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 1xng_1_A DATA FIRST_RESID 3 DATA SEQUENCE KDYQKLIVYL CDFLEKEVQK RGFKKVVYGL SGGLDSAVVG VLCQKVFKEN DATA SEQUENCE AHALLMPSSV SMPENKTDAL NLCEKFSIPY TEYSIAPYDA IFSSHFKDAS DATA SEQUENCE LTRKGNFCAR LRMAFLYDYS LKSDSLVIGT SNKSERMLGY GTLFGDLACA DATA SEQUENCE INPIGELFKT EVYELARRLN IPKKILNKPP SADLFVGQSD EKDLGYPYSV DATA SEQUENCE IDPLLKDIEA LFQTKPIDTE TLAQLGYDEI LVKNITSRIQ KNAFKLELPA DATA SEQUENCE IAKRF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.707 176.600 0.178 0.000 0.988 3 K CA 0.000 56.409 56.287 0.203 0.000 0.838 3 K CB 0.000 32.581 32.500 0.135 0.000 1.064 4 D N 0.509 120.911 120.400 0.002 0.000 2.994 4 D HA 0.422 5.083 4.640 0.036 0.000 0.240 4 D C 0.796 177.063 176.300 -0.056 0.000 1.195 4 D CA -0.007 53.984 54.000 -0.014 0.000 0.957 4 D CB -0.928 39.839 40.800 -0.055 0.000 1.105 4 D HN 0.508 nan 8.370 nan 0.000 0.477 5 Y N 0.059 120.353 120.300 -0.010 0.000 2.509 5 Y HA -0.084 4.487 4.550 0.036 0.000 0.293 5 Y C 2.647 178.547 175.900 -0.000 0.000 1.133 5 Y CA 0.773 58.868 58.100 -0.008 0.000 1.283 5 Y CB 0.266 38.716 38.460 -0.017 0.000 1.001 5 Y HN 0.298 nan 8.280 nan 0.000 0.555 6 Q N 0.171 120.052 119.800 0.136 0.000 2.167 6 Q HA -0.173 4.189 4.340 0.036 0.000 0.202 6 Q C 2.031 178.066 176.000 0.058 0.000 0.970 6 Q CA 1.088 56.941 55.803 0.083 0.000 0.855 6 Q CB -0.173 28.601 28.738 0.061 0.000 0.911 6 Q HN 0.326 nan 8.270 nan 0.000 0.438 7 K N 0.786 121.207 120.400 0.035 0.000 2.057 7 K HA -0.101 4.241 4.320 0.036 0.000 0.206 7 K C 1.954 178.581 176.600 0.045 0.000 1.050 7 K CA 0.452 56.751 56.287 0.020 0.000 0.935 7 K CB -0.328 32.157 32.500 -0.024 0.000 0.715 7 K HN 0.076 nan 8.250 nan 0.000 0.439 8 L N 0.738 121.974 121.223 0.022 0.000 2.056 8 L HA -0.038 4.324 4.340 0.036 0.000 0.207 8 L C 1.740 178.689 176.870 0.131 0.000 1.078 8 L CA 1.573 56.449 54.840 0.060 0.000 0.749 8 L CB -0.290 41.763 42.059 -0.011 0.000 0.901 8 L HN 0.212 nan 8.230 nan 0.000 0.433 9 I N -1.538 119.090 120.570 0.098 0.000 2.208 9 I HA -0.291 3.901 4.170 0.036 0.000 0.245 9 I C 2.328 178.483 176.117 0.063 0.000 1.097 9 I CA 1.260 62.604 61.300 0.074 0.000 1.363 9 I CB -0.420 37.615 38.000 0.059 0.000 1.051 9 I HN 0.089 nan 8.210 nan 0.000 0.413 10 V N 0.320 120.277 119.914 0.072 0.000 2.343 10 V HA -0.324 3.817 4.120 0.036 0.000 0.247 10 V C 2.308 178.451 176.094 0.082 0.000 1.051 10 V CA 2.049 64.384 62.300 0.058 0.000 1.036 10 V CB -0.860 30.998 31.823 0.058 0.000 0.654 10 V HN 0.431 nan 8.190 nan 0.000 0.451 11 Y N 0.744 121.046 120.300 0.004 0.000 2.128 11 Y HA -0.232 4.339 4.550 0.036 0.000 0.284 11 Y C 2.182 178.108 175.900 0.043 0.000 1.154 11 Y CA 1.781 59.889 58.100 0.013 0.000 1.149 11 Y CB -0.359 38.092 38.460 -0.016 0.000 0.976 11 Y HN 0.156 nan 8.280 nan 0.000 0.505 12 L N -1.254 119.923 121.223 -0.078 0.000 2.093 12 L HA -0.252 4.110 4.340 0.036 0.000 0.208 12 L C 2.612 179.456 176.870 -0.043 0.000 1.085 12 L CA 1.135 55.892 54.840 -0.137 0.000 0.755 12 L CB -0.882 41.169 42.059 -0.012 0.000 0.904 12 L HN 0.353 nan 8.230 nan 0.000 0.435 13 C N -0.414 118.861 119.300 -0.041 0.000 2.446 13 C HA -0.182 4.300 4.460 0.036 0.000 0.277 13 C C 2.630 177.566 174.990 -0.090 0.000 1.275 13 C CA 0.806 59.783 59.018 -0.067 0.000 1.727 13 C CB -0.694 27.003 27.740 -0.072 0.000 2.010 13 C HN 0.590 nan 8.230 nan 0.000 0.486 14 D N -0.122 120.232 120.400 -0.077 0.000 2.144 14 D HA -0.179 4.483 4.640 0.036 0.000 0.199 14 D C 1.961 178.216 176.300 -0.075 0.000 0.984 14 D CA 1.230 55.186 54.000 -0.074 0.000 0.834 14 D CB -0.258 40.516 40.800 -0.043 0.000 0.955 14 D HN 0.484 nan 8.370 nan 0.000 0.465 15 F N 1.499 121.286 119.950 -0.271 0.000 2.069 15 F HA -0.163 4.386 4.527 0.036 0.000 0.298 15 F C 2.287 178.018 175.800 -0.116 0.000 1.113 15 F CA 1.244 59.094 58.000 -0.249 0.000 1.214 15 F CB -0.564 38.201 39.000 -0.391 0.000 0.978 15 F HN -0.088 nan 8.300 nan 0.000 0.474 16 L N 0.181 121.350 121.223 -0.091 0.000 2.012 16 L HA -0.235 4.127 4.340 0.036 0.000 0.210 16 L C 2.597 179.443 176.870 -0.039 0.000 1.073 16 L CA 2.029 56.821 54.840 -0.080 0.000 0.748 16 L CB -0.870 41.241 42.059 0.086 0.000 0.891 16 L HN 0.284 nan 8.230 nan 0.000 0.431 17 E N 0.062 120.184 120.200 -0.130 0.000 2.031 17 E HA -0.236 4.135 4.350 0.036 0.000 0.193 17 E C 2.232 178.807 176.600 -0.042 0.000 0.994 17 E CA 1.140 57.472 56.400 -0.113 0.000 0.800 17 E CB 0.201 29.795 29.700 -0.176 0.000 0.752 17 E HN 0.217 nan 8.360 nan 0.000 0.447 18 K N 0.509 120.847 120.400 -0.103 0.000 2.026 18 K HA -0.148 4.194 4.320 0.036 0.000 0.208 18 K C 2.030 178.555 176.600 -0.125 0.000 1.048 18 K CA 1.132 57.362 56.287 -0.095 0.000 0.929 18 K CB -0.264 32.179 32.500 -0.094 0.000 0.713 18 K HN 0.201 nan 8.250 nan 0.000 0.439 19 E N 0.648 120.683 120.200 -0.275 0.000 2.110 19 E HA -0.106 4.265 4.350 0.036 0.000 0.193 19 E C 2.203 178.725 176.600 -0.130 0.000 0.988 19 E CA 0.694 56.920 56.400 -0.290 0.000 0.804 19 E CB -0.238 29.088 29.700 -0.622 0.000 0.745 19 E HN 0.026 nan 8.360 nan 0.000 0.458 20 V N 1.250 121.133 119.914 -0.052 0.000 2.379 20 V HA -0.219 3.923 4.120 0.036 0.000 0.245 20 V C 2.612 178.774 176.094 0.114 0.000 1.044 20 V CA 1.713 64.035 62.300 0.038 0.000 1.036 20 V CB -0.444 31.455 31.823 0.126 0.000 0.664 20 V HN 0.248 nan 8.190 nan 0.000 0.453 21 Q N 0.985 120.844 119.800 0.098 0.000 2.046 21 Q HA -0.259 4.103 4.340 0.036 0.000 0.200 21 Q C 2.316 178.354 176.000 0.063 0.000 0.975 21 Q CA 2.098 57.953 55.803 0.087 0.000 0.836 21 Q CB -0.146 28.626 28.738 0.058 0.000 0.896 21 Q HN 0.787 nan 8.270 nan 0.000 0.428 22 K N -0.310 120.110 120.400 0.033 0.000 2.281 22 K HA -0.163 4.179 4.320 0.036 0.000 0.203 22 K C 1.568 178.201 176.600 0.055 0.000 1.046 22 K CA 1.344 57.647 56.287 0.027 0.000 0.938 22 K CB -0.137 32.364 32.500 0.002 0.000 0.737 22 K HN 0.128 nan 8.250 nan 0.000 0.458 23 R N 0.029 120.590 120.500 0.101 0.000 2.317 23 R HA 0.074 4.436 4.340 0.036 0.000 0.208 23 R C 0.617 177.067 176.300 0.250 0.000 0.914 23 R CA 0.453 56.665 56.100 0.187 0.000 1.060 23 R CB 0.435 30.858 30.300 0.206 0.000 1.015 23 R HN 0.560 nan 8.270 nan 0.000 0.498 24 G N 0.391 109.270 108.800 0.131 0.000 2.132 24 G HA2 -0.269 3.712 3.960 0.036 0.000 0.234 24 G HA3 -0.269 3.712 3.960 0.036 0.000 0.234 24 G C -0.140 174.655 174.900 -0.176 0.000 0.989 24 G CA -0.226 44.854 45.100 -0.033 0.000 0.676 24 G HN 0.174 nan 8.290 nan 0.000 0.522 25 F N -0.760 119.175 119.950 -0.025 0.000 2.557 25 F HA 0.744 5.293 4.527 0.037 0.000 0.336 25 F C 1.279 177.064 175.800 -0.025 0.000 1.058 25 F CA -0.904 57.071 58.000 -0.042 0.000 0.988 25 F CB 1.716 40.669 39.000 -0.077 0.000 1.275 25 F HN -0.149 nan 8.300 nan 0.000 0.488 26 K N 0.479 120.974 120.400 0.157 0.000 2.582 26 K HA 0.233 4.575 4.320 0.036 0.000 0.204 26 K C -0.698 175.910 176.600 0.013 0.000 1.221 26 K CA -0.100 56.255 56.287 0.114 0.000 1.048 26 K CB 1.085 33.643 32.500 0.097 0.000 1.011 26 K HN 0.469 nan 8.250 nan 0.000 0.597 27 K N 1.470 121.835 120.400 -0.060 0.000 2.469 27 K HA 0.479 4.821 4.320 0.036 0.000 0.254 27 K C -0.904 175.531 176.600 -0.276 0.000 0.939 27 K CA -0.872 55.322 56.287 -0.155 0.000 0.812 27 K CB 3.000 35.497 32.500 -0.005 0.000 1.301 27 K HN -0.092 nan 8.250 nan 0.000 0.433 28 V N -1.670 118.050 119.914 -0.324 0.000 3.078 28 V HA 0.802 4.944 4.120 0.036 0.000 0.311 28 V C -1.215 174.837 176.094 -0.069 0.000 1.138 28 V CA -0.803 61.341 62.300 -0.259 0.000 1.007 28 V CB 1.904 33.498 31.823 -0.382 0.000 1.045 28 V HN 0.537 nan 8.190 nan 0.000 0.432 29 V N 3.507 123.384 119.914 -0.062 0.000 3.007 29 V HA 0.953 5.094 4.120 0.036 0.000 0.311 29 V C -1.503 174.556 176.094 -0.058 0.000 1.120 29 V CA -0.348 61.874 62.300 -0.129 0.000 0.980 29 V CB 2.280 33.988 31.823 -0.190 0.000 1.033 29 V HN 1.609 nan 8.190 nan 0.000 0.429 30 Y N 2.017 122.249 120.300 -0.113 0.000 2.656 30 Y HA 0.848 5.420 4.550 0.036 0.000 0.334 30 Y C -0.100 175.755 175.900 -0.076 0.000 1.179 30 Y CA -0.776 57.271 58.100 -0.089 0.000 1.050 30 Y CB 1.214 39.636 38.460 -0.064 0.000 1.308 30 Y HN 0.850 nan 8.280 nan 0.000 0.456 31 G N 2.348 111.201 108.800 0.088 0.000 2.339 31 G HA2 0.490 4.472 3.960 0.036 0.000 0.287 31 G HA3 0.490 4.472 3.960 0.036 0.000 0.287 31 G C -1.531 173.448 174.900 0.131 0.000 1.163 31 G CA -0.595 44.523 45.100 0.031 0.000 0.872 31 G HN 0.640 nan 8.290 nan 0.000 0.464 32 L N 3.755 125.009 121.223 0.052 0.000 2.294 32 L HA 0.358 4.720 4.340 0.036 0.000 0.283 32 L C 1.167 178.049 176.870 0.020 0.000 1.015 32 L CA -0.307 54.587 54.840 0.090 0.000 0.831 32 L CB 1.432 43.537 42.059 0.076 0.000 1.217 32 L HN 0.618 nan 8.230 nan 0.000 0.420 33 S N 1.876 117.589 115.700 0.022 0.000 2.503 33 S HA 0.228 4.720 4.470 0.036 0.000 0.215 33 S C 1.160 175.755 174.600 -0.009 0.000 1.003 33 S CA 0.384 58.585 58.200 0.001 0.000 0.910 33 S CB 0.509 63.711 63.200 0.003 0.000 0.790 33 S HN 1.120 nan 8.310 nan 0.000 0.514 34 G N 0.375 109.171 108.800 -0.007 0.000 2.179 34 G HA2 -0.037 3.945 3.960 0.036 0.000 0.220 34 G HA3 -0.037 3.945 3.960 0.036 0.000 0.220 34 G C 0.394 175.292 174.900 -0.003 0.000 0.990 34 G CA -0.221 44.872 45.100 -0.011 0.000 0.646 34 G HN 1.010 nan 8.290 nan 0.000 0.517 35 G N -0.807 107.992 108.800 -0.000 0.000 2.557 35 G HA2 0.617 4.599 3.960 0.036 0.000 0.292 35 G HA3 0.617 4.599 3.960 0.036 0.000 0.292 35 G C 1.091 175.991 174.900 -0.000 0.000 1.237 35 G CA 0.089 45.192 45.100 0.005 0.000 0.978 35 G HN 0.776 nan 8.290 nan 0.000 0.498 36 L N -0.348 120.880 121.223 0.008 0.000 1.994 36 L HA -0.023 4.339 4.340 0.036 0.000 0.208 36 L C 2.340 179.193 176.870 -0.028 0.000 1.071 36 L CA 2.292 57.134 54.840 0.003 0.000 0.745 36 L CB -0.507 41.575 42.059 0.038 0.000 0.892 36 L HN 0.517 nan 8.230 nan 0.000 0.431 37 D N -0.640 119.741 120.400 -0.031 0.000 2.092 37 D HA -0.200 4.462 4.640 0.036 0.000 0.193 37 D C 2.399 178.656 176.300 -0.071 0.000 0.994 37 D CA 1.831 55.800 54.000 -0.052 0.000 0.828 37 D CB -0.505 40.267 40.800 -0.046 0.000 0.963 37 D HN 0.560 nan 8.370 nan 0.000 0.450 38 S N 0.293 115.963 115.700 -0.049 0.000 2.423 38 S HA 0.011 4.503 4.470 0.036 0.000 0.231 38 S C 2.077 176.614 174.600 -0.105 0.000 1.014 38 S CA 1.004 59.171 58.200 -0.054 0.000 0.965 38 S CB -0.222 62.997 63.200 0.031 0.000 0.785 38 S HN 0.264 nan 8.310 nan 0.000 0.495 39 A N 1.587 124.353 122.820 -0.090 0.000 1.898 39 A HA 0.115 4.457 4.320 0.036 0.000 0.216 39 A C 2.396 179.851 177.584 -0.216 0.000 1.181 39 A CA 1.476 53.434 52.037 -0.132 0.000 0.620 39 A CB -1.088 17.855 19.000 -0.095 0.000 0.819 39 A HN 0.431 nan 8.150 nan 0.000 0.442 40 V N -0.287 119.522 119.914 -0.175 0.000 2.295 40 V HA -0.229 3.912 4.120 0.036 0.000 0.246 40 V C 2.587 178.549 176.094 -0.220 0.000 1.049 40 V CA 2.044 64.235 62.300 -0.182 0.000 1.024 40 V CB -0.685 31.067 31.823 -0.119 0.000 0.648 40 V HN 0.372 nan 8.190 nan 0.000 0.447 41 V N 0.791 120.558 119.914 -0.245 0.000 2.407 41 V HA -0.169 3.973 4.120 0.036 0.000 0.248 41 V C 2.604 178.382 176.094 -0.527 0.000 1.055 41 V CA 2.101 64.206 62.300 -0.324 0.000 1.049 41 V CB -1.367 30.259 31.823 -0.328 0.000 0.662 41 V HN 0.615 nan 8.190 nan 0.000 0.455 42 G N -0.212 108.208 108.800 -0.633 0.000 2.421 42 G HA2 -0.197 3.785 3.960 0.036 0.000 0.216 42 G HA3 -0.197 3.785 3.960 0.036 0.000 0.216 42 G C 1.667 176.385 174.900 -0.302 0.000 1.171 42 G CA 1.216 45.944 45.100 -0.621 0.000 0.775 42 G HN 0.384 nan 8.290 nan 0.000 0.543 43 V N 0.906 120.603 119.914 -0.361 0.000 2.358 43 V HA -0.097 4.044 4.120 0.036 0.000 0.246 43 V C 2.912 178.889 176.094 -0.195 0.000 1.047 43 V CA 1.330 63.392 62.300 -0.397 0.000 1.035 43 V CB -0.387 31.058 31.823 -0.630 0.000 0.658 43 V HN 0.333 nan 8.190 nan 0.000 0.452 44 L N -0.857 120.261 121.223 -0.175 0.000 2.046 44 L HA -0.210 4.152 4.340 0.036 0.000 0.208 44 L C 2.583 179.421 176.870 -0.054 0.000 1.077 44 L CA 1.545 56.326 54.840 -0.098 0.000 0.747 44 L CB -0.698 41.310 42.059 -0.086 0.000 0.896 44 L HN 0.381 nan 8.230 nan 0.000 0.432 45 C N -1.033 118.248 119.300 -0.032 0.000 2.435 45 C HA -0.127 4.355 4.460 0.036 0.000 0.279 45 C C 2.828 177.936 174.990 0.196 0.000 1.321 45 C CA 0.304 59.420 59.018 0.164 0.000 1.752 45 C CB -0.666 27.190 27.740 0.194 0.000 1.959 45 C HN 0.536 nan 8.230 nan 0.000 0.500 46 Q N 1.580 121.441 119.800 0.102 0.000 2.119 46 Q HA -0.142 4.219 4.340 0.036 0.000 0.201 46 Q C 2.039 178.085 176.000 0.076 0.000 0.972 46 Q CA 1.567 57.445 55.803 0.125 0.000 0.847 46 Q CB -0.178 28.630 28.738 0.117 0.000 0.903 46 Q HN 0.635 nan 8.270 nan 0.000 0.433 47 K N -0.600 119.812 120.400 0.021 0.000 2.148 47 K HA -0.069 4.273 4.320 0.036 0.000 0.204 47 K C 2.092 178.642 176.600 -0.084 0.000 1.050 47 K CA 1.296 57.577 56.287 -0.010 0.000 0.942 47 K CB 0.212 32.701 32.500 -0.018 0.000 0.724 47 K HN 0.039 nan 8.250 nan 0.000 0.446 48 V N -0.218 119.582 119.914 -0.189 0.000 2.426 48 V HA -0.072 4.070 4.120 0.036 0.000 0.242 48 V C 1.366 177.136 176.094 -0.539 0.000 1.036 48 V CA 1.377 63.394 62.300 -0.472 0.000 1.044 48 V CB -0.226 31.087 31.823 -0.850 0.000 0.688 48 V HN 0.161 nan 8.190 nan 0.000 0.462 49 F N -1.076 118.896 119.950 0.036 0.000 2.678 49 F HA 0.338 4.887 4.527 0.037 0.000 0.305 49 F C 1.394 177.229 175.800 0.059 0.000 1.090 49 F CA -0.429 57.600 58.000 0.049 0.000 1.272 49 F CB 0.058 39.094 39.000 0.061 0.000 1.060 49 F HN -0.135 nan 8.300 nan 0.000 0.576 50 K N 0.766 121.277 120.400 0.185 0.000 1.699 50 K HA -0.349 3.992 4.320 0.036 0.000 0.127 50 K C 1.129 177.830 176.600 0.168 0.000 1.157 50 K CA 2.024 58.398 56.287 0.146 0.000 0.341 50 K CB -1.250 31.312 32.500 0.104 0.000 0.645 50 K HN 0.326 nan 8.250 nan 0.000 0.848 51 E N 1.519 121.802 120.200 0.138 0.000 2.472 51 E HA -0.052 4.320 4.350 0.036 0.000 0.200 51 E C 1.172 177.864 176.600 0.153 0.000 1.046 51 E CA 0.320 56.797 56.400 0.129 0.000 0.871 51 E CB -0.168 29.591 29.700 0.098 0.000 0.806 51 E HN 0.246 nan 8.360 nan 0.000 0.533 52 N N 0.478 119.286 118.700 0.180 0.000 2.398 52 N HA 0.036 4.798 4.740 0.036 0.000 0.188 52 N C -0.355 175.238 175.510 0.138 0.000 1.122 52 N CA 0.178 53.325 53.050 0.161 0.000 0.866 52 N CB 0.619 39.212 38.487 0.176 0.000 0.970 52 N HN 0.006 nan 8.380 nan 0.000 0.462 53 A N 0.308 123.251 122.820 0.206 0.000 2.288 53 A HA 0.356 4.698 4.320 0.036 0.000 0.320 53 A C -0.763 176.933 177.584 0.187 0.000 1.217 53 A CA -0.493 51.671 52.037 0.211 0.000 0.840 53 A CB 0.936 20.149 19.000 0.355 0.000 1.179 53 A HN 0.218 nan 8.150 nan 0.000 0.504 54 H N 1.965 121.017 119.070 -0.030 0.000 2.489 54 H HA 0.644 5.222 4.556 0.036 0.000 0.343 54 H C -0.495 174.471 175.328 -0.602 0.000 1.086 54 H CA -0.066 55.866 56.048 -0.194 0.000 1.198 54 H CB 1.839 31.507 29.762 -0.156 0.000 1.490 54 H HN 0.796 nan 8.280 nan 0.000 0.504 55 A N 5.751 128.134 122.820 -0.727 0.000 2.290 55 A HA 0.420 4.762 4.320 0.036 0.000 0.310 55 A C -0.802 176.526 177.584 -0.426 0.000 1.202 55 A CA -0.684 50.863 52.037 -0.817 0.000 0.837 55 A CB 0.510 19.267 19.000 -0.404 0.000 1.139 55 A HN 0.673 nan 8.150 nan 0.000 0.509 56 L N 3.393 124.381 121.223 -0.390 0.000 2.319 56 L HA 0.455 4.817 4.340 0.036 0.000 0.281 56 L C -1.598 175.216 176.870 -0.093 0.000 1.005 56 L CA -0.855 53.865 54.840 -0.200 0.000 0.828 56 L CB 1.232 43.133 42.059 -0.262 0.000 1.227 56 L HN 0.620 nan 8.230 nan 0.000 0.415 57 L N 6.114 127.326 121.223 -0.019 0.000 2.264 57 L HA 0.449 4.811 4.340 0.036 0.000 0.289 57 L C -0.055 176.829 176.870 0.023 0.000 1.044 57 L CA 0.307 55.142 54.840 -0.007 0.000 0.807 57 L CB 1.390 43.436 42.059 -0.021 0.000 1.192 57 L HN 0.590 nan 8.230 nan 0.000 0.425 58 M N 5.699 125.308 119.600 0.015 0.000 2.488 58 M HA 0.305 4.806 4.480 0.036 0.000 0.204 58 M C -2.424 173.872 176.300 -0.006 0.000 0.969 58 M CA -1.452 53.856 55.300 0.014 0.000 0.720 58 M CB 1.117 33.752 32.600 0.058 0.000 1.427 58 M HN 0.267 nan 8.290 nan 0.000 0.427 59 P HA 0.137 nan 4.420 nan 0.000 0.272 59 P C -0.340 176.953 177.300 -0.012 0.000 1.223 59 P CA 0.136 63.227 63.100 -0.015 0.000 0.784 59 P CB 1.177 32.866 31.700 -0.018 0.000 0.923 60 S N 0.526 116.232 115.700 0.010 0.000 2.713 60 S HA 0.301 4.793 4.470 0.036 0.000 0.296 60 S C 1.359 175.981 174.600 0.037 0.000 1.114 60 S CA -0.433 57.787 58.200 0.034 0.000 0.997 60 S CB 0.180 63.412 63.200 0.054 0.000 1.249 60 S HN 0.345 nan 8.310 nan 0.000 0.534 61 S N 0.072 115.809 115.700 0.061 0.000 2.489 61 S HA 0.002 4.494 4.470 0.036 0.000 0.228 61 S C 1.516 176.152 174.600 0.060 0.000 0.995 61 S CA 0.798 59.033 58.200 0.058 0.000 0.934 61 S CB -0.434 62.812 63.200 0.077 0.000 0.771 61 S HN 0.850 nan 8.310 nan 0.000 0.522 62 V N -2.103 117.853 119.914 0.070 0.000 3.605 62 V HA 0.342 4.484 4.120 0.036 0.000 0.284 62 V C 0.383 176.506 176.094 0.049 0.000 1.386 62 V CA -0.469 61.875 62.300 0.074 0.000 1.053 62 V CB -0.161 31.732 31.823 0.117 0.000 0.857 62 V HN 0.120 nan 8.190 nan 0.000 0.436 63 S N 2.743 118.462 115.700 0.032 0.000 2.546 63 S HA 0.333 4.824 4.470 0.036 0.000 0.290 63 S C 0.159 174.763 174.600 0.007 0.000 1.290 63 S CA 0.235 58.442 58.200 0.011 0.000 1.069 63 S CB 0.181 63.384 63.200 0.005 0.000 0.846 63 S HN 0.521 nan 8.310 nan 0.000 0.495 64 M N 5.039 124.637 119.600 -0.002 0.000 2.217 64 M HA 0.097 4.599 4.480 0.036 0.000 0.352 64 M C -1.438 174.860 176.300 -0.003 0.000 1.376 64 M CA -1.777 53.523 55.300 -0.001 0.000 1.107 64 M CB 0.377 32.972 32.600 -0.007 0.000 1.723 64 M HN 0.413 nan 8.290 nan 0.000 0.461 65 P HA -0.221 nan 4.420 nan 0.000 0.216 65 P C 1.374 178.670 177.300 -0.006 0.000 1.157 65 P CA 2.295 65.394 63.100 -0.002 0.000 0.880 65 P CB -0.017 31.684 31.700 0.002 0.000 0.791 66 E N -0.101 120.097 120.200 -0.004 0.000 2.097 66 E HA -0.314 4.057 4.350 0.036 0.000 0.196 66 E C 1.760 178.354 176.600 -0.010 0.000 1.000 66 E CA 2.140 58.537 56.400 -0.005 0.000 0.804 66 E CB -2.095 27.604 29.700 -0.001 0.000 0.740 66 E HN 0.498 nan 8.360 nan 0.000 0.454 67 N N -0.559 118.135 118.700 -0.011 0.000 2.104 67 N HA -0.172 4.590 4.740 0.036 0.000 0.190 67 N C 2.107 177.603 175.510 -0.024 0.000 1.024 67 N CA 1.517 54.558 53.050 -0.014 0.000 0.853 67 N CB -0.129 38.349 38.487 -0.014 0.000 1.008 67 N HN 0.399 nan 8.380 nan 0.000 0.424 68 K N 0.508 120.892 120.400 -0.026 0.000 2.057 68 K HA -0.118 4.224 4.320 0.036 0.000 0.206 68 K C 2.048 178.614 176.600 -0.057 0.000 1.050 68 K CA 1.677 57.939 56.287 -0.041 0.000 0.935 68 K CB -0.057 32.423 32.500 -0.032 0.000 0.715 68 K HN 0.327 nan 8.250 nan 0.000 0.439 69 T N -0.777 113.753 114.554 -0.040 0.000 2.821 69 T HA -0.108 4.264 4.350 0.036 0.000 0.267 69 T C 1.406 176.080 174.700 -0.044 0.000 1.046 69 T CA 1.293 63.368 62.100 -0.042 0.000 1.139 69 T CB -0.289 68.566 68.868 -0.023 0.000 0.871 69 T HN 0.131 nan 8.240 nan 0.000 0.454 70 D N 1.906 122.288 120.400 -0.031 0.000 2.144 70 D HA 0.060 4.722 4.640 0.036 0.000 0.200 70 D C 2.452 178.733 176.300 -0.033 0.000 0.978 70 D CA 1.323 55.311 54.000 -0.020 0.000 0.833 70 D CB -0.495 40.301 40.800 -0.007 0.000 0.961 70 D HN 0.566 nan 8.370 nan 0.000 0.470 71 A N 0.762 123.548 122.820 -0.056 0.000 1.873 71 A HA -0.106 4.236 4.320 0.036 0.000 0.215 71 A C 2.402 179.894 177.584 -0.153 0.000 1.186 71 A CA 0.825 52.813 52.037 -0.081 0.000 0.616 71 A CB -0.766 18.182 19.000 -0.087 0.000 0.823 71 A HN 0.186 nan 8.150 nan 0.000 0.442 72 L N -0.423 120.676 121.223 -0.207 0.000 2.046 72 L HA -0.224 4.137 4.340 0.036 0.000 0.208 72 L C 2.321 179.086 176.870 -0.175 0.000 1.077 72 L CA 1.671 56.314 54.840 -0.329 0.000 0.747 72 L CB -0.682 41.215 42.059 -0.270 0.000 0.896 72 L HN 0.499 nan 8.230 nan 0.000 0.432 73 N N -0.186 118.466 118.700 -0.080 0.000 2.166 73 N HA -0.209 4.553 4.740 0.036 0.000 0.186 73 N C 1.821 177.347 175.510 0.027 0.000 1.019 73 N CA 0.718 53.755 53.050 -0.021 0.000 0.856 73 N CB -0.047 38.437 38.487 -0.006 0.000 0.993 73 N HN 0.161 nan 8.380 nan 0.000 0.426 74 L N 0.853 122.100 121.223 0.041 0.000 2.056 74 L HA -0.128 4.234 4.340 0.036 0.000 0.207 74 L C 2.066 179.057 176.870 0.201 0.000 1.078 74 L CA 1.530 56.462 54.840 0.154 0.000 0.749 74 L CB -0.462 41.647 42.059 0.083 0.000 0.901 74 L HN 0.225 nan 8.230 nan 0.000 0.433 75 C N -0.364 118.974 119.300 0.063 0.000 2.429 75 C HA -0.137 4.344 4.460 0.036 0.000 0.277 75 C C 2.726 177.800 174.990 0.139 0.000 1.262 75 C CA 0.955 60.031 59.018 0.096 0.000 1.733 75 C CB -0.986 26.740 27.740 -0.023 0.000 2.010 75 C HN 0.623 nan 8.230 nan 0.000 0.483 76 E N 1.196 121.447 120.200 0.085 0.000 2.106 76 E HA -0.191 4.181 4.350 0.036 0.000 0.192 76 E C 2.217 178.842 176.600 0.041 0.000 0.984 76 E CA 0.940 57.387 56.400 0.078 0.000 0.806 76 E CB -0.280 29.449 29.700 0.049 0.000 0.750 76 E HN 0.463 nan 8.360 nan 0.000 0.458 77 K N -0.018 120.400 120.400 0.030 0.000 2.097 77 K HA -0.096 4.246 4.320 0.036 0.000 0.205 77 K C 1.327 177.770 176.600 -0.262 0.000 1.050 77 K CA 0.888 57.103 56.287 -0.120 0.000 0.938 77 K CB -0.163 32.254 32.500 -0.137 0.000 0.718 77 K HN 0.105 nan 8.250 nan 0.000 0.442 78 F N 0.980 120.941 119.950 0.019 0.000 2.641 78 F HA 0.180 4.729 4.527 0.036 0.000 0.302 78 F C 0.482 176.306 175.800 0.039 0.000 1.098 78 F CA -0.141 57.874 58.000 0.025 0.000 1.318 78 F CB 0.206 39.221 39.000 0.025 0.000 1.035 78 F HN -0.169 nan 8.300 nan 0.000 0.551 79 S N 1.174 116.969 115.700 0.158 0.000 3.631 79 S HA -0.219 4.273 4.470 0.036 0.000 0.366 79 S C 0.056 174.744 174.600 0.146 0.000 0.993 79 S CA 0.140 58.416 58.200 0.125 0.000 1.167 79 S CB -2.148 61.105 63.200 0.089 0.000 0.909 79 S HN 0.328 nan 8.310 nan 0.000 0.478 80 I N 1.691 122.365 120.570 0.172 0.000 2.304 80 I HA 0.285 4.477 4.170 0.036 0.000 0.291 80 I C -2.087 174.091 176.117 0.103 0.000 1.018 80 I CA -2.388 58.999 61.300 0.144 0.000 1.260 80 I CB 1.023 39.119 38.000 0.161 0.000 1.390 80 I HN -0.045 nan 8.210 nan 0.000 0.475 81 P HA 0.098 nan 4.420 nan 0.000 0.268 81 P C -1.367 175.647 177.300 -0.477 0.000 1.205 81 P CA 0.284 63.290 63.100 -0.156 0.000 0.771 81 P CB 0.324 31.988 31.700 -0.060 0.000 0.858 82 Y N -1.091 118.907 120.300 -0.502 0.000 2.655 82 Y HA 0.839 5.410 4.550 0.036 0.000 0.336 82 Y C -1.178 174.644 175.900 -0.131 0.000 1.154 82 Y CA -1.059 56.711 58.100 -0.550 0.000 1.055 82 Y CB 0.837 39.141 38.460 -0.261 0.000 1.295 82 Y HN 0.166 nan 8.280 nan 0.000 0.465 83 T N 1.596 116.274 114.554 0.206 0.000 2.971 83 T HA 0.275 4.647 4.350 0.036 0.000 0.304 83 T C -1.675 173.169 174.700 0.239 0.000 1.038 83 T CA -0.748 61.490 62.100 0.229 0.000 1.007 83 T CB 1.748 70.787 68.868 0.285 0.000 1.055 83 T HN 0.728 nan 8.240 nan 0.000 0.451 84 E N 2.216 122.556 120.200 0.234 0.000 2.156 84 E HA 0.439 4.811 4.350 0.036 0.000 0.279 84 E C -1.708 175.002 176.600 0.182 0.000 0.965 84 E CA -0.692 55.815 56.400 0.178 0.000 0.789 84 E CB 0.908 30.703 29.700 0.160 0.000 1.098 84 E HN 0.607 nan 8.360 nan 0.000 0.397 85 Y N 3.329 123.619 120.300 -0.017 0.000 2.322 85 Y HA 0.216 4.789 4.550 0.038 0.000 0.324 85 Y C -0.718 175.125 175.900 -0.095 0.000 1.027 85 Y CA -0.731 57.323 58.100 -0.076 0.000 1.179 85 Y CB 1.452 39.824 38.460 -0.146 0.000 1.136 85 Y HN 0.415 nan 8.280 nan 0.000 0.449 86 S N 5.892 121.273 115.700 -0.532 0.000 2.549 86 S HA 0.277 4.769 4.470 0.036 0.000 0.279 86 S C 0.904 175.194 174.600 -0.517 0.000 1.321 86 S CA -0.319 57.641 58.200 -0.399 0.000 1.054 86 S CB 0.043 63.099 63.200 -0.239 0.000 0.899 86 S HN 0.746 nan 8.310 nan 0.000 0.497 87 I N 2.515 122.970 120.570 -0.191 0.000 3.976 87 I HA 0.400 4.592 4.170 0.036 0.000 0.337 87 I C 1.634 177.860 176.117 0.182 0.000 1.359 87 I CA -0.192 61.144 61.300 0.059 0.000 1.098 87 I CB -0.317 37.737 38.000 0.090 0.000 1.027 87 I HN 0.587 nan 8.210 nan 0.000 0.394 88 A N 3.344 126.190 122.820 0.043 0.000 1.908 88 A HA -0.042 4.299 4.320 0.036 0.000 0.218 88 A C 0.421 178.040 177.584 0.059 0.000 1.181 88 A CA 1.817 53.887 52.037 0.056 0.000 0.627 88 A CB -1.959 17.043 19.000 0.004 0.000 0.818 88 A HN 0.454 nan 8.150 nan 0.000 0.445 89 P HA -0.177 nan 4.420 nan 0.000 0.219 89 P C 0.808 178.042 177.300 -0.110 0.000 1.146 89 P CA 1.330 64.350 63.100 -0.133 0.000 0.808 89 P CB -0.244 31.281 31.700 -0.292 0.000 0.779 90 Y N 1.607 121.983 120.300 0.126 0.000 2.269 90 Y HA -0.091 4.478 4.550 0.031 0.000 0.294 90 Y C 2.345 178.441 175.900 0.326 0.000 1.120 90 Y CA 1.457 59.701 58.100 0.240 0.000 1.159 90 Y CB -1.269 37.364 38.460 0.289 0.000 1.024 90 Y HN 0.081 nan 8.280 nan 0.000 0.532 91 D N -0.125 120.537 120.400 0.437 0.000 2.312 91 D HA -0.093 4.568 4.640 0.036 0.000 0.211 91 D C 1.935 178.414 176.300 0.297 0.000 0.964 91 D CA 0.989 55.237 54.000 0.414 0.000 0.877 91 D CB -0.355 40.621 40.800 0.294 0.000 0.924 91 D HN 0.204 nan 8.370 nan 0.000 0.515 92 A N 0.702 123.635 122.820 0.189 0.000 1.930 92 A HA -0.029 4.313 4.320 0.036 0.000 0.217 92 A C 2.331 179.945 177.584 0.050 0.000 1.175 92 A CA 1.069 53.167 52.037 0.100 0.000 0.627 92 A CB -0.729 18.297 19.000 0.044 0.000 0.815 92 A HN 0.328 nan 8.150 nan 0.000 0.443 93 I N -2.077 118.513 120.570 0.033 0.000 2.252 93 I HA -0.190 4.001 4.170 0.036 0.000 0.245 93 I C 2.337 178.309 176.117 -0.242 0.000 1.102 93 I CA 1.375 62.576 61.300 -0.166 0.000 1.385 93 I CB -0.360 37.564 38.000 -0.127 0.000 1.064 93 I HN 0.418 nan 8.210 nan 0.000 0.414 94 F N 1.540 121.427 119.950 -0.105 0.000 2.126 94 F HA -0.245 4.324 4.527 0.070 0.000 0.299 94 F C 2.640 178.485 175.800 0.074 0.000 1.096 94 F CA 1.734 59.700 58.000 -0.056 0.000 1.255 94 F CB -0.155 38.702 39.000 -0.237 0.000 0.997 94 F HN -0.086 nan 8.300 nan 0.000 0.479 95 S N -0.514 115.319 115.700 0.221 0.000 2.402 95 S HA -0.168 4.324 4.470 0.036 0.000 0.229 95 S C 2.203 176.811 174.600 0.014 0.000 1.021 95 S CA 1.236 59.525 58.200 0.149 0.000 0.974 95 S CB -0.532 62.764 63.200 0.161 0.000 0.800 95 S HN 0.613 nan 8.310 nan 0.000 0.484 96 S N 0.856 116.527 115.700 -0.048 0.000 2.414 96 S HA -0.025 4.467 4.470 0.036 0.000 0.227 96 S C 1.436 176.006 174.600 -0.051 0.000 1.022 96 S CA 0.680 58.849 58.200 -0.052 0.000 0.958 96 S CB -0.622 62.544 63.200 -0.056 0.000 0.797 96 S HN 0.699 nan 8.310 nan 0.000 0.493 97 H N -0.599 118.277 119.070 -0.324 0.000 2.497 97 H HA 0.265 4.830 4.556 0.016 0.000 0.282 97 H C -0.397 174.302 175.328 -1.049 0.000 1.003 97 H CA 0.468 56.100 56.048 -0.694 0.000 1.307 97 H CB 0.184 29.425 29.762 -0.867 0.000 1.437 97 H HN 0.431 nan 8.280 nan 0.000 0.544 98 F N 0.602 120.388 119.950 -0.273 0.000 2.622 98 F HA 0.289 4.797 4.527 -0.033 0.000 0.338 98 F C 0.730 176.429 175.800 -0.169 0.000 1.334 98 F CA -0.643 57.174 58.000 -0.305 0.000 1.179 98 F CB 0.954 39.588 39.000 -0.611 0.000 1.471 98 F HN -0.191 nan 8.300 nan 0.000 0.576 99 K N 0.146 120.547 120.400 0.002 0.000 2.026 99 K HA -0.120 4.222 4.320 0.036 0.000 0.208 99 K C 0.760 177.390 176.600 0.051 0.000 1.048 99 K CA 1.441 57.745 56.287 0.027 0.000 0.929 99 K CB 0.074 32.575 32.500 0.001 0.000 0.713 99 K HN 0.381 nan 8.250 nan 0.000 0.439 100 D N 0.787 121.215 120.400 0.047 0.000 2.324 100 D HA 0.039 4.700 4.640 0.036 0.000 0.235 100 D C -0.029 176.309 176.300 0.064 0.000 1.095 100 D CA 0.177 54.204 54.000 0.045 0.000 0.871 100 D CB -0.031 40.787 40.800 0.031 0.000 0.906 100 D HN 0.153 nan 8.370 nan 0.000 0.522 101 A N 1.334 124.215 122.820 0.101 0.000 2.511 101 A HA 0.246 4.588 4.320 0.036 0.000 0.242 101 A C 1.034 178.675 177.584 0.095 0.000 1.069 101 A CA -0.335 51.773 52.037 0.117 0.000 0.763 101 A CB 0.261 19.380 19.000 0.197 0.000 1.001 101 A HN 0.201 nan 8.150 nan 0.000 0.498 102 S N 2.304 118.043 115.700 0.065 0.000 2.580 102 S HA 0.174 4.666 4.470 0.036 0.000 0.266 102 S C 1.110 175.723 174.600 0.022 0.000 1.354 102 S CA -0.099 58.115 58.200 0.024 0.000 1.008 102 S CB 0.168 63.378 63.200 0.018 0.000 0.898 102 S HN 0.563 nan 8.310 nan 0.000 0.555 103 L N 0.882 122.065 121.223 -0.067 0.000 2.083 103 L HA -0.111 4.251 4.340 0.036 0.000 0.209 103 L C 2.925 179.812 176.870 0.029 0.000 1.083 103 L CA 1.567 56.341 54.840 -0.109 0.000 0.752 103 L CB -1.244 40.505 42.059 -0.518 0.000 0.899 103 L HN 0.820 nan 8.230 nan 0.000 0.433 104 T N -0.764 113.809 114.554 0.032 0.000 2.746 104 T HA -0.174 4.198 4.350 0.036 0.000 0.267 104 T C 2.056 176.794 174.700 0.064 0.000 1.039 104 T CA 1.197 63.341 62.100 0.073 0.000 1.142 104 T CB -0.117 68.790 68.868 0.064 0.000 0.866 104 T HN 0.278 nan 8.240 nan 0.000 0.444 105 R N 0.804 121.344 120.500 0.067 0.000 2.081 105 R HA 0.005 4.366 4.340 0.036 0.000 0.235 105 R C 2.599 178.917 176.300 0.030 0.000 1.131 105 R CA 1.200 57.345 56.100 0.074 0.000 0.960 105 R CB -0.107 30.265 30.300 0.120 0.000 0.856 105 R HN 0.341 nan 8.270 nan 0.000 0.436 106 K N -0.479 119.973 120.400 0.087 0.000 2.057 106 K HA -0.092 4.250 4.320 0.036 0.000 0.207 106 K C 2.138 178.742 176.600 0.006 0.000 1.049 106 K CA 1.401 57.708 56.287 0.033 0.000 0.931 106 K CB -0.239 32.362 32.500 0.169 0.000 0.714 106 K HN 0.289 nan 8.250 nan 0.000 0.440 107 G N 1.379 110.221 108.800 0.070 0.000 2.402 107 G HA2 -0.231 3.751 3.960 0.036 0.000 0.216 107 G HA3 -0.231 3.751 3.960 0.036 0.000 0.216 107 G C 1.291 176.194 174.900 0.005 0.000 1.162 107 G CA 0.590 45.730 45.100 0.067 0.000 0.777 107 G HN 0.194 nan 8.290 nan 0.000 0.539 108 N N 0.175 118.876 118.700 0.001 0.000 2.166 108 N HA -0.091 4.671 4.740 0.036 0.000 0.186 108 N C 1.740 177.232 175.510 -0.030 0.000 1.019 108 N CA 0.656 53.698 53.050 -0.012 0.000 0.856 108 N CB -0.452 38.043 38.487 0.014 0.000 0.993 108 N HN 0.328 nan 8.380 nan 0.000 0.426 109 F N 1.446 121.241 119.950 -0.258 0.000 2.134 109 F HA -0.144 4.419 4.527 0.060 0.000 0.299 109 F C 2.270 177.947 175.800 -0.204 0.000 1.097 109 F CA 0.840 58.634 58.000 -0.343 0.000 1.264 109 F CB -0.500 37.986 39.000 -0.856 0.000 1.001 109 F HN 0.002 nan 8.300 nan 0.000 0.479 110 C N 0.265 119.467 119.300 -0.163 0.000 2.429 110 C HA -0.069 4.413 4.460 0.036 0.000 0.277 110 C C 3.158 178.062 174.990 -0.144 0.000 1.262 110 C CA 1.130 60.057 59.018 -0.150 0.000 1.733 110 C CB -1.768 25.960 27.740 -0.020 0.000 2.010 110 C HN 0.610 nan 8.230 nan 0.000 0.483 111 A N 0.418 123.175 122.820 -0.105 0.000 1.933 111 A HA -0.175 4.166 4.320 0.036 0.000 0.218 111 A C 2.200 179.727 177.584 -0.095 0.000 1.175 111 A CA 1.372 53.363 52.037 -0.076 0.000 0.628 111 A CB -0.447 18.516 19.000 -0.061 0.000 0.814 111 A HN 0.682 nan 8.150 nan 0.000 0.444 112 R N -0.725 119.681 120.500 -0.157 0.000 2.115 112 R HA 0.124 4.485 4.340 0.036 0.000 0.226 112 R C 1.942 178.081 176.300 -0.267 0.000 1.100 112 R CA 0.936 56.933 56.100 -0.171 0.000 0.980 112 R CB -0.373 29.834 30.300 -0.156 0.000 0.875 112 R HN 0.474 nan 8.270 nan 0.000 0.445 113 L N 0.302 121.290 121.223 -0.392 0.000 2.083 113 L HA -0.165 4.196 4.340 0.036 0.000 0.209 113 L C 2.469 179.267 176.870 -0.120 0.000 1.083 113 L CA 1.399 56.009 54.840 -0.384 0.000 0.752 113 L CB -0.280 41.559 42.059 -0.366 0.000 0.899 113 L HN 0.163 nan 8.230 nan 0.000 0.433 114 R N -0.823 119.660 120.500 -0.028 0.000 2.092 114 R HA -0.154 4.208 4.340 0.036 0.000 0.231 114 R C 2.273 178.612 176.300 0.066 0.000 1.119 114 R CA 1.143 57.293 56.100 0.082 0.000 0.970 114 R CB -0.324 30.005 30.300 0.047 0.000 0.864 114 R HN 0.314 nan 8.270 nan 0.000 0.440 115 M N 1.023 120.631 119.600 0.013 0.000 2.080 115 M HA -0.136 4.366 4.480 0.036 0.000 0.260 115 M C 2.145 178.494 176.300 0.081 0.000 1.068 115 M CA 2.152 57.500 55.300 0.081 0.000 1.109 115 M CB -0.595 32.024 32.600 0.030 0.000 1.342 115 M HN 0.150 nan 8.290 nan 0.000 0.405 116 A N -0.215 122.532 122.820 -0.123 0.000 1.908 116 A HA -0.197 4.145 4.320 0.036 0.000 0.218 116 A C 1.923 179.345 177.584 -0.271 0.000 1.181 116 A CA 1.777 53.655 52.037 -0.266 0.000 0.627 116 A CB -1.270 17.411 19.000 -0.532 0.000 0.818 116 A HN 0.593 nan 8.150 nan 0.000 0.445 117 F N -0.589 119.354 119.950 -0.011 0.000 2.367 117 F HA 0.041 4.588 4.527 0.032 0.000 0.298 117 F C 2.035 177.848 175.800 0.021 0.000 1.094 117 F CA 0.573 58.566 58.000 -0.011 0.000 1.409 117 F CB -0.174 38.829 39.000 0.005 0.000 1.064 117 F HN 0.097 nan 8.300 nan 0.000 0.528 118 L N -1.439 119.883 121.223 0.164 0.000 2.056 118 L HA -0.231 4.131 4.340 0.036 0.000 0.207 118 L C 2.118 178.967 176.870 -0.034 0.000 1.078 118 L CA 1.352 56.219 54.840 0.045 0.000 0.749 118 L CB -0.621 41.435 42.059 -0.005 0.000 0.901 118 L HN 0.114 nan 8.230 nan 0.000 0.433 119 Y N -0.267 120.037 120.300 0.007 0.000 2.314 119 Y HA -0.266 4.306 4.550 0.036 0.000 0.293 119 Y C 2.333 178.231 175.900 -0.002 0.000 1.129 119 Y CA 1.701 59.793 58.100 -0.013 0.000 1.201 119 Y CB -0.241 38.188 38.460 -0.050 0.000 0.999 119 Y HN 0.277 nan 8.280 nan 0.000 0.541 120 D N -1.238 119.225 120.400 0.105 0.000 2.097 120 D HA -0.272 4.389 4.640 0.036 0.000 0.197 120 D C 2.071 178.394 176.300 0.039 0.000 0.984 120 D CA 1.207 55.241 54.000 0.057 0.000 0.826 120 D CB -0.388 40.447 40.800 0.058 0.000 0.973 120 D HN 0.371 nan 8.370 nan 0.000 0.460 121 Y N 0.737 121.010 120.300 -0.045 0.000 2.181 121 Y HA -0.234 4.337 4.550 0.036 0.000 0.288 121 Y C 2.554 178.384 175.900 -0.116 0.000 1.146 121 Y CA 2.129 60.171 58.100 -0.096 0.000 1.164 121 Y CB -0.427 37.967 38.460 -0.111 0.000 0.982 121 Y HN 0.131 nan 8.280 nan 0.000 0.515 122 S N -0.267 115.479 115.700 0.077 0.000 2.368 122 S HA -0.220 4.272 4.470 0.036 0.000 0.225 122 S C 1.942 176.524 174.600 -0.030 0.000 1.030 122 S CA 1.370 59.560 58.200 -0.016 0.000 0.999 122 S CB -1.017 62.071 63.200 -0.188 0.000 0.844 122 S HN 0.442 nan 8.310 nan 0.000 0.459 123 L N 2.906 124.117 121.223 -0.020 0.000 2.027 123 L HA 0.039 4.401 4.340 0.036 0.000 0.206 123 L C 2.545 179.385 176.870 -0.051 0.000 1.074 123 L CA 2.273 57.114 54.840 0.002 0.000 0.745 123 L CB -0.812 41.259 42.059 0.019 0.000 0.898 123 L HN 0.588 nan 8.230 nan 0.000 0.433 124 K N -1.251 119.078 120.400 -0.119 0.000 2.283 124 K HA -0.054 4.288 4.320 0.036 0.000 0.202 124 K C 1.356 177.824 176.600 -0.221 0.000 1.048 124 K CA 1.453 57.637 56.287 -0.172 0.000 0.948 124 K CB -0.348 32.017 32.500 -0.225 0.000 0.742 124 K HN 0.452 nan 8.250 nan 0.000 0.458 125 S N 0.042 115.591 115.700 -0.253 0.000 2.578 125 S HA 0.102 4.594 4.470 0.036 0.000 0.231 125 S C -0.527 174.027 174.600 -0.076 0.000 0.994 125 S CA -0.369 57.694 58.200 -0.228 0.000 0.956 125 S CB -0.035 62.936 63.200 -0.382 0.000 0.870 125 S HN 0.302 nan 8.310 nan 0.000 0.494 126 D N 1.258 121.650 120.400 -0.013 0.000 2.705 126 D HA -0.108 4.554 4.640 0.036 0.000 0.240 126 D C -0.610 175.837 176.300 0.246 0.000 1.137 126 D CA 0.995 55.055 54.000 0.099 0.000 0.677 126 D CB -1.580 39.215 40.800 -0.008 0.000 1.049 126 D HN 0.487 nan 8.370 nan 0.000 0.427 127 S N -0.596 115.208 115.700 0.173 0.000 2.715 127 S HA 0.780 5.272 4.470 0.036 0.000 0.307 127 S C 0.320 174.780 174.600 -0.233 0.000 1.119 127 S CA -0.788 57.448 58.200 0.060 0.000 0.937 127 S CB 2.398 65.603 63.200 0.007 0.000 1.150 127 S HN 0.170 nan 8.310 nan 0.000 0.521 128 L N 1.403 122.377 121.223 -0.414 0.000 2.334 128 L HA 0.586 4.947 4.340 0.036 0.000 0.273 128 L C -0.907 175.752 176.870 -0.352 0.000 1.013 128 L CA -1.004 53.508 54.840 -0.546 0.000 0.816 128 L CB 1.666 43.337 42.059 -0.647 0.000 1.278 128 L HN 0.324 nan 8.230 nan 0.000 0.431 129 V N 4.089 123.771 119.914 -0.386 0.000 2.461 129 V HA 0.247 4.388 4.120 0.036 0.000 0.275 129 V C 0.238 176.247 176.094 -0.140 0.000 1.047 129 V CA -0.383 61.737 62.300 -0.300 0.000 0.955 129 V CB 1.237 32.742 31.823 -0.529 0.000 0.988 129 V HN 0.349 nan 8.190 nan 0.000 0.471 130 I N 4.560 125.106 120.570 -0.040 0.000 2.336 130 I HA 0.449 4.641 4.170 0.036 0.000 0.292 130 I C 0.930 177.068 176.117 0.035 0.000 0.991 130 I CA 0.106 61.410 61.300 0.007 0.000 1.227 130 I CB 1.053 39.068 38.000 0.026 0.000 1.366 130 I HN 0.672 nan 8.210 nan 0.000 0.466 131 G N 3.422 112.241 108.800 0.031 0.000 2.562 131 G HA2 0.450 4.431 3.960 0.036 0.000 0.275 131 G HA3 0.450 4.431 3.960 0.036 0.000 0.275 131 G C 0.462 175.363 174.900 0.002 0.000 1.196 131 G CA 0.048 45.165 45.100 0.029 0.000 0.908 131 G HN 0.694 nan 8.290 nan 0.000 0.524 132 T N -3.240 111.310 114.554 -0.007 0.000 3.144 132 T HA 0.253 4.625 4.350 0.036 0.000 0.290 132 T C 0.598 175.275 174.700 -0.039 0.000 0.966 132 T CA -0.066 62.015 62.100 -0.032 0.000 0.907 132 T CB 0.041 68.892 68.868 -0.028 0.000 1.152 132 T HN 0.323 nan 8.240 nan 0.000 0.532 133 S N 4.045 119.724 115.700 -0.035 0.000 2.516 133 S HA 0.349 4.841 4.470 0.036 0.000 0.282 133 S C 0.470 175.028 174.600 -0.070 0.000 1.286 133 S CA -0.604 57.569 58.200 -0.045 0.000 1.066 133 S CB 0.102 63.275 63.200 -0.045 0.000 0.884 133 S HN 0.853 nan 8.310 nan 0.000 0.491 134 N N 1.693 120.344 118.700 -0.082 0.000 2.447 134 N HA 0.315 5.077 4.740 0.036 0.000 0.271 134 N C 0.643 176.054 175.510 -0.165 0.000 1.226 134 N CA -0.878 52.096 53.050 -0.126 0.000 0.980 134 N CB 0.361 38.767 38.487 -0.135 0.000 1.206 134 N HN 0.267 nan 8.380 nan 0.000 0.558 135 K N 0.069 120.299 120.400 -0.282 0.000 2.147 135 K HA -0.027 4.315 4.320 0.036 0.000 0.205 135 K C 1.382 177.800 176.600 -0.304 0.000 1.049 135 K CA 1.422 57.455 56.287 -0.424 0.000 0.936 135 K CB -0.524 31.428 32.500 -0.914 0.000 0.722 135 K HN 0.583 nan 8.250 nan 0.000 0.446 136 S N 0.769 116.368 115.700 -0.168 0.000 2.356 136 S HA -0.135 4.357 4.470 0.036 0.000 0.223 136 S C 1.649 176.316 174.600 0.111 0.000 1.032 136 S CA 1.564 59.815 58.200 0.084 0.000 1.005 136 S CB -0.315 63.003 63.200 0.196 0.000 0.867 136 S HN 0.448 nan 8.310 nan 0.000 0.449 137 E N 1.101 121.353 120.200 0.086 0.000 2.077 137 E HA -0.104 4.268 4.350 0.036 0.000 0.193 137 E C 2.382 179.015 176.600 0.056 0.000 0.989 137 E CA 0.790 57.277 56.400 0.145 0.000 0.800 137 E CB -0.153 29.622 29.700 0.124 0.000 0.746 137 E HN 0.381 nan 8.360 nan 0.000 0.452 138 R N 0.348 120.833 120.500 -0.025 0.000 2.073 138 R HA -0.082 4.280 4.340 0.036 0.000 0.234 138 R C 2.438 178.704 176.300 -0.056 0.000 1.134 138 R CA 1.513 57.575 56.100 -0.064 0.000 0.952 138 R CB -0.242 29.999 30.300 -0.099 0.000 0.850 138 R HN 0.212 nan 8.270 nan 0.000 0.433 139 M N 0.398 119.976 119.600 -0.036 0.000 2.086 139 M HA -0.152 4.350 4.480 0.036 0.000 0.261 139 M C 2.095 178.399 176.300 0.007 0.000 1.067 139 M CA 1.627 56.922 55.300 -0.009 0.000 1.116 139 M CB -0.203 32.418 32.600 0.035 0.000 1.348 139 M HN 0.137 nan 8.290 nan 0.000 0.407 140 L N -0.564 120.683 121.223 0.041 0.000 2.478 140 L HA 0.077 4.439 4.340 0.036 0.000 0.223 140 L C 1.363 178.265 176.870 0.052 0.000 1.140 140 L CA 0.396 55.269 54.840 0.054 0.000 0.842 140 L CB -0.761 41.347 42.059 0.082 0.000 0.953 140 L HN 0.637 nan 8.230 nan 0.000 0.452 141 G N -0.524 108.283 108.800 0.012 0.000 2.160 141 G HA2 -0.366 3.616 3.960 0.036 0.000 0.251 141 G HA3 -0.366 3.616 3.960 0.036 0.000 0.251 141 G C 0.051 174.978 174.900 0.045 0.000 1.008 141 G CA -0.117 44.951 45.100 -0.053 0.000 0.724 141 G HN 0.349 nan 8.290 nan 0.000 0.514 142 Y N 1.334 121.618 120.300 -0.027 0.000 2.568 142 Y HA 0.479 5.051 4.550 0.037 0.000 0.338 142 Y C 0.857 176.754 175.900 -0.005 0.000 1.245 142 Y CA 0.249 58.354 58.100 0.008 0.000 1.667 142 Y CB -0.019 38.474 38.460 0.055 0.000 1.568 142 Y HN 0.749 nan 8.280 nan 0.000 0.471 143 G N 1.661 110.348 108.800 -0.189 0.000 2.387 143 G HA2 0.256 4.238 3.960 0.036 0.000 0.294 143 G HA3 0.256 4.238 3.960 0.036 0.000 0.294 143 G C -1.474 173.331 174.900 -0.158 0.000 1.509 143 G CA -1.033 43.950 45.100 -0.195 0.000 0.806 143 G HN 0.158 nan 8.290 nan 0.000 0.546 144 T N 1.334 115.808 114.554 -0.133 0.000 2.743 144 T HA 0.414 4.786 4.350 0.036 0.000 0.293 144 T C 0.324 174.947 174.700 -0.128 0.000 0.945 144 T CA -0.233 61.808 62.100 -0.099 0.000 1.030 144 T CB 1.240 70.068 68.868 -0.066 0.000 0.912 144 T HN 0.572 nan 8.240 nan 0.000 0.483 145 L N 5.192 126.309 121.223 -0.177 0.000 2.499 145 L HA 0.260 4.622 4.340 0.036 0.000 0.273 145 L C 0.361 177.029 176.870 -0.336 0.000 1.195 145 L CA 0.466 55.064 54.840 -0.404 0.000 0.882 145 L CB -1.050 40.717 42.059 -0.487 0.000 1.133 145 L HN 0.886 nan 8.230 nan 0.000 0.483 146 F N 1.907 121.842 119.950 -0.026 0.000 2.914 146 F HA -0.297 4.250 4.527 0.034 0.000 0.304 146 F C 1.273 177.035 175.800 -0.064 0.000 0.712 146 F CA 0.391 58.359 58.000 -0.053 0.000 1.211 146 F CB -1.937 37.032 39.000 -0.051 0.000 1.515 146 F HN 0.673 nan 8.300 nan 0.000 0.350 147 G N 0.692 109.521 108.800 0.048 0.000 3.157 147 G HA2 0.123 4.104 3.960 0.036 0.000 0.206 147 G HA3 0.123 4.104 3.960 0.036 0.000 0.206 147 G C 0.889 175.794 174.900 0.009 0.000 1.903 147 G CA 0.461 45.566 45.100 0.008 0.000 0.771 147 G HN 0.270 nan 8.290 nan 0.000 0.750 148 D N 0.612 121.000 120.400 -0.020 0.000 2.312 148 D HA -0.037 4.625 4.640 0.036 0.000 0.211 148 D C 2.192 178.487 176.300 -0.008 0.000 0.964 148 D CA 0.374 54.368 54.000 -0.010 0.000 0.877 148 D CB -0.060 40.720 40.800 -0.033 0.000 0.924 148 D HN 0.304 nan 8.370 nan 0.000 0.515 149 L N 0.338 121.541 121.223 -0.032 0.000 2.554 149 L HA 0.155 4.517 4.340 0.036 0.000 0.226 149 L C 1.268 178.143 176.870 0.007 0.000 1.137 149 L CA -0.064 54.751 54.840 -0.042 0.000 0.863 149 L CB -0.103 41.890 42.059 -0.110 0.000 0.985 149 L HN -0.025 nan 8.230 nan 0.000 0.451 150 A N 0.315 123.169 122.820 0.056 0.000 2.309 150 A HA 0.488 4.830 4.320 0.036 0.000 0.290 150 A C -0.054 177.653 177.584 0.206 0.000 1.206 150 A CA -0.440 51.670 52.037 0.121 0.000 0.850 150 A CB -0.173 18.897 19.000 0.116 0.000 1.118 150 A HN 0.480 nan 8.150 nan 0.000 0.523 151 C N -0.610 118.815 119.300 0.209 0.000 3.249 151 C HA 0.808 5.290 4.460 0.036 0.000 0.350 151 C C 1.035 176.133 174.990 0.179 0.000 1.431 151 C CA 0.065 59.212 59.018 0.215 0.000 1.209 151 C CB 1.275 29.073 27.740 0.097 0.000 1.546 151 C HN 1.340 nan 8.230 nan 0.000 0.450 152 A N 0.161 123.033 122.820 0.086 0.000 1.973 152 A HA 0.671 5.012 4.320 0.036 0.000 0.210 152 A C 0.501 178.094 177.584 0.015 0.000 1.200 152 A CA 0.799 52.854 52.037 0.031 0.000 0.707 152 A CB -0.173 18.778 19.000 -0.082 0.000 0.862 152 A HN 0.835 nan 8.150 nan 0.000 0.461 153 I N -0.230 120.348 120.570 0.013 0.000 2.656 153 I HA 0.310 4.501 4.170 0.036 0.000 0.292 153 I C -1.367 174.817 176.117 0.111 0.000 1.144 153 I CA -0.716 60.621 61.300 0.061 0.000 1.038 153 I CB 2.395 40.379 38.000 -0.027 0.000 1.244 153 I HN 0.117 nan 8.210 nan 0.000 0.420 154 N N 7.037 125.848 118.700 0.185 0.000 2.540 154 N HA 0.395 5.157 4.740 0.036 0.000 0.275 154 N C -2.082 173.497 175.510 0.115 0.000 1.053 154 N CA -2.047 51.070 53.050 0.112 0.000 0.876 154 N CB 2.314 40.825 38.487 0.040 0.000 1.284 154 N HN 0.250 nan 8.380 nan 0.000 0.518 155 P HA 0.008 nan 4.420 nan 0.000 0.225 155 P C 0.916 178.128 177.300 -0.145 0.000 1.156 155 P CA 0.838 63.924 63.100 -0.025 0.000 0.787 155 P CB 0.322 32.080 31.700 0.096 0.000 0.802 156 I N -5.101 115.414 120.570 -0.093 0.000 3.927 156 I HA 0.455 4.647 4.170 0.036 0.000 0.332 156 I C 1.670 177.714 176.117 -0.120 0.000 1.485 156 I CA -0.248 60.992 61.300 -0.100 0.000 1.131 156 I CB -0.419 37.534 38.000 -0.078 0.000 1.092 156 I HN -0.292 nan 8.210 nan 0.000 0.410 157 G N 1.253 109.979 108.800 -0.125 0.000 2.470 157 G HA2 -0.125 3.857 3.960 0.036 0.000 0.220 157 G HA3 -0.125 3.857 3.960 0.036 0.000 0.220 157 G C 1.275 176.065 174.900 -0.182 0.000 1.121 157 G CA 0.517 45.538 45.100 -0.132 0.000 0.766 157 G HN 0.385 nan 8.290 nan 0.000 0.553 158 E N -0.325 119.762 120.200 -0.188 0.000 2.476 158 E HA 0.233 4.604 4.350 0.036 0.000 0.196 158 E C 0.355 176.796 176.600 -0.264 0.000 1.029 158 E CA -0.170 56.096 56.400 -0.223 0.000 0.896 158 E CB 0.488 30.101 29.700 -0.146 0.000 1.012 158 E HN 0.339 nan 8.360 nan 0.000 0.475 159 L N 1.229 122.321 121.223 -0.220 0.000 2.275 159 L HA 0.334 4.695 4.340 0.036 0.000 0.288 159 L C 0.174 176.915 176.870 -0.215 0.000 1.046 159 L CA -0.723 54.035 54.840 -0.137 0.000 0.805 159 L CB 0.468 42.498 42.059 -0.049 0.000 1.193 159 L HN -0.135 nan 8.230 nan 0.000 0.426 160 F N 1.978 121.913 119.950 -0.025 0.000 2.444 160 F HA 0.042 4.591 4.527 0.036 0.000 0.331 160 F C 1.485 177.246 175.800 -0.065 0.000 1.167 160 F CA -0.073 57.908 58.000 -0.032 0.000 1.262 160 F CB 0.426 39.425 39.000 -0.002 0.000 1.196 160 F HN 0.438 nan 8.300 nan 0.000 0.583 161 K N 0.811 121.212 120.400 0.001 0.000 2.089 161 K HA -0.211 4.131 4.320 0.036 0.000 0.210 161 K C 1.929 178.510 176.600 -0.033 0.000 1.048 161 K CA 2.395 58.562 56.287 -0.201 0.000 0.926 161 K CB -0.793 31.231 32.500 -0.794 0.000 0.714 161 K HN 0.798 nan 8.250 nan 0.000 0.448 162 T N -1.782 112.818 114.554 0.077 0.000 2.867 162 T HA -0.083 4.288 4.350 0.036 0.000 0.268 162 T C 1.556 176.375 174.700 0.198 0.000 1.057 162 T CA 1.372 63.555 62.100 0.138 0.000 1.136 162 T CB -0.265 68.680 68.868 0.129 0.000 0.874 162 T HN 0.394 nan 8.240 nan 0.000 0.466 163 E N 0.763 121.074 120.200 0.186 0.000 2.158 163 E HA 0.017 4.389 4.350 0.036 0.000 0.191 163 E C 2.343 179.034 176.600 0.152 0.000 0.982 163 E CA 0.634 57.150 56.400 0.193 0.000 0.823 163 E CB -0.176 29.639 29.700 0.190 0.000 0.766 163 E HN 0.338 nan 8.360 nan 0.000 0.468 164 V N 1.036 121.008 119.914 0.096 0.000 2.407 164 V HA -0.266 3.876 4.120 0.036 0.000 0.248 164 V C 2.062 178.187 176.094 0.052 0.000 1.055 164 V CA 1.727 64.054 62.300 0.045 0.000 1.049 164 V CB -0.555 31.265 31.823 -0.005 0.000 0.662 164 V HN 0.312 nan 8.190 nan 0.000 0.455 165 Y N 1.367 121.657 120.300 -0.018 0.000 2.163 165 Y HA -0.182 4.390 4.550 0.036 0.000 0.288 165 Y C 2.596 178.472 175.900 -0.039 0.000 1.136 165 Y CA 1.840 59.924 58.100 -0.027 0.000 1.147 165 Y CB -0.153 38.297 38.460 -0.017 0.000 0.987 165 Y HN 0.217 nan 8.280 nan 0.000 0.509 166 E N 0.278 120.430 120.200 -0.080 0.000 2.085 166 E HA -0.211 4.161 4.350 0.036 0.000 0.194 166 E C 2.210 178.589 176.600 -0.368 0.000 0.994 166 E CA 1.344 57.591 56.400 -0.254 0.000 0.801 166 E CB -0.764 28.949 29.700 0.022 0.000 0.743 166 E HN 0.522 nan 8.360 nan 0.000 0.453 167 L N 0.874 122.043 121.223 -0.090 0.000 2.056 167 L HA -0.046 4.316 4.340 0.036 0.000 0.207 167 L C 2.186 178.973 176.870 -0.138 0.000 1.078 167 L CA 2.022 56.848 54.840 -0.025 0.000 0.749 167 L CB -0.731 41.374 42.059 0.077 0.000 0.901 167 L HN 0.032 nan 8.230 nan 0.000 0.433 168 A N -0.160 122.551 122.820 -0.181 0.000 1.940 168 A HA -0.238 4.104 4.320 0.036 0.000 0.219 168 A C 2.394 179.842 177.584 -0.227 0.000 1.176 168 A CA 1.883 53.807 52.037 -0.188 0.000 0.631 168 A CB -0.565 18.330 19.000 -0.176 0.000 0.814 168 A HN 0.543 nan 8.150 nan 0.000 0.446 169 R N -1.328 118.955 120.500 -0.363 0.000 2.091 169 R HA -0.117 4.244 4.340 0.036 0.000 0.238 169 R C 2.349 178.524 176.300 -0.209 0.000 1.136 169 R CA 1.598 57.507 56.100 -0.317 0.000 0.959 169 R CB -0.266 29.782 30.300 -0.421 0.000 0.856 169 R HN 0.300 nan 8.270 nan 0.000 0.437 170 R N 0.709 121.071 120.500 -0.231 0.000 2.189 170 R HA 0.032 4.394 4.340 0.036 0.000 0.223 170 R C 1.657 177.925 176.300 -0.054 0.000 1.092 170 R CA 0.927 56.943 56.100 -0.140 0.000 0.989 170 R CB -0.119 30.103 30.300 -0.130 0.000 0.876 170 R HN 0.205 nan 8.270 nan 0.000 0.457 171 L N 0.528 121.719 121.223 -0.054 0.000 2.591 171 L HA 0.096 4.457 4.340 0.036 0.000 0.228 171 L C -0.185 176.734 176.870 0.081 0.000 1.133 171 L CA -0.022 54.817 54.840 -0.003 0.000 0.880 171 L CB -0.128 41.893 42.059 -0.064 0.000 1.033 171 L HN 0.266 nan 8.230 nan 0.000 0.450 172 N N 0.454 119.181 118.700 0.045 0.000 2.754 172 N HA -0.164 4.597 4.740 0.036 0.000 0.248 172 N C -0.061 175.560 175.510 0.184 0.000 1.093 172 N CA 0.557 53.665 53.050 0.096 0.000 0.699 172 N CB -1.104 37.456 38.487 0.122 0.000 1.016 172 N HN 0.142 nan 8.380 nan 0.000 0.552 173 I N 0.935 121.552 120.570 0.079 0.000 2.648 173 I HA 0.079 4.270 4.170 0.036 0.000 0.284 173 I C -1.365 174.802 176.117 0.084 0.000 1.153 173 I CA -1.572 59.772 61.300 0.074 0.000 1.426 173 I CB -0.476 37.503 38.000 -0.035 0.000 1.381 173 I HN -0.130 nan 8.210 nan 0.000 0.571 174 P HA -0.004 nan 4.420 nan 0.000 0.261 174 P C 0.558 177.888 177.300 0.051 0.000 1.173 174 P CA 0.145 63.293 63.100 0.080 0.000 0.760 174 P CB 0.413 32.165 31.700 0.087 0.000 0.783 175 K N 2.630 123.054 120.400 0.039 0.000 2.152 175 K HA -0.242 4.100 4.320 0.036 0.000 0.206 175 K C 1.763 178.392 176.600 0.048 0.000 1.048 175 K CA 1.460 57.772 56.287 0.042 0.000 0.933 175 K CB -0.130 32.390 32.500 0.033 0.000 0.721 175 K HN 0.270 nan 8.250 nan 0.000 0.447 176 K N 1.655 122.078 120.400 0.039 0.000 2.063 176 K HA -0.097 4.245 4.320 0.036 0.000 0.208 176 K C 1.654 178.277 176.600 0.038 0.000 1.048 176 K CA 1.352 57.659 56.287 0.033 0.000 0.928 176 K CB -0.087 32.429 32.500 0.026 0.000 0.713 176 K HN 0.129 nan 8.250 nan 0.000 0.442 177 I N -0.140 120.456 120.570 0.043 0.000 2.584 177 I HA -0.146 4.046 4.170 0.036 0.000 0.255 177 I C 1.913 178.072 176.117 0.070 0.000 1.145 177 I CA 0.488 61.814 61.300 0.043 0.000 1.462 177 I CB -0.084 37.934 38.000 0.031 0.000 1.102 177 I HN 0.076 nan 8.210 nan 0.000 0.433 178 L N 0.798 122.075 121.223 0.091 0.000 2.093 178 L HA -0.169 4.193 4.340 0.036 0.000 0.208 178 L C 1.725 178.712 176.870 0.195 0.000 1.085 178 L CA 1.196 56.145 54.840 0.181 0.000 0.755 178 L CB -0.490 41.665 42.059 0.160 0.000 0.904 178 L HN 0.342 nan 8.230 nan 0.000 0.435 179 N N -0.084 118.682 118.700 0.111 0.000 2.398 179 N HA -0.027 4.735 4.740 0.036 0.000 0.188 179 N C 0.447 175.981 175.510 0.040 0.000 1.122 179 N CA 0.317 53.408 53.050 0.068 0.000 0.866 179 N CB 0.134 38.652 38.487 0.052 0.000 0.970 179 N HN 0.270 nan 8.380 nan 0.000 0.462 180 K N 2.889 123.317 120.400 0.046 0.000 2.339 180 K HA 0.151 4.493 4.320 0.036 0.000 0.286 180 K C -2.300 174.318 176.600 0.030 0.000 1.050 180 K CA -1.359 54.947 56.287 0.032 0.000 0.956 180 K CB 0.802 33.320 32.500 0.030 0.000 0.990 180 K HN -0.059 nan 8.250 nan 0.000 0.475 181 P HA 0.154 nan 4.420 nan 0.000 0.271 181 P C -2.610 174.718 177.300 0.048 0.000 1.220 181 P CA -1.250 61.868 63.100 0.030 0.000 0.768 181 P CB 0.235 31.945 31.700 0.017 0.000 0.848 182 P HA 0.091 nan 4.420 nan 0.000 0.264 182 P C -0.226 177.135 177.300 0.102 0.000 1.183 182 P CA 0.652 63.823 63.100 0.119 0.000 0.763 182 P CB 0.324 32.168 31.700 0.240 0.000 0.807 183 S N 1.965 117.710 115.700 0.075 0.000 2.605 183 S HA 0.497 4.989 4.470 0.036 0.000 0.279 183 S C 0.835 175.435 174.600 -0.000 0.000 1.166 183 S CA -0.075 58.142 58.200 0.029 0.000 0.975 183 S CB 0.703 63.882 63.200 -0.035 0.000 1.111 183 S HN 0.343 nan 8.310 nan 0.000 0.465 184 A N 3.315 126.129 122.820 -0.011 0.000 2.024 184 A HA 0.061 4.403 4.320 0.036 0.000 0.220 184 A C 1.123 178.652 177.584 -0.092 0.000 1.164 184 A CA 1.903 53.900 52.037 -0.067 0.000 0.643 184 A CB -0.990 17.933 19.000 -0.130 0.000 0.806 184 A HN 1.456 nan 8.150 nan 0.000 0.451 185 D N -2.761 117.550 120.400 -0.148 0.000 2.800 185 D HA -0.143 4.518 4.640 0.036 0.000 0.232 185 D C 0.320 176.555 176.300 -0.110 0.000 1.137 185 D CA 0.923 54.838 54.000 -0.142 0.000 0.718 185 D CB -1.543 39.215 40.800 -0.070 0.000 1.084 185 D HN 0.466 nan 8.370 nan 0.000 0.432 186 L N -0.567 120.571 121.223 -0.142 0.000 2.592 186 L HA 0.210 4.571 4.340 0.036 0.000 0.227 186 L C 0.541 177.511 176.870 0.167 0.000 1.127 186 L CA 0.081 54.931 54.840 0.016 0.000 0.884 186 L CB -0.145 41.956 42.059 0.071 0.000 1.065 186 L HN 0.300 nan 8.230 nan 0.000 0.457 187 F N -4.132 115.839 119.950 0.034 0.000 2.708 187 F HA 0.435 4.990 4.527 0.047 0.000 0.309 187 F C -0.738 175.085 175.800 0.039 0.000 1.120 187 F CA -1.625 56.400 58.000 0.041 0.000 0.978 187 F CB 0.190 39.218 39.000 0.046 0.000 1.283 187 F HN -0.419 nan 8.300 nan 0.000 0.439 188 V N 3.241 123.307 119.914 0.254 0.000 2.584 188 V HA 0.355 4.497 4.120 0.036 0.000 0.303 188 V C 1.241 177.445 176.094 0.184 0.000 1.035 188 V CA 1.601 63.989 62.300 0.146 0.000 1.172 188 V CB 0.008 31.915 31.823 0.140 0.000 0.896 188 V HN 1.770 nan 8.190 nan 0.000 0.486 189 G N 2.961 111.785 108.800 0.038 0.000 2.199 189 G HA2 -0.278 3.703 3.960 0.036 0.000 0.254 189 G HA3 -0.278 3.703 3.960 0.036 0.000 0.254 189 G C 0.328 175.205 174.900 -0.038 0.000 0.982 189 G CA 0.396 45.528 45.100 0.053 0.000 0.632 189 G HN 0.831 nan 8.290 nan 0.000 0.529 190 Q N 0.927 120.488 119.800 -0.397 0.000 2.395 190 Q HA 0.491 4.852 4.340 0.036 0.000 0.271 190 Q C 0.349 176.207 176.000 -0.236 0.000 1.026 190 Q CA 0.749 56.168 55.803 -0.641 0.000 0.900 190 Q CB 0.470 28.309 28.738 -1.497 0.000 1.266 190 Q HN 1.047 nan 8.270 nan 0.000 0.430 191 S N 1.776 117.421 115.700 -0.091 0.000 2.537 191 S HA 0.189 4.681 4.470 0.036 0.000 0.271 191 S C -0.557 174.066 174.600 0.039 0.000 1.148 191 S CA -0.775 57.417 58.200 -0.013 0.000 0.868 191 S CB 1.384 64.578 63.200 -0.009 0.000 1.115 191 S HN 0.691 nan 8.310 nan 0.000 0.461 192 D N 1.631 122.072 120.400 0.068 0.000 2.123 192 D HA -0.079 4.583 4.640 0.036 0.000 0.196 192 D C 1.585 177.781 176.300 -0.173 0.000 0.992 192 D CA 1.712 55.706 54.000 -0.010 0.000 0.833 192 D CB -0.034 40.834 40.800 0.113 0.000 0.954 192 D HN 0.815 nan 8.370 nan 0.000 0.455 193 E N 0.312 120.440 120.200 -0.121 0.000 2.110 193 E HA -0.174 4.198 4.350 0.036 0.000 0.193 193 E C 1.694 178.218 176.600 -0.127 0.000 0.988 193 E CA 0.909 57.218 56.400 -0.151 0.000 0.804 193 E CB 0.191 29.833 29.700 -0.097 0.000 0.745 193 E HN 0.185 nan 8.360 nan 0.000 0.458 194 K N 0.236 120.597 120.400 -0.066 0.000 2.062 194 K HA -0.111 4.231 4.320 0.036 0.000 0.205 194 K C 1.806 178.391 176.600 -0.025 0.000 1.051 194 K CA 1.395 57.660 56.287 -0.036 0.000 0.941 194 K CB 0.034 32.548 32.500 0.023 0.000 0.719 194 K HN 0.063 nan 8.250 nan 0.000 0.440 195 D N 0.947 121.350 120.400 0.006 0.000 2.117 195 D HA -0.094 4.568 4.640 0.036 0.000 0.198 195 D C 1.866 178.125 176.300 -0.067 0.000 0.982 195 D CA 1.027 55.051 54.000 0.041 0.000 0.828 195 D CB -0.031 40.879 40.800 0.183 0.000 0.967 195 D HN 0.099 nan 8.370 nan 0.000 0.464 196 L N -0.958 120.146 121.223 -0.198 0.000 2.270 196 L HA 0.141 4.503 4.340 0.036 0.000 0.210 196 L C 1.907 178.722 176.870 -0.091 0.000 1.104 196 L CA 0.822 55.545 54.840 -0.194 0.000 0.804 196 L CB -0.149 41.704 42.059 -0.344 0.000 0.937 196 L HN 0.214 nan 8.230 nan 0.000 0.450 197 G N -1.210 107.476 108.800 -0.191 0.000 2.241 197 G HA2 -0.284 3.697 3.960 0.036 0.000 0.244 197 G HA3 -0.284 3.697 3.960 0.036 0.000 0.244 197 G C -0.035 174.465 174.900 -0.666 0.000 0.998 197 G CA -0.045 44.806 45.100 -0.415 0.000 0.621 197 G HN 0.282 nan 8.290 nan 0.000 0.519 198 Y N 0.869 121.072 120.300 -0.161 0.000 2.553 198 Y HA 0.648 5.220 4.550 0.037 0.000 0.347 198 Y C -2.258 173.503 175.900 -0.232 0.000 1.019 198 Y CA -2.264 55.744 58.100 -0.153 0.000 1.032 198 Y CB 1.933 40.319 38.460 -0.124 0.000 1.284 198 Y HN -0.002 nan 8.280 nan 0.000 0.466 199 P HA 0.102 nan 4.420 nan 0.000 0.276 199 P C -0.191 177.049 177.300 -0.101 0.000 1.244 199 P CA -0.228 62.818 63.100 -0.091 0.000 0.801 199 P CB 1.140 32.830 31.700 -0.016 0.000 1.006 200 Y N 0.325 120.629 120.300 0.008 0.000 2.483 200 Y HA -0.175 4.397 4.550 0.035 0.000 0.291 200 Y C 2.678 178.584 175.900 0.009 0.000 1.143 200 Y CA 1.959 60.067 58.100 0.013 0.000 1.289 200 Y CB -0.930 37.540 38.460 0.016 0.000 0.983 200 Y HN 0.391 nan 8.280 nan 0.000 0.556 201 S N -1.945 113.825 115.700 0.116 0.000 2.453 201 S HA -0.076 4.416 4.470 0.036 0.000 0.231 201 S C 1.706 176.339 174.600 0.055 0.000 1.005 201 S CA 1.145 59.386 58.200 0.068 0.000 0.949 201 S CB -0.685 62.534 63.200 0.033 0.000 0.774 201 S HN 0.187 nan 8.310 nan 0.000 0.510 202 V N 0.832 120.775 119.914 0.049 0.000 3.085 202 V HA 0.261 4.403 4.120 0.036 0.000 0.245 202 V C 2.186 178.276 176.094 -0.006 0.000 1.114 202 V CA 0.435 62.757 62.300 0.035 0.000 1.108 202 V CB -0.361 31.493 31.823 0.052 0.000 0.798 202 V HN 0.406 nan 8.190 nan 0.000 0.471 203 I N 0.392 120.950 120.570 -0.020 0.000 2.233 203 I HA -0.146 4.045 4.170 0.036 0.000 0.243 203 I C 2.218 178.339 176.117 0.007 0.000 1.093 203 I CA 1.410 62.678 61.300 -0.053 0.000 1.380 203 I CB -0.363 37.601 38.000 -0.060 0.000 1.067 203 I HN 0.262 nan 8.210 nan 0.000 0.413 204 D N 1.146 121.601 120.400 0.092 0.000 2.123 204 D HA -0.142 4.519 4.640 0.036 0.000 0.196 204 D C -0.568 175.654 176.300 -0.130 0.000 0.992 204 D CA 1.500 55.525 54.000 0.041 0.000 0.833 204 D CB -1.559 39.300 40.800 0.098 0.000 0.954 204 D HN 0.308 nan 8.370 nan 0.000 0.455 205 P HA -0.127 nan 4.420 nan 0.000 0.217 205 P C 1.893 179.174 177.300 -0.032 0.000 1.150 205 P CA 0.818 63.905 63.100 -0.022 0.000 0.832 205 P CB 0.108 31.867 31.700 0.098 0.000 0.787 206 L N -0.418 120.721 121.223 -0.141 0.000 2.072 206 L HA -0.056 4.306 4.340 0.036 0.000 0.205 206 L C 2.570 179.279 176.870 -0.269 0.000 1.079 206 L CA 1.543 56.082 54.840 -0.502 0.000 0.752 206 L CB -1.486 40.181 42.059 -0.653 0.000 0.906 206 L HN -0.204 nan 8.230 nan 0.000 0.436 207 L N -0.615 120.523 121.223 -0.140 0.000 2.083 207 L HA -0.231 4.131 4.340 0.036 0.000 0.209 207 L C 2.576 179.422 176.870 -0.041 0.000 1.083 207 L CA 1.416 56.262 54.840 0.010 0.000 0.752 207 L CB -0.614 41.584 42.059 0.231 0.000 0.899 207 L HN 0.298 nan 8.230 nan 0.000 0.433 208 K N -0.224 119.962 120.400 -0.356 0.000 2.057 208 K HA -0.165 4.177 4.320 0.036 0.000 0.207 208 K C 1.700 178.210 176.600 -0.150 0.000 1.049 208 K CA 1.367 57.386 56.287 -0.447 0.000 0.931 208 K CB -0.124 32.023 32.500 -0.588 0.000 0.714 208 K HN 0.271 nan 8.250 nan 0.000 0.440 209 D N 0.905 121.240 120.400 -0.109 0.000 2.144 209 D HA -0.085 4.576 4.640 0.036 0.000 0.200 209 D C 1.897 178.160 176.300 -0.061 0.000 0.978 209 D CA 0.927 54.889 54.000 -0.062 0.000 0.833 209 D CB -0.032 40.777 40.800 0.015 0.000 0.961 209 D HN 0.178 nan 8.370 nan 0.000 0.470 210 I N 0.746 121.319 120.570 0.004 0.000 2.252 210 I HA -0.235 3.956 4.170 0.036 0.000 0.245 210 I C 2.368 178.550 176.117 0.108 0.000 1.102 210 I CA 0.919 62.306 61.300 0.146 0.000 1.385 210 I CB -0.039 38.047 38.000 0.142 0.000 1.064 210 I HN -0.099 nan 8.210 nan 0.000 0.414 211 E N 1.432 121.690 120.200 0.098 0.000 2.150 211 E HA -0.169 4.202 4.350 0.036 0.000 0.193 211 E C 2.040 178.659 176.600 0.030 0.000 0.985 211 E CA 1.548 58.016 56.400 0.114 0.000 0.814 211 E CB -0.050 29.797 29.700 0.246 0.000 0.752 211 E HN 0.420 nan 8.360 nan 0.000 0.466 212 A N -0.013 122.789 122.820 -0.030 0.000 1.930 212 A HA 0.027 4.369 4.320 0.036 0.000 0.215 212 A C 2.156 179.632 177.584 -0.179 0.000 1.176 212 A CA 1.053 53.042 52.037 -0.081 0.000 0.632 212 A CB -0.368 18.581 19.000 -0.084 0.000 0.819 212 A HN 0.306 nan 8.150 nan 0.000 0.445 213 L N -2.447 118.570 121.223 -0.345 0.000 2.168 213 L HA 0.136 4.498 4.340 0.036 0.000 0.203 213 L C 0.154 176.546 176.870 -0.797 0.000 1.078 213 L CA 0.572 54.979 54.840 -0.721 0.000 0.780 213 L CB -0.109 41.203 42.059 -1.244 0.000 0.939 213 L HN 0.373 nan 8.230 nan 0.000 0.451 214 F N -0.631 119.322 119.950 0.005 0.000 2.523 214 F HA 0.287 4.836 4.527 0.036 0.000 0.322 214 F C 1.278 177.084 175.800 0.009 0.000 1.361 214 F CA -0.364 57.639 58.000 0.005 0.000 1.151 214 F CB 0.317 39.316 39.000 -0.001 0.000 1.391 214 F HN -0.095 nan 8.300 nan 0.000 0.566 215 Q N 0.307 120.169 119.800 0.104 0.000 2.163 215 Q HA -0.021 4.341 4.340 0.036 0.000 0.198 215 Q C 0.610 176.655 176.000 0.074 0.000 0.954 215 Q CA 1.412 57.261 55.803 0.077 0.000 0.851 215 Q CB 0.409 29.170 28.738 0.039 0.000 0.928 215 Q HN 0.488 nan 8.270 nan 0.000 0.459 216 T N -0.163 114.436 114.554 0.075 0.000 3.288 216 T HA 0.350 4.721 4.350 0.036 0.000 0.293 216 T C -0.342 174.403 174.700 0.077 0.000 1.008 216 T CA 0.219 62.356 62.100 0.062 0.000 0.929 216 T CB 0.862 69.756 68.868 0.043 0.000 1.152 216 T HN 0.159 nan 8.240 nan 0.000 0.517 217 K N 2.021 122.493 120.400 0.120 0.000 2.480 217 K HA 0.828 5.170 4.320 0.036 0.000 0.258 217 K C -3.322 173.350 176.600 0.120 0.000 0.990 217 K CA -2.225 54.138 56.287 0.127 0.000 0.857 217 K CB -0.093 32.509 32.500 0.170 0.000 1.384 217 K HN -0.005 nan 8.250 nan 0.000 0.446 218 P HA 0.255 nan 4.420 nan 0.000 0.268 218 P C -0.467 176.647 177.300 -0.310 0.000 1.205 218 P CA -0.191 62.864 63.100 -0.076 0.000 0.771 218 P CB 0.201 31.862 31.700 -0.065 0.000 0.858 219 I N 2.440 122.735 120.570 -0.458 0.000 2.556 219 I HA 0.014 4.205 4.170 0.036 0.000 0.284 219 I C 1.103 176.695 176.117 -0.875 0.000 1.114 219 I CA 0.517 61.208 61.300 -1.016 0.000 1.418 219 I CB 0.133 37.828 38.000 -0.508 0.000 1.394 219 I HN 0.286 nan 8.210 nan 0.000 0.552 220 D N 5.524 125.181 120.400 -1.239 0.000 2.473 220 D HA 0.073 4.735 4.640 0.036 0.000 0.226 220 D C 1.253 177.418 176.300 -0.224 0.000 1.089 220 D CA -0.273 53.462 54.000 -0.442 0.000 0.883 220 D CB 1.206 41.925 40.800 -0.134 0.000 1.029 220 D HN 0.695 nan 8.370 nan 0.000 0.517 221 T N 1.006 115.462 114.554 -0.162 0.000 2.849 221 T HA -0.214 4.158 4.350 0.036 0.000 0.270 221 T C 1.485 176.183 174.700 -0.005 0.000 1.066 221 T CA 0.958 63.014 62.100 -0.073 0.000 1.130 221 T CB 0.147 68.976 68.868 -0.065 0.000 0.864 221 T HN 0.230 nan 8.240 nan 0.000 0.481 222 E N 1.245 121.445 120.200 -0.000 0.000 2.106 222 E HA -0.042 4.330 4.350 0.036 0.000 0.192 222 E C 2.354 178.993 176.600 0.066 0.000 0.984 222 E CA 1.443 57.860 56.400 0.029 0.000 0.806 222 E CB -0.828 28.884 29.700 0.020 0.000 0.750 222 E HN 0.575 nan 8.360 nan 0.000 0.458 223 T N 0.751 115.366 114.554 0.102 0.000 2.746 223 T HA -0.090 4.282 4.350 0.036 0.000 0.267 223 T C 1.810 176.613 174.700 0.171 0.000 1.039 223 T CA 1.190 63.384 62.100 0.157 0.000 1.142 223 T CB -0.218 68.819 68.868 0.282 0.000 0.866 223 T HN 0.128 nan 8.240 nan 0.000 0.444 224 L N 0.743 122.079 121.223 0.189 0.000 2.141 224 L HA -0.042 4.320 4.340 0.036 0.000 0.209 224 L C 3.025 180.030 176.870 0.226 0.000 1.094 224 L CA 1.000 55.971 54.840 0.218 0.000 0.763 224 L CB -0.671 41.459 42.059 0.119 0.000 0.908 224 L HN 0.240 nan 8.230 nan 0.000 0.437 225 A N -0.268 122.631 122.820 0.132 0.000 1.933 225 A HA -0.230 4.112 4.320 0.036 0.000 0.218 225 A C 2.217 179.845 177.584 0.074 0.000 1.175 225 A CA 1.392 53.487 52.037 0.098 0.000 0.628 225 A CB -0.393 18.641 19.000 0.057 0.000 0.814 225 A HN 0.479 nan 8.150 nan 0.000 0.444 226 Q N -0.507 119.335 119.800 0.070 0.000 2.224 226 Q HA 0.033 4.395 4.340 0.036 0.000 0.203 226 Q C 1.656 177.670 176.000 0.023 0.000 0.970 226 Q CA 0.842 56.669 55.803 0.041 0.000 0.865 226 Q CB -0.255 28.509 28.738 0.043 0.000 0.922 226 Q HN 0.653 nan 8.270 nan 0.000 0.445 227 L N -0.698 120.558 121.223 0.055 0.000 2.551 227 L HA 0.023 4.385 4.340 0.036 0.000 0.228 227 L C 1.092 177.860 176.870 -0.171 0.000 1.153 227 L CA 0.618 55.453 54.840 -0.008 0.000 0.851 227 L CB -0.119 42.014 42.059 0.124 0.000 0.959 227 L HN 0.456 nan 8.230 nan 0.000 0.451 228 G N -1.515 107.214 108.800 -0.117 0.000 2.134 228 G HA2 -0.280 3.702 3.960 0.036 0.000 0.209 228 G HA3 -0.280 3.702 3.960 0.036 0.000 0.209 228 G C -0.097 174.669 174.900 -0.223 0.000 0.993 228 G CA -0.616 44.379 45.100 -0.175 0.000 0.669 228 G HN 0.242 nan 8.290 nan 0.000 0.519 229 Y N 0.860 121.148 120.300 -0.020 0.000 2.299 229 Y HA 0.454 5.026 4.550 0.037 0.000 0.326 229 Y C 0.926 176.807 175.900 -0.032 0.000 1.164 229 Y CA -0.339 57.741 58.100 -0.033 0.000 1.234 229 Y CB 0.844 39.280 38.460 -0.040 0.000 1.219 229 Y HN 0.164 nan 8.280 nan 0.000 0.497 230 D N 2.173 122.651 120.400 0.131 0.000 2.488 230 D HA -0.097 4.564 4.640 0.036 0.000 0.238 230 D C 1.042 177.374 176.300 0.054 0.000 1.138 230 D CA 0.281 54.321 54.000 0.067 0.000 0.873 230 D CB 0.984 41.816 40.800 0.053 0.000 1.183 230 D HN 0.659 nan 8.370 nan 0.000 0.458 231 E N 3.297 123.522 120.200 0.042 0.000 2.038 231 E HA -0.175 4.197 4.350 0.036 0.000 0.195 231 E C 1.854 178.466 176.600 0.020 0.000 1.000 231 E CA 1.334 57.752 56.400 0.029 0.000 0.803 231 E CB -0.103 29.613 29.700 0.025 0.000 0.750 231 E HN 0.588 nan 8.360 nan 0.000 0.448 232 I N 0.704 121.295 120.570 0.034 0.000 2.208 232 I HA -0.245 3.947 4.170 0.036 0.000 0.245 232 I C 2.576 178.711 176.117 0.031 0.000 1.097 232 I CA 1.082 62.412 61.300 0.050 0.000 1.363 232 I CB -1.222 36.832 38.000 0.089 0.000 1.051 232 I HN 0.277 nan 8.210 nan 0.000 0.413 233 L N 0.310 121.518 121.223 -0.026 0.000 2.012 233 L HA -0.215 4.147 4.340 0.036 0.000 0.210 233 L C 2.634 179.389 176.870 -0.192 0.000 1.073 233 L CA 1.306 56.008 54.840 -0.231 0.000 0.748 233 L CB -0.093 41.779 42.059 -0.312 0.000 0.891 233 L HN -0.006 nan 8.230 nan 0.000 0.431 234 V N 0.425 120.272 119.914 -0.112 0.000 2.343 234 V HA -0.320 3.822 4.120 0.036 0.000 0.247 234 V C 3.105 179.152 176.094 -0.078 0.000 1.051 234 V CA 2.425 64.660 62.300 -0.108 0.000 1.036 234 V CB -1.207 30.583 31.823 -0.056 0.000 0.654 234 V HN 0.594 nan 8.190 nan 0.000 0.451 235 K N 0.375 120.749 120.400 -0.043 0.000 2.057 235 K HA -0.235 4.107 4.320 0.036 0.000 0.207 235 K C 1.972 178.562 176.600 -0.017 0.000 1.049 235 K CA 1.885 58.157 56.287 -0.025 0.000 0.931 235 K CB -1.076 31.422 32.500 -0.004 0.000 0.714 235 K HN 0.582 nan 8.250 nan 0.000 0.440 236 N N 0.498 119.192 118.700 -0.009 0.000 2.080 236 N HA -0.087 4.675 4.740 0.036 0.000 0.189 236 N C 1.685 177.188 175.510 -0.012 0.000 1.036 236 N CA 1.610 54.672 53.050 0.020 0.000 0.846 236 N CB -0.045 38.501 38.487 0.098 0.000 1.015 236 N HN 0.313 nan 8.380 nan 0.000 0.423 237 I N 1.228 121.756 120.570 -0.069 0.000 2.252 237 I HA -0.157 4.035 4.170 0.036 0.000 0.245 237 I C 2.100 178.185 176.117 -0.054 0.000 1.102 237 I CA 1.026 62.279 61.300 -0.079 0.000 1.385 237 I CB -1.642 36.270 38.000 -0.147 0.000 1.064 237 I HN 0.136 nan 8.210 nan 0.000 0.414 238 T N 0.202 114.717 114.554 -0.064 0.000 2.746 238 T HA -0.169 4.203 4.350 0.036 0.000 0.267 238 T C 2.166 176.847 174.700 -0.031 0.000 1.039 238 T CA 1.910 63.976 62.100 -0.057 0.000 1.142 238 T CB -0.223 68.599 68.868 -0.077 0.000 0.866 238 T HN 0.309 nan 8.240 nan 0.000 0.444 239 S N 0.766 116.455 115.700 -0.018 0.000 2.368 239 S HA -0.145 4.347 4.470 0.036 0.000 0.225 239 S C 2.241 176.852 174.600 0.018 0.000 1.030 239 S CA 0.866 59.068 58.200 0.002 0.000 0.999 239 S CB -0.170 63.037 63.200 0.011 0.000 0.844 239 S HN 0.248 nan 8.310 nan 0.000 0.459 240 R N 0.848 121.359 120.500 0.017 0.000 2.073 240 R HA 0.043 4.405 4.340 0.036 0.000 0.234 240 R C 2.305 178.619 176.300 0.024 0.000 1.134 240 R CA 1.480 57.598 56.100 0.031 0.000 0.952 240 R CB -1.256 29.061 30.300 0.028 0.000 0.850 240 R HN 0.533 nan 8.270 nan 0.000 0.433 241 I N 1.282 121.856 120.570 0.008 0.000 2.142 241 I HA -0.316 3.876 4.170 0.036 0.000 0.240 241 I C 2.450 178.570 176.117 0.006 0.000 1.078 241 I CA 1.495 62.796 61.300 0.002 0.000 1.343 241 I CB -0.392 37.608 38.000 0.000 0.000 1.046 241 I HN 0.211 nan 8.210 nan 0.000 0.405 242 Q N 0.544 120.350 119.800 0.010 0.000 2.167 242 Q HA -0.234 4.128 4.340 0.036 0.000 0.202 242 Q C 2.200 178.238 176.000 0.064 0.000 0.970 242 Q CA 1.216 57.033 55.803 0.023 0.000 0.855 242 Q CB -0.213 28.528 28.738 0.006 0.000 0.911 242 Q HN 0.436 nan 8.270 nan 0.000 0.438 243 K N 0.689 121.133 120.400 0.073 0.000 2.211 243 K HA -0.077 4.265 4.320 0.036 0.000 0.203 243 K C 0.874 177.613 176.600 0.232 0.000 1.050 243 K CA 0.917 57.284 56.287 0.132 0.000 0.945 243 K CB 0.269 32.835 32.500 0.109 0.000 0.732 243 K HN 0.141 nan 8.250 nan 0.000 0.451 244 N N 0.091 118.840 118.700 0.082 0.000 2.204 244 N HA 0.087 4.849 4.740 0.036 0.000 0.219 244 N C 0.787 176.095 175.510 -0.337 0.000 1.151 244 N CA 0.319 53.270 53.050 -0.166 0.000 0.867 244 N CB 1.107 39.486 38.487 -0.180 0.000 1.043 244 N HN 0.158 nan 8.380 nan 0.000 0.516 245 A N 1.099 123.874 122.820 -0.074 0.000 2.024 245 A HA -0.176 4.166 4.320 0.036 0.000 0.220 245 A C 1.786 179.318 177.584 -0.087 0.000 1.164 245 A CA 1.005 53.003 52.037 -0.064 0.000 0.643 245 A CB -0.981 18.034 19.000 0.025 0.000 0.806 245 A HN 0.428 nan 8.150 nan 0.000 0.451 246 F N 0.083 120.022 119.950 -0.017 0.000 2.269 246 F HA -0.037 4.511 4.527 0.034 0.000 0.301 246 F C 1.600 177.370 175.800 -0.050 0.000 1.082 246 F CA 1.416 59.402 58.000 -0.023 0.000 1.360 246 F CB -0.472 38.516 39.000 -0.019 0.000 1.041 246 F HN 0.064 nan 8.300 nan 0.000 0.512 247 K N 0.913 120.792 120.400 -0.869 0.000 2.365 247 K HA 0.072 4.414 4.320 0.036 0.000 0.199 247 K C 1.396 177.827 176.600 -0.282 0.000 1.045 247 K CA 0.889 56.816 56.287 -0.600 0.000 0.962 247 K CB -0.210 31.866 32.500 -0.707 0.000 0.759 247 K HN 0.421 nan 8.250 nan 0.000 0.469 248 L N 0.615 121.719 121.223 -0.198 0.000 2.667 248 L HA 0.142 4.504 4.340 0.036 0.000 0.232 248 L C -0.055 176.790 176.870 -0.040 0.000 1.138 248 L CA 0.042 54.820 54.840 -0.104 0.000 0.921 248 L CB 0.165 42.170 42.059 -0.090 0.000 1.180 248 L HN 0.066 nan 8.230 nan 0.000 0.487 249 E N -0.093 120.099 120.200 -0.014 0.000 2.320 249 E HA 0.535 4.907 4.350 0.036 0.000 0.264 249 E C -0.892 175.746 176.600 0.063 0.000 0.923 249 E CA -0.879 55.542 56.400 0.034 0.000 0.796 249 E CB 2.425 32.161 29.700 0.059 0.000 1.262 249 E HN -0.002 nan 8.360 nan 0.000 0.428 250 L N 2.351 123.615 121.223 0.069 0.000 2.439 250 L HA 0.335 4.697 4.340 0.036 0.000 0.261 250 L C -1.732 175.198 176.870 0.100 0.000 1.153 250 L CA -1.748 53.144 54.840 0.087 0.000 0.808 250 L CB 0.020 42.119 42.059 0.066 0.000 1.126 250 L HN 0.382 nan 8.230 nan 0.000 0.460 251 P HA 0.098 nan 4.420 nan 0.000 0.269 251 P C -0.999 176.342 177.300 0.067 0.000 1.209 251 P CA -0.480 62.683 63.100 0.105 0.000 0.776 251 P CB 0.767 32.532 31.700 0.108 0.000 0.876 252 A N 3.902 126.755 122.820 0.055 0.000 2.451 252 A HA 0.399 4.741 4.320 0.036 0.000 0.266 252 A C 0.252 177.854 177.584 0.029 0.000 1.119 252 A CA -0.254 51.806 52.037 0.038 0.000 0.786 252 A CB -0.493 18.524 19.000 0.029 0.000 1.061 252 A HN 0.398 nan 8.150 nan 0.000 0.503 253 I N 2.175 122.760 120.570 0.025 0.000 2.406 253 I HA 0.398 4.590 4.170 0.036 0.000 0.290 253 I C 0.786 176.912 176.117 0.015 0.000 0.999 253 I CA -0.671 60.640 61.300 0.018 0.000 1.124 253 I CB 0.938 38.949 38.000 0.018 0.000 1.289 253 I HN 0.709 nan 8.210 nan 0.000 0.441 254 A N 5.088 127.915 122.820 0.011 0.000 2.524 254 A HA 0.423 4.765 4.320 0.036 0.000 0.250 254 A C 0.835 178.425 177.584 0.009 0.000 1.078 254 A CA -0.153 51.890 52.037 0.009 0.000 0.761 254 A CB -0.319 18.685 19.000 0.007 0.000 1.012 254 A HN 0.872 nan 8.150 nan 0.000 0.500 255 K N 2.742 123.148 120.400 0.010 0.000 2.380 255 K HA 0.211 4.553 4.320 0.036 0.000 0.267 255 K C 0.486 177.091 176.600 0.008 0.000 0.990 255 K CA 0.347 56.640 56.287 0.009 0.000 0.946 255 K CB 0.060 32.566 32.500 0.010 0.000 0.937 255 K HN 0.935 nan 8.250 nan 0.000 0.491 256 R N 0.436 120.940 120.500 0.007 0.000 2.480 256 R HA 0.336 4.698 4.340 0.036 0.000 0.303 256 R C 0.837 177.140 176.300 0.006 0.000 0.985 256 R CA 0.741 56.844 56.100 0.006 0.000 1.051 256 R CB -1.085 29.218 30.300 0.006 0.000 0.935 256 R HN 0.622 nan 8.270 nan 0.000 0.410 257 F N 0.000 119.953 119.950 0.005 0.000 2.286 257 F HA 0.000 4.549 4.527 0.036 0.000 0.279 257 F CA 0.000 58.003 58.000 0.004 0.000 1.383 257 F CB 0.000 39.002 39.000 0.004 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574