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 1vz5_1_A DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAXX XXPVVDGTRY LLQLDXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXVY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.878 176.870 0.013 0.000 1.165 13 L CA 0.000 54.848 54.840 0.013 0.000 0.813 13 L CB 0.000 42.070 42.059 0.019 0.000 0.961 14 E N 5.098 125.305 120.200 0.011 0.000 2.114 14 E HA 0.675 5.025 4.350 0.000 0.000 0.266 14 E C -0.963 175.645 176.600 0.012 0.000 0.896 14 E CA -0.454 55.951 56.400 0.008 0.000 0.750 14 E CB 1.363 31.063 29.700 -0.000 0.000 1.121 14 E HN 0.732 nan 8.360 nan 0.000 0.413 15 L N 1.024 122.257 121.223 0.016 0.000 2.466 15 L HA 0.324 4.664 4.340 0.000 0.000 0.257 15 L C 0.518 177.390 176.870 0.002 0.000 1.189 15 L CA -0.904 53.949 54.840 0.022 0.000 0.813 15 L CB 1.095 43.173 42.059 0.032 0.000 1.118 15 L HN 0.593 nan 8.230 nan 0.000 0.471 16 D N 1.382 121.794 120.400 0.020 0.000 2.470 16 D HA 0.223 4.863 4.640 0.000 0.000 0.226 16 D C -0.886 175.428 176.300 0.022 0.000 1.196 16 D CA -0.055 53.963 54.000 0.030 0.000 0.979 16 D CB 0.273 41.132 40.800 0.098 0.000 1.059 16 D HN 0.047 nan 8.370 nan 0.000 0.515 17 V N 5.125 124.969 119.914 -0.116 0.000 2.398 17 V HA 0.283 4.403 4.120 0.000 0.000 0.286 17 V C 0.024 175.914 176.094 -0.340 0.000 1.026 17 V CA -0.734 61.472 62.300 -0.157 0.000 0.868 17 V CB 1.671 33.407 31.823 -0.145 0.000 0.982 17 V HN 0.466 nan 8.190 nan 0.000 0.443 18 H N 4.368 123.358 119.070 -0.133 0.000 2.887 18 H HA 0.320 4.876 4.556 0.000 0.000 0.300 18 H C -2.636 172.619 175.328 -0.122 0.000 1.038 18 H CA -1.777 54.214 56.048 -0.095 0.000 1.352 18 H CB 2.048 31.780 29.762 -0.051 0.000 1.473 18 H HN 0.433 nan 8.280 nan 0.000 0.503 19 P HA -0.080 nan 4.420 nan 0.000 0.266 19 P C 0.818 178.128 177.300 0.016 0.000 1.195 19 P CA 0.098 63.145 63.100 -0.089 0.000 0.768 19 P CB 1.574 33.247 31.700 -0.046 0.000 0.838 20 V N 2.021 121.963 119.914 0.048 0.000 2.484 20 V HA 0.197 4.317 4.120 0.000 0.000 0.236 20 V C 0.950 177.088 176.094 0.073 0.000 1.062 20 V CA 1.608 63.961 62.300 0.088 0.000 1.081 20 V CB -0.736 31.180 31.823 0.155 0.000 0.751 20 V HN 0.592 nan 8.190 nan 0.000 0.484 21 A N -0.320 122.554 122.820 0.090 0.000 2.284 21 A HA 0.666 4.986 4.320 0.000 0.000 0.317 21 A C 1.291 178.916 177.584 0.069 0.000 1.120 21 A CA 0.248 52.331 52.037 0.076 0.000 0.900 21 A CB 0.800 19.858 19.000 0.096 0.000 1.319 21 A HN 0.375 nan 8.150 nan 0.000 0.494 22 G N -1.196 107.638 108.800 0.057 0.000 2.572 22 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 22 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 22 G C 1.082 176.018 174.900 0.060 0.000 1.133 22 G CA 0.462 45.592 45.100 0.050 0.000 0.791 22 G HN 0.644 nan 8.290 nan 0.000 0.538 23 R N -1.181 119.360 120.500 0.068 0.000 2.509 23 R HA 0.520 4.860 4.340 0.000 0.000 0.297 23 R C -0.374 175.978 176.300 0.086 0.000 0.951 23 R CA -0.118 56.022 56.100 0.066 0.000 1.103 23 R CB 0.953 31.283 30.300 0.049 0.000 1.283 23 R HN 0.351 nan 8.270 nan 0.000 0.534 24 I N -0.986 119.652 120.570 0.113 0.000 2.800 24 I HA 0.487 4.657 4.170 0.000 0.000 0.294 24 I C -1.750 174.451 176.117 0.140 0.000 1.538 24 I CA -0.202 61.175 61.300 0.128 0.000 1.010 24 I CB 2.197 40.278 38.000 0.136 0.000 1.381 24 I HN 0.209 nan 8.210 nan 0.000 0.462 25 G N 4.638 113.505 108.800 0.111 0.000 3.055 25 G HA2 0.520 4.480 3.960 0.000 0.000 0.686 25 G HA3 0.520 4.480 3.960 0.000 0.000 0.686 25 G C -1.175 173.727 174.900 0.004 0.000 1.087 25 G CA -0.244 44.914 45.100 0.097 0.000 0.779 25 G HN 1.651 nan 8.290 nan 0.000 0.599 26 A N 1.684 124.437 122.820 -0.112 0.000 2.517 26 A HA 0.834 5.154 4.320 0.000 0.000 0.297 26 A C -0.310 177.192 177.584 -0.136 0.000 1.050 26 A CA 0.063 51.956 52.037 -0.239 0.000 0.694 26 A CB 1.810 20.370 19.000 -0.733 0.000 1.277 26 A HN 1.196 nan 8.150 nan 0.000 0.400 27 E N 2.202 122.379 120.200 -0.037 0.000 2.197 27 E HA 0.555 4.905 4.350 0.000 0.000 0.281 27 E C -1.109 175.398 176.600 -0.155 0.000 0.995 27 E CA -0.432 55.930 56.400 -0.062 0.000 0.808 27 E CB 0.728 30.479 29.700 0.084 0.000 1.093 27 E HN 0.563 nan 8.360 nan 0.000 0.394 28 I N 4.971 125.314 120.570 -0.378 0.000 2.312 28 I HA 0.324 4.494 4.170 0.000 0.000 0.290 28 I C 0.363 176.389 176.117 -0.153 0.000 1.008 28 I CA -0.504 60.598 61.300 -0.329 0.000 1.226 28 I CB 1.177 38.804 38.000 -0.621 0.000 1.371 28 I HN 0.399 nan 8.210 nan 0.000 0.468 29 R N 3.243 123.747 120.500 0.006 0.000 2.596 29 R HA 0.592 4.932 4.340 0.000 0.000 0.267 29 R C 0.902 177.247 176.300 0.075 0.000 1.026 29 R CA -0.099 56.030 56.100 0.048 0.000 1.087 29 R CB 1.175 31.500 30.300 0.041 0.000 1.132 29 R HN 0.878 nan 8.270 nan 0.000 0.531 30 G N -0.109 108.739 108.800 0.079 0.000 2.148 30 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 30 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 30 G C -0.388 174.560 174.900 0.080 0.000 0.981 30 G CA 0.055 45.196 45.100 0.068 0.000 0.670 30 G HN 0.347 nan 8.290 nan 0.000 0.528 31 V N 0.584 120.576 119.914 0.130 0.000 2.531 31 V HA 0.536 4.657 4.120 0.000 0.000 0.301 31 V C 0.298 176.445 176.094 0.088 0.000 1.034 31 V CA -0.872 61.505 62.300 0.128 0.000 0.865 31 V CB 1.932 33.906 31.823 0.253 0.000 0.995 31 V HN 0.344 nan 8.190 nan 0.000 0.424 32 K N 5.821 126.204 120.400 -0.028 0.000 2.268 32 K HA 0.523 4.843 4.320 0.000 0.000 0.276 32 K C -0.578 175.928 176.600 -0.156 0.000 1.080 32 K CA -0.551 55.663 56.287 -0.121 0.000 0.910 32 K CB 0.628 32.943 32.500 -0.310 0.000 1.163 32 K HN 0.624 nan 8.250 nan 0.000 0.465 33 L N 3.462 124.580 121.223 -0.175 0.000 2.485 33 L HA 0.085 4.425 4.340 0.000 0.000 0.275 33 L C 0.233 176.969 176.870 -0.223 0.000 1.207 33 L CA 0.426 54.952 54.840 -0.523 0.000 0.855 33 L CB 0.736 42.175 42.059 -1.034 0.000 1.114 33 L HN 0.904 nan 8.230 nan 0.000 0.485 34 S N 1.344 116.939 115.700 -0.175 0.000 2.627 34 S HA 0.340 4.810 4.470 0.000 0.000 0.268 34 S C -2.643 172.052 174.600 0.158 0.000 1.130 34 S CA -1.005 57.214 58.200 0.033 0.000 0.819 34 S CB 1.607 64.813 63.200 0.010 0.000 1.100 34 S HN 0.286 nan 8.310 nan 0.000 0.465 35 P HA 0.162 nan 4.420 nan 0.000 0.234 35 P C -0.070 177.278 177.300 0.081 0.000 1.167 35 P CA 0.843 64.015 63.100 0.121 0.000 0.763 35 P CB -0.143 31.605 31.700 0.081 0.000 0.835 36 D N -1.262 119.177 120.400 0.065 0.000 2.395 36 D HA 0.111 4.751 4.640 0.000 0.000 0.213 36 D C 0.614 176.936 176.300 0.037 0.000 1.110 36 D CA -0.058 53.965 54.000 0.039 0.000 0.835 36 D CB 0.177 40.989 40.800 0.021 0.000 0.965 36 D HN 0.199 nan 8.370 nan 0.000 0.505 37 L N 2.525 123.784 121.223 0.061 0.000 2.525 37 L HA -0.033 4.307 4.340 0.000 0.000 0.278 37 L C 0.874 177.771 176.870 0.046 0.000 1.218 37 L CA -0.018 54.856 54.840 0.058 0.000 0.878 37 L CB 0.219 42.343 42.059 0.108 0.000 1.127 37 L HN 0.035 nan 8.230 nan 0.000 0.492 38 D N 2.317 122.737 120.400 0.034 0.000 2.360 38 D HA 0.134 4.774 4.640 0.000 0.000 0.242 38 D C 0.902 177.218 176.300 0.027 0.000 1.184 38 D CA -0.024 53.991 54.000 0.025 0.000 0.930 38 D CB 0.964 41.775 40.800 0.018 0.000 1.161 38 D HN 0.506 nan 8.370 nan 0.000 0.447 39 A N 0.956 123.786 122.820 0.017 0.000 1.940 39 A HA -0.034 4.286 4.320 0.000 0.000 0.219 39 A C 2.176 179.771 177.584 0.018 0.000 1.176 39 A CA 2.536 54.580 52.037 0.012 0.000 0.631 39 A CB -1.236 17.767 19.000 0.004 0.000 0.814 39 A HN 0.733 nan 8.150 nan 0.000 0.446 40 A N -1.164 121.668 122.820 0.020 0.000 1.898 40 A HA -0.043 4.277 4.320 0.000 0.000 0.216 40 A C 2.306 179.912 177.584 0.036 0.000 1.181 40 A CA 2.187 54.237 52.037 0.023 0.000 0.620 40 A CB -1.240 17.772 19.000 0.020 0.000 0.819 40 A HN 0.426 nan 8.150 nan 0.000 0.442 41 T N -0.133 114.448 114.554 0.046 0.000 2.652 41 T HA -0.149 4.201 4.350 0.000 0.000 0.267 41 T C 1.884 176.636 174.700 0.087 0.000 1.039 41 T CA 1.763 63.904 62.100 0.069 0.000 1.153 41 T CB -0.518 68.392 68.868 0.070 0.000 0.863 41 T HN 0.144 nan 8.240 nan 0.000 0.428 42 V N 1.541 121.500 119.914 0.074 0.000 2.343 42 V HA -0.180 3.940 4.120 0.000 0.000 0.247 42 V C 2.554 178.677 176.094 0.049 0.000 1.051 42 V CA 2.060 64.402 62.300 0.071 0.000 1.036 42 V CB -0.605 31.238 31.823 0.033 0.000 0.654 42 V HN 0.604 nan 8.190 nan 0.000 0.451 43 E N 0.510 120.730 120.200 0.032 0.000 2.106 43 E HA -0.184 4.166 4.350 0.000 0.000 0.192 43 E C 2.175 178.794 176.600 0.031 0.000 0.984 43 E CA 1.273 57.685 56.400 0.020 0.000 0.806 43 E CB -0.209 29.497 29.700 0.010 0.000 0.750 43 E HN 0.540 nan 8.360 nan 0.000 0.458 44 A N 1.158 124.005 122.820 0.045 0.000 1.969 44 A HA -0.094 4.226 4.320 0.000 0.000 0.218 44 A C 2.156 179.783 177.584 0.072 0.000 1.169 44 A CA 1.008 53.074 52.037 0.049 0.000 0.635 44 A CB -0.502 18.529 19.000 0.052 0.000 0.810 44 A HN 0.347 nan 8.150 nan 0.000 0.445 45 I N -0.631 120.004 120.570 0.109 0.000 2.252 45 I HA -0.256 3.914 4.170 0.000 0.000 0.245 45 I C 2.701 178.880 176.117 0.102 0.000 1.102 45 I CA 1.108 62.505 61.300 0.161 0.000 1.385 45 I CB -0.283 37.872 38.000 0.259 0.000 1.064 45 I HN 0.353 nan 8.210 nan 0.000 0.414 46 Q N 0.481 120.316 119.800 0.059 0.000 2.119 46 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 46 Q C 2.441 178.448 176.000 0.013 0.000 0.972 46 Q CA 1.723 57.540 55.803 0.023 0.000 0.847 46 Q CB -0.290 28.448 28.738 0.000 0.000 0.903 46 Q HN 0.559 nan 8.270 nan 0.000 0.433 47 A N 0.931 123.758 122.820 0.012 0.000 1.930 47 A HA -0.039 4.281 4.320 0.000 0.000 0.217 47 A C 2.292 179.865 177.584 -0.019 0.000 1.175 47 A CA 1.686 53.715 52.037 -0.012 0.000 0.627 47 A CB -0.514 18.480 19.000 -0.009 0.000 0.815 47 A HN 0.353 nan 8.150 nan 0.000 0.443 48 A N -0.637 122.200 122.820 0.029 0.000 1.929 48 A HA 0.058 4.378 4.320 0.000 0.000 0.216 48 A C 2.092 179.714 177.584 0.062 0.000 1.176 48 A CA 1.566 53.659 52.037 0.094 0.000 0.628 48 A CB -0.524 18.540 19.000 0.108 0.000 0.816 48 A HN 0.617 nan 8.150 nan 0.000 0.444 49 L N -0.067 121.171 121.223 0.025 0.000 2.017 49 L HA -0.090 4.250 4.340 0.000 0.000 0.208 49 L C 2.361 179.217 176.870 -0.023 0.000 1.073 49 L CA 1.911 56.752 54.840 0.001 0.000 0.745 49 L CB -0.566 41.500 42.059 0.012 0.000 0.894 49 L HN 0.140 nan 8.230 nan 0.000 0.432 50 V N -0.068 119.818 119.914 -0.047 0.000 2.343 50 V HA -0.264 3.856 4.120 0.000 0.000 0.247 50 V C 2.777 178.768 176.094 -0.171 0.000 1.051 50 V CA 2.065 64.299 62.300 -0.111 0.000 1.036 50 V CB -0.717 31.021 31.823 -0.141 0.000 0.654 50 V HN 0.534 nan 8.190 nan 0.000 0.451 51 R N -1.079 119.295 120.500 -0.210 0.000 2.090 51 R HA -0.104 4.236 4.340 0.000 0.000 0.228 51 R C 2.175 178.232 176.300 -0.405 0.000 1.110 51 R CA 1.479 57.364 56.100 -0.357 0.000 0.973 51 R CB -0.084 29.911 30.300 -0.509 0.000 0.869 51 R HN 0.585 nan 8.270 nan 0.000 0.440 52 H N -1.085 117.943 119.070 -0.071 0.000 2.874 52 H HA 0.258 4.814 4.556 0.000 0.000 0.264 52 H C 0.580 175.860 175.328 -0.080 0.000 1.007 52 H CA 0.503 56.508 56.048 -0.072 0.000 1.207 52 H CB 1.069 30.773 29.762 -0.097 0.000 1.487 52 H HN 0.039 nan 8.280 nan 0.000 0.505 53 K N -0.505 119.903 120.400 0.013 0.000 3.467 53 K HA -0.157 4.163 4.320 0.000 0.000 0.375 53 K C -0.035 176.535 176.600 -0.050 0.000 0.589 53 K CA 1.210 57.506 56.287 0.014 0.000 1.651 53 K CB -0.918 31.617 32.500 0.058 0.000 1.135 53 K HN 0.175 nan 8.250 nan 0.000 0.459 54 V N 1.171 120.955 119.914 -0.217 0.000 2.808 54 V HA 0.722 4.842 4.120 0.000 0.000 0.308 54 V C -1.414 174.211 176.094 -0.782 0.000 1.099 54 V CA -0.519 61.430 62.300 -0.585 0.000 0.920 54 V CB 1.530 32.671 31.823 -1.136 0.000 1.014 54 V HN 0.289 nan 8.190 nan 0.000 0.425 55 I N 2.776 122.814 120.570 -0.887 0.000 2.785 55 I HA 0.766 4.936 4.170 0.000 0.000 0.302 55 I C -1.590 173.828 176.117 -1.164 0.000 1.069 55 I CA -0.753 60.025 61.300 -0.869 0.000 1.045 55 I CB 2.379 40.125 38.000 -0.424 0.000 1.236 55 I HN 0.470 nan 8.210 nan 0.000 0.429 56 F N 3.256 122.807 119.950 -0.665 0.000 2.540 56 F HA 0.660 5.187 4.527 0.000 0.000 0.317 56 F C -0.952 174.469 175.800 -0.631 0.000 1.104 56 F CA -0.580 56.992 58.000 -0.712 0.000 0.913 56 F CB 1.956 40.175 39.000 -1.303 0.000 1.170 56 F HN 0.225 nan 8.300 nan 0.000 0.450 57 F N 2.320 122.245 119.950 -0.041 0.000 2.507 57 F HA 0.611 5.138 4.527 0.000 0.000 0.328 57 F C 0.094 175.953 175.800 0.099 0.000 1.136 57 F CA -0.973 57.041 58.000 0.023 0.000 0.930 57 F CB 1.551 40.537 39.000 -0.024 0.000 1.166 57 F HN 0.276 nan 8.300 nan 0.000 0.436 58 R N 0.675 121.347 120.500 0.287 0.000 2.674 58 R HA 0.659 4.999 4.340 0.000 0.000 0.266 58 R C 0.651 177.078 176.300 0.213 0.000 1.016 58 R CA -0.544 55.720 56.100 0.272 0.000 1.062 58 R CB 1.322 31.771 30.300 0.249 0.000 1.142 58 R HN 0.893 nan 8.270 nan 0.000 0.517 59 G N 1.143 110.051 108.800 0.179 0.000 2.160 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 59 G C 0.061 175.047 174.900 0.144 0.000 1.022 59 G CA -0.166 45.019 45.100 0.142 0.000 0.741 59 G HN 0.467 nan 8.290 nan 0.000 0.508 60 Q N 0.800 120.650 119.800 0.082 0.000 3.122 60 Q HA 0.182 4.522 4.340 0.000 0.000 0.360 60 Q C 1.868 177.655 176.000 -0.354 0.000 1.300 60 Q CA 0.734 56.459 55.803 -0.130 0.000 0.982 60 Q CB -0.129 28.509 28.738 -0.167 0.000 1.534 60 Q HN 0.752 nan 8.270 nan 0.000 0.474 61 T N -3.204 111.291 114.554 -0.100 0.000 3.055 61 T HA -0.118 4.232 4.350 0.000 0.000 0.265 61 T C 1.442 176.091 174.700 -0.085 0.000 1.111 61 T CA 1.022 63.088 62.100 -0.056 0.000 1.118 61 T CB -0.249 68.644 68.868 0.041 0.000 0.909 61 T HN 0.545 nan 8.240 nan 0.000 0.501 62 H N 0.235 119.310 119.070 0.009 0.000 2.547 62 H HA 0.216 4.772 4.556 0.000 0.000 0.272 62 H C 0.816 176.141 175.328 -0.005 0.000 0.989 62 H CA -0.193 55.855 56.048 0.000 0.000 1.214 62 H CB -0.388 29.369 29.762 -0.009 0.000 1.389 62 H HN 0.346 nan 8.280 nan 0.000 0.577 63 L N 4.499 125.372 121.223 -0.583 0.000 2.334 63 L HA 0.152 4.492 4.340 0.000 0.000 0.286 63 L C -0.443 176.352 176.870 -0.126 0.000 1.108 63 L CA -0.533 54.113 54.840 -0.322 0.000 0.875 63 L CB 0.182 41.987 42.059 -0.422 0.000 1.246 63 L HN 0.274 nan 8.230 nan 0.000 0.439 64 D N 1.002 121.379 120.400 -0.038 0.000 2.511 64 D HA 0.146 4.786 4.640 0.000 0.000 0.276 64 D C 0.526 176.830 176.300 0.007 0.000 1.220 64 D CA -0.385 53.608 54.000 -0.012 0.000 1.077 64 D CB 0.547 41.350 40.800 0.005 0.000 1.126 64 D HN 0.331 nan 8.370 nan 0.000 0.583 65 D N -0.951 119.458 120.400 0.015 0.000 2.117 65 D HA -0.146 4.494 4.640 0.000 0.000 0.197 65 D C 1.883 178.207 176.300 0.040 0.000 0.987 65 D CA 1.426 55.441 54.000 0.026 0.000 0.829 65 D CB -0.196 40.617 40.800 0.021 0.000 0.961 65 D HN 0.362 nan 8.370 nan 0.000 0.460 66 Q N 0.272 120.094 119.800 0.037 0.000 2.079 66 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 66 Q C 2.213 178.250 176.000 0.062 0.000 0.974 66 Q CA 0.927 56.758 55.803 0.046 0.000 0.840 66 Q CB -0.468 28.291 28.738 0.035 0.000 0.898 66 Q HN 0.074 nan 8.270 nan 0.000 0.430 67 S N -0.225 115.511 115.700 0.059 0.000 2.383 67 S HA -0.209 4.261 4.470 0.000 0.000 0.227 67 S C 1.889 176.553 174.600 0.108 0.000 1.026 67 S CA 1.326 59.571 58.200 0.076 0.000 0.981 67 S CB -0.104 63.134 63.200 0.064 0.000 0.818 67 S HN 0.473 nan 8.310 nan 0.000 0.472 68 Q N 0.464 120.317 119.800 0.088 0.000 2.050 68 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 68 Q C 2.121 178.212 176.000 0.151 0.000 0.980 68 Q CA 1.859 57.738 55.803 0.127 0.000 0.840 68 Q CB -0.306 28.480 28.738 0.079 0.000 0.898 68 Q HN 0.704 nan 8.270 nan 0.000 0.424 69 E N -0.938 119.326 120.200 0.107 0.000 2.077 69 E HA -0.158 4.192 4.350 0.000 0.000 0.193 69 E C 1.827 178.469 176.600 0.071 0.000 0.989 69 E CA 1.220 57.679 56.400 0.099 0.000 0.800 69 E CB -0.319 29.459 29.700 0.130 0.000 0.746 69 E HN 0.539 nan 8.360 nan 0.000 0.452 70 G N 0.252 109.104 108.800 0.087 0.000 2.408 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 70 G C 1.325 176.264 174.900 0.065 0.000 1.150 70 G CA 0.595 45.734 45.100 0.066 0.000 0.776 70 G HN 0.377 nan 8.290 nan 0.000 0.542 71 F N 2.704 122.636 119.950 -0.031 0.000 2.095 71 F HA 0.032 4.559 4.527 0.000 0.000 0.298 71 F C 2.713 178.468 175.800 -0.075 0.000 1.104 71 F CA 1.207 59.172 58.000 -0.058 0.000 1.232 71 F CB -0.584 38.369 39.000 -0.079 0.000 0.987 71 F HN 0.228 nan 8.300 nan 0.000 0.475 72 A N 0.512 123.111 122.820 -0.369 0.000 1.927 72 A HA -0.295 4.025 4.320 0.000 0.000 0.220 72 A C 2.265 179.595 177.584 -0.423 0.000 1.185 72 A CA 2.288 54.040 52.037 -0.476 0.000 0.639 72 A CB -0.891 17.983 19.000 -0.209 0.000 0.820 72 A HN 0.530 nan 8.150 nan 0.000 0.451 73 K N -0.469 119.768 120.400 -0.273 0.000 2.283 73 K HA 0.053 4.373 4.320 0.000 0.000 0.202 73 K C 1.581 178.050 176.600 -0.218 0.000 1.048 73 K CA 0.933 57.091 56.287 -0.216 0.000 0.948 73 K CB -0.299 32.128 32.500 -0.123 0.000 0.742 73 K HN 0.521 nan 8.250 nan 0.000 0.458 74 L N 0.588 121.653 121.223 -0.263 0.000 2.362 74 L HA -0.120 4.220 4.340 0.000 0.000 0.219 74 L C 1.803 178.520 176.870 -0.255 0.000 1.134 74 L CA 0.786 55.493 54.840 -0.221 0.000 0.807 74 L CB -0.237 41.709 42.059 -0.187 0.000 0.927 74 L HN 0.196 nan 8.230 nan 0.000 0.447 75 L N -1.437 119.569 121.223 -0.361 0.000 2.463 75 L HA 0.320 4.660 4.340 0.000 0.000 0.219 75 L C 1.016 177.752 176.870 -0.222 0.000 1.088 75 L CA 0.390 55.051 54.840 -0.298 0.000 0.849 75 L CB 0.097 41.924 42.059 -0.387 0.000 1.012 75 L HN 0.338 nan 8.230 nan 0.000 0.468 76 G N -0.600 108.063 108.800 -0.228 0.000 2.335 76 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 76 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 76 G C -1.638 173.134 174.900 -0.214 0.000 1.261 76 G CA -0.004 44.980 45.100 -0.194 0.000 0.871 76 G HN -0.108 nan 8.290 nan 0.000 0.491 77 E N 0.688 120.762 120.200 -0.210 0.000 2.081 77 E HA 0.748 5.098 4.350 0.000 0.000 0.276 77 E C -2.741 173.664 176.600 -0.326 0.000 0.950 77 E CA -1.741 54.512 56.400 -0.245 0.000 0.776 77 E CB 1.063 30.656 29.700 -0.178 0.000 1.094 77 E HN 0.438 nan 8.360 nan 0.000 0.402 78 P HA 0.185 nan 4.420 nan 0.000 0.269 78 P C -0.449 176.532 177.300 -0.532 0.000 1.215 78 P CA -0.388 62.337 63.100 -0.626 0.000 0.780 78 P CB 1.104 32.133 31.700 -1.117 0.000 0.898 79 V N 2.006 121.782 119.914 -0.230 0.000 2.427 79 V HA 0.543 4.663 4.120 0.000 0.000 0.286 79 V C 0.718 176.913 176.094 0.169 0.000 1.034 79 V CA -0.651 61.625 62.300 -0.040 0.000 0.893 79 V CB 0.797 32.612 31.823 -0.014 0.000 0.982 79 V HN 0.683 nan 8.190 nan 0.000 0.452 86 V N -1.002 118.915 119.914 0.006 0.000 3.093 86 V HA 0.738 4.858 4.120 0.000 0.000 0.320 86 V C 0.305 176.401 176.094 0.003 0.000 1.093 86 V CA -0.962 61.342 62.300 0.007 0.000 1.016 86 V CB 1.716 33.530 31.823 -0.014 0.000 1.096 86 V HN 0.212 nan 8.190 nan 0.000 0.452 87 V N 2.243 122.163 119.914 0.009 0.000 2.540 87 V HA 0.071 4.191 4.120 0.000 0.000 0.297 87 V C 0.265 176.356 176.094 -0.004 0.000 1.024 87 V CA 0.182 62.486 62.300 0.007 0.000 1.105 87 V CB -0.184 31.648 31.823 0.015 0.000 0.938 87 V HN 1.005 nan 8.190 nan 0.000 0.482 88 D N 4.152 124.550 120.400 -0.004 0.000 2.583 88 D HA 0.285 4.925 4.640 0.000 0.000 0.232 88 D C 1.199 177.493 176.300 -0.010 0.000 1.128 88 D CA 1.702 55.697 54.000 -0.009 0.000 0.859 88 D CB 0.563 41.360 40.800 -0.005 0.000 1.169 88 D HN 0.980 nan 8.370 nan 0.000 0.481 89 G N 1.212 110.001 108.800 -0.017 0.000 2.176 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 89 G C 0.513 175.400 174.900 -0.021 0.000 0.979 89 G CA 0.651 45.742 45.100 -0.015 0.000 0.641 89 G HN 0.898 nan 8.290 nan 0.000 0.530 90 T N -3.870 110.663 114.554 -0.034 0.000 2.888 90 T HA 0.752 5.102 4.350 0.000 0.000 0.288 90 T C 0.644 175.268 174.700 -0.127 0.000 1.063 90 T CA -0.026 62.046 62.100 -0.047 0.000 1.010 90 T CB 2.405 71.270 68.868 -0.006 0.000 1.214 90 T HN 0.171 nan 8.240 nan 0.000 0.533 91 R N -1.140 119.212 120.500 -0.246 0.000 2.279 91 R HA 0.260 4.600 4.340 0.000 0.000 0.195 91 R C 0.296 176.217 176.300 -0.630 0.000 0.905 91 R CA 0.181 55.958 56.100 -0.537 0.000 1.044 91 R CB 0.350 30.125 30.300 -0.876 0.000 1.056 91 R HN 0.754 nan 8.270 nan 0.000 0.535 92 Y N -1.034 119.266 120.300 0.000 0.000 2.563 92 Y HA 0.247 4.797 4.550 0.000 0.000 0.250 92 Y C -0.384 175.519 175.900 0.005 0.000 1.126 92 Y CA -0.804 57.295 58.100 -0.001 0.000 1.231 92 Y CB 0.643 39.095 38.460 -0.013 0.000 1.288 92 Y HN -0.083 nan 8.280 nan 0.000 0.537 93 L N 2.034 123.331 121.223 0.123 0.000 2.313 93 L HA 0.393 4.733 4.340 0.000 0.000 0.282 93 L C -0.692 176.219 176.870 0.068 0.000 1.092 93 L CA -0.210 54.684 54.840 0.091 0.000 0.831 93 L CB 0.260 42.358 42.059 0.066 0.000 1.159 93 L HN 0.044 nan 8.230 nan 0.000 0.442 94 L N 4.818 126.086 121.223 0.074 0.000 2.317 94 L HA 0.472 4.812 4.340 0.000 0.000 0.281 94 L C -0.155 176.750 176.870 0.058 0.000 1.024 94 L CA -0.568 54.313 54.840 0.068 0.000 0.810 94 L CB 1.753 43.864 42.059 0.085 0.000 1.240 94 L HN 0.632 nan 8.230 nan 0.000 0.427 95 Q N 3.339 123.167 119.800 0.046 0.000 2.257 95 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 95 Q C -1.551 174.473 176.000 0.041 0.000 0.920 95 Q CA -0.651 55.172 55.803 0.034 0.000 0.927 95 Q CB 1.208 29.960 28.738 0.023 0.000 1.229 95 Q HN 0.403 nan 8.270 nan 0.000 0.433 96 L N 3.980 125.223 121.223 0.033 0.000 2.333 96 L HA 0.533 4.873 4.340 0.000 0.000 0.280 96 L C -0.307 176.574 176.870 0.017 0.000 1.004 96 L CA -0.388 54.476 54.840 0.040 0.000 0.820 96 L CB 1.362 43.459 42.059 0.062 0.000 1.247 96 L HN 0.800 nan 8.230 nan 0.000 0.416 104 A N 2.526 125.302 122.820 -0.073 0.000 3.257 104 A HA 0.156 4.476 4.320 0.000 0.000 0.308 104 A C -0.068 177.317 177.584 -0.331 0.000 1.175 104 A CA -0.603 51.356 52.037 -0.130 0.000 1.018 104 A CB -0.390 18.600 19.000 -0.016 0.000 1.088 104 A HN 0.585 nan 8.150 nan 0.000 0.567 105 N N 0.630 119.051 118.700 -0.464 0.000 3.331 105 N HA 0.177 4.917 4.740 0.000 0.000 0.303 105 N C -0.662 174.202 175.510 -1.077 0.000 1.326 105 N CA 0.153 52.607 53.050 -0.993 0.000 1.207 105 N CB 0.441 38.595 38.487 -0.554 0.000 1.477 105 N HN 0.141 nan 8.380 nan 0.000 0.541 106 S N 0.433 115.591 115.700 -0.905 0.000 2.562 106 S HA 0.340 4.810 4.470 0.000 0.000 0.274 106 S C -1.562 172.979 174.600 -0.098 0.000 1.160 106 S CA -0.850 57.193 58.200 -0.260 0.000 0.933 106 S CB 0.350 63.593 63.200 0.072 0.000 1.100 106 S HN 0.389 nan 8.310 nan 0.000 0.468 107 W N 6.020 127.404 121.300 0.140 0.000 2.253 107 W HA 0.446 5.106 4.660 0.000 0.000 0.322 107 W C 0.965 177.361 176.519 -0.204 0.000 1.342 107 W CA 0.453 57.811 57.345 0.023 0.000 1.218 107 W CB 0.494 29.994 29.460 0.067 0.000 1.205 107 W HN 0.676 nan 8.180 nan 0.000 0.551 108 H N -0.036 118.899 119.070 -0.226 0.000 3.037 108 H HA 0.383 4.939 4.556 0.000 0.000 0.336 108 H C -1.331 173.903 175.328 -0.156 0.000 1.323 108 H CA -1.061 54.742 56.048 -0.408 0.000 1.159 108 H CB 0.635 29.668 29.762 -1.214 0.000 1.882 108 H HN 0.104 nan 8.280 nan 0.000 0.535 109 T N 1.933 116.488 114.554 0.002 0.000 2.909 109 T HA 0.146 4.497 4.350 0.000 0.000 0.286 109 T C -0.210 174.637 174.700 0.246 0.000 1.002 109 T CA -0.565 61.575 62.100 0.066 0.000 1.074 109 T CB 0.695 69.560 68.868 -0.005 0.000 0.984 109 T HN 0.387 nan 8.240 nan 0.000 0.495 110 D N 2.203 122.787 120.400 0.306 0.000 2.383 110 D HA 0.169 4.809 4.640 0.000 0.000 0.252 110 D C 0.905 177.261 176.300 0.094 0.000 1.166 110 D CA 0.110 54.364 54.000 0.423 0.000 0.879 110 D CB 0.728 41.806 40.800 0.464 0.000 1.164 110 D HN 0.465 nan 8.370 nan 0.000 0.462 111 V N 2.036 121.936 119.914 -0.023 0.000 4.654 111 V HA -0.309 3.811 4.120 0.000 0.000 0.261 111 V C 1.747 177.331 176.094 -0.850 0.000 0.471 111 V CA 1.637 63.512 62.300 -0.709 0.000 0.802 111 V CB -2.896 28.672 31.823 -0.425 0.000 0.768 111 V HN 0.803 nan 8.190 nan 0.000 1.286 112 T N -2.372 111.812 114.554 -0.616 0.000 3.160 112 T HA 0.023 4.373 4.350 0.000 0.000 0.257 112 T C 1.041 175.645 174.700 -0.161 0.000 1.147 112 T CA 1.147 62.918 62.100 -0.549 0.000 1.064 112 T CB -0.552 67.989 68.868 -0.545 0.000 0.949 112 T HN 0.996 nan 8.240 nan 0.000 0.526 113 F N 2.016 121.878 119.950 -0.147 0.000 2.699 113 F HA 0.420 4.947 4.527 0.000 0.000 0.298 113 F C 0.598 176.423 175.800 0.042 0.000 1.154 113 F CA -1.087 56.910 58.000 -0.006 0.000 1.457 113 F CB -1.139 37.785 39.000 -0.127 0.000 1.106 113 F HN 0.182 nan 8.300 nan 0.000 0.585 114 V N -1.753 118.048 119.914 -0.188 0.000 3.193 114 V HA 0.426 4.546 4.120 0.000 0.000 0.320 114 V C 1.048 177.225 176.094 0.138 0.000 1.112 114 V CA -0.726 61.574 62.300 -0.000 0.000 1.026 114 V CB 1.703 33.480 31.823 -0.076 0.000 1.128 114 V HN 0.153 nan 8.190 nan 0.000 0.452 115 E N 1.244 121.496 120.200 0.087 0.000 2.033 115 E HA 0.207 4.557 4.350 0.000 0.000 0.189 115 E C 1.019 177.683 176.600 0.108 0.000 0.979 115 E CA 1.002 57.455 56.400 0.088 0.000 0.802 115 E CB 0.079 29.791 29.700 0.021 0.000 0.763 115 E HN 0.993 nan 8.360 nan 0.000 0.449 116 A N 1.191 124.016 122.820 0.008 0.000 2.801 116 A HA 0.305 4.625 4.320 0.000 0.000 0.344 116 A C -0.755 176.762 177.584 -0.112 0.000 1.322 116 A CA -0.698 51.271 52.037 -0.113 0.000 0.913 116 A CB -0.518 18.423 19.000 -0.099 0.000 1.140 116 A HN 0.327 nan 8.150 nan 0.000 0.487 117 Y N 0.258 120.516 120.300 -0.071 0.000 2.295 117 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 117 Y C -2.686 173.160 175.900 -0.090 0.000 1.311 117 Y CA -3.524 54.508 58.100 -0.114 0.000 1.430 117 Y CB -0.573 37.792 38.460 -0.158 0.000 1.339 117 Y HN 0.289 nan 8.280 nan 0.000 0.552 118 P HA 0.025 nan 4.420 nan 0.000 0.267 118 P C -0.174 177.143 177.300 0.029 0.000 1.200 118 P CA -0.030 63.095 63.100 0.041 0.000 0.772 118 P CB 0.718 32.451 31.700 0.054 0.000 0.855 119 K N 1.809 122.159 120.400 -0.083 0.000 2.305 119 K HA 0.350 4.670 4.320 0.000 0.000 0.199 119 K C 0.365 176.922 176.600 -0.071 0.000 1.047 119 K CA 0.347 56.578 56.287 -0.093 0.000 0.976 119 K CB 0.281 32.693 32.500 -0.146 0.000 0.765 119 K HN 0.402 nan 8.250 nan 0.000 0.474 120 A N 0.238 122.973 122.820 -0.143 0.000 2.608 120 A HA 0.591 4.911 4.320 0.000 0.000 0.292 120 A C -1.392 175.921 177.584 -0.451 0.000 1.066 120 A CA -0.872 50.984 52.037 -0.302 0.000 0.676 120 A CB 1.782 20.629 19.000 -0.255 0.000 1.277 120 A HN 0.101 nan 8.150 nan 0.000 0.413 121 S N -0.498 114.671 115.700 -0.885 0.000 2.599 121 S HA 0.781 5.252 4.470 0.000 0.000 0.287 121 S C -1.026 173.146 174.600 -0.713 0.000 1.105 121 S CA -0.357 57.358 58.200 -0.809 0.000 0.899 121 S CB 1.396 63.979 63.200 -1.028 0.000 1.100 121 S HN 0.570 nan 8.310 nan 0.000 0.482 122 I N 2.260 122.629 120.570 -0.335 0.000 2.382 122 I HA 0.470 4.641 4.170 0.000 0.000 0.286 122 I C -1.258 174.876 176.117 0.029 0.000 1.002 122 I CA -0.395 60.852 61.300 -0.088 0.000 1.135 122 I CB 1.501 39.507 38.000 0.010 0.000 1.288 122 I HN 0.345 nan 8.210 nan 0.000 0.448 123 L N 7.358 128.705 121.223 0.206 0.000 2.356 123 L HA 0.591 4.931 4.340 0.000 0.000 0.277 123 L C -0.609 176.441 176.870 0.300 0.000 0.996 123 L CA -0.270 54.752 54.840 0.303 0.000 0.822 123 L CB 1.372 43.796 42.059 0.607 0.000 1.256 123 L HN 0.554 nan 8.230 nan 0.000 0.413 124 R N 2.720 123.305 120.500 0.143 0.000 2.514 124 R HA 0.549 4.889 4.340 0.000 0.000 0.301 124 R C -0.907 175.379 176.300 -0.023 0.000 0.962 124 R CA -0.439 55.732 56.100 0.118 0.000 0.882 124 R CB 1.781 32.118 30.300 0.061 0.000 1.143 124 R HN 0.706 nan 8.270 nan 0.000 0.452 125 S N 2.657 118.366 115.700 0.015 0.000 2.465 125 S HA 0.175 4.645 4.470 0.000 0.000 0.279 125 S C 0.827 175.419 174.600 -0.014 0.000 1.201 125 S CA -0.730 57.410 58.200 -0.100 0.000 1.053 125 S CB 1.174 64.411 63.200 0.062 0.000 0.953 125 S HN 0.472 nan 8.310 nan 0.000 0.488 126 V N 5.393 125.274 119.914 -0.055 0.000 2.436 126 V HA 0.209 4.330 4.120 0.000 0.000 0.240 126 V C 0.222 176.303 176.094 -0.021 0.000 1.040 126 V CA 0.581 62.865 62.300 -0.026 0.000 1.052 126 V CB 0.140 31.946 31.823 -0.029 0.000 0.707 126 V HN 0.702 nan 8.190 nan 0.000 0.469 127 V N 0.485 120.370 119.914 -0.048 0.000 2.577 127 V HA 0.828 4.948 4.120 0.000 0.000 0.303 127 V C -0.476 175.578 176.094 -0.068 0.000 1.042 127 V CA -0.474 61.804 62.300 -0.038 0.000 0.872 127 V CB 1.367 33.170 31.823 -0.032 0.000 0.998 127 V HN 0.324 nan 8.190 nan 0.000 0.423 128 A N 6.284 129.084 122.820 -0.033 0.000 2.304 128 A HA 0.907 5.227 4.320 0.000 0.000 0.314 128 A C -2.707 174.857 177.584 -0.034 0.000 1.187 128 A CA -1.721 50.295 52.037 -0.035 0.000 0.810 128 A CB 0.960 20.001 19.000 0.068 0.000 1.183 128 A HN 0.654 nan 8.150 nan 0.000 0.487 129 P HA 0.116 nan 4.420 nan 0.000 0.263 129 P C 1.042 178.342 177.300 0.001 0.000 1.175 129 P CA 0.677 63.754 63.100 -0.038 0.000 0.761 129 P CB 0.868 32.518 31.700 -0.083 0.000 0.794 130 A N 2.631 125.461 122.820 0.017 0.000 1.972 130 A HA -0.013 4.307 4.320 0.000 0.000 0.219 130 A C 0.893 178.488 177.584 0.019 0.000 1.169 130 A CA 1.731 53.778 52.037 0.017 0.000 0.635 130 A CB -0.562 18.449 19.000 0.018 0.000 0.810 130 A HN 0.622 nan 8.150 nan 0.000 0.446 131 S N -2.883 112.838 115.700 0.036 0.000 2.540 131 S HA 0.642 5.112 4.470 0.000 0.000 0.275 131 S C -0.029 174.618 174.600 0.079 0.000 1.123 131 S CA 0.134 58.358 58.200 0.040 0.000 0.907 131 S CB 1.279 64.499 63.200 0.033 0.000 1.081 131 S HN 2.171 nan 8.310 nan 0.000 0.476 132 G N 0.895 109.742 108.800 0.079 0.000 2.685 132 G HA2 0.387 4.347 3.960 0.000 0.000 0.387 132 G HA3 0.387 4.347 3.960 0.000 0.000 0.387 132 G C 0.691 175.656 174.900 0.108 0.000 1.324 132 G CA 0.441 45.623 45.100 0.138 0.000 0.878 132 G HN 2.594 nan 8.290 nan 0.000 0.527 133 G N -1.295 107.604 108.800 0.165 0.000 2.159 133 G HA2 -0.054 3.906 3.960 0.000 0.000 0.227 133 G HA3 -0.054 3.906 3.960 0.000 0.000 0.227 133 G C 0.142 175.136 174.900 0.156 0.000 0.986 133 G CA 1.110 46.176 45.100 -0.056 0.000 0.651 133 G HN 1.345 nan 8.290 nan 0.000 0.523 134 D N 0.740 121.266 120.400 0.210 0.000 2.361 134 D HA 0.530 5.170 4.640 0.000 0.000 0.239 134 D C 0.674 177.138 176.300 0.273 0.000 1.200 134 D CA 0.835 54.989 54.000 0.255 0.000 0.915 134 D CB 0.696 41.566 40.800 0.117 0.000 1.170 134 D HN 0.107 nan 8.370 nan 0.000 0.444 135 T N 0.069 114.789 114.554 0.276 0.000 2.863 135 T HA 0.549 4.899 4.350 0.000 0.000 0.285 135 T C -0.482 174.101 174.700 -0.195 0.000 1.009 135 T CA -0.688 61.399 62.100 -0.022 0.000 0.989 135 T CB 1.531 70.356 68.868 -0.072 0.000 1.004 135 T HN 0.009 nan 8.240 nan 0.000 0.455 136 V N 2.469 122.163 119.914 -0.367 0.000 2.604 136 V HA 0.560 4.680 4.120 0.000 0.000 0.305 136 V C -0.804 175.182 176.094 -0.180 0.000 1.043 136 V CA -1.034 61.210 62.300 -0.092 0.000 0.888 136 V CB 1.893 33.685 31.823 -0.051 0.000 0.995 136 V HN 0.781 nan 8.190 nan 0.000 0.429 137 W N 1.762 123.201 121.300 0.233 0.000 2.706 137 W HA 0.819 5.479 4.660 0.000 0.000 0.346 137 W C -0.151 176.546 176.519 0.297 0.000 1.071 137 W CA -0.772 56.720 57.345 0.244 0.000 1.206 137 W CB 2.498 32.014 29.460 0.092 0.000 1.413 137 W HN 0.652 nan 8.180 nan 0.000 0.542 138 A N 2.448 125.533 122.820 0.442 0.000 2.365 138 A HA 0.370 4.690 4.320 0.000 0.000 0.318 138 A C -0.640 177.033 177.584 0.148 0.000 1.091 138 A CA -0.721 51.404 52.037 0.145 0.000 0.763 138 A CB 1.383 20.250 19.000 -0.221 0.000 1.248 138 A HN 0.513 nan 8.150 nan 0.000 0.442 139 N N 1.690 120.447 118.700 0.094 0.000 2.469 139 N HA 0.115 4.855 4.740 0.000 0.000 0.239 139 N C 1.113 176.658 175.510 0.057 0.000 1.053 139 N CA 0.505 53.610 53.050 0.091 0.000 0.937 139 N CB 1.015 39.548 38.487 0.076 0.000 1.163 139 N HN 0.674 nan 8.380 nan 0.000 0.509 140 T N 0.244 114.841 114.554 0.071 0.000 3.072 140 T HA 0.048 4.398 4.350 0.000 0.000 0.266 140 T C 1.540 176.284 174.700 0.074 0.000 1.127 140 T CA 0.727 62.860 62.100 0.055 0.000 1.107 140 T CB 0.101 69.005 68.868 0.060 0.000 0.910 140 T HN 0.342 nan 8.240 nan 0.000 0.513 141 A N 1.565 124.427 122.820 0.071 0.000 1.903 141 A HA 0.580 4.900 4.320 0.000 0.000 0.213 141 A C 2.776 180.414 177.584 0.091 0.000 1.185 141 A CA 1.113 53.193 52.037 0.072 0.000 0.628 141 A CB -1.267 17.750 19.000 0.027 0.000 0.830 141 A HN 0.643 nan 8.150 nan 0.000 0.446 142 A N 0.172 123.028 122.820 0.060 0.000 1.902 142 A HA 0.130 4.450 4.320 0.000 0.000 0.217 142 A C 2.478 180.090 177.584 0.046 0.000 1.181 142 A CA 2.130 54.196 52.037 0.048 0.000 0.623 142 A CB -1.004 18.018 19.000 0.036 0.000 0.818 142 A HN 1.026 nan 8.150 nan 0.000 0.443 143 A N -1.423 121.425 122.820 0.048 0.000 1.902 143 A HA -0.137 4.183 4.320 0.000 0.000 0.217 143 A C 2.155 179.740 177.584 0.002 0.000 1.181 143 A CA 1.720 53.776 52.037 0.032 0.000 0.623 143 A CB -0.847 18.165 19.000 0.020 0.000 0.818 143 A HN 0.777 nan 8.150 nan 0.000 0.443 144 Y N 0.260 120.524 120.300 -0.061 0.000 2.145 144 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 144 Y C 2.541 178.392 175.900 -0.082 0.000 1.145 144 Y CA 2.267 60.321 58.100 -0.076 0.000 1.148 144 Y CB -0.164 38.267 38.460 -0.047 0.000 0.981 144 Y HN 0.287 nan 8.280 nan 0.000 0.507 145 Q N 0.672 120.508 119.800 0.060 0.000 2.170 145 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 145 Q C 1.983 177.901 176.000 -0.136 0.000 0.976 145 Q CA 1.914 57.701 55.803 -0.027 0.000 0.858 145 Q CB -0.518 28.258 28.738 0.063 0.000 0.907 145 Q HN 0.867 nan 8.270 nan 0.000 0.433 146 E N 0.105 120.233 120.200 -0.120 0.000 2.478 146 E HA -0.030 4.320 4.350 0.000 0.000 0.198 146 E C 0.157 176.619 176.600 -0.229 0.000 1.046 146 E CA -0.103 56.224 56.400 -0.122 0.000 0.870 146 E CB -0.174 29.501 29.700 -0.041 0.000 0.818 146 E HN 0.203 nan 8.360 nan 0.000 0.527 147 L N 2.288 123.284 121.223 -0.377 0.000 2.456 147 L HA 0.227 4.567 4.340 0.000 0.000 0.272 147 L C -1.998 174.695 176.870 -0.295 0.000 1.189 147 L CA -2.127 52.447 54.840 -0.445 0.000 0.846 147 L CB -0.062 41.687 42.059 -0.517 0.000 1.111 147 L HN -0.106 nan 8.230 nan 0.000 0.475 148 P HA 0.026 nan 4.420 nan 0.000 0.267 148 P C 0.738 177.947 177.300 -0.152 0.000 1.200 148 P CA 0.335 63.350 63.100 -0.142 0.000 0.772 148 P CB 0.563 32.206 31.700 -0.096 0.000 0.855 149 E N 4.012 124.145 120.200 -0.113 0.000 2.086 149 E HA -0.214 4.136 4.350 0.000 0.000 0.200 149 E C -0.690 175.862 176.600 -0.079 0.000 1.012 149 E CA 2.193 58.535 56.400 -0.098 0.000 0.812 149 E CB -2.911 26.756 29.700 -0.054 0.000 0.743 149 E HN 0.553 nan 8.360 nan 0.000 0.453 150 P HA -0.082 nan 4.420 nan 0.000 0.216 150 P C 1.588 178.860 177.300 -0.046 0.000 1.150 150 P CA 1.029 64.107 63.100 -0.036 0.000 0.837 150 P CB -0.019 31.665 31.700 -0.026 0.000 0.786 151 L N -0.449 120.725 121.223 -0.083 0.000 2.109 151 L HA -0.055 4.285 4.340 0.000 0.000 0.207 151 L C 2.301 179.092 176.870 -0.132 0.000 1.086 151 L CA 1.691 56.469 54.840 -0.102 0.000 0.760 151 L CB -0.839 41.138 42.059 -0.138 0.000 0.910 151 L HN -0.198 nan 8.230 nan 0.000 0.437 152 R N -0.382 119.991 120.500 -0.212 0.000 2.091 152 R HA -0.186 4.154 4.340 0.000 0.000 0.238 152 R C 2.092 178.387 176.300 -0.009 0.000 1.136 152 R CA 1.859 57.799 56.100 -0.267 0.000 0.959 152 R CB -0.423 29.608 30.300 -0.449 0.000 0.856 152 R HN 0.519 nan 8.270 nan 0.000 0.437 153 E N 0.574 120.772 120.200 -0.004 0.000 2.077 153 E HA -0.201 4.149 4.350 0.000 0.000 0.193 153 E C 1.967 178.607 176.600 0.068 0.000 0.989 153 E CA 0.928 57.359 56.400 0.051 0.000 0.800 153 E CB -0.123 29.597 29.700 0.033 0.000 0.746 153 E HN 0.107 nan 8.360 nan 0.000 0.452 154 L N 1.114 122.363 121.223 0.044 0.000 2.017 154 L HA -0.111 4.229 4.340 0.000 0.000 0.208 154 L C 2.228 179.148 176.870 0.083 0.000 1.073 154 L CA 2.110 56.988 54.840 0.063 0.000 0.745 154 L CB -0.726 41.352 42.059 0.033 0.000 0.894 154 L HN 0.032 nan 8.230 nan 0.000 0.432 155 A N -0.764 122.098 122.820 0.071 0.000 1.940 155 A HA -0.232 4.088 4.320 0.000 0.000 0.219 155 A C 1.912 179.578 177.584 0.138 0.000 1.176 155 A CA 1.837 53.937 52.037 0.105 0.000 0.631 155 A CB -0.932 18.149 19.000 0.136 0.000 0.814 155 A HN 0.568 nan 8.150 nan 0.000 0.446 156 D N -0.465 120.035 120.400 0.167 0.000 2.311 156 D HA -0.089 4.551 4.640 0.000 0.000 0.212 156 D C 1.613 177.992 176.300 0.132 0.000 0.972 156 D CA 1.216 55.300 54.000 0.140 0.000 0.887 156 D CB -0.084 40.804 40.800 0.146 0.000 0.915 156 D HN 0.564 nan 8.370 nan 0.000 0.497 157 K N -0.692 119.803 120.400 0.159 0.000 2.354 157 K HA 0.209 4.529 4.320 0.000 0.000 0.194 157 K C 0.596 177.383 176.600 0.311 0.000 1.038 157 K CA -0.095 56.327 56.287 0.224 0.000 1.052 157 K CB 0.906 33.523 32.500 0.196 0.000 0.861 157 K HN 0.034 nan 8.250 nan 0.000 0.535 158 L N 0.743 122.105 121.223 0.231 0.000 2.418 158 L HA 0.228 4.568 4.340 0.000 0.000 0.265 158 L C -0.634 176.376 176.870 0.234 0.000 1.143 158 L CA -0.495 54.513 54.840 0.280 0.000 0.809 158 L CB 0.425 42.585 42.059 0.169 0.000 1.124 158 L HN -0.013 nan 8.230 nan 0.000 0.456 159 W N 1.051 122.463 121.300 0.188 0.000 2.761 159 W HA 0.703 5.363 4.660 0.000 0.000 0.340 159 W C -0.356 176.295 176.519 0.219 0.000 1.072 159 W CA -0.300 57.162 57.345 0.195 0.000 1.215 159 W CB 1.905 31.461 29.460 0.160 0.000 1.420 159 W HN 0.430 nan 8.180 nan 0.000 0.519 160 A N 1.382 124.448 122.820 0.411 0.000 2.413 160 A HA 0.839 5.159 4.320 0.000 0.000 0.307 160 A C -1.590 176.251 177.584 0.429 0.000 1.087 160 A CA -0.773 51.477 52.037 0.356 0.000 0.750 160 A CB 1.232 20.385 19.000 0.256 0.000 1.296 160 A HN 0.367 nan 8.150 nan 0.000 0.423 161 V N 3.130 123.225 119.914 0.301 0.000 2.383 161 V HA 0.307 4.427 4.120 0.000 0.000 0.275 161 V C -0.170 176.097 176.094 0.288 0.000 1.036 161 V CA -0.247 62.232 62.300 0.298 0.000 0.889 161 V CB 0.653 32.592 31.823 0.192 0.000 0.985 161 V HN 0.858 nan 8.190 nan 0.000 0.459 162 H N 2.533 121.758 119.070 0.259 0.000 2.472 162 H HA 0.648 5.205 4.556 0.000 0.000 0.338 162 H C -0.306 175.196 175.328 0.289 0.000 1.133 162 H CA -0.286 55.955 56.048 0.321 0.000 1.216 162 H CB 2.218 32.228 29.762 0.413 0.000 1.497 162 H HN 0.638 nan 8.280 nan 0.000 0.500 163 S N 1.209 117.152 115.700 0.406 0.000 2.564 163 S HA 0.044 4.514 4.470 0.000 0.000 0.274 163 S C 0.487 175.165 174.600 0.130 0.000 1.124 163 S CA -0.953 57.385 58.200 0.229 0.000 0.869 163 S CB 0.971 64.246 63.200 0.125 0.000 1.105 163 S HN 0.856 nan 8.310 nan 0.000 0.472 164 N N 1.483 119.994 118.700 -0.314 0.000 2.398 164 N HA 0.148 4.888 4.740 0.000 0.000 0.188 164 N C 0.332 175.714 175.510 -0.213 0.000 1.122 164 N CA 0.661 53.363 53.050 -0.580 0.000 0.866 164 N CB -0.523 37.064 38.487 -1.501 0.000 0.970 164 N HN 0.772 nan 8.380 nan 0.000 0.462 192 Y N 1.047 121.327 120.300 -0.034 0.000 2.342 192 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 192 Y C 0.333 176.291 175.900 0.096 0.000 1.067 192 Y CA -1.587 56.557 58.100 0.075 0.000 1.128 192 Y CB 2.143 40.739 38.460 0.228 0.000 1.200 192 Y HN 0.861 nan 8.280 nan 0.000 0.464 193 E N 0.495 120.761 120.200 0.111 0.000 2.210 193 E HA 0.557 4.907 4.350 0.000 0.000 0.266 193 E C -1.066 175.614 176.600 0.133 0.000 0.883 193 E CA -0.440 56.044 56.400 0.139 0.000 0.761 193 E CB 2.020 31.781 29.700 0.103 0.000 1.156 193 E HN 0.747 nan 8.360 nan 0.000 0.412 194 T N 2.358 117.007 114.554 0.158 0.000 2.893 194 T HA 0.314 4.664 4.350 0.000 0.000 0.291 194 T C -0.878 173.855 174.700 0.056 0.000 1.028 194 T CA -0.810 61.310 62.100 0.033 0.000 0.995 194 T CB 1.366 70.180 68.868 -0.090 0.000 1.051 194 T HN 0.327 nan 8.240 nan 0.000 0.470 195 E N 2.248 122.474 120.200 0.043 0.000 2.134 195 E HA 0.319 4.669 4.350 0.000 0.000 0.278 195 E C -0.625 176.122 176.600 0.246 0.000 0.959 195 E CA -0.740 55.822 56.400 0.270 0.000 0.783 195 E CB 0.835 30.732 29.700 0.330 0.000 1.095 195 E HN 0.510 nan 8.360 nan 0.000 0.399 196 H N 2.606 121.871 119.070 0.324 0.000 2.622 196 H HA 0.313 4.869 4.556 0.000 0.000 0.363 196 H C -2.290 172.701 175.328 -0.560 0.000 1.151 196 H CA -2.288 53.718 56.048 -0.070 0.000 1.184 196 H CB 1.725 31.409 29.762 -0.130 0.000 1.643 196 H HN 0.349 nan 8.280 nan 0.000 0.531 197 P HA -0.043 nan 4.420 nan 0.000 0.268 197 P C 1.020 178.081 177.300 -0.399 0.000 1.205 197 P CA -0.031 62.301 63.100 -1.279 0.000 0.771 197 P CB 1.368 32.460 31.700 -1.014 0.000 0.858 198 V N 2.495 122.268 119.914 -0.236 0.000 2.626 198 V HA -0.119 4.001 4.120 0.000 0.000 0.252 198 V C 1.190 177.260 176.094 -0.041 0.000 1.067 198 V CA 1.451 63.733 62.300 -0.030 0.000 1.081 198 V CB -0.149 31.700 31.823 0.043 0.000 0.686 198 V HN 0.342 nan 8.190 nan 0.000 0.468 199 V N 1.105 120.953 119.914 -0.109 0.000 2.409 199 V HA 0.418 4.538 4.120 0.000 0.000 0.291 199 V C 0.036 176.025 176.094 -0.175 0.000 1.020 199 V CA -0.690 61.527 62.300 -0.138 0.000 0.848 199 V CB 1.625 33.358 31.823 -0.150 0.000 0.990 199 V HN 0.359 nan 8.190 nan 0.000 0.430 200 R N 3.781 124.191 120.500 -0.151 0.000 2.393 200 R HA 0.678 5.018 4.340 0.000 0.000 0.310 200 R C -1.349 174.879 176.300 -0.121 0.000 0.968 200 R CA -0.516 55.512 56.100 -0.120 0.000 0.867 200 R CB 1.869 32.128 30.300 -0.069 0.000 1.124 200 R HN 0.511 nan 8.270 nan 0.000 0.450 201 V N 5.244 125.100 119.914 -0.098 0.000 2.408 201 V HA 0.088 4.208 4.120 0.000 0.000 0.267 201 V C 0.543 176.627 176.094 -0.017 0.000 1.047 201 V CA -0.531 61.728 62.300 -0.069 0.000 0.937 201 V CB 0.654 32.443 31.823 -0.056 0.000 0.999 201 V HN 0.699 nan 8.190 nan 0.000 0.472 202 H N 9.263 128.282 119.070 -0.085 0.000 2.964 202 H HA 0.097 4.653 4.556 0.000 0.000 0.328 202 H C -1.555 173.735 175.328 -0.063 0.000 1.030 202 H CA -1.379 54.629 56.048 -0.067 0.000 1.445 202 H CB 1.918 31.647 29.762 -0.055 0.000 1.449 202 H HN 0.393 nan 8.280 nan 0.000 0.581 203 P HA -0.109 nan 4.420 nan 0.000 0.226 203 P C 1.183 178.523 177.300 0.067 0.000 1.153 203 P CA 0.736 63.807 63.100 -0.049 0.000 0.777 203 P CB 0.629 32.238 31.700 -0.151 0.000 0.794 204 I N -0.205 120.547 120.570 0.304 0.000 2.899 204 I HA -0.026 4.144 4.170 0.000 0.000 0.257 204 I C 2.312 178.489 176.117 0.100 0.000 1.115 204 I CA 1.402 62.816 61.300 0.190 0.000 1.451 204 I CB -1.711 36.411 38.000 0.203 0.000 1.251 204 I HN 0.030 nan 8.210 nan 0.000 0.456 205 S N 0.599 116.329 115.700 0.051 0.000 2.501 205 S HA 0.145 4.616 4.470 0.000 0.000 0.220 205 S C 1.838 176.411 174.600 -0.046 0.000 0.997 205 S CA 0.632 58.763 58.200 -0.115 0.000 0.919 205 S CB -0.029 62.963 63.200 -0.346 0.000 0.778 205 S HN 0.585 nan 8.310 nan 0.000 0.523 206 G N 1.248 110.063 108.800 0.025 0.000 2.175 206 G HA2 -0.310 3.651 3.960 0.000 0.000 0.265 206 G HA3 -0.310 3.651 3.960 0.000 0.000 0.265 206 G C -0.167 174.720 174.900 -0.022 0.000 0.979 206 G CA 0.532 45.636 45.100 0.008 0.000 0.663 206 G HN 0.653 nan 8.290 nan 0.000 0.533 207 E N 0.329 120.502 120.200 -0.044 0.000 2.392 207 E HA 0.334 4.684 4.350 0.000 0.000 0.264 207 E C 0.860 177.412 176.600 -0.080 0.000 1.024 207 E CA -0.149 56.214 56.400 -0.062 0.000 0.903 207 E CB 0.513 30.162 29.700 -0.086 0.000 0.963 207 E HN 0.379 nan 8.360 nan 0.000 0.432 208 R N 1.055 121.448 120.500 -0.179 0.000 2.410 208 R HA 0.571 4.911 4.340 0.000 0.000 0.288 208 R C -0.686 175.418 176.300 -0.327 0.000 1.051 208 R CA -0.402 55.465 56.100 -0.389 0.000 1.021 208 R CB 1.384 31.169 30.300 -0.860 0.000 1.032 208 R HN 0.477 nan 8.270 nan 0.000 0.481 209 A N 3.221 125.897 122.820 -0.240 0.000 2.486 209 A HA 0.430 4.750 4.320 0.000 0.000 0.300 209 A C -0.714 176.841 177.584 -0.049 0.000 1.048 209 A CA -0.811 51.186 52.037 -0.067 0.000 0.696 209 A CB 1.142 20.155 19.000 0.022 0.000 1.278 209 A HN 0.601 nan 8.150 nan 0.000 0.405 210 L N 1.779 123.026 121.223 0.041 0.000 2.453 210 L HA 0.242 4.582 4.340 0.000 0.000 0.272 210 L C -0.141 176.752 176.870 0.039 0.000 1.182 210 L CA -0.145 54.724 54.840 0.049 0.000 0.858 210 L CB 0.522 42.612 42.059 0.052 0.000 1.120 210 L HN 0.589 nan 8.230 nan 0.000 0.474 211 Q N 5.568 125.396 119.800 0.048 0.000 2.454 211 Q HA 0.564 4.904 4.340 0.000 0.000 0.255 211 Q C -0.486 175.623 176.000 0.182 0.000 1.034 211 Q CA -0.030 55.816 55.803 0.073 0.000 0.736 211 Q CB 2.013 30.756 28.738 0.009 0.000 1.210 211 Q HN 0.622 nan 8.270 nan 0.000 0.500 212 L N -0.618 120.713 121.223 0.179 0.000 3.136 212 L HA 0.854 5.194 4.340 0.000 0.000 0.225 212 L C 0.520 177.556 176.870 0.276 0.000 2.010 212 L CA -0.631 54.345 54.840 0.226 0.000 2.244 212 L CB 0.378 42.453 42.059 0.028 0.000 2.217 212 L HN 0.680 nan 8.230 nan 0.000 0.579 213 G N -0.666 108.302 108.800 0.280 0.000 2.685 213 G HA2 -0.217 3.743 3.960 0.000 0.000 0.387 213 G HA3 -0.217 3.743 3.960 0.000 0.000 0.387 213 G C 0.183 175.282 174.900 0.332 0.000 1.324 213 G CA 0.223 45.479 45.100 0.259 0.000 0.878 213 G HN 1.003 nan 8.290 nan 0.000 0.527 214 H N -1.304 117.837 119.070 0.119 0.000 2.545 214 H HA 0.121 4.678 4.556 0.000 0.000 0.282 214 H C 1.893 177.104 175.328 -0.195 0.000 1.020 214 H CA 1.266 57.267 56.048 -0.078 0.000 1.243 214 H CB -0.069 29.573 29.762 -0.200 0.000 1.377 214 H HN 0.313 nan 8.280 nan 0.000 0.581 215 F N 1.755 121.974 119.950 0.449 0.000 2.710 215 F HA 0.097 4.624 4.527 0.000 0.000 0.298 215 F C 0.979 176.821 175.800 0.070 0.000 1.137 215 F CA -0.233 57.961 58.000 0.324 0.000 1.444 215 F CB 0.039 39.351 39.000 0.520 0.000 1.111 215 F HN -0.058 nan 8.300 nan 0.000 0.580 216 V N 1.859 121.779 119.914 0.010 0.000 2.493 216 V HA -0.111 4.009 4.120 0.000 0.000 0.292 216 V C 1.431 177.419 176.094 -0.176 0.000 1.016 216 V CA 0.305 62.449 62.300 -0.260 0.000 1.097 216 V CB 0.886 32.569 31.823 -0.232 0.000 0.947 216 V HN 0.254 nan 8.190 nan 0.000 0.479 217 K N 5.470 125.826 120.400 -0.073 0.000 2.166 217 K HA 0.137 4.457 4.320 0.000 0.000 0.201 217 K C 0.759 177.314 176.600 -0.075 0.000 1.052 217 K CA 0.534 56.790 56.287 -0.052 0.000 0.969 217 K CB 0.349 32.867 32.500 0.030 0.000 0.761 217 K HN 0.840 nan 8.250 nan 0.000 0.459 218 R N -0.574 119.909 120.500 -0.028 0.000 2.765 218 R HA 0.232 4.572 4.340 0.000 0.000 0.277 218 R C -1.379 174.976 176.300 0.092 0.000 1.028 218 R CA -0.897 55.207 56.100 0.007 0.000 0.860 218 R CB 0.367 30.693 30.300 0.044 0.000 1.270 218 R HN -0.171 nan 8.270 nan 0.000 0.484 219 I N 1.935 122.588 120.570 0.138 0.000 2.325 219 I HA 0.234 4.404 4.170 0.000 0.000 0.291 219 I C 0.500 176.802 176.117 0.310 0.000 1.019 219 I CA -0.476 60.957 61.300 0.221 0.000 1.302 219 I CB 1.052 39.148 38.000 0.160 0.000 1.401 219 I HN 0.597 nan 8.210 nan 0.000 0.485 220 K N 4.088 124.679 120.400 0.318 0.000 2.451 220 K HA 0.235 4.555 4.320 0.000 0.000 0.280 220 K C 0.979 177.740 176.600 0.269 0.000 1.020 220 K CA 0.941 57.387 56.287 0.266 0.000 1.008 220 K CB 0.391 33.050 32.500 0.265 0.000 0.917 220 K HN 0.973 nan 8.250 nan 0.000 0.478 221 G N 2.746 111.610 108.800 0.108 0.000 2.179 221 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 221 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 221 G C -0.841 173.804 174.900 -0.425 0.000 0.990 221 G CA -0.316 44.705 45.100 -0.132 0.000 0.646 221 G HN 0.552 nan 8.290 nan 0.000 0.517 222 Y N 1.060 121.404 120.300 0.074 0.000 2.562 222 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 222 Y C 0.979 176.914 175.900 0.059 0.000 1.025 222 Y CA -0.380 57.762 58.100 0.070 0.000 1.082 222 Y CB 1.717 40.230 38.460 0.087 0.000 1.264 222 Y HN 0.398 nan 8.280 nan 0.000 0.478 223 S N 1.007 116.817 115.700 0.182 0.000 2.587 223 S HA 0.001 4.471 4.470 0.000 0.000 0.260 223 S C 1.030 175.715 174.600 0.143 0.000 1.353 223 S CA -0.467 57.810 58.200 0.128 0.000 0.995 223 S CB 0.476 63.740 63.200 0.107 0.000 0.912 223 S HN 0.759 nan 8.310 nan 0.000 0.568 224 L N 1.642 122.919 121.223 0.090 0.000 2.042 224 L HA 0.027 4.367 4.340 0.000 0.000 0.210 224 L C 2.656 179.561 176.870 0.058 0.000 1.076 224 L CA 2.484 57.362 54.840 0.062 0.000 0.749 224 L CB -1.499 40.581 42.059 0.034 0.000 0.893 224 L HN 0.943 nan 8.230 nan 0.000 0.432 225 A N -1.068 121.797 122.820 0.075 0.000 1.898 225 A HA -0.183 4.137 4.320 0.000 0.000 0.216 225 A C 1.992 179.668 177.584 0.154 0.000 1.181 225 A CA 1.737 53.822 52.037 0.082 0.000 0.620 225 A CB -0.757 18.311 19.000 0.114 0.000 0.819 225 A HN 0.501 nan 8.150 nan 0.000 0.442 226 D N -0.618 119.897 120.400 0.191 0.000 2.117 226 D HA -0.103 4.537 4.640 0.000 0.000 0.198 226 D C 2.273 178.653 176.300 0.134 0.000 0.982 226 D CA 1.555 55.682 54.000 0.212 0.000 0.828 226 D CB -0.430 40.532 40.800 0.270 0.000 0.967 226 D HN 0.383 nan 8.370 nan 0.000 0.464 227 S N 0.009 115.788 115.700 0.131 0.000 2.370 227 S HA -0.231 4.239 4.470 0.000 0.000 0.226 227 S C 1.862 176.508 174.600 0.077 0.000 1.033 227 S CA 1.433 59.686 58.200 0.088 0.000 1.011 227 S CB -0.083 63.183 63.200 0.109 0.000 0.852 227 S HN 0.245 nan 8.310 nan 0.000 0.457 228 Q N -0.653 119.169 119.800 0.036 0.000 2.079 228 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 228 Q C 2.232 178.246 176.000 0.023 0.000 0.974 228 Q CA 1.522 57.321 55.803 -0.007 0.000 0.840 228 Q CB -0.284 28.382 28.738 -0.119 0.000 0.898 228 Q HN 0.667 nan 8.270 nan 0.000 0.430 229 H N 0.456 119.569 119.070 0.072 0.000 2.321 229 H HA -0.093 4.463 4.556 0.000 0.000 0.300 229 H C 2.208 177.564 175.328 0.048 0.000 1.087 229 H CA 1.211 57.293 56.048 0.056 0.000 1.319 229 H CB -0.123 29.659 29.762 0.034 0.000 1.379 229 H HN 0.223 nan 8.280 nan 0.000 0.501 230 L N -0.460 120.855 121.223 0.153 0.000 2.046 230 L HA -0.179 4.161 4.340 0.000 0.000 0.208 230 L C 2.555 179.482 176.870 0.096 0.000 1.077 230 L CA 0.987 55.861 54.840 0.057 0.000 0.747 230 L CB -0.550 41.464 42.059 -0.075 0.000 0.896 230 L HN 0.105 nan 8.230 nan 0.000 0.432 231 F N 1.016 120.960 119.950 -0.009 0.000 2.126 231 F HA -0.260 4.267 4.527 0.000 0.000 0.299 231 F C 2.462 178.265 175.800 0.005 0.000 1.096 231 F CA 1.368 59.367 58.000 -0.003 0.000 1.255 231 F CB -0.249 38.747 39.000 -0.007 0.000 0.997 231 F HN 0.002 nan 8.300 nan 0.000 0.479 232 A N -0.308 122.615 122.820 0.172 0.000 1.902 232 A HA -0.136 4.184 4.320 0.000 0.000 0.217 232 A C 2.336 179.900 177.584 -0.033 0.000 1.181 232 A CA 1.923 53.997 52.037 0.061 0.000 0.623 232 A CB -1.388 17.676 19.000 0.106 0.000 0.818 232 A HN 0.284 nan 8.150 nan 0.000 0.443 233 V N 0.028 119.952 119.914 0.016 0.000 2.261 233 V HA -0.265 3.856 4.120 0.000 0.000 0.246 233 V C 2.593 178.712 176.094 0.042 0.000 1.047 233 V CA 2.150 64.471 62.300 0.035 0.000 1.015 233 V CB -0.669 31.189 31.823 0.058 0.000 0.642 233 V HN 0.577 nan 8.190 nan 0.000 0.446 234 L N -0.820 120.370 121.223 -0.054 0.000 2.044 234 L HA -0.154 4.186 4.340 0.000 0.000 0.205 234 L C 2.612 179.377 176.870 -0.175 0.000 1.075 234 L CA 1.522 56.318 54.840 -0.074 0.000 0.747 234 L CB -0.690 41.312 42.059 -0.096 0.000 0.903 234 L HN 0.318 nan 8.230 nan 0.000 0.435 235 Q N 0.775 120.316 119.800 -0.431 0.000 2.135 235 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 235 Q C 2.049 177.843 176.000 -0.344 0.000 0.981 235 Q CA 1.984 57.467 55.803 -0.534 0.000 0.856 235 Q CB -0.570 27.550 28.738 -1.031 0.000 0.902 235 Q HN 0.419 nan 8.270 nan 0.000 0.425 236 G N -0.914 107.732 108.800 -0.256 0.000 2.443 236 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 236 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 236 G C 1.207 175.928 174.900 -0.297 0.000 1.131 236 G CA 0.768 45.718 45.100 -0.251 0.000 0.775 236 G HN 0.438 nan 8.290 nan 0.000 0.547 237 H N -0.130 118.828 119.070 -0.186 0.000 2.395 237 H HA 0.005 4.561 4.556 0.000 0.000 0.299 237 H C 2.805 178.021 175.328 -0.187 0.000 1.070 237 H CA 1.122 57.076 56.048 -0.157 0.000 1.356 237 H CB -0.053 29.633 29.762 -0.127 0.000 1.401 237 H HN 0.185 nan 8.280 nan 0.000 0.524 238 V N 0.954 120.787 119.914 -0.134 0.000 2.252 238 V HA -0.248 3.872 4.120 0.000 0.000 0.249 238 V C 2.550 178.409 176.094 -0.391 0.000 1.056 238 V CA 2.504 64.663 62.300 -0.235 0.000 1.022 238 V CB -0.802 30.844 31.823 -0.295 0.000 0.641 238 V HN 0.592 nan 8.190 nan 0.000 0.445 239 T N -2.330 111.911 114.554 -0.521 0.000 3.107 239 T HA 0.086 4.436 4.350 0.000 0.000 0.249 239 T C 0.864 175.355 174.700 -0.348 0.000 1.096 239 T CA -0.295 61.390 62.100 -0.691 0.000 1.012 239 T CB -0.296 68.010 68.868 -0.937 0.000 0.977 239 T HN 0.336 nan 8.240 nan 0.000 0.527 240 R N 1.009 121.361 120.500 -0.247 0.000 2.537 240 R HA 0.129 4.469 4.340 0.000 0.000 0.281 240 R C 1.244 177.483 176.300 -0.103 0.000 0.988 240 R CA -0.152 55.851 56.100 -0.162 0.000 1.077 240 R CB 0.113 30.324 30.300 -0.148 0.000 0.932 240 R HN 0.344 nan 8.270 nan 0.000 0.409 241 L N 3.419 124.605 121.223 -0.062 0.000 2.051 241 L HA -0.275 4.065 4.340 0.000 0.000 0.214 241 L C 1.798 178.668 176.870 -0.001 0.000 1.076 241 L CA 1.642 56.471 54.840 -0.017 0.000 0.758 241 L CB -0.235 41.819 42.059 -0.008 0.000 0.890 241 L HN 0.715 nan 8.230 nan 0.000 0.433 242 E N -0.255 119.938 120.200 -0.012 0.000 2.265 242 E HA -0.146 4.204 4.350 0.000 0.000 0.196 242 E C 1.347 177.957 176.600 0.017 0.000 0.996 242 E CA 0.681 57.084 56.400 0.006 0.000 0.832 242 E CB -0.097 29.603 29.700 -0.001 0.000 0.756 242 E HN 0.385 nan 8.360 nan 0.000 0.491 243 N N 0.157 118.857 118.700 -0.000 0.000 2.268 243 N HA 0.011 4.751 4.740 0.000 0.000 0.204 243 N C -0.379 175.156 175.510 0.043 0.000 1.124 243 N CA 0.396 53.453 53.050 0.011 0.000 0.838 243 N CB 0.577 39.051 38.487 -0.021 0.000 0.994 243 N HN 0.175 nan 8.380 nan 0.000 0.489 244 T N -3.170 111.427 114.554 0.073 0.000 2.924 244 T HA 0.623 4.973 4.350 0.000 0.000 0.291 244 T C -0.434 174.383 174.700 0.195 0.000 1.045 244 T CA -0.834 61.362 62.100 0.159 0.000 1.015 244 T CB 2.460 71.436 68.868 0.180 0.000 1.103 244 T HN -0.211 nan 8.240 nan 0.000 0.496 245 V N 1.107 121.198 119.914 0.295 0.000 2.656 245 V HA 0.768 4.888 4.120 0.000 0.000 0.307 245 V C -0.756 175.556 176.094 0.363 0.000 1.051 245 V CA -1.114 61.363 62.300 0.295 0.000 0.893 245 V CB 1.940 33.957 31.823 0.324 0.000 0.999 245 V HN 1.116 nan 8.190 nan 0.000 0.426 246 R N 6.081 126.727 120.500 0.243 0.000 2.514 246 R HA 0.448 4.788 4.340 0.000 0.000 0.301 246 R C -1.536 174.872 176.300 0.181 0.000 0.962 246 R CA -0.625 55.598 56.100 0.205 0.000 0.882 246 R CB 1.313 31.666 30.300 0.087 0.000 1.143 246 R HN 0.823 nan 8.270 nan 0.000 0.452 247 W N 6.016 127.290 121.300 -0.043 0.000 2.702 247 W HA 0.395 5.055 4.660 0.000 0.000 0.331 247 W C -1.207 175.129 176.519 -0.305 0.000 1.049 247 W CA -1.070 56.078 57.345 -0.328 0.000 1.230 247 W CB 1.618 30.759 29.460 -0.530 0.000 1.408 247 W HN 0.512 nan 8.180 nan 0.000 0.492 248 R N 5.030 125.058 120.500 -0.786 0.000 2.215 248 R HA 0.215 4.555 4.340 0.000 0.000 0.336 248 R C -1.113 174.863 176.300 -0.541 0.000 0.996 248 R CA -0.415 55.401 56.100 -0.473 0.000 0.847 248 R CB 0.522 30.596 30.300 -0.377 0.000 1.127 248 R HN 0.422 nan 8.270 nan 0.000 0.465 249 W N 3.192 124.445 121.300 -0.078 0.000 2.261 249 W HA 0.218 4.878 4.660 0.000 0.000 0.323 249 W C 0.239 176.774 176.519 0.026 0.000 1.243 249 W CA -0.154 57.265 57.345 0.124 0.000 1.210 249 W CB 0.888 30.466 29.460 0.197 0.000 1.149 249 W HN 0.394 nan 8.180 nan 0.000 0.562 250 E N 1.597 122.000 120.200 0.338 0.000 2.244 250 E HA 0.582 4.933 4.350 0.000 0.000 0.266 250 E C -0.546 176.212 176.600 0.262 0.000 0.914 250 E CA -1.208 55.319 56.400 0.213 0.000 0.794 250 E CB 1.684 31.456 29.700 0.120 0.000 1.210 250 E HN 0.469 nan 8.360 nan 0.000 0.414 251 A N 0.875 123.791 122.820 0.160 0.000 2.565 251 A HA 0.372 4.692 4.320 0.000 0.000 0.237 251 A C 1.202 178.873 177.584 0.144 0.000 1.053 251 A CA 1.088 53.201 52.037 0.126 0.000 0.755 251 A CB -0.603 18.437 19.000 0.066 0.000 0.980 251 A HN 0.888 nan 8.150 nan 0.000 0.506 252 G N 1.914 110.799 108.800 0.140 0.000 2.213 252 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 252 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 252 G C -0.029 174.994 174.900 0.205 0.000 0.991 252 G CA 0.283 45.453 45.100 0.117 0.000 0.629 252 G HN 0.844 nan 8.290 nan 0.000 0.517 253 D N 0.342 120.956 120.400 0.356 0.000 2.414 253 D HA 0.494 5.134 4.640 0.000 0.000 0.242 253 D C 0.346 176.957 176.300 0.517 0.000 1.129 253 D CA 0.398 54.698 54.000 0.501 0.000 0.885 253 D CB 1.744 43.029 40.800 0.808 0.000 1.198 253 D HN 0.251 nan 8.370 nan 0.000 0.437 254 V N 1.099 121.265 119.914 0.421 0.000 2.709 254 V HA 0.730 4.850 4.120 0.000 0.000 0.308 254 V C -0.158 176.147 176.094 0.352 0.000 1.062 254 V CA -0.839 61.694 62.300 0.388 0.000 0.901 254 V CB 1.845 33.764 31.823 0.160 0.000 1.003 254 V HN 0.683 nan 8.190 nan 0.000 0.425 255 A N 5.400 128.464 122.820 0.406 0.000 2.374 255 A HA 0.978 5.298 4.320 0.000 0.000 0.317 255 A C -1.022 176.684 177.584 0.203 0.000 1.094 255 A CA -0.623 51.483 52.037 0.115 0.000 0.765 255 A CB 1.308 20.405 19.000 0.162 0.000 1.268 255 A HN 0.742 nan 8.150 nan 0.000 0.438 256 I N 0.988 121.558 120.570 0.001 0.000 2.499 256 I HA 0.510 4.680 4.170 0.000 0.000 0.288 256 I C -1.066 175.027 176.117 -0.040 0.000 1.048 256 I CA -0.336 60.958 61.300 -0.009 0.000 1.062 256 I CB 1.709 39.745 38.000 0.059 0.000 1.238 256 I HN 0.943 nan 8.210 nan 0.000 0.426 257 W N 4.058 125.270 121.300 -0.147 0.000 2.864 257 W HA 0.579 5.239 4.660 0.000 0.000 0.343 257 W C -0.933 175.576 176.519 -0.018 0.000 1.109 257 W CA -0.924 56.318 57.345 -0.171 0.000 1.192 257 W CB 0.619 29.992 29.460 -0.144 0.000 1.426 257 W HN 0.285 nan 8.180 nan 0.000 0.529 258 D N 2.136 122.661 120.400 0.208 0.000 2.393 258 D HA 0.011 4.651 4.640 0.000 0.000 0.232 258 D C 0.638 177.126 176.300 0.314 0.000 1.192 258 D CA 0.184 54.290 54.000 0.178 0.000 0.882 258 D CB 0.507 41.409 40.800 0.170 0.000 1.038 258 D HN 0.611 nan 8.370 nan 0.000 0.499 259 N N 3.115 121.981 118.700 0.276 0.000 2.453 259 N HA -0.082 4.658 4.740 0.000 0.000 0.183 259 N C 1.283 177.006 175.510 0.355 0.000 1.041 259 N CA 0.789 54.081 53.050 0.403 0.000 0.900 259 N CB 0.202 38.892 38.487 0.338 0.000 0.961 259 N HN 0.333 nan 8.380 nan 0.000 0.443 260 R N -0.896 119.749 120.500 0.242 0.000 2.235 260 R HA 0.137 4.477 4.340 0.000 0.000 0.213 260 R C 0.534 176.964 176.300 0.218 0.000 1.059 260 R CA 1.056 57.269 56.100 0.189 0.000 0.997 260 R CB 0.226 30.491 30.300 -0.058 0.000 0.884 260 R HN 0.140 nan 8.270 nan 0.000 0.462 261 A N 0.713 123.681 122.820 0.246 0.000 2.568 261 A HA 0.179 4.499 4.320 0.000 0.000 0.287 261 A C -0.102 177.600 177.584 0.196 0.000 0.967 261 A CA -0.367 51.790 52.037 0.200 0.000 1.004 261 A CB 0.439 19.549 19.000 0.184 0.000 1.233 261 A HN 0.191 nan 8.150 nan 0.000 0.513 262 T N -3.297 111.407 114.554 0.249 0.000 2.816 262 T HA 0.715 5.065 4.350 0.000 0.000 0.299 262 T C -0.862 173.990 174.700 0.253 0.000 1.230 262 T CA -0.648 61.617 62.100 0.275 0.000 1.007 262 T CB 1.618 70.732 68.868 0.410 0.000 1.289 262 T HN 0.205 nan 8.240 nan 0.000 0.508 263 Q N 0.202 120.142 119.800 0.232 0.000 2.496 263 Q HA 0.565 4.906 4.340 0.000 0.000 0.286 263 Q C -0.877 175.273 176.000 0.251 0.000 1.103 263 Q CA -1.136 54.776 55.803 0.181 0.000 0.813 263 Q CB 2.126 30.969 28.738 0.175 0.000 1.444 263 Q HN 0.928 nan 8.270 nan 0.000 0.443 264 H N -1.202 117.794 119.070 -0.123 0.000 2.960 264 H HA 0.557 5.113 4.556 0.000 0.000 0.338 264 H C -1.894 173.105 175.328 -0.549 0.000 1.261 264 H CA -0.748 55.019 56.048 -0.468 0.000 1.136 264 H CB 1.585 30.648 29.762 -1.166 0.000 1.875 264 H HN 0.729 nan 8.280 nan 0.000 0.550 265 Y N 0.435 120.198 120.300 -0.895 0.000 2.442 265 Y HA 0.553 5.104 4.550 0.000 0.000 0.330 265 Y C -1.659 173.929 175.900 -0.521 0.000 1.100 265 Y CA -0.435 57.141 58.100 -0.873 0.000 1.034 265 Y CB 1.949 39.438 38.460 -1.618 0.000 1.285 265 Y HN 1.030 nan 8.280 nan 0.000 0.440 266 A N 5.156 127.806 122.820 -0.284 0.000 2.260 266 A HA 0.647 4.967 4.320 0.000 0.000 0.314 266 A C -1.228 176.356 177.584 -0.001 0.000 1.257 266 A CA -0.656 51.339 52.037 -0.069 0.000 0.871 266 A CB 0.342 19.332 19.000 -0.017 0.000 1.166 266 A HN 0.564 nan 8.150 nan 0.000 0.522 267 V N 3.090 123.112 119.914 0.181 0.000 2.479 267 V HA 0.053 4.173 4.120 0.000 0.000 0.281 267 V C 0.334 176.569 176.094 0.235 0.000 1.031 267 V CA 0.101 62.550 62.300 0.249 0.000 1.038 267 V CB 0.878 32.825 31.823 0.207 0.000 0.981 267 V HN 0.876 nan 8.190 nan 0.000 0.478 268 D N 4.268 124.736 120.400 0.113 0.000 2.639 268 D HA 0.135 4.775 4.640 0.000 0.000 0.233 268 D C 0.478 176.727 176.300 -0.085 0.000 1.161 268 D CA -0.463 53.521 54.000 -0.028 0.000 1.003 268 D CB 0.309 41.033 40.800 -0.125 0.000 1.034 268 D HN 0.723 nan 8.370 nan 0.000 0.514 269 D N 0.218 120.642 120.400 0.041 0.000 2.501 269 D HA -0.043 4.597 4.640 0.000 0.000 0.224 269 D C 0.608 176.942 176.300 0.057 0.000 1.202 269 D CA -0.285 53.735 54.000 0.034 0.000 0.829 269 D CB -0.905 39.951 40.800 0.094 0.000 1.023 269 D HN 0.499 nan 8.370 nan 0.000 0.499 270 Y N -1.709 118.600 120.300 0.016 0.000 2.481 270 Y HA 0.552 5.102 4.550 0.000 0.000 0.247 270 Y C 1.411 177.316 175.900 0.008 0.000 1.151 270 Y CA -0.623 57.486 58.100 0.015 0.000 1.238 270 Y CB 0.124 38.596 38.460 0.021 0.000 1.179 270 Y HN 0.047 nan 8.280 nan 0.000 0.524 271 G N 1.808 110.454 108.800 -0.257 0.000 2.591 271 G HA2 -0.431 3.529 3.960 0.000 0.000 0.298 271 G HA3 -0.431 3.529 3.960 0.000 0.000 0.298 271 G C 0.975 175.817 174.900 -0.096 0.000 1.195 271 G CA 1.455 46.468 45.100 -0.145 0.000 0.989 271 G HN 0.902 nan 8.290 nan 0.000 0.551 272 T N -0.907 113.648 114.554 0.002 0.000 3.122 272 T HA 0.400 4.750 4.350 0.000 0.000 0.250 272 T C 0.903 175.662 174.700 0.099 0.000 1.067 272 T CA 1.063 63.185 62.100 0.036 0.000 0.966 272 T CB 0.098 68.977 68.868 0.019 0.000 1.002 272 T HN 0.730 nan 8.240 nan 0.000 0.542 273 Q N 2.933 122.828 119.800 0.157 0.000 2.263 273 Q HA 0.193 4.533 4.340 0.000 0.000 0.289 273 Q C -2.475 173.636 176.000 0.185 0.000 1.061 273 Q CA -1.517 54.382 55.803 0.160 0.000 0.927 273 Q CB -0.005 28.833 28.738 0.167 0.000 1.154 273 Q HN 0.272 nan 8.270 nan 0.000 0.378 274 P HA -0.002 nan 4.420 nan 0.000 0.265 274 P C -0.899 176.394 177.300 -0.011 0.000 1.193 274 P CA 0.248 63.383 63.100 0.059 0.000 0.765 274 P CB 0.528 32.245 31.700 0.028 0.000 0.823 275 R N 3.535 124.012 120.500 -0.038 0.000 2.514 275 R HA 0.615 4.955 4.340 0.000 0.000 0.296 275 R C -1.424 174.810 176.300 -0.110 0.000 1.012 275 R CA -0.494 55.496 56.100 -0.183 0.000 0.897 275 R CB 0.757 30.791 30.300 -0.444 0.000 1.184 275 R HN 0.433 nan 8.270 nan 0.000 0.440 276 I N 5.646 126.143 120.570 -0.121 0.000 2.534 276 I HA 0.376 4.546 4.170 0.000 0.000 0.288 276 I C -0.567 175.473 176.117 -0.129 0.000 1.077 276 I CA -1.101 60.146 61.300 -0.088 0.000 1.051 276 I CB 2.206 40.180 38.000 -0.044 0.000 1.234 276 I HN 0.402 nan 8.210 nan 0.000 0.425 277 V N 2.932 122.772 119.914 -0.124 0.000 2.914 277 V HA 0.714 4.834 4.120 0.000 0.000 0.314 277 V C -0.724 175.340 176.094 -0.050 0.000 1.084 277 V CA -0.818 61.394 62.300 -0.147 0.000 0.963 277 V CB 2.245 33.919 31.823 -0.249 0.000 1.025 277 V HN 0.734 nan 8.190 nan 0.000 0.432 278 R N 1.761 122.247 120.500 -0.022 0.000 2.621 278 R HA 0.705 5.045 4.340 0.000 0.000 0.292 278 R C -0.879 175.453 176.300 0.053 0.000 0.969 278 R CA -0.767 55.346 56.100 0.022 0.000 0.887 278 R CB 2.788 33.100 30.300 0.021 0.000 1.180 278 R HN 0.875 nan 8.270 nan 0.000 0.450 279 R N 2.188 122.729 120.500 0.068 0.000 2.621 279 R HA 0.495 4.835 4.340 0.000 0.000 0.292 279 R C -1.448 174.884 176.300 0.054 0.000 0.969 279 R CA -0.610 55.535 56.100 0.075 0.000 0.887 279 R CB 1.935 32.302 30.300 0.111 0.000 1.180 279 R HN 0.350 nan 8.270 nan 0.000 0.450 280 V N 2.967 122.891 119.914 0.015 0.000 2.448 280 V HA 0.380 4.500 4.120 0.000 0.000 0.295 280 V C -0.183 175.857 176.094 -0.089 0.000 1.025 280 V CA -0.650 61.645 62.300 -0.009 0.000 0.859 280 V CB 1.941 33.755 31.823 -0.015 0.000 0.988 280 V HN 0.799 nan 8.190 nan 0.000 0.431 281 T N 6.329 120.839 114.554 -0.074 0.000 2.829 281 T HA 0.660 5.010 4.350 0.000 0.000 0.282 281 T C -0.314 174.298 174.700 -0.148 0.000 0.990 281 T CA -0.286 61.748 62.100 -0.111 0.000 1.028 281 T CB 0.898 69.748 68.868 -0.029 0.000 0.951 281 T HN 0.358 nan 8.240 nan 0.000 0.460 282 L N 2.303 123.422 121.223 -0.174 0.000 2.317 282 L HA 0.663 5.003 4.340 0.000 0.000 0.281 282 L C 0.707 177.489 176.870 -0.147 0.000 1.024 282 L CA -1.304 53.422 54.840 -0.188 0.000 0.810 282 L CB 1.250 43.183 42.059 -0.210 0.000 1.240 282 L HN 0.671 nan 8.230 nan 0.000 0.427 283 A N 1.999 124.731 122.820 -0.147 0.000 2.511 283 A HA 0.550 4.870 4.320 0.000 0.000 0.242 283 A C 0.467 177.969 177.584 -0.136 0.000 1.069 283 A CA 0.428 52.392 52.037 -0.122 0.000 0.763 283 A CB 0.191 19.122 19.000 -0.115 0.000 1.001 283 A HN 0.842 nan 8.150 nan 0.000 0.498 284 G N 1.071 109.782 108.800 -0.149 0.000 2.932 284 G HA2 0.602 4.562 3.960 0.000 0.000 0.283 284 G HA3 0.602 4.562 3.960 0.000 0.000 0.283 284 G C -0.821 173.949 174.900 -0.216 0.000 1.336 284 G CA -0.643 44.333 45.100 -0.206 0.000 1.056 284 G HN 0.713 nan 8.290 nan 0.000 0.522 285 E N -1.088 118.957 120.200 -0.260 0.000 2.250 285 E HA 0.471 4.821 4.350 0.000 0.000 0.265 285 E C -0.241 176.212 176.600 -0.246 0.000 1.033 285 E CA -0.750 55.523 56.400 -0.212 0.000 0.888 285 E CB 1.587 31.175 29.700 -0.187 0.000 1.151 285 E HN 0.182 nan 8.360 nan 0.000 0.412 286 V N 3.281 123.105 119.914 -0.151 0.000 2.485 286 V HA 0.098 4.219 4.120 0.000 0.000 0.287 286 V C -2.011 174.016 176.094 -0.113 0.000 1.022 286 V CA -1.181 61.058 62.300 -0.103 0.000 1.067 286 V CB 0.037 31.839 31.823 -0.035 0.000 0.967 286 V HN 0.562 nan 8.190 nan 0.000 0.479 287 P HA 0.101 nan 4.420 nan 0.000 0.267 287 P C -0.710 176.573 177.300 -0.028 0.000 1.200 287 P CA 0.127 63.174 63.100 -0.089 0.000 0.772 287 P CB 0.450 32.144 31.700 -0.009 0.000 0.855 288 V N 2.915 122.801 119.914 -0.047 0.000 2.495 288 V HA 0.585 4.705 4.120 0.000 0.000 0.298 288 V C 0.910 176.985 176.094 -0.033 0.000 1.031 288 V CA -0.359 61.934 62.300 -0.011 0.000 0.871 288 V CB 1.497 33.311 31.823 -0.015 0.000 0.988 288 V HN 0.735 nan 8.190 nan 0.000 0.432 289 G N 2.431 111.227 108.800 -0.007 0.000 2.543 289 G HA2 0.407 4.367 3.960 0.000 0.000 0.290 289 G HA3 0.407 4.367 3.960 0.000 0.000 0.290 289 G C 1.007 175.908 174.900 0.000 0.000 1.310 289 G CA -0.278 44.796 45.100 -0.043 0.000 1.025 289 G HN 0.468 nan 8.290 nan 0.000 0.502 290 V N 0.811 120.724 119.914 -0.002 0.000 2.515 290 V HA -0.101 4.019 4.120 0.000 0.000 0.250 290 V C 2.234 178.356 176.094 0.047 0.000 1.058 290 V CA 2.306 64.611 62.300 0.009 0.000 1.064 290 V CB -0.455 31.376 31.823 0.013 0.000 0.675 290 V HN 0.844 nan 8.190 nan 0.000 0.461 291 D N -0.521 119.930 120.400 0.086 0.000 2.328 291 D HA 0.202 4.843 4.640 0.000 0.000 0.221 291 D C 1.497 177.849 176.300 0.087 0.000 1.072 291 D CA 0.812 54.867 54.000 0.090 0.000 0.850 291 D CB 0.207 41.079 40.800 0.119 0.000 0.922 291 D HN 0.430 nan 8.370 nan 0.000 0.516 292 G N -1.623 107.225 108.800 0.081 0.000 2.175 292 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 292 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 292 G C 0.503 175.464 174.900 0.103 0.000 0.982 292 G CA 0.368 45.510 45.100 0.070 0.000 0.641 292 G HN 0.870 nan 8.290 nan 0.000 0.527 293 Q N 0.077 119.981 119.800 0.173 0.000 2.354 293 Q HA 0.791 5.131 4.340 0.000 0.000 0.244 293 Q C 0.437 176.605 176.000 0.280 0.000 0.969 293 Q CA 0.365 56.313 55.803 0.241 0.000 0.885 293 Q CB 0.565 29.528 28.738 0.376 0.000 1.241 293 Q HN 0.971 nan 8.270 nan 0.000 0.461 294 L N 0.924 122.307 121.223 0.267 0.000 2.334 294 L HA 0.516 4.856 4.340 0.000 0.000 0.272 294 L C 0.466 177.557 176.870 0.368 0.000 1.020 294 L CA -1.089 53.888 54.840 0.228 0.000 0.812 294 L CB 2.196 44.326 42.059 0.117 0.000 1.264 294 L HN 0.785 nan 8.230 nan 0.000 0.439 295 S N 0.596 116.457 115.700 0.268 0.000 2.580 295 S HA 0.610 5.080 4.470 0.000 0.000 0.266 295 S C 0.220 174.911 174.600 0.152 0.000 1.354 295 S CA -0.504 57.855 58.200 0.264 0.000 1.008 295 S CB 0.816 64.087 63.200 0.118 0.000 0.898 295 S HN 0.682 nan 8.310 nan 0.000 0.555 296 R N 0.575 121.129 120.500 0.091 0.000 2.515 296 R HA 0.582 4.922 4.340 0.000 0.000 0.278 296 R C -0.586 175.716 176.300 0.003 0.000 1.107 296 R CA -0.798 55.325 56.100 0.038 0.000 0.945 296 R CB -0.018 30.303 30.300 0.036 0.000 1.219 296 R HN 0.659 nan 8.270 nan 0.000 0.434 297 T N 1.929 116.483 114.554 -0.000 0.000 2.916 297 T HA 0.289 4.639 4.350 0.000 0.000 0.303 297 T C 1.362 176.077 174.700 0.025 0.000 1.025 297 T CA 1.171 63.281 62.100 0.015 0.000 1.142 297 T CB 1.114 69.999 68.868 0.028 0.000 0.947 297 T HN 0.842 nan 8.240 nan 0.000 0.544 298 T N 0.686 115.263 114.554 0.037 0.000 2.959 298 T HA 0.306 4.656 4.350 0.000 0.000 0.254 298 T C 0.526 175.246 174.700 0.034 0.000 1.003 298 T CA -0.472 61.647 62.100 0.032 0.000 0.950 298 T CB 0.444 69.335 68.868 0.038 0.000 1.090 298 T HN 0.493 nan 8.240 nan 0.000 0.503 299 R N 0.886 121.412 120.500 0.043 0.000 2.698 299 R HA 0.571 4.911 4.340 0.000 0.000 0.275 299 R C -0.010 176.315 176.300 0.042 0.000 1.001 299 R CA 0.017 56.140 56.100 0.038 0.000 0.896 299 R CB 0.994 31.317 30.300 0.039 0.000 1.218 299 R HN 0.238 nan 8.270 nan 0.000 0.462 300 K N 0.000 120.419 120.400 0.031 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.305 56.287 0.030 0.000 0.838 300 K CB 0.000 32.512 32.500 0.021 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543