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 1ktp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GXXXAYTNRR MAACLRDMEI ILRYVTYAIL DATA SEQUENCE AGDSSVLDDR CLNGLRETYQ ALGTPGSSVA VAIQKMKDAA IAIANDPNGI DATA SEQUENCE TPGDCSALMS EIAGYFDRAA AAVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 1.083 122.305 121.223 -0.001 0.000 2.434 2 L HA 0.666 5.006 4.340 0.000 0.000 0.260 2 L C -1.530 175.350 176.870 0.018 0.000 0.983 2 L CA -0.826 54.021 54.840 0.011 0.000 0.820 2 L CB 2.300 44.363 42.059 0.007 0.000 1.361 2 L HN 0.893 nan 8.230 nan 0.000 0.410 3 D N 0.741 121.171 120.400 0.049 0.000 2.592 3 D HA 0.485 5.125 4.640 0.000 0.000 0.259 3 D C 0.810 177.123 176.300 0.022 0.000 1.144 3 D CA -0.313 53.726 54.000 0.064 0.000 1.080 3 D CB 1.175 42.069 40.800 0.155 0.000 1.225 3 D HN 0.481 nan 8.370 nan 0.000 0.619 4 A N -0.745 122.032 122.820 -0.072 0.000 1.978 4 A HA -0.111 4.209 4.320 0.000 0.000 0.220 4 A C 1.877 179.278 177.584 -0.305 0.000 1.170 4 A CA 1.211 53.102 52.037 -0.244 0.000 0.636 4 A CB -1.086 17.663 19.000 -0.420 0.000 0.810 4 A HN 0.508 nan 8.150 nan 0.000 0.448 5 F N -0.082 119.873 119.950 0.009 0.000 2.098 5 F HA 0.048 4.575 4.527 -0.000 0.000 0.294 5 F C 2.811 178.605 175.800 -0.009 0.000 1.107 5 F CA 0.905 58.907 58.000 0.003 0.000 1.234 5 F CB -0.796 38.211 39.000 0.012 0.000 1.002 5 F HN 0.218 nan 8.300 nan 0.000 0.472 6 A N 0.090 123.019 122.820 0.180 0.000 1.972 6 A HA -0.237 4.083 4.320 0.000 0.000 0.219 6 A C 2.236 179.840 177.584 0.033 0.000 1.169 6 A CA 1.872 53.960 52.037 0.085 0.000 0.635 6 A CB -0.823 18.216 19.000 0.065 0.000 0.810 6 A HN 0.383 nan 8.150 nan 0.000 0.446 7 K N -0.214 120.195 120.400 0.014 0.000 2.032 7 K HA -0.120 4.200 4.320 0.000 0.000 0.209 7 K C 1.780 178.367 176.600 -0.022 0.000 1.048 7 K CA 1.818 58.098 56.287 -0.012 0.000 0.927 7 K CB -0.311 32.173 32.500 -0.027 0.000 0.712 7 K HN 0.220 nan 8.250 nan 0.000 0.441 8 V N 0.820 120.715 119.914 -0.031 0.000 2.343 8 V HA -0.217 3.903 4.120 0.000 0.000 0.247 8 V C 2.352 178.421 176.094 -0.042 0.000 1.051 8 V CA 1.484 63.758 62.300 -0.045 0.000 1.036 8 V CB -0.144 31.644 31.823 -0.059 0.000 0.654 8 V HN 0.190 nan 8.190 nan 0.000 0.451 9 V N 0.255 120.158 119.914 -0.019 0.000 2.343 9 V HA -0.265 3.855 4.120 0.000 0.000 0.247 9 V C 2.685 178.757 176.094 -0.036 0.000 1.051 9 V CA 2.071 64.354 62.300 -0.028 0.000 1.036 9 V CB -0.987 30.836 31.823 0.000 0.000 0.654 9 V HN 0.569 nan 8.190 nan 0.000 0.451 10 A N -0.697 122.109 122.820 -0.024 0.000 1.902 10 A HA -0.267 4.053 4.320 0.000 0.000 0.217 10 A C 2.152 179.717 177.584 -0.031 0.000 1.181 10 A CA 1.818 53.840 52.037 -0.026 0.000 0.623 10 A CB -0.416 18.574 19.000 -0.017 0.000 0.818 10 A HN 0.657 nan 8.150 nan 0.000 0.443 11 Q N -0.424 119.357 119.800 -0.032 0.000 2.084 11 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 11 Q C 2.417 178.394 176.000 -0.039 0.000 0.978 11 Q CA 1.368 57.152 55.803 -0.032 0.000 0.844 11 Q CB -0.430 28.288 28.738 -0.033 0.000 0.898 11 Q HN 0.657 nan 8.270 nan 0.000 0.426 12 A N 1.471 124.261 122.820 -0.051 0.000 1.877 12 A HA -0.258 4.062 4.320 0.000 0.000 0.216 12 A C 1.747 179.291 177.584 -0.065 0.000 1.186 12 A CA 1.875 53.875 52.037 -0.061 0.000 0.620 12 A CB -0.701 18.248 19.000 -0.085 0.000 0.822 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 D N -0.289 120.070 120.400 -0.068 0.000 2.117 13 D HA -0.046 4.594 4.640 0.000 0.000 0.197 13 D C 1.986 178.255 176.300 -0.050 0.000 0.987 13 D CA 1.557 55.515 54.000 -0.070 0.000 0.829 13 D CB -0.193 40.569 40.800 -0.063 0.000 0.961 13 D HN 0.348 nan 8.370 nan 0.000 0.460 14 A N -0.112 122.685 122.820 -0.038 0.000 2.024 14 A HA -0.128 4.192 4.320 0.000 0.000 0.220 14 A C 2.152 179.722 177.584 -0.024 0.000 1.164 14 A CA 1.179 53.199 52.037 -0.028 0.000 0.643 14 A CB -0.352 18.634 19.000 -0.023 0.000 0.806 14 A HN 0.212 nan 8.150 nan 0.000 0.451 15 R N -1.890 118.594 120.500 -0.026 0.000 2.312 15 R HA 0.225 4.565 4.340 0.000 0.000 0.205 15 R C 1.139 177.429 176.300 -0.017 0.000 0.904 15 R CA 0.499 56.589 56.100 -0.017 0.000 1.052 15 R CB 0.104 30.396 30.300 -0.014 0.000 1.014 15 R HN 0.627 nan 8.270 nan 0.000 0.503 16 G N 2.446 111.225 108.800 -0.035 0.000 2.198 16 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 16 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 16 G C -0.283 174.592 174.900 -0.040 0.000 1.025 16 G CA 0.768 45.841 45.100 -0.044 0.000 0.769 16 G HN 0.528 nan 8.290 nan 0.000 0.507 17 E N -0.810 119.364 120.200 -0.044 0.000 2.299 17 E HA 0.751 5.101 4.350 0.000 0.000 0.265 17 E C -0.446 176.132 176.600 -0.037 0.000 0.911 17 E CA -1.415 54.997 56.400 0.019 0.000 0.789 17 E CB 1.285 31.026 29.700 0.069 0.000 1.246 17 E HN 0.000 nan 8.360 nan 0.000 0.427 18 F N 0.424 120.370 119.950 -0.005 0.000 2.435 18 F HA 0.168 4.695 4.527 0.000 0.000 0.316 18 F C 0.648 176.410 175.800 -0.064 0.000 1.220 18 F CA -0.502 57.496 58.000 -0.004 0.000 1.241 18 F CB 0.218 39.247 39.000 0.049 0.000 1.234 18 F HN 0.301 nan 8.300 nan 0.000 0.569 19 L N 0.607 121.840 121.223 0.017 0.000 2.436 19 L HA 0.256 4.596 4.340 0.000 0.000 0.265 19 L C 0.671 177.450 176.870 -0.152 0.000 1.168 19 L CA -0.042 54.630 54.840 -0.280 0.000 0.815 19 L CB 0.648 42.168 42.059 -0.898 0.000 1.109 19 L HN 0.768 nan 8.230 nan 0.000 0.462 20 T N -2.084 112.396 114.554 -0.124 0.000 2.847 20 T HA 0.184 4.534 4.350 0.000 0.000 0.279 20 T C 1.046 175.820 174.700 0.124 0.000 0.984 20 T CA -0.658 61.460 62.100 0.030 0.000 0.988 20 T CB 0.567 69.446 68.868 0.019 0.000 1.040 20 T HN 0.490 nan 8.240 nan 0.000 0.528 21 N N 0.206 119.027 118.700 0.201 0.000 2.244 21 N HA -0.113 4.627 4.740 0.000 0.000 0.183 21 N C 2.118 177.737 175.510 0.182 0.000 1.016 21 N CA 1.214 54.421 53.050 0.261 0.000 0.866 21 N CB -0.430 38.149 38.487 0.154 0.000 0.980 21 N HN 0.793 nan 8.380 nan 0.000 0.430 22 A N 1.037 123.915 122.820 0.097 0.000 1.902 22 A HA -0.163 4.157 4.320 0.000 0.000 0.217 22 A C 2.148 179.761 177.584 0.048 0.000 1.181 22 A CA 1.181 53.255 52.037 0.062 0.000 0.623 22 A CB -0.494 18.525 19.000 0.032 0.000 0.818 22 A HN 0.354 nan 8.150 nan 0.000 0.443 23 Q N -1.621 118.180 119.800 0.001 0.000 2.046 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 23 Q C 1.830 177.818 176.000 -0.020 0.000 0.975 23 Q CA 1.504 57.267 55.803 -0.065 0.000 0.836 23 Q CB -0.276 28.356 28.738 -0.177 0.000 0.896 23 Q HN 0.675 nan 8.270 nan 0.000 0.428 24 F N 1.423 121.405 119.950 0.053 0.000 2.095 24 F HA -0.224 4.303 4.527 0.000 0.000 0.298 24 F C 1.916 177.751 175.800 0.059 0.000 1.104 24 F CA 1.342 59.381 58.000 0.065 0.000 1.232 24 F CB -0.411 38.624 39.000 0.059 0.000 0.987 24 F HN 0.074 nan 8.300 nan 0.000 0.475 25 D N -0.086 120.460 120.400 0.243 0.000 2.123 25 D HA -0.161 4.479 4.640 0.000 0.000 0.196 25 D C 2.337 178.699 176.300 0.103 0.000 0.992 25 D CA 1.444 55.531 54.000 0.144 0.000 0.833 25 D CB -0.678 40.184 40.800 0.103 0.000 0.954 25 D HN 0.227 nan 8.370 nan 0.000 0.455 26 A N 0.548 123.413 122.820 0.076 0.000 1.858 26 A HA -0.127 4.193 4.320 0.000 0.000 0.216 26 A C 2.370 179.975 177.584 0.035 0.000 1.190 26 A CA 1.016 53.074 52.037 0.034 0.000 0.617 26 A CB -0.849 18.151 19.000 -0.001 0.000 0.827 26 A HN 0.223 nan 8.150 nan 0.000 0.443 27 L N -0.636 120.626 121.223 0.066 0.000 2.141 27 L HA -0.132 4.208 4.340 0.000 0.000 0.209 27 L C 2.879 179.883 176.870 0.224 0.000 1.094 27 L CA 1.343 56.249 54.840 0.110 0.000 0.763 27 L CB -0.380 41.815 42.059 0.226 0.000 0.908 27 L HN 0.508 nan 8.230 nan 0.000 0.437 28 S N 0.551 116.369 115.700 0.198 0.000 2.382 28 S HA -0.221 4.249 4.470 0.000 0.000 0.228 28 S C 1.788 176.463 174.600 0.126 0.000 1.027 28 S CA 1.856 60.158 58.200 0.170 0.000 0.991 28 S CB -0.298 62.984 63.200 0.137 0.000 0.823 28 S HN 0.577 nan 8.310 nan 0.000 0.469 29 N N 1.094 119.851 118.700 0.095 0.000 2.120 29 N HA -0.074 4.666 4.740 0.000 0.000 0.188 29 N C 1.869 177.419 175.510 0.067 0.000 1.024 29 N CA 1.644 54.733 53.050 0.066 0.000 0.852 29 N CB -0.625 37.888 38.487 0.043 0.000 1.003 29 N HN 0.509 nan 8.380 nan 0.000 0.424 30 L N -0.102 121.159 121.223 0.064 0.000 2.012 30 L HA -0.142 4.198 4.340 0.000 0.000 0.210 30 L C 1.935 178.888 176.870 0.138 0.000 1.073 30 L CA 1.186 56.059 54.840 0.055 0.000 0.748 30 L CB -0.306 41.715 42.059 -0.063 0.000 0.891 30 L HN 0.118 nan 8.230 nan 0.000 0.431 31 V N -0.193 119.848 119.914 0.211 0.000 2.343 31 V HA -0.295 3.825 4.120 0.000 0.000 0.247 31 V C 2.537 178.699 176.094 0.113 0.000 1.051 31 V CA 1.905 64.322 62.300 0.195 0.000 1.036 31 V CB -0.574 31.355 31.823 0.177 0.000 0.654 31 V HN 0.380 nan 8.190 nan 0.000 0.451 32 K N 0.141 120.597 120.400 0.092 0.000 2.152 32 K HA -0.127 4.193 4.320 0.000 0.000 0.206 32 K C 1.891 178.525 176.600 0.057 0.000 1.048 32 K CA 1.082 57.407 56.287 0.064 0.000 0.933 32 K CB -0.176 32.356 32.500 0.055 0.000 0.721 32 K HN 0.385 nan 8.250 nan 0.000 0.447 33 E N -0.809 119.428 120.200 0.062 0.000 2.479 33 E HA 0.094 4.444 4.350 0.000 0.000 0.193 33 E C 1.736 178.373 176.600 0.061 0.000 1.049 33 E CA 0.303 56.735 56.400 0.053 0.000 0.870 33 E CB 0.335 30.061 29.700 0.044 0.000 0.944 33 E HN 0.378 nan 8.360 nan 0.000 0.492 34 G N 2.072 110.918 108.800 0.076 0.000 2.469 34 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 34 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 34 G C 1.465 176.403 174.900 0.063 0.000 1.150 34 G CA 1.002 46.151 45.100 0.082 0.000 0.763 34 G HN 0.339 nan 8.290 nan 0.000 0.561 35 N N 0.330 119.060 118.700 0.051 0.000 2.094 35 N HA -0.133 4.607 4.740 0.000 0.000 0.191 35 N C 2.191 177.726 175.510 0.042 0.000 1.023 35 N CA 1.307 54.382 53.050 0.042 0.000 0.857 35 N CB -0.155 38.352 38.487 0.034 0.000 1.013 35 N HN 0.342 nan 8.380 nan 0.000 0.426 36 K N 0.807 121.233 120.400 0.043 0.000 2.057 36 K HA -0.148 4.172 4.320 0.000 0.000 0.207 36 K C 2.151 178.782 176.600 0.051 0.000 1.049 36 K CA 0.848 57.160 56.287 0.043 0.000 0.931 36 K CB -0.124 32.400 32.500 0.040 0.000 0.714 36 K HN 0.166 nan 8.250 nan 0.000 0.440 37 R N 0.843 121.379 120.500 0.059 0.000 2.081 37 R HA -0.136 4.204 4.340 0.000 0.000 0.235 37 R C 2.038 178.377 176.300 0.065 0.000 1.131 37 R CA 1.128 57.269 56.100 0.069 0.000 0.960 37 R CB -0.120 30.227 30.300 0.079 0.000 0.856 37 R HN 0.014 nan 8.270 nan 0.000 0.436 38 L N 1.223 122.481 121.223 0.058 0.000 2.046 38 L HA -0.172 4.168 4.340 0.000 0.000 0.208 38 L C 1.963 178.860 176.870 0.045 0.000 1.077 38 L CA 1.727 56.598 54.840 0.050 0.000 0.747 38 L CB -0.725 41.360 42.059 0.044 0.000 0.896 38 L HN 0.174 nan 8.230 nan 0.000 0.432 39 D N -0.403 120.023 120.400 0.043 0.000 2.104 39 D HA -0.166 4.474 4.640 0.000 0.000 0.194 39 D C 2.212 178.538 176.300 0.044 0.000 0.994 39 D CA 1.550 55.573 54.000 0.038 0.000 0.830 39 D CB 0.015 40.836 40.800 0.035 0.000 0.959 39 D HN 0.313 nan 8.370 nan 0.000 0.452 40 A N 0.619 123.470 122.820 0.053 0.000 1.877 40 A HA -0.154 4.166 4.320 0.000 0.000 0.216 40 A C 2.590 180.213 177.584 0.066 0.000 1.186 40 A CA 1.454 53.529 52.037 0.064 0.000 0.620 40 A CB -0.809 18.238 19.000 0.079 0.000 0.822 40 A HN 0.154 nan 8.150 nan 0.000 0.443 41 V N 0.938 120.889 119.914 0.062 0.000 2.295 41 V HA -0.267 3.853 4.120 0.000 0.000 0.246 41 V C 2.478 178.598 176.094 0.044 0.000 1.049 41 V CA 2.369 64.702 62.300 0.055 0.000 1.024 41 V CB -1.156 30.701 31.823 0.056 0.000 0.648 41 V HN 0.787 nan 8.190 nan 0.000 0.447 42 N N 0.470 119.195 118.700 0.040 0.000 2.084 42 N HA -0.193 4.547 4.740 0.000 0.000 0.190 42 N C 1.968 177.496 175.510 0.030 0.000 1.030 42 N CA 1.749 54.819 53.050 0.032 0.000 0.849 42 N CB -0.222 38.282 38.487 0.029 0.000 1.012 42 N HN 0.380 nan 8.380 nan 0.000 0.423 43 R N -0.161 120.360 120.500 0.034 0.000 2.073 43 R HA -0.010 4.330 4.340 0.000 0.000 0.234 43 R C 2.294 178.615 176.300 0.035 0.000 1.134 43 R CA 1.579 57.698 56.100 0.032 0.000 0.952 43 R CB -0.400 29.920 30.300 0.033 0.000 0.850 43 R HN 0.352 nan 8.270 nan 0.000 0.433 44 I N 0.008 120.607 120.570 0.048 0.000 2.202 44 I HA -0.242 3.928 4.170 0.000 0.000 0.242 44 I C 2.081 178.221 176.117 0.038 0.000 1.091 44 I CA 1.342 62.677 61.300 0.058 0.000 1.368 44 I CB -0.432 37.624 38.000 0.094 0.000 1.058 44 I HN 0.188 nan 8.210 nan 0.000 0.410 45 T N 0.062 114.633 114.554 0.027 0.000 2.746 45 T HA -0.145 4.205 4.350 0.000 0.000 0.267 45 T C 2.011 176.718 174.700 0.012 0.000 1.039 45 T CA 1.721 63.828 62.100 0.012 0.000 1.142 45 T CB -0.189 68.686 68.868 0.011 0.000 0.866 45 T HN 0.262 nan 8.240 nan 0.000 0.444 46 S N 1.656 117.365 115.700 0.016 0.000 2.474 46 S HA -0.015 4.455 4.470 0.000 0.000 0.235 46 S C 1.232 175.839 174.600 0.012 0.000 0.997 46 S CA 0.735 58.943 58.200 0.014 0.000 0.949 46 S CB -0.214 62.995 63.200 0.015 0.000 0.766 46 S HN 0.545 nan 8.310 nan 0.000 0.517 47 N N 0.214 118.922 118.700 0.014 0.000 2.291 47 N HA 0.419 5.159 4.740 0.000 0.000 0.244 47 N C 1.068 176.586 175.510 0.013 0.000 1.216 47 N CA 0.324 53.382 53.050 0.012 0.000 0.879 47 N CB 0.384 38.879 38.487 0.012 0.000 1.167 47 N HN 0.231 nan 8.380 nan 0.000 0.515 48 A N 0.130 122.957 122.820 0.012 0.000 1.908 48 A HA -0.176 4.144 4.320 0.000 0.000 0.218 48 A C 2.199 179.789 177.584 0.010 0.000 1.181 48 A CA 1.828 53.872 52.037 0.011 0.000 0.627 48 A CB -0.592 18.407 19.000 -0.002 0.000 0.818 48 A HN 0.269 nan 8.150 nan 0.000 0.445 49 S N -0.681 115.023 115.700 0.008 0.000 2.356 49 S HA -0.130 4.340 4.470 0.000 0.000 0.223 49 S C 2.079 176.684 174.600 0.008 0.000 1.032 49 S CA 1.828 60.033 58.200 0.009 0.000 1.005 49 S CB -0.570 62.635 63.200 0.009 0.000 0.867 49 S HN 0.705 nan 8.310 nan 0.000 0.449 50 T N 2.542 117.100 114.554 0.006 0.000 2.777 50 T HA 0.057 4.407 4.350 0.000 0.000 0.266 50 T C 1.745 176.443 174.700 -0.003 0.000 1.040 50 T CA 0.959 63.060 62.100 0.002 0.000 1.141 50 T CB -0.389 68.479 68.868 0.001 0.000 0.868 50 T HN 0.285 nan 8.240 nan 0.000 0.444 51 I N 0.726 121.296 120.570 -0.001 0.000 2.163 51 I HA -0.177 3.993 4.170 0.000 0.000 0.243 51 I C 2.452 178.563 176.117 -0.009 0.000 1.085 51 I CA 1.062 62.359 61.300 -0.006 0.000 1.347 51 I CB -0.443 37.563 38.000 0.011 0.000 1.044 51 I HN 0.101 nan 8.210 nan 0.000 0.408 52 V N 0.891 120.807 119.914 0.003 0.000 2.270 52 V HA -0.267 3.853 4.120 0.000 0.000 0.245 52 V C 2.692 178.780 176.094 -0.011 0.000 1.043 52 V CA 2.008 64.309 62.300 0.001 0.000 1.014 52 V CB -0.990 30.843 31.823 0.015 0.000 0.645 52 V HN 0.489 nan 8.190 nan 0.000 0.447 53 A N 0.165 122.986 122.820 0.001 0.000 1.902 53 A HA -0.274 4.046 4.320 0.000 0.000 0.217 53 A C 2.045 179.621 177.584 -0.013 0.000 1.181 53 A CA 2.335 54.376 52.037 0.007 0.000 0.623 53 A CB -0.898 18.113 19.000 0.018 0.000 0.818 53 A HN 0.695 nan 8.150 nan 0.000 0.443 54 N N -0.069 118.618 118.700 -0.021 0.000 2.120 54 N HA -0.082 4.658 4.740 0.000 0.000 0.188 54 N C 1.988 177.458 175.510 -0.065 0.000 1.024 54 N CA 1.020 54.051 53.050 -0.033 0.000 0.852 54 N CB -0.244 38.225 38.487 -0.030 0.000 1.003 54 N HN 0.498 nan 8.380 nan 0.000 0.424 55 A N 1.177 123.950 122.820 -0.078 0.000 1.902 55 A HA -0.017 4.303 4.320 0.000 0.000 0.217 55 A C 2.313 179.775 177.584 -0.203 0.000 1.181 55 A CA 1.653 53.620 52.037 -0.117 0.000 0.623 55 A CB -0.788 18.155 19.000 -0.095 0.000 0.818 55 A HN 0.355 nan 8.150 nan 0.000 0.443 56 A N -0.098 122.596 122.820 -0.211 0.000 1.877 56 A HA -0.167 4.153 4.320 0.000 0.000 0.216 56 A C 2.251 179.531 177.584 -0.507 0.000 1.186 56 A CA 1.538 53.321 52.037 -0.423 0.000 0.620 56 A CB -0.503 18.408 19.000 -0.149 0.000 0.822 56 A HN 0.545 nan 8.150 nan 0.000 0.443 57 R N -0.539 119.875 120.500 -0.143 0.000 2.083 57 R HA -0.139 4.201 4.340 0.000 0.000 0.237 57 R C 2.521 178.783 176.300 -0.064 0.000 1.137 57 R CA 1.354 57.450 56.100 -0.007 0.000 0.951 57 R CB -0.566 29.750 30.300 0.026 0.000 0.851 57 R HN 0.520 nan 8.270 nan 0.000 0.434 58 A N 1.405 124.160 122.820 -0.108 0.000 1.883 58 A HA -0.186 4.134 4.320 0.000 0.000 0.217 58 A C 2.124 179.631 177.584 -0.128 0.000 1.186 58 A CA 1.276 53.258 52.037 -0.091 0.000 0.624 58 A CB -0.576 18.371 19.000 -0.089 0.000 0.822 58 A HN 0.261 nan 8.150 nan 0.000 0.444 59 L N -0.769 120.295 121.223 -0.265 0.000 1.989 59 L HA -0.133 4.207 4.340 0.000 0.000 0.211 59 L C 2.255 179.024 176.870 -0.169 0.000 1.071 59 L CA 2.086 56.746 54.840 -0.299 0.000 0.749 59 L CB -0.853 40.890 42.059 -0.528 0.000 0.890 59 L HN 0.449 nan 8.230 nan 0.000 0.431 60 F N -0.721 119.228 119.950 -0.001 0.000 2.293 60 F HA -0.097 4.430 4.527 0.000 0.000 0.300 60 F C 2.401 178.202 175.800 0.001 0.000 1.086 60 F CA 0.377 58.378 58.000 0.002 0.000 1.375 60 F CB -0.595 38.410 39.000 0.008 0.000 1.045 60 F HN 0.244 nan 8.300 nan 0.000 0.516 61 A N 0.305 123.208 122.820 0.137 0.000 1.929 61 A HA -0.141 4.179 4.320 0.000 0.000 0.216 61 A C 2.010 179.625 177.584 0.051 0.000 1.176 61 A CA 1.427 53.512 52.037 0.080 0.000 0.628 61 A CB -0.498 18.528 19.000 0.044 0.000 0.816 61 A HN 0.368 nan 8.150 nan 0.000 0.444 62 E N -0.492 119.727 120.200 0.030 0.000 2.170 62 E HA -0.043 4.307 4.350 0.000 0.000 0.191 62 E C 0.373 176.991 176.600 0.030 0.000 0.981 62 E CA 0.618 57.027 56.400 0.016 0.000 0.830 62 E CB 0.073 29.768 29.700 -0.009 0.000 0.775 62 E HN 0.630 nan 8.360 nan 0.000 0.470 63 Q N 0.800 120.634 119.800 0.057 0.000 2.849 63 Q HA 0.132 4.472 4.340 0.000 0.000 0.289 63 Q C -2.071 173.995 176.000 0.111 0.000 1.012 63 Q CA -1.418 54.427 55.803 0.070 0.000 0.899 63 Q CB 1.230 30.007 28.738 0.065 0.000 1.235 63 Q HN 0.130 nan 8.270 nan 0.000 0.457 64 P HA -0.262 nan 4.420 nan 0.000 0.221 64 P C 1.289 178.612 177.300 0.039 0.000 1.145 64 P CA 1.236 64.377 63.100 0.067 0.000 0.795 64 P CB 0.326 32.050 31.700 0.039 0.000 0.775 65 Q N 0.617 120.437 119.800 0.033 0.000 2.226 65 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 65 Q C 2.090 178.099 176.000 0.015 0.000 0.975 65 Q CA 1.284 57.094 55.803 0.011 0.000 0.866 65 Q CB -1.467 27.277 28.738 0.010 0.000 0.915 65 Q HN 0.314 nan 8.270 nan 0.000 0.440 66 L N 0.960 122.215 121.223 0.054 0.000 2.141 66 L HA -0.042 4.298 4.340 0.000 0.000 0.209 66 L C 2.285 179.142 176.870 -0.022 0.000 1.094 66 L CA 1.149 56.023 54.840 0.058 0.000 0.763 66 L CB -0.412 41.758 42.059 0.185 0.000 0.908 66 L HN 0.285 nan 8.230 nan 0.000 0.437 67 I N -3.869 116.664 120.570 -0.061 0.000 3.914 67 I HA 0.170 4.340 4.170 0.000 0.000 0.333 67 I C 0.137 176.227 176.117 -0.045 0.000 1.449 67 I CA -0.330 60.904 61.300 -0.109 0.000 1.135 67 I CB 0.030 37.894 38.000 -0.226 0.000 1.073 67 I HN 0.037 nan 8.210 nan 0.000 0.401 68 Q N 2.245 122.002 119.800 -0.071 0.000 2.230 68 Q HA 0.479 4.819 4.340 0.000 0.000 0.248 68 Q C -2.432 173.371 176.000 -0.328 0.000 0.915 68 Q CA -2.253 53.463 55.803 -0.146 0.000 0.900 68 Q CB 0.705 29.378 28.738 -0.108 0.000 1.229 68 Q HN 0.033 nan 8.270 nan 0.000 0.439 69 P HA -0.025 nan 4.420 nan 0.000 0.261 69 P C 0.608 177.575 177.300 -0.556 0.000 1.173 69 P CA 1.457 63.843 63.100 -1.190 0.000 0.760 69 P CB 0.309 31.537 31.700 -0.788 0.000 0.783 70 G N 1.933 110.503 108.800 -0.384 0.000 2.258 70 G HA2 -0.172 3.788 3.960 0.000 0.000 0.233 70 G HA3 -0.172 3.788 3.960 0.000 0.000 0.233 70 G C 0.717 175.613 174.900 -0.007 0.000 1.006 70 G CA -0.143 44.904 45.100 -0.088 0.000 0.620 70 G HN 0.874 nan 8.290 nan 0.000 0.511 76 Y N 2.669 122.905 120.300 -0.108 0.000 2.336 76 Y HA 0.464 5.014 4.550 0.000 0.000 0.331 76 Y C 0.750 176.610 175.900 -0.067 0.000 1.211 76 Y CA 1.249 59.289 58.100 -0.100 0.000 1.346 76 Y CB 0.613 39.030 38.460 -0.072 0.000 1.271 76 Y HN 1.381 nan 8.280 nan 0.000 0.538 77 T N 1.161 115.132 114.554 -0.971 0.000 0.541 77 T HA -0.194 4.156 4.350 0.000 0.000 0.774 77 T C 0.116 174.617 174.700 -0.332 0.000 0.992 77 T CA 0.309 61.976 62.100 -0.723 0.000 4.077 77 T CB -1.395 67.169 68.868 -0.507 0.000 2.303 77 T HN 0.937 nan 8.240 nan 0.000 0.398 78 N N 0.522 119.081 118.700 -0.235 0.000 2.309 78 N HA -0.094 4.646 4.740 0.000 0.000 0.182 78 N C 2.137 177.591 175.510 -0.093 0.000 1.018 78 N CA 0.585 53.555 53.050 -0.134 0.000 0.876 78 N CB -0.121 38.308 38.487 -0.097 0.000 0.972 78 N HN 0.381 nan 8.380 nan 0.000 0.434 79 R N 1.693 122.134 120.500 -0.099 0.000 2.070 79 R HA 0.022 4.362 4.340 0.000 0.000 0.233 79 R C 1.910 178.187 176.300 -0.038 0.000 1.137 79 R CA 1.410 57.476 56.100 -0.057 0.000 0.945 79 R CB -0.372 29.895 30.300 -0.055 0.000 0.845 79 R HN 0.286 nan 8.270 nan 0.000 0.430 80 R N -0.422 120.044 120.500 -0.057 0.000 2.092 80 R HA -0.099 4.241 4.340 0.000 0.000 0.231 80 R C 2.196 178.490 176.300 -0.009 0.000 1.119 80 R CA 1.372 57.459 56.100 -0.021 0.000 0.970 80 R CB -0.359 29.927 30.300 -0.023 0.000 0.864 80 R HN 0.129 nan 8.270 nan 0.000 0.440 81 M N 0.959 120.530 119.600 -0.049 0.000 2.117 81 M HA -0.066 4.414 4.480 0.000 0.000 0.262 81 M C 2.111 178.430 176.300 0.031 0.000 1.065 81 M CA 1.726 57.009 55.300 -0.028 0.000 1.114 81 M CB -0.405 32.143 32.600 -0.087 0.000 1.361 81 M HN 0.095 nan 8.290 nan 0.000 0.408 82 A N -0.165 122.661 122.820 0.011 0.000 1.902 82 A HA 0.038 4.358 4.320 0.000 0.000 0.217 82 A C 2.406 180.018 177.584 0.047 0.000 1.181 82 A CA 2.203 54.257 52.037 0.027 0.000 0.623 82 A CB -1.516 17.489 19.000 0.009 0.000 0.818 82 A HN 0.665 nan 8.150 nan 0.000 0.443 83 A N -1.149 121.698 122.820 0.045 0.000 1.908 83 A HA -0.228 4.092 4.320 0.000 0.000 0.218 83 A C 2.416 180.056 177.584 0.094 0.000 1.181 83 A CA 1.775 53.851 52.037 0.065 0.000 0.627 83 A CB -1.422 17.617 19.000 0.064 0.000 0.818 83 A HN 0.786 nan 8.150 nan 0.000 0.445 84 C N -0.572 118.789 119.300 0.101 0.000 2.432 84 C HA -0.022 4.438 4.460 0.000 0.000 0.277 84 C C 2.642 177.707 174.990 0.125 0.000 1.249 84 C CA 1.157 60.252 59.018 0.129 0.000 1.725 84 C CB -1.568 26.280 27.740 0.180 0.000 2.028 84 C HN 0.593 nan 8.230 nan 0.000 0.477 85 L N 0.575 121.871 121.223 0.122 0.000 2.046 85 L HA -0.136 4.204 4.340 0.000 0.000 0.208 85 L C 2.978 179.893 176.870 0.075 0.000 1.077 85 L CA 1.896 56.795 54.840 0.099 0.000 0.747 85 L CB -0.846 41.269 42.059 0.092 0.000 0.896 85 L HN 0.408 nan 8.230 nan 0.000 0.432 86 R N 0.370 120.914 120.500 0.073 0.000 2.083 86 R HA -0.202 4.138 4.340 0.000 0.000 0.237 86 R C 1.812 178.159 176.300 0.078 0.000 1.137 86 R CA 2.147 58.286 56.100 0.064 0.000 0.951 86 R CB -0.210 30.126 30.300 0.061 0.000 0.851 86 R HN 0.296 nan 8.270 nan 0.000 0.434 87 D N 0.296 120.759 120.400 0.104 0.000 2.123 87 D HA -0.180 4.460 4.640 0.000 0.000 0.196 87 D C 1.981 178.349 176.300 0.114 0.000 0.992 87 D CA 1.607 55.686 54.000 0.133 0.000 0.833 87 D CB -0.151 40.768 40.800 0.199 0.000 0.954 87 D HN 0.307 nan 8.370 nan 0.000 0.455 88 M N 0.161 119.816 119.600 0.092 0.000 2.117 88 M HA -0.144 4.336 4.480 0.000 0.000 0.262 88 M C 1.986 178.322 176.300 0.060 0.000 1.065 88 M CA 1.368 56.712 55.300 0.073 0.000 1.114 88 M CB -0.276 32.351 32.600 0.046 0.000 1.361 88 M HN 0.019 nan 8.290 nan 0.000 0.408 89 E N 0.587 120.814 120.200 0.045 0.000 2.072 89 E HA -0.133 4.217 4.350 0.000 0.000 0.191 89 E C 1.927 178.523 176.600 -0.008 0.000 0.985 89 E CA 1.118 57.527 56.400 0.015 0.000 0.801 89 E CB -0.167 29.540 29.700 0.011 0.000 0.750 89 E HN 0.507 nan 8.360 nan 0.000 0.452 90 I N 1.036 121.626 120.570 0.033 0.000 2.179 90 I HA -0.253 3.917 4.170 0.000 0.000 0.242 90 I C 2.202 178.381 176.117 0.104 0.000 1.088 90 I CA 0.695 62.032 61.300 0.063 0.000 1.357 90 I CB -0.186 37.899 38.000 0.142 0.000 1.051 90 I HN 0.150 nan 8.210 nan 0.000 0.409 91 I N 0.283 120.915 120.570 0.104 0.000 2.179 91 I HA -0.269 3.901 4.170 0.000 0.000 0.242 91 I C 2.553 178.677 176.117 0.012 0.000 1.088 91 I CA 1.531 62.887 61.300 0.094 0.000 1.357 91 I CB -1.121 36.941 38.000 0.104 0.000 1.051 91 I HN 0.258 nan 8.210 nan 0.000 0.409 92 L N 1.113 122.341 121.223 0.009 0.000 2.083 92 L HA -0.184 4.156 4.340 0.000 0.000 0.209 92 L C 2.760 179.523 176.870 -0.177 0.000 1.083 92 L CA 1.739 56.566 54.840 -0.020 0.000 0.752 92 L CB -0.744 41.343 42.059 0.047 0.000 0.899 92 L HN 0.130 nan 8.230 nan 0.000 0.433 93 R N -1.949 118.392 120.500 -0.265 0.000 2.073 93 R HA -0.225 4.115 4.340 0.000 0.000 0.234 93 R C 2.267 177.971 176.300 -0.992 0.000 1.134 93 R CA 2.024 57.766 56.100 -0.596 0.000 0.952 93 R CB -0.563 29.370 30.300 -0.610 0.000 0.850 93 R HN 0.391 nan 8.270 nan 0.000 0.433 94 Y N -0.187 119.776 120.300 -0.562 0.000 2.293 94 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 94 Y C 2.217 177.923 175.900 -0.323 0.000 1.137 94 Y CA 1.017 58.869 58.100 -0.413 0.000 1.202 94 Y CB -0.102 38.268 38.460 -0.150 0.000 0.990 94 Y HN -0.086 nan 8.280 nan 0.000 0.537 95 V N -0.299 119.479 119.914 -0.227 0.000 2.343 95 V HA -0.304 3.816 4.120 0.000 0.000 0.247 95 V C 2.450 178.361 176.094 -0.305 0.000 1.051 95 V CA 2.415 64.504 62.300 -0.352 0.000 1.036 95 V CB -1.203 30.224 31.823 -0.658 0.000 0.654 95 V HN 0.617 nan 8.190 nan 0.000 0.451 96 T N -2.470 111.924 114.554 -0.267 0.000 2.867 96 T HA -0.223 4.127 4.350 0.000 0.000 0.268 96 T C 1.847 176.524 174.700 -0.038 0.000 1.057 96 T CA 1.455 63.470 62.100 -0.142 0.000 1.136 96 T CB -0.519 68.275 68.868 -0.124 0.000 0.874 96 T HN 0.393 nan 8.240 nan 0.000 0.466 97 Y N 2.257 122.476 120.300 -0.136 0.000 2.181 97 Y HA 0.242 4.792 4.550 0.000 0.000 0.288 97 Y C 3.090 178.898 175.900 -0.153 0.000 1.146 97 Y CA -0.079 57.951 58.100 -0.117 0.000 1.164 97 Y CB -1.445 36.961 38.460 -0.089 0.000 0.982 97 Y HN 0.365 nan 8.280 nan 0.000 0.515 98 A N 0.140 122.897 122.820 -0.105 0.000 1.933 98 A HA -0.138 4.182 4.320 0.000 0.000 0.218 98 A C 2.341 179.679 177.584 -0.411 0.000 1.175 98 A CA 1.582 53.363 52.037 -0.426 0.000 0.628 98 A CB -1.047 17.400 19.000 -0.921 0.000 0.814 98 A HN 0.439 nan 8.150 nan 0.000 0.444 99 I N -0.460 119.978 120.570 -0.219 0.000 2.179 99 I HA -0.203 3.967 4.170 0.000 0.000 0.242 99 I C 2.470 178.622 176.117 0.057 0.000 1.088 99 I CA 0.886 62.211 61.300 0.041 0.000 1.357 99 I CB -0.321 37.734 38.000 0.092 0.000 1.051 99 I HN 0.309 nan 8.210 nan 0.000 0.409 100 L N 1.309 122.557 121.223 0.042 0.000 2.046 100 L HA -0.173 4.167 4.340 0.000 0.000 0.208 100 L C 2.600 179.506 176.870 0.061 0.000 1.077 100 L CA 2.430 57.307 54.840 0.062 0.000 0.747 100 L CB -1.034 41.065 42.059 0.066 0.000 0.896 100 L HN 0.232 nan 8.230 nan 0.000 0.432 101 A N -0.852 121.985 122.820 0.029 0.000 2.014 101 A HA 0.143 4.463 4.320 0.000 0.000 0.218 101 A C 1.699 179.303 177.584 0.034 0.000 1.163 101 A CA 1.146 53.203 52.037 0.033 0.000 0.652 101 A CB -0.709 18.288 19.000 -0.005 0.000 0.808 101 A HN 0.757 nan 8.150 nan 0.000 0.449 102 G N -1.179 107.645 108.800 0.039 0.000 2.176 102 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 102 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 102 G C -0.231 174.720 174.900 0.085 0.000 1.024 102 G CA 0.522 45.670 45.100 0.079 0.000 0.755 102 G HN 0.791 nan 8.290 nan 0.000 0.507 103 D N -1.237 119.190 120.400 0.045 0.000 2.803 103 D HA 0.378 5.018 4.640 0.000 0.000 0.218 103 D C 1.230 177.487 176.300 -0.071 0.000 1.245 103 D CA 0.200 54.227 54.000 0.045 0.000 0.821 103 D CB 1.019 41.824 40.800 0.008 0.000 1.626 103 D HN 0.309 nan 8.370 nan 0.000 0.487 104 S N 0.945 116.659 115.700 0.023 0.000 2.603 104 S HA -0.086 4.384 4.470 0.000 0.000 0.220 104 S C 1.821 176.394 174.600 -0.044 0.000 0.967 104 S CA 1.043 59.207 58.200 -0.060 0.000 0.920 104 S CB -0.190 63.091 63.200 0.135 0.000 0.773 104 S HN 0.458 nan 8.310 nan 0.000 0.529 105 S N 2.024 117.710 115.700 -0.022 0.000 2.368 105 S HA -0.185 4.285 4.470 0.000 0.000 0.226 105 S C 1.780 176.366 174.600 -0.023 0.000 1.044 105 S CA 1.328 59.517 58.200 -0.018 0.000 1.062 105 S CB -1.360 61.834 63.200 -0.011 0.000 0.931 105 S HN 0.478 nan 8.310 nan 0.000 0.440 106 V N 1.439 121.347 119.914 -0.010 0.000 2.407 106 V HA -0.093 4.027 4.120 0.000 0.000 0.248 106 V C 2.363 178.473 176.094 0.027 0.000 1.055 106 V CA 2.050 64.373 62.300 0.037 0.000 1.049 106 V CB -0.583 31.300 31.823 0.101 0.000 0.662 106 V HN 0.553 nan 8.190 nan 0.000 0.455 107 L N 0.612 121.833 121.223 -0.003 0.000 2.027 107 L HA -0.112 4.228 4.340 0.000 0.000 0.206 107 L C 2.237 179.034 176.870 -0.122 0.000 1.074 107 L CA 2.525 57.330 54.840 -0.058 0.000 0.745 107 L CB -1.104 40.909 42.059 -0.077 0.000 0.898 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 D N -0.331 120.024 120.400 -0.076 0.000 2.117 108 D HA -0.173 4.467 4.640 0.000 0.000 0.198 108 D C 1.697 177.941 176.300 -0.094 0.000 0.982 108 D CA 1.558 55.517 54.000 -0.069 0.000 0.828 108 D CB -0.193 40.587 40.800 -0.033 0.000 0.967 108 D HN 0.467 nan 8.370 nan 0.000 0.464 109 D N 0.594 120.940 120.400 -0.089 0.000 2.120 109 D HA -0.024 4.616 4.640 0.000 0.000 0.202 109 D C 1.892 178.110 176.300 -0.135 0.000 0.972 109 D CA 0.670 54.617 54.000 -0.089 0.000 0.837 109 D CB -0.000 40.767 40.800 -0.055 0.000 0.989 109 D HN 0.191 nan 8.370 nan 0.000 0.469 110 R N -0.693 119.687 120.500 -0.201 0.000 2.317 110 R HA 0.168 4.508 4.340 0.000 0.000 0.208 110 R C 1.435 177.376 176.300 -0.600 0.000 0.914 110 R CA -0.074 55.846 56.100 -0.299 0.000 1.060 110 R CB 0.528 30.729 30.300 -0.164 0.000 1.015 110 R HN 0.183 nan 8.270 nan 0.000 0.498 111 C N -1.131 117.821 119.300 -0.580 0.000 2.794 111 C HA 0.253 4.713 4.460 0.000 0.000 0.443 111 C C 1.891 176.718 174.990 -0.271 0.000 1.484 111 C CA -0.211 58.470 59.018 -0.562 0.000 2.501 111 C CB -0.275 27.005 27.740 -0.767 0.000 2.715 111 C HN 0.345 nan 8.230 nan 0.000 0.570 112 L N 1.857 122.961 121.223 -0.199 0.000 2.217 112 L HA 0.057 4.397 4.340 0.000 0.000 0.211 112 L C 0.652 177.460 176.870 -0.103 0.000 1.107 112 L CA 0.741 55.512 54.840 -0.114 0.000 0.783 112 L CB -0.925 41.094 42.059 -0.066 0.000 0.919 112 L HN 0.469 nan 8.230 nan 0.000 0.442 113 N N 0.944 119.576 118.700 -0.112 0.000 2.434 113 N HA 0.137 4.877 4.740 0.000 0.000 0.268 113 N C 1.022 176.476 175.510 -0.094 0.000 1.256 113 N CA 1.135 54.132 53.050 -0.088 0.000 0.914 113 N CB 0.531 38.969 38.487 -0.083 0.000 1.088 113 N HN 0.320 nan 8.380 nan 0.000 0.478 114 G N 2.908 111.661 108.800 -0.078 0.000 2.184 114 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 114 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 114 G C 0.820 175.646 174.900 -0.124 0.000 0.975 114 G CA 0.413 45.463 45.100 -0.083 0.000 0.642 114 G HN 0.564 nan 8.290 nan 0.000 0.536 115 L N -0.084 121.048 121.223 -0.153 0.000 2.046 115 L HA -0.054 4.286 4.340 0.000 0.000 0.208 115 L C 3.007 179.725 176.870 -0.252 0.000 1.077 115 L CA 2.452 57.129 54.840 -0.272 0.000 0.747 115 L CB -0.354 41.568 42.059 -0.229 0.000 0.896 115 L HN 0.531 nan 8.230 nan 0.000 0.432 116 R N 0.372 120.828 120.500 -0.073 0.000 2.115 116 R HA -0.271 4.069 4.340 0.000 0.000 0.239 116 R C 1.909 178.221 176.300 0.020 0.000 1.133 116 R CA 2.284 58.400 56.100 0.027 0.000 0.935 116 R CB -0.270 30.046 30.300 0.028 0.000 0.853 116 R HN 0.229 nan 8.270 nan 0.000 0.433 117 E N -0.167 120.020 120.200 -0.021 0.000 2.110 117 E HA -0.117 4.233 4.350 0.000 0.000 0.193 117 E C 2.034 178.619 176.600 -0.025 0.000 0.988 117 E CA 1.929 58.320 56.400 -0.015 0.000 0.804 117 E CB -0.405 29.280 29.700 -0.026 0.000 0.745 117 E HN 0.432 nan 8.360 nan 0.000 0.458 118 T N 0.098 114.595 114.554 -0.095 0.000 2.701 118 T HA -0.133 4.217 4.350 0.000 0.000 0.263 118 T C 1.301 175.987 174.700 -0.022 0.000 1.040 118 T CA 1.183 63.213 62.100 -0.117 0.000 1.147 118 T CB -0.410 68.304 68.868 -0.257 0.000 0.865 118 T HN 0.148 nan 8.240 nan 0.000 0.426 119 Y N 2.046 122.353 120.300 0.011 0.000 2.224 119 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 119 Y C 2.656 178.566 175.900 0.016 0.000 1.146 119 Y CA 0.374 58.484 58.100 0.016 0.000 1.182 119 Y CB -0.822 37.649 38.460 0.019 0.000 0.983 119 Y HN 0.360 nan 8.280 nan 0.000 0.524 120 Q N -0.709 119.189 119.800 0.164 0.000 2.079 120 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 120 Q C 2.551 178.593 176.000 0.071 0.000 0.974 120 Q CA 1.390 57.251 55.803 0.097 0.000 0.840 120 Q CB -0.359 28.418 28.738 0.065 0.000 0.898 120 Q HN 0.472 nan 8.270 nan 0.000 0.430 121 A N 0.623 123.478 122.820 0.058 0.000 1.969 121 A HA -0.095 4.225 4.320 0.000 0.000 0.218 121 A C 1.972 179.587 177.584 0.052 0.000 1.169 121 A CA 0.968 53.030 52.037 0.042 0.000 0.635 121 A CB -0.367 18.648 19.000 0.024 0.000 0.810 121 A HN 0.263 nan 8.150 nan 0.000 0.445 122 L N -1.894 119.376 121.223 0.078 0.000 2.270 122 L HA 0.204 4.544 4.340 0.000 0.000 0.210 122 L C 1.750 178.667 176.870 0.077 0.000 1.104 122 L CA 0.710 55.600 54.840 0.084 0.000 0.804 122 L CB -0.149 41.984 42.059 0.124 0.000 0.937 122 L HN 0.557 nan 8.230 nan 0.000 0.450 123 G N -0.032 108.818 108.800 0.083 0.000 2.131 123 G HA2 -0.222 3.738 3.960 0.000 0.000 0.223 123 G HA3 -0.222 3.738 3.960 0.000 0.000 0.223 123 G C 0.236 175.165 174.900 0.049 0.000 0.990 123 G CA 0.056 45.191 45.100 0.059 0.000 0.671 123 G HN 0.215 nan 8.290 nan 0.000 0.521 124 T N 3.274 117.868 114.554 0.067 0.000 2.832 124 T HA 0.495 4.845 4.350 0.000 0.000 0.296 124 T C -1.804 172.845 174.700 -0.085 0.000 0.968 124 T CA -0.426 61.662 62.100 -0.021 0.000 1.107 124 T CB 1.798 70.632 68.868 -0.058 0.000 0.916 124 T HN 0.204 nan 8.240 nan 0.000 0.517 125 P HA 0.170 nan 4.420 nan 0.000 0.271 125 P C 1.103 178.309 177.300 -0.157 0.000 1.380 125 P CA -0.208 62.841 63.100 -0.085 0.000 0.992 125 P CB 0.419 32.091 31.700 -0.046 0.000 1.230 126 G N 3.778 112.504 108.800 -0.124 0.000 2.462 126 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 126 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 126 G C 1.559 176.426 174.900 -0.056 0.000 1.121 126 G CA 0.965 46.001 45.100 -0.107 0.000 0.758 126 G HN 0.526 nan 8.290 nan 0.000 0.559 127 S N 0.614 116.294 115.700 -0.033 0.000 2.382 127 S HA -0.098 4.372 4.470 0.000 0.000 0.228 127 S C 2.417 176.998 174.600 -0.030 0.000 1.027 127 S CA 1.674 59.864 58.200 -0.017 0.000 0.991 127 S CB -0.406 62.789 63.200 -0.009 0.000 0.823 127 S HN 0.242 nan 8.310 nan 0.000 0.469 128 S N 1.370 117.041 115.700 -0.049 0.000 2.387 128 S HA 0.036 4.506 4.470 0.000 0.000 0.226 128 S C 1.970 176.530 174.600 -0.067 0.000 1.026 128 S CA 1.005 59.176 58.200 -0.048 0.000 0.972 128 S CB -0.516 62.663 63.200 -0.035 0.000 0.814 128 S HN 0.424 nan 8.310 nan 0.000 0.477 129 V N 2.232 122.083 119.914 -0.105 0.000 2.343 129 V HA -0.212 3.908 4.120 0.000 0.000 0.247 129 V C 2.670 178.752 176.094 -0.020 0.000 1.051 129 V CA 1.718 63.962 62.300 -0.093 0.000 1.036 129 V CB -1.237 30.481 31.823 -0.174 0.000 0.654 129 V HN 0.540 nan 8.190 nan 0.000 0.451 130 A N -0.289 122.528 122.820 -0.005 0.000 1.933 130 A HA -0.156 4.164 4.320 0.000 0.000 0.218 130 A C 2.386 179.973 177.584 0.006 0.000 1.175 130 A CA 2.014 54.065 52.037 0.023 0.000 0.628 130 A CB -0.628 18.387 19.000 0.025 0.000 0.814 130 A HN 0.353 nan 8.150 nan 0.000 0.444 131 V N -0.315 119.588 119.914 -0.019 0.000 2.427 131 V HA -0.222 3.898 4.120 0.000 0.000 0.248 131 V C 3.025 179.089 176.094 -0.049 0.000 1.051 131 V CA 1.823 64.103 62.300 -0.033 0.000 1.048 131 V CB -1.108 30.689 31.823 -0.043 0.000 0.666 131 V HN 0.616 nan 8.190 nan 0.000 0.456 132 A N -0.054 122.732 122.820 -0.057 0.000 1.902 132 A HA -0.153 4.167 4.320 0.000 0.000 0.217 132 A C 2.172 179.741 177.584 -0.025 0.000 1.181 132 A CA 1.779 53.773 52.037 -0.071 0.000 0.623 132 A CB -0.497 18.454 19.000 -0.081 0.000 0.818 132 A HN 0.501 nan 8.150 nan 0.000 0.443 133 I N -0.510 120.075 120.570 0.026 0.000 2.179 133 I HA -0.278 3.892 4.170 0.000 0.000 0.242 133 I C 2.675 178.817 176.117 0.042 0.000 1.088 133 I CA 1.199 62.560 61.300 0.101 0.000 1.357 133 I CB -0.396 37.695 38.000 0.151 0.000 1.051 133 I HN 0.332 nan 8.210 nan 0.000 0.409 134 Q N 0.779 120.579 119.800 0.001 0.000 2.135 134 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 134 Q C 2.183 178.107 176.000 -0.125 0.000 0.981 134 Q CA 1.372 57.142 55.803 -0.055 0.000 0.856 134 Q CB -0.372 28.346 28.738 -0.034 0.000 0.902 134 Q HN 0.463 nan 8.270 nan 0.000 0.425 135 K N 0.299 120.637 120.400 -0.104 0.000 2.026 135 K HA -0.020 4.300 4.320 0.000 0.000 0.208 135 K C 2.130 178.633 176.600 -0.162 0.000 1.048 135 K CA 0.953 57.168 56.287 -0.120 0.000 0.929 135 K CB -0.095 32.344 32.500 -0.102 0.000 0.713 135 K HN 0.243 nan 8.250 nan 0.000 0.439 136 M N 0.538 120.046 119.600 -0.153 0.000 2.213 136 M HA -0.174 4.306 4.480 0.000 0.000 0.263 136 M C 2.241 178.240 176.300 -0.503 0.000 1.062 136 M CA 1.370 56.564 55.300 -0.176 0.000 1.105 136 M CB -0.246 32.358 32.600 0.007 0.000 1.385 136 M HN 0.069 nan 8.290 nan 0.000 0.417 137 K N 0.859 120.764 120.400 -0.825 0.000 2.002 137 K HA -0.208 4.112 4.320 0.000 0.000 0.209 137 K C 1.331 177.555 176.600 -0.627 0.000 1.048 137 K CA 2.022 57.479 56.287 -1.384 0.000 0.930 137 K CB -0.045 31.920 32.500 -0.892 0.000 0.714 137 K HN 0.173 nan 8.250 nan 0.000 0.438 138 D N 0.370 120.558 120.400 -0.353 0.000 2.123 138 D HA -0.163 4.477 4.640 0.000 0.000 0.196 138 D C 1.770 177.970 176.300 -0.167 0.000 0.992 138 D CA 1.513 55.391 54.000 -0.204 0.000 0.833 138 D CB -0.267 40.449 40.800 -0.140 0.000 0.954 138 D HN 0.410 nan 8.370 nan 0.000 0.455 139 A N 0.793 123.510 122.820 -0.172 0.000 1.897 139 A HA 0.077 4.397 4.320 0.000 0.000 0.215 139 A C 2.292 179.820 177.584 -0.093 0.000 1.181 139 A CA 1.902 53.873 52.037 -0.110 0.000 0.620 139 A CB -0.650 18.297 19.000 -0.090 0.000 0.821 139 A HN 0.224 nan 8.150 nan 0.000 0.443 140 A N 0.089 122.827 122.820 -0.138 0.000 1.877 140 A HA -0.081 4.239 4.320 0.000 0.000 0.216 140 A C 2.102 179.679 177.584 -0.012 0.000 1.186 140 A CA 1.556 53.569 52.037 -0.040 0.000 0.620 140 A CB -0.600 18.416 19.000 0.026 0.000 0.822 140 A HN 0.484 nan 8.150 nan 0.000 0.443 141 I N -0.347 120.184 120.570 -0.066 0.000 2.315 141 I HA -0.235 3.935 4.170 0.000 0.000 0.248 141 I C 2.925 179.032 176.117 -0.017 0.000 1.117 141 I CA 0.870 62.159 61.300 -0.019 0.000 1.404 141 I CB -0.302 37.672 38.000 -0.043 0.000 1.071 141 I HN 0.361 nan 8.210 nan 0.000 0.419 142 A N 1.063 123.861 122.820 -0.037 0.000 1.902 142 A HA -0.165 4.155 4.320 0.000 0.000 0.217 142 A C 2.294 179.872 177.584 -0.010 0.000 1.181 142 A CA 1.491 53.512 52.037 -0.026 0.000 0.623 142 A CB -0.682 18.296 19.000 -0.035 0.000 0.818 142 A HN 0.371 nan 8.150 nan 0.000 0.443 143 I N -0.609 119.957 120.570 -0.006 0.000 2.233 143 I HA -0.199 3.971 4.170 0.000 0.000 0.243 143 I C 2.951 179.078 176.117 0.017 0.000 1.093 143 I CA 0.936 62.239 61.300 0.006 0.000 1.380 143 I CB -0.320 37.685 38.000 0.009 0.000 1.067 143 I HN 0.349 nan 8.210 nan 0.000 0.413 144 A N 0.417 123.253 122.820 0.028 0.000 1.933 144 A HA -0.217 4.103 4.320 0.000 0.000 0.218 144 A C 1.836 179.438 177.584 0.030 0.000 1.175 144 A CA 1.959 54.020 52.037 0.039 0.000 0.628 144 A CB -0.595 18.442 19.000 0.062 0.000 0.814 144 A HN 0.428 nan 8.150 nan 0.000 0.444 145 N N 0.359 119.071 118.700 0.021 0.000 2.279 145 N HA 0.039 4.779 4.740 0.000 0.000 0.226 145 N C -0.560 174.956 175.510 0.009 0.000 1.126 145 N CA -0.195 52.864 53.050 0.016 0.000 0.846 145 N CB -0.074 38.420 38.487 0.012 0.000 1.050 145 N HN 0.279 nan 8.380 nan 0.000 0.502 146 D N 0.878 121.283 120.400 0.009 0.000 2.346 146 D HA 0.029 4.669 4.640 0.000 0.000 0.260 146 D C -1.371 174.934 176.300 0.008 0.000 1.252 146 D CA -1.486 52.517 54.000 0.006 0.000 0.895 146 D CB 1.338 42.141 40.800 0.005 0.000 1.097 146 D HN 0.245 nan 8.370 nan 0.000 0.489 147 P HA -0.119 nan 4.420 nan 0.000 0.225 147 P C -0.271 177.033 177.300 0.007 0.000 1.148 147 P CA 0.482 63.586 63.100 0.007 0.000 0.779 147 P CB 0.271 31.974 31.700 0.005 0.000 0.780 148 N N -0.043 118.660 118.700 0.006 0.000 2.529 148 N HA 0.329 5.069 4.740 0.000 0.000 0.278 148 N C 0.913 176.428 175.510 0.007 0.000 1.146 148 N CA 0.235 53.289 53.050 0.006 0.000 0.980 148 N CB 0.157 38.646 38.487 0.004 0.000 1.124 148 N HN -0.013 nan 8.380 nan 0.000 0.458 149 G N 0.928 109.733 108.800 0.007 0.000 2.147 149 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 149 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 149 G C -0.273 174.633 174.900 0.010 0.000 1.005 149 G CA 0.758 45.863 45.100 0.008 0.000 0.713 149 G HN 0.605 nan 8.290 nan 0.000 0.515 150 I N -4.554 116.022 120.570 0.010 0.000 2.984 150 I HA 0.647 4.817 4.170 0.000 0.000 0.303 150 I C 0.056 176.180 176.117 0.011 0.000 1.381 150 I CA -1.562 59.745 61.300 0.012 0.000 0.988 150 I CB 0.792 38.800 38.000 0.015 0.000 1.307 150 I HN -0.040 nan 8.210 nan 0.000 0.460 151 T N 5.015 119.576 114.554 0.012 0.000 2.829 151 T HA 0.250 4.600 4.350 0.000 0.000 0.293 151 T C -2.142 172.565 174.700 0.012 0.000 0.970 151 T CA -0.154 61.953 62.100 0.012 0.000 1.168 151 T CB -0.553 68.323 68.868 0.013 0.000 0.911 151 T HN 0.608 nan 8.240 nan 0.000 0.535 152 P HA 0.365 nan 4.420 nan 0.000 0.264 152 P C 0.083 177.390 177.300 0.011 0.000 1.183 152 P CA -0.048 63.058 63.100 0.010 0.000 0.763 152 P CB 0.644 32.349 31.700 0.008 0.000 0.807 153 G N 1.152 109.959 108.800 0.011 0.000 2.356 153 G HA2 0.312 4.272 3.960 0.000 0.000 0.294 153 G HA3 0.312 4.272 3.960 0.000 0.000 0.294 153 G C -2.126 172.782 174.900 0.012 0.000 1.423 153 G CA -0.693 44.415 45.100 0.012 0.000 0.806 153 G HN 0.568 nan 8.290 nan 0.000 0.527 154 D N -1.026 119.382 120.400 0.012 0.000 2.317 154 D HA 0.509 5.149 4.640 0.000 0.000 0.234 154 D C 0.641 176.949 176.300 0.014 0.000 1.112 154 D CA -0.387 53.620 54.000 0.011 0.000 0.840 154 D CB 0.811 41.616 40.800 0.009 0.000 1.078 154 D HN 0.377 nan 8.370 nan 0.000 0.486 155 C N 3.099 122.408 119.300 0.015 0.000 2.863 155 C HA 0.141 4.601 4.460 0.000 0.000 0.284 155 C C 2.171 177.170 174.990 0.015 0.000 1.426 155 C CA 0.081 59.110 59.018 0.019 0.000 1.782 155 C CB -1.600 26.154 27.740 0.024 0.000 2.554 155 C HN 0.763 nan 8.230 nan 0.000 0.566 156 S N 2.232 117.937 115.700 0.009 0.000 2.359 156 S HA -0.186 4.284 4.470 0.000 0.000 0.224 156 S C 2.054 176.654 174.600 0.001 0.000 1.035 156 S CA 1.599 59.802 58.200 0.004 0.000 1.018 156 S CB -0.457 62.744 63.200 0.001 0.000 0.876 156 S HN 0.655 nan 8.310 nan 0.000 0.448 157 A N 1.861 124.681 122.820 0.000 0.000 1.902 157 A HA 0.118 4.438 4.320 0.000 0.000 0.217 157 A C 2.313 179.893 177.584 -0.007 0.000 1.181 157 A CA 1.398 53.431 52.037 -0.007 0.000 0.623 157 A CB -0.868 18.130 19.000 -0.004 0.000 0.818 157 A HN 0.542 nan 8.150 nan 0.000 0.443 158 L N -1.092 120.136 121.223 0.008 0.000 2.056 158 L HA -0.167 4.173 4.340 0.000 0.000 0.207 158 L C 2.458 179.343 176.870 0.025 0.000 1.078 158 L CA 1.407 56.260 54.840 0.022 0.000 0.749 158 L CB -0.298 41.784 42.059 0.038 0.000 0.901 158 L HN 0.328 nan 8.230 nan 0.000 0.433 159 M N -1.211 118.402 119.600 0.023 0.000 2.229 159 M HA -0.167 4.313 4.480 0.000 0.000 0.264 159 M C 2.508 178.815 176.300 0.012 0.000 1.063 159 M CA 1.405 56.722 55.300 0.030 0.000 1.114 159 M CB -1.389 31.223 32.600 0.020 0.000 1.387 159 M HN 0.226 nan 8.290 nan 0.000 0.420 160 S N 0.079 115.772 115.700 -0.013 0.000 2.368 160 S HA -0.170 4.300 4.470 0.000 0.000 0.224 160 S C 1.919 176.469 174.600 -0.084 0.000 1.029 160 S CA 1.502 59.681 58.200 -0.035 0.000 0.988 160 S CB -0.080 63.098 63.200 -0.036 0.000 0.838 160 S HN 0.556 nan 8.310 nan 0.000 0.462 161 E N 0.287 120.422 120.200 -0.109 0.000 2.047 161 E HA -0.107 4.243 4.350 0.000 0.000 0.191 161 E C 2.044 178.418 176.600 -0.376 0.000 0.987 161 E CA 1.325 57.572 56.400 -0.257 0.000 0.799 161 E CB -0.238 29.364 29.700 -0.163 0.000 0.752 161 E HN 0.624 nan 8.360 nan 0.000 0.449 162 I N 1.096 121.621 120.570 -0.076 0.000 2.163 162 I HA -0.275 3.895 4.170 0.000 0.000 0.243 162 I C 2.630 178.868 176.117 0.203 0.000 1.085 162 I CA 1.100 62.478 61.300 0.130 0.000 1.347 162 I CB -0.396 37.740 38.000 0.227 0.000 1.044 162 I HN 0.178 nan 8.210 nan 0.000 0.408 163 A N 0.915 123.814 122.820 0.132 0.000 1.978 163 A HA -0.147 4.173 4.320 0.000 0.000 0.220 163 A C 2.417 180.060 177.584 0.099 0.000 1.170 163 A CA 1.896 54.026 52.037 0.155 0.000 0.636 163 A CB -1.375 17.653 19.000 0.047 0.000 0.810 163 A HN 0.490 nan 8.150 nan 0.000 0.448 164 G N -1.541 107.215 108.800 -0.074 0.000 2.422 164 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 164 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 164 G C 1.409 176.272 174.900 -0.061 0.000 1.146 164 G CA 1.193 46.215 45.100 -0.130 0.000 0.769 164 G HN 0.528 nan 8.290 nan 0.000 0.547 165 Y N -0.080 120.239 120.300 0.031 0.000 2.200 165 Y HA 0.109 4.659 4.550 0.000 0.000 0.290 165 Y C 2.499 178.366 175.900 -0.055 0.000 1.137 165 Y CA 0.131 58.200 58.100 -0.052 0.000 1.163 165 Y CB -0.928 37.442 38.460 -0.149 0.000 0.988 165 Y HN 0.163 nan 8.280 nan 0.000 0.518 166 F N 0.663 120.709 119.950 0.160 0.000 2.102 166 F HA -0.215 4.312 4.527 0.000 0.000 0.298 166 F C 2.106 177.944 175.800 0.062 0.000 1.105 166 F CA 1.714 59.769 58.000 0.092 0.000 1.239 166 F CB -0.540 38.494 39.000 0.058 0.000 0.991 166 F HN 0.044 nan 8.300 nan 0.000 0.474 167 D N -0.501 120.039 120.400 0.233 0.000 2.178 167 D HA -0.153 4.487 4.640 0.000 0.000 0.201 167 D C 2.318 178.679 176.300 0.101 0.000 0.980 167 D CA 0.818 54.896 54.000 0.130 0.000 0.842 167 D CB -0.414 40.433 40.800 0.078 0.000 0.948 167 D HN 0.216 nan 8.370 nan 0.000 0.472 168 R N 0.642 121.203 120.500 0.103 0.000 2.081 168 R HA -0.087 4.253 4.340 0.000 0.000 0.235 168 R C 2.115 178.460 176.300 0.076 0.000 1.131 168 R CA 1.407 57.557 56.100 0.083 0.000 0.960 168 R CB -0.077 30.288 30.300 0.107 0.000 0.856 168 R HN 0.096 nan 8.270 nan 0.000 0.436 169 A N 0.557 123.429 122.820 0.086 0.000 1.898 169 A HA -0.059 4.261 4.320 0.000 0.000 0.216 169 A C 2.318 179.958 177.584 0.092 0.000 1.181 169 A CA 1.521 53.602 52.037 0.075 0.000 0.620 169 A CB -0.689 18.352 19.000 0.069 0.000 0.819 169 A HN 0.517 nan 8.150 nan 0.000 0.442 170 A N -0.061 122.825 122.820 0.108 0.000 1.902 170 A HA 0.142 4.462 4.320 0.000 0.000 0.217 170 A C 2.487 180.113 177.584 0.071 0.000 1.181 170 A CA 2.120 54.213 52.037 0.093 0.000 0.623 170 A CB -0.968 18.086 19.000 0.090 0.000 0.818 170 A HN 1.040 nan 8.150 nan 0.000 0.443 171 A N -0.273 122.585 122.820 0.063 0.000 1.930 171 A HA 0.226 4.546 4.320 0.000 0.000 0.217 171 A C 2.427 180.040 177.584 0.049 0.000 1.175 171 A CA 1.797 53.863 52.037 0.049 0.000 0.627 171 A CB -0.892 18.133 19.000 0.041 0.000 0.815 171 A HN 1.079 nan 8.150 nan 0.000 0.443 172 A N -0.331 122.520 122.820 0.052 0.000 2.070 172 A HA 0.101 4.421 4.320 0.000 0.000 0.220 172 A C 2.087 179.711 177.584 0.066 0.000 1.159 172 A CA 2.017 54.080 52.037 0.044 0.000 0.656 172 A CB -0.662 18.355 19.000 0.029 0.000 0.800 172 A HN 1.194 nan 8.150 nan 0.000 0.453 173 V N -4.469 115.504 119.914 0.098 0.000 3.307 173 V HA 0.591 4.712 4.120 0.000 0.000 0.244 173 V C 1.310 177.474 176.094 0.117 0.000 1.196 173 V CA 0.307 62.703 62.300 0.159 0.000 1.132 173 V CB -1.046 30.927 31.823 0.251 0.000 0.875 173 V HN 0.496 nan 8.190 nan 0.000 0.468 174 A N 0.000 122.864 122.820 0.074 0.000 2.254 174 A HA 0.000 4.320 4.320 0.000 0.000 0.244 174 A CA 0.000 52.065 52.037 0.046 0.000 0.836 174 A CB 0.000 19.021 19.000 0.035 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486