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 1ii4_1_B DATA FIRST_RESID 21 DATA SEQUENCE FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD GVREKSDPHI KLQLQAEERG DATA SEQUENCE VVSIKGVSAN RYLAMKEDGR LLASKSVTDE CFFFERLESN NYNTYRSRKY DATA SEQUENCE TSWYVALKRT GQYKLGSKTG PGQKAILFLP MSAK 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.822 175.800 0.036 0.000 0.967 21 F CA 0.000 58.021 58.000 0.034 0.000 1.383 21 F CB 0.000 39.028 39.000 0.047 0.000 1.145 22 P HA 0.172 nan 4.420 nan 0.000 0.265 22 P C -1.644 175.742 177.300 0.143 0.000 1.187 22 P CA -0.718 62.457 63.100 0.126 0.000 0.766 22 P CB 0.195 31.959 31.700 0.106 0.000 0.820 23 P HA -0.183 nan 4.420 nan 0.000 0.203 23 P C 0.588 177.952 177.300 0.107 0.000 1.087 23 P CA 1.143 64.298 63.100 0.092 0.000 0.952 23 P CB -0.833 30.904 31.700 0.062 0.000 0.758 24 G N 0.378 109.236 108.800 0.097 0.000 2.754 24 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.228 24 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.228 24 G C -0.344 174.654 174.900 0.162 0.000 1.016 24 G CA 0.389 45.556 45.100 0.110 0.000 0.898 24 G HN 0.726 nan 8.290 nan 0.000 0.463 25 H N 1.815 120.899 119.070 0.023 0.000 2.489 25 H HA 0.417 4.973 4.556 -0.000 0.000 0.343 25 H C 1.158 176.470 175.328 -0.027 0.000 1.086 25 H CA -1.062 54.979 56.048 -0.011 0.000 1.198 25 H CB 0.765 30.461 29.762 -0.111 0.000 1.490 25 H HN 0.452 nan 8.280 nan 0.000 0.504 26 F N 3.917 123.568 119.950 -0.498 0.000 2.236 26 F HA -0.149 4.378 4.527 -0.000 0.000 0.302 26 F C 1.636 177.258 175.800 -0.297 0.000 1.073 26 F CA 1.508 59.307 58.000 -0.335 0.000 1.336 26 F CB -0.253 38.591 39.000 -0.259 0.000 1.040 26 F HN 0.522 nan 8.300 nan 0.000 0.507 27 K N -0.057 119.624 120.400 -1.199 0.000 2.379 27 K HA 0.058 4.377 4.320 -0.000 0.000 0.194 27 K C -0.359 176.121 176.600 -0.201 0.000 1.031 27 K CA 0.114 56.070 56.287 -0.552 0.000 1.037 27 K CB -0.436 31.703 32.500 -0.602 0.000 0.824 27 K HN 0.138 nan 8.250 nan 0.000 0.516 28 D N 4.136 124.447 120.400 -0.148 0.000 2.399 28 D HA 0.119 4.759 4.640 -0.000 0.000 0.241 28 D C -2.160 174.125 176.300 -0.024 0.000 1.133 28 D CA -1.687 52.289 54.000 -0.040 0.000 0.890 28 D CB 0.750 41.552 40.800 0.003 0.000 1.201 28 D HN 0.138 nan 8.370 nan 0.000 0.432 29 P HA 0.114 nan 4.420 nan 0.000 0.272 29 P C -0.586 176.712 177.300 -0.003 0.000 1.230 29 P CA -0.202 62.888 63.100 -0.017 0.000 0.788 29 P CB 1.182 32.865 31.700 -0.030 0.000 0.949 30 K N 1.057 121.460 120.400 0.004 0.000 2.469 30 K HA 0.570 4.890 4.320 -0.000 0.000 0.268 30 K C -0.179 176.440 176.600 0.033 0.000 1.027 30 K CA -0.986 55.319 56.287 0.030 0.000 0.893 30 K CB 2.092 34.632 32.500 0.065 0.000 1.460 30 K HN 0.347 nan 8.250 nan 0.000 0.449 31 R N 0.760 121.311 120.500 0.085 0.000 2.589 31 R HA 0.461 4.801 4.340 -0.000 0.000 0.293 31 R C -0.708 175.772 176.300 0.301 0.000 0.963 31 R CA -0.784 55.404 56.100 0.148 0.000 0.905 31 R CB 1.144 31.487 30.300 0.072 0.000 1.144 31 R HN 0.379 nan 8.270 nan 0.000 0.459 32 L N 3.958 125.384 121.223 0.337 0.000 2.283 32 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 32 L C -0.869 176.380 176.870 0.631 0.000 1.033 32 L CA -0.754 54.312 54.840 0.378 0.000 0.848 32 L CB 0.574 42.644 42.059 0.017 0.000 1.226 32 L HN 0.558 nan 8.230 nan 0.000 0.429 33 Y N 3.729 124.292 120.300 0.438 0.000 2.359 33 Y HA 0.199 4.749 4.550 -0.000 0.000 0.334 33 Y C 0.042 176.021 175.900 0.131 0.000 1.058 33 Y CA -0.202 57.958 58.100 0.099 0.000 1.244 33 Y CB 1.123 39.531 38.460 -0.087 0.000 1.187 33 Y HN 0.578 nan 8.280 nan 0.000 0.510 34 C N 7.630 126.616 119.300 -0.523 0.000 2.273 34 C HA 0.522 4.982 4.460 -0.000 0.000 0.328 34 C C 1.311 175.848 174.990 -0.755 0.000 1.275 34 C CA 0.061 58.603 59.018 -0.793 0.000 1.704 34 C CB -0.576 26.685 27.740 -0.799 0.000 2.326 34 C HN 1.131 nan 8.230 nan 0.000 0.517 35 K N 4.085 124.192 120.400 -0.488 0.000 2.074 35 K HA -0.197 4.122 4.320 -0.000 0.000 0.209 35 K C 1.078 177.486 176.600 -0.321 0.000 1.048 35 K CA 2.027 58.119 56.287 -0.325 0.000 0.926 35 K CB -1.048 31.153 32.500 -0.499 0.000 0.713 35 K HN 0.897 nan 8.250 nan 0.000 0.444 36 N N 0.134 118.635 118.700 -0.332 0.000 2.394 36 N HA 0.198 4.937 4.740 -0.000 0.000 0.288 36 N C 0.860 176.323 175.510 -0.079 0.000 1.272 36 N CA 0.538 53.472 53.050 -0.192 0.000 1.004 36 N CB -0.190 38.192 38.487 -0.177 0.000 1.393 36 N HN 0.593 nan 8.380 nan 0.000 0.488 37 G N 2.325 111.064 108.800 -0.103 0.000 2.225 37 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 37 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 37 G C 0.699 175.282 174.900 -0.528 0.000 0.988 37 G CA 0.001 45.022 45.100 -0.132 0.000 0.625 37 G HN 1.176 nan 8.290 nan 0.000 0.527 38 G N -1.054 107.398 108.800 -0.580 0.000 2.182 38 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.248 38 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.248 38 G C 0.141 174.460 174.900 -0.968 0.000 1.042 38 G CA 0.406 44.971 45.100 -0.892 0.000 0.775 38 G HN 1.260 nan 8.290 nan 0.000 0.501 39 F N -0.626 118.969 119.950 -0.592 0.000 2.385 39 F HA 0.726 5.253 4.527 -0.000 0.000 0.336 39 F C 0.733 176.329 175.800 -0.339 0.000 1.100 39 F CA -1.007 56.800 58.000 -0.322 0.000 1.116 39 F CB 0.832 39.751 39.000 -0.136 0.000 1.166 39 F HN -0.004 nan 8.300 nan 0.000 0.511 40 F N 2.800 122.876 119.950 0.210 0.000 2.394 40 F HA 0.345 4.872 4.527 -0.000 0.000 0.340 40 F C 0.042 175.970 175.800 0.213 0.000 1.105 40 F CA -0.832 57.300 58.000 0.219 0.000 1.124 40 F CB 0.958 40.069 39.000 0.185 0.000 1.145 40 F HN 0.171 nan 8.300 nan 0.000 0.505 41 L N 4.785 126.242 121.223 0.390 0.000 2.462 41 L HA 0.241 4.580 4.340 -0.000 0.000 0.272 41 L C -0.084 176.864 176.870 0.131 0.000 1.166 41 L CA 0.313 55.281 54.840 0.213 0.000 0.880 41 L CB 0.050 42.126 42.059 0.028 0.000 1.142 41 L HN 0.646 nan 8.230 nan 0.000 0.473 42 R N 5.389 125.939 120.500 0.084 0.000 2.534 42 R HA 0.608 4.948 4.340 -0.000 0.000 0.301 42 R C -1.355 174.902 176.300 -0.071 0.000 0.961 42 R CA -0.647 55.450 56.100 -0.004 0.000 0.871 42 R CB 1.038 31.318 30.300 -0.033 0.000 1.170 42 R HN 0.754 nan 8.270 nan 0.000 0.446 43 I N 4.965 125.471 120.570 -0.107 0.000 2.390 43 I HA 0.262 4.432 4.170 -0.000 0.000 0.283 43 I C 0.043 176.051 176.117 -0.182 0.000 1.016 43 I CA -0.758 60.482 61.300 -0.099 0.000 1.151 43 I CB 1.062 39.017 38.000 -0.076 0.000 1.293 43 I HN 0.494 nan 8.210 nan 0.000 0.458 44 H N 6.888 125.889 119.070 -0.114 0.000 2.690 44 H HA 0.112 4.668 4.556 -0.000 0.000 0.365 44 H C -1.590 173.603 175.328 -0.226 0.000 1.142 44 H CA -1.345 54.552 56.048 -0.252 0.000 1.417 44 H CB 1.054 30.719 29.762 -0.161 0.000 1.446 44 H HN 0.327 nan 8.280 nan 0.000 0.599 45 P HA -0.140 nan 4.420 nan 0.000 0.219 45 P C 0.531 177.813 177.300 -0.030 0.000 1.146 45 P CA 1.424 64.470 63.100 -0.089 0.000 0.808 45 P CB 0.148 31.795 31.700 -0.088 0.000 0.779 46 D N -2.571 117.819 120.400 -0.017 0.000 2.319 46 D HA 0.193 4.833 4.640 -0.000 0.000 0.230 46 D C 1.343 177.645 176.300 0.002 0.000 1.094 46 D CA 0.336 54.329 54.000 -0.011 0.000 0.856 46 D CB -0.879 39.904 40.800 -0.029 0.000 0.915 46 D HN 0.167 nan 8.370 nan 0.000 0.517 47 G N 0.152 108.960 108.800 0.014 0.000 2.176 47 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 47 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 47 G C 0.357 175.279 174.900 0.037 0.000 0.979 47 G CA -0.239 44.873 45.100 0.021 0.000 0.641 47 G HN 0.424 nan 8.290 nan 0.000 0.530 48 R N -0.209 120.328 120.500 0.061 0.000 2.590 48 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 48 R C -0.169 176.233 176.300 0.171 0.000 1.061 48 R CA 0.087 56.240 56.100 0.087 0.000 1.081 48 R CB 1.167 31.459 30.300 -0.014 0.000 0.984 48 R HN 0.108 nan 8.270 nan 0.000 0.448 49 V N 3.597 123.605 119.914 0.156 0.000 2.588 49 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 49 V C -0.402 175.841 176.094 0.247 0.000 1.042 49 V CA -0.499 61.882 62.300 0.135 0.000 0.877 49 V CB 1.627 33.435 31.823 -0.026 0.000 0.996 49 V HN 1.017 nan 8.190 nan 0.000 0.425 50 D N 3.059 123.579 120.400 0.200 0.000 3.182 50 D HA 0.585 5.225 4.640 -0.000 0.000 0.352 50 D C -0.338 176.035 176.300 0.123 0.000 1.421 50 D CA -0.082 54.022 54.000 0.173 0.000 0.912 50 D CB 1.395 42.288 40.800 0.156 0.000 1.461 50 D HN 0.767 nan 8.370 nan 0.000 0.548 51 G N -1.284 107.555 108.800 0.065 0.000 2.612 51 G HA2 0.725 4.685 3.960 -0.000 0.000 0.298 51 G HA3 0.725 4.685 3.960 -0.000 0.000 0.298 51 G C -0.681 174.368 174.900 0.249 0.000 1.336 51 G CA -0.384 44.802 45.100 0.144 0.000 0.953 51 G HN 1.199 nan 8.290 nan 0.000 0.482 52 V N -1.272 118.891 119.914 0.415 0.000 3.181 52 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 52 V C 0.401 176.760 176.094 0.442 0.000 1.214 52 V CA -1.242 61.324 62.300 0.444 0.000 1.053 52 V CB 2.051 34.044 31.823 0.282 0.000 1.069 52 V HN 0.741 nan 8.190 nan 0.000 0.441 53 R N -0.713 119.963 120.500 0.295 0.000 2.308 53 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 53 R C 0.103 176.593 176.300 0.316 0.000 0.898 53 R CA -0.078 56.151 56.100 0.214 0.000 1.046 53 R CB 0.397 30.675 30.300 -0.037 0.000 1.026 53 R HN 0.827 nan 8.270 nan 0.000 0.512 54 E N 2.260 122.597 120.200 0.228 0.000 2.029 54 E HA 0.041 4.391 4.350 -0.000 0.000 0.276 54 E C 0.968 177.605 176.600 0.061 0.000 1.163 54 E CA 0.168 56.651 56.400 0.138 0.000 0.909 54 E CB 0.872 30.625 29.700 0.088 0.000 1.046 54 E HN 0.158 nan 8.360 nan 0.000 0.406 55 K N 2.672 123.079 120.400 0.012 0.000 2.286 55 K HA -0.182 4.137 4.320 -0.000 0.000 0.203 55 K C 1.844 178.324 176.600 -0.201 0.000 1.045 55 K CA 1.897 58.031 56.287 -0.256 0.000 0.935 55 K CB -0.917 31.484 32.500 -0.165 0.000 0.737 55 K HN 0.623 nan 8.250 nan 0.000 0.460 56 S N 0.279 115.922 115.700 -0.095 0.000 2.489 56 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 56 S C 0.756 175.298 174.600 -0.098 0.000 0.995 56 S CA 0.252 58.399 58.200 -0.087 0.000 0.934 56 S CB -0.258 62.913 63.200 -0.049 0.000 0.771 56 S HN 0.594 nan 8.310 nan 0.000 0.522 57 D N 3.997 124.349 120.400 -0.080 0.000 2.581 57 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 57 D C -1.240 174.967 176.300 -0.156 0.000 1.145 57 D CA -0.983 52.969 54.000 -0.080 0.000 0.866 57 D CB 1.285 42.078 40.800 -0.011 0.000 1.151 57 D HN 0.188 nan 8.370 nan 0.000 0.500 58 P HA -0.083 nan 4.420 nan 0.000 0.233 58 P C 0.424 177.503 177.300 -0.368 0.000 1.167 58 P CA 0.693 63.594 63.100 -0.331 0.000 0.770 58 P CB 0.210 31.676 31.700 -0.389 0.000 0.837 59 H N 0.025 119.036 119.070 -0.097 0.000 2.538 59 H HA 0.233 4.789 4.556 -0.000 0.000 0.286 59 H C 1.562 176.814 175.328 -0.126 0.000 1.035 59 H CA 0.227 56.195 56.048 -0.132 0.000 1.169 59 H CB -0.168 29.463 29.762 -0.218 0.000 1.417 59 H HN 0.359 nan 8.280 nan 0.000 0.567 60 I N -3.318 117.230 120.570 -0.035 0.000 4.082 60 I HA 0.303 4.473 4.170 -0.000 0.000 0.337 60 I C 0.863 176.949 176.117 -0.051 0.000 1.352 60 I CA -0.460 60.825 61.300 -0.025 0.000 1.097 60 I CB 0.021 38.008 38.000 -0.022 0.000 1.048 60 I HN -0.176 nan 8.210 nan 0.000 0.393 61 K N 3.009 123.365 120.400 -0.073 0.000 2.310 61 K HA 0.672 4.991 4.320 -0.000 0.000 0.290 61 K C -0.750 175.814 176.600 -0.059 0.000 1.077 61 K CA -0.004 56.241 56.287 -0.070 0.000 0.922 61 K CB -0.228 32.224 32.500 -0.080 0.000 1.057 61 K HN 0.409 nan 8.250 nan 0.000 0.479 62 L N 1.070 122.262 121.223 -0.051 0.000 2.322 62 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 62 L C -0.113 176.724 176.870 -0.054 0.000 1.012 62 L CA -1.426 53.373 54.840 -0.067 0.000 0.815 62 L CB 2.322 44.332 42.059 -0.082 0.000 1.295 62 L HN 0.720 nan 8.230 nan 0.000 0.438 63 Q N 2.085 121.846 119.800 -0.065 0.000 2.339 63 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 63 Q C -1.546 174.452 176.000 -0.003 0.000 1.027 63 Q CA -0.175 55.609 55.803 -0.032 0.000 0.759 63 Q CB 1.359 30.071 28.738 -0.043 0.000 1.244 63 Q HN 0.466 nan 8.270 nan 0.000 0.464 64 L N 2.827 124.069 121.223 0.032 0.000 2.334 64 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 64 L C -0.291 176.652 176.870 0.121 0.000 1.075 64 L CA -0.907 53.979 54.840 0.077 0.000 0.804 64 L CB 1.507 43.624 42.059 0.096 0.000 1.174 64 L HN 0.606 nan 8.230 nan 0.000 0.438 65 Q N 2.028 121.922 119.800 0.156 0.000 2.271 65 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 65 Q C -1.148 174.962 176.000 0.184 0.000 1.021 65 Q CA -0.390 55.514 55.803 0.169 0.000 0.802 65 Q CB 2.168 31.012 28.738 0.176 0.000 1.282 65 Q HN 0.705 nan 8.270 nan 0.000 0.431 66 A N 2.887 125.798 122.820 0.151 0.000 2.409 66 A HA 0.394 4.713 4.320 -0.000 0.000 0.262 66 A C 0.393 178.035 177.584 0.097 0.000 1.113 66 A CA -0.139 51.972 52.037 0.122 0.000 0.790 66 A CB 0.634 19.678 19.000 0.073 0.000 1.046 66 A HN 0.882 nan 8.150 nan 0.000 0.496 67 E N 0.823 121.063 120.200 0.067 0.000 2.364 67 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 67 E C 0.402 176.942 176.600 -0.100 0.000 0.990 67 E CA 1.218 57.595 56.400 -0.038 0.000 0.886 67 E CB 0.231 29.782 29.700 -0.247 0.000 0.866 67 E HN 0.876 nan 8.360 nan 0.000 0.493 68 E N -1.937 118.222 120.200 -0.068 0.000 2.432 68 E HA 0.217 4.567 4.350 -0.000 0.000 0.279 68 E C -0.974 175.622 176.600 -0.006 0.000 1.099 68 E CA -0.986 55.380 56.400 -0.056 0.000 0.859 68 E CB 0.340 29.981 29.700 -0.099 0.000 1.402 68 E HN -0.081 nan 8.360 nan 0.000 0.451 69 R N 0.151 120.654 120.500 0.006 0.000 2.494 69 R HA 0.100 4.440 4.340 -0.000 0.000 0.291 69 R C 1.004 177.356 176.300 0.086 0.000 0.953 69 R CA 2.108 58.227 56.100 0.032 0.000 1.098 69 R CB -0.502 29.811 30.300 0.023 0.000 0.911 69 R HN 0.957 nan 8.270 nan 0.000 0.407 70 G N 2.411 111.271 108.800 0.099 0.000 2.205 70 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 70 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 70 G C -0.111 174.930 174.900 0.235 0.000 0.977 70 G CA 0.490 45.691 45.100 0.169 0.000 0.652 70 G HN 0.514 nan 8.290 nan 0.000 0.539 71 V N 0.697 120.697 119.914 0.144 0.000 2.495 71 V HA 0.788 4.908 4.120 -0.000 0.000 0.298 71 V C 0.531 176.712 176.094 0.144 0.000 1.031 71 V CA -0.207 62.139 62.300 0.077 0.000 0.871 71 V CB 1.707 33.453 31.823 -0.128 0.000 0.988 71 V HN 1.153 nan 8.190 nan 0.000 0.432 72 V N 1.784 121.848 119.914 0.250 0.000 3.160 72 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 72 V C -0.353 175.953 176.094 0.354 0.000 1.181 72 V CA -0.560 61.924 62.300 0.307 0.000 1.047 72 V CB 2.324 34.325 31.823 0.297 0.000 1.068 72 V HN 0.949 nan 8.190 nan 0.000 0.441 73 S N 0.964 116.827 115.700 0.272 0.000 2.568 73 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 73 S C -0.787 173.918 174.600 0.176 0.000 1.082 73 S CA -0.756 57.534 58.200 0.150 0.000 1.009 73 S CB 1.535 64.762 63.200 0.045 0.000 1.069 73 S HN 0.894 nan 8.310 nan 0.000 0.500 74 I N 1.511 122.172 120.570 0.152 0.000 2.439 74 I HA 0.431 4.601 4.170 -0.000 0.000 0.283 74 I C -0.340 175.753 176.117 -0.039 0.000 1.023 74 I CA -0.420 60.883 61.300 0.006 0.000 1.100 74 I CB 1.709 39.625 38.000 -0.141 0.000 1.238 74 I HN 0.646 nan 8.210 nan 0.000 0.445 75 K N 4.924 125.243 120.400 -0.135 0.000 2.235 75 K HA 0.569 4.889 4.320 -0.000 0.000 0.266 75 K C 0.148 176.605 176.600 -0.238 0.000 0.980 75 K CA -0.539 55.538 56.287 -0.350 0.000 0.849 75 K CB 1.616 33.745 32.500 -0.619 0.000 1.098 75 K HN 0.752 nan 8.250 nan 0.000 0.445 76 G N 3.006 111.678 108.800 -0.213 0.000 2.367 76 G HA2 0.106 4.066 3.960 -0.000 0.000 0.280 76 G HA3 0.106 4.066 3.960 -0.000 0.000 0.280 76 G C 0.989 175.812 174.900 -0.128 0.000 1.175 76 G CA -0.599 44.423 45.100 -0.129 0.000 1.001 76 G HN 0.522 nan 8.290 nan 0.000 0.437 77 V N 3.252 123.107 119.914 -0.098 0.000 2.231 77 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 77 V C 2.993 179.058 176.094 -0.048 0.000 1.054 77 V CA 2.582 64.832 62.300 -0.084 0.000 1.015 77 V CB -0.795 30.989 31.823 -0.065 0.000 0.638 77 V HN 0.672 nan 8.190 nan 0.000 0.444 78 S N -0.099 115.600 115.700 -0.002 0.000 2.354 78 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 78 S C 2.156 176.797 174.600 0.069 0.000 1.035 78 S CA 1.561 59.797 58.200 0.061 0.000 1.037 78 S CB -0.687 62.605 63.200 0.153 0.000 0.956 78 S HN 0.666 nan 8.310 nan 0.000 0.428 79 A N 1.296 124.158 122.820 0.071 0.000 2.139 79 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 79 A C 1.073 178.634 177.584 -0.038 0.000 1.159 79 A CA 1.515 53.545 52.037 -0.012 0.000 0.662 79 A CB -0.946 18.018 19.000 -0.060 0.000 0.796 79 A HN 0.666 nan 8.150 nan 0.000 0.463 80 N N -1.620 117.039 118.700 -0.069 0.000 2.710 80 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 80 N C -0.250 175.180 175.510 -0.132 0.000 1.059 80 N CA 1.303 54.288 53.050 -0.109 0.000 0.720 80 N CB -0.989 37.470 38.487 -0.046 0.000 0.983 80 N HN 0.726 nan 8.380 nan 0.000 0.544 81 R N -0.379 120.017 120.500 -0.173 0.000 2.854 81 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 81 R C -1.034 175.129 176.300 -0.227 0.000 0.994 81 R CA -0.697 55.340 56.100 -0.104 0.000 0.945 81 R CB 0.977 31.265 30.300 -0.020 0.000 1.194 81 R HN 0.080 nan 8.270 nan 0.000 0.476 82 Y N 0.951 121.224 120.300 -0.044 0.000 2.342 82 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 82 Y C 0.114 175.990 175.900 -0.039 0.000 1.067 82 Y CA -0.917 57.148 58.100 -0.059 0.000 1.128 82 Y CB 1.082 39.478 38.460 -0.106 0.000 1.200 82 Y HN 0.346 nan 8.280 nan 0.000 0.464 83 L N 3.267 124.558 121.223 0.114 0.000 2.485 83 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 83 L C -0.208 176.803 176.870 0.235 0.000 1.207 83 L CA 0.399 55.293 54.840 0.090 0.000 0.855 83 L CB -0.131 41.910 42.059 -0.030 0.000 1.114 83 L HN 0.753 nan 8.230 nan 0.000 0.485 84 A N 6.405 129.345 122.820 0.200 0.000 2.574 84 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 84 A C -1.113 176.609 177.584 0.231 0.000 1.062 84 A CA -0.651 51.527 52.037 0.234 0.000 0.686 84 A CB 1.359 20.406 19.000 0.077 0.000 1.285 84 A HN 0.740 nan 8.150 nan 0.000 0.403 85 M N 2.216 122.006 119.600 0.316 0.000 2.078 85 M HA 0.539 5.019 4.480 -0.000 0.000 0.320 85 M C 0.199 176.709 176.300 0.350 0.000 0.969 85 M CA -0.442 55.047 55.300 0.315 0.000 0.929 85 M CB 0.964 33.859 32.600 0.492 0.000 1.504 85 M HN 0.997 nan 8.290 nan 0.000 0.419 86 K N 2.231 122.756 120.400 0.207 0.000 2.149 86 K HA 0.489 4.809 4.320 -0.000 0.000 0.245 86 K C 0.961 177.588 176.600 0.045 0.000 1.024 86 K CA 0.615 57.011 56.287 0.181 0.000 0.899 86 K CB -0.480 32.074 32.500 0.089 0.000 1.038 86 K HN 0.869 nan 8.250 nan 0.000 0.496 87 E N 0.951 121.137 120.200 -0.024 0.000 2.136 87 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 87 E C 1.530 178.072 176.600 -0.098 0.000 1.019 87 E CA 2.336 58.556 56.400 -0.300 0.000 0.819 87 E CB -0.971 28.717 29.700 -0.020 0.000 0.739 87 E HN 0.876 nan 8.360 nan 0.000 0.458 88 D N -2.287 118.128 120.400 0.026 0.000 2.348 88 D HA 0.237 4.877 4.640 -0.000 0.000 0.216 88 D C 1.571 177.831 176.300 -0.067 0.000 0.970 88 D CA 1.302 55.330 54.000 0.046 0.000 0.889 88 D CB -0.053 40.756 40.800 0.015 0.000 0.912 88 D HN 1.077 nan 8.370 nan 0.000 0.524 89 G N -1.181 107.623 108.800 0.007 0.000 2.184 89 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 89 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 89 G C 0.674 175.537 174.900 -0.063 0.000 0.995 89 G CA 0.202 45.181 45.100 -0.202 0.000 0.651 89 G HN 0.749 nan 8.290 nan 0.000 0.511 90 R N -0.469 120.024 120.500 -0.012 0.000 2.641 90 R HA 0.783 5.123 4.340 -0.000 0.000 0.269 90 R C -0.126 176.031 176.300 -0.238 0.000 1.074 90 R CA 0.471 56.548 56.100 -0.038 0.000 1.133 90 R CB 0.452 30.780 30.300 0.046 0.000 1.029 90 R HN 0.813 nan 8.270 nan 0.000 0.488 91 L N 2.178 122.940 121.223 -0.768 0.000 2.322 91 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 91 L C -0.730 175.874 176.870 -0.443 0.000 1.014 91 L CA -0.673 53.799 54.840 -0.613 0.000 0.815 91 L CB 1.650 43.218 42.059 -0.817 0.000 1.247 91 L HN 0.859 nan 8.230 nan 0.000 0.421 92 L N 2.279 123.399 121.223 -0.172 0.000 2.630 92 L HA 1.046 5.385 4.340 -0.000 0.000 0.258 92 L C -1.064 175.795 176.870 -0.019 0.000 1.072 92 L CA -0.902 53.894 54.840 -0.073 0.000 0.885 92 L CB 1.759 43.800 42.059 -0.030 0.000 1.502 92 L HN 0.488 nan 8.230 nan 0.000 0.406 93 A N 0.663 123.485 122.820 0.003 0.000 2.291 93 A HA 0.808 5.127 4.320 -0.000 0.000 0.311 93 A C -0.245 177.362 177.584 0.038 0.000 1.224 93 A CA 0.003 52.053 52.037 0.021 0.000 0.821 93 A CB 0.662 19.663 19.000 0.001 0.000 1.172 93 A HN 1.012 nan 8.150 nan 0.000 0.494 94 S N 1.803 117.543 115.700 0.067 0.000 2.578 94 S HA 0.618 5.088 4.470 -0.000 0.000 0.283 94 S C 1.090 175.762 174.600 0.120 0.000 1.195 94 S CA 0.057 58.298 58.200 0.068 0.000 1.050 94 S CB 1.591 64.815 63.200 0.041 0.000 1.012 94 S HN 1.136 nan 8.310 nan 0.000 0.511 95 K N 1.235 121.687 120.400 0.087 0.000 2.148 95 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 95 K C 1.191 177.882 176.600 0.151 0.000 1.050 95 K CA 1.465 57.817 56.287 0.109 0.000 0.942 95 K CB -0.678 31.859 32.500 0.061 0.000 0.724 95 K HN 0.775 nan 8.250 nan 0.000 0.446 96 S N 0.240 115.983 115.700 0.072 0.000 2.454 96 S HA 0.499 4.969 4.470 -0.000 0.000 0.306 96 S C -0.365 174.155 174.600 -0.134 0.000 1.100 96 S CA -0.627 57.567 58.200 -0.009 0.000 1.087 96 S CB 1.415 64.605 63.200 -0.017 0.000 1.019 96 S HN 0.237 nan 8.310 nan 0.000 0.480 97 V N 5.500 125.201 119.914 -0.354 0.000 2.540 97 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 97 V C 1.133 177.067 176.094 -0.268 0.000 1.024 97 V CA 0.648 62.633 62.300 -0.523 0.000 1.105 97 V CB 0.157 31.560 31.823 -0.701 0.000 0.938 97 V HN 1.034 nan 8.190 nan 0.000 0.482 98 T N 0.750 115.152 114.554 -0.252 0.000 2.724 98 T HA 0.324 4.674 4.350 -0.000 0.000 0.274 98 T C 0.663 175.298 174.700 -0.108 0.000 0.984 98 T CA -0.147 61.875 62.100 -0.130 0.000 1.024 98 T CB 1.731 70.544 68.868 -0.092 0.000 1.320 98 T HN 0.635 nan 8.240 nan 0.000 0.555 99 D N -0.672 119.705 120.400 -0.039 0.000 2.363 99 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 99 D C 0.811 177.042 176.300 -0.114 0.000 1.020 99 D CA 0.294 54.304 54.000 0.017 0.000 0.892 99 D CB -0.070 40.704 40.800 -0.043 0.000 0.900 99 D HN 0.798 nan 8.370 nan 0.000 0.531 100 E N -0.618 119.471 120.200 -0.186 0.000 2.465 100 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 100 E C 0.357 176.741 176.600 -0.360 0.000 1.028 100 E CA -0.208 56.060 56.400 -0.219 0.000 0.899 100 E CB 0.424 30.104 29.700 -0.034 0.000 1.032 100 E HN 0.242 nan 8.360 nan 0.000 0.468 101 C N 0.809 119.768 119.300 -0.568 0.000 2.778 101 C HA 0.325 4.785 4.460 -0.000 0.000 0.294 101 C C -0.118 174.151 174.990 -1.201 0.000 1.331 101 C CA -0.557 58.028 59.018 -0.721 0.000 1.741 101 C CB -1.363 25.982 27.740 -0.658 0.000 2.106 101 C HN 0.142 nan 8.230 nan 0.000 0.603 102 F N 0.623 120.049 119.950 -0.873 0.000 2.482 102 F HA 0.680 5.207 4.527 -0.000 0.000 0.331 102 F C -0.269 174.862 175.800 -1.116 0.000 1.115 102 F CA -1.110 56.435 58.000 -0.758 0.000 0.955 102 F CB 0.821 39.533 39.000 -0.481 0.000 1.136 102 F HN -0.025 nan 8.300 nan 0.000 0.452 103 F N 1.941 121.933 119.950 0.070 0.000 2.565 103 F HA 0.487 5.014 4.527 -0.000 0.000 0.313 103 F C -0.692 175.140 175.800 0.053 0.000 1.091 103 F CA -1.349 56.682 58.000 0.052 0.000 0.915 103 F CB 1.296 40.425 39.000 0.215 0.000 1.208 103 F HN 0.191 nan 8.300 nan 0.000 0.453 104 F N 1.579 121.697 119.950 0.281 0.000 2.506 104 F HA 0.173 4.700 4.527 -0.000 0.000 0.371 104 F C 0.641 176.529 175.800 0.146 0.000 1.078 104 F CA -0.133 57.966 58.000 0.165 0.000 1.195 104 F CB 0.566 39.618 39.000 0.086 0.000 1.099 104 F HN 0.468 nan 8.300 nan 0.000 0.548 105 E N 4.388 124.759 120.200 0.285 0.000 2.174 105 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 105 E C -0.786 175.828 176.600 0.025 0.000 0.992 105 E CA -0.928 55.485 56.400 0.021 0.000 0.803 105 E CB 0.912 30.707 29.700 0.160 0.000 1.090 105 E HN 0.556 nan 8.360 nan 0.000 0.396 106 R N 4.066 124.524 120.500 -0.071 0.000 2.628 106 R HA 0.309 4.649 4.340 -0.000 0.000 0.288 106 R C -1.907 174.392 176.300 -0.002 0.000 0.980 106 R CA -0.808 55.296 56.100 0.008 0.000 0.891 106 R CB 1.110 31.444 30.300 0.056 0.000 1.188 106 R HN 0.482 nan 8.270 nan 0.000 0.450 107 L N 4.127 125.368 121.223 0.030 0.000 2.270 107 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 107 L C -0.492 176.410 176.870 0.052 0.000 1.059 107 L CA 0.037 54.905 54.840 0.048 0.000 0.839 107 L CB 0.525 42.613 42.059 0.049 0.000 1.221 107 L HN 0.636 nan 8.230 nan 0.000 0.431 108 E N 1.994 122.236 120.200 0.071 0.000 2.410 108 E HA 0.041 4.390 4.350 -0.000 0.000 0.255 108 E C 1.242 177.880 176.600 0.063 0.000 1.194 108 E CA 0.648 57.090 56.400 0.069 0.000 0.955 108 E CB 0.650 30.401 29.700 0.085 0.000 0.988 108 E HN 0.732 nan 8.360 nan 0.000 0.461 109 S N 0.967 116.698 115.700 0.052 0.000 2.442 109 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 109 S C 1.034 175.666 174.600 0.052 0.000 1.007 109 S CA 1.252 59.477 58.200 0.042 0.000 0.965 109 S CB -0.265 62.955 63.200 0.033 0.000 0.773 109 S HN 0.545 nan 8.310 nan 0.000 0.504 110 N N 1.487 120.239 118.700 0.087 0.000 2.398 110 N HA 0.014 4.753 4.740 -0.000 0.000 0.188 110 N C -0.143 175.430 175.510 0.104 0.000 1.122 110 N CA 0.343 53.468 53.050 0.126 0.000 0.866 110 N CB -0.912 37.693 38.487 0.196 0.000 0.970 110 N HN 0.301 nan 8.380 nan 0.000 0.462 111 N N -1.097 117.633 118.700 0.051 0.000 2.818 111 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 111 N C -1.427 174.002 175.510 -0.134 0.000 1.108 111 N CA 0.626 53.649 53.050 -0.044 0.000 0.745 111 N CB -1.754 36.669 38.487 -0.108 0.000 1.104 111 N HN 0.458 nan 8.380 nan 0.000 0.557 112 Y N 0.142 120.476 120.300 0.056 0.000 2.567 112 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 112 Y C 0.868 176.820 175.900 0.087 0.000 1.106 112 Y CA -0.764 57.387 58.100 0.086 0.000 1.157 112 Y CB 1.067 39.566 38.460 0.065 0.000 1.277 112 Y HN -0.117 nan 8.280 nan 0.000 0.490 113 N N -0.062 118.827 118.700 0.315 0.000 2.430 113 N HA 0.497 5.237 4.740 -0.000 0.000 0.298 113 N C -0.921 174.667 175.510 0.131 0.000 1.130 113 N CA -0.582 52.557 53.050 0.149 0.000 0.894 113 N CB 1.664 40.234 38.487 0.138 0.000 1.209 113 N HN 0.627 nan 8.380 nan 0.000 0.503 114 T N -1.888 112.614 114.554 -0.087 0.000 2.893 114 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 114 T C -1.291 173.259 174.700 -0.251 0.000 1.028 114 T CA -0.602 61.529 62.100 0.053 0.000 0.995 114 T CB 0.729 69.701 68.868 0.173 0.000 1.051 114 T HN 0.290 nan 8.240 nan 0.000 0.470 115 Y N 0.785 121.312 120.300 0.379 0.000 2.447 115 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 115 Y C 0.521 176.621 175.900 0.333 0.000 0.976 115 Y CA -0.970 57.291 58.100 0.269 0.000 1.280 115 Y CB 1.439 39.879 38.460 -0.033 0.000 1.104 115 Y HN 0.637 nan 8.280 nan 0.000 0.486 116 R N 1.947 122.680 120.500 0.388 0.000 2.265 116 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 116 R C 0.095 176.616 176.300 0.367 0.000 1.006 116 R CA -0.395 55.788 56.100 0.138 0.000 0.880 116 R CB 0.962 31.189 30.300 -0.122 0.000 1.077 116 R HN 0.624 nan 8.270 nan 0.000 0.454 117 S N 2.591 118.528 115.700 0.394 0.000 2.563 117 S HA -0.052 4.418 4.470 -0.000 0.000 0.294 117 S C 1.212 175.813 174.600 0.002 0.000 1.279 117 S CA 0.083 58.456 58.200 0.289 0.000 1.069 117 S CB 0.609 64.008 63.200 0.332 0.000 0.828 117 S HN 0.785 nan 8.310 nan 0.000 0.497 118 R N 3.127 123.458 120.500 -0.282 0.000 2.153 118 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 118 R C 1.991 178.124 176.300 -0.278 0.000 1.072 118 R CA 1.189 57.044 56.100 -0.409 0.000 0.990 118 R CB -0.100 29.798 30.300 -0.670 0.000 0.889 118 R HN 0.626 nan 8.270 nan 0.000 0.452 119 K N -0.435 119.733 120.400 -0.388 0.000 2.005 119 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 119 K C -0.223 175.994 176.600 -0.639 0.000 1.044 119 K CA 1.129 57.059 56.287 -0.595 0.000 0.942 119 K CB 0.095 32.036 32.500 -0.930 0.000 0.727 119 K HN 0.059 nan 8.250 nan 0.000 0.439 120 Y N 1.605 121.798 120.300 -0.178 0.000 2.880 120 Y HA 0.150 4.700 4.550 -0.000 0.000 0.329 120 Y C 0.807 176.541 175.900 -0.276 0.000 1.156 120 Y CA -0.457 57.420 58.100 -0.372 0.000 1.348 120 Y CB 0.073 38.203 38.460 -0.549 0.000 1.280 120 Y HN 0.172 nan 8.280 nan 0.000 0.516 121 T N -3.119 111.374 114.554 -0.102 0.000 3.093 121 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 121 T C 1.420 176.094 174.700 -0.044 0.000 1.170 121 T CA 1.532 63.621 62.100 -0.018 0.000 1.072 121 T CB -0.182 68.690 68.868 0.007 0.000 0.863 121 T HN 0.527 nan 8.240 nan 0.000 0.562 122 S N -2.054 113.595 115.700 -0.085 0.000 2.603 122 S HA 0.301 4.771 4.470 -0.000 0.000 0.232 122 S C -0.242 174.547 174.600 0.316 0.000 1.016 122 S CA -1.061 57.181 58.200 0.069 0.000 0.976 122 S CB -0.011 63.270 63.200 0.134 0.000 0.921 122 S HN 0.482 nan 8.310 nan 0.000 0.516 123 W N 1.786 123.091 121.300 0.009 0.000 2.417 123 W HA 0.637 5.297 4.660 -0.000 0.000 0.317 123 W C -0.690 175.822 176.519 -0.012 0.000 1.121 123 W CA -2.044 55.346 57.345 0.076 0.000 1.208 123 W CB -0.094 29.454 29.460 0.146 0.000 1.253 123 W HN 0.074 nan 8.180 nan 0.000 0.533 124 Y N 0.351 120.882 120.300 0.385 0.000 2.487 124 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 124 Y C 0.410 176.452 175.900 0.237 0.000 1.076 124 Y CA -1.232 57.049 58.100 0.301 0.000 1.115 124 Y CB 1.062 39.666 38.460 0.241 0.000 1.235 124 Y HN -0.062 nan 8.280 nan 0.000 0.468 125 V N 2.684 122.809 119.914 0.351 0.000 2.555 125 V HA 0.626 4.745 4.120 -0.000 0.000 0.286 125 V C 0.160 176.482 176.094 0.379 0.000 1.044 125 V CA 0.037 62.436 62.300 0.166 0.000 1.026 125 V CB 0.190 31.924 31.823 -0.148 0.000 0.981 125 V HN 0.876 nan 8.190 nan 0.000 0.480 126 A N 5.249 128.266 122.820 0.329 0.000 2.599 126 A HA 0.890 5.209 4.320 -0.000 0.000 0.290 126 A C -1.593 176.144 177.584 0.255 0.000 1.101 126 A CA -0.636 51.605 52.037 0.340 0.000 0.674 126 A CB 1.422 20.538 19.000 0.194 0.000 1.277 126 A HN 0.645 nan 8.150 nan 0.000 0.419 127 L N 0.504 121.796 121.223 0.115 0.000 2.408 127 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 127 L C 0.591 177.415 176.870 -0.077 0.000 0.986 127 L CA -0.838 54.017 54.840 0.025 0.000 0.820 127 L CB 1.838 43.899 42.059 0.004 0.000 1.303 127 L HN 1.046 nan 8.230 nan 0.000 0.411 128 K N 0.586 120.911 120.400 -0.125 0.000 2.219 128 K HA 0.526 4.846 4.320 -0.000 0.000 0.258 128 K C 1.059 177.562 176.600 -0.162 0.000 1.008 128 K CA 0.468 56.673 56.287 -0.137 0.000 0.928 128 K CB 0.129 32.532 32.500 -0.161 0.000 0.983 128 K HN 0.772 nan 8.250 nan 0.000 0.484 129 R N 0.519 120.970 120.500 -0.081 0.000 2.293 129 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 129 R C 2.385 178.702 176.300 0.027 0.000 1.091 129 R CA 2.369 58.482 56.100 0.020 0.000 1.004 129 R CB -1.424 28.887 30.300 0.020 0.000 0.865 129 R HN 1.085 nan 8.270 nan 0.000 0.469 130 T N -5.069 109.398 114.554 -0.145 0.000 3.043 130 T HA 0.324 4.673 4.350 -0.000 0.000 0.263 130 T C 1.807 176.227 174.700 -0.466 0.000 1.094 130 T CA 1.292 63.291 62.100 -0.169 0.000 1.127 130 T CB 0.323 69.099 68.868 -0.152 0.000 0.905 130 T HN 1.354 nan 8.240 nan 0.000 0.490 131 G N 0.178 108.409 108.800 -0.948 0.000 2.201 131 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 131 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 131 G C -0.114 174.439 174.900 -0.578 0.000 0.994 131 G CA -0.273 43.975 45.100 -1.419 0.000 0.644 131 G HN 0.599 nan 8.290 nan 0.000 0.508 132 Q N 0.115 119.681 119.800 -0.390 0.000 2.214 132 Q HA 0.568 4.908 4.340 -0.000 0.000 0.251 132 Q C 0.535 176.403 176.000 -0.220 0.000 0.936 132 Q CA -0.801 54.836 55.803 -0.276 0.000 0.894 132 Q CB 0.889 29.436 28.738 -0.318 0.000 1.252 132 Q HN 0.644 nan 8.270 nan 0.000 0.448 133 Y N -1.522 118.726 120.300 -0.087 0.000 2.335 133 Y HA 0.487 5.036 4.550 -0.000 0.000 0.348 133 Y C 0.109 175.974 175.900 -0.057 0.000 1.280 133 Y CA -0.754 57.317 58.100 -0.048 0.000 1.504 133 Y CB -0.013 38.439 38.460 -0.014 0.000 1.366 133 Y HN 0.426 nan 8.280 nan 0.000 0.621 134 K N 2.875 123.411 120.400 0.227 0.000 2.323 134 K HA 0.566 4.886 4.320 -0.000 0.000 0.259 134 K C -0.858 175.846 176.600 0.173 0.000 0.947 134 K CA -0.908 55.435 56.287 0.093 0.000 0.819 134 K CB 0.646 33.160 32.500 0.025 0.000 1.109 134 K HN 0.867 nan 8.250 nan 0.000 0.429 135 L N 2.450 123.721 121.223 0.081 0.000 2.615 135 L HA 0.006 4.346 4.340 -0.000 0.000 0.284 135 L C 2.110 178.859 176.870 -0.201 0.000 1.237 135 L CA 0.486 55.306 54.840 -0.034 0.000 0.905 135 L CB 0.449 42.421 42.059 -0.145 0.000 1.149 135 L HN 1.054 nan 8.230 nan 0.000 0.499 136 G N 1.467 110.095 108.800 -0.288 0.000 2.469 136 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 136 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 136 G C 1.600 175.856 174.900 -1.073 0.000 1.136 136 G CA 0.955 45.850 45.100 -0.343 0.000 0.759 136 G HN 0.780 nan 8.290 nan 0.000 0.562 137 S N 0.125 114.792 115.700 -1.722 0.000 2.440 137 S HA -0.026 4.444 4.470 -0.000 0.000 0.238 137 S C 1.749 176.072 174.600 -0.460 0.000 1.010 137 S CA 1.374 58.757 58.200 -1.362 0.000 0.972 137 S CB -0.092 62.548 63.200 -0.934 0.000 0.774 137 S HN 0.471 nan 8.310 nan 0.000 0.501 138 K N 1.900 122.103 120.400 -0.327 0.000 2.399 138 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 138 K C 0.225 176.797 176.600 -0.047 0.000 1.023 138 K CA 0.178 56.385 56.287 -0.132 0.000 1.127 138 K CB 0.700 33.133 32.500 -0.112 0.000 0.856 138 K HN 0.609 nan 8.250 nan 0.000 0.514 139 T N -2.012 112.540 114.554 -0.003 0.000 2.943 139 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 139 T C 0.328 175.144 174.700 0.193 0.000 1.015 139 T CA -0.873 61.293 62.100 0.110 0.000 1.042 139 T CB 2.181 71.184 68.868 0.225 0.000 1.055 139 T HN 0.098 nan 8.240 nan 0.000 0.500 140 G N 0.617 109.492 108.800 0.125 0.000 2.698 140 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 140 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 140 G C -2.591 172.250 174.900 -0.098 0.000 1.437 140 G CA -1.495 43.674 45.100 0.116 0.000 0.852 140 G HN 0.424 nan 8.290 nan 0.000 0.499 141 P HA -0.105 nan 4.420 nan 0.000 0.216 141 P C 1.954 179.155 177.300 -0.165 0.000 1.154 141 P CA 2.016 64.996 63.100 -0.201 0.000 0.865 141 P CB 0.278 31.981 31.700 0.005 0.000 0.789 142 G N -1.447 107.302 108.800 -0.085 0.000 2.650 142 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 142 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 142 G C 0.689 175.531 174.900 -0.096 0.000 1.136 142 G CA 0.009 45.065 45.100 -0.073 0.000 0.789 142 G HN 0.321 nan 8.290 nan 0.000 0.536 143 Q N -0.590 119.143 119.800 -0.113 0.000 2.540 143 Q HA 0.162 4.502 4.340 -0.000 0.000 0.256 143 Q C 0.993 176.902 176.000 -0.152 0.000 1.084 143 Q CA 0.238 55.973 55.803 -0.113 0.000 0.956 143 Q CB 0.751 29.431 28.738 -0.096 0.000 1.303 143 Q HN 0.255 nan 8.270 nan 0.000 0.509 144 K N 0.162 120.472 120.400 -0.151 0.000 2.354 144 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 144 K C 1.294 177.755 176.600 -0.232 0.000 1.038 144 K CA 0.611 56.776 56.287 -0.204 0.000 1.052 144 K CB 0.276 32.671 32.500 -0.176 0.000 0.861 144 K HN 0.628 nan 8.250 nan 0.000 0.535 145 A N 1.361 124.078 122.820 -0.172 0.000 2.119 145 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 145 A C 1.797 179.280 177.584 -0.169 0.000 1.152 145 A CA 0.628 52.567 52.037 -0.163 0.000 0.708 145 A CB -0.515 18.436 19.000 -0.082 0.000 0.805 145 A HN 0.520 nan 8.150 nan 0.000 0.460 146 I N -3.167 117.324 120.570 -0.132 0.000 3.793 146 I HA 0.318 4.488 4.170 -0.000 0.000 0.315 146 I C -0.333 175.772 176.117 -0.020 0.000 1.275 146 I CA -0.138 61.164 61.300 0.003 0.000 1.214 146 I CB 0.012 37.967 38.000 -0.076 0.000 1.018 146 I HN -0.052 nan 8.210 nan 0.000 0.439 147 L N 2.257 123.316 121.223 -0.274 0.000 2.260 147 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 147 L C -1.067 175.601 176.870 -0.336 0.000 1.057 147 L CA -0.110 54.581 54.840 -0.247 0.000 0.811 147 L CB 0.543 42.295 42.059 -0.512 0.000 1.184 147 L HN 0.060 nan 8.230 nan 0.000 0.429 148 F N 3.563 123.660 119.950 0.244 0.000 2.532 148 F HA 0.480 5.007 4.527 -0.000 0.000 0.321 148 F C -0.257 175.816 175.800 0.456 0.000 1.089 148 F CA -0.755 57.450 58.000 0.342 0.000 0.926 148 F CB 2.068 41.281 39.000 0.356 0.000 1.168 148 F HN 0.193 nan 8.300 nan 0.000 0.459 149 L N 6.405 128.005 121.223 0.628 0.000 2.298 149 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 149 L C -2.455 174.639 176.870 0.375 0.000 1.013 149 L CA -2.429 52.655 54.840 0.408 0.000 0.824 149 L CB 1.173 43.409 42.059 0.294 0.000 1.221 149 L HN 0.216 nan 8.230 nan 0.000 0.418 150 P HA 0.246 nan 4.420 nan 0.000 0.276 150 P C -1.110 176.309 177.300 0.199 0.000 1.230 150 P CA -0.153 63.102 63.100 0.259 0.000 0.776 150 P CB 1.063 32.899 31.700 0.226 0.000 0.888 151 M N 0.900 120.623 119.600 0.205 0.000 2.658 151 M HA 0.296 4.776 4.480 -0.000 0.000 0.295 151 M C 0.562 176.926 176.300 0.107 0.000 1.248 151 M CA -0.929 54.465 55.300 0.156 0.000 0.843 151 M CB 2.411 35.139 32.600 0.213 0.000 1.749 151 M HN 0.264 nan 8.290 nan 0.000 0.464 152 S N 0.821 116.563 115.700 0.069 0.000 2.579 152 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 152 S C 0.402 175.006 174.600 0.006 0.000 1.345 152 S CA -0.151 58.071 58.200 0.037 0.000 1.031 152 S CB 0.859 64.076 63.200 0.028 0.000 0.892 152 S HN 0.738 nan 8.310 nan 0.000 0.529 153 A N 2.883 125.695 122.820 -0.013 0.000 3.105 153 A HA 0.608 4.928 4.320 -0.000 0.000 0.272 153 A C 0.854 178.408 177.584 -0.051 0.000 1.466 153 A CA 0.509 52.517 52.037 -0.048 0.000 1.101 153 A CB -1.924 17.049 19.000 -0.046 0.000 1.065 153 A HN 1.952 nan 8.150 nan 0.000 0.643 154 K N 0.000 120.375 120.400 -0.042 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 154 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543