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 3hl4_1_B DATA FIRST_RESID 40 DATA SEQUENCE GLRQPAPFSD EIEVDFSKPY VRVTMEEACR GTPCERPVRV YADGIFDLFH DATA SEQUENCE SGHARALMQA KNLFPNTYLI VGVCSDELTH NFKGFTVMNE NERYDAVQHC DATA SEQUENCE RYVDEVVRNA PWTLTPEFLA EHRIDFVAHD DIPYSSAGSD DVYKHIKEAG DATA SEQUENCE MFAPTQRTEG ISTSDIITRI VRDYDVY 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 40 G C 0.000 174.884 174.900 -0.027 0.000 0.946 40 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 41 L N -0.071 121.130 121.223 -0.037 0.000 2.333 41 L HA 0.703 5.043 4.340 0.000 0.000 0.263 41 L C 0.940 177.788 176.870 -0.037 0.000 1.014 41 L CA -0.831 53.985 54.840 -0.040 0.000 0.820 41 L CB 2.736 44.761 42.059 -0.056 0.000 1.352 41 L HN 0.517 nan 8.230 nan 0.000 0.421 42 R N -0.721 119.759 120.500 -0.033 0.000 2.435 42 R HA 0.225 4.565 4.340 0.000 0.000 0.221 42 R C -0.343 175.942 176.300 -0.025 0.000 0.885 42 R CA -0.137 55.947 56.100 -0.027 0.000 1.018 42 R CB 0.923 31.210 30.300 -0.022 0.000 1.259 42 R HN 0.471 nan 8.270 nan 0.000 0.597 43 Q N 0.495 120.275 119.800 -0.034 0.000 2.399 43 Q HA 0.422 4.763 4.340 0.000 0.000 0.276 43 Q C -2.459 173.506 176.000 -0.058 0.000 1.098 43 Q CA -2.221 53.559 55.803 -0.037 0.000 0.827 43 Q CB 1.326 30.038 28.738 -0.044 0.000 1.386 43 Q HN -0.066 nan 8.270 nan 0.000 0.443 44 P HA 0.143 nan 4.420 nan 0.000 0.269 44 P C -0.974 176.192 177.300 -0.223 0.000 1.217 44 P CA -0.234 62.767 63.100 -0.165 0.000 0.783 44 P CB 0.319 31.861 31.700 -0.265 0.000 0.898 45 A N 3.562 126.212 122.820 -0.283 0.000 2.520 45 A HA 0.290 4.610 4.320 0.000 0.000 0.245 45 A C -1.855 175.513 177.584 -0.361 0.000 1.072 45 A CA -0.786 51.079 52.037 -0.286 0.000 0.761 45 A CB -1.122 17.695 19.000 -0.304 0.000 1.004 45 A HN 0.425 nan 8.150 nan 0.000 0.499 46 P HA 0.229 nan 4.420 nan 0.000 0.274 46 P C -0.579 176.544 177.300 -0.295 0.000 1.237 46 P CA -0.151 62.793 63.100 -0.260 0.000 0.793 46 P CB 0.371 32.015 31.700 -0.092 0.000 0.977 47 F N 0.195 120.100 119.950 -0.075 0.000 2.506 47 F HA 0.034 4.562 4.527 0.001 0.000 0.351 47 F C 2.407 178.190 175.800 -0.029 0.000 1.136 47 F CA 0.415 58.369 58.000 -0.077 0.000 1.298 47 F CB -0.426 38.519 39.000 -0.093 0.000 1.145 47 F HN 0.288 nan 8.300 nan 0.000 0.593 48 S N 0.400 116.229 115.700 0.215 0.000 2.402 48 S HA -0.204 4.266 4.470 0.000 0.000 0.233 48 S C 1.577 176.258 174.600 0.136 0.000 1.030 48 S CA 1.794 60.094 58.200 0.166 0.000 1.003 48 S CB -0.330 62.987 63.200 0.195 0.000 0.813 48 S HN 0.647 nan 8.310 nan 0.000 0.477 49 D N 0.993 121.470 120.400 0.128 0.000 2.264 49 D HA -0.057 4.583 4.640 0.000 0.000 0.208 49 D C 1.473 177.816 176.300 0.072 0.000 0.966 49 D CA 0.732 54.781 54.000 0.081 0.000 0.864 49 D CB -0.336 40.494 40.800 0.051 0.000 0.933 49 D HN 0.666 nan 8.370 nan 0.000 0.499 50 E N -0.020 120.236 120.200 0.093 0.000 2.511 50 E HA 0.068 4.418 4.350 0.000 0.000 0.196 50 E C 0.151 176.772 176.600 0.035 0.000 1.066 50 E CA 0.115 56.553 56.400 0.063 0.000 0.871 50 E CB 0.350 30.090 29.700 0.066 0.000 0.863 50 E HN 0.252 nan 8.360 nan 0.000 0.520 51 I N 2.802 123.391 120.570 0.033 0.000 2.362 51 I HA 0.000 4.171 4.170 0.000 0.000 0.289 51 I C 0.268 176.364 176.117 -0.035 0.000 0.994 51 I CA -0.838 60.468 61.300 0.009 0.000 1.158 51 I CB 1.270 39.292 38.000 0.037 0.000 1.315 51 I HN -0.038 nan 8.210 nan 0.000 0.451 52 E N 7.121 127.288 120.200 -0.055 0.000 2.415 52 E HA 0.102 4.452 4.350 0.000 0.000 0.260 52 E C -1.090 175.407 176.600 -0.173 0.000 1.016 52 E CA -0.074 56.267 56.400 -0.099 0.000 0.924 52 E CB 1.177 30.831 29.700 -0.077 0.000 0.961 52 E HN 0.265 nan 8.360 nan 0.000 0.459 53 V N 3.952 123.691 119.914 -0.290 0.000 2.376 53 V HA 0.034 4.154 4.120 0.000 0.000 0.287 53 V C -0.293 175.407 176.094 -0.657 0.000 1.015 53 V CA -0.874 61.142 62.300 -0.474 0.000 0.834 53 V CB 1.424 32.909 31.823 -0.563 0.000 1.001 53 V HN 0.662 nan 8.190 nan 0.000 0.428 54 D N 3.766 123.905 120.400 -0.434 0.000 2.363 54 D HA 0.151 4.792 4.640 0.000 0.000 0.263 54 D C 0.414 176.490 176.300 -0.373 0.000 1.258 54 D CA 0.180 53.978 54.000 -0.337 0.000 0.907 54 D CB 0.588 41.285 40.800 -0.172 0.000 1.107 54 D HN 0.382 nan 8.370 nan 0.000 0.495 55 F N 1.255 121.171 119.950 -0.055 0.000 2.765 55 F HA 0.084 4.611 4.527 0.001 0.000 0.302 55 F C 2.431 178.210 175.800 -0.036 0.000 1.111 55 F CA -0.117 57.851 58.000 -0.053 0.000 1.359 55 F CB -0.094 38.869 39.000 -0.062 0.000 1.097 55 F HN 0.276 nan 8.300 nan 0.000 0.577 56 S N 0.095 115.853 115.700 0.095 0.000 2.786 56 S HA 0.066 4.537 4.470 0.000 0.000 0.223 56 S C 0.533 175.154 174.600 0.036 0.000 0.956 56 S CA 0.187 58.420 58.200 0.056 0.000 0.961 56 S CB -0.650 62.564 63.200 0.023 0.000 0.784 56 S HN 0.157 nan 8.310 nan 0.000 0.519 57 K N 2.522 122.950 120.400 0.047 0.000 2.483 57 K HA 0.366 4.686 4.320 0.000 0.000 0.256 57 K C -2.935 173.711 176.600 0.077 0.000 0.961 57 K CA -1.994 54.313 56.287 0.033 0.000 0.873 57 K CB 1.622 34.119 32.500 -0.006 0.000 1.107 57 K HN 0.026 nan 8.250 nan 0.000 0.432 58 P HA -0.117 nan 4.420 nan 0.000 0.269 58 P C -0.907 176.479 177.300 0.143 0.000 1.209 58 P CA -0.238 62.916 63.100 0.089 0.000 0.776 58 P CB 0.258 31.986 31.700 0.047 0.000 0.876 59 Y N 3.794 124.096 120.300 0.004 0.000 2.730 59 Y HA 0.201 4.751 4.550 0.000 0.000 0.357 59 Y C -0.657 175.227 175.900 -0.028 0.000 1.167 59 Y CA -0.334 57.759 58.100 -0.012 0.000 1.579 59 Y CB -0.633 37.818 38.460 -0.014 0.000 1.262 59 Y HN -0.018 nan 8.280 nan 0.000 0.510 60 V N 8.015 127.902 119.914 -0.044 0.000 2.376 60 V HA 0.421 4.542 4.120 0.000 0.000 0.287 60 V C 0.106 176.070 176.094 -0.216 0.000 1.015 60 V CA -1.057 61.136 62.300 -0.178 0.000 0.834 60 V CB 1.197 32.970 31.823 -0.084 0.000 1.001 60 V HN 0.575 nan 8.190 nan 0.000 0.428 61 R N 2.087 122.367 120.500 -0.367 0.000 2.582 61 R HA 0.513 4.853 4.340 0.000 0.000 0.271 61 R C -0.361 175.809 176.300 -0.216 0.000 1.078 61 R CA -0.317 55.592 56.100 -0.317 0.000 1.127 61 R CB 1.847 31.893 30.300 -0.422 0.000 1.038 61 R HN 0.502 nan 8.270 nan 0.000 0.500 62 V N 1.956 121.748 119.914 -0.204 0.000 2.716 62 V HA 0.238 4.358 4.120 0.000 0.000 0.304 62 V C 0.308 176.352 176.094 -0.083 0.000 1.053 62 V CA -0.258 61.972 62.300 -0.117 0.000 0.984 62 V CB 1.919 33.695 31.823 -0.078 0.000 1.021 62 V HN 0.996 nan 8.190 nan 0.000 0.467 63 T N 3.947 118.502 114.554 0.002 0.000 2.874 63 T HA 0.244 4.594 4.350 0.000 0.000 0.281 63 T C 1.270 176.092 174.700 0.203 0.000 0.994 63 T CA -0.612 61.547 62.100 0.098 0.000 1.015 63 T CB 0.927 69.825 68.868 0.049 0.000 1.028 63 T HN 0.556 nan 8.240 nan 0.000 0.523 64 M N 0.489 120.257 119.600 0.280 0.000 2.108 64 M HA -0.150 4.330 4.480 0.000 0.000 0.257 64 M C 2.036 178.353 176.300 0.028 0.000 1.071 64 M CA 1.945 57.294 55.300 0.081 0.000 1.093 64 M CB -1.364 31.289 32.600 0.088 0.000 1.345 64 M HN 0.760 nan 8.290 nan 0.000 0.403 65 E N 0.258 120.487 120.200 0.048 0.000 2.047 65 E HA -0.161 4.189 4.350 0.000 0.000 0.191 65 E C 1.894 178.504 176.600 0.016 0.000 0.987 65 E CA 1.397 57.817 56.400 0.033 0.000 0.799 65 E CB -0.234 29.484 29.700 0.031 0.000 0.752 65 E HN 0.586 nan 8.360 nan 0.000 0.449 66 E N 0.410 120.613 120.200 0.005 0.000 2.106 66 E HA -0.106 4.244 4.350 0.000 0.000 0.192 66 E C 2.045 178.623 176.600 -0.037 0.000 0.984 66 E CA 0.872 57.266 56.400 -0.010 0.000 0.806 66 E CB -0.175 29.516 29.700 -0.015 0.000 0.750 66 E HN 0.254 nan 8.360 nan 0.000 0.458 67 A N 1.033 123.791 122.820 -0.104 0.000 1.883 67 A HA -0.209 4.111 4.320 0.000 0.000 0.217 67 A C 2.389 179.932 177.584 -0.068 0.000 1.186 67 A CA 1.358 53.214 52.037 -0.303 0.000 0.624 67 A CB -0.939 17.482 19.000 -0.964 0.000 0.822 67 A HN 0.399 nan 8.150 nan 0.000 0.444 68 C N -1.143 118.197 119.300 0.066 0.000 2.432 68 C HA 0.010 4.470 4.460 0.000 0.000 0.280 68 C C 2.740 177.789 174.990 0.100 0.000 1.353 68 C CA 0.735 59.861 59.018 0.181 0.000 1.766 68 C CB -1.358 26.470 27.740 0.147 0.000 1.924 68 C HN 0.544 nan 8.230 nan 0.000 0.509 69 R N 0.472 121.005 120.500 0.055 0.000 2.148 69 R HA 0.171 4.511 4.340 0.000 0.000 0.223 69 R C 0.895 177.220 176.300 0.041 0.000 1.088 69 R CA 1.021 57.144 56.100 0.039 0.000 0.985 69 R CB -0.191 30.122 30.300 0.023 0.000 0.880 69 R HN 0.586 nan 8.270 nan 0.000 0.451 70 G N 1.224 110.052 108.800 0.047 0.000 3.444 70 G HA2 -0.178 3.783 3.960 0.000 0.000 0.685 70 G HA3 -0.178 3.783 3.960 0.000 0.000 0.685 70 G C -0.204 174.713 174.900 0.028 0.000 1.145 70 G CA -0.367 44.762 45.100 0.049 0.000 0.973 70 G HN 0.175 nan 8.290 nan 0.000 0.525 71 T N 1.526 116.095 114.554 0.026 0.000 2.899 71 T HA 0.765 5.115 4.350 0.000 0.000 0.284 71 T C -1.959 172.752 174.700 0.018 0.000 1.004 71 T CA -1.474 60.634 62.100 0.013 0.000 1.043 71 T CB 1.705 70.577 68.868 0.006 0.000 1.013 71 T HN 0.425 nan 8.240 nan 0.000 0.518 72 P HA 0.122 nan 4.420 nan 0.000 0.266 72 P C 0.900 178.207 177.300 0.013 0.000 1.193 72 P CA -0.488 62.617 63.100 0.008 0.000 0.770 72 P CB 0.055 31.755 31.700 -0.000 0.000 0.836 73 C N 1.819 121.128 119.300 0.015 0.000 2.385 73 C HA -0.203 4.257 4.460 0.000 0.000 0.275 73 C C 2.260 177.257 174.990 0.011 0.000 1.199 73 C CA 1.776 60.805 59.018 0.019 0.000 1.782 73 C CB -1.612 26.137 27.740 0.015 0.000 2.068 73 C HN 0.753 nan 8.230 nan 0.000 0.471 74 E N 0.317 120.516 120.200 -0.002 0.000 2.511 74 E HA -0.106 4.244 4.350 0.000 0.000 0.196 74 E C 1.248 177.829 176.600 -0.031 0.000 1.066 74 E CA 0.461 56.850 56.400 -0.018 0.000 0.871 74 E CB -0.046 29.641 29.700 -0.023 0.000 0.863 74 E HN 0.489 nan 8.360 nan 0.000 0.520 75 R N 1.771 122.260 120.500 -0.018 0.000 2.681 75 R HA 0.265 4.606 4.340 0.000 0.000 0.277 75 R C -2.701 173.599 176.300 -0.000 0.000 1.563 75 R CA -2.647 53.439 56.100 -0.024 0.000 1.673 75 R CB 0.445 30.732 30.300 -0.022 0.000 1.258 75 R HN -0.022 nan 8.270 nan 0.000 0.650 76 P HA -0.017 nan 4.420 nan 0.000 0.269 76 P C -0.305 177.044 177.300 0.082 0.000 1.215 76 P CA -0.093 63.052 63.100 0.075 0.000 0.780 76 P CB 0.916 32.693 31.700 0.129 0.000 0.898 77 V N 4.396 124.383 119.914 0.121 0.000 2.479 77 V HA 0.065 4.186 4.120 0.000 0.000 0.281 77 V C 1.258 177.500 176.094 0.247 0.000 1.031 77 V CA 0.200 62.581 62.300 0.135 0.000 1.038 77 V CB -0.631 31.226 31.823 0.057 0.000 0.981 77 V HN 0.419 nan 8.190 nan 0.000 0.478 78 R N 3.870 124.502 120.500 0.220 0.000 2.198 78 R HA 0.552 4.892 4.340 0.000 0.000 0.339 78 R C -0.967 175.529 176.300 0.326 0.000 1.020 78 R CA -0.388 55.881 56.100 0.282 0.000 0.864 78 R CB 1.425 31.838 30.300 0.189 0.000 1.105 78 R HN 0.538 nan 8.270 nan 0.000 0.463 79 V N 4.194 124.325 119.914 0.362 0.000 2.483 79 V HA 0.250 4.370 4.120 0.000 0.000 0.295 79 V C -0.912 175.388 176.094 0.344 0.000 1.035 79 V CA -0.835 61.687 62.300 0.370 0.000 0.896 79 V CB 1.456 33.478 31.823 0.333 0.000 0.986 79 V HN 0.579 nan 8.190 nan 0.000 0.447 80 Y N 3.746 124.165 120.300 0.198 0.000 2.335 80 Y HA 0.740 5.290 4.550 0.000 0.000 0.338 80 Y C 0.008 176.003 175.900 0.157 0.000 0.977 80 Y CA -0.625 57.580 58.100 0.176 0.000 1.114 80 Y CB 1.474 40.060 38.460 0.210 0.000 1.182 80 Y HN 0.706 nan 8.280 nan 0.000 0.463 81 A N 5.725 128.365 122.820 -0.300 0.000 2.330 81 A HA 0.588 4.908 4.320 0.000 0.000 0.313 81 A C -1.428 175.923 177.584 -0.388 0.000 1.124 81 A CA -0.693 51.213 52.037 -0.219 0.000 0.774 81 A CB 0.533 19.517 19.000 -0.026 0.000 1.198 81 A HN 0.765 nan 8.150 nan 0.000 0.465 82 D N 1.025 121.316 120.400 -0.183 0.000 2.392 82 D HA 0.831 5.472 4.640 0.000 0.000 0.246 82 D C 0.127 176.426 176.300 -0.002 0.000 1.013 82 D CA -0.241 53.705 54.000 -0.091 0.000 0.993 82 D CB 1.639 42.422 40.800 -0.029 0.000 1.219 82 D HN 1.014 nan 8.370 nan 0.000 0.538 83 G N -1.178 107.558 108.800 -0.108 0.000 2.328 83 G HA2 0.312 4.273 3.960 0.000 0.000 0.295 83 G HA3 0.312 4.273 3.960 0.000 0.000 0.295 83 G C -0.153 174.508 174.900 -0.399 0.000 1.413 83 G CA -0.692 44.034 45.100 -0.624 0.000 0.817 83 G HN 0.296 nan 8.290 nan 0.000 0.546 84 I N -0.627 119.709 120.570 -0.390 0.000 2.429 84 I HA 0.241 4.411 4.170 0.000 0.000 0.247 84 I C 1.706 177.802 176.117 -0.035 0.000 1.099 84 I CA 0.283 61.533 61.300 -0.083 0.000 1.422 84 I CB -1.399 36.623 38.000 0.036 0.000 1.112 84 I HN 0.623 nan 8.210 nan 0.000 0.430 85 F N 1.150 121.022 119.950 -0.130 0.000 3.080 85 F HA -0.231 4.297 4.527 0.001 0.000 0.292 85 F C 0.249 175.988 175.800 -0.101 0.000 0.891 85 F CA -0.063 57.701 58.000 -0.394 0.000 1.086 85 F CB -2.506 36.386 39.000 -0.179 0.000 1.095 85 F HN 0.116 nan 8.300 nan 0.000 0.633 86 D N 0.997 121.471 120.400 0.123 0.000 2.390 86 D HA 0.433 5.073 4.640 0.000 0.000 0.249 86 D C 0.853 177.318 176.300 0.276 0.000 1.144 86 D CA 0.132 54.233 54.000 0.168 0.000 0.880 86 D CB 0.475 41.351 40.800 0.126 0.000 1.182 86 D HN 0.300 nan 8.370 nan 0.000 0.451 87 L N 3.173 124.540 121.223 0.240 0.000 3.660 87 L HA -0.274 4.066 4.340 0.000 0.000 0.440 87 L C 0.057 177.156 176.870 0.382 0.000 1.262 87 L CA -0.289 54.718 54.840 0.279 0.000 0.837 87 L CB -1.756 40.458 42.059 0.259 0.000 1.689 87 L HN 0.487 nan 8.230 nan 0.000 0.890 88 F N 2.513 122.578 119.950 0.191 0.000 2.460 88 F HA 0.054 4.581 4.527 -0.000 0.000 0.413 88 F C 1.179 177.140 175.800 0.267 0.000 0.967 88 F CA 0.800 58.923 58.000 0.205 0.000 1.122 88 F CB 0.120 39.162 39.000 0.070 0.000 0.927 88 F HN 0.386 nan 8.300 nan 0.000 0.527 89 H N 1.227 120.267 119.070 -0.050 0.000 2.906 89 H HA 0.493 5.050 4.556 0.000 0.000 0.337 89 H C 0.719 175.845 175.328 -0.337 0.000 1.257 89 H CA -0.637 55.311 56.048 -0.166 0.000 1.192 89 H CB 0.378 30.075 29.762 -0.110 0.000 1.912 89 H HN 0.206 nan 8.280 nan 0.000 0.573 90 S N -0.467 115.268 115.700 0.058 0.000 2.399 90 S HA -0.095 4.375 4.470 0.000 0.000 0.231 90 S C 2.167 176.781 174.600 0.024 0.000 1.022 90 S CA 1.253 59.454 58.200 0.002 0.000 0.983 90 S CB -0.805 62.405 63.200 0.017 0.000 0.803 90 S HN 0.820 nan 8.310 nan 0.000 0.480 91 G N 0.884 109.790 108.800 0.177 0.000 2.446 91 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 91 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 91 G C 1.016 175.891 174.900 -0.042 0.000 1.168 91 G CA 0.975 46.113 45.100 0.064 0.000 0.771 91 G HN 0.596 nan 8.290 nan 0.000 0.551 92 H N 0.400 119.346 119.070 -0.206 0.000 2.321 92 H HA 0.110 4.666 4.556 0.000 0.000 0.300 92 H C 2.944 178.187 175.328 -0.142 0.000 1.087 92 H CA 0.932 56.847 56.048 -0.222 0.000 1.319 92 H CB 0.072 29.519 29.762 -0.524 0.000 1.379 92 H HN 0.433 nan 8.280 nan 0.000 0.501 93 A N 0.999 123.720 122.820 -0.165 0.000 1.930 93 A HA -0.143 4.178 4.320 0.000 0.000 0.217 93 A C 2.197 179.842 177.584 0.102 0.000 1.175 93 A CA 1.253 53.331 52.037 0.068 0.000 0.627 93 A CB -0.256 18.800 19.000 0.094 0.000 0.815 93 A HN 0.307 nan 8.150 nan 0.000 0.443 94 R N -0.562 119.942 120.500 0.008 0.000 2.148 94 R HA 0.015 4.355 4.340 0.000 0.000 0.223 94 R C 2.384 178.630 176.300 -0.091 0.000 1.088 94 R CA 0.948 57.007 56.100 -0.068 0.000 0.985 94 R CB -0.348 29.918 30.300 -0.057 0.000 0.880 94 R HN 0.512 nan 8.270 nan 0.000 0.451 95 A N 1.132 123.935 122.820 -0.029 0.000 1.898 95 A HA -0.114 4.207 4.320 0.000 0.000 0.216 95 A C 2.089 179.655 177.584 -0.029 0.000 1.181 95 A CA 1.091 53.109 52.037 -0.032 0.000 0.620 95 A CB -0.432 18.573 19.000 0.008 0.000 0.819 95 A HN 0.167 nan 8.150 nan 0.000 0.442 96 L N -1.236 120.013 121.223 0.043 0.000 2.056 96 L HA -0.161 4.179 4.340 0.000 0.000 0.207 96 L C 2.799 179.613 176.870 -0.094 0.000 1.078 96 L CA 1.623 56.492 54.840 0.048 0.000 0.749 96 L CB -0.569 41.598 42.059 0.180 0.000 0.901 96 L HN 0.569 nan 8.230 nan 0.000 0.433 97 M N -0.001 119.399 119.600 -0.333 0.000 2.080 97 M HA -0.303 4.177 4.480 0.000 0.000 0.260 97 M C 2.349 178.404 176.300 -0.408 0.000 1.068 97 M CA 1.956 56.759 55.300 -0.829 0.000 1.109 97 M CB -0.109 31.785 32.600 -1.177 0.000 1.342 97 M HN 0.242 nan 8.290 nan 0.000 0.405 98 Q N 0.049 119.682 119.800 -0.278 0.000 2.061 98 Q HA -0.181 4.160 4.340 0.000 0.000 0.204 98 Q C 2.194 178.069 176.000 -0.209 0.000 0.984 98 Q CA 2.014 57.685 55.803 -0.219 0.000 0.846 98 Q CB -0.449 28.180 28.738 -0.181 0.000 0.902 98 Q HN 0.743 nan 8.270 nan 0.000 0.421 99 A N 1.286 124.008 122.820 -0.165 0.000 1.908 99 A HA -0.254 4.066 4.320 0.000 0.000 0.218 99 A C 2.051 179.575 177.584 -0.101 0.000 1.181 99 A CA 1.893 53.852 52.037 -0.130 0.000 0.627 99 A CB -0.428 18.534 19.000 -0.063 0.000 0.818 99 A HN 0.115 nan 8.150 nan 0.000 0.445 100 K N 0.494 120.845 120.400 -0.082 0.000 2.211 100 K HA -0.026 4.294 4.320 0.000 0.000 0.203 100 K C 1.201 177.763 176.600 -0.063 0.000 1.050 100 K CA 1.498 57.766 56.287 -0.031 0.000 0.945 100 K CB -0.294 32.211 32.500 0.008 0.000 0.732 100 K HN 0.514 nan 8.250 nan 0.000 0.451 101 N N 0.231 118.845 118.700 -0.144 0.000 2.336 101 N HA 0.047 4.787 4.740 0.000 0.000 0.189 101 N C 1.086 176.443 175.510 -0.255 0.000 1.113 101 N CA 0.111 53.067 53.050 -0.156 0.000 0.858 101 N CB 0.274 38.664 38.487 -0.163 0.000 0.970 101 N HN 0.176 nan 8.380 nan 0.000 0.471 102 L N -0.302 120.675 121.223 -0.410 0.000 2.079 102 L HA -0.082 4.258 4.340 0.000 0.000 0.210 102 L C -0.066 176.169 176.870 -1.057 0.000 1.081 102 L CA 1.349 55.680 54.840 -0.849 0.000 0.752 102 L CB -0.121 41.200 42.059 -1.230 0.000 0.896 102 L HN -0.012 nan 8.230 nan 0.000 0.433 103 F N -3.069 116.849 119.950 -0.053 0.000 2.613 103 F HA 0.369 4.896 4.527 -0.000 0.000 0.314 103 F C -1.786 174.012 175.800 -0.004 0.000 1.075 103 F CA -2.254 55.727 58.000 -0.032 0.000 0.945 103 F CB 0.088 39.082 39.000 -0.010 0.000 1.310 103 F HN -0.415 nan 8.300 nan 0.000 0.467 104 P HA -0.083 nan 4.420 nan 0.000 0.221 104 P C -0.271 177.098 177.300 0.115 0.000 1.150 104 P CA 1.338 64.505 63.100 0.112 0.000 0.800 104 P CB 0.228 31.982 31.700 0.089 0.000 0.787 105 N N -0.637 118.153 118.700 0.150 0.000 2.617 105 N HA 0.173 4.914 4.740 0.000 0.000 0.263 105 N C -1.452 174.168 175.510 0.182 0.000 1.074 105 N CA -0.157 52.972 53.050 0.131 0.000 0.841 105 N CB 0.369 38.913 38.487 0.096 0.000 1.221 105 N HN -0.300 nan 8.380 nan 0.000 0.529 106 T N 2.360 117.032 114.554 0.196 0.000 2.863 106 T HA 0.309 4.659 4.350 0.000 0.000 0.285 106 T C -1.497 173.350 174.700 0.244 0.000 1.009 106 T CA -0.319 61.932 62.100 0.251 0.000 0.989 106 T CB 1.068 70.078 68.868 0.236 0.000 1.004 106 T HN 0.330 nan 8.240 nan 0.000 0.455 107 Y N 3.285 123.660 120.300 0.125 0.000 2.326 107 Y HA 0.651 5.201 4.550 -0.000 0.000 0.331 107 Y C -1.360 174.603 175.900 0.105 0.000 0.962 107 Y CA -1.298 56.856 58.100 0.091 0.000 1.167 107 Y CB 0.839 39.343 38.460 0.073 0.000 1.148 107 Y HN 0.509 nan 8.280 nan 0.000 0.463 108 L N 7.926 129.053 121.223 -0.159 0.000 2.272 108 L HA 0.603 4.943 4.340 0.000 0.000 0.289 108 L C -1.401 175.379 176.870 -0.149 0.000 1.032 108 L CA -0.365 54.439 54.840 -0.060 0.000 0.810 108 L CB 0.680 42.710 42.059 -0.047 0.000 1.205 108 L HN 0.609 nan 8.230 nan 0.000 0.422 109 I N 5.712 126.303 120.570 0.036 0.000 2.378 109 I HA 0.429 4.599 4.170 0.000 0.000 0.291 109 I C -0.736 175.380 176.117 -0.000 0.000 0.992 109 I CA -0.717 60.626 61.300 0.071 0.000 1.154 109 I CB 1.824 39.998 38.000 0.290 0.000 1.315 109 I HN 0.247 nan 8.210 nan 0.000 0.448 110 V N 5.203 125.068 119.914 -0.081 0.000 2.384 110 V HA 0.590 4.710 4.120 0.000 0.000 0.287 110 V C 0.523 176.561 176.094 -0.093 0.000 1.020 110 V CA -0.559 61.636 62.300 -0.175 0.000 0.850 110 V CB 1.532 33.209 31.823 -0.242 0.000 0.987 110 V HN 0.878 nan 8.190 nan 0.000 0.436 111 G N 3.482 112.181 108.800 -0.168 0.000 2.348 111 G HA2 0.598 4.558 3.960 0.000 0.000 0.312 111 G HA3 0.598 4.558 3.960 0.000 0.000 0.312 111 G C -0.999 174.031 174.900 0.217 0.000 1.126 111 G CA -0.371 44.816 45.100 0.144 0.000 0.865 111 G HN 0.551 nan 8.290 nan 0.000 0.474 112 V N 1.750 121.826 119.914 0.270 0.000 2.487 112 V HA 0.271 4.391 4.120 0.000 0.000 0.298 112 V C 0.081 176.397 176.094 0.370 0.000 1.028 112 V CA -0.898 61.633 62.300 0.386 0.000 0.860 112 V CB 1.354 33.475 31.823 0.497 0.000 0.991 112 V HN 0.908 nan 8.190 nan 0.000 0.427 113 C N 3.504 122.975 119.300 0.285 0.000 2.534 113 C HA 0.527 4.987 4.460 0.000 0.000 0.385 113 C C 1.305 176.441 174.990 0.244 0.000 1.264 113 C CA -0.439 58.745 59.018 0.278 0.000 2.342 113 C CB 0.832 28.775 27.740 0.339 0.000 2.564 113 C HN 1.030 nan 8.230 nan 0.000 0.603 114 S N 1.786 117.610 115.700 0.207 0.000 2.600 114 S HA 0.093 4.563 4.470 0.000 0.000 0.265 114 S C 0.733 175.301 174.600 -0.053 0.000 1.325 114 S CA -0.219 58.040 58.200 0.098 0.000 1.002 114 S CB 0.556 63.812 63.200 0.093 0.000 0.921 114 S HN 0.737 nan 8.310 nan 0.000 0.554 115 D N 0.723 121.010 120.400 -0.188 0.000 2.104 115 D HA -0.161 4.479 4.640 0.000 0.000 0.194 115 D C 1.749 177.712 176.300 -0.562 0.000 0.994 115 D CA 1.613 55.333 54.000 -0.467 0.000 0.830 115 D CB -0.364 40.172 40.800 -0.439 0.000 0.959 115 D HN 0.852 nan 8.370 nan 0.000 0.452 116 E N 0.253 120.291 120.200 -0.271 0.000 2.038 116 E HA -0.199 4.151 4.350 0.000 0.000 0.195 116 E C 2.233 178.696 176.600 -0.228 0.000 1.000 116 E CA 0.718 57.004 56.400 -0.191 0.000 0.803 116 E CB -0.044 29.597 29.700 -0.098 0.000 0.750 116 E HN 0.031 nan 8.360 nan 0.000 0.448 117 L N 0.845 121.971 121.223 -0.162 0.000 2.012 117 L HA -0.198 4.142 4.340 0.000 0.000 0.210 117 L C 2.594 179.279 176.870 -0.309 0.000 1.073 117 L CA 2.087 56.809 54.840 -0.196 0.000 0.748 117 L CB -1.048 41.087 42.059 0.127 0.000 0.891 117 L HN 0.202 nan 8.230 nan 0.000 0.431 118 T N -2.111 112.386 114.554 -0.095 0.000 2.708 118 T HA -0.221 4.129 4.350 0.000 0.000 0.266 118 T C 1.738 176.429 174.700 -0.015 0.000 1.037 118 T CA 1.732 63.847 62.100 0.025 0.000 1.146 118 T CB -0.490 68.439 68.868 0.102 0.000 0.865 118 T HN 0.524 nan 8.240 nan 0.000 0.435 119 H N 0.855 119.874 119.070 -0.084 0.000 2.353 119 H HA -0.024 4.532 4.556 0.000 0.000 0.300 119 H C 2.415 177.640 175.328 -0.172 0.000 1.090 119 H CA 0.866 56.872 56.048 -0.069 0.000 1.327 119 H CB 0.020 29.761 29.762 -0.035 0.000 1.383 119 H HN 0.192 nan 8.280 nan 0.000 0.508 120 N N 0.239 118.794 118.700 -0.242 0.000 2.166 120 N HA -0.111 4.629 4.740 0.000 0.000 0.186 120 N C 1.014 176.174 175.510 -0.584 0.000 1.019 120 N CA 1.194 53.931 53.050 -0.522 0.000 0.856 120 N CB -0.071 37.867 38.487 -0.916 0.000 0.993 120 N HN 0.256 nan 8.380 nan 0.000 0.426 121 F N -0.378 119.322 119.950 -0.417 0.000 2.712 121 F HA 0.334 4.861 4.527 0.000 0.000 0.297 121 F C 2.051 177.740 175.800 -0.186 0.000 1.114 121 F CA 0.060 57.754 58.000 -0.511 0.000 1.305 121 F CB 0.233 38.436 39.000 -1.329 0.000 1.086 121 F HN -0.074 nan 8.300 nan 0.000 0.599 122 K N -0.871 119.594 120.400 0.109 0.000 2.410 122 K HA 0.524 4.844 4.320 0.000 0.000 0.204 122 K C 0.822 177.544 176.600 0.203 0.000 1.268 122 K CA 0.884 57.340 56.287 0.283 0.000 0.896 122 K CB 0.929 33.734 32.500 0.509 0.000 1.401 122 K HN 0.206 nan 8.250 nan 0.000 0.479 123 G N 0.168 109.090 108.800 0.204 0.000 2.356 123 G HA2 0.039 4.000 3.960 0.000 0.000 0.266 123 G HA3 0.039 4.000 3.960 0.000 0.000 0.266 123 G C -1.896 173.184 174.900 0.301 0.000 1.312 123 G CA -0.670 44.557 45.100 0.212 0.000 0.922 123 G HN 0.099 nan 8.290 nan 0.000 0.480 124 F N 2.224 122.232 119.950 0.096 0.000 2.418 124 F HA 0.643 5.170 4.527 0.001 0.000 0.341 124 F C 1.066 176.971 175.800 0.175 0.000 1.120 124 F CA 0.342 58.377 58.000 0.059 0.000 1.232 124 F CB 1.478 40.465 39.000 -0.020 0.000 1.175 124 F HN 0.686 nan 8.300 nan 0.000 0.569 125 T N 2.715 116.864 114.554 -0.675 0.000 2.823 125 T HA 0.468 4.818 4.350 0.000 0.000 0.279 125 T C 0.563 174.751 174.700 -0.854 0.000 0.998 125 T CA -0.801 61.001 62.100 -0.496 0.000 0.994 125 T CB 1.377 70.130 68.868 -0.192 0.000 0.960 125 T HN 0.396 nan 8.240 nan 0.000 0.448 126 V N 1.497 121.217 119.914 -0.324 0.000 2.346 126 V HA 0.046 4.167 4.120 0.000 0.000 0.244 126 V C 1.235 177.274 176.094 -0.092 0.000 1.037 126 V CA 1.036 63.259 62.300 -0.129 0.000 1.029 126 V CB -0.474 31.383 31.823 0.057 0.000 0.663 126 V HN 0.795 nan 8.190 nan 0.000 0.454 127 M N 2.137 121.699 119.600 -0.063 0.000 2.216 127 M HA 0.310 4.790 4.480 0.000 0.000 0.356 127 M C 0.061 176.304 176.300 -0.095 0.000 1.205 127 M CA -0.765 54.509 55.300 -0.043 0.000 1.122 127 M CB 0.311 32.912 32.600 0.001 0.000 1.571 127 M HN 0.487 nan 8.290 nan 0.000 0.464 128 N N 1.817 120.463 118.700 -0.090 0.000 2.327 128 N HA 0.071 4.812 4.740 0.000 0.000 0.257 128 N C 0.613 175.997 175.510 -0.210 0.000 1.281 128 N CA -0.221 52.755 53.050 -0.124 0.000 0.942 128 N CB 0.398 38.837 38.487 -0.080 0.000 1.199 128 N HN 0.685 nan 8.380 nan 0.000 0.532 129 E N -0.747 119.271 120.200 -0.304 0.000 2.106 129 E HA -0.210 4.141 4.350 0.000 0.000 0.192 129 E C 0.603 176.627 176.600 -0.959 0.000 0.984 129 E CA 0.859 56.888 56.400 -0.619 0.000 0.806 129 E CB -0.375 28.995 29.700 -0.550 0.000 0.750 129 E HN 0.499 nan 8.360 nan 0.000 0.458 130 N N 1.391 119.808 118.700 -0.472 0.000 2.166 130 N HA -0.140 4.601 4.740 0.000 0.000 0.186 130 N C 1.605 177.059 175.510 -0.093 0.000 1.019 130 N CA 1.363 54.293 53.050 -0.201 0.000 0.856 130 N CB -0.114 38.358 38.487 -0.026 0.000 0.993 130 N HN 0.412 nan 8.380 nan 0.000 0.426 131 E N 0.565 120.702 120.200 -0.105 0.000 2.106 131 E HA -0.041 4.309 4.350 0.000 0.000 0.192 131 E C 2.045 178.617 176.600 -0.048 0.000 0.984 131 E CA 0.630 57.007 56.400 -0.038 0.000 0.806 131 E CB 0.065 29.749 29.700 -0.027 0.000 0.750 131 E HN 0.320 nan 8.360 nan 0.000 0.458 132 R N -0.147 120.279 120.500 -0.124 0.000 2.073 132 R HA -0.107 4.233 4.340 0.000 0.000 0.229 132 R C 2.170 178.466 176.300 -0.005 0.000 1.120 132 R CA 1.103 57.159 56.100 -0.072 0.000 0.967 132 R CB -0.292 29.965 30.300 -0.071 0.000 0.862 132 R HN 0.201 nan 8.270 nan 0.000 0.436 133 Y N 1.232 121.539 120.300 0.011 0.000 2.114 133 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 133 Y C 2.124 178.004 175.900 -0.033 0.000 1.165 133 Y CA 1.124 59.258 58.100 0.057 0.000 1.148 133 Y CB -0.935 37.630 38.460 0.176 0.000 0.972 133 Y HN 0.107 nan 8.280 nan 0.000 0.504 134 D N -0.581 119.902 120.400 0.138 0.000 2.144 134 D HA -0.115 4.525 4.640 0.000 0.000 0.199 134 D C 2.217 178.378 176.300 -0.231 0.000 0.984 134 D CA 1.255 55.232 54.000 -0.039 0.000 0.834 134 D CB -0.204 40.631 40.800 0.058 0.000 0.955 134 D HN 0.222 nan 8.370 nan 0.000 0.465 135 A N -0.185 122.535 122.820 -0.168 0.000 1.877 135 A HA -0.109 4.212 4.320 0.000 0.000 0.216 135 A C 2.492 179.674 177.584 -0.670 0.000 1.186 135 A CA 1.471 53.351 52.037 -0.262 0.000 0.620 135 A CB -0.824 18.037 19.000 -0.231 0.000 0.822 135 A HN 0.190 nan 8.150 nan 0.000 0.443 136 V N 0.130 119.576 119.914 -0.780 0.000 2.490 136 V HA -0.316 3.805 4.120 0.000 0.000 0.250 136 V C 2.568 178.298 176.094 -0.607 0.000 1.061 136 V CA 2.147 63.904 62.300 -0.904 0.000 1.064 136 V CB -0.899 30.492 31.823 -0.719 0.000 0.670 136 V HN 0.624 nan 8.190 nan 0.000 0.461 137 Q N -0.876 118.589 119.800 -0.558 0.000 2.234 137 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 137 Q C 1.851 177.524 176.000 -0.545 0.000 0.980 137 Q CA 1.297 56.739 55.803 -0.602 0.000 0.869 137 Q CB -0.114 28.169 28.738 -0.759 0.000 0.912 137 Q HN 0.749 nan 8.270 nan 0.000 0.436 138 H N -1.807 117.091 119.070 -0.286 0.000 2.551 138 H HA 0.101 4.657 4.556 0.000 0.000 0.271 138 H C 0.460 175.670 175.328 -0.196 0.000 0.984 138 H CA -0.298 55.625 56.048 -0.209 0.000 1.164 138 H CB -0.251 29.417 29.762 -0.157 0.000 1.437 138 H HN 0.165 nan 8.280 nan 0.000 0.550 139 C N 2.119 121.318 119.300 -0.169 0.000 2.653 139 C HA 0.069 4.529 4.460 0.000 0.000 0.421 139 C C 2.382 177.246 174.990 -0.211 0.000 1.334 139 C CA -0.223 58.731 59.018 -0.107 0.000 1.885 139 C CB 0.205 27.911 27.740 -0.057 0.000 2.645 139 C HN 0.586 nan 8.230 nan 0.000 0.601 140 R N 2.142 122.418 120.500 -0.373 0.000 2.105 140 R HA -0.119 4.221 4.340 0.000 0.000 0.239 140 R C 0.927 176.910 176.300 -0.529 0.000 1.135 140 R CA 2.154 57.921 56.100 -0.556 0.000 0.967 140 R CB -0.204 29.535 30.300 -0.936 0.000 0.861 140 R HN 0.923 nan 8.270 nan 0.000 0.442 141 Y N -0.931 119.349 120.300 -0.033 0.000 2.490 141 Y HA 0.185 4.735 4.550 -0.000 0.000 0.281 141 Y C 0.351 176.190 175.900 -0.101 0.000 1.174 141 Y CA -0.400 57.668 58.100 -0.053 0.000 1.295 141 Y CB 0.273 38.715 38.460 -0.030 0.000 1.062 141 Y HN -0.213 nan 8.280 nan 0.000 0.522 142 V N 1.684 121.551 119.914 -0.078 0.000 2.509 142 V HA 0.071 4.191 4.120 0.000 0.000 0.284 142 V C 0.429 176.386 176.094 -0.228 0.000 1.047 142 V CA -0.420 61.786 62.300 -0.157 0.000 0.952 142 V CB 1.627 33.326 31.823 -0.207 0.000 0.988 142 V HN 0.271 nan 8.190 nan 0.000 0.469 143 D N 2.490 122.686 120.400 -0.339 0.000 2.380 143 D HA 0.127 4.767 4.640 0.000 0.000 0.212 143 D C 0.603 176.648 176.300 -0.425 0.000 1.021 143 D CA 0.533 54.236 54.000 -0.495 0.000 0.884 143 D CB 1.407 41.598 40.800 -1.015 0.000 1.001 143 D HN 0.754 nan 8.370 nan 0.000 0.506 144 E N 0.111 120.113 120.200 -0.330 0.000 2.390 144 E HA 0.371 4.721 4.350 0.000 0.000 0.280 144 E C -2.013 174.518 176.600 -0.115 0.000 0.992 144 E CA -0.574 55.733 56.400 -0.155 0.000 0.790 144 E CB 2.367 32.075 29.700 0.015 0.000 1.248 144 E HN -0.294 nan 8.360 nan 0.000 0.447 145 V N 2.543 122.418 119.914 -0.065 0.000 2.577 145 V HA 0.381 4.501 4.120 0.000 0.000 0.303 145 V C -0.643 175.515 176.094 0.106 0.000 1.042 145 V CA -0.821 61.468 62.300 -0.018 0.000 0.872 145 V CB 1.738 33.514 31.823 -0.078 0.000 0.998 145 V HN 0.544 nan 8.190 nan 0.000 0.423 146 V N 5.788 125.751 119.914 0.082 0.000 2.394 146 V HA 0.491 4.611 4.120 0.000 0.000 0.282 146 V C 0.429 176.525 176.094 0.003 0.000 1.031 146 V CA -0.633 61.711 62.300 0.073 0.000 0.881 146 V CB 1.502 33.380 31.823 0.091 0.000 0.982 146 V HN 0.816 nan 8.190 nan 0.000 0.451 147 R N 3.154 123.540 120.500 -0.190 0.000 2.543 147 R HA 0.331 4.672 4.340 0.000 0.000 0.268 147 R C 0.767 177.012 176.300 -0.092 0.000 1.067 147 R CA -0.625 55.172 56.100 -0.506 0.000 1.142 147 R CB 0.121 29.804 30.300 -1.028 0.000 1.110 147 R HN 0.735 nan 8.270 nan 0.000 0.549 148 N N -0.011 118.741 118.700 0.086 0.000 2.716 148 N HA -0.213 4.527 4.740 0.000 0.000 0.250 148 N C -1.218 174.394 175.510 0.170 0.000 1.033 148 N CA 0.656 53.811 53.050 0.175 0.000 0.727 148 N CB -0.781 37.778 38.487 0.120 0.000 0.950 148 N HN 0.722 nan 8.380 nan 0.000 0.541 149 A N 0.350 123.286 122.820 0.192 0.000 2.520 149 A HA 0.328 4.648 4.320 0.000 0.000 0.235 149 A C -1.590 176.012 177.584 0.029 0.000 1.065 149 A CA -0.305 51.817 52.037 0.142 0.000 0.764 149 A CB 0.103 19.230 19.000 0.212 0.000 1.002 149 A HN 0.426 nan 8.150 nan 0.000 0.502 150 P HA 0.012 nan 4.420 nan 0.000 0.276 150 P C 0.592 177.872 177.300 -0.034 0.000 1.252 150 P CA -0.452 62.568 63.100 -0.135 0.000 0.802 150 P CB 0.622 32.091 31.700 -0.384 0.000 1.035 151 W N 1.047 122.274 121.300 -0.121 0.000 2.441 151 W HA -0.030 4.630 4.660 0.001 0.000 0.302 151 W C -0.203 176.149 176.519 -0.277 0.000 1.191 151 W CA 1.198 58.447 57.345 -0.159 0.000 1.327 151 W CB 0.096 29.459 29.460 -0.163 0.000 1.128 151 W HN 0.171 nan 8.180 nan 0.000 0.522 152 T N 2.118 116.610 114.554 -0.104 0.000 2.823 152 T HA 0.392 4.743 4.350 0.000 0.000 0.279 152 T C -0.262 174.332 174.700 -0.177 0.000 0.998 152 T CA -0.594 61.387 62.100 -0.198 0.000 0.994 152 T CB 2.012 70.814 68.868 -0.110 0.000 0.960 152 T HN -0.233 nan 8.240 nan 0.000 0.448 153 L N 3.482 124.604 121.223 -0.168 0.000 2.426 153 L HA 0.430 4.770 4.340 0.000 0.000 0.271 153 L C 1.226 178.103 176.870 0.012 0.000 1.169 153 L CA -0.404 54.371 54.840 -0.109 0.000 0.836 153 L CB 0.474 42.532 42.059 -0.001 0.000 1.112 153 L HN 0.745 nan 8.230 nan 0.000 0.465 154 T N -1.177 113.411 114.554 0.057 0.000 2.942 154 T HA 0.437 4.787 4.350 0.000 0.000 0.289 154 T C -2.145 172.641 174.700 0.145 0.000 1.044 154 T CA -1.996 60.157 62.100 0.087 0.000 1.023 154 T CB 1.984 70.895 68.868 0.072 0.000 1.123 154 T HN 0.244 nan 8.240 nan 0.000 0.512 155 P HA -0.036 nan 4.420 nan 0.000 0.217 155 P C 1.370 178.729 177.300 0.098 0.000 1.150 155 P CA 0.827 64.009 63.100 0.138 0.000 0.832 155 P CB 0.174 31.939 31.700 0.110 0.000 0.787 156 E N -1.290 118.954 120.200 0.072 0.000 2.072 156 E HA -0.195 4.155 4.350 0.000 0.000 0.191 156 E C 1.780 178.391 176.600 0.018 0.000 0.985 156 E CA 0.730 57.142 56.400 0.020 0.000 0.801 156 E CB -0.544 29.172 29.700 0.026 0.000 0.750 156 E HN 0.117 nan 8.360 nan 0.000 0.452 157 F N 1.140 121.063 119.950 -0.045 0.000 2.134 157 F HA -0.130 4.397 4.527 0.001 0.000 0.299 157 F C 1.880 177.646 175.800 -0.056 0.000 1.097 157 F CA 1.289 59.278 58.000 -0.018 0.000 1.264 157 F CB -0.023 38.975 39.000 -0.003 0.000 1.001 157 F HN 0.011 nan 8.300 nan 0.000 0.479 158 L N -0.448 120.827 121.223 0.086 0.000 2.056 158 L HA -0.155 4.185 4.340 0.000 0.000 0.207 158 L C 2.769 179.374 176.870 -0.441 0.000 1.078 158 L CA 1.048 55.864 54.840 -0.040 0.000 0.749 158 L CB -1.126 41.015 42.059 0.137 0.000 0.901 158 L HN 0.226 nan 8.230 nan 0.000 0.433 159 A N 0.017 122.518 122.820 -0.533 0.000 1.873 159 A HA -0.262 4.058 4.320 0.000 0.000 0.215 159 A C 2.239 179.443 177.584 -0.634 0.000 1.186 159 A CA 1.815 53.270 52.037 -0.970 0.000 0.616 159 A CB -0.555 18.238 19.000 -0.345 0.000 0.823 159 A HN 0.461 nan 8.150 nan 0.000 0.442 160 E N -0.807 119.120 120.200 -0.455 0.000 2.085 160 E HA -0.245 4.105 4.350 0.000 0.000 0.194 160 E C 1.323 177.604 176.600 -0.532 0.000 0.994 160 E CA 1.404 57.532 56.400 -0.454 0.000 0.801 160 E CB -0.197 29.200 29.700 -0.505 0.000 0.743 160 E HN 0.763 nan 8.360 nan 0.000 0.453 161 H N -0.144 118.685 119.070 -0.402 0.000 2.526 161 H HA 0.192 4.748 4.556 0.000 0.000 0.274 161 H C 0.130 175.310 175.328 -0.246 0.000 0.999 161 H CA 0.265 56.120 56.048 -0.323 0.000 1.157 161 H CB 0.493 29.983 29.762 -0.453 0.000 1.407 161 H HN 0.061 nan 8.280 nan 0.000 0.568 162 R N 0.364 120.679 120.500 -0.308 0.000 3.416 162 R HA -0.158 4.182 4.340 0.000 0.000 0.263 162 R C -0.362 175.952 176.300 0.023 0.000 1.053 162 R CA 0.212 56.172 56.100 -0.234 0.000 0.705 162 R CB -2.819 27.448 30.300 -0.055 0.000 1.124 162 R HN 0.402 nan 8.270 nan 0.000 0.444 163 I N 0.920 121.495 120.570 0.008 0.000 2.471 163 I HA -0.029 4.141 4.170 0.000 0.000 0.286 163 I C 1.700 177.917 176.117 0.166 0.000 1.079 163 I CA 0.143 61.520 61.300 0.129 0.000 1.398 163 I CB 0.638 38.689 38.000 0.086 0.000 1.403 163 I HN 0.026 nan 8.210 nan 0.000 0.530 164 D N 5.598 126.025 120.400 0.046 0.000 2.149 164 D HA 0.041 4.681 4.640 0.000 0.000 0.206 164 D C -0.087 175.857 176.300 -0.594 0.000 0.967 164 D CA 1.647 55.469 54.000 -0.296 0.000 0.848 164 D CB 0.274 40.903 40.800 -0.286 0.000 0.998 164 D HN 0.213 nan 8.370 nan 0.000 0.474 165 F N -0.518 119.540 119.950 0.180 0.000 2.626 165 F HA 0.356 4.883 4.527 0.000 0.000 0.311 165 F C -0.419 175.501 175.800 0.201 0.000 1.088 165 F CA -1.096 57.014 58.000 0.182 0.000 0.949 165 F CB 1.988 41.132 39.000 0.239 0.000 1.322 165 F HN -0.444 nan 8.300 nan 0.000 0.461 166 V N 2.037 122.152 119.914 0.335 0.000 2.409 166 V HA 0.802 4.922 4.120 0.000 0.000 0.291 166 V C -0.442 175.581 176.094 -0.118 0.000 1.020 166 V CA -0.808 61.645 62.300 0.255 0.000 0.848 166 V CB 1.307 33.365 31.823 0.392 0.000 0.990 166 V HN 0.867 nan 8.190 nan 0.000 0.430 167 A N 4.449 127.205 122.820 -0.107 0.000 2.318 167 A HA 0.861 5.182 4.320 0.000 0.000 0.324 167 A C -0.602 176.839 177.584 -0.238 0.000 1.170 167 A CA -0.309 51.539 52.037 -0.315 0.000 0.810 167 A CB 0.812 19.713 19.000 -0.164 0.000 1.198 167 A HN 0.981 nan 8.150 nan 0.000 0.484 168 H N 1.345 120.123 119.070 -0.487 0.000 2.950 168 H HA 0.257 4.814 4.556 0.000 0.000 0.307 168 H C -1.447 173.817 175.328 -0.107 0.000 1.403 168 H CA -0.088 55.812 56.048 -0.246 0.000 1.145 168 H CB 1.339 30.883 29.762 -0.364 0.000 1.844 168 H HN 0.875 nan 8.280 nan 0.000 0.515 169 D N -0.042 120.183 120.400 -0.290 0.000 2.378 169 D HA -0.043 4.597 4.640 0.000 0.000 0.238 169 D C 0.417 176.894 176.300 0.294 0.000 1.180 169 D CA -0.033 53.958 54.000 -0.015 0.000 0.895 169 D CB 0.713 41.454 40.800 -0.098 0.000 1.192 169 D HN 0.466 nan 8.370 nan 0.000 0.438 170 D N -0.250 120.281 120.400 0.217 0.000 2.340 170 D HA 0.078 4.718 4.640 0.000 0.000 0.220 170 D C -0.020 176.350 176.300 0.116 0.000 1.039 170 D CA -0.208 53.916 54.000 0.206 0.000 0.866 170 D CB -0.159 40.733 40.800 0.155 0.000 0.913 170 D HN 0.422 nan 8.370 nan 0.000 0.523 171 I N 1.886 122.547 120.570 0.152 0.000 2.471 171 I HA 0.148 4.318 4.170 0.000 0.000 0.286 171 I C -1.849 174.359 176.117 0.152 0.000 1.079 171 I CA -1.926 59.449 61.300 0.125 0.000 1.398 171 I CB 0.806 38.883 38.000 0.129 0.000 1.403 171 I HN -0.149 nan 8.210 nan 0.000 0.530 172 P HA -0.125 nan 4.420 nan 0.000 0.261 172 P C -1.021 176.370 177.300 0.152 0.000 1.183 172 P CA 0.363 63.521 63.100 0.096 0.000 0.761 172 P CB 0.014 31.741 31.700 0.045 0.000 0.785 173 Y N 3.498 123.846 120.300 0.081 0.000 2.594 173 Y HA 0.244 4.794 4.550 0.000 0.000 0.342 173 Y C 0.275 176.181 175.900 0.010 0.000 1.010 173 Y CA -0.265 57.870 58.100 0.059 0.000 1.270 173 Y CB 0.391 38.870 38.460 0.033 0.000 1.125 173 Y HN 0.290 nan 8.280 nan 0.000 0.513 174 S N 3.040 118.711 115.700 -0.048 0.000 2.410 174 S HA 0.601 5.071 4.470 0.000 0.000 0.304 174 S C -0.411 174.194 174.600 0.007 0.000 1.095 174 S CA -0.620 57.583 58.200 0.005 0.000 1.089 174 S CB 1.038 64.234 63.200 -0.008 0.000 0.968 174 S HN 0.457 nan 8.310 nan 0.000 0.480 175 S N 2.241 118.023 115.700 0.136 0.000 2.532 175 S HA 0.849 5.319 4.470 0.000 0.000 0.299 175 S C -0.421 174.205 174.600 0.043 0.000 1.105 175 S CA -0.661 57.638 58.200 0.165 0.000 1.018 175 S CB 1.575 65.078 63.200 0.505 0.000 1.021 175 S HN 1.159 nan 8.310 nan 0.000 0.483 176 A N 1.163 123.988 122.820 0.008 0.000 2.454 176 A HA 0.874 5.194 4.320 0.000 0.000 0.302 176 A C 0.885 178.473 177.584 0.007 0.000 1.079 176 A CA -0.167 51.880 52.037 0.016 0.000 0.731 176 A CB 0.808 19.826 19.000 0.030 0.000 1.299 176 A HN 1.726 nan 8.150 nan 0.000 0.413 177 G N -0.448 108.356 108.800 0.007 0.000 2.179 177 G HA2 -0.069 3.891 3.960 0.000 0.000 0.260 177 G HA3 -0.069 3.891 3.960 0.000 0.000 0.260 177 G C 0.385 175.280 174.900 -0.008 0.000 0.977 177 G CA 0.878 45.978 45.100 -0.001 0.000 0.641 177 G HN 1.906 nan 8.290 nan 0.000 0.533 178 S N -0.620 115.076 115.700 -0.006 0.000 2.536 178 S HA 0.567 5.037 4.470 0.000 0.000 0.287 178 S C 0.762 175.367 174.600 0.009 0.000 1.101 178 S CA 0.149 58.348 58.200 -0.002 0.000 0.950 178 S CB 1.368 64.561 63.200 -0.011 0.000 1.056 178 S HN 0.093 nan 8.310 nan 0.000 0.481 179 D N 1.690 122.096 120.400 0.009 0.000 2.144 179 D HA 0.008 4.648 4.640 0.000 0.000 0.200 179 D C -0.016 176.298 176.300 0.023 0.000 0.978 179 D CA 1.300 55.309 54.000 0.014 0.000 0.833 179 D CB 0.134 40.941 40.800 0.011 0.000 0.961 179 D HN 0.594 nan 8.370 nan 0.000 0.470 180 D N -0.569 119.844 120.400 0.021 0.000 2.602 180 D HA 0.043 4.683 4.640 0.000 0.000 0.245 180 D C 1.050 177.339 176.300 -0.018 0.000 1.325 180 D CA -0.465 53.554 54.000 0.033 0.000 0.952 180 D CB 1.801 42.618 40.800 0.029 0.000 1.317 180 D HN -0.158 nan 8.370 nan 0.000 0.577 181 V N 2.529 122.395 119.914 -0.079 0.000 3.078 181 V HA -0.073 4.047 4.120 0.000 0.000 0.265 181 V C 1.001 176.879 176.094 -0.360 0.000 1.122 181 V CA 1.160 63.315 62.300 -0.240 0.000 1.141 181 V CB -1.186 30.410 31.823 -0.379 0.000 0.735 181 V HN 0.500 nan 8.190 nan 0.000 0.498 182 Y N 0.772 121.003 120.300 -0.115 0.000 2.490 182 Y HA 0.250 4.800 4.550 0.000 0.000 0.281 182 Y C 2.236 178.051 175.900 -0.142 0.000 1.174 182 Y CA 0.484 58.495 58.100 -0.149 0.000 1.295 182 Y CB -0.277 37.983 38.460 -0.335 0.000 1.062 182 Y HN 0.311 nan 8.280 nan 0.000 0.522 183 K N 0.758 121.168 120.400 0.017 0.000 2.034 183 K HA -0.318 4.002 4.320 0.000 0.000 0.214 183 K C 1.941 178.579 176.600 0.063 0.000 1.051 183 K CA 2.435 58.733 56.287 0.019 0.000 0.931 183 K CB -0.645 31.869 32.500 0.023 0.000 0.715 183 K HN 0.411 nan 8.250 nan 0.000 0.446 184 H N -0.330 118.752 119.070 0.021 0.000 2.395 184 H HA 0.038 4.594 4.556 0.000 0.000 0.299 184 H C 1.633 177.011 175.328 0.082 0.000 1.070 184 H CA 1.796 57.869 56.048 0.041 0.000 1.356 184 H CB 0.004 29.784 29.762 0.031 0.000 1.401 184 H HN 0.214 nan 8.280 nan 0.000 0.524 185 I N 1.001 121.547 120.570 -0.040 0.000 2.179 185 I HA -0.218 3.952 4.170 0.000 0.000 0.242 185 I C 2.154 178.315 176.117 0.073 0.000 1.088 185 I CA 1.272 62.588 61.300 0.027 0.000 1.357 185 I CB -1.036 37.153 38.000 0.316 0.000 1.051 185 I HN 0.295 nan 8.210 nan 0.000 0.409 186 K N 1.002 121.430 120.400 0.047 0.000 1.991 186 K HA -0.205 4.115 4.320 0.000 0.000 0.212 186 K C 1.959 178.582 176.600 0.038 0.000 1.049 186 K CA 1.726 58.035 56.287 0.036 0.000 0.932 186 K CB -0.284 32.153 32.500 -0.104 0.000 0.717 186 K HN 0.393 nan 8.250 nan 0.000 0.441 187 E N 0.507 120.709 120.200 0.004 0.000 2.147 187 E HA -0.221 4.130 4.350 0.000 0.000 0.199 187 E C 1.782 178.375 176.600 -0.011 0.000 1.005 187 E CA 1.256 57.664 56.400 0.013 0.000 0.810 187 E CB -0.198 29.529 29.700 0.045 0.000 0.736 187 E HN 0.372 nan 8.360 nan 0.000 0.460 188 A N 0.362 123.123 122.820 -0.098 0.000 2.238 188 A HA 0.258 4.578 4.320 0.000 0.000 0.208 188 A C 1.731 179.316 177.584 0.000 0.000 1.177 188 A CA 0.713 52.695 52.037 -0.092 0.000 0.804 188 A CB -0.361 18.488 19.000 -0.250 0.000 0.823 188 A HN 0.338 nan 8.150 nan 0.000 0.482 189 G N -1.459 107.378 108.800 0.062 0.000 2.160 189 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 189 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 189 G C 0.492 175.531 174.900 0.232 0.000 1.008 189 G CA 0.649 45.833 45.100 0.139 0.000 0.724 189 G HN 0.456 nan 8.290 nan 0.000 0.514 190 M N -0.995 118.741 119.600 0.227 0.000 2.346 190 M HA 0.413 4.893 4.480 0.000 0.000 0.280 190 M C 0.350 176.929 176.300 0.466 0.000 1.075 190 M CA -0.181 55.299 55.300 0.299 0.000 0.989 190 M CB 0.601 33.259 32.600 0.097 0.000 1.447 190 M HN 0.213 nan 8.290 nan 0.000 0.511 191 F N 1.458 121.557 119.950 0.249 0.000 2.410 191 F HA 0.606 5.134 4.527 0.001 0.000 0.349 191 F C -0.140 175.754 175.800 0.157 0.000 1.117 191 F CA -1.011 57.099 58.000 0.184 0.000 1.104 191 F CB 0.739 39.799 39.000 0.099 0.000 1.122 191 F HN -0.047 nan 8.300 nan 0.000 0.483 192 A N 8.159 130.744 122.820 -0.391 0.000 2.328 192 A HA 0.607 4.927 4.320 0.000 0.000 0.318 192 A C -2.811 174.456 177.584 -0.528 0.000 1.347 192 A CA -1.768 50.086 52.037 -0.304 0.000 0.842 192 A CB -0.027 18.841 19.000 -0.220 0.000 1.148 192 A HN 0.473 nan 8.150 nan 0.000 0.499 193 P HA 0.271 nan 4.420 nan 0.000 0.271 193 P C 0.265 177.474 177.300 -0.152 0.000 1.220 193 P CA 0.308 63.325 63.100 -0.137 0.000 0.768 193 P CB 0.983 32.769 31.700 0.145 0.000 0.848 194 T N 0.362 114.825 114.554 -0.151 0.000 2.948 194 T HA 0.468 4.818 4.350 0.000 0.000 0.285 194 T C -0.252 174.393 174.700 -0.092 0.000 1.019 194 T CA -0.894 61.123 62.100 -0.139 0.000 1.013 194 T CB 0.880 69.652 68.868 -0.159 0.000 1.117 194 T HN 0.209 nan 8.240 nan 0.000 0.533 195 Q N 0.811 120.557 119.800 -0.089 0.000 2.282 195 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 195 Q C -0.160 175.798 176.000 -0.071 0.000 0.964 195 Q CA -0.549 55.215 55.803 -0.065 0.000 0.880 195 Q CB 2.113 30.816 28.738 -0.060 0.000 1.286 195 Q HN 0.598 nan 8.270 nan 0.000 0.445 196 R N 0.456 120.922 120.500 -0.058 0.000 2.641 196 R HA 0.267 4.607 4.340 0.000 0.000 0.269 196 R C -0.083 176.187 176.300 -0.050 0.000 1.074 196 R CA 0.049 56.116 56.100 -0.056 0.000 1.133 196 R CB 0.336 30.610 30.300 -0.043 0.000 1.029 196 R HN 0.374 nan 8.270 nan 0.000 0.488 197 T N 2.969 117.492 114.554 -0.051 0.000 2.729 197 T HA 0.089 4.439 4.350 0.000 0.000 0.296 197 T C -0.055 174.610 174.700 -0.058 0.000 0.928 197 T CA -0.393 61.675 62.100 -0.052 0.000 1.045 197 T CB 0.523 69.362 68.868 -0.050 0.000 0.902 197 T HN 0.404 nan 8.240 nan 0.000 0.500 198 E N 1.337 121.506 120.200 -0.051 0.000 2.398 198 E HA 0.391 4.741 4.350 0.000 0.000 0.263 198 E C 1.261 177.824 176.600 -0.061 0.000 1.046 198 E CA 0.379 56.750 56.400 -0.049 0.000 0.908 198 E CB 0.465 30.142 29.700 -0.037 0.000 0.963 198 E HN 0.914 nan 8.360 nan 0.000 0.431 199 G N 2.304 111.065 108.800 -0.065 0.000 2.159 199 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 199 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 199 G C -0.039 174.796 174.900 -0.108 0.000 0.977 199 G CA 0.236 45.293 45.100 -0.071 0.000 0.652 199 G HN 0.497 nan 8.290 nan 0.000 0.531 200 I N 0.670 121.145 120.570 -0.158 0.000 2.692 200 I HA 0.663 4.833 4.170 0.000 0.000 0.293 200 I C -0.350 175.534 176.117 -0.387 0.000 1.200 200 I CA 0.012 61.141 61.300 -0.285 0.000 1.036 200 I CB 2.097 39.898 38.000 -0.332 0.000 1.258 200 I HN 0.679 nan 8.210 nan 0.000 0.421 201 S N 2.382 117.815 115.700 -0.444 0.000 2.587 201 S HA 0.330 4.801 4.470 0.000 0.000 0.269 201 S C 0.306 174.785 174.600 -0.202 0.000 1.154 201 S CA -0.167 57.824 58.200 -0.347 0.000 0.824 201 S CB 1.562 64.702 63.200 -0.100 0.000 1.118 201 S HN 0.619 nan 8.310 nan 0.000 0.462 202 T N 2.248 116.854 114.554 0.086 0.000 2.665 202 T HA -0.131 4.219 4.350 0.000 0.000 0.268 202 T C 1.911 176.671 174.700 0.099 0.000 1.035 202 T CA 2.418 64.627 62.100 0.182 0.000 1.151 202 T CB -0.838 68.185 68.868 0.258 0.000 0.862 202 T HN 0.668 nan 8.240 nan 0.000 0.438 203 S N 1.201 116.946 115.700 0.076 0.000 2.353 203 S HA -0.172 4.298 4.470 0.000 0.000 0.222 203 S C 1.942 176.562 174.600 0.034 0.000 1.035 203 S CA 1.513 59.750 58.200 0.061 0.000 1.025 203 S CB -0.640 62.591 63.200 0.053 0.000 0.902 203 S HN 0.607 nan 8.310 nan 0.000 0.440 204 D N 1.063 121.460 120.400 -0.005 0.000 2.158 204 D HA -0.096 4.545 4.640 0.000 0.000 0.197 204 D C 1.676 177.973 176.300 -0.006 0.000 0.995 204 D CA 1.043 55.031 54.000 -0.020 0.000 0.846 204 D CB -0.235 40.527 40.800 -0.063 0.000 0.941 204 D HN 0.409 nan 8.370 nan 0.000 0.456 205 I N -0.174 120.393 120.570 -0.005 0.000 2.233 205 I HA -0.166 4.004 4.170 0.000 0.000 0.243 205 I C 2.313 178.466 176.117 0.061 0.000 1.093 205 I CA 0.505 61.819 61.300 0.023 0.000 1.380 205 I CB -0.134 37.888 38.000 0.035 0.000 1.067 205 I HN 0.082 nan 8.210 nan 0.000 0.413 206 I N 0.476 121.091 120.570 0.076 0.000 2.163 206 I HA -0.328 3.843 4.170 0.000 0.000 0.243 206 I C 2.538 178.703 176.117 0.080 0.000 1.085 206 I CA 1.681 63.036 61.300 0.091 0.000 1.347 206 I CB -0.594 37.470 38.000 0.106 0.000 1.044 206 I HN 0.246 nan 8.210 nan 0.000 0.408 207 T N 0.502 115.093 114.554 0.062 0.000 2.684 207 T HA -0.193 4.158 4.350 0.000 0.000 0.267 207 T C 1.986 176.718 174.700 0.053 0.000 1.036 207 T CA 1.357 63.488 62.100 0.051 0.000 1.148 207 T CB -0.252 68.636 68.868 0.034 0.000 0.863 207 T HN 0.334 nan 8.240 nan 0.000 0.436 208 R N 0.229 120.760 120.500 0.051 0.000 2.092 208 R HA 0.083 4.423 4.340 0.000 0.000 0.231 208 R C 2.455 178.811 176.300 0.094 0.000 1.119 208 R CA 1.058 57.191 56.100 0.055 0.000 0.970 208 R CB -0.497 29.833 30.300 0.049 0.000 0.864 208 R HN 0.391 nan 8.270 nan 0.000 0.440 209 I N 0.330 120.974 120.570 0.123 0.000 2.252 209 I HA -0.249 3.922 4.170 0.000 0.000 0.245 209 I C 2.258 178.496 176.117 0.201 0.000 1.102 209 I CA 1.053 62.472 61.300 0.198 0.000 1.385 209 I CB -0.120 37.972 38.000 0.154 0.000 1.064 209 I HN -0.046 nan 8.210 nan 0.000 0.414 210 V N 0.973 120.967 119.914 0.133 0.000 2.295 210 V HA -0.257 3.864 4.120 0.000 0.000 0.246 210 V C 2.576 178.728 176.094 0.097 0.000 1.049 210 V CA 1.732 64.103 62.300 0.118 0.000 1.024 210 V CB -0.767 31.109 31.823 0.089 0.000 0.648 210 V HN 0.375 nan 8.190 nan 0.000 0.447 211 R N 0.221 120.761 120.500 0.067 0.000 2.105 211 R HA -0.183 4.157 4.340 0.000 0.000 0.239 211 R C 1.890 178.188 176.300 -0.004 0.000 1.135 211 R CA 1.821 57.941 56.100 0.032 0.000 0.967 211 R CB -0.717 29.594 30.300 0.017 0.000 0.861 211 R HN 0.531 nan 8.270 nan 0.000 0.442 212 D N -0.989 119.405 120.400 -0.011 0.000 2.194 212 D HA -0.070 4.571 4.640 0.000 0.000 0.204 212 D C 1.105 177.189 176.300 -0.359 0.000 0.964 212 D CA 1.274 55.151 54.000 -0.205 0.000 0.846 212 D CB 0.083 40.738 40.800 -0.242 0.000 0.962 212 D HN 0.322 nan 8.370 nan 0.000 0.490 213 Y N -0.683 119.633 120.300 0.027 0.000 2.435 213 Y HA 0.158 4.708 4.550 0.000 0.000 0.270 213 Y C 0.180 176.097 175.900 0.028 0.000 1.093 213 Y CA -0.777 57.338 58.100 0.024 0.000 1.226 213 Y CB 0.799 39.276 38.460 0.029 0.000 1.289 213 Y HN -0.262 nan 8.280 nan 0.000 0.529 214 D N 0.352 120.861 120.400 0.182 0.000 2.458 214 D HA 0.053 4.694 4.640 0.000 0.000 0.243 214 D C 1.185 177.538 176.300 0.089 0.000 1.146 214 D CA 0.375 54.463 54.000 0.148 0.000 0.877 214 D CB 1.558 42.454 40.800 0.160 0.000 1.176 214 D HN -0.069 nan 8.370 nan 0.000 0.461 215 V N 3.634 123.566 119.914 0.030 0.000 2.261 215 V HA -0.216 3.904 4.120 0.000 0.000 0.246 215 V C 0.840 176.858 176.094 -0.126 0.000 1.047 215 V CA 1.303 63.541 62.300 -0.103 0.000 1.015 215 V CB -0.949 30.731 31.823 -0.237 0.000 0.642 215 V HN 0.588 nan 8.190 nan 0.000 0.446 216 Y N 0.000 120.311 120.300 0.018 0.000 2.660 216 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 216 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 216 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 216 Y HN 0.000 nan 8.280 nan 0.000 0.758