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 1fjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILEcDYFDT VDISAAQKLQ NGSYLFEGLL VPAILTGEYD FRILPDDSKQ DATA SEQUENCE KVARHIRGcV cKLKPcVRFc cPHDHIMDNG VcYDNMSDEE LAELDPFLNV DATA SEQUENCE TLDDGSVSRR HFKNELIVQW DLPMPcDGMF YLDNREEQDK YTLFENGTFF DATA SEQUENCE RHFDRVTLRK REYcLQHLTF ADGNATSIRI APHNcLIV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.253 176.300 -0.078 0.000 2.045 1 D CA 0.000 53.898 54.000 -0.169 0.000 0.868 1 D CB 0.000 40.382 40.800 -0.697 0.000 0.688 2 I N 3.725 124.318 120.570 0.038 0.000 2.618 2 I HA 0.114 4.284 4.170 0.001 0.000 0.284 2 I C 0.612 176.765 176.117 0.060 0.000 1.146 2 I CA -0.265 61.078 61.300 0.071 0.000 1.425 2 I CB 0.677 38.758 38.000 0.133 0.000 1.383 2 I HN 0.266 nan 8.210 nan 0.000 0.562 3 L N 6.546 127.788 121.223 0.033 0.000 2.584 3 L HA 0.049 4.389 4.340 0.001 0.000 0.272 3 L C 0.626 177.520 176.870 0.040 0.000 1.195 3 L CA -0.067 54.792 54.840 0.032 0.000 0.920 3 L CB -0.078 41.994 42.059 0.020 0.000 1.173 3 L HN 0.755 nan 8.230 nan 0.000 0.489 4 E N 1.916 122.144 120.200 0.046 0.000 2.440 4 E HA -0.278 4.072 4.350 0.001 0.000 0.246 4 E C -0.455 176.180 176.600 0.058 0.000 1.165 4 E CA 0.799 57.229 56.400 0.049 0.000 0.726 4 E CB -1.464 28.258 29.700 0.036 0.000 1.271 4 E HN 0.724 nan 8.360 nan 0.000 0.397 5 c N 1.142 119.789 118.600 0.077 0.000 2.322 5 c HA 0.311 4.881 4.570 0.001 0.000 0.324 5 c C 0.130 174.293 174.090 0.122 0.000 1.249 5 c CA -0.930 55.446 56.329 0.078 0.000 1.453 5 c CB 0.729 43.273 42.510 0.056 0.000 2.145 5 c HN 0.395 nan 8.230 nan 0.000 0.466 6 D N 2.717 123.191 120.400 0.123 0.000 2.423 6 D HA 0.036 4.676 4.640 0.001 0.000 0.238 6 D C 0.771 177.189 176.300 0.197 0.000 1.142 6 D CA 0.202 54.318 54.000 0.193 0.000 0.884 6 D CB 0.450 41.365 40.800 0.192 0.000 1.199 6 D HN 0.658 nan 8.370 nan 0.000 0.438 7 Y N 3.093 123.493 120.300 0.167 0.000 2.193 7 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 7 Y C 1.151 176.944 175.900 -0.179 0.000 1.166 7 Y CA 1.514 59.610 58.100 -0.007 0.000 1.181 7 Y CB -0.219 38.251 38.460 0.017 0.000 0.976 7 Y HN 0.496 nan 8.280 nan 0.000 0.520 8 F N 0.133 120.042 119.950 -0.068 0.000 2.805 8 F HA -0.009 4.518 4.527 0.001 0.000 0.301 8 F C 1.165 176.859 175.800 -0.177 0.000 1.196 8 F CA 0.747 58.654 58.000 -0.154 0.000 1.439 8 F CB -0.167 38.821 39.000 -0.019 0.000 1.117 8 F HN 0.047 nan 8.300 nan 0.000 0.581 9 D N -0.893 119.459 120.400 -0.080 0.000 2.440 9 D HA 0.063 4.704 4.640 0.001 0.000 0.216 9 D C 0.876 177.044 176.300 -0.220 0.000 1.150 9 D CA 0.371 54.320 54.000 -0.084 0.000 0.832 9 D CB 0.263 41.057 40.800 -0.011 0.000 0.992 9 D HN 0.161 nan 8.370 nan 0.000 0.502 10 T N -2.655 111.649 114.554 -0.416 0.000 2.950 10 T HA 0.728 5.079 4.350 0.001 0.000 0.288 10 T C -0.118 174.228 174.700 -0.590 0.000 1.035 10 T CA -0.726 61.058 62.100 -0.527 0.000 1.028 10 T CB 2.437 70.875 68.868 -0.717 0.000 1.109 10 T HN -0.233 nan 8.240 nan 0.000 0.514 11 V N 0.756 120.325 119.914 -0.575 0.000 3.078 11 V HA 0.444 4.565 4.120 0.001 0.000 0.311 11 V C -1.116 174.648 176.094 -0.549 0.000 1.138 11 V CA -0.930 61.026 62.300 -0.573 0.000 1.007 11 V CB 2.190 33.677 31.823 -0.561 0.000 1.045 11 V HN 1.134 nan 8.190 nan 0.000 0.432 12 D N 3.027 123.158 120.400 -0.448 0.000 2.343 12 D HA 0.226 4.867 4.640 0.001 0.000 0.255 12 D C 0.605 176.763 176.300 -0.237 0.000 1.187 12 D CA -0.006 53.839 54.000 -0.260 0.000 0.875 12 D CB 1.040 41.720 40.800 -0.199 0.000 1.136 12 D HN 0.562 nan 8.370 nan 0.000 0.469 13 I N 0.910 121.334 120.570 -0.243 0.000 3.974 13 I HA 0.101 4.271 4.170 0.001 0.000 0.334 13 I C 1.448 177.552 176.117 -0.021 0.000 1.437 13 I CA -0.421 60.764 61.300 -0.191 0.000 1.113 13 I CB 0.106 37.858 38.000 -0.413 0.000 1.063 13 I HN 0.171 nan 8.210 nan 0.000 0.400 14 S N 1.900 117.609 115.700 0.016 0.000 2.440 14 S HA -0.122 4.348 4.470 0.001 0.000 0.240 14 S C 1.816 176.485 174.600 0.115 0.000 1.014 14 S CA 1.122 59.365 58.200 0.072 0.000 0.980 14 S CB -0.396 62.856 63.200 0.087 0.000 0.775 14 S HN 0.634 nan 8.310 nan 0.000 0.499 15 A N 0.647 123.551 122.820 0.140 0.000 2.275 15 A HA 0.750 5.070 4.320 0.001 0.000 0.212 15 A C 1.029 178.715 177.584 0.169 0.000 1.201 15 A CA 0.170 52.292 52.037 0.143 0.000 0.843 15 A CB -0.538 18.543 19.000 0.136 0.000 0.873 15 A HN 0.765 nan 8.150 nan 0.000 0.492 16 A N -0.162 122.798 122.820 0.234 0.000 2.304 16 A HA 0.545 4.866 4.320 0.001 0.000 0.271 16 A C -0.169 177.570 177.584 0.258 0.000 1.091 16 A CA -0.420 51.785 52.037 0.280 0.000 0.812 16 A CB 0.129 19.364 19.000 0.391 0.000 1.056 16 A HN 0.393 nan 8.150 nan 0.000 0.489 17 Q N 0.918 120.832 119.800 0.190 0.000 2.296 17 Q HA 0.277 4.617 4.340 0.001 0.000 0.263 17 Q C -0.149 175.886 176.000 0.059 0.000 1.026 17 Q CA 0.398 56.264 55.803 0.106 0.000 0.912 17 Q CB 0.750 29.519 28.738 0.052 0.000 1.198 17 Q HN 0.561 nan 8.270 nan 0.000 0.407 18 K N 4.134 124.501 120.400 -0.055 0.000 2.310 18 K HA 0.213 4.533 4.320 0.001 0.000 0.290 18 K C -0.689 175.744 176.600 -0.279 0.000 1.077 18 K CA -0.184 55.848 56.287 -0.424 0.000 0.922 18 K CB 0.284 32.537 32.500 -0.411 0.000 1.057 18 K HN 0.583 nan 8.250 nan 0.000 0.479 19 L N 3.446 124.497 121.223 -0.285 0.000 2.479 19 L HA 0.035 4.375 4.340 0.001 0.000 0.248 19 L C 1.505 178.289 176.870 -0.143 0.000 1.205 19 L CA -0.634 54.114 54.840 -0.154 0.000 0.817 19 L CB 0.474 42.474 42.059 -0.099 0.000 1.162 19 L HN 0.704 nan 8.230 nan 0.000 0.486 20 Q N 0.977 120.726 119.800 -0.086 0.000 1.993 20 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 20 Q C 1.448 177.411 176.000 -0.062 0.000 0.984 20 Q CA 2.022 57.786 55.803 -0.064 0.000 0.837 20 Q CB -0.666 28.047 28.738 -0.041 0.000 0.902 20 Q HN 0.760 nan 8.270 nan 0.000 0.423 21 N N -0.303 118.366 118.700 -0.051 0.000 2.635 21 N HA 0.020 4.760 4.740 0.001 0.000 0.191 21 N C 0.849 176.332 175.510 -0.046 0.000 1.155 21 N CA 0.951 53.978 53.050 -0.037 0.000 0.927 21 N CB -0.039 38.435 38.487 -0.022 0.000 0.976 21 N HN 0.397 nan 8.380 nan 0.000 0.448 22 G N -1.144 107.602 108.800 -0.089 0.000 2.217 22 G HA2 -0.329 3.631 3.960 0.001 0.000 0.246 22 G HA3 -0.329 3.631 3.960 0.001 0.000 0.246 22 G C 0.316 175.136 174.900 -0.133 0.000 0.990 22 G CA 0.400 45.434 45.100 -0.109 0.000 0.627 22 G HN 0.862 nan 8.290 nan 0.000 0.522 23 S N -0.462 115.187 115.700 -0.084 0.000 2.655 23 S HA 0.777 5.247 4.470 0.001 0.000 0.265 23 S C -0.179 174.370 174.600 -0.086 0.000 1.240 23 S CA -0.391 57.821 58.200 0.020 0.000 0.986 23 S CB 1.374 64.604 63.200 0.050 0.000 0.985 23 S HN 0.531 nan 8.310 nan 0.000 0.562 24 Y N -0.959 119.359 120.300 0.029 0.000 2.562 24 Y HA 0.664 5.214 4.550 0.001 0.000 0.343 24 Y C -0.476 175.465 175.900 0.067 0.000 1.025 24 Y CA -1.256 56.873 58.100 0.047 0.000 1.082 24 Y CB 1.495 39.987 38.460 0.053 0.000 1.264 24 Y HN 0.585 nan 8.280 nan 0.000 0.478 25 L N 3.315 124.685 121.223 0.245 0.000 2.337 25 L HA 0.427 4.767 4.340 0.001 0.000 0.269 25 L C -1.623 175.374 176.870 0.212 0.000 1.018 25 L CA -0.531 54.410 54.840 0.168 0.000 0.876 25 L CB -0.044 42.064 42.059 0.082 0.000 1.236 25 L HN 0.492 nan 8.230 nan 0.000 0.436 26 F N 4.203 124.189 119.950 0.062 0.000 2.361 26 F HA 0.356 4.883 4.527 0.000 0.000 0.364 26 F C 0.883 176.688 175.800 0.009 0.000 1.120 26 F CA -0.514 57.504 58.000 0.031 0.000 1.102 26 F CB 0.227 39.229 39.000 0.002 0.000 1.183 26 F HN 0.702 nan 8.300 nan 0.000 0.476 27 E N 4.519 124.387 120.200 -0.554 0.000 2.199 27 E HA -0.251 4.099 4.350 0.001 0.000 0.208 27 E C 1.166 177.617 176.600 -0.248 0.000 1.310 27 E CA 0.848 56.950 56.400 -0.496 0.000 0.709 27 E CB -1.240 27.970 29.700 -0.816 0.000 1.127 27 E HN 1.235 nan 8.360 nan 0.000 0.354 28 G N -0.615 108.110 108.800 -0.125 0.000 2.179 28 G HA2 -0.324 3.636 3.960 0.001 0.000 0.260 28 G HA3 -0.324 3.636 3.960 0.001 0.000 0.260 28 G C 0.022 174.915 174.900 -0.011 0.000 0.977 28 G CA 0.332 45.396 45.100 -0.061 0.000 0.641 28 G HN 0.370 nan 8.290 nan 0.000 0.533 29 L N 0.735 121.974 121.223 0.027 0.000 2.307 29 L HA 0.845 5.185 4.340 0.001 0.000 0.284 29 L C 0.107 177.047 176.870 0.117 0.000 1.023 29 L CA -1.325 53.566 54.840 0.085 0.000 0.810 29 L CB 1.443 43.591 42.059 0.147 0.000 1.231 29 L HN 0.220 nan 8.230 nan 0.000 0.423 30 L N 6.417 127.692 121.223 0.087 0.000 2.315 30 L HA 0.446 4.786 4.340 0.001 0.000 0.283 30 L C -0.931 176.000 176.870 0.101 0.000 1.089 30 L CA 0.244 55.138 54.840 0.091 0.000 0.833 30 L CB 0.842 42.936 42.059 0.059 0.000 1.170 30 L HN 0.427 nan 8.230 nan 0.000 0.442 31 V N 7.960 127.956 119.914 0.137 0.000 2.334 31 V HA 0.407 4.527 4.120 0.001 0.000 0.281 31 V C -2.059 174.116 176.094 0.135 0.000 1.016 31 V CA -1.646 60.721 62.300 0.112 0.000 0.832 31 V CB 1.103 32.977 31.823 0.084 0.000 0.999 31 V HN 0.715 nan 8.190 nan 0.000 0.439 32 P HA 0.114 nan 4.420 nan 0.000 0.269 32 P C 0.815 178.181 177.300 0.110 0.000 1.209 32 P CA 0.115 63.267 63.100 0.086 0.000 0.776 32 P CB 0.912 32.643 31.700 0.053 0.000 0.876 33 A N 3.363 126.256 122.820 0.122 0.000 1.917 33 A HA -0.232 4.088 4.320 0.001 0.000 0.219 33 A C 1.950 179.585 177.584 0.085 0.000 1.182 33 A CA 1.669 53.792 52.037 0.143 0.000 0.633 33 A CB -1.563 17.499 19.000 0.103 0.000 0.819 33 A HN 0.582 nan 8.150 nan 0.000 0.448 34 I N -0.374 120.229 120.570 0.055 0.000 2.423 34 I HA -0.152 4.018 4.170 0.001 0.000 0.254 34 I C 1.646 177.778 176.117 0.026 0.000 1.151 34 I CA 1.131 62.452 61.300 0.035 0.000 1.421 34 I CB -0.139 37.877 38.000 0.028 0.000 1.079 34 I HN 0.321 nan 8.210 nan 0.000 0.431 35 L N 0.119 121.355 121.223 0.022 0.000 2.627 35 L HA 0.119 4.459 4.340 0.001 0.000 0.232 35 L C 0.605 177.455 176.870 -0.033 0.000 1.150 35 L CA 0.143 54.981 54.840 -0.003 0.000 0.917 35 L CB -1.042 41.011 42.059 -0.010 0.000 1.104 35 L HN 0.335 nan 8.230 nan 0.000 0.445 36 T N -2.875 111.667 114.554 -0.020 0.000 2.924 36 T HA 0.834 5.184 4.350 0.001 0.000 0.291 36 T C -0.143 174.547 174.700 -0.017 0.000 1.045 36 T CA -0.563 61.493 62.100 -0.074 0.000 1.015 36 T CB 2.772 71.557 68.868 -0.137 0.000 1.103 36 T HN 0.089 nan 8.240 nan 0.000 0.496 37 G N 0.118 108.909 108.800 -0.015 0.000 2.519 37 G HA2 0.456 4.416 3.960 0.001 0.000 0.292 37 G HA3 0.456 4.416 3.960 0.001 0.000 0.292 37 G C -1.763 173.141 174.900 0.005 0.000 1.507 37 G CA -0.865 44.230 45.100 -0.007 0.000 0.806 37 G HN 0.951 nan 8.290 nan 0.000 0.523 38 E N -0.253 119.897 120.200 -0.084 0.000 2.283 38 E HA 0.541 4.891 4.350 0.001 0.000 0.278 38 E C -1.199 175.269 176.600 -0.220 0.000 1.027 38 E CA -0.473 55.872 56.400 -0.092 0.000 0.843 38 E CB 0.803 30.462 29.700 -0.069 0.000 1.062 38 E HN 0.371 nan 8.360 nan 0.000 0.401 39 Y N 1.807 121.874 120.300 -0.387 0.000 2.425 39 Y HA 0.170 4.721 4.550 0.001 0.000 0.344 39 Y C 0.006 175.716 175.900 -0.316 0.000 0.969 39 Y CA -0.940 56.877 58.100 -0.472 0.000 1.052 39 Y CB 1.758 39.759 38.460 -0.765 0.000 1.215 39 Y HN 0.528 nan 8.280 nan 0.000 0.451 40 D N 1.563 121.965 120.400 0.004 0.000 2.623 40 D HA 0.164 4.804 4.640 0.001 0.000 0.252 40 D C -0.684 175.759 176.300 0.238 0.000 1.294 40 D CA -0.004 54.072 54.000 0.126 0.000 0.824 40 D CB -0.321 40.556 40.800 0.128 0.000 1.070 40 D HN 0.260 nan 8.370 nan 0.000 0.487 41 F N -0.863 119.149 119.950 0.104 0.000 2.719 41 F HA 0.647 5.175 4.527 0.000 0.000 0.309 41 F C -1.703 174.098 175.800 0.002 0.000 1.138 41 F CA -1.317 56.705 58.000 0.036 0.000 0.943 41 F CB 1.261 40.250 39.000 -0.018 0.000 1.304 41 F HN -0.088 nan 8.300 nan 0.000 0.445 42 R N 3.055 123.571 120.500 0.026 0.000 2.533 42 R HA 0.671 5.012 4.340 0.001 0.000 0.288 42 R C -1.547 174.619 176.300 -0.224 0.000 1.039 42 R CA -0.817 55.129 56.100 -0.257 0.000 0.909 42 R CB 1.806 32.068 30.300 -0.064 0.000 1.195 42 R HN 0.834 nan 8.270 nan 0.000 0.438 43 I N 3.959 124.186 120.570 -0.571 0.000 2.813 43 I HA 0.037 4.208 4.170 0.001 0.000 0.287 43 I C 0.393 176.496 176.117 -0.023 0.000 1.196 43 I CA 0.005 61.189 61.300 -0.192 0.000 1.421 43 I CB 0.420 38.362 38.000 -0.097 0.000 1.365 43 I HN 0.478 nan 8.210 nan 0.000 0.591 44 L N 5.886 127.145 121.223 0.060 0.000 2.298 44 L HA 0.373 4.713 4.340 0.001 0.000 0.268 44 L C -1.701 175.243 176.870 0.123 0.000 1.010 44 L CA -1.598 53.289 54.840 0.079 0.000 0.812 44 L CB 0.731 42.818 42.059 0.045 0.000 1.331 44 L HN 0.274 nan 8.230 nan 0.000 0.450 45 P HA -0.204 nan 4.420 nan 0.000 0.217 45 P C 0.352 177.688 177.300 0.060 0.000 1.151 45 P CA 1.449 64.598 63.100 0.082 0.000 0.849 45 P CB -0.037 31.695 31.700 0.053 0.000 0.787 46 D N -2.541 117.888 120.400 0.050 0.000 2.336 46 D HA -0.066 4.575 4.640 0.001 0.000 0.229 46 D C 0.021 176.344 176.300 0.037 0.000 1.061 46 D CA 0.110 54.130 54.000 0.035 0.000 0.875 46 D CB -0.975 39.841 40.800 0.025 0.000 0.904 46 D HN 0.086 nan 8.370 nan 0.000 0.525 47 D N -0.680 119.757 120.400 0.062 0.000 3.068 47 D HA -0.178 4.462 4.640 0.001 0.000 0.218 47 D C -0.145 176.178 176.300 0.040 0.000 1.145 47 D CA 1.205 55.247 54.000 0.070 0.000 0.896 47 D CB -1.935 38.891 40.800 0.044 0.000 1.105 47 D HN 0.539 nan 8.370 nan 0.000 0.423 48 S N -0.808 114.908 115.700 0.027 0.000 2.738 48 S HA 0.651 5.121 4.470 0.001 0.000 0.284 48 S C 0.131 174.725 174.600 -0.011 0.000 1.146 48 S CA -0.714 57.485 58.200 -0.003 0.000 0.997 48 S CB 2.646 65.845 63.200 -0.002 0.000 1.081 48 S HN 0.103 nan 8.310 nan 0.000 0.553 49 K N 0.463 120.839 120.400 -0.039 0.000 2.207 49 K HA 0.468 4.788 4.320 0.001 0.000 0.255 49 K C -0.643 175.966 176.600 0.016 0.000 0.941 49 K CA -0.573 55.698 56.287 -0.026 0.000 0.825 49 K CB 1.770 34.169 32.500 -0.168 0.000 1.119 49 K HN 0.723 nan 8.250 nan 0.000 0.430 50 Q N 1.681 121.522 119.800 0.068 0.000 2.458 50 Q HA 0.340 4.681 4.340 0.001 0.000 0.282 50 Q C -1.428 174.637 176.000 0.108 0.000 1.106 50 Q CA -0.962 54.879 55.803 0.062 0.000 0.814 50 Q CB 1.491 30.254 28.738 0.041 0.000 1.425 50 Q HN 0.254 nan 8.270 nan 0.000 0.437 51 K N 0.385 120.835 120.400 0.083 0.000 2.098 51 K HA 0.678 4.999 4.320 0.001 0.000 0.261 51 K C -1.091 175.557 176.600 0.082 0.000 0.987 51 K CA -0.434 55.912 56.287 0.098 0.000 0.916 51 K CB 1.746 34.289 32.500 0.071 0.000 1.039 51 K HN 0.382 nan 8.250 nan 0.000 0.455 52 V N -0.181 119.792 119.914 0.098 0.000 3.216 52 V HA 0.575 4.695 4.120 0.001 0.000 0.302 52 V C -0.866 175.292 176.094 0.106 0.000 1.286 52 V CA -1.659 60.689 62.300 0.079 0.000 1.048 52 V CB 2.015 33.885 31.823 0.078 0.000 1.081 52 V HN 0.883 nan 8.190 nan 0.000 0.442 53 A N 1.214 124.081 122.820 0.079 0.000 2.546 53 A HA 0.386 4.707 4.320 0.001 0.000 0.243 53 A C 0.442 178.127 177.584 0.168 0.000 1.063 53 A CA 0.113 52.204 52.037 0.090 0.000 0.757 53 A CB -0.368 18.663 19.000 0.052 0.000 0.991 53 A HN 0.790 nan 8.150 nan 0.000 0.503 54 R N 2.510 123.081 120.500 0.119 0.000 2.936 54 R HA 0.006 4.347 4.340 0.001 0.000 0.361 54 R C 0.471 176.852 176.300 0.135 0.000 0.873 54 R CA 0.958 57.118 56.100 0.100 0.000 1.041 54 R CB -0.655 29.680 30.300 0.059 0.000 0.924 54 R HN 0.884 nan 8.270 nan 0.000 0.401 55 H N 1.172 120.248 119.070 0.011 0.000 2.731 55 H HA 0.414 4.970 4.556 0.000 0.000 0.368 55 H C -0.756 174.569 175.328 -0.005 0.000 1.168 55 H CA -1.429 54.615 56.048 -0.006 0.000 1.181 55 H CB 1.198 30.939 29.762 -0.035 0.000 1.743 55 H HN 0.308 nan 8.280 nan 0.000 0.547 56 I N 1.934 122.474 120.570 -0.050 0.000 2.325 56 I HA 0.280 4.450 4.170 0.001 0.000 0.291 56 I C -0.283 175.702 176.117 -0.221 0.000 1.019 56 I CA -0.117 61.098 61.300 -0.141 0.000 1.302 56 I CB 0.147 38.077 38.000 -0.116 0.000 1.401 56 I HN 0.546 nan 8.210 nan 0.000 0.485 57 R N 4.676 125.007 120.500 -0.282 0.000 2.787 57 R HA 0.815 5.155 4.340 0.001 0.000 0.271 57 R C -0.450 175.634 176.300 -0.359 0.000 0.993 57 R CA -1.091 54.764 56.100 -0.408 0.000 0.993 57 R CB 1.838 31.689 30.300 -0.748 0.000 1.155 57 R HN 0.801 nan 8.270 nan 0.000 0.486 58 G N -0.345 108.197 108.800 -0.431 0.000 2.591 58 G HA2 0.269 4.229 3.960 0.001 0.000 0.306 58 G HA3 0.269 4.229 3.960 0.001 0.000 0.306 58 G C -1.037 173.667 174.900 -0.327 0.000 1.334 58 G CA -0.410 44.472 45.100 -0.363 0.000 0.981 58 G HN 0.666 nan 8.290 nan 0.000 0.491 59 c N 4.414 122.891 118.600 -0.206 0.000 3.057 59 c HA 0.272 4.842 4.570 0.001 0.000 0.563 59 c C 2.126 176.137 174.090 -0.131 0.000 1.129 59 c CA -0.205 56.030 56.329 -0.156 0.000 1.284 59 c CB -2.182 40.283 42.510 -0.075 0.000 1.532 59 c HN 0.653 nan 8.230 nan 0.000 0.631 60 V N 0.284 120.087 119.914 -0.185 0.000 2.626 60 V HA -0.114 4.006 4.120 0.001 0.000 0.252 60 V C 2.078 178.143 176.094 -0.049 0.000 1.067 60 V CA 2.101 64.331 62.300 -0.117 0.000 1.081 60 V CB -1.566 30.157 31.823 -0.166 0.000 0.686 60 V HN 0.769 nan 8.190 nan 0.000 0.468 61 c N 0.161 118.727 118.600 -0.057 0.000 2.430 61 c HA 0.009 4.579 4.570 0.001 0.000 0.288 61 c C 2.572 176.671 174.090 0.015 0.000 1.448 61 c CA 1.138 57.463 56.329 -0.007 0.000 1.784 61 c CB -1.588 40.920 42.510 -0.003 0.000 1.776 61 c HN 0.597 nan 8.230 nan 0.000 0.547 62 K N 0.187 120.588 120.400 0.003 0.000 2.400 62 K HA 0.178 4.498 4.320 0.001 0.000 0.194 62 K C 1.512 178.125 176.600 0.022 0.000 1.033 62 K CA 0.554 56.851 56.287 0.017 0.000 1.021 62 K CB 0.100 32.607 32.500 0.011 0.000 0.808 62 K HN 0.524 nan 8.250 nan 0.000 0.505 63 L N -0.372 120.862 121.223 0.020 0.000 2.286 63 L HA 0.119 4.459 4.340 0.001 0.000 0.203 63 L C 0.657 177.551 176.870 0.040 0.000 1.068 63 L CA 0.428 55.286 54.840 0.030 0.000 0.811 63 L CB 0.283 42.361 42.059 0.031 0.000 0.989 63 L HN -0.122 nan 8.230 nan 0.000 0.467 64 K N 0.090 120.516 120.400 0.044 0.000 2.469 64 K HA 0.433 4.753 4.320 0.001 0.000 0.254 64 K C -2.643 173.992 176.600 0.059 0.000 0.939 64 K CA -2.210 54.108 56.287 0.053 0.000 0.812 64 K CB 2.358 34.892 32.500 0.058 0.000 1.301 64 K HN -0.313 nan 8.250 nan 0.000 0.433 65 P HA 0.139 nan 4.420 nan 0.000 0.269 65 P C -0.338 177.015 177.300 0.088 0.000 1.209 65 P CA -0.265 62.888 63.100 0.088 0.000 0.776 65 P CB 0.552 32.315 31.700 0.105 0.000 0.876 66 c N 1.942 120.602 118.600 0.100 0.000 2.470 66 c HA 0.586 5.156 4.570 0.001 0.000 0.341 66 c C 0.082 174.263 174.090 0.151 0.000 1.190 66 c CA -0.349 56.038 56.329 0.097 0.000 1.904 66 c CB 1.794 44.343 42.510 0.065 0.000 2.354 66 c HN 0.364 nan 8.230 nan 0.000 0.509 67 V N 2.303 122.314 119.914 0.160 0.000 2.487 67 V HA 0.504 4.625 4.120 0.001 0.000 0.298 67 V C 0.043 176.306 176.094 0.283 0.000 1.028 67 V CA -0.716 61.741 62.300 0.263 0.000 0.860 67 V CB 1.231 33.231 31.823 0.295 0.000 0.991 67 V HN 0.762 nan 8.190 nan 0.000 0.427 68 R N 3.042 123.719 120.500 0.296 0.000 2.325 68 R HA 0.358 4.699 4.340 0.001 0.000 0.323 68 R C -1.256 175.198 176.300 0.258 0.000 1.177 68 R CA -0.121 56.073 56.100 0.157 0.000 1.018 68 R CB 0.029 30.247 30.300 -0.136 0.000 1.070 68 R HN 0.571 nan 8.270 nan 0.000 0.495 69 F N 0.778 120.744 119.950 0.027 0.000 2.380 69 F HA 0.177 4.705 4.527 0.001 0.000 0.321 69 F C 1.364 177.157 175.800 -0.013 0.000 1.103 69 F CA -0.952 57.065 58.000 0.028 0.000 1.067 69 F CB 1.186 40.253 39.000 0.111 0.000 1.265 69 F HN 0.444 nan 8.300 nan 0.000 0.517 70 c N -0.222 118.345 118.600 -0.056 0.000 2.551 70 c HA 0.238 4.809 4.570 0.001 0.000 0.277 70 c C 0.409 174.506 174.090 0.012 0.000 1.349 70 c CA -0.384 55.890 56.329 -0.091 0.000 1.750 70 c CB -1.250 41.096 42.510 -0.273 0.000 2.058 70 c HN 0.697 nan 8.230 nan 0.000 0.518 71 c N -2.172 116.484 118.600 0.093 0.000 3.340 71 c HA 0.492 5.063 4.570 0.001 0.000 0.333 71 c C -2.794 171.379 174.090 0.138 0.000 1.464 71 c CA -1.365 55.000 56.329 0.061 0.000 1.337 71 c CB 0.325 42.798 42.510 -0.060 0.000 1.740 71 c HN 0.025 nan 8.230 nan 0.000 0.450 72 P HA 0.041 nan 4.420 nan 0.000 0.267 72 P C 0.913 178.187 177.300 -0.043 0.000 1.201 72 P CA 0.465 63.289 63.100 -0.460 0.000 0.775 72 P CB 0.181 31.338 31.700 -0.906 0.000 0.854 73 H N 2.089 121.183 119.070 0.040 0.000 2.460 73 H HA -0.181 4.375 4.556 0.000 0.000 0.297 73 H C 0.459 176.074 175.328 0.477 0.000 1.103 73 H CA 1.930 58.156 56.048 0.297 0.000 1.292 73 H CB -0.506 29.387 29.762 0.217 0.000 1.376 73 H HN 0.393 nan 8.280 nan 0.000 0.531 74 D N -0.460 119.752 120.400 -0.314 0.000 2.368 74 D HA 0.028 4.669 4.640 0.001 0.000 0.218 74 D C -0.017 176.328 176.300 0.074 0.000 1.112 74 D CA -0.403 53.538 54.000 -0.098 0.000 0.834 74 D CB -0.663 39.943 40.800 -0.323 0.000 0.953 74 D HN 0.305 nan 8.370 nan 0.000 0.505 75 H N 0.144 119.204 119.070 -0.016 0.000 2.495 75 H HA 0.588 5.144 4.556 0.000 0.000 0.350 75 H C -0.402 174.967 175.328 0.067 0.000 1.202 75 H CA -0.685 55.351 56.048 -0.019 0.000 1.322 75 H CB 1.582 31.329 29.762 -0.024 0.000 1.544 75 H HN 0.024 nan 8.280 nan 0.000 0.565 76 I N 1.248 121.892 120.570 0.123 0.000 2.603 76 I HA 0.271 4.442 4.170 0.001 0.000 0.300 76 I C -0.732 175.429 176.117 0.073 0.000 1.017 76 I CA -1.162 60.195 61.300 0.094 0.000 1.098 76 I CB 1.292 39.323 38.000 0.053 0.000 1.279 76 I HN 0.470 nan 8.210 nan 0.000 0.437 77 M N 6.604 126.193 119.600 -0.018 0.000 2.108 77 M HA 0.310 4.790 4.480 0.001 0.000 0.354 77 M C -1.229 175.036 176.300 -0.058 0.000 1.229 77 M CA 0.184 55.434 55.300 -0.082 0.000 1.081 77 M CB 0.494 32.943 32.600 -0.252 0.000 1.606 77 M HN 0.343 nan 8.290 nan 0.000 0.467 78 D N 4.104 124.478 120.400 -0.043 0.000 2.462 78 D HA 0.206 4.847 4.640 0.001 0.000 0.245 78 D C -0.671 175.583 176.300 -0.076 0.000 1.122 78 D CA 0.207 54.161 54.000 -0.077 0.000 0.864 78 D CB 0.386 41.109 40.800 -0.129 0.000 1.098 78 D HN 0.773 nan 8.370 nan 0.000 0.541 79 N N 3.325 121.999 118.700 -0.043 0.000 2.688 79 N HA -0.239 4.501 4.740 0.001 0.000 0.258 79 N C 0.908 176.425 175.510 0.012 0.000 1.016 79 N CA 1.864 54.920 53.050 0.010 0.000 0.747 79 N CB -1.073 37.405 38.487 -0.016 0.000 0.895 79 N HN 0.793 nan 8.380 nan 0.000 0.543 80 G N -2.214 106.599 108.800 0.022 0.000 2.184 80 G HA2 -0.260 3.700 3.960 0.001 0.000 0.264 80 G HA3 -0.260 3.700 3.960 0.001 0.000 0.264 80 G C 0.005 174.871 174.900 -0.057 0.000 0.975 80 G CA 0.455 45.545 45.100 -0.016 0.000 0.642 80 G HN 0.902 nan 8.290 nan 0.000 0.536 81 V N 0.758 120.638 119.914 -0.055 0.000 2.495 81 V HA 0.466 4.587 4.120 0.001 0.000 0.298 81 V C 0.942 177.040 176.094 0.007 0.000 1.031 81 V CA -0.866 61.414 62.300 -0.033 0.000 0.871 81 V CB 1.714 33.511 31.823 -0.043 0.000 0.988 81 V HN 0.384 nan 8.190 nan 0.000 0.432 82 c N 5.106 123.734 118.600 0.047 0.000 2.648 82 c HA 0.281 4.852 4.570 0.001 0.000 0.415 82 c C -0.166 174.080 174.090 0.261 0.000 1.366 82 c CA -0.117 56.299 56.329 0.145 0.000 1.756 82 c CB -1.305 41.288 42.510 0.138 0.000 2.549 82 c HN 0.774 nan 8.230 nan 0.000 0.597 83 Y N 2.920 123.250 120.300 0.050 0.000 2.327 83 Y HA 0.323 4.873 4.550 0.001 0.000 0.325 83 Y C -0.253 175.476 175.900 -0.285 0.000 0.999 83 Y CA -1.201 56.852 58.100 -0.078 0.000 1.195 83 Y CB 0.655 39.073 38.460 -0.071 0.000 1.132 83 Y HN 0.724 nan 8.280 nan 0.000 0.455 84 D N 4.083 124.067 120.400 -0.693 0.000 2.558 84 D HA 0.101 4.741 4.640 0.001 0.000 0.221 84 D C -0.307 175.532 176.300 -0.767 0.000 1.143 84 D CA 0.496 53.907 54.000 -0.982 0.000 1.010 84 D CB -0.318 39.898 40.800 -0.973 0.000 1.068 84 D HN 0.611 nan 8.370 nan 0.000 0.511 85 N N 2.027 120.236 118.700 -0.818 0.000 2.307 85 N HA 0.137 4.877 4.740 0.001 0.000 0.248 85 N C -0.637 174.639 175.510 -0.390 0.000 1.322 85 N CA -0.292 52.333 53.050 -0.709 0.000 0.861 85 N CB 0.171 37.939 38.487 -1.199 0.000 1.303 85 N HN 0.301 nan 8.380 nan 0.000 0.498 86 M N 1.568 120.987 119.600 -0.302 0.000 2.227 86 M HA 0.135 4.615 4.480 0.001 0.000 0.349 86 M C 0.497 176.711 176.300 -0.144 0.000 1.443 86 M CA -0.104 55.086 55.300 -0.185 0.000 1.110 86 M CB 0.671 33.177 32.600 -0.158 0.000 1.773 86 M HN 0.243 nan 8.290 nan 0.000 0.463 87 S N 1.870 117.506 115.700 -0.107 0.000 2.600 87 S HA 0.084 4.554 4.470 0.001 0.000 0.265 87 S C 0.650 175.213 174.600 -0.063 0.000 1.325 87 S CA -0.750 57.403 58.200 -0.079 0.000 1.002 87 S CB 0.809 63.976 63.200 -0.056 0.000 0.921 87 S HN 0.651 nan 8.310 nan 0.000 0.554 88 D N 0.657 121.028 120.400 -0.048 0.000 2.182 88 D HA -0.150 4.491 4.640 0.001 0.000 0.201 88 D C 1.644 177.929 176.300 -0.025 0.000 0.986 88 D CA 1.498 55.477 54.000 -0.034 0.000 0.847 88 D CB -0.237 40.547 40.800 -0.025 0.000 0.942 88 D HN 0.868 nan 8.370 nan 0.000 0.467 89 E N 0.948 121.134 120.200 -0.024 0.000 2.028 89 E HA -0.179 4.172 4.350 0.001 0.000 0.191 89 E C 1.766 178.356 176.600 -0.017 0.000 0.988 89 E CA 0.855 57.246 56.400 -0.015 0.000 0.799 89 E CB 0.147 29.840 29.700 -0.012 0.000 0.755 89 E HN 0.264 nan 8.360 nan 0.000 0.447 90 E N 0.454 120.636 120.200 -0.030 0.000 2.118 90 E HA -0.189 4.162 4.350 0.001 0.000 0.195 90 E C 2.269 178.836 176.600 -0.055 0.000 0.992 90 E CA 0.985 57.362 56.400 -0.039 0.000 0.804 90 E CB -0.081 29.587 29.700 -0.053 0.000 0.741 90 E HN 0.341 nan 8.360 nan 0.000 0.458 91 L N 0.285 121.474 121.223 -0.057 0.000 2.131 91 L HA -0.169 4.171 4.340 0.001 0.000 0.210 91 L C 2.438 179.298 176.870 -0.017 0.000 1.092 91 L CA 0.907 55.715 54.840 -0.054 0.000 0.759 91 L CB -0.343 41.696 42.059 -0.033 0.000 0.903 91 L HN 0.168 nan 8.230 nan 0.000 0.435 92 A N -0.453 122.364 122.820 -0.005 0.000 1.935 92 A HA -0.099 4.222 4.320 0.001 0.000 0.214 92 A C 2.052 179.652 177.584 0.026 0.000 1.178 92 A CA 0.809 52.856 52.037 0.017 0.000 0.640 92 A CB -0.129 18.881 19.000 0.016 0.000 0.825 92 A HN 0.353 nan 8.150 nan 0.000 0.447 93 E N 0.020 120.230 120.200 0.015 0.000 2.442 93 E HA 0.110 4.460 4.350 0.001 0.000 0.195 93 E C 0.751 177.369 176.600 0.030 0.000 1.030 93 E CA -0.315 56.101 56.400 0.027 0.000 0.869 93 E CB -0.003 29.710 29.700 0.022 0.000 0.857 93 E HN 0.713 nan 8.360 nan 0.000 0.505 94 L N 0.672 121.896 121.223 0.003 0.000 2.439 94 L HA 0.228 4.569 4.340 0.001 0.000 0.269 94 L C -0.042 176.846 176.870 0.030 0.000 1.179 94 L CA -0.268 54.569 54.840 -0.006 0.000 0.828 94 L CB 0.721 42.715 42.059 -0.108 0.000 1.106 94 L HN -0.160 nan 8.230 nan 0.000 0.467 95 D N 5.143 125.582 120.400 0.065 0.000 2.365 95 D HA 0.237 4.877 4.640 0.001 0.000 0.237 95 D C -1.690 174.646 176.300 0.060 0.000 1.190 95 D CA -2.227 51.842 54.000 0.115 0.000 0.867 95 D CB 1.213 42.097 40.800 0.141 0.000 1.050 95 D HN 0.462 nan 8.370 nan 0.000 0.491 96 P HA 0.079 nan 4.420 nan 0.000 0.249 96 P C -0.306 176.793 177.300 -0.334 0.000 1.229 96 P CA -0.169 62.803 63.100 -0.214 0.000 0.788 96 P CB -0.118 31.302 31.700 -0.467 0.000 1.072 97 F N 0.370 120.383 119.950 0.104 0.000 2.404 97 F HA 0.396 4.923 4.527 0.000 0.000 0.339 97 F C 0.882 176.765 175.800 0.138 0.000 1.105 97 F CA -0.919 57.152 58.000 0.118 0.000 1.087 97 F CB 1.254 40.314 39.000 0.101 0.000 1.143 97 F HN -0.320 nan 8.300 nan 0.000 0.491 98 L N 3.128 124.560 121.223 0.349 0.000 2.346 98 L HA 0.440 4.780 4.340 0.001 0.000 0.274 98 L C -0.632 176.373 176.870 0.226 0.000 1.007 98 L CA -0.993 54.014 54.840 0.277 0.000 0.818 98 L CB 1.621 43.856 42.059 0.293 0.000 1.284 98 L HN 0.532 nan 8.230 nan 0.000 0.424 99 N N 2.796 121.591 118.700 0.158 0.000 2.462 99 N HA 0.263 5.004 4.740 0.001 0.000 0.242 99 N C -0.709 174.840 175.510 0.066 0.000 1.010 99 N CA -0.156 52.941 53.050 0.079 0.000 0.939 99 N CB 1.805 40.291 38.487 -0.002 0.000 1.127 99 N HN 0.322 nan 8.380 nan 0.000 0.509 100 V N 0.256 120.217 119.914 0.079 0.000 2.459 100 V HA 0.541 4.661 4.120 0.001 0.000 0.295 100 V C 0.319 176.426 176.094 0.021 0.000 1.029 100 V CA -0.541 61.801 62.300 0.069 0.000 0.874 100 V CB 1.457 33.359 31.823 0.132 0.000 0.985 100 V HN 0.381 nan 8.190 nan 0.000 0.438 101 T N 7.565 122.084 114.554 -0.060 0.000 2.780 101 T HA 0.561 4.911 4.350 0.001 0.000 0.294 101 T C 0.161 174.936 174.700 0.125 0.000 0.949 101 T CA -0.111 61.953 62.100 -0.059 0.000 1.074 101 T CB 0.607 69.270 68.868 -0.342 0.000 0.910 101 T HN 0.638 nan 8.240 nan 0.000 0.501 102 L N 2.156 123.458 121.223 0.132 0.000 2.469 102 L HA 0.357 4.698 4.340 0.001 0.000 0.253 102 L C 1.506 178.484 176.870 0.180 0.000 1.143 102 L CA -0.950 53.983 54.840 0.155 0.000 0.804 102 L CB 0.409 42.527 42.059 0.098 0.000 1.214 102 L HN 0.546 nan 8.230 nan 0.000 0.476 103 D N 0.499 120.975 120.400 0.128 0.000 2.263 103 D HA -0.156 4.484 4.640 0.001 0.000 0.208 103 D C 1.095 177.432 176.300 0.061 0.000 0.971 103 D CA 1.250 55.300 54.000 0.082 0.000 0.867 103 D CB -0.079 40.749 40.800 0.047 0.000 0.929 103 D HN 0.616 nan 8.370 nan 0.000 0.492 104 D N -0.770 119.667 120.400 0.061 0.000 2.349 104 D HA 0.071 4.711 4.640 0.001 0.000 0.224 104 D C 1.540 177.870 176.300 0.049 0.000 1.029 104 D CA 0.745 54.771 54.000 0.043 0.000 0.879 104 D CB -0.088 40.733 40.800 0.034 0.000 0.906 104 D HN 0.204 nan 8.370 nan 0.000 0.528 105 G N 0.003 108.851 108.800 0.081 0.000 2.199 105 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 105 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 105 G C 0.461 175.395 174.900 0.057 0.000 0.982 105 G CA 0.493 45.644 45.100 0.085 0.000 0.632 105 G HN 0.853 nan 8.290 nan 0.000 0.529 106 S N -0.890 114.838 115.700 0.048 0.000 2.645 106 S HA 0.758 5.229 4.470 0.001 0.000 0.266 106 S C 0.112 174.726 174.600 0.023 0.000 1.258 106 S CA -0.120 58.097 58.200 0.028 0.000 0.990 106 S CB 2.444 65.659 63.200 0.026 0.000 0.967 106 S HN 1.023 nan 8.310 nan 0.000 0.556 107 V N 1.380 121.299 119.914 0.007 0.000 2.513 107 V HA 0.714 4.835 4.120 0.001 0.000 0.299 107 V C 0.010 176.113 176.094 0.014 0.000 1.035 107 V CA -0.547 61.753 62.300 -0.001 0.000 0.889 107 V CB 1.549 33.358 31.823 -0.023 0.000 0.988 107 V HN 0.992 nan 8.190 nan 0.000 0.440 108 S N 4.090 119.809 115.700 0.031 0.000 2.538 108 S HA 0.557 5.027 4.470 0.001 0.000 0.288 108 S C -0.526 174.114 174.600 0.067 0.000 1.108 108 S CA -0.833 57.395 58.200 0.046 0.000 0.971 108 S CB 1.211 64.449 63.200 0.063 0.000 1.041 108 S HN 0.800 nan 8.310 nan 0.000 0.483 109 R N 3.791 124.325 120.500 0.058 0.000 2.234 109 R HA 0.415 4.755 4.340 0.001 0.000 0.324 109 R C -0.778 175.642 176.300 0.201 0.000 1.054 109 R CA -0.386 55.770 56.100 0.094 0.000 0.912 109 R CB 0.346 30.625 30.300 -0.035 0.000 1.030 109 R HN 0.516 nan 8.270 nan 0.000 0.455 110 R N 3.019 123.703 120.500 0.308 0.000 2.561 110 R HA 0.131 4.471 4.340 0.001 0.000 0.297 110 R C -0.986 175.570 176.300 0.426 0.000 0.969 110 R CA -1.079 55.224 56.100 0.339 0.000 0.879 110 R CB 1.475 31.914 30.300 0.231 0.000 1.178 110 R HN 0.711 nan 8.270 nan 0.000 0.445 111 H N 2.832 122.073 119.070 0.284 0.000 2.899 111 H HA -0.012 4.544 4.556 0.001 0.000 0.303 111 H C 1.302 176.636 175.328 0.009 0.000 1.042 111 H CA 0.072 56.119 56.048 -0.001 0.000 1.479 111 H CB 0.307 30.007 29.762 -0.103 0.000 1.493 111 H HN 0.634 nan 8.280 nan 0.000 0.534 112 F N 3.935 123.752 119.950 -0.222 0.000 2.154 112 F HA -0.190 4.337 4.527 0.001 0.000 0.301 112 F C 1.817 177.587 175.800 -0.050 0.000 1.087 112 F CA 1.688 59.645 58.000 -0.072 0.000 1.274 112 F CB -0.046 38.927 39.000 -0.044 0.000 1.009 112 F HN 0.441 nan 8.300 nan 0.000 0.485 113 K N -0.021 119.711 120.400 -1.113 0.000 2.214 113 K HA 0.017 4.337 4.320 0.001 0.000 0.201 113 K C 1.557 177.963 176.600 -0.323 0.000 1.049 113 K CA 0.722 56.480 56.287 -0.883 0.000 0.978 113 K CB 0.006 31.765 32.500 -1.236 0.000 0.842 113 K HN 0.194 nan 8.250 nan 0.000 0.474 114 N N 1.139 119.775 118.700 -0.108 0.000 2.376 114 N HA -0.063 4.677 4.740 0.001 0.000 0.177 114 N C 0.644 176.104 175.510 -0.084 0.000 1.024 114 N CA 0.946 53.871 53.050 -0.208 0.000 0.893 114 N CB 0.321 38.542 38.487 -0.443 0.000 0.980 114 N HN 0.338 nan 8.380 nan 0.000 0.439 115 E N -0.066 120.143 120.200 0.015 0.000 2.481 115 E HA 0.259 4.609 4.350 0.001 0.000 0.198 115 E C -0.086 176.547 176.600 0.054 0.000 1.027 115 E CA 0.078 56.509 56.400 0.052 0.000 0.900 115 E CB 0.801 30.575 29.700 0.123 0.000 0.993 115 E HN 0.174 nan 8.360 nan 0.000 0.482 116 L N 0.668 121.907 121.223 0.027 0.000 2.376 116 L HA 0.509 4.849 4.340 0.001 0.000 0.258 116 L C -0.575 176.295 176.870 -0.000 0.000 1.013 116 L CA -1.010 53.855 54.840 0.042 0.000 0.822 116 L CB 2.261 44.373 42.059 0.087 0.000 1.388 116 L HN -0.098 nan 8.230 nan 0.000 0.413 117 I N 1.912 122.503 120.570 0.035 0.000 2.304 117 I HA 0.207 4.377 4.170 0.001 0.000 0.291 117 I C -0.273 175.863 176.117 0.033 0.000 1.018 117 I CA -0.669 60.658 61.300 0.046 0.000 1.260 117 I CB 1.553 39.612 38.000 0.097 0.000 1.390 117 I HN 0.179 nan 8.210 nan 0.000 0.475 118 V N 7.271 127.188 119.914 0.005 0.000 2.470 118 V HA 0.074 4.194 4.120 0.001 0.000 0.276 118 V C 0.267 176.422 176.094 0.102 0.000 1.040 118 V CA -0.287 62.009 62.300 -0.006 0.000 1.008 118 V CB 0.665 32.428 31.823 -0.100 0.000 0.990 118 V HN 0.693 nan 8.190 nan 0.000 0.477 119 Q N 5.844 125.687 119.800 0.070 0.000 2.340 119 Q HA 0.285 4.625 4.340 0.001 0.000 0.259 119 Q C 0.267 176.300 176.000 0.054 0.000 0.964 119 Q CA -0.360 55.406 55.803 -0.061 0.000 0.900 119 Q CB 1.334 30.011 28.738 -0.102 0.000 1.228 119 Q HN 0.995 nan 8.270 nan 0.000 0.449 120 W N 2.770 124.076 121.300 0.010 0.000 2.555 120 W HA 0.140 4.800 4.660 0.000 0.000 0.324 120 W C 0.121 176.620 176.519 -0.034 0.000 0.973 120 W CA 0.028 57.389 57.345 0.027 0.000 1.481 120 W CB 0.235 29.719 29.460 0.040 0.000 1.064 120 W HN 0.596 nan 8.180 nan 0.000 0.543 121 D N 2.020 121.938 120.400 -0.805 0.000 2.328 121 D HA 0.080 4.720 4.640 0.001 0.000 0.221 121 D C 0.415 176.526 176.300 -0.315 0.000 1.072 121 D CA 0.070 53.695 54.000 -0.626 0.000 0.850 121 D CB -0.451 39.690 40.800 -1.099 0.000 0.922 121 D HN 0.108 nan 8.370 nan 0.000 0.516 122 L N 1.248 122.318 121.223 -0.255 0.000 2.452 122 L HA 0.289 4.629 4.340 0.001 0.000 0.267 122 L C -1.662 175.191 176.870 -0.028 0.000 1.188 122 L CA -1.807 52.922 54.840 -0.186 0.000 0.821 122 L CB 0.021 41.982 42.059 -0.162 0.000 1.102 122 L HN -0.097 nan 8.230 nan 0.000 0.470 123 P HA 0.013 nan 4.420 nan 0.000 0.269 123 P C -0.485 176.870 177.300 0.091 0.000 1.209 123 P CA -0.552 62.596 63.100 0.079 0.000 0.776 123 P CB 0.706 32.477 31.700 0.119 0.000 0.876 124 M N 5.860 125.488 119.600 0.046 0.000 2.248 124 M HA 0.061 4.541 4.480 0.001 0.000 0.345 124 M C -1.383 174.932 176.300 0.024 0.000 1.243 124 M CA -1.686 53.622 55.300 0.013 0.000 1.090 124 M CB -0.092 32.506 32.600 -0.003 0.000 1.683 124 M HN 0.236 nan 8.290 nan 0.000 0.450 125 P HA -0.049 nan 4.420 nan 0.000 0.219 125 P C -0.215 177.086 177.300 0.001 0.000 1.146 125 P CA 1.066 64.159 63.100 -0.012 0.000 0.808 125 P CB -0.296 31.369 31.700 -0.059 0.000 0.779 126 c N -4.041 114.560 118.600 0.000 0.000 3.037 126 c HA 0.482 5.053 4.570 0.001 0.000 0.335 126 c C -1.473 172.624 174.090 0.012 0.000 1.333 126 c CA -1.293 55.044 56.329 0.013 0.000 1.211 126 c CB 0.236 42.759 42.510 0.022 0.000 1.377 126 c HN 0.022 nan 8.230 nan 0.000 0.451 127 D N -0.104 120.308 120.400 0.020 0.000 2.255 127 D HA 0.501 5.142 4.640 0.001 0.000 0.249 127 D C 1.075 177.394 176.300 0.033 0.000 1.078 127 D CA 1.857 55.869 54.000 0.020 0.000 0.896 127 D CB 1.008 41.819 40.800 0.019 0.000 1.194 127 D HN 2.221 nan 8.370 nan 0.000 0.429 128 G N 3.237 112.057 108.800 0.034 0.000 2.351 128 G HA2 -0.270 3.690 3.960 0.001 0.000 0.297 128 G HA3 -0.270 3.690 3.960 0.001 0.000 0.297 128 G C 0.189 175.146 174.900 0.095 0.000 1.054 128 G CA 0.242 45.377 45.100 0.058 0.000 1.123 128 G HN 0.450 nan 8.290 nan 0.000 0.512 129 M N -0.502 119.151 119.600 0.089 0.000 2.247 129 M HA 0.643 5.123 4.480 0.001 0.000 0.326 129 M C 0.887 177.297 176.300 0.183 0.000 1.134 129 M CA -0.464 54.893 55.300 0.096 0.000 1.136 129 M CB 0.630 33.249 32.600 0.032 0.000 1.454 129 M HN 0.457 nan 8.290 nan 0.000 0.467 130 F N 0.386 120.362 119.950 0.043 0.000 2.483 130 F HA 0.761 5.289 4.527 0.002 0.000 0.329 130 F C -0.897 174.861 175.800 -0.071 0.000 1.064 130 F CA -1.372 56.611 58.000 -0.028 0.000 0.986 130 F CB 0.539 39.471 39.000 -0.114 0.000 1.218 130 F HN 0.525 nan 8.300 nan 0.000 0.484 131 Y N 0.545 120.767 120.300 -0.130 0.000 2.528 131 Y HA 0.791 5.342 4.550 0.001 0.000 0.335 131 Y C -1.541 174.294 175.900 -0.109 0.000 1.093 131 Y CA -1.982 55.846 58.100 -0.453 0.000 1.134 131 Y CB 1.069 39.100 38.460 -0.714 0.000 1.253 131 Y HN 0.684 nan 8.280 nan 0.000 0.478 132 L N 2.877 124.096 121.223 -0.006 0.000 2.309 132 L HA 0.333 4.673 4.340 0.001 0.000 0.282 132 L C -0.751 176.305 176.870 0.310 0.000 1.036 132 L CA -0.643 54.260 54.840 0.104 0.000 0.806 132 L CB 1.300 43.411 42.059 0.087 0.000 1.220 132 L HN 0.719 nan 8.230 nan 0.000 0.429 133 D N 2.504 123.079 120.400 0.292 0.000 2.464 133 D HA 0.056 4.696 4.640 0.001 0.000 0.243 133 D C 0.647 177.064 176.300 0.194 0.000 1.104 133 D CA -0.467 53.767 54.000 0.389 0.000 0.883 133 D CB 0.747 41.814 40.800 0.445 0.000 1.050 133 D HN 0.503 nan 8.370 nan 0.000 0.524 134 N N 3.116 121.930 118.700 0.190 0.000 2.626 134 N HA -0.126 4.614 4.740 0.001 0.000 0.193 134 N C 0.943 176.465 175.510 0.021 0.000 1.213 134 N CA 0.295 53.409 53.050 0.108 0.000 0.914 134 N CB -0.215 38.317 38.487 0.075 0.000 0.994 134 N HN 0.374 nan 8.380 nan 0.000 0.447 135 R N -0.253 120.254 120.500 0.010 0.000 2.200 135 R HA 0.106 4.446 4.340 0.001 0.000 0.208 135 R C -0.144 176.163 176.300 0.012 0.000 1.033 135 R CA 0.422 56.515 56.100 -0.012 0.000 1.000 135 R CB 0.162 30.442 30.300 -0.033 0.000 0.906 135 R HN 0.313 nan 8.270 nan 0.000 0.462 136 E N 1.117 121.336 120.200 0.031 0.000 2.249 136 E HA -0.028 4.322 4.350 0.001 0.000 0.280 136 E C 0.561 177.176 176.600 0.025 0.000 1.016 136 E CA -0.044 56.370 56.400 0.023 0.000 0.830 136 E CB 1.319 31.029 29.700 0.016 0.000 1.081 136 E HN 0.313 nan 8.360 nan 0.000 0.395 137 E N 1.924 122.139 120.200 0.025 0.000 2.209 137 E HA -0.281 4.069 4.350 0.001 0.000 0.196 137 E C 0.675 177.316 176.600 0.069 0.000 0.993 137 E CA 1.339 57.766 56.400 0.045 0.000 0.819 137 E CB -0.001 29.726 29.700 0.045 0.000 0.745 137 E HN 0.322 nan 8.360 nan 0.000 0.477 138 Q N 0.595 120.414 119.800 0.032 0.000 2.432 138 Q HA 0.033 4.374 4.340 0.001 0.000 0.205 138 Q C 0.612 176.619 176.000 0.012 0.000 0.945 138 Q CA 1.093 56.908 55.803 0.019 0.000 0.924 138 Q CB 0.261 28.884 28.738 -0.191 0.000 1.016 138 Q HN 0.246 nan 8.270 nan 0.000 0.503 139 D N 0.153 120.568 120.400 0.026 0.000 2.328 139 D HA 0.024 4.664 4.640 0.001 0.000 0.221 139 D C -0.281 176.084 176.300 0.107 0.000 1.072 139 D CA 0.086 54.129 54.000 0.072 0.000 0.850 139 D CB 0.304 41.154 40.800 0.083 0.000 0.922 139 D HN -0.024 nan 8.370 nan 0.000 0.516 140 K N 0.976 121.399 120.400 0.038 0.000 2.414 140 K HA 0.176 4.497 4.320 0.001 0.000 0.272 140 K C 0.033 176.334 176.600 -0.498 0.000 0.993 140 K CA -0.017 56.192 56.287 -0.131 0.000 0.964 140 K CB 0.391 32.903 32.500 0.020 0.000 0.925 140 K HN 0.195 nan 8.250 nan 0.000 0.487 141 Y N -2.934 116.858 120.300 -0.845 0.000 2.638 141 Y HA 0.497 5.047 4.550 -0.000 0.000 0.335 141 Y C -0.947 174.528 175.900 -0.708 0.000 1.155 141 Y CA -1.095 56.364 58.100 -1.067 0.000 1.046 141 Y CB 1.348 39.403 38.460 -0.676 0.000 1.303 141 Y HN 0.324 nan 8.280 nan 0.000 0.460 142 T N 3.265 117.595 114.554 -0.372 0.000 2.848 142 T HA 0.538 4.888 4.350 0.001 0.000 0.285 142 T C -1.791 172.711 174.700 -0.329 0.000 0.995 142 T CA -0.457 61.470 62.100 -0.287 0.000 0.970 142 T CB 1.448 70.223 68.868 -0.154 0.000 0.976 142 T HN 0.741 nan 8.240 nan 0.000 0.441 143 L N 4.205 125.283 121.223 -0.242 0.000 2.316 143 L HA 0.650 4.990 4.340 0.001 0.000 0.280 143 L C -1.411 175.388 176.870 -0.118 0.000 1.006 143 L CA -0.555 54.276 54.840 -0.016 0.000 0.836 143 L CB 0.027 42.244 42.059 0.264 0.000 1.221 143 L HN 0.515 nan 8.230 nan 0.000 0.418 144 F N 2.591 122.620 119.950 0.132 0.000 2.389 144 F HA 0.250 4.778 4.527 0.000 0.000 0.337 144 F C 1.693 177.578 175.800 0.141 0.000 1.112 144 F CA 0.046 58.113 58.000 0.112 0.000 1.192 144 F CB 0.919 39.968 39.000 0.082 0.000 1.185 144 F HN 0.653 nan 8.300 nan 0.000 0.552 145 E N 1.426 121.810 120.200 0.307 0.000 2.209 145 E HA -0.273 4.077 4.350 0.001 0.000 0.196 145 E C 1.476 178.207 176.600 0.218 0.000 0.993 145 E CA 1.514 58.049 56.400 0.226 0.000 0.819 145 E CB -0.065 29.740 29.700 0.176 0.000 0.745 145 E HN 0.710 nan 8.360 nan 0.000 0.477 146 N N -0.696 118.141 118.700 0.228 0.000 2.521 146 N HA 0.003 4.744 4.740 0.001 0.000 0.188 146 N C 1.090 176.724 175.510 0.207 0.000 1.146 146 N CA 1.112 54.266 53.050 0.174 0.000 0.893 146 N CB 0.488 39.044 38.487 0.114 0.000 0.975 146 N HN 0.251 nan 8.380 nan 0.000 0.451 147 G N -1.627 107.344 108.800 0.284 0.000 2.232 147 G HA2 -0.249 3.711 3.960 0.001 0.000 0.226 147 G HA3 -0.249 3.711 3.960 0.001 0.000 0.226 147 G C 0.112 175.268 174.900 0.427 0.000 0.996 147 G CA 0.183 45.490 45.100 0.344 0.000 0.626 147 G HN 0.462 nan 8.290 nan 0.000 0.509 148 T N 1.360 116.133 114.554 0.365 0.000 2.916 148 T HA 0.469 4.820 4.350 0.001 0.000 0.303 148 T C -0.563 174.403 174.700 0.445 0.000 1.025 148 T CA 0.497 62.820 62.100 0.372 0.000 1.142 148 T CB 1.159 70.165 68.868 0.230 0.000 0.947 148 T HN 0.501 nan 8.240 nan 0.000 0.544 149 F N 3.892 123.911 119.950 0.116 0.000 2.482 149 F HA 0.630 5.157 4.527 0.000 0.000 0.331 149 F C -1.321 174.600 175.800 0.200 0.000 1.115 149 F CA -1.633 56.312 58.000 -0.091 0.000 0.955 149 F CB 1.019 39.493 39.000 -0.877 0.000 1.136 149 F HN 0.483 nan 8.300 nan 0.000 0.452 150 F N 7.057 126.721 119.950 -0.478 0.000 2.460 150 F HA 0.516 5.043 4.527 0.001 0.000 0.341 150 F C -0.717 174.880 175.800 -0.338 0.000 1.130 150 F CA -0.849 57.054 58.000 -0.162 0.000 0.962 150 F CB 0.956 40.038 39.000 0.136 0.000 1.171 150 F HN 0.531 nan 8.300 nan 0.000 0.436 151 R N 5.314 125.500 120.500 -0.524 0.000 2.202 151 R HA 0.242 4.582 4.340 0.001 0.000 0.334 151 R C 0.712 176.748 176.300 -0.440 0.000 1.036 151 R CA -0.111 55.789 56.100 -0.332 0.000 0.878 151 R CB 0.355 30.681 30.300 0.043 0.000 1.067 151 R HN 0.932 nan 8.270 nan 0.000 0.457 152 H N 3.447 122.300 119.070 -0.360 0.000 2.353 152 H HA -0.190 4.366 4.556 0.000 0.000 0.300 152 H C 1.357 176.622 175.328 -0.106 0.000 1.090 152 H CA 1.307 57.192 56.048 -0.271 0.000 1.327 152 H CB -0.040 29.685 29.762 -0.062 0.000 1.383 152 H HN 0.595 nan 8.280 nan 0.000 0.508 153 F N 2.786 122.741 119.950 0.007 0.000 2.045 153 F HA -0.289 4.237 4.527 -0.001 0.000 0.297 153 F C 1.613 177.402 175.800 -0.020 0.000 1.114 153 F CA 2.113 60.115 58.000 0.002 0.000 1.207 153 F CB -0.161 38.843 39.000 0.007 0.000 0.964 153 F HN 0.272 nan 8.300 nan 0.000 0.486 154 D N -1.381 118.942 120.400 -0.129 0.000 2.440 154 D HA 0.080 4.720 4.640 0.001 0.000 0.216 154 D C 0.245 176.463 176.300 -0.137 0.000 1.150 154 D CA -0.263 53.607 54.000 -0.215 0.000 0.832 154 D CB -0.645 40.116 40.800 -0.064 0.000 0.992 154 D HN 0.377 nan 8.370 nan 0.000 0.502 155 R N -0.157 120.212 120.500 -0.219 0.000 3.322 155 R HA -0.147 4.193 4.340 0.001 0.000 0.253 155 R C -0.043 176.180 176.300 -0.128 0.000 0.987 155 R CA 0.812 56.718 56.100 -0.322 0.000 0.666 155 R CB -2.224 28.108 30.300 0.054 0.000 1.072 155 R HN 0.399 nan 8.270 nan 0.000 0.447 156 V N -2.603 117.212 119.914 -0.165 0.000 2.547 156 V HA 0.599 4.719 4.120 0.001 0.000 0.299 156 V C 0.520 176.710 176.094 0.161 0.000 1.040 156 V CA -0.510 61.828 62.300 0.064 0.000 0.913 156 V CB 2.269 34.145 31.823 0.088 0.000 0.992 156 V HN 0.129 nan 8.190 nan 0.000 0.449 157 T N 6.885 121.618 114.554 0.298 0.000 2.767 157 T HA 0.632 4.982 4.350 0.001 0.000 0.288 157 T C -0.277 174.590 174.700 0.278 0.000 0.963 157 T CA -0.165 62.154 62.100 0.364 0.000 1.019 157 T CB 0.608 69.666 68.868 0.316 0.000 0.923 157 T HN 0.645 nan 8.240 nan 0.000 0.468 158 L N 3.512 124.936 121.223 0.335 0.000 2.329 158 L HA 0.605 4.946 4.340 0.001 0.000 0.279 158 L C 0.628 177.709 176.870 0.352 0.000 1.014 158 L CA -1.052 53.970 54.840 0.304 0.000 0.814 158 L CB 1.898 44.143 42.059 0.311 0.000 1.257 158 L HN 0.411 nan 8.230 nan 0.000 0.424 159 R N 0.961 121.622 120.500 0.268 0.000 2.608 159 R HA 0.314 4.654 4.340 0.001 0.000 0.255 159 R C 0.811 177.240 176.300 0.216 0.000 1.086 159 R CA -0.790 55.456 56.100 0.244 0.000 1.125 159 R CB 1.032 31.383 30.300 0.084 0.000 1.193 159 R HN 0.474 nan 8.270 nan 0.000 0.553 160 K N 0.946 121.391 120.400 0.075 0.000 2.360 160 K HA -0.173 4.147 4.320 0.001 0.000 0.201 160 K C 1.603 177.972 176.600 -0.385 0.000 1.046 160 K CA 1.303 57.466 56.287 -0.207 0.000 0.940 160 K CB 0.024 32.519 32.500 -0.008 0.000 0.748 160 K HN 0.315 nan 8.250 nan 0.000 0.465 161 R N 0.683 120.857 120.500 -0.543 0.000 2.236 161 R HA -0.046 4.294 4.340 0.001 0.000 0.208 161 R C 0.911 177.048 176.300 -0.271 0.000 1.036 161 R CA 0.756 56.440 56.100 -0.694 0.000 1.001 161 R CB 0.198 30.047 30.300 -0.752 0.000 0.896 161 R HN 0.285 nan 8.270 nan 0.000 0.464 162 E N -0.963 119.146 120.200 -0.152 0.000 2.538 162 E HA 0.069 4.419 4.350 0.001 0.000 0.207 162 E C -0.818 175.774 176.600 -0.014 0.000 1.002 162 E CA -0.151 56.224 56.400 -0.043 0.000 0.952 162 E CB 0.721 30.440 29.700 0.033 0.000 1.031 162 E HN 0.237 nan 8.360 nan 0.000 0.476 163 Y N -1.142 119.050 120.300 -0.179 0.000 2.670 163 Y HA 0.637 5.187 4.550 0.001 0.000 0.334 163 Y C -1.113 174.663 175.900 -0.206 0.000 1.185 163 Y CA -2.071 55.848 58.100 -0.303 0.000 1.053 163 Y CB 1.000 39.099 38.460 -0.602 0.000 1.298 163 Y HN -0.011 nan 8.280 nan 0.000 0.459 164 c N 0.948 119.416 118.600 -0.221 0.000 3.241 164 c HA 0.827 5.397 4.570 0.001 0.000 0.348 164 c C -1.629 172.401 174.090 -0.100 0.000 1.180 164 c CA -1.143 55.048 56.329 -0.230 0.000 1.273 164 c CB 0.727 43.110 42.510 -0.210 0.000 1.620 164 c HN 1.109 nan 8.230 nan 0.000 0.510 165 L N 2.050 123.179 121.223 -0.156 0.000 2.331 165 L HA 0.880 5.220 4.340 0.001 0.000 0.275 165 L C -0.165 176.191 176.870 -0.857 0.000 1.022 165 L CA -0.035 54.626 54.840 -0.298 0.000 0.812 165 L CB 1.572 43.547 42.059 -0.141 0.000 1.257 165 L HN 0.862 nan 8.230 nan 0.000 0.435 166 Q N -0.071 119.313 119.800 -0.694 0.000 2.479 166 Q HA 0.324 4.665 4.340 0.001 0.000 0.276 166 Q C -1.373 174.338 176.000 -0.481 0.000 0.989 166 Q CA -0.646 54.633 55.803 -0.874 0.000 0.864 166 Q CB 1.299 29.706 28.738 -0.553 0.000 1.444 166 Q HN 0.534 nan 8.270 nan 0.000 0.388 167 H N 1.094 119.997 119.070 -0.279 0.000 3.038 167 H HA 0.428 4.984 4.556 0.000 0.000 0.338 167 H C -0.511 174.752 175.328 -0.109 0.000 1.041 167 H CA 0.580 56.547 56.048 -0.135 0.000 1.394 167 H CB 0.540 30.238 29.762 -0.106 0.000 1.357 167 H HN 0.513 nan 8.280 nan 0.000 0.600 168 L N 1.396 122.641 121.223 0.036 0.000 2.506 168 L HA 0.323 4.664 4.340 0.001 0.000 0.257 168 L C -0.872 175.888 176.870 -0.183 0.000 0.964 168 L CA -0.548 54.185 54.840 -0.179 0.000 0.836 168 L CB 2.292 44.080 42.059 -0.452 0.000 1.384 168 L HN 0.550 nan 8.230 nan 0.000 0.410 169 T N 3.673 118.080 114.554 -0.244 0.000 2.749 169 T HA 0.497 4.847 4.350 0.001 0.000 0.295 169 T C -0.692 173.853 174.700 -0.258 0.000 0.936 169 T CA 0.267 62.292 62.100 -0.125 0.000 1.060 169 T CB -0.024 68.802 68.868 -0.070 0.000 0.904 169 T HN 0.233 nan 8.240 nan 0.000 0.500 170 F N 1.392 121.321 119.950 -0.036 0.000 2.523 170 F HA 0.651 5.178 4.527 -0.000 0.000 0.329 170 F C 0.603 176.412 175.800 0.014 0.000 1.061 170 F CA -1.273 56.724 58.000 -0.005 0.000 0.967 170 F CB 1.125 40.136 39.000 0.018 0.000 1.218 170 F HN 0.536 nan 8.300 nan 0.000 0.480 171 A N 0.905 123.863 122.820 0.230 0.000 2.331 171 A HA 0.372 4.693 4.320 0.001 0.000 0.283 171 A C -0.525 177.138 177.584 0.132 0.000 1.142 171 A CA -0.463 51.657 52.037 0.138 0.000 0.812 171 A CB 0.115 19.176 19.000 0.102 0.000 1.074 171 A HN 0.695 nan 8.150 nan 0.000 0.497 172 D N 2.218 122.672 120.400 0.090 0.000 2.772 172 D HA 0.409 5.049 4.640 0.001 0.000 0.273 172 D C 1.375 177.704 176.300 0.048 0.000 1.233 172 D CA 1.299 55.337 54.000 0.063 0.000 0.984 172 D CB 0.490 41.321 40.800 0.051 0.000 1.000 172 D HN 0.954 nan 8.370 nan 0.000 0.514 173 G N 2.761 111.590 108.800 0.049 0.000 4.610 173 G HA2 -0.341 3.620 3.960 0.001 0.000 0.323 173 G HA3 -0.341 3.620 3.960 0.001 0.000 0.323 173 G C 0.781 175.703 174.900 0.035 0.000 1.377 173 G CA -0.055 45.068 45.100 0.037 0.000 1.023 173 G HN 0.473 nan 8.290 nan 0.000 0.755 174 N N 2.205 120.923 118.700 0.031 0.000 2.299 174 N HA 0.588 5.329 4.740 0.001 0.000 0.246 174 N C 0.443 175.969 175.510 0.027 0.000 1.254 174 N CA 0.875 53.941 53.050 0.027 0.000 0.879 174 N CB 1.289 39.788 38.487 0.021 0.000 1.214 174 N HN 0.981 nan 8.380 nan 0.000 0.510 175 A N -0.433 122.408 122.820 0.034 0.000 2.985 175 A HA 0.845 5.165 4.320 0.001 0.000 0.248 175 A C -0.574 177.037 177.584 0.046 0.000 1.195 175 A CA -0.412 51.646 52.037 0.035 0.000 0.798 175 A CB 1.552 20.571 19.000 0.032 0.000 1.376 175 A HN -0.042 nan 8.150 nan 0.000 0.574 176 T N -0.418 114.166 114.554 0.049 0.000 3.012 176 T HA 0.621 4.971 4.350 0.001 0.000 0.330 176 T C -1.303 173.439 174.700 0.071 0.000 1.321 176 T CA 0.303 62.442 62.100 0.065 0.000 1.067 176 T CB 1.090 69.987 68.868 0.049 0.000 1.235 176 T HN 1.906 nan 8.240 nan 0.000 0.479 177 S N 3.246 119.010 115.700 0.107 0.000 2.556 177 S HA 0.801 5.272 4.470 0.001 0.000 0.271 177 S C -1.319 173.380 174.600 0.165 0.000 1.135 177 S CA -0.890 57.372 58.200 0.104 0.000 0.858 177 S CB 1.172 64.420 63.200 0.080 0.000 1.114 177 S HN 0.685 nan 8.310 nan 0.000 0.468 178 I N 1.777 122.424 120.570 0.129 0.000 2.404 178 I HA 0.652 4.822 4.170 0.001 0.000 0.293 178 I C 0.102 176.324 176.117 0.175 0.000 0.992 178 I CA -0.586 60.811 61.300 0.162 0.000 1.149 178 I CB 1.814 39.851 38.000 0.063 0.000 1.315 178 I HN 0.782 nan 8.210 nan 0.000 0.446 179 R N 6.050 126.721 120.500 0.285 0.000 2.799 179 R HA 0.631 4.971 4.340 0.001 0.000 0.270 179 R C -1.582 174.883 176.300 0.275 0.000 1.010 179 R CA -0.742 55.488 56.100 0.216 0.000 0.916 179 R CB 1.932 32.257 30.300 0.041 0.000 1.228 179 R HN 0.561 nan 8.270 nan 0.000 0.469 180 I N 2.502 123.176 120.570 0.172 0.000 2.416 180 I HA 0.378 4.549 4.170 0.001 0.000 0.288 180 I C -0.025 176.172 176.117 0.134 0.000 1.051 180 I CA -0.239 61.100 61.300 0.064 0.000 1.375 180 I CB 1.524 39.523 38.000 -0.000 0.000 1.407 180 I HN 0.653 nan 8.210 nan 0.000 0.516 181 A N 9.217 132.085 122.820 0.080 0.000 2.401 181 A HA 0.836 5.157 4.320 0.001 0.000 0.310 181 A C -2.698 174.835 177.584 -0.086 0.000 1.075 181 A CA -1.642 50.448 52.037 0.088 0.000 0.746 181 A CB 1.573 20.694 19.000 0.203 0.000 1.277 181 A HN 0.411 nan 8.150 nan 0.000 0.425 182 P HA 0.319 nan 4.420 nan 0.000 0.282 182 P C -1.156 175.903 177.300 -0.401 0.000 1.249 182 P CA 0.090 63.002 63.100 -0.313 0.000 0.806 182 P CB 0.753 32.105 31.700 -0.581 0.000 0.984 183 H N 1.866 120.730 119.070 -0.344 0.000 2.529 183 H HA 0.400 4.956 4.556 0.001 0.000 0.348 183 H C -0.169 174.865 175.328 -0.490 0.000 1.079 183 H CA -0.488 55.341 56.048 -0.365 0.000 1.198 183 H CB 1.784 31.401 29.762 -0.242 0.000 1.521 183 H HN 0.421 nan 8.280 nan 0.000 0.514 184 N N 0.749 119.033 118.700 -0.693 0.000 2.469 184 N HA 0.272 5.012 4.740 0.001 0.000 0.286 184 N C -0.894 174.340 175.510 -0.459 0.000 1.275 184 N CA -0.417 52.260 53.050 -0.622 0.000 0.790 184 N CB 1.553 39.598 38.487 -0.737 0.000 1.446 184 N HN 0.433 nan 8.380 nan 0.000 0.501 185 c N 1.462 119.997 118.600 -0.107 0.000 2.307 185 c HA 0.253 4.823 4.570 0.001 0.000 0.340 185 c C 2.098 176.358 174.090 0.284 0.000 1.275 185 c CA -0.567 55.811 56.329 0.082 0.000 1.811 185 c CB -0.207 42.333 42.510 0.051 0.000 2.372 185 c HN 0.702 nan 8.230 nan 0.000 0.531 186 L N 4.676 126.136 121.223 0.394 0.000 2.017 186 L HA -0.079 4.261 4.340 0.001 0.000 0.208 186 L C 1.835 178.794 176.870 0.148 0.000 1.073 186 L CA 2.267 57.286 54.840 0.298 0.000 0.745 186 L CB -0.340 41.796 42.059 0.129 0.000 0.894 186 L HN 0.809 nan 8.230 nan 0.000 0.432 187 I N -5.859 114.777 120.570 0.109 0.000 4.244 187 I HA 0.206 4.377 4.170 0.001 0.000 0.318 187 I C 0.955 177.112 176.117 0.066 0.000 1.282 187 I CA -0.246 61.097 61.300 0.072 0.000 1.276 187 I CB -0.097 37.931 38.000 0.046 0.000 1.183 187 I HN -0.192 nan 8.210 nan 0.000 0.431 188 V N 0.000 119.953 119.914 0.066 0.000 2.409 188 V HA 0.000 4.120 4.120 0.001 0.000 0.244 188 V CA 0.000 62.330 62.300 0.049 0.000 1.235 188 V CB 0.000 31.848 31.823 0.042 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556