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 3m50_1_A DATA FIRST_RESID 9 DATA SEQUENCE EENVYMAKLA EQAERYEEMV EFMEKVSNSL XXEELTVEER NLLSVAYKNV DATA SEQUENCE IGARRASWRI ISSIEQKEEX XXXXXHVNSI REYRSKIENE LSKICDGILK DATA SEQUENCE LLDAKLIPSA ASGDSKVFYL KMKGDYHRYL AEFKTGAERK EAAESTLTAY DATA SEQUENCE KAAQDIATTE LAPTHPIRLG LALNFSVFYY EILNSPDRAC NLAKQAFDEA DATA SEQUENCE IAELDXXXXX XYKDSTLIMQ LLRDNLTLWT SD 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.611 176.600 0.018 0.000 1.382 9 E CA 0.000 56.407 56.400 0.012 0.000 0.976 9 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 10 E N 0.938 121.131 120.200 -0.011 0.000 2.058 10 E HA -0.149 4.204 4.350 0.005 0.000 0.194 10 E C 1.099 177.678 176.600 -0.034 0.000 0.997 10 E CA 1.524 57.908 56.400 -0.027 0.000 0.801 10 E CB -0.172 29.495 29.700 -0.055 0.000 0.746 10 E HN 0.177 nan 8.360 nan 0.000 0.450 11 N N -0.468 118.203 118.700 -0.049 0.000 2.396 11 N HA -0.095 4.648 4.740 0.005 0.000 0.180 11 N C 1.633 177.084 175.510 -0.099 0.000 1.028 11 N CA 0.282 53.265 53.050 -0.111 0.000 0.893 11 N CB 0.309 38.803 38.487 0.013 0.000 0.967 11 N HN -0.071 nan 8.380 nan 0.000 0.440 12 V N 0.206 120.112 119.914 -0.013 0.000 2.244 12 V HA -0.258 3.865 4.120 0.005 0.000 0.244 12 V C 1.738 177.819 176.094 -0.022 0.000 1.042 12 V CA 1.519 63.825 62.300 0.010 0.000 1.006 12 V CB -0.675 31.172 31.823 0.039 0.000 0.641 12 V HN 0.334 nan 8.190 nan 0.000 0.446 13 Y N -0.015 120.221 120.300 -0.107 0.000 2.069 13 Y HA -0.345 4.208 4.550 0.005 0.000 0.278 13 Y C 2.601 178.388 175.900 -0.187 0.000 1.175 13 Y CA 2.244 60.272 58.100 -0.119 0.000 1.134 13 Y CB -0.239 38.151 38.460 -0.116 0.000 0.965 13 Y HN 0.117 nan 8.280 nan 0.000 0.498 14 M N -0.294 119.177 119.600 -0.215 0.000 2.149 14 M HA -0.208 4.275 4.480 0.005 0.000 0.261 14 M C 2.445 178.477 176.300 -0.447 0.000 1.064 14 M CA 1.614 56.570 55.300 -0.574 0.000 1.102 14 M CB -1.891 29.920 32.600 -1.314 0.000 1.369 14 M HN 0.479 nan 8.290 nan 0.000 0.408 15 A N 0.706 123.383 122.820 -0.238 0.000 1.883 15 A HA -0.198 4.124 4.320 0.005 0.000 0.217 15 A C 2.221 179.783 177.584 -0.037 0.000 1.186 15 A CA 1.768 53.818 52.037 0.021 0.000 0.624 15 A CB -0.567 18.468 19.000 0.057 0.000 0.822 15 A HN 0.523 nan 8.150 nan 0.000 0.444 16 K N -0.206 120.107 120.400 -0.145 0.000 2.209 16 K HA -0.027 4.296 4.320 0.005 0.000 0.204 16 K C 1.826 178.308 176.600 -0.195 0.000 1.048 16 K CA 1.144 57.332 56.287 -0.165 0.000 0.940 16 K CB -0.411 31.954 32.500 -0.225 0.000 0.729 16 K HN 0.503 nan 8.250 nan 0.000 0.451 17 L N 0.725 121.796 121.223 -0.253 0.000 2.027 17 L HA -0.138 4.205 4.340 0.005 0.000 0.206 17 L C 2.713 179.524 176.870 -0.098 0.000 1.074 17 L CA 1.146 55.878 54.840 -0.180 0.000 0.745 17 L CB -0.763 41.203 42.059 -0.156 0.000 0.898 17 L HN 0.157 nan 8.230 nan 0.000 0.433 18 A N 0.287 123.090 122.820 -0.029 0.000 1.940 18 A HA -0.276 4.047 4.320 0.005 0.000 0.219 18 A C 2.260 179.716 177.584 -0.213 0.000 1.176 18 A CA 2.067 54.081 52.037 -0.039 0.000 0.631 18 A CB -0.545 18.520 19.000 0.108 0.000 0.814 18 A HN 0.574 nan 8.150 nan 0.000 0.446 19 E N -0.895 119.212 120.200 -0.155 0.000 2.046 19 E HA -0.217 4.136 4.350 0.005 0.000 0.190 19 E C 1.956 178.451 176.600 -0.174 0.000 0.982 19 E CA 1.108 57.399 56.400 -0.182 0.000 0.800 19 E CB -0.238 29.473 29.700 0.020 0.000 0.756 19 E HN 0.506 nan 8.360 nan 0.000 0.449 20 Q N 0.038 119.766 119.800 -0.119 0.000 2.170 20 Q HA -0.096 4.246 4.340 0.005 0.000 0.203 20 Q C 1.952 177.889 176.000 -0.105 0.000 0.976 20 Q CA 1.497 57.248 55.803 -0.088 0.000 0.858 20 Q CB -0.155 28.534 28.738 -0.083 0.000 0.907 20 Q HN 0.451 nan 8.270 nan 0.000 0.433 21 A N 0.343 123.074 122.820 -0.148 0.000 2.178 21 A HA -0.014 4.309 4.320 0.005 0.000 0.211 21 A C 0.290 177.754 177.584 -0.200 0.000 1.157 21 A CA 0.209 52.165 52.037 -0.135 0.000 0.780 21 A CB 0.155 19.091 19.000 -0.106 0.000 0.828 21 A HN 0.403 nan 8.150 nan 0.000 0.476 22 E N -0.985 118.983 120.200 -0.388 0.000 2.513 22 E HA -0.195 4.158 4.350 0.005 0.000 0.257 22 E C -0.610 175.672 176.600 -0.530 0.000 1.098 22 E CA 0.509 56.541 56.400 -0.613 0.000 0.752 22 E CB -1.618 28.008 29.700 -0.124 0.000 1.324 22 E HN 0.690 nan 8.360 nan 0.000 0.403 23 R N 0.511 120.705 120.500 -0.509 0.000 2.471 23 R HA 0.255 4.598 4.340 0.005 0.000 0.292 23 R C 0.386 176.507 176.300 -0.298 0.000 1.192 23 R CA -0.278 55.658 56.100 -0.274 0.000 1.257 23 R CB 0.271 30.481 30.300 -0.150 0.000 1.130 23 R HN 0.121 nan 8.270 nan 0.000 0.558 24 Y N 0.845 121.121 120.300 -0.040 0.000 2.286 24 Y HA -0.119 4.434 4.550 0.005 0.000 0.293 24 Y C 1.693 177.527 175.900 -0.110 0.000 1.124 24 Y CA 0.956 59.023 58.100 -0.056 0.000 1.178 24 Y CB 0.309 38.744 38.460 -0.042 0.000 1.010 24 Y HN 0.422 nan 8.280 nan 0.000 0.536 25 E N 0.468 120.677 120.200 0.015 0.000 2.110 25 E HA -0.183 4.170 4.350 0.005 0.000 0.193 25 E C 1.701 178.202 176.600 -0.165 0.000 0.988 25 E CA 1.575 57.925 56.400 -0.084 0.000 0.804 25 E CB -0.434 29.225 29.700 -0.068 0.000 0.745 25 E HN 0.538 nan 8.360 nan 0.000 0.458 26 E N 0.251 120.338 120.200 -0.188 0.000 2.106 26 E HA -0.100 4.253 4.350 0.005 0.000 0.192 26 E C 1.976 178.374 176.600 -0.338 0.000 0.984 26 E CA 0.870 57.057 56.400 -0.356 0.000 0.806 26 E CB -0.177 29.309 29.700 -0.356 0.000 0.750 26 E HN 0.241 nan 8.360 nan 0.000 0.458 27 M N 0.678 120.213 119.600 -0.108 0.000 2.149 27 M HA -0.192 4.291 4.480 0.005 0.000 0.261 27 M C 2.055 178.345 176.300 -0.017 0.000 1.064 27 M CA 1.236 56.561 55.300 0.041 0.000 1.102 27 M CB 0.070 32.732 32.600 0.105 0.000 1.369 27 M HN 0.022 nan 8.290 nan 0.000 0.408 28 V N 0.839 120.663 119.914 -0.149 0.000 2.223 28 V HA -0.304 3.819 4.120 0.005 0.000 0.244 28 V C 1.980 177.977 176.094 -0.162 0.000 1.045 28 V CA 2.339 64.474 62.300 -0.275 0.000 1.000 28 V CB -0.889 30.614 31.823 -0.532 0.000 0.635 28 V HN 0.528 nan 8.190 nan 0.000 0.445 29 E N -0.374 119.699 120.200 -0.211 0.000 2.086 29 E HA -0.298 4.055 4.350 0.005 0.000 0.205 29 E C 2.075 178.636 176.600 -0.065 0.000 1.027 29 E CA 2.219 58.504 56.400 -0.191 0.000 0.830 29 E CB -0.396 29.098 29.700 -0.343 0.000 0.751 29 E HN 0.645 nan 8.360 nan 0.000 0.456 30 F N -0.111 119.826 119.950 -0.022 0.000 2.126 30 F HA -0.219 4.311 4.527 0.004 0.000 0.299 30 F C 2.578 178.385 175.800 0.011 0.000 1.096 30 F CA 0.335 58.334 58.000 -0.002 0.000 1.255 30 F CB -0.067 38.930 39.000 -0.004 0.000 0.997 30 F HN 0.057 nan 8.300 nan 0.000 0.479 31 M N -0.347 119.371 119.600 0.197 0.000 2.236 31 M HA -0.117 4.366 4.480 0.005 0.000 0.266 31 M C 2.080 178.455 176.300 0.124 0.000 1.070 31 M CA 1.272 56.660 55.300 0.147 0.000 1.137 31 M CB -0.920 31.760 32.600 0.134 0.000 1.378 31 M HN 0.107 nan 8.290 nan 0.000 0.426 32 E N 0.818 121.079 120.200 0.102 0.000 2.033 32 E HA -0.220 4.133 4.350 0.005 0.000 0.199 32 E C 2.001 178.649 176.600 0.080 0.000 1.011 32 E CA 1.364 57.819 56.400 0.092 0.000 0.815 32 E CB -0.371 29.368 29.700 0.065 0.000 0.755 32 E HN 0.505 nan 8.360 nan 0.000 0.451 33 K N 0.489 120.943 120.400 0.091 0.000 2.074 33 K HA -0.142 4.181 4.320 0.005 0.000 0.209 33 K C 2.292 178.940 176.600 0.080 0.000 1.048 33 K CA 1.361 57.701 56.287 0.089 0.000 0.926 33 K CB -0.261 32.317 32.500 0.130 0.000 0.713 33 K HN -0.039 nan 8.250 nan 0.000 0.444 34 V N 0.779 120.750 119.914 0.096 0.000 2.324 34 V HA -0.285 3.838 4.120 0.005 0.000 0.250 34 V C 2.222 178.351 176.094 0.059 0.000 1.060 34 V CA 1.939 64.285 62.300 0.076 0.000 1.042 34 V CB -0.381 31.494 31.823 0.086 0.000 0.650 34 V HN 0.283 nan 8.190 nan 0.000 0.450 35 S N 0.116 115.851 115.700 0.060 0.000 2.377 35 S HA -0.130 4.343 4.470 0.005 0.000 0.223 35 S C 1.744 176.358 174.600 0.024 0.000 1.030 35 S CA 1.543 59.768 58.200 0.040 0.000 0.970 35 S CB -0.392 62.830 63.200 0.037 0.000 0.830 35 S HN 0.780 nan 8.310 nan 0.000 0.473 36 N N 2.060 120.775 118.700 0.026 0.000 2.018 36 N HA -0.117 4.626 4.740 0.005 0.000 0.196 36 N C 1.821 177.342 175.510 0.018 0.000 1.043 36 N CA 1.734 54.794 53.050 0.017 0.000 0.856 36 N CB -0.711 37.788 38.487 0.020 0.000 1.042 36 N HN 0.226 nan 8.380 nan 0.000 0.423 37 S N 1.098 116.814 115.700 0.026 0.000 2.393 37 S HA -0.198 4.275 4.470 0.005 0.000 0.235 37 S C 1.136 175.746 174.600 0.017 0.000 1.061 37 S CA 1.003 59.217 58.200 0.023 0.000 1.129 37 S CB -0.859 62.358 63.200 0.028 0.000 1.011 37 S HN 0.205 nan 8.310 nan 0.000 0.436 42 E N 1.432 121.645 120.200 0.022 0.000 2.001 42 E HA 0.324 4.677 4.350 0.005 0.000 0.279 42 E C -0.520 176.106 176.600 0.043 0.000 1.045 42 E CA -0.325 56.096 56.400 0.036 0.000 0.833 42 E CB 0.237 29.957 29.700 0.035 0.000 1.077 42 E HN 0.472 nan 8.360 nan 0.000 0.397 43 L N 4.287 125.545 121.223 0.058 0.000 2.615 43 L HA 0.006 4.349 4.340 0.005 0.000 0.284 43 L C 0.325 177.231 176.870 0.059 0.000 1.237 43 L CA 0.341 55.224 54.840 0.070 0.000 0.905 43 L CB 0.334 42.459 42.059 0.110 0.000 1.149 43 L HN 0.649 nan 8.230 nan 0.000 0.499 44 T N 1.205 115.779 114.554 0.034 0.000 2.849 44 T HA 0.212 4.565 4.350 0.005 0.000 0.284 44 T C 1.391 176.075 174.700 -0.027 0.000 1.004 44 T CA -0.434 61.670 62.100 0.006 0.000 1.021 44 T CB 1.393 70.265 68.868 0.007 0.000 1.013 44 T HN 0.426 nan 8.240 nan 0.000 0.527 45 V N 1.017 120.897 119.914 -0.055 0.000 2.282 45 V HA -0.187 3.936 4.120 0.005 0.000 0.249 45 V C 2.817 178.866 176.094 -0.074 0.000 1.057 45 V CA 2.443 64.680 62.300 -0.104 0.000 1.032 45 V CB -1.142 30.630 31.823 -0.086 0.000 0.645 45 V HN 1.063 nan 8.190 nan 0.000 0.447 46 E N -0.005 120.177 120.200 -0.029 0.000 2.051 46 E HA -0.267 4.086 4.350 0.005 0.000 0.192 46 E C 2.217 178.824 176.600 0.013 0.000 0.991 46 E CA 1.695 58.092 56.400 -0.006 0.000 0.799 46 E CB -0.053 29.651 29.700 0.007 0.000 0.748 46 E HN 0.749 nan 8.360 nan 0.000 0.449 47 E N 0.241 120.453 120.200 0.021 0.000 2.051 47 E HA -0.209 4.144 4.350 0.005 0.000 0.192 47 E C 2.250 178.893 176.600 0.073 0.000 0.991 47 E CA 0.982 57.413 56.400 0.052 0.000 0.799 47 E CB -0.190 29.544 29.700 0.057 0.000 0.748 47 E HN 0.126 nan 8.360 nan 0.000 0.449 48 R N 1.150 121.672 120.500 0.036 0.000 2.081 48 R HA -0.157 4.186 4.340 0.005 0.000 0.235 48 R C 1.606 177.950 176.300 0.073 0.000 1.131 48 R CA 1.526 57.659 56.100 0.055 0.000 0.960 48 R CB -0.243 29.965 30.300 -0.152 0.000 0.856 48 R HN 0.137 nan 8.270 nan 0.000 0.436 49 N N 1.170 119.867 118.700 -0.005 0.000 2.084 49 N HA -0.154 4.589 4.740 0.005 0.000 0.190 49 N C 2.034 177.629 175.510 0.142 0.000 1.030 49 N CA 1.347 54.450 53.050 0.089 0.000 0.849 49 N CB -0.441 38.068 38.487 0.036 0.000 1.012 49 N HN 0.226 nan 8.380 nan 0.000 0.423 50 L N 0.474 121.764 121.223 0.111 0.000 1.989 50 L HA -0.188 4.155 4.340 0.005 0.000 0.211 50 L C 2.359 179.331 176.870 0.169 0.000 1.071 50 L CA 0.878 55.794 54.840 0.126 0.000 0.749 50 L CB -0.642 41.476 42.059 0.098 0.000 0.890 50 L HN 0.167 nan 8.230 nan 0.000 0.431 51 L N -0.633 120.704 121.223 0.189 0.000 2.013 51 L HA -0.245 4.098 4.340 0.005 0.000 0.212 51 L C 2.699 179.755 176.870 0.310 0.000 1.073 51 L CA 2.362 57.346 54.840 0.239 0.000 0.753 51 L CB -0.835 41.379 42.059 0.258 0.000 0.890 51 L HN 0.290 nan 8.230 nan 0.000 0.432 52 S N -1.215 114.683 115.700 0.329 0.000 2.368 52 S HA -0.143 4.330 4.470 0.005 0.000 0.224 52 S C 1.973 176.744 174.600 0.284 0.000 1.029 52 S CA 1.447 59.863 58.200 0.360 0.000 0.988 52 S CB -0.664 62.799 63.200 0.439 0.000 0.838 52 S HN 0.331 nan 8.310 nan 0.000 0.462 53 V N 2.466 122.509 119.914 0.215 0.000 2.287 53 V HA -0.177 3.946 4.120 0.005 0.000 0.248 53 V C 3.050 179.203 176.094 0.098 0.000 1.053 53 V CA 1.894 64.276 62.300 0.136 0.000 1.027 53 V CB -1.553 30.347 31.823 0.129 0.000 0.646 53 V HN 0.667 nan 8.190 nan 0.000 0.447 54 A N -1.210 121.698 122.820 0.147 0.000 1.883 54 A HA -0.263 4.060 4.320 0.005 0.000 0.217 54 A C 2.090 179.682 177.584 0.013 0.000 1.186 54 A CA 2.181 54.281 52.037 0.105 0.000 0.624 54 A CB -0.796 18.242 19.000 0.063 0.000 0.822 54 A HN 0.569 nan 8.150 nan 0.000 0.444 55 Y N -0.126 120.221 120.300 0.078 0.000 2.263 55 Y HA -0.126 4.427 4.550 0.006 0.000 0.292 55 Y C 2.417 178.394 175.900 0.128 0.000 1.130 55 Y CA 1.772 59.911 58.100 0.065 0.000 1.179 55 Y CB -0.197 38.251 38.460 -0.020 0.000 0.998 55 Y HN 0.398 nan 8.280 nan 0.000 0.532 56 K N 0.374 120.947 120.400 0.289 0.000 2.020 56 K HA -0.235 4.088 4.320 0.005 0.000 0.212 56 K C 1.791 178.378 176.600 -0.022 0.000 1.050 56 K CA 2.007 58.380 56.287 0.144 0.000 0.929 56 K CB -0.265 32.289 32.500 0.090 0.000 0.714 56 K HN 0.302 nan 8.250 nan 0.000 0.443 57 N N 0.216 118.829 118.700 -0.146 0.000 2.142 57 N HA -0.139 4.604 4.740 0.005 0.000 0.186 57 N C 1.918 177.325 175.510 -0.171 0.000 1.023 57 N CA 1.577 54.432 53.050 -0.324 0.000 0.852 57 N CB -0.098 37.831 38.487 -0.929 0.000 0.998 57 N HN 0.057 nan 8.380 nan 0.000 0.424 58 V N 1.663 121.530 119.914 -0.078 0.000 2.261 58 V HA -0.190 3.933 4.120 0.005 0.000 0.246 58 V C 2.357 178.447 176.094 -0.007 0.000 1.047 58 V CA 1.174 63.461 62.300 -0.022 0.000 1.015 58 V CB -0.386 31.414 31.823 -0.038 0.000 0.642 58 V HN 0.170 nan 8.190 nan 0.000 0.446 59 I N 1.188 121.784 120.570 0.043 0.000 2.315 59 I HA -0.095 4.078 4.170 0.005 0.000 0.248 59 I C 2.326 178.370 176.117 -0.122 0.000 1.117 59 I CA 1.664 62.962 61.300 -0.003 0.000 1.404 59 I CB -0.897 37.132 38.000 0.049 0.000 1.071 59 I HN 0.236 nan 8.210 nan 0.000 0.419 60 G N -0.014 108.709 108.800 -0.129 0.000 2.476 60 G HA2 -0.314 3.649 3.960 0.005 0.000 0.218 60 G HA3 -0.314 3.649 3.960 0.005 0.000 0.218 60 G C 1.756 176.605 174.900 -0.085 0.000 1.164 60 G CA 0.901 45.919 45.100 -0.137 0.000 0.768 60 G HN 0.585 nan 8.290 nan 0.000 0.560 61 A N 1.011 123.792 122.820 -0.065 0.000 1.877 61 A HA -0.047 4.276 4.320 0.005 0.000 0.216 61 A C 2.535 180.105 177.584 -0.024 0.000 1.186 61 A CA 1.845 53.863 52.037 -0.032 0.000 0.620 61 A CB -0.334 18.658 19.000 -0.014 0.000 0.822 61 A HN 0.271 nan 8.150 nan 0.000 0.443 62 R N 0.075 120.552 120.500 -0.040 0.000 2.083 62 R HA -0.114 4.229 4.340 0.005 0.000 0.237 62 R C 2.077 178.373 176.300 -0.007 0.000 1.137 62 R CA 1.540 57.616 56.100 -0.041 0.000 0.951 62 R CB -0.885 29.368 30.300 -0.078 0.000 0.851 62 R HN 0.586 nan 8.270 nan 0.000 0.434 63 R N 0.659 121.131 120.500 -0.048 0.000 2.105 63 R HA -0.025 4.318 4.340 0.005 0.000 0.239 63 R C 2.292 178.662 176.300 0.118 0.000 1.135 63 R CA 1.363 57.466 56.100 0.004 0.000 0.967 63 R CB -0.448 29.795 30.300 -0.095 0.000 0.861 63 R HN 0.270 nan 8.270 nan 0.000 0.442 64 A N 0.978 123.833 122.820 0.057 0.000 1.898 64 A HA -0.127 4.196 4.320 0.005 0.000 0.216 64 A C 2.241 179.879 177.584 0.089 0.000 1.181 64 A CA 1.714 53.794 52.037 0.070 0.000 0.620 64 A CB -0.289 18.731 19.000 0.032 0.000 0.819 64 A HN 0.302 nan 8.150 nan 0.000 0.442 65 S N -1.672 114.071 115.700 0.072 0.000 2.387 65 S HA -0.168 4.305 4.470 0.005 0.000 0.226 65 S C 1.573 176.213 174.600 0.067 0.000 1.026 65 S CA 0.997 59.225 58.200 0.047 0.000 0.972 65 S CB -0.630 62.574 63.200 0.007 0.000 0.814 65 S HN 0.782 nan 8.310 nan 0.000 0.477 66 W N 2.993 124.248 121.300 -0.075 0.000 2.335 66 W HA -0.111 4.552 4.660 0.006 0.000 0.311 66 W C 2.327 178.837 176.519 -0.014 0.000 1.213 66 W CA 1.330 58.634 57.345 -0.068 0.000 1.274 66 W CB -0.150 29.253 29.460 -0.095 0.000 1.148 66 W HN 0.108 nan 8.180 nan 0.000 0.498 67 R N -0.252 120.437 120.500 0.315 0.000 2.120 67 R HA -0.136 4.207 4.340 0.005 0.000 0.234 67 R C 2.090 178.355 176.300 -0.057 0.000 1.123 67 R CA 1.722 57.897 56.100 0.126 0.000 0.975 67 R CB -0.609 29.829 30.300 0.231 0.000 0.866 67 R HN 0.318 nan 8.270 nan 0.000 0.446 68 I N 0.227 120.781 120.570 -0.027 0.000 2.617 68 I HA -0.166 4.007 4.170 0.005 0.000 0.256 68 I C 1.794 177.864 176.117 -0.078 0.000 1.167 68 I CA 0.686 61.966 61.300 -0.033 0.000 1.469 68 I CB 0.006 38.007 38.000 0.000 0.000 1.098 68 I HN 0.133 nan 8.210 nan 0.000 0.436 69 I N 0.133 120.625 120.570 -0.128 0.000 2.480 69 I HA -0.117 4.056 4.170 0.005 0.000 0.251 69 I C 2.572 178.546 176.117 -0.238 0.000 1.124 69 I CA 1.141 62.359 61.300 -0.137 0.000 1.444 69 I CB -0.815 37.111 38.000 -0.122 0.000 1.098 69 I HN 0.077 nan 8.210 nan 0.000 0.428 70 S N 0.732 116.168 115.700 -0.440 0.000 2.382 70 S HA -0.177 4.296 4.470 0.005 0.000 0.228 70 S C 2.200 176.653 174.600 -0.244 0.000 1.027 70 S CA 1.725 59.640 58.200 -0.475 0.000 0.991 70 S CB -0.275 62.414 63.200 -0.852 0.000 0.823 70 S HN 0.560 nan 8.310 nan 0.000 0.469 71 S N 1.605 117.196 115.700 -0.182 0.000 2.368 71 S HA -0.057 4.416 4.470 0.005 0.000 0.225 71 S C 1.804 176.362 174.600 -0.071 0.000 1.030 71 S CA 0.958 59.102 58.200 -0.093 0.000 0.999 71 S CB -0.516 62.650 63.200 -0.057 0.000 0.844 71 S HN 0.482 nan 8.310 nan 0.000 0.459 72 I N 1.347 121.871 120.570 -0.076 0.000 2.286 72 I HA -0.128 4.045 4.170 0.005 0.000 0.248 72 I C 2.827 178.912 176.117 -0.053 0.000 1.115 72 I CA 1.658 62.924 61.300 -0.058 0.000 1.392 72 I CB -0.376 37.591 38.000 -0.055 0.000 1.065 72 I HN 0.459 nan 8.210 nan 0.000 0.418 73 E N 0.519 120.677 120.200 -0.069 0.000 2.077 73 E HA -0.307 4.045 4.350 0.005 0.000 0.193 73 E C 2.210 178.790 176.600 -0.034 0.000 0.989 73 E CA 1.283 57.654 56.400 -0.050 0.000 0.800 73 E CB 0.022 29.675 29.700 -0.078 0.000 0.746 73 E HN 0.457 nan 8.360 nan 0.000 0.452 74 Q N 0.088 119.861 119.800 -0.045 0.000 2.084 74 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 74 Q C 2.317 178.310 176.000 -0.012 0.000 0.978 74 Q CA 2.504 58.292 55.803 -0.025 0.000 0.844 74 Q CB -0.101 28.620 28.738 -0.029 0.000 0.898 74 Q HN 0.162 nan 8.270 nan 0.000 0.426 75 K N 0.465 120.856 120.400 -0.016 0.000 2.097 75 K HA -0.195 4.128 4.320 0.005 0.000 0.206 75 K C 1.702 178.304 176.600 0.003 0.000 1.049 75 K CA 1.684 57.968 56.287 -0.007 0.000 0.933 75 K CB -0.716 31.777 32.500 -0.011 0.000 0.717 75 K HN 0.257 nan 8.250 nan 0.000 0.442 76 E N 1.098 121.301 120.200 0.004 0.000 2.077 76 E HA -0.067 4.286 4.350 0.005 0.000 0.193 76 E C 0.724 177.342 176.600 0.030 0.000 0.989 76 E CA 0.835 57.251 56.400 0.026 0.000 0.800 76 E CB -0.001 29.723 29.700 0.039 0.000 0.746 76 E HN 0.806 nan 8.360 nan 0.000 0.452 85 V N 3.479 123.475 119.914 0.137 0.000 2.363 85 V HA -0.366 3.757 4.120 0.005 0.000 0.254 85 V C 1.827 177.954 176.094 0.056 0.000 1.074 85 V CA 2.512 64.854 62.300 0.069 0.000 1.069 85 V CB -0.517 31.333 31.823 0.045 0.000 0.659 85 V HN 0.560 nan 8.190 nan 0.000 0.455 86 N N -0.651 118.082 118.700 0.056 0.000 2.415 86 N HA -0.051 4.692 4.740 0.005 0.000 0.176 86 N C 1.758 177.302 175.510 0.056 0.000 1.042 86 N CA 1.161 54.240 53.050 0.049 0.000 0.902 86 N CB -0.266 38.244 38.487 0.038 0.000 0.986 86 N HN 0.462 nan 8.380 nan 0.000 0.447 87 S N 2.448 118.184 115.700 0.061 0.000 2.363 87 S HA -0.029 4.444 4.470 0.005 0.000 0.218 87 S C 2.143 176.780 174.600 0.063 0.000 1.035 87 S CA 0.942 59.171 58.200 0.049 0.000 1.043 87 S CB -0.485 62.736 63.200 0.036 0.000 0.986 87 S HN 0.230 nan 8.310 nan 0.000 0.423 88 I N 1.616 122.216 120.570 0.050 0.000 2.181 88 I HA -0.322 3.851 4.170 0.005 0.000 0.247 88 I C 2.749 178.920 176.117 0.090 0.000 1.081 88 I CA 1.828 63.166 61.300 0.064 0.000 1.340 88 I CB -0.420 37.593 38.000 0.021 0.000 1.036 88 I HN 0.255 nan 8.210 nan 0.000 0.417 89 R N 0.895 121.434 120.500 0.066 0.000 2.090 89 R HA -0.140 4.203 4.340 0.005 0.000 0.228 89 R C 2.247 178.598 176.300 0.085 0.000 1.110 89 R CA 1.146 57.283 56.100 0.062 0.000 0.973 89 R CB -0.087 30.244 30.300 0.052 0.000 0.869 89 R HN 0.295 nan 8.270 nan 0.000 0.440 90 E N -0.287 119.970 120.200 0.097 0.000 2.051 90 E HA -0.221 4.132 4.350 0.005 0.000 0.192 90 E C 1.637 178.331 176.600 0.157 0.000 0.991 90 E CA 1.139 57.604 56.400 0.108 0.000 0.799 90 E CB -0.308 29.450 29.700 0.097 0.000 0.748 90 E HN 0.346 nan 8.360 nan 0.000 0.449 91 Y N 1.767 122.071 120.300 0.007 0.000 2.097 91 Y HA -0.222 4.331 4.550 0.005 0.000 0.282 91 Y C 2.511 178.415 175.900 0.007 0.000 1.152 91 Y CA 1.816 59.916 58.100 0.001 0.000 1.136 91 Y CB -0.385 38.066 38.460 -0.015 0.000 0.975 91 Y HN -0.079 nan 8.280 nan 0.000 0.498 92 R N -0.033 120.484 120.500 0.027 0.000 2.117 92 R HA -0.220 4.123 4.340 0.005 0.000 0.243 92 R C 2.671 178.984 176.300 0.022 0.000 1.143 92 R CA 1.746 57.822 56.100 -0.040 0.000 0.968 92 R CB -0.478 29.793 30.300 -0.048 0.000 0.863 92 R HN 0.563 nan 8.270 nan 0.000 0.444 93 S N 0.514 116.245 115.700 0.051 0.000 2.359 93 S HA -0.268 4.205 4.470 0.005 0.000 0.223 93 S C 1.980 176.586 174.600 0.010 0.000 1.039 93 S CA 1.736 59.972 58.200 0.061 0.000 1.042 93 S CB -0.375 62.867 63.200 0.070 0.000 0.915 93 S HN 0.402 nan 8.310 nan 0.000 0.439 94 K N 0.791 121.179 120.400 -0.021 0.000 2.057 94 K HA -0.016 4.307 4.320 0.005 0.000 0.207 94 K C 2.211 178.742 176.600 -0.115 0.000 1.049 94 K CA 1.723 57.979 56.287 -0.051 0.000 0.931 94 K CB -0.402 32.075 32.500 -0.039 0.000 0.714 94 K HN 0.580 nan 8.250 nan 0.000 0.440 95 I N 1.245 121.702 120.570 -0.188 0.000 2.361 95 I HA -0.235 3.938 4.170 0.005 0.000 0.251 95 I C 2.032 178.037 176.117 -0.187 0.000 1.133 95 I CA 1.219 62.412 61.300 -0.178 0.000 1.413 95 I CB -0.225 37.678 38.000 -0.162 0.000 1.073 95 I HN 0.228 nan 8.210 nan 0.000 0.424 96 E N 0.746 120.851 120.200 -0.158 0.000 2.110 96 E HA -0.252 4.101 4.350 0.005 0.000 0.193 96 E C 1.761 178.175 176.600 -0.310 0.000 0.988 96 E CA 1.431 57.588 56.400 -0.405 0.000 0.804 96 E CB -0.337 29.282 29.700 -0.134 0.000 0.745 96 E HN 0.465 nan 8.360 nan 0.000 0.458 97 N N 1.249 119.891 118.700 -0.097 0.000 2.223 97 N HA -0.180 4.563 4.740 0.005 0.000 0.185 97 N C 1.564 177.049 175.510 -0.041 0.000 1.016 97 N CA 1.133 54.169 53.050 -0.024 0.000 0.863 97 N CB 0.109 38.599 38.487 0.005 0.000 0.983 97 N HN 0.152 nan 8.380 nan 0.000 0.429 98 E N -0.234 119.916 120.200 -0.084 0.000 2.077 98 E HA -0.139 4.214 4.350 0.005 0.000 0.193 98 E C 1.924 178.488 176.600 -0.060 0.000 0.989 98 E CA 0.917 57.279 56.400 -0.064 0.000 0.800 98 E CB -0.107 29.547 29.700 -0.077 0.000 0.746 98 E HN 0.381 nan 8.360 nan 0.000 0.452 99 L N 0.674 121.803 121.223 -0.158 0.000 2.013 99 L HA -0.258 4.085 4.340 0.005 0.000 0.212 99 L C 2.481 179.401 176.870 0.084 0.000 1.073 99 L CA 1.273 56.033 54.840 -0.132 0.000 0.753 99 L CB -0.332 41.405 42.059 -0.537 0.000 0.890 99 L HN 0.054 nan 8.230 nan 0.000 0.432 100 S N -0.984 114.798 115.700 0.137 0.000 2.402 100 S HA -0.130 4.343 4.470 0.005 0.000 0.229 100 S C 1.968 176.632 174.600 0.107 0.000 1.021 100 S CA 0.869 59.195 58.200 0.210 0.000 0.974 100 S CB -0.104 63.222 63.200 0.210 0.000 0.800 100 S HN 0.284 nan 8.310 nan 0.000 0.484 101 K N 0.955 121.396 120.400 0.069 0.000 2.025 101 K HA 0.051 4.374 4.320 0.005 0.000 0.207 101 K C 2.000 178.638 176.600 0.063 0.000 1.049 101 K CA 0.997 57.314 56.287 0.050 0.000 0.933 101 K CB -0.430 32.088 32.500 0.030 0.000 0.714 101 K HN 0.323 nan 8.250 nan 0.000 0.438 102 I N 0.813 121.434 120.570 0.084 0.000 2.179 102 I HA -0.330 3.843 4.170 0.005 0.000 0.242 102 I C 2.598 178.762 176.117 0.079 0.000 1.088 102 I CA 1.059 62.449 61.300 0.149 0.000 1.357 102 I CB -0.541 37.573 38.000 0.191 0.000 1.051 102 I HN 0.102 nan 8.210 nan 0.000 0.409 103 C N 0.424 119.778 119.300 0.090 0.000 2.413 103 C HA -0.181 4.282 4.460 0.005 0.000 0.276 103 C C 2.489 177.419 174.990 -0.100 0.000 1.248 103 C CA 0.665 59.699 59.018 0.027 0.000 1.742 103 C CB -1.117 26.709 27.740 0.143 0.000 2.017 103 C HN 0.514 nan 8.230 nan 0.000 0.481 104 D N 0.704 121.088 120.400 -0.027 0.000 2.137 104 D HA -0.080 4.563 4.640 0.005 0.000 0.189 104 D C 2.302 178.558 176.300 -0.073 0.000 0.998 104 D CA 2.001 55.975 54.000 -0.043 0.000 0.839 104 D CB -1.072 39.731 40.800 0.004 0.000 0.962 104 D HN 0.496 nan 8.370 nan 0.000 0.446 105 G N 0.886 109.671 108.800 -0.025 0.000 2.681 105 G HA2 -0.323 3.640 3.960 0.005 0.000 0.220 105 G HA3 -0.323 3.640 3.960 0.005 0.000 0.220 105 G C 1.654 176.473 174.900 -0.135 0.000 1.210 105 G CA 1.320 46.422 45.100 0.003 0.000 0.783 105 G HN 0.366 nan 8.290 nan 0.000 0.609 106 I N 0.710 121.013 120.570 -0.445 0.000 2.546 106 I HA 0.055 4.228 4.170 0.005 0.000 0.255 106 I C 2.537 178.373 176.117 -0.468 0.000 1.163 106 I CA 0.691 61.523 61.300 -0.781 0.000 1.457 106 I CB -0.184 36.715 38.000 -1.835 0.000 1.092 106 I HN 0.226 nan 8.210 nan 0.000 0.434 107 L N 0.181 121.181 121.223 -0.372 0.000 1.955 107 L HA -0.269 4.073 4.340 0.005 0.000 0.213 107 L C 2.570 179.339 176.870 -0.170 0.000 1.072 107 L CA 1.784 56.467 54.840 -0.261 0.000 0.755 107 L CB -0.852 41.048 42.059 -0.266 0.000 0.888 107 L HN 0.085 nan 8.230 nan 0.000 0.432 108 K N 0.095 120.418 120.400 -0.129 0.000 2.077 108 K HA -0.243 4.080 4.320 0.005 0.000 0.213 108 K C 1.979 178.522 176.600 -0.094 0.000 1.051 108 K CA 1.534 57.770 56.287 -0.085 0.000 0.929 108 K CB -0.634 31.831 32.500 -0.059 0.000 0.715 108 K HN 0.193 nan 8.250 nan 0.000 0.451 109 L N 0.405 121.560 121.223 -0.114 0.000 2.131 109 L HA -0.179 4.164 4.340 0.005 0.000 0.210 109 L C 1.696 178.486 176.870 -0.134 0.000 1.092 109 L CA 1.042 55.820 54.840 -0.103 0.000 0.759 109 L CB -0.141 41.861 42.059 -0.095 0.000 0.903 109 L HN 0.206 nan 8.230 nan 0.000 0.435 110 L N -0.046 121.083 121.223 -0.157 0.000 2.046 110 L HA -0.229 4.114 4.340 0.005 0.000 0.208 110 L C 2.348 179.138 176.870 -0.133 0.000 1.077 110 L CA 1.678 56.418 54.840 -0.166 0.000 0.747 110 L CB -1.256 40.725 42.059 -0.131 0.000 0.896 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 D N -0.513 119.832 120.400 -0.093 0.000 2.078 111 D HA -0.153 4.490 4.640 0.005 0.000 0.193 111 D C 2.116 178.373 176.300 -0.071 0.000 0.990 111 D CA 1.611 55.571 54.000 -0.068 0.000 0.827 111 D CB -0.002 40.769 40.800 -0.049 0.000 0.975 111 D HN 0.283 nan 8.370 nan 0.000 0.451 112 A N 1.429 124.208 122.820 -0.068 0.000 1.841 112 A HA -0.202 4.121 4.320 0.005 0.000 0.216 112 A C 2.026 179.570 177.584 -0.066 0.000 1.199 112 A CA 2.012 54.015 52.037 -0.056 0.000 0.621 112 A CB -0.173 18.799 19.000 -0.047 0.000 0.835 112 A HN 0.135 nan 8.150 nan 0.000 0.445 113 K N -1.416 118.930 120.400 -0.089 0.000 2.367 113 K HA 0.343 4.666 4.320 0.005 0.000 0.198 113 K C 1.993 178.502 176.600 -0.151 0.000 1.132 113 K CA 0.176 56.408 56.287 -0.092 0.000 0.941 113 K CB -0.231 32.225 32.500 -0.073 0.000 1.052 113 K HN 0.416 nan 8.250 nan 0.000 0.507 114 L N 1.017 122.098 121.223 -0.237 0.000 1.982 114 L HA -0.056 4.287 4.340 0.005 0.000 0.206 114 L C 2.521 179.132 176.870 -0.432 0.000 1.078 114 L CA 1.128 55.681 54.840 -0.479 0.000 0.749 114 L CB -0.491 41.140 42.059 -0.714 0.000 0.894 114 L HN -0.016 nan 8.230 nan 0.000 0.436 115 I N -0.111 120.285 120.570 -0.289 0.000 2.099 115 I HA -0.218 3.955 4.170 0.005 0.000 0.239 115 I C -0.402 175.690 176.117 -0.041 0.000 1.066 115 I CA 1.572 62.814 61.300 -0.098 0.000 1.324 115 I CB -1.382 36.593 38.000 -0.040 0.000 1.037 115 I HN 0.167 nan 8.210 nan 0.000 0.401 116 P HA -0.200 nan 4.420 nan 0.000 0.219 116 P C 1.327 178.620 177.300 -0.012 0.000 1.151 116 P CA 1.720 64.803 63.100 -0.027 0.000 0.850 116 P CB -0.056 31.622 31.700 -0.036 0.000 0.784 117 S N -1.976 113.713 115.700 -0.020 0.000 2.556 117 S HA 0.290 4.763 4.470 0.005 0.000 0.216 117 S C 0.896 175.520 174.600 0.040 0.000 0.970 117 S CA -0.124 58.078 58.200 0.003 0.000 0.912 117 S CB -0.229 62.965 63.200 -0.009 0.000 0.790 117 S HN 0.168 nan 8.310 nan 0.000 0.504 118 A N 1.480 124.342 122.820 0.070 0.000 2.561 118 A HA 0.491 4.814 4.320 0.005 0.000 0.251 118 A C 1.221 178.854 177.584 0.082 0.000 1.062 118 A CA 0.454 52.571 52.037 0.134 0.000 0.761 118 A CB -0.029 19.092 19.000 0.203 0.000 0.986 118 A HN 0.438 nan 8.150 nan 0.000 0.510 119 A N 2.501 125.364 122.820 0.072 0.000 2.267 119 A HA 0.470 4.793 4.320 0.005 0.000 0.213 119 A C 1.096 178.701 177.584 0.036 0.000 1.192 119 A CA 0.909 52.972 52.037 0.044 0.000 0.851 119 A CB -0.224 18.797 19.000 0.034 0.000 0.881 119 A HN 1.717 nan 8.150 nan 0.000 0.494 120 S N -3.309 112.415 115.700 0.040 0.000 2.651 120 S HA 0.584 5.057 4.470 0.005 0.000 0.279 120 S C 1.134 175.744 174.600 0.017 0.000 1.148 120 S CA 0.069 58.282 58.200 0.022 0.000 0.837 120 S CB 0.918 64.125 63.200 0.012 0.000 1.138 120 S HN 0.604 nan 8.310 nan 0.000 0.478 121 G N 1.333 110.132 108.800 -0.002 0.000 2.628 121 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 121 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 121 G C 0.736 175.619 174.900 -0.028 0.000 1.240 121 G CA 1.637 46.726 45.100 -0.018 0.000 0.792 121 G HN 0.843 nan 8.290 nan 0.000 0.593 122 D N 1.166 121.534 120.400 -0.053 0.000 2.116 122 D HA -0.159 4.484 4.640 0.005 0.000 0.193 122 D C 2.889 179.183 176.300 -0.009 0.000 0.998 122 D CA 1.838 55.803 54.000 -0.058 0.000 0.836 122 D CB -0.942 39.835 40.800 -0.038 0.000 0.951 122 D HN 0.458 nan 8.370 nan 0.000 0.449 123 S N 0.860 116.546 115.700 -0.024 0.000 2.356 123 S HA -0.164 4.309 4.470 0.005 0.000 0.223 123 S C 1.832 176.462 174.600 0.051 0.000 1.032 123 S CA 1.022 59.190 58.200 -0.055 0.000 1.005 123 S CB -0.381 62.833 63.200 0.024 0.000 0.867 123 S HN 0.180 nan 8.310 nan 0.000 0.449 124 K N 0.998 121.461 120.400 0.104 0.000 2.057 124 K HA 0.027 4.350 4.320 0.005 0.000 0.207 124 K C 2.119 178.784 176.600 0.107 0.000 1.049 124 K CA 1.275 57.647 56.287 0.141 0.000 0.931 124 K CB -0.557 31.997 32.500 0.089 0.000 0.714 124 K HN 0.222 nan 8.250 nan 0.000 0.440 125 V N 0.848 120.798 119.914 0.059 0.000 2.358 125 V HA -0.225 3.898 4.120 0.005 0.000 0.246 125 V C 1.887 178.009 176.094 0.048 0.000 1.047 125 V CA 1.554 63.877 62.300 0.039 0.000 1.035 125 V CB -0.510 31.318 31.823 0.007 0.000 0.658 125 V HN 0.211 nan 8.190 nan 0.000 0.452 126 F N 0.351 120.234 119.950 -0.112 0.000 2.046 126 F HA -0.257 4.272 4.527 0.003 0.000 0.297 126 F C 2.350 178.071 175.800 -0.130 0.000 1.123 126 F CA 2.024 59.918 58.000 -0.175 0.000 1.199 126 F CB -0.469 38.310 39.000 -0.368 0.000 0.972 126 F HN 0.143 nan 8.300 nan 0.000 0.474 127 Y N -0.165 120.295 120.300 0.267 0.000 2.145 127 Y HA -0.228 4.323 4.550 0.002 0.000 0.286 127 Y C 2.386 178.290 175.900 0.008 0.000 1.145 127 Y CA 0.915 59.093 58.100 0.129 0.000 1.148 127 Y CB -1.254 37.291 38.460 0.141 0.000 0.981 127 Y HN 0.048 nan 8.280 nan 0.000 0.507 128 L N 0.639 121.955 121.223 0.154 0.000 2.079 128 L HA -0.238 4.105 4.340 0.005 0.000 0.210 128 L C 2.352 179.218 176.870 -0.007 0.000 1.081 128 L CA 1.739 56.607 54.840 0.047 0.000 0.752 128 L CB -1.283 40.792 42.059 0.027 0.000 0.896 128 L HN 0.279 nan 8.230 nan 0.000 0.433 129 K N -0.827 119.567 120.400 -0.010 0.000 2.026 129 K HA -0.186 4.137 4.320 0.005 0.000 0.208 129 K C 2.188 178.763 176.600 -0.041 0.000 1.048 129 K CA 1.356 57.644 56.287 0.002 0.000 0.929 129 K CB -0.067 32.381 32.500 -0.088 0.000 0.713 129 K HN 0.166 nan 8.250 nan 0.000 0.439 130 M N 0.915 120.461 119.600 -0.090 0.000 2.082 130 M HA -0.238 4.245 4.480 0.005 0.000 0.258 130 M C 2.392 178.716 176.300 0.040 0.000 1.069 130 M CA 1.855 57.160 55.300 0.009 0.000 1.102 130 M CB -0.289 32.377 32.600 0.111 0.000 1.336 130 M HN 0.162 nan 8.290 nan 0.000 0.404 131 K N 0.006 120.401 120.400 -0.008 0.000 2.020 131 K HA -0.176 4.147 4.320 0.005 0.000 0.212 131 K C 1.919 178.411 176.600 -0.181 0.000 1.050 131 K CA 1.824 58.071 56.287 -0.067 0.000 0.929 131 K CB -0.504 31.976 32.500 -0.034 0.000 0.714 131 K HN 0.419 nan 8.250 nan 0.000 0.443 132 G N 1.233 109.817 108.800 -0.359 0.000 2.491 132 G HA2 -0.302 3.661 3.960 0.005 0.000 0.218 132 G HA3 -0.302 3.661 3.960 0.005 0.000 0.218 132 G C 1.118 175.551 174.900 -0.778 0.000 1.180 132 G CA 1.343 45.881 45.100 -0.937 0.000 0.774 132 G HN 0.385 nan 8.290 nan 0.000 0.562 133 D N -0.055 120.077 120.400 -0.446 0.000 2.123 133 D HA -0.110 4.533 4.640 0.005 0.000 0.196 133 D C 2.204 177.839 176.300 -1.108 0.000 0.992 133 D CA 1.033 54.640 54.000 -0.655 0.000 0.833 133 D CB -0.278 40.196 40.800 -0.542 0.000 0.954 133 D HN 0.468 nan 8.370 nan 0.000 0.455 134 Y N 0.588 120.580 120.300 -0.514 0.000 2.263 134 Y HA -0.110 4.442 4.550 0.004 0.000 0.292 134 Y C 2.628 178.262 175.900 -0.443 0.000 1.130 134 Y CA 0.912 58.761 58.100 -0.419 0.000 1.179 134 Y CB -0.405 37.911 38.460 -0.240 0.000 0.998 134 Y HN 0.182 nan 8.280 nan 0.000 0.532 135 H N -0.233 118.678 119.070 -0.265 0.000 2.421 135 H HA -0.130 4.429 4.556 0.004 0.000 0.298 135 H C 2.332 177.466 175.328 -0.323 0.000 1.087 135 H CA 1.551 57.437 56.048 -0.269 0.000 1.330 135 H CB -0.159 29.410 29.762 -0.321 0.000 1.388 135 H HN 0.304 nan 8.280 nan 0.000 0.526 136 R N 0.658 120.932 120.500 -0.375 0.000 2.083 136 R HA -0.172 4.171 4.340 0.005 0.000 0.237 136 R C 2.013 178.151 176.300 -0.269 0.000 1.137 136 R CA 1.608 57.511 56.100 -0.328 0.000 0.951 136 R CB -0.306 29.792 30.300 -0.336 0.000 0.851 136 R HN 0.331 nan 8.270 nan 0.000 0.434 137 Y N 0.520 120.770 120.300 -0.083 0.000 2.224 137 Y HA -0.191 4.363 4.550 0.006 0.000 0.289 137 Y C 2.278 178.181 175.900 0.006 0.000 1.146 137 Y CA 0.752 58.836 58.100 -0.028 0.000 1.182 137 Y CB -0.350 38.103 38.460 -0.012 0.000 0.983 137 Y HN 0.026 nan 8.280 nan 0.000 0.524 138 L N 0.081 121.330 121.223 0.043 0.000 2.043 138 L HA -0.293 4.050 4.340 0.005 0.000 0.212 138 L C 2.727 179.340 176.870 -0.429 0.000 1.075 138 L CA 1.184 55.895 54.840 -0.215 0.000 0.752 138 L CB -0.788 41.183 42.059 -0.148 0.000 0.891 138 L HN 0.309 nan 8.230 nan 0.000 0.432 139 A N -0.234 122.465 122.820 -0.201 0.000 2.070 139 A HA -0.189 4.134 4.320 0.005 0.000 0.220 139 A C 2.041 179.532 177.584 -0.154 0.000 1.159 139 A CA 1.410 53.349 52.037 -0.163 0.000 0.656 139 A CB -0.404 18.585 19.000 -0.018 0.000 0.800 139 A HN 0.541 nan 8.150 nan 0.000 0.453 140 E N -1.307 118.820 120.200 -0.122 0.000 2.274 140 E HA -0.062 4.290 4.350 0.005 0.000 0.194 140 E C 1.340 177.854 176.600 -0.142 0.000 0.996 140 E CA 1.389 57.738 56.400 -0.085 0.000 0.840 140 E CB -0.157 29.493 29.700 -0.083 0.000 0.772 140 E HN 0.974 nan 8.360 nan 0.000 0.491 141 F N -0.929 118.865 119.950 -0.261 0.000 2.658 141 F HA 0.398 4.928 4.527 0.005 0.000 0.293 141 F C 0.389 176.177 175.800 -0.020 0.000 0.986 141 F CA -0.858 57.012 58.000 -0.216 0.000 1.182 141 F CB 0.088 38.745 39.000 -0.572 0.000 0.965 141 F HN -0.389 nan 8.300 nan 0.000 0.659 142 K N 2.035 121.867 120.400 -0.946 0.000 2.552 142 K HA 0.073 4.395 4.320 0.005 0.000 0.276 142 K C 1.073 177.583 176.600 -0.149 0.000 0.960 142 K CA 0.979 56.991 56.287 -0.458 0.000 0.961 142 K CB 0.081 32.307 32.500 -0.456 0.000 0.902 142 K HN 0.577 nan 8.250 nan 0.000 0.515 143 T N -2.657 111.861 114.554 -0.059 0.000 3.016 143 T HA 0.265 4.618 4.350 0.005 0.000 0.271 143 T C 0.952 175.642 174.700 -0.017 0.000 0.968 143 T CA 0.160 62.253 62.100 -0.012 0.000 0.891 143 T CB 0.534 69.423 68.868 0.035 0.000 1.149 143 T HN 0.451 nan 8.240 nan 0.000 0.524 144 G N 1.139 109.921 108.800 -0.030 0.000 3.267 144 G HA2 0.590 4.553 3.960 0.005 0.000 0.200 144 G HA3 0.590 4.553 3.960 0.005 0.000 0.200 144 G C 1.415 176.298 174.900 -0.028 0.000 1.603 144 G CA 0.104 45.192 45.100 -0.020 0.000 0.753 144 G HN 0.294 nan 8.290 nan 0.000 0.755 145 A N 0.141 122.946 122.820 -0.024 0.000 1.933 145 A HA 0.036 4.359 4.320 0.005 0.000 0.218 145 A C 2.045 179.605 177.584 -0.041 0.000 1.175 145 A CA 2.200 54.220 52.037 -0.028 0.000 0.628 145 A CB -0.590 18.397 19.000 -0.021 0.000 0.814 145 A HN 0.587 nan 8.150 nan 0.000 0.444 146 E N -0.702 119.470 120.200 -0.047 0.000 2.051 146 E HA -0.221 4.132 4.350 0.005 0.000 0.192 146 E C 2.285 178.829 176.600 -0.094 0.000 0.991 146 E CA 1.248 57.606 56.400 -0.069 0.000 0.799 146 E CB -0.205 29.447 29.700 -0.079 0.000 0.748 146 E HN 0.615 nan 8.360 nan 0.000 0.449 147 R N 1.433 121.875 120.500 -0.097 0.000 2.083 147 R HA -0.182 4.161 4.340 0.005 0.000 0.237 147 R C 2.100 178.362 176.300 -0.064 0.000 1.137 147 R CA 1.734 57.775 56.100 -0.097 0.000 0.951 147 R CB 0.060 30.314 30.300 -0.077 0.000 0.851 147 R HN 0.025 nan 8.270 nan 0.000 0.434 148 K N 0.342 120.712 120.400 -0.050 0.000 2.002 148 K HA -0.170 4.153 4.320 0.005 0.000 0.209 148 K C 1.971 178.540 176.600 -0.051 0.000 1.048 148 K CA 1.938 58.202 56.287 -0.038 0.000 0.930 148 K CB -0.212 32.269 32.500 -0.032 0.000 0.714 148 K HN 0.415 nan 8.250 nan 0.000 0.438 149 E N 0.663 120.825 120.200 -0.063 0.000 2.265 149 E HA -0.154 4.199 4.350 0.005 0.000 0.196 149 E C 1.964 178.487 176.600 -0.129 0.000 0.996 149 E CA 0.909 57.256 56.400 -0.088 0.000 0.832 149 E CB -0.086 29.568 29.700 -0.076 0.000 0.756 149 E HN 0.334 nan 8.360 nan 0.000 0.491 150 A N 1.713 124.472 122.820 -0.102 0.000 1.898 150 A HA 0.123 4.446 4.320 0.005 0.000 0.214 150 A C 2.460 179.979 177.584 -0.109 0.000 1.183 150 A CA 1.098 53.070 52.037 -0.108 0.000 0.622 150 A CB -0.434 18.521 19.000 -0.076 0.000 0.824 150 A HN 0.259 nan 8.150 nan 0.000 0.444 151 A N 0.244 123.052 122.820 -0.019 0.000 1.948 151 A HA -0.240 4.083 4.320 0.005 0.000 0.220 151 A C 2.044 179.661 177.584 0.055 0.000 1.177 151 A CA 2.010 54.121 52.037 0.125 0.000 0.636 151 A CB -0.536 18.540 19.000 0.126 0.000 0.815 151 A HN 0.740 nan 8.150 nan 0.000 0.449 152 E N -0.206 119.963 120.200 -0.052 0.000 2.028 152 E HA -0.128 4.225 4.350 0.005 0.000 0.190 152 E C 2.086 178.554 176.600 -0.220 0.000 0.984 152 E CA 1.306 57.655 56.400 -0.085 0.000 0.800 152 E CB -0.227 29.427 29.700 -0.077 0.000 0.758 152 E HN 0.488 nan 8.360 nan 0.000 0.448 153 S N 0.426 115.918 115.700 -0.346 0.000 2.380 153 S HA -0.207 4.266 4.470 0.005 0.000 0.229 153 S C 2.043 176.292 174.600 -0.586 0.000 1.043 153 S CA 1.801 59.667 58.200 -0.558 0.000 1.038 153 S CB -0.690 61.890 63.200 -1.034 0.000 0.872 153 S HN 0.400 nan 8.310 nan 0.000 0.456 154 T N 2.744 116.939 114.554 -0.597 0.000 2.622 154 T HA -0.107 4.246 4.350 0.005 0.000 0.266 154 T C 1.813 175.929 174.700 -0.973 0.000 1.047 154 T CA 1.504 63.088 62.100 -0.860 0.000 1.159 154 T CB -0.648 67.607 68.868 -1.021 0.000 0.863 154 T HN 0.278 nan 8.240 nan 0.000 0.422 155 L N 1.668 122.467 121.223 -0.706 0.000 2.043 155 L HA -0.165 4.178 4.340 0.005 0.000 0.212 155 L C 2.461 179.199 176.870 -0.221 0.000 1.075 155 L CA 2.477 57.146 54.840 -0.285 0.000 0.752 155 L CB -1.315 40.815 42.059 0.118 0.000 0.891 155 L HN 0.448 nan 8.230 nan 0.000 0.432 156 T N -2.939 111.472 114.554 -0.238 0.000 2.985 156 T HA 0.132 4.485 4.350 0.005 0.000 0.266 156 T C 1.879 176.456 174.700 -0.204 0.000 1.076 156 T CA 0.664 62.667 62.100 -0.162 0.000 1.135 156 T CB -0.704 68.082 68.868 -0.135 0.000 0.890 156 T HN 0.405 nan 8.240 nan 0.000 0.480 157 A N 1.016 123.642 122.820 -0.323 0.000 1.873 157 A HA 0.038 4.360 4.320 0.005 0.000 0.215 157 A C 2.148 179.574 177.584 -0.265 0.000 1.186 157 A CA 0.983 52.849 52.037 -0.286 0.000 0.616 157 A CB -1.126 17.674 19.000 -0.334 0.000 0.823 157 A HN 0.423 nan 8.150 nan 0.000 0.442 158 Y N 0.172 120.162 120.300 -0.517 0.000 2.114 158 Y HA -0.227 4.325 4.550 0.003 0.000 0.282 158 Y C 2.421 177.941 175.900 -0.632 0.000 1.165 158 Y CA 1.722 59.332 58.100 -0.817 0.000 1.148 158 Y CB -0.847 36.606 38.460 -1.678 0.000 0.972 158 Y HN 0.347 nan 8.280 nan 0.000 0.504 159 K N 0.104 120.361 120.400 -0.238 0.000 2.032 159 K HA -0.128 4.195 4.320 0.005 0.000 0.209 159 K C 2.236 178.847 176.600 0.018 0.000 1.048 159 K CA 1.446 57.745 56.287 0.020 0.000 0.927 159 K CB -0.495 32.078 32.500 0.120 0.000 0.712 159 K HN 0.187 nan 8.250 nan 0.000 0.441 160 A N 0.100 122.905 122.820 -0.024 0.000 2.014 160 A HA 0.048 4.371 4.320 0.005 0.000 0.218 160 A C 2.219 179.801 177.584 -0.002 0.000 1.163 160 A CA 1.564 53.598 52.037 -0.005 0.000 0.652 160 A CB -0.703 18.287 19.000 -0.017 0.000 0.808 160 A HN 0.421 nan 8.150 nan 0.000 0.449 161 A N -0.723 122.083 122.820 -0.024 0.000 1.873 161 A HA -0.193 4.130 4.320 0.005 0.000 0.215 161 A C 2.170 179.761 177.584 0.011 0.000 1.186 161 A CA 1.629 53.661 52.037 -0.008 0.000 0.616 161 A CB -0.615 18.376 19.000 -0.016 0.000 0.823 161 A HN 0.593 nan 8.150 nan 0.000 0.442 162 Q N -0.384 119.430 119.800 0.023 0.000 2.077 162 Q HA -0.266 4.077 4.340 0.005 0.000 0.206 162 Q C 1.361 177.408 176.000 0.078 0.000 0.989 162 Q CA 2.028 57.887 55.803 0.094 0.000 0.853 162 Q CB -0.242 28.632 28.738 0.226 0.000 0.907 162 Q HN 0.622 nan 8.270 nan 0.000 0.418 163 D N 0.160 120.601 120.400 0.068 0.000 2.149 163 D HA -0.165 4.478 4.640 0.005 0.000 0.198 163 D C 1.912 178.233 176.300 0.035 0.000 0.990 163 D CA 1.198 55.231 54.000 0.055 0.000 0.839 163 D CB -0.196 40.632 40.800 0.046 0.000 0.948 163 D HN 0.399 nan 8.370 nan 0.000 0.460 164 I N 1.005 121.590 120.570 0.025 0.000 2.193 164 I HA -0.175 3.998 4.170 0.005 0.000 0.240 164 I C 2.595 178.715 176.117 0.004 0.000 1.084 164 I CA 0.785 62.093 61.300 0.013 0.000 1.365 164 I CB -0.526 37.480 38.000 0.010 0.000 1.064 164 I HN -0.094 nan 8.210 nan 0.000 0.410 165 A N 0.604 123.426 122.820 0.003 0.000 1.869 165 A HA -0.289 4.034 4.320 0.005 0.000 0.218 165 A C 2.361 179.945 177.584 -0.000 0.000 1.203 165 A CA 2.849 54.879 52.037 -0.013 0.000 0.638 165 A CB -1.405 17.597 19.000 0.004 0.000 0.831 165 A HN 0.376 nan 8.150 nan 0.000 0.450 166 T N -1.318 113.252 114.554 0.026 0.000 3.139 166 T HA -0.017 4.336 4.350 0.005 0.000 0.267 166 T C 1.552 176.265 174.700 0.022 0.000 1.164 166 T CA 1.842 63.962 62.100 0.033 0.000 1.075 166 T CB -0.356 68.545 68.868 0.055 0.000 0.904 166 T HN 0.736 nan 8.240 nan 0.000 0.540 167 T N -1.602 112.960 114.554 0.013 0.000 3.004 167 T HA 0.236 4.589 4.350 0.005 0.000 0.266 167 T C 1.198 175.898 174.700 -0.000 0.000 0.986 167 T CA -0.151 61.954 62.100 0.009 0.000 0.902 167 T CB 0.323 69.199 68.868 0.013 0.000 1.118 167 T HN 0.181 nan 8.240 nan 0.000 0.522 168 E N 0.195 120.387 120.200 -0.013 0.000 2.568 168 E HA 0.337 4.690 4.350 0.005 0.000 0.220 168 E C -0.003 176.570 176.600 -0.044 0.000 0.869 168 E CA -0.018 56.368 56.400 -0.022 0.000 1.268 168 E CB 1.149 30.835 29.700 -0.024 0.000 1.252 168 E HN 0.474 nan 8.360 nan 0.000 0.606 169 L N 1.217 122.402 121.223 -0.062 0.000 2.344 169 L HA 0.575 4.918 4.340 0.005 0.000 0.272 169 L C 0.360 177.220 176.870 -0.017 0.000 1.035 169 L CA -0.976 53.803 54.840 -0.101 0.000 0.807 169 L CB 1.365 43.292 42.059 -0.221 0.000 1.237 169 L HN -0.103 nan 8.230 nan 0.000 0.442 170 A N 2.689 125.527 122.820 0.031 0.000 2.445 170 A HA 0.323 4.646 4.320 0.005 0.000 0.242 170 A C -1.728 175.898 177.584 0.069 0.000 1.075 170 A CA -0.988 51.083 52.037 0.057 0.000 0.777 170 A CB -0.148 18.899 19.000 0.079 0.000 1.013 170 A HN 0.614 nan 8.150 nan 0.000 0.493 171 P HA -0.038 nan 4.420 nan 0.000 0.230 171 P C 1.069 178.390 177.300 0.036 0.000 1.158 171 P CA 1.287 64.407 63.100 0.032 0.000 0.769 171 P CB 0.203 31.906 31.700 0.006 0.000 0.807 172 T N -1.939 112.641 114.554 0.043 0.000 3.107 172 T HA -0.009 4.344 4.350 0.005 0.000 0.249 172 T C 0.536 175.268 174.700 0.052 0.000 1.096 172 T CA -0.085 62.027 62.100 0.021 0.000 1.012 172 T CB -0.729 68.136 68.868 -0.004 0.000 0.977 172 T HN 0.098 nan 8.240 nan 0.000 0.527 173 H N 1.797 120.868 119.070 0.001 0.000 2.610 173 H HA 0.193 4.754 4.556 0.008 0.000 0.336 173 H C -1.914 173.426 175.328 0.021 0.000 1.087 173 H CA -2.013 54.041 56.048 0.011 0.000 1.405 173 H CB 1.979 31.750 29.762 0.015 0.000 1.460 173 H HN -0.020 nan 8.280 nan 0.000 0.538 174 P HA -0.193 nan 4.420 nan 0.000 0.216 174 P C 1.686 179.094 177.300 0.181 0.000 1.150 174 P CA 1.196 64.311 63.100 0.025 0.000 0.843 174 P CB 0.355 32.013 31.700 -0.070 0.000 0.787 175 I N -0.883 119.946 120.570 0.433 0.000 2.193 175 I HA -0.134 4.039 4.170 0.005 0.000 0.240 175 I C 2.603 178.810 176.117 0.151 0.000 1.084 175 I CA 1.235 62.704 61.300 0.281 0.000 1.365 175 I CB -1.292 36.861 38.000 0.255 0.000 1.064 175 I HN -0.056 nan 8.210 nan 0.000 0.410 176 R N 1.091 121.678 120.500 0.146 0.000 2.117 176 R HA -0.156 4.187 4.340 0.005 0.000 0.243 176 R C 2.318 178.669 176.300 0.085 0.000 1.143 176 R CA 1.448 57.594 56.100 0.077 0.000 0.968 176 R CB -0.127 30.215 30.300 0.070 0.000 0.863 176 R HN 0.333 nan 8.270 nan 0.000 0.444 177 L N -1.530 119.755 121.223 0.102 0.000 2.202 177 L HA 0.099 4.442 4.340 0.005 0.000 0.205 177 L C 2.381 179.290 176.870 0.065 0.000 1.083 177 L CA 0.964 55.852 54.840 0.078 0.000 0.790 177 L CB -0.322 41.778 42.059 0.068 0.000 0.942 177 L HN 0.417 nan 8.230 nan 0.000 0.452 178 G N 0.015 108.850 108.800 0.059 0.000 2.408 178 G HA2 -0.255 3.708 3.960 0.005 0.000 0.217 178 G HA3 -0.255 3.708 3.960 0.005 0.000 0.217 178 G C 1.504 176.402 174.900 -0.004 0.000 1.150 178 G CA 0.634 45.753 45.100 0.032 0.000 0.776 178 G HN 0.198 nan 8.290 nan 0.000 0.542 179 L N 1.701 122.917 121.223 -0.011 0.000 1.956 179 L HA 0.008 4.351 4.340 0.005 0.000 0.216 179 L C 3.058 179.901 176.870 -0.045 0.000 1.073 179 L CA 2.644 57.437 54.840 -0.078 0.000 0.762 179 L CB -1.029 41.007 42.059 -0.038 0.000 0.889 179 L HN 0.233 nan 8.230 nan 0.000 0.433 180 A N -0.598 122.260 122.820 0.064 0.000 1.927 180 A HA -0.283 4.040 4.320 0.005 0.000 0.220 180 A C 2.334 179.988 177.584 0.117 0.000 1.185 180 A CA 2.376 54.491 52.037 0.129 0.000 0.639 180 A CB -1.270 17.799 19.000 0.116 0.000 0.820 180 A HN 0.618 nan 8.150 nan 0.000 0.451 181 L N -0.092 121.177 121.223 0.077 0.000 2.046 181 L HA -0.169 4.174 4.340 0.005 0.000 0.208 181 L C 1.839 178.772 176.870 0.105 0.000 1.077 181 L CA 2.425 57.318 54.840 0.089 0.000 0.747 181 L CB -0.495 41.599 42.059 0.058 0.000 0.896 181 L HN 0.338 nan 8.230 nan 0.000 0.432 182 N N -1.167 117.542 118.700 0.015 0.000 2.250 182 N HA -0.140 4.603 4.740 0.005 0.000 0.181 182 N C 1.719 177.200 175.510 -0.050 0.000 1.017 182 N CA 0.885 53.929 53.050 -0.010 0.000 0.866 182 N CB -0.479 37.957 38.487 -0.084 0.000 0.985 182 N HN 0.288 nan 8.380 nan 0.000 0.429 183 F N 2.407 122.052 119.950 -0.508 0.000 2.154 183 F HA -0.143 4.387 4.527 0.004 0.000 0.301 183 F C 2.255 178.104 175.800 0.083 0.000 1.087 183 F CA 1.237 58.951 58.000 -0.476 0.000 1.274 183 F CB -0.760 38.032 39.000 -0.347 0.000 1.009 183 F HN 0.053 nan 8.300 nan 0.000 0.485 184 S N -1.386 114.504 115.700 0.318 0.000 2.528 184 S HA 0.021 4.494 4.470 0.005 0.000 0.219 184 S C 1.929 176.747 174.600 0.363 0.000 0.985 184 S CA 0.694 59.104 58.200 0.350 0.000 0.914 184 S CB -0.571 62.825 63.200 0.327 0.000 0.776 184 S HN 0.091 nan 8.310 nan 0.000 0.526 185 V N 1.301 121.451 119.914 0.393 0.000 2.591 185 V HA 0.003 4.126 4.120 0.005 0.000 0.249 185 V C 1.966 178.240 176.094 0.299 0.000 1.053 185 V CA 1.445 63.977 62.300 0.387 0.000 1.068 185 V CB -0.994 31.052 31.823 0.372 0.000 0.689 185 V HN 0.563 nan 8.190 nan 0.000 0.462 186 F N 0.975 121.027 119.950 0.170 0.000 2.046 186 F HA -0.242 4.289 4.527 0.006 0.000 0.297 186 F C 2.269 178.072 175.800 0.006 0.000 1.123 186 F CA 1.770 59.830 58.000 0.099 0.000 1.199 186 F CB -0.743 38.374 39.000 0.196 0.000 0.972 186 F HN 0.184 nan 8.300 nan 0.000 0.474 187 Y N -0.964 119.237 120.300 -0.165 0.000 2.114 187 Y HA -0.302 4.250 4.550 0.004 0.000 0.282 187 Y C 2.502 178.202 175.900 -0.332 0.000 1.165 187 Y CA 2.343 60.230 58.100 -0.355 0.000 1.148 187 Y CB -1.529 36.800 38.460 -0.219 0.000 0.972 187 Y HN 0.302 nan 8.280 nan 0.000 0.504 188 Y N 0.046 120.198 120.300 -0.247 0.000 2.242 188 Y HA -0.151 4.402 4.550 0.004 0.000 0.291 188 Y C 2.184 177.899 175.900 -0.309 0.000 1.137 188 Y CA 1.876 59.680 58.100 -0.494 0.000 1.181 188 Y CB -0.037 37.787 38.460 -1.060 0.000 0.989 188 Y HN 0.160 nan 8.280 nan 0.000 0.527 189 E N -1.321 118.825 120.200 -0.091 0.000 2.290 189 E HA 0.030 4.383 4.350 0.005 0.000 0.199 189 E C 1.783 178.316 176.600 -0.113 0.000 0.912 189 E CA 0.500 56.868 56.400 -0.053 0.000 0.924 189 E CB 0.184 29.962 29.700 0.131 0.000 0.901 189 E HN 0.260 nan 8.360 nan 0.000 0.487 190 I N 0.654 121.116 120.570 -0.180 0.000 2.368 190 I HA -0.093 4.080 4.170 0.005 0.000 0.238 190 I C 2.173 178.100 176.117 -0.316 0.000 1.076 190 I CA 1.017 62.186 61.300 -0.218 0.000 1.397 190 I CB -1.111 36.776 38.000 -0.189 0.000 1.141 190 I HN 0.164 nan 8.210 nan 0.000 0.430 191 L N 0.391 121.304 121.223 -0.518 0.000 2.291 191 L HA -0.058 4.285 4.340 0.005 0.000 0.214 191 L C 0.899 177.619 176.870 -0.249 0.000 1.120 191 L CA 0.557 55.183 54.840 -0.357 0.000 0.799 191 L CB -0.549 41.298 42.059 -0.353 0.000 0.925 191 L HN 0.508 nan 8.230 nan 0.000 0.446 192 N N 0.811 119.334 118.700 -0.295 0.000 2.741 192 N HA -0.157 4.586 4.740 0.005 0.000 0.250 192 N C 0.058 175.389 175.510 -0.297 0.000 1.115 192 N CA 0.822 53.675 53.050 -0.328 0.000 0.724 192 N CB -0.511 37.829 38.487 -0.245 0.000 1.090 192 N HN 0.427 nan 8.380 nan 0.000 0.558 193 S N -0.574 114.988 115.700 -0.231 0.000 2.466 193 S HA 0.463 4.936 4.470 0.005 0.000 0.313 193 S C -1.410 173.056 174.600 -0.223 0.000 1.078 193 S CA -1.245 56.836 58.200 -0.200 0.000 1.115 193 S CB 2.066 65.183 63.200 -0.137 0.000 1.006 193 S HN -0.050 nan 8.310 nan 0.000 0.487 194 P HA -0.216 nan 4.420 nan 0.000 0.214 194 P C 1.342 178.584 177.300 -0.096 0.000 1.163 194 P CA 1.219 64.242 63.100 -0.128 0.000 0.889 194 P CB 0.013 31.688 31.700 -0.042 0.000 0.790 195 D N -0.607 119.732 120.400 -0.103 0.000 2.127 195 D HA -0.236 4.407 4.640 0.005 0.000 0.190 195 D C 2.100 178.306 176.300 -0.156 0.000 1.000 195 D CA 1.386 55.329 54.000 -0.095 0.000 0.839 195 D CB -0.165 40.578 40.800 -0.096 0.000 0.955 195 D HN -0.043 nan 8.370 nan 0.000 0.446 196 R N 0.071 120.408 120.500 -0.273 0.000 2.159 196 R HA -0.142 4.201 4.340 0.005 0.000 0.237 196 R C 2.227 178.250 176.300 -0.463 0.000 1.131 196 R CA 1.366 57.172 56.100 -0.491 0.000 0.982 196 R CB -0.152 29.639 30.300 -0.848 0.000 0.868 196 R HN 0.186 nan 8.270 nan 0.000 0.453 197 A N -0.289 122.373 122.820 -0.264 0.000 1.840 197 A HA -0.156 4.167 4.320 0.005 0.000 0.214 197 A C 2.368 180.005 177.584 0.088 0.000 1.198 197 A CA 1.418 53.396 52.037 -0.099 0.000 0.608 197 A CB -0.909 17.928 19.000 -0.272 0.000 0.839 197 A HN 0.518 nan 8.150 nan 0.000 0.443 198 C N 0.135 119.506 119.300 0.120 0.000 2.429 198 C HA -0.105 4.358 4.460 0.005 0.000 0.277 198 C C 2.657 177.694 174.990 0.077 0.000 1.262 198 C CA 1.125 60.255 59.018 0.187 0.000 1.733 198 C CB -1.573 26.262 27.740 0.158 0.000 2.010 198 C HN 0.656 nan 8.230 nan 0.000 0.483 199 N N 1.168 119.866 118.700 -0.002 0.000 2.120 199 N HA -0.110 4.633 4.740 0.005 0.000 0.188 199 N C 1.571 177.071 175.510 -0.016 0.000 1.024 199 N CA 0.970 54.007 53.050 -0.023 0.000 0.852 199 N CB -0.776 37.672 38.487 -0.064 0.000 1.003 199 N HN 0.514 nan 8.380 nan 0.000 0.424 200 L N 0.438 121.630 121.223 -0.051 0.000 2.093 200 L HA -0.073 4.270 4.340 0.005 0.000 0.208 200 L C 2.110 179.014 176.870 0.056 0.000 1.085 200 L CA 1.235 56.056 54.840 -0.032 0.000 0.755 200 L CB -0.314 41.674 42.059 -0.118 0.000 0.904 200 L HN 0.139 nan 8.230 nan 0.000 0.435 201 A N -0.196 122.689 122.820 0.108 0.000 1.858 201 A HA -0.275 4.048 4.320 0.005 0.000 0.216 201 A C 2.358 180.010 177.584 0.114 0.000 1.190 201 A CA 2.026 54.142 52.037 0.131 0.000 0.617 201 A CB -0.566 18.537 19.000 0.172 0.000 0.827 201 A HN 0.430 nan 8.150 nan 0.000 0.443 202 K N -0.925 119.527 120.400 0.088 0.000 2.057 202 K HA -0.246 4.077 4.320 0.005 0.000 0.207 202 K C 2.323 179.004 176.600 0.135 0.000 1.049 202 K CA 1.814 58.156 56.287 0.091 0.000 0.931 202 K CB -0.156 32.375 32.500 0.051 0.000 0.714 202 K HN 0.427 nan 8.250 nan 0.000 0.440 203 Q N 0.373 120.228 119.800 0.090 0.000 2.084 203 Q HA -0.081 4.262 4.340 0.005 0.000 0.202 203 Q C 1.737 177.792 176.000 0.091 0.000 0.978 203 Q CA 2.113 57.962 55.803 0.076 0.000 0.844 203 Q CB -0.389 28.375 28.738 0.043 0.000 0.898 203 Q HN 0.393 nan 8.270 nan 0.000 0.426 204 A N -0.685 122.199 122.820 0.106 0.000 1.969 204 A HA -0.089 4.234 4.320 0.005 0.000 0.218 204 A C 1.972 179.621 177.584 0.108 0.000 1.169 204 A CA 1.127 53.223 52.037 0.098 0.000 0.635 204 A CB -0.871 18.192 19.000 0.104 0.000 0.810 204 A HN 0.548 nan 8.150 nan 0.000 0.445 205 F N 1.273 121.229 119.950 0.009 0.000 2.075 205 F HA -0.175 4.355 4.527 0.005 0.000 0.297 205 F C 1.830 177.631 175.800 0.002 0.000 1.113 205 F CA 2.141 60.141 58.000 -0.000 0.000 1.218 205 F CB -0.153 38.839 39.000 -0.013 0.000 0.984 205 F HN 0.221 nan 8.300 nan 0.000 0.472 206 D N 0.347 120.836 120.400 0.148 0.000 2.123 206 D HA -0.204 4.439 4.640 0.005 0.000 0.196 206 D C 2.005 178.267 176.300 -0.064 0.000 0.992 206 D CA 1.753 55.776 54.000 0.038 0.000 0.833 206 D CB -0.543 40.317 40.800 0.101 0.000 0.954 206 D HN 0.646 nan 8.370 nan 0.000 0.455 207 E N 0.285 120.464 120.200 -0.036 0.000 2.489 207 E HA 0.171 4.524 4.350 0.005 0.000 0.193 207 E C 1.695 178.250 176.600 -0.076 0.000 1.057 207 E CA 0.273 56.646 56.400 -0.044 0.000 0.866 207 E CB 0.194 29.888 29.700 -0.010 0.000 0.916 207 E HN 0.124 nan 8.360 nan 0.000 0.500 208 A N 2.060 124.799 122.820 -0.134 0.000 1.897 208 A HA -0.057 4.266 4.320 0.005 0.000 0.215 208 A C 2.201 179.658 177.584 -0.212 0.000 1.181 208 A CA 0.610 52.549 52.037 -0.163 0.000 0.620 208 A CB -0.289 18.590 19.000 -0.202 0.000 0.821 208 A HN 0.151 nan 8.150 nan 0.000 0.443 209 I N 0.495 120.867 120.570 -0.329 0.000 2.151 209 I HA -0.287 3.886 4.170 0.005 0.000 0.243 209 I C 2.858 178.894 176.117 -0.134 0.000 1.080 209 I CA 1.558 62.695 61.300 -0.271 0.000 1.339 209 I CB -1.555 36.269 38.000 -0.294 0.000 1.039 209 I HN 0.367 nan 8.210 nan 0.000 0.409 210 A N -0.583 122.178 122.820 -0.099 0.000 2.194 210 A HA -0.217 4.106 4.320 0.005 0.000 0.220 210 A C 1.966 179.520 177.584 -0.049 0.000 1.162 210 A CA 1.866 53.870 52.037 -0.055 0.000 0.674 210 A CB -0.568 18.410 19.000 -0.035 0.000 0.789 210 A HN 0.611 nan 8.150 nan 0.000 0.470 211 E N -1.373 118.788 120.200 -0.064 0.000 2.945 211 E HA 0.273 4.626 4.350 0.005 0.000 0.196 211 E C 0.864 177.434 176.600 -0.049 0.000 0.965 211 E CA -0.193 56.180 56.400 -0.045 0.000 1.270 211 E CB 0.004 29.684 29.700 -0.033 0.000 1.045 211 E HN 0.446 nan 8.360 nan 0.000 0.474 212 L N 1.093 122.276 121.223 -0.066 0.000 2.353 212 L HA -0.063 4.279 4.340 0.005 0.000 0.220 212 L C 0.029 176.874 176.870 -0.041 0.000 1.133 212 L CA 0.820 55.623 54.840 -0.063 0.000 0.798 212 L CB -0.265 41.748 42.059 -0.077 0.000 0.922 212 L HN 0.253 nan 8.230 nan 0.000 0.445 221 K N -0.542 119.845 120.400 -0.022 0.000 3.547 221 K HA -0.202 4.121 4.320 0.005 0.000 0.309 221 K C 0.155 176.749 176.600 -0.010 0.000 1.324 221 K CA 2.075 58.354 56.287 -0.014 0.000 0.988 221 K CB -1.267 31.226 32.500 -0.012 0.000 1.261 221 K HN 0.882 nan 8.250 nan 0.000 0.444 222 D N -1.627 118.763 120.400 -0.017 0.000 2.461 222 D HA 0.209 4.852 4.640 0.005 0.000 0.266 222 D C 1.349 177.646 176.300 -0.005 0.000 1.085 222 D CA 0.647 54.644 54.000 -0.006 0.000 0.887 222 D CB 0.118 40.912 40.800 -0.010 0.000 1.309 222 D HN 0.095 nan 8.370 nan 0.000 0.498 223 S N 0.131 115.819 115.700 -0.020 0.000 2.357 223 S HA -0.097 4.376 4.470 0.005 0.000 0.221 223 S C 2.047 176.645 174.600 -0.003 0.000 1.031 223 S CA 1.754 59.945 58.200 -0.015 0.000 0.982 223 S CB -0.300 62.879 63.200 -0.034 0.000 0.853 223 S HN 0.386 nan 8.310 nan 0.000 0.458 224 T N 2.855 117.405 114.554 -0.007 0.000 2.684 224 T HA -0.053 4.300 4.350 0.005 0.000 0.267 224 T C 1.772 176.482 174.700 0.018 0.000 1.036 224 T CA 0.923 63.025 62.100 0.002 0.000 1.148 224 T CB -0.772 68.095 68.868 -0.002 0.000 0.863 224 T HN 0.186 nan 8.240 nan 0.000 0.436 225 L N 0.796 122.027 121.223 0.013 0.000 1.990 225 L HA -0.112 4.231 4.340 0.005 0.000 0.213 225 L C 2.580 179.466 176.870 0.025 0.000 1.072 225 L CA 1.993 56.843 54.840 0.016 0.000 0.755 225 L CB -0.600 41.467 42.059 0.012 0.000 0.889 225 L HN 0.317 nan 8.230 nan 0.000 0.432 226 I N -0.239 120.348 120.570 0.028 0.000 2.163 226 I HA -0.399 3.774 4.170 0.005 0.000 0.243 226 I C 2.759 178.915 176.117 0.065 0.000 1.085 226 I CA 1.594 62.916 61.300 0.038 0.000 1.347 226 I CB -0.256 37.768 38.000 0.039 0.000 1.044 226 I HN 0.316 nan 8.210 nan 0.000 0.408 227 M N -0.164 119.488 119.600 0.086 0.000 2.192 227 M HA -0.308 4.175 4.480 0.005 0.000 0.259 227 M C 2.201 178.632 176.300 0.218 0.000 1.071 227 M CA 1.903 57.319 55.300 0.193 0.000 1.082 227 M CB -0.679 31.992 32.600 0.118 0.000 1.373 227 M HN 0.321 nan 8.290 nan 0.000 0.408 228 Q N -0.097 119.766 119.800 0.105 0.000 2.137 228 Q HA -0.065 4.278 4.340 0.005 0.000 0.198 228 Q C 2.017 177.999 176.000 -0.030 0.000 0.960 228 Q CA 0.766 56.596 55.803 0.045 0.000 0.847 228 Q CB -0.064 28.687 28.738 0.021 0.000 0.915 228 Q HN 0.333 nan 8.270 nan 0.000 0.448 229 L N 0.517 121.725 121.223 -0.025 0.000 2.083 229 L HA -0.150 4.193 4.340 0.005 0.000 0.209 229 L C 2.019 178.808 176.870 -0.135 0.000 1.083 229 L CA 1.558 56.354 54.840 -0.073 0.000 0.752 229 L CB -0.868 41.168 42.059 -0.038 0.000 0.899 229 L HN 0.245 nan 8.230 nan 0.000 0.433 230 L N -1.232 119.945 121.223 -0.076 0.000 1.994 230 L HA -0.250 4.092 4.340 0.005 0.000 0.208 230 L C 2.722 179.418 176.870 -0.290 0.000 1.071 230 L CA 1.251 56.011 54.840 -0.133 0.000 0.745 230 L CB -0.527 41.552 42.059 0.033 0.000 0.892 230 L HN 0.181 nan 8.230 nan 0.000 0.431 231 R N 0.691 121.006 120.500 -0.309 0.000 2.096 231 R HA -0.210 4.133 4.340 0.005 0.000 0.240 231 R C 1.812 177.903 176.300 -0.349 0.000 1.139 231 R CA 2.147 57.986 56.100 -0.434 0.000 0.952 231 R CB -0.647 29.411 30.300 -0.403 0.000 0.854 231 R HN 0.343 nan 8.270 nan 0.000 0.436 232 D N -0.195 120.035 120.400 -0.284 0.000 2.144 232 D HA -0.119 4.524 4.640 0.005 0.000 0.199 232 D C 1.469 177.508 176.300 -0.435 0.000 0.984 232 D CA 1.068 54.898 54.000 -0.283 0.000 0.834 232 D CB -0.444 40.237 40.800 -0.199 0.000 0.955 232 D HN 0.263 nan 8.370 nan 0.000 0.465 233 N N 0.462 118.797 118.700 -0.608 0.000 2.058 233 N HA -0.105 4.638 4.740 0.005 0.000 0.191 233 N C 1.806 176.525 175.510 -1.319 0.000 1.037 233 N CA 0.428 52.765 53.050 -1.189 0.000 0.848 233 N CB -0.413 37.209 38.487 -1.443 0.000 1.021 233 N HN 0.101 nan 8.380 nan 0.000 0.422 234 L N 1.001 121.754 121.223 -0.783 0.000 1.990 234 L HA -0.162 4.181 4.340 0.005 0.000 0.213 234 L C 2.608 179.311 176.870 -0.278 0.000 1.072 234 L CA 1.968 56.571 54.840 -0.395 0.000 0.755 234 L CB -2.105 39.790 42.059 -0.273 0.000 0.889 234 L HN 0.349 nan 8.230 nan 0.000 0.432 235 T N -2.096 112.288 114.554 -0.283 0.000 2.962 235 T HA -0.173 4.180 4.350 0.005 0.000 0.270 235 T C 1.907 176.515 174.700 -0.153 0.000 1.088 235 T CA 1.111 63.104 62.100 -0.177 0.000 1.127 235 T CB -0.160 68.615 68.868 -0.155 0.000 0.883 235 T HN 0.168 nan 8.240 nan 0.000 0.493 236 L N -1.017 120.051 121.223 -0.258 0.000 2.270 236 L HA 0.306 4.649 4.340 0.005 0.000 0.210 236 L C 1.920 178.770 176.870 -0.032 0.000 1.104 236 L CA 0.956 55.688 54.840 -0.181 0.000 0.804 236 L CB -0.384 41.507 42.059 -0.280 0.000 0.937 236 L HN 0.285 nan 8.230 nan 0.000 0.450 237 W N -0.573 120.609 121.300 -0.197 0.000 2.576 237 W HA 0.107 4.770 4.660 0.004 0.000 0.270 237 W C 2.351 178.845 176.519 -0.041 0.000 1.255 237 W CA 0.867 58.086 57.345 -0.211 0.000 1.314 237 W CB -1.472 27.752 29.460 -0.395 0.000 1.101 237 W HN 0.098 nan 8.180 nan 0.000 0.595 238 T N -0.181 114.464 114.554 0.151 0.000 2.857 238 T HA -0.110 4.243 4.350 0.005 0.000 0.266 238 T C 1.766 176.511 174.700 0.074 0.000 1.048 238 T CA 1.705 63.860 62.100 0.092 0.000 1.139 238 T CB -0.210 68.674 68.868 0.027 0.000 0.874 238 T HN -0.057 nan 8.240 nan 0.000 0.455 239 S N 0.868 116.604 115.700 0.061 0.000 2.562 239 S HA 0.043 4.516 4.470 0.005 0.000 0.221 239 S C 0.657 175.297 174.600 0.068 0.000 0.975 239 S CA -0.182 58.046 58.200 0.046 0.000 0.918 239 S CB -0.258 62.954 63.200 0.020 0.000 0.772 239 S HN 0.494 nan 8.310 nan 0.000 0.531 240 D N 0.000 120.466 120.400 0.110 0.000 6.856 240 D HA 0.000 4.643 4.640 0.005 0.000 0.175 240 D CA 0.000 54.073 54.000 0.121 0.000 0.868 240 D CB 0.000 40.879 40.800 0.132 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683