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 3l9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAKAVCVLRG DVSGTVFFDQ QDEKSPVVVS GEVQGLTKGK HGFHVHEFGD DATA SEQUENCE NTNGcTSAGA HFNPEKQDHG GPSSAVRHVG DLGNIEAIED AGVTKVSIQD DATA SEQUENCE SQISLHGPNS IIGRTLVVHA DPDDLGLGGN ELSKTTGNAG GRIAcGVIGL DATA SEQUENCE AKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.375 177.300 0.125 0.000 1.155 2 P CA 0.000 63.154 63.100 0.089 0.000 0.800 2 P CB 0.000 31.736 31.700 0.060 0.000 0.726 3 A N 0.631 123.544 122.820 0.154 0.000 2.401 3 A HA 0.835 5.156 4.320 0.001 0.000 0.310 3 A C -0.966 176.673 177.584 0.092 0.000 1.075 3 A CA -0.643 51.467 52.037 0.121 0.000 0.746 3 A CB 1.759 20.821 19.000 0.104 0.000 1.277 3 A HN 0.683 nan 8.150 nan 0.000 0.425 4 K N 0.621 121.068 120.400 0.078 0.000 2.422 4 K HA 0.774 5.095 4.320 0.001 0.000 0.251 4 K C -0.860 175.813 176.600 0.122 0.000 0.933 4 K CA -0.337 56.021 56.287 0.119 0.000 0.798 4 K CB 2.147 34.714 32.500 0.112 0.000 1.238 4 K HN 1.161 nan 8.250 nan 0.000 0.428 5 A N 1.993 124.938 122.820 0.208 0.000 2.532 5 A HA 0.825 5.145 4.320 0.001 0.000 0.290 5 A C -1.668 176.128 177.584 0.354 0.000 1.143 5 A CA -0.709 51.436 52.037 0.179 0.000 0.728 5 A CB 2.060 21.064 19.000 0.006 0.000 1.317 5 A HN 0.486 nan 8.150 nan 0.000 0.414 6 V N -0.752 119.302 119.914 0.234 0.000 3.012 6 V HA 0.645 4.765 4.120 0.001 0.000 0.307 6 V C -1.431 174.722 176.094 0.098 0.000 1.166 6 V CA -0.341 62.055 62.300 0.161 0.000 0.974 6 V CB 1.676 33.511 31.823 0.019 0.000 1.040 6 V HN 1.745 nan 8.190 nan 0.000 0.428 7 C N 6.037 125.377 119.300 0.066 0.000 2.431 7 C HA 0.825 5.285 4.460 0.001 0.000 0.321 7 C C -0.790 174.163 174.990 -0.062 0.000 1.202 7 C CA -0.284 58.756 59.018 0.036 0.000 1.398 7 C CB 0.680 28.508 27.740 0.146 0.000 2.047 7 C HN 0.826 nan 8.230 nan 0.000 0.465 8 V N 7.829 127.707 119.914 -0.060 0.000 2.347 8 V HA 0.346 4.467 4.120 0.001 0.000 0.280 8 V C 0.233 176.300 176.094 -0.045 0.000 1.021 8 V CA -0.251 62.008 62.300 -0.069 0.000 0.847 8 V CB 1.226 33.012 31.823 -0.061 0.000 0.990 8 V HN 0.814 nan 8.190 nan 0.000 0.444 9 L N 5.557 126.756 121.223 -0.041 0.000 2.426 9 L HA 0.490 4.830 4.340 0.001 0.000 0.271 9 L C 0.494 177.342 176.870 -0.037 0.000 1.169 9 L CA 0.148 54.968 54.840 -0.032 0.000 0.836 9 L CB 0.409 42.456 42.059 -0.020 0.000 1.112 9 L HN 0.596 nan 8.230 nan 0.000 0.465 10 R N 2.036 122.512 120.500 -0.040 0.000 2.513 10 R HA 0.702 5.042 4.340 0.001 0.000 0.301 10 R C -0.359 175.916 176.300 -0.042 0.000 0.968 10 R CA 0.201 56.278 56.100 -0.038 0.000 0.872 10 R CB 1.740 32.019 30.300 -0.035 0.000 1.177 10 R HN 0.835 nan 8.270 nan 0.000 0.444 11 G N 2.434 111.212 108.800 -0.037 0.000 2.439 11 G HA2 -0.122 3.839 3.960 0.001 0.000 0.186 11 G HA3 -0.122 3.839 3.960 0.001 0.000 0.186 11 G C -0.641 174.239 174.900 -0.034 0.000 1.260 11 G CA -0.184 44.894 45.100 -0.038 0.000 1.020 11 G HN 0.496 nan 8.290 nan 0.000 0.470 12 D N 0.148 120.527 120.400 -0.035 0.000 2.317 12 D HA 0.159 4.800 4.640 0.001 0.000 0.211 12 D C 1.420 177.696 176.300 -0.042 0.000 0.966 12 D CA 1.714 55.696 54.000 -0.031 0.000 0.876 12 D CB 0.389 41.175 40.800 -0.025 0.000 0.927 12 D HN 0.813 nan 8.370 nan 0.000 0.519 13 V N -2.210 117.672 119.914 -0.052 0.000 3.074 13 V HA 0.801 4.922 4.120 0.001 0.000 0.314 13 V C -0.150 175.915 176.094 -0.049 0.000 1.117 13 V CA -0.927 61.337 62.300 -0.060 0.000 1.014 13 V CB 2.169 33.937 31.823 -0.092 0.000 1.057 13 V HN 0.025 nan 8.190 nan 0.000 0.438 14 S N 0.384 116.056 115.700 -0.046 0.000 2.751 14 S HA 1.075 5.545 4.470 0.001 0.000 0.310 14 S C 0.037 174.612 174.600 -0.042 0.000 1.128 14 S CA -0.325 57.851 58.200 -0.040 0.000 0.931 14 S CB 1.507 64.687 63.200 -0.034 0.000 1.177 14 S HN 2.747 nan 8.310 nan 0.000 0.530 15 G N -0.508 108.266 108.800 -0.044 0.000 2.345 15 G HA2 0.408 4.369 3.960 0.001 0.000 0.310 15 G HA3 0.408 4.369 3.960 0.001 0.000 0.310 15 G C -1.402 173.449 174.900 -0.081 0.000 1.476 15 G CA -0.662 44.406 45.100 -0.053 0.000 0.978 15 G HN 0.882 nan 8.290 nan 0.000 0.656 16 T N 0.354 114.835 114.554 -0.122 0.000 2.809 16 T HA 0.614 4.965 4.350 0.001 0.000 0.284 16 T C -0.317 174.171 174.700 -0.353 0.000 0.992 16 T CA -0.484 61.459 62.100 -0.261 0.000 0.957 16 T CB 1.743 70.427 68.868 -0.307 0.000 0.942 16 T HN 0.811 nan 8.240 nan 0.000 0.439 17 V N 4.489 124.177 119.914 -0.376 0.000 2.409 17 V HA 0.536 4.657 4.120 0.001 0.000 0.291 17 V C -0.737 175.050 176.094 -0.513 0.000 1.020 17 V CA -0.889 61.201 62.300 -0.348 0.000 0.848 17 V CB 0.784 32.510 31.823 -0.162 0.000 0.990 17 V HN 0.783 nan 8.190 nan 0.000 0.430 18 F N 4.114 123.937 119.950 -0.213 0.000 2.399 18 F HA 0.697 5.224 4.527 0.000 0.000 0.328 18 F C -0.247 175.332 175.800 -0.367 0.000 1.084 18 F CA -0.548 57.374 58.000 -0.130 0.000 1.053 18 F CB 1.363 40.336 39.000 -0.044 0.000 1.209 18 F HN 0.295 nan 8.300 nan 0.000 0.502 19 F N 1.104 121.180 119.950 0.210 0.000 2.477 19 F HA 0.358 4.885 4.527 0.001 0.000 0.335 19 F C -0.390 175.477 175.800 0.112 0.000 1.130 19 F CA -1.017 57.059 58.000 0.127 0.000 0.948 19 F CB 1.228 40.268 39.000 0.067 0.000 1.154 19 F HN 0.338 nan 8.300 nan 0.000 0.439 20 D N 2.923 123.456 120.400 0.221 0.000 2.375 20 D HA 0.242 4.882 4.640 0.001 0.000 0.247 20 D C -1.137 175.246 176.300 0.138 0.000 1.061 20 D CA -0.369 53.721 54.000 0.150 0.000 0.834 20 D CB 2.620 43.473 40.800 0.087 0.000 1.247 20 D HN 0.547 nan 8.370 nan 0.000 0.489 21 Q N 1.990 121.868 119.800 0.130 0.000 2.275 21 Q HA 0.099 4.439 4.340 0.001 0.000 0.266 21 Q C 0.030 176.102 176.000 0.120 0.000 1.002 21 Q CA -0.481 55.400 55.803 0.131 0.000 0.761 21 Q CB 2.086 30.920 28.738 0.160 0.000 1.255 21 Q HN 0.218 nan 8.270 nan 0.000 0.446 22 Q N 1.857 121.709 119.800 0.088 0.000 2.096 22 Q HA -0.016 4.324 4.340 0.001 0.000 0.197 22 Q C -0.614 175.419 176.000 0.056 0.000 0.964 22 Q CA 1.896 57.737 55.803 0.064 0.000 0.838 22 Q CB 0.540 29.305 28.738 0.044 0.000 0.906 22 Q HN 0.736 nan 8.270 nan 0.000 0.444 23 D N -2.590 117.842 120.400 0.053 0.000 2.581 23 D HA 0.144 4.784 4.640 0.001 0.000 0.232 23 D C -0.148 176.162 176.300 0.017 0.000 1.143 23 D CA -0.526 53.483 54.000 0.015 0.000 0.881 23 D CB 0.375 41.177 40.800 0.003 0.000 1.500 23 D HN 0.016 nan 8.370 nan 0.000 0.458 24 E N -0.363 119.796 120.200 -0.068 0.000 2.219 24 E HA -0.181 4.170 4.350 0.001 0.000 0.198 24 E C 1.211 177.822 176.600 0.018 0.000 0.998 24 E CA 0.906 57.270 56.400 -0.061 0.000 0.818 24 E CB 0.123 29.723 29.700 -0.167 0.000 0.741 24 E HN 0.290 nan 8.360 nan 0.000 0.477 25 K N 0.727 121.133 120.400 0.010 0.000 2.314 25 K HA 0.035 4.355 4.320 0.001 0.000 0.198 25 K C 1.171 177.793 176.600 0.036 0.000 1.045 25 K CA 0.235 56.534 56.287 0.021 0.000 0.988 25 K CB 0.263 32.769 32.500 0.010 0.000 0.783 25 K HN 0.091 nan 8.250 nan 0.000 0.484 26 S N 1.853 117.579 115.700 0.044 0.000 2.632 26 S HA 0.338 4.809 4.470 0.001 0.000 0.267 26 S C -2.420 172.220 174.600 0.068 0.000 1.276 26 S CA -1.262 56.968 58.200 0.050 0.000 0.998 26 S CB 1.347 64.575 63.200 0.048 0.000 0.953 26 S HN -0.100 nan 8.310 nan 0.000 0.547 27 P HA 0.239 nan 4.420 nan 0.000 0.273 27 P C -0.813 176.545 177.300 0.097 0.000 1.250 27 P CA -0.559 62.587 63.100 0.077 0.000 0.793 27 P CB 0.291 32.030 31.700 0.066 0.000 1.011 28 V N 1.005 120.990 119.914 0.118 0.000 2.439 28 V HA 0.165 4.286 4.120 0.001 0.000 0.282 28 V C 0.459 176.636 176.094 0.138 0.000 1.039 28 V CA -0.632 61.759 62.300 0.151 0.000 0.913 28 V CB 1.512 33.458 31.823 0.205 0.000 0.983 28 V HN 0.214 nan 8.190 nan 0.000 0.460 29 V N 5.789 125.775 119.914 0.120 0.000 2.407 29 V HA 0.364 4.485 4.120 0.001 0.000 0.278 29 V C -0.047 176.081 176.094 0.056 0.000 1.037 29 V CA -0.405 61.944 62.300 0.080 0.000 0.900 29 V CB 1.648 33.505 31.823 0.056 0.000 0.983 29 V HN 0.625 nan 8.190 nan 0.000 0.459 30 V N 5.110 125.029 119.914 0.007 0.000 2.350 30 V HA 0.652 4.773 4.120 0.001 0.000 0.285 30 V C 0.138 176.169 176.094 -0.104 0.000 1.014 30 V CA -0.171 62.040 62.300 -0.148 0.000 0.831 30 V CB 1.389 33.144 31.823 -0.113 0.000 1.000 30 V HN 1.021 nan 8.190 nan 0.000 0.433 31 S N 3.220 118.859 115.700 -0.100 0.000 2.667 31 S HA 1.054 5.524 4.470 0.001 0.000 0.292 31 S C -0.082 174.540 174.600 0.036 0.000 1.126 31 S CA 0.023 58.216 58.200 -0.011 0.000 0.881 31 S CB 2.535 65.754 63.200 0.033 0.000 1.132 31 S HN 1.793 nan 8.310 nan 0.000 0.492 32 G N 0.106 108.939 108.800 0.055 0.000 2.247 32 G HA2 0.346 4.306 3.960 0.001 0.000 0.229 32 G HA3 0.346 4.306 3.960 0.001 0.000 0.229 32 G C -1.439 173.462 174.900 0.001 0.000 1.345 32 G CA -0.017 45.128 45.100 0.075 0.000 1.100 32 G HN 1.270 nan 8.290 nan 0.000 0.473 33 E N -1.282 118.901 120.200 -0.028 0.000 2.380 33 E HA 0.554 4.905 4.350 0.001 0.000 0.281 33 E C -1.943 174.623 176.600 -0.058 0.000 0.999 33 E CA -0.783 55.591 56.400 -0.043 0.000 0.800 33 E CB 2.286 31.976 29.700 -0.017 0.000 1.228 33 E HN 0.782 nan 8.360 nan 0.000 0.436 34 V N 3.502 123.372 119.914 -0.074 0.000 2.604 34 V HA 0.396 4.517 4.120 0.001 0.000 0.305 34 V C -0.543 175.509 176.094 -0.069 0.000 1.043 34 V CA -0.697 61.559 62.300 -0.074 0.000 0.888 34 V CB 1.728 33.490 31.823 -0.100 0.000 0.995 34 V HN 0.653 nan 8.190 nan 0.000 0.429 35 Q N 2.428 122.191 119.800 -0.060 0.000 2.342 35 Q HA 0.633 4.973 4.340 0.001 0.000 0.267 35 Q C 0.521 176.485 176.000 -0.059 0.000 1.038 35 Q CA -0.242 55.529 55.803 -0.052 0.000 0.832 35 Q CB 2.030 30.746 28.738 -0.036 0.000 1.323 35 Q HN 1.199 nan 8.270 nan 0.000 0.448 36 G N 1.552 110.320 108.800 -0.054 0.000 2.132 36 G HA2 -0.236 3.724 3.960 0.001 0.000 0.234 36 G HA3 -0.236 3.724 3.960 0.001 0.000 0.234 36 G C -0.200 174.655 174.900 -0.075 0.000 0.989 36 G CA -0.060 45.009 45.100 -0.051 0.000 0.676 36 G HN 0.504 nan 8.290 nan 0.000 0.522 37 L N 1.823 122.980 121.223 -0.110 0.000 2.426 37 L HA 0.407 4.747 4.340 0.001 0.000 0.271 37 L C 1.707 178.546 176.870 -0.052 0.000 1.169 37 L CA 0.190 54.915 54.840 -0.192 0.000 0.836 37 L CB 0.689 42.574 42.059 -0.289 0.000 1.112 37 L HN 0.428 nan 8.230 nan 0.000 0.465 38 T N 0.309 114.882 114.554 0.031 0.000 2.926 38 T HA 0.071 4.422 4.350 0.001 0.000 0.307 38 T C 0.062 174.894 174.700 0.221 0.000 1.059 38 T CA -0.817 61.371 62.100 0.146 0.000 1.122 38 T CB 0.736 69.716 68.868 0.186 0.000 0.972 38 T HN 0.572 nan 8.240 nan 0.000 0.545 39 K N 1.460 121.928 120.400 0.114 0.000 2.489 39 K HA 0.393 4.714 4.320 0.001 0.000 0.278 39 K C 0.644 177.292 176.600 0.079 0.000 1.000 39 K CA 0.614 56.952 56.287 0.085 0.000 1.012 39 K CB -0.697 31.828 32.500 0.041 0.000 0.903 39 K HN 1.214 nan 8.250 nan 0.000 0.485 40 G N 2.391 111.225 108.800 0.056 0.000 2.353 40 G HA2 -0.115 3.846 3.960 0.001 0.000 0.615 40 G HA3 -0.115 3.846 3.960 0.001 0.000 0.615 40 G C -1.526 173.338 174.900 -0.060 0.000 1.280 40 G CA -0.916 44.167 45.100 -0.028 0.000 1.000 40 G HN 0.582 nan 8.290 nan 0.000 0.516 41 K N 0.606 120.920 120.400 -0.143 0.000 2.249 41 K HA 0.512 4.832 4.320 0.001 0.000 0.280 41 K C -0.632 175.790 176.600 -0.297 0.000 1.033 41 K CA -0.439 55.781 56.287 -0.112 0.000 0.946 41 K CB 0.667 33.134 32.500 -0.054 0.000 1.005 41 K HN 0.534 nan 8.250 nan 0.000 0.469 42 H N 0.612 119.698 119.070 0.027 0.000 2.689 42 H HA 0.149 4.706 4.556 0.001 0.000 0.346 42 H C 0.155 175.538 175.328 0.092 0.000 1.037 42 H CA -0.824 55.264 56.048 0.065 0.000 1.234 42 H CB 1.827 31.620 29.762 0.052 0.000 1.572 42 H HN 0.864 nan 8.280 nan 0.000 0.524 43 G N 1.645 110.573 108.800 0.213 0.000 2.484 43 G HA2 0.165 4.125 3.960 0.001 0.000 0.235 43 G HA3 0.165 4.125 3.960 0.001 0.000 0.235 43 G C -0.944 174.008 174.900 0.086 0.000 1.282 43 G CA 0.180 45.337 45.100 0.095 0.000 0.857 43 G HN 0.425 nan 8.290 nan 0.000 0.571 44 F N 2.154 121.790 119.950 -0.523 0.000 2.941 44 F HA 0.440 4.967 4.527 0.001 0.000 0.359 44 F C -0.629 174.931 175.800 -0.400 0.000 1.231 44 F CA -0.871 56.952 58.000 -0.296 0.000 1.089 44 F CB 1.014 39.965 39.000 -0.082 0.000 1.407 44 F HN 0.660 nan 8.300 nan 0.000 0.538 45 H N 2.597 121.638 119.070 -0.048 0.000 2.980 45 H HA 0.680 5.236 4.556 0.001 0.000 0.367 45 H C -1.241 174.043 175.328 -0.073 0.000 1.206 45 H CA -1.426 54.558 56.048 -0.106 0.000 1.126 45 H CB 1.942 31.511 29.762 -0.323 0.000 1.838 45 H HN 0.185 nan 8.280 nan 0.000 0.552 46 V N 2.778 122.739 119.914 0.078 0.000 2.432 46 V HA 0.111 4.232 4.120 0.001 0.000 0.271 46 V C 0.231 176.402 176.094 0.128 0.000 1.046 46 V CA -0.272 62.072 62.300 0.073 0.000 0.945 46 V CB 0.012 31.854 31.823 0.032 0.000 0.992 46 V HN 0.722 nan 8.190 nan 0.000 0.471 47 H N 2.643 121.701 119.070 -0.019 0.000 2.508 47 H HA 0.240 4.796 4.556 0.001 0.000 0.344 47 H C 0.847 176.108 175.328 -0.112 0.000 1.192 47 H CA -0.471 55.582 56.048 0.008 0.000 1.290 47 H CB 2.288 32.078 29.762 0.047 0.000 1.571 47 H HN 0.742 nan 8.280 nan 0.000 0.555 48 E N 1.441 121.590 120.200 -0.084 0.000 2.072 48 E HA -0.087 4.263 4.350 0.001 0.000 0.191 48 E C -0.473 175.778 176.600 -0.581 0.000 0.985 48 E CA 0.963 57.101 56.400 -0.436 0.000 0.801 48 E CB 0.278 29.528 29.700 -0.751 0.000 0.750 48 E HN 0.242 nan 8.360 nan 0.000 0.452 49 F N -0.477 119.473 119.950 -0.001 0.000 2.443 49 F HA 0.424 4.951 4.527 0.001 0.000 0.335 49 F C 0.959 176.729 175.800 -0.051 0.000 1.104 49 F CA -0.795 57.185 58.000 -0.034 0.000 1.013 49 F CB 1.864 40.859 39.000 -0.008 0.000 1.136 49 F HN -0.102 nan 8.300 nan 0.000 0.470 50 G N 1.367 110.241 108.800 0.123 0.000 3.581 50 G HA2 0.084 4.044 3.960 0.001 0.000 0.255 50 G HA3 0.084 4.044 3.960 0.001 0.000 0.255 50 G C -0.734 174.188 174.900 0.037 0.000 1.121 50 G CA -0.115 45.003 45.100 0.030 0.000 1.739 50 G HN 0.488 nan 8.290 nan 0.000 0.646 51 D N 0.772 121.212 120.400 0.067 0.000 2.440 51 D HA 0.135 4.775 4.640 0.001 0.000 0.239 51 D C 0.335 176.640 176.300 0.009 0.000 1.084 51 D CA -0.742 53.273 54.000 0.025 0.000 0.843 51 D CB 0.843 41.649 40.800 0.010 0.000 1.097 51 D HN 0.264 nan 8.370 nan 0.000 0.531 52 N N 0.977 119.670 118.700 -0.010 0.000 2.401 52 N HA -0.006 4.734 4.740 0.001 0.000 0.264 52 N C 1.017 176.515 175.510 -0.020 0.000 1.238 52 N CA -0.303 52.736 53.050 -0.018 0.000 0.889 52 N CB 0.499 38.970 38.487 -0.026 0.000 1.196 52 N HN 0.207 nan 8.380 nan 0.000 0.511 53 T N -3.383 111.158 114.554 -0.021 0.000 2.881 53 T HA -0.146 4.204 4.350 0.001 0.000 0.270 53 T C 0.876 175.564 174.700 -0.020 0.000 1.068 53 T CA 1.048 63.135 62.100 -0.023 0.000 1.131 53 T CB -0.274 68.577 68.868 -0.030 0.000 0.871 53 T HN 0.246 nan 8.240 nan 0.000 0.479 54 N N 1.160 119.849 118.700 -0.017 0.000 2.660 54 N HA 0.382 5.122 4.740 0.001 0.000 0.316 54 N C 0.817 176.319 175.510 -0.014 0.000 1.774 54 N CA 0.483 53.525 53.050 -0.013 0.000 0.946 54 N CB 0.134 38.615 38.487 -0.009 0.000 1.322 54 N HN 0.602 nan 8.380 nan 0.000 0.492 55 G N 0.549 109.338 108.800 -0.019 0.000 2.581 55 G HA2 -0.373 3.588 3.960 0.001 0.000 0.291 55 G HA3 -0.373 3.588 3.960 0.001 0.000 0.291 55 G C 1.127 176.005 174.900 -0.035 0.000 1.277 55 G CA 0.281 45.364 45.100 -0.027 0.000 0.959 55 G HN 0.465 nan 8.290 nan 0.000 0.554 56 c N 0.287 118.855 118.600 -0.052 0.000 2.472 56 c HA 0.148 4.719 4.570 0.001 0.000 0.278 56 c C 3.093 177.149 174.090 -0.057 0.000 1.447 56 c CA 1.563 57.841 56.329 -0.085 0.000 1.773 56 c CB -1.606 40.823 42.510 -0.136 0.000 1.793 56 c HN 0.813 nan 8.230 nan 0.000 0.544 57 T N 1.709 116.252 114.554 -0.019 0.000 2.788 57 T HA -0.142 4.209 4.350 0.001 0.000 0.268 57 T C 1.894 176.620 174.700 0.044 0.000 1.044 57 T CA 2.063 64.173 62.100 0.017 0.000 1.139 57 T CB -0.302 68.577 68.868 0.018 0.000 0.867 57 T HN 0.767 nan 8.240 nan 0.000 0.454 58 S N 1.401 117.119 115.700 0.030 0.000 2.607 58 S HA 0.283 4.754 4.470 0.001 0.000 0.224 58 S C 2.154 176.824 174.600 0.116 0.000 0.969 58 S CA 0.419 58.647 58.200 0.048 0.000 0.927 58 S CB -0.314 62.889 63.200 0.005 0.000 0.772 58 S HN 0.485 nan 8.310 nan 0.000 0.533 59 A N 1.601 124.485 122.820 0.106 0.000 2.172 59 A HA 0.448 4.769 4.320 0.001 0.000 0.216 59 A C 1.667 179.434 177.584 0.305 0.000 1.154 59 A CA 0.812 52.946 52.037 0.161 0.000 0.701 59 A CB -1.332 17.673 19.000 0.008 0.000 0.789 59 A HN 1.325 nan 8.150 nan 0.000 0.465 60 G N -1.565 107.419 108.800 0.307 0.000 2.562 60 G HA2 0.206 4.167 3.960 0.001 0.000 0.250 60 G HA3 0.206 4.167 3.960 0.001 0.000 0.250 60 G C 0.420 175.509 174.900 0.315 0.000 1.269 60 G CA -0.035 45.266 45.100 0.334 0.000 0.919 60 G HN 1.671 nan 8.290 nan 0.000 0.574 61 A N -0.965 121.948 122.820 0.156 0.000 2.240 61 A HA 0.710 5.030 4.320 0.001 0.000 0.292 61 A C 0.568 178.080 177.584 -0.120 0.000 1.121 61 A CA 0.320 52.366 52.037 0.015 0.000 0.851 61 A CB 0.014 18.948 19.000 -0.110 0.000 1.167 61 A HN 0.993 nan 8.150 nan 0.000 0.503 62 H N -0.826 117.915 119.070 -0.548 0.000 2.972 62 H HA 0.061 4.618 4.556 0.001 0.000 0.343 62 H C -0.484 174.641 175.328 -0.339 0.000 1.054 62 H CA -0.202 55.487 56.048 -0.600 0.000 1.412 62 H CB 0.308 29.728 29.762 -0.569 0.000 1.385 62 H HN 0.499 nan 8.280 nan 0.000 0.600 63 F N 3.332 123.160 119.950 -0.203 0.000 2.571 63 F HA -0.036 4.491 4.527 -0.000 0.000 0.384 63 F C 0.334 176.055 175.800 -0.132 0.000 1.058 63 F CA -0.394 57.501 58.000 -0.177 0.000 1.200 63 F CB -0.020 38.904 39.000 -0.126 0.000 1.077 63 F HN 0.502 nan 8.300 nan 0.000 0.558 64 N N 7.657 126.084 118.700 -0.456 0.000 2.651 64 N HA 0.288 5.029 4.740 0.001 0.000 0.277 64 N C -2.122 173.166 175.510 -0.370 0.000 1.787 64 N CA -1.308 51.520 53.050 -0.371 0.000 0.818 64 N CB 0.401 38.737 38.487 -0.251 0.000 1.316 64 N HN 0.262 nan 8.380 nan 0.000 0.503 65 P HA -0.066 nan 4.420 nan 0.000 0.222 65 P C 0.221 177.405 177.300 -0.193 0.000 1.147 65 P CA 1.093 63.983 63.100 -0.350 0.000 0.790 65 P CB 0.497 31.940 31.700 -0.428 0.000 0.780 66 E N -0.101 119.985 120.200 -0.189 0.000 2.463 66 E HA 0.068 4.419 4.350 0.001 0.000 0.193 66 E C -0.235 176.327 176.600 -0.064 0.000 1.041 66 E CA -0.226 56.113 56.400 -0.103 0.000 0.879 66 E CB -0.215 29.429 29.700 -0.093 0.000 0.997 66 E HN 0.141 nan 8.360 nan 0.000 0.478 67 K N 1.773 122.138 120.400 -0.059 0.000 3.393 67 K HA -0.206 4.114 4.320 0.001 0.000 0.272 67 K C -0.436 176.163 176.600 -0.001 0.000 1.004 67 K CA 0.462 56.736 56.287 -0.022 0.000 0.764 67 K CB -1.103 31.382 32.500 -0.024 0.000 1.373 67 K HN 0.182 nan 8.250 nan 0.000 0.458 68 Q N 0.211 120.031 119.800 0.032 0.000 2.418 68 Q HA 0.345 4.686 4.340 0.001 0.000 0.276 68 Q C -0.192 175.804 176.000 -0.006 0.000 1.081 68 Q CA -1.017 54.781 55.803 -0.009 0.000 0.864 68 Q CB 1.498 30.200 28.738 -0.061 0.000 1.384 68 Q HN 0.088 nan 8.270 nan 0.000 0.467 69 D N 0.251 120.583 120.400 -0.114 0.000 2.383 69 D HA 0.130 4.770 4.640 0.001 0.000 0.248 69 D C -0.342 175.626 176.300 -0.553 0.000 1.170 69 D CA -0.140 53.757 54.000 -0.171 0.000 0.977 69 D CB 0.430 41.172 40.800 -0.098 0.000 1.120 69 D HN 0.364 nan 8.370 nan 0.000 0.481 70 H N -1.252 117.444 119.070 -0.622 0.000 2.732 70 H HA 0.475 5.032 4.556 0.001 0.000 0.351 70 H C 0.179 175.320 175.328 -0.311 0.000 1.090 70 H CA 0.483 56.127 56.048 -0.674 0.000 1.431 70 H CB 0.434 30.047 29.762 -0.248 0.000 1.447 70 H HN 0.358 nan 8.280 nan 0.000 0.582 71 G N 1.782 110.008 108.800 -0.957 0.000 2.749 71 G HA2 0.492 4.452 3.960 0.001 0.000 0.300 71 G HA3 0.492 4.452 3.960 0.001 0.000 0.300 71 G C -0.380 174.194 174.900 -0.543 0.000 1.352 71 G CA -0.550 44.192 45.100 -0.596 0.000 0.789 71 G HN 0.901 nan 8.290 nan 0.000 0.509 72 G N -0.880 107.786 108.800 -0.223 0.000 2.547 72 G HA2 0.542 4.502 3.960 0.001 0.000 0.291 72 G HA3 0.542 4.502 3.960 0.001 0.000 0.291 72 G C -1.021 173.845 174.900 -0.057 0.000 1.211 72 G CA -0.864 44.186 45.100 -0.083 0.000 0.950 72 G HN 0.338 nan 8.290 nan 0.000 0.504 73 P HA -0.102 nan 4.420 nan 0.000 0.220 73 P C 1.651 178.955 177.300 0.005 0.000 1.148 73 P CA 1.670 64.786 63.100 0.026 0.000 0.803 73 P CB 0.215 31.955 31.700 0.066 0.000 0.782 74 S N -2.528 113.171 115.700 -0.002 0.000 2.575 74 S HA 0.126 4.596 4.470 0.001 0.000 0.215 74 S C 0.976 175.562 174.600 -0.024 0.000 0.966 74 S CA -0.334 57.862 58.200 -0.007 0.000 0.911 74 S CB -0.768 62.432 63.200 0.001 0.000 0.780 74 S HN -0.093 nan 8.310 nan 0.000 0.514 75 S N 1.774 117.446 115.700 -0.046 0.000 2.560 75 S HA 0.514 4.984 4.470 0.001 0.000 0.284 75 S C 1.474 176.038 174.600 -0.060 0.000 1.327 75 S CA 0.069 58.231 58.200 -0.063 0.000 1.055 75 S CB 1.016 64.153 63.200 -0.105 0.000 0.868 75 S HN 0.631 nan 8.310 nan 0.000 0.506 76 A N 3.324 126.113 122.820 -0.052 0.000 2.015 76 A HA 0.090 4.411 4.320 0.001 0.000 0.219 76 A C 0.723 178.270 177.584 -0.061 0.000 1.163 76 A CA 0.850 52.859 52.037 -0.046 0.000 0.646 76 A CB -0.041 18.937 19.000 -0.036 0.000 0.806 76 A HN 0.571 nan 8.150 nan 0.000 0.448 77 V N 1.224 121.089 119.914 -0.082 0.000 2.378 77 V HA 0.589 4.709 4.120 0.001 0.000 0.288 77 V C -0.132 175.861 176.094 -0.168 0.000 1.016 77 V CA -0.544 61.692 62.300 -0.107 0.000 0.840 77 V CB 0.893 32.657 31.823 -0.099 0.000 0.994 77 V HN 0.765 nan 8.190 nan 0.000 0.431 78 R N 2.223 122.612 120.500 -0.184 0.000 2.712 78 R HA 0.561 4.901 4.340 0.001 0.000 0.272 78 R C -1.258 174.920 176.300 -0.203 0.000 1.032 78 R CA -1.089 54.853 56.100 -0.263 0.000 0.874 78 R CB 1.271 31.464 30.300 -0.179 0.000 1.256 78 R HN 0.638 nan 8.270 nan 0.000 0.468 79 H N -0.141 118.884 119.070 -0.075 0.000 2.629 79 H HA 0.125 4.681 4.556 0.001 0.000 0.357 79 H C 1.063 176.345 175.328 -0.076 0.000 1.121 79 H CA -0.575 55.434 56.048 -0.066 0.000 1.406 79 H CB 1.708 31.483 29.762 0.022 0.000 1.456 79 H HN 0.292 nan 8.280 nan 0.000 0.579 80 V N 2.603 122.502 119.914 -0.025 0.000 2.469 80 V HA -0.214 3.907 4.120 0.001 0.000 0.251 80 V C 2.239 178.375 176.094 0.071 0.000 1.064 80 V CA 2.352 64.619 62.300 -0.055 0.000 1.066 80 V CB -0.652 31.021 31.823 -0.249 0.000 0.667 80 V HN 1.075 nan 8.190 nan 0.000 0.461 81 G N -0.853 108.019 108.800 0.121 0.000 2.848 81 G HA2 -0.063 3.898 3.960 0.001 0.000 0.208 81 G HA3 -0.063 3.898 3.960 0.001 0.000 0.208 81 G C 0.151 175.144 174.900 0.155 0.000 1.152 81 G CA -0.111 45.095 45.100 0.175 0.000 0.789 81 G HN 0.440 nan 8.290 nan 0.000 0.531 82 D N 0.796 121.296 120.400 0.166 0.000 2.374 82 D HA 0.217 4.858 4.640 0.001 0.000 0.240 82 D C 1.051 177.468 176.300 0.195 0.000 1.229 82 D CA 0.009 54.131 54.000 0.204 0.000 0.895 82 D CB 1.239 42.082 40.800 0.072 0.000 1.046 82 D HN 0.113 nan 8.370 nan 0.000 0.498 83 L N 1.422 122.799 121.223 0.257 0.000 2.769 83 L HA 0.257 4.598 4.340 0.001 0.000 0.240 83 L C 1.521 178.553 176.870 0.270 0.000 1.163 83 L CA -0.278 54.710 54.840 0.248 0.000 0.962 83 L CB -0.182 42.044 42.059 0.278 0.000 1.258 83 L HN 0.547 nan 8.230 nan 0.000 0.513 84 G N 1.415 110.369 108.800 0.257 0.000 2.514 84 G HA2 -0.290 3.670 3.960 0.001 0.000 0.265 84 G HA3 -0.290 3.670 3.960 0.001 0.000 0.265 84 G C -0.308 174.702 174.900 0.182 0.000 1.150 84 G CA -0.094 45.127 45.100 0.201 0.000 0.959 84 G HN 0.436 nan 8.290 nan 0.000 0.556 85 N N 0.327 119.099 118.700 0.119 0.000 2.319 85 N HA 0.649 5.390 4.740 0.001 0.000 0.305 85 N C 0.001 175.504 175.510 -0.013 0.000 1.103 85 N CA -0.280 52.817 53.050 0.079 0.000 0.815 85 N CB 1.998 40.518 38.487 0.055 0.000 1.288 85 N HN 0.857 nan 8.380 nan 0.000 0.493 86 I N -2.123 118.394 120.570 -0.087 0.000 2.460 86 I HA 0.572 4.743 4.170 0.001 0.000 0.298 86 I C -0.539 175.553 176.117 -0.041 0.000 0.989 86 I CA -0.653 60.527 61.300 -0.199 0.000 1.173 86 I CB 1.860 39.560 38.000 -0.500 0.000 1.338 86 I HN 0.476 nan 8.210 nan 0.000 0.456 87 E N 4.545 124.721 120.200 -0.040 0.000 2.199 87 E HA 0.660 5.011 4.350 0.001 0.000 0.265 87 E C -1.110 175.499 176.600 0.016 0.000 0.882 87 E CA -0.982 55.430 56.400 0.020 0.000 0.759 87 E CB 1.909 31.610 29.700 0.002 0.000 1.148 87 E HN 0.901 nan 8.360 nan 0.000 0.412 88 A N 5.409 128.269 122.820 0.067 0.000 2.309 88 A HA 0.239 4.560 4.320 0.001 0.000 0.290 88 A C 0.669 178.271 177.584 0.029 0.000 1.206 88 A CA -0.375 51.684 52.037 0.037 0.000 0.850 88 A CB 0.241 19.276 19.000 0.057 0.000 1.118 88 A HN 0.968 nan 8.150 nan 0.000 0.523 89 I N 1.043 121.618 120.570 0.009 0.000 2.928 89 I HA 0.001 4.171 4.170 0.001 0.000 0.266 89 I C 0.851 176.973 176.117 0.009 0.000 1.234 89 I CA 0.953 62.257 61.300 0.006 0.000 1.483 89 I CB -0.109 37.890 38.000 -0.002 0.000 1.097 89 I HN 0.874 nan 8.210 nan 0.000 0.455 90 E N -0.523 119.684 120.200 0.011 0.000 2.446 90 E HA 0.260 4.611 4.350 0.001 0.000 0.276 90 E C -1.338 175.272 176.600 0.017 0.000 0.969 90 E CA -0.970 55.437 56.400 0.011 0.000 0.800 90 E CB 0.875 30.578 29.700 0.004 0.000 1.341 90 E HN -0.159 nan 8.360 nan 0.000 0.460 91 D N 0.343 120.753 120.400 0.016 0.000 2.345 91 D HA 0.342 4.982 4.640 0.001 0.000 0.247 91 D C 0.332 176.636 176.300 0.006 0.000 1.108 91 D CA 1.329 55.340 54.000 0.018 0.000 0.894 91 D CB 1.264 42.074 40.800 0.018 0.000 1.203 91 D HN 0.806 nan 8.370 nan 0.000 0.430 92 A N 1.428 124.249 122.820 0.001 0.000 2.872 92 A HA -0.063 4.257 4.320 0.001 0.000 0.273 92 A C 0.925 178.502 177.584 -0.011 0.000 1.442 92 A CA 1.186 53.219 52.037 -0.008 0.000 0.801 92 A CB -1.811 17.186 19.000 -0.004 0.000 1.031 92 A HN 0.656 nan 8.150 nan 0.000 0.582 93 G N -2.092 106.700 108.800 -0.014 0.000 2.828 93 G HA2 0.641 4.602 3.960 0.001 0.000 0.244 93 G HA3 0.641 4.602 3.960 0.001 0.000 0.244 93 G C -0.377 174.509 174.900 -0.024 0.000 1.365 93 G CA 0.019 45.110 45.100 -0.015 0.000 1.041 93 G HN 1.002 nan 8.290 nan 0.000 0.560 94 V N 0.622 120.521 119.914 -0.024 0.000 2.378 94 V HA 0.384 4.505 4.120 0.001 0.000 0.288 94 V C -0.105 175.966 176.094 -0.038 0.000 1.016 94 V CA -0.514 61.767 62.300 -0.032 0.000 0.840 94 V CB 1.271 33.079 31.823 -0.024 0.000 0.994 94 V HN 0.683 nan 8.190 nan 0.000 0.431 95 T N 6.000 120.521 114.554 -0.055 0.000 2.749 95 T HA 0.290 4.641 4.350 0.001 0.000 0.295 95 T C 0.148 174.801 174.700 -0.079 0.000 0.936 95 T CA -0.609 61.450 62.100 -0.069 0.000 1.060 95 T CB 0.459 69.270 68.868 -0.094 0.000 0.904 95 T HN 0.348 nan 8.240 nan 0.000 0.500 96 K N 2.654 123.012 120.400 -0.069 0.000 2.326 96 K HA 0.344 4.665 4.320 0.001 0.000 0.275 96 K C -0.315 176.219 176.600 -0.109 0.000 1.018 96 K CA -0.433 55.813 56.287 -0.068 0.000 0.962 96 K CB 0.955 33.427 32.500 -0.046 0.000 0.953 96 K HN 0.314 nan 8.250 nan 0.000 0.475 97 V N 1.722 121.568 119.914 -0.114 0.000 2.398 97 V HA 0.311 4.432 4.120 0.001 0.000 0.286 97 V C 0.070 176.113 176.094 -0.085 0.000 1.026 97 V CA -0.484 61.723 62.300 -0.156 0.000 0.868 97 V CB 1.484 33.198 31.823 -0.181 0.000 0.982 97 V HN 0.769 nan 8.190 nan 0.000 0.443 98 S N 6.242 121.899 115.700 -0.073 0.000 2.385 98 S HA 0.614 5.084 4.470 0.001 0.000 0.191 98 S C -1.030 173.563 174.600 -0.013 0.000 1.196 98 S CA -0.338 57.842 58.200 -0.033 0.000 1.178 98 S CB -0.023 63.161 63.200 -0.027 0.000 1.258 98 S HN 0.547 nan 8.310 nan 0.000 0.430 99 I N 2.784 123.359 120.570 0.010 0.000 2.689 99 I HA 0.539 4.709 4.170 0.001 0.000 0.299 99 I C -0.341 175.811 176.117 0.059 0.000 1.059 99 I CA -0.616 60.712 61.300 0.046 0.000 1.055 99 I CB 2.349 40.409 38.000 0.101 0.000 1.243 99 I HN 0.482 nan 8.210 nan 0.000 0.425 100 Q N 3.865 123.704 119.800 0.065 0.000 2.337 100 Q HA 0.484 4.825 4.340 0.001 0.000 0.270 100 Q C -1.983 174.066 176.000 0.083 0.000 1.043 100 Q CA -0.619 55.228 55.803 0.072 0.000 0.794 100 Q CB 2.558 31.328 28.738 0.054 0.000 1.281 100 Q HN 0.652 nan 8.270 nan 0.000 0.446 101 D N 0.797 121.256 120.400 0.098 0.000 2.934 101 D HA 0.320 4.961 4.640 0.001 0.000 0.230 101 D C -0.501 175.852 176.300 0.088 0.000 1.204 101 D CA -0.323 53.734 54.000 0.095 0.000 0.873 101 D CB 2.174 43.045 40.800 0.119 0.000 1.645 101 D HN 0.399 nan 8.370 nan 0.000 0.502 102 S N 1.211 116.952 115.700 0.068 0.000 2.524 102 S HA -0.023 4.448 4.470 0.001 0.000 0.216 102 S C 1.477 176.112 174.600 0.058 0.000 0.987 102 S CA 0.107 58.343 58.200 0.060 0.000 0.909 102 S CB 0.191 63.416 63.200 0.043 0.000 0.781 102 S HN 0.478 nan 8.310 nan 0.000 0.521 103 Q N 1.165 121.000 119.800 0.059 0.000 2.008 103 Q HA 0.103 4.443 4.340 0.001 0.000 0.196 103 Q C 1.242 177.286 176.000 0.073 0.000 0.973 103 Q CA 0.503 56.335 55.803 0.048 0.000 0.826 103 Q CB -0.518 28.240 28.738 0.033 0.000 0.894 103 Q HN 0.643 nan 8.270 nan 0.000 0.439 104 I N -0.881 119.751 120.570 0.104 0.000 2.993 104 I HA 0.164 4.334 4.170 0.001 0.000 0.286 104 I C 0.286 176.472 176.117 0.114 0.000 1.215 104 I CA -0.001 61.379 61.300 0.133 0.000 1.393 104 I CB 0.612 38.698 38.000 0.143 0.000 1.371 104 I HN -0.110 nan 8.210 nan 0.000 0.602 105 S N 3.103 118.864 115.700 0.102 0.000 2.596 105 S HA 0.544 5.014 4.470 0.001 0.000 0.270 105 S C -0.103 174.502 174.600 0.008 0.000 1.155 105 S CA -0.922 57.331 58.200 0.088 0.000 0.827 105 S CB 1.585 64.856 63.200 0.117 0.000 1.130 105 S HN 0.705 nan 8.310 nan 0.000 0.467 106 L N 2.660 123.859 121.223 -0.040 0.000 2.700 106 L HA 0.442 4.782 4.340 0.001 0.000 0.234 106 L C -0.045 176.534 176.870 -0.486 0.000 1.156 106 L CA 0.032 54.717 54.840 -0.258 0.000 0.946 106 L CB -0.233 41.649 42.059 -0.295 0.000 1.216 106 L HN 0.533 nan 8.230 nan 0.000 0.493 107 H N -0.697 118.380 119.070 0.013 0.000 2.961 107 H HA 0.533 5.091 4.556 0.002 0.000 0.371 107 H C 0.281 175.624 175.328 0.026 0.000 1.190 107 H CA 0.026 56.083 56.048 0.015 0.000 1.138 107 H CB 2.001 31.775 29.762 0.019 0.000 1.816 107 H HN 0.078 nan 8.280 nan 0.000 0.551 108 G N 1.311 110.202 108.800 0.151 0.000 2.698 108 G HA2 -0.230 3.730 3.960 0.001 0.000 0.233 108 G HA3 -0.230 3.730 3.960 0.001 0.000 0.233 108 G C -1.880 173.076 174.900 0.092 0.000 1.352 108 G CA -0.218 44.944 45.100 0.103 0.000 0.879 108 G HN 0.476 nan 8.290 nan 0.000 0.567 109 P HA 0.020 nan 4.420 nan 0.000 0.218 109 P C 1.272 178.684 177.300 0.187 0.000 1.149 109 P CA 1.436 64.601 63.100 0.107 0.000 0.817 109 P CB -0.042 31.699 31.700 0.068 0.000 0.785 110 N N -1.349 117.452 118.700 0.169 0.000 2.314 110 N HA 0.025 4.765 4.740 0.001 0.000 0.200 110 N C 0.132 175.817 175.510 0.291 0.000 1.135 110 N CA 0.183 53.391 53.050 0.263 0.000 0.835 110 N CB -0.472 38.092 38.487 0.128 0.000 0.989 110 N HN -0.005 nan 8.380 nan 0.000 0.478 111 S N 0.736 116.522 115.700 0.143 0.000 2.549 111 S HA 0.097 4.567 4.470 0.001 0.000 0.286 111 S C 1.284 175.791 174.600 -0.155 0.000 1.314 111 S CA -0.469 57.727 58.200 -0.006 0.000 1.062 111 S CB 0.222 63.395 63.200 -0.046 0.000 0.865 111 S HN 0.354 nan 8.310 nan 0.000 0.498 112 I N 2.831 123.266 120.570 -0.225 0.000 3.956 112 I HA 0.380 4.550 4.170 0.001 0.000 0.333 112 I C -0.282 175.611 176.117 -0.373 0.000 1.302 112 I CA -0.624 60.446 61.300 -0.383 0.000 1.122 112 I CB 0.014 37.808 38.000 -0.343 0.000 1.013 112 I HN 0.365 nan 8.210 nan 0.000 0.405 113 I N 3.737 124.132 120.570 -0.291 0.000 2.741 113 I HA 0.103 4.274 4.170 0.001 0.000 0.288 113 I C 1.579 177.571 176.117 -0.208 0.000 1.192 113 I CA 1.241 62.398 61.300 -0.238 0.000 1.426 113 I CB -0.505 37.387 38.000 -0.181 0.000 1.367 113 I HN 0.611 nan 8.210 nan 0.000 0.563 114 G N 6.025 114.719 108.800 -0.177 0.000 2.159 114 G HA2 -0.260 3.700 3.960 0.001 0.000 0.256 114 G HA3 -0.260 3.700 3.960 0.001 0.000 0.256 114 G C 0.624 175.437 174.900 -0.144 0.000 0.977 114 G CA -0.061 44.960 45.100 -0.131 0.000 0.652 114 G HN 0.606 nan 8.290 nan 0.000 0.531 115 R N -0.653 119.714 120.500 -0.221 0.000 2.730 115 R HA 0.715 5.056 4.340 0.001 0.000 0.228 115 R C -0.528 175.675 176.300 -0.162 0.000 1.312 115 R CA -0.299 55.663 56.100 -0.229 0.000 1.093 115 R CB 0.576 30.630 30.300 -0.411 0.000 1.583 115 R HN 0.116 nan 8.270 nan 0.000 0.535 116 T N 1.598 116.083 114.554 -0.115 0.000 2.812 116 T HA 0.280 4.630 4.350 0.001 0.000 0.282 116 T C -0.966 173.690 174.700 -0.072 0.000 0.990 116 T CA -0.627 61.425 62.100 -0.080 0.000 0.960 116 T CB 1.223 70.061 68.868 -0.050 0.000 0.948 116 T HN 0.187 nan 8.240 nan 0.000 0.438 117 L N 5.491 126.660 121.223 -0.091 0.000 2.290 117 L HA 0.642 4.983 4.340 0.001 0.000 0.284 117 L C -0.887 175.895 176.870 -0.148 0.000 1.078 117 L CA 0.005 54.774 54.840 -0.119 0.000 0.815 117 L CB 0.516 42.528 42.059 -0.080 0.000 1.162 117 L HN 0.418 nan 8.230 nan 0.000 0.435 118 V N 5.699 125.510 119.914 -0.172 0.000 2.604 118 V HA 0.546 4.667 4.120 0.001 0.000 0.305 118 V C -0.387 175.617 176.094 -0.149 0.000 1.043 118 V CA -0.769 61.394 62.300 -0.229 0.000 0.888 118 V CB 1.965 33.513 31.823 -0.459 0.000 0.995 118 V HN 0.528 nan 8.190 nan 0.000 0.429 119 V N 3.993 123.838 119.914 -0.115 0.000 2.483 119 V HA 0.534 4.654 4.120 0.001 0.000 0.295 119 V C -0.248 175.789 176.094 -0.095 0.000 1.035 119 V CA -0.630 61.696 62.300 0.042 0.000 0.896 119 V CB 1.508 33.380 31.823 0.081 0.000 0.986 119 V HN 0.834 nan 8.190 nan 0.000 0.447 120 H N 2.018 121.172 119.070 0.140 0.000 2.676 120 H HA 0.527 5.083 4.556 0.001 0.000 0.352 120 H C 0.839 176.319 175.328 0.253 0.000 1.193 120 H CA -0.100 56.047 56.048 0.165 0.000 1.243 120 H CB 2.373 32.246 29.762 0.184 0.000 1.751 120 H HN 0.657 nan 8.280 nan 0.000 0.567 121 A N 0.927 123.946 122.820 0.332 0.000 1.975 121 A HA -0.019 4.301 4.320 0.001 0.000 0.215 121 A C 0.340 178.041 177.584 0.196 0.000 1.170 121 A CA 0.932 53.145 52.037 0.294 0.000 0.656 121 A CB 0.142 19.245 19.000 0.173 0.000 0.821 121 A HN 0.584 nan 8.150 nan 0.000 0.449 122 D N -1.335 119.145 120.400 0.133 0.000 2.467 122 D HA 0.479 5.119 4.640 0.001 0.000 0.245 122 D C -2.952 173.339 176.300 -0.016 0.000 1.038 122 D CA -1.820 52.180 54.000 -0.000 0.000 1.038 122 D CB 0.541 41.360 40.800 0.031 0.000 1.278 122 D HN -0.129 nan 8.370 nan 0.000 0.564 123 P HA 0.070 nan 4.420 nan 0.000 0.271 123 P C -0.382 176.947 177.300 0.047 0.000 1.216 123 P CA -0.165 62.926 63.100 -0.015 0.000 0.776 123 P CB 0.503 32.188 31.700 -0.026 0.000 0.881 124 D N 2.196 122.654 120.400 0.097 0.000 2.343 124 D HA -0.023 4.618 4.640 0.001 0.000 0.255 124 D C 0.482 176.867 176.300 0.142 0.000 1.187 124 D CA 0.001 54.104 54.000 0.172 0.000 0.875 124 D CB 0.455 41.438 40.800 0.304 0.000 1.136 124 D HN 0.333 nan 8.370 nan 0.000 0.469 125 D N 3.209 123.685 120.400 0.127 0.000 2.336 125 D HA -0.082 4.558 4.640 0.001 0.000 0.229 125 D C 1.066 177.430 176.300 0.107 0.000 1.061 125 D CA -0.224 53.831 54.000 0.092 0.000 0.875 125 D CB -0.222 40.613 40.800 0.059 0.000 0.904 125 D HN 0.300 nan 8.370 nan 0.000 0.525 126 L N -0.843 120.482 121.223 0.171 0.000 4.232 126 L HA -0.120 4.221 4.340 0.001 0.000 0.415 126 L C 1.416 178.312 176.870 0.044 0.000 1.168 126 L CA 0.678 55.569 54.840 0.085 0.000 0.966 126 L CB -2.298 39.781 42.059 0.034 0.000 2.052 126 L HN 0.470 nan 8.230 nan 0.000 0.887 127 G N -1.201 107.697 108.800 0.164 0.000 2.147 127 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 127 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 127 G C 0.544 175.470 174.900 0.043 0.000 1.005 127 G CA 0.280 45.453 45.100 0.121 0.000 0.713 127 G HN 0.478 nan 8.290 nan 0.000 0.515 128 L N 0.070 121.317 121.223 0.040 0.000 2.872 128 L HA 0.387 4.727 4.340 0.001 0.000 0.245 128 L C 2.118 178.999 176.870 0.018 0.000 1.211 128 L CA 0.486 55.337 54.840 0.019 0.000 1.013 128 L CB 0.345 42.412 42.059 0.014 0.000 1.326 128 L HN 0.241 nan 8.230 nan 0.000 0.525 129 G N -0.722 108.091 108.800 0.022 0.000 2.939 129 G HA2 0.193 4.153 3.960 0.001 0.000 0.210 129 G HA3 0.193 4.153 3.960 0.001 0.000 0.210 129 G C 1.281 176.186 174.900 0.008 0.000 1.160 129 G CA 0.449 45.558 45.100 0.015 0.000 0.770 129 G HN 0.450 nan 8.290 nan 0.000 0.543 130 G N 0.298 109.103 108.800 0.007 0.000 2.249 130 G HA2 -0.241 3.719 3.960 0.001 0.000 0.273 130 G HA3 -0.241 3.719 3.960 0.001 0.000 0.273 130 G C 0.054 174.954 174.900 0.001 0.000 1.036 130 G CA 0.683 45.785 45.100 0.002 0.000 0.824 130 G HN 1.070 nan 8.290 nan 0.000 0.504 131 N N -2.432 116.268 118.700 0.000 0.000 2.902 131 N HA 0.589 5.330 4.740 0.001 0.000 0.268 131 N C 0.483 175.989 175.510 -0.006 0.000 1.450 131 N CA -0.535 52.513 53.050 -0.003 0.000 0.819 131 N CB 0.536 39.022 38.487 -0.002 0.000 1.540 131 N HN -0.127 nan 8.380 nan 0.000 0.545 132 E N -0.466 119.729 120.200 -0.008 0.000 2.106 132 E HA 0.005 4.356 4.350 0.001 0.000 0.192 132 E C 1.321 177.908 176.600 -0.023 0.000 0.984 132 E CA 0.767 57.159 56.400 -0.013 0.000 0.806 132 E CB -0.281 29.412 29.700 -0.011 0.000 0.750 132 E HN 0.560 nan 8.360 nan 0.000 0.458 133 L N 0.159 121.368 121.223 -0.024 0.000 2.046 133 L HA -0.128 4.213 4.340 0.001 0.000 0.208 133 L C 2.390 179.225 176.870 -0.057 0.000 1.077 133 L CA 1.995 56.810 54.840 -0.041 0.000 0.747 133 L CB -1.223 40.819 42.059 -0.028 0.000 0.896 133 L HN 0.142 nan 8.230 nan 0.000 0.432 134 S N -1.005 114.680 115.700 -0.025 0.000 2.382 134 S HA -0.161 4.309 4.470 0.001 0.000 0.228 134 S C 1.827 176.444 174.600 0.028 0.000 1.027 134 S CA 1.047 59.248 58.200 0.001 0.000 0.991 134 S CB -0.168 63.045 63.200 0.022 0.000 0.823 134 S HN 0.363 nan 8.310 nan 0.000 0.469 135 K N 1.059 121.464 120.400 0.008 0.000 2.525 135 K HA 0.090 4.410 4.320 0.001 0.000 0.192 135 K C 1.872 178.484 176.600 0.020 0.000 1.029 135 K CA 1.150 57.449 56.287 0.019 0.000 1.029 135 K CB -0.590 31.908 32.500 -0.003 0.000 0.814 135 K HN 0.763 nan 8.250 nan 0.000 0.503 136 T N -3.517 111.004 114.554 -0.056 0.000 3.098 136 T HA -0.018 4.333 4.350 0.001 0.000 0.246 136 T C 1.831 176.285 174.700 -0.410 0.000 0.983 136 T CA 0.745 62.774 62.100 -0.118 0.000 1.094 136 T CB -0.071 68.729 68.868 -0.113 0.000 1.035 136 T HN 0.121 nan 8.240 nan 0.000 0.456 137 T N -1.939 112.348 114.554 -0.445 0.000 2.975 137 T HA 0.477 4.827 4.350 0.001 0.000 0.257 137 T C 1.854 176.164 174.700 -0.649 0.000 1.003 137 T CA 0.838 62.610 62.100 -0.547 0.000 0.932 137 T CB -0.106 68.626 68.868 -0.226 0.000 1.087 137 T HN 1.184 nan 8.240 nan 0.000 0.512 138 G N 2.181 110.631 108.800 -0.583 0.000 2.179 138 G HA2 -0.372 3.588 3.960 0.001 0.000 0.257 138 G HA3 -0.372 3.588 3.960 0.001 0.000 0.257 138 G C 0.372 175.236 174.900 -0.060 0.000 1.010 138 G CA 0.407 45.392 45.100 -0.192 0.000 0.736 138 G HN 0.843 nan 8.290 nan 0.000 0.513 139 N N -2.132 116.517 118.700 -0.085 0.000 2.708 139 N HA -0.211 4.529 4.740 0.001 0.000 0.249 139 N C 1.578 177.083 175.510 -0.008 0.000 1.097 139 N CA 1.692 54.725 53.050 -0.029 0.000 0.710 139 N CB -1.003 37.482 38.487 -0.004 0.000 1.032 139 N HN 1.479 nan 8.380 nan 0.000 0.551 140 A N -0.334 122.462 122.820 -0.040 0.000 2.206 140 A HA 0.447 4.767 4.320 0.001 0.000 0.211 140 A C 1.735 179.376 177.584 0.095 0.000 1.158 140 A CA 1.485 53.512 52.037 -0.015 0.000 0.761 140 A CB -0.482 18.399 19.000 -0.198 0.000 0.801 140 A HN 1.147 nan 8.150 nan 0.000 0.473 141 G N -1.421 107.441 108.800 0.104 0.000 2.562 141 G HA2 0.138 4.098 3.960 0.001 0.000 0.250 141 G HA3 0.138 4.098 3.960 0.001 0.000 0.250 141 G C 0.598 175.659 174.900 0.269 0.000 1.269 141 G CA -0.168 45.023 45.100 0.151 0.000 0.919 141 G HN 1.517 nan 8.290 nan 0.000 0.574 142 G N -0.268 108.651 108.800 0.198 0.000 2.544 142 G HA2 0.489 4.449 3.960 0.001 0.000 0.242 142 G HA3 0.489 4.449 3.960 0.001 0.000 0.242 142 G C 0.339 175.324 174.900 0.141 0.000 1.247 142 G CA 0.034 45.231 45.100 0.161 0.000 0.840 142 G HN 0.743 nan 8.290 nan 0.000 0.578 143 R N 1.417 121.925 120.500 0.013 0.000 2.196 143 R HA 0.208 4.548 4.340 0.001 0.000 0.340 143 R C 1.145 177.380 176.300 -0.108 0.000 1.043 143 R CA -0.326 55.661 56.100 -0.189 0.000 0.883 143 R CB 0.904 31.062 30.300 -0.237 0.000 1.078 143 R HN 0.689 nan 8.270 nan 0.000 0.462 144 I N -1.384 119.130 120.570 -0.094 0.000 3.427 144 I HA 0.364 4.534 4.170 0.001 0.000 0.288 144 I C 0.426 176.504 176.117 -0.065 0.000 1.249 144 I CA 0.100 61.372 61.300 -0.047 0.000 1.421 144 I CB 0.510 38.504 38.000 -0.010 0.000 1.086 144 I HN 0.418 nan 8.210 nan 0.000 0.448 145 A N 0.610 123.374 122.820 -0.094 0.000 2.608 145 A HA 0.740 5.060 4.320 0.001 0.000 0.292 145 A C -0.901 176.620 177.584 -0.105 0.000 1.066 145 A CA -0.097 51.892 52.037 -0.081 0.000 0.676 145 A CB 1.034 20.000 19.000 -0.058 0.000 1.277 145 A HN 0.638 nan 8.150 nan 0.000 0.413 146 c N -1.140 117.408 118.600 -0.087 0.000 3.275 146 c HA 1.020 5.590 4.570 0.001 0.000 0.340 146 c C -0.032 174.017 174.090 -0.069 0.000 1.366 146 c CA -0.047 56.223 56.329 -0.099 0.000 1.227 146 c CB 1.160 43.584 42.510 -0.144 0.000 1.512 146 c HN 2.594 nan 8.230 nan 0.000 0.461 147 G N -0.006 108.756 108.800 -0.065 0.000 2.673 147 G HA2 0.638 4.599 3.960 0.001 0.000 0.292 147 G HA3 0.638 4.599 3.960 0.001 0.000 0.292 147 G C -1.511 173.356 174.900 -0.055 0.000 1.450 147 G CA -0.479 44.591 45.100 -0.050 0.000 0.837 147 G HN 1.403 nan 8.290 nan 0.000 0.505 148 V N 1.429 121.312 119.914 -0.051 0.000 2.614 148 V HA 0.258 4.379 4.120 0.001 0.000 0.291 148 V C 0.612 176.662 176.094 -0.074 0.000 1.049 148 V CA -0.227 62.035 62.300 -0.064 0.000 1.038 148 V CB 1.151 32.943 31.823 -0.051 0.000 0.980 148 V HN 0.530 nan 8.190 nan 0.000 0.481 149 I N 4.424 124.920 120.570 -0.124 0.000 2.379 149 I HA 0.459 4.629 4.170 0.001 0.000 0.290 149 I C 0.931 176.965 176.117 -0.139 0.000 1.063 149 I CA 0.550 61.749 61.300 -0.168 0.000 1.351 149 I CB 0.637 38.415 38.000 -0.370 0.000 1.410 149 I HN 0.753 nan 8.210 nan 0.000 0.505 150 G N 6.290 115.044 108.800 -0.077 0.000 2.498 150 G HA2 0.660 4.620 3.960 0.001 0.000 0.312 150 G HA3 0.660 4.620 3.960 0.001 0.000 0.312 150 G C -0.662 174.224 174.900 -0.024 0.000 1.230 150 G CA -0.884 44.185 45.100 -0.052 0.000 0.968 150 G HN 0.410 nan 8.290 nan 0.000 0.481 151 L N 0.778 121.987 121.223 -0.023 0.000 2.490 151 L HA 0.407 4.748 4.340 0.001 0.000 0.274 151 L C 0.946 177.840 176.870 0.040 0.000 1.201 151 L CA -0.013 54.827 54.840 0.000 0.000 0.869 151 L CB 0.730 42.783 42.059 -0.009 0.000 1.123 151 L HN 0.616 nan 8.230 nan 0.000 0.484 152 A N 3.801 126.666 122.820 0.075 0.000 2.350 152 A HA 0.488 4.808 4.320 0.001 0.000 0.318 152 A C -0.524 177.112 177.584 0.086 0.000 1.132 152 A CA -0.840 51.264 52.037 0.111 0.000 0.811 152 A CB 1.036 20.161 19.000 0.208 0.000 1.313 152 A HN 0.674 nan 8.150 nan 0.000 0.454 153 K N 1.340 121.790 120.400 0.083 0.000 2.472 153 K HA 0.358 4.678 4.320 0.001 0.000 0.280 153 K C 0.419 177.043 176.600 0.041 0.000 1.028 153 K CA 0.854 57.173 56.287 0.052 0.000 1.045 153 K CB -0.508 32.018 32.500 0.044 0.000 0.902 153 K HN 1.302 nan 8.250 nan 0.000 0.478 154 I N 0.000 120.589 120.570 0.032 0.000 2.984 154 I HA 0.000 4.170 4.170 0.001 0.000 0.288 154 I CA 0.000 61.316 61.300 0.026 0.000 1.566 154 I CB 0.000 38.005 38.000 0.008 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494