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 1qx4_1_B DATA FIRST_RESID 31 DATA SEQUENCE HMITLENPDI KYPLRLIDKE ILSHDTRRFR FALPSPQHIL GLPIGQHIYL DATA SEQUENCE STRIDGNLVI RPYTPVSSDD DKGFVDLVVK VYFKEXXXXX XAGGKMPQYL DATA SEQUENCE ENMNIGDTIE FRGPNGLLVY QGKGKFAIRA DKKSNPVVRT VKSVGMIAGG DATA SEQUENCE TGITPMLQVI RAVLKDPNDH TVCYLLFANQ SEKDILLRPE LEELRNEHSS DATA SEQUENCE RFKLWYTVDK APDAWDYSQG FVNEEMIRDH LPPPGEETLI LMCGPPPMIQ DATA SEQUENCE FACLPNLERV GHPKERCFTF 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 31 H HA 0.000 nan 4.556 nan 0.000 0.296 31 H C 0.000 175.228 175.328 -0.167 0.000 0.993 31 H CA 0.000 55.978 56.048 -0.116 0.000 1.023 31 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 32 M N 3.410 122.897 119.600 -0.188 0.000 2.201 32 M HA 0.276 4.757 4.480 0.001 0.000 0.345 32 M C 0.118 176.194 176.300 -0.375 0.000 1.352 32 M CA -0.132 54.899 55.300 -0.448 0.000 1.218 32 M CB -0.116 31.950 32.600 -0.891 0.000 1.512 32 M HN 0.589 nan 8.290 nan 0.000 0.447 33 I N 3.135 123.613 120.570 -0.152 0.000 2.342 33 I HA 0.144 4.315 4.170 0.001 0.000 0.291 33 I C 0.811 176.959 176.117 0.053 0.000 1.010 33 I CA 0.193 61.468 61.300 -0.041 0.000 1.308 33 I CB 1.333 39.315 38.000 -0.030 0.000 1.400 33 I HN 0.651 nan 8.210 nan 0.000 0.488 34 T N 7.061 121.625 114.554 0.017 0.000 2.732 34 T HA 0.061 4.411 4.350 0.001 0.000 0.261 34 T C 1.024 175.425 174.700 -0.498 0.000 1.040 34 T CA 0.876 62.865 62.100 -0.185 0.000 1.145 34 T CB -0.165 68.526 68.868 -0.295 0.000 0.866 34 T HN 0.498 nan 8.240 nan 0.000 0.427 35 L N 2.583 123.623 121.223 -0.305 0.000 2.391 35 L HA 0.220 4.560 4.340 0.001 0.000 0.249 35 L C 1.348 178.227 176.870 0.014 0.000 1.308 35 L CA -0.030 54.709 54.840 -0.167 0.000 1.209 35 L CB -0.176 41.862 42.059 -0.035 0.000 1.401 35 L HN 0.294 nan 8.230 nan 0.000 0.416 36 E N 0.534 120.791 120.200 0.095 0.000 2.216 36 E HA -0.025 4.326 4.350 0.001 0.000 0.192 36 E C 0.600 177.290 176.600 0.150 0.000 0.988 36 E CA 0.464 56.940 56.400 0.126 0.000 0.834 36 E CB 0.318 30.108 29.700 0.150 0.000 0.772 36 E HN 0.413 nan 8.360 nan 0.000 0.479 37 N N -0.026 118.818 118.700 0.240 0.000 2.410 37 N HA 0.092 4.832 4.740 0.001 0.000 0.287 37 N C -2.221 173.391 175.510 0.171 0.000 1.044 37 N CA -1.979 51.163 53.050 0.153 0.000 0.881 37 N CB 1.809 40.357 38.487 0.102 0.000 1.405 37 N HN -0.239 nan 8.380 nan 0.000 0.490 38 P HA -0.016 nan 4.420 nan 0.000 0.225 38 P C -0.070 177.279 177.300 0.082 0.000 1.148 38 P CA 0.966 64.131 63.100 0.109 0.000 0.779 38 P CB 0.615 32.358 31.700 0.072 0.000 0.780 39 D N -0.447 119.979 120.400 0.042 0.000 2.339 39 D HA 0.137 4.778 4.640 0.001 0.000 0.217 39 D C 1.018 177.296 176.300 -0.036 0.000 1.050 39 D CA 0.128 54.129 54.000 0.002 0.000 0.856 39 D CB 0.385 41.178 40.800 -0.011 0.000 0.922 39 D HN 0.293 nan 8.370 nan 0.000 0.518 40 I N 1.065 121.599 120.570 -0.060 0.000 2.428 40 I HA 0.092 4.263 4.170 0.001 0.000 0.289 40 I C 0.172 176.147 176.117 -0.236 0.000 1.019 40 I CA -0.520 60.633 61.300 -0.245 0.000 1.351 40 I CB 0.965 38.653 38.000 -0.520 0.000 1.412 40 I HN -0.507 nan 8.210 nan 0.000 0.513 41 K N 6.147 126.406 120.400 -0.235 0.000 2.292 41 K HA 0.336 4.657 4.320 0.001 0.000 0.270 41 K C -1.339 175.178 176.600 -0.139 0.000 1.062 41 K CA -0.222 56.014 56.287 -0.084 0.000 0.916 41 K CB 0.342 32.814 32.500 -0.047 0.000 1.166 41 K HN 0.225 nan 8.250 nan 0.000 0.458 42 Y N 3.815 124.163 120.300 0.080 0.000 2.425 42 Y HA 0.252 4.802 4.550 -0.000 0.000 0.347 42 Y C -1.949 174.003 175.900 0.087 0.000 0.976 42 Y CA -2.737 55.399 58.100 0.060 0.000 1.190 42 Y CB 0.827 39.306 38.460 0.032 0.000 1.136 42 Y HN 0.457 nan 8.280 nan 0.000 0.517 43 P HA 0.144 nan 4.420 nan 0.000 0.276 43 P C -0.769 176.629 177.300 0.164 0.000 1.264 43 P CA 0.177 63.375 63.100 0.163 0.000 0.769 43 P CB 0.541 32.304 31.700 0.105 0.000 0.840 44 L N 4.301 125.639 121.223 0.191 0.000 2.329 44 L HA 0.491 4.831 4.340 0.001 0.000 0.279 44 L C 0.869 177.921 176.870 0.304 0.000 1.014 44 L CA -0.928 53.986 54.840 0.123 0.000 0.814 44 L CB 1.774 43.724 42.059 -0.182 0.000 1.257 44 L HN 0.229 nan 8.230 nan 0.000 0.424 45 R N 1.855 122.503 120.500 0.246 0.000 2.438 45 R HA 0.299 4.640 4.340 0.001 0.000 0.287 45 R C -0.517 175.967 176.300 0.306 0.000 1.077 45 R CA -0.806 55.445 56.100 0.252 0.000 1.034 45 R CB 1.003 31.382 30.300 0.131 0.000 0.993 45 R HN 0.309 nan 8.270 nan 0.000 0.459 46 L N 5.500 126.868 121.223 0.241 0.000 2.410 46 L HA 0.115 4.456 4.340 0.001 0.000 0.273 46 L C 0.723 177.535 176.870 -0.096 0.000 1.144 46 L CA 0.609 55.373 54.840 -0.126 0.000 0.863 46 L CB 0.556 42.571 42.059 -0.073 0.000 1.140 46 L HN 0.771 nan 8.230 nan 0.000 0.463 47 I N -0.457 120.015 120.570 -0.164 0.000 4.323 47 I HA 0.474 4.644 4.170 0.001 0.000 0.328 47 I C -0.224 175.823 176.117 -0.116 0.000 1.310 47 I CA -0.030 61.217 61.300 -0.089 0.000 1.186 47 I CB 0.524 38.494 38.000 -0.050 0.000 1.130 47 I HN 0.435 nan 8.210 nan 0.000 0.411 48 D N 2.187 122.485 120.400 -0.169 0.000 2.927 48 D HA 0.350 4.990 4.640 0.001 0.000 0.219 48 D C -1.617 174.580 176.300 -0.173 0.000 1.248 48 D CA -0.331 53.575 54.000 -0.156 0.000 0.861 48 D CB 3.274 43.971 40.800 -0.173 0.000 1.677 48 D HN 0.095 nan 8.370 nan 0.000 0.511 49 K N 2.385 122.688 120.400 -0.162 0.000 2.463 49 K HA 0.357 4.677 4.320 0.001 0.000 0.255 49 K C -1.278 175.168 176.600 -0.257 0.000 0.942 49 K CA -0.579 55.559 56.287 -0.247 0.000 0.814 49 K CB 1.685 34.126 32.500 -0.098 0.000 1.122 49 K HN 0.400 nan 8.250 nan 0.000 0.425 50 E N 5.565 125.558 120.200 -0.344 0.000 2.241 50 E HA 0.222 4.572 4.350 0.001 0.000 0.263 50 E C -1.093 175.364 176.600 -0.239 0.000 0.882 50 E CA -0.892 55.369 56.400 -0.231 0.000 0.769 50 E CB 1.066 30.659 29.700 -0.177 0.000 1.185 50 E HN 0.491 nan 8.360 nan 0.000 0.415 51 I N 5.136 125.611 120.570 -0.159 0.000 2.471 51 I HA -0.006 4.164 4.170 0.001 0.000 0.286 51 I C 0.861 176.927 176.117 -0.085 0.000 1.079 51 I CA 0.198 61.428 61.300 -0.117 0.000 1.398 51 I CB 1.071 39.031 38.000 -0.067 0.000 1.403 51 I HN 0.671 nan 8.210 nan 0.000 0.530 52 L N 5.905 127.084 121.223 -0.073 0.000 2.388 52 L HA 0.355 4.695 4.340 0.001 0.000 0.209 52 L C 0.761 177.629 176.870 -0.003 0.000 1.061 52 L CA 0.970 55.787 54.840 -0.038 0.000 0.834 52 L CB -0.082 41.956 42.059 -0.035 0.000 1.029 52 L HN 0.739 nan 8.230 nan 0.000 0.473 53 S N -2.963 112.740 115.700 0.004 0.000 2.752 53 S HA 0.231 4.702 4.470 0.001 0.000 0.284 53 S C 0.902 175.540 174.600 0.063 0.000 1.189 53 S CA 0.025 58.268 58.200 0.072 0.000 0.835 53 S CB 0.022 63.286 63.200 0.107 0.000 1.192 53 S HN 0.443 nan 8.310 nan 0.000 0.506 54 H N 1.022 120.079 119.070 -0.022 0.000 2.492 54 H HA -0.031 4.525 4.556 0.001 0.000 0.296 54 H C 0.430 175.790 175.328 0.053 0.000 1.095 54 H CA 2.180 58.203 56.048 -0.041 0.000 1.281 54 H CB -0.618 29.107 29.762 -0.062 0.000 1.374 54 H HN 0.808 nan 8.280 nan 0.000 0.545 55 D N -0.108 120.014 120.400 -0.462 0.000 2.538 55 D HA 0.064 4.705 4.640 0.001 0.000 0.241 55 D C 0.074 176.308 176.300 -0.111 0.000 1.297 55 D CA 0.217 54.133 54.000 -0.139 0.000 0.804 55 D CB -0.130 40.491 40.800 -0.299 0.000 1.122 55 D HN 0.401 nan 8.370 nan 0.000 0.519 56 T N -2.057 112.438 114.554 -0.098 0.000 2.907 56 T HA 0.881 5.232 4.350 0.001 0.000 0.292 56 T C -0.357 174.305 174.700 -0.063 0.000 1.043 56 T CA -0.770 61.297 62.100 -0.055 0.000 1.003 56 T CB 2.754 71.597 68.868 -0.042 0.000 1.084 56 T HN -0.036 nan 8.240 nan 0.000 0.483 57 R N 0.017 120.455 120.500 -0.102 0.000 2.764 57 R HA 0.657 4.997 4.340 0.001 0.000 0.270 57 R C -0.991 175.122 176.300 -0.312 0.000 1.014 57 R CA -0.990 54.924 56.100 -0.310 0.000 0.904 57 R CB 1.240 31.109 30.300 -0.719 0.000 1.236 57 R HN 0.429 nan 8.270 nan 0.000 0.466 58 R N 1.035 121.313 120.500 -0.369 0.000 2.346 58 R HA 0.442 4.782 4.340 0.001 0.000 0.311 58 R C -0.925 175.128 176.300 -0.412 0.000 0.983 58 R CA -0.347 55.627 56.100 -0.208 0.000 0.880 58 R CB 0.714 30.936 30.300 -0.130 0.000 1.100 58 R HN 0.426 nan 8.270 nan 0.000 0.453 59 F N 1.919 121.874 119.950 0.008 0.000 2.445 59 F HA 0.407 4.934 4.527 0.001 0.000 0.348 59 F C 0.718 176.437 175.800 -0.135 0.000 1.125 59 F CA -0.672 57.264 58.000 -0.107 0.000 0.983 59 F CB 1.437 40.464 39.000 0.045 0.000 1.198 59 F HN 0.153 nan 8.300 nan 0.000 0.436 60 R N 3.496 123.893 120.500 -0.173 0.000 2.294 60 R HA 0.675 5.016 4.340 0.001 0.000 0.319 60 R C -1.663 174.430 176.300 -0.344 0.000 0.984 60 R CA -0.340 55.717 56.100 -0.073 0.000 0.861 60 R CB 0.770 31.011 30.300 -0.099 0.000 1.104 60 R HN 0.457 nan 8.270 nan 0.000 0.451 61 F N 1.924 121.985 119.950 0.185 0.000 2.546 61 F HA 0.544 5.071 4.527 0.001 0.000 0.320 61 F C 0.351 176.174 175.800 0.038 0.000 1.076 61 F CA -0.971 57.084 58.000 0.092 0.000 0.928 61 F CB 2.026 41.039 39.000 0.021 0.000 1.189 61 F HN 0.527 nan 8.300 nan 0.000 0.465 62 A N 3.660 126.584 122.820 0.173 0.000 2.401 62 A HA 0.622 4.943 4.320 0.001 0.000 0.259 62 A C -0.257 177.330 177.584 0.006 0.000 1.103 62 A CA -0.410 51.686 52.037 0.100 0.000 0.789 62 A CB 0.187 19.228 19.000 0.067 0.000 1.035 62 A HN 0.793 nan 8.150 nan 0.000 0.491 63 L N 2.646 123.850 121.223 -0.031 0.000 2.479 63 L HA 0.225 4.565 4.340 0.001 0.000 0.249 63 L C -1.262 175.502 176.870 -0.178 0.000 1.178 63 L CA -1.755 53.000 54.840 -0.142 0.000 0.811 63 L CB 0.365 42.363 42.059 -0.101 0.000 1.187 63 L HN 0.480 nan 8.230 nan 0.000 0.480 64 P HA -0.138 nan 4.420 nan 0.000 0.218 64 P C -0.223 176.891 177.300 -0.309 0.000 1.146 64 P CA 1.079 63.919 63.100 -0.435 0.000 0.820 64 P CB 0.182 31.400 31.700 -0.804 0.000 0.778 65 S N -5.480 110.092 115.700 -0.213 0.000 2.615 65 S HA 0.426 4.896 4.470 0.001 0.000 0.269 65 S C -2.702 171.957 174.600 0.099 0.000 1.161 65 S CA -1.377 56.840 58.200 0.029 0.000 0.817 65 S CB 1.318 64.622 63.200 0.173 0.000 1.131 65 S HN -0.315 nan 8.310 nan 0.000 0.467 66 P HA 0.073 nan 4.420 nan 0.000 0.226 66 P C 0.667 178.017 177.300 0.084 0.000 1.153 66 P CA 0.973 64.125 63.100 0.087 0.000 0.777 66 P CB 0.040 31.780 31.700 0.067 0.000 0.794 67 Q N -2.518 117.342 119.800 0.099 0.000 2.392 67 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 67 Q C 0.224 176.216 176.000 -0.014 0.000 0.917 67 Q CA 0.397 56.218 55.803 0.030 0.000 0.939 67 Q CB -0.624 28.110 28.738 -0.006 0.000 1.063 67 Q HN 0.416 nan 8.270 nan 0.000 0.516 68 H N -0.129 118.913 119.070 -0.046 0.000 2.615 68 H HA 0.333 4.889 4.556 -0.000 0.000 0.363 68 H C 0.222 175.494 175.328 -0.092 0.000 1.148 68 H CA -0.168 55.839 56.048 -0.068 0.000 1.401 68 H CB 0.574 30.285 29.762 -0.086 0.000 1.461 68 H HN 0.165 nan 8.280 nan 0.000 0.588 69 I N -0.187 120.372 120.570 -0.018 0.000 3.023 69 I HA 0.223 4.393 4.170 0.001 0.000 0.312 69 I C 0.536 176.615 176.117 -0.063 0.000 1.056 69 I CA -1.069 60.195 61.300 -0.061 0.000 1.033 69 I CB 1.365 39.342 38.000 -0.038 0.000 1.233 69 I HN 0.389 nan 8.210 nan 0.000 0.462 70 L N 2.990 124.152 121.223 -0.102 0.000 2.044 70 L HA 0.313 4.654 4.340 0.001 0.000 0.205 70 L C 1.245 178.066 176.870 -0.082 0.000 1.075 70 L CA 2.205 56.982 54.840 -0.106 0.000 0.747 70 L CB -0.693 41.310 42.059 -0.093 0.000 0.903 70 L HN 1.132 nan 8.230 nan 0.000 0.435 71 G N 0.215 108.976 108.800 -0.065 0.000 2.638 71 G HA2 -0.171 3.789 3.960 0.001 0.000 0.269 71 G HA3 -0.171 3.789 3.960 0.001 0.000 0.269 71 G C -0.725 174.150 174.900 -0.042 0.000 1.141 71 G CA 0.151 45.216 45.100 -0.059 0.000 1.081 71 G HN 0.395 nan 8.290 nan 0.000 0.527 72 L N 1.793 122.993 121.223 -0.038 0.000 2.388 72 L HA 0.667 5.007 4.340 0.001 0.000 0.267 72 L C -2.121 174.738 176.870 -0.018 0.000 0.995 72 L CA -2.278 52.551 54.840 -0.018 0.000 0.864 72 L CB 1.468 43.527 42.059 -0.000 0.000 1.216 72 L HN 0.022 nan 8.230 nan 0.000 0.430 73 P HA 0.066 nan 4.420 nan 0.000 0.266 73 P C -0.326 176.985 177.300 0.018 0.000 1.193 73 P CA -0.114 62.976 63.100 -0.018 0.000 0.770 73 P CB 0.306 31.993 31.700 -0.021 0.000 0.836 74 I N 2.141 122.727 120.570 0.028 0.000 2.683 74 I HA 0.084 4.254 4.170 0.001 0.000 0.286 74 I C 1.798 177.999 176.117 0.140 0.000 1.175 74 I CA 1.248 62.596 61.300 0.081 0.000 1.429 74 I CB -0.924 37.151 38.000 0.125 0.000 1.371 74 I HN 0.822 nan 8.210 nan 0.000 0.569 75 G N 5.329 114.243 108.800 0.191 0.000 2.259 75 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 75 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 75 G C 0.311 175.424 174.900 0.355 0.000 1.001 75 G CA -0.403 44.902 45.100 0.342 0.000 0.627 75 G HN 0.560 nan 8.290 nan 0.000 0.501 76 Q N 0.506 120.416 119.800 0.184 0.000 2.195 76 Q HA 0.638 4.979 4.340 0.001 0.000 0.250 76 Q C 0.142 176.203 176.000 0.101 0.000 0.988 76 Q CA -0.693 55.180 55.803 0.117 0.000 0.911 76 Q CB 1.345 30.082 28.738 -0.002 0.000 1.258 76 Q HN 0.762 nan 8.270 nan 0.000 0.475 77 H N -1.153 117.930 119.070 0.023 0.000 2.906 77 H HA 0.698 5.255 4.556 0.001 0.000 0.337 77 H C -0.748 174.520 175.328 -0.100 0.000 1.257 77 H CA -1.002 55.006 56.048 -0.067 0.000 1.192 77 H CB 0.847 30.511 29.762 -0.163 0.000 1.912 77 H HN 0.552 nan 8.280 nan 0.000 0.573 78 I N -2.186 118.384 120.570 -0.000 0.000 3.170 78 I HA 0.550 4.720 4.170 0.001 0.000 0.312 78 I C -1.427 174.572 176.117 -0.196 0.000 1.085 78 I CA -1.340 59.950 61.300 -0.016 0.000 0.999 78 I CB 1.338 39.438 38.000 0.166 0.000 1.233 78 I HN 0.459 nan 8.210 nan 0.000 0.467 79 Y N 1.466 121.836 120.300 0.115 0.000 2.446 79 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 79 Y C -0.575 175.271 175.900 -0.090 0.000 0.984 79 Y CA -0.722 57.418 58.100 0.067 0.000 1.058 79 Y CB 1.945 40.436 38.460 0.052 0.000 1.220 79 Y HN 0.386 nan 8.280 nan 0.000 0.455 80 L N 3.037 124.288 121.223 0.047 0.000 2.322 80 L HA 0.710 5.051 4.340 0.001 0.000 0.279 80 L C -0.401 176.421 176.870 -0.079 0.000 1.036 80 L CA -0.527 54.159 54.840 -0.258 0.000 0.807 80 L CB 1.671 43.516 42.059 -0.355 0.000 1.226 80 L HN 0.798 nan 8.230 nan 0.000 0.433 81 S N 0.925 116.538 115.700 -0.145 0.000 2.537 81 S HA 0.796 5.267 4.470 0.001 0.000 0.270 81 S C -0.773 173.716 174.600 -0.184 0.000 1.142 81 S CA -0.665 57.465 58.200 -0.118 0.000 0.870 81 S CB 2.512 65.673 63.200 -0.065 0.000 1.112 81 S HN 0.661 nan 8.310 nan 0.000 0.466 82 T N 0.522 114.938 114.554 -0.230 0.000 2.770 82 T HA 0.405 4.755 4.350 0.001 0.000 0.323 82 T C -1.848 172.696 174.700 -0.260 0.000 1.683 82 T CA -0.753 61.173 62.100 -0.290 0.000 1.024 82 T CB 1.251 69.775 68.868 -0.573 0.000 1.557 82 T HN 0.772 nan 8.240 nan 0.000 0.494 83 R N 2.050 122.434 120.500 -0.193 0.000 2.308 83 R HA 0.612 4.952 4.340 0.001 0.000 0.305 83 R C -0.520 175.708 176.300 -0.120 0.000 1.053 83 R CA -0.414 55.614 56.100 -0.120 0.000 0.957 83 R CB 0.611 30.876 30.300 -0.057 0.000 1.022 83 R HN 0.472 nan 8.270 nan 0.000 0.461 84 I N 3.042 123.565 120.570 -0.078 0.000 2.447 84 I HA 0.084 4.255 4.170 0.001 0.000 0.287 84 I C -0.441 175.688 176.117 0.020 0.000 1.023 84 I CA -0.600 60.700 61.300 0.000 0.000 1.083 84 I CB 1.923 39.923 38.000 -0.001 0.000 1.245 84 I HN 0.584 nan 8.210 nan 0.000 0.434 85 D N 5.434 125.861 120.400 0.046 0.000 2.689 85 D HA -0.196 4.444 4.640 0.001 0.000 0.237 85 D C 1.176 177.484 176.300 0.014 0.000 1.148 85 D CA 1.585 55.605 54.000 0.032 0.000 0.656 85 D CB -0.872 39.946 40.800 0.029 0.000 1.050 85 D HN 1.169 nan 8.370 nan 0.000 0.426 86 G N -0.630 108.176 108.800 0.009 0.000 2.184 86 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 86 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 86 G C 0.198 175.090 174.900 -0.013 0.000 0.975 86 G CA 0.438 45.537 45.100 -0.001 0.000 0.642 86 G HN 0.500 nan 8.290 nan 0.000 0.536 87 N N -0.168 118.521 118.700 -0.019 0.000 2.314 87 N HA 0.520 5.261 4.740 0.001 0.000 0.304 87 N C -0.513 174.969 175.510 -0.047 0.000 1.073 87 N CA -0.688 52.344 53.050 -0.029 0.000 0.822 87 N CB 2.020 40.492 38.487 -0.025 0.000 1.280 87 N HN 0.208 nan 8.380 nan 0.000 0.489 88 L N 2.305 123.497 121.223 -0.052 0.000 2.410 88 L HA 0.238 4.579 4.340 0.001 0.000 0.273 88 L C -0.844 175.984 176.870 -0.070 0.000 1.144 88 L CA 0.068 54.867 54.840 -0.069 0.000 0.863 88 L CB 0.436 42.457 42.059 -0.064 0.000 1.140 88 L HN 0.221 nan 8.230 nan 0.000 0.463 89 V N 7.437 127.297 119.914 -0.090 0.000 2.409 89 V HA 0.488 4.609 4.120 0.001 0.000 0.291 89 V C -0.037 176.017 176.094 -0.066 0.000 1.020 89 V CA -0.395 61.861 62.300 -0.073 0.000 0.848 89 V CB 1.450 33.225 31.823 -0.081 0.000 0.990 89 V HN 0.617 nan 8.190 nan 0.000 0.430 90 I N 5.977 126.528 120.570 -0.032 0.000 2.468 90 I HA 0.615 4.785 4.170 0.001 0.000 0.285 90 I C -0.372 175.803 176.117 0.096 0.000 1.039 90 I CA -0.610 60.695 61.300 0.008 0.000 1.074 90 I CB 1.702 39.658 38.000 -0.073 0.000 1.228 90 I HN 0.417 nan 8.210 nan 0.000 0.436 91 R N 6.275 126.893 120.500 0.197 0.000 2.795 91 R HA 0.585 4.925 4.340 0.001 0.000 0.275 91 R C -2.846 173.485 176.300 0.052 0.000 0.981 91 R CA -2.009 54.169 56.100 0.130 0.000 0.917 91 R CB 2.617 32.940 30.300 0.038 0.000 1.202 91 R HN 0.249 nan 8.270 nan 0.000 0.469 92 P HA 0.342 nan 4.420 nan 0.000 0.284 92 P C -1.367 175.364 177.300 -0.948 0.000 1.253 92 P CA -0.240 62.455 63.100 -0.676 0.000 0.800 92 P CB 0.792 32.049 31.700 -0.739 0.000 0.961 93 Y N -0.761 119.405 120.300 -0.224 0.000 2.479 93 Y HA 0.298 4.848 4.550 0.000 0.000 0.338 93 Y C 0.263 176.132 175.900 -0.051 0.000 1.055 93 Y CA -0.453 57.580 58.100 -0.112 0.000 1.023 93 Y CB 2.119 40.533 38.460 -0.078 0.000 1.287 93 Y HN 0.144 nan 8.280 nan 0.000 0.447 94 T N 5.424 120.028 114.554 0.084 0.000 2.770 94 T HA 0.371 4.721 4.350 0.001 0.000 0.297 94 T C -2.675 172.089 174.700 0.106 0.000 0.997 94 T CA -1.615 60.524 62.100 0.064 0.000 0.949 94 T CB 0.913 69.752 68.868 -0.049 0.000 0.941 94 T HN 0.156 nan 8.240 nan 0.000 0.457 95 P HA 0.023 nan 4.420 nan 0.000 0.268 95 P C 1.018 178.376 177.300 0.095 0.000 1.208 95 P CA -0.319 62.872 63.100 0.153 0.000 0.777 95 P CB 0.514 32.303 31.700 0.149 0.000 0.875 96 V N -1.088 118.893 119.914 0.111 0.000 3.650 96 V HA 0.057 4.178 4.120 0.001 0.000 0.271 96 V C 0.662 176.800 176.094 0.074 0.000 1.281 96 V CA 0.431 62.775 62.300 0.073 0.000 1.120 96 V CB -0.996 30.876 31.823 0.081 0.000 0.856 96 V HN 0.510 nan 8.190 nan 0.000 0.443 97 S N 1.764 117.518 115.700 0.090 0.000 2.655 97 S HA 0.707 5.178 4.470 0.001 0.000 0.265 97 S C 0.285 174.873 174.600 -0.020 0.000 1.240 97 S CA 0.203 58.427 58.200 0.040 0.000 0.986 97 S CB 1.394 64.572 63.200 -0.037 0.000 0.985 97 S HN 1.059 nan 8.310 nan 0.000 0.562 98 S N -1.002 114.657 115.700 -0.069 0.000 2.732 98 S HA 0.475 4.945 4.470 0.001 0.000 0.293 98 S C -0.531 174.013 174.600 -0.094 0.000 1.159 98 S CA -0.775 57.389 58.200 -0.060 0.000 0.847 98 S CB 0.857 64.033 63.200 -0.040 0.000 1.169 98 S HN 0.511 nan 8.310 nan 0.000 0.501 99 D N 0.579 120.939 120.400 -0.067 0.000 2.378 99 D HA 0.121 4.762 4.640 0.001 0.000 0.227 99 D C 0.282 176.554 176.300 -0.047 0.000 1.012 99 D CA 0.547 54.508 54.000 -0.065 0.000 0.905 99 D CB -0.183 40.586 40.800 -0.052 0.000 0.895 99 D HN 0.452 nan 8.370 nan 0.000 0.532 100 D N 0.114 120.483 120.400 -0.052 0.000 2.333 100 D HA -0.027 4.613 4.640 0.001 0.000 0.208 100 D C -0.015 176.249 176.300 -0.061 0.000 0.984 100 D CA 0.414 54.395 54.000 -0.032 0.000 0.873 100 D CB 0.315 41.105 40.800 -0.016 0.000 0.935 100 D HN 0.161 nan 8.370 nan 0.000 0.521 101 D N 1.583 121.899 120.400 -0.140 0.000 2.295 101 D HA 0.148 4.788 4.640 0.001 0.000 0.248 101 D C 0.293 176.405 176.300 -0.314 0.000 1.154 101 D CA 0.123 53.961 54.000 -0.269 0.000 0.857 101 D CB 1.385 41.822 40.800 -0.604 0.000 1.117 101 D HN -0.061 nan 8.370 nan 0.000 0.468 102 K N 0.211 120.514 120.400 -0.161 0.000 2.123 102 K HA 0.479 4.799 4.320 0.001 0.000 0.259 102 K C 1.017 177.600 176.600 -0.028 0.000 0.960 102 K CA -0.678 55.553 56.287 -0.093 0.000 0.872 102 K CB 1.909 34.399 32.500 -0.016 0.000 1.079 102 K HN 0.535 nan 8.250 nan 0.000 0.440 103 G N 1.793 110.594 108.800 0.002 0.000 2.267 103 G HA2 -0.290 3.671 3.960 0.001 0.000 0.257 103 G HA3 -0.290 3.671 3.960 0.001 0.000 0.257 103 G C -0.162 174.834 174.900 0.161 0.000 0.998 103 G CA 0.760 45.923 45.100 0.105 0.000 0.620 103 G HN 0.631 nan 8.290 nan 0.000 0.529 104 F N -1.775 118.177 119.950 0.003 0.000 2.662 104 F HA 0.831 5.359 4.527 0.001 0.000 0.312 104 F C -0.836 174.971 175.800 0.013 0.000 1.113 104 F CA -1.271 56.731 58.000 0.004 0.000 0.951 104 F CB 1.744 40.751 39.000 0.012 0.000 1.344 104 F HN 0.564 nan 8.300 nan 0.000 0.462 105 V N 1.459 121.461 119.914 0.148 0.000 2.656 105 V HA 0.530 4.651 4.120 0.001 0.000 0.307 105 V C -1.777 174.573 176.094 0.428 0.000 1.051 105 V CA -0.210 62.151 62.300 0.101 0.000 0.893 105 V CB 1.626 33.445 31.823 -0.006 0.000 0.999 105 V HN 0.926 nan 8.190 nan 0.000 0.426 106 D N 5.840 126.472 120.400 0.387 0.000 2.344 106 D HA 0.447 5.087 4.640 0.001 0.000 0.239 106 D C -0.897 175.602 176.300 0.332 0.000 1.064 106 D CA -0.113 54.125 54.000 0.397 0.000 0.829 106 D CB 1.418 42.452 40.800 0.390 0.000 1.129 106 D HN 0.567 nan 8.370 nan 0.000 0.506 107 L N 2.986 124.437 121.223 0.381 0.000 2.329 107 L HA 0.485 4.825 4.340 0.001 0.000 0.279 107 L C -0.201 176.828 176.870 0.265 0.000 1.014 107 L CA -1.216 53.821 54.840 0.328 0.000 0.814 107 L CB 2.205 44.475 42.059 0.353 0.000 1.257 107 L HN 0.071 nan 8.230 nan 0.000 0.424 108 V N 4.210 124.250 119.914 0.209 0.000 2.370 108 V HA 0.429 4.549 4.120 0.001 0.000 0.279 108 V C -0.085 176.134 176.094 0.209 0.000 1.029 108 V CA -0.419 61.975 62.300 0.157 0.000 0.870 108 V CB 2.016 33.905 31.823 0.110 0.000 0.984 108 V HN 0.438 nan 8.190 nan 0.000 0.451 109 V N 5.289 125.342 119.914 0.232 0.000 2.656 109 V HA 0.468 4.588 4.120 0.001 0.000 0.307 109 V C -0.150 176.037 176.094 0.156 0.000 1.051 109 V CA -1.081 61.378 62.300 0.265 0.000 0.893 109 V CB 2.143 34.175 31.823 0.349 0.000 0.999 109 V HN 0.841 nan 8.190 nan 0.000 0.426 110 K N 3.375 123.808 120.400 0.055 0.000 2.183 110 K HA 0.685 5.005 4.320 0.001 0.000 0.274 110 K C -1.215 175.211 176.600 -0.290 0.000 1.009 110 K CA -0.357 55.831 56.287 -0.166 0.000 0.888 110 K CB 1.604 33.922 32.500 -0.302 0.000 1.078 110 K HN 0.478 nan 8.250 nan 0.000 0.459 111 V N 5.148 124.867 119.914 -0.325 0.000 2.472 111 V HA 0.244 4.364 4.120 0.001 0.000 0.290 111 V C -0.993 174.719 176.094 -0.636 0.000 1.037 111 V CA -0.730 61.333 62.300 -0.396 0.000 0.908 111 V CB 1.055 32.643 31.823 -0.392 0.000 0.985 111 V HN 0.650 nan 8.190 nan 0.000 0.454 112 Y N 4.403 124.522 120.300 -0.302 0.000 2.454 112 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 112 Y C -0.029 175.714 175.900 -0.262 0.000 0.970 112 Y CA -0.279 57.706 58.100 -0.192 0.000 1.204 112 Y CB 0.392 38.806 38.460 -0.076 0.000 1.122 112 Y HN 0.462 nan 8.280 nan 0.000 0.514 113 F N 1.485 121.505 119.950 0.116 0.000 2.378 113 F HA 0.335 4.862 4.527 0.001 0.000 0.325 113 F C 0.586 176.448 175.800 0.104 0.000 1.097 113 F CA -1.670 56.385 58.000 0.090 0.000 1.079 113 F CB 0.688 39.719 39.000 0.053 0.000 1.240 113 F HN 0.231 nan 8.300 nan 0.000 0.519 114 K N 2.746 123.326 120.400 0.299 0.000 2.359 114 K HA -0.229 4.092 4.320 0.001 0.000 0.242 114 K C 0.248 176.941 176.600 0.155 0.000 1.098 114 K CA 0.541 56.938 56.287 0.183 0.000 1.164 114 K CB -0.469 32.120 32.500 0.147 0.000 0.720 114 K HN 0.690 nan 8.250 nan 0.000 0.500 123 G N 0.215 108.901 108.800 -0.191 0.000 4.073 123 G HA2 0.493 4.454 3.960 0.001 0.000 0.183 123 G HA3 0.493 4.454 3.960 0.001 0.000 0.183 123 G C 1.480 176.342 174.900 -0.064 0.000 0.873 123 G CA 1.482 46.527 45.100 -0.092 0.000 0.937 123 G HN 2.579 nan 8.290 nan 0.000 0.344 124 G N 1.429 110.175 108.800 -0.091 0.000 2.361 124 G HA2 -0.334 3.626 3.960 0.001 0.000 0.294 124 G HA3 -0.334 3.626 3.960 0.001 0.000 0.294 124 G C 1.123 176.076 174.900 0.087 0.000 1.004 124 G CA 1.887 47.035 45.100 0.080 0.000 0.870 124 G HN 0.881 nan 8.290 nan 0.000 0.510 125 K N -1.022 119.407 120.400 0.048 0.000 2.057 125 K HA 0.059 4.379 4.320 0.001 0.000 0.207 125 K C 2.319 178.971 176.600 0.087 0.000 1.049 125 K CA 1.811 58.132 56.287 0.057 0.000 0.931 125 K CB -0.313 32.206 32.500 0.032 0.000 0.714 125 K HN 0.427 nan 8.250 nan 0.000 0.440 126 M N 1.240 120.892 119.600 0.086 0.000 2.099 126 M HA 0.004 4.485 4.480 0.001 0.000 0.262 126 M C -1.154 175.192 176.300 0.075 0.000 1.067 126 M CA 1.115 56.467 55.300 0.086 0.000 1.124 126 M CB -0.868 31.813 32.600 0.134 0.000 1.353 126 M HN -0.060 nan 8.290 nan 0.000 0.410 127 P HA -0.163 nan 4.420 nan 0.000 0.217 127 P C 1.349 178.634 177.300 -0.025 0.000 1.150 127 P CA 1.321 64.440 63.100 0.032 0.000 0.832 127 P CB -0.204 31.568 31.700 0.120 0.000 0.787 128 Q N -1.661 118.147 119.800 0.013 0.000 2.119 128 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 128 Q C 2.041 178.045 176.000 0.007 0.000 0.972 128 Q CA 1.196 56.991 55.803 -0.014 0.000 0.847 128 Q CB -0.565 28.175 28.738 0.004 0.000 0.903 128 Q HN 0.193 nan 8.270 nan 0.000 0.433 129 Y N 0.754 121.011 120.300 -0.072 0.000 2.145 129 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 129 Y C 1.775 177.600 175.900 -0.126 0.000 1.145 129 Y CA 1.699 59.755 58.100 -0.073 0.000 1.148 129 Y CB -0.106 38.313 38.460 -0.068 0.000 0.981 129 Y HN 0.097 nan 8.280 nan 0.000 0.507 130 L N -0.083 121.091 121.223 -0.082 0.000 2.046 130 L HA -0.225 4.116 4.340 0.001 0.000 0.208 130 L C 2.457 179.111 176.870 -0.358 0.000 1.077 130 L CA 1.821 56.394 54.840 -0.444 0.000 0.747 130 L CB -0.652 40.743 42.059 -1.107 0.000 0.896 130 L HN 0.197 nan 8.230 nan 0.000 0.432 131 E N 0.641 120.765 120.200 -0.126 0.000 2.118 131 E HA -0.218 4.132 4.350 0.001 0.000 0.195 131 E C 1.672 178.305 176.600 0.056 0.000 0.992 131 E CA 1.371 57.859 56.400 0.147 0.000 0.804 131 E CB -0.023 29.734 29.700 0.095 0.000 0.741 131 E HN 0.366 nan 8.360 nan 0.000 0.458 132 N N -0.391 118.260 118.700 -0.083 0.000 2.398 132 N HA 0.052 4.792 4.740 0.001 0.000 0.188 132 N C -0.181 175.216 175.510 -0.189 0.000 1.122 132 N CA 0.203 53.176 53.050 -0.127 0.000 0.866 132 N CB 0.078 38.459 38.487 -0.176 0.000 0.970 132 N HN 0.282 nan 8.380 nan 0.000 0.462 133 M N 0.819 120.306 119.600 -0.189 0.000 2.242 133 M HA 0.108 4.589 4.480 0.001 0.000 0.344 133 M C 0.146 176.427 176.300 -0.032 0.000 1.140 133 M CA 0.025 55.238 55.300 -0.145 0.000 1.160 133 M CB 0.596 33.159 32.600 -0.062 0.000 1.491 133 M HN -0.111 nan 8.290 nan 0.000 0.459 134 N N 1.981 120.668 118.700 -0.023 0.000 2.492 134 N HA 0.379 5.119 4.740 0.001 0.000 0.289 134 N C -0.503 175.017 175.510 0.017 0.000 1.133 134 N CA -0.543 52.508 53.050 0.001 0.000 0.961 134 N CB 1.063 39.548 38.487 -0.003 0.000 1.186 134 N HN 0.466 nan 8.380 nan 0.000 0.493 135 I N 0.994 121.569 120.570 0.009 0.000 2.845 135 I HA -0.068 4.102 4.170 0.001 0.000 0.296 135 I C 1.748 177.878 176.117 0.020 0.000 1.216 135 I CA 1.162 62.463 61.300 0.003 0.000 1.438 135 I CB -0.560 37.433 38.000 -0.012 0.000 1.342 135 I HN 0.881 nan 8.210 nan 0.000 0.577 136 G N 5.028 113.848 108.800 0.034 0.000 2.241 136 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 136 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 136 G C 0.198 175.147 174.900 0.081 0.000 0.998 136 G CA -0.122 45.009 45.100 0.051 0.000 0.621 136 G HN 0.547 nan 8.290 nan 0.000 0.519 137 D N 1.652 122.106 120.400 0.090 0.000 2.382 137 D HA 0.510 5.150 4.640 0.001 0.000 0.240 137 D C 1.098 177.516 176.300 0.196 0.000 1.146 137 D CA 1.177 55.249 54.000 0.121 0.000 0.897 137 D CB 1.168 42.029 40.800 0.101 0.000 1.197 137 D HN 0.543 nan 8.370 nan 0.000 0.432 138 T N -1.373 113.303 114.554 0.203 0.000 2.918 138 T HA 0.743 5.093 4.350 0.001 0.000 0.286 138 T C -0.011 174.841 174.700 0.253 0.000 1.026 138 T CA -0.884 61.360 62.100 0.241 0.000 1.031 138 T CB 1.279 70.249 68.868 0.170 0.000 1.046 138 T HN 0.355 nan 8.240 nan 0.000 0.479 139 I N 0.380 121.096 120.570 0.244 0.000 2.802 139 I HA 0.412 4.583 4.170 0.001 0.000 0.298 139 I C -0.987 175.195 176.117 0.108 0.000 1.176 139 I CA -0.979 60.388 61.300 0.111 0.000 1.025 139 I CB 2.413 40.433 38.000 0.032 0.000 1.243 139 I HN 0.784 nan 8.210 nan 0.000 0.424 140 E N 5.406 125.621 120.200 0.026 0.000 2.289 140 E HA 0.314 4.664 4.350 0.001 0.000 0.278 140 E C -1.585 175.052 176.600 0.062 0.000 1.032 140 E CA -0.048 56.410 56.400 0.096 0.000 0.854 140 E CB 0.962 30.680 29.700 0.030 0.000 1.046 140 E HN 0.221 nan 8.360 nan 0.000 0.409 141 F N 2.476 122.437 119.950 0.019 0.000 2.480 141 F HA 0.487 5.014 4.527 0.000 0.000 0.329 141 F C 0.448 176.354 175.800 0.176 0.000 1.091 141 F CA -0.695 57.334 58.000 0.049 0.000 0.972 141 F CB 1.418 40.417 39.000 -0.001 0.000 1.150 141 F HN 0.363 nan 8.300 nan 0.000 0.467 142 R N 1.299 122.008 120.500 0.348 0.000 2.739 142 R HA 0.945 5.286 4.340 0.001 0.000 0.271 142 R C -0.912 175.561 176.300 0.289 0.000 1.010 142 R CA -0.997 55.296 56.100 0.322 0.000 0.897 142 R CB 2.130 32.564 30.300 0.222 0.000 1.236 142 R HN 0.930 nan 8.270 nan 0.000 0.466 143 G N 0.662 109.603 108.800 0.236 0.000 2.356 143 G HA2 0.225 4.186 3.960 0.001 0.000 0.288 143 G HA3 0.225 4.186 3.960 0.001 0.000 0.288 143 G C -3.213 171.753 174.900 0.111 0.000 1.302 143 G CA -0.908 44.282 45.100 0.151 0.000 0.887 143 G HN 0.530 nan 8.290 nan 0.000 0.521 144 P HA 0.334 nan 4.420 nan 0.000 0.276 144 P C -0.956 176.322 177.300 -0.038 0.000 1.244 144 P CA -0.304 62.793 63.100 -0.004 0.000 0.801 144 P CB 1.276 32.968 31.700 -0.012 0.000 1.006 145 N N -0.464 118.117 118.700 -0.199 0.000 2.329 145 N HA 0.628 5.368 4.740 0.001 0.000 0.282 145 N C -0.732 174.528 175.510 -0.418 0.000 1.198 145 N CA -0.200 52.713 53.050 -0.228 0.000 0.790 145 N CB 2.528 40.982 38.487 -0.054 0.000 1.579 145 N HN 0.749 nan 8.380 nan 0.000 0.475 146 G N 0.247 109.010 108.800 -0.062 0.000 2.351 146 G HA2 0.026 3.986 3.960 0.001 0.000 0.472 146 G HA3 0.026 3.986 3.960 0.001 0.000 0.472 146 G C -0.108 174.893 174.900 0.169 0.000 1.570 146 G CA -0.790 44.410 45.100 0.166 0.000 0.921 146 G HN 0.408 nan 8.290 nan 0.000 0.674 147 L N 0.568 121.953 121.223 0.270 0.000 2.558 147 L HA 0.366 4.706 4.340 0.001 0.000 0.225 147 L C 1.172 178.043 176.870 0.002 0.000 1.128 147 L CA 0.392 55.345 54.840 0.187 0.000 0.868 147 L CB 0.073 42.318 42.059 0.310 0.000 1.006 147 L HN 0.490 nan 8.230 nan 0.000 0.454 148 L N 0.372 121.493 121.223 -0.169 0.000 2.341 148 L HA 0.630 4.970 4.340 0.001 0.000 0.278 148 L C -1.143 175.676 176.870 -0.084 0.000 1.005 148 L CA -0.473 54.114 54.840 -0.423 0.000 0.818 148 L CB 2.130 43.408 42.059 -1.302 0.000 1.259 148 L HN -0.347 nan 8.230 nan 0.000 0.418 149 V N 4.436 124.343 119.914 -0.011 0.000 2.577 149 V HA 0.256 4.376 4.120 0.001 0.000 0.303 149 V C -1.216 174.908 176.094 0.049 0.000 1.042 149 V CA -0.579 61.744 62.300 0.038 0.000 0.872 149 V CB 1.736 33.553 31.823 -0.011 0.000 0.998 149 V HN 0.603 nan 8.190 nan 0.000 0.423 150 Y N 3.637 123.857 120.300 -0.135 0.000 2.452 150 Y HA 0.284 4.835 4.550 0.001 0.000 0.348 150 Y C 1.226 176.937 175.900 -0.316 0.000 0.985 150 Y CA -0.179 57.657 58.100 -0.439 0.000 1.214 150 Y CB 1.183 39.389 38.460 -0.424 0.000 1.136 150 Y HN 0.722 nan 8.280 nan 0.000 0.523 151 Q N 4.519 123.891 119.800 -0.714 0.000 2.403 151 Q HA 0.269 4.609 4.340 0.001 0.000 0.203 151 Q C 0.695 176.249 176.000 -0.742 0.000 0.932 151 Q CA 0.435 55.905 55.803 -0.555 0.000 0.945 151 Q CB 0.260 28.792 28.738 -0.344 0.000 1.045 151 Q HN 1.052 nan 8.270 nan 0.000 0.511 152 G N 1.384 109.280 108.800 -1.508 0.000 2.662 152 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 152 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 152 G C -0.662 173.833 174.900 -0.675 0.000 1.271 152 G CA -0.631 43.797 45.100 -1.120 0.000 0.816 152 G HN 0.074 nan 8.290 nan 0.000 0.608 153 K N -1.065 119.169 120.400 -0.277 0.000 3.035 153 K HA -0.203 4.117 4.320 0.001 0.000 0.262 153 K C 1.679 178.277 176.600 -0.002 0.000 1.024 153 K CA 2.268 58.505 56.287 -0.083 0.000 0.748 153 K CB -1.806 30.640 32.500 -0.091 0.000 1.247 153 K HN 2.845 nan 8.250 nan 0.000 0.482 154 G N -0.272 108.611 108.800 0.139 0.000 2.184 154 G HA2 -0.362 3.598 3.960 0.001 0.000 0.264 154 G HA3 -0.362 3.598 3.960 0.001 0.000 0.264 154 G C 0.009 175.018 174.900 0.182 0.000 0.975 154 G CA 0.848 46.116 45.100 0.281 0.000 0.642 154 G HN 0.367 nan 8.290 nan 0.000 0.536 155 K N 0.133 120.444 120.400 -0.148 0.000 2.285 155 K HA 0.519 4.839 4.320 0.001 0.000 0.286 155 K C -0.783 175.633 176.600 -0.307 0.000 1.072 155 K CA -0.188 56.005 56.287 -0.156 0.000 0.913 155 K CB 0.422 32.798 32.500 -0.206 0.000 1.067 155 K HN 0.129 nan 8.250 nan 0.000 0.479 156 F N 1.178 121.161 119.950 0.054 0.000 2.458 156 F HA 0.372 4.899 4.527 0.001 0.000 0.336 156 F C 0.298 176.081 175.800 -0.029 0.000 1.114 156 F CA -0.831 57.197 58.000 0.046 0.000 0.987 156 F CB 1.786 40.811 39.000 0.042 0.000 1.130 156 F HN 0.431 nan 8.300 nan 0.000 0.458 157 A N 5.647 128.524 122.820 0.095 0.000 2.256 157 A HA 0.779 5.099 4.320 0.001 0.000 0.317 157 A C -0.745 176.843 177.584 0.007 0.000 1.318 157 A CA -0.451 51.603 52.037 0.030 0.000 0.894 157 A CB 0.016 19.007 19.000 -0.015 0.000 1.165 157 A HN 0.740 nan 8.150 nan 0.000 0.525 158 I N 2.951 123.520 120.570 -0.000 0.000 2.418 158 I HA 0.352 4.522 4.170 0.001 0.000 0.287 158 I C 0.096 176.225 176.117 0.020 0.000 1.008 158 I CA -0.455 60.820 61.300 -0.042 0.000 1.104 158 I CB 1.831 39.791 38.000 -0.066 0.000 1.264 158 I HN 0.662 nan 8.210 nan 0.000 0.438 159 R N 3.868 124.392 120.500 0.040 0.000 2.349 159 R HA 0.506 4.846 4.340 0.001 0.000 0.299 159 R C 0.944 177.296 176.300 0.087 0.000 1.027 159 R CA -0.365 55.769 56.100 0.056 0.000 0.958 159 R CB 1.598 31.930 30.300 0.052 0.000 1.047 159 R HN 0.800 nan 8.270 nan 0.000 0.468 160 A N 2.445 125.303 122.820 0.063 0.000 1.933 160 A HA -0.136 4.184 4.320 0.001 0.000 0.218 160 A C 0.195 177.814 177.584 0.058 0.000 1.175 160 A CA 1.730 53.802 52.037 0.058 0.000 0.628 160 A CB -0.422 18.600 19.000 0.037 0.000 0.814 160 A HN 0.881 nan 8.150 nan 0.000 0.444 161 D N -4.212 116.220 120.400 0.054 0.000 2.692 161 D HA 0.244 4.885 4.640 0.001 0.000 0.290 161 D C 0.234 176.564 176.300 0.049 0.000 1.281 161 D CA -0.255 53.776 54.000 0.051 0.000 0.804 161 D CB 0.215 41.035 40.800 0.033 0.000 1.331 161 D HN 0.060 nan 8.370 nan 0.000 0.432 162 K N -0.475 119.953 120.400 0.048 0.000 2.360 162 K HA -0.097 4.223 4.320 0.001 0.000 0.201 162 K C 0.934 177.551 176.600 0.028 0.000 1.046 162 K CA 0.674 56.986 56.287 0.041 0.000 0.940 162 K CB -0.149 32.374 32.500 0.039 0.000 0.748 162 K HN 0.110 nan 8.250 nan 0.000 0.465 163 K N 0.907 121.320 120.400 0.023 0.000 2.367 163 K HA 0.187 4.507 4.320 0.001 0.000 0.194 163 K C 0.015 176.625 176.600 0.016 0.000 1.027 163 K CA 0.130 56.426 56.287 0.016 0.000 1.075 163 K CB 0.862 33.369 32.500 0.012 0.000 0.845 163 K HN 0.034 nan 8.250 nan 0.000 0.529 164 S N 1.774 117.486 115.700 0.020 0.000 2.617 164 S HA 0.296 4.767 4.470 0.001 0.000 0.283 164 S C 0.104 174.715 174.600 0.018 0.000 1.189 164 S CA -0.797 57.415 58.200 0.019 0.000 1.036 164 S CB 1.116 64.330 63.200 0.023 0.000 1.014 164 S HN 0.129 nan 8.310 nan 0.000 0.522 165 N N 3.535 122.243 118.700 0.013 0.000 2.520 165 N HA 0.247 4.988 4.740 0.001 0.000 0.273 165 N C -2.390 173.128 175.510 0.013 0.000 1.155 165 N CA -1.119 51.938 53.050 0.010 0.000 0.967 165 N CB 0.172 38.663 38.487 0.006 0.000 1.092 165 N HN 0.388 nan 8.380 nan 0.000 0.457 166 P HA 0.041 nan 4.420 nan 0.000 0.269 166 P C -0.388 176.920 177.300 0.014 0.000 1.209 166 P CA -0.171 62.936 63.100 0.013 0.000 0.776 166 P CB 0.809 32.511 31.700 0.004 0.000 0.876 167 V N 4.101 124.027 119.914 0.021 0.000 2.385 167 V HA 0.084 4.204 4.120 0.001 0.000 0.269 167 V C 0.581 176.693 176.094 0.030 0.000 1.043 167 V CA -0.416 61.898 62.300 0.024 0.000 0.906 167 V CB 1.293 33.133 31.823 0.028 0.000 0.995 167 V HN 0.269 nan 8.190 nan 0.000 0.467 168 V N 6.836 126.766 119.914 0.026 0.000 2.465 168 V HA 0.566 4.687 4.120 0.001 0.000 0.279 168 V C 0.210 176.334 176.094 0.049 0.000 1.045 168 V CA -0.506 61.814 62.300 0.033 0.000 0.938 168 V CB 1.340 33.166 31.823 0.007 0.000 0.986 168 V HN 0.872 nan 8.190 nan 0.000 0.467 169 R N 2.346 122.899 120.500 0.088 0.000 2.604 169 R HA 0.555 4.896 4.340 0.001 0.000 0.281 169 R C -1.115 175.276 176.300 0.151 0.000 1.020 169 R CA -0.434 55.726 56.100 0.099 0.000 0.899 169 R CB 2.241 32.596 30.300 0.091 0.000 1.205 169 R HN 0.738 nan 8.270 nan 0.000 0.450 170 T N 3.598 118.225 114.554 0.122 0.000 2.795 170 T HA 0.431 4.782 4.350 0.001 0.000 0.282 170 T C -0.153 174.649 174.700 0.170 0.000 0.980 170 T CA -0.572 61.618 62.100 0.149 0.000 1.012 170 T CB 1.281 70.203 68.868 0.091 0.000 0.936 170 T HN 0.425 nan 8.240 nan 0.000 0.457 171 V N 1.326 121.387 119.914 0.245 0.000 3.113 171 V HA 0.655 4.776 4.120 0.001 0.000 0.316 171 V C 0.351 176.575 176.094 0.217 0.000 1.125 171 V CA -0.957 61.466 62.300 0.205 0.000 1.026 171 V CB 2.239 34.182 31.823 0.200 0.000 1.080 171 V HN 0.743 nan 8.190 nan 0.000 0.444 172 K N 0.011 120.519 120.400 0.179 0.000 2.370 172 K HA 0.380 4.701 4.320 0.001 0.000 0.194 172 K C 0.188 176.919 176.600 0.219 0.000 1.070 172 K CA 0.316 56.714 56.287 0.186 0.000 0.998 172 K CB 0.931 33.517 32.500 0.142 0.000 0.911 172 K HN 0.684 nan 8.250 nan 0.000 0.533 173 S N 1.024 116.848 115.700 0.207 0.000 2.532 173 S HA 0.394 4.864 4.470 0.001 0.000 0.299 173 S C -0.817 173.903 174.600 0.199 0.000 1.105 173 S CA -0.714 57.640 58.200 0.257 0.000 1.018 173 S CB 2.556 65.865 63.200 0.182 0.000 1.021 173 S HN -0.144 nan 8.310 nan 0.000 0.483 174 V N 2.674 122.742 119.914 0.256 0.000 2.376 174 V HA 0.614 4.734 4.120 0.001 0.000 0.287 174 V C 0.696 176.911 176.094 0.202 0.000 1.015 174 V CA -0.651 61.735 62.300 0.143 0.000 0.834 174 V CB 1.299 33.198 31.823 0.126 0.000 1.001 174 V HN 0.951 nan 8.190 nan 0.000 0.428 175 G N 4.726 113.582 108.800 0.092 0.000 2.395 175 G HA2 0.677 4.637 3.960 0.001 0.000 0.283 175 G HA3 0.677 4.637 3.960 0.001 0.000 0.283 175 G C -0.659 174.296 174.900 0.092 0.000 1.178 175 G CA -0.493 44.666 45.100 0.097 0.000 0.837 175 G HN 0.574 nan 8.290 nan 0.000 0.518 176 M N 1.703 121.390 119.600 0.145 0.000 2.267 176 M HA 0.392 4.872 4.480 0.001 0.000 0.289 176 M C -0.965 175.423 176.300 0.145 0.000 1.043 176 M CA -0.290 55.093 55.300 0.138 0.000 0.928 176 M CB 2.773 35.462 32.600 0.148 0.000 1.613 176 M HN 0.240 nan 8.290 nan 0.000 0.450 177 I N 2.570 123.219 120.570 0.131 0.000 2.382 177 I HA 0.735 4.905 4.170 0.001 0.000 0.286 177 I C -0.363 175.850 176.117 0.161 0.000 1.002 177 I CA -0.635 60.755 61.300 0.150 0.000 1.135 177 I CB 1.620 39.686 38.000 0.110 0.000 1.288 177 I HN 0.758 nan 8.210 nan 0.000 0.448 178 A N 4.504 127.452 122.820 0.213 0.000 2.355 178 A HA 0.878 5.199 4.320 0.001 0.000 0.317 178 A C -0.184 177.639 177.584 0.399 0.000 1.094 178 A CA -0.611 51.555 52.037 0.216 0.000 0.764 178 A CB 1.600 20.615 19.000 0.025 0.000 1.230 178 A HN 0.790 nan 8.150 nan 0.000 0.448 179 G N 0.681 109.658 108.800 0.296 0.000 2.487 179 G HA2 0.623 4.583 3.960 0.001 0.000 0.314 179 G HA3 0.623 4.583 3.960 0.001 0.000 0.314 179 G C 0.638 175.715 174.900 0.295 0.000 1.267 179 G CA 0.442 45.704 45.100 0.271 0.000 0.937 179 G HN 2.108 nan 8.290 nan 0.000 0.481 180 G N 2.301 111.292 108.800 0.319 0.000 2.651 180 G HA2 -0.302 3.658 3.960 0.001 0.000 0.315 180 G HA3 -0.302 3.658 3.960 0.001 0.000 0.315 180 G C 1.748 176.855 174.900 0.345 0.000 1.258 180 G CA 1.696 46.959 45.100 0.271 0.000 1.002 180 G HN 1.887 nan 8.290 nan 0.000 0.551 181 T N -0.645 114.026 114.554 0.194 0.000 3.025 181 T HA 0.199 4.550 4.350 0.001 0.000 0.270 181 T C 2.345 177.094 174.700 0.082 0.000 1.126 181 T CA 1.570 63.754 62.100 0.139 0.000 1.105 181 T CB -0.540 68.394 68.868 0.109 0.000 0.884 181 T HN 1.778 nan 8.240 nan 0.000 0.522 182 G N 1.087 109.948 108.800 0.101 0.000 2.586 182 G HA2 -0.039 3.921 3.960 0.001 0.000 0.215 182 G HA3 -0.039 3.921 3.960 0.001 0.000 0.215 182 G C 1.219 176.089 174.900 -0.049 0.000 1.128 182 G CA 0.420 45.537 45.100 0.027 0.000 0.774 182 G HN 0.559 nan 8.290 nan 0.000 0.543 183 I N 1.880 122.417 120.570 -0.055 0.000 2.493 183 I HA -0.103 4.067 4.170 0.001 0.000 0.254 183 I C 2.972 178.958 176.117 -0.218 0.000 1.160 183 I CA 1.945 63.065 61.300 -0.300 0.000 1.445 183 I CB -0.390 37.285 38.000 -0.542 0.000 1.086 183 I HN 0.230 nan 8.210 nan 0.000 0.433 184 T N -1.423 113.052 114.554 -0.132 0.000 2.746 184 T HA -0.007 4.343 4.350 0.001 0.000 0.267 184 T C -0.211 174.361 174.700 -0.214 0.000 1.039 184 T CA 1.196 63.223 62.100 -0.123 0.000 1.142 184 T CB -1.944 66.902 68.868 -0.037 0.000 0.866 184 T HN 0.208 nan 8.240 nan 0.000 0.444 185 P HA 0.053 nan 4.420 nan 0.000 0.219 185 P C 1.750 178.753 177.300 -0.496 0.000 1.150 185 P CA 0.878 63.592 63.100 -0.644 0.000 0.814 185 P CB -0.132 30.733 31.700 -1.390 0.000 0.787 186 M N -1.598 117.799 119.600 -0.338 0.000 2.123 186 M HA -0.046 4.434 4.480 0.001 0.000 0.263 186 M C 2.052 178.243 176.300 -0.182 0.000 1.069 186 M CA 1.342 56.538 55.300 -0.173 0.000 1.133 186 M CB -1.926 30.597 32.600 -0.128 0.000 1.356 186 M HN -0.028 nan 8.290 nan 0.000 0.415 187 L N 0.866 121.966 121.223 -0.205 0.000 2.079 187 L HA -0.202 4.139 4.340 0.001 0.000 0.210 187 L C 2.579 179.348 176.870 -0.169 0.000 1.081 187 L CA 1.894 56.615 54.840 -0.197 0.000 0.752 187 L CB -0.869 41.099 42.059 -0.151 0.000 0.896 187 L HN 0.434 nan 8.230 nan 0.000 0.433 188 Q N -1.091 118.627 119.800 -0.138 0.000 2.096 188 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 188 Q C 2.078 178.022 176.000 -0.093 0.000 0.982 188 Q CA 2.455 58.202 55.803 -0.095 0.000 0.850 188 Q CB -0.044 28.651 28.738 -0.073 0.000 0.901 188 Q HN 0.476 nan 8.270 nan 0.000 0.422 189 V N 0.862 120.716 119.914 -0.100 0.000 2.307 189 V HA -0.263 3.857 4.120 0.001 0.000 0.245 189 V C 2.318 178.284 176.094 -0.213 0.000 1.045 189 V CA 1.568 63.794 62.300 -0.125 0.000 1.024 189 V CB -0.485 31.308 31.823 -0.051 0.000 0.651 189 V HN 0.365 nan 8.190 nan 0.000 0.449 190 I N -0.250 120.175 120.570 -0.241 0.000 2.163 190 I HA -0.302 3.869 4.170 0.001 0.000 0.243 190 I C 2.767 178.680 176.117 -0.339 0.000 1.085 190 I CA 1.807 62.888 61.300 -0.366 0.000 1.347 190 I CB -0.451 37.181 38.000 -0.613 0.000 1.044 190 I HN 0.203 nan 8.210 nan 0.000 0.408 191 R N 0.526 120.866 120.500 -0.267 0.000 2.096 191 R HA -0.118 4.223 4.340 0.001 0.000 0.235 191 R C 2.453 178.661 176.300 -0.154 0.000 1.127 191 R CA 1.361 57.336 56.100 -0.209 0.000 0.968 191 R CB -0.430 29.786 30.300 -0.139 0.000 0.861 191 R HN 0.398 nan 8.270 nan 0.000 0.440 192 A N 0.571 123.327 122.820 -0.107 0.000 1.902 192 A HA -0.115 4.206 4.320 0.001 0.000 0.217 192 A C 2.323 179.901 177.584 -0.011 0.000 1.181 192 A CA 1.360 53.382 52.037 -0.025 0.000 0.623 192 A CB -0.510 18.535 19.000 0.075 0.000 0.818 192 A HN 0.109 nan 8.150 nan 0.000 0.443 193 V N 0.313 120.187 119.914 -0.067 0.000 2.261 193 V HA -0.251 3.869 4.120 0.001 0.000 0.246 193 V C 2.551 178.573 176.094 -0.121 0.000 1.047 193 V CA 1.980 64.253 62.300 -0.045 0.000 1.015 193 V CB -0.791 30.958 31.823 -0.124 0.000 0.642 193 V HN 0.572 nan 8.190 nan 0.000 0.446 194 L N -0.058 121.022 121.223 -0.239 0.000 2.141 194 L HA -0.182 4.159 4.340 0.001 0.000 0.209 194 L C 2.540 179.212 176.870 -0.331 0.000 1.094 194 L CA 1.693 56.285 54.840 -0.414 0.000 0.763 194 L CB -0.685 40.959 42.059 -0.692 0.000 0.908 194 L HN 0.366 nan 8.230 nan 0.000 0.437 195 K N 0.208 120.489 120.400 -0.198 0.000 2.147 195 K HA -0.174 4.146 4.320 0.001 0.000 0.205 195 K C 0.561 177.119 176.600 -0.069 0.000 1.049 195 K CA 0.949 57.171 56.287 -0.107 0.000 0.936 195 K CB 0.085 32.540 32.500 -0.075 0.000 0.722 195 K HN 0.067 nan 8.250 nan 0.000 0.446 196 D N 1.130 121.486 120.400 -0.074 0.000 2.411 196 D HA 0.081 4.721 4.640 0.001 0.000 0.225 196 D C -1.728 174.526 176.300 -0.077 0.000 1.156 196 D CA -2.588 51.374 54.000 -0.064 0.000 0.874 196 D CB 1.597 42.361 40.800 -0.060 0.000 1.034 196 D HN 0.061 nan 8.370 nan 0.000 0.502 197 P HA -0.097 nan 4.420 nan 0.000 0.223 197 P C 0.237 177.468 177.300 -0.115 0.000 1.144 197 P CA 0.636 63.710 63.100 -0.043 0.000 0.783 197 P CB 0.503 32.199 31.700 -0.005 0.000 0.771 198 N N -0.357 118.249 118.700 -0.156 0.000 2.214 198 N HA 0.020 4.760 4.740 0.001 0.000 0.214 198 N C 0.056 175.298 175.510 -0.446 0.000 1.132 198 N CA 0.149 53.035 53.050 -0.273 0.000 0.856 198 N CB 0.054 38.473 38.487 -0.113 0.000 1.020 198 N HN 0.144 nan 8.380 nan 0.000 0.509 199 D N 0.566 120.777 120.400 -0.314 0.000 2.347 199 D HA 0.070 4.711 4.640 0.001 0.000 0.235 199 D C 0.640 176.794 176.300 -0.244 0.000 1.149 199 D CA -0.157 53.724 54.000 -0.199 0.000 0.850 199 D CB 0.488 41.261 40.800 -0.045 0.000 1.061 199 D HN 0.160 nan 8.370 nan 0.000 0.487 200 H N 2.175 121.287 119.070 0.069 0.000 2.539 200 H HA 0.056 4.612 4.556 0.001 0.000 0.267 200 H C 0.286 175.672 175.328 0.097 0.000 0.982 200 H CA 0.235 56.328 56.048 0.075 0.000 1.146 200 H CB 0.229 30.030 29.762 0.066 0.000 1.382 200 H HN 0.290 nan 8.280 nan 0.000 0.577 201 T N 2.050 116.714 114.554 0.183 0.000 2.934 201 T HA 0.129 4.480 4.350 0.001 0.000 0.306 201 T C 0.547 175.338 174.700 0.152 0.000 1.042 201 T CA 0.030 62.245 62.100 0.192 0.000 1.145 201 T CB 1.358 70.349 68.868 0.205 0.000 0.982 201 T HN -0.093 nan 8.240 nan 0.000 0.544 202 V N 3.060 123.084 119.914 0.184 0.000 2.459 202 V HA 0.307 4.427 4.120 0.001 0.000 0.295 202 V C 0.166 176.360 176.094 0.166 0.000 1.029 202 V CA -0.867 61.506 62.300 0.123 0.000 0.874 202 V CB 1.441 33.332 31.823 0.114 0.000 0.985 202 V HN 1.057 nan 8.190 nan 0.000 0.438 203 C N 5.096 124.453 119.300 0.095 0.000 2.319 203 C HA 0.653 5.113 4.460 0.001 0.000 0.335 203 C C -0.605 174.491 174.990 0.176 0.000 1.274 203 C CA -0.915 58.224 59.018 0.202 0.000 1.806 203 C CB 0.004 27.828 27.740 0.141 0.000 2.329 203 C HN 0.749 nan 8.230 nan 0.000 0.524 204 Y N 2.888 123.309 120.300 0.201 0.000 2.328 204 Y HA 0.599 5.149 4.550 0.000 0.000 0.333 204 Y C -0.095 175.916 175.900 0.185 0.000 0.958 204 Y CA -0.772 57.431 58.100 0.171 0.000 1.167 204 Y CB 0.963 39.497 38.460 0.123 0.000 1.151 204 Y HN 0.533 nan 8.280 nan 0.000 0.470 205 L N 5.386 126.797 121.223 0.313 0.000 2.307 205 L HA 0.685 5.026 4.340 0.001 0.000 0.284 205 L C -1.614 175.399 176.870 0.239 0.000 1.023 205 L CA -0.916 54.087 54.840 0.271 0.000 0.810 205 L CB 1.385 43.639 42.059 0.325 0.000 1.231 205 L HN 0.565 nan 8.230 nan 0.000 0.423 206 L N 6.164 127.545 121.223 0.263 0.000 2.353 206 L HA 0.519 4.860 4.340 0.001 0.000 0.270 206 L C -1.734 175.355 176.870 0.365 0.000 1.003 206 L CA -0.141 54.885 54.840 0.310 0.000 0.862 206 L CB 0.872 43.104 42.059 0.290 0.000 1.221 206 L HN 0.542 nan 8.230 nan 0.000 0.430 207 F N 5.070 125.115 119.950 0.158 0.000 2.388 207 F HA 0.791 5.318 4.527 0.001 0.000 0.358 207 F C -0.090 175.838 175.800 0.214 0.000 1.122 207 F CA -1.287 56.826 58.000 0.189 0.000 1.056 207 F CB 1.201 40.342 39.000 0.233 0.000 1.155 207 F HN 0.636 nan 8.300 nan 0.000 0.461 208 A N 6.446 129.443 122.820 0.296 0.000 2.317 208 A HA 0.749 5.069 4.320 0.001 0.000 0.327 208 A C -0.699 176.812 177.584 -0.122 0.000 1.178 208 A CA -0.551 51.538 52.037 0.087 0.000 0.817 208 A CB 0.766 19.879 19.000 0.189 0.000 1.189 208 A HN 0.803 nan 8.150 nan 0.000 0.489 209 N N 0.425 119.023 118.700 -0.171 0.000 2.732 209 N HA 0.197 4.938 4.740 0.001 0.000 0.259 209 N C 0.154 175.612 175.510 -0.086 0.000 1.402 209 N CA -0.540 52.397 53.050 -0.188 0.000 0.829 209 N CB 1.587 39.840 38.487 -0.390 0.000 1.495 209 N HN 0.702 nan 8.380 nan 0.000 0.511 210 Q N -0.048 119.725 119.800 -0.044 0.000 2.224 210 Q HA -0.010 4.330 4.340 0.001 0.000 0.203 210 Q C 0.296 176.231 176.000 -0.108 0.000 0.970 210 Q CA 0.953 56.745 55.803 -0.018 0.000 0.865 210 Q CB 0.128 28.884 28.738 0.029 0.000 0.922 210 Q HN 0.665 nan 8.270 nan 0.000 0.445 211 S N -2.266 113.329 115.700 -0.175 0.000 2.636 211 S HA 0.132 4.602 4.470 0.001 0.000 0.268 211 S C 0.253 174.643 174.600 -0.351 0.000 1.159 211 S CA -0.794 57.239 58.200 -0.279 0.000 0.815 211 S CB 1.418 64.487 63.200 -0.218 0.000 1.130 211 S HN 0.192 nan 8.310 nan 0.000 0.471 212 E N 1.437 121.351 120.200 -0.477 0.000 2.085 212 E HA -0.239 4.111 4.350 0.001 0.000 0.194 212 E C 1.758 178.206 176.600 -0.253 0.000 0.994 212 E CA 1.769 57.904 56.400 -0.442 0.000 0.801 212 E CB -0.312 29.117 29.700 -0.452 0.000 0.743 212 E HN 0.696 nan 8.360 nan 0.000 0.453 213 K N -0.206 120.070 120.400 -0.208 0.000 2.360 213 K HA -0.138 4.182 4.320 0.001 0.000 0.201 213 K C 0.859 177.432 176.600 -0.045 0.000 1.046 213 K CA 1.615 57.820 56.287 -0.137 0.000 0.945 213 K CB 0.134 32.509 32.500 -0.207 0.000 0.750 213 K HN 0.059 nan 8.250 nan 0.000 0.464 214 D N 1.125 121.485 120.400 -0.066 0.000 2.340 214 D HA 0.098 4.738 4.640 0.001 0.000 0.220 214 D C 0.183 176.414 176.300 -0.114 0.000 1.039 214 D CA 0.196 54.196 54.000 0.001 0.000 0.866 214 D CB 0.129 40.929 40.800 0.000 0.000 0.913 214 D HN 0.296 nan 8.370 nan 0.000 0.523 215 I N 2.376 122.827 120.570 -0.199 0.000 2.455 215 I HA -0.049 4.121 4.170 0.001 0.000 0.303 215 I C 0.302 176.410 176.117 -0.015 0.000 1.180 215 I CA -0.519 60.603 61.300 -0.296 0.000 1.469 215 I CB -0.021 37.717 38.000 -0.437 0.000 1.480 215 I HN -0.169 nan 8.210 nan 0.000 0.669 216 L N 7.834 129.130 121.223 0.121 0.000 2.540 216 L HA 0.007 4.348 4.340 0.001 0.000 0.276 216 L C 0.873 177.932 176.870 0.315 0.000 1.212 216 L CA 0.477 55.458 54.840 0.234 0.000 0.893 216 L CB -0.017 42.214 42.059 0.286 0.000 1.138 216 L HN 0.558 nan 8.230 nan 0.000 0.491 217 L N 3.853 125.184 121.223 0.181 0.000 4.040 217 L HA -0.342 3.998 4.340 0.001 0.000 0.410 217 L C 1.874 178.859 176.870 0.192 0.000 1.187 217 L CA 0.914 55.847 54.840 0.155 0.000 0.956 217 L CB -1.413 40.721 42.059 0.126 0.000 2.022 217 L HN 0.802 nan 8.230 nan 0.000 0.897 218 R N 0.980 121.592 120.500 0.185 0.000 2.096 218 R HA -0.177 4.164 4.340 0.001 0.000 0.240 218 R C -0.532 175.868 176.300 0.167 0.000 1.139 218 R CA 2.345 58.557 56.100 0.187 0.000 0.952 218 R CB -0.459 29.867 30.300 0.043 0.000 0.854 218 R HN 0.326 nan 8.270 nan 0.000 0.436 219 P HA -0.124 nan 4.420 nan 0.000 0.215 219 P C 0.492 177.862 177.300 0.118 0.000 1.153 219 P CA 1.415 64.576 63.100 0.101 0.000 0.853 219 P CB 0.048 31.790 31.700 0.070 0.000 0.788 220 E N -0.542 119.728 120.200 0.116 0.000 2.051 220 E HA -0.133 4.217 4.350 0.001 0.000 0.192 220 E C 2.032 178.724 176.600 0.154 0.000 0.991 220 E CA 1.025 57.490 56.400 0.110 0.000 0.799 220 E CB -1.146 28.604 29.700 0.082 0.000 0.748 220 E HN 0.165 nan 8.360 nan 0.000 0.449 221 L N 0.729 122.074 121.223 0.204 0.000 2.012 221 L HA -0.228 4.113 4.340 0.001 0.000 0.210 221 L C 2.298 179.383 176.870 0.359 0.000 1.073 221 L CA 1.518 56.553 54.840 0.325 0.000 0.748 221 L CB -0.431 41.846 42.059 0.364 0.000 0.891 221 L HN 0.175 nan 8.230 nan 0.000 0.431 222 E N -0.402 119.950 120.200 0.254 0.000 2.150 222 E HA -0.257 4.094 4.350 0.001 0.000 0.193 222 E C 2.032 178.734 176.600 0.170 0.000 0.985 222 E CA 1.008 57.523 56.400 0.191 0.000 0.814 222 E CB 0.018 29.821 29.700 0.172 0.000 0.752 222 E HN 0.486 nan 8.360 nan 0.000 0.466 223 E N 1.022 121.322 120.200 0.167 0.000 2.072 223 E HA -0.152 4.199 4.350 0.001 0.000 0.190 223 E C 2.130 178.845 176.600 0.191 0.000 0.982 223 E CA 0.485 56.969 56.400 0.139 0.000 0.803 223 E CB 0.056 29.823 29.700 0.113 0.000 0.755 223 E HN 0.174 nan 8.360 nan 0.000 0.453 224 L N 0.679 122.057 121.223 0.259 0.000 2.012 224 L HA -0.207 4.134 4.340 0.001 0.000 0.210 224 L C 2.987 180.173 176.870 0.526 0.000 1.073 224 L CA 1.585 56.643 54.840 0.363 0.000 0.748 224 L CB -0.482 41.704 42.059 0.211 0.000 0.891 224 L HN 0.193 nan 8.230 nan 0.000 0.431 225 R N 0.575 121.383 120.500 0.513 0.000 2.081 225 R HA -0.171 4.169 4.340 0.001 0.000 0.235 225 R C 1.915 178.295 176.300 0.134 0.000 1.131 225 R CA 2.034 58.277 56.100 0.238 0.000 0.960 225 R CB -0.313 29.915 30.300 -0.120 0.000 0.856 225 R HN 0.513 nan 8.270 nan 0.000 0.436 226 N N -0.076 118.691 118.700 0.111 0.000 2.166 226 N HA -0.154 4.586 4.740 0.001 0.000 0.186 226 N C 1.142 176.656 175.510 0.006 0.000 1.019 226 N CA 1.370 54.452 53.050 0.052 0.000 0.856 226 N CB 0.045 38.563 38.487 0.052 0.000 0.993 226 N HN 0.430 nan 8.380 nan 0.000 0.426 227 E N -0.435 119.756 120.200 -0.015 0.000 2.447 227 E HA 0.003 4.353 4.350 0.001 0.000 0.195 227 E C -0.144 176.117 176.600 -0.565 0.000 1.028 227 E CA 0.531 56.774 56.400 -0.261 0.000 0.876 227 E CB 0.328 29.856 29.700 -0.287 0.000 0.885 227 E HN 0.518 nan 8.360 nan 0.000 0.500 228 H N -0.892 118.240 119.070 0.103 0.000 2.825 228 H HA 0.094 4.651 4.556 0.001 0.000 0.226 228 H C 0.962 176.357 175.328 0.113 0.000 1.414 228 H CA -0.071 56.038 56.048 0.102 0.000 1.198 228 H CB 0.575 30.403 29.762 0.109 0.000 2.013 228 H HN 0.031 nan 8.280 nan 0.000 0.530 229 S N -1.082 114.684 115.700 0.110 0.000 2.419 229 S HA -0.189 4.281 4.470 0.001 0.000 0.235 229 S C 1.810 176.435 174.600 0.043 0.000 1.019 229 S CA 1.590 59.823 58.200 0.055 0.000 0.982 229 S CB 0.000 63.212 63.200 0.019 0.000 0.789 229 S HN 0.317 nan 8.310 nan 0.000 0.490 230 S N 1.728 117.471 115.700 0.071 0.000 2.371 230 S HA 0.135 4.606 4.470 0.001 0.000 0.224 230 S C 1.817 176.448 174.600 0.051 0.000 1.029 230 S CA 0.648 58.882 58.200 0.057 0.000 0.978 230 S CB -0.171 63.073 63.200 0.075 0.000 0.833 230 S HN 0.567 nan 8.310 nan 0.000 0.466 231 R N -0.580 119.983 120.500 0.106 0.000 2.393 231 R HA 0.292 4.633 4.340 0.001 0.000 0.244 231 R C -0.937 175.445 176.300 0.138 0.000 0.920 231 R CA -0.036 56.117 56.100 0.090 0.000 1.076 231 R CB 0.431 30.787 30.300 0.093 0.000 1.119 231 R HN 0.220 nan 8.270 nan 0.000 0.524 232 F N 1.591 121.495 119.950 -0.077 0.000 2.671 232 F HA 0.380 4.908 4.527 0.001 0.000 0.332 232 F C -1.303 174.431 175.800 -0.110 0.000 1.189 232 F CA -1.472 56.472 58.000 -0.094 0.000 0.988 232 F CB 0.965 39.956 39.000 -0.014 0.000 1.258 232 F HN -0.356 nan 8.300 nan 0.000 0.471 233 K N 6.197 126.360 120.400 -0.395 0.000 2.182 233 K HA 0.681 5.002 4.320 0.001 0.000 0.262 233 K C -1.537 174.750 176.600 -0.521 0.000 0.957 233 K CA -0.889 55.155 56.287 -0.404 0.000 0.842 233 K CB 2.452 34.767 32.500 -0.309 0.000 1.099 233 K HN 0.690 nan 8.250 nan 0.000 0.438 234 L N 2.423 123.383 121.223 -0.439 0.000 2.410 234 L HA 0.582 4.922 4.340 0.001 0.000 0.270 234 L C -1.854 174.906 176.870 -0.184 0.000 0.983 234 L CA -0.370 54.194 54.840 -0.461 0.000 0.822 234 L CB 1.618 43.229 42.059 -0.748 0.000 1.285 234 L HN 0.738 nan 8.230 nan 0.000 0.409 235 W N 5.308 126.351 121.300 -0.430 0.000 3.127 235 W HA 0.473 5.134 4.660 0.000 0.000 0.330 235 W C -1.965 174.310 176.519 -0.408 0.000 1.187 235 W CA -0.552 56.534 57.345 -0.432 0.000 1.198 235 W CB 2.057 31.237 29.460 -0.467 0.000 1.408 235 W HN 0.454 nan 8.180 nan 0.000 0.529 236 Y N 1.788 121.552 120.300 -0.894 0.000 2.509 236 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 236 Y C 0.365 176.128 175.900 -0.230 0.000 1.038 236 Y CA -0.823 56.996 58.100 -0.468 0.000 1.089 236 Y CB 2.206 40.294 38.460 -0.619 0.000 1.241 236 Y HN 0.165 nan 8.280 nan 0.000 0.468 237 T N 1.860 116.556 114.554 0.236 0.000 2.916 237 T HA 0.719 5.070 4.350 0.001 0.000 0.305 237 T C -1.808 172.995 174.700 0.172 0.000 1.119 237 T CA -0.633 61.648 62.100 0.303 0.000 1.008 237 T CB 0.752 69.809 68.868 0.315 0.000 1.129 237 T HN 0.692 nan 8.240 nan 0.000 0.480 238 V N 1.980 121.953 119.914 0.097 0.000 2.789 238 V HA 0.591 4.711 4.120 0.001 0.000 0.311 238 V C 0.601 176.644 176.094 -0.085 0.000 1.073 238 V CA -0.783 61.453 62.300 -0.106 0.000 0.921 238 V CB 1.913 33.490 31.823 -0.409 0.000 1.009 238 V HN 0.744 nan 8.190 nan 0.000 0.426 239 D N 1.477 121.843 120.400 -0.056 0.000 2.106 239 D HA -0.081 4.559 4.640 0.001 0.000 0.191 239 D C 0.616 176.830 176.300 -0.143 0.000 0.997 239 D CA 1.902 55.857 54.000 -0.075 0.000 0.834 239 D CB 0.079 40.871 40.800 -0.013 0.000 0.956 239 D HN 0.659 nan 8.370 nan 0.000 0.448 240 K N 0.326 120.621 120.400 -0.174 0.000 2.394 240 K HA 0.652 4.972 4.320 0.001 0.000 0.260 240 K C -0.887 175.520 176.600 -0.323 0.000 0.967 240 K CA -0.491 55.678 56.287 -0.197 0.000 0.855 240 K CB 2.551 34.959 32.500 -0.154 0.000 1.101 240 K HN -0.028 nan 8.250 nan 0.000 0.433 241 A N 4.470 127.083 122.820 -0.346 0.000 2.302 241 A HA 0.524 4.844 4.320 0.001 0.000 0.285 241 A C -2.047 175.315 177.584 -0.370 0.000 1.105 241 A CA -1.251 50.433 52.037 -0.588 0.000 0.816 241 A CB -0.071 18.643 19.000 -0.477 0.000 1.067 241 A HN 0.470 nan 8.150 nan 0.000 0.489 242 P HA 0.152 nan 4.420 nan 0.000 0.274 242 P C -0.378 176.904 177.300 -0.029 0.000 1.246 242 P CA -0.258 62.744 63.100 -0.163 0.000 0.795 242 P CB 0.625 32.254 31.700 -0.118 0.000 1.006 243 D N 0.200 120.596 120.400 -0.006 0.000 2.133 243 D HA -0.113 4.527 4.640 0.001 0.000 0.195 243 D C 0.830 177.178 176.300 0.080 0.000 0.997 243 D CA 1.614 55.629 54.000 0.026 0.000 0.840 243 D CB -0.519 40.289 40.800 0.013 0.000 0.947 243 D HN 0.492 nan 8.370 nan 0.000 0.452 244 A N 0.048 122.933 122.820 0.108 0.000 2.280 244 A HA 0.399 4.719 4.320 0.001 0.000 0.320 244 A C -1.066 176.700 177.584 0.303 0.000 1.366 244 A CA -0.574 51.553 52.037 0.149 0.000 0.938 244 A CB 0.188 19.248 19.000 0.101 0.000 1.157 244 A HN 0.298 nan 8.150 nan 0.000 0.536 245 W N 3.332 124.635 121.300 0.004 0.000 2.968 245 W HA 0.278 4.938 4.660 0.000 0.000 0.337 245 W C -1.409 175.107 176.519 -0.006 0.000 1.060 245 W CA -0.618 56.738 57.345 0.018 0.000 1.240 245 W CB 2.062 31.540 29.460 0.029 0.000 1.370 245 W HN 0.747 nan 8.180 nan 0.000 0.459 246 D N 3.545 123.588 120.400 -0.594 0.000 2.339 246 D HA 0.043 4.683 4.640 0.001 0.000 0.217 246 D C -0.034 175.627 176.300 -1.065 0.000 1.050 246 D CA 0.853 54.424 54.000 -0.716 0.000 0.856 246 D CB 0.397 40.736 40.800 -0.767 0.000 0.922 246 D HN 0.198 nan 8.370 nan 0.000 0.518 247 Y N 0.005 119.465 120.300 -1.401 0.000 2.943 247 Y HA 0.388 4.938 4.550 0.001 0.000 0.335 247 Y C 1.208 177.005 175.900 -0.172 0.000 1.266 247 Y CA -0.964 56.485 58.100 -1.085 0.000 1.123 247 Y CB 0.207 37.793 38.460 -1.457 0.000 1.406 247 Y HN -0.419 nan 8.280 nan 0.000 0.707 248 S N -0.036 115.907 115.700 0.405 0.000 2.652 248 S HA 0.331 4.801 4.470 0.001 0.000 0.270 248 S C -0.926 174.030 174.600 0.593 0.000 1.243 248 S CA -0.809 57.739 58.200 0.580 0.000 0.999 248 S CB 1.154 64.747 63.200 0.656 0.000 0.973 248 S HN 0.442 nan 8.310 nan 0.000 0.544 249 Q N 0.002 120.034 119.800 0.387 0.000 2.397 249 Q HA 0.572 4.912 4.340 0.001 0.000 0.275 249 Q C -0.298 175.787 176.000 0.141 0.000 1.090 249 Q CA -0.261 55.673 55.803 0.219 0.000 0.809 249 Q CB 1.630 30.457 28.738 0.148 0.000 1.362 249 Q HN 1.015 nan 8.270 nan 0.000 0.431 250 G N 1.188 110.018 108.800 0.050 0.000 2.712 250 G HA2 -0.183 3.777 3.960 0.001 0.000 0.683 250 G HA3 -0.183 3.777 3.960 0.001 0.000 0.683 250 G C -1.002 173.986 174.900 0.145 0.000 1.320 250 G CA -0.600 44.484 45.100 -0.026 0.000 0.847 250 G HN 0.419 nan 8.290 nan 0.000 0.553 251 F N -0.321 119.686 119.950 0.095 0.000 2.539 251 F HA 0.387 4.914 4.527 0.001 0.000 0.340 251 F C 1.707 177.585 175.800 0.130 0.000 1.185 251 F CA -0.709 57.355 58.000 0.107 0.000 1.333 251 F CB 0.293 39.354 39.000 0.102 0.000 1.152 251 F HN 0.360 nan 8.300 nan 0.000 0.602 252 V N 3.273 123.393 119.914 0.344 0.000 2.694 252 V HA 0.027 4.147 4.120 0.001 0.000 0.306 252 V C 0.093 176.324 176.094 0.229 0.000 1.054 252 V CA 0.023 62.475 62.300 0.255 0.000 1.161 252 V CB 0.153 32.095 31.823 0.197 0.000 0.916 252 V HN 0.919 nan 8.190 nan 0.000 0.490 253 N N 2.323 121.144 118.700 0.202 0.000 3.038 253 N HA 0.324 5.064 4.740 0.001 0.000 0.307 253 N C 0.379 175.971 175.510 0.136 0.000 1.441 253 N CA -0.910 52.239 53.050 0.166 0.000 0.772 253 N CB 0.957 39.541 38.487 0.160 0.000 1.651 253 N HN 0.394 nan 8.380 nan 0.000 0.593 254 E N -0.550 119.717 120.200 0.111 0.000 2.058 254 E HA -0.239 4.111 4.350 0.001 0.000 0.194 254 E C 1.032 177.682 176.600 0.083 0.000 0.997 254 E CA 1.286 57.741 56.400 0.091 0.000 0.801 254 E CB 0.012 29.756 29.700 0.073 0.000 0.746 254 E HN 0.648 nan 8.360 nan 0.000 0.450 255 E N 0.744 120.994 120.200 0.082 0.000 2.085 255 E HA -0.215 4.135 4.350 0.001 0.000 0.194 255 E C 2.000 178.644 176.600 0.073 0.000 0.994 255 E CA 1.279 57.716 56.400 0.061 0.000 0.801 255 E CB -0.071 29.669 29.700 0.066 0.000 0.743 255 E HN 0.312 nan 8.360 nan 0.000 0.453 256 M N -0.111 119.577 119.600 0.147 0.000 2.159 256 M HA -0.133 4.348 4.480 0.001 0.000 0.263 256 M C 2.470 178.873 176.300 0.170 0.000 1.063 256 M CA 1.202 56.636 55.300 0.224 0.000 1.110 256 M CB -0.237 32.539 32.600 0.293 0.000 1.374 256 M HN 0.086 nan 8.290 nan 0.000 0.411 257 I N -0.531 120.115 120.570 0.127 0.000 2.252 257 I HA -0.253 3.918 4.170 0.001 0.000 0.245 257 I C 2.645 178.801 176.117 0.065 0.000 1.102 257 I CA 1.192 62.546 61.300 0.091 0.000 1.385 257 I CB -0.374 37.673 38.000 0.079 0.000 1.064 257 I HN 0.249 nan 8.210 nan 0.000 0.414 258 R N 0.581 121.109 120.500 0.047 0.000 2.081 258 R HA -0.150 4.191 4.340 0.001 0.000 0.235 258 R C 1.249 177.498 176.300 -0.084 0.000 1.131 258 R CA 1.441 57.543 56.100 0.003 0.000 0.960 258 R CB -0.170 30.124 30.300 -0.010 0.000 0.856 258 R HN 0.383 nan 8.270 nan 0.000 0.436 259 D N -1.519 118.786 120.400 -0.158 0.000 2.360 259 D HA 0.018 4.658 4.640 0.001 0.000 0.210 259 D C 0.867 176.768 176.300 -0.665 0.000 1.047 259 D CA 0.691 54.459 54.000 -0.387 0.000 0.854 259 D CB 0.377 40.898 40.800 -0.465 0.000 0.936 259 D HN 0.310 nan 8.370 nan 0.000 0.514 260 H N -0.558 118.450 119.070 -0.105 0.000 3.078 260 H HA 0.333 4.889 4.556 0.001 0.000 0.263 260 H C 0.182 175.551 175.328 0.068 0.000 1.177 260 H CA 0.015 56.034 56.048 -0.050 0.000 1.128 260 H CB 1.804 31.503 29.762 -0.105 0.000 1.623 260 H HN 0.003 nan 8.280 nan 0.000 0.592 261 L N 2.148 123.388 121.223 0.028 0.000 2.354 261 L HA 0.410 4.750 4.340 0.001 0.000 0.264 261 L C -2.283 174.402 176.870 -0.309 0.000 1.008 261 L CA -2.053 52.739 54.840 -0.080 0.000 0.819 261 L CB 2.772 44.811 42.059 -0.034 0.000 1.339 261 L HN -0.116 nan 8.230 nan 0.000 0.420 262 P HA 0.129 nan 4.420 nan 0.000 0.269 262 P C -2.678 174.562 177.300 -0.100 0.000 1.215 262 P CA -1.142 61.646 63.100 -0.519 0.000 0.780 262 P CB -0.147 31.225 31.700 -0.547 0.000 0.898 263 P HA 0.211 nan 4.420 nan 0.000 0.272 263 P C -2.563 174.657 177.300 -0.133 0.000 1.230 263 P CA -1.621 61.425 63.100 -0.091 0.000 0.788 263 P CB -0.996 30.643 31.700 -0.102 0.000 0.949 264 P HA 0.297 nan 4.420 nan 0.000 0.267 264 P C 0.154 177.355 177.300 -0.165 0.000 1.200 264 P CA 0.796 63.624 63.100 -0.453 0.000 0.772 264 P CB 0.096 31.453 31.700 -0.572 0.000 0.855 265 G N 1.014 109.768 108.800 -0.078 0.000 2.340 265 G HA2 0.067 4.027 3.960 0.001 0.000 0.300 265 G HA3 0.067 4.027 3.960 0.001 0.000 0.300 265 G C 0.301 175.199 174.900 -0.003 0.000 1.488 265 G CA -0.402 44.675 45.100 -0.038 0.000 0.878 265 G HN 0.439 nan 8.290 nan 0.000 0.618 266 E N -0.421 119.781 120.200 0.003 0.000 2.209 266 E HA -0.141 4.209 4.350 0.001 0.000 0.196 266 E C 1.056 177.677 176.600 0.036 0.000 0.993 266 E CA 1.651 58.062 56.400 0.018 0.000 0.819 266 E CB 0.139 29.849 29.700 0.016 0.000 0.745 266 E HN 0.347 nan 8.360 nan 0.000 0.477 267 E N 0.327 120.550 120.200 0.039 0.000 2.419 267 E HA 0.106 4.456 4.350 0.001 0.000 0.190 267 E C -0.549 176.093 176.600 0.071 0.000 1.040 267 E CA 0.175 56.613 56.400 0.063 0.000 0.900 267 E CB 1.097 30.835 29.700 0.063 0.000 1.054 267 E HN 0.028 nan 8.360 nan 0.000 0.462 268 T N 1.324 115.909 114.554 0.052 0.000 2.824 268 T HA 0.491 4.842 4.350 0.001 0.000 0.282 268 T C -0.888 173.833 174.700 0.035 0.000 0.993 268 T CA -0.547 61.584 62.100 0.052 0.000 0.967 268 T CB 1.494 70.398 68.868 0.059 0.000 0.960 268 T HN -0.030 nan 8.240 nan 0.000 0.441 269 L N 4.504 125.719 121.223 -0.013 0.000 2.386 269 L HA 0.705 5.046 4.340 0.001 0.000 0.271 269 L C -1.606 175.201 176.870 -0.105 0.000 0.993 269 L CA -0.773 54.003 54.840 -0.105 0.000 0.819 269 L CB 1.255 43.125 42.059 -0.316 0.000 1.294 269 L HN 0.465 nan 8.230 nan 0.000 0.414 270 I N 5.923 126.435 120.570 -0.097 0.000 2.378 270 I HA 0.426 4.596 4.170 0.001 0.000 0.291 270 I C -0.408 175.667 176.117 -0.070 0.000 0.992 270 I CA -0.461 60.775 61.300 -0.108 0.000 1.154 270 I CB 1.469 39.346 38.000 -0.205 0.000 1.315 270 I HN 0.559 nan 8.210 nan 0.000 0.448 271 L N 6.530 127.745 121.223 -0.014 0.000 2.334 271 L HA 0.661 5.001 4.340 0.001 0.000 0.273 271 L C -0.340 176.612 176.870 0.137 0.000 1.013 271 L CA -0.543 54.346 54.840 0.082 0.000 0.816 271 L CB 1.974 44.156 42.059 0.206 0.000 1.278 271 L HN 0.451 nan 8.230 nan 0.000 0.431 272 M N 2.664 122.366 119.600 0.170 0.000 2.446 272 M HA 0.466 4.947 4.480 0.001 0.000 0.294 272 M C -1.504 174.948 176.300 0.254 0.000 1.158 272 M CA -0.348 55.042 55.300 0.150 0.000 0.899 272 M CB 2.751 35.367 32.600 0.026 0.000 1.687 272 M HN 0.591 nan 8.290 nan 0.000 0.455 273 C N 2.351 121.765 119.300 0.190 0.000 2.705 273 C HA 0.937 5.397 4.460 0.001 0.000 0.369 273 C C -0.416 174.626 174.990 0.087 0.000 1.069 273 C CA 0.119 59.227 59.018 0.150 0.000 1.260 273 C CB 0.448 28.252 27.740 0.107 0.000 1.764 273 C HN 1.097 nan 8.230 nan 0.000 0.469 274 G N 5.216 114.046 108.800 0.049 0.000 2.488 274 G HA2 0.629 4.589 3.960 0.001 0.000 0.301 274 G HA3 0.629 4.589 3.960 0.001 0.000 0.301 274 G C -3.455 171.449 174.900 0.007 0.000 1.339 274 G CA -0.633 44.497 45.100 0.050 0.000 0.803 274 G HN 0.469 nan 8.290 nan 0.000 0.482 275 P HA 0.223 nan 4.420 nan 0.000 0.267 275 P C -1.885 175.376 177.300 -0.065 0.000 1.200 275 P CA -0.845 62.242 63.100 -0.021 0.000 0.772 275 P CB 0.714 32.410 31.700 -0.008 0.000 0.855 276 P HA -0.164 nan 4.420 nan 0.000 0.216 276 P C -1.082 176.101 177.300 -0.195 0.000 1.154 276 P CA 2.487 65.510 63.100 -0.129 0.000 0.865 276 P CB -1.537 30.100 31.700 -0.105 0.000 0.789 277 P HA -0.125 nan 4.420 nan 0.000 0.221 277 P C 1.714 178.928 177.300 -0.143 0.000 1.150 277 P CA 1.402 64.450 63.100 -0.086 0.000 0.800 277 P CB -0.396 31.397 31.700 0.154 0.000 0.787 278 M N -0.734 118.776 119.600 -0.149 0.000 2.099 278 M HA -0.119 4.361 4.480 0.001 0.000 0.262 278 M C 1.807 178.030 176.300 -0.128 0.000 1.067 278 M CA 1.822 57.032 55.300 -0.150 0.000 1.124 278 M CB -0.361 32.187 32.600 -0.086 0.000 1.353 278 M HN -0.254 nan 8.290 nan 0.000 0.410 279 I N 0.568 121.050 120.570 -0.146 0.000 2.142 279 I HA -0.279 3.891 4.170 0.001 0.000 0.240 279 I C 2.480 178.460 176.117 -0.228 0.000 1.078 279 I CA 1.684 62.893 61.300 -0.152 0.000 1.343 279 I CB -1.708 36.200 38.000 -0.154 0.000 1.046 279 I HN 0.446 nan 8.210 nan 0.000 0.405 280 Q N 0.555 120.106 119.800 -0.414 0.000 2.119 280 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 280 Q C 1.765 177.401 176.000 -0.606 0.000 0.972 280 Q CA 1.889 57.310 55.803 -0.638 0.000 0.847 280 Q CB -0.095 27.996 28.738 -1.078 0.000 0.903 280 Q HN 0.439 nan 8.270 nan 0.000 0.433 281 F N -1.828 118.086 119.950 -0.060 0.000 2.717 281 F HA 0.461 4.988 4.527 0.001 0.000 0.297 281 F C 1.664 177.450 175.800 -0.024 0.000 1.113 281 F CA 0.297 58.272 58.000 -0.042 0.000 1.319 281 F CB -0.141 38.825 39.000 -0.057 0.000 1.097 281 F HN 0.155 nan 8.300 nan 0.000 0.595 282 A N -1.730 121.134 122.820 0.074 0.000 2.055 282 A HA 0.151 4.472 4.320 0.001 0.000 0.205 282 A C 1.775 179.399 177.584 0.066 0.000 1.235 282 A CA 0.709 52.797 52.037 0.086 0.000 0.822 282 A CB -0.903 18.121 19.000 0.040 0.000 0.903 282 A HN 0.323 nan 8.150 nan 0.000 0.473 283 C N -0.707 118.600 119.300 0.012 0.000 3.096 283 C HA 0.217 4.678 4.460 0.001 0.000 0.284 283 C C 2.449 177.437 174.990 -0.003 0.000 1.379 283 C CA 0.603 59.624 59.018 0.005 0.000 1.686 283 C CB -1.323 26.404 27.740 -0.022 0.000 2.129 283 C HN 0.572 nan 8.230 nan 0.000 0.586 284 L N 2.144 123.345 121.223 -0.038 0.000 1.991 284 L HA -0.162 4.179 4.340 0.001 0.000 0.221 284 L C -0.136 176.738 176.870 0.007 0.000 1.079 284 L CA 2.245 57.066 54.840 -0.032 0.000 0.778 284 L CB -2.441 39.576 42.059 -0.070 0.000 0.893 284 L HN 0.344 nan 8.230 nan 0.000 0.437 285 P HA -0.122 nan 4.420 nan 0.000 0.219 285 P C 0.873 178.210 177.300 0.061 0.000 1.150 285 P CA 1.392 64.522 63.100 0.051 0.000 0.814 285 P CB -0.121 31.627 31.700 0.080 0.000 0.787 286 N N -0.197 118.544 118.700 0.068 0.000 2.333 286 N HA 0.032 4.772 4.740 0.001 0.000 0.178 286 N C 2.040 177.603 175.510 0.088 0.000 1.018 286 N CA 0.572 53.670 53.050 0.079 0.000 0.882 286 N CB -0.661 37.881 38.487 0.091 0.000 0.984 286 N HN 0.203 nan 8.380 nan 0.000 0.434 287 L N 1.264 122.532 121.223 0.075 0.000 2.083 287 L HA -0.136 4.204 4.340 0.001 0.000 0.209 287 L C 2.472 179.428 176.870 0.143 0.000 1.083 287 L CA 1.175 56.084 54.840 0.114 0.000 0.752 287 L CB -0.253 41.827 42.059 0.034 0.000 0.899 287 L HN 0.213 nan 8.230 nan 0.000 0.433 288 E N 0.316 120.564 120.200 0.080 0.000 2.047 288 E HA -0.226 4.124 4.350 0.001 0.000 0.191 288 E C 2.325 178.955 176.600 0.050 0.000 0.987 288 E CA 1.080 57.514 56.400 0.057 0.000 0.799 288 E CB 0.104 29.827 29.700 0.038 0.000 0.752 288 E HN 0.323 nan 8.360 nan 0.000 0.449 289 R N -0.288 120.245 120.500 0.054 0.000 2.148 289 R HA -0.066 4.274 4.340 0.001 0.000 0.227 289 R C 2.259 178.582 176.300 0.038 0.000 1.103 289 R CA 1.004 57.129 56.100 0.043 0.000 0.983 289 R CB 0.038 30.367 30.300 0.048 0.000 0.874 289 R HN 0.127 nan 8.270 nan 0.000 0.451 290 V N -0.786 119.168 119.914 0.067 0.000 2.951 290 V HA 0.075 4.195 4.120 0.001 0.000 0.255 290 V C 1.390 177.462 176.094 -0.037 0.000 1.088 290 V CA 1.506 63.837 62.300 0.051 0.000 1.109 290 V CB 0.324 32.240 31.823 0.156 0.000 0.724 290 V HN 0.687 nan 8.190 nan 0.000 0.471 291 G N -0.770 108.016 108.800 -0.023 0.000 2.154 291 G HA2 -0.186 3.774 3.960 0.001 0.000 0.186 291 G HA3 -0.186 3.774 3.960 0.001 0.000 0.186 291 G C -0.149 174.658 174.900 -0.156 0.000 1.000 291 G CA -0.279 44.764 45.100 -0.095 0.000 0.664 291 G HN 0.590 nan 8.290 nan 0.000 0.513 292 H N 2.260 121.322 119.070 -0.014 0.000 2.742 292 H HA 0.421 4.977 4.556 0.001 0.000 0.302 292 H C -1.748 173.570 175.328 -0.016 0.000 1.069 292 H CA -0.511 55.527 56.048 -0.018 0.000 1.446 292 H CB 1.216 30.967 29.762 -0.019 0.000 1.462 292 H HN 0.193 nan 8.280 nan 0.000 0.499 293 P HA 0.021 nan 4.420 nan 0.000 0.275 293 P C 0.250 177.575 177.300 0.042 0.000 1.227 293 P CA -0.529 62.593 63.100 0.036 0.000 0.781 293 P CB 1.535 33.243 31.700 0.014 0.000 0.906 294 K N 1.841 122.254 120.400 0.022 0.000 2.127 294 K HA -0.200 4.120 4.320 0.001 0.000 0.208 294 K C 1.892 178.497 176.600 0.009 0.000 1.047 294 K CA 1.790 58.081 56.287 0.007 0.000 0.927 294 K CB -0.305 32.191 32.500 -0.006 0.000 0.716 294 K HN 0.583 nan 8.250 nan 0.000 0.450 295 E N 0.221 120.430 120.200 0.015 0.000 2.418 295 E HA -0.176 4.175 4.350 0.001 0.000 0.197 295 E C 0.581 177.195 176.600 0.024 0.000 1.026 295 E CA 0.946 57.358 56.400 0.020 0.000 0.862 295 E CB 0.003 29.714 29.700 0.018 0.000 0.799 295 E HN 0.252 nan 8.360 nan 0.000 0.518 296 R N 0.016 120.532 120.500 0.027 0.000 2.633 296 R HA 0.320 4.661 4.340 0.001 0.000 0.348 296 R C -0.645 175.665 176.300 0.017 0.000 1.100 296 R CA -0.238 55.877 56.100 0.024 0.000 1.068 296 R CB 0.452 30.777 30.300 0.042 0.000 1.351 296 R HN 0.037 nan 8.270 nan 0.000 0.575 297 C N 0.185 119.493 119.300 0.013 0.000 2.626 297 C HA 0.593 5.053 4.460 0.001 0.000 0.310 297 C C -0.907 174.097 174.990 0.024 0.000 1.191 297 C CA -1.023 57.990 59.018 -0.009 0.000 1.517 297 C CB 1.343 29.067 27.740 -0.028 0.000 2.102 297 C HN 0.426 nan 8.230 nan 0.000 0.479 298 F N 1.175 121.015 119.950 -0.184 0.000 2.581 298 F HA 0.627 5.155 4.527 0.000 0.000 0.311 298 F C -0.305 175.341 175.800 -0.257 0.000 1.113 298 F CA 0.087 57.944 58.000 -0.238 0.000 0.935 298 F CB 1.799 40.592 39.000 -0.344 0.000 1.232 298 F HN 0.528 nan 8.300 nan 0.000 0.445 299 T N 6.469 120.404 114.554 -1.032 0.000 2.786 299 T HA 0.441 4.791 4.350 0.001 0.000 0.283 299 T C -0.265 173.947 174.700 -0.813 0.000 0.992 299 T CA -0.214 61.519 62.100 -0.612 0.000 0.954 299 T CB 0.478 69.126 68.868 -0.366 0.000 0.934 299 T HN 0.336 nan 8.240 nan 0.000 0.440 300 F N 0.000 119.820 119.950 -0.216 0.000 2.286 300 F HA 0.000 4.527 4.527 0.000 0.000 0.279 300 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 300 F CB 0.000 39.053 39.000 0.088 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574