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_A 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 0.000 176.394 176.300 0.157 0.000 2.045 62 D CA 0.000 54.047 54.000 0.079 0.000 0.868 62 D CB 0.000 40.840 40.800 0.067 0.000 0.688 63 F N 1.361 121.317 119.950 0.011 0.000 2.113 63 F HA -0.129 4.403 4.527 0.009 0.000 0.297 63 F C 2.236 178.090 175.800 0.089 0.000 1.103 63 F CA 2.028 60.040 58.000 0.020 0.000 1.248 63 F CB 0.247 39.208 39.000 -0.065 0.000 0.999 63 F HN 0.111 nan 8.300 nan 0.000 0.475 64 S N -0.457 115.200 115.700 -0.072 0.000 2.387 64 S HA -0.151 4.324 4.470 0.008 0.000 0.226 64 S C 1.822 176.377 174.600 -0.075 0.000 1.026 64 S CA 1.503 59.526 58.200 -0.294 0.000 0.972 64 S CB -0.473 62.658 63.200 -0.115 0.000 0.814 64 S HN 0.416 nan 8.310 nan 0.000 0.477 65 T N 0.843 115.484 114.554 0.147 0.000 2.684 65 T HA -0.149 4.206 4.350 0.008 0.000 0.267 65 T C 1.511 176.345 174.700 0.223 0.000 1.036 65 T CA 1.471 63.718 62.100 0.244 0.000 1.148 65 T CB -0.448 68.528 68.868 0.180 0.000 0.863 65 T HN 0.510 nan 8.240 nan 0.000 0.436 66 Y N -0.170 120.164 120.300 0.058 0.000 2.242 66 Y HA -0.168 4.387 4.550 0.008 0.000 0.291 66 Y C 2.265 178.198 175.900 0.056 0.000 1.137 66 Y CA 1.157 59.305 58.100 0.080 0.000 1.181 66 Y CB -0.179 38.357 38.460 0.127 0.000 0.989 66 Y HN 0.239 nan 8.280 nan 0.000 0.527 67 Y N -0.561 119.619 120.300 -0.200 0.000 2.263 67 Y HA -0.219 4.337 4.550 0.008 0.000 0.292 67 Y C 1.778 177.540 175.900 -0.230 0.000 1.130 67 Y CA 1.412 59.280 58.100 -0.387 0.000 1.179 67 Y CB -0.824 37.001 38.460 -1.060 0.000 0.998 67 Y HN 0.160 nan 8.280 nan 0.000 0.532 68 F N -1.445 118.427 119.950 -0.131 0.000 2.134 68 F HA -0.256 4.277 4.527 0.010 0.000 0.299 68 F C 2.310 177.986 175.800 -0.207 0.000 1.097 68 F CA 1.282 59.176 58.000 -0.176 0.000 1.264 68 F CB -0.562 38.379 39.000 -0.098 0.000 1.001 68 F HN -0.162 nan 8.300 nan 0.000 0.479 69 V N -0.668 119.249 119.914 0.005 0.000 2.261 69 V HA -0.343 3.782 4.120 0.008 0.000 0.246 69 V C 1.970 177.957 176.094 -0.179 0.000 1.047 69 V CA 1.975 64.224 62.300 -0.086 0.000 1.015 69 V CB -1.000 30.772 31.823 -0.086 0.000 0.642 69 V HN 0.362 nan 8.190 nan 0.000 0.446 70 Y N 1.398 121.503 120.300 -0.324 0.000 2.062 70 Y HA -0.321 4.234 4.550 0.008 0.000 0.276 70 Y C 2.682 178.395 175.900 -0.313 0.000 1.189 70 Y CA 2.383 60.293 58.100 -0.318 0.000 1.130 70 Y CB -0.266 38.011 38.460 -0.304 0.000 0.959 70 Y HN 0.301 nan 8.280 nan 0.000 0.499 71 E N -0.444 119.524 120.200 -0.386 0.000 2.110 71 E HA -0.252 4.103 4.350 0.008 0.000 0.193 71 E C 1.807 178.243 176.600 -0.273 0.000 0.988 71 E CA 1.545 57.726 56.400 -0.364 0.000 0.804 71 E CB -0.363 29.133 29.700 -0.341 0.000 0.745 71 E HN 0.614 nan 8.360 nan 0.000 0.458 72 D N 0.564 120.842 120.400 -0.203 0.000 2.117 72 D HA -0.102 4.543 4.640 0.008 0.000 0.198 72 D C 2.050 178.231 176.300 -0.199 0.000 0.982 72 D CA 0.769 54.688 54.000 -0.135 0.000 0.828 72 D CB 0.029 40.804 40.800 -0.042 0.000 0.967 72 D HN 0.072 nan 8.370 nan 0.000 0.464 73 L N -0.372 120.671 121.223 -0.300 0.000 2.109 73 L HA 0.010 4.355 4.340 0.008 0.000 0.207 73 L C 2.743 179.410 176.870 -0.338 0.000 1.086 73 L CA 0.490 55.117 54.840 -0.356 0.000 0.760 73 L CB -0.394 41.394 42.059 -0.451 0.000 0.910 73 L HN -0.005 nan 8.230 nan 0.000 0.437 74 R N 0.398 120.629 120.500 -0.448 0.000 2.083 74 R HA -0.163 4.182 4.340 0.008 0.000 0.237 74 R C 1.680 177.853 176.300 -0.212 0.000 1.137 74 R CA 1.637 57.518 56.100 -0.365 0.000 0.951 74 R CB -0.419 29.594 30.300 -0.479 0.000 0.851 74 R HN 0.342 nan 8.270 nan 0.000 0.434 75 D N -0.121 120.168 120.400 -0.185 0.000 2.312 75 D HA -0.054 4.591 4.640 0.008 0.000 0.211 75 D C 1.618 177.858 176.300 -0.101 0.000 0.964 75 D CA 0.635 54.565 54.000 -0.116 0.000 0.877 75 D CB -0.021 40.721 40.800 -0.096 0.000 0.924 75 D HN 0.148 nan 8.370 nan 0.000 0.515 76 R N -0.454 119.972 120.500 -0.124 0.000 2.316 76 R HA 0.131 4.475 4.340 0.008 0.000 0.202 76 R C 1.220 177.461 176.300 -0.097 0.000 1.029 76 R CA 0.664 56.699 56.100 -0.108 0.000 1.018 76 R CB 0.238 30.459 30.300 -0.131 0.000 0.888 76 R HN 0.113 nan 8.270 nan 0.000 0.471 77 G N 0.667 109.406 108.800 -0.102 0.000 2.131 77 G HA2 -0.237 3.728 3.960 0.008 0.000 0.201 77 G HA3 -0.237 3.728 3.960 0.008 0.000 0.201 77 G C -0.603 174.250 174.900 -0.079 0.000 1.000 77 G CA -0.403 44.651 45.100 -0.077 0.000 0.680 77 G HN 0.350 nan 8.290 nan 0.000 0.514 78 N N -0.006 118.629 118.700 -0.109 0.000 2.508 78 N HA 0.556 5.301 4.740 0.008 0.000 0.285 78 N C 0.035 175.495 175.510 -0.083 0.000 1.144 78 N CA -0.379 52.615 53.050 -0.094 0.000 0.978 78 N CB 0.863 39.277 38.487 -0.121 0.000 1.180 78 N HN 0.187 nan 8.380 nan 0.000 0.484 79 K N 0.818 121.192 120.400 -0.044 0.000 2.276 79 K HA 0.352 4.676 4.320 0.008 0.000 0.285 79 K C -1.198 175.396 176.600 -0.011 0.000 1.062 79 K CA -0.397 55.879 56.287 -0.018 0.000 0.918 79 K CB 0.693 33.197 32.500 0.005 0.000 1.055 79 K HN 0.212 nan 8.250 nan 0.000 0.477 80 V N 4.444 124.357 119.914 -0.002 0.000 2.398 80 V HA 0.261 4.386 4.120 0.008 0.000 0.286 80 V C -0.224 175.942 176.094 0.122 0.000 1.026 80 V CA -0.782 61.529 62.300 0.020 0.000 0.868 80 V CB 1.321 33.090 31.823 -0.090 0.000 0.982 80 V HN 0.627 nan 8.190 nan 0.000 0.443 81 K N 4.832 125.303 120.400 0.118 0.000 2.213 81 K HA 0.619 4.944 4.320 0.008 0.000 0.270 81 K C -0.947 175.754 176.600 0.169 0.000 1.002 81 K CA -0.618 55.749 56.287 0.132 0.000 0.868 81 K CB 1.162 33.722 32.500 0.101 0.000 1.093 81 K HN 0.599 nan 8.250 nan 0.000 0.454 82 I N 3.861 124.538 120.570 0.178 0.000 2.352 82 I HA 0.096 4.271 4.170 0.008 0.000 0.290 82 I C -0.370 175.860 176.117 0.188 0.000 1.036 82 I CA -0.068 61.359 61.300 0.211 0.000 1.336 82 I CB 1.391 39.509 38.000 0.197 0.000 1.407 82 I HN 0.552 nan 8.210 nan 0.000 0.497 83 Q N 5.307 125.247 119.800 0.233 0.000 2.695 83 Q HA 0.495 4.839 4.340 0.008 0.000 0.246 83 Q C 0.070 176.235 176.000 0.276 0.000 0.961 83 Q CA 0.385 56.312 55.803 0.208 0.000 0.708 83 Q CB 1.263 30.096 28.738 0.158 0.000 1.282 83 Q HN 0.855 nan 8.270 nan 0.000 0.482 84 G N 2.832 111.764 108.800 0.219 0.000 2.565 84 G HA2 -0.392 3.573 3.960 0.008 0.000 0.295 84 G HA3 -0.392 3.573 3.960 0.008 0.000 0.295 84 G C 0.500 175.541 174.900 0.235 0.000 1.165 84 G CA 0.483 45.715 45.100 0.219 0.000 0.977 84 G HN 0.678 nan 8.290 nan 0.000 0.546 85 E N 0.258 120.620 120.200 0.270 0.000 2.479 85 E HA 0.379 4.734 4.350 0.008 0.000 0.193 85 E C 0.075 176.711 176.600 0.060 0.000 1.049 85 E CA -0.022 56.427 56.400 0.081 0.000 0.870 85 E CB 0.152 29.792 29.700 -0.100 0.000 0.944 85 E HN 0.328 nan 8.360 nan 0.000 0.492 86 F N 1.135 121.200 119.950 0.192 0.000 2.483 86 F HA 0.464 4.996 4.527 0.008 0.000 0.329 86 F C 0.124 176.034 175.800 0.183 0.000 1.064 86 F CA -1.148 56.949 58.000 0.163 0.000 0.986 86 F CB 1.196 40.233 39.000 0.061 0.000 1.218 86 F HN -0.176 nan 8.300 nan 0.000 0.484 87 L N 3.391 124.818 121.223 0.339 0.000 2.322 87 L HA 0.565 4.910 4.340 0.008 0.000 0.281 87 L C -0.993 176.048 176.870 0.284 0.000 1.014 87 L CA -0.603 54.387 54.840 0.249 0.000 0.815 87 L CB 1.593 43.721 42.059 0.115 0.000 1.247 87 L HN 0.391 nan 8.230 nan 0.000 0.421 88 L N 2.860 124.207 121.223 0.206 0.000 2.356 88 L HA 0.545 4.889 4.340 0.008 0.000 0.277 88 L C 0.494 177.443 176.870 0.132 0.000 0.996 88 L CA -0.279 54.662 54.840 0.169 0.000 0.822 88 L CB 1.954 44.080 42.059 0.111 0.000 1.256 88 L HN 0.774 nan 8.230 nan 0.000 0.413 89 T N -0.927 113.720 114.554 0.156 0.000 1.938 89 T HA 0.240 4.595 4.350 0.008 0.000 0.190 89 T C 0.980 175.724 174.700 0.074 0.000 0.738 89 T CA -0.410 61.742 62.100 0.087 0.000 1.390 89 T CB 0.366 69.276 68.868 0.070 0.000 3.294 89 T HN 0.397 nan 8.240 nan 0.000 0.416 90 K N 0.833 121.270 120.400 0.062 0.000 2.444 90 K HA 0.287 4.612 4.320 0.008 0.000 0.193 90 K C 0.222 176.842 176.600 0.033 0.000 1.024 90 K CA 0.386 56.698 56.287 0.041 0.000 1.077 90 K CB 0.107 32.620 32.500 0.022 0.000 0.833 90 K HN 0.271 nan 8.250 nan 0.000 0.517 91 K N 0.800 121.227 120.400 0.045 0.000 2.385 91 K HA 0.320 4.645 4.320 0.008 0.000 0.248 91 K C -2.836 173.697 176.600 -0.112 0.000 0.955 91 K CA -2.407 53.837 56.287 -0.071 0.000 0.816 91 K CB 2.011 34.399 32.500 -0.187 0.000 1.250 91 K HN -0.226 nan 8.250 nan 0.000 0.434 92 P HA 0.214 nan 4.420 nan 0.000 0.288 92 P C -1.501 175.609 177.300 -0.316 0.000 1.267 92 P CA -0.303 62.655 63.100 -0.237 0.000 0.815 92 P CB 0.524 31.868 31.700 -0.593 0.000 0.989 93 Y N 1.677 122.052 120.300 0.125 0.000 2.462 93 Y HA 0.504 5.058 4.550 0.007 0.000 0.346 93 Y C -0.028 175.937 175.900 0.109 0.000 0.976 93 Y CA -1.001 57.175 58.100 0.125 0.000 1.044 93 Y CB 2.221 40.745 38.460 0.106 0.000 1.230 93 Y HN 0.160 nan 8.280 nan 0.000 0.455 94 L N 6.274 127.579 121.223 0.137 0.000 2.318 94 L HA 0.665 5.010 4.340 0.008 0.000 0.277 94 L C -2.960 173.942 176.870 0.054 0.000 1.008 94 L CA -2.426 52.371 54.840 -0.073 0.000 0.846 94 L CB 1.162 43.099 42.059 -0.204 0.000 1.220 94 L HN 0.279 nan 8.230 nan 0.000 0.423 95 P HA 0.342 nan 4.420 nan 0.000 0.271 95 P C -0.931 176.424 177.300 0.092 0.000 1.216 95 P CA 0.172 63.329 63.100 0.095 0.000 0.771 95 P CB 0.876 32.649 31.700 0.122 0.000 0.864 96 I N 0.864 121.477 120.570 0.071 0.000 2.913 96 I HA 0.326 4.501 4.170 0.008 0.000 0.302 96 I C -0.546 175.598 176.117 0.045 0.000 1.246 96 I CA -0.940 60.394 61.300 0.056 0.000 1.010 96 I CB 2.175 40.195 38.000 0.033 0.000 1.259 96 I HN 0.176 nan 8.210 nan 0.000 0.434 97 S N 3.340 119.064 115.700 0.041 0.000 2.564 97 S HA 0.089 4.564 4.470 0.008 0.000 0.278 97 S C 1.146 175.749 174.600 0.005 0.000 1.333 97 S CA 0.351 58.568 58.200 0.028 0.000 1.048 97 S CB 0.874 64.093 63.200 0.033 0.000 0.900 97 S HN 0.766 nan 8.310 nan 0.000 0.505 98 E N 3.912 124.110 120.200 -0.003 0.000 2.267 98 E HA -0.213 4.142 4.350 0.008 0.000 0.197 98 E C 1.528 178.113 176.600 -0.025 0.000 0.998 98 E CA 1.140 57.531 56.400 -0.015 0.000 0.830 98 E CB -0.175 29.516 29.700 -0.016 0.000 0.751 98 E HN 0.657 nan 8.360 nan 0.000 0.491 99 R N 0.713 121.204 120.500 -0.015 0.000 2.280 99 R HA 0.111 4.456 4.340 0.008 0.000 0.207 99 R C 0.246 176.532 176.300 -0.025 0.000 1.043 99 R CA 0.501 56.590 56.100 -0.018 0.000 1.006 99 R CB 0.118 30.413 30.300 -0.008 0.000 0.885 99 R HN -0.027 nan 8.270 nan 0.000 0.467 100 K N 1.277 121.661 120.400 -0.026 0.000 2.143 100 K HA 0.157 4.482 4.320 0.008 0.000 0.272 100 K C 0.235 176.802 176.600 -0.055 0.000 1.001 100 K CA -0.116 56.152 56.287 -0.031 0.000 0.915 100 K CB 1.636 34.123 32.500 -0.023 0.000 1.047 100 K HN 0.072 nan 8.250 nan 0.000 0.458 101 T N -0.693 113.825 114.554 -0.060 0.000 2.897 101 T HA 0.734 5.089 4.350 0.008 0.000 0.278 101 T C 0.679 175.322 174.700 -0.094 0.000 0.981 101 T CA -0.868 61.179 62.100 -0.089 0.000 0.973 101 T CB 0.700 69.519 68.868 -0.080 0.000 1.092 101 T HN 0.570 nan 8.240 nan 0.000 0.543 102 I N -2.363 118.129 120.570 -0.129 0.000 2.828 102 I HA 0.701 4.876 4.170 0.008 0.000 0.302 102 I C -0.677 175.360 176.117 -0.134 0.000 1.101 102 I CA -1.593 59.633 61.300 -0.123 0.000 1.031 102 I CB 2.356 40.269 38.000 -0.144 0.000 1.231 102 I HN 0.494 nan 8.210 nan 0.000 0.427 103 R N 3.721 124.154 120.500 -0.111 0.000 2.532 103 R HA 0.493 4.838 4.340 0.008 0.000 0.295 103 R C 0.580 176.775 176.300 -0.174 0.000 0.968 103 R CA -1.066 54.957 56.100 -0.128 0.000 0.916 103 R CB 1.843 32.088 30.300 -0.091 0.000 1.124 103 R HN 0.680 nan 8.270 nan 0.000 0.463 104 M N 1.208 120.664 119.600 -0.241 0.000 2.080 104 M HA -0.181 4.304 4.480 0.008 0.000 0.260 104 M C 1.909 177.827 176.300 -0.636 0.000 1.068 104 M CA 1.858 56.916 55.300 -0.404 0.000 1.109 104 M CB -0.715 31.612 32.600 -0.456 0.000 1.342 104 M HN 0.705 nan 8.290 nan 0.000 0.405 105 E N 0.330 120.150 120.200 -0.633 0.000 2.106 105 E HA -0.197 4.158 4.350 0.008 0.000 0.192 105 E C 1.868 178.355 176.600 -0.188 0.000 0.984 105 E CA 1.229 57.347 56.400 -0.470 0.000 0.806 105 E CB 0.079 29.716 29.700 -0.105 0.000 0.750 105 E HN 0.538 nan 8.360 nan 0.000 0.458 106 E N -0.224 119.898 120.200 -0.130 0.000 2.106 106 E HA -0.159 4.196 4.350 0.008 0.000 0.192 106 E C 1.895 178.479 176.600 -0.026 0.000 0.984 106 E CA 0.789 57.159 56.400 -0.051 0.000 0.806 106 E CB 0.120 29.796 29.700 -0.040 0.000 0.750 106 E HN 0.320 nan 8.360 nan 0.000 0.458 107 I N 0.722 121.259 120.570 -0.055 0.000 2.286 107 I HA -0.156 4.019 4.170 0.008 0.000 0.245 107 I C 2.431 178.547 176.117 -0.002 0.000 1.104 107 I CA 0.946 62.247 61.300 0.002 0.000 1.397 107 I CB -1.460 36.571 38.000 0.052 0.000 1.072 107 I HN 0.033 nan 8.210 nan 0.000 0.417 108 A N 0.458 123.232 122.820 -0.077 0.000 1.908 108 A HA -0.257 4.068 4.320 0.008 0.000 0.218 108 A C 2.294 179.906 177.584 0.047 0.000 1.181 108 A CA 2.079 54.100 52.037 -0.027 0.000 0.627 108 A CB -0.597 18.381 19.000 -0.037 0.000 0.818 108 A HN 0.384 nan 8.150 nan 0.000 0.445 109 E N 0.210 120.436 120.200 0.043 0.000 2.150 109 E HA -0.111 4.244 4.350 0.008 0.000 0.193 109 E C 1.894 178.567 176.600 0.121 0.000 0.985 109 E CA 1.544 57.989 56.400 0.075 0.000 0.814 109 E CB -0.183 29.553 29.700 0.060 0.000 0.752 109 E HN 0.640 nan 8.360 nan 0.000 0.466 110 K N -0.481 120.009 120.400 0.150 0.000 2.155 110 K HA 0.056 4.380 4.320 0.008 0.000 0.203 110 K C 1.796 178.597 176.600 0.335 0.000 1.052 110 K CA 0.922 57.374 56.287 0.275 0.000 0.948 110 K CB 0.058 32.740 32.500 0.303 0.000 0.728 110 K HN 0.116 nan 8.250 nan 0.000 0.448 111 A N 1.582 124.549 122.820 0.244 0.000 2.238 111 A HA -0.017 4.308 4.320 0.008 0.000 0.208 111 A C 0.856 178.601 177.584 0.268 0.000 1.177 111 A CA -0.133 52.072 52.037 0.281 0.000 0.804 111 A CB -0.279 18.808 19.000 0.144 0.000 0.823 111 A HN 0.139 nan 8.150 nan 0.000 0.482 112 R N 0.549 121.148 120.500 0.166 0.000 2.484 112 R HA 0.100 4.444 4.340 0.008 0.000 0.293 112 R C -0.144 176.105 176.300 -0.085 0.000 1.023 112 R CA 0.790 56.922 56.100 0.054 0.000 1.037 112 R CB -0.376 29.945 30.300 0.035 0.000 0.951 112 R HN 0.540 nan 8.270 nan 0.000 0.418 113 N N 1.324 119.960 118.700 -0.105 0.000 2.829 113 N HA -0.217 4.528 4.740 0.008 0.000 0.250 113 N C -1.571 173.667 175.510 -0.453 0.000 1.090 113 N CA 0.901 53.801 53.050 -0.250 0.000 0.781 113 N CB -0.849 37.450 38.487 -0.313 0.000 1.124 113 N HN 0.277 nan 8.380 nan 0.000 0.559 114 F N -0.137 119.806 119.950 -0.011 0.000 2.507 114 F HA 0.370 4.902 4.527 0.008 0.000 0.325 114 F C 0.987 176.789 175.800 0.003 0.000 1.116 114 F CA -1.157 56.831 58.000 -0.019 0.000 0.930 114 F CB 1.444 40.429 39.000 -0.026 0.000 1.146 114 F HN -0.178 nan 8.300 nan 0.000 0.447 115 D N 0.749 121.246 120.400 0.162 0.000 2.354 115 D HA 0.014 4.659 4.640 0.008 0.000 0.209 115 D C 0.743 177.082 176.300 0.065 0.000 1.015 115 D CA 0.847 54.905 54.000 0.097 0.000 0.867 115 D CB 0.437 41.257 40.800 0.033 0.000 0.933 115 D HN 0.495 nan 8.370 nan 0.000 0.520 116 E N 0.558 120.797 120.200 0.065 0.000 2.887 116 E HA 0.081 4.436 4.350 0.008 0.000 0.206 116 E C 0.158 176.708 176.600 -0.082 0.000 0.983 116 E CA -0.482 55.907 56.400 -0.017 0.000 1.141 116 E CB 0.633 30.305 29.700 -0.047 0.000 1.061 116 E HN 0.114 nan 8.360 nan 0.000 0.468 117 L N 1.647 122.840 121.223 -0.049 0.000 2.525 117 L HA 0.083 4.428 4.340 0.008 0.000 0.278 117 L C -0.278 176.546 176.870 -0.077 0.000 1.218 117 L CA 0.504 55.264 54.840 -0.134 0.000 0.878 117 L CB 0.311 42.351 42.059 -0.032 0.000 1.127 117 L HN -0.136 nan 8.230 nan 0.000 0.492 118 R N 4.035 124.445 120.500 -0.149 0.000 2.387 118 R HA 0.546 4.890 4.340 0.008 0.000 0.314 118 R C -1.191 175.205 176.300 0.160 0.000 0.958 118 R CA -0.661 55.457 56.100 0.029 0.000 0.846 118 R CB 1.372 31.655 30.300 -0.028 0.000 1.147 118 R HN 0.631 nan 8.270 nan 0.000 0.447 119 L N 2.565 123.954 121.223 0.275 0.000 2.313 119 L HA 0.453 4.798 4.340 0.008 0.000 0.282 119 L C -0.458 176.606 176.870 0.322 0.000 1.092 119 L CA 0.229 55.241 54.840 0.286 0.000 0.831 119 L CB 0.998 43.273 42.059 0.360 0.000 1.159 119 L HN 0.795 nan 8.230 nan 0.000 0.442 120 A N 5.922 128.879 122.820 0.230 0.000 2.444 120 A HA 0.558 4.882 4.320 0.008 0.000 0.332 120 A C -0.603 176.978 177.584 -0.005 0.000 1.430 120 A CA -0.538 51.550 52.037 0.086 0.000 0.975 120 A CB 0.136 19.233 19.000 0.162 0.000 1.147 120 A HN 0.461 nan 8.150 nan 0.000 0.524 121 V N 3.951 123.861 119.914 -0.006 0.000 2.408 121 V HA 0.171 4.296 4.120 0.008 0.000 0.267 121 V C 0.152 176.205 176.094 -0.069 0.000 1.047 121 V CA -0.207 62.116 62.300 0.038 0.000 0.937 121 V CB 1.215 33.155 31.823 0.194 0.000 0.999 121 V HN 0.553 nan 8.190 nan 0.000 0.472 122 V N 6.074 125.957 119.914 -0.051 0.000 2.383 122 V HA 0.310 4.435 4.120 0.008 0.000 0.275 122 V C 0.274 176.322 176.094 -0.076 0.000 1.036 122 V CA -0.614 61.632 62.300 -0.091 0.000 0.889 122 V CB 1.473 33.277 31.823 -0.032 0.000 0.985 122 V HN 0.994 nan 8.190 nan 0.000 0.459 123 D N 3.852 124.186 120.400 -0.111 0.000 2.506 123 D HA 0.120 4.764 4.640 0.008 0.000 0.272 123 D C 1.029 177.269 176.300 -0.099 0.000 1.214 123 D CA -0.371 53.580 54.000 -0.081 0.000 1.067 123 D CB 1.236 41.999 40.800 -0.061 0.000 1.117 123 D HN 0.663 nan 8.370 nan 0.000 0.578 124 E N -0.650 119.509 120.200 -0.069 0.000 2.333 124 E HA -0.175 4.180 4.350 0.008 0.000 0.198 124 E C 0.796 177.344 176.600 -0.087 0.000 1.007 124 E CA 0.999 57.364 56.400 -0.059 0.000 0.845 124 E CB -0.262 29.417 29.700 -0.035 0.000 0.766 124 E HN 0.527 nan 8.360 nan 0.000 0.507 125 E N 0.765 120.894 120.200 -0.118 0.000 2.444 125 E HA 0.010 4.365 4.350 0.008 0.000 0.191 125 E C 0.020 176.462 176.600 -0.264 0.000 1.041 125 E CA 0.435 56.749 56.400 -0.142 0.000 0.883 125 E CB 0.398 30.037 29.700 -0.102 0.000 1.024 125 E HN 0.401 nan 8.360 nan 0.000 0.470 126 S N -0.067 115.410 115.700 -0.372 0.000 3.380 126 S HA -0.267 4.208 4.470 0.008 0.000 0.300 126 S C -0.092 174.209 174.600 -0.498 0.000 1.255 126 S CA 0.989 58.784 58.200 -0.675 0.000 0.963 126 S CB -2.089 60.165 63.200 -1.577 0.000 1.106 126 S HN 0.415 nan 8.310 nan 0.000 0.629 127 E N 0.477 120.502 120.200 -0.291 0.000 2.354 127 E HA 0.552 4.907 4.350 0.008 0.000 0.269 127 E C 0.215 176.681 176.600 -0.223 0.000 1.036 127 E CA -0.173 56.097 56.400 -0.217 0.000 0.876 127 E CB 0.644 30.254 29.700 -0.150 0.000 1.009 127 E HN 0.570 nan 8.360 nan 0.000 0.416 128 I N 1.771 122.197 120.570 -0.239 0.000 2.377 128 I HA 0.186 4.361 4.170 0.008 0.000 0.293 128 I C -0.112 175.776 176.117 -0.381 0.000 0.987 128 I CA -0.400 60.693 61.300 -0.345 0.000 1.185 128 I CB 1.859 39.572 38.000 -0.478 0.000 1.341 128 I HN 0.316 nan 8.210 nan 0.000 0.455 129 T N 5.113 119.436 114.554 -0.385 0.000 2.792 129 T HA 0.471 4.826 4.350 0.008 0.000 0.280 129 T C -0.868 173.505 174.700 -0.545 0.000 0.990 129 T CA -0.421 61.425 62.100 -0.423 0.000 0.960 129 T CB 0.476 69.128 68.868 -0.360 0.000 0.939 129 T HN 0.139 nan 8.240 nan 0.000 0.439 130 Y N 2.159 122.259 120.300 -0.333 0.000 2.330 130 Y HA 0.571 5.125 4.550 0.007 0.000 0.336 130 Y C -0.292 175.393 175.900 -0.358 0.000 1.036 130 Y CA -1.211 56.775 58.100 -0.190 0.000 1.125 130 Y CB 0.791 39.247 38.460 -0.007 0.000 1.194 130 Y HN 0.553 nan 8.280 nan 0.000 0.469 131 F N 2.385 122.497 119.950 0.270 0.000 2.449 131 F HA 0.443 4.973 4.527 0.005 0.000 0.342 131 F C 0.318 176.258 175.800 0.233 0.000 1.127 131 F CA -1.124 57.035 58.000 0.265 0.000 0.975 131 F CB 1.326 40.530 39.000 0.339 0.000 1.146 131 F HN 0.335 nan 8.300 nan 0.000 0.444 132 R N 2.671 123.375 120.500 0.341 0.000 2.489 132 R HA 0.418 4.763 4.340 0.008 0.000 0.287 132 R C -1.237 175.214 176.300 0.251 0.000 1.053 132 R CA -0.103 56.136 56.100 0.232 0.000 1.036 132 R CB 0.509 30.921 30.300 0.185 0.000 0.966 132 R HN 0.531 nan 8.270 nan 0.000 0.432 133 V N 6.664 126.643 119.914 0.107 0.000 2.435 133 V HA 0.455 4.580 4.120 0.008 0.000 0.290 133 V C -0.805 175.319 176.094 0.050 0.000 1.030 133 V CA -0.548 61.646 62.300 -0.176 0.000 0.881 133 V CB 0.938 32.619 31.823 -0.237 0.000 0.983 133 V HN 0.841 nan 8.190 nan 0.000 0.445 134 Y N 0.888 121.085 120.300 -0.172 0.000 2.638 134 Y HA 0.694 5.248 4.550 0.006 0.000 0.335 134 Y C -0.694 175.192 175.900 -0.023 0.000 1.155 134 Y CA -1.321 56.748 58.100 -0.052 0.000 1.046 134 Y CB 1.517 39.978 38.460 0.002 0.000 1.303 134 Y HN 0.514 nan 8.280 nan 0.000 0.460 135 E N 4.228 124.469 120.200 0.068 0.000 2.081 135 E HA 0.302 4.657 4.350 0.008 0.000 0.281 135 E C -2.483 174.163 176.600 0.078 0.000 0.986 135 E CA -2.093 54.319 56.400 0.020 0.000 0.796 135 E CB 1.186 30.940 29.700 0.090 0.000 1.085 135 E HN 0.412 nan 8.360 nan 0.000 0.398 136 P HA 0.038 nan 4.420 nan 0.000 0.274 136 P C -0.453 176.902 177.300 0.092 0.000 1.231 136 P CA -0.453 62.714 63.100 0.113 0.000 0.790 136 P CB 0.797 32.493 31.700 -0.007 0.000 0.951 137 D N 2.628 123.116 120.400 0.147 0.000 2.368 137 D HA 0.034 4.679 4.640 0.008 0.000 0.268 137 D C -0.113 176.248 176.300 0.102 0.000 1.298 137 D CA 0.300 54.366 54.000 0.109 0.000 0.938 137 D CB -0.049 40.824 40.800 0.120 0.000 1.101 137 D HN 0.035 nan 8.370 nan 0.000 0.509 138 M N 4.896 124.524 119.600 0.047 0.000 3.371 138 M HA 0.243 4.728 4.480 0.008 0.000 0.212 138 M C -0.551 175.828 176.300 0.132 0.000 1.200 138 M CA -0.247 55.111 55.300 0.098 0.000 1.211 138 M CB -0.626 31.864 32.600 -0.183 0.000 1.210 138 M HN 0.448 nan 8.290 nan 0.000 0.601 139 M N 0.168 119.752 119.600 -0.026 0.000 2.263 139 M HA 0.692 5.176 4.480 0.008 0.000 0.295 139 M C -0.046 175.856 176.300 -0.665 0.000 1.028 139 M CA -0.378 54.703 55.300 -0.364 0.000 0.921 139 M CB 1.962 34.453 32.600 -0.182 0.000 1.601 139 M HN 0.452 nan 8.290 nan 0.000 0.440 140 G N 2.047 110.131 108.800 -1.194 0.000 2.557 140 G HA2 0.463 4.428 3.960 0.008 0.000 0.302 140 G HA3 0.463 4.428 3.960 0.008 0.000 0.302 140 G C -0.367 174.287 174.900 -0.410 0.000 1.311 140 G CA -0.376 44.180 45.100 -0.906 0.000 1.030 140 G HN 0.844 nan 8.290 nan 0.000 0.509 141 E N -1.155 118.903 120.200 -0.237 0.000 2.630 141 E HA 0.073 4.427 4.350 0.008 0.000 0.218 141 E C 0.075 176.629 176.600 -0.077 0.000 0.977 141 E CA -0.214 56.111 56.400 -0.126 0.000 1.038 141 E CB 1.013 30.669 29.700 -0.073 0.000 1.051 141 E HN 0.362 nan 8.360 nan 0.000 0.487 142 Q N 2.640 122.393 119.800 -0.078 0.000 2.304 142 Q HA 0.057 4.402 4.340 0.008 0.000 0.260 142 Q C -0.833 175.176 176.000 0.014 0.000 0.965 142 Q CA 0.111 55.909 55.803 -0.009 0.000 0.898 142 Q CB 0.520 29.266 28.738 0.013 0.000 1.196 142 Q HN -0.196 nan 8.270 nan 0.000 0.402 143 K N 3.748 124.178 120.400 0.049 0.000 2.221 143 K HA 0.464 4.789 4.320 0.008 0.000 0.258 143 K C -0.770 175.911 176.600 0.135 0.000 0.944 143 K CA -0.467 55.863 56.287 0.072 0.000 0.823 143 K CB 1.693 34.226 32.500 0.056 0.000 1.113 143 K HN 0.622 nan 8.250 nan 0.000 0.431 144 E N 1.701 121.988 120.200 0.145 0.000 2.218 144 E HA 0.208 4.562 4.350 0.008 0.000 0.263 144 E C -1.127 175.532 176.600 0.099 0.000 0.879 144 E CA -0.407 56.110 56.400 0.194 0.000 0.762 144 E CB 2.119 31.954 29.700 0.225 0.000 1.166 144 E HN 0.423 nan 8.360 nan 0.000 0.415 145 E N 3.785 124.037 120.200 0.088 0.000 2.255 145 E HA 0.276 4.631 4.350 0.008 0.000 0.245 145 E C -0.841 175.681 176.600 -0.129 0.000 0.909 145 E CA -0.243 56.161 56.400 0.007 0.000 0.747 145 E CB 0.946 30.680 29.700 0.057 0.000 1.215 145 E HN 0.325 nan 8.360 nan 0.000 0.424 146 L N 4.462 125.532 121.223 -0.255 0.000 2.379 146 L HA 0.506 4.851 4.340 0.008 0.000 0.269 146 L C -1.795 174.861 176.870 -0.357 0.000 1.084 146 L CA -1.806 52.708 54.840 -0.543 0.000 0.802 146 L CB 0.815 42.627 42.059 -0.411 0.000 1.175 146 L HN 0.335 nan 8.230 nan 0.000 0.448 147 P HA 0.128 nan 4.420 nan 0.000 0.276 147 P C -1.074 176.120 177.300 -0.175 0.000 1.252 147 P CA -0.573 62.415 63.100 -0.187 0.000 0.802 147 P CB 0.934 32.568 31.700 -0.112 0.000 1.035 148 E N 0.790 120.923 120.200 -0.112 0.000 2.089 148 E HA 0.298 4.652 4.350 0.008 0.000 0.284 148 E C 0.036 176.592 176.600 -0.073 0.000 1.023 148 E CA -0.477 55.866 56.400 -0.095 0.000 0.819 148 E CB 0.121 29.779 29.700 -0.070 0.000 1.076 148 E HN 0.367 nan 8.360 nan 0.000 0.396 149 I N -0.179 120.346 120.570 -0.075 0.000 3.100 149 I HA 0.844 5.019 4.170 0.008 0.000 0.312 149 I C -0.547 175.548 176.117 -0.037 0.000 1.063 149 I CA -1.145 60.127 61.300 -0.047 0.000 1.031 149 I CB 1.917 39.890 38.000 -0.046 0.000 1.243 149 I HN 0.337 nan 8.210 nan 0.000 0.483 150 A N 1.201 124.009 122.820 -0.020 0.000 2.355 150 A HA 0.930 5.255 4.320 0.008 0.000 0.324 150 A C -0.226 177.354 177.584 -0.006 0.000 1.117 150 A CA -0.215 51.813 52.037 -0.015 0.000 0.785 150 A CB 1.188 20.182 19.000 -0.010 0.000 1.254 150 A HN 1.166 nan 8.150 nan 0.000 0.453 151 G N -0.856 107.940 108.800 -0.005 0.000 2.766 151 G HA2 0.725 4.690 3.960 0.008 0.000 0.288 151 G HA3 0.725 4.690 3.960 0.008 0.000 0.288 151 G C -0.981 173.920 174.900 0.002 0.000 1.408 151 G CA 0.058 45.160 45.100 0.004 0.000 0.852 151 G HN 1.866 nan 8.290 nan 0.000 0.487 152 V N -1.783 118.136 119.914 0.009 0.000 2.656 152 V HA 0.788 4.912 4.120 0.008 0.000 0.307 152 V C -0.608 175.494 176.094 0.013 0.000 1.051 152 V CA -1.176 61.128 62.300 0.006 0.000 0.893 152 V CB 1.426 33.252 31.823 0.004 0.000 0.999 152 V HN 0.820 nan 8.190 nan 0.000 0.426 153 L N 3.882 125.106 121.223 0.002 0.000 2.281 153 L HA 0.748 5.093 4.340 0.008 0.000 0.285 153 L C 0.364 177.237 176.870 0.006 0.000 1.074 153 L CA 0.716 55.555 54.840 -0.002 0.000 0.817 153 L CB 1.289 43.332 42.059 -0.027 0.000 1.168 153 L HN 1.034 nan 8.230 nan 0.000 0.434 154 S N 3.908 119.626 115.700 0.030 0.000 2.524 154 S HA 0.526 5.001 4.470 0.008 0.000 0.227 154 S C -0.101 174.533 174.600 0.057 0.000 1.304 154 S CA -0.025 58.199 58.200 0.040 0.000 1.185 154 S CB -0.042 63.193 63.200 0.058 0.000 1.104 154 S HN 0.972 nan 8.310 nan 0.000 0.475 155 D N 3.026 123.423 120.400 -0.003 0.000 4.783 155 D HA -0.211 4.434 4.640 0.008 0.000 0.147 155 D C 0.335 176.540 176.300 -0.158 0.000 0.672 155 D CA 2.268 56.241 54.000 -0.045 0.000 1.358 155 D CB -1.083 39.732 40.800 0.025 0.000 0.855 155 D HN 0.759 nan 8.370 nan 0.000 0.544 156 E N -0.338 119.657 120.200 -0.343 0.000 2.789 156 E HA 0.336 4.691 4.350 0.008 0.000 0.208 156 E C -0.542 175.598 176.600 -0.765 0.000 0.988 156 E CA -0.275 55.775 56.400 -0.583 0.000 1.092 156 E CB 0.682 29.989 29.700 -0.655 0.000 1.066 156 E HN 0.431 nan 8.360 nan 0.000 0.465 157 Y N -0.602 119.675 120.300 -0.039 0.000 2.588 157 Y HA 0.450 5.004 4.550 0.007 0.000 0.343 157 Y C -0.287 175.602 175.900 -0.019 0.000 1.065 157 Y CA -1.311 56.776 58.100 -0.022 0.000 1.038 157 Y CB 1.621 40.071 38.460 -0.016 0.000 1.297 157 Y HN -0.213 nan 8.280 nan 0.000 0.467 158 V N 3.614 123.613 119.914 0.143 0.000 2.483 158 V HA 0.512 4.637 4.120 0.008 0.000 0.295 158 V C -0.366 175.779 176.094 0.085 0.000 1.035 158 V CA -0.669 61.683 62.300 0.087 0.000 0.896 158 V CB 1.560 33.419 31.823 0.059 0.000 0.986 158 V HN 0.552 nan 8.190 nan 0.000 0.447 159 I N 3.165 123.768 120.570 0.055 0.000 2.646 159 I HA 0.637 4.812 4.170 0.008 0.000 0.299 159 I C -0.122 176.012 176.117 0.029 0.000 1.036 159 I CA -0.187 61.135 61.300 0.037 0.000 1.074 159 I CB 2.382 40.394 38.000 0.020 0.000 1.258 159 I HN 0.626 nan 8.210 nan 0.000 0.430 160 T N 3.161 117.733 114.554 0.030 0.000 2.916 160 T HA 0.356 4.711 4.350 0.008 0.000 0.305 160 T C 0.169 174.885 174.700 0.026 0.000 1.119 160 T CA -0.634 61.483 62.100 0.028 0.000 1.008 160 T CB 1.500 70.390 68.868 0.037 0.000 1.129 160 T HN 0.637 nan 8.240 nan 0.000 0.480 161 K N 1.811 122.224 120.400 0.021 0.000 2.393 161 K HA 0.110 4.435 4.320 0.008 0.000 0.193 161 K C 0.235 176.854 176.600 0.031 0.000 1.026 161 K CA 0.169 56.468 56.287 0.021 0.000 1.064 161 K CB 0.280 32.788 32.500 0.013 0.000 0.833 161 K HN 0.406 nan 8.250 nan 0.000 0.521 162 Q N 1.014 120.836 119.800 0.036 0.000 3.184 162 Q HA -0.010 4.335 4.340 0.008 0.000 0.288 162 Q C 0.894 176.940 176.000 0.077 0.000 1.412 162 Q CA 0.195 56.026 55.803 0.047 0.000 0.991 162 Q CB 0.045 28.804 28.738 0.034 0.000 1.688 162 Q HN 0.248 nan 8.270 nan 0.000 0.554 163 T N -2.819 111.782 114.554 0.079 0.000 2.946 163 T HA -0.230 4.125 4.350 0.008 0.000 0.271 163 T C 1.173 175.957 174.700 0.141 0.000 1.104 163 T CA 1.253 63.423 62.100 0.118 0.000 1.114 163 T CB 0.042 68.967 68.868 0.095 0.000 0.867 163 T HN 0.522 nan 8.240 nan 0.000 0.513 164 E N 0.487 120.747 120.200 0.100 0.000 2.209 164 E HA -0.092 4.263 4.350 0.008 0.000 0.196 164 E C 1.929 178.632 176.600 0.170 0.000 0.993 164 E CA 0.972 57.422 56.400 0.083 0.000 0.819 164 E CB -0.425 29.332 29.700 0.095 0.000 0.745 164 E HN 0.461 nan 8.360 nan 0.000 0.477 165 I N 0.443 121.144 120.570 0.219 0.000 2.315 165 I HA -0.286 3.889 4.170 0.008 0.000 0.251 165 I C 1.821 178.120 176.117 0.303 0.000 1.125 165 I CA 1.250 62.716 61.300 0.276 0.000 1.392 165 I CB -0.133 37.957 38.000 0.150 0.000 1.065 165 I HN 0.058 nan 8.210 nan 0.000 0.424 166 F N 0.398 120.408 119.950 0.100 0.000 2.164 166 F HA -0.084 4.447 4.527 0.007 0.000 0.287 166 F C 2.797 178.471 175.800 -0.210 0.000 1.086 166 F CA 1.510 59.533 58.000 0.038 0.000 1.249 166 F CB -0.922 38.117 39.000 0.066 0.000 1.059 166 F HN 0.136 nan 8.300 nan 0.000 0.490 167 S N 0.145 115.676 115.700 -0.281 0.000 2.447 167 S HA -0.114 4.361 4.470 0.008 0.000 0.233 167 S C 2.131 176.295 174.600 -0.728 0.000 1.006 167 S CA 0.932 58.884 58.200 -0.413 0.000 0.957 167 S CB -0.428 62.758 63.200 -0.024 0.000 0.773 167 S HN 0.535 nan 8.310 nan 0.000 0.507 168 R N -0.768 119.253 120.500 -0.799 0.000 2.310 168 R HA 0.226 4.571 4.340 0.008 0.000 0.199 168 R C 0.795 176.209 176.300 -1.477 0.000 0.891 168 R CA 0.339 55.813 56.100 -1.043 0.000 1.060 168 R CB 0.163 30.013 30.300 -0.750 0.000 1.188 168 R HN 0.549 nan 8.270 nan 0.000 0.607 169 Y N -0.849 119.080 120.300 -0.618 0.000 2.458 169 Y HA 0.244 4.799 4.550 0.008 0.000 0.254 169 Y C -0.068 175.759 175.900 -0.122 0.000 1.120 169 Y CA 0.022 57.980 58.100 -0.237 0.000 1.282 169 Y CB 0.417 38.951 38.460 0.122 0.000 1.109 169 Y HN -0.073 nan 8.280 nan 0.000 0.526 170 F N -2.813 117.109 119.950 -0.046 0.000 2.988 170 F HA -0.327 4.206 4.527 0.009 0.000 0.287 170 F C -0.431 175.353 175.800 -0.026 0.000 0.781 170 F CA -0.414 57.450 58.000 -0.227 0.000 1.221 170 F CB -2.858 35.946 39.000 -0.328 0.000 1.392 170 F HN -0.079 nan 8.300 nan 0.000 0.425 171 Y N 0.916 121.369 120.300 0.256 0.000 2.336 171 Y HA 0.489 5.044 4.550 0.009 0.000 0.331 171 Y C 1.267 177.407 175.900 0.400 0.000 1.211 171 Y CA 0.613 58.904 58.100 0.318 0.000 1.346 171 Y CB 0.370 38.993 38.460 0.272 0.000 1.271 171 Y HN 0.368 nan 8.280 nan 0.000 0.538 172 G N 1.102 110.186 108.800 0.473 0.000 2.645 172 G HA2 -0.100 3.865 3.960 0.008 0.000 0.239 172 G HA3 -0.100 3.865 3.960 0.008 0.000 0.239 172 G C -0.601 174.484 174.900 0.309 0.000 1.331 172 G CA -0.190 45.126 45.100 0.359 0.000 0.890 172 G HN 0.862 nan 8.290 nan 0.000 0.572 173 S N -0.884 114.845 115.700 0.048 0.000 2.540 173 S HA 0.570 5.045 4.470 0.008 0.000 0.275 173 S C -0.745 173.623 174.600 -0.386 0.000 1.123 173 S CA -0.207 57.843 58.200 -0.251 0.000 0.907 173 S CB 1.769 64.917 63.200 -0.086 0.000 1.081 173 S HN 0.698 nan 8.310 nan 0.000 0.476 174 E N 2.397 122.189 120.200 -0.681 0.000 2.174 174 E HA 0.273 4.628 4.350 0.008 0.000 0.282 174 E C -0.599 175.855 176.600 -0.243 0.000 0.992 174 E CA -0.604 55.526 56.400 -0.451 0.000 0.803 174 E CB 0.632 29.977 29.700 -0.592 0.000 1.090 174 E HN 0.325 nan 8.360 nan 0.000 0.396 175 K N 2.390 122.698 120.400 -0.153 0.000 2.598 175 K HA 0.185 4.510 4.320 0.008 0.000 0.226 175 K C 0.102 176.661 176.600 -0.068 0.000 1.156 175 K CA -0.443 55.784 56.287 -0.101 0.000 1.122 175 K CB 0.459 32.902 32.500 -0.094 0.000 1.739 175 K HN 0.786 nan 8.250 nan 0.000 0.472 176 G N 3.604 112.367 108.800 -0.063 0.000 2.101 176 G HA2 -0.286 3.679 3.960 0.008 0.000 0.247 176 G HA3 -0.286 3.679 3.960 0.008 0.000 0.247 176 G C 0.462 175.351 174.900 -0.018 0.000 0.740 176 G CA 1.322 46.404 45.100 -0.031 0.000 1.130 176 G HN 0.809 nan 8.290 nan 0.000 0.342 177 D N -1.477 118.918 120.400 -0.007 0.000 1.952 177 D HA -0.201 4.444 4.640 0.008 0.000 0.175 177 D C 0.218 176.517 176.300 -0.001 0.000 1.029 177 D CA 1.555 55.556 54.000 0.002 0.000 1.041 177 D CB -1.424 39.376 40.800 -0.000 0.000 1.195 177 D HN 0.874 nan 8.370 nan 0.000 0.573 178 L N 0.987 122.201 121.223 -0.015 0.000 2.341 178 L HA 0.785 5.129 4.340 0.008 0.000 0.267 178 L C 0.124 176.980 176.870 -0.023 0.000 1.009 178 L CA -1.237 53.595 54.840 -0.012 0.000 0.819 178 L CB 2.347 44.393 42.059 -0.022 0.000 1.323 178 L HN -0.112 nan 8.230 nan 0.000 0.425 179 V N 0.208 120.123 119.914 0.003 0.000 2.581 179 V HA 0.422 4.547 4.120 0.008 0.000 0.303 179 V C -0.057 176.045 176.094 0.013 0.000 1.041 179 V CA -0.443 61.860 62.300 0.004 0.000 0.907 179 V CB 2.104 33.976 31.823 0.082 0.000 0.994 179 V HN 0.754 nan 8.190 nan 0.000 0.442 180 T N 6.184 120.735 114.554 -0.005 0.000 2.767 180 T HA 0.604 4.959 4.350 0.008 0.000 0.288 180 T C -0.293 174.468 174.700 0.102 0.000 0.963 180 T CA -0.148 61.965 62.100 0.022 0.000 1.019 180 T CB 0.483 69.325 68.868 -0.044 0.000 0.923 180 T HN 0.331 nan 8.240 nan 0.000 0.468 181 L N 3.068 124.371 121.223 0.134 0.000 2.322 181 L HA 0.485 4.830 4.340 0.008 0.000 0.279 181 L C 1.031 178.013 176.870 0.187 0.000 1.036 181 L CA -0.885 54.062 54.840 0.179 0.000 0.807 181 L CB 1.413 43.569 42.059 0.162 0.000 1.226 181 L HN 0.682 nan 8.230 nan 0.000 0.433 182 S N 2.015 117.837 115.700 0.203 0.000 2.608 182 S HA 0.299 4.773 4.470 0.008 0.000 0.261 182 S C 1.117 175.786 174.600 0.115 0.000 1.314 182 S CA -0.775 57.531 58.200 0.176 0.000 0.992 182 S CB 0.885 64.197 63.200 0.187 0.000 0.935 182 S HN 0.575 nan 8.310 nan 0.000 0.564 183 L N 0.442 121.697 121.223 0.053 0.000 2.093 183 L HA -0.018 4.327 4.340 0.008 0.000 0.208 183 L C 2.440 179.345 176.870 0.058 0.000 1.085 183 L CA 1.124 55.955 54.840 -0.016 0.000 0.755 183 L CB -0.540 41.425 42.059 -0.157 0.000 0.904 183 L HN 0.729 nan 8.230 nan 0.000 0.435 184 I N 0.384 121.050 120.570 0.159 0.000 2.202 184 I HA -0.300 3.875 4.170 0.008 0.000 0.242 184 I C 2.699 178.773 176.117 -0.071 0.000 1.091 184 I CA 1.468 62.869 61.300 0.167 0.000 1.368 184 I CB 0.008 38.087 38.000 0.133 0.000 1.058 184 I HN 0.369 nan 8.210 nan 0.000 0.410 185 E N -0.203 119.955 120.200 -0.069 0.000 2.204 185 E HA -0.178 4.177 4.350 0.008 0.000 0.194 185 E C 1.960 178.704 176.600 0.241 0.000 0.989 185 E CA 1.516 57.972 56.400 0.093 0.000 0.824 185 E CB -0.269 29.653 29.700 0.369 0.000 0.756 185 E HN 0.365 nan 8.360 nan 0.000 0.477 186 S N 0.716 116.503 115.700 0.146 0.000 2.406 186 S HA -0.063 4.412 4.470 0.008 0.000 0.228 186 S C 1.738 176.385 174.600 0.078 0.000 1.020 186 S CA 0.731 58.991 58.200 0.100 0.000 0.965 186 S CB -0.212 63.019 63.200 0.052 0.000 0.798 186 S HN 0.235 nan 8.310 nan 0.000 0.488 187 L N 0.791 122.052 121.223 0.062 0.000 2.056 187 L HA -0.027 4.318 4.340 0.008 0.000 0.207 187 L C 1.973 178.941 176.870 0.164 0.000 1.078 187 L CA 1.698 56.536 54.840 -0.004 0.000 0.749 187 L CB -0.925 41.003 42.059 -0.218 0.000 0.901 187 L HN 0.338 nan 8.230 nan 0.000 0.433 188 Y N -0.279 120.167 120.300 0.243 0.000 2.165 188 Y HA -0.258 4.298 4.550 0.009 0.000 0.286 188 Y C 2.190 178.214 175.900 0.206 0.000 1.155 188 Y CA 2.029 60.368 58.100 0.399 0.000 1.164 188 Y CB -0.308 38.486 38.460 0.556 0.000 0.978 188 Y HN 0.204 nan 8.280 nan 0.000 0.513 189 L N -0.655 120.593 121.223 0.042 0.000 2.109 189 L HA -0.176 4.169 4.340 0.008 0.000 0.207 189 L C 2.541 179.333 176.870 -0.130 0.000 1.086 189 L CA 1.162 55.910 54.840 -0.154 0.000 0.760 189 L CB -0.571 41.418 42.059 -0.116 0.000 0.910 189 L HN 0.329 nan 8.230 nan 0.000 0.437 190 L N -0.341 120.852 121.223 -0.050 0.000 2.046 190 L HA -0.226 4.118 4.340 0.008 0.000 0.208 190 L C 1.933 178.775 176.870 -0.048 0.000 1.077 190 L CA 1.592 56.405 54.840 -0.044 0.000 0.747 190 L CB -0.199 41.845 42.059 -0.024 0.000 0.896 190 L HN 0.255 nan 8.230 nan 0.000 0.432 191 D N -0.469 119.915 120.400 -0.027 0.000 2.234 191 D HA -0.086 4.559 4.640 0.008 0.000 0.205 191 D C 2.003 178.260 176.300 -0.072 0.000 0.962 191 D CA 0.640 54.642 54.000 0.002 0.000 0.855 191 D CB 0.209 41.088 40.800 0.132 0.000 0.951 191 D HN 0.225 nan 8.370 nan 0.000 0.500 192 L N -0.316 120.790 121.223 -0.194 0.000 2.395 192 L HA 0.165 4.510 4.340 0.008 0.000 0.218 192 L C 1.540 178.324 176.870 -0.144 0.000 1.130 192 L CA 1.078 55.783 54.840 -0.225 0.000 0.826 192 L CB -0.258 41.556 42.059 -0.408 0.000 0.941 192 L HN 0.217 nan 8.230 nan 0.000 0.451 193 G N -1.509 107.221 108.800 -0.117 0.000 2.134 193 G HA2 -0.227 3.738 3.960 0.008 0.000 0.209 193 G HA3 -0.227 3.738 3.960 0.008 0.000 0.209 193 G C 1.064 175.905 174.900 -0.099 0.000 0.993 193 G CA 0.330 45.379 45.100 -0.085 0.000 0.669 193 G HN 0.204 nan 8.290 nan 0.000 0.519 194 K N -1.047 119.275 120.400 -0.131 0.000 2.355 194 K HA 0.415 4.740 4.320 0.008 0.000 0.198 194 K C 0.393 176.916 176.600 -0.127 0.000 1.039 194 K CA 0.013 56.211 56.287 -0.148 0.000 1.075 194 K CB 0.838 33.212 32.500 -0.210 0.000 0.870 194 K HN 0.540 nan 8.250 nan 0.000 0.540 195 L N 0.909 122.072 121.223 -0.100 0.000 2.385 195 L HA 0.394 4.739 4.340 0.008 0.000 0.273 195 L C -1.566 175.273 176.870 -0.051 0.000 0.990 195 L CA -0.413 54.383 54.840 -0.073 0.000 0.821 195 L CB 1.699 43.721 42.059 -0.063 0.000 1.279 195 L HN -0.043 nan 8.230 nan 0.000 0.412 196 N N 4.907 123.583 118.700 -0.041 0.000 2.446 196 N HA 0.497 5.242 4.740 0.008 0.000 0.265 196 N C -1.378 174.118 175.510 -0.024 0.000 0.975 196 N CA -0.731 52.300 53.050 -0.031 0.000 0.928 196 N CB 1.171 39.641 38.487 -0.029 0.000 1.160 196 N HN 0.354 nan 8.380 nan 0.000 0.495 197 L N 3.387 124.597 121.223 -0.022 0.000 2.305 197 L HA 0.253 4.598 4.340 0.008 0.000 0.281 197 L C 1.057 177.917 176.870 -0.016 0.000 1.085 197 L CA 0.213 55.042 54.840 -0.018 0.000 0.813 197 L CB 1.115 43.161 42.059 -0.021 0.000 1.157 197 L HN 0.660 nan 8.230 nan 0.000 0.436 198 L N 2.865 124.080 121.223 -0.013 0.000 2.446 198 L HA 0.019 4.364 4.340 0.008 0.000 0.219 198 L C 0.881 177.744 176.870 -0.012 0.000 1.116 198 L CA 0.598 55.431 54.840 -0.011 0.000 0.844 198 L CB -0.093 41.961 42.059 -0.008 0.000 0.970 198 L HN 0.829 nan 8.230 nan 0.000 0.457 199 N N -0.745 117.948 118.700 -0.013 0.000 2.299 199 N HA 0.455 5.200 4.740 0.008 0.000 0.246 199 N C -0.186 175.313 175.510 -0.018 0.000 1.254 199 N CA -0.093 52.949 53.050 -0.013 0.000 0.879 199 N CB 0.991 39.471 38.487 -0.011 0.000 1.214 199 N HN 0.054 nan 8.380 nan 0.000 0.510 200 A N 0.359 123.167 122.820 -0.021 0.000 2.567 200 A HA 0.481 4.806 4.320 0.008 0.000 0.291 200 A C -1.991 175.577 177.584 -0.027 0.000 1.048 200 A CA -0.805 51.216 52.037 -0.027 0.000 0.661 200 A CB 0.975 19.955 19.000 -0.034 0.000 1.288 200 A HN 0.360 nan 8.150 nan 0.000 0.424 201 D N -0.461 119.921 120.400 -0.029 0.000 2.689 201 D HA 0.465 5.110 4.640 0.008 0.000 0.255 201 D C 0.985 177.264 176.300 -0.034 0.000 1.113 201 D CA -0.587 53.397 54.000 -0.027 0.000 1.115 201 D CB 0.520 41.307 40.800 -0.022 0.000 1.334 201 D HN 0.510 nan 8.370 nan 0.000 0.621 202 R N -0.361 120.122 120.500 -0.029 0.000 2.092 202 R HA -0.113 4.232 4.340 0.008 0.000 0.231 202 R C 1.740 178.016 176.300 -0.040 0.000 1.119 202 R CA 1.201 57.281 56.100 -0.033 0.000 0.970 202 R CB -0.088 30.201 30.300 -0.018 0.000 0.864 202 R HN 0.612 nan 8.270 nan 0.000 0.440 203 E N 0.086 120.268 120.200 -0.030 0.000 2.118 203 E HA -0.248 4.107 4.350 0.008 0.000 0.195 203 E C 1.651 178.222 176.600 -0.049 0.000 0.992 203 E CA 1.552 57.934 56.400 -0.031 0.000 0.804 203 E CB 0.100 29.788 29.700 -0.020 0.000 0.741 203 E HN 0.251 nan 8.360 nan 0.000 0.458 204 E N 0.351 120.520 120.200 -0.052 0.000 2.152 204 E HA -0.144 4.211 4.350 0.008 0.000 0.192 204 E C 1.884 178.428 176.600 -0.093 0.000 0.983 204 E CA 0.452 56.814 56.400 -0.064 0.000 0.818 204 E CB -0.165 29.504 29.700 -0.052 0.000 0.758 204 E HN 0.223 nan 8.360 nan 0.000 0.467 205 L N 0.108 121.272 121.223 -0.098 0.000 2.072 205 L HA -0.049 4.296 4.340 0.008 0.000 0.205 205 L C 2.324 179.066 176.870 -0.214 0.000 1.079 205 L CA 1.778 56.535 54.840 -0.138 0.000 0.752 205 L CB -0.700 41.291 42.059 -0.112 0.000 0.906 205 L HN 0.206 nan 8.230 nan 0.000 0.436 206 V N -1.904 117.904 119.914 -0.176 0.000 2.343 206 V HA -0.271 3.853 4.120 0.008 0.000 0.247 206 V C 2.613 178.573 176.094 -0.223 0.000 1.051 206 V CA 2.086 64.260 62.300 -0.211 0.000 1.036 206 V CB -1.285 30.494 31.823 -0.072 0.000 0.654 206 V HN 0.504 nan 8.190 nan 0.000 0.451 207 K N 0.718 121.033 120.400 -0.142 0.000 2.044 207 K HA -0.236 4.089 4.320 0.008 0.000 0.210 207 K C 2.417 178.922 176.600 -0.158 0.000 1.049 207 K CA 2.149 58.365 56.287 -0.119 0.000 0.927 207 K CB -0.356 32.097 32.500 -0.078 0.000 0.713 207 K HN 0.440 nan 8.250 nan 0.000 0.443 208 R N 0.080 120.469 120.500 -0.185 0.000 2.075 208 R HA 0.027 4.372 4.340 0.008 0.000 0.232 208 R C 1.990 178.116 176.300 -0.290 0.000 1.126 208 R CA 1.669 57.648 56.100 -0.202 0.000 0.963 208 R CB -0.752 29.438 30.300 -0.185 0.000 0.858 208 R HN 0.303 nan 8.270 nan 0.000 0.435 209 A N 0.572 123.116 122.820 -0.460 0.000 1.908 209 A HA -0.174 4.151 4.320 0.008 0.000 0.218 209 A C 2.147 179.397 177.584 -0.557 0.000 1.181 209 A CA 1.710 53.300 52.037 -0.745 0.000 0.627 209 A CB -0.461 17.546 19.000 -1.654 0.000 0.818 209 A HN 0.370 nan 8.150 nan 0.000 0.445 210 R N -0.379 119.886 120.500 -0.392 0.000 2.148 210 R HA -0.077 4.268 4.340 0.008 0.000 0.227 210 R C 1.968 178.227 176.300 -0.069 0.000 1.103 210 R CA 1.348 57.386 56.100 -0.103 0.000 0.983 210 R CB -0.232 30.050 30.300 -0.029 0.000 0.874 210 R HN 0.689 nan 8.270 nan 0.000 0.451 211 E N 0.331 120.466 120.200 -0.107 0.000 2.152 211 E HA -0.136 4.218 4.350 0.008 0.000 0.192 211 E C 2.101 178.658 176.600 -0.071 0.000 0.983 211 E CA 1.515 57.869 56.400 -0.075 0.000 0.818 211 E CB 0.076 29.727 29.700 -0.082 0.000 0.758 211 E HN 0.293 nan 8.360 nan 0.000 0.467 212 V N -0.996 118.856 119.914 -0.104 0.000 2.446 212 V HA 0.013 4.138 4.120 0.008 0.000 0.244 212 V C 0.709 176.778 176.094 -0.041 0.000 1.039 212 V CA 0.765 63.009 62.300 -0.094 0.000 1.045 212 V CB -0.048 31.685 31.823 -0.150 0.000 0.681 212 V HN -0.037 nan 8.190 nan 0.000 0.459 213 E N 0.838 121.032 120.200 -0.010 0.000 2.158 213 E HA 0.486 4.841 4.350 0.008 0.000 0.271 213 E C -0.634 176.028 176.600 0.104 0.000 0.911 213 E CA -0.674 55.772 56.400 0.076 0.000 0.767 213 E CB 1.823 31.643 29.700 0.200 0.000 1.120 213 E HN 0.402 nan 8.360 nan 0.000 0.405 214 R N 1.981 122.533 120.500 0.086 0.000 2.543 214 R HA 0.095 4.440 4.340 0.008 0.000 0.277 214 R C -0.037 176.329 176.300 0.111 0.000 1.074 214 R CA 0.031 56.181 56.100 0.084 0.000 1.076 214 R CB 0.127 30.462 30.300 0.059 0.000 0.993 214 R HN 0.623 nan 8.270 nan 0.000 0.459 215 N N 0.909 119.674 118.700 0.109 0.000 2.721 215 N HA -0.265 4.480 4.740 0.008 0.000 0.249 215 N C 0.120 175.707 175.510 0.127 0.000 1.072 215 N CA 0.537 53.647 53.050 0.101 0.000 0.710 215 N CB -0.899 37.629 38.487 0.067 0.000 0.993 215 N HN 0.540 nan 8.380 nan 0.000 0.547 216 F N 1.190 121.174 119.950 0.057 0.000 2.069 216 F HA -0.190 4.341 4.527 0.007 0.000 0.298 216 F C 1.989 177.862 175.800 0.121 0.000 1.113 216 F CA 1.922 59.966 58.000 0.073 0.000 1.214 216 F CB -0.107 38.911 39.000 0.031 0.000 0.978 216 F HN 0.083 nan 8.300 nan 0.000 0.474 217 D N 0.105 120.561 120.400 0.093 0.000 2.116 217 D HA -0.243 4.402 4.640 0.008 0.000 0.193 217 D C 2.283 178.565 176.300 -0.030 0.000 0.998 217 D CA 1.669 55.679 54.000 0.018 0.000 0.836 217 D CB -0.512 40.360 40.800 0.120 0.000 0.951 217 D HN 0.172 nan 8.370 nan 0.000 0.449 218 R N 1.017 121.517 120.500 0.000 0.000 2.073 218 R HA -0.048 4.297 4.340 0.008 0.000 0.234 218 R C 2.152 178.459 176.300 0.010 0.000 1.134 218 R CA 1.477 57.584 56.100 0.011 0.000 0.952 218 R CB -0.351 29.967 30.300 0.030 0.000 0.850 218 R HN 0.099 nan 8.270 nan 0.000 0.433 219 R N -1.205 119.289 120.500 -0.010 0.000 2.096 219 R HA -0.194 4.151 4.340 0.008 0.000 0.235 219 R C 1.938 178.312 176.300 0.123 0.000 1.127 219 R CA 1.641 57.795 56.100 0.091 0.000 0.968 219 R CB -0.491 29.843 30.300 0.056 0.000 0.861 219 R HN 0.377 nan 8.270 nan 0.000 0.440 220 Y N 1.736 121.855 120.300 -0.302 0.000 2.242 220 Y HA -0.106 4.449 4.550 0.008 0.000 0.291 220 Y C 1.591 177.480 175.900 -0.020 0.000 1.137 220 Y CA 1.727 59.676 58.100 -0.251 0.000 1.181 220 Y CB -0.091 38.036 38.460 -0.554 0.000 0.989 220 Y HN 0.161 nan 8.280 nan 0.000 0.527 221 E N -0.717 119.418 120.200 -0.107 0.000 2.058 221 E HA -0.215 4.140 4.350 0.008 0.000 0.194 221 E C 2.247 178.789 176.600 -0.098 0.000 0.997 221 E CA 1.922 58.240 56.400 -0.137 0.000 0.801 221 E CB -0.339 29.329 29.700 -0.053 0.000 0.746 221 E HN 0.321 nan 8.360 nan 0.000 0.450 222 V N 0.615 120.528 119.914 -0.000 0.000 2.270 222 V HA -0.274 3.851 4.120 0.008 0.000 0.245 222 V C 2.065 178.106 176.094 -0.087 0.000 1.043 222 V CA 1.977 64.301 62.300 0.040 0.000 1.014 222 V CB -0.626 31.323 31.823 0.210 0.000 0.645 222 V HN 0.316 nan 8.190 nan 0.000 0.447 223 Y N 1.283 121.431 120.300 -0.254 0.000 2.114 223 Y HA -0.312 4.242 4.550 0.007 0.000 0.282 223 Y C 2.750 178.387 175.900 -0.437 0.000 1.165 223 Y CA 2.082 59.852 58.100 -0.549 0.000 1.148 223 Y CB -0.203 38.064 38.460 -0.323 0.000 0.972 223 Y HN 0.078 nan 8.280 nan 0.000 0.504 224 R N -0.142 120.217 120.500 -0.234 0.000 2.081 224 R HA -0.202 4.143 4.340 0.008 0.000 0.235 224 R C 2.138 178.303 176.300 -0.226 0.000 1.131 224 R CA 1.572 57.505 56.100 -0.277 0.000 0.960 224 R CB -0.543 29.583 30.300 -0.291 0.000 0.856 224 R HN 0.398 nan 8.270 nan 0.000 0.436 225 N N 0.656 119.259 118.700 -0.161 0.000 2.104 225 N HA -0.138 4.607 4.740 0.008 0.000 0.190 225 N C 1.617 177.081 175.510 -0.077 0.000 1.024 225 N CA 1.137 54.145 53.050 -0.069 0.000 0.853 225 N CB -0.060 38.430 38.487 0.006 0.000 1.008 225 N HN 0.105 nan 8.380 nan 0.000 0.424 226 L N 0.189 121.307 121.223 -0.176 0.000 2.046 226 L HA -0.146 4.199 4.340 0.008 0.000 0.208 226 L C 2.334 179.122 176.870 -0.137 0.000 1.077 226 L CA 0.952 55.686 54.840 -0.176 0.000 0.747 226 L CB -0.387 41.415 42.059 -0.429 0.000 0.896 226 L HN 0.140 nan 8.230 nan 0.000 0.432 227 K N 0.489 120.643 120.400 -0.411 0.000 2.063 227 K HA -0.207 4.118 4.320 0.008 0.000 0.208 227 K C 1.891 178.416 176.600 -0.125 0.000 1.048 227 K CA 1.555 57.629 56.287 -0.355 0.000 0.928 227 K CB -0.465 31.599 32.500 -0.726 0.000 0.713 227 K HN 0.437 nan 8.250 nan 0.000 0.442 228 E N 0.450 120.602 120.200 -0.080 0.000 2.204 228 E HA -0.116 4.239 4.350 0.008 0.000 0.195 228 E C 1.756 178.329 176.600 -0.045 0.000 0.990 228 E CA 0.663 57.053 56.400 -0.017 0.000 0.821 228 E CB -0.083 29.616 29.700 -0.001 0.000 0.750 228 E HN 0.239 nan 8.360 nan 0.000 0.477 229 R N -0.374 120.092 120.500 -0.057 0.000 2.323 229 R HA 0.056 4.401 4.340 0.008 0.000 0.198 229 R C 0.971 177.064 176.300 -0.345 0.000 0.988 229 R CA 0.530 56.550 56.100 -0.133 0.000 1.041 229 R CB 0.261 30.556 30.300 -0.009 0.000 0.926 229 R HN 0.243 nan 8.270 nan 0.000 0.476 230 G N 0.064 108.717 108.800 -0.244 0.000 2.141 230 G HA2 -0.273 3.691 3.960 0.008 0.000 0.231 230 G HA3 -0.273 3.691 3.960 0.008 0.000 0.231 230 G C 0.003 174.699 174.900 -0.340 0.000 0.984 230 G CA -0.447 44.482 45.100 -0.285 0.000 0.660 230 G HN 0.206 nan 8.290 nan 0.000 0.525 231 F N -0.432 119.444 119.950 -0.124 0.000 2.380 231 F HA 0.633 5.166 4.527 0.009 0.000 0.321 231 F C 1.002 176.725 175.800 -0.127 0.000 1.103 231 F CA -1.001 56.934 58.000 -0.107 0.000 1.067 231 F CB 1.444 40.350 39.000 -0.156 0.000 1.265 231 F HN -0.041 nan 8.300 nan 0.000 0.517 232 V N 2.447 122.463 119.914 0.170 0.000 2.465 232 V HA 0.391 4.516 4.120 0.008 0.000 0.279 232 V C -0.439 175.721 176.094 0.109 0.000 1.045 232 V CA -0.568 61.748 62.300 0.027 0.000 0.938 232 V CB 1.319 33.089 31.823 -0.087 0.000 0.986 232 V HN 0.447 nan 8.190 nan 0.000 0.467 233 V N 5.740 125.628 119.914 -0.043 0.000 2.482 233 V HA 0.505 4.630 4.120 0.008 0.000 0.295 233 V C -0.152 176.051 176.094 0.181 0.000 1.026 233 V CA -0.825 61.447 62.300 -0.046 0.000 0.856 233 V CB 1.534 33.048 31.823 -0.515 0.000 1.001 233 V HN 0.883 nan 8.190 nan 0.000 0.424 234 K N 1.221 121.813 120.400 0.320 0.000 2.395 234 K HA 0.611 4.935 4.320 0.008 0.000 0.245 234 K C -0.140 176.719 176.600 0.432 0.000 1.017 234 K CA -0.846 55.672 56.287 0.386 0.000 0.852 234 K CB 2.092 34.834 32.500 0.402 0.000 1.311 234 K HN 0.597 nan 8.250 nan 0.000 0.452 235 T N -0.569 114.221 114.554 0.393 0.000 2.940 235 T HA 0.100 4.455 4.350 0.008 0.000 0.309 235 T C 0.964 175.865 174.700 0.334 0.000 1.056 235 T CA 0.116 62.432 62.100 0.360 0.000 1.137 235 T CB 0.251 69.302 68.868 0.305 0.000 0.976 235 T HN 0.677 nan 8.240 nan 0.000 0.547 236 G N 3.277 112.234 108.800 0.262 0.000 3.284 236 G HA2 0.084 4.049 3.960 0.008 0.000 0.236 236 G HA3 0.084 4.049 3.960 0.008 0.000 0.236 236 G C 0.905 175.956 174.900 0.252 0.000 1.158 236 G CA -0.293 44.965 45.100 0.263 0.000 0.774 236 G HN 0.782 nan 8.290 nan 0.000 0.545 237 F N 2.033 122.054 119.950 0.119 0.000 2.087 237 F HA -0.170 4.365 4.527 0.013 0.000 0.299 237 F C 2.356 178.168 175.800 0.020 0.000 1.100 237 F CA 1.805 59.842 58.000 0.061 0.000 1.226 237 F CB 0.125 39.158 39.000 0.054 0.000 0.983 237 F HN 0.095 nan 8.300 nan 0.000 0.479 238 K N -1.176 119.176 120.400 -0.081 0.000 2.442 238 K HA -0.130 4.195 4.320 0.008 0.000 0.198 238 K C 1.141 177.382 176.600 -0.598 0.000 1.044 238 K CA 0.968 57.034 56.287 -0.368 0.000 0.948 238 K CB -0.306 32.015 32.500 -0.297 0.000 0.762 238 K HN 0.301 nan 8.250 nan 0.000 0.472 239 F N -0.776 119.071 119.950 -0.171 0.000 2.682 239 F HA 0.229 4.759 4.527 0.004 0.000 0.308 239 F C 1.346 177.040 175.800 -0.177 0.000 1.093 239 F CA 0.064 57.983 58.000 -0.135 0.000 1.244 239 F CB 1.096 40.045 39.000 -0.085 0.000 1.052 239 F HN 0.091 nan 8.300 nan 0.000 0.573 240 G N 0.660 109.362 108.800 -0.163 0.000 2.159 240 G HA2 -0.266 3.699 3.960 0.008 0.000 0.256 240 G HA3 -0.266 3.699 3.960 0.008 0.000 0.256 240 G C 0.321 175.187 174.900 -0.057 0.000 0.977 240 G CA 0.388 45.404 45.100 -0.140 0.000 0.652 240 G HN 0.565 nan 8.290 nan 0.000 0.531 241 S N -1.242 114.454 115.700 -0.006 0.000 2.689 241 S HA 0.749 5.224 4.470 0.008 0.000 0.306 241 S C 1.005 175.556 174.600 -0.082 0.000 1.104 241 S CA 0.065 58.239 58.200 -0.043 0.000 0.973 241 S CB 2.021 65.190 63.200 -0.052 0.000 1.121 241 S HN 0.050 nan 8.310 nan 0.000 0.523 242 E N 0.033 120.105 120.200 -0.213 0.000 2.051 242 E HA 0.022 4.376 4.350 0.008 0.000 0.192 242 E C -0.474 175.744 176.600 -0.638 0.000 0.991 242 E CA 1.398 57.483 56.400 -0.525 0.000 0.799 242 E CB -0.202 28.986 29.700 -0.852 0.000 0.748 242 E HN 0.635 nan 8.360 nan 0.000 0.449 243 F N 0.009 119.993 119.950 0.055 0.000 2.576 243 F HA 0.345 4.877 4.527 0.008 0.000 0.313 243 F C 0.255 176.040 175.800 -0.024 0.000 1.078 243 F CA -1.261 56.767 58.000 0.047 0.000 0.921 243 F CB 1.330 40.334 39.000 0.008 0.000 1.232 243 F HN -0.216 nan 8.300 nan 0.000 0.459 244 R N 1.114 121.724 120.500 0.183 0.000 2.460 244 R HA 0.913 5.258 4.340 0.008 0.000 0.303 244 R C -1.993 174.254 176.300 -0.088 0.000 0.968 244 R CA -0.761 55.298 56.100 -0.068 0.000 0.889 244 R CB 1.691 31.912 30.300 -0.132 0.000 1.123 244 R HN 0.447 nan 8.270 nan 0.000 0.455 245 V N 3.519 123.287 119.914 -0.243 0.000 2.656 245 V HA 0.431 4.556 4.120 0.008 0.000 0.307 245 V C -1.373 174.639 176.094 -0.137 0.000 1.051 245 V CA -0.827 61.371 62.300 -0.171 0.000 0.893 245 V CB 1.578 33.190 31.823 -0.352 0.000 0.999 245 V HN 0.658 nan 8.190 nan 0.000 0.426 246 Y N 2.800 123.143 120.300 0.071 0.000 2.391 246 Y HA 0.522 5.078 4.550 0.009 0.000 0.341 246 Y C 1.216 177.314 175.900 0.330 0.000 0.965 246 Y CA -1.119 57.058 58.100 0.128 0.000 1.067 246 Y CB 1.866 40.343 38.460 0.029 0.000 1.199 246 Y HN 0.448 nan 8.280 nan 0.000 0.450 247 R N 1.220 122.002 120.500 0.470 0.000 2.152 247 R HA -0.015 4.329 4.340 0.008 0.000 0.232 247 R C 0.036 176.401 176.300 0.108 0.000 1.117 247 R CA 1.039 57.320 56.100 0.302 0.000 0.981 247 R CB 0.281 30.689 30.300 0.180 0.000 0.870 247 R HN 0.524 nan 8.270 nan 0.000 0.451 248 K N -0.144 120.329 120.400 0.121 0.000 2.598 248 K HA 0.268 4.593 4.320 0.008 0.000 0.271 248 K C -1.964 174.593 176.600 -0.071 0.000 0.947 248 K CA -0.410 55.882 56.287 0.008 0.000 0.854 248 K CB 2.479 34.973 32.500 -0.010 0.000 1.401 248 K HN -0.213 nan 8.250 nan 0.000 0.415 249 V N 3.279 123.065 119.914 -0.214 0.000 2.524 249 V HA 0.259 4.383 4.120 0.008 0.000 0.297 249 V C -0.191 175.600 176.094 -0.505 0.000 1.035 249 V CA -0.547 61.450 62.300 -0.505 0.000 0.867 249 V CB 1.565 32.849 31.823 -0.899 0.000 1.004 249 V HN 0.910 nan 8.190 nan 0.000 0.426 250 E N 2.088 122.054 120.200 -0.389 0.000 2.489 250 E HA 0.315 4.670 4.350 0.008 0.000 0.204 250 E C 0.446 176.964 176.600 -0.137 0.000 1.006 250 E CA 0.165 56.459 56.400 -0.175 0.000 0.936 250 E CB 1.376 31.032 29.700 -0.073 0.000 1.002 250 E HN 0.516 nan 8.360 nan 0.000 0.488 251 S N -0.533 114.939 115.700 -0.380 0.000 2.565 251 S HA 0.142 4.617 4.470 0.008 0.000 0.269 251 S C 0.678 175.124 174.600 -0.257 0.000 1.153 251 S CA -0.474 57.650 58.200 -0.126 0.000 0.835 251 S CB 1.545 64.706 63.200 -0.065 0.000 1.122 251 S HN 0.025 nan 8.310 nan 0.000 0.462 252 V N 0.538 120.473 119.914 0.035 0.000 2.720 252 V HA -0.014 4.111 4.120 0.008 0.000 0.256 252 V C 1.448 177.545 176.094 0.004 0.000 1.082 252 V CA 2.104 64.426 62.300 0.036 0.000 1.101 252 V CB -0.849 31.079 31.823 0.175 0.000 0.693 252 V HN 0.767 nan 8.190 nan 0.000 0.479 253 D N 0.829 121.235 120.400 0.010 0.000 2.263 253 D HA -0.117 4.528 4.640 0.008 0.000 0.208 253 D C 1.682 178.020 176.300 0.065 0.000 0.971 253 D CA 1.473 55.500 54.000 0.045 0.000 0.867 253 D CB -0.288 40.548 40.800 0.060 0.000 0.929 253 D HN 0.519 nan 8.370 nan 0.000 0.492 254 D N -0.205 120.189 120.400 -0.011 0.000 2.323 254 D HA 0.022 4.667 4.640 0.008 0.000 0.209 254 D C 2.232 178.563 176.300 0.050 0.000 0.973 254 D CA -0.021 54.019 54.000 0.067 0.000 0.874 254 D CB 0.019 40.761 40.800 -0.097 0.000 0.930 254 D HN 0.236 nan 8.370 nan 0.000 0.521 255 L N 0.826 122.022 121.223 -0.046 0.000 2.137 255 L HA -0.168 4.177 4.340 0.008 0.000 0.213 255 L C -0.582 176.395 176.870 0.178 0.000 1.085 255 L CA 1.267 56.160 54.840 0.089 0.000 0.760 255 L CB -1.460 40.647 42.059 0.081 0.000 0.893 255 L HN 0.048 nan 8.230 nan 0.000 0.434 256 P HA -0.081 nan 4.420 nan 0.000 0.242 256 P C 0.034 177.110 177.300 -0.373 0.000 1.197 256 P CA 1.177 64.111 63.100 -0.276 0.000 0.765 256 P CB 0.010 31.421 31.700 -0.482 0.000 0.936 257 H N -1.726 117.423 119.070 0.130 0.000 2.505 257 H HA 0.219 4.778 4.556 0.005 0.000 0.260 257 H C 0.275 175.546 175.328 -0.095 0.000 1.168 257 H CA -0.505 55.554 56.048 0.018 0.000 0.945 257 H CB 0.023 29.808 29.762 0.038 0.000 1.800 257 H HN 0.004 nan 8.280 nan 0.000 0.586 258 S N -0.292 115.186 115.700 -0.370 0.000 2.568 258 S HA -0.026 4.449 4.470 0.008 0.000 0.282 258 S C 1.070 175.408 174.600 -0.438 0.000 1.338 258 S CA -0.433 57.256 58.200 -0.851 0.000 1.045 258 S CB 1.540 63.935 63.200 -1.341 0.000 0.873 258 S HN 0.444 nan 8.310 nan 0.000 0.516 259 E N 0.529 120.496 120.200 -0.387 0.000 2.170 259 E HA 0.147 4.502 4.350 0.008 0.000 0.191 259 E C -0.690 175.536 176.600 -0.625 0.000 0.981 259 E CA 0.881 56.975 56.400 -0.509 0.000 0.830 259 E CB 0.045 29.341 29.700 -0.673 0.000 0.775 259 E HN 0.749 nan 8.360 nan 0.000 0.470 260 Y N -0.599 119.522 120.300 -0.299 0.000 2.477 260 Y HA 0.388 4.943 4.550 0.009 0.000 0.347 260 Y C -0.690 175.000 175.900 -0.349 0.000 0.981 260 Y CA -1.426 56.497 58.100 -0.296 0.000 1.033 260 Y CB 1.320 39.573 38.460 -0.346 0.000 1.245 260 Y HN -0.179 nan 8.280 nan 0.000 0.455 261 L N 3.332 124.465 121.223 -0.151 0.000 2.334 261 L HA 0.667 5.012 4.340 0.008 0.000 0.276 261 L C -0.631 176.139 176.870 -0.166 0.000 1.014 261 L CA -1.158 53.562 54.840 -0.199 0.000 0.815 261 L CB 1.693 43.610 42.059 -0.237 0.000 1.268 261 L HN 0.369 nan 8.230 nan 0.000 0.428 262 V N 2.329 122.171 119.914 -0.120 0.000 2.588 262 V HA 0.530 4.655 4.120 0.008 0.000 0.304 262 V C -0.619 175.397 176.094 -0.130 0.000 1.042 262 V CA -0.818 61.416 62.300 -0.110 0.000 0.877 262 V CB 2.189 34.046 31.823 0.057 0.000 0.996 262 V HN 0.651 nan 8.190 nan 0.000 0.425 263 D N 2.738 123.005 120.400 -0.222 0.000 2.392 263 D HA 0.606 5.251 4.640 0.008 0.000 0.246 263 D C -0.573 175.744 176.300 0.028 0.000 1.013 263 D CA -0.338 53.594 54.000 -0.112 0.000 0.993 263 D CB 2.567 43.306 40.800 -0.101 0.000 1.219 263 D HN 0.328 nan 8.370 nan 0.000 0.538 264 I N 1.425 122.039 120.570 0.072 0.000 2.355 264 I HA 0.303 4.478 4.170 0.008 0.000 0.288 264 I C 0.713 176.921 176.117 0.152 0.000 0.999 264 I CA -0.410 60.960 61.300 0.116 0.000 1.163 264 I CB 1.784 39.828 38.000 0.074 0.000 1.316 264 I HN 0.389 nan 8.210 nan 0.000 0.454 265 A N 3.596 126.539 122.820 0.206 0.000 1.993 265 A HA 0.105 4.430 4.320 0.008 0.000 0.207 265 A C 1.022 178.669 177.584 0.106 0.000 1.224 265 A CA 0.338 52.470 52.037 0.158 0.000 0.749 265 A CB -0.024 19.071 19.000 0.160 0.000 0.884 265 A HN 0.750 nan 8.150 nan 0.000 0.467 266 D N -0.201 120.283 120.400 0.141 0.000 3.750 266 D HA -0.228 4.417 4.640 0.008 0.000 0.149 266 D C 1.068 177.429 176.300 0.102 0.000 0.867 266 D CA 2.636 56.714 54.000 0.130 0.000 1.010 266 D CB -1.258 39.586 40.800 0.074 0.000 0.462 266 D HN 0.684 nan 8.370 nan 0.000 0.436 267 S N 0.430 116.165 115.700 0.058 0.000 2.561 267 S HA 0.314 4.788 4.470 0.008 0.000 0.245 267 S C 0.552 175.152 174.600 0.001 0.000 1.001 267 S CA -0.393 57.823 58.200 0.027 0.000 1.002 267 S CB 0.391 63.609 63.200 0.031 0.000 0.805 267 S HN 0.295 nan 8.310 nan 0.000 0.458 268 R N 1.844 122.344 120.500 -0.001 0.000 2.694 268 R HA 0.153 4.498 4.340 0.008 0.000 0.268 268 R C -0.192 176.081 176.300 -0.046 0.000 1.061 268 R CA -0.109 55.982 56.100 -0.017 0.000 1.133 268 R CB 0.292 30.586 30.300 -0.010 0.000 1.020 268 R HN 0.371 nan 8.270 nan 0.000 0.475 269 E N 2.949 123.120 120.200 -0.048 0.000 2.159 269 E HA 0.041 4.396 4.350 0.008 0.000 0.272 269 E C 0.027 176.570 176.600 -0.095 0.000 1.138 269 E CA 0.140 56.498 56.400 -0.069 0.000 0.915 269 E CB 0.314 29.982 29.700 -0.053 0.000 1.028 269 E HN 0.260 nan 8.360 nan 0.000 0.423 270 I N 3.669 124.152 120.570 -0.144 0.000 2.396 270 I HA 0.099 4.273 4.170 0.008 0.000 0.289 270 I C 1.084 177.080 176.117 -0.201 0.000 1.056 270 I CA -0.287 60.892 61.300 -0.202 0.000 1.365 270 I CB 0.220 38.014 38.000 -0.344 0.000 1.407 270 I HN 0.123 nan 8.210 nan 0.000 0.509 271 R N 5.855 126.258 120.500 -0.163 0.000 2.389 271 R HA 0.227 4.572 4.340 0.008 0.000 0.295 271 R C 1.116 177.300 176.300 -0.194 0.000 1.075 271 R CA -0.517 55.498 56.100 -0.142 0.000 1.005 271 R CB 1.034 31.278 30.300 -0.094 0.000 0.987 271 R HN 0.558 nan 8.270 nan 0.000 0.452 272 L N 2.771 123.885 121.223 -0.182 0.000 2.131 272 L HA -0.204 4.141 4.340 0.008 0.000 0.210 272 L C 2.373 179.146 176.870 -0.162 0.000 1.092 272 L CA 1.227 55.937 54.840 -0.216 0.000 0.759 272 L CB -0.320 41.649 42.059 -0.149 0.000 0.903 272 L HN 0.711 nan 8.230 nan 0.000 0.435 273 I N -0.023 120.489 120.570 -0.097 0.000 2.264 273 I HA -0.331 3.844 4.170 0.008 0.000 0.248 273 I C 2.010 178.086 176.117 -0.068 0.000 1.111 273 I CA 1.558 62.821 61.300 -0.061 0.000 1.382 273 I CB -0.066 37.910 38.000 -0.040 0.000 1.060 273 I HN 0.284 nan 8.210 nan 0.000 0.418 274 D N 0.402 120.748 120.400 -0.090 0.000 2.117 274 D HA -0.179 4.466 4.640 0.008 0.000 0.198 274 D C 2.015 178.261 176.300 -0.091 0.000 0.982 274 D CA 1.174 55.131 54.000 -0.072 0.000 0.828 274 D CB -0.332 40.424 40.800 -0.074 0.000 0.967 274 D HN 0.332 nan 8.370 nan 0.000 0.464 275 L N 0.993 122.086 121.223 -0.215 0.000 2.043 275 L HA -0.181 4.163 4.340 0.008 0.000 0.212 275 L C 2.135 178.857 176.870 -0.246 0.000 1.075 275 L CA 2.072 56.713 54.840 -0.332 0.000 0.752 275 L CB -0.509 41.125 42.059 -0.709 0.000 0.891 275 L HN -0.025 nan 8.230 nan 0.000 0.432 276 A N -0.401 122.317 122.820 -0.171 0.000 1.898 276 A HA -0.236 4.089 4.320 0.008 0.000 0.216 276 A C 2.536 180.167 177.584 0.078 0.000 1.181 276 A CA 1.735 53.803 52.037 0.051 0.000 0.620 276 A CB -0.690 18.391 19.000 0.136 0.000 0.819 276 A HN 0.547 nan 8.150 nan 0.000 0.442 277 R N -0.326 120.192 120.500 0.030 0.000 2.081 277 R HA -0.089 4.256 4.340 0.008 0.000 0.235 277 R C 2.284 178.614 176.300 0.050 0.000 1.131 277 R CA 1.460 57.583 56.100 0.039 0.000 0.960 277 R CB -0.422 29.888 30.300 0.016 0.000 0.856 277 R HN 0.421 nan 8.270 nan 0.000 0.436 278 A N 0.422 123.272 122.820 0.049 0.000 1.858 278 A HA -0.116 4.209 4.320 0.008 0.000 0.216 278 A C 2.280 179.911 177.584 0.079 0.000 1.190 278 A CA 1.728 53.803 52.037 0.063 0.000 0.617 278 A CB -0.688 18.385 19.000 0.123 0.000 0.827 278 A HN 0.230 nan 8.150 nan 0.000 0.443 279 V N -0.150 119.831 119.914 0.112 0.000 2.343 279 V HA -0.244 3.880 4.120 0.008 0.000 0.247 279 V C 2.654 178.853 176.094 0.174 0.000 1.051 279 V CA 2.335 64.742 62.300 0.178 0.000 1.036 279 V CB -0.808 31.184 31.823 0.281 0.000 0.654 279 V HN 0.632 nan 8.190 nan 0.000 0.451 280 R N -0.476 120.119 120.500 0.159 0.000 2.073 280 R HA -0.121 4.224 4.340 0.008 0.000 0.229 280 R C 2.283 178.637 176.300 0.091 0.000 1.120 280 R CA 1.408 57.584 56.100 0.127 0.000 0.967 280 R CB -0.344 30.022 30.300 0.110 0.000 0.862 280 R HN 0.417 nan 8.270 nan 0.000 0.436 281 L N 0.868 122.138 121.223 0.079 0.000 2.012 281 L HA -0.141 4.204 4.340 0.008 0.000 0.210 281 L C 2.237 179.155 176.870 0.080 0.000 1.073 281 L CA 2.288 57.175 54.840 0.077 0.000 0.748 281 L CB -0.869 41.236 42.059 0.077 0.000 0.891 281 L HN 0.257 nan 8.230 nan 0.000 0.431 282 A N -1.006 121.850 122.820 0.060 0.000 1.917 282 A HA -0.337 3.988 4.320 0.008 0.000 0.219 282 A C 2.332 179.938 177.584 0.036 0.000 1.182 282 A CA 2.089 54.138 52.037 0.019 0.000 0.633 282 A CB -0.870 18.136 19.000 0.011 0.000 0.819 282 A HN 0.717 nan 8.150 nan 0.000 0.448 283 Q N -0.382 119.460 119.800 0.070 0.000 2.096 283 Q HA -0.264 4.081 4.340 0.008 0.000 0.204 283 Q C 1.807 177.839 176.000 0.053 0.000 0.982 283 Q CA 2.124 57.968 55.803 0.068 0.000 0.850 283 Q CB -0.281 28.513 28.738 0.093 0.000 0.901 283 Q HN 0.716 nan 8.270 nan 0.000 0.422 284 N N -0.224 118.511 118.700 0.059 0.000 2.244 284 N HA -0.120 4.625 4.740 0.008 0.000 0.183 284 N C 1.373 176.921 175.510 0.063 0.000 1.016 284 N CA 1.395 54.478 53.050 0.056 0.000 0.866 284 N CB 0.248 38.769 38.487 0.057 0.000 0.980 284 N HN 0.323 nan 8.380 nan 0.000 0.430 285 V N -2.035 117.924 119.914 0.075 0.000 3.499 285 V HA 0.317 4.442 4.120 0.008 0.000 0.308 285 V C -0.026 176.093 176.094 0.042 0.000 1.319 285 V CA -0.311 62.045 62.300 0.093 0.000 1.194 285 V CB -0.857 31.084 31.823 0.197 0.000 1.072 285 V HN 0.193 nan 8.190 nan 0.000 0.426 286 R N 0.207 120.720 120.500 0.022 0.000 3.264 286 R HA -0.158 4.187 4.340 0.008 0.000 0.251 286 R C -0.177 176.093 176.300 -0.049 0.000 0.971 286 R CA 0.873 56.971 56.100 -0.002 0.000 0.658 286 R CB -1.636 28.669 30.300 0.009 0.000 1.095 286 R HN 0.723 nan 8.270 nan 0.000 0.443 287 K N 0.314 120.669 120.400 -0.074 0.000 2.433 287 K HA 0.534 4.858 4.320 0.008 0.000 0.252 287 K C -0.307 176.240 176.600 -0.090 0.000 1.015 287 K CA -1.164 55.035 56.287 -0.148 0.000 0.860 287 K CB 1.803 34.156 32.500 -0.244 0.000 1.359 287 K HN 0.015 nan 8.250 nan 0.000 0.452 288 R N 0.718 121.154 120.500 -0.105 0.000 2.368 288 R HA 0.331 4.676 4.340 0.008 0.000 0.302 288 R C -0.483 175.841 176.300 0.040 0.000 1.002 288 R CA -0.806 55.315 56.100 0.035 0.000 0.929 288 R CB 0.936 31.307 30.300 0.118 0.000 1.073 288 R HN 0.356 nan 8.270 nan 0.000 0.464 289 M N 3.112 122.742 119.600 0.051 0.000 2.108 289 M HA 0.265 4.750 4.480 0.008 0.000 0.354 289 M C -1.381 174.870 176.300 -0.083 0.000 1.229 289 M CA -0.349 54.920 55.300 -0.051 0.000 1.081 289 M CB 1.251 33.858 32.600 0.012 0.000 1.606 289 M HN 0.322 nan 8.290 nan 0.000 0.467 290 V N 6.277 126.034 119.914 -0.262 0.000 2.680 290 V HA 0.563 4.688 4.120 0.008 0.000 0.309 290 V C -1.127 174.685 176.094 -0.470 0.000 1.052 290 V CA -0.583 61.593 62.300 -0.206 0.000 0.908 290 V CB 1.948 33.666 31.823 -0.176 0.000 1.001 290 V HN 0.676 nan 8.190 nan 0.000 0.431 291 F N 2.516 122.562 119.950 0.161 0.000 2.444 291 F HA 0.753 5.284 4.527 0.007 0.000 0.342 291 F C 0.601 176.511 175.800 0.184 0.000 1.121 291 F CA -0.543 57.553 58.000 0.160 0.000 0.997 291 F CB 1.659 40.760 39.000 0.167 0.000 1.130 291 F HN 0.558 nan 8.300 nan 0.000 0.454 292 A N 3.842 126.791 122.820 0.216 0.000 2.327 292 A HA 0.662 4.987 4.320 0.008 0.000 0.283 292 A C -1.451 176.181 177.584 0.080 0.000 1.127 292 A CA -0.364 51.645 52.037 -0.047 0.000 0.810 292 A CB 0.056 19.032 19.000 -0.040 0.000 1.066 292 A HN 0.821 nan 8.150 nan 0.000 0.492 293 Y N 0.183 120.376 120.300 -0.178 0.000 2.323 293 Y HA 0.549 5.104 4.550 0.007 0.000 0.322 293 Y C 0.551 176.365 175.900 -0.143 0.000 1.133 293 Y CA -0.497 57.547 58.100 -0.093 0.000 1.093 293 Y CB 0.390 38.830 38.460 -0.034 0.000 1.203 293 Y HN 1.882 nan 8.280 nan 0.000 0.427 294 G N 3.826 112.521 108.800 -0.175 0.000 2.565 294 G HA2 -0.374 3.591 3.960 0.008 0.000 0.295 294 G HA3 -0.374 3.591 3.960 0.008 0.000 0.295 294 G C 0.327 175.034 174.900 -0.320 0.000 1.165 294 G CA 0.678 45.657 45.100 -0.202 0.000 0.977 294 G HN 0.757 nan 8.290 nan 0.000 0.546 295 K N 1.509 121.688 120.400 -0.369 0.000 2.440 295 K HA 0.295 4.620 4.320 0.008 0.000 0.206 295 K C 0.146 176.439 176.600 -0.512 0.000 1.025 295 K CA -0.183 55.894 56.287 -0.350 0.000 1.135 295 K CB 0.229 32.620 32.500 -0.183 0.000 0.856 295 K HN 0.341 nan 8.250 nan 0.000 0.502 296 N N -0.301 117.873 118.700 -0.875 0.000 2.577 296 N HA 0.403 5.147 4.740 0.008 0.000 0.285 296 N C -1.261 173.562 175.510 -1.145 0.000 1.309 296 N CA -0.442 52.087 53.050 -0.868 0.000 0.798 296 N CB 1.106 39.069 38.487 -0.873 0.000 1.463 296 N HN -0.129 nan 8.380 nan 0.000 0.518 297 Y N -0.182 120.018 120.300 -0.166 0.000 2.504 297 Y HA 0.550 5.104 4.550 0.008 0.000 0.344 297 Y C -0.908 175.072 175.900 0.134 0.000 1.023 297 Y CA -0.876 57.223 58.100 -0.002 0.000 1.020 297 Y CB 1.977 40.358 38.460 -0.131 0.000 1.282 297 Y HN 0.261 nan 8.280 nan 0.000 0.454 298 L N 3.013 124.429 121.223 0.321 0.000 2.408 298 L HA 0.755 5.100 4.340 0.008 0.000 0.268 298 L C -1.342 175.564 176.870 0.061 0.000 0.986 298 L CA -0.691 54.234 54.840 0.141 0.000 0.820 298 L CB 1.705 43.848 42.059 0.140 0.000 1.303 298 L HN 0.878 nan 8.230 nan 0.000 0.411 299 C N 4.651 123.771 119.300 -0.300 0.000 2.382 299 C HA 0.763 5.228 4.460 0.008 0.000 0.327 299 C C -0.925 173.873 174.990 -0.320 0.000 1.250 299 C CA -0.616 58.219 59.018 -0.305 0.000 1.707 299 C CB 0.075 27.342 27.740 -0.789 0.000 2.272 299 C HN 0.649 nan 8.230 nan 0.000 0.506 300 F N 3.899 123.910 119.950 0.102 0.000 2.520 300 F HA 0.590 5.121 4.527 0.007 0.000 0.322 300 F C 0.052 176.028 175.800 0.293 0.000 1.103 300 F CA -0.336 57.784 58.000 0.199 0.000 0.926 300 F CB 1.503 40.561 39.000 0.097 0.000 1.154 300 F HN 0.644 nan 8.300 nan 0.000 0.453 301 E N 3.498 124.031 120.200 0.555 0.000 2.278 301 E HA 0.340 4.695 4.350 0.008 0.000 0.272 301 E C -1.261 175.591 176.600 0.419 0.000 0.890 301 E CA -1.003 55.665 56.400 0.447 0.000 0.770 301 E CB 1.855 31.776 29.700 0.369 0.000 1.212 301 E HN 0.747 nan 8.360 nan 0.000 0.415 302 R N 2.978 123.677 120.500 0.332 0.000 2.442 302 R HA 0.296 4.640 4.340 0.008 0.000 0.291 302 R C -0.292 176.036 176.300 0.046 0.000 1.069 302 R CA -0.171 55.976 56.100 0.078 0.000 1.022 302 R CB 0.626 30.928 30.300 0.004 0.000 0.976 302 R HN 0.390 nan 8.270 nan 0.000 0.443 303 V N 1.622 121.544 119.914 0.012 0.000 3.074 303 V HA 0.417 4.541 4.120 0.008 0.000 0.314 303 V C 0.898 177.002 176.094 0.017 0.000 1.117 303 V CA -0.640 61.675 62.300 0.024 0.000 1.014 303 V CB 1.945 33.786 31.823 0.029 0.000 1.057 303 V HN 0.944 nan 8.190 nan 0.000 0.438 304 K N 1.294 121.693 120.400 -0.001 0.000 2.097 304 K HA 0.234 4.559 4.320 0.008 0.000 0.205 304 K C 0.329 176.908 176.600 -0.035 0.000 1.050 304 K CA 1.751 58.036 56.287 -0.002 0.000 0.938 304 K CB 0.340 32.829 32.500 -0.018 0.000 0.718 304 K HN 0.743 nan 8.250 nan 0.000 0.442 305 V N 0.000 119.834 119.914 -0.133 0.000 2.409 305 V HA 0.000 4.125 4.120 0.008 0.000 0.244 305 V CA 0.000 62.054 62.300 -0.410 0.000 1.235 305 V CB 0.000 31.576 31.823 -0.412 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556