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 1htz_1_D DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.255 175.328 -0.121 0.000 0.993 26 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 26 H CB 0.000 29.717 29.762 -0.076 0.000 1.292 27 P HA -0.198 nan 4.420 nan 0.000 0.217 27 P C 1.003 178.223 177.300 -0.134 0.000 1.151 27 P CA 1.226 64.171 63.100 -0.258 0.000 0.849 27 P CB 0.444 31.942 31.700 -0.337 0.000 0.787 28 E N -0.773 119.423 120.200 -0.006 0.000 2.268 28 E HA -0.066 4.284 4.350 0.000 0.000 0.195 28 E C 1.915 178.472 176.600 -0.071 0.000 0.995 28 E CA 1.077 57.439 56.400 -0.064 0.000 0.836 28 E CB -0.831 28.697 29.700 -0.288 0.000 0.763 28 E HN 0.336 nan 8.360 nan 0.000 0.491 29 T N 1.192 115.717 114.554 -0.049 0.000 2.894 29 T HA 0.053 4.403 4.350 0.000 0.000 0.258 29 T C 2.110 176.663 174.700 -0.245 0.000 1.043 29 T CA 0.193 62.222 62.100 -0.118 0.000 1.141 29 T CB -0.048 68.772 68.868 -0.079 0.000 0.873 29 T HN 0.079 nan 8.240 nan 0.000 0.449 30 L N 1.007 122.101 121.223 -0.216 0.000 2.042 30 L HA -0.123 4.217 4.340 0.000 0.000 0.210 30 L C 2.630 179.310 176.870 -0.317 0.000 1.076 30 L CA 1.075 55.741 54.840 -0.290 0.000 0.749 30 L CB -0.658 41.291 42.059 -0.182 0.000 0.893 30 L HN 0.153 nan 8.230 nan 0.000 0.432 31 V N -0.045 119.743 119.914 -0.209 0.000 2.332 31 V HA -0.302 3.818 4.120 0.000 0.000 0.248 31 V C 2.535 178.521 176.094 -0.181 0.000 1.055 31 V CA 1.951 64.148 62.300 -0.173 0.000 1.038 31 V CB -0.507 31.251 31.823 -0.108 0.000 0.651 31 V HN 0.383 nan 8.190 nan 0.000 0.450 32 K N 0.354 120.650 120.400 -0.173 0.000 2.097 32 K HA -0.095 4.225 4.320 0.000 0.000 0.205 32 K C 1.832 178.310 176.600 -0.203 0.000 1.050 32 K CA 1.525 57.720 56.287 -0.153 0.000 0.938 32 K CB -0.702 31.724 32.500 -0.122 0.000 0.718 32 K HN 0.294 nan 8.250 nan 0.000 0.442 33 V N 1.287 121.012 119.914 -0.314 0.000 2.261 33 V HA -0.257 3.863 4.120 0.000 0.000 0.246 33 V C 2.112 178.017 176.094 -0.315 0.000 1.047 33 V CA 2.132 64.223 62.300 -0.349 0.000 1.015 33 V CB -0.421 31.086 31.823 -0.527 0.000 0.642 33 V HN 0.351 nan 8.190 nan 0.000 0.446 34 K N -0.073 120.070 120.400 -0.429 0.000 2.103 34 K HA -0.255 4.065 4.320 0.000 0.000 0.207 34 K C 1.914 178.436 176.600 -0.131 0.000 1.048 34 K CA 1.892 57.997 56.287 -0.303 0.000 0.930 34 K CB -0.329 31.992 32.500 -0.299 0.000 0.716 34 K HN 0.507 nan 8.250 nan 0.000 0.444 35 D N 0.511 120.835 120.400 -0.125 0.000 2.219 35 D HA -0.089 4.551 4.640 0.000 0.000 0.205 35 D C 1.716 177.988 176.300 -0.047 0.000 0.970 35 D CA 1.030 54.988 54.000 -0.070 0.000 0.851 35 D CB 0.118 40.877 40.800 -0.068 0.000 0.943 35 D HN 0.199 nan 8.370 nan 0.000 0.488 36 A N 0.407 123.192 122.820 -0.059 0.000 1.898 36 A HA -0.142 4.178 4.320 0.000 0.000 0.216 36 A C 2.077 179.668 177.584 0.011 0.000 1.181 36 A CA 1.292 53.314 52.037 -0.025 0.000 0.620 36 A CB -0.537 18.443 19.000 -0.033 0.000 0.819 36 A HN 0.282 nan 8.150 nan 0.000 0.442 37 E N 0.100 120.315 120.200 0.025 0.000 2.085 37 E HA -0.211 4.139 4.350 0.000 0.000 0.194 37 E C 1.411 178.042 176.600 0.053 0.000 0.994 37 E CA 1.337 57.781 56.400 0.074 0.000 0.801 37 E CB -0.254 29.520 29.700 0.123 0.000 0.743 37 E HN 0.578 nan 8.360 nan 0.000 0.453 38 D N 0.632 121.049 120.400 0.029 0.000 2.097 38 D HA -0.144 4.496 4.640 0.000 0.000 0.197 38 D C 2.072 178.383 176.300 0.019 0.000 0.984 38 D CA 0.882 54.895 54.000 0.023 0.000 0.826 38 D CB -0.287 40.518 40.800 0.009 0.000 0.973 38 D HN 0.094 nan 8.370 nan 0.000 0.460 39 Q N -0.155 119.651 119.800 0.012 0.000 2.124 39 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 39 Q C 2.184 178.195 176.000 0.019 0.000 0.977 39 Q CA 0.636 56.445 55.803 0.010 0.000 0.850 39 Q CB -0.221 28.518 28.738 0.002 0.000 0.901 39 Q HN 0.266 nan 8.270 nan 0.000 0.429 40 L N -0.951 120.290 121.223 0.029 0.000 2.249 40 L HA 0.158 4.498 4.340 0.000 0.000 0.207 40 L C 1.096 177.993 176.870 0.044 0.000 1.090 40 L CA 1.382 56.245 54.840 0.039 0.000 0.802 40 L CB -0.724 41.367 42.059 0.053 0.000 0.947 40 L HN 0.398 nan 8.230 nan 0.000 0.453 41 G N -0.281 108.547 108.800 0.047 0.000 2.289 41 G HA2 0.050 4.010 3.960 0.000 0.000 0.280 41 G HA3 0.050 4.010 3.960 0.000 0.000 0.280 41 G C 0.192 175.128 174.900 0.061 0.000 1.089 41 G CA 0.466 45.595 45.100 0.048 0.000 0.939 41 G HN 0.745 nan 8.290 nan 0.000 0.499 42 A N -0.771 122.099 122.820 0.083 0.000 2.599 42 A HA 0.889 5.209 4.320 0.000 0.000 0.290 42 A C -0.026 177.650 177.584 0.153 0.000 1.101 42 A CA -0.725 51.377 52.037 0.109 0.000 0.674 42 A CB 1.067 20.137 19.000 0.116 0.000 1.277 42 A HN 0.534 nan 8.150 nan 0.000 0.419 43 R N -0.167 120.449 120.500 0.192 0.000 2.459 43 R HA 0.586 4.926 4.340 0.000 0.000 0.281 43 R C -1.192 175.352 176.300 0.406 0.000 1.050 43 R CA -0.364 55.899 56.100 0.272 0.000 1.055 43 R CB 1.418 31.841 30.300 0.206 0.000 1.045 43 R HN 0.417 nan 8.270 nan 0.000 0.495 44 V N 1.638 121.802 119.914 0.417 0.000 2.531 44 V HA 0.417 4.537 4.120 0.000 0.000 0.301 44 V C 0.288 176.585 176.094 0.339 0.000 1.034 44 V CA -0.847 61.648 62.300 0.324 0.000 0.865 44 V CB 1.939 33.906 31.823 0.239 0.000 0.995 44 V HN 0.956 nan 8.190 nan 0.000 0.424 45 G N 2.884 111.638 108.800 -0.076 0.000 2.348 45 G HA2 0.603 4.563 3.960 0.000 0.000 0.312 45 G HA3 0.603 4.563 3.960 0.000 0.000 0.312 45 G C -1.657 173.309 174.900 0.109 0.000 1.126 45 G CA -0.319 44.745 45.100 -0.060 0.000 0.865 45 G HN 0.647 nan 8.290 nan 0.000 0.474 46 Y N 1.221 121.572 120.300 0.085 0.000 2.552 46 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 46 Y C -1.208 174.738 175.900 0.077 0.000 1.094 46 Y CA -1.188 56.950 58.100 0.064 0.000 1.028 46 Y CB 2.073 40.596 38.460 0.105 0.000 1.321 46 Y HN 0.634 nan 8.280 nan 0.000 0.456 47 I N 4.336 124.535 120.570 -0.618 0.000 2.753 47 I HA 0.313 4.483 4.170 0.000 0.000 0.291 47 I C -1.958 173.859 176.117 -0.499 0.000 1.425 47 I CA -0.318 60.766 61.300 -0.360 0.000 1.039 47 I CB 1.987 39.915 38.000 -0.119 0.000 1.349 47 I HN 0.759 nan 8.210 nan 0.000 0.430 48 E N 6.674 126.710 120.200 -0.273 0.000 2.176 48 E HA 0.554 4.904 4.350 0.000 0.000 0.267 48 E C -1.572 174.970 176.600 -0.097 0.000 0.893 48 E CA -0.805 55.487 56.400 -0.181 0.000 0.761 48 E CB 2.756 32.403 29.700 -0.089 0.000 1.133 48 E HN 0.240 nan 8.360 nan 0.000 0.409 49 L N 2.381 123.558 121.223 -0.077 0.000 2.362 49 L HA 0.265 4.605 4.340 0.000 0.000 0.271 49 L C -0.667 176.182 176.870 -0.035 0.000 1.002 49 L CA -0.617 54.195 54.840 -0.046 0.000 0.818 49 L CB 1.882 43.922 42.059 -0.032 0.000 1.298 49 L HN 0.465 nan 8.230 nan 0.000 0.420 50 D N 1.556 121.935 120.400 -0.034 0.000 2.371 50 D HA 0.085 4.725 4.640 0.000 0.000 0.256 50 D C 1.067 177.364 176.300 -0.004 0.000 1.193 50 D CA -0.125 53.860 54.000 -0.025 0.000 0.881 50 D CB 0.900 41.683 40.800 -0.028 0.000 1.143 50 D HN 0.446 nan 8.370 nan 0.000 0.473 51 L N 4.818 126.050 121.223 0.016 0.000 2.042 51 L HA -0.155 4.185 4.340 0.000 0.000 0.210 51 L C 1.398 178.269 176.870 0.002 0.000 1.076 51 L CA 1.766 56.616 54.840 0.016 0.000 0.749 51 L CB -0.570 41.506 42.059 0.028 0.000 0.893 51 L HN 0.517 nan 8.230 nan 0.000 0.432 52 N N -1.051 117.647 118.700 -0.002 0.000 2.197 52 N HA -0.083 4.657 4.740 0.000 0.000 0.184 52 N C 1.916 177.420 175.510 -0.010 0.000 1.030 52 N CA 1.562 54.607 53.050 -0.009 0.000 0.851 52 N CB -0.336 38.145 38.487 -0.011 0.000 1.003 52 N HN 0.532 nan 8.380 nan 0.000 0.430 53 S N -0.702 114.992 115.700 -0.010 0.000 2.425 53 S HA 0.180 4.650 4.470 0.000 0.000 0.225 53 S C 1.617 176.210 174.600 -0.012 0.000 1.024 53 S CA 1.113 59.306 58.200 -0.011 0.000 0.951 53 S CB 0.094 63.286 63.200 -0.012 0.000 0.796 53 S HN 0.448 nan 8.310 nan 0.000 0.498 54 G N 1.505 110.297 108.800 -0.012 0.000 2.195 54 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 54 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 54 G C 0.032 174.923 174.900 -0.015 0.000 0.984 54 G CA 0.277 45.370 45.100 -0.013 0.000 0.633 54 G HN 0.809 nan 8.290 nan 0.000 0.525 55 K N 0.939 121.329 120.400 -0.016 0.000 2.485 55 K HA 0.333 4.653 4.320 0.000 0.000 0.277 55 K C 0.582 177.170 176.600 -0.020 0.000 0.990 55 K CA -0.338 55.939 56.287 -0.017 0.000 0.994 55 K CB 0.055 32.544 32.500 -0.018 0.000 0.906 55 K HN 0.297 nan 8.250 nan 0.000 0.488 56 I N 6.478 127.039 120.570 -0.015 0.000 2.396 56 I HA -0.045 4.125 4.170 0.000 0.000 0.289 56 I C 1.056 177.165 176.117 -0.014 0.000 1.056 56 I CA -0.142 61.150 61.300 -0.013 0.000 1.365 56 I CB 0.707 38.708 38.000 0.000 0.000 1.407 56 I HN 0.660 nan 8.210 nan 0.000 0.509 57 L N 4.527 125.737 121.223 -0.023 0.000 2.408 57 L HA 0.250 4.590 4.340 0.000 0.000 0.215 57 L C 0.424 177.302 176.870 0.014 0.000 1.081 57 L CA 0.502 55.327 54.840 -0.025 0.000 0.840 57 L CB 0.033 42.050 42.059 -0.069 0.000 1.002 57 L HN 0.593 nan 8.230 nan 0.000 0.468 58 E N -0.384 119.845 120.200 0.047 0.000 2.388 58 E HA 0.450 4.800 4.350 0.000 0.000 0.281 58 E C -1.391 175.310 176.600 0.169 0.000 1.046 58 E CA -0.430 56.044 56.400 0.125 0.000 0.825 58 E CB 1.794 31.618 29.700 0.207 0.000 1.243 58 E HN 0.026 nan 8.360 nan 0.000 0.438 59 S N 1.486 117.325 115.700 0.231 0.000 2.567 59 S HA 0.818 5.288 4.470 0.000 0.000 0.270 59 S C -1.654 173.172 174.600 0.377 0.000 1.152 59 S CA -0.894 57.468 58.200 0.269 0.000 0.835 59 S CB 1.061 64.346 63.200 0.142 0.000 1.115 59 S HN 0.584 nan 8.310 nan 0.000 0.459 60 F N 1.726 121.785 119.950 0.182 0.000 2.651 60 F HA 0.560 5.087 4.527 0.000 0.000 0.329 60 F C 0.123 176.022 175.800 0.165 0.000 1.186 60 F CA -0.449 57.639 58.000 0.147 0.000 1.046 60 F CB 1.450 40.530 39.000 0.133 0.000 1.296 60 F HN 0.921 nan 8.300 nan 0.000 0.497 61 R N 3.770 124.068 120.500 -0.337 0.000 3.416 61 R HA -0.159 4.181 4.340 0.000 0.000 0.263 61 R C -2.097 174.247 176.300 0.073 0.000 1.053 61 R CA 0.677 56.676 56.100 -0.169 0.000 0.705 61 R CB -1.365 28.861 30.300 -0.123 0.000 1.124 61 R HN 0.505 nan 8.270 nan 0.000 0.444 62 P HA -0.186 nan 4.420 nan 0.000 0.216 62 P C 0.556 177.917 177.300 0.102 0.000 1.150 62 P CA 1.370 64.528 63.100 0.096 0.000 0.837 62 P CB 0.179 31.919 31.700 0.067 0.000 0.786 63 E N -0.138 120.102 120.200 0.066 0.000 2.489 63 E HA 0.074 4.424 4.350 0.000 0.000 0.193 63 E C 0.537 177.166 176.600 0.048 0.000 1.057 63 E CA 0.159 56.589 56.400 0.050 0.000 0.866 63 E CB -0.061 29.649 29.700 0.018 0.000 0.916 63 E HN 0.527 nan 8.360 nan 0.000 0.500 64 E N 1.400 121.649 120.200 0.081 0.000 2.354 64 E HA 0.195 4.545 4.350 0.000 0.000 0.269 64 E C 0.002 176.594 176.600 -0.014 0.000 1.036 64 E CA -0.183 56.209 56.400 -0.014 0.000 0.876 64 E CB 1.043 30.697 29.700 -0.076 0.000 1.009 64 E HN -0.089 nan 8.360 nan 0.000 0.416 65 R N 1.905 122.273 120.500 -0.221 0.000 2.410 65 R HA 0.426 4.766 4.340 0.000 0.000 0.288 65 R C -0.793 175.206 176.300 -0.503 0.000 1.051 65 R CA -0.075 55.911 56.100 -0.189 0.000 1.021 65 R CB 0.563 30.775 30.300 -0.147 0.000 1.032 65 R HN 0.326 nan 8.270 nan 0.000 0.481 66 F N 1.704 121.546 119.950 -0.179 0.000 2.613 66 F HA 0.373 4.900 4.527 0.000 0.000 0.310 66 F C -2.134 173.496 175.800 -0.284 0.000 1.085 66 F CA -2.630 55.238 58.000 -0.220 0.000 0.945 66 F CB 1.866 40.684 39.000 -0.303 0.000 1.298 66 F HN 0.354 nan 8.300 nan 0.000 0.455 67 P HA 0.216 nan 4.420 nan 0.000 0.281 67 P C 0.146 177.400 177.300 -0.077 0.000 1.252 67 P CA -0.139 62.936 63.100 -0.042 0.000 0.778 67 P CB 1.119 32.822 31.700 0.007 0.000 0.895 68 M N 2.140 121.706 119.600 -0.057 0.000 2.175 68 M HA -0.119 4.361 4.480 0.000 0.000 0.264 68 M C 1.249 177.675 176.300 0.209 0.000 1.063 68 M CA 1.577 56.912 55.300 0.059 0.000 1.119 68 M CB -0.571 32.112 32.600 0.139 0.000 1.377 68 M HN 0.415 nan 8.290 nan 0.000 0.415 69 M N -1.755 117.944 119.600 0.165 0.000 7.319 69 M HA -0.347 4.133 4.480 0.000 0.000 0.114 69 M C 1.100 177.607 176.300 0.346 0.000 0.480 69 M CA 0.981 56.402 55.300 0.202 0.000 1.311 69 M CB -1.327 31.378 32.600 0.175 0.000 0.421 69 M HN 0.035 nan 8.290 nan 0.000 0.204 70 S N -0.078 115.782 115.700 0.267 0.000 2.500 70 S HA -0.104 4.366 4.470 0.000 0.000 0.239 70 S C 1.552 176.219 174.600 0.113 0.000 0.989 70 S CA 1.699 60.027 58.200 0.214 0.000 0.951 70 S CB -0.714 62.554 63.200 0.113 0.000 0.759 70 S HN 0.779 nan 8.310 nan 0.000 0.523 71 T N 0.166 114.834 114.554 0.190 0.000 3.051 71 T HA -0.104 4.246 4.350 0.000 0.000 0.269 71 T C 1.490 176.268 174.700 0.131 0.000 1.127 71 T CA 0.862 63.050 62.100 0.146 0.000 1.107 71 T CB -0.760 68.249 68.868 0.236 0.000 0.898 71 T HN 0.577 nan 8.240 nan 0.000 0.517 72 F N 1.680 121.677 119.950 0.078 0.000 2.325 72 F HA 0.335 4.862 4.527 0.000 0.000 0.299 72 F C 1.909 177.729 175.800 0.034 0.000 1.090 72 F CA 0.032 58.065 58.000 0.055 0.000 1.392 72 F CB -0.480 38.537 39.000 0.027 0.000 1.053 72 F HN 0.025 nan 8.300 nan 0.000 0.521 73 K N 0.911 120.676 120.400 -1.059 0.000 2.218 73 K HA -0.116 4.204 4.320 0.000 0.000 0.205 73 K C 2.040 178.425 176.600 -0.357 0.000 1.046 73 K CA 1.403 57.165 56.287 -0.876 0.000 0.933 73 K CB -0.430 31.681 32.500 -0.648 0.000 0.728 73 K HN 0.305 nan 8.250 nan 0.000 0.454 74 V N 1.541 121.348 119.914 -0.178 0.000 2.358 74 V HA -0.204 3.916 4.120 0.000 0.000 0.246 74 V C 2.065 178.167 176.094 0.014 0.000 1.047 74 V CA 1.483 63.759 62.300 -0.040 0.000 1.035 74 V CB -0.329 31.508 31.823 0.024 0.000 0.658 74 V HN 0.287 nan 8.190 nan 0.000 0.452 75 L N -0.773 120.475 121.223 0.041 0.000 2.093 75 L HA -0.154 4.186 4.340 0.000 0.000 0.208 75 L C 2.466 179.393 176.870 0.095 0.000 1.085 75 L CA 1.064 55.984 54.840 0.134 0.000 0.755 75 L CB -0.684 41.490 42.059 0.192 0.000 0.904 75 L HN 0.350 nan 8.230 nan 0.000 0.435 76 L N 0.014 121.239 121.223 0.004 0.000 1.989 76 L HA -0.218 4.122 4.340 0.000 0.000 0.211 76 L C 2.482 179.293 176.870 -0.099 0.000 1.071 76 L CA 1.902 56.717 54.840 -0.043 0.000 0.749 76 L CB -0.755 41.237 42.059 -0.111 0.000 0.890 76 L HN 0.223 nan 8.230 nan 0.000 0.431 77 c N 0.276 118.816 118.600 -0.100 0.000 2.432 77 c HA 0.028 4.598 4.570 0.000 0.000 0.282 77 c C 2.728 176.826 174.090 0.013 0.000 1.388 77 c CA 0.423 56.716 56.329 -0.060 0.000 1.777 77 c CB -1.956 40.500 42.510 -0.090 0.000 1.882 77 c HN 0.789 nan 8.230 nan 0.000 0.520 78 G N 0.427 109.241 108.800 0.023 0.000 2.408 78 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 78 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 78 G C 1.849 176.649 174.900 -0.167 0.000 1.150 78 G CA 0.936 46.074 45.100 0.063 0.000 0.776 78 G HN 0.583 nan 8.290 nan 0.000 0.542 79 A N 0.056 122.599 122.820 -0.462 0.000 1.929 79 A HA 0.173 4.493 4.320 0.000 0.000 0.216 79 A C 2.570 179.835 177.584 -0.532 0.000 1.176 79 A CA 1.555 52.914 52.037 -1.129 0.000 0.628 79 A CB -0.469 17.961 19.000 -0.950 0.000 0.816 79 A HN 0.221 nan 8.150 nan 0.000 0.444 80 V N 0.167 119.924 119.914 -0.260 0.000 2.295 80 V HA -0.243 3.877 4.120 0.000 0.000 0.246 80 V C 2.538 178.590 176.094 -0.070 0.000 1.049 80 V CA 1.933 64.155 62.300 -0.131 0.000 1.024 80 V CB -0.717 31.064 31.823 -0.069 0.000 0.648 80 V HN 0.576 nan 8.190 nan 0.000 0.447 81 L N -0.117 121.092 121.223 -0.023 0.000 2.131 81 L HA -0.164 4.176 4.340 0.000 0.000 0.210 81 L C 2.673 179.539 176.870 -0.006 0.000 1.092 81 L CA 1.677 56.533 54.840 0.027 0.000 0.759 81 L CB -0.594 41.510 42.059 0.075 0.000 0.903 81 L HN 0.385 nan 8.230 nan 0.000 0.435 82 S N 0.032 115.694 115.700 -0.062 0.000 2.382 82 S HA -0.155 4.315 4.470 0.000 0.000 0.228 82 S C 2.113 176.706 174.600 -0.011 0.000 1.027 82 S CA 1.154 59.346 58.200 -0.014 0.000 0.991 82 S CB -0.033 63.150 63.200 -0.029 0.000 0.823 82 S HN 0.382 nan 8.310 nan 0.000 0.469 83 R N 0.100 120.567 120.500 -0.054 0.000 2.115 83 R HA 0.062 4.402 4.340 0.000 0.000 0.226 83 R C 2.231 178.530 176.300 -0.001 0.000 1.100 83 R CA 1.200 57.286 56.100 -0.023 0.000 0.980 83 R CB -0.500 29.775 30.300 -0.041 0.000 0.875 83 R HN 0.295 nan 8.270 nan 0.000 0.445 84 V N 1.851 121.765 119.914 0.000 0.000 2.295 84 V HA -0.245 3.875 4.120 0.000 0.000 0.246 84 V C 1.497 177.599 176.094 0.014 0.000 1.049 84 V CA 1.980 64.287 62.300 0.013 0.000 1.024 84 V CB -0.424 31.412 31.823 0.022 0.000 0.648 84 V HN 0.238 nan 8.190 nan 0.000 0.447 85 D N 0.595 121.004 120.400 0.016 0.000 2.182 85 D HA -0.114 4.526 4.640 0.000 0.000 0.201 85 D C 1.907 178.220 176.300 0.022 0.000 0.986 85 D CA 1.641 55.653 54.000 0.020 0.000 0.847 85 D CB -0.214 40.602 40.800 0.028 0.000 0.942 85 D HN 0.491 nan 8.370 nan 0.000 0.467 86 A N -0.475 122.359 122.820 0.024 0.000 2.278 86 A HA 0.445 4.766 4.320 0.000 0.000 0.212 86 A C 1.602 179.199 177.584 0.021 0.000 1.213 86 A CA 0.783 52.836 52.037 0.026 0.000 0.840 86 A CB -0.227 18.793 19.000 0.034 0.000 0.866 86 A HN 0.206 nan 8.150 nan 0.000 0.489 87 G N -0.587 108.224 108.800 0.017 0.000 2.198 87 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 87 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 87 G C 0.344 175.254 174.900 0.016 0.000 1.042 87 G CA 0.581 45.691 45.100 0.016 0.000 0.791 87 G HN 0.624 nan 8.290 nan 0.000 0.502 88 Q N -1.113 118.696 119.800 0.016 0.000 2.194 88 Q HA 0.407 4.747 4.340 0.000 0.000 0.214 88 Q C 0.402 176.410 176.000 0.013 0.000 0.838 88 Q CA 0.428 56.240 55.803 0.015 0.000 0.972 88 Q CB 1.108 29.855 28.738 0.016 0.000 1.131 88 Q HN 0.511 nan 8.270 nan 0.000 0.498 89 E N 0.521 120.728 120.200 0.013 0.000 2.388 89 E HA 0.220 4.570 4.350 0.000 0.000 0.280 89 E C -1.847 174.765 176.600 0.019 0.000 1.019 89 E CA -0.324 56.084 56.400 0.014 0.000 0.806 89 E CB 1.372 31.076 29.700 0.006 0.000 1.246 89 E HN -0.021 nan 8.360 nan 0.000 0.443 90 Q N 2.955 122.769 119.800 0.023 0.000 2.321 90 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 90 Q C 0.462 176.483 176.000 0.035 0.000 1.032 90 Q CA -0.482 55.337 55.803 0.027 0.000 0.784 90 Q CB 1.928 30.680 28.738 0.024 0.000 1.264 90 Q HN 0.583 nan 8.270 nan 0.000 0.448 91 L N 1.010 122.262 121.223 0.047 0.000 2.261 91 L HA -0.123 4.217 4.340 0.000 0.000 0.216 91 L C 1.705 178.607 176.870 0.054 0.000 1.114 91 L CA 1.388 56.271 54.840 0.072 0.000 0.777 91 L CB -0.141 41.976 42.059 0.096 0.000 0.910 91 L HN 0.868 nan 8.230 nan 0.000 0.440 92 G N -0.662 108.160 108.800 0.037 0.000 2.880 92 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 92 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 92 G C 0.844 175.757 174.900 0.021 0.000 1.157 92 G CA -0.467 44.649 45.100 0.027 0.000 0.779 92 G HN 0.185 nan 8.290 nan 0.000 0.539 93 R N 0.876 121.390 120.500 0.025 0.000 2.538 93 R HA 0.193 4.533 4.340 0.000 0.000 0.282 93 R C 0.220 176.532 176.300 0.020 0.000 1.009 93 R CA -0.338 55.778 56.100 0.027 0.000 1.063 93 R CB 0.261 30.579 30.300 0.030 0.000 0.945 93 R HN 0.148 nan 8.270 nan 0.000 0.414 94 R N 5.045 125.560 120.500 0.025 0.000 2.312 94 R HA 0.312 4.652 4.340 0.000 0.000 0.311 94 R C -0.775 175.535 176.300 0.016 0.000 1.004 94 R CA -0.420 55.676 56.100 -0.007 0.000 0.902 94 R CB 0.742 31.037 30.300 -0.009 0.000 1.073 94 R HN 0.586 nan 8.270 nan 0.000 0.457 95 I N 4.094 124.650 120.570 -0.025 0.000 2.406 95 I HA 0.264 4.434 4.170 0.000 0.000 0.290 95 I C -0.601 175.511 176.117 -0.009 0.000 0.999 95 I CA -0.936 60.396 61.300 0.053 0.000 1.124 95 I CB 1.717 39.772 38.000 0.091 0.000 1.289 95 I HN 0.672 nan 8.210 nan 0.000 0.441 96 H N 5.331 124.459 119.070 0.097 0.000 2.463 96 H HA 0.603 5.159 4.556 0.000 0.000 0.332 96 H C -0.950 174.438 175.328 0.100 0.000 1.127 96 H CA -0.166 55.886 56.048 0.006 0.000 1.238 96 H CB 1.302 31.037 29.762 -0.045 0.000 1.478 96 H HN 0.470 nan 8.280 nan 0.000 0.499 97 Y N -1.195 119.169 120.300 0.105 0.000 2.829 97 Y HA 0.711 5.261 4.550 0.000 0.000 0.322 97 Y C -0.591 175.342 175.900 0.055 0.000 1.357 97 Y CA -1.208 56.930 58.100 0.063 0.000 1.081 97 Y CB 0.662 39.142 38.460 0.034 0.000 1.339 97 Y HN 0.652 nan 8.280 nan 0.000 0.469 98 S N -0.854 114.972 115.700 0.210 0.000 2.811 98 S HA 0.309 4.779 4.470 0.000 0.000 0.311 98 S C 0.491 175.185 174.600 0.157 0.000 1.152 98 S CA -0.310 57.948 58.200 0.096 0.000 0.864 98 S CB 1.708 64.941 63.200 0.054 0.000 1.226 98 S HN 0.819 nan 8.310 nan 0.000 0.541 99 Q N 1.075 120.923 119.800 0.079 0.000 2.181 99 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 99 Q C 1.229 177.267 176.000 0.063 0.000 0.980 99 Q CA 2.213 58.058 55.803 0.070 0.000 0.862 99 Q CB -0.622 28.137 28.738 0.035 0.000 0.905 99 Q HN 0.707 nan 8.270 nan 0.000 0.429 100 N N 0.436 119.167 118.700 0.052 0.000 2.512 100 N HA -0.089 4.651 4.740 0.000 0.000 0.183 100 N C 0.356 175.883 175.510 0.028 0.000 1.073 100 N CA 1.039 54.107 53.050 0.030 0.000 0.911 100 N CB 0.047 38.543 38.487 0.015 0.000 0.964 100 N HN 0.401 nan 8.380 nan 0.000 0.447 101 D N 0.387 120.825 120.400 0.063 0.000 2.327 101 D HA 0.074 4.714 4.640 0.000 0.000 0.205 101 D C 0.557 176.868 176.300 0.018 0.000 0.989 101 D CA 0.014 54.037 54.000 0.037 0.000 0.873 101 D CB 0.701 41.545 40.800 0.074 0.000 0.955 101 D HN 0.201 nan 8.370 nan 0.000 0.515 102 L N 2.419 123.670 121.223 0.047 0.000 2.477 102 L HA 0.055 4.395 4.340 0.000 0.000 0.272 102 L C 0.664 177.545 176.870 0.020 0.000 1.157 102 L CA -0.244 54.613 54.840 0.028 0.000 0.889 102 L CB 0.638 42.728 42.059 0.051 0.000 1.158 102 L HN -0.155 nan 8.230 nan 0.000 0.473 103 V N 1.156 121.080 119.914 0.017 0.000 3.267 103 V HA 0.459 4.579 4.120 0.000 0.000 0.317 103 V C 0.140 176.262 176.094 0.047 0.000 1.131 103 V CA -1.280 61.041 62.300 0.035 0.000 1.031 103 V CB 1.483 33.338 31.823 0.052 0.000 1.159 103 V HN 0.680 nan 8.190 nan 0.000 0.454 104 K N 0.371 120.813 120.400 0.071 0.000 2.436 104 K HA 0.091 4.411 4.320 0.000 0.000 0.275 104 K C -0.531 176.168 176.600 0.166 0.000 0.999 104 K CA 0.182 56.530 56.287 0.102 0.000 0.980 104 K CB -0.233 32.328 32.500 0.102 0.000 0.919 104 K HN 1.019 nan 8.250 nan 0.000 0.484 105 Y N 1.725 122.037 120.300 0.020 0.000 2.944 105 Y HA -0.249 4.301 4.550 0.000 0.000 0.136 105 Y C -1.351 174.556 175.900 0.012 0.000 1.830 105 Y CA 0.855 58.965 58.100 0.017 0.000 0.957 105 Y CB -1.417 37.055 38.460 0.020 0.000 1.558 105 Y HN 0.532 nan 8.280 nan 0.000 0.345 106 S N 6.078 121.589 115.700 -0.316 0.000 2.204 106 S HA 0.217 4.687 4.470 0.000 0.000 0.178 106 S C -1.127 173.297 174.600 -0.293 0.000 1.493 106 S CA -0.175 57.846 58.200 -0.297 0.000 1.266 106 S CB 0.991 64.115 63.200 -0.126 0.000 1.232 106 S HN 0.546 nan 8.310 nan 0.000 0.406 107 P HA -0.138 nan 4.420 nan 0.000 0.217 107 P C 1.241 178.453 177.300 -0.146 0.000 1.151 107 P CA 1.181 64.121 63.100 -0.266 0.000 0.849 107 P CB 0.157 31.674 31.700 -0.305 0.000 0.787 108 V N 0.499 120.332 119.914 -0.136 0.000 2.391 108 V HA -0.127 3.993 4.120 0.000 0.000 0.237 108 V C 2.946 179.063 176.094 0.037 0.000 1.046 108 V CA 2.493 64.776 62.300 -0.029 0.000 1.053 108 V CB -2.071 29.748 31.823 -0.006 0.000 0.704 108 V HN 0.196 nan 8.190 nan 0.000 0.475 109 T N 1.028 115.598 114.554 0.027 0.000 2.760 109 T HA -0.301 4.049 4.350 0.000 0.000 0.269 109 T C 1.519 176.318 174.700 0.166 0.000 1.047 109 T CA 1.955 64.126 62.100 0.118 0.000 1.139 109 T CB -0.717 68.100 68.868 -0.084 0.000 0.855 109 T HN 0.805 nan 8.240 nan 0.000 0.471 110 E N 1.285 121.508 120.200 0.040 0.000 2.472 110 E HA -0.065 4.285 4.350 0.000 0.000 0.200 110 E C 1.694 178.276 176.600 -0.030 0.000 1.046 110 E CA 0.587 57.005 56.400 0.030 0.000 0.871 110 E CB -0.238 29.454 29.700 -0.013 0.000 0.806 110 E HN 0.538 nan 8.360 nan 0.000 0.533 111 K N -0.119 120.214 120.400 -0.112 0.000 2.353 111 K HA 0.125 4.445 4.320 0.000 0.000 0.195 111 K C 0.405 176.703 176.600 -0.504 0.000 1.031 111 K CA 0.073 56.176 56.287 -0.306 0.000 1.079 111 K CB 0.510 32.769 32.500 -0.402 0.000 0.857 111 K HN 0.212 nan 8.250 nan 0.000 0.535 112 H N 0.429 119.522 119.070 0.039 0.000 2.505 112 H HA 0.190 4.746 4.556 0.000 0.000 0.260 112 H C 1.129 176.357 175.328 -0.165 0.000 1.168 112 H CA -0.150 55.888 56.048 -0.016 0.000 0.945 112 H CB 0.349 30.129 29.762 0.030 0.000 1.800 112 H HN 0.038 nan 8.280 nan 0.000 0.586 113 L N -0.178 120.983 121.223 -0.103 0.000 2.046 113 L HA -0.142 4.198 4.340 0.000 0.000 0.208 113 L C 2.158 178.907 176.870 -0.202 0.000 1.077 113 L CA 1.461 56.153 54.840 -0.247 0.000 0.747 113 L CB -0.324 41.675 42.059 -0.099 0.000 0.896 113 L HN 0.177 nan 8.230 nan 0.000 0.432 114 T N -0.767 113.736 114.554 -0.085 0.000 2.851 114 T HA -0.106 4.244 4.350 0.000 0.000 0.262 114 T C 1.328 176.044 174.700 0.027 0.000 1.043 114 T CA 1.481 63.566 62.100 -0.025 0.000 1.140 114 T CB -0.165 68.698 68.868 -0.008 0.000 0.872 114 T HN 0.502 nan 8.240 nan 0.000 0.446 115 D N 0.248 120.661 120.400 0.021 0.000 2.366 115 D HA 0.319 4.959 4.640 0.000 0.000 0.205 115 D C 1.240 177.441 176.300 -0.165 0.000 1.022 115 D CA 0.622 54.641 54.000 0.031 0.000 0.868 115 D CB -0.403 40.433 40.800 0.061 0.000 0.953 115 D HN 0.483 nan 8.370 nan 0.000 0.514 116 G N 0.006 108.649 108.800 -0.261 0.000 2.725 116 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 116 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 116 G C -0.786 173.997 174.900 -0.195 0.000 1.357 116 G CA -0.152 44.682 45.100 -0.444 0.000 0.866 116 G HN 0.263 nan 8.290 nan 0.000 0.548 117 M N 0.206 119.733 119.600 -0.121 0.000 2.520 117 M HA 0.494 4.974 4.480 0.000 0.000 0.280 117 M C 0.423 176.673 176.300 -0.084 0.000 1.232 117 M CA -0.297 54.933 55.300 -0.117 0.000 0.892 117 M CB 2.724 35.306 32.600 -0.030 0.000 1.728 117 M HN 1.159 nan 8.290 nan 0.000 0.475 118 T N -1.358 113.145 114.554 -0.085 0.000 2.874 118 T HA 0.366 4.716 4.350 0.000 0.000 0.281 118 T C 1.033 175.715 174.700 -0.030 0.000 0.994 118 T CA -0.917 61.159 62.100 -0.041 0.000 1.015 118 T CB 1.068 69.923 68.868 -0.023 0.000 1.028 118 T HN 0.405 nan 8.240 nan 0.000 0.523 119 V N 1.348 121.257 119.914 -0.008 0.000 2.380 119 V HA -0.193 3.927 4.120 0.000 0.000 0.251 119 V C 2.974 179.060 176.094 -0.012 0.000 1.063 119 V CA 2.358 64.650 62.300 -0.013 0.000 1.055 119 V CB -1.074 30.756 31.823 0.012 0.000 0.657 119 V HN 0.969 nan 8.190 nan 0.000 0.455 120 R N 0.291 120.824 120.500 0.055 0.000 2.083 120 R HA -0.218 4.122 4.340 0.000 0.000 0.237 120 R C 2.227 178.561 176.300 0.057 0.000 1.137 120 R CA 2.190 58.389 56.100 0.165 0.000 0.951 120 R CB -0.266 30.140 30.300 0.178 0.000 0.851 120 R HN 0.613 nan 8.270 nan 0.000 0.434 121 E N 0.107 120.300 120.200 -0.013 0.000 2.150 121 E HA -0.154 4.196 4.350 0.000 0.000 0.193 121 E C 1.888 178.399 176.600 -0.149 0.000 0.985 121 E CA 0.686 57.045 56.400 -0.069 0.000 0.814 121 E CB 0.070 29.712 29.700 -0.097 0.000 0.752 121 E HN 0.204 nan 8.360 nan 0.000 0.466 122 L N 0.355 121.483 121.223 -0.159 0.000 2.056 122 L HA -0.158 4.182 4.340 0.000 0.000 0.207 122 L C 2.283 178.957 176.870 -0.326 0.000 1.078 122 L CA 1.278 55.999 54.840 -0.198 0.000 0.749 122 L CB -0.921 41.046 42.059 -0.153 0.000 0.901 122 L HN 0.287 nan 8.230 nan 0.000 0.433 123 c N -1.661 116.654 118.600 -0.475 0.000 2.440 123 c HA -0.121 4.449 4.570 0.000 0.000 0.278 123 c C 3.261 176.689 174.090 -1.105 0.000 1.295 123 c CA 1.132 56.948 56.329 -0.855 0.000 1.738 123 c CB -0.631 41.093 42.510 -1.309 0.000 1.987 123 c HN 0.626 nan 8.230 nan 0.000 0.492 124 S N 0.681 115.798 115.700 -0.972 0.000 2.356 124 S HA -0.121 4.349 4.470 0.000 0.000 0.223 124 S C 2.048 176.434 174.600 -0.358 0.000 1.032 124 S CA 1.742 59.531 58.200 -0.685 0.000 1.005 124 S CB -0.315 62.780 63.200 -0.176 0.000 0.867 124 S HN 0.605 nan 8.310 nan 0.000 0.449 125 A N 1.354 124.013 122.820 -0.269 0.000 1.902 125 A HA 0.232 4.552 4.320 0.000 0.000 0.217 125 A C 2.483 179.951 177.584 -0.193 0.000 1.181 125 A CA 1.867 53.797 52.037 -0.179 0.000 0.623 125 A CB -1.403 17.512 19.000 -0.142 0.000 0.818 125 A HN 0.785 nan 8.150 nan 0.000 0.443 126 A N -0.173 122.495 122.820 -0.254 0.000 1.877 126 A HA -0.045 4.275 4.320 0.000 0.000 0.216 126 A C 2.148 179.607 177.584 -0.210 0.000 1.186 126 A CA 1.588 53.487 52.037 -0.229 0.000 0.620 126 A CB -0.512 18.320 19.000 -0.279 0.000 0.822 126 A HN 0.492 nan 8.150 nan 0.000 0.443 127 I N -0.348 120.062 120.570 -0.266 0.000 2.339 127 I HA -0.148 4.022 4.170 0.000 0.000 0.245 127 I C 2.799 178.866 176.117 -0.084 0.000 1.096 127 I CA 1.747 62.942 61.300 -0.174 0.000 1.408 127 I CB -0.493 37.401 38.000 -0.175 0.000 1.092 127 I HN 0.526 nan 8.210 nan 0.000 0.423 128 T N -1.720 112.782 114.554 -0.086 0.000 2.985 128 T HA 0.014 4.364 4.350 0.000 0.000 0.266 128 T C 1.540 176.241 174.700 0.002 0.000 1.076 128 T CA 0.696 62.787 62.100 -0.015 0.000 1.135 128 T CB 0.177 69.053 68.868 0.013 0.000 0.890 128 T HN 0.060 nan 8.240 nan 0.000 0.480 129 M N 0.242 119.834 119.600 -0.013 0.000 2.306 129 M HA 0.426 4.906 4.480 0.000 0.000 0.292 129 M C 1.092 177.462 176.300 0.117 0.000 1.018 129 M CA 0.052 55.375 55.300 0.038 0.000 1.007 129 M CB -0.015 32.571 32.600 -0.023 0.000 1.510 129 M HN 0.379 nan 8.290 nan 0.000 0.537 130 S N 2.339 118.074 115.700 0.058 0.000 3.635 130 S HA -0.137 4.333 4.470 0.000 0.000 0.328 130 S C 0.153 174.827 174.600 0.122 0.000 1.135 130 S CA 0.469 58.736 58.200 0.112 0.000 0.942 130 S CB -1.276 62.050 63.200 0.210 0.000 0.930 130 S HN 0.653 nan 8.310 nan 0.000 0.512 131 D N 0.572 120.934 120.400 -0.062 0.000 2.472 131 D HA 0.074 4.714 4.640 0.000 0.000 0.248 131 D C 1.143 177.401 176.300 -0.069 0.000 1.174 131 D CA 0.488 54.384 54.000 -0.174 0.000 0.883 131 D CB 0.155 40.840 40.800 -0.191 0.000 1.149 131 D HN 0.642 nan 8.370 nan 0.000 0.488 132 N N 1.507 120.197 118.700 -0.017 0.000 2.171 132 N HA -0.110 4.630 4.740 0.000 0.000 0.184 132 N C 1.581 177.108 175.510 0.027 0.000 1.021 132 N CA 1.028 54.116 53.050 0.063 0.000 0.854 132 N CB 0.211 38.774 38.487 0.128 0.000 0.994 132 N HN 0.363 nan 8.380 nan 0.000 0.426 133 T N 0.472 115.001 114.554 -0.040 0.000 2.788 133 T HA -0.093 4.257 4.350 0.000 0.000 0.268 133 T C 2.037 176.660 174.700 -0.129 0.000 1.044 133 T CA 1.146 63.196 62.100 -0.083 0.000 1.139 133 T CB -0.361 68.414 68.868 -0.155 0.000 0.867 133 T HN 0.312 nan 8.240 nan 0.000 0.454 134 A N 1.607 124.335 122.820 -0.153 0.000 1.908 134 A HA 0.063 4.383 4.320 0.000 0.000 0.218 134 A C 2.665 180.184 177.584 -0.108 0.000 1.181 134 A CA 1.964 53.900 52.037 -0.168 0.000 0.627 134 A CB -1.175 17.721 19.000 -0.173 0.000 0.818 134 A HN 0.516 nan 8.150 nan 0.000 0.445 135 A N 0.149 122.932 122.820 -0.062 0.000 1.908 135 A HA -0.220 4.100 4.320 0.000 0.000 0.218 135 A C 1.972 179.610 177.584 0.090 0.000 1.181 135 A CA 1.896 53.928 52.037 -0.008 0.000 0.627 135 A CB -0.639 18.399 19.000 0.064 0.000 0.818 135 A HN 0.560 nan 8.150 nan 0.000 0.445 136 N N 0.177 118.963 118.700 0.143 0.000 2.106 136 N HA -0.082 4.658 4.740 0.000 0.000 0.188 136 N C 1.706 177.357 175.510 0.235 0.000 1.029 136 N CA 1.396 54.621 53.050 0.293 0.000 0.848 136 N CB -0.577 38.096 38.487 0.310 0.000 1.007 136 N HN 0.497 nan 8.380 nan 0.000 0.423 137 L N 0.764 122.025 121.223 0.063 0.000 2.043 137 L HA -0.157 4.183 4.340 0.000 0.000 0.212 137 L C 2.225 179.118 176.870 0.039 0.000 1.075 137 L CA 0.946 55.797 54.840 0.018 0.000 0.752 137 L CB -0.446 41.539 42.059 -0.123 0.000 0.891 137 L HN 0.144 nan 8.230 nan 0.000 0.432 138 L N -0.931 120.292 121.223 0.000 0.000 2.141 138 L HA -0.203 4.137 4.340 0.000 0.000 0.209 138 L C 2.473 179.343 176.870 -0.000 0.000 1.094 138 L CA 0.892 55.719 54.840 -0.022 0.000 0.763 138 L CB -0.303 41.709 42.059 -0.078 0.000 0.908 138 L HN 0.265 nan 8.230 nan 0.000 0.437 139 L N -0.766 120.469 121.223 0.021 0.000 2.083 139 L HA -0.197 4.143 4.340 0.000 0.000 0.209 139 L C 2.593 179.477 176.870 0.023 0.000 1.083 139 L CA 1.392 56.185 54.840 -0.079 0.000 0.752 139 L CB -0.568 41.288 42.059 -0.338 0.000 0.899 139 L HN 0.256 nan 8.230 nan 0.000 0.433 140 T N -1.386 113.305 114.554 0.228 0.000 2.788 140 T HA -0.198 4.152 4.350 0.000 0.000 0.268 140 T C 1.899 176.680 174.700 0.135 0.000 1.044 140 T CA 1.890 64.158 62.100 0.279 0.000 1.139 140 T CB -0.399 68.620 68.868 0.251 0.000 0.867 140 T HN 0.579 nan 8.240 nan 0.000 0.454 141 T N 1.631 116.233 114.554 0.079 0.000 2.833 141 T HA -0.052 4.298 4.350 0.000 0.000 0.269 141 T C 1.981 176.697 174.700 0.027 0.000 1.054 141 T CA 1.232 63.359 62.100 0.045 0.000 1.135 141 T CB -0.753 68.128 68.868 0.020 0.000 0.869 141 T HN 0.680 nan 8.240 nan 0.000 0.466 142 I N -2.474 118.101 120.570 0.009 0.000 3.728 142 I HA 0.585 4.755 4.170 0.000 0.000 0.307 142 I C 1.586 177.710 176.117 0.013 0.000 1.276 142 I CA 0.221 61.515 61.300 -0.010 0.000 1.285 142 I CB -0.231 37.737 38.000 -0.053 0.000 1.038 142 I HN 0.411 nan 8.210 nan 0.000 0.445 143 G N 0.830 109.654 108.800 0.041 0.000 2.143 143 G HA2 0.150 4.110 3.960 0.000 0.000 0.175 143 G HA3 0.150 4.110 3.960 0.000 0.000 0.175 143 G C 0.586 175.520 174.900 0.057 0.000 1.004 143 G CA -0.266 44.874 45.100 0.066 0.000 0.671 143 G HN 1.456 nan 8.290 nan 0.000 0.512 144 G N -1.015 107.768 108.800 -0.028 0.000 2.756 144 G HA2 0.172 4.132 3.960 0.000 0.000 0.678 144 G HA3 0.172 4.132 3.960 0.000 0.000 0.678 144 G C -0.878 173.824 174.900 -0.330 0.000 1.349 144 G CA 0.140 45.074 45.100 -0.277 0.000 0.847 144 G HN 0.547 nan 8.290 nan 0.000 0.548 145 P HA -0.167 nan 4.420 nan 0.000 0.218 145 P C 1.941 179.146 177.300 -0.157 0.000 1.154 145 P CA 2.309 65.192 63.100 -0.362 0.000 0.872 145 P CB -0.062 31.383 31.700 -0.426 0.000 0.790 146 K N -0.627 119.715 120.400 -0.097 0.000 2.032 146 K HA -0.181 4.139 4.320 0.000 0.000 0.209 146 K C 1.992 178.588 176.600 -0.007 0.000 1.048 146 K CA 1.236 57.502 56.287 -0.035 0.000 0.927 146 K CB -0.492 32.004 32.500 -0.006 0.000 0.712 146 K HN 0.155 nan 8.250 nan 0.000 0.441 147 E N 0.991 121.187 120.200 -0.005 0.000 2.153 147 E HA -0.164 4.186 4.350 0.000 0.000 0.194 147 E C 2.008 178.652 176.600 0.075 0.000 0.988 147 E CA 0.719 57.139 56.400 0.033 0.000 0.811 147 E CB -0.246 29.466 29.700 0.020 0.000 0.746 147 E HN 0.156 nan 8.360 nan 0.000 0.466 148 L N 1.015 122.261 121.223 0.038 0.000 2.056 148 L HA -0.095 4.245 4.340 0.000 0.000 0.207 148 L C 2.063 179.033 176.870 0.165 0.000 1.078 148 L CA 1.858 56.764 54.840 0.111 0.000 0.749 148 L CB -0.933 41.162 42.059 0.060 0.000 0.901 148 L HN 0.000 nan 8.230 nan 0.000 0.433 149 T N -0.016 114.586 114.554 0.080 0.000 2.746 149 T HA -0.118 4.232 4.350 0.000 0.000 0.267 149 T C 1.925 176.693 174.700 0.112 0.000 1.039 149 T CA 1.261 63.408 62.100 0.077 0.000 1.142 149 T CB -0.499 68.382 68.868 0.022 0.000 0.866 149 T HN 0.523 nan 8.240 nan 0.000 0.444 150 A N 1.322 124.206 122.820 0.106 0.000 1.877 150 A HA -0.059 4.261 4.320 0.000 0.000 0.216 150 A C 2.000 179.693 177.584 0.182 0.000 1.186 150 A CA 1.482 53.592 52.037 0.122 0.000 0.620 150 A CB -1.018 18.039 19.000 0.094 0.000 0.822 150 A HN 0.480 nan 8.150 nan 0.000 0.443 151 F N 0.618 120.602 119.950 0.057 0.000 2.095 151 F HA -0.191 4.336 4.527 0.000 0.000 0.298 151 F C 1.835 177.666 175.800 0.052 0.000 1.104 151 F CA 1.539 59.569 58.000 0.050 0.000 1.232 151 F CB -0.302 38.719 39.000 0.036 0.000 0.987 151 F HN 0.116 nan 8.300 nan 0.000 0.475 152 L N 0.100 121.265 121.223 -0.096 0.000 2.046 152 L HA -0.238 4.102 4.340 0.000 0.000 0.208 152 L C 2.504 179.259 176.870 -0.192 0.000 1.077 152 L CA 2.198 56.911 54.840 -0.212 0.000 0.747 152 L CB -2.044 40.007 42.059 -0.013 0.000 0.896 152 L HN 0.319 nan 8.230 nan 0.000 0.432 153 H N 0.401 119.400 119.070 -0.118 0.000 2.319 153 H HA -0.114 4.442 4.556 0.000 0.000 0.299 153 H C 1.992 177.260 175.328 -0.100 0.000 1.092 153 H CA 1.888 57.901 56.048 -0.058 0.000 1.302 153 H CB 0.214 30.018 29.762 0.070 0.000 1.373 153 H HN 0.285 nan 8.280 nan 0.000 0.497 154 N N 0.239 118.927 118.700 -0.021 0.000 2.381 154 N HA -0.106 4.634 4.740 0.000 0.000 0.182 154 N C 1.549 176.948 175.510 -0.184 0.000 1.025 154 N CA 1.456 54.471 53.050 -0.060 0.000 0.888 154 N CB -0.124 38.369 38.487 0.009 0.000 0.965 154 N HN 0.665 nan 8.380 nan 0.000 0.438 155 M N -3.371 116.036 119.600 -0.322 0.000 2.428 155 M HA 0.411 4.891 4.480 0.000 0.000 0.239 155 M C 0.986 177.109 176.300 -0.295 0.000 1.121 155 M CA 0.590 55.701 55.300 -0.315 0.000 1.019 155 M CB 0.858 33.191 32.600 -0.445 0.000 1.485 155 M HN -0.038 nan 8.290 nan 0.000 0.484 156 G N 0.144 108.701 108.800 -0.405 0.000 2.211 156 G HA2 -0.203 3.757 3.960 0.000 0.000 0.201 156 G HA3 -0.203 3.757 3.960 0.000 0.000 0.201 156 G C -0.513 173.997 174.900 -0.650 0.000 0.997 156 G CA -0.007 44.792 45.100 -0.503 0.000 0.652 156 G HN 0.512 nan 8.290 nan 0.000 0.500 157 D N 0.868 120.957 120.400 -0.517 0.000 2.468 157 D HA 0.364 5.004 4.640 0.000 0.000 0.218 157 D C 0.930 177.049 176.300 -0.301 0.000 1.155 157 D CA -0.476 53.321 54.000 -0.337 0.000 0.924 157 D CB -0.051 40.647 40.800 -0.169 0.000 1.029 157 D HN 0.387 nan 8.370 nan 0.000 0.515 158 H N 2.167 121.197 119.070 -0.065 0.000 2.533 158 H HA 0.092 4.648 4.556 0.000 0.000 0.271 158 H C 1.404 176.762 175.328 0.050 0.000 1.000 158 H CA 0.108 56.166 56.048 0.017 0.000 1.149 158 H CB 0.740 30.487 29.762 -0.025 0.000 1.375 158 H HN 0.254 nan 8.280 nan 0.000 0.582 159 V N 0.091 120.059 119.914 0.091 0.000 2.599 159 V HA -0.031 4.089 4.120 0.000 0.000 0.237 159 V C 1.032 177.155 176.094 0.049 0.000 1.081 159 V CA 0.673 63.013 62.300 0.066 0.000 1.107 159 V CB -0.101 31.748 31.823 0.044 0.000 0.808 159 V HN 0.216 nan 8.190 nan 0.000 0.486 160 T N 3.867 118.443 114.554 0.038 0.000 2.946 160 T HA 0.337 4.687 4.350 0.000 0.000 0.311 160 T C -0.051 174.672 174.700 0.039 0.000 1.063 160 T CA 0.304 62.426 62.100 0.037 0.000 1.139 160 T CB 0.013 68.910 68.868 0.048 0.000 0.994 160 T HN 0.648 nan 8.240 nan 0.000 0.547 161 R N 1.136 121.647 120.500 0.018 0.000 2.604 161 R HA 0.698 5.038 4.340 0.000 0.000 0.270 161 R C -2.143 174.131 176.300 -0.043 0.000 1.052 161 R CA -1.111 54.990 56.100 0.000 0.000 0.902 161 R CB 0.949 31.246 30.300 -0.004 0.000 1.233 161 R HN 0.435 nan 8.270 nan 0.000 0.455 162 L N 1.763 122.944 121.223 -0.070 0.000 2.362 162 L HA 0.494 4.834 4.340 0.000 0.000 0.275 162 L C -0.953 175.822 176.870 -0.158 0.000 0.998 162 L CA 0.110 54.852 54.840 -0.164 0.000 0.820 162 L CB 2.178 44.102 42.059 -0.225 0.000 1.270 162 L HN 0.872 nan 8.230 nan 0.000 0.415 163 D N 1.945 122.245 120.400 -0.166 0.000 2.457 163 D HA 0.250 4.890 4.640 0.000 0.000 0.254 163 D C -0.033 176.201 176.300 -0.110 0.000 1.097 163 D CA 0.136 54.069 54.000 -0.113 0.000 0.870 163 D CB 0.543 41.306 40.800 -0.063 0.000 1.253 163 D HN 0.367 nan 8.370 nan 0.000 0.500 164 R N -0.582 119.830 120.500 -0.148 0.000 2.939 164 R HA 0.566 4.906 4.340 0.000 0.000 0.254 164 R C -1.044 175.155 176.300 -0.169 0.000 1.123 164 R CA -0.907 55.164 56.100 -0.048 0.000 1.020 164 R CB 1.253 31.568 30.300 0.024 0.000 1.206 164 R HN -0.067 nan 8.270 nan 0.000 0.491 165 W N 0.261 121.511 121.300 -0.084 0.000 2.365 165 W HA 0.315 4.975 4.660 0.000 0.000 0.410 165 W C 0.314 176.807 176.519 -0.044 0.000 1.634 165 W CA -0.477 56.831 57.345 -0.061 0.000 1.761 165 W CB 0.295 29.743 29.460 -0.020 0.000 1.485 165 W HN 0.135 nan 8.180 nan 0.000 0.706 166 E N 2.117 122.483 120.200 0.276 0.000 2.313 166 E HA 0.092 4.442 4.350 0.000 0.000 0.276 166 E C -1.508 175.189 176.600 0.162 0.000 1.031 166 E CA -1.338 55.175 56.400 0.189 0.000 0.857 166 E CB 1.086 30.909 29.700 0.206 0.000 1.040 166 E HN 0.129 nan 8.360 nan 0.000 0.408 167 P HA 0.086 nan 4.420 nan 0.000 0.252 167 P C 0.344 177.687 177.300 0.073 0.000 1.218 167 P CA 0.282 63.441 63.100 0.098 0.000 0.807 167 P CB 0.666 32.417 31.700 0.084 0.000 1.072 168 E N 1.272 121.515 120.200 0.071 0.000 2.233 168 E HA -0.179 4.171 4.350 0.000 0.000 0.199 168 E C 1.811 178.424 176.600 0.022 0.000 1.004 168 E CA 1.192 57.622 56.400 0.049 0.000 0.819 168 E CB -1.296 28.440 29.700 0.060 0.000 0.738 168 E HN 0.337 nan 8.360 nan 0.000 0.478 169 L N -1.241 119.982 121.223 0.000 0.000 2.549 169 L HA 0.008 4.348 4.340 0.000 0.000 0.229 169 L C 0.677 177.529 176.870 -0.030 0.000 1.158 169 L CA 1.443 56.244 54.840 -0.065 0.000 0.842 169 L CB -0.369 41.568 42.059 -0.204 0.000 0.952 169 L HN -0.112 nan 8.230 nan 0.000 0.452 170 N N -0.356 118.352 118.700 0.014 0.000 2.235 170 N HA 0.040 4.780 4.740 0.000 0.000 0.209 170 N C 1.294 176.821 175.510 0.029 0.000 1.122 170 N CA 0.041 53.112 53.050 0.034 0.000 0.845 170 N CB 0.039 38.561 38.487 0.059 0.000 1.004 170 N HN 0.441 nan 8.380 nan 0.000 0.499 171 E N 1.176 121.387 120.200 0.017 0.000 2.049 171 E HA -0.176 4.174 4.350 0.000 0.000 0.198 171 E C 0.518 177.128 176.600 0.015 0.000 1.007 171 E CA 1.237 57.647 56.400 0.016 0.000 0.809 171 E CB -0.094 29.611 29.700 0.009 0.000 0.749 171 E HN 0.345 nan 8.360 nan 0.000 0.450 172 A N 0.425 123.250 122.820 0.010 0.000 2.846 172 A HA -0.207 4.113 4.320 0.000 0.000 0.287 172 A C 0.234 177.820 177.584 0.004 0.000 1.469 172 A CA 0.348 52.391 52.037 0.011 0.000 0.757 172 A CB -2.514 16.505 19.000 0.032 0.000 1.033 172 A HN 0.285 nan 8.150 nan 0.000 0.516 173 I N 0.692 121.259 120.570 -0.005 0.000 2.505 173 I HA 0.138 4.308 4.170 0.000 0.000 0.287 173 I C -1.675 174.430 176.117 -0.019 0.000 1.104 173 I CA -1.680 59.615 61.300 -0.008 0.000 1.387 173 I CB 0.558 38.552 38.000 -0.009 0.000 1.404 173 I HN 0.158 nan 8.210 nan 0.000 0.528 174 P HA -0.093 nan 4.420 nan 0.000 0.259 174 P C 0.098 177.372 177.300 -0.044 0.000 1.163 174 P CA 0.681 63.761 63.100 -0.033 0.000 0.760 174 P CB 0.193 31.879 31.700 -0.023 0.000 0.762 175 N N -0.619 118.041 118.700 -0.067 0.000 2.955 175 N HA -0.196 4.544 4.740 0.000 0.000 0.230 175 N C 0.040 175.514 175.510 -0.060 0.000 0.891 175 N CA 1.189 54.197 53.050 -0.070 0.000 1.002 175 N CB -1.518 36.937 38.487 -0.054 0.000 1.063 175 N HN 0.528 nan 8.380 nan 0.000 0.601 176 D N 1.856 122.225 120.400 -0.051 0.000 2.371 176 D HA 0.108 4.748 4.640 0.000 0.000 0.256 176 D C 0.894 177.163 176.300 -0.052 0.000 1.193 176 D CA 0.369 54.343 54.000 -0.042 0.000 0.881 176 D CB 0.519 41.300 40.800 -0.032 0.000 1.143 176 D HN 0.164 nan 8.370 nan 0.000 0.473 177 E N 2.752 122.923 120.200 -0.048 0.000 2.489 177 E HA 0.027 4.377 4.350 0.000 0.000 0.193 177 E C 0.257 176.829 176.600 -0.046 0.000 1.057 177 E CA -0.017 56.352 56.400 -0.051 0.000 0.866 177 E CB 0.379 30.053 29.700 -0.044 0.000 0.916 177 E HN 0.316 nan 8.360 nan 0.000 0.500 178 R N 1.828 122.302 120.500 -0.044 0.000 2.543 178 R HA 0.005 4.345 4.340 0.000 0.000 0.277 178 R C -0.153 176.110 176.300 -0.062 0.000 1.074 178 R CA 0.002 56.073 56.100 -0.048 0.000 1.076 178 R CB 0.333 30.609 30.300 -0.041 0.000 0.993 178 R HN 0.063 nan 8.270 nan 0.000 0.459 179 D N 0.516 120.867 120.400 -0.081 0.000 2.723 179 D HA -0.159 4.481 4.640 0.000 0.000 0.236 179 D C -0.189 176.065 176.300 -0.076 0.000 1.138 179 D CA 1.661 55.596 54.000 -0.107 0.000 0.676 179 D CB -1.112 39.607 40.800 -0.135 0.000 1.069 179 D HN 0.737 nan 8.370 nan 0.000 0.430 180 T N -4.045 110.472 114.554 -0.061 0.000 2.926 180 T HA 0.762 5.112 4.350 0.000 0.000 0.289 180 T C 0.054 174.726 174.700 -0.047 0.000 1.054 180 T CA -0.415 61.647 62.100 -0.065 0.000 1.015 180 T CB 3.547 72.374 68.868 -0.067 0.000 1.167 180 T HN 0.061 nan 8.240 nan 0.000 0.526 181 T N -0.917 113.596 114.554 -0.068 0.000 2.647 181 T HA 0.644 4.994 4.350 0.000 0.000 0.295 181 T C -1.363 173.346 174.700 0.015 0.000 1.126 181 T CA -0.435 61.652 62.100 -0.021 0.000 1.040 181 T CB 1.680 70.550 68.868 0.003 0.000 1.472 181 T HN 0.853 nan 8.240 nan 0.000 0.500 182 T N 2.104 116.703 114.554 0.075 0.000 2.876 182 T HA 0.507 4.857 4.350 0.000 0.000 0.289 182 T C -1.970 172.841 174.700 0.185 0.000 1.014 182 T CA -1.358 60.829 62.100 0.144 0.000 0.986 182 T CB 1.793 70.721 68.868 0.099 0.000 1.021 182 T HN 0.302 nan 8.240 nan 0.000 0.458 183 P HA -0.139 nan 4.420 nan 0.000 0.216 183 P C 1.235 178.597 177.300 0.103 0.000 1.157 183 P CA 1.212 64.427 63.100 0.191 0.000 0.880 183 P CB 0.167 31.943 31.700 0.127 0.000 0.791 184 A N -0.483 122.387 122.820 0.084 0.000 1.898 184 A HA -0.071 4.249 4.320 0.000 0.000 0.216 184 A C 2.300 179.910 177.584 0.042 0.000 1.181 184 A CA 2.014 54.079 52.037 0.047 0.000 0.620 184 A CB -1.558 17.468 19.000 0.042 0.000 0.819 184 A HN 0.194 nan 8.150 nan 0.000 0.442 185 A N -0.924 121.929 122.820 0.056 0.000 1.873 185 A HA -0.073 4.247 4.320 0.000 0.000 0.215 185 A C 2.178 179.791 177.584 0.049 0.000 1.186 185 A CA 2.206 54.266 52.037 0.038 0.000 0.616 185 A CB -0.507 18.517 19.000 0.040 0.000 0.823 185 A HN 0.549 nan 8.150 nan 0.000 0.442 186 M N 0.463 120.119 119.600 0.093 0.000 2.117 186 M HA -0.025 4.455 4.480 0.000 0.000 0.262 186 M C 2.090 178.433 176.300 0.072 0.000 1.065 186 M CA 1.680 57.049 55.300 0.116 0.000 1.114 186 M CB -0.756 31.980 32.600 0.227 0.000 1.361 186 M HN 0.370 nan 8.290 nan 0.000 0.408 187 A N -0.675 122.174 122.820 0.048 0.000 1.858 187 A HA -0.172 4.148 4.320 0.000 0.000 0.216 187 A C 2.293 179.883 177.584 0.011 0.000 1.190 187 A CA 2.663 54.708 52.037 0.013 0.000 0.617 187 A CB -1.711 17.280 19.000 -0.014 0.000 0.827 187 A HN 0.690 nan 8.150 nan 0.000 0.443 188 T N -3.420 111.138 114.554 0.006 0.000 2.788 188 T HA -0.128 4.222 4.350 0.000 0.000 0.268 188 T C 1.785 176.480 174.700 -0.008 0.000 1.044 188 T CA 2.117 64.213 62.100 -0.006 0.000 1.139 188 T CB -0.949 67.909 68.868 -0.016 0.000 0.867 188 T HN 0.301 nan 8.240 nan 0.000 0.454 189 T N 1.954 116.508 114.554 -0.001 0.000 2.777 189 T HA 0.087 4.437 4.350 0.000 0.000 0.266 189 T C 1.761 176.477 174.700 0.027 0.000 1.040 189 T CA 1.100 63.199 62.100 -0.002 0.000 1.141 189 T CB -0.490 68.382 68.868 0.007 0.000 0.868 189 T HN 0.236 nan 8.240 nan 0.000 0.444 190 L N 1.582 122.830 121.223 0.042 0.000 2.046 190 L HA 0.025 4.365 4.340 0.000 0.000 0.208 190 L C 2.482 179.379 176.870 0.045 0.000 1.077 190 L CA 1.786 56.659 54.840 0.055 0.000 0.747 190 L CB -0.563 41.529 42.059 0.054 0.000 0.896 190 L HN 0.082 nan 8.230 nan 0.000 0.432 191 R N -0.378 120.139 120.500 0.028 0.000 2.081 191 R HA -0.185 4.155 4.340 0.000 0.000 0.235 191 R C 2.247 178.557 176.300 0.016 0.000 1.131 191 R CA 1.776 57.888 56.100 0.020 0.000 0.960 191 R CB -0.169 30.136 30.300 0.008 0.000 0.856 191 R HN 0.351 nan 8.270 nan 0.000 0.436 192 K N -0.072 120.332 120.400 0.007 0.000 2.211 192 K HA -0.108 4.212 4.320 0.000 0.000 0.203 192 K C 1.840 178.453 176.600 0.022 0.000 1.050 192 K CA 0.723 57.010 56.287 0.000 0.000 0.945 192 K CB 0.006 32.490 32.500 -0.026 0.000 0.732 192 K HN 0.122 nan 8.250 nan 0.000 0.451 193 L N 0.446 121.695 121.223 0.044 0.000 2.179 193 L HA -0.026 4.314 4.340 0.000 0.000 0.208 193 L C 1.714 178.622 176.870 0.065 0.000 1.096 193 L CA 1.437 56.324 54.840 0.078 0.000 0.779 193 L CB -0.024 42.100 42.059 0.108 0.000 0.922 193 L HN 0.117 nan 8.230 nan 0.000 0.443 194 L N -2.086 119.167 121.223 0.050 0.000 2.463 194 L HA 0.067 4.407 4.340 0.000 0.000 0.219 194 L C 1.744 178.625 176.870 0.017 0.000 1.088 194 L CA 1.109 55.973 54.840 0.040 0.000 0.849 194 L CB -0.307 41.782 42.059 0.049 0.000 1.012 194 L HN 0.375 nan 8.230 nan 0.000 0.468 195 T N -4.778 109.783 114.554 0.012 0.000 2.966 195 T HA 0.219 4.569 4.350 0.000 0.000 0.254 195 T C 1.117 175.816 174.700 -0.002 0.000 0.961 195 T CA 0.399 62.499 62.100 -0.001 0.000 0.915 195 T CB 0.114 68.978 68.868 -0.006 0.000 1.186 195 T HN 0.114 nan 8.240 nan 0.000 0.505 196 G N 1.077 109.879 108.800 0.003 0.000 2.447 196 G HA2 0.365 4.325 3.960 0.000 0.000 0.269 196 G HA3 0.365 4.325 3.960 0.000 0.000 0.269 196 G C 0.351 175.254 174.900 0.004 0.000 1.455 196 G CA -0.271 44.829 45.100 0.000 0.000 1.061 196 G HN 0.264 nan 8.290 nan 0.000 0.545 197 E N -0.565 119.638 120.200 0.004 0.000 2.501 197 E HA 0.067 4.417 4.350 0.000 0.000 0.200 197 E C 2.064 178.676 176.600 0.020 0.000 1.016 197 E CA -0.532 55.873 56.400 0.009 0.000 0.921 197 E CB 0.548 30.250 29.700 0.004 0.000 1.034 197 E HN 0.259 nan 8.360 nan 0.000 0.468 198 L N 0.338 121.576 121.223 0.025 0.000 2.012 198 L HA -0.076 4.264 4.340 0.000 0.000 0.210 198 L C 0.683 177.597 176.870 0.074 0.000 1.073 198 L CA 1.729 56.596 54.840 0.045 0.000 0.748 198 L CB -0.069 42.016 42.059 0.043 0.000 0.891 198 L HN 0.011 nan 8.230 nan 0.000 0.431 199 L N -1.065 120.197 121.223 0.065 0.000 2.322 199 L HA 0.361 4.701 4.340 0.000 0.000 0.269 199 L C 0.499 177.388 176.870 0.031 0.000 1.012 199 L CA -0.655 54.222 54.840 0.061 0.000 0.815 199 L CB 1.513 43.611 42.059 0.065 0.000 1.295 199 L HN 0.113 nan 8.230 nan 0.000 0.438 200 T N -1.686 112.880 114.554 0.021 0.000 2.766 200 T HA 0.047 4.397 4.350 0.000 0.000 0.295 200 T C 1.188 175.885 174.700 -0.005 0.000 1.024 200 T CA -0.652 61.451 62.100 0.006 0.000 1.018 200 T CB 0.879 69.748 68.868 0.002 0.000 1.002 200 T HN 0.478 nan 8.240 nan 0.000 0.532 201 L N 0.944 122.160 121.223 -0.013 0.000 2.012 201 L HA -0.086 4.254 4.340 0.000 0.000 0.210 201 L C 2.715 179.564 176.870 -0.036 0.000 1.073 201 L CA 2.720 57.546 54.840 -0.022 0.000 0.748 201 L CB -1.941 40.104 42.059 -0.023 0.000 0.891 201 L HN 0.980 nan 8.230 nan 0.000 0.431 202 A N -1.189 121.608 122.820 -0.038 0.000 1.898 202 A HA -0.162 4.158 4.320 0.000 0.000 0.216 202 A C 2.413 179.949 177.584 -0.081 0.000 1.181 202 A CA 1.842 53.844 52.037 -0.059 0.000 0.620 202 A CB -0.633 18.337 19.000 -0.051 0.000 0.819 202 A HN 0.545 nan 8.150 nan 0.000 0.442 203 S N -1.057 114.610 115.700 -0.055 0.000 2.368 203 S HA -0.103 4.367 4.470 0.000 0.000 0.224 203 S C 2.082 176.650 174.600 -0.055 0.000 1.029 203 S CA 1.113 59.279 58.200 -0.056 0.000 0.988 203 S CB -0.291 62.906 63.200 -0.007 0.000 0.838 203 S HN 0.613 nan 8.310 nan 0.000 0.462 204 R N 0.911 121.394 120.500 -0.028 0.000 2.083 204 R HA -0.174 4.166 4.340 0.000 0.000 0.237 204 R C 2.509 178.786 176.300 -0.039 0.000 1.137 204 R CA 1.706 57.799 56.100 -0.013 0.000 0.951 204 R CB -0.256 30.039 30.300 -0.008 0.000 0.851 204 R HN 0.246 nan 8.270 nan 0.000 0.434 205 Q N 0.321 120.080 119.800 -0.068 0.000 2.079 205 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 205 Q C 1.915 177.818 176.000 -0.161 0.000 0.974 205 Q CA 1.971 57.722 55.803 -0.087 0.000 0.840 205 Q CB -0.151 28.536 28.738 -0.085 0.000 0.898 205 Q HN 0.250 nan 8.270 nan 0.000 0.430 206 Q N -0.475 119.168 119.800 -0.262 0.000 2.124 206 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 206 Q C 1.808 177.447 176.000 -0.601 0.000 0.977 206 Q CA 1.473 56.942 55.803 -0.556 0.000 0.850 206 Q CB -0.518 27.807 28.738 -0.689 0.000 0.901 206 Q HN 0.463 nan 8.270 nan 0.000 0.429 207 L N -0.093 120.996 121.223 -0.223 0.000 2.017 207 L HA -0.061 4.279 4.340 0.000 0.000 0.208 207 L C 2.211 179.148 176.870 0.113 0.000 1.073 207 L CA 1.761 56.651 54.840 0.084 0.000 0.745 207 L CB -0.631 41.504 42.059 0.127 0.000 0.894 207 L HN 0.482 nan 8.230 nan 0.000 0.432 208 I N -0.986 119.617 120.570 0.054 0.000 2.546 208 I HA -0.234 3.936 4.170 0.000 0.000 0.255 208 I C 1.617 177.803 176.117 0.115 0.000 1.163 208 I CA 1.098 62.470 61.300 0.119 0.000 1.457 208 I CB -0.196 37.887 38.000 0.139 0.000 1.092 208 I HN 0.324 nan 8.210 nan 0.000 0.434 209 D N 0.136 120.538 120.400 0.004 0.000 2.144 209 D HA -0.185 4.455 4.640 0.000 0.000 0.200 209 D C 1.856 178.191 176.300 0.057 0.000 0.978 209 D CA 0.981 54.970 54.000 -0.018 0.000 0.833 209 D CB -0.205 40.505 40.800 -0.151 0.000 0.961 209 D HN 0.432 nan 8.370 nan 0.000 0.470 210 W N 0.937 122.246 121.300 0.015 0.000 2.379 210 W HA 0.025 4.685 4.660 0.000 0.000 0.307 210 W C 2.338 178.851 176.519 -0.011 0.000 1.200 210 W CA 0.432 57.775 57.345 -0.004 0.000 1.297 210 W CB -0.903 28.550 29.460 -0.010 0.000 1.140 210 W HN 0.053 nan 8.180 nan 0.000 0.507 211 M N -0.191 119.550 119.600 0.235 0.000 2.117 211 M HA -0.206 4.274 4.480 0.000 0.000 0.262 211 M C 1.981 178.306 176.300 0.043 0.000 1.065 211 M CA 1.867 57.239 55.300 0.120 0.000 1.114 211 M CB -0.784 31.885 32.600 0.115 0.000 1.361 211 M HN -0.024 nan 8.290 nan 0.000 0.408 212 E N 0.679 120.887 120.200 0.012 0.000 2.204 212 E HA -0.164 4.186 4.350 0.000 0.000 0.195 212 E C 1.404 177.962 176.600 -0.071 0.000 0.990 212 E CA 1.199 57.523 56.400 -0.126 0.000 0.821 212 E CB 0.070 29.662 29.700 -0.181 0.000 0.750 212 E HN 0.489 nan 8.360 nan 0.000 0.477 213 A N 1.121 123.950 122.820 0.016 0.000 2.302 213 A HA 0.012 4.332 4.320 0.000 0.000 0.219 213 A C 0.259 177.861 177.584 0.030 0.000 1.243 213 A CA -0.066 51.990 52.037 0.030 0.000 0.856 213 A CB -0.122 18.928 19.000 0.084 0.000 0.893 213 A HN 0.221 nan 8.150 nan 0.000 0.491 214 D N 0.693 121.102 120.400 0.016 0.000 2.531 214 D HA -0.002 4.638 4.640 0.000 0.000 0.239 214 D C 0.766 177.069 176.300 0.006 0.000 1.144 214 D CA 0.527 54.534 54.000 0.012 0.000 0.869 214 D CB 0.729 41.530 40.800 0.001 0.000 1.160 214 D HN 0.108 nan 8.370 nan 0.000 0.484 215 K N 2.744 123.154 120.400 0.017 0.000 2.358 215 K HA 0.075 4.395 4.320 0.000 0.000 0.200 215 K C 0.783 177.396 176.600 0.022 0.000 1.030 215 K CA 0.179 56.477 56.287 0.019 0.000 1.097 215 K CB 0.655 33.172 32.500 0.029 0.000 0.862 215 K HN 0.414 nan 8.250 nan 0.000 0.534 216 V N -2.525 117.402 119.914 0.023 0.000 2.915 216 V HA 0.566 4.686 4.120 0.000 0.000 0.364 216 V C 0.508 176.601 176.094 -0.002 0.000 1.354 216 V CA -0.265 62.045 62.300 0.017 0.000 1.213 216 V CB 0.411 32.257 31.823 0.037 0.000 1.268 216 V HN 0.004 nan 8.190 nan 0.000 0.557 217 A N -0.116 122.700 122.820 -0.007 0.000 2.594 217 A HA 0.707 5.027 4.320 0.000 0.000 0.292 217 A C 1.653 179.226 177.584 -0.019 0.000 1.026 217 A CA 0.476 52.505 52.037 -0.014 0.000 0.983 217 A CB 0.045 19.037 19.000 -0.014 0.000 1.233 217 A HN 0.690 nan 8.150 nan 0.000 0.519 218 G N 2.059 110.848 108.800 -0.017 0.000 2.459 218 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 218 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 218 G C -0.004 174.881 174.900 -0.024 0.000 1.183 218 G CA 1.507 46.594 45.100 -0.021 0.000 0.776 218 G HN 0.495 nan 8.290 nan 0.000 0.552 219 P HA 0.136 nan 4.420 nan 0.000 0.249 219 P C 0.918 178.204 177.300 -0.023 0.000 1.241 219 P CA 0.310 63.397 63.100 -0.023 0.000 0.781 219 P CB 0.106 31.795 31.700 -0.019 0.000 1.088 220 L N -1.099 120.110 121.223 -0.023 0.000 2.630 220 L HA 0.220 4.560 4.340 0.000 0.000 0.170 220 L C 2.510 179.365 176.870 -0.025 0.000 1.724 220 L CA -0.637 54.191 54.840 -0.021 0.000 3.098 220 L CB -1.069 40.979 42.059 -0.019 0.000 2.970 220 L HN -0.250 nan 8.230 nan 0.000 0.834 221 L N -0.203 121.008 121.223 -0.019 0.000 2.127 221 L HA -0.171 4.169 4.340 0.000 0.000 0.211 221 L C 2.781 179.625 176.870 -0.044 0.000 1.089 221 L CA 1.290 56.118 54.840 -0.020 0.000 0.757 221 L CB -0.558 41.502 42.059 0.003 0.000 0.899 221 L HN 0.419 nan 8.230 nan 0.000 0.434 222 R N 0.052 120.527 120.500 -0.042 0.000 2.096 222 R HA -0.141 4.199 4.340 0.000 0.000 0.235 222 R C 2.487 178.748 176.300 -0.065 0.000 1.127 222 R CA 1.614 57.682 56.100 -0.054 0.000 0.968 222 R CB -0.380 29.893 30.300 -0.045 0.000 0.861 222 R HN 0.456 nan 8.270 nan 0.000 0.440 223 S N -0.480 115.186 115.700 -0.056 0.000 2.555 223 S HA 0.038 4.508 4.470 0.000 0.000 0.230 223 S C 1.572 176.125 174.600 -0.078 0.000 0.978 223 S CA 0.759 58.923 58.200 -0.058 0.000 0.934 223 S CB 0.441 63.615 63.200 -0.044 0.000 0.766 223 S HN 0.333 nan 8.310 nan 0.000 0.533 224 A N 0.023 122.784 122.820 -0.098 0.000 2.382 224 A HA 0.551 4.871 4.320 0.000 0.000 0.228 224 A C 0.408 177.862 177.584 -0.218 0.000 1.217 224 A CA -0.417 51.540 52.037 -0.134 0.000 0.923 224 A CB -0.030 18.901 19.000 -0.114 0.000 0.979 224 A HN 0.460 nan 8.150 nan 0.000 0.515 225 L N 3.002 124.101 121.223 -0.207 0.000 2.361 225 L HA 0.339 4.679 4.340 0.000 0.000 0.278 225 L C -1.997 174.704 176.870 -0.282 0.000 1.113 225 L CA -1.568 53.092 54.840 -0.300 0.000 0.849 225 L CB 0.467 42.428 42.059 -0.162 0.000 1.155 225 L HN 0.131 nan 8.230 nan 0.000 0.452 226 P HA 0.240 nan 4.420 nan 0.000 0.276 226 P C -1.078 176.203 177.300 -0.033 0.000 1.244 226 P CA -0.677 62.281 63.100 -0.237 0.000 0.801 226 P CB 0.861 32.385 31.700 -0.293 0.000 1.006 227 A N 0.769 123.600 122.820 0.019 0.000 2.540 227 A HA 0.410 4.730 4.320 0.000 0.000 0.239 227 A C 1.421 179.096 177.584 0.151 0.000 1.061 227 A CA 0.911 52.987 52.037 0.064 0.000 0.758 227 A CB -1.343 17.676 19.000 0.032 0.000 0.991 227 A HN 0.931 nan 8.150 nan 0.000 0.502 228 G N 0.550 109.432 108.800 0.137 0.000 2.232 228 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 228 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 228 G C -0.060 174.916 174.900 0.127 0.000 0.996 228 G CA 0.135 45.305 45.100 0.116 0.000 0.626 228 G HN 0.755 nan 8.290 nan 0.000 0.509 229 W N 0.580 121.846 121.300 -0.057 0.000 2.313 229 W HA 0.731 5.391 4.660 0.000 0.000 0.328 229 W C 0.263 176.789 176.519 0.011 0.000 1.197 229 W CA -0.984 56.324 57.345 -0.062 0.000 1.235 229 W CB 0.486 29.868 29.460 -0.131 0.000 1.158 229 W HN 0.118 nan 8.180 nan 0.000 0.578 230 F N 4.940 124.936 119.950 0.076 0.000 2.404 230 F HA 0.668 5.195 4.527 0.000 0.000 0.339 230 F C -0.778 175.074 175.800 0.088 0.000 1.105 230 F CA -1.460 56.569 58.000 0.048 0.000 1.087 230 F CB 0.472 39.464 39.000 -0.014 0.000 1.143 230 F HN 0.178 nan 8.300 nan 0.000 0.491 231 I N 5.071 125.332 120.570 -0.515 0.000 2.644 231 I HA 0.668 4.838 4.170 0.000 0.000 0.291 231 I C -1.813 174.014 176.117 -0.484 0.000 1.180 231 I CA -0.567 60.578 61.300 -0.258 0.000 1.040 231 I CB 1.645 39.602 38.000 -0.072 0.000 1.255 231 I HN 0.806 nan 8.210 nan 0.000 0.422 232 A N 5.641 128.366 122.820 -0.157 0.000 2.332 232 A HA 0.773 5.093 4.320 0.000 0.000 0.300 232 A C -1.472 176.129 177.584 0.029 0.000 1.153 232 A CA -0.399 51.601 52.037 -0.062 0.000 0.764 232 A CB 0.828 19.912 19.000 0.141 0.000 1.174 232 A HN 0.740 nan 8.150 nan 0.000 0.467 233 D N 0.944 121.347 120.400 0.005 0.000 2.652 233 D HA 0.795 5.435 4.640 0.000 0.000 0.285 233 D C -0.957 175.350 176.300 0.012 0.000 1.173 233 D CA -0.682 53.327 54.000 0.014 0.000 0.981 233 D CB 1.014 41.813 40.800 -0.002 0.000 1.440 233 D HN 0.242 nan 8.370 nan 0.000 0.485 234 K N -0.346 120.056 120.400 0.004 0.000 2.571 234 K HA 0.553 4.873 4.320 0.000 0.000 0.252 234 K C -1.418 175.181 176.600 -0.002 0.000 0.956 234 K CA -0.357 55.931 56.287 0.003 0.000 0.822 234 K CB 1.533 34.036 32.500 0.006 0.000 1.286 234 K HN 0.667 nan 8.250 nan 0.000 0.439 235 S N 1.288 116.991 115.700 0.004 0.000 2.739 235 S HA 0.963 5.433 4.470 0.000 0.000 0.306 235 S C -0.018 174.607 174.600 0.042 0.000 1.115 235 S CA -0.428 57.778 58.200 0.009 0.000 0.985 235 S CB 1.783 64.982 63.200 -0.002 0.000 1.133 235 S HN 0.796 nan 8.310 nan 0.000 0.541 236 G N -0.886 107.952 108.800 0.064 0.000 2.718 236 G HA2 0.781 4.741 3.960 0.000 0.000 0.295 236 G HA3 0.781 4.741 3.960 0.000 0.000 0.295 236 G C -1.305 173.646 174.900 0.086 0.000 1.421 236 G CA -0.393 44.765 45.100 0.097 0.000 0.902 236 G HN 1.293 nan 8.290 nan 0.000 0.501 237 A N 0.074 122.936 122.820 0.071 0.000 2.587 237 A HA 0.975 5.295 4.320 0.000 0.000 0.293 237 A C -0.068 177.549 177.584 0.055 0.000 1.087 237 A CA 0.148 52.218 52.037 0.056 0.000 0.692 237 A CB 1.654 20.665 19.000 0.017 0.000 1.291 237 A HN 2.222 nan 8.150 nan 0.000 0.407 241 R N 1.527 122.046 120.500 0.031 0.000 2.823 241 R HA 0.253 4.593 4.340 0.000 0.000 0.250 241 R C 1.099 177.423 176.300 0.041 0.000 1.332 241 R CA 0.687 56.807 56.100 0.032 0.000 1.259 241 R CB -0.194 30.125 30.300 0.031 0.000 1.225 241 R HN 0.320 nan 8.270 nan 0.000 0.545 242 G N 0.156 108.981 108.800 0.041 0.000 2.234 242 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 242 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 242 G C 0.339 175.279 174.900 0.067 0.000 0.987 242 G CA 0.318 45.447 45.100 0.048 0.000 0.625 242 G HN 0.401 nan 8.290 nan 0.000 0.532 243 S N 0.174 115.923 115.700 0.081 0.000 2.558 243 S HA 0.508 4.978 4.470 0.000 0.000 0.288 243 S C 0.433 175.098 174.600 0.109 0.000 1.318 243 S CA 0.532 58.801 58.200 0.115 0.000 1.056 243 S CB 1.406 64.680 63.200 0.124 0.000 0.853 243 S HN 0.767 nan 8.310 nan 0.000 0.505 244 R N 0.545 121.124 120.500 0.132 0.000 2.651 244 R HA 0.683 5.024 4.340 0.000 0.000 0.278 244 R C -0.508 175.872 176.300 0.134 0.000 1.010 244 R CA -0.196 55.967 56.100 0.104 0.000 0.896 244 R CB 1.593 31.932 30.300 0.064 0.000 1.211 244 R HN 0.803 nan 8.270 nan 0.000 0.456 245 G N 2.236 111.097 108.800 0.102 0.000 2.692 245 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 245 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 245 G C -1.727 173.106 174.900 -0.113 0.000 1.423 245 G CA -0.536 44.571 45.100 0.011 0.000 0.843 245 G HN 0.636 nan 8.290 nan 0.000 0.486 246 I N 0.595 120.972 120.570 -0.321 0.000 2.741 246 I HA 0.493 4.663 4.170 0.000 0.000 0.288 246 I C -1.397 174.562 176.117 -0.264 0.000 1.482 246 I CA -1.164 60.016 61.300 -0.200 0.000 1.050 246 I CB 1.853 39.788 38.000 -0.108 0.000 1.388 246 I HN 0.697 nan 8.210 nan 0.000 0.428 247 I N 4.831 125.313 120.570 -0.147 0.000 2.530 247 I HA 1.011 5.181 4.170 0.000 0.000 0.297 247 I C -0.750 175.348 176.117 -0.031 0.000 1.011 247 I CA -0.393 60.844 61.300 -0.105 0.000 1.107 247 I CB 1.879 39.855 38.000 -0.041 0.000 1.285 247 I HN 0.649 nan 8.210 nan 0.000 0.436 248 A N 4.024 126.842 122.820 -0.004 0.000 2.604 248 A HA 0.878 5.198 4.320 0.000 0.000 0.295 248 A C -1.333 176.311 177.584 0.099 0.000 1.067 248 A CA -0.487 51.580 52.037 0.050 0.000 0.683 248 A CB 1.592 20.622 19.000 0.049 0.000 1.281 248 A HN 1.287 nan 8.150 nan 0.000 0.407 249 A N 1.523 124.437 122.820 0.158 0.000 2.304 249 A HA 0.777 5.097 4.320 0.000 0.000 0.314 249 A C -0.379 177.403 177.584 0.331 0.000 1.187 249 A CA -0.299 51.869 52.037 0.218 0.000 0.810 249 A CB 0.138 19.269 19.000 0.219 0.000 1.183 249 A HN 2.084 nan 8.150 nan 0.000 0.487 250 L N 0.329 121.762 121.223 0.349 0.000 2.397 250 L HA 1.102 5.442 4.340 0.000 0.000 0.251 250 L C -0.175 176.913 176.870 0.363 0.000 1.064 250 L CA -0.738 54.351 54.840 0.415 0.000 0.859 250 L CB 2.025 44.293 42.059 0.349 0.000 1.468 250 L HN 1.162 nan 8.230 nan 0.000 0.411 251 G N -0.158 108.769 108.800 0.211 0.000 2.387 251 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 251 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 251 G C -3.456 170.996 174.900 -0.747 0.000 1.509 251 G CA -0.590 44.369 45.100 -0.235 0.000 0.806 251 G HN 0.556 nan 8.290 nan 0.000 0.546 255 G N 1.342 110.070 108.800 -0.119 0.000 2.180 255 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 255 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 255 G C 0.234 175.137 174.900 0.004 0.000 0.989 255 G CA 0.766 45.884 45.100 0.030 0.000 0.692 255 G HN 0.329 nan 8.290 nan 0.000 0.526 256 K N 0.416 120.726 120.400 -0.151 0.000 2.464 256 K HA 0.474 4.794 4.320 0.000 0.000 0.253 256 K C -2.843 173.534 176.600 -0.372 0.000 0.933 256 K CA -2.088 53.973 56.287 -0.376 0.000 0.801 256 K CB 3.328 35.666 32.500 -0.272 0.000 1.271 256 K HN -0.014 nan 8.250 nan 0.000 0.430 257 P HA 0.043 nan 4.420 nan 0.000 0.280 257 P C -0.182 177.071 177.300 -0.078 0.000 1.244 257 P CA -0.188 62.787 63.100 -0.209 0.000 0.784 257 P CB 1.163 32.698 31.700 -0.275 0.000 0.913 258 S N 2.096 117.850 115.700 0.091 0.000 2.817 258 S HA 0.262 4.732 4.470 0.000 0.000 0.262 258 S C 0.424 175.134 174.600 0.183 0.000 1.051 258 S CA -0.463 57.808 58.200 0.118 0.000 1.185 258 S CB 0.368 63.658 63.200 0.149 0.000 1.152 258 S HN 0.503 nan 8.310 nan 0.000 0.653 259 R N 0.503 121.151 120.500 0.248 0.000 2.604 259 R HA 0.551 4.891 4.340 0.000 0.000 0.270 259 R C -1.920 174.482 176.300 0.170 0.000 1.052 259 R CA -0.671 55.545 56.100 0.193 0.000 0.902 259 R CB 1.161 31.595 30.300 0.223 0.000 1.233 259 R HN 0.199 nan 8.270 nan 0.000 0.455 260 I N 3.959 124.576 120.570 0.077 0.000 2.392 260 I HA 0.423 4.593 4.170 0.000 0.000 0.295 260 I C -0.402 175.712 176.117 -0.005 0.000 0.985 260 I CA -0.720 60.609 61.300 0.049 0.000 1.221 260 I CB 1.757 39.768 38.000 0.017 0.000 1.366 260 I HN 0.311 nan 8.210 nan 0.000 0.467 261 V N 6.745 126.647 119.914 -0.020 0.000 2.623 261 V HA 0.478 4.598 4.120 0.000 0.000 0.304 261 V C -0.320 175.671 176.094 -0.171 0.000 1.054 261 V CA -0.656 61.570 62.300 -0.124 0.000 0.882 261 V CB 2.650 34.455 31.823 -0.030 0.000 1.002 261 V HN 0.433 nan 8.190 nan 0.000 0.424 262 V N 6.189 125.928 119.914 -0.292 0.000 2.531 262 V HA 0.615 4.735 4.120 0.000 0.000 0.301 262 V C -0.525 175.347 176.094 -0.370 0.000 1.034 262 V CA -0.394 61.723 62.300 -0.305 0.000 0.865 262 V CB 1.947 33.650 31.823 -0.201 0.000 0.995 262 V HN 0.721 nan 8.190 nan 0.000 0.424 263 I N 4.912 125.221 120.570 -0.436 0.000 2.569 263 I HA 0.594 4.764 4.170 0.000 0.000 0.290 263 I C -1.457 174.338 176.117 -0.536 0.000 1.088 263 I CA -0.588 60.537 61.300 -0.291 0.000 1.047 263 I CB 2.196 40.163 38.000 -0.055 0.000 1.237 263 I HN 0.466 nan 8.210 nan 0.000 0.421 264 Y N 2.468 122.607 120.300 -0.268 0.000 2.553 264 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 264 Y C 0.152 175.838 175.900 -0.357 0.000 1.019 264 Y CA -0.899 56.967 58.100 -0.390 0.000 1.032 264 Y CB 2.550 40.552 38.460 -0.763 0.000 1.284 264 Y HN 0.566 nan 8.280 nan 0.000 0.466 265 T N -3.409 111.228 114.554 0.139 0.000 2.909 265 T HA 0.337 4.687 4.350 0.000 0.000 0.299 265 T C 0.314 175.251 174.700 0.395 0.000 1.073 265 T CA -0.465 61.788 62.100 0.255 0.000 0.999 265 T CB 1.396 70.362 68.868 0.165 0.000 1.098 265 T HN 0.685 nan 8.240 nan 0.000 0.477 266 T N -0.932 113.855 114.554 0.388 0.000 3.252 266 T HA 0.497 4.847 4.350 0.000 0.000 0.250 266 T C 1.201 175.986 174.700 0.142 0.000 1.123 266 T CA 0.158 62.405 62.100 0.245 0.000 1.006 266 T CB -1.163 67.786 68.868 0.135 0.000 0.992 266 T HN 2.030 nan 8.240 nan 0.000 0.547 267 G N 0.660 109.542 108.800 0.138 0.000 2.879 267 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 267 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 267 G C -0.402 174.541 174.900 0.072 0.000 1.115 267 G CA -0.459 44.695 45.100 0.091 0.000 0.770 267 G HN 1.505 nan 8.290 nan 0.000 0.601 268 S N 0.413 116.147 115.700 0.058 0.000 2.688 268 S HA 0.696 5.166 4.470 0.000 0.000 0.275 268 S C 0.333 174.954 174.600 0.035 0.000 1.175 268 S CA -0.139 58.089 58.200 0.046 0.000 0.818 268 S CB 1.724 64.954 63.200 0.049 0.000 1.157 268 S HN 0.903 nan 8.310 nan 0.000 0.482 269 Q N 0.141 119.958 119.800 0.028 0.000 2.280 269 Q HA 0.445 4.785 4.340 0.000 0.000 0.201 269 Q C 0.637 176.648 176.000 0.019 0.000 0.890 269 Q CA 0.057 55.873 55.803 0.022 0.000 0.947 269 Q CB 0.470 29.220 28.738 0.018 0.000 1.081 269 Q HN 0.781 nan 8.270 nan 0.000 0.502 270 A N 1.528 124.361 122.820 0.022 0.000 2.425 270 A HA 0.254 4.574 4.320 0.000 0.000 0.242 270 A C 0.696 178.289 177.584 0.015 0.000 1.077 270 A CA -0.253 51.794 52.037 0.018 0.000 0.781 270 A CB 0.149 19.161 19.000 0.020 0.000 1.020 270 A HN 0.328 nan 8.150 nan 0.000 0.494 271 T N 0.132 114.692 114.554 0.010 0.000 2.855 271 T HA 0.188 4.538 4.350 0.000 0.000 0.314 271 T C 1.104 175.808 174.700 0.006 0.000 1.077 271 T CA 0.482 62.586 62.100 0.007 0.000 1.095 271 T CB 0.246 69.116 68.868 0.004 0.000 0.987 271 T HN 0.666 nan 8.240 nan 0.000 0.546 272 M N 1.164 120.766 119.600 0.003 0.000 2.106 272 M HA -0.114 4.366 4.480 0.000 0.000 0.259 272 M C 1.518 177.817 176.300 -0.001 0.000 1.068 272 M CA 1.799 57.099 55.300 0.001 0.000 1.100 272 M CB -1.223 31.373 32.600 -0.006 0.000 1.351 272 M HN 0.736 nan 8.290 nan 0.000 0.404 273 D N -0.419 119.979 120.400 -0.003 0.000 2.144 273 D HA -0.174 4.466 4.640 0.000 0.000 0.199 273 D C 1.955 178.253 176.300 -0.003 0.000 0.984 273 D CA 1.456 55.453 54.000 -0.005 0.000 0.834 273 D CB -0.302 40.495 40.800 -0.006 0.000 0.955 273 D HN 0.493 nan 8.370 nan 0.000 0.465 274 E N 0.872 121.072 120.200 0.000 0.000 2.106 274 E HA -0.107 4.243 4.350 0.000 0.000 0.192 274 E C 2.004 178.607 176.600 0.005 0.000 0.984 274 E CA 0.880 57.281 56.400 0.002 0.000 0.806 274 E CB 0.057 29.760 29.700 0.004 0.000 0.750 274 E HN -0.014 nan 8.360 nan 0.000 0.458 275 R N 0.482 120.988 120.500 0.009 0.000 2.073 275 R HA -0.033 4.307 4.340 0.000 0.000 0.234 275 R C 2.078 178.383 176.300 0.008 0.000 1.134 275 R CA 1.659 57.768 56.100 0.015 0.000 0.952 275 R CB -0.474 29.839 30.300 0.021 0.000 0.850 275 R HN 0.223 nan 8.270 nan 0.000 0.433 276 N N 0.191 118.893 118.700 0.002 0.000 2.069 276 N HA -0.190 4.550 4.740 0.000 0.000 0.191 276 N C 1.680 177.186 175.510 -0.008 0.000 1.031 276 N CA 1.198 54.246 53.050 -0.004 0.000 0.852 276 N CB -0.350 38.132 38.487 -0.009 0.000 1.018 276 N HN 0.170 nan 8.380 nan 0.000 0.423 277 R N 0.816 121.310 120.500 -0.009 0.000 2.133 277 R HA -0.145 4.195 4.340 0.000 0.000 0.247 277 R C 1.814 178.105 176.300 -0.014 0.000 1.151 277 R CA 1.365 57.457 56.100 -0.013 0.000 0.971 277 R CB 0.093 30.386 30.300 -0.011 0.000 0.866 277 R HN 0.250 nan 8.270 nan 0.000 0.447 278 Q N -0.026 119.769 119.800 -0.008 0.000 2.119 278 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 278 Q C 2.100 178.094 176.000 -0.012 0.000 0.972 278 Q CA 0.940 56.737 55.803 -0.010 0.000 0.847 278 Q CB -0.047 28.690 28.738 -0.002 0.000 0.903 278 Q HN 0.390 nan 8.270 nan 0.000 0.433 279 I N 0.586 121.153 120.570 -0.004 0.000 2.202 279 I HA -0.164 4.006 4.170 0.000 0.000 0.242 279 I C 2.249 178.364 176.117 -0.004 0.000 1.091 279 I CA 1.128 62.428 61.300 0.001 0.000 1.368 279 I CB -1.462 36.538 38.000 -0.000 0.000 1.058 279 I HN 0.019 nan 8.210 nan 0.000 0.410 280 A N 0.560 123.371 122.820 -0.014 0.000 1.908 280 A HA -0.220 4.100 4.320 0.000 0.000 0.218 280 A C 2.242 179.809 177.584 -0.028 0.000 1.181 280 A CA 1.666 53.689 52.037 -0.023 0.000 0.627 280 A CB -0.652 18.331 19.000 -0.029 0.000 0.818 280 A HN 0.483 nan 8.150 nan 0.000 0.445 281 E N -0.502 119.682 120.200 -0.027 0.000 2.150 281 E HA -0.111 4.239 4.350 0.000 0.000 0.193 281 E C 1.862 178.442 176.600 -0.033 0.000 0.985 281 E CA 0.971 57.352 56.400 -0.032 0.000 0.814 281 E CB -0.242 29.439 29.700 -0.032 0.000 0.752 281 E HN 0.718 nan 8.360 nan 0.000 0.466 282 I N 0.709 121.259 120.570 -0.034 0.000 2.252 282 I HA -0.176 3.994 4.170 0.000 0.000 0.245 282 I C 2.563 178.684 176.117 0.006 0.000 1.102 282 I CA 1.138 62.409 61.300 -0.048 0.000 1.385 282 I CB -0.557 37.412 38.000 -0.051 0.000 1.064 282 I HN 0.155 nan 8.210 nan 0.000 0.414 283 G N 0.645 109.459 108.800 0.024 0.000 2.446 283 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 283 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 283 G C 1.881 176.776 174.900 -0.007 0.000 1.168 283 G CA 0.872 45.992 45.100 0.034 0.000 0.771 283 G HN 0.488 nan 8.290 nan 0.000 0.551 284 A N 0.548 123.344 122.820 -0.040 0.000 1.940 284 A HA -0.076 4.244 4.320 0.000 0.000 0.219 284 A C 2.656 180.214 177.584 -0.044 0.000 1.176 284 A CA 2.515 54.510 52.037 -0.071 0.000 0.631 284 A CB -0.797 18.163 19.000 -0.067 0.000 0.814 284 A HN 0.489 nan 8.150 nan 0.000 0.446 285 S N -0.896 114.806 115.700 0.004 0.000 2.387 285 S HA -0.105 4.365 4.470 0.000 0.000 0.226 285 S C 1.922 176.601 174.600 0.132 0.000 1.026 285 S CA 1.293 59.537 58.200 0.074 0.000 0.972 285 S CB -0.451 62.786 63.200 0.063 0.000 0.814 285 S HN 0.555 nan 8.310 nan 0.000 0.477 286 L N 1.446 122.743 121.223 0.123 0.000 2.083 286 L HA 0.013 4.353 4.340 0.000 0.000 0.209 286 L C 1.916 178.966 176.870 0.299 0.000 1.083 286 L CA 1.663 56.636 54.840 0.222 0.000 0.752 286 L CB -0.539 41.680 42.059 0.266 0.000 0.899 286 L HN 0.293 nan 8.230 nan 0.000 0.433 287 I N -0.038 120.604 120.570 0.121 0.000 2.193 287 I HA -0.237 3.933 4.170 0.000 0.000 0.240 287 I C 2.490 178.629 176.117 0.036 0.000 1.084 287 I CA 1.418 62.707 61.300 -0.019 0.000 1.365 287 I CB -1.357 36.408 38.000 -0.391 0.000 1.064 287 I HN 0.406 nan 8.210 nan 0.000 0.410 288 K N 0.341 120.685 120.400 -0.093 0.000 2.089 288 K HA -0.218 4.102 4.320 0.000 0.000 0.210 288 K C 1.431 177.830 176.600 -0.336 0.000 1.048 288 K CA 1.597 57.736 56.287 -0.246 0.000 0.926 288 K CB -0.061 32.204 32.500 -0.392 0.000 0.714 288 K HN 0.453 nan 8.250 nan 0.000 0.448 289 H N -1.195 117.862 119.070 -0.022 0.000 2.487 289 H HA -0.015 4.541 4.556 0.000 0.000 0.290 289 H C 0.311 175.673 175.328 0.057 0.000 1.081 289 H CA -0.480 55.486 56.048 -0.137 0.000 1.116 289 H CB -0.283 29.139 29.762 -0.567 0.000 1.560 289 H HN 0.323 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.362 121.300 0.103 0.000 2.388 290 W HA 0.000 4.660 4.660 0.000 0.000 0.303 290 W CA 0.000 57.456 57.345 0.185 0.000 1.226 290 W CB 0.000 29.655 29.460 0.325 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535