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 3ly1_1_B DATA FIRST_RESID 49 DATA SEQUENCE AFTAPSTDNP IRINFNENPL GXSPKAQAAA RDAVVKANRY AKNEILXLGN DATA SEQUENCE KLAAHHQVEA PSILLTAGSS EGIRAAIEAY ASLEAQLVIP ELTYGDGEHF DATA SEQUENCE AKIAGXKVTK VKXLDNWAFD IEGLKAAVAA YSGPSIVYLV NPNNPTGTIT DATA SEQUENCE PADVIEPWIA SKPANTXFIV DEAYAEFVND PRFRSISPXI TQGAENIILL DATA SEQUENCE KTFSKIHAXA GXRVGYAVAH PTVIALXGRY VAGEKINFSG VDAALASXND DATA SEQUENCE SAFITYSKKS NDVSRQILLK ALEDLKLPYL PSEGNFVFHQ LVVPLKDYQT DATA SEQUENCE HXADAGVLIG RAFPPADNWC RISLGTPQEX QWVADTXREF RKKSWI 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.666 177.584 0.136 0.000 1.274 49 A CA 0.000 52.098 52.037 0.102 0.000 0.836 49 A CB 0.000 19.049 19.000 0.082 0.000 0.831 50 F N 0.744 120.699 119.950 0.007 0.000 2.422 50 F HA 0.739 5.267 4.527 0.000 0.000 0.333 50 F C 0.211 175.989 175.800 -0.037 0.000 1.095 50 F CA 0.184 58.174 58.000 -0.018 0.000 1.038 50 F CB 1.928 40.921 39.000 -0.011 0.000 1.156 50 F HN 0.715 nan 8.300 nan 0.000 0.483 51 T N 4.710 118.678 114.554 -0.975 0.000 2.829 51 T HA 0.680 5.030 4.350 0.000 0.000 0.280 51 T C -0.439 173.462 174.700 -1.332 0.000 0.999 51 T CA -0.489 61.095 62.100 -0.860 0.000 0.983 51 T CB 0.820 69.435 68.868 -0.421 0.000 0.968 51 T HN 1.036 nan 8.240 nan 0.000 0.446 52 A N 6.539 128.861 122.820 -0.829 0.000 2.565 52 A HA 0.434 4.754 4.320 0.000 0.000 0.237 52 A C -1.987 175.235 177.584 -0.603 0.000 1.053 52 A CA -0.610 51.026 52.037 -0.669 0.000 0.755 52 A CB -0.455 18.471 19.000 -0.123 0.000 0.980 52 A HN 0.727 nan 8.150 nan 0.000 0.506 53 P HA 0.389 nan 4.420 nan 0.000 0.278 53 P C -0.309 176.861 177.300 -0.216 0.000 1.258 53 P CA -0.211 62.620 63.100 -0.448 0.000 0.811 53 P CB 1.410 32.810 31.700 -0.500 0.000 1.063 54 S N -1.841 113.784 115.700 -0.125 0.000 2.740 54 S HA 0.390 4.860 4.470 0.000 0.000 0.300 54 S C 1.254 175.842 174.600 -0.020 0.000 1.147 54 S CA 0.097 58.276 58.200 -0.036 0.000 0.871 54 S CB 0.443 63.625 63.200 -0.029 0.000 1.173 54 S HN 0.548 nan 8.310 nan 0.000 0.510 55 T N -3.259 111.301 114.554 0.011 0.000 2.788 55 T HA -0.015 4.335 4.350 0.000 0.000 0.268 55 T C 1.619 176.317 174.700 -0.003 0.000 1.044 55 T CA 1.946 64.052 62.100 0.010 0.000 1.139 55 T CB -1.776 67.105 68.868 0.022 0.000 0.867 55 T HN 0.872 nan 8.240 nan 0.000 0.454 56 D N 1.207 121.603 120.400 -0.008 0.000 2.269 56 D HA 0.033 4.673 4.640 0.000 0.000 0.208 56 D C 1.308 177.594 176.300 -0.023 0.000 0.963 56 D CA 0.788 54.781 54.000 -0.012 0.000 0.864 56 D CB -0.518 40.275 40.800 -0.011 0.000 0.936 56 D HN 0.561 nan 8.370 nan 0.000 0.505 57 N N 0.021 118.696 118.700 -0.042 0.000 2.733 57 N HA 0.228 4.969 4.740 0.000 0.000 0.271 57 N C -3.022 172.435 175.510 -0.087 0.000 1.720 57 N CA -1.661 51.352 53.050 -0.062 0.000 0.803 57 N CB 1.695 40.133 38.487 -0.082 0.000 1.208 57 N HN 0.108 nan 8.380 nan 0.000 0.498 58 P HA 0.242 nan 4.420 nan 0.000 0.276 58 P C 0.061 177.321 177.300 -0.067 0.000 1.244 58 P CA -0.332 62.730 63.100 -0.065 0.000 0.801 58 P CB 1.496 33.178 31.700 -0.029 0.000 1.006 59 I N 2.092 122.619 120.570 -0.072 0.000 2.517 59 I HA 0.069 4.239 4.170 0.000 0.000 0.285 59 I C 1.209 177.323 176.117 -0.005 0.000 1.106 59 I CA 0.272 61.560 61.300 -0.020 0.000 1.402 59 I CB -0.036 37.973 38.000 0.016 0.000 1.399 59 I HN 0.106 nan 8.210 nan 0.000 0.535 60 R N 7.913 128.417 120.500 0.007 0.000 2.233 60 R HA 0.400 4.740 4.340 0.000 0.000 0.334 60 R C 0.019 176.317 176.300 -0.004 0.000 1.037 60 R CA -0.208 55.887 56.100 -0.008 0.000 0.920 60 R CB 0.503 30.820 30.300 0.029 0.000 1.137 60 R HN 0.662 nan 8.270 nan 0.000 0.492 61 I N -0.155 120.392 120.570 -0.040 0.000 3.083 61 I HA 0.263 4.433 4.170 0.000 0.000 0.336 61 I C 0.073 176.146 176.117 -0.073 0.000 1.497 61 I CA -0.629 60.660 61.300 -0.018 0.000 0.936 61 I CB 0.335 38.346 38.000 0.020 0.000 1.671 61 I HN 0.355 nan 8.210 nan 0.000 0.535 62 N N 0.773 119.346 118.700 -0.212 0.000 2.348 62 N HA 0.092 4.832 4.740 0.000 0.000 0.183 62 N C 0.480 175.714 175.510 -0.460 0.000 1.094 62 N CA 0.305 53.089 53.050 -0.443 0.000 0.885 62 N CB -0.044 37.956 38.487 -0.811 0.000 1.065 62 N HN 0.403 nan 8.380 nan 0.000 0.472 63 F N 0.462 120.457 119.950 0.075 0.000 2.775 63 F HA 0.424 4.951 4.527 0.000 0.000 0.313 63 F C -0.003 175.848 175.800 0.085 0.000 1.121 63 F CA -1.084 56.965 58.000 0.082 0.000 1.206 63 F CB -0.308 38.743 39.000 0.085 0.000 1.052 63 F HN -0.234 nan 8.300 nan 0.000 0.524 64 N N 0.924 119.737 118.700 0.188 0.000 2.725 64 N HA -0.239 4.502 4.740 0.000 0.000 0.249 64 N C -0.320 175.344 175.510 0.258 0.000 1.103 64 N CA 0.790 53.957 53.050 0.196 0.000 0.707 64 N CB -1.442 37.152 38.487 0.178 0.000 1.043 64 N HN 0.492 nan 8.380 nan 0.000 0.553 65 E N 0.419 120.757 120.200 0.230 0.000 2.366 65 E HA 0.155 4.505 4.350 0.000 0.000 0.266 65 E C 0.593 177.308 176.600 0.190 0.000 1.051 65 E CA -0.633 55.897 56.400 0.217 0.000 0.884 65 E CB 0.564 30.389 29.700 0.208 0.000 1.006 65 E HN 0.117 nan 8.360 nan 0.000 0.417 66 N N 3.455 122.283 118.700 0.214 0.000 2.468 66 N HA -0.008 4.732 4.740 0.000 0.000 0.265 66 N C -1.608 174.001 175.510 0.166 0.000 1.199 66 N CA -1.152 52.021 53.050 0.205 0.000 0.928 66 N CB 0.837 39.485 38.487 0.269 0.000 1.059 66 N HN 0.336 nan 8.380 nan 0.000 0.467 67 P HA 0.031 nan 4.420 nan 0.000 0.236 67 P C 0.208 177.586 177.300 0.130 0.000 1.177 67 P CA 0.491 63.658 63.100 0.111 0.000 0.773 67 P CB 0.484 32.229 31.700 0.075 0.000 0.878 68 L N 0.031 121.348 121.223 0.158 0.000 2.371 68 L HA 0.393 4.733 4.340 0.000 0.000 0.272 68 L C 1.561 178.580 176.870 0.248 0.000 1.124 68 L CA -0.795 54.178 54.840 0.222 0.000 0.816 68 L CB 0.316 42.539 42.059 0.274 0.000 1.129 68 L HN -0.063 nan 8.230 nan 0.000 0.448 72 P HA 0.065 nan 4.420 nan 0.000 0.218 72 P C 1.767 179.031 177.300 -0.061 0.000 1.149 72 P CA 2.199 65.252 63.100 -0.078 0.000 0.817 72 P CB -0.103 31.581 31.700 -0.027 0.000 0.785 73 K N 0.231 120.598 120.400 -0.055 0.000 2.057 73 K HA -0.030 4.290 4.320 0.000 0.000 0.207 73 K C 2.261 178.838 176.600 -0.039 0.000 1.049 73 K CA 1.820 58.089 56.287 -0.031 0.000 0.931 73 K CB -1.780 30.716 32.500 -0.006 0.000 0.714 73 K HN 0.185 nan 8.250 nan 0.000 0.440 74 A N 1.047 123.828 122.820 -0.065 0.000 1.902 74 A HA -0.219 4.101 4.320 0.000 0.000 0.217 74 A C 2.395 179.949 177.584 -0.050 0.000 1.181 74 A CA 1.739 53.744 52.037 -0.053 0.000 0.623 74 A CB -0.346 18.615 19.000 -0.066 0.000 0.818 74 A HN 0.693 nan 8.150 nan 0.000 0.443 75 Q N -0.663 119.098 119.800 -0.065 0.000 2.084 75 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 75 Q C 2.455 178.436 176.000 -0.032 0.000 0.978 75 Q CA 1.358 57.136 55.803 -0.043 0.000 0.844 75 Q CB -0.385 28.328 28.738 -0.041 0.000 0.898 75 Q HN 0.685 nan 8.270 nan 0.000 0.426 76 A N 1.230 124.030 122.820 -0.032 0.000 1.902 76 A HA -0.130 4.191 4.320 0.000 0.000 0.217 76 A C 2.316 179.883 177.584 -0.028 0.000 1.181 76 A CA 1.634 53.655 52.037 -0.027 0.000 0.623 76 A CB -0.737 18.250 19.000 -0.022 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 A N -0.114 122.691 122.820 -0.025 0.000 1.877 77 A HA 0.160 4.480 4.320 0.000 0.000 0.216 77 A C 2.528 180.098 177.584 -0.023 0.000 1.186 77 A CA 2.148 54.173 52.037 -0.020 0.000 0.620 77 A CB -1.078 17.915 19.000 -0.012 0.000 0.822 77 A HN 1.063 nan 8.150 nan 0.000 0.443 78 A N -0.284 122.523 122.820 -0.021 0.000 1.877 78 A HA -0.181 4.140 4.320 0.000 0.000 0.216 78 A C 2.284 179.851 177.584 -0.029 0.000 1.186 78 A CA 1.605 53.632 52.037 -0.016 0.000 0.620 78 A CB -0.476 18.517 19.000 -0.013 0.000 0.822 78 A HN 0.539 nan 8.150 nan 0.000 0.443 79 R N -0.675 119.805 120.500 -0.033 0.000 2.090 79 R HA -0.092 4.248 4.340 0.000 0.000 0.228 79 R C 1.444 177.708 176.300 -0.060 0.000 1.110 79 R CA 1.354 57.430 56.100 -0.039 0.000 0.973 79 R CB -0.385 29.896 30.300 -0.031 0.000 0.869 79 R HN 0.436 nan 8.270 nan 0.000 0.440 80 D N 0.631 120.993 120.400 -0.064 0.000 2.219 80 D HA -0.081 4.559 4.640 0.000 0.000 0.205 80 D C 1.561 177.774 176.300 -0.146 0.000 0.970 80 D CA 1.085 55.033 54.000 -0.086 0.000 0.851 80 D CB -0.055 40.703 40.800 -0.070 0.000 0.943 80 D HN 0.219 nan 8.370 nan 0.000 0.488 81 A N 0.145 122.870 122.820 -0.159 0.000 2.119 81 A HA -0.049 4.271 4.320 0.000 0.000 0.217 81 A C 2.332 179.728 177.584 -0.313 0.000 1.153 81 A CA 0.480 52.335 52.037 -0.303 0.000 0.692 81 A CB -0.313 18.595 19.000 -0.153 0.000 0.799 81 A HN 0.121 nan 8.150 nan 0.000 0.458 82 V N -0.841 118.971 119.914 -0.170 0.000 2.295 82 V HA -0.218 3.903 4.120 0.000 0.000 0.246 82 V C 2.457 178.461 176.094 -0.149 0.000 1.049 82 V CA 1.971 64.195 62.300 -0.126 0.000 1.024 82 V CB -0.634 31.144 31.823 -0.075 0.000 0.648 82 V HN 0.398 nan 8.190 nan 0.000 0.447 83 V N -0.217 119.605 119.914 -0.153 0.000 2.720 83 V HA -0.221 3.899 4.120 0.000 0.000 0.256 83 V C 2.267 178.251 176.094 -0.184 0.000 1.082 83 V CA 1.966 64.183 62.300 -0.138 0.000 1.101 83 V CB -0.442 31.315 31.823 -0.110 0.000 0.693 83 V HN 0.579 nan 8.190 nan 0.000 0.479 84 K N 0.017 120.228 120.400 -0.316 0.000 2.400 84 K HA 0.215 4.535 4.320 0.000 0.000 0.194 84 K C 1.693 178.095 176.600 -0.331 0.000 1.033 84 K CA 0.770 56.805 56.287 -0.420 0.000 1.021 84 K CB -0.012 31.980 32.500 -0.846 0.000 0.808 84 K HN 0.466 nan 8.250 nan 0.000 0.505 85 A N 2.503 125.180 122.820 -0.238 0.000 2.276 85 A HA -0.057 4.263 4.320 0.000 0.000 0.212 85 A C 1.387 178.955 177.584 -0.026 0.000 1.230 85 A CA 0.185 52.209 52.037 -0.022 0.000 0.844 85 A CB -0.485 18.520 19.000 0.009 0.000 0.860 85 A HN 0.368 nan 8.150 nan 0.000 0.486 86 N N 0.416 119.079 118.700 -0.061 0.000 2.453 86 N HA -0.098 4.642 4.740 0.000 0.000 0.183 86 N C 0.421 175.865 175.510 -0.110 0.000 1.041 86 N CA 0.511 53.514 53.050 -0.079 0.000 0.900 86 N CB -0.038 38.411 38.487 -0.063 0.000 0.961 86 N HN 0.492 nan 8.380 nan 0.000 0.443 87 R N -0.404 120.075 120.500 -0.035 0.000 2.732 87 R HA 0.303 4.643 4.340 0.000 0.000 0.278 87 R C -0.799 175.511 176.300 0.017 0.000 0.976 87 R CA -0.831 55.258 56.100 -0.018 0.000 0.963 87 R CB 0.828 31.200 30.300 0.120 0.000 1.150 87 R HN 0.006 nan 8.270 nan 0.000 0.478 88 Y N 0.224 120.568 120.300 0.073 0.000 2.425 88 Y HA 0.066 4.617 4.550 0.000 0.000 0.331 88 Y C 1.200 176.992 175.900 -0.179 0.000 1.157 88 Y CA -0.105 57.978 58.100 -0.028 0.000 1.372 88 Y CB 0.649 39.081 38.460 -0.046 0.000 1.253 88 Y HN 0.704 nan 8.280 nan 0.000 0.536 89 A N 4.161 126.765 122.820 -0.359 0.000 2.958 89 A HA 0.073 4.394 4.320 0.000 0.000 0.247 89 A C 1.596 178.953 177.584 -0.380 0.000 1.679 89 A CA -0.160 51.339 52.037 -0.896 0.000 1.345 89 A CB -0.783 17.466 19.000 -1.251 0.000 1.013 89 A HN 0.954 nan 8.150 nan 0.000 0.641 90 K N 0.046 120.345 120.400 -0.169 0.000 2.001 90 K HA -0.174 4.147 4.320 0.000 0.000 0.208 90 K C 1.929 178.467 176.600 -0.103 0.000 1.048 90 K CA 1.753 57.977 56.287 -0.105 0.000 0.932 90 K CB -0.113 32.355 32.500 -0.053 0.000 0.715 90 K HN 0.601 nan 8.250 nan 0.000 0.437 91 N N 0.925 119.578 118.700 -0.078 0.000 2.188 91 N HA -0.149 4.591 4.740 0.000 0.000 0.184 91 N C 1.324 176.793 175.510 -0.069 0.000 1.018 91 N CA 1.313 54.332 53.050 -0.053 0.000 0.858 91 N CB 0.159 38.637 38.487 -0.015 0.000 0.989 91 N HN 0.110 nan 8.380 nan 0.000 0.426 92 E N 0.052 120.184 120.200 -0.113 0.000 2.106 92 E HA -0.046 4.304 4.350 0.000 0.000 0.192 92 E C 1.903 178.428 176.600 -0.126 0.000 0.984 92 E CA 0.770 57.102 56.400 -0.112 0.000 0.806 92 E CB -0.155 29.441 29.700 -0.174 0.000 0.750 92 E HN 0.454 nan 8.360 nan 0.000 0.458 93 I N 0.599 121.074 120.570 -0.157 0.000 2.226 93 I HA -0.202 3.968 4.170 0.000 0.000 0.245 93 I C 1.110 177.174 176.117 -0.089 0.000 1.100 93 I CA 0.457 61.682 61.300 -0.126 0.000 1.374 93 I CB -0.227 37.697 38.000 -0.127 0.000 1.057 93 I HN 0.032 nan 8.210 nan 0.000 0.413 97 G N 0.660 109.414 108.800 -0.077 0.000 2.446 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 97 G C 1.176 176.047 174.900 -0.048 0.000 1.168 97 G CA 1.153 46.212 45.100 -0.068 0.000 0.771 97 G HN 0.450 nan 8.290 nan 0.000 0.551 98 N N 0.553 119.232 118.700 -0.035 0.000 2.104 98 N HA -0.085 4.655 4.740 0.000 0.000 0.190 98 N C 1.974 177.480 175.510 -0.006 0.000 1.024 98 N CA 1.235 54.275 53.050 -0.017 0.000 0.853 98 N CB -0.348 38.130 38.487 -0.014 0.000 1.008 98 N HN 0.405 nan 8.380 nan 0.000 0.424 99 K N 0.725 121.117 120.400 -0.013 0.000 2.057 99 K HA 0.029 4.349 4.320 0.000 0.000 0.206 99 K C 2.030 178.638 176.600 0.014 0.000 1.050 99 K CA 0.633 56.922 56.287 0.003 0.000 0.935 99 K CB -0.074 32.422 32.500 -0.006 0.000 0.715 99 K HN 0.070 nan 8.250 nan 0.000 0.439 100 L N 0.303 121.502 121.223 -0.040 0.000 2.046 100 L HA -0.161 4.179 4.340 0.000 0.000 0.208 100 L C 2.553 179.481 176.870 0.098 0.000 1.077 100 L CA 1.157 55.961 54.840 -0.059 0.000 0.747 100 L CB -0.503 41.351 42.059 -0.342 0.000 0.896 100 L HN 0.274 nan 8.230 nan 0.000 0.432 101 A N 0.114 122.964 122.820 0.050 0.000 1.883 101 A HA -0.235 4.085 4.320 0.000 0.000 0.217 101 A C 2.534 180.174 177.584 0.094 0.000 1.186 101 A CA 1.955 54.040 52.037 0.079 0.000 0.624 101 A CB -0.821 18.197 19.000 0.031 0.000 0.822 101 A HN 0.411 nan 8.150 nan 0.000 0.444 102 A N -1.078 121.782 122.820 0.066 0.000 1.877 102 A HA -0.206 4.114 4.320 0.000 0.000 0.216 102 A C 2.006 179.621 177.584 0.052 0.000 1.186 102 A CA 2.194 54.261 52.037 0.050 0.000 0.620 102 A CB -1.000 18.023 19.000 0.038 0.000 0.822 102 A HN 0.783 nan 8.150 nan 0.000 0.443 103 H N -0.845 118.205 119.070 -0.033 0.000 2.353 103 H HA -0.175 4.382 4.556 0.000 0.000 0.298 103 H C 1.593 176.793 175.328 -0.214 0.000 1.103 103 H CA 2.252 58.228 56.048 -0.120 0.000 1.293 103 H CB -0.145 29.525 29.762 -0.153 0.000 1.372 103 H HN 0.615 nan 8.280 nan 0.000 0.501 104 H N 0.321 119.438 119.070 0.078 0.000 2.526 104 H HA 0.097 4.653 4.556 0.000 0.000 0.274 104 H C 0.219 175.551 175.328 0.007 0.000 0.999 104 H CA 0.623 56.697 56.048 0.044 0.000 1.157 104 H CB 0.263 30.105 29.762 0.133 0.000 1.407 104 H HN 0.533 nan 8.280 nan 0.000 0.568 105 Q N 0.232 120.063 119.800 0.051 0.000 2.451 105 Q HA -0.146 4.194 4.340 0.000 0.000 0.305 105 Q C -0.194 175.837 176.000 0.051 0.000 1.345 105 Q CA 0.603 56.424 55.803 0.030 0.000 0.854 105 Q CB -1.740 26.997 28.738 -0.001 0.000 1.162 105 Q HN 0.348 nan 8.270 nan 0.000 0.440 106 V N -4.337 115.618 119.914 0.069 0.000 3.158 106 V HA 0.693 4.813 4.120 0.000 0.000 0.311 106 V C 0.077 176.188 176.094 0.028 0.000 1.181 106 V CA -1.195 61.133 62.300 0.047 0.000 1.054 106 V CB 2.388 34.248 31.823 0.061 0.000 1.085 106 V HN 0.059 nan 8.190 nan 0.000 0.446 107 E N 0.547 120.750 120.200 0.004 0.000 2.318 107 E HA 0.545 4.895 4.350 0.000 0.000 0.265 107 E C 1.303 177.900 176.600 -0.005 0.000 1.069 107 E CA 0.092 56.489 56.400 -0.005 0.000 0.893 107 E CB 1.613 31.300 29.700 -0.021 0.000 1.076 107 E HN 0.975 nan 8.360 nan 0.000 0.414 108 A N 3.259 126.075 122.820 -0.007 0.000 1.940 108 A HA -0.187 4.133 4.320 0.000 0.000 0.221 108 A C -0.547 177.029 177.584 -0.014 0.000 1.190 108 A CA 1.809 53.840 52.037 -0.010 0.000 0.647 108 A CB -1.584 17.407 19.000 -0.015 0.000 0.821 108 A HN 0.439 nan 8.150 nan 0.000 0.457 109 P HA 0.005 nan 4.420 nan 0.000 0.228 109 P C 0.999 178.283 177.300 -0.026 0.000 1.151 109 P CA 1.150 64.234 63.100 -0.027 0.000 0.770 109 P CB 0.081 31.756 31.700 -0.041 0.000 0.786 110 S N -1.122 114.564 115.700 -0.023 0.000 2.575 110 S HA 0.121 4.591 4.470 0.000 0.000 0.215 110 S C 0.691 175.307 174.600 0.026 0.000 0.966 110 S CA 0.205 58.400 58.200 -0.007 0.000 0.911 110 S CB -0.150 63.043 63.200 -0.013 0.000 0.780 110 S HN 0.004 nan 8.310 nan 0.000 0.514 111 I N 2.112 122.698 120.570 0.026 0.000 2.433 111 I HA 0.447 4.618 4.170 0.000 0.000 0.292 111 I C -0.709 175.438 176.117 0.050 0.000 1.001 111 I CA -0.943 60.385 61.300 0.047 0.000 1.119 111 I CB 1.509 39.513 38.000 0.007 0.000 1.289 111 I HN 0.019 nan 8.210 nan 0.000 0.438 112 L N 7.439 128.715 121.223 0.089 0.000 2.319 112 L HA 0.508 4.849 4.340 0.000 0.000 0.281 112 L C -0.814 176.125 176.870 0.116 0.000 1.005 112 L CA -0.214 54.672 54.840 0.077 0.000 0.828 112 L CB 1.272 43.375 42.059 0.072 0.000 1.227 112 L HN 0.412 nan 8.230 nan 0.000 0.415 113 L N 4.530 125.800 121.223 0.078 0.000 2.349 113 L HA 0.569 4.909 4.340 0.000 0.000 0.275 113 L C 0.386 177.301 176.870 0.075 0.000 1.115 113 L CA 0.002 54.900 54.840 0.096 0.000 0.820 113 L CB 1.316 43.392 42.059 0.029 0.000 1.135 113 L HN 0.800 nan 8.230 nan 0.000 0.445 114 T N -0.247 114.365 114.554 0.095 0.000 2.901 114 T HA 0.652 5.002 4.350 0.000 0.000 0.293 114 T C -0.333 174.404 174.700 0.061 0.000 1.084 114 T CA -0.888 61.250 62.100 0.063 0.000 1.008 114 T CB 1.783 70.687 68.868 0.060 0.000 1.170 114 T HN 0.568 nan 8.240 nan 0.000 0.509 115 A N 1.363 124.208 122.820 0.043 0.000 2.915 115 A HA 0.672 4.992 4.320 0.000 0.000 0.292 115 A C 1.266 178.883 177.584 0.056 0.000 1.632 115 A CA 0.263 52.325 52.037 0.043 0.000 1.337 115 A CB -1.679 17.341 19.000 0.033 0.000 1.111 115 A HN 2.231 nan 8.150 nan 0.000 0.569 116 G N 1.076 109.920 108.800 0.074 0.000 2.787 116 G HA2 -0.063 3.898 3.960 0.000 0.000 0.685 116 G HA3 -0.063 3.898 3.960 0.000 0.000 0.685 116 G C 0.798 175.737 174.900 0.064 0.000 1.437 116 G CA 0.120 45.267 45.100 0.078 0.000 0.872 116 G HN 1.755 nan 8.290 nan 0.000 0.566 117 S N -0.595 115.131 115.700 0.044 0.000 2.481 117 S HA 0.013 4.483 4.470 0.000 0.000 0.231 117 S C 2.409 177.053 174.600 0.073 0.000 0.996 117 S CA 1.634 59.851 58.200 0.028 0.000 0.942 117 S CB -0.070 63.118 63.200 -0.021 0.000 0.768 117 S HN 1.237 nan 8.310 nan 0.000 0.520 118 S N 2.312 118.076 115.700 0.106 0.000 2.372 118 S HA -0.163 4.307 4.470 0.000 0.000 0.227 118 S C 1.932 176.590 174.600 0.096 0.000 1.044 118 S CA 1.621 59.921 58.200 0.167 0.000 1.050 118 S CB -0.410 62.889 63.200 0.165 0.000 0.901 118 S HN 0.567 nan 8.310 nan 0.000 0.447 119 E N 0.553 120.779 120.200 0.043 0.000 2.152 119 E HA -0.023 4.328 4.350 0.000 0.000 0.192 119 E C 2.342 178.913 176.600 -0.050 0.000 0.983 119 E CA 0.886 57.273 56.400 -0.022 0.000 0.818 119 E CB -0.700 29.003 29.700 0.005 0.000 0.758 119 E HN 0.570 nan 8.360 nan 0.000 0.467 120 G N 1.436 110.233 108.800 -0.005 0.000 2.418 120 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 120 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 120 G C 1.758 176.641 174.900 -0.028 0.000 1.158 120 G CA 0.511 45.610 45.100 -0.002 0.000 0.771 120 G HN 0.182 nan 8.290 nan 0.000 0.545 121 I N 0.089 120.649 120.570 -0.017 0.000 2.179 121 I HA -0.168 4.002 4.170 0.000 0.000 0.242 121 I C 2.817 178.807 176.117 -0.212 0.000 1.088 121 I CA 1.321 62.594 61.300 -0.045 0.000 1.357 121 I CB -0.251 37.794 38.000 0.076 0.000 1.051 121 I HN 0.103 nan 8.210 nan 0.000 0.409 122 R N 1.184 121.397 120.500 -0.478 0.000 2.073 122 R HA -0.194 4.146 4.340 0.000 0.000 0.234 122 R C 2.373 178.400 176.300 -0.454 0.000 1.134 122 R CA 1.763 57.279 56.100 -0.974 0.000 0.952 122 R CB -0.285 29.287 30.300 -1.213 0.000 0.850 122 R HN 0.372 nan 8.270 nan 0.000 0.433 123 A N 0.573 123.248 122.820 -0.241 0.000 1.930 123 A HA -0.060 4.260 4.320 0.000 0.000 0.217 123 A C 2.326 179.867 177.584 -0.071 0.000 1.175 123 A CA 1.557 53.538 52.037 -0.093 0.000 0.627 123 A CB -0.659 18.346 19.000 0.007 0.000 0.815 123 A HN 0.549 nan 8.150 nan 0.000 0.443 124 A N 0.165 122.962 122.820 -0.039 0.000 1.877 124 A HA -0.064 4.256 4.320 0.000 0.000 0.216 124 A C 2.028 179.631 177.584 0.031 0.000 1.186 124 A CA 1.623 53.691 52.037 0.052 0.000 0.620 124 A CB -0.489 18.535 19.000 0.041 0.000 0.822 124 A HN 0.405 nan 8.150 nan 0.000 0.443 125 I N 0.170 120.694 120.570 -0.078 0.000 2.179 125 I HA -0.211 3.959 4.170 0.000 0.000 0.242 125 I C 2.341 178.361 176.117 -0.160 0.000 1.088 125 I CA 1.571 62.824 61.300 -0.079 0.000 1.357 125 I CB -1.683 36.282 38.000 -0.059 0.000 1.051 125 I HN 0.478 nan 8.210 nan 0.000 0.409 126 E N 1.026 121.045 120.200 -0.302 0.000 2.110 126 E HA -0.172 4.178 4.350 0.000 0.000 0.193 126 E C 2.294 178.410 176.600 -0.808 0.000 0.988 126 E CA 1.327 57.401 56.400 -0.544 0.000 0.804 126 E CB -0.110 29.190 29.700 -0.665 0.000 0.745 126 E HN 0.485 nan 8.360 nan 0.000 0.458 127 A N 0.280 122.705 122.820 -0.658 0.000 1.969 127 A HA -0.140 4.181 4.320 0.000 0.000 0.218 127 A C 1.224 178.415 177.584 -0.655 0.000 1.169 127 A CA 1.145 52.832 52.037 -0.583 0.000 0.635 127 A CB -0.278 18.559 19.000 -0.272 0.000 0.810 127 A HN 0.277 nan 8.150 nan 0.000 0.445 128 Y N -1.154 119.053 120.300 -0.155 0.000 2.557 128 Y HA 0.544 5.094 4.550 0.000 0.000 0.247 128 Y C 1.182 177.027 175.900 -0.092 0.000 1.164 128 Y CA -0.433 57.613 58.100 -0.090 0.000 1.218 128 Y CB 0.005 38.423 38.460 -0.070 0.000 1.210 128 Y HN 0.292 nan 8.280 nan 0.000 0.529 129 A N 0.911 123.688 122.820 -0.072 0.000 2.371 129 A HA 0.626 4.946 4.320 0.000 0.000 0.257 129 A C 0.431 177.988 177.584 -0.045 0.000 1.089 129 A CA 0.473 52.476 52.037 -0.056 0.000 0.794 129 A CB 0.187 19.130 19.000 -0.094 0.000 1.029 129 A HN 0.284 nan 8.150 nan 0.000 0.488 130 S N 0.528 116.221 115.700 -0.013 0.000 2.615 130 S HA 0.469 4.939 4.470 0.000 0.000 0.269 130 S C 0.211 174.817 174.600 0.011 0.000 1.161 130 S CA -0.623 57.575 58.200 -0.003 0.000 0.817 130 S CB 0.301 63.507 63.200 0.011 0.000 1.131 130 S HN 0.532 nan 8.310 nan 0.000 0.467 131 L N 0.481 121.712 121.223 0.013 0.000 2.376 131 L HA 0.087 4.427 4.340 0.000 0.000 0.219 131 L C 1.770 178.666 176.870 0.045 0.000 1.133 131 L CA 1.042 55.894 54.840 0.020 0.000 0.816 131 L CB -0.489 41.577 42.059 0.012 0.000 0.933 131 L HN 0.704 nan 8.230 nan 0.000 0.449 132 E N 0.306 120.539 120.200 0.054 0.000 2.435 132 E HA 0.099 4.449 4.350 0.000 0.000 0.195 132 E C 0.724 177.439 176.600 0.193 0.000 1.029 132 E CA 0.205 56.658 56.400 0.089 0.000 0.865 132 E CB 0.093 29.823 29.700 0.050 0.000 0.833 132 E HN 0.368 nan 8.360 nan 0.000 0.510 133 A N 1.172 124.076 122.820 0.140 0.000 2.286 133 A HA 0.487 4.807 4.320 0.000 0.000 0.286 133 A C -0.160 177.445 177.584 0.036 0.000 1.097 133 A CA -0.604 51.515 52.037 0.136 0.000 0.821 133 A CB 0.416 19.454 19.000 0.062 0.000 1.076 133 A HN 0.135 nan 8.150 nan 0.000 0.490 134 Q N 0.258 119.970 119.800 -0.146 0.000 2.348 134 Q HA 0.728 5.069 4.340 0.000 0.000 0.271 134 Q C -1.409 174.469 176.000 -0.202 0.000 1.067 134 Q CA -0.836 54.780 55.803 -0.312 0.000 0.839 134 Q CB 1.747 30.009 28.738 -0.794 0.000 1.354 134 Q HN 0.548 nan 8.270 nan 0.000 0.447 135 L N 2.333 123.467 121.223 -0.148 0.000 2.282 135 L HA 0.501 4.842 4.340 0.000 0.000 0.288 135 L C -1.431 175.384 176.870 -0.091 0.000 1.033 135 L CA -0.542 54.241 54.840 -0.094 0.000 0.807 135 L CB 1.809 43.838 42.059 -0.051 0.000 1.209 135 L HN 0.647 nan 8.230 nan 0.000 0.423 136 V N 7.081 126.954 119.914 -0.068 0.000 2.370 136 V HA 0.525 4.645 4.120 0.000 0.000 0.283 136 V C 0.045 176.148 176.094 0.016 0.000 1.023 136 V CA -0.340 61.941 62.300 -0.032 0.000 0.857 136 V CB 1.058 32.878 31.823 -0.006 0.000 0.985 136 V HN 0.734 nan 8.190 nan 0.000 0.443 137 I N 3.122 123.691 120.570 -0.002 0.000 2.894 137 I HA 0.691 4.861 4.170 0.000 0.000 0.302 137 I C -2.928 173.132 176.117 -0.095 0.000 1.188 137 I CA -2.907 58.380 61.300 -0.022 0.000 1.014 137 I CB 2.479 40.505 38.000 0.044 0.000 1.242 137 I HN 0.307 nan 8.210 nan 0.000 0.430 138 P HA 0.041 nan 4.420 nan 0.000 0.267 138 P C 0.311 177.551 177.300 -0.100 0.000 1.200 138 P CA 0.068 63.013 63.100 -0.259 0.000 0.772 138 P CB 0.718 32.029 31.700 -0.649 0.000 0.855 139 E N 1.357 121.545 120.200 -0.021 0.000 2.153 139 E HA -0.153 4.197 4.350 0.000 0.000 0.194 139 E C 0.137 176.754 176.600 0.029 0.000 0.988 139 E CA 0.749 57.166 56.400 0.028 0.000 0.811 139 E CB -0.005 29.743 29.700 0.080 0.000 0.746 139 E HN 0.170 nan 8.360 nan 0.000 0.466 140 L N 0.768 122.002 121.223 0.018 0.000 2.337 140 L HA 0.365 4.705 4.340 0.000 0.000 0.269 140 L C -0.633 176.212 176.870 -0.042 0.000 1.018 140 L CA 0.106 54.922 54.840 -0.041 0.000 0.876 140 L CB 1.530 43.502 42.059 -0.144 0.000 1.236 140 L HN -0.088 nan 8.230 nan 0.000 0.436 141 T N 2.310 116.859 114.554 -0.008 0.000 2.661 141 T HA 0.268 4.619 4.350 0.000 0.000 0.305 141 T C -1.672 173.111 174.700 0.138 0.000 1.441 141 T CA -0.424 61.705 62.100 0.050 0.000 0.999 141 T CB 0.398 69.285 68.868 0.033 0.000 1.650 141 T HN 0.202 nan 8.240 nan 0.000 0.489 142 Y N 1.207 121.566 120.300 0.098 0.000 2.465 142 Y HA 0.455 5.005 4.550 0.000 0.000 0.331 142 Y C 1.296 177.338 175.900 0.237 0.000 1.102 142 Y CA 0.460 58.663 58.100 0.172 0.000 1.358 142 Y CB 0.759 39.359 38.460 0.234 0.000 1.213 142 Y HN 0.693 nan 8.280 nan 0.000 0.525 143 G N 3.793 112.357 108.800 -0.393 0.000 2.534 143 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 143 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 143 G C 1.114 175.831 174.900 -0.305 0.000 1.128 143 G CA 0.641 45.581 45.100 -0.267 0.000 0.784 143 G HN 0.677 nan 8.290 nan 0.000 0.542 144 D N 1.034 121.143 120.400 -0.485 0.000 2.149 144 D HA -0.069 4.571 4.640 0.000 0.000 0.198 144 D C 2.610 178.849 176.300 -0.103 0.000 0.990 144 D CA 1.226 55.068 54.000 -0.263 0.000 0.839 144 D CB -0.599 40.212 40.800 0.018 0.000 0.948 144 D HN 0.272 nan 8.370 nan 0.000 0.460 145 G N 0.648 109.339 108.800 -0.180 0.000 2.491 145 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 145 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 145 G C 1.446 176.298 174.900 -0.080 0.000 1.180 145 G CA 1.092 46.029 45.100 -0.272 0.000 0.774 145 G HN 0.406 nan 8.290 nan 0.000 0.562 146 E N -0.251 119.918 120.200 -0.051 0.000 2.106 146 E HA -0.219 4.131 4.350 0.000 0.000 0.192 146 E C 2.105 178.655 176.600 -0.084 0.000 0.984 146 E CA 1.203 57.576 56.400 -0.045 0.000 0.806 146 E CB -0.318 29.366 29.700 -0.027 0.000 0.750 146 E HN 0.641 nan 8.360 nan 0.000 0.458 147 H N -0.602 118.315 119.070 -0.255 0.000 2.289 147 H HA -0.177 4.379 4.556 0.000 0.000 0.296 147 H C 1.481 176.590 175.328 -0.365 0.000 1.091 147 H CA 2.566 58.381 56.048 -0.388 0.000 1.274 147 H CB -0.303 29.088 29.762 -0.619 0.000 1.364 147 H HN 0.210 nan 8.280 nan 0.000 0.490 148 F N -0.086 119.783 119.950 -0.135 0.000 2.416 148 F HA 0.193 4.720 4.527 0.000 0.000 0.296 148 F C 2.670 178.372 175.800 -0.163 0.000 1.099 148 F CA 0.698 58.588 58.000 -0.183 0.000 1.427 148 F CB -0.751 38.194 39.000 -0.092 0.000 1.079 148 F HN 0.341 nan 8.300 nan 0.000 0.536 149 A N 0.577 123.406 122.820 0.015 0.000 1.902 149 A HA -0.194 4.126 4.320 0.000 0.000 0.217 149 A C 2.279 179.829 177.584 -0.057 0.000 1.181 149 A CA 1.561 53.582 52.037 -0.026 0.000 0.623 149 A CB -0.538 18.441 19.000 -0.036 0.000 0.818 149 A HN 0.301 nan 8.150 nan 0.000 0.443 150 K N -0.530 119.813 120.400 -0.095 0.000 2.097 150 K HA -0.025 4.295 4.320 0.000 0.000 0.205 150 K C 1.778 178.315 176.600 -0.104 0.000 1.050 150 K CA 1.358 57.587 56.287 -0.098 0.000 0.938 150 K CB -0.377 32.055 32.500 -0.114 0.000 0.718 150 K HN 0.519 nan 8.250 nan 0.000 0.442 151 I N 1.333 121.815 120.570 -0.146 0.000 2.264 151 I HA -0.259 3.911 4.170 0.000 0.000 0.248 151 I C 2.202 178.286 176.117 -0.054 0.000 1.111 151 I CA 1.114 62.350 61.300 -0.108 0.000 1.382 151 I CB -0.241 37.692 38.000 -0.112 0.000 1.060 151 I HN 0.119 nan 8.210 nan 0.000 0.418 152 A N 0.524 123.318 122.820 -0.044 0.000 2.238 152 A HA 0.382 4.702 4.320 0.000 0.000 0.208 152 A C 1.299 178.864 177.584 -0.031 0.000 1.177 152 A CA 0.671 52.685 52.037 -0.038 0.000 0.804 152 A CB -0.961 18.013 19.000 -0.044 0.000 0.823 152 A HN 0.532 nan 8.150 nan 0.000 0.482 156 V N 3.158 123.039 119.914 -0.056 0.000 2.357 156 V HA 0.401 4.521 4.120 0.000 0.000 0.284 156 V C -0.497 175.564 176.094 -0.056 0.000 1.018 156 V CA -0.452 61.814 62.300 -0.056 0.000 0.841 156 V CB 1.627 33.428 31.823 -0.037 0.000 0.991 156 V HN 0.789 nan 8.190 nan 0.000 0.437 157 T N 5.806 120.316 114.554 -0.073 0.000 2.874 157 T HA 0.358 4.708 4.350 0.000 0.000 0.321 157 T C -0.134 174.543 174.700 -0.037 0.000 1.075 157 T CA -0.555 61.507 62.100 -0.062 0.000 0.966 157 T CB 0.290 69.095 68.868 -0.105 0.000 1.001 157 T HN 0.509 nan 8.240 nan 0.000 0.476 158 K N 2.219 122.607 120.400 -0.020 0.000 2.201 158 K HA 0.577 4.897 4.320 0.000 0.000 0.278 158 K C -0.631 175.965 176.600 -0.008 0.000 1.027 158 K CA -0.698 55.583 56.287 -0.011 0.000 0.909 158 K CB 1.540 34.042 32.500 0.003 0.000 1.062 158 K HN 0.265 nan 8.250 nan 0.000 0.465 159 V N 4.207 124.112 119.914 -0.016 0.000 2.384 159 V HA 0.163 4.283 4.120 0.000 0.000 0.287 159 V C 0.428 176.526 176.094 0.006 0.000 1.020 159 V CA -0.878 61.415 62.300 -0.012 0.000 0.850 159 V CB 1.222 33.029 31.823 -0.028 0.000 0.987 159 V HN 0.730 nan 8.190 nan 0.000 0.436 163 D N -0.609 119.710 120.400 -0.135 0.000 2.384 163 D HA -0.139 4.501 4.640 0.000 0.000 0.222 163 D C 0.685 176.849 176.300 -0.227 0.000 0.976 163 D CA 1.041 54.917 54.000 -0.206 0.000 0.915 163 D CB -0.420 40.301 40.800 -0.132 0.000 0.896 163 D HN 0.613 nan 8.370 nan 0.000 0.523 164 N N -0.971 117.646 118.700 -0.140 0.000 2.273 164 N HA -0.000 4.740 4.740 0.000 0.000 0.231 164 N C -0.176 175.340 175.510 0.010 0.000 1.134 164 N CA -0.687 52.316 53.050 -0.077 0.000 0.856 164 N CB -1.143 37.338 38.487 -0.010 0.000 1.068 164 N HN 0.362 nan 8.380 nan 0.000 0.510 165 W N -0.761 120.511 121.300 -0.047 0.000 3.520 165 W HA -0.283 4.378 4.660 0.000 0.000 0.305 165 W C 0.216 176.736 176.519 0.002 0.000 1.150 165 W CA 0.109 57.416 57.345 -0.063 0.000 0.656 165 W CB -1.725 27.633 29.460 -0.170 0.000 2.198 165 W HN 0.323 nan 8.180 nan 0.000 1.417 166 A N 0.085 123.014 122.820 0.182 0.000 2.332 166 A HA 0.522 4.842 4.320 0.000 0.000 0.258 166 A C 0.075 177.840 177.584 0.302 0.000 1.087 166 A CA -0.323 51.807 52.037 0.156 0.000 0.802 166 A CB 0.131 19.172 19.000 0.069 0.000 1.042 166 A HN 0.099 nan 8.150 nan 0.000 0.489 167 F N 0.635 120.619 119.950 0.057 0.000 2.518 167 F HA 0.157 4.684 4.527 0.000 0.000 0.359 167 F C 0.884 176.701 175.800 0.028 0.000 1.118 167 F CA -0.198 57.835 58.000 0.054 0.000 1.287 167 F CB 0.387 39.426 39.000 0.065 0.000 1.132 167 F HN 0.568 nan 8.300 nan 0.000 0.587 168 D N 3.851 124.354 120.400 0.170 0.000 2.499 168 D HA 0.170 4.810 4.640 0.000 0.000 0.225 168 D C 1.160 177.469 176.300 0.014 0.000 1.124 168 D CA -0.142 53.897 54.000 0.064 0.000 0.938 168 D CB 0.063 40.876 40.800 0.020 0.000 1.014 168 D HN 0.226 nan 8.370 nan 0.000 0.517 169 I N 1.951 122.534 120.570 0.022 0.000 2.315 169 I HA -0.158 4.012 4.170 0.000 0.000 0.248 169 I C 1.909 177.866 176.117 -0.266 0.000 1.117 169 I CA 0.777 62.028 61.300 -0.083 0.000 1.404 169 I CB -0.391 37.603 38.000 -0.009 0.000 1.071 169 I HN 0.415 nan 8.210 nan 0.000 0.419 170 E N 0.920 121.016 120.200 -0.174 0.000 2.085 170 E HA -0.160 4.191 4.350 0.000 0.000 0.194 170 E C 2.283 178.773 176.600 -0.183 0.000 0.994 170 E CA 1.403 57.688 56.400 -0.190 0.000 0.801 170 E CB -0.554 29.081 29.700 -0.109 0.000 0.743 170 E HN 0.516 nan 8.360 nan 0.000 0.453 171 G N 0.930 109.656 108.800 -0.123 0.000 2.402 171 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 171 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 171 G C 1.778 176.614 174.900 -0.106 0.000 1.162 171 G CA 0.511 45.557 45.100 -0.090 0.000 0.777 171 G HN 0.176 nan 8.290 nan 0.000 0.539 172 L N -0.030 121.107 121.223 -0.145 0.000 2.017 172 L HA -0.062 4.278 4.340 0.000 0.000 0.208 172 L C 2.956 179.696 176.870 -0.216 0.000 1.073 172 L CA 1.399 56.174 54.840 -0.109 0.000 0.745 172 L CB -0.313 41.727 42.059 -0.031 0.000 0.894 172 L HN 0.150 nan 8.230 nan 0.000 0.432 173 K N 0.053 120.076 120.400 -0.629 0.000 2.057 173 K HA -0.156 4.164 4.320 0.000 0.000 0.207 173 K C 2.230 178.743 176.600 -0.144 0.000 1.049 173 K CA 1.442 57.356 56.287 -0.620 0.000 0.931 173 K CB -0.314 31.683 32.500 -0.837 0.000 0.714 173 K HN 0.300 nan 8.250 nan 0.000 0.440 174 A N 1.387 124.130 122.820 -0.128 0.000 1.930 174 A HA -0.067 4.253 4.320 0.000 0.000 0.217 174 A C 2.360 179.954 177.584 0.016 0.000 1.175 174 A CA 1.638 53.653 52.037 -0.036 0.000 0.627 174 A CB -0.651 18.324 19.000 -0.041 0.000 0.815 174 A HN 0.322 nan 8.150 nan 0.000 0.443 175 A N -0.425 122.402 122.820 0.012 0.000 1.908 175 A HA -0.042 4.279 4.320 0.000 0.000 0.218 175 A C 2.228 179.855 177.584 0.072 0.000 1.181 175 A CA 1.957 54.013 52.037 0.032 0.000 0.627 175 A CB -0.883 18.121 19.000 0.007 0.000 0.818 175 A HN 0.393 nan 8.150 nan 0.000 0.445 176 V N -0.366 119.622 119.914 0.123 0.000 2.323 176 V HA -0.179 3.942 4.120 0.000 0.000 0.244 176 V C 3.048 179.250 176.094 0.180 0.000 1.041 176 V CA 1.811 64.213 62.300 0.170 0.000 1.025 176 V CB -1.266 30.733 31.823 0.293 0.000 0.656 176 V HN 0.604 nan 8.190 nan 0.000 0.451 177 A N 0.051 122.964 122.820 0.155 0.000 1.933 177 A HA -0.053 4.268 4.320 0.000 0.000 0.218 177 A C 2.166 179.816 177.584 0.111 0.000 1.175 177 A CA 1.961 54.074 52.037 0.127 0.000 0.628 177 A CB -0.577 18.476 19.000 0.089 0.000 0.814 177 A HN 0.609 nan 8.150 nan 0.000 0.444 178 A N -2.710 120.178 122.820 0.113 0.000 2.307 178 A HA 0.374 4.694 4.320 0.000 0.000 0.218 178 A C 0.351 178.021 177.584 0.143 0.000 1.228 178 A CA -0.126 51.971 52.037 0.100 0.000 0.857 178 A CB -0.337 18.707 19.000 0.074 0.000 0.897 178 A HN 0.474 nan 8.150 nan 0.000 0.495 179 Y N 0.697 121.012 120.300 0.025 0.000 2.328 179 Y HA 0.355 4.905 4.550 0.000 0.000 0.337 179 Y C 1.343 177.254 175.900 0.018 0.000 1.008 179 Y CA -0.482 57.629 58.100 0.019 0.000 1.129 179 Y CB 1.508 39.979 38.460 0.019 0.000 1.185 179 Y HN 0.146 nan 8.280 nan 0.000 0.476 180 S N 2.451 117.937 115.700 -0.357 0.000 2.593 180 S HA 0.313 4.783 4.470 0.000 0.000 0.217 180 S C 0.631 175.098 174.600 -0.222 0.000 0.966 180 S CA 0.266 58.336 58.200 -0.218 0.000 0.914 180 S CB -0.384 62.702 63.200 -0.189 0.000 0.776 180 S HN 0.805 nan 8.310 nan 0.000 0.523 181 G N 1.322 109.914 108.800 -0.346 0.000 3.016 181 G HA2 0.667 4.628 3.960 0.000 0.000 0.270 181 G HA3 0.667 4.628 3.960 0.000 0.000 0.270 181 G C -3.258 171.781 174.900 0.232 0.000 1.352 181 G CA -2.179 42.878 45.100 -0.073 0.000 1.060 181 G HN 0.186 nan 8.290 nan 0.000 0.538 182 P HA 0.290 nan 4.420 nan 0.000 0.269 182 P C -0.671 176.719 177.300 0.149 0.000 1.209 182 P CA -0.040 63.150 63.100 0.150 0.000 0.776 182 P CB 1.280 33.043 31.700 0.105 0.000 0.876 183 S N 1.880 117.594 115.700 0.024 0.000 2.521 183 S HA 0.563 5.034 4.470 0.000 0.000 0.295 183 S C -0.119 174.385 174.600 -0.160 0.000 1.098 183 S CA -0.598 57.548 58.200 -0.090 0.000 0.999 183 S CB 0.729 63.868 63.200 -0.101 0.000 1.034 183 S HN 0.258 nan 8.310 nan 0.000 0.483 184 I N 2.635 123.112 120.570 -0.154 0.000 2.354 184 I HA 0.451 4.622 4.170 0.000 0.000 0.292 184 I C -0.794 175.215 176.117 -0.179 0.000 0.989 184 I CA -0.891 60.302 61.300 -0.179 0.000 1.188 184 I CB 1.606 39.552 38.000 -0.091 0.000 1.342 184 I HN 0.226 nan 8.210 nan 0.000 0.457 185 V N 6.579 126.330 119.914 -0.272 0.000 2.417 185 V HA 0.244 4.364 4.120 0.000 0.000 0.291 185 V C -0.938 175.186 176.094 0.050 0.000 1.024 185 V CA -0.718 61.486 62.300 -0.160 0.000 0.861 185 V CB 1.524 33.111 31.823 -0.394 0.000 0.985 185 V HN 0.480 nan 8.190 nan 0.000 0.436 186 Y N 6.322 126.614 120.300 -0.012 0.000 2.356 186 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 186 Y C -0.820 175.135 175.900 0.091 0.000 0.958 186 Y CA -1.287 56.842 58.100 0.047 0.000 1.196 186 Y CB 1.194 39.684 38.460 0.051 0.000 1.137 186 Y HN 0.531 nan 8.280 nan 0.000 0.485 187 L N 7.613 128.779 121.223 -0.096 0.000 2.316 187 L HA 0.512 4.852 4.340 0.000 0.000 0.280 187 L C -0.919 175.905 176.870 -0.077 0.000 1.006 187 L CA -1.075 53.765 54.840 -0.000 0.000 0.836 187 L CB 1.522 43.711 42.059 0.215 0.000 1.221 187 L HN 0.314 nan 8.230 nan 0.000 0.418 188 V N 2.673 122.552 119.914 -0.058 0.000 2.407 188 V HA 0.394 4.514 4.120 0.000 0.000 0.278 188 V C -0.239 175.956 176.094 0.167 0.000 1.037 188 V CA -0.391 61.908 62.300 -0.002 0.000 0.900 188 V CB 1.403 33.207 31.823 -0.032 0.000 0.983 188 V HN 0.724 nan 8.190 nan 0.000 0.459 189 N N 5.812 124.606 118.700 0.157 0.000 2.629 189 N HA 0.433 5.173 4.740 0.000 0.000 0.277 189 N C -3.111 172.529 175.510 0.215 0.000 1.188 189 N CA -1.311 51.847 53.050 0.179 0.000 0.835 189 N CB 2.709 41.337 38.487 0.236 0.000 1.420 189 N HN 0.252 nan 8.380 nan 0.000 0.542 190 P HA 0.132 nan 4.420 nan 0.000 0.271 190 P C -0.483 176.871 177.300 0.090 0.000 1.218 190 P CA -0.196 62.902 63.100 -0.004 0.000 0.780 190 P CB 0.552 32.178 31.700 -0.125 0.000 0.901 191 N N 2.185 120.895 118.700 0.018 0.000 2.525 191 N HA 0.088 4.828 4.740 0.000 0.000 0.271 191 N C -0.455 175.123 175.510 0.114 0.000 1.194 191 N CA 0.018 53.123 53.050 0.093 0.000 0.964 191 N CB -0.028 38.511 38.487 0.086 0.000 1.126 191 N HN 0.244 nan 8.380 nan 0.000 0.452 192 N N 2.594 121.330 118.700 0.061 0.000 2.407 192 N HA 0.423 5.163 4.740 0.000 0.000 0.277 192 N C -2.389 172.948 175.510 -0.288 0.000 0.995 192 N CA -2.052 50.886 53.050 -0.187 0.000 0.903 192 N CB 1.946 40.325 38.487 -0.179 0.000 1.218 192 N HN 0.400 nan 8.380 nan 0.000 0.487 193 P HA 0.119 nan 4.420 nan 0.000 0.275 193 P C 0.776 177.609 177.300 -0.778 0.000 1.310 193 P CA 0.296 62.790 63.100 -1.009 0.000 0.904 193 P CB 0.304 30.952 31.700 -1.753 0.000 1.381 194 T N -3.946 110.238 114.554 -0.617 0.000 2.904 194 T HA 0.127 4.477 4.350 0.000 0.000 0.267 194 T C 1.793 176.454 174.700 -0.065 0.000 1.059 194 T CA 1.468 63.309 62.100 -0.433 0.000 1.137 194 T CB -1.244 67.462 68.868 -0.272 0.000 0.879 194 T HN 0.192 nan 8.240 nan 0.000 0.467 195 G N 1.381 110.166 108.800 -0.024 0.000 2.199 195 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 195 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 195 G C 0.351 175.095 174.900 -0.259 0.000 0.982 195 G CA 0.538 45.416 45.100 -0.370 0.000 0.632 195 G HN 1.192 nan 8.290 nan 0.000 0.529 196 T N -0.360 114.103 114.554 -0.152 0.000 2.913 196 T HA 0.690 5.040 4.350 0.000 0.000 0.287 196 T C 0.523 175.121 174.700 -0.170 0.000 1.008 196 T CA -0.180 61.839 62.100 -0.135 0.000 1.067 196 T CB 2.042 70.852 68.868 -0.097 0.000 0.996 196 T HN 1.392 nan 8.240 nan 0.000 0.513 197 I N -0.920 119.573 120.570 -0.127 0.000 2.664 197 I HA 0.622 4.792 4.170 0.000 0.000 0.308 197 I C -0.057 175.980 176.117 -0.134 0.000 0.984 197 I CA -0.642 60.612 61.300 -0.076 0.000 1.213 197 I CB 1.110 39.155 38.000 0.075 0.000 1.379 197 I HN 0.577 nan 8.210 nan 0.000 0.501 198 T N 5.306 119.778 114.554 -0.137 0.000 2.767 198 T HA 0.468 4.818 4.350 0.000 0.000 0.284 198 T C -2.472 172.225 174.700 -0.005 0.000 0.973 198 T CA -0.974 61.053 62.100 -0.120 0.000 0.996 198 T CB 0.976 69.754 68.868 -0.149 0.000 0.927 198 T HN 0.502 nan 8.240 nan 0.000 0.456 199 P HA 0.160 nan 4.420 nan 0.000 0.265 199 P C 0.540 177.829 177.300 -0.018 0.000 1.193 199 P CA -0.151 62.953 63.100 0.005 0.000 0.765 199 P CB 0.446 32.149 31.700 0.004 0.000 0.823 200 A N 4.120 126.901 122.820 -0.065 0.000 1.948 200 A HA -0.231 4.089 4.320 0.000 0.000 0.220 200 A C 1.639 179.193 177.584 -0.050 0.000 1.177 200 A CA 2.123 54.100 52.037 -0.099 0.000 0.636 200 A CB -1.171 17.732 19.000 -0.161 0.000 0.815 200 A HN 0.648 nan 8.150 nan 0.000 0.449 201 D N -0.651 119.731 120.400 -0.030 0.000 2.378 201 D HA -0.010 4.631 4.640 0.000 0.000 0.227 201 D C 1.309 177.613 176.300 0.006 0.000 1.012 201 D CA 1.105 55.097 54.000 -0.014 0.000 0.905 201 D CB -0.314 40.479 40.800 -0.012 0.000 0.895 201 D HN 0.268 nan 8.370 nan 0.000 0.532 202 V N 0.069 119.995 119.914 0.019 0.000 2.788 202 V HA 0.083 4.204 4.120 0.000 0.000 0.241 202 V C 2.505 178.658 176.094 0.099 0.000 1.083 202 V CA 0.255 62.583 62.300 0.046 0.000 1.103 202 V CB 0.008 31.858 31.823 0.045 0.000 0.800 202 V HN 0.105 nan 8.190 nan 0.000 0.476 203 I N 0.100 120.724 120.570 0.090 0.000 2.235 203 I HA -0.163 4.007 4.170 0.000 0.000 0.241 203 I C 2.509 178.638 176.117 0.019 0.000 1.085 203 I CA 1.453 62.824 61.300 0.118 0.000 1.378 203 I CB -0.220 37.819 38.000 0.066 0.000 1.076 203 I HN 0.325 nan 8.210 nan 0.000 0.415 204 E N 0.705 120.883 120.200 -0.037 0.000 2.058 204 E HA -0.218 4.132 4.350 0.000 0.000 0.194 204 E C -0.653 175.915 176.600 -0.053 0.000 0.997 204 E CA 1.551 57.901 56.400 -0.083 0.000 0.801 204 E CB -0.961 28.695 29.700 -0.074 0.000 0.746 204 E HN 0.448 nan 8.360 nan 0.000 0.450 205 P HA -0.154 nan 4.420 nan 0.000 0.219 205 P C 0.756 178.120 177.300 0.108 0.000 1.150 205 P CA 0.755 63.878 63.100 0.038 0.000 0.814 205 P CB -0.117 31.610 31.700 0.044 0.000 0.787 206 W N 1.156 122.406 121.300 -0.083 0.000 2.353 206 W HA -0.142 4.518 4.660 0.000 0.000 0.319 206 W C 1.971 178.399 176.519 -0.152 0.000 1.207 206 W CA 1.160 58.467 57.345 -0.062 0.000 1.291 206 W CB -1.306 28.137 29.460 -0.029 0.000 1.159 206 W HN -0.194 nan 8.180 nan 0.000 0.478 207 I N 0.971 121.283 120.570 -0.431 0.000 2.226 207 I HA -0.309 3.862 4.170 0.000 0.000 0.245 207 I C 2.503 178.435 176.117 -0.308 0.000 1.100 207 I CA 1.679 62.484 61.300 -0.826 0.000 1.374 207 I CB -1.121 36.316 38.000 -0.938 0.000 1.057 207 I HN 0.050 nan 8.210 nan 0.000 0.413 208 A N 0.588 123.313 122.820 -0.159 0.000 2.067 208 A HA -0.168 4.152 4.320 0.000 0.000 0.219 208 A C 2.386 179.963 177.584 -0.013 0.000 1.158 208 A CA 1.713 53.708 52.037 -0.071 0.000 0.661 208 A CB -0.636 18.336 19.000 -0.046 0.000 0.801 208 A HN 0.547 nan 8.150 nan 0.000 0.452 209 S N -0.638 115.080 115.700 0.030 0.000 2.515 209 S HA -0.016 4.454 4.470 0.000 0.000 0.231 209 S C 0.677 175.326 174.600 0.081 0.000 0.987 209 S CA 0.657 58.904 58.200 0.078 0.000 0.936 209 S CB -0.503 62.787 63.200 0.150 0.000 0.766 209 S HN 0.531 nan 8.310 nan 0.000 0.528 210 K N 1.370 121.807 120.400 0.062 0.000 3.653 210 K HA -0.089 4.231 4.320 0.000 0.000 0.275 210 K C -2.635 174.029 176.600 0.106 0.000 0.962 210 K CA 0.438 56.769 56.287 0.073 0.000 0.773 210 K CB -1.752 30.771 32.500 0.038 0.000 1.463 210 K HN 0.483 nan 8.250 nan 0.000 0.450 211 P HA 0.026 nan 4.420 nan 0.000 0.266 211 P C -0.075 177.281 177.300 0.093 0.000 1.195 211 P CA 0.051 63.250 63.100 0.166 0.000 0.768 211 P CB 0.725 32.592 31.700 0.278 0.000 0.838 212 A N 3.183 126.052 122.820 0.081 0.000 2.511 212 A HA 0.089 4.410 4.320 0.000 0.000 0.242 212 A C 1.054 178.662 177.584 0.039 0.000 1.069 212 A CA 0.198 52.267 52.037 0.053 0.000 0.763 212 A CB -0.860 18.170 19.000 0.050 0.000 1.001 212 A HN 0.726 nan 8.150 nan 0.000 0.498 213 N N 0.182 118.896 118.700 0.023 0.000 2.738 213 N HA -0.139 4.601 4.740 0.000 0.000 0.249 213 N C -0.165 175.335 175.510 -0.017 0.000 1.047 213 N CA 1.506 54.568 53.050 0.020 0.000 0.707 213 N CB -1.197 37.316 38.487 0.043 0.000 0.937 213 N HN 0.868 nan 8.380 nan 0.000 0.545 217 I N 4.304 124.948 120.570 0.124 0.000 2.339 217 I HA 0.538 4.708 4.170 0.000 0.000 0.290 217 I C -0.812 175.431 176.117 0.210 0.000 0.994 217 I CA -1.063 60.341 61.300 0.173 0.000 1.191 217 I CB 1.463 39.611 38.000 0.247 0.000 1.343 217 I HN 0.208 nan 8.210 nan 0.000 0.458 218 V N 4.969 124.968 119.914 0.143 0.000 2.334 218 V HA 0.247 4.367 4.120 0.000 0.000 0.281 218 V C -0.363 175.790 176.094 0.098 0.000 1.016 218 V CA -0.518 61.844 62.300 0.103 0.000 0.832 218 V CB 1.597 33.458 31.823 0.063 0.000 0.999 218 V HN 0.625 nan 8.190 nan 0.000 0.439 219 D N 3.996 124.448 120.400 0.086 0.000 2.412 219 D HA 0.255 4.895 4.640 0.000 0.000 0.224 219 D C 0.339 176.683 176.300 0.074 0.000 1.093 219 D CA -0.265 53.788 54.000 0.089 0.000 0.850 219 D CB 1.385 42.267 40.800 0.137 0.000 1.046 219 D HN 0.636 nan 8.370 nan 0.000 0.507 220 E N 2.444 122.676 120.200 0.054 0.000 2.511 220 E HA 0.205 4.555 4.350 0.000 0.000 0.214 220 E C 1.242 177.840 176.600 -0.003 0.000 1.062 220 E CA -0.378 56.078 56.400 0.092 0.000 1.213 220 E CB 0.725 30.518 29.700 0.155 0.000 1.214 220 E HN 0.536 nan 8.360 nan 0.000 0.441 221 A N 0.204 122.962 122.820 -0.103 0.000 1.927 221 A HA -0.214 4.106 4.320 0.000 0.000 0.220 221 A C 1.221 178.604 177.584 -0.334 0.000 1.185 221 A CA 1.453 53.298 52.037 -0.319 0.000 0.639 221 A CB -0.414 18.239 19.000 -0.580 0.000 0.820 221 A HN 0.385 nan 8.150 nan 0.000 0.451 222 Y N -1.088 119.266 120.300 0.090 0.000 2.485 222 Y HA 0.463 5.013 4.550 0.000 0.000 0.260 222 Y C 2.260 178.192 175.900 0.055 0.000 1.173 222 Y CA -0.238 57.969 58.100 0.178 0.000 1.252 222 Y CB -0.395 38.178 38.460 0.189 0.000 1.123 222 Y HN 0.303 nan 8.280 nan 0.000 0.524 223 A N 0.300 123.143 122.820 0.037 0.000 1.978 223 A HA -0.207 4.113 4.320 0.000 0.000 0.220 223 A C 1.829 179.315 177.584 -0.163 0.000 1.170 223 A CA 1.780 53.734 52.037 -0.137 0.000 0.636 223 A CB -0.273 18.794 19.000 0.113 0.000 0.810 223 A HN 0.384 nan 8.150 nan 0.000 0.448 224 E N -0.897 119.206 120.200 -0.161 0.000 2.418 224 E HA -0.033 4.317 4.350 0.000 0.000 0.197 224 E C 0.928 177.328 176.600 -0.335 0.000 1.026 224 E CA 0.598 56.844 56.400 -0.256 0.000 0.862 224 E CB -0.325 29.166 29.700 -0.349 0.000 0.799 224 E HN 0.727 nan 8.360 nan 0.000 0.518 225 F N -0.143 119.742 119.950 -0.109 0.000 2.780 225 F HA 0.037 4.565 4.527 0.000 0.000 0.299 225 F C 0.704 176.401 175.800 -0.172 0.000 1.146 225 F CA -0.036 57.887 58.000 -0.128 0.000 1.428 225 F CB 0.014 38.946 39.000 -0.113 0.000 1.115 225 F HN -0.226 nan 8.300 nan 0.000 0.583 226 V N 1.596 121.452 119.914 -0.098 0.000 2.637 226 V HA -0.015 4.105 4.120 0.000 0.000 0.296 226 V C 0.885 176.928 176.094 -0.085 0.000 1.046 226 V CA 0.137 62.323 62.300 -0.190 0.000 1.066 226 V CB 0.900 32.418 31.823 -0.510 0.000 0.968 226 V HN 0.287 nan 8.190 nan 0.000 0.483 227 N N 1.481 120.144 118.700 -0.062 0.000 2.348 227 N HA 0.031 4.771 4.740 0.000 0.000 0.183 227 N C 0.445 175.958 175.510 0.004 0.000 1.094 227 N CA -0.015 53.023 53.050 -0.021 0.000 0.885 227 N CB 0.336 38.810 38.487 -0.021 0.000 1.065 227 N HN 0.685 nan 8.380 nan 0.000 0.472 228 D N 2.904 123.308 120.400 0.006 0.000 2.371 228 D HA 0.057 4.697 4.640 0.000 0.000 0.256 228 D C -1.481 174.870 176.300 0.085 0.000 1.193 228 D CA -1.457 52.566 54.000 0.038 0.000 0.881 228 D CB 1.728 42.549 40.800 0.035 0.000 1.143 228 D HN 0.094 nan 8.370 nan 0.000 0.473 229 P HA -0.019 nan 4.420 nan 0.000 0.237 229 P C 0.845 178.185 177.300 0.066 0.000 1.178 229 P CA 0.407 63.546 63.100 0.065 0.000 0.766 229 P CB 0.350 32.072 31.700 0.036 0.000 0.876 230 R N -1.407 119.135 120.500 0.070 0.000 2.236 230 R HA 0.082 4.423 4.340 0.000 0.000 0.208 230 R C 0.836 177.174 176.300 0.064 0.000 1.036 230 R CA -0.006 56.123 56.100 0.050 0.000 1.001 230 R CB -0.416 29.907 30.300 0.039 0.000 0.896 230 R HN 0.210 nan 8.270 nan 0.000 0.464 231 F N 1.978 121.918 119.950 -0.018 0.000 2.427 231 F HA 0.243 4.770 4.527 0.000 0.000 0.352 231 F C -0.021 175.773 175.800 -0.009 0.000 1.100 231 F CA -0.331 57.659 58.000 -0.016 0.000 1.191 231 F CB 0.538 39.528 39.000 -0.016 0.000 1.128 231 F HN -0.279 nan 8.300 nan 0.000 0.533 232 R N 3.868 123.847 120.500 -0.869 0.000 2.686 232 R HA 0.267 4.608 4.340 0.000 0.000 0.283 232 R C -0.768 174.934 176.300 -0.997 0.000 0.978 232 R CA -1.118 54.571 56.100 -0.685 0.000 0.897 232 R CB 2.021 32.135 30.300 -0.310 0.000 1.192 232 R HN 0.734 nan 8.270 nan 0.000 0.457 233 S N 1.152 116.534 115.700 -0.530 0.000 2.568 233 S HA -0.005 4.465 4.470 0.000 0.000 0.282 233 S C 1.170 175.661 174.600 -0.181 0.000 1.338 233 S CA -0.340 57.719 58.200 -0.235 0.000 1.045 233 S CB 0.386 63.603 63.200 0.028 0.000 0.873 233 S HN 0.526 nan 8.310 nan 0.000 0.516 234 I N 4.703 125.207 120.570 -0.111 0.000 3.428 234 I HA 0.030 4.200 4.170 0.000 0.000 0.286 234 I C 2.265 178.367 176.117 -0.024 0.000 1.287 234 I CA 0.840 62.091 61.300 -0.082 0.000 1.396 234 I CB -0.600 37.357 38.000 -0.071 0.000 1.062 234 I HN 0.802 nan 8.210 nan 0.000 0.471 235 S N 1.016 116.736 115.700 0.033 0.000 2.372 235 S HA -0.089 4.382 4.470 0.000 0.000 0.227 235 S C -1.145 173.492 174.600 0.062 0.000 1.044 235 S CA 0.913 59.174 58.200 0.102 0.000 1.050 235 S CB -1.000 62.359 63.200 0.265 0.000 0.901 235 S HN 0.263 nan 8.310 nan 0.000 0.447 239 T N 1.345 115.928 114.554 0.048 0.000 2.737 239 T HA -0.232 4.118 4.350 0.000 0.000 0.269 239 T C 1.452 176.172 174.700 0.033 0.000 1.040 239 T CA 1.834 63.958 62.100 0.042 0.000 1.142 239 T CB -0.234 68.655 68.868 0.035 0.000 0.861 239 T HN 0.382 nan 8.240 nan 0.000 0.456 240 Q N -0.208 119.608 119.800 0.027 0.000 2.403 240 Q HA 0.314 4.654 4.340 0.000 0.000 0.203 240 Q C 1.564 177.585 176.000 0.035 0.000 0.932 240 Q CA 0.394 56.210 55.803 0.022 0.000 0.945 240 Q CB 0.506 29.248 28.738 0.007 0.000 1.045 240 Q HN 0.609 nan 8.270 nan 0.000 0.511 241 G N 0.110 108.945 108.800 0.058 0.000 2.175 241 G HA2 -0.190 3.770 3.960 0.000 0.000 0.182 241 G HA3 -0.190 3.770 3.960 0.000 0.000 0.182 241 G C 0.183 175.132 174.900 0.082 0.000 1.003 241 G CA -0.344 44.815 45.100 0.098 0.000 0.666 241 G HN 0.462 nan 8.290 nan 0.000 0.506 242 A N 0.329 123.176 122.820 0.044 0.000 2.567 242 A HA 0.511 4.831 4.320 0.000 0.000 0.240 242 A C 0.967 178.564 177.584 0.021 0.000 1.053 242 A CA 1.239 53.281 52.037 0.009 0.000 0.755 242 A CB 0.115 19.107 19.000 -0.014 0.000 0.978 242 A HN 0.518 nan 8.150 nan 0.000 0.507 243 E N 1.062 121.234 120.200 -0.047 0.000 2.501 243 E HA -0.021 4.329 4.350 0.000 0.000 0.201 243 E C 0.043 176.614 176.600 -0.049 0.000 1.016 243 E CA 0.122 56.465 56.400 -0.095 0.000 0.920 243 E CB 0.202 29.748 29.700 -0.257 0.000 1.023 243 E HN 0.836 nan 8.360 nan 0.000 0.474 244 N N 1.032 119.717 118.700 -0.024 0.000 2.282 244 N HA 0.137 4.878 4.740 0.000 0.000 0.240 244 N C -0.285 175.248 175.510 0.038 0.000 1.182 244 N CA -0.104 52.941 53.050 -0.008 0.000 0.874 244 N CB 0.293 38.809 38.487 0.049 0.000 1.126 244 N HN 0.023 nan 8.380 nan 0.000 0.516 245 I N 0.580 121.153 120.570 0.006 0.000 2.533 245 I HA 0.441 4.611 4.170 0.000 0.000 0.290 245 I C -0.828 175.296 176.117 0.012 0.000 1.056 245 I CA -0.852 60.459 61.300 0.018 0.000 1.057 245 I CB 2.224 40.217 38.000 -0.010 0.000 1.240 245 I HN -0.177 nan 8.210 nan 0.000 0.423 246 I N 6.434 127.014 120.570 0.016 0.000 2.382 246 I HA 0.308 4.478 4.170 0.000 0.000 0.286 246 I C -0.858 175.278 176.117 0.032 0.000 1.002 246 I CA -0.687 60.628 61.300 0.025 0.000 1.135 246 I CB 1.924 39.939 38.000 0.025 0.000 1.288 246 I HN 0.333 nan 8.210 nan 0.000 0.448 247 L N 8.434 129.662 121.223 0.008 0.000 2.272 247 L HA 0.566 4.906 4.340 0.000 0.000 0.289 247 L C -1.107 175.725 176.870 -0.065 0.000 1.032 247 L CA -0.020 54.811 54.840 -0.015 0.000 0.810 247 L CB 0.824 42.861 42.059 -0.036 0.000 1.205 247 L HN 0.436 nan 8.230 nan 0.000 0.422 248 L N 5.887 127.078 121.223 -0.053 0.000 2.317 248 L HA 0.610 4.950 4.340 0.000 0.000 0.281 248 L C -0.032 176.707 176.870 -0.219 0.000 1.024 248 L CA -0.604 54.165 54.840 -0.118 0.000 0.810 248 L CB 1.375 43.434 42.059 -0.001 0.000 1.240 248 L HN 0.633 nan 8.230 nan 0.000 0.427 249 K N 1.075 121.204 120.400 -0.453 0.000 2.480 249 K HA 0.714 5.034 4.320 0.000 0.000 0.258 249 K C -1.116 175.216 176.600 -0.446 0.000 0.990 249 K CA -0.748 55.222 56.287 -0.528 0.000 0.857 249 K CB 2.790 34.801 32.500 -0.814 0.000 1.384 249 K HN 0.511 nan 8.250 nan 0.000 0.446 250 T N -0.306 114.088 114.554 -0.267 0.000 2.868 250 T HA 0.484 4.834 4.350 0.000 0.000 0.306 250 T C -0.907 173.755 174.700 -0.063 0.000 1.224 250 T CA -0.490 61.572 62.100 -0.064 0.000 1.012 250 T CB 0.562 69.398 68.868 -0.053 0.000 1.221 250 T HN 0.383 nan 8.240 nan 0.000 0.499 251 F N 1.518 121.484 119.950 0.027 0.000 2.693 251 F HA 0.297 4.824 4.527 0.000 0.000 0.303 251 F C 2.414 178.287 175.800 0.122 0.000 1.097 251 F CA -0.152 57.873 58.000 0.042 0.000 1.330 251 F CB 0.363 39.336 39.000 -0.045 0.000 1.067 251 F HN 0.450 nan 8.300 nan 0.000 0.565 252 S N -0.574 115.247 115.700 0.201 0.000 2.489 252 S HA -0.028 4.442 4.470 0.000 0.000 0.228 252 S C 1.816 176.526 174.600 0.183 0.000 0.995 252 S CA 0.779 59.079 58.200 0.167 0.000 0.934 252 S CB 0.129 63.385 63.200 0.093 0.000 0.771 252 S HN 0.157 nan 8.310 nan 0.000 0.522 253 K N 0.950 121.456 120.400 0.178 0.000 2.758 253 K HA 0.374 4.694 4.320 0.000 0.000 0.247 253 K C 1.764 178.551 176.600 0.312 0.000 1.155 253 K CA -0.136 56.314 56.287 0.272 0.000 1.011 253 K CB -1.328 31.296 32.500 0.207 0.000 1.633 253 K HN 0.144 nan 8.250 nan 0.000 0.438 254 I N 2.131 122.745 120.570 0.073 0.000 2.264 254 I HA -0.248 3.923 4.170 0.000 0.000 0.248 254 I C 1.936 178.036 176.117 -0.028 0.000 1.111 254 I CA 1.551 62.711 61.300 -0.233 0.000 1.382 254 I CB 0.018 37.590 38.000 -0.712 0.000 1.060 254 I HN 0.275 nan 8.210 nan 0.000 0.418 255 H N 1.214 120.363 119.070 0.131 0.000 2.556 255 H HA 0.289 4.845 4.556 0.000 0.000 0.268 255 H C 1.168 176.689 175.328 0.321 0.000 0.996 255 H CA 0.479 56.695 56.048 0.280 0.000 1.157 255 H CB -0.365 29.564 29.762 0.278 0.000 1.355 255 H HN 0.474 nan 8.280 nan 0.000 0.597 262 V N -0.353 119.598 119.914 0.063 0.000 2.482 262 V HA 0.913 5.034 4.120 0.000 0.000 0.295 262 V C 0.465 176.707 176.094 0.246 0.000 1.026 262 V CA -0.578 61.756 62.300 0.056 0.000 0.856 262 V CB 1.986 33.701 31.823 -0.180 0.000 1.001 262 V HN 0.543 nan 8.190 nan 0.000 0.424 263 G N 3.231 112.174 108.800 0.239 0.000 2.921 263 G HA2 0.899 4.859 3.960 0.000 0.000 0.291 263 G HA3 0.899 4.859 3.960 0.000 0.000 0.291 263 G C -1.658 173.450 174.900 0.347 0.000 1.370 263 G CA -0.632 44.636 45.100 0.279 0.000 0.847 263 G HN 1.048 nan 8.290 nan 0.000 0.532 264 Y N -3.218 117.135 120.300 0.088 0.000 2.702 264 Y HA 0.790 5.341 4.550 0.000 0.000 0.336 264 Y C -0.543 175.371 175.900 0.024 0.000 1.203 264 Y CA -1.482 56.651 58.100 0.055 0.000 1.072 264 Y CB 0.871 39.374 38.460 0.071 0.000 1.327 264 Y HN 1.112 nan 8.280 nan 0.000 0.456 265 A N 1.252 124.162 122.820 0.151 0.000 2.340 265 A HA 0.865 5.185 4.320 0.000 0.000 0.331 265 A C -1.569 176.096 177.584 0.134 0.000 1.140 265 A CA -0.881 51.193 52.037 0.062 0.000 0.801 265 A CB 1.425 20.460 19.000 0.058 0.000 1.234 265 A HN 0.914 nan 8.150 nan 0.000 0.469 266 V N 0.653 120.589 119.914 0.036 0.000 2.487 266 V HA 0.851 4.972 4.120 0.000 0.000 0.298 266 V C 0.289 176.395 176.094 0.021 0.000 1.028 266 V CA 0.217 62.523 62.300 0.011 0.000 0.860 266 V CB 0.794 32.539 31.823 -0.130 0.000 0.991 266 V HN 1.633 nan 8.190 nan 0.000 0.427 267 A N 2.361 125.208 122.820 0.044 0.000 2.564 267 A HA 0.599 4.919 4.320 0.000 0.000 0.291 267 A C -0.772 176.865 177.584 0.088 0.000 1.102 267 A CA -0.669 51.411 52.037 0.071 0.000 0.660 267 A CB 0.990 20.042 19.000 0.087 0.000 1.283 267 A HN 0.899 nan 8.150 nan 0.000 0.430 268 H N 0.441 119.531 119.070 0.033 0.000 3.016 268 H HA 0.049 4.605 4.556 0.000 0.000 0.345 268 H C -1.667 173.688 175.328 0.045 0.000 1.066 268 H CA 0.091 56.161 56.048 0.036 0.000 1.390 268 H CB 1.072 30.855 29.762 0.035 0.000 1.344 268 H HN 0.190 nan 8.280 nan 0.000 0.605 269 P HA -0.149 nan 4.420 nan 0.000 0.218 269 P C 1.485 178.818 177.300 0.055 0.000 1.148 269 P CA 2.378 65.400 63.100 -0.130 0.000 0.822 269 P CB 0.012 31.586 31.700 -0.210 0.000 0.784 270 T N -3.415 111.284 114.554 0.241 0.000 2.788 270 T HA -0.102 4.249 4.350 0.000 0.000 0.268 270 T C 1.799 176.624 174.700 0.209 0.000 1.044 270 T CA 1.218 63.461 62.100 0.239 0.000 1.139 270 T CB -1.468 67.576 68.868 0.294 0.000 0.867 270 T HN -0.101 nan 8.240 nan 0.000 0.454 271 V N 1.536 121.604 119.914 0.256 0.000 2.379 271 V HA -0.053 4.067 4.120 0.000 0.000 0.245 271 V C 2.757 178.971 176.094 0.200 0.000 1.044 271 V CA 0.994 63.454 62.300 0.266 0.000 1.036 271 V CB -0.610 31.350 31.823 0.228 0.000 0.664 271 V HN 0.396 nan 8.190 nan 0.000 0.453 272 I N 0.814 121.468 120.570 0.140 0.000 2.226 272 I HA -0.215 3.956 4.170 0.000 0.000 0.245 272 I C 2.713 178.876 176.117 0.076 0.000 1.100 272 I CA 1.927 63.285 61.300 0.098 0.000 1.374 272 I CB -1.545 36.491 38.000 0.061 0.000 1.057 272 I HN 0.310 nan 8.210 nan 0.000 0.413 273 A N 0.610 123.469 122.820 0.065 0.000 1.908 273 A HA -0.162 4.158 4.320 0.000 0.000 0.218 273 A C 1.620 179.221 177.584 0.029 0.000 1.181 273 A CA 0.817 52.875 52.037 0.035 0.000 0.627 273 A CB -0.809 18.209 19.000 0.029 0.000 0.818 273 A HN 0.306 nan 8.150 nan 0.000 0.445 277 R N -0.376 120.017 120.500 -0.179 0.000 2.280 277 R HA 0.156 4.496 4.340 0.000 0.000 0.207 277 R C 0.671 176.505 176.300 -0.778 0.000 1.043 277 R CA 0.822 56.636 56.100 -0.476 0.000 1.006 277 R CB -0.125 29.798 30.300 -0.628 0.000 0.885 277 R HN 0.463 nan 8.270 nan 0.000 0.467 278 Y N -0.762 119.503 120.300 -0.057 0.000 2.660 278 Y HA 0.202 4.752 4.550 0.000 0.000 0.254 278 Y C 0.228 176.091 175.900 -0.061 0.000 1.176 278 Y CA -0.857 57.205 58.100 -0.064 0.000 1.195 278 Y CB 0.772 39.184 38.460 -0.082 0.000 1.190 278 Y HN -0.199 nan 8.280 nan 0.000 0.535 279 V N -2.621 117.298 119.914 0.009 0.000 3.001 279 V HA 0.902 5.022 4.120 0.000 0.000 0.314 279 V C 0.145 176.218 176.094 -0.036 0.000 1.099 279 V CA -1.462 60.835 62.300 -0.004 0.000 0.989 279 V CB 1.656 33.482 31.823 0.004 0.000 1.040 279 V HN -0.011 nan 8.190 nan 0.000 0.434 280 A N 2.290 125.093 122.820 -0.028 0.000 3.091 280 A HA 0.731 5.051 4.320 0.000 0.000 0.264 280 A C 1.241 178.796 177.584 -0.048 0.000 1.673 280 A CA 0.521 52.534 52.037 -0.041 0.000 1.362 280 A CB -1.465 17.519 19.000 -0.027 0.000 1.137 280 A HN 2.770 nan 8.150 nan 0.000 0.617 281 G N 0.595 109.362 108.800 -0.055 0.000 2.645 281 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 281 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 281 G C -0.376 174.499 174.900 -0.042 0.000 1.322 281 G CA -0.006 45.060 45.100 -0.057 0.000 0.898 281 G HN 0.702 nan 8.290 nan 0.000 0.573 282 E N 0.745 120.917 120.200 -0.047 0.000 2.101 282 E HA 0.454 4.804 4.350 0.000 0.000 0.260 282 E C -0.333 176.236 176.600 -0.052 0.000 0.897 282 E CA -0.327 56.050 56.400 -0.038 0.000 0.744 282 E CB 1.007 30.686 29.700 -0.036 0.000 1.140 282 E HN 0.412 nan 8.360 nan 0.000 0.419 283 K N 3.313 123.690 120.400 -0.037 0.000 3.253 283 K HA 0.255 4.576 4.320 0.000 0.000 0.174 283 K C -0.362 176.232 176.600 -0.009 0.000 1.071 283 K CA -0.478 55.792 56.287 -0.028 0.000 0.836 283 K CB 0.690 33.179 32.500 -0.018 0.000 0.922 283 K HN 0.301 nan 8.250 nan 0.000 0.565 284 I N 2.106 122.655 120.570 -0.036 0.000 2.779 284 I HA -0.035 4.135 4.170 0.000 0.000 0.285 284 I C 0.847 176.940 176.117 -0.039 0.000 1.134 284 I CA -0.417 60.862 61.300 -0.036 0.000 1.398 284 I CB -0.088 37.875 38.000 -0.063 0.000 1.404 284 I HN 0.471 nan 8.210 nan 0.000 0.587 285 N N 2.517 121.210 118.700 -0.012 0.000 2.508 285 N HA -0.015 4.726 4.740 0.000 0.000 0.264 285 N C 0.617 176.150 175.510 0.038 0.000 1.216 285 N CA -0.179 52.883 53.050 0.021 0.000 0.943 285 N CB 0.550 39.059 38.487 0.037 0.000 1.113 285 N HN 0.394 nan 8.380 nan 0.000 0.447 286 F N 1.631 121.567 119.950 -0.024 0.000 2.095 286 F HA -0.174 4.353 4.527 0.000 0.000 0.298 286 F C 2.299 178.072 175.800 -0.046 0.000 1.104 286 F CA 1.314 59.294 58.000 -0.033 0.000 1.232 286 F CB -0.582 38.398 39.000 -0.034 0.000 0.987 286 F HN 0.616 nan 8.300 nan 0.000 0.475 287 S N -0.415 115.401 115.700 0.194 0.000 2.382 287 S HA -0.143 4.327 4.470 0.000 0.000 0.228 287 S C 2.370 176.990 174.600 0.033 0.000 1.027 287 S CA 1.151 59.401 58.200 0.083 0.000 0.991 287 S CB -1.083 62.138 63.200 0.035 0.000 0.823 287 S HN 0.538 nan 8.310 nan 0.000 0.469 288 G N 1.145 109.949 108.800 0.006 0.000 2.403 288 G HA2 -0.106 3.855 3.960 0.000 0.000 0.216 288 G HA3 -0.106 3.855 3.960 0.000 0.000 0.216 288 G C 1.443 176.261 174.900 -0.137 0.000 1.154 288 G CA 0.769 45.830 45.100 -0.066 0.000 0.784 288 G HN 0.414 nan 8.290 nan 0.000 0.538 289 V N 1.399 121.256 119.914 -0.094 0.000 2.295 289 V HA -0.156 3.964 4.120 0.000 0.000 0.246 289 V C 2.540 178.577 176.094 -0.095 0.000 1.049 289 V CA 2.275 64.495 62.300 -0.133 0.000 1.024 289 V CB -0.408 31.331 31.823 -0.141 0.000 0.648 289 V HN 0.239 nan 8.190 nan 0.000 0.447 290 D N 0.066 120.474 120.400 0.013 0.000 2.149 290 D HA -0.039 4.601 4.640 0.000 0.000 0.201 290 D C 2.192 178.476 176.300 -0.026 0.000 0.972 290 D CA 1.440 55.458 54.000 0.030 0.000 0.835 290 D CB -0.334 40.527 40.800 0.101 0.000 0.966 290 D HN 0.408 nan 8.370 nan 0.000 0.476 291 A N 0.947 123.737 122.820 -0.048 0.000 1.902 291 A HA -0.045 4.276 4.320 0.000 0.000 0.217 291 A C 2.290 179.810 177.584 -0.106 0.000 1.181 291 A CA 2.153 54.153 52.037 -0.061 0.000 0.623 291 A CB -0.792 18.177 19.000 -0.051 0.000 0.818 291 A HN 0.224 nan 8.150 nan 0.000 0.443 292 A N -0.208 122.452 122.820 -0.267 0.000 1.877 292 A HA -0.080 4.240 4.320 0.000 0.000 0.216 292 A C 2.189 179.661 177.584 -0.187 0.000 1.186 292 A CA 1.573 53.303 52.037 -0.511 0.000 0.620 292 A CB -0.693 17.640 19.000 -1.111 0.000 0.822 292 A HN 0.471 nan 8.150 nan 0.000 0.443 293 L N -0.796 120.348 121.223 -0.133 0.000 2.042 293 L HA -0.242 4.098 4.340 0.000 0.000 0.210 293 L C 3.118 179.994 176.870 0.010 0.000 1.076 293 L CA 1.248 56.061 54.840 -0.044 0.000 0.749 293 L CB -0.529 41.509 42.059 -0.035 0.000 0.893 293 L HN 0.458 nan 8.230 nan 0.000 0.432 294 A N -1.063 121.762 122.820 0.008 0.000 1.873 294 A HA -0.125 4.195 4.320 0.000 0.000 0.215 294 A C 1.811 179.440 177.584 0.076 0.000 1.186 294 A CA 1.245 53.300 52.037 0.031 0.000 0.616 294 A CB -0.528 18.478 19.000 0.010 0.000 0.823 294 A HN 0.355 nan 8.150 nan 0.000 0.442 298 D N 1.803 122.278 120.400 0.125 0.000 2.639 298 D HA 0.184 4.824 4.640 0.000 0.000 0.233 298 D C 1.200 177.596 176.300 0.161 0.000 1.161 298 D CA -0.040 54.042 54.000 0.137 0.000 1.003 298 D CB 0.242 41.128 40.800 0.142 0.000 1.034 298 D HN 0.172 nan 8.370 nan 0.000 0.514 299 S N 0.572 116.340 115.700 0.115 0.000 2.419 299 S HA -0.171 4.299 4.470 0.000 0.000 0.233 299 S C 2.064 176.712 174.600 0.081 0.000 1.016 299 S CA 0.719 58.971 58.200 0.088 0.000 0.974 299 S CB -0.048 63.191 63.200 0.066 0.000 0.786 299 S HN 0.320 nan 8.310 nan 0.000 0.492 300 A N 1.506 124.386 122.820 0.100 0.000 1.877 300 A HA 0.040 4.360 4.320 0.000 0.000 0.216 300 A C 1.944 179.612 177.584 0.141 0.000 1.186 300 A CA 1.474 53.569 52.037 0.096 0.000 0.620 300 A CB -1.122 17.927 19.000 0.083 0.000 0.822 300 A HN 0.593 nan 8.150 nan 0.000 0.443 301 F N 0.715 120.707 119.950 0.070 0.000 2.134 301 F HA -0.155 4.373 4.527 0.000 0.000 0.299 301 F C 1.901 177.756 175.800 0.090 0.000 1.097 301 F CA 1.406 59.479 58.000 0.122 0.000 1.264 301 F CB -0.041 39.022 39.000 0.106 0.000 1.001 301 F HN 0.135 nan 8.300 nan 0.000 0.479 302 I N 0.227 120.791 120.570 -0.010 0.000 2.286 302 I HA -0.245 3.926 4.170 0.000 0.000 0.248 302 I C 2.285 178.273 176.117 -0.215 0.000 1.115 302 I CA 1.582 62.766 61.300 -0.194 0.000 1.392 302 I CB -1.916 36.002 38.000 -0.137 0.000 1.065 302 I HN 0.177 nan 8.210 nan 0.000 0.418 303 T N 0.431 114.925 114.554 -0.100 0.000 2.746 303 T HA -0.239 4.112 4.350 0.000 0.000 0.267 303 T C 1.875 176.533 174.700 -0.069 0.000 1.039 303 T CA 1.516 63.576 62.100 -0.067 0.000 1.142 303 T CB -0.563 68.302 68.868 -0.005 0.000 0.866 303 T HN 0.324 nan 8.240 nan 0.000 0.444 304 Y N 1.748 121.923 120.300 -0.207 0.000 2.181 304 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 304 Y C 2.803 178.535 175.900 -0.279 0.000 1.146 304 Y CA 1.326 59.299 58.100 -0.211 0.000 1.164 304 Y CB -0.791 37.557 38.460 -0.187 0.000 0.982 304 Y HN 0.156 nan 8.280 nan 0.000 0.515 305 S N -0.033 115.284 115.700 -0.639 0.000 2.359 305 S HA -0.273 4.197 4.470 0.000 0.000 0.224 305 S C 2.243 176.678 174.600 -0.274 0.000 1.035 305 S CA 1.882 59.710 58.200 -0.620 0.000 1.018 305 S CB -0.540 62.243 63.200 -0.694 0.000 0.876 305 S HN 0.600 nan 8.310 nan 0.000 0.448 306 K N 0.734 120.997 120.400 -0.228 0.000 2.026 306 K HA -0.123 4.198 4.320 0.000 0.000 0.208 306 K C 2.412 178.980 176.600 -0.054 0.000 1.048 306 K CA 1.629 57.876 56.287 -0.067 0.000 0.929 306 K CB -0.347 32.083 32.500 -0.117 0.000 0.713 306 K HN 0.280 nan 8.250 nan 0.000 0.439 307 K N 0.150 120.478 120.400 -0.120 0.000 2.097 307 K HA -0.078 4.242 4.320 0.000 0.000 0.205 307 K C 2.145 178.670 176.600 -0.124 0.000 1.050 307 K CA 1.893 58.127 56.287 -0.088 0.000 0.938 307 K CB -0.696 31.779 32.500 -0.042 0.000 0.718 307 K HN 0.424 nan 8.250 nan 0.000 0.442 308 S N 0.340 115.888 115.700 -0.254 0.000 2.368 308 S HA -0.181 4.289 4.470 0.000 0.000 0.224 308 S C 2.101 176.610 174.600 -0.151 0.000 1.029 308 S CA 1.922 59.970 58.200 -0.255 0.000 0.988 308 S CB -0.832 62.072 63.200 -0.493 0.000 0.838 308 S HN 0.722 nan 8.310 nan 0.000 0.462 309 N N 1.412 120.043 118.700 -0.116 0.000 2.104 309 N HA -0.123 4.618 4.740 0.000 0.000 0.190 309 N C 1.302 176.753 175.510 -0.099 0.000 1.024 309 N CA 1.981 54.970 53.050 -0.100 0.000 0.853 309 N CB -0.402 38.046 38.487 -0.065 0.000 1.008 309 N HN 0.391 nan 8.380 nan 0.000 0.424 310 D N -0.510 119.851 120.400 -0.064 0.000 2.117 310 D HA -0.111 4.529 4.640 0.000 0.000 0.197 310 D C 1.997 178.255 176.300 -0.069 0.000 0.987 310 D CA 0.829 54.791 54.000 -0.062 0.000 0.829 310 D CB -0.349 40.427 40.800 -0.040 0.000 0.961 310 D HN 0.139 nan 8.370 nan 0.000 0.460 311 V N 0.898 120.772 119.914 -0.067 0.000 2.295 311 V HA -0.208 3.913 4.120 0.000 0.000 0.246 311 V C 2.561 178.612 176.094 -0.072 0.000 1.049 311 V CA 1.584 63.848 62.300 -0.060 0.000 1.024 311 V CB -0.535 31.258 31.823 -0.050 0.000 0.648 311 V HN 0.131 nan 8.190 nan 0.000 0.447 312 S N -0.653 114.997 115.700 -0.083 0.000 2.370 312 S HA -0.254 4.216 4.470 0.000 0.000 0.226 312 S C 2.108 176.649 174.600 -0.098 0.000 1.033 312 S CA 1.893 60.041 58.200 -0.086 0.000 1.011 312 S CB -0.403 62.744 63.200 -0.088 0.000 0.852 312 S HN 0.526 nan 8.310 nan 0.000 0.457 313 R N 1.094 121.527 120.500 -0.112 0.000 2.080 313 R HA -0.137 4.203 4.340 0.000 0.000 0.236 313 R C 2.543 178.761 176.300 -0.136 0.000 1.137 313 R CA 1.534 57.554 56.100 -0.133 0.000 0.943 313 R CB -0.378 29.840 30.300 -0.138 0.000 0.846 313 R HN 0.334 nan 8.270 nan 0.000 0.431 314 Q N 0.819 120.556 119.800 -0.106 0.000 2.112 314 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 314 Q C 2.088 178.026 176.000 -0.103 0.000 0.987 314 Q CA 1.887 57.633 55.803 -0.095 0.000 0.858 314 Q CB -0.180 28.519 28.738 -0.065 0.000 0.905 314 Q HN 0.508 nan 8.270 nan 0.000 0.420 315 I N 0.446 120.959 120.570 -0.095 0.000 2.226 315 I HA -0.299 3.871 4.170 0.000 0.000 0.245 315 I C 2.390 178.440 176.117 -0.112 0.000 1.100 315 I CA 0.626 61.871 61.300 -0.090 0.000 1.374 315 I CB -0.307 37.645 38.000 -0.079 0.000 1.057 315 I HN 0.218 nan 8.210 nan 0.000 0.413 316 L N 0.824 121.970 121.223 -0.129 0.000 1.994 316 L HA -0.170 4.170 4.340 0.000 0.000 0.208 316 L C 2.298 179.026 176.870 -0.236 0.000 1.071 316 L CA 1.852 56.598 54.840 -0.156 0.000 0.745 316 L CB -0.606 41.372 42.059 -0.136 0.000 0.892 316 L HN 0.124 nan 8.230 nan 0.000 0.431 317 L N -0.568 120.477 121.223 -0.298 0.000 2.079 317 L HA -0.224 4.116 4.340 0.000 0.000 0.210 317 L C 2.583 179.316 176.870 -0.229 0.000 1.081 317 L CA 1.368 55.944 54.840 -0.440 0.000 0.752 317 L CB -0.774 41.006 42.059 -0.464 0.000 0.896 317 L HN 0.286 nan 8.230 nan 0.000 0.433 318 K N 0.936 121.250 120.400 -0.143 0.000 2.063 318 K HA -0.141 4.179 4.320 0.000 0.000 0.208 318 K C 2.046 178.592 176.600 -0.090 0.000 1.048 318 K CA 1.740 57.975 56.287 -0.086 0.000 0.928 318 K CB -0.429 32.028 32.500 -0.071 0.000 0.713 318 K HN 0.223 nan 8.250 nan 0.000 0.442 319 A N 0.511 123.260 122.820 -0.118 0.000 1.902 319 A HA -0.081 4.239 4.320 0.000 0.000 0.217 319 A C 2.266 179.771 177.584 -0.132 0.000 1.181 319 A CA 1.575 53.542 52.037 -0.117 0.000 0.623 319 A CB -0.671 18.252 19.000 -0.128 0.000 0.818 319 A HN 0.317 nan 8.150 nan 0.000 0.443 320 L N -0.860 120.255 121.223 -0.180 0.000 2.083 320 L HA -0.199 4.141 4.340 0.000 0.000 0.209 320 L C 2.566 179.415 176.870 -0.036 0.000 1.083 320 L CA 1.575 56.312 54.840 -0.172 0.000 0.752 320 L CB -0.506 41.404 42.059 -0.248 0.000 0.899 320 L HN 0.471 nan 8.230 nan 0.000 0.433 321 E N -0.139 120.063 120.200 0.004 0.000 2.072 321 E HA -0.194 4.156 4.350 0.000 0.000 0.190 321 E C 1.750 178.348 176.600 -0.002 0.000 0.982 321 E CA 1.070 57.498 56.400 0.047 0.000 0.803 321 E CB 0.022 29.762 29.700 0.066 0.000 0.755 321 E HN 0.410 nan 8.360 nan 0.000 0.453 322 D N 0.655 121.038 120.400 -0.027 0.000 2.123 322 D HA -0.149 4.491 4.640 0.000 0.000 0.196 322 D C 1.785 178.063 176.300 -0.038 0.000 0.992 322 D CA 1.000 54.980 54.000 -0.034 0.000 0.833 322 D CB -0.049 40.724 40.800 -0.045 0.000 0.954 322 D HN 0.174 nan 8.370 nan 0.000 0.455 323 L N 0.077 121.270 121.223 -0.051 0.000 2.558 323 L HA 0.045 4.386 4.340 0.000 0.000 0.225 323 L C 0.214 177.055 176.870 -0.049 0.000 1.128 323 L CA 0.049 54.856 54.840 -0.054 0.000 0.868 323 L CB -0.048 41.964 42.059 -0.078 0.000 1.006 323 L HN -0.121 nan 8.230 nan 0.000 0.454 324 K N 0.755 121.133 120.400 -0.036 0.000 3.150 324 K HA -0.154 4.166 4.320 0.000 0.000 0.267 324 K C -0.617 175.956 176.600 -0.045 0.000 1.028 324 K CA 0.742 57.011 56.287 -0.029 0.000 0.753 324 K CB -2.232 30.252 32.500 -0.028 0.000 1.288 324 K HN 0.310 nan 8.250 nan 0.000 0.473 325 L N 1.370 122.561 121.223 -0.052 0.000 2.280 325 L HA 0.308 4.648 4.340 0.000 0.000 0.287 325 L C -1.923 174.935 176.870 -0.019 0.000 1.023 325 L CA -2.080 52.711 54.840 -0.083 0.000 0.819 325 L CB 1.305 43.276 42.059 -0.147 0.000 1.212 325 L HN -0.160 nan 8.230 nan 0.000 0.420 326 P HA 0.049 nan 4.420 nan 0.000 0.266 326 P C -1.472 175.884 177.300 0.094 0.000 1.195 326 P CA 0.280 63.360 63.100 -0.033 0.000 0.768 326 P CB 0.272 31.949 31.700 -0.039 0.000 0.838 327 Y N 0.114 120.499 120.300 0.141 0.000 2.581 327 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 327 Y C -1.094 175.010 175.900 0.341 0.000 1.036 327 Y CA -1.653 56.618 58.100 0.286 0.000 1.042 327 Y CB 0.768 39.334 38.460 0.176 0.000 1.289 327 Y HN 0.059 nan 8.280 nan 0.000 0.471 328 L N 2.679 124.239 121.223 0.561 0.000 2.379 328 L HA 0.505 4.846 4.340 0.000 0.000 0.269 328 L C -2.256 174.803 176.870 0.315 0.000 1.084 328 L CA -2.094 52.952 54.840 0.344 0.000 0.802 328 L CB 0.991 43.251 42.059 0.335 0.000 1.175 328 L HN 0.451 nan 8.230 nan 0.000 0.448 329 P HA -0.046 nan 4.420 nan 0.000 0.264 329 P C -0.759 176.566 177.300 0.041 0.000 1.183 329 P CA 0.149 63.322 63.100 0.122 0.000 0.763 329 P CB 0.612 32.338 31.700 0.043 0.000 0.807 330 S N 2.199 117.892 115.700 -0.012 0.000 2.474 330 S HA 0.227 4.697 4.470 0.000 0.000 0.321 330 S C 0.426 174.895 174.600 -0.218 0.000 1.080 330 S CA -0.481 57.614 58.200 -0.175 0.000 1.106 330 S CB 0.118 63.208 63.200 -0.184 0.000 0.984 330 S HN 0.242 nan 8.310 nan 0.000 0.464 331 E N 3.392 123.410 120.200 -0.304 0.000 2.526 331 E HA 0.238 4.589 4.350 0.000 0.000 0.208 331 E C 0.970 177.387 176.600 -0.305 0.000 0.997 331 E CA 0.060 56.305 56.400 -0.259 0.000 0.961 331 E CB 0.936 30.497 29.700 -0.230 0.000 1.030 331 E HN 0.726 nan 8.360 nan 0.000 0.483 332 G N 1.918 110.371 108.800 -0.577 0.000 2.890 332 G HA2 0.126 4.086 3.960 0.000 0.000 0.189 332 G HA3 0.126 4.086 3.960 0.000 0.000 0.189 332 G C 0.284 174.684 174.900 -0.834 0.000 1.342 332 G CA -0.420 44.296 45.100 -0.641 0.000 1.026 332 G HN 0.117 nan 8.290 nan 0.000 0.579 333 N N -0.461 117.712 118.700 -0.878 0.000 2.451 333 N HA 0.282 5.022 4.740 0.000 0.000 0.264 333 N C -0.744 174.638 175.510 -0.212 0.000 1.167 333 N CA -0.593 52.047 53.050 -0.684 0.000 0.898 333 N CB -0.311 37.688 38.487 -0.813 0.000 1.176 333 N HN 0.391 nan 8.380 nan 0.000 0.507 334 F N -3.139 116.622 119.950 -0.315 0.000 2.693 334 F HA 0.739 5.267 4.527 0.000 0.000 0.309 334 F C -1.395 174.334 175.800 -0.117 0.000 1.129 334 F CA -1.459 56.426 58.000 -0.191 0.000 0.948 334 F CB 0.871 39.748 39.000 -0.205 0.000 1.315 334 F HN -0.232 nan 8.300 nan 0.000 0.447 335 V N 1.981 121.990 119.914 0.157 0.000 2.604 335 V HA 0.465 4.586 4.120 0.000 0.000 0.305 335 V C -1.433 174.890 176.094 0.381 0.000 1.043 335 V CA -0.628 61.775 62.300 0.171 0.000 0.888 335 V CB 1.974 33.844 31.823 0.079 0.000 0.995 335 V HN 0.715 nan 8.190 nan 0.000 0.429 336 F N 5.580 125.666 119.950 0.227 0.000 2.388 336 F HA 0.712 5.240 4.527 0.000 0.000 0.358 336 F C 0.018 176.128 175.800 0.516 0.000 1.122 336 F CA -0.432 57.729 58.000 0.268 0.000 1.056 336 F CB 0.561 39.646 39.000 0.142 0.000 1.155 336 F HN 0.791 nan 8.300 nan 0.000 0.461 337 H N 2.292 121.451 119.070 0.147 0.000 2.894 337 H HA 0.491 5.047 4.556 0.000 0.000 0.368 337 H C -1.266 173.751 175.328 -0.519 0.000 1.181 337 H CA -1.082 54.973 56.048 0.012 0.000 1.146 337 H CB 1.044 30.818 29.762 0.019 0.000 1.839 337 H HN 0.586 nan 8.280 nan 0.000 0.557 338 Q N 0.914 120.244 119.800 -0.784 0.000 2.260 338 Q HA 0.495 4.835 4.340 0.000 0.000 0.238 338 Q C -1.197 174.510 176.000 -0.488 0.000 0.948 338 Q CA -0.865 54.203 55.803 -1.225 0.000 0.895 338 Q CB 0.966 28.927 28.738 -1.296 0.000 1.218 338 Q HN 0.668 nan 8.270 nan 0.000 0.470 339 L N 2.043 122.982 121.223 -0.474 0.000 2.354 339 L HA 0.380 4.720 4.340 0.000 0.000 0.264 339 L C 0.478 177.228 176.870 -0.200 0.000 1.008 339 L CA -0.662 54.008 54.840 -0.282 0.000 0.819 339 L CB 2.019 43.918 42.059 -0.266 0.000 1.339 339 L HN 0.670 nan 8.230 nan 0.000 0.420 340 V N -0.469 119.365 119.914 -0.133 0.000 3.643 340 V HA 0.183 4.303 4.120 0.000 0.000 0.280 340 V C 0.390 176.466 176.094 -0.029 0.000 1.351 340 V CA -0.023 62.233 62.300 -0.072 0.000 1.073 340 V CB 0.574 32.365 31.823 -0.053 0.000 0.863 340 V HN 0.437 nan 8.190 nan 0.000 0.436 341 V N -2.804 117.095 119.914 -0.025 0.000 2.966 341 V HA 0.738 4.858 4.120 0.000 0.000 0.317 341 V C -2.655 173.456 176.094 0.027 0.000 1.070 341 V CA -2.668 59.650 62.300 0.030 0.000 1.008 341 V CB 0.688 32.565 31.823 0.090 0.000 1.070 341 V HN 0.172 nan 8.190 nan 0.000 0.457 342 P HA 0.147 nan 4.420 nan 0.000 0.267 342 P C 0.599 177.936 177.300 0.063 0.000 1.205 342 P CA -0.185 62.939 63.100 0.041 0.000 0.765 342 P CB 0.735 32.453 31.700 0.030 0.000 0.828 343 L N 4.769 126.026 121.223 0.057 0.000 2.021 343 L HA -0.252 4.089 4.340 0.000 0.000 0.215 343 L C 2.124 179.043 176.870 0.082 0.000 1.074 343 L CA 2.181 57.075 54.840 0.089 0.000 0.760 343 L CB -0.995 41.104 42.059 0.067 0.000 0.889 343 L HN 0.231 nan 8.230 nan 0.000 0.433 344 K N -0.238 120.177 120.400 0.024 0.000 2.063 344 K HA -0.193 4.127 4.320 0.000 0.000 0.208 344 K C 1.738 178.292 176.600 -0.077 0.000 1.048 344 K CA 1.999 58.270 56.287 -0.026 0.000 0.928 344 K CB -0.513 31.964 32.500 -0.038 0.000 0.713 344 K HN 0.461 nan 8.250 nan 0.000 0.442 345 D N -0.812 119.546 120.400 -0.070 0.000 2.117 345 D HA -0.171 4.469 4.640 0.000 0.000 0.197 345 D C 1.730 177.951 176.300 -0.132 0.000 0.987 345 D CA 1.109 54.991 54.000 -0.196 0.000 0.829 345 D CB -0.439 40.317 40.800 -0.073 0.000 0.961 345 D HN 0.268 nan 8.370 nan 0.000 0.460 346 Y N 1.668 121.956 120.300 -0.021 0.000 2.145 346 Y HA -0.200 4.351 4.550 0.000 0.000 0.286 346 Y C 2.304 178.253 175.900 0.082 0.000 1.145 346 Y CA 1.649 59.818 58.100 0.115 0.000 1.148 346 Y CB -0.362 38.174 38.460 0.127 0.000 0.981 346 Y HN -0.011 nan 8.280 nan 0.000 0.507 347 Q N -0.998 118.778 119.800 -0.039 0.000 2.096 347 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 347 Q C 2.138 178.045 176.000 -0.155 0.000 0.982 347 Q CA 2.415 58.144 55.803 -0.123 0.000 0.850 347 Q CB -0.351 28.352 28.738 -0.059 0.000 0.901 347 Q HN 0.425 nan 8.270 nan 0.000 0.422 348 T N -0.156 114.276 114.554 -0.204 0.000 2.737 348 T HA -0.105 4.245 4.350 0.000 0.000 0.265 348 T C 0.516 175.056 174.700 -0.266 0.000 1.038 348 T CA 0.920 62.864 62.100 -0.260 0.000 1.144 348 T CB -0.341 68.308 68.868 -0.364 0.000 0.866 348 T HN 0.369 nan 8.240 nan 0.000 0.434 352 D N 1.431 121.865 120.400 0.057 0.000 2.218 352 D HA 0.055 4.695 4.640 0.000 0.000 0.204 352 D C 1.707 178.111 176.300 0.173 0.000 0.976 352 D CA 1.540 55.596 54.000 0.093 0.000 0.853 352 D CB -0.192 40.658 40.800 0.084 0.000 0.939 352 D HN 0.581 nan 8.370 nan 0.000 0.481 353 A N -0.395 122.575 122.820 0.251 0.000 2.251 353 A HA 0.451 4.771 4.320 0.000 0.000 0.209 353 A C 1.581 179.361 177.584 0.327 0.000 1.187 353 A CA 0.828 53.077 52.037 0.352 0.000 0.823 353 A CB 0.012 19.304 19.000 0.487 0.000 0.846 353 A HN 0.221 nan 8.150 nan 0.000 0.486 354 G N -1.549 107.358 108.800 0.179 0.000 2.140 354 G HA2 -0.084 3.876 3.960 0.000 0.000 0.211 354 G HA3 -0.084 3.876 3.960 0.000 0.000 0.211 354 G C -0.221 174.707 174.900 0.046 0.000 1.013 354 G CA -0.013 45.132 45.100 0.075 0.000 0.705 354 G HN 0.956 nan 8.290 nan 0.000 0.508 355 V N 1.187 121.147 119.914 0.077 0.000 2.524 355 V HA 0.546 4.667 4.120 0.000 0.000 0.297 355 V C 0.288 176.376 176.094 -0.010 0.000 1.035 355 V CA -0.807 61.523 62.300 0.050 0.000 0.867 355 V CB 1.811 33.697 31.823 0.105 0.000 1.004 355 V HN 0.316 nan 8.190 nan 0.000 0.426 356 L N 6.546 127.746 121.223 -0.038 0.000 2.265 356 L HA 0.623 4.963 4.340 0.000 0.000 0.289 356 L C 0.129 176.938 176.870 -0.102 0.000 1.033 356 L CA -0.271 54.518 54.840 -0.084 0.000 0.814 356 L CB 1.089 43.083 42.059 -0.110 0.000 1.203 356 L HN 0.667 nan 8.230 nan 0.000 0.423 357 I N -0.437 120.076 120.570 -0.095 0.000 3.501 357 I HA 0.769 4.940 4.170 0.000 0.000 0.297 357 I C 0.791 176.865 176.117 -0.071 0.000 1.199 357 I CA -0.857 60.409 61.300 -0.056 0.000 0.987 357 I CB 1.144 39.139 38.000 -0.008 0.000 1.365 357 I HN 0.472 nan 8.210 nan 0.000 0.574 358 G N 1.022 109.836 108.800 0.024 0.000 2.554 358 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 358 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 358 G C 0.075 175.006 174.900 0.052 0.000 1.259 358 G CA -0.696 44.464 45.100 0.099 0.000 0.843 358 G HN 0.941 nan 8.290 nan 0.000 0.582 359 R N 0.451 120.922 120.500 -0.048 0.000 2.822 359 R HA 0.549 4.889 4.340 0.000 0.000 0.277 359 R C 0.450 176.533 176.300 -0.361 0.000 1.102 359 R CA -0.095 55.879 56.100 -0.211 0.000 1.207 359 R CB 0.218 30.350 30.300 -0.281 0.000 1.139 359 R HN 0.510 nan 8.270 nan 0.000 0.557 360 A N 0.729 123.360 122.820 -0.315 0.000 2.462 360 A HA 0.302 4.623 4.320 0.000 0.000 0.243 360 A C -0.821 176.439 177.584 -0.541 0.000 1.076 360 A CA -0.246 51.651 52.037 -0.233 0.000 0.773 360 A CB -0.272 18.663 19.000 -0.109 0.000 1.010 360 A HN 0.602 nan 8.150 nan 0.000 0.493 361 F N 3.248 123.248 119.950 0.082 0.000 2.531 361 F HA 0.284 4.811 4.527 0.000 0.000 0.333 361 F C -2.034 173.780 175.800 0.023 0.000 1.292 361 F CA -2.131 55.895 58.000 0.044 0.000 1.184 361 F CB 1.108 40.135 39.000 0.045 0.000 1.426 361 F HN 0.346 nan 8.300 nan 0.000 0.559 362 P HA 0.057 nan 4.420 nan 0.000 0.269 362 P C -2.014 175.334 177.300 0.080 0.000 1.209 362 P CA -0.980 62.175 63.100 0.091 0.000 0.776 362 P CB 0.682 32.414 31.700 0.054 0.000 0.876 363 P HA 0.122 nan 4.420 nan 0.000 0.257 363 P C 0.173 177.605 177.300 0.219 0.000 1.325 363 P CA 0.115 63.310 63.100 0.159 0.000 0.850 363 P CB 0.040 31.865 31.700 0.208 0.000 1.324 364 A N 0.897 123.760 122.820 0.072 0.000 3.091 364 A HA 0.151 4.471 4.320 0.000 0.000 0.264 364 A C 0.979 178.736 177.584 0.288 0.000 1.673 364 A CA -0.267 51.815 52.037 0.075 0.000 1.362 364 A CB -0.589 18.164 19.000 -0.412 0.000 1.137 364 A HN -0.068 nan 8.150 nan 0.000 0.617 365 D N 1.020 121.599 120.400 0.299 0.000 2.264 365 D HA -0.117 4.524 4.640 0.000 0.000 0.208 365 D C 0.730 177.153 176.300 0.204 0.000 0.966 365 D CA 1.113 55.241 54.000 0.214 0.000 0.864 365 D CB 0.133 41.033 40.800 0.166 0.000 0.933 365 D HN 0.728 nan 8.370 nan 0.000 0.499 366 N N -0.560 118.316 118.700 0.292 0.000 2.321 366 N HA -0.001 4.739 4.740 0.000 0.000 0.242 366 N C -0.742 174.749 175.510 -0.032 0.000 1.141 366 N CA -0.325 52.803 53.050 0.130 0.000 0.864 366 N CB -0.386 38.155 38.487 0.090 0.000 1.100 366 N HN 0.048 nan 8.380 nan 0.000 0.510 367 W N 0.803 122.019 121.300 -0.141 0.000 2.781 367 W HA 0.598 5.258 4.660 0.000 0.000 0.345 367 W C -0.244 176.025 176.519 -0.418 0.000 1.085 367 W CA -0.728 56.352 57.345 -0.441 0.000 1.198 367 W CB 1.334 30.287 29.460 -0.845 0.000 1.423 367 W HN 0.124 nan 8.180 nan 0.000 0.532 368 C N 0.883 119.959 119.300 -0.373 0.000 2.712 368 C HA 0.825 5.285 4.460 0.000 0.000 0.308 368 C C -0.479 174.478 174.990 -0.055 0.000 1.201 368 C CA -1.358 57.584 59.018 -0.125 0.000 1.554 368 C CB 1.787 29.477 27.740 -0.083 0.000 2.117 368 C HN 0.795 nan 8.230 nan 0.000 0.480 369 R N 2.321 122.991 120.500 0.284 0.000 2.295 369 R HA 0.657 4.997 4.340 0.000 0.000 0.324 369 R C -1.193 175.235 176.300 0.212 0.000 0.968 369 R CA -0.512 55.796 56.100 0.346 0.000 0.837 369 R CB 0.602 31.034 30.300 0.221 0.000 1.133 369 R HN 0.785 nan 8.270 nan 0.000 0.450 370 I N 3.399 124.095 120.570 0.209 0.000 2.355 370 I HA 0.212 4.382 4.170 0.000 0.000 0.288 370 I C 0.184 176.393 176.117 0.153 0.000 0.999 370 I CA -0.487 60.913 61.300 0.167 0.000 1.163 370 I CB 1.417 39.540 38.000 0.206 0.000 1.316 370 I HN 0.555 nan 8.210 nan 0.000 0.454 371 S N 6.507 122.269 115.700 0.104 0.000 2.603 371 S HA 0.516 4.987 4.470 0.000 0.000 0.268 371 S C 0.185 174.818 174.600 0.056 0.000 1.317 371 S CA -0.590 57.670 58.200 0.101 0.000 1.012 371 S CB 1.040 64.283 63.200 0.071 0.000 0.926 371 S HN 0.362 nan 8.310 nan 0.000 0.539 372 L N 2.600 123.832 121.223 0.015 0.000 2.261 372 L HA 0.423 4.763 4.340 0.000 0.000 0.289 372 L C 1.108 177.965 176.870 -0.020 0.000 1.059 372 L CA -0.520 54.301 54.840 -0.032 0.000 0.816 372 L CB 0.324 42.319 42.059 -0.107 0.000 1.191 372 L HN 0.800 nan 8.230 nan 0.000 0.431 373 G N 1.729 110.527 108.800 -0.003 0.000 2.508 373 G HA2 0.363 4.323 3.960 0.000 0.000 0.278 373 G HA3 0.363 4.323 3.960 0.000 0.000 0.278 373 G C 0.194 175.090 174.900 -0.008 0.000 1.389 373 G CA -0.215 44.893 45.100 0.013 0.000 1.050 373 G HN 0.539 nan 8.290 nan 0.000 0.522 374 T N -1.657 112.902 114.554 0.007 0.000 2.802 374 T HA 0.231 4.582 4.350 0.000 0.000 0.305 374 T C -1.557 173.113 174.700 -0.050 0.000 1.053 374 T CA -0.715 61.379 62.100 -0.010 0.000 1.058 374 T CB 1.281 70.165 68.868 0.028 0.000 0.988 374 T HN 0.128 nan 8.240 nan 0.000 0.539 375 P HA -0.107 nan 4.420 nan 0.000 0.215 375 P C 1.882 179.106 177.300 -0.127 0.000 1.153 375 P CA 1.219 64.274 63.100 -0.075 0.000 0.853 375 P CB 0.007 31.677 31.700 -0.051 0.000 0.788 376 Q N -0.398 119.299 119.800 -0.172 0.000 2.124 376 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 376 Q C 0.885 176.487 176.000 -0.664 0.000 0.977 376 Q CA 0.971 56.539 55.803 -0.391 0.000 0.850 376 Q CB -0.293 28.220 28.738 -0.374 0.000 0.901 376 Q HN 0.503 nan 8.270 nan 0.000 0.429 380 W N 0.958 122.148 121.300 -0.183 0.000 2.358 380 W HA -0.067 4.593 4.660 0.000 0.000 0.303 380 W C 1.535 178.026 176.519 -0.046 0.000 1.208 380 W CA 2.525 59.822 57.345 -0.081 0.000 1.274 380 W CB 0.014 29.464 29.460 -0.016 0.000 1.138 380 W HN 0.089 nan 8.180 nan 0.000 0.515 381 V N 0.728 120.792 119.914 0.250 0.000 2.358 381 V HA -0.263 3.857 4.120 0.000 0.000 0.246 381 V C 2.418 178.470 176.094 -0.070 0.000 1.047 381 V CA 1.931 64.300 62.300 0.115 0.000 1.035 381 V CB -1.628 30.277 31.823 0.136 0.000 0.658 381 V HN 0.290 nan 8.190 nan 0.000 0.452 382 A N 0.052 122.831 122.820 -0.068 0.000 1.902 382 A HA -0.257 4.064 4.320 0.000 0.000 0.217 382 A C 1.991 179.490 177.584 -0.142 0.000 1.181 382 A CA 2.095 54.071 52.037 -0.102 0.000 0.623 382 A CB -0.609 18.336 19.000 -0.091 0.000 0.818 382 A HN 0.534 nan 8.150 nan 0.000 0.443 383 D N -0.300 119.994 120.400 -0.178 0.000 2.144 383 D HA -0.021 4.619 4.640 0.000 0.000 0.200 383 D C 1.067 177.202 176.300 -0.274 0.000 0.978 383 D CA 1.122 54.993 54.000 -0.215 0.000 0.833 383 D CB -0.659 39.998 40.800 -0.239 0.000 0.961 383 D HN 0.374 nan 8.370 nan 0.000 0.470 387 E N 0.928 121.129 120.200 0.001 0.000 2.107 387 E HA -0.037 4.314 4.350 0.000 0.000 0.191 387 E C 1.438 178.124 176.600 0.144 0.000 0.982 387 E CA 1.114 57.534 56.400 0.034 0.000 0.809 387 E CB 0.003 29.712 29.700 0.014 0.000 0.756 387 E HN 0.099 nan 8.360 nan 0.000 0.459 388 F N 1.535 121.470 119.950 -0.025 0.000 2.126 388 F HA -0.184 4.343 4.527 0.000 0.000 0.299 388 F C 2.580 178.376 175.800 -0.007 0.000 1.096 388 F CA 1.102 59.130 58.000 0.047 0.000 1.255 388 F CB -0.712 38.437 39.000 0.249 0.000 0.997 388 F HN 0.009 nan 8.300 nan 0.000 0.479 389 R N 1.262 121.874 120.500 0.186 0.000 2.081 389 R HA -0.144 4.196 4.340 0.000 0.000 0.235 389 R C 1.917 178.218 176.300 0.002 0.000 1.131 389 R CA 1.624 57.771 56.100 0.078 0.000 0.960 389 R CB -0.657 29.666 30.300 0.038 0.000 0.856 389 R HN 0.197 nan 8.270 nan 0.000 0.436 390 K N 0.485 120.869 120.400 -0.026 0.000 2.160 390 K HA -0.182 4.138 4.320 0.000 0.000 0.206 390 K C 1.398 177.922 176.600 -0.126 0.000 1.047 390 K CA 1.925 58.169 56.287 -0.071 0.000 0.930 390 K CB -0.137 32.317 32.500 -0.077 0.000 0.720 390 K HN 0.390 nan 8.250 nan 0.000 0.450 391 K N -0.352 119.925 120.400 -0.204 0.000 2.399 391 K HA 0.190 4.510 4.320 0.000 0.000 0.204 391 K C -0.148 176.278 176.600 -0.290 0.000 1.023 391 K CA 0.135 56.215 56.287 -0.345 0.000 1.127 391 K CB 0.666 32.771 32.500 -0.658 0.000 0.856 391 K HN -0.160 nan 8.250 nan 0.000 0.514 392 S N 0.094 115.730 115.700 -0.105 0.000 3.490 392 S HA -0.104 4.366 4.470 0.000 0.000 0.301 392 S C 0.020 174.721 174.600 0.169 0.000 1.233 392 S CA 0.912 59.124 58.200 0.019 0.000 0.914 392 S CB -1.496 61.714 63.200 0.016 0.000 1.047 392 S HN 0.587 nan 8.310 nan 0.000 0.602 393 W N 0.788 122.035 121.300 -0.089 0.000 3.047 393 W HA 0.584 5.245 4.660 0.000 0.000 0.250 393 W C 1.031 177.674 176.519 0.206 0.000 1.314 393 W CA -0.430 56.847 57.345 -0.113 0.000 1.540 393 W CB -0.119 28.953 29.460 -0.646 0.000 1.127 393 W HN 0.460 nan 8.180 nan 0.000 0.679 394 I N 0.000 120.797 120.570 0.378 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.422 61.300 0.203 0.000 1.566 394 I CB 0.000 38.130 38.000 0.217 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494