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 1yec_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.518 176.600 -0.137 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 M N 2.945 122.355 119.600 -0.316 0.000 2.146 2 M HA 0.275 4.755 4.480 -0.000 0.000 0.352 2 M C -0.973 175.097 176.300 -0.382 0.000 1.343 2 M CA 0.443 55.463 55.300 -0.467 0.000 1.115 2 M CB 0.045 31.991 32.600 -1.089 0.000 1.657 2 M HN 0.643 nan 8.290 nan 0.000 0.471 3 Q N 4.238 123.958 119.800 -0.134 0.000 2.359 3 Q HA 0.623 4.963 4.340 -0.000 0.000 0.274 3 Q C -1.730 174.288 176.000 0.031 0.000 1.074 3 Q CA -0.852 54.931 55.803 -0.033 0.000 0.810 3 Q CB 2.890 31.619 28.738 -0.015 0.000 1.342 3 Q HN 0.604 nan 8.270 nan 0.000 0.427 4 L N 2.407 123.668 121.223 0.062 0.000 2.343 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 4 L C -1.008 175.896 176.870 0.058 0.000 0.996 4 L CA -0.249 54.630 54.840 0.066 0.000 0.831 4 L CB 1.842 43.951 42.059 0.083 0.000 1.232 4 L HN 0.513 nan 8.230 nan 0.000 0.413 5 Q N 2.821 122.638 119.800 0.028 0.000 2.333 5 Q HA 0.571 4.911 4.340 -0.000 0.000 0.265 5 Q C -0.970 175.049 176.000 0.031 0.000 0.989 5 Q CA -0.380 55.441 55.803 0.031 0.000 0.842 5 Q CB 2.153 30.898 28.738 0.012 0.000 1.262 5 Q HN 0.460 nan 8.270 nan 0.000 0.451 6 Q N 0.661 120.494 119.800 0.054 0.000 2.215 6 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 6 Q C -0.261 175.779 176.000 0.067 0.000 0.972 6 Q CA -0.732 55.116 55.803 0.074 0.000 0.889 6 Q CB 1.614 30.411 28.738 0.098 0.000 1.281 6 Q HN 0.753 nan 8.270 nan 0.000 0.456 7 S N -0.011 115.739 115.700 0.084 0.000 2.596 7 S HA 0.342 4.811 4.470 -0.000 0.000 0.260 7 S C 0.552 175.183 174.600 0.052 0.000 1.336 7 S CA -0.585 57.655 58.200 0.066 0.000 0.993 7 S CB 0.432 63.681 63.200 0.081 0.000 0.923 7 S HN 0.713 nan 8.310 nan 0.000 0.567 8 G N -0.289 108.530 108.800 0.032 0.000 2.651 8 G HA2 0.493 4.453 3.960 -0.000 0.000 0.260 8 G HA3 0.493 4.453 3.960 -0.000 0.000 0.260 8 G C 0.236 175.145 174.900 0.015 0.000 1.216 8 G CA -0.502 44.607 45.100 0.015 0.000 0.913 8 G HN 1.213 nan 8.290 nan 0.000 0.535 9 A N -0.046 122.773 122.820 -0.001 0.000 2.520 9 A HA 0.422 4.742 4.320 -0.000 0.000 0.235 9 A C 0.381 177.965 177.584 -0.001 0.000 1.065 9 A CA 0.361 52.397 52.037 -0.002 0.000 0.764 9 A CB 0.173 19.158 19.000 -0.025 0.000 1.002 9 A HN 0.555 nan 8.150 nan 0.000 0.502 10 E N 0.901 121.110 120.200 0.015 0.000 2.238 10 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 10 E C -1.357 175.256 176.600 0.022 0.000 0.887 10 E CA -0.571 55.838 56.400 0.016 0.000 0.769 10 E CB 2.218 31.934 29.700 0.026 0.000 1.187 10 E HN 0.589 nan 8.360 nan 0.000 0.416 11 L N 4.374 125.609 121.223 0.020 0.000 2.298 11 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 11 L C -1.570 175.337 176.870 0.060 0.000 1.013 11 L CA -0.737 54.130 54.840 0.045 0.000 0.824 11 L CB 0.573 42.656 42.059 0.041 0.000 1.221 11 L HN 0.250 nan 8.230 nan 0.000 0.418 12 L N 4.975 126.242 121.223 0.074 0.000 2.362 12 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 12 L C 0.016 176.929 176.870 0.071 0.000 1.002 12 L CA -0.747 54.129 54.840 0.060 0.000 0.818 12 L CB 1.639 43.724 42.059 0.044 0.000 1.298 12 L HN 0.574 nan 8.230 nan 0.000 0.420 13 R N 2.015 122.548 120.500 0.056 0.000 2.490 13 R HA 0.365 4.705 4.340 -0.000 0.000 0.280 13 R C -2.241 174.085 176.300 0.042 0.000 1.077 13 R CA -2.288 53.844 56.100 0.053 0.000 1.065 13 R CB -0.087 30.237 30.300 0.041 0.000 1.003 13 R HN 0.280 nan 8.270 nan 0.000 0.470 14 P HA 0.011 nan 4.420 nan 0.000 0.264 14 P C 0.703 178.016 177.300 0.022 0.000 1.183 14 P CA 0.993 64.113 63.100 0.033 0.000 0.763 14 P CB 0.493 32.211 31.700 0.030 0.000 0.807 15 G N 1.229 110.039 108.800 0.018 0.000 2.225 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 15 G C 0.510 175.413 174.900 0.004 0.000 0.988 15 G CA 0.528 45.633 45.100 0.009 0.000 0.625 15 G HN 0.803 nan 8.290 nan 0.000 0.527 16 T N -1.406 113.153 114.554 0.007 0.000 2.867 16 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 16 T C 0.457 175.152 174.700 -0.008 0.000 1.022 16 T CA 0.710 62.810 62.100 -0.001 0.000 0.933 16 T CB 1.808 70.678 68.868 0.004 0.000 1.280 16 T HN 1.723 nan 8.240 nan 0.000 0.566 17 S N -0.989 114.700 115.700 -0.018 0.000 2.632 17 S HA 0.783 5.253 4.470 -0.000 0.000 0.289 17 S C -0.900 173.676 174.600 -0.040 0.000 1.115 17 S CA -0.616 57.564 58.200 -0.034 0.000 0.889 17 S CB 1.403 64.577 63.200 -0.043 0.000 1.116 17 S HN 1.389 nan 8.310 nan 0.000 0.486 18 V N -0.751 119.125 119.914 -0.062 0.000 3.007 18 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 18 V C -0.894 175.146 176.094 -0.090 0.000 1.120 18 V CA -0.991 61.270 62.300 -0.064 0.000 0.980 18 V CB 1.650 33.434 31.823 -0.065 0.000 1.033 18 V HN 1.095 nan 8.190 nan 0.000 0.429 19 K N 2.441 122.802 120.400 -0.064 0.000 2.450 19 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 19 K C -1.382 175.222 176.600 0.007 0.000 0.953 19 K CA -0.610 55.643 56.287 -0.056 0.000 0.844 19 K CB 1.345 33.809 32.500 -0.060 0.000 1.103 19 K HN 0.771 nan 8.250 nan 0.000 0.429 20 L N 2.993 124.202 121.223 -0.023 0.000 2.325 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 20 L C 0.162 177.162 176.870 0.216 0.000 1.054 20 L CA -0.729 54.149 54.840 0.063 0.000 0.804 20 L CB 1.675 43.731 42.059 -0.005 0.000 1.200 20 L HN 0.694 nan 8.230 nan 0.000 0.436 21 S N 0.594 116.441 115.700 0.245 0.000 2.568 21 S HA 0.562 5.032 4.470 -0.000 0.000 0.302 21 S C -0.726 173.975 174.600 0.168 0.000 1.082 21 S CA -0.819 57.474 58.200 0.155 0.000 1.009 21 S CB 1.948 65.191 63.200 0.072 0.000 1.069 21 S HN 0.712 nan 8.310 nan 0.000 0.500 22 c N 3.399 122.036 118.600 0.060 0.000 2.654 22 c HA 0.562 5.132 4.570 -0.000 0.000 0.315 22 c C -0.362 173.683 174.090 -0.075 0.000 1.054 22 c CA -0.604 55.739 56.329 0.025 0.000 1.419 22 c CB -0.594 41.907 42.510 -0.015 0.000 1.889 22 c HN 1.055 nan 8.230 nan 0.000 0.447 23 K N 4.312 124.659 120.400 -0.088 0.000 2.276 23 K HA 0.524 4.844 4.320 -0.000 0.000 0.285 23 K C 0.391 176.929 176.600 -0.104 0.000 1.062 23 K CA 0.236 56.436 56.287 -0.144 0.000 0.918 23 K CB 0.906 33.339 32.500 -0.111 0.000 1.055 23 K HN 0.840 nan 8.250 nan 0.000 0.477 24 T N 0.081 114.533 114.554 -0.170 0.000 2.950 24 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 24 T C -0.423 174.191 174.700 -0.143 0.000 1.035 24 T CA -0.691 61.367 62.100 -0.069 0.000 1.028 24 T CB 1.560 70.478 68.868 0.084 0.000 1.109 24 T HN 0.618 nan 8.240 nan 0.000 0.514 25 S N -1.139 114.522 115.700 -0.064 0.000 2.587 25 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 25 S C 0.645 175.234 174.600 -0.018 0.000 1.154 25 S CA -0.193 57.950 58.200 -0.095 0.000 0.824 25 S CB 0.888 64.042 63.200 -0.077 0.000 1.118 25 S HN 2.427 nan 8.310 nan 0.000 0.462 26 G N -0.096 108.681 108.800 -0.037 0.000 2.176 26 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.253 26 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.253 26 G C -0.263 174.698 174.900 0.101 0.000 0.979 26 G CA 1.057 46.160 45.100 0.006 0.000 0.641 26 G HN 2.223 nan 8.290 nan 0.000 0.530 27 Y N -2.051 118.215 120.300 -0.057 0.000 2.725 27 Y HA 0.705 5.254 4.550 -0.000 0.000 0.333 27 Y C -0.413 175.538 175.900 0.085 0.000 1.242 27 Y CA -2.354 55.737 58.100 -0.015 0.000 1.059 27 Y CB 0.552 38.945 38.460 -0.112 0.000 1.306 27 Y HN 0.131 nan 8.280 nan 0.000 0.454 28 I N 3.844 124.499 120.570 0.140 0.000 2.372 28 I HA 0.035 4.205 4.170 -0.000 0.000 0.298 28 I C 0.855 177.002 176.117 0.050 0.000 1.137 28 I CA 0.185 61.534 61.300 0.081 0.000 1.314 28 I CB -0.089 38.016 38.000 0.175 0.000 1.444 28 I HN 0.736 nan 8.210 nan 0.000 0.541 29 F N 5.269 124.978 119.950 -0.401 0.000 2.087 29 F HA -0.340 4.186 4.527 -0.000 0.000 0.299 29 F C 2.589 178.383 175.800 -0.010 0.000 1.100 29 F CA 2.489 60.297 58.000 -0.320 0.000 1.226 29 F CB -0.339 38.493 39.000 -0.278 0.000 0.983 29 F HN 0.562 nan 8.300 nan 0.000 0.479 30 T N -3.394 111.109 114.554 -0.086 0.000 3.072 30 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 30 T C 1.729 176.314 174.700 -0.190 0.000 1.127 30 T CA 1.068 63.049 62.100 -0.199 0.000 1.107 30 T CB -0.491 68.323 68.868 -0.090 0.000 0.910 30 T HN 0.221 nan 8.240 nan 0.000 0.513 31 S N 0.164 115.808 115.700 -0.092 0.000 2.556 31 S HA 0.345 4.815 4.470 -0.000 0.000 0.216 31 S C -0.706 173.596 174.600 -0.497 0.000 0.970 31 S CA -0.553 57.483 58.200 -0.274 0.000 0.912 31 S CB -0.138 62.880 63.200 -0.305 0.000 0.790 31 S HN 0.612 nan 8.310 nan 0.000 0.504 32 Y N -1.150 119.136 120.300 -0.022 0.000 2.553 32 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 32 Y C -0.809 175.097 175.900 0.009 0.000 1.019 32 Y CA -1.824 56.312 58.100 0.059 0.000 1.032 32 Y CB 0.754 39.302 38.460 0.146 0.000 1.284 32 Y HN 0.108 nan 8.280 nan 0.000 0.466 33 W N 3.216 124.673 121.300 0.262 0.000 2.218 33 W HA 0.541 5.200 4.660 -0.000 0.000 0.326 33 W C -0.481 176.217 176.519 0.299 0.000 1.276 33 W CA -0.031 57.450 57.345 0.226 0.000 1.210 33 W CB 0.468 30.099 29.460 0.285 0.000 1.143 33 W HN 0.161 nan 8.180 nan 0.000 0.563 34 I N 3.752 124.581 120.570 0.431 0.000 2.378 34 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 34 I C 0.067 176.374 176.117 0.316 0.000 0.992 34 I CA -0.845 60.640 61.300 0.309 0.000 1.154 34 I CB 1.072 39.177 38.000 0.175 0.000 1.315 34 I HN 0.382 nan 8.210 nan 0.000 0.448 35 H N 4.182 123.272 119.070 0.034 0.000 2.616 35 H HA 0.337 4.893 4.556 -0.000 0.000 0.353 35 H C -1.519 173.685 175.328 -0.206 0.000 1.170 35 H CA -0.662 55.410 56.048 0.040 0.000 1.212 35 H CB 2.247 32.076 29.762 0.111 0.000 1.653 35 H HN 0.460 nan 8.280 nan 0.000 0.537 36 W N 1.244 122.504 121.300 -0.067 0.000 2.656 36 W HA 0.468 5.128 4.660 0.000 0.000 0.327 36 W C -0.925 175.515 176.519 -0.132 0.000 1.041 36 W CA -0.417 56.894 57.345 -0.057 0.000 1.229 36 W CB 1.662 31.064 29.460 -0.097 0.000 1.397 36 W HN 0.162 nan 8.180 nan 0.000 0.479 37 V N 3.076 123.155 119.914 0.276 0.000 2.823 37 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 37 V C -0.495 175.781 176.094 0.305 0.000 1.072 37 V CA -1.543 60.909 62.300 0.255 0.000 0.937 37 V CB 1.968 34.021 31.823 0.384 0.000 1.013 37 V HN 0.409 nan 8.190 nan 0.000 0.430 38 K N 2.983 123.472 120.400 0.148 0.000 2.270 38 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 38 K C -1.026 175.598 176.600 0.040 0.000 0.936 38 K CA -0.591 55.678 56.287 -0.030 0.000 0.809 38 K CB 1.912 34.362 32.500 -0.083 0.000 1.131 38 K HN 0.778 nan 8.250 nan 0.000 0.427 39 Q N 3.980 123.757 119.800 -0.037 0.000 2.310 39 Q HA 0.319 4.659 4.340 -0.000 0.000 0.270 39 Q C -1.404 174.581 176.000 -0.024 0.000 1.025 39 Q CA -0.718 55.117 55.803 0.052 0.000 0.772 39 Q CB 1.529 30.394 28.738 0.211 0.000 1.253 39 Q HN 0.537 nan 8.270 nan 0.000 0.450 40 R N 1.347 121.856 120.500 0.014 0.000 2.589 40 R HA 0.318 4.658 4.340 -0.000 0.000 0.293 40 R C -0.204 176.117 176.300 0.034 0.000 0.963 40 R CA 0.058 56.167 56.100 0.015 0.000 0.905 40 R CB 1.629 31.949 30.300 0.033 0.000 1.144 40 R HN 0.980 nan 8.270 nan 0.000 0.459 41 S N 0.476 116.198 115.700 0.036 0.000 3.348 41 S HA -0.255 4.215 4.470 -0.000 0.000 0.366 41 S C 0.727 175.353 174.600 0.042 0.000 0.953 41 S CA 0.395 58.620 58.200 0.043 0.000 1.255 41 S CB -2.065 61.162 63.200 0.045 0.000 0.906 41 S HN 1.328 nan 8.310 nan 0.000 0.495 42 G N 1.457 110.283 108.800 0.044 0.000 2.498 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 42 G C -0.207 174.718 174.900 0.042 0.000 1.170 42 G CA 0.079 45.205 45.100 0.043 0.000 0.944 42 G HN 1.734 nan 8.290 nan 0.000 0.567 43 Q N 0.873 120.692 119.800 0.032 0.000 2.257 43 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 43 Q C 0.413 176.434 176.000 0.036 0.000 1.153 43 Q CA 0.357 56.176 55.803 0.027 0.000 0.922 43 Q CB 0.211 28.959 28.738 0.016 0.000 1.242 43 Q HN 2.239 nan 8.270 nan 0.000 0.409 44 G N 4.077 112.904 108.800 0.045 0.000 3.411 44 G HA2 0.232 4.192 3.960 -0.000 0.000 0.241 44 G HA3 0.232 4.192 3.960 -0.000 0.000 0.241 44 G C -0.808 174.138 174.900 0.075 0.000 3.906 44 G CA -0.839 44.295 45.100 0.056 0.000 0.435 44 G HN 0.515 nan 8.290 nan 0.000 0.284 45 L N 0.764 122.036 121.223 0.081 0.000 2.357 45 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 45 L C 0.310 177.265 176.870 0.141 0.000 1.080 45 L CA -0.592 54.314 54.840 0.110 0.000 0.803 45 L CB 1.727 43.843 42.059 0.095 0.000 1.174 45 L HN 0.329 nan 8.230 nan 0.000 0.443 46 E N 1.116 121.419 120.200 0.173 0.000 2.292 46 E HA 0.167 4.516 4.350 -0.000 0.000 0.272 46 E C -1.839 174.893 176.600 0.220 0.000 0.881 46 E CA -0.735 55.800 56.400 0.226 0.000 0.754 46 E CB 2.570 32.442 29.700 0.287 0.000 1.201 46 E HN 0.434 nan 8.360 nan 0.000 0.425 47 W N 4.984 126.337 121.300 0.089 0.000 2.322 47 W HA 0.328 4.987 4.660 -0.000 0.000 0.307 47 W C -0.182 176.352 176.519 0.025 0.000 1.220 47 W CA -0.127 57.244 57.345 0.043 0.000 1.210 47 W CB 0.423 29.884 29.460 0.002 0.000 1.223 47 W HN 0.623 nan 8.180 nan 0.000 0.511 48 I N 4.204 124.275 120.570 -0.832 0.000 2.726 48 I HA 0.365 4.535 4.170 -0.000 0.000 0.243 48 I C 1.054 176.542 176.117 -1.049 0.000 1.082 48 I CA 0.520 61.274 61.300 -0.911 0.000 1.447 48 I CB -0.409 37.126 38.000 -0.775 0.000 1.250 48 I HN 0.477 nan 8.210 nan 0.000 0.453 49 A N 0.601 122.646 122.820 -1.292 0.000 2.540 49 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 49 A C -1.336 175.920 177.584 -0.548 0.000 1.083 49 A CA -0.702 50.714 52.037 -1.035 0.000 0.650 49 A CB 1.213 19.797 19.000 -0.694 0.000 1.292 49 A HN 0.285 nan 8.150 nan 0.000 0.435 50 R N 0.435 120.828 120.500 -0.178 0.000 2.725 50 R HA 0.885 5.225 4.340 -0.000 0.000 0.277 50 R C -0.977 175.499 176.300 0.293 0.000 0.987 50 R CA -0.575 55.538 56.100 0.022 0.000 0.901 50 R CB 1.670 31.784 30.300 -0.310 0.000 1.207 50 R HN 0.962 nan 8.270 nan 0.000 0.463 51 I N 1.092 121.891 120.570 0.382 0.000 4.092 51 I HA 0.581 4.751 4.170 -0.000 0.000 0.245 51 I C -2.378 173.725 176.117 -0.023 0.000 1.044 51 I CA -2.149 59.301 61.300 0.250 0.000 1.433 51 I CB 2.882 40.958 38.000 0.125 0.000 1.312 51 I HN 0.529 nan 8.210 nan 0.000 0.417 52 P HA 0.255 nan 4.420 nan 0.000 0.427 52 P C 0.805 177.945 177.300 -0.267 0.000 1.088 52 P CA 0.449 63.311 63.100 -0.396 0.000 1.694 52 P CB 0.857 32.008 31.700 -0.916 0.000 1.305 53 G N 0.578 109.199 108.800 -0.299 0.000 2.440 53 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 53 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 53 G C 1.318 176.134 174.900 -0.140 0.000 1.154 53 G CA 2.199 47.183 45.100 -0.194 0.000 0.767 53 G HN 0.397 nan 8.290 nan 0.000 0.552 54 T N -4.392 110.061 114.554 -0.169 0.000 2.971 54 T HA 0.417 4.767 4.350 -0.000 0.000 0.252 54 T C 1.844 176.497 174.700 -0.077 0.000 1.022 54 T CA 0.899 62.937 62.100 -0.104 0.000 0.980 54 T CB 0.522 69.334 68.868 -0.093 0.000 1.044 54 T HN 1.428 nan 8.240 nan 0.000 0.501 55 G N 1.385 110.122 108.800 -0.106 0.000 2.176 55 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.253 55 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.253 55 G C 0.204 175.085 174.900 -0.031 0.000 0.979 55 G CA 0.305 45.375 45.100 -0.050 0.000 0.641 55 G HN 0.990 nan 8.290 nan 0.000 0.530 56 S N 0.857 116.525 115.700 -0.055 0.000 2.549 56 S HA 0.568 5.038 4.470 -0.000 0.000 0.286 56 S C 0.661 175.340 174.600 0.131 0.000 1.314 56 S CA 1.328 59.548 58.200 0.034 0.000 1.062 56 S CB 0.543 63.814 63.200 0.118 0.000 0.865 56 S HN 1.631 nan 8.310 nan 0.000 0.498 57 T N 2.632 117.226 114.554 0.067 0.000 2.903 57 T HA 0.658 5.008 4.350 -0.000 0.000 0.299 57 T C -1.555 173.035 174.700 -0.184 0.000 1.093 57 T CA -0.681 61.453 62.100 0.056 0.000 1.002 57 T CB 1.004 69.809 68.868 -0.104 0.000 1.127 57 T HN 0.527 nan 8.240 nan 0.000 0.488 58 Y N 0.396 120.670 120.300 -0.042 0.000 2.373 58 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 58 Y C -1.021 174.829 175.900 -0.084 0.000 0.979 58 Y CA -1.112 57.020 58.100 0.053 0.000 1.080 58 Y CB 1.805 40.334 38.460 0.116 0.000 1.190 58 Y HN 0.696 nan 8.280 nan 0.000 0.446 59 Y N 1.213 121.666 120.300 0.254 0.000 2.468 59 Y HA 0.310 4.860 4.550 0.000 0.000 0.342 59 Y C 0.226 176.295 175.900 0.282 0.000 1.021 59 Y CA -1.319 56.882 58.100 0.168 0.000 1.079 59 Y CB 1.284 39.805 38.460 0.102 0.000 1.226 59 Y HN 0.540 nan 8.280 nan 0.000 0.460 60 N N 1.947 120.915 118.700 0.446 0.000 2.497 60 N HA -0.050 4.690 4.740 -0.000 0.000 0.268 60 N C 0.992 176.730 175.510 0.380 0.000 1.171 60 N CA 0.258 53.608 53.050 0.501 0.000 0.948 60 N CB 1.156 39.992 38.487 0.582 0.000 1.069 60 N HN 0.837 nan 8.380 nan 0.000 0.460 61 E N 3.975 124.330 120.200 0.259 0.000 2.108 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 61 E C 1.005 177.641 176.600 0.061 0.000 1.022 61 E CA 1.930 58.416 56.400 0.144 0.000 0.823 61 E CB 0.047 29.806 29.700 0.098 0.000 0.744 61 E HN 0.674 nan 8.360 nan 0.000 0.456 62 K N -1.119 119.281 120.400 -0.000 0.000 2.173 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 62 K C 1.511 177.850 176.600 -0.435 0.000 1.046 62 K CA 1.484 57.614 56.287 -0.262 0.000 0.929 62 K CB -0.275 31.943 32.500 -0.470 0.000 0.720 62 K HN 0.246 nan 8.250 nan 0.000 0.453 63 F N 0.956 120.945 119.950 0.064 0.000 2.695 63 F HA 0.143 4.670 4.527 0.000 0.000 0.303 63 F C 0.277 176.053 175.800 -0.040 0.000 1.091 63 F CA -0.282 57.740 58.000 0.037 0.000 1.300 63 F CB 0.189 39.234 39.000 0.074 0.000 1.071 63 F HN -0.320 nan 8.300 nan 0.000 0.578 64 K N 0.600 121.021 120.400 0.035 0.000 2.447 64 K HA 0.304 4.623 4.320 -0.000 0.000 0.281 64 K C 1.220 177.746 176.600 -0.123 0.000 1.031 64 K CA 0.916 57.121 56.287 -0.138 0.000 1.019 64 K CB 0.245 32.688 32.500 -0.096 0.000 0.918 64 K HN 0.365 nan 8.250 nan 0.000 0.476 65 G N 2.796 111.488 108.800 -0.180 0.000 2.268 65 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 65 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 65 G C 1.017 175.873 174.900 -0.073 0.000 1.010 65 G CA 0.705 45.735 45.100 -0.116 0.000 0.618 65 G HN 0.604 nan 8.290 nan 0.000 0.516 66 K N 0.946 121.329 120.400 -0.029 0.000 2.141 66 K HA 0.673 4.993 4.320 -0.000 0.000 0.202 66 K C 1.283 177.891 176.600 0.014 0.000 1.045 66 K CA 1.588 57.893 56.287 0.030 0.000 0.971 66 K CB 0.000 32.583 32.500 0.138 0.000 0.795 66 K HN 0.996 nan 8.250 nan 0.000 0.459 67 A N 0.156 122.994 122.820 0.030 0.000 2.337 67 A HA 0.603 4.923 4.320 -0.000 0.000 0.329 67 A C -1.072 176.506 177.584 -0.009 0.000 1.146 67 A CA -0.591 51.438 52.037 -0.013 0.000 0.800 67 A CB 1.586 20.590 19.000 0.007 0.000 1.220 67 A HN 0.199 nan 8.150 nan 0.000 0.472 68 T N 2.871 117.411 114.554 -0.023 0.000 2.881 68 T HA 0.520 4.870 4.350 -0.000 0.000 0.291 68 T C -0.613 174.106 174.700 0.033 0.000 0.990 68 T CA -0.201 61.926 62.100 0.046 0.000 0.976 68 T CB 0.570 69.420 68.868 -0.030 0.000 0.970 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 L N 3.849 125.155 121.223 0.138 0.000 2.309 69 L HA 0.766 5.106 4.340 -0.000 0.000 0.282 69 L C 0.703 177.633 176.870 0.100 0.000 1.036 69 L CA -0.777 54.079 54.840 0.027 0.000 0.806 69 L CB 1.632 43.681 42.059 -0.016 0.000 1.220 69 L HN 0.759 nan 8.230 nan 0.000 0.429 70 T N -0.590 114.052 114.554 0.148 0.000 2.838 70 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 70 T C -0.896 173.986 174.700 0.303 0.000 1.113 70 T CA -0.895 61.318 62.100 0.189 0.000 1.008 70 T CB 2.422 71.380 68.868 0.151 0.000 1.259 70 T HN 0.757 nan 8.240 nan 0.000 0.520 71 A N 0.885 123.885 122.820 0.300 0.000 2.491 71 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 71 A C -1.603 176.198 177.584 0.360 0.000 1.047 71 A CA -0.715 51.551 52.037 0.382 0.000 0.735 71 A CB 1.572 20.756 19.000 0.306 0.000 1.281 71 A HN 0.859 nan 8.150 nan 0.000 0.398 72 D N 2.213 122.834 120.400 0.367 0.000 2.428 72 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 72 D C 0.961 177.376 176.300 0.191 0.000 1.123 72 D CA -0.069 54.081 54.000 0.251 0.000 0.869 72 D CB 0.844 41.797 40.800 0.254 0.000 1.032 72 D HN 0.463 nan 8.370 nan 0.000 0.506 73 K N 1.120 121.660 120.400 0.233 0.000 2.097 73 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 73 K C 1.817 178.460 176.600 0.072 0.000 1.049 73 K CA 1.289 57.717 56.287 0.235 0.000 0.933 73 K CB 0.014 32.622 32.500 0.179 0.000 0.717 73 K HN 0.439 nan 8.250 nan 0.000 0.442 74 S N 0.515 116.241 115.700 0.042 0.000 2.469 74 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 74 S C 1.755 176.328 174.600 -0.045 0.000 0.998 74 S CA 1.291 59.492 58.200 0.003 0.000 0.957 74 S CB -0.128 63.080 63.200 0.013 0.000 0.764 74 S HN 0.294 nan 8.310 nan 0.000 0.514 75 S N -0.737 114.910 115.700 -0.088 0.000 2.733 75 S HA 0.375 4.845 4.470 -0.000 0.000 0.247 75 S C 0.425 174.816 174.600 -0.349 0.000 1.043 75 S CA 0.128 58.236 58.200 -0.154 0.000 1.066 75 S CB -0.090 63.061 63.200 -0.082 0.000 1.045 75 S HN 0.328 nan 8.310 nan 0.000 0.586 76 S N 1.012 116.364 115.700 -0.580 0.000 3.682 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.354 76 S C -0.086 173.656 174.600 -1.429 0.000 1.034 76 S CA 1.025 58.364 58.200 -1.435 0.000 1.084 76 S CB -2.237 60.447 63.200 -0.860 0.000 0.903 76 S HN 0.781 nan 8.310 nan 0.000 0.470 77 T N 1.501 115.520 114.554 -0.893 0.000 2.824 77 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 77 T C 0.133 174.678 174.700 -0.258 0.000 0.993 77 T CA 0.110 61.889 62.100 -0.535 0.000 0.967 77 T CB 1.807 70.381 68.868 -0.490 0.000 0.960 77 T HN 0.555 nan 8.240 nan 0.000 0.441 78 A N 3.067 125.859 122.820 -0.047 0.000 2.306 78 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 78 A C -1.452 176.153 177.584 0.035 0.000 1.146 78 A CA -0.551 51.631 52.037 0.241 0.000 0.827 78 A CB 0.589 19.874 19.000 0.475 0.000 1.178 78 A HN 0.809 nan 8.150 nan 0.000 0.490 79 Y N -0.369 120.119 120.300 0.314 0.000 2.545 79 Y HA 0.667 5.217 4.550 -0.000 0.000 0.348 79 Y C -0.109 175.678 175.900 -0.189 0.000 1.002 79 Y CA -0.663 57.507 58.100 0.117 0.000 1.039 79 Y CB 2.461 40.943 38.460 0.036 0.000 1.271 79 Y HN 0.701 nan 8.280 nan 0.000 0.467 80 M N 2.975 122.373 119.600 -0.336 0.000 2.165 80 M HA 0.398 4.878 4.480 -0.000 0.000 0.283 80 M C -1.610 174.455 176.300 -0.390 0.000 0.978 80 M CA -0.508 54.391 55.300 -0.668 0.000 0.948 80 M CB 1.663 33.324 32.600 -1.565 0.000 1.599 80 M HN 0.858 nan 8.290 nan 0.000 0.450 81 Q N 4.089 123.741 119.800 -0.248 0.000 2.193 81 Q HA 0.862 5.202 4.340 -0.000 0.000 0.246 81 Q C -1.863 174.022 176.000 -0.191 0.000 0.959 81 Q CA -0.516 55.178 55.803 -0.182 0.000 0.904 81 Q CB 1.584 30.250 28.738 -0.121 0.000 1.238 81 Q HN 0.839 nan 8.270 nan 0.000 0.469 82 L N 2.071 123.302 121.223 0.013 0.000 2.643 82 L HA 0.478 4.818 4.340 -0.000 0.000 0.256 82 L C -1.212 175.682 176.870 0.040 0.000 0.931 82 L CA -0.856 54.004 54.840 0.033 0.000 0.895 82 L CB 2.021 44.102 42.059 0.037 0.000 1.430 82 L HN 0.830 nan 8.230 nan 0.000 0.419 83 K N -0.350 120.082 120.400 0.053 0.000 2.430 83 K HA 0.577 4.897 4.320 -0.000 0.000 0.268 83 K C 0.418 177.058 176.600 0.067 0.000 1.043 83 K CA -0.769 55.548 56.287 0.050 0.000 0.899 83 K CB 1.507 34.028 32.500 0.035 0.000 1.472 83 K HN 0.334 nan 8.250 nan 0.000 0.451 84 S N 1.164 116.899 115.700 0.058 0.000 2.407 84 S HA -0.257 4.213 4.470 -0.000 0.000 0.244 84 S C 1.477 176.124 174.600 0.078 0.000 1.077 84 S CA 2.456 60.694 58.200 0.064 0.000 1.159 84 S CB -0.505 62.723 63.200 0.047 0.000 1.045 84 S HN 0.652 nan 8.310 nan 0.000 0.438 85 E N 1.101 121.346 120.200 0.076 0.000 2.333 85 E HA -0.073 4.276 4.350 -0.000 0.000 0.198 85 E C 1.285 177.969 176.600 0.139 0.000 1.007 85 E CA 0.861 57.316 56.400 0.091 0.000 0.845 85 E CB -0.237 29.507 29.700 0.074 0.000 0.766 85 E HN 0.478 nan 8.360 nan 0.000 0.507 86 D N -0.063 120.431 120.400 0.156 0.000 2.347 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 86 D C -0.059 176.395 176.300 0.257 0.000 0.985 86 D CA 0.338 54.481 54.000 0.238 0.000 0.879 86 D CB 0.059 40.973 40.800 0.190 0.000 0.919 86 D HN -0.051 nan 8.370 nan 0.000 0.526 87 S N 0.617 116.418 115.700 0.168 0.000 2.481 87 S HA 0.471 4.940 4.470 -0.000 0.000 0.282 87 S C 0.284 174.940 174.600 0.092 0.000 1.243 87 S CA -0.270 58.017 58.200 0.146 0.000 1.078 87 S CB 0.875 64.145 63.200 0.118 0.000 0.916 87 S HN 0.353 nan 8.310 nan 0.000 0.495 88 A N 3.349 126.201 122.820 0.054 0.000 2.456 88 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 88 A C -1.504 175.945 177.584 -0.226 0.000 1.057 88 A CA -0.708 51.246 52.037 -0.138 0.000 0.623 88 A CB 0.567 19.375 19.000 -0.321 0.000 1.338 88 A HN 0.502 nan 8.150 nan 0.000 0.464 89 V N 0.763 120.478 119.914 -0.331 0.000 2.427 89 V HA 0.540 4.659 4.120 -0.000 0.000 0.286 89 V C -1.262 174.498 176.094 -0.557 0.000 1.034 89 V CA -0.164 61.931 62.300 -0.343 0.000 0.893 89 V CB 0.902 32.523 31.823 -0.336 0.000 0.982 89 V HN 0.659 nan 8.190 nan 0.000 0.452 90 Y N 4.192 124.387 120.300 -0.175 0.000 2.352 90 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 90 Y C -0.325 175.523 175.900 -0.086 0.000 0.992 90 Y CA -0.590 57.512 58.100 0.003 0.000 1.100 90 Y CB 1.556 40.116 38.460 0.166 0.000 1.192 90 Y HN 0.493 nan 8.280 nan 0.000 0.458 91 F N 2.065 122.218 119.950 0.339 0.000 2.522 91 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 91 F C -0.045 175.738 175.800 -0.029 0.000 1.077 91 F CA -1.158 56.981 58.000 0.232 0.000 0.944 91 F CB 1.298 40.537 39.000 0.400 0.000 1.175 91 F HN 0.532 nan 8.300 nan 0.000 0.468 92 c N 0.201 118.713 118.600 -0.147 0.000 2.454 92 c HA 0.944 5.514 4.570 -0.000 0.000 0.336 92 c C -0.204 173.670 174.090 -0.359 0.000 1.189 92 c CA -0.683 55.200 56.329 -0.744 0.000 1.877 92 c CB 1.108 42.856 42.510 -1.269 0.000 2.348 92 c HN 0.944 nan 8.230 nan 0.000 0.508 93 T N 0.975 115.251 114.554 -0.463 0.000 3.041 93 T HA 0.399 4.749 4.350 -0.000 0.000 0.321 93 T C -0.956 173.578 174.700 -0.276 0.000 1.184 93 T CA -0.351 61.415 62.100 -0.558 0.000 1.050 93 T CB 1.031 69.008 68.868 -1.485 0.000 1.159 93 T HN 0.961 nan 8.240 nan 0.000 0.469 94 R N 4.498 124.885 120.500 -0.189 0.000 2.891 94 R HA 0.101 4.441 4.340 -0.000 0.000 0.248 94 R C 1.429 177.668 176.300 -0.102 0.000 1.439 94 R CA -0.535 55.521 56.100 -0.074 0.000 1.288 94 R CB -0.214 29.938 30.300 -0.248 0.000 1.212 94 R HN 0.845 nan 8.270 nan 0.000 0.605 95 W N 4.463 125.589 121.300 -0.291 0.000 2.308 95 W HA -0.247 4.413 4.660 0.000 0.000 0.301 95 W C 0.748 177.169 176.519 -0.163 0.000 1.220 95 W CA 2.233 59.353 57.345 -0.375 0.000 1.240 95 W CB 0.185 29.238 29.460 -0.678 0.000 1.142 95 W HN 0.777 nan 8.180 nan 0.000 0.521 96 G N -0.387 108.371 108.800 -0.070 0.000 2.194 96 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.236 96 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.236 96 G C -0.069 174.827 174.900 -0.007 0.000 0.987 96 G CA 0.034 45.064 45.100 -0.117 0.000 0.635 96 G HN 0.288 nan 8.290 nan 0.000 0.520 97 F N 3.132 123.030 119.950 -0.086 0.000 2.504 97 F HA 0.578 5.105 4.527 -0.000 0.000 0.369 97 F C 0.258 176.138 175.800 0.134 0.000 1.082 97 F CA -1.482 56.531 58.000 0.022 0.000 1.216 97 F CB 0.383 39.482 39.000 0.165 0.000 1.108 97 F HN 0.016 nan 8.300 nan 0.000 0.554 98 I N 9.057 129.316 120.570 -0.518 0.000 2.337 98 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 98 I C -2.028 173.588 176.117 -0.836 0.000 1.041 98 I CA -2.443 58.605 61.300 -0.420 0.000 1.199 98 I CB 0.890 38.768 38.000 -0.203 0.000 1.370 98 I HN 0.434 nan 8.210 nan 0.000 0.470 99 P HA -0.084 nan 4.420 nan 0.000 0.303 99 P C 0.794 177.922 177.300 -0.286 0.000 1.438 99 P CA 0.457 63.222 63.100 -0.557 0.000 0.737 99 P CB -0.164 31.439 31.700 -0.163 0.000 1.402 100 M N 1.554 121.045 119.600 -0.182 0.000 2.240 100 M HA -0.051 4.429 4.480 -0.000 0.000 0.346 100 M C 0.295 176.348 176.300 -0.412 0.000 1.236 100 M CA 0.505 55.618 55.300 -0.313 0.000 0.986 100 M CB 0.327 32.714 32.600 -0.354 0.000 1.786 100 M HN -0.028 nan 8.290 nan 0.000 0.457 101 D N 4.880 125.012 120.400 -0.446 0.000 2.308 101 D HA 0.152 4.792 4.640 -0.000 0.000 0.251 101 D C -1.558 174.515 176.300 -0.379 0.000 1.127 101 D CA 0.046 53.833 54.000 -0.356 0.000 0.876 101 D CB 0.386 41.051 40.800 -0.225 0.000 1.176 101 D HN 0.491 nan 8.370 nan 0.000 0.446 102 Y N 0.621 120.842 120.300 -0.132 0.000 2.376 102 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 102 Y C -0.603 175.279 175.900 -0.030 0.000 0.965 102 Y CA -0.927 57.168 58.100 -0.009 0.000 1.078 102 Y CB 1.554 39.953 38.460 -0.103 0.000 1.193 102 Y HN 0.349 nan 8.280 nan 0.000 0.452 103 W N 1.043 122.406 121.300 0.105 0.000 2.706 103 W HA 0.707 5.367 4.660 -0.000 0.000 0.346 103 W C 0.369 176.951 176.519 0.105 0.000 1.071 103 W CA -1.134 56.256 57.345 0.075 0.000 1.206 103 W CB 1.328 30.790 29.460 0.004 0.000 1.413 103 W HN 0.679 nan 8.180 nan 0.000 0.542 104 G N 0.942 109.953 108.800 0.352 0.000 2.580 104 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 104 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 104 G C 0.589 175.702 174.900 0.354 0.000 1.212 104 G CA -0.419 44.834 45.100 0.255 0.000 0.939 104 G HN 0.522 nan 8.290 nan 0.000 0.513 105 Q N -0.215 119.729 119.800 0.239 0.000 2.435 105 Q HA 0.229 4.569 4.340 -0.000 0.000 0.207 105 Q C 0.796 176.921 176.000 0.207 0.000 0.956 105 Q CA 0.961 56.903 55.803 0.231 0.000 0.917 105 Q CB -0.224 28.590 28.738 0.128 0.000 0.997 105 Q HN 1.801 nan 8.270 nan 0.000 0.497 106 G N 0.161 109.020 108.800 0.099 0.000 2.712 106 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 106 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 106 G C -0.968 173.854 174.900 -0.130 0.000 1.181 106 G CA -0.299 44.614 45.100 -0.312 0.000 0.762 106 G HN 0.175 nan 8.290 nan 0.000 0.641 107 T N 2.808 117.303 114.554 -0.097 0.000 2.840 107 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 107 T C 0.243 174.972 174.700 0.048 0.000 0.991 107 T CA -0.583 61.536 62.100 0.032 0.000 0.964 107 T CB 1.475 70.424 68.868 0.135 0.000 0.954 107 T HN 0.720 nan 8.240 nan 0.000 0.438 108 L N 5.012 126.247 121.223 0.019 0.000 2.290 108 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 108 L C -0.921 175.999 176.870 0.084 0.000 1.078 108 L CA -0.386 54.471 54.840 0.028 0.000 0.815 108 L CB 0.724 42.777 42.059 -0.010 0.000 1.162 108 L HN 0.383 nan 8.230 nan 0.000 0.435 109 V N 4.174 124.176 119.914 0.148 0.000 2.417 109 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 109 V C 0.048 176.219 176.094 0.129 0.000 1.024 109 V CA -0.450 61.941 62.300 0.153 0.000 0.861 109 V CB 2.012 33.980 31.823 0.241 0.000 0.985 109 V HN 0.789 nan 8.190 nan 0.000 0.436 110 T N 4.502 119.114 114.554 0.098 0.000 2.772 110 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 110 T C -0.297 174.481 174.700 0.129 0.000 0.994 110 T CA -0.304 61.864 62.100 0.114 0.000 0.951 110 T CB 1.367 70.287 68.868 0.086 0.000 0.933 110 T HN 0.326 nan 8.240 nan 0.000 0.447 111 V N 3.719 123.714 119.914 0.136 0.000 2.334 111 V HA 0.667 4.787 4.120 -0.000 0.000 0.267 111 V C 0.239 176.416 176.094 0.138 0.000 1.040 111 V CA -0.199 62.174 62.300 0.121 0.000 0.866 111 V CB 0.757 32.641 31.823 0.102 0.000 1.019 111 V HN 0.900 nan 8.190 nan 0.000 0.468 112 S N 2.711 118.504 115.700 0.155 0.000 2.565 112 S HA 0.444 4.913 4.470 -0.000 0.000 0.269 112 S C 0.530 175.202 174.600 0.120 0.000 1.153 112 S CA 0.132 58.425 58.200 0.154 0.000 0.835 112 S CB 2.221 65.594 63.200 0.288 0.000 1.122 112 S HN 0.849 nan 8.310 nan 0.000 0.462 113 S N 1.506 117.238 115.700 0.053 0.000 2.539 113 S HA 0.521 4.991 4.470 -0.000 0.000 0.221 113 S C 0.663 175.257 174.600 -0.009 0.000 0.987 113 S CA 0.192 58.411 58.200 0.032 0.000 0.929 113 S CB 0.065 63.271 63.200 0.010 0.000 0.832 113 S HN 1.065 nan 8.310 nan 0.000 0.492 114 A N 2.711 125.481 122.820 -0.084 0.000 2.462 114 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 114 A C 0.459 177.978 177.584 -0.109 0.000 1.076 114 A CA -0.591 51.280 52.037 -0.276 0.000 0.773 114 A CB 0.064 18.576 19.000 -0.812 0.000 1.010 114 A HN 0.705 nan 8.150 nan 0.000 0.493 115 K N 1.369 121.721 120.400 -0.080 0.000 2.237 115 K HA 0.349 4.669 4.320 -0.000 0.000 0.270 115 K C -0.511 176.228 176.600 0.231 0.000 1.015 115 K CA -0.200 56.131 56.287 0.074 0.000 0.949 115 K CB 0.364 32.888 32.500 0.039 0.000 0.976 115 K HN 0.410 nan 8.250 nan 0.000 0.472 116 T N 2.886 117.607 114.554 0.277 0.000 2.853 116 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 116 T C -0.535 174.331 174.700 0.277 0.000 0.978 116 T CA 0.031 62.333 62.100 0.335 0.000 1.152 116 T CB 0.376 69.371 68.868 0.212 0.000 0.914 116 T HN 0.612 nan 8.240 nan 0.000 0.539 117 T N 2.747 117.510 114.554 0.349 0.000 2.886 117 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 117 T C 0.010 174.864 174.700 0.255 0.000 1.012 117 T CA -0.724 61.524 62.100 0.246 0.000 0.982 117 T CB 1.598 70.582 68.868 0.193 0.000 1.018 117 T HN 0.704 nan 8.240 nan 0.000 0.451 118 A N 4.800 127.728 122.820 0.180 0.000 2.388 118 A HA 0.692 5.012 4.320 -0.000 0.000 0.257 118 A C -2.129 175.473 177.584 0.030 0.000 1.095 118 A CA -1.316 50.801 52.037 0.133 0.000 0.791 118 A CB -0.168 18.898 19.000 0.110 0.000 1.029 118 A HN 0.563 nan 8.150 nan 0.000 0.489 119 P HA 0.292 nan 4.420 nan 0.000 0.276 119 P C -0.636 176.598 177.300 -0.110 0.000 1.252 119 P CA -0.313 62.748 63.100 -0.065 0.000 0.802 119 P CB 1.180 32.748 31.700 -0.221 0.000 1.035 120 S N 0.167 115.767 115.700 -0.166 0.000 2.449 120 S HA 0.377 4.847 4.470 -0.000 0.000 0.310 120 S C -0.177 174.071 174.600 -0.586 0.000 1.096 120 S CA -0.615 57.362 58.200 -0.372 0.000 1.095 120 S CB 0.853 63.815 63.200 -0.397 0.000 1.007 120 S HN 0.187 nan 8.310 nan 0.000 0.474 121 V N 4.606 124.202 119.914 -0.531 0.000 2.394 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 121 V C -1.296 174.548 176.094 -0.417 0.000 1.031 121 V CA -0.576 61.483 62.300 -0.400 0.000 0.881 121 V CB 0.339 32.028 31.823 -0.223 0.000 0.982 121 V HN 0.764 nan 8.190 nan 0.000 0.451 122 Y N 5.999 126.304 120.300 0.010 0.000 2.350 122 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 122 Y C -2.194 173.725 175.900 0.032 0.000 0.961 122 Y CA -3.308 54.806 58.100 0.023 0.000 1.100 122 Y CB 1.983 40.461 38.460 0.030 0.000 1.179 122 Y HN 0.433 nan 8.280 nan 0.000 0.454 123 P HA 0.254 nan 4.420 nan 0.000 0.280 123 P C -0.919 176.463 177.300 0.136 0.000 1.244 123 P CA -0.153 63.038 63.100 0.152 0.000 0.784 123 P CB 1.500 33.285 31.700 0.141 0.000 0.913 124 L N 2.594 123.887 121.223 0.117 0.000 2.337 124 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 124 L C 0.620 177.491 176.870 0.002 0.000 1.018 124 L CA -0.778 54.104 54.840 0.069 0.000 0.876 124 L CB 1.189 43.294 42.059 0.076 0.000 1.236 124 L HN 0.355 nan 8.230 nan 0.000 0.436 125 A N 5.086 127.912 122.820 0.010 0.000 2.304 125 A HA 0.828 5.148 4.320 -0.000 0.000 0.301 125 A C -2.207 175.369 177.584 -0.014 0.000 1.132 125 A CA -1.179 50.836 52.037 -0.038 0.000 0.819 125 A CB 0.258 19.336 19.000 0.129 0.000 1.094 125 A HN 0.445 nan 8.150 nan 0.000 0.492 126 P HA 0.312 nan 4.420 nan 0.000 0.277 126 P C 0.017 177.359 177.300 0.068 0.000 1.240 126 P CA -0.132 62.974 63.100 0.009 0.000 0.798 126 P CB 1.843 33.538 31.700 -0.009 0.000 0.979 127 V N 1.143 121.085 119.914 0.048 0.000 3.161 127 V HA 0.028 4.148 4.120 -0.000 0.000 0.228 127 V C 1.142 177.259 176.094 0.038 0.000 1.415 127 V CA 0.915 63.246 62.300 0.051 0.000 1.285 127 V CB 0.289 32.136 31.823 0.040 0.000 1.100 127 V HN 0.682 nan 8.190 nan 0.000 0.478 128 C N 0.155 119.470 119.300 0.025 0.000 3.730 128 C HA 0.437 4.897 4.460 -0.000 0.000 0.397 128 C C 2.057 177.054 174.990 0.012 0.000 1.468 128 C CA 0.257 59.286 59.018 0.018 0.000 1.931 128 C CB -0.085 27.661 27.740 0.011 0.000 2.773 128 C HN 0.579 nan 8.230 nan 0.000 0.692 129 G N 1.877 110.682 108.800 0.007 0.000 3.279 129 G HA2 0.075 4.035 3.960 -0.000 0.000 0.230 129 G HA3 0.075 4.035 3.960 -0.000 0.000 0.230 129 G C 0.672 175.567 174.900 -0.009 0.000 1.230 129 G CA 0.739 45.835 45.100 -0.006 0.000 0.891 129 G HN 0.714 nan 8.290 nan 0.000 0.518 130 D N -0.796 119.612 120.400 0.013 0.000 2.162 130 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 130 D C 1.245 177.559 176.300 0.024 0.000 0.967 130 D CA 1.088 55.106 54.000 0.031 0.000 0.840 130 D CB -0.686 40.148 40.800 0.058 0.000 0.972 130 D HN 0.044 nan 8.370 nan 0.000 0.482 131 T N -0.069 114.495 114.554 0.017 0.000 4.194 131 T HA -0.217 4.133 4.350 -0.000 0.000 0.339 131 T C 0.337 175.050 174.700 0.022 0.000 0.757 131 T CA 0.685 62.794 62.100 0.015 0.000 1.931 131 T CB -2.645 66.228 68.868 0.008 0.000 1.886 131 T HN 0.594 nan 8.240 nan 0.000 0.878 132 T N -1.381 113.189 114.554 0.028 0.000 1.910 132 T HA -0.127 4.223 4.350 -0.000 0.000 0.770 132 T C 1.179 175.902 174.700 0.038 0.000 1.001 132 T CA 0.870 62.988 62.100 0.030 0.000 4.054 132 T CB -1.146 67.735 68.868 0.022 0.000 2.311 132 T HN 1.411 nan 8.240 nan 0.000 0.396 133 G N -1.107 107.713 108.800 0.032 0.000 2.509 133 G HA2 0.483 4.443 3.960 -0.000 0.000 0.269 133 G HA3 0.483 4.443 3.960 -0.000 0.000 0.269 133 G C 0.863 175.780 174.900 0.030 0.000 1.416 133 G CA 0.895 46.016 45.100 0.035 0.000 1.052 133 G HN 1.949 nan 8.290 nan 0.000 0.542 134 S N -2.382 113.335 115.700 0.027 0.000 4.083 134 S HA -0.260 4.210 4.470 -0.000 0.000 0.252 134 S C 0.670 175.285 174.600 0.024 0.000 1.833 134 S CA 2.287 60.499 58.200 0.021 0.000 4.169 134 S CB -1.910 61.299 63.200 0.016 0.000 0.304 134 S HN 2.442 nan 8.310 nan 0.000 0.456 135 S N 1.453 117.166 115.700 0.023 0.000 2.536 135 S HA 0.807 5.277 4.470 -0.000 0.000 0.287 135 S C -0.750 173.862 174.600 0.020 0.000 1.101 135 S CA 0.173 58.383 58.200 0.018 0.000 0.950 135 S CB 1.922 65.123 63.200 0.003 0.000 1.056 135 S HN 1.629 nan 8.310 nan 0.000 0.481 136 V N 2.224 122.149 119.914 0.019 0.000 2.769 136 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 136 V C -0.298 175.750 176.094 -0.076 0.000 1.061 136 V CA 0.088 62.391 62.300 0.005 0.000 0.931 136 V CB 2.062 33.934 31.823 0.083 0.000 1.010 136 V HN 1.296 nan 8.190 nan 0.000 0.433 137 T N 6.721 121.214 114.554 -0.102 0.000 2.829 137 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 137 T C -1.035 173.529 174.700 -0.226 0.000 0.999 137 T CA -0.676 61.332 62.100 -0.154 0.000 0.983 137 T CB 1.147 69.970 68.868 -0.075 0.000 0.968 137 T HN 0.505 nan 8.240 nan 0.000 0.446 138 L N 2.770 123.797 121.223 -0.327 0.000 2.304 138 L HA 0.965 5.305 4.340 -0.000 0.000 0.268 138 L C 0.932 177.714 176.870 -0.146 0.000 1.010 138 L CA -0.594 54.042 54.840 -0.340 0.000 0.813 138 L CB 1.233 42.964 42.059 -0.547 0.000 1.315 138 L HN 1.057 nan 8.230 nan 0.000 0.445 139 G N -1.122 107.703 108.800 0.042 0.000 2.708 139 G HA2 0.551 4.511 3.960 -0.000 0.000 0.289 139 G HA3 0.551 4.511 3.960 -0.000 0.000 0.289 139 G C -2.032 173.099 174.900 0.385 0.000 1.416 139 G CA -0.344 44.905 45.100 0.248 0.000 0.829 139 G HN 0.621 nan 8.290 nan 0.000 0.480 140 c N 0.442 119.252 118.600 0.350 0.000 2.516 140 c HA 0.682 5.251 4.570 -0.000 0.000 0.338 140 c C -1.144 173.026 174.090 0.133 0.000 1.132 140 c CA -0.697 55.735 56.329 0.171 0.000 1.310 140 c CB 0.276 42.751 42.510 -0.058 0.000 1.898 140 c HN 0.802 nan 8.230 nan 0.000 0.452 141 L N 7.265 128.562 121.223 0.124 0.000 2.280 141 L HA 0.729 5.069 4.340 -0.000 0.000 0.287 141 L C -0.672 176.237 176.870 0.064 0.000 1.023 141 L CA 0.088 55.010 54.840 0.136 0.000 0.819 141 L CB 1.463 43.647 42.059 0.208 0.000 1.212 141 L HN 0.513 nan 8.230 nan 0.000 0.420 142 V N 5.974 125.921 119.914 0.055 0.000 2.311 142 V HA 0.514 4.634 4.120 -0.000 0.000 0.275 142 V C -0.090 176.091 176.094 0.146 0.000 1.022 142 V CA -0.621 61.684 62.300 0.007 0.000 0.830 142 V CB 0.751 32.547 31.823 -0.044 0.000 1.012 142 V HN 0.834 nan 8.190 nan 0.000 0.452 143 K N 2.609 123.068 120.400 0.098 0.000 2.443 143 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 143 K C 0.382 177.067 176.600 0.142 0.000 0.972 143 K CA -0.280 56.104 56.287 0.162 0.000 0.833 143 K CB 2.198 34.796 32.500 0.164 0.000 1.317 143 K HN 0.964 nan 8.250 nan 0.000 0.441 144 G N 1.424 110.284 108.800 0.100 0.000 2.256 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.272 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.272 144 G C -0.737 174.226 174.900 0.105 0.000 1.076 144 G CA 0.848 45.986 45.100 0.065 0.000 0.882 144 G HN 0.790 nan 8.290 nan 0.000 0.497 145 Y N -2.185 118.139 120.300 0.040 0.000 2.587 145 Y HA 0.889 5.439 4.550 -0.000 0.000 0.337 145 Y C -0.543 175.499 175.900 0.238 0.000 1.065 145 Y CA -3.117 54.972 58.100 -0.018 0.000 1.126 145 Y CB 1.581 39.828 38.460 -0.355 0.000 1.279 145 Y HN 0.466 nan 8.280 nan 0.000 0.489 146 F N 3.268 123.365 119.950 0.245 0.000 2.654 146 F HA 0.619 5.146 4.527 -0.000 0.000 0.314 146 F C -3.073 172.997 175.800 0.450 0.000 1.116 146 F CA -1.908 56.287 58.000 0.325 0.000 1.017 146 F CB 2.376 41.465 39.000 0.148 0.000 1.285 146 F HN 0.473 nan 8.300 nan 0.000 0.448 147 P HA 0.282 nan 4.420 nan 0.000 0.314 147 P C -1.049 176.223 177.300 -0.047 0.000 1.306 147 P CA -0.301 62.311 63.100 -0.813 0.000 0.782 147 P CB 1.410 32.533 31.700 -0.962 0.000 1.337 148 E N 0.211 120.268 120.200 -0.238 0.000 2.374 148 E HA 0.278 4.628 4.350 -0.000 0.000 0.260 148 E C -1.749 174.802 176.600 -0.082 0.000 1.101 148 E CA -1.075 55.224 56.400 -0.169 0.000 0.907 148 E CB -0.005 29.446 29.700 -0.415 0.000 1.014 148 E HN 0.415 nan 8.360 nan 0.000 0.427 149 P HA 0.366 nan 4.420 nan 0.000 0.288 149 P C -0.969 176.323 177.300 -0.013 0.000 1.297 149 P CA -0.606 62.470 63.100 -0.040 0.000 0.864 149 P CB 1.526 33.191 31.700 -0.059 0.000 1.237 150 V N -0.663 119.183 119.914 -0.114 0.000 2.914 150 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 150 V C -0.652 175.350 176.094 -0.153 0.000 1.084 150 V CA -0.376 61.794 62.300 -0.217 0.000 0.963 150 V CB 2.384 33.828 31.823 -0.632 0.000 1.025 150 V HN 0.632 nan 8.190 nan 0.000 0.432 151 T N 6.259 120.729 114.554 -0.141 0.000 2.792 151 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 151 T C -0.589 174.024 174.700 -0.144 0.000 0.990 151 T CA -0.065 61.966 62.100 -0.114 0.000 0.960 151 T CB 1.108 69.923 68.868 -0.088 0.000 0.939 151 T HN 0.579 nan 8.240 nan 0.000 0.439 161 S N -0.429 115.301 115.700 0.050 0.000 3.521 161 S HA -0.171 4.299 4.470 -0.000 0.000 0.328 161 S C 1.282 175.898 174.600 0.027 0.000 1.165 161 S CA 1.929 60.141 58.200 0.020 0.000 0.941 161 S CB -1.305 61.906 63.200 0.017 0.000 0.951 161 S HN 1.110 nan 8.310 nan 0.000 0.539 162 G N -0.965 107.866 108.800 0.051 0.000 2.213 162 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.236 162 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.236 162 G C 0.883 175.816 174.900 0.055 0.000 0.991 162 G CA 0.707 45.836 45.100 0.049 0.000 0.629 162 G HN 0.786 nan 8.290 nan 0.000 0.517 163 S N -0.617 115.119 115.700 0.060 0.000 2.368 163 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 163 S C 1.001 175.632 174.600 0.052 0.000 1.030 163 S CA 1.301 59.532 58.200 0.050 0.000 0.999 163 S CB -0.033 63.198 63.200 0.052 0.000 0.844 163 S HN 0.749 nan 8.310 nan 0.000 0.459 164 L N 2.460 123.733 121.223 0.083 0.000 2.288 164 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 164 L C 0.745 177.653 176.870 0.063 0.000 1.072 164 L CA -0.064 54.812 54.840 0.060 0.000 0.862 164 L CB 0.402 42.503 42.059 0.069 0.000 1.245 164 L HN 0.115 nan 8.230 nan 0.000 0.432 165 S N 0.163 115.874 115.700 0.018 0.000 2.524 165 S HA 0.269 4.739 4.470 -0.000 0.000 0.222 165 S C 0.743 175.315 174.600 -0.047 0.000 1.040 165 S CA -0.245 57.959 58.200 0.008 0.000 0.915 165 S CB 0.050 63.255 63.200 0.009 0.000 0.831 165 S HN 0.492 nan 8.310 nan 0.000 0.492 166 S N 1.663 117.324 115.700 -0.065 0.000 2.562 166 S HA 0.691 5.161 4.470 -0.000 0.000 0.275 166 S C 0.655 175.165 174.600 -0.149 0.000 1.281 166 S CA 0.136 58.278 58.200 -0.097 0.000 1.045 166 S CB 0.722 63.881 63.200 -0.069 0.000 0.962 166 S HN 1.132 nan 8.310 nan 0.000 0.503 170 H N 1.215 120.236 119.070 -0.083 0.000 2.906 170 H HA 0.642 5.198 4.556 -0.000 0.000 0.324 170 H C -0.563 174.567 175.328 -0.330 0.000 0.973 170 H CA -0.361 55.526 56.048 -0.269 0.000 1.321 170 H CB 1.928 31.488 29.762 -0.336 0.000 1.535 170 H HN 0.595 nan 8.280 nan 0.000 0.518 171 T N 4.496 118.918 114.554 -0.219 0.000 2.770 171 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 171 T C -0.364 174.177 174.700 -0.266 0.000 0.988 171 T CA -0.641 61.391 62.100 -0.112 0.000 0.957 171 T CB 0.188 69.060 68.868 0.007 0.000 0.930 171 T HN 0.214 nan 8.240 nan 0.000 0.443 172 F N 3.370 123.385 119.950 0.107 0.000 2.375 172 F HA 0.424 4.950 4.527 -0.000 0.000 0.333 172 F C -1.831 174.014 175.800 0.075 0.000 1.104 172 F CA -2.660 55.390 58.000 0.083 0.000 1.149 172 F CB 0.051 39.096 39.000 0.075 0.000 1.190 172 F HN 0.313 nan 8.300 nan 0.000 0.533 173 P HA 0.133 nan 4.420 nan 0.000 0.268 173 P C -0.796 176.607 177.300 0.172 0.000 1.204 173 P CA -0.171 63.016 63.100 0.146 0.000 0.768 173 P CB 0.488 32.262 31.700 0.123 0.000 0.842 174 A N 3.248 126.154 122.820 0.143 0.000 2.462 174 A HA 0.326 4.646 4.320 -0.000 0.000 0.243 174 A C -0.107 177.618 177.584 0.236 0.000 1.076 174 A CA 0.054 52.201 52.037 0.183 0.000 0.773 174 A CB 0.032 19.090 19.000 0.098 0.000 1.010 174 A HN 0.393 nan 8.150 nan 0.000 0.493 175 V N 3.598 123.664 119.914 0.252 0.000 2.495 175 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 175 V C 0.004 176.187 176.094 0.148 0.000 1.031 175 V CA -0.594 61.823 62.300 0.196 0.000 0.871 175 V CB 1.609 33.495 31.823 0.104 0.000 0.988 175 V HN 0.828 nan 8.190 nan 0.000 0.432 176 L N 4.567 125.799 121.223 0.014 0.000 2.292 176 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 176 L C -0.517 176.246 176.870 -0.177 0.000 1.065 176 L CA -0.010 54.639 54.840 -0.318 0.000 0.806 176 L CB 1.232 43.010 42.059 -0.467 0.000 1.175 176 L HN 0.719 nan 8.230 nan 0.000 0.431 177 Q N 3.378 123.062 119.800 -0.193 0.000 2.280 177 Q HA 0.308 4.648 4.340 -0.000 0.000 0.259 177 Q C -0.774 175.145 176.000 -0.135 0.000 0.964 177 Q CA -0.454 55.275 55.803 -0.122 0.000 0.844 177 Q CB 2.328 31.024 28.738 -0.070 0.000 1.334 177 Q HN 0.951 nan 8.270 nan 0.000 0.423 182 L N 0.685 121.757 121.223 -0.252 0.000 2.409 182 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 182 L C -1.054 175.634 176.870 -0.303 0.000 0.992 182 L CA -0.921 53.813 54.840 -0.177 0.000 0.817 182 L CB 1.956 43.961 42.059 -0.091 0.000 1.350 182 L HN -0.205 nan 8.230 nan 0.000 0.411 183 Y N -0.061 120.028 120.300 -0.352 0.000 2.403 183 Y HA 0.598 5.148 4.550 -0.000 0.000 0.323 183 Y C 0.316 175.960 175.900 -0.427 0.000 1.226 183 Y CA -0.363 57.442 58.100 -0.491 0.000 1.235 183 Y CB 2.169 40.079 38.460 -0.918 0.000 1.248 183 Y HN 0.369 nan 8.280 nan 0.000 0.489 184 T N 3.430 118.008 114.554 0.040 0.000 2.916 184 T HA 0.619 4.969 4.350 -0.000 0.000 0.298 184 T C -1.639 173.191 174.700 0.217 0.000 1.031 184 T CA -0.650 61.531 62.100 0.135 0.000 0.993 184 T CB 1.272 70.195 68.868 0.091 0.000 1.045 184 T HN 0.540 nan 8.240 nan 0.000 0.454 185 L N 2.489 123.872 121.223 0.267 0.000 2.434 185 L HA 0.876 5.216 4.340 -0.000 0.000 0.260 185 L C -0.995 175.995 176.870 0.199 0.000 0.983 185 L CA -0.331 54.655 54.840 0.243 0.000 0.820 185 L CB 2.053 44.272 42.059 0.268 0.000 1.361 185 L HN 0.820 nan 8.230 nan 0.000 0.410 186 S N 1.592 117.437 115.700 0.242 0.000 2.588 186 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 186 S C -1.050 173.811 174.600 0.436 0.000 1.130 186 S CA -0.644 57.711 58.200 0.258 0.000 0.855 186 S CB 1.813 65.109 63.200 0.161 0.000 1.116 186 S HN 0.757 nan 8.310 nan 0.000 0.472 187 S N 0.664 116.609 115.700 0.409 0.000 2.540 187 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 187 S C -0.950 173.974 174.600 0.540 0.000 1.123 187 S CA -0.352 58.143 58.200 0.492 0.000 0.907 187 S CB 1.404 64.861 63.200 0.427 0.000 1.081 187 S HN 1.528 nan 8.310 nan 0.000 0.476 188 S N 2.148 118.121 115.700 0.455 0.000 2.536 188 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 188 S C -1.039 173.539 174.600 -0.036 0.000 1.083 188 S CA -0.754 57.590 58.200 0.240 0.000 0.995 188 S CB 1.585 64.957 63.200 0.287 0.000 1.058 188 S HN 1.024 nan 8.310 nan 0.000 0.488 189 V N 1.885 121.587 119.914 -0.353 0.000 2.686 189 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 189 V C -1.023 174.842 176.094 -0.381 0.000 1.065 189 V CA -0.146 61.806 62.300 -0.579 0.000 0.894 189 V CB 2.178 33.213 31.823 -1.313 0.000 1.004 189 V HN 1.142 nan 8.190 nan 0.000 0.424 190 T N 6.470 120.872 114.554 -0.253 0.000 2.771 190 T HA 0.698 5.048 4.350 -0.000 0.000 0.281 190 T C -0.298 174.313 174.700 -0.148 0.000 0.982 190 T CA -0.276 61.727 62.100 -0.161 0.000 0.978 190 T CB 1.324 70.148 68.868 -0.073 0.000 0.930 190 T HN 1.019 nan 8.240 nan 0.000 0.447 191 V N 0.416 120.261 119.914 -0.115 0.000 3.156 191 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 191 V C 0.260 176.349 176.094 -0.007 0.000 1.208 191 V CA -1.255 61.010 62.300 -0.060 0.000 1.063 191 V CB 1.400 33.197 31.823 -0.044 0.000 1.098 191 V HN 0.882 nan 8.190 nan 0.000 0.452 192 T N -1.590 112.974 114.554 0.018 0.000 2.899 192 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 192 T C 1.036 175.776 174.700 0.067 0.000 1.004 192 T CA 0.340 62.459 62.100 0.032 0.000 1.043 192 T CB 1.102 69.984 68.868 0.023 0.000 1.013 192 T HN 0.817 nan 8.240 nan 0.000 0.518 193 S N 1.157 116.895 115.700 0.064 0.000 2.442 193 S HA -0.026 4.444 4.470 -0.000 0.000 0.236 193 S C 1.279 175.919 174.600 0.067 0.000 1.007 193 S CA 0.494 58.744 58.200 0.083 0.000 0.965 193 S CB -0.404 62.831 63.200 0.058 0.000 0.773 193 S HN 0.789 nan 8.310 nan 0.000 0.504 197 W N 4.560 125.852 121.300 -0.013 0.000 2.438 197 W HA 0.682 5.342 4.660 -0.000 0.000 0.324 197 W C -2.995 173.524 176.519 -0.001 0.000 1.119 197 W CA -1.791 55.551 57.345 -0.006 0.000 1.221 197 W CB 1.178 30.630 29.460 -0.013 0.000 1.253 197 W HN 0.066 nan 8.180 nan 0.000 0.555 201 Q N 2.568 122.355 119.800 -0.022 0.000 2.342 201 Q HA 0.812 5.152 4.340 -0.000 0.000 0.267 201 Q C -0.474 175.593 176.000 0.111 0.000 1.038 201 Q CA -0.650 55.175 55.803 0.037 0.000 0.832 201 Q CB 1.148 29.919 28.738 0.054 0.000 1.323 201 Q HN 0.264 nan 8.270 nan 0.000 0.448 202 S N 2.669 118.439 115.700 0.118 0.000 2.564 202 S HA 0.521 4.991 4.470 -0.000 0.000 0.278 202 S C 0.014 174.760 174.600 0.244 0.000 1.333 202 S CA -0.615 57.704 58.200 0.198 0.000 1.048 202 S CB 0.234 63.519 63.200 0.141 0.000 0.900 202 S HN 0.591 nan 8.310 nan 0.000 0.505 203 I N 2.658 123.423 120.570 0.326 0.000 2.436 203 I HA 0.431 4.600 4.170 -0.000 0.000 0.289 203 I C 0.317 176.628 176.117 0.322 0.000 1.010 203 I CA -0.182 61.289 61.300 0.285 0.000 1.098 203 I CB 1.189 39.292 38.000 0.171 0.000 1.266 203 I HN 0.749 nan 8.210 nan 0.000 0.434 207 N N 3.618 122.092 118.700 -0.377 0.000 2.417 207 N HA 0.726 5.466 4.740 -0.000 0.000 0.274 207 N C -1.045 174.321 175.510 -0.239 0.000 0.987 207 N CA -0.595 52.319 53.050 -0.227 0.000 0.912 207 N CB 2.006 40.403 38.487 -0.150 0.000 1.177 207 N HN 0.473 nan 8.380 nan 0.000 0.490 208 V N 0.847 120.646 119.914 -0.192 0.000 2.656 208 V HA 0.873 4.993 4.120 -0.000 0.000 0.307 208 V C -0.574 175.438 176.094 -0.138 0.000 1.051 208 V CA -0.809 61.378 62.300 -0.187 0.000 0.893 208 V CB 1.585 33.280 31.823 -0.213 0.000 0.999 208 V HN 0.798 nan 8.190 nan 0.000 0.426 209 A N 2.471 125.215 122.820 -0.127 0.000 2.393 209 A HA 0.748 5.068 4.320 -0.000 0.000 0.306 209 A C -0.954 176.598 177.584 -0.054 0.000 1.050 209 A CA -0.489 51.499 52.037 -0.081 0.000 0.724 209 A CB 1.213 20.169 19.000 -0.074 0.000 1.248 209 A HN 1.006 nan 8.150 nan 0.000 0.424 210 H N 5.166 124.145 119.070 -0.152 0.000 2.791 210 H HA 0.264 4.820 4.556 -0.000 0.000 0.272 210 H C -2.066 173.208 175.328 -0.091 0.000 1.188 210 H CA -2.021 53.932 56.048 -0.158 0.000 1.436 210 H CB 1.784 31.445 29.762 -0.168 0.000 1.467 210 H HN 0.468 nan 8.280 nan 0.000 0.500 211 P HA -0.213 nan 4.420 nan 0.000 0.215 211 P C 1.430 178.563 177.300 -0.279 0.000 1.157 211 P CA 1.733 64.712 63.100 -0.202 0.000 0.874 211 P CB 0.145 31.758 31.700 -0.145 0.000 0.790 212 A N 0.424 122.964 122.820 -0.466 0.000 2.032 212 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 212 A C 2.102 179.531 177.584 -0.259 0.000 1.165 212 A CA 2.534 54.347 52.037 -0.373 0.000 0.645 212 A CB -1.282 17.472 19.000 -0.411 0.000 0.807 212 A HN 0.462 nan 8.150 nan 0.000 0.453 213 S N -2.958 112.564 115.700 -0.297 0.000 2.730 213 S HA 0.353 4.822 4.470 -0.000 0.000 0.244 213 S C 0.442 175.029 174.600 -0.022 0.000 1.022 213 S CA 0.644 58.819 58.200 -0.040 0.000 1.014 213 S CB -0.122 63.172 63.200 0.156 0.000 0.963 213 S HN 0.673 nan 8.310 nan 0.000 0.540 214 S N 1.509 117.165 115.700 -0.073 0.000 3.559 214 S HA -0.131 4.339 4.470 -0.000 0.000 0.369 214 S C 0.046 174.639 174.600 -0.013 0.000 0.987 214 S CA 0.972 59.147 58.200 -0.043 0.000 1.187 214 S CB -2.018 61.164 63.200 -0.030 0.000 0.914 214 S HN 0.786 nan 8.310 nan 0.000 0.480 215 T N 1.779 116.337 114.554 0.007 0.000 2.795 215 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 215 T C -0.068 174.625 174.700 -0.012 0.000 0.980 215 T CA -0.578 61.532 62.100 0.017 0.000 1.012 215 T CB 1.492 70.395 68.868 0.059 0.000 0.936 215 T HN 0.228 nan 8.240 nan 0.000 0.457 216 K N 2.585 122.970 120.400 -0.026 0.000 2.578 216 K HA 0.649 4.969 4.320 -0.000 0.000 0.250 216 K C -1.761 174.810 176.600 -0.047 0.000 0.955 216 K CA -0.779 55.482 56.287 -0.043 0.000 0.825 216 K CB 1.403 33.881 32.500 -0.037 0.000 1.151 216 K HN 0.427 nan 8.250 nan 0.000 0.432 217 V N 2.846 122.719 119.914 -0.068 0.000 2.841 217 V HA 0.635 4.754 4.120 -0.000 0.000 0.310 217 V C -1.861 174.183 176.094 -0.084 0.000 1.090 217 V CA -0.512 61.748 62.300 -0.068 0.000 0.930 217 V CB 2.221 33.999 31.823 -0.075 0.000 1.014 217 V HN 0.890 nan 8.190 nan 0.000 0.425 218 D N 5.355 125.717 120.400 -0.062 0.000 2.391 218 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 218 D C -0.977 175.299 176.300 -0.040 0.000 1.069 218 D CA -0.526 53.436 54.000 -0.063 0.000 0.831 218 D CB 1.556 42.335 40.800 -0.035 0.000 1.204 218 D HN 0.283 nan 8.370 nan 0.000 0.503 219 K N 1.995 122.363 120.400 -0.052 0.000 2.358 219 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 219 K C -0.655 175.971 176.600 0.044 0.000 0.956 219 K CA -0.704 55.581 56.287 -0.004 0.000 0.834 219 K CB 1.997 34.488 32.500 -0.015 0.000 1.102 219 K HN 0.323 nan 8.250 nan 0.000 0.431 220 K N 4.000 124.451 120.400 0.085 0.000 2.258 220 K HA 0.229 4.549 4.320 -0.000 0.000 0.284 220 K C 0.019 176.731 176.600 0.186 0.000 1.051 220 K CA -0.588 55.783 56.287 0.141 0.000 0.923 220 K CB 0.554 33.129 32.500 0.124 0.000 1.046 220 K HN 0.373 nan 8.250 nan 0.000 0.474 221 I N 5.465 126.186 120.570 0.252 0.000 2.293 221 I HA 0.070 4.240 4.170 -0.000 0.000 0.299 221 I C 0.432 176.822 176.117 0.456 0.000 1.153 221 I CA 0.219 61.680 61.300 0.269 0.000 1.302 221 I CB -0.328 37.750 38.000 0.130 0.000 1.460 221 I HN 0.555 nan 8.210 nan 0.000 0.552 222 E N 6.814 127.219 120.200 0.342 0.000 2.313 222 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 222 E C -1.951 174.890 176.600 0.402 0.000 1.038 222 E CA -1.454 55.138 56.400 0.320 0.000 0.863 222 E CB 0.875 30.678 29.700 0.172 0.000 1.060 222 E HN 0.300 nan 8.360 nan 0.000 0.402 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.280 63.100 0.301 0.000 0.800 223 P CB 0.000 31.669 31.700 -0.052 0.000 0.726