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 3fgz_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWMMP NMDGLELLKT IRADGAMSAL PVLMVTARAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.544 177.584 -0.066 0.000 1.274 2 A CA 0.000 51.838 52.037 -0.331 0.000 0.836 2 A CB 0.000 18.357 19.000 -1.072 0.000 0.831 3 D N 0.732 121.111 120.400 -0.036 0.000 2.450 3 D HA 0.145 4.785 4.640 -0.001 0.000 0.247 3 D C 0.787 177.193 176.300 0.177 0.000 1.162 3 D CA 0.234 54.255 54.000 0.035 0.000 0.879 3 D CB 0.837 41.644 40.800 0.012 0.000 1.163 3 D HN 0.348 nan 8.370 nan 0.000 0.472 4 K N 2.930 123.384 120.400 0.090 0.000 2.486 4 K HA -0.026 4.293 4.320 -0.001 0.000 0.194 4 K C 0.871 177.598 176.600 0.211 0.000 1.033 4 K CA 0.394 56.730 56.287 0.080 0.000 1.004 4 K CB 0.346 32.758 32.500 -0.146 0.000 0.798 4 K HN 0.518 nan 8.250 nan 0.000 0.495 5 E N 0.537 120.829 120.200 0.153 0.000 2.478 5 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 5 E C 0.288 176.972 176.600 0.140 0.000 1.045 5 E CA -0.247 56.228 56.400 0.126 0.000 0.868 5 E CB -0.160 29.573 29.700 0.055 0.000 0.885 5 E HN 0.068 nan 8.360 nan 0.000 0.505 6 L N 2.268 123.598 121.223 0.179 0.000 2.678 6 L HA -0.112 4.227 4.340 -0.001 0.000 0.285 6 L C 0.388 177.309 176.870 0.084 0.000 1.233 6 L CA 0.868 55.745 54.840 0.062 0.000 0.920 6 L CB 0.172 42.210 42.059 -0.035 0.000 1.176 6 L HN -0.213 nan 8.230 nan 0.000 0.495 7 K N 5.137 125.523 120.400 -0.024 0.000 2.262 7 K HA 0.272 4.592 4.320 -0.001 0.000 0.282 7 K C -1.114 175.538 176.600 0.087 0.000 1.066 7 K CA -0.441 55.862 56.287 0.027 0.000 0.901 7 K CB 0.312 32.703 32.500 -0.182 0.000 1.089 7 K HN 0.409 nan 8.250 nan 0.000 0.476 8 F N 4.090 124.148 119.950 0.180 0.000 2.404 8 F HA 0.308 4.834 4.527 -0.001 0.000 0.339 8 F C 0.003 175.994 175.800 0.319 0.000 1.105 8 F CA -0.906 57.227 58.000 0.222 0.000 1.087 8 F CB 1.040 40.080 39.000 0.066 0.000 1.143 8 F HN 0.323 nan 8.300 nan 0.000 0.491 9 L N 4.515 125.962 121.223 0.374 0.000 2.296 9 L HA 0.658 4.998 4.340 -0.001 0.000 0.286 9 L C -1.108 175.845 176.870 0.138 0.000 1.023 9 L CA -0.524 54.396 54.840 0.133 0.000 0.812 9 L CB 1.318 43.194 42.059 -0.305 0.000 1.223 9 L HN 0.335 nan 8.230 nan 0.000 0.421 10 V N 6.123 126.108 119.914 0.118 0.000 2.347 10 V HA 0.496 4.615 4.120 -0.001 0.000 0.280 10 V C -0.458 175.663 176.094 0.045 0.000 1.021 10 V CA -0.615 61.741 62.300 0.093 0.000 0.847 10 V CB 1.572 33.450 31.823 0.092 0.000 0.990 10 V HN 0.515 nan 8.190 nan 0.000 0.444 11 V N 4.271 124.203 119.914 0.029 0.000 2.378 11 V HA 0.669 4.788 4.120 -0.001 0.000 0.288 11 V C -0.570 175.537 176.094 0.022 0.000 1.016 11 V CA -0.331 61.974 62.300 0.008 0.000 0.840 11 V CB 1.603 33.413 31.823 -0.022 0.000 0.994 11 V HN 0.933 nan 8.190 nan 0.000 0.431 12 D N 2.721 123.137 120.400 0.028 0.000 2.745 12 D HA 0.115 4.754 4.640 -0.001 0.000 0.221 12 D C -0.254 176.066 176.300 0.034 0.000 1.237 12 D CA -0.268 53.755 54.000 0.038 0.000 0.781 12 D CB 2.714 43.545 40.800 0.051 0.000 1.575 12 D HN 0.634 nan 8.370 nan 0.000 0.482 13 D N 1.115 121.537 120.400 0.036 0.000 2.363 13 D HA -0.052 4.588 4.640 -0.001 0.000 0.220 13 D C -0.198 176.119 176.300 0.028 0.000 0.994 13 D CA 0.511 54.529 54.000 0.030 0.000 0.890 13 D CB 0.405 41.224 40.800 0.032 0.000 0.906 13 D HN 0.340 nan 8.370 nan 0.000 0.530 14 E N 0.554 120.773 120.200 0.032 0.000 2.109 14 E HA 0.159 4.508 4.350 -0.001 0.000 0.278 14 E C 0.322 176.938 176.600 0.027 0.000 0.954 14 E CA -0.344 56.072 56.400 0.027 0.000 0.779 14 E CB 1.881 31.598 29.700 0.028 0.000 1.093 14 E HN -0.091 nan 8.360 nan 0.000 0.401 15 S N 2.533 118.246 115.700 0.022 0.000 2.383 15 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 15 S C 1.691 176.303 174.600 0.021 0.000 1.030 15 S CA 2.067 60.280 58.200 0.022 0.000 1.002 15 S CB 0.012 63.223 63.200 0.018 0.000 0.829 15 S HN 0.573 nan 8.310 nan 0.000 0.467 16 T N 1.933 116.496 114.554 0.015 0.000 2.684 16 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 16 T C 1.750 176.458 174.700 0.013 0.000 1.036 16 T CA 1.840 63.945 62.100 0.008 0.000 1.148 16 T CB -0.387 68.481 68.868 -0.000 0.000 0.863 16 T HN 0.405 nan 8.240 nan 0.000 0.436 17 M N 1.367 120.983 119.600 0.027 0.000 2.117 17 M HA 0.017 4.497 4.480 -0.001 0.000 0.262 17 M C 2.085 178.427 176.300 0.070 0.000 1.065 17 M CA 1.453 56.785 55.300 0.053 0.000 1.114 17 M CB -0.444 32.200 32.600 0.074 0.000 1.361 17 M HN 0.042 nan 8.290 nan 0.000 0.408 18 R N -1.063 119.471 120.500 0.056 0.000 2.096 18 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 18 R C 2.432 178.761 176.300 0.048 0.000 1.127 18 R CA 1.658 57.791 56.100 0.055 0.000 0.968 18 R CB -0.520 29.808 30.300 0.046 0.000 0.861 18 R HN 0.405 nan 8.270 nan 0.000 0.440 19 R N 0.950 121.471 120.500 0.035 0.000 2.092 19 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 19 R C 2.192 178.505 176.300 0.022 0.000 1.119 19 R CA 1.071 57.185 56.100 0.025 0.000 0.970 19 R CB -0.157 30.152 30.300 0.014 0.000 0.864 19 R HN 0.141 nan 8.270 nan 0.000 0.440 20 I N -0.211 120.372 120.570 0.022 0.000 2.127 20 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 20 I C 2.106 178.262 176.117 0.064 0.000 1.075 20 I CA 1.348 62.658 61.300 0.016 0.000 1.334 20 I CB -0.250 37.734 38.000 -0.028 0.000 1.040 20 I HN 0.038 nan 8.210 nan 0.000 0.405 21 V N 0.728 120.707 119.914 0.108 0.000 2.343 21 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 21 V C 2.601 178.710 176.094 0.025 0.000 1.051 21 V CA 1.986 64.347 62.300 0.103 0.000 1.036 21 V CB -0.837 31.047 31.823 0.101 0.000 0.654 21 V HN 0.429 nan 8.190 nan 0.000 0.451 22 R N 0.363 120.877 120.500 0.024 0.000 2.081 22 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 22 R C 2.077 178.377 176.300 0.000 0.000 1.131 22 R CA 2.231 58.335 56.100 0.006 0.000 0.960 22 R CB -0.301 30.015 30.300 0.026 0.000 0.856 22 R HN 0.595 nan 8.270 nan 0.000 0.436 23 N N 0.218 118.924 118.700 0.010 0.000 2.142 23 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 23 N C 1.787 177.300 175.510 0.005 0.000 1.023 23 N CA 1.261 54.315 53.050 0.005 0.000 0.852 23 N CB -0.058 38.431 38.487 0.004 0.000 0.998 23 N HN 0.141 nan 8.380 nan 0.000 0.424 24 L N 0.430 121.663 121.223 0.016 0.000 2.012 24 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 24 L C 2.039 178.912 176.870 0.006 0.000 1.073 24 L CA 1.034 55.889 54.840 0.024 0.000 0.748 24 L CB -0.544 41.555 42.059 0.067 0.000 0.891 24 L HN 0.244 nan 8.230 nan 0.000 0.431 25 L N -0.200 121.001 121.223 -0.036 0.000 2.042 25 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 25 L C 2.734 179.619 176.870 0.024 0.000 1.076 25 L CA 1.444 56.251 54.840 -0.056 0.000 0.749 25 L CB -0.488 41.411 42.059 -0.267 0.000 0.893 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 K N 0.344 120.742 120.400 -0.004 0.000 2.063 26 K HA -0.274 4.046 4.320 -0.001 0.000 0.208 26 K C 2.063 178.645 176.600 -0.031 0.000 1.048 26 K CA 1.793 58.075 56.287 -0.009 0.000 0.928 26 K CB 0.017 32.514 32.500 -0.004 0.000 0.713 26 K HN 0.071 nan 8.250 nan 0.000 0.442 27 E N 0.838 121.026 120.200 -0.020 0.000 2.110 27 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 27 E C 1.670 178.241 176.600 -0.047 0.000 0.988 27 E CA 1.250 57.634 56.400 -0.026 0.000 0.804 27 E CB -0.131 29.565 29.700 -0.007 0.000 0.745 27 E HN 0.396 nan 8.360 nan 0.000 0.458 28 L N -1.424 119.776 121.223 -0.038 0.000 2.552 28 L HA 0.168 4.508 4.340 -0.001 0.000 0.227 28 L C 1.484 178.150 176.870 -0.340 0.000 1.146 28 L CA 0.581 55.376 54.840 -0.075 0.000 0.858 28 L CB -0.056 42.076 42.059 0.121 0.000 0.969 28 L HN 0.480 nan 8.230 nan 0.000 0.451 29 G N -0.751 107.855 108.800 -0.324 0.000 2.184 29 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.206 29 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.206 29 G C -0.048 174.580 174.900 -0.454 0.000 0.995 29 G CA -0.681 44.171 45.100 -0.413 0.000 0.651 29 G HN 0.132 nan 8.290 nan 0.000 0.511 30 F N 1.961 121.877 119.950 -0.056 0.000 2.334 30 F HA 0.505 5.032 4.527 -0.001 0.000 0.367 30 F C 1.055 176.826 175.800 -0.048 0.000 1.115 30 F CA -1.089 56.881 58.000 -0.049 0.000 1.116 30 F CB 1.054 39.944 39.000 -0.183 0.000 1.230 30 F HN -0.078 nan 8.300 nan 0.000 0.484 31 N N 1.328 120.119 118.700 0.150 0.000 2.250 31 N HA -0.001 4.738 4.740 -0.001 0.000 0.190 31 N C -0.279 175.303 175.510 0.119 0.000 1.116 31 N CA 0.175 53.283 53.050 0.096 0.000 0.881 31 N CB 0.228 38.744 38.487 0.048 0.000 1.006 31 N HN 0.377 nan 8.380 nan 0.000 0.491 32 N N 1.492 120.298 118.700 0.178 0.000 2.807 32 N HA 0.159 4.898 4.740 -0.001 0.000 0.259 32 N C -0.891 174.754 175.510 0.225 0.000 1.149 32 N CA 0.175 53.320 53.050 0.159 0.000 1.042 32 N CB 0.914 39.484 38.487 0.139 0.000 1.367 32 N HN -0.134 nan 8.380 nan 0.000 0.516 33 V N 1.465 121.490 119.914 0.185 0.000 2.577 33 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 33 V C -0.202 176.006 176.094 0.191 0.000 1.042 33 V CA -0.780 61.650 62.300 0.217 0.000 0.872 33 V CB 2.417 34.319 31.823 0.131 0.000 0.998 33 V HN 0.269 nan 8.190 nan 0.000 0.423 34 E N 2.708 123.066 120.200 0.263 0.000 2.339 34 E HA 0.693 5.042 4.350 -0.001 0.000 0.262 34 E C -0.925 175.773 176.600 0.164 0.000 0.934 34 E CA -0.786 55.747 56.400 0.222 0.000 0.802 34 E CB 2.732 32.620 29.700 0.314 0.000 1.275 34 E HN 0.706 nan 8.360 nan 0.000 0.427 35 E N -0.224 120.041 120.200 0.107 0.000 2.277 35 E HA 0.756 5.105 4.350 -0.001 0.000 0.266 35 E C -1.244 175.377 176.600 0.035 0.000 0.901 35 E CA -1.055 55.384 56.400 0.065 0.000 0.782 35 E CB 2.361 32.095 29.700 0.057 0.000 1.228 35 E HN 0.470 nan 8.360 nan 0.000 0.424 36 A N 1.188 124.016 122.820 0.014 0.000 2.486 36 A HA 0.303 4.622 4.320 -0.001 0.000 0.300 36 A C -0.024 177.562 177.584 0.004 0.000 1.048 36 A CA -0.666 51.369 52.037 -0.004 0.000 0.696 36 A CB 1.099 20.075 19.000 -0.040 0.000 1.278 36 A HN 0.840 nan 8.150 nan 0.000 0.405 37 E N 0.530 120.733 120.200 0.005 0.000 2.472 37 E HA 0.249 4.599 4.350 -0.001 0.000 0.196 37 E C -0.169 176.437 176.600 0.010 0.000 1.033 37 E CA 0.706 57.113 56.400 0.012 0.000 0.886 37 E CB 0.061 29.769 29.700 0.014 0.000 0.944 37 E HN 0.696 nan 8.360 nan 0.000 0.492 38 D N -2.006 118.393 120.400 -0.000 0.000 2.738 38 D HA 0.161 4.800 4.640 -0.001 0.000 0.308 38 D C 0.825 177.114 176.300 -0.019 0.000 1.311 38 D CA -0.307 53.692 54.000 -0.002 0.000 0.799 38 D CB 0.189 40.992 40.800 0.006 0.000 1.332 38 D HN -0.128 nan 8.370 nan 0.000 0.441 39 G N -0.637 108.150 108.800 -0.022 0.000 2.432 39 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.219 39 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.219 39 G C 1.261 176.136 174.900 -0.042 0.000 1.135 39 G CA 1.200 46.275 45.100 -0.042 0.000 0.767 39 G HN 0.296 nan 8.290 nan 0.000 0.550 40 V N 1.083 120.980 119.914 -0.027 0.000 2.270 40 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 40 V C 2.515 178.593 176.094 -0.027 0.000 1.043 40 V CA 2.115 64.400 62.300 -0.025 0.000 1.014 40 V CB -0.466 31.349 31.823 -0.014 0.000 0.645 40 V HN 0.334 nan 8.190 nan 0.000 0.447 41 D N 0.417 120.804 120.400 -0.022 0.000 2.133 41 D HA -0.217 4.422 4.640 -0.001 0.000 0.192 41 D C 2.129 178.403 176.300 -0.044 0.000 1.001 41 D CA 1.936 55.923 54.000 -0.022 0.000 0.844 41 D CB -0.223 40.569 40.800 -0.013 0.000 0.944 41 D HN 0.372 nan 8.370 nan 0.000 0.447 42 A N 0.081 122.864 122.820 -0.062 0.000 1.865 42 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 42 A C 2.570 180.080 177.584 -0.123 0.000 1.191 42 A CA 1.544 53.517 52.037 -0.107 0.000 0.623 42 A CB -1.010 17.929 19.000 -0.102 0.000 0.826 42 A HN 0.372 nan 8.150 nan 0.000 0.444 43 L N -0.449 120.722 121.223 -0.086 0.000 2.083 43 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 43 L C 2.360 179.199 176.870 -0.052 0.000 1.083 43 L CA 1.679 56.475 54.840 -0.072 0.000 0.752 43 L CB -0.706 41.321 42.059 -0.054 0.000 0.899 43 L HN 0.516 nan 8.230 nan 0.000 0.433 44 N N -0.278 118.398 118.700 -0.039 0.000 2.069 44 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 44 N C 1.799 177.306 175.510 -0.005 0.000 1.031 44 N CA 1.174 54.215 53.050 -0.016 0.000 0.852 44 N CB -0.014 38.469 38.487 -0.007 0.000 1.018 44 N HN 0.294 nan 8.380 nan 0.000 0.423 45 K N 0.875 121.256 120.400 -0.032 0.000 2.026 45 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 45 K C 2.076 178.671 176.600 -0.009 0.000 1.048 45 K CA 0.885 57.164 56.287 -0.013 0.000 0.929 45 K CB -0.262 32.173 32.500 -0.108 0.000 0.713 45 K HN 0.209 nan 8.250 nan 0.000 0.439 46 L N 1.228 122.358 121.223 -0.154 0.000 2.083 46 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 46 L C 2.575 179.479 176.870 0.057 0.000 1.083 46 L CA 1.069 55.863 54.840 -0.076 0.000 0.752 46 L CB -0.440 41.540 42.059 -0.133 0.000 0.899 46 L HN 0.230 nan 8.230 nan 0.000 0.433 47 Q N -0.153 119.662 119.800 0.026 0.000 2.234 47 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 47 Q C 2.369 178.404 176.000 0.059 0.000 0.980 47 Q CA 1.577 57.401 55.803 0.033 0.000 0.869 47 Q CB -0.242 28.504 28.738 0.014 0.000 0.912 47 Q HN 0.572 nan 8.270 nan 0.000 0.436 48 A N 0.460 123.336 122.820 0.093 0.000 2.067 48 A HA 0.223 4.542 4.320 -0.001 0.000 0.219 48 A C 1.102 178.743 177.584 0.096 0.000 1.158 48 A CA 1.258 53.354 52.037 0.098 0.000 0.661 48 A CB -0.426 18.648 19.000 0.123 0.000 0.801 48 A HN 0.440 nan 8.150 nan 0.000 0.452 49 G N -3.794 105.094 108.800 0.146 0.000 2.707 49 G HA2 0.401 4.360 3.960 -0.001 0.000 0.686 49 G HA3 0.401 4.360 3.960 -0.001 0.000 0.686 49 G C 0.980 175.893 174.900 0.021 0.000 1.315 49 G CA 0.346 45.503 45.100 0.095 0.000 0.832 49 G HN 2.060 nan 8.290 nan 0.000 0.573 50 G N -1.683 107.102 108.800 -0.026 0.000 2.241 50 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.244 50 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.244 50 G C 0.632 175.419 174.900 -0.188 0.000 0.998 50 G CA 1.018 46.034 45.100 -0.141 0.000 0.621 50 G HN 1.752 nan 8.290 nan 0.000 0.519 51 Y N 0.680 120.970 120.300 -0.017 0.000 2.411 51 Y HA 0.430 4.979 4.550 -0.001 0.000 0.333 51 Y C 1.672 177.536 175.900 -0.061 0.000 1.186 51 Y CA 1.079 59.161 58.100 -0.031 0.000 1.381 51 Y CB 1.492 39.939 38.460 -0.022 0.000 1.273 51 Y HN 0.146 nan 8.280 nan 0.000 0.546 52 G N 1.881 110.710 108.800 0.048 0.000 3.274 52 G HA2 0.175 4.134 3.960 -0.001 0.000 0.250 52 G HA3 0.175 4.134 3.960 -0.001 0.000 0.250 52 G C -0.944 173.922 174.900 -0.057 0.000 1.024 52 G CA 0.171 45.252 45.100 -0.032 0.000 0.840 52 G HN 0.418 nan 8.290 nan 0.000 0.522 53 F N 0.462 120.256 119.950 -0.260 0.000 2.639 53 F HA 0.531 5.058 4.527 -0.001 0.000 0.320 53 F C -1.369 174.335 175.800 -0.161 0.000 1.128 53 F CA -0.941 56.863 58.000 -0.327 0.000 1.037 53 F CB 2.030 40.540 39.000 -0.817 0.000 1.288 53 F HN -0.133 nan 8.300 nan 0.000 0.463 54 V N 6.438 126.357 119.914 0.009 0.000 2.495 54 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 54 V C -0.343 175.864 176.094 0.189 0.000 1.031 54 V CA -0.644 61.700 62.300 0.074 0.000 0.871 54 V CB 1.895 33.664 31.823 -0.088 0.000 0.988 54 V HN 0.541 nan 8.190 nan 0.000 0.432 55 I N 3.701 124.401 120.570 0.216 0.000 2.382 55 I HA 0.538 4.707 4.170 -0.001 0.000 0.286 55 I C -0.184 175.960 176.117 0.045 0.000 1.002 55 I CA -0.056 61.334 61.300 0.150 0.000 1.135 55 I CB 1.864 39.963 38.000 0.164 0.000 1.288 55 I HN 0.610 nan 8.210 nan 0.000 0.448 56 S N 4.376 120.068 115.700 -0.013 0.000 2.571 56 S HA 0.315 4.785 4.470 -0.001 0.000 0.284 56 S C -0.800 173.776 174.600 -0.041 0.000 1.128 56 S CA -0.676 57.504 58.200 -0.034 0.000 0.970 56 S CB 1.624 64.783 63.200 -0.069 0.000 1.039 56 S HN 0.645 nan 8.310 nan 0.000 0.485 57 D N 2.313 122.714 120.400 0.001 0.000 2.362 57 D HA 0.097 4.736 4.640 -0.001 0.000 0.238 57 D C 0.540 176.896 176.300 0.094 0.000 1.212 57 D CA -0.072 53.956 54.000 0.048 0.000 0.902 57 D CB 0.362 41.200 40.800 0.064 0.000 1.180 57 D HN 0.600 nan 8.370 nan 0.000 0.445 58 W N 1.941 123.209 121.300 -0.054 0.000 2.783 58 W HA 0.193 4.852 4.660 -0.002 0.000 0.287 58 W C 0.252 176.762 176.519 -0.014 0.000 1.085 58 W CA 0.115 57.439 57.345 -0.034 0.000 1.646 58 W CB -0.335 29.109 29.460 -0.026 0.000 1.135 58 W HN 0.314 nan 8.180 nan 0.000 0.548 59 M N 2.445 122.248 119.600 0.338 0.000 2.266 59 M HA 0.204 4.683 4.480 -0.001 0.000 0.340 59 M C -0.688 175.689 176.300 0.128 0.000 1.486 59 M CA 1.012 56.430 55.300 0.197 0.000 1.209 59 M CB 0.171 32.806 32.600 0.059 0.000 1.714 59 M HN -0.192 nan 8.290 nan 0.000 0.459 60 M N 4.704 124.377 119.600 0.120 0.000 2.413 60 M HA 0.508 4.988 4.480 -0.001 0.000 0.287 60 M C -2.495 173.841 176.300 0.059 0.000 1.186 60 M CA -1.699 53.645 55.300 0.073 0.000 0.927 60 M CB 2.768 35.403 32.600 0.058 0.000 1.715 60 M HN 0.302 nan 8.290 nan 0.000 0.478 61 P HA 0.334 nan 4.420 nan 0.000 0.274 61 P C -0.409 176.906 177.300 0.025 0.000 1.256 61 P CA 0.149 63.268 63.100 0.032 0.000 0.795 61 P CB 0.751 32.465 31.700 0.024 0.000 1.038 62 N N -1.966 116.746 118.700 0.020 0.000 1.823 62 N HA -0.203 4.536 4.740 -0.001 0.000 0.214 62 N C 0.210 175.725 175.510 0.008 0.000 0.706 62 N CA 1.830 54.887 53.050 0.012 0.000 4.239 62 N CB -1.164 37.328 38.487 0.008 0.000 0.705 62 N HN 0.614 nan 8.380 nan 0.000 0.239 63 M N 2.029 121.633 119.600 0.007 0.000 2.206 63 M HA 0.197 4.676 4.480 -0.001 0.000 0.272 63 M C -1.494 174.809 176.300 0.005 0.000 1.012 63 M CA -0.587 54.713 55.300 -0.000 0.000 0.986 63 M CB 1.482 34.070 32.600 -0.019 0.000 1.740 63 M HN 0.241 nan 8.290 nan 0.000 0.472 64 D N 3.049 123.463 120.400 0.024 0.000 2.363 64 D HA 0.241 4.881 4.640 -0.001 0.000 0.240 64 D C 1.116 177.379 176.300 -0.062 0.000 1.236 64 D CA 0.177 54.205 54.000 0.047 0.000 0.927 64 D CB 0.634 41.535 40.800 0.168 0.000 1.150 64 D HN 0.668 nan 8.370 nan 0.000 0.458 65 G N -0.525 108.210 108.800 -0.109 0.000 2.511 65 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.217 65 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.217 65 G C 1.344 175.984 174.900 -0.434 0.000 1.133 65 G CA 0.047 45.014 45.100 -0.223 0.000 0.792 65 G HN 0.462 nan 8.290 nan 0.000 0.539 66 L N 0.118 120.901 121.223 -0.734 0.000 2.027 66 L HA -0.001 4.339 4.340 -0.001 0.000 0.206 66 L C 2.718 179.387 176.870 -0.335 0.000 1.074 66 L CA 1.358 55.765 54.840 -0.723 0.000 0.745 66 L CB -0.227 41.277 42.059 -0.924 0.000 0.898 66 L HN 0.175 nan 8.230 nan 0.000 0.433 67 E N -0.003 120.068 120.200 -0.215 0.000 2.077 67 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 67 E C 2.058 178.584 176.600 -0.123 0.000 0.989 67 E CA 1.099 57.425 56.400 -0.123 0.000 0.800 67 E CB -0.386 29.274 29.700 -0.067 0.000 0.746 67 E HN 0.342 nan 8.360 nan 0.000 0.452 68 L N 1.117 122.257 121.223 -0.138 0.000 1.989 68 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 68 L C 2.385 179.173 176.870 -0.137 0.000 1.071 68 L CA 1.488 56.254 54.840 -0.124 0.000 0.749 68 L CB -0.906 41.081 42.059 -0.121 0.000 0.890 68 L HN 0.154 nan 8.230 nan 0.000 0.431 69 L N -0.190 120.927 121.223 -0.178 0.000 1.989 69 L HA -0.229 4.110 4.340 -0.001 0.000 0.211 69 L C 2.460 179.247 176.870 -0.137 0.000 1.071 69 L CA 1.973 56.711 54.840 -0.170 0.000 0.749 69 L CB -0.848 41.083 42.059 -0.214 0.000 0.890 69 L HN 0.280 nan 8.230 nan 0.000 0.431 70 K N -1.162 119.156 120.400 -0.137 0.000 2.103 70 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 70 K C 1.870 178.421 176.600 -0.081 0.000 1.048 70 K CA 1.846 58.073 56.287 -0.101 0.000 0.930 70 K CB -0.396 32.048 32.500 -0.093 0.000 0.716 70 K HN 0.449 nan 8.250 nan 0.000 0.444 71 T N 1.633 116.138 114.554 -0.083 0.000 2.737 71 T HA -0.081 4.268 4.350 -0.001 0.000 0.265 71 T C 1.915 176.575 174.700 -0.067 0.000 1.038 71 T CA 1.051 63.111 62.100 -0.067 0.000 1.144 71 T CB -0.170 68.659 68.868 -0.065 0.000 0.866 71 T HN 0.124 nan 8.240 nan 0.000 0.434 72 I N 0.620 121.142 120.570 -0.081 0.000 2.163 72 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 72 I C 2.822 178.894 176.117 -0.075 0.000 1.085 72 I CA 1.194 62.445 61.300 -0.082 0.000 1.347 72 I CB -0.244 37.694 38.000 -0.102 0.000 1.044 72 I HN 0.058 nan 8.210 nan 0.000 0.408 73 R N 0.612 121.065 120.500 -0.078 0.000 2.148 73 R HA -0.012 4.327 4.340 -0.001 0.000 0.227 73 R C 2.076 178.343 176.300 -0.054 0.000 1.103 73 R CA 1.308 57.366 56.100 -0.069 0.000 0.983 73 R CB -0.467 29.789 30.300 -0.073 0.000 0.874 73 R HN 0.368 nan 8.270 nan 0.000 0.451 74 A N 0.523 123.313 122.820 -0.051 0.000 2.132 74 A HA -0.029 4.291 4.320 -0.001 0.000 0.213 74 A C 0.597 178.160 177.584 -0.036 0.000 1.154 74 A CA -0.008 52.005 52.037 -0.041 0.000 0.753 74 A CB 0.106 19.083 19.000 -0.038 0.000 0.826 74 A HN 0.045 nan 8.150 nan 0.000 0.469 75 D N -0.039 120.337 120.400 -0.040 0.000 2.313 75 D HA 0.333 4.973 4.640 -0.001 0.000 0.239 75 D C 1.402 177.683 176.300 -0.031 0.000 1.142 75 D CA 0.457 54.437 54.000 -0.034 0.000 0.847 75 D CB 1.427 42.206 40.800 -0.036 0.000 1.082 75 D HN 0.078 nan 8.370 nan 0.000 0.480 76 G N 3.312 112.097 108.800 -0.025 0.000 2.507 76 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.221 76 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.221 76 G C 1.291 176.178 174.900 -0.021 0.000 1.119 76 G CA 1.066 46.153 45.100 -0.022 0.000 0.751 76 G HN 0.599 nan 8.290 nan 0.000 0.574 77 A N -0.489 122.319 122.820 -0.019 0.000 2.119 77 A HA 0.408 4.727 4.320 -0.001 0.000 0.216 77 A C 2.160 179.732 177.584 -0.019 0.000 1.152 77 A CA 1.244 53.271 52.037 -0.015 0.000 0.708 77 A CB -0.048 18.946 19.000 -0.010 0.000 0.805 77 A HN 0.415 nan 8.150 nan 0.000 0.460 78 M N -1.164 118.419 119.600 -0.029 0.000 2.260 78 M HA 0.020 4.500 4.480 -0.001 0.000 0.326 78 M C 1.766 178.033 176.300 -0.054 0.000 0.930 78 M CA 0.734 56.010 55.300 -0.040 0.000 1.051 78 M CB 0.493 33.065 32.600 -0.046 0.000 1.748 78 M HN 0.433 nan 8.290 nan 0.000 0.606 79 S N 1.151 116.822 115.700 -0.048 0.000 2.420 79 S HA -0.102 4.367 4.470 -0.001 0.000 0.237 79 S C 1.662 176.223 174.600 -0.065 0.000 1.023 79 S CA 1.330 59.497 58.200 -0.054 0.000 0.991 79 S CB -0.348 62.826 63.200 -0.043 0.000 0.792 79 S HN 0.475 nan 8.310 nan 0.000 0.488 80 A N 0.183 122.965 122.820 -0.064 0.000 2.308 80 A HA 0.522 4.841 4.320 -0.001 0.000 0.217 80 A C 0.551 178.073 177.584 -0.103 0.000 1.216 80 A CA -0.475 51.518 52.037 -0.072 0.000 0.864 80 A CB -0.225 18.744 19.000 -0.053 0.000 0.902 80 A HN 0.428 nan 8.150 nan 0.000 0.499 81 L N 1.734 122.888 121.223 -0.114 0.000 2.584 81 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 81 L C -2.398 174.317 176.870 -0.258 0.000 1.195 81 L CA -1.675 53.069 54.840 -0.160 0.000 0.920 81 L CB 0.043 42.023 42.059 -0.132 0.000 1.173 81 L HN 0.026 nan 8.230 nan 0.000 0.489 82 P HA 0.101 nan 4.420 nan 0.000 0.268 82 P C -1.200 175.691 177.300 -0.681 0.000 1.204 82 P CA 0.020 62.730 63.100 -0.650 0.000 0.768 82 P CB 0.619 31.601 31.700 -1.198 0.000 0.842 83 V N 4.950 124.591 119.914 -0.454 0.000 2.419 83 V HA 0.203 4.323 4.120 -0.001 0.000 0.287 83 V C -0.321 175.663 176.094 -0.184 0.000 1.017 83 V CA -0.650 61.478 62.300 -0.287 0.000 0.844 83 V CB 1.499 33.203 31.823 -0.198 0.000 1.011 83 V HN 0.349 nan 8.190 nan 0.000 0.429 84 L N 6.518 127.694 121.223 -0.078 0.000 2.260 84 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 84 L C 0.041 176.866 176.870 -0.076 0.000 1.057 84 L CA 0.116 54.954 54.840 -0.003 0.000 0.811 84 L CB 1.046 43.200 42.059 0.159 0.000 1.184 84 L HN 0.489 nan 8.230 nan 0.000 0.429 85 M N 5.888 125.400 119.600 -0.146 0.000 2.162 85 M HA 0.293 4.772 4.480 -0.001 0.000 0.356 85 M C -0.680 175.417 176.300 -0.339 0.000 1.303 85 M CA -0.115 55.027 55.300 -0.264 0.000 1.116 85 M CB 0.957 33.314 32.600 -0.406 0.000 1.632 85 M HN 0.290 nan 8.290 nan 0.000 0.469 86 V N 3.035 122.800 119.914 -0.248 0.000 2.380 86 V HA 0.588 4.707 4.120 -0.001 0.000 0.286 86 V C -0.041 175.989 176.094 -0.107 0.000 1.015 86 V CA -0.425 61.733 62.300 -0.238 0.000 0.834 86 V CB 1.600 33.273 31.823 -0.250 0.000 1.009 86 V HN 0.978 nan 8.190 nan 0.000 0.428 87 T N 2.774 117.265 114.554 -0.104 0.000 2.889 87 T HA 0.616 4.966 4.350 -0.001 0.000 0.315 87 T C 0.760 175.490 174.700 0.050 0.000 1.291 87 T CA 0.465 62.567 62.100 0.002 0.000 1.028 87 T CB 2.087 70.979 68.868 0.041 0.000 1.235 87 T HN 0.638 nan 8.240 nan 0.000 0.491 88 A N 2.770 125.623 122.820 0.054 0.000 2.119 88 A HA 0.243 4.562 4.320 -0.001 0.000 0.216 88 A C 1.181 178.775 177.584 0.017 0.000 1.152 88 A CA 0.325 52.389 52.037 0.045 0.000 0.708 88 A CB -0.277 18.738 19.000 0.024 0.000 0.805 88 A HN 0.719 nan 8.150 nan 0.000 0.460 89 R N -0.092 120.393 120.500 -0.026 0.000 2.458 89 R HA 0.234 4.574 4.340 -0.001 0.000 0.303 89 R C 0.438 176.781 176.300 0.071 0.000 1.013 89 R CA 0.636 56.674 56.100 -0.104 0.000 1.026 89 R CB 0.288 30.353 30.300 -0.392 0.000 0.948 89 R HN 0.324 nan 8.270 nan 0.000 0.417 90 A N 3.593 126.420 122.820 0.012 0.000 2.600 90 A HA 0.102 4.421 4.320 -0.001 0.000 0.252 90 A C 0.156 177.731 177.584 -0.015 0.000 1.200 90 A CA -0.288 51.779 52.037 0.049 0.000 0.981 90 A CB 0.442 19.472 19.000 0.050 0.000 1.207 90 A HN 0.493 nan 8.150 nan 0.000 0.577 91 K N 0.835 121.203 120.400 -0.053 0.000 2.382 91 K HA 0.072 4.392 4.320 -0.001 0.000 0.275 91 K C 0.887 177.449 176.600 -0.063 0.000 1.009 91 K CA -0.031 56.221 56.287 -0.059 0.000 0.970 91 K CB 1.160 33.616 32.500 -0.073 0.000 0.934 91 K HN 0.343 nan 8.250 nan 0.000 0.479 92 K N 2.893 123.261 120.400 -0.054 0.000 2.074 92 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 92 K C 1.755 178.325 176.600 -0.049 0.000 1.048 92 K CA 2.242 58.494 56.287 -0.059 0.000 0.926 92 K CB 0.091 32.566 32.500 -0.041 0.000 0.713 92 K HN 0.692 nan 8.250 nan 0.000 0.444 93 E N -0.141 120.043 120.200 -0.028 0.000 2.110 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 93 E C 1.453 178.079 176.600 0.042 0.000 0.988 93 E CA 1.238 57.639 56.400 0.001 0.000 0.804 93 E CB -0.262 29.440 29.700 0.004 0.000 0.745 93 E HN 0.318 nan 8.360 nan 0.000 0.458 94 N N 1.260 119.972 118.700 0.021 0.000 2.106 94 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 94 N C 2.105 177.752 175.510 0.229 0.000 1.029 94 N CA 1.258 54.383 53.050 0.124 0.000 0.848 94 N CB -0.296 38.106 38.487 -0.142 0.000 1.007 94 N HN 0.274 nan 8.380 nan 0.000 0.423 95 I N 1.255 121.776 120.570 -0.081 0.000 2.163 95 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 95 I C 2.091 178.102 176.117 -0.178 0.000 1.085 95 I CA 0.985 62.022 61.300 -0.439 0.000 1.347 95 I CB -0.225 37.464 38.000 -0.518 0.000 1.044 95 I HN 0.026 nan 8.210 nan 0.000 0.408 96 I N 0.617 121.143 120.570 -0.074 0.000 2.179 96 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 96 I C 2.796 178.930 176.117 0.029 0.000 1.088 96 I CA 1.365 62.650 61.300 -0.024 0.000 1.357 96 I CB -0.546 37.444 38.000 -0.016 0.000 1.051 96 I HN 0.197 nan 8.210 nan 0.000 0.409 97 A N 0.816 123.691 122.820 0.092 0.000 1.908 97 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 97 A C 2.546 180.173 177.584 0.073 0.000 1.181 97 A CA 2.114 54.222 52.037 0.118 0.000 0.627 97 A CB -0.909 18.231 19.000 0.234 0.000 0.818 97 A HN 0.449 nan 8.150 nan 0.000 0.445 98 A N -0.243 122.653 122.820 0.128 0.000 1.877 98 A HA 0.171 4.490 4.320 -0.001 0.000 0.216 98 A C 2.547 180.156 177.584 0.043 0.000 1.186 98 A CA 2.193 54.269 52.037 0.065 0.000 0.620 98 A CB -1.127 18.082 19.000 0.348 0.000 0.822 98 A HN 1.102 nan 8.150 nan 0.000 0.443 99 A N -0.667 122.183 122.820 0.051 0.000 1.883 99 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 99 A C 2.116 179.697 177.584 -0.004 0.000 1.186 99 A CA 1.733 53.781 52.037 0.018 0.000 0.624 99 A CB -0.669 18.330 19.000 -0.003 0.000 0.822 99 A HN 0.651 nan 8.150 nan 0.000 0.444 100 Q N -0.962 118.836 119.800 -0.003 0.000 2.224 100 Q HA -0.035 4.305 4.340 -0.001 0.000 0.203 100 Q C 2.101 178.087 176.000 -0.023 0.000 0.970 100 Q CA 1.044 56.841 55.803 -0.010 0.000 0.865 100 Q CB -0.291 28.446 28.738 -0.002 0.000 0.922 100 Q HN 0.693 nan 8.270 nan 0.000 0.445 101 A N -0.189 122.610 122.820 -0.035 0.000 2.208 101 A HA 0.260 4.579 4.320 -0.001 0.000 0.209 101 A C 1.426 178.969 177.584 -0.068 0.000 1.161 101 A CA 0.933 52.934 52.037 -0.061 0.000 0.782 101 A CB 0.032 18.971 19.000 -0.100 0.000 0.816 101 A HN 0.444 nan 8.150 nan 0.000 0.477 102 G N -2.261 106.507 108.800 -0.054 0.000 2.159 102 G HA2 0.205 4.165 3.960 -0.001 0.000 0.170 102 G HA3 0.205 4.165 3.960 -0.001 0.000 0.170 102 G C 0.351 175.211 174.900 -0.066 0.000 1.007 102 G CA 0.010 45.075 45.100 -0.058 0.000 0.672 102 G HN 1.455 nan 8.290 nan 0.000 0.507 103 A N 0.439 123.229 122.820 -0.051 0.000 2.531 103 A HA 0.617 4.937 4.320 -0.001 0.000 0.236 103 A C 1.584 179.144 177.584 -0.039 0.000 1.062 103 A CA 1.305 53.315 52.037 -0.045 0.000 0.760 103 A CB 0.353 19.367 19.000 0.023 0.000 0.995 103 A HN 1.022 nan 8.150 nan 0.000 0.501 104 S N 0.865 116.520 115.700 -0.074 0.000 2.470 104 S HA 0.342 4.811 4.470 -0.001 0.000 0.225 104 S C 0.930 175.519 174.600 -0.018 0.000 1.006 104 S CA 0.752 58.909 58.200 -0.072 0.000 0.934 104 S CB -0.020 63.085 63.200 -0.158 0.000 0.778 104 S HN 1.477 nan 8.310 nan 0.000 0.517 105 G N -0.630 108.177 108.800 0.011 0.000 2.506 105 G HA2 0.544 4.503 3.960 -0.001 0.000 0.292 105 G HA3 0.544 4.503 3.960 -0.001 0.000 0.292 105 G C -2.322 172.647 174.900 0.116 0.000 1.425 105 G CA -0.702 44.432 45.100 0.056 0.000 0.788 105 G HN 0.107 nan 8.290 nan 0.000 0.490 106 Y N -0.051 120.237 120.300 -0.020 0.000 2.396 106 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 106 Y C -0.928 174.957 175.900 -0.025 0.000 1.034 106 Y CA -0.736 57.360 58.100 -0.006 0.000 1.057 106 Y CB 2.323 40.799 38.460 0.025 0.000 1.220 106 Y HN 0.470 nan 8.280 nan 0.000 0.440 107 V N 6.494 126.362 119.914 -0.078 0.000 2.487 107 V HA 0.418 4.538 4.120 -0.001 0.000 0.298 107 V C -0.731 175.344 176.094 -0.031 0.000 1.028 107 V CA -0.976 61.280 62.300 -0.072 0.000 0.860 107 V CB 1.598 33.223 31.823 -0.330 0.000 0.991 107 V HN 0.559 nan 8.190 nan 0.000 0.427 108 V N 5.025 125.023 119.914 0.139 0.000 2.498 108 V HA 0.304 4.423 4.120 -0.001 0.000 0.279 108 V C 0.424 176.644 176.094 0.210 0.000 1.048 108 V CA -0.743 61.663 62.300 0.176 0.000 0.967 108 V CB 1.181 33.123 31.823 0.198 0.000 0.988 108 V HN 0.801 nan 8.190 nan 0.000 0.473 109 K N 5.928 126.457 120.400 0.214 0.000 2.270 109 K HA 0.373 4.693 4.320 -0.001 0.000 0.276 109 K C -2.235 174.444 176.600 0.133 0.000 1.023 109 K CA -1.235 55.204 56.287 0.254 0.000 0.955 109 K CB 0.564 33.180 32.500 0.193 0.000 0.975 109 K HN 0.506 nan 8.250 nan 0.000 0.471 110 P HA 0.152 nan 4.420 nan 0.000 0.278 110 P C -1.073 176.289 177.300 0.103 0.000 1.238 110 P CA -0.310 62.806 63.100 0.027 0.000 0.794 110 P CB 0.380 32.054 31.700 -0.043 0.000 0.955 111 F N -1.429 118.528 119.950 0.011 0.000 2.603 111 F HA 0.720 5.247 4.527 -0.000 0.000 0.317 111 F C 0.072 175.876 175.800 0.007 0.000 1.066 111 F CA -1.052 56.955 58.000 0.012 0.000 0.941 111 F CB 0.900 39.908 39.000 0.013 0.000 1.291 111 F HN 0.335 nan 8.300 nan 0.000 0.472 112 T N -1.066 113.594 114.554 0.177 0.000 2.902 112 T HA 0.592 4.942 4.350 -0.001 0.000 0.280 112 T C 1.049 175.866 174.700 0.194 0.000 0.992 112 T CA -0.230 61.918 62.100 0.079 0.000 1.015 112 T CB 1.465 70.374 68.868 0.067 0.000 1.044 112 T HN 1.061 nan 8.240 nan 0.000 0.520 113 A N 1.348 124.226 122.820 0.096 0.000 1.892 113 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 113 A C 2.652 180.299 177.584 0.105 0.000 1.188 113 A CA 2.221 54.323 52.037 0.109 0.000 0.631 113 A CB -1.640 17.390 19.000 0.051 0.000 0.822 113 A HN 1.302 nan 8.150 nan 0.000 0.447 114 A N -1.136 121.731 122.820 0.079 0.000 1.883 114 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 114 A C 2.331 179.958 177.584 0.071 0.000 1.186 114 A CA 2.523 54.599 52.037 0.064 0.000 0.624 114 A CB -1.466 17.564 19.000 0.050 0.000 0.822 114 A HN 0.459 nan 8.150 nan 0.000 0.444 115 T N -0.026 114.588 114.554 0.100 0.000 2.684 115 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 115 T C 1.847 176.571 174.700 0.040 0.000 1.036 115 T CA 1.652 63.803 62.100 0.086 0.000 1.148 115 T CB -0.429 68.520 68.868 0.134 0.000 0.863 115 T HN 0.324 nan 8.240 nan 0.000 0.436 116 L N 1.179 122.444 121.223 0.069 0.000 2.046 116 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 116 L C 2.488 179.333 176.870 -0.042 0.000 1.077 116 L CA 1.923 56.738 54.840 -0.041 0.000 0.747 116 L CB -0.554 41.519 42.059 0.023 0.000 0.896 116 L HN 0.299 nan 8.230 nan 0.000 0.432 117 E N -0.601 119.607 120.200 0.013 0.000 2.077 117 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 117 E C 1.956 178.555 176.600 -0.002 0.000 0.989 117 E CA 1.539 57.951 56.400 0.019 0.000 0.800 117 E CB -0.064 29.667 29.700 0.052 0.000 0.746 117 E HN 0.660 nan 8.360 nan 0.000 0.452 118 E N 0.214 120.417 120.200 0.005 0.000 2.077 118 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 118 E C 2.178 178.758 176.600 -0.033 0.000 0.989 118 E CA 0.910 57.310 56.400 0.001 0.000 0.800 118 E CB 0.102 29.811 29.700 0.016 0.000 0.746 118 E HN 0.084 nan 8.360 nan 0.000 0.452 119 K N 0.619 120.987 120.400 -0.054 0.000 2.057 119 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 119 K C 2.271 178.786 176.600 -0.141 0.000 1.050 119 K CA 0.820 57.063 56.287 -0.073 0.000 0.935 119 K CB -0.333 32.120 32.500 -0.079 0.000 0.715 119 K HN 0.195 nan 8.250 nan 0.000 0.439 120 L N 1.408 122.488 121.223 -0.238 0.000 2.017 120 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 120 L C 2.092 178.500 176.870 -0.770 0.000 1.073 120 L CA 1.122 55.628 54.840 -0.557 0.000 0.745 120 L CB -0.553 41.152 42.059 -0.590 0.000 0.894 120 L HN 0.187 nan 8.230 nan 0.000 0.432 121 N N 0.217 118.716 118.700 -0.334 0.000 2.166 121 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 121 N C 1.749 177.250 175.510 -0.015 0.000 1.019 121 N CA 1.182 54.196 53.050 -0.061 0.000 0.856 121 N CB -0.192 38.349 38.487 0.089 0.000 0.993 121 N HN 0.316 nan 8.380 nan 0.000 0.426 122 K N 0.887 121.260 120.400 -0.045 0.000 2.063 122 K HA -0.038 4.282 4.320 -0.001 0.000 0.208 122 K C 1.993 178.599 176.600 0.011 0.000 1.048 122 K CA 0.940 57.227 56.287 -0.000 0.000 0.928 122 K CB -0.055 32.443 32.500 -0.004 0.000 0.713 122 K HN 0.085 nan 8.250 nan 0.000 0.442 123 I N 0.216 120.762 120.570 -0.040 0.000 2.233 123 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 123 I C 1.809 178.017 176.117 0.151 0.000 1.093 123 I CA 0.751 62.066 61.300 0.025 0.000 1.380 123 I CB -0.272 37.760 38.000 0.053 0.000 1.067 123 I HN 0.065 nan 8.210 nan 0.000 0.413 124 F N 1.496 121.541 119.950 0.158 0.000 2.091 124 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 124 F C 2.635 178.488 175.800 0.088 0.000 1.103 124 F CA 1.166 59.245 58.000 0.131 0.000 1.228 124 F CB -1.182 37.895 39.000 0.127 0.000 0.984 124 F HN 0.107 nan 8.300 nan 0.000 0.477 125 E N 0.381 120.735 120.200 0.258 0.000 2.051 125 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 125 E C 2.136 178.803 176.600 0.113 0.000 0.991 125 E CA 1.102 57.596 56.400 0.157 0.000 0.799 125 E CB -0.637 29.132 29.700 0.115 0.000 0.748 125 E HN 0.241 nan 8.360 nan 0.000 0.449 126 K N 0.721 121.178 120.400 0.095 0.000 2.103 126 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 126 K C 1.837 178.475 176.600 0.064 0.000 1.048 126 K CA 0.867 57.193 56.287 0.064 0.000 0.930 126 K CB -0.103 32.423 32.500 0.044 0.000 0.716 126 K HN 0.076 nan 8.250 nan 0.000 0.444 127 L N -1.086 120.193 121.223 0.094 0.000 2.667 127 L HA 0.255 4.594 4.340 -0.001 0.000 0.232 127 L C 0.734 177.652 176.870 0.080 0.000 1.138 127 L CA 0.173 55.060 54.840 0.078 0.000 0.921 127 L CB 0.246 42.357 42.059 0.087 0.000 1.180 127 L HN 0.456 nan 8.230 nan 0.000 0.487 128 G N 0.905 109.758 108.800 0.089 0.000 2.249 128 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.273 128 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.273 128 G C 0.183 175.123 174.900 0.067 0.000 1.036 128 G CA 0.386 45.528 45.100 0.070 0.000 0.824 128 G HN 0.279 nan 8.290 nan 0.000 0.504 129 M N 0.000 119.663 119.600 0.105 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.327 55.300 0.044 0.000 0.988 129 M CB 0.000 32.654 32.600 0.089 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411