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 3lum_1_C DATA FIRST_RESID 61 DATA SEQUENCE RMEIVKIPVV VHVVWNEEEE NISDAQIQSQ IDILNKDFRK LNSDVSQVPS DATA SEQUENCE VWSNLIADLG IEFFLATKDP NGNQTTGITR TQTSVTFFTT SDEVKFASSG DATA SEQUENCE GEDAWPADRY LNIWVCHVLK SEIGQDILGY AQFPGGPAET DGVVIVDAAF DATA SEQUENCE GTTGTALPPF DKGRTATHEI GHWLNLYHIW GDELRFEDPc SRSDEVDDTP DATA SEQUENCE NQADPNFGcP SYPHVScSNG PNGDMFMNYL DYVDDKcMVM FTQGQATRVN DATA SEQUENCE ACLDGPRSSF LA 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 61 R HA 0.000 nan 4.340 nan 0.000 0.208 61 R C 0.000 176.303 176.300 0.005 0.000 0.893 61 R CA 0.000 56.103 56.100 0.005 0.000 0.921 61 R CB 0.000 30.302 30.300 0.003 0.000 0.687 62 M N 2.928 122.533 119.600 0.007 0.000 2.200 62 M HA 0.190 4.670 4.480 -0.000 0.000 0.355 62 M C -0.239 176.064 176.300 0.004 0.000 1.283 62 M CA 0.408 55.713 55.300 0.007 0.000 1.124 62 M CB 0.999 33.606 32.600 0.013 0.000 1.625 62 M HN 0.507 nan 8.290 nan 0.000 0.463 63 E N 5.118 125.319 120.200 0.002 0.000 2.180 63 E HA 0.175 4.525 4.350 -0.000 0.000 0.283 63 E C -1.133 175.465 176.600 -0.004 0.000 1.061 63 E CA -0.545 55.855 56.400 -0.001 0.000 0.861 63 E CB 0.497 30.197 29.700 -0.001 0.000 1.056 63 E HN 0.559 nan 8.360 nan 0.000 0.407 64 I N 5.898 126.465 120.570 -0.006 0.000 2.322 64 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 64 I C -0.083 176.020 176.117 -0.022 0.000 1.060 64 I CA -0.474 60.819 61.300 -0.013 0.000 1.309 64 I CB 0.711 38.706 38.000 -0.009 0.000 1.415 64 I HN 0.311 nan 8.210 nan 0.000 0.492 65 V N 8.132 128.021 119.914 -0.041 0.000 2.432 65 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 65 V C 0.613 176.655 176.094 -0.087 0.000 1.046 65 V CA -0.734 61.541 62.300 -0.042 0.000 0.945 65 V CB 0.667 32.462 31.823 -0.047 0.000 0.992 65 V HN 0.571 nan 8.190 nan 0.000 0.471 66 K N 6.251 126.647 120.400 -0.006 0.000 2.281 66 K HA 0.551 4.871 4.320 -0.000 0.000 0.272 66 K C -0.807 175.875 176.600 0.137 0.000 1.048 66 K CA -0.334 55.988 56.287 0.058 0.000 0.898 66 K CB 1.622 34.196 32.500 0.125 0.000 1.128 66 K HN 0.552 nan 8.250 nan 0.000 0.460 67 I N 5.549 126.052 120.570 -0.111 0.000 2.304 67 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 67 I C -2.240 173.666 176.117 -0.352 0.000 1.018 67 I CA -2.543 58.642 61.300 -0.190 0.000 1.260 67 I CB 1.202 38.904 38.000 -0.497 0.000 1.390 67 I HN 0.203 nan 8.210 nan 0.000 0.475 68 P HA 0.144 nan 4.420 nan 0.000 0.276 68 P C -0.676 176.423 177.300 -0.336 0.000 1.235 68 P CA -0.108 62.474 63.100 -0.865 0.000 0.772 68 P CB 0.938 32.352 31.700 -0.477 0.000 0.871 69 V N 4.734 124.423 119.914 -0.374 0.000 2.513 69 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 69 V C -0.027 175.866 176.094 -0.336 0.000 1.035 69 V CA -0.758 61.371 62.300 -0.285 0.000 0.889 69 V CB 2.324 33.985 31.823 -0.269 0.000 0.988 69 V HN 0.287 nan 8.190 nan 0.000 0.440 70 V N 6.156 125.747 119.914 -0.537 0.000 2.448 70 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 70 V C -0.519 174.933 176.094 -1.071 0.000 1.025 70 V CA -0.262 61.461 62.300 -0.961 0.000 0.859 70 V CB 1.998 32.789 31.823 -1.720 0.000 0.988 70 V HN 0.638 nan 8.190 nan 0.000 0.431 71 V N 7.629 127.032 119.914 -0.852 0.000 2.364 71 V HA 0.472 4.592 4.120 -0.000 0.000 0.272 71 V C -0.240 175.383 176.094 -0.786 0.000 1.036 71 V CA -0.607 61.267 62.300 -0.711 0.000 0.880 71 V CB 1.063 32.666 31.823 -0.366 0.000 0.991 71 V HN 0.853 nan 8.190 nan 0.000 0.460 72 H N 4.021 122.719 119.070 -0.619 0.000 2.685 72 H HA 0.331 4.887 4.556 -0.000 0.000 0.286 72 H C -0.345 174.821 175.328 -0.270 0.000 1.102 72 H CA -0.414 55.339 56.048 -0.493 0.000 1.254 72 H CB 1.394 30.728 29.762 -0.713 0.000 1.397 72 H HN 0.375 nan 8.280 nan 0.000 0.473 73 V N 4.681 124.553 119.914 -0.071 0.000 2.455 73 V HA 0.059 4.179 4.120 -0.000 0.000 0.273 73 V C 0.537 176.720 176.094 0.148 0.000 1.045 73 V CA -0.413 61.891 62.300 0.006 0.000 0.976 73 V CB 1.212 33.047 31.823 0.021 0.000 0.993 73 V HN 0.400 nan 8.190 nan 0.000 0.475 74 V N 6.217 126.208 119.914 0.129 0.000 2.376 74 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 74 V C -0.469 175.766 176.094 0.235 0.000 1.015 74 V CA -0.528 61.842 62.300 0.117 0.000 0.834 74 V CB 1.356 33.144 31.823 -0.059 0.000 1.001 74 V HN 0.963 nan 8.190 nan 0.000 0.428 75 W N 4.449 125.796 121.300 0.079 0.000 2.915 75 W HA 0.577 5.237 4.660 -0.000 0.000 0.337 75 W C -0.416 176.151 176.519 0.080 0.000 1.102 75 W CA -0.859 56.531 57.345 0.075 0.000 1.224 75 W CB 1.788 31.266 29.460 0.030 0.000 1.416 75 W HN 0.485 nan 8.180 nan 0.000 0.503 76 N N 0.726 119.570 118.700 0.240 0.000 2.622 76 N HA -0.055 4.685 4.740 -0.000 0.000 0.213 76 N C -0.035 175.624 175.510 0.248 0.000 1.037 76 N CA 0.863 53.962 53.050 0.082 0.000 0.999 76 N CB 0.139 38.669 38.487 0.073 0.000 1.342 76 N HN 0.420 nan 8.380 nan 0.000 0.465 77 E N 1.612 121.952 120.200 0.233 0.000 2.343 77 E HA 0.062 4.412 4.350 -0.000 0.000 0.269 77 E C 0.711 177.472 176.600 0.268 0.000 1.047 77 E CA -0.110 56.410 56.400 0.200 0.000 0.874 77 E CB 0.995 30.719 29.700 0.041 0.000 1.033 77 E HN 0.313 nan 8.360 nan 0.000 0.409 78 E N 1.471 121.767 120.200 0.160 0.000 2.130 78 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 78 E C 1.178 177.686 176.600 -0.152 0.000 0.998 78 E CA 1.427 57.778 56.400 -0.082 0.000 0.806 78 E CB 0.090 29.740 29.700 -0.084 0.000 0.738 78 E HN 0.414 nan 8.360 nan 0.000 0.459 79 E N 0.725 120.883 120.200 -0.069 0.000 2.333 79 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 79 E C 1.379 177.942 176.600 -0.062 0.000 1.007 79 E CA 0.792 57.148 56.400 -0.073 0.000 0.845 79 E CB 0.010 29.679 29.700 -0.052 0.000 0.766 79 E HN 0.339 nan 8.360 nan 0.000 0.507 80 E N 0.252 120.431 120.200 -0.036 0.000 2.435 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 80 E C 0.380 177.001 176.600 0.035 0.000 1.029 80 E CA 0.031 56.456 56.400 0.041 0.000 0.865 80 E CB 0.021 29.790 29.700 0.115 0.000 0.833 80 E HN 0.030 nan 8.360 nan 0.000 0.510 81 N N 2.038 120.637 118.700 -0.168 0.000 3.124 81 N HA 0.055 4.795 4.740 -0.000 0.000 0.284 81 N C -0.367 174.999 175.510 -0.239 0.000 1.209 81 N CA -0.259 52.548 53.050 -0.405 0.000 1.149 81 N CB -0.317 37.448 38.487 -1.203 0.000 1.434 81 N HN 0.157 nan 8.380 nan 0.000 0.529 82 I N -0.534 119.977 120.570 -0.099 0.000 2.892 82 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 82 I C 0.808 176.894 176.117 -0.052 0.000 1.205 82 I CA -0.758 60.515 61.300 -0.044 0.000 1.409 82 I CB 0.427 38.446 38.000 0.032 0.000 1.367 82 I HN 0.276 nan 8.210 nan 0.000 0.597 83 S N 2.877 118.558 115.700 -0.032 0.000 2.584 83 S HA 0.047 4.517 4.470 -0.000 0.000 0.270 83 S C 0.715 175.306 174.600 -0.015 0.000 1.346 83 S CA -0.243 57.936 58.200 -0.035 0.000 1.018 83 S CB 1.012 64.196 63.200 -0.026 0.000 0.899 83 S HN 0.766 nan 8.310 nan 0.000 0.542 84 D N 1.957 122.342 120.400 -0.023 0.000 2.133 84 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 84 D C 2.213 178.510 176.300 -0.006 0.000 0.997 84 D CA 1.920 55.912 54.000 -0.014 0.000 0.840 84 D CB -0.844 39.946 40.800 -0.017 0.000 0.947 84 D HN 0.745 nan 8.370 nan 0.000 0.452 85 A N 0.804 123.619 122.820 -0.008 0.000 1.877 85 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 85 A C 2.179 179.758 177.584 -0.008 0.000 1.186 85 A CA 1.952 53.984 52.037 -0.009 0.000 0.620 85 A CB -0.757 18.237 19.000 -0.010 0.000 0.822 85 A HN 0.274 nan 8.150 nan 0.000 0.443 86 Q N -0.411 119.393 119.800 0.007 0.000 2.084 86 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 86 Q C 1.950 177.963 176.000 0.022 0.000 0.978 86 Q CA 1.690 57.505 55.803 0.021 0.000 0.844 86 Q CB -0.259 28.515 28.738 0.061 0.000 0.898 86 Q HN 0.716 nan 8.270 nan 0.000 0.426 87 I N 0.467 121.081 120.570 0.072 0.000 2.179 87 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 87 I C 2.545 178.647 176.117 -0.025 0.000 1.088 87 I CA 1.247 62.616 61.300 0.114 0.000 1.357 87 I CB -0.293 37.773 38.000 0.111 0.000 1.051 87 I HN 0.289 nan 8.210 nan 0.000 0.409 88 Q N 1.147 120.931 119.800 -0.026 0.000 2.135 88 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 88 Q C 2.308 178.265 176.000 -0.073 0.000 0.981 88 Q CA 2.348 58.127 55.803 -0.039 0.000 0.856 88 Q CB -0.358 28.370 28.738 -0.018 0.000 0.902 88 Q HN 0.607 nan 8.270 nan 0.000 0.425 89 S N -0.835 114.813 115.700 -0.085 0.000 2.382 89 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 89 S C 1.943 176.436 174.600 -0.178 0.000 1.027 89 S CA 1.250 59.388 58.200 -0.103 0.000 0.991 89 S CB -0.448 62.701 63.200 -0.084 0.000 0.823 89 S HN 0.434 nan 8.310 nan 0.000 0.469 90 Q N 1.236 120.852 119.800 -0.306 0.000 2.079 90 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 90 Q C 2.000 177.801 176.000 -0.332 0.000 0.974 90 Q CA 1.615 57.133 55.803 -0.474 0.000 0.840 90 Q CB -0.529 27.569 28.738 -1.067 0.000 0.898 90 Q HN 0.567 nan 8.270 nan 0.000 0.430 91 I N 1.192 121.618 120.570 -0.239 0.000 2.208 91 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 91 I C 1.467 177.536 176.117 -0.080 0.000 1.097 91 I CA 1.427 62.634 61.300 -0.155 0.000 1.363 91 I CB -1.321 36.639 38.000 -0.066 0.000 1.051 91 I HN 0.274 nan 8.210 nan 0.000 0.413 92 D N 0.914 121.275 120.400 -0.066 0.000 2.117 92 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 92 D C 2.286 178.576 176.300 -0.016 0.000 0.987 92 D CA 0.993 54.980 54.000 -0.021 0.000 0.829 92 D CB -0.060 40.725 40.800 -0.024 0.000 0.961 92 D HN 0.174 nan 8.370 nan 0.000 0.460 93 I N 0.876 121.408 120.570 -0.064 0.000 2.179 93 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 93 I C 2.556 178.670 176.117 -0.005 0.000 1.088 93 I CA 0.755 62.027 61.300 -0.047 0.000 1.357 93 I CB -1.140 36.802 38.000 -0.098 0.000 1.051 93 I HN 0.071 nan 8.210 nan 0.000 0.409 94 L N 0.515 121.694 121.223 -0.073 0.000 2.042 94 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 94 L C 2.101 179.136 176.870 0.275 0.000 1.076 94 L CA 1.325 56.154 54.840 -0.019 0.000 0.749 94 L CB -0.813 40.868 42.059 -0.630 0.000 0.893 94 L HN 0.303 nan 8.230 nan 0.000 0.432 95 N N 0.069 118.894 118.700 0.207 0.000 2.453 95 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 95 N C 1.651 177.278 175.510 0.196 0.000 1.041 95 N CA 0.916 54.113 53.050 0.245 0.000 0.900 95 N CB 0.068 38.658 38.487 0.171 0.000 0.961 95 N HN 0.447 nan 8.380 nan 0.000 0.443 96 K N 0.376 120.869 120.400 0.155 0.000 2.063 96 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 96 K C 1.085 177.781 176.600 0.160 0.000 1.039 96 K CA 0.748 57.112 56.287 0.129 0.000 0.957 96 K CB 0.111 32.659 32.500 0.081 0.000 0.764 96 K HN -0.048 nan 8.250 nan 0.000 0.447 97 D N 0.612 121.105 120.400 0.156 0.000 2.144 97 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 97 D C 1.386 177.751 176.300 0.108 0.000 0.984 97 D CA 1.222 55.272 54.000 0.083 0.000 0.834 97 D CB -0.140 40.545 40.800 -0.191 0.000 0.955 97 D HN 0.092 nan 8.370 nan 0.000 0.465 98 F N 0.049 120.136 119.950 0.228 0.000 2.811 98 F HA 0.121 4.648 4.527 -0.000 0.000 0.301 98 F C 1.650 177.550 175.800 0.166 0.000 1.151 98 F CA 0.263 58.413 58.000 0.251 0.000 1.412 98 F CB 0.383 39.583 39.000 0.332 0.000 1.113 98 F HN -0.232 nan 8.300 nan 0.000 0.579 99 R N -0.019 120.636 120.500 0.259 0.000 2.535 99 R HA 0.095 4.435 4.340 -0.000 0.000 0.323 99 R C 0.467 176.845 176.300 0.129 0.000 0.979 99 R CA -0.180 56.022 56.100 0.169 0.000 1.120 99 R CB -0.152 30.235 30.300 0.146 0.000 1.306 99 R HN 0.102 nan 8.270 nan 0.000 0.540 100 K N 1.288 121.773 120.400 0.142 0.000 3.035 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.262 100 K C -0.135 176.516 176.600 0.085 0.000 1.024 100 K CA 0.425 56.779 56.287 0.111 0.000 0.748 100 K CB -1.137 31.418 32.500 0.092 0.000 1.247 100 K HN 0.223 nan 8.250 nan 0.000 0.482 101 L N 0.779 122.057 121.223 0.093 0.000 2.693 101 L HA 0.075 4.415 4.340 -0.000 0.000 0.235 101 L C 0.594 177.501 176.870 0.063 0.000 1.127 101 L CA -0.400 54.483 54.840 0.071 0.000 0.914 101 L CB -0.045 42.057 42.059 0.072 0.000 1.193 101 L HN 0.286 nan 8.230 nan 0.000 0.502 102 N N 0.176 118.920 118.700 0.073 0.000 2.468 102 N HA -0.071 4.669 4.740 -0.000 0.000 0.265 102 N C 1.054 176.588 175.510 0.040 0.000 1.199 102 N CA 0.595 53.682 53.050 0.062 0.000 0.928 102 N CB 1.299 39.837 38.487 0.084 0.000 1.059 102 N HN 0.082 nan 8.380 nan 0.000 0.467 103 S N 1.335 117.052 115.700 0.030 0.000 2.400 103 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 103 S C 0.941 175.547 174.600 0.010 0.000 1.025 103 S CA 1.217 59.427 58.200 0.018 0.000 0.993 103 S CB -0.432 62.776 63.200 0.014 0.000 0.808 103 S HN 0.757 nan 8.310 nan 0.000 0.478 104 D N 1.265 121.672 120.400 0.012 0.000 2.363 104 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 104 D C 1.489 177.778 176.300 -0.018 0.000 1.020 104 D CA 0.116 54.116 54.000 -0.000 0.000 0.892 104 D CB -0.539 40.264 40.800 0.006 0.000 0.900 104 D HN 0.342 nan 8.370 nan 0.000 0.531 105 V N 1.133 121.039 119.914 -0.013 0.000 2.688 105 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 105 V C 2.277 178.349 176.094 -0.037 0.000 1.084 105 V CA 2.116 64.397 62.300 -0.032 0.000 1.103 105 V CB -0.770 31.049 31.823 -0.007 0.000 0.688 105 V HN 0.475 nan 8.190 nan 0.000 0.480 106 S N -0.980 114.705 115.700 -0.026 0.000 2.469 106 S HA -0.268 4.202 4.470 -0.000 0.000 0.238 106 S C 1.688 176.261 174.600 -0.046 0.000 0.998 106 S CA 1.508 59.690 58.200 -0.030 0.000 0.957 106 S CB -0.450 62.738 63.200 -0.020 0.000 0.764 106 S HN 0.783 nan 8.310 nan 0.000 0.514 107 Q N 0.662 120.432 119.800 -0.051 0.000 2.378 107 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 107 Q C -0.011 175.929 176.000 -0.101 0.000 0.954 107 Q CA 0.240 56.006 55.803 -0.062 0.000 0.901 107 Q CB -0.116 28.595 28.738 -0.044 0.000 0.981 107 Q HN 0.440 nan 8.270 nan 0.000 0.483 108 V N 3.536 123.390 119.914 -0.100 0.000 2.540 108 V HA 0.015 4.135 4.120 -0.000 0.000 0.297 108 V C -2.016 173.991 176.094 -0.145 0.000 1.024 108 V CA -1.117 61.122 62.300 -0.102 0.000 1.105 108 V CB 0.074 31.866 31.823 -0.053 0.000 0.938 108 V HN 0.121 nan 8.190 nan 0.000 0.482 109 P HA 0.015 nan 4.420 nan 0.000 0.262 109 P C 0.962 178.095 177.300 -0.278 0.000 1.182 109 P CA 0.318 63.138 63.100 -0.467 0.000 0.761 109 P CB 0.485 31.574 31.700 -1.019 0.000 0.795 110 S N 2.004 117.564 115.700 -0.234 0.000 2.419 110 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 110 S C 1.849 176.368 174.600 -0.136 0.000 1.019 110 S CA 1.237 59.355 58.200 -0.137 0.000 0.982 110 S CB -1.230 61.906 63.200 -0.107 0.000 0.789 110 S HN 0.329 nan 8.310 nan 0.000 0.490 111 V N 0.078 119.838 119.914 -0.256 0.000 2.568 111 V HA -0.072 4.048 4.120 -0.000 0.000 0.253 111 V C 1.343 177.343 176.094 -0.158 0.000 1.072 111 V CA 1.491 63.624 62.300 -0.278 0.000 1.084 111 V CB -0.626 30.928 31.823 -0.449 0.000 0.676 111 V HN 0.778 nan 8.190 nan 0.000 0.469 112 W N -0.755 120.509 121.300 -0.060 0.000 3.132 112 W HA 0.343 5.003 4.660 -0.000 0.000 0.364 112 W C 2.325 178.809 176.519 -0.059 0.000 1.129 112 W CA 0.059 57.371 57.345 -0.056 0.000 1.815 112 W CB -0.803 28.611 29.460 -0.077 0.000 1.099 112 W HN 0.249 nan 8.180 nan 0.000 0.605 113 S N 1.933 117.701 115.700 0.113 0.000 2.374 113 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 113 S C 1.736 176.372 174.600 0.060 0.000 1.037 113 S CA 2.193 60.427 58.200 0.057 0.000 1.024 113 S CB -0.359 62.850 63.200 0.016 0.000 0.861 113 S HN 0.419 nan 8.310 nan 0.000 0.456 114 N N 1.570 120.312 118.700 0.070 0.000 2.550 114 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 114 N C 1.087 176.632 175.510 0.058 0.000 1.110 114 N CA 0.608 53.692 53.050 0.056 0.000 0.912 114 N CB -0.562 37.956 38.487 0.051 0.000 0.968 114 N HN 0.411 nan 8.380 nan 0.000 0.448 115 L N -0.170 121.097 121.223 0.072 0.000 2.554 115 L HA 0.340 4.680 4.340 -0.000 0.000 0.225 115 L C 0.505 177.389 176.870 0.024 0.000 1.104 115 L CA -0.185 54.680 54.840 0.042 0.000 0.866 115 L CB 0.036 42.108 42.059 0.022 0.000 1.047 115 L HN -0.007 nan 8.230 nan 0.000 0.468 116 I N 1.201 121.788 120.570 0.030 0.000 2.598 116 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 116 I C 0.630 176.774 176.117 0.045 0.000 1.140 116 I CA 0.037 61.351 61.300 0.023 0.000 1.420 116 I CB 0.682 38.690 38.000 0.014 0.000 1.387 116 I HN 0.013 nan 8.210 nan 0.000 0.553 117 A N 5.297 128.162 122.820 0.075 0.000 2.325 117 A HA 0.398 4.718 4.320 -0.000 0.000 0.333 117 A C -0.637 177.009 177.584 0.104 0.000 1.155 117 A CA -0.587 51.499 52.037 0.082 0.000 0.814 117 A CB 1.031 20.078 19.000 0.079 0.000 1.206 117 A HN 0.675 nan 8.150 nan 0.000 0.482 118 D N 2.232 122.678 120.400 0.075 0.000 2.396 118 D HA 0.297 4.937 4.640 -0.000 0.000 0.225 118 D C 0.446 176.782 176.300 0.060 0.000 1.121 118 D CA -0.410 53.639 54.000 0.081 0.000 0.853 118 D CB 0.825 41.663 40.800 0.064 0.000 1.043 118 D HN 0.185 nan 8.370 nan 0.000 0.500 119 L N 3.464 124.723 121.223 0.061 0.000 2.376 119 L HA 0.178 4.518 4.340 -0.000 0.000 0.219 119 L C 1.955 178.854 176.870 0.049 0.000 1.133 119 L CA 1.122 55.973 54.840 0.019 0.000 0.816 119 L CB -0.888 41.152 42.059 -0.032 0.000 0.933 119 L HN 0.841 nan 8.230 nan 0.000 0.449 120 G N 0.080 108.925 108.800 0.074 0.000 2.225 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 120 G C 0.212 175.121 174.900 0.015 0.000 1.060 120 G CA 0.373 45.500 45.100 0.044 0.000 0.833 120 G HN 0.312 nan 8.290 nan 0.000 0.498 121 I N -0.347 120.247 120.570 0.040 0.000 2.509 121 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 121 I C 0.126 176.137 176.117 -0.176 0.000 1.020 121 I CA -0.807 60.413 61.300 -0.133 0.000 1.088 121 I CB 1.962 39.840 38.000 -0.205 0.000 1.267 121 I HN 0.127 nan 8.210 nan 0.000 0.430 122 E N 4.428 124.426 120.200 -0.337 0.000 2.359 122 E HA 0.671 5.021 4.350 -0.000 0.000 0.266 122 E C -1.674 174.637 176.600 -0.481 0.000 0.920 122 E CA -0.726 55.545 56.400 -0.214 0.000 0.788 122 E CB 2.808 32.506 29.700 -0.004 0.000 1.279 122 E HN 0.250 nan 8.360 nan 0.000 0.438 123 F N 1.046 121.008 119.950 0.020 0.000 2.576 123 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 123 F C -0.683 175.195 175.800 0.129 0.000 1.078 123 F CA -0.947 57.035 58.000 -0.031 0.000 0.921 123 F CB 1.293 40.179 39.000 -0.190 0.000 1.232 123 F HN 0.365 nan 8.300 nan 0.000 0.459 124 F N 0.046 120.053 119.950 0.095 0.000 2.601 124 F HA 0.734 5.261 4.527 0.000 0.000 0.309 124 F C -1.651 174.173 175.800 0.040 0.000 1.089 124 F CA -1.539 56.493 58.000 0.053 0.000 0.940 124 F CB 0.958 39.976 39.000 0.031 0.000 1.273 124 F HN 0.257 nan 8.300 nan 0.000 0.450 125 L N 3.627 124.890 121.223 0.067 0.000 2.513 125 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 125 L C 0.948 177.845 176.870 0.045 0.000 1.187 125 L CA -0.327 54.492 54.840 -0.034 0.000 0.895 125 L CB 0.407 42.466 42.059 -0.001 0.000 1.147 125 L HN 0.964 nan 8.230 nan 0.000 0.483 126 A N 2.683 125.469 122.820 -0.056 0.000 2.587 126 A HA 0.148 4.468 4.320 -0.000 0.000 0.233 126 A C 1.225 178.971 177.584 0.270 0.000 1.049 126 A CA 0.498 52.624 52.037 0.149 0.000 0.754 126 A CB 0.091 19.318 19.000 0.378 0.000 0.977 126 A HN 0.909 nan 8.150 nan 0.000 0.509 127 T N -0.716 114.051 114.554 0.355 0.000 3.014 127 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 127 T C 0.523 175.348 174.700 0.210 0.000 1.060 127 T CA 0.468 62.719 62.100 0.250 0.000 1.040 127 T CB 0.003 68.998 68.868 0.212 0.000 0.971 127 T HN 0.593 nan 8.240 nan 0.000 0.497 128 K N 2.616 123.169 120.400 0.255 0.000 2.378 128 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 128 K C -1.019 175.722 176.600 0.236 0.000 0.931 128 K CA -0.827 55.574 56.287 0.190 0.000 0.794 128 K CB 1.898 34.484 32.500 0.144 0.000 1.181 128 K HN 0.310 nan 8.250 nan 0.000 0.425 129 D N 2.155 122.584 120.400 0.048 0.000 2.414 129 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 129 D C -1.843 174.310 176.300 -0.245 0.000 1.252 129 D CA -1.735 52.089 54.000 -0.292 0.000 0.999 129 D CB 0.321 40.880 40.800 -0.401 0.000 1.093 129 D HN 0.093 nan 8.370 nan 0.000 0.515 130 P HA -0.018 nan 4.420 nan 0.000 0.225 130 P C -0.112 177.112 177.300 -0.126 0.000 1.148 130 P CA 1.153 64.117 63.100 -0.227 0.000 0.779 130 P CB -0.015 31.418 31.700 -0.446 0.000 0.780 131 N N -1.685 116.917 118.700 -0.164 0.000 2.238 131 N HA 0.281 5.021 4.740 -0.000 0.000 0.222 131 N C 0.876 176.352 175.510 -0.057 0.000 1.133 131 N CA 0.437 53.430 53.050 -0.094 0.000 0.854 131 N CB 0.143 38.569 38.487 -0.102 0.000 1.041 131 N HN -0.018 nan 8.380 nan 0.000 0.510 132 G N 0.292 109.070 108.800 -0.038 0.000 2.159 132 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 132 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 132 G C -0.376 174.524 174.900 -0.001 0.000 0.977 132 G CA -0.409 44.688 45.100 -0.005 0.000 0.652 132 G HN 0.325 nan 8.290 nan 0.000 0.531 133 N N 0.445 119.133 118.700 -0.019 0.000 2.515 133 N HA 0.306 5.046 4.740 -0.000 0.000 0.279 133 N C 0.342 175.865 175.510 0.022 0.000 1.164 133 N CA -0.406 52.640 53.050 -0.006 0.000 0.982 133 N CB 0.758 39.230 38.487 -0.025 0.000 1.170 133 N HN 0.514 nan 8.380 nan 0.000 0.474 134 Q N 0.395 120.215 119.800 0.034 0.000 2.315 134 Q HA 0.028 4.368 4.340 -0.000 0.000 0.289 134 Q C -0.585 175.458 176.000 0.072 0.000 1.044 134 Q CA 0.771 56.607 55.803 0.056 0.000 0.920 134 Q CB 0.521 29.286 28.738 0.045 0.000 1.214 134 Q HN 0.572 nan 8.270 nan 0.000 0.392 135 T N 0.598 115.216 114.554 0.108 0.000 2.868 135 T HA 0.268 4.618 4.350 -0.000 0.000 0.306 135 T C 0.704 175.476 174.700 0.119 0.000 1.224 135 T CA -0.007 62.176 62.100 0.138 0.000 1.012 135 T CB 1.445 70.461 68.868 0.247 0.000 1.221 135 T HN 0.738 nan 8.240 nan 0.000 0.499 136 T N -0.253 114.356 114.554 0.091 0.000 3.085 136 T HA 0.285 4.635 4.350 -0.000 0.000 0.263 136 T C 1.733 176.449 174.700 0.026 0.000 1.127 136 T CA 1.107 63.238 62.100 0.052 0.000 1.103 136 T CB -0.508 68.373 68.868 0.022 0.000 0.921 136 T HN 1.757 nan 8.240 nan 0.000 0.510 137 G N 1.235 110.054 108.800 0.031 0.000 2.148 137 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.254 137 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.254 137 G C -0.037 174.676 174.900 -0.313 0.000 0.981 137 G CA 0.293 45.320 45.100 -0.122 0.000 0.670 137 G HN 0.671 nan 8.290 nan 0.000 0.528 138 I N 1.353 121.793 120.570 -0.217 0.000 2.466 138 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 138 I C 0.477 176.486 176.117 -0.181 0.000 1.026 138 I CA -0.436 60.713 61.300 -0.251 0.000 1.078 138 I CB 2.273 40.191 38.000 -0.137 0.000 1.249 138 I HN 0.217 nan 8.210 nan 0.000 0.429 139 T N 2.984 117.401 114.554 -0.228 0.000 2.925 139 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 139 T C -0.293 174.416 174.700 0.016 0.000 1.021 139 T CA -0.919 61.157 62.100 -0.039 0.000 1.042 139 T CB 1.616 70.519 68.868 0.059 0.000 1.037 139 T HN 0.552 nan 8.240 nan 0.000 0.481 140 R N 1.366 121.926 120.500 0.101 0.000 2.483 140 R HA 0.564 4.904 4.340 -0.000 0.000 0.303 140 R C -1.131 175.333 176.300 0.272 0.000 0.987 140 R CA -0.713 55.513 56.100 0.211 0.000 0.881 140 R CB 2.283 32.698 30.300 0.192 0.000 1.177 140 R HN 0.731 nan 8.270 nan 0.000 0.451 141 T N 2.378 117.076 114.554 0.240 0.000 2.840 141 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 141 T C -0.620 173.875 174.700 -0.342 0.000 0.991 141 T CA -0.605 61.511 62.100 0.027 0.000 0.964 141 T CB 1.815 70.693 68.868 0.016 0.000 0.954 141 T HN 0.421 nan 8.240 nan 0.000 0.438 142 Q N 1.863 121.299 119.800 -0.608 0.000 2.327 142 Q HA 0.491 4.831 4.340 -0.000 0.000 0.254 142 Q C -0.417 175.254 176.000 -0.548 0.000 0.952 142 Q CA -0.004 55.083 55.803 -1.193 0.000 0.884 142 Q CB 0.820 28.868 28.738 -1.150 0.000 1.224 142 Q HN 0.654 nan 8.270 nan 0.000 0.422 143 T N 0.345 114.620 114.554 -0.464 0.000 2.896 143 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 143 T C 0.403 175.007 174.700 -0.160 0.000 1.108 143 T CA -0.130 61.861 62.100 -0.182 0.000 1.004 143 T CB 1.352 70.237 68.868 0.028 0.000 1.159 143 T HN 0.690 nan 8.240 nan 0.000 0.499 144 S N 1.468 117.098 115.700 -0.116 0.000 2.535 144 S HA 0.209 4.679 4.470 -0.000 0.000 0.214 144 S C 0.652 175.176 174.600 -0.127 0.000 0.980 144 S CA -0.209 57.928 58.200 -0.105 0.000 0.907 144 S CB -0.127 63.019 63.200 -0.091 0.000 0.790 144 S HN 0.507 nan 8.310 nan 0.000 0.510 145 V N 3.682 123.491 119.914 -0.176 0.000 2.655 145 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 145 V C 1.824 177.747 176.094 -0.285 0.000 1.044 145 V CA 0.850 62.933 62.300 -0.362 0.000 1.095 145 V CB 0.901 32.296 31.823 -0.713 0.000 0.952 145 V HN 0.718 nan 8.190 nan 0.000 0.485 146 T N 0.902 115.295 114.554 -0.268 0.000 3.014 146 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 146 T C -0.010 174.744 174.700 0.089 0.000 1.060 146 T CA 0.147 62.229 62.100 -0.030 0.000 1.040 146 T CB -0.018 68.897 68.868 0.079 0.000 0.971 146 T HN 0.621 nan 8.240 nan 0.000 0.497 147 F N -0.471 119.321 119.950 -0.264 0.000 2.678 147 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 147 F C -1.922 173.633 175.800 -0.409 0.000 1.118 147 F CA -2.548 55.339 58.000 -0.187 0.000 0.959 147 F CB 0.739 39.702 39.000 -0.062 0.000 1.305 147 F HN -0.146 nan 8.300 nan 0.000 0.443 148 F N 0.572 120.625 119.950 0.171 0.000 2.541 148 F HA 0.839 5.366 4.527 -0.000 0.000 0.331 148 F C 0.556 176.469 175.800 0.189 0.000 1.057 148 F CA -0.302 57.742 58.000 0.073 0.000 0.975 148 F CB 2.436 41.471 39.000 0.057 0.000 1.246 148 F HN 0.849 nan 8.300 nan 0.000 0.484 149 T N -4.161 110.567 114.554 0.289 0.000 2.742 149 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 149 T C 0.688 175.345 174.700 -0.070 0.000 1.025 149 T CA -0.062 62.122 62.100 0.141 0.000 1.020 149 T CB 1.045 69.986 68.868 0.122 0.000 1.317 149 T HN 0.653 nan 8.240 nan 0.000 0.538 150 T N -1.093 113.281 114.554 -0.301 0.000 3.098 150 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 150 T C 1.701 176.194 174.700 -0.345 0.000 1.145 150 T CA 0.901 62.551 62.100 -0.749 0.000 1.092 150 T CB -0.772 67.754 68.868 -0.569 0.000 0.908 150 T HN 0.464 nan 8.240 nan 0.000 0.526 151 S N 1.527 117.160 115.700 -0.111 0.000 2.603 151 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 151 S C 0.399 175.043 174.600 0.072 0.000 0.972 151 S CA 0.329 58.526 58.200 -0.005 0.000 0.935 151 S CB -0.347 62.861 63.200 0.013 0.000 0.769 151 S HN 0.568 nan 8.310 nan 0.000 0.536 152 D N 0.125 120.585 120.400 0.100 0.000 3.091 152 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 152 D C 0.559 176.948 176.300 0.147 0.000 1.129 152 D CA 0.769 54.843 54.000 0.124 0.000 0.913 152 D CB -1.455 39.434 40.800 0.149 0.000 1.101 152 D HN 0.423 nan 8.370 nan 0.000 0.426 153 E N 0.161 120.475 120.200 0.190 0.000 2.160 153 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 153 E C 2.025 178.752 176.600 0.211 0.000 0.991 153 E CA 0.919 57.475 56.400 0.261 0.000 0.810 153 E CB 0.049 29.903 29.700 0.256 0.000 0.742 153 E HN 0.352 nan 8.360 nan 0.000 0.466 154 V N 0.675 120.543 119.914 -0.077 0.000 3.141 154 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 154 V C 1.065 176.715 176.094 -0.739 0.000 1.126 154 V CA 1.388 63.283 62.300 -0.674 0.000 1.141 154 V CB -0.174 31.015 31.823 -1.055 0.000 0.743 154 V HN 0.186 nan 8.190 nan 0.000 0.492 155 K N -0.699 119.252 120.400 -0.748 0.000 2.387 155 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 155 K C -0.684 175.447 176.600 -0.782 0.000 1.022 155 K CA 0.035 55.688 56.287 -1.057 0.000 1.128 155 K CB 0.321 32.023 32.500 -1.331 0.000 0.853 155 K HN 0.394 nan 8.250 nan 0.000 0.523 156 F N -0.770 119.116 119.950 -0.108 0.000 2.561 156 F HA 0.293 4.820 4.527 -0.000 0.000 0.313 156 F C 0.997 176.799 175.800 0.003 0.000 1.126 156 F CA -1.005 56.983 58.000 -0.019 0.000 0.918 156 F CB 1.573 40.565 39.000 -0.014 0.000 1.199 156 F HN -0.187 nan 8.300 nan 0.000 0.444 157 A N 1.330 124.261 122.820 0.185 0.000 1.940 157 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 157 A C 2.317 179.968 177.584 0.111 0.000 1.176 157 A CA 2.336 54.443 52.037 0.117 0.000 0.631 157 A CB -1.016 18.038 19.000 0.090 0.000 0.814 157 A HN 0.844 nan 8.150 nan 0.000 0.446 158 S N 0.463 116.241 115.700 0.130 0.000 2.387 158 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 158 S C 1.568 176.197 174.600 0.047 0.000 1.035 158 S CA 1.840 60.079 58.200 0.064 0.000 1.014 158 S CB -0.786 62.426 63.200 0.021 0.000 0.836 158 S HN 1.003 nan 8.310 nan 0.000 0.466 159 S N -0.454 115.304 115.700 0.096 0.000 2.574 159 S HA 0.612 5.082 4.470 -0.000 0.000 0.242 159 S C 1.167 175.841 174.600 0.124 0.000 0.982 159 S CA -0.006 58.240 58.200 0.077 0.000 0.977 159 S CB -0.031 63.227 63.200 0.095 0.000 0.814 159 S HN 1.500 nan 8.310 nan 0.000 0.464 160 G N -0.128 108.741 108.800 0.115 0.000 2.136 160 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.242 160 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.242 160 G C 0.441 175.491 174.900 0.251 0.000 0.989 160 G CA -0.079 45.102 45.100 0.135 0.000 0.682 160 G HN 1.031 nan 8.290 nan 0.000 0.522 161 G N -0.792 108.116 108.800 0.180 0.000 3.099 161 G HA2 0.692 4.652 3.960 -0.000 0.000 0.151 161 G HA3 0.692 4.652 3.960 -0.000 0.000 0.151 161 G C -0.486 174.431 174.900 0.027 0.000 1.265 161 G CA 0.509 45.626 45.100 0.027 0.000 0.981 161 G HN 0.678 nan 8.290 nan 0.000 0.601 162 E N -0.106 120.109 120.200 0.024 0.000 2.290 162 E HA 0.378 4.728 4.350 -0.000 0.000 0.274 162 E C -1.561 175.047 176.600 0.014 0.000 0.889 162 E CA -0.655 55.756 56.400 0.018 0.000 0.760 162 E CB 1.489 31.163 29.700 -0.044 0.000 1.206 162 E HN 0.223 nan 8.360 nan 0.000 0.419 163 D N 2.005 122.395 120.400 -0.015 0.000 2.423 163 D HA 0.290 4.930 4.640 -0.000 0.000 0.238 163 D C -0.234 176.056 176.300 -0.015 0.000 1.142 163 D CA 0.299 54.300 54.000 0.001 0.000 0.884 163 D CB 0.898 41.740 40.800 0.069 0.000 1.199 163 D HN 0.532 nan 8.370 nan 0.000 0.438 164 A N 2.142 125.033 122.820 0.119 0.000 2.445 164 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 164 A C -0.356 177.403 177.584 0.292 0.000 1.075 164 A CA -0.295 51.857 52.037 0.191 0.000 0.777 164 A CB 0.122 19.305 19.000 0.305 0.000 1.013 164 A HN 0.426 nan 8.150 nan 0.000 0.493 165 W N 0.846 122.121 121.300 -0.042 0.000 2.215 165 W HA 0.456 5.116 4.660 -0.000 0.000 0.342 165 W C -2.218 174.349 176.519 0.080 0.000 1.237 165 W CA -2.196 55.100 57.345 -0.082 0.000 1.283 165 W CB -0.596 28.625 29.460 -0.398 0.000 1.131 165 W HN 0.396 nan 8.180 nan 0.000 0.606 166 P HA -0.000 nan 4.420 nan 0.000 0.260 166 P C 0.299 177.820 177.300 0.369 0.000 1.185 166 P CA 0.720 64.000 63.100 0.300 0.000 0.763 166 P CB 0.343 32.184 31.700 0.234 0.000 0.776 167 A N 4.191 127.191 122.820 0.300 0.000 2.168 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 167 A C 1.577 179.364 177.584 0.338 0.000 1.152 167 A CA 1.212 53.475 52.037 0.377 0.000 0.716 167 A CB -0.660 18.550 19.000 0.349 0.000 0.794 167 A HN 0.559 nan 8.150 nan 0.000 0.465 168 D N -0.821 119.645 120.400 0.109 0.000 2.347 168 D HA -0.070 4.570 4.640 -0.000 0.000 0.213 168 D C 1.549 177.476 176.300 -0.622 0.000 0.985 168 D CA 0.621 54.528 54.000 -0.154 0.000 0.879 168 D CB -0.213 40.521 40.800 -0.110 0.000 0.919 168 D HN 0.508 nan 8.370 nan 0.000 0.526 169 R N -1.750 118.521 120.500 -0.382 0.000 2.453 169 R HA 0.197 4.537 4.340 -0.000 0.000 0.233 169 R C -0.331 175.669 176.300 -0.500 0.000 0.895 169 R CA -0.061 55.668 56.100 -0.619 0.000 1.028 169 R CB 0.828 30.813 30.300 -0.525 0.000 1.255 169 R HN 0.101 nan 8.270 nan 0.000 0.571 170 Y N 0.159 120.622 120.300 0.272 0.000 2.512 170 Y HA 0.335 4.885 4.550 -0.000 0.000 0.348 170 Y C -0.699 175.388 175.900 0.313 0.000 0.990 170 Y CA -1.442 56.836 58.100 0.297 0.000 1.033 170 Y CB 1.641 40.211 38.460 0.183 0.000 1.259 170 Y HN -0.196 nan 8.280 nan 0.000 0.461 171 L N 4.337 125.629 121.223 0.115 0.000 2.283 171 L HA 0.399 4.739 4.340 -0.000 0.000 0.287 171 L C -0.596 176.048 176.870 -0.377 0.000 1.073 171 L CA -0.330 54.290 54.840 -0.366 0.000 0.822 171 L CB -0.029 41.535 42.059 -0.825 0.000 1.186 171 L HN 0.541 nan 8.230 nan 0.000 0.436 172 N N 6.921 125.403 118.700 -0.363 0.000 2.430 172 N HA 0.303 5.043 4.740 -0.000 0.000 0.265 172 N C -0.833 174.280 175.510 -0.661 0.000 1.100 172 N CA 0.038 52.706 53.050 -0.636 0.000 0.961 172 N CB 1.271 39.329 38.487 -0.714 0.000 1.075 172 N HN 0.576 nan 8.380 nan 0.000 0.478 173 I N 2.348 122.478 120.570 -0.733 0.000 2.382 173 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 173 I C -0.186 175.633 176.117 -0.497 0.000 1.002 173 I CA -0.743 60.273 61.300 -0.472 0.000 1.135 173 I CB 1.434 39.217 38.000 -0.362 0.000 1.288 173 I HN 0.273 nan 8.210 nan 0.000 0.448 174 W N 5.774 126.903 121.300 -0.284 0.000 2.438 174 W HA 0.563 5.223 4.660 0.000 0.000 0.324 174 W C -0.690 175.602 176.519 -0.378 0.000 1.119 174 W CA -0.676 56.502 57.345 -0.278 0.000 1.221 174 W CB 2.072 31.369 29.460 -0.273 0.000 1.253 174 W HN 0.097 nan 8.180 nan 0.000 0.555 175 V N 3.681 123.492 119.914 -0.172 0.000 2.483 175 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 175 V C 0.131 176.161 176.094 -0.106 0.000 1.027 175 V CA -0.586 61.538 62.300 -0.293 0.000 0.855 175 V CB 1.222 32.691 31.823 -0.590 0.000 0.995 175 V HN 0.732 nan 8.190 nan 0.000 0.424 176 C N 2.017 121.296 119.300 -0.036 0.000 3.213 176 C HA 0.666 5.126 4.460 -0.000 0.000 0.319 176 C C 1.309 176.422 174.990 0.205 0.000 1.386 176 C CA -0.525 58.549 59.018 0.093 0.000 1.494 176 C CB 1.550 29.305 27.740 0.025 0.000 1.905 176 C HN 0.909 nan 8.230 nan 0.000 0.456 177 H N -0.265 118.926 119.070 0.202 0.000 2.384 177 H HA 0.387 4.943 4.556 -0.000 0.000 0.300 177 H C 0.242 175.671 175.328 0.169 0.000 1.057 177 H CA 1.734 57.884 56.048 0.170 0.000 1.370 177 H CB 0.199 30.065 29.762 0.174 0.000 1.417 177 H HN 0.545 nan 8.280 nan 0.000 0.527 178 V N 1.730 121.744 119.914 0.167 0.000 2.588 178 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 178 V C -0.812 175.420 176.094 0.230 0.000 1.042 178 V CA -0.779 61.578 62.300 0.095 0.000 0.877 178 V CB 2.159 34.059 31.823 0.128 0.000 0.996 178 V HN 0.138 nan 8.190 nan 0.000 0.425 179 L N 4.858 126.169 121.223 0.146 0.000 2.385 179 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 179 L C -0.422 176.510 176.870 0.104 0.000 0.990 179 L CA -0.577 54.378 54.840 0.191 0.000 0.821 179 L CB 2.205 44.375 42.059 0.185 0.000 1.279 179 L HN 0.562 nan 8.230 nan 0.000 0.412 180 K N 1.514 121.988 120.400 0.124 0.000 2.318 180 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 180 K C -0.382 176.233 176.600 0.024 0.000 0.942 180 K CA -0.656 55.648 56.287 0.029 0.000 0.808 180 K CB 2.493 34.963 32.500 -0.050 0.000 1.189 180 K HN 0.658 nan 8.250 nan 0.000 0.428 181 S N 0.748 116.447 115.700 -0.002 0.000 2.634 181 S HA 0.084 4.554 4.470 -0.000 0.000 0.261 181 S C 0.961 175.561 174.600 -0.000 0.000 1.271 181 S CA -0.410 57.785 58.200 -0.008 0.000 0.985 181 S CB 0.782 63.991 63.200 0.016 0.000 0.968 181 S HN 0.535 nan 8.310 nan 0.000 0.568 182 E N 0.772 120.972 120.200 -0.001 0.000 2.160 182 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 182 E C 1.618 178.229 176.600 0.017 0.000 0.991 182 E CA 1.345 57.752 56.400 0.012 0.000 0.810 182 E CB -0.610 29.098 29.700 0.012 0.000 0.742 182 E HN 0.834 nan 8.360 nan 0.000 0.466 183 I N -3.149 117.431 120.570 0.016 0.000 3.749 183 I HA 0.299 4.469 4.170 -0.000 0.000 0.314 183 I C 1.062 177.173 176.117 -0.011 0.000 1.267 183 I CA 0.616 61.922 61.300 0.010 0.000 1.169 183 I CB -0.323 37.689 38.000 0.021 0.000 1.009 183 I HN 0.043 nan 8.210 nan 0.000 0.444 184 G N 1.390 110.177 108.800 -0.022 0.000 2.148 184 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 184 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 184 G C -0.036 174.816 174.900 -0.080 0.000 0.981 184 G CA 0.243 45.303 45.100 -0.067 0.000 0.670 184 G HN 0.697 nan 8.290 nan 0.000 0.528 185 Q N 0.276 120.047 119.800 -0.048 0.000 2.327 185 Q HA 0.476 4.816 4.340 -0.000 0.000 0.254 185 Q C -0.122 175.841 176.000 -0.061 0.000 0.952 185 Q CA -0.349 55.423 55.803 -0.051 0.000 0.884 185 Q CB 0.964 29.686 28.738 -0.027 0.000 1.224 185 Q HN 0.334 nan 8.270 nan 0.000 0.422 186 D N 1.986 122.341 120.400 -0.076 0.000 2.417 186 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 186 D C -0.727 175.533 176.300 -0.067 0.000 1.166 186 D CA 0.015 53.970 54.000 -0.076 0.000 0.881 186 D CB 0.426 41.176 40.800 -0.083 0.000 1.164 186 D HN 0.488 nan 8.370 nan 0.000 0.467 187 I N -0.184 120.358 120.570 -0.047 0.000 3.145 187 I HA 0.340 4.510 4.170 -0.000 0.000 0.313 187 I C 0.020 176.098 176.117 -0.065 0.000 1.122 187 I CA -1.043 60.224 61.300 -0.054 0.000 0.987 187 I CB 1.843 39.852 38.000 0.015 0.000 1.236 187 I HN 0.276 nan 8.210 nan 0.000 0.453 188 L N 1.683 122.834 121.223 -0.119 0.000 2.463 188 L HA 0.553 4.893 4.340 -0.000 0.000 0.219 188 L C 0.909 177.769 176.870 -0.017 0.000 1.088 188 L CA 0.510 55.265 54.840 -0.141 0.000 0.849 188 L CB 0.173 42.023 42.059 -0.348 0.000 1.012 188 L HN 0.953 nan 8.230 nan 0.000 0.468 189 G N -0.881 107.958 108.800 0.066 0.000 2.368 189 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 189 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 189 G C -2.216 172.856 174.900 0.287 0.000 1.467 189 G CA -0.397 44.786 45.100 0.137 0.000 0.804 189 G HN -0.031 nan 8.290 nan 0.000 0.535 190 Y N -1.724 118.644 120.300 0.114 0.000 2.624 190 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 190 Y C -0.395 175.570 175.900 0.108 0.000 1.155 190 Y CA -0.988 57.192 58.100 0.134 0.000 1.046 190 Y CB 1.104 39.627 38.460 0.104 0.000 1.316 190 Y HN 1.440 nan 8.280 nan 0.000 0.457 191 A N 2.126 125.025 122.820 0.133 0.000 2.386 191 A HA 0.710 5.030 4.320 -0.000 0.000 0.308 191 A C -1.516 176.100 177.584 0.053 0.000 1.128 191 A CA -1.002 51.032 52.037 -0.005 0.000 0.789 191 A CB 2.063 21.040 19.000 -0.039 0.000 1.325 191 A HN 0.849 nan 8.150 nan 0.000 0.437 192 Q N 0.684 120.531 119.800 0.078 0.000 2.322 192 Q HA 0.576 4.916 4.340 -0.000 0.000 0.265 192 Q C -1.515 174.518 176.000 0.056 0.000 0.985 192 Q CA -0.454 55.436 55.803 0.146 0.000 0.849 192 Q CB 0.687 29.551 28.738 0.211 0.000 1.274 192 Q HN 0.579 nan 8.270 nan 0.000 0.449 193 F N 3.892 123.870 119.950 0.047 0.000 2.485 193 F HA 0.252 4.779 4.527 0.000 0.000 0.327 193 F C -1.541 174.231 175.800 -0.046 0.000 1.203 193 F CA -1.391 56.591 58.000 -0.029 0.000 1.295 193 F CB -0.065 38.901 39.000 -0.055 0.000 1.191 193 F HN 0.528 nan 8.300 nan 0.000 0.588 194 P HA 0.173 nan 4.420 nan 0.000 0.268 194 P C 0.526 177.857 177.300 0.053 0.000 1.208 194 P CA 0.868 63.946 63.100 -0.037 0.000 0.777 194 P CB 0.519 32.171 31.700 -0.081 0.000 0.875 195 G N 0.183 109.003 108.800 0.033 0.000 2.194 195 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.236 195 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.236 195 G C 0.590 175.534 174.900 0.074 0.000 0.987 195 G CA -0.108 45.023 45.100 0.051 0.000 0.635 195 G HN 0.901 nan 8.290 nan 0.000 0.520 196 G N 0.444 109.304 108.800 0.099 0.000 2.588 196 G HA2 0.663 4.623 3.960 -0.000 0.000 0.281 196 G HA3 0.663 4.623 3.960 -0.000 0.000 0.281 196 G C -1.660 173.310 174.900 0.118 0.000 1.236 196 G CA -0.300 44.870 45.100 0.117 0.000 0.969 196 G HN 0.325 nan 8.290 nan 0.000 0.504 197 P HA 0.248 nan 4.420 nan 0.000 0.275 197 P C 0.634 178.025 177.300 0.152 0.000 1.227 197 P CA 0.140 63.318 63.100 0.129 0.000 0.781 197 P CB 1.468 33.249 31.700 0.135 0.000 0.906 198 A N 3.025 125.934 122.820 0.149 0.000 1.978 198 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 198 A C 1.906 179.600 177.584 0.183 0.000 1.170 198 A CA 1.676 53.818 52.037 0.175 0.000 0.636 198 A CB -1.061 18.031 19.000 0.154 0.000 0.810 198 A HN 0.559 nan 8.150 nan 0.000 0.448 199 E N -0.451 119.843 120.200 0.157 0.000 2.209 199 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 199 E C 1.623 178.231 176.600 0.013 0.000 0.993 199 E CA 1.712 58.180 56.400 0.114 0.000 0.819 199 E CB -0.250 29.572 29.700 0.203 0.000 0.745 199 E HN 0.809 nan 8.360 nan 0.000 0.477 200 T N -2.911 111.694 114.554 0.085 0.000 3.200 200 T HA 0.162 4.512 4.350 -0.000 0.000 0.284 200 T C -0.103 174.696 174.700 0.164 0.000 1.009 200 T CA -0.463 61.647 62.100 0.017 0.000 0.907 200 T CB -0.094 68.793 68.868 0.031 0.000 1.120 200 T HN -0.081 nan 8.240 nan 0.000 0.534 201 D N 0.592 121.159 120.400 0.279 0.000 2.350 201 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 201 D C 0.853 177.435 176.300 0.469 0.000 1.119 201 D CA 1.368 55.588 54.000 0.367 0.000 0.886 201 D CB 0.167 41.194 40.800 0.378 0.000 1.195 201 D HN 0.564 nan 8.370 nan 0.000 0.437 202 G N 0.847 109.919 108.800 0.453 0.000 2.278 202 G HA2 0.270 4.230 3.960 -0.000 0.000 0.265 202 G HA3 0.270 4.230 3.960 -0.000 0.000 0.265 202 G C -1.045 173.914 174.900 0.100 0.000 1.329 202 G CA -0.361 44.854 45.100 0.192 0.000 1.017 202 G HN 1.184 nan 8.290 nan 0.000 0.472 203 V N -2.885 117.020 119.914 -0.015 0.000 2.962 203 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 203 V C -0.381 175.676 176.094 -0.062 0.000 1.099 203 V CA -0.989 61.251 62.300 -0.100 0.000 0.971 203 V CB 1.637 33.377 31.823 -0.139 0.000 1.028 203 V HN 1.470 nan 8.190 nan 0.000 0.430 204 V N 4.086 123.853 119.914 -0.245 0.000 2.656 204 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 204 V C -0.708 175.322 176.094 -0.106 0.000 1.051 204 V CA -0.375 61.803 62.300 -0.204 0.000 0.893 204 V CB 1.686 33.236 31.823 -0.455 0.000 0.999 204 V HN 0.815 nan 8.190 nan 0.000 0.426 205 I N 4.306 124.833 120.570 -0.070 0.000 2.619 205 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 205 I C -0.015 176.090 176.117 -0.019 0.000 1.100 205 I CA -0.777 60.525 61.300 0.003 0.000 1.043 205 I CB 2.117 40.195 38.000 0.129 0.000 1.239 205 I HN 0.538 nan 8.210 nan 0.000 0.420 206 V N 2.144 122.075 119.914 0.029 0.000 2.811 206 V HA 0.153 4.273 4.120 -0.000 0.000 0.302 206 V C 1.404 177.540 176.094 0.070 0.000 1.063 206 V CA -0.083 62.237 62.300 0.034 0.000 1.088 206 V CB 0.734 32.561 31.823 0.007 0.000 0.982 206 V HN 0.944 nan 8.190 nan 0.000 0.485 207 D N 3.562 124.017 120.400 0.092 0.000 2.149 207 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 207 D C 1.670 178.083 176.300 0.188 0.000 0.990 207 D CA 1.722 55.808 54.000 0.142 0.000 0.839 207 D CB 0.105 41.003 40.800 0.164 0.000 0.948 207 D HN 0.819 nan 8.370 nan 0.000 0.460 208 A N 0.532 123.445 122.820 0.155 0.000 2.216 208 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 208 A C 2.007 179.687 177.584 0.160 0.000 1.160 208 A CA 1.082 53.207 52.037 0.146 0.000 0.725 208 A CB -0.204 18.865 19.000 0.116 0.000 0.784 208 A HN 0.411 nan 8.150 nan 0.000 0.472 209 A N -1.735 121.183 122.820 0.163 0.000 2.631 209 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 209 A C -0.316 177.392 177.584 0.207 0.000 1.156 209 A CA -0.325 51.816 52.037 0.173 0.000 0.963 209 A CB -0.095 18.950 19.000 0.076 0.000 1.202 209 A HN 0.334 nan 8.150 nan 0.000 0.523 210 F N 0.497 120.465 119.950 0.029 0.000 2.477 210 F HA 0.553 5.080 4.527 -0.000 0.000 0.335 210 F C 0.695 176.493 175.800 -0.003 0.000 1.130 210 F CA 0.517 58.516 58.000 -0.003 0.000 0.948 210 F CB 1.230 40.221 39.000 -0.015 0.000 1.154 210 F HN 0.645 nan 8.300 nan 0.000 0.439 211 G N 3.647 112.189 108.800 -0.430 0.000 2.741 211 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.222 211 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.222 211 G C 0.254 175.088 174.900 -0.110 0.000 1.364 211 G CA -0.085 44.839 45.100 -0.295 0.000 0.866 211 G HN 1.380 nan 8.290 nan 0.000 0.555 212 T N -3.757 110.751 114.554 -0.077 0.000 3.170 212 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 212 T C 0.634 175.325 174.700 -0.014 0.000 0.992 212 T CA 1.360 63.438 62.100 -0.036 0.000 0.909 212 T CB 0.639 69.482 68.868 -0.042 0.000 1.133 212 T HN 1.628 nan 8.240 nan 0.000 0.530 213 T N -1.006 113.544 114.554 -0.007 0.000 2.647 213 T HA 0.624 4.974 4.350 -0.000 0.000 0.295 213 T C 0.805 175.517 174.700 0.020 0.000 1.126 213 T CA 0.847 62.949 62.100 0.004 0.000 1.040 213 T CB 1.090 69.955 68.868 -0.004 0.000 1.472 213 T HN 0.936 nan 8.240 nan 0.000 0.500 214 G N 1.046 109.857 108.800 0.018 0.000 2.565 214 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.295 214 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.295 214 G C 1.137 176.061 174.900 0.041 0.000 1.165 214 G CA 1.682 46.797 45.100 0.026 0.000 0.977 214 G HN 1.848 nan 8.290 nan 0.000 0.546 215 T N -0.209 114.382 114.554 0.062 0.000 3.129 215 T HA 0.595 4.945 4.350 -0.000 0.000 0.251 215 T C 1.263 176.022 174.700 0.098 0.000 1.117 215 T CA 1.421 63.571 62.100 0.083 0.000 1.034 215 T CB -0.123 68.810 68.868 0.108 0.000 0.968 215 T HN 2.028 nan 8.240 nan 0.000 0.526 216 A N 1.586 124.459 122.820 0.090 0.000 2.520 216 A HA 0.574 4.894 4.320 -0.000 0.000 0.245 216 A C -0.046 177.585 177.584 0.078 0.000 1.072 216 A CA -0.176 51.917 52.037 0.095 0.000 0.761 216 A CB -0.158 18.884 19.000 0.071 0.000 1.004 216 A HN 0.630 nan 8.150 nan 0.000 0.499 217 L N 4.099 125.380 121.223 0.096 0.000 2.365 217 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 217 L C -2.294 174.604 176.870 0.046 0.000 1.000 217 L CA -2.313 52.569 54.840 0.070 0.000 0.819 217 L CB 2.425 44.533 42.059 0.082 0.000 1.284 217 L HN 0.443 nan 8.230 nan 0.000 0.418 218 P HA 0.087 nan 4.420 nan 0.000 0.269 218 P C -2.227 174.963 177.300 -0.183 0.000 1.209 218 P CA -0.900 62.143 63.100 -0.095 0.000 0.776 218 P CB -0.053 31.599 31.700 -0.079 0.000 0.876 219 P HA 0.235 nan 4.420 nan 0.000 0.258 219 P C -0.625 176.272 177.300 -0.672 0.000 1.416 219 P CA 0.193 62.957 63.100 -0.561 0.000 0.927 219 P CB -0.078 31.218 31.700 -0.673 0.000 1.444 220 F N 1.504 121.463 119.950 0.015 0.000 2.893 220 F HA 0.210 4.737 4.527 -0.000 0.000 0.340 220 F C 0.727 176.535 175.800 0.014 0.000 1.300 220 F CA -0.925 57.085 58.000 0.016 0.000 1.227 220 F CB 0.148 39.157 39.000 0.016 0.000 1.044 220 F HN -0.102 nan 8.300 nan 0.000 0.512 221 D N -1.475 118.978 120.400 0.087 0.000 2.571 221 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 221 D C 0.790 177.104 176.300 0.023 0.000 1.267 221 D CA -0.014 54.018 54.000 0.053 0.000 0.823 221 D CB 0.203 41.019 40.800 0.026 0.000 1.056 221 D HN 0.049 nan 8.370 nan 0.000 0.494 222 K N 0.301 120.721 120.400 0.032 0.000 2.438 222 K HA 0.334 4.654 4.320 -0.000 0.000 0.205 222 K C 1.142 177.737 176.600 -0.007 0.000 1.033 222 K CA 0.141 56.435 56.287 0.012 0.000 1.089 222 K CB 0.983 33.498 32.500 0.025 0.000 0.857 222 K HN 0.258 nan 8.250 nan 0.000 0.522 223 G N 2.124 110.911 108.800 -0.022 0.000 2.153 223 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 223 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 223 G C 0.938 175.804 174.900 -0.057 0.000 0.994 223 G CA 0.536 45.580 45.100 -0.094 0.000 0.698 223 G HN 0.246 nan 8.290 nan 0.000 0.521 224 R N -0.113 120.403 120.500 0.026 0.000 2.200 224 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 224 R C 2.724 179.071 176.300 0.077 0.000 1.033 224 R CA 1.542 57.670 56.100 0.047 0.000 1.000 224 R CB -0.655 29.729 30.300 0.141 0.000 0.906 224 R HN 0.422 nan 8.270 nan 0.000 0.462 225 T N 0.263 114.864 114.554 0.079 0.000 2.684 225 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 225 T C 1.865 176.626 174.700 0.101 0.000 1.036 225 T CA 1.605 63.747 62.100 0.070 0.000 1.148 225 T CB -0.341 68.543 68.868 0.027 0.000 0.863 225 T HN 0.353 nan 8.240 nan 0.000 0.436 226 A N 1.288 124.138 122.820 0.049 0.000 1.902 226 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 226 A C 2.569 180.159 177.584 0.011 0.000 1.181 226 A CA 2.085 54.127 52.037 0.008 0.000 0.623 226 A CB -1.291 17.655 19.000 -0.089 0.000 0.818 226 A HN 0.480 nan 8.150 nan 0.000 0.443 227 T N -1.212 113.345 114.554 0.005 0.000 2.684 227 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 227 T C 1.837 176.605 174.700 0.112 0.000 1.036 227 T CA 1.986 64.115 62.100 0.050 0.000 1.148 227 T CB -0.484 68.155 68.868 -0.382 0.000 0.863 227 T HN 0.826 nan 8.240 nan 0.000 0.436 228 H N 1.176 120.241 119.070 -0.008 0.000 2.293 228 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 228 H C 2.324 177.622 175.328 -0.051 0.000 1.082 228 H CA 1.687 57.748 56.048 0.020 0.000 1.308 228 H CB 0.072 29.896 29.762 0.103 0.000 1.375 228 H HN 0.167 nan 8.280 nan 0.000 0.495 229 E N 0.441 120.761 120.200 0.199 0.000 2.072 229 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 229 E C 2.518 179.154 176.600 0.059 0.000 0.985 229 E CA 1.083 57.574 56.400 0.153 0.000 0.801 229 E CB -0.167 29.631 29.700 0.164 0.000 0.750 229 E HN 0.630 nan 8.360 nan 0.000 0.452 230 I N 0.995 121.608 120.570 0.071 0.000 2.394 230 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 230 I C 2.437 178.703 176.117 0.249 0.000 1.136 230 I CA 1.005 62.374 61.300 0.116 0.000 1.425 230 I CB -0.517 37.442 38.000 -0.068 0.000 1.079 230 I HN 0.098 nan 8.210 nan 0.000 0.425 231 G N 0.507 109.435 108.800 0.213 0.000 2.491 231 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 231 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 231 G C 1.507 176.370 174.900 -0.062 0.000 1.180 231 G CA 0.911 46.073 45.100 0.104 0.000 0.774 231 G HN 0.355 nan 8.290 nan 0.000 0.562 232 H N -1.264 117.690 119.070 -0.193 0.000 2.353 232 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 232 H C 2.161 177.174 175.328 -0.525 0.000 1.090 232 H CA 1.206 56.891 56.048 -0.604 0.000 1.327 232 H CB -0.548 28.673 29.762 -0.900 0.000 1.383 232 H HN 0.604 nan 8.280 nan 0.000 0.508 233 W N 1.476 122.618 121.300 -0.264 0.000 2.374 233 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 233 W C 1.352 177.808 176.519 -0.105 0.000 1.218 233 W CA 0.955 58.188 57.345 -0.186 0.000 1.245 233 W CB -0.294 29.089 29.460 -0.128 0.000 1.126 233 W HN 0.040 nan 8.180 nan 0.000 0.545 234 L N 1.675 122.913 121.223 0.025 0.000 2.653 234 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 234 L C 0.818 177.670 176.870 -0.030 0.000 1.169 234 L CA 0.276 55.078 54.840 -0.063 0.000 0.951 234 L CB -0.900 41.188 42.059 0.048 0.000 1.181 234 L HN 0.041 nan 8.230 nan 0.000 0.460 235 N N 0.184 118.895 118.700 0.017 0.000 2.882 235 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 235 N C -0.528 175.118 175.510 0.227 0.000 1.079 235 N CA 0.562 53.721 53.050 0.181 0.000 0.800 235 N CB -1.275 37.300 38.487 0.146 0.000 1.124 235 N HN 0.222 nan 8.380 nan 0.000 0.557 236 L N 0.610 121.908 121.223 0.124 0.000 2.312 236 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 236 L C 0.275 177.218 176.870 0.123 0.000 1.070 236 L CA -0.676 54.255 54.840 0.153 0.000 0.805 236 L CB 0.614 42.720 42.059 0.078 0.000 1.174 236 L HN -0.013 nan 8.230 nan 0.000 0.434 237 Y N -0.020 120.371 120.300 0.152 0.000 2.496 237 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 237 Y C 0.411 176.277 175.900 -0.057 0.000 1.140 237 Y CA -0.619 57.523 58.100 0.070 0.000 1.166 237 Y CB 0.815 39.226 38.460 -0.081 0.000 1.249 237 Y HN 0.431 nan 8.280 nan 0.000 0.479 238 H N 1.971 121.010 119.070 -0.052 0.000 3.094 238 H HA -0.071 4.485 4.556 -0.000 0.000 0.320 238 H C 1.239 176.254 175.328 -0.522 0.000 1.000 238 H CA 0.335 56.047 56.048 -0.560 0.000 1.413 238 H CB 0.798 29.647 29.762 -1.521 0.000 1.405 238 H HN 0.724 nan 8.280 nan 0.000 0.586 239 I N 3.405 123.890 120.570 -0.142 0.000 2.454 239 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 239 I C 1.505 177.643 176.117 0.035 0.000 1.156 239 I CA 1.001 62.301 61.300 0.001 0.000 1.433 239 I CB -0.026 38.027 38.000 0.088 0.000 1.082 239 I HN 0.767 nan 8.210 nan 0.000 0.432 240 W N 0.665 121.983 121.300 0.030 0.000 3.047 240 W HA 0.375 5.035 4.660 -0.000 0.000 0.250 240 W C 1.315 177.852 176.519 0.031 0.000 1.314 240 W CA 0.435 57.787 57.345 0.012 0.000 1.540 240 W CB -0.853 28.586 29.460 -0.035 0.000 1.127 240 W HN 0.168 nan 8.180 nan 0.000 0.679 241 G N 0.722 109.297 108.800 -0.375 0.000 2.175 241 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 241 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 241 G C 0.230 175.016 174.900 -0.190 0.000 0.982 241 G CA -0.031 44.941 45.100 -0.214 0.000 0.641 241 G HN 0.313 nan 8.290 nan 0.000 0.527 242 D N 0.471 120.697 120.400 -0.290 0.000 2.723 242 D HA -0.130 4.510 4.640 -0.000 0.000 0.236 242 D C 0.510 176.873 176.300 0.104 0.000 1.138 242 D CA 1.800 55.835 54.000 0.057 0.000 0.676 242 D CB -0.920 39.891 40.800 0.018 0.000 1.069 242 D HN 0.788 nan 8.370 nan 0.000 0.430 243 E N -0.159 120.123 120.200 0.138 0.000 2.437 243 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 243 E C 0.986 177.574 176.600 -0.020 0.000 1.030 243 E CA 0.074 56.490 56.400 0.026 0.000 0.934 243 E CB 0.651 30.370 29.700 0.032 0.000 0.943 243 E HN 0.291 nan 8.360 nan 0.000 0.444 244 L N 2.709 123.812 121.223 -0.200 0.000 2.466 244 L HA 0.206 4.546 4.340 -0.000 0.000 0.257 244 L C 1.983 178.643 176.870 -0.350 0.000 1.189 244 L CA -0.636 54.017 54.840 -0.313 0.000 0.813 244 L CB 0.365 42.076 42.059 -0.579 0.000 1.118 244 L HN 0.502 nan 8.230 nan 0.000 0.471 245 R N 1.216 121.599 120.500 -0.194 0.000 2.117 245 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 245 R C 1.768 178.061 176.300 -0.012 0.000 1.143 245 R CA 1.936 58.018 56.100 -0.031 0.000 0.968 245 R CB -0.416 29.940 30.300 0.094 0.000 0.863 245 R HN 0.699 nan 8.270 nan 0.000 0.444 246 F N -0.308 119.672 119.950 0.051 0.000 2.776 246 F HA 0.366 4.893 4.527 -0.000 0.000 0.300 246 F C 0.188 176.012 175.800 0.041 0.000 1.116 246 F CA -0.751 57.273 58.000 0.041 0.000 1.375 246 F CB -0.244 38.776 39.000 0.033 0.000 1.109 246 F HN -0.232 nan 8.300 nan 0.000 0.585 247 E N 1.511 121.570 120.200 -0.235 0.000 2.318 247 E HA 0.018 4.368 4.350 -0.000 0.000 0.265 247 E C -0.538 176.055 176.600 -0.012 0.000 1.069 247 E CA -0.769 55.570 56.400 -0.102 0.000 0.893 247 E CB 0.671 30.239 29.700 -0.221 0.000 1.076 247 E HN 0.083 nan 8.360 nan 0.000 0.414 248 D N 2.774 123.189 120.400 0.024 0.000 2.450 248 D HA -0.029 4.611 4.640 -0.000 0.000 0.247 248 D C -1.452 174.866 176.300 0.030 0.000 1.162 248 D CA -1.355 52.665 54.000 0.033 0.000 0.879 248 D CB 0.964 41.786 40.800 0.037 0.000 1.163 248 D HN 0.155 nan 8.370 nan 0.000 0.472 249 P HA -0.066 nan 4.420 nan 0.000 0.228 249 P C 0.808 178.152 177.300 0.073 0.000 1.151 249 P CA 0.490 63.626 63.100 0.059 0.000 0.770 249 P CB 0.114 31.848 31.700 0.056 0.000 0.786 250 c N -0.496 118.137 118.600 0.055 0.000 2.855 250 c HA 0.179 4.749 4.570 -0.000 0.000 0.279 250 c C 2.570 176.685 174.090 0.041 0.000 1.270 250 c CA 0.562 56.923 56.329 0.054 0.000 1.702 250 c CB -1.506 41.031 42.510 0.046 0.000 1.949 250 c HN 0.343 nan 8.230 nan 0.000 0.618 251 S N 0.155 115.875 115.700 0.033 0.000 2.486 251 S HA 0.156 4.626 4.470 -0.000 0.000 0.220 251 S C 0.722 175.324 174.600 0.004 0.000 1.011 251 S CA 0.178 58.388 58.200 0.018 0.000 0.921 251 S CB 0.171 63.381 63.200 0.015 0.000 0.785 251 S HN 0.614 nan 8.310 nan 0.000 0.517 252 R N 0.979 121.481 120.500 0.003 0.000 2.643 252 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 252 R C -0.705 175.577 176.300 -0.030 0.000 0.995 252 R CA -0.287 55.797 56.100 -0.025 0.000 1.032 252 R CB 1.623 31.900 30.300 -0.039 0.000 1.126 252 R HN 0.271 nan 8.270 nan 0.000 0.505 253 S N -0.059 115.602 115.700 -0.064 0.000 2.536 253 S HA 0.112 4.582 4.470 -0.000 0.000 0.298 253 S C 0.053 174.590 174.600 -0.105 0.000 1.083 253 S CA -0.850 57.312 58.200 -0.064 0.000 0.995 253 S CB 1.285 64.450 63.200 -0.059 0.000 1.058 253 S HN 0.715 nan 8.310 nan 0.000 0.488 254 D N 1.860 122.215 120.400 -0.076 0.000 2.328 254 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 254 D C 0.140 176.405 176.300 -0.059 0.000 1.066 254 D CA 0.163 54.124 54.000 -0.064 0.000 0.861 254 D CB -0.463 40.330 40.800 -0.012 0.000 0.912 254 D HN 0.831 nan 8.370 nan 0.000 0.521 255 E N -1.369 118.786 120.200 -0.076 0.000 2.971 255 E HA -0.142 4.208 4.350 -0.000 0.000 0.278 255 E C -0.864 175.719 176.600 -0.027 0.000 1.009 255 E CA 0.330 56.692 56.400 -0.064 0.000 0.862 255 E CB -1.566 28.074 29.700 -0.101 0.000 1.436 255 E HN 0.203 nan 8.360 nan 0.000 0.434 256 V N 1.109 121.013 119.914 -0.016 0.000 2.407 256 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 256 V C 0.836 176.922 176.094 -0.015 0.000 1.018 256 V CA -0.503 61.793 62.300 -0.008 0.000 0.842 256 V CB 1.770 33.595 31.823 0.003 0.000 0.996 256 V HN 0.017 nan 8.190 nan 0.000 0.426 257 D N 2.775 123.168 120.400 -0.011 0.000 2.144 257 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 257 D C 1.583 177.875 176.300 -0.012 0.000 0.984 257 D CA 1.749 55.745 54.000 -0.007 0.000 0.834 257 D CB 0.078 40.878 40.800 -0.000 0.000 0.955 257 D HN 0.850 nan 8.370 nan 0.000 0.465 258 D N 0.217 120.602 120.400 -0.024 0.000 2.349 258 D HA -0.073 4.567 4.640 -0.000 0.000 0.224 258 D C 0.078 176.309 176.300 -0.115 0.000 1.029 258 D CA 0.136 54.109 54.000 -0.045 0.000 0.879 258 D CB -0.716 40.063 40.800 -0.034 0.000 0.906 258 D HN 0.075 nan 8.370 nan 0.000 0.528 259 T N -1.159 113.337 114.554 -0.098 0.000 2.743 259 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 259 T C -2.651 172.000 174.700 -0.082 0.000 0.945 259 T CA -1.974 60.042 62.100 -0.140 0.000 1.030 259 T CB 1.418 70.232 68.868 -0.091 0.000 0.912 259 T HN -0.204 nan 8.240 nan 0.000 0.483 260 P HA 0.137 nan 4.420 nan 0.000 0.266 260 P C 0.113 177.435 177.300 0.037 0.000 1.195 260 P CA -0.393 62.715 63.100 0.013 0.000 0.768 260 P CB 0.341 32.086 31.700 0.074 0.000 0.838 261 N N 2.486 121.217 118.700 0.051 0.000 2.412 261 N HA -0.038 4.702 4.740 -0.000 0.000 0.258 261 N C -0.496 175.070 175.510 0.093 0.000 1.236 261 N CA 0.677 53.764 53.050 0.061 0.000 0.882 261 N CB 0.056 38.574 38.487 0.052 0.000 1.066 261 N HN 0.367 nan 8.380 nan 0.000 0.465 262 Q N 2.459 122.329 119.800 0.118 0.000 2.359 262 Q HA 0.602 4.942 4.340 -0.000 0.000 0.274 262 Q C -0.206 175.904 176.000 0.183 0.000 1.074 262 Q CA -0.880 55.020 55.803 0.163 0.000 0.810 262 Q CB 1.517 30.377 28.738 0.204 0.000 1.342 262 Q HN 0.614 nan 8.270 nan 0.000 0.427 263 A N 3.560 126.473 122.820 0.155 0.000 1.821 263 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 263 A C 0.148 177.820 177.584 0.147 0.000 1.214 263 A CA 1.521 53.636 52.037 0.129 0.000 0.608 263 A CB -0.079 18.974 19.000 0.088 0.000 0.862 263 A HN 0.819 nan 8.150 nan 0.000 0.448 264 D N -1.684 118.740 120.400 0.039 0.000 2.493 264 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 264 D C -2.865 173.102 176.300 -0.555 0.000 1.049 264 D CA -1.544 52.312 54.000 -0.241 0.000 1.008 264 D CB 1.106 41.808 40.800 -0.164 0.000 1.398 264 D HN 0.042 nan 8.370 nan 0.000 0.513 265 P HA 0.031 nan 4.420 nan 0.000 0.267 265 P C -0.551 176.285 177.300 -0.775 0.000 1.200 265 P CA -0.184 62.018 63.100 -1.496 0.000 0.772 265 P CB 0.809 31.195 31.700 -2.190 0.000 0.855 266 N N 1.854 120.194 118.700 -0.599 0.000 2.421 266 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 266 N C -0.353 174.844 175.510 -0.520 0.000 1.027 266 N CA -0.129 52.653 53.050 -0.448 0.000 0.918 266 N CB 0.635 38.926 38.487 -0.326 0.000 1.152 266 N HN 0.312 nan 8.380 nan 0.000 0.485 267 F N -0.007 119.886 119.950 -0.095 0.000 2.509 267 F HA 0.569 5.096 4.527 -0.000 0.000 0.334 267 F C 1.573 177.338 175.800 -0.058 0.000 1.060 267 F CA 0.011 57.995 58.000 -0.027 0.000 0.997 267 F CB 1.057 40.040 39.000 -0.027 0.000 1.271 267 F HN 0.630 nan 8.300 nan 0.000 0.488 268 G N -0.178 108.736 108.800 0.189 0.000 2.561 268 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.289 268 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.289 268 G C -0.914 173.991 174.900 0.009 0.000 1.169 268 G CA -0.084 45.051 45.100 0.058 0.000 0.980 268 G HN 1.113 nan 8.290 nan 0.000 0.550 269 c N 2.641 121.213 118.600 -0.047 0.000 3.027 269 c HA 0.646 5.216 4.570 -0.000 0.000 0.350 269 c C -2.179 171.795 174.090 -0.195 0.000 1.042 269 c CA -0.808 55.479 56.329 -0.069 0.000 1.350 269 c CB 0.014 42.537 42.510 0.021 0.000 1.809 269 c HN 0.750 nan 8.230 nan 0.000 0.513 270 P HA 0.245 nan 4.420 nan 0.000 0.270 270 P C -0.249 176.812 177.300 -0.398 0.000 1.223 270 P CA 0.235 62.972 63.100 -0.605 0.000 0.785 270 P CB 0.583 31.568 31.700 -1.191 0.000 0.923 271 S N 0.498 116.114 115.700 -0.141 0.000 2.565 271 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 271 S C -0.417 174.309 174.600 0.210 0.000 1.326 271 S CA -0.189 58.050 58.200 0.065 0.000 1.045 271 S CB -0.080 63.153 63.200 0.055 0.000 0.918 271 S HN 0.361 nan 8.310 nan 0.000 0.505 272 Y N 5.318 125.786 120.300 0.280 0.000 2.316 272 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 272 Y C -1.937 174.060 175.900 0.162 0.000 1.083 272 Y CA -1.976 56.333 58.100 0.348 0.000 1.206 272 Y CB 0.392 39.015 38.460 0.272 0.000 1.195 272 Y HN 0.423 nan 8.280 nan 0.000 0.497 273 P HA 0.181 nan 4.420 nan 0.000 0.284 273 P C -1.574 175.698 177.300 -0.046 0.000 1.258 273 P CA -0.321 62.389 63.100 -0.650 0.000 0.824 273 P CB 1.202 32.448 31.700 -0.758 0.000 1.038 274 H N 1.617 120.739 119.070 0.087 0.000 2.697 274 H HA 0.308 4.864 4.556 -0.000 0.000 0.270 274 H C -0.938 174.446 175.328 0.093 0.000 1.188 274 H CA -0.492 55.598 56.048 0.070 0.000 1.322 274 H CB 0.689 30.481 29.762 0.050 0.000 1.405 274 H HN 0.046 nan 8.280 nan 0.000 0.502 275 V N 4.370 124.179 119.914 -0.175 0.000 2.583 275 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 275 V C 0.378 176.393 176.094 -0.132 0.000 1.051 275 V CA 0.041 62.288 62.300 -0.088 0.000 1.010 275 V CB 1.258 33.032 31.823 -0.081 0.000 0.988 275 V HN 0.878 nan 8.190 nan 0.000 0.478 276 S N 1.977 117.674 115.700 -0.004 0.000 2.596 276 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 276 S C -0.215 174.413 174.600 0.046 0.000 1.155 276 S CA -0.252 57.955 58.200 0.013 0.000 0.827 276 S CB 1.358 64.597 63.200 0.066 0.000 1.130 276 S HN 1.130 nan 8.310 nan 0.000 0.467 277 c N 1.444 120.068 118.600 0.040 0.000 4.268 277 c HA -0.131 4.439 4.570 -0.000 0.000 0.299 277 c C 1.199 175.313 174.090 0.041 0.000 1.429 277 c CA 0.706 57.062 56.329 0.045 0.000 2.018 277 c CB -3.337 39.211 42.510 0.063 0.000 1.277 277 c HN 1.763 nan 8.230 nan 0.000 0.767 278 S N -0.655 115.062 115.700 0.028 0.000 3.533 278 S HA -0.264 4.206 4.470 -0.000 0.000 0.347 278 S C 0.685 175.309 174.600 0.040 0.000 1.101 278 S CA 1.244 59.460 58.200 0.026 0.000 1.009 278 S CB -0.808 62.406 63.200 0.023 0.000 0.916 278 S HN 1.117 nan 8.310 nan 0.000 0.496 279 N N 0.800 119.533 118.700 0.055 0.000 2.295 279 N HA 0.285 5.025 4.740 -0.000 0.000 0.221 279 N C 0.573 176.137 175.510 0.089 0.000 1.129 279 N CA 0.414 53.515 53.050 0.085 0.000 0.836 279 N CB -0.315 38.242 38.487 0.116 0.000 1.040 279 N HN 0.479 nan 8.380 nan 0.000 0.494 280 G N 1.122 109.950 108.800 0.047 0.000 2.636 280 G HA2 0.250 4.210 3.960 -0.000 0.000 0.246 280 G HA3 0.250 4.210 3.960 -0.000 0.000 0.246 280 G C -0.913 174.004 174.900 0.028 0.000 1.216 280 G CA -0.833 44.279 45.100 0.022 0.000 0.854 280 G HN 0.211 nan 8.290 nan 0.000 0.572 281 P HA 0.012 nan 4.420 nan 0.000 0.235 281 P C 0.864 178.115 177.300 -0.081 0.000 1.177 281 P CA 0.255 63.332 63.100 -0.039 0.000 0.785 281 P CB 0.449 32.123 31.700 -0.043 0.000 0.885 282 N N 0.380 119.062 118.700 -0.029 0.000 2.300 282 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 282 N C 1.459 176.994 175.510 0.042 0.000 1.016 282 N CA 1.433 54.435 53.050 -0.080 0.000 0.876 282 N CB -0.458 37.971 38.487 -0.095 0.000 0.979 282 N HN 0.256 nan 8.380 nan 0.000 0.432 283 G N 1.042 109.953 108.800 0.186 0.000 2.681 283 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 283 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 283 G C -1.226 173.946 174.900 0.453 0.000 1.353 283 G CA -0.416 44.833 45.100 0.249 0.000 0.872 283 G HN 0.188 nan 8.290 nan 0.000 0.557 284 D N 0.249 120.906 120.400 0.429 0.000 2.455 284 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 284 D C 1.105 177.622 176.300 0.361 0.000 1.138 284 D CA 0.211 54.441 54.000 0.383 0.000 0.877 284 D CB 0.768 41.844 40.800 0.459 0.000 1.187 284 D HN 0.511 nan 8.370 nan 0.000 0.451 285 M N 3.755 123.341 119.600 -0.024 0.000 3.596 285 M HA 0.077 4.557 4.480 -0.000 0.000 0.219 285 M C 0.160 176.354 176.300 -0.177 0.000 1.471 285 M CA -0.463 54.595 55.300 -0.404 0.000 1.644 285 M CB -0.422 31.706 32.600 -0.787 0.000 1.083 285 M HN 0.387 nan 8.290 nan 0.000 0.579 286 F N 1.270 121.264 119.950 0.073 0.000 2.661 286 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 286 F C 1.565 177.364 175.800 -0.003 0.000 1.137 286 F CA 0.077 58.094 58.000 0.029 0.000 1.454 286 F CB -0.609 38.400 39.000 0.015 0.000 1.103 286 F HN 0.444 nan 8.300 nan 0.000 0.577 287 M N 0.471 119.883 119.600 -0.314 0.000 2.563 287 M HA 0.193 4.673 4.480 -0.000 0.000 0.231 287 M C -0.429 175.682 176.300 -0.314 0.000 1.136 287 M CA 0.311 55.470 55.300 -0.234 0.000 1.026 287 M CB -1.938 30.474 32.600 -0.313 0.000 1.597 287 M HN 0.231 nan 8.290 nan 0.000 0.495 288 N N 0.721 119.256 118.700 -0.274 0.000 2.530 288 N HA 0.102 4.842 4.740 -0.000 0.000 0.273 288 N C 0.153 175.518 175.510 -0.241 0.000 1.173 288 N CA -0.113 52.737 53.050 -0.333 0.000 0.967 288 N CB 0.533 38.898 38.487 -0.203 0.000 1.109 288 N HN 0.169 nan 8.380 nan 0.000 0.453 289 Y N 1.339 121.473 120.300 -0.277 0.000 2.384 289 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 289 Y C 1.225 177.159 175.900 0.056 0.000 1.152 289 Y CA 0.161 58.131 58.100 -0.216 0.000 1.258 289 Y CB 0.235 38.312 38.460 -0.639 0.000 0.979 289 Y HN 0.496 nan 8.280 nan 0.000 0.549 290 L N 0.044 121.360 121.223 0.154 0.000 2.629 290 L HA 0.046 4.386 4.340 -0.000 0.000 0.230 290 L C 0.574 177.646 176.870 0.337 0.000 1.151 290 L CA 0.579 55.512 54.840 0.156 0.000 0.924 290 L CB -0.984 41.099 42.059 0.039 0.000 1.137 290 L HN 0.226 nan 8.230 nan 0.000 0.457 291 D N -1.278 119.322 120.400 0.333 0.000 2.453 291 D HA 0.019 4.659 4.640 -0.000 0.000 0.282 291 D C 0.075 176.624 176.300 0.415 0.000 1.222 291 D CA -0.097 54.121 54.000 0.362 0.000 1.079 291 D CB 1.062 41.988 40.800 0.210 0.000 1.128 291 D HN -0.097 nan 8.370 nan 0.000 0.568 292 Y N -0.186 120.106 120.300 -0.013 0.000 2.682 292 Y HA 0.170 4.720 4.550 -0.000 0.000 0.251 292 Y C 0.156 175.985 175.900 -0.118 0.000 1.172 292 Y CA -0.594 57.385 58.100 -0.202 0.000 1.186 292 Y CB -0.264 37.771 38.460 -0.709 0.000 1.216 292 Y HN 0.024 nan 8.280 nan 0.000 0.540 293 V N -1.642 118.350 119.914 0.130 0.000 3.237 293 V HA 0.175 4.295 4.120 -0.000 0.000 0.305 293 V C 0.543 176.760 176.094 0.204 0.000 1.096 293 V CA -1.090 61.292 62.300 0.138 0.000 1.130 293 V CB 0.543 32.459 31.823 0.154 0.000 1.048 293 V HN -0.009 nan 8.190 nan 0.000 0.484 294 D N 1.732 122.225 120.400 0.156 0.000 2.390 294 D HA 0.026 4.666 4.640 -0.000 0.000 0.236 294 D C 0.860 177.229 176.300 0.115 0.000 1.189 294 D CA 0.276 54.329 54.000 0.088 0.000 0.887 294 D CB 0.513 41.262 40.800 -0.085 0.000 1.198 294 D HN 0.760 nan 8.370 nan 0.000 0.444 295 D N 0.721 121.189 120.400 0.114 0.000 2.149 295 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 295 D C 1.551 177.901 176.300 0.083 0.000 1.001 295 D CA 1.318 55.397 54.000 0.131 0.000 0.849 295 D CB 0.069 40.938 40.800 0.116 0.000 0.939 295 D HN 0.339 nan 8.370 nan 0.000 0.449 296 K N -0.661 119.760 120.400 0.034 0.000 2.365 296 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 296 K C 1.809 178.434 176.600 0.041 0.000 1.045 296 K CA 0.238 56.541 56.287 0.028 0.000 0.962 296 K CB -0.016 32.485 32.500 0.002 0.000 0.759 296 K HN 0.193 nan 8.250 nan 0.000 0.469 297 c N 0.913 119.551 118.600 0.063 0.000 2.590 297 c HA 0.237 4.807 4.570 -0.000 0.000 0.272 297 c C 0.740 174.869 174.090 0.066 0.000 1.338 297 c CA -0.518 55.868 56.329 0.096 0.000 1.746 297 c CB -0.242 42.351 42.510 0.138 0.000 2.020 297 c HN 0.288 nan 8.230 nan 0.000 0.531 298 M N 0.611 120.237 119.600 0.043 0.000 2.205 298 M HA 0.555 5.035 4.480 -0.000 0.000 0.344 298 M C -0.010 176.166 176.300 -0.206 0.000 1.085 298 M CA -0.153 55.099 55.300 -0.081 0.000 1.001 298 M CB 1.490 34.109 32.600 0.031 0.000 1.626 298 M HN -0.041 nan 8.290 nan 0.000 0.442 299 V N 0.995 120.555 119.914 -0.590 0.000 3.544 299 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 299 V C -0.638 174.999 176.094 -0.763 0.000 1.580 299 V CA -0.153 61.855 62.300 -0.487 0.000 1.122 299 V CB -0.084 31.625 31.823 -0.190 0.000 0.951 299 V HN 1.043 nan 8.190 nan 0.000 0.448 300 M N -0.768 118.000 119.600 -1.387 0.000 2.534 300 M HA 0.821 5.301 4.480 -0.000 0.000 0.280 300 M C -1.719 174.073 176.300 -0.847 0.000 1.217 300 M CA -0.436 54.381 55.300 -0.805 0.000 0.893 300 M CB 1.502 33.877 32.600 -0.374 0.000 1.730 300 M HN -0.080 nan 8.290 nan 0.000 0.483 301 F N 0.165 120.040 119.950 -0.126 0.000 2.483 301 F HA 0.831 5.358 4.527 -0.000 0.000 0.329 301 F C 0.849 176.597 175.800 -0.087 0.000 1.064 301 F CA -0.358 57.612 58.000 -0.050 0.000 0.986 301 F CB 2.201 41.204 39.000 0.005 0.000 1.218 301 F HN 0.842 nan 8.300 nan 0.000 0.484 302 T N -1.672 112.960 114.554 0.130 0.000 2.927 302 T HA 0.242 4.592 4.350 -0.000 0.000 0.281 302 T C 0.585 175.313 174.700 0.047 0.000 0.998 302 T CA -0.653 61.465 62.100 0.029 0.000 1.019 302 T CB 1.541 70.383 68.868 -0.044 0.000 1.061 302 T HN 0.689 nan 8.240 nan 0.000 0.518 303 Q N 0.736 120.550 119.800 0.023 0.000 2.170 303 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 303 Q C 2.463 178.468 176.000 0.009 0.000 0.976 303 Q CA 1.603 57.417 55.803 0.018 0.000 0.858 303 Q CB -0.689 28.059 28.738 0.018 0.000 0.907 303 Q HN 0.990 nan 8.270 nan 0.000 0.433 304 G N 0.494 109.297 108.800 0.004 0.000 2.442 304 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 304 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 304 G C 1.198 176.103 174.900 0.008 0.000 1.141 304 G CA 0.624 45.725 45.100 0.002 0.000 0.763 304 G HN 0.309 nan 8.290 nan 0.000 0.554 305 Q N 0.068 119.880 119.800 0.020 0.000 2.079 305 Q HA 0.052 4.392 4.340 -0.000 0.000 0.200 305 Q C 3.043 179.031 176.000 -0.020 0.000 0.974 305 Q CA 1.058 56.877 55.803 0.026 0.000 0.840 305 Q CB -0.261 28.530 28.738 0.090 0.000 0.898 305 Q HN 0.468 nan 8.270 nan 0.000 0.430 306 A N 0.585 123.389 122.820 -0.027 0.000 1.917 306 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 306 A C 2.226 179.793 177.584 -0.028 0.000 1.182 306 A CA 2.044 54.054 52.037 -0.046 0.000 0.633 306 A CB -1.026 17.961 19.000 -0.022 0.000 0.819 306 A HN 0.348 nan 8.150 nan 0.000 0.448 307 T N -0.438 114.109 114.554 -0.012 0.000 2.684 307 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 307 T C 2.061 176.757 174.700 -0.007 0.000 1.036 307 T CA 1.664 63.760 62.100 -0.007 0.000 1.148 307 T CB -0.251 68.616 68.868 -0.002 0.000 0.863 307 T HN 0.536 nan 8.240 nan 0.000 0.436 308 R N 0.228 120.728 120.500 -0.001 0.000 2.081 308 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 308 R C 2.556 178.854 176.300 -0.003 0.000 1.131 308 R CA 0.969 57.075 56.100 0.010 0.000 0.960 308 R CB -0.700 29.623 30.300 0.039 0.000 0.856 308 R HN 0.243 nan 8.270 nan 0.000 0.436 309 V N 1.942 121.840 119.914 -0.026 0.000 2.287 309 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 309 V C 1.759 177.829 176.094 -0.039 0.000 1.053 309 V CA 1.822 64.094 62.300 -0.046 0.000 1.027 309 V CB -0.559 31.213 31.823 -0.084 0.000 0.646 309 V HN 0.343 nan 8.190 nan 0.000 0.447 310 N N 0.601 119.284 118.700 -0.030 0.000 2.104 310 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 310 N C 1.862 177.361 175.510 -0.018 0.000 1.024 310 N CA 1.737 54.774 53.050 -0.022 0.000 0.853 310 N CB -0.588 37.890 38.487 -0.015 0.000 1.008 310 N HN 0.504 nan 8.380 nan 0.000 0.424 311 A N 0.265 123.076 122.820 -0.015 0.000 1.933 311 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 311 A C 2.678 180.251 177.584 -0.019 0.000 1.175 311 A CA 1.406 53.436 52.037 -0.012 0.000 0.628 311 A CB -1.214 17.783 19.000 -0.005 0.000 0.814 311 A HN 0.488 nan 8.150 nan 0.000 0.444 312 C N -0.445 118.837 119.300 -0.029 0.000 2.413 312 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 312 C C 2.606 177.556 174.990 -0.065 0.000 1.236 312 C CA 1.268 60.251 59.018 -0.058 0.000 1.735 312 C CB -1.524 26.163 27.740 -0.089 0.000 2.031 312 C HN 0.592 nan 8.230 nan 0.000 0.474 313 L N 0.347 121.538 121.223 -0.054 0.000 2.141 313 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 313 L C 2.192 179.060 176.870 -0.003 0.000 1.094 313 L CA 2.066 56.889 54.840 -0.029 0.000 0.763 313 L CB -0.657 41.387 42.059 -0.025 0.000 0.908 313 L HN 0.395 nan 8.230 nan 0.000 0.437 314 D N -0.712 119.682 120.400 -0.009 0.000 2.323 314 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 314 D C 1.498 177.797 176.300 -0.002 0.000 0.973 314 D CA 0.969 54.968 54.000 -0.003 0.000 0.874 314 D CB 0.371 41.168 40.800 -0.005 0.000 0.930 314 D HN 0.222 nan 8.370 nan 0.000 0.521 315 G N 0.023 108.818 108.800 -0.007 0.000 2.560 315 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 315 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 315 G C -1.247 173.649 174.900 -0.007 0.000 2.038 315 G CA 0.010 45.106 45.100 -0.007 0.000 0.728 315 G HN 0.037 nan 8.290 nan 0.000 0.784 316 P HA -0.029 nan 4.420 nan 0.000 0.220 316 P C 0.843 178.136 177.300 -0.012 0.000 1.148 316 P CA 0.923 64.012 63.100 -0.019 0.000 0.803 316 P CB 0.168 31.845 31.700 -0.037 0.000 0.782 317 R N -0.223 120.267 120.500 -0.016 0.000 2.633 317 R HA 0.180 4.520 4.340 -0.000 0.000 0.348 317 R C 1.750 178.147 176.300 0.163 0.000 1.100 317 R CA 0.189 56.337 56.100 0.081 0.000 1.068 317 R CB -0.142 30.105 30.300 -0.089 0.000 1.351 317 R HN 0.211 nan 8.270 nan 0.000 0.575 318 S N 0.043 115.784 115.700 0.068 0.000 2.469 318 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 318 S C 1.992 176.612 174.600 0.034 0.000 0.998 318 S CA 1.339 59.569 58.200 0.050 0.000 0.957 318 S CB -0.095 63.114 63.200 0.015 0.000 0.764 318 S HN 0.348 nan 8.310 nan 0.000 0.514 319 S N 0.929 116.625 115.700 -0.007 0.000 2.440 319 S HA -0.023 4.447 4.470 -0.000 0.000 0.238 319 S C 1.272 175.732 174.600 -0.234 0.000 1.010 319 S CA 0.675 58.787 58.200 -0.147 0.000 0.972 319 S CB -1.017 62.036 63.200 -0.244 0.000 0.774 319 S HN 0.557 nan 8.310 nan 0.000 0.501 320 F N 1.647 121.587 119.950 -0.016 0.000 2.710 320 F HA 0.397 4.924 4.527 -0.000 0.000 0.298 320 F C 0.977 176.766 175.800 -0.019 0.000 1.137 320 F CA -0.235 57.758 58.000 -0.012 0.000 1.444 320 F CB -0.268 38.739 39.000 0.013 0.000 1.111 320 F HN 0.093 nan 8.300 nan 0.000 0.580 321 L N 0.255 121.546 121.223 0.113 0.000 2.426 321 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 321 L C 0.843 177.728 176.870 0.026 0.000 1.169 321 L CA -0.774 54.102 54.840 0.060 0.000 0.836 321 L CB 0.322 42.403 42.059 0.036 0.000 1.112 321 L HN 0.009 nan 8.230 nan 0.000 0.465 322 A N 0.000 122.833 122.820 0.021 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.041 52.037 0.006 0.000 0.836 322 A CB 0.000 19.003 19.000 0.005 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486