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 1h5w_1_C DATA FIRST_RESID 18 DATA SEQUENCE QKRNRWFIHY LNYLQSLAYQ LFEWENLPPT INPSFLEKSI HQFGYVGFYK DATA SEQUENCE DPVISYIACN GALSGQRDVY NQATVFRAAS PVYQKEFKLY NYRDMKEEDM DATA SEQUENCE GVVIYNNDMA FPTTPTLELF AAELAELKEI ISVNQNAQKT PVLIRANDNN DATA SEQUENCE QLSLKQVYNQ YEGNAPVIFA HEALDSDSIE VFKTDAPYVV DKLNAQKNAV DATA SEQUENCE WNEMMTFLGI KNAXXXXXXX XXXXXXXXND EQIESSGTVF LKSREEACEK DATA SEQUENCE INELYGLNVK VKFRYD 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 176.057 176.000 0.095 0.000 1.003 18 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 18 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 19 K N 1.430 121.901 120.400 0.120 0.000 2.228 19 K HA 0.093 4.413 4.320 0.000 0.000 0.202 19 K C 2.156 178.944 176.600 0.313 0.000 1.051 19 K CA 0.946 57.348 56.287 0.192 0.000 0.960 19 K CB 0.239 32.849 32.500 0.183 0.000 0.743 19 K HN 0.189 nan 8.250 nan 0.000 0.458 20 R N 0.456 121.095 120.500 0.231 0.000 2.090 20 R HA -0.041 4.299 4.340 0.000 0.000 0.228 20 R C 1.603 178.086 176.300 0.305 0.000 1.110 20 R CA 1.346 57.606 56.100 0.268 0.000 0.973 20 R CB -0.038 30.354 30.300 0.153 0.000 0.869 20 R HN 0.208 nan 8.270 nan 0.000 0.440 21 N N 0.856 119.681 118.700 0.208 0.000 2.120 21 N HA -0.205 4.535 4.740 0.000 0.000 0.188 21 N C 1.770 177.425 175.510 0.241 0.000 1.024 21 N CA 1.167 54.348 53.050 0.218 0.000 0.852 21 N CB -0.343 38.217 38.487 0.122 0.000 1.003 21 N HN 0.142 nan 8.380 nan 0.000 0.424 22 R N 0.381 120.966 120.500 0.141 0.000 2.083 22 R HA -0.103 4.237 4.340 0.000 0.000 0.237 22 R C 1.863 178.117 176.300 -0.076 0.000 1.137 22 R CA 1.482 57.574 56.100 -0.014 0.000 0.951 22 R CB -0.705 29.524 30.300 -0.119 0.000 0.851 22 R HN 0.306 nan 8.270 nan 0.000 0.434 23 W N -0.787 120.574 121.300 0.101 0.000 2.436 23 W HA -0.003 4.657 4.660 0.000 0.000 0.284 23 W C 1.891 178.537 176.519 0.210 0.000 1.225 23 W CA 0.655 58.051 57.345 0.085 0.000 1.271 23 W CB -0.448 29.099 29.460 0.144 0.000 1.114 23 W HN 0.096 nan 8.180 nan 0.000 0.559 24 F N 0.961 121.115 119.950 0.340 0.000 2.102 24 F HA -0.211 4.316 4.527 0.000 0.000 0.298 24 F C 1.986 177.904 175.800 0.197 0.000 1.105 24 F CA 1.804 59.977 58.000 0.289 0.000 1.239 24 F CB -0.752 38.361 39.000 0.188 0.000 0.991 24 F HN -0.217 nan 8.300 nan 0.000 0.474 25 I N -0.304 120.273 120.570 0.012 0.000 2.286 25 I HA -0.315 3.855 4.170 0.000 0.000 0.248 25 I C 2.480 178.498 176.117 -0.166 0.000 1.115 25 I CA 1.717 62.935 61.300 -0.137 0.000 1.392 25 I CB -0.790 37.209 38.000 -0.001 0.000 1.065 25 I HN 0.281 nan 8.210 nan 0.000 0.418 26 H N 0.645 119.584 119.070 -0.219 0.000 2.293 26 H HA -0.226 4.330 4.556 0.000 0.000 0.300 26 H C 2.137 177.372 175.328 -0.156 0.000 1.082 26 H CA 2.035 57.904 56.048 -0.298 0.000 1.308 26 H CB -0.519 28.903 29.762 -0.566 0.000 1.375 26 H HN 0.318 nan 8.280 nan 0.000 0.495 27 Y N -0.238 120.010 120.300 -0.086 0.000 2.242 27 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 27 Y C 2.802 178.634 175.900 -0.113 0.000 1.137 27 Y CA 0.647 58.742 58.100 -0.010 0.000 1.181 27 Y CB -0.014 38.579 38.460 0.221 0.000 0.989 27 Y HN 0.293 nan 8.280 nan 0.000 0.527 28 L N 0.601 121.731 121.223 -0.156 0.000 2.017 28 L HA -0.234 4.106 4.340 0.000 0.000 0.208 28 L C 1.599 178.356 176.870 -0.189 0.000 1.073 28 L CA 1.913 56.595 54.840 -0.264 0.000 0.745 28 L CB -0.754 40.954 42.059 -0.585 0.000 0.894 28 L HN 0.347 nan 8.230 nan 0.000 0.432 29 N N -0.854 117.738 118.700 -0.178 0.000 2.270 29 N HA -0.220 4.520 4.740 0.000 0.000 0.181 29 N C 1.799 177.265 175.510 -0.074 0.000 1.016 29 N CA 0.996 53.969 53.050 -0.127 0.000 0.870 29 N CB -0.277 38.148 38.487 -0.104 0.000 0.979 29 N HN 0.376 nan 8.380 nan 0.000 0.431 30 Y N 2.143 122.290 120.300 -0.255 0.000 2.133 30 Y HA -0.022 4.528 4.550 0.000 0.000 0.287 30 Y C 2.226 178.059 175.900 -0.112 0.000 1.134 30 Y CA 1.025 59.014 58.100 -0.186 0.000 1.133 30 Y CB -0.730 37.573 38.460 -0.262 0.000 0.987 30 Y HN -0.072 nan 8.280 nan 0.000 0.502 31 L N -0.128 121.031 121.223 -0.107 0.000 2.083 31 L HA -0.268 4.072 4.340 0.000 0.000 0.209 31 L C 2.536 179.176 176.870 -0.384 0.000 1.083 31 L CA 1.578 56.245 54.840 -0.288 0.000 0.752 31 L CB -0.541 41.384 42.059 -0.223 0.000 0.899 31 L HN 0.272 nan 8.230 nan 0.000 0.433 32 Q N -0.536 119.019 119.800 -0.407 0.000 2.079 32 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 32 Q C 2.484 177.941 176.000 -0.904 0.000 0.974 32 Q CA 1.875 57.205 55.803 -0.789 0.000 0.840 32 Q CB -0.093 28.251 28.738 -0.657 0.000 0.898 32 Q HN 0.619 nan 8.270 nan 0.000 0.430 33 S N 0.566 116.031 115.700 -0.391 0.000 2.382 33 S HA -0.131 4.339 4.470 0.000 0.000 0.228 33 S C 1.947 176.455 174.600 -0.153 0.000 1.027 33 S CA 0.851 58.956 58.200 -0.158 0.000 0.991 33 S CB -0.475 62.734 63.200 0.015 0.000 0.823 33 S HN 0.274 nan 8.310 nan 0.000 0.469 34 L N 1.238 122.329 121.223 -0.221 0.000 2.072 34 L HA 0.041 4.381 4.340 0.000 0.000 0.205 34 L C 3.242 179.945 176.870 -0.278 0.000 1.079 34 L CA 1.123 55.830 54.840 -0.221 0.000 0.752 34 L CB -0.875 41.002 42.059 -0.303 0.000 0.906 34 L HN 0.467 nan 8.230 nan 0.000 0.436 35 A N -0.505 122.064 122.820 -0.419 0.000 1.877 35 A HA -0.226 4.094 4.320 0.000 0.000 0.216 35 A C 2.065 179.390 177.584 -0.431 0.000 1.186 35 A CA 1.381 53.113 52.037 -0.507 0.000 0.620 35 A CB -0.870 17.743 19.000 -0.645 0.000 0.822 35 A HN 0.355 nan 8.150 nan 0.000 0.443 36 Y N 0.116 120.201 120.300 -0.358 0.000 2.315 36 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 36 Y C 2.449 178.365 175.900 0.027 0.000 1.154 36 Y CA 1.228 59.249 58.100 -0.133 0.000 1.229 36 Y CB -0.489 37.940 38.460 -0.050 0.000 0.980 36 Y HN 0.536 nan 8.280 nan 0.000 0.540 37 Q N 0.420 120.289 119.800 0.115 0.000 2.360 37 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 37 Q C 1.834 177.848 176.000 0.023 0.000 0.915 37 Q CA 0.192 56.053 55.803 0.095 0.000 0.943 37 Q CB -0.193 28.584 28.738 0.065 0.000 1.064 37 Q HN 0.529 nan 8.270 nan 0.000 0.511 38 L N 0.016 121.188 121.223 -0.086 0.000 2.013 38 L HA -0.112 4.228 4.340 0.000 0.000 0.212 38 L C 0.395 176.979 176.870 -0.476 0.000 1.073 38 L CA 1.300 55.934 54.840 -0.342 0.000 0.753 38 L CB -0.185 41.479 42.059 -0.658 0.000 0.890 38 L HN 0.103 nan 8.230 nan 0.000 0.432 39 F N -1.058 118.935 119.950 0.070 0.000 2.450 39 F HA 0.353 4.880 4.527 0.000 0.000 0.332 39 F C 0.318 176.140 175.800 0.038 0.000 1.093 39 F CA -0.657 57.310 58.000 -0.055 0.000 1.003 39 F CB 1.224 40.127 39.000 -0.162 0.000 1.151 39 F HN -0.157 nan 8.300 nan 0.000 0.474 40 E N 2.378 122.648 120.200 0.118 0.000 2.176 40 E HA 0.310 4.660 4.350 0.000 0.000 0.267 40 E C -1.861 174.748 176.600 0.014 0.000 0.893 40 E CA -0.702 55.777 56.400 0.131 0.000 0.761 40 E CB 1.032 30.789 29.700 0.095 0.000 1.133 40 E HN 0.536 nan 8.360 nan 0.000 0.409 41 W N 2.594 123.936 121.300 0.070 0.000 2.496 41 W HA 0.377 5.037 4.660 0.000 0.000 0.327 41 W C -0.004 176.531 176.519 0.026 0.000 1.086 41 W CA -0.409 56.957 57.345 0.035 0.000 1.222 41 W CB 1.267 30.746 29.460 0.031 0.000 1.304 41 W HN 0.410 nan 8.180 nan 0.000 0.547 42 E N 1.661 121.985 120.200 0.207 0.000 2.312 42 E HA 0.257 4.607 4.350 0.000 0.000 0.267 42 E C -0.308 176.359 176.600 0.112 0.000 0.894 42 E CA -0.856 55.619 56.400 0.125 0.000 0.773 42 E CB 1.525 31.261 29.700 0.059 0.000 1.241 42 E HN 0.407 nan 8.360 nan 0.000 0.432 43 N N 0.549 119.292 118.700 0.073 0.000 2.741 43 N HA -0.184 4.556 4.740 0.000 0.000 0.250 43 N C -0.804 174.726 175.510 0.034 0.000 1.115 43 N CA 0.738 53.813 53.050 0.041 0.000 0.724 43 N CB -1.461 37.041 38.487 0.025 0.000 1.090 43 N HN 0.470 nan 8.380 nan 0.000 0.558 44 L N 0.749 122.009 121.223 0.062 0.000 2.395 44 L HA 0.317 4.657 4.340 0.000 0.000 0.269 44 L C -1.357 175.501 176.870 -0.019 0.000 1.133 44 L CA -1.395 53.471 54.840 0.043 0.000 0.812 44 L CB 0.251 42.355 42.059 0.075 0.000 1.125 44 L HN -0.193 nan 8.230 nan 0.000 0.452 45 P HA -0.009 nan 4.420 nan 0.000 0.266 45 P C -1.913 175.354 177.300 -0.056 0.000 1.193 45 P CA -0.808 62.215 63.100 -0.130 0.000 0.770 45 P CB 0.075 31.605 31.700 -0.284 0.000 0.836 46 P HA -0.144 nan 4.420 nan 0.000 0.225 46 P C 0.794 178.067 177.300 -0.046 0.000 1.148 46 P CA 1.457 64.540 63.100 -0.030 0.000 0.779 46 P CB -0.348 31.338 31.700 -0.022 0.000 0.780 47 T N -3.532 110.987 114.554 -0.059 0.000 3.148 47 T HA 0.129 4.479 4.350 0.000 0.000 0.253 47 T C 0.906 175.529 174.700 -0.129 0.000 1.134 47 T CA -0.078 61.965 62.100 -0.095 0.000 1.051 47 T CB -0.347 68.457 68.868 -0.107 0.000 0.959 47 T HN -0.099 nan 8.240 nan 0.000 0.525 48 I N 3.029 123.539 120.570 -0.099 0.000 2.354 48 I HA 0.347 4.517 4.170 0.000 0.000 0.292 48 I C -0.111 175.977 176.117 -0.049 0.000 0.989 48 I CA -1.115 60.128 61.300 -0.095 0.000 1.188 48 I CB 1.111 39.079 38.000 -0.054 0.000 1.342 48 I HN 0.198 nan 8.210 nan 0.000 0.457 49 N N 9.109 127.784 118.700 -0.042 0.000 2.406 49 N HA 0.186 4.926 4.740 0.000 0.000 0.251 49 N C -1.928 173.623 175.510 0.068 0.000 1.069 49 N CA -1.549 51.511 53.050 0.015 0.000 0.947 49 N CB 1.803 40.298 38.487 0.012 0.000 1.111 49 N HN 0.233 nan 8.380 nan 0.000 0.497 50 P HA -0.091 nan 4.420 nan 0.000 0.216 50 P C 1.111 178.458 177.300 0.079 0.000 1.153 50 P CA 1.227 64.356 63.100 0.049 0.000 0.858 50 P CB 0.373 32.137 31.700 0.107 0.000 0.789 51 S N -1.272 114.491 115.700 0.105 0.000 2.355 51 S HA -0.147 4.323 4.470 0.000 0.000 0.222 51 S C 1.649 176.287 174.600 0.063 0.000 1.031 51 S CA 0.967 59.224 58.200 0.096 0.000 0.993 51 S CB -1.241 62.016 63.200 0.094 0.000 0.859 51 S HN 0.149 nan 8.310 nan 0.000 0.453 52 F N 2.203 122.129 119.950 -0.040 0.000 2.161 52 F HA -0.108 4.419 4.527 0.000 0.000 0.300 52 F C 1.869 177.636 175.800 -0.055 0.000 1.089 52 F CA 0.875 58.844 58.000 -0.051 0.000 1.282 52 F CB -0.344 38.632 39.000 -0.041 0.000 1.010 52 F HN 0.130 nan 8.300 nan 0.000 0.485 53 L N 0.676 121.923 121.223 0.040 0.000 1.994 53 L HA -0.184 4.156 4.340 0.000 0.000 0.208 53 L C 2.375 179.153 176.870 -0.153 0.000 1.071 53 L CA 1.953 56.727 54.840 -0.108 0.000 0.745 53 L CB -0.983 40.940 42.059 -0.227 0.000 0.892 53 L HN 0.059 nan 8.230 nan 0.000 0.431 54 E N -0.036 120.139 120.200 -0.041 0.000 2.072 54 E HA -0.196 4.154 4.350 0.000 0.000 0.191 54 E C 2.210 178.837 176.600 0.045 0.000 0.985 54 E CA 1.096 57.566 56.400 0.117 0.000 0.801 54 E CB -0.123 29.764 29.700 0.312 0.000 0.750 54 E HN 0.540 nan 8.360 nan 0.000 0.452 55 K N 0.417 120.692 120.400 -0.208 0.000 2.063 55 K HA -0.082 4.238 4.320 0.000 0.000 0.208 55 K C 2.349 178.720 176.600 -0.382 0.000 1.048 55 K CA 1.427 57.380 56.287 -0.557 0.000 0.928 55 K CB -0.109 31.972 32.500 -0.698 0.000 0.713 55 K HN -0.058 nan 8.250 nan 0.000 0.442 56 S N 1.334 116.809 115.700 -0.374 0.000 2.356 56 S HA -0.092 4.378 4.470 0.000 0.000 0.223 56 S C 2.017 176.585 174.600 -0.053 0.000 1.032 56 S CA 1.070 59.144 58.200 -0.210 0.000 1.005 56 S CB -0.249 62.751 63.200 -0.334 0.000 0.867 56 S HN 0.200 nan 8.310 nan 0.000 0.449 57 I N 1.062 121.594 120.570 -0.063 0.000 2.208 57 I HA -0.242 3.928 4.170 0.000 0.000 0.245 57 I C 2.493 178.626 176.117 0.026 0.000 1.097 57 I CA 1.338 62.630 61.300 -0.013 0.000 1.363 57 I CB -0.461 37.518 38.000 -0.036 0.000 1.051 57 I HN 0.361 nan 8.210 nan 0.000 0.413 58 H N 0.604 119.732 119.070 0.096 0.000 2.363 58 H HA -0.082 4.474 4.556 0.000 0.000 0.301 58 H C 2.195 177.565 175.328 0.070 0.000 1.074 58 H CA 1.290 57.444 56.048 0.177 0.000 1.354 58 H CB -0.058 29.875 29.762 0.286 0.000 1.397 58 H HN 0.488 nan 8.280 nan 0.000 0.516 59 Q N -0.581 119.201 119.800 -0.030 0.000 2.245 59 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 59 Q C 1.153 176.829 176.000 -0.541 0.000 0.955 59 Q CA 0.926 56.513 55.803 -0.361 0.000 0.870 59 Q CB 0.282 28.572 28.738 -0.747 0.000 0.945 59 Q HN 0.403 nan 8.270 nan 0.000 0.461 60 F N -2.107 117.833 119.950 -0.016 0.000 2.727 60 F HA 0.322 4.849 4.527 0.000 0.000 0.302 60 F C 1.411 177.185 175.800 -0.043 0.000 1.107 60 F CA 0.223 58.162 58.000 -0.102 0.000 1.277 60 F CB 1.317 40.122 39.000 -0.324 0.000 1.079 60 F HN 0.105 nan 8.300 nan 0.000 0.594 61 G N 0.395 109.318 108.800 0.204 0.000 2.213 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 61 G C -0.174 174.997 174.900 0.451 0.000 0.991 61 G CA 0.139 45.459 45.100 0.366 0.000 0.629 61 G HN 0.544 nan 8.290 nan 0.000 0.517 62 Y N -3.549 116.890 120.300 0.232 0.000 2.810 62 Y HA 0.727 5.277 4.550 0.000 0.000 0.355 62 Y C -1.246 174.724 175.900 0.116 0.000 1.211 62 Y CA -0.933 57.220 58.100 0.090 0.000 1.112 62 Y CB 0.777 39.210 38.460 -0.046 0.000 1.383 62 Y HN 0.989 nan 8.280 nan 0.000 0.458 63 V N 0.733 120.719 119.914 0.120 0.000 3.048 63 V HA 0.864 4.984 4.120 0.000 0.000 0.303 63 V C -0.332 175.765 176.094 0.005 0.000 1.214 63 V CA -0.106 62.242 62.300 0.080 0.000 0.984 63 V CB 2.092 33.916 31.823 0.003 0.000 1.054 63 V HN 1.506 nan 8.190 nan 0.000 0.430 64 G N 3.154 111.836 108.800 -0.197 0.000 2.395 64 G HA2 0.570 4.530 3.960 0.000 0.000 0.283 64 G HA3 0.570 4.530 3.960 0.000 0.000 0.283 64 G C -1.389 173.474 174.900 -0.062 0.000 1.178 64 G CA -0.236 44.530 45.100 -0.558 0.000 0.837 64 G HN 0.690 nan 8.290 nan 0.000 0.518 65 F N 3.102 122.991 119.950 -0.102 0.000 2.445 65 F HA 0.603 5.130 4.527 0.000 0.000 0.348 65 F C -1.279 174.545 175.800 0.041 0.000 1.125 65 F CA -1.136 56.856 58.000 -0.012 0.000 0.983 65 F CB 1.512 40.521 39.000 0.015 0.000 1.198 65 F HN 0.472 nan 8.300 nan 0.000 0.436 66 Y N 5.838 125.859 120.300 -0.464 0.000 2.457 66 Y HA 0.352 4.902 4.550 0.000 0.000 0.343 66 Y C -1.218 174.346 175.900 -0.561 0.000 0.994 66 Y CA -1.536 56.251 58.100 -0.521 0.000 1.031 66 Y CB 1.436 39.323 38.460 -0.954 0.000 1.246 66 Y HN 0.549 nan 8.280 nan 0.000 0.449 67 K N 5.727 125.464 120.400 -1.104 0.000 2.219 67 K HA 0.101 4.421 4.320 0.000 0.000 0.280 67 K C -0.675 175.041 176.600 -1.475 0.000 1.104 67 K CA -0.305 55.121 56.287 -1.434 0.000 0.925 67 K CB 0.072 31.600 32.500 -1.621 0.000 1.261 67 K HN 0.778 nan 8.250 nan 0.000 0.445 68 D N 4.965 124.677 120.400 -1.147 0.000 2.390 68 D HA 0.046 4.686 4.640 0.000 0.000 0.249 68 D C -1.696 174.328 176.300 -0.461 0.000 1.144 68 D CA -1.923 51.642 54.000 -0.726 0.000 0.880 68 D CB 1.659 42.317 40.800 -0.236 0.000 1.182 68 D HN 0.305 nan 8.370 nan 0.000 0.451 69 P HA -0.158 nan 4.420 nan 0.000 0.216 69 P C 1.262 178.476 177.300 -0.144 0.000 1.150 69 P CA 0.722 63.712 63.100 -0.185 0.000 0.843 69 P CB 0.427 32.081 31.700 -0.077 0.000 0.787 70 V N -0.048 119.804 119.914 -0.102 0.000 2.398 70 V HA -0.047 4.073 4.120 0.000 0.000 0.236 70 V C 2.095 178.128 176.094 -0.102 0.000 1.054 70 V CA 1.155 63.410 62.300 -0.074 0.000 1.060 70 V CB -1.141 30.670 31.823 -0.020 0.000 0.707 70 V HN 0.003 nan 8.190 nan 0.000 0.480 71 I N -0.992 119.519 120.570 -0.098 0.000 3.680 71 I HA 0.317 4.487 4.170 0.000 0.000 0.306 71 I C 0.981 176.974 176.117 -0.207 0.000 1.260 71 I CA 0.534 61.757 61.300 -0.128 0.000 1.201 71 I CB -0.357 37.580 38.000 -0.105 0.000 1.009 71 I HN 0.361 nan 8.210 nan 0.000 0.467 72 S N 0.415 115.945 115.700 -0.283 0.000 3.443 72 S HA -0.271 4.199 4.470 0.000 0.000 0.635 72 S C -0.015 174.271 174.600 -0.524 0.000 2.555 72 S CA 0.235 58.187 58.200 -0.414 0.000 2.778 72 S CB -1.124 61.928 63.200 -0.247 0.000 0.331 72 S HN 0.566 nan 8.310 nan 0.000 1.765 73 Y N 1.177 121.214 120.300 -0.438 0.000 2.717 73 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 73 Y C 0.842 176.414 175.900 -0.547 0.000 1.217 73 Y CA 1.130 58.879 58.100 -0.585 0.000 1.506 73 Y CB 0.169 38.302 38.460 -0.545 0.000 1.268 73 Y HN 0.601 nan 8.280 nan 0.000 0.561 74 I N 1.952 122.225 120.570 -0.496 0.000 2.827 74 I HA 0.712 4.882 4.170 0.000 0.000 0.298 74 I C -1.357 174.512 176.117 -0.412 0.000 1.235 74 I CA -0.942 60.094 61.300 -0.440 0.000 1.021 74 I CB 1.593 39.299 38.000 -0.490 0.000 1.259 74 I HN 0.629 nan 8.210 nan 0.000 0.427 75 A N 6.062 128.726 122.820 -0.260 0.000 2.292 75 A HA 0.763 5.083 4.320 0.000 0.000 0.319 75 A C -0.701 176.951 177.584 0.113 0.000 1.206 75 A CA -0.362 51.656 52.037 -0.031 0.000 0.835 75 A CB 0.407 19.494 19.000 0.145 0.000 1.164 75 A HN 0.890 nan 8.150 nan 0.000 0.505 76 C N 1.557 120.975 119.300 0.197 0.000 2.888 76 C HA 0.725 5.185 4.460 0.000 0.000 0.308 76 C C -0.567 174.673 174.990 0.418 0.000 1.213 76 C CA -1.341 57.877 59.018 0.333 0.000 1.461 76 C CB 1.146 29.127 27.740 0.402 0.000 1.934 76 C HN 0.786 nan 8.230 nan 0.000 0.474 77 N N 0.528 119.441 118.700 0.356 0.000 2.492 77 N HA 0.796 5.536 4.740 0.000 0.000 0.289 77 N C 0.253 175.859 175.510 0.159 0.000 1.133 77 N CA 0.530 53.679 53.050 0.165 0.000 0.961 77 N CB 2.056 40.402 38.487 -0.235 0.000 1.186 77 N HN 1.305 nan 8.380 nan 0.000 0.493 78 G N -1.014 107.754 108.800 -0.054 0.000 2.348 78 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 78 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 78 G C -1.968 172.659 174.900 -0.454 0.000 1.258 78 G CA -0.307 44.569 45.100 -0.374 0.000 0.868 78 G HN 0.651 nan 8.290 nan 0.000 0.488 79 A N -0.646 121.829 122.820 -0.574 0.000 2.325 79 A HA 0.812 5.132 4.320 0.000 0.000 0.333 79 A C -0.442 176.847 177.584 -0.492 0.000 1.155 79 A CA -0.552 51.275 52.037 -0.351 0.000 0.814 79 A CB 0.978 19.846 19.000 -0.219 0.000 1.206 79 A HN 0.789 nan 8.150 nan 0.000 0.482 80 L N 2.787 123.840 121.223 -0.283 0.000 2.255 80 L HA 0.416 4.756 4.340 0.000 0.000 0.289 80 L C 0.739 177.518 176.870 -0.152 0.000 1.046 80 L CA -0.116 54.587 54.840 -0.229 0.000 0.816 80 L CB 0.684 42.607 42.059 -0.227 0.000 1.197 80 L HN 0.988 nan 8.230 nan 0.000 0.427 81 S N 1.512 117.125 115.700 -0.145 0.000 3.848 81 S HA 0.936 5.406 4.470 0.000 0.000 0.266 81 S C 0.461 175.020 174.600 -0.068 0.000 1.050 81 S CA -0.040 58.099 58.200 -0.101 0.000 1.322 81 S CB 1.472 64.602 63.200 -0.118 0.000 1.264 81 S HN 0.853 nan 8.310 nan 0.000 0.751 82 G N 1.529 110.293 108.800 -0.060 0.000 2.588 82 G HA2 -0.201 3.759 3.960 0.000 0.000 0.273 82 G HA3 -0.201 3.759 3.960 0.000 0.000 0.273 82 G C 0.047 174.934 174.900 -0.023 0.000 1.211 82 G CA 0.852 45.930 45.100 -0.037 0.000 0.958 82 G HN 1.324 nan 8.290 nan 0.000 0.543 83 Q N -1.059 118.735 119.800 -0.010 0.000 3.134 83 Q HA 0.876 5.216 4.340 0.000 0.000 0.212 83 Q C -0.237 175.762 176.000 -0.002 0.000 1.140 83 Q CA -0.894 54.905 55.803 -0.007 0.000 0.488 83 Q CB 1.104 29.841 28.738 -0.002 0.000 4.910 83 Q HN 0.552 nan 8.270 nan 0.000 0.305 84 R N 1.697 122.198 120.500 0.002 0.000 2.572 84 R HA 0.196 4.536 4.340 0.000 0.000 0.273 84 R C -1.682 174.620 176.300 0.003 0.000 1.168 84 R CA -0.390 55.714 56.100 0.008 0.000 1.021 84 R CB 1.393 31.693 30.300 -0.000 0.000 1.249 84 R HN 0.920 nan 8.270 nan 0.000 0.423 85 D N 0.981 121.395 120.400 0.024 0.000 2.356 85 D HA -0.029 4.611 4.640 0.000 0.000 0.258 85 D C 1.404 177.660 176.300 -0.074 0.000 1.279 85 D CA -0.310 53.689 54.000 -0.002 0.000 1.016 85 D CB 0.381 41.230 40.800 0.081 0.000 1.107 85 D HN 0.194 nan 8.370 nan 0.000 0.544 86 V N -3.040 116.743 119.914 -0.220 0.000 3.026 86 V HA -0.102 4.018 4.120 0.000 0.000 0.265 86 V C 1.014 176.882 176.094 -0.376 0.000 1.121 86 V CA 0.949 63.029 62.300 -0.367 0.000 1.142 86 V CB -1.681 29.788 31.823 -0.589 0.000 0.730 86 V HN 0.529 nan 8.190 nan 0.000 0.503 87 Y N 0.599 120.910 120.300 0.019 0.000 2.681 87 Y HA 0.384 4.934 4.550 0.000 0.000 0.267 87 Y C 1.308 177.205 175.900 -0.006 0.000 1.166 87 Y CA -0.008 58.100 58.100 0.014 0.000 1.209 87 Y CB -0.474 38.018 38.460 0.053 0.000 1.161 87 Y HN 0.364 nan 8.280 nan 0.000 0.534 88 N N 1.171 119.923 118.700 0.088 0.000 2.708 88 N HA -0.249 4.491 4.740 0.000 0.000 0.251 88 N C -0.449 175.083 175.510 0.036 0.000 1.123 88 N CA 0.121 53.195 53.050 0.041 0.000 0.739 88 N CB -0.283 38.217 38.487 0.023 0.000 1.113 88 N HN 0.557 nan 8.380 nan 0.000 0.561 89 Q N 0.226 120.071 119.800 0.075 0.000 2.306 89 Q HA 0.536 4.876 4.340 0.000 0.000 0.241 89 Q C 0.194 176.227 176.000 0.054 0.000 0.948 89 Q CA 0.065 55.903 55.803 0.058 0.000 0.886 89 Q CB 1.096 29.894 28.738 0.099 0.000 1.227 89 Q HN 0.346 nan 8.270 nan 0.000 0.457 90 A N 0.774 123.629 122.820 0.057 0.000 2.371 90 A HA 0.246 4.566 4.320 0.000 0.000 0.257 90 A C 0.810 178.430 177.584 0.061 0.000 1.089 90 A CA -0.004 52.059 52.037 0.043 0.000 0.794 90 A CB 0.256 19.278 19.000 0.037 0.000 1.029 90 A HN 0.879 nan 8.150 nan 0.000 0.488 91 T N -1.366 113.213 114.554 0.042 0.000 2.971 91 T HA 0.385 4.735 4.350 0.000 0.000 0.252 91 T C 0.161 174.888 174.700 0.045 0.000 1.022 91 T CA 0.405 62.539 62.100 0.058 0.000 0.980 91 T CB -0.152 68.746 68.868 0.051 0.000 1.044 91 T HN 0.456 nan 8.240 nan 0.000 0.501 92 V N 1.280 121.194 119.914 -0.001 0.000 2.841 92 V HA 0.654 4.774 4.120 0.000 0.000 0.310 92 V C -1.634 174.386 176.094 -0.123 0.000 1.090 92 V CA -1.329 60.934 62.300 -0.062 0.000 0.930 92 V CB 2.366 34.142 31.823 -0.077 0.000 1.014 92 V HN 0.420 nan 8.190 nan 0.000 0.425 93 F N 3.782 123.428 119.950 -0.505 0.000 2.482 93 F HA 0.668 5.195 4.527 0.000 0.000 0.331 93 F C 0.244 175.677 175.800 -0.611 0.000 1.115 93 F CA -0.502 57.140 58.000 -0.597 0.000 0.955 93 F CB 1.462 39.915 39.000 -0.912 0.000 1.136 93 F HN 0.340 nan 8.300 nan 0.000 0.452 94 R N 4.807 124.854 120.500 -0.755 0.000 2.320 94 R HA 0.560 4.900 4.340 0.000 0.000 0.319 94 R C -0.743 175.300 176.300 -0.430 0.000 0.969 94 R CA -0.898 54.929 56.100 -0.455 0.000 0.857 94 R CB 1.443 31.552 30.300 -0.318 0.000 1.160 94 R HN 0.712 nan 8.270 nan 0.000 0.491 95 A N 2.424 125.183 122.820 -0.102 0.000 2.444 95 A HA 0.418 4.738 4.320 0.000 0.000 0.273 95 A C 0.219 177.792 177.584 -0.018 0.000 1.136 95 A CA -0.145 51.956 52.037 0.106 0.000 0.799 95 A CB 0.252 19.462 19.000 0.349 0.000 1.081 95 A HN 0.753 nan 8.150 nan 0.000 0.509 96 A N 3.609 126.408 122.820 -0.035 0.000 2.394 96 A HA 0.663 4.983 4.320 0.000 0.000 0.333 96 A C -0.002 177.586 177.584 0.008 0.000 1.397 96 A CA -0.299 51.711 52.037 -0.046 0.000 0.884 96 A CB 0.139 19.084 19.000 -0.091 0.000 1.147 96 A HN 0.903 nan 8.150 nan 0.000 0.505 97 S N 2.765 118.489 115.700 0.041 0.000 2.533 97 S HA 0.480 4.950 4.470 0.000 0.000 0.271 97 S C -2.463 172.173 174.600 0.061 0.000 1.143 97 S CA -0.768 57.479 58.200 0.078 0.000 0.891 97 S CB 1.956 65.253 63.200 0.161 0.000 1.105 97 S HN 0.336 nan 8.310 nan 0.000 0.468 98 P HA -0.031 nan 4.420 nan 0.000 0.220 98 P C 0.921 178.252 177.300 0.050 0.000 1.148 98 P CA 0.622 63.746 63.100 0.041 0.000 0.803 98 P CB 0.173 31.897 31.700 0.039 0.000 0.782 99 V N -3.709 116.251 119.914 0.077 0.000 3.471 99 V HA 0.083 4.203 4.120 0.000 0.000 0.258 99 V C 0.296 176.496 176.094 0.177 0.000 1.192 99 V CA 0.436 62.790 62.300 0.090 0.000 1.116 99 V CB -0.559 31.301 31.823 0.062 0.000 0.792 99 V HN 0.028 nan 8.190 nan 0.000 0.459 100 Y N 1.746 122.054 120.300 0.014 0.000 2.479 100 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 100 Y C -1.459 174.467 175.900 0.042 0.000 1.055 100 Y CA -1.404 56.714 58.100 0.029 0.000 1.023 100 Y CB 1.925 40.406 38.460 0.035 0.000 1.287 100 Y HN 0.288 nan 8.280 nan 0.000 0.447 101 Q N 4.163 123.645 119.800 -0.530 0.000 2.313 101 Q HA 0.601 4.941 4.340 0.000 0.000 0.255 101 Q C -1.793 173.930 176.000 -0.461 0.000 0.944 101 Q CA -0.962 54.628 55.803 -0.355 0.000 0.881 101 Q CB 2.382 31.020 28.738 -0.167 0.000 1.375 101 Q HN 0.613 nan 8.270 nan 0.000 0.422 102 K N 0.858 121.072 120.400 -0.309 0.000 2.625 102 K HA 0.484 4.804 4.320 0.000 0.000 0.284 102 K C -1.410 175.149 176.600 -0.068 0.000 0.984 102 K CA -0.478 55.700 56.287 -0.183 0.000 0.865 102 K CB 1.897 34.272 32.500 -0.207 0.000 1.468 102 K HN 0.728 nan 8.250 nan 0.000 0.407 103 E N 1.976 122.142 120.200 -0.058 0.000 2.199 103 E HA 0.525 4.875 4.350 0.000 0.000 0.269 103 E C -1.430 175.154 176.600 -0.026 0.000 0.899 103 E CA -0.824 55.504 56.400 -0.120 0.000 0.772 103 E CB 1.464 31.102 29.700 -0.104 0.000 1.155 103 E HN 0.387 nan 8.360 nan 0.000 0.408 104 F N -1.069 118.829 119.950 -0.088 0.000 2.641 104 F HA 0.514 5.041 4.527 0.000 0.000 0.308 104 F C -0.715 175.103 175.800 0.030 0.000 1.105 104 F CA -1.429 56.517 58.000 -0.090 0.000 0.964 104 F CB 0.744 39.533 39.000 -0.352 0.000 1.294 104 F HN 0.055 nan 8.300 nan 0.000 0.442 105 K N 2.448 123.012 120.400 0.274 0.000 2.355 105 K HA 0.458 4.778 4.320 0.000 0.000 0.270 105 K C -0.835 175.963 176.600 0.331 0.000 1.003 105 K CA -0.335 56.082 56.287 0.216 0.000 0.957 105 K CB 0.781 33.396 32.500 0.191 0.000 0.939 105 K HN 0.607 nan 8.250 nan 0.000 0.482 106 L N 2.963 124.329 121.223 0.239 0.000 2.307 106 L HA 0.270 4.610 4.340 0.000 0.000 0.282 106 L C -0.529 176.485 176.870 0.241 0.000 1.051 106 L CA -0.943 54.055 54.840 0.265 0.000 0.804 106 L CB 0.483 42.648 42.059 0.178 0.000 1.197 106 L HN 0.531 nan 8.230 nan 0.000 0.431 107 Y N 3.892 124.254 120.300 0.102 0.000 2.341 107 Y HA 0.253 4.803 4.550 0.000 0.000 0.340 107 Y C 0.531 176.411 175.900 -0.033 0.000 0.997 107 Y CA -0.858 57.261 58.100 0.033 0.000 1.149 107 Y CB 0.637 39.087 38.460 -0.017 0.000 1.171 107 Y HN 0.702 nan 8.280 nan 0.000 0.494 108 N N 3.301 121.608 118.700 -0.655 0.000 2.110 108 N HA 0.071 4.811 4.740 0.000 0.000 0.230 108 N C -1.777 172.997 175.510 -1.227 0.000 1.353 108 N CA -0.296 52.254 53.050 -0.834 0.000 0.807 108 N CB 0.498 38.657 38.487 -0.547 0.000 1.244 108 N HN 0.337 nan 8.380 nan 0.000 0.504 109 Y N 1.340 121.277 120.300 -0.604 0.000 2.307 109 Y HA 0.369 4.919 4.550 0.000 0.000 0.323 109 Y C 1.031 176.857 175.900 -0.123 0.000 1.100 109 Y CA -1.300 56.638 58.100 -0.270 0.000 1.140 109 Y CB 1.246 39.659 38.460 -0.078 0.000 1.159 109 Y HN -0.133 nan 8.280 nan 0.000 0.436 110 R N 0.979 121.548 120.500 0.115 0.000 2.191 110 R HA -0.286 4.054 4.340 0.000 0.000 0.248 110 R C 0.468 176.926 176.300 0.263 0.000 1.127 110 R CA 2.851 59.103 56.100 0.254 0.000 0.943 110 R CB 0.048 30.445 30.300 0.162 0.000 0.891 110 R HN 0.739 nan 8.270 nan 0.000 0.439 111 D N -0.426 120.089 120.400 0.192 0.000 2.269 111 D HA -0.082 4.558 4.640 0.000 0.000 0.208 111 D C 0.615 177.011 176.300 0.160 0.000 0.963 111 D CA 0.832 54.918 54.000 0.143 0.000 0.864 111 D CB 0.060 40.914 40.800 0.090 0.000 0.936 111 D HN 0.211 nan 8.370 nan 0.000 0.505 112 M N 1.067 120.799 119.600 0.219 0.000 3.590 112 M HA 0.147 4.627 4.480 0.000 0.000 0.214 112 M C 0.010 176.488 176.300 0.296 0.000 1.306 112 M CA -0.078 55.350 55.300 0.214 0.000 1.479 112 M CB -0.291 32.435 32.600 0.209 0.000 1.083 112 M HN -0.230 nan 8.290 nan 0.000 0.617 113 K N 1.724 122.264 120.400 0.232 0.000 2.240 113 K HA 0.423 4.743 4.320 0.000 0.000 0.271 113 K C -0.581 176.064 176.600 0.074 0.000 1.018 113 K CA -0.060 56.312 56.287 0.141 0.000 0.874 113 K CB 1.441 33.949 32.500 0.013 0.000 1.098 113 K HN 0.419 nan 8.250 nan 0.000 0.458 114 E N 2.344 122.585 120.200 0.068 0.000 2.392 114 E HA 0.196 4.546 4.350 0.000 0.000 0.269 114 E C -1.071 175.562 176.600 0.054 0.000 0.924 114 E CA -1.012 55.427 56.400 0.066 0.000 0.784 114 E CB 1.890 31.648 29.700 0.096 0.000 1.292 114 E HN 0.517 nan 8.360 nan 0.000 0.447 115 E N 0.849 121.085 120.200 0.060 0.000 2.366 115 E HA 0.047 4.397 4.350 0.000 0.000 0.266 115 E C -0.661 176.006 176.600 0.111 0.000 1.051 115 E CA 0.112 56.552 56.400 0.066 0.000 0.884 115 E CB 0.357 30.088 29.700 0.050 0.000 1.006 115 E HN 0.553 nan 8.360 nan 0.000 0.417 116 D N 0.751 121.233 120.400 0.136 0.000 2.907 116 D HA -0.177 4.463 4.640 0.000 0.000 0.226 116 D C -0.918 175.583 176.300 0.335 0.000 1.141 116 D CA 1.087 55.226 54.000 0.231 0.000 0.779 116 D CB -0.972 39.947 40.800 0.198 0.000 1.095 116 D HN 0.458 nan 8.370 nan 0.000 0.430 117 M N -2.085 117.692 119.600 0.295 0.000 2.724 117 M HA 0.812 5.292 4.480 0.000 0.000 0.310 117 M C 0.685 177.196 176.300 0.352 0.000 1.217 117 M CA -0.312 55.193 55.300 0.342 0.000 0.894 117 M CB 2.362 35.121 32.600 0.265 0.000 1.719 117 M HN -0.061 nan 8.290 nan 0.000 0.479 118 G N 0.307 109.346 108.800 0.399 0.000 3.222 118 G HA2 0.764 4.724 3.960 0.000 0.000 0.263 118 G HA3 0.764 4.724 3.960 0.000 0.000 0.263 118 G C -1.676 173.438 174.900 0.357 0.000 1.312 118 G CA -0.855 44.429 45.100 0.308 0.000 0.934 118 G HN 0.658 nan 8.290 nan 0.000 0.577 119 V N -0.645 119.473 119.914 0.340 0.000 2.925 119 V HA 0.548 4.668 4.120 0.000 0.000 0.311 119 V C -0.642 175.537 176.094 0.141 0.000 1.104 119 V CA -0.667 61.774 62.300 0.236 0.000 0.954 119 V CB 2.034 33.964 31.823 0.178 0.000 1.022 119 V HN 0.524 nan 8.190 nan 0.000 0.427 120 V N 4.946 124.872 119.914 0.020 0.000 2.398 120 V HA 0.486 4.606 4.120 0.000 0.000 0.286 120 V C -0.159 175.794 176.094 -0.234 0.000 1.026 120 V CA -0.361 61.842 62.300 -0.162 0.000 0.868 120 V CB 1.569 33.208 31.823 -0.307 0.000 0.982 120 V HN 0.644 nan 8.190 nan 0.000 0.443 121 I N 5.663 126.137 120.570 -0.160 0.000 2.315 121 I HA 0.362 4.532 4.170 0.000 0.000 0.291 121 I C -0.672 175.383 176.117 -0.103 0.000 1.006 121 I CA -0.326 60.932 61.300 -0.071 0.000 1.265 121 I CB 0.578 38.580 38.000 0.002 0.000 1.387 121 I HN 0.490 nan 8.210 nan 0.000 0.475 122 Y N 4.605 124.967 120.300 0.102 0.000 2.352 122 Y HA 0.156 4.706 4.550 0.000 0.000 0.326 122 Y C 1.445 177.376 175.900 0.052 0.000 1.166 122 Y CA -0.183 57.984 58.100 0.111 0.000 1.182 122 Y CB 0.883 39.367 38.460 0.039 0.000 1.216 122 Y HN 0.542 nan 8.280 nan 0.000 0.474 123 N N 1.619 120.471 118.700 0.254 0.000 2.381 123 N HA -0.131 4.609 4.740 0.000 0.000 0.182 123 N C -0.578 174.965 175.510 0.056 0.000 1.025 123 N CA 0.681 53.822 53.050 0.152 0.000 0.888 123 N CB 0.139 38.760 38.487 0.224 0.000 0.965 123 N HN 0.869 nan 8.380 nan 0.000 0.438 124 N N -1.463 117.249 118.700 0.019 0.000 3.501 124 N HA -0.022 4.718 4.740 0.000 0.000 0.235 124 N C -1.239 174.171 175.510 -0.168 0.000 1.442 124 N CA -0.544 52.413 53.050 -0.155 0.000 0.872 124 N CB 0.187 38.472 38.487 -0.337 0.000 1.414 124 N HN -0.270 nan 8.380 nan 0.000 0.485 125 D N 0.016 120.275 120.400 -0.234 0.000 2.384 125 D HA 0.022 4.662 4.640 0.000 0.000 0.222 125 D C 0.927 176.999 176.300 -0.379 0.000 0.976 125 D CA 1.161 54.987 54.000 -0.291 0.000 0.915 125 D CB 0.031 40.692 40.800 -0.233 0.000 0.896 125 D HN 0.373 nan 8.370 nan 0.000 0.523 126 M N -1.151 118.188 119.600 -0.435 0.000 2.313 126 M HA 0.304 4.784 4.480 0.000 0.000 0.273 126 M C 0.802 176.724 176.300 -0.629 0.000 1.049 126 M CA -0.098 54.784 55.300 -0.696 0.000 1.004 126 M CB 0.137 32.036 32.600 -1.168 0.000 1.461 126 M HN -0.020 nan 8.290 nan 0.000 0.514 127 A N 1.087 123.756 122.820 -0.252 0.000 2.832 127 A HA -0.220 4.100 4.320 0.000 0.000 0.280 127 A C -0.008 177.774 177.584 0.330 0.000 1.464 127 A CA 0.601 52.731 52.037 0.155 0.000 0.804 127 A CB -2.667 16.456 19.000 0.204 0.000 1.020 127 A HN 0.501 nan 8.150 nan 0.000 0.563 128 F N -0.353 119.703 119.950 0.177 0.000 2.396 128 F HA 0.411 4.938 4.527 0.000 0.000 0.343 128 F C -1.523 174.414 175.800 0.229 0.000 1.104 128 F CA -2.442 55.670 58.000 0.186 0.000 1.161 128 F CB 1.123 40.208 39.000 0.142 0.000 1.146 128 F HN 0.055 nan 8.300 nan 0.000 0.522 129 P HA 0.080 nan 4.420 nan 0.000 0.272 129 P C 0.148 177.664 177.300 0.360 0.000 1.230 129 P CA -0.006 63.283 63.100 0.315 0.000 0.788 129 P CB 0.789 32.611 31.700 0.204 0.000 0.949 130 T N -0.940 113.856 114.554 0.403 0.000 3.009 130 T HA -0.064 4.286 4.350 0.000 0.000 0.258 130 T C 1.567 176.416 174.700 0.249 0.000 1.063 130 T CA 1.225 63.596 62.100 0.452 0.000 1.139 130 T CB -0.799 68.400 68.868 0.550 0.000 0.890 130 T HN 0.414 nan 8.240 nan 0.000 0.471 131 T N 3.276 117.938 114.554 0.181 0.000 2.565 131 T HA -0.146 4.204 4.350 0.000 0.000 0.265 131 T C -0.481 174.270 174.700 0.084 0.000 1.082 131 T CA 1.826 63.985 62.100 0.098 0.000 1.173 131 T CB -1.549 67.362 68.868 0.072 0.000 0.864 131 T HN 0.389 nan 8.240 nan 0.000 0.425 132 P HA -0.113 nan 4.420 nan 0.000 0.217 132 P C 1.410 178.747 177.300 0.062 0.000 1.148 132 P CA 1.428 64.567 63.100 0.064 0.000 0.828 132 P CB -0.401 31.317 31.700 0.032 0.000 0.783 133 T N 0.516 115.107 114.554 0.061 0.000 2.812 133 T HA -0.021 4.329 4.350 0.000 0.000 0.264 133 T C 1.975 176.722 174.700 0.078 0.000 1.042 133 T CA 0.916 63.028 62.100 0.019 0.000 1.140 133 T CB -0.698 68.090 68.868 -0.133 0.000 0.870 133 T HN 0.083 nan 8.240 nan 0.000 0.445 134 L N 0.708 121.952 121.223 0.034 0.000 2.083 134 L HA -0.082 4.258 4.340 0.000 0.000 0.209 134 L C 2.682 179.603 176.870 0.084 0.000 1.083 134 L CA 1.431 56.272 54.840 0.001 0.000 0.752 134 L CB -0.622 41.392 42.059 -0.076 0.000 0.899 134 L HN 0.322 nan 8.230 nan 0.000 0.433 135 E N 0.093 120.361 120.200 0.112 0.000 2.106 135 E HA -0.240 4.110 4.350 0.000 0.000 0.192 135 E C 2.110 178.864 176.600 0.257 0.000 0.984 135 E CA 0.918 57.450 56.400 0.220 0.000 0.806 135 E CB -0.098 29.738 29.700 0.228 0.000 0.750 135 E HN 0.234 nan 8.360 nan 0.000 0.458 136 L N 0.063 121.376 121.223 0.150 0.000 2.017 136 L HA -0.154 4.186 4.340 0.000 0.000 0.208 136 L C 1.860 178.725 176.870 -0.008 0.000 1.073 136 L CA 1.715 56.580 54.840 0.042 0.000 0.745 136 L CB -0.373 41.661 42.059 -0.041 0.000 0.894 136 L HN 0.024 nan 8.230 nan 0.000 0.432 137 F N -0.460 119.477 119.950 -0.022 0.000 2.206 137 F HA -0.008 4.519 4.527 0.000 0.000 0.298 137 F C 2.483 178.304 175.800 0.034 0.000 1.090 137 F CA 1.100 59.079 58.000 -0.036 0.000 1.323 137 F CB -1.038 37.890 39.000 -0.120 0.000 1.028 137 F HN 0.159 nan 8.300 nan 0.000 0.492 138 A N 0.087 123.064 122.820 0.261 0.000 1.940 138 A HA -0.135 4.185 4.320 0.000 0.000 0.219 138 A C 2.404 180.249 177.584 0.435 0.000 1.176 138 A CA 1.866 54.061 52.037 0.263 0.000 0.631 138 A CB -1.271 17.744 19.000 0.025 0.000 0.814 138 A HN 0.309 nan 8.150 nan 0.000 0.446 139 A N -0.467 122.648 122.820 0.493 0.000 1.898 139 A HA -0.112 4.208 4.320 0.000 0.000 0.216 139 A C 1.977 179.661 177.584 0.167 0.000 1.181 139 A CA 2.048 54.309 52.037 0.374 0.000 0.620 139 A CB -0.427 18.659 19.000 0.145 0.000 0.819 139 A HN 0.543 nan 8.150 nan 0.000 0.442 140 E N 0.175 120.413 120.200 0.063 0.000 2.106 140 E HA -0.088 4.262 4.350 0.000 0.000 0.192 140 E C 1.818 178.421 176.600 0.006 0.000 0.984 140 E CA 1.063 57.449 56.400 -0.023 0.000 0.806 140 E CB -0.367 29.242 29.700 -0.150 0.000 0.750 140 E HN 0.595 nan 8.360 nan 0.000 0.458 141 L N -0.185 121.048 121.223 0.017 0.000 2.056 141 L HA -0.108 4.232 4.340 0.000 0.000 0.207 141 L C 2.507 179.394 176.870 0.027 0.000 1.078 141 L CA 1.155 55.925 54.840 -0.117 0.000 0.749 141 L CB -0.571 41.195 42.059 -0.489 0.000 0.901 141 L HN 0.215 nan 8.230 nan 0.000 0.433 142 A N -0.342 122.640 122.820 0.270 0.000 1.933 142 A HA -0.250 4.070 4.320 0.000 0.000 0.218 142 A C 2.263 179.956 177.584 0.182 0.000 1.175 142 A CA 1.775 54.047 52.037 0.392 0.000 0.628 142 A CB -0.474 18.849 19.000 0.539 0.000 0.814 142 A HN 0.483 nan 8.150 nan 0.000 0.444 143 E N -0.154 120.113 120.200 0.111 0.000 2.077 143 E HA -0.153 4.197 4.350 0.000 0.000 0.193 143 E C 1.883 178.482 176.600 -0.002 0.000 0.989 143 E CA 1.031 57.456 56.400 0.040 0.000 0.800 143 E CB -0.198 29.509 29.700 0.011 0.000 0.746 143 E HN 0.621 nan 8.360 nan 0.000 0.452 144 L N 0.767 121.979 121.223 -0.019 0.000 2.093 144 L HA -0.161 4.179 4.340 0.000 0.000 0.208 144 L C 2.781 179.598 176.870 -0.088 0.000 1.085 144 L CA 0.868 55.675 54.840 -0.055 0.000 0.755 144 L CB -0.343 41.680 42.059 -0.060 0.000 0.904 144 L HN 0.059 nan 8.230 nan 0.000 0.435 145 K N 0.509 120.850 120.400 -0.099 0.000 2.057 145 K HA -0.231 4.089 4.320 0.000 0.000 0.207 145 K C 1.940 178.432 176.600 -0.181 0.000 1.049 145 K CA 1.568 57.718 56.287 -0.228 0.000 0.931 145 K CB -0.010 32.266 32.500 -0.374 0.000 0.714 145 K HN 0.365 nan 8.250 nan 0.000 0.440 146 E N 0.177 120.331 120.200 -0.078 0.000 2.106 146 E HA -0.124 4.226 4.350 0.000 0.000 0.192 146 E C 2.086 178.653 176.600 -0.054 0.000 0.984 146 E CA 0.843 57.220 56.400 -0.038 0.000 0.806 146 E CB -0.011 29.697 29.700 0.013 0.000 0.750 146 E HN 0.280 nan 8.360 nan 0.000 0.458 147 I N 0.703 121.236 120.570 -0.062 0.000 2.315 147 I HA -0.240 3.930 4.170 0.000 0.000 0.248 147 I C 2.310 178.370 176.117 -0.094 0.000 1.117 147 I CA 0.734 61.992 61.300 -0.068 0.000 1.404 147 I CB -0.136 37.825 38.000 -0.065 0.000 1.071 147 I HN 0.195 nan 8.210 nan 0.000 0.419 148 I N 0.128 120.629 120.570 -0.116 0.000 2.226 148 I HA -0.269 3.901 4.170 0.000 0.000 0.245 148 I C 2.611 178.653 176.117 -0.125 0.000 1.100 148 I CA 1.205 62.421 61.300 -0.141 0.000 1.374 148 I CB -0.214 37.691 38.000 -0.158 0.000 1.057 148 I HN 0.146 nan 8.210 nan 0.000 0.413 149 S N 0.289 115.924 115.700 -0.109 0.000 2.370 149 S HA -0.156 4.314 4.470 0.000 0.000 0.226 149 S C 2.084 176.650 174.600 -0.056 0.000 1.033 149 S CA 1.337 59.493 58.200 -0.073 0.000 1.011 149 S CB -0.320 62.852 63.200 -0.048 0.000 0.852 149 S HN 0.227 nan 8.310 nan 0.000 0.457 150 V N 2.803 122.683 119.914 -0.057 0.000 2.295 150 V HA -0.196 3.924 4.120 0.000 0.000 0.246 150 V C 2.320 178.376 176.094 -0.063 0.000 1.049 150 V CA 1.818 64.089 62.300 -0.049 0.000 1.024 150 V CB -0.749 31.047 31.823 -0.045 0.000 0.648 150 V HN 0.584 nan 8.190 nan 0.000 0.447 151 N N 0.295 118.938 118.700 -0.094 0.000 2.188 151 N HA -0.229 4.511 4.740 0.000 0.000 0.184 151 N C 2.048 177.481 175.510 -0.128 0.000 1.018 151 N CA 1.684 54.658 53.050 -0.127 0.000 0.858 151 N CB 0.053 38.424 38.487 -0.193 0.000 0.989 151 N HN 0.786 nan 8.380 nan 0.000 0.426 152 Q N -0.120 119.608 119.800 -0.121 0.000 2.119 152 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 152 Q C 1.424 177.419 176.000 -0.008 0.000 0.972 152 Q CA 1.320 57.088 55.803 -0.057 0.000 0.847 152 Q CB -0.420 28.295 28.738 -0.038 0.000 0.903 152 Q HN 0.235 nan 8.270 nan 0.000 0.433 153 N N 1.088 119.776 118.700 -0.021 0.000 2.244 153 N HA -0.043 4.697 4.740 0.000 0.000 0.183 153 N C 1.679 177.186 175.510 -0.005 0.000 1.016 153 N CA 1.248 54.293 53.050 -0.008 0.000 0.866 153 N CB -0.185 38.295 38.487 -0.011 0.000 0.980 153 N HN 0.429 nan 8.380 nan 0.000 0.430 154 A N 0.013 122.824 122.820 -0.014 0.000 2.125 154 A HA -0.126 4.194 4.320 0.000 0.000 0.219 154 A C 1.779 179.369 177.584 0.010 0.000 1.156 154 A CA 0.963 52.994 52.037 -0.009 0.000 0.671 154 A CB -0.302 18.685 19.000 -0.021 0.000 0.794 154 A HN 0.270 nan 8.150 nan 0.000 0.459 155 Q N 0.087 119.904 119.800 0.029 0.000 2.437 155 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 155 Q C 1.423 177.444 176.000 0.035 0.000 0.972 155 Q CA 1.088 56.927 55.803 0.060 0.000 0.903 155 Q CB -0.251 28.559 28.738 0.120 0.000 0.967 155 Q HN 0.728 nan 8.270 nan 0.000 0.486 156 K N 0.483 120.894 120.400 0.018 0.000 2.366 156 K HA -0.013 4.307 4.320 0.000 0.000 0.198 156 K C 0.721 177.316 176.600 -0.007 0.000 1.044 156 K CA 1.098 57.388 56.287 0.005 0.000 0.973 156 K CB 0.336 32.836 32.500 -0.000 0.000 0.767 156 K HN 0.165 nan 8.250 nan 0.000 0.475 157 T N -1.119 113.432 114.554 -0.005 0.000 3.466 157 T HA 0.238 4.588 4.350 0.000 0.000 0.297 157 T C -2.114 172.583 174.700 -0.005 0.000 1.640 157 T CA -1.509 60.583 62.100 -0.014 0.000 1.631 157 T CB 1.134 69.991 68.868 -0.018 0.000 0.928 157 T HN -0.114 nan 8.240 nan 0.000 0.688 158 P HA 0.187 nan 4.420 nan 0.000 0.235 158 P C 0.012 177.319 177.300 0.012 0.000 1.177 158 P CA 0.086 63.192 63.100 0.009 0.000 0.785 158 P CB 0.445 32.152 31.700 0.011 0.000 0.885 159 V N 1.218 121.131 119.914 -0.001 0.000 2.709 159 V HA 0.404 4.524 4.120 0.000 0.000 0.308 159 V C -0.588 175.511 176.094 0.010 0.000 1.062 159 V CA -0.883 61.422 62.300 0.008 0.000 0.901 159 V CB 2.454 34.266 31.823 -0.019 0.000 1.003 159 V HN -0.128 nan 8.190 nan 0.000 0.425 160 L N 5.825 127.090 121.223 0.070 0.000 2.385 160 L HA 0.715 5.055 4.340 0.000 0.000 0.273 160 L C -0.979 175.988 176.870 0.163 0.000 0.990 160 L CA -0.043 54.847 54.840 0.084 0.000 0.821 160 L CB 1.580 43.685 42.059 0.078 0.000 1.279 160 L HN 0.582 nan 8.230 nan 0.000 0.412 161 I N 5.086 125.707 120.570 0.084 0.000 2.382 161 I HA 0.475 4.645 4.170 0.000 0.000 0.286 161 I C -0.199 175.979 176.117 0.102 0.000 1.002 161 I CA -0.671 60.680 61.300 0.085 0.000 1.135 161 I CB 1.514 39.511 38.000 -0.005 0.000 1.288 161 I HN 0.593 nan 8.210 nan 0.000 0.448 162 R N 5.545 126.158 120.500 0.188 0.000 2.254 162 R HA 0.769 5.109 4.340 0.000 0.000 0.318 162 R C -0.981 175.373 176.300 0.089 0.000 1.031 162 R CA -0.133 56.061 56.100 0.156 0.000 0.905 162 R CB 1.301 31.767 30.300 0.277 0.000 1.050 162 R HN 0.803 nan 8.270 nan 0.000 0.456 163 A N 3.650 126.501 122.820 0.052 0.000 2.479 163 A HA 0.379 4.699 4.320 0.000 0.000 0.296 163 A C -0.902 176.716 177.584 0.056 0.000 1.121 163 A CA -0.884 51.181 52.037 0.047 0.000 0.743 163 A CB 1.548 20.539 19.000 -0.016 0.000 1.323 163 A HN 0.938 nan 8.150 nan 0.000 0.415 164 N N 1.069 119.817 118.700 0.079 0.000 3.025 164 N HA 0.191 4.931 4.740 0.000 0.000 0.315 164 N C -1.385 174.166 175.510 0.068 0.000 1.511 164 N CA -0.414 52.674 53.050 0.063 0.000 1.097 164 N CB 0.324 38.845 38.487 0.057 0.000 1.395 164 N HN 0.619 nan 8.380 nan 0.000 0.511 165 D N 1.042 121.481 120.400 0.065 0.000 2.571 165 D HA 0.006 4.646 4.640 0.000 0.000 0.231 165 D C 0.124 176.449 176.300 0.040 0.000 1.133 165 D CA 1.154 55.195 54.000 0.069 0.000 0.862 165 D CB 0.646 41.474 40.800 0.046 0.000 1.179 165 D HN 0.363 nan 8.370 nan 0.000 0.474 166 N N 0.490 119.208 118.700 0.031 0.000 3.567 166 N HA 0.218 4.958 4.740 0.000 0.000 0.347 166 N C 0.718 176.230 175.510 0.003 0.000 1.553 166 N CA -0.728 52.323 53.050 0.000 0.000 0.636 166 N CB 0.150 38.615 38.487 -0.037 0.000 2.483 166 N HN 0.208 nan 8.380 nan 0.000 0.608 167 N N 0.366 119.058 118.700 -0.013 0.000 2.174 167 N HA -0.061 4.679 4.740 0.000 0.000 0.191 167 N C 1.113 176.632 175.510 0.015 0.000 1.059 167 N CA 1.356 54.409 53.050 0.005 0.000 0.889 167 N CB -0.238 38.254 38.487 0.008 0.000 1.069 167 N HN 0.297 nan 8.380 nan 0.000 0.461 168 Q N 1.127 120.934 119.800 0.011 0.000 1.967 168 Q HA -0.137 4.203 4.340 0.000 0.000 0.210 168 Q C 1.022 177.063 176.000 0.067 0.000 1.005 168 Q CA 1.172 57.014 55.803 0.064 0.000 0.862 168 Q CB -1.270 27.579 28.738 0.185 0.000 0.939 168 Q HN 0.612 nan 8.270 nan 0.000 0.417 169 L N -1.193 120.017 121.223 -0.022 0.000 2.436 169 L HA 0.486 4.826 4.340 0.000 0.000 0.265 169 L C 0.003 177.001 176.870 0.215 0.000 1.168 169 L CA -0.323 54.571 54.840 0.090 0.000 0.815 169 L CB 1.103 43.081 42.059 -0.135 0.000 1.109 169 L HN -0.037 nan 8.230 nan 0.000 0.462 170 S N 2.239 118.160 115.700 0.369 0.000 2.481 170 S HA 0.254 4.724 4.470 0.000 0.000 0.262 170 S C 0.435 175.086 174.600 0.084 0.000 1.061 170 S CA -0.724 57.594 58.200 0.197 0.000 1.039 170 S CB 0.894 64.161 63.200 0.111 0.000 1.170 170 S HN 0.861 nan 8.310 nan 0.000 0.437 171 L N 4.486 125.563 121.223 -0.243 0.000 2.013 171 L HA -0.184 4.156 4.340 0.000 0.000 0.212 171 L C 2.376 179.215 176.870 -0.051 0.000 1.073 171 L CA 1.745 56.303 54.840 -0.471 0.000 0.753 171 L CB -0.306 41.446 42.059 -0.512 0.000 0.890 171 L HN 0.731 nan 8.230 nan 0.000 0.432 172 K N -0.607 119.797 120.400 0.007 0.000 2.044 172 K HA -0.277 4.043 4.320 0.000 0.000 0.210 172 K C 2.026 178.684 176.600 0.097 0.000 1.049 172 K CA 1.884 58.213 56.287 0.071 0.000 0.927 172 K CB -0.243 32.275 32.500 0.031 0.000 0.713 172 K HN 0.462 nan 8.250 nan 0.000 0.443 173 Q N 0.390 120.234 119.800 0.073 0.000 2.084 173 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 173 Q C 2.237 178.285 176.000 0.080 0.000 0.978 173 Q CA 1.440 57.290 55.803 0.079 0.000 0.844 173 Q CB -0.163 28.624 28.738 0.082 0.000 0.898 173 Q HN 0.120 nan 8.270 nan 0.000 0.426 174 V N 0.065 120.013 119.914 0.056 0.000 2.255 174 V HA -0.300 3.820 4.120 0.000 0.000 0.247 174 V C 1.784 177.840 176.094 -0.064 0.000 1.051 174 V CA 1.970 64.265 62.300 -0.009 0.000 1.018 174 V CB -0.717 31.056 31.823 -0.084 0.000 0.641 174 V HN 0.370 nan 8.190 nan 0.000 0.445 175 Y N 0.236 120.536 120.300 -0.000 0.000 2.224 175 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 175 Y C 2.518 178.467 175.900 0.082 0.000 1.146 175 Y CA 1.957 60.062 58.100 0.008 0.000 1.182 175 Y CB -0.434 37.995 38.460 -0.052 0.000 0.983 175 Y HN 0.289 nan 8.280 nan 0.000 0.524 176 N N -0.038 118.778 118.700 0.193 0.000 2.223 176 N HA -0.163 4.577 4.740 0.000 0.000 0.185 176 N C 1.193 176.775 175.510 0.120 0.000 1.016 176 N CA 1.346 54.479 53.050 0.138 0.000 0.863 176 N CB -0.056 38.489 38.487 0.096 0.000 0.983 176 N HN 0.410 nan 8.380 nan 0.000 0.429 177 Q N -1.404 118.464 119.800 0.114 0.000 2.319 177 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 177 Q C -0.533 175.535 176.000 0.113 0.000 0.896 177 Q CA -0.335 55.523 55.803 0.090 0.000 0.942 177 Q CB 0.240 29.020 28.738 0.070 0.000 1.083 177 Q HN 0.382 nan 8.270 nan 0.000 0.510 178 Y N 2.637 122.938 120.300 0.002 0.000 2.802 178 Y HA -0.164 4.386 4.550 0.000 0.000 0.333 178 Y C 0.622 176.526 175.900 0.007 0.000 1.244 178 Y CA 0.514 58.607 58.100 -0.013 0.000 1.558 178 Y CB 0.422 38.875 38.460 -0.011 0.000 1.233 178 Y HN 0.090 nan 8.280 nan 0.000 0.547 179 E N 3.763 123.692 120.200 -0.451 0.000 2.447 179 E HA 0.164 4.514 4.350 0.000 0.000 0.195 179 E C 1.434 177.663 176.600 -0.619 0.000 1.028 179 E CA 0.468 56.625 56.400 -0.406 0.000 0.876 179 E CB 0.185 29.760 29.700 -0.209 0.000 0.885 179 E HN 1.039 nan 8.360 nan 0.000 0.500 180 G N 2.184 110.193 108.800 -1.320 0.000 2.160 180 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 180 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 180 G C 0.377 175.093 174.900 -0.308 0.000 1.008 180 G CA 0.376 44.965 45.100 -0.852 0.000 0.724 180 G HN 0.217 nan 8.290 nan 0.000 0.514 181 N N 0.253 118.809 118.700 -0.240 0.000 2.203 181 N HA 0.524 5.264 4.740 0.000 0.000 0.207 181 N C 0.659 176.160 175.510 -0.015 0.000 1.130 181 N CA 0.993 53.989 53.050 -0.090 0.000 0.861 181 N CB 0.938 39.377 38.487 -0.079 0.000 1.005 181 N HN 1.356 nan 8.380 nan 0.000 0.507 182 A N 0.698 123.545 122.820 0.044 0.000 2.522 182 A HA 0.451 4.771 4.320 0.000 0.000 0.291 182 A C -2.826 174.889 177.584 0.218 0.000 1.039 182 A CA -0.894 51.204 52.037 0.102 0.000 0.643 182 A CB 0.523 19.566 19.000 0.072 0.000 1.310 182 A HN -0.128 nan 8.150 nan 0.000 0.436 183 P HA 0.339 nan 4.420 nan 0.000 0.269 183 P C -0.054 177.292 177.300 0.076 0.000 1.215 183 P CA 0.021 63.185 63.100 0.107 0.000 0.780 183 P CB 0.348 32.076 31.700 0.046 0.000 0.898 184 V N 3.275 123.101 119.914 -0.146 0.000 2.599 184 V HA 0.023 4.143 4.120 0.000 0.000 0.300 184 V C 0.872 176.887 176.094 -0.131 0.000 1.034 184 V CA 0.558 62.665 62.300 -0.321 0.000 1.115 184 V CB -0.446 30.947 31.823 -0.718 0.000 0.934 184 V HN 0.328 nan 8.190 nan 0.000 0.485 185 I N 5.485 126.019 120.570 -0.059 0.000 2.418 185 I HA 0.372 4.542 4.170 0.000 0.000 0.287 185 I C -0.960 175.213 176.117 0.094 0.000 1.008 185 I CA -0.338 60.974 61.300 0.020 0.000 1.104 185 I CB 1.763 39.783 38.000 0.034 0.000 1.264 185 I HN 0.505 nan 8.210 nan 0.000 0.438 186 F N 7.246 127.154 119.950 -0.070 0.000 2.325 186 F HA 0.765 5.292 4.527 0.000 0.000 0.369 186 F C -0.280 175.520 175.800 0.001 0.000 1.095 186 F CA -0.960 57.015 58.000 -0.041 0.000 1.082 186 F CB 0.836 39.811 39.000 -0.042 0.000 1.289 186 F HN 0.429 nan 8.300 nan 0.000 0.462 187 A N 5.326 128.045 122.820 -0.169 0.000 2.371 187 A HA 0.756 5.076 4.320 0.000 0.000 0.311 187 A C -1.581 175.893 177.584 -0.184 0.000 1.068 187 A CA -0.380 51.549 52.037 -0.181 0.000 0.744 187 A CB 1.179 20.133 19.000 -0.077 0.000 1.239 187 A HN 0.833 nan 8.150 nan 0.000 0.435 188 H N 0.697 119.598 119.070 -0.281 0.000 3.114 188 H HA 0.128 4.684 4.556 0.000 0.000 0.325 188 H C 0.153 175.386 175.328 -0.159 0.000 1.206 188 H CA -0.002 55.913 56.048 -0.222 0.000 1.316 188 H CB 1.532 31.118 29.762 -0.294 0.000 1.981 188 H HN 0.869 nan 8.280 nan 0.000 0.527 189 E N 2.833 122.944 120.200 -0.149 0.000 2.153 189 E HA -0.103 4.247 4.350 0.000 0.000 0.194 189 E C 1.504 178.186 176.600 0.137 0.000 0.988 189 E CA 1.321 57.710 56.400 -0.018 0.000 0.811 189 E CB 0.133 29.771 29.700 -0.103 0.000 0.746 189 E HN 0.569 nan 8.360 nan 0.000 0.466 190 A N 0.804 123.880 122.820 0.427 0.000 2.067 190 A HA 0.003 4.323 4.320 0.000 0.000 0.219 190 A C 1.154 178.752 177.584 0.023 0.000 1.158 190 A CA 0.257 52.379 52.037 0.142 0.000 0.661 190 A CB -0.368 18.610 19.000 -0.037 0.000 0.801 190 A HN 0.206 nan 8.150 nan 0.000 0.452 191 L N 1.134 122.361 121.223 0.006 0.000 2.499 191 L HA 0.139 4.479 4.340 0.000 0.000 0.281 191 L C 0.349 177.213 176.870 -0.010 0.000 1.234 191 L CA 0.188 55.000 54.840 -0.046 0.000 0.839 191 L CB 0.234 42.224 42.059 -0.116 0.000 1.104 191 L HN 0.622 nan 8.230 nan 0.000 0.500 192 D N -0.644 119.758 120.400 0.003 0.000 2.825 192 D HA 0.131 4.771 4.640 0.000 0.000 0.327 192 D C 0.028 176.339 176.300 0.018 0.000 1.277 192 D CA -0.566 53.440 54.000 0.009 0.000 0.950 192 D CB 1.266 42.073 40.800 0.010 0.000 1.438 192 D HN 0.274 nan 8.370 nan 0.000 0.526 193 S N -0.677 115.031 115.700 0.014 0.000 2.474 193 S HA -0.055 4.415 4.470 0.000 0.000 0.235 193 S C 0.543 175.153 174.600 0.017 0.000 0.997 193 S CA 0.837 59.045 58.200 0.013 0.000 0.949 193 S CB -0.168 63.036 63.200 0.007 0.000 0.766 193 S HN 0.375 nan 8.310 nan 0.000 0.517 194 D N 0.461 120.875 120.400 0.023 0.000 2.433 194 D HA 0.120 4.760 4.640 0.000 0.000 0.211 194 D C 1.634 177.961 176.300 0.044 0.000 1.114 194 D CA 0.279 54.296 54.000 0.028 0.000 0.837 194 D CB 0.306 41.122 40.800 0.026 0.000 0.984 194 D HN 0.457 nan 8.370 nan 0.000 0.505 195 S N -0.072 115.662 115.700 0.056 0.000 2.453 195 S HA 0.004 4.474 4.470 0.000 0.000 0.231 195 S C 0.970 175.637 174.600 0.112 0.000 1.005 195 S CA 0.330 58.582 58.200 0.087 0.000 0.949 195 S CB 0.284 63.544 63.200 0.101 0.000 0.774 195 S HN 0.134 nan 8.310 nan 0.000 0.510 196 I N 0.606 121.230 120.570 0.090 0.000 2.619 196 I HA 0.506 4.676 4.170 0.000 0.000 0.292 196 I C -0.835 175.286 176.117 0.008 0.000 1.100 196 I CA -0.512 60.831 61.300 0.072 0.000 1.043 196 I CB 2.450 40.514 38.000 0.106 0.000 1.239 196 I HN 0.128 nan 8.210 nan 0.000 0.420 197 E N 5.069 125.255 120.200 -0.023 0.000 2.275 197 E HA 0.586 4.936 4.350 0.000 0.000 0.270 197 E C -1.928 174.515 176.600 -0.263 0.000 0.882 197 E CA -0.591 55.702 56.400 -0.179 0.000 0.758 197 E CB 2.485 32.066 29.700 -0.199 0.000 1.195 197 E HN 0.325 nan 8.360 nan 0.000 0.419 198 V N 5.008 124.697 119.914 -0.374 0.000 2.435 198 V HA 0.502 4.622 4.120 0.000 0.000 0.290 198 V C -0.789 175.030 176.094 -0.460 0.000 1.030 198 V CA -0.447 61.694 62.300 -0.264 0.000 0.881 198 V CB 0.752 32.500 31.823 -0.124 0.000 0.983 198 V HN 0.544 nan 8.190 nan 0.000 0.445 199 F N 2.832 122.774 119.950 -0.014 0.000 2.508 199 F HA 0.645 5.172 4.527 0.000 0.000 0.325 199 F C 0.178 175.969 175.800 -0.016 0.000 1.090 199 F CA -1.094 56.898 58.000 -0.013 0.000 0.945 199 F CB 1.792 40.784 39.000 -0.014 0.000 1.156 199 F HN 0.195 nan 8.300 nan 0.000 0.463 200 K N 0.778 121.276 120.400 0.164 0.000 2.234 200 K HA 0.392 4.712 4.320 0.000 0.000 0.277 200 K C 0.213 176.867 176.600 0.091 0.000 1.038 200 K CA -0.278 56.063 56.287 0.090 0.000 0.888 200 K CB 0.766 33.298 32.500 0.054 0.000 1.091 200 K HN 0.655 nan 8.250 nan 0.000 0.467 201 T N -0.882 113.708 114.554 0.061 0.000 3.355 201 T HA 0.126 4.476 4.350 0.000 0.000 0.276 201 T C -0.201 174.512 174.700 0.022 0.000 1.003 201 T CA -0.918 61.203 62.100 0.035 0.000 0.943 201 T CB -0.500 68.379 68.868 0.018 0.000 1.158 201 T HN 0.465 nan 8.240 nan 0.000 0.513 202 D N 1.487 121.903 120.400 0.027 0.000 2.382 202 D HA 0.416 5.056 4.640 0.000 0.000 0.245 202 D C -0.222 176.091 176.300 0.023 0.000 1.120 202 D CA -0.550 53.465 54.000 0.025 0.000 0.890 202 D CB 1.385 42.202 40.800 0.029 0.000 1.201 202 D HN 0.370 nan 8.370 nan 0.000 0.433 203 A N 3.134 125.969 122.820 0.024 0.000 2.288 203 A HA 0.533 4.853 4.320 0.000 0.000 0.320 203 A C -2.385 175.218 177.584 0.032 0.000 1.217 203 A CA -1.528 50.518 52.037 0.015 0.000 0.840 203 A CB 0.470 19.469 19.000 -0.002 0.000 1.179 203 A HN 0.404 nan 8.150 nan 0.000 0.504 204 P HA -0.039 nan 4.420 nan 0.000 0.264 204 P C -0.876 176.457 177.300 0.055 0.000 1.183 204 P CA 0.595 63.723 63.100 0.046 0.000 0.763 204 P CB 0.063 31.777 31.700 0.024 0.000 0.807 205 Y N 4.119 124.414 120.300 -0.009 0.000 2.486 205 Y HA 0.272 4.822 4.550 0.000 0.000 0.348 205 Y C 0.991 176.883 175.900 -0.013 0.000 1.000 205 Y CA 0.094 58.187 58.100 -0.012 0.000 1.253 205 Y CB 0.366 38.820 38.460 -0.010 0.000 1.140 205 Y HN 0.183 nan 8.280 nan 0.000 0.526 206 V N 3.013 122.708 119.914 -0.364 0.000 3.252 206 V HA 0.120 4.240 4.120 0.000 0.000 0.320 206 V C 0.886 176.801 176.094 -0.299 0.000 1.459 206 V CA 0.165 62.341 62.300 -0.206 0.000 1.095 206 V CB -0.430 31.325 31.823 -0.112 0.000 0.997 206 V HN 0.612 nan 8.190 nan 0.000 0.469 207 V N 2.878 122.402 119.914 -0.649 0.000 2.332 207 V HA -0.255 3.865 4.120 0.000 0.000 0.248 207 V C 2.821 178.838 176.094 -0.129 0.000 1.055 207 V CA 2.961 65.017 62.300 -0.406 0.000 1.038 207 V CB -0.628 30.894 31.823 -0.500 0.000 0.651 207 V HN 0.874 nan 8.190 nan 0.000 0.450 208 D N 0.423 120.841 120.400 0.030 0.000 2.117 208 D HA -0.232 4.408 4.640 0.000 0.000 0.197 208 D C 1.917 178.234 176.300 0.027 0.000 0.987 208 D CA 1.453 55.505 54.000 0.088 0.000 0.829 208 D CB -0.415 40.490 40.800 0.175 0.000 0.961 208 D HN 0.408 nan 8.370 nan 0.000 0.460 209 K N 0.029 120.435 120.400 0.011 0.000 2.103 209 K HA 0.069 4.389 4.320 0.000 0.000 0.204 209 K C 2.511 179.097 176.600 -0.023 0.000 1.052 209 K CA 0.423 56.709 56.287 -0.001 0.000 0.945 209 K CB -0.038 32.461 32.500 -0.001 0.000 0.722 209 K HN 0.165 nan 8.250 nan 0.000 0.443 210 L N 1.128 122.320 121.223 -0.052 0.000 2.093 210 L HA -0.192 4.148 4.340 0.000 0.000 0.208 210 L C 2.254 179.093 176.870 -0.052 0.000 1.085 210 L CA 1.064 55.867 54.840 -0.061 0.000 0.755 210 L CB -0.462 41.541 42.059 -0.094 0.000 0.904 210 L HN 0.240 nan 8.230 nan 0.000 0.435 211 N N 0.254 118.924 118.700 -0.050 0.000 2.166 211 N HA -0.170 4.570 4.740 0.000 0.000 0.186 211 N C 1.761 177.259 175.510 -0.020 0.000 1.019 211 N CA 1.376 54.401 53.050 -0.043 0.000 0.856 211 N CB 0.020 38.488 38.487 -0.033 0.000 0.993 211 N HN 0.282 nan 8.380 nan 0.000 0.426 212 A N -0.160 122.656 122.820 -0.007 0.000 1.898 212 A HA -0.146 4.174 4.320 0.000 0.000 0.216 212 A C 2.165 179.756 177.584 0.013 0.000 1.181 212 A CA 1.584 53.625 52.037 0.007 0.000 0.620 212 A CB -0.828 18.179 19.000 0.011 0.000 0.819 212 A HN 0.456 nan 8.150 nan 0.000 0.442 213 Q N 0.333 120.134 119.800 0.002 0.000 2.119 213 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 213 Q C 1.941 177.951 176.000 0.016 0.000 0.972 213 Q CA 2.303 58.110 55.803 0.006 0.000 0.847 213 Q CB -0.353 28.379 28.738 -0.010 0.000 0.903 213 Q HN 0.646 nan 8.270 nan 0.000 0.433 214 K N -0.447 119.953 120.400 -0.000 0.000 2.097 214 K HA -0.140 4.180 4.320 0.000 0.000 0.206 214 K C 1.548 178.185 176.600 0.063 0.000 1.049 214 K CA 1.524 57.812 56.287 0.002 0.000 0.933 214 K CB -0.041 32.431 32.500 -0.046 0.000 0.717 214 K HN 0.249 nan 8.250 nan 0.000 0.442 215 N N 0.593 119.327 118.700 0.056 0.000 2.188 215 N HA -0.116 4.624 4.740 0.000 0.000 0.184 215 N C 1.602 177.205 175.510 0.156 0.000 1.018 215 N CA 1.248 54.363 53.050 0.109 0.000 0.858 215 N CB -0.355 38.169 38.487 0.061 0.000 0.989 215 N HN 0.285 nan 8.380 nan 0.000 0.426 216 A N 0.803 123.684 122.820 0.101 0.000 1.877 216 A HA -0.082 4.238 4.320 0.000 0.000 0.216 216 A C 2.500 180.156 177.584 0.122 0.000 1.186 216 A CA 1.319 53.411 52.037 0.092 0.000 0.620 216 A CB -0.832 18.204 19.000 0.059 0.000 0.822 216 A HN 0.096 nan 8.150 nan 0.000 0.443 217 V N -1.143 118.851 119.914 0.132 0.000 2.343 217 V HA -0.260 3.860 4.120 0.000 0.000 0.247 217 V C 2.250 178.488 176.094 0.240 0.000 1.051 217 V CA 1.804 64.214 62.300 0.183 0.000 1.036 217 V CB -0.871 31.025 31.823 0.122 0.000 0.654 217 V HN 0.851 nan 8.190 nan 0.000 0.451 218 W N 1.196 122.511 121.300 0.024 0.000 2.358 218 W HA -0.187 4.473 4.660 0.000 0.000 0.303 218 W C 2.226 178.718 176.519 -0.045 0.000 1.208 218 W CA 1.813 59.142 57.345 -0.027 0.000 1.274 218 W CB -0.355 29.080 29.460 -0.041 0.000 1.138 218 W HN 0.350 nan 8.180 nan 0.000 0.515 219 N N 0.783 119.536 118.700 0.089 0.000 2.244 219 N HA -0.199 4.541 4.740 0.000 0.000 0.183 219 N C 1.630 177.083 175.510 -0.096 0.000 1.016 219 N CA 1.670 54.707 53.050 -0.021 0.000 0.866 219 N CB -0.712 37.816 38.487 0.067 0.000 0.980 219 N HN 0.461 nan 8.380 nan 0.000 0.430 220 E N 0.248 120.432 120.200 -0.027 0.000 2.072 220 E HA -0.152 4.198 4.350 0.000 0.000 0.191 220 E C 1.864 178.331 176.600 -0.222 0.000 0.985 220 E CA 0.758 57.159 56.400 0.002 0.000 0.801 220 E CB 0.027 29.851 29.700 0.206 0.000 0.750 220 E HN 0.112 nan 8.360 nan 0.000 0.452 221 M N 0.142 119.440 119.600 -0.504 0.000 2.117 221 M HA -0.155 4.325 4.480 0.000 0.000 0.262 221 M C 1.934 177.869 176.300 -0.608 0.000 1.065 221 M CA 1.437 56.168 55.300 -0.949 0.000 1.114 221 M CB -0.056 31.916 32.600 -1.046 0.000 1.361 221 M HN 0.123 nan 8.290 nan 0.000 0.408 222 M N -0.711 118.524 119.600 -0.609 0.000 2.086 222 M HA -0.156 4.324 4.480 0.000 0.000 0.261 222 M C 2.129 178.268 176.300 -0.270 0.000 1.067 222 M CA 1.992 57.004 55.300 -0.480 0.000 1.116 222 M CB -1.944 30.393 32.600 -0.438 0.000 1.348 222 M HN 0.297 nan 8.290 nan 0.000 0.407 223 T N 0.591 115.034 114.554 -0.184 0.000 2.720 223 T HA -0.175 4.175 4.350 0.000 0.000 0.268 223 T C 1.566 176.242 174.700 -0.040 0.000 1.037 223 T CA 1.326 63.371 62.100 -0.091 0.000 1.144 223 T CB -0.529 68.317 68.868 -0.036 0.000 0.864 223 T HN 0.309 nan 8.240 nan 0.000 0.444 224 F N 1.493 121.341 119.950 -0.170 0.000 2.161 224 F HA 0.018 4.545 4.527 0.000 0.000 0.300 224 F C 1.576 177.370 175.800 -0.010 0.000 1.089 224 F CA 1.149 59.101 58.000 -0.080 0.000 1.282 224 F CB -0.281 38.608 39.000 -0.186 0.000 1.010 224 F HN 0.069 nan 8.300 nan 0.000 0.485 225 L N -0.220 120.941 121.223 -0.103 0.000 2.592 225 L HA 0.268 4.608 4.340 0.000 0.000 0.227 225 L C 1.499 178.257 176.870 -0.186 0.000 1.127 225 L CA 0.495 55.187 54.840 -0.248 0.000 0.884 225 L CB -0.797 41.092 42.059 -0.284 0.000 1.065 225 L HN 0.356 nan 8.230 nan 0.000 0.457 226 G N 1.216 109.932 108.800 -0.140 0.000 2.176 226 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 226 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 226 G C 0.058 174.805 174.900 -0.256 0.000 1.024 226 G CA -0.098 44.909 45.100 -0.156 0.000 0.755 226 G HN 0.320 nan 8.290 nan 0.000 0.507 227 I N 0.218 120.645 120.570 -0.239 0.000 2.359 227 I HA 0.288 4.458 4.170 0.000 0.000 0.294 227 I C 0.854 176.841 176.117 -0.216 0.000 0.987 227 I CA -0.917 60.224 61.300 -0.264 0.000 1.225 227 I CB 1.294 39.122 38.000 -0.287 0.000 1.366 227 I HN -0.036 nan 8.210 nan 0.000 0.466 228 K N 5.108 125.381 120.400 -0.212 0.000 2.489 228 K HA 0.060 4.380 4.320 0.000 0.000 0.278 228 K C -0.546 175.990 176.600 -0.106 0.000 1.000 228 K CA 0.338 56.541 56.287 -0.140 0.000 1.012 228 K CB 0.079 32.508 32.500 -0.118 0.000 0.903 228 K HN 0.728 nan 8.250 nan 0.000 0.485 229 N N -0.145 118.518 118.700 -0.062 0.000 2.710 229 N HA 0.422 5.162 4.740 0.000 0.000 0.257 229 N C -1.153 174.358 175.510 0.001 0.000 1.327 229 N CA -0.888 52.151 53.050 -0.019 0.000 0.861 229 N CB 0.951 39.421 38.487 -0.029 0.000 1.532 229 N HN 0.424 nan 8.380 nan 0.000 0.499 247 D N 0.873 121.264 120.400 -0.015 0.000 2.106 247 D HA -0.220 4.420 4.640 0.000 0.000 0.191 247 D C 1.187 177.473 176.300 -0.024 0.000 0.997 247 D CA 1.739 55.725 54.000 -0.023 0.000 0.834 247 D CB 0.099 40.889 40.800 -0.018 0.000 0.956 247 D HN 0.576 nan 8.370 nan 0.000 0.448 248 E N -0.255 119.936 120.200 -0.014 0.000 2.110 248 E HA -0.201 4.149 4.350 0.000 0.000 0.193 248 E C 2.265 178.860 176.600 -0.009 0.000 0.988 248 E CA 0.906 57.300 56.400 -0.010 0.000 0.804 248 E CB 0.078 29.776 29.700 -0.004 0.000 0.745 248 E HN 0.411 nan 8.360 nan 0.000 0.458 249 Q N 0.118 119.914 119.800 -0.007 0.000 2.079 249 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 249 Q C 2.321 178.313 176.000 -0.013 0.000 0.974 249 Q CA 1.498 57.300 55.803 -0.002 0.000 0.840 249 Q CB -0.046 28.696 28.738 0.006 0.000 0.898 249 Q HN 0.401 nan 8.270 nan 0.000 0.430 250 I N 0.423 120.974 120.570 -0.031 0.000 2.202 250 I HA -0.235 3.935 4.170 0.000 0.000 0.242 250 I C 2.398 178.472 176.117 -0.070 0.000 1.091 250 I CA 1.042 62.306 61.300 -0.060 0.000 1.368 250 I CB -0.170 37.780 38.000 -0.084 0.000 1.058 250 I HN 0.188 nan 8.210 nan 0.000 0.410 251 E N 1.232 121.394 120.200 -0.063 0.000 2.058 251 E HA -0.188 4.162 4.350 0.000 0.000 0.194 251 E C 2.207 178.812 176.600 0.009 0.000 0.997 251 E CA 1.941 58.307 56.400 -0.056 0.000 0.801 251 E CB -0.085 29.592 29.700 -0.038 0.000 0.746 251 E HN 0.271 nan 8.360 nan 0.000 0.450 252 S N -0.327 115.379 115.700 0.010 0.000 2.383 252 S HA -0.106 4.364 4.470 0.000 0.000 0.227 252 S C 2.094 176.716 174.600 0.037 0.000 1.026 252 S CA 1.010 59.225 58.200 0.026 0.000 0.981 252 S CB -0.290 62.916 63.200 0.009 0.000 0.818 252 S HN 0.241 nan 8.310 nan 0.000 0.472 253 S N 1.252 116.964 115.700 0.020 0.000 2.370 253 S HA -0.078 4.392 4.470 0.000 0.000 0.226 253 S C 2.183 176.869 174.600 0.144 0.000 1.033 253 S CA 1.239 59.442 58.200 0.005 0.000 1.011 253 S CB -0.844 62.330 63.200 -0.043 0.000 0.852 253 S HN 0.665 nan 8.310 nan 0.000 0.457 254 G N 0.845 109.765 108.800 0.200 0.000 2.422 254 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 254 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 254 G C 1.371 176.653 174.900 0.637 0.000 1.140 254 G CA 1.237 46.651 45.100 0.523 0.000 0.775 254 G HN 0.483 nan 8.290 nan 0.000 0.545 255 T N 0.977 115.740 114.554 0.348 0.000 2.833 255 T HA -0.094 4.256 4.350 0.000 0.000 0.269 255 T C 2.528 177.296 174.700 0.113 0.000 1.054 255 T CA 0.977 63.215 62.100 0.229 0.000 1.135 255 T CB -0.126 68.812 68.868 0.117 0.000 0.869 255 T HN 0.078 nan 8.240 nan 0.000 0.466 256 V N 0.781 120.730 119.914 0.058 0.000 2.392 256 V HA -0.162 3.958 4.120 0.000 0.000 0.249 256 V C 1.954 177.905 176.094 -0.239 0.000 1.059 256 V CA 1.735 63.941 62.300 -0.156 0.000 1.051 256 V CB -0.679 30.944 31.823 -0.334 0.000 0.658 256 V HN 0.482 nan 8.190 nan 0.000 0.455 257 F N -1.458 118.503 119.950 0.019 0.000 2.387 257 F HA 0.108 4.635 4.527 0.000 0.000 0.294 257 F C 1.852 177.453 175.800 -0.332 0.000 1.093 257 F CA 0.639 58.611 58.000 -0.048 0.000 1.420 257 F CB -0.389 38.736 39.000 0.209 0.000 1.086 257 F HN 0.084 nan 8.300 nan 0.000 0.531 258 L N 1.489 122.679 121.223 -0.055 0.000 2.095 258 L HA -0.085 4.255 4.340 0.000 0.000 0.204 258 L C 2.434 179.167 176.870 -0.229 0.000 1.080 258 L CA 1.756 56.403 54.840 -0.323 0.000 0.759 258 L CB -0.893 41.096 42.059 -0.117 0.000 0.914 258 L HN 0.162 nan 8.230 nan 0.000 0.439 259 K N -1.515 118.821 120.400 -0.106 0.000 2.147 259 K HA -0.137 4.183 4.320 0.000 0.000 0.205 259 K C 2.138 178.671 176.600 -0.112 0.000 1.049 259 K CA 1.617 57.846 56.287 -0.097 0.000 0.936 259 K CB -0.570 31.893 32.500 -0.062 0.000 0.722 259 K HN 0.279 nan 8.250 nan 0.000 0.446 260 S N 0.516 116.146 115.700 -0.117 0.000 2.383 260 S HA -0.030 4.440 4.470 0.000 0.000 0.227 260 S C 1.988 176.555 174.600 -0.055 0.000 1.026 260 S CA 0.685 58.843 58.200 -0.070 0.000 0.981 260 S CB -0.090 63.081 63.200 -0.048 0.000 0.818 260 S HN 0.439 nan 8.310 nan 0.000 0.472 261 R N 0.851 121.259 120.500 -0.153 0.000 2.073 261 R HA -0.014 4.326 4.340 0.000 0.000 0.229 261 R C 2.467 178.669 176.300 -0.164 0.000 1.120 261 R CA 1.558 57.571 56.100 -0.146 0.000 0.967 261 R CB -0.298 29.764 30.300 -0.396 0.000 0.862 261 R HN 0.702 nan 8.270 nan 0.000 0.436 262 E N 0.766 120.830 120.200 -0.226 0.000 2.204 262 E HA -0.185 4.165 4.350 0.000 0.000 0.194 262 E C 1.723 178.262 176.600 -0.102 0.000 0.989 262 E CA 0.721 57.008 56.400 -0.187 0.000 0.824 262 E CB -0.094 29.499 29.700 -0.178 0.000 0.756 262 E HN 0.239 nan 8.360 nan 0.000 0.477 263 E N 1.696 121.847 120.200 -0.081 0.000 2.047 263 E HA -0.155 4.195 4.350 0.000 0.000 0.191 263 E C 2.060 178.639 176.600 -0.035 0.000 0.987 263 E CA 1.342 57.707 56.400 -0.058 0.000 0.799 263 E CB -0.099 29.565 29.700 -0.059 0.000 0.752 263 E HN 0.312 nan 8.360 nan 0.000 0.449 264 A N 0.723 123.540 122.820 -0.004 0.000 1.969 264 A HA -0.166 4.154 4.320 0.000 0.000 0.218 264 A C 2.645 180.230 177.584 0.001 0.000 1.169 264 A CA 1.304 53.351 52.037 0.016 0.000 0.635 264 A CB -1.191 17.840 19.000 0.052 0.000 0.810 264 A HN 0.499 nan 8.150 nan 0.000 0.445 265 C N -0.393 118.916 119.300 0.014 0.000 2.413 265 C HA -0.145 4.315 4.460 0.000 0.000 0.276 265 C C 2.656 177.631 174.990 -0.024 0.000 1.248 265 C CA 1.598 60.622 59.018 0.010 0.000 1.742 265 C CB -1.092 26.620 27.740 -0.047 0.000 2.017 265 C HN 0.771 nan 8.230 nan 0.000 0.481 266 E N 0.145 120.329 120.200 -0.027 0.000 2.077 266 E HA -0.231 4.119 4.350 0.000 0.000 0.193 266 E C 2.164 178.775 176.600 0.018 0.000 0.989 266 E CA 1.311 57.703 56.400 -0.013 0.000 0.800 266 E CB -0.097 29.589 29.700 -0.023 0.000 0.746 266 E HN 0.619 nan 8.360 nan 0.000 0.452 267 K N 0.214 120.628 120.400 0.024 0.000 2.057 267 K HA -0.131 4.189 4.320 0.000 0.000 0.207 267 K C 2.237 178.896 176.600 0.098 0.000 1.049 267 K CA 1.444 57.800 56.287 0.116 0.000 0.931 267 K CB -0.149 32.388 32.500 0.062 0.000 0.714 267 K HN 0.244 nan 8.250 nan 0.000 0.440 268 I N 1.487 122.053 120.570 -0.006 0.000 2.179 268 I HA -0.319 3.851 4.170 0.000 0.000 0.242 268 I C 1.803 177.914 176.117 -0.009 0.000 1.088 268 I CA 1.493 62.758 61.300 -0.057 0.000 1.357 268 I CB -0.411 37.443 38.000 -0.243 0.000 1.051 268 I HN 0.269 nan 8.210 nan 0.000 0.409 269 N N 0.240 118.936 118.700 -0.007 0.000 2.120 269 N HA -0.193 4.547 4.740 0.000 0.000 0.188 269 N C 1.718 177.236 175.510 0.012 0.000 1.024 269 N CA 1.116 54.175 53.050 0.014 0.000 0.852 269 N CB -0.032 38.457 38.487 0.004 0.000 1.003 269 N HN 0.403 nan 8.380 nan 0.000 0.424 270 E N 0.973 121.180 120.200 0.012 0.000 2.072 270 E HA -0.127 4.223 4.350 0.000 0.000 0.191 270 E C 2.072 178.606 176.600 -0.110 0.000 0.985 270 E CA 0.546 56.951 56.400 0.009 0.000 0.801 270 E CB -0.012 29.751 29.700 0.105 0.000 0.750 270 E HN 0.322 nan 8.360 nan 0.000 0.452 271 L N -0.073 120.990 121.223 -0.267 0.000 2.027 271 L HA -0.167 4.173 4.340 0.000 0.000 0.206 271 L C 1.627 178.263 176.870 -0.390 0.000 1.074 271 L CA 1.507 55.972 54.840 -0.625 0.000 0.745 271 L CB -0.004 41.462 42.059 -0.988 0.000 0.898 271 L HN 0.210 nan 8.230 nan 0.000 0.433 272 Y N -0.484 119.810 120.300 -0.011 0.000 2.449 272 Y HA 0.322 4.872 4.550 0.000 0.000 0.254 272 Y C 1.503 177.434 175.900 0.052 0.000 1.140 272 Y CA 0.075 58.215 58.100 0.066 0.000 1.272 272 Y CB -0.113 38.488 38.460 0.235 0.000 1.114 272 Y HN 0.289 nan 8.280 nan 0.000 0.525 273 G N 1.092 109.972 108.800 0.132 0.000 2.225 273 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 273 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 273 G C -0.153 174.793 174.900 0.078 0.000 1.060 273 G CA 0.204 45.354 45.100 0.083 0.000 0.833 273 G HN 0.276 nan 8.290 nan 0.000 0.498 274 L N -1.550 119.717 121.223 0.074 0.000 2.397 274 L HA 0.548 4.888 4.340 0.000 0.000 0.266 274 L C 1.145 178.020 176.870 0.009 0.000 1.040 274 L CA -0.983 53.873 54.840 0.027 0.000 0.800 274 L CB 0.965 43.021 42.059 -0.004 0.000 1.324 274 L HN 0.127 nan 8.230 nan 0.000 0.469 275 N N -1.285 117.413 118.700 -0.004 0.000 2.416 275 N HA 0.178 4.918 4.740 0.000 0.000 0.267 275 N C -0.928 174.583 175.510 0.002 0.000 1.294 275 N CA -0.243 52.807 53.050 -0.001 0.000 0.891 275 N CB 0.928 39.416 38.487 0.001 0.000 1.238 275 N HN 0.122 nan 8.380 nan 0.000 0.508 276 V N 1.475 121.390 119.914 0.002 0.000 2.673 276 V HA 0.028 4.148 4.120 0.000 0.000 0.303 276 V C 0.371 176.479 176.094 0.024 0.000 1.046 276 V CA 0.387 62.710 62.300 0.038 0.000 1.126 276 V CB 0.528 32.373 31.823 0.036 0.000 0.934 276 V HN 0.248 nan 8.190 nan 0.000 0.487 277 K N 3.126 123.542 120.400 0.025 0.000 2.477 277 K HA 0.819 5.139 4.320 0.000 0.000 0.255 277 K C -1.509 174.954 176.600 -0.230 0.000 0.952 277 K CA -0.774 55.463 56.287 -0.084 0.000 0.826 277 K CB 2.833 35.297 32.500 -0.060 0.000 1.331 277 K HN 0.390 nan 8.250 nan 0.000 0.437 278 V N 2.141 121.793 119.914 -0.436 0.000 2.841 278 V HA 0.664 4.784 4.120 0.000 0.000 0.310 278 V C -1.811 174.022 176.094 -0.436 0.000 1.090 278 V CA -0.355 61.484 62.300 -0.769 0.000 0.930 278 V CB 1.840 32.738 31.823 -1.541 0.000 1.014 278 V HN 0.897 nan 8.190 nan 0.000 0.425 279 K N 3.893 124.108 120.400 -0.308 0.000 2.617 279 K HA 0.506 4.826 4.320 0.000 0.000 0.293 279 K C -1.548 175.059 176.600 0.012 0.000 1.034 279 K CA -0.901 55.324 56.287 -0.103 0.000 0.884 279 K CB 1.206 33.691 32.500 -0.024 0.000 1.541 279 K HN 0.341 nan 8.250 nan 0.000 0.409 280 F N 1.974 121.985 119.950 0.100 0.000 2.495 280 F HA 0.211 4.738 4.527 0.000 0.000 0.365 280 F C 2.119 177.918 175.800 -0.001 0.000 1.090 280 F CA -0.061 57.946 58.000 0.012 0.000 1.235 280 F CB 1.058 40.052 39.000 -0.010 0.000 1.119 280 F HN 0.641 nan 8.300 nan 0.000 0.562 281 R N 2.861 123.450 120.500 0.148 0.000 2.091 281 R HA -0.218 4.122 4.340 0.000 0.000 0.238 281 R C 0.422 176.815 176.300 0.155 0.000 1.136 281 R CA 1.077 57.252 56.100 0.124 0.000 0.959 281 R CB -0.324 30.036 30.300 0.100 0.000 0.856 281 R HN 0.617 nan 8.270 nan 0.000 0.437 282 Y N 3.364 123.690 120.300 0.044 0.000 2.730 282 Y HA 0.014 4.564 4.550 0.000 0.000 0.354 282 Y C -0.532 175.376 175.900 0.013 0.000 1.139 282 Y CA 0.286 58.392 58.100 0.011 0.000 1.516 282 Y CB -0.546 37.896 38.460 -0.031 0.000 1.204 282 Y HN 0.321 nan 8.280 nan 0.000 0.520 283 D N 0.000 120.226 120.400 -0.290 0.000 6.856 283 D HA 0.000 4.640 4.640 0.000 0.000 0.175 283 D CA 0.000 53.844 54.000 -0.261 0.000 0.868 283 D CB 0.000 40.561 40.800 -0.398 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683