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 3evw_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 0 G C 0.000 174.924 174.900 0.040 0.000 0.946 0 G CA 0.000 45.115 45.100 0.026 0.000 0.502 1 L N 0.269 121.517 121.223 0.041 0.000 2.529 1 L HA 0.170 4.508 4.340 -0.004 0.000 0.287 1 L C 0.651 177.563 176.870 0.071 0.000 1.241 1 L CA 0.503 55.380 54.840 0.062 0.000 0.857 1 L CB 0.111 42.201 42.059 0.053 0.000 1.113 1 L HN 0.546 nan 8.230 nan 0.000 0.504 2 Q N 2.010 121.869 119.800 0.099 0.000 2.495 2 Q HA 0.547 4.884 4.340 -0.004 0.000 0.287 2 Q C -1.177 174.882 176.000 0.098 0.000 1.078 2 Q CA -1.063 54.791 55.803 0.085 0.000 0.793 2 Q CB 2.905 31.692 28.738 0.081 0.000 1.459 2 Q HN 0.503 nan 8.270 nan 0.000 0.422 3 R N 0.320 120.863 120.500 0.073 0.000 2.732 3 R HA 0.671 5.009 4.340 -0.004 0.000 0.278 3 R C -0.570 175.766 176.300 0.061 0.000 0.976 3 R CA -0.621 55.521 56.100 0.070 0.000 0.963 3 R CB 2.027 32.350 30.300 0.039 0.000 1.150 3 R HN 0.576 nan 8.270 nan 0.000 0.478 4 T N 0.719 115.311 114.554 0.064 0.000 2.883 4 T HA 0.487 4.834 4.350 -0.004 0.000 0.296 4 T C -1.521 173.232 174.700 0.089 0.000 1.117 4 T CA -0.718 61.418 62.100 0.060 0.000 1.006 4 T CB 1.637 70.511 68.868 0.010 0.000 1.191 4 T HN 0.421 nan 8.240 nan 0.000 0.508 5 L N 3.549 124.848 121.223 0.126 0.000 2.295 5 L HA 0.846 5.183 4.340 -0.004 0.000 0.285 5 L C -1.191 175.778 176.870 0.165 0.000 1.035 5 L CA -0.406 54.535 54.840 0.168 0.000 0.806 5 L CB 1.326 43.548 42.059 0.271 0.000 1.214 5 L HN 0.455 nan 8.230 nan 0.000 0.426 6 V N 6.255 126.240 119.914 0.119 0.000 2.495 6 V HA 0.443 4.561 4.120 -0.004 0.000 0.298 6 V C -0.230 175.871 176.094 0.012 0.000 1.031 6 V CA -0.560 61.809 62.300 0.116 0.000 0.871 6 V CB 1.818 33.765 31.823 0.206 0.000 0.988 6 V HN 0.592 nan 8.190 nan 0.000 0.432 7 L N 5.507 126.737 121.223 0.010 0.000 2.305 7 L HA 0.539 4.876 4.340 -0.004 0.000 0.284 7 L C -0.641 176.216 176.870 -0.021 0.000 1.013 7 L CA -0.715 54.028 54.840 -0.162 0.000 0.819 7 L CB 1.728 43.553 42.059 -0.390 0.000 1.227 7 L HN 0.402 nan 8.230 nan 0.000 0.417 8 I N 3.914 124.486 120.570 0.003 0.000 2.379 8 I HA 0.190 4.357 4.170 -0.004 0.000 0.290 8 I C 0.600 176.772 176.117 0.092 0.000 1.063 8 I CA -0.163 61.170 61.300 0.055 0.000 1.351 8 I CB 0.653 38.693 38.000 0.067 0.000 1.410 8 I HN 0.569 nan 8.210 nan 0.000 0.505 9 K N 7.789 128.239 120.400 0.083 0.000 2.102 9 K HA 0.273 4.591 4.320 -0.004 0.000 0.244 9 K C -1.505 175.182 176.600 0.145 0.000 1.021 9 K CA -1.352 54.968 56.287 0.056 0.000 0.913 9 K CB 0.373 32.947 32.500 0.123 0.000 1.062 9 K HN 0.187 nan 8.250 nan 0.000 0.485 10 P HA -0.200 nan 4.420 nan 0.000 0.218 10 P C 0.573 178.024 177.300 0.252 0.000 1.149 10 P CA 1.331 64.480 63.100 0.081 0.000 0.817 10 P CB 0.026 31.577 31.700 -0.249 0.000 0.785 11 D N 0.156 120.755 120.400 0.333 0.000 2.221 11 D HA -0.157 4.480 4.640 -0.004 0.000 0.204 11 D C 1.707 178.109 176.300 0.170 0.000 0.982 11 D CA 1.529 55.706 54.000 0.296 0.000 0.857 11 D CB -1.028 39.956 40.800 0.308 0.000 0.934 11 D HN 0.130 nan 8.370 nan 0.000 0.475 12 A N -0.138 122.759 122.820 0.128 0.000 1.969 12 A HA -0.021 4.296 4.320 -0.004 0.000 0.218 12 A C 1.997 179.508 177.584 -0.122 0.000 1.169 12 A CA 0.773 52.791 52.037 -0.032 0.000 0.635 12 A CB -0.905 18.022 19.000 -0.121 0.000 0.810 12 A HN 0.209 nan 8.150 nan 0.000 0.445 13 F N -0.303 119.690 119.950 0.071 0.000 2.128 13 F HA -0.050 4.479 4.527 0.003 0.000 0.295 13 F C 2.419 178.258 175.800 0.065 0.000 1.100 13 F CA 1.384 59.429 58.000 0.075 0.000 1.260 13 F CB -0.254 38.802 39.000 0.094 0.000 1.009 13 F HN 0.216 nan 8.300 nan 0.000 0.476 14 E N 0.941 121.284 120.200 0.238 0.000 2.118 14 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 14 E C 1.674 178.333 176.600 0.098 0.000 0.992 14 E CA 1.231 57.723 56.400 0.152 0.000 0.804 14 E CB -0.033 29.751 29.700 0.140 0.000 0.741 14 E HN 0.405 nan 8.360 nan 0.000 0.458 15 R N -0.574 119.971 120.500 0.075 0.000 2.393 15 R HA 0.157 4.494 4.340 -0.004 0.000 0.244 15 R C 0.361 176.669 176.300 0.014 0.000 0.920 15 R CA 0.405 56.528 56.100 0.039 0.000 1.076 15 R CB 0.480 30.798 30.300 0.030 0.000 1.119 15 R HN -0.084 nan 8.270 nan 0.000 0.524 16 S N 0.740 116.444 115.700 0.007 0.000 3.682 16 S HA -0.131 4.336 4.470 -0.004 0.000 0.354 16 S C 0.427 174.995 174.600 -0.054 0.000 1.034 16 S CA 0.492 58.678 58.200 -0.024 0.000 1.084 16 S CB -1.344 61.858 63.200 0.003 0.000 0.903 16 S HN 0.408 nan 8.310 nan 0.000 0.470 17 L N -0.478 120.695 121.223 -0.083 0.000 2.769 17 L HA 0.168 4.506 4.340 -0.004 0.000 0.240 17 L C 1.879 178.676 176.870 -0.122 0.000 1.163 17 L CA -0.114 54.680 54.840 -0.077 0.000 0.962 17 L CB 0.146 42.176 42.059 -0.048 0.000 1.258 17 L HN 0.300 nan 8.230 nan 0.000 0.513 18 V N 0.788 120.575 119.914 -0.213 0.000 2.233 18 V HA -0.346 3.771 4.120 -0.004 0.000 0.247 18 V C 2.752 178.774 176.094 -0.120 0.000 1.050 18 V CA 2.313 64.453 62.300 -0.266 0.000 1.010 18 V CB -0.726 30.821 31.823 -0.459 0.000 0.637 18 V HN 0.571 nan 8.190 nan 0.000 0.444 19 A N -0.227 122.542 122.820 -0.085 0.000 1.972 19 A HA -0.259 4.059 4.320 -0.004 0.000 0.219 19 A C 2.174 179.743 177.584 -0.026 0.000 1.169 19 A CA 2.053 54.068 52.037 -0.037 0.000 0.635 19 A CB -0.537 18.447 19.000 -0.027 0.000 0.810 19 A HN 0.632 nan 8.150 nan 0.000 0.446 20 E N 0.408 120.587 120.200 -0.035 0.000 2.058 20 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 20 E C 1.660 178.247 176.600 -0.022 0.000 0.997 20 E CA 1.752 58.137 56.400 -0.025 0.000 0.801 20 E CB -0.403 29.280 29.700 -0.028 0.000 0.746 20 E HN 0.632 nan 8.360 nan 0.000 0.450 21 I N -0.144 120.409 120.570 -0.029 0.000 2.202 21 I HA -0.263 3.905 4.170 -0.004 0.000 0.242 21 I C 2.560 178.676 176.117 -0.003 0.000 1.091 21 I CA 1.287 62.576 61.300 -0.019 0.000 1.368 21 I CB -0.248 37.739 38.000 -0.022 0.000 1.058 21 I HN 0.207 nan 8.210 nan 0.000 0.410 22 M N 0.134 119.744 119.600 0.017 0.000 2.213 22 M HA -0.115 4.363 4.480 -0.004 0.000 0.263 22 M C 2.262 178.583 176.300 0.036 0.000 1.062 22 M CA 1.833 57.175 55.300 0.068 0.000 1.105 22 M CB -0.692 31.968 32.600 0.100 0.000 1.385 22 M HN 0.375 nan 8.290 nan 0.000 0.417 23 G N -0.151 108.658 108.800 0.014 0.000 2.443 23 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.219 23 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.219 23 G C 1.641 176.537 174.900 -0.007 0.000 1.131 23 G CA 0.354 45.458 45.100 0.007 0.000 0.775 23 G HN 0.374 nan 8.290 nan 0.000 0.547 24 R N -0.331 120.158 120.500 -0.018 0.000 2.090 24 R HA 0.129 4.466 4.340 -0.004 0.000 0.228 24 R C 2.396 178.676 176.300 -0.034 0.000 1.110 24 R CA 0.846 56.932 56.100 -0.023 0.000 0.973 24 R CB -0.242 30.043 30.300 -0.025 0.000 0.869 24 R HN 0.382 nan 8.270 nan 0.000 0.440 25 I N 0.189 120.708 120.570 -0.085 0.000 2.617 25 I HA -0.153 4.014 4.170 -0.004 0.000 0.256 25 I C 2.350 178.416 176.117 -0.086 0.000 1.167 25 I CA 0.919 62.115 61.300 -0.173 0.000 1.469 25 I CB -0.109 37.571 38.000 -0.532 0.000 1.098 25 I HN 0.219 nan 8.210 nan 0.000 0.436 26 E N 1.470 121.645 120.200 -0.042 0.000 2.072 26 E HA -0.172 4.175 4.350 -0.004 0.000 0.190 26 E C 1.981 178.585 176.600 0.006 0.000 0.982 26 E CA 0.880 57.288 56.400 0.013 0.000 0.803 26 E CB 0.214 29.938 29.700 0.040 0.000 0.755 26 E HN 0.384 nan 8.360 nan 0.000 0.453 27 K N 0.412 120.812 120.400 -0.000 0.000 2.288 27 K HA -0.102 4.215 4.320 -0.004 0.000 0.201 27 K C 1.861 178.451 176.600 -0.016 0.000 1.048 27 K CA 0.644 56.926 56.287 -0.008 0.000 0.956 27 K CB 0.017 32.513 32.500 -0.007 0.000 0.746 27 K HN -0.076 nan 8.250 nan 0.000 0.461 28 K N 1.331 121.736 120.400 0.009 0.000 2.505 28 K HA -0.038 4.279 4.320 -0.004 0.000 0.192 28 K C 0.042 176.555 176.600 -0.146 0.000 1.025 28 K CA 0.146 56.436 56.287 0.005 0.000 1.086 28 K CB -0.108 32.474 32.500 0.137 0.000 0.840 28 K HN 0.128 nan 8.250 nan 0.000 0.514 29 N N -0.300 118.320 118.700 -0.133 0.000 2.862 29 N HA -0.172 4.565 4.740 -0.004 0.000 0.248 29 N C -1.266 174.027 175.510 -0.361 0.000 1.116 29 N CA 0.047 52.963 53.050 -0.223 0.000 0.727 29 N CB -1.081 37.259 38.487 -0.246 0.000 1.083 29 N HN 0.046 nan 8.380 nan 0.000 0.555 30 F N 1.057 120.963 119.950 -0.074 0.000 2.399 30 F HA 0.502 5.022 4.527 -0.010 0.000 0.328 30 F C 0.914 176.748 175.800 0.056 0.000 1.084 30 F CA -0.188 57.781 58.000 -0.051 0.000 1.053 30 F CB 0.999 39.882 39.000 -0.196 0.000 1.209 30 F HN -0.244 nan 8.300 nan 0.000 0.502 31 K N 2.790 123.406 120.400 0.359 0.000 2.207 31 K HA 0.478 4.795 4.320 -0.004 0.000 0.255 31 K C -0.823 175.990 176.600 0.355 0.000 0.941 31 K CA -0.618 55.839 56.287 0.284 0.000 0.825 31 K CB 2.384 34.972 32.500 0.146 0.000 1.119 31 K HN 0.531 nan 8.250 nan 0.000 0.430 32 I N 2.484 123.184 120.570 0.217 0.000 2.406 32 I HA -0.038 4.129 4.170 -0.004 0.000 0.293 32 I C 1.377 177.477 176.117 -0.028 0.000 1.101 32 I CA -0.092 61.207 61.300 -0.001 0.000 1.334 32 I CB 0.564 38.552 38.000 -0.021 0.000 1.421 32 I HN 0.281 nan 8.210 nan 0.000 0.513 33 V N 4.029 123.894 119.914 -0.081 0.000 3.174 33 V HA 0.063 4.181 4.120 -0.004 0.000 0.254 33 V C 0.799 176.791 176.094 -0.170 0.000 1.120 33 V CA 0.936 63.181 62.300 -0.092 0.000 1.114 33 V CB 0.348 32.123 31.823 -0.080 0.000 0.756 33 V HN 0.770 nan 8.190 nan 0.000 0.467 34 S N -0.444 115.101 115.700 -0.259 0.000 2.543 34 S HA 0.719 5.186 4.470 -0.004 0.000 0.274 34 S C -1.247 173.249 174.600 -0.173 0.000 1.149 34 S CA -0.452 57.531 58.200 -0.361 0.000 0.866 34 S CB 1.697 64.343 63.200 -0.923 0.000 1.111 34 S HN 0.220 nan 8.310 nan 0.000 0.457 35 M N 3.233 122.943 119.600 0.183 0.000 2.346 35 M HA 0.401 4.879 4.480 -0.004 0.000 0.287 35 M C -2.409 174.064 176.300 0.290 0.000 1.100 35 M CA -0.314 55.171 55.300 0.308 0.000 0.950 35 M CB 1.509 34.162 32.600 0.088 0.000 1.815 35 M HN 0.615 nan 8.290 nan 0.000 0.497 36 K N 3.389 123.903 120.400 0.190 0.000 2.427 36 K HA 0.517 4.834 4.320 -0.004 0.000 0.252 36 K C -1.627 174.881 176.600 -0.154 0.000 0.931 36 K CA -0.601 55.605 56.287 -0.135 0.000 0.793 36 K CB 2.900 35.096 32.500 -0.507 0.000 1.211 36 K HN 0.535 nan 8.250 nan 0.000 0.426 37 F N 2.344 122.096 119.950 -0.330 0.000 2.404 37 F HA 0.425 4.950 4.527 -0.005 0.000 0.345 37 F C -1.277 174.255 175.800 -0.446 0.000 1.110 37 F CA -0.501 57.360 58.000 -0.232 0.000 1.130 37 F CB 0.618 39.553 39.000 -0.108 0.000 1.129 37 F HN 0.453 nan 8.300 nan 0.000 0.500 38 W N 5.674 126.440 121.300 -0.890 0.000 2.362 38 W HA 0.336 4.993 4.660 -0.006 0.000 0.316 38 W C 1.100 176.890 176.519 -1.215 0.000 1.024 38 W CA -0.547 56.343 57.345 -0.759 0.000 1.270 38 W CB 1.422 30.653 29.460 -0.382 0.000 1.273 38 W HN 0.650 nan 8.180 nan 0.000 0.424 39 S N 1.538 116.780 115.700 -0.764 0.000 2.383 39 S HA -0.138 4.329 4.470 -0.004 0.000 0.229 39 S C 0.628 175.058 174.600 -0.283 0.000 1.030 39 S CA 0.960 58.879 58.200 -0.467 0.000 1.002 39 S CB 0.059 63.234 63.200 -0.042 0.000 0.829 39 S HN 0.461 nan 8.310 nan 0.000 0.467 40 K N 0.629 120.938 120.400 -0.151 0.000 2.601 40 K HA 0.609 4.926 4.320 -0.004 0.000 0.249 40 K C -1.198 175.377 176.600 -0.041 0.000 0.966 40 K CA -0.436 55.786 56.287 -0.108 0.000 0.827 40 K CB 1.764 34.219 32.500 -0.074 0.000 1.178 40 K HN 0.257 nan 8.250 nan 0.000 0.437 41 A N 5.135 127.885 122.820 -0.117 0.000 2.450 41 A HA 0.353 4.670 4.320 -0.004 0.000 0.255 41 A C -2.294 175.173 177.584 -0.195 0.000 1.096 41 A CA -1.067 50.835 52.037 -0.225 0.000 0.778 41 A CB -0.324 18.498 19.000 -0.298 0.000 1.031 41 A HN 0.498 nan 8.150 nan 0.000 0.494 42 P HA 0.049 nan 4.420 nan 0.000 0.265 42 P C 0.911 178.091 177.300 -0.200 0.000 1.193 42 P CA -0.136 62.864 63.100 -0.165 0.000 0.765 42 P CB 0.480 32.084 31.700 -0.159 0.000 0.823 43 R N 3.811 124.231 120.500 -0.133 0.000 2.105 43 R HA -0.188 4.150 4.340 -0.004 0.000 0.239 43 R C 1.804 178.032 176.300 -0.120 0.000 1.135 43 R CA 1.820 57.851 56.100 -0.116 0.000 0.967 43 R CB -0.375 29.881 30.300 -0.074 0.000 0.861 43 R HN 0.599 nan 8.270 nan 0.000 0.442 44 N N 0.534 119.159 118.700 -0.124 0.000 2.331 44 N HA -0.167 4.570 4.740 -0.004 0.000 0.180 44 N C 1.719 177.109 175.510 -0.200 0.000 1.019 44 N CA 0.795 53.778 53.050 -0.112 0.000 0.881 44 N CB -0.217 38.216 38.487 -0.089 0.000 0.972 44 N HN 0.121 nan 8.380 nan 0.000 0.435 45 L N 1.503 122.517 121.223 -0.348 0.000 1.989 45 L HA -0.063 4.275 4.340 -0.004 0.000 0.211 45 L C 2.503 179.030 176.870 -0.572 0.000 1.071 45 L CA 1.099 55.551 54.840 -0.647 0.000 0.749 45 L CB -0.821 40.637 42.059 -1.002 0.000 0.890 45 L HN 0.127 nan 8.230 nan 0.000 0.431 46 I N -0.527 119.850 120.570 -0.322 0.000 2.163 46 I HA -0.293 3.875 4.170 -0.004 0.000 0.243 46 I C 2.473 178.649 176.117 0.097 0.000 1.085 46 I CA 1.344 62.628 61.300 -0.027 0.000 1.347 46 I CB -1.052 36.936 38.000 -0.019 0.000 1.044 46 I HN 0.408 nan 8.210 nan 0.000 0.408 47 E N 0.221 120.449 120.200 0.047 0.000 2.058 47 E HA -0.255 4.092 4.350 -0.004 0.000 0.194 47 E C 2.230 178.979 176.600 0.248 0.000 0.997 47 E CA 1.147 57.680 56.400 0.222 0.000 0.801 47 E CB -0.110 29.717 29.700 0.211 0.000 0.746 47 E HN 0.499 nan 8.360 nan 0.000 0.450 48 Q N -0.268 119.567 119.800 0.058 0.000 2.045 48 Q HA -0.267 4.071 4.340 -0.004 0.000 0.206 48 Q C 2.188 178.204 176.000 0.026 0.000 0.991 48 Q CA 1.941 57.745 55.803 0.001 0.000 0.851 48 Q CB -0.308 28.351 28.738 -0.132 0.000 0.911 48 Q HN 0.434 nan 8.270 nan 0.000 0.418 49 H N -1.186 117.818 119.070 -0.109 0.000 2.422 49 H HA -0.165 4.388 4.556 -0.004 0.000 0.298 49 H C 0.642 175.879 175.328 -0.151 0.000 1.098 49 H CA 1.628 57.600 56.048 -0.125 0.000 1.315 49 H CB 0.065 29.802 29.762 -0.042 0.000 1.382 49 H HN 0.268 nan 8.280 nan 0.000 0.523 50 Y N 0.351 120.800 120.300 0.249 0.000 2.584 50 Y HA 0.092 4.639 4.550 -0.005 0.000 0.254 50 Y C 1.876 178.084 175.900 0.513 0.000 1.177 50 Y CA -0.247 58.081 58.100 0.379 0.000 1.216 50 Y CB 0.387 39.038 38.460 0.317 0.000 1.172 50 Y HN 0.274 nan 8.280 nan 0.000 0.529 51 K N 0.486 121.121 120.400 0.391 0.000 2.127 51 K HA -0.278 4.040 4.320 -0.004 0.000 0.208 51 K C 0.692 177.346 176.600 0.089 0.000 1.047 51 K CA 2.336 58.742 56.287 0.198 0.000 0.927 51 K CB -0.418 32.125 32.500 0.071 0.000 0.716 51 K HN 0.444 nan 8.250 nan 0.000 0.450 52 E N 0.232 120.498 120.200 0.109 0.000 2.515 52 E HA -0.097 4.251 4.350 -0.004 0.000 0.201 52 E C 1.007 177.529 176.600 -0.130 0.000 1.071 52 E CA 0.495 56.869 56.400 -0.044 0.000 0.880 52 E CB -0.090 29.552 29.700 -0.098 0.000 0.828 52 E HN 0.557 nan 8.360 nan 0.000 0.540 53 H N -0.471 118.698 119.070 0.166 0.000 2.755 53 H HA 0.122 4.676 4.556 -0.004 0.000 0.273 53 H C 1.996 177.269 175.328 -0.091 0.000 1.055 53 H CA 0.687 56.854 56.048 0.198 0.000 1.191 53 H CB 0.706 30.790 29.762 0.537 0.000 1.536 53 H HN 0.175 nan 8.280 nan 0.000 0.529 54 S N 1.005 116.444 115.700 -0.435 0.000 2.402 54 S HA -0.165 4.302 4.470 -0.004 0.000 0.233 54 S C 1.457 175.688 174.600 -0.615 0.000 1.030 54 S CA 1.200 58.674 58.200 -1.211 0.000 1.003 54 S CB 0.006 62.687 63.200 -0.865 0.000 0.813 54 S HN 0.243 nan 8.310 nan 0.000 0.477 55 E N 1.038 121.048 120.200 -0.317 0.000 2.489 55 E HA 0.215 4.563 4.350 -0.004 0.000 0.193 55 E C 0.286 176.780 176.600 -0.176 0.000 1.057 55 E CA 0.205 56.483 56.400 -0.204 0.000 0.866 55 E CB -0.159 29.454 29.700 -0.144 0.000 0.916 55 E HN 0.614 nan 8.360 nan 0.000 0.500 56 Q N 0.126 119.789 119.800 -0.228 0.000 2.260 56 Q HA 0.116 4.454 4.340 -0.004 0.000 0.242 56 Q C 1.306 177.102 176.000 -0.341 0.000 0.932 56 Q CA -0.056 55.522 55.803 -0.375 0.000 0.891 56 Q CB 1.541 29.792 28.738 -0.813 0.000 1.222 56 Q HN 0.058 nan 8.270 nan 0.000 0.453 57 S N 1.835 117.378 115.700 -0.260 0.000 2.407 57 S HA -0.224 4.244 4.470 -0.004 0.000 0.235 57 S C 1.402 175.983 174.600 -0.033 0.000 1.036 57 S CA 2.153 60.302 58.200 -0.084 0.000 1.013 57 S CB -0.172 63.040 63.200 0.020 0.000 0.820 57 S HN 0.645 nan 8.310 nan 0.000 0.476 58 Y N -1.394 118.957 120.300 0.086 0.000 2.458 58 Y HA 0.422 4.971 4.550 -0.003 0.000 0.256 58 Y C 1.643 177.569 175.900 0.043 0.000 1.159 58 Y CA -0.790 57.334 58.100 0.040 0.000 1.261 58 Y CB -1.126 37.334 38.460 -0.001 0.000 1.119 58 Y HN 0.232 nan 8.280 nan 0.000 0.524 59 F N 2.410 122.264 119.950 -0.160 0.000 2.063 59 F HA -0.307 4.218 4.527 -0.004 0.000 0.298 59 F C 1.894 177.710 175.800 0.027 0.000 1.109 59 F CA 2.275 60.251 58.000 -0.041 0.000 1.212 59 F CB -0.252 38.698 39.000 -0.083 0.000 0.973 59 F HN 0.073 nan 8.300 nan 0.000 0.480 60 N N 0.551 119.272 118.700 0.035 0.000 2.106 60 N HA -0.171 4.567 4.740 -0.004 0.000 0.188 60 N C 1.475 176.942 175.510 -0.072 0.000 1.029 60 N CA 1.622 54.644 53.050 -0.047 0.000 0.848 60 N CB -0.742 37.785 38.487 0.065 0.000 1.007 60 N HN 0.357 nan 8.380 nan 0.000 0.423 61 D N 0.838 121.235 120.400 -0.004 0.000 2.133 61 D HA -0.158 4.480 4.640 -0.004 0.000 0.195 61 D C 1.592 177.896 176.300 0.006 0.000 0.997 61 D CA 0.719 54.725 54.000 0.010 0.000 0.840 61 D CB -0.556 40.263 40.800 0.031 0.000 0.947 61 D HN 0.379 nan 8.370 nan 0.000 0.452 62 N N 0.234 118.912 118.700 -0.037 0.000 2.120 62 N HA -0.132 4.605 4.740 -0.004 0.000 0.188 62 N C 1.777 177.221 175.510 -0.110 0.000 1.024 62 N CA 1.081 54.094 53.050 -0.060 0.000 0.852 62 N CB -0.005 38.353 38.487 -0.215 0.000 1.003 62 N HN 0.145 nan 8.380 nan 0.000 0.424 63 C N 0.970 120.110 119.300 -0.267 0.000 2.429 63 C HA -0.057 4.400 4.460 -0.004 0.000 0.277 63 C C 2.246 177.157 174.990 -0.131 0.000 1.262 63 C CA 0.268 59.142 59.018 -0.242 0.000 1.733 63 C CB -1.035 26.485 27.740 -0.366 0.000 2.010 63 C HN 0.502 nan 8.230 nan 0.000 0.483 64 D N 0.216 120.568 120.400 -0.081 0.000 2.104 64 D HA -0.158 4.480 4.640 -0.004 0.000 0.194 64 D C 1.756 178.061 176.300 0.009 0.000 0.994 64 D CA 1.344 55.326 54.000 -0.029 0.000 0.830 64 D CB -0.604 40.196 40.800 0.001 0.000 0.959 64 D HN 0.603 nan 8.370 nan 0.000 0.452 65 F N 0.922 120.823 119.950 -0.082 0.000 2.102 65 F HA -0.186 4.337 4.527 -0.006 0.000 0.298 65 F C 2.155 177.920 175.800 -0.058 0.000 1.105 65 F CA 1.094 59.056 58.000 -0.064 0.000 1.239 65 F CB -0.094 38.864 39.000 -0.070 0.000 0.991 65 F HN -0.209 nan 8.300 nan 0.000 0.474 66 M N 0.061 119.377 119.600 -0.473 0.000 2.539 66 M HA -0.098 4.380 4.480 -0.004 0.000 0.261 66 M C 1.723 177.800 176.300 -0.373 0.000 1.069 66 M CA 0.737 55.709 55.300 -0.545 0.000 1.081 66 M CB -0.875 31.593 32.600 -0.221 0.000 1.412 66 M HN 0.195 nan 8.290 nan 0.000 0.482 67 V N -0.237 119.520 119.914 -0.261 0.000 3.578 67 V HA 0.014 4.132 4.120 -0.004 0.000 0.290 67 V C 1.709 177.708 176.094 -0.157 0.000 1.376 67 V CA 0.861 63.051 62.300 -0.183 0.000 1.083 67 V CB 0.050 31.797 31.823 -0.125 0.000 0.911 67 V HN 0.519 nan 8.190 nan 0.000 0.433 68 S N -0.393 115.201 115.700 -0.176 0.000 2.671 68 S HA 0.474 4.942 4.470 -0.004 0.000 0.220 68 S C 0.650 175.198 174.600 -0.086 0.000 0.951 68 S CA 0.383 58.532 58.200 -0.085 0.000 0.932 68 S CB 0.224 63.429 63.200 0.008 0.000 0.777 68 S HN 0.649 nan 8.310 nan 0.000 0.508 69 G N 0.507 109.217 108.800 -0.150 0.000 2.430 69 G HA2 0.507 4.464 3.960 -0.004 0.000 0.300 69 G HA3 0.507 4.464 3.960 -0.004 0.000 0.300 69 G C -3.615 171.131 174.900 -0.257 0.000 1.330 69 G CA -1.057 43.959 45.100 -0.140 0.000 0.813 69 G HN 0.099 nan 8.290 nan 0.000 0.487 70 P HA 0.517 nan 4.420 nan 0.000 0.272 70 P C -0.218 176.702 177.300 -0.632 0.000 1.230 70 P CA -0.178 62.464 63.100 -0.764 0.000 0.788 70 P CB 0.815 31.761 31.700 -1.257 0.000 0.949 71 I N -2.275 118.005 120.570 -0.483 0.000 2.994 71 I HA 0.622 4.789 4.170 -0.004 0.000 0.306 71 I C -1.364 174.814 176.117 0.101 0.000 1.195 71 I CA -1.363 59.908 61.300 -0.048 0.000 1.001 71 I CB 2.284 40.180 38.000 -0.174 0.000 1.244 71 I HN 0.089 nan 8.210 nan 0.000 0.437 72 I N 2.743 123.466 120.570 0.255 0.000 2.465 72 I HA 0.383 4.551 4.170 -0.004 0.000 0.291 72 I C -0.272 175.867 176.117 0.038 0.000 1.014 72 I CA -0.511 60.933 61.300 0.241 0.000 1.093 72 I CB 2.395 40.594 38.000 0.331 0.000 1.267 72 I HN 0.755 nan 8.210 nan 0.000 0.431 73 S N 6.914 122.647 115.700 0.054 0.000 2.437 73 S HA 0.778 5.245 4.470 -0.004 0.000 0.305 73 S C -0.687 174.013 174.600 0.166 0.000 1.109 73 S CA -0.654 57.502 58.200 -0.074 0.000 1.099 73 S CB 1.088 64.171 63.200 -0.194 0.000 1.004 73 S HN 0.427 nan 8.310 nan 0.000 0.475 74 I N 2.365 122.973 120.570 0.062 0.000 2.545 74 I HA 0.416 4.583 4.170 -0.004 0.000 0.292 74 I C -0.947 175.072 176.117 -0.164 0.000 1.040 74 I CA -1.257 59.983 61.300 -0.100 0.000 1.068 74 I CB 2.348 40.089 38.000 -0.431 0.000 1.251 74 I HN 0.385 nan 8.210 nan 0.000 0.424 75 V N 6.166 125.907 119.914 -0.289 0.000 2.333 75 V HA 0.319 4.436 4.120 -0.004 0.000 0.274 75 V C -0.714 175.208 176.094 -0.288 0.000 1.028 75 V CA -0.478 61.667 62.300 -0.257 0.000 0.851 75 V CB 0.497 32.111 31.823 -0.348 0.000 1.000 75 V HN 0.437 nan 8.190 nan 0.000 0.456 76 Y N 2.881 123.174 120.300 -0.012 0.000 2.334 76 Y HA 0.530 5.079 4.550 -0.002 0.000 0.328 76 Y C 0.493 176.426 175.900 0.055 0.000 1.130 76 Y CA -0.332 57.780 58.100 0.020 0.000 1.163 76 Y CB 1.629 40.069 38.460 -0.034 0.000 1.207 76 Y HN 0.580 nan 8.280 nan 0.000 0.471 77 E N 1.340 121.730 120.200 0.317 0.000 2.238 77 E HA 0.730 5.078 4.350 -0.004 0.000 0.267 77 E C -0.759 176.062 176.600 0.369 0.000 0.887 77 E CA -0.696 55.853 56.400 0.250 0.000 0.769 77 E CB 1.948 31.730 29.700 0.136 0.000 1.187 77 E HN 0.874 nan 8.360 nan 0.000 0.416 78 G N 1.137 110.135 108.800 0.330 0.000 2.325 78 G HA2 0.081 4.039 3.960 -0.004 0.000 0.297 78 G HA3 0.081 4.039 3.960 -0.004 0.000 0.297 78 G C -1.087 173.945 174.900 0.219 0.000 1.448 78 G CA -0.845 44.385 45.100 0.216 0.000 0.838 78 G HN 0.396 nan 8.290 nan 0.000 0.579 79 T N 1.059 115.640 114.554 0.046 0.000 2.829 79 T HA 0.355 4.702 4.350 -0.004 0.000 0.293 79 T C 0.653 175.462 174.700 0.182 0.000 0.970 79 T CA 1.629 63.773 62.100 0.073 0.000 1.168 79 T CB 0.708 69.573 68.868 -0.005 0.000 0.911 79 T HN 1.106 nan 8.240 nan 0.000 0.535 80 D N 1.338 121.831 120.400 0.156 0.000 2.870 80 D HA -0.244 4.394 4.640 -0.004 0.000 0.228 80 D C 1.232 177.647 176.300 0.192 0.000 1.147 80 D CA 0.819 54.906 54.000 0.144 0.000 0.757 80 D CB -1.100 39.769 40.800 0.115 0.000 1.091 80 D HN 0.695 nan 8.370 nan 0.000 0.429 81 A N -0.088 122.878 122.820 0.243 0.000 1.884 81 A HA -0.224 4.094 4.320 -0.004 0.000 0.219 81 A C 2.444 179.942 177.584 -0.144 0.000 1.197 81 A CA 1.876 53.946 52.037 0.054 0.000 0.637 81 A CB -0.635 18.424 19.000 0.098 0.000 0.827 81 A HN 0.529 nan 8.150 nan 0.000 0.450 82 I N -0.627 119.921 120.570 -0.036 0.000 2.127 82 I HA -0.271 3.896 4.170 -0.004 0.000 0.241 82 I C 2.923 179.006 176.117 -0.057 0.000 1.075 82 I CA 1.847 63.120 61.300 -0.045 0.000 1.334 82 I CB -0.304 37.696 38.000 0.000 0.000 1.040 82 I HN 0.471 nan 8.210 nan 0.000 0.405 83 S N 0.527 116.216 115.700 -0.019 0.000 2.355 83 S HA -0.164 4.304 4.470 -0.004 0.000 0.222 83 S C 2.069 176.654 174.600 -0.025 0.000 1.031 83 S CA 1.222 59.415 58.200 -0.011 0.000 0.993 83 S CB -0.123 63.087 63.200 0.016 0.000 0.859 83 S HN 0.300 nan 8.310 nan 0.000 0.453 84 K N 0.308 120.703 120.400 -0.008 0.000 2.155 84 K HA 0.115 4.432 4.320 -0.004 0.000 0.203 84 K C 2.032 178.574 176.600 -0.098 0.000 1.052 84 K CA 1.256 57.553 56.287 0.017 0.000 0.948 84 K CB -0.244 32.375 32.500 0.199 0.000 0.728 84 K HN 0.459 nan 8.250 nan 0.000 0.448 85 I N 0.593 120.995 120.570 -0.280 0.000 2.353 85 I HA -0.205 3.963 4.170 -0.004 0.000 0.248 85 I C 2.550 178.562 176.117 -0.174 0.000 1.119 85 I CA 0.627 61.730 61.300 -0.327 0.000 1.417 85 I CB -0.145 37.572 38.000 -0.472 0.000 1.078 85 I HN 0.115 nan 8.210 nan 0.000 0.421 86 R N 0.861 121.281 120.500 -0.133 0.000 2.103 86 R HA -0.155 4.183 4.340 -0.004 0.000 0.242 86 R C 2.346 178.608 176.300 -0.062 0.000 1.142 86 R CA 1.406 57.451 56.100 -0.091 0.000 0.960 86 R CB -0.368 29.893 30.300 -0.065 0.000 0.858 86 R HN 0.293 nan 8.270 nan 0.000 0.439 87 R N 0.255 120.725 120.500 -0.050 0.000 2.090 87 R HA -0.076 4.261 4.340 -0.004 0.000 0.228 87 R C 2.209 178.492 176.300 -0.030 0.000 1.110 87 R CA 0.587 56.671 56.100 -0.027 0.000 0.973 87 R CB -0.567 29.727 30.300 -0.010 0.000 0.869 87 R HN 0.123 nan 8.270 nan 0.000 0.440 88 L N 1.671 122.866 121.223 -0.047 0.000 2.017 88 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 88 L C 2.630 179.473 176.870 -0.045 0.000 1.073 88 L CA 1.734 56.547 54.840 -0.045 0.000 0.745 88 L CB -0.762 41.251 42.059 -0.076 0.000 0.894 88 L HN 0.206 nan 8.230 nan 0.000 0.432 89 Q N -0.403 119.363 119.800 -0.058 0.000 2.014 89 Q HA -0.094 4.244 4.340 -0.004 0.000 0.207 89 Q C 1.277 177.262 176.000 -0.026 0.000 0.993 89 Q CA 1.565 57.343 55.803 -0.043 0.000 0.850 89 Q CB -0.374 28.331 28.738 -0.055 0.000 0.916 89 Q HN 0.588 nan 8.270 nan 0.000 0.417 90 G N 1.141 109.926 108.800 -0.025 0.000 2.601 90 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.261 90 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.261 90 G C -0.498 174.397 174.900 -0.009 0.000 1.289 90 G CA 0.196 45.287 45.100 -0.014 0.000 0.920 90 G HN 0.849 nan 8.290 nan 0.000 0.571 91 N N -1.535 117.161 118.700 -0.007 0.000 2.416 91 N HA 0.541 5.278 4.740 -0.004 0.000 0.276 91 N C 1.022 176.526 175.510 -0.009 0.000 1.261 91 N CA -0.451 52.595 53.050 -0.006 0.000 0.790 91 N CB 0.820 39.305 38.487 -0.003 0.000 1.554 91 N HN 1.438 nan 8.380 nan 0.000 0.481 92 I N -2.274 118.288 120.570 -0.013 0.000 3.102 92 I HA -0.011 4.157 4.170 -0.004 0.000 0.278 92 I C 0.255 176.365 176.117 -0.012 0.000 1.316 92 I CA 1.048 62.339 61.300 -0.015 0.000 1.425 92 I CB -0.381 37.607 38.000 -0.021 0.000 1.073 92 I HN 0.416 nan 8.210 nan 0.000 0.503 93 L N 0.563 121.780 121.223 -0.009 0.000 2.585 93 L HA 0.203 4.540 4.340 -0.004 0.000 0.226 93 L C 0.190 177.057 176.870 -0.005 0.000 1.113 93 L CA 0.193 55.029 54.840 -0.007 0.000 0.876 93 L CB 0.103 42.159 42.059 -0.005 0.000 1.072 93 L HN 0.215 nan 8.230 nan 0.000 0.468 94 T N 0.740 115.290 114.554 -0.006 0.000 3.053 94 T HA 0.335 4.682 4.350 -0.004 0.000 0.363 94 T C -2.475 172.222 174.700 -0.005 0.000 1.239 94 T CA -1.452 60.645 62.100 -0.004 0.000 1.071 94 T CB 1.101 69.966 68.868 -0.004 0.000 1.089 94 T HN -0.197 nan 8.240 nan 0.000 0.527 95 P HA 0.309 nan 4.420 nan 0.000 0.268 95 P C 1.220 178.517 177.300 -0.005 0.000 1.208 95 P CA 0.877 63.974 63.100 -0.005 0.000 0.777 95 P CB 0.441 32.138 31.700 -0.005 0.000 0.875 96 G N 0.344 109.140 108.800 -0.006 0.000 2.279 96 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.223 96 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.223 96 G C 0.398 175.294 174.900 -0.007 0.000 1.015 96 G CA 0.305 45.402 45.100 -0.005 0.000 0.621 96 G HN 0.849 nan 8.290 nan 0.000 0.506 97 T N -0.907 113.642 114.554 -0.008 0.000 2.862 97 T HA 0.736 5.083 4.350 -0.004 0.000 0.276 97 T C 1.753 176.445 174.700 -0.012 0.000 0.974 97 T CA -0.114 61.979 62.100 -0.011 0.000 0.966 97 T CB 1.491 70.352 68.868 -0.012 0.000 1.072 97 T HN 0.241 nan 8.240 nan 0.000 0.538 98 I N 0.253 120.813 120.570 -0.016 0.000 2.142 98 I HA -0.112 4.056 4.170 -0.004 0.000 0.240 98 I C 3.138 179.249 176.117 -0.010 0.000 1.078 98 I CA 1.217 62.508 61.300 -0.014 0.000 1.343 98 I CB -0.376 37.614 38.000 -0.016 0.000 1.046 98 I HN 0.631 nan 8.210 nan 0.000 0.405 99 R N 0.722 121.217 120.500 -0.009 0.000 2.092 99 R HA -0.070 4.268 4.340 -0.004 0.000 0.231 99 R C 2.440 178.734 176.300 -0.010 0.000 1.119 99 R CA 1.326 57.421 56.100 -0.007 0.000 0.970 99 R CB -0.686 29.610 30.300 -0.006 0.000 0.864 99 R HN 0.454 nan 8.270 nan 0.000 0.440 100 G N 0.938 109.732 108.800 -0.010 0.000 2.450 100 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.220 100 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.220 100 G C 0.820 175.715 174.900 -0.009 0.000 1.130 100 G CA 1.014 46.108 45.100 -0.009 0.000 0.760 100 G HN 0.234 nan 8.290 nan 0.000 0.557 101 D N -0.398 119.996 120.400 -0.009 0.000 2.324 101 D HA 0.129 4.766 4.640 -0.004 0.000 0.212 101 D C 2.250 178.545 176.300 -0.009 0.000 0.984 101 D CA 0.384 54.379 54.000 -0.009 0.000 0.885 101 D CB 0.335 41.130 40.800 -0.009 0.000 0.996 101 D HN 0.354 nan 8.370 nan 0.000 0.505 102 L N -0.647 120.571 121.223 -0.009 0.000 2.920 102 L HA 0.461 4.798 4.340 -0.004 0.000 0.257 102 L C 0.491 177.356 176.870 -0.008 0.000 1.150 102 L CA -0.203 54.632 54.840 -0.008 0.000 0.959 102 L CB 0.827 42.881 42.059 -0.008 0.000 1.321 102 L HN -0.176 nan 8.230 nan 0.000 0.555 103 A N 0.191 123.005 122.820 -0.011 0.000 2.380 103 A HA 0.717 5.034 4.320 -0.004 0.000 0.315 103 A C -0.419 177.151 177.584 -0.023 0.000 1.101 103 A CA -0.254 51.773 52.037 -0.015 0.000 0.771 103 A CB 1.370 20.363 19.000 -0.012 0.000 1.287 103 A HN 0.060 nan 8.150 nan 0.000 0.436 104 N N 0.167 118.846 118.700 -0.034 0.000 2.527 104 N HA 0.203 4.940 4.740 -0.004 0.000 0.279 104 N C -1.555 173.923 175.510 -0.053 0.000 1.571 104 N CA 0.008 53.036 53.050 -0.037 0.000 0.858 104 N CB 0.467 38.937 38.487 -0.029 0.000 1.422 104 N HN 0.795 nan 8.380 nan 0.000 0.491 105 D N -1.101 119.256 120.400 -0.070 0.000 2.583 105 D HA 0.301 4.939 4.640 -0.004 0.000 0.248 105 D C 0.198 176.431 176.300 -0.111 0.000 1.209 105 D CA -0.576 53.364 54.000 -0.100 0.000 0.848 105 D CB 1.342 42.058 40.800 -0.141 0.000 1.431 105 D HN -0.094 nan 8.370 nan 0.000 0.436 106 I N 1.169 121.661 120.570 -0.129 0.000 3.427 106 I HA 0.377 4.545 4.170 -0.004 0.000 0.288 106 I C 1.348 177.344 176.117 -0.200 0.000 1.249 106 I CA 0.971 62.188 61.300 -0.139 0.000 1.421 106 I CB 0.229 38.156 38.000 -0.121 0.000 1.086 106 I HN 0.537 nan 8.210 nan 0.000 0.448 107 G N -0.716 107.936 108.800 -0.247 0.000 2.828 107 G HA2 0.066 4.023 3.960 -0.004 0.000 0.201 107 G HA3 0.066 4.023 3.960 -0.004 0.000 0.201 107 G C 0.362 175.011 174.900 -0.419 0.000 1.102 107 G CA -0.274 44.630 45.100 -0.327 0.000 0.815 107 G HN 0.377 nan 8.290 nan 0.000 0.590 108 E N 2.070 121.953 120.200 -0.528 0.000 1.861 108 E HA 0.151 4.499 4.350 -0.004 0.000 0.263 108 E C -0.388 176.129 176.600 -0.138 0.000 1.137 108 E CA -0.253 55.853 56.400 -0.489 0.000 0.944 108 E CB 0.254 29.648 29.700 -0.511 0.000 1.092 108 E HN 0.525 nan 8.360 nan 0.000 0.420 109 N N 3.712 122.402 118.700 -0.016 0.000 2.365 109 N HA 0.128 4.866 4.740 -0.004 0.000 0.257 109 N C 0.636 176.187 175.510 0.068 0.000 1.287 109 N CA -0.363 52.696 53.050 0.014 0.000 0.882 109 N CB 0.218 38.703 38.487 -0.003 0.000 1.250 109 N HN 0.460 nan 8.380 nan 0.000 0.507 110 L N -1.731 119.566 121.223 0.122 0.000 3.015 110 L HA -0.264 4.073 4.340 -0.004 0.000 0.389 110 L C -0.027 176.903 176.870 0.099 0.000 0.737 110 L CA 1.684 56.585 54.840 0.103 0.000 3.213 110 L CB -0.928 41.158 42.059 0.046 0.000 0.600 110 L HN 0.453 nan 8.230 nan 0.000 0.774 111 I N -1.329 119.299 120.570 0.098 0.000 2.802 111 I HA 0.458 4.625 4.170 -0.004 0.000 0.298 111 I C -0.774 175.429 176.117 0.142 0.000 1.176 111 I CA -0.669 60.686 61.300 0.093 0.000 1.025 111 I CB 2.116 40.144 38.000 0.045 0.000 1.243 111 I HN 0.191 nan 8.210 nan 0.000 0.424 112 H N 6.036 125.139 119.070 0.056 0.000 2.524 112 H HA 0.861 5.415 4.556 -0.004 0.000 0.353 112 H C -1.458 173.909 175.328 0.065 0.000 1.136 112 H CA -0.283 55.819 56.048 0.090 0.000 1.193 112 H CB 1.886 31.724 29.762 0.127 0.000 1.558 112 H HN 0.724 nan 8.280 nan 0.000 0.515 113 A N 3.383 125.761 122.820 -0.738 0.000 2.422 113 A HA 0.469 4.787 4.320 -0.004 0.000 0.302 113 A C -0.591 176.650 177.584 -0.572 0.000 1.041 113 A CA -0.777 50.958 52.037 -0.504 0.000 0.708 113 A CB 1.233 20.109 19.000 -0.207 0.000 1.257 113 A HN 0.777 nan 8.150 nan 0.000 0.414 114 S N 1.220 116.791 115.700 -0.215 0.000 2.561 114 S HA 0.128 4.595 4.470 -0.004 0.000 0.294 114 S C 0.603 175.175 174.600 -0.046 0.000 1.294 114 S CA 0.898 59.086 58.200 -0.020 0.000 1.055 114 S CB 0.388 63.636 63.200 0.079 0.000 0.819 114 S HN 0.815 nan 8.310 nan 0.000 0.503 115 D N -0.699 119.703 120.400 0.004 0.000 2.433 115 D HA 0.123 4.760 4.640 -0.004 0.000 0.211 115 D C 0.337 176.649 176.300 0.020 0.000 1.114 115 D CA -0.136 53.867 54.000 0.006 0.000 0.837 115 D CB 0.051 40.865 40.800 0.024 0.000 0.984 115 D HN 0.405 nan 8.370 nan 0.000 0.505 116 S N -1.141 114.576 115.700 0.029 0.000 2.579 116 S HA 0.315 4.782 4.470 -0.004 0.000 0.272 116 S C 0.565 175.185 174.600 0.033 0.000 1.141 116 S CA -0.767 57.450 58.200 0.028 0.000 0.843 116 S CB 1.916 65.133 63.200 0.029 0.000 1.122 116 S HN -0.098 nan 8.310 nan 0.000 0.468 117 E N 0.708 120.926 120.200 0.030 0.000 2.160 117 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 117 E C 0.569 177.191 176.600 0.037 0.000 0.991 117 E CA 1.466 57.887 56.400 0.034 0.000 0.810 117 E CB -0.130 29.588 29.700 0.030 0.000 0.742 117 E HN 0.620 nan 8.360 nan 0.000 0.466 118 D N 0.345 120.765 120.400 0.033 0.000 2.149 118 D HA -0.075 4.563 4.640 -0.004 0.000 0.206 118 D C 2.304 178.626 176.300 0.037 0.000 0.967 118 D CA 1.363 55.382 54.000 0.031 0.000 0.848 118 D CB -0.095 40.718 40.800 0.022 0.000 0.998 118 D HN 0.113 nan 8.370 nan 0.000 0.474 119 S N 1.328 117.052 115.700 0.039 0.000 2.382 119 S HA -0.094 4.374 4.470 -0.004 0.000 0.228 119 S C 2.212 176.857 174.600 0.074 0.000 1.027 119 S CA 1.158 59.386 58.200 0.046 0.000 0.991 119 S CB -0.313 62.919 63.200 0.053 0.000 0.823 119 S HN 0.231 nan 8.310 nan 0.000 0.469 120 A N 2.119 124.984 122.820 0.076 0.000 1.841 120 A HA -0.019 4.298 4.320 -0.004 0.000 0.216 120 A C 2.469 180.113 177.584 0.100 0.000 1.199 120 A CA 1.941 54.033 52.037 0.093 0.000 0.621 120 A CB -1.460 17.581 19.000 0.068 0.000 0.835 120 A HN 0.440 nan 8.150 nan 0.000 0.445 121 V N 0.616 120.575 119.914 0.074 0.000 2.317 121 V HA -0.312 3.806 4.120 -0.004 0.000 0.251 121 V C 2.407 178.550 176.094 0.082 0.000 1.065 121 V CA 2.702 65.045 62.300 0.071 0.000 1.049 121 V CB -0.894 30.959 31.823 0.050 0.000 0.651 121 V HN 0.705 nan 8.190 nan 0.000 0.450 122 D N -0.123 120.318 120.400 0.069 0.000 2.077 122 D HA -0.173 4.464 4.640 -0.004 0.000 0.193 122 D C 2.205 178.562 176.300 0.095 0.000 0.989 122 D CA 1.699 55.734 54.000 0.059 0.000 0.831 122 D CB -0.185 40.631 40.800 0.028 0.000 0.979 122 D HN 0.545 nan 8.370 nan 0.000 0.449 123 E N -0.224 120.054 120.200 0.129 0.000 2.160 123 E HA -0.153 4.195 4.350 -0.004 0.000 0.195 123 E C 2.295 179.133 176.600 0.395 0.000 0.991 123 E CA 0.636 57.190 56.400 0.257 0.000 0.810 123 E CB -0.061 29.811 29.700 0.287 0.000 0.742 123 E HN 0.448 nan 8.360 nan 0.000 0.466 124 I N 0.825 121.578 120.570 0.305 0.000 2.315 124 I HA -0.243 3.924 4.170 -0.004 0.000 0.248 124 I C 2.627 178.950 176.117 0.344 0.000 1.117 124 I CA 1.213 62.729 61.300 0.360 0.000 1.404 124 I CB -0.494 37.635 38.000 0.214 0.000 1.071 124 I HN 0.161 nan 8.210 nan 0.000 0.419 125 S N 1.262 117.085 115.700 0.205 0.000 2.406 125 S HA -0.070 4.397 4.470 -0.004 0.000 0.228 125 S C 1.981 176.639 174.600 0.097 0.000 1.020 125 S CA 0.523 58.810 58.200 0.145 0.000 0.965 125 S CB -0.482 62.767 63.200 0.081 0.000 0.798 125 S HN 0.365 nan 8.310 nan 0.000 0.488 126 I N -0.191 120.405 120.570 0.043 0.000 2.090 126 I HA -0.148 4.020 4.170 -0.004 0.000 0.236 126 I C 2.295 178.268 176.117 -0.241 0.000 1.064 126 I CA 1.722 62.916 61.300 -0.177 0.000 1.324 126 I CB -0.534 37.266 38.000 -0.335 0.000 1.044 126 I HN 0.385 nan 8.210 nan 0.000 0.399 127 W N -0.230 121.078 121.300 0.014 0.000 2.678 127 W HA 0.004 4.664 4.660 0.001 0.000 0.256 127 W C 0.382 176.694 176.519 -0.344 0.000 1.280 127 W CA 0.040 57.298 57.345 -0.144 0.000 1.345 127 W CB -0.045 29.330 29.460 -0.141 0.000 1.118 127 W HN -0.072 nan 8.180 nan 0.000 0.629 128 F N 0.719 120.842 119.950 0.290 0.000 2.710 128 F HA 0.270 4.794 4.527 -0.005 0.000 0.345 128 F C -1.562 174.310 175.800 0.119 0.000 1.362 128 F CA -2.281 55.839 58.000 0.200 0.000 1.175 128 F CB 0.754 39.858 39.000 0.173 0.000 1.561 128 F HN -0.294 nan 8.300 nan 0.000 0.593 129 P HA -0.174 nan 4.420 nan 0.000 0.216 129 P C 0.347 177.718 177.300 0.119 0.000 1.153 129 P CA 1.260 64.428 63.100 0.114 0.000 0.844 129 P CB 0.095 31.829 31.700 0.056 0.000 0.787 130 E N 0.911 121.192 120.200 0.134 0.000 3.400 130 E HA 0.198 4.545 4.350 -0.004 0.000 0.290 130 E C 0.460 177.127 176.600 0.112 0.000 1.464 130 E CA 0.139 56.605 56.400 0.110 0.000 1.555 130 E CB -1.516 28.248 29.700 0.106 0.000 1.262 130 E HN 0.148 nan 8.360 nan 0.000 0.452 131 T N 0.000 114.616 114.554 0.103 0.000 3.816 131 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.148 62.100 0.080 0.000 1.349 131 T CB 0.000 68.912 68.868 0.073 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658