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 1m57_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQARGGTYEL 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.824 176.870 -0.077 0.000 1.165 30 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 30 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 31 E N 3.873 124.007 120.200 -0.109 0.000 2.255 31 E HA 0.466 4.816 4.350 0.000 0.000 0.245 31 E C -0.971 175.488 176.600 -0.235 0.000 0.909 31 E CA -0.559 55.760 56.400 -0.135 0.000 0.747 31 E CB 1.126 30.760 29.700 -0.111 0.000 1.215 31 E HN 0.453 nan 8.360 nan 0.000 0.424 32 I N 6.498 126.942 120.570 -0.209 0.000 2.294 32 I HA 0.064 4.234 4.170 0.000 0.000 0.295 32 I C 0.668 176.594 176.117 -0.318 0.000 1.098 32 I CA -0.106 61.008 61.300 -0.309 0.000 1.277 32 I CB 0.388 38.266 38.000 -0.204 0.000 1.434 32 I HN 0.630 nan 8.210 nan 0.000 0.498 33 I N 4.068 124.334 120.570 -0.506 0.000 3.649 33 I HA 0.150 4.320 4.170 0.000 0.000 0.234 33 I C 1.800 177.793 176.117 -0.207 0.000 1.053 33 I CA 0.575 61.680 61.300 -0.325 0.000 1.538 33 I CB -0.909 36.923 38.000 -0.279 0.000 1.445 33 I HN 0.519 nan 8.210 nan 0.000 0.464 34 G N 3.375 112.069 108.800 -0.178 0.000 2.563 34 G HA2 0.241 4.201 3.960 0.000 0.000 0.295 34 G HA3 0.241 4.201 3.960 0.000 0.000 0.295 34 G C 0.219 175.092 174.900 -0.045 0.000 0.874 34 G CA 0.109 45.233 45.100 0.039 0.000 1.642 34 G HN 0.386 nan 8.290 nan 0.000 0.483 35 R N 2.797 123.291 120.500 -0.010 0.000 2.629 35 R HA 0.425 4.765 4.340 0.000 0.000 0.266 35 R C -2.999 173.329 176.300 0.046 0.000 1.051 35 R CA -1.572 54.555 56.100 0.045 0.000 0.895 35 R CB 1.980 32.293 30.300 0.021 0.000 1.246 35 R HN 0.188 nan 8.270 nan 0.000 0.459 36 P HA 0.039 nan 4.420 nan 0.000 0.266 36 P C -1.307 176.012 177.300 0.031 0.000 1.195 36 P CA 0.057 63.181 63.100 0.040 0.000 0.768 36 P CB 0.595 32.316 31.700 0.034 0.000 0.838 37 Q N 3.001 122.813 119.800 0.019 0.000 2.331 37 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 37 Q C -2.232 173.773 176.000 0.009 0.000 1.006 37 Q CA -2.053 53.758 55.803 0.013 0.000 0.818 37 Q CB 0.880 29.622 28.738 0.005 0.000 1.276 37 Q HN 0.342 nan 8.270 nan 0.000 0.450 38 P HA -0.085 nan 4.420 nan 0.000 0.261 38 P C 0.612 177.912 177.300 0.001 0.000 1.165 38 P CA 1.131 64.237 63.100 0.009 0.000 0.759 38 P CB 0.323 32.030 31.700 0.012 0.000 0.772 39 G N 2.207 111.006 108.800 -0.002 0.000 2.166 39 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 39 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 39 G C 0.671 175.560 174.900 -0.017 0.000 0.986 39 G CA -0.087 45.007 45.100 -0.009 0.000 0.683 39 G HN 0.928 nan 8.290 nan 0.000 0.527 40 G N -0.769 108.021 108.800 -0.017 0.000 2.491 40 G HA2 0.538 4.498 3.960 0.000 0.000 0.242 40 G HA3 0.538 4.498 3.960 0.000 0.000 0.242 40 G C 0.972 175.847 174.900 -0.042 0.000 1.266 40 G CA 1.044 46.128 45.100 -0.027 0.000 0.844 40 G HN 1.359 nan 8.290 nan 0.000 0.571 41 T N -1.103 113.413 114.554 -0.064 0.000 3.087 41 T HA 0.428 4.778 4.350 0.000 0.000 0.283 41 T C 1.027 175.637 174.700 -0.150 0.000 0.956 41 T CA 0.617 62.663 62.100 -0.089 0.000 0.894 41 T CB 0.445 69.265 68.868 -0.080 0.000 1.160 41 T HN 0.791 nan 8.240 nan 0.000 0.532 42 G N 0.650 109.357 108.800 -0.155 0.000 2.940 42 G HA2 0.646 4.606 3.960 0.000 0.000 0.164 42 G HA3 0.646 4.606 3.960 0.000 0.000 0.164 42 G C -0.917 173.842 174.900 -0.236 0.000 1.326 42 G CA -0.812 44.134 45.100 -0.258 0.000 1.020 42 G HN 0.155 nan 8.290 nan 0.000 0.586 43 F N -0.671 119.189 119.950 -0.151 0.000 2.561 43 F HA 0.522 5.049 4.527 0.000 0.000 0.384 43 F C 0.729 176.444 175.800 -0.142 0.000 1.131 43 F CA -0.793 57.105 58.000 -0.171 0.000 1.133 43 F CB 0.760 39.517 39.000 -0.405 0.000 1.506 43 F HN 0.146 nan 8.300 nan 0.000 0.499 44 Q N 0.778 120.669 119.800 0.152 0.000 2.282 44 Q HA 0.364 4.704 4.340 0.000 0.000 0.260 44 Q C -2.403 173.637 176.000 0.067 0.000 0.964 44 Q CA -1.989 53.856 55.803 0.070 0.000 0.880 44 Q CB 1.435 30.208 28.738 0.059 0.000 1.286 44 Q HN 0.134 nan 8.270 nan 0.000 0.445 45 P HA -0.208 nan 4.420 nan 0.000 0.269 45 P C -0.649 176.721 177.300 0.117 0.000 1.153 45 P CA 0.678 63.826 63.100 0.080 0.000 0.754 45 P CB 0.395 32.137 31.700 0.070 0.000 0.758 46 S N 2.141 117.929 115.700 0.147 0.000 2.405 46 S HA 0.411 4.881 4.470 0.000 0.000 0.291 46 S C 1.075 175.648 174.600 -0.044 0.000 1.137 46 S CA -0.015 58.230 58.200 0.075 0.000 1.061 46 S CB -0.537 62.728 63.200 0.109 0.000 1.001 46 S HN 0.458 nan 8.310 nan 0.000 0.507 47 A N 3.961 126.663 122.820 -0.197 0.000 2.308 47 A HA 0.503 4.823 4.320 0.000 0.000 0.217 47 A C 0.663 178.163 177.584 -0.140 0.000 1.216 47 A CA 0.325 52.176 52.037 -0.310 0.000 0.864 47 A CB -0.163 18.255 19.000 -0.970 0.000 0.902 47 A HN 1.225 nan 8.150 nan 0.000 0.499 48 S N -3.564 112.081 115.700 -0.092 0.000 2.611 48 S HA 0.450 4.921 4.470 0.000 0.000 0.270 48 S C -2.893 171.659 174.600 -0.081 0.000 1.131 48 S CA -0.661 57.520 58.200 -0.031 0.000 0.826 48 S CB 0.845 64.077 63.200 0.053 0.000 1.095 48 S HN -0.155 nan 8.310 nan 0.000 0.461 49 P HA -0.140 nan 4.420 nan 0.000 0.214 49 P C 1.665 178.906 177.300 -0.098 0.000 1.169 49 P CA 1.433 64.505 63.100 -0.047 0.000 0.908 49 P CB -0.133 31.590 31.700 0.038 0.000 0.791 50 V N -0.074 119.745 119.914 -0.158 0.000 2.287 50 V HA -0.303 3.817 4.120 0.000 0.000 0.248 50 V C 2.498 178.457 176.094 -0.225 0.000 1.053 50 V CA 2.324 64.521 62.300 -0.173 0.000 1.027 50 V CB -1.747 29.924 31.823 -0.253 0.000 0.646 50 V HN 0.117 nan 8.190 nan 0.000 0.447 51 A N -0.052 122.595 122.820 -0.288 0.000 1.884 51 A HA -0.312 4.008 4.320 0.000 0.000 0.219 51 A C 2.386 179.580 177.584 -0.650 0.000 1.197 51 A CA 2.954 54.689 52.037 -0.503 0.000 0.637 51 A CB -1.262 17.489 19.000 -0.416 0.000 0.827 51 A HN 0.553 nan 8.150 nan 0.000 0.450 52 T N 0.257 114.616 114.554 -0.325 0.000 2.570 52 T HA -0.284 4.066 4.350 0.000 0.000 0.266 52 T C 2.037 176.684 174.700 -0.088 0.000 1.071 52 T CA 1.899 63.910 62.100 -0.149 0.000 1.172 52 T CB -0.515 68.317 68.868 -0.060 0.000 0.864 52 T HN 0.643 nan 8.240 nan 0.000 0.421 53 Q N 0.291 120.040 119.800 -0.084 0.000 2.084 53 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 53 Q C 2.509 178.551 176.000 0.069 0.000 0.978 53 Q CA 1.276 57.079 55.803 -0.001 0.000 0.844 53 Q CB -0.539 28.172 28.738 -0.043 0.000 0.898 53 Q HN 0.559 nan 8.270 nan 0.000 0.426 54 I N 0.033 120.546 120.570 -0.096 0.000 2.127 54 I HA -0.328 3.842 4.170 0.000 0.000 0.241 54 I C 2.051 178.189 176.117 0.036 0.000 1.075 54 I CA 1.689 62.940 61.300 -0.081 0.000 1.334 54 I CB -0.533 37.319 38.000 -0.246 0.000 1.040 54 I HN 0.262 nan 8.210 nan 0.000 0.405 55 H N -1.203 117.854 119.070 -0.023 0.000 2.265 55 H HA -0.294 4.262 4.556 0.000 0.000 0.295 55 H C 2.046 177.538 175.328 0.274 0.000 1.084 55 H CA 1.931 58.081 56.048 0.171 0.000 1.261 55 H CB -0.510 29.358 29.762 0.177 0.000 1.360 55 H HN 0.477 nan 8.280 nan 0.000 0.487 56 W N 1.579 122.976 121.300 0.162 0.000 2.318 56 W HA -0.280 4.380 4.660 0.000 0.000 0.313 56 W C 2.243 178.826 176.519 0.106 0.000 1.221 56 W CA 1.287 58.694 57.345 0.103 0.000 1.266 56 W CB -0.428 29.044 29.460 0.021 0.000 1.150 56 W HN 0.160 nan 8.180 nan 0.000 0.496 57 L N 1.394 122.908 121.223 0.484 0.000 1.955 57 L HA -0.261 4.079 4.340 0.000 0.000 0.213 57 L C 2.175 179.122 176.870 0.129 0.000 1.072 57 L CA 2.838 57.848 54.840 0.285 0.000 0.755 57 L CB -1.617 40.623 42.059 0.302 0.000 0.888 57 L HN 0.091 nan 8.230 nan 0.000 0.432 58 D N -0.990 119.529 120.400 0.200 0.000 2.116 58 D HA -0.170 4.470 4.640 0.000 0.000 0.193 58 D C 2.086 178.428 176.300 0.070 0.000 0.998 58 D CA 1.573 55.683 54.000 0.183 0.000 0.836 58 D CB -0.639 40.372 40.800 0.352 0.000 0.951 58 D HN 0.451 nan 8.370 nan 0.000 0.449 59 G N -0.139 108.683 108.800 0.036 0.000 2.628 59 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 59 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 59 G C 1.597 176.408 174.900 -0.148 0.000 1.240 59 G CA 1.016 46.071 45.100 -0.075 0.000 0.792 59 G HN 0.426 nan 8.290 nan 0.000 0.593 60 F N 1.346 120.978 119.950 -0.530 0.000 2.111 60 F HA -0.179 4.348 4.527 0.000 0.000 0.300 60 F C 2.443 178.068 175.800 -0.292 0.000 1.088 60 F CA 1.887 59.558 58.000 -0.548 0.000 1.243 60 F CB -0.200 38.187 39.000 -1.023 0.000 0.996 60 F HN 0.145 nan 8.300 nan 0.000 0.483 61 I N -0.586 119.954 120.570 -0.050 0.000 2.315 61 I HA -0.241 3.929 4.170 0.000 0.000 0.248 61 I C 2.231 178.269 176.117 -0.131 0.000 1.117 61 I CA 0.709 61.955 61.300 -0.089 0.000 1.404 61 I CB -0.478 37.558 38.000 0.060 0.000 1.071 61 I HN 0.242 nan 8.210 nan 0.000 0.419 62 L N 0.162 121.326 121.223 -0.098 0.000 2.046 62 L HA -0.168 4.172 4.340 0.000 0.000 0.208 62 L C 2.395 179.193 176.870 -0.119 0.000 1.077 62 L CA 1.761 56.545 54.840 -0.094 0.000 0.747 62 L CB -0.488 41.523 42.059 -0.080 0.000 0.896 62 L HN -0.010 nan 8.230 nan 0.000 0.432 63 V N -0.532 119.290 119.914 -0.155 0.000 2.358 63 V HA -0.289 3.831 4.120 0.000 0.000 0.246 63 V C 2.486 178.480 176.094 -0.167 0.000 1.047 63 V CA 1.996 64.207 62.300 -0.148 0.000 1.035 63 V CB -0.297 31.430 31.823 -0.160 0.000 0.658 63 V HN 0.408 nan 8.190 nan 0.000 0.452 64 I N 0.252 120.672 120.570 -0.251 0.000 2.264 64 I HA -0.248 3.922 4.170 0.000 0.000 0.248 64 I C 2.037 178.062 176.117 -0.153 0.000 1.111 64 I CA 1.988 63.143 61.300 -0.241 0.000 1.382 64 I CB -0.165 37.632 38.000 -0.338 0.000 1.060 64 I HN 0.464 nan 8.210 nan 0.000 0.418 65 I N -2.039 118.455 120.570 -0.127 0.000 3.603 65 I HA 0.228 4.398 4.170 0.000 0.000 0.297 65 I C 2.196 178.276 176.117 -0.061 0.000 1.269 65 I CA 0.800 62.049 61.300 -0.084 0.000 1.361 65 I CB -0.718 37.242 38.000 -0.067 0.000 1.063 65 I HN -0.057 nan 8.210 nan 0.000 0.448 66 A N 1.585 124.365 122.820 -0.067 0.000 1.873 66 A HA 0.137 4.457 4.320 0.000 0.000 0.215 66 A C 2.560 180.135 177.584 -0.016 0.000 1.186 66 A CA 1.743 53.754 52.037 -0.043 0.000 0.616 66 A CB -1.155 17.813 19.000 -0.053 0.000 0.823 66 A HN 0.527 nan 8.150 nan 0.000 0.442 67 A N -0.046 122.760 122.820 -0.024 0.000 1.877 67 A HA -0.094 4.226 4.320 0.000 0.000 0.216 67 A C 2.133 179.752 177.584 0.058 0.000 1.186 67 A CA 1.553 53.603 52.037 0.023 0.000 0.620 67 A CB -0.669 18.334 19.000 0.006 0.000 0.822 67 A HN 0.477 nan 8.150 nan 0.000 0.443 68 I N 0.346 120.903 120.570 -0.020 0.000 2.118 68 I HA -0.311 3.859 4.170 0.000 0.000 0.241 68 I C 2.986 179.134 176.117 0.052 0.000 1.070 68 I CA 2.089 63.362 61.300 -0.046 0.000 1.327 68 I CB -0.631 37.309 38.000 -0.101 0.000 1.034 68 I HN 0.599 nan 8.210 nan 0.000 0.405 69 T N -0.091 114.480 114.554 0.027 0.000 2.607 69 T HA -0.227 4.123 4.350 0.000 0.000 0.267 69 T C 1.803 176.551 174.700 0.079 0.000 1.049 69 T CA 1.610 63.734 62.100 0.040 0.000 1.162 69 T CB -0.992 67.883 68.868 0.013 0.000 0.863 69 T HN 0.247 nan 8.240 nan 0.000 0.424 70 I N 0.587 121.204 120.570 0.078 0.000 2.069 70 I HA -0.109 4.061 4.170 0.000 0.000 0.237 70 I C 2.298 178.489 176.117 0.124 0.000 1.053 70 I CA 2.003 63.349 61.300 0.077 0.000 1.311 70 I CB -0.680 37.356 38.000 0.061 0.000 1.030 70 I HN 0.115 nan 8.210 nan 0.000 0.398 71 F N 1.244 121.193 119.950 -0.001 0.000 2.050 71 F HA -0.362 4.165 4.527 0.000 0.000 0.294 71 F C 2.445 178.252 175.800 0.012 0.000 1.113 71 F CA 2.326 60.329 58.000 0.006 0.000 1.225 71 F CB -0.678 38.321 39.000 -0.002 0.000 0.953 71 F HN -0.181 nan 8.300 nan 0.000 0.501 72 V N -0.480 119.658 119.914 0.375 0.000 2.594 72 V HA -0.313 3.807 4.120 0.000 0.000 0.253 72 V C 2.098 178.262 176.094 0.117 0.000 1.069 72 V CA 2.279 64.719 62.300 0.233 0.000 1.082 72 V CB -1.005 30.897 31.823 0.132 0.000 0.680 72 V HN 0.524 nan 8.190 nan 0.000 0.469 73 T N -0.206 114.402 114.554 0.089 0.000 2.896 73 T HA 0.027 4.377 4.350 0.000 0.000 0.263 73 T C 1.901 176.639 174.700 0.064 0.000 1.050 73 T CA 0.874 63.013 62.100 0.064 0.000 1.140 73 T CB -0.137 68.760 68.868 0.048 0.000 0.877 73 T HN 0.268 nan 8.240 nan 0.000 0.457 74 L N 0.444 121.689 121.223 0.037 0.000 2.042 74 L HA -0.112 4.228 4.340 0.000 0.000 0.210 74 L C 2.335 179.246 176.870 0.068 0.000 1.076 74 L CA 1.185 56.043 54.840 0.030 0.000 0.749 74 L CB -0.721 41.312 42.059 -0.044 0.000 0.893 74 L HN 0.263 nan 8.230 nan 0.000 0.432 75 L N -0.697 120.531 121.223 0.010 0.000 1.988 75 L HA -0.220 4.120 4.340 0.000 0.000 0.207 75 L C 2.435 179.401 176.870 0.159 0.000 1.071 75 L CA 1.395 56.266 54.840 0.052 0.000 0.744 75 L CB -0.861 41.209 42.059 0.019 0.000 0.893 75 L HN 0.064 nan 8.230 nan 0.000 0.433 76 I N -0.202 120.439 120.570 0.117 0.000 2.074 76 I HA -0.369 3.801 4.170 0.000 0.000 0.238 76 I C 2.557 178.779 176.117 0.174 0.000 1.037 76 I CA 1.917 63.291 61.300 0.124 0.000 1.301 76 I CB -1.110 36.941 38.000 0.085 0.000 1.016 76 I HN 0.241 nan 8.210 nan 0.000 0.400 77 L N -0.571 120.746 121.223 0.156 0.000 1.951 77 L HA -0.343 3.997 4.340 0.000 0.000 0.222 77 L C 2.713 179.753 176.870 0.283 0.000 1.078 77 L CA 2.186 57.132 54.840 0.176 0.000 0.778 77 L CB -1.321 40.808 42.059 0.117 0.000 0.893 77 L HN 0.202 nan 8.230 nan 0.000 0.436 78 Y N 0.659 121.077 120.300 0.196 0.000 2.003 78 Y HA -0.445 4.105 4.550 0.000 0.000 0.261 78 Y C 2.509 178.603 175.900 0.325 0.000 1.211 78 Y CA 1.997 60.270 58.100 0.289 0.000 1.098 78 Y CB -0.719 37.863 38.460 0.202 0.000 0.925 78 Y HN 0.207 nan 8.280 nan 0.000 0.498 79 A N -0.616 122.625 122.820 0.702 0.000 1.883 79 A HA -0.205 4.115 4.320 0.000 0.000 0.217 79 A C 2.372 180.247 177.584 0.484 0.000 1.186 79 A CA 2.594 55.045 52.037 0.690 0.000 0.624 79 A CB -1.470 17.747 19.000 0.363 0.000 0.822 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 V N -1.917 118.191 119.914 0.324 0.000 2.317 80 V HA -0.302 3.818 4.120 0.000 0.000 0.251 80 V C 2.226 178.498 176.094 0.296 0.000 1.065 80 V CA 2.254 64.712 62.300 0.264 0.000 1.049 80 V CB -1.111 30.838 31.823 0.211 0.000 0.651 80 V HN 0.918 nan 8.190 nan 0.000 0.450 81 W N 1.478 122.825 121.300 0.079 0.000 2.481 81 W HA -0.019 4.641 4.660 0.000 0.000 0.293 81 W C 2.575 179.036 176.519 -0.097 0.000 1.201 81 W CA 1.224 58.560 57.345 -0.016 0.000 1.328 81 W CB -0.323 29.068 29.460 -0.114 0.000 1.112 81 W HN 0.071 nan 8.180 nan 0.000 0.546 82 R N 0.342 120.300 120.500 -0.904 0.000 2.120 82 R HA -0.130 4.210 4.340 0.000 0.000 0.234 82 R C 0.911 176.604 176.300 -1.013 0.000 1.123 82 R CA 1.760 57.017 56.100 -1.405 0.000 0.975 82 R CB -1.223 28.363 30.300 -1.189 0.000 0.866 82 R HN 0.259 nan 8.270 nan 0.000 0.446 83 F N -0.853 118.982 119.950 -0.192 0.000 2.735 83 F HA 0.267 4.794 4.527 0.000 0.000 0.304 83 F C 0.014 175.797 175.800 -0.028 0.000 1.119 83 F CA -0.747 57.203 58.000 -0.082 0.000 1.280 83 F CB -0.330 38.661 39.000 -0.015 0.000 0.994 83 F HN 0.042 nan 8.300 nan 0.000 0.520 84 H N 1.745 120.817 119.070 0.004 0.000 2.886 84 H HA 0.012 4.568 4.556 0.000 0.000 0.329 84 H C 1.695 177.024 175.328 0.003 0.000 1.044 84 H CA 0.265 56.328 56.048 0.027 0.000 1.456 84 H CB 0.900 30.683 29.762 0.035 0.000 1.464 84 H HN 0.489 nan 8.280 nan 0.000 0.573 85 E N 3.799 123.928 120.200 -0.119 0.000 2.217 85 E HA -0.380 3.970 4.350 0.000 0.000 0.219 85 E C 1.069 177.760 176.600 0.152 0.000 1.070 85 E CA 1.647 58.056 56.400 0.014 0.000 0.889 85 E CB -0.130 29.526 29.700 -0.073 0.000 0.768 85 E HN 0.560 nan 8.360 nan 0.000 0.465 86 K N 0.394 121.001 120.400 0.344 0.000 2.288 86 K HA -0.033 4.287 4.320 0.000 0.000 0.201 86 K C 2.095 178.730 176.600 0.058 0.000 1.048 86 K CA 1.077 57.452 56.287 0.147 0.000 0.956 86 K CB -0.199 32.366 32.500 0.110 0.000 0.746 86 K HN 0.100 nan 8.250 nan 0.000 0.461 87 R N 0.958 121.481 120.500 0.039 0.000 2.200 87 R HA 0.033 4.373 4.340 0.000 0.000 0.208 87 R C 0.042 176.282 176.300 -0.101 0.000 1.033 87 R CA 0.571 56.616 56.100 -0.092 0.000 1.000 87 R CB 0.208 30.359 30.300 -0.247 0.000 0.906 87 R HN -0.002 nan 8.270 nan 0.000 0.462 88 N N 0.283 118.961 118.700 -0.036 0.000 2.685 88 N HA 0.068 4.808 4.740 0.000 0.000 0.252 88 N C -0.456 175.072 175.510 0.029 0.000 1.261 88 N CA -0.213 52.831 53.050 -0.010 0.000 0.768 88 N CB 0.757 39.260 38.487 0.026 0.000 1.304 88 N HN -0.127 nan 8.380 nan 0.000 0.536 89 K N 0.082 120.494 120.400 0.020 0.000 2.286 89 K HA -0.009 4.311 4.320 0.000 0.000 0.203 89 K C 0.207 176.819 176.600 0.020 0.000 1.045 89 K CA 0.863 57.163 56.287 0.021 0.000 0.935 89 K CB 0.250 32.760 32.500 0.016 0.000 0.737 89 K HN 0.252 nan 8.250 nan 0.000 0.460 90 V N 2.685 122.616 119.914 0.028 0.000 2.540 90 V HA 0.202 4.322 4.120 0.000 0.000 0.302 90 V C -2.273 173.845 176.094 0.039 0.000 1.035 90 V CA -2.092 60.223 62.300 0.025 0.000 0.873 90 V CB 1.856 33.693 31.823 0.022 0.000 0.992 90 V HN -0.008 nan 8.190 nan 0.000 0.428 91 P HA 0.375 nan 4.420 nan 0.000 0.271 91 P C -0.475 176.831 177.300 0.010 0.000 1.244 91 P CA -0.007 63.095 63.100 0.004 0.000 0.793 91 P CB 0.596 32.278 31.700 -0.030 0.000 0.984 92 A N 1.193 124.000 122.820 -0.021 0.000 2.284 92 A HA 0.618 4.938 4.320 0.000 0.000 0.317 92 A C 0.328 177.867 177.584 -0.076 0.000 1.120 92 A CA -0.543 51.503 52.037 0.014 0.000 0.900 92 A CB 0.912 19.999 19.000 0.146 0.000 1.319 92 A HN 0.473 nan 8.150 nan 0.000 0.494 93 R N -0.587 119.901 120.500 -0.020 0.000 2.629 93 R HA 0.213 4.553 4.340 0.000 0.000 0.408 93 R C -1.007 175.267 176.300 -0.044 0.000 1.057 93 R CA -0.089 55.974 56.100 -0.062 0.000 1.119 93 R CB 0.137 30.436 30.300 -0.002 0.000 1.403 93 R HN 0.635 nan 8.270 nan 0.000 0.576 94 F N -0.940 118.987 119.950 -0.038 0.000 2.389 94 F HA 0.379 4.906 4.527 0.000 0.000 0.337 94 F C 1.252 177.034 175.800 -0.031 0.000 1.112 94 F CA -0.357 57.599 58.000 -0.074 0.000 1.192 94 F CB 0.930 39.856 39.000 -0.124 0.000 1.185 94 F HN -0.136 nan 8.300 nan 0.000 0.552 95 T N -2.584 112.066 114.554 0.161 0.000 3.016 95 T HA 0.208 4.558 4.350 0.000 0.000 0.271 95 T C -0.240 174.651 174.700 0.319 0.000 0.968 95 T CA 0.236 62.441 62.100 0.176 0.000 0.891 95 T CB -0.628 68.358 68.868 0.197 0.000 1.149 95 T HN 0.980 nan 8.240 nan 0.000 0.524 96 H N -0.105 119.090 119.070 0.207 0.000 2.954 96 H HA 0.650 5.206 4.556 0.000 0.000 0.361 96 H C -2.008 173.352 175.328 0.054 0.000 1.122 96 H CA -0.819 55.300 56.048 0.118 0.000 1.217 96 H CB 1.465 31.265 29.762 0.064 0.000 1.776 96 H HN 0.103 nan 8.280 nan 0.000 0.533 97 N N 2.449 121.152 118.700 0.006 0.000 2.609 97 N HA 0.119 4.859 4.740 0.000 0.000 0.268 97 N C 0.069 175.486 175.510 -0.153 0.000 1.106 97 N CA -0.136 52.838 53.050 -0.126 0.000 0.823 97 N CB 1.445 39.807 38.487 -0.209 0.000 1.263 97 N HN 0.607 nan 8.380 nan 0.000 0.533 98 S N 3.727 119.384 115.700 -0.073 0.000 2.392 98 S HA -0.124 4.346 4.470 0.000 0.000 0.225 98 S C -0.990 173.507 174.600 -0.171 0.000 1.041 98 S CA 1.432 59.578 58.200 -0.090 0.000 1.100 98 S CB -1.139 62.044 63.200 -0.029 0.000 1.029 98 S HN 0.503 nan 8.310 nan 0.000 0.424 99 P HA -0.128 nan 4.420 nan 0.000 0.217 99 P C 1.729 178.886 177.300 -0.238 0.000 1.158 99 P CA 0.853 63.859 63.100 -0.155 0.000 0.887 99 P CB -0.149 31.481 31.700 -0.117 0.000 0.792 100 L N -0.061 120.966 121.223 -0.326 0.000 2.083 100 L HA -0.169 4.171 4.340 0.000 0.000 0.209 100 L C 2.004 178.292 176.870 -0.970 0.000 1.083 100 L CA 1.880 56.415 54.840 -0.508 0.000 0.752 100 L CB -1.242 40.494 42.059 -0.538 0.000 0.899 100 L HN -0.007 nan 8.230 nan 0.000 0.433 101 E N -0.287 119.315 120.200 -0.997 0.000 2.028 101 E HA -0.224 4.126 4.350 0.000 0.000 0.191 101 E C 2.284 178.533 176.600 -0.586 0.000 0.988 101 E CA 1.657 57.329 56.400 -1.213 0.000 0.799 101 E CB -0.286 29.154 29.700 -0.432 0.000 0.755 101 E HN 0.546 nan 8.360 nan 0.000 0.447 102 I N 1.758 122.141 120.570 -0.311 0.000 2.113 102 I HA -0.358 3.812 4.170 0.000 0.000 0.242 102 I C 2.732 178.785 176.117 -0.106 0.000 1.064 102 I CA 1.299 62.515 61.300 -0.140 0.000 1.320 102 I CB -0.604 37.333 38.000 -0.104 0.000 1.028 102 I HN 0.083 nan 8.210 nan 0.000 0.406 103 A N 1.412 124.143 122.820 -0.148 0.000 1.869 103 A HA -0.255 4.065 4.320 0.000 0.000 0.218 103 A C 1.922 179.545 177.584 0.065 0.000 1.203 103 A CA 2.384 54.391 52.037 -0.050 0.000 0.638 103 A CB -1.444 17.521 19.000 -0.057 0.000 0.831 103 A HN 0.775 nan 8.150 nan 0.000 0.450 104 W N -0.120 121.177 121.300 -0.005 0.000 2.961 104 W HA 0.251 4.911 4.660 0.000 0.000 0.240 104 W C 0.792 177.300 176.519 -0.018 0.000 1.305 104 W CA 0.930 58.265 57.345 -0.017 0.000 1.465 104 W CB -1.494 27.964 29.460 -0.004 0.000 1.135 104 W HN 0.123 nan 8.180 nan 0.000 0.688 105 T N 0.398 115.127 114.554 0.291 0.000 2.978 105 T HA 0.061 4.411 4.350 0.000 0.000 0.248 105 T C 1.718 176.478 174.700 0.100 0.000 1.018 105 T CA 0.348 62.569 62.100 0.202 0.000 1.026 105 T CB 0.265 69.255 68.868 0.202 0.000 1.032 105 T HN -0.102 nan 8.240 nan 0.000 0.485 106 I N 1.482 122.095 120.570 0.071 0.000 2.193 106 I HA -0.025 4.145 4.170 0.000 0.000 0.240 106 I C 2.553 178.692 176.117 0.037 0.000 1.084 106 I CA 0.590 61.915 61.300 0.042 0.000 1.365 106 I CB -1.554 36.460 38.000 0.024 0.000 1.064 106 I HN 0.066 nan 8.210 nan 0.000 0.410 107 V N 3.134 123.073 119.914 0.042 0.000 2.223 107 V HA -0.292 3.828 4.120 0.000 0.000 0.253 107 V C -0.247 175.849 176.094 0.004 0.000 1.061 107 V CA 2.895 65.206 62.300 0.019 0.000 1.035 107 V CB -1.714 30.113 31.823 0.007 0.000 0.653 107 V HN 0.177 nan 8.190 nan 0.000 0.454 108 P HA -0.212 nan 4.420 nan 0.000 0.216 108 P C 1.856 179.157 177.300 0.002 0.000 1.167 108 P CA 2.503 65.595 63.100 -0.013 0.000 0.914 108 P CB -0.238 31.459 31.700 -0.006 0.000 0.793 109 I N -1.179 119.401 120.570 0.017 0.000 2.145 109 I HA -0.262 3.908 4.170 0.000 0.000 0.244 109 I C 2.471 178.599 176.117 0.018 0.000 1.075 109 I CA 1.546 62.857 61.300 0.019 0.000 1.332 109 I CB -0.890 37.125 38.000 0.025 0.000 1.033 109 I HN -0.176 nan 8.210 nan 0.000 0.410 110 V N 0.872 120.797 119.914 0.019 0.000 2.287 110 V HA -0.314 3.806 4.120 0.000 0.000 0.248 110 V C 2.308 178.419 176.094 0.028 0.000 1.053 110 V CA 2.058 64.372 62.300 0.023 0.000 1.027 110 V CB -0.358 31.479 31.823 0.024 0.000 0.646 110 V HN 0.317 nan 8.190 nan 0.000 0.447 111 I N -0.580 119.998 120.570 0.013 0.000 2.113 111 I HA -0.346 3.824 4.170 0.000 0.000 0.242 111 I C 2.307 178.442 176.117 0.030 0.000 1.064 111 I CA 1.853 63.157 61.300 0.006 0.000 1.320 111 I CB -0.315 37.666 38.000 -0.032 0.000 1.028 111 I HN 0.275 nan 8.210 nan 0.000 0.406 112 L N -0.448 120.788 121.223 0.022 0.000 1.989 112 L HA -0.229 4.111 4.340 0.000 0.000 0.211 112 L C 2.631 179.531 176.870 0.049 0.000 1.071 112 L CA 1.303 56.164 54.840 0.034 0.000 0.749 112 L CB -1.043 41.028 42.059 0.021 0.000 0.890 112 L HN 0.124 nan 8.230 nan 0.000 0.431 113 V N 0.641 120.576 119.914 0.035 0.000 2.226 113 V HA -0.426 3.694 4.120 0.000 0.000 0.254 113 V C 2.868 178.987 176.094 0.041 0.000 1.065 113 V CA 2.246 64.561 62.300 0.024 0.000 1.039 113 V CB -1.303 30.530 31.823 0.016 0.000 0.653 113 V HN 0.565 nan 8.190 nan 0.000 0.450 114 A N 0.001 122.875 122.820 0.090 0.000 1.883 114 A HA -0.352 3.968 4.320 0.000 0.000 0.222 114 A C 2.143 179.905 177.584 0.297 0.000 1.339 114 A CA 2.926 55.083 52.037 0.200 0.000 0.692 114 A CB -0.966 18.199 19.000 0.276 0.000 0.845 114 A HN 0.537 nan 8.150 nan 0.000 0.467 115 I N -0.515 120.247 120.570 0.321 0.000 2.145 115 I HA -0.329 3.841 4.170 0.000 0.000 0.244 115 I C 2.675 178.925 176.117 0.221 0.000 1.075 115 I CA 1.401 62.930 61.300 0.382 0.000 1.332 115 I CB -0.790 37.347 38.000 0.228 0.000 1.033 115 I HN 0.497 nan 8.210 nan 0.000 0.410 116 G N 0.397 109.251 108.800 0.090 0.000 2.628 116 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 116 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 116 G C 1.823 176.673 174.900 -0.083 0.000 1.240 116 G CA 1.291 46.390 45.100 -0.002 0.000 0.792 116 G HN 0.539 nan 8.290 nan 0.000 0.593 117 A N 0.117 122.820 122.820 -0.194 0.000 1.954 117 A HA -0.091 4.229 4.320 0.000 0.000 0.222 117 A C 2.010 179.243 177.584 -0.585 0.000 1.199 117 A CA 2.087 53.841 52.037 -0.472 0.000 0.657 117 A CB -0.582 17.958 19.000 -0.767 0.000 0.823 117 A HN 0.409 nan 8.150 nan 0.000 0.463 118 F N -1.481 118.484 119.950 0.026 0.000 2.693 118 F HA 0.272 4.799 4.527 0.000 0.000 0.303 118 F C 2.250 178.058 175.800 0.012 0.000 1.097 118 F CA 0.526 58.513 58.000 -0.023 0.000 1.330 118 F CB 0.080 38.992 39.000 -0.147 0.000 1.067 118 F HN 0.231 nan 8.300 nan 0.000 0.565 119 S N -0.403 115.355 115.700 0.096 0.000 2.655 119 S HA 0.135 4.605 4.470 0.000 0.000 0.231 119 S C 1.998 176.548 174.600 -0.083 0.000 1.044 119 S CA 0.134 58.367 58.200 0.056 0.000 0.910 119 S CB -0.402 62.847 63.200 0.080 0.000 0.833 119 S HN 0.176 nan 8.310 nan 0.000 0.581 120 L N 2.231 123.335 121.223 -0.199 0.000 1.978 120 L HA -0.161 4.179 4.340 0.000 0.000 0.235 120 L C -0.786 175.738 176.870 -0.577 0.000 1.094 120 L CA 2.207 56.758 54.840 -0.480 0.000 0.814 120 L CB -1.978 39.724 42.059 -0.596 0.000 0.911 120 L HN 0.242 nan 8.230 nan 0.000 0.442 121 P HA -0.258 nan 4.420 nan 0.000 0.229 121 P C 1.645 178.897 177.300 -0.079 0.000 1.147 121 P CA 2.116 65.093 63.100 -0.205 0.000 0.949 121 P CB -0.150 31.480 31.700 -0.117 0.000 0.786 122 V N -1.858 118.024 119.914 -0.053 0.000 2.970 122 V HA -0.140 3.980 4.120 0.000 0.000 0.260 122 V C 2.301 178.422 176.094 0.045 0.000 1.100 122 V CA 1.201 63.510 62.300 0.015 0.000 1.122 122 V CB -1.121 30.727 31.823 0.041 0.000 0.721 122 V HN 0.074 nan 8.190 nan 0.000 0.483 123 L N -0.711 120.511 121.223 -0.000 0.000 2.068 123 L HA 0.008 4.348 4.340 0.000 0.000 0.204 123 L C 2.344 179.379 176.870 0.274 0.000 1.076 123 L CA 1.910 56.806 54.840 0.094 0.000 0.753 123 L CB -0.540 41.541 42.059 0.036 0.000 0.910 123 L HN 0.145 nan 8.230 nan 0.000 0.439 124 F N 0.739 120.721 119.950 0.053 0.000 2.095 124 F HA -0.243 4.284 4.527 0.000 0.000 0.298 124 F C 2.567 178.412 175.800 0.074 0.000 1.104 124 F CA 1.490 59.519 58.000 0.049 0.000 1.232 124 F CB -1.760 37.254 39.000 0.024 0.000 0.987 124 F HN 0.412 nan 8.300 nan 0.000 0.475 125 N N 0.577 119.452 118.700 0.292 0.000 2.104 125 N HA -0.250 4.490 4.740 0.000 0.000 0.190 125 N C 1.816 177.563 175.510 0.395 0.000 1.024 125 N CA 1.615 54.819 53.050 0.257 0.000 0.853 125 N CB -0.287 38.324 38.487 0.208 0.000 1.008 125 N HN 0.527 nan 8.380 nan 0.000 0.424 126 Q N -1.328 118.670 119.800 0.329 0.000 2.311 126 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 126 Q C 1.087 177.286 176.000 0.331 0.000 0.954 126 Q CA 0.682 56.693 55.803 0.348 0.000 0.885 126 Q CB 0.198 29.020 28.738 0.140 0.000 0.963 126 Q HN 0.398 nan 8.270 nan 0.000 0.471 127 Q N 0.711 120.667 119.800 0.260 0.000 2.319 127 Q HA 0.141 4.481 4.340 0.000 0.000 0.209 127 Q C -0.367 175.709 176.000 0.125 0.000 0.884 127 Q CA 0.318 56.234 55.803 0.189 0.000 0.938 127 Q CB 0.951 29.783 28.738 0.157 0.000 1.098 127 Q HN 0.518 nan 8.270 nan 0.000 0.517 128 E N 1.190 121.451 120.200 0.102 0.000 2.035 128 E HA 0.258 4.608 4.350 0.000 0.000 0.271 128 E C -0.875 175.658 176.600 -0.111 0.000 0.953 128 E CA -0.342 56.044 56.400 -0.023 0.000 0.777 128 E CB 0.341 30.000 29.700 -0.068 0.000 1.104 128 E HN 0.058 nan 8.360 nan 0.000 0.408 129 I N 6.681 127.193 120.570 -0.096 0.000 2.471 129 I HA 0.167 4.337 4.170 0.000 0.000 0.286 129 I C -1.653 174.308 176.117 -0.259 0.000 1.079 129 I CA -1.575 59.615 61.300 -0.184 0.000 1.398 129 I CB 0.495 38.484 38.000 -0.017 0.000 1.403 129 I HN 0.502 nan 8.210 nan 0.000 0.530 130 P HA 0.178 nan 4.420 nan 0.000 0.286 130 P C -0.909 176.275 177.300 -0.193 0.000 1.293 130 P CA -0.598 62.290 63.100 -0.354 0.000 0.770 130 P CB 0.372 31.759 31.700 -0.522 0.000 1.206 131 E N -0.441 119.662 120.200 -0.161 0.000 2.324 131 E HA 0.416 4.766 4.350 0.000 0.000 0.271 131 E C -0.066 176.487 176.600 -0.078 0.000 1.028 131 E CA -0.061 56.281 56.400 -0.097 0.000 0.890 131 E CB -0.125 29.525 29.700 -0.083 0.000 1.004 131 E HN 0.442 nan 8.360 nan 0.000 0.431 132 A N 2.840 125.634 122.820 -0.044 0.000 2.304 132 A HA 0.252 4.572 4.320 0.000 0.000 0.271 132 A C 0.203 177.781 177.584 -0.009 0.000 1.091 132 A CA -0.459 51.565 52.037 -0.022 0.000 0.812 132 A CB 0.490 19.487 19.000 -0.005 0.000 1.056 132 A HN 0.598 nan 8.150 nan 0.000 0.489 133 D N -0.570 119.828 120.400 -0.004 0.000 2.449 133 D HA 0.318 4.958 4.640 0.000 0.000 0.210 133 D C -0.244 176.091 176.300 0.059 0.000 1.094 133 D CA 0.724 54.735 54.000 0.018 0.000 0.846 133 D CB 0.986 41.788 40.800 0.003 0.000 1.003 133 D HN 0.191 nan 8.370 nan 0.000 0.504 134 V N -0.831 119.111 119.914 0.046 0.000 3.282 134 V HA 0.451 4.571 4.120 0.000 0.000 0.295 134 V C -1.322 174.799 176.094 0.045 0.000 1.451 134 V CA -0.531 61.830 62.300 0.101 0.000 1.062 134 V CB 2.600 34.505 31.823 0.136 0.000 1.128 134 V HN -0.118 nan 8.190 nan 0.000 0.456 135 T N 1.227 115.812 114.554 0.051 0.000 3.578 135 T HA 0.450 4.800 4.350 0.000 0.000 0.329 135 T C -0.780 173.865 174.700 -0.093 0.000 0.913 135 T CA -0.243 61.849 62.100 -0.014 0.000 1.029 135 T CB 1.342 70.216 68.868 0.010 0.000 1.045 135 T HN 0.413 nan 8.240 nan 0.000 0.460 136 V N 2.700 122.496 119.914 -0.196 0.000 3.262 136 V HA 0.647 4.767 4.120 0.000 0.000 0.313 136 V C 0.200 176.161 176.094 -0.222 0.000 1.070 136 V CA -0.738 61.362 62.300 -0.334 0.000 1.049 136 V CB 1.757 33.335 31.823 -0.410 0.000 1.157 136 V HN 0.739 nan 8.190 nan 0.000 0.454 137 K N 0.887 121.153 120.400 -0.224 0.000 2.541 137 K HA 0.566 4.886 4.320 0.000 0.000 0.250 137 K C -2.118 174.281 176.600 -0.334 0.000 0.950 137 K CA -0.423 55.728 56.287 -0.227 0.000 0.805 137 K CB 2.018 34.436 32.500 -0.137 0.000 1.166 137 K HN 0.411 nan 8.250 nan 0.000 0.430 138 V N 3.752 123.382 119.914 -0.474 0.000 2.347 138 V HA 0.300 4.420 4.120 0.000 0.000 0.280 138 V C -0.508 175.355 176.094 -0.386 0.000 1.021 138 V CA -0.369 61.531 62.300 -0.666 0.000 0.847 138 V CB 1.621 32.749 31.823 -1.159 0.000 0.990 138 V HN 0.808 nan 8.190 nan 0.000 0.444 139 T N 4.228 118.598 114.554 -0.306 0.000 2.821 139 T HA 0.344 4.694 4.350 0.000 0.000 0.307 139 T C 0.622 174.925 174.700 -0.662 0.000 1.034 139 T CA -0.350 61.501 62.100 -0.415 0.000 0.953 139 T CB 1.059 69.670 68.868 -0.430 0.000 0.968 139 T HN 0.842 nan 8.240 nan 0.000 0.462 140 G N 3.092 111.552 108.800 -0.568 0.000 2.272 140 G HA2 0.264 4.224 3.960 0.000 0.000 0.274 140 G HA3 0.264 4.224 3.960 0.000 0.000 0.274 140 G C -0.740 173.308 174.900 -1.420 0.000 1.136 140 G CA 0.120 44.532 45.100 -1.146 0.000 1.098 140 G HN 0.638 nan 8.290 nan 0.000 0.425 141 Y N 0.796 120.379 120.300 -1.195 0.000 2.342 141 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 141 Y C 1.094 176.306 175.900 -1.147 0.000 1.067 141 Y CA -0.797 56.621 58.100 -1.137 0.000 1.128 141 Y CB 1.295 38.703 38.460 -1.752 0.000 1.200 141 Y HN 0.501 nan 8.280 nan 0.000 0.464 142 Q N 3.668 123.113 119.800 -0.592 0.000 2.478 142 Q HA -0.208 4.132 4.340 0.000 0.000 0.323 142 Q C -0.916 174.791 176.000 -0.488 0.000 1.087 142 Q CA 0.986 56.321 55.803 -0.780 0.000 1.056 142 Q CB 0.006 27.802 28.738 -1.570 0.000 1.018 142 Q HN 0.786 nan 8.270 nan 0.000 0.387 143 W N 1.355 122.556 121.300 -0.165 0.000 3.038 143 W HA -0.231 4.429 4.660 0.000 0.000 0.317 143 W C -0.784 175.728 176.519 -0.011 0.000 1.226 143 W CA 0.714 58.056 57.345 -0.006 0.000 0.612 143 W CB -3.277 26.260 29.460 0.129 0.000 2.296 143 W HN 0.794 nan 8.180 nan 0.000 1.251 144 Y N -5.264 114.874 120.300 -0.269 0.000 2.786 144 Y HA 0.547 5.097 4.550 0.000 0.000 0.365 144 Y C -0.392 175.259 175.900 -0.415 0.000 1.171 144 Y CA -2.830 55.027 58.100 -0.405 0.000 1.214 144 Y CB -0.105 37.865 38.460 -0.816 0.000 1.411 144 Y HN -0.161 nan 8.280 nan 0.000 0.485 145 W N 0.530 121.910 121.300 0.133 0.000 2.380 145 W HA 0.772 5.433 4.660 0.000 0.000 0.441 145 W C 0.093 176.735 176.519 0.205 0.000 1.762 145 W CA -0.530 56.844 57.345 0.048 0.000 1.905 145 W CB 1.696 31.216 29.460 0.101 0.000 1.624 145 W HN 0.935 nan 8.180 nan 0.000 0.717 146 G N 0.692 109.656 108.800 0.273 0.000 2.564 146 G HA2 0.455 4.415 3.960 0.000 0.000 0.282 146 G HA3 0.455 4.415 3.960 0.000 0.000 0.282 146 G C -2.187 172.654 174.900 -0.100 0.000 1.469 146 G CA -0.547 44.729 45.100 0.294 0.000 1.185 146 G HN 0.230 nan 8.290 nan 0.000 0.585 147 Y N 0.816 121.032 120.300 -0.141 0.000 2.320 147 Y HA 0.609 5.159 4.550 0.000 0.000 0.324 147 Y C 0.812 176.516 175.900 -0.325 0.000 1.190 147 Y CA -0.210 57.703 58.100 -0.311 0.000 1.215 147 Y CB 1.802 39.998 38.460 -0.439 0.000 1.221 147 Y HN 0.416 nan 8.280 nan 0.000 0.486 148 E N 1.468 121.653 120.200 -0.025 0.000 2.308 148 E HA 0.304 4.654 4.350 0.000 0.000 0.275 148 E C -1.907 174.813 176.600 0.200 0.000 0.890 148 E CA -0.897 55.556 56.400 0.090 0.000 0.754 148 E CB 1.786 31.499 29.700 0.022 0.000 1.207 148 E HN 0.452 nan 8.360 nan 0.000 0.426 149 Y N 1.894 122.262 120.300 0.114 0.000 2.863 149 Y HA 0.230 4.780 4.550 0.000 0.000 0.348 149 Y C -1.873 174.096 175.900 0.116 0.000 1.028 149 Y CA -2.664 55.534 58.100 0.163 0.000 1.213 149 Y CB 0.511 39.140 38.460 0.283 0.000 1.120 149 Y HN 0.436 nan 8.280 nan 0.000 0.598 150 P HA -0.235 nan 4.420 nan 0.000 0.219 150 P C 0.735 178.105 177.300 0.116 0.000 1.153 150 P CA 1.860 65.031 63.100 0.118 0.000 0.865 150 P CB 0.596 32.336 31.700 0.068 0.000 0.788 151 D N -0.890 119.594 120.400 0.139 0.000 2.137 151 D HA -0.082 4.558 4.640 0.000 0.000 0.202 151 D C 1.594 177.962 176.300 0.113 0.000 0.970 151 D CA 0.949 55.017 54.000 0.114 0.000 0.837 151 D CB -0.402 40.469 40.800 0.119 0.000 0.981 151 D HN 0.202 nan 8.370 nan 0.000 0.475 152 E N 0.697 120.995 120.200 0.163 0.000 2.489 152 E HA -0.042 4.308 4.350 0.000 0.000 0.193 152 E C 0.233 176.882 176.600 0.082 0.000 1.057 152 E CA -0.032 56.432 56.400 0.107 0.000 0.866 152 E CB -0.147 29.623 29.700 0.116 0.000 0.916 152 E HN 0.447 nan 8.360 nan 0.000 0.500 153 E N 0.527 120.793 120.200 0.110 0.000 2.476 153 E HA -0.221 4.129 4.350 0.000 0.000 0.251 153 E C -0.881 175.789 176.600 0.116 0.000 1.130 153 E CA 0.077 56.534 56.400 0.096 0.000 0.736 153 E CB -1.329 28.408 29.700 0.060 0.000 1.298 153 E HN 0.273 nan 8.360 nan 0.000 0.400 154 I N 0.860 121.530 120.570 0.166 0.000 2.378 154 I HA 0.365 4.535 4.170 0.000 0.000 0.291 154 I C -0.121 176.146 176.117 0.250 0.000 0.992 154 I CA -0.724 60.703 61.300 0.212 0.000 1.154 154 I CB 2.042 40.117 38.000 0.125 0.000 1.315 154 I HN -0.013 nan 8.210 nan 0.000 0.448 155 S N 6.446 122.270 115.700 0.206 0.000 2.706 155 S HA 0.656 5.126 4.470 0.000 0.000 0.270 155 S C -0.839 173.684 174.600 -0.129 0.000 1.163 155 S CA -0.653 57.551 58.200 0.007 0.000 1.042 155 S CB 1.013 64.241 63.200 0.047 0.000 1.079 155 S HN 0.538 nan 8.310 nan 0.000 0.474 156 F N 0.000 119.857 119.950 -0.156 0.000 2.685 156 F HA 0.845 5.372 4.527 0.000 0.000 0.315 156 F C -0.657 175.195 175.800 0.085 0.000 1.126 156 F CA -1.239 56.575 58.000 -0.309 0.000 0.950 156 F CB 0.957 39.487 39.000 -0.783 0.000 1.360 156 F HN 0.303 nan 8.300 nan 0.000 0.469 157 E N 0.306 120.718 120.200 0.354 0.000 2.244 157 E HA 0.595 4.945 4.350 0.000 0.000 0.266 157 E C -1.383 175.565 176.600 0.581 0.000 0.914 157 E CA -1.317 55.339 56.400 0.427 0.000 0.794 157 E CB 2.162 32.027 29.700 0.276 0.000 1.210 157 E HN 0.707 nan 8.360 nan 0.000 0.414 158 S N 1.614 117.672 115.700 0.597 0.000 2.513 158 S HA 0.620 5.090 4.470 0.000 0.000 0.299 158 S C -1.525 173.342 174.600 0.445 0.000 1.087 158 S CA -0.479 58.073 58.200 0.586 0.000 1.012 158 S CB 0.577 64.148 63.200 0.620 0.000 1.044 158 S HN 0.470 nan 8.310 nan 0.000 0.485 159 Y N 1.513 122.014 120.300 0.336 0.000 2.581 159 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 159 Y C 0.373 176.403 175.900 0.217 0.000 1.036 159 Y CA -1.109 57.155 58.100 0.274 0.000 1.042 159 Y CB 1.929 40.496 38.460 0.178 0.000 1.289 159 Y HN 0.851 nan 8.280 nan 0.000 0.471 160 M N 1.455 121.257 119.600 0.337 0.000 2.167 160 M HA 0.213 4.693 4.480 0.000 0.000 0.300 160 M C 0.539 176.956 176.300 0.196 0.000 1.171 160 M CA 0.624 56.033 55.300 0.180 0.000 1.171 160 M CB 0.388 33.050 32.600 0.103 0.000 1.396 160 M HN 0.794 nan 8.290 nan 0.000 0.466 161 I N 0.675 121.335 120.570 0.149 0.000 2.353 161 I HA -0.053 4.117 4.170 0.000 0.000 0.248 161 I C 2.020 178.251 176.117 0.191 0.000 1.119 161 I CA 1.157 62.569 61.300 0.187 0.000 1.417 161 I CB -0.930 37.197 38.000 0.212 0.000 1.078 161 I HN 0.968 nan 8.210 nan 0.000 0.421 162 G N 0.671 109.611 108.800 0.234 0.000 2.509 162 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 162 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 162 G C 0.798 175.759 174.900 0.101 0.000 1.124 162 G CA -0.042 45.193 45.100 0.225 0.000 0.776 162 G HN 0.365 nan 8.290 nan 0.000 0.547 163 S N 1.524 117.293 115.700 0.116 0.000 2.553 163 S HA 0.060 4.530 4.470 0.000 0.000 0.293 163 S C -1.303 173.345 174.600 0.080 0.000 1.296 163 S CA -0.373 57.909 58.200 0.136 0.000 1.046 163 S CB 1.084 64.466 63.200 0.304 0.000 0.810 163 S HN 0.083 nan 8.310 nan 0.000 0.505 164 P HA -0.003 nan 4.420 nan 0.000 0.225 164 P C 1.114 178.422 177.300 0.015 0.000 1.148 164 P CA 0.916 64.042 63.100 0.042 0.000 0.779 164 P CB -0.110 31.622 31.700 0.054 0.000 0.780 165 A N -0.221 122.595 122.820 -0.008 0.000 2.076 165 A HA -0.106 4.214 4.320 0.000 0.000 0.220 165 A C 1.522 179.007 177.584 -0.164 0.000 1.160 165 A CA 2.039 53.967 52.037 -0.182 0.000 0.653 165 A CB -1.363 17.369 19.000 -0.448 0.000 0.801 165 A HN 0.341 nan 8.150 nan 0.000 0.455 166 T N -5.931 108.587 114.554 -0.061 0.000 3.487 166 T HA 0.505 4.855 4.350 0.000 0.000 0.287 166 T C 1.044 175.746 174.700 0.004 0.000 1.004 166 T CA 0.668 62.753 62.100 -0.025 0.000 0.977 166 T CB 0.144 69.023 68.868 0.019 0.000 1.180 166 T HN 1.632 nan 8.240 nan 0.000 0.490 167 G N 0.845 109.643 108.800 -0.004 0.000 2.383 167 G HA2 -0.146 3.814 3.960 0.000 0.000 0.229 167 G HA3 -0.146 3.814 3.960 0.000 0.000 0.229 167 G C 0.701 175.604 174.900 0.005 0.000 1.089 167 G CA -0.098 45.002 45.100 0.000 0.000 0.640 167 G HN 1.143 nan 8.290 nan 0.000 0.510 168 G N -0.194 108.614 108.800 0.014 0.000 2.634 168 G HA2 0.447 4.407 3.960 0.000 0.000 0.255 168 G HA3 0.447 4.407 3.960 0.000 0.000 0.255 168 G C -0.018 174.881 174.900 -0.003 0.000 1.205 168 G CA 0.521 45.628 45.100 0.012 0.000 0.884 168 G HN 0.259 nan 8.290 nan 0.000 0.549 169 D N 0.403 120.789 120.400 -0.023 0.000 2.772 169 D HA 0.107 4.747 4.640 0.000 0.000 0.272 169 D C 0.182 176.398 176.300 -0.140 0.000 1.314 169 D CA -0.438 53.526 54.000 -0.059 0.000 0.835 169 D CB 0.120 40.893 40.800 -0.045 0.000 1.080 169 D HN 0.345 nan 8.370 nan 0.000 0.482 170 N N 1.720 120.332 118.700 -0.146 0.000 2.780 170 N HA -0.192 4.548 4.740 0.000 0.000 0.248 170 N C -0.378 175.113 175.510 -0.032 0.000 1.102 170 N CA 0.735 53.585 53.050 -0.334 0.000 0.697 170 N CB -1.005 36.818 38.487 -1.106 0.000 1.028 170 N HN 0.587 nan 8.380 nan 0.000 0.554 171 R N -2.431 118.187 120.500 0.197 0.000 2.629 171 R HA 0.511 4.851 4.340 0.000 0.000 0.266 171 R C -0.373 175.772 176.300 -0.258 0.000 1.051 171 R CA -1.040 55.135 56.100 0.125 0.000 0.895 171 R CB 0.616 30.931 30.300 0.024 0.000 1.246 171 R HN -0.088 nan 8.270 nan 0.000 0.459 172 M N 2.367 121.617 119.600 -0.584 0.000 2.234 172 M HA 0.120 4.600 4.480 0.000 0.000 0.326 172 M C -0.586 175.549 176.300 -0.275 0.000 1.077 172 M CA 1.407 56.348 55.300 -0.598 0.000 1.052 172 M CB 0.507 32.820 32.600 -0.479 0.000 1.607 172 M HN 0.861 nan 8.290 nan 0.000 0.445 173 S N 3.640 119.210 115.700 -0.218 0.000 2.542 173 S HA 0.583 5.053 4.470 0.000 0.000 0.276 173 S C -2.539 172.002 174.600 -0.099 0.000 1.148 173 S CA -1.082 57.046 58.200 -0.120 0.000 0.886 173 S CB 1.333 64.483 63.200 -0.084 0.000 1.109 173 S HN 0.528 nan 8.310 nan 0.000 0.458 174 P HA -0.271 nan 4.420 nan 0.000 0.218 174 P C 1.177 178.452 177.300 -0.041 0.000 1.132 174 P CA 2.258 65.330 63.100 -0.047 0.000 0.968 174 P CB -0.112 31.568 31.700 -0.033 0.000 0.783 175 E N -0.811 119.370 120.200 -0.033 0.000 2.095 175 E HA -0.202 4.148 4.350 0.000 0.000 0.212 175 E C 2.017 178.607 176.600 -0.016 0.000 1.044 175 E CA 1.732 58.120 56.400 -0.019 0.000 0.857 175 E CB -1.552 28.139 29.700 -0.015 0.000 0.764 175 E HN 0.041 nan 8.360 nan 0.000 0.462 176 V N 0.754 120.642 119.914 -0.042 0.000 2.233 176 V HA -0.335 3.785 4.120 0.000 0.000 0.247 176 V C 2.343 178.417 176.094 -0.033 0.000 1.050 176 V CA 2.293 64.568 62.300 -0.042 0.000 1.010 176 V CB -0.647 31.086 31.823 -0.149 0.000 0.637 176 V HN 0.324 nan 8.190 nan 0.000 0.444 177 E N 0.289 120.444 120.200 -0.076 0.000 2.055 177 E HA -0.379 3.971 4.350 0.000 0.000 0.209 177 E C 2.388 178.992 176.600 0.006 0.000 1.036 177 E CA 2.432 58.807 56.400 -0.042 0.000 0.849 177 E CB -0.286 29.383 29.700 -0.053 0.000 0.767 177 E HN 0.839 nan 8.360 nan 0.000 0.461 178 Q N 0.056 119.857 119.800 0.002 0.000 2.112 178 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 178 Q C 2.174 178.194 176.000 0.034 0.000 0.987 178 Q CA 1.765 57.577 55.803 0.015 0.000 0.858 178 Q CB -0.418 28.324 28.738 0.006 0.000 0.905 178 Q HN 0.407 nan 8.270 nan 0.000 0.420 179 Q N 0.551 120.376 119.800 0.042 0.000 2.061 179 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 179 Q C 2.324 178.386 176.000 0.102 0.000 0.984 179 Q CA 1.958 57.800 55.803 0.066 0.000 0.846 179 Q CB -0.175 28.607 28.738 0.072 0.000 0.902 179 Q HN 0.498 nan 8.270 nan 0.000 0.421 180 L N 0.004 121.302 121.223 0.125 0.000 2.056 180 L HA -0.169 4.171 4.340 0.000 0.000 0.207 180 L C 2.316 179.275 176.870 0.148 0.000 1.078 180 L CA 0.913 55.871 54.840 0.197 0.000 0.749 180 L CB -0.577 41.612 42.059 0.216 0.000 0.901 180 L HN 0.177 nan 8.230 nan 0.000 0.433 181 I N -0.305 120.319 120.570 0.089 0.000 2.151 181 I HA -0.255 3.915 4.170 0.000 0.000 0.243 181 I C 2.634 178.766 176.117 0.025 0.000 1.080 181 I CA 1.173 62.505 61.300 0.053 0.000 1.339 181 I CB -0.489 37.531 38.000 0.033 0.000 1.039 181 I HN 0.278 nan 8.210 nan 0.000 0.409 182 E N 0.981 121.199 120.200 0.030 0.000 2.153 182 E HA -0.168 4.182 4.350 0.000 0.000 0.194 182 E C 2.292 178.892 176.600 -0.001 0.000 0.988 182 E CA 1.340 57.749 56.400 0.014 0.000 0.811 182 E CB -0.261 29.452 29.700 0.022 0.000 0.746 182 E HN 0.524 nan 8.360 nan 0.000 0.466 183 A N -0.310 122.523 122.820 0.021 0.000 1.902 183 A HA 0.038 4.358 4.320 0.000 0.000 0.217 183 A C 1.871 179.297 177.584 -0.262 0.000 1.181 183 A CA 2.154 54.173 52.037 -0.030 0.000 0.623 183 A CB -0.253 18.844 19.000 0.162 0.000 0.818 183 A HN 0.353 nan 8.150 nan 0.000 0.443 184 G N -4.158 104.481 108.800 -0.269 0.000 2.198 184 G HA2 -0.077 3.883 3.960 0.000 0.000 0.156 184 G HA3 -0.077 3.883 3.960 0.000 0.000 0.156 184 G C -0.089 174.609 174.900 -0.338 0.000 1.012 184 G CA 0.020 44.923 45.100 -0.329 0.000 0.692 184 G HN 0.355 nan 8.290 nan 0.000 0.492 185 Y N 0.799 121.145 120.300 0.077 0.000 2.618 185 Y HA 0.842 5.392 4.550 0.000 0.000 0.326 185 Y C 0.868 176.816 175.900 0.079 0.000 1.168 185 Y CA -1.011 57.148 58.100 0.098 0.000 1.269 185 Y CB 1.355 39.908 38.460 0.154 0.000 1.388 185 Y HN 0.059 nan 8.280 nan 0.000 0.528 186 S N -0.371 115.495 115.700 0.277 0.000 2.607 186 S HA 0.327 4.797 4.470 0.000 0.000 0.303 186 S C 1.076 175.764 174.600 0.147 0.000 1.086 186 S CA -0.884 57.412 58.200 0.160 0.000 0.995 186 S CB 1.605 64.874 63.200 0.115 0.000 1.084 186 S HN 0.698 nan 8.310 nan 0.000 0.507 187 R N 1.158 121.714 120.500 0.093 0.000 2.178 187 R HA -0.207 4.133 4.340 0.000 0.000 0.257 187 R C 0.491 176.842 176.300 0.086 0.000 1.163 187 R CA 2.346 58.482 56.100 0.060 0.000 0.981 187 R CB -0.335 29.978 30.300 0.022 0.000 0.878 187 R HN 0.632 nan 8.270 nan 0.000 0.454 188 D N -0.173 120.287 120.400 0.099 0.000 2.347 188 D HA -0.084 4.556 4.640 0.000 0.000 0.215 188 D C 0.428 176.807 176.300 0.131 0.000 0.976 188 D CA 0.819 54.882 54.000 0.106 0.000 0.884 188 D CB 0.084 40.933 40.800 0.081 0.000 0.915 188 D HN 0.549 nan 8.370 nan 0.000 0.526 189 E N 0.167 120.457 120.200 0.149 0.000 2.394 189 E HA 0.022 4.372 4.350 0.000 0.000 0.191 189 E C 1.018 177.647 176.600 0.047 0.000 1.044 189 E CA -0.512 55.954 56.400 0.110 0.000 0.939 189 E CB -0.014 29.795 29.700 0.182 0.000 1.089 189 E HN 0.018 nan 8.360 nan 0.000 0.456 190 F N 1.970 121.898 119.950 -0.037 0.000 2.067 190 F HA -0.323 4.204 4.527 0.000 0.000 0.295 190 F C 1.417 177.169 175.800 -0.080 0.000 1.142 190 F CA 1.791 59.769 58.000 -0.037 0.000 1.230 190 F CB -0.441 38.555 39.000 -0.006 0.000 0.941 190 F HN 0.081 nan 8.300 nan 0.000 0.518 191 L N 0.002 120.958 121.223 -0.446 0.000 2.622 191 L HA -0.110 4.231 4.340 0.000 0.000 0.233 191 L C 2.103 178.705 176.870 -0.447 0.000 1.156 191 L CA 0.336 54.807 54.840 -0.615 0.000 0.866 191 L CB -0.495 41.307 42.059 -0.428 0.000 0.980 191 L HN 0.355 nan 8.230 nan 0.000 0.448 192 L N -0.669 120.237 121.223 -0.529 0.000 2.408 192 L HA 0.207 4.547 4.340 0.000 0.000 0.215 192 L C 1.362 177.472 176.870 -1.267 0.000 1.081 192 L CA -0.183 54.072 54.840 -0.975 0.000 0.840 192 L CB -0.038 41.207 42.059 -1.357 0.000 1.002 192 L HN 0.114 nan 8.230 nan 0.000 0.468 193 A N 0.100 122.406 122.820 -0.857 0.000 2.371 193 A HA 0.417 4.737 4.320 0.000 0.000 0.257 193 A C 0.034 177.507 177.584 -0.185 0.000 1.089 193 A CA 0.259 51.929 52.037 -0.611 0.000 0.794 193 A CB 0.601 19.159 19.000 -0.737 0.000 1.029 193 A HN 0.072 nan 8.150 nan 0.000 0.488 194 T N -0.243 114.325 114.554 0.024 0.000 2.893 194 T HA 0.414 4.764 4.350 0.000 0.000 0.291 194 T C 0.962 175.836 174.700 0.289 0.000 1.028 194 T CA 0.125 62.341 62.100 0.193 0.000 0.995 194 T CB 1.091 70.108 68.868 0.249 0.000 1.051 194 T HN 0.766 nan 8.240 nan 0.000 0.470 195 D N 2.170 122.750 120.400 0.300 0.000 2.149 195 D HA -0.049 4.591 4.640 0.000 0.000 0.198 195 D C 0.548 177.022 176.300 0.290 0.000 0.990 195 D CA 1.304 55.473 54.000 0.281 0.000 0.839 195 D CB -0.266 40.681 40.800 0.245 0.000 0.948 195 D HN 0.402 nan 8.370 nan 0.000 0.460 196 T N 0.473 115.230 114.554 0.337 0.000 2.809 196 T HA 0.686 5.036 4.350 0.000 0.000 0.296 196 T C -0.246 174.634 174.700 0.299 0.000 1.015 196 T CA -0.493 61.801 62.100 0.324 0.000 0.954 196 T CB 1.385 70.520 68.868 0.444 0.000 0.950 196 T HN 0.383 nan 8.240 nan 0.000 0.450 197 A N 3.960 126.901 122.820 0.202 0.000 2.287 197 A HA 0.751 5.071 4.320 0.000 0.000 0.273 197 A C 0.260 177.878 177.584 0.057 0.000 1.091 197 A CA -0.678 51.444 52.037 0.141 0.000 0.817 197 A CB 0.407 19.467 19.000 0.101 0.000 1.069 197 A HN 0.852 nan 8.150 nan 0.000 0.492 198 M N 3.438 123.018 119.600 -0.033 0.000 2.047 198 M HA 0.484 4.964 4.480 0.000 0.000 0.342 198 M C -0.386 175.892 176.300 -0.037 0.000 1.058 198 M CA -0.676 54.592 55.300 -0.054 0.000 0.991 198 M CB 0.580 32.884 32.600 -0.494 0.000 1.474 198 M HN 0.777 nan 8.290 nan 0.000 0.419 199 V N 4.496 124.262 119.914 -0.245 0.000 3.319 199 V HA 0.767 4.887 4.120 0.000 0.000 0.303 199 V C -0.554 175.448 176.094 -0.154 0.000 1.094 199 V CA -0.191 61.873 62.300 -0.394 0.000 1.106 199 V CB 1.548 32.672 31.823 -1.164 0.000 1.099 199 V HN 0.808 nan 8.190 nan 0.000 0.476 200 V N 2.754 122.539 119.914 -0.214 0.000 3.036 200 V HA 0.391 4.511 4.120 0.000 0.000 0.280 200 V C -2.778 173.109 176.094 -0.346 0.000 1.497 200 V CA -0.882 61.236 62.300 -0.305 0.000 0.982 200 V CB 2.878 34.637 31.823 -0.107 0.000 1.171 200 V HN 1.018 nan 8.190 nan 0.000 0.444 201 P HA 0.163 nan 4.420 nan 0.000 0.271 201 P C -0.060 177.140 177.300 -0.166 0.000 1.226 201 P CA 0.342 63.242 63.100 -0.332 0.000 0.765 201 P CB 1.112 32.612 31.700 -0.333 0.000 0.835 202 V N 0.435 120.309 119.914 -0.068 0.000 3.096 202 V HA 0.106 4.226 4.120 0.000 0.000 0.306 202 V C 1.128 177.198 176.094 -0.039 0.000 1.088 202 V CA -0.095 62.189 62.300 -0.027 0.000 1.129 202 V CB -0.576 31.259 31.823 0.020 0.000 1.014 202 V HN 0.697 nan 8.190 nan 0.000 0.486 203 N N -0.443 118.239 118.700 -0.030 0.000 2.900 203 N HA -0.169 4.571 4.740 0.000 0.000 0.240 203 N C 0.021 175.510 175.510 -0.035 0.000 0.953 203 N CA 1.772 54.811 53.050 -0.018 0.000 0.950 203 N CB -0.825 37.663 38.487 0.001 0.000 1.102 203 N HN 0.865 nan 8.380 nan 0.000 0.593 204 K N 1.204 121.555 120.400 -0.082 0.000 2.123 204 K HA 0.348 4.668 4.320 0.000 0.000 0.259 204 K C 0.043 176.557 176.600 -0.143 0.000 0.960 204 K CA -0.189 56.044 56.287 -0.089 0.000 0.872 204 K CB 1.041 33.483 32.500 -0.098 0.000 1.079 204 K HN -0.093 nan 8.250 nan 0.000 0.440 205 T N 1.929 116.436 114.554 -0.078 0.000 2.738 205 T HA 0.161 4.511 4.350 0.000 0.000 0.293 205 T C 0.079 174.711 174.700 -0.113 0.000 0.913 205 T CA -0.326 61.753 62.100 -0.036 0.000 1.103 205 T CB 0.166 69.038 68.868 0.007 0.000 0.880 205 T HN 0.110 nan 8.240 nan 0.000 0.526 206 V N 5.325 125.074 119.914 -0.275 0.000 2.370 206 V HA 0.298 4.418 4.120 0.000 0.000 0.283 206 V C 0.153 176.244 176.094 -0.006 0.000 1.023 206 V CA -0.729 61.423 62.300 -0.246 0.000 0.857 206 V CB 1.664 33.105 31.823 -0.637 0.000 0.985 206 V HN 0.626 nan 8.190 nan 0.000 0.443 207 V N 6.386 126.319 119.914 0.032 0.000 2.350 207 V HA 0.312 4.432 4.120 0.000 0.000 0.276 207 V C 0.032 176.142 176.094 0.027 0.000 1.028 207 V CA -0.471 61.882 62.300 0.088 0.000 0.860 207 V CB 1.701 33.561 31.823 0.061 0.000 0.990 207 V HN 0.613 nan 8.190 nan 0.000 0.453 208 V N 5.931 125.864 119.914 0.031 0.000 2.348 208 V HA 0.293 4.413 4.120 0.000 0.000 0.270 208 V C 0.269 176.279 176.094 -0.140 0.000 1.037 208 V CA -0.369 61.858 62.300 -0.122 0.000 0.872 208 V CB 1.238 32.928 31.823 -0.222 0.000 1.002 208 V HN 0.971 nan 8.190 nan 0.000 0.464 209 Q N 5.304 125.007 119.800 -0.162 0.000 2.421 209 Q HA 0.480 4.821 4.340 0.000 0.000 0.242 209 Q C -1.169 174.725 176.000 -0.177 0.000 1.024 209 Q CA -0.442 55.287 55.803 -0.124 0.000 0.891 209 Q CB 1.448 30.136 28.738 -0.085 0.000 1.222 209 Q HN 0.585 nan 8.270 nan 0.000 0.483 210 V N 3.855 123.676 119.914 -0.154 0.000 2.567 210 V HA 0.536 4.656 4.120 0.000 0.000 0.289 210 V C 0.095 176.133 176.094 -0.095 0.000 1.049 210 V CA -0.222 61.984 62.300 -0.158 0.000 0.969 210 V CB 1.530 33.294 31.823 -0.099 0.000 0.995 210 V HN 0.902 nan 8.190 nan 0.000 0.471 211 T N 2.111 116.599 114.554 -0.110 0.000 2.853 211 T HA 0.609 4.959 4.350 0.000 0.000 0.311 211 T C 0.037 174.658 174.700 -0.132 0.000 1.307 211 T CA -0.302 61.740 62.100 -0.097 0.000 1.019 211 T CB 1.917 70.718 68.868 -0.113 0.000 1.264 211 T HN 1.003 nan 8.240 nan 0.000 0.497 212 G N -0.325 108.409 108.800 -0.110 0.000 2.437 212 G HA2 0.593 4.553 3.960 0.000 0.000 0.319 212 G HA3 0.593 4.553 3.960 0.000 0.000 0.319 212 G C 0.747 175.506 174.900 -0.235 0.000 1.158 212 G CA -0.133 44.883 45.100 -0.141 0.000 0.899 212 G HN 0.845 nan 8.290 nan 0.000 0.502 213 A N 0.613 123.218 122.820 -0.359 0.000 1.859 213 A HA 0.164 4.484 4.320 0.000 0.000 0.212 213 A C 1.795 179.281 177.584 -0.163 0.000 1.238 213 A CA 1.995 53.840 52.037 -0.320 0.000 0.613 213 A CB -0.137 18.564 19.000 -0.499 0.000 0.904 213 A HN 0.585 nan 8.150 nan 0.000 0.457 214 D N -1.004 119.309 120.400 -0.145 0.000 3.105 214 D HA 0.177 4.817 4.640 0.000 0.000 0.291 214 D C 1.195 177.411 176.300 -0.140 0.000 1.218 214 D CA 1.363 55.287 54.000 -0.126 0.000 1.029 214 D CB -1.033 39.677 40.800 -0.149 0.000 1.207 214 D HN 0.435 nan 8.370 nan 0.000 0.437 215 V N -1.411 118.385 119.914 -0.197 0.000 4.876 215 V HA 0.504 4.624 4.120 0.000 0.000 0.280 215 V C 0.246 176.152 176.094 -0.313 0.000 1.427 215 V CA -1.127 61.023 62.300 -0.249 0.000 0.805 215 V CB 0.661 32.300 31.823 -0.308 0.000 1.337 215 V HN 0.062 nan 8.190 nan 0.000 0.439 216 I N 1.829 122.177 120.570 -0.370 0.000 2.330 216 I HA 0.516 4.686 4.170 0.000 0.000 0.289 216 I C -0.180 175.733 176.117 -0.340 0.000 1.001 216 I CA -0.261 60.879 61.300 -0.266 0.000 1.193 216 I CB 0.556 38.467 38.000 -0.148 0.000 1.345 216 I HN 0.709 nan 8.210 nan 0.000 0.461 217 H N 3.497 122.539 119.070 -0.047 0.000 3.065 217 H HA 0.589 5.145 4.556 0.000 0.000 0.279 217 H C -0.476 174.951 175.328 0.165 0.000 1.594 217 H CA -0.789 55.275 56.048 0.026 0.000 1.547 217 H CB 2.171 31.853 29.762 -0.133 0.000 1.771 217 H HN 0.495 nan 8.280 nan 0.000 0.871 218 S N -0.399 115.591 115.700 0.483 0.000 2.566 218 S HA 0.259 4.729 4.470 0.000 0.000 0.273 218 S C -1.970 172.966 174.600 0.561 0.000 1.157 218 S CA -0.727 57.727 58.200 0.422 0.000 0.938 218 S CB 1.044 64.391 63.200 0.245 0.000 1.087 218 S HN 0.528 nan 8.310 nan 0.000 0.474 219 W N 3.484 124.876 121.300 0.153 0.000 2.570 219 W HA 0.712 5.372 4.660 0.000 0.000 0.337 219 W C -0.354 176.070 176.519 -0.158 0.000 1.067 219 W CA 0.039 57.246 57.345 -0.230 0.000 1.229 219 W CB 1.822 30.924 29.460 -0.596 0.000 1.355 219 W HN 0.795 nan 8.180 nan 0.000 0.555 220 T N 3.493 117.620 114.554 -0.711 0.000 3.128 220 T HA 0.386 4.736 4.350 0.000 0.000 0.363 220 T C -2.267 172.043 174.700 -0.649 0.000 1.610 220 T CA -0.704 61.065 62.100 -0.552 0.000 1.126 220 T CB 0.379 69.115 68.868 -0.220 0.000 1.416 220 T HN 0.324 nan 8.240 nan 0.000 0.480 221 V N 6.539 126.148 119.914 -0.508 0.000 2.320 221 V HA 0.344 4.464 4.120 0.000 0.000 0.268 221 V C -1.749 174.219 176.094 -0.211 0.000 1.021 221 V CA -1.650 60.455 62.300 -0.325 0.000 0.813 221 V CB 0.892 32.630 31.823 -0.141 0.000 1.054 221 V HN 0.661 nan 8.190 nan 0.000 0.444 222 P HA -0.324 nan 4.420 nan 0.000 0.218 222 P C 1.781 178.964 177.300 -0.195 0.000 1.165 222 P CA 2.696 65.715 63.100 -0.137 0.000 0.922 222 P CB 0.278 31.940 31.700 -0.063 0.000 0.794 223 A N -2.171 120.484 122.820 -0.275 0.000 2.024 223 A HA -0.193 4.127 4.320 0.000 0.000 0.220 223 A C 1.815 179.054 177.584 -0.575 0.000 1.164 223 A CA 1.556 53.353 52.037 -0.401 0.000 0.643 223 A CB -1.675 17.059 19.000 -0.444 0.000 0.806 223 A HN 0.130 nan 8.150 nan 0.000 0.451 224 F N -0.869 118.887 119.950 -0.323 0.000 2.456 224 F HA 0.281 4.808 4.527 0.000 0.000 0.298 224 F C 2.003 177.610 175.800 -0.323 0.000 1.104 224 F CA 0.516 58.310 58.000 -0.343 0.000 1.435 224 F CB -0.470 38.255 39.000 -0.460 0.000 1.078 224 F HN 0.369 nan 8.300 nan 0.000 0.546 225 G N 0.812 109.509 108.800 -0.171 0.000 2.149 225 G HA2 -0.144 3.816 3.960 0.000 0.000 0.235 225 G HA3 -0.144 3.816 3.960 0.000 0.000 0.235 225 G C -0.078 174.725 174.900 -0.162 0.000 1.018 225 G CA 0.146 45.117 45.100 -0.215 0.000 0.728 225 G HN 0.579 nan 8.290 nan 0.000 0.508 226 V N -3.178 116.651 119.914 -0.141 0.000 2.864 226 V HA 1.016 5.136 4.120 0.000 0.000 0.314 226 V C -0.270 175.761 176.094 -0.106 0.000 1.073 226 V CA -0.591 61.634 62.300 -0.124 0.000 0.956 226 V CB 2.120 33.848 31.823 -0.158 0.000 1.023 226 V HN 0.943 nan 8.190 nan 0.000 0.435 227 K N 2.327 122.703 120.400 -0.040 0.000 2.639 227 K HA 0.673 4.994 4.320 0.000 0.000 0.279 227 K C -1.599 175.035 176.600 0.057 0.000 0.976 227 K CA -0.468 55.816 56.287 -0.006 0.000 0.861 227 K CB 2.345 34.830 32.500 -0.026 0.000 1.436 227 K HN 1.191 nan 8.250 nan 0.000 0.400 228 Q N 1.433 121.296 119.800 0.104 0.000 2.776 228 Q HA 0.334 4.674 4.340 0.000 0.000 0.289 228 Q C -2.174 173.911 176.000 0.142 0.000 0.912 228 Q CA -0.567 55.301 55.803 0.108 0.000 0.789 228 Q CB 1.661 30.458 28.738 0.099 0.000 1.498 228 Q HN 0.564 nan 8.270 nan 0.000 0.408 229 D N 1.145 121.611 120.400 0.111 0.000 2.193 229 D HA 0.643 5.283 4.640 0.000 0.000 0.244 229 D C -0.877 175.490 176.300 0.113 0.000 1.064 229 D CA 0.012 54.087 54.000 0.125 0.000 0.845 229 D CB 1.723 42.569 40.800 0.078 0.000 1.148 229 D HN 0.680 nan 8.370 nan 0.000 0.464 230 A N 2.027 124.946 122.820 0.165 0.000 2.409 230 A HA 0.511 4.831 4.320 0.000 0.000 0.267 230 A C -0.329 177.283 177.584 0.046 0.000 1.127 230 A CA -0.333 51.767 52.037 0.105 0.000 0.795 230 A CB 0.267 19.364 19.000 0.161 0.000 1.061 230 A HN 0.379 nan 8.150 nan 0.000 0.502 231 V N 4.317 124.232 119.914 0.001 0.000 2.525 231 V HA 0.308 4.428 4.120 0.000 0.000 0.299 231 V C -2.583 173.483 176.094 -0.046 0.000 1.034 231 V CA -1.964 60.322 62.300 -0.024 0.000 0.863 231 V CB 1.704 33.516 31.823 -0.018 0.000 0.999 231 V HN 0.744 nan 8.190 nan 0.000 0.423 232 P HA 0.056 nan 4.420 nan 0.000 0.259 232 P C 0.917 178.185 177.300 -0.053 0.000 1.155 232 P CA 1.947 65.007 63.100 -0.067 0.000 0.759 232 P CB 0.264 31.923 31.700 -0.069 0.000 0.753 233 G N 2.349 111.118 108.800 -0.052 0.000 2.272 233 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 233 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 233 G C -0.048 174.831 174.900 -0.035 0.000 1.067 233 G CA -0.221 44.855 45.100 -0.040 0.000 0.902 233 G HN 0.674 nan 8.290 nan 0.000 0.500 234 R N -1.287 119.189 120.500 -0.040 0.000 2.633 234 R HA 0.369 4.709 4.340 0.000 0.000 0.255 234 R C -0.798 175.480 176.300 -0.037 0.000 1.106 234 R CA -0.934 55.147 56.100 -0.032 0.000 0.959 234 R CB 0.970 31.256 30.300 -0.024 0.000 1.259 234 R HN 0.142 nan 8.270 nan 0.000 0.453 235 L N 3.192 124.396 121.223 -0.031 0.000 2.272 235 L HA 0.575 4.915 4.340 0.000 0.000 0.284 235 L C -0.226 176.628 176.870 -0.026 0.000 1.045 235 L CA -0.436 54.382 54.840 -0.036 0.000 0.842 235 L CB 1.391 43.430 42.059 -0.033 0.000 1.224 235 L HN 0.681 nan 8.230 nan 0.000 0.430 236 A N 4.445 127.249 122.820 -0.025 0.000 2.325 236 A HA 0.660 4.980 4.320 0.000 0.000 0.333 236 A C -0.621 176.958 177.584 -0.008 0.000 1.155 236 A CA -0.523 51.510 52.037 -0.007 0.000 0.814 236 A CB 1.345 20.349 19.000 0.007 0.000 1.206 236 A HN 0.661 nan 8.150 nan 0.000 0.482 237 Q N 0.036 119.844 119.800 0.013 0.000 2.309 237 Q HA 0.606 4.946 4.340 0.000 0.000 0.264 237 Q C -1.515 174.525 176.000 0.067 0.000 1.008 237 Q CA -0.792 55.026 55.803 0.025 0.000 0.853 237 Q CB 2.309 31.062 28.738 0.026 0.000 1.314 237 Q HN 0.734 nan 8.270 nan 0.000 0.448 238 L N 0.358 121.634 121.223 0.089 0.000 2.493 238 L HA 0.663 5.003 4.340 0.000 0.000 0.265 238 L C -1.586 175.413 176.870 0.215 0.000 0.954 238 L CA -0.665 54.258 54.840 0.138 0.000 0.844 238 L CB 1.359 43.471 42.059 0.089 0.000 1.302 238 L HN 0.672 nan 8.230 nan 0.000 0.405 239 W N 4.335 125.681 121.300 0.077 0.000 2.627 239 W HA 0.828 5.488 4.660 0.000 0.000 0.339 239 W C -2.125 174.497 176.519 0.172 0.000 1.058 239 W CA -1.326 56.074 57.345 0.092 0.000 1.223 239 W CB 1.328 30.802 29.460 0.024 0.000 1.389 239 W HN 0.797 nan 8.180 nan 0.000 0.541 240 F N 1.648 121.438 119.950 -0.267 0.000 2.654 240 F HA 0.718 5.245 4.527 0.000 0.000 0.308 240 F C -1.633 173.997 175.800 -0.284 0.000 1.108 240 F CA -1.787 55.854 58.000 -0.599 0.000 0.957 240 F CB 1.739 40.416 39.000 -0.538 0.000 1.309 240 F HN 0.567 nan 8.300 nan 0.000 0.446 241 R N 3.165 123.480 120.500 -0.308 0.000 2.502 241 R HA 0.835 5.175 4.340 0.000 0.000 0.300 241 R C -1.592 174.655 176.300 -0.088 0.000 0.984 241 R CA -0.656 55.322 56.100 -0.203 0.000 0.882 241 R CB 1.644 31.987 30.300 0.071 0.000 1.180 241 R HN 1.165 nan 8.270 nan 0.000 0.444 242 A N 3.124 125.888 122.820 -0.092 0.000 2.293 242 A HA 0.308 4.628 4.320 0.000 0.000 0.302 242 A C 0.073 177.675 177.584 0.031 0.000 1.119 242 A CA -0.535 51.554 52.037 0.087 0.000 0.823 242 A CB 1.021 20.147 19.000 0.210 0.000 1.097 242 A HN 0.976 nan 8.150 nan 0.000 0.491 243 E N -0.429 119.794 120.200 0.038 0.000 2.460 243 E HA 0.078 4.428 4.350 0.000 0.000 0.200 243 E C 0.384 177.015 176.600 0.052 0.000 1.011 243 E CA 0.213 56.633 56.400 0.034 0.000 0.912 243 E CB 0.344 30.059 29.700 0.027 0.000 0.953 243 E HN 0.702 nan 8.360 nan 0.000 0.494 244 R N 0.067 120.614 120.500 0.079 0.000 2.774 244 R HA 0.430 4.771 4.340 0.000 0.000 0.272 244 R C -0.907 175.519 176.300 0.209 0.000 1.000 244 R CA -0.817 55.355 56.100 0.119 0.000 0.906 244 R CB 1.295 31.669 30.300 0.124 0.000 1.227 244 R HN -0.215 nan 8.270 nan 0.000 0.468 245 E N 0.099 120.404 120.200 0.175 0.000 2.345 245 E HA 0.550 4.900 4.350 0.000 0.000 0.259 245 E C -0.032 176.670 176.600 0.171 0.000 1.117 245 E CA 0.077 56.585 56.400 0.180 0.000 0.913 245 E CB 1.331 31.080 29.700 0.083 0.000 1.057 245 E HN 0.861 nan 8.360 nan 0.000 0.432 246 G N 0.339 109.182 108.800 0.072 0.000 2.353 246 G HA2 -0.008 3.952 3.960 0.000 0.000 0.424 246 G HA3 -0.008 3.952 3.960 0.000 0.000 0.424 246 G C -1.325 173.287 174.900 -0.479 0.000 1.320 246 G CA -1.099 43.839 45.100 -0.270 0.000 0.995 246 G HN 0.388 nan 8.290 nan 0.000 0.580 247 I N 0.972 121.101 120.570 -0.734 0.000 2.307 247 I HA 0.444 4.614 4.170 0.000 0.000 0.289 247 I C -0.524 174.967 176.117 -1.043 0.000 1.021 247 I CA -0.386 60.530 61.300 -0.641 0.000 1.224 247 I CB 0.551 38.270 38.000 -0.468 0.000 1.376 247 I HN 0.266 nan 8.210 nan 0.000 0.470 248 F N 5.954 125.749 119.950 -0.259 0.000 2.422 248 F HA 0.525 5.052 4.527 0.000 0.000 0.333 248 F C -0.268 175.417 175.800 -0.191 0.000 1.095 248 F CA -0.604 57.225 58.000 -0.285 0.000 1.038 248 F CB 1.130 39.971 39.000 -0.265 0.000 1.156 248 F HN 0.158 nan 8.300 nan 0.000 0.483 249 F N 1.232 121.186 119.950 0.008 0.000 2.460 249 F HA 0.648 5.175 4.527 0.000 0.000 0.341 249 F C 0.352 176.076 175.800 -0.126 0.000 1.130 249 F CA -1.626 56.334 58.000 -0.067 0.000 0.962 249 F CB 1.589 40.536 39.000 -0.088 0.000 1.171 249 F HN 0.484 nan 8.300 nan 0.000 0.436 250 G N 2.927 111.734 108.800 0.012 0.000 2.448 250 G HA2 0.626 4.586 3.960 0.000 0.000 0.324 250 G HA3 0.626 4.586 3.960 0.000 0.000 0.324 250 G C -1.344 173.447 174.900 -0.181 0.000 1.203 250 G CA -0.585 44.404 45.100 -0.185 0.000 0.954 250 G HN 0.438 nan 8.290 nan 0.000 0.480 251 Q N -0.254 119.464 119.800 -0.138 0.000 2.306 251 Q HA 0.311 4.651 4.340 0.000 0.000 0.265 251 Q C -0.547 175.474 176.000 0.034 0.000 1.022 251 Q CA -0.716 55.051 55.803 -0.059 0.000 0.853 251 Q CB 2.735 31.416 28.738 -0.094 0.000 1.327 251 Q HN 0.590 nan 8.270 nan 0.000 0.449 252 C N 2.003 121.400 119.300 0.161 0.000 2.590 252 C HA 0.134 4.594 4.460 0.000 0.000 0.411 252 C C 0.121 175.206 174.990 0.159 0.000 1.420 252 C CA 0.175 59.375 59.018 0.303 0.000 1.643 252 C CB -1.153 26.750 27.740 0.272 0.000 2.528 252 C HN 0.656 nan 8.230 nan 0.000 0.606 253 S N 4.384 120.242 115.700 0.264 0.000 2.130 253 S HA 0.514 4.984 4.470 0.000 0.000 0.165 253 S C -0.831 173.925 174.600 0.260 0.000 1.677 253 S CA -0.332 58.005 58.200 0.228 0.000 1.227 253 S CB 0.429 63.703 63.200 0.122 0.000 1.115 253 S HN 0.859 nan 8.310 nan 0.000 0.452 254 E N 1.633 122.055 120.200 0.371 0.000 3.562 254 E HA 0.046 4.396 4.350 0.000 0.000 0.377 254 E C -1.217 175.282 176.600 -0.170 0.000 1.050 254 E CA -0.461 55.992 56.400 0.089 0.000 0.705 254 E CB -0.210 29.539 29.700 0.082 0.000 1.314 254 E HN 0.328 nan 8.360 nan 0.000 0.484 255 L N 5.171 126.078 121.223 -0.527 0.000 2.988 255 L HA -0.068 4.272 4.340 0.000 0.000 0.296 255 L C 0.604 177.227 176.870 -0.412 0.000 0.991 255 L CA 1.388 55.731 54.840 -0.827 0.000 1.048 255 L CB -0.590 41.220 42.059 -0.415 0.000 1.543 255 L HN 0.785 nan 8.230 nan 0.000 0.431 256 C N 3.025 122.171 119.300 -0.256 0.000 2.638 256 C HA 0.866 5.326 4.460 0.000 0.000 0.282 256 C C 0.865 176.018 174.990 0.272 0.000 1.473 256 C CA -0.101 58.879 59.018 -0.064 0.000 1.781 256 C CB -1.328 26.353 27.740 -0.099 0.000 2.780 256 C HN 1.357 nan 8.230 nan 0.000 0.531 257 G N 0.944 109.863 108.800 0.199 0.000 2.362 257 G HA2 -0.050 3.910 3.960 0.000 0.000 0.517 257 G HA3 -0.050 3.910 3.960 0.000 0.000 0.517 257 G C 0.116 175.056 174.900 0.067 0.000 1.256 257 G CA -0.191 45.142 45.100 0.389 0.000 1.027 257 G HN 0.271 nan 8.290 nan 0.000 0.491 258 I N 0.574 121.003 120.570 -0.235 0.000 2.142 258 I HA -0.082 4.088 4.170 0.000 0.000 0.240 258 I C 2.157 178.025 176.117 -0.415 0.000 1.078 258 I CA 1.856 62.947 61.300 -0.348 0.000 1.343 258 I CB -0.334 37.396 38.000 -0.450 0.000 1.046 258 I HN 0.328 nan 8.210 nan 0.000 0.405 259 S N -0.063 115.137 115.700 -0.834 0.000 3.122 259 S HA -0.031 4.439 4.470 0.000 0.000 0.249 259 S C 1.229 175.637 174.600 -0.320 0.000 1.334 259 S CA -0.091 57.868 58.200 -0.400 0.000 1.251 259 S CB -0.770 62.283 63.200 -0.245 0.000 1.034 259 S HN 0.379 nan 8.310 nan 0.000 0.478 260 H N 1.712 120.588 119.070 -0.323 0.000 2.489 260 H HA 0.102 4.658 4.556 0.000 0.000 0.293 260 H C 1.523 176.720 175.328 -0.217 0.000 1.066 260 H CA 1.395 57.358 56.048 -0.141 0.000 1.305 260 H CB 0.006 29.719 29.762 -0.082 0.000 1.386 260 H HN 0.444 nan 8.280 nan 0.000 0.551 261 A N -0.554 121.884 122.820 -0.637 0.000 2.423 261 A HA 0.178 4.498 4.320 0.000 0.000 0.246 261 A C -0.560 176.584 177.584 -0.734 0.000 1.278 261 A CA -0.426 51.166 52.037 -0.741 0.000 0.903 261 A CB -0.266 18.273 19.000 -0.769 0.000 0.997 261 A HN 0.395 nan 8.150 nan 0.000 0.510 262 Y N -0.006 120.208 120.300 -0.144 0.000 2.516 262 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 262 Y C 0.252 176.143 175.900 -0.015 0.000 0.912 262 Y CA -0.939 57.094 58.100 -0.111 0.000 1.167 262 Y CB -0.159 38.236 38.460 -0.108 0.000 1.195 262 Y HN 0.402 nan 8.280 nan 0.000 0.610 263 M N -1.087 118.571 119.600 0.097 0.000 4.389 263 M HA 0.505 4.985 4.480 0.000 0.000 0.505 263 M C -3.257 173.221 176.300 0.297 0.000 2.125 263 M CA -1.552 53.864 55.300 0.194 0.000 0.468 263 M CB 1.027 33.697 32.600 0.117 0.000 1.449 263 M HN -0.211 nan 8.290 nan 0.000 0.568 264 P HA 0.040 nan 4.420 nan 0.000 0.275 264 P C -0.709 176.703 177.300 0.186 0.000 1.227 264 P CA 0.581 63.703 63.100 0.035 0.000 0.808 264 P CB 0.607 32.227 31.700 -0.135 0.000 0.858 265 I N -0.680 119.905 120.570 0.026 0.000 2.607 265 I HA 0.307 4.477 4.170 0.000 0.000 0.290 265 I C -0.418 175.781 176.117 0.137 0.000 1.129 265 I CA -0.319 60.997 61.300 0.027 0.000 1.042 265 I CB 2.495 40.296 38.000 -0.332 0.000 1.242 265 I HN 0.100 nan 8.210 nan 0.000 0.421 266 T N 4.755 119.460 114.554 0.250 0.000 2.881 266 T HA 0.559 4.909 4.350 0.000 0.000 0.290 266 T C -0.752 174.101 174.700 0.255 0.000 1.000 266 T CA -0.536 61.792 62.100 0.380 0.000 0.978 266 T CB 2.274 71.418 68.868 0.460 0.000 0.997 266 T HN 0.171 nan 8.240 nan 0.000 0.443 267 V N 3.921 123.987 119.914 0.253 0.000 2.487 267 V HA 0.453 4.573 4.120 0.000 0.000 0.298 267 V C -0.146 176.106 176.094 0.262 0.000 1.028 267 V CA -0.877 61.582 62.300 0.265 0.000 0.860 267 V CB 1.814 33.858 31.823 0.369 0.000 0.991 267 V HN 0.711 nan 8.190 nan 0.000 0.427 268 K N 2.859 123.351 120.400 0.153 0.000 2.130 268 K HA 0.720 5.040 4.320 0.000 0.000 0.268 268 K C -1.098 175.588 176.600 0.144 0.000 0.983 268 K CA -0.614 55.735 56.287 0.103 0.000 0.893 268 K CB 2.420 34.913 32.500 -0.011 0.000 1.066 268 K HN 0.419 nan 8.250 nan 0.000 0.450 269 V N 4.349 124.380 119.914 0.195 0.000 2.483 269 V HA 0.479 4.599 4.120 0.000 0.000 0.297 269 V C -0.846 175.294 176.094 0.076 0.000 1.027 269 V CA -0.533 61.860 62.300 0.155 0.000 0.855 269 V CB 1.460 33.465 31.823 0.303 0.000 0.995 269 V HN 0.574 nan 8.190 nan 0.000 0.424 270 V N 3.492 123.407 119.914 0.003 0.000 3.126 270 V HA 0.822 4.942 4.120 0.000 0.000 0.314 270 V C 0.273 176.385 176.094 0.030 0.000 1.138 270 V CA -0.264 62.048 62.300 0.020 0.000 1.034 270 V CB 1.747 33.583 31.823 0.022 0.000 1.075 270 V HN 1.125 nan 8.190 nan 0.000 0.442 271 S N 0.419 116.151 115.700 0.053 0.000 2.560 271 S HA 0.055 4.525 4.470 0.000 0.000 0.276 271 S C 0.787 175.452 174.600 0.109 0.000 1.350 271 S CA 0.642 58.881 58.200 0.066 0.000 1.024 271 S CB 0.001 63.239 63.200 0.063 0.000 0.864 271 S HN 0.914 nan 8.310 nan 0.000 0.536 272 E N 0.660 120.927 120.200 0.112 0.000 2.107 272 E HA -0.156 4.194 4.350 0.000 0.000 0.191 272 E C 1.914 178.625 176.600 0.184 0.000 0.982 272 E CA 0.978 57.487 56.400 0.181 0.000 0.809 272 E CB -0.207 29.577 29.700 0.140 0.000 0.756 272 E HN 0.891 nan 8.360 nan 0.000 0.459 273 E N 1.021 121.294 120.200 0.122 0.000 2.118 273 E HA -0.188 4.162 4.350 0.000 0.000 0.195 273 E C 1.865 178.533 176.600 0.113 0.000 0.992 273 E CA 1.146 57.605 56.400 0.098 0.000 0.804 273 E CB -0.040 29.701 29.700 0.068 0.000 0.741 273 E HN 0.279 nan 8.360 nan 0.000 0.458 274 A N -0.349 122.552 122.820 0.134 0.000 2.178 274 A HA -0.053 4.267 4.320 0.000 0.000 0.211 274 A C 1.710 179.443 177.584 0.248 0.000 1.157 274 A CA 0.231 52.359 52.037 0.152 0.000 0.780 274 A CB -0.401 18.669 19.000 0.118 0.000 0.828 274 A HN 0.473 nan 8.150 nan 0.000 0.476 275 Y N 1.053 121.422 120.300 0.115 0.000 2.133 275 Y HA -0.100 4.450 4.550 0.000 0.000 0.287 275 Y C 2.554 178.589 175.900 0.226 0.000 1.134 275 Y CA 1.064 59.264 58.100 0.167 0.000 1.133 275 Y CB -0.859 37.675 38.460 0.124 0.000 0.987 275 Y HN 0.295 nan 8.280 nan 0.000 0.502 276 A N 0.557 123.402 122.820 0.042 0.000 1.908 276 A HA -0.133 4.187 4.320 0.000 0.000 0.218 276 A C 2.480 180.045 177.584 -0.032 0.000 1.181 276 A CA 2.313 54.307 52.037 -0.072 0.000 0.627 276 A CB -1.516 17.479 19.000 -0.009 0.000 0.818 276 A HN 0.593 nan 8.150 nan 0.000 0.445 277 A N -1.867 120.979 122.820 0.043 0.000 1.930 277 A HA -0.123 4.197 4.320 0.000 0.000 0.217 277 A C 1.918 179.531 177.584 0.047 0.000 1.175 277 A CA 1.495 53.550 52.037 0.031 0.000 0.627 277 A CB -0.856 18.171 19.000 0.046 0.000 0.815 277 A HN 0.830 nan 8.150 nan 0.000 0.443 278 W N 1.061 122.332 121.300 -0.047 0.000 2.317 278 W HA -0.259 4.401 4.660 0.000 0.000 0.318 278 W C 1.773 178.224 176.519 -0.112 0.000 1.227 278 W CA 2.237 59.554 57.345 -0.047 0.000 1.269 278 W CB -0.615 28.869 29.460 0.040 0.000 1.155 278 W HN 0.301 nan 8.180 nan 0.000 0.484 279 L N 0.330 121.458 121.223 -0.159 0.000 1.965 279 L HA -0.370 3.970 4.340 0.000 0.000 0.226 279 L C 2.697 179.357 176.870 -0.350 0.000 1.083 279 L CA 2.179 56.818 54.840 -0.335 0.000 0.790 279 L CB -1.547 40.371 42.059 -0.235 0.000 0.898 279 L HN -0.011 nan 8.230 nan 0.000 0.439 280 E N 0.174 120.240 120.200 -0.222 0.000 2.114 280 E HA -0.285 4.065 4.350 0.000 0.000 0.199 280 E C 2.180 178.638 176.600 -0.237 0.000 1.008 280 E CA 1.650 57.938 56.400 -0.187 0.000 0.810 280 E CB -0.414 29.215 29.700 -0.117 0.000 0.739 280 E HN 0.639 nan 8.360 nan 0.000 0.456 281 Q N -0.368 119.268 119.800 -0.274 0.000 2.297 281 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 281 Q C 1.779 177.513 176.000 -0.443 0.000 0.962 281 Q CA 0.998 56.628 55.803 -0.288 0.000 0.879 281 Q CB 0.071 28.683 28.738 -0.209 0.000 0.947 281 Q HN 0.204 nan 8.270 nan 0.000 0.462 282 A N 0.338 122.754 122.820 -0.673 0.000 2.251 282 A HA 0.023 4.343 4.320 0.000 0.000 0.209 282 A C 1.607 178.877 177.584 -0.522 0.000 1.187 282 A CA 0.064 51.639 52.037 -0.770 0.000 0.823 282 A CB 0.147 18.379 19.000 -1.280 0.000 0.846 282 A HN 0.060 nan 8.150 nan 0.000 0.486 283 R N -0.329 119.949 120.500 -0.371 0.000 2.161 283 R HA -0.012 4.329 4.340 0.000 0.000 0.213 283 R C 1.837 178.007 176.300 -0.216 0.000 1.055 283 R CA 1.014 56.978 56.100 -0.227 0.000 0.996 283 R CB -0.934 29.264 30.300 -0.170 0.000 0.901 283 R HN 0.417 nan 8.270 nan 0.000 0.456 284 G N -0.366 108.277 108.800 -0.262 0.000 3.124 284 G HA2 0.200 4.160 3.960 0.000 0.000 0.212 284 G HA3 0.200 4.160 3.960 0.000 0.000 0.212 284 G C 0.892 175.638 174.900 -0.256 0.000 1.181 284 G CA 0.529 45.502 45.100 -0.213 0.000 0.803 284 G HN 0.434 nan 8.290 nan 0.000 0.529 285 G N -0.754 107.801 108.800 -0.408 0.000 2.217 285 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 285 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 285 G C 0.440 174.928 174.900 -0.686 0.000 0.990 285 G CA 0.360 45.183 45.100 -0.462 0.000 0.627 285 G HN 0.654 nan 8.290 nan 0.000 0.522 286 T N 1.327 115.525 114.554 -0.594 0.000 2.728 286 T HA 0.519 4.869 4.350 0.000 0.000 0.296 286 T C -0.598 173.790 174.700 -0.519 0.000 0.940 286 T CA 0.078 61.933 62.100 -0.409 0.000 1.013 286 T CB 0.714 69.455 68.868 -0.212 0.000 0.912 286 T HN 0.231 nan 8.240 nan 0.000 0.484 287 Y N 2.299 122.566 120.300 -0.055 0.000 2.635 287 Y HA 0.484 5.034 4.550 0.000 0.000 0.373 287 Y C 0.621 176.527 175.900 0.009 0.000 1.000 287 Y CA -0.981 57.067 58.100 -0.086 0.000 1.219 287 Y CB 0.390 38.797 38.460 -0.089 0.000 1.294 287 Y HN 0.661 nan 8.280 nan 0.000 0.612 288 E N 0.673 120.991 120.200 0.196 0.000 2.392 288 E HA 0.518 4.868 4.350 0.000 0.000 0.279 288 E C -2.017 174.728 176.600 0.242 0.000 0.964 288 E CA -0.879 55.636 56.400 0.192 0.000 0.777 288 E CB 2.187 31.961 29.700 0.124 0.000 1.249 288 E HN 0.294 nan 8.360 nan 0.000 0.449 289 L N 0.000 121.335 121.223 0.186 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.940 54.840 0.167 0.000 0.813 289 L CB 0.000 42.094 42.059 0.058 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502