.110 124.368 121.223 0.058 0.000 2.513 121 L HA 0.181 4.366 4.340 -0.257 0.000 0.272 121 L C 1.404 178.301 176.870 0.046 0.000 1.187 121 L CA 0.110 54.993 54.840 0.071 0.000 0.895 121 L CB 0.779 42.885 42.059 0.079 0.000 1.147 121 L HN 0.381 nan 8.230 nan 0.000 0.483 122 N N 1.357 120.090 118.700 0.054 0.000 2.171 122 N HA -0.119 4.467 4.740 -0.257 0.000 0.184 122 N C 0.371 175.912 175.510 0.052 0.000 1.021 122 N CA 0.953 54.029 53.050 0.042 0.000 0.854 122 N CB -0.292 38.218 38.487 0.039 0.000 0.994 122 N HN 0.680 nan 8.380 nan 0.000 0.426 123 H N -0.195 118.854 119.070 -0.036 0.000 2.469 123 H HA 0.502 4.901 4.556 -0.261 0.000 0.342 123 H C -0.921 174.397 175.328 -0.017 0.000 1.115 123 H CA -1.225 54.792 56.048 -0.051 0.000 1.204 123 H CB 1.025 30.725 29.762 -0.103 0.000 1.492 123 H HN 0.056 nan 8.280 nan 0.000 0.499 124 R N 4.917 125.009 120.500 -0.680 0.000 2.246 124 R HA 0.386 4.572 4.340 -0.257 0.000 0.332 124 R C -1.322 174.679 176.300 -0.498 0.000 0.974 124 R CA -0.789 55.059 56.100 -0.421 0.000 0.837 124 R CB 0.651 30.837 30.300 -0.189 0.000 1.145 124 R HN 0.474 nan 8.270 nan 0.000 0.467 125 V N 5.665 125.447 119.914 -0.220 0.000 2.470 125 V HA 0.126 4.092 4.120 -0.257 0.000 0.276 125 V C 0.406 176.555 176.094 0.092 0.000 1.040 125 V CA -0.138 62.153 62.300 -0.015 0.000 1.008 125 V CB 0.933 32.822 31.823 0.110 0.000 0.990 125 V HN 0.732 nan 8.190 nan 0.000 0.477 126 K N 5.669 126.110 120.400 0.068 0.000 2.107 126 K HA 0.508 4.674 4.320 -0.257 0.000 0.251 126 K C -0.460 176.272 176.600 0.219 0.000 1.012 126 K CA -0.339 55.986 56.287 0.064 0.000 0.920 126 K CB 1.194 33.680 32.500 -0.023 0.000 1.033 126 K HN 0.856 nan 8.250 nan 0.000 0.478 127 W N 0.282 121.616 121.300 0.057 0.000 3.118 127 W HA 0.538 5.045 4.660 -0.255 0.000 0.328 127 W C -1.516 175.034 176.519 0.052 0.000 1.239 127 W CA -0.686 56.721 57.345 0.104 0.000 1.176 127 W CB 1.088 30.697 29.460 0.249 0.000 1.433 127 W HN 0.650 nan 8.180 nan 0.000 0.562 128 E N 1.627 122.015 120.200 0.313 0.000 2.304 128 E HA 0.276 4.472 4.350 -0.257 0.000 0.277 128 E C -2.280 174.234 176.600 -0.144 0.000 0.898 128 E CA -0.683 55.763 56.400 0.077 0.000 0.764 128 E CB 2.668 32.368 29.700 -0.000 0.000 1.216 128 E HN 0.386 nan 8.360 nan 0.000 0.419 129 Y N 4.930 125.087 120.300 -0.238 0.000 2.367 129 Y HA 0.369 4.766 4.550 -0.255 0.000 0.342 129 Y C -1.926 173.896 175.900 -0.130 0.000 0.979 129 Y CA -0.897 56.879 58.100 -0.541 0.000 1.161 129 Y CB 0.614 38.996 38.460 -0.129 0.000 1.155 129 Y HN 0.551 nan 8.280 nan 0.000 0.503 130 Y N 9.917 129.920 120.300 -0.495 0.000 2.787 130 Y HA 0.467 4.862 4.550 -0.258 0.000 0.352 130 Y C -2.570 173.081 175.900 -0.415 0.000 1.027 130 Y CA -3.223 54.648 58.100 -0.381 0.000 1.219 130 Y CB 0.728 39.105 38.460 -0.138 0.000 1.110 130 Y HN 0.506 nan 8.280 nan 0.000 0.614 131 P HA 0.067 nan 4.420 nan 0.000 0.265 131 P C -0.959 176.263 177.300 -0.130 0.000 1.193 131 P CA 0.466 63.327 63.100 -0.397 0.000 0.765 131 P CB 1.570 32.987 31.700 -0.472 0.000 0.823 132 L N 2.512 123.753 121.223 0.030 0.000 2.439 132 L HA 0.205 4.391 4.340 -0.257 0.000 0.270 132 L C 1.552 178.456 176.870 0.057 0.000 0.972 132 L CA -0.653 54.222 54.840 0.058 0.000 0.836 132 L CB 2.017 44.143 42.059 0.113 0.000 1.255 132 L HN 0.222 nan 8.230 nan 0.000 0.404 133 E N 1.674 121.895 120.200 0.034 0.000 2.097 133 E HA -0.250 3.946 4.350 -0.257 0.000 0.196 133 E C 1.756 178.377 176.600 0.034 0.000 1.000 133 E CA 1.938 58.360 56.400 0.036 0.000 0.804 133 E CB 0.272 29.984 29.700 0.020 0.000 0.740 133 E HN 0.642 nan 8.360 nan 0.000 0.454 134 E N 0.056 120.270 120.200 0.023 0.000 2.153 134 E HA -0.191 4.005 4.350 -0.257 0.000 0.194 134 E C 1.999 178.605 176.600 0.009 0.000 0.988 134 E CA 1.215 57.617 56.400 0.003 0.000 0.811 134 E CB -0.524 29.170 29.700 -0.010 0.000 0.746 134 E HN 0.283 nan 8.360 nan 0.000 0.466 135 A N 1.574 124.421 122.820 0.044 0.000 1.898 135 A HA -0.095 4.071 4.320 -0.257 0.000 0.216 135 A C 2.471 180.096 177.584 0.068 0.000 1.181 135 A CA 1.697 53.771 52.037 0.062 0.000 0.620 135 A CB -0.501 18.568 19.000 0.115 0.000 0.819 135 A HN 0.268 nan 8.150 nan 0.000 0.442 136 S N -0.247 115.506 115.700 0.089 0.000 2.387 136 S HA -0.111 4.205 4.470 -0.257 0.000 0.226 136 S C 1.757 176.406 174.600 0.081 0.000 1.026 136 S CA 1.271 59.534 58.200 0.105 0.000 0.972 136 S CB -0.247 63.024 63.200 0.117 0.000 0.814 136 S HN 0.697 nan 8.310 nan 0.000 0.477 137 E N 1.038 121.264 120.200 0.044 0.000 2.150 137 E HA -0.039 4.157 4.350 -0.257 0.000 0.193 137 E C 1.964 178.550 176.600 -0.025 0.000 0.985 137 E CA 0.534 56.945 56.400 0.018 0.000 0.814 137 E CB -0.197 29.499 29.700 -0.006 0.000 0.752 137 E HN 0.378 nan 8.360 nan 0.000 0.466 138 L N 0.652 121.838 121.223 -0.060 0.000 2.046 138 L HA -0.192 3.993 4.340 -0.257 0.000 0.208 138 L C 2.286 179.126 176.870 -0.050 0.000 1.077 138 L CA 0.934 55.683 54.840 -0.153 0.000 0.747 138 L CB -0.079 41.898 42.059 -0.138 0.000 0.896 138 L HN 0.208 nan 8.230 nan 0.000 0.432 139 L N -0.962 120.270 121.223 0.016 0.000 2.056 139 L HA -0.191 3.995 4.340 -0.257 0.000 0.207 139 L C 2.814 179.768 176.870 0.139 0.000 1.078 139 L CA 1.444 56.304 54.840 0.032 0.000 0.749 139 L CB -0.516 41.623 42.059 0.132 0.000 0.901 139 L HN 0.373 nan 8.230 nan 0.000 0.433 140 S N -0.996 114.830 115.700 0.211 0.000 2.382 140 S HA -0.156 4.160 4.470 -0.257 0.000 0.228 140 S C 1.785 176.514 174.600 0.216 0.000 1.027 140 S CA 0.816 59.181 58.200 0.274 0.000 0.991 140 S CB -0.297 63.010 63.200 0.178 0.000 0.823 140 S HN 0.368 nan 8.310 nan 0.000 0.469 141 E N 0.713 120.994 120.200 0.136 0.000 2.150 141 E HA -0.003 4.193 4.350 -0.257 0.000 0.193 141 E C 1.635 178.420 176.600 0.307 0.000 0.985 141 E CA 0.670 57.158 56.400 0.148 0.000 0.814 141 E CB -0.404 29.285 29.700 -0.018 0.000 0.752 141 E HN 0.725 nan 8.360 nan 0.000 0.466 142 F N 0.360 120.420 119.950 0.182 0.000 2.146 142 F HA -0.163 4.210 4.527 -0.257 0.000 0.298 142 F C 1.954 177.697 175.800 -0.096 0.000 1.096 142 F CA 1.252 59.316 58.000 0.107 0.000 1.275 142 F CB -0.259 38.655 39.000 -0.143 0.000 1.008 142 F HN -0.098 nan 8.300 nan 0.000 0.480 143 F N 0.648 120.677 119.950 0.132 0.000 2.293 143 F HA -0.087 4.285 4.527 -0.259 0.000 0.300 143 F C 2.168 177.930 175.800 -0.063 0.000 1.086 143 F CA 0.849 58.838 58.000 -0.018 0.000 1.375 143 F CB -0.359 38.703 39.000 0.102 0.000 1.045 143 F HN -0.133 nan 8.300 nan 0.000 0.516 144 K N 0.404 120.886 120.400 0.137 0.000 2.103 144 K HA -0.160 4.006 4.320 -0.257 0.000 0.204 144 K C 1.997 178.596 176.600 -0.001 0.000 1.052 144 K CA 0.969 57.302 56.287 0.077 0.000 0.945 144 K CB -0.121 32.433 32.500 0.091 0.000 0.722 144 K HN 0.135 nan 8.250 nan 0.000 0.443 145 K N 1.409 121.771 120.400 -0.064 0.000 2.097 145 K HA -0.063 4.102 4.320 -0.257 0.000 0.205 145 K C 2.077 178.547 176.600 -0.217 0.000 1.050 145 K CA 0.700 56.901 56.287 -0.143 0.000 0.938 145 K CB 0.020 32.389 32.500 -0.218 0.000 0.718 145 K HN 0.042 nan 8.250 nan 0.000 0.442 146 L N 0.871 121.900 121.223 -0.324 0.000 1.989 146 L HA -0.217 3.969 4.340 -0.257 0.000 0.211 146 L C 2.852 179.659 176.870 -0.104 0.000 1.071 146 L CA 1.448 56.129 54.840 -0.265 0.000 0.749 146 L CB -0.359 41.553 42.059 -0.244 0.000 0.890 146 L HN 0.285 nan 8.230 nan 0.000 0.431 147 R N -0.026 120.446 120.500 -0.047 0.000 2.083 147 R HA -0.198 3.987 4.340 -0.257 0.000 0.237 147 R C 1.939 178.224 176.300 -0.025 0.000 1.137 147 R CA 1.937 58.028 56.100 -0.016 0.000 0.951 147 R CB -0.206 30.100 30.300 0.010 0.000 0.851 147 R HN 0.483 nan 8.270 nan 0.000 0.434 148 N N 0.755 119.435 118.700 -0.034 0.000 2.309 148 N HA -0.118 4.468 4.740 -0.257 0.000 0.182 148 N C 0.791 176.278 175.510 -0.038 0.000 1.018 148 N CA 1.121 54.153 53.050 -0.030 0.000 0.876 148 N CB -0.345 38.127 38.487 -0.026 0.000 0.972 148 N HN 0.283 nan 8.380 nan 0.000 0.434 149 N N 0.039 118.704 118.700 -0.059 0.000 2.398 149 N HA 0.085 4.670 4.740 -0.257 0.000 0.188 149 N C -0.406 175.080 175.510 -0.041 0.000 1.122 149 N CA 0.031 53.047 53.050 -0.057 0.000 0.866 149 N CB 0.463 38.899 38.487 -0.085 0.000 0.970 149 N HN 0.178 nan 8.380 nan 0.000 0.462 150 I N 1.966 122.516 120.570 -0.033 0.000 2.382 150 I HA 0.230 4.246 4.170 -0.257 0.000 0.286 150 I C 0.179 176.288 176.117 -0.014 0.000 1.002 150 I CA -1.504 59.783 61.300 -0.020 0.000 1.135 150 I CB 0.387 38.378 38.000 -0.016 0.000 1.288 150 I HN -0.054 nan 8.210 nan 0.000 0.448 151 I N 0.000 120.563 120.570 -0.011 0.000 2.984 151 I HA 0.000 4.016 4.170 -0.257 0.000 0.288 151 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 151 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494