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 2vdi_1_L DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.346 55.300 0.078 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.723 121.696 119.914 0.099 0.000 2.370 3 V HA 0.322 4.442 4.120 0.000 0.000 0.283 3 V C -0.613 175.577 176.094 0.160 0.000 1.023 3 V CA -0.399 61.975 62.300 0.124 0.000 0.857 3 V CB 1.697 33.563 31.823 0.072 0.000 0.985 3 V HN 0.830 nan 8.190 nan 0.000 0.443 4 W N 4.239 125.551 121.300 0.019 0.000 2.381 4 W HA 0.106 4.766 4.660 0.000 0.000 0.321 4 W C 0.555 177.083 176.519 0.015 0.000 1.407 4 W CA 0.185 57.544 57.345 0.024 0.000 1.274 4 W CB 1.079 30.563 29.460 0.039 0.000 1.310 4 W HN 0.587 nan 8.180 nan 0.000 0.551 5 T N 8.121 122.476 114.554 -0.331 0.000 2.870 5 T HA 0.087 4.437 4.350 0.000 0.000 0.300 5 T C -0.977 173.648 174.700 -0.126 0.000 0.989 5 T CA -1.147 60.831 62.100 -0.202 0.000 1.139 5 T CB 1.186 69.915 68.868 -0.233 0.000 0.920 5 T HN 0.378 nan 8.240 nan 0.000 0.537 6 P HA 0.145 nan 4.420 nan 0.000 0.251 6 P C -0.111 177.174 177.300 -0.025 0.000 1.223 6 P CA 0.083 63.192 63.100 0.014 0.000 0.796 6 P CB 0.254 31.974 31.700 0.034 0.000 1.068 7 V N 1.602 121.482 119.914 -0.056 0.000 2.383 7 V HA 0.188 4.308 4.120 0.000 0.000 0.275 7 V C 0.330 176.378 176.094 -0.078 0.000 1.036 7 V CA -0.485 61.780 62.300 -0.058 0.000 0.889 7 V CB -0.599 31.191 31.823 -0.055 0.000 0.985 7 V HN 0.180 nan 8.190 nan 0.000 0.459 8 N N 3.945 122.609 118.700 -0.059 0.000 2.714 8 N HA -0.231 4.509 4.740 0.000 0.000 0.253 8 N C 0.302 175.781 175.510 -0.052 0.000 1.024 8 N CA 0.889 53.909 53.050 -0.051 0.000 0.726 8 N CB -0.832 37.615 38.487 -0.065 0.000 0.908 8 N HN 0.879 nan 8.380 nan 0.000 0.542 9 N N 0.001 118.676 118.700 -0.042 0.000 2.571 9 N HA 0.034 4.774 4.740 0.000 0.000 0.298 9 N C -0.806 174.715 175.510 0.020 0.000 1.671 9 N CA -0.429 52.595 53.050 -0.044 0.000 0.900 9 N CB 0.332 38.733 38.487 -0.143 0.000 1.365 9 N HN 0.106 nan 8.380 nan 0.000 0.493 10 K N 0.864 121.289 120.400 0.043 0.000 2.355 10 K HA 0.171 4.491 4.320 0.000 0.000 0.270 10 K C 0.265 176.959 176.600 0.157 0.000 1.003 10 K CA 0.186 56.478 56.287 0.008 0.000 0.957 10 K CB 0.995 33.389 32.500 -0.177 0.000 0.939 10 K HN 0.222 nan 8.250 nan 0.000 0.482 11 M N 0.988 120.671 119.600 0.138 0.000 2.861 11 M HA 0.387 4.867 4.480 0.000 0.000 0.294 11 M C -0.227 176.216 176.300 0.238 0.000 1.185 11 M CA -0.569 54.847 55.300 0.192 0.000 0.809 11 M CB 0.540 33.225 32.600 0.142 0.000 1.722 11 M HN 0.486 nan 8.290 nan 0.000 0.496 12 F N 0.675 120.727 119.950 0.170 0.000 2.556 12 F HA 0.209 4.736 4.527 0.000 0.000 0.384 12 F C 0.346 176.192 175.800 0.077 0.000 1.493 12 F CA -0.021 58.054 58.000 0.125 0.000 1.119 12 F CB 0.453 39.523 39.000 0.116 0.000 1.280 12 F HN 0.532 nan 8.300 nan 0.000 0.525 13 E N -0.965 119.318 120.200 0.139 0.000 3.303 13 E HA -0.257 4.093 4.350 0.000 0.000 0.309 13 E C 0.057 176.714 176.600 0.094 0.000 1.470 13 E CA 1.271 57.712 56.400 0.070 0.000 1.869 13 E CB -1.133 28.547 29.700 -0.032 0.000 1.914 13 E HN 0.197 nan 8.360 nan 0.000 0.498 14 T N 1.082 115.616 114.554 -0.034 0.000 2.871 14 T HA 0.233 4.583 4.350 0.000 0.000 0.296 14 T C 0.943 175.584 174.700 -0.099 0.000 0.998 14 T CA 1.199 63.165 62.100 -0.224 0.000 1.162 14 T CB -0.519 68.071 68.868 -0.464 0.000 0.947 14 T HN 0.445 nan 8.240 nan 0.000 0.536 15 F N 0.068 120.091 119.950 0.123 0.000 2.544 15 F HA -0.319 4.208 4.527 0.000 0.000 0.389 15 F C 2.053 177.939 175.800 0.143 0.000 0.588 15 F CA 0.483 58.535 58.000 0.088 0.000 1.461 15 F CB -2.077 36.908 39.000 -0.025 0.000 1.995 15 F HN 0.665 nan 8.300 nan 0.000 0.282 16 S N -0.869 115.050 115.700 0.364 0.000 2.515 16 S HA -0.094 4.376 4.470 0.000 0.000 0.231 16 S C 0.888 175.622 174.600 0.223 0.000 0.987 16 S CA 1.062 59.435 58.200 0.288 0.000 0.936 16 S CB -0.397 62.977 63.200 0.290 0.000 0.766 16 S HN 0.529 nan 8.310 nan 0.000 0.528 17 Y N 1.352 121.769 120.300 0.196 0.000 2.457 17 Y HA 0.503 5.053 4.550 0.000 0.000 0.263 17 Y C 0.787 176.785 175.900 0.164 0.000 1.164 17 Y CA -0.575 57.642 58.100 0.195 0.000 1.274 17 Y CB -0.037 38.519 38.460 0.160 0.000 1.097 17 Y HN 0.216 nan 8.280 nan 0.000 0.523 18 L N 0.345 121.726 121.223 0.264 0.000 2.400 18 L HA 0.410 4.750 4.340 0.000 0.000 0.264 18 L C -2.010 174.923 176.870 0.106 0.000 1.061 18 L CA -2.259 52.675 54.840 0.156 0.000 0.799 18 L CB 0.492 42.610 42.059 0.098 0.000 1.240 18 L HN -0.133 nan 8.230 nan 0.000 0.461 19 P HA 0.141 nan 4.420 nan 0.000 0.269 19 P C -2.485 174.828 177.300 0.023 0.000 1.215 19 P CA -0.861 62.264 63.100 0.042 0.000 0.780 19 P CB -0.371 31.340 31.700 0.019 0.000 0.898 20 P HA 0.002 nan 4.420 nan 0.000 0.264 20 P C -0.359 176.927 177.300 -0.024 0.000 1.183 20 P CA 0.426 63.535 63.100 0.015 0.000 0.763 20 P CB 0.183 31.898 31.700 0.024 0.000 0.807 21 L N 2.383 123.577 121.223 -0.048 0.000 2.455 21 L HA 0.122 4.462 4.340 0.000 0.000 0.272 21 L C 1.493 178.328 176.870 -0.059 0.000 1.174 21 L CA -0.200 54.579 54.840 -0.102 0.000 0.869 21 L CB -0.182 41.769 42.059 -0.180 0.000 1.130 21 L HN 0.468 nan 8.230 nan 0.000 0.474 22 T N -1.958 112.557 114.554 -0.066 0.000 2.828 22 T HA 0.052 4.402 4.350 0.000 0.000 0.290 22 T C 0.865 175.544 174.700 -0.034 0.000 1.019 22 T CA -0.785 61.290 62.100 -0.042 0.000 1.031 22 T CB 1.035 69.878 68.868 -0.042 0.000 1.001 22 T HN 0.523 nan 8.240 nan 0.000 0.531 23 D N 0.137 120.527 120.400 -0.017 0.000 2.158 23 D HA -0.124 4.516 4.640 0.000 0.000 0.197 23 D C 1.807 178.101 176.300 -0.009 0.000 0.995 23 D CA 1.457 55.454 54.000 -0.005 0.000 0.846 23 D CB -0.193 40.606 40.800 -0.002 0.000 0.941 23 D HN 0.882 nan 8.370 nan 0.000 0.456 24 E N 0.151 120.338 120.200 -0.022 0.000 2.150 24 E HA -0.163 4.187 4.350 0.000 0.000 0.193 24 E C 1.841 178.414 176.600 -0.046 0.000 0.985 24 E CA 0.733 57.117 56.400 -0.026 0.000 0.814 24 E CB 0.170 29.852 29.700 -0.029 0.000 0.752 24 E HN 0.342 nan 8.360 nan 0.000 0.466 25 Q N -0.183 119.571 119.800 -0.075 0.000 2.212 25 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 25 Q C 2.210 178.122 176.000 -0.148 0.000 0.950 25 Q CA 0.708 56.429 55.803 -0.137 0.000 0.863 25 Q CB 0.180 28.806 28.738 -0.187 0.000 0.944 25 Q HN 0.363 nan 8.270 nan 0.000 0.465 26 I N 0.761 121.287 120.570 -0.073 0.000 2.252 26 I HA -0.257 3.913 4.170 0.000 0.000 0.245 26 I C 2.405 178.575 176.117 0.088 0.000 1.102 26 I CA 0.965 62.287 61.300 0.035 0.000 1.385 26 I CB -0.348 37.726 38.000 0.123 0.000 1.064 26 I HN 0.146 nan 8.210 nan 0.000 0.414 27 A N 0.745 123.593 122.820 0.047 0.000 1.940 27 A HA -0.179 4.141 4.320 0.000 0.000 0.219 27 A C 2.518 180.136 177.584 0.057 0.000 1.176 27 A CA 1.910 53.980 52.037 0.054 0.000 0.631 27 A CB -0.765 18.253 19.000 0.030 0.000 0.814 27 A HN 0.445 nan 8.150 nan 0.000 0.446 28 A N -1.230 121.602 122.820 0.020 0.000 1.930 28 A HA -0.137 4.183 4.320 0.000 0.000 0.217 28 A C 2.113 179.741 177.584 0.072 0.000 1.175 28 A CA 1.524 53.573 52.037 0.020 0.000 0.627 28 A CB -0.403 18.573 19.000 -0.039 0.000 0.815 28 A HN 0.485 nan 8.150 nan 0.000 0.443 29 Q N -0.122 119.719 119.800 0.067 0.000 2.084 29 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 29 Q C 2.336 178.530 176.000 0.324 0.000 0.978 29 Q CA 1.599 57.524 55.803 0.202 0.000 0.844 29 Q CB -0.890 27.953 28.738 0.175 0.000 0.898 29 Q HN 0.487 nan 8.270 nan 0.000 0.426 30 V N 2.001 122.069 119.914 0.257 0.000 2.332 30 V HA -0.251 3.869 4.120 0.000 0.000 0.248 30 V C 1.839 178.031 176.094 0.163 0.000 1.055 30 V CA 2.028 64.451 62.300 0.204 0.000 1.038 30 V CB -0.610 31.302 31.823 0.147 0.000 0.651 30 V HN 0.242 nan 8.190 nan 0.000 0.450 31 D N -1.022 119.462 120.400 0.139 0.000 2.123 31 D HA -0.220 4.420 4.640 0.000 0.000 0.196 31 D C 1.959 178.335 176.300 0.126 0.000 0.992 31 D CA 1.601 55.664 54.000 0.105 0.000 0.833 31 D CB -0.297 40.553 40.800 0.084 0.000 0.954 31 D HN 0.567 nan 8.370 nan 0.000 0.455 32 Y N 1.268 121.600 120.300 0.053 0.000 2.224 32 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 32 Y C 2.218 178.136 175.900 0.030 0.000 1.146 32 Y CA 0.987 59.115 58.100 0.047 0.000 1.182 32 Y CB -0.385 38.153 38.460 0.130 0.000 0.983 32 Y HN -0.070 nan 8.280 nan 0.000 0.524 33 I N -1.339 119.340 120.570 0.181 0.000 2.127 33 I HA -0.351 3.819 4.170 0.000 0.000 0.241 33 I C 2.249 178.326 176.117 -0.065 0.000 1.075 33 I CA 1.559 62.961 61.300 0.170 0.000 1.334 33 I CB -0.708 37.447 38.000 0.258 0.000 1.040 33 I HN 0.023 nan 8.210 nan 0.000 0.405 34 V N 0.970 120.867 119.914 -0.028 0.000 2.295 34 V HA -0.286 3.834 4.120 0.000 0.000 0.246 34 V C 2.709 178.707 176.094 -0.160 0.000 1.049 34 V CA 1.939 64.203 62.300 -0.060 0.000 1.024 34 V CB -1.090 30.729 31.823 -0.006 0.000 0.648 34 V HN 0.516 nan 8.190 nan 0.000 0.447 35 A N 0.062 122.773 122.820 -0.182 0.000 1.986 35 A HA -0.238 4.082 4.320 0.000 0.000 0.220 35 A C 1.956 179.304 177.584 -0.394 0.000 1.171 35 A CA 2.049 53.952 52.037 -0.223 0.000 0.640 35 A CB -0.554 18.354 19.000 -0.154 0.000 0.811 35 A HN 0.632 nan 8.150 nan 0.000 0.451 36 N N -1.221 117.059 118.700 -0.700 0.000 2.280 36 N HA 0.125 4.865 4.740 0.000 0.000 0.192 36 N C 1.014 175.996 175.510 -0.881 0.000 1.109 36 N CA 0.844 53.255 53.050 -1.065 0.000 0.855 36 N CB 0.404 37.547 38.487 -2.241 0.000 0.974 36 N HN 0.605 nan 8.380 nan 0.000 0.482 37 G N 0.805 109.311 108.800 -0.489 0.000 2.160 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 37 G C -0.224 174.651 174.900 -0.042 0.000 1.008 37 G CA -0.152 44.821 45.100 -0.211 0.000 0.724 37 G HN 0.215 nan 8.290 nan 0.000 0.514 38 W N -0.489 120.805 121.300 -0.010 0.000 2.183 38 W HA 0.652 5.312 4.660 0.000 0.000 0.348 38 W C 0.824 177.365 176.519 0.036 0.000 1.257 38 W CA -1.635 55.720 57.345 0.017 0.000 1.324 38 W CB 0.230 29.680 29.460 -0.017 0.000 1.144 38 W HN 0.062 nan 8.180 nan 0.000 0.622 39 I N 4.248 125.013 120.570 0.324 0.000 2.291 39 I HA 0.127 4.297 4.170 0.000 0.000 0.292 39 I C -1.955 174.221 176.117 0.099 0.000 1.064 39 I CA -1.811 59.605 61.300 0.194 0.000 1.269 39 I CB 0.334 38.469 38.000 0.225 0.000 1.418 39 I HN -0.187 nan 8.210 nan 0.000 0.485 40 P HA 0.179 nan 4.420 nan 0.000 0.274 40 P C -0.737 176.547 177.300 -0.026 0.000 1.231 40 P CA -0.393 62.705 63.100 -0.004 0.000 0.790 40 P CB 1.004 32.722 31.700 0.031 0.000 0.951 41 C N 3.002 122.267 119.300 -0.059 0.000 3.241 41 C HA 0.545 5.005 4.460 0.000 0.000 0.348 41 C C -1.590 173.411 174.990 0.018 0.000 1.180 41 C CA -0.514 58.517 59.018 0.022 0.000 1.273 41 C CB 0.182 27.995 27.740 0.123 0.000 1.620 41 C HN 0.449 nan 8.230 nan 0.000 0.510 42 L N 3.919 125.230 121.223 0.147 0.000 2.334 42 L HA 0.687 5.027 4.340 0.000 0.000 0.276 42 L C -0.134 176.911 176.870 0.292 0.000 1.014 42 L CA -0.124 54.816 54.840 0.167 0.000 0.815 42 L CB 1.676 43.834 42.059 0.165 0.000 1.268 42 L HN 0.679 nan 8.230 nan 0.000 0.428 43 E N 2.501 122.864 120.200 0.271 0.000 2.336 43 E HA 0.672 5.022 4.350 0.000 0.000 0.267 43 E C -1.543 175.390 176.600 0.554 0.000 0.906 43 E CA -0.682 55.940 56.400 0.369 0.000 0.781 43 E CB 2.933 32.792 29.700 0.264 0.000 1.261 43 E HN 0.382 nan 8.360 nan 0.000 0.436 44 F N -0.911 119.216 119.950 0.295 0.000 2.654 44 F HA 0.885 5.412 4.527 0.000 0.000 0.308 44 F C -1.564 174.056 175.800 -0.300 0.000 1.108 44 F CA -1.017 56.998 58.000 0.024 0.000 0.957 44 F CB 1.387 40.290 39.000 -0.162 0.000 1.309 44 F HN 0.526 nan 8.300 nan 0.000 0.446 45 A N 1.506 123.969 122.820 -0.594 0.000 2.574 45 A HA 0.607 4.927 4.320 0.000 0.000 0.297 45 A C -0.985 176.385 177.584 -0.357 0.000 1.062 45 A CA -0.746 50.841 52.037 -0.751 0.000 0.686 45 A CB 1.375 19.449 19.000 -1.543 0.000 1.285 45 A HN 1.027 nan 8.150 nan 0.000 0.403 46 E N 1.264 121.347 120.200 -0.195 0.000 2.391 46 E HA 0.496 4.846 4.350 0.000 0.000 0.255 46 E C 1.113 177.716 176.600 0.004 0.000 1.187 46 E CA -0.101 56.276 56.400 -0.039 0.000 0.941 46 E CB 0.745 30.448 29.700 0.006 0.000 1.010 46 E HN 0.820 nan 8.360 nan 0.000 0.458 47 A N 1.644 124.532 122.820 0.113 0.000 1.908 47 A HA -0.234 4.086 4.320 0.000 0.000 0.218 47 A C 1.590 179.257 177.584 0.138 0.000 1.181 47 A CA 1.971 54.156 52.037 0.247 0.000 0.627 47 A CB -0.730 18.411 19.000 0.234 0.000 0.818 47 A HN 0.716 nan 8.150 nan 0.000 0.445 48 D N -0.376 120.071 120.400 0.078 0.000 2.264 48 D HA -0.042 4.598 4.640 0.000 0.000 0.208 48 D C 1.137 177.450 176.300 0.023 0.000 0.966 48 D CA 0.862 54.900 54.000 0.063 0.000 0.864 48 D CB 0.018 40.849 40.800 0.051 0.000 0.933 48 D HN 0.352 nan 8.370 nan 0.000 0.499 49 K N -0.037 120.331 120.400 -0.054 0.000 2.440 49 K HA 0.353 4.673 4.320 0.000 0.000 0.206 49 K C 1.149 177.629 176.600 -0.199 0.000 1.025 49 K CA -0.102 56.124 56.287 -0.101 0.000 1.135 49 K CB 1.281 33.692 32.500 -0.149 0.000 0.856 49 K HN -0.031 nan 8.250 nan 0.000 0.502 50 A N 0.271 122.946 122.820 -0.241 0.000 1.903 50 A HA 0.047 4.367 4.320 0.000 0.000 0.213 50 A C 0.384 177.794 177.584 -0.290 0.000 1.185 50 A CA 0.810 52.592 52.037 -0.425 0.000 0.628 50 A CB -0.089 18.353 19.000 -0.929 0.000 0.830 50 A HN 0.195 nan 8.150 nan 0.000 0.446 51 Y N -1.385 118.894 120.300 -0.035 0.000 2.387 51 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 51 Y C 0.516 176.392 175.900 -0.041 0.000 1.067 51 Y CA -1.018 57.025 58.100 -0.095 0.000 1.114 51 Y CB 1.293 39.675 38.460 -0.130 0.000 1.208 51 Y HN -0.086 nan 8.280 nan 0.000 0.458 52 V N 3.635 123.596 119.914 0.077 0.000 2.790 52 V HA 0.005 4.125 4.120 0.000 0.000 0.304 52 V C 0.169 176.308 176.094 0.075 0.000 1.142 52 V CA 1.123 63.434 62.300 0.018 0.000 1.282 52 V CB 0.006 31.731 31.823 -0.163 0.000 0.877 52 V HN 0.936 nan 8.190 nan 0.000 0.504 53 S N 3.965 119.739 115.700 0.123 0.000 2.688 53 S HA 0.520 4.990 4.470 0.000 0.000 0.275 53 S C -0.155 174.554 174.600 0.182 0.000 1.175 53 S CA -0.817 57.465 58.200 0.136 0.000 0.818 53 S CB 1.850 65.112 63.200 0.103 0.000 1.157 53 S HN 0.553 nan 8.310 nan 0.000 0.482 54 N N 0.617 119.399 118.700 0.137 0.000 2.171 54 N HA 0.078 4.818 4.740 0.000 0.000 0.212 54 N C 1.349 176.879 175.510 0.034 0.000 1.184 54 N CA 0.405 53.526 53.050 0.118 0.000 0.888 54 N CB 0.177 38.717 38.487 0.089 0.000 1.038 54 N HN 0.815 nan 8.380 nan 0.000 0.517 55 E N 0.920 121.141 120.200 0.036 0.000 2.171 55 E HA -0.119 4.231 4.350 0.000 0.000 0.197 55 E C 0.910 177.449 176.600 -0.102 0.000 0.997 55 E CA 1.182 57.572 56.400 -0.018 0.000 0.810 55 E CB -0.391 29.316 29.700 0.011 0.000 0.738 55 E HN -0.021 nan 8.360 nan 0.000 0.467 56 S N 0.992 116.626 115.700 -0.111 0.000 2.481 56 S HA 0.121 4.591 4.470 0.000 0.000 0.231 56 S C 1.927 176.005 174.600 -0.870 0.000 0.996 56 S CA 0.667 58.690 58.200 -0.295 0.000 0.942 56 S CB -0.097 63.052 63.200 -0.085 0.000 0.768 56 S HN 0.545 nan 8.310 nan 0.000 0.520 57 A N 1.116 123.417 122.820 -0.865 0.000 2.172 57 A HA 0.114 4.434 4.320 0.000 0.000 0.216 57 A C 1.851 179.063 177.584 -0.619 0.000 1.154 57 A CA 0.465 51.805 52.037 -1.161 0.000 0.701 57 A CB -0.589 18.135 19.000 -0.459 0.000 0.789 57 A HN 0.532 nan 8.150 nan 0.000 0.465 58 I N -0.877 119.463 120.570 -0.384 0.000 2.567 58 I HA -0.212 3.958 4.170 0.000 0.000 0.257 58 I C 2.054 178.075 176.117 -0.159 0.000 1.184 58 I CA 1.058 62.239 61.300 -0.197 0.000 1.451 58 I CB -0.007 37.917 38.000 -0.125 0.000 1.089 58 I HN 0.284 nan 8.210 nan 0.000 0.441 59 R N -0.604 119.755 120.500 -0.236 0.000 2.334 59 R HA 0.192 4.532 4.340 0.000 0.000 0.216 59 R C 0.099 176.497 176.300 0.162 0.000 0.905 59 R CA -0.132 55.940 56.100 -0.047 0.000 1.064 59 R CB 0.127 30.415 30.300 -0.020 0.000 1.046 59 R HN 0.221 nan 8.270 nan 0.000 0.508 60 F N -0.403 119.485 119.950 -0.103 0.000 2.378 60 F HA 0.332 4.859 4.527 0.000 0.000 0.325 60 F C 1.677 177.433 175.800 -0.075 0.000 1.097 60 F CA -1.289 56.644 58.000 -0.113 0.000 1.079 60 F CB 0.937 39.842 39.000 -0.159 0.000 1.240 60 F HN 0.002 nan 8.300 nan 0.000 0.519 61 G N 0.050 108.921 108.800 0.118 0.000 2.679 61 G HA2 0.027 3.987 3.960 0.000 0.000 0.202 61 G HA3 0.027 3.987 3.960 0.000 0.000 0.202 61 G C -0.163 174.768 174.900 0.052 0.000 1.566 61 G CA -0.481 44.648 45.100 0.050 0.000 1.074 61 G HN 0.507 nan 8.290 nan 0.000 0.564 62 S N 0.581 116.287 115.700 0.010 0.000 3.697 62 S HA 0.255 4.725 4.470 0.000 0.000 0.207 62 S C 0.689 175.277 174.600 -0.021 0.000 1.459 62 S CA -0.130 58.075 58.200 0.008 0.000 1.122 62 S CB -0.057 63.143 63.200 -0.001 0.000 1.311 62 S HN 0.841 nan 8.310 nan 0.000 0.487 63 V N -1.139 118.749 119.914 -0.043 0.000 2.991 63 V HA 0.297 4.417 4.120 0.000 0.000 0.355 63 V C 1.132 177.155 176.094 -0.119 0.000 1.384 63 V CA -0.081 62.139 62.300 -0.134 0.000 1.171 63 V CB -0.226 31.436 31.823 -0.268 0.000 1.190 63 V HN 0.512 nan 8.190 nan 0.000 0.540 64 S N -1.340 114.387 115.700 0.045 0.000 2.593 64 S HA 0.090 4.561 4.470 0.000 0.000 0.217 64 S C 0.818 175.431 174.600 0.021 0.000 0.966 64 S CA 0.121 58.406 58.200 0.140 0.000 0.914 64 S CB -0.990 62.327 63.200 0.194 0.000 0.776 64 S HN 0.607 nan 8.310 nan 0.000 0.523 65 C N 2.566 121.857 119.300 -0.015 0.000 2.519 65 C HA 0.206 4.666 4.460 0.000 0.000 0.402 65 C C 1.447 176.401 174.990 -0.060 0.000 1.475 65 C CA -0.122 58.874 59.018 -0.036 0.000 1.504 65 C CB -2.020 25.709 27.740 -0.018 0.000 2.454 65 C HN 0.820 nan 8.230 nan 0.000 0.615 66 L N 2.380 123.525 121.223 -0.130 0.000 4.001 66 L HA -0.240 4.100 4.340 0.000 0.000 0.413 66 L C -0.145 176.613 176.870 -0.186 0.000 1.185 66 L CA 0.432 55.201 54.840 -0.118 0.000 0.963 66 L CB -1.621 40.446 42.059 0.013 0.000 1.976 66 L HN 0.830 nan 8.230 nan 0.000 0.939 67 Y N 0.056 120.084 120.300 -0.453 0.000 2.331 67 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 67 Y C -0.324 175.238 175.900 -0.563 0.000 0.992 67 Y CA -0.581 57.350 58.100 -0.281 0.000 1.121 67 Y CB 0.878 39.347 38.460 0.016 0.000 1.184 67 Y HN 0.014 nan 8.280 nan 0.000 0.469 68 Y N 3.499 123.513 120.300 -0.477 0.000 2.504 68 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 68 Y C -0.435 175.188 175.900 -0.461 0.000 1.023 68 Y CA -1.460 56.480 58.100 -0.266 0.000 1.020 68 Y CB 1.392 39.773 38.460 -0.132 0.000 1.282 68 Y HN 0.556 nan 8.280 nan 0.000 0.454 69 D N 2.235 122.629 120.400 -0.010 0.000 2.344 69 D HA 0.111 4.751 4.640 0.000 0.000 0.244 69 D C -0.070 176.268 176.300 0.064 0.000 1.134 69 D CA 0.366 54.385 54.000 0.031 0.000 0.930 69 D CB 0.719 41.602 40.800 0.137 0.000 1.175 69 D HN 0.690 nan 8.370 nan 0.000 0.437 70 N N 0.353 119.108 118.700 0.092 0.000 2.925 70 N HA -0.173 4.567 4.740 0.000 0.000 0.244 70 N C 0.909 176.515 175.510 0.160 0.000 1.000 70 N CA 0.534 53.676 53.050 0.153 0.000 0.895 70 N CB -0.823 37.745 38.487 0.135 0.000 1.119 70 N HN 0.472 nan 8.380 nan 0.000 0.569 71 R N -0.591 119.913 120.500 0.008 0.000 2.062 71 R HA 0.037 4.377 4.340 0.000 0.000 0.226 71 R C 0.116 176.340 176.300 -0.126 0.000 1.125 71 R CA 0.838 56.851 56.100 -0.146 0.000 0.966 71 R CB -0.089 30.041 30.300 -0.283 0.000 0.861 71 R HN 0.164 nan 8.270 nan 0.000 0.433 72 Y N -0.058 120.267 120.300 0.041 0.000 2.526 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.355 176.420 175.900 0.276 0.000 1.156 72 Y CA -0.111 58.038 58.100 0.081 0.000 1.419 72 Y CB 0.183 38.675 38.460 0.053 0.000 1.250 72 Y HN 0.019 nan 8.280 nan 0.000 0.540 73 W N 0.342 121.694 121.300 0.087 0.000 2.941 73 W HA 0.464 5.124 4.660 0.000 0.000 0.352 73 W C -0.429 175.997 176.519 -0.155 0.000 1.368 73 W CA -1.459 55.847 57.345 -0.065 0.000 1.232 73 W CB 0.334 29.743 29.460 -0.084 0.000 1.586 73 W HN 0.136 nan 8.180 nan 0.000 0.649 74 T N 2.367 116.807 114.554 -0.189 0.000 2.771 74 T HA 0.279 4.629 4.350 0.000 0.000 0.291 74 T C 0.149 174.667 174.700 -0.303 0.000 0.954 74 T CA -0.517 61.323 62.100 -0.433 0.000 1.045 74 T CB 0.379 68.693 68.868 -0.924 0.000 0.917 74 T HN 0.233 nan 8.240 nan 0.000 0.484 75 M N 4.437 124.016 119.600 -0.035 0.000 2.238 75 M HA 0.126 4.606 4.480 0.000 0.000 0.350 75 M C -0.301 176.203 176.300 0.339 0.000 1.321 75 M CA -0.282 55.108 55.300 0.151 0.000 1.097 75 M CB 0.430 33.096 32.600 0.109 0.000 1.713 75 M HN 0.709 nan 8.290 nan 0.000 0.455 76 W N 8.853 130.338 121.300 0.308 0.000 2.416 76 W HA 0.196 4.856 4.660 0.000 0.000 0.318 76 W C -0.126 176.502 176.519 0.181 0.000 1.150 76 W CA -0.250 57.295 57.345 0.334 0.000 1.392 76 W CB 0.403 30.023 29.460 0.266 0.000 1.311 76 W HN 0.909 nan 8.180 nan 0.000 0.436 77 K N 1.738 121.923 120.400 -0.360 0.000 1.751 77 K HA -0.301 4.019 4.320 0.000 0.000 0.134 77 K C -0.364 176.192 176.600 -0.074 0.000 1.167 77 K CA 1.458 57.556 56.287 -0.315 0.000 0.330 77 K CB -1.376 30.861 32.500 -0.439 0.000 0.663 77 K HN 0.524 nan 8.250 nan 0.000 0.817 78 L N 1.108 122.310 121.223 -0.036 0.000 2.309 78 L HA 0.486 4.826 4.340 0.000 0.000 0.261 78 L C -2.418 174.420 176.870 -0.053 0.000 1.021 78 L CA -2.297 52.547 54.840 0.007 0.000 0.823 78 L CB 1.843 43.939 42.059 0.062 0.000 1.366 78 L HN 0.329 nan 8.230 nan 0.000 0.423 79 P HA 0.087 nan 4.420 nan 0.000 0.265 79 P C -0.642 176.288 177.300 -0.617 0.000 1.193 79 P CA 0.275 63.135 63.100 -0.400 0.000 0.765 79 P CB 0.308 31.592 31.700 -0.693 0.000 0.823 80 M N 3.319 122.736 119.600 -0.305 0.000 3.436 80 M HA 0.195 4.675 4.480 0.000 0.000 0.240 80 M C -0.409 175.826 176.300 -0.109 0.000 1.469 80 M CA -0.145 55.070 55.300 -0.141 0.000 1.622 80 M CB -0.892 31.701 32.600 -0.011 0.000 1.098 80 M HN 0.176 nan 8.290 nan 0.000 0.568 81 F N 0.923 120.929 119.950 0.094 0.000 2.607 81 F HA 0.243 4.770 4.527 0.000 0.000 0.374 81 F C 1.668 177.507 175.800 0.065 0.000 1.104 81 F CA 0.912 58.961 58.000 0.081 0.000 1.296 81 F CB -0.113 38.923 39.000 0.060 0.000 1.085 81 F HN 0.788 nan 8.300 nan 0.000 0.584 82 G N 1.129 110.075 108.800 0.243 0.000 2.166 82 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 82 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 82 G C 0.241 175.203 174.900 0.102 0.000 0.986 82 G CA -0.095 45.093 45.100 0.146 0.000 0.683 82 G HN 1.022 nan 8.290 nan 0.000 0.527 83 C N 1.075 120.432 119.300 0.096 0.000 2.627 83 C HA 0.640 5.100 4.460 0.000 0.000 0.404 83 C C 1.543 176.564 174.990 0.053 0.000 1.340 83 C CA -0.187 58.872 59.018 0.068 0.000 1.758 83 C CB -0.419 27.357 27.740 0.060 0.000 2.501 83 C HN 0.492 nan 8.230 nan 0.000 0.588 84 R N 2.896 123.421 120.500 0.043 0.000 2.629 84 R HA 0.237 4.577 4.340 0.000 0.000 0.386 84 R C -0.838 175.477 176.300 0.026 0.000 1.071 84 R CA -0.198 55.919 56.100 0.028 0.000 1.104 84 R CB 0.238 30.553 30.300 0.024 0.000 1.370 84 R HN 0.704 nan 8.270 nan 0.000 0.574 85 D N 0.679 121.099 120.400 0.033 0.000 2.575 85 D HA 0.239 4.879 4.640 0.000 0.000 0.250 85 D C -2.060 174.263 176.300 0.039 0.000 1.279 85 D CA -2.294 51.726 54.000 0.033 0.000 0.925 85 D CB 2.307 43.127 40.800 0.034 0.000 1.261 85 D HN -0.227 nan 8.370 nan 0.000 0.567 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.746 179.073 177.300 0.045 0.000 1.150 86 P CA 0.977 64.105 63.100 0.047 0.000 0.837 86 P CB 0.184 31.911 31.700 0.045 0.000 0.786 87 M N -0.941 118.682 119.600 0.038 0.000 2.149 87 M HA -0.180 4.300 4.480 0.000 0.000 0.261 87 M C 2.203 178.526 176.300 0.039 0.000 1.064 87 M CA 1.616 56.937 55.300 0.035 0.000 1.102 87 M CB -1.778 30.840 32.600 0.028 0.000 1.369 87 M HN 0.078 nan 8.290 nan 0.000 0.408 88 Q N -0.197 119.629 119.800 0.043 0.000 2.096 88 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 88 Q C 2.075 178.111 176.000 0.059 0.000 0.982 88 Q CA 1.655 57.489 55.803 0.052 0.000 0.850 88 Q CB 0.105 28.874 28.738 0.053 0.000 0.901 88 Q HN 0.362 nan 8.270 nan 0.000 0.422 89 V N 0.671 120.618 119.914 0.056 0.000 2.270 89 V HA -0.279 3.841 4.120 0.000 0.000 0.245 89 V C 2.235 178.356 176.094 0.044 0.000 1.043 89 V CA 1.563 63.897 62.300 0.056 0.000 1.014 89 V CB -0.588 31.270 31.823 0.057 0.000 0.645 89 V HN 0.398 nan 8.190 nan 0.000 0.447 90 L N -0.489 120.759 121.223 0.041 0.000 2.079 90 L HA -0.210 4.130 4.340 0.000 0.000 0.210 90 L C 2.818 179.698 176.870 0.016 0.000 1.081 90 L CA 1.713 56.571 54.840 0.029 0.000 0.752 90 L CB -0.635 41.443 42.059 0.032 0.000 0.896 90 L HN 0.263 nan 8.230 nan 0.000 0.433 91 R N -0.419 120.097 120.500 0.028 0.000 2.115 91 R HA -0.126 4.214 4.340 0.000 0.000 0.230 91 R C 2.182 178.504 176.300 0.036 0.000 1.111 91 R CA 0.862 56.980 56.100 0.029 0.000 0.976 91 R CB -0.123 30.203 30.300 0.042 0.000 0.870 91 R HN 0.341 nan 8.270 nan 0.000 0.445 92 E N 0.732 120.967 120.200 0.059 0.000 2.152 92 E HA -0.111 4.239 4.350 0.000 0.000 0.192 92 E C 2.022 178.572 176.600 -0.082 0.000 0.983 92 E CA 0.829 57.283 56.400 0.091 0.000 0.818 92 E CB -0.056 29.757 29.700 0.189 0.000 0.758 92 E HN 0.378 nan 8.360 nan 0.000 0.467 93 I N 0.473 120.994 120.570 -0.081 0.000 2.226 93 I HA -0.253 3.917 4.170 0.000 0.000 0.245 93 I C 2.391 178.402 176.117 -0.176 0.000 1.100 93 I CA 0.752 61.966 61.300 -0.144 0.000 1.374 93 I CB -0.331 37.625 38.000 -0.073 0.000 1.057 93 I HN -0.065 nan 8.210 nan 0.000 0.413 94 V N 1.103 120.952 119.914 -0.107 0.000 2.261 94 V HA -0.321 3.799 4.120 0.000 0.000 0.246 94 V C 2.748 178.758 176.094 -0.139 0.000 1.047 94 V CA 2.136 64.377 62.300 -0.099 0.000 1.015 94 V CB -1.062 30.733 31.823 -0.047 0.000 0.642 94 V HN 0.510 nan 8.190 nan 0.000 0.446 95 A N -1.101 121.651 122.820 -0.113 0.000 1.902 95 A HA -0.299 4.021 4.320 0.000 0.000 0.217 95 A C 2.430 179.791 177.584 -0.370 0.000 1.181 95 A CA 2.186 54.174 52.037 -0.082 0.000 0.623 95 A CB -1.187 17.901 19.000 0.146 0.000 0.818 95 A HN 0.635 nan 8.150 nan 0.000 0.443 96 C N -0.099 118.707 119.300 -0.822 0.000 2.453 96 C HA -0.091 4.369 4.460 0.000 0.000 0.277 96 C C 3.166 177.723 174.990 -0.722 0.000 1.262 96 C CA 2.231 60.337 59.018 -1.520 0.000 1.718 96 C CB -1.434 25.311 27.740 -1.658 0.000 2.031 96 C HN 0.734 nan 8.230 nan 0.000 0.480 97 T N -1.299 112.994 114.554 -0.436 0.000 2.915 97 T HA -0.150 4.200 4.350 0.000 0.000 0.269 97 T C 1.899 176.475 174.700 -0.207 0.000 1.071 97 T CA 1.599 63.544 62.100 -0.258 0.000 1.132 97 T CB -0.477 68.280 68.868 -0.185 0.000 0.878 97 T HN 0.706 nan 8.240 nan 0.000 0.479 98 K N 1.357 121.628 120.400 -0.215 0.000 2.062 98 K HA 0.136 4.456 4.320 0.000 0.000 0.205 98 K C 2.632 179.113 176.600 -0.199 0.000 1.051 98 K CA 1.021 57.210 56.287 -0.163 0.000 0.941 98 K CB -0.505 31.924 32.500 -0.117 0.000 0.719 98 K HN 0.384 nan 8.250 nan 0.000 0.440 99 A N 0.401 123.065 122.820 -0.260 0.000 1.930 99 A HA -0.046 4.274 4.320 0.000 0.000 0.217 99 A C 0.624 177.797 177.584 -0.685 0.000 1.175 99 A CA 0.956 52.755 52.037 -0.397 0.000 0.627 99 A CB -0.145 18.705 19.000 -0.250 0.000 0.815 99 A HN 0.286 nan 8.150 nan 0.000 0.443 100 F N -0.431 119.357 119.950 -0.271 0.000 2.531 100 F HA 0.310 4.838 4.527 0.000 0.000 0.333 100 F C -1.712 173.969 175.800 -0.199 0.000 1.292 100 F CA -1.790 56.068 58.000 -0.237 0.000 1.184 100 F CB 1.509 40.285 39.000 -0.373 0.000 1.426 100 F HN 0.095 nan 8.300 nan 0.000 0.559 101 P HA -0.096 nan 4.420 nan 0.000 0.226 101 P C 0.366 177.626 177.300 -0.066 0.000 1.153 101 P CA 1.292 64.347 63.100 -0.075 0.000 0.777 101 P CB 0.454 32.105 31.700 -0.081 0.000 0.794 102 D N -0.770 119.614 120.400 -0.028 0.000 2.395 102 D HA 0.239 4.879 4.640 0.000 0.000 0.213 102 D C 0.711 176.970 176.300 -0.067 0.000 1.110 102 D CA -0.018 53.954 54.000 -0.048 0.000 0.835 102 D CB 0.642 41.436 40.800 -0.010 0.000 0.965 102 D HN 0.112 nan 8.370 nan 0.000 0.505 103 A N 0.172 122.967 122.820 -0.042 0.000 2.282 103 A HA 0.482 4.802 4.320 0.000 0.000 0.319 103 A C -0.724 176.749 177.584 -0.186 0.000 1.121 103 A CA -0.466 51.540 52.037 -0.052 0.000 0.836 103 A CB 0.576 19.615 19.000 0.066 0.000 1.146 103 A HN -0.012 nan 8.150 nan 0.000 0.494 104 Y N 0.371 120.541 120.300 -0.216 0.000 2.359 104 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 104 Y C 0.320 176.147 175.900 -0.122 0.000 1.143 104 Y CA 0.501 58.447 58.100 -0.257 0.000 1.318 104 Y CB 1.001 39.213 38.460 -0.413 0.000 1.234 104 Y HN 0.325 nan 8.280 nan 0.000 0.522 105 V N 4.786 124.779 119.914 0.131 0.000 2.656 105 V HA 0.608 4.728 4.120 0.000 0.000 0.307 105 V C -0.632 175.577 176.094 0.192 0.000 1.051 105 V CA -1.193 61.221 62.300 0.191 0.000 0.893 105 V CB 1.933 33.763 31.823 0.010 0.000 0.999 105 V HN 0.783 nan 8.190 nan 0.000 0.426 106 R N 3.653 124.284 120.500 0.218 0.000 2.686 106 R HA 0.821 5.161 4.340 0.000 0.000 0.283 106 R C -1.695 174.516 176.300 -0.149 0.000 0.978 106 R CA -0.872 55.214 56.100 -0.023 0.000 0.897 106 R CB 2.183 32.413 30.300 -0.116 0.000 1.192 106 R HN 0.557 nan 8.270 nan 0.000 0.457 107 L N 3.857 124.852 121.223 -0.380 0.000 2.275 107 L HA 0.497 4.837 4.340 0.000 0.000 0.288 107 L C -0.559 176.028 176.870 -0.472 0.000 1.046 107 L CA -0.331 54.248 54.840 -0.435 0.000 0.805 107 L CB 1.605 43.306 42.059 -0.597 0.000 1.193 107 L HN 0.659 nan 8.230 nan 0.000 0.426 108 V N 2.360 122.066 119.914 -0.347 0.000 3.126 108 V HA 1.071 5.191 4.120 0.000 0.000 0.314 108 V C -0.611 175.217 176.094 -0.444 0.000 1.138 108 V CA -0.207 61.844 62.300 -0.416 0.000 1.034 108 V CB 1.486 33.011 31.823 -0.496 0.000 1.075 108 V HN 1.169 nan 8.190 nan 0.000 0.442 109 A N 1.407 123.901 122.820 -0.544 0.000 2.488 109 A HA 0.894 5.214 4.320 0.000 0.000 0.298 109 A C -1.465 175.763 177.584 -0.595 0.000 1.044 109 A CA -0.421 51.355 52.037 -0.435 0.000 0.693 109 A CB 1.362 20.312 19.000 -0.084 0.000 1.272 109 A HN 0.855 nan 8.150 nan 0.000 0.402 110 F N 1.083 120.994 119.950 -0.065 0.000 2.450 110 F HA 0.513 5.040 4.527 0.000 0.000 0.332 110 F C 0.272 176.031 175.800 -0.069 0.000 1.093 110 F CA -0.557 57.391 58.000 -0.087 0.000 1.003 110 F CB 1.744 40.738 39.000 -0.010 0.000 1.151 110 F HN 0.556 nan 8.300 nan 0.000 0.474 111 D N 1.817 122.245 120.400 0.046 0.000 2.280 111 D HA 0.103 4.743 4.640 0.000 0.000 0.236 111 D C 0.534 176.924 176.300 0.150 0.000 1.082 111 D CA -0.402 53.655 54.000 0.095 0.000 0.834 111 D CB 0.804 41.568 40.800 -0.061 0.000 1.100 111 D HN 0.566 nan 8.370 nan 0.000 0.486 112 N N 3.367 122.178 118.700 0.186 0.000 2.422 112 N HA -0.116 4.624 4.740 0.000 0.000 0.181 112 N C 0.806 176.371 175.510 0.091 0.000 1.080 112 N CA 0.517 53.646 53.050 0.131 0.000 0.893 112 N CB 0.178 38.751 38.487 0.142 0.000 0.973 112 N HN 0.375 nan 8.380 nan 0.000 0.456 113 Q N 1.173 121.035 119.800 0.103 0.000 2.033 113 Q HA 0.086 4.426 4.340 0.000 0.000 0.196 113 Q C 1.463 177.498 176.000 0.058 0.000 0.970 113 Q CA 1.116 56.965 55.803 0.077 0.000 0.828 113 Q CB -0.103 28.689 28.738 0.090 0.000 0.895 113 Q HN 0.483 nan 8.270 nan 0.000 0.440 114 K N 0.778 121.214 120.400 0.060 0.000 2.366 114 K HA -0.048 4.272 4.320 0.000 0.000 0.198 114 K C 0.253 176.870 176.600 0.027 0.000 1.044 114 K CA 0.023 56.331 56.287 0.036 0.000 0.973 114 K CB 0.126 32.641 32.500 0.024 0.000 0.767 114 K HN 0.189 nan 8.250 nan 0.000 0.475 115 Q N 0.858 120.681 119.800 0.038 0.000 2.453 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.350 115 Q C -1.686 174.333 176.000 0.031 0.000 1.447 115 Q CA 0.116 55.938 55.803 0.030 0.000 0.968 115 Q CB -0.936 27.809 28.738 0.011 0.000 1.175 115 Q HN 0.105 nan 8.270 nan 0.000 0.354 116 V N 1.612 121.559 119.914 0.056 0.000 3.098 116 V HA 0.276 4.396 4.120 0.000 0.000 0.294 116 V C -0.961 175.196 176.094 0.105 0.000 1.351 116 V CA -0.459 61.878 62.300 0.061 0.000 0.999 116 V CB 2.130 33.952 31.823 -0.003 0.000 1.104 116 V HN 0.525 nan 8.190 nan 0.000 0.438 117 Q N 3.190 123.081 119.800 0.152 0.000 2.274 117 Q HA 0.187 4.527 4.340 0.000 0.000 0.280 117 Q C 0.305 176.180 176.000 -0.208 0.000 1.047 117 Q CA 0.642 56.420 55.803 -0.040 0.000 0.907 117 Q CB 0.822 29.496 28.738 -0.106 0.000 1.171 117 Q HN 0.776 nan 8.270 nan 0.000 0.381 118 I N 4.324 124.664 120.570 -0.383 0.000 4.057 118 I HA 0.132 4.302 4.170 0.000 0.000 0.334 118 I C -0.557 175.296 176.117 -0.440 0.000 1.308 118 I CA 0.044 61.033 61.300 -0.518 0.000 1.125 118 I CB 0.536 37.925 38.000 -1.018 0.000 1.034 118 I HN 0.796 nan 8.210 nan 0.000 0.401 119 M N -1.288 118.112 119.600 -0.333 0.000 2.790 119 M HA 0.749 5.229 4.480 0.000 0.000 0.272 119 M C -0.928 175.271 176.300 -0.168 0.000 1.168 119 M CA -0.399 54.803 55.300 -0.163 0.000 0.829 119 M CB 1.367 33.977 32.600 0.016 0.000 1.675 119 M HN -0.201 nan 8.290 nan 0.000 0.505 120 G N 1.095 109.854 108.800 -0.068 0.000 2.473 120 G HA2 0.641 4.601 3.960 0.000 0.000 0.298 120 G HA3 0.641 4.601 3.960 0.000 0.000 0.298 120 G C -2.038 172.893 174.900 0.051 0.000 1.575 120 G CA -0.467 44.551 45.100 -0.137 0.000 0.846 120 G HN 1.818 nan 8.290 nan 0.000 0.585 121 F N -0.307 119.636 119.950 -0.012 0.000 2.719 121 F HA 0.768 5.295 4.527 0.000 0.000 0.309 121 F C -1.290 174.537 175.800 0.045 0.000 1.138 121 F CA -1.602 56.435 58.000 0.062 0.000 0.943 121 F CB 1.334 40.483 39.000 0.248 0.000 1.304 121 F HN 0.564 nan 8.300 nan 0.000 0.445 122 L N 2.685 124.053 121.223 0.242 0.000 2.410 122 L HA 0.490 4.830 4.340 0.000 0.000 0.273 122 L C 0.637 177.596 176.870 0.149 0.000 1.152 122 L CA 0.150 55.031 54.840 0.069 0.000 0.855 122 L CB 1.560 43.567 42.059 -0.087 0.000 1.129 122 L HN 0.809 nan 8.230 nan 0.000 0.463 123 V N 1.023 120.960 119.914 0.038 0.000 3.604 123 V HA 0.365 4.485 4.120 0.000 0.000 0.277 123 V C 0.151 176.232 176.094 -0.021 0.000 1.399 123 V CA 0.116 62.449 62.300 0.055 0.000 1.034 123 V CB -0.288 31.545 31.823 0.017 0.000 0.824 123 V HN 0.854 nan 8.190 nan 0.000 0.439 124 Q N 1.600 121.358 119.800 -0.070 0.000 2.320 124 Q HA 0.559 4.899 4.340 0.000 0.000 0.272 124 Q C -1.278 174.582 176.000 -0.233 0.000 1.023 124 Q CA -0.759 54.963 55.803 -0.134 0.000 0.855 124 Q CB 2.663 31.324 28.738 -0.128 0.000 1.367 124 Q HN 0.706 nan 8.270 nan 0.000 0.406 125 R N 1.860 122.159 120.500 -0.335 0.000 2.803 125 R HA 0.727 5.067 4.340 0.000 0.000 0.276 125 R C -2.716 173.285 176.300 -0.499 0.000 0.978 125 R CA -1.944 53.788 56.100 -0.614 0.000 0.939 125 R CB 1.390 31.349 30.300 -0.569 0.000 1.179 125 R HN 0.311 nan 8.270 nan 0.000 0.472 126 P HA 0.002 nan 4.420 nan 0.000 0.265 126 P C -0.280 176.924 177.300 -0.160 0.000 1.193 126 P CA -0.231 62.681 63.100 -0.314 0.000 0.765 126 P CB 0.634 32.161 31.700 -0.290 0.000 0.823 127 K N 0.812 121.163 120.400 -0.082 0.000 2.360 127 K HA -0.078 4.242 4.320 0.000 0.000 0.201 127 K C 1.196 177.820 176.600 0.039 0.000 1.046 127 K CA 1.539 57.822 56.287 -0.006 0.000 0.945 127 K CB -1.050 31.445 32.500 -0.009 0.000 0.750 127 K HN 0.528 nan 8.250 nan 0.000 0.464 128 T N -1.111 113.455 114.554 0.021 0.000 3.113 128 T HA 0.204 4.554 4.350 0.000 0.000 0.256 128 T C 0.989 175.748 174.700 0.098 0.000 1.131 128 T CA -0.007 62.120 62.100 0.046 0.000 1.074 128 T CB -0.060 68.824 68.868 0.027 0.000 0.944 128 T HN 0.233 nan 8.240 nan 0.000 0.516 129 A N 1.597 124.507 122.820 0.150 0.000 2.524 129 A HA 0.427 4.747 4.320 0.000 0.000 0.250 129 A C 1.045 178.828 177.584 0.332 0.000 1.078 129 A CA -0.396 51.816 52.037 0.293 0.000 0.761 129 A CB 0.017 19.228 19.000 0.351 0.000 1.012 129 A HN 0.518 nan 8.150 nan 0.000 0.500 130 R N 1.100 121.728 120.500 0.212 0.000 2.572 130 R HA 0.063 4.403 4.340 0.000 0.000 0.370 130 R C -0.479 175.839 176.300 0.030 0.000 1.005 130 R CA 0.333 56.456 56.100 0.038 0.000 1.146 130 R CB 0.560 30.868 30.300 0.013 0.000 1.390 130 R HN 0.870 nan 8.270 nan 0.000 0.553 131 D N 0.313 120.834 120.400 0.202 0.000 2.388 131 D HA 0.001 4.641 4.640 0.000 0.000 0.221 131 D C 0.170 176.613 176.300 0.238 0.000 1.133 131 D CA -0.291 53.812 54.000 0.172 0.000 0.831 131 D CB -0.239 40.675 40.800 0.189 0.000 0.962 131 D HN 0.156 nan 8.370 nan 0.000 0.502 132 F N -1.260 118.735 119.950 0.075 0.000 2.603 132 F HA 0.721 5.248 4.527 0.000 0.000 0.317 132 F C -0.720 175.079 175.800 -0.001 0.000 1.066 132 F CA -1.210 56.826 58.000 0.060 0.000 0.941 132 F CB 1.405 40.488 39.000 0.138 0.000 1.291 132 F HN -0.377 nan 8.300 nan 0.000 0.472 133 Q N 2.665 122.454 119.800 -0.017 0.000 2.309 133 Q HA 0.466 4.806 4.340 0.000 0.000 0.264 133 Q C -2.617 173.383 176.000 0.001 0.000 1.008 133 Q CA -2.145 53.569 55.803 -0.147 0.000 0.853 133 Q CB 2.029 30.654 28.738 -0.188 0.000 1.314 133 Q HN 0.478 nan 8.270 nan 0.000 0.448 134 P HA 0.057 nan 4.420 nan 0.000 0.271 134 P C 0.067 177.360 177.300 -0.011 0.000 1.218 134 P CA 0.115 63.232 63.100 0.028 0.000 0.780 134 P CB 0.726 32.422 31.700 -0.007 0.000 0.901 135 A N 3.843 126.678 122.820 0.024 0.000 1.915 135 A HA -0.275 4.045 4.320 0.000 0.000 0.220 135 A C 1.778 179.358 177.584 -0.007 0.000 1.198 135 A CA 2.369 54.419 52.037 0.022 0.000 0.647 135 A CB -1.440 17.595 19.000 0.057 0.000 0.825 135 A HN 0.765 nan 8.150 nan 0.000 0.456 136 N N -1.060 117.635 118.700 -0.009 0.000 2.515 136 N HA -0.062 4.678 4.740 0.000 0.000 0.185 136 N C 0.814 176.292 175.510 -0.054 0.000 1.109 136 N CA 0.993 54.033 53.050 -0.017 0.000 0.903 136 N CB -0.139 38.345 38.487 -0.006 0.000 0.969 136 N HN 0.491 nan 8.380 nan 0.000 0.450 137 K N 0.180 120.525 120.400 -0.093 0.000 2.414 137 K HA 0.258 4.578 4.320 0.000 0.000 0.204 137 K C 1.034 177.498 176.600 -0.227 0.000 1.026 137 K CA -0.268 55.940 56.287 -0.132 0.000 1.108 137 K CB 0.652 33.079 32.500 -0.122 0.000 0.855 137 K HN 0.171 nan 8.250 nan 0.000 0.517 138 R N 0.697 121.011 120.500 -0.309 0.000 2.193 138 R HA -0.007 4.333 4.340 0.000 0.000 0.213 138 R C 0.904 176.724 176.300 -0.799 0.000 1.055 138 R CA 0.677 56.383 56.100 -0.656 0.000 0.995 138 R CB 0.222 30.026 30.300 -0.827 0.000 0.893 138 R HN 0.049 nan 8.270 nan 0.000 0.459 139 S N -0.362 115.117 115.700 -0.370 0.000 2.566 139 S HA 0.615 5.085 4.470 0.000 0.000 0.298 139 S C -0.131 174.420 174.600 -0.081 0.000 1.083 139 S CA -0.920 57.191 58.200 -0.148 0.000 0.978 139 S CB 2.286 65.546 63.200 0.100 0.000 1.073 139 S HN 0.003 nan 8.310 nan 0.000 0.491 140 V N 0.000 119.891 119.914 -0.039 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556