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 1ng5_1_B DATA FIRST_RESID 5 DATA SEQUENCE QERANYEKLQ QKFQMLMSKH QAHVRPQFES LEKINKDIVG WIKLSGTSLN DATA SEQUENCE YPVLQGKTNH DYLNLDFERE HRRKGSIFMD FRNELKNLNH NTILYGHHVG DATA SEQUENCE DNTMFDVLED YLKQSFYEKH KIIEFDNKYG KYQLQVFSAY KTTXXXXXIR DATA SEQUENCE TDFENDQDYQ QFLDETKRKS VINSDVNVTV KDKIMTLSTC EDAYSETTKR DATA SEQUENCE IVVVAKIIKV S 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.046 176.000 0.076 0.000 1.003 5 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 5 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 6 E N 0.745 121.001 120.200 0.094 0.000 2.058 6 E HA -0.176 4.179 4.350 0.007 0.000 0.194 6 E C 1.831 178.606 176.600 0.292 0.000 0.997 6 E CA 1.384 57.874 56.400 0.150 0.000 0.801 6 E CB 0.041 29.845 29.700 0.173 0.000 0.746 6 E HN 0.275 nan 8.360 nan 0.000 0.450 7 R N -0.314 120.340 120.500 0.257 0.000 2.096 7 R HA -0.123 4.222 4.340 0.007 0.000 0.235 7 R C 2.293 178.746 176.300 0.256 0.000 1.127 7 R CA 1.015 57.286 56.100 0.284 0.000 0.968 7 R CB -0.201 30.207 30.300 0.181 0.000 0.861 7 R HN 0.145 nan 8.270 nan 0.000 0.440 8 A N 1.087 124.013 122.820 0.177 0.000 1.897 8 A HA -0.147 4.177 4.320 0.007 0.000 0.215 8 A C 1.735 179.410 177.584 0.152 0.000 1.181 8 A CA 1.359 53.481 52.037 0.141 0.000 0.620 8 A CB -0.580 18.477 19.000 0.096 0.000 0.821 8 A HN 0.384 nan 8.150 nan 0.000 0.443 9 N N -1.710 117.070 118.700 0.134 0.000 2.104 9 N HA -0.196 4.549 4.740 0.007 0.000 0.190 9 N C 1.589 177.216 175.510 0.195 0.000 1.024 9 N CA 1.626 54.755 53.050 0.131 0.000 0.853 9 N CB -0.284 38.216 38.487 0.022 0.000 1.008 9 N HN 0.575 nan 8.380 nan 0.000 0.424 10 Y N 1.274 121.754 120.300 0.301 0.000 2.200 10 Y HA -0.122 4.433 4.550 0.007 0.000 0.290 10 Y C 2.467 178.467 175.900 0.167 0.000 1.137 10 Y CA 0.968 59.218 58.100 0.250 0.000 1.163 10 Y CB -0.370 38.261 38.460 0.285 0.000 0.988 10 Y HN 0.123 nan 8.280 nan 0.000 0.518 11 E N 0.581 120.959 120.200 0.296 0.000 2.118 11 E HA -0.277 4.078 4.350 0.007 0.000 0.195 11 E C 2.209 178.898 176.600 0.148 0.000 0.992 11 E CA 1.395 57.909 56.400 0.190 0.000 0.804 11 E CB -0.070 29.721 29.700 0.150 0.000 0.741 11 E HN 0.385 nan 8.360 nan 0.000 0.458 12 K N 0.141 120.627 120.400 0.144 0.000 2.057 12 K HA -0.148 4.176 4.320 0.007 0.000 0.206 12 K C 2.276 178.938 176.600 0.103 0.000 1.050 12 K CA 0.860 57.213 56.287 0.110 0.000 0.935 12 K CB -0.068 32.500 32.500 0.113 0.000 0.715 12 K HN 0.133 nan 8.250 nan 0.000 0.439 13 L N 1.687 122.981 121.223 0.119 0.000 2.109 13 L HA -0.123 4.222 4.340 0.007 0.000 0.207 13 L C 2.086 179.041 176.870 0.141 0.000 1.086 13 L CA 1.545 56.426 54.840 0.068 0.000 0.760 13 L CB -0.271 41.688 42.059 -0.166 0.000 0.910 13 L HN 0.207 nan 8.230 nan 0.000 0.437 14 Q N -1.024 118.913 119.800 0.228 0.000 2.084 14 Q HA -0.246 4.098 4.340 0.007 0.000 0.202 14 Q C 2.179 178.227 176.000 0.079 0.000 0.978 14 Q CA 1.888 57.834 55.803 0.239 0.000 0.844 14 Q CB -0.255 28.635 28.738 0.254 0.000 0.898 14 Q HN 0.636 nan 8.270 nan 0.000 0.426 15 Q N 0.609 120.447 119.800 0.063 0.000 2.167 15 Q HA -0.153 4.191 4.340 0.007 0.000 0.202 15 Q C 1.952 177.933 176.000 -0.031 0.000 0.970 15 Q CA 1.040 56.850 55.803 0.012 0.000 0.855 15 Q CB -0.039 28.714 28.738 0.025 0.000 0.911 15 Q HN 0.206 nan 8.270 nan 0.000 0.438 16 K N 0.151 120.540 120.400 -0.017 0.000 2.103 16 K HA -0.134 4.190 4.320 0.007 0.000 0.204 16 K C 1.811 178.345 176.600 -0.110 0.000 1.052 16 K CA 0.692 56.951 56.287 -0.048 0.000 0.945 16 K CB -0.079 32.415 32.500 -0.011 0.000 0.722 16 K HN 0.072 nan 8.250 nan 0.000 0.443 17 F N 2.479 122.222 119.950 -0.345 0.000 2.134 17 F HA -0.181 4.352 4.527 0.010 0.000 0.299 17 F C 1.950 177.480 175.800 -0.450 0.000 1.097 17 F CA 1.677 59.332 58.000 -0.575 0.000 1.264 17 F CB -0.146 38.144 39.000 -1.184 0.000 1.001 17 F HN 0.129 nan 8.300 nan 0.000 0.479 18 Q N -0.670 118.914 119.800 -0.361 0.000 2.167 18 Q HA -0.207 4.137 4.340 0.007 0.000 0.202 18 Q C 2.306 178.118 176.000 -0.314 0.000 0.970 18 Q CA 1.498 57.090 55.803 -0.352 0.000 0.855 18 Q CB -0.382 28.254 28.738 -0.170 0.000 0.911 18 Q HN 0.449 nan 8.270 nan 0.000 0.438 19 M N 0.898 120.350 119.600 -0.248 0.000 2.086 19 M HA -0.145 4.339 4.480 0.007 0.000 0.261 19 M C 1.886 178.022 176.300 -0.272 0.000 1.067 19 M CA 1.623 56.796 55.300 -0.211 0.000 1.116 19 M CB -0.344 32.166 32.600 -0.148 0.000 1.348 19 M HN 0.283 nan 8.290 nan 0.000 0.407 20 L N -0.229 120.811 121.223 -0.304 0.000 2.083 20 L HA -0.224 4.121 4.340 0.007 0.000 0.209 20 L C 2.604 179.271 176.870 -0.339 0.000 1.083 20 L CA 1.096 55.768 54.840 -0.279 0.000 0.752 20 L CB -0.512 41.409 42.059 -0.230 0.000 0.899 20 L HN 0.358 nan 8.230 nan 0.000 0.433 21 M N -1.121 118.168 119.600 -0.517 0.000 2.229 21 M HA -0.156 4.329 4.480 0.007 0.000 0.264 21 M C 2.240 178.362 176.300 -0.296 0.000 1.063 21 M CA 1.469 56.490 55.300 -0.465 0.000 1.114 21 M CB -0.153 32.083 32.600 -0.605 0.000 1.387 21 M HN 0.202 nan 8.290 nan 0.000 0.420 22 S N -0.059 115.469 115.700 -0.287 0.000 2.439 22 S HA -0.052 4.423 4.470 0.007 0.000 0.224 22 S C 1.730 176.174 174.600 -0.259 0.000 1.029 22 S CA 0.738 58.801 58.200 -0.228 0.000 0.946 22 S CB -0.136 62.947 63.200 -0.195 0.000 0.797 22 S HN 0.375 nan 8.310 nan 0.000 0.504 23 K N 1.170 121.356 120.400 -0.357 0.000 2.365 23 K HA -0.035 4.290 4.320 0.007 0.000 0.199 23 K C 0.449 176.622 176.600 -0.711 0.000 1.045 23 K CA 1.080 57.051 56.287 -0.527 0.000 0.962 23 K CB 0.072 32.187 32.500 -0.643 0.000 0.759 23 K HN 0.328 nan 8.250 nan 0.000 0.469 24 H N 0.383 119.336 119.070 -0.196 0.000 2.637 24 H HA 0.138 4.697 4.556 0.004 0.000 0.245 24 H C 0.312 175.510 175.328 -0.218 0.000 1.190 24 H CA -0.360 55.562 56.048 -0.210 0.000 0.934 24 H CB 0.394 30.078 29.762 -0.130 0.000 1.950 24 H HN 0.181 nan 8.280 nan 0.000 0.614 25 Q N 1.172 120.885 119.800 -0.144 0.000 2.431 25 Q HA -0.343 4.001 4.340 0.007 0.000 0.367 25 Q C 2.074 178.039 176.000 -0.059 0.000 0.892 25 Q CA 2.335 58.067 55.803 -0.120 0.000 0.960 25 Q CB -1.029 27.630 28.738 -0.132 0.000 1.038 25 Q HN 0.495 nan 8.270 nan 0.000 0.694 26 A N 1.301 124.098 122.820 -0.038 0.000 1.841 26 A HA -0.112 4.212 4.320 0.007 0.000 0.214 26 A C 0.691 178.378 177.584 0.172 0.000 1.195 26 A CA 1.010 53.090 52.037 0.072 0.000 0.611 26 A CB -1.255 17.820 19.000 0.125 0.000 0.835 26 A HN 0.597 nan 8.150 nan 0.000 0.443 27 H N -0.733 118.350 119.070 0.021 0.000 3.231 27 H HA 0.106 4.660 4.556 -0.004 0.000 0.280 27 H C 0.821 176.159 175.328 0.016 0.000 0.901 27 H CA 0.048 56.102 56.048 0.009 0.000 1.414 27 H CB 0.738 30.494 29.762 -0.009 0.000 1.433 27 H HN 0.157 nan 8.280 nan 0.000 0.549 28 V N 3.990 123.996 119.914 0.154 0.000 3.565 28 V HA -0.065 4.059 4.120 0.007 0.000 0.260 28 V C 2.288 178.517 176.094 0.225 0.000 1.231 28 V CA 0.827 63.248 62.300 0.203 0.000 1.100 28 V CB -0.092 31.854 31.823 0.205 0.000 0.807 28 V HN 0.593 nan 8.190 nan 0.000 0.454 29 R N 1.031 121.577 120.500 0.077 0.000 2.081 29 R HA -0.054 4.291 4.340 0.007 0.000 0.235 29 R C -0.339 175.958 176.300 -0.005 0.000 1.131 29 R CA 2.162 58.273 56.100 0.018 0.000 0.960 29 R CB -1.205 29.067 30.300 -0.048 0.000 0.856 29 R HN 0.445 nan 8.270 nan 0.000 0.436 30 P HA -0.143 nan 4.420 nan 0.000 0.215 30 P C 0.758 177.915 177.300 -0.238 0.000 1.157 30 P CA 1.409 64.317 63.100 -0.320 0.000 0.868 30 P CB -0.003 31.177 31.700 -0.866 0.000 0.788 31 Q N -1.411 118.274 119.800 -0.192 0.000 2.045 31 Q HA -0.193 4.152 4.340 0.007 0.000 0.206 31 Q C 2.059 177.912 176.000 -0.244 0.000 0.991 31 Q CA 1.658 57.345 55.803 -0.194 0.000 0.851 31 Q CB -0.770 27.771 28.738 -0.328 0.000 0.911 31 Q HN 0.255 nan 8.270 nan 0.000 0.418 32 F N 1.075 121.045 119.950 0.033 0.000 2.146 32 F HA -0.103 4.427 4.527 0.004 0.000 0.298 32 F C 2.178 177.986 175.800 0.014 0.000 1.096 32 F CA 0.990 59.016 58.000 0.044 0.000 1.275 32 F CB -0.174 38.830 39.000 0.007 0.000 1.008 32 F HN 0.063 nan 8.300 nan 0.000 0.480 33 E N -0.544 119.731 120.200 0.126 0.000 2.265 33 E HA -0.193 4.162 4.350 0.007 0.000 0.196 33 E C 2.267 178.896 176.600 0.049 0.000 0.996 33 E CA 1.208 57.649 56.400 0.068 0.000 0.832 33 E CB -0.319 29.395 29.700 0.024 0.000 0.756 33 E HN 0.310 nan 8.360 nan 0.000 0.491 34 S N 0.665 116.379 115.700 0.024 0.000 2.377 34 S HA -0.091 4.384 4.470 0.007 0.000 0.223 34 S C 1.933 176.555 174.600 0.036 0.000 1.030 34 S CA 0.326 58.538 58.200 0.019 0.000 0.970 34 S CB 0.034 63.233 63.200 -0.002 0.000 0.830 34 S HN 0.079 nan 8.310 nan 0.000 0.473 35 L N 2.179 123.421 121.223 0.031 0.000 2.131 35 L HA 0.043 4.387 4.340 0.007 0.000 0.210 35 L C 2.269 179.205 176.870 0.110 0.000 1.092 35 L CA 1.740 56.620 54.840 0.067 0.000 0.759 35 L CB -0.820 41.277 42.059 0.064 0.000 0.903 35 L HN 0.430 nan 8.230 nan 0.000 0.435 36 E N -0.976 119.293 120.200 0.114 0.000 2.409 36 E HA -0.183 4.172 4.350 0.007 0.000 0.198 36 E C 1.736 178.391 176.600 0.092 0.000 1.024 36 E CA 0.419 56.885 56.400 0.110 0.000 0.861 36 E CB -0.051 29.711 29.700 0.103 0.000 0.788 36 E HN 0.472 nan 8.360 nan 0.000 0.521 37 K N 0.333 120.781 120.400 0.080 0.000 2.432 37 K HA -0.015 4.310 4.320 0.007 0.000 0.196 37 K C 1.633 178.282 176.600 0.082 0.000 1.038 37 K CA 0.361 56.690 56.287 0.070 0.000 0.986 37 K CB 0.294 32.827 32.500 0.056 0.000 0.782 37 K HN 0.113 nan 8.250 nan 0.000 0.485 38 I N 0.460 121.095 120.570 0.108 0.000 2.429 38 I HA -0.038 4.136 4.170 0.007 0.000 0.247 38 I C 0.629 176.829 176.117 0.137 0.000 1.099 38 I CA 0.761 62.143 61.300 0.137 0.000 1.422 38 I CB -0.703 37.422 38.000 0.209 0.000 1.112 38 I HN 0.063 nan 8.210 nan 0.000 0.430 39 N N 0.921 119.707 118.700 0.143 0.000 2.542 39 N HA 0.058 4.802 4.740 0.007 0.000 0.288 39 N C 0.443 176.024 175.510 0.118 0.000 1.115 39 N CA -0.182 52.949 53.050 0.135 0.000 0.924 39 N CB 1.786 40.372 38.487 0.164 0.000 1.526 39 N HN -0.238 nan 8.380 nan 0.000 0.515 40 K N 1.366 121.831 120.400 0.107 0.000 2.281 40 K HA -0.060 4.264 4.320 0.007 0.000 0.203 40 K C -0.071 176.590 176.600 0.102 0.000 1.046 40 K CA 1.133 57.479 56.287 0.099 0.000 0.938 40 K CB 0.198 32.752 32.500 0.090 0.000 0.737 40 K HN 0.548 nan 8.250 nan 0.000 0.458 41 D N 0.184 120.645 120.400 0.101 0.000 2.349 41 D HA 0.029 4.674 4.640 0.007 0.000 0.224 41 D C 0.286 176.591 176.300 0.008 0.000 1.029 41 D CA 0.164 54.202 54.000 0.063 0.000 0.879 41 D CB 0.089 40.926 40.800 0.063 0.000 0.906 41 D HN 0.195 nan 8.370 nan 0.000 0.528 42 I N 1.186 121.790 120.570 0.057 0.000 2.421 42 I HA -0.043 4.132 4.170 0.007 0.000 0.291 42 I C 1.363 177.558 176.117 0.129 0.000 1.089 42 I CA -0.063 61.288 61.300 0.084 0.000 1.354 42 I CB 1.666 39.749 38.000 0.139 0.000 1.413 42 I HN -0.210 nan 8.210 nan 0.000 0.513 43 V N 6.300 126.280 119.914 0.111 0.000 3.565 43 V HA 0.446 4.571 4.120 0.007 0.000 0.260 43 V C 0.753 176.876 176.094 0.048 0.000 1.231 43 V CA 1.168 63.532 62.300 0.105 0.000 1.100 43 V CB 0.481 32.377 31.823 0.121 0.000 0.807 43 V HN 0.920 nan 8.190 nan 0.000 0.454 44 G N -1.749 107.108 108.800 0.096 0.000 2.428 44 G HA2 0.329 4.294 3.960 0.007 0.000 0.304 44 G HA3 0.329 4.294 3.960 0.007 0.000 0.304 44 G C -2.420 172.582 174.900 0.169 0.000 1.303 44 G CA -0.295 44.764 45.100 -0.067 0.000 0.825 44 G HN 0.082 nan 8.290 nan 0.000 0.484 45 W N 0.473 121.658 121.300 -0.193 0.000 3.097 45 W HA 0.706 5.372 4.660 0.010 0.000 0.335 45 W C -1.915 174.575 176.519 -0.047 0.000 1.114 45 W CA -0.916 56.340 57.345 -0.147 0.000 1.231 45 W CB 1.796 30.998 29.460 -0.431 0.000 1.388 45 W HN 0.556 nan 8.180 nan 0.000 0.485 46 I N 6.444 126.971 120.570 -0.072 0.000 2.433 46 I HA 0.432 4.606 4.170 0.007 0.000 0.292 46 I C -0.982 175.249 176.117 0.189 0.000 1.001 46 I CA -0.393 61.035 61.300 0.214 0.000 1.119 46 I CB 1.491 39.664 38.000 0.288 0.000 1.289 46 I HN 0.412 nan 8.210 nan 0.000 0.438 47 K N 7.222 127.812 120.400 0.317 0.000 2.543 47 K HA 0.464 4.788 4.320 0.007 0.000 0.255 47 K C -2.317 174.425 176.600 0.237 0.000 0.934 47 K CA -0.748 55.712 56.287 0.288 0.000 0.810 47 K CB 2.033 34.782 32.500 0.415 0.000 1.315 47 K HN 0.488 nan 8.250 nan 0.000 0.433 48 L N 3.118 124.452 121.223 0.185 0.000 2.377 48 L HA 0.434 4.779 4.340 0.007 0.000 0.270 48 L C -1.030 175.917 176.870 0.129 0.000 0.991 48 L CA 0.069 55.011 54.840 0.168 0.000 0.851 48 L CB 1.577 43.740 42.059 0.173 0.000 1.218 48 L HN 0.608 nan 8.230 nan 0.000 0.420 49 S N 3.408 119.186 115.700 0.131 0.000 2.558 49 S HA 0.427 4.901 4.470 0.007 0.000 0.293 49 S C 1.223 175.887 174.600 0.106 0.000 1.292 49 S CA 0.807 59.069 58.200 0.104 0.000 1.063 49 S CB 0.363 63.614 63.200 0.085 0.000 0.831 49 S HN 1.398 nan 8.310 nan 0.000 0.499 50 G N 2.034 110.882 108.800 0.081 0.000 2.195 50 G HA2 -0.246 3.718 3.960 0.007 0.000 0.246 50 G HA3 -0.246 3.718 3.960 0.007 0.000 0.246 50 G C 0.232 175.168 174.900 0.060 0.000 0.984 50 G CA 0.315 45.465 45.100 0.084 0.000 0.633 50 G HN 1.141 nan 8.290 nan 0.000 0.525 51 T N -2.429 112.149 114.554 0.040 0.000 2.858 51 T HA 0.693 5.048 4.350 0.007 0.000 0.285 51 T C 1.500 176.220 174.700 0.033 0.000 1.052 51 T CA 0.836 62.958 62.100 0.037 0.000 1.009 51 T CB 1.345 70.230 68.868 0.028 0.000 1.241 51 T HN 1.005 nan 8.240 nan 0.000 0.542 52 S N -0.325 115.400 115.700 0.043 0.000 2.561 52 S HA 0.056 4.530 4.470 0.007 0.000 0.225 52 S C 0.818 175.361 174.600 -0.095 0.000 0.977 52 S CA -0.276 57.929 58.200 0.008 0.000 0.926 52 S CB -0.756 62.499 63.200 0.092 0.000 0.769 52 S HN 0.620 nan 8.310 nan 0.000 0.533 53 L N 3.466 124.708 121.223 0.033 0.000 2.536 53 L HA 0.451 4.795 4.340 0.007 0.000 0.282 53 L C -0.337 176.462 176.870 -0.118 0.000 1.147 53 L CA 0.315 55.200 54.840 0.075 0.000 0.936 53 L CB -0.557 41.631 42.059 0.216 0.000 1.279 53 L HN 0.277 nan 8.230 nan 0.000 0.461 54 N N 4.309 122.661 118.700 -0.579 0.000 2.946 54 N HA 0.237 4.981 4.740 0.007 0.000 0.213 54 N C -1.948 173.139 175.510 -0.706 0.000 1.440 54 N CA -0.344 52.532 53.050 -0.290 0.000 0.745 54 N CB 0.046 38.481 38.487 -0.087 0.000 1.471 54 N HN 0.394 nan 8.380 nan 0.000 0.569 55 Y N 0.192 120.121 120.300 -0.619 0.000 2.615 55 Y HA 0.641 5.195 4.550 0.008 0.000 0.341 55 Y C -2.258 172.546 175.900 -1.827 0.000 1.089 55 Y CA -2.105 55.394 58.100 -1.002 0.000 1.049 55 Y CB 1.763 39.904 38.460 -0.532 0.000 1.296 55 Y HN 0.180 nan 8.280 nan 0.000 0.470 56 P HA 0.214 nan 4.420 nan 0.000 0.277 56 P C -1.100 175.998 177.300 -0.337 0.000 1.240 56 P CA -0.325 62.269 63.100 -0.843 0.000 0.798 56 P CB 1.032 32.496 31.700 -0.394 0.000 0.979 57 V N 4.103 123.936 119.914 -0.135 0.000 2.370 57 V HA 0.253 4.378 4.120 0.007 0.000 0.283 57 V C 0.134 176.242 176.094 0.023 0.000 1.023 57 V CA -0.547 61.754 62.300 0.002 0.000 0.857 57 V CB 1.002 32.921 31.823 0.160 0.000 0.985 57 V HN 0.386 nan 8.190 nan 0.000 0.443 58 L N 4.389 125.609 121.223 -0.005 0.000 2.375 58 L HA 0.636 4.981 4.340 0.007 0.000 0.268 58 L C -0.125 176.753 176.870 0.014 0.000 1.058 58 L CA -0.078 54.679 54.840 -0.138 0.000 0.803 58 L CB 1.536 43.286 42.059 -0.515 0.000 1.212 58 L HN 0.745 nan 8.230 nan 0.000 0.451 59 Q N 0.350 120.137 119.800 -0.021 0.000 2.269 59 Q HA 0.559 4.903 4.340 0.007 0.000 0.263 59 Q C -0.736 175.390 176.000 0.210 0.000 0.983 59 Q CA -0.406 55.491 55.803 0.156 0.000 0.777 59 Q CB 2.143 30.978 28.738 0.161 0.000 1.273 59 Q HN 0.863 nan 8.270 nan 0.000 0.440 60 G N 1.824 110.818 108.800 0.323 0.000 2.702 60 G HA2 0.268 4.233 3.960 0.007 0.000 0.254 60 G HA3 0.268 4.233 3.960 0.007 0.000 0.254 60 G C -0.096 174.906 174.900 0.170 0.000 1.380 60 G CA -0.498 44.786 45.100 0.306 0.000 1.042 60 G HN 0.660 nan 8.290 nan 0.000 0.557 61 K N -1.211 119.218 120.400 0.049 0.000 2.393 61 K HA 0.201 4.525 4.320 0.007 0.000 0.193 61 K C 0.664 177.159 176.600 -0.176 0.000 1.026 61 K CA 0.355 56.647 56.287 0.009 0.000 1.064 61 K CB 0.529 33.009 32.500 -0.033 0.000 0.833 61 K HN 0.333 nan 8.250 nan 0.000 0.521 62 T N -0.851 113.532 114.554 -0.286 0.000 2.838 62 T HA 0.221 4.575 4.350 0.007 0.000 0.292 62 T C -0.662 173.836 174.700 -0.337 0.000 1.113 62 T CA -0.796 60.902 62.100 -0.669 0.000 1.008 62 T CB 1.197 69.464 68.868 -1.002 0.000 1.259 62 T HN -0.173 nan 8.240 nan 0.000 0.520 63 N N 1.029 119.560 118.700 -0.281 0.000 2.362 63 N HA 0.134 4.878 4.740 0.007 0.000 0.211 63 N C 0.620 176.013 175.510 -0.196 0.000 1.170 63 N CA 0.218 53.281 53.050 0.021 0.000 0.828 63 N CB -0.256 38.344 38.487 0.189 0.000 1.034 63 N HN 0.693 nan 8.380 nan 0.000 0.475 64 H N -3.186 115.729 119.070 -0.258 0.000 3.480 64 H HA 0.165 4.725 4.556 0.008 0.000 0.257 64 H C -0.462 174.682 175.328 -0.308 0.000 1.196 64 H CA -0.181 55.684 56.048 -0.303 0.000 1.100 64 H CB 0.115 29.762 29.762 -0.191 0.000 1.683 64 H HN -0.006 nan 8.280 nan 0.000 0.702 65 D N 0.407 120.585 120.400 -0.370 0.000 2.347 65 D HA -0.072 4.572 4.640 0.007 0.000 0.213 65 D C 0.476 176.450 176.300 -0.543 0.000 0.985 65 D CA 0.343 54.133 54.000 -0.350 0.000 0.879 65 D CB -0.277 40.301 40.800 -0.370 0.000 0.919 65 D HN 0.398 nan 8.370 nan 0.000 0.526 66 Y N -0.495 119.589 120.300 -0.361 0.000 2.707 66 Y HA 0.283 4.838 4.550 0.009 0.000 0.249 66 Y C 1.283 176.958 175.900 -0.375 0.000 1.166 66 Y CA -0.654 57.273 58.100 -0.290 0.000 1.184 66 Y CB 0.539 38.880 38.460 -0.197 0.000 1.240 66 Y HN -0.090 nan 8.280 nan 0.000 0.547 67 L N 0.697 121.710 121.223 -0.351 0.000 2.141 67 L HA -0.038 4.307 4.340 0.007 0.000 0.209 67 L C 0.728 177.668 176.870 0.117 0.000 1.094 67 L CA 2.050 56.814 54.840 -0.127 0.000 0.763 67 L CB -0.013 41.998 42.059 -0.079 0.000 0.908 67 L HN 0.141 nan 8.230 nan 0.000 0.437 68 N N -0.723 117.999 118.700 0.037 0.000 2.377 68 N HA 0.305 5.049 4.740 0.007 0.000 0.259 68 N C -0.974 174.571 175.510 0.058 0.000 1.332 68 N CA 0.007 53.085 53.050 0.045 0.000 0.877 68 N CB 1.054 39.567 38.487 0.043 0.000 1.299 68 N HN 0.206 nan 8.380 nan 0.000 0.501 69 L N 0.935 122.192 121.223 0.057 0.000 2.381 69 L HA 0.392 4.736 4.340 0.007 0.000 0.268 69 L C -0.348 176.632 176.870 0.183 0.000 0.997 69 L CA -1.018 53.854 54.840 0.053 0.000 0.818 69 L CB 2.077 44.083 42.059 -0.088 0.000 1.310 69 L HN 0.035 nan 8.230 nan 0.000 0.416 70 D N 0.339 120.796 120.400 0.095 0.000 2.478 70 D HA 0.102 4.747 4.640 0.007 0.000 0.269 70 D C 0.973 177.338 176.300 0.108 0.000 1.232 70 D CA -0.505 53.564 54.000 0.114 0.000 1.059 70 D CB 0.346 41.098 40.800 -0.080 0.000 1.104 70 D HN 0.452 nan 8.370 nan 0.000 0.566 71 F N -1.231 118.752 119.950 0.055 0.000 2.373 71 F HA -0.022 4.510 4.527 0.009 0.000 0.300 71 F C 1.308 177.140 175.800 0.053 0.000 1.080 71 F CA 1.045 59.062 58.000 0.027 0.000 1.417 71 F CB -0.919 38.085 39.000 0.007 0.000 1.070 71 F HN 0.514 nan 8.300 nan 0.000 0.546 72 E N 0.831 120.727 120.200 -0.506 0.000 2.496 72 E HA 0.191 4.546 4.350 0.007 0.000 0.200 72 E C 0.179 176.675 176.600 -0.173 0.000 1.016 72 E CA -0.589 55.622 56.400 -0.316 0.000 0.962 72 E CB -0.224 29.171 29.700 -0.509 0.000 1.071 72 E HN 0.433 nan 8.360 nan 0.000 0.457 73 R N -0.815 119.646 120.500 -0.064 0.000 3.416 73 R HA -0.188 4.157 4.340 0.007 0.000 0.263 73 R C -0.387 175.795 176.300 -0.198 0.000 1.053 73 R CA 1.085 57.137 56.100 -0.079 0.000 0.705 73 R CB -2.635 27.622 30.300 -0.072 0.000 1.124 73 R HN 0.571 nan 8.270 nan 0.000 0.444 74 E N 1.024 121.106 120.200 -0.196 0.000 2.175 74 E HA 0.305 4.659 4.350 0.007 0.000 0.278 74 E C -0.296 176.225 176.600 -0.133 0.000 0.969 74 E CA -0.739 55.542 56.400 -0.198 0.000 0.796 74 E CB 0.530 30.126 29.700 -0.173 0.000 1.104 74 E HN 0.249 nan 8.360 nan 0.000 0.395 75 H N 2.948 121.978 119.070 -0.067 0.000 3.187 75 H HA 0.145 4.706 4.556 0.008 0.000 0.286 75 H C -0.127 175.172 175.328 -0.048 0.000 0.944 75 H CA 0.513 56.527 56.048 -0.057 0.000 1.429 75 H CB 0.100 29.832 29.762 -0.051 0.000 1.483 75 H HN 0.336 nan 8.280 nan 0.000 0.555 76 R N 2.431 122.981 120.500 0.083 0.000 2.673 76 R HA 0.157 4.501 4.340 0.007 0.000 0.281 76 R C 1.301 177.587 176.300 -0.024 0.000 0.991 76 R CA -0.823 55.293 56.100 0.026 0.000 0.896 76 R CB 2.010 32.327 30.300 0.030 0.000 1.201 76 R HN 0.540 nan 8.270 nan 0.000 0.457 77 R N 1.586 122.050 120.500 -0.061 0.000 2.092 77 R HA -0.044 4.301 4.340 0.007 0.000 0.231 77 R C 0.381 176.464 176.300 -0.361 0.000 1.119 77 R CA 1.571 57.592 56.100 -0.132 0.000 0.970 77 R CB 0.294 30.542 30.300 -0.087 0.000 0.864 77 R HN 0.341 nan 8.270 nan 0.000 0.440 78 K N -0.322 119.890 120.400 -0.313 0.000 2.459 78 K HA 0.116 4.441 4.320 0.007 0.000 0.193 78 K C 1.002 177.407 176.600 -0.326 0.000 1.030 78 K CA 0.549 56.546 56.287 -0.483 0.000 1.026 78 K CB 0.098 32.487 32.500 -0.185 0.000 0.809 78 K HN 0.441 nan 8.250 nan 0.000 0.504 79 G N 0.682 109.403 108.800 -0.131 0.000 2.651 79 G HA2 -0.373 3.592 3.960 0.007 0.000 0.315 79 G HA3 -0.373 3.592 3.960 0.007 0.000 0.315 79 G C -0.018 174.970 174.900 0.146 0.000 1.258 79 G CA 0.565 45.705 45.100 0.066 0.000 1.002 79 G HN 0.622 nan 8.290 nan 0.000 0.551 80 S N -1.724 114.104 115.700 0.212 0.000 2.643 80 S HA 0.672 5.146 4.470 0.007 0.000 0.270 80 S C -0.559 174.120 174.600 0.133 0.000 1.166 80 S CA -0.299 57.991 58.200 0.149 0.000 0.815 80 S CB 1.390 64.724 63.200 0.223 0.000 1.139 80 S HN 1.152 nan 8.310 nan 0.000 0.472 81 I N 2.576 123.082 120.570 -0.108 0.000 2.471 81 I HA 0.401 4.576 4.170 0.007 0.000 0.286 81 I C -0.575 175.558 176.117 0.027 0.000 1.079 81 I CA -0.270 60.868 61.300 -0.270 0.000 1.398 81 I CB 0.025 37.777 38.000 -0.412 0.000 1.403 81 I HN 0.617 nan 8.210 nan 0.000 0.530 82 F N 5.040 124.980 119.950 -0.016 0.000 2.588 82 F HA 0.678 5.210 4.527 0.007 0.000 0.314 82 F C -0.573 175.332 175.800 0.175 0.000 1.069 82 F CA -1.445 56.601 58.000 0.077 0.000 0.931 82 F CB 1.353 40.430 39.000 0.128 0.000 1.260 82 F HN 0.281 nan 8.300 nan 0.000 0.465 83 M N 2.733 122.502 119.600 0.281 0.000 2.277 83 M HA 0.230 4.714 4.480 0.007 0.000 0.350 83 M C -0.129 176.376 176.300 0.341 0.000 1.180 83 M CA -0.415 54.997 55.300 0.187 0.000 1.103 83 M CB 0.981 33.654 32.600 0.123 0.000 1.577 83 M HN 0.883 nan 8.290 nan 0.000 0.459 84 D N 3.534 124.112 120.400 0.298 0.000 2.571 84 D HA -0.122 4.523 4.640 0.007 0.000 0.231 84 D C 0.722 177.111 176.300 0.148 0.000 1.133 84 D CA 0.476 54.668 54.000 0.319 0.000 0.862 84 D CB 0.488 41.360 40.800 0.121 0.000 1.179 84 D HN 0.616 nan 8.370 nan 0.000 0.474 85 F N 3.271 123.315 119.950 0.156 0.000 2.333 85 F HA -0.038 4.493 4.527 0.008 0.000 0.300 85 F C 2.062 177.898 175.800 0.059 0.000 1.083 85 F CA 0.431 58.485 58.000 0.089 0.000 1.395 85 F CB -0.281 38.738 39.000 0.033 0.000 1.056 85 F HN 0.217 nan 8.300 nan 0.000 0.529 86 R N 0.663 120.666 120.500 -0.829 0.000 2.153 86 R HA 0.018 4.363 4.340 0.007 0.000 0.218 86 R C 0.449 176.608 176.300 -0.234 0.000 1.072 86 R CA 0.348 56.107 56.100 -0.568 0.000 0.990 86 R CB -0.503 29.384 30.300 -0.689 0.000 0.889 86 R HN 0.269 nan 8.270 nan 0.000 0.452 87 N N 1.928 120.527 118.700 -0.168 0.000 2.416 87 N HA -0.015 4.729 4.740 0.007 0.000 0.246 87 N C -0.353 175.129 175.510 -0.047 0.000 1.260 87 N CA 0.723 53.715 53.050 -0.097 0.000 0.897 87 N CB 0.667 39.106 38.487 -0.080 0.000 1.110 87 N HN 0.167 nan 8.380 nan 0.000 0.439 88 E N 0.913 121.082 120.200 -0.052 0.000 2.221 88 E HA 0.278 4.633 4.350 0.007 0.000 0.268 88 E C 0.682 177.262 176.600 -0.034 0.000 0.933 88 E CA -0.638 55.740 56.400 -0.036 0.000 0.809 88 E CB 2.020 31.686 29.700 -0.057 0.000 1.190 88 E HN 0.336 nan 8.360 nan 0.000 0.406 89 L N 1.673 122.891 121.223 -0.008 0.000 2.117 89 L HA -0.037 4.307 4.340 0.007 0.000 0.200 89 L C 2.252 179.062 176.870 -0.099 0.000 1.110 89 L CA 0.792 55.652 54.840 0.032 0.000 0.774 89 L CB -0.324 41.870 42.059 0.224 0.000 0.934 89 L HN 0.514 nan 8.230 nan 0.000 0.456 90 K N -0.607 119.552 120.400 -0.403 0.000 2.442 90 K HA -0.052 4.273 4.320 0.007 0.000 0.198 90 K C 0.072 176.514 176.600 -0.263 0.000 1.042 90 K CA 0.964 56.885 56.287 -0.610 0.000 0.958 90 K CB -0.076 31.697 32.500 -1.211 0.000 0.766 90 K HN 0.260 nan 8.250 nan 0.000 0.474 91 N N 1.470 120.062 118.700 -0.179 0.000 2.672 91 N HA 0.204 4.949 4.740 0.007 0.000 0.295 91 N C -0.893 174.554 175.510 -0.104 0.000 1.924 91 N CA -0.363 52.615 53.050 -0.119 0.000 0.851 91 N CB 0.685 39.107 38.487 -0.108 0.000 1.281 91 N HN 0.046 nan 8.380 nan 0.000 0.494 92 L N 0.934 122.095 121.223 -0.104 0.000 2.714 92 L HA -0.177 4.168 4.340 0.007 0.000 0.301 92 L C 1.078 177.873 176.870 -0.125 0.000 1.248 92 L CA 0.603 55.374 54.840 -0.114 0.000 0.885 92 L CB 0.063 42.045 42.059 -0.129 0.000 1.143 92 L HN 0.204 nan 8.230 nan 0.000 0.500 93 N N 1.080 119.717 118.700 -0.106 0.000 2.290 93 N HA 0.041 4.786 4.740 0.007 0.000 0.269 93 N C 0.918 176.364 175.510 -0.106 0.000 1.295 93 N CA -0.367 52.639 53.050 -0.074 0.000 0.932 93 N CB 0.058 38.512 38.487 -0.055 0.000 1.128 93 N HN 0.470 nan 8.380 nan 0.000 0.532 94 H N -1.115 117.887 119.070 -0.113 0.000 2.395 94 H HA 0.047 4.608 4.556 0.009 0.000 0.299 94 H C 0.143 175.472 175.328 0.003 0.000 1.070 94 H CA 1.084 57.040 56.048 -0.154 0.000 1.356 94 H CB -0.029 29.550 29.762 -0.304 0.000 1.401 94 H HN 0.441 nan 8.280 nan 0.000 0.524 95 N N 0.299 119.085 118.700 0.143 0.000 2.461 95 N HA 0.140 4.884 4.740 0.007 0.000 0.284 95 N C -1.479 174.018 175.510 -0.022 0.000 1.049 95 N CA -0.471 52.650 53.050 0.119 0.000 0.889 95 N CB 1.178 39.767 38.487 0.169 0.000 1.365 95 N HN 0.092 nan 8.380 nan 0.000 0.499 96 T N 1.463 115.980 114.554 -0.062 0.000 2.823 96 T HA 0.595 4.949 4.350 0.007 0.000 0.279 96 T C 0.049 174.641 174.700 -0.180 0.000 0.998 96 T CA -0.747 61.270 62.100 -0.139 0.000 0.994 96 T CB 1.012 69.765 68.868 -0.191 0.000 0.960 96 T HN 0.496 nan 8.240 nan 0.000 0.448 97 I N 2.725 123.163 120.570 -0.220 0.000 2.569 97 I HA 0.602 4.777 4.170 0.007 0.000 0.296 97 I C -1.507 174.354 176.117 -0.427 0.000 1.028 97 I CA -1.724 59.362 61.300 -0.356 0.000 1.082 97 I CB 1.472 39.200 38.000 -0.454 0.000 1.264 97 I HN 0.627 nan 8.210 nan 0.000 0.429 98 L N 6.935 127.885 121.223 -0.455 0.000 2.362 98 L HA 0.518 4.862 4.340 0.007 0.000 0.271 98 L C -1.522 175.089 176.870 -0.430 0.000 1.002 98 L CA -0.755 53.897 54.840 -0.313 0.000 0.818 98 L CB 1.906 43.951 42.059 -0.024 0.000 1.298 98 L HN 0.497 nan 8.230 nan 0.000 0.420 99 Y N 0.160 120.151 120.300 -0.515 0.000 2.524 99 Y HA 0.832 5.386 4.550 0.008 0.000 0.344 99 Y C 0.555 175.945 175.900 -0.849 0.000 1.012 99 Y CA -0.867 56.862 58.100 -0.617 0.000 1.068 99 Y CB 2.470 40.321 38.460 -1.015 0.000 1.249 99 Y HN 0.577 nan 8.280 nan 0.000 0.468 100 G N 0.194 108.737 108.800 -0.427 0.000 2.703 100 G HA2 0.397 4.361 3.960 0.007 0.000 0.294 100 G HA3 0.397 4.361 3.960 0.007 0.000 0.294 100 G C -2.002 172.818 174.900 -0.132 0.000 1.451 100 G CA -0.881 43.860 45.100 -0.598 0.000 0.869 100 G HN 0.616 nan 8.290 nan 0.000 0.516 101 H N -0.459 118.566 119.070 -0.076 0.000 2.730 101 H HA 0.430 4.990 4.556 0.007 0.000 0.376 101 H C 0.066 175.483 175.328 0.149 0.000 1.299 101 H CA 0.937 57.018 56.048 0.055 0.000 1.447 101 H CB 0.976 30.756 29.762 0.030 0.000 1.493 101 H HN 0.615 nan 8.280 nan 0.000 0.619 102 H N 1.150 120.307 119.070 0.144 0.000 2.825 102 H HA 0.152 4.713 4.556 0.008 0.000 0.226 102 H C 0.077 175.460 175.328 0.091 0.000 1.414 102 H CA -0.223 55.886 56.048 0.102 0.000 1.198 102 H CB -0.303 29.501 29.762 0.069 0.000 2.013 102 H HN 0.385 nan 8.280 nan 0.000 0.530 103 V N 0.613 120.584 119.914 0.097 0.000 3.383 103 V HA 0.100 4.224 4.120 0.007 0.000 0.272 103 V C 1.630 177.688 176.094 -0.060 0.000 1.181 103 V CA 1.970 64.278 62.300 0.012 0.000 1.171 103 V CB -0.703 31.150 31.823 0.049 0.000 0.800 103 V HN 0.976 nan 8.190 nan 0.000 0.515 104 G N 0.639 109.380 108.800 -0.098 0.000 2.358 104 G HA2 -0.289 3.675 3.960 0.007 0.000 0.224 104 G HA3 -0.289 3.675 3.960 0.007 0.000 0.224 104 G C 0.129 175.026 174.900 -0.004 0.000 1.073 104 G CA 0.252 45.304 45.100 -0.079 0.000 0.635 104 G HN 0.769 nan 8.290 nan 0.000 0.509 105 D N 0.709 121.119 120.400 0.017 0.000 2.346 105 D HA 0.225 4.869 4.640 0.007 0.000 0.249 105 D C 0.450 176.785 176.300 0.057 0.000 1.308 105 D CA -0.212 53.809 54.000 0.035 0.000 0.987 105 D CB 0.020 40.843 40.800 0.039 0.000 1.114 105 D HN 0.308 nan 8.370 nan 0.000 0.529 106 N N -0.279 118.461 118.700 0.066 0.000 3.083 106 N HA 0.124 4.868 4.740 0.007 0.000 0.260 106 N C -1.051 174.529 175.510 0.117 0.000 1.163 106 N CA -0.232 52.869 53.050 0.085 0.000 1.060 106 N CB -0.214 38.316 38.487 0.072 0.000 1.345 106 N HN 0.557 nan 8.380 nan 0.000 0.515 107 T N -0.966 113.663 114.554 0.124 0.000 2.787 107 T HA 0.377 4.732 4.350 0.007 0.000 0.297 107 T C 0.820 175.558 174.700 0.064 0.000 1.221 107 T CA -0.623 61.563 62.100 0.143 0.000 1.006 107 T CB 1.512 70.412 68.868 0.054 0.000 1.328 107 T HN 0.096 nan 8.240 nan 0.000 0.509 108 M N -0.630 118.837 119.600 -0.223 0.000 7.319 108 M HA -0.212 4.273 4.480 0.007 0.000 0.321 108 M C 0.544 176.921 176.300 0.129 0.000 0.480 108 M CA 1.686 56.705 55.300 -0.469 0.000 1.311 108 M CB -2.382 29.984 32.600 -0.390 0.000 0.421 108 M HN 0.768 nan 8.290 nan 0.000 0.811 109 F N 1.826 121.752 119.950 -0.040 0.000 2.713 109 F HA 0.176 4.707 4.527 0.007 0.000 0.294 109 F C 1.580 177.363 175.800 -0.027 0.000 1.152 109 F CA -0.455 57.531 58.000 -0.024 0.000 1.385 109 F CB -1.049 37.909 39.000 -0.071 0.000 0.981 109 F HN 0.334 nan 8.300 nan 0.000 0.514 110 D N -0.393 120.152 120.400 0.241 0.000 2.310 110 D HA -0.087 4.557 4.640 0.007 0.000 0.212 110 D C 2.386 178.706 176.300 0.033 0.000 0.965 110 D CA 0.736 54.877 54.000 0.235 0.000 0.879 110 D CB 0.489 41.438 40.800 0.248 0.000 0.921 110 D HN 0.129 nan 8.370 nan 0.000 0.510 111 V N 0.868 120.795 119.914 0.022 0.000 2.667 111 V HA -0.192 3.932 4.120 0.007 0.000 0.252 111 V C 2.348 178.322 176.094 -0.199 0.000 1.065 111 V CA 0.647 62.887 62.300 -0.101 0.000 1.083 111 V CB -0.177 31.655 31.823 0.014 0.000 0.692 111 V HN 0.134 nan 8.190 nan 0.000 0.468 112 L N 0.117 121.240 121.223 -0.167 0.000 2.129 112 L HA -0.227 4.117 4.340 0.007 0.000 0.212 112 L C 2.414 179.158 176.870 -0.211 0.000 1.087 112 L CA 1.957 56.684 54.840 -0.187 0.000 0.757 112 L CB -0.766 41.088 42.059 -0.342 0.000 0.896 112 L HN 0.433 nan 8.230 nan 0.000 0.434 113 E N -0.626 119.399 120.200 -0.292 0.000 2.150 113 E HA -0.221 4.133 4.350 0.007 0.000 0.193 113 E C 1.378 177.817 176.600 -0.268 0.000 0.985 113 E CA 1.020 57.281 56.400 -0.233 0.000 0.814 113 E CB 0.119 29.740 29.700 -0.133 0.000 0.752 113 E HN 0.491 nan 8.360 nan 0.000 0.466 114 D N -0.269 119.833 120.400 -0.497 0.000 2.218 114 D HA -0.155 4.489 4.640 0.007 0.000 0.204 114 D C 0.958 176.775 176.300 -0.806 0.000 0.976 114 D CA 0.821 54.256 54.000 -0.943 0.000 0.853 114 D CB -0.219 39.387 40.800 -1.989 0.000 0.939 114 D HN 0.324 nan 8.370 nan 0.000 0.481 115 Y N 0.320 120.410 120.300 -0.351 0.000 2.578 115 Y HA 0.118 4.672 4.550 0.007 0.000 0.297 115 Y C 1.884 177.779 175.900 -0.009 0.000 1.176 115 Y CA 0.181 58.285 58.100 0.005 0.000 1.315 115 Y CB -0.199 38.272 38.460 0.019 0.000 1.031 115 Y HN -0.015 nan 8.280 nan 0.000 0.524 116 L N -0.649 120.597 121.223 0.038 0.000 2.558 116 L HA 0.037 4.382 4.340 0.007 0.000 0.225 116 L C 0.725 177.625 176.870 0.049 0.000 1.128 116 L CA 0.483 55.340 54.840 0.029 0.000 0.868 116 L CB 0.010 42.060 42.059 -0.015 0.000 1.006 116 L HN -0.153 nan 8.230 nan 0.000 0.454 117 K N 0.693 121.133 120.400 0.067 0.000 2.265 117 K HA 0.119 4.444 4.320 0.007 0.000 0.267 117 K C 0.377 177.094 176.600 0.196 0.000 0.994 117 K CA -0.189 56.158 56.287 0.101 0.000 0.860 117 K CB 2.205 34.751 32.500 0.076 0.000 1.099 117 K HN -0.152 nan 8.250 nan 0.000 0.448 118 Q N 1.943 121.842 119.800 0.165 0.000 2.135 118 Q HA -0.193 4.151 4.340 0.007 0.000 0.204 118 Q C 1.617 177.774 176.000 0.262 0.000 0.981 118 Q CA 2.521 58.452 55.803 0.212 0.000 0.856 118 Q CB 0.031 28.851 28.738 0.137 0.000 0.902 118 Q HN 0.724 nan 8.270 nan 0.000 0.425 119 S N -0.859 114.956 115.700 0.192 0.000 2.368 119 S HA -0.180 4.295 4.470 0.007 0.000 0.225 119 S C 1.853 176.557 174.600 0.173 0.000 1.030 119 S CA 1.086 59.378 58.200 0.153 0.000 0.999 119 S CB -0.899 62.370 63.200 0.114 0.000 0.844 119 S HN 0.523 nan 8.310 nan 0.000 0.459 120 F N 1.865 121.863 119.950 0.081 0.000 2.186 120 F HA -0.017 4.515 4.527 0.008 0.000 0.299 120 F C 2.244 178.119 175.800 0.126 0.000 1.090 120 F CA 1.110 59.164 58.000 0.089 0.000 1.307 120 F CB -0.748 38.251 39.000 -0.003 0.000 1.019 120 F HN 0.292 nan 8.300 nan 0.000 0.489 121 Y N 1.350 121.839 120.300 0.314 0.000 2.181 121 Y HA -0.201 4.354 4.550 0.008 0.000 0.288 121 Y C 2.207 178.177 175.900 0.116 0.000 1.146 121 Y CA 2.000 60.294 58.100 0.323 0.000 1.164 121 Y CB -0.534 38.144 38.460 0.362 0.000 0.982 121 Y HN 0.040 nan 8.280 nan 0.000 0.515 122 E N 0.809 120.933 120.200 -0.126 0.000 2.267 122 E HA -0.176 4.178 4.350 0.007 0.000 0.197 122 E C 1.569 177.952 176.600 -0.362 0.000 0.998 122 E CA 1.437 57.680 56.400 -0.262 0.000 0.830 122 E CB -0.170 29.512 29.700 -0.031 0.000 0.751 122 E HN 0.646 nan 8.360 nan 0.000 0.491 123 K N -0.233 119.898 120.400 -0.448 0.000 2.367 123 K HA 0.072 4.397 4.320 0.007 0.000 0.194 123 K C 0.339 176.278 176.600 -1.101 0.000 1.027 123 K CA 0.253 56.114 56.287 -0.709 0.000 1.075 123 K CB 0.557 32.595 32.500 -0.770 0.000 0.845 123 K HN 0.132 nan 8.250 nan 0.000 0.529 124 H N 0.070 118.870 119.070 -0.450 0.000 2.947 124 H HA 0.198 4.758 4.556 0.007 0.000 0.222 124 H C 0.022 175.304 175.328 -0.076 0.000 1.414 124 H CA -0.262 55.604 56.048 -0.302 0.000 1.224 124 H CB 0.467 29.895 29.762 -0.557 0.000 2.100 124 H HN 0.003 nan 8.280 nan 0.000 0.524 125 K N 0.627 120.900 120.400 -0.211 0.000 2.283 125 K HA -0.004 4.320 4.320 0.007 0.000 0.202 125 K C 0.714 177.343 176.600 0.047 0.000 1.048 125 K CA 0.791 56.943 56.287 -0.226 0.000 0.948 125 K CB 0.608 32.900 32.500 -0.346 0.000 0.742 125 K HN 0.168 nan 8.250 nan 0.000 0.458 126 I N -0.080 120.529 120.570 0.066 0.000 2.466 126 I HA 0.313 4.487 4.170 0.007 0.000 0.289 126 I C -1.197 175.006 176.117 0.145 0.000 1.026 126 I CA -0.991 60.371 61.300 0.104 0.000 1.078 126 I CB 1.281 39.329 38.000 0.081 0.000 1.249 126 I HN -0.111 nan 8.210 nan 0.000 0.429 127 I N 6.252 126.913 120.570 0.153 0.000 2.460 127 I HA 0.408 4.583 4.170 0.007 0.000 0.298 127 I C -0.030 176.215 176.117 0.213 0.000 0.989 127 I CA -0.733 60.676 61.300 0.183 0.000 1.173 127 I CB 1.738 39.832 38.000 0.157 0.000 1.338 127 I HN 0.617 nan 8.210 nan 0.000 0.456 128 E N 5.884 126.231 120.200 0.244 0.000 2.229 128 E HA 0.223 4.577 4.350 0.007 0.000 0.283 128 E C -1.763 175.070 176.600 0.389 0.000 1.030 128 E CA -0.385 56.188 56.400 0.290 0.000 0.836 128 E CB 1.022 30.880 29.700 0.263 0.000 1.068 128 E HN 0.423 nan 8.360 nan 0.000 0.401 129 F N 4.837 124.942 119.950 0.258 0.000 2.496 129 F HA 0.347 4.879 4.527 0.008 0.000 0.341 129 F C -1.227 174.776 175.800 0.338 0.000 1.134 129 F CA -0.831 57.323 58.000 0.255 0.000 0.968 129 F CB 1.167 40.255 39.000 0.147 0.000 1.205 129 F HN 0.355 nan 8.300 nan 0.000 0.436 130 D N 5.009 125.251 120.400 -0.262 0.000 2.252 130 D HA 0.382 5.026 4.640 0.007 0.000 0.245 130 D C -0.985 174.923 176.300 -0.653 0.000 1.009 130 D CA -0.290 53.657 54.000 -0.088 0.000 0.870 130 D CB 1.899 42.985 40.800 0.475 0.000 1.251 130 D HN 0.790 nan 8.370 nan 0.000 0.460 131 N N -1.297 116.965 118.700 -0.730 0.000 2.934 131 N HA 0.126 4.870 4.740 0.007 0.000 0.253 131 N C 0.441 175.316 175.510 -1.058 0.000 1.466 131 N CA -0.744 51.571 53.050 -1.225 0.000 0.858 131 N CB 2.180 40.384 38.487 -0.472 0.000 1.459 131 N HN 0.082 nan 8.380 nan 0.000 0.532 132 K N -0.362 119.466 120.400 -0.953 0.000 2.228 132 K HA -0.185 4.139 4.320 0.007 0.000 0.205 132 K C 0.194 176.445 176.600 -0.582 0.000 1.045 132 K CA 1.729 57.643 56.287 -0.622 0.000 0.931 132 K CB -0.250 31.811 32.500 -0.731 0.000 0.727 132 K HN 0.574 nan 8.250 nan 0.000 0.458 133 Y N -0.508 119.768 120.300 -0.040 0.000 2.457 133 Y HA 0.306 4.860 4.550 0.006 0.000 0.263 133 Y C 0.895 176.843 175.900 0.080 0.000 1.164 133 Y CA 0.242 58.375 58.100 0.055 0.000 1.274 133 Y CB 1.072 39.595 38.460 0.104 0.000 1.097 133 Y HN 0.205 nan 8.280 nan 0.000 0.523 134 G N -0.033 108.844 108.800 0.128 0.000 2.359 134 G HA2 0.082 4.046 3.960 0.007 0.000 0.314 134 G HA3 0.082 4.046 3.960 0.007 0.000 0.314 134 G C -1.538 173.371 174.900 0.015 0.000 1.364 134 G CA -1.396 43.712 45.100 0.014 0.000 0.978 134 G HN -0.047 nan 8.290 nan 0.000 0.615 135 K N 0.182 120.530 120.400 -0.087 0.000 2.201 135 K HA 0.609 4.934 4.320 0.007 0.000 0.278 135 K C -1.153 175.369 176.600 -0.129 0.000 1.027 135 K CA -0.312 55.989 56.287 0.024 0.000 0.909 135 K CB 1.414 33.941 32.500 0.045 0.000 1.062 135 K HN 0.467 nan 8.250 nan 0.000 0.465 136 Y N 0.491 120.892 120.300 0.168 0.000 2.602 136 Y HA 0.262 4.820 4.550 0.013 0.000 0.342 136 Y C 0.004 176.024 175.900 0.200 0.000 1.029 136 Y CA -1.020 57.200 58.100 0.199 0.000 1.080 136 Y CB 2.207 40.847 38.460 0.299 0.000 1.284 136 Y HN 0.374 nan 8.280 nan 0.000 0.485 137 Q N 1.488 121.484 119.800 0.328 0.000 2.337 137 Q HA 0.479 4.823 4.340 0.007 0.000 0.266 137 Q C -1.695 174.437 176.000 0.221 0.000 1.023 137 Q CA -1.119 54.825 55.803 0.234 0.000 0.829 137 Q CB 2.294 31.127 28.738 0.158 0.000 1.306 137 Q HN 0.383 nan 8.270 nan 0.000 0.449 138 L N 3.287 124.620 121.223 0.183 0.000 2.335 138 L HA 0.219 4.564 4.340 0.007 0.000 0.268 138 L C -0.434 176.501 176.870 0.108 0.000 1.037 138 L CA 0.122 55.036 54.840 0.124 0.000 0.895 138 L CB 1.177 43.285 42.059 0.083 0.000 1.266 138 L HN 0.462 nan 8.230 nan 0.000 0.439 139 Q N 2.748 122.629 119.800 0.134 0.000 2.402 139 Q HA 0.281 4.626 4.340 0.007 0.000 0.238 139 Q C -0.207 175.904 176.000 0.185 0.000 1.126 139 Q CA -0.590 55.306 55.803 0.156 0.000 0.904 139 Q CB 1.154 29.989 28.738 0.162 0.000 1.357 139 Q HN 0.283 nan 8.270 nan 0.000 0.491 140 V N 4.264 124.255 119.914 0.128 0.000 2.617 140 V HA -0.108 4.016 4.120 0.007 0.000 0.304 140 V C 0.566 176.751 176.094 0.151 0.000 1.040 140 V CA 0.785 63.095 62.300 0.016 0.000 1.149 140 V CB -0.691 31.078 31.823 -0.090 0.000 0.914 140 V HN 0.810 nan 8.190 nan 0.000 0.487 141 F N 1.603 121.526 119.950 -0.045 0.000 2.880 141 F HA 0.580 5.111 4.527 0.007 0.000 0.346 141 F C 0.413 176.134 175.800 -0.132 0.000 1.054 141 F CA -0.159 57.793 58.000 -0.081 0.000 1.151 141 F CB 0.285 39.260 39.000 -0.042 0.000 1.066 141 F HN 0.399 nan 8.300 nan 0.000 0.566 142 S N 0.706 115.987 115.700 -0.697 0.000 2.546 142 S HA 0.868 5.343 4.470 0.007 0.000 0.274 142 S C -1.413 172.991 174.600 -0.327 0.000 1.121 142 S CA 0.029 57.974 58.200 -0.425 0.000 0.887 142 S CB 1.575 64.486 63.200 -0.482 0.000 1.094 142 S HN 0.949 nan 8.310 nan 0.000 0.474 143 A N 2.874 125.635 122.820 -0.098 0.000 2.511 143 A HA 0.685 5.010 4.320 0.007 0.000 0.292 143 A C -1.410 176.194 177.584 0.032 0.000 1.045 143 A CA -0.625 51.324 52.037 -0.146 0.000 0.870 143 A CB 0.090 19.030 19.000 -0.100 0.000 1.361 143 A HN 1.542 nan 8.150 nan 0.000 0.396 144 Y N -0.408 119.818 120.300 -0.124 0.000 2.853 144 Y HA 0.788 5.342 4.550 0.007 0.000 0.326 144 Y C -0.855 175.000 175.900 -0.075 0.000 1.384 144 Y CA -1.334 56.714 58.100 -0.088 0.000 1.077 144 Y CB 0.809 39.216 38.460 -0.088 0.000 1.395 144 Y HN 0.443 nan 8.280 nan 0.000 0.451 145 K N 0.672 121.164 120.400 0.154 0.000 2.207 145 K HA 0.694 5.018 4.320 0.007 0.000 0.255 145 K C -0.880 175.823 176.600 0.172 0.000 0.941 145 K CA -0.781 55.546 56.287 0.067 0.000 0.825 145 K CB 2.230 34.758 32.500 0.047 0.000 1.119 145 K HN 0.841 nan 8.250 nan 0.000 0.430 146 T N -0.337 114.280 114.554 0.105 0.000 2.618 146 T HA 0.558 4.913 4.350 0.007 0.000 0.286 146 T C -1.235 173.509 174.700 0.074 0.000 1.027 146 T CA -0.308 61.868 62.100 0.126 0.000 1.063 146 T CB 1.985 70.969 68.868 0.192 0.000 1.440 146 T HN 0.654 nan 8.240 nan 0.000 0.505 154 R N 1.678 122.083 120.500 -0.158 0.000 2.288 154 R HA 0.203 4.548 4.340 0.007 0.000 0.330 154 R C 1.182 177.176 176.300 -0.510 0.000 1.069 154 R CA 0.682 56.543 56.100 -0.399 0.000 0.941 154 R CB 1.061 31.031 30.300 -0.550 0.000 0.998 154 R HN 0.224 nan 8.270 nan 0.000 0.452 155 T N 1.296 115.580 114.554 -0.449 0.000 2.814 155 T HA -0.020 4.335 4.350 0.007 0.000 0.254 155 T C 0.356 174.785 174.700 -0.452 0.000 1.037 155 T CA 1.016 62.903 62.100 -0.355 0.000 1.143 155 T CB 0.321 69.031 68.868 -0.264 0.000 0.866 155 T HN 0.476 nan 8.240 nan 0.000 0.431 156 D N -0.904 119.130 120.400 -0.610 0.000 2.493 156 D HA 0.563 5.207 4.640 0.007 0.000 0.239 156 D C -1.069 174.652 176.300 -0.965 0.000 1.049 156 D CA -0.427 53.219 54.000 -0.590 0.000 1.008 156 D CB 1.736 42.391 40.800 -0.242 0.000 1.398 156 D HN 0.256 nan 8.370 nan 0.000 0.513 157 F N -0.287 119.425 119.950 -0.397 0.000 2.764 157 F HA 0.358 4.889 4.527 0.007 0.000 0.347 157 F C 1.492 177.147 175.800 -0.241 0.000 1.151 157 F CA -0.748 57.077 58.000 -0.291 0.000 1.021 157 F CB 1.066 39.895 39.000 -0.285 0.000 1.438 157 F HN 0.131 nan 8.300 nan 0.000 0.516 158 E N -0.262 119.972 120.200 0.058 0.000 2.391 158 E HA 0.184 4.539 4.350 0.007 0.000 0.206 158 E C -0.709 175.899 176.600 0.013 0.000 0.851 158 E CA 0.474 56.879 56.400 0.007 0.000 1.059 158 E CB 0.407 30.111 29.700 0.007 0.000 1.065 158 E HN 0.613 nan 8.360 nan 0.000 0.512 159 N N 0.568 119.290 118.700 0.036 0.000 2.269 159 N HA 0.130 4.874 4.740 0.007 0.000 0.304 159 N C -0.307 175.214 175.510 0.018 0.000 1.072 159 N CA -0.361 52.704 53.050 0.025 0.000 0.802 159 N CB 1.657 40.161 38.487 0.029 0.000 1.348 159 N HN -0.224 nan 8.380 nan 0.000 0.484 160 D N 0.223 120.637 120.400 0.023 0.000 2.123 160 D HA -0.204 4.440 4.640 0.007 0.000 0.196 160 D C 1.526 177.839 176.300 0.021 0.000 0.992 160 D CA 1.355 55.383 54.000 0.046 0.000 0.833 160 D CB 0.121 40.952 40.800 0.051 0.000 0.954 160 D HN 0.545 nan 8.370 nan 0.000 0.455 161 Q N 0.516 120.321 119.800 0.009 0.000 2.291 161 Q HA -0.149 4.195 4.340 0.007 0.000 0.206 161 Q C 1.261 177.262 176.000 0.001 0.000 0.976 161 Q CA 1.265 57.065 55.803 -0.005 0.000 0.875 161 Q CB -0.146 28.593 28.738 0.002 0.000 0.927 161 Q HN 0.199 nan 8.270 nan 0.000 0.450 162 D N -1.098 119.314 120.400 0.021 0.000 2.085 162 D HA -0.201 4.443 4.640 0.007 0.000 0.199 162 D C 1.558 177.845 176.300 -0.021 0.000 0.981 162 D CA 1.172 55.212 54.000 0.066 0.000 0.834 162 D CB -0.498 40.384 40.800 0.136 0.000 0.992 162 D HN 0.367 nan 8.370 nan 0.000 0.457 163 Y N 1.111 121.142 120.300 -0.447 0.000 2.165 163 Y HA -0.188 4.366 4.550 0.007 0.000 0.286 163 Y C 2.334 178.044 175.900 -0.315 0.000 1.155 163 Y CA 2.146 59.713 58.100 -0.889 0.000 1.164 163 Y CB -0.883 37.079 38.460 -0.830 0.000 0.978 163 Y HN 0.033 nan 8.280 nan 0.000 0.513 164 Q N 0.496 120.162 119.800 -0.224 0.000 2.096 164 Q HA -0.264 4.081 4.340 0.007 0.000 0.204 164 Q C 2.362 178.264 176.000 -0.163 0.000 0.982 164 Q CA 2.350 58.012 55.803 -0.236 0.000 0.850 164 Q CB -0.483 28.181 28.738 -0.123 0.000 0.901 164 Q HN 0.675 nan 8.270 nan 0.000 0.422 165 Q N -1.516 118.243 119.800 -0.068 0.000 2.436 165 Q HA -0.078 4.266 4.340 0.007 0.000 0.209 165 Q C 1.352 177.363 176.000 0.018 0.000 0.965 165 Q CA 0.727 56.516 55.803 -0.023 0.000 0.910 165 Q CB -0.075 28.675 28.738 0.020 0.000 0.980 165 Q HN 0.498 nan 8.270 nan 0.000 0.491 166 F N -0.229 119.656 119.950 -0.109 0.000 2.270 166 F HA 0.020 4.551 4.527 0.007 0.000 0.295 166 F C 1.306 177.063 175.800 -0.072 0.000 1.087 166 F CA 0.829 58.815 58.000 -0.024 0.000 1.365 166 F CB 0.059 39.094 39.000 0.059 0.000 1.056 166 F HN 0.015 nan 8.300 nan 0.000 0.506 167 L N -0.021 121.055 121.223 -0.245 0.000 2.093 167 L HA -0.172 4.173 4.340 0.007 0.000 0.208 167 L C 1.951 178.679 176.870 -0.238 0.000 1.085 167 L CA 1.504 56.160 54.840 -0.307 0.000 0.755 167 L CB -0.782 41.023 42.059 -0.424 0.000 0.904 167 L HN 0.059 nan 8.230 nan 0.000 0.435 168 D N -0.276 120.004 120.400 -0.200 0.000 2.078 168 D HA -0.180 4.465 4.640 0.007 0.000 0.193 168 D C 2.217 178.421 176.300 -0.159 0.000 0.990 168 D CA 1.061 54.969 54.000 -0.153 0.000 0.827 168 D CB 0.030 40.759 40.800 -0.117 0.000 0.975 168 D HN 0.154 nan 8.370 nan 0.000 0.451 169 E N -0.020 120.071 120.200 -0.181 0.000 2.077 169 E HA -0.119 4.235 4.350 0.007 0.000 0.193 169 E C 2.254 178.686 176.600 -0.280 0.000 0.989 169 E CA 0.967 57.245 56.400 -0.204 0.000 0.800 169 E CB -0.875 28.723 29.700 -0.170 0.000 0.746 169 E HN 0.250 nan 8.360 nan 0.000 0.452 170 T N 1.530 115.879 114.554 -0.343 0.000 2.759 170 T HA -0.132 4.222 4.350 0.007 0.000 0.269 170 T C 1.760 176.383 174.700 -0.129 0.000 1.042 170 T CA 1.321 63.253 62.100 -0.279 0.000 1.140 170 T CB -0.010 68.685 68.868 -0.289 0.000 0.864 170 T HN 0.152 nan 8.240 nan 0.000 0.455 171 K N 0.520 120.880 120.400 -0.067 0.000 2.116 171 K HA 0.087 4.412 4.320 0.007 0.000 0.203 171 K C 2.578 179.119 176.600 -0.098 0.000 1.052 171 K CA 0.596 56.877 56.287 -0.012 0.000 0.952 171 K CB -0.090 32.399 32.500 -0.019 0.000 0.729 171 K HN 0.233 nan 8.250 nan 0.000 0.446 172 R N 1.196 121.608 120.500 -0.147 0.000 2.120 172 R HA -0.103 4.241 4.340 0.007 0.000 0.234 172 R C 2.008 178.183 176.300 -0.208 0.000 1.123 172 R CA 1.267 57.275 56.100 -0.153 0.000 0.975 172 R CB -0.045 30.166 30.300 -0.148 0.000 0.866 172 R HN 0.154 nan 8.270 nan 0.000 0.446 173 K N 0.386 120.575 120.400 -0.351 0.000 2.296 173 K HA 0.045 4.370 4.320 0.007 0.000 0.200 173 K C 0.600 176.977 176.600 -0.371 0.000 1.048 173 K CA 0.192 56.146 56.287 -0.556 0.000 0.966 173 K CB 0.147 31.869 32.500 -1.297 0.000 0.754 173 K HN 0.022 nan 8.250 nan 0.000 0.466 174 S N 0.959 116.552 115.700 -0.179 0.000 2.553 174 S HA -0.059 4.416 4.470 0.007 0.000 0.293 174 S C 1.109 175.702 174.600 -0.013 0.000 1.296 174 S CA -0.247 57.949 58.200 -0.007 0.000 1.046 174 S CB 1.168 64.346 63.200 -0.037 0.000 0.810 174 S HN -0.029 nan 8.310 nan 0.000 0.505 175 V N 2.002 121.932 119.914 0.026 0.000 3.578 175 V HA 0.233 4.358 4.120 0.007 0.000 0.290 175 V C 0.385 176.477 176.094 -0.002 0.000 1.376 175 V CA 0.325 62.635 62.300 0.017 0.000 1.083 175 V CB -0.978 30.872 31.823 0.045 0.000 0.911 175 V HN 0.773 nan 8.190 nan 0.000 0.433 176 I N -1.399 119.148 120.570 -0.039 0.000 2.934 176 I HA 0.640 4.814 4.170 0.007 0.000 0.306 176 I C -1.134 174.904 176.117 -0.131 0.000 1.110 176 I CA -0.938 60.315 61.300 -0.078 0.000 1.019 176 I CB 2.436 40.361 38.000 -0.126 0.000 1.227 176 I HN 0.086 nan 8.210 nan 0.000 0.434 177 N N 2.490 121.116 118.700 -0.123 0.000 2.372 177 N HA 0.541 5.285 4.740 0.007 0.000 0.291 177 N C -1.203 174.223 175.510 -0.140 0.000 1.024 177 N CA -0.356 52.635 53.050 -0.098 0.000 0.873 177 N CB 2.031 40.500 38.487 -0.029 0.000 1.206 177 N HN 0.888 nan 8.380 nan 0.000 0.486 178 S N 0.755 116.388 115.700 -0.112 0.000 2.570 178 S HA 0.365 4.840 4.470 0.007 0.000 0.286 178 S C -0.217 174.424 174.600 0.069 0.000 1.099 178 S CA -0.656 57.536 58.200 -0.012 0.000 0.913 178 S CB 2.000 65.138 63.200 -0.103 0.000 1.085 178 S HN 0.439 nan 8.310 nan 0.000 0.480 179 D N 0.832 121.305 120.400 0.121 0.000 2.137 179 D HA -0.017 4.628 4.640 0.007 0.000 0.202 179 D C 1.084 177.417 176.300 0.056 0.000 0.970 179 D CA 0.934 54.978 54.000 0.074 0.000 0.837 179 D CB -0.345 40.499 40.800 0.074 0.000 0.981 179 D HN 0.573 nan 8.370 nan 0.000 0.475 180 V N 2.335 122.307 119.914 0.096 0.000 2.963 180 V HA -0.150 3.975 4.120 0.007 0.000 0.282 180 V C -0.659 175.416 176.094 -0.031 0.000 1.426 180 V CA 0.118 62.457 62.300 0.065 0.000 1.447 180 V CB -0.084 31.829 31.823 0.150 0.000 0.849 180 V HN 0.305 nan 8.190 nan 0.000 0.500 181 N N 5.720 124.378 118.700 -0.069 0.000 2.372 181 N HA 0.586 5.330 4.740 0.007 0.000 0.285 181 N C -1.075 174.322 175.510 -0.189 0.000 1.008 181 N CA -0.659 52.312 53.050 -0.132 0.000 0.880 181 N CB 1.936 40.375 38.487 -0.080 0.000 1.239 181 N HN 0.529 nan 8.380 nan 0.000 0.484 182 V N 0.836 120.566 119.914 -0.308 0.000 2.555 182 V HA 0.603 4.727 4.120 0.007 0.000 0.302 182 V C 0.611 176.559 176.094 -0.243 0.000 1.038 182 V CA -0.638 61.469 62.300 -0.322 0.000 0.887 182 V CB 1.453 32.911 31.823 -0.607 0.000 0.991 182 V HN 0.936 nan 8.190 nan 0.000 0.434 183 T N -0.107 114.358 114.554 -0.148 0.000 2.910 183 T HA 0.444 4.799 4.350 0.007 0.000 0.287 183 T C 0.806 175.473 174.700 -0.054 0.000 1.050 183 T CA -0.005 62.030 62.100 -0.109 0.000 1.011 183 T CB 1.706 70.544 68.868 -0.049 0.000 1.195 183 T HN 0.806 nan 8.240 nan 0.000 0.540 184 V N -0.557 119.348 119.914 -0.015 0.000 3.488 184 V HA 0.192 4.316 4.120 0.007 0.000 0.273 184 V C 1.367 177.656 176.094 0.325 0.000 1.209 184 V CA 0.787 63.210 62.300 0.206 0.000 1.179 184 V CB -1.697 30.221 31.823 0.157 0.000 0.842 184 V HN 0.871 nan 8.190 nan 0.000 0.515 185 K N -0.243 120.260 120.400 0.172 0.000 2.360 185 K HA 0.235 4.560 4.320 0.007 0.000 0.196 185 K C -0.096 176.555 176.600 0.085 0.000 1.049 185 K CA -0.180 56.171 56.287 0.106 0.000 1.049 185 K CB 0.365 32.895 32.500 0.050 0.000 0.881 185 K HN 0.449 nan 8.250 nan 0.000 0.542 186 D N 1.632 122.106 120.400 0.122 0.000 2.354 186 D HA 0.153 4.798 4.640 0.007 0.000 0.247 186 D C -0.181 176.198 176.300 0.133 0.000 1.138 186 D CA -0.042 54.014 54.000 0.094 0.000 0.958 186 D CB 1.011 41.846 40.800 0.057 0.000 1.144 186 D HN -0.304 nan 8.370 nan 0.000 0.458 187 K N 0.463 120.911 120.400 0.080 0.000 2.110 187 K HA 0.476 4.801 4.320 0.007 0.000 0.263 187 K C -0.470 176.212 176.600 0.137 0.000 0.975 187 K CA -0.556 55.766 56.287 0.059 0.000 0.895 187 K CB 0.891 33.386 32.500 -0.008 0.000 1.060 187 K HN 0.247 nan 8.250 nan 0.000 0.448 188 I N 2.591 123.266 120.570 0.176 0.000 2.646 188 I HA 0.447 4.621 4.170 0.007 0.000 0.299 188 I C -0.588 175.588 176.117 0.097 0.000 1.036 188 I CA -0.760 60.676 61.300 0.228 0.000 1.074 188 I CB 1.753 40.008 38.000 0.426 0.000 1.258 188 I HN 0.609 nan 8.210 nan 0.000 0.430 189 M N 3.750 123.375 119.600 0.041 0.000 2.326 189 M HA 0.453 4.937 4.480 0.007 0.000 0.306 189 M C -1.123 175.110 176.300 -0.112 0.000 1.054 189 M CA -0.206 55.036 55.300 -0.096 0.000 0.922 189 M CB 1.905 34.377 32.600 -0.214 0.000 1.632 189 M HN 0.559 nan 8.290 nan 0.000 0.436 190 T N 5.625 120.089 114.554 -0.150 0.000 2.779 190 T HA 0.554 4.909 4.350 0.007 0.000 0.280 190 T C -0.660 173.865 174.700 -0.291 0.000 0.987 190 T CA -0.528 61.457 62.100 -0.192 0.000 0.966 190 T CB 0.709 69.504 68.868 -0.122 0.000 0.933 190 T HN 0.542 nan 8.240 nan 0.000 0.442 191 L N 3.064 124.083 121.223 -0.339 0.000 2.298 191 L HA 0.643 4.988 4.340 0.007 0.000 0.284 191 L C 0.253 176.892 176.870 -0.386 0.000 1.013 191 L CA -0.647 53.952 54.840 -0.402 0.000 0.824 191 L CB 1.476 43.176 42.059 -0.598 0.000 1.221 191 L HN 0.563 nan 8.230 nan 0.000 0.418 192 S N 1.739 117.299 115.700 -0.234 0.000 2.521 192 S HA 0.601 5.076 4.470 0.007 0.000 0.295 192 S C -0.139 174.524 174.600 0.105 0.000 1.098 192 S CA -0.547 57.572 58.200 -0.135 0.000 0.999 192 S CB 1.709 64.814 63.200 -0.158 0.000 1.034 192 S HN 0.660 nan 8.310 nan 0.000 0.483 193 T N 1.280 115.873 114.554 0.064 0.000 2.910 193 T HA 0.604 4.958 4.350 0.007 0.000 0.293 193 T C 0.579 175.333 174.700 0.090 0.000 1.015 193 T CA -0.523 61.654 62.100 0.129 0.000 1.094 193 T CB -0.340 68.552 68.868 0.040 0.000 0.968 193 T HN 1.012 nan 8.240 nan 0.000 0.521 194 C N 1.299 120.609 119.300 0.016 0.000 2.913 194 C HA 0.944 5.408 4.460 0.007 0.000 0.322 194 C C -0.549 174.322 174.990 -0.198 0.000 1.292 194 C CA -0.905 58.087 59.018 -0.044 0.000 1.649 194 C CB 1.077 28.810 27.740 -0.011 0.000 2.139 194 C HN 0.980 nan 8.230 nan 0.000 0.475 195 E N 0.214 120.333 120.200 -0.135 0.000 2.299 195 E HA 0.527 4.882 4.350 0.007 0.000 0.260 195 E C -0.793 175.776 176.600 -0.052 0.000 0.944 195 E CA -0.334 56.007 56.400 -0.099 0.000 0.815 195 E CB 0.976 30.668 29.700 -0.014 0.000 1.252 195 E HN 0.717 nan 8.360 nan 0.000 0.418 196 D N 0.306 120.752 120.400 0.077 0.000 2.368 196 D HA 0.271 4.916 4.640 0.007 0.000 0.240 196 D C -0.506 175.829 176.300 0.059 0.000 1.169 196 D CA 0.013 54.096 54.000 0.138 0.000 0.906 196 D CB 0.601 41.494 40.800 0.154 0.000 1.187 196 D HN 0.477 nan 8.370 nan 0.000 0.435 197 A N 1.528 124.379 122.820 0.051 0.000 2.565 197 A HA 0.061 4.386 4.320 0.007 0.000 0.237 197 A C -0.459 177.197 177.584 0.120 0.000 1.053 197 A CA 0.139 52.165 52.037 -0.017 0.000 0.755 197 A CB -0.706 18.317 19.000 0.039 0.000 0.980 197 A HN 0.640 nan 8.150 nan 0.000 0.506 198 Y N 0.239 120.527 120.300 -0.020 0.000 3.018 198 Y HA -0.164 4.390 4.550 0.008 0.000 0.181 198 Y C 0.478 176.376 175.900 -0.004 0.000 1.542 198 Y CA 0.955 59.046 58.100 -0.016 0.000 0.975 198 Y CB -2.150 36.294 38.460 -0.027 0.000 1.379 198 Y HN 0.597 nan 8.280 nan 0.000 0.423 199 S N 0.656 116.403 115.700 0.078 0.000 2.707 199 S HA 0.278 4.752 4.470 0.007 0.000 0.303 199 S C 0.770 175.396 174.600 0.044 0.000 1.132 199 S CA -1.088 57.151 58.200 0.065 0.000 1.046 199 S CB 1.515 64.748 63.200 0.055 0.000 1.004 199 S HN 0.329 nan 8.310 nan 0.000 0.483 200 E N 1.545 121.773 120.200 0.046 0.000 2.265 200 E HA -0.095 4.259 4.350 0.007 0.000 0.196 200 E C 1.073 177.692 176.600 0.031 0.000 0.996 200 E CA 0.699 57.121 56.400 0.036 0.000 0.832 200 E CB -0.162 29.559 29.700 0.035 0.000 0.756 200 E HN 0.625 nan 8.360 nan 0.000 0.491 201 T N 1.471 116.044 114.554 0.031 0.000 2.891 201 T HA 0.015 4.370 4.350 0.007 0.000 0.258 201 T C 0.571 175.291 174.700 0.033 0.000 0.942 201 T CA 0.247 62.365 62.100 0.030 0.000 1.200 201 T CB -0.259 68.627 68.868 0.030 0.000 0.922 201 T HN 0.029 nan 8.240 nan 0.000 0.585 202 T N 2.629 117.203 114.554 0.032 0.000 3.188 202 T HA 0.135 4.489 4.350 0.007 0.000 0.250 202 T C 0.631 175.355 174.700 0.040 0.000 1.077 202 T CA -0.419 61.702 62.100 0.034 0.000 0.967 202 T CB -0.217 68.670 68.868 0.032 0.000 1.006 202 T HN 0.746 nan 8.240 nan 0.000 0.552 203 K N 2.640 123.066 120.400 0.043 0.000 2.150 203 K HA 0.363 4.688 4.320 0.007 0.000 0.261 203 K C 0.134 176.768 176.600 0.056 0.000 1.127 203 K CA -0.808 55.507 56.287 0.048 0.000 0.989 203 K CB 0.285 32.813 32.500 0.047 0.000 1.475 203 K HN 0.382 nan 8.250 nan 0.000 0.391 204 R N 1.971 122.495 120.500 0.039 0.000 2.643 204 R HA 0.464 4.809 4.340 0.007 0.000 0.272 204 R C -0.465 175.808 176.300 -0.046 0.000 0.995 204 R CA -0.939 55.171 56.100 0.017 0.000 1.032 204 R CB 0.828 31.138 30.300 0.017 0.000 1.126 204 R HN 0.263 nan 8.270 nan 0.000 0.505 205 I N 1.595 122.099 120.570 -0.111 0.000 2.577 205 I HA 0.437 4.612 4.170 0.007 0.000 0.305 205 I C -0.346 175.589 176.117 -0.303 0.000 0.986 205 I CA -1.113 60.059 61.300 -0.214 0.000 1.189 205 I CB 1.674 39.515 38.000 -0.265 0.000 1.355 205 I HN 0.451 nan 8.210 nan 0.000 0.476 206 V N 4.955 124.584 119.914 -0.476 0.000 2.668 206 V HA 0.462 4.587 4.120 0.007 0.000 0.304 206 V C -0.517 175.206 176.094 -0.618 0.000 1.071 206 V CA -0.782 61.171 62.300 -0.579 0.000 0.894 206 V CB 2.525 33.875 31.823 -0.788 0.000 1.008 206 V HN 0.538 nan 8.190 nan 0.000 0.425 207 V N 2.876 122.488 119.914 -0.504 0.000 2.483 207 V HA 0.864 4.989 4.120 0.007 0.000 0.297 207 V C -0.698 175.108 176.094 -0.481 0.000 1.027 207 V CA -0.626 61.376 62.300 -0.496 0.000 0.855 207 V CB 1.548 33.059 31.823 -0.521 0.000 0.995 207 V HN 0.493 nan 8.190 nan 0.000 0.424 208 V N 4.064 123.654 119.914 -0.541 0.000 2.581 208 V HA 0.986 5.110 4.120 0.007 0.000 0.303 208 V C 0.527 176.195 176.094 -0.711 0.000 1.041 208 V CA 0.237 62.214 62.300 -0.538 0.000 0.907 208 V CB 1.531 33.034 31.823 -0.534 0.000 0.994 208 V HN 1.418 nan 8.190 nan 0.000 0.442 209 A N 3.573 126.213 122.820 -0.299 0.000 2.527 209 A HA 0.779 5.103 4.320 0.007 0.000 0.293 209 A C -0.760 177.009 177.584 0.309 0.000 1.117 209 A CA -0.870 51.161 52.037 -0.009 0.000 0.723 209 A CB 1.707 20.678 19.000 -0.049 0.000 1.313 209 A HN 0.759 nan 8.150 nan 0.000 0.411 210 K N 1.667 122.299 120.400 0.386 0.000 2.227 210 K HA 0.533 4.858 4.320 0.007 0.000 0.280 210 K C -0.965 175.732 176.600 0.163 0.000 1.041 210 K CA -0.292 56.143 56.287 0.246 0.000 0.905 210 K CB 0.265 32.852 32.500 0.146 0.000 1.068 210 K HN 0.581 nan 8.250 nan 0.000 0.470 211 I N 5.422 126.072 120.570 0.134 0.000 2.441 211 I HA 0.187 4.362 4.170 0.007 0.000 0.287 211 I C -0.039 176.190 176.117 0.187 0.000 1.049 211 I CA -0.588 60.798 61.300 0.143 0.000 1.381 211 I CB 0.755 38.799 38.000 0.073 0.000 1.409 211 I HN 0.432 nan 8.210 nan 0.000 0.523 212 I N 6.126 126.841 120.570 0.240 0.000 2.499 212 I HA 0.298 4.472 4.170 0.007 0.000 0.288 212 I C -0.093 176.150 176.117 0.209 0.000 1.048 212 I CA -0.746 60.668 61.300 0.190 0.000 1.062 212 I CB 1.748 39.822 38.000 0.124 0.000 1.238 212 I HN 0.583 nan 8.210 nan 0.000 0.426 213 K N 4.588 125.049 120.400 0.102 0.000 2.276 213 K HA 0.422 4.746 4.320 0.007 0.000 0.283 213 K C 0.532 177.047 176.600 -0.142 0.000 1.044 213 K CA -0.025 56.130 56.287 -0.220 0.000 0.944 213 K CB 1.395 33.753 32.500 -0.236 0.000 1.012 213 K HN 0.569 nan 8.250 nan 0.000 0.472 214 V N -0.451 119.353 119.914 -0.183 0.000 3.411 214 V HA 0.078 4.202 4.120 0.007 0.000 0.287 214 V C 0.636 176.684 176.094 -0.077 0.000 1.543 214 V CA -0.063 62.190 62.300 -0.078 0.000 1.028 214 V CB 0.137 31.950 31.823 -0.016 0.000 0.840 214 V HN 0.634 nan 8.190 nan 0.000 0.435 215 S N 0.000 115.623 115.700 -0.129 0.000 2.498 215 S HA 0.000 4.474 4.470 0.007 0.000 0.327 215 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 215 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517