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 2iq7_1_E DATA FIRST_RESID 24 DATA SEQUENCE AScTFTDAAA AIKGKAScTS IILNGIVVPA GTTLDMTGLK SGTTVTFQGK DATA SEQUENCE TTFGYKEWEG PLISFSGTNI NINGASGHSI DCQGSRWWDS KGSNGGKTKP DATA SEQUENCE KFFYAHSLKS SNIKGLNVLN TPVQAFSINS ATTLGVYDVI IDNSAGDSAG DATA SEQUENCE GHNTDAFDVG SSTGVYISGA NVKNQDDcLA INSGTNITFT GGTcSGGHGL DATA SEQUENCE SIGSVGGRSD NTVKTVTISN SKIVNSDNGV RIKTVSGATG SVSGVTYSGI DATA SEQUENCE TLSNIAKYGI VIEQDYENGS PTGTPTNGVP ITGLTLSKIT GSVASSGTNV DATA SEQUENCE YILcASGAcS NWKWSGVSVT GGKKSTKcSN IPSGSGAAc 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.544 177.584 -0.067 0.000 1.274 24 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 24 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 25 S N -0.507 115.160 115.700 -0.055 0.000 2.387 25 S HA -0.095 4.375 4.470 0.000 0.000 0.230 25 S C 0.667 175.196 174.600 -0.120 0.000 1.035 25 S CA 1.858 60.022 58.200 -0.060 0.000 1.014 25 S CB -0.483 62.701 63.200 -0.027 0.000 0.836 25 S HN 1.114 nan 8.310 nan 0.000 0.466 26 c N 1.123 119.611 118.600 -0.187 0.000 2.642 26 c HA 0.588 5.158 4.570 0.000 0.000 0.344 26 c C -0.186 173.581 174.090 -0.538 0.000 1.110 26 c CA -1.095 54.973 56.329 -0.436 0.000 1.298 26 c CB 1.439 43.659 42.510 -0.484 0.000 1.827 26 c HN 0.174 nan 8.230 nan 0.000 0.467 27 T N 3.020 117.203 114.554 -0.620 0.000 2.792 27 T HA 0.688 5.038 4.350 0.000 0.000 0.280 27 T C -0.911 173.448 174.700 -0.568 0.000 0.990 27 T CA -0.102 61.736 62.100 -0.436 0.000 0.960 27 T CB 0.470 69.213 68.868 -0.209 0.000 0.939 27 T HN 0.374 nan 8.240 nan 0.000 0.439 28 F N 1.540 121.471 119.950 -0.031 0.000 2.508 28 F HA 0.465 4.992 4.527 0.000 0.000 0.325 28 F C 1.480 177.266 175.800 -0.024 0.000 1.090 28 F CA -1.115 56.867 58.000 -0.030 0.000 0.945 28 F CB 2.005 40.980 39.000 -0.041 0.000 1.156 28 F HN 0.584 nan 8.300 nan 0.000 0.463 29 T N -3.087 111.574 114.554 0.177 0.000 3.084 29 T HA 0.223 4.573 4.350 0.000 0.000 0.270 29 T C -0.473 174.273 174.700 0.077 0.000 1.008 29 T CA -0.198 61.961 62.100 0.098 0.000 0.900 29 T CB -0.327 68.577 68.868 0.059 0.000 1.084 29 T HN 0.467 nan 8.240 nan 0.000 0.538 30 D N 0.048 120.506 120.400 0.098 0.000 2.629 30 D HA 0.708 5.348 4.640 0.000 0.000 0.250 30 D C 1.123 177.401 176.300 -0.037 0.000 1.126 30 D CA -0.357 53.660 54.000 0.029 0.000 0.852 30 D CB 1.718 42.538 40.800 0.033 0.000 1.335 30 D HN 0.026 nan 8.370 nan 0.000 0.518 31 A N 3.473 126.258 122.820 -0.058 0.000 1.877 31 A HA 0.024 4.344 4.320 0.000 0.000 0.216 31 A C 2.135 179.621 177.584 -0.164 0.000 1.186 31 A CA 1.801 53.776 52.037 -0.103 0.000 0.620 31 A CB -0.942 18.020 19.000 -0.062 0.000 0.822 31 A HN 0.673 nan 8.150 nan 0.000 0.443 32 A N -0.174 122.570 122.820 -0.126 0.000 1.902 32 A HA 0.133 4.453 4.320 0.000 0.000 0.217 32 A C 2.497 179.965 177.584 -0.194 0.000 1.181 32 A CA 2.195 54.151 52.037 -0.136 0.000 0.623 32 A CB -1.003 17.943 19.000 -0.090 0.000 0.818 32 A HN 1.068 nan 8.150 nan 0.000 0.443 33 A N -0.135 122.566 122.820 -0.198 0.000 1.902 33 A HA 0.162 4.482 4.320 0.000 0.000 0.217 33 A C 2.525 179.669 177.584 -0.733 0.000 1.181 33 A CA 2.110 53.996 52.037 -0.251 0.000 0.623 33 A CB -1.064 17.918 19.000 -0.029 0.000 0.818 33 A HN 1.073 nan 8.150 nan 0.000 0.443 34 A N 0.025 122.213 122.820 -1.053 0.000 1.883 34 A HA -0.124 4.196 4.320 0.000 0.000 0.217 34 A C 2.118 179.236 177.584 -0.777 0.000 1.186 34 A CA 1.636 52.717 52.037 -1.594 0.000 0.624 34 A CB -0.670 17.840 19.000 -0.818 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.444 35 I N -0.675 119.623 120.570 -0.453 0.000 2.226 35 I HA -0.260 3.910 4.170 0.000 0.000 0.245 35 I C 2.507 178.485 176.117 -0.231 0.000 1.100 35 I CA 1.865 62.995 61.300 -0.283 0.000 1.374 35 I CB -0.187 37.692 38.000 -0.202 0.000 1.057 35 I HN 0.284 nan 8.210 nan 0.000 0.413 36 K N 1.413 121.672 120.400 -0.234 0.000 2.026 36 K HA -0.105 4.215 4.320 0.000 0.000 0.208 36 K C 1.841 178.373 176.600 -0.114 0.000 1.048 36 K CA 1.862 58.061 56.287 -0.145 0.000 0.929 36 K CB -0.650 31.782 32.500 -0.114 0.000 0.713 36 K HN 0.288 nan 8.250 nan 0.000 0.439 37 G N 0.472 109.178 108.800 -0.157 0.000 2.838 37 G HA2 -0.090 3.870 3.960 0.000 0.000 0.210 37 G HA3 -0.090 3.870 3.960 0.000 0.000 0.210 37 G C 1.029 175.957 174.900 0.048 0.000 1.153 37 G CA 0.340 45.447 45.100 0.011 0.000 0.778 37 G HN 0.485 nan 8.290 nan 0.000 0.539 38 K N 0.822 121.189 120.400 -0.055 0.000 2.089 38 K HA -0.071 4.249 4.320 0.000 0.000 0.210 38 K C 2.281 178.906 176.600 0.042 0.000 1.048 38 K CA 1.666 57.956 56.287 0.006 0.000 0.926 38 K CB -0.510 31.941 32.500 -0.082 0.000 0.714 38 K HN 0.117 nan 8.250 nan 0.000 0.448 39 A N 0.719 123.548 122.820 0.016 0.000 2.206 39 A HA 0.058 4.378 4.320 0.000 0.000 0.211 39 A C 1.593 179.198 177.584 0.034 0.000 1.158 39 A CA 0.934 52.984 52.037 0.022 0.000 0.761 39 A CB -0.132 18.873 19.000 0.007 0.000 0.801 39 A HN 0.362 nan 8.150 nan 0.000 0.473 40 S N -1.228 114.501 115.700 0.048 0.000 2.540 40 S HA 0.116 4.586 4.470 0.000 0.000 0.218 40 S C 0.117 174.750 174.600 0.055 0.000 0.977 40 S CA -0.204 58.025 58.200 0.047 0.000 0.918 40 S CB -0.190 63.039 63.200 0.048 0.000 0.806 40 S HN 0.582 nan 8.310 nan 0.000 0.496 41 c N 2.690 121.334 118.600 0.073 0.000 2.281 41 c HA 0.397 4.968 4.570 0.000 0.000 0.325 41 c C 2.070 176.192 174.090 0.055 0.000 1.282 41 c CA -0.863 55.507 56.329 0.068 0.000 1.640 41 c CB 0.402 42.981 42.510 0.117 0.000 2.288 41 c HN 0.619 nan 8.230 nan 0.000 0.507 42 T N -0.472 114.103 114.554 0.035 0.000 2.985 42 T HA 0.004 4.354 4.350 0.000 0.000 0.266 42 T C 0.613 175.334 174.700 0.034 0.000 1.076 42 T CA 0.878 62.998 62.100 0.033 0.000 1.135 42 T CB -0.092 68.789 68.868 0.021 0.000 0.890 42 T HN 0.758 nan 8.240 nan 0.000 0.480 43 S N 0.312 116.027 115.700 0.024 0.000 2.547 43 S HA 0.746 5.216 4.470 0.000 0.000 0.281 43 S C -1.039 173.569 174.600 0.013 0.000 1.118 43 S CA -1.105 57.108 58.200 0.021 0.000 0.947 43 S CB 1.634 64.837 63.200 0.005 0.000 1.053 43 S HN 0.361 nan 8.310 nan 0.000 0.482 44 I N 2.511 123.099 120.570 0.031 0.000 2.498 44 I HA 0.469 4.639 4.170 0.000 0.000 0.290 44 I C -0.994 175.122 176.117 -0.003 0.000 1.032 44 I CA -0.912 60.411 61.300 0.038 0.000 1.073 44 I CB 1.870 39.952 38.000 0.137 0.000 1.251 44 I HN 0.598 nan 8.210 nan 0.000 0.426 45 I N 6.634 127.178 120.570 -0.043 0.000 2.354 45 I HA 0.337 4.507 4.170 0.000 0.000 0.292 45 I C -0.557 175.550 176.117 -0.017 0.000 0.989 45 I CA -0.523 60.749 61.300 -0.046 0.000 1.188 45 I CB 1.406 39.377 38.000 -0.049 0.000 1.342 45 I HN 0.299 nan 8.210 nan 0.000 0.457 46 L N 6.804 127.984 121.223 -0.072 0.000 2.270 46 L HA 0.359 4.699 4.340 0.000 0.000 0.286 46 L C 0.156 177.040 176.870 0.024 0.000 1.059 46 L CA -0.089 54.726 54.840 -0.042 0.000 0.839 46 L CB 0.210 42.111 42.059 -0.262 0.000 1.221 46 L HN 0.618 nan 8.230 nan 0.000 0.431 47 N N 3.171 121.909 118.700 0.063 0.000 2.609 47 N HA 0.223 4.963 4.740 0.000 0.000 0.234 47 N C 0.799 176.358 175.510 0.082 0.000 1.001 47 N CA 0.102 53.196 53.050 0.073 0.000 0.926 47 N CB 0.950 39.462 38.487 0.042 0.000 1.130 47 N HN 0.848 nan 8.380 nan 0.000 0.510 48 G N 3.674 112.540 108.800 0.110 0.000 2.273 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 48 G C 0.170 175.101 174.900 0.052 0.000 1.047 48 G CA -0.107 45.045 45.100 0.086 0.000 0.869 48 G HN 0.641 nan 8.290 nan 0.000 0.502 49 I N 0.240 120.842 120.570 0.054 0.000 2.533 49 I HA 0.137 4.307 4.170 0.000 0.000 0.284 49 I C 0.957 177.035 176.117 -0.065 0.000 1.109 49 I CA -0.292 61.013 61.300 0.009 0.000 1.412 49 I CB 1.087 39.097 38.000 0.018 0.000 1.396 49 I HN -0.085 nan 8.210 nan 0.000 0.543 50 V N 8.125 128.005 119.914 -0.056 0.000 2.372 50 V HA 0.099 4.219 4.120 0.000 0.000 0.261 50 V C 0.318 176.365 176.094 -0.078 0.000 1.055 50 V CA -0.545 61.705 62.300 -0.083 0.000 0.930 50 V CB 0.906 32.710 31.823 -0.032 0.000 1.031 50 V HN 0.374 nan 8.190 nan 0.000 0.479 51 V N 8.584 128.414 119.914 -0.140 0.000 2.455 51 V HA 0.206 4.326 4.120 0.000 0.000 0.273 51 V C -1.964 174.162 176.094 0.054 0.000 1.045 51 V CA -1.656 60.624 62.300 -0.033 0.000 0.976 51 V CB 1.033 32.870 31.823 0.023 0.000 0.993 51 V HN 0.719 nan 8.190 nan 0.000 0.475 52 P HA 0.073 nan 4.420 nan 0.000 0.264 52 P C -0.024 177.279 177.300 0.004 0.000 1.183 52 P CA 0.152 63.252 63.100 -0.001 0.000 0.763 52 P CB 0.400 32.074 31.700 -0.045 0.000 0.807 53 A N 3.730 126.554 122.820 0.007 0.000 2.584 53 A HA 0.337 4.657 4.320 0.000 0.000 0.239 53 A C 1.621 179.038 177.584 -0.278 0.000 1.043 53 A CA 0.832 52.855 52.037 -0.024 0.000 0.756 53 A CB -1.388 17.604 19.000 -0.013 0.000 0.963 53 A HN 0.929 nan 8.150 nan 0.000 0.511 54 G N 1.608 110.061 108.800 -0.578 0.000 2.155 54 G HA2 -0.114 3.846 3.960 0.000 0.000 0.257 54 G HA3 -0.114 3.846 3.960 0.000 0.000 0.257 54 G C 0.476 174.376 174.900 -1.666 0.000 0.983 54 G CA 1.383 45.511 45.100 -1.619 0.000 0.676 54 G HN 2.460 nan 8.290 nan 0.000 0.528 55 T N -2.616 111.484 114.554 -0.757 0.000 2.924 55 T HA 0.713 5.063 4.350 0.000 0.000 0.291 55 T C -0.192 174.579 174.700 0.118 0.000 1.045 55 T CA 0.167 62.059 62.100 -0.347 0.000 1.015 55 T CB 2.425 71.188 68.868 -0.175 0.000 1.103 55 T HN 0.318 nan 8.240 nan 0.000 0.496 56 T N 2.825 117.476 114.554 0.162 0.000 2.799 56 T HA 0.386 4.736 4.350 0.000 0.000 0.286 56 T C -0.011 174.712 174.700 0.037 0.000 0.973 56 T CA -0.583 61.609 62.100 0.153 0.000 1.035 56 T CB 0.774 69.675 68.868 0.055 0.000 0.932 56 T HN 0.623 nan 8.240 nan 0.000 0.469 57 L N 4.408 125.663 121.223 0.054 0.000 2.505 57 L HA 0.209 4.549 4.340 0.000 0.000 0.279 57 L C 0.066 176.825 176.870 -0.185 0.000 1.211 57 L CA -0.190 54.633 54.840 -0.027 0.000 1.059 57 L CB -0.732 41.378 42.059 0.084 0.000 1.340 57 L HN 0.483 nan 8.230 nan 0.000 0.447 58 D N 5.010 125.293 120.400 -0.195 0.000 2.422 58 D HA 0.100 4.740 4.640 0.000 0.000 0.227 58 D C 0.241 176.348 176.300 -0.322 0.000 1.190 58 D CA -0.127 53.730 54.000 -0.238 0.000 0.905 58 D CB 0.610 41.321 40.800 -0.149 0.000 1.034 58 D HN 0.388 nan 8.370 nan 0.000 0.507 59 M N 2.786 122.071 119.600 -0.525 0.000 2.756 59 M HA 0.065 4.545 4.480 0.000 0.000 0.320 59 M C 0.398 176.466 176.300 -0.386 0.000 1.245 59 M CA -0.184 54.748 55.300 -0.613 0.000 0.972 59 M CB -0.597 31.188 32.600 -1.357 0.000 1.327 59 M HN 0.269 nan 8.290 nan 0.000 0.505 60 T N -2.378 112.041 114.554 -0.225 0.000 2.868 60 T HA 0.503 4.853 4.350 0.000 0.000 0.292 60 T C 1.197 175.870 174.700 -0.046 0.000 1.028 60 T CA 0.399 62.449 62.100 -0.084 0.000 1.059 60 T CB 1.233 70.073 68.868 -0.047 0.000 0.991 60 T HN 0.684 nan 8.240 nan 0.000 0.531 61 G N 1.189 109.992 108.800 0.006 0.000 2.246 61 G HA2 -0.189 3.771 3.960 0.000 0.000 0.273 61 G HA3 -0.189 3.771 3.960 0.000 0.000 0.273 61 G C -0.050 174.860 174.900 0.016 0.000 1.055 61 G CA 0.097 45.204 45.100 0.013 0.000 0.851 61 G HN 0.889 nan 8.290 nan 0.000 0.500 62 L N -0.661 120.585 121.223 0.038 0.000 2.452 62 L HA 0.316 4.657 4.340 0.000 0.000 0.267 62 L C 1.288 178.191 176.870 0.054 0.000 1.188 62 L CA -0.449 54.422 54.840 0.052 0.000 0.821 62 L CB 0.629 42.748 42.059 0.100 0.000 1.102 62 L HN 0.221 nan 8.230 nan 0.000 0.470 63 K N 1.283 121.713 120.400 0.050 0.000 2.401 63 K HA 0.027 4.347 4.320 0.000 0.000 0.278 63 K C 0.179 176.810 176.600 0.051 0.000 1.018 63 K CA -0.146 56.167 56.287 0.044 0.000 0.981 63 K CB 0.787 33.310 32.500 0.039 0.000 0.933 63 K HN 0.572 nan 8.250 nan 0.000 0.477 64 S N 2.702 118.429 115.700 0.044 0.000 2.563 64 S HA 0.172 4.642 4.470 0.000 0.000 0.294 64 S C 0.968 175.593 174.600 0.043 0.000 1.279 64 S CA 1.055 59.282 58.200 0.045 0.000 1.069 64 S CB -0.139 63.082 63.200 0.036 0.000 0.828 64 S HN 0.925 nan 8.310 nan 0.000 0.497 65 G N 3.252 112.080 108.800 0.047 0.000 2.175 65 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 65 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 65 G C 0.194 175.122 174.900 0.047 0.000 0.982 65 G CA 0.176 45.300 45.100 0.041 0.000 0.641 65 G HN 0.961 nan 8.290 nan 0.000 0.527 66 T N 2.206 116.797 114.554 0.062 0.000 2.870 66 T HA 0.481 4.831 4.350 0.000 0.000 0.300 66 T C 0.490 175.238 174.700 0.079 0.000 0.989 66 T CA 0.888 63.032 62.100 0.072 0.000 1.139 66 T CB 1.219 70.142 68.868 0.091 0.000 0.920 66 T HN 0.219 nan 8.240 nan 0.000 0.537 67 T N 3.660 118.252 114.554 0.064 0.000 2.767 67 T HA 0.485 4.835 4.350 0.000 0.000 0.288 67 T C -0.169 174.574 174.700 0.073 0.000 0.963 67 T CA -0.537 61.599 62.100 0.060 0.000 1.019 67 T CB 0.780 69.669 68.868 0.035 0.000 0.923 67 T HN 0.322 nan 8.240 nan 0.000 0.468 68 V N 3.858 123.825 119.914 0.089 0.000 2.487 68 V HA 0.505 4.625 4.120 0.000 0.000 0.298 68 V C 0.079 176.189 176.094 0.028 0.000 1.028 68 V CA -0.744 61.609 62.300 0.087 0.000 0.860 68 V CB 1.960 33.931 31.823 0.247 0.000 0.991 68 V HN 0.932 nan 8.190 nan 0.000 0.427 69 T N 5.322 119.856 114.554 -0.034 0.000 2.809 69 T HA 0.582 4.932 4.350 0.000 0.000 0.284 69 T C -0.526 174.111 174.700 -0.105 0.000 0.992 69 T CA -0.178 61.908 62.100 -0.023 0.000 0.957 69 T CB 0.608 69.475 68.868 -0.001 0.000 0.942 69 T HN 0.279 nan 8.240 nan 0.000 0.439 70 F N 2.918 122.865 119.950 -0.006 0.000 2.467 70 F HA 0.392 4.919 4.527 0.000 0.000 0.362 70 F C 0.871 176.662 175.800 -0.015 0.000 1.090 70 F CA -0.277 57.727 58.000 0.008 0.000 1.202 70 F CB 0.796 39.800 39.000 0.007 0.000 1.113 70 F HN 0.387 nan 8.300 nan 0.000 0.541 71 Q N 2.201 122.134 119.800 0.223 0.000 2.413 71 Q HA 0.598 4.938 4.340 0.000 0.000 0.276 71 Q C 0.296 176.434 176.000 0.229 0.000 1.099 71 Q CA -0.213 55.710 55.803 0.200 0.000 0.814 71 Q CB 2.234 31.036 28.738 0.107 0.000 1.379 71 Q HN 0.894 nan 8.270 nan 0.000 0.436 72 G N 2.550 111.474 108.800 0.207 0.000 2.575 72 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 72 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 72 G C -0.841 174.169 174.900 0.184 0.000 1.264 72 G CA 0.189 45.384 45.100 0.159 0.000 0.935 72 G HN 0.637 nan 8.290 nan 0.000 0.568 73 K N 0.545 121.023 120.400 0.130 0.000 2.367 73 K HA 0.555 4.875 4.320 0.000 0.000 0.263 73 K C -0.312 176.349 176.600 0.102 0.000 1.000 73 K CA -0.216 56.139 56.287 0.113 0.000 0.891 73 K CB 0.612 33.152 32.500 0.068 0.000 1.117 73 K HN 0.528 nan 8.250 nan 0.000 0.443 74 T N 3.096 117.731 114.554 0.136 0.000 2.817 74 T HA 0.229 4.580 4.350 0.000 0.000 0.293 74 T C -0.038 174.596 174.700 -0.109 0.000 0.964 74 T CA -0.332 61.793 62.100 0.040 0.000 1.085 74 T CB 1.128 70.110 68.868 0.189 0.000 0.921 74 T HN 0.750 nan 8.240 nan 0.000 0.502 75 T N -0.002 114.364 114.554 -0.314 0.000 2.864 75 T HA 0.824 5.174 4.350 0.000 0.000 0.289 75 T C -1.272 173.048 174.700 -0.633 0.000 1.082 75 T CA -0.897 61.045 62.100 -0.262 0.000 1.009 75 T CB 1.203 70.058 68.868 -0.022 0.000 1.234 75 T HN 0.317 nan 8.240 nan 0.000 0.526 76 F N -0.411 119.646 119.950 0.178 0.000 2.574 76 F HA 0.657 5.184 4.527 0.000 0.000 0.313 76 F C 0.836 176.773 175.800 0.227 0.000 1.130 76 F CA -0.950 57.180 58.000 0.217 0.000 0.936 76 F CB 1.857 41.027 39.000 0.284 0.000 1.219 76 F HN 1.049 nan 8.300 nan 0.000 0.445 77 G N 0.607 109.600 108.800 0.322 0.000 2.594 77 G HA2 0.141 4.101 3.960 0.000 0.000 0.243 77 G HA3 0.141 4.101 3.960 0.000 0.000 0.243 77 G C -1.617 173.479 174.900 0.327 0.000 1.229 77 G CA -0.171 45.070 45.100 0.236 0.000 0.843 77 G HN 0.648 nan 8.290 nan 0.000 0.578 78 Y N 0.896 121.235 120.300 0.064 0.000 2.365 78 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 78 Y C 0.398 176.330 175.900 0.054 0.000 1.016 78 Y CA -0.192 57.881 58.100 -0.046 0.000 1.196 78 Y CB 0.751 39.018 38.460 -0.321 0.000 1.167 78 Y HN 0.465 nan 8.280 nan 0.000 0.509 79 K N 4.424 124.638 120.400 -0.309 0.000 2.546 79 K HA 0.264 4.584 4.320 0.000 0.000 0.264 79 K C -1.486 175.122 176.600 0.013 0.000 0.937 79 K CA -0.712 55.412 56.287 -0.272 0.000 0.833 79 K CB 1.493 33.897 32.500 -0.161 0.000 1.378 79 K HN 0.688 nan 8.250 nan 0.000 0.432 80 E N 4.386 124.564 120.200 -0.036 0.000 1.941 80 E HA 0.153 4.503 4.350 0.000 0.000 0.275 80 E C -0.825 175.972 176.600 0.327 0.000 1.113 80 E CA -0.205 56.334 56.400 0.232 0.000 0.878 80 E CB 0.405 30.185 29.700 0.135 0.000 1.070 80 E HN 0.368 nan 8.360 nan 0.000 0.399 81 W N 1.814 123.128 121.300 0.025 0.000 2.959 81 W HA 0.301 4.961 4.660 0.000 0.000 0.358 81 W C -0.350 176.122 176.519 -0.078 0.000 1.228 81 W CA -0.824 56.505 57.345 -0.026 0.000 1.183 81 W CB 0.364 29.804 29.460 -0.034 0.000 1.467 81 W HN 0.216 nan 8.180 nan 0.000 0.578 82 E N 0.920 120.935 120.200 -0.309 0.000 2.442 82 E HA 0.307 4.657 4.350 0.000 0.000 0.195 82 E C 1.240 177.306 176.600 -0.890 0.000 1.030 82 E CA 0.936 57.050 56.400 -0.476 0.000 0.869 82 E CB 0.273 29.859 29.700 -0.190 0.000 0.857 82 E HN 0.739 nan 8.360 nan 0.000 0.505 83 G N 2.349 110.041 108.800 -1.848 0.000 2.632 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 83 G C -2.588 171.676 174.900 -1.060 0.000 1.341 83 G CA -0.530 43.446 45.100 -1.872 0.000 0.880 83 G HN 0.056 nan 8.290 nan 0.000 0.566 84 P HA 0.427 nan 4.420 nan 0.000 0.276 84 P C 1.203 178.145 177.300 -0.597 0.000 1.244 84 P CA -0.572 61.931 63.100 -0.996 0.000 0.801 84 P CB 0.792 31.626 31.700 -1.443 0.000 1.006 85 L N 0.345 121.255 121.223 -0.522 0.000 2.109 85 L HA 0.116 4.456 4.340 0.000 0.000 0.207 85 L C 1.091 177.894 176.870 -0.111 0.000 1.086 85 L CA 1.198 55.889 54.840 -0.249 0.000 0.760 85 L CB -0.231 41.471 42.059 -0.596 0.000 0.910 85 L HN 0.314 nan 8.230 nan 0.000 0.437 86 I N -1.006 119.330 120.570 -0.391 0.000 2.686 86 I HA 0.246 4.416 4.170 0.000 0.000 0.295 86 I C -0.741 175.001 176.117 -0.626 0.000 1.114 86 I CA -0.401 60.648 61.300 -0.418 0.000 1.038 86 I CB 2.319 40.039 38.000 -0.468 0.000 1.238 86 I HN -0.096 nan 8.210 nan 0.000 0.420 87 S N 4.246 119.626 115.700 -0.534 0.000 2.575 87 S HA 0.756 5.226 4.470 0.000 0.000 0.278 87 S C -1.201 173.145 174.600 -0.424 0.000 1.139 87 S CA -0.684 57.265 58.200 -0.417 0.000 0.954 87 S CB 1.502 64.535 63.200 -0.277 0.000 1.054 87 S HN 0.348 nan 8.310 nan 0.000 0.483 88 F N 1.629 121.445 119.950 -0.224 0.000 2.551 88 F HA 0.813 5.340 4.527 0.000 0.000 0.316 88 F C 0.485 176.312 175.800 0.045 0.000 1.089 88 F CA -0.049 57.922 58.000 -0.047 0.000 0.915 88 F CB 2.628 41.663 39.000 0.059 0.000 1.186 88 F HN 0.953 nan 8.300 nan 0.000 0.456 89 S N 1.352 117.189 115.700 0.227 0.000 2.596 89 S HA 0.984 5.454 4.470 0.000 0.000 0.270 89 S C -0.666 174.030 174.600 0.161 0.000 1.155 89 S CA -0.220 58.093 58.200 0.188 0.000 0.827 89 S CB 1.886 65.163 63.200 0.130 0.000 1.130 89 S HN 1.718 nan 8.310 nan 0.000 0.467 90 G N 0.242 109.123 108.800 0.135 0.000 2.359 90 G HA2 0.370 4.330 3.960 0.000 0.000 0.303 90 G HA3 0.370 4.330 3.960 0.000 0.000 0.303 90 G C -1.122 173.837 174.900 0.099 0.000 1.293 90 G CA -0.291 44.873 45.100 0.107 0.000 0.964 90 G HN 1.098 nan 8.290 nan 0.000 0.531 91 T N 0.582 115.183 114.554 0.079 0.000 2.829 91 T HA 0.554 4.904 4.350 0.000 0.000 0.280 91 T C 0.555 175.293 174.700 0.062 0.000 0.999 91 T CA 0.551 62.690 62.100 0.065 0.000 0.983 91 T CB 1.401 70.298 68.868 0.049 0.000 0.968 91 T HN 1.734 nan 8.240 nan 0.000 0.446 92 N N 1.860 120.594 118.700 0.056 0.000 2.740 92 N HA -0.151 4.589 4.740 0.000 0.000 0.248 92 N C -0.724 174.822 175.510 0.060 0.000 1.062 92 N CA 0.262 53.342 53.050 0.048 0.000 0.704 92 N CB -1.275 37.234 38.487 0.036 0.000 0.968 92 N HN 0.468 nan 8.380 nan 0.000 0.547 93 I N 0.468 121.084 120.570 0.078 0.000 2.365 93 I HA 0.285 4.455 4.170 0.000 0.000 0.291 93 I C 0.467 176.627 176.117 0.072 0.000 1.004 93 I CA -0.274 61.082 61.300 0.094 0.000 1.311 93 I CB 1.139 39.225 38.000 0.144 0.000 1.401 93 I HN 0.150 nan 8.210 nan 0.000 0.491 94 N N 7.195 125.932 118.700 0.062 0.000 2.417 94 N HA 0.505 5.245 4.740 0.000 0.000 0.274 94 N C -0.797 174.735 175.510 0.037 0.000 0.987 94 N CA -0.370 52.706 53.050 0.043 0.000 0.912 94 N CB 2.573 41.078 38.487 0.031 0.000 1.177 94 N HN 0.425 nan 8.380 nan 0.000 0.490 95 I N 2.574 123.151 120.570 0.013 0.000 2.382 95 I HA 0.309 4.479 4.170 0.000 0.000 0.285 95 I C -0.418 175.735 176.117 0.060 0.000 1.007 95 I CA -0.647 60.651 61.300 -0.005 0.000 1.142 95 I CB 0.951 38.843 38.000 -0.180 0.000 1.289 95 I HN 0.248 nan 8.210 nan 0.000 0.453 96 N N 3.851 122.609 118.700 0.097 0.000 2.469 96 N HA 0.687 5.427 4.740 0.000 0.000 0.286 96 N C -0.491 175.052 175.510 0.055 0.000 1.275 96 N CA -0.679 52.413 53.050 0.071 0.000 0.790 96 N CB 2.263 40.773 38.487 0.037 0.000 1.446 96 N HN 0.617 nan 8.380 nan 0.000 0.501 97 G N -0.995 107.762 108.800 -0.071 0.000 2.530 97 G HA2 0.638 4.599 3.960 0.000 0.000 0.316 97 G HA3 0.638 4.599 3.960 0.000 0.000 0.316 97 G C -0.499 174.330 174.900 -0.118 0.000 1.298 97 G CA -0.478 44.346 45.100 -0.460 0.000 0.948 97 G HN 0.628 nan 8.290 nan 0.000 0.486 98 A N 1.878 124.674 122.820 -0.040 0.000 2.406 98 A HA 0.592 4.913 4.320 0.000 0.000 0.243 98 A C 1.184 178.901 177.584 0.222 0.000 1.082 98 A CA 0.101 52.201 52.037 0.104 0.000 0.786 98 A CB 0.358 19.419 19.000 0.102 0.000 1.029 98 A HN 1.341 nan 8.150 nan 0.000 0.495 99 S N 0.111 115.900 115.700 0.149 0.000 2.626 99 S HA 0.345 4.815 4.470 0.000 0.000 0.303 99 S C 1.511 176.199 174.600 0.146 0.000 1.256 99 S CA 1.385 59.666 58.200 0.136 0.000 1.069 99 S CB -0.614 62.636 63.200 0.083 0.000 0.807 99 S HN 2.468 nan 8.310 nan 0.000 0.500 100 G N 3.388 112.264 108.800 0.127 0.000 2.179 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 100 G C 0.188 175.138 174.900 0.083 0.000 0.977 100 G CA 0.512 45.660 45.100 0.081 0.000 0.641 100 G HN 1.272 nan 8.290 nan 0.000 0.533 101 H N 1.013 120.137 119.070 0.091 0.000 2.745 101 H HA 0.660 5.216 4.556 0.000 0.000 0.373 101 H C 0.177 175.566 175.328 0.103 0.000 1.226 101 H CA 0.865 56.983 56.048 0.116 0.000 1.435 101 H CB 1.280 31.144 29.762 0.170 0.000 1.461 101 H HN 0.872 nan 8.280 nan 0.000 0.616 102 S N 1.899 117.543 115.700 -0.094 0.000 2.550 102 S HA 0.540 5.010 4.470 0.000 0.000 0.270 102 S C -0.821 173.850 174.600 0.118 0.000 1.145 102 S CA -1.058 57.059 58.200 -0.137 0.000 0.852 102 S CB 1.203 64.357 63.200 -0.077 0.000 1.119 102 S HN 0.613 nan 8.310 nan 0.000 0.465 103 I N 2.116 122.752 120.570 0.110 0.000 2.428 103 I HA 0.349 4.519 4.170 0.000 0.000 0.279 103 I C -1.047 175.149 176.117 0.132 0.000 1.040 103 I CA -0.255 61.160 61.300 0.192 0.000 1.171 103 I CB 1.209 39.362 38.000 0.256 0.000 1.312 103 I HN 0.636 nan 8.210 nan 0.000 0.470 104 D N 5.370 125.864 120.400 0.156 0.000 2.427 104 D HA 0.243 4.883 4.640 0.000 0.000 0.226 104 D C 0.531 176.960 176.300 0.215 0.000 1.076 104 D CA -0.451 53.613 54.000 0.106 0.000 0.849 104 D CB 1.334 42.177 40.800 0.072 0.000 1.052 104 D HN 0.494 nan 8.370 nan 0.000 0.515 105 C N 2.786 122.160 119.300 0.124 0.000 2.576 105 C HA 0.056 4.516 4.460 0.000 0.000 0.267 105 C C 1.072 176.178 174.990 0.193 0.000 1.364 105 C CA -0.198 58.925 59.018 0.175 0.000 1.723 105 C CB -1.523 26.085 27.740 -0.219 0.000 1.778 105 C HN 0.724 nan 8.230 nan 0.000 0.572 106 Q N -0.227 119.618 119.800 0.074 0.000 2.435 106 Q HA -0.206 4.134 4.340 0.000 0.000 0.312 106 Q C 1.289 177.233 176.000 -0.094 0.000 1.333 106 Q CA 0.230 56.027 55.803 -0.010 0.000 0.883 106 Q CB -1.532 27.235 28.738 0.049 0.000 1.170 106 Q HN 0.828 nan 8.270 nan 0.000 0.443 107 G N 0.495 109.098 108.800 -0.327 0.000 2.479 107 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 107 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 107 G C 1.359 175.417 174.900 -1.403 0.000 1.115 107 G CA 0.852 45.570 45.100 -0.637 0.000 0.757 107 G HN 0.665 nan 8.290 nan 0.000 0.560 108 S N 0.548 115.344 115.700 -1.505 0.000 2.465 108 S HA -0.109 4.361 4.470 0.000 0.000 0.241 108 S C 2.146 176.547 174.600 -0.332 0.000 1.000 108 S CA 0.992 58.698 58.200 -0.824 0.000 0.964 108 S CB -0.317 62.700 63.200 -0.305 0.000 0.763 108 S HN 0.517 nan 8.310 nan 0.000 0.512 109 R N -0.193 120.099 120.500 -0.346 0.000 2.120 109 R HA 0.021 4.361 4.340 0.000 0.000 0.234 109 R C 1.885 178.006 176.300 -0.298 0.000 1.123 109 R CA 1.685 57.507 56.100 -0.463 0.000 0.975 109 R CB -0.192 29.639 30.300 -0.783 0.000 0.866 109 R HN 0.593 nan 8.270 nan 0.000 0.446 110 W N -0.664 120.633 121.300 -0.004 0.000 2.640 110 W HA 0.065 4.725 4.660 0.000 0.000 0.271 110 W C 0.093 176.719 176.519 0.178 0.000 1.218 110 W CA -0.723 56.709 57.345 0.145 0.000 1.382 110 W CB -0.259 29.268 29.460 0.112 0.000 1.067 110 W HN -0.006 nan 8.180 nan 0.000 0.590 111 W N 3.744 125.229 121.300 0.308 0.000 2.435 111 W HA 0.009 4.669 4.660 0.000 0.000 0.337 111 W C 0.612 177.205 176.519 0.125 0.000 1.300 111 W CA 0.294 57.748 57.345 0.182 0.000 1.298 111 W CB -0.425 29.113 29.460 0.129 0.000 1.217 111 W HN 0.140 nan 8.180 nan 0.000 0.565 112 D N -1.017 119.576 120.400 0.322 0.000 2.740 112 D HA 0.060 4.700 4.640 0.000 0.000 0.305 112 D C 0.466 176.823 176.300 0.095 0.000 1.583 112 D CA -0.201 53.908 54.000 0.182 0.000 0.790 112 D CB -0.252 40.645 40.800 0.162 0.000 1.187 112 D HN 0.167 nan 8.370 nan 0.000 0.447 113 S N -0.443 115.301 115.700 0.072 0.000 2.981 113 S HA -0.244 4.226 4.470 0.000 0.000 0.274 113 S C 1.084 175.556 174.600 -0.213 0.000 1.297 113 S CA 1.509 59.675 58.200 -0.056 0.000 1.266 113 S CB -1.176 61.987 63.200 -0.062 0.000 1.542 113 S HN 0.567 nan 8.310 nan 0.000 0.674 114 K N 0.531 120.889 120.400 -0.070 0.000 2.412 114 K HA 0.391 4.711 4.320 0.000 0.000 0.202 114 K C 1.579 178.250 176.600 0.119 0.000 1.102 114 K CA 0.380 56.614 56.287 -0.088 0.000 1.027 114 K CB 0.710 33.206 32.500 -0.006 0.000 0.931 114 K HN 0.459 nan 8.250 nan 0.000 0.557 115 G N 2.110 111.038 108.800 0.215 0.000 2.611 115 G HA2 -0.401 3.559 3.960 0.000 0.000 0.301 115 G HA3 -0.401 3.559 3.960 0.000 0.000 0.301 115 G C 0.670 175.667 174.900 0.160 0.000 1.233 115 G CA 0.831 46.082 45.100 0.251 0.000 0.993 115 G HN 0.357 nan 8.290 nan 0.000 0.553 116 S N -0.068 115.705 115.700 0.122 0.000 2.634 116 S HA 0.251 4.721 4.470 0.000 0.000 0.221 116 S C 1.001 175.648 174.600 0.078 0.000 0.952 116 S CA 0.879 59.119 58.200 0.066 0.000 0.930 116 S CB 0.116 63.329 63.200 0.020 0.000 0.780 116 S HN 0.617 nan 8.310 nan 0.000 0.498 117 N N 0.766 119.534 118.700 0.115 0.000 2.204 117 N HA 0.515 5.255 4.740 0.000 0.000 0.219 117 N C 0.357 175.913 175.510 0.076 0.000 1.151 117 N CA 0.120 53.229 53.050 0.097 0.000 0.867 117 N CB 1.352 39.914 38.487 0.126 0.000 1.043 117 N HN 0.535 nan 8.380 nan 0.000 0.516 118 G N -1.547 107.299 108.800 0.076 0.000 2.327 118 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 118 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 118 G C -0.038 174.907 174.900 0.076 0.000 1.290 118 G CA -0.288 44.849 45.100 0.063 0.000 0.857 118 G HN 0.333 nan 8.290 nan 0.000 0.520 119 G N -0.339 108.503 108.800 0.070 0.000 2.566 119 G HA2 -0.167 3.793 3.960 0.000 0.000 0.280 119 G HA3 -0.167 3.793 3.960 0.000 0.000 0.280 119 G C 0.344 175.310 174.900 0.111 0.000 1.225 119 G CA 0.717 45.870 45.100 0.089 0.000 0.966 119 G HN 1.123 nan 8.290 nan 0.000 0.560 120 K N 0.907 121.399 120.400 0.152 0.000 2.436 120 K HA 0.366 4.686 4.320 0.000 0.000 0.275 120 K C 0.506 177.211 176.600 0.175 0.000 0.999 120 K CA 0.594 56.995 56.287 0.190 0.000 0.980 120 K CB 0.196 32.868 32.500 0.287 0.000 0.919 120 K HN 0.498 nan 8.250 nan 0.000 0.484 121 T N 3.869 118.515 114.554 0.154 0.000 2.853 121 T HA 0.069 4.419 4.350 0.000 0.000 0.298 121 T C -0.091 174.673 174.700 0.106 0.000 0.978 121 T CA 0.060 62.224 62.100 0.106 0.000 1.152 121 T CB 0.156 69.083 68.868 0.098 0.000 0.914 121 T HN 0.325 nan 8.240 nan 0.000 0.539 122 K N 4.400 124.770 120.400 -0.050 0.000 2.397 122 K HA 0.417 4.738 4.320 0.000 0.000 0.253 122 K C -2.765 173.529 176.600 -0.509 0.000 0.932 122 K CA -2.224 53.883 56.287 -0.300 0.000 0.795 122 K CB 2.116 34.517 32.500 -0.165 0.000 1.159 122 K HN 0.289 nan 8.250 nan 0.000 0.424 123 P HA 0.090 nan 4.420 nan 0.000 0.281 123 P C -0.860 176.051 177.300 -0.648 0.000 1.252 123 P CA -0.486 62.074 63.100 -0.901 0.000 0.778 123 P CB 0.639 31.633 31.700 -1.177 0.000 0.895 124 K N 2.692 122.781 120.400 -0.518 0.000 2.469 124 K HA -0.013 4.307 4.320 0.000 0.000 0.274 124 K C 0.774 177.143 176.600 -0.384 0.000 0.983 124 K CA 0.099 56.189 56.287 -0.328 0.000 0.974 124 K CB -0.024 32.364 32.500 -0.187 0.000 0.913 124 K HN 0.452 nan 8.250 nan 0.000 0.493 125 F N 2.400 122.120 119.950 -0.383 0.000 2.092 125 F HA 0.109 4.636 4.527 0.000 0.000 0.286 125 F C 0.287 175.897 175.800 -0.317 0.000 1.116 125 F CA 0.591 58.342 58.000 -0.415 0.000 1.185 125 F CB 0.063 38.837 39.000 -0.377 0.000 1.034 125 F HN 0.376 nan 8.300 nan 0.000 0.479 126 F N 1.266 120.690 119.950 -0.877 0.000 2.500 126 F HA 0.350 4.877 4.527 0.000 0.000 0.349 126 F C -1.687 174.005 175.800 -0.179 0.000 1.127 126 F CA -1.335 56.130 58.000 -0.892 0.000 0.998 126 F CB 0.370 38.450 39.000 -1.534 0.000 1.237 126 F HN -0.144 nan 8.300 nan 0.000 0.439 127 Y N 4.884 124.981 120.300 -0.338 0.000 2.556 127 Y HA 0.472 5.022 4.550 0.000 0.000 0.352 127 Y C 0.509 176.368 175.900 -0.069 0.000 1.006 127 Y CA -1.405 56.463 58.100 -0.386 0.000 1.277 127 Y CB 0.662 38.624 38.460 -0.831 0.000 1.136 127 Y HN 0.656 nan 8.280 nan 0.000 0.523 128 A N 5.645 128.779 122.820 0.524 0.000 3.094 128 A HA 0.318 4.639 4.320 0.000 0.000 0.288 128 A C -0.350 177.539 177.584 0.509 0.000 1.519 128 A CA -0.375 52.008 52.037 0.577 0.000 1.227 128 A CB -0.877 18.500 19.000 0.627 0.000 1.175 128 A HN 0.850 nan 8.150 nan 0.000 0.568 129 H N 0.096 119.285 119.070 0.198 0.000 2.492 129 H HA 0.338 4.894 4.556 0.000 0.000 0.345 129 H C 0.393 175.782 175.328 0.102 0.000 1.136 129 H CA -0.637 55.468 56.048 0.096 0.000 1.202 129 H CB 1.352 31.133 29.762 0.031 0.000 1.524 129 H HN 0.632 nan 8.280 nan 0.000 0.506 130 S N 1.598 117.403 115.700 0.175 0.000 3.682 130 S HA -0.179 4.291 4.470 0.000 0.000 0.354 130 S C -0.083 174.597 174.600 0.132 0.000 1.034 130 S CA 0.137 58.409 58.200 0.121 0.000 1.084 130 S CB -1.294 61.971 63.200 0.108 0.000 0.903 130 S HN 0.426 nan 8.310 nan 0.000 0.470 131 L N 0.683 121.994 121.223 0.147 0.000 2.275 131 L HA 0.520 4.860 4.340 0.000 0.000 0.288 131 L C 0.184 177.111 176.870 0.096 0.000 1.046 131 L CA -0.271 54.652 54.840 0.139 0.000 0.805 131 L CB 1.132 43.294 42.059 0.173 0.000 1.193 131 L HN -0.006 nan 8.230 nan 0.000 0.426 132 K N 1.413 121.862 120.400 0.081 0.000 2.345 132 K HA 0.413 4.733 4.320 0.000 0.000 0.255 132 K C 0.000 176.632 176.600 0.053 0.000 0.934 132 K CA -0.498 55.824 56.287 0.058 0.000 0.801 132 K CB 1.899 34.429 32.500 0.049 0.000 1.137 132 K HN 0.433 nan 8.250 nan 0.000 0.424 133 S N 0.720 116.445 115.700 0.042 0.000 3.550 133 S HA -0.162 4.308 4.470 0.000 0.000 0.372 133 S C -0.357 174.270 174.600 0.045 0.000 0.966 133 S CA 0.760 58.981 58.200 0.035 0.000 1.229 133 S CB -1.381 61.834 63.200 0.026 0.000 0.917 133 S HN 0.592 nan 8.310 nan 0.000 0.496 134 S N 1.297 117.032 115.700 0.057 0.000 2.671 134 S HA 0.741 5.211 4.470 0.000 0.000 0.299 134 S C -0.186 174.457 174.600 0.072 0.000 1.116 134 S CA -1.020 57.221 58.200 0.067 0.000 0.912 134 S CB 1.327 64.579 63.200 0.087 0.000 1.130 134 S HN 0.483 nan 8.310 nan 0.000 0.501 135 N N 0.711 119.455 118.700 0.072 0.000 2.235 135 N HA 0.507 5.247 4.740 0.000 0.000 0.293 135 N C -1.578 173.969 175.510 0.061 0.000 1.083 135 N CA -0.395 52.711 53.050 0.094 0.000 0.801 135 N CB 1.948 40.507 38.487 0.120 0.000 1.559 135 N HN 0.422 nan 8.380 nan 0.000 0.472 136 I N 1.129 121.727 120.570 0.045 0.000 2.389 136 I HA 0.332 4.502 4.170 0.000 0.000 0.288 136 I C -0.054 176.088 176.117 0.043 0.000 0.999 136 I CA -0.460 60.835 61.300 -0.007 0.000 1.129 136 I CB 1.644 39.570 38.000 -0.123 0.000 1.288 136 I HN 0.206 nan 8.210 nan 0.000 0.444 137 K N 4.570 125.004 120.400 0.057 0.000 2.507 137 K HA 0.521 4.841 4.320 0.000 0.000 0.251 137 K C 0.419 177.067 176.600 0.080 0.000 0.943 137 K CA -0.179 56.161 56.287 0.089 0.000 0.794 137 K CB 1.763 34.304 32.500 0.068 0.000 1.188 137 K HN 0.811 nan 8.250 nan 0.000 0.428 138 G N 3.229 112.086 108.800 0.096 0.000 2.162 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 138 G C 0.072 175.111 174.900 0.231 0.000 0.976 138 G CA 0.216 45.398 45.100 0.136 0.000 0.655 138 G HN 0.496 nan 8.290 nan 0.000 0.533 139 L N 0.425 121.766 121.223 0.196 0.000 2.490 139 L HA 0.209 4.549 4.340 0.000 0.000 0.274 139 L C 0.671 177.715 176.870 0.290 0.000 1.201 139 L CA -0.053 54.976 54.840 0.315 0.000 0.869 139 L CB 0.470 42.659 42.059 0.216 0.000 1.123 139 L HN 0.239 nan 8.230 nan 0.000 0.484 140 N N 3.186 122.053 118.700 0.278 0.000 2.621 140 N HA 0.333 5.073 4.740 0.000 0.000 0.237 140 N C -1.176 174.338 175.510 0.007 0.000 0.997 140 N CA -0.362 52.687 53.050 -0.002 0.000 0.918 140 N CB 1.050 39.350 38.487 -0.311 0.000 1.122 140 N HN 0.250 nan 8.380 nan 0.000 0.510 141 V N 3.829 123.769 119.914 0.042 0.000 2.435 141 V HA 0.557 4.677 4.120 0.000 0.000 0.290 141 V C -0.198 175.846 176.094 -0.084 0.000 1.030 141 V CA -0.695 61.580 62.300 -0.041 0.000 0.881 141 V CB 1.282 33.069 31.823 -0.060 0.000 0.983 141 V HN 0.433 nan 8.190 nan 0.000 0.445 142 L N 4.175 125.331 121.223 -0.112 0.000 2.386 142 L HA 0.621 4.961 4.340 0.000 0.000 0.271 142 L C 0.189 177.017 176.870 -0.069 0.000 0.993 142 L CA -0.557 54.250 54.840 -0.056 0.000 0.819 142 L CB 1.757 43.812 42.059 -0.007 0.000 1.294 142 L HN 0.614 nan 8.230 nan 0.000 0.414 143 N N 0.333 119.059 118.700 0.042 0.000 2.708 143 N HA -0.152 4.588 4.740 0.000 0.000 0.255 143 N C -0.148 175.385 175.510 0.037 0.000 1.046 143 N CA 1.109 54.260 53.050 0.167 0.000 0.715 143 N CB -1.165 37.338 38.487 0.027 0.000 0.895 143 N HN 0.916 nan 8.380 nan 0.000 0.545 144 T N -2.772 111.770 114.554 -0.020 0.000 2.930 144 T HA 0.280 4.630 4.350 0.000 0.000 0.306 144 T C -1.165 173.580 174.700 0.075 0.000 1.045 144 T CA -1.252 60.740 62.100 -0.179 0.000 1.134 144 T CB 1.708 70.407 68.868 -0.282 0.000 0.961 144 T HN -0.103 nan 8.240 nan 0.000 0.545 145 P HA -0.048 nan 4.420 nan 0.000 0.215 145 P C 1.033 178.430 177.300 0.162 0.000 1.157 145 P CA 1.240 64.272 63.100 -0.113 0.000 0.868 145 P CB -0.034 31.193 31.700 -0.789 0.000 0.788 146 V N -5.966 113.932 119.914 -0.027 0.000 6.802 146 V HA 0.344 4.464 4.120 0.000 0.000 0.292 146 V C -0.513 175.552 176.094 -0.048 0.000 1.681 146 V CA -0.850 61.444 62.300 -0.011 0.000 0.630 146 V CB -0.748 31.046 31.823 -0.050 0.000 1.595 146 V HN -0.347 nan 8.190 nan 0.000 0.370 147 Q N 0.841 120.608 119.800 -0.055 0.000 2.361 147 Q HA 0.613 4.953 4.340 0.000 0.000 0.276 147 Q C 0.680 176.677 176.000 -0.005 0.000 1.022 147 Q CA 0.877 56.660 55.803 -0.034 0.000 0.898 147 Q CB 1.055 29.792 28.738 -0.002 0.000 1.246 147 Q HN 0.845 nan 8.270 nan 0.000 0.410 148 A N 2.490 125.308 122.820 -0.003 0.000 2.109 148 A HA 0.220 4.540 4.320 0.000 0.000 0.220 148 A C -0.298 177.300 177.584 0.024 0.000 1.613 148 A CA 0.359 52.419 52.037 0.038 0.000 0.620 148 A CB -0.050 18.927 19.000 -0.039 0.000 1.212 148 A HN 0.624 nan 8.150 nan 0.000 0.508 149 F N 0.622 120.611 119.950 0.065 0.000 2.405 149 F HA 0.489 5.016 4.527 0.000 0.000 0.355 149 F C 0.687 176.596 175.800 0.181 0.000 1.121 149 F CA -0.158 57.923 58.000 0.136 0.000 1.112 149 F CB 1.677 40.724 39.000 0.079 0.000 1.126 149 F HN 0.126 nan 8.300 nan 0.000 0.481 150 S N 5.429 121.371 115.700 0.404 0.000 2.422 150 S HA 0.628 5.098 4.470 0.000 0.000 0.308 150 S C -0.601 174.238 174.600 0.398 0.000 1.097 150 S CA -0.516 57.882 58.200 0.329 0.000 1.099 150 S CB -0.064 63.295 63.200 0.265 0.000 0.976 150 S HN 0.503 nan 8.310 nan 0.000 0.471 151 I N 5.853 126.585 120.570 0.270 0.000 2.330 151 I HA 0.439 4.609 4.170 0.000 0.000 0.289 151 I C 0.087 176.226 176.117 0.037 0.000 1.001 151 I CA -0.533 60.898 61.300 0.218 0.000 1.193 151 I CB 1.180 39.283 38.000 0.172 0.000 1.345 151 I HN 0.568 nan 8.210 nan 0.000 0.461 152 N N 3.762 122.416 118.700 -0.076 0.000 2.324 152 N HA 0.167 4.907 4.740 0.000 0.000 0.285 152 N C -0.403 174.991 175.510 -0.193 0.000 1.076 152 N CA -0.239 52.635 53.050 -0.293 0.000 0.864 152 N CB 2.153 40.192 38.487 -0.747 0.000 1.632 152 N HN 0.532 nan 8.380 nan 0.000 0.478 153 S N -0.473 115.154 115.700 -0.121 0.000 3.641 153 S HA -0.184 4.286 4.470 0.000 0.000 0.346 153 S C -0.026 174.575 174.600 0.001 0.000 1.074 153 S CA 0.863 59.030 58.200 -0.055 0.000 1.026 153 S CB -1.664 61.501 63.200 -0.059 0.000 0.908 153 S HN 0.846 nan 8.310 nan 0.000 0.479 154 A N 0.665 123.492 122.820 0.013 0.000 2.310 154 A HA 0.674 4.994 4.320 0.000 0.000 0.299 154 A C 0.469 178.068 177.584 0.026 0.000 1.147 154 A CA -0.264 51.799 52.037 0.043 0.000 0.818 154 A CB 0.757 19.795 19.000 0.063 0.000 1.096 154 A HN 0.352 nan 8.150 nan 0.000 0.495 155 T N 2.048 116.622 114.554 0.033 0.000 2.991 155 T HA 0.526 4.877 4.350 0.000 0.000 0.347 155 T C -0.793 173.921 174.700 0.024 0.000 1.122 155 T CA 0.206 62.319 62.100 0.022 0.000 1.062 155 T CB 0.283 69.163 68.868 0.020 0.000 1.043 155 T HN 1.062 nan 8.240 nan 0.000 0.491 156 T N 2.753 117.319 114.554 0.019 0.000 2.340 156 T HA -0.139 4.211 4.350 0.000 0.000 0.534 156 T C -0.640 174.077 174.700 0.030 0.000 0.845 156 T CA -0.121 61.990 62.100 0.018 0.000 2.838 156 T CB -1.042 67.832 68.868 0.011 0.000 1.755 156 T HN 0.558 nan 8.240 nan 0.000 0.500 157 L N 2.926 124.165 121.223 0.027 0.000 2.404 157 L HA 0.755 5.095 4.340 0.000 0.000 0.272 157 L C 0.277 177.149 176.870 0.004 0.000 0.980 157 L CA 0.108 54.965 54.840 0.030 0.000 0.836 157 L CB 1.624 43.703 42.059 0.034 0.000 1.238 157 L HN 0.620 nan 8.230 nan 0.000 0.408 158 G N 3.913 112.735 108.800 0.036 0.000 2.356 158 G HA2 0.566 4.526 3.960 0.000 0.000 0.298 158 G HA3 0.566 4.526 3.960 0.000 0.000 0.298 158 G C -1.244 173.580 174.900 -0.126 0.000 1.145 158 G CA -0.407 44.685 45.100 -0.013 0.000 0.850 158 G HN 0.501 nan 8.290 nan 0.000 0.487 159 V N 3.130 122.783 119.914 -0.433 0.000 2.380 159 V HA 0.260 4.380 4.120 0.000 0.000 0.272 159 V C -1.254 174.541 176.094 -0.499 0.000 1.011 159 V CA -0.778 61.286 62.300 -0.394 0.000 0.826 159 V CB -0.006 31.524 31.823 -0.489 0.000 1.040 159 V HN 0.665 nan 8.190 nan 0.000 0.441 160 Y N 2.023 122.232 120.300 -0.152 0.000 2.341 160 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 160 Y C 0.916 176.756 175.900 -0.100 0.000 1.014 160 Y CA -0.707 57.321 58.100 -0.119 0.000 1.111 160 Y CB 1.364 39.790 38.460 -0.057 0.000 1.194 160 Y HN 0.704 nan 8.280 nan 0.000 0.462 161 D N 0.619 121.039 120.400 0.033 0.000 2.811 161 D HA -0.161 4.479 4.640 0.000 0.000 0.231 161 D C -0.691 175.633 176.300 0.040 0.000 1.157 161 D CA 0.481 54.501 54.000 0.033 0.000 0.716 161 D CB -1.336 39.506 40.800 0.069 0.000 1.077 161 D HN 0.160 nan 8.370 nan 0.000 0.428 162 V N 0.872 120.794 119.914 0.013 0.000 2.555 162 V HA 0.188 4.308 4.120 0.000 0.000 0.286 162 V C 1.174 177.333 176.094 0.108 0.000 1.044 162 V CA -0.152 62.185 62.300 0.061 0.000 1.026 162 V CB 1.263 33.089 31.823 0.005 0.000 0.981 162 V HN 0.073 nan 8.190 nan 0.000 0.480 163 I N 6.209 126.844 120.570 0.109 0.000 2.354 163 I HA 0.473 4.643 4.170 0.000 0.000 0.292 163 I C -0.425 175.747 176.117 0.092 0.000 0.989 163 I CA -0.256 61.098 61.300 0.089 0.000 1.188 163 I CB 1.486 39.519 38.000 0.055 0.000 1.342 163 I HN 0.423 nan 8.210 nan 0.000 0.457 164 I N 5.408 126.019 120.570 0.068 0.000 2.448 164 I HA 0.210 4.380 4.170 0.000 0.000 0.281 164 I C -0.859 175.262 176.117 0.006 0.000 1.027 164 I CA -0.296 61.019 61.300 0.024 0.000 1.111 164 I CB 1.463 39.455 38.000 -0.015 0.000 1.236 164 I HN 0.458 nan 8.210 nan 0.000 0.452 165 D N 5.810 126.210 120.400 0.001 0.000 2.473 165 D HA 0.249 4.889 4.640 0.000 0.000 0.226 165 D C -0.020 176.299 176.300 0.032 0.000 1.089 165 D CA -0.196 53.812 54.000 0.013 0.000 0.883 165 D CB 0.706 41.518 40.800 0.019 0.000 1.029 165 D HN 0.298 nan 8.370 nan 0.000 0.517 166 N N 1.322 120.034 118.700 0.021 0.000 2.275 166 N HA -0.039 4.701 4.740 0.000 0.000 0.236 166 N C 1.511 177.011 175.510 -0.017 0.000 1.154 166 N CA 0.030 53.108 53.050 0.047 0.000 0.866 166 N CB 0.674 39.145 38.487 -0.026 0.000 1.093 166 N HN 0.375 nan 8.380 nan 0.000 0.515 167 S N 0.146 115.850 115.700 0.007 0.000 2.402 167 S HA -0.183 4.287 4.470 0.000 0.000 0.233 167 S C 2.074 176.672 174.600 -0.004 0.000 1.030 167 S CA 1.078 59.272 58.200 -0.011 0.000 1.003 167 S CB -0.236 62.970 63.200 0.010 0.000 0.813 167 S HN 0.271 nan 8.310 nan 0.000 0.477 168 A N 1.762 124.628 122.820 0.078 0.000 2.024 168 A HA 0.182 4.503 4.320 0.000 0.000 0.220 168 A C 2.346 179.956 177.584 0.043 0.000 1.164 168 A CA 1.458 53.584 52.037 0.148 0.000 0.643 168 A CB -1.697 17.484 19.000 0.303 0.000 0.806 168 A HN 0.705 nan 8.150 nan 0.000 0.451 169 G N -0.200 108.404 108.800 -0.327 0.000 2.448 169 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 169 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 169 G C 1.001 175.648 174.900 -0.422 0.000 1.127 169 G CA 1.117 45.673 45.100 -0.906 0.000 0.766 169 G HN 0.484 nan 8.290 nan 0.000 0.552 170 D N 0.490 120.760 120.400 -0.216 0.000 2.144 170 D HA -0.030 4.610 4.640 0.000 0.000 0.199 170 D C 2.295 178.552 176.300 -0.072 0.000 0.984 170 D CA 1.099 55.027 54.000 -0.121 0.000 0.834 170 D CB -0.035 40.725 40.800 -0.067 0.000 0.955 170 D HN 0.274 nan 8.370 nan 0.000 0.465 171 S N -1.251 114.425 115.700 -0.040 0.000 2.559 171 S HA 0.393 4.863 4.470 0.000 0.000 0.226 171 S C 1.032 175.658 174.600 0.044 0.000 1.000 171 S CA 0.035 58.238 58.200 0.005 0.000 0.948 171 S CB 1.086 64.298 63.200 0.020 0.000 0.870 171 S HN 0.264 nan 8.310 nan 0.000 0.497 172 A N 0.223 123.080 122.820 0.061 0.000 2.610 172 A HA 0.632 4.952 4.320 0.000 0.000 0.291 172 A C 1.117 178.835 177.584 0.222 0.000 1.116 172 A CA 0.190 52.346 52.037 0.197 0.000 0.963 172 A CB -0.311 18.927 19.000 0.396 0.000 1.220 172 A HN 0.701 nan 8.150 nan 0.000 0.530 173 G N -0.767 108.048 108.800 0.024 0.000 2.132 173 G HA2 0.019 3.979 3.960 0.000 0.000 0.234 173 G HA3 0.019 3.979 3.960 0.000 0.000 0.234 173 G C 0.681 175.486 174.900 -0.158 0.000 0.989 173 G CA 0.102 45.212 45.100 0.017 0.000 0.676 173 G HN 1.500 nan 8.290 nan 0.000 0.522 174 G N -0.401 108.021 108.800 -0.629 0.000 2.398 174 G HA2 0.536 4.496 3.960 0.000 0.000 0.246 174 G HA3 0.536 4.496 3.960 0.000 0.000 0.246 174 G C -0.407 174.284 174.900 -0.348 0.000 1.289 174 G CA 0.648 45.122 45.100 -1.043 0.000 0.869 174 G HN 1.092 nan 8.290 nan 0.000 0.543 175 H N 0.254 119.127 119.070 -0.328 0.000 3.085 175 H HA 0.238 4.794 4.556 0.000 0.000 0.356 175 H C 0.366 175.627 175.328 -0.111 0.000 1.178 175 H CA -0.513 55.438 56.048 -0.161 0.000 1.214 175 H CB 0.777 30.499 29.762 -0.068 0.000 1.881 175 H HN 0.729 nan 8.280 nan 0.000 0.538 176 N N 1.781 120.166 118.700 -0.526 0.000 2.735 176 N HA -0.183 4.557 4.740 0.000 0.000 0.248 176 N C -0.617 174.780 175.510 -0.189 0.000 1.083 176 N CA 0.943 53.804 53.050 -0.315 0.000 0.703 176 N CB -0.720 37.673 38.487 -0.157 0.000 1.005 176 N HN 0.681 nan 8.380 nan 0.000 0.550 177 T N -2.811 111.610 114.554 -0.223 0.000 3.341 177 T HA 0.181 4.532 4.350 0.000 0.000 0.234 177 T C -0.119 174.483 174.700 -0.163 0.000 0.890 177 T CA -0.717 61.288 62.100 -0.159 0.000 0.952 177 T CB -0.012 68.749 68.868 -0.178 0.000 1.146 177 T HN 0.027 nan 8.240 nan 0.000 0.591 178 D N 1.527 121.837 120.400 -0.151 0.000 2.506 178 D HA 0.348 4.988 4.640 0.000 0.000 0.234 178 D C 1.253 177.478 176.300 -0.125 0.000 1.143 178 D CA 0.159 54.081 54.000 -0.130 0.000 0.871 178 D CB 0.723 41.476 40.800 -0.079 0.000 1.190 178 D HN 0.386 nan 8.370 nan 0.000 0.459 179 A N 2.097 124.819 122.820 -0.165 0.000 1.861 179 A HA 0.076 4.396 4.320 0.000 0.000 0.212 179 A C 0.287 177.529 177.584 -0.571 0.000 1.199 179 A CA 0.728 52.542 52.037 -0.371 0.000 0.613 179 A CB 0.029 18.796 19.000 -0.388 0.000 0.846 179 A HN 0.459 nan 8.150 nan 0.000 0.446 180 F N -0.168 119.846 119.950 0.108 0.000 2.553 180 F HA 0.431 4.958 4.527 0.000 0.000 0.335 180 F C -0.886 174.947 175.800 0.055 0.000 1.148 180 F CA -1.305 56.761 58.000 0.110 0.000 0.963 180 F CB 1.408 40.448 39.000 0.067 0.000 1.217 180 F HN 0.094 nan 8.300 nan 0.000 0.441 181 D N 2.841 123.369 120.400 0.213 0.000 2.303 181 D HA 0.614 5.254 4.640 0.000 0.000 0.236 181 D C -1.311 175.058 176.300 0.115 0.000 1.068 181 D CA -0.217 53.855 54.000 0.119 0.000 0.830 181 D CB 1.479 42.326 40.800 0.078 0.000 1.109 181 D HN 0.224 nan 8.370 nan 0.000 0.496 182 V N 3.289 123.240 119.914 0.062 0.000 2.448 182 V HA 0.878 4.998 4.120 0.000 0.000 0.295 182 V C 0.674 176.763 176.094 -0.010 0.000 1.025 182 V CA -0.601 61.718 62.300 0.032 0.000 0.859 182 V CB 1.509 33.343 31.823 0.018 0.000 0.988 182 V HN 0.677 nan 8.190 nan 0.000 0.431 183 G N 1.350 110.129 108.800 -0.034 0.000 2.667 183 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 183 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 183 G C -0.166 174.693 174.900 -0.068 0.000 1.377 183 G CA -0.415 44.652 45.100 -0.056 0.000 0.964 183 G HN 0.776 nan 8.290 nan 0.000 0.493 184 S N -0.488 115.178 115.700 -0.056 0.000 3.491 184 S HA -0.160 4.311 4.470 0.000 0.000 0.371 184 S C 0.578 175.151 174.600 -0.045 0.000 0.980 184 S CA 1.251 59.420 58.200 -0.053 0.000 1.204 184 S CB -1.382 61.776 63.200 -0.069 0.000 0.915 184 S HN 0.989 nan 8.310 nan 0.000 0.482 185 S N 0.123 115.803 115.700 -0.032 0.000 2.595 185 S HA 0.846 5.317 4.470 0.000 0.000 0.281 185 S C 0.030 174.621 174.600 -0.015 0.000 1.117 185 S CA -0.387 57.801 58.200 -0.020 0.000 0.873 185 S CB 2.404 65.596 63.200 -0.013 0.000 1.108 185 S HN 0.612 nan 8.310 nan 0.000 0.477 186 T N -2.260 112.290 114.554 -0.007 0.000 2.900 186 T HA 0.682 5.032 4.350 0.000 0.000 0.295 186 T C 0.603 175.302 174.700 -0.001 0.000 1.044 186 T CA -0.061 62.035 62.100 -0.007 0.000 0.995 186 T CB 1.195 70.060 68.868 -0.005 0.000 1.072 186 T HN 1.619 nan 8.240 nan 0.000 0.473 187 G N 1.008 109.807 108.800 -0.001 0.000 2.273 187 G HA2 -0.177 3.784 3.960 0.000 0.000 0.280 187 G HA3 -0.177 3.784 3.960 0.000 0.000 0.280 187 G C -0.006 174.904 174.900 0.016 0.000 1.047 187 G CA 0.025 45.130 45.100 0.009 0.000 0.869 187 G HN 1.207 nan 8.290 nan 0.000 0.502 188 V N 0.117 120.031 119.914 0.000 0.000 2.488 188 V HA 0.450 4.571 4.120 0.000 0.000 0.277 188 V C 0.087 176.165 176.094 -0.027 0.000 1.046 188 V CA -0.270 62.016 62.300 -0.024 0.000 0.986 188 V CB 1.244 33.038 31.823 -0.048 0.000 0.989 188 V HN 0.355 nan 8.190 nan 0.000 0.475 189 Y N 6.045 126.211 120.300 -0.224 0.000 2.526 189 Y HA 0.594 5.144 4.550 0.000 0.000 0.328 189 Y C -0.277 175.319 175.900 -0.507 0.000 0.995 189 Y CA -0.671 57.245 58.100 -0.308 0.000 1.304 189 Y CB 1.033 39.338 38.460 -0.259 0.000 1.096 189 Y HN 0.565 nan 8.280 nan 0.000 0.499 190 I N 4.642 124.771 120.570 -0.734 0.000 2.315 190 I HA 0.403 4.573 4.170 0.000 0.000 0.291 190 I C -0.121 175.367 176.117 -1.049 0.000 1.006 190 I CA -0.358 60.421 61.300 -0.869 0.000 1.265 190 I CB 1.388 38.864 38.000 -0.873 0.000 1.387 190 I HN 0.493 nan 8.210 nan 0.000 0.475 191 S N 4.131 119.289 115.700 -0.903 0.000 2.575 191 S HA 0.634 5.104 4.470 0.000 0.000 0.278 191 S C 0.404 174.746 174.600 -0.430 0.000 1.139 191 S CA 0.161 57.951 58.200 -0.684 0.000 0.954 191 S CB 1.529 64.465 63.200 -0.440 0.000 1.054 191 S HN 1.105 nan 8.310 nan 0.000 0.483 192 G N 2.271 110.849 108.800 -0.369 0.000 2.179 192 G HA2 -0.106 3.854 3.960 0.000 0.000 0.257 192 G HA3 -0.106 3.854 3.960 0.000 0.000 0.257 192 G C 0.450 175.245 174.900 -0.175 0.000 1.010 192 G CA 0.234 45.215 45.100 -0.199 0.000 0.736 192 G HN 1.502 nan 8.290 nan 0.000 0.513 193 A N -0.266 122.380 122.820 -0.291 0.000 2.498 193 A HA 0.534 4.854 4.320 0.000 0.000 0.239 193 A C 0.559 178.172 177.584 0.048 0.000 1.068 193 A CA 0.417 52.409 52.037 -0.075 0.000 0.766 193 A CB 0.370 19.361 19.000 -0.016 0.000 1.003 193 A HN 0.618 nan 8.150 nan 0.000 0.497 194 N N 1.719 120.482 118.700 0.105 0.000 2.448 194 N HA 0.478 5.218 4.740 0.000 0.000 0.279 194 N C -1.853 173.725 175.510 0.113 0.000 1.025 194 N CA -0.171 52.937 53.050 0.098 0.000 0.898 194 N CB 1.692 40.214 38.487 0.058 0.000 1.303 194 N HN 0.290 nan 8.380 nan 0.000 0.495 195 V N 3.562 123.547 119.914 0.118 0.000 2.588 195 V HA 0.462 4.582 4.120 0.000 0.000 0.304 195 V C -0.478 175.640 176.094 0.039 0.000 1.042 195 V CA -0.707 61.641 62.300 0.081 0.000 0.877 195 V CB 1.914 33.804 31.823 0.112 0.000 0.996 195 V HN 0.478 nan 8.190 nan 0.000 0.425 196 K N 5.027 125.432 120.400 0.008 0.000 2.535 196 K HA 0.603 4.923 4.320 0.000 0.000 0.253 196 K C -0.578 175.994 176.600 -0.047 0.000 0.953 196 K CA -0.596 55.684 56.287 -0.012 0.000 0.863 196 K CB 1.619 34.117 32.500 -0.002 0.000 1.111 196 K HN 0.870 nan 8.250 nan 0.000 0.431 197 N N 1.019 119.672 118.700 -0.077 0.000 3.522 197 N HA 0.164 4.905 4.740 0.000 0.000 0.328 197 N C -0.460 174.946 175.510 -0.174 0.000 1.623 197 N CA -0.635 52.334 53.050 -0.135 0.000 0.812 197 N CB 0.673 39.075 38.487 -0.142 0.000 2.008 197 N HN 0.218 nan 8.380 nan 0.000 0.601 198 Q N -0.711 118.938 119.800 -0.251 0.000 2.103 198 Q HA 0.478 4.818 4.340 0.000 0.000 0.219 198 Q C -1.129 174.528 176.000 -0.572 0.000 0.784 198 Q CA -0.170 55.456 55.803 -0.295 0.000 1.014 198 Q CB 0.947 29.530 28.738 -0.258 0.000 1.183 198 Q HN 0.581 nan 8.270 nan 0.000 0.469 199 D N -0.970 119.079 120.400 -0.584 0.000 3.009 199 D HA 0.118 4.758 4.640 0.000 0.000 0.318 199 D C -0.970 175.078 176.300 -0.420 0.000 1.273 199 D CA -0.506 53.000 54.000 -0.823 0.000 1.001 199 D CB 1.385 41.880 40.800 -0.509 0.000 1.411 199 D HN -0.183 nan 8.370 nan 0.000 0.577 200 D N 0.780 121.044 120.400 -0.227 0.000 2.533 200 D HA -0.053 4.587 4.640 0.000 0.000 0.236 200 D C 1.069 177.314 176.300 -0.092 0.000 1.137 200 D CA 0.137 54.085 54.000 -0.087 0.000 0.867 200 D CB 0.982 41.752 40.800 -0.050 0.000 1.170 200 D HN 0.308 nan 8.370 nan 0.000 0.474 201 c N 3.153 121.708 118.600 -0.075 0.000 2.446 201 c HA 0.017 4.587 4.570 0.000 0.000 0.277 201 c C 0.650 174.731 174.090 -0.015 0.000 1.275 201 c CA 0.337 56.634 56.329 -0.053 0.000 1.727 201 c CB -0.453 42.001 42.510 -0.093 0.000 2.010 201 c HN 0.548 nan 8.230 nan 0.000 0.486 202 L N 0.218 121.369 121.223 -0.119 0.000 2.422 202 L HA 0.734 5.074 4.340 0.000 0.000 0.264 202 L C -0.902 175.932 176.870 -0.060 0.000 0.984 202 L CA -0.216 54.577 54.840 -0.078 0.000 0.819 202 L CB 1.701 43.567 42.059 -0.322 0.000 1.330 202 L HN 0.108 nan 8.230 nan 0.000 0.410 203 A N 5.943 128.757 122.820 -0.010 0.000 2.411 203 A HA 0.701 5.022 4.320 0.000 0.000 0.285 203 A C -1.122 176.452 177.584 -0.016 0.000 1.129 203 A CA -0.258 51.764 52.037 -0.025 0.000 0.736 203 A CB 0.483 19.469 19.000 -0.024 0.000 1.186 203 A HN 0.618 nan 8.150 nan 0.000 0.445 204 I N 3.396 123.945 120.570 -0.035 0.000 2.307 204 I HA 0.170 4.340 4.170 0.000 0.000 0.287 204 I C 0.439 176.535 176.117 -0.035 0.000 1.054 204 I CA -0.593 60.686 61.300 -0.034 0.000 1.218 204 I CB 1.091 39.060 38.000 -0.052 0.000 1.398 204 I HN 0.670 nan 8.210 nan 0.000 0.475 205 N N 3.730 122.412 118.700 -0.030 0.000 2.416 205 N HA -0.009 4.731 4.740 0.000 0.000 0.177 205 N C 0.248 175.740 175.510 -0.029 0.000 1.036 205 N CA 0.442 53.473 53.050 -0.032 0.000 0.901 205 N CB 0.381 38.850 38.487 -0.030 0.000 0.976 205 N HN 0.711 nan 8.380 nan 0.000 0.444 206 S N -1.906 113.776 115.700 -0.031 0.000 2.597 206 S HA 0.691 5.161 4.470 0.000 0.000 0.274 206 S C -0.501 174.080 174.600 -0.031 0.000 1.132 206 S CA -0.276 57.907 58.200 -0.029 0.000 0.835 206 S CB 2.034 65.217 63.200 -0.028 0.000 1.092 206 S HN 0.391 nan 8.310 nan 0.000 0.457 207 G N 0.111 108.894 108.800 -0.028 0.000 2.345 207 G HA2 0.445 4.405 3.960 0.000 0.000 0.310 207 G HA3 0.445 4.405 3.960 0.000 0.000 0.310 207 G C -1.320 173.563 174.900 -0.027 0.000 1.476 207 G CA -0.247 44.836 45.100 -0.028 0.000 0.978 207 G HN 1.094 nan 8.290 nan 0.000 0.656 208 T N 0.619 115.159 114.554 -0.023 0.000 2.881 208 T HA 0.568 4.919 4.350 0.000 0.000 0.290 208 T C 0.218 174.906 174.700 -0.020 0.000 1.000 208 T CA 0.301 62.388 62.100 -0.021 0.000 0.978 208 T CB 1.468 70.327 68.868 -0.014 0.000 0.997 208 T HN 1.988 nan 8.240 nan 0.000 0.443 209 N N 2.666 121.352 118.700 -0.023 0.000 2.699 209 N HA -0.151 4.589 4.740 0.000 0.000 0.257 209 N C -1.024 174.474 175.510 -0.019 0.000 1.077 209 N CA 0.269 53.309 53.050 -0.017 0.000 0.702 209 N CB -1.301 37.183 38.487 -0.006 0.000 0.886 209 N HN 0.487 nan 8.380 nan 0.000 0.549 210 I N 0.892 121.436 120.570 -0.043 0.000 2.404 210 I HA 0.422 4.592 4.170 0.000 0.000 0.293 210 I C 0.610 176.669 176.117 -0.097 0.000 0.992 210 I CA -0.307 60.954 61.300 -0.064 0.000 1.149 210 I CB 1.427 39.383 38.000 -0.073 0.000 1.315 210 I HN 0.196 nan 8.210 nan 0.000 0.446 211 T N 6.350 120.823 114.554 -0.135 0.000 2.861 211 T HA 0.520 4.870 4.350 0.000 0.000 0.287 211 T C -0.941 173.569 174.700 -0.317 0.000 1.003 211 T CA -0.402 61.559 62.100 -0.232 0.000 0.977 211 T CB 1.710 70.412 68.868 -0.276 0.000 0.996 211 T HN 0.316 nan 8.240 nan 0.000 0.448 212 F N 2.431 122.128 119.950 -0.422 0.000 2.477 212 F HA 0.669 5.196 4.527 0.000 0.000 0.335 212 F C -0.200 175.369 175.800 -0.386 0.000 1.130 212 F CA -0.201 57.537 58.000 -0.436 0.000 0.948 212 F CB 1.756 40.557 39.000 -0.332 0.000 1.154 212 F HN 0.533 nan 8.300 nan 0.000 0.439 213 T N 3.328 117.456 114.554 -0.710 0.000 2.894 213 T HA 0.508 4.858 4.350 0.000 0.000 0.309 213 T C 0.164 174.581 174.700 -0.471 0.000 1.208 213 T CA 0.057 61.892 62.100 -0.441 0.000 1.016 213 T CB 1.245 69.897 68.868 -0.359 0.000 1.192 213 T HN 1.415 nan 8.240 nan 0.000 0.491 214 G N 1.622 110.278 108.800 -0.240 0.000 2.249 214 G HA2 -0.062 3.898 3.960 0.000 0.000 0.273 214 G HA3 -0.062 3.898 3.960 0.000 0.000 0.273 214 G C 0.452 175.233 174.900 -0.198 0.000 1.036 214 G CA 0.350 45.346 45.100 -0.173 0.000 0.824 214 G HN 1.088 nan 8.290 nan 0.000 0.504 215 G N -1.586 107.102 108.800 -0.187 0.000 2.471 215 G HA2 0.728 4.688 3.960 0.000 0.000 0.332 215 G HA3 0.728 4.688 3.960 0.000 0.000 0.332 215 G C -0.434 174.532 174.900 0.110 0.000 1.176 215 G CA 0.117 45.157 45.100 -0.100 0.000 0.949 215 G HN 0.568 nan 8.290 nan 0.000 0.488 216 T N -0.147 114.486 114.554 0.132 0.000 2.812 216 T HA 0.422 4.772 4.350 0.000 0.000 0.282 216 T C -0.778 174.013 174.700 0.152 0.000 0.990 216 T CA -0.220 61.951 62.100 0.120 0.000 0.960 216 T CB 0.960 69.869 68.868 0.067 0.000 0.948 216 T HN 0.550 nan 8.240 nan 0.000 0.438 217 c N 2.875 121.548 118.600 0.121 0.000 2.322 217 c HA 0.786 5.357 4.570 0.000 0.000 0.324 217 c C 0.580 174.697 174.090 0.046 0.000 1.249 217 c CA -0.801 55.580 56.329 0.086 0.000 1.453 217 c CB 0.289 42.828 42.510 0.048 0.000 2.145 217 c HN 0.847 nan 8.230 nan 0.000 0.466 218 S N 1.429 117.148 115.700 0.032 0.000 2.500 218 S HA 0.664 5.135 4.470 0.000 0.000 0.301 218 S C 0.821 175.420 174.600 -0.002 0.000 1.092 218 S CA 0.829 59.039 58.200 0.016 0.000 1.030 218 S CB 1.090 64.299 63.200 0.017 0.000 1.031 218 S HN 1.761 nan 8.310 nan 0.000 0.483 219 G N 2.955 111.755 108.800 -0.000 0.000 2.267 219 G HA2 -0.202 3.758 3.960 0.000 0.000 0.257 219 G HA3 -0.202 3.758 3.960 0.000 0.000 0.257 219 G C 0.670 175.564 174.900 -0.010 0.000 0.998 219 G CA 0.429 45.522 45.100 -0.011 0.000 0.620 219 G HN 1.230 nan 8.290 nan 0.000 0.529 220 G N -1.609 107.182 108.800 -0.014 0.000 2.773 220 G HA2 0.565 4.525 3.960 0.000 0.000 0.186 220 G HA3 0.565 4.525 3.960 0.000 0.000 0.186 220 G C 0.246 175.229 174.900 0.138 0.000 1.411 220 G CA 0.161 45.228 45.100 -0.055 0.000 1.054 220 G HN 0.478 nan 8.290 nan 0.000 0.579 221 H N -0.607 118.435 119.070 -0.046 0.000 2.592 221 H HA 0.402 4.958 4.556 0.000 0.000 0.279 221 H C 1.198 176.506 175.328 -0.033 0.000 1.089 221 H CA -0.146 55.884 56.048 -0.030 0.000 1.150 221 H CB 0.563 30.305 29.762 -0.033 0.000 1.575 221 H HN 0.941 nan 8.280 nan 0.000 0.547 222 G N 1.113 109.948 108.800 0.060 0.000 2.526 222 G HA2 -0.208 3.753 3.960 0.000 0.000 0.250 222 G HA3 -0.208 3.753 3.960 0.000 0.000 0.250 222 G C -1.066 173.798 174.900 -0.061 0.000 1.289 222 G CA -0.952 44.147 45.100 -0.002 0.000 0.947 222 G HN 0.117 nan 8.290 nan 0.000 0.517 223 L N 1.550 122.731 121.223 -0.070 0.000 2.297 223 L HA 0.548 4.888 4.340 0.000 0.000 0.277 223 L C 0.201 177.080 176.870 0.015 0.000 1.040 223 L CA -0.470 54.301 54.840 -0.115 0.000 0.867 223 L CB 1.299 43.286 42.059 -0.119 0.000 1.244 223 L HN 0.496 nan 8.230 nan 0.000 0.433 224 S N 3.793 119.472 115.700 -0.036 0.000 2.472 224 S HA 0.584 5.054 4.470 0.000 0.000 0.303 224 S C -0.192 174.401 174.600 -0.011 0.000 1.099 224 S CA -0.627 57.568 58.200 -0.009 0.000 1.077 224 S CB 2.022 65.196 63.200 -0.043 0.000 1.031 224 S HN 0.235 nan 8.310 nan 0.000 0.487 225 I N 3.125 123.706 120.570 0.017 0.000 2.325 225 I HA 0.617 4.787 4.170 0.000 0.000 0.291 225 I C 1.017 177.105 176.117 -0.049 0.000 1.019 225 I CA 0.615 61.906 61.300 -0.015 0.000 1.302 225 I CB -0.207 37.797 38.000 0.007 0.000 1.401 225 I HN 0.963 nan 8.210 nan 0.000 0.485 226 G N 5.030 113.795 108.800 -0.058 0.000 2.422 226 G HA2 -0.095 3.865 3.960 0.000 0.000 0.607 226 G HA3 -0.095 3.865 3.960 0.000 0.000 0.607 226 G C -0.342 174.499 174.900 -0.100 0.000 1.270 226 G CA -0.421 44.631 45.100 -0.080 0.000 0.992 226 G HN 0.861 nan 8.290 nan 0.000 0.499 227 S N -1.186 114.440 115.700 -0.124 0.000 2.549 227 S HA 0.465 4.935 4.470 0.000 0.000 0.286 227 S C 0.253 174.819 174.600 -0.057 0.000 1.314 227 S CA 0.120 58.246 58.200 -0.123 0.000 1.062 227 S CB 1.448 64.585 63.200 -0.105 0.000 0.865 227 S HN 1.681 nan 8.310 nan 0.000 0.498 228 V N 3.525 123.415 119.914 -0.039 0.000 2.398 228 V HA 0.849 4.969 4.120 0.000 0.000 0.286 228 V C 0.787 176.882 176.094 0.001 0.000 1.026 228 V CA 0.448 62.738 62.300 -0.016 0.000 0.868 228 V CB 0.340 32.156 31.823 -0.011 0.000 0.982 228 V HN 1.498 nan 8.190 nan 0.000 0.443 229 G N 2.878 111.680 108.800 0.003 0.000 2.375 229 G HA2 0.516 4.476 3.960 0.000 0.000 0.663 229 G HA3 0.516 4.476 3.960 0.000 0.000 0.663 229 G C 0.403 175.310 174.900 0.012 0.000 1.391 229 G CA -0.173 44.934 45.100 0.012 0.000 0.949 229 G HN 1.769 nan 8.290 nan 0.000 0.646 230 G N -0.710 108.097 108.800 0.013 0.000 2.205 230 G HA2 -0.202 3.759 3.960 0.000 0.000 0.261 230 G HA3 -0.202 3.759 3.960 0.000 0.000 0.261 230 G C 0.605 175.509 174.900 0.007 0.000 0.980 230 G CA 1.504 46.612 45.100 0.013 0.000 0.632 230 G HN 0.964 nan 8.290 nan 0.000 0.533 231 R N 0.013 120.514 120.500 0.001 0.000 2.810 231 R HA 0.631 4.971 4.340 0.000 0.000 0.245 231 R C 2.070 178.365 176.300 -0.008 0.000 1.168 231 R CA -0.028 56.068 56.100 -0.006 0.000 1.096 231 R CB 0.502 30.794 30.300 -0.014 0.000 1.259 231 R HN 0.347 nan 8.270 nan 0.000 0.518 232 S N -0.695 114.997 115.700 -0.013 0.000 2.419 232 S HA -0.124 4.346 4.470 0.000 0.000 0.233 232 S C 0.452 175.043 174.600 -0.015 0.000 1.016 232 S CA 1.083 59.275 58.200 -0.014 0.000 0.974 232 S CB -0.034 63.154 63.200 -0.018 0.000 0.786 232 S HN 0.557 nan 8.310 nan 0.000 0.492 233 D N 0.800 121.188 120.400 -0.019 0.000 2.620 233 D HA 0.367 5.007 4.640 0.000 0.000 0.252 233 D C -1.081 175.209 176.300 -0.016 0.000 1.207 233 D CA -0.529 53.460 54.000 -0.019 0.000 0.884 233 D CB 0.943 41.727 40.800 -0.027 0.000 1.262 233 D HN 0.063 nan 8.370 nan 0.000 0.552 234 N N 2.344 121.038 118.700 -0.010 0.000 2.365 234 N HA 0.097 4.837 4.740 0.000 0.000 0.257 234 N C -0.767 174.739 175.510 -0.005 0.000 1.287 234 N CA -0.187 52.859 53.050 -0.007 0.000 0.882 234 N CB 1.362 39.849 38.487 -0.001 0.000 1.250 234 N HN 0.224 nan 8.380 nan 0.000 0.507 235 T N 0.991 115.540 114.554 -0.008 0.000 2.772 235 T HA 0.384 4.734 4.350 0.000 0.000 0.288 235 T C 0.096 174.790 174.700 -0.011 0.000 0.994 235 T CA -0.322 61.774 62.100 -0.006 0.000 0.951 235 T CB 2.167 71.032 68.868 -0.005 0.000 0.933 235 T HN -0.244 nan 8.240 nan 0.000 0.447 236 V N 4.512 124.420 119.914 -0.010 0.000 2.384 236 V HA 0.602 4.722 4.120 0.000 0.000 0.287 236 V C 0.019 176.104 176.094 -0.016 0.000 1.020 236 V CA -0.681 61.608 62.300 -0.018 0.000 0.850 236 V CB 1.486 33.296 31.823 -0.022 0.000 0.987 236 V HN 0.735 nan 8.190 nan 0.000 0.436 237 K N 2.825 123.212 120.400 -0.021 0.000 2.535 237 K HA 0.537 4.857 4.320 0.000 0.000 0.251 237 K C -0.883 175.701 176.600 -0.027 0.000 0.942 237 K CA -0.381 55.895 56.287 -0.018 0.000 0.798 237 K CB 1.883 34.377 32.500 -0.009 0.000 1.267 237 K HN 0.699 nan 8.250 nan 0.000 0.434 238 T N 0.818 115.354 114.554 -0.029 0.000 2.995 238 T HA -0.099 4.251 4.350 0.000 0.000 0.456 238 T C -0.872 173.795 174.700 -0.055 0.000 0.777 238 T CA 0.381 62.460 62.100 -0.035 0.000 2.404 238 T CB -1.114 67.740 68.868 -0.022 0.000 1.682 238 T HN 0.282 nan 8.240 nan 0.000 0.624 239 V N 2.786 122.650 119.914 -0.084 0.000 2.588 239 V HA 0.705 4.825 4.120 0.000 0.000 0.304 239 V C 0.375 176.369 176.094 -0.168 0.000 1.042 239 V CA -0.657 61.565 62.300 -0.129 0.000 0.877 239 V CB 2.630 34.356 31.823 -0.161 0.000 0.996 239 V HN 0.736 nan 8.190 nan 0.000 0.425 240 T N 6.086 120.537 114.554 -0.171 0.000 2.815 240 T HA 0.649 5.000 4.350 0.000 0.000 0.289 240 T C -0.460 174.096 174.700 -0.240 0.000 1.000 240 T CA -0.083 61.904 62.100 -0.188 0.000 0.958 240 T CB 0.731 69.533 68.868 -0.111 0.000 0.944 240 T HN 0.404 nan 8.240 nan 0.000 0.442 241 I N 3.911 124.273 120.570 -0.347 0.000 2.382 241 I HA 0.474 4.644 4.170 0.000 0.000 0.285 241 I C 0.187 176.209 176.117 -0.158 0.000 1.007 241 I CA -0.382 60.738 61.300 -0.299 0.000 1.142 241 I CB 1.209 38.826 38.000 -0.639 0.000 1.289 241 I HN 0.653 nan 8.210 nan 0.000 0.453 242 S N 3.911 119.577 115.700 -0.057 0.000 2.588 242 S HA 0.503 4.973 4.470 0.000 0.000 0.275 242 S C -0.281 174.312 174.600 -0.011 0.000 1.130 242 S CA -0.877 57.301 58.200 -0.037 0.000 0.855 242 S CB 1.770 64.934 63.200 -0.060 0.000 1.116 242 S HN 0.613 nan 8.310 nan 0.000 0.472 243 N N 0.354 119.050 118.700 -0.005 0.000 2.705 243 N HA -0.131 4.609 4.740 0.000 0.000 0.255 243 N C -0.894 174.619 175.510 0.006 0.000 1.008 243 N CA 1.205 54.251 53.050 -0.007 0.000 0.742 243 N CB -1.628 36.843 38.487 -0.027 0.000 0.906 243 N HN 0.659 nan 8.380 nan 0.000 0.541 244 S N -0.224 115.504 115.700 0.047 0.000 2.595 244 S HA 0.560 5.030 4.470 0.000 0.000 0.281 244 S C -0.097 174.548 174.600 0.075 0.000 1.117 244 S CA -0.947 57.309 58.200 0.094 0.000 0.873 244 S CB 2.577 65.918 63.200 0.236 0.000 1.108 244 S HN 0.153 nan 8.310 nan 0.000 0.477 245 K N 1.484 121.932 120.400 0.080 0.000 2.292 245 K HA 0.620 4.940 4.320 0.000 0.000 0.257 245 K C -1.196 175.439 176.600 0.059 0.000 0.940 245 K CA -0.368 55.951 56.287 0.054 0.000 0.811 245 K CB 1.559 34.084 32.500 0.041 0.000 1.120 245 K HN 0.466 nan 8.250 nan 0.000 0.428 246 I N 3.336 123.927 120.570 0.036 0.000 2.418 246 I HA 0.314 4.484 4.170 0.000 0.000 0.287 246 I C -0.497 175.632 176.117 0.019 0.000 1.008 246 I CA -1.210 60.106 61.300 0.026 0.000 1.104 246 I CB 1.722 39.728 38.000 0.011 0.000 1.264 246 I HN 0.301 nan 8.210 nan 0.000 0.438 247 V N 2.621 122.547 119.914 0.021 0.000 2.789 247 V HA 0.571 4.691 4.120 0.000 0.000 0.311 247 V C -0.066 176.036 176.094 0.014 0.000 1.073 247 V CA -0.855 61.455 62.300 0.016 0.000 0.921 247 V CB 1.774 33.607 31.823 0.017 0.000 1.009 247 V HN 0.854 nan 8.190 nan 0.000 0.426 248 N N 1.529 120.235 118.700 0.010 0.000 2.705 248 N HA -0.165 4.575 4.740 0.000 0.000 0.255 248 N C 0.033 175.552 175.510 0.015 0.000 1.008 248 N CA 1.382 54.437 53.050 0.008 0.000 0.742 248 N CB -1.104 37.387 38.487 0.006 0.000 0.906 248 N HN 0.958 nan 8.380 nan 0.000 0.541 249 S N -0.693 115.019 115.700 0.020 0.000 2.671 249 S HA 0.392 4.863 4.470 0.000 0.000 0.299 249 S C 0.788 175.411 174.600 0.037 0.000 1.116 249 S CA -0.838 57.387 58.200 0.042 0.000 0.912 249 S CB 2.166 65.391 63.200 0.041 0.000 1.130 249 S HN 0.036 nan 8.310 nan 0.000 0.501 250 D N 1.285 121.722 120.400 0.062 0.000 2.149 250 D HA 0.080 4.720 4.640 0.000 0.000 0.201 250 D C 0.053 176.356 176.300 0.005 0.000 0.972 250 D CA 1.250 55.245 54.000 -0.008 0.000 0.835 250 D CB 0.094 40.824 40.800 -0.116 0.000 0.966 250 D HN 0.388 nan 8.370 nan 0.000 0.476 251 N N -0.990 117.735 118.700 0.042 0.000 2.321 251 N HA 0.417 5.157 4.740 0.000 0.000 0.290 251 N C 0.568 176.096 175.510 0.030 0.000 1.212 251 N CA -0.459 52.631 53.050 0.068 0.000 0.767 251 N CB 2.266 40.808 38.487 0.091 0.000 1.494 251 N HN 0.026 nan 8.380 nan 0.000 0.479 252 G N 0.056 108.860 108.800 0.007 0.000 2.548 252 G HA2 0.148 4.108 3.960 0.000 0.000 0.221 252 G HA3 0.148 4.108 3.960 0.000 0.000 0.221 252 G C -0.200 174.641 174.900 -0.099 0.000 1.796 252 G CA 0.119 45.196 45.100 -0.038 0.000 0.889 252 G HN 0.330 nan 8.290 nan 0.000 0.599 253 V N 1.369 121.156 119.914 -0.212 0.000 2.455 253 V HA 0.527 4.647 4.120 0.000 0.000 0.273 253 V C 0.165 176.054 176.094 -0.341 0.000 1.045 253 V CA -0.203 61.816 62.300 -0.469 0.000 0.976 253 V CB 0.907 32.252 31.823 -0.797 0.000 0.993 253 V HN 0.495 nan 8.190 nan 0.000 0.475 254 R N 5.188 125.529 120.500 -0.265 0.000 2.574 254 R HA 0.700 5.041 4.340 0.000 0.000 0.288 254 R C -1.663 174.576 176.300 -0.102 0.000 1.004 254 R CA -0.579 55.433 56.100 -0.146 0.000 0.895 254 R CB 1.519 31.778 30.300 -0.069 0.000 1.191 254 R HN 0.704 nan 8.270 nan 0.000 0.444 255 I N 4.083 124.591 120.570 -0.103 0.000 2.466 255 I HA 0.403 4.573 4.170 0.000 0.000 0.289 255 I C -0.764 175.308 176.117 -0.075 0.000 1.026 255 I CA -0.866 60.397 61.300 -0.062 0.000 1.078 255 I CB 2.172 40.149 38.000 -0.040 0.000 1.249 255 I HN 0.467 nan 8.210 nan 0.000 0.429 256 K N 4.262 124.594 120.400 -0.114 0.000 2.397 256 K HA 0.650 4.970 4.320 0.000 0.000 0.253 256 K C -0.601 175.941 176.600 -0.095 0.000 0.932 256 K CA -0.752 55.437 56.287 -0.163 0.000 0.795 256 K CB 2.625 34.810 32.500 -0.526 0.000 1.159 256 K HN 0.702 nan 8.250 nan 0.000 0.424 257 T N -2.088 112.469 114.554 0.004 0.000 2.924 257 T HA 0.489 4.840 4.350 0.000 0.000 0.291 257 T C -0.277 174.480 174.700 0.095 0.000 1.045 257 T CA -0.812 61.307 62.100 0.031 0.000 1.015 257 T CB 1.306 70.198 68.868 0.039 0.000 1.103 257 T HN 0.140 nan 8.240 nan 0.000 0.496 258 V N 2.538 122.497 119.914 0.076 0.000 2.461 258 V HA 0.408 4.528 4.120 0.000 0.000 0.275 258 V C 1.016 177.158 176.094 0.080 0.000 1.047 258 V CA -0.584 61.776 62.300 0.101 0.000 0.955 258 V CB 1.262 33.127 31.823 0.069 0.000 0.988 258 V HN 1.131 nan 8.190 nan 0.000 0.471 259 S N 4.209 119.961 115.700 0.086 0.000 2.544 259 S HA 0.329 4.800 4.470 0.000 0.000 0.290 259 S C 1.371 175.994 174.600 0.039 0.000 1.276 259 S CA 0.648 58.879 58.200 0.053 0.000 1.075 259 S CB -0.163 63.061 63.200 0.040 0.000 0.849 259 S HN 1.895 nan 8.310 nan 0.000 0.494 260 G N 2.869 111.686 108.800 0.028 0.000 2.168 260 G HA2 -0.146 3.815 3.960 0.000 0.000 0.263 260 G HA3 -0.146 3.815 3.960 0.000 0.000 0.263 260 G C 0.241 175.154 174.900 0.022 0.000 0.977 260 G CA 0.326 45.439 45.100 0.022 0.000 0.659 260 G HN 1.343 nan 8.290 nan 0.000 0.533 261 A N -0.566 122.270 122.820 0.027 0.000 2.269 261 A HA 0.962 5.282 4.320 0.000 0.000 0.327 261 A C 0.540 178.136 177.584 0.020 0.000 1.112 261 A CA 0.658 52.709 52.037 0.024 0.000 0.865 261 A CB 1.024 20.040 19.000 0.028 0.000 1.227 261 A HN 1.553 nan 8.150 nan 0.000 0.498 262 T N -1.822 112.742 114.554 0.016 0.000 2.885 262 T HA 0.851 5.201 4.350 0.000 0.000 0.285 262 T C 0.082 174.790 174.700 0.013 0.000 1.019 262 T CA -0.041 62.068 62.100 0.014 0.000 1.010 262 T CB 1.693 70.567 68.868 0.011 0.000 1.022 262 T HN 2.178 nan 8.240 nan 0.000 0.466 263 G N 0.517 109.326 108.800 0.014 0.000 2.323 263 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 263 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 263 G C -1.216 173.694 174.900 0.017 0.000 1.278 263 G CA -0.322 44.786 45.100 0.012 0.000 0.860 263 G HN 1.701 nan 8.290 nan 0.000 0.504 264 S N -1.850 113.860 115.700 0.016 0.000 2.537 264 S HA 0.709 5.179 4.470 0.000 0.000 0.270 264 S C -1.520 173.092 174.600 0.021 0.000 1.142 264 S CA -0.669 57.545 58.200 0.024 0.000 0.870 264 S CB 1.915 65.128 63.200 0.023 0.000 1.112 264 S HN 1.468 nan 8.310 nan 0.000 0.466 265 V N 2.799 122.732 119.914 0.033 0.000 2.409 265 V HA 0.800 4.920 4.120 0.000 0.000 0.290 265 V C -0.309 175.806 176.094 0.036 0.000 1.017 265 V CA -0.179 62.136 62.300 0.025 0.000 0.841 265 V CB 0.972 32.812 31.823 0.028 0.000 1.003 265 V HN 1.172 nan 8.190 nan 0.000 0.426 266 S N 2.349 118.061 115.700 0.020 0.000 2.549 266 S HA 0.790 5.260 4.470 0.000 0.000 0.280 266 S C 0.375 174.978 174.600 0.005 0.000 1.109 266 S CA -0.111 58.105 58.200 0.027 0.000 0.905 266 S CB 1.944 65.165 63.200 0.034 0.000 1.081 266 S HN 2.196 nan 8.310 nan 0.000 0.477 267 G N 0.621 109.426 108.800 0.008 0.000 2.298 267 G HA2 -0.142 3.818 3.960 0.000 0.000 0.287 267 G HA3 -0.142 3.818 3.960 0.000 0.000 0.287 267 G C -0.270 174.607 174.900 -0.038 0.000 1.075 267 G CA 0.020 45.115 45.100 -0.007 0.000 0.960 267 G HN 1.288 nan 8.290 nan 0.000 0.502 268 V N 0.413 120.296 119.914 -0.052 0.000 2.427 268 V HA 0.738 4.858 4.120 0.000 0.000 0.286 268 V C 0.504 176.540 176.094 -0.095 0.000 1.034 268 V CA -0.125 62.119 62.300 -0.094 0.000 0.893 268 V CB 1.944 33.719 31.823 -0.080 0.000 0.982 268 V HN 0.395 nan 8.190 nan 0.000 0.452 269 T N 4.747 119.214 114.554 -0.145 0.000 2.840 269 T HA 0.543 4.893 4.350 0.000 0.000 0.287 269 T C -1.044 173.536 174.700 -0.200 0.000 0.991 269 T CA -0.270 61.761 62.100 -0.115 0.000 0.964 269 T CB 0.640 69.458 68.868 -0.083 0.000 0.954 269 T HN 0.405 nan 8.240 nan 0.000 0.438 270 Y N 2.436 122.629 120.300 -0.178 0.000 2.328 270 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 270 Y C 0.849 176.654 175.900 -0.158 0.000 1.008 270 Y CA -0.486 57.510 58.100 -0.175 0.000 1.129 270 Y CB 1.326 39.644 38.460 -0.236 0.000 1.185 270 Y HN 0.686 nan 8.280 nan 0.000 0.476 271 S N 0.748 116.452 115.700 0.008 0.000 2.540 271 S HA 0.627 5.097 4.470 0.000 0.000 0.275 271 S C 0.071 174.666 174.600 -0.007 0.000 1.123 271 S CA -0.618 57.573 58.200 -0.014 0.000 0.907 271 S CB 1.594 64.778 63.200 -0.026 0.000 1.081 271 S HN 1.412 nan 8.310 nan 0.000 0.476 272 G N 1.784 110.577 108.800 -0.011 0.000 2.333 272 G HA2 -0.152 3.808 3.960 0.000 0.000 0.296 272 G HA3 -0.152 3.808 3.960 0.000 0.000 0.296 272 G C -0.311 174.592 174.900 0.005 0.000 1.059 272 G CA 0.090 45.187 45.100 -0.005 0.000 1.050 272 G HN 0.823 nan 8.290 nan 0.000 0.508 273 I N 1.493 122.065 120.570 0.003 0.000 2.339 273 I HA 0.417 4.587 4.170 0.000 0.000 0.290 273 I C 0.929 177.045 176.117 -0.003 0.000 0.994 273 I CA -0.558 60.750 61.300 0.014 0.000 1.191 273 I CB 1.036 39.050 38.000 0.023 0.000 1.343 273 I HN 0.338 nan 8.210 nan 0.000 0.458 274 T N 5.528 120.086 114.554 0.007 0.000 2.829 274 T HA 0.788 5.138 4.350 0.000 0.000 0.282 274 T C -0.284 174.418 174.700 0.003 0.000 0.990 274 T CA -0.744 61.358 62.100 0.002 0.000 1.028 274 T CB 1.636 70.508 68.868 0.007 0.000 0.951 274 T HN 0.340 nan 8.240 nan 0.000 0.460 275 L N 2.039 123.260 121.223 -0.003 0.000 2.346 275 L HA 0.748 5.088 4.340 0.000 0.000 0.274 275 L C 0.154 177.026 176.870 0.002 0.000 1.007 275 L CA -0.918 53.920 54.840 -0.002 0.000 0.818 275 L CB 2.162 44.215 42.059 -0.010 0.000 1.284 275 L HN 0.751 nan 8.230 nan 0.000 0.424 276 S N 2.002 117.705 115.700 0.005 0.000 2.668 276 S HA 0.364 4.834 4.470 0.000 0.000 0.277 276 S C -0.591 174.012 174.600 0.004 0.000 1.170 276 S CA -0.583 57.620 58.200 0.005 0.000 0.994 276 S CB 0.522 63.726 63.200 0.007 0.000 1.051 276 S HN 0.742 nan 8.310 nan 0.000 0.484 277 N N 2.555 121.256 118.700 0.001 0.000 2.727 277 N HA -0.131 4.609 4.740 0.000 0.000 0.251 277 N C -0.626 174.881 175.510 -0.004 0.000 1.040 277 N CA 0.671 53.719 53.050 -0.003 0.000 0.712 277 N CB -0.988 37.498 38.487 -0.002 0.000 0.912 277 N HN 0.540 nan 8.380 nan 0.000 0.545 278 I N 0.184 120.752 120.570 -0.004 0.000 2.416 278 I HA 0.147 4.317 4.170 0.000 0.000 0.288 278 I C 1.824 177.927 176.117 -0.025 0.000 1.051 278 I CA -0.163 61.133 61.300 -0.005 0.000 1.375 278 I CB 0.782 38.785 38.000 0.004 0.000 1.407 278 I HN 0.225 nan 8.210 nan 0.000 0.516 279 A N 7.195 129.993 122.820 -0.036 0.000 1.898 279 A HA -0.034 4.286 4.320 0.000 0.000 0.214 279 A C 1.969 179.477 177.584 -0.126 0.000 1.183 279 A CA 1.087 53.085 52.037 -0.065 0.000 0.622 279 A CB 0.090 19.057 19.000 -0.054 0.000 0.824 279 A HN 0.748 nan 8.150 nan 0.000 0.444 280 K N -2.802 117.500 120.400 -0.163 0.000 2.266 280 K HA 0.265 4.586 4.320 0.000 0.000 0.209 280 K C -0.844 175.427 176.600 -0.548 0.000 1.065 280 K CA 0.406 56.469 56.287 -0.372 0.000 0.946 280 K CB 0.354 32.653 32.500 -0.336 0.000 1.069 280 K HN 0.375 nan 8.250 nan 0.000 0.472 281 Y N -0.451 119.846 120.300 -0.005 0.000 2.396 281 Y HA 0.263 4.813 4.550 0.000 0.000 0.332 281 Y C 0.879 176.782 175.900 0.004 0.000 1.034 281 Y CA -0.951 57.161 58.100 0.020 0.000 1.057 281 Y CB 1.911 40.409 38.460 0.062 0.000 1.220 281 Y HN 0.145 nan 8.280 nan 0.000 0.440 282 G N 2.736 111.631 108.800 0.158 0.000 2.433 282 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 282 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 282 G C 0.266 175.184 174.900 0.031 0.000 1.186 282 G CA 0.746 45.888 45.100 0.069 0.000 0.779 282 G HN 0.504 nan 8.290 nan 0.000 0.543 283 I N -0.341 120.269 120.570 0.066 0.000 2.499 283 I HA 0.502 4.672 4.170 0.000 0.000 0.288 283 I C -1.395 174.750 176.117 0.047 0.000 1.048 283 I CA -0.777 60.510 61.300 -0.021 0.000 1.062 283 I CB 2.901 40.859 38.000 -0.070 0.000 1.238 283 I HN -0.083 nan 8.210 nan 0.000 0.426 284 V N 8.140 128.025 119.914 -0.050 0.000 2.569 284 V HA 0.597 4.717 4.120 0.000 0.000 0.301 284 V C -1.252 174.770 176.094 -0.120 0.000 1.044 284 V CA -0.209 62.012 62.300 -0.130 0.000 0.874 284 V CB 2.004 33.615 31.823 -0.354 0.000 1.002 284 V HN 0.579 nan 8.190 nan 0.000 0.424 285 I N 7.198 127.706 120.570 -0.104 0.000 2.439 285 I HA 0.590 4.760 4.170 0.000 0.000 0.283 285 I C -0.548 175.502 176.117 -0.112 0.000 1.023 285 I CA -0.220 61.053 61.300 -0.046 0.000 1.100 285 I CB 1.787 39.848 38.000 0.102 0.000 1.238 285 I HN 0.812 nan 8.210 nan 0.000 0.445 286 E N 5.134 125.296 120.200 -0.064 0.000 2.343 286 E HA 0.413 4.763 4.350 0.000 0.000 0.278 286 E C -1.322 175.311 176.600 0.056 0.000 0.910 286 E CA -0.891 55.470 56.400 -0.064 0.000 0.757 286 E CB 1.755 31.400 29.700 -0.092 0.000 1.218 286 E HN 0.471 nan 8.360 nan 0.000 0.435 287 Q N 1.384 121.205 119.800 0.036 0.000 2.206 287 Q HA 0.094 4.434 4.340 0.000 0.000 0.265 287 Q C -0.616 175.429 176.000 0.075 0.000 0.866 287 Q CA -0.041 55.800 55.803 0.063 0.000 1.073 287 Q CB 0.339 29.098 28.738 0.035 0.000 1.165 287 Q HN 0.557 nan 8.270 nan 0.000 0.465 288 D N -1.360 119.107 120.400 0.111 0.000 2.650 288 D HA -0.018 4.622 4.640 0.000 0.000 0.265 288 D C -0.699 175.610 176.300 0.015 0.000 1.339 288 D CA -0.484 53.545 54.000 0.048 0.000 0.816 288 D CB -0.275 40.523 40.800 -0.003 0.000 1.091 288 D HN 0.003 nan 8.370 nan 0.000 0.483 289 Y N 1.662 121.972 120.300 0.017 0.000 2.393 289 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 289 Y C 0.584 176.497 175.900 0.023 0.000 1.029 289 Y CA -0.061 58.053 58.100 0.024 0.000 1.239 289 Y CB 0.997 39.470 38.460 0.023 0.000 1.170 289 Y HN 0.020 nan 8.280 nan 0.000 0.515 290 E N 4.086 124.317 120.200 0.051 0.000 2.244 290 E HA 0.214 4.564 4.350 0.000 0.000 0.260 290 E C -0.667 175.969 176.600 0.059 0.000 0.884 290 E CA -0.532 55.899 56.400 0.052 0.000 0.777 290 E CB 0.497 30.204 29.700 0.012 0.000 1.197 290 E HN 0.728 nan 8.360 nan 0.000 0.416 291 N N 3.257 122.005 118.700 0.081 0.000 2.721 291 N HA -0.231 4.509 4.740 0.000 0.000 0.249 291 N C 0.574 176.151 175.510 0.111 0.000 1.072 291 N CA 1.510 54.608 53.050 0.079 0.000 0.710 291 N CB -1.356 37.162 38.487 0.052 0.000 0.993 291 N HN 0.976 nan 8.380 nan 0.000 0.547 292 G N -2.319 106.594 108.800 0.189 0.000 2.143 292 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 292 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 292 G C -0.130 174.948 174.900 0.297 0.000 0.981 292 G CA 0.535 45.802 45.100 0.279 0.000 0.665 292 G HN 0.606 nan 8.290 nan 0.000 0.528 293 S N 0.732 116.480 115.700 0.080 0.000 2.536 293 S HA 0.682 5.152 4.470 0.000 0.000 0.287 293 S C -2.865 171.428 174.600 -0.510 0.000 1.101 293 S CA -1.100 56.999 58.200 -0.168 0.000 0.950 293 S CB 3.081 66.246 63.200 -0.059 0.000 1.056 293 S HN 0.105 nan 8.310 nan 0.000 0.481 294 P HA 0.156 nan 4.420 nan 0.000 0.271 294 P C 0.819 177.980 177.300 -0.232 0.000 1.216 294 P CA -0.189 62.563 63.100 -0.579 0.000 0.771 294 P CB 0.380 31.856 31.700 -0.373 0.000 0.864 295 T N -0.908 113.555 114.554 -0.152 0.000 3.057 295 T HA 0.206 4.556 4.350 0.000 0.000 0.254 295 T C 1.449 176.131 174.700 -0.029 0.000 1.094 295 T CA 0.735 62.794 62.100 -0.068 0.000 1.088 295 T CB -0.805 68.038 68.868 -0.042 0.000 0.934 295 T HN 0.593 nan 8.240 nan 0.000 0.497 296 G N 0.718 109.512 108.800 -0.010 0.000 2.179 296 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 296 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 296 G C 0.224 175.144 174.900 0.033 0.000 0.977 296 G CA 0.295 45.420 45.100 0.042 0.000 0.641 296 G HN 0.760 nan 8.290 nan 0.000 0.533 297 T N 3.682 118.242 114.554 0.009 0.000 2.864 297 T HA 0.571 4.921 4.350 0.000 0.000 0.310 297 T C -2.458 172.242 174.700 0.001 0.000 1.040 297 T CA -0.786 61.317 62.100 0.005 0.000 0.977 297 T CB 2.961 71.830 68.868 0.002 0.000 0.976 297 T HN 0.207 nan 8.240 nan 0.000 0.459 298 P HA 0.289 nan 4.420 nan 0.000 0.278 298 P C -0.144 177.156 177.300 -0.001 0.000 1.238 298 P CA -0.285 62.812 63.100 -0.004 0.000 0.794 298 P CB 0.817 32.503 31.700 -0.024 0.000 0.955 299 T N -1.468 113.092 114.554 0.009 0.000 2.949 299 T HA 0.357 4.707 4.350 0.000 0.000 0.287 299 T C 0.905 175.611 174.700 0.009 0.000 1.034 299 T CA -0.674 61.431 62.100 0.008 0.000 1.018 299 T CB 0.756 69.632 68.868 0.014 0.000 1.135 299 T HN 0.424 nan 8.240 nan 0.000 0.532 300 N N -0.967 117.737 118.700 0.006 0.000 2.203 300 N HA 0.183 4.924 4.740 0.000 0.000 0.207 300 N C 1.487 177.004 175.510 0.011 0.000 1.130 300 N CA 0.150 53.203 53.050 0.004 0.000 0.861 300 N CB -0.227 38.257 38.487 -0.005 0.000 1.005 300 N HN 0.804 nan 8.380 nan 0.000 0.507 301 G N -0.243 108.566 108.800 0.015 0.000 2.650 301 G HA2 0.107 4.067 3.960 0.000 0.000 0.214 301 G HA3 0.107 4.067 3.960 0.000 0.000 0.214 301 G C -0.012 174.901 174.900 0.021 0.000 1.136 301 G CA 0.232 45.342 45.100 0.016 0.000 0.789 301 G HN 0.190 nan 8.290 nan 0.000 0.536 302 V N 2.875 122.806 119.914 0.028 0.000 2.271 302 V HA 0.251 4.371 4.120 0.000 0.000 0.259 302 V C -2.230 173.892 176.094 0.047 0.000 1.030 302 V CA -1.837 60.483 62.300 0.033 0.000 0.957 302 V CB 1.100 32.942 31.823 0.033 0.000 1.186 302 V HN 0.046 nan 8.190 nan 0.000 0.471 303 P HA 0.193 nan 4.420 nan 0.000 0.265 303 P C -0.399 176.963 177.300 0.104 0.000 1.193 303 P CA 0.327 63.467 63.100 0.067 0.000 0.765 303 P CB 1.222 32.953 31.700 0.052 0.000 0.823 304 I N 3.294 123.968 120.570 0.172 0.000 2.330 304 I HA 0.263 4.433 4.170 0.000 0.000 0.286 304 I C 0.774 177.126 176.117 0.391 0.000 1.025 304 I CA -0.113 61.338 61.300 0.250 0.000 1.197 304 I CB 1.151 39.343 38.000 0.319 0.000 1.358 304 I HN 0.340 nan 8.210 nan 0.000 0.467 305 T N 0.905 115.611 114.554 0.253 0.000 2.906 305 T HA 0.647 4.998 4.350 0.000 0.000 0.295 305 T C 0.590 175.400 174.700 0.183 0.000 1.075 305 T CA -0.355 61.905 62.100 0.266 0.000 1.005 305 T CB 1.871 70.832 68.868 0.156 0.000 1.136 305 T HN 0.913 nan 8.240 nan 0.000 0.498 306 G N 0.651 109.578 108.800 0.212 0.000 2.295 306 G HA2 -0.146 3.814 3.960 0.000 0.000 0.287 306 G HA3 -0.146 3.814 3.960 0.000 0.000 0.287 306 G C -0.297 174.632 174.900 0.049 0.000 1.055 306 G CA 0.217 45.391 45.100 0.124 0.000 0.922 306 G HN 1.137 nan 8.290 nan 0.000 0.503 307 L N 1.205 122.418 121.223 -0.017 0.000 2.264 307 L HA 0.758 5.098 4.340 0.000 0.000 0.289 307 L C 0.251 177.077 176.870 -0.074 0.000 1.044 307 L CA -0.176 54.525 54.840 -0.231 0.000 0.807 307 L CB 1.503 43.068 42.059 -0.825 0.000 1.192 307 L HN 0.095 nan 8.230 nan 0.000 0.425 308 T N 6.318 120.843 114.554 -0.047 0.000 2.786 308 T HA 0.592 4.942 4.350 0.000 0.000 0.283 308 T C -0.701 173.930 174.700 -0.115 0.000 0.992 308 T CA -0.290 61.811 62.100 0.002 0.000 0.954 308 T CB 0.983 69.859 68.868 0.014 0.000 0.934 308 T HN 0.292 nan 8.240 nan 0.000 0.440 309 L N 2.828 123.901 121.223 -0.250 0.000 2.313 309 L HA 0.700 5.040 4.340 0.000 0.000 0.283 309 L C 0.112 176.865 176.870 -0.195 0.000 1.013 309 L CA -0.138 54.456 54.840 -0.411 0.000 0.816 309 L CB 1.964 43.377 42.059 -1.077 0.000 1.236 309 L HN 0.631 nan 8.230 nan 0.000 0.419 310 S N 3.271 118.897 115.700 -0.124 0.000 2.614 310 S HA 0.527 4.997 4.470 0.000 0.000 0.288 310 S C -0.788 173.781 174.600 -0.052 0.000 1.137 310 S CA -0.682 57.485 58.200 -0.055 0.000 0.992 310 S CB 0.406 63.594 63.200 -0.020 0.000 1.026 310 S HN 0.569 nan 8.310 nan 0.000 0.486 311 K N 2.997 123.375 120.400 -0.036 0.000 3.393 311 K HA -0.113 4.207 4.320 0.000 0.000 0.272 311 K C -0.693 175.881 176.600 -0.044 0.000 1.004 311 K CA 0.536 56.807 56.287 -0.026 0.000 0.764 311 K CB -1.343 31.150 32.500 -0.012 0.000 1.373 311 K HN 0.518 nan 8.250 nan 0.000 0.458 312 I N 1.921 122.447 120.570 -0.074 0.000 2.328 312 I HA 0.182 4.352 4.170 0.000 0.000 0.287 312 I C 0.884 176.966 176.117 -0.058 0.000 1.012 312 I CA -0.056 61.189 61.300 -0.092 0.000 1.195 312 I CB 0.767 38.652 38.000 -0.192 0.000 1.350 312 I HN 0.306 nan 8.210 nan 0.000 0.464 313 T N 1.821 116.354 114.554 -0.034 0.000 2.909 313 T HA 0.946 5.296 4.350 0.000 0.000 0.299 313 T C -0.097 174.598 174.700 -0.010 0.000 1.073 313 T CA -0.492 61.600 62.100 -0.014 0.000 0.999 313 T CB 2.822 71.687 68.868 -0.005 0.000 1.098 313 T HN 1.040 nan 8.240 nan 0.000 0.477 314 G N 1.037 109.836 108.800 -0.001 0.000 2.320 314 G HA2 0.427 4.387 3.960 0.000 0.000 0.274 314 G HA3 0.427 4.387 3.960 0.000 0.000 0.274 314 G C -0.834 174.069 174.900 0.005 0.000 1.324 314 G CA -0.272 44.829 45.100 0.002 0.000 0.957 314 G HN 1.789 nan 8.290 nan 0.000 0.481 315 S N -1.134 114.568 115.700 0.005 0.000 2.472 315 S HA 0.811 5.281 4.470 0.000 0.000 0.303 315 S C -0.507 174.095 174.600 0.004 0.000 1.099 315 S CA -0.604 57.599 58.200 0.005 0.000 1.077 315 S CB 1.966 65.168 63.200 0.004 0.000 1.031 315 S HN 1.393 nan 8.310 nan 0.000 0.487 316 V N 2.189 122.106 119.914 0.004 0.000 2.581 316 V HA 0.771 4.891 4.120 0.000 0.000 0.303 316 V C 0.792 176.879 176.094 -0.011 0.000 1.041 316 V CA -0.786 61.513 62.300 -0.002 0.000 0.907 316 V CB 1.529 33.356 31.823 0.007 0.000 0.994 316 V HN 1.248 nan 8.190 nan 0.000 0.442 317 A N 2.672 125.478 122.820 -0.023 0.000 2.466 317 A HA 0.310 4.630 4.320 0.000 0.000 0.238 317 A C 1.566 179.132 177.584 -0.031 0.000 1.074 317 A CA 0.516 52.537 52.037 -0.027 0.000 0.774 317 A CB 0.144 19.123 19.000 -0.036 0.000 1.015 317 A HN 1.331 nan 8.150 nan 0.000 0.498 318 S N 0.556 116.240 115.700 -0.026 0.000 2.419 318 S HA -0.162 4.308 4.470 0.000 0.000 0.233 318 S C 1.515 176.093 174.600 -0.037 0.000 1.016 318 S CA 1.483 59.668 58.200 -0.025 0.000 0.974 318 S CB -0.632 62.557 63.200 -0.019 0.000 0.786 318 S HN 1.307 nan 8.310 nan 0.000 0.492 319 S N 0.695 116.366 115.700 -0.048 0.000 2.558 319 S HA 0.408 4.878 4.470 0.000 0.000 0.217 319 S C 1.049 175.590 174.600 -0.098 0.000 0.975 319 S CA -0.108 58.053 58.200 -0.065 0.000 0.912 319 S CB -0.357 62.806 63.200 -0.061 0.000 0.776 319 S HN 0.674 nan 8.310 nan 0.000 0.526 320 G N 0.431 109.171 108.800 -0.101 0.000 2.532 320 G HA2 0.555 4.516 3.960 0.000 0.000 0.291 320 G HA3 0.555 4.516 3.960 0.000 0.000 0.291 320 G C -1.029 173.800 174.900 -0.119 0.000 1.349 320 G CA -0.568 44.440 45.100 -0.153 0.000 1.038 320 G HN 0.227 nan 8.290 nan 0.000 0.518 321 T N 0.586 115.062 114.554 -0.131 0.000 2.824 321 T HA 0.248 4.598 4.350 0.000 0.000 0.282 321 T C 0.933 175.698 174.700 0.109 0.000 0.993 321 T CA -0.621 61.479 62.100 -0.000 0.000 0.967 321 T CB 1.701 70.591 68.868 0.037 0.000 0.960 321 T HN 0.383 nan 8.240 nan 0.000 0.441 322 N N 1.556 120.321 118.700 0.109 0.000 2.025 322 N HA -0.043 4.697 4.740 0.000 0.000 0.194 322 N C 0.390 176.009 175.510 0.183 0.000 1.044 322 N CA 1.073 54.195 53.050 0.120 0.000 0.851 322 N CB 0.087 38.634 38.487 0.100 0.000 1.036 322 N HN 0.374 nan 8.380 nan 0.000 0.422 323 V N 0.061 120.111 119.914 0.227 0.000 2.733 323 V HA 0.264 4.384 4.120 0.000 0.000 0.306 323 V C -1.571 174.717 176.094 0.323 0.000 1.084 323 V CA -0.904 61.556 62.300 0.267 0.000 0.905 323 V CB 2.302 34.292 31.823 0.278 0.000 1.010 323 V HN 0.155 nan 8.190 nan 0.000 0.424 324 Y N 5.612 125.967 120.300 0.092 0.000 2.329 324 Y HA 0.729 5.279 4.550 0.000 0.000 0.328 324 Y C -0.904 174.993 175.900 -0.004 0.000 0.992 324 Y CA -1.531 56.569 58.100 -0.000 0.000 1.151 324 Y CB 1.582 39.924 38.460 -0.195 0.000 1.150 324 Y HN 0.585 nan 8.280 nan 0.000 0.450 325 I N 7.982 128.457 120.570 -0.158 0.000 2.411 325 I HA 0.297 4.467 4.170 0.000 0.000 0.284 325 I C -1.221 174.678 176.117 -0.363 0.000 1.012 325 I CA -0.773 60.421 61.300 -0.176 0.000 1.119 325 I CB 1.670 39.672 38.000 0.003 0.000 1.261 325 I HN 0.496 nan 8.210 nan 0.000 0.448 326 L N 7.817 128.758 121.223 -0.471 0.000 2.435 326 L HA 0.486 4.826 4.340 0.000 0.000 0.253 326 L C -0.695 176.073 176.870 -0.170 0.000 1.087 326 L CA 0.086 54.705 54.840 -0.370 0.000 0.950 326 L CB 0.385 42.133 42.059 -0.519 0.000 1.304 326 L HN 0.589 nan 8.230 nan 0.000 0.453 327 c N 2.941 121.464 118.600 -0.128 0.000 2.365 327 c HA 0.836 5.406 4.570 0.000 0.000 0.351 327 c C 1.070 175.111 174.090 -0.082 0.000 1.240 327 c CA -0.718 55.557 56.329 -0.090 0.000 2.062 327 c CB 0.732 43.156 42.510 -0.144 0.000 2.387 327 c HN 0.859 nan 8.230 nan 0.000 0.537 328 A N 2.334 125.121 122.820 -0.054 0.000 2.332 328 A HA 0.503 4.823 4.320 0.000 0.000 0.258 328 A C 0.505 178.051 177.584 -0.064 0.000 1.087 328 A CA 0.012 52.021 52.037 -0.047 0.000 0.802 328 A CB 0.228 19.213 19.000 -0.025 0.000 1.042 328 A HN 0.968 nan 8.150 nan 0.000 0.489 329 S N 0.315 115.980 115.700 -0.058 0.000 2.544 329 S HA 0.371 4.841 4.470 0.000 0.000 0.290 329 S C 1.495 176.058 174.600 -0.062 0.000 1.276 329 S CA 1.072 59.233 58.200 -0.066 0.000 1.075 329 S CB -0.534 62.635 63.200 -0.052 0.000 0.849 329 S HN 2.483 nan 8.310 nan 0.000 0.494 330 G N 3.392 112.144 108.800 -0.080 0.000 2.189 330 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 330 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 330 G C 0.757 175.622 174.900 -0.059 0.000 0.975 330 G CA 0.352 45.410 45.100 -0.069 0.000 0.644 330 G HN 1.542 nan 8.290 nan 0.000 0.537 331 A N -1.238 121.547 122.820 -0.060 0.000 2.275 331 A HA 0.562 4.882 4.320 0.000 0.000 0.212 331 A C 0.910 178.491 177.584 -0.005 0.000 1.201 331 A CA 1.250 53.273 52.037 -0.023 0.000 0.843 331 A CB 0.115 19.109 19.000 -0.011 0.000 0.873 331 A HN 0.972 nan 8.150 nan 0.000 0.492 332 c N 0.288 118.835 118.600 -0.087 0.000 2.481 332 c HA 0.758 5.328 4.570 0.000 0.000 0.324 332 c C 0.016 173.925 174.090 -0.302 0.000 1.170 332 c CA -0.374 55.880 56.329 -0.125 0.000 1.361 332 c CB 0.805 43.114 42.510 -0.335 0.000 1.977 332 c HN 0.582 nan 8.230 nan 0.000 0.459 333 S N 1.590 117.199 115.700 -0.152 0.000 2.588 333 S HA 0.717 5.187 4.470 0.000 0.000 0.269 333 S C -0.777 173.872 174.600 0.081 0.000 1.157 333 S CA -0.559 57.550 58.200 -0.151 0.000 0.824 333 S CB 1.003 64.161 63.200 -0.069 0.000 1.126 333 S HN 1.267 nan 8.310 nan 0.000 0.464 334 N N 0.075 118.816 118.700 0.069 0.000 2.641 334 N HA -0.125 4.615 4.740 0.000 0.000 0.267 334 N C -1.620 174.145 175.510 0.425 0.000 1.087 334 N CA 0.857 54.017 53.050 0.183 0.000 0.731 334 N CB -1.372 37.203 38.487 0.147 0.000 0.886 334 N HN 0.594 nan 8.380 nan 0.000 0.547 335 W N 1.165 122.487 121.300 0.037 0.000 2.647 335 W HA 0.630 5.290 4.660 -0.000 0.000 0.353 335 W C 0.562 177.152 176.519 0.117 0.000 1.080 335 W CA -0.847 56.559 57.345 0.101 0.000 1.208 335 W CB 1.000 30.496 29.460 0.060 0.000 1.396 335 W HN 0.229 nan 8.180 nan 0.000 0.573 336 K N 1.980 122.651 120.400 0.452 0.000 2.637 336 K HA 0.333 4.653 4.320 0.000 0.000 0.248 336 K C -1.851 175.046 176.600 0.495 0.000 0.971 336 K CA -0.409 56.088 56.287 0.351 0.000 0.858 336 K CB 0.968 33.592 32.500 0.206 0.000 1.170 336 K HN 0.347 nan 8.250 nan 0.000 0.443 337 W N 2.340 123.697 121.300 0.095 0.000 2.532 337 W HA 0.433 5.093 4.660 -0.000 0.000 0.321 337 W C -0.323 176.225 176.519 0.048 0.000 1.037 337 W CA -0.508 56.875 57.345 0.063 0.000 1.220 337 W CB 1.881 31.390 29.460 0.082 0.000 1.361 337 W HN 0.561 nan 8.180 nan 0.000 0.468 338 S N 0.231 116.049 115.700 0.196 0.000 2.564 338 S HA 0.659 5.129 4.470 0.000 0.000 0.274 338 S C 0.277 174.920 174.600 0.073 0.000 1.124 338 S CA -0.351 57.926 58.200 0.128 0.000 0.869 338 S CB 1.697 64.953 63.200 0.093 0.000 1.105 338 S HN 1.525 nan 8.310 nan 0.000 0.472 339 G N 0.378 109.218 108.800 0.066 0.000 2.258 339 G HA2 -0.200 3.760 3.960 0.000 0.000 0.274 339 G HA3 -0.200 3.760 3.960 0.000 0.000 0.274 339 G C -0.050 174.865 174.900 0.026 0.000 1.021 339 G CA 0.198 45.322 45.100 0.039 0.000 0.798 339 G HN 1.332 nan 8.290 nan 0.000 0.507 340 V N 0.490 120.437 119.914 0.055 0.000 2.408 340 V HA 0.621 4.741 4.120 0.000 0.000 0.267 340 V C 0.635 176.765 176.094 0.060 0.000 1.047 340 V CA 0.589 62.910 62.300 0.036 0.000 0.937 340 V CB 1.666 33.539 31.823 0.083 0.000 0.999 340 V HN 0.503 nan 8.190 nan 0.000 0.472 341 S N 4.900 120.619 115.700 0.031 0.000 2.524 341 S HA 0.506 4.976 4.470 0.000 0.000 0.227 341 S C -0.895 173.722 174.600 0.027 0.000 1.304 341 S CA -0.394 57.829 58.200 0.038 0.000 1.185 341 S CB 0.775 63.992 63.200 0.030 0.000 1.104 341 S HN 0.426 nan 8.310 nan 0.000 0.475 342 V N 5.036 124.975 119.914 0.041 0.000 2.334 342 V HA 0.682 4.802 4.120 0.000 0.000 0.281 342 V C 0.340 176.460 176.094 0.043 0.000 1.016 342 V CA -0.362 61.959 62.300 0.035 0.000 0.832 342 V CB 1.263 33.111 31.823 0.041 0.000 0.999 342 V HN 0.896 nan 8.190 nan 0.000 0.439 343 T N 0.700 115.273 114.554 0.031 0.000 2.883 343 T HA 0.811 5.162 4.350 0.000 0.000 0.296 343 T C 0.606 175.317 174.700 0.020 0.000 1.117 343 T CA 0.150 62.268 62.100 0.029 0.000 1.006 343 T CB 2.131 71.014 68.868 0.025 0.000 1.191 343 T HN 1.426 nan 8.240 nan 0.000 0.508 344 G N -0.193 108.617 108.800 0.016 0.000 2.307 344 G HA2 0.106 4.066 3.960 0.000 0.000 0.210 344 G HA3 0.106 4.066 3.960 0.000 0.000 0.210 344 G C 0.507 175.409 174.900 0.003 0.000 1.005 344 G CA 0.161 45.266 45.100 0.008 0.000 0.634 344 G HN 1.337 nan 8.290 nan 0.000 0.496 345 G N -0.021 108.783 108.800 0.007 0.000 2.583 345 G HA2 0.590 4.550 3.960 0.000 0.000 0.280 345 G HA3 0.590 4.550 3.960 0.000 0.000 0.280 345 G C -0.104 174.799 174.900 0.004 0.000 1.376 345 G CA -0.463 44.635 45.100 -0.003 0.000 1.043 345 G HN 0.396 nan 8.290 nan 0.000 0.538 346 K N 0.085 120.483 120.400 -0.004 0.000 2.202 346 K HA 0.200 4.520 4.320 0.000 0.000 0.264 346 K C -0.051 176.567 176.600 0.030 0.000 1.010 346 K CA -0.254 56.035 56.287 0.004 0.000 0.940 346 K CB 1.214 33.705 32.500 -0.015 0.000 0.983 346 K HN 0.332 nan 8.250 nan 0.000 0.475 347 K N 1.842 122.261 120.400 0.033 0.000 2.285 347 K HA 0.033 4.353 4.320 0.000 0.000 0.286 347 K C -0.234 176.397 176.600 0.052 0.000 1.072 347 K CA -0.080 56.238 56.287 0.051 0.000 0.913 347 K CB 0.958 33.483 32.500 0.042 0.000 1.067 347 K HN 0.512 nan 8.250 nan 0.000 0.479 348 S N 2.413 118.163 115.700 0.084 0.000 2.560 348 S HA -0.022 4.448 4.470 0.000 0.000 0.284 348 S C 0.993 175.638 174.600 0.074 0.000 1.327 348 S CA -0.006 58.246 58.200 0.087 0.000 1.055 348 S CB 0.534 63.839 63.200 0.175 0.000 0.868 348 S HN 0.737 nan 8.310 nan 0.000 0.506 349 T N 1.620 116.205 114.554 0.052 0.000 3.105 349 T HA 0.362 4.712 4.350 0.000 0.000 0.253 349 T C 0.681 175.419 174.700 0.064 0.000 1.047 349 T CA -0.335 61.793 62.100 0.046 0.000 0.944 349 T CB 0.056 68.938 68.868 0.024 0.000 1.016 349 T HN 0.504 nan 8.240 nan 0.000 0.544 350 K N 0.601 121.069 120.400 0.114 0.000 2.387 350 K HA 0.314 4.634 4.320 0.000 0.000 0.203 350 K C 0.102 176.847 176.600 0.242 0.000 1.030 350 K CA -0.257 56.131 56.287 0.168 0.000 1.099 350 K CB 0.060 32.662 32.500 0.170 0.000 0.863 350 K HN 0.405 nan 8.250 nan 0.000 0.529 351 c N 2.414 121.121 118.600 0.179 0.000 2.652 351 c HA 0.339 4.909 4.570 0.000 0.000 0.412 351 c C 1.034 175.125 174.090 0.002 0.000 1.294 351 c CA -0.462 55.917 56.329 0.084 0.000 2.127 351 c CB 0.189 42.732 42.510 0.055 0.000 2.691 351 c HN 0.457 nan 8.230 nan 0.000 0.615 352 S N 2.167 117.828 115.700 -0.065 0.000 2.548 352 S HA 0.477 4.947 4.470 0.000 0.000 0.276 352 S C -0.512 174.009 174.600 -0.132 0.000 1.129 352 S CA -0.613 57.540 58.200 -0.079 0.000 0.931 352 S CB 0.889 64.055 63.200 -0.058 0.000 1.068 352 S HN 0.849 nan 8.310 nan 0.000 0.480 353 N N 0.818 119.434 118.700 -0.139 0.000 2.740 353 N HA -0.133 4.607 4.740 0.000 0.000 0.248 353 N C -0.552 174.783 175.510 -0.291 0.000 1.062 353 N CA 0.743 53.683 53.050 -0.184 0.000 0.704 353 N CB -1.354 37.039 38.487 -0.157 0.000 0.968 353 N HN 0.831 nan 8.380 nan 0.000 0.547 354 I N 1.207 121.596 120.570 -0.302 0.000 2.668 354 I HA 0.009 4.179 4.170 0.000 0.000 0.285 354 I C -1.426 174.397 176.117 -0.491 0.000 1.168 354 I CA -1.019 60.012 61.300 -0.448 0.000 1.424 354 I CB 0.070 37.865 38.000 -0.341 0.000 1.377 354 I HN -0.133 nan 8.210 nan 0.000 0.560 355 P HA -0.014 nan 4.420 nan 0.000 0.262 355 P C -0.414 176.678 177.300 -0.347 0.000 1.182 355 P CA -0.101 62.654 63.100 -0.576 0.000 0.761 355 P CB 0.311 31.499 31.700 -0.852 0.000 0.795 356 S N 2.034 117.593 115.700 -0.234 0.000 2.572 356 S HA 0.355 4.825 4.470 0.000 0.000 0.279 356 S C 1.311 175.843 174.600 -0.113 0.000 1.341 356 S CA 0.036 58.144 58.200 -0.154 0.000 1.043 356 S CB -0.006 63.124 63.200 -0.116 0.000 0.887 356 S HN 0.962 nan 8.310 nan 0.000 0.516 357 G N 1.298 110.048 108.800 -0.083 0.000 2.258 357 G HA2 -0.324 3.636 3.960 0.000 0.000 0.274 357 G HA3 -0.324 3.636 3.960 0.000 0.000 0.274 357 G C 0.746 175.633 174.900 -0.021 0.000 1.021 357 G CA 0.745 45.819 45.100 -0.043 0.000 0.798 357 G HN 1.651 nan 8.290 nan 0.000 0.507 358 S N -1.779 113.892 115.700 -0.048 0.000 2.492 358 S HA 0.414 4.884 4.470 0.000 0.000 0.218 358 S C 2.297 176.916 174.600 0.031 0.000 1.016 358 S CA 1.331 59.535 58.200 0.007 0.000 0.916 358 S CB 0.317 63.493 63.200 -0.040 0.000 0.791 358 S HN 2.267 nan 8.310 nan 0.000 0.513 359 G N 1.286 110.074 108.800 -0.021 0.000 2.179 359 G HA2 -0.156 3.804 3.960 0.000 0.000 0.260 359 G HA3 -0.156 3.804 3.960 0.000 0.000 0.260 359 G C 0.298 175.180 174.900 -0.030 0.000 0.977 359 G CA 0.057 45.172 45.100 0.024 0.000 0.641 359 G HN 1.329 nan 8.290 nan 0.000 0.533 360 A N -0.120 122.511 122.820 -0.315 0.000 2.425 360 A HA 0.909 5.229 4.320 0.000 0.000 0.249 360 A C 0.603 177.923 177.584 -0.441 0.000 1.084 360 A CA 1.212 52.748 52.037 -0.835 0.000 0.781 360 A CB 0.786 18.830 19.000 -1.595 0.000 1.019 360 A HN 2.245 nan 8.150 nan 0.000 0.490 361 A N 1.286 123.925 122.820 -0.302 0.000 2.589 361 A HA 0.586 4.906 4.320 0.000 0.000 0.296 361 A C -0.319 177.270 177.584 0.008 0.000 1.062 361 A CA -0.468 51.508 52.037 -0.101 0.000 0.686 361 A CB 0.471 19.465 19.000 -0.009 0.000 1.282 361 A HN 1.048 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.614 118.600 0.024 0.000 2.653 362 c HA 0.000 4.570 4.570 0.000 0.000 0.325 362 c CA 0.000 56.385 56.329 0.093 0.000 1.963 362 c CB 0.000 42.568 42.510 0.097 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568