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 2b34_1_A DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVcDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVcVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.659 177.584 0.124 0.000 1.274 8 A CA 0.000 52.089 52.037 0.087 0.000 0.836 8 A CB 0.000 19.053 19.000 0.088 0.000 0.831 9 R N 2.551 123.094 120.500 0.072 0.000 2.287 9 R HA 0.399 4.738 4.340 -0.002 0.000 0.316 9 R C 0.080 176.379 176.300 -0.003 0.000 1.050 9 R CA -0.608 55.516 56.100 0.040 0.000 0.983 9 R CB 0.226 30.538 30.300 0.021 0.000 1.140 9 R HN 0.874 nan 8.270 nan 0.000 0.528 10 I N 0.526 121.062 120.570 -0.057 0.000 2.588 10 I HA 0.228 4.397 4.170 -0.002 0.000 0.283 10 I C 0.060 176.128 176.117 -0.083 0.000 1.119 10 I CA -0.489 60.727 61.300 -0.140 0.000 1.419 10 I CB 0.371 38.178 38.000 -0.322 0.000 1.394 10 I HN 0.418 nan 8.210 nan 0.000 0.562 11 N N 4.336 122.998 118.700 -0.064 0.000 2.647 11 N HA 0.547 5.286 4.740 -0.002 0.000 0.266 11 N C -2.608 172.883 175.510 -0.031 0.000 1.373 11 N CA -2.224 50.803 53.050 -0.038 0.000 0.807 11 N CB 1.074 39.558 38.487 -0.005 0.000 1.513 11 N HN 0.161 nan 8.380 nan 0.000 0.505 12 P HA -0.091 nan 4.420 nan 0.000 0.223 12 P C 0.669 177.977 177.300 0.013 0.000 1.144 12 P CA 1.622 64.724 63.100 0.003 0.000 0.783 12 P CB -0.018 31.702 31.700 0.034 0.000 0.771 13 T N -4.794 109.770 114.554 0.016 0.000 3.065 13 T HA 0.024 4.373 4.350 -0.002 0.000 0.252 13 T C 1.125 175.832 174.700 0.012 0.000 1.099 13 T CA 0.325 62.436 62.100 0.018 0.000 1.063 13 T CB -0.690 68.192 68.868 0.023 0.000 0.948 13 T HN 0.092 nan 8.240 nan 0.000 0.506 14 N N 0.343 119.043 118.700 0.000 0.000 2.200 14 N HA 0.221 4.960 4.740 -0.002 0.000 0.224 14 N C -0.557 174.945 175.510 -0.014 0.000 1.179 14 N CA -0.542 52.506 53.050 -0.003 0.000 0.877 14 N CB 0.558 39.043 38.487 -0.004 0.000 1.072 14 N HN 0.192 nan 8.380 nan 0.000 0.519 15 S N -0.312 115.377 115.700 -0.018 0.000 2.566 15 S HA 0.893 5.362 4.470 -0.002 0.000 0.298 15 S C -0.995 173.610 174.600 0.009 0.000 1.083 15 S CA -0.690 57.490 58.200 -0.033 0.000 0.978 15 S CB 1.944 65.098 63.200 -0.077 0.000 1.073 15 S HN 0.470 nan 8.310 nan 0.000 0.491 16 A N 1.307 124.139 122.820 0.021 0.000 2.435 16 A HA 0.789 5.108 4.320 -0.002 0.000 0.304 16 A C -1.473 176.197 177.584 0.143 0.000 1.064 16 A CA -0.628 51.477 52.037 0.113 0.000 0.727 16 A CB 1.063 20.195 19.000 0.220 0.000 1.284 16 A HN 0.669 nan 8.150 nan 0.000 0.415 17 L N 1.889 123.228 121.223 0.194 0.000 2.264 17 L HA 0.718 5.057 4.340 -0.002 0.000 0.289 17 L C -1.682 175.416 176.870 0.380 0.000 1.044 17 L CA -0.198 54.763 54.840 0.202 0.000 0.807 17 L CB 0.154 42.271 42.059 0.096 0.000 1.192 17 L HN 0.483 nan 8.230 nan 0.000 0.425 18 F N 5.118 125.083 119.950 0.024 0.000 2.404 18 F HA 0.457 4.983 4.527 -0.002 0.000 0.354 18 F C -0.072 175.742 175.800 0.023 0.000 1.122 18 F CA -0.770 57.250 58.000 0.034 0.000 1.080 18 F CB 1.722 40.751 39.000 0.048 0.000 1.131 18 F HN 0.103 nan 8.300 nan 0.000 0.471 19 V N 3.931 123.894 119.914 0.081 0.000 2.311 19 V HA 0.207 4.326 4.120 -0.002 0.000 0.275 19 V C -0.238 175.871 176.094 0.026 0.000 1.022 19 V CA -0.856 61.468 62.300 0.041 0.000 0.830 19 V CB 1.046 32.870 31.823 0.001 0.000 1.012 19 V HN 0.904 nan 8.190 nan 0.000 0.452 20 c N 4.493 123.121 118.600 0.045 0.000 2.264 20 c HA 0.626 5.195 4.570 -0.002 0.000 0.324 20 c C 0.525 174.611 174.090 -0.006 0.000 1.267 20 c CA -0.502 55.848 56.329 0.036 0.000 1.618 20 c CB -0.569 41.985 42.510 0.073 0.000 2.278 20 c HN 0.968 nan 8.230 nan 0.000 0.499 21 D N 2.527 122.937 120.400 0.017 0.000 2.870 21 D HA -0.180 4.459 4.640 -0.002 0.000 0.228 21 D C -0.039 176.233 176.300 -0.047 0.000 1.147 21 D CA 0.983 54.991 54.000 0.013 0.000 0.757 21 D CB -1.322 39.465 40.800 -0.022 0.000 1.091 21 D HN 0.833 nan 8.370 nan 0.000 0.429 22 L N 0.721 121.954 121.223 0.016 0.000 2.391 22 L HA 0.105 4.444 4.340 -0.002 0.000 0.249 22 L C 0.986 177.991 176.870 0.225 0.000 1.308 22 L CA 0.354 55.239 54.840 0.076 0.000 1.209 22 L CB -0.117 41.943 42.059 0.003 0.000 1.401 22 L HN -0.026 nan 8.230 nan 0.000 0.416 23 Q N -0.006 120.013 119.800 0.366 0.000 2.297 23 Q HA 0.225 4.564 4.340 -0.002 0.000 0.269 23 Q C 0.610 176.843 176.000 0.388 0.000 1.051 23 Q CA -0.720 55.307 55.803 0.374 0.000 0.869 23 Q CB 1.840 30.789 28.738 0.352 0.000 1.346 23 Q HN 0.288 nan 8.270 nan 0.000 0.457 24 E N 0.689 121.017 120.200 0.213 0.000 2.070 24 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 24 E C 1.141 177.732 176.600 -0.015 0.000 1.004 24 E CA 1.074 57.543 56.400 0.115 0.000 0.805 24 E CB 0.152 29.894 29.700 0.070 0.000 0.744 24 E HN 0.279 nan 8.360 nan 0.000 0.451 25 K N 0.018 120.369 120.400 -0.081 0.000 2.515 25 K HA -0.067 4.252 4.320 -0.002 0.000 0.196 25 K C 1.290 177.688 176.600 -0.336 0.000 1.038 25 K CA 0.620 56.774 56.287 -0.221 0.000 0.967 25 K CB -0.015 32.319 32.500 -0.277 0.000 0.780 25 K HN 0.160 nan 8.250 nan 0.000 0.483 26 F N 0.436 120.252 119.950 -0.223 0.000 2.743 26 F HA 0.086 4.612 4.527 -0.002 0.000 0.297 26 F C 2.157 177.513 175.800 -0.741 0.000 1.131 26 F CA 0.140 57.952 58.000 -0.314 0.000 1.426 26 F CB -0.317 38.605 39.000 -0.129 0.000 1.116 26 F HN -0.055 nan 8.300 nan 0.000 0.583 27 A N -0.010 122.299 122.820 -0.852 0.000 1.927 27 A HA -0.276 4.043 4.320 -0.002 0.000 0.220 27 A C 2.284 179.508 177.584 -0.601 0.000 1.185 27 A CA 2.394 53.644 52.037 -1.312 0.000 0.639 27 A CB -1.049 17.625 19.000 -0.543 0.000 0.820 27 A HN 0.369 nan 8.150 nan 0.000 0.451 28 S N -1.541 113.968 115.700 -0.318 0.000 2.556 28 S HA 0.117 4.586 4.470 -0.002 0.000 0.216 28 S C 0.471 175.001 174.600 -0.116 0.000 0.970 28 S CA 0.364 58.467 58.200 -0.161 0.000 0.912 28 S CB -0.375 62.755 63.200 -0.116 0.000 0.790 28 S HN 0.583 nan 8.310 nan 0.000 0.504 29 N N 1.021 119.652 118.700 -0.116 0.000 2.238 29 N HA 0.396 5.135 4.740 -0.002 0.000 0.235 29 N C -1.129 174.397 175.510 0.028 0.000 1.209 29 N CA -0.229 52.799 53.050 -0.037 0.000 0.879 29 N CB 0.824 39.300 38.487 -0.019 0.000 1.136 29 N HN 0.320 nan 8.380 nan 0.000 0.517 30 I N 0.969 121.560 120.570 0.036 0.000 2.499 30 I HA 0.242 4.411 4.170 -0.002 0.000 0.288 30 I C -0.276 175.904 176.117 0.104 0.000 1.048 30 I CA -0.839 60.538 61.300 0.128 0.000 1.062 30 I CB 1.587 39.778 38.000 0.318 0.000 1.238 30 I HN -0.108 nan 8.210 nan 0.000 0.426 31 K N 6.003 126.416 120.400 0.022 0.000 2.484 31 K HA 0.033 4.352 4.320 -0.002 0.000 0.280 31 K C -0.388 176.305 176.600 0.156 0.000 1.013 31 K CA 0.131 56.378 56.287 -0.068 0.000 1.029 31 K CB -0.110 32.303 32.500 -0.144 0.000 0.902 31 K HN 0.469 nan 8.250 nan 0.000 0.481 32 Y N -0.062 120.321 120.300 0.138 0.000 3.389 32 Y HA -0.289 4.261 4.550 -0.001 0.000 0.213 32 Y C 0.987 176.969 175.900 0.136 0.000 1.272 32 Y CA 0.281 58.459 58.100 0.129 0.000 1.444 32 Y CB -2.790 35.736 38.460 0.110 0.000 1.445 32 Y HN 0.657 nan 8.280 nan 0.000 0.583 33 F N 1.451 121.470 119.950 0.116 0.000 2.069 33 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 33 F C -0.209 175.645 175.800 0.090 0.000 1.113 33 F CA 1.939 59.995 58.000 0.093 0.000 1.214 33 F CB -1.124 37.918 39.000 0.070 0.000 0.978 33 F HN 0.022 nan 8.300 nan 0.000 0.474 34 P HA -0.167 nan 4.420 nan 0.000 0.216 34 P C 1.199 178.500 177.300 0.001 0.000 1.150 34 P CA 1.972 65.113 63.100 0.068 0.000 0.837 34 P CB -0.018 31.758 31.700 0.127 0.000 0.786 35 E N -0.837 119.402 120.200 0.064 0.000 2.051 35 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 35 E C 1.892 178.480 176.600 -0.021 0.000 0.991 35 E CA 0.960 57.387 56.400 0.046 0.000 0.799 35 E CB -0.973 28.794 29.700 0.112 0.000 0.748 35 E HN 0.145 nan 8.360 nan 0.000 0.449 36 I N 0.424 120.969 120.570 -0.042 0.000 2.286 36 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 36 I C 1.725 177.738 176.117 -0.173 0.000 1.115 36 I CA 0.780 62.024 61.300 -0.093 0.000 1.392 36 I CB -0.125 37.828 38.000 -0.078 0.000 1.065 36 I HN 0.157 nan 8.210 nan 0.000 0.418 37 I N -0.077 120.326 120.570 -0.278 0.000 2.163 37 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 37 I C 2.470 178.513 176.117 -0.124 0.000 1.081 37 I CA 1.568 62.715 61.300 -0.254 0.000 1.353 37 I CB -1.812 36.000 38.000 -0.314 0.000 1.054 37 I HN 0.204 nan 8.210 nan 0.000 0.407 38 T N 0.756 115.258 114.554 -0.087 0.000 2.665 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 38 T C 1.868 176.539 174.700 -0.048 0.000 1.035 38 T CA 2.278 64.348 62.100 -0.050 0.000 1.151 38 T CB -0.400 68.452 68.868 -0.028 0.000 0.862 38 T HN 0.365 nan 8.240 nan 0.000 0.438 39 T N 1.568 116.091 114.554 -0.052 0.000 2.857 39 T HA -0.025 4.324 4.350 -0.002 0.000 0.266 39 T C 2.449 177.122 174.700 -0.045 0.000 1.048 39 T CA 1.112 63.185 62.100 -0.045 0.000 1.139 39 T CB -0.323 68.520 68.868 -0.042 0.000 0.874 39 T HN 0.289 nan 8.240 nan 0.000 0.455 40 S N 1.274 116.941 115.700 -0.056 0.000 2.382 40 S HA -0.112 4.357 4.470 -0.002 0.000 0.228 40 S C 2.115 176.691 174.600 -0.040 0.000 1.027 40 S CA 1.034 59.206 58.200 -0.048 0.000 0.991 40 S CB -0.240 62.921 63.200 -0.065 0.000 0.823 40 S HN 0.265 nan 8.310 nan 0.000 0.469 41 R N 1.779 122.251 120.500 -0.046 0.000 2.120 41 R HA 0.065 4.404 4.340 -0.002 0.000 0.234 41 R C 2.126 178.407 176.300 -0.032 0.000 1.123 41 R CA 1.368 57.447 56.100 -0.036 0.000 0.975 41 R CB -0.387 29.892 30.300 -0.035 0.000 0.866 41 R HN 0.329 nan 8.270 nan 0.000 0.446 42 R N -0.445 120.035 120.500 -0.034 0.000 2.081 42 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 42 R C 2.278 178.559 176.300 -0.032 0.000 1.131 42 R CA 1.743 57.822 56.100 -0.035 0.000 0.960 42 R CB -0.471 29.807 30.300 -0.037 0.000 0.856 42 R HN 0.201 nan 8.270 nan 0.000 0.436 43 L N 0.200 121.406 121.223 -0.028 0.000 2.072 43 L HA -0.130 4.209 4.340 -0.002 0.000 0.205 43 L C 2.266 179.126 176.870 -0.016 0.000 1.079 43 L CA 1.158 55.985 54.840 -0.021 0.000 0.752 43 L CB -0.219 41.832 42.059 -0.013 0.000 0.906 43 L HN 0.147 nan 8.230 nan 0.000 0.436 44 I N -0.301 120.260 120.570 -0.016 0.000 2.163 44 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 44 I C 2.056 178.163 176.117 -0.017 0.000 1.085 44 I CA 1.284 62.575 61.300 -0.014 0.000 1.347 44 I CB -0.351 37.638 38.000 -0.018 0.000 1.044 44 I HN 0.291 nan 8.210 nan 0.000 0.408 45 D N 0.898 121.285 120.400 -0.022 0.000 2.117 45 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 45 D C 2.256 178.542 176.300 -0.023 0.000 0.987 45 D CA 1.603 55.590 54.000 -0.023 0.000 0.829 45 D CB -0.251 40.532 40.800 -0.028 0.000 0.961 45 D HN 0.360 nan 8.370 nan 0.000 0.460 46 A N 1.062 123.866 122.820 -0.028 0.000 1.902 46 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 46 A C 2.318 179.890 177.584 -0.021 0.000 1.181 46 A CA 2.296 54.315 52.037 -0.031 0.000 0.623 46 A CB -0.705 18.272 19.000 -0.039 0.000 0.818 46 A HN 0.241 nan 8.150 nan 0.000 0.443 47 A N -0.453 122.358 122.820 -0.014 0.000 1.902 47 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 47 A C 2.267 179.850 177.584 -0.000 0.000 1.181 47 A CA 1.672 53.706 52.037 -0.004 0.000 0.623 47 A CB -0.500 18.503 19.000 0.005 0.000 0.818 47 A HN 0.550 nan 8.150 nan 0.000 0.443 48 R N -0.413 120.084 120.500 -0.005 0.000 2.073 48 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 48 R C 1.854 178.155 176.300 0.002 0.000 1.134 48 R CA 1.662 57.760 56.100 -0.003 0.000 0.952 48 R CB -0.306 29.989 30.300 -0.009 0.000 0.850 48 R HN 0.427 nan 8.270 nan 0.000 0.433 49 I N 1.248 121.818 120.570 -0.000 0.000 2.226 49 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 49 I C 2.025 178.157 176.117 0.026 0.000 1.100 49 I CA 1.424 62.728 61.300 0.008 0.000 1.374 49 I CB -0.748 37.251 38.000 -0.002 0.000 1.057 49 I HN 0.277 nan 8.210 nan 0.000 0.413 50 L N 0.050 121.285 121.223 0.021 0.000 2.611 50 L HA 0.120 4.459 4.340 -0.002 0.000 0.229 50 L C 0.771 177.663 176.870 0.036 0.000 1.137 50 L CA -0.014 54.849 54.840 0.038 0.000 0.901 50 L CB -0.225 41.839 42.059 0.008 0.000 1.098 50 L HN 0.143 nan 8.230 nan 0.000 0.456 51 S N 0.546 116.261 115.700 0.025 0.000 3.641 51 S HA -0.164 4.305 4.470 -0.002 0.000 0.346 51 S C 0.284 174.898 174.600 0.023 0.000 1.074 51 S CA 0.369 58.583 58.200 0.023 0.000 1.026 51 S CB -1.728 61.488 63.200 0.027 0.000 0.908 51 S HN 0.322 nan 8.310 nan 0.000 0.479 52 I N 1.976 122.557 120.570 0.019 0.000 2.371 52 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 52 I C -1.981 174.156 176.117 0.033 0.000 1.028 52 I CA -2.396 58.918 61.300 0.023 0.000 1.345 52 I CB 0.851 38.859 38.000 0.013 0.000 1.407 52 I HN -0.079 nan 8.210 nan 0.000 0.501 53 P HA 0.024 nan 4.420 nan 0.000 0.262 53 P C -0.831 176.514 177.300 0.075 0.000 1.182 53 P CA 0.221 63.356 63.100 0.058 0.000 0.761 53 P CB 0.341 32.090 31.700 0.082 0.000 0.795 54 T N 4.489 119.066 114.554 0.038 0.000 2.829 54 T HA 0.573 4.922 4.350 -0.002 0.000 0.280 54 T C -0.112 174.558 174.700 -0.049 0.000 0.999 54 T CA -0.379 61.734 62.100 0.021 0.000 0.983 54 T CB 0.712 69.577 68.868 -0.005 0.000 0.968 54 T HN 0.141 nan 8.240 nan 0.000 0.446 55 I N 3.131 123.628 120.570 -0.122 0.000 2.498 55 I HA 0.496 4.664 4.170 -0.002 0.000 0.290 55 I C -0.578 175.359 176.117 -0.300 0.000 1.032 55 I CA -0.916 60.196 61.300 -0.313 0.000 1.073 55 I CB 1.921 39.513 38.000 -0.681 0.000 1.251 55 I HN 0.336 nan 8.210 nan 0.000 0.426 56 V N 4.578 124.336 119.914 -0.260 0.000 2.540 56 V HA 0.565 4.683 4.120 -0.002 0.000 0.302 56 V C 0.235 176.255 176.094 -0.123 0.000 1.035 56 V CA -0.542 61.661 62.300 -0.162 0.000 0.873 56 V CB 2.084 33.834 31.823 -0.121 0.000 0.992 56 V HN 0.907 nan 8.190 nan 0.000 0.428 57 T N 1.129 115.661 114.554 -0.036 0.000 2.918 57 T HA 0.764 5.113 4.350 -0.002 0.000 0.286 57 T C -0.730 174.017 174.700 0.077 0.000 1.026 57 T CA -0.824 61.306 62.100 0.051 0.000 1.031 57 T CB 2.117 71.037 68.868 0.086 0.000 1.046 57 T HN 0.665 nan 8.240 nan 0.000 0.479 58 E N 1.281 121.550 120.200 0.115 0.000 2.224 58 E HA 0.303 4.652 4.350 -0.002 0.000 0.265 58 E C -1.033 175.666 176.600 0.164 0.000 0.878 58 E CA -0.849 55.634 56.400 0.138 0.000 0.759 58 E CB 2.185 31.968 29.700 0.138 0.000 1.164 58 E HN 0.641 nan 8.360 nan 0.000 0.414 59 Q N 2.454 122.379 119.800 0.209 0.000 2.288 59 Q HA 0.019 4.358 4.340 -0.002 0.000 0.258 59 Q C -0.892 175.266 176.000 0.263 0.000 0.957 59 Q CA -0.282 55.676 55.803 0.258 0.000 0.919 59 Q CB 0.180 29.115 28.738 0.329 0.000 1.185 59 Q HN 0.570 nan 8.270 nan 0.000 0.408 60 Y N 5.856 126.210 120.300 0.090 0.000 2.976 60 Y HA -0.218 4.331 4.550 -0.002 0.000 0.209 60 Y C -1.767 174.129 175.900 -0.006 0.000 1.200 60 Y CA 0.628 58.753 58.100 0.042 0.000 0.840 60 Y CB -0.409 38.075 38.460 0.040 0.000 1.185 60 Y HN 0.735 nan 8.280 nan 0.000 0.445 61 P HA -0.191 nan 4.420 nan 0.000 0.228 61 P C 1.336 178.344 177.300 -0.485 0.000 1.151 61 P CA 1.677 64.583 63.100 -0.323 0.000 0.770 61 P CB 0.146 31.679 31.700 -0.278 0.000 0.786 62 K N 0.298 120.320 120.400 -0.629 0.000 2.097 62 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 62 K C 2.111 178.407 176.600 -0.507 0.000 1.050 62 K CA 1.737 57.666 56.287 -0.596 0.000 0.938 62 K CB -0.619 31.454 32.500 -0.712 0.000 0.718 62 K HN 0.128 nan 8.250 nan 0.000 0.442 63 G N -0.431 108.005 108.800 -0.607 0.000 2.709 63 G HA2 0.027 3.986 3.960 -0.002 0.000 0.208 63 G HA3 0.027 3.986 3.960 -0.002 0.000 0.208 63 G C 0.965 175.787 174.900 -0.129 0.000 1.129 63 G CA -0.091 44.917 45.100 -0.154 0.000 0.793 63 G HN 0.119 nan 8.290 nan 0.000 0.524 64 L N 0.581 121.707 121.223 -0.161 0.000 2.693 64 L HA 0.439 4.778 4.340 -0.002 0.000 0.235 64 L C 1.499 178.271 176.870 -0.163 0.000 1.127 64 L CA 0.608 55.344 54.840 -0.172 0.000 0.914 64 L CB -0.084 41.913 42.059 -0.104 0.000 1.193 64 L HN 0.374 nan 8.230 nan 0.000 0.502 65 G N -0.771 107.883 108.800 -0.243 0.000 2.698 65 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.233 65 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.233 65 G C -0.395 174.299 174.900 -0.343 0.000 1.352 65 G CA -0.458 44.464 45.100 -0.297 0.000 0.879 65 G HN 0.241 nan 8.290 nan 0.000 0.567 66 H N -0.432 118.658 119.070 0.033 0.000 2.615 66 H HA 0.534 5.089 4.556 -0.002 0.000 0.346 66 H C 0.634 176.009 175.328 0.078 0.000 1.200 66 H CA 0.156 56.231 56.048 0.046 0.000 1.264 66 H CB 0.685 30.458 29.762 0.018 0.000 1.699 66 H HN 0.658 nan 8.280 nan 0.000 0.567 67 T N 1.611 116.291 114.554 0.210 0.000 2.891 67 T HA -0.016 4.332 4.350 -0.002 0.000 0.296 67 T C 0.711 175.492 174.700 0.135 0.000 1.025 67 T CA -0.164 62.022 62.100 0.144 0.000 1.149 67 T CB -0.091 68.826 68.868 0.082 0.000 1.007 67 T HN 0.210 nan 8.240 nan 0.000 0.528 68 V N 8.071 128.073 119.914 0.147 0.000 2.625 68 V HA -0.044 4.075 4.120 -0.002 0.000 0.305 68 V C -0.942 175.200 176.094 0.079 0.000 1.055 68 V CA -0.767 61.616 62.300 0.137 0.000 1.209 68 V CB 0.419 32.336 31.823 0.157 0.000 0.877 68 V HN 0.800 nan 8.190 nan 0.000 0.489 69 P HA -0.192 nan 4.420 nan 0.000 0.217 69 P C 1.751 179.066 177.300 0.024 0.000 1.162 69 P CA 1.957 65.082 63.100 0.041 0.000 0.901 69 P CB -0.057 31.668 31.700 0.041 0.000 0.793 70 T N -0.543 114.026 114.554 0.025 0.000 2.759 70 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 70 T C 1.753 176.451 174.700 -0.002 0.000 1.042 70 T CA 1.168 63.273 62.100 0.009 0.000 1.140 70 T CB -0.899 67.973 68.868 0.007 0.000 0.864 70 T HN 0.097 nan 8.240 nan 0.000 0.455 71 L N 0.242 121.464 121.223 -0.001 0.000 2.056 71 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 71 L C 2.671 179.534 176.870 -0.011 0.000 1.078 71 L CA 1.269 56.102 54.840 -0.011 0.000 0.749 71 L CB -0.466 41.586 42.059 -0.012 0.000 0.901 71 L HN 0.186 nan 8.230 nan 0.000 0.433 72 K N 0.208 120.605 120.400 -0.005 0.000 2.097 72 K HA -0.178 4.140 4.320 -0.002 0.000 0.206 72 K C 1.945 178.534 176.600 -0.019 0.000 1.049 72 K CA 1.242 57.520 56.287 -0.015 0.000 0.933 72 K CB -0.096 32.396 32.500 -0.012 0.000 0.717 72 K HN 0.359 nan 8.250 nan 0.000 0.442 73 E N -0.214 119.979 120.200 -0.012 0.000 2.160 73 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 73 E C 1.953 178.543 176.600 -0.016 0.000 0.991 73 E CA 1.090 57.482 56.400 -0.013 0.000 0.810 73 E CB -0.048 29.647 29.700 -0.008 0.000 0.742 73 E HN 0.453 nan 8.360 nan 0.000 0.466 74 G N 0.411 109.201 108.800 -0.017 0.000 2.838 74 G HA2 0.060 4.019 3.960 -0.002 0.000 0.210 74 G HA3 0.060 4.019 3.960 -0.002 0.000 0.210 74 G C 0.623 175.511 174.900 -0.021 0.000 1.153 74 G CA -0.351 44.738 45.100 -0.019 0.000 0.778 74 G HN 0.002 nan 8.290 nan 0.000 0.539 75 L N 1.643 122.851 121.223 -0.025 0.000 2.525 75 L HA 0.278 4.617 4.340 -0.002 0.000 0.278 75 L C 1.255 178.108 176.870 -0.027 0.000 1.218 75 L CA -0.637 54.185 54.840 -0.030 0.000 0.878 75 L CB 0.484 42.518 42.059 -0.041 0.000 1.127 75 L HN 0.170 nan 8.230 nan 0.000 0.492 76 A N 2.904 125.710 122.820 -0.025 0.000 2.507 76 A HA -0.040 4.279 4.320 -0.002 0.000 0.235 76 A C 1.312 178.880 177.584 -0.026 0.000 1.070 76 A CA 0.085 52.110 52.037 -0.020 0.000 0.768 76 A CB 0.132 19.124 19.000 -0.013 0.000 1.011 76 A HN 0.956 nan 8.150 nan 0.000 0.502 77 E N 0.892 121.079 120.200 -0.020 0.000 2.097 77 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 77 E C 0.338 176.920 176.600 -0.029 0.000 1.000 77 E CA 1.796 58.183 56.400 -0.022 0.000 0.804 77 E CB -0.022 29.669 29.700 -0.015 0.000 0.740 77 E HN 0.703 nan 8.360 nan 0.000 0.454 78 N N 0.642 119.325 118.700 -0.028 0.000 2.458 78 N HA 0.058 4.796 4.740 -0.002 0.000 0.274 78 N C -1.202 174.275 175.510 -0.054 0.000 1.242 78 N CA 0.085 53.114 53.050 -0.034 0.000 0.904 78 N CB 1.244 39.720 38.487 -0.018 0.000 1.206 78 N HN -0.054 nan 8.380 nan 0.000 0.510 79 T N 2.827 117.338 114.554 -0.072 0.000 2.752 79 T HA 0.219 4.567 4.350 -0.002 0.000 0.295 79 T C -2.160 172.431 174.700 -0.181 0.000 0.923 79 T CA -0.740 61.296 62.100 -0.106 0.000 1.112 79 T CB 0.891 69.703 68.868 -0.093 0.000 0.884 79 T HN 0.094 nan 8.240 nan 0.000 0.525 80 P HA 0.376 nan 4.420 nan 0.000 0.271 80 P C -0.686 176.220 177.300 -0.656 0.000 1.216 80 P CA -0.302 62.479 63.100 -0.531 0.000 0.776 80 P CB 0.489 31.786 31.700 -0.671 0.000 0.881 81 I N 3.260 123.421 120.570 -0.682 0.000 2.439 81 I HA 0.325 4.494 4.170 -0.002 0.000 0.283 81 I C -0.710 175.139 176.117 -0.447 0.000 1.023 81 I CA -0.585 60.433 61.300 -0.470 0.000 1.100 81 I CB 0.838 38.713 38.000 -0.208 0.000 1.238 81 I HN 0.128 nan 8.210 nan 0.000 0.445 82 F N 4.327 124.265 119.950 -0.020 0.000 2.443 82 F HA 0.380 4.906 4.527 -0.002 0.000 0.335 82 F C 0.526 176.341 175.800 0.024 0.000 1.104 82 F CA -1.185 56.813 58.000 -0.003 0.000 1.013 82 F CB 1.026 40.014 39.000 -0.021 0.000 1.136 82 F HN 0.420 nan 8.300 nan 0.000 0.470 83 D N 1.987 122.531 120.400 0.239 0.000 2.294 83 D HA 0.515 5.154 4.640 -0.002 0.000 0.250 83 D C -0.949 175.443 176.300 0.153 0.000 1.058 83 D CA -0.555 53.547 54.000 0.170 0.000 0.950 83 D CB 2.202 43.084 40.800 0.136 0.000 1.158 83 D HN 0.755 nan 8.370 nan 0.000 0.453 84 K N -1.843 118.643 120.400 0.144 0.000 2.607 84 K HA 0.410 4.729 4.320 -0.002 0.000 0.287 84 K C -0.252 176.427 176.600 0.132 0.000 0.996 84 K CA -0.837 55.520 56.287 0.117 0.000 0.876 84 K CB 1.268 33.832 32.500 0.107 0.000 1.496 84 K HN 0.376 nan 8.250 nan 0.000 0.415 85 T N -2.597 111.999 114.554 0.069 0.000 2.964 85 T HA 0.184 4.533 4.350 -0.002 0.000 0.249 85 T C 0.312 174.945 174.700 -0.111 0.000 1.000 85 T CA -0.129 61.983 62.100 0.019 0.000 0.992 85 T CB 0.069 68.919 68.868 -0.030 0.000 1.087 85 T HN 0.414 nan 8.240 nan 0.000 0.489 86 K N 0.935 121.273 120.400 -0.103 0.000 2.436 86 K HA 0.226 4.545 4.320 -0.002 0.000 0.275 86 K C 0.157 176.740 176.600 -0.028 0.000 0.999 86 K CA -0.342 55.843 56.287 -0.170 0.000 0.980 86 K CB 0.309 32.768 32.500 -0.067 0.000 0.919 86 K HN 0.039 nan 8.250 nan 0.000 0.484 87 F N 0.390 120.357 119.950 0.029 0.000 2.259 87 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 87 F C 1.760 177.578 175.800 0.031 0.000 1.088 87 F CA 0.485 58.499 58.000 0.023 0.000 1.358 87 F CB -0.518 38.480 39.000 -0.004 0.000 1.040 87 F HN 0.348 nan 8.300 nan 0.000 0.505 88 S N 0.263 116.085 115.700 0.203 0.000 2.564 88 S HA 0.110 4.579 4.470 -0.002 0.000 0.278 88 S C 1.223 175.911 174.600 0.147 0.000 1.333 88 S CA -0.515 57.778 58.200 0.154 0.000 1.048 88 S CB 0.587 63.863 63.200 0.127 0.000 0.900 88 S HN 0.221 nan 8.310 nan 0.000 0.505 89 M N 2.799 122.504 119.600 0.175 0.000 2.476 89 M HA 0.015 4.494 4.480 -0.002 0.000 0.262 89 M C 0.717 177.137 176.300 0.201 0.000 1.079 89 M CA 0.347 55.763 55.300 0.192 0.000 1.104 89 M CB -0.314 32.454 32.600 0.281 0.000 1.409 89 M HN 0.540 nan 8.290 nan 0.000 0.467 90 C N 3.611 123.026 119.300 0.191 0.000 2.645 90 C HA 0.291 4.750 4.460 -0.002 0.000 0.451 90 C C 0.867 175.907 174.990 0.082 0.000 1.018 90 C CA -1.179 57.936 59.018 0.162 0.000 1.180 90 C CB -2.537 25.286 27.740 0.139 0.000 1.563 90 C HN 0.324 nan 8.230 nan 0.000 0.551 91 I N -0.240 120.357 120.570 0.044 0.000 2.750 91 I HA 0.456 4.625 4.170 -0.002 0.000 0.308 91 I C -1.938 174.133 176.117 -0.076 0.000 1.016 91 I CA -2.598 58.686 61.300 -0.026 0.000 1.098 91 I CB 0.840 38.806 38.000 -0.056 0.000 1.279 91 I HN -0.023 nan 8.210 nan 0.000 0.454 92 P HA -0.136 nan 4.420 nan 0.000 0.219 92 P C -1.471 175.728 177.300 -0.168 0.000 1.158 92 P CA 2.253 65.293 63.100 -0.101 0.000 0.895 92 P CB -1.324 30.320 31.700 -0.092 0.000 0.792 93 P HA -0.117 nan 4.420 nan 0.000 0.223 93 P C 1.180 178.269 177.300 -0.351 0.000 1.144 93 P CA 1.741 64.504 63.100 -0.561 0.000 0.783 93 P CB -0.833 29.988 31.700 -1.466 0.000 0.771 94 T N -5.129 109.319 114.554 -0.175 0.000 3.060 94 T HA 0.133 4.482 4.350 -0.002 0.000 0.249 94 T C 1.495 176.265 174.700 0.116 0.000 1.079 94 T CA 0.050 62.186 62.100 0.060 0.000 1.013 94 T CB -0.413 68.542 68.868 0.146 0.000 0.975 94 T HN 0.123 nan 8.240 nan 0.000 0.518 95 E N 1.593 121.820 120.200 0.046 0.000 2.051 95 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 95 E C 1.709 178.348 176.600 0.066 0.000 0.991 95 E CA 1.413 57.846 56.400 0.056 0.000 0.799 95 E CB -0.120 29.593 29.700 0.021 0.000 0.748 95 E HN 0.434 nan 8.360 nan 0.000 0.449 96 D N -0.002 120.431 120.400 0.056 0.000 2.144 96 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 96 D C 1.957 178.307 176.300 0.084 0.000 0.984 96 D CA 1.226 55.262 54.000 0.060 0.000 0.834 96 D CB -0.389 40.442 40.800 0.052 0.000 0.955 96 D HN 0.095 nan 8.370 nan 0.000 0.465 97 T N 0.861 115.487 114.554 0.120 0.000 2.708 97 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 97 T C 2.161 176.949 174.700 0.147 0.000 1.037 97 T CA 0.597 62.788 62.100 0.152 0.000 1.146 97 T CB -0.238 68.763 68.868 0.223 0.000 0.865 97 T HN 0.148 nan 8.240 nan 0.000 0.435 98 L N 0.245 121.561 121.223 0.154 0.000 2.201 98 L HA 0.002 4.341 4.340 -0.002 0.000 0.212 98 L C 2.491 179.397 176.870 0.059 0.000 1.105 98 L CA 1.113 56.015 54.840 0.103 0.000 0.775 98 L CB -0.384 41.737 42.059 0.104 0.000 0.913 98 L HN 0.199 nan 8.230 nan 0.000 0.440 99 K N -0.028 120.408 120.400 0.059 0.000 2.365 99 K HA -0.088 4.231 4.320 -0.002 0.000 0.199 99 K C 1.764 178.387 176.600 0.038 0.000 1.045 99 K CA 0.696 57.007 56.287 0.041 0.000 0.962 99 K CB 0.164 32.686 32.500 0.037 0.000 0.759 99 K HN 0.233 nan 8.250 nan 0.000 0.469 100 K N 0.535 120.963 120.400 0.047 0.000 2.379 100 K HA 0.030 4.349 4.320 -0.002 0.000 0.194 100 K C 0.453 177.074 176.600 0.035 0.000 1.031 100 K CA 0.195 56.507 56.287 0.041 0.000 1.037 100 K CB 0.771 33.300 32.500 0.049 0.000 0.824 100 K HN -0.004 nan 8.250 nan 0.000 0.516 101 V N -2.278 117.656 119.914 0.034 0.000 3.046 101 V HA 0.291 4.410 4.120 -0.002 0.000 0.316 101 V C 0.163 176.262 176.094 0.009 0.000 1.104 101 V CA -0.848 61.464 62.300 0.020 0.000 1.006 101 V CB 1.932 33.767 31.823 0.021 0.000 1.058 101 V HN -0.032 nan 8.190 nan 0.000 0.440 102 Q N 0.324 120.126 119.800 0.003 0.000 2.316 102 Q HA 0.398 4.737 4.340 -0.002 0.000 0.235 102 Q C -0.300 175.706 176.000 0.009 0.000 0.863 102 Q CA 0.074 55.881 55.803 0.007 0.000 0.939 102 Q CB 0.665 29.411 28.738 0.013 0.000 1.108 102 Q HN 0.818 nan 8.270 nan 0.000 0.522 103 N N 0.358 119.053 118.700 -0.008 0.000 2.258 103 N HA 0.354 5.093 4.740 -0.002 0.000 0.299 103 N C -1.449 174.026 175.510 -0.058 0.000 1.047 103 N CA -0.243 52.805 53.050 -0.003 0.000 0.814 103 N CB 2.968 41.416 38.487 -0.064 0.000 1.413 103 N HN -0.195 nan 8.380 nan 0.000 0.478 104 V N 2.897 122.780 119.914 -0.052 0.000 2.448 104 V HA 0.474 4.593 4.120 -0.002 0.000 0.295 104 V C 0.176 176.249 176.094 -0.034 0.000 1.025 104 V CA -0.705 61.502 62.300 -0.156 0.000 0.859 104 V CB 1.581 33.142 31.823 -0.436 0.000 0.988 104 V HN 0.515 nan 8.190 nan 0.000 0.431 105 I N 5.813 126.367 120.570 -0.026 0.000 2.342 105 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 105 I C -0.608 175.548 176.117 0.065 0.000 1.010 105 I CA -0.399 60.917 61.300 0.027 0.000 1.308 105 I CB 1.330 39.326 38.000 -0.006 0.000 1.400 105 I HN 0.346 nan 8.210 nan 0.000 0.488 106 L N 9.256 130.523 121.223 0.073 0.000 2.325 106 L HA 0.657 4.996 4.340 -0.002 0.000 0.281 106 L C -0.383 176.537 176.870 0.084 0.000 1.004 106 L CA -0.497 54.402 54.840 0.098 0.000 0.823 106 L CB 1.620 43.727 42.059 0.079 0.000 1.236 106 L HN 0.427 nan 8.230 nan 0.000 0.415 107 V N 2.476 122.441 119.914 0.086 0.000 3.046 107 V HA 1.137 5.256 4.120 -0.002 0.000 0.316 107 V C 0.081 176.202 176.094 0.044 0.000 1.104 107 V CA 0.159 62.492 62.300 0.054 0.000 1.006 107 V CB 1.111 32.950 31.823 0.027 0.000 1.058 107 V HN 1.332 nan 8.190 nan 0.000 0.440 108 G N 1.672 110.482 108.800 0.016 0.000 2.316 108 G HA2 0.237 4.196 3.960 -0.002 0.000 0.349 108 G HA3 0.237 4.196 3.960 -0.002 0.000 0.349 108 G C -1.151 173.726 174.900 -0.038 0.000 1.274 108 G CA -0.287 44.801 45.100 -0.019 0.000 1.018 108 G HN 2.038 nan 8.290 nan 0.000 0.486 109 I N -2.742 117.762 120.570 -0.110 0.000 3.108 109 I HA 0.804 4.973 4.170 -0.002 0.000 0.312 109 I C 0.252 176.234 176.117 -0.226 0.000 1.095 109 I CA -0.285 60.914 61.300 -0.167 0.000 1.000 109 I CB 2.104 39.957 38.000 -0.245 0.000 1.229 109 I HN 1.279 nan 8.210 nan 0.000 0.454 110 E N 0.920 121.004 120.200 -0.193 0.000 2.393 110 E HA -0.278 4.070 4.350 -0.002 0.000 0.169 110 E C 0.551 177.060 176.600 -0.151 0.000 1.591 110 E CA 0.494 56.780 56.400 -0.190 0.000 0.661 110 E CB -1.611 27.883 29.700 -0.343 0.000 1.097 110 E HN 0.959 nan 8.360 nan 0.000 0.356 111 A N 2.872 125.675 122.820 -0.028 0.000 1.948 111 A HA -0.282 4.037 4.320 -0.002 0.000 0.220 111 A C 1.979 179.528 177.584 -0.059 0.000 1.177 111 A CA 1.907 53.909 52.037 -0.058 0.000 0.636 111 A CB -0.822 18.073 19.000 -0.175 0.000 0.815 111 A HN 0.910 nan 8.150 nan 0.000 0.449 112 H N -2.086 116.887 119.070 -0.162 0.000 2.551 112 H HA 0.388 4.943 4.556 -0.002 0.000 0.271 112 H C 0.894 176.137 175.328 -0.141 0.000 0.984 112 H CA 0.917 56.882 56.048 -0.139 0.000 1.164 112 H CB -0.579 29.124 29.762 -0.099 0.000 1.437 112 H HN 0.278 nan 8.280 nan 0.000 0.550 113 V N -0.206 119.391 119.914 -0.530 0.000 4.791 113 V HA -0.050 4.069 4.120 -0.002 0.000 0.158 113 V C 2.584 178.521 176.094 -0.262 0.000 1.013 113 V CA 0.402 62.401 62.300 -0.500 0.000 1.393 113 V CB -0.581 30.760 31.823 -0.802 0.000 2.056 113 V HN 0.460 nan 8.190 nan 0.000 0.477 114 c N 0.825 119.290 118.600 -0.226 0.000 2.393 114 c HA -0.137 4.432 4.570 -0.002 0.000 0.276 114 c C 2.664 176.736 174.090 -0.030 0.000 1.215 114 c CA 1.983 58.284 56.329 -0.046 0.000 1.743 114 c CB -0.766 41.730 42.510 -0.024 0.000 2.044 114 c HN 0.441 nan 8.230 nan 0.000 0.464 115 V N 0.939 120.813 119.914 -0.066 0.000 2.358 115 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 115 V C 2.396 178.446 176.094 -0.074 0.000 1.047 115 V CA 2.011 64.293 62.300 -0.030 0.000 1.035 115 V CB -0.939 30.877 31.823 -0.012 0.000 0.658 115 V HN 0.628 nan 8.190 nan 0.000 0.452 116 L N 0.042 121.174 121.223 -0.152 0.000 2.027 116 L HA -0.139 4.200 4.340 -0.002 0.000 0.206 116 L C 2.527 179.158 176.870 -0.398 0.000 1.074 116 L CA 1.924 56.577 54.840 -0.311 0.000 0.745 116 L CB -0.849 41.014 42.059 -0.327 0.000 0.898 116 L HN 0.242 nan 8.230 nan 0.000 0.433 117 Q N -0.769 118.916 119.800 -0.192 0.000 2.084 117 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 117 Q C 2.168 178.192 176.000 0.041 0.000 0.978 117 Q CA 2.124 57.906 55.803 -0.035 0.000 0.844 117 Q CB -0.924 27.868 28.738 0.090 0.000 0.898 117 Q HN 0.544 nan 8.270 nan 0.000 0.426 118 T N 0.934 115.514 114.554 0.042 0.000 2.708 118 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 118 T C 1.933 176.671 174.700 0.062 0.000 1.037 118 T CA 1.905 64.058 62.100 0.089 0.000 1.146 118 T CB -0.443 68.501 68.868 0.127 0.000 0.865 118 T HN 0.337 nan 8.240 nan 0.000 0.435 119 T N 1.273 115.833 114.554 0.009 0.000 2.635 119 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 119 T C 1.725 176.505 174.700 0.134 0.000 1.040 119 T CA 1.387 63.500 62.100 0.021 0.000 1.156 119 T CB -0.525 68.321 68.868 -0.037 0.000 0.863 119 T HN 0.322 nan 8.240 nan 0.000 0.430 120 Y N 1.761 122.082 120.300 0.035 0.000 2.145 120 Y HA -0.094 4.455 4.550 -0.002 0.000 0.286 120 Y C 2.511 178.427 175.900 0.026 0.000 1.145 120 Y CA 0.331 58.449 58.100 0.030 0.000 1.148 120 Y CB -1.086 37.397 38.460 0.038 0.000 0.981 120 Y HN 0.218 nan 8.280 nan 0.000 0.507 121 D N -0.248 120.277 120.400 0.208 0.000 2.117 121 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 121 D C 2.436 178.786 176.300 0.083 0.000 0.987 121 D CA 1.004 55.080 54.000 0.126 0.000 0.829 121 D CB -0.490 40.379 40.800 0.116 0.000 0.961 121 D HN 0.248 nan 8.370 nan 0.000 0.460 122 L N 0.034 121.297 121.223 0.066 0.000 2.017 122 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 122 L C 2.513 179.396 176.870 0.022 0.000 1.073 122 L CA 0.689 55.538 54.840 0.014 0.000 0.745 122 L CB -0.344 41.688 42.059 -0.045 0.000 0.894 122 L HN 0.062 nan 8.230 nan 0.000 0.432 123 L N -0.569 120.685 121.223 0.051 0.000 2.083 123 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 123 L C 2.471 179.358 176.870 0.028 0.000 1.083 123 L CA 1.196 56.061 54.840 0.042 0.000 0.752 123 L CB -0.477 41.625 42.059 0.071 0.000 0.899 123 L HN 0.288 nan 8.230 nan 0.000 0.433 124 E N 0.042 120.264 120.200 0.037 0.000 2.153 124 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 124 E C 2.081 178.691 176.600 0.017 0.000 0.988 124 E CA 0.908 57.320 56.400 0.020 0.000 0.811 124 E CB 0.017 29.734 29.700 0.027 0.000 0.746 124 E HN 0.382 nan 8.360 nan 0.000 0.466 125 R N -0.695 119.817 120.500 0.021 0.000 2.323 125 R HA 0.031 4.370 4.340 -0.002 0.000 0.198 125 R C 1.017 177.323 176.300 0.010 0.000 0.988 125 R CA 0.508 56.617 56.100 0.016 0.000 1.041 125 R CB 0.320 30.632 30.300 0.019 0.000 0.926 125 R HN 0.252 nan 8.270 nan 0.000 0.476 126 G N 0.731 109.536 108.800 0.008 0.000 2.136 126 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.242 126 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.242 126 G C -0.037 174.866 174.900 0.004 0.000 0.989 126 G CA -0.245 44.859 45.100 0.006 0.000 0.682 126 G HN 0.151 nan 8.290 nan 0.000 0.522 127 L N 0.364 121.587 121.223 -0.000 0.000 2.375 127 L HA 0.406 4.745 4.340 -0.002 0.000 0.271 127 L C 0.726 177.597 176.870 0.001 0.000 1.107 127 L CA -0.743 54.093 54.840 -0.006 0.000 0.806 127 L CB 0.813 42.851 42.059 -0.035 0.000 1.146 127 L HN 0.241 nan 8.230 nan 0.000 0.447 128 N N 0.683 119.397 118.700 0.024 0.000 2.472 128 N HA 0.369 5.108 4.740 -0.002 0.000 0.277 128 N C -1.237 174.309 175.510 0.060 0.000 1.081 128 N CA -0.540 52.531 53.050 0.034 0.000 0.973 128 N CB 1.443 39.993 38.487 0.106 0.000 1.105 128 N HN 0.159 nan 8.380 nan 0.000 0.470 129 V N 2.532 122.432 119.914 -0.024 0.000 2.384 129 V HA 0.191 4.310 4.120 -0.002 0.000 0.287 129 V C -0.790 175.250 176.094 -0.090 0.000 1.020 129 V CA -0.740 61.560 62.300 0.001 0.000 0.850 129 V CB 0.762 32.575 31.823 -0.018 0.000 0.987 129 V HN 0.711 nan 8.190 nan 0.000 0.436 130 H N 2.854 121.899 119.070 -0.041 0.000 2.661 130 H HA 0.466 5.021 4.556 -0.002 0.000 0.290 130 H C -0.281 175.028 175.328 -0.031 0.000 1.082 130 H CA -0.491 55.535 56.048 -0.037 0.000 1.234 130 H CB 1.247 30.986 29.762 -0.038 0.000 1.387 130 H HN 0.416 nan 8.280 nan 0.000 0.476 131 V N 4.724 124.653 119.914 0.025 0.000 2.408 131 V HA 0.053 4.172 4.120 -0.002 0.000 0.267 131 V C 0.217 176.296 176.094 -0.025 0.000 1.047 131 V CA -0.638 61.675 62.300 0.021 0.000 0.937 131 V CB 0.900 32.744 31.823 0.035 0.000 0.999 131 V HN 0.504 nan 8.190 nan 0.000 0.472 132 V N 6.941 126.856 119.914 0.001 0.000 2.338 132 V HA 0.031 4.150 4.120 -0.002 0.000 0.255 132 V C 1.338 177.395 176.094 -0.060 0.000 1.082 132 V CA 0.259 62.538 62.300 -0.034 0.000 0.951 132 V CB 0.813 32.631 31.823 -0.007 0.000 1.102 132 V HN 0.867 nan 8.190 nan 0.000 0.489 133 V N 1.593 121.386 119.914 -0.201 0.000 2.594 133 V HA -0.136 3.983 4.120 -0.002 0.000 0.253 133 V C 1.675 177.713 176.094 -0.093 0.000 1.069 133 V CA 1.858 63.946 62.300 -0.354 0.000 1.082 133 V CB -0.596 30.719 31.823 -0.847 0.000 0.680 133 V HN 0.863 nan 8.190 nan 0.000 0.469 134 D N 1.073 121.419 120.400 -0.091 0.000 2.336 134 D HA 0.255 4.894 4.640 -0.002 0.000 0.229 134 D C 1.202 177.488 176.300 -0.022 0.000 1.061 134 D CA 0.927 54.893 54.000 -0.057 0.000 0.875 134 D CB 0.406 41.157 40.800 -0.081 0.000 0.904 134 D HN 0.644 nan 8.370 nan 0.000 0.525 135 A N -0.175 122.648 122.820 0.005 0.000 2.635 135 A HA 0.442 4.761 4.320 -0.002 0.000 0.279 135 A C -0.150 177.460 177.584 0.042 0.000 1.122 135 A CA -0.325 51.715 52.037 0.005 0.000 0.965 135 A CB 0.871 19.864 19.000 -0.011 0.000 1.221 135 A HN 0.076 nan 8.150 nan 0.000 0.566 136 V N 0.042 120.026 119.914 0.118 0.000 2.588 136 V HA 0.774 4.892 4.120 -0.002 0.000 0.304 136 V C -0.168 176.047 176.094 0.203 0.000 1.042 136 V CA -0.194 62.209 62.300 0.171 0.000 0.877 136 V CB 1.614 33.606 31.823 0.282 0.000 0.996 136 V HN 0.322 nan 8.190 nan 0.000 0.425 137 S N 2.788 118.552 115.700 0.108 0.000 2.688 137 S HA 0.863 5.332 4.470 -0.002 0.000 0.275 137 S C -0.934 173.700 174.600 0.057 0.000 1.175 137 S CA -0.326 57.937 58.200 0.104 0.000 0.818 137 S CB 2.341 65.653 63.200 0.187 0.000 1.157 137 S HN 0.728 nan 8.310 nan 0.000 0.482 138 S N 0.178 115.915 115.700 0.061 0.000 2.697 138 S HA 0.486 4.955 4.470 -0.002 0.000 0.289 138 S C 0.655 175.276 174.600 0.035 0.000 1.149 138 S CA -0.832 57.409 58.200 0.067 0.000 0.850 138 S CB 1.606 64.819 63.200 0.023 0.000 1.151 138 S HN 0.738 nan 8.310 nan 0.000 0.491 139 R N 0.894 121.421 120.500 0.045 0.000 2.092 139 R HA 0.026 4.365 4.340 -0.002 0.000 0.231 139 R C 0.769 177.001 176.300 -0.114 0.000 1.119 139 R CA 1.313 57.407 56.100 -0.009 0.000 0.970 139 R CB -0.177 30.142 30.300 0.031 0.000 0.864 139 R HN 0.491 nan 8.270 nan 0.000 0.440 140 S N -0.909 114.712 115.700 -0.132 0.000 2.475 140 S HA 0.138 4.607 4.470 -0.002 0.000 0.298 140 S C 0.293 174.816 174.600 -0.129 0.000 1.119 140 S CA -0.702 57.400 58.200 -0.164 0.000 1.085 140 S CB 1.174 64.296 63.200 -0.129 0.000 1.028 140 S HN 0.413 nan 8.310 nan 0.000 0.489 141 H N 2.545 121.620 119.070 0.009 0.000 2.352 141 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 141 H C 1.962 177.319 175.328 0.050 0.000 1.097 141 H CA 2.304 58.382 56.048 0.050 0.000 1.311 141 H CB -0.045 29.756 29.762 0.065 0.000 1.377 141 H HN 0.607 nan 8.280 nan 0.000 0.504 142 T N 0.310 114.960 114.554 0.161 0.000 2.746 142 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 142 T C 1.429 176.240 174.700 0.184 0.000 1.039 142 T CA 1.452 63.669 62.100 0.196 0.000 1.142 142 T CB -0.243 68.706 68.868 0.135 0.000 0.866 142 T HN 0.366 nan 8.240 nan 0.000 0.444 143 D N 0.749 121.118 120.400 -0.051 0.000 2.104 143 D HA -0.086 4.553 4.640 -0.002 0.000 0.194 143 D C 2.260 178.448 176.300 -0.187 0.000 0.994 143 D CA 0.965 54.797 54.000 -0.280 0.000 0.830 143 D CB -0.281 40.005 40.800 -0.858 0.000 0.959 143 D HN 0.286 nan 8.370 nan 0.000 0.452 144 R N -0.142 120.259 120.500 -0.164 0.000 2.073 144 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 144 R C 2.404 178.453 176.300 -0.419 0.000 1.134 144 R CA 1.231 57.150 56.100 -0.302 0.000 0.952 144 R CB -0.328 29.879 30.300 -0.155 0.000 0.850 144 R HN 0.336 nan 8.270 nan 0.000 0.433 145 H N -0.479 118.480 119.070 -0.185 0.000 2.289 145 H HA -0.181 4.373 4.556 -0.002 0.000 0.296 145 H C 1.611 176.790 175.328 -0.248 0.000 1.091 145 H CA 2.294 58.241 56.048 -0.167 0.000 1.274 145 H CB -0.162 29.498 29.762 -0.169 0.000 1.364 145 H HN 0.223 nan 8.280 nan 0.000 0.490 146 F N 0.326 120.294 119.950 0.030 0.000 2.615 146 F HA 0.093 4.619 4.527 -0.001 0.000 0.297 146 F C 2.748 178.522 175.800 -0.045 0.000 1.124 146 F CA 0.577 58.584 58.000 0.013 0.000 1.451 146 F CB -0.290 38.748 39.000 0.064 0.000 1.103 146 F HN 0.214 nan 8.300 nan 0.000 0.569 147 A N 0.374 123.188 122.820 -0.009 0.000 1.883 147 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 147 A C 1.963 179.525 177.584 -0.037 0.000 1.186 147 A CA 1.704 53.691 52.037 -0.083 0.000 0.624 147 A CB -1.180 17.680 19.000 -0.233 0.000 0.822 147 A HN 0.277 nan 8.150 nan 0.000 0.444 148 F N 0.470 120.395 119.950 -0.042 0.000 2.134 148 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 148 F C 2.284 178.032 175.800 -0.086 0.000 1.097 148 F CA 1.281 59.229 58.000 -0.087 0.000 1.264 148 F CB -0.653 38.258 39.000 -0.150 0.000 1.001 148 F HN 0.198 nan 8.300 nan 0.000 0.479 149 K N 0.099 120.538 120.400 0.065 0.000 2.026 149 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 149 K C 2.006 178.675 176.600 0.114 0.000 1.048 149 K CA 1.720 58.032 56.287 0.042 0.000 0.929 149 K CB -0.507 32.002 32.500 0.015 0.000 0.713 149 K HN 0.380 nan 8.250 nan 0.000 0.439 150 Q N 0.371 120.262 119.800 0.151 0.000 2.124 150 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 150 Q C 2.190 178.312 176.000 0.203 0.000 0.977 150 Q CA 1.425 57.343 55.803 0.190 0.000 0.850 150 Q CB -0.139 28.717 28.738 0.196 0.000 0.901 150 Q HN 0.318 nan 8.270 nan 0.000 0.429 151 M N 0.644 120.325 119.600 0.135 0.000 2.086 151 M HA -0.222 4.257 4.480 -0.002 0.000 0.261 151 M C 2.271 178.639 176.300 0.113 0.000 1.067 151 M CA 1.851 57.224 55.300 0.122 0.000 1.116 151 M CB -0.338 32.324 32.600 0.104 0.000 1.348 151 M HN 0.262 nan 8.290 nan 0.000 0.407 152 E N 0.205 120.454 120.200 0.082 0.000 2.152 152 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 152 E C 1.806 178.435 176.600 0.049 0.000 0.983 152 E CA 0.937 57.361 56.400 0.040 0.000 0.818 152 E CB -0.337 29.367 29.700 0.007 0.000 0.758 152 E HN 0.588 nan 8.360 nan 0.000 0.467 153 Q N 0.441 120.287 119.800 0.077 0.000 2.135 153 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 153 Q C 2.195 178.234 176.000 0.065 0.000 0.981 153 Q CA 1.686 57.532 55.803 0.071 0.000 0.856 153 Q CB -0.166 28.628 28.738 0.093 0.000 0.902 153 Q HN 0.485 nan 8.270 nan 0.000 0.425 154 A N -0.463 122.423 122.820 0.109 0.000 2.167 154 A HA 0.210 4.529 4.320 -0.002 0.000 0.214 154 A C 1.487 179.103 177.584 0.054 0.000 1.151 154 A CA 1.072 53.161 52.037 0.088 0.000 0.735 154 A CB -0.029 19.101 19.000 0.217 0.000 0.802 154 A HN 0.491 nan 8.150 nan 0.000 0.467 155 G N -2.552 106.273 108.800 0.042 0.000 2.159 155 G HA2 0.209 4.168 3.960 -0.002 0.000 0.170 155 G HA3 0.209 4.168 3.960 -0.002 0.000 0.170 155 G C 0.296 175.184 174.900 -0.019 0.000 1.007 155 G CA 0.067 45.170 45.100 0.005 0.000 0.672 155 G HN 1.412 nan 8.290 nan 0.000 0.507 156 A N 0.149 122.969 122.820 0.000 0.000 2.371 156 A HA 0.727 5.046 4.320 -0.002 0.000 0.257 156 A C 0.508 178.037 177.584 -0.092 0.000 1.089 156 A CA -0.056 51.956 52.037 -0.042 0.000 0.794 156 A CB 0.327 19.331 19.000 0.006 0.000 1.029 156 A HN 0.732 nan 8.150 nan 0.000 0.488 157 I N 2.124 122.583 120.570 -0.185 0.000 2.342 157 I HA 0.152 4.321 4.170 -0.002 0.000 0.291 157 I C -0.446 175.582 176.117 -0.148 0.000 1.010 157 I CA -0.021 61.157 61.300 -0.203 0.000 1.308 157 I CB 1.003 38.785 38.000 -0.362 0.000 1.400 157 I HN 0.456 nan 8.210 nan 0.000 0.488 158 L N 6.674 127.816 121.223 -0.135 0.000 2.302 158 L HA 0.318 4.657 4.340 -0.002 0.000 0.285 158 L C 0.346 177.115 176.870 -0.167 0.000 1.090 158 L CA 0.079 54.810 54.840 -0.181 0.000 0.866 158 L CB 0.511 42.433 42.059 -0.229 0.000 1.244 158 L HN 0.619 nan 8.230 nan 0.000 0.435 159 T N 1.118 115.591 114.554 -0.136 0.000 2.905 159 T HA 0.698 5.047 4.350 -0.002 0.000 0.283 159 T C -0.048 174.587 174.700 -0.109 0.000 1.031 159 T CA -0.301 61.747 62.100 -0.088 0.000 1.002 159 T CB 1.778 70.644 68.868 -0.003 0.000 1.200 159 T HN 0.619 nan 8.240 nan 0.000 0.560 160 T N -0.899 113.608 114.554 -0.078 0.000 2.942 160 T HA 0.455 4.804 4.350 -0.002 0.000 0.289 160 T C 1.574 176.244 174.700 -0.050 0.000 1.044 160 T CA -0.013 62.040 62.100 -0.079 0.000 1.023 160 T CB 1.255 70.075 68.868 -0.081 0.000 1.123 160 T HN 0.636 nan 8.240 nan 0.000 0.512 161 S N 0.266 115.936 115.700 -0.049 0.000 2.359 161 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 161 S C 1.723 176.301 174.600 -0.036 0.000 1.035 161 S CA 1.439 59.615 58.200 -0.039 0.000 1.018 161 S CB -0.857 62.319 63.200 -0.040 0.000 0.876 161 S HN 0.846 nan 8.310 nan 0.000 0.448 162 E N 1.595 121.774 120.200 -0.036 0.000 2.072 162 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 162 E C 2.267 178.855 176.600 -0.021 0.000 0.985 162 E CA 0.832 57.215 56.400 -0.028 0.000 0.801 162 E CB -0.442 29.243 29.700 -0.026 0.000 0.750 162 E HN 0.652 nan 8.360 nan 0.000 0.452 163 A N 0.352 123.158 122.820 -0.023 0.000 1.908 163 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 163 A C 2.357 179.932 177.584 -0.015 0.000 1.181 163 A CA 2.179 54.206 52.037 -0.017 0.000 0.627 163 A CB -0.953 18.034 19.000 -0.021 0.000 0.818 163 A HN 0.315 nan 8.150 nan 0.000 0.445 164 T N 0.470 115.012 114.554 -0.020 0.000 2.737 164 T HA -0.076 4.273 4.350 -0.002 0.000 0.265 164 T C 1.826 176.500 174.700 -0.042 0.000 1.038 164 T CA 1.377 63.460 62.100 -0.029 0.000 1.144 164 T CB -0.289 68.562 68.868 -0.028 0.000 0.866 164 T HN 0.320 nan 8.240 nan 0.000 0.434 165 I N 1.317 121.864 120.570 -0.038 0.000 2.163 165 I HA -0.082 4.087 4.170 -0.002 0.000 0.243 165 I C 2.357 178.452 176.117 -0.036 0.000 1.085 165 I CA 1.411 62.684 61.300 -0.045 0.000 1.347 165 I CB -1.414 36.559 38.000 -0.045 0.000 1.044 165 I HN 0.254 nan 8.210 nan 0.000 0.408 166 L N 0.365 121.583 121.223 -0.009 0.000 2.217 166 L HA -0.037 4.302 4.340 -0.002 0.000 0.211 166 L C 2.614 179.484 176.870 0.001 0.000 1.107 166 L CA 1.059 55.916 54.840 0.028 0.000 0.783 166 L CB -0.881 41.211 42.059 0.055 0.000 0.919 166 L HN 0.284 nan 8.230 nan 0.000 0.442 167 G N 0.105 108.894 108.800 -0.018 0.000 2.408 167 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 167 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 167 G C 1.621 176.490 174.900 -0.051 0.000 1.150 167 G CA 0.363 45.447 45.100 -0.027 0.000 0.776 167 G HN 0.219 nan 8.290 nan 0.000 0.542 168 L N 0.695 121.874 121.223 -0.074 0.000 2.093 168 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 168 L C 2.970 179.747 176.870 -0.154 0.000 1.085 168 L CA 1.085 55.863 54.840 -0.103 0.000 0.755 168 L CB -0.241 41.753 42.059 -0.108 0.000 0.904 168 L HN 0.281 nan 8.230 nan 0.000 0.435 169 V N -4.081 115.722 119.914 -0.185 0.000 2.878 169 V HA 0.364 4.483 4.120 -0.002 0.000 0.250 169 V C 1.766 177.805 176.094 -0.090 0.000 1.075 169 V CA 0.805 62.905 62.300 -0.333 0.000 1.096 169 V CB -0.255 31.387 31.823 -0.301 0.000 0.724 169 V HN 0.500 nan 8.190 nan 0.000 0.467 170 G N -0.034 108.743 108.800 -0.038 0.000 2.328 170 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.256 170 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.256 170 G C 0.732 175.617 174.900 -0.026 0.000 1.014 170 G CA 0.092 45.184 45.100 -0.013 0.000 0.620 170 G HN 1.869 nan 8.290 nan 0.000 0.530 171 G N -1.823 106.950 108.800 -0.046 0.000 2.506 171 G HA2 0.638 4.597 3.960 -0.002 0.000 0.292 171 G HA3 0.638 4.597 3.960 -0.002 0.000 0.292 171 G C 0.596 175.281 174.900 -0.359 0.000 1.425 171 G CA 0.828 45.840 45.100 -0.146 0.000 0.788 171 G HN 1.387 nan 8.290 nan 0.000 0.490 172 S N -1.233 114.099 115.700 -0.612 0.000 2.562 172 S HA 0.064 4.533 4.470 -0.002 0.000 0.221 172 S C 0.689 174.957 174.600 -0.553 0.000 0.975 172 S CA 1.256 58.703 58.200 -1.255 0.000 0.918 172 S CB 0.273 62.881 63.200 -0.987 0.000 0.772 172 S HN 0.345 nan 8.310 nan 0.000 0.531 173 D N 0.924 121.184 120.400 -0.234 0.000 2.349 173 D HA 0.091 4.730 4.640 -0.002 0.000 0.214 173 D C 0.257 176.564 176.300 0.013 0.000 1.063 173 D CA 0.040 53.995 54.000 -0.075 0.000 0.847 173 D CB -0.324 40.437 40.800 -0.065 0.000 0.933 173 D HN 0.517 nan 8.370 nan 0.000 0.513 174 H N 2.029 121.085 119.070 -0.023 0.000 2.928 174 H HA -0.007 4.547 4.556 -0.002 0.000 0.338 174 H C -1.356 174.026 175.328 0.089 0.000 1.047 174 H CA -0.800 55.276 56.048 0.046 0.000 1.435 174 H CB 1.566 31.378 29.762 0.084 0.000 1.428 174 H HN -0.079 nan 8.280 nan 0.000 0.590 175 P HA -0.123 nan 4.420 nan 0.000 0.221 175 P C 0.443 177.796 177.300 0.089 0.000 1.145 175 P CA 1.288 64.341 63.100 -0.080 0.000 0.795 175 P CB 0.394 31.987 31.700 -0.179 0.000 0.775 176 K N -2.040 118.546 120.400 0.311 0.000 2.414 176 K HA 0.191 4.510 4.320 -0.002 0.000 0.204 176 K C 1.100 177.859 176.600 0.265 0.000 1.026 176 K CA -0.387 56.075 56.287 0.293 0.000 1.108 176 K CB -0.771 31.905 32.500 0.292 0.000 0.855 176 K HN -0.047 nan 8.250 nan 0.000 0.517 177 F N 1.510 121.568 119.950 0.180 0.000 2.102 177 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 177 F C 1.565 177.387 175.800 0.037 0.000 1.105 177 F CA 1.605 59.652 58.000 0.079 0.000 1.239 177 F CB 0.282 39.331 39.000 0.081 0.000 0.991 177 F HN -0.148 nan 8.300 nan 0.000 0.474 178 K N 0.730 121.078 120.400 -0.086 0.000 2.147 178 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 178 K C 2.008 178.494 176.600 -0.191 0.000 1.049 178 K CA 1.622 57.788 56.287 -0.202 0.000 0.936 178 K CB -0.425 32.073 32.500 -0.002 0.000 0.722 178 K HN 0.511 nan 8.250 nan 0.000 0.446 179 E N 0.353 120.492 120.200 -0.102 0.000 2.047 179 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 179 E C 1.960 178.488 176.600 -0.119 0.000 0.987 179 E CA 1.472 57.824 56.400 -0.080 0.000 0.799 179 E CB -0.046 29.639 29.700 -0.024 0.000 0.752 179 E HN 0.185 nan 8.360 nan 0.000 0.449 180 V N -0.766 119.062 119.914 -0.143 0.000 2.626 180 V HA -0.213 3.906 4.120 -0.002 0.000 0.252 180 V C 2.153 178.113 176.094 -0.223 0.000 1.067 180 V CA 1.668 63.878 62.300 -0.150 0.000 1.081 180 V CB -0.511 31.243 31.823 -0.114 0.000 0.686 180 V HN 0.180 nan 8.190 nan 0.000 0.468 181 Q N 0.144 119.710 119.800 -0.389 0.000 2.170 181 Q HA -0.186 4.153 4.340 -0.002 0.000 0.203 181 Q C 2.214 178.079 176.000 -0.225 0.000 0.976 181 Q CA 1.450 56.999 55.803 -0.424 0.000 0.858 181 Q CB -0.006 28.300 28.738 -0.721 0.000 0.907 181 Q HN 0.589 nan 8.270 nan 0.000 0.433 182 K N 0.420 120.714 120.400 -0.177 0.000 2.103 182 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 182 K C 2.037 178.586 176.600 -0.086 0.000 1.048 182 K CA 1.003 57.225 56.287 -0.109 0.000 0.930 182 K CB -0.354 32.095 32.500 -0.084 0.000 0.716 182 K HN 0.347 nan 8.250 nan 0.000 0.444 183 L N 0.797 121.966 121.223 -0.090 0.000 2.275 183 L HA -0.039 4.300 4.340 -0.002 0.000 0.215 183 L C 1.958 178.790 176.870 -0.063 0.000 1.119 183 L CA 0.726 55.525 54.840 -0.068 0.000 0.790 183 L CB -0.476 41.544 42.059 -0.065 0.000 0.919 183 L HN 0.148 nan 8.230 nan 0.000 0.443 184 I N -4.698 115.826 120.570 -0.076 0.000 3.936 184 I HA 0.116 4.285 4.170 -0.002 0.000 0.330 184 I C 1.651 177.737 176.117 -0.052 0.000 1.509 184 I CA -0.160 61.104 61.300 -0.060 0.000 1.126 184 I CB 0.291 38.256 38.000 -0.059 0.000 1.115 184 I HN -0.069 nan 8.210 nan 0.000 0.424 185 L N 1.793 122.983 121.223 -0.055 0.000 2.042 185 L HA 0.016 4.354 4.340 -0.002 0.000 0.210 185 L C 1.402 178.255 176.870 -0.028 0.000 1.076 185 L CA 2.205 57.019 54.840 -0.043 0.000 0.749 185 L CB -0.328 41.705 42.059 -0.042 0.000 0.893 185 L HN 0.671 nan 8.230 nan 0.000 0.432 186 T N -2.828 111.710 114.554 -0.027 0.000 2.902 186 T HA 0.458 4.807 4.350 -0.002 0.000 0.283 186 T C 0.268 174.954 174.700 -0.022 0.000 1.009 186 T CA -0.654 61.434 62.100 -0.020 0.000 1.051 186 T CB 1.182 70.040 68.868 -0.016 0.000 0.999 186 T HN 0.140 nan 8.240 nan 0.000 0.474 187 S N 1.767 117.456 115.700 -0.019 0.000 2.560 187 S HA 0.459 4.928 4.470 -0.002 0.000 0.284 187 S C 0.918 175.503 174.600 -0.025 0.000 1.327 187 S CA -0.525 57.661 58.200 -0.023 0.000 1.055 187 S CB -0.018 63.170 63.200 -0.021 0.000 0.868 187 S HN 1.123 nan 8.310 nan 0.000 0.506 188 A N 4.626 127.427 122.820 -0.031 0.000 2.561 188 A HA 0.306 4.625 4.320 -0.002 0.000 0.234 188 A C -2.119 175.446 177.584 -0.032 0.000 1.055 188 A CA -0.882 51.135 52.037 -0.034 0.000 0.756 188 A CB -0.776 18.198 19.000 -0.042 0.000 0.986 188 A HN 0.540 nan 8.150 nan 0.000 0.505 189 P HA 0.099 nan 4.420 nan 0.000 0.265 189 P C -0.379 176.895 177.300 -0.044 0.000 1.193 189 P CA 0.101 63.191 63.100 -0.016 0.000 0.765 189 P CB 0.346 32.050 31.700 0.006 0.000 0.823 190 D N 1.370 121.744 120.400 -0.045 0.000 2.455 190 D HA 0.102 4.741 4.640 -0.002 0.000 0.241 190 D C 0.390 176.561 176.300 -0.215 0.000 1.138 190 D CA 0.206 54.149 54.000 -0.095 0.000 0.877 190 D CB 0.354 41.122 40.800 -0.053 0.000 1.187 190 D HN 0.341 nan 8.370 nan 0.000 0.451 191 T N 0.741 115.060 114.554 -0.392 0.000 3.331 191 T HA 0.409 4.758 4.350 -0.002 0.000 0.282 191 T C 1.176 175.345 174.700 -0.885 0.000 1.010 191 T CA -0.136 61.355 62.100 -1.015 0.000 0.928 191 T CB 0.027 68.466 68.868 -0.715 0.000 1.154 191 T HN 0.705 nan 8.240 nan 0.000 0.516 192 G N 1.483 110.050 108.800 -0.388 0.000 2.225 192 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.267 192 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.267 192 G C 0.641 175.498 174.900 -0.072 0.000 1.024 192 G CA 0.577 45.600 45.100 -0.128 0.000 0.784 192 G HN 0.618 nan 8.290 nan 0.000 0.507 193 L N -0.879 120.292 121.223 -0.086 0.000 2.395 193 L HA 0.144 4.483 4.340 -0.002 0.000 0.218 193 L C 1.142 178.003 176.870 -0.014 0.000 1.130 193 L CA 0.420 55.248 54.840 -0.022 0.000 0.826 193 L CB 0.131 42.158 42.059 -0.053 0.000 0.941 193 L HN 0.193 nan 8.230 nan 0.000 0.451 194 V N 0.590 120.486 119.914 -0.031 0.000 2.407 194 V HA 0.259 4.378 4.120 -0.002 0.000 0.278 194 V C -1.920 174.166 176.094 -0.013 0.000 1.037 194 V CA -1.666 60.620 62.300 -0.024 0.000 0.900 194 V CB 0.662 32.466 31.823 -0.032 0.000 0.983 194 V HN 0.059 nan 8.190 nan 0.000 0.459 195 P HA 0.161 nan 4.420 nan 0.000 0.267 195 P C -0.325 176.970 177.300 -0.009 0.000 1.205 195 P CA -0.365 62.732 63.100 -0.005 0.000 0.765 195 P CB 0.380 32.080 31.700 0.001 0.000 0.828 196 L N 2.902 124.119 121.223 -0.010 0.000 2.525 196 L HA 0.013 4.352 4.340 -0.002 0.000 0.278 196 L C 1.141 178.007 176.870 -0.006 0.000 1.218 196 L CA 1.074 55.910 54.840 -0.008 0.000 0.878 196 L CB 0.499 42.554 42.059 -0.007 0.000 1.127 196 L HN 0.547 nan 8.230 nan 0.000 0.492 197 S N 1.140 116.837 115.700 -0.005 0.000 2.524 197 S HA 0.308 4.777 4.470 -0.002 0.000 0.222 197 S C -0.170 174.429 174.600 -0.003 0.000 1.040 197 S CA -0.078 58.120 58.200 -0.004 0.000 0.915 197 S CB 0.176 63.373 63.200 -0.005 0.000 0.831 197 S HN 0.644 nan 8.310 nan 0.000 0.492 198 K N 0.899 121.298 120.400 -0.003 0.000 2.565 198 K HA 0.647 4.966 4.320 -0.002 0.000 0.251 198 K C -1.180 175.419 176.600 -0.001 0.000 0.956 198 K CA -0.542 55.744 56.287 -0.002 0.000 0.809 198 K CB 1.058 33.557 32.500 -0.001 0.000 1.267 198 K HN 0.088 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.223 121.223 -0.000 0.000 2.949 199 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 199 L CA 0.000 54.840 54.840 0.001 0.000 0.813 199 L CB 0.000 42.059 42.059 0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502