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 3cni_1_A DATA FIRST_RESID 47 DATA SEQUENCE QKVAIVREDT GTIAELAEKA LGNXVDIVYA GSDLKEAEEA VKKEKAPAII DATA SEQUENCE VIPKGFSQSL ESGEKARLEI VWYLRGTGLS EAVSTGTISS LIESLKVQLA DATA SEQUENCE SFLLNDPKKA QLLFDPLEIV QHTYLRGSLF KNHSPEAIXN VFYSQ 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 47 Q HA 0.000 nan 4.340 nan 0.000 0.214 47 Q C 0.000 176.019 176.000 0.032 0.000 1.003 47 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 47 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 48 K N 0.928 121.348 120.400 0.034 0.000 2.234 48 K HA 0.721 5.047 4.320 0.010 0.000 0.277 48 K C -0.707 175.901 176.600 0.013 0.000 1.038 48 K CA -0.261 56.037 56.287 0.018 0.000 0.888 48 K CB 1.446 33.955 32.500 0.015 0.000 1.091 48 K HN 0.281 nan 8.250 nan 0.000 0.467 49 V N 1.788 121.701 119.914 -0.001 0.000 2.808 49 V HA 0.627 4.753 4.120 0.010 0.000 0.308 49 V C -0.838 175.253 176.094 -0.005 0.000 1.099 49 V CA -1.283 61.007 62.300 -0.016 0.000 0.920 49 V CB 2.034 33.838 31.823 -0.031 0.000 1.014 49 V HN 0.829 nan 8.190 nan 0.000 0.425 50 A N 5.156 127.979 122.820 0.006 0.000 2.301 50 A HA 0.855 5.181 4.320 0.010 0.000 0.298 50 A C -0.580 177.030 177.584 0.042 0.000 1.185 50 A CA -0.310 51.770 52.037 0.072 0.000 0.830 50 A CB 0.199 19.270 19.000 0.118 0.000 1.112 50 A HN 0.755 nan 8.150 nan 0.000 0.508 51 I N 2.727 123.304 120.570 0.013 0.000 2.339 51 I HA 0.330 4.506 4.170 0.010 0.000 0.290 51 I C -0.645 175.455 176.117 -0.029 0.000 0.994 51 I CA -0.605 60.672 61.300 -0.038 0.000 1.191 51 I CB 1.840 39.783 38.000 -0.094 0.000 1.343 51 I HN 0.258 nan 8.210 nan 0.000 0.458 52 V N 7.123 127.045 119.914 0.014 0.000 2.313 52 V HA 0.391 4.517 4.120 0.010 0.000 0.278 52 V C 0.015 176.091 176.094 -0.031 0.000 1.017 52 V CA -0.582 61.750 62.300 0.053 0.000 0.823 52 V CB 1.370 33.260 31.823 0.111 0.000 1.010 52 V HN 0.657 nan 8.190 nan 0.000 0.443 53 R N 3.344 123.804 120.500 -0.067 0.000 2.310 53 R HA 0.440 4.786 4.340 0.010 0.000 0.324 53 R C 0.431 176.694 176.300 -0.062 0.000 0.955 53 R CA -0.304 55.736 56.100 -0.102 0.000 0.830 53 R CB 1.208 31.424 30.300 -0.140 0.000 1.154 53 R HN 0.756 nan 8.270 nan 0.000 0.458 54 E N 1.856 122.026 120.200 -0.049 0.000 2.389 54 E HA -0.026 4.331 4.350 0.010 0.000 0.199 54 E C -0.576 176.014 176.600 -0.016 0.000 0.978 54 E CA 0.128 56.517 56.400 -0.018 0.000 0.912 54 E CB 0.453 30.155 29.700 0.003 0.000 0.907 54 E HN 0.580 nan 8.360 nan 0.000 0.494 55 D N 0.518 120.899 120.400 -0.032 0.000 2.308 55 D HA 0.004 4.650 4.640 0.010 0.000 0.251 55 D C 0.843 177.127 176.300 -0.027 0.000 1.127 55 D CA 0.189 54.184 54.000 -0.010 0.000 0.876 55 D CB 1.088 41.894 40.800 0.009 0.000 1.176 55 D HN -0.032 nan 8.370 nan 0.000 0.446 56 T N 0.364 114.914 114.554 -0.007 0.000 3.086 56 T HA 0.287 4.643 4.350 0.010 0.000 0.250 56 T C 1.016 175.709 174.700 -0.011 0.000 1.074 56 T CA -0.490 61.601 62.100 -0.015 0.000 0.988 56 T CB 0.153 69.017 68.868 -0.007 0.000 0.988 56 T HN 0.280 nan 8.240 nan 0.000 0.530 57 G N 0.604 109.405 108.800 0.002 0.000 2.539 57 G HA2 0.385 4.351 3.960 0.010 0.000 0.258 57 G HA3 0.385 4.351 3.960 0.010 0.000 0.258 57 G C 0.816 175.701 174.900 -0.025 0.000 1.202 57 G CA -0.270 44.833 45.100 0.005 0.000 0.851 57 G HN 0.171 nan 8.290 nan 0.000 0.556 58 T N 1.528 116.059 114.554 -0.039 0.000 2.684 58 T HA -0.201 4.155 4.350 0.010 0.000 0.267 58 T C 2.391 177.010 174.700 -0.135 0.000 1.036 58 T CA 1.437 63.493 62.100 -0.073 0.000 1.148 58 T CB -0.191 68.646 68.868 -0.052 0.000 0.863 58 T HN 0.313 nan 8.240 nan 0.000 0.436 59 I N 1.293 121.733 120.570 -0.216 0.000 2.315 59 I HA -0.006 4.170 4.170 0.010 0.000 0.248 59 I C 2.472 178.570 176.117 -0.031 0.000 1.117 59 I CA 0.836 61.955 61.300 -0.301 0.000 1.404 59 I CB -0.676 36.914 38.000 -0.682 0.000 1.071 59 I HN 0.179 nan 8.210 nan 0.000 0.419 60 A N 0.134 122.980 122.820 0.043 0.000 1.873 60 A HA -0.298 4.028 4.320 0.010 0.000 0.218 60 A C 2.203 179.677 177.584 -0.183 0.000 1.193 60 A CA 2.222 54.169 52.037 -0.150 0.000 0.629 60 A CB -0.984 17.936 19.000 -0.134 0.000 0.826 60 A HN 0.577 nan 8.150 nan 0.000 0.447 61 E N -0.688 119.441 120.200 -0.119 0.000 2.171 61 E HA -0.194 4.163 4.350 0.010 0.000 0.197 61 E C 1.871 178.410 176.600 -0.102 0.000 0.997 61 E CA 1.022 57.358 56.400 -0.107 0.000 0.810 61 E CB -0.233 29.419 29.700 -0.079 0.000 0.738 61 E HN 0.485 nan 8.360 nan 0.000 0.467 62 L N 0.421 121.586 121.223 -0.096 0.000 2.179 62 L HA -0.002 4.344 4.340 0.010 0.000 0.208 62 L C 2.213 179.044 176.870 -0.064 0.000 1.096 62 L CA 1.467 56.261 54.840 -0.076 0.000 0.779 62 L CB -0.910 41.096 42.059 -0.089 0.000 0.922 62 L HN 0.035 nan 8.230 nan 0.000 0.443 63 A N -0.271 122.502 122.820 -0.078 0.000 1.873 63 A HA -0.252 4.074 4.320 0.010 0.000 0.215 63 A C 2.226 179.743 177.584 -0.112 0.000 1.186 63 A CA 1.624 53.613 52.037 -0.079 0.000 0.616 63 A CB -0.553 18.350 19.000 -0.162 0.000 0.823 63 A HN 0.549 nan 8.150 nan 0.000 0.442 64 E N 0.088 120.198 120.200 -0.151 0.000 2.058 64 E HA -0.249 4.107 4.350 0.010 0.000 0.194 64 E C 1.972 178.516 176.600 -0.093 0.000 0.997 64 E CA 1.611 57.931 56.400 -0.134 0.000 0.801 64 E CB -0.134 29.480 29.700 -0.144 0.000 0.746 64 E HN 0.617 nan 8.360 nan 0.000 0.450 65 K N 0.046 120.398 120.400 -0.080 0.000 2.026 65 K HA -0.151 4.176 4.320 0.010 0.000 0.208 65 K C 2.220 178.794 176.600 -0.044 0.000 1.048 65 K CA 1.156 57.408 56.287 -0.059 0.000 0.929 65 K CB -0.204 32.266 32.500 -0.051 0.000 0.713 65 K HN 0.153 nan 8.250 nan 0.000 0.439 66 A N 1.472 124.270 122.820 -0.038 0.000 1.877 66 A HA -0.152 4.174 4.320 0.010 0.000 0.216 66 A C 2.165 179.736 177.584 -0.022 0.000 1.186 66 A CA 1.339 53.362 52.037 -0.022 0.000 0.620 66 A CB -0.699 18.295 19.000 -0.010 0.000 0.822 66 A HN 0.165 nan 8.150 nan 0.000 0.443 67 L N -0.767 120.436 121.223 -0.033 0.000 2.046 67 L HA -0.124 4.222 4.340 0.010 0.000 0.208 67 L C 2.716 179.567 176.870 -0.032 0.000 1.077 67 L CA 1.143 55.964 54.840 -0.032 0.000 0.747 67 L CB -0.552 41.477 42.059 -0.049 0.000 0.896 67 L HN 0.499 nan 8.230 nan 0.000 0.432 68 G N -1.118 107.658 108.800 -0.042 0.000 2.572 68 G HA2 -0.098 3.868 3.960 0.010 0.000 0.216 68 G HA3 -0.098 3.868 3.960 0.010 0.000 0.216 68 G C 0.608 175.491 174.900 -0.029 0.000 1.133 68 G CA -0.041 45.034 45.100 -0.042 0.000 0.791 68 G HN 0.371 nan 8.290 nan 0.000 0.538 72 D N 1.366 121.766 120.400 0.001 0.000 2.485 72 D HA 0.446 5.092 4.640 0.010 0.000 0.221 72 D C 0.273 176.569 176.300 -0.006 0.000 1.112 72 D CA -0.422 53.577 54.000 -0.002 0.000 0.911 72 D CB 0.059 40.862 40.800 0.004 0.000 1.019 72 D HN 0.696 nan 8.370 nan 0.000 0.516 73 I N 3.231 123.793 120.570 -0.014 0.000 2.821 73 I HA -0.130 4.046 4.170 0.010 0.000 0.294 73 I C 1.356 177.471 176.117 -0.003 0.000 1.210 73 I CA 0.029 61.317 61.300 -0.019 0.000 1.430 73 I CB 1.009 38.985 38.000 -0.041 0.000 1.356 73 I HN 0.233 nan 8.210 nan 0.000 0.563 74 V N 6.960 126.883 119.914 0.016 0.000 3.455 74 V HA 0.085 4.211 4.120 0.010 0.000 0.250 74 V C -0.296 175.867 176.094 0.115 0.000 1.230 74 V CA 0.306 62.629 62.300 0.038 0.000 1.105 74 V CB 0.294 32.128 31.823 0.018 0.000 0.850 74 V HN 0.728 nan 8.190 nan 0.000 0.461 75 Y N -0.481 119.788 120.300 -0.051 0.000 2.521 75 Y HA 0.691 5.246 4.550 0.009 0.000 0.332 75 Y C -1.104 174.766 175.900 -0.049 0.000 1.121 75 Y CA -0.618 57.453 58.100 -0.049 0.000 1.037 75 Y CB 1.433 39.860 38.460 -0.054 0.000 1.330 75 Y HN -0.118 nan 8.280 nan 0.000 0.452 76 A N 3.769 126.098 122.820 -0.817 0.000 2.411 76 A HA 0.911 5.237 4.320 0.010 0.000 0.285 76 A C -0.338 176.723 177.584 -0.873 0.000 1.129 76 A CA 0.117 51.766 52.037 -0.648 0.000 0.736 76 A CB 0.719 19.527 19.000 -0.320 0.000 1.186 76 A HN 1.891 nan 8.150 nan 0.000 0.445 77 G N 0.061 108.404 108.800 -0.761 0.000 2.360 77 G HA2 0.485 4.451 3.960 0.010 0.000 0.276 77 G HA3 0.485 4.451 3.960 0.010 0.000 0.276 77 G C 0.360 175.189 174.900 -0.119 0.000 1.256 77 G CA 0.468 45.313 45.100 -0.426 0.000 0.890 77 G HN 1.542 nan 8.290 nan 0.000 0.486 78 S N -1.210 114.509 115.700 0.031 0.000 2.559 78 S HA 0.326 4.803 4.470 0.010 0.000 0.226 78 S C -0.169 174.497 174.600 0.111 0.000 1.000 78 S CA 0.626 58.861 58.200 0.057 0.000 0.948 78 S CB 0.648 63.859 63.200 0.019 0.000 0.870 78 S HN 0.488 nan 8.310 nan 0.000 0.497 79 D N 1.486 122.013 120.400 0.211 0.000 2.392 79 D HA 0.324 4.970 4.640 0.010 0.000 0.228 79 D C 0.541 176.870 176.300 0.049 0.000 1.074 79 D CA -0.584 53.486 54.000 0.116 0.000 0.838 79 D CB 1.544 42.394 40.800 0.083 0.000 1.067 79 D HN 0.129 nan 8.370 nan 0.000 0.511 80 L N 4.003 125.240 121.223 0.023 0.000 2.217 80 L HA -0.034 4.312 4.340 0.010 0.000 0.211 80 L C 2.086 178.919 176.870 -0.062 0.000 1.107 80 L CA 1.244 56.085 54.840 0.002 0.000 0.783 80 L CB -0.080 41.997 42.059 0.030 0.000 0.919 80 L HN 0.162 nan 8.230 nan 0.000 0.442 81 K N -0.644 119.713 120.400 -0.072 0.000 2.103 81 K HA -0.111 4.215 4.320 0.010 0.000 0.204 81 K C 2.065 178.563 176.600 -0.170 0.000 1.052 81 K CA 1.277 57.513 56.287 -0.085 0.000 0.945 81 K CB -0.042 32.425 32.500 -0.056 0.000 0.722 81 K HN 0.606 nan 8.250 nan 0.000 0.443 82 E N -0.160 119.884 120.200 -0.259 0.000 2.216 82 E HA 0.087 4.443 4.350 0.010 0.000 0.192 82 E C 1.696 177.858 176.600 -0.730 0.000 0.988 82 E CA 1.081 57.230 56.400 -0.419 0.000 0.834 82 E CB -0.120 29.346 29.700 -0.390 0.000 0.772 82 E HN 0.369 nan 8.360 nan 0.000 0.479 83 A N 0.647 123.000 122.820 -0.778 0.000 1.930 83 A HA -0.116 4.210 4.320 0.010 0.000 0.215 83 A C 2.115 179.505 177.584 -0.324 0.000 1.176 83 A CA 1.346 52.999 52.037 -0.640 0.000 0.632 83 A CB -0.569 18.333 19.000 -0.163 0.000 0.819 83 A HN 0.394 nan 8.150 nan 0.000 0.445 84 E N 0.076 120.131 120.200 -0.241 0.000 2.160 84 E HA -0.180 4.176 4.350 0.010 0.000 0.195 84 E C 1.812 178.252 176.600 -0.267 0.000 0.991 84 E CA 1.542 57.810 56.400 -0.219 0.000 0.810 84 E CB -0.008 29.646 29.700 -0.077 0.000 0.742 84 E HN 0.535 nan 8.360 nan 0.000 0.466 85 E N -0.596 119.459 120.200 -0.241 0.000 2.122 85 E HA 0.033 4.390 4.350 0.010 0.000 0.190 85 E C 1.921 178.407 176.600 -0.190 0.000 0.977 85 E CA 0.652 56.934 56.400 -0.196 0.000 0.820 85 E CB -0.209 29.392 29.700 -0.164 0.000 0.770 85 E HN 0.567 nan 8.360 nan 0.000 0.462 86 A N 0.545 123.237 122.820 -0.214 0.000 1.972 86 A HA -0.095 4.231 4.320 0.010 0.000 0.219 86 A C 2.477 179.968 177.584 -0.155 0.000 1.169 86 A CA 1.378 53.327 52.037 -0.145 0.000 0.635 86 A CB -0.570 18.375 19.000 -0.091 0.000 0.810 86 A HN 0.315 nan 8.150 nan 0.000 0.446 87 V N -0.020 119.750 119.914 -0.241 0.000 2.407 87 V HA -0.184 3.942 4.120 0.010 0.000 0.245 87 V C 2.392 178.303 176.094 -0.305 0.000 1.041 87 V CA 2.086 64.199 62.300 -0.311 0.000 1.040 87 V CB -0.440 31.054 31.823 -0.548 0.000 0.671 87 V HN 0.523 nan 8.190 nan 0.000 0.455 88 K N 0.023 120.234 120.400 -0.315 0.000 2.148 88 K HA -0.194 4.132 4.320 0.010 0.000 0.204 88 K C 2.161 178.688 176.600 -0.123 0.000 1.050 88 K CA 1.246 57.406 56.287 -0.211 0.000 0.942 88 K CB -0.091 32.298 32.500 -0.186 0.000 0.724 88 K HN 0.277 nan 8.250 nan 0.000 0.446 89 K N 1.602 121.932 120.400 -0.117 0.000 2.062 89 K HA -0.153 4.173 4.320 0.010 0.000 0.205 89 K C 1.763 178.327 176.600 -0.059 0.000 1.051 89 K CA 1.378 57.619 56.287 -0.076 0.000 0.941 89 K CB 0.155 32.611 32.500 -0.073 0.000 0.719 89 K HN -0.113 nan 8.250 nan 0.000 0.440 90 E N 0.417 120.575 120.200 -0.069 0.000 2.474 90 E HA 0.029 4.386 4.350 0.010 0.000 0.194 90 E C -0.557 176.023 176.600 -0.034 0.000 1.041 90 E CA 0.140 56.513 56.400 -0.045 0.000 0.874 90 E CB 0.292 29.963 29.700 -0.048 0.000 0.914 90 E HN 0.085 nan 8.360 nan 0.000 0.498 91 K N -0.442 119.931 120.400 -0.045 0.000 3.078 91 K HA -0.228 4.099 4.320 0.010 0.000 0.261 91 K C -0.256 176.343 176.600 -0.002 0.000 0.947 91 K CA 0.890 57.165 56.287 -0.021 0.000 0.702 91 K CB -2.754 29.750 32.500 0.006 0.000 1.318 91 K HN 0.259 nan 8.250 nan 0.000 0.473 92 A N 1.114 123.914 122.820 -0.034 0.000 2.386 92 A HA 0.372 4.698 4.320 0.010 0.000 0.248 92 A C -0.492 177.123 177.584 0.052 0.000 1.082 92 A CA -0.861 51.175 52.037 -0.001 0.000 0.789 92 A CB 0.371 19.351 19.000 -0.033 0.000 1.025 92 A HN 0.071 nan 8.150 nan 0.000 0.490 93 P HA 0.185 nan 4.420 nan 0.000 0.230 93 P C 0.136 177.632 177.300 0.327 0.000 1.168 93 P CA 1.448 64.715 63.100 0.277 0.000 0.793 93 P CB 0.295 32.187 31.700 0.319 0.000 0.851 94 A N -0.426 122.470 122.820 0.126 0.000 2.574 94 A HA 0.676 5.002 4.320 0.010 0.000 0.297 94 A C -1.209 176.359 177.584 -0.027 0.000 1.062 94 A CA -0.648 51.379 52.037 -0.017 0.000 0.686 94 A CB 0.873 19.611 19.000 -0.436 0.000 1.285 94 A HN -0.077 nan 8.150 nan 0.000 0.403 95 I N 1.884 122.462 120.570 0.015 0.000 2.378 95 I HA 0.400 4.576 4.170 0.010 0.000 0.291 95 I C -0.720 175.363 176.117 -0.058 0.000 0.992 95 I CA -0.390 60.916 61.300 0.010 0.000 1.154 95 I CB 1.664 39.724 38.000 0.101 0.000 1.315 95 I HN 0.478 nan 8.210 nan 0.000 0.448 96 I N 6.684 127.215 120.570 -0.066 0.000 2.321 96 I HA 0.291 4.467 4.170 0.010 0.000 0.291 96 I C -0.455 175.639 176.117 -0.037 0.000 0.998 96 I CA -0.672 60.584 61.300 -0.075 0.000 1.227 96 I CB 1.505 39.449 38.000 -0.093 0.000 1.368 96 I HN 0.214 nan 8.210 nan 0.000 0.466 97 V N 7.817 127.722 119.914 -0.016 0.000 2.370 97 V HA 0.372 4.498 4.120 0.010 0.000 0.283 97 V C 0.123 176.189 176.094 -0.046 0.000 1.023 97 V CA -0.503 61.791 62.300 -0.010 0.000 0.857 97 V CB 1.612 33.458 31.823 0.037 0.000 0.985 97 V HN 0.471 nan 8.190 nan 0.000 0.443 98 I N 8.173 128.671 120.570 -0.120 0.000 2.276 98 I HA 0.299 4.475 4.170 0.010 0.000 0.290 98 I C -2.151 173.896 176.117 -0.116 0.000 1.109 98 I CA -1.644 59.507 61.300 -0.247 0.000 1.229 98 I CB 1.043 38.745 38.000 -0.496 0.000 1.452 98 I HN 0.442 nan 8.210 nan 0.000 0.497 99 P HA 0.076 nan 4.420 nan 0.000 0.276 99 P C -0.489 176.855 177.300 0.073 0.000 1.244 99 P CA -0.780 62.348 63.100 0.046 0.000 0.801 99 P CB 0.715 32.465 31.700 0.083 0.000 1.006 100 K N 1.041 121.474 120.400 0.055 0.000 2.504 100 K HA 0.115 4.441 4.320 0.010 0.000 0.278 100 K C 0.991 177.645 176.600 0.090 0.000 1.025 100 K CA 1.285 57.609 56.287 0.062 0.000 1.093 100 K CB -0.971 31.554 32.500 0.041 0.000 0.873 100 K HN 0.827 nan 8.250 nan 0.000 0.483 101 G N 3.973 112.835 108.800 0.104 0.000 2.195 101 G HA2 -0.291 3.675 3.960 0.010 0.000 0.224 101 G HA3 -0.291 3.675 3.960 0.010 0.000 0.224 101 G C 0.412 175.395 174.900 0.139 0.000 0.990 101 G CA 0.178 45.338 45.100 0.100 0.000 0.639 101 G HN 0.702 nan 8.290 nan 0.000 0.514 102 F N 2.300 122.256 119.950 0.009 0.000 2.075 102 F HA 0.059 4.590 4.527 0.007 0.000 0.297 102 F C 2.594 178.397 175.800 0.005 0.000 1.113 102 F CA 2.637 60.640 58.000 0.006 0.000 1.218 102 F CB -0.174 38.821 39.000 -0.008 0.000 0.984 102 F HN 0.158 nan 8.300 nan 0.000 0.472 103 S N -0.158 115.698 115.700 0.261 0.000 2.356 103 S HA -0.267 4.209 4.470 0.010 0.000 0.223 103 S C 1.963 176.600 174.600 0.061 0.000 1.032 103 S CA 1.414 59.692 58.200 0.129 0.000 1.005 103 S CB -0.502 62.769 63.200 0.118 0.000 0.867 103 S HN 0.551 nan 8.310 nan 0.000 0.449 104 Q N 0.847 120.685 119.800 0.064 0.000 2.124 104 Q HA -0.104 4.242 4.340 0.010 0.000 0.202 104 Q C 2.112 178.126 176.000 0.023 0.000 0.977 104 Q CA 1.481 57.314 55.803 0.050 0.000 0.850 104 Q CB -0.136 28.631 28.738 0.047 0.000 0.901 104 Q HN 0.437 nan 8.270 nan 0.000 0.429 105 S N 0.842 116.537 115.700 -0.009 0.000 2.351 105 S HA -0.162 4.314 4.470 0.010 0.000 0.220 105 S C 1.866 176.442 174.600 -0.041 0.000 1.035 105 S CA 1.303 59.480 58.200 -0.039 0.000 1.031 105 S CB -0.380 62.768 63.200 -0.086 0.000 0.928 105 S HN 0.392 nan 8.310 nan 0.000 0.433 106 L N 1.257 122.434 121.223 -0.076 0.000 2.191 106 L HA -0.127 4.220 4.340 0.010 0.000 0.212 106 L C 2.381 179.311 176.870 0.099 0.000 1.103 106 L CA 1.179 56.015 54.840 -0.006 0.000 0.769 106 L CB -0.573 41.477 42.059 -0.016 0.000 0.908 106 L HN 0.400 nan 8.230 nan 0.000 0.438 107 E N -0.840 119.427 120.200 0.111 0.000 2.299 107 E HA -0.071 4.285 4.350 0.010 0.000 0.193 107 E C 2.063 178.682 176.600 0.032 0.000 0.998 107 E CA 0.647 57.108 56.400 0.103 0.000 0.851 107 E CB 0.159 29.941 29.700 0.136 0.000 0.795 107 E HN 0.312 nan 8.360 nan 0.000 0.492 108 S N -0.545 115.168 115.700 0.022 0.000 2.528 108 S HA 0.105 4.581 4.470 0.010 0.000 0.219 108 S C 1.219 175.818 174.600 -0.003 0.000 0.985 108 S CA 0.588 58.792 58.200 0.007 0.000 0.914 108 S CB 0.681 63.886 63.200 0.007 0.000 0.776 108 S HN 0.483 nan 8.310 nan 0.000 0.526 109 G N 1.666 110.462 108.800 -0.006 0.000 2.171 109 G HA2 -0.196 3.770 3.960 0.010 0.000 0.238 109 G HA3 -0.196 3.770 3.960 0.010 0.000 0.238 109 G C -0.397 174.498 174.900 -0.009 0.000 1.039 109 G CA -0.245 44.849 45.100 -0.010 0.000 0.759 109 G HN 0.485 nan 8.290 nan 0.000 0.501 110 E N -0.145 120.045 120.200 -0.016 0.000 2.238 110 E HA 0.451 4.807 4.350 0.010 0.000 0.267 110 E C 0.189 176.762 176.600 -0.045 0.000 0.887 110 E CA -0.966 55.422 56.400 -0.021 0.000 0.769 110 E CB 1.360 31.050 29.700 -0.016 0.000 1.187 110 E HN 0.271 nan 8.360 nan 0.000 0.416 111 K N 1.280 121.659 120.400 -0.036 0.000 2.511 111 K HA 0.122 4.448 4.320 0.010 0.000 0.280 111 K C -0.365 176.181 176.600 -0.090 0.000 1.008 111 K CA 0.025 56.281 56.287 -0.052 0.000 1.050 111 K CB 0.447 32.936 32.500 -0.019 0.000 0.889 111 K HN 0.421 nan 8.250 nan 0.000 0.484 112 A N 3.509 126.219 122.820 -0.183 0.000 2.304 112 A HA 0.273 4.599 4.320 0.010 0.000 0.301 112 A C -0.197 177.355 177.584 -0.052 0.000 1.132 112 A CA -0.582 51.297 52.037 -0.263 0.000 0.819 112 A CB 0.647 19.105 19.000 -0.903 0.000 1.094 112 A HN 0.801 nan 8.150 nan 0.000 0.492 113 R N 1.210 121.754 120.500 0.073 0.000 2.265 113 R HA 0.508 4.855 4.340 0.010 0.000 0.314 113 R C -1.583 174.865 176.300 0.246 0.000 1.053 113 R CA -0.316 55.866 56.100 0.136 0.000 0.931 113 R CB 0.404 30.773 30.300 0.115 0.000 1.024 113 R HN 0.618 nan 8.270 nan 0.000 0.457 114 L N 4.075 125.408 121.223 0.184 0.000 2.376 114 L HA 0.371 4.718 4.340 0.010 0.000 0.275 114 L C -1.082 175.844 176.870 0.094 0.000 0.987 114 L CA -0.203 54.736 54.840 0.163 0.000 0.828 114 L CB 1.866 44.035 42.059 0.184 0.000 1.249 114 L HN 0.664 nan 8.230 nan 0.000 0.409 115 E N 5.929 126.176 120.200 0.079 0.000 2.191 115 E HA 0.533 4.890 4.350 0.010 0.000 0.274 115 E C -1.162 175.454 176.600 0.028 0.000 0.948 115 E CA -0.706 55.742 56.400 0.079 0.000 0.802 115 E CB 2.595 32.399 29.700 0.172 0.000 1.137 115 E HN 0.465 nan 8.360 nan 0.000 0.397 116 I N 1.516 122.078 120.570 -0.014 0.000 2.418 116 I HA 0.244 4.420 4.170 0.010 0.000 0.287 116 I C -0.637 175.422 176.117 -0.097 0.000 1.008 116 I CA -1.135 60.055 61.300 -0.184 0.000 1.104 116 I CB 1.798 39.542 38.000 -0.426 0.000 1.264 116 I HN 0.163 nan 8.210 nan 0.000 0.438 117 V N 5.026 124.918 119.914 -0.036 0.000 2.350 117 V HA 0.313 4.439 4.120 0.010 0.000 0.276 117 V C -0.812 175.340 176.094 0.096 0.000 1.028 117 V CA -0.533 61.849 62.300 0.137 0.000 0.860 117 V CB 0.593 32.573 31.823 0.262 0.000 0.990 117 V HN 0.579 nan 8.190 nan 0.000 0.453 118 W N 3.632 125.033 121.300 0.167 0.000 2.496 118 W HA 0.606 5.272 4.660 0.011 0.000 0.327 118 W C -0.601 175.983 176.519 0.107 0.000 1.086 118 W CA -0.574 56.889 57.345 0.197 0.000 1.222 118 W CB 1.039 30.584 29.460 0.143 0.000 1.304 118 W HN 0.495 nan 8.180 nan 0.000 0.547 119 Y N 3.634 124.199 120.300 0.442 0.000 2.712 119 Y HA 0.397 4.952 4.550 0.009 0.000 0.328 119 Y C -0.072 175.981 175.900 0.256 0.000 0.995 119 Y CA -0.757 57.526 58.100 0.306 0.000 1.283 119 Y CB 0.411 38.952 38.460 0.135 0.000 1.092 119 Y HN 0.016 nan 8.280 nan 0.000 0.519 120 L N 4.183 125.601 121.223 0.324 0.000 2.276 120 L HA 0.509 4.855 4.340 0.010 0.000 0.286 120 L C 0.406 177.388 176.870 0.186 0.000 1.061 120 L CA -0.354 54.622 54.840 0.226 0.000 0.807 120 L CB 1.122 43.281 42.059 0.167 0.000 1.177 120 L HN 0.555 nan 8.230 nan 0.000 0.429 121 R N 2.318 122.907 120.500 0.148 0.000 2.816 121 R HA 0.495 4.841 4.340 0.010 0.000 0.382 121 R C -0.114 176.233 176.300 0.079 0.000 1.140 121 R CA -0.395 55.770 56.100 0.109 0.000 1.050 121 R CB 1.215 31.574 30.300 0.099 0.000 1.396 121 R HN 0.859 nan 8.270 nan 0.000 0.583 122 G N -0.374 108.472 108.800 0.077 0.000 2.337 122 G HA2 -0.010 3.956 3.960 0.010 0.000 0.310 122 G HA3 -0.010 3.956 3.960 0.010 0.000 0.310 122 G C -0.338 174.602 174.900 0.068 0.000 1.534 122 G CA -0.585 44.552 45.100 0.061 0.000 0.982 122 G HN 0.011 nan 8.290 nan 0.000 0.672 123 T N -1.543 113.053 114.554 0.070 0.000 3.393 123 T HA 0.684 5.041 4.350 0.010 0.000 0.255 123 T C 0.800 175.544 174.700 0.072 0.000 1.008 123 T CA 0.844 63.000 62.100 0.093 0.000 1.053 123 T CB 0.403 69.367 68.868 0.160 0.000 1.120 123 T HN 1.732 nan 8.240 nan 0.000 0.538 124 G N 0.640 109.467 108.800 0.045 0.000 3.211 124 G HA2 0.547 4.514 3.960 0.010 0.000 0.262 124 G HA3 0.547 4.514 3.960 0.010 0.000 0.262 124 G C 0.406 175.314 174.900 0.014 0.000 1.352 124 G CA -0.821 44.294 45.100 0.025 0.000 1.004 124 G HN 0.222 nan 8.290 nan 0.000 0.559 125 L N 0.436 121.664 121.223 0.009 0.000 2.081 125 L HA -0.094 4.253 4.340 0.010 0.000 0.212 125 L C 2.712 179.591 176.870 0.015 0.000 1.080 125 L CA 2.703 57.546 54.840 0.005 0.000 0.754 125 L CB -0.658 41.404 42.059 0.005 0.000 0.893 125 L HN 0.410 nan 8.230 nan 0.000 0.433 126 S N -0.916 114.800 115.700 0.027 0.000 2.395 126 S HA -0.106 4.370 4.470 0.010 0.000 0.225 126 S C 1.715 176.346 174.600 0.051 0.000 1.027 126 S CA 1.031 59.254 58.200 0.039 0.000 0.965 126 S CB -0.136 63.090 63.200 0.043 0.000 0.812 126 S HN 0.465 nan 8.310 nan 0.000 0.482 127 E N 1.969 122.197 120.200 0.048 0.000 2.106 127 E HA 0.071 4.427 4.350 0.010 0.000 0.192 127 E C 2.185 178.793 176.600 0.013 0.000 0.984 127 E CA 1.015 57.446 56.400 0.053 0.000 0.806 127 E CB -0.434 29.297 29.700 0.051 0.000 0.750 127 E HN 0.473 nan 8.360 nan 0.000 0.458 128 A N 0.376 123.193 122.820 -0.005 0.000 1.930 128 A HA -0.130 4.196 4.320 0.010 0.000 0.217 128 A C 2.418 179.998 177.584 -0.007 0.000 1.175 128 A CA 1.233 53.252 52.037 -0.030 0.000 0.627 128 A CB -0.581 18.400 19.000 -0.032 0.000 0.815 128 A HN 0.156 nan 8.150 nan 0.000 0.443 129 V N -0.289 119.637 119.914 0.019 0.000 2.358 129 V HA -0.184 3.943 4.120 0.010 0.000 0.246 129 V C 2.777 178.912 176.094 0.068 0.000 1.047 129 V CA 2.218 64.539 62.300 0.036 0.000 1.035 129 V CB -0.654 31.190 31.823 0.036 0.000 0.658 129 V HN 0.553 nan 8.190 nan 0.000 0.452 130 S N -0.269 115.488 115.700 0.095 0.000 2.356 130 S HA -0.207 4.269 4.470 0.010 0.000 0.223 130 S C 2.098 176.844 174.600 0.243 0.000 1.032 130 S CA 1.997 60.304 58.200 0.178 0.000 1.005 130 S CB -0.428 62.913 63.200 0.235 0.000 0.867 130 S HN 0.676 nan 8.310 nan 0.000 0.449 131 T N 1.603 116.210 114.554 0.089 0.000 2.652 131 T HA -0.094 4.262 4.350 0.010 0.000 0.267 131 T C 2.065 176.800 174.700 0.058 0.000 1.039 131 T CA 1.504 63.542 62.100 -0.103 0.000 1.153 131 T CB -0.997 67.659 68.868 -0.353 0.000 0.863 131 T HN 0.549 nan 8.240 nan 0.000 0.428 132 G N 0.901 109.719 108.800 0.030 0.000 2.418 132 G HA2 -0.218 3.748 3.960 0.010 0.000 0.217 132 G HA3 -0.218 3.748 3.960 0.010 0.000 0.217 132 G C 1.734 176.688 174.900 0.090 0.000 1.158 132 G CA 1.510 46.639 45.100 0.049 0.000 0.771 132 G HN 0.474 nan 8.290 nan 0.000 0.545 133 T N 1.229 115.845 114.554 0.104 0.000 2.737 133 T HA -0.026 4.330 4.350 0.010 0.000 0.265 133 T C 2.392 177.169 174.700 0.129 0.000 1.038 133 T CA 0.965 63.126 62.100 0.102 0.000 1.144 133 T CB -0.128 68.795 68.868 0.092 0.000 0.866 133 T HN 0.234 nan 8.240 nan 0.000 0.434 134 I N 1.064 121.755 120.570 0.202 0.000 2.394 134 I HA -0.127 4.049 4.170 0.010 0.000 0.251 134 I C 2.629 178.865 176.117 0.199 0.000 1.136 134 I CA 0.737 62.157 61.300 0.201 0.000 1.425 134 I CB -0.242 37.903 38.000 0.241 0.000 1.079 134 I HN 0.158 nan 8.210 nan 0.000 0.425 135 S N -0.104 115.743 115.700 0.245 0.000 2.356 135 S HA -0.215 4.262 4.470 0.010 0.000 0.223 135 S C 2.188 176.857 174.600 0.116 0.000 1.032 135 S CA 1.728 60.041 58.200 0.188 0.000 1.005 135 S CB -0.338 62.954 63.200 0.154 0.000 0.867 135 S HN 0.454 nan 8.310 nan 0.000 0.449 136 S N 1.237 116.996 115.700 0.097 0.000 2.387 136 S HA -0.112 4.364 4.470 0.010 0.000 0.230 136 S C 1.852 176.489 174.600 0.062 0.000 1.035 136 S CA 1.257 59.499 58.200 0.069 0.000 1.014 136 S CB -0.449 62.787 63.200 0.061 0.000 0.836 136 S HN 0.440 nan 8.310 nan 0.000 0.466 137 L N 0.923 122.187 121.223 0.068 0.000 2.056 137 L HA -0.002 4.344 4.340 0.010 0.000 0.207 137 L C 1.934 178.833 176.870 0.048 0.000 1.078 137 L CA 1.497 56.368 54.840 0.051 0.000 0.749 137 L CB -0.410 41.678 42.059 0.047 0.000 0.901 137 L HN 0.267 nan 8.230 nan 0.000 0.433 138 I N -0.010 120.598 120.570 0.062 0.000 2.286 138 I HA -0.187 3.989 4.170 0.010 0.000 0.248 138 I C 2.535 178.687 176.117 0.060 0.000 1.115 138 I CA 1.063 62.400 61.300 0.062 0.000 1.392 138 I CB -1.446 36.602 38.000 0.079 0.000 1.065 138 I HN 0.362 nan 8.210 nan 0.000 0.418 139 E N 0.159 120.394 120.200 0.059 0.000 2.077 139 E HA -0.186 4.170 4.350 0.010 0.000 0.193 139 E C 2.347 178.971 176.600 0.039 0.000 0.989 139 E CA 1.492 57.922 56.400 0.050 0.000 0.800 139 E CB -0.347 29.382 29.700 0.048 0.000 0.746 139 E HN 0.382 nan 8.360 nan 0.000 0.452 140 S N 0.631 116.353 115.700 0.037 0.000 2.423 140 S HA -0.112 4.364 4.470 0.010 0.000 0.231 140 S C 1.942 176.557 174.600 0.026 0.000 1.014 140 S CA 0.579 58.795 58.200 0.027 0.000 0.965 140 S CB -0.072 63.144 63.200 0.026 0.000 0.785 140 S HN 0.170 nan 8.310 nan 0.000 0.495 141 L N 1.560 122.803 121.223 0.034 0.000 2.141 141 L HA 0.081 4.427 4.340 0.010 0.000 0.209 141 L C 2.078 178.975 176.870 0.046 0.000 1.094 141 L CA 1.787 56.650 54.840 0.038 0.000 0.763 141 L CB -0.606 41.481 42.059 0.047 0.000 0.908 141 L HN 0.195 nan 8.230 nan 0.000 0.437 142 K N -1.111 119.315 120.400 0.043 0.000 2.057 142 K HA -0.091 4.235 4.320 0.010 0.000 0.206 142 K C 1.946 178.556 176.600 0.016 0.000 1.050 142 K CA 1.506 57.815 56.287 0.037 0.000 0.935 142 K CB -0.347 32.172 32.500 0.033 0.000 0.715 142 K HN 0.242 nan 8.250 nan 0.000 0.439 143 V N 1.905 121.823 119.914 0.006 0.000 2.332 143 V HA -0.258 3.868 4.120 0.010 0.000 0.248 143 V C 1.871 177.967 176.094 0.003 0.000 1.055 143 V CA 1.739 64.034 62.300 -0.009 0.000 1.038 143 V CB -0.484 31.334 31.823 -0.007 0.000 0.651 143 V HN 0.368 nan 8.190 nan 0.000 0.450 144 Q N -0.807 119.003 119.800 0.016 0.000 2.482 144 Q HA 0.125 4.471 4.340 0.010 0.000 0.209 144 Q C 1.686 177.706 176.000 0.034 0.000 0.961 144 Q CA 0.504 56.319 55.803 0.020 0.000 0.945 144 Q CB 0.071 28.819 28.738 0.017 0.000 1.012 144 Q HN 0.578 nan 8.270 nan 0.000 0.515 145 L N -1.195 120.055 121.223 0.045 0.000 2.638 145 L HA 0.213 4.559 4.340 0.010 0.000 0.232 145 L C 2.080 179.011 176.870 0.102 0.000 1.099 145 L CA 0.064 54.949 54.840 0.075 0.000 0.883 145 L CB -0.020 42.089 42.059 0.084 0.000 1.136 145 L HN 0.143 nan 8.230 nan 0.000 0.492 146 A N -0.093 122.757 122.820 0.050 0.000 1.902 146 A HA -0.191 4.135 4.320 0.010 0.000 0.217 146 A C 2.433 180.039 177.584 0.038 0.000 1.181 146 A CA 2.077 54.126 52.037 0.020 0.000 0.623 146 A CB -0.509 18.468 19.000 -0.039 0.000 0.818 146 A HN 0.301 nan 8.150 nan 0.000 0.443 147 S N -1.541 114.191 115.700 0.053 0.000 2.440 147 S HA -0.119 4.357 4.470 0.010 0.000 0.238 147 S C 1.360 176.011 174.600 0.084 0.000 1.010 147 S CA 1.320 59.550 58.200 0.049 0.000 0.972 147 S CB -0.422 62.811 63.200 0.055 0.000 0.774 147 S HN 0.668 nan 8.310 nan 0.000 0.501 148 F N 1.031 120.975 119.950 -0.011 0.000 2.797 148 F HA 0.319 4.851 4.527 0.008 0.000 0.302 148 F C 0.966 176.759 175.800 -0.011 0.000 1.130 148 F CA 0.391 58.388 58.000 -0.005 0.000 1.387 148 F CB 0.071 39.074 39.000 0.006 0.000 1.107 148 F HN 0.056 nan 8.300 nan 0.000 0.577 149 L N 0.196 121.400 121.223 -0.031 0.000 2.667 149 L HA 0.149 4.496 4.340 0.010 0.000 0.232 149 L C 1.336 178.123 176.870 -0.138 0.000 1.138 149 L CA 0.016 54.784 54.840 -0.121 0.000 0.921 149 L CB -0.061 41.999 42.059 0.001 0.000 1.180 149 L HN 0.177 nan 8.230 nan 0.000 0.487 150 L N -0.421 120.724 121.223 -0.129 0.000 2.554 150 L HA 0.013 4.359 4.340 0.010 0.000 0.226 150 L C 1.684 178.485 176.870 -0.116 0.000 1.137 150 L CA 0.555 55.339 54.840 -0.093 0.000 0.863 150 L CB -0.371 41.653 42.059 -0.059 0.000 0.985 150 L HN 0.427 nan 8.230 nan 0.000 0.451 151 N N -0.569 118.015 118.700 -0.192 0.000 2.124 151 N HA -0.049 4.697 4.740 0.010 0.000 0.188 151 N C 0.165 175.597 175.510 -0.130 0.000 1.045 151 N CA 0.479 53.420 53.050 -0.182 0.000 0.846 151 N CB 0.119 38.437 38.487 -0.282 0.000 1.020 151 N HN 0.206 nan 8.380 nan 0.000 0.432 152 D N 0.024 120.339 120.400 -0.142 0.000 2.388 152 D HA 0.124 4.770 4.640 0.010 0.000 0.254 152 D C -1.352 174.910 176.300 -0.064 0.000 1.111 152 D CA -1.537 52.408 54.000 -0.091 0.000 0.993 152 D CB 0.885 41.633 40.800 -0.088 0.000 1.118 152 D HN 0.064 nan 8.370 nan 0.000 0.502 153 P HA -0.045 nan 4.420 nan 0.000 0.226 153 P C 1.092 178.379 177.300 -0.021 0.000 1.161 153 P CA 0.446 63.531 63.100 -0.025 0.000 0.804 153 P CB 0.445 32.134 31.700 -0.019 0.000 0.829 154 K N 0.790 121.173 120.400 -0.028 0.000 2.127 154 K HA -0.142 4.185 4.320 0.010 0.000 0.208 154 K C 1.933 178.520 176.600 -0.021 0.000 1.047 154 K CA 1.545 57.818 56.287 -0.023 0.000 0.927 154 K CB -0.993 31.491 32.500 -0.027 0.000 0.716 154 K HN 0.472 nan 8.250 nan 0.000 0.450 155 K N -0.739 119.640 120.400 -0.035 0.000 2.374 155 K HA 0.293 4.619 4.320 0.010 0.000 0.196 155 K C 1.926 178.521 176.600 -0.008 0.000 1.023 155 K CA 0.439 56.705 56.287 -0.035 0.000 1.103 155 K CB 0.489 32.937 32.500 -0.086 0.000 0.848 155 K HN 0.254 nan 8.250 nan 0.000 0.528 156 A N 1.010 123.834 122.820 0.008 0.000 2.021 156 A HA -0.129 4.198 4.320 0.010 0.000 0.216 156 A C 2.220 179.862 177.584 0.098 0.000 1.163 156 A CA 0.682 52.742 52.037 0.039 0.000 0.676 156 A CB -0.127 18.895 19.000 0.036 0.000 0.818 156 A HN 0.178 nan 8.150 nan 0.000 0.453 157 Q N 0.273 120.122 119.800 0.080 0.000 2.084 157 Q HA -0.058 4.289 4.340 0.010 0.000 0.202 157 Q C 2.075 178.159 176.000 0.140 0.000 0.978 157 Q CA 1.426 57.294 55.803 0.108 0.000 0.844 157 Q CB -1.183 27.586 28.738 0.051 0.000 0.898 157 Q HN 0.770 nan 8.270 nan 0.000 0.426 158 L N 0.002 121.271 121.223 0.076 0.000 2.349 158 L HA -0.106 4.240 4.340 0.010 0.000 0.220 158 L C 2.441 179.343 176.870 0.054 0.000 1.130 158 L CA 0.829 55.701 54.840 0.054 0.000 0.791 158 L CB -0.686 41.386 42.059 0.021 0.000 0.918 158 L HN 0.269 nan 8.230 nan 0.000 0.444 159 L N -1.006 120.250 121.223 0.055 0.000 1.990 159 L HA -0.259 4.087 4.340 0.010 0.000 0.213 159 L C 2.362 179.145 176.870 -0.144 0.000 1.072 159 L CA 1.783 56.580 54.840 -0.072 0.000 0.755 159 L CB -0.365 41.609 42.059 -0.142 0.000 0.889 159 L HN 0.201 nan 8.230 nan 0.000 0.432 160 F N -1.357 118.598 119.950 0.007 0.000 2.416 160 F HA -0.008 4.524 4.527 0.009 0.000 0.296 160 F C 0.637 176.443 175.800 0.010 0.000 1.099 160 F CA 0.438 58.444 58.000 0.009 0.000 1.427 160 F CB 0.161 39.164 39.000 0.005 0.000 1.079 160 F HN 0.021 nan 8.300 nan 0.000 0.536 161 D N -0.711 119.795 120.400 0.177 0.000 2.586 161 D HA 0.194 4.840 4.640 0.010 0.000 0.254 161 D C -2.213 174.123 176.300 0.061 0.000 1.248 161 D CA -1.577 52.486 54.000 0.106 0.000 0.843 161 D CB 1.014 41.873 40.800 0.099 0.000 1.332 161 D HN -0.108 nan 8.370 nan 0.000 0.523 162 P HA 0.140 nan 4.420 nan 0.000 0.238 162 P C 0.153 177.442 177.300 -0.019 0.000 1.183 162 P CA 0.109 63.213 63.100 0.007 0.000 0.813 162 P CB 1.205 32.910 31.700 0.009 0.000 0.944 163 L N 0.243 121.473 121.223 0.012 0.000 2.346 163 L HA 0.438 4.784 4.340 0.010 0.000 0.276 163 L C 0.325 177.213 176.870 0.030 0.000 1.006 163 L CA -0.783 54.070 54.840 0.021 0.000 0.817 163 L CB 2.669 44.769 42.059 0.068 0.000 1.272 163 L HN -0.190 nan 8.230 nan 0.000 0.421 164 E N 3.752 123.970 120.200 0.031 0.000 2.070 164 E HA 0.251 4.607 4.350 0.010 0.000 0.261 164 E C -0.805 175.827 176.600 0.052 0.000 0.926 164 E CA -0.803 55.618 56.400 0.035 0.000 0.760 164 E CB 0.712 30.427 29.700 0.025 0.000 1.133 164 E HN 0.334 nan 8.360 nan 0.000 0.420 165 I N 5.349 125.949 120.570 0.051 0.000 2.421 165 I HA 0.082 4.258 4.170 0.010 0.000 0.291 165 I C -0.027 176.106 176.117 0.027 0.000 1.089 165 I CA -0.303 61.029 61.300 0.054 0.000 1.354 165 I CB 0.422 38.463 38.000 0.068 0.000 1.413 165 I HN 0.253 nan 8.210 nan 0.000 0.513 166 V N 7.855 127.775 119.914 0.012 0.000 2.394 166 V HA 0.357 4.484 4.120 0.010 0.000 0.282 166 V C 0.209 176.210 176.094 -0.154 0.000 1.031 166 V CA -0.707 61.554 62.300 -0.065 0.000 0.881 166 V CB 1.401 33.206 31.823 -0.031 0.000 0.982 166 V HN 0.667 nan 8.190 nan 0.000 0.451 167 Q N 4.113 123.777 119.800 -0.227 0.000 2.365 167 Q HA 0.594 4.941 4.340 0.010 0.000 0.269 167 Q C -1.372 174.421 176.000 -0.346 0.000 1.061 167 Q CA -0.789 54.939 55.803 -0.125 0.000 0.816 167 Q CB 2.741 31.598 28.738 0.197 0.000 1.325 167 Q HN 0.748 nan 8.270 nan 0.000 0.446 168 H N 0.733 119.944 119.070 0.235 0.000 2.637 168 H HA 0.482 5.044 4.556 0.010 0.000 0.363 168 H C -0.853 174.615 175.328 0.234 0.000 1.131 168 H CA -0.655 55.494 56.048 0.169 0.000 1.183 168 H CB 2.229 32.017 29.762 0.042 0.000 1.637 168 H HN 0.484 nan 8.280 nan 0.000 0.531 169 T N 2.886 117.599 114.554 0.266 0.000 2.840 169 T HA 0.232 4.589 4.350 0.010 0.000 0.287 169 T C -0.565 174.198 174.700 0.105 0.000 0.991 169 T CA -0.651 61.591 62.100 0.236 0.000 0.964 169 T CB 0.438 69.433 68.868 0.212 0.000 0.954 169 T HN 0.298 nan 8.240 nan 0.000 0.438 170 Y N 2.860 123.199 120.300 0.065 0.000 2.365 170 Y HA 0.520 5.076 4.550 0.010 0.000 0.340 170 Y C -0.044 175.932 175.900 0.126 0.000 1.016 170 Y CA -1.028 57.081 58.100 0.016 0.000 1.196 170 Y CB 0.765 39.081 38.460 -0.239 0.000 1.167 170 Y HN 0.396 nan 8.280 nan 0.000 0.509 171 L N 5.063 126.495 121.223 0.348 0.000 2.343 171 L HA 0.507 4.853 4.340 0.010 0.000 0.278 171 L C 0.092 177.092 176.870 0.215 0.000 0.996 171 L CA -1.017 53.981 54.840 0.264 0.000 0.831 171 L CB 0.876 43.090 42.059 0.258 0.000 1.232 171 L HN 0.728 nan 8.230 nan 0.000 0.413 172 R N 4.206 124.799 120.500 0.155 0.000 3.502 172 R HA -0.220 4.126 4.340 0.010 0.000 0.266 172 R C 1.031 177.399 176.300 0.114 0.000 1.077 172 R CA 0.775 56.937 56.100 0.103 0.000 0.718 172 R CB -2.044 28.287 30.300 0.052 0.000 1.120 172 R HN 1.319 nan 8.270 nan 0.000 0.457 173 G N -1.484 107.419 108.800 0.172 0.000 2.179 173 G HA2 -0.354 3.612 3.960 0.010 0.000 0.260 173 G HA3 -0.354 3.612 3.960 0.010 0.000 0.260 173 G C 0.104 175.124 174.900 0.199 0.000 0.977 173 G CA 0.313 45.520 45.100 0.178 0.000 0.641 173 G HN 0.412 nan 8.290 nan 0.000 0.533 174 S N 0.169 115.953 115.700 0.141 0.000 2.513 174 S HA 0.589 5.065 4.470 0.010 0.000 0.276 174 S C -0.045 174.459 174.600 -0.161 0.000 1.254 174 S CA -0.407 57.762 58.200 -0.051 0.000 1.053 174 S CB 1.800 64.938 63.200 -0.104 0.000 0.958 174 S HN 0.810 nan 8.310 nan 0.000 0.491 175 L N 4.468 125.443 121.223 -0.413 0.000 2.264 175 L HA 0.550 4.896 4.340 0.010 0.000 0.289 175 L C -1.517 174.976 176.870 -0.627 0.000 1.044 175 L CA -0.076 54.383 54.840 -0.634 0.000 0.807 175 L CB -0.193 41.498 42.059 -0.613 0.000 1.192 175 L HN 0.524 nan 8.230 nan 0.000 0.425 176 F N 4.689 124.515 119.950 -0.206 0.000 2.359 176 F HA 0.439 4.972 4.527 0.010 0.000 0.370 176 F C 0.524 176.337 175.800 0.021 0.000 1.077 176 F CA -0.774 57.151 58.000 -0.124 0.000 1.136 176 F CB 0.640 39.538 39.000 -0.170 0.000 1.387 176 F HN 0.365 nan 8.300 nan 0.000 0.468 177 K N 2.783 123.284 120.400 0.167 0.000 2.436 177 K HA 0.023 4.349 4.320 0.010 0.000 0.275 177 K C 0.643 177.523 176.600 0.466 0.000 0.999 177 K CA 0.329 56.818 56.287 0.336 0.000 0.980 177 K CB 0.162 32.766 32.500 0.174 0.000 0.919 177 K HN 0.576 nan 8.250 nan 0.000 0.484 178 N N 1.269 120.216 118.700 0.410 0.000 2.878 178 N HA -0.177 4.570 4.740 0.010 0.000 0.247 178 N C -1.208 174.274 175.510 -0.045 0.000 1.021 178 N CA 1.032 54.127 53.050 0.076 0.000 0.873 178 N CB -1.246 37.296 38.487 0.092 0.000 1.128 178 N HN 0.571 nan 8.380 nan 0.000 0.571 179 H N -0.511 118.581 119.070 0.038 0.000 2.538 179 H HA 0.497 5.059 4.556 0.010 0.000 0.353 179 H C 0.250 175.593 175.328 0.024 0.000 1.109 179 H CA -0.304 55.754 56.048 0.017 0.000 1.192 179 H CB 1.380 31.153 29.762 0.018 0.000 1.555 179 H HN 0.161 nan 8.280 nan 0.000 0.518 180 S N 2.498 118.247 115.700 0.082 0.000 2.614 180 S HA 0.159 4.636 4.470 0.010 0.000 0.265 180 S C -1.730 172.819 174.600 -0.085 0.000 1.303 180 S CA -1.069 57.137 58.200 0.010 0.000 1.000 180 S CB 1.461 64.644 63.200 -0.028 0.000 0.935 180 S HN 0.392 nan 8.310 nan 0.000 0.551 181 P HA -0.014 nan 4.420 nan 0.000 0.218 181 P C 1.017 178.217 177.300 -0.166 0.000 1.149 181 P CA 1.070 64.012 63.100 -0.265 0.000 0.817 181 P CB -0.017 31.380 31.700 -0.506 0.000 0.785 182 E N 0.040 120.138 120.200 -0.171 0.000 2.058 182 E HA -0.184 4.172 4.350 0.010 0.000 0.194 182 E C 2.169 178.729 176.600 -0.066 0.000 0.997 182 E CA 1.785 58.124 56.400 -0.101 0.000 0.801 182 E CB -1.200 28.446 29.700 -0.090 0.000 0.746 182 E HN 0.134 nan 8.360 nan 0.000 0.450 183 A N 1.085 123.868 122.820 -0.062 0.000 1.877 183 A HA -0.118 4.208 4.320 0.010 0.000 0.216 183 A C 1.227 178.755 177.584 -0.093 0.000 1.186 183 A CA 0.734 52.745 52.037 -0.043 0.000 0.620 183 A CB -0.470 18.538 19.000 0.014 0.000 0.822 183 A HN 0.090 nan 8.150 nan 0.000 0.443 187 V N 1.427 121.244 119.914 -0.161 0.000 2.244 187 V HA -0.102 4.024 4.120 0.010 0.000 0.244 187 V C 1.871 177.793 176.094 -0.286 0.000 1.042 187 V CA 1.763 63.870 62.300 -0.321 0.000 1.006 187 V CB -0.561 30.870 31.823 -0.654 0.000 0.641 187 V HN 0.073 nan 8.190 nan 0.000 0.446 188 F N -0.956 118.915 119.950 -0.131 0.000 2.216 188 F HA -0.111 4.422 4.527 0.010 0.000 0.300 188 F C 2.011 177.669 175.800 -0.236 0.000 1.085 188 F CA 1.067 58.932 58.000 -0.224 0.000 1.326 188 F CB -0.742 38.054 39.000 -0.341 0.000 1.027 188 F HN 0.189 nan 8.300 nan 0.000 0.497 189 Y N -0.695 119.668 120.300 0.106 0.000 2.461 189 Y HA 0.058 4.614 4.550 0.010 0.000 0.277 189 Y C 2.195 178.106 175.900 0.018 0.000 1.182 189 Y CA 0.285 58.418 58.100 0.055 0.000 1.276 189 Y CB -0.582 37.897 38.460 0.032 0.000 1.087 189 Y HN 0.016 nan 8.280 nan 0.000 0.519 190 S N -1.625 114.139 115.700 0.107 0.000 2.593 190 S HA 0.087 4.563 4.470 0.010 0.000 0.217 190 S C 0.542 175.166 174.600 0.039 0.000 0.966 190 S CA -0.277 57.954 58.200 0.051 0.000 0.914 190 S CB -0.089 63.111 63.200 -0.000 0.000 0.776 190 S HN 0.369 nan 8.310 nan 0.000 0.523 191 Q N 0.000 119.830 119.800 0.050 0.000 2.315 191 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 191 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 191 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481