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 2ewd_1_B DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXDDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.304 176.300 0.007 0.000 1.140 17 M CA 0.000 55.304 55.300 0.007 0.000 0.988 17 M CB 0.000 32.606 32.600 0.009 0.000 1.302 18 I N 3.001 123.575 120.570 0.007 0.000 2.371 18 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 18 I C -0.344 175.780 176.117 0.012 0.000 1.028 18 I CA 0.161 61.465 61.300 0.007 0.000 1.345 18 I CB 0.816 38.820 38.000 0.006 0.000 1.407 18 I HN 0.498 nan 8.210 nan 0.000 0.501 19 E N 6.118 126.326 120.200 0.015 0.000 2.238 19 E HA 0.422 4.772 4.350 -0.000 0.000 0.267 19 E C -0.300 176.313 176.600 0.022 0.000 0.887 19 E CA -0.936 55.476 56.400 0.020 0.000 0.769 19 E CB 1.931 31.646 29.700 0.025 0.000 1.187 19 E HN 0.355 nan 8.360 nan 0.000 0.416 20 R N 1.514 122.029 120.500 0.025 0.000 2.623 20 R HA 0.107 4.447 4.340 -0.000 0.000 0.271 20 R C 0.231 176.552 176.300 0.035 0.000 1.043 20 R CA -0.091 56.025 56.100 0.027 0.000 1.083 20 R CB 0.450 30.767 30.300 0.028 0.000 0.974 20 R HN 0.109 nan 8.270 nan 0.000 0.436 21 R N 1.737 122.260 120.500 0.037 0.000 2.643 21 R HA 0.094 4.434 4.340 -0.000 0.000 0.270 21 R C -0.183 176.151 176.300 0.057 0.000 1.061 21 R CA 0.479 56.609 56.100 0.051 0.000 1.107 21 R CB 0.489 30.818 30.300 0.050 0.000 0.999 21 R HN 0.429 nan 8.270 nan 0.000 0.460 22 K N 2.806 123.249 120.400 0.071 0.000 2.507 22 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 22 K C -1.283 175.361 176.600 0.073 0.000 0.943 22 K CA -0.411 55.915 56.287 0.065 0.000 0.794 22 K CB 1.061 33.597 32.500 0.060 0.000 1.188 22 K HN 0.462 nan 8.250 nan 0.000 0.428 23 I N 3.169 123.777 120.570 0.062 0.000 2.436 23 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 23 I C -0.474 175.667 176.117 0.041 0.000 1.010 23 I CA -0.941 60.392 61.300 0.056 0.000 1.098 23 I CB 2.037 40.071 38.000 0.057 0.000 1.266 23 I HN 0.692 nan 8.210 nan 0.000 0.434 24 A N 6.445 129.283 122.820 0.029 0.000 2.292 24 A HA 0.737 5.057 4.320 -0.000 0.000 0.319 24 A C -0.638 176.952 177.584 0.009 0.000 1.206 24 A CA -0.460 51.593 52.037 0.027 0.000 0.835 24 A CB 1.050 20.064 19.000 0.024 0.000 1.164 24 A HN 0.452 nan 8.150 nan 0.000 0.505 25 V N 4.826 124.757 119.914 0.027 0.000 2.313 25 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 25 V C -0.498 175.627 176.094 0.052 0.000 1.017 25 V CA -0.451 61.861 62.300 0.019 0.000 0.823 25 V CB 0.969 32.807 31.823 0.025 0.000 1.010 25 V HN 0.685 nan 8.190 nan 0.000 0.443 26 I N 4.427 125.012 120.570 0.025 0.000 2.291 26 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 26 I C 0.842 177.013 176.117 0.089 0.000 1.064 26 I CA 0.135 61.475 61.300 0.068 0.000 1.269 26 I CB 0.249 38.238 38.000 -0.019 0.000 1.418 26 I HN 0.866 nan 8.210 nan 0.000 0.485 27 G N 4.192 113.080 108.800 0.146 0.000 3.448 27 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.685 27 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.685 27 G C -0.195 174.718 174.900 0.022 0.000 1.151 27 G CA -0.827 44.316 45.100 0.071 0.000 1.023 27 G HN 0.518 nan 8.290 nan 0.000 0.499 28 S N 1.519 117.213 115.700 -0.009 0.000 2.484 28 S HA 0.557 5.027 4.470 -0.000 0.000 0.242 28 S C 1.383 175.944 174.600 -0.064 0.000 1.158 28 S CA 0.265 58.443 58.200 -0.037 0.000 1.162 28 S CB 0.717 63.884 63.200 -0.054 0.000 0.850 28 S HN 1.303 nan 8.310 nan 0.000 0.477 29 G N 1.072 109.831 108.800 -0.068 0.000 2.783 29 G HA2 0.149 4.109 3.960 -0.000 0.000 0.182 29 G HA3 0.149 4.109 3.960 -0.000 0.000 0.182 29 G C 0.839 175.650 174.900 -0.149 0.000 1.516 29 G CA -0.125 44.911 45.100 -0.106 0.000 1.079 29 G HN 0.243 nan 8.290 nan 0.000 0.573 30 Q N -0.735 118.927 119.800 -0.231 0.000 2.030 30 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 30 Q C 2.672 178.573 176.000 -0.165 0.000 0.986 30 Q CA 1.326 56.893 55.803 -0.394 0.000 0.843 30 Q CB -0.320 27.969 28.738 -0.749 0.000 0.904 30 Q HN 0.572 nan 8.270 nan 0.000 0.420 31 I N 0.031 120.563 120.570 -0.064 0.000 2.233 31 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 31 I C 2.410 178.534 176.117 0.012 0.000 1.093 31 I CA 0.973 62.288 61.300 0.024 0.000 1.380 31 I CB -0.737 37.277 38.000 0.024 0.000 1.067 31 I HN 0.219 nan 8.210 nan 0.000 0.413 32 G N 0.862 109.654 108.800 -0.013 0.000 2.469 32 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 32 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 32 G C 1.093 175.996 174.900 0.004 0.000 1.150 32 G CA 0.736 45.834 45.100 -0.004 0.000 0.763 32 G HN 0.485 nan 8.290 nan 0.000 0.561 36 I N 1.778 122.415 120.570 0.112 0.000 2.179 36 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 36 I C 2.371 178.550 176.117 0.103 0.000 1.088 36 I CA 1.616 62.972 61.300 0.093 0.000 1.357 36 I CB -0.151 37.881 38.000 0.053 0.000 1.051 36 I HN 0.133 nan 8.210 nan 0.000 0.409 37 A N 0.092 122.971 122.820 0.098 0.000 1.933 37 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 37 A C 2.293 179.974 177.584 0.162 0.000 1.175 37 A CA 1.506 53.602 52.037 0.098 0.000 0.628 37 A CB -0.956 18.082 19.000 0.063 0.000 0.814 37 A HN 0.496 nan 8.150 nan 0.000 0.444 38 Y N 0.652 120.971 120.300 0.032 0.000 2.145 38 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 38 Y C 2.055 177.982 175.900 0.044 0.000 1.145 38 Y CA 1.331 59.455 58.100 0.040 0.000 1.148 38 Y CB -0.192 38.304 38.460 0.059 0.000 0.981 38 Y HN 0.240 nan 8.280 nan 0.000 0.507 39 I N -1.105 119.543 120.570 0.129 0.000 2.286 39 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 39 I C 2.520 178.644 176.117 0.011 0.000 1.104 39 I CA 0.970 62.272 61.300 0.004 0.000 1.397 39 I CB -1.570 36.459 38.000 0.048 0.000 1.072 39 I HN 0.083 nan 8.210 nan 0.000 0.417 40 V N 1.478 121.422 119.914 0.049 0.000 2.287 40 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 40 V C 2.688 178.801 176.094 0.032 0.000 1.053 40 V CA 2.196 64.522 62.300 0.042 0.000 1.027 40 V CB -1.448 30.408 31.823 0.054 0.000 0.646 40 V HN 0.513 nan 8.190 nan 0.000 0.447 41 G N -0.631 108.196 108.800 0.044 0.000 2.421 41 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 41 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 41 G C 1.621 176.525 174.900 0.006 0.000 1.171 41 G CA 1.063 46.186 45.100 0.038 0.000 0.775 41 G HN 0.499 nan 8.290 nan 0.000 0.543 42 K N 0.280 120.657 120.400 -0.038 0.000 2.074 42 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 42 K C 1.538 178.110 176.600 -0.048 0.000 1.048 42 K CA 1.794 58.031 56.287 -0.084 0.000 0.926 42 K CB -0.135 32.247 32.500 -0.196 0.000 0.713 42 K HN 0.140 nan 8.250 nan 0.000 0.444 43 D N 0.300 120.681 120.400 -0.032 0.000 2.349 43 D HA -0.078 4.562 4.640 -0.000 0.000 0.224 43 D C 0.143 176.442 176.300 -0.003 0.000 1.029 43 D CA 0.412 54.402 54.000 -0.017 0.000 0.879 43 D CB -0.338 40.458 40.800 -0.007 0.000 0.906 43 D HN 0.331 nan 8.370 nan 0.000 0.528 44 N N 0.026 118.728 118.700 0.004 0.000 2.721 44 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 44 N C 0.764 176.284 175.510 0.017 0.000 1.072 44 N CA 0.120 53.178 53.050 0.012 0.000 0.710 44 N CB -1.190 37.302 38.487 0.009 0.000 0.993 44 N HN 0.186 nan 8.380 nan 0.000 0.547 45 L N -1.220 120.016 121.223 0.022 0.000 2.156 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.208 45 L C 0.909 177.801 176.870 0.037 0.000 1.095 45 L CA 2.081 56.938 54.840 0.029 0.000 0.770 45 L CB -0.287 41.794 42.059 0.037 0.000 0.914 45 L HN 0.454 nan 8.230 nan 0.000 0.439 46 A N -2.358 120.486 122.820 0.039 0.000 2.515 46 A HA 0.497 4.817 4.320 -0.000 0.000 0.292 46 A C -1.321 176.288 177.584 0.041 0.000 1.065 46 A CA -0.731 51.332 52.037 0.043 0.000 0.641 46 A CB -0.035 18.999 19.000 0.058 0.000 1.306 46 A HN 0.027 nan 8.150 nan 0.000 0.441 50 V N 5.199 125.135 119.914 0.037 0.000 2.378 50 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 50 V C -0.255 175.869 176.094 0.051 0.000 1.016 50 V CA -0.415 61.908 62.300 0.039 0.000 0.840 50 V CB 1.648 33.500 31.823 0.048 0.000 0.994 50 V HN 0.671 nan 8.190 nan 0.000 0.431 51 L N 5.820 127.064 121.223 0.035 0.000 2.255 51 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 51 L C -0.591 176.304 176.870 0.041 0.000 1.046 51 L CA -0.160 54.700 54.840 0.033 0.000 0.816 51 L CB 0.819 42.874 42.059 -0.006 0.000 1.197 51 L HN 0.590 nan 8.230 nan 0.000 0.427 52 F N 4.238 124.132 119.950 -0.094 0.000 2.443 52 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 52 F C -0.240 175.475 175.800 -0.142 0.000 1.104 52 F CA -0.115 57.795 58.000 -0.149 0.000 1.013 52 F CB 1.085 39.961 39.000 -0.207 0.000 1.136 52 F HN 0.397 nan 8.300 nan 0.000 0.470 53 D N 4.825 124.812 120.400 -0.688 0.000 2.623 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 53 D C 0.376 176.303 176.300 -0.621 0.000 1.241 53 D CA -0.340 53.418 54.000 -0.403 0.000 0.788 53 D CB 1.929 42.611 40.800 -0.196 0.000 1.413 53 D HN 0.655 nan 8.370 nan 0.000 0.429 54 I N -0.879 119.508 120.570 -0.305 0.000 3.228 54 I HA 0.362 4.532 4.170 -0.000 0.000 0.279 54 I C 0.979 176.991 176.117 -0.175 0.000 1.221 54 I CA -0.075 61.080 61.300 -0.242 0.000 1.458 54 I CB 0.070 38.030 38.000 -0.067 0.000 1.105 54 I HN 0.177 nan 8.210 nan 0.000 0.445 55 A N 2.774 125.507 122.820 -0.145 0.000 2.488 55 A HA 0.080 4.400 4.320 -0.000 0.000 0.249 55 A C 0.421 177.928 177.584 -0.128 0.000 1.083 55 A CA -0.067 51.905 52.037 -0.109 0.000 0.768 55 A CB 0.032 18.979 19.000 -0.089 0.000 1.017 55 A HN 0.478 nan 8.150 nan 0.000 0.496 56 E N 1.550 121.689 120.200 -0.102 0.000 2.360 56 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 56 E C 1.355 177.901 176.600 -0.090 0.000 1.022 56 E CA 1.063 57.402 56.400 -0.100 0.000 0.887 56 E CB 0.563 30.216 29.700 -0.077 0.000 0.990 56 E HN 1.325 nan 8.360 nan 0.000 0.426 57 G N 5.344 114.087 108.800 -0.095 0.000 2.609 57 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.235 57 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.235 57 G C 1.131 175.980 174.900 -0.086 0.000 1.177 57 G CA 0.406 45.457 45.100 -0.081 0.000 0.707 57 G HN 0.561 nan 8.290 nan 0.000 0.513 58 I N 2.707 123.221 120.570 -0.092 0.000 2.118 58 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 58 I C 0.626 176.685 176.117 -0.097 0.000 1.070 58 I CA 2.467 63.712 61.300 -0.092 0.000 1.327 58 I CB -2.444 35.500 38.000 -0.093 0.000 1.034 58 I HN 0.285 nan 8.210 nan 0.000 0.405 59 P HA -0.125 nan 4.420 nan 0.000 0.221 59 P C 1.508 178.751 177.300 -0.095 0.000 1.150 59 P CA 1.351 64.388 63.100 -0.106 0.000 0.800 59 P CB 0.012 31.630 31.700 -0.136 0.000 0.787 60 Q N 0.077 119.818 119.800 -0.098 0.000 2.083 60 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 60 Q C 2.559 178.511 176.000 -0.082 0.000 0.969 60 Q CA 1.903 57.655 55.803 -0.084 0.000 0.838 60 Q CB -1.588 27.103 28.738 -0.079 0.000 0.900 60 Q HN 0.247 nan 8.270 nan 0.000 0.436 61 G N 1.028 109.780 108.800 -0.080 0.000 2.421 61 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 61 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 61 G C 1.239 176.081 174.900 -0.097 0.000 1.171 61 G CA 0.786 45.839 45.100 -0.079 0.000 0.775 61 G HN 0.237 nan 8.290 nan 0.000 0.543 62 K N 0.594 120.937 120.400 -0.096 0.000 2.097 62 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 62 K C 2.929 179.466 176.600 -0.106 0.000 1.050 62 K CA 0.895 57.120 56.287 -0.104 0.000 0.938 62 K CB -0.192 32.251 32.500 -0.095 0.000 0.718 62 K HN 0.266 nan 8.250 nan 0.000 0.442 63 A N 1.495 124.260 122.820 -0.091 0.000 1.933 63 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 63 A C 2.123 179.631 177.584 -0.127 0.000 1.175 63 A CA 1.192 53.181 52.037 -0.081 0.000 0.628 63 A CB -0.567 18.397 19.000 -0.061 0.000 0.814 63 A HN 0.138 nan 8.150 nan 0.000 0.444 64 L N -0.657 120.468 121.223 -0.163 0.000 2.056 64 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 64 L C 2.475 179.007 176.870 -0.563 0.000 1.078 64 L CA 1.618 56.288 54.840 -0.283 0.000 0.749 64 L CB -0.531 41.411 42.059 -0.195 0.000 0.901 64 L HN 0.406 nan 8.230 nan 0.000 0.433 65 D N 0.681 120.862 120.400 -0.365 0.000 2.097 65 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 65 D C 2.166 178.341 176.300 -0.208 0.000 0.989 65 D CA 1.488 55.303 54.000 -0.308 0.000 0.827 65 D CB -0.033 40.679 40.800 -0.146 0.000 0.966 65 D HN 0.254 nan 8.370 nan 0.000 0.456 66 I N 0.081 120.572 120.570 -0.133 0.000 2.226 66 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 66 I C 2.348 178.474 176.117 0.015 0.000 1.100 66 I CA 1.179 62.479 61.300 -0.000 0.000 1.374 66 I CB -0.402 37.620 38.000 0.036 0.000 1.057 66 I HN 0.041 nan 8.210 nan 0.000 0.413 67 T N -0.544 113.966 114.554 -0.074 0.000 2.699 67 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 67 T C 1.649 176.391 174.700 0.069 0.000 1.036 67 T CA 1.711 63.798 62.100 -0.021 0.000 1.147 67 T CB -0.572 68.261 68.868 -0.058 0.000 0.862 67 T HN 0.521 nan 8.240 nan 0.000 0.446 68 H N 0.694 119.789 119.070 0.041 0.000 2.456 68 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 68 H C 2.567 177.929 175.328 0.056 0.000 1.079 68 H CA 1.131 57.203 56.048 0.040 0.000 1.322 68 H CB 0.013 29.794 29.762 0.031 0.000 1.388 68 H HN 0.415 nan 8.280 nan 0.000 0.538 69 S N 0.093 115.905 115.700 0.186 0.000 2.527 69 S HA -0.046 4.424 4.470 -0.000 0.000 0.222 69 S C 1.961 176.633 174.600 0.119 0.000 0.985 69 S CA 0.140 58.441 58.200 0.168 0.000 0.921 69 S CB 0.064 63.416 63.200 0.254 0.000 0.772 69 S HN 0.184 nan 8.310 nan 0.000 0.529 70 M N 1.506 121.168 119.600 0.104 0.000 2.108 70 M HA 0.015 4.495 4.480 -0.000 0.000 0.261 70 M C 2.309 178.641 176.300 0.053 0.000 1.066 70 M CA 1.064 56.406 55.300 0.069 0.000 1.107 70 M CB -1.528 31.108 32.600 0.061 0.000 1.356 70 M HN 0.422 nan 8.290 nan 0.000 0.406 71 V N 0.587 120.537 119.914 0.060 0.000 2.667 71 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 71 V C 1.829 177.946 176.094 0.037 0.000 1.065 71 V CA 0.952 63.278 62.300 0.043 0.000 1.083 71 V CB -0.305 31.543 31.823 0.042 0.000 0.692 71 V HN 0.437 nan 8.190 nan 0.000 0.468 72 M N 0.650 120.278 119.600 0.048 0.000 2.804 72 M HA 0.129 4.609 4.480 -0.000 0.000 0.208 72 M C 1.006 177.320 176.300 0.024 0.000 1.109 72 M CA 1.008 56.332 55.300 0.039 0.000 1.029 72 M CB -0.454 32.179 32.600 0.056 0.000 1.806 72 M HN 0.442 nan 8.290 nan 0.000 0.491 73 G N -0.983 107.823 108.800 0.011 0.000 5.364 73 G HA2 0.133 4.093 3.960 -0.000 0.000 0.220 73 G HA3 0.133 4.093 3.960 -0.000 0.000 0.220 73 G C -0.522 174.384 174.900 0.010 0.000 0.838 73 G CA -0.359 44.747 45.100 0.010 0.000 0.727 73 G HN 0.305 nan 8.290 nan 0.000 0.303 74 S N -0.072 115.636 115.700 0.014 0.000 2.549 74 S HA 0.599 5.069 4.470 -0.000 0.000 0.297 74 S C 1.260 175.873 174.600 0.022 0.000 1.115 74 S CA 0.438 58.647 58.200 0.015 0.000 1.059 74 S CB 1.528 64.736 63.200 0.013 0.000 1.046 74 S HN 0.491 nan 8.310 nan 0.000 0.506 75 T N 0.453 115.019 114.554 0.020 0.000 3.134 75 T HA 0.300 4.650 4.350 -0.000 0.000 0.260 75 T C 0.364 175.079 174.700 0.025 0.000 1.027 75 T CA -0.390 61.724 62.100 0.023 0.000 0.913 75 T CB -0.174 68.706 68.868 0.019 0.000 1.046 75 T HN 0.362 nan 8.240 nan 0.000 0.553 76 S N 2.313 118.029 115.700 0.027 0.000 2.552 76 S HA 0.195 4.665 4.470 -0.000 0.000 0.289 76 S C 0.264 174.883 174.600 0.031 0.000 1.304 76 S CA -0.139 58.079 58.200 0.029 0.000 1.063 76 S CB 0.405 63.624 63.200 0.032 0.000 0.848 76 S HN 0.464 nan 8.310 nan 0.000 0.499 77 K N 1.833 122.251 120.400 0.029 0.000 2.156 77 K HA 0.557 4.877 4.320 -0.000 0.000 0.271 77 K C -1.128 175.487 176.600 0.025 0.000 0.995 77 K CA -0.570 55.733 56.287 0.026 0.000 0.890 77 K CB 1.347 33.861 32.500 0.023 0.000 1.073 77 K HN 0.277 nan 8.250 nan 0.000 0.454 78 V N 4.982 124.908 119.914 0.019 0.000 2.482 78 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 78 V C -0.528 175.565 176.094 -0.002 0.000 1.026 78 V CA -0.856 61.453 62.300 0.015 0.000 0.856 78 V CB 1.107 32.941 31.823 0.018 0.000 1.001 78 V HN 0.686 nan 8.190 nan 0.000 0.424 79 I N 1.646 122.215 120.570 -0.003 0.000 2.892 79 I HA 1.054 5.224 4.170 -0.000 0.000 0.306 79 I C 0.258 176.361 176.117 -0.024 0.000 1.078 79 I CA -0.694 60.596 61.300 -0.016 0.000 1.032 79 I CB 2.420 40.414 38.000 -0.010 0.000 1.229 79 I HN 0.589 nan 8.210 nan 0.000 0.435 80 G N 0.840 109.613 108.800 -0.044 0.000 2.420 80 G HA2 0.673 4.633 3.960 -0.000 0.000 0.331 80 G HA3 0.673 4.633 3.960 -0.000 0.000 0.331 80 G C -0.998 173.848 174.900 -0.090 0.000 1.168 80 G CA -0.449 44.611 45.100 -0.067 0.000 0.936 80 G HN 0.876 nan 8.290 nan 0.000 0.479 84 D N 0.205 120.499 120.400 -0.177 0.000 2.425 84 D HA 0.232 4.872 4.640 -0.000 0.000 0.240 84 D C 0.447 176.834 176.300 0.146 0.000 1.080 84 D CA -0.658 53.362 54.000 0.033 0.000 0.836 84 D CB 0.665 41.447 40.800 -0.029 0.000 1.125 84 D HN -0.023 nan 8.370 nan 0.000 0.525 85 Y N 2.272 122.690 120.300 0.198 0.000 2.384 85 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 85 Y C 2.344 177.851 175.900 -0.654 0.000 1.152 85 Y CA 1.104 59.114 58.100 -0.149 0.000 1.258 85 Y CB 0.188 38.589 38.460 -0.099 0.000 0.979 85 Y HN 0.606 nan 8.280 nan 0.000 0.549 86 A N -0.210 122.192 122.820 -0.696 0.000 2.070 86 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 86 A C 1.585 178.953 177.584 -0.359 0.000 1.159 86 A CA 1.799 53.252 52.037 -0.973 0.000 0.656 86 A CB -0.416 18.319 19.000 -0.441 0.000 0.800 86 A HN 0.327 nan 8.150 nan 0.000 0.453 87 D N -0.224 120.075 120.400 -0.169 0.000 2.363 87 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 87 D C 1.513 177.806 176.300 -0.011 0.000 0.994 87 D CA 0.958 54.927 54.000 -0.052 0.000 0.890 87 D CB -0.103 40.692 40.800 -0.010 0.000 0.906 87 D HN 0.800 nan 8.370 nan 0.000 0.530 88 I N -1.630 118.931 120.570 -0.014 0.000 3.956 88 I HA 0.127 4.297 4.170 -0.000 0.000 0.333 88 I C 0.376 176.535 176.117 0.070 0.000 1.302 88 I CA -0.435 60.890 61.300 0.042 0.000 1.122 88 I CB 0.033 38.073 38.000 0.067 0.000 1.013 88 I HN -0.261 nan 8.210 nan 0.000 0.405 89 S N 1.163 116.904 115.700 0.068 0.000 2.558 89 S HA 0.374 4.844 4.470 -0.000 0.000 0.288 89 S C 1.327 175.984 174.600 0.095 0.000 1.318 89 S CA 0.226 58.508 58.200 0.138 0.000 1.056 89 S CB 0.790 64.097 63.200 0.178 0.000 0.853 89 S HN 1.001 nan 8.310 nan 0.000 0.505 90 G N 1.760 110.618 108.800 0.097 0.000 2.162 90 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 90 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 90 G C 0.167 175.113 174.900 0.078 0.000 0.976 90 G CA 0.149 45.297 45.100 0.079 0.000 0.655 90 G HN 1.042 nan 8.290 nan 0.000 0.533 91 S N 0.716 116.463 115.700 0.078 0.000 2.533 91 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 91 S C 1.130 175.784 174.600 0.090 0.000 1.304 91 S CA -0.037 58.208 58.200 0.074 0.000 1.063 91 S CB 1.000 64.236 63.200 0.059 0.000 0.881 91 S HN 0.314 nan 8.310 nan 0.000 0.493 92 D N 1.361 121.830 120.400 0.115 0.000 2.194 92 D HA 0.031 4.671 4.640 -0.000 0.000 0.204 92 D C 0.234 176.631 176.300 0.163 0.000 0.964 92 D CA 1.026 55.136 54.000 0.183 0.000 0.846 92 D CB 0.309 41.246 40.800 0.228 0.000 0.962 92 D HN 0.240 nan 8.370 nan 0.000 0.490 93 V N 0.903 120.877 119.914 0.101 0.000 2.841 93 V HA 0.345 4.465 4.120 -0.000 0.000 0.310 93 V C -0.353 175.728 176.094 -0.021 0.000 1.090 93 V CA -0.832 61.484 62.300 0.026 0.000 0.930 93 V CB 3.058 34.936 31.823 0.091 0.000 1.014 93 V HN -0.280 nan 8.190 nan 0.000 0.425 94 V N 5.238 125.088 119.914 -0.107 0.000 2.531 94 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 94 V C -0.551 175.424 176.094 -0.199 0.000 1.034 94 V CA -0.350 61.877 62.300 -0.122 0.000 0.865 94 V CB 1.857 33.600 31.823 -0.133 0.000 0.995 94 V HN 0.696 nan 8.190 nan 0.000 0.424 95 I N 5.832 126.315 120.570 -0.145 0.000 2.389 95 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 95 I C -0.604 175.425 176.117 -0.148 0.000 0.999 95 I CA -0.431 60.770 61.300 -0.164 0.000 1.129 95 I CB 1.838 39.781 38.000 -0.094 0.000 1.288 95 I HN 0.432 nan 8.210 nan 0.000 0.444 96 I N 5.581 126.030 120.570 -0.201 0.000 2.312 96 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 96 I C 0.980 177.033 176.117 -0.107 0.000 1.008 96 I CA -0.050 61.156 61.300 -0.156 0.000 1.226 96 I CB 1.517 39.374 38.000 -0.237 0.000 1.371 96 I HN 0.670 nan 8.210 nan 0.000 0.468 97 T N 1.581 116.102 114.554 -0.054 0.000 3.043 97 T HA 0.345 4.695 4.350 -0.000 0.000 0.272 97 T C 0.738 175.429 174.700 -0.015 0.000 0.990 97 T CA -0.200 61.876 62.100 -0.039 0.000 0.897 97 T CB 0.303 69.154 68.868 -0.028 0.000 1.111 97 T HN 0.542 nan 8.240 nan 0.000 0.529 98 A N 1.349 124.174 122.820 0.008 0.000 2.567 98 A HA 0.541 4.861 4.320 -0.000 0.000 0.240 98 A C 0.472 178.069 177.584 0.021 0.000 1.053 98 A CA 0.188 52.248 52.037 0.038 0.000 0.755 98 A CB -0.268 18.780 19.000 0.081 0.000 0.978 98 A HN 0.670 nan 8.150 nan 0.000 0.507 99 S N 0.944 116.655 115.700 0.017 0.000 2.567 99 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 99 S C -0.092 174.514 174.600 0.010 0.000 1.152 99 S CA -0.296 57.909 58.200 0.007 0.000 0.835 99 S CB 0.518 63.712 63.200 -0.010 0.000 1.115 99 S HN 1.313 nan 8.310 nan 0.000 0.459 109 R N 0.679 121.012 120.500 -0.278 0.000 2.200 109 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 109 R C 1.859 178.048 176.300 -0.185 0.000 1.127 109 R CA 1.193 57.089 56.100 -0.340 0.000 0.989 109 R CB -0.024 30.004 30.300 -0.453 0.000 0.869 109 R HN 0.177 nan 8.270 nan 0.000 0.459 110 S N 0.979 116.597 115.700 -0.137 0.000 2.442 110 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 110 S C 1.339 175.877 174.600 -0.104 0.000 1.007 110 S CA 0.973 59.100 58.200 -0.121 0.000 0.965 110 S CB -0.040 63.103 63.200 -0.095 0.000 0.773 110 S HN 0.412 nan 8.310 nan 0.000 0.504 111 E N 1.003 121.168 120.200 -0.058 0.000 2.267 111 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 111 E C 1.256 177.839 176.600 -0.029 0.000 0.998 111 E CA 0.735 57.123 56.400 -0.019 0.000 0.830 111 E CB -0.241 29.470 29.700 0.018 0.000 0.751 111 E HN 0.498 nan 8.360 nan 0.000 0.491 112 L N 0.679 121.864 121.223 -0.063 0.000 2.591 112 L HA 0.006 4.346 4.340 -0.000 0.000 0.228 112 L C 2.040 178.852 176.870 -0.097 0.000 1.133 112 L CA -0.354 54.453 54.840 -0.056 0.000 0.880 112 L CB -0.219 41.803 42.059 -0.061 0.000 1.033 112 L HN 0.169 nan 8.230 nan 0.000 0.450 113 L N 0.698 121.810 121.223 -0.185 0.000 1.997 113 L HA -0.289 4.051 4.340 -0.000 0.000 0.227 113 L C 2.282 178.933 176.870 -0.365 0.000 1.087 113 L CA 2.387 57.015 54.840 -0.354 0.000 0.797 113 L CB -0.622 41.074 42.059 -0.605 0.000 0.902 113 L HN 0.063 nan 8.230 nan 0.000 0.441 114 F N -0.590 119.325 119.950 -0.059 0.000 2.163 114 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 114 F C 2.440 178.209 175.800 -0.050 0.000 1.094 114 F CA 1.009 58.971 58.000 -0.063 0.000 1.290 114 F CB -1.280 37.695 39.000 -0.041 0.000 1.017 114 F HN 0.240 nan 8.300 nan 0.000 0.483 115 G N 0.267 109.153 108.800 0.143 0.000 2.446 115 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 115 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 115 G C 1.511 176.437 174.900 0.043 0.000 1.168 115 G CA 1.158 46.307 45.100 0.081 0.000 0.771 115 G HN 0.233 nan 8.290 nan 0.000 0.551 116 N N 1.090 119.792 118.700 0.004 0.000 2.270 116 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 116 N C 2.407 177.913 175.510 -0.007 0.000 1.016 116 N CA 1.060 54.108 53.050 -0.004 0.000 0.870 116 N CB -0.445 38.024 38.487 -0.030 0.000 0.979 116 N HN 0.318 nan 8.380 nan 0.000 0.431 117 A N 1.612 124.382 122.820 -0.083 0.000 1.902 117 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 117 A C 2.219 179.819 177.584 0.027 0.000 1.181 117 A CA 1.094 53.011 52.037 -0.200 0.000 0.623 117 A CB -0.344 18.373 19.000 -0.471 0.000 0.818 117 A HN 0.215 nan 8.150 nan 0.000 0.443 118 R N -0.590 119.940 120.500 0.052 0.000 2.081 118 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 118 R C 2.036 178.397 176.300 0.102 0.000 1.131 118 R CA 1.566 57.721 56.100 0.092 0.000 0.960 118 R CB -0.561 29.785 30.300 0.077 0.000 0.856 118 R HN 0.558 nan 8.270 nan 0.000 0.436 119 I N 0.761 121.386 120.570 0.091 0.000 2.163 119 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 119 I C 1.989 178.183 176.117 0.128 0.000 1.085 119 I CA 1.103 62.465 61.300 0.104 0.000 1.347 119 I CB -0.198 37.853 38.000 0.086 0.000 1.044 119 I HN 0.090 nan 8.210 nan 0.000 0.408 120 L N 0.303 121.615 121.223 0.148 0.000 2.191 120 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 120 L C 1.974 178.927 176.870 0.138 0.000 1.103 120 L CA 1.685 56.645 54.840 0.200 0.000 0.769 120 L CB -0.911 41.319 42.059 0.284 0.000 0.908 120 L HN 0.221 nan 8.230 nan 0.000 0.438 121 D N -1.028 119.448 120.400 0.126 0.000 2.104 121 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 121 D C 2.256 178.542 176.300 -0.023 0.000 0.994 121 D CA 1.592 55.607 54.000 0.025 0.000 0.830 121 D CB 0.020 40.864 40.800 0.073 0.000 0.959 121 D HN 0.250 nan 8.370 nan 0.000 0.452 122 S N 0.051 115.773 115.700 0.038 0.000 2.368 122 S HA -0.095 4.374 4.470 -0.000 0.000 0.225 122 S C 2.369 176.937 174.600 -0.052 0.000 1.030 122 S CA 0.592 58.810 58.200 0.031 0.000 0.999 122 S CB -0.248 63.036 63.200 0.140 0.000 0.844 122 S HN 0.090 nan 8.310 nan 0.000 0.459 123 V N 2.263 122.203 119.914 0.044 0.000 2.343 123 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 123 V C 2.711 178.778 176.094 -0.044 0.000 1.051 123 V CA 1.583 63.900 62.300 0.028 0.000 1.036 123 V CB -1.342 30.592 31.823 0.185 0.000 0.654 123 V HN 0.540 nan 8.190 nan 0.000 0.451 124 A N -0.283 122.499 122.820 -0.064 0.000 1.940 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 124 A C 2.192 179.573 177.584 -0.340 0.000 1.176 124 A CA 1.792 53.583 52.037 -0.410 0.000 0.631 124 A CB -0.390 18.192 19.000 -0.696 0.000 0.814 124 A HN 0.524 nan 8.150 nan 0.000 0.446 125 E N -0.455 119.571 120.200 -0.291 0.000 2.152 125 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 125 E C 2.185 178.588 176.600 -0.329 0.000 0.983 125 E CA 1.001 57.238 56.400 -0.271 0.000 0.818 125 E CB -0.813 28.769 29.700 -0.197 0.000 0.758 125 E HN 0.566 nan 8.360 nan 0.000 0.467 126 G N 1.062 109.522 108.800 -0.568 0.000 2.433 126 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 126 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 126 G C 1.834 176.565 174.900 -0.281 0.000 1.186 126 G CA 0.934 45.571 45.100 -0.771 0.000 0.779 126 G HN 0.192 nan 8.290 nan 0.000 0.543 127 V N 0.898 120.684 119.914 -0.214 0.000 2.343 127 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 127 V C 2.666 178.730 176.094 -0.051 0.000 1.051 127 V CA 2.230 64.515 62.300 -0.025 0.000 1.036 127 V CB -0.399 31.507 31.823 0.138 0.000 0.654 127 V HN 0.444 nan 8.190 nan 0.000 0.451 128 K N 0.345 120.664 120.400 -0.134 0.000 2.103 128 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 128 K C 2.247 178.748 176.600 -0.164 0.000 1.048 128 K CA 1.945 58.140 56.287 -0.154 0.000 0.930 128 K CB -0.103 32.271 32.500 -0.209 0.000 0.716 128 K HN 0.434 nan 8.250 nan 0.000 0.444 129 K N -0.915 119.352 120.400 -0.222 0.000 2.098 129 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 129 K C 1.407 177.749 176.600 -0.430 0.000 1.051 129 K CA 1.129 57.190 56.287 -0.376 0.000 0.957 129 K CB 0.047 32.206 32.500 -0.569 0.000 0.738 129 K HN 0.147 nan 8.250 nan 0.000 0.447 130 Y N -0.316 119.952 120.300 -0.054 0.000 2.507 130 Y HA 0.157 4.707 4.550 -0.000 0.000 0.263 130 Y C 0.478 176.379 175.900 0.002 0.000 1.093 130 Y CA -0.543 57.551 58.100 -0.010 0.000 1.285 130 Y CB 0.579 39.051 38.460 0.021 0.000 1.115 130 Y HN 0.173 nan 8.280 nan 0.000 0.533 131 C N -2.014 117.357 119.300 0.119 0.000 2.985 131 C HA 0.370 4.830 4.460 -0.000 0.000 0.332 131 C C 0.638 175.657 174.990 0.050 0.000 1.164 131 C CA -1.633 57.436 59.018 0.085 0.000 1.347 131 C CB 0.633 28.429 27.740 0.094 0.000 1.764 131 C HN 0.585 nan 8.230 nan 0.000 0.489 132 N N 0.515 119.243 118.700 0.048 0.000 2.231 132 N HA -0.248 4.492 4.740 -0.000 0.000 0.232 132 N C 0.708 176.273 175.510 0.093 0.000 1.357 132 N CA 1.147 54.239 53.050 0.070 0.000 0.795 132 N CB -0.286 38.245 38.487 0.072 0.000 1.266 132 N HN 1.134 nan 8.380 nan 0.000 0.616 133 A N 0.145 123.007 122.820 0.070 0.000 2.366 133 A HA 0.367 4.687 4.320 -0.000 0.000 0.249 133 A C -0.025 177.573 177.584 0.024 0.000 1.084 133 A CA -0.230 51.838 52.037 0.051 0.000 0.794 133 A CB 0.225 19.236 19.000 0.019 0.000 1.034 133 A HN 0.235 nan 8.150 nan 0.000 0.491 134 F N 2.258 122.017 119.950 -0.318 0.000 2.411 134 F HA 0.517 5.044 4.527 -0.000 0.000 0.350 134 F C -0.324 175.279 175.800 -0.328 0.000 1.114 134 F CA -0.803 56.894 58.000 -0.504 0.000 1.135 134 F CB 1.051 39.276 39.000 -1.292 0.000 1.120 134 F HN 0.235 nan 8.300 nan 0.000 0.495 135 V N 8.175 127.689 119.914 -0.666 0.000 2.417 135 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 135 V C -0.087 175.504 176.094 -0.839 0.000 1.024 135 V CA -0.692 61.219 62.300 -0.648 0.000 0.861 135 V CB 1.511 33.005 31.823 -0.549 0.000 0.985 135 V HN 0.581 nan 8.190 nan 0.000 0.436 136 I N 4.417 124.594 120.570 -0.656 0.000 2.382 136 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 136 I C -0.216 175.666 176.117 -0.393 0.000 1.007 136 I CA -0.105 60.887 61.300 -0.514 0.000 1.142 136 I CB 1.339 39.123 38.000 -0.360 0.000 1.289 136 I HN 0.547 nan 8.210 nan 0.000 0.453 137 C N 6.378 125.455 119.300 -0.372 0.000 2.405 137 C HA 0.448 4.908 4.460 -0.000 0.000 0.365 137 C C 1.631 176.493 174.990 -0.212 0.000 1.233 137 C CA -0.248 58.585 59.018 -0.309 0.000 2.230 137 C CB 0.623 28.176 27.740 -0.311 0.000 2.443 137 C HN 0.757 nan 8.230 nan 0.000 0.556 138 I N 0.120 120.590 120.570 -0.166 0.000 4.607 138 I HA 0.005 4.175 4.170 -0.000 0.000 0.324 138 I C 0.826 176.882 176.117 -0.102 0.000 1.279 138 I CA 0.389 61.612 61.300 -0.128 0.000 1.286 138 I CB -0.244 37.698 38.000 -0.097 0.000 1.265 138 I HN 0.630 nan 8.210 nan 0.000 0.446 139 T N 3.108 117.606 114.554 -0.093 0.000 2.819 139 T HA -0.061 4.289 4.350 -0.000 0.000 0.282 139 T C 0.128 174.786 174.700 -0.070 0.000 1.013 139 T CA 0.693 62.753 62.100 -0.067 0.000 1.159 139 T CB -0.298 68.540 68.868 -0.050 0.000 1.007 139 T HN 0.222 nan 8.240 nan 0.000 0.514 140 N N 3.774 122.433 118.700 -0.068 0.000 2.515 140 N HA 0.277 5.016 4.740 -0.000 0.000 0.279 140 N C -2.411 173.043 175.510 -0.093 0.000 1.164 140 N CA -1.757 51.244 53.050 -0.082 0.000 0.982 140 N CB 0.810 39.231 38.487 -0.110 0.000 1.170 140 N HN 0.359 nan 8.380 nan 0.000 0.474 141 P HA -0.045 nan 4.420 nan 0.000 0.275 141 P C 0.793 178.052 177.300 -0.069 0.000 1.276 141 P CA -0.127 62.910 63.100 -0.105 0.000 0.782 141 P CB 0.749 32.373 31.700 -0.127 0.000 0.851 142 L N 4.536 125.736 121.223 -0.037 0.000 1.976 142 L HA -0.258 4.082 4.340 -0.000 0.000 0.223 142 L C 1.124 177.967 176.870 -0.045 0.000 1.081 142 L CA 2.671 57.485 54.840 -0.044 0.000 0.784 142 L CB -1.263 40.771 42.059 -0.042 0.000 0.896 142 L HN 0.274 nan 8.230 nan 0.000 0.438 143 D N -1.032 119.366 120.400 -0.005 0.000 2.144 143 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 143 D C 2.149 178.457 176.300 0.014 0.000 0.984 143 D CA 1.293 55.306 54.000 0.021 0.000 0.834 143 D CB -0.027 40.810 40.800 0.062 0.000 0.955 143 D HN 0.272 nan 8.370 nan 0.000 0.465 144 V N 0.549 120.460 119.914 -0.005 0.000 2.488 144 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 144 V C 2.176 178.268 176.094 -0.004 0.000 1.046 144 V CA 1.004 63.303 62.300 -0.002 0.000 1.053 144 V CB -0.261 31.535 31.823 -0.045 0.000 0.679 144 V HN 0.258 nan 8.190 nan 0.000 0.458 145 M N -0.364 119.217 119.600 -0.033 0.000 2.159 145 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 145 M C 2.271 178.571 176.300 -0.000 0.000 1.063 145 M CA 1.503 56.802 55.300 -0.001 0.000 1.110 145 M CB -1.037 31.542 32.600 -0.035 0.000 1.374 145 M HN 0.268 nan 8.290 nan 0.000 0.411 146 V N -0.664 119.183 119.914 -0.112 0.000 2.295 146 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 146 V C 2.611 178.495 176.094 -0.351 0.000 1.049 146 V CA 2.050 64.183 62.300 -0.278 0.000 1.024 146 V CB -0.875 30.685 31.823 -0.439 0.000 0.648 146 V HN 0.474 nan 8.190 nan 0.000 0.447 147 S N -1.053 114.502 115.700 -0.241 0.000 2.359 147 S HA -0.296 4.173 4.470 -0.000 0.000 0.224 147 S C 2.078 176.701 174.600 0.040 0.000 1.035 147 S CA 2.168 60.346 58.200 -0.036 0.000 1.018 147 S CB -0.396 62.906 63.200 0.171 0.000 0.876 147 S HN 0.828 nan 8.310 nan 0.000 0.448 148 H N -0.297 118.754 119.070 -0.032 0.000 2.353 148 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 148 H C 1.762 177.059 175.328 -0.051 0.000 1.090 148 H CA 2.156 58.187 56.048 -0.027 0.000 1.327 148 H CB -0.639 29.111 29.762 -0.020 0.000 1.383 148 H HN 0.517 nan 8.280 nan 0.000 0.508 149 F N 0.669 120.525 119.950 -0.156 0.000 2.171 149 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 149 F C 2.641 178.291 175.800 -0.249 0.000 1.090 149 F CA 1.663 59.529 58.000 -0.224 0.000 1.293 149 F CB -0.219 38.673 39.000 -0.180 0.000 1.013 149 F HN 0.228 nan 8.300 nan 0.000 0.486 150 Q N 1.376 121.136 119.800 -0.068 0.000 2.050 150 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 150 Q C 2.326 178.156 176.000 -0.283 0.000 0.980 150 Q CA 1.887 57.605 55.803 -0.141 0.000 0.840 150 Q CB -0.457 28.235 28.738 -0.076 0.000 0.898 150 Q HN 0.513 nan 8.270 nan 0.000 0.424 151 K N 0.072 120.331 120.400 -0.235 0.000 2.009 151 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 151 K C 2.087 178.497 176.600 -0.317 0.000 1.049 151 K CA 1.971 58.122 56.287 -0.228 0.000 0.929 151 K CB -0.231 32.181 32.500 -0.146 0.000 0.714 151 K HN 0.238 nan 8.250 nan 0.000 0.440 152 V N -0.473 119.167 119.914 -0.457 0.000 2.719 152 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 152 V C 2.036 177.847 176.094 -0.472 0.000 1.065 152 V CA 1.966 63.999 62.300 -0.445 0.000 1.086 152 V CB -0.213 31.306 31.823 -0.507 0.000 0.700 152 V HN 0.443 nan 8.190 nan 0.000 0.467 153 S N 0.325 115.633 115.700 -0.654 0.000 2.446 153 S HA 0.273 4.743 4.470 -0.000 0.000 0.225 153 S C 1.981 176.361 174.600 -0.366 0.000 1.016 153 S CA 1.011 58.838 58.200 -0.622 0.000 0.943 153 S CB -0.197 62.403 63.200 -0.999 0.000 0.786 153 S HN 1.890 nan 8.310 nan 0.000 0.508 154 G N 0.624 109.230 108.800 -0.324 0.000 2.162 154 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.260 154 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.260 154 G C -0.125 174.662 174.900 -0.189 0.000 0.976 154 G CA 0.304 45.266 45.100 -0.230 0.000 0.655 154 G HN 0.485 nan 8.290 nan 0.000 0.533 155 L N 1.230 122.349 121.223 -0.173 0.000 2.452 155 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 155 L C -1.422 175.378 176.870 -0.117 0.000 1.188 155 L CA -1.504 53.284 54.840 -0.086 0.000 0.821 155 L CB 0.056 42.123 42.059 0.014 0.000 1.102 155 L HN -0.097 nan 8.230 nan 0.000 0.470 156 P HA -0.029 nan 4.420 nan 0.000 0.265 156 P C 0.549 177.838 177.300 -0.018 0.000 1.187 156 P CA 0.097 63.177 63.100 -0.034 0.000 0.766 156 P CB 0.316 32.048 31.700 0.055 0.000 0.820 157 H N 2.553 121.630 119.070 0.011 0.000 2.352 157 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 157 H C 1.553 176.995 175.328 0.190 0.000 1.097 157 H CA 1.935 58.002 56.048 0.032 0.000 1.311 157 H CB -0.376 29.264 29.762 -0.203 0.000 1.377 157 H HN 0.550 nan 8.280 nan 0.000 0.504 158 N N 1.082 119.958 118.700 0.293 0.000 2.571 158 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 158 N C 0.844 176.556 175.510 0.335 0.000 1.154 158 N CA 0.535 53.758 53.050 0.287 0.000 0.907 158 N CB 0.098 38.715 38.487 0.217 0.000 0.977 158 N HN 0.166 nan 8.380 nan 0.000 0.449 159 K N 0.502 121.074 120.400 0.287 0.000 2.373 159 K HA 0.271 4.591 4.320 -0.000 0.000 0.202 159 K C -0.484 176.196 176.600 0.133 0.000 1.025 159 K CA -0.119 56.367 56.287 0.332 0.000 1.115 159 K CB 1.356 33.984 32.500 0.215 0.000 0.858 159 K HN 0.029 nan 8.250 nan 0.000 0.525 160 V N 1.661 121.644 119.914 0.115 0.000 2.623 160 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 160 V C -0.174 175.928 176.094 0.014 0.000 1.054 160 V CA -1.078 61.186 62.300 -0.060 0.000 0.882 160 V CB 1.871 33.715 31.823 0.034 0.000 1.002 160 V HN 0.388 nan 8.190 nan 0.000 0.424 161 C N 1.920 121.094 119.300 -0.210 0.000 3.332 161 C HA 1.033 5.493 4.460 -0.000 0.000 0.329 161 C C 0.181 175.050 174.990 -0.200 0.000 1.434 161 C CA -0.307 58.674 59.018 -0.062 0.000 1.314 161 C CB 1.395 29.171 27.740 0.060 0.000 1.664 161 C HN 1.180 nan 8.230 nan 0.000 0.457 162 G N 0.810 109.544 108.800 -0.110 0.000 2.482 162 G HA2 0.616 4.575 3.960 -0.000 0.000 0.317 162 G HA3 0.616 4.575 3.960 -0.000 0.000 0.317 162 G C -0.884 173.945 174.900 -0.117 0.000 1.241 162 G CA -0.507 44.502 45.100 -0.151 0.000 0.967 162 G HN 0.968 nan 8.290 nan 0.000 0.482 163 M N 2.235 121.746 119.600 -0.147 0.000 2.120 163 M HA 0.589 5.069 4.480 -0.000 0.000 0.354 163 M C 0.281 176.449 176.300 -0.221 0.000 1.287 163 M CA -0.255 54.963 55.300 -0.136 0.000 1.103 163 M CB 0.677 33.205 32.600 -0.121 0.000 1.623 163 M HN 0.770 nan 8.290 nan 0.000 0.471 164 A N 4.322 127.007 122.820 -0.225 0.000 1.461 164 A HA 0.286 4.606 4.320 -0.000 0.000 0.209 164 A C 1.382 178.854 177.584 -0.188 0.000 1.769 164 A CA 0.491 52.283 52.037 -0.408 0.000 1.456 164 A CB -1.094 17.623 19.000 -0.471 0.000 1.363 164 A HN 0.735 nan 8.150 nan 0.000 0.395 165 G N 0.379 109.129 108.800 -0.083 0.000 2.469 165 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 165 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 165 G C 1.438 176.336 174.900 -0.003 0.000 1.136 165 G CA 1.867 46.957 45.100 -0.016 0.000 0.759 165 G HN 0.549 nan 8.290 nan 0.000 0.562 166 V N 0.406 120.311 119.914 -0.016 0.000 2.407 166 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 166 V C 2.655 178.746 176.094 -0.006 0.000 1.055 166 V CA 1.685 63.983 62.300 -0.002 0.000 1.049 166 V CB -0.288 31.534 31.823 -0.001 0.000 0.662 166 V HN 0.383 nan 8.190 nan 0.000 0.455 167 L N 0.148 121.357 121.223 -0.023 0.000 2.044 167 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 167 L C 2.129 179.011 176.870 0.019 0.000 1.075 167 L CA 2.025 56.861 54.840 -0.006 0.000 0.747 167 L CB -0.888 41.161 42.059 -0.016 0.000 0.903 167 L HN 0.291 nan 8.230 nan 0.000 0.435 168 D N -0.801 119.628 120.400 0.049 0.000 2.097 168 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 168 D C 2.199 178.538 176.300 0.066 0.000 0.984 168 D CA 1.606 55.652 54.000 0.077 0.000 0.826 168 D CB -0.077 40.788 40.800 0.108 0.000 0.973 168 D HN 0.344 nan 8.370 nan 0.000 0.460 169 S N 0.479 116.225 115.700 0.077 0.000 2.382 169 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 169 S C 2.223 176.866 174.600 0.072 0.000 1.027 169 S CA 0.819 59.099 58.200 0.134 0.000 0.991 169 S CB -0.090 63.172 63.200 0.103 0.000 0.823 169 S HN 0.156 nan 8.310 nan 0.000 0.469 170 S N 1.317 117.017 115.700 0.001 0.000 2.383 170 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 170 S C 1.920 176.422 174.600 -0.163 0.000 1.026 170 S CA 0.836 59.002 58.200 -0.058 0.000 0.981 170 S CB -0.142 63.026 63.200 -0.053 0.000 0.818 170 S HN 0.408 nan 8.310 nan 0.000 0.472 171 R N 0.116 120.489 120.500 -0.211 0.000 2.073 171 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 171 R C 2.071 177.951 176.300 -0.701 0.000 1.134 171 R CA 1.530 57.284 56.100 -0.577 0.000 0.952 171 R CB -0.463 29.608 30.300 -0.381 0.000 0.850 171 R HN 0.351 nan 8.270 nan 0.000 0.433 172 F N 1.842 121.582 119.950 -0.351 0.000 2.095 172 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 172 F C 2.017 177.768 175.800 -0.081 0.000 1.104 172 F CA 1.547 59.481 58.000 -0.111 0.000 1.232 172 F CB -0.284 38.714 39.000 -0.003 0.000 0.987 172 F HN -0.149 nan 8.300 nan 0.000 0.475 173 R N -0.752 119.705 120.500 -0.071 0.000 2.081 173 R HA -0.136 4.203 4.340 -0.000 0.000 0.235 173 R C 2.133 178.375 176.300 -0.097 0.000 1.131 173 R CA 2.001 58.020 56.100 -0.136 0.000 0.960 173 R CB -1.017 29.231 30.300 -0.085 0.000 0.856 173 R HN 0.244 nan 8.270 nan 0.000 0.436 174 T N 0.869 115.323 114.554 -0.166 0.000 2.746 174 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 174 T C 1.375 176.099 174.700 0.040 0.000 1.039 174 T CA 1.266 63.288 62.100 -0.130 0.000 1.142 174 T CB -0.204 68.496 68.868 -0.279 0.000 0.866 174 T HN 0.053 nan 8.240 nan 0.000 0.444 175 F N 1.006 120.971 119.950 0.024 0.000 2.186 175 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 175 F C 2.151 177.989 175.800 0.063 0.000 1.090 175 F CA -0.289 57.739 58.000 0.047 0.000 1.307 175 F CB -1.208 37.825 39.000 0.055 0.000 1.019 175 F HN 0.157 nan 8.300 nan 0.000 0.489 176 I N 0.046 120.743 120.570 0.212 0.000 2.142 176 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 176 I C 2.649 178.898 176.117 0.221 0.000 1.078 176 I CA 1.374 62.767 61.300 0.154 0.000 1.343 176 I CB -0.816 37.191 38.000 0.012 0.000 1.046 176 I HN 0.073 nan 8.210 nan 0.000 0.405 177 A N 0.020 122.926 122.820 0.143 0.000 1.940 177 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 177 A C 2.257 179.914 177.584 0.121 0.000 1.176 177 A CA 1.699 53.814 52.037 0.129 0.000 0.631 177 A CB -0.644 18.390 19.000 0.057 0.000 0.814 177 A HN 0.510 nan 8.150 nan 0.000 0.446 178 Q N -1.613 118.261 119.800 0.123 0.000 2.119 178 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 178 Q C 2.146 178.156 176.000 0.017 0.000 0.972 178 Q CA 1.307 57.163 55.803 0.088 0.000 0.847 178 Q CB -0.333 28.491 28.738 0.143 0.000 0.903 178 Q HN 0.914 nan 8.270 nan 0.000 0.433 179 H N -0.142 118.889 119.070 -0.065 0.000 2.321 179 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 179 H C 1.285 176.409 175.328 -0.340 0.000 1.087 179 H CA 1.402 57.295 56.048 -0.258 0.000 1.319 179 H CB 0.016 29.503 29.762 -0.457 0.000 1.379 179 H HN 0.216 nan 8.280 nan 0.000 0.501 180 F N 0.241 120.093 119.950 -0.163 0.000 2.780 180 F HA 0.180 4.707 4.527 -0.000 0.000 0.299 180 F C 1.912 177.613 175.800 -0.165 0.000 1.146 180 F CA 0.859 58.721 58.000 -0.230 0.000 1.428 180 F CB -0.014 38.847 39.000 -0.231 0.000 1.115 180 F HN 0.387 nan 8.300 nan 0.000 0.583 181 G N 1.230 110.044 108.800 0.024 0.000 2.225 181 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.264 181 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.264 181 G C -0.084 174.839 174.900 0.038 0.000 1.060 181 G CA 0.219 45.326 45.100 0.012 0.000 0.833 181 G HN 0.533 nan 8.290 nan 0.000 0.498 182 V N -3.467 116.482 119.914 0.057 0.000 3.126 182 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 182 V C 0.527 176.636 176.094 0.026 0.000 1.138 182 V CA -1.526 60.795 62.300 0.035 0.000 1.034 182 V CB 1.865 33.703 31.823 0.026 0.000 1.075 182 V HN 0.369 nan 8.190 nan 0.000 0.442 183 N N 1.384 120.091 118.700 0.012 0.000 2.411 183 N HA 0.174 4.914 4.740 -0.000 0.000 0.265 183 N C 1.112 176.624 175.510 0.003 0.000 1.266 183 N CA 0.769 53.822 53.050 0.005 0.000 0.889 183 N CB 1.439 39.926 38.487 -0.000 0.000 1.069 183 N HN 1.056 nan 8.380 nan 0.000 0.476 184 A N 3.232 126.052 122.820 -0.000 0.000 2.024 184 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 184 A C 2.118 179.692 177.584 -0.017 0.000 1.164 184 A CA 1.547 53.578 52.037 -0.010 0.000 0.643 184 A CB -0.485 18.502 19.000 -0.021 0.000 0.806 184 A HN 0.714 nan 8.150 nan 0.000 0.451 185 S N 0.079 115.771 115.700 -0.013 0.000 2.469 185 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 185 S C 0.889 175.482 174.600 -0.013 0.000 0.998 185 S CA 1.155 59.347 58.200 -0.013 0.000 0.957 185 S CB -0.229 62.965 63.200 -0.010 0.000 0.764 185 S HN 0.605 nan 8.310 nan 0.000 0.514 186 D N 0.857 121.250 120.400 -0.013 0.000 2.340 186 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 186 D C -0.189 176.099 176.300 -0.020 0.000 1.081 186 D CA 0.191 54.183 54.000 -0.014 0.000 0.842 186 D CB 0.444 41.237 40.800 -0.011 0.000 0.934 186 D HN 0.162 nan 8.370 nan 0.000 0.511 187 V N 0.851 120.749 119.914 -0.026 0.000 2.439 187 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 187 V C 0.356 176.424 176.094 -0.043 0.000 1.039 187 V CA -0.529 61.747 62.300 -0.041 0.000 0.913 187 V CB 1.807 33.598 31.823 -0.053 0.000 0.983 187 V HN -0.070 nan 8.190 nan 0.000 0.460 188 S N 3.585 119.260 115.700 -0.042 0.000 2.437 188 S HA 0.859 5.329 4.470 -0.000 0.000 0.305 188 S C -0.399 174.170 174.600 -0.051 0.000 1.109 188 S CA 0.113 58.296 58.200 -0.028 0.000 1.099 188 S CB 0.962 64.156 63.200 -0.010 0.000 1.004 188 S HN 1.307 nan 8.310 nan 0.000 0.475 189 A N 4.604 127.405 122.820 -0.033 0.000 2.565 189 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 189 A C -1.361 176.300 177.584 0.129 0.000 1.062 189 A CA -0.932 51.081 52.037 -0.039 0.000 0.723 189 A CB 1.025 19.809 19.000 -0.360 0.000 1.282 189 A HN 0.780 nan 8.150 nan 0.000 0.400 190 N N -0.289 118.558 118.700 0.246 0.000 2.269 190 N HA 0.669 5.409 4.740 -0.000 0.000 0.304 190 N C -1.242 174.423 175.510 0.258 0.000 1.072 190 N CA -0.479 52.701 53.050 0.216 0.000 0.802 190 N CB 2.416 40.986 38.487 0.137 0.000 1.348 190 N HN 0.399 nan 8.380 nan 0.000 0.484 191 V N 3.155 123.153 119.914 0.140 0.000 2.448 191 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 191 V C -0.070 176.025 176.094 0.001 0.000 1.025 191 V CA -0.644 61.669 62.300 0.020 0.000 0.859 191 V CB 0.808 32.620 31.823 -0.018 0.000 0.988 191 V HN 0.575 nan 8.190 nan 0.000 0.431 192 I N 1.668 122.216 120.570 -0.036 0.000 3.170 192 I HA 1.091 5.261 4.170 -0.000 0.000 0.312 192 I C 0.403 176.471 176.117 -0.080 0.000 1.085 192 I CA -0.554 60.697 61.300 -0.082 0.000 0.999 192 I CB 2.172 40.077 38.000 -0.158 0.000 1.233 192 I HN 0.929 nan 8.210 nan 0.000 0.467 193 G N 0.864 109.599 108.800 -0.108 0.000 2.660 193 G HA2 0.158 4.118 3.960 -0.000 0.000 0.247 193 G HA3 0.158 4.118 3.960 -0.000 0.000 0.247 193 G C -0.063 174.824 174.900 -0.021 0.000 1.328 193 G CA -0.500 44.558 45.100 -0.070 0.000 0.884 193 G HN 1.404 nan 8.290 nan 0.000 0.531 194 G N -1.180 107.617 108.800 -0.006 0.000 2.491 194 G HA2 0.482 4.442 3.960 -0.000 0.000 0.242 194 G HA3 0.482 4.442 3.960 -0.000 0.000 0.242 194 G C 0.116 175.043 174.900 0.045 0.000 1.266 194 G CA 0.631 45.745 45.100 0.022 0.000 0.844 194 G HN 1.402 nan 8.290 nan 0.000 0.571 195 H N 0.688 119.727 119.070 -0.051 0.000 3.224 195 H HA 0.501 5.057 4.556 -0.000 0.000 0.265 195 H C 0.671 175.943 175.328 -0.092 0.000 1.461 195 H CA 0.735 56.742 56.048 -0.068 0.000 1.509 195 H CB -0.299 29.415 29.762 -0.080 0.000 1.686 195 H HN 0.712 nan 8.280 nan 0.000 0.514 196 G N 2.581 111.247 108.800 -0.223 0.000 2.554 196 G HA2 0.006 3.966 3.960 -0.000 0.000 0.306 196 G HA3 0.006 3.966 3.960 -0.000 0.000 0.306 196 G C -0.102 174.737 174.900 -0.102 0.000 1.320 196 G CA -0.504 44.470 45.100 -0.209 0.000 0.800 196 G HN 0.347 nan 8.290 nan 0.000 0.481 197 D N 0.002 120.383 120.400 -0.033 0.000 2.221 197 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 197 D C 2.235 178.534 176.300 -0.002 0.000 0.982 197 D CA 1.552 55.563 54.000 0.017 0.000 0.857 197 D CB -0.162 40.663 40.800 0.041 0.000 0.934 197 D HN 0.480 nan 8.370 nan 0.000 0.475 198 G N 0.882 109.673 108.800 -0.016 0.000 3.026 198 G HA2 0.069 4.029 3.960 -0.000 0.000 0.208 198 G HA3 0.069 4.029 3.960 -0.000 0.000 0.208 198 G C 0.924 175.810 174.900 -0.023 0.000 1.169 198 G CA -0.250 44.841 45.100 -0.015 0.000 0.788 198 G HN 0.252 nan 8.290 nan 0.000 0.533 199 M N -0.388 119.193 119.600 -0.031 0.000 2.252 199 M HA 0.377 4.857 4.480 -0.000 0.000 0.321 199 M C -0.913 175.355 176.300 -0.053 0.000 1.070 199 M CA 0.339 55.618 55.300 -0.035 0.000 1.143 199 M CB 1.074 33.659 32.600 -0.025 0.000 1.498 199 M HN -0.210 nan 8.290 nan 0.000 0.445 200 V N 3.689 123.565 119.914 -0.063 0.000 2.284 200 V HA 0.363 4.483 4.120 -0.000 0.000 0.274 200 V C -2.316 173.704 176.094 -0.123 0.000 1.023 200 V CA -1.545 60.711 62.300 -0.074 0.000 0.808 200 V CB 0.768 32.568 31.823 -0.038 0.000 1.035 200 V HN 0.736 nan 8.190 nan 0.000 0.445 201 P HA 0.207 nan 4.420 nan 0.000 0.274 201 P C 0.031 177.243 177.300 -0.146 0.000 1.291 201 P CA 0.119 62.867 63.100 -0.586 0.000 0.815 201 P CB 0.666 31.641 31.700 -1.209 0.000 0.897 202 A N 3.456 126.343 122.820 0.111 0.000 2.797 202 A HA 0.144 4.464 4.320 -0.000 0.000 0.296 202 A C 1.679 179.447 177.584 0.306 0.000 1.580 202 A CA 0.149 52.298 52.037 0.187 0.000 1.277 202 A CB -0.899 18.197 19.000 0.160 0.000 1.101 202 A HN 0.573 nan 8.150 nan 0.000 0.562 203 T N -0.475 114.254 114.554 0.293 0.000 2.881 203 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 203 T C 1.849 176.657 174.700 0.181 0.000 1.068 203 T CA 1.800 64.077 62.100 0.296 0.000 1.131 203 T CB -0.561 68.454 68.868 0.245 0.000 0.871 203 T HN 0.977 nan 8.240 nan 0.000 0.479 204 S N 1.943 117.729 115.700 0.143 0.000 2.447 204 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 204 S C 2.183 176.841 174.600 0.097 0.000 1.006 204 S CA 0.927 59.190 58.200 0.105 0.000 0.957 204 S CB -0.767 62.485 63.200 0.086 0.000 0.773 204 S HN 0.768 nan 8.310 nan 0.000 0.507 205 S N 0.552 116.324 115.700 0.120 0.000 2.558 205 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 205 S C 0.509 175.151 174.600 0.071 0.000 0.975 205 S CA -0.324 57.935 58.200 0.099 0.000 0.912 205 S CB -0.537 62.738 63.200 0.124 0.000 0.776 205 S HN 0.283 nan 8.310 nan 0.000 0.526 206 V N 2.167 122.122 119.914 0.068 0.000 2.655 206 V HA 0.446 4.566 4.120 -0.000 0.000 0.300 206 V C 0.345 176.454 176.094 0.026 0.000 1.044 206 V CA -0.005 62.299 62.300 0.007 0.000 1.095 206 V CB 1.070 32.876 31.823 -0.028 0.000 0.952 206 V HN 0.453 nan 8.190 nan 0.000 0.485 207 S N 2.836 118.538 115.700 0.004 0.000 2.547 207 S HA 0.629 5.098 4.470 -0.000 0.000 0.281 207 S C 0.104 174.710 174.600 0.010 0.000 1.118 207 S CA -0.537 57.672 58.200 0.015 0.000 0.947 207 S CB 2.017 65.216 63.200 -0.001 0.000 1.053 207 S HN 0.378 nan 8.310 nan 0.000 0.482 208 V N 4.298 124.241 119.914 0.048 0.000 3.371 208 V HA 0.237 4.357 4.120 -0.000 0.000 0.246 208 V C -1.167 174.936 176.094 0.015 0.000 1.303 208 V CA 0.124 62.424 62.300 0.000 0.000 1.156 208 V CB -0.063 31.683 31.823 -0.128 0.000 0.929 208 V HN 0.711 nan 8.190 nan 0.000 0.459 209 P HA 0.212 nan 4.420 nan 0.000 0.310 209 P C 1.308 178.623 177.300 0.024 0.000 1.384 209 P CA 1.209 64.279 63.100 -0.050 0.000 0.858 209 P CB 0.172 31.849 31.700 -0.039 0.000 2.156 210 S N -1.203 114.555 115.700 0.096 0.000 2.338 210 S HA -0.301 4.169 4.470 -0.000 0.000 0.243 210 S C 1.931 176.548 174.600 0.029 0.000 1.354 210 S CA 2.332 60.569 58.200 0.061 0.000 1.754 210 S CB -2.687 60.531 63.200 0.031 0.000 2.425 210 S HN 0.393 nan 8.310 nan 0.000 0.669 211 S N 1.293 116.957 115.700 -0.060 0.000 2.368 211 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 211 S C 1.381 175.917 174.600 -0.107 0.000 1.029 211 S CA 1.384 59.495 58.200 -0.148 0.000 0.988 211 S CB -0.562 62.439 63.200 -0.331 0.000 0.838 211 S HN 0.632 nan 8.310 nan 0.000 0.462 212 F N 1.351 121.341 119.950 0.068 0.000 2.171 212 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 212 F C 2.001 177.886 175.800 0.142 0.000 1.090 212 F CA 0.748 58.833 58.000 0.142 0.000 1.293 212 F CB -0.383 38.789 39.000 0.287 0.000 1.013 212 F HN 0.167 nan 8.300 nan 0.000 0.486 213 I N 0.139 120.874 120.570 0.276 0.000 2.163 213 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 213 I C 2.441 178.633 176.117 0.125 0.000 1.081 213 I CA 1.425 62.831 61.300 0.176 0.000 1.353 213 I CB -0.435 37.638 38.000 0.120 0.000 1.054 213 I HN -0.002 nan 8.210 nan 0.000 0.407 214 K N 1.036 121.489 120.400 0.087 0.000 2.152 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 214 K C 1.958 178.597 176.600 0.064 0.000 1.048 214 K CA 1.557 57.877 56.287 0.055 0.000 0.933 214 K CB -0.032 32.482 32.500 0.022 0.000 0.721 214 K HN 0.370 nan 8.250 nan 0.000 0.447 215 Q N -0.115 119.739 119.800 0.090 0.000 2.444 215 Q HA 0.130 4.470 4.340 -0.000 0.000 0.206 215 Q C 0.520 176.601 176.000 0.136 0.000 0.948 215 Q CA 0.200 56.065 55.803 0.102 0.000 0.946 215 Q CB 0.446 29.252 28.738 0.112 0.000 1.027 215 Q HN 0.509 nan 8.270 nan 0.000 0.513 219 I N 0.295 120.993 120.570 0.213 0.000 2.882 219 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 219 I C -0.807 175.329 176.117 0.032 0.000 1.462 219 I CA -0.110 61.198 61.300 0.014 0.000 1.000 219 I CB 2.502 40.411 38.000 -0.151 0.000 1.340 219 I HN 0.044 nan 8.210 nan 0.000 0.462 220 T N 1.406 115.938 114.554 -0.037 0.000 2.950 220 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 220 T C 0.435 175.125 174.700 -0.016 0.000 1.035 220 T CA -0.411 61.687 62.100 -0.004 0.000 1.028 220 T CB 1.822 70.687 68.868 -0.006 0.000 1.109 220 T HN 0.639 nan 8.240 nan 0.000 0.514 221 Q N 0.339 120.145 119.800 0.010 0.000 2.170 221 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 221 Q C 2.034 178.034 176.000 -0.001 0.000 0.976 221 Q CA 2.064 57.876 55.803 0.015 0.000 0.858 221 Q CB -0.383 28.370 28.738 0.025 0.000 0.907 221 Q HN 0.910 nan 8.270 nan 0.000 0.433 222 E N -0.411 119.783 120.200 -0.011 0.000 2.077 222 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 222 E C 0.289 176.867 176.600 -0.036 0.000 0.989 222 E CA 0.424 56.814 56.400 -0.017 0.000 0.800 222 E CB 0.092 29.782 29.700 -0.017 0.000 0.746 222 E HN 0.502 nan 8.360 nan 0.000 0.452 226 D N 2.056 122.473 120.400 0.028 0.000 2.144 226 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 226 D C 1.823 178.140 176.300 0.028 0.000 0.984 226 D CA 1.308 55.328 54.000 0.033 0.000 0.834 226 D CB -0.057 40.753 40.800 0.016 0.000 0.955 226 D HN 0.349 nan 8.370 nan 0.000 0.465 227 E N 0.924 121.127 120.200 0.005 0.000 2.110 227 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 227 E C 2.255 178.876 176.600 0.035 0.000 0.988 227 E CA 0.425 56.819 56.400 -0.010 0.000 0.804 227 E CB -0.150 29.522 29.700 -0.047 0.000 0.745 227 E HN 0.338 nan 8.360 nan 0.000 0.458 228 I N 0.016 120.638 120.570 0.087 0.000 2.353 228 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 228 I C 2.492 178.771 176.117 0.271 0.000 1.119 228 I CA 0.414 61.838 61.300 0.207 0.000 1.417 228 I CB -0.070 38.079 38.000 0.248 0.000 1.078 228 I HN -0.046 nan 8.210 nan 0.000 0.421 229 V N 0.241 120.268 119.914 0.188 0.000 2.343 229 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 229 V C 2.605 178.727 176.094 0.047 0.000 1.051 229 V CA 2.112 64.454 62.300 0.071 0.000 1.036 229 V CB -0.456 31.395 31.823 0.047 0.000 0.654 229 V HN 0.693 nan 8.190 nan 0.000 0.451 230 C N -0.421 118.915 119.300 0.059 0.000 2.446 230 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 230 C C 2.819 177.870 174.990 0.101 0.000 1.275 230 C CA 1.488 60.534 59.018 0.047 0.000 1.727 230 C CB -1.158 26.589 27.740 0.012 0.000 2.010 230 C HN 0.760 nan 8.230 nan 0.000 0.486 231 H N 0.992 120.039 119.070 -0.037 0.000 2.353 231 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 231 H C 2.169 177.580 175.328 0.139 0.000 1.103 231 H CA 2.605 58.587 56.048 -0.111 0.000 1.293 231 H CB -0.803 28.699 29.762 -0.433 0.000 1.372 231 H HN 0.503 nan 8.280 nan 0.000 0.501 232 T N 1.053 115.819 114.554 0.352 0.000 2.708 232 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 232 T C 2.197 177.011 174.700 0.190 0.000 1.037 232 T CA 1.562 63.862 62.100 0.333 0.000 1.146 232 T CB -0.039 68.894 68.868 0.109 0.000 0.865 232 T HN 0.411 nan 8.240 nan 0.000 0.435 233 R N 0.770 121.336 120.500 0.110 0.000 2.096 233 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 233 R C 2.246 178.645 176.300 0.165 0.000 1.127 233 R CA 1.366 57.523 56.100 0.095 0.000 0.968 233 R CB -0.532 29.794 30.300 0.044 0.000 0.861 233 R HN 0.549 nan 8.270 nan 0.000 0.440 234 I N -3.207 117.456 120.570 0.154 0.000 3.883 234 I HA 0.311 4.481 4.170 -0.000 0.000 0.326 234 I C 1.891 178.061 176.117 0.089 0.000 1.283 234 I CA 0.186 61.545 61.300 0.099 0.000 1.161 234 I CB 0.136 38.139 38.000 0.005 0.000 1.012 234 I HN -0.158 nan 8.210 nan 0.000 0.421 235 A N 2.889 125.854 122.820 0.241 0.000 1.971 235 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 235 A C 2.109 179.825 177.584 0.220 0.000 1.182 235 A CA 2.400 54.606 52.037 0.281 0.000 0.649 235 A CB -1.464 17.750 19.000 0.355 0.000 0.818 235 A HN 0.871 nan 8.150 nan 0.000 0.458 236 W N 0.364 121.726 121.300 0.105 0.000 2.342 236 W HA -0.182 4.478 4.660 -0.000 0.000 0.297 236 W C 1.430 177.996 176.519 0.080 0.000 1.213 236 W CA 1.521 58.918 57.345 0.086 0.000 1.251 236 W CB -0.820 28.669 29.460 0.049 0.000 1.136 236 W HN 0.311 nan 8.180 nan 0.000 0.526 237 K N 0.752 120.654 120.400 -0.830 0.000 2.097 237 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 237 K C 2.151 178.555 176.600 -0.326 0.000 1.050 237 K CA 1.691 57.455 56.287 -0.872 0.000 0.938 237 K CB -0.409 31.537 32.500 -0.924 0.000 0.718 237 K HN 0.188 nan 8.250 nan 0.000 0.442 238 E N 1.009 121.118 120.200 -0.151 0.000 2.077 238 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 238 E C 1.202 177.812 176.600 0.016 0.000 0.989 238 E CA 0.901 57.281 56.400 -0.034 0.000 0.800 238 E CB 0.192 29.935 29.700 0.072 0.000 0.746 238 E HN -0.021 nan 8.360 nan 0.000 0.452 239 V N 2.623 122.576 119.914 0.065 0.000 3.559 239 V HA -0.145 3.975 4.120 -0.000 0.000 0.272 239 V C 0.412 176.561 176.094 0.091 0.000 1.235 239 V CA 1.122 63.487 62.300 0.107 0.000 1.192 239 V CB -1.103 30.818 31.823 0.163 0.000 0.930 239 V HN 0.341 nan 8.190 nan 0.000 0.492 240 D N 0.675 121.051 120.400 -0.040 0.000 7.099 240 D HA -0.342 4.298 4.640 -0.000 0.000 0.196 240 D C 1.474 177.774 176.300 0.001 0.000 2.145 240 D CA 2.465 56.443 54.000 -0.037 0.000 0.440 240 D CB -0.484 40.272 40.800 -0.073 0.000 0.334 240 D HN 0.648 nan 8.370 nan 0.000 1.089 241 N N -0.745 117.969 118.700 0.023 0.000 2.336 241 N HA 0.129 4.869 4.740 -0.000 0.000 0.177 241 N C 1.581 177.129 175.510 0.064 0.000 1.018 241 N CA 0.209 53.282 53.050 0.039 0.000 0.878 241 N CB 0.227 38.741 38.487 0.046 0.000 0.997 241 N HN 0.160 nan 8.380 nan 0.000 0.433 242 L N -0.002 121.276 121.223 0.091 0.000 2.239 242 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 242 L C 1.571 178.494 176.870 0.088 0.000 1.144 242 L CA 1.557 56.469 54.840 0.121 0.000 2.496 242 L CB -0.697 41.466 42.059 0.174 0.000 2.295 242 L HN 0.445 nan 8.230 nan 0.000 0.967 243 T N -4.062 110.524 114.554 0.053 0.000 5.686 243 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 243 T C -0.048 174.665 174.700 0.022 0.000 2.206 243 T CA 1.042 63.160 62.100 0.030 0.000 3.748 243 T CB -1.901 66.975 68.868 0.014 0.000 0.697 243 T HN 1.476 nan 8.240 nan 0.000 1.085 244 G N -0.521 108.314 108.800 0.058 0.000 2.336 244 G HA2 0.549 4.509 3.960 -0.000 0.000 0.286 244 G HA3 0.549 4.509 3.960 -0.000 0.000 0.286 244 G C -0.372 174.611 174.900 0.139 0.000 1.269 244 G CA 0.473 45.612 45.100 0.065 0.000 0.873 244 G HN 1.440 nan 8.290 nan 0.000 0.494 245 T N -0.977 113.674 114.554 0.162 0.000 2.880 245 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 245 T C 0.977 175.850 174.700 0.288 0.000 0.990 245 T CA 0.451 62.699 62.100 0.246 0.000 0.938 245 T CB 1.021 70.042 68.868 0.254 0.000 1.206 245 T HN 1.976 nan 8.240 nan 0.000 0.573 246 A N 0.414 123.404 122.820 0.283 0.000 2.507 246 A HA 0.458 4.778 4.320 -0.000 0.000 0.235 246 A C 0.260 178.008 177.584 0.274 0.000 1.070 246 A CA 0.064 52.249 52.037 0.246 0.000 0.768 246 A CB -0.647 18.471 19.000 0.196 0.000 1.011 246 A HN 1.307 nan 8.150 nan 0.000 0.502 247 Y N -2.531 117.773 120.300 0.007 0.000 2.532 247 Y HA 0.298 4.848 4.550 -0.000 0.000 0.282 247 Y C 1.029 176.868 175.900 -0.102 0.000 1.013 247 Y CA -0.293 57.750 58.100 -0.095 0.000 1.159 247 Y CB -0.264 38.073 38.460 -0.206 0.000 1.393 247 Y HN 0.368 nan 8.280 nan 0.000 0.580 248 F N 1.816 121.535 119.950 -0.385 0.000 2.128 248 F HA 0.096 4.623 4.527 -0.000 0.000 0.295 248 F C 2.641 178.399 175.800 -0.070 0.000 1.100 248 F CA 1.650 59.523 58.000 -0.213 0.000 1.260 248 F CB -0.277 38.554 39.000 -0.282 0.000 1.009 248 F HN 0.224 nan 8.300 nan 0.000 0.476 249 A N 0.084 122.990 122.820 0.143 0.000 1.929 249 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 249 A C -0.436 177.185 177.584 0.062 0.000 1.176 249 A CA 1.163 53.249 52.037 0.082 0.000 0.628 249 A CB -1.862 17.171 19.000 0.056 0.000 0.816 249 A HN 0.196 nan 8.150 nan 0.000 0.444 250 P HA -0.074 nan 4.420 nan 0.000 0.217 250 P C 1.711 179.033 177.300 0.036 0.000 1.150 250 P CA 1.767 64.890 63.100 0.039 0.000 0.832 250 P CB -0.047 31.684 31.700 0.053 0.000 0.787 251 A N 0.196 123.053 122.820 0.062 0.000 1.873 251 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 251 A C 2.329 179.950 177.584 0.062 0.000 1.186 251 A CA 2.058 54.134 52.037 0.066 0.000 0.616 251 A CB -1.610 17.451 19.000 0.102 0.000 0.823 251 A HN 0.180 nan 8.150 nan 0.000 0.442 252 A N -0.193 122.670 122.820 0.072 0.000 1.933 252 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 252 A C 2.474 180.081 177.584 0.037 0.000 1.175 252 A CA 2.040 54.111 52.037 0.057 0.000 0.628 252 A CB -0.939 18.094 19.000 0.055 0.000 0.814 252 A HN 1.029 nan 8.150 nan 0.000 0.444 253 A N -0.092 122.744 122.820 0.027 0.000 1.902 253 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 253 A C 2.500 180.093 177.584 0.014 0.000 1.181 253 A CA 2.030 54.076 52.037 0.014 0.000 0.623 253 A CB -0.998 18.000 19.000 -0.004 0.000 0.818 253 A HN 1.050 nan 8.150 nan 0.000 0.443 254 A N -0.592 122.233 122.820 0.008 0.000 1.933 254 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 254 A C 2.199 179.801 177.584 0.030 0.000 1.175 254 A CA 1.722 53.760 52.037 0.001 0.000 0.628 254 A CB -0.853 18.138 19.000 -0.016 0.000 0.814 254 A HN 0.386 nan 8.150 nan 0.000 0.444 255 V N 0.488 120.425 119.914 0.038 0.000 2.407 255 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 255 V C 2.463 178.591 176.094 0.057 0.000 1.055 255 V CA 2.056 64.386 62.300 0.050 0.000 1.049 255 V CB -0.575 31.276 31.823 0.047 0.000 0.662 255 V HN 0.417 nan 8.190 nan 0.000 0.455 256 K N -0.266 120.163 120.400 0.048 0.000 2.097 256 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 256 K C 2.044 178.689 176.600 0.075 0.000 1.049 256 K CA 1.560 57.877 56.287 0.050 0.000 0.933 256 K CB -0.515 32.007 32.500 0.037 0.000 0.717 256 K HN 0.450 nan 8.250 nan 0.000 0.442 257 M N 0.141 119.793 119.600 0.088 0.000 2.132 257 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 257 M C 2.350 178.778 176.300 0.213 0.000 1.065 257 M CA 1.528 56.916 55.300 0.146 0.000 1.122 257 M CB -0.408 32.270 32.600 0.129 0.000 1.365 257 M HN 0.110 nan 8.290 nan 0.000 0.411 258 A N 0.424 123.349 122.820 0.175 0.000 1.933 258 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 258 A C 1.927 179.630 177.584 0.198 0.000 1.175 258 A CA 1.762 53.929 52.037 0.217 0.000 0.628 258 A CB -0.687 18.399 19.000 0.143 0.000 0.814 258 A HN 0.525 nan 8.150 nan 0.000 0.444 259 E N -0.298 119.977 120.200 0.125 0.000 2.058 259 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 259 E C 2.373 179.014 176.600 0.068 0.000 0.997 259 E CA 1.022 57.471 56.400 0.082 0.000 0.801 259 E CB -0.328 29.404 29.700 0.054 0.000 0.746 259 E HN 0.621 nan 8.360 nan 0.000 0.450 260 A N 0.780 123.648 122.820 0.080 0.000 1.917 260 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 260 A C 2.049 179.643 177.584 0.017 0.000 1.182 260 A CA 1.666 53.732 52.037 0.048 0.000 0.633 260 A CB -0.794 18.247 19.000 0.068 0.000 0.819 260 A HN 0.412 nan 8.150 nan 0.000 0.448 261 Y N 0.316 120.569 120.300 -0.078 0.000 2.109 261 Y HA -0.099 4.451 4.550 -0.000 0.000 0.285 261 Y C 2.018 177.857 175.900 -0.103 0.000 1.131 261 Y CA 1.889 59.873 58.100 -0.194 0.000 1.121 261 Y CB -0.406 37.880 38.460 -0.291 0.000 0.987 261 Y HN 0.192 nan 8.280 nan 0.000 0.495 262 L N 0.026 121.230 121.223 -0.032 0.000 2.131 262 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 262 L C 1.853 178.650 176.870 -0.122 0.000 1.092 262 L CA 1.658 56.445 54.840 -0.088 0.000 0.759 262 L CB -0.398 41.698 42.059 0.061 0.000 0.903 262 L HN 0.129 nan 8.230 nan 0.000 0.435 263 K N -0.641 119.709 120.400 -0.083 0.000 2.387 263 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 263 K C -0.035 176.506 176.600 -0.098 0.000 1.022 263 K CA 0.012 56.255 56.287 -0.073 0.000 1.128 263 K CB 0.210 32.690 32.500 -0.033 0.000 0.853 263 K HN 0.012 nan 8.250 nan 0.000 0.523 264 D N 1.516 121.823 120.400 -0.156 0.000 2.689 264 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 264 D C 0.248 176.496 176.300 -0.088 0.000 1.148 264 D CA 0.788 54.696 54.000 -0.153 0.000 0.656 264 D CB -0.618 40.095 40.800 -0.145 0.000 1.050 264 D HN 0.219 nan 8.370 nan 0.000 0.426 265 K N 0.518 120.881 120.400 -0.063 0.000 2.283 265 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 265 K C 0.740 177.324 176.600 -0.027 0.000 1.048 265 K CA 0.764 57.030 56.287 -0.035 0.000 0.948 265 K CB 0.109 32.599 32.500 -0.015 0.000 0.742 265 K HN 0.146 nan 8.250 nan 0.000 0.458 266 K N -0.674 119.708 120.400 -0.031 0.000 3.096 266 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 266 K C -0.493 176.105 176.600 -0.004 0.000 1.043 266 K CA 0.893 57.169 56.287 -0.018 0.000 0.758 266 K CB -2.681 29.808 32.500 -0.018 0.000 1.260 266 K HN 0.358 nan 8.250 nan 0.000 0.481 267 A N -0.033 122.789 122.820 0.003 0.000 2.340 267 A HA 0.505 4.825 4.320 -0.000 0.000 0.268 267 A C 0.521 178.118 177.584 0.023 0.000 1.100 267 A CA -0.531 51.514 52.037 0.013 0.000 0.803 267 A CB 0.906 19.919 19.000 0.020 0.000 1.043 267 A HN 0.112 nan 8.150 nan 0.000 0.488 268 V N 2.971 122.899 119.914 0.022 0.000 2.415 268 V HA 0.245 4.365 4.120 -0.000 0.000 0.267 268 V C -0.228 175.888 176.094 0.036 0.000 1.042 268 V CA 0.156 62.473 62.300 0.028 0.000 1.000 268 V CB 0.654 32.492 31.823 0.025 0.000 1.015 268 V HN 0.538 nan 8.190 nan 0.000 0.478 269 V N 8.703 128.644 119.914 0.046 0.000 2.409 269 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 269 V C -2.282 173.841 176.094 0.050 0.000 1.017 269 V CA -1.773 60.558 62.300 0.052 0.000 0.841 269 V CB 2.155 34.023 31.823 0.075 0.000 1.003 269 V HN 0.698 nan 8.190 nan 0.000 0.426 270 P HA 0.317 nan 4.420 nan 0.000 0.276 270 P C -0.511 176.804 177.300 0.025 0.000 1.253 270 P CA 0.122 63.240 63.100 0.030 0.000 0.766 270 P CB 0.812 32.530 31.700 0.030 0.000 0.845 271 C N 0.166 119.484 119.300 0.031 0.000 3.332 271 C HA 0.601 5.061 4.460 -0.000 0.000 0.329 271 C C 0.149 175.169 174.990 0.050 0.000 1.434 271 C CA -0.953 58.083 59.018 0.030 0.000 1.314 271 C CB 1.236 29.010 27.740 0.057 0.000 1.664 271 C HN 0.461 nan 8.230 nan 0.000 0.457 272 S N 0.971 116.706 115.700 0.058 0.000 2.405 272 S HA 0.627 5.097 4.470 -0.000 0.000 0.291 272 S C 0.090 174.870 174.600 0.300 0.000 1.137 272 S CA 0.447 58.727 58.200 0.133 0.000 1.061 272 S CB -0.889 62.362 63.200 0.085 0.000 1.001 272 S HN 1.670 nan 8.310 nan 0.000 0.507 273 A N 4.343 127.335 122.820 0.286 0.000 2.430 273 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 273 A C -0.837 176.731 177.584 -0.026 0.000 1.124 273 A CA -0.829 51.387 52.037 0.298 0.000 0.766 273 A CB 0.722 19.828 19.000 0.177 0.000 1.328 273 A HN 0.819 nan 8.150 nan 0.000 0.424 274 F N 1.552 121.211 119.950 -0.485 0.000 2.468 274 F HA 0.332 4.859 4.527 -0.000 0.000 0.356 274 F C 0.296 175.926 175.800 -0.283 0.000 1.167 274 F CA -0.078 57.464 58.000 -0.764 0.000 1.135 274 F CB 0.118 38.679 39.000 -0.732 0.000 1.197 274 F HN 0.528 nan 8.300 nan 0.000 0.569 275 C N 6.274 125.200 119.300 -0.623 0.000 2.225 275 C HA 0.345 4.805 4.460 -0.000 0.000 0.328 275 C C 1.210 175.883 174.990 -0.529 0.000 1.187 275 C CA 0.164 58.974 59.018 -0.346 0.000 1.665 275 C CB -1.143 26.531 27.740 -0.110 0.000 2.253 275 C HN 0.968 nan 8.230 nan 0.000 0.497 276 S N 2.977 118.428 115.700 -0.415 0.000 2.540 276 S HA 0.216 4.686 4.470 -0.000 0.000 0.222 276 S C 0.472 174.931 174.600 -0.235 0.000 1.008 276 S CA -0.050 57.922 58.200 -0.380 0.000 0.939 276 S CB -0.059 62.932 63.200 -0.347 0.000 0.865 276 S HN 0.817 nan 8.310 nan 0.000 0.499 277 N N 1.493 120.026 118.700 -0.278 0.000 2.545 277 N HA 0.216 4.956 4.740 -0.000 0.000 0.283 277 N C -1.347 173.722 175.510 -0.734 0.000 1.596 277 N CA -0.169 52.619 53.050 -0.437 0.000 0.862 277 N CB 0.760 38.986 38.487 -0.435 0.000 1.422 277 N HN 0.481 nan 8.380 nan 0.000 0.489 278 H N -0.783 118.251 119.070 -0.061 0.000 2.985 278 H HA 0.170 4.726 4.556 -0.000 0.000 0.360 278 H C -0.054 175.279 175.328 0.009 0.000 1.221 278 H CA -0.366 55.617 56.048 -0.109 0.000 1.121 278 H CB 1.208 30.917 29.762 -0.088 0.000 1.854 278 H HN 0.041 nan 8.280 nan 0.000 0.551 279 Y N -0.045 120.304 120.300 0.082 0.000 4.324 279 Y HA -0.245 4.305 4.550 -0.000 0.000 0.224 279 Y C 1.434 177.332 175.900 -0.003 0.000 1.113 279 Y CA 1.221 59.340 58.100 0.031 0.000 1.887 279 Y CB -1.756 36.721 38.460 0.028 0.000 1.602 279 Y HN 1.163 nan 8.280 nan 0.000 0.654 280 G N -0.571 108.261 108.800 0.053 0.000 2.295 280 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.287 280 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.287 280 G C -0.125 174.785 174.900 0.016 0.000 1.055 280 G CA 0.385 45.496 45.100 0.018 0.000 0.922 280 G HN 1.445 nan 8.290 nan 0.000 0.503 281 V N -4.726 115.190 119.914 0.003 0.000 3.078 281 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 281 V C 0.506 176.548 176.094 -0.087 0.000 1.138 281 V CA -0.985 61.296 62.300 -0.031 0.000 1.007 281 V CB 1.967 33.773 31.823 -0.028 0.000 1.045 281 V HN 0.074 nan 8.190 nan 0.000 0.432 282 K N 1.314 121.652 120.400 -0.103 0.000 2.414 282 K HA 0.640 4.960 4.320 -0.000 0.000 0.204 282 K C 0.399 176.877 176.600 -0.203 0.000 1.026 282 K CA 0.469 56.679 56.287 -0.129 0.000 1.108 282 K CB 0.993 33.453 32.500 -0.068 0.000 0.855 282 K HN 1.366 nan 8.250 nan 0.000 0.517 286 Y N 7.549 127.944 120.300 0.159 0.000 2.404 286 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 286 Y C 0.518 176.451 175.900 0.056 0.000 0.995 286 Y CA 0.100 58.290 58.100 0.150 0.000 1.201 286 Y CB 1.082 39.658 38.460 0.193 0.000 1.151 286 Y HN 0.487 nan 8.280 nan 0.000 0.517 287 M N 1.003 120.692 119.600 0.147 0.000 2.773 287 M HA 0.699 5.179 4.480 -0.000 0.000 0.270 287 M C -0.526 175.786 176.300 0.020 0.000 1.238 287 M CA -1.192 54.145 55.300 0.062 0.000 0.832 287 M CB 1.360 33.955 32.600 -0.009 0.000 1.672 287 M HN 0.555 nan 8.290 nan 0.000 0.480 288 G N 1.406 110.197 108.800 -0.014 0.000 2.334 288 G HA2 0.517 4.477 3.960 -0.000 0.000 0.261 288 G HA3 0.517 4.477 3.960 -0.000 0.000 0.261 288 G C -0.392 174.433 174.900 -0.124 0.000 1.257 288 G CA -0.072 45.005 45.100 -0.038 0.000 0.935 288 G HN 1.223 nan 8.290 nan 0.000 0.480 289 V N 0.353 120.209 119.914 -0.097 0.000 3.188 289 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 289 V C -2.930 173.145 176.094 -0.032 0.000 1.232 289 V CA -2.916 59.293 62.300 -0.152 0.000 1.043 289 V CB 2.318 34.056 31.823 -0.141 0.000 1.068 289 V HN 0.448 nan 8.190 nan 0.000 0.439 290 P HA 0.382 nan 4.420 nan 0.000 0.286 290 P C -0.160 177.160 177.300 0.034 0.000 1.321 290 P CA 0.310 63.433 63.100 0.039 0.000 0.790 290 P CB 0.551 32.290 31.700 0.066 0.000 0.897 291 T N 1.080 115.656 114.554 0.038 0.000 2.937 291 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 291 T C -0.105 174.618 174.700 0.039 0.000 1.012 291 T CA -0.898 61.225 62.100 0.039 0.000 0.997 291 T CB 0.876 69.789 68.868 0.075 0.000 1.136 291 T HN 0.070 nan 8.240 nan 0.000 0.551 292 I N 1.094 121.685 120.570 0.035 0.000 2.389 292 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 292 I C -0.595 175.544 176.117 0.037 0.000 0.999 292 I CA -0.897 60.420 61.300 0.029 0.000 1.129 292 I CB 1.385 39.394 38.000 0.015 0.000 1.288 292 I HN 0.524 nan 8.210 nan 0.000 0.444 293 I N 5.432 126.022 120.570 0.033 0.000 2.404 293 I HA 0.671 4.841 4.170 -0.000 0.000 0.293 293 I C 0.480 176.580 176.117 -0.028 0.000 0.992 293 I CA -0.169 61.141 61.300 0.017 0.000 1.149 293 I CB 1.852 39.889 38.000 0.062 0.000 1.315 293 I HN 0.693 nan 8.210 nan 0.000 0.446 294 G N 4.215 112.971 108.800 -0.074 0.000 2.947 294 G HA2 0.238 4.198 3.960 -0.000 0.000 0.293 294 G HA3 0.238 4.198 3.960 -0.000 0.000 0.293 294 G C 0.188 174.939 174.900 -0.248 0.000 1.243 294 G CA -0.517 44.506 45.100 -0.128 0.000 0.802 294 G HN 0.643 nan 8.290 nan 0.000 0.560 295 K N -0.548 119.663 120.400 -0.314 0.000 2.442 295 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 295 K C 0.559 176.988 176.600 -0.285 0.000 1.044 295 K CA 1.212 57.191 56.287 -0.513 0.000 0.948 295 K CB 0.040 32.330 32.500 -0.351 0.000 0.762 295 K HN 0.199 nan 8.250 nan 0.000 0.472 296 N N 0.764 119.406 118.700 -0.097 0.000 2.203 296 N HA 0.105 4.845 4.740 -0.000 0.000 0.207 296 N C 0.576 176.133 175.510 0.078 0.000 1.130 296 N CA 0.794 53.861 53.050 0.029 0.000 0.861 296 N CB 1.265 39.763 38.487 0.018 0.000 1.005 296 N HN 0.499 nan 8.380 nan 0.000 0.507 297 G N 0.351 109.158 108.800 0.011 0.000 2.513 297 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 297 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 297 G C -0.663 174.214 174.900 -0.038 0.000 1.176 297 G CA -0.428 44.553 45.100 -0.197 0.000 0.967 297 G HN 0.012 nan 8.290 nan 0.000 0.587 298 V N 2.860 122.873 119.914 0.165 0.000 2.397 298 V HA 0.347 4.467 4.120 -0.000 0.000 0.262 298 V C 0.825 176.990 176.094 0.117 0.000 1.047 298 V CA 0.594 62.997 62.300 0.172 0.000 1.003 298 V CB 0.310 32.280 31.823 0.245 0.000 1.037 298 V HN 0.583 nan 8.190 nan 0.000 0.480 302 I N 1.862 122.357 120.570 -0.124 0.000 2.533 302 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 302 I C -0.207 175.737 176.117 -0.289 0.000 1.056 302 I CA -0.639 60.526 61.300 -0.225 0.000 1.057 302 I CB 2.012 39.785 38.000 -0.378 0.000 1.240 302 I HN 0.159 nan 8.210 nan 0.000 0.423 303 L N 5.695 126.854 121.223 -0.106 0.000 2.375 303 L HA 0.400 4.740 4.340 -0.000 0.000 0.271 303 L C -0.024 176.832 176.870 -0.023 0.000 1.107 303 L CA -0.587 54.219 54.840 -0.056 0.000 0.806 303 L CB 0.713 42.779 42.059 0.011 0.000 1.146 303 L HN 0.545 nan 8.230 nan 0.000 0.447 304 E N 3.899 124.047 120.200 -0.088 0.000 2.073 304 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 304 E C -0.829 175.738 176.600 -0.055 0.000 0.917 304 E CA -0.427 55.842 56.400 -0.219 0.000 0.757 304 E CB 1.520 31.065 29.700 -0.257 0.000 1.111 304 E HN 0.423 nan 8.360 nan 0.000 0.410 305 L N 1.992 123.275 121.223 0.100 0.000 2.452 305 L HA 0.075 4.415 4.340 -0.000 0.000 0.267 305 L C 0.808 177.721 176.870 0.072 0.000 1.188 305 L CA -0.146 54.770 54.840 0.126 0.000 0.821 305 L CB 0.406 42.594 42.059 0.214 0.000 1.102 305 L HN 0.506 nan 8.230 nan 0.000 0.470 306 D N 3.107 123.544 120.400 0.060 0.000 2.558 306 D HA 0.230 4.869 4.640 -0.000 0.000 0.221 306 D C -0.266 176.072 176.300 0.064 0.000 1.143 306 D CA -0.161 53.864 54.000 0.042 0.000 1.010 306 D CB -0.087 40.731 40.800 0.031 0.000 1.068 306 D HN 0.225 nan 8.370 nan 0.000 0.511 307 L N 1.781 123.053 121.223 0.083 0.000 2.397 307 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 307 L C 1.644 178.553 176.870 0.065 0.000 1.148 307 L CA -0.528 54.367 54.840 0.091 0.000 0.825 307 L CB 0.886 43.019 42.059 0.123 0.000 1.117 307 L HN 0.236 nan 8.230 nan 0.000 0.456 308 T N -0.636 113.955 114.554 0.062 0.000 2.726 308 T HA 0.168 4.518 4.350 -0.000 0.000 0.294 308 T C -1.915 172.813 174.700 0.045 0.000 1.013 308 T CA -1.383 60.746 62.100 0.049 0.000 0.996 308 T CB 0.846 69.743 68.868 0.049 0.000 1.016 308 T HN 0.347 nan 8.240 nan 0.000 0.529 309 P HA 0.002 nan 4.420 nan 0.000 0.216 309 P C 1.763 179.083 177.300 0.034 0.000 1.153 309 P CA 0.214 63.333 63.100 0.032 0.000 0.844 309 P CB -0.088 31.627 31.700 0.025 0.000 0.787 310 L N 0.531 121.774 121.223 0.034 0.000 2.012 310 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 310 L C 1.962 178.854 176.870 0.036 0.000 1.073 310 L CA 2.020 56.879 54.840 0.032 0.000 0.748 310 L CB -1.403 40.676 42.059 0.033 0.000 0.891 310 L HN -0.061 nan 8.230 nan 0.000 0.431 311 E N -0.945 119.282 120.200 0.045 0.000 2.110 311 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 311 E C 2.153 178.785 176.600 0.053 0.000 0.988 311 E CA 1.490 57.920 56.400 0.050 0.000 0.804 311 E CB -0.141 29.598 29.700 0.066 0.000 0.745 311 E HN 0.671 nan 8.360 nan 0.000 0.458 312 Q N 0.484 120.318 119.800 0.058 0.000 2.124 312 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 312 Q C 2.131 178.158 176.000 0.046 0.000 0.977 312 Q CA 1.108 56.949 55.803 0.063 0.000 0.850 312 Q CB -0.080 28.692 28.738 0.057 0.000 0.901 312 Q HN 0.100 nan 8.270 nan 0.000 0.429 313 K N 1.111 121.532 120.400 0.035 0.000 2.031 313 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 313 K C 2.000 178.613 176.600 0.022 0.000 1.049 313 K CA 0.714 57.017 56.287 0.026 0.000 0.939 313 K CB -0.010 32.504 32.500 0.022 0.000 0.717 313 K HN 0.139 nan 8.250 nan 0.000 0.438 314 L N 1.170 122.406 121.223 0.021 0.000 2.079 314 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 314 L C 2.517 179.392 176.870 0.009 0.000 1.081 314 L CA 0.545 55.392 54.840 0.013 0.000 0.752 314 L CB -0.460 41.605 42.059 0.010 0.000 0.896 314 L HN 0.256 nan 8.230 nan 0.000 0.433 315 L N 0.194 121.426 121.223 0.015 0.000 2.141 315 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 315 L C 2.311 179.186 176.870 0.010 0.000 1.094 315 L CA 1.953 56.797 54.840 0.007 0.000 0.763 315 L CB -1.072 41.000 42.059 0.022 0.000 0.908 315 L HN 0.124 nan 8.230 nan 0.000 0.437 316 G N -1.085 107.727 108.800 0.020 0.000 2.418 316 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 316 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 316 G C 1.443 176.350 174.900 0.011 0.000 1.158 316 G CA 0.764 45.875 45.100 0.018 0.000 0.771 316 G HN 0.519 nan 8.290 nan 0.000 0.545 317 E N 0.214 120.420 120.200 0.009 0.000 2.110 317 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 317 E C 2.668 179.270 176.600 0.002 0.000 0.988 317 E CA 0.997 57.401 56.400 0.007 0.000 0.804 317 E CB -0.107 29.597 29.700 0.006 0.000 0.745 317 E HN 0.407 nan 8.360 nan 0.000 0.458 318 S N 0.532 116.231 115.700 -0.002 0.000 2.356 318 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 318 S C 1.984 176.582 174.600 -0.004 0.000 1.032 318 S CA 0.870 59.066 58.200 -0.008 0.000 1.005 318 S CB -0.188 63.002 63.200 -0.017 0.000 0.867 318 S HN 0.177 nan 8.310 nan 0.000 0.449 319 I N 2.165 122.734 120.570 -0.002 0.000 2.208 319 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 319 I C 2.277 178.400 176.117 0.010 0.000 1.097 319 I CA 1.186 62.488 61.300 0.004 0.000 1.363 319 I CB -0.534 37.469 38.000 0.005 0.000 1.051 319 I HN 0.319 nan 8.210 nan 0.000 0.413 320 N N 0.808 119.513 118.700 0.009 0.000 2.120 320 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 320 N C 1.749 177.265 175.510 0.009 0.000 1.024 320 N CA 1.334 54.391 53.050 0.011 0.000 0.852 320 N CB -0.312 38.181 38.487 0.010 0.000 1.003 320 N HN 0.475 nan 8.380 nan 0.000 0.424 321 E N 0.428 120.631 120.200 0.004 0.000 2.051 321 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 321 E C 2.018 178.618 176.600 -0.001 0.000 0.991 321 E CA 0.837 57.237 56.400 -0.001 0.000 0.799 321 E CB -0.004 29.692 29.700 -0.006 0.000 0.748 321 E HN 0.046 nan 8.360 nan 0.000 0.449 322 V N 2.122 122.038 119.914 0.005 0.000 2.255 322 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 322 V C 1.945 178.051 176.094 0.020 0.000 1.051 322 V CA 1.831 64.139 62.300 0.013 0.000 1.018 322 V CB -0.529 31.310 31.823 0.027 0.000 0.641 322 V HN 0.278 nan 8.190 nan 0.000 0.445 323 N N -0.075 118.640 118.700 0.024 0.000 2.104 323 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 323 N C 1.912 177.435 175.510 0.022 0.000 1.024 323 N CA 1.996 55.064 53.050 0.030 0.000 0.853 323 N CB -0.649 37.855 38.487 0.028 0.000 1.008 323 N HN 0.475 nan 8.380 nan 0.000 0.424 324 T N 1.849 116.411 114.554 0.013 0.000 2.652 324 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 324 T C 2.088 176.788 174.700 0.001 0.000 1.039 324 T CA 0.843 62.949 62.100 0.010 0.000 1.153 324 T CB -0.212 68.660 68.868 0.007 0.000 0.863 324 T HN 0.194 nan 8.240 nan 0.000 0.428 325 I N 0.929 121.490 120.570 -0.014 0.000 2.286 325 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 325 I C 2.783 178.871 176.117 -0.048 0.000 1.115 325 I CA 0.899 62.172 61.300 -0.045 0.000 1.392 325 I CB -0.449 37.513 38.000 -0.063 0.000 1.065 325 I HN 0.250 nan 8.210 nan 0.000 0.418 326 S N 0.895 116.586 115.700 -0.015 0.000 2.368 326 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 326 S C 2.067 176.676 174.600 0.016 0.000 1.030 326 S CA 1.476 59.678 58.200 0.004 0.000 0.999 326 S CB -0.074 63.151 63.200 0.042 0.000 0.844 326 S HN 0.318 nan 8.310 nan 0.000 0.459 327 K N 0.273 120.687 120.400 0.024 0.000 2.032 327 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 327 K C 2.033 178.660 176.600 0.044 0.000 1.048 327 K CA 1.580 57.889 56.287 0.037 0.000 0.927 327 K CB -0.483 32.037 32.500 0.034 0.000 0.712 327 K HN 0.249 nan 8.250 nan 0.000 0.441 328 V N 1.649 121.583 119.914 0.035 0.000 2.324 328 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 328 V C 2.189 178.348 176.094 0.109 0.000 1.060 328 V CA 1.698 64.040 62.300 0.070 0.000 1.042 328 V CB -0.396 31.449 31.823 0.038 0.000 0.650 328 V HN 0.308 nan 8.190 nan 0.000 0.450 329 L N 0.019 121.249 121.223 0.012 0.000 2.072 329 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 329 L C 2.059 178.987 176.870 0.098 0.000 1.079 329 L CA 1.934 56.787 54.840 0.022 0.000 0.752 329 L CB -0.835 41.148 42.059 -0.125 0.000 0.906 329 L HN 0.263 nan 8.230 nan 0.000 0.436 330 D N 0.024 120.469 120.400 0.075 0.000 2.178 330 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 330 D C 0.463 176.812 176.300 0.083 0.000 0.980 330 D CA 0.874 54.923 54.000 0.081 0.000 0.842 330 D CB -0.294 40.547 40.800 0.069 0.000 0.948 330 D HN 0.398 nan 8.370 nan 0.000 0.472 331 N N 1.162 119.916 118.700 0.090 0.000 3.245 331 N HA 0.214 4.954 4.740 -0.000 0.000 0.296 331 N C 0.600 176.168 175.510 0.097 0.000 1.254 331 N CA -0.111 52.986 53.050 0.078 0.000 1.190 331 N CB 0.670 39.198 38.487 0.069 0.000 1.460 331 N HN 0.031 nan 8.380 nan 0.000 0.538 332 A N 2.472 125.347 122.820 0.092 0.000 2.603 332 A HA 0.061 4.381 4.320 -0.000 0.000 0.179 332 A C -1.038 176.552 177.584 0.009 0.000 1.156 332 A CA 0.923 53.006 52.037 0.077 0.000 0.871 332 A CB -1.507 17.533 19.000 0.067 0.000 0.884 332 A HN 0.301 nan 8.150 nan 0.000 0.553 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 333 P CB 0.000 31.685 31.700 -0.025 0.000 0.726