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 1r0v_1_B DATA FIRST_RESID 62 DATA SEQUENCE DFSTYYFVYE DLRDRGNKVK IQGEFLLTKK PYLPISERKT IRMEEIAEKA DATA SEQUENCE RNFDELRLAV VDEESEITYF RVYEPDMMGE QKEELPEIAG VLSDEYVITK DATA SEQUENCE QTEIFSRYFY GSEKGDLVTL SLIESLYLLD LGKLNLLNAD REELVKRARE DATA SEQUENCE VERNFDRRYE VYRNLKERGF VVKTGFKFGS EFRVYRKVES VDDLPHSEYL DATA SEQUENCE VDIADSREIR LIDLARAVRL AQNVRKRMVF AYGKNYLCFE RVKV 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 62 D HA 0.000 nan 4.640 nan 0.000 0.175 62 D C 0.000 176.081 176.300 -0.365 0.000 2.045 62 D CA 0.000 53.439 54.000 -0.935 0.000 0.868 62 D CB 0.000 40.544 40.800 -0.426 0.000 0.688 63 F N -0.407 119.315 119.950 -0.380 0.000 3.069 63 F HA 0.518 5.057 4.527 0.021 0.000 0.333 63 F C -0.954 174.782 175.800 -0.106 0.000 1.111 63 F CA 0.175 58.053 58.000 -0.205 0.000 0.868 63 F CB 0.201 38.943 39.000 -0.431 0.000 1.409 63 F HN -0.172 nan 8.300 nan 0.000 0.450 64 S N -0.149 115.727 115.700 0.293 0.000 4.002 64 S HA 0.084 4.567 4.470 0.022 0.000 0.167 64 S C 1.169 175.962 174.600 0.322 0.000 0.914 64 S CA 0.457 58.773 58.200 0.194 0.000 1.110 64 S CB 0.007 63.287 63.200 0.133 0.000 1.714 64 S HN 0.966 nan 8.310 nan 0.000 0.858 65 T N 0.234 114.992 114.554 0.340 0.000 2.867 65 T HA -0.075 4.289 4.350 0.022 0.000 0.268 65 T C 1.530 176.432 174.700 0.336 0.000 1.057 65 T CA 1.269 63.591 62.100 0.370 0.000 1.136 65 T CB -0.573 68.435 68.868 0.234 0.000 0.874 65 T HN 0.327 nan 8.240 nan 0.000 0.466 66 Y N -0.372 120.067 120.300 0.232 0.000 2.200 66 Y HA 0.028 4.592 4.550 0.024 0.000 0.290 66 Y C 2.231 178.292 175.900 0.269 0.000 1.137 66 Y CA 1.437 59.673 58.100 0.227 0.000 1.163 66 Y CB -0.498 38.078 38.460 0.193 0.000 0.988 66 Y HN 0.335 nan 8.280 nan 0.000 0.518 67 Y N -0.624 119.918 120.300 0.404 0.000 2.128 67 Y HA -0.337 4.226 4.550 0.022 0.000 0.284 67 Y C 2.037 177.985 175.900 0.080 0.000 1.154 67 Y CA 1.868 60.090 58.100 0.203 0.000 1.149 67 Y CB -0.835 37.656 38.460 0.052 0.000 0.976 67 Y HN 0.106 nan 8.280 nan 0.000 0.505 68 F N -1.399 118.768 119.950 0.362 0.000 2.091 68 F HA -0.310 4.231 4.527 0.023 0.000 0.299 68 F C 2.315 178.159 175.800 0.073 0.000 1.103 68 F CA 1.481 59.590 58.000 0.182 0.000 1.228 68 F CB -0.791 38.291 39.000 0.135 0.000 0.984 68 F HN -0.155 nan 8.300 nan 0.000 0.477 69 V N -1.216 118.827 119.914 0.217 0.000 2.667 69 V HA -0.278 3.855 4.120 0.022 0.000 0.252 69 V C 1.844 177.970 176.094 0.054 0.000 1.065 69 V CA 1.411 63.770 62.300 0.097 0.000 1.083 69 V CB -0.882 30.968 31.823 0.045 0.000 0.692 69 V HN 0.404 nan 8.190 nan 0.000 0.468 70 Y N 1.254 121.524 120.300 -0.049 0.000 2.200 70 Y HA -0.149 4.414 4.550 0.022 0.000 0.290 70 Y C 2.537 178.346 175.900 -0.152 0.000 1.137 70 Y CA 1.718 59.758 58.100 -0.101 0.000 1.163 70 Y CB -0.013 38.394 38.460 -0.089 0.000 0.988 70 Y HN 0.212 nan 8.280 nan 0.000 0.518 71 E N 0.077 120.288 120.200 0.018 0.000 2.106 71 E HA -0.202 4.161 4.350 0.022 0.000 0.192 71 E C 1.733 178.316 176.600 -0.028 0.000 0.984 71 E CA 1.420 57.806 56.400 -0.023 0.000 0.806 71 E CB -0.342 29.366 29.700 0.013 0.000 0.750 71 E HN 0.599 nan 8.360 nan 0.000 0.458 72 D N 0.619 121.028 120.400 0.015 0.000 2.084 72 D HA -0.122 4.532 4.640 0.022 0.000 0.194 72 D C 2.167 178.424 176.300 -0.071 0.000 0.990 72 D CA 0.926 54.933 54.000 0.011 0.000 0.826 72 D CB -0.102 40.742 40.800 0.073 0.000 0.971 72 D HN 0.049 nan 8.370 nan 0.000 0.453 73 L N -0.144 120.986 121.223 -0.155 0.000 2.079 73 L HA -0.145 4.208 4.340 0.022 0.000 0.210 73 L C 2.764 179.487 176.870 -0.246 0.000 1.081 73 L CA 1.014 55.697 54.840 -0.263 0.000 0.752 73 L CB -0.461 41.363 42.059 -0.390 0.000 0.896 73 L HN 0.068 nan 8.230 nan 0.000 0.433 74 R N -0.108 120.221 120.500 -0.284 0.000 2.090 74 R HA -0.150 4.203 4.340 0.022 0.000 0.228 74 R C 1.820 178.045 176.300 -0.125 0.000 1.110 74 R CA 1.492 57.449 56.100 -0.239 0.000 0.973 74 R CB -0.434 29.713 30.300 -0.255 0.000 0.869 74 R HN 0.306 nan 8.270 nan 0.000 0.440 75 D N 0.488 120.833 120.400 -0.091 0.000 2.218 75 D HA -0.104 4.549 4.640 0.022 0.000 0.204 75 D C 1.569 177.839 176.300 -0.050 0.000 0.976 75 D CA 0.916 54.887 54.000 -0.049 0.000 0.853 75 D CB 0.118 40.904 40.800 -0.023 0.000 0.939 75 D HN 0.066 nan 8.370 nan 0.000 0.481 76 R N -1.185 119.273 120.500 -0.070 0.000 2.328 76 R HA 0.154 4.507 4.340 0.022 0.000 0.207 76 R C 1.379 177.638 176.300 -0.069 0.000 1.056 76 R CA 0.755 56.813 56.100 -0.069 0.000 1.016 76 R CB 0.201 30.447 30.300 -0.089 0.000 0.872 76 R HN 0.209 nan 8.270 nan 0.000 0.471 77 G N 0.183 108.938 108.800 -0.075 0.000 2.148 77 G HA2 -0.196 3.777 3.960 0.022 0.000 0.203 77 G HA3 -0.196 3.777 3.960 0.022 0.000 0.203 77 G C -0.467 174.388 174.900 -0.074 0.000 0.993 77 G CA -0.651 44.412 45.100 -0.062 0.000 0.661 77 G HN 0.215 nan 8.290 nan 0.000 0.518 78 N N 0.464 119.101 118.700 -0.106 0.000 2.509 78 N HA 0.410 5.163 4.740 0.022 0.000 0.287 78 N C -0.031 175.413 175.510 -0.111 0.000 1.121 78 N CA -0.131 52.854 53.050 -0.109 0.000 0.977 78 N CB 1.087 39.486 38.487 -0.146 0.000 1.167 78 N HN 0.213 nan 8.380 nan 0.000 0.476 79 K N 0.781 121.135 120.400 -0.076 0.000 2.276 79 K HA 0.322 4.655 4.320 0.022 0.000 0.285 79 K C -0.744 175.811 176.600 -0.076 0.000 1.062 79 K CA -0.328 55.920 56.287 -0.065 0.000 0.918 79 K CB 0.914 33.398 32.500 -0.026 0.000 1.055 79 K HN 0.194 nan 8.250 nan 0.000 0.477 80 V N 4.373 124.220 119.914 -0.112 0.000 2.370 80 V HA 0.228 4.361 4.120 0.022 0.000 0.283 80 V C -0.155 175.956 176.094 0.029 0.000 1.023 80 V CA -0.798 61.438 62.300 -0.107 0.000 0.857 80 V CB 1.239 32.856 31.823 -0.344 0.000 0.985 80 V HN 0.620 nan 8.190 nan 0.000 0.443 81 K N 5.111 125.554 120.400 0.072 0.000 2.211 81 K HA 0.565 4.898 4.320 0.022 0.000 0.275 81 K C -0.742 175.954 176.600 0.161 0.000 1.024 81 K CA -0.584 55.770 56.287 0.111 0.000 0.887 81 K CB 0.930 33.486 32.500 0.095 0.000 1.084 81 K HN 0.598 nan 8.250 nan 0.000 0.463 82 I N 3.881 124.554 120.570 0.172 0.000 2.371 82 I HA 0.069 4.252 4.170 0.022 0.000 0.290 82 I C -0.280 175.926 176.117 0.147 0.000 1.028 82 I CA -0.087 61.327 61.300 0.191 0.000 1.345 82 I CB 1.278 39.377 38.000 0.165 0.000 1.407 82 I HN 0.540 nan 8.210 nan 0.000 0.501 83 Q N 5.341 125.241 119.800 0.167 0.000 2.444 83 Q HA 0.465 4.818 4.340 0.022 0.000 0.251 83 Q C 0.088 176.124 176.000 0.061 0.000 0.939 83 Q CA 0.312 56.185 55.803 0.117 0.000 0.740 83 Q CB 1.498 30.325 28.738 0.148 0.000 1.308 83 Q HN 0.836 nan 8.270 nan 0.000 0.461 84 G N 3.706 112.512 108.800 0.011 0.000 2.665 84 G HA2 -0.421 3.552 3.960 0.022 0.000 0.326 84 G HA3 -0.421 3.552 3.960 0.022 0.000 0.326 84 G C 0.456 175.340 174.900 -0.026 0.000 1.231 84 G CA 0.851 45.920 45.100 -0.051 0.000 0.992 84 G HN 0.747 nan 8.290 nan 0.000 0.549 85 E N -0.078 120.053 120.200 -0.115 0.000 2.481 85 E HA 0.417 4.780 4.350 0.022 0.000 0.198 85 E C -0.041 176.746 176.600 0.312 0.000 1.027 85 E CA -0.406 56.048 56.400 0.091 0.000 0.900 85 E CB 0.318 30.044 29.700 0.043 0.000 0.993 85 E HN 0.241 nan 8.360 nan 0.000 0.482 86 F N 1.434 121.481 119.950 0.162 0.000 2.403 86 F HA 0.479 5.021 4.527 0.024 0.000 0.326 86 F C 0.296 176.204 175.800 0.179 0.000 1.081 86 F CA -1.918 56.156 58.000 0.124 0.000 1.041 86 F CB 0.900 39.921 39.000 0.035 0.000 1.234 86 F HN -0.114 nan 8.300 nan 0.000 0.503 87 L N 3.564 125.006 121.223 0.365 0.000 2.333 87 L HA 0.508 4.861 4.340 0.022 0.000 0.280 87 L C -0.955 176.054 176.870 0.231 0.000 1.004 87 L CA -0.491 54.513 54.840 0.273 0.000 0.820 87 L CB 1.773 43.955 42.059 0.206 0.000 1.247 87 L HN 0.319 nan 8.230 nan 0.000 0.416 88 L N 3.015 124.345 121.223 0.178 0.000 2.305 88 L HA 0.530 4.883 4.340 0.022 0.000 0.284 88 L C 0.672 177.600 176.870 0.096 0.000 1.013 88 L CA -0.279 54.645 54.840 0.140 0.000 0.819 88 L CB 1.840 43.977 42.059 0.131 0.000 1.227 88 L HN 0.766 nan 8.230 nan 0.000 0.417 89 T N -0.928 113.692 114.554 0.111 0.000 2.235 89 T HA 0.230 4.593 4.350 0.022 0.000 0.194 89 T C 1.012 175.743 174.700 0.052 0.000 0.754 89 T CA -0.351 61.780 62.100 0.051 0.000 1.547 89 T CB 0.383 69.266 68.868 0.024 0.000 3.195 89 T HN 0.389 nan 8.240 nan 0.000 0.408 90 K N 0.939 121.364 120.400 0.043 0.000 2.426 90 K HA 0.262 4.595 4.320 0.022 0.000 0.193 90 K C 0.286 176.897 176.600 0.019 0.000 1.028 90 K CA 0.328 56.632 56.287 0.029 0.000 1.047 90 K CB 0.180 32.688 32.500 0.012 0.000 0.821 90 K HN 0.360 nan 8.250 nan 0.000 0.513 91 K N 0.897 121.311 120.400 0.023 0.000 2.340 91 K HA 0.346 4.679 4.320 0.022 0.000 0.244 91 K C -2.833 173.667 176.600 -0.166 0.000 0.973 91 K CA -2.223 54.002 56.287 -0.105 0.000 0.828 91 K CB 1.732 34.098 32.500 -0.224 0.000 1.226 91 K HN -0.222 nan 8.250 nan 0.000 0.437 92 P HA 0.264 nan 4.420 nan 0.000 0.294 92 P C -1.558 175.274 177.300 -0.779 0.000 1.294 92 P CA -0.457 62.317 63.100 -0.543 0.000 0.827 92 P CB 0.507 31.608 31.700 -0.999 0.000 0.992 93 Y N 1.738 121.832 120.300 -0.344 0.000 2.409 93 Y HA 0.491 5.053 4.550 0.020 0.000 0.343 93 Y C -0.059 175.739 175.900 -0.170 0.000 0.973 93 Y CA -1.091 56.887 58.100 -0.204 0.000 1.064 93 Y CB 2.196 40.625 38.460 -0.052 0.000 1.207 93 Y HN 0.156 nan 8.280 nan 0.000 0.452 94 L N 6.567 127.789 121.223 -0.002 0.000 2.295 94 L HA 0.652 5.005 4.340 0.022 0.000 0.281 94 L C -2.967 173.961 176.870 0.097 0.000 1.018 94 L CA -2.746 52.182 54.840 0.146 0.000 0.841 94 L CB 0.940 43.109 42.059 0.182 0.000 1.218 94 L HN 0.281 nan 8.230 nan 0.000 0.424 95 P HA 0.345 nan 4.420 nan 0.000 0.271 95 P C -0.978 176.331 177.300 0.016 0.000 1.216 95 P CA 0.211 63.272 63.100 -0.065 0.000 0.771 95 P CB 0.863 32.339 31.700 -0.374 0.000 0.864 96 I N 1.030 121.628 120.570 0.046 0.000 2.752 96 I HA 0.328 4.511 4.170 0.022 0.000 0.295 96 I C -0.438 175.714 176.117 0.057 0.000 1.219 96 I CA -0.771 60.568 61.300 0.064 0.000 1.030 96 I CB 2.020 40.059 38.000 0.066 0.000 1.259 96 I HN 0.191 nan 8.210 nan 0.000 0.423 97 S N 3.703 119.440 115.700 0.062 0.000 2.576 97 S HA 0.098 4.581 4.470 0.022 0.000 0.276 97 S C 1.147 175.763 174.600 0.027 0.000 1.339 97 S CA 0.455 58.686 58.200 0.052 0.000 1.039 97 S CB 0.966 64.201 63.200 0.057 0.000 0.902 97 S HN 0.803 nan 8.310 nan 0.000 0.516 98 E N 3.176 123.386 120.200 0.016 0.000 2.333 98 E HA -0.163 4.200 4.350 0.022 0.000 0.198 98 E C 1.489 178.087 176.600 -0.004 0.000 1.007 98 E CA 1.003 57.406 56.400 0.005 0.000 0.845 98 E CB -0.137 29.563 29.700 0.000 0.000 0.766 98 E HN 0.625 nan 8.360 nan 0.000 0.507 99 R N 0.792 121.294 120.500 0.004 0.000 2.307 99 R HA 0.115 4.468 4.340 0.022 0.000 0.199 99 R C 0.145 176.441 176.300 -0.006 0.000 1.000 99 R CA 0.409 56.508 56.100 -0.001 0.000 1.023 99 R CB 0.111 30.415 30.300 0.006 0.000 0.908 99 R HN -0.016 nan 8.270 nan 0.000 0.473 100 K N 1.147 121.544 120.400 -0.004 0.000 2.185 100 K HA 0.143 4.476 4.320 0.022 0.000 0.271 100 K C 0.397 176.978 176.600 -0.033 0.000 1.013 100 K CA -0.033 56.248 56.287 -0.010 0.000 0.943 100 K CB 1.129 33.632 32.500 0.005 0.000 0.998 100 K HN 0.084 nan 8.250 nan 0.000 0.468 101 T N -1.327 113.204 114.554 -0.038 0.000 2.912 101 T HA 0.753 5.116 4.350 0.022 0.000 0.280 101 T C 0.690 175.348 174.700 -0.071 0.000 0.989 101 T CA -0.910 61.151 62.100 -0.065 0.000 0.995 101 T CB 0.727 69.560 68.868 -0.059 0.000 1.077 101 T HN 0.568 nan 8.240 nan 0.000 0.531 102 I N -2.107 118.398 120.570 -0.108 0.000 2.934 102 I HA 0.740 4.923 4.170 0.022 0.000 0.306 102 I C -0.872 175.175 176.117 -0.116 0.000 1.110 102 I CA -1.706 59.532 61.300 -0.102 0.000 1.019 102 I CB 2.356 40.278 38.000 -0.131 0.000 1.227 102 I HN 0.556 nan 8.210 nan 0.000 0.434 103 R N 4.189 124.630 120.500 -0.098 0.000 2.494 103 R HA 0.481 4.834 4.340 0.022 0.000 0.305 103 R C 0.378 176.580 176.300 -0.163 0.000 0.959 103 R CA -1.081 54.950 56.100 -0.115 0.000 0.864 103 R CB 1.951 32.204 30.300 -0.079 0.000 1.159 103 R HN 0.651 nan 8.270 nan 0.000 0.446 104 M N 1.204 120.664 119.600 -0.234 0.000 2.106 104 M HA -0.212 4.281 4.480 0.022 0.000 0.259 104 M C 1.881 177.759 176.300 -0.703 0.000 1.068 104 M CA 1.872 56.915 55.300 -0.428 0.000 1.100 104 M CB -0.695 31.630 32.600 -0.458 0.000 1.351 104 M HN 0.752 nan 8.290 nan 0.000 0.404 105 E N 0.269 120.103 120.200 -0.609 0.000 2.106 105 E HA -0.208 4.155 4.350 0.022 0.000 0.192 105 E C 1.919 178.411 176.600 -0.180 0.000 0.984 105 E CA 1.156 57.301 56.400 -0.425 0.000 0.806 105 E CB 0.097 29.774 29.700 -0.037 0.000 0.750 105 E HN 0.575 nan 8.360 nan 0.000 0.458 106 E N -0.092 120.032 120.200 -0.127 0.000 2.072 106 E HA -0.156 4.207 4.350 0.022 0.000 0.191 106 E C 2.014 178.596 176.600 -0.030 0.000 0.985 106 E CA 0.863 57.234 56.400 -0.050 0.000 0.801 106 E CB 0.119 29.798 29.700 -0.034 0.000 0.750 106 E HN 0.264 nan 8.360 nan 0.000 0.452 107 I N 0.856 121.392 120.570 -0.056 0.000 2.315 107 I HA -0.173 4.010 4.170 0.022 0.000 0.248 107 I C 2.416 178.515 176.117 -0.030 0.000 1.117 107 I CA 1.071 62.367 61.300 -0.007 0.000 1.404 107 I CB -1.405 36.609 38.000 0.023 0.000 1.071 107 I HN 0.107 nan 8.210 nan 0.000 0.419 108 A N 0.443 123.197 122.820 -0.110 0.000 1.877 108 A HA -0.240 4.093 4.320 0.022 0.000 0.216 108 A C 2.280 179.884 177.584 0.032 0.000 1.186 108 A CA 1.884 53.885 52.037 -0.060 0.000 0.620 108 A CB -0.583 18.365 19.000 -0.086 0.000 0.822 108 A HN 0.339 nan 8.150 nan 0.000 0.443 109 E N 0.366 120.585 120.200 0.032 0.000 2.085 109 E HA -0.174 4.189 4.350 0.022 0.000 0.194 109 E C 1.926 178.595 176.600 0.115 0.000 0.994 109 E CA 1.816 58.257 56.400 0.068 0.000 0.801 109 E CB -0.263 29.468 29.700 0.051 0.000 0.743 109 E HN 0.641 nan 8.360 nan 0.000 0.453 110 K N -0.476 120.002 120.400 0.130 0.000 2.097 110 K HA -0.041 4.292 4.320 0.022 0.000 0.206 110 K C 1.933 178.738 176.600 0.341 0.000 1.049 110 K CA 1.175 57.608 56.287 0.244 0.000 0.933 110 K CB -0.134 32.527 32.500 0.268 0.000 0.717 110 K HN 0.148 nan 8.250 nan 0.000 0.442 111 A N 1.401 124.353 122.820 0.221 0.000 2.206 111 A HA -0.035 4.298 4.320 0.022 0.000 0.211 111 A C 0.937 178.686 177.584 0.276 0.000 1.158 111 A CA -0.014 52.161 52.037 0.231 0.000 0.761 111 A CB -0.258 18.782 19.000 0.068 0.000 0.801 111 A HN 0.142 nan 8.150 nan 0.000 0.473 112 R N 0.412 121.032 120.500 0.200 0.000 2.537 112 R HA 0.142 4.495 4.340 0.022 0.000 0.280 112 R C -0.077 176.220 176.300 -0.005 0.000 1.058 112 R CA 0.598 56.756 56.100 0.097 0.000 1.057 112 R CB -0.368 29.974 30.300 0.070 0.000 0.973 112 R HN 0.526 nan 8.270 nan 0.000 0.438 113 N N 1.372 120.035 118.700 -0.061 0.000 2.725 113 N HA -0.243 4.510 4.740 0.022 0.000 0.249 113 N C -1.510 173.735 175.510 -0.443 0.000 1.103 113 N CA 0.962 53.892 53.050 -0.200 0.000 0.707 113 N CB -0.934 37.403 38.487 -0.250 0.000 1.043 113 N HN 0.309 nan 8.380 nan 0.000 0.553 114 F N -0.856 119.106 119.950 0.019 0.000 2.520 114 F HA 0.361 4.901 4.527 0.021 0.000 0.322 114 F C 0.931 176.725 175.800 -0.010 0.000 1.103 114 F CA -0.959 57.035 58.000 -0.009 0.000 0.926 114 F CB 1.560 40.536 39.000 -0.040 0.000 1.154 114 F HN -0.194 nan 8.300 nan 0.000 0.453 115 D N 0.475 120.968 120.400 0.154 0.000 2.389 115 D HA 0.042 4.695 4.640 0.022 0.000 0.206 115 D C 0.887 177.209 176.300 0.037 0.000 1.055 115 D CA 0.737 54.784 54.000 0.077 0.000 0.856 115 D CB 0.429 41.240 40.800 0.018 0.000 0.957 115 D HN 0.438 nan 8.370 nan 0.000 0.509 116 E N 0.307 120.523 120.200 0.027 0.000 2.876 116 E HA 0.094 4.457 4.350 0.022 0.000 0.208 116 E C 0.075 176.563 176.600 -0.187 0.000 0.981 116 E CA -0.441 55.914 56.400 -0.075 0.000 1.174 116 E CB 0.634 30.283 29.700 -0.085 0.000 1.047 116 E HN 0.134 nan 8.360 nan 0.000 0.477 117 L N 1.623 122.736 121.223 -0.184 0.000 2.485 117 L HA 0.149 4.502 4.340 0.022 0.000 0.275 117 L C -0.288 176.415 176.870 -0.279 0.000 1.207 117 L CA 0.449 55.057 54.840 -0.387 0.000 0.855 117 L CB 0.385 42.224 42.059 -0.368 0.000 1.114 117 L HN -0.172 nan 8.230 nan 0.000 0.485 118 R N 4.153 124.433 120.500 -0.366 0.000 2.562 118 R HA 0.554 4.907 4.340 0.022 0.000 0.298 118 R C -1.097 175.192 176.300 -0.017 0.000 0.961 118 R CA -0.556 55.466 56.100 -0.129 0.000 0.881 118 R CB 1.430 31.607 30.300 -0.204 0.000 1.159 118 R HN 0.683 nan 8.270 nan 0.000 0.450 119 L N 2.121 123.443 121.223 0.165 0.000 2.319 119 L HA 0.433 4.786 4.340 0.022 0.000 0.280 119 L C -0.155 176.879 176.870 0.272 0.000 1.099 119 L CA -0.387 54.582 54.840 0.215 0.000 0.828 119 L CB 1.171 43.413 42.059 0.305 0.000 1.150 119 L HN 0.734 nan 8.230 nan 0.000 0.442 120 A N 5.433 128.378 122.820 0.208 0.000 2.540 120 A HA 0.501 4.835 4.320 0.022 0.000 0.340 120 A C -0.458 177.130 177.584 0.007 0.000 1.424 120 A CA -0.469 51.638 52.037 0.117 0.000 0.940 120 A CB 0.435 19.587 19.000 0.252 0.000 1.149 120 A HN 0.422 nan 8.150 nan 0.000 0.505 121 V N 3.395 123.306 119.914 -0.005 0.000 2.455 121 V HA 0.170 4.303 4.120 0.022 0.000 0.273 121 V C 0.221 176.277 176.094 -0.063 0.000 1.045 121 V CA -0.248 62.065 62.300 0.022 0.000 0.976 121 V CB 1.195 33.098 31.823 0.134 0.000 0.993 121 V HN 0.527 nan 8.190 nan 0.000 0.475 122 V N 5.628 125.525 119.914 -0.029 0.000 2.383 122 V HA 0.281 4.414 4.120 0.022 0.000 0.275 122 V C 0.170 176.234 176.094 -0.051 0.000 1.036 122 V CA -0.767 61.500 62.300 -0.054 0.000 0.889 122 V CB 1.349 33.185 31.823 0.022 0.000 0.985 122 V HN 1.067 nan 8.190 nan 0.000 0.459 123 D N 3.139 123.485 120.400 -0.089 0.000 2.451 123 D HA 0.084 4.737 4.640 0.022 0.000 0.259 123 D C 1.205 177.457 176.300 -0.079 0.000 1.201 123 D CA -0.346 53.614 54.000 -0.067 0.000 1.028 123 D CB 0.572 41.336 40.800 -0.060 0.000 1.095 123 D HN 0.668 nan 8.370 nan 0.000 0.539 124 E N -0.828 119.340 120.200 -0.054 0.000 2.333 124 E HA -0.228 4.135 4.350 0.022 0.000 0.198 124 E C 0.687 177.244 176.600 -0.072 0.000 1.007 124 E CA 1.041 57.413 56.400 -0.045 0.000 0.845 124 E CB -0.298 29.387 29.700 -0.024 0.000 0.766 124 E HN 0.618 nan 8.360 nan 0.000 0.507 125 E N 0.470 120.608 120.200 -0.102 0.000 2.476 125 E HA 0.025 4.388 4.350 0.022 0.000 0.196 125 E C 0.043 176.504 176.600 -0.232 0.000 1.029 125 E CA 0.450 56.775 56.400 -0.125 0.000 0.896 125 E CB 0.570 30.216 29.700 -0.089 0.000 1.012 125 E HN 0.420 nan 8.360 nan 0.000 0.475 126 S N -0.199 115.309 115.700 -0.319 0.000 3.361 126 S HA -0.248 4.235 4.470 0.022 0.000 0.288 126 S C -0.090 174.249 174.600 -0.435 0.000 1.269 126 S CA 0.865 58.704 58.200 -0.601 0.000 0.976 126 S CB -2.057 60.271 63.200 -1.453 0.000 1.162 126 S HN 0.406 nan 8.310 nan 0.000 0.643 127 E N 0.423 120.470 120.200 -0.256 0.000 2.354 127 E HA 0.562 4.925 4.350 0.022 0.000 0.269 127 E C 0.026 176.509 176.600 -0.195 0.000 1.036 127 E CA -0.273 56.013 56.400 -0.190 0.000 0.876 127 E CB 0.646 30.265 29.700 -0.136 0.000 1.009 127 E HN 0.555 nan 8.360 nan 0.000 0.416 128 I N 2.103 122.542 120.570 -0.219 0.000 2.354 128 I HA 0.164 4.347 4.170 0.022 0.000 0.292 128 I C -0.120 175.755 176.117 -0.402 0.000 0.989 128 I CA -0.217 60.880 61.300 -0.338 0.000 1.188 128 I CB 1.796 39.517 38.000 -0.465 0.000 1.342 128 I HN 0.294 nan 8.210 nan 0.000 0.457 129 T N 5.411 119.728 114.554 -0.396 0.000 2.779 129 T HA 0.472 4.835 4.350 0.022 0.000 0.280 129 T C -0.811 173.569 174.700 -0.532 0.000 0.987 129 T CA -0.407 61.428 62.100 -0.442 0.000 0.966 129 T CB 0.464 69.084 68.868 -0.413 0.000 0.933 129 T HN 0.171 nan 8.240 nan 0.000 0.442 130 Y N 1.990 122.100 120.300 -0.317 0.000 2.330 130 Y HA 0.556 5.116 4.550 0.018 0.000 0.336 130 Y C -0.303 175.438 175.900 -0.264 0.000 1.036 130 Y CA -1.044 56.965 58.100 -0.152 0.000 1.125 130 Y CB 1.050 39.507 38.460 -0.005 0.000 1.194 130 Y HN 0.579 nan 8.280 nan 0.000 0.469 131 F N 2.939 123.029 119.950 0.233 0.000 2.460 131 F HA 0.418 4.953 4.527 0.014 0.000 0.341 131 F C 0.170 176.079 175.800 0.183 0.000 1.130 131 F CA -1.040 57.090 58.000 0.216 0.000 0.962 131 F CB 1.347 40.500 39.000 0.256 0.000 1.171 131 F HN 0.357 nan 8.300 nan 0.000 0.436 132 R N 3.079 123.769 120.500 0.317 0.000 2.491 132 R HA 0.512 4.865 4.340 0.022 0.000 0.283 132 R C -1.364 175.062 176.300 0.211 0.000 1.072 132 R CA -0.187 56.026 56.100 0.187 0.000 1.048 132 R CB 0.755 31.138 30.300 0.137 0.000 0.983 132 R HN 0.515 nan 8.270 nan 0.000 0.450 133 V N 6.195 126.147 119.914 0.063 0.000 2.513 133 V HA 0.478 4.611 4.120 0.022 0.000 0.299 133 V C -0.910 175.179 176.094 -0.008 0.000 1.035 133 V CA -0.550 61.639 62.300 -0.184 0.000 0.889 133 V CB 1.067 32.718 31.823 -0.287 0.000 0.988 133 V HN 0.866 nan 8.190 nan 0.000 0.440 134 Y N 0.835 121.003 120.300 -0.219 0.000 2.656 134 Y HA 0.671 5.230 4.550 0.015 0.000 0.334 134 Y C -0.769 175.097 175.900 -0.055 0.000 1.179 134 Y CA -1.308 56.738 58.100 -0.090 0.000 1.050 134 Y CB 1.434 39.877 38.460 -0.028 0.000 1.308 134 Y HN 0.549 nan 8.280 nan 0.000 0.456 135 E N 4.428 124.661 120.200 0.055 0.000 2.089 135 E HA 0.301 4.664 4.350 0.022 0.000 0.284 135 E C -2.460 174.221 176.600 0.136 0.000 1.023 135 E CA -2.062 54.362 56.400 0.040 0.000 0.819 135 E CB 1.044 30.801 29.700 0.094 0.000 1.076 135 E HN 0.407 nan 8.360 nan 0.000 0.396 136 P HA 0.041 nan 4.420 nan 0.000 0.275 136 P C -0.598 176.773 177.300 0.118 0.000 1.228 136 P CA -0.402 62.804 63.100 0.177 0.000 0.786 136 P CB 0.792 32.525 31.700 0.055 0.000 0.927 137 D N 2.616 123.106 120.400 0.151 0.000 2.346 137 D HA 0.093 4.746 4.640 0.022 0.000 0.260 137 D C -0.208 176.140 176.300 0.080 0.000 1.252 137 D CA 0.166 54.226 54.000 0.099 0.000 0.895 137 D CB 0.031 40.893 40.800 0.103 0.000 1.097 137 D HN 0.033 nan 8.370 nan 0.000 0.489 138 M N 5.038 124.657 119.600 0.032 0.000 3.145 138 M HA 0.255 4.748 4.480 0.022 0.000 0.254 138 M C -0.715 175.652 176.300 0.111 0.000 1.264 138 M CA -0.393 54.956 55.300 0.080 0.000 1.293 138 M CB -0.274 32.181 32.600 -0.241 0.000 1.170 138 M HN 0.508 nan 8.290 nan 0.000 0.572 139 M N 0.611 120.181 119.600 -0.050 0.000 2.327 139 M HA 0.757 5.250 4.480 0.022 0.000 0.298 139 M C -0.402 175.503 176.300 -0.657 0.000 1.065 139 M CA -0.238 54.832 55.300 -0.382 0.000 0.916 139 M CB 2.144 34.634 32.600 -0.184 0.000 1.630 139 M HN 0.440 nan 8.290 nan 0.000 0.442 140 G N 2.074 110.210 108.800 -1.107 0.000 2.705 140 G HA2 0.578 4.551 3.960 0.022 0.000 0.299 140 G HA3 0.578 4.551 3.960 0.022 0.000 0.299 140 G C -0.683 173.978 174.900 -0.398 0.000 1.315 140 G CA -0.540 44.059 45.100 -0.835 0.000 1.045 140 G HN 0.816 nan 8.290 nan 0.000 0.517 141 E N -0.937 119.130 120.200 -0.223 0.000 2.758 141 E HA 0.099 4.462 4.350 0.022 0.000 0.215 141 E C -0.060 176.497 176.600 -0.072 0.000 0.985 141 E CA -0.276 56.052 56.400 -0.119 0.000 1.102 141 E CB 1.085 30.744 29.700 -0.069 0.000 1.042 141 E HN 0.322 nan 8.360 nan 0.000 0.480 142 Q N 2.608 122.363 119.800 -0.074 0.000 2.304 142 Q HA 0.093 4.446 4.340 0.022 0.000 0.260 142 Q C -0.811 175.197 176.000 0.012 0.000 0.965 142 Q CA 0.150 55.946 55.803 -0.011 0.000 0.898 142 Q CB 0.539 29.278 28.738 0.002 0.000 1.196 142 Q HN -0.179 nan 8.270 nan 0.000 0.402 143 K N 3.634 124.063 120.400 0.048 0.000 2.270 143 K HA 0.481 4.814 4.320 0.022 0.000 0.255 143 K C -0.857 175.815 176.600 0.120 0.000 0.936 143 K CA -0.540 55.785 56.287 0.064 0.000 0.809 143 K CB 1.771 34.301 32.500 0.050 0.000 1.131 143 K HN 0.649 nan 8.250 nan 0.000 0.427 144 E N 1.920 122.197 120.200 0.129 0.000 2.246 144 E HA 0.248 4.611 4.350 0.022 0.000 0.266 144 E C -1.028 175.628 176.600 0.093 0.000 0.880 144 E CA -0.552 55.953 56.400 0.174 0.000 0.762 144 E CB 2.306 32.132 29.700 0.210 0.000 1.180 144 E HN 0.399 nan 8.360 nan 0.000 0.416 145 E N 3.190 123.442 120.200 0.087 0.000 2.101 145 E HA 0.290 4.653 4.350 0.022 0.000 0.260 145 E C -0.601 175.908 176.600 -0.151 0.000 0.897 145 E CA -0.253 56.145 56.400 -0.002 0.000 0.744 145 E CB 1.113 30.832 29.700 0.031 0.000 1.140 145 E HN 0.253 nan 8.360 nan 0.000 0.419 146 L N 4.606 125.688 121.223 -0.235 0.000 2.379 146 L HA 0.500 4.853 4.340 0.022 0.000 0.269 146 L C -1.828 174.853 176.870 -0.315 0.000 1.084 146 L CA -1.948 52.599 54.840 -0.489 0.000 0.802 146 L CB 0.523 42.339 42.059 -0.405 0.000 1.175 146 L HN 0.341 nan 8.230 nan 0.000 0.448 147 P HA 0.220 nan 4.420 nan 0.000 0.281 147 P C -1.120 176.094 177.300 -0.145 0.000 1.264 147 P CA -0.679 62.328 63.100 -0.155 0.000 0.824 147 P CB 0.854 32.510 31.700 -0.074 0.000 1.092 148 E N 0.433 120.579 120.200 -0.090 0.000 2.289 148 E HA 0.363 4.726 4.350 0.022 0.000 0.278 148 E C 0.085 176.648 176.600 -0.061 0.000 1.032 148 E CA -0.374 55.978 56.400 -0.080 0.000 0.854 148 E CB 0.456 30.122 29.700 -0.056 0.000 1.046 148 E HN 0.401 nan 8.360 nan 0.000 0.409 149 I N -1.372 119.160 120.570 -0.063 0.000 3.239 149 I HA 0.843 5.027 4.170 0.022 0.000 0.314 149 I C -0.979 175.121 176.117 -0.029 0.000 1.126 149 I CA -1.278 60.000 61.300 -0.036 0.000 0.973 149 I CB 2.118 40.101 38.000 -0.028 0.000 1.252 149 I HN 0.388 nan 8.210 nan 0.000 0.463 150 A N 1.078 123.889 122.820 -0.015 0.000 2.355 150 A HA 0.960 5.293 4.320 0.022 0.000 0.317 150 A C -0.286 177.296 177.584 -0.003 0.000 1.094 150 A CA -0.101 51.929 52.037 -0.012 0.000 0.764 150 A CB 1.222 20.217 19.000 -0.009 0.000 1.230 150 A HN 1.236 nan 8.150 nan 0.000 0.448 151 G N -0.733 108.065 108.800 -0.004 0.000 2.870 151 G HA2 0.607 4.580 3.960 0.022 0.000 0.299 151 G HA3 0.607 4.580 3.960 0.022 0.000 0.299 151 G C -1.771 173.130 174.900 0.002 0.000 1.324 151 G CA -0.458 44.644 45.100 0.004 0.000 0.808 151 G HN 1.128 nan 8.290 nan 0.000 0.535 152 V N 0.136 120.055 119.914 0.008 0.000 2.709 152 V HA 0.526 4.659 4.120 0.022 0.000 0.308 152 V C -0.916 175.184 176.094 0.011 0.000 1.062 152 V CA -0.725 61.578 62.300 0.005 0.000 0.901 152 V CB 1.826 33.651 31.823 0.005 0.000 1.003 152 V HN 0.751 nan 8.190 nan 0.000 0.425 153 L N 4.630 125.854 121.223 0.000 0.000 2.331 153 L HA 0.681 5.034 4.340 0.022 0.000 0.278 153 L C 0.136 177.012 176.870 0.010 0.000 1.106 153 L CA 0.901 55.740 54.840 -0.001 0.000 0.824 153 L CB 1.445 43.489 42.059 -0.025 0.000 1.142 153 L HN 0.682 nan 8.230 nan 0.000 0.443 154 S N 4.347 120.069 115.700 0.036 0.000 2.620 154 S HA 0.449 4.932 4.470 0.022 0.000 0.244 154 S C -0.113 174.540 174.600 0.088 0.000 1.192 154 S CA -0.480 57.751 58.200 0.052 0.000 1.148 154 S CB -0.052 63.184 63.200 0.060 0.000 1.106 154 S HN 0.911 nan 8.310 nan 0.000 0.474 155 D N 2.999 123.419 120.400 0.035 0.000 4.207 155 D HA -0.242 4.411 4.640 0.022 0.000 0.160 155 D C 0.535 176.792 176.300 -0.071 0.000 0.724 155 D CA 2.330 56.335 54.000 0.009 0.000 1.104 155 D CB -0.844 39.998 40.800 0.071 0.000 0.509 155 D HN 0.870 nan 8.370 nan 0.000 0.475 156 E N 0.472 120.568 120.200 -0.174 0.000 2.585 156 E HA 0.351 4.714 4.350 0.022 0.000 0.206 156 E C -0.416 175.732 176.600 -0.752 0.000 1.007 156 E CA -0.194 55.919 56.400 -0.479 0.000 1.028 156 E CB 0.273 29.630 29.700 -0.573 0.000 1.087 156 E HN 0.434 nan 8.360 nan 0.000 0.455 157 Y N -0.984 119.289 120.300 -0.045 0.000 2.625 157 Y HA 0.480 5.043 4.550 0.021 0.000 0.338 157 Y C -0.473 175.412 175.900 -0.024 0.000 1.123 157 Y CA -1.311 56.773 58.100 -0.027 0.000 1.046 157 Y CB 1.586 40.033 38.460 -0.021 0.000 1.299 157 Y HN -0.200 nan 8.280 nan 0.000 0.464 158 V N 3.782 123.786 119.914 0.150 0.000 2.495 158 V HA 0.516 4.649 4.120 0.022 0.000 0.298 158 V C -0.750 175.395 176.094 0.085 0.000 1.031 158 V CA -0.702 61.647 62.300 0.082 0.000 0.871 158 V CB 1.679 33.533 31.823 0.052 0.000 0.988 158 V HN 0.462 nan 8.190 nan 0.000 0.432 159 I N 3.451 124.053 120.570 0.053 0.000 2.474 159 I HA 0.590 4.773 4.170 0.022 0.000 0.294 159 I C -0.059 176.075 176.117 0.028 0.000 1.005 159 I CA -0.222 61.098 61.300 0.034 0.000 1.113 159 I CB 1.839 39.847 38.000 0.014 0.000 1.289 159 I HN 0.636 nan 8.210 nan 0.000 0.436 160 T N 4.280 118.852 114.554 0.031 0.000 2.916 160 T HA 0.360 4.723 4.350 0.022 0.000 0.305 160 T C 0.492 175.209 174.700 0.029 0.000 1.119 160 T CA -0.548 61.570 62.100 0.030 0.000 1.008 160 T CB 1.673 70.564 68.868 0.040 0.000 1.129 160 T HN 0.653 nan 8.240 nan 0.000 0.480 161 K N 1.970 122.383 120.400 0.023 0.000 2.426 161 K HA 0.110 4.443 4.320 0.022 0.000 0.193 161 K C 0.176 176.797 176.600 0.034 0.000 1.028 161 K CA 0.203 56.504 56.287 0.023 0.000 1.047 161 K CB 0.272 32.781 32.500 0.015 0.000 0.821 161 K HN 0.406 nan 8.250 nan 0.000 0.513 162 Q N 1.073 120.897 119.800 0.042 0.000 2.844 162 Q HA 0.007 4.360 4.340 0.022 0.000 0.235 162 Q C 0.736 176.784 176.000 0.080 0.000 1.336 162 Q CA 0.089 55.923 55.803 0.051 0.000 1.026 162 Q CB 0.520 29.283 28.738 0.041 0.000 1.513 162 Q HN 0.216 nan 8.270 nan 0.000 0.577 163 T N -2.428 112.174 114.554 0.080 0.000 3.098 163 T HA -0.110 4.253 4.350 0.022 0.000 0.266 163 T C 1.057 175.843 174.700 0.142 0.000 1.145 163 T CA 0.799 62.969 62.100 0.116 0.000 1.092 163 T CB 0.111 69.037 68.868 0.097 0.000 0.908 163 T HN 0.488 nan 8.240 nan 0.000 0.526 164 E N 0.298 120.563 120.200 0.108 0.000 2.268 164 E HA -0.007 4.356 4.350 0.022 0.000 0.195 164 E C 1.804 178.503 176.600 0.165 0.000 0.995 164 E CA 0.563 57.013 56.400 0.084 0.000 0.836 164 E CB -0.292 29.468 29.700 0.101 0.000 0.763 164 E HN 0.460 nan 8.360 nan 0.000 0.491 165 I N 0.391 121.099 120.570 0.231 0.000 2.423 165 I HA -0.261 3.922 4.170 0.022 0.000 0.254 165 I C 1.737 178.045 176.117 0.320 0.000 1.151 165 I CA 1.108 62.591 61.300 0.305 0.000 1.421 165 I CB -0.055 38.055 38.000 0.183 0.000 1.079 165 I HN 0.045 nan 8.210 nan 0.000 0.431 166 F N 0.106 120.124 119.950 0.114 0.000 2.243 166 F HA -0.039 4.500 4.527 0.020 0.000 0.287 166 F C 2.642 178.359 175.800 -0.138 0.000 1.067 166 F CA 1.270 59.312 58.000 0.069 0.000 1.304 166 F CB -0.638 38.420 39.000 0.097 0.000 1.087 166 F HN 0.102 nan 8.300 nan 0.000 0.513 167 S N -0.210 115.382 115.700 -0.179 0.000 2.496 167 S HA 0.006 4.489 4.470 0.022 0.000 0.224 167 S C 1.986 176.216 174.600 -0.617 0.000 0.996 167 S CA 0.546 58.561 58.200 -0.308 0.000 0.927 167 S CB -0.286 62.920 63.200 0.010 0.000 0.774 167 S HN 0.521 nan 8.310 nan 0.000 0.524 168 R N -0.695 119.369 120.500 -0.728 0.000 2.225 168 R HA 0.284 4.637 4.340 0.022 0.000 0.194 168 R C 0.782 176.182 176.300 -1.500 0.000 0.949 168 R CA 0.303 55.787 56.100 -1.027 0.000 1.088 168 R CB 0.213 29.971 30.300 -0.902 0.000 1.106 168 R HN 0.502 nan 8.270 nan 0.000 0.566 169 Y N -0.910 118.991 120.300 -0.666 0.000 2.467 169 Y HA 0.283 4.846 4.550 0.021 0.000 0.250 169 Y C -0.353 175.366 175.900 -0.301 0.000 1.155 169 Y CA -0.307 57.584 58.100 -0.348 0.000 1.249 169 Y CB 0.468 38.993 38.460 0.107 0.000 1.146 169 Y HN -0.050 nan 8.280 nan 0.000 0.524 170 F N -2.278 117.605 119.950 -0.112 0.000 3.057 170 F HA -0.342 4.201 4.527 0.027 0.000 0.287 170 F C -0.469 175.285 175.800 -0.078 0.000 0.834 170 F CA -0.220 57.602 58.000 -0.296 0.000 1.147 170 F CB -2.843 35.939 39.000 -0.364 0.000 1.245 170 F HN -0.023 nan 8.300 nan 0.000 0.509 171 Y N 0.771 121.211 120.300 0.232 0.000 2.304 171 Y HA 0.517 5.082 4.550 0.025 0.000 0.327 171 Y C 1.212 177.357 175.900 0.408 0.000 1.209 171 Y CA 0.481 58.769 58.100 0.314 0.000 1.299 171 Y CB 0.690 39.312 38.460 0.269 0.000 1.249 171 Y HN 0.360 nan 8.280 nan 0.000 0.519 172 G N 1.258 110.354 108.800 0.494 0.000 2.645 172 G HA2 -0.129 3.844 3.960 0.022 0.000 0.246 172 G HA3 -0.129 3.844 3.960 0.022 0.000 0.246 172 G C -0.579 174.526 174.900 0.342 0.000 1.322 172 G CA -0.148 45.176 45.100 0.373 0.000 0.898 172 G HN 0.866 nan 8.290 nan 0.000 0.573 173 S N -0.364 115.389 115.700 0.088 0.000 2.540 173 S HA 0.614 5.097 4.470 0.022 0.000 0.275 173 S C -0.513 173.857 174.600 -0.384 0.000 1.123 173 S CA 0.351 58.425 58.200 -0.209 0.000 0.907 173 S CB 1.366 64.535 63.200 -0.050 0.000 1.081 173 S HN 0.960 nan 8.310 nan 0.000 0.476 174 E N 2.937 122.693 120.200 -0.739 0.000 2.231 174 E HA 0.526 4.889 4.350 0.022 0.000 0.277 174 E C -1.015 175.439 176.600 -0.242 0.000 0.999 174 E CA -1.009 55.124 56.400 -0.446 0.000 0.827 174 E CB 0.934 30.370 29.700 -0.441 0.000 1.101 174 E HN 0.224 nan 8.360 nan 0.000 0.393 175 K N 2.750 123.064 120.400 -0.144 0.000 2.592 175 K HA 0.299 4.632 4.320 0.022 0.000 0.212 175 K C 0.363 176.925 176.600 -0.064 0.000 1.013 175 K CA 0.037 56.267 56.287 -0.096 0.000 1.034 175 K CB 1.159 33.607 32.500 -0.087 0.000 1.292 175 K HN 0.930 nan 8.250 nan 0.000 0.521 176 G N 3.811 112.580 108.800 -0.052 0.000 2.574 176 G HA2 -0.390 3.583 3.960 0.022 0.000 0.301 176 G HA3 -0.390 3.583 3.960 0.022 0.000 0.301 176 G C 0.160 175.051 174.900 -0.016 0.000 1.166 176 G CA 0.717 45.801 45.100 -0.027 0.000 0.971 176 G HN 0.641 nan 8.290 nan 0.000 0.542 177 D N 1.117 121.511 120.400 -0.010 0.000 2.491 177 D HA 0.494 5.147 4.640 0.022 0.000 0.228 177 D C 0.745 177.046 176.300 0.001 0.000 1.183 177 D CA -0.071 53.930 54.000 0.002 0.000 0.827 177 D CB -0.066 40.737 40.800 0.005 0.000 0.989 177 D HN 0.614 nan 8.370 nan 0.000 0.494 178 L N -0.850 120.365 121.223 -0.012 0.000 2.279 178 L HA 0.707 5.060 4.340 0.022 0.000 0.262 178 L C -0.563 176.299 176.870 -0.014 0.000 1.019 178 L CA -1.476 53.359 54.840 -0.008 0.000 0.823 178 L CB 2.413 44.461 42.059 -0.020 0.000 1.358 178 L HN -0.233 nan 8.230 nan 0.000 0.432 179 V N -0.347 119.571 119.914 0.008 0.000 2.709 179 V HA 0.415 4.549 4.120 0.022 0.000 0.308 179 V C -0.312 175.798 176.094 0.026 0.000 1.062 179 V CA -0.459 61.849 62.300 0.013 0.000 0.901 179 V CB 2.314 34.190 31.823 0.087 0.000 1.003 179 V HN 0.770 nan 8.190 nan 0.000 0.425 180 T N 6.092 120.655 114.554 0.014 0.000 2.882 180 T HA 0.684 5.047 4.350 0.022 0.000 0.287 180 T C -0.433 174.339 174.700 0.119 0.000 0.992 180 T CA -0.182 61.947 62.100 0.049 0.000 1.076 180 T CB 0.738 69.613 68.868 0.012 0.000 0.961 180 T HN 0.347 nan 8.240 nan 0.000 0.490 181 L N 2.435 123.744 121.223 0.144 0.000 2.365 181 L HA 0.480 4.833 4.340 0.022 0.000 0.273 181 L C 0.799 177.773 176.870 0.173 0.000 1.000 181 L CA -1.035 53.913 54.840 0.180 0.000 0.819 181 L CB 2.001 44.155 42.059 0.158 0.000 1.284 181 L HN 0.733 nan 8.230 nan 0.000 0.418 182 S N 1.389 117.201 115.700 0.186 0.000 2.580 182 S HA 0.120 4.603 4.470 0.022 0.000 0.266 182 S C 1.068 175.714 174.600 0.077 0.000 1.354 182 S CA -0.632 57.650 58.200 0.137 0.000 1.008 182 S CB 0.812 64.105 63.200 0.154 0.000 0.898 182 S HN 0.468 nan 8.310 nan 0.000 0.555 183 L N 1.226 122.453 121.223 0.007 0.000 2.042 183 L HA 0.016 4.369 4.340 0.022 0.000 0.210 183 L C 2.277 179.161 176.870 0.023 0.000 1.076 183 L CA 1.335 56.144 54.840 -0.053 0.000 0.749 183 L CB -1.272 40.676 42.059 -0.186 0.000 0.893 183 L HN 0.902 nan 8.230 nan 0.000 0.432 184 I N -0.333 120.309 120.570 0.119 0.000 2.286 184 I HA -0.274 3.909 4.170 0.022 0.000 0.245 184 I C 2.502 178.546 176.117 -0.122 0.000 1.104 184 I CA 1.219 62.594 61.300 0.126 0.000 1.397 184 I CB -0.086 38.004 38.000 0.150 0.000 1.072 184 I HN 0.477 nan 8.210 nan 0.000 0.417 185 E N -0.173 119.971 120.200 -0.093 0.000 2.268 185 E HA -0.156 4.207 4.350 0.022 0.000 0.195 185 E C 1.918 178.643 176.600 0.208 0.000 0.995 185 E CA 1.354 57.800 56.400 0.077 0.000 0.836 185 E CB -0.207 29.720 29.700 0.379 0.000 0.763 185 E HN 0.379 nan 8.360 nan 0.000 0.491 186 S N 0.894 116.663 115.700 0.115 0.000 2.387 186 S HA -0.082 4.401 4.470 0.022 0.000 0.226 186 S C 1.767 176.398 174.600 0.052 0.000 1.026 186 S CA 0.780 59.022 58.200 0.070 0.000 0.972 186 S CB -0.260 62.958 63.200 0.029 0.000 0.814 186 S HN 0.214 nan 8.310 nan 0.000 0.477 187 L N 0.981 122.217 121.223 0.023 0.000 2.042 187 L HA -0.089 4.264 4.340 0.022 0.000 0.210 187 L C 1.981 178.931 176.870 0.133 0.000 1.076 187 L CA 1.767 56.578 54.840 -0.048 0.000 0.749 187 L CB -1.020 40.847 42.059 -0.320 0.000 0.893 187 L HN 0.378 nan 8.230 nan 0.000 0.432 188 Y N -0.370 120.063 120.300 0.221 0.000 2.097 188 Y HA -0.252 4.312 4.550 0.024 0.000 0.282 188 Y C 2.271 178.284 175.900 0.188 0.000 1.152 188 Y CA 2.108 60.447 58.100 0.399 0.000 1.136 188 Y CB -0.383 38.416 38.460 0.565 0.000 0.975 188 Y HN 0.182 nan 8.280 nan 0.000 0.498 189 L N -0.247 121.004 121.223 0.045 0.000 2.131 189 L HA -0.207 4.146 4.340 0.022 0.000 0.210 189 L C 2.572 179.363 176.870 -0.132 0.000 1.092 189 L CA 1.206 55.951 54.840 -0.158 0.000 0.759 189 L CB -0.589 41.388 42.059 -0.138 0.000 0.903 189 L HN 0.384 nan 8.230 nan 0.000 0.435 190 L N -0.294 120.897 121.223 -0.054 0.000 2.017 190 L HA -0.237 4.116 4.340 0.022 0.000 0.208 190 L C 1.899 178.738 176.870 -0.052 0.000 1.073 190 L CA 1.636 56.447 54.840 -0.049 0.000 0.745 190 L CB -0.225 41.817 42.059 -0.029 0.000 0.894 190 L HN 0.270 nan 8.230 nan 0.000 0.432 191 D N -0.415 119.967 120.400 -0.029 0.000 2.317 191 D HA -0.076 4.577 4.640 0.022 0.000 0.211 191 D C 1.931 178.179 176.300 -0.087 0.000 0.966 191 D CA 0.568 54.563 54.000 -0.009 0.000 0.876 191 D CB 0.246 41.112 40.800 0.110 0.000 0.927 191 D HN 0.234 nan 8.370 nan 0.000 0.519 192 L N -0.403 120.698 121.223 -0.203 0.000 2.492 192 L HA 0.193 4.546 4.340 0.022 0.000 0.223 192 L C 1.644 178.428 176.870 -0.145 0.000 1.132 192 L CA 0.823 55.526 54.840 -0.229 0.000 0.850 192 L CB -0.349 41.483 42.059 -0.378 0.000 0.966 192 L HN 0.196 nan 8.230 nan 0.000 0.454 193 G N -1.392 107.339 108.800 -0.115 0.000 2.157 193 G HA2 -0.265 3.708 3.960 0.022 0.000 0.239 193 G HA3 -0.265 3.708 3.960 0.022 0.000 0.239 193 G C 1.236 176.079 174.900 -0.095 0.000 0.982 193 G CA 0.464 45.513 45.100 -0.085 0.000 0.650 193 G HN 0.253 nan 8.290 nan 0.000 0.527 194 K N -0.994 119.330 120.400 -0.127 0.000 2.352 194 K HA 0.353 4.686 4.320 0.022 0.000 0.194 194 K C 0.712 177.244 176.600 -0.114 0.000 1.038 194 K CA 0.079 56.284 56.287 -0.136 0.000 1.023 194 K CB 0.591 32.976 32.500 -0.192 0.000 0.840 194 K HN 0.532 nan 8.250 nan 0.000 0.519 195 L N 1.410 122.575 121.223 -0.097 0.000 2.305 195 L HA 0.359 4.712 4.340 0.022 0.000 0.284 195 L C -1.140 175.700 176.870 -0.050 0.000 1.013 195 L CA -0.381 54.417 54.840 -0.070 0.000 0.819 195 L CB 1.287 43.309 42.059 -0.062 0.000 1.227 195 L HN -0.064 nan 8.230 nan 0.000 0.417 196 N N 3.984 122.660 118.700 -0.040 0.000 2.485 196 N HA 0.395 5.148 4.740 0.022 0.000 0.243 196 N C -1.319 174.177 175.510 -0.023 0.000 0.987 196 N CA -0.582 52.450 53.050 -0.030 0.000 0.940 196 N CB 0.722 39.193 38.487 -0.027 0.000 1.122 196 N HN 0.475 nan 8.380 nan 0.000 0.509 197 L N 4.860 126.070 121.223 -0.023 0.000 2.260 197 L HA 0.286 4.639 4.340 0.022 0.000 0.289 197 L C 0.725 177.585 176.870 -0.017 0.000 1.057 197 L CA 0.178 55.006 54.840 -0.019 0.000 0.811 197 L CB 1.026 43.071 42.059 -0.023 0.000 1.184 197 L HN 0.673 nan 8.230 nan 0.000 0.429 198 L N 3.312 124.527 121.223 -0.013 0.000 2.156 198 L HA -0.078 4.275 4.340 0.022 0.000 0.208 198 L C 1.221 178.084 176.870 -0.012 0.000 1.095 198 L CA 1.320 56.153 54.840 -0.012 0.000 0.770 198 L CB -0.178 41.876 42.059 -0.009 0.000 0.914 198 L HN 0.864 nan 8.230 nan 0.000 0.439 199 N N -0.842 117.851 118.700 -0.012 0.000 2.234 199 N HA 0.382 5.135 4.740 0.022 0.000 0.227 199 N C -0.101 175.398 175.510 -0.017 0.000 1.151 199 N CA -0.014 53.029 53.050 -0.013 0.000 0.865 199 N CB 0.814 39.295 38.487 -0.010 0.000 1.066 199 N HN 0.098 nan 8.380 nan 0.000 0.515 200 A N 0.638 123.446 122.820 -0.020 0.000 2.594 200 A HA 0.434 4.767 4.320 0.022 0.000 0.296 200 A C -1.822 175.746 177.584 -0.027 0.000 1.061 200 A CA -0.886 51.135 52.037 -0.026 0.000 0.689 200 A CB 1.204 20.185 19.000 -0.033 0.000 1.280 200 A HN 0.398 nan 8.150 nan 0.000 0.406 201 D N 0.179 120.563 120.400 -0.027 0.000 2.549 201 D HA 0.428 5.081 4.640 0.022 0.000 0.270 201 D C 1.080 177.361 176.300 -0.032 0.000 1.181 201 D CA -0.716 53.268 54.000 -0.026 0.000 1.070 201 D CB 0.559 41.347 40.800 -0.020 0.000 1.154 201 D HN 0.486 nan 8.370 nan 0.000 0.602 202 R N -0.448 120.036 120.500 -0.027 0.000 2.083 202 R HA -0.198 4.155 4.340 0.022 0.000 0.237 202 R C 1.861 178.140 176.300 -0.035 0.000 1.137 202 R CA 1.719 57.800 56.100 -0.031 0.000 0.951 202 R CB -0.169 30.121 30.300 -0.016 0.000 0.851 202 R HN 0.674 nan 8.270 nan 0.000 0.434 203 E N -0.121 120.064 120.200 -0.024 0.000 2.130 203 E HA -0.268 4.095 4.350 0.022 0.000 0.196 203 E C 1.755 178.330 176.600 -0.042 0.000 0.998 203 E CA 1.715 58.101 56.400 -0.024 0.000 0.806 203 E CB 0.043 29.733 29.700 -0.015 0.000 0.738 203 E HN 0.242 nan 8.360 nan 0.000 0.459 204 E N 0.364 120.536 120.200 -0.046 0.000 2.047 204 E HA -0.184 4.179 4.350 0.022 0.000 0.191 204 E C 1.942 178.490 176.600 -0.087 0.000 0.987 204 E CA 0.852 57.218 56.400 -0.057 0.000 0.799 204 E CB -0.370 29.302 29.700 -0.047 0.000 0.752 204 E HN 0.264 nan 8.360 nan 0.000 0.449 205 L N -0.226 120.942 121.223 -0.092 0.000 2.046 205 L HA -0.112 4.241 4.340 0.022 0.000 0.208 205 L C 2.213 178.965 176.870 -0.196 0.000 1.077 205 L CA 1.562 56.322 54.840 -0.132 0.000 0.747 205 L CB -0.605 41.389 42.059 -0.109 0.000 0.896 205 L HN 0.126 nan 8.230 nan 0.000 0.432 206 V N -0.388 119.436 119.914 -0.150 0.000 2.379 206 V HA -0.260 3.873 4.120 0.022 0.000 0.245 206 V C 2.614 178.598 176.094 -0.184 0.000 1.044 206 V CA 1.848 64.045 62.300 -0.173 0.000 1.036 206 V CB -0.645 31.154 31.823 -0.040 0.000 0.664 206 V HN 0.490 nan 8.190 nan 0.000 0.453 207 K N 0.473 120.803 120.400 -0.117 0.000 2.059 207 K HA -0.294 4.039 4.320 0.022 0.000 0.212 207 K C 2.276 178.791 176.600 -0.141 0.000 1.050 207 K CA 2.094 58.323 56.287 -0.098 0.000 0.927 207 K CB -0.255 32.204 32.500 -0.067 0.000 0.714 207 K HN 0.211 nan 8.250 nan 0.000 0.447 208 R N 0.077 120.474 120.500 -0.171 0.000 2.081 208 R HA -0.041 4.312 4.340 0.022 0.000 0.235 208 R C 1.991 178.122 176.300 -0.281 0.000 1.131 208 R CA 1.849 57.833 56.100 -0.193 0.000 0.960 208 R CB -0.774 29.416 30.300 -0.182 0.000 0.856 208 R HN 0.348 nan 8.270 nan 0.000 0.436 209 A N 0.257 122.805 122.820 -0.453 0.000 1.930 209 A HA -0.099 4.234 4.320 0.022 0.000 0.217 209 A C 2.131 179.384 177.584 -0.551 0.000 1.175 209 A CA 1.401 52.996 52.037 -0.736 0.000 0.627 209 A CB -0.384 17.634 19.000 -1.637 0.000 0.815 209 A HN 0.341 nan 8.150 nan 0.000 0.443 210 R N -0.148 120.136 120.500 -0.360 0.000 2.120 210 R HA -0.119 4.234 4.340 0.022 0.000 0.234 210 R C 2.001 178.260 176.300 -0.068 0.000 1.123 210 R CA 1.499 57.542 56.100 -0.095 0.000 0.975 210 R CB -0.290 29.998 30.300 -0.019 0.000 0.866 210 R HN 0.686 nan 8.270 nan 0.000 0.446 211 E N 0.193 120.332 120.200 -0.102 0.000 2.110 211 E HA -0.161 4.202 4.350 0.022 0.000 0.193 211 E C 2.053 178.610 176.600 -0.072 0.000 0.988 211 E CA 1.559 57.915 56.400 -0.073 0.000 0.804 211 E CB -0.019 29.635 29.700 -0.078 0.000 0.745 211 E HN 0.232 nan 8.360 nan 0.000 0.458 212 V N 0.013 119.862 119.914 -0.109 0.000 2.992 212 V HA 0.021 4.154 4.120 0.022 0.000 0.250 212 V C 0.281 176.342 176.094 -0.055 0.000 1.090 212 V CA 0.732 62.974 62.300 -0.097 0.000 1.101 212 V CB 0.177 31.910 31.823 -0.151 0.000 0.743 212 V HN 0.004 nan 8.190 nan 0.000 0.468 213 E N 1.114 121.295 120.200 -0.033 0.000 2.176 213 E HA 0.488 4.851 4.350 0.022 0.000 0.267 213 E C -0.842 175.814 176.600 0.093 0.000 0.893 213 E CA -0.670 55.762 56.400 0.053 0.000 0.761 213 E CB 2.101 31.889 29.700 0.147 0.000 1.133 213 E HN 0.420 nan 8.360 nan 0.000 0.409 214 R N 1.521 122.071 120.500 0.082 0.000 2.531 214 R HA 0.191 4.544 4.340 0.022 0.000 0.273 214 R C 0.029 176.395 176.300 0.111 0.000 1.070 214 R CA -0.312 55.837 56.100 0.082 0.000 1.112 214 R CB 0.270 30.603 30.300 0.055 0.000 1.049 214 R HN 0.603 nan 8.270 nan 0.000 0.508 215 N N 0.438 119.201 118.700 0.106 0.000 2.708 215 N HA -0.272 4.481 4.740 0.022 0.000 0.249 215 N C 0.191 175.782 175.510 0.135 0.000 1.097 215 N CA 0.582 53.694 53.050 0.104 0.000 0.710 215 N CB -0.968 37.561 38.487 0.070 0.000 1.032 215 N HN 0.538 nan 8.380 nan 0.000 0.551 216 F N 1.230 121.215 119.950 0.057 0.000 2.091 216 F HA -0.233 4.307 4.527 0.021 0.000 0.299 216 F C 2.016 177.896 175.800 0.134 0.000 1.103 216 F CA 1.895 59.941 58.000 0.075 0.000 1.228 216 F CB -0.027 38.993 39.000 0.033 0.000 0.984 216 F HN 0.130 nan 8.300 nan 0.000 0.477 217 D N -0.152 120.260 120.400 0.020 0.000 2.117 217 D HA -0.201 4.453 4.640 0.022 0.000 0.197 217 D C 2.295 178.570 176.300 -0.042 0.000 0.987 217 D CA 1.395 55.380 54.000 -0.024 0.000 0.829 217 D CB -0.358 40.497 40.800 0.092 0.000 0.961 217 D HN 0.231 nan 8.370 nan 0.000 0.460 218 R N 1.133 121.630 120.500 -0.006 0.000 2.073 218 R HA 0.021 4.374 4.340 0.022 0.000 0.229 218 R C 2.173 178.486 176.300 0.022 0.000 1.120 218 R CA 0.966 57.074 56.100 0.013 0.000 0.967 218 R CB -0.233 30.087 30.300 0.033 0.000 0.862 218 R HN -0.026 nan 8.270 nan 0.000 0.436 219 R N -1.048 119.459 120.500 0.011 0.000 2.105 219 R HA -0.205 4.148 4.340 0.022 0.000 0.239 219 R C 1.810 178.210 176.300 0.166 0.000 1.135 219 R CA 1.752 57.922 56.100 0.117 0.000 0.967 219 R CB -0.448 29.896 30.300 0.074 0.000 0.861 219 R HN 0.373 nan 8.270 nan 0.000 0.442 220 Y N 1.435 121.558 120.300 -0.296 0.000 2.373 220 Y HA -0.063 4.500 4.550 0.021 0.000 0.293 220 Y C 1.503 177.404 175.900 0.002 0.000 1.129 220 Y CA 1.460 59.419 58.100 -0.235 0.000 1.226 220 Y CB 0.033 38.145 38.460 -0.581 0.000 1.000 220 Y HN 0.140 nan 8.280 nan 0.000 0.549 221 E N -0.822 119.312 120.200 -0.110 0.000 2.110 221 E HA -0.159 4.204 4.350 0.022 0.000 0.193 221 E C 2.189 178.732 176.600 -0.096 0.000 0.988 221 E CA 1.552 57.867 56.400 -0.141 0.000 0.804 221 E CB -0.124 29.541 29.700 -0.060 0.000 0.745 221 E HN 0.324 nan 8.360 nan 0.000 0.458 222 V N 0.416 120.340 119.914 0.016 0.000 2.407 222 V HA -0.224 3.909 4.120 0.022 0.000 0.245 222 V C 1.957 177.990 176.094 -0.102 0.000 1.041 222 V CA 1.552 63.880 62.300 0.048 0.000 1.040 222 V CB -0.487 31.479 31.823 0.239 0.000 0.671 222 V HN 0.316 nan 8.190 nan 0.000 0.455 223 Y N 1.269 121.407 120.300 -0.270 0.000 2.165 223 Y HA -0.252 4.311 4.550 0.021 0.000 0.286 223 Y C 2.726 178.382 175.900 -0.408 0.000 1.155 223 Y CA 1.917 59.699 58.100 -0.530 0.000 1.164 223 Y CB -0.131 38.180 38.460 -0.248 0.000 0.978 223 Y HN 0.048 nan 8.280 nan 0.000 0.513 224 R N 0.181 120.532 120.500 -0.249 0.000 2.092 224 R HA -0.176 4.177 4.340 0.022 0.000 0.231 224 R C 2.345 178.516 176.300 -0.215 0.000 1.119 224 R CA 1.213 57.155 56.100 -0.263 0.000 0.970 224 R CB -0.472 29.665 30.300 -0.271 0.000 0.864 224 R HN 0.469 nan 8.270 nan 0.000 0.440 225 N N 0.921 119.526 118.700 -0.160 0.000 2.166 225 N HA -0.156 4.597 4.740 0.022 0.000 0.186 225 N C 1.726 177.186 175.510 -0.082 0.000 1.019 225 N CA 1.114 54.123 53.050 -0.068 0.000 0.856 225 N CB 0.094 38.592 38.487 0.018 0.000 0.993 225 N HN 0.182 nan 8.380 nan 0.000 0.426 226 L N 0.891 122.001 121.223 -0.189 0.000 2.072 226 L HA -0.093 4.260 4.340 0.022 0.000 0.205 226 L C 2.531 179.322 176.870 -0.132 0.000 1.079 226 L CA 0.824 55.567 54.840 -0.162 0.000 0.752 226 L CB -0.285 41.526 42.059 -0.413 0.000 0.906 226 L HN 0.003 nan 8.230 nan 0.000 0.436 227 K N 0.499 120.669 120.400 -0.384 0.000 2.026 227 K HA -0.185 4.148 4.320 0.022 0.000 0.208 227 K C 1.909 178.435 176.600 -0.124 0.000 1.048 227 K CA 1.411 57.499 56.287 -0.332 0.000 0.929 227 K CB -0.386 31.757 32.500 -0.595 0.000 0.713 227 K HN 0.409 nan 8.250 nan 0.000 0.439 228 E N 0.584 120.734 120.200 -0.084 0.000 2.118 228 E HA -0.165 4.198 4.350 0.022 0.000 0.195 228 E C 1.822 178.384 176.600 -0.064 0.000 0.992 228 E CA 0.982 57.363 56.400 -0.031 0.000 0.804 228 E CB -0.092 29.596 29.700 -0.020 0.000 0.741 228 E HN 0.254 nan 8.360 nan 0.000 0.458 229 R N -0.576 119.874 120.500 -0.085 0.000 2.323 229 R HA 0.040 4.393 4.340 0.022 0.000 0.198 229 R C 1.023 177.101 176.300 -0.370 0.000 0.988 229 R CA 0.512 56.509 56.100 -0.171 0.000 1.041 229 R CB 0.311 30.558 30.300 -0.088 0.000 0.926 229 R HN 0.248 nan 8.270 nan 0.000 0.476 230 G N 0.062 108.702 108.800 -0.267 0.000 2.131 230 G HA2 -0.266 3.707 3.960 0.022 0.000 0.223 230 G HA3 -0.266 3.707 3.960 0.022 0.000 0.223 230 G C -0.003 174.677 174.900 -0.367 0.000 0.990 230 G CA -0.522 44.404 45.100 -0.290 0.000 0.671 230 G HN 0.206 nan 8.290 nan 0.000 0.521 231 F N -0.501 119.365 119.950 -0.140 0.000 2.380 231 F HA 0.641 5.181 4.527 0.022 0.000 0.321 231 F C 0.976 176.694 175.800 -0.136 0.000 1.103 231 F CA -1.023 56.904 58.000 -0.121 0.000 1.067 231 F CB 1.472 40.366 39.000 -0.176 0.000 1.265 231 F HN -0.049 nan 8.300 nan 0.000 0.517 232 V N 2.523 122.530 119.914 0.156 0.000 2.439 232 V HA 0.373 4.506 4.120 0.022 0.000 0.282 232 V C -0.479 175.678 176.094 0.104 0.000 1.039 232 V CA -0.592 61.718 62.300 0.017 0.000 0.913 232 V CB 1.374 33.150 31.823 -0.078 0.000 0.983 232 V HN 0.435 nan 8.190 nan 0.000 0.460 233 V N 6.113 126.004 119.914 -0.038 0.000 2.443 233 V HA 0.545 4.678 4.120 0.022 0.000 0.293 233 V C -0.071 176.154 176.094 0.219 0.000 1.021 233 V CA -0.773 61.504 62.300 -0.038 0.000 0.848 233 V CB 1.507 33.041 31.823 -0.482 0.000 0.998 233 V HN 0.877 nan 8.190 nan 0.000 0.424 234 K N 1.270 121.875 120.400 0.342 0.000 2.409 234 K HA 0.588 4.921 4.320 0.022 0.000 0.252 234 K C -0.282 176.579 176.600 0.435 0.000 1.036 234 K CA -0.854 55.675 56.287 0.403 0.000 0.871 234 K CB 2.120 34.863 32.500 0.405 0.000 1.374 234 K HN 0.600 nan 8.250 nan 0.000 0.459 235 T N -0.797 113.988 114.554 0.384 0.000 2.930 235 T HA 0.144 4.507 4.350 0.022 0.000 0.306 235 T C 0.953 175.845 174.700 0.320 0.000 1.045 235 T CA 0.079 62.385 62.100 0.344 0.000 1.134 235 T CB 0.368 69.411 68.868 0.293 0.000 0.961 235 T HN 0.668 nan 8.240 nan 0.000 0.545 236 G N 3.058 112.010 108.800 0.253 0.000 3.189 236 G HA2 0.075 4.048 3.960 0.022 0.000 0.225 236 G HA3 0.075 4.048 3.960 0.022 0.000 0.225 236 G C 0.927 175.969 174.900 0.236 0.000 1.159 236 G CA -0.245 45.005 45.100 0.250 0.000 0.763 236 G HN 0.783 nan 8.290 nan 0.000 0.549 237 F N 2.281 122.296 119.950 0.109 0.000 2.063 237 F HA -0.239 4.304 4.527 0.026 0.000 0.298 237 F C 2.444 178.263 175.800 0.031 0.000 1.105 237 F CA 2.062 60.097 58.000 0.059 0.000 1.215 237 F CB 0.096 39.126 39.000 0.051 0.000 0.972 237 F HN 0.098 nan 8.300 nan 0.000 0.483 238 K N -0.976 119.390 120.400 -0.057 0.000 2.360 238 K HA -0.157 4.176 4.320 0.022 0.000 0.201 238 K C 1.429 177.721 176.600 -0.514 0.000 1.046 238 K CA 1.340 57.435 56.287 -0.320 0.000 0.945 238 K CB -0.446 31.909 32.500 -0.243 0.000 0.750 238 K HN 0.335 nan 8.250 nan 0.000 0.464 239 F N -0.246 119.611 119.950 -0.154 0.000 2.664 239 F HA 0.212 4.744 4.527 0.009 0.000 0.303 239 F C 1.374 177.070 175.800 -0.174 0.000 1.092 239 F CA 0.023 57.944 58.000 -0.132 0.000 1.305 239 F CB 0.688 39.637 39.000 -0.085 0.000 1.054 239 F HN 0.084 nan 8.300 nan 0.000 0.565 240 G N 1.052 109.749 108.800 -0.172 0.000 2.168 240 G HA2 -0.313 3.660 3.960 0.022 0.000 0.257 240 G HA3 -0.313 3.660 3.960 0.022 0.000 0.257 240 G C 0.355 175.214 174.900 -0.070 0.000 0.997 240 G CA 0.530 45.531 45.100 -0.165 0.000 0.708 240 G HN 0.549 nan 8.290 nan 0.000 0.520 241 S N -1.781 113.905 115.700 -0.024 0.000 2.739 241 S HA 0.746 5.229 4.470 0.022 0.000 0.306 241 S C 1.042 175.592 174.600 -0.084 0.000 1.115 241 S CA 0.012 58.181 58.200 -0.053 0.000 0.985 241 S CB 1.884 65.045 63.200 -0.064 0.000 1.133 241 S HN 0.031 nan 8.310 nan 0.000 0.541 242 E N 0.007 120.086 120.200 -0.201 0.000 2.072 242 E HA 0.143 4.506 4.350 0.022 0.000 0.190 242 E C -0.463 175.768 176.600 -0.614 0.000 0.982 242 E CA 1.164 57.259 56.400 -0.508 0.000 0.803 242 E CB -0.138 29.041 29.700 -0.868 0.000 0.755 242 E HN 0.673 nan 8.360 nan 0.000 0.453 243 F N -0.017 119.972 119.950 0.066 0.000 2.591 243 F HA 0.338 4.876 4.527 0.019 0.000 0.309 243 F C 0.142 175.933 175.800 -0.016 0.000 1.098 243 F CA -1.345 56.696 58.000 0.068 0.000 0.937 243 F CB 1.509 40.531 39.000 0.037 0.000 1.250 243 F HN -0.268 nan 8.300 nan 0.000 0.447 244 R N 1.347 121.957 120.500 0.183 0.000 2.407 244 R HA 0.878 5.231 4.340 0.022 0.000 0.303 244 R C -1.924 174.327 176.300 -0.081 0.000 0.981 244 R CA -0.709 55.357 56.100 -0.056 0.000 0.905 244 R CB 1.779 32.008 30.300 -0.119 0.000 1.099 244 R HN 0.482 nan 8.270 nan 0.000 0.459 245 V N 3.705 123.468 119.914 -0.252 0.000 2.638 245 V HA 0.388 4.521 4.120 0.022 0.000 0.306 245 V C -1.425 174.575 176.094 -0.157 0.000 1.052 245 V CA -0.810 61.387 62.300 -0.171 0.000 0.885 245 V CB 1.607 33.222 31.823 -0.345 0.000 0.999 245 V HN 0.657 nan 8.190 nan 0.000 0.424 246 Y N 3.088 123.438 120.300 0.084 0.000 2.364 246 Y HA 0.535 5.102 4.550 0.028 0.000 0.340 246 Y C 1.240 177.337 175.900 0.329 0.000 0.975 246 Y CA -1.132 57.055 58.100 0.146 0.000 1.089 246 Y CB 1.559 40.042 38.460 0.039 0.000 1.192 246 Y HN 0.441 nan 8.280 nan 0.000 0.454 247 R N 1.287 122.071 120.500 0.473 0.000 2.120 247 R HA -0.045 4.308 4.340 0.022 0.000 0.234 247 R C 0.038 176.409 176.300 0.118 0.000 1.123 247 R CA 1.172 57.459 56.100 0.311 0.000 0.975 247 R CB 0.266 30.686 30.300 0.199 0.000 0.866 247 R HN 0.588 nan 8.270 nan 0.000 0.446 248 K N -0.324 120.149 120.400 0.122 0.000 2.589 248 K HA 0.234 4.567 4.320 0.022 0.000 0.265 248 K C -1.971 174.597 176.600 -0.054 0.000 0.935 248 K CA -0.398 55.900 56.287 0.018 0.000 0.850 248 K CB 2.338 34.838 32.500 -0.000 0.000 1.372 248 K HN -0.209 nan 8.250 nan 0.000 0.420 249 V N 3.854 123.658 119.914 -0.183 0.000 2.488 249 V HA 0.242 4.375 4.120 0.022 0.000 0.293 249 V C -0.140 175.681 176.094 -0.455 0.000 1.027 249 V CA -0.464 61.549 62.300 -0.478 0.000 0.862 249 V CB 1.476 32.794 31.823 -0.842 0.000 1.008 249 V HN 0.906 nan 8.190 nan 0.000 0.428 250 E N 2.162 122.156 120.200 -0.344 0.000 2.489 250 E HA 0.277 4.641 4.350 0.022 0.000 0.204 250 E C 0.454 176.985 176.600 -0.115 0.000 1.006 250 E CA 0.178 56.497 56.400 -0.136 0.000 0.936 250 E CB 1.248 30.910 29.700 -0.063 0.000 1.002 250 E HN 0.505 nan 8.360 nan 0.000 0.488 251 S N -0.526 114.937 115.700 -0.394 0.000 2.543 251 S HA 0.105 4.588 4.470 0.022 0.000 0.274 251 S C 0.767 175.171 174.600 -0.326 0.000 1.149 251 S CA -0.464 57.645 58.200 -0.152 0.000 0.866 251 S CB 1.507 64.662 63.200 -0.076 0.000 1.111 251 S HN 0.022 nan 8.310 nan 0.000 0.457 252 V N 0.889 120.783 119.914 -0.033 0.000 2.453 252 V HA -0.096 4.037 4.120 0.022 0.000 0.252 252 V C 1.513 177.584 176.094 -0.038 0.000 1.068 252 V CA 2.276 64.566 62.300 -0.018 0.000 1.070 252 V CB -0.831 31.089 31.823 0.160 0.000 0.664 252 V HN 0.812 nan 8.190 nan 0.000 0.461 253 D N 0.479 120.868 120.400 -0.018 0.000 2.350 253 D HA -0.095 4.558 4.640 0.022 0.000 0.216 253 D C 1.533 177.856 176.300 0.038 0.000 0.968 253 D CA 1.378 55.392 54.000 0.023 0.000 0.894 253 D CB -0.252 40.574 40.800 0.043 0.000 0.909 253 D HN 0.544 nan 8.370 nan 0.000 0.520 254 D N -0.362 120.011 120.400 -0.044 0.000 2.349 254 D HA 0.062 4.715 4.640 0.022 0.000 0.215 254 D C 2.165 178.477 176.300 0.020 0.000 1.016 254 D CA -0.052 53.971 54.000 0.037 0.000 0.870 254 D CB 0.119 40.841 40.800 -0.131 0.000 0.917 254 D HN 0.217 nan 8.370 nan 0.000 0.524 255 L N 0.813 121.992 121.223 -0.074 0.000 2.079 255 L HA -0.128 4.225 4.340 0.022 0.000 0.210 255 L C -0.577 176.378 176.870 0.142 0.000 1.081 255 L CA 1.167 56.040 54.840 0.054 0.000 0.752 255 L CB -1.396 40.692 42.059 0.048 0.000 0.896 255 L HN 0.030 nan 8.230 nan 0.000 0.433 256 P HA -0.114 nan 4.420 nan 0.000 0.239 256 P C 0.099 177.182 177.300 -0.361 0.000 1.184 256 P CA 1.259 64.193 63.100 -0.277 0.000 0.760 256 P CB -0.064 31.311 31.700 -0.541 0.000 0.884 257 H N -1.714 117.444 119.070 0.147 0.000 2.481 257 H HA 0.207 4.769 4.556 0.010 0.000 0.273 257 H C 0.351 175.640 175.328 -0.065 0.000 1.145 257 H CA -0.513 55.559 56.048 0.039 0.000 0.964 257 H CB -0.027 29.762 29.762 0.045 0.000 1.722 257 H HN 0.021 nan 8.280 nan 0.000 0.573 258 S N -0.200 115.297 115.700 -0.339 0.000 2.563 258 S HA -0.049 4.434 4.470 0.022 0.000 0.284 258 S C 1.008 175.353 174.600 -0.425 0.000 1.331 258 S CA -0.312 57.367 58.200 -0.870 0.000 1.047 258 S CB 1.354 63.804 63.200 -1.249 0.000 0.859 258 S HN 0.478 nan 8.310 nan 0.000 0.514 259 E N 0.708 120.679 120.200 -0.383 0.000 2.318 259 E HA 0.194 4.557 4.350 0.022 0.000 0.193 259 E C -0.748 175.424 176.600 -0.713 0.000 0.998 259 E CA 0.584 56.677 56.400 -0.512 0.000 0.859 259 E CB 0.125 29.452 29.700 -0.620 0.000 0.812 259 E HN 0.756 nan 8.360 nan 0.000 0.492 260 Y N -0.504 119.617 120.300 -0.298 0.000 2.512 260 Y HA 0.489 5.060 4.550 0.035 0.000 0.348 260 Y C -0.442 175.252 175.900 -0.343 0.000 0.990 260 Y CA -1.116 56.805 58.100 -0.297 0.000 1.033 260 Y CB 1.553 39.802 38.460 -0.352 0.000 1.259 260 Y HN -0.239 nan 8.280 nan 0.000 0.461 261 L N 2.891 124.036 121.223 -0.131 0.000 2.346 261 L HA 0.816 5.169 4.340 0.022 0.000 0.274 261 L C -1.146 175.635 176.870 -0.148 0.000 1.007 261 L CA -1.236 53.492 54.840 -0.187 0.000 0.818 261 L CB 1.967 43.883 42.059 -0.238 0.000 1.284 261 L HN 0.323 nan 8.230 nan 0.000 0.424 262 V N 1.006 120.861 119.914 -0.098 0.000 2.638 262 V HA 0.445 4.578 4.120 0.022 0.000 0.306 262 V C -1.049 174.990 176.094 -0.091 0.000 1.052 262 V CA -0.598 61.657 62.300 -0.074 0.000 0.885 262 V CB 2.312 34.177 31.823 0.070 0.000 0.999 262 V HN 0.643 nan 8.190 nan 0.000 0.424 263 D N 2.508 122.802 120.400 -0.177 0.000 2.350 263 D HA 0.638 5.291 4.640 0.022 0.000 0.238 263 D C -0.635 175.697 176.300 0.053 0.000 0.989 263 D CA -0.271 53.671 54.000 -0.096 0.000 0.921 263 D CB 2.340 43.046 40.800 -0.158 0.000 1.297 263 D HN 0.373 nan 8.370 nan 0.000 0.490 264 I N 1.617 122.237 120.570 0.084 0.000 2.328 264 I HA 0.365 4.548 4.170 0.022 0.000 0.287 264 I C 0.763 176.973 176.117 0.154 0.000 1.012 264 I CA -0.328 61.046 61.300 0.125 0.000 1.195 264 I CB 1.723 39.777 38.000 0.090 0.000 1.350 264 I HN 0.427 nan 8.210 nan 0.000 0.464 265 A N 3.517 126.461 122.820 0.206 0.000 1.973 265 A HA 0.121 4.454 4.320 0.022 0.000 0.210 265 A C 0.939 178.590 177.584 0.111 0.000 1.200 265 A CA 0.353 52.487 52.037 0.163 0.000 0.707 265 A CB -0.059 19.039 19.000 0.163 0.000 0.862 265 A HN 0.743 nan 8.150 nan 0.000 0.461 266 D N -0.597 119.888 120.400 0.141 0.000 3.417 266 D HA -0.187 4.466 4.640 0.022 0.000 0.163 266 D C 0.886 177.247 176.300 0.103 0.000 1.070 266 D CA 1.867 55.941 54.000 0.124 0.000 1.047 266 D CB -1.287 39.557 40.800 0.074 0.000 0.514 266 D HN 0.279 nan 8.370 nan 0.000 0.532 267 S N 0.329 116.067 115.700 0.064 0.000 2.605 267 S HA 0.100 4.583 4.470 0.022 0.000 0.217 267 S C 0.661 175.267 174.600 0.009 0.000 0.958 267 S CA -0.123 58.099 58.200 0.037 0.000 0.919 267 S CB 0.145 63.366 63.200 0.035 0.000 0.780 267 S HN 0.159 nan 8.310 nan 0.000 0.507 268 R N 2.536 123.041 120.500 0.008 0.000 2.537 268 R HA 0.086 4.440 4.340 0.022 0.000 0.280 268 R C -0.077 176.202 176.300 -0.034 0.000 1.058 268 R CA 0.098 56.194 56.100 -0.006 0.000 1.057 268 R CB 0.310 30.610 30.300 0.002 0.000 0.973 268 R HN 0.298 nan 8.270 nan 0.000 0.438 269 E N 3.719 123.897 120.200 -0.036 0.000 2.238 269 E HA -0.018 4.345 4.350 0.022 0.000 0.264 269 E C 0.161 176.717 176.600 -0.073 0.000 1.136 269 E CA 0.345 56.712 56.400 -0.054 0.000 0.929 269 E CB 0.382 30.058 29.700 -0.040 0.000 1.010 269 E HN 0.268 nan 8.360 nan 0.000 0.440 270 I N 3.309 123.808 120.570 -0.118 0.000 2.395 270 I HA 0.133 4.316 4.170 0.022 0.000 0.289 270 I C 1.074 177.095 176.117 -0.160 0.000 1.023 270 I CA -0.411 60.795 61.300 -0.158 0.000 1.350 270 I CB 0.536 38.368 38.000 -0.279 0.000 1.409 270 I HN 0.176 nan 8.210 nan 0.000 0.507 271 R N 5.505 125.927 120.500 -0.130 0.000 2.340 271 R HA 0.261 4.614 4.340 0.022 0.000 0.300 271 R C 1.098 177.307 176.300 -0.152 0.000 1.069 271 R CA -0.528 55.505 56.100 -0.111 0.000 0.984 271 R CB 1.098 31.357 30.300 -0.069 0.000 1.003 271 R HN 0.561 nan 8.270 nan 0.000 0.459 272 L N 2.819 123.958 121.223 -0.140 0.000 2.131 272 L HA -0.209 4.144 4.340 0.022 0.000 0.210 272 L C 2.360 179.159 176.870 -0.118 0.000 1.092 272 L CA 1.235 55.974 54.840 -0.168 0.000 0.759 272 L CB -0.291 41.708 42.059 -0.100 0.000 0.903 272 L HN 0.722 nan 8.230 nan 0.000 0.435 273 I N 0.111 120.642 120.570 -0.066 0.000 2.264 273 I HA -0.352 3.831 4.170 0.022 0.000 0.248 273 I C 1.988 178.079 176.117 -0.043 0.000 1.111 273 I CA 1.578 62.857 61.300 -0.035 0.000 1.382 273 I CB -0.074 37.913 38.000 -0.022 0.000 1.060 273 I HN 0.327 nan 8.210 nan 0.000 0.418 274 D N 0.421 120.781 120.400 -0.066 0.000 2.117 274 D HA -0.189 4.464 4.640 0.022 0.000 0.198 274 D C 2.011 178.273 176.300 -0.064 0.000 0.982 274 D CA 1.134 55.104 54.000 -0.051 0.000 0.828 274 D CB -0.405 40.369 40.800 -0.044 0.000 0.967 274 D HN 0.342 nan 8.370 nan 0.000 0.464 275 L N 1.110 122.223 121.223 -0.183 0.000 2.012 275 L HA -0.176 4.177 4.340 0.022 0.000 0.210 275 L C 2.204 178.951 176.870 -0.206 0.000 1.073 275 L CA 2.012 56.676 54.840 -0.292 0.000 0.748 275 L CB -0.502 41.165 42.059 -0.654 0.000 0.891 275 L HN -0.020 nan 8.230 nan 0.000 0.431 276 A N -0.260 122.484 122.820 -0.126 0.000 1.883 276 A HA -0.279 4.054 4.320 0.022 0.000 0.217 276 A C 2.527 180.166 177.584 0.090 0.000 1.186 276 A CA 1.963 54.050 52.037 0.083 0.000 0.624 276 A CB -0.736 18.361 19.000 0.163 0.000 0.822 276 A HN 0.562 nan 8.150 nan 0.000 0.444 277 R N -0.430 120.096 120.500 0.042 0.000 2.081 277 R HA -0.090 4.263 4.340 0.022 0.000 0.235 277 R C 2.271 178.602 176.300 0.051 0.000 1.131 277 R CA 1.509 57.635 56.100 0.043 0.000 0.960 277 R CB -0.415 29.897 30.300 0.021 0.000 0.856 277 R HN 0.430 nan 8.270 nan 0.000 0.436 278 A N 0.207 123.058 122.820 0.052 0.000 1.898 278 A HA -0.081 4.252 4.320 0.022 0.000 0.216 278 A C 2.245 179.870 177.584 0.070 0.000 1.181 278 A CA 1.521 53.593 52.037 0.058 0.000 0.620 278 A CB -0.470 18.590 19.000 0.099 0.000 0.819 278 A HN 0.231 nan 8.150 nan 0.000 0.442 279 V N -0.211 119.765 119.914 0.103 0.000 2.427 279 V HA -0.214 3.919 4.120 0.022 0.000 0.248 279 V C 2.625 178.813 176.094 0.157 0.000 1.051 279 V CA 2.241 64.636 62.300 0.159 0.000 1.048 279 V CB -0.764 31.201 31.823 0.236 0.000 0.666 279 V HN 0.639 nan 8.190 nan 0.000 0.456 280 R N -0.415 120.172 120.500 0.145 0.000 2.090 280 R HA -0.046 4.307 4.340 0.022 0.000 0.228 280 R C 2.346 178.695 176.300 0.081 0.000 1.110 280 R CA 1.042 57.211 56.100 0.115 0.000 0.973 280 R CB -0.218 30.141 30.300 0.099 0.000 0.869 280 R HN 0.399 nan 8.270 nan 0.000 0.440 281 L N 0.541 121.806 121.223 0.070 0.000 2.046 281 L HA -0.094 4.259 4.340 0.022 0.000 0.208 281 L C 2.154 179.064 176.870 0.068 0.000 1.077 281 L CA 2.136 57.015 54.840 0.065 0.000 0.747 281 L CB -0.999 41.097 42.059 0.061 0.000 0.896 281 L HN 0.326 nan 8.230 nan 0.000 0.432 282 A N -0.387 122.463 122.820 0.049 0.000 1.908 282 A HA -0.306 4.027 4.320 0.022 0.000 0.218 282 A C 2.227 179.826 177.584 0.025 0.000 1.181 282 A CA 1.890 53.933 52.037 0.010 0.000 0.627 282 A CB -0.714 18.283 19.000 -0.005 0.000 0.818 282 A HN 0.675 nan 8.150 nan 0.000 0.445 283 Q N -0.237 119.597 119.800 0.057 0.000 2.096 283 Q HA -0.230 4.123 4.340 0.022 0.000 0.204 283 Q C 1.846 177.873 176.000 0.045 0.000 0.982 283 Q CA 1.785 57.622 55.803 0.057 0.000 0.850 283 Q CB -0.301 28.485 28.738 0.081 0.000 0.901 283 Q HN 0.707 nan 8.270 nan 0.000 0.422 284 N N 0.077 118.808 118.700 0.051 0.000 2.166 284 N HA -0.134 4.619 4.740 0.022 0.000 0.186 284 N C 1.726 177.268 175.510 0.053 0.000 1.019 284 N CA 1.779 54.858 53.050 0.048 0.000 0.856 284 N CB 0.143 38.659 38.487 0.049 0.000 0.993 284 N HN 0.371 nan 8.380 nan 0.000 0.426 285 V N -2.219 117.734 119.914 0.064 0.000 3.647 285 V HA 0.320 4.453 4.120 0.022 0.000 0.279 285 V C 0.327 176.444 176.094 0.037 0.000 1.314 285 V CA -0.062 62.289 62.300 0.085 0.000 1.125 285 V CB -0.380 31.558 31.823 0.192 0.000 0.907 285 V HN 0.153 nan 8.190 nan 0.000 0.434 286 R N -0.101 120.407 120.500 0.013 0.000 3.305 286 R HA -0.114 4.239 4.340 0.022 0.000 0.268 286 R C -0.233 176.031 176.300 -0.060 0.000 1.087 286 R CA 0.752 56.846 56.100 -0.010 0.000 0.725 286 R CB -1.760 28.542 30.300 0.004 0.000 1.233 286 R HN 0.701 nan 8.270 nan 0.000 0.416 287 K N 0.165 120.513 120.400 -0.086 0.000 2.409 287 K HA 0.539 4.872 4.320 0.022 0.000 0.252 287 K C -0.304 176.224 176.600 -0.121 0.000 1.036 287 K CA -1.109 55.077 56.287 -0.169 0.000 0.871 287 K CB 1.790 34.135 32.500 -0.259 0.000 1.374 287 K HN 0.004 nan 8.250 nan 0.000 0.459 288 R N 0.802 121.211 120.500 -0.151 0.000 2.474 288 R HA 0.346 4.699 4.340 0.022 0.000 0.295 288 R C -0.534 175.771 176.300 0.008 0.000 0.980 288 R CA -0.931 55.159 56.100 -0.016 0.000 0.934 288 R CB 1.116 31.440 30.300 0.040 0.000 1.101 288 R HN 0.380 nan 8.270 nan 0.000 0.469 289 M N 3.047 122.666 119.600 0.032 0.000 2.084 289 M HA 0.213 4.706 4.480 0.022 0.000 0.351 289 M C -1.364 174.888 176.300 -0.080 0.000 1.240 289 M CA -0.348 54.915 55.300 -0.063 0.000 1.083 289 M CB 1.200 33.787 32.600 -0.022 0.000 1.593 289 M HN 0.289 nan 8.290 nan 0.000 0.463 290 V N 6.613 126.397 119.914 -0.216 0.000 2.495 290 V HA 0.540 4.673 4.120 0.022 0.000 0.298 290 V C -0.991 174.903 176.094 -0.333 0.000 1.031 290 V CA -0.529 61.685 62.300 -0.143 0.000 0.871 290 V CB 1.553 33.314 31.823 -0.103 0.000 0.988 290 V HN 0.670 nan 8.190 nan 0.000 0.432 291 F N 2.751 122.805 119.950 0.173 0.000 2.427 291 F HA 0.757 5.296 4.527 0.022 0.000 0.346 291 F C 0.614 176.532 175.800 0.196 0.000 1.120 291 F CA -0.577 57.526 58.000 0.172 0.000 1.033 291 F CB 1.580 40.679 39.000 0.165 0.000 1.126 291 F HN 0.548 nan 8.300 nan 0.000 0.462 292 A N 3.736 126.704 122.820 0.246 0.000 2.327 292 A HA 0.676 5.009 4.320 0.022 0.000 0.283 292 A C -1.474 176.176 177.584 0.110 0.000 1.127 292 A CA -0.428 51.611 52.037 0.002 0.000 0.810 292 A CB 0.154 19.136 19.000 -0.030 0.000 1.066 292 A HN 0.809 nan 8.150 nan 0.000 0.492 293 Y N 0.416 120.617 120.300 -0.165 0.000 2.361 293 Y HA 0.566 5.128 4.550 0.020 0.000 0.328 293 Y C 0.613 176.425 175.900 -0.147 0.000 1.044 293 Y CA -0.536 57.507 58.100 -0.094 0.000 1.085 293 Y CB 0.499 38.938 38.460 -0.035 0.000 1.194 293 Y HN 1.747 nan 8.280 nan 0.000 0.438 294 G N 4.301 112.996 108.800 -0.175 0.000 2.672 294 G HA2 -0.414 3.559 3.960 0.022 0.000 0.324 294 G HA3 -0.414 3.559 3.960 0.022 0.000 0.324 294 G C 0.552 175.248 174.900 -0.340 0.000 1.286 294 G CA 1.014 45.980 45.100 -0.223 0.000 1.004 294 G HN 1.166 nan 8.290 nan 0.000 0.548 295 K N 1.028 121.208 120.400 -0.366 0.000 2.437 295 K HA 0.269 4.602 4.320 0.022 0.000 0.205 295 K C 0.170 176.447 176.600 -0.538 0.000 1.026 295 K CA -0.204 55.866 56.287 -0.361 0.000 1.153 295 K CB 0.255 32.644 32.500 -0.185 0.000 0.863 295 K HN 0.361 nan 8.250 nan 0.000 0.502 296 N N 0.912 119.112 118.700 -0.834 0.000 2.483 296 N HA 0.361 5.114 4.740 0.022 0.000 0.285 296 N C -1.153 173.712 175.510 -1.075 0.000 1.210 296 N CA -0.374 52.169 53.050 -0.844 0.000 0.931 296 N CB 0.737 38.709 38.487 -0.859 0.000 1.220 296 N HN 0.002 nan 8.380 nan 0.000 0.542 297 Y N -0.416 119.813 120.300 -0.118 0.000 2.524 297 Y HA 0.564 5.127 4.550 0.022 0.000 0.347 297 Y C -0.381 175.606 175.900 0.144 0.000 1.005 297 Y CA -0.795 57.327 58.100 0.037 0.000 1.025 297 Y CB 2.304 40.710 38.460 -0.089 0.000 1.275 297 Y HN 0.111 nan 8.280 nan 0.000 0.460 298 L N 2.735 124.136 121.223 0.297 0.000 2.436 298 L HA 0.617 4.970 4.340 0.022 0.000 0.268 298 L C -1.492 175.385 176.870 0.011 0.000 0.974 298 L CA -0.674 54.218 54.840 0.087 0.000 0.826 298 L CB 1.720 43.819 42.059 0.068 0.000 1.291 298 L HN 0.901 nan 8.230 nan 0.000 0.406 299 C N 4.042 123.125 119.300 -0.362 0.000 2.456 299 C HA 0.731 5.204 4.460 0.022 0.000 0.325 299 C C -0.771 173.994 174.990 -0.374 0.000 1.217 299 C CA -0.506 58.331 59.018 -0.302 0.000 1.687 299 C CB 0.955 28.318 27.740 -0.628 0.000 2.270 299 C HN 0.614 nan 8.230 nan 0.000 0.499 300 F N 3.266 123.246 119.950 0.050 0.000 2.532 300 F HA 0.632 5.169 4.527 0.016 0.000 0.321 300 F C 0.170 176.101 175.800 0.217 0.000 1.089 300 F CA -0.254 57.812 58.000 0.110 0.000 0.926 300 F CB 1.658 40.666 39.000 0.013 0.000 1.168 300 F HN 0.718 nan 8.300 nan 0.000 0.459 301 E N 1.237 121.729 120.200 0.488 0.000 2.331 301 E HA 0.465 4.828 4.350 0.022 0.000 0.275 301 E C -1.346 175.515 176.600 0.434 0.000 0.895 301 E CA -1.300 55.348 56.400 0.415 0.000 0.753 301 E CB 2.223 32.110 29.700 0.312 0.000 1.216 301 E HN 0.616 nan 8.360 nan 0.000 0.434 302 R N 1.850 122.563 120.500 0.355 0.000 2.389 302 R HA 0.348 4.701 4.340 0.022 0.000 0.295 302 R C -0.232 176.119 176.300 0.085 0.000 1.075 302 R CA -0.312 55.877 56.100 0.148 0.000 1.005 302 R CB 0.835 31.167 30.300 0.055 0.000 0.987 302 R HN 0.512 nan 8.270 nan 0.000 0.452 303 V N 1.465 121.411 119.914 0.053 0.000 3.046 303 V HA 0.407 4.540 4.120 0.022 0.000 0.316 303 V C 0.878 176.997 176.094 0.041 0.000 1.104 303 V CA -0.710 61.616 62.300 0.043 0.000 1.006 303 V CB 1.964 33.806 31.823 0.033 0.000 1.058 303 V HN 0.944 nan 8.190 nan 0.000 0.440 304 K N 1.131 121.545 120.400 0.023 0.000 2.148 304 K HA 0.256 4.589 4.320 0.022 0.000 0.204 304 K C 0.380 177.004 176.600 0.041 0.000 1.050 304 K CA 1.564 57.872 56.287 0.035 0.000 0.942 304 K CB 0.311 32.816 32.500 0.008 0.000 0.724 304 K HN 0.780 nan 8.250 nan 0.000 0.446 305 V N 0.000 119.870 119.914 -0.073 0.000 2.409 305 V HA 0.000 4.133 4.120 0.022 0.000 0.244 305 V CA 0.000 62.091 62.300 -0.348 0.000 1.235 305 V CB 0.000 31.625 31.823 -0.330 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556