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 1pk8_1_C DATA FIRST_RESID 113 DATA SEQUENCE ARVLLVIDEP HTDWAKYFKG KKIHGEIDIK VEQAEFSDLN LVAHANGGFS DATA SEQUENCE VDMEXXXXXX XXVRSLKPDF VLIRQHAFSM ARNGDYRSLV IGLQYAGIPS DATA SEQUENCE VNSLHSVYNF CDKPWVFAQM VRLHKKLGTE EFPLIDQTFY PNHKEMLSST DATA SEQUENCE TYPVVVKMGH AHSGMGKVKV DNQHDFQDIA SVVALTKTYA TAEPFIDAKY DATA SEQUENCE DVRVQKIGQN YKAYMRTXXX XXWKXXXXXX XLEQIAMSDR YKLWVDTCSE DATA SEQUENCE IFGGLDICAV EALHGKDGRD HIIEVVGSSM PLIGDHQDED KQLIVELVVN DATA SEQUENCE KMTQA 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.594 177.584 0.017 0.000 1.274 113 A CA 0.000 52.048 52.037 0.018 0.000 0.836 113 A CB 0.000 19.008 19.000 0.013 0.000 0.831 114 R N 1.127 121.635 120.500 0.014 0.000 2.389 114 R HA 0.427 4.766 4.340 -0.001 0.000 0.295 114 R C -0.366 175.931 176.300 -0.005 0.000 1.075 114 R CA -0.358 55.750 56.100 0.013 0.000 1.005 114 R CB 1.050 31.352 30.300 0.004 0.000 0.987 114 R HN 0.508 nan 8.270 nan 0.000 0.452 115 V N 5.485 125.406 119.914 0.012 0.000 2.364 115 V HA 0.180 4.300 4.120 -0.001 0.000 0.272 115 V C -0.035 176.055 176.094 -0.006 0.000 1.036 115 V CA -0.792 61.505 62.300 -0.005 0.000 0.880 115 V CB 1.151 32.979 31.823 0.009 0.000 0.991 115 V HN 0.423 nan 8.190 nan 0.000 0.460 116 L N 7.028 128.205 121.223 -0.077 0.000 2.287 116 L HA 0.636 4.975 4.340 -0.001 0.000 0.287 116 L C -0.744 176.056 176.870 -0.117 0.000 1.022 116 L CA -0.418 54.356 54.840 -0.110 0.000 0.814 116 L CB 1.389 43.253 42.059 -0.324 0.000 1.217 116 L HN 0.602 nan 8.230 nan 0.000 0.420 117 L N 6.742 127.922 121.223 -0.071 0.000 2.264 117 L HA 0.563 4.903 4.340 -0.001 0.000 0.289 117 L C -1.016 175.762 176.870 -0.153 0.000 1.044 117 L CA -0.044 54.741 54.840 -0.091 0.000 0.807 117 L CB 1.406 43.433 42.059 -0.052 0.000 1.192 117 L HN 0.421 nan 8.230 nan 0.000 0.425 118 V N 7.310 127.110 119.914 -0.189 0.000 2.328 118 V HA 0.369 4.489 4.120 -0.001 0.000 0.278 118 V C 0.314 176.256 176.094 -0.253 0.000 1.021 118 V CA -0.405 61.726 62.300 -0.281 0.000 0.838 118 V CB 1.234 32.837 31.823 -0.367 0.000 0.999 118 V HN 0.601 nan 8.190 nan 0.000 0.447 119 I N 5.085 125.458 120.570 -0.329 0.000 2.281 119 I HA 0.454 4.624 4.170 -0.001 0.000 0.293 119 I C -0.286 175.625 176.117 -0.343 0.000 1.085 119 I CA 0.421 61.465 61.300 -0.426 0.000 1.257 119 I CB 0.474 38.005 38.000 -0.782 0.000 1.430 119 I HN 0.602 nan 8.210 nan 0.000 0.489 120 D N 4.478 124.763 120.400 -0.192 0.000 2.653 120 D HA 0.224 4.863 4.640 -0.001 0.000 0.258 120 D C -0.794 175.503 176.300 -0.005 0.000 1.252 120 D CA -0.555 53.414 54.000 -0.051 0.000 0.777 120 D CB 1.635 42.495 40.800 0.101 0.000 1.339 120 D HN 0.333 nan 8.370 nan 0.000 0.422 121 E N 1.042 121.261 120.200 0.033 0.000 2.404 121 E HA 0.151 4.500 4.350 -0.001 0.000 0.261 121 E C -1.319 175.191 176.600 -0.149 0.000 1.074 121 E CA -1.139 55.226 56.400 -0.059 0.000 0.917 121 E CB 0.855 30.584 29.700 0.049 0.000 0.965 121 E HN 0.262 nan 8.360 nan 0.000 0.433 122 P HA -0.219 nan 4.420 nan 0.000 0.223 122 P C 0.514 177.684 177.300 -0.216 0.000 1.144 122 P CA 1.387 64.344 63.100 -0.238 0.000 0.783 122 P CB 0.148 31.719 31.700 -0.214 0.000 0.771 123 H N 0.552 119.640 119.070 0.030 0.000 2.251 123 H HA -0.046 4.509 4.556 -0.001 0.000 0.294 123 H C 0.529 175.845 175.328 -0.019 0.000 1.078 123 H CA 1.091 57.142 56.048 0.006 0.000 1.246 123 H CB -1.863 27.901 29.762 0.002 0.000 1.358 123 H HN 0.098 nan 8.280 nan 0.000 0.488 124 T N 2.768 117.368 114.554 0.077 0.000 2.799 124 T HA 0.034 4.384 4.350 -0.001 0.000 0.296 124 T C 0.176 174.798 174.700 -0.130 0.000 0.947 124 T CA -0.132 61.895 62.100 -0.122 0.000 1.141 124 T CB 0.401 69.062 68.868 -0.345 0.000 0.891 124 T HN 0.226 nan 8.240 nan 0.000 0.533 125 D N 2.631 122.987 120.400 -0.072 0.000 2.494 125 D HA 0.175 4.815 4.640 -0.001 0.000 0.217 125 D C 0.346 176.705 176.300 0.099 0.000 1.153 125 D CA -0.672 53.343 54.000 0.025 0.000 0.954 125 D CB 0.073 40.884 40.800 0.018 0.000 1.034 125 D HN 0.598 nan 8.370 nan 0.000 0.518 126 W N 2.925 124.365 121.300 0.234 0.000 2.374 126 W HA -0.101 4.558 4.660 -0.001 0.000 0.288 126 W C 2.345 179.098 176.519 0.389 0.000 1.218 126 W CA 0.788 58.338 57.345 0.342 0.000 1.245 126 W CB -0.067 29.558 29.460 0.274 0.000 1.126 126 W HN 0.543 nan 8.180 nan 0.000 0.545 127 A N 0.454 123.523 122.820 0.416 0.000 1.972 127 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 127 A C 2.002 179.722 177.584 0.227 0.000 1.169 127 A CA 1.897 54.110 52.037 0.292 0.000 0.635 127 A CB -0.775 18.320 19.000 0.159 0.000 0.810 127 A HN 0.341 nan 8.150 nan 0.000 0.446 128 K N -1.560 118.917 120.400 0.129 0.000 2.057 128 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 128 K C 1.591 178.118 176.600 -0.122 0.000 1.049 128 K CA 1.680 57.935 56.287 -0.053 0.000 0.931 128 K CB -0.311 32.067 32.500 -0.203 0.000 0.714 128 K HN 0.531 nan 8.250 nan 0.000 0.440 129 Y N -0.879 119.435 120.300 0.023 0.000 2.457 129 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 129 Y C 1.423 177.247 175.900 -0.125 0.000 1.125 129 Y CA 0.714 58.766 58.100 -0.080 0.000 1.254 129 Y CB 0.168 38.524 38.460 -0.173 0.000 1.012 129 Y HN 0.014 nan 8.280 nan 0.000 0.555 130 F N -0.030 120.055 119.950 0.225 0.000 2.746 130 F HA 0.145 4.672 4.527 -0.001 0.000 0.297 130 F C 1.191 177.037 175.800 0.076 0.000 1.113 130 F CA -0.237 57.852 58.000 0.149 0.000 1.367 130 F CB 0.038 39.128 39.000 0.150 0.000 1.111 130 F HN -0.326 nan 8.300 nan 0.000 0.590 131 K N 0.470 120.985 120.400 0.191 0.000 2.511 131 K HA 0.166 4.485 4.320 -0.001 0.000 0.280 131 K C 1.342 177.984 176.600 0.070 0.000 1.008 131 K CA 1.153 57.501 56.287 0.102 0.000 1.050 131 K CB 0.017 32.540 32.500 0.038 0.000 0.889 131 K HN 0.428 nan 8.250 nan 0.000 0.484 132 G N 3.340 112.179 108.800 0.065 0.000 2.347 132 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.247 132 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.247 132 G C -0.270 174.664 174.900 0.056 0.000 1.037 132 G CA 0.075 45.203 45.100 0.046 0.000 0.622 132 G HN 0.574 nan 8.290 nan 0.000 0.521 133 K N 1.625 122.076 120.400 0.085 0.000 2.451 133 K HA 0.407 4.727 4.320 -0.001 0.000 0.280 133 K C 0.371 177.021 176.600 0.083 0.000 1.020 133 K CA 0.636 56.977 56.287 0.089 0.000 1.008 133 K CB 0.819 33.405 32.500 0.144 0.000 0.917 133 K HN 0.550 nan 8.250 nan 0.000 0.478 134 K N 2.543 122.973 120.400 0.050 0.000 2.422 134 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 134 K C -0.171 176.434 176.600 0.008 0.000 0.933 134 K CA -0.689 55.619 56.287 0.035 0.000 0.798 134 K CB 1.767 34.289 32.500 0.037 0.000 1.238 134 K HN 0.367 nan 8.250 nan 0.000 0.428 135 I N 3.629 124.192 120.570 -0.012 0.000 2.395 135 I HA 0.063 4.233 4.170 -0.001 0.000 0.289 135 I C 0.469 176.578 176.117 -0.014 0.000 1.023 135 I CA -0.161 61.084 61.300 -0.092 0.000 1.350 135 I CB 0.348 38.274 38.000 -0.125 0.000 1.409 135 I HN 0.738 nan 8.210 nan 0.000 0.507 136 H N 4.436 123.513 119.070 0.010 0.000 3.141 136 H HA -0.213 4.342 4.556 -0.001 0.000 0.260 136 H C 1.416 176.751 175.328 0.012 0.000 1.132 136 H CA 1.046 57.100 56.048 0.011 0.000 1.171 136 H CB -1.429 28.340 29.762 0.011 0.000 1.274 136 H HN 1.116 nan 8.280 nan 0.000 0.329 137 G N -0.065 108.795 108.800 0.100 0.000 2.217 137 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.246 137 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.246 137 G C 0.871 175.805 174.900 0.058 0.000 0.990 137 G CA 1.190 46.331 45.100 0.068 0.000 0.627 137 G HN 0.669 nan 8.290 nan 0.000 0.522 138 E N -0.974 119.268 120.200 0.069 0.000 2.633 138 E HA 0.281 4.630 4.350 -0.001 0.000 0.214 138 E C 0.655 177.285 176.600 0.051 0.000 0.898 138 E CA -0.481 55.950 56.400 0.052 0.000 1.422 138 E CB 0.231 29.959 29.700 0.045 0.000 1.398 138 E HN 0.409 nan 8.360 nan 0.000 0.752 139 I N 3.896 124.504 120.570 0.064 0.000 2.421 139 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 139 I C -0.170 175.969 176.117 0.036 0.000 1.089 139 I CA -0.250 61.082 61.300 0.053 0.000 1.354 139 I CB 0.358 38.400 38.000 0.070 0.000 1.413 139 I HN 0.011 nan 8.210 nan 0.000 0.513 140 D N 7.385 127.803 120.400 0.032 0.000 2.339 140 D HA 0.365 5.004 4.640 -0.001 0.000 0.245 140 D C 0.022 176.333 176.300 0.020 0.000 1.115 140 D CA 0.148 54.166 54.000 0.029 0.000 0.917 140 D CB 1.766 42.582 40.800 0.027 0.000 1.192 140 D HN 0.300 nan 8.370 nan 0.000 0.428 141 I N 1.488 122.072 120.570 0.023 0.000 2.362 141 I HA 0.123 4.292 4.170 -0.001 0.000 0.289 141 I C 0.126 176.237 176.117 -0.010 0.000 0.994 141 I CA -0.923 60.373 61.300 -0.006 0.000 1.158 141 I CB 1.434 39.430 38.000 -0.007 0.000 1.315 141 I HN -0.033 nan 8.210 nan 0.000 0.451 142 K N 6.181 126.563 120.400 -0.030 0.000 2.185 142 K HA 0.526 4.846 4.320 -0.001 0.000 0.269 142 K C -1.272 175.291 176.600 -0.062 0.000 0.987 142 K CA -0.412 55.861 56.287 -0.023 0.000 0.865 142 K CB 1.447 33.940 32.500 -0.013 0.000 1.090 142 K HN 0.341 nan 8.250 nan 0.000 0.450 143 V N 4.744 124.632 119.914 -0.043 0.000 2.398 143 V HA 0.402 4.521 4.120 -0.001 0.000 0.286 143 V C -0.454 175.625 176.094 -0.025 0.000 1.026 143 V CA -0.754 61.505 62.300 -0.068 0.000 0.868 143 V CB 1.460 33.272 31.823 -0.019 0.000 0.982 143 V HN 0.742 nan 8.190 nan 0.000 0.443 144 E N 4.057 124.231 120.200 -0.044 0.000 2.187 144 E HA 0.475 4.824 4.350 -0.001 0.000 0.268 144 E C -0.866 175.715 176.600 -0.031 0.000 0.896 144 E CA -0.439 55.945 56.400 -0.027 0.000 0.766 144 E CB 2.785 32.465 29.700 -0.033 0.000 1.142 144 E HN 0.707 nan 8.360 nan 0.000 0.408 145 Q N 1.225 121.020 119.800 -0.007 0.000 2.375 145 Q HA 0.731 5.070 4.340 -0.001 0.000 0.271 145 Q C -1.767 174.218 176.000 -0.025 0.000 1.074 145 Q CA -0.663 55.136 55.803 -0.006 0.000 0.808 145 Q CB 1.995 30.776 28.738 0.072 0.000 1.327 145 Q HN 0.631 nan 8.270 nan 0.000 0.441 146 A N 2.866 125.649 122.820 -0.061 0.000 2.583 146 A HA 0.422 4.741 4.320 -0.001 0.000 0.292 146 A C -1.585 175.921 177.584 -0.129 0.000 1.045 146 A CA -0.818 51.175 52.037 -0.072 0.000 0.672 146 A CB 1.311 20.276 19.000 -0.059 0.000 1.283 146 A HN 0.766 nan 8.150 nan 0.000 0.419 147 E N 0.039 120.172 120.200 -0.112 0.000 2.318 147 E HA 0.415 4.765 4.350 -0.001 0.000 0.265 147 E C -0.039 176.452 176.600 -0.180 0.000 1.069 147 E CA -0.642 55.667 56.400 -0.152 0.000 0.893 147 E CB 0.471 30.129 29.700 -0.070 0.000 1.076 147 E HN 0.496 nan 8.360 nan 0.000 0.414 148 F N 1.271 121.035 119.950 -0.311 0.000 2.120 148 F HA -0.258 4.269 4.527 -0.001 0.000 0.300 148 F C 2.691 178.176 175.800 -0.524 0.000 1.095 148 F CA 1.887 59.552 58.000 -0.559 0.000 1.249 148 F CB -0.737 37.568 39.000 -1.159 0.000 0.995 148 F HN 0.452 nan 8.300 nan 0.000 0.480 149 S N -1.228 114.345 115.700 -0.211 0.000 2.465 149 S HA -0.176 4.294 4.470 -0.001 0.000 0.241 149 S C 1.140 175.796 174.600 0.093 0.000 1.000 149 S CA 1.600 59.844 58.200 0.074 0.000 0.964 149 S CB -0.416 62.874 63.200 0.151 0.000 0.763 149 S HN 0.392 nan 8.310 nan 0.000 0.512 150 D N 0.704 121.125 120.400 0.035 0.000 2.462 150 D HA 0.389 5.028 4.640 -0.001 0.000 0.221 150 D C -0.165 176.157 176.300 0.037 0.000 1.173 150 D CA 0.014 54.037 54.000 0.037 0.000 0.831 150 D CB 0.438 41.246 40.800 0.013 0.000 1.001 150 D HN 0.407 nan 8.370 nan 0.000 0.499 151 L N 0.257 121.514 121.223 0.056 0.000 2.333 151 L HA 0.493 4.832 4.340 -0.001 0.000 0.269 151 L C 0.048 176.977 176.870 0.097 0.000 1.010 151 L CA -0.708 54.171 54.840 0.065 0.000 0.818 151 L CB 1.939 44.037 42.059 0.064 0.000 1.306 151 L HN -0.215 nan 8.230 nan 0.000 0.430 152 N N 1.030 119.776 118.700 0.077 0.000 2.927 152 N HA 0.784 5.524 4.740 -0.001 0.000 0.248 152 N C -1.881 173.664 175.510 0.057 0.000 1.443 152 N CA -0.388 52.705 53.050 0.072 0.000 0.870 152 N CB 2.378 40.897 38.487 0.054 0.000 1.444 152 N HN 0.477 nan 8.380 nan 0.000 0.519 153 L N -1.783 119.466 121.223 0.044 0.000 2.892 153 L HA 0.835 5.174 4.340 -0.001 0.000 0.269 153 L C -1.569 175.300 176.870 -0.002 0.000 1.058 153 L CA -0.963 53.902 54.840 0.042 0.000 0.923 153 L CB 1.100 43.213 42.059 0.090 0.000 1.518 153 L HN 0.167 nan 8.230 nan 0.000 0.402 154 V N -0.153 119.755 119.914 -0.010 0.000 2.733 154 V HA 0.979 5.098 4.120 -0.001 0.000 0.306 154 V C -1.051 174.969 176.094 -0.122 0.000 1.084 154 V CA 0.399 62.633 62.300 -0.109 0.000 0.905 154 V CB 1.603 33.359 31.823 -0.112 0.000 1.010 154 V HN 1.523 nan 8.190 nan 0.000 0.424 155 A N 5.647 128.321 122.820 -0.244 0.000 2.386 155 A HA 0.916 5.236 4.320 -0.001 0.000 0.311 155 A C -1.104 176.367 177.584 -0.188 0.000 1.068 155 A CA -0.584 51.388 52.037 -0.108 0.000 0.743 155 A CB 1.380 20.407 19.000 0.045 0.000 1.258 155 A HN 0.964 nan 8.150 nan 0.000 0.429 156 H N 1.385 120.614 119.070 0.264 0.000 2.492 156 H HA 0.512 5.067 4.556 -0.001 0.000 0.345 156 H C 1.100 176.571 175.328 0.238 0.000 1.136 156 H CA 0.099 56.297 56.048 0.249 0.000 1.202 156 H CB 2.151 32.005 29.762 0.153 0.000 1.524 156 H HN 0.780 nan 8.280 nan 0.000 0.506 157 A N 2.993 126.000 122.820 0.311 0.000 2.019 157 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 157 A C 1.868 179.485 177.584 0.055 0.000 1.164 157 A CA 1.713 53.783 52.037 0.056 0.000 0.644 157 A CB -0.599 18.407 19.000 0.009 0.000 0.805 157 A HN 0.825 nan 8.150 nan 0.000 0.449 158 N N -1.529 117.242 118.700 0.118 0.000 2.459 158 N HA 0.230 4.969 4.740 -0.001 0.000 0.181 158 N C 1.100 176.660 175.510 0.084 0.000 1.046 158 N CA 1.878 54.972 53.050 0.074 0.000 0.904 158 N CB -0.186 38.333 38.487 0.053 0.000 0.964 158 N HN 0.682 nan 8.380 nan 0.000 0.444 159 G N -1.849 107.032 108.800 0.135 0.000 2.481 159 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.200 159 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.200 159 G C 0.409 175.475 174.900 0.276 0.000 1.012 159 G CA -0.207 44.975 45.100 0.137 0.000 0.676 159 G HN 0.707 nan 8.290 nan 0.000 0.488 160 G N 0.634 109.613 108.800 0.297 0.000 2.491 160 G HA2 0.664 4.623 3.960 -0.001 0.000 0.238 160 G HA3 0.664 4.623 3.960 -0.001 0.000 0.238 160 G C -0.250 174.999 174.900 0.581 0.000 1.277 160 G CA 0.845 46.170 45.100 0.374 0.000 0.851 160 G HN 1.777 nan 8.290 nan 0.000 0.573 161 F N -1.031 119.022 119.950 0.172 0.000 2.829 161 F HA 0.694 5.220 4.527 -0.001 0.000 0.319 161 F C -0.945 174.889 175.800 0.056 0.000 1.153 161 F CA -1.369 56.684 58.000 0.089 0.000 0.912 161 F CB 1.240 40.272 39.000 0.053 0.000 1.292 161 F HN 0.754 nan 8.300 nan 0.000 0.447 162 S N 1.541 117.151 115.700 -0.150 0.000 2.566 162 S HA 0.751 5.221 4.470 -0.001 0.000 0.273 162 S C -2.191 172.372 174.600 -0.061 0.000 1.157 162 S CA -0.512 57.535 58.200 -0.255 0.000 0.938 162 S CB 1.601 64.721 63.200 -0.134 0.000 1.087 162 S HN 0.949 nan 8.310 nan 0.000 0.474 163 V N 4.643 124.516 119.914 -0.068 0.000 2.370 163 V HA 0.473 4.592 4.120 -0.001 0.000 0.279 163 V C -0.734 175.355 176.094 -0.009 0.000 1.029 163 V CA -0.657 61.655 62.300 0.021 0.000 0.870 163 V CB 1.550 33.407 31.823 0.057 0.000 0.984 163 V HN 0.839 nan 8.190 nan 0.000 0.451 164 D N 5.124 125.529 120.400 0.008 0.000 2.193 164 D HA 0.471 5.110 4.640 -0.001 0.000 0.244 164 D C -0.300 176.006 176.300 0.010 0.000 1.064 164 D CA -0.146 53.856 54.000 0.002 0.000 0.845 164 D CB 2.117 42.920 40.800 0.006 0.000 1.148 164 D HN 0.418 nan 8.370 nan 0.000 0.464 165 M N 1.645 121.246 119.600 0.002 0.000 2.456 165 M HA 0.266 4.745 4.480 -0.001 0.000 0.324 165 M C -0.714 175.589 176.300 0.005 0.000 1.124 165 M CA -0.032 55.269 55.300 0.002 0.000 0.959 165 M CB 1.400 33.995 32.600 -0.008 0.000 1.692 165 M HN 0.462 nan 8.290 nan 0.000 0.444 176 R N 2.170 122.667 120.500 -0.006 0.000 2.637 176 R HA 0.901 5.240 4.340 -0.001 0.000 0.291 176 R C -0.246 176.043 176.300 -0.018 0.000 0.963 176 R CA -0.507 55.586 56.100 -0.012 0.000 0.901 176 R CB 2.187 32.480 30.300 -0.012 0.000 1.160 176 R HN 0.632 nan 8.270 nan 0.000 0.457 177 S N 3.630 119.314 115.700 -0.028 0.000 2.549 177 S HA 0.739 5.208 4.470 -0.001 0.000 0.297 177 S C 0.032 174.595 174.600 -0.062 0.000 1.115 177 S CA -0.873 57.301 58.200 -0.044 0.000 1.059 177 S CB 1.136 64.307 63.200 -0.049 0.000 1.046 177 S HN 0.693 nan 8.310 nan 0.000 0.506 178 L N -1.222 119.951 121.223 -0.084 0.000 2.491 178 L HA 0.739 5.079 4.340 -0.001 0.000 0.254 178 L C -1.236 175.522 176.870 -0.187 0.000 1.048 178 L CA -1.250 53.530 54.840 -0.101 0.000 0.855 178 L CB 1.857 43.882 42.059 -0.056 0.000 1.466 178 L HN 0.583 nan 8.230 nan 0.000 0.409 179 K N 1.004 121.288 120.400 -0.194 0.000 2.646 179 K HA 0.449 4.768 4.320 -0.001 0.000 0.210 179 K C -2.674 173.933 176.600 0.011 0.000 1.020 179 K CA -1.487 54.600 56.287 -0.335 0.000 1.040 179 K CB 1.527 33.751 32.500 -0.460 0.000 1.253 179 K HN 0.358 nan 8.250 nan 0.000 0.532 180 P HA 0.022 nan 4.420 nan 0.000 0.268 180 P C -0.129 177.307 177.300 0.227 0.000 1.204 180 P CA -0.026 63.169 63.100 0.158 0.000 0.768 180 P CB 0.772 32.546 31.700 0.123 0.000 0.842 181 D N 1.155 121.651 120.400 0.160 0.000 2.346 181 D HA 0.115 4.755 4.640 -0.001 0.000 0.206 181 D C 0.059 176.473 176.300 0.190 0.000 1.001 181 D CA 1.006 55.106 54.000 0.165 0.000 0.871 181 D CB 0.262 41.146 40.800 0.140 0.000 0.943 181 D HN 0.268 nan 8.370 nan 0.000 0.518 182 F N 0.128 120.070 119.950 -0.013 0.000 2.693 182 F HA 0.317 4.843 4.527 -0.001 0.000 0.309 182 F C -1.588 174.166 175.800 -0.076 0.000 1.129 182 F CA -0.892 57.079 58.000 -0.048 0.000 0.948 182 F CB 1.683 40.641 39.000 -0.070 0.000 1.315 182 F HN -0.418 nan 8.300 nan 0.000 0.447 183 V N 3.953 123.785 119.914 -0.136 0.000 2.841 183 V HA 0.600 4.719 4.120 -0.001 0.000 0.310 183 V C -1.575 174.516 176.094 -0.006 0.000 1.090 183 V CA -0.814 61.445 62.300 -0.068 0.000 0.930 183 V CB 1.833 33.568 31.823 -0.147 0.000 1.014 183 V HN 0.645 nan 8.190 nan 0.000 0.425 184 L N 5.337 126.518 121.223 -0.070 0.000 2.325 184 L HA 0.693 5.032 4.340 -0.001 0.000 0.281 184 L C -0.830 175.908 176.870 -0.220 0.000 1.004 184 L CA -0.029 54.735 54.840 -0.126 0.000 0.823 184 L CB 1.214 43.114 42.059 -0.264 0.000 1.236 184 L HN 0.598 nan 8.230 nan 0.000 0.415 185 I N 6.027 126.493 120.570 -0.174 0.000 2.328 185 I HA 0.448 4.617 4.170 -0.001 0.000 0.287 185 I C 0.600 176.615 176.117 -0.171 0.000 1.012 185 I CA -0.511 60.673 61.300 -0.194 0.000 1.195 185 I CB 1.095 39.046 38.000 -0.081 0.000 1.350 185 I HN 0.592 nan 8.210 nan 0.000 0.464 186 R N 3.708 124.085 120.500 -0.204 0.000 2.397 186 R HA 0.253 4.592 4.340 -0.001 0.000 0.241 186 R C 0.160 176.382 176.300 -0.129 0.000 0.914 186 R CA 0.012 56.033 56.100 -0.132 0.000 1.071 186 R CB 0.516 30.775 30.300 -0.067 0.000 1.116 186 R HN 0.611 nan 8.270 nan 0.000 0.524 187 Q N -0.017 119.704 119.800 -0.132 0.000 2.248 187 Q HA 0.224 4.564 4.340 -0.001 0.000 0.263 187 Q C -0.775 175.320 176.000 0.158 0.000 1.007 187 Q CA -0.699 55.089 55.803 -0.025 0.000 0.877 187 Q CB 1.466 30.197 28.738 -0.013 0.000 1.315 187 Q HN 0.169 nan 8.270 nan 0.000 0.454 188 H N 1.271 120.474 119.070 0.223 0.000 2.899 188 H HA 0.074 4.629 4.556 -0.001 0.000 0.303 188 H C 0.204 175.746 175.328 0.356 0.000 1.042 188 H CA 0.448 56.609 56.048 0.187 0.000 1.479 188 H CB 1.366 31.061 29.762 -0.110 0.000 1.493 188 H HN 0.827 nan 8.280 nan 0.000 0.534 189 A N 4.362 127.432 122.820 0.417 0.000 2.119 189 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 189 A C 0.269 178.001 177.584 0.247 0.000 1.153 189 A CA 0.715 52.795 52.037 0.072 0.000 0.692 189 A CB 0.026 19.085 19.000 0.099 0.000 0.799 189 A HN 0.465 nan 8.150 nan 0.000 0.458 190 F N -1.571 118.521 119.950 0.236 0.000 2.628 190 F HA 0.577 5.104 4.527 -0.001 0.000 0.309 190 F C -0.699 175.349 175.800 0.415 0.000 1.108 190 F CA -0.735 57.368 58.000 0.173 0.000 0.971 190 F CB 1.672 40.650 39.000 -0.036 0.000 1.279 190 F HN -0.151 nan 8.300 nan 0.000 0.441 191 S N 5.549 120.894 115.700 -0.592 0.000 2.543 191 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 191 S C 0.018 174.081 174.600 -0.895 0.000 1.148 191 S CA -0.663 57.222 58.200 -0.525 0.000 0.914 191 S CB 1.465 64.578 63.200 -0.146 0.000 1.096 191 S HN 0.780 nan 8.310 nan 0.000 0.471 192 M N 2.883 122.073 119.600 -0.684 0.000 2.618 192 M HA 0.193 4.673 4.480 -0.001 0.000 0.240 192 M C 0.928 177.052 176.300 -0.293 0.000 1.123 192 M CA 0.186 55.192 55.300 -0.489 0.000 1.060 192 M CB -0.422 31.992 32.600 -0.309 0.000 1.535 192 M HN 0.693 nan 8.290 nan 0.000 0.507 193 A N 1.036 123.699 122.820 -0.263 0.000 2.313 193 A HA 0.323 4.642 4.320 -0.001 0.000 0.261 193 A C 0.308 177.804 177.584 -0.145 0.000 1.090 193 A CA -0.427 51.513 52.037 -0.163 0.000 0.807 193 A CB 0.311 19.239 19.000 -0.119 0.000 1.055 193 A HN 0.408 nan 8.150 nan 0.000 0.492 194 R N 0.442 120.883 120.500 -0.098 0.000 2.585 194 R HA -0.015 4.324 4.340 -0.001 0.000 0.275 194 R C -0.152 176.100 176.300 -0.080 0.000 1.018 194 R CA 0.768 56.819 56.100 -0.083 0.000 1.072 194 R CB -0.084 30.184 30.300 -0.053 0.000 0.953 194 R HN 0.857 nan 8.270 nan 0.000 0.419 195 N N 1.008 119.647 118.700 -0.103 0.000 2.753 195 N HA -0.165 4.574 4.740 -0.001 0.000 0.251 195 N C 0.331 175.697 175.510 -0.241 0.000 1.097 195 N CA 1.440 54.416 53.050 -0.123 0.000 0.786 195 N CB -1.158 37.319 38.487 -0.016 0.000 1.137 195 N HN 0.844 nan 8.380 nan 0.000 0.566 196 G N -1.039 107.598 108.800 -0.272 0.000 3.337 196 G HA2 0.045 4.005 3.960 -0.001 0.000 0.246 196 G HA3 0.045 4.005 3.960 -0.001 0.000 0.246 196 G C -0.135 174.478 174.900 -0.479 0.000 1.131 196 G CA 0.015 44.939 45.100 -0.293 0.000 0.773 196 G HN 0.275 nan 8.290 nan 0.000 0.544 197 D N 0.308 120.393 120.400 -0.525 0.000 2.411 197 D HA 0.270 4.909 4.640 -0.001 0.000 0.225 197 D C -0.425 175.590 176.300 -0.476 0.000 1.156 197 D CA -0.744 53.151 54.000 -0.176 0.000 0.874 197 D CB 0.499 41.335 40.800 0.060 0.000 1.034 197 D HN 0.188 nan 8.370 nan 0.000 0.502 198 Y N 2.277 122.556 120.300 -0.036 0.000 2.696 198 Y HA 0.291 4.840 4.550 -0.001 0.000 0.260 198 Y C 1.910 177.662 175.900 -0.248 0.000 1.165 198 Y CA -0.474 57.471 58.100 -0.258 0.000 1.189 198 Y CB 0.295 38.311 38.460 -0.740 0.000 1.180 198 Y HN 0.264 nan 8.280 nan 0.000 0.538 199 R N 0.130 120.598 120.500 -0.055 0.000 2.081 199 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 199 R C 2.354 178.649 176.300 -0.007 0.000 1.131 199 R CA 1.802 57.850 56.100 -0.087 0.000 0.960 199 R CB -0.328 29.818 30.300 -0.256 0.000 0.856 199 R HN 0.382 nan 8.270 nan 0.000 0.436 200 S N 0.804 116.497 115.700 -0.013 0.000 2.442 200 S HA -0.085 4.384 4.470 -0.001 0.000 0.236 200 S C 1.945 176.564 174.600 0.032 0.000 1.007 200 S CA 0.909 59.113 58.200 0.007 0.000 0.965 200 S CB -0.291 62.902 63.200 -0.011 0.000 0.773 200 S HN 0.250 nan 8.310 nan 0.000 0.504 201 L N 0.568 121.829 121.223 0.062 0.000 2.179 201 L HA 0.075 4.415 4.340 -0.001 0.000 0.208 201 L C 2.564 179.509 176.870 0.124 0.000 1.096 201 L CA 0.485 55.390 54.840 0.109 0.000 0.779 201 L CB -0.430 41.741 42.059 0.187 0.000 0.922 201 L HN 0.250 nan 8.230 nan 0.000 0.443 202 V N 0.227 120.209 119.914 0.114 0.000 2.453 202 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 202 V C 2.301 178.459 176.094 0.106 0.000 1.048 202 V CA 1.557 63.940 62.300 0.138 0.000 1.049 202 V CB -0.134 31.779 31.823 0.151 0.000 0.672 202 V HN 0.298 nan 8.190 nan 0.000 0.457 203 I N 0.651 121.280 120.570 0.098 0.000 2.226 203 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 203 I C 2.590 178.745 176.117 0.063 0.000 1.100 203 I CA 1.697 63.035 61.300 0.064 0.000 1.374 203 I CB -0.906 37.127 38.000 0.056 0.000 1.057 203 I HN 0.409 nan 8.210 nan 0.000 0.413 204 G N 1.082 109.901 108.800 0.032 0.000 2.418 204 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 204 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 204 G C 1.717 176.643 174.900 0.042 0.000 1.158 204 G CA 0.465 45.567 45.100 0.002 0.000 0.771 204 G HN 0.255 nan 8.290 nan 0.000 0.545 205 L N -0.222 121.025 121.223 0.041 0.000 2.046 205 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 205 L C 2.929 179.769 176.870 -0.050 0.000 1.077 205 L CA 1.438 56.275 54.840 -0.005 0.000 0.747 205 L CB -0.341 41.731 42.059 0.022 0.000 0.896 205 L HN 0.253 nan 8.230 nan 0.000 0.432 206 Q N -0.640 119.155 119.800 -0.007 0.000 2.119 206 Q HA -0.241 4.098 4.340 -0.001 0.000 0.201 206 Q C 2.051 178.035 176.000 -0.027 0.000 0.972 206 Q CA 1.588 57.370 55.803 -0.035 0.000 0.847 206 Q CB -0.389 28.332 28.738 -0.028 0.000 0.903 206 Q HN 0.475 nan 8.270 nan 0.000 0.433 207 Y N -0.373 119.859 120.300 -0.113 0.000 2.274 207 Y HA -0.048 4.501 4.550 -0.001 0.000 0.290 207 Y C 1.800 177.613 175.900 -0.145 0.000 1.145 207 Y CA 1.494 59.530 58.100 -0.107 0.000 1.203 207 Y CB -0.241 38.170 38.460 -0.080 0.000 0.984 207 Y HN 0.203 nan 8.280 nan 0.000 0.533 208 A N -0.782 122.036 122.820 -0.004 0.000 2.251 208 A HA 0.314 4.634 4.320 -0.001 0.000 0.209 208 A C 1.851 179.212 177.584 -0.373 0.000 1.187 208 A CA 0.754 52.630 52.037 -0.269 0.000 0.823 208 A CB -1.193 17.445 19.000 -0.603 0.000 0.846 208 A HN 0.809 nan 8.150 nan 0.000 0.486 209 G N -0.364 108.292 108.800 -0.240 0.000 2.160 209 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.251 209 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.251 209 G C 0.069 174.831 174.900 -0.229 0.000 1.008 209 G CA 0.322 45.296 45.100 -0.210 0.000 0.724 209 G HN 0.550 nan 8.290 nan 0.000 0.514 210 I N 1.434 121.839 120.570 -0.275 0.000 2.452 210 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 210 I C -1.554 174.391 176.117 -0.287 0.000 1.079 210 I CA -1.977 59.168 61.300 -0.258 0.000 1.387 210 I CB 0.716 38.576 38.000 -0.233 0.000 1.404 210 I HN -0.091 nan 8.210 nan 0.000 0.522 211 P HA 0.143 nan 4.420 nan 0.000 0.272 211 P C -0.521 176.156 177.300 -1.039 0.000 1.223 211 P CA -0.152 62.614 63.100 -0.556 0.000 0.784 211 P CB 0.963 32.404 31.700 -0.431 0.000 0.923 212 S N 0.980 116.193 115.700 -0.811 0.000 2.615 212 S HA 0.616 5.086 4.470 -0.001 0.000 0.269 212 S C -1.835 172.659 174.600 -0.176 0.000 1.161 212 S CA -0.624 57.198 58.200 -0.630 0.000 0.817 212 S CB 0.969 63.986 63.200 -0.304 0.000 1.131 212 S HN 0.065 nan 8.310 nan 0.000 0.467 213 V N 3.744 123.662 119.914 0.006 0.000 2.482 213 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 213 V C -0.345 175.747 176.094 -0.004 0.000 1.026 213 V CA -0.960 61.385 62.300 0.075 0.000 0.856 213 V CB 1.568 33.491 31.823 0.167 0.000 1.001 213 V HN 0.890 nan 8.190 nan 0.000 0.424 214 N N 1.852 120.538 118.700 -0.022 0.000 2.294 214 N HA 0.200 4.940 4.740 -0.001 0.000 0.248 214 N C 0.585 176.101 175.510 0.011 0.000 1.300 214 N CA -0.042 53.008 53.050 -0.000 0.000 0.925 214 N CB 0.641 39.106 38.487 -0.036 0.000 1.188 214 N HN 0.820 nan 8.380 nan 0.000 0.512 215 S N -0.268 115.459 115.700 0.045 0.000 2.558 215 S HA 0.010 4.479 4.470 -0.001 0.000 0.287 215 S C 1.756 176.393 174.600 0.062 0.000 1.321 215 S CA -0.422 57.807 58.200 0.050 0.000 1.048 215 S CB 0.126 63.393 63.200 0.112 0.000 0.844 215 S HN 0.440 nan 8.310 nan 0.000 0.512 216 L N 0.918 122.163 121.223 0.037 0.000 2.083 216 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 216 L C 2.692 179.633 176.870 0.118 0.000 1.083 216 L CA 2.016 56.892 54.840 0.061 0.000 0.752 216 L CB -0.865 41.206 42.059 0.019 0.000 0.899 216 L HN 0.919 nan 8.230 nan 0.000 0.433 217 H N 0.348 119.439 119.070 0.035 0.000 2.319 217 H HA -0.195 4.360 4.556 -0.001 0.000 0.299 217 H C 2.485 177.872 175.328 0.098 0.000 1.092 217 H CA 2.028 58.105 56.048 0.047 0.000 1.302 217 H CB -0.027 29.762 29.762 0.046 0.000 1.373 217 H HN 0.369 nan 8.280 nan 0.000 0.497 218 S N -0.767 115.003 115.700 0.117 0.000 2.383 218 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 218 S C 2.311 177.004 174.600 0.155 0.000 1.026 218 S CA 1.214 59.506 58.200 0.154 0.000 0.981 218 S CB -0.849 62.517 63.200 0.276 0.000 0.818 218 S HN 0.225 nan 8.310 nan 0.000 0.472 219 V N 0.912 120.893 119.914 0.111 0.000 2.295 219 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 219 V C 2.285 178.474 176.094 0.159 0.000 1.049 219 V CA 2.137 64.518 62.300 0.136 0.000 1.024 219 V CB -1.120 30.780 31.823 0.128 0.000 0.648 219 V HN 0.641 nan 8.190 nan 0.000 0.447 220 Y N 1.536 121.813 120.300 -0.038 0.000 2.145 220 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 220 Y C 2.437 178.230 175.900 -0.179 0.000 1.145 220 Y CA 2.035 60.069 58.100 -0.110 0.000 1.148 220 Y CB -0.314 38.061 38.460 -0.141 0.000 0.981 220 Y HN 0.268 nan 8.280 nan 0.000 0.507 221 N N -0.681 117.932 118.700 -0.146 0.000 2.512 221 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 221 N C 0.945 176.380 175.510 -0.125 0.000 1.073 221 N CA 0.662 53.492 53.050 -0.367 0.000 0.911 221 N CB -0.252 37.541 38.487 -1.157 0.000 0.964 221 N HN 0.331 nan 8.380 nan 0.000 0.447 222 F N 0.396 120.300 119.950 -0.076 0.000 2.789 222 F HA 0.089 4.615 4.527 -0.001 0.000 0.300 222 F C 1.762 177.676 175.800 0.190 0.000 1.132 222 F CA -0.050 58.059 58.000 0.182 0.000 1.404 222 F CB 0.009 39.153 39.000 0.240 0.000 1.114 222 F HN 0.007 nan 8.300 nan 0.000 0.584 223 C N 0.338 119.669 119.300 0.052 0.000 2.525 223 C HA -0.008 4.452 4.460 -0.001 0.000 0.279 223 C C 0.149 174.816 174.990 -0.539 0.000 1.437 223 C CA 0.436 59.316 59.018 -0.230 0.000 1.704 223 C CB -1.655 25.832 27.740 -0.421 0.000 1.672 223 C HN 0.176 nan 8.230 nan 0.000 0.582 224 D N -0.347 119.980 120.400 -0.120 0.000 2.386 224 D HA 0.096 4.736 4.640 -0.001 0.000 0.247 224 D C 0.411 176.947 176.300 0.393 0.000 1.336 224 D CA -0.271 53.828 54.000 0.164 0.000 0.976 224 D CB 0.845 41.683 40.800 0.063 0.000 1.257 224 D HN 0.170 nan 8.370 nan 0.000 0.570 225 K N 1.179 121.990 120.400 0.686 0.000 2.089 225 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 225 K C -0.915 175.832 176.600 0.246 0.000 1.048 225 K CA 1.574 58.102 56.287 0.402 0.000 0.926 225 K CB -0.329 32.365 32.500 0.324 0.000 0.714 225 K HN 0.269 nan 8.250 nan 0.000 0.448 226 P HA -0.184 nan 4.420 nan 0.000 0.221 226 P C 0.694 178.007 177.300 0.021 0.000 1.150 226 P CA 0.805 63.900 63.100 -0.009 0.000 0.800 226 P CB -0.110 31.433 31.700 -0.262 0.000 0.787 227 W N 0.315 121.534 121.300 -0.136 0.000 2.402 227 W HA -0.109 4.551 4.660 -0.001 0.000 0.286 227 W C 1.154 177.694 176.519 0.035 0.000 1.221 227 W CA 0.884 58.181 57.345 -0.079 0.000 1.257 227 W CB -0.096 29.321 29.460 -0.072 0.000 1.120 227 W HN -0.241 nan 8.180 nan 0.000 0.551 228 V N 0.377 120.346 119.914 0.091 0.000 2.591 228 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 228 V C 1.853 177.883 176.094 -0.107 0.000 1.053 228 V CA 1.538 63.779 62.300 -0.099 0.000 1.068 228 V CB -1.159 30.488 31.823 -0.293 0.000 0.689 228 V HN 0.048 nan 8.190 nan 0.000 0.462 229 F N 1.571 121.451 119.950 -0.116 0.000 2.186 229 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 229 F C 2.353 178.063 175.800 -0.149 0.000 1.090 229 F CA 1.236 59.179 58.000 -0.095 0.000 1.307 229 F CB -0.331 38.640 39.000 -0.048 0.000 1.019 229 F HN 0.090 nan 8.300 nan 0.000 0.489 230 A N -0.227 122.577 122.820 -0.028 0.000 1.948 230 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 230 A C 2.146 179.562 177.584 -0.280 0.000 1.177 230 A CA 1.749 53.689 52.037 -0.163 0.000 0.636 230 A CB -0.685 18.145 19.000 -0.283 0.000 0.815 230 A HN 0.453 nan 8.150 nan 0.000 0.449 231 Q N -0.838 118.733 119.800 -0.381 0.000 2.119 231 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 231 Q C 2.167 177.962 176.000 -0.342 0.000 0.972 231 Q CA 1.490 57.035 55.803 -0.431 0.000 0.847 231 Q CB -0.382 27.991 28.738 -0.608 0.000 0.903 231 Q HN 0.781 nan 8.270 nan 0.000 0.433 232 M N -0.327 119.073 119.600 -0.332 0.000 2.254 232 M HA -0.108 4.371 4.480 -0.001 0.000 0.265 232 M C 2.236 178.404 176.300 -0.218 0.000 1.066 232 M CA 0.761 55.897 55.300 -0.273 0.000 1.123 232 M CB -0.174 32.225 32.600 -0.335 0.000 1.388 232 M HN -0.027 nan 8.290 nan 0.000 0.425 233 V N 0.598 120.364 119.914 -0.246 0.000 2.287 233 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 233 V C 2.423 178.486 176.094 -0.052 0.000 1.053 233 V CA 2.165 64.414 62.300 -0.084 0.000 1.027 233 V CB -0.881 30.928 31.823 -0.024 0.000 0.646 233 V HN 0.502 nan 8.190 nan 0.000 0.447 234 R N -0.182 120.236 120.500 -0.137 0.000 2.081 234 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 234 R C 2.270 178.464 176.300 -0.176 0.000 1.131 234 R CA 1.633 57.644 56.100 -0.147 0.000 0.960 234 R CB -0.278 29.910 30.300 -0.187 0.000 0.856 234 R HN 0.461 nan 8.270 nan 0.000 0.436 235 L N -0.457 120.617 121.223 -0.249 0.000 2.027 235 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 235 L C 2.647 179.322 176.870 -0.325 0.000 1.074 235 L CA 1.761 56.370 54.840 -0.385 0.000 0.745 235 L CB -0.739 40.913 42.059 -0.679 0.000 0.898 235 L HN 0.401 nan 8.230 nan 0.000 0.433 236 H N 0.641 119.575 119.070 -0.226 0.000 2.387 236 H HA -0.238 4.318 4.556 -0.001 0.000 0.299 236 H C 2.186 177.491 175.328 -0.038 0.000 1.099 236 H CA 2.062 58.108 56.048 -0.003 0.000 1.315 236 H CB 0.076 29.883 29.762 0.075 0.000 1.380 236 H HN 0.048 nan 8.280 nan 0.000 0.513 237 K N 0.636 120.924 120.400 -0.186 0.000 2.057 237 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 237 K C 2.311 178.793 176.600 -0.198 0.000 1.049 237 K CA 1.830 57.996 56.287 -0.202 0.000 0.931 237 K CB -0.122 32.322 32.500 -0.094 0.000 0.714 237 K HN 0.358 nan 8.250 nan 0.000 0.440 238 K N -0.219 120.076 120.400 -0.176 0.000 2.098 238 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 238 K C 1.920 178.439 176.600 -0.135 0.000 1.051 238 K CA 0.918 57.119 56.287 -0.143 0.000 0.957 238 K CB 0.035 32.451 32.500 -0.139 0.000 0.738 238 K HN 0.133 nan 8.250 nan 0.000 0.447 239 L N 0.339 121.471 121.223 -0.152 0.000 2.179 239 L HA 0.131 4.470 4.340 -0.001 0.000 0.208 239 L C 0.872 177.707 176.870 -0.060 0.000 1.096 239 L CA 0.463 55.254 54.840 -0.081 0.000 0.779 239 L CB -0.392 41.640 42.059 -0.045 0.000 0.922 239 L HN 0.521 nan 8.230 nan 0.000 0.443 240 G N -0.739 107.962 108.800 -0.166 0.000 2.733 240 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.686 240 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.686 240 G C 0.362 175.255 174.900 -0.012 0.000 1.373 240 G CA -0.250 44.749 45.100 -0.168 0.000 0.838 240 G HN 0.008 nan 8.290 nan 0.000 0.588 241 T N 0.738 115.325 114.554 0.055 0.000 2.759 241 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 241 T C 2.089 176.865 174.700 0.127 0.000 1.042 241 T CA 2.040 64.250 62.100 0.183 0.000 1.140 241 T CB -0.169 68.796 68.868 0.162 0.000 0.864 241 T HN 0.588 nan 8.240 nan 0.000 0.455 242 E N 0.855 121.109 120.200 0.091 0.000 2.338 242 E HA -0.059 4.290 4.350 -0.001 0.000 0.197 242 E C 2.020 178.704 176.600 0.140 0.000 1.007 242 E CA 0.724 57.178 56.400 0.090 0.000 0.849 242 E CB -0.016 29.716 29.700 0.054 0.000 0.774 242 E HN 0.542 nan 8.360 nan 0.000 0.506 243 E N -1.067 119.242 120.200 0.181 0.000 2.290 243 E HA 0.083 4.433 4.350 -0.001 0.000 0.199 243 E C -0.093 176.794 176.600 0.478 0.000 0.912 243 E CA 0.075 56.633 56.400 0.263 0.000 0.924 243 E CB 0.420 30.233 29.700 0.187 0.000 0.901 243 E HN 0.055 nan 8.360 nan 0.000 0.487 244 F N 2.927 122.979 119.950 0.170 0.000 2.824 244 F HA 0.274 4.800 4.527 -0.001 0.000 0.375 244 F C -2.394 173.403 175.800 -0.006 0.000 1.190 244 F CA -2.463 55.567 58.000 0.049 0.000 1.180 244 F CB 1.722 40.740 39.000 0.031 0.000 1.477 244 F HN -0.252 nan 8.300 nan 0.000 0.542 245 P HA 0.031 nan 4.420 nan 0.000 0.235 245 P C -0.196 176.850 177.300 -0.425 0.000 1.765 245 P CA -0.037 62.910 63.100 -0.254 0.000 1.034 245 P CB 0.263 31.828 31.700 -0.226 0.000 1.984 246 L N 3.211 124.199 121.223 -0.391 0.000 2.462 246 L HA 0.107 4.446 4.340 -0.001 0.000 0.272 246 L C 0.542 177.257 176.870 -0.259 0.000 1.166 246 L CA -0.362 54.230 54.840 -0.413 0.000 0.880 246 L CB -0.183 41.635 42.059 -0.401 0.000 1.142 246 L HN 0.184 nan 8.230 nan 0.000 0.473 247 I N 3.832 124.355 120.570 -0.078 0.000 2.872 247 I HA -0.052 4.117 4.170 -0.001 0.000 0.291 247 I C 0.198 176.354 176.117 0.065 0.000 1.216 247 I CA -0.038 61.296 61.300 0.056 0.000 1.424 247 I CB 0.403 38.466 38.000 0.105 0.000 1.351 247 I HN 0.659 nan 8.210 nan 0.000 0.592 248 D N 6.221 126.640 120.400 0.031 0.000 2.401 248 D HA 0.115 4.754 4.640 -0.001 0.000 0.254 248 D C -0.537 175.769 176.300 0.009 0.000 1.192 248 D CA 0.570 54.575 54.000 0.009 0.000 0.885 248 D CB 0.484 41.280 40.800 -0.007 0.000 1.147 248 D HN 0.486 nan 8.370 nan 0.000 0.478 249 Q N 1.670 121.474 119.800 0.006 0.000 2.379 249 Q HA 0.451 4.790 4.340 -0.001 0.000 0.278 249 Q C -1.410 174.522 176.000 -0.114 0.000 1.068 249 Q CA -0.729 55.010 55.803 -0.107 0.000 0.816 249 Q CB 1.656 30.166 28.738 -0.380 0.000 1.387 249 Q HN 0.315 nan 8.270 nan 0.000 0.413 250 T N 2.792 117.253 114.554 -0.155 0.000 2.829 250 T HA 0.479 4.829 4.350 -0.001 0.000 0.280 250 T C -1.381 173.110 174.700 -0.348 0.000 0.999 250 T CA -0.331 61.621 62.100 -0.247 0.000 0.983 250 T CB 0.502 69.177 68.868 -0.321 0.000 0.968 250 T HN 0.418 nan 8.240 nan 0.000 0.446 251 F N 3.496 123.169 119.950 -0.462 0.000 2.421 251 F HA 0.625 5.151 4.527 -0.001 0.000 0.337 251 F C -1.581 173.954 175.800 -0.442 0.000 1.105 251 F CA -1.223 56.563 58.000 -0.357 0.000 1.049 251 F CB 0.783 39.672 39.000 -0.186 0.000 1.139 251 F HN 0.491 nan 8.300 nan 0.000 0.479 252 Y N 7.045 126.840 120.300 -0.841 0.000 2.338 252 Y HA 0.357 4.906 4.550 -0.001 0.000 0.328 252 Y C -1.944 173.420 175.900 -0.894 0.000 0.965 252 Y CA -2.392 55.346 58.100 -0.603 0.000 1.208 252 Y CB 1.280 39.583 38.460 -0.261 0.000 1.132 252 Y HN 0.466 nan 8.280 nan 0.000 0.469 253 P HA -0.156 nan 4.420 nan 0.000 0.218 253 P C -0.640 176.661 177.300 0.001 0.000 1.148 253 P CA 1.581 64.595 63.100 -0.144 0.000 0.822 253 P CB 0.320 32.077 31.700 0.095 0.000 0.784 254 N N -4.133 114.559 118.700 -0.012 0.000 3.020 254 N HA 0.021 4.761 4.740 -0.001 0.000 0.248 254 N C 0.849 176.344 175.510 -0.024 0.000 1.480 254 N CA -0.797 52.268 53.050 0.026 0.000 0.874 254 N CB -0.393 38.115 38.487 0.035 0.000 1.433 254 N HN -0.105 nan 8.380 nan 0.000 0.530 255 H N -0.230 118.785 119.070 -0.091 0.000 2.457 255 H HA 0.020 4.575 4.556 -0.001 0.000 0.297 255 H C 0.379 175.623 175.328 -0.140 0.000 1.092 255 H CA 1.368 57.321 56.048 -0.158 0.000 1.309 255 H CB -0.049 29.623 29.762 -0.150 0.000 1.382 255 H HN 0.632 nan 8.280 nan 0.000 0.535 256 K N 0.394 120.313 120.400 -0.803 0.000 2.281 256 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 256 K C 1.775 178.245 176.600 -0.216 0.000 1.046 256 K CA 1.254 57.220 56.287 -0.536 0.000 0.938 256 K CB 0.183 32.438 32.500 -0.409 0.000 0.737 256 K HN 0.348 nan 8.250 nan 0.000 0.458 257 E N 0.127 120.252 120.200 -0.125 0.000 2.442 257 E HA 0.046 4.396 4.350 -0.001 0.000 0.195 257 E C 0.298 176.898 176.600 -0.001 0.000 1.030 257 E CA 0.313 56.734 56.400 0.034 0.000 0.869 257 E CB 0.222 30.040 29.700 0.197 0.000 0.857 257 E HN 0.344 nan 8.360 nan 0.000 0.505 258 M N 1.567 120.987 119.600 -0.300 0.000 2.383 258 M HA 0.151 4.630 4.480 -0.001 0.000 0.337 258 M C 0.919 177.177 176.300 -0.071 0.000 1.422 258 M CA 0.116 55.116 55.300 -0.499 0.000 1.333 258 M CB 0.419 32.548 32.600 -0.786 0.000 1.488 258 M HN -0.045 nan 8.290 nan 0.000 0.454 259 L N 0.684 122.001 121.223 0.157 0.000 2.526 259 L HA 0.296 4.636 4.340 -0.001 0.000 0.210 259 L C 0.767 177.825 176.870 0.314 0.000 1.048 259 L CA 0.044 54.997 54.840 0.189 0.000 0.852 259 L CB 0.299 42.426 42.059 0.113 0.000 1.128 259 L HN 0.744 nan 8.230 nan 0.000 0.482 260 S N -2.175 113.673 115.700 0.248 0.000 2.655 260 S HA 0.488 4.957 4.470 -0.001 0.000 0.266 260 S C -0.903 173.464 174.600 -0.389 0.000 1.149 260 S CA -0.671 57.503 58.200 -0.044 0.000 0.818 260 S CB 1.993 65.216 63.200 0.037 0.000 1.130 260 S HN -0.057 nan 8.310 nan 0.000 0.476 261 S N -0.546 114.825 115.700 -0.550 0.000 2.568 261 S HA 0.646 5.115 4.470 -0.001 0.000 0.293 261 S C 1.061 175.388 174.600 -0.455 0.000 1.089 261 S CA 0.068 57.878 58.200 -0.650 0.000 0.945 261 S CB 1.316 63.806 63.200 -1.184 0.000 1.077 261 S HN 1.006 nan 8.310 nan 0.000 0.485 262 T N 0.993 115.345 114.554 -0.336 0.000 2.737 262 T HA 0.081 4.430 4.350 -0.001 0.000 0.265 262 T C 1.116 175.668 174.700 -0.247 0.000 1.038 262 T CA 1.558 63.530 62.100 -0.212 0.000 1.144 262 T CB -0.778 68.004 68.868 -0.144 0.000 0.866 262 T HN 0.890 nan 8.240 nan 0.000 0.434 263 T N -1.174 113.160 114.554 -0.367 0.000 2.887 263 T HA 0.678 5.028 4.350 -0.001 0.000 0.292 263 T C -1.750 172.622 174.700 -0.547 0.000 1.087 263 T CA -1.068 60.852 62.100 -0.299 0.000 1.009 263 T CB 1.853 70.635 68.868 -0.142 0.000 1.203 263 T HN 0.208 nan 8.240 nan 0.000 0.518 264 Y N 0.263 120.517 120.300 -0.077 0.000 2.581 264 Y HA 0.673 5.222 4.550 -0.001 0.000 0.345 264 Y C -2.095 173.773 175.900 -0.053 0.000 1.036 264 Y CA -1.913 56.139 58.100 -0.080 0.000 1.042 264 Y CB 1.602 40.003 38.460 -0.097 0.000 1.289 264 Y HN 0.667 nan 8.280 nan 0.000 0.471 265 P HA 0.468 nan 4.420 nan 0.000 0.276 265 P C -1.163 176.180 177.300 0.072 0.000 1.252 265 P CA -0.400 62.753 63.100 0.089 0.000 0.802 265 P CB 1.681 33.264 31.700 -0.195 0.000 1.035 266 V N -2.051 117.908 119.914 0.074 0.000 3.001 266 V HA 0.607 4.726 4.120 -0.001 0.000 0.314 266 V C -0.548 175.584 176.094 0.064 0.000 1.099 266 V CA -0.986 61.343 62.300 0.049 0.000 0.989 266 V CB 1.873 33.692 31.823 -0.006 0.000 1.040 266 V HN 0.259 nan 8.190 nan 0.000 0.434 267 V N 2.804 122.768 119.914 0.084 0.000 2.370 267 V HA 0.501 4.621 4.120 -0.001 0.000 0.283 267 V C -0.036 176.159 176.094 0.168 0.000 1.023 267 V CA -0.410 61.953 62.300 0.105 0.000 0.857 267 V CB 1.479 33.390 31.823 0.148 0.000 0.985 267 V HN 0.772 nan 8.190 nan 0.000 0.443 268 V N 5.903 125.932 119.914 0.191 0.000 2.472 268 V HA 0.478 4.597 4.120 -0.001 0.000 0.290 268 V C -0.023 176.168 176.094 0.162 0.000 1.037 268 V CA -0.770 61.638 62.300 0.180 0.000 0.908 268 V CB 1.721 33.626 31.823 0.136 0.000 0.985 268 V HN 0.829 nan 8.190 nan 0.000 0.454 269 K N 5.673 126.158 120.400 0.140 0.000 2.535 269 K HA 0.592 4.911 4.320 -0.001 0.000 0.253 269 K C -0.990 175.674 176.600 0.107 0.000 0.953 269 K CA -0.440 55.917 56.287 0.118 0.000 0.863 269 K CB 1.968 34.537 32.500 0.115 0.000 1.111 269 K HN 0.583 nan 8.250 nan 0.000 0.431 270 M N 2.079 121.712 119.600 0.055 0.000 2.180 270 M HA 0.234 4.713 4.480 -0.001 0.000 0.358 270 M C 1.049 177.337 176.300 -0.020 0.000 1.233 270 M CA 0.276 55.585 55.300 0.016 0.000 1.114 270 M CB 1.119 33.698 32.600 -0.035 0.000 1.594 270 M HN 0.947 nan 8.290 nan 0.000 0.467 271 G N 1.635 110.387 108.800 -0.080 0.000 2.582 271 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.300 271 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.300 271 G C -0.683 174.253 174.900 0.060 0.000 1.300 271 G CA 0.120 45.052 45.100 -0.280 0.000 0.959 271 G HN 0.913 nan 8.290 nan 0.000 0.548 272 H N 0.351 119.364 119.070 -0.094 0.000 2.685 272 H HA 0.684 5.239 4.556 -0.001 0.000 0.307 272 H C 0.172 175.301 175.328 -0.331 0.000 1.017 272 H CA 0.667 56.698 56.048 -0.029 0.000 1.237 272 H CB 0.457 30.321 29.762 0.170 0.000 1.409 272 H HN 1.127 nan 8.280 nan 0.000 0.488 273 A N 4.685 127.130 122.820 -0.624 0.000 2.606 273 A HA 0.527 4.846 4.320 -0.001 0.000 0.293 273 A C -1.398 175.674 177.584 -0.852 0.000 1.082 273 A CA -0.862 50.723 52.037 -0.754 0.000 0.685 273 A CB 1.422 20.206 19.000 -0.359 0.000 1.284 273 A HN 0.783 nan 8.150 nan 0.000 0.408 274 H N -0.234 118.681 119.070 -0.258 0.000 2.812 274 H HA 0.624 5.179 4.556 -0.001 0.000 0.355 274 H C 0.235 175.501 175.328 -0.103 0.000 1.207 274 H CA -0.227 55.684 56.048 -0.227 0.000 1.217 274 H CB 1.429 30.926 29.762 -0.443 0.000 1.874 274 H HN 0.873 nan 8.280 nan 0.000 0.581 275 S N -0.301 115.456 115.700 0.095 0.000 3.641 275 S HA -0.198 4.272 4.470 -0.001 0.000 0.346 275 S C 1.326 175.916 174.600 -0.016 0.000 1.074 275 S CA 1.324 59.553 58.200 0.050 0.000 1.026 275 S CB -1.562 61.676 63.200 0.063 0.000 0.908 275 S HN 1.310 nan 8.310 nan 0.000 0.479 276 G N 0.116 108.892 108.800 -0.039 0.000 2.225 276 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.254 276 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.254 276 G C 0.128 174.972 174.900 -0.093 0.000 0.988 276 G CA 0.430 45.473 45.100 -0.096 0.000 0.625 276 G HN 0.831 nan 8.290 nan 0.000 0.527 277 M N 1.064 120.615 119.600 -0.081 0.000 2.252 277 M HA 0.419 4.899 4.480 -0.001 0.000 0.348 277 M C 1.558 177.808 176.300 -0.084 0.000 1.334 277 M CA 1.980 57.228 55.300 -0.087 0.000 1.071 277 M CB 0.197 32.736 32.600 -0.102 0.000 1.763 277 M HN 1.663 nan 8.290 nan 0.000 0.452 278 G N 3.573 112.336 108.800 -0.061 0.000 2.155 278 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 278 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 278 G C -0.398 174.509 174.900 0.013 0.000 0.983 278 G CA 0.400 45.477 45.100 -0.039 0.000 0.676 278 G HN 0.692 nan 8.290 nan 0.000 0.528 279 K N 0.185 120.605 120.400 0.033 0.000 2.339 279 K HA 0.621 4.940 4.320 -0.001 0.000 0.264 279 K C 0.029 176.783 176.600 0.258 0.000 0.986 279 K CA -0.504 55.864 56.287 0.135 0.000 0.866 279 K CB 2.736 35.302 32.500 0.110 0.000 1.103 279 K HN 0.612 nan 8.250 nan 0.000 0.441 280 V N -0.465 119.652 119.914 0.338 0.000 2.823 280 V HA 0.519 4.639 4.120 -0.001 0.000 0.312 280 V C -0.739 175.562 176.094 0.346 0.000 1.072 280 V CA -1.133 61.417 62.300 0.417 0.000 0.937 280 V CB 1.877 33.820 31.823 0.200 0.000 1.013 280 V HN 0.715 nan 8.190 nan 0.000 0.430 281 K N 2.462 122.981 120.400 0.199 0.000 2.201 281 K HA 0.729 5.048 4.320 -0.001 0.000 0.278 281 K C -1.437 175.090 176.600 -0.121 0.000 1.027 281 K CA -0.546 55.558 56.287 -0.306 0.000 0.909 281 K CB 1.729 33.601 32.500 -1.046 0.000 1.062 281 K HN 0.727 nan 8.250 nan 0.000 0.465 282 V N 4.702 124.583 119.914 -0.054 0.000 2.407 282 V HA 0.119 4.239 4.120 -0.001 0.000 0.291 282 V C -0.350 175.769 176.094 0.042 0.000 1.018 282 V CA -0.660 61.674 62.300 0.056 0.000 0.842 282 V CB 1.494 33.472 31.823 0.259 0.000 0.996 282 V HN 0.872 nan 8.190 nan 0.000 0.426 283 D N 3.202 123.556 120.400 -0.077 0.000 2.350 283 D HA 0.091 4.730 4.640 -0.001 0.000 0.213 283 D C 0.394 176.502 176.300 -0.319 0.000 1.031 283 D CA 0.653 54.573 54.000 -0.132 0.000 0.861 283 D CB 0.335 41.038 40.800 -0.162 0.000 0.926 283 D HN 0.808 nan 8.370 nan 0.000 0.520 284 N N -1.742 116.637 118.700 -0.535 0.000 3.046 284 N HA 0.027 4.766 4.740 -0.001 0.000 0.243 284 N C 0.339 175.335 175.510 -0.857 0.000 1.452 284 N CA -0.626 51.833 53.050 -0.985 0.000 0.882 284 N CB 1.178 39.368 38.487 -0.496 0.000 1.425 284 N HN -0.378 nan 8.380 nan 0.000 0.517 285 Q N 0.156 119.485 119.800 -0.785 0.000 2.029 285 Q HA -0.224 4.115 4.340 -0.001 0.000 0.209 285 Q C 1.113 177.172 176.000 0.097 0.000 0.999 285 Q CA 2.356 58.053 55.803 -0.175 0.000 0.857 285 Q CB -0.766 27.925 28.738 -0.077 0.000 0.926 285 Q HN 0.779 nan 8.270 nan 0.000 0.415 286 H N -0.893 118.130 119.070 -0.079 0.000 2.319 286 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 286 H C 1.445 176.763 175.328 -0.017 0.000 1.092 286 H CA 0.871 56.898 56.048 -0.035 0.000 1.302 286 H CB 0.131 29.861 29.762 -0.055 0.000 1.373 286 H HN 0.393 nan 8.280 nan 0.000 0.497 287 D N 0.240 120.696 120.400 0.094 0.000 2.144 287 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 287 D C 1.858 178.214 176.300 0.093 0.000 0.978 287 D CA 0.558 54.590 54.000 0.053 0.000 0.833 287 D CB -0.460 40.344 40.800 0.007 0.000 0.961 287 D HN 0.220 nan 8.370 nan 0.000 0.470 288 F N 1.655 121.604 119.950 -0.001 0.000 2.102 288 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 288 F C 2.278 178.087 175.800 0.016 0.000 1.105 288 F CA 1.560 59.592 58.000 0.053 0.000 1.239 288 F CB -0.261 38.837 39.000 0.163 0.000 0.991 288 F HN -0.072 nan 8.300 nan 0.000 0.474 289 Q N -0.290 119.579 119.800 0.115 0.000 2.135 289 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 289 Q C 1.808 177.760 176.000 -0.080 0.000 0.981 289 Q CA 1.669 57.472 55.803 0.000 0.000 0.856 289 Q CB -0.303 28.470 28.738 0.059 0.000 0.902 289 Q HN 0.416 nan 8.270 nan 0.000 0.425 290 D N 0.423 120.789 120.400 -0.056 0.000 2.097 290 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 290 D C 1.826 178.059 176.300 -0.111 0.000 0.984 290 D CA 0.766 54.722 54.000 -0.073 0.000 0.826 290 D CB -0.019 40.754 40.800 -0.046 0.000 0.973 290 D HN 0.134 nan 8.370 nan 0.000 0.460 291 I N 1.402 121.892 120.570 -0.133 0.000 2.286 291 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 291 I C 2.389 178.360 176.117 -0.243 0.000 1.115 291 I CA 0.581 61.782 61.300 -0.165 0.000 1.392 291 I CB -1.156 36.752 38.000 -0.152 0.000 1.065 291 I HN -0.134 nan 8.210 nan 0.000 0.418 292 A N 0.647 123.258 122.820 -0.348 0.000 1.933 292 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 292 A C 2.502 179.973 177.584 -0.187 0.000 1.175 292 A CA 2.029 53.865 52.037 -0.334 0.000 0.628 292 A CB -0.769 17.995 19.000 -0.392 0.000 0.814 292 A HN 0.546 nan 8.150 nan 0.000 0.444 293 S N -0.628 114.975 115.700 -0.161 0.000 2.423 293 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 293 S C 1.643 176.128 174.600 -0.192 0.000 1.014 293 S CA 1.349 59.453 58.200 -0.160 0.000 0.965 293 S CB -0.541 62.589 63.200 -0.115 0.000 0.785 293 S HN 0.217 nan 8.310 nan 0.000 0.495 294 V N 1.263 121.079 119.914 -0.163 0.000 2.591 294 V HA -0.020 4.099 4.120 -0.001 0.000 0.249 294 V C 2.570 178.569 176.094 -0.158 0.000 1.053 294 V CA 1.128 63.342 62.300 -0.143 0.000 1.068 294 V CB -0.369 31.389 31.823 -0.109 0.000 0.689 294 V HN 0.455 nan 8.190 nan 0.000 0.462 295 V N 0.585 120.400 119.914 -0.166 0.000 2.490 295 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 295 V C 2.700 178.688 176.094 -0.177 0.000 1.061 295 V CA 1.884 64.100 62.300 -0.140 0.000 1.064 295 V CB -1.011 30.743 31.823 -0.115 0.000 0.670 295 V HN 0.566 nan 8.190 nan 0.000 0.461 296 A N -0.190 122.424 122.820 -0.343 0.000 1.940 296 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 296 A C 2.135 179.539 177.584 -0.300 0.000 1.176 296 A CA 1.666 53.345 52.037 -0.597 0.000 0.631 296 A CB -0.462 17.873 19.000 -1.107 0.000 0.814 296 A HN 0.534 nan 8.150 nan 0.000 0.446 297 L N -0.039 121.050 121.223 -0.224 0.000 2.395 297 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 297 L C 2.678 179.476 176.870 -0.120 0.000 1.130 297 L CA 1.475 56.224 54.840 -0.151 0.000 0.826 297 L CB -0.723 41.260 42.059 -0.128 0.000 0.941 297 L HN 0.652 nan 8.230 nan 0.000 0.451 298 T N -4.040 110.440 114.554 -0.123 0.000 3.067 298 T HA -0.060 4.289 4.350 -0.001 0.000 0.261 298 T C 1.069 175.708 174.700 -0.102 0.000 1.110 298 T CA -0.004 62.029 62.100 -0.112 0.000 1.113 298 T CB -0.087 68.709 68.868 -0.120 0.000 0.917 298 T HN 0.223 nan 8.240 nan 0.000 0.499 299 K N 0.889 121.234 120.400 -0.092 0.000 3.016 299 K HA -0.166 4.153 4.320 -0.001 0.000 0.262 299 K C 0.183 176.753 176.600 -0.049 0.000 1.043 299 K CA 0.911 57.165 56.287 -0.055 0.000 0.761 299 K CB -2.109 30.363 32.500 -0.048 0.000 1.230 299 K HN 0.608 nan 8.250 nan 0.000 0.485 300 T N -1.510 112.995 114.554 -0.083 0.000 2.626 300 T HA 0.550 4.899 4.350 -0.001 0.000 0.279 300 T C -0.927 173.718 174.700 -0.091 0.000 0.983 300 T CA -0.736 61.278 62.100 -0.143 0.000 1.059 300 T CB 0.700 69.369 68.868 -0.331 0.000 1.396 300 T HN 0.203 nan 8.240 nan 0.000 0.519 301 Y N 0.302 120.628 120.300 0.042 0.000 2.289 301 Y HA 0.823 5.373 4.550 -0.001 0.000 0.332 301 Y C -0.085 175.809 175.900 -0.010 0.000 1.324 301 Y CA -0.998 57.085 58.100 -0.028 0.000 1.478 301 Y CB 0.009 38.480 38.460 0.019 0.000 1.378 301 Y HN 0.781 nan 8.280 nan 0.000 0.558 302 A N 0.207 123.174 122.820 0.245 0.000 2.601 302 A HA 0.724 5.044 4.320 -0.001 0.000 0.291 302 A C -0.778 176.946 177.584 0.234 0.000 1.075 302 A CA -0.297 51.877 52.037 0.227 0.000 0.671 302 A CB 0.951 20.015 19.000 0.108 0.000 1.277 302 A HN 1.296 nan 8.150 nan 0.000 0.417 303 T N -1.550 113.140 114.554 0.226 0.000 2.901 303 T HA 0.930 5.279 4.350 -0.001 0.000 0.293 303 T C -0.357 174.474 174.700 0.217 0.000 1.084 303 T CA -0.150 62.047 62.100 0.161 0.000 1.008 303 T CB 1.802 70.687 68.868 0.027 0.000 1.170 303 T HN 2.312 nan 8.240 nan 0.000 0.509 304 A N 1.386 124.321 122.820 0.192 0.000 2.449 304 A HA 0.845 5.164 4.320 -0.001 0.000 0.302 304 A C -0.713 176.912 177.584 0.068 0.000 1.048 304 A CA -0.911 51.263 52.037 0.228 0.000 0.708 304 A CB 1.400 20.673 19.000 0.456 0.000 1.274 304 A HN 1.136 nan 8.150 nan 0.000 0.410 305 E N 1.257 121.485 120.200 0.047 0.000 2.413 305 E HA 0.589 4.938 4.350 -0.001 0.000 0.277 305 E C -3.117 173.473 176.600 -0.017 0.000 0.958 305 E CA -2.264 54.130 56.400 -0.010 0.000 0.779 305 E CB 1.735 31.422 29.700 -0.022 0.000 1.278 305 E HN 0.240 nan 8.360 nan 0.000 0.456 306 P HA -0.004 nan 4.420 nan 0.000 0.265 306 P C -0.989 176.272 177.300 -0.065 0.000 1.193 306 P CA -0.003 63.054 63.100 -0.071 0.000 0.765 306 P CB 0.069 31.708 31.700 -0.102 0.000 0.823 307 F N 4.959 124.812 119.950 -0.161 0.000 2.467 307 F HA 0.254 4.781 4.527 -0.001 0.000 0.362 307 F C -0.288 175.395 175.800 -0.194 0.000 1.090 307 F CA -0.310 57.576 58.000 -0.190 0.000 1.202 307 F CB 0.092 38.959 39.000 -0.221 0.000 1.113 307 F HN 0.118 nan 8.300 nan 0.000 0.541 308 I N 5.654 125.646 120.570 -0.963 0.000 2.331 308 I HA 0.101 4.271 4.170 -0.001 0.000 0.292 308 I C -0.204 175.328 176.117 -0.975 0.000 0.998 308 I CA -0.541 60.268 61.300 -0.818 0.000 1.267 308 I CB 0.963 38.553 38.000 -0.684 0.000 1.386 308 I HN 0.502 nan 8.210 nan 0.000 0.476 309 D N 6.189 126.261 120.400 -0.546 0.000 2.470 309 D HA 0.347 4.987 4.640 -0.001 0.000 0.226 309 D C 0.058 176.231 176.300 -0.212 0.000 1.196 309 D CA -0.048 53.779 54.000 -0.288 0.000 0.979 309 D CB 0.462 41.226 40.800 -0.060 0.000 1.059 309 D HN 0.610 nan 8.370 nan 0.000 0.515 310 A N 3.807 126.498 122.820 -0.215 0.000 2.327 310 A HA 0.240 4.560 4.320 -0.001 0.000 0.283 310 A C 1.288 178.861 177.584 -0.018 0.000 1.127 310 A CA -0.547 51.412 52.037 -0.129 0.000 0.810 310 A CB 0.856 19.787 19.000 -0.116 0.000 1.066 310 A HN 0.566 nan 8.150 nan 0.000 0.492 311 K N 0.387 120.779 120.400 -0.013 0.000 2.314 311 K HA 0.134 4.453 4.320 -0.001 0.000 0.198 311 K C -0.638 176.141 176.600 0.298 0.000 1.045 311 K CA 1.111 57.486 56.287 0.146 0.000 0.988 311 K CB 0.014 32.651 32.500 0.228 0.000 0.783 311 K HN 0.850 nan 8.250 nan 0.000 0.484 312 Y N -1.713 118.677 120.300 0.149 0.000 2.879 312 Y HA 0.190 4.739 4.550 -0.001 0.000 0.385 312 Y C -2.379 173.613 175.900 0.154 0.000 1.153 312 Y CA -2.062 56.118 58.100 0.133 0.000 1.245 312 Y CB 0.121 38.652 38.460 0.119 0.000 1.472 312 Y HN 0.036 nan 8.280 nan 0.000 0.490 313 D N 0.490 121.078 120.400 0.313 0.000 2.340 313 D HA 0.729 5.368 4.640 -0.001 0.000 0.240 313 D C -1.446 175.055 176.300 0.335 0.000 1.001 313 D CA -0.836 53.299 54.000 0.225 0.000 0.888 313 D CB 2.587 43.480 40.800 0.155 0.000 1.310 313 D HN 0.591 nan 8.370 nan 0.000 0.474 314 V N 0.247 120.318 119.914 0.261 0.000 2.914 314 V HA 0.600 4.719 4.120 -0.001 0.000 0.314 314 V C -0.580 175.592 176.094 0.130 0.000 1.084 314 V CA -0.966 61.454 62.300 0.200 0.000 0.963 314 V CB 1.974 33.892 31.823 0.157 0.000 1.025 314 V HN 0.623 nan 8.190 nan 0.000 0.432 315 R N 1.991 122.552 120.500 0.102 0.000 2.502 315 R HA 0.714 5.054 4.340 -0.001 0.000 0.300 315 R C -1.928 174.411 176.300 0.066 0.000 0.984 315 R CA -0.379 55.789 56.100 0.114 0.000 0.882 315 R CB 2.030 32.422 30.300 0.154 0.000 1.180 315 R HN 0.544 nan 8.270 nan 0.000 0.444 316 V N 5.620 125.574 119.914 0.066 0.000 2.370 316 V HA 0.243 4.363 4.120 -0.001 0.000 0.279 316 V C 0.048 176.221 176.094 0.132 0.000 1.029 316 V CA -0.561 61.770 62.300 0.053 0.000 0.870 316 V CB 1.290 33.161 31.823 0.080 0.000 0.984 316 V HN 0.763 nan 8.190 nan 0.000 0.451 317 Q N 3.997 123.868 119.800 0.119 0.000 2.297 317 Q HA 0.760 5.100 4.340 -0.001 0.000 0.269 317 Q C -0.911 175.124 176.000 0.058 0.000 1.051 317 Q CA -1.101 54.766 55.803 0.107 0.000 0.869 317 Q CB 2.696 31.503 28.738 0.114 0.000 1.346 317 Q HN 0.572 nan 8.270 nan 0.000 0.457 318 K N 2.061 122.451 120.400 -0.016 0.000 2.656 318 K HA 0.405 4.724 4.320 -0.001 0.000 0.253 318 K C -1.903 174.615 176.600 -0.137 0.000 1.002 318 K CA -0.352 55.819 56.287 -0.193 0.000 0.880 318 K CB 1.252 33.615 32.500 -0.229 0.000 1.232 318 K HN 0.776 nan 8.250 nan 0.000 0.456 319 I N 4.665 125.146 120.570 -0.148 0.000 2.382 319 I HA 0.311 4.480 4.170 -0.001 0.000 0.285 319 I C 1.000 177.051 176.117 -0.110 0.000 1.007 319 I CA -0.136 61.115 61.300 -0.082 0.000 1.142 319 I CB 1.400 39.379 38.000 -0.035 0.000 1.289 319 I HN 1.046 nan 8.210 nan 0.000 0.453 320 G N 5.886 114.635 108.800 -0.085 0.000 2.646 320 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.324 320 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.324 320 G C 0.605 175.425 174.900 -0.133 0.000 1.195 320 G CA 0.154 45.210 45.100 -0.073 0.000 0.976 320 G HN 0.536 nan 8.290 nan 0.000 0.546 321 Q N 1.349 121.079 119.800 -0.116 0.000 2.179 321 Q HA 0.209 4.549 4.340 -0.001 0.000 0.213 321 Q C 0.664 176.567 176.000 -0.162 0.000 0.833 321 Q CA -0.144 55.581 55.803 -0.129 0.000 0.990 321 Q CB 0.271 29.009 28.738 0.001 0.000 1.132 321 Q HN 0.598 nan 8.270 nan 0.000 0.493 322 N N 0.365 118.948 118.700 -0.195 0.000 2.438 322 N HA 0.165 4.904 4.740 -0.001 0.000 0.282 322 N C -1.360 174.032 175.510 -0.196 0.000 1.037 322 N CA -0.013 52.980 53.050 -0.095 0.000 0.942 322 N CB 0.697 39.157 38.487 -0.045 0.000 1.136 322 N HN -0.162 nan 8.380 nan 0.000 0.481 323 Y N 1.551 121.839 120.300 -0.020 0.000 2.485 323 Y HA 0.493 5.043 4.550 -0.001 0.000 0.345 323 Y C 0.034 175.890 175.900 -0.074 0.000 0.998 323 Y CA -0.710 57.376 58.100 -0.024 0.000 1.059 323 Y CB 1.825 40.277 38.460 -0.012 0.000 1.234 323 Y HN 0.246 nan 8.280 nan 0.000 0.461 324 K N 1.285 121.725 120.400 0.066 0.000 2.542 324 K HA 0.852 5.171 4.320 -0.001 0.000 0.259 324 K C -1.610 174.888 176.600 -0.169 0.000 0.932 324 K CA -1.047 55.163 56.287 -0.128 0.000 0.820 324 K CB 2.764 35.144 32.500 -0.200 0.000 1.345 324 K HN 0.710 nan 8.250 nan 0.000 0.432 325 A N 2.383 125.016 122.820 -0.311 0.000 2.343 325 A HA 0.702 5.022 4.320 -0.001 0.000 0.316 325 A C -1.776 175.578 177.584 -0.384 0.000 1.104 325 A CA -0.504 51.367 52.037 -0.276 0.000 0.768 325 A CB 0.526 19.378 19.000 -0.247 0.000 1.213 325 A HN 0.590 nan 8.150 nan 0.000 0.456 326 Y N 0.991 121.268 120.300 -0.039 0.000 2.409 326 Y HA 0.590 5.139 4.550 -0.001 0.000 0.343 326 Y C 0.159 176.058 175.900 -0.002 0.000 0.973 326 Y CA -0.658 57.438 58.100 -0.007 0.000 1.064 326 Y CB 2.327 40.800 38.460 0.022 0.000 1.207 326 Y HN 0.708 nan 8.280 nan 0.000 0.452 327 M N 5.148 124.847 119.600 0.165 0.000 2.114 327 M HA 0.493 4.973 4.480 -0.001 0.000 0.332 327 M C -1.150 175.209 176.300 0.099 0.000 1.014 327 M CA -0.586 54.763 55.300 0.081 0.000 0.956 327 M CB 0.779 33.300 32.600 -0.132 0.000 1.551 327 M HN 0.789 nan 8.290 nan 0.000 0.427 328 R N 3.190 123.783 120.500 0.156 0.000 2.393 328 R HA 0.648 4.987 4.340 -0.001 0.000 0.310 328 R C -0.990 175.411 176.300 0.168 0.000 0.968 328 R CA -0.113 56.064 56.100 0.129 0.000 0.867 328 R CB 1.804 32.174 30.300 0.118 0.000 1.124 328 R HN 0.849 nan 8.270 nan 0.000 0.450 345 E N 3.622 123.896 120.200 0.124 0.000 2.294 345 E HA 0.217 4.566 4.350 -0.001 0.000 0.272 345 E C -1.300 175.419 176.600 0.200 0.000 0.896 345 E CA -0.499 55.977 56.400 0.127 0.000 0.802 345 E CB 2.159 31.881 29.700 0.036 0.000 1.267 345 E HN 0.601 nan 8.360 nan 0.000 0.406 346 Q N 5.367 125.314 119.800 0.245 0.000 2.332 346 Q HA 0.288 4.628 4.340 -0.001 0.000 0.263 346 Q C -0.177 175.793 176.000 -0.049 0.000 0.979 346 Q CA -0.101 55.720 55.803 0.030 0.000 0.885 346 Q CB 0.572 29.284 28.738 -0.043 0.000 1.218 346 Q HN 0.608 nan 8.270 nan 0.000 0.405 347 I N -0.273 120.229 120.570 -0.113 0.000 3.436 347 I HA 0.832 5.001 4.170 -0.001 0.000 0.296 347 I C -0.577 175.496 176.117 -0.073 0.000 1.143 347 I CA -1.522 59.737 61.300 -0.067 0.000 1.009 347 I CB 1.402 39.383 38.000 -0.033 0.000 1.301 347 I HN 0.606 nan 8.210 nan 0.000 0.503 348 A N 2.383 125.186 122.820 -0.028 0.000 2.354 348 A HA 0.546 4.866 4.320 -0.001 0.000 0.269 348 A C 0.097 177.695 177.584 0.023 0.000 1.109 348 A CA -0.515 51.505 52.037 -0.028 0.000 0.800 348 A CB 0.389 19.367 19.000 -0.036 0.000 1.045 348 A HN 0.647 nan 8.150 nan 0.000 0.489 349 M N 1.917 121.512 119.600 -0.008 0.000 2.243 349 M HA 0.268 4.748 4.480 -0.001 0.000 0.341 349 M C 0.749 177.027 176.300 -0.037 0.000 1.130 349 M CA 0.432 55.748 55.300 0.026 0.000 1.162 349 M CB 0.879 33.444 32.600 -0.059 0.000 1.497 349 M HN 0.949 nan 8.290 nan 0.000 0.456 350 S N 0.669 116.320 115.700 -0.080 0.000 2.671 350 S HA 0.461 4.931 4.470 -0.001 0.000 0.299 350 S C 0.255 174.706 174.600 -0.249 0.000 1.116 350 S CA -0.839 57.214 58.200 -0.245 0.000 0.912 350 S CB 1.604 64.508 63.200 -0.494 0.000 1.130 350 S HN 0.600 nan 8.310 nan 0.000 0.501 351 D N 0.534 120.791 120.400 -0.239 0.000 2.178 351 D HA -0.063 4.576 4.640 -0.001 0.000 0.202 351 D C 1.865 178.024 176.300 -0.234 0.000 0.974 351 D CA 0.956 54.836 54.000 -0.200 0.000 0.841 351 D CB -0.239 40.470 40.800 -0.151 0.000 0.953 351 D HN 0.630 nan 8.370 nan 0.000 0.478 352 R N -0.186 120.099 120.500 -0.359 0.000 2.070 352 R HA -0.181 4.158 4.340 -0.001 0.000 0.233 352 R C 2.106 177.966 176.300 -0.733 0.000 1.137 352 R CA 1.180 56.977 56.100 -0.505 0.000 0.945 352 R CB -0.291 29.628 30.300 -0.635 0.000 0.845 352 R HN 0.123 nan 8.270 nan 0.000 0.430 353 Y N 1.056 120.927 120.300 -0.715 0.000 2.224 353 Y HA -0.167 4.382 4.550 -0.001 0.000 0.289 353 Y C 2.333 178.102 175.900 -0.220 0.000 1.146 353 Y CA 1.277 59.002 58.100 -0.624 0.000 1.182 353 Y CB -0.563 37.682 38.460 -0.360 0.000 0.983 353 Y HN 0.138 nan 8.280 nan 0.000 0.524 354 K N -0.018 120.353 120.400 -0.049 0.000 2.097 354 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 354 K C 2.075 178.733 176.600 0.098 0.000 1.049 354 K CA 1.057 57.319 56.287 -0.041 0.000 0.933 354 K CB -0.385 31.967 32.500 -0.247 0.000 0.717 354 K HN 0.229 nan 8.250 nan 0.000 0.442 355 L N 0.463 121.728 121.223 0.070 0.000 2.056 355 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 355 L C 1.768 178.888 176.870 0.415 0.000 1.078 355 L CA 1.588 56.539 54.840 0.186 0.000 0.749 355 L CB -0.605 41.551 42.059 0.162 0.000 0.901 355 L HN 0.280 nan 8.230 nan 0.000 0.433 356 W N -0.812 120.653 121.300 0.275 0.000 2.315 356 W HA -0.197 4.462 4.660 -0.001 0.000 0.323 356 W C 2.821 179.548 176.519 0.346 0.000 1.233 356 W CA 1.560 59.138 57.345 0.388 0.000 1.267 356 W CB -1.533 28.060 29.460 0.221 0.000 1.160 356 W HN 0.082 nan 8.180 nan 0.000 0.474 357 V N 0.490 120.712 119.914 0.514 0.000 2.548 357 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 357 V C 1.867 178.139 176.094 0.296 0.000 1.055 357 V CA 2.228 64.749 62.300 0.370 0.000 1.065 357 V CB -0.503 31.522 31.823 0.337 0.000 0.681 357 V HN -0.074 nan 8.190 nan 0.000 0.462 358 D N 0.155 120.739 120.400 0.306 0.000 2.117 358 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 358 D C 2.346 178.736 176.300 0.150 0.000 0.987 358 D CA 2.099 56.237 54.000 0.230 0.000 0.829 358 D CB -0.381 40.545 40.800 0.211 0.000 0.961 358 D HN 0.680 nan 8.370 nan 0.000 0.460 359 T N -1.693 112.950 114.554 0.148 0.000 2.777 359 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 359 T C 2.418 177.126 174.700 0.012 0.000 1.040 359 T CA 1.035 63.154 62.100 0.031 0.000 1.141 359 T CB -0.882 67.942 68.868 -0.073 0.000 0.868 359 T HN 0.110 nan 8.240 nan 0.000 0.444 360 C N 2.431 121.801 119.300 0.116 0.000 2.440 360 C HA 0.024 4.484 4.460 -0.001 0.000 0.278 360 C C 3.377 178.429 174.990 0.103 0.000 1.295 360 C CA 1.088 60.173 59.018 0.112 0.000 1.738 360 C CB -1.325 26.547 27.740 0.221 0.000 1.987 360 C HN 0.834 nan 8.230 nan 0.000 0.492 361 S N 0.641 116.413 115.700 0.120 0.000 2.537 361 S HA -0.099 4.371 4.470 -0.001 0.000 0.240 361 S C 1.283 175.931 174.600 0.079 0.000 0.981 361 S CA 1.203 59.465 58.200 0.105 0.000 0.948 361 S CB -0.406 62.847 63.200 0.088 0.000 0.759 361 S HN 0.621 nan 8.310 nan 0.000 0.531 362 E N 1.359 121.586 120.200 0.045 0.000 2.474 362 E HA 0.252 4.601 4.350 -0.001 0.000 0.194 362 E C 1.040 177.638 176.600 -0.004 0.000 1.041 362 E CA -0.103 56.311 56.400 0.022 0.000 0.874 362 E CB -0.170 29.528 29.700 -0.005 0.000 0.914 362 E HN 0.867 nan 8.360 nan 0.000 0.498 363 I N -2.006 118.535 120.570 -0.048 0.000 2.836 363 I HA 0.008 4.177 4.170 -0.001 0.000 0.285 363 I C -0.108 176.008 176.117 -0.002 0.000 1.174 363 I CA -0.503 60.674 61.300 -0.204 0.000 1.405 363 I CB 0.003 37.725 38.000 -0.464 0.000 1.385 363 I HN -0.136 nan 8.210 nan 0.000 0.594 364 F N 3.883 123.914 119.950 0.136 0.000 3.067 364 F HA -0.150 4.376 4.527 -0.001 0.000 0.279 364 F C 1.486 177.452 175.800 0.276 0.000 0.945 364 F CA 1.131 59.274 58.000 0.239 0.000 0.948 364 F CB -2.211 36.937 39.000 0.248 0.000 0.898 364 F HN 1.077 nan 8.300 nan 0.000 0.746 365 G N -1.729 107.247 108.800 0.294 0.000 2.176 365 G HA2 0.299 4.259 3.960 -0.001 0.000 0.253 365 G HA3 0.299 4.259 3.960 -0.001 0.000 0.253 365 G C 0.985 175.977 174.900 0.154 0.000 0.979 365 G CA 0.698 45.915 45.100 0.196 0.000 0.641 365 G HN 2.400 nan 8.290 nan 0.000 0.530 366 G N -1.112 107.788 108.800 0.168 0.000 3.233 366 G HA2 0.310 4.270 3.960 -0.001 0.000 0.686 366 G HA3 0.310 4.270 3.960 -0.001 0.000 0.686 366 G C -0.560 174.423 174.900 0.138 0.000 1.153 366 G CA -0.283 44.892 45.100 0.125 0.000 0.853 366 G HN 1.235 nan 8.290 nan 0.000 0.582 367 L N 2.702 123.996 121.223 0.118 0.000 2.287 367 L HA 0.417 4.756 4.340 -0.001 0.000 0.287 367 L C 0.773 177.672 176.870 0.047 0.000 1.022 367 L CA -1.105 53.787 54.840 0.087 0.000 0.814 367 L CB 1.400 43.515 42.059 0.094 0.000 1.217 367 L HN 0.562 nan 8.230 nan 0.000 0.420 368 D N 3.005 123.425 120.400 0.034 0.000 2.149 368 D HA 0.054 4.693 4.640 -0.001 0.000 0.201 368 D C 0.559 176.856 176.300 -0.004 0.000 0.972 368 D CA 1.574 55.585 54.000 0.019 0.000 0.835 368 D CB 0.640 41.461 40.800 0.034 0.000 0.966 368 D HN 0.361 nan 8.370 nan 0.000 0.476 369 I N 1.089 121.653 120.570 -0.009 0.000 2.410 369 I HA 0.244 4.413 4.170 -0.001 0.000 0.286 369 I C -0.168 175.942 176.117 -0.013 0.000 1.009 369 I CA -0.589 60.703 61.300 -0.014 0.000 1.111 369 I CB 2.014 40.004 38.000 -0.018 0.000 1.262 369 I HN 0.088 nan 8.210 nan 0.000 0.443 370 C N 3.937 123.247 119.300 0.017 0.000 3.320 370 C HA 1.012 5.471 4.460 -0.001 0.000 0.335 370 C C -1.000 174.046 174.990 0.094 0.000 1.430 370 C CA -0.496 58.557 59.018 0.058 0.000 1.271 370 C CB 1.249 29.047 27.740 0.097 0.000 1.609 370 C HN 0.996 nan 8.230 nan 0.000 0.457 371 A N 0.303 123.207 122.820 0.141 0.000 2.606 371 A HA 0.847 5.166 4.320 -0.001 0.000 0.293 371 A C -1.607 176.087 177.584 0.184 0.000 1.082 371 A CA -0.438 51.692 52.037 0.154 0.000 0.685 371 A CB 1.335 20.419 19.000 0.140 0.000 1.284 371 A HN 1.870 nan 8.150 nan 0.000 0.408 372 V N 1.308 121.333 119.914 0.185 0.000 2.487 372 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 372 V C -0.272 175.908 176.094 0.143 0.000 1.028 372 V CA -0.419 61.983 62.300 0.170 0.000 0.860 372 V CB 1.532 33.484 31.823 0.215 0.000 0.991 372 V HN 0.913 nan 8.190 nan 0.000 0.427 373 E N 2.720 122.984 120.200 0.107 0.000 2.166 373 E HA 0.775 5.125 4.350 -0.001 0.000 0.275 373 E C -0.465 176.164 176.600 0.048 0.000 0.941 373 E CA -0.431 56.030 56.400 0.102 0.000 0.784 373 E CB 2.153 31.923 29.700 0.117 0.000 1.115 373 E HN 0.862 nan 8.360 nan 0.000 0.399 374 A N 3.613 126.480 122.820 0.079 0.000 2.498 374 A HA 0.658 4.977 4.320 -0.001 0.000 0.298 374 A C -1.254 176.392 177.584 0.103 0.000 1.075 374 A CA -0.692 51.368 52.037 0.039 0.000 0.714 374 A CB 1.009 20.025 19.000 0.027 0.000 1.299 374 A HN 0.547 nan 8.150 nan 0.000 0.407 375 L N 1.495 122.768 121.223 0.083 0.000 2.307 375 L HA 0.423 4.763 4.340 -0.001 0.000 0.284 375 L C -0.532 176.393 176.870 0.091 0.000 1.023 375 L CA -0.718 54.157 54.840 0.057 0.000 0.810 375 L CB 1.681 43.729 42.059 -0.019 0.000 1.231 375 L HN 0.902 nan 8.230 nan 0.000 0.423 376 H N 1.895 120.851 119.070 -0.190 0.000 2.641 376 H HA 0.428 4.983 4.556 -0.001 0.000 0.295 376 H C 0.279 175.474 175.328 -0.222 0.000 1.070 376 H CA -0.327 55.556 56.048 -0.276 0.000 1.257 376 H CB 1.201 30.480 29.762 -0.804 0.000 1.393 376 H HN 0.700 nan 8.280 nan 0.000 0.464 377 G N 3.416 112.024 108.800 -0.321 0.000 2.544 377 G HA2 0.011 3.971 3.960 -0.001 0.000 0.242 377 G HA3 0.011 3.971 3.960 -0.001 0.000 0.242 377 G C 0.500 175.235 174.900 -0.275 0.000 1.247 377 G CA -0.681 44.276 45.100 -0.237 0.000 0.840 377 G HN 0.784 nan 8.290 nan 0.000 0.578 378 K N 0.182 120.505 120.400 -0.128 0.000 2.211 378 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 378 K C 1.561 178.129 176.600 -0.054 0.000 1.047 378 K CA 1.547 57.805 56.287 -0.048 0.000 0.935 378 K CB 0.099 32.595 32.500 -0.006 0.000 0.728 378 K HN 0.690 nan 8.250 nan 0.000 0.452 379 D N -0.639 119.712 120.400 -0.082 0.000 2.324 379 D HA 0.008 4.648 4.640 -0.001 0.000 0.235 379 D C 1.055 177.303 176.300 -0.086 0.000 1.095 379 D CA 0.712 54.679 54.000 -0.055 0.000 0.871 379 D CB 0.051 40.829 40.800 -0.035 0.000 0.906 379 D HN 0.266 nan 8.370 nan 0.000 0.522 380 G N 0.180 108.859 108.800 -0.201 0.000 2.179 380 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 380 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 380 G C 0.282 175.013 174.900 -0.283 0.000 0.977 380 G CA 0.008 44.973 45.100 -0.224 0.000 0.641 380 G HN 0.491 nan 8.290 nan 0.000 0.533 381 R N 1.004 121.344 120.500 -0.266 0.000 2.357 381 R HA 0.468 4.808 4.340 -0.001 0.000 0.296 381 R C -0.696 175.416 176.300 -0.313 0.000 1.052 381 R CA -0.610 55.353 56.100 -0.227 0.000 0.988 381 R CB 0.737 30.916 30.300 -0.201 0.000 1.025 381 R HN 0.161 nan 8.270 nan 0.000 0.469 382 D N 1.420 121.686 120.400 -0.223 0.000 2.253 382 D HA 0.239 4.879 4.640 -0.001 0.000 0.249 382 D C -0.578 175.424 176.300 -0.497 0.000 1.049 382 D CA -0.078 53.873 54.000 -0.081 0.000 0.929 382 D CB 1.335 42.303 40.800 0.280 0.000 1.176 382 D HN 0.458 nan 8.370 nan 0.000 0.437 383 H N 0.144 119.148 119.070 -0.110 0.000 3.108 383 H HA 0.371 4.926 4.556 -0.001 0.000 0.329 383 H C -0.331 174.853 175.328 -0.241 0.000 0.978 383 H CA -0.444 55.495 56.048 -0.181 0.000 1.413 383 H CB 0.825 30.507 29.762 -0.132 0.000 1.670 383 H HN 0.148 nan 8.280 nan 0.000 0.512 384 I N 4.808 125.175 120.570 -0.338 0.000 2.452 384 I HA 0.049 4.218 4.170 -0.001 0.000 0.287 384 I C 1.193 177.221 176.117 -0.148 0.000 1.079 384 I CA 0.250 61.303 61.300 -0.412 0.000 1.387 384 I CB 0.648 38.147 38.000 -0.835 0.000 1.404 384 I HN 0.739 nan 8.210 nan 0.000 0.522 385 I N 2.530 123.087 120.570 -0.021 0.000 4.187 385 I HA 0.417 4.586 4.170 -0.001 0.000 0.326 385 I C 0.410 176.655 176.117 0.214 0.000 1.302 385 I CA 0.039 61.422 61.300 0.139 0.000 1.196 385 I CB 0.485 38.558 38.000 0.122 0.000 1.095 385 I HN 0.653 nan 8.210 nan 0.000 0.411 386 E N 0.651 120.922 120.200 0.119 0.000 2.396 386 E HA 0.484 4.833 4.350 -0.001 0.000 0.280 386 E C -1.971 174.714 176.600 0.142 0.000 1.065 386 E CA -0.861 55.640 56.400 0.168 0.000 0.831 386 E CB 3.000 32.823 29.700 0.205 0.000 1.272 386 E HN -0.057 nan 8.360 nan 0.000 0.443 387 V N 2.968 122.999 119.914 0.196 0.000 2.531 387 V HA 0.688 4.808 4.120 -0.001 0.000 0.301 387 V C -0.962 175.385 176.094 0.423 0.000 1.034 387 V CA -0.218 62.237 62.300 0.258 0.000 0.865 387 V CB 1.433 33.398 31.823 0.238 0.000 0.995 387 V HN 0.655 nan 8.190 nan 0.000 0.424 388 V N 4.422 124.563 119.914 0.378 0.000 2.732 388 V HA 1.022 5.142 4.120 -0.001 0.000 0.310 388 V C 0.640 176.852 176.094 0.197 0.000 1.053 388 V CA 0.331 62.867 62.300 0.393 0.000 0.957 388 V CB 1.099 33.072 31.823 0.251 0.000 1.018 388 V HN 0.980 nan 8.190 nan 0.000 0.452 389 G N 1.394 110.134 108.800 -0.101 0.000 2.829 389 G HA2 0.328 4.287 3.960 -0.001 0.000 0.173 389 G HA3 0.328 4.287 3.960 -0.001 0.000 0.173 389 G C 0.962 175.743 174.900 -0.198 0.000 1.476 389 G CA 0.185 45.006 45.100 -0.464 0.000 1.072 389 G HN 1.432 nan 8.290 nan 0.000 0.577 390 S N -0.815 114.761 115.700 -0.207 0.000 2.660 390 S HA -0.014 4.455 4.470 -0.001 0.000 0.228 390 S C 1.690 176.229 174.600 -0.103 0.000 0.966 390 S CA 1.114 59.247 58.200 -0.113 0.000 0.940 390 S CB -0.154 62.988 63.200 -0.097 0.000 0.773 390 S HN 0.822 nan 8.310 nan 0.000 0.535 391 S N 1.167 116.786 115.700 -0.134 0.000 2.540 391 S HA 0.290 4.759 4.470 -0.001 0.000 0.218 391 S C 0.685 175.204 174.600 -0.136 0.000 0.977 391 S CA -0.761 57.323 58.200 -0.194 0.000 0.918 391 S CB -0.803 62.136 63.200 -0.436 0.000 0.806 391 S HN 0.721 nan 8.310 nan 0.000 0.496 392 M N 2.351 121.924 119.600 -0.045 0.000 2.284 392 M HA 0.320 4.799 4.480 -0.001 0.000 0.351 392 M C -2.458 173.856 176.300 0.024 0.000 1.443 392 M CA -1.154 54.160 55.300 0.022 0.000 1.031 392 M CB -0.469 32.164 32.600 0.055 0.000 1.893 392 M HN -0.083 nan 8.290 nan 0.000 0.456 393 P HA 0.154 nan 4.420 nan 0.000 0.271 393 P C -1.013 176.302 177.300 0.024 0.000 1.216 393 P CA -0.048 63.069 63.100 0.029 0.000 0.776 393 P CB 0.634 32.351 31.700 0.030 0.000 0.881 394 L N 4.292 125.524 121.223 0.015 0.000 2.331 394 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 394 L C 0.934 177.774 176.870 -0.049 0.000 1.106 394 L CA -0.498 54.344 54.840 0.005 0.000 0.824 394 L CB 0.150 42.212 42.059 0.003 0.000 1.142 394 L HN 0.390 nan 8.230 nan 0.000 0.443 395 I N -0.568 119.937 120.570 -0.108 0.000 3.239 395 I HA 0.990 5.160 4.170 -0.001 0.000 0.314 395 I C 0.453 176.318 176.117 -0.421 0.000 1.126 395 I CA -0.698 60.453 61.300 -0.248 0.000 0.973 395 I CB 1.962 39.778 38.000 -0.306 0.000 1.252 395 I HN 0.679 nan 8.210 nan 0.000 0.463 396 G N 2.306 110.841 108.800 -0.442 0.000 2.698 396 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.233 396 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.233 396 G C -0.189 174.640 174.900 -0.117 0.000 1.352 396 G CA 0.397 45.273 45.100 -0.374 0.000 0.879 396 G HN 0.845 nan 8.290 nan 0.000 0.567 397 D N 0.147 120.529 120.400 -0.031 0.000 2.371 397 D HA 0.053 4.692 4.640 -0.001 0.000 0.221 397 D C 1.443 177.564 176.300 -0.298 0.000 0.986 397 D CA 1.085 54.988 54.000 -0.163 0.000 0.899 397 D CB -0.105 40.556 40.800 -0.232 0.000 0.902 397 D HN 0.551 nan 8.370 nan 0.000 0.530 398 H N 0.205 119.326 119.070 0.084 0.000 2.486 398 H HA 0.177 4.733 4.556 -0.001 0.000 0.284 398 H C 1.265 176.616 175.328 0.037 0.000 1.103 398 H CA -0.040 56.054 56.048 0.078 0.000 1.089 398 H CB 0.529 30.369 29.762 0.129 0.000 1.603 398 H HN 0.284 nan 8.280 nan 0.000 0.557 399 Q N 0.466 120.303 119.800 0.061 0.000 2.152 399 Q HA -0.201 4.138 4.340 -0.001 0.000 0.206 399 Q C 1.243 177.220 176.000 -0.038 0.000 0.985 399 Q CA 1.835 57.639 55.803 0.001 0.000 0.863 399 Q CB 0.077 28.788 28.738 -0.046 0.000 0.904 399 Q HN 0.387 nan 8.270 nan 0.000 0.422 400 D N 0.796 121.192 120.400 -0.007 0.000 2.097 400 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 400 D C 1.905 178.217 176.300 0.021 0.000 0.989 400 D CA 1.263 55.271 54.000 0.015 0.000 0.827 400 D CB 0.044 40.891 40.800 0.077 0.000 0.966 400 D HN 0.312 nan 8.370 nan 0.000 0.456 401 E N -0.077 120.168 120.200 0.074 0.000 2.058 401 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 401 E C 1.382 178.002 176.600 0.034 0.000 0.997 401 E CA 1.474 57.923 56.400 0.082 0.000 0.801 401 E CB 0.010 29.802 29.700 0.153 0.000 0.746 401 E HN 0.284 nan 8.360 nan 0.000 0.450 402 D N 0.410 120.833 120.400 0.038 0.000 2.144 402 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 402 D C 1.849 178.136 176.300 -0.022 0.000 0.984 402 D CA 1.060 55.072 54.000 0.021 0.000 0.834 402 D CB -0.079 40.752 40.800 0.051 0.000 0.955 402 D HN 0.243 nan 8.370 nan 0.000 0.465 403 K N 0.430 120.747 120.400 -0.138 0.000 2.057 403 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 403 K C 2.283 178.771 176.600 -0.187 0.000 1.050 403 K CA 0.821 56.938 56.287 -0.284 0.000 0.935 403 K CB -0.099 31.807 32.500 -0.990 0.000 0.715 403 K HN 0.175 nan 8.250 nan 0.000 0.439 404 Q N 0.830 120.546 119.800 -0.140 0.000 2.096 404 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 404 Q C 2.204 178.181 176.000 -0.038 0.000 0.982 404 Q CA 1.236 57.018 55.803 -0.035 0.000 0.850 404 Q CB -0.142 28.616 28.738 0.032 0.000 0.901 404 Q HN 0.279 nan 8.270 nan 0.000 0.422 405 L N 0.148 121.360 121.223 -0.018 0.000 2.042 405 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 405 L C 2.304 179.170 176.870 -0.006 0.000 1.076 405 L CA 1.066 55.900 54.840 -0.010 0.000 0.749 405 L CB -0.360 41.697 42.059 -0.003 0.000 0.893 405 L HN 0.290 nan 8.230 nan 0.000 0.432 406 I N -1.090 119.494 120.570 0.024 0.000 2.226 406 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 406 I C 2.440 178.569 176.117 0.021 0.000 1.100 406 I CA 0.997 62.327 61.300 0.049 0.000 1.374 406 I CB -0.152 37.935 38.000 0.144 0.000 1.057 406 I HN 0.013 nan 8.210 nan 0.000 0.413 407 V N 0.754 120.638 119.914 -0.050 0.000 2.255 407 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 407 V C 2.345 178.358 176.094 -0.135 0.000 1.051 407 V CA 2.043 64.154 62.300 -0.315 0.000 1.018 407 V CB -0.641 30.838 31.823 -0.574 0.000 0.641 407 V HN 0.446 nan 8.190 nan 0.000 0.445 408 E N -0.351 119.798 120.200 -0.086 0.000 2.058 408 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 408 E C 2.130 178.713 176.600 -0.028 0.000 0.997 408 E CA 1.593 57.966 56.400 -0.045 0.000 0.801 408 E CB -0.307 29.374 29.700 -0.031 0.000 0.746 408 E HN 0.419 nan 8.360 nan 0.000 0.450 409 L N 0.820 122.032 121.223 -0.019 0.000 1.970 409 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 409 L C 2.282 179.136 176.870 -0.028 0.000 1.071 409 L CA 1.603 56.435 54.840 -0.014 0.000 0.751 409 L CB -0.598 41.460 42.059 -0.002 0.000 0.889 409 L HN -0.042 nan 8.230 nan 0.000 0.432 410 V N -1.101 118.808 119.914 -0.010 0.000 2.407 410 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 410 V C 2.544 178.516 176.094 -0.203 0.000 1.055 410 V CA 1.532 63.772 62.300 -0.101 0.000 1.049 410 V CB -0.470 31.393 31.823 0.067 0.000 0.662 410 V HN 0.379 nan 8.190 nan 0.000 0.455 411 V N 0.319 120.217 119.914 -0.027 0.000 2.343 411 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 411 V C 2.371 178.387 176.094 -0.131 0.000 1.051 411 V CA 2.177 64.447 62.300 -0.051 0.000 1.036 411 V CB -0.785 31.049 31.823 0.018 0.000 0.654 411 V HN 0.578 nan 8.190 nan 0.000 0.451 412 N N -0.006 118.636 118.700 -0.098 0.000 2.120 412 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 412 N C 1.914 177.362 175.510 -0.103 0.000 1.024 412 N CA 1.145 54.143 53.050 -0.086 0.000 0.852 412 N CB -0.122 38.338 38.487 -0.045 0.000 1.003 412 N HN 0.362 nan 8.380 nan 0.000 0.424 413 K N 0.861 121.183 120.400 -0.130 0.000 2.057 413 K HA -0.020 4.299 4.320 -0.001 0.000 0.207 413 K C 2.098 178.593 176.600 -0.175 0.000 1.049 413 K CA 0.747 56.979 56.287 -0.092 0.000 0.931 413 K CB -0.294 32.191 32.500 -0.025 0.000 0.714 413 K HN 0.320 nan 8.250 nan 0.000 0.440 414 M N 0.224 119.546 119.600 -0.463 0.000 2.132 414 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 414 M C 2.103 178.310 176.300 -0.155 0.000 1.065 414 M CA 1.521 56.593 55.300 -0.380 0.000 1.122 414 M CB -0.641 31.686 32.600 -0.454 0.000 1.365 414 M HN 0.059 nan 8.290 nan 0.000 0.411 415 T N 0.685 115.123 114.554 -0.193 0.000 2.685 415 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 415 T C 0.829 175.467 174.700 -0.103 0.000 1.034 415 T CA 1.183 63.131 62.100 -0.254 0.000 1.149 415 T CB -0.359 68.340 68.868 -0.281 0.000 0.860 415 T HN 0.503 nan 8.240 nan 0.000 0.449 416 Q N 1.483 121.266 119.800 -0.028 0.000 2.837 416 Q HA 0.544 4.884 4.340 -0.001 0.000 0.235 416 Q C -0.183 175.863 176.000 0.075 0.000 1.348 416 Q CA -0.432 55.397 55.803 0.043 0.000 0.990 416 Q CB -0.024 28.742 28.738 0.047 0.000 1.570 416 Q HN 0.499 nan 8.270 nan 0.000 0.575 417 A N 0.000 122.871 122.820 0.086 0.000 2.254 417 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 417 A CA 0.000 52.095 52.037 0.096 0.000 0.836 417 A CB 0.000 19.076 19.000 0.127 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486