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 3kzi_1_D DATA FIRST_RESID 13 DATA SEQUENCE GWFDILDDWL KRDRFVFVGW SGILLFPCAY LALGGWLTGT TFVTSWYTHG DATA SEQUENCE LASSYLEGCN FLTVAVSTPA NSMGHSLLLL WGPEAQGDFT RWCQLGGLWT DATA SEQUENCE FIALHGAFGL IGFMLRQFEI ARLVGVRPYN AIAFSAPIAV FVSVFLIYPL DATA SEQUENCE GQSSWFFAPS FGVAAIFRFL LFFQGFHNWT LNPFHMMGVA GVLGGALLCA DATA SEQUENCE IHGATVENTL FQDGEGASTF RAFNPTQAEE TYSMVTANRF WSQIFGIAFS DATA SEQUENCE NKRWLHFFML FVPVTGLWMS AIGVVGLALN LRSYDFISQE IRAAEDPEFE DATA SEQUENCE TFYTKNLLLN EGIRAWMAPQ DQPHENFVFP EEVLPRGNAL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 174.869 174.900 -0.052 0.000 0.946 13 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 14 W N 2.408 123.776 121.300 0.113 0.000 2.305 14 W HA -0.216 4.445 4.660 0.001 0.000 0.308 14 W C 1.503 178.105 176.519 0.138 0.000 1.226 14 W CA 1.548 58.950 57.345 0.096 0.000 1.253 14 W CB -0.924 28.584 29.460 0.079 0.000 1.146 14 W HN 0.447 nan 8.180 nan 0.000 0.507 15 F N 3.223 122.399 119.950 -1.290 0.000 2.043 15 F HA -0.293 4.235 4.527 0.000 0.000 0.297 15 F C 1.846 177.496 175.800 -0.250 0.000 1.118 15 F CA 2.789 60.200 58.000 -0.982 0.000 1.202 15 F CB -0.849 37.493 39.000 -1.096 0.000 0.965 15 F HN -0.194 nan 8.300 nan 0.000 0.482 16 D N 0.219 120.546 120.400 -0.122 0.000 2.263 16 D HA -0.147 4.494 4.640 0.001 0.000 0.208 16 D C 2.226 178.466 176.300 -0.101 0.000 0.971 16 D CA 1.479 55.427 54.000 -0.087 0.000 0.867 16 D CB -0.179 40.645 40.800 0.039 0.000 0.929 16 D HN 0.401 nan 8.370 nan 0.000 0.492 17 I N -0.209 120.324 120.570 -0.062 0.000 2.480 17 I HA -0.116 4.054 4.170 0.001 0.000 0.251 17 I C 1.973 178.075 176.117 -0.025 0.000 1.124 17 I CA 0.240 61.539 61.300 -0.002 0.000 1.444 17 I CB -0.002 38.036 38.000 0.063 0.000 1.098 17 I HN 0.055 nan 8.210 nan 0.000 0.428 18 L N 1.133 122.315 121.223 -0.069 0.000 2.017 18 L HA -0.246 4.094 4.340 0.001 0.000 0.208 18 L C 2.186 178.855 176.870 -0.336 0.000 1.073 18 L CA 1.994 56.750 54.840 -0.140 0.000 0.745 18 L CB -0.820 41.197 42.059 -0.069 0.000 0.894 18 L HN 0.290 nan 8.230 nan 0.000 0.432 19 D N -0.545 119.577 120.400 -0.463 0.000 2.137 19 D HA -0.283 4.358 4.640 0.001 0.000 0.193 19 D C 1.631 177.773 176.300 -0.262 0.000 0.993 19 D CA 1.980 55.697 54.000 -0.472 0.000 0.846 19 D CB -0.200 40.436 40.800 -0.272 0.000 0.990 19 D HN 0.404 nan 8.370 nan 0.000 0.448 20 D N -0.385 119.934 120.400 -0.135 0.000 2.370 20 D HA -0.235 4.405 4.640 0.001 0.000 0.190 20 D C 1.655 177.909 176.300 -0.076 0.000 1.019 20 D CA 2.004 55.962 54.000 -0.068 0.000 0.869 20 D CB -0.669 40.123 40.800 -0.015 0.000 0.944 20 D HN 0.458 nan 8.370 nan 0.000 0.456 21 W N 0.831 122.005 121.300 -0.210 0.000 2.315 21 W HA -0.192 4.469 4.660 0.001 0.000 0.323 21 W C 2.193 178.544 176.519 -0.280 0.000 1.233 21 W CA 1.642 58.861 57.345 -0.210 0.000 1.267 21 W CB -0.623 28.720 29.460 -0.195 0.000 1.160 21 W HN 0.029 nan 8.180 nan 0.000 0.474 22 L N 0.425 121.565 121.223 -0.138 0.000 1.971 22 L HA -0.274 4.066 4.340 0.001 0.000 0.215 22 L C 2.175 178.686 176.870 -0.599 0.000 1.072 22 L CA 1.886 56.492 54.840 -0.390 0.000 0.758 22 L CB -1.202 40.553 42.059 -0.507 0.000 0.889 22 L HN -0.120 nan 8.230 nan 0.000 0.433 23 K N 0.221 120.362 120.400 -0.431 0.000 2.611 23 K HA -0.042 4.279 4.320 0.001 0.000 0.193 23 K C 0.643 177.078 176.600 -0.274 0.000 1.026 23 K CA -0.073 56.028 56.287 -0.310 0.000 1.063 23 K CB -0.215 32.259 32.500 -0.043 0.000 0.839 23 K HN 0.164 nan 8.250 nan 0.000 0.505 24 R N 1.716 121.963 120.500 -0.421 0.000 2.491 24 R HA -0.034 4.307 4.340 0.001 0.000 0.283 24 R C -0.691 175.437 176.300 -0.288 0.000 1.072 24 R CA -0.131 55.766 56.100 -0.339 0.000 1.048 24 R CB 0.441 30.453 30.300 -0.479 0.000 0.983 24 R HN -0.078 nan 8.270 nan 0.000 0.450 25 D N 3.325 123.656 120.400 -0.115 0.000 2.398 25 D HA 0.040 4.681 4.640 0.001 0.000 0.250 25 D C -0.055 176.217 176.300 -0.046 0.000 1.287 25 D CA 0.217 54.212 54.000 -0.009 0.000 0.992 25 D CB 0.348 41.169 40.800 0.035 0.000 1.071 25 D HN 0.356 nan 8.370 nan 0.000 0.514 26 R N 1.869 122.325 120.500 -0.073 0.000 2.601 26 R HA 0.298 4.638 4.340 0.001 0.000 0.220 26 R C 0.845 177.198 176.300 0.089 0.000 1.329 26 R CA -0.851 55.223 56.100 -0.043 0.000 1.043 26 R CB -0.036 30.179 30.300 -0.140 0.000 1.807 26 R HN 0.305 nan 8.270 nan 0.000 0.537 27 F N 0.536 120.454 119.950 -0.053 0.000 2.187 27 F HA 0.088 4.616 4.527 0.001 0.000 0.295 27 F C 0.612 176.420 175.800 0.013 0.000 1.091 27 F CA 0.809 58.798 58.000 -0.018 0.000 1.308 27 F CB 0.533 39.517 39.000 -0.027 0.000 1.030 27 F HN -0.039 nan 8.300 nan 0.000 0.487 28 V N 2.431 122.356 119.914 0.018 0.000 2.250 28 V HA 0.117 4.238 4.120 0.001 0.000 0.268 28 V C -0.520 175.602 176.094 0.046 0.000 1.043 28 V CA -1.001 61.283 62.300 -0.026 0.000 0.814 28 V CB -0.175 31.639 31.823 -0.015 0.000 1.072 28 V HN 0.152 nan 8.190 nan 0.000 0.451 29 F N 4.523 124.439 119.950 -0.056 0.000 2.548 29 F HA -0.014 4.513 4.527 0.001 0.000 0.403 29 F C 1.119 176.948 175.800 0.049 0.000 1.004 29 F CA 0.724 58.698 58.000 -0.043 0.000 1.177 29 F CB 0.741 39.712 39.000 -0.049 0.000 0.974 29 F HN 0.297 nan 8.300 nan 0.000 0.541 30 V N 5.702 125.317 119.914 -0.498 0.000 2.403 30 V HA 0.383 4.504 4.120 0.001 0.000 0.228 30 V C 1.350 177.320 176.094 -0.207 0.000 1.082 30 V CA 0.844 63.046 62.300 -0.163 0.000 1.073 30 V CB -1.258 30.408 31.823 -0.262 0.000 0.696 30 V HN 1.324 nan 8.190 nan 0.000 0.485 31 G N -1.851 106.611 108.800 -0.563 0.000 2.746 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.685 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.685 31 G C -0.181 174.753 174.900 0.057 0.000 1.350 31 G CA 0.140 45.125 45.100 -0.191 0.000 0.837 31 G HN 0.336 nan 8.290 nan 0.000 0.564 32 W N 0.795 122.152 121.300 0.095 0.000 2.335 32 W HA -0.082 4.578 4.660 0.000 0.000 0.311 32 W C 3.188 179.778 176.519 0.118 0.000 1.213 32 W CA 2.845 60.248 57.345 0.098 0.000 1.274 32 W CB -0.468 29.047 29.460 0.092 0.000 1.148 32 W HN 1.068 nan 8.180 nan 0.000 0.498 33 S N 0.072 115.997 115.700 0.376 0.000 2.380 33 S HA -0.235 4.236 4.470 0.001 0.000 0.229 33 S C 2.060 176.765 174.600 0.176 0.000 1.043 33 S CA 1.620 59.959 58.200 0.232 0.000 1.038 33 S CB -1.598 61.697 63.200 0.158 0.000 0.872 33 S HN 0.322 nan 8.310 nan 0.000 0.456 34 G N 1.940 110.863 108.800 0.206 0.000 2.475 34 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 34 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 34 G C 1.367 176.462 174.900 0.326 0.000 1.125 34 G CA 1.035 46.299 45.100 0.273 0.000 0.755 34 G HN 0.645 nan 8.290 nan 0.000 0.565 35 I N -0.426 120.305 120.570 0.268 0.000 2.530 35 I HA -0.111 4.059 4.170 0.001 0.000 0.257 35 I C 2.358 178.586 176.117 0.186 0.000 1.179 35 I CA 0.521 61.960 61.300 0.232 0.000 1.440 35 I CB -0.081 38.070 38.000 0.252 0.000 1.087 35 I HN 0.222 nan 8.210 nan 0.000 0.440 36 L N -0.484 120.836 121.223 0.163 0.000 2.433 36 L HA 0.101 4.441 4.340 0.001 0.000 0.200 36 L C 1.886 178.813 176.870 0.094 0.000 1.059 36 L CA 1.030 55.938 54.840 0.115 0.000 0.835 36 L CB -0.474 41.658 42.059 0.122 0.000 1.076 36 L HN 0.004 nan 8.230 nan 0.000 0.481 37 L N -0.121 121.124 121.223 0.036 0.000 1.933 37 L HA -0.211 4.129 4.340 0.001 0.000 0.220 37 L C 2.321 179.156 176.870 -0.057 0.000 1.078 37 L CA 2.333 57.123 54.840 -0.083 0.000 0.773 37 L CB -1.070 40.796 42.059 -0.321 0.000 0.890 37 L HN 0.248 nan 8.230 nan 0.000 0.434 38 F N -0.278 119.744 119.950 0.120 0.000 2.120 38 F HA -0.172 4.355 4.527 0.001 0.000 0.300 38 F C -0.152 175.733 175.800 0.141 0.000 1.095 38 F CA 1.943 60.011 58.000 0.114 0.000 1.249 38 F CB -2.549 36.492 39.000 0.068 0.000 0.995 38 F HN 0.244 nan 8.300 nan 0.000 0.480 39 P HA -0.139 nan 4.420 nan 0.000 0.214 39 P C 1.721 179.190 177.300 0.281 0.000 1.163 39 P CA 1.960 65.216 63.100 0.259 0.000 0.883 39 P CB -0.170 31.642 31.700 0.186 0.000 0.788 40 C N -0.221 119.201 119.300 0.202 0.000 2.491 40 C HA -0.024 4.436 4.460 0.001 0.000 0.283 40 C C 2.907 177.989 174.990 0.154 0.000 1.238 40 C CA 1.248 60.375 59.018 0.182 0.000 1.735 40 C CB -1.890 25.901 27.740 0.086 0.000 2.080 40 C HN 0.239 nan 8.230 nan 0.000 0.463 41 A N -0.494 122.390 122.820 0.107 0.000 1.985 41 A HA -0.331 3.989 4.320 0.001 0.000 0.223 41 A C 2.027 179.702 177.584 0.151 0.000 1.189 41 A CA 2.609 54.689 52.037 0.073 0.000 0.658 41 A CB -1.120 17.915 19.000 0.058 0.000 0.820 41 A HN 0.767 nan 8.150 nan 0.000 0.464 42 Y N -0.514 119.855 120.300 0.115 0.000 2.243 42 Y HA -0.029 4.522 4.550 0.001 0.000 0.293 42 Y C 1.915 177.891 175.900 0.126 0.000 1.124 42 Y CA 1.289 59.468 58.100 0.132 0.000 1.159 42 Y CB -0.199 38.362 38.460 0.169 0.000 1.008 42 Y HN 0.184 nan 8.280 nan 0.000 0.527 43 L N 0.305 121.631 121.223 0.172 0.000 2.046 43 L HA -0.139 4.201 4.340 0.001 0.000 0.208 43 L C 2.669 179.526 176.870 -0.022 0.000 1.077 43 L CA 1.838 56.724 54.840 0.077 0.000 0.747 43 L CB -1.933 40.172 42.059 0.077 0.000 0.896 43 L HN 0.361 nan 8.230 nan 0.000 0.432 44 A N -0.598 122.165 122.820 -0.095 0.000 1.845 44 A HA -0.222 4.099 4.320 0.001 0.000 0.215 44 A C 2.283 179.806 177.584 -0.103 0.000 1.195 44 A CA 1.824 53.755 52.037 -0.175 0.000 0.616 44 A CB -1.027 17.833 19.000 -0.233 0.000 0.832 44 A HN 0.332 nan 8.150 nan 0.000 0.443 45 L N 0.238 121.413 121.223 -0.080 0.000 2.081 45 L HA -0.096 4.244 4.340 0.001 0.000 0.212 45 L C 2.354 179.241 176.870 0.028 0.000 1.080 45 L CA 2.423 57.254 54.840 -0.015 0.000 0.754 45 L CB -1.019 41.042 42.059 0.003 0.000 0.893 45 L HN 0.336 nan 8.230 nan 0.000 0.433 46 G N -1.294 107.444 108.800 -0.104 0.000 2.404 46 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 46 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 46 G C 1.533 176.447 174.900 0.024 0.000 1.174 46 G CA 0.518 45.540 45.100 -0.130 0.000 0.780 46 G HN 0.585 nan 8.290 nan 0.000 0.537 47 G N -0.198 108.674 108.800 0.119 0.000 2.442 47 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 47 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 47 G C 1.542 176.495 174.900 0.088 0.000 1.141 47 G CA 1.027 46.214 45.100 0.145 0.000 0.763 47 G HN 0.442 nan 8.290 nan 0.000 0.554 48 W N 1.240 122.484 121.300 -0.094 0.000 2.352 48 W HA 0.008 4.669 4.660 0.001 0.000 0.322 48 W C 2.429 178.917 176.519 -0.051 0.000 1.208 48 W CA 1.358 58.636 57.345 -0.113 0.000 1.286 48 W CB -0.725 28.636 29.460 -0.166 0.000 1.167 48 W HN 0.122 nan 8.180 nan 0.000 0.469 49 L N 0.249 121.459 121.223 -0.021 0.000 2.189 49 L HA -0.308 4.032 4.340 0.001 0.000 0.214 49 L C 2.302 179.069 176.870 -0.173 0.000 1.097 49 L CA 1.842 56.577 54.840 -0.174 0.000 0.764 49 L CB -1.237 40.839 42.059 0.029 0.000 0.900 49 L HN 0.044 nan 8.230 nan 0.000 0.436 50 T N -0.738 113.778 114.554 -0.064 0.000 2.668 50 T HA -0.086 4.264 4.350 0.001 0.000 0.258 50 T C 1.891 176.574 174.700 -0.029 0.000 1.051 50 T CA 1.226 63.355 62.100 0.049 0.000 1.155 50 T CB -0.744 68.196 68.868 0.121 0.000 0.864 50 T HN 0.504 nan 8.240 nan 0.000 0.413 51 G N 1.459 110.203 108.800 -0.092 0.000 2.469 51 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 51 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 51 G C 1.699 176.421 174.900 -0.297 0.000 1.150 51 G CA 1.711 46.728 45.100 -0.138 0.000 0.763 51 G HN 0.490 nan 8.290 nan 0.000 0.561 52 T N 0.339 114.578 114.554 -0.526 0.000 2.721 52 T HA -0.208 4.142 4.350 0.001 0.000 0.268 52 T C 2.571 176.773 174.700 -0.830 0.000 1.038 52 T CA 2.356 63.993 62.100 -0.771 0.000 1.145 52 T CB -0.432 67.804 68.868 -1.055 0.000 0.858 52 T HN 0.634 nan 8.240 nan 0.000 0.459 53 T N -1.566 112.664 114.554 -0.540 0.000 3.000 53 T HA 0.244 4.594 4.350 0.001 0.000 0.248 53 T C 1.337 175.707 174.700 -0.550 0.000 1.034 53 T CA -0.109 61.712 62.100 -0.465 0.000 1.060 53 T CB -0.066 68.513 68.868 -0.482 0.000 0.983 53 T HN 0.271 nan 8.240 nan 0.000 0.482 54 F N 1.416 121.330 119.950 -0.060 0.000 2.549 54 F HA 0.509 5.036 4.527 0.001 0.000 0.275 54 F C 0.856 176.635 175.800 -0.036 0.000 0.990 54 F CA -0.853 57.133 58.000 -0.023 0.000 1.274 54 F CB -0.003 39.005 39.000 0.013 0.000 1.064 54 F HN -0.089 nan 8.300 nan 0.000 0.715 55 V N 0.763 120.752 119.914 0.125 0.000 2.732 55 V HA 0.310 4.430 4.120 0.001 0.000 0.297 55 V C 0.489 176.582 176.094 -0.001 0.000 1.060 55 V CA -0.378 61.950 62.300 0.047 0.000 1.038 55 V CB 1.203 33.017 31.823 -0.015 0.000 1.003 55 V HN 0.183 nan 8.190 nan 0.000 0.481 56 T N 1.801 116.371 114.554 0.027 0.000 2.936 56 T HA 0.358 4.709 4.350 0.001 0.000 0.282 56 T C 0.578 175.295 174.700 0.028 0.000 1.003 56 T CA -0.358 61.753 62.100 0.018 0.000 1.005 56 T CB 1.495 70.384 68.868 0.036 0.000 1.097 56 T HN 0.689 nan 8.240 nan 0.000 0.532 57 S N 1.528 117.245 115.700 0.029 0.000 2.741 57 S HA 0.157 4.627 4.470 0.001 0.000 0.247 57 S C 0.889 175.553 174.600 0.106 0.000 1.050 57 S CA -0.790 57.417 58.200 0.012 0.000 1.025 57 S CB -0.061 63.072 63.200 -0.111 0.000 0.897 57 S HN 0.754 nan 8.310 nan 0.000 0.508 58 W N 1.122 122.310 121.300 -0.187 0.000 2.380 58 W HA -0.177 4.484 4.660 0.001 0.000 0.317 58 W C 0.657 176.974 176.519 -0.337 0.000 1.196 58 W CA 1.000 58.150 57.345 -0.325 0.000 1.307 58 W CB -0.212 28.898 29.460 -0.582 0.000 1.157 58 W HN 0.419 nan 8.180 nan 0.000 0.483 59 Y N 0.106 120.476 120.300 0.117 0.000 2.639 59 Y HA -0.115 4.435 4.550 0.001 0.000 0.297 59 Y C 2.652 178.534 175.900 -0.030 0.000 1.151 59 Y CA 1.588 59.673 58.100 -0.026 0.000 1.335 59 Y CB -1.110 37.373 38.460 0.038 0.000 0.994 59 Y HN -0.136 nan 8.280 nan 0.000 0.548 60 T N -2.282 112.335 114.554 0.104 0.000 3.071 60 T HA 0.067 4.417 4.350 0.001 0.000 0.239 60 T C 1.112 176.023 174.700 0.351 0.000 0.997 60 T CA 0.773 62.991 62.100 0.197 0.000 1.134 60 T CB 0.061 69.046 68.868 0.195 0.000 0.928 60 T HN 0.444 nan 8.240 nan 0.000 0.453 61 H N -0.972 118.113 119.070 0.025 0.000 3.078 61 H HA 0.337 4.893 4.556 0.001 0.000 0.263 61 H C 1.119 176.427 175.328 -0.034 0.000 1.177 61 H CA -0.048 56.046 56.048 0.075 0.000 1.128 61 H CB 0.881 30.714 29.762 0.118 0.000 1.623 61 H HN 0.486 nan 8.280 nan 0.000 0.592 62 G N 2.080 110.828 108.800 -0.085 0.000 2.295 62 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 62 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 62 G C -0.266 174.745 174.900 0.186 0.000 1.055 62 G CA 0.355 45.242 45.100 -0.355 0.000 0.922 62 G HN 0.259 nan 8.290 nan 0.000 0.503 63 L N -0.769 120.653 121.223 0.332 0.000 2.422 63 L HA 0.766 5.107 4.340 0.001 0.000 0.264 63 L C 0.528 177.523 176.870 0.208 0.000 0.984 63 L CA -0.928 54.080 54.840 0.279 0.000 0.819 63 L CB 2.198 44.350 42.059 0.154 0.000 1.330 63 L HN 0.304 nan 8.230 nan 0.000 0.410 64 A N 1.076 123.962 122.820 0.110 0.000 2.366 64 A HA 0.532 4.853 4.320 0.001 0.000 0.272 64 A C 0.547 178.118 177.584 -0.021 0.000 1.135 64 A CA 0.098 52.134 52.037 -0.001 0.000 0.804 64 A CB 0.427 19.398 19.000 -0.048 0.000 1.064 64 A HN 0.810 nan 8.150 nan 0.000 0.499 65 S N 0.224 115.888 115.700 -0.062 0.000 3.009 65 S HA 0.375 4.846 4.470 0.001 0.000 0.254 65 S C 0.107 174.588 174.600 -0.198 0.000 1.004 65 S CA 0.326 58.459 58.200 -0.111 0.000 1.119 65 S CB -0.689 62.448 63.200 -0.105 0.000 1.075 65 S HN 1.539 nan 8.310 nan 0.000 0.618 66 S N -0.120 115.463 115.700 -0.196 0.000 2.627 66 S HA 0.671 5.141 4.470 0.001 0.000 0.283 66 S C 0.164 174.619 174.600 -0.242 0.000 1.127 66 S CA -0.700 57.314 58.200 -0.309 0.000 0.863 66 S CB 0.425 63.505 63.200 -0.200 0.000 1.121 66 S HN -0.003 nan 8.310 nan 0.000 0.479 67 Y N 0.555 120.765 120.300 -0.151 0.000 2.114 67 Y HA -0.071 4.480 4.550 0.001 0.000 0.282 67 Y C 2.347 178.191 175.900 -0.094 0.000 1.165 67 Y CA 1.239 59.262 58.100 -0.128 0.000 1.148 67 Y CB -0.829 37.522 38.460 -0.180 0.000 0.972 67 Y HN 0.627 nan 8.280 nan 0.000 0.504 68 L N 0.499 121.749 121.223 0.045 0.000 2.197 68 L HA -0.235 4.105 4.340 0.001 0.000 0.215 68 L C 1.710 178.600 176.870 0.034 0.000 1.095 68 L CA 1.881 56.760 54.840 0.064 0.000 0.764 68 L CB -0.486 41.654 42.059 0.135 0.000 0.897 68 L HN 0.293 nan 8.230 nan 0.000 0.436 69 E N -1.947 118.252 120.200 -0.002 0.000 2.415 69 E HA 0.239 4.589 4.350 0.001 0.000 0.197 69 E C 1.363 177.951 176.600 -0.021 0.000 1.007 69 E CA 0.556 56.937 56.400 -0.032 0.000 0.890 69 E CB 0.311 29.970 29.700 -0.068 0.000 0.891 69 E HN 0.529 nan 8.360 nan 0.000 0.496 70 G N 0.697 109.504 108.800 0.011 0.000 2.227 70 G HA2 -0.186 3.774 3.960 0.001 0.000 0.168 70 G HA3 -0.186 3.774 3.960 0.001 0.000 0.168 70 G C 0.246 175.174 174.900 0.047 0.000 1.006 70 G CA -0.449 44.667 45.100 0.028 0.000 0.684 70 G HN 0.227 nan 8.290 nan 0.000 0.489 71 C N 1.798 121.118 119.300 0.033 0.000 2.605 71 C HA 0.618 5.078 4.460 0.001 0.000 0.404 71 C C 0.932 176.016 174.990 0.156 0.000 1.284 71 C CA 0.154 59.191 59.018 0.031 0.000 2.199 71 C CB 0.047 27.739 27.740 -0.079 0.000 2.647 71 C HN 0.813 nan 8.230 nan 0.000 0.604 72 N N 0.271 119.063 118.700 0.153 0.000 2.485 72 N HA 0.322 5.062 4.740 0.001 0.000 0.280 72 N C 0.400 176.095 175.510 0.308 0.000 1.205 72 N CA -0.847 52.359 53.050 0.260 0.000 0.959 72 N CB 0.127 38.720 38.487 0.177 0.000 1.206 72 N HN 0.518 nan 8.380 nan 0.000 0.545 73 F N -0.003 120.117 119.950 0.284 0.000 2.257 73 F HA -0.136 4.391 4.527 0.001 0.000 0.302 73 F C 0.979 176.874 175.800 0.159 0.000 1.056 73 F CA 1.503 59.654 58.000 0.253 0.000 1.353 73 F CB -0.145 38.969 39.000 0.191 0.000 1.064 73 F HN 0.490 nan 8.300 nan 0.000 0.520 74 L N -0.876 120.289 121.223 -0.096 0.000 2.168 74 L HA -0.056 4.285 4.340 0.001 0.000 0.203 74 L C 2.499 179.288 176.870 -0.135 0.000 1.078 74 L CA 1.354 56.084 54.840 -0.184 0.000 0.780 74 L CB -0.919 41.163 42.059 0.040 0.000 0.939 74 L HN 0.227 nan 8.230 nan 0.000 0.451 75 T N -2.100 112.425 114.554 -0.048 0.000 3.088 75 T HA 0.079 4.429 4.350 0.001 0.000 0.259 75 T C 0.752 175.394 174.700 -0.096 0.000 1.122 75 T CA 0.128 62.204 62.100 -0.040 0.000 1.095 75 T CB -0.772 68.103 68.868 0.011 0.000 0.930 75 T HN 0.077 nan 8.240 nan 0.000 0.508 76 V N -0.295 119.521 119.914 -0.165 0.000 3.133 76 V HA 0.827 4.948 4.120 0.001 0.000 0.305 76 V C 0.070 176.042 176.094 -0.203 0.000 1.084 76 V CA -0.836 61.299 62.300 -0.274 0.000 1.089 76 V CB 0.306 31.791 31.823 -0.563 0.000 1.073 76 V HN 0.827 nan 8.190 nan 0.000 0.477 77 A N 2.012 124.710 122.820 -0.203 0.000 2.550 77 A HA 0.587 4.908 4.320 0.001 0.000 0.295 77 A C -1.144 176.416 177.584 -0.040 0.000 1.001 77 A CA -0.235 51.772 52.037 -0.049 0.000 0.660 77 A CB 0.901 19.902 19.000 0.002 0.000 1.308 77 A HN 1.501 nan 8.150 nan 0.000 0.426 78 V N 2.661 122.659 119.914 0.140 0.000 2.288 78 V HA 0.389 4.510 4.120 0.001 0.000 0.266 78 V C 0.514 176.742 176.094 0.223 0.000 1.048 78 V CA -0.182 62.219 62.300 0.170 0.000 0.842 78 V CB 0.429 32.443 31.823 0.318 0.000 1.064 78 V HN 0.813 nan 8.190 nan 0.000 0.472 79 S N 3.304 118.999 115.700 -0.008 0.000 2.585 79 S HA 0.285 4.756 4.470 0.001 0.000 0.273 79 S C 0.896 175.387 174.600 -0.182 0.000 1.339 79 S CA -0.465 57.601 58.200 -0.223 0.000 1.028 79 S CB 0.918 63.761 63.200 -0.595 0.000 0.906 79 S HN 0.905 nan 8.310 nan 0.000 0.528 80 T N 0.928 115.258 114.554 -0.373 0.000 2.734 80 T HA 0.267 4.618 4.350 0.001 0.000 0.314 80 T C -2.664 171.968 174.700 -0.114 0.000 1.057 80 T CA -1.205 60.563 62.100 -0.552 0.000 1.047 80 T CB -0.524 67.888 68.868 -0.761 0.000 0.991 80 T HN 0.245 nan 8.240 nan 0.000 0.540 81 P HA 0.442 nan 4.420 nan 0.000 0.277 81 P C -0.322 177.045 177.300 0.112 0.000 1.271 81 P CA -0.597 62.526 63.100 0.038 0.000 0.795 81 P CB 0.114 31.845 31.700 0.052 0.000 1.101 82 A N 0.943 123.788 122.820 0.042 0.000 2.455 82 A HA -0.023 4.298 4.320 0.001 0.000 0.244 82 A C 1.388 178.803 177.584 -0.281 0.000 1.099 82 A CA 0.381 52.356 52.037 -0.104 0.000 0.786 82 A CB -0.800 18.128 19.000 -0.120 0.000 1.051 82 A HN 0.628 nan 8.150 nan 0.000 0.508 83 N N -0.826 117.483 118.700 -0.651 0.000 2.446 83 N HA -0.077 4.663 4.740 0.001 0.000 0.179 83 N C 1.569 176.819 175.510 -0.433 0.000 1.054 83 N CA 1.407 54.000 53.050 -0.762 0.000 0.905 83 N CB -0.033 37.561 38.487 -1.489 0.000 0.973 83 N HN 0.530 nan 8.380 nan 0.000 0.448 84 S N 0.313 115.822 115.700 -0.318 0.000 2.368 84 S HA -0.116 4.354 4.470 0.001 0.000 0.225 84 S C 1.800 176.324 174.600 -0.126 0.000 1.030 84 S CA 0.892 58.979 58.200 -0.188 0.000 0.999 84 S CB -0.223 62.895 63.200 -0.138 0.000 0.844 84 S HN 0.321 nan 8.310 nan 0.000 0.459 85 M N 1.300 120.839 119.600 -0.103 0.000 2.202 85 M HA 0.048 4.528 4.480 0.001 0.000 0.262 85 M C 1.916 178.192 176.300 -0.040 0.000 1.063 85 M CA 1.372 56.656 55.300 -0.026 0.000 1.097 85 M CB -2.294 30.328 32.600 0.037 0.000 1.382 85 M HN 0.522 nan 8.290 nan 0.000 0.413 86 G N 0.062 108.775 108.800 -0.145 0.000 2.527 86 G HA2 -0.317 3.644 3.960 0.001 0.000 0.268 86 G HA3 -0.317 3.644 3.960 0.001 0.000 0.268 86 G C 0.155 174.824 174.900 -0.385 0.000 1.175 86 G CA 0.554 45.529 45.100 -0.207 0.000 0.962 86 G HN 0.583 nan 8.290 nan 0.000 0.560 87 H N 0.963 119.836 119.070 -0.329 0.000 2.524 87 H HA 0.529 5.085 4.556 0.001 0.000 0.280 87 H C 1.638 176.999 175.328 0.055 0.000 1.018 87 H CA 0.728 56.396 56.048 -0.633 0.000 1.165 87 H CB 0.088 29.499 29.762 -0.585 0.000 1.411 87 H HN 0.615 nan 8.280 nan 0.000 0.569 88 S N 0.582 116.446 115.700 0.273 0.000 2.573 88 S HA -0.086 4.385 4.470 0.001 0.000 0.297 88 S C 1.394 176.324 174.600 0.550 0.000 1.280 88 S CA -0.297 58.108 58.200 0.342 0.000 1.061 88 S CB 0.353 63.683 63.200 0.217 0.000 0.812 88 S HN 0.478 nan 8.310 nan 0.000 0.500 89 L N 4.555 126.011 121.223 0.388 0.000 2.376 89 L HA 0.171 4.512 4.340 0.001 0.000 0.219 89 L C 1.110 178.103 176.870 0.204 0.000 1.133 89 L CA 0.197 55.225 54.840 0.314 0.000 0.816 89 L CB -0.566 41.630 42.059 0.227 0.000 0.933 89 L HN 0.749 nan 8.230 nan 0.000 0.449 90 L N 1.340 122.679 121.223 0.193 0.000 3.826 90 L HA -0.226 4.115 4.340 0.001 0.000 0.566 90 L C -0.765 176.235 176.870 0.217 0.000 1.217 90 L CA -0.270 54.675 54.840 0.176 0.000 0.823 90 L CB -0.884 41.265 42.059 0.151 0.000 1.381 90 L HN 0.104 nan 8.230 nan 0.000 0.825 91 L N 0.812 122.033 121.223 -0.003 0.000 2.395 91 L HA 0.080 4.420 4.340 0.001 0.000 0.269 91 L C 1.148 177.770 176.870 -0.414 0.000 1.133 91 L CA 0.360 54.983 54.840 -0.361 0.000 0.812 91 L CB 0.871 42.353 42.059 -0.961 0.000 1.125 91 L HN 0.366 nan 8.230 nan 0.000 0.452 92 L N 2.687 123.492 121.223 -0.696 0.000 2.089 92 L HA -0.182 4.158 4.340 0.001 0.000 0.213 92 L C 1.370 178.021 176.870 -0.365 0.000 1.079 92 L CA 1.897 56.132 54.840 -1.009 0.000 0.758 92 L CB -0.396 41.040 42.059 -1.039 0.000 0.891 92 L HN 0.848 nan 8.230 nan 0.000 0.433 93 W N -0.942 120.289 121.300 -0.115 0.000 3.223 93 W HA 0.635 5.296 4.660 0.001 0.000 0.389 93 W C 0.671 177.204 176.519 0.022 0.000 1.118 93 W CA -0.657 56.663 57.345 -0.042 0.000 1.902 93 W CB -1.422 28.018 29.460 -0.033 0.000 1.094 93 W HN 0.064 nan 8.180 nan 0.000 0.666 94 G N 1.293 109.990 108.800 -0.173 0.000 2.547 94 G HA2 0.320 4.281 3.960 0.001 0.000 0.291 94 G HA3 0.320 4.281 3.960 0.001 0.000 0.291 94 G C -1.610 173.323 174.900 0.055 0.000 1.211 94 G CA -1.301 43.779 45.100 -0.034 0.000 0.950 94 G HN -0.193 nan 8.290 nan 0.000 0.504 95 P HA -0.150 nan 4.420 nan 0.000 0.218 95 P C 1.118 178.454 177.300 0.060 0.000 1.147 95 P CA 1.332 64.473 63.100 0.068 0.000 0.827 95 P CB 0.338 32.077 31.700 0.064 0.000 0.778 96 E N -0.575 119.664 120.200 0.066 0.000 2.011 96 E HA -0.002 4.348 4.350 0.001 0.000 0.191 96 E C 2.213 178.860 176.600 0.077 0.000 0.980 96 E CA 1.381 57.823 56.400 0.070 0.000 0.814 96 E CB -1.398 28.354 29.700 0.087 0.000 0.775 96 E HN 0.059 nan 8.360 nan 0.000 0.454 97 A N 0.276 123.162 122.820 0.110 0.000 1.929 97 A HA -0.144 4.176 4.320 0.001 0.000 0.216 97 A C 0.430 178.058 177.584 0.072 0.000 1.176 97 A CA 1.043 53.150 52.037 0.117 0.000 0.628 97 A CB -0.411 18.703 19.000 0.190 0.000 0.816 97 A HN 0.304 nan 8.150 nan 0.000 0.444 98 Q N -2.647 117.193 119.800 0.067 0.000 2.464 98 Q HA -0.221 4.119 4.340 0.001 0.000 0.304 98 Q C 0.869 176.916 176.000 0.078 0.000 1.401 98 Q CA 0.424 56.272 55.803 0.075 0.000 0.806 98 Q CB -2.158 26.616 28.738 0.061 0.000 1.134 98 Q HN 1.706 nan 8.270 nan 0.000 0.411 99 G N -0.087 108.766 108.800 0.087 0.000 2.412 99 G HA2 -0.392 3.568 3.960 0.001 0.000 0.252 99 G HA3 -0.392 3.568 3.960 0.001 0.000 0.252 99 G C 0.070 174.997 174.900 0.045 0.000 1.038 99 G CA 0.404 45.555 45.100 0.086 0.000 0.628 99 G HN 0.615 nan 8.290 nan 0.000 0.531 100 D N -0.232 120.199 120.400 0.053 0.000 2.443 100 D HA 0.272 4.913 4.640 0.001 0.000 0.239 100 D C 1.041 177.407 176.300 0.110 0.000 1.136 100 D CA -0.076 53.971 54.000 0.078 0.000 0.879 100 D CB 0.506 41.346 40.800 0.068 0.000 1.195 100 D HN 0.079 nan 8.370 nan 0.000 0.443 101 F N 2.608 122.559 119.950 0.001 0.000 2.188 101 F HA -0.059 4.469 4.527 0.001 0.000 0.289 101 F C 2.322 178.220 175.800 0.164 0.000 1.082 101 F CA 0.910 58.935 58.000 0.042 0.000 1.282 101 F CB -0.440 38.559 39.000 -0.002 0.000 1.060 101 F HN 0.362 nan 8.300 nan 0.000 0.493 102 T N 1.556 116.188 114.554 0.130 0.000 2.665 102 T HA -0.189 4.161 4.350 0.001 0.000 0.268 102 T C 2.110 176.791 174.700 -0.031 0.000 1.035 102 T CA 1.486 63.593 62.100 0.012 0.000 1.151 102 T CB -0.196 68.724 68.868 0.086 0.000 0.862 102 T HN 0.074 nan 8.240 nan 0.000 0.438 103 R N -0.103 120.407 120.500 0.017 0.000 2.080 103 R HA -0.099 4.242 4.340 0.001 0.000 0.236 103 R C 2.022 178.354 176.300 0.054 0.000 1.137 103 R CA 1.356 57.465 56.100 0.013 0.000 0.943 103 R CB -1.220 29.098 30.300 0.031 0.000 0.846 103 R HN 0.512 nan 8.270 nan 0.000 0.431 104 W N 1.218 122.423 121.300 -0.159 0.000 2.302 104 W HA -0.310 4.350 4.660 0.001 0.000 0.320 104 W C 2.381 178.768 176.519 -0.219 0.000 1.241 104 W CA 1.441 58.677 57.345 -0.182 0.000 1.264 104 W CB -0.832 28.483 29.460 -0.243 0.000 1.154 104 W HN 0.090 nan 8.180 nan 0.000 0.483 105 C N -0.340 118.858 119.300 -0.171 0.000 2.413 105 C HA -0.247 4.213 4.460 0.001 0.000 0.276 105 C C 2.532 177.440 174.990 -0.137 0.000 1.236 105 C CA 1.666 60.508 59.018 -0.294 0.000 1.735 105 C CB -1.416 26.138 27.740 -0.310 0.000 2.031 105 C HN 0.447 nan 8.230 nan 0.000 0.474 106 Q N 0.018 119.798 119.800 -0.033 0.000 2.364 106 Q HA 0.035 4.376 4.340 0.001 0.000 0.207 106 Q C 1.442 177.489 176.000 0.078 0.000 0.970 106 Q CA 0.801 56.659 55.803 0.091 0.000 0.888 106 Q CB -0.083 28.699 28.738 0.074 0.000 0.951 106 Q HN 0.695 nan 8.270 nan 0.000 0.469 107 L N -0.778 120.444 121.223 -0.003 0.000 2.700 107 L HA 0.291 4.631 4.340 0.001 0.000 0.234 107 L C 0.701 177.547 176.870 -0.041 0.000 1.156 107 L CA -0.020 54.823 54.840 0.004 0.000 0.946 107 L CB 0.053 42.121 42.059 0.015 0.000 1.216 107 L HN 0.250 nan 8.230 nan 0.000 0.493 108 G N 0.779 109.520 108.800 -0.098 0.000 2.272 108 G HA2 -0.258 3.702 3.960 0.001 0.000 0.280 108 G HA3 -0.258 3.702 3.960 0.001 0.000 0.280 108 G C 0.863 175.622 174.900 -0.236 0.000 1.067 108 G CA 0.229 45.259 45.100 -0.117 0.000 0.902 108 G HN 0.511 nan 8.290 nan 0.000 0.500 109 G N -0.556 107.879 108.800 -0.609 0.000 2.464 109 G HA2 0.092 4.053 3.960 0.001 0.000 0.217 109 G HA3 0.092 4.053 3.960 0.001 0.000 0.217 109 G C 1.696 175.953 174.900 -1.072 0.000 1.138 109 G CA 0.860 45.300 45.100 -1.100 0.000 0.793 109 G HN 0.621 nan 8.290 nan 0.000 0.539 110 L N -0.995 119.665 121.223 -0.937 0.000 2.353 110 L HA -0.009 4.332 4.340 0.001 0.000 0.220 110 L C 2.393 179.192 176.870 -0.118 0.000 1.133 110 L CA 0.485 54.994 54.840 -0.552 0.000 0.798 110 L CB -0.134 41.693 42.059 -0.386 0.000 0.922 110 L HN 0.480 nan 8.230 nan 0.000 0.445 111 W N 0.787 121.981 121.300 -0.177 0.000 2.444 111 W HA -0.187 4.473 4.660 0.001 0.000 0.308 111 W C 2.768 179.281 176.519 -0.011 0.000 1.183 111 W CA 1.931 59.279 57.345 0.005 0.000 1.340 111 W CB -0.318 29.126 29.460 -0.026 0.000 1.138 111 W HN 0.144 nan 8.180 nan 0.000 0.510 112 T N -1.427 113.144 114.554 0.028 0.000 2.929 112 T HA -0.250 4.101 4.350 0.001 0.000 0.271 112 T C 1.658 176.299 174.700 -0.100 0.000 1.085 112 T CA 1.236 63.225 62.100 -0.185 0.000 1.125 112 T CB -0.991 67.831 68.868 -0.076 0.000 0.874 112 T HN 0.190 nan 8.240 nan 0.000 0.494 113 F N 2.104 121.960 119.950 -0.156 0.000 2.039 113 F HA 0.128 4.655 4.527 0.001 0.000 0.294 113 F C 2.063 177.786 175.800 -0.128 0.000 1.130 113 F CA 0.836 58.806 58.000 -0.049 0.000 1.189 113 F CB -0.426 38.509 39.000 -0.109 0.000 0.983 113 F HN 0.035 nan 8.300 nan 0.000 0.471 114 I N 0.413 120.889 120.570 -0.155 0.000 2.163 114 I HA -0.348 3.823 4.170 0.001 0.000 0.243 114 I C 2.677 178.502 176.117 -0.488 0.000 1.085 114 I CA 1.203 62.258 61.300 -0.409 0.000 1.347 114 I CB -1.136 36.514 38.000 -0.584 0.000 1.044 114 I HN 0.318 nan 8.210 nan 0.000 0.408 115 A N 1.395 123.902 122.820 -0.522 0.000 1.842 115 A HA -0.218 4.102 4.320 0.001 0.000 0.217 115 A C 2.300 179.792 177.584 -0.152 0.000 1.206 115 A CA 1.699 53.506 52.037 -0.383 0.000 0.630 115 A CB -1.156 17.268 19.000 -0.959 0.000 0.839 115 A HN 0.371 nan 8.150 nan 0.000 0.447 116 L N -1.714 119.411 121.223 -0.163 0.000 2.079 116 L HA -0.258 4.082 4.340 0.001 0.000 0.210 116 L C 2.671 179.564 176.870 0.040 0.000 1.081 116 L CA 1.837 56.667 54.840 -0.017 0.000 0.752 116 L CB -0.685 41.411 42.059 0.061 0.000 0.896 116 L HN 0.530 nan 8.230 nan 0.000 0.433 117 H N -0.675 118.293 119.070 -0.170 0.000 2.276 117 H HA -0.074 4.482 4.556 0.001 0.000 0.301 117 H C 2.230 177.469 175.328 -0.148 0.000 1.073 117 H CA 1.538 57.484 56.048 -0.170 0.000 1.311 117 H CB -0.690 28.780 29.762 -0.486 0.000 1.379 117 H HN 0.247 nan 8.280 nan 0.000 0.494 118 G N 0.191 108.891 108.800 -0.168 0.000 2.475 118 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 118 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 118 G C 1.902 176.580 174.900 -0.371 0.000 1.125 118 G CA 1.126 46.027 45.100 -0.333 0.000 0.755 118 G HN 0.550 nan 8.290 nan 0.000 0.565 119 A N 0.517 123.194 122.820 -0.239 0.000 1.865 119 A HA 0.060 4.380 4.320 0.001 0.000 0.217 119 A C 2.164 179.609 177.584 -0.231 0.000 1.191 119 A CA 1.568 53.505 52.037 -0.166 0.000 0.623 119 A CB -0.608 18.368 19.000 -0.041 0.000 0.826 119 A HN 0.290 nan 8.150 nan 0.000 0.444 120 F N 0.411 120.319 119.950 -0.070 0.000 2.216 120 F HA -0.004 4.524 4.527 0.001 0.000 0.300 120 F C 2.620 178.397 175.800 -0.039 0.000 1.085 120 F CA 0.975 58.947 58.000 -0.045 0.000 1.326 120 F CB -0.820 38.128 39.000 -0.087 0.000 1.027 120 F HN 0.281 nan 8.300 nan 0.000 0.497 121 G N -0.151 108.689 108.800 0.066 0.000 2.432 121 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 121 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 121 G C 1.687 176.599 174.900 0.020 0.000 1.135 121 G CA 0.751 45.862 45.100 0.018 0.000 0.767 121 G HN 0.352 nan 8.290 nan 0.000 0.550 122 L N -0.124 121.078 121.223 -0.035 0.000 2.240 122 L HA 0.182 4.523 4.340 0.001 0.000 0.211 122 L C 2.674 179.670 176.870 0.211 0.000 1.106 122 L CA 0.145 55.032 54.840 0.079 0.000 0.793 122 L CB -0.157 41.853 42.059 -0.082 0.000 0.927 122 L HN 0.183 nan 8.230 nan 0.000 0.446 123 I N -0.253 120.396 120.570 0.131 0.000 2.193 123 I HA -0.159 4.012 4.170 0.001 0.000 0.240 123 I C 2.662 178.892 176.117 0.189 0.000 1.084 123 I CA 1.389 62.789 61.300 0.168 0.000 1.365 123 I CB -0.896 37.193 38.000 0.148 0.000 1.064 123 I HN 0.253 nan 8.210 nan 0.000 0.410 124 G N 0.832 109.732 108.800 0.167 0.000 2.491 124 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 124 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 124 G C 1.677 176.624 174.900 0.078 0.000 1.180 124 G CA 0.797 45.970 45.100 0.122 0.000 0.774 124 G HN 0.322 nan 8.290 nan 0.000 0.562 125 F N 0.709 120.613 119.950 -0.078 0.000 2.095 125 F HA -0.064 4.464 4.527 0.001 0.000 0.298 125 F C 2.712 178.383 175.800 -0.215 0.000 1.104 125 F CA 2.215 60.098 58.000 -0.194 0.000 1.232 125 F CB -0.054 38.779 39.000 -0.279 0.000 0.987 125 F HN 0.158 nan 8.300 nan 0.000 0.475 126 M N -0.304 119.381 119.600 0.141 0.000 2.159 126 M HA -0.192 4.288 4.480 0.001 0.000 0.263 126 M C 2.071 178.402 176.300 0.052 0.000 1.063 126 M CA 1.618 56.962 55.300 0.073 0.000 1.110 126 M CB -0.302 32.477 32.600 0.300 0.000 1.374 126 M HN 0.312 nan 8.290 nan 0.000 0.411 127 L N -0.158 121.155 121.223 0.149 0.000 2.012 127 L HA -0.266 4.075 4.340 0.001 0.000 0.210 127 L C 2.749 179.686 176.870 0.112 0.000 1.073 127 L CA 1.714 56.685 54.840 0.218 0.000 0.748 127 L CB -0.767 41.397 42.059 0.173 0.000 0.891 127 L HN 0.402 nan 8.230 nan 0.000 0.431 128 R N 0.336 120.803 120.500 -0.054 0.000 2.122 128 R HA -0.284 4.056 4.340 0.001 0.000 0.236 128 R C 2.206 178.378 176.300 -0.214 0.000 1.129 128 R CA 2.410 58.414 56.100 -0.160 0.000 0.925 128 R CB -0.484 29.577 30.300 -0.398 0.000 0.850 128 R HN 0.412 nan 8.270 nan 0.000 0.431 129 Q N -0.318 119.260 119.800 -0.369 0.000 2.082 129 Q HA -0.237 4.104 4.340 0.001 0.000 0.211 129 Q C 2.168 178.111 176.000 -0.095 0.000 1.002 129 Q CA 2.531 58.148 55.803 -0.311 0.000 0.868 129 Q CB -0.422 28.105 28.738 -0.352 0.000 0.931 129 Q HN 0.441 nan 8.270 nan 0.000 0.414 130 F N 0.700 120.598 119.950 -0.087 0.000 2.095 130 F HA -0.277 4.251 4.527 0.000 0.000 0.298 130 F C 2.607 178.391 175.800 -0.028 0.000 1.104 130 F CA 1.273 59.258 58.000 -0.025 0.000 1.232 130 F CB 0.028 39.036 39.000 0.013 0.000 0.987 130 F HN 0.236 nan 8.300 nan 0.000 0.475 131 E N 0.828 121.132 120.200 0.173 0.000 2.028 131 E HA -0.208 4.143 4.350 0.001 0.000 0.191 131 E C 2.222 178.826 176.600 0.007 0.000 0.988 131 E CA 1.349 57.816 56.400 0.112 0.000 0.799 131 E CB -0.204 29.598 29.700 0.170 0.000 0.755 131 E HN 0.411 nan 8.360 nan 0.000 0.447 132 I N 1.114 121.591 120.570 -0.154 0.000 2.286 132 I HA -0.256 3.914 4.170 0.001 0.000 0.248 132 I C 2.600 178.616 176.117 -0.170 0.000 1.115 132 I CA 0.862 61.957 61.300 -0.342 0.000 1.392 132 I CB -0.388 37.291 38.000 -0.535 0.000 1.065 132 I HN 0.230 nan 8.210 nan 0.000 0.418 133 A N 1.066 123.838 122.820 -0.080 0.000 1.859 133 A HA -0.315 4.005 4.320 0.001 0.000 0.217 133 A C 2.321 179.912 177.584 0.012 0.000 1.198 133 A CA 2.323 54.351 52.037 -0.016 0.000 0.629 133 A CB -0.698 18.339 19.000 0.061 0.000 0.830 133 A HN 0.302 nan 8.150 nan 0.000 0.446 134 R N 0.023 120.554 120.500 0.052 0.000 2.112 134 R HA -0.153 4.188 4.340 0.001 0.000 0.242 134 R C 1.999 178.317 176.300 0.030 0.000 1.137 134 R CA 2.180 58.311 56.100 0.052 0.000 0.944 134 R CB -0.983 29.355 30.300 0.064 0.000 0.857 134 R HN 0.548 nan 8.270 nan 0.000 0.435 135 L N -0.593 120.643 121.223 0.020 0.000 1.956 135 L HA -0.197 4.143 4.340 0.001 0.000 0.216 135 L C 2.290 179.159 176.870 -0.001 0.000 1.073 135 L CA 1.661 56.514 54.840 0.022 0.000 0.762 135 L CB -0.734 41.341 42.059 0.026 0.000 0.889 135 L HN 0.081 nan 8.230 nan 0.000 0.433 136 V N 0.276 120.168 119.914 -0.036 0.000 3.186 136 V HA -0.109 4.012 4.120 0.001 0.000 0.270 136 V C 1.542 177.627 176.094 -0.015 0.000 1.149 136 V CA 1.214 63.493 62.300 -0.035 0.000 1.160 136 V CB -1.217 30.566 31.823 -0.065 0.000 0.758 136 V HN 0.814 nan 8.190 nan 0.000 0.516 137 G N 0.064 108.863 108.800 -0.003 0.000 2.246 137 G HA2 -0.203 3.758 3.960 0.001 0.000 0.273 137 G HA3 -0.203 3.758 3.960 0.001 0.000 0.273 137 G C -0.058 174.843 174.900 0.002 0.000 1.055 137 G CA 0.469 45.573 45.100 0.006 0.000 0.851 137 G HN 0.568 nan 8.290 nan 0.000 0.500 138 V N -0.631 119.284 119.914 0.001 0.000 3.096 138 V HA 0.795 4.915 4.120 0.001 0.000 0.319 138 V C 0.921 177.026 176.094 0.019 0.000 1.103 138 V CA -1.306 60.991 62.300 -0.006 0.000 1.016 138 V CB 1.331 33.142 31.823 -0.021 0.000 1.090 138 V HN 0.479 nan 8.190 nan 0.000 0.449 139 R N 3.915 124.413 120.500 -0.002 0.000 2.594 139 R HA 0.293 4.633 4.340 0.001 0.000 0.272 139 R C -1.959 174.426 176.300 0.142 0.000 1.074 139 R CA -1.149 54.980 56.100 0.049 0.000 1.105 139 R CB 0.175 30.409 30.300 -0.111 0.000 1.008 139 R HN 0.581 nan 8.270 nan 0.000 0.472 140 P HA -0.043 nan 4.420 nan 0.000 0.249 140 P C -0.267 177.184 177.300 0.251 0.000 1.593 140 P CA 0.452 63.690 63.100 0.229 0.000 0.896 140 P CB -0.073 31.835 31.700 0.347 0.000 1.581 141 Y N -0.164 120.150 120.300 0.023 0.000 2.632 141 Y HA -0.053 4.497 4.550 0.001 0.000 0.301 141 Y C 2.413 178.330 175.900 0.029 0.000 1.172 141 Y CA -0.120 58.007 58.100 0.046 0.000 1.328 141 Y CB -0.282 38.228 38.460 0.084 0.000 1.016 141 Y HN 0.183 nan 8.280 nan 0.000 0.529 142 N N 0.578 119.355 118.700 0.128 0.000 2.415 142 N HA -0.076 4.665 4.740 0.001 0.000 0.176 142 N C 1.763 177.277 175.510 0.007 0.000 1.042 142 N CA 0.840 53.928 53.050 0.065 0.000 0.902 142 N CB 0.178 38.671 38.487 0.010 0.000 0.986 142 N HN 0.322 nan 8.380 nan 0.000 0.447 143 A N 1.480 124.219 122.820 -0.135 0.000 1.903 143 A HA 0.072 4.393 4.320 0.001 0.000 0.213 143 A C 2.143 179.646 177.584 -0.136 0.000 1.185 143 A CA 0.323 52.173 52.037 -0.313 0.000 0.628 143 A CB -0.308 18.047 19.000 -1.076 0.000 0.830 143 A HN 0.204 nan 8.150 nan 0.000 0.446 144 I N 0.516 121.023 120.570 -0.105 0.000 2.127 144 I HA -0.299 3.871 4.170 0.001 0.000 0.241 144 I C 2.983 179.155 176.117 0.092 0.000 1.075 144 I CA 1.657 62.951 61.300 -0.010 0.000 1.334 144 I CB -1.690 36.257 38.000 -0.088 0.000 1.040 144 I HN 0.360 nan 8.210 nan 0.000 0.405 145 A N 0.750 123.634 122.820 0.107 0.000 1.892 145 A HA -0.291 4.030 4.320 0.001 0.000 0.218 145 A C 2.213 179.901 177.584 0.173 0.000 1.188 145 A CA 1.697 53.819 52.037 0.143 0.000 0.631 145 A CB -1.345 17.741 19.000 0.144 0.000 0.822 145 A HN 0.401 nan 8.150 nan 0.000 0.447 146 F N 1.781 121.748 119.950 0.027 0.000 2.664 146 F HA -0.107 4.420 4.527 0.001 0.000 0.297 146 F C 2.461 178.281 175.800 0.033 0.000 1.164 146 F CA 1.047 59.059 58.000 0.019 0.000 1.472 146 F CB -0.149 38.872 39.000 0.036 0.000 1.108 146 F HN 0.350 nan 8.300 nan 0.000 0.596 147 S N -0.299 115.471 115.700 0.117 0.000 2.387 147 S HA -0.111 4.359 4.470 0.001 0.000 0.226 147 S C 2.418 176.976 174.600 -0.069 0.000 1.026 147 S CA 0.623 58.913 58.200 0.150 0.000 0.972 147 S CB -0.967 62.487 63.200 0.424 0.000 0.814 147 S HN 0.327 nan 8.310 nan 0.000 0.477 148 A N 3.418 126.209 122.820 -0.048 0.000 1.859 148 A HA -0.005 4.315 4.320 0.001 0.000 0.217 148 A C 0.207 177.502 177.584 -0.482 0.000 1.198 148 A CA 1.861 53.679 52.037 -0.365 0.000 0.629 148 A CB -1.974 16.953 19.000 -0.121 0.000 0.830 148 A HN 0.540 nan 8.150 nan 0.000 0.446 149 P HA -0.108 nan 4.420 nan 0.000 0.220 149 P C 1.330 178.339 177.300 -0.485 0.000 1.148 149 P CA 0.726 63.518 63.100 -0.513 0.000 0.803 149 P CB -0.051 31.228 31.700 -0.703 0.000 0.782 150 I N -0.043 120.203 120.570 -0.540 0.000 2.113 150 I HA -0.220 3.950 4.170 0.001 0.000 0.238 150 I C 2.273 178.251 176.117 -0.233 0.000 1.070 150 I CA 1.810 62.929 61.300 -0.301 0.000 1.332 150 I CB -1.894 36.001 38.000 -0.176 0.000 1.044 150 I HN -0.066 nan 8.210 nan 0.000 0.402 151 A N 0.998 123.560 122.820 -0.429 0.000 1.915 151 A HA -0.223 4.097 4.320 0.001 0.000 0.220 151 A C 2.564 179.945 177.584 -0.340 0.000 1.198 151 A CA 2.649 54.355 52.037 -0.553 0.000 0.647 151 A CB -1.197 17.003 19.000 -1.333 0.000 0.825 151 A HN 0.276 nan 8.150 nan 0.000 0.456 152 V N -1.379 118.350 119.914 -0.308 0.000 2.233 152 V HA -0.261 3.860 4.120 0.001 0.000 0.247 152 V C 2.265 178.351 176.094 -0.014 0.000 1.050 152 V CA 2.289 64.502 62.300 -0.145 0.000 1.010 152 V CB -1.057 30.695 31.823 -0.117 0.000 0.637 152 V HN 0.625 nan 8.190 nan 0.000 0.444 153 F N 0.791 120.674 119.950 -0.111 0.000 2.065 153 F HA -0.220 4.307 4.527 0.001 0.000 0.298 153 F C 2.244 178.081 175.800 0.061 0.000 1.112 153 F CA 2.023 60.015 58.000 -0.013 0.000 1.212 153 F CB -0.534 38.354 39.000 -0.188 0.000 0.975 153 F HN -0.042 nan 8.300 nan 0.000 0.476 154 V N 0.406 120.279 119.914 -0.068 0.000 2.255 154 V HA -0.351 3.769 4.120 0.001 0.000 0.247 154 V C 2.703 178.743 176.094 -0.089 0.000 1.051 154 V CA 2.283 64.521 62.300 -0.103 0.000 1.018 154 V CB -1.434 30.373 31.823 -0.026 0.000 0.641 154 V HN 0.597 nan 8.190 nan 0.000 0.445 155 S N -0.221 115.435 115.700 -0.073 0.000 2.368 155 S HA -0.137 4.334 4.470 0.001 0.000 0.224 155 S C 1.898 176.493 174.600 -0.008 0.000 1.029 155 S CA 1.695 59.876 58.200 -0.032 0.000 0.988 155 S CB -0.474 62.692 63.200 -0.057 0.000 0.838 155 S HN 0.319 nan 8.310 nan 0.000 0.462 156 V N 0.124 119.995 119.914 -0.071 0.000 2.379 156 V HA 0.125 4.245 4.120 0.001 0.000 0.243 156 V C 1.981 177.917 176.094 -0.262 0.000 1.035 156 V CA 1.390 63.588 62.300 -0.171 0.000 1.035 156 V CB -0.871 30.789 31.823 -0.272 0.000 0.673 156 V HN 0.498 nan 8.190 nan 0.000 0.457 157 F N -1.238 118.507 119.950 -0.340 0.000 2.776 157 F HA 0.299 4.826 4.527 0.001 0.000 0.300 157 F C 1.530 177.309 175.800 -0.035 0.000 1.116 157 F CA 0.576 58.392 58.000 -0.306 0.000 1.375 157 F CB 0.217 38.750 39.000 -0.779 0.000 1.109 157 F HN 0.039 nan 8.300 nan 0.000 0.585 158 L N -1.538 119.761 121.223 0.126 0.000 2.920 158 L HA 0.144 4.484 4.340 0.001 0.000 0.168 158 L C 2.015 179.039 176.870 0.256 0.000 1.141 158 L CA 0.079 55.094 54.840 0.292 0.000 0.859 158 L CB -0.454 41.681 42.059 0.127 0.000 1.398 158 L HN -0.175 nan 8.230 nan 0.000 0.517 159 I N -0.004 120.646 120.570 0.133 0.000 2.151 159 I HA -0.368 3.803 4.170 0.001 0.000 0.243 159 I C 2.599 178.779 176.117 0.106 0.000 1.080 159 I CA 1.957 63.316 61.300 0.097 0.000 1.339 159 I CB -0.496 37.539 38.000 0.060 0.000 1.039 159 I HN 0.294 nan 8.210 nan 0.000 0.409 160 Y N 3.397 123.713 120.300 0.028 0.000 2.006 160 Y HA -0.194 4.356 4.550 0.001 0.000 0.266 160 Y C -0.444 175.491 175.900 0.059 0.000 1.133 160 Y CA 1.902 60.021 58.100 0.032 0.000 1.098 160 Y CB -2.014 36.480 38.460 0.056 0.000 0.969 160 Y HN 0.051 nan 8.280 nan 0.000 0.482 161 P HA -0.210 nan 4.420 nan 0.000 0.220 161 P C 1.733 178.946 177.300 -0.145 0.000 1.144 161 P CA 1.752 64.740 63.100 -0.187 0.000 0.800 161 P CB -0.284 31.463 31.700 0.079 0.000 0.772 162 L N -1.106 120.089 121.223 -0.048 0.000 2.275 162 L HA -0.010 4.330 4.340 0.001 0.000 0.215 162 L C 2.577 179.395 176.870 -0.088 0.000 1.119 162 L CA 1.403 56.217 54.840 -0.043 0.000 0.790 162 L CB -0.945 41.080 42.059 -0.056 0.000 0.919 162 L HN 0.084 nan 8.230 nan 0.000 0.443 163 G N -1.789 106.942 108.800 -0.115 0.000 2.662 163 G HA2 0.001 3.961 3.960 0.001 0.000 0.212 163 G HA3 0.001 3.961 3.960 0.001 0.000 0.212 163 G C 0.989 175.807 174.900 -0.137 0.000 1.141 163 G CA -0.209 44.809 45.100 -0.136 0.000 0.797 163 G HN 0.133 nan 8.290 nan 0.000 0.531 164 Q N 0.626 120.319 119.800 -0.179 0.000 2.179 164 Q HA 0.215 4.556 4.340 0.001 0.000 0.174 164 Q C 2.113 178.119 176.000 0.009 0.000 1.044 164 Q CA 0.410 56.126 55.803 -0.145 0.000 1.105 164 Q CB 0.297 28.890 28.738 -0.242 0.000 1.213 164 Q HN 0.260 nan 8.270 nan 0.000 0.574 165 S N -0.972 114.764 115.700 0.060 0.000 2.423 165 S HA -0.033 4.437 4.470 0.001 0.000 0.231 165 S C 0.876 175.370 174.600 -0.177 0.000 1.014 165 S CA 0.734 58.960 58.200 0.043 0.000 0.965 165 S CB -0.104 63.163 63.200 0.112 0.000 0.785 165 S HN 0.625 nan 8.310 nan 0.000 0.495 166 S N -1.845 113.596 115.700 -0.431 0.000 2.660 166 S HA 0.298 4.768 4.470 0.001 0.000 0.264 166 S C -0.471 173.693 174.600 -0.727 0.000 1.131 166 S CA -0.798 56.827 58.200 -0.959 0.000 0.846 166 S CB -0.868 61.979 63.200 -0.588 0.000 1.151 166 S HN 0.270 nan 8.310 nan 0.000 0.486 167 W N 0.194 121.162 121.300 -0.554 0.000 2.387 167 W HA 0.007 4.668 4.660 0.001 0.000 0.272 167 W C 1.929 178.053 176.519 -0.658 0.000 1.224 167 W CA 0.566 57.577 57.345 -0.557 0.000 1.210 167 W CB -0.332 28.805 29.460 -0.538 0.000 1.125 167 W HN 0.700 nan 8.180 nan 0.000 0.572 168 F N -0.378 119.253 119.950 -0.531 0.000 2.236 168 F HA -0.228 4.299 4.527 0.001 0.000 0.302 168 F C 1.243 176.629 175.800 -0.690 0.000 1.073 168 F CA 1.393 58.978 58.000 -0.691 0.000 1.336 168 F CB -0.401 38.009 39.000 -0.983 0.000 1.040 168 F HN -0.205 nan 8.300 nan 0.000 0.507 169 F N 0.255 120.046 119.950 -0.265 0.000 2.641 169 F HA 0.433 4.961 4.527 0.001 0.000 0.302 169 F C 1.015 176.798 175.800 -0.030 0.000 1.098 169 F CA -0.216 57.641 58.000 -0.239 0.000 1.318 169 F CB -1.130 37.769 39.000 -0.168 0.000 1.035 169 F HN -0.037 nan 8.300 nan 0.000 0.551 170 A N 1.376 124.154 122.820 -0.069 0.000 2.279 170 A HA 0.593 4.914 4.320 0.001 0.000 0.303 170 A C -2.308 175.048 177.584 -0.380 0.000 1.108 170 A CA -1.589 50.407 52.037 -0.068 0.000 0.830 170 A CB -0.135 18.810 19.000 -0.091 0.000 1.106 170 A HN -0.077 nan 8.150 nan 0.000 0.493 171 P HA 0.123 nan 4.420 nan 0.000 0.271 171 P C -0.379 176.579 177.300 -0.570 0.000 1.226 171 P CA 0.202 62.636 63.100 -1.111 0.000 0.765 171 P CB 0.710 31.160 31.700 -2.083 0.000 0.835 172 S N 3.007 118.501 115.700 -0.344 0.000 2.565 172 S HA 0.273 4.743 4.470 0.001 0.000 0.276 172 S C 0.103 174.655 174.600 -0.080 0.000 1.326 172 S CA -0.248 57.863 58.200 -0.149 0.000 1.045 172 S CB -0.257 62.863 63.200 -0.133 0.000 0.918 172 S HN 0.248 nan 8.310 nan 0.000 0.505 173 F N 2.640 122.767 119.950 0.294 0.000 2.487 173 F HA 0.509 5.036 4.527 0.001 0.000 0.364 173 F C 1.266 177.226 175.800 0.267 0.000 1.126 173 F CA 0.333 58.474 58.000 0.236 0.000 1.135 173 F CB -0.151 38.996 39.000 0.245 0.000 1.127 173 F HN 0.686 nan 8.300 nan 0.000 0.559 174 G N 1.560 110.524 108.800 0.273 0.000 2.355 174 G HA2 0.312 4.272 3.960 0.001 0.000 0.296 174 G HA3 0.312 4.272 3.960 0.001 0.000 0.296 174 G C -0.275 174.570 174.900 -0.091 0.000 1.507 174 G CA -0.800 44.402 45.100 0.170 0.000 0.823 174 G HN 0.267 nan 8.290 nan 0.000 0.569 175 V N 1.166 120.942 119.914 -0.230 0.000 2.221 175 V HA 0.001 4.121 4.120 0.001 0.000 0.242 175 V C 3.290 178.864 176.094 -0.866 0.000 1.041 175 V CA 3.231 65.232 62.300 -0.498 0.000 0.995 175 V CB -1.153 30.372 31.823 -0.496 0.000 0.635 175 V HN 1.214 nan 8.190 nan 0.000 0.448 176 A N 0.120 122.608 122.820 -0.554 0.000 1.877 176 A HA -0.124 4.197 4.320 0.001 0.000 0.216 176 A C 2.326 179.780 177.584 -0.218 0.000 1.186 176 A CA 2.070 53.899 52.037 -0.347 0.000 0.620 176 A CB -1.015 17.985 19.000 -0.000 0.000 0.822 176 A HN 0.682 nan 8.150 nan 0.000 0.443 177 A N -0.943 121.785 122.820 -0.155 0.000 2.245 177 A HA -0.042 4.278 4.320 0.001 0.000 0.217 177 A C 1.791 179.330 177.584 -0.075 0.000 1.171 177 A CA 1.484 53.479 52.037 -0.069 0.000 0.688 177 A CB -0.431 18.533 19.000 -0.061 0.000 0.781 177 A HN 0.451 nan 8.150 nan 0.000 0.479 178 I N -2.199 118.260 120.570 -0.186 0.000 3.339 178 I HA 0.030 4.200 4.170 0.001 0.000 0.285 178 I C 1.527 177.709 176.117 0.107 0.000 1.201 178 I CA 0.557 61.794 61.300 -0.105 0.000 1.434 178 I CB -0.783 37.100 38.000 -0.196 0.000 1.152 178 I HN 0.271 nan 8.210 nan 0.000 0.443 179 F N 1.898 121.909 119.950 0.102 0.000 2.171 179 F HA -0.155 4.373 4.527 0.001 0.000 0.300 179 F C 2.665 178.555 175.800 0.150 0.000 1.090 179 F CA 1.189 59.257 58.000 0.113 0.000 1.293 179 F CB -1.088 37.964 39.000 0.087 0.000 1.013 179 F HN 0.180 nan 8.300 nan 0.000 0.486 180 R N -0.462 120.238 120.500 0.335 0.000 2.148 180 R HA -0.166 4.174 4.340 0.001 0.000 0.223 180 R C 2.044 178.548 176.300 0.339 0.000 1.088 180 R CA 1.153 57.437 56.100 0.307 0.000 0.985 180 R CB -1.206 29.249 30.300 0.257 0.000 0.880 180 R HN 0.208 nan 8.270 nan 0.000 0.451 181 F N 1.428 121.451 119.950 0.121 0.000 2.186 181 F HA 0.019 4.546 4.527 0.001 0.000 0.299 181 F C 1.656 177.545 175.800 0.148 0.000 1.090 181 F CA 1.220 59.248 58.000 0.047 0.000 1.307 181 F CB -0.016 38.876 39.000 -0.180 0.000 1.019 181 F HN -0.043 nan 8.300 nan 0.000 0.489 182 L N -0.473 120.889 121.223 0.231 0.000 1.988 182 L HA -0.232 4.108 4.340 0.001 0.000 0.207 182 L C 2.463 179.480 176.870 0.245 0.000 1.071 182 L CA 1.351 56.306 54.840 0.192 0.000 0.744 182 L CB -1.091 41.109 42.059 0.235 0.000 0.893 182 L HN 0.109 nan 8.230 nan 0.000 0.433 183 L N -1.067 120.308 121.223 0.254 0.000 2.081 183 L HA -0.273 4.068 4.340 0.001 0.000 0.212 183 L C 2.565 179.605 176.870 0.284 0.000 1.080 183 L CA 1.432 56.410 54.840 0.229 0.000 0.754 183 L CB -0.634 41.551 42.059 0.211 0.000 0.893 183 L HN 0.155 nan 8.230 nan 0.000 0.433 184 F N 0.120 120.200 119.950 0.216 0.000 2.075 184 F HA -0.273 4.254 4.527 0.001 0.000 0.297 184 F C 2.265 178.249 175.800 0.306 0.000 1.113 184 F CA 1.522 59.686 58.000 0.272 0.000 1.218 184 F CB -0.256 38.831 39.000 0.145 0.000 0.984 184 F HN -0.139 nan 8.300 nan 0.000 0.472 185 F N 0.759 120.890 119.950 0.302 0.000 2.202 185 F HA -0.234 4.293 4.527 0.001 0.000 0.301 185 F C 2.474 178.432 175.800 0.263 0.000 1.082 185 F CA 1.679 59.840 58.000 0.269 0.000 1.313 185 F CB -1.043 37.917 39.000 -0.066 0.000 1.024 185 F HN 0.146 nan 8.300 nan 0.000 0.495 186 Q N 0.422 120.421 119.800 0.332 0.000 1.946 186 Q HA -0.015 4.325 4.340 0.001 0.000 0.199 186 Q C 2.585 178.652 176.000 0.111 0.000 0.979 186 Q CA 2.143 58.065 55.803 0.199 0.000 0.834 186 Q CB -1.384 27.428 28.738 0.123 0.000 0.899 186 Q HN 0.282 nan 8.270 nan 0.000 0.431 187 G N -0.649 108.169 108.800 0.030 0.000 2.513 187 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 187 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 187 G C 1.211 175.915 174.900 -0.328 0.000 1.160 187 G CA 1.289 46.296 45.100 -0.155 0.000 0.767 187 G HN 0.406 nan 8.290 nan 0.000 0.571 188 F N -0.985 118.727 119.950 -0.397 0.000 2.317 188 F HA 0.244 4.772 4.527 0.001 0.000 0.290 188 F C 2.584 178.131 175.800 -0.421 0.000 1.075 188 F CA 0.857 58.523 58.000 -0.557 0.000 1.380 188 F CB 0.131 38.509 39.000 -1.037 0.000 1.093 188 F HN 0.131 nan 8.300 nan 0.000 0.524 189 H N -1.215 117.887 119.070 0.052 0.000 2.622 189 H HA 0.115 4.672 4.556 0.001 0.000 0.269 189 H C 0.345 175.843 175.328 0.284 0.000 0.977 189 H CA 0.363 56.461 56.048 0.084 0.000 1.179 189 H CB -0.108 29.553 29.762 -0.169 0.000 1.458 189 H HN 0.055 nan 8.280 nan 0.000 0.531 190 N N 0.696 119.610 118.700 0.357 0.000 2.714 190 N HA -0.230 4.510 4.740 0.001 0.000 0.252 190 N C 0.860 176.521 175.510 0.253 0.000 1.014 190 N CA 0.457 53.622 53.050 0.191 0.000 0.735 190 N CB -1.676 36.757 38.487 -0.091 0.000 0.924 190 N HN 0.653 nan 8.380 nan 0.000 0.540 191 W N -0.055 121.300 121.300 0.092 0.000 2.342 191 W HA -0.260 4.400 4.660 0.001 0.000 0.297 191 W C 1.929 178.408 176.519 -0.068 0.000 1.213 191 W CA 1.698 59.074 57.345 0.052 0.000 1.251 191 W CB -0.357 29.180 29.460 0.130 0.000 1.136 191 W HN 0.488 nan 8.180 nan 0.000 0.526 192 T N -0.339 114.103 114.554 -0.186 0.000 2.897 192 T HA -0.266 4.084 4.350 0.001 0.000 0.271 192 T C 1.523 176.133 174.700 -0.151 0.000 1.084 192 T CA 1.307 63.224 62.100 -0.306 0.000 1.123 192 T CB -0.717 68.067 68.868 -0.141 0.000 0.865 192 T HN 0.153 nan 8.240 nan 0.000 0.496 193 L N 1.170 122.355 121.223 -0.064 0.000 2.612 193 L HA 0.407 4.747 4.340 0.001 0.000 0.230 193 L C 0.397 177.250 176.870 -0.028 0.000 1.140 193 L CA -0.030 54.797 54.840 -0.023 0.000 0.896 193 L CB -0.493 41.557 42.059 -0.016 0.000 1.065 193 L HN 0.185 nan 8.230 nan 0.000 0.447 194 N N 0.456 119.130 118.700 -0.044 0.000 2.444 194 N HA 0.147 4.888 4.740 0.001 0.000 0.271 194 N C -1.736 173.751 175.510 -0.038 0.000 1.069 194 N CA -1.589 51.482 53.050 0.036 0.000 0.965 194 N CB 1.586 40.199 38.487 0.209 0.000 1.092 194 N HN 0.008 nan 8.380 nan 0.000 0.476 195 P HA -0.173 nan 4.420 nan 0.000 0.216 195 P C 1.134 178.253 177.300 -0.302 0.000 1.154 195 P CA 1.537 64.501 63.100 -0.227 0.000 0.865 195 P CB 0.007 31.492 31.700 -0.358 0.000 0.789 196 F N -0.922 119.058 119.950 0.049 0.000 2.206 196 F HA -0.113 4.414 4.527 0.001 0.000 0.298 196 F C 2.976 178.750 175.800 -0.043 0.000 1.090 196 F CA 1.168 59.208 58.000 0.067 0.000 1.323 196 F CB -1.398 37.725 39.000 0.205 0.000 1.028 196 F HN 0.072 nan 8.300 nan 0.000 0.492 197 H N 0.495 119.423 119.070 -0.237 0.000 2.389 197 H HA -0.133 4.423 4.556 0.001 0.000 0.299 197 H C 2.094 177.236 175.328 -0.310 0.000 1.081 197 H CA 1.777 57.481 56.048 -0.574 0.000 1.345 197 H CB -0.113 28.704 29.762 -1.576 0.000 1.393 197 H HN 0.252 nan 8.280 nan 0.000 0.520 198 M N -0.073 119.398 119.600 -0.215 0.000 2.065 198 M HA -0.222 4.259 4.480 0.001 0.000 0.259 198 M C 2.782 178.970 176.300 -0.186 0.000 1.069 198 M CA 1.779 56.973 55.300 -0.178 0.000 1.110 198 M CB -0.296 32.238 32.600 -0.109 0.000 1.328 198 M HN 0.229 nan 8.290 nan 0.000 0.405 199 M N 0.103 119.619 119.600 -0.140 0.000 2.082 199 M HA -0.164 4.316 4.480 0.001 0.000 0.258 199 M C 2.374 178.601 176.300 -0.122 0.000 1.069 199 M CA 1.892 57.132 55.300 -0.100 0.000 1.102 199 M CB -1.331 31.239 32.600 -0.049 0.000 1.336 199 M HN 0.542 nan 8.290 nan 0.000 0.404 200 G N 0.638 109.350 108.800 -0.147 0.000 2.672 200 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 200 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 200 G C 1.495 176.260 174.900 -0.225 0.000 1.238 200 G CA 1.761 46.754 45.100 -0.179 0.000 0.791 200 G HN 0.438 nan 8.290 nan 0.000 0.606 201 V N 0.935 120.643 119.914 -0.343 0.000 2.392 201 V HA -0.031 4.089 4.120 0.001 0.000 0.249 201 V C 2.986 178.992 176.094 -0.145 0.000 1.059 201 V CA 2.627 64.783 62.300 -0.240 0.000 1.051 201 V CB -0.977 30.697 31.823 -0.249 0.000 0.658 201 V HN 0.567 nan 8.190 nan 0.000 0.455 202 A N 0.494 123.235 122.820 -0.133 0.000 1.940 202 A HA -0.026 4.295 4.320 0.001 0.000 0.219 202 A C 2.377 179.907 177.584 -0.090 0.000 1.176 202 A CA 2.170 54.153 52.037 -0.089 0.000 0.631 202 A CB -1.491 17.464 19.000 -0.074 0.000 0.814 202 A HN 0.796 nan 8.150 nan 0.000 0.446 203 G N -0.983 107.749 108.800 -0.113 0.000 2.395 203 G HA2 0.006 3.966 3.960 0.001 0.000 0.214 203 G HA3 0.006 3.966 3.960 0.001 0.000 0.214 203 G C 1.492 176.325 174.900 -0.113 0.000 1.177 203 G CA 1.050 46.073 45.100 -0.128 0.000 0.794 203 G HN 0.297 nan 8.290 nan 0.000 0.532 204 V N 0.521 120.374 119.914 -0.103 0.000 2.307 204 V HA -0.065 4.055 4.120 0.001 0.000 0.245 204 V C 2.740 178.795 176.094 -0.064 0.000 1.045 204 V CA 1.158 63.410 62.300 -0.080 0.000 1.024 204 V CB -0.359 31.420 31.823 -0.074 0.000 0.651 204 V HN 0.233 nan 8.190 nan 0.000 0.449 205 L N 1.121 122.305 121.223 -0.066 0.000 2.027 205 L HA 0.001 4.341 4.340 0.001 0.000 0.206 205 L C 2.466 179.309 176.870 -0.045 0.000 1.074 205 L CA 2.357 57.168 54.840 -0.049 0.000 0.745 205 L CB -1.477 40.553 42.059 -0.049 0.000 0.898 205 L HN 0.330 nan 8.230 nan 0.000 0.433 206 G N -1.667 107.102 108.800 -0.052 0.000 2.443 206 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 206 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 206 G C 1.516 176.388 174.900 -0.047 0.000 1.131 206 G CA 0.620 45.696 45.100 -0.041 0.000 0.775 206 G HN 0.550 nan 8.290 nan 0.000 0.547 207 G N 0.773 109.532 108.800 -0.067 0.000 2.408 207 G HA2 0.168 4.129 3.960 0.001 0.000 0.215 207 G HA3 0.168 4.129 3.960 0.001 0.000 0.215 207 G C 1.843 176.716 174.900 -0.046 0.000 1.156 207 G CA 1.108 46.165 45.100 -0.072 0.000 0.793 207 G HN 0.550 nan 8.290 nan 0.000 0.535 208 A N -0.007 122.791 122.820 -0.038 0.000 2.209 208 A HA 0.351 4.671 4.320 0.001 0.000 0.212 208 A C 2.128 179.699 177.584 -0.021 0.000 1.158 208 A CA 0.887 52.910 52.037 -0.024 0.000 0.742 208 A CB -0.155 18.833 19.000 -0.019 0.000 0.790 208 A HN 0.426 nan 8.150 nan 0.000 0.472 209 L N -1.149 120.057 121.223 -0.029 0.000 2.130 209 L HA 0.092 4.432 4.340 0.001 0.000 0.200 209 L C 2.203 179.050 176.870 -0.038 0.000 1.075 209 L CA 0.814 55.632 54.840 -0.037 0.000 0.768 209 L CB -0.261 41.769 42.059 -0.048 0.000 0.933 209 L HN 0.326 nan 8.230 nan 0.000 0.451 210 L N -0.171 121.037 121.223 -0.026 0.000 2.013 210 L HA -0.342 3.999 4.340 0.001 0.000 0.212 210 L C 2.909 179.777 176.870 -0.002 0.000 1.073 210 L CA 1.602 56.433 54.840 -0.014 0.000 0.753 210 L CB -0.943 41.123 42.059 0.011 0.000 0.890 210 L HN 0.571 nan 8.230 nan 0.000 0.432 211 C N 0.068 119.365 119.300 -0.005 0.000 2.359 211 C HA -0.291 4.169 4.460 0.001 0.000 0.279 211 C C 3.158 178.160 174.990 0.021 0.000 1.191 211 C CA 1.296 60.323 59.018 0.014 0.000 1.764 211 C CB -0.877 26.865 27.740 0.003 0.000 2.026 211 C HN 0.621 nan 8.230 nan 0.000 0.442 212 A N -0.191 122.632 122.820 0.006 0.000 1.873 212 A HA -0.207 4.114 4.320 0.001 0.000 0.218 212 A C 2.236 179.828 177.584 0.013 0.000 1.193 212 A CA 2.157 54.199 52.037 0.007 0.000 0.629 212 A CB -0.976 18.027 19.000 0.005 0.000 0.826 212 A HN 0.760 nan 8.150 nan 0.000 0.447 213 I N -1.590 118.979 120.570 -0.002 0.000 2.208 213 I HA -0.299 3.871 4.170 0.001 0.000 0.245 213 I C 2.479 178.621 176.117 0.042 0.000 1.097 213 I CA 2.395 63.691 61.300 -0.007 0.000 1.363 213 I CB -0.225 37.683 38.000 -0.154 0.000 1.051 213 I HN 0.621 nan 8.210 nan 0.000 0.413 214 H N 0.516 119.534 119.070 -0.086 0.000 2.357 214 H HA -0.062 4.494 4.556 0.001 0.000 0.301 214 H C 2.026 177.293 175.328 -0.101 0.000 1.082 214 H CA 1.763 57.746 56.048 -0.109 0.000 1.342 214 H CB -0.715 28.947 29.762 -0.167 0.000 1.389 214 H HN 0.353 nan 8.280 nan 0.000 0.511 215 G N 0.092 108.810 108.800 -0.137 0.000 2.459 215 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 215 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 215 G C 1.948 176.743 174.900 -0.175 0.000 1.183 215 G CA 1.339 46.322 45.100 -0.194 0.000 0.776 215 G HN 0.617 nan 8.290 nan 0.000 0.552 216 A N 0.070 122.849 122.820 -0.070 0.000 1.902 216 A HA -0.009 4.311 4.320 0.001 0.000 0.217 216 A C 2.524 180.076 177.584 -0.052 0.000 1.181 216 A CA 2.461 54.477 52.037 -0.036 0.000 0.623 216 A CB -0.994 18.032 19.000 0.043 0.000 0.818 216 A HN 0.309 nan 8.150 nan 0.000 0.443 217 T N -0.444 114.120 114.554 0.016 0.000 2.759 217 T HA -0.127 4.224 4.350 0.001 0.000 0.269 217 T C 1.834 176.407 174.700 -0.211 0.000 1.042 217 T CA 1.589 63.724 62.100 0.059 0.000 1.140 217 T CB -0.353 68.695 68.868 0.300 0.000 0.864 217 T HN 0.162 nan 8.240 nan 0.000 0.455 218 V N 1.325 120.986 119.914 -0.422 0.000 2.283 218 V HA -0.077 4.044 4.120 0.001 0.000 0.243 218 V C 2.635 178.523 176.094 -0.344 0.000 1.039 218 V CA 1.406 63.332 62.300 -0.623 0.000 1.016 218 V CB -0.395 30.949 31.823 -0.799 0.000 0.650 218 V HN 0.358 nan 8.190 nan 0.000 0.449 219 E N 0.568 120.612 120.200 -0.260 0.000 2.209 219 E HA -0.142 4.208 4.350 0.001 0.000 0.196 219 E C 1.361 177.851 176.600 -0.184 0.000 0.993 219 E CA 0.867 57.145 56.400 -0.204 0.000 0.819 219 E CB -0.311 29.294 29.700 -0.160 0.000 0.745 219 E HN 0.607 nan 8.360 nan 0.000 0.477 220 N N -0.359 118.230 118.700 -0.186 0.000 2.238 220 N HA 0.005 4.746 4.740 0.001 0.000 0.222 220 N C 0.362 175.737 175.510 -0.225 0.000 1.133 220 N CA 0.167 53.101 53.050 -0.193 0.000 0.854 220 N CB 1.150 39.515 38.487 -0.204 0.000 1.041 220 N HN -0.075 nan 8.380 nan 0.000 0.510 221 T N 0.348 114.778 114.554 -0.206 0.000 3.275 221 T HA 0.342 4.692 4.350 0.001 0.000 0.298 221 T C 0.202 174.784 174.700 -0.195 0.000 0.988 221 T CA -0.182 61.800 62.100 -0.197 0.000 0.936 221 T CB 0.124 68.901 68.868 -0.152 0.000 1.159 221 T HN 0.013 nan 8.240 nan 0.000 0.519 222 L N 1.683 122.810 121.223 -0.160 0.000 2.417 222 L HA 0.478 4.818 4.340 0.001 0.000 0.268 222 L C 0.036 176.844 176.870 -0.102 0.000 1.158 222 L CA -0.635 54.134 54.840 -0.118 0.000 0.819 222 L CB 0.485 42.507 42.059 -0.062 0.000 1.112 222 L HN 0.141 nan 8.230 nan 0.000 0.458 223 F N 0.433 120.411 119.950 0.046 0.000 2.378 223 F HA 0.227 4.755 4.527 0.001 0.000 0.319 223 F C 0.603 176.412 175.800 0.015 0.000 1.155 223 F CA -0.368 57.647 58.000 0.026 0.000 1.157 223 F CB 0.588 39.606 39.000 0.030 0.000 1.252 223 F HN 0.390 nan 8.300 nan 0.000 0.550 224 Q N 1.127 121.063 119.800 0.226 0.000 2.322 224 Q HA 0.247 4.587 4.340 0.001 0.000 0.256 224 Q C -1.180 174.875 176.000 0.091 0.000 0.960 224 Q CA -0.316 55.554 55.803 0.113 0.000 0.934 224 Q CB 0.637 29.417 28.738 0.070 0.000 1.200 224 Q HN 0.586 nan 8.270 nan 0.000 0.435 225 D N 3.182 123.631 120.400 0.082 0.000 2.535 225 D HA 0.306 4.946 4.640 0.001 0.000 0.229 225 D C -0.377 175.948 176.300 0.042 0.000 1.238 225 D CA 0.180 54.214 54.000 0.057 0.000 0.824 225 D CB 1.269 42.117 40.800 0.080 0.000 1.045 225 D HN 0.596 nan 8.370 nan 0.000 0.500 226 G N -0.553 108.270 108.800 0.039 0.000 2.682 226 G HA2 0.332 4.292 3.960 0.001 0.000 0.290 226 G HA3 0.332 4.292 3.960 0.001 0.000 0.290 226 G C -0.139 174.776 174.900 0.025 0.000 1.425 226 G CA -0.369 44.751 45.100 0.032 0.000 0.807 226 G HN -0.204 nan 8.290 nan 0.000 0.482 227 E N -0.513 119.701 120.200 0.022 0.000 2.498 227 E HA 0.192 4.543 4.350 0.001 0.000 0.203 227 E C 1.306 177.918 176.600 0.019 0.000 1.013 227 E CA 0.100 56.511 56.400 0.018 0.000 0.927 227 E CB 1.077 30.786 29.700 0.015 0.000 1.012 227 E HN 0.541 nan 8.360 nan 0.000 0.482 228 G N -0.141 108.674 108.800 0.024 0.000 2.547 228 G HA2 0.394 4.355 3.960 0.001 0.000 0.291 228 G HA3 0.394 4.355 3.960 0.001 0.000 0.291 228 G C 0.770 175.683 174.900 0.021 0.000 1.211 228 G CA 0.213 45.329 45.100 0.027 0.000 0.950 228 G HN 0.106 nan 8.290 nan 0.000 0.504 229 A N -0.387 122.447 122.820 0.023 0.000 1.887 229 A HA 0.281 4.601 4.320 0.001 0.000 0.212 229 A C 1.686 179.279 177.584 0.015 0.000 1.198 229 A CA 0.819 52.865 52.037 0.014 0.000 0.628 229 A CB -0.293 18.718 19.000 0.019 0.000 0.847 229 A HN 0.533 nan 8.150 nan 0.000 0.449 230 S N 1.759 117.489 115.700 0.050 0.000 3.024 230 S HA 0.191 4.661 4.470 0.001 0.000 0.316 230 S C 1.262 175.900 174.600 0.063 0.000 1.197 230 S CA 0.504 58.763 58.200 0.098 0.000 1.097 230 S CB -0.036 63.258 63.200 0.157 0.000 1.471 230 S HN 0.664 nan 8.310 nan 0.000 0.543 231 T N -0.243 114.270 114.554 -0.067 0.000 3.155 231 T HA -0.008 4.343 4.350 0.001 0.000 0.264 231 T C 1.182 175.813 174.700 -0.115 0.000 1.160 231 T CA 0.523 62.561 62.100 -0.104 0.000 1.075 231 T CB -0.555 68.212 68.868 -0.167 0.000 0.921 231 T HN 0.427 nan 8.240 nan 0.000 0.533 232 F N 2.087 122.066 119.950 0.049 0.000 2.102 232 F HA 0.124 4.651 4.527 0.001 0.000 0.298 232 F C 2.766 178.627 175.800 0.101 0.000 1.105 232 F CA 1.012 59.048 58.000 0.060 0.000 1.239 232 F CB -0.342 38.680 39.000 0.037 0.000 0.991 232 F HN 0.108 nan 8.300 nan 0.000 0.474 233 R N 0.156 120.810 120.500 0.257 0.000 2.127 233 R HA -0.077 4.263 4.340 0.001 0.000 0.238 233 R C 1.952 178.348 176.300 0.160 0.000 1.134 233 R CA 0.986 57.196 56.100 0.183 0.000 0.975 233 R CB -0.840 29.536 30.300 0.127 0.000 0.865 233 R HN 0.216 nan 8.270 nan 0.000 0.447 234 A N 1.086 123.990 122.820 0.139 0.000 2.207 234 A HA -0.088 4.232 4.320 0.001 0.000 0.205 234 A C 0.027 177.720 177.584 0.183 0.000 1.310 234 A CA 0.310 52.419 52.037 0.120 0.000 0.926 234 A CB -0.709 18.345 19.000 0.090 0.000 0.778 234 A HN 0.216 nan 8.150 nan 0.000 0.497 235 F N 1.729 121.714 119.950 0.059 0.000 2.436 235 F HA 0.375 4.903 4.527 0.001 0.000 0.340 235 F C -0.113 175.719 175.800 0.053 0.000 1.113 235 F CA -2.238 55.799 58.000 0.062 0.000 1.022 235 F CB 1.067 40.115 39.000 0.080 0.000 1.128 235 F HN 0.288 nan 8.300 nan 0.000 0.466 236 N N 8.028 126.061 118.700 -1.111 0.000 2.448 236 N HA 0.127 4.868 4.740 0.001 0.000 0.250 236 N C -2.151 172.621 175.510 -1.230 0.000 1.136 236 N CA -1.484 51.034 53.050 -0.887 0.000 0.953 236 N CB 0.590 38.779 38.487 -0.495 0.000 1.251 236 N HN 0.453 nan 8.380 nan 0.000 0.502 237 P HA -0.109 nan 4.420 nan 0.000 0.221 237 P C -0.147 177.063 177.300 -0.150 0.000 1.145 237 P CA 0.988 63.953 63.100 -0.224 0.000 0.795 237 P CB 0.098 31.775 31.700 -0.039 0.000 0.775 238 T N 1.915 116.347 114.554 -0.203 0.000 3.281 238 T HA 0.166 4.516 4.350 0.001 0.000 0.359 238 T C 0.628 175.256 174.700 -0.119 0.000 1.459 238 T CA -0.364 61.667 62.100 -0.114 0.000 1.114 238 T CB 0.246 69.060 68.868 -0.089 0.000 1.162 238 T HN 0.149 nan 8.240 nan 0.000 0.665 239 Q N 1.697 121.456 119.800 -0.068 0.000 2.289 239 Q HA -0.219 4.122 4.340 0.001 0.000 0.476 239 Q C 1.139 177.109 176.000 -0.050 0.000 0.725 239 Q CA 1.794 57.582 55.803 -0.026 0.000 0.857 239 Q CB -0.385 28.354 28.738 0.000 0.000 3.451 239 Q HN 1.006 nan 8.270 nan 0.000 0.955 240 A N -1.498 121.308 122.820 -0.022 0.000 5.236 240 A HA -0.170 4.151 4.320 0.001 0.000 0.232 240 A C -0.981 176.600 177.584 -0.006 0.000 2.420 240 A CA 0.772 52.793 52.037 -0.026 0.000 0.708 240 A CB -1.589 17.381 19.000 -0.049 0.000 0.878 240 A HN 0.642 nan 8.150 nan 0.000 0.311 241 E N 2.276 122.470 120.200 -0.010 0.000 2.422 241 E HA 0.423 4.774 4.350 0.001 0.000 0.260 241 E C 0.491 177.130 176.600 0.065 0.000 1.108 241 E CA 0.296 56.701 56.400 0.009 0.000 0.943 241 E CB 0.138 29.818 29.700 -0.033 0.000 0.961 241 E HN 0.762 nan 8.360 nan 0.000 0.443 242 E N 0.414 120.659 120.200 0.075 0.000 2.376 242 E HA -0.028 4.323 4.350 0.001 0.000 0.266 242 E C 0.153 176.862 176.600 0.182 0.000 1.009 242 E CA 0.001 56.425 56.400 0.040 0.000 0.902 242 E CB 0.923 30.575 29.700 -0.080 0.000 0.972 242 E HN 0.492 nan 8.360 nan 0.000 0.439 243 T N 2.344 117.001 114.554 0.171 0.000 3.085 243 T HA -0.025 4.325 4.350 0.001 0.000 0.263 243 T C -0.479 174.367 174.700 0.242 0.000 1.127 243 T CA 0.531 62.820 62.100 0.314 0.000 1.103 243 T CB -0.330 68.784 68.868 0.409 0.000 0.921 243 T HN 0.542 nan 8.240 nan 0.000 0.510 244 Y N -0.948 119.351 120.300 -0.003 0.000 2.553 244 Y HA 0.691 5.241 4.550 0.001 0.000 0.347 244 Y C -0.148 175.449 175.900 -0.505 0.000 1.019 244 Y CA -1.843 56.064 58.100 -0.321 0.000 1.032 244 Y CB 1.007 39.359 38.460 -0.180 0.000 1.284 244 Y HN -0.229 nan 8.280 nan 0.000 0.466 245 S N 3.947 119.238 115.700 -0.680 0.000 2.686 245 S HA 0.046 4.516 4.470 0.001 0.000 0.324 245 S C 1.095 175.698 174.600 0.004 0.000 1.172 245 S CA -0.414 57.496 58.200 -0.483 0.000 1.127 245 S CB -0.429 62.493 63.200 -0.464 0.000 1.338 245 S HN 0.853 nan 8.310 nan 0.000 0.547 246 M N 6.081 125.692 119.600 0.020 0.000 2.202 246 M HA -0.043 4.437 4.480 0.001 0.000 0.262 246 M C 1.377 177.787 176.300 0.184 0.000 1.063 246 M CA 1.879 57.295 55.300 0.194 0.000 1.097 246 M CB -0.416 32.245 32.600 0.101 0.000 1.382 246 M HN 0.527 nan 8.290 nan 0.000 0.413 247 V N -0.889 119.102 119.914 0.129 0.000 2.453 247 V HA -0.195 3.926 4.120 0.001 0.000 0.247 247 V C 2.201 178.368 176.094 0.123 0.000 1.048 247 V CA 2.105 64.483 62.300 0.129 0.000 1.049 247 V CB -1.397 30.498 31.823 0.120 0.000 0.672 247 V HN 0.521 nan 8.190 nan 0.000 0.457 248 T N 0.338 114.947 114.554 0.091 0.000 2.812 248 T HA -0.027 4.324 4.350 0.001 0.000 0.264 248 T C 2.139 176.901 174.700 0.103 0.000 1.042 248 T CA 1.417 63.556 62.100 0.064 0.000 1.140 248 T CB -0.319 68.541 68.868 -0.013 0.000 0.870 248 T HN 0.542 nan 8.240 nan 0.000 0.445 249 A N 2.700 125.607 122.820 0.145 0.000 1.873 249 A HA -0.232 4.088 4.320 0.001 0.000 0.218 249 A C 2.240 180.032 177.584 0.346 0.000 1.193 249 A CA 2.010 54.196 52.037 0.248 0.000 0.629 249 A CB -1.021 18.179 19.000 0.333 0.000 0.826 249 A HN 0.545 nan 8.150 nan 0.000 0.447 250 N N -0.074 118.809 118.700 0.306 0.000 2.037 250 N HA -0.253 4.487 4.740 0.001 0.000 0.196 250 N C 2.012 177.664 175.510 0.235 0.000 1.034 250 N CA 2.086 55.309 53.050 0.288 0.000 0.861 250 N CB -0.414 38.205 38.487 0.220 0.000 1.039 250 N HN 0.590 nan 8.380 nan 0.000 0.427 251 R N -0.859 119.748 120.500 0.178 0.000 2.096 251 R HA -0.137 4.203 4.340 0.001 0.000 0.235 251 R C 2.251 178.632 176.300 0.136 0.000 1.127 251 R CA 0.955 57.136 56.100 0.135 0.000 0.968 251 R CB -0.455 29.907 30.300 0.104 0.000 0.861 251 R HN 0.247 nan 8.270 nan 0.000 0.440 252 F N 0.237 120.150 119.950 -0.062 0.000 1.997 252 F HA -0.243 4.285 4.527 0.000 0.000 0.296 252 F C 1.613 177.298 175.800 -0.192 0.000 1.160 252 F CA 1.826 59.688 58.000 -0.230 0.000 1.176 252 F CB -1.084 37.633 39.000 -0.470 0.000 0.964 252 F HN 0.029 nan 8.300 nan 0.000 0.484 253 W N 0.436 121.712 121.300 -0.041 0.000 2.325 253 W HA -0.203 4.457 4.660 0.000 0.000 0.299 253 W C 2.697 179.187 176.519 -0.048 0.000 1.215 253 W CA 1.276 58.538 57.345 -0.139 0.000 1.244 253 W CB -1.078 28.393 29.460 0.018 0.000 1.140 253 W HN -0.054 nan 8.180 nan 0.000 0.523 254 S N -0.231 115.588 115.700 0.199 0.000 2.469 254 S HA -0.202 4.269 4.470 0.001 0.000 0.238 254 S C 1.501 176.128 174.600 0.046 0.000 0.998 254 S CA 1.282 59.554 58.200 0.121 0.000 0.957 254 S CB -0.260 63.004 63.200 0.106 0.000 0.764 254 S HN 0.456 nan 8.310 nan 0.000 0.514 255 Q N -0.964 118.828 119.800 -0.013 0.000 2.353 255 Q HA 0.312 4.652 4.340 0.001 0.000 0.240 255 Q C 1.760 177.707 176.000 -0.089 0.000 0.868 255 Q CA 0.147 55.922 55.803 -0.046 0.000 0.944 255 Q CB 0.204 28.918 28.738 -0.040 0.000 1.104 255 Q HN 0.517 nan 8.270 nan 0.000 0.531 256 I N -1.365 119.105 120.570 -0.166 0.000 3.081 256 I HA 0.049 4.220 4.170 0.001 0.000 0.274 256 I C 1.094 177.264 176.117 0.088 0.000 1.178 256 I CA 0.829 62.038 61.300 -0.152 0.000 1.460 256 I CB 0.389 38.087 38.000 -0.504 0.000 1.137 256 I HN 0.032 nan 8.210 nan 0.000 0.443 257 F N 0.588 120.538 119.950 -0.001 0.000 2.712 257 F HA 0.446 4.973 4.527 0.000 0.000 0.297 257 F C 1.782 177.583 175.800 0.001 0.000 1.114 257 F CA 0.629 58.655 58.000 0.043 0.000 1.305 257 F CB 0.711 39.784 39.000 0.122 0.000 1.086 257 F HN 0.172 nan 8.300 nan 0.000 0.599 258 G N 1.258 110.077 108.800 0.031 0.000 2.258 258 G HA2 -0.236 3.725 3.960 0.001 0.000 0.233 258 G HA3 -0.236 3.725 3.960 0.001 0.000 0.233 258 G C -0.079 174.813 174.900 -0.013 0.000 1.006 258 G CA 0.263 45.328 45.100 -0.058 0.000 0.620 258 G HN 0.222 nan 8.290 nan 0.000 0.511 259 I N 1.326 121.938 120.570 0.069 0.000 2.689 259 I HA 0.882 5.052 4.170 0.001 0.000 0.299 259 I C 0.023 176.230 176.117 0.149 0.000 1.059 259 I CA -0.482 60.862 61.300 0.073 0.000 1.055 259 I CB 2.080 40.095 38.000 0.026 0.000 1.243 259 I HN 1.095 nan 8.210 nan 0.000 0.425 260 A N 4.355 127.203 122.820 0.047 0.000 2.577 260 A HA 0.654 4.974 4.320 0.001 0.000 0.297 260 A C -1.056 176.545 177.584 0.028 0.000 1.060 260 A CA -0.560 51.520 52.037 0.071 0.000 0.697 260 A CB 0.312 19.482 19.000 0.284 0.000 1.281 260 A HN 0.353 nan 8.150 nan 0.000 0.402 261 F N 1.413 121.413 119.950 0.083 0.000 2.579 261 F HA 0.363 4.891 4.527 0.000 0.000 0.311 261 F C 1.727 177.614 175.800 0.146 0.000 1.272 261 F CA 1.681 59.742 58.000 0.101 0.000 1.335 261 F CB 0.668 39.705 39.000 0.061 0.000 1.191 261 F HN 0.980 nan 8.300 nan 0.000 0.575 262 S N 0.282 116.234 115.700 0.420 0.000 4.066 262 S HA 0.105 4.575 4.470 0.001 0.000 0.088 262 S C -0.928 173.820 174.600 0.247 0.000 0.858 262 S CA -0.705 57.660 58.200 0.276 0.000 0.838 262 S CB -0.974 62.345 63.200 0.198 0.000 0.964 262 S HN 0.801 nan 8.310 nan 0.000 0.735 263 N N 1.380 120.249 118.700 0.281 0.000 3.409 263 N HA 0.113 4.853 4.740 0.001 0.000 0.169 263 N C 0.497 176.150 175.510 0.238 0.000 1.443 263 N CA -0.162 53.037 53.050 0.249 0.000 0.933 263 N CB 0.514 39.167 38.487 0.277 0.000 1.669 263 N HN 0.361 nan 8.380 nan 0.000 0.640 264 K N 0.246 120.766 120.400 0.199 0.000 2.227 264 K HA -0.212 4.109 4.320 0.001 0.000 0.208 264 K C 1.539 178.304 176.600 0.275 0.000 1.045 264 K CA 1.465 57.893 56.287 0.236 0.000 0.931 264 K CB 0.156 32.810 32.500 0.257 0.000 0.721 264 K HN 0.394 nan 8.250 nan 0.000 0.469 265 R N -0.217 120.410 120.500 0.212 0.000 2.075 265 R HA -0.126 4.215 4.340 0.001 0.000 0.232 265 R C 2.163 178.643 176.300 0.300 0.000 1.126 265 R CA 1.482 57.705 56.100 0.205 0.000 0.963 265 R CB -0.239 30.158 30.300 0.161 0.000 0.858 265 R HN 0.520 nan 8.270 nan 0.000 0.435 266 W N 1.470 122.861 121.300 0.152 0.000 2.441 266 W HA -0.109 4.551 4.660 0.001 0.000 0.302 266 W C 1.687 178.257 176.519 0.086 0.000 1.191 266 W CA 0.622 58.094 57.345 0.211 0.000 1.327 266 W CB -0.272 29.314 29.460 0.210 0.000 1.128 266 W HN 0.086 nan 8.180 nan 0.000 0.522 267 L N 0.930 121.914 121.223 -0.397 0.000 2.081 267 L HA -0.300 4.041 4.340 0.001 0.000 0.212 267 L C 2.285 178.643 176.870 -0.853 0.000 1.080 267 L CA 2.273 56.340 54.840 -1.288 0.000 0.754 267 L CB -0.657 40.479 42.059 -1.538 0.000 0.893 267 L HN -0.028 nan 8.230 nan 0.000 0.433 268 H N -2.025 116.821 119.070 -0.372 0.000 2.448 268 H HA -0.105 4.451 4.556 0.001 0.000 0.292 268 H C 1.581 176.864 175.328 -0.076 0.000 1.035 268 H CA 1.619 57.540 56.048 -0.211 0.000 1.349 268 H CB -0.081 29.629 29.762 -0.087 0.000 1.425 268 H HN 0.414 nan 8.280 nan 0.000 0.539 269 F N 0.368 120.277 119.950 -0.067 0.000 2.146 269 F HA -0.161 4.366 4.527 0.001 0.000 0.298 269 F C 1.962 177.666 175.800 -0.161 0.000 1.096 269 F CA 0.750 58.731 58.000 -0.032 0.000 1.275 269 F CB -0.823 38.207 39.000 0.050 0.000 1.008 269 F HN 0.115 nan 8.300 nan 0.000 0.480 270 F N 0.917 120.316 119.950 -0.918 0.000 2.120 270 F HA -0.281 4.246 4.527 0.001 0.000 0.300 270 F C 2.272 177.792 175.800 -0.468 0.000 1.095 270 F CA 2.151 59.590 58.000 -0.935 0.000 1.249 270 F CB -0.497 37.971 39.000 -0.886 0.000 0.995 270 F HN -0.021 nan 8.300 nan 0.000 0.480 271 M N -0.595 118.852 119.600 -0.256 0.000 2.446 271 M HA -0.176 4.305 4.480 0.001 0.000 0.263 271 M C 2.170 178.372 176.300 -0.164 0.000 1.066 271 M CA 1.145 56.326 55.300 -0.198 0.000 1.087 271 M CB -0.355 32.134 32.600 -0.186 0.000 1.406 271 M HN 0.396 nan 8.290 nan 0.000 0.459 272 L N -0.813 120.319 121.223 -0.151 0.000 2.084 272 L HA -0.086 4.254 4.340 0.001 0.000 0.202 272 L C 2.338 179.133 176.870 -0.126 0.000 1.074 272 L CA 0.889 55.702 54.840 -0.044 0.000 0.757 272 L CB -0.299 41.841 42.059 0.134 0.000 0.918 272 L HN 0.122 nan 8.230 nan 0.000 0.444 273 F N 0.406 120.061 119.950 -0.491 0.000 2.043 273 F HA -0.288 4.240 4.527 0.001 0.000 0.297 273 F C 2.207 177.765 175.800 -0.403 0.000 1.121 273 F CA 2.363 60.060 58.000 -0.506 0.000 1.199 273 F CB -0.694 37.805 39.000 -0.835 0.000 0.968 273 F HN -0.121 nan 8.300 nan 0.000 0.478 274 V N 2.053 121.679 119.914 -0.479 0.000 2.220 274 V HA -0.308 3.812 4.120 0.001 0.000 0.250 274 V C -0.291 175.582 176.094 -0.368 0.000 1.056 274 V CA 2.947 64.951 62.300 -0.493 0.000 1.016 274 V CB -2.138 29.398 31.823 -0.478 0.000 0.639 274 V HN 0.337 nan 8.190 nan 0.000 0.446 275 P HA -0.021 nan 4.420 nan 0.000 0.225 275 P C 1.720 178.935 177.300 -0.143 0.000 1.156 275 P CA 1.121 64.119 63.100 -0.170 0.000 0.787 275 P CB 0.110 31.740 31.700 -0.116 0.000 0.802 276 V N 0.288 120.113 119.914 -0.147 0.000 2.591 276 V HA -0.118 4.002 4.120 0.001 0.000 0.249 276 V C 2.570 178.679 176.094 0.025 0.000 1.053 276 V CA 2.211 64.495 62.300 -0.028 0.000 1.068 276 V CB -1.668 30.171 31.823 0.027 0.000 0.689 276 V HN 0.164 nan 8.190 nan 0.000 0.462 277 T N 0.308 114.709 114.554 -0.254 0.000 2.812 277 T HA -0.050 4.301 4.350 0.001 0.000 0.264 277 T C 1.962 176.600 174.700 -0.104 0.000 1.042 277 T CA 1.392 63.322 62.100 -0.284 0.000 1.140 277 T CB -0.537 67.826 68.868 -0.842 0.000 0.870 277 T HN 0.585 nan 8.240 nan 0.000 0.445 278 G N 2.203 110.906 108.800 -0.162 0.000 2.514 278 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 278 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 278 G C 1.430 176.309 174.900 -0.036 0.000 1.198 278 G CA 0.484 45.525 45.100 -0.099 0.000 0.780 278 G HN 0.366 nan 8.290 nan 0.000 0.565 279 L N -1.156 120.035 121.223 -0.053 0.000 2.131 279 L HA -0.064 4.277 4.340 0.001 0.000 0.210 279 L C 2.619 179.440 176.870 -0.081 0.000 1.092 279 L CA 1.229 56.019 54.840 -0.083 0.000 0.759 279 L CB -0.826 41.142 42.059 -0.152 0.000 0.903 279 L HN 0.393 nan 8.230 nan 0.000 0.435 280 W N -0.417 120.849 121.300 -0.056 0.000 2.381 280 W HA -0.192 4.469 4.660 0.001 0.000 0.301 280 W C 2.716 179.249 176.519 0.025 0.000 1.205 280 W CA 0.708 58.037 57.345 -0.025 0.000 1.285 280 W CB -0.120 29.313 29.460 -0.044 0.000 1.133 280 W HN 0.042 nan 8.180 nan 0.000 0.521 281 M N -0.083 119.678 119.600 0.268 0.000 2.086 281 M HA -0.166 4.315 4.480 0.001 0.000 0.261 281 M C 2.332 178.812 176.300 0.300 0.000 1.067 281 M CA 2.086 57.573 55.300 0.312 0.000 1.116 281 M CB -2.174 30.591 32.600 0.275 0.000 1.348 281 M HN 0.123 nan 8.290 nan 0.000 0.407 282 S N 0.642 116.463 115.700 0.202 0.000 2.419 282 S HA -0.072 4.399 4.470 0.001 0.000 0.235 282 S C 2.048 176.818 174.600 0.283 0.000 1.019 282 S CA 1.222 59.587 58.200 0.274 0.000 0.982 282 S CB -0.562 62.729 63.200 0.152 0.000 0.789 282 S HN 0.424 nan 8.310 nan 0.000 0.490 283 A N 2.216 125.102 122.820 0.110 0.000 1.854 283 A HA 0.178 4.498 4.320 0.001 0.000 0.214 283 A C 2.225 179.818 177.584 0.015 0.000 1.192 283 A CA 1.239 53.282 52.037 0.010 0.000 0.611 283 A CB -0.857 18.060 19.000 -0.138 0.000 0.832 283 A HN 0.550 nan 8.150 nan 0.000 0.442 284 I N 0.033 120.605 120.570 0.003 0.000 2.151 284 I HA -0.299 3.871 4.170 0.001 0.000 0.243 284 I C 2.709 178.682 176.117 -0.240 0.000 1.080 284 I CA 1.342 62.545 61.300 -0.162 0.000 1.339 284 I CB -0.818 36.985 38.000 -0.328 0.000 1.039 284 I HN 0.426 nan 8.210 nan 0.000 0.409 285 G N 0.408 109.164 108.800 -0.074 0.000 2.469 285 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 285 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 285 G C 1.689 176.614 174.900 0.043 0.000 1.150 285 G CA 1.104 46.357 45.100 0.256 0.000 0.763 285 G HN 0.286 nan 8.290 nan 0.000 0.561 286 V N 0.230 120.093 119.914 -0.084 0.000 2.453 286 V HA -0.104 4.016 4.120 0.001 0.000 0.247 286 V C 2.979 179.028 176.094 -0.075 0.000 1.048 286 V CA 1.112 63.263 62.300 -0.248 0.000 1.049 286 V CB -0.016 31.670 31.823 -0.229 0.000 0.672 286 V HN 0.238 nan 8.190 nan 0.000 0.457 287 V N 1.093 120.982 119.914 -0.043 0.000 2.568 287 V HA -0.205 3.915 4.120 0.001 0.000 0.253 287 V C 2.437 178.520 176.094 -0.018 0.000 1.072 287 V CA 2.129 64.421 62.300 -0.013 0.000 1.084 287 V CB -1.097 30.712 31.823 -0.023 0.000 0.676 287 V HN 0.630 nan 8.190 nan 0.000 0.469 288 G N -1.056 107.719 108.800 -0.042 0.000 2.494 288 G HA2 -0.049 3.911 3.960 0.001 0.000 0.216 288 G HA3 -0.049 3.911 3.960 0.001 0.000 0.216 288 G C 1.421 176.318 174.900 -0.005 0.000 1.140 288 G CA 0.078 45.169 45.100 -0.016 0.000 0.801 288 G HN 0.470 nan 8.290 nan 0.000 0.536 289 L N 0.741 121.927 121.223 -0.062 0.000 2.465 289 L HA 0.064 4.404 4.340 0.001 0.000 0.224 289 L C 3.193 180.085 176.870 0.038 0.000 1.145 289 L CA 0.496 55.257 54.840 -0.132 0.000 0.834 289 L CB -0.241 41.483 42.059 -0.558 0.000 0.944 289 L HN 0.308 nan 8.230 nan 0.000 0.451 290 A N 0.393 123.261 122.820 0.080 0.000 1.877 290 A HA -0.154 4.166 4.320 0.001 0.000 0.216 290 A C 1.829 179.375 177.584 -0.063 0.000 1.186 290 A CA 1.227 53.255 52.037 -0.014 0.000 0.620 290 A CB -0.373 18.625 19.000 -0.002 0.000 0.822 290 A HN 0.285 nan 8.150 nan 0.000 0.443 291 L N -0.627 120.583 121.223 -0.022 0.000 2.599 291 L HA 0.088 4.429 4.340 0.001 0.000 0.230 291 L C 0.417 177.287 176.870 0.001 0.000 1.141 291 L CA 0.736 55.564 54.840 -0.021 0.000 0.877 291 L CB -1.928 40.125 42.059 -0.010 0.000 1.009 291 L HN 0.493 nan 8.230 nan 0.000 0.447 292 N N -0.879 117.841 118.700 0.033 0.000 2.828 292 N HA -0.232 4.509 4.740 0.001 0.000 0.248 292 N C 0.365 175.919 175.510 0.073 0.000 1.044 292 N CA 0.547 53.644 53.050 0.079 0.000 0.851 292 N CB -1.616 36.883 38.487 0.021 0.000 1.136 292 N HN 0.270 nan 8.380 nan 0.000 0.572 293 L N 1.693 122.951 121.223 0.058 0.000 2.436 293 L HA 0.035 4.375 4.340 0.001 0.000 0.244 293 L C 1.354 178.289 176.870 0.108 0.000 1.396 293 L CA -0.003 54.878 54.840 0.069 0.000 1.217 293 L CB -0.333 41.759 42.059 0.055 0.000 1.420 293 L HN 0.116 nan 8.230 nan 0.000 0.434 294 R N -0.556 120.027 120.500 0.139 0.000 2.574 294 R HA 0.240 4.581 4.340 0.001 0.000 0.266 294 R C 0.316 176.731 176.300 0.193 0.000 1.157 294 R CA -0.633 55.586 56.100 0.199 0.000 1.187 294 R CB 0.571 31.032 30.300 0.268 0.000 1.179 294 R HN 0.080 nan 8.270 nan 0.000 0.600 295 S N -0.053 115.777 115.700 0.216 0.000 2.460 295 S HA 0.088 4.559 4.470 0.001 0.000 0.211 295 S C 0.158 174.794 174.600 0.060 0.000 1.312 295 S CA -0.764 57.500 58.200 0.107 0.000 1.256 295 S CB -0.476 62.787 63.200 0.106 0.000 1.086 295 S HN 0.605 nan 8.310 nan 0.000 0.507 296 Y N 2.661 122.963 120.300 0.004 0.000 2.184 296 Y HA 0.042 4.593 4.550 0.001 0.000 0.290 296 Y C 0.745 176.646 175.900 0.002 0.000 1.129 296 Y CA 1.845 59.949 58.100 0.007 0.000 1.144 296 Y CB 0.207 38.672 38.460 0.008 0.000 0.995 296 Y HN 0.626 nan 8.280 nan 0.000 0.513 297 D N -2.177 118.218 120.400 -0.008 0.000 2.566 297 D HA 0.236 4.876 4.640 0.001 0.000 0.254 297 D C -1.809 174.380 176.300 -0.186 0.000 1.090 297 D CA -0.692 53.327 54.000 0.032 0.000 1.034 297 D CB 0.565 41.505 40.800 0.234 0.000 1.434 297 D HN -0.116 nan 8.370 nan 0.000 0.509 298 F N 0.272 120.268 119.950 0.077 0.000 2.403 298 F HA 0.410 4.937 4.527 0.001 0.000 0.355 298 F C 1.352 177.171 175.800 0.031 0.000 1.119 298 F CA -0.954 57.002 58.000 -0.073 0.000 1.007 298 F CB 1.289 40.080 39.000 -0.348 0.000 1.194 298 F HN 0.304 nan 8.300 nan 0.000 0.443 299 I N 1.000 121.692 120.570 0.203 0.000 2.208 299 I HA -0.296 3.874 4.170 0.001 0.000 0.245 299 I C 2.330 178.520 176.117 0.121 0.000 1.097 299 I CA 1.667 63.055 61.300 0.147 0.000 1.363 299 I CB -0.338 37.723 38.000 0.101 0.000 1.051 299 I HN 0.648 nan 8.210 nan 0.000 0.413 300 S N 0.505 116.262 115.700 0.095 0.000 2.400 300 S HA -0.239 4.232 4.470 0.001 0.000 0.232 300 S C 1.940 176.558 174.600 0.030 0.000 1.025 300 S CA 0.981 59.201 58.200 0.033 0.000 0.993 300 S CB -0.415 62.782 63.200 -0.005 0.000 0.808 300 S HN 0.450 nan 8.310 nan 0.000 0.478 301 Q N 0.878 120.744 119.800 0.109 0.000 2.046 301 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 301 Q C 2.298 178.452 176.000 0.257 0.000 0.975 301 Q CA 1.292 57.227 55.803 0.221 0.000 0.836 301 Q CB -0.427 28.500 28.738 0.315 0.000 0.896 301 Q HN 0.609 nan 8.270 nan 0.000 0.428 302 E N 0.738 121.090 120.200 0.254 0.000 2.077 302 E HA -0.103 4.248 4.350 0.001 0.000 0.193 302 E C 2.173 178.836 176.600 0.105 0.000 0.989 302 E CA 0.638 57.154 56.400 0.194 0.000 0.800 302 E CB -0.284 29.523 29.700 0.179 0.000 0.746 302 E HN 0.389 nan 8.360 nan 0.000 0.452 303 I N 0.541 121.151 120.570 0.066 0.000 2.226 303 I HA -0.261 3.910 4.170 0.001 0.000 0.245 303 I C 2.752 178.854 176.117 -0.025 0.000 1.100 303 I CA 1.120 62.430 61.300 0.017 0.000 1.374 303 I CB -0.225 37.777 38.000 0.002 0.000 1.057 303 I HN 0.022 nan 8.210 nan 0.000 0.413 304 R N 1.155 121.605 120.500 -0.083 0.000 2.115 304 R HA -0.109 4.231 4.340 0.001 0.000 0.230 304 R C 2.283 178.524 176.300 -0.097 0.000 1.111 304 R CA 1.308 57.284 56.100 -0.206 0.000 0.976 304 R CB -0.150 29.819 30.300 -0.552 0.000 0.870 304 R HN 0.341 nan 8.270 nan 0.000 0.445 305 A N 0.400 123.257 122.820 0.061 0.000 2.015 305 A HA 0.005 4.325 4.320 0.001 0.000 0.219 305 A C 2.204 179.837 177.584 0.082 0.000 1.163 305 A CA 1.323 53.463 52.037 0.172 0.000 0.646 305 A CB -0.459 18.678 19.000 0.227 0.000 0.806 305 A HN 0.513 nan 8.150 nan 0.000 0.448 306 A N 0.414 123.262 122.820 0.047 0.000 1.840 306 A HA -0.125 4.195 4.320 0.001 0.000 0.214 306 A C 1.903 179.494 177.584 0.013 0.000 1.198 306 A CA 1.453 53.506 52.037 0.027 0.000 0.608 306 A CB -0.575 18.437 19.000 0.020 0.000 0.839 306 A HN 0.587 nan 8.150 nan 0.000 0.443 307 E N -0.425 119.774 120.200 -0.002 0.000 2.106 307 E HA -0.123 4.228 4.350 0.001 0.000 0.192 307 E C -0.090 176.507 176.600 -0.005 0.000 0.984 307 E CA 0.968 57.362 56.400 -0.011 0.000 0.806 307 E CB -0.074 29.610 29.700 -0.028 0.000 0.750 307 E HN 0.552 nan 8.360 nan 0.000 0.458 308 D N 0.030 120.430 120.400 0.000 0.000 2.453 308 D HA 0.125 4.765 4.640 0.001 0.000 0.238 308 D C -2.217 174.124 176.300 0.068 0.000 1.088 308 D CA -2.680 51.334 54.000 0.023 0.000 0.854 308 D CB 1.519 42.320 40.800 0.003 0.000 1.076 308 D HN -0.268 nan 8.370 nan 0.000 0.533 309 P HA 0.040 nan 4.420 nan 0.000 0.239 309 P C 0.183 177.512 177.300 0.049 0.000 1.184 309 P CA 0.652 63.779 63.100 0.044 0.000 0.760 309 P CB 0.348 32.060 31.700 0.020 0.000 0.884 310 E N -2.102 118.142 120.200 0.073 0.000 2.498 310 E HA 0.089 4.440 4.350 0.001 0.000 0.203 310 E C -0.143 176.514 176.600 0.094 0.000 1.013 310 E CA -0.422 56.012 56.400 0.057 0.000 0.927 310 E CB 0.075 29.800 29.700 0.041 0.000 1.012 310 E HN 0.177 nan 8.360 nan 0.000 0.482 311 F N 2.748 122.685 119.950 -0.022 0.000 2.444 311 F HA 0.185 4.712 4.527 0.001 0.000 0.360 311 F C -0.128 175.658 175.800 -0.024 0.000 1.106 311 F CA -0.301 57.688 58.000 -0.019 0.000 1.170 311 F CB 0.515 39.512 39.000 -0.005 0.000 1.113 311 F HN -0.226 nan 8.300 nan 0.000 0.521 312 E N 4.941 124.801 120.200 -0.567 0.000 2.260 312 E HA 0.397 4.747 4.350 0.001 0.000 0.266 312 E C -1.321 174.938 176.600 -0.569 0.000 0.887 312 E CA -0.641 55.463 56.400 -0.493 0.000 0.777 312 E CB 1.380 30.912 29.700 -0.281 0.000 1.205 312 E HN 0.667 nan 8.360 nan 0.000 0.414 313 T N 0.529 114.799 114.554 -0.474 0.000 2.926 313 T HA 0.356 4.706 4.350 0.001 0.000 0.289 313 T C 0.505 175.109 174.700 -0.159 0.000 1.054 313 T CA -0.680 61.245 62.100 -0.291 0.000 1.015 313 T CB 0.634 69.411 68.868 -0.152 0.000 1.167 313 T HN 0.350 nan 8.240 nan 0.000 0.526 314 F N 0.208 120.129 119.950 -0.048 0.000 2.494 314 F HA 0.078 4.606 4.527 0.001 0.000 0.298 314 F C 1.867 177.686 175.800 0.032 0.000 1.106 314 F CA 0.609 58.596 58.000 -0.021 0.000 1.452 314 F CB -0.582 38.409 39.000 -0.015 0.000 1.085 314 F HN 0.766 nan 8.300 nan 0.000 0.569 315 Y N 0.684 121.036 120.300 0.087 0.000 2.176 315 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 315 Y C 2.774 178.681 175.900 0.012 0.000 1.122 315 Y CA 1.933 60.073 58.100 0.067 0.000 1.128 315 Y CB -1.094 37.430 38.460 0.107 0.000 1.005 315 Y HN 0.074 nan 8.280 nan 0.000 0.509 316 T N -0.998 113.447 114.554 -0.181 0.000 2.699 316 T HA -0.257 4.093 4.350 0.001 0.000 0.268 316 T C 1.876 176.430 174.700 -0.244 0.000 1.036 316 T CA 2.051 63.965 62.100 -0.310 0.000 1.147 316 T CB -0.560 68.230 68.868 -0.130 0.000 0.862 316 T HN 0.404 nan 8.240 nan 0.000 0.446 317 K N 0.882 121.186 120.400 -0.159 0.000 2.044 317 K HA -0.157 4.164 4.320 0.001 0.000 0.210 317 K C 2.543 179.077 176.600 -0.109 0.000 1.049 317 K CA 1.859 58.072 56.287 -0.123 0.000 0.927 317 K CB -0.300 32.143 32.500 -0.094 0.000 0.713 317 K HN 0.338 nan 8.250 nan 0.000 0.443 318 N N 0.977 119.620 118.700 -0.095 0.000 2.069 318 N HA -0.147 4.594 4.740 0.001 0.000 0.191 318 N C 1.828 177.238 175.510 -0.166 0.000 1.031 318 N CA 1.080 54.072 53.050 -0.097 0.000 0.852 318 N CB -0.385 38.066 38.487 -0.060 0.000 1.018 318 N HN 0.122 nan 8.380 nan 0.000 0.423 319 L N 0.659 121.714 121.223 -0.280 0.000 2.081 319 L HA -0.167 4.173 4.340 0.001 0.000 0.212 319 L C 2.171 178.945 176.870 -0.161 0.000 1.080 319 L CA 0.856 55.529 54.840 -0.278 0.000 0.754 319 L CB -0.394 41.426 42.059 -0.398 0.000 0.893 319 L HN 0.193 nan 8.230 nan 0.000 0.433 320 L N -0.845 120.288 121.223 -0.151 0.000 2.141 320 L HA -0.209 4.132 4.340 0.001 0.000 0.209 320 L C 2.466 179.272 176.870 -0.107 0.000 1.094 320 L CA 0.933 55.704 54.840 -0.115 0.000 0.763 320 L CB -0.290 41.706 42.059 -0.106 0.000 0.908 320 L HN 0.295 nan 8.230 nan 0.000 0.437 321 L N -0.362 120.797 121.223 -0.106 0.000 2.083 321 L HA -0.207 4.133 4.340 0.001 0.000 0.209 321 L C 2.366 179.172 176.870 -0.106 0.000 1.083 321 L CA 0.926 55.706 54.840 -0.099 0.000 0.752 321 L CB -0.561 41.450 42.059 -0.079 0.000 0.899 321 L HN 0.366 nan 8.230 nan 0.000 0.433 322 N N 0.153 118.787 118.700 -0.109 0.000 2.084 322 N HA -0.206 4.534 4.740 0.001 0.000 0.190 322 N C 1.777 177.179 175.510 -0.180 0.000 1.030 322 N CA 1.265 54.237 53.050 -0.129 0.000 0.849 322 N CB -0.215 38.231 38.487 -0.069 0.000 1.012 322 N HN 0.305 nan 8.380 nan 0.000 0.423 323 E N 0.084 120.198 120.200 -0.143 0.000 2.097 323 E HA -0.124 4.226 4.350 0.001 0.000 0.196 323 E C 1.991 178.525 176.600 -0.110 0.000 1.000 323 E CA 1.486 57.795 56.400 -0.151 0.000 0.804 323 E CB -0.517 29.117 29.700 -0.110 0.000 0.740 323 E HN 0.459 nan 8.360 nan 0.000 0.454 324 G N 0.328 109.083 108.800 -0.075 0.000 2.402 324 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 324 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 324 G C 1.589 176.501 174.900 0.021 0.000 1.162 324 G CA 0.676 45.768 45.100 -0.012 0.000 0.777 324 G HN 0.162 nan 8.290 nan 0.000 0.539 325 I N 0.221 120.748 120.570 -0.072 0.000 2.163 325 I HA -0.190 3.980 4.170 0.001 0.000 0.243 325 I C 3.092 179.168 176.117 -0.068 0.000 1.085 325 I CA 1.105 62.375 61.300 -0.050 0.000 1.347 325 I CB -0.225 37.719 38.000 -0.093 0.000 1.044 325 I HN 0.110 nan 8.210 nan 0.000 0.408 326 R N 0.727 121.048 120.500 -0.297 0.000 2.073 326 R HA -0.139 4.201 4.340 0.001 0.000 0.234 326 R C 2.454 178.691 176.300 -0.105 0.000 1.134 326 R CA 1.608 57.428 56.100 -0.468 0.000 0.952 326 R CB -0.561 29.246 30.300 -0.821 0.000 0.850 326 R HN 0.367 nan 8.270 nan 0.000 0.433 327 A N 0.268 123.057 122.820 -0.052 0.000 1.902 327 A HA -0.155 4.165 4.320 0.001 0.000 0.217 327 A C 1.501 179.166 177.584 0.134 0.000 1.181 327 A CA 1.079 53.108 52.037 -0.013 0.000 0.623 327 A CB -0.651 18.310 19.000 -0.065 0.000 0.818 327 A HN 0.424 nan 8.150 nan 0.000 0.443 328 W N -1.370 119.942 121.300 0.021 0.000 2.770 328 W HA 0.278 4.938 4.660 0.001 0.000 0.256 328 W C 2.171 178.745 176.519 0.092 0.000 1.291 328 W CA 0.800 58.184 57.345 0.064 0.000 1.396 328 W CB -0.109 29.369 29.460 0.030 0.000 1.114 328 W HN 0.331 nan 8.180 nan 0.000 0.637 329 M N -0.325 119.452 119.600 0.294 0.000 2.556 329 M HA 0.119 4.600 4.480 0.001 0.000 0.259 329 M C 2.367 178.822 176.300 0.259 0.000 1.175 329 M CA 1.419 56.880 55.300 0.269 0.000 1.202 329 M CB -0.502 32.269 32.600 0.285 0.000 1.298 329 M HN -0.114 nan 8.290 nan 0.000 0.492 330 A N 1.507 124.496 122.820 0.281 0.000 1.957 330 A HA -0.237 4.083 4.320 0.001 0.000 0.224 330 A C -0.601 177.121 177.584 0.230 0.000 1.287 330 A CA 2.522 54.723 52.037 0.274 0.000 0.682 330 A CB -2.406 16.665 19.000 0.120 0.000 0.833 330 A HN 0.432 nan 8.150 nan 0.000 0.482 331 P HA -0.169 nan 4.420 nan 0.000 0.213 331 P C 1.274 178.614 177.300 0.067 0.000 1.170 331 P CA 1.767 64.874 63.100 0.011 0.000 0.902 331 P CB -0.118 31.503 31.700 -0.131 0.000 0.789 332 Q N -1.930 117.926 119.800 0.093 0.000 2.360 332 Q HA -0.011 4.330 4.340 0.001 0.000 0.202 332 Q C 1.025 177.122 176.000 0.161 0.000 0.915 332 Q CA 0.409 56.272 55.803 0.100 0.000 0.943 332 Q CB -0.095 28.706 28.738 0.105 0.000 1.064 332 Q HN 0.217 nan 8.270 nan 0.000 0.511 333 D N -0.063 120.470 120.400 0.221 0.000 2.392 333 D HA -0.012 4.628 4.640 0.001 0.000 0.206 333 D C 0.215 176.753 176.300 0.396 0.000 1.046 333 D CA 0.505 54.687 54.000 0.304 0.000 0.865 333 D CB 0.597 41.613 40.800 0.360 0.000 0.969 333 D HN 0.031 nan 8.370 nan 0.000 0.509 334 Q N -0.187 119.780 119.800 0.277 0.000 2.563 334 Q HA 0.208 4.549 4.340 0.001 0.000 0.367 334 Q C -2.089 173.682 176.000 -0.382 0.000 0.845 334 Q CA -1.352 54.507 55.803 0.093 0.000 1.077 334 Q CB 1.696 30.556 28.738 0.204 0.000 1.409 334 Q HN 0.086 nan 8.270 nan 0.000 0.396 335 P HA -0.289 nan 4.420 nan 0.000 0.220 335 P C 1.046 178.117 177.300 -0.383 0.000 1.155 335 P CA 1.587 64.542 63.100 -0.241 0.000 0.880 335 P CB -0.091 31.520 31.700 -0.147 0.000 0.790 336 H N -1.290 117.537 119.070 -0.406 0.000 2.557 336 H HA -0.019 4.538 4.556 0.001 0.000 0.287 336 H C 0.972 176.071 175.328 -0.382 0.000 1.043 336 H CA 0.899 56.708 56.048 -0.397 0.000 1.226 336 H CB -0.705 28.766 29.762 -0.485 0.000 1.361 336 H HN 0.250 nan 8.280 nan 0.000 0.592 337 E N 0.972 120.663 120.200 -0.848 0.000 2.474 337 E HA -0.011 4.339 4.350 0.001 0.000 0.195 337 E C 0.014 176.109 176.600 -0.843 0.000 1.039 337 E CA -0.278 55.544 56.400 -0.962 0.000 0.881 337 E CB 0.023 28.716 29.700 -1.679 0.000 0.970 337 E HN 0.401 nan 8.360 nan 0.000 0.486 338 N N 1.432 119.807 118.700 -0.541 0.000 2.689 338 N HA -0.214 4.527 4.740 0.001 0.000 0.263 338 N C -0.738 174.577 175.510 -0.326 0.000 0.987 338 N CA 0.794 53.638 53.050 -0.344 0.000 0.782 338 N CB -1.484 36.858 38.487 -0.242 0.000 0.903 338 N HN 0.062 nan 8.380 nan 0.000 0.547 339 F N -0.209 119.555 119.950 -0.310 0.000 2.429 339 F HA 0.306 4.833 4.527 0.001 0.000 0.348 339 F C 1.108 176.607 175.800 -0.502 0.000 1.109 339 F CA -0.533 57.177 58.000 -0.484 0.000 1.232 339 F CB 1.051 39.582 39.000 -0.782 0.000 1.157 339 F HN -0.119 nan 8.300 nan 0.000 0.564 340 V N 5.076 124.855 119.914 -0.224 0.000 2.509 340 V HA 0.271 4.392 4.120 0.001 0.000 0.289 340 V C -1.135 174.965 176.094 0.011 0.000 1.026 340 V CA -0.713 61.499 62.300 -0.147 0.000 0.872 340 V CB 1.060 32.858 31.823 -0.041 0.000 1.017 340 V HN 0.364 nan 8.190 nan 0.000 0.436 341 F N 4.742 124.654 119.950 -0.063 0.000 2.311 341 F HA 0.563 5.091 4.527 0.001 0.000 0.371 341 F C -1.888 173.832 175.800 -0.133 0.000 1.083 341 F CA -3.570 54.358 58.000 -0.120 0.000 1.113 341 F CB 0.821 39.700 39.000 -0.202 0.000 1.349 341 F HN 0.299 nan 8.300 nan 0.000 0.470 342 P HA 0.001 nan 4.420 nan 0.000 0.264 342 P C 1.001 178.281 177.300 -0.032 0.000 1.179 342 P CA 0.280 63.386 63.100 0.010 0.000 0.763 342 P CB 0.808 32.513 31.700 0.009 0.000 0.806 343 E N 1.823 121.992 120.200 -0.050 0.000 2.187 343 E HA -0.293 4.057 4.350 0.001 0.000 0.199 343 E C 1.508 178.074 176.600 -0.056 0.000 1.004 343 E CA 1.589 57.946 56.400 -0.073 0.000 0.813 343 E CB 0.021 29.696 29.700 -0.042 0.000 0.736 343 E HN 0.685 nan 8.360 nan 0.000 0.468 344 E N 0.309 120.486 120.200 -0.037 0.000 2.347 344 E HA -0.089 4.261 4.350 0.001 0.000 0.196 344 E C 1.924 178.496 176.600 -0.046 0.000 1.008 344 E CA 0.658 57.040 56.400 -0.030 0.000 0.852 344 E CB 0.145 29.832 29.700 -0.022 0.000 0.783 344 E HN 0.096 nan 8.360 nan 0.000 0.505 345 V N 0.764 120.636 119.914 -0.071 0.000 3.354 345 V HA 0.065 4.186 4.120 0.001 0.000 0.258 345 V C 0.496 176.500 176.094 -0.150 0.000 1.159 345 V CA 0.040 62.274 62.300 -0.111 0.000 1.125 345 V CB 0.049 31.796 31.823 -0.128 0.000 0.774 345 V HN 0.165 nan 8.190 nan 0.000 0.464 346 L N 4.182 125.320 121.223 -0.141 0.000 2.530 346 L HA 0.280 4.620 4.340 0.001 0.000 0.273 346 L C -1.774 175.127 176.870 0.051 0.000 1.141 346 L CA -1.735 53.017 54.840 -0.147 0.000 0.905 346 L CB 0.315 42.181 42.059 -0.321 0.000 1.202 346 L HN 0.174 nan 8.230 nan 0.000 0.473 347 P HA 0.112 nan 4.420 nan 0.000 0.264 347 P C -0.936 176.497 177.300 0.222 0.000 1.193 347 P CA 0.000 63.164 63.100 0.107 0.000 0.763 347 P CB 0.517 32.243 31.700 0.045 0.000 0.810 348 R N 1.529 122.101 120.500 0.119 0.000 2.594 348 R HA 0.545 4.885 4.340 0.001 0.000 0.265 348 R C 0.440 176.753 176.300 0.021 0.000 1.070 348 R CA -0.904 55.249 56.100 0.088 0.000 0.909 348 R CB 1.470 31.867 30.300 0.162 0.000 1.243 348 R HN 0.497 nan 8.270 nan 0.000 0.455 349 G N 0.832 109.621 108.800 -0.018 0.000 2.489 349 G HA2 0.025 3.985 3.960 0.001 0.000 0.271 349 G HA3 0.025 3.985 3.960 0.001 0.000 0.271 349 G C -0.279 174.613 174.900 -0.013 0.000 1.427 349 G CA -0.335 44.749 45.100 -0.026 0.000 1.057 349 G HN 0.522 nan 8.290 nan 0.000 0.532 350 N N -1.355 117.333 118.700 -0.019 0.000 2.513 350 N HA 0.396 5.136 4.740 0.001 0.000 0.274 350 N C 1.170 176.673 175.510 -0.011 0.000 1.189 350 N CA 1.079 54.122 53.050 -0.011 0.000 0.975 350 N CB 1.130 39.608 38.487 -0.015 0.000 1.157 350 N HN 1.116 nan 8.380 nan 0.000 0.465 351 A N 1.196 124.015 122.820 -0.003 0.000 1.696 351 A HA -0.302 4.018 4.320 0.001 0.000 0.226 351 A C 0.516 178.099 177.584 -0.002 0.000 0.363 351 A CA 1.727 53.763 52.037 -0.002 0.000 1.098 351 A CB -2.243 16.752 19.000 -0.008 0.000 1.457 351 A HN 0.560 nan 8.150 nan 0.000 0.714 352 L N 0.000 121.213 121.223 -0.017 0.000 2.949 352 L HA 0.000 4.340 4.340 0.001 0.000 0.249 352 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 352 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502