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 2id7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP NMDGLELLKT IRADGAMSAL PVLMVIAEAK 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 0.000 177.486 177.584 -0.164 0.000 1.274 2 A CA 0.000 51.842 52.037 -0.325 0.000 0.836 2 A CB 0.000 18.332 19.000 -1.114 0.000 0.831 3 D N 0.854 121.164 120.400 -0.149 0.000 2.382 3 D HA 0.235 4.876 4.640 0.001 0.000 0.259 3 D C 0.876 177.225 176.300 0.081 0.000 1.224 3 D CA 0.152 54.129 54.000 -0.037 0.000 0.894 3 D CB 0.792 41.580 40.800 -0.020 0.000 1.127 3 D HN 0.367 nan 8.370 nan 0.000 0.487 4 K N 2.814 123.197 120.400 -0.028 0.000 2.574 4 K HA -0.068 4.252 4.320 0.001 0.000 0.193 4 K C 0.757 177.430 176.600 0.123 0.000 1.035 4 K CA 0.487 56.687 56.287 -0.144 0.000 0.982 4 K CB 0.392 32.648 32.500 -0.408 0.000 0.795 4 K HN 0.511 nan 8.250 nan 0.000 0.491 5 E N 0.532 120.803 120.200 0.118 0.000 2.478 5 E HA -0.008 4.342 4.350 0.001 0.000 0.194 5 E C 0.357 177.073 176.600 0.194 0.000 1.045 5 E CA -0.195 56.281 56.400 0.128 0.000 0.868 5 E CB -0.081 29.652 29.700 0.056 0.000 0.885 5 E HN 0.090 nan 8.360 nan 0.000 0.505 6 L N 2.117 123.502 121.223 0.271 0.000 2.615 6 L HA -0.092 4.248 4.340 0.001 0.000 0.284 6 L C 0.514 177.563 176.870 0.297 0.000 1.237 6 L CA 0.872 55.854 54.840 0.237 0.000 0.905 6 L CB 0.281 42.502 42.059 0.270 0.000 1.149 6 L HN -0.211 nan 8.230 nan 0.000 0.499 7 K N 4.458 124.939 120.400 0.136 0.000 2.276 7 K HA 0.265 4.586 4.320 0.001 0.000 0.285 7 K C -1.056 175.671 176.600 0.212 0.000 1.062 7 K CA -0.450 55.921 56.287 0.141 0.000 0.918 7 K CB 0.357 32.778 32.500 -0.133 0.000 1.055 7 K HN 0.345 nan 8.250 nan 0.000 0.477 8 F N 3.573 123.660 119.950 0.230 0.000 2.397 8 F HA 0.366 4.893 4.527 0.001 0.000 0.331 8 F C -0.073 175.945 175.800 0.363 0.000 1.090 8 F CA -0.911 57.258 58.000 0.282 0.000 1.065 8 F CB 1.107 40.182 39.000 0.126 0.000 1.184 8 F HN 0.323 nan 8.300 nan 0.000 0.499 9 L N 3.422 124.894 121.223 0.414 0.000 2.325 9 L HA 0.637 4.978 4.340 0.001 0.000 0.281 9 L C -1.258 175.730 176.870 0.198 0.000 1.004 9 L CA -0.557 54.406 54.840 0.207 0.000 0.823 9 L CB 1.371 43.322 42.059 -0.180 0.000 1.236 9 L HN 0.312 nan 8.230 nan 0.000 0.415 10 V N 6.072 126.096 119.914 0.183 0.000 2.370 10 V HA 0.514 4.634 4.120 0.001 0.000 0.283 10 V C -0.426 175.735 176.094 0.112 0.000 1.023 10 V CA -0.591 61.808 62.300 0.165 0.000 0.857 10 V CB 1.682 33.601 31.823 0.161 0.000 0.985 10 V HN 0.506 nan 8.190 nan 0.000 0.443 11 V N 4.428 124.404 119.914 0.103 0.000 2.409 11 V HA 0.680 4.800 4.120 0.001 0.000 0.291 11 V C -0.542 175.612 176.094 0.099 0.000 1.020 11 V CA -0.344 61.999 62.300 0.073 0.000 0.848 11 V CB 1.606 33.451 31.823 0.036 0.000 0.990 11 V HN 0.935 nan 8.190 nan 0.000 0.430 12 D N 2.702 123.163 120.400 0.102 0.000 2.745 12 D HA 0.112 4.752 4.640 0.001 0.000 0.221 12 D C -0.348 176.030 176.300 0.131 0.000 1.237 12 D CA -0.281 53.807 54.000 0.147 0.000 0.781 12 D CB 2.630 43.539 40.800 0.182 0.000 1.575 12 D HN 0.626 nan 8.370 nan 0.000 0.482 13 D N 1.120 121.606 120.400 0.143 0.000 2.349 13 D HA -0.006 4.635 4.640 0.001 0.000 0.224 13 D C 0.266 176.502 176.300 -0.106 0.000 1.029 13 D CA 0.141 54.140 54.000 -0.001 0.000 0.879 13 D CB -0.158 40.593 40.800 -0.081 0.000 0.906 13 D HN 0.081 nan 8.370 nan 0.000 0.528 14 F N 1.691 121.660 119.950 0.033 0.000 2.388 14 F HA 0.195 4.722 4.527 -0.000 0.000 0.358 14 F C 1.852 177.668 175.800 0.027 0.000 1.122 14 F CA -0.896 57.121 58.000 0.028 0.000 1.056 14 F CB 1.885 40.902 39.000 0.030 0.000 1.155 14 F HN -0.188 nan 8.300 nan 0.000 0.461 15 S N -0.015 115.770 115.700 0.142 0.000 2.399 15 S HA -0.177 4.293 4.470 0.001 0.000 0.231 15 S C 1.796 176.461 174.600 0.108 0.000 1.022 15 S CA 1.712 59.972 58.200 0.100 0.000 0.983 15 S CB -0.589 62.645 63.200 0.057 0.000 0.803 15 S HN 0.670 nan 8.310 nan 0.000 0.480 16 T N 1.905 116.542 114.554 0.138 0.000 2.821 16 T HA 0.078 4.428 4.350 0.001 0.000 0.267 16 T C 1.700 176.439 174.700 0.065 0.000 1.046 16 T CA 1.498 63.652 62.100 0.089 0.000 1.139 16 T CB -0.375 68.544 68.868 0.085 0.000 0.871 16 T HN 0.329 nan 8.240 nan 0.000 0.454 17 M N 1.326 120.984 119.600 0.097 0.000 2.175 17 M HA 0.062 4.542 4.480 0.001 0.000 0.264 17 M C 2.039 178.378 176.300 0.064 0.000 1.063 17 M CA 1.359 56.690 55.300 0.052 0.000 1.119 17 M CB -0.351 32.288 32.600 0.065 0.000 1.377 17 M HN 0.015 nan 8.290 nan 0.000 0.415 18 R N -1.072 119.486 120.500 0.096 0.000 2.092 18 R HA -0.132 4.208 4.340 0.001 0.000 0.231 18 R C 2.258 178.592 176.300 0.057 0.000 1.119 18 R CA 1.426 57.578 56.100 0.087 0.000 0.970 18 R CB -0.504 29.851 30.300 0.092 0.000 0.864 18 R HN 0.257 nan 8.270 nan 0.000 0.440 19 R N 1.524 122.051 120.500 0.044 0.000 2.092 19 R HA -0.030 4.310 4.340 0.001 0.000 0.231 19 R C 1.907 178.204 176.300 -0.004 0.000 1.119 19 R CA 1.315 57.429 56.100 0.023 0.000 0.970 19 R CB -0.518 29.795 30.300 0.022 0.000 0.864 19 R HN 0.195 nan 8.270 nan 0.000 0.440 20 I N -0.416 120.139 120.570 -0.024 0.000 2.179 20 I HA -0.255 3.915 4.170 0.001 0.000 0.242 20 I C 1.961 178.023 176.117 -0.091 0.000 1.088 20 I CA 1.173 62.427 61.300 -0.077 0.000 1.357 20 I CB -0.180 37.747 38.000 -0.123 0.000 1.051 20 I HN -0.015 nan 8.210 nan 0.000 0.409 21 V N 0.734 120.620 119.914 -0.047 0.000 2.358 21 V HA -0.257 3.864 4.120 0.001 0.000 0.246 21 V C 2.583 178.676 176.094 -0.001 0.000 1.047 21 V CA 1.824 64.126 62.300 0.002 0.000 1.035 21 V CB -0.829 31.068 31.823 0.122 0.000 0.658 21 V HN 0.424 nan 8.190 nan 0.000 0.452 22 R N 0.597 121.103 120.500 0.010 0.000 2.105 22 R HA -0.211 4.129 4.340 0.001 0.000 0.239 22 R C 2.281 178.573 176.300 -0.014 0.000 1.135 22 R CA 1.948 58.051 56.100 0.005 0.000 0.967 22 R CB -0.426 29.892 30.300 0.029 0.000 0.861 22 R HN 0.582 nan 8.270 nan 0.000 0.442 23 N N 0.724 119.412 118.700 -0.021 0.000 2.142 23 N HA -0.133 4.608 4.740 0.001 0.000 0.186 23 N C 1.929 177.420 175.510 -0.031 0.000 1.023 23 N CA 1.164 54.199 53.050 -0.025 0.000 0.852 23 N CB -0.007 38.460 38.487 -0.032 0.000 0.998 23 N HN 0.263 nan 8.380 nan 0.000 0.424 24 L N 0.832 122.027 121.223 -0.047 0.000 2.046 24 L HA -0.137 4.203 4.340 0.001 0.000 0.208 24 L C 2.502 179.366 176.870 -0.011 0.000 1.077 24 L CA 0.750 55.570 54.840 -0.034 0.000 0.747 24 L CB -0.422 41.609 42.059 -0.047 0.000 0.896 24 L HN 0.162 nan 8.230 nan 0.000 0.432 25 L N -0.101 121.093 121.223 -0.048 0.000 2.046 25 L HA -0.243 4.098 4.340 0.001 0.000 0.208 25 L C 2.690 179.582 176.870 0.037 0.000 1.077 25 L CA 1.341 56.135 54.840 -0.076 0.000 0.747 25 L CB -0.417 41.479 42.059 -0.271 0.000 0.896 25 L HN 0.226 nan 8.230 nan 0.000 0.432 26 K N 0.544 120.946 120.400 0.004 0.000 2.057 26 K HA -0.212 4.108 4.320 0.001 0.000 0.207 26 K C 1.891 178.489 176.600 -0.003 0.000 1.049 26 K CA 1.484 57.775 56.287 0.006 0.000 0.931 26 K CB 0.009 32.508 32.500 -0.001 0.000 0.714 26 K HN 0.284 nan 8.250 nan 0.000 0.440 27 E N 0.283 120.483 120.200 -0.002 0.000 2.118 27 E HA -0.173 4.177 4.350 0.001 0.000 0.195 27 E C 1.797 178.394 176.600 -0.005 0.000 0.992 27 E CA 1.282 57.678 56.400 -0.006 0.000 0.804 27 E CB -0.072 29.626 29.700 -0.004 0.000 0.741 27 E HN 0.340 nan 8.360 nan 0.000 0.458 28 L N -0.741 120.499 121.223 0.028 0.000 2.478 28 L HA 0.062 4.402 4.340 0.001 0.000 0.223 28 L C 1.433 178.222 176.870 -0.136 0.000 1.140 28 L CA 0.610 55.469 54.840 0.033 0.000 0.842 28 L CB -0.022 42.166 42.059 0.215 0.000 0.953 28 L HN 0.378 nan 8.230 nan 0.000 0.452 29 G N -0.589 108.125 108.800 -0.143 0.000 2.163 29 G HA2 -0.248 3.712 3.960 0.001 0.000 0.213 29 G HA3 -0.248 3.712 3.960 0.001 0.000 0.213 29 G C -0.080 174.607 174.900 -0.354 0.000 0.991 29 G CA -0.679 44.262 45.100 -0.266 0.000 0.653 29 G HN 0.142 nan 8.290 nan 0.000 0.518 30 F N 1.865 121.765 119.950 -0.084 0.000 2.335 30 F HA 0.481 5.008 4.527 0.000 0.000 0.365 30 F C 1.071 176.825 175.800 -0.077 0.000 1.122 30 F CA -1.000 56.944 58.000 -0.093 0.000 1.151 30 F CB 1.113 39.930 39.000 -0.304 0.000 1.282 30 F HN -0.076 nan 8.300 nan 0.000 0.513 31 N N 1.062 119.835 118.700 0.122 0.000 2.282 31 N HA -0.047 4.694 4.740 0.001 0.000 0.185 31 N C 0.108 175.684 175.510 0.110 0.000 1.099 31 N CA 0.189 53.288 53.050 0.082 0.000 0.878 31 N CB 0.089 38.601 38.487 0.042 0.000 0.993 31 N HN 0.317 nan 8.380 nan 0.000 0.481 32 N N 1.512 120.314 118.700 0.171 0.000 2.602 32 N HA 0.167 4.907 4.740 0.001 0.000 0.238 32 N C -1.406 174.246 175.510 0.237 0.000 1.084 32 N CA 0.075 53.229 53.050 0.173 0.000 0.952 32 N CB 0.244 38.837 38.487 0.176 0.000 1.244 32 N HN -0.245 nan 8.380 nan 0.000 0.512 33 V N 2.359 122.386 119.914 0.187 0.000 2.760 33 V HA 0.452 4.572 4.120 0.001 0.000 0.309 33 V C -0.188 176.029 176.094 0.205 0.000 1.077 33 V CA -0.887 61.552 62.300 0.233 0.000 0.910 33 V CB 2.273 34.191 31.823 0.159 0.000 1.008 33 V HN 0.437 nan 8.190 nan 0.000 0.424 34 E N 2.142 122.508 120.200 0.276 0.000 2.320 34 E HA 0.686 5.037 4.350 0.001 0.000 0.264 34 E C -1.238 175.478 176.600 0.193 0.000 0.923 34 E CA -0.856 55.687 56.400 0.238 0.000 0.796 34 E CB 3.133 33.034 29.700 0.335 0.000 1.262 34 E HN 0.718 nan 8.360 nan 0.000 0.428 35 E N -0.137 120.143 120.200 0.133 0.000 2.336 35 E HA 0.728 5.078 4.350 0.001 0.000 0.267 35 E C -1.380 175.256 176.600 0.061 0.000 0.906 35 E CA -0.976 55.481 56.400 0.096 0.000 0.781 35 E CB 2.252 32.002 29.700 0.084 0.000 1.261 35 E HN 0.455 nan 8.360 nan 0.000 0.436 36 A N 1.091 123.936 122.820 0.043 0.000 2.520 36 A HA 0.353 4.673 4.320 0.001 0.000 0.298 36 A C -0.240 177.357 177.584 0.022 0.000 1.051 36 A CA -0.572 51.474 52.037 0.016 0.000 0.690 36 A CB 1.277 20.266 19.000 -0.018 0.000 1.281 36 A HN 0.715 nan 8.150 nan 0.000 0.402 37 E N 0.121 120.327 120.200 0.009 0.000 2.447 37 E HA 0.097 4.447 4.350 0.001 0.000 0.195 37 E C -0.437 176.163 176.600 0.000 0.000 1.028 37 E CA 0.981 57.384 56.400 0.006 0.000 0.876 37 E CB 0.286 29.979 29.700 -0.013 0.000 0.885 37 E HN 0.820 nan 8.360 nan 0.000 0.500 38 D N -2.944 117.451 120.400 -0.009 0.000 2.692 38 D HA 0.116 4.757 4.640 0.001 0.000 0.303 38 D C 0.856 177.138 176.300 -0.031 0.000 1.278 38 D CA -0.424 53.565 54.000 -0.017 0.000 0.852 38 D CB 0.036 40.821 40.800 -0.026 0.000 1.375 38 D HN -0.144 nan 8.370 nan 0.000 0.453 39 G N -0.630 108.144 108.800 -0.044 0.000 2.422 39 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 39 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 39 G C 1.274 176.140 174.900 -0.056 0.000 1.146 39 G CA 1.227 46.292 45.100 -0.059 0.000 0.769 39 G HN 0.304 nan 8.290 nan 0.000 0.547 40 V N 1.242 121.128 119.914 -0.047 0.000 2.323 40 V HA -0.116 4.004 4.120 0.001 0.000 0.244 40 V C 2.522 178.592 176.094 -0.039 0.000 1.041 40 V CA 2.009 64.284 62.300 -0.042 0.000 1.025 40 V CB -0.403 31.399 31.823 -0.035 0.000 0.656 40 V HN 0.232 nan 8.190 nan 0.000 0.451 41 D N 0.598 120.978 120.400 -0.034 0.000 2.149 41 D HA -0.130 4.510 4.640 0.001 0.000 0.198 41 D C 2.208 178.480 176.300 -0.046 0.000 0.990 41 D CA 1.636 55.618 54.000 -0.030 0.000 0.839 41 D CB -0.312 40.476 40.800 -0.020 0.000 0.948 41 D HN 0.437 nan 8.370 nan 0.000 0.460 42 A N 0.602 123.386 122.820 -0.060 0.000 1.877 42 A HA -0.115 4.205 4.320 0.001 0.000 0.216 42 A C 2.387 179.899 177.584 -0.120 0.000 1.186 42 A CA 0.865 52.841 52.037 -0.101 0.000 0.620 42 A CB -0.795 18.149 19.000 -0.094 0.000 0.822 42 A HN 0.208 nan 8.150 nan 0.000 0.443 43 L N -0.173 120.998 121.223 -0.086 0.000 2.042 43 L HA -0.230 4.110 4.340 0.001 0.000 0.210 43 L C 2.343 179.179 176.870 -0.057 0.000 1.076 43 L CA 1.268 56.064 54.840 -0.074 0.000 0.749 43 L CB -0.689 41.336 42.059 -0.057 0.000 0.893 43 L HN 0.396 nan 8.230 nan 0.000 0.432 44 N N 0.274 118.948 118.700 -0.044 0.000 2.120 44 N HA -0.174 4.567 4.740 0.001 0.000 0.188 44 N C 1.785 177.289 175.510 -0.009 0.000 1.024 44 N CA 1.287 54.325 53.050 -0.020 0.000 0.852 44 N CB -0.094 38.386 38.487 -0.012 0.000 1.003 44 N HN 0.370 nan 8.380 nan 0.000 0.424 45 K N 0.609 120.987 120.400 -0.037 0.000 2.103 45 K HA 0.062 4.382 4.320 0.001 0.000 0.204 45 K C 2.112 178.705 176.600 -0.012 0.000 1.052 45 K CA 0.456 56.739 56.287 -0.007 0.000 0.945 45 K CB -0.087 32.374 32.500 -0.066 0.000 0.722 45 K HN 0.125 nan 8.250 nan 0.000 0.443 46 L N 1.212 122.341 121.223 -0.157 0.000 2.083 46 L HA -0.225 4.116 4.340 0.001 0.000 0.209 46 L C 2.373 179.279 176.870 0.060 0.000 1.083 46 L CA 1.282 56.062 54.840 -0.101 0.000 0.752 46 L CB -0.421 41.554 42.059 -0.140 0.000 0.899 46 L HN 0.264 nan 8.230 nan 0.000 0.433 47 Q N -0.226 119.591 119.800 0.029 0.000 2.226 47 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 47 Q C 2.359 178.400 176.000 0.068 0.000 0.975 47 Q CA 1.316 57.142 55.803 0.039 0.000 0.866 47 Q CB -0.242 28.507 28.738 0.018 0.000 0.915 47 Q HN 0.568 nan 8.270 nan 0.000 0.440 48 A N 0.925 123.808 122.820 0.105 0.000 2.070 48 A HA 0.137 4.458 4.320 0.001 0.000 0.220 48 A C 1.155 178.805 177.584 0.110 0.000 1.159 48 A CA 1.085 53.190 52.037 0.112 0.000 0.656 48 A CB -0.767 18.326 19.000 0.155 0.000 0.800 48 A HN 0.456 nan 8.150 nan 0.000 0.453 49 G N -3.435 105.459 108.800 0.156 0.000 2.781 49 G HA2 0.359 4.319 3.960 0.001 0.000 0.683 49 G HA3 0.359 4.319 3.960 0.001 0.000 0.683 49 G C 1.076 176.011 174.900 0.058 0.000 1.390 49 G CA 0.379 45.549 45.100 0.117 0.000 0.850 49 G HN 2.122 nan 8.290 nan 0.000 0.557 50 G N -1.807 107.000 108.800 0.013 0.000 2.176 50 G HA2 -0.145 3.815 3.960 0.001 0.000 0.253 50 G HA3 -0.145 3.815 3.960 0.001 0.000 0.253 50 G C 0.521 175.322 174.900 -0.165 0.000 0.979 50 G CA 1.169 46.213 45.100 -0.093 0.000 0.641 50 G HN 1.666 nan 8.290 nan 0.000 0.530 51 Y N 0.091 120.397 120.300 0.010 0.000 2.304 51 Y HA 0.472 5.022 4.550 0.000 0.000 0.327 51 Y C 1.633 177.520 175.900 -0.021 0.000 1.209 51 Y CA 0.895 58.996 58.100 0.002 0.000 1.299 51 Y CB 1.722 40.180 38.460 -0.002 0.000 1.249 51 Y HN 0.098 nan 8.280 nan 0.000 0.519 52 G N 1.396 110.255 108.800 0.099 0.000 3.104 52 G HA2 0.177 4.137 3.960 0.001 0.000 0.237 52 G HA3 0.177 4.137 3.960 0.001 0.000 0.237 52 G C -0.981 173.912 174.900 -0.011 0.000 1.035 52 G CA 0.202 45.325 45.100 0.039 0.000 0.844 52 G HN 0.401 nan 8.290 nan 0.000 0.531 53 F N 0.252 120.036 119.950 -0.277 0.000 2.672 53 F HA 0.546 5.074 4.527 0.001 0.000 0.311 53 F C -1.526 174.119 175.800 -0.259 0.000 1.113 53 F CA -0.996 56.745 58.000 -0.432 0.000 0.996 53 F CB 1.951 40.275 39.000 -1.126 0.000 1.286 53 F HN -0.124 nan 8.300 nan 0.000 0.441 54 V N 6.201 126.103 119.914 -0.020 0.000 2.540 54 V HA 0.543 4.664 4.120 0.001 0.000 0.302 54 V C -0.435 175.813 176.094 0.257 0.000 1.035 54 V CA -0.648 61.712 62.300 0.101 0.000 0.873 54 V CB 1.924 33.710 31.823 -0.061 0.000 0.992 54 V HN 0.549 nan 8.190 nan 0.000 0.428 55 I N 3.741 124.489 120.570 0.296 0.000 2.382 55 I HA 0.553 4.724 4.170 0.001 0.000 0.286 55 I C 0.080 176.301 176.117 0.172 0.000 1.002 55 I CA 0.125 61.581 61.300 0.260 0.000 1.135 55 I CB 1.798 39.966 38.000 0.280 0.000 1.288 55 I HN 0.665 nan 8.210 nan 0.000 0.448 59 N N 2.757 121.646 118.700 0.315 0.000 2.469 59 N HA 0.434 5.174 4.740 0.001 0.000 0.239 59 N C -0.681 174.911 175.510 0.137 0.000 1.053 59 N CA 0.355 53.533 53.050 0.213 0.000 0.937 59 N CB -0.037 38.615 38.487 0.275 0.000 1.163 59 N HN -0.031 nan 8.380 nan 0.000 0.509 60 M N 2.884 122.514 119.600 0.051 0.000 2.569 60 M HA 0.463 4.944 4.480 0.001 0.000 0.279 60 M C -2.499 173.803 176.300 0.003 0.000 1.253 60 M CA -1.735 53.591 55.300 0.043 0.000 0.867 60 M CB 2.505 35.120 32.600 0.024 0.000 1.727 60 M HN 0.322 nan 8.290 nan 0.000 0.467 61 P HA 0.337 nan 4.420 nan 0.000 0.276 61 P C -0.542 176.740 177.300 -0.030 0.000 1.261 61 P CA 0.037 63.127 63.100 -0.018 0.000 0.800 61 P CB 0.681 32.366 31.700 -0.025 0.000 1.066 62 N N -1.869 116.812 118.700 -0.031 0.000 2.568 62 N HA -0.237 4.503 4.740 0.001 0.000 0.218 62 N C 0.334 175.817 175.510 -0.045 0.000 0.244 62 N CA 2.022 55.051 53.050 -0.035 0.000 4.081 62 N CB -1.203 37.264 38.487 -0.032 0.000 0.872 62 N HN 0.626 nan 8.380 nan 0.000 0.235 63 M N 1.966 121.533 119.600 -0.055 0.000 2.206 63 M HA 0.219 4.699 4.480 0.001 0.000 0.272 63 M C -1.549 174.692 176.300 -0.097 0.000 1.012 63 M CA -0.607 54.648 55.300 -0.075 0.000 0.986 63 M CB 1.477 34.035 32.600 -0.071 0.000 1.740 63 M HN 0.235 nan 8.290 nan 0.000 0.472 64 D N 3.241 123.556 120.400 -0.141 0.000 2.414 64 D HA 0.366 5.007 4.640 0.001 0.000 0.251 64 D C 1.180 177.324 176.300 -0.258 0.000 1.252 64 D CA 0.030 53.908 54.000 -0.204 0.000 0.999 64 D CB 0.400 41.026 40.800 -0.289 0.000 1.093 64 D HN 0.651 nan 8.370 nan 0.000 0.515 65 G N -0.745 107.860 108.800 -0.325 0.000 2.418 65 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 65 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 65 G C 1.284 175.967 174.900 -0.361 0.000 1.158 65 G CA 0.923 45.862 45.100 -0.269 0.000 0.771 65 G HN 0.426 nan 8.290 nan 0.000 0.545 66 L N 0.660 121.480 121.223 -0.671 0.000 2.056 66 L HA 0.070 4.410 4.340 0.001 0.000 0.207 66 L C 2.579 179.277 176.870 -0.286 0.000 1.078 66 L CA 2.525 57.043 54.840 -0.537 0.000 0.749 66 L CB -0.574 41.019 42.059 -0.777 0.000 0.901 66 L HN 0.440 nan 8.230 nan 0.000 0.433 67 E N -0.936 119.104 120.200 -0.267 0.000 2.106 67 E HA -0.242 4.108 4.350 0.001 0.000 0.192 67 E C 2.178 178.699 176.600 -0.132 0.000 0.984 67 E CA 1.178 57.479 56.400 -0.165 0.000 0.806 67 E CB -0.195 29.419 29.700 -0.144 0.000 0.750 67 E HN 0.451 nan 8.360 nan 0.000 0.458 68 L N 0.871 122.010 121.223 -0.141 0.000 2.017 68 L HA -0.130 4.211 4.340 0.001 0.000 0.208 68 L C 2.261 179.072 176.870 -0.098 0.000 1.073 68 L CA 1.564 56.339 54.840 -0.107 0.000 0.745 68 L CB -0.773 41.225 42.059 -0.101 0.000 0.894 68 L HN 0.331 nan 8.230 nan 0.000 0.432 69 L N -0.141 121.018 121.223 -0.107 0.000 2.012 69 L HA -0.229 4.112 4.340 0.001 0.000 0.210 69 L C 2.444 179.269 176.870 -0.075 0.000 1.073 69 L CA 1.957 56.746 54.840 -0.085 0.000 0.748 69 L CB -0.789 41.226 42.059 -0.072 0.000 0.891 69 L HN 0.280 nan 8.230 nan 0.000 0.431 70 K N -1.217 119.134 120.400 -0.080 0.000 2.097 70 K HA -0.115 4.205 4.320 0.001 0.000 0.206 70 K C 1.847 178.412 176.600 -0.058 0.000 1.049 70 K CA 1.809 58.058 56.287 -0.063 0.000 0.933 70 K CB -0.335 32.126 32.500 -0.066 0.000 0.717 70 K HN 0.442 nan 8.250 nan 0.000 0.442 71 T N 1.485 116.000 114.554 -0.065 0.000 2.812 71 T HA -0.040 4.311 4.350 0.001 0.000 0.264 71 T C 1.908 176.575 174.700 -0.054 0.000 1.042 71 T CA 0.900 62.966 62.100 -0.056 0.000 1.140 71 T CB -0.120 68.712 68.868 -0.060 0.000 0.870 71 T HN 0.111 nan 8.240 nan 0.000 0.445 72 I N 0.696 121.228 120.570 -0.063 0.000 2.179 72 I HA -0.157 4.014 4.170 0.001 0.000 0.242 72 I C 2.785 178.869 176.117 -0.055 0.000 1.088 72 I CA 1.104 62.366 61.300 -0.063 0.000 1.357 72 I CB -0.234 37.718 38.000 -0.079 0.000 1.051 72 I HN 0.028 nan 8.210 nan 0.000 0.409 73 R N 0.738 121.205 120.500 -0.055 0.000 2.152 73 R HA -0.041 4.299 4.340 0.001 0.000 0.232 73 R C 2.024 178.302 176.300 -0.036 0.000 1.117 73 R CA 1.328 57.400 56.100 -0.046 0.000 0.981 73 R CB -0.543 29.731 30.300 -0.043 0.000 0.870 73 R HN 0.375 nan 8.270 nan 0.000 0.451 74 A N 0.673 123.472 122.820 -0.036 0.000 2.218 74 A HA -0.025 4.295 4.320 0.001 0.000 0.209 74 A C 0.597 178.165 177.584 -0.026 0.000 1.168 74 A CA -0.154 51.865 52.037 -0.029 0.000 0.804 74 A CB 0.034 19.017 19.000 -0.029 0.000 0.834 74 A HN 0.073 nan 8.150 nan 0.000 0.482 75 D N -0.095 120.287 120.400 -0.029 0.000 2.312 75 D HA 0.297 4.938 4.640 0.001 0.000 0.252 75 D C 1.312 177.600 176.300 -0.020 0.000 1.150 75 D CA 0.524 54.510 54.000 -0.024 0.000 0.870 75 D CB 1.530 42.314 40.800 -0.027 0.000 1.153 75 D HN 0.058 nan 8.370 nan 0.000 0.457 76 G N 2.935 111.726 108.800 -0.015 0.000 2.448 76 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 76 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 76 G C 1.232 176.126 174.900 -0.010 0.000 1.127 76 G CA 0.897 45.990 45.100 -0.012 0.000 0.766 76 G HN 0.583 nan 8.290 nan 0.000 0.552 77 A N 0.489 123.304 122.820 -0.008 0.000 2.081 77 A HA 0.369 4.689 4.320 0.001 0.000 0.214 77 A C 2.019 179.600 177.584 -0.005 0.000 1.158 77 A CA 1.234 53.269 52.037 -0.003 0.000 0.724 77 A CB -0.181 18.820 19.000 0.002 0.000 0.826 77 A HN 0.574 nan 8.150 nan 0.000 0.463 78 M N -1.688 117.904 119.600 -0.013 0.000 2.625 78 M HA 0.242 4.722 4.480 0.001 0.000 0.396 78 M C 1.017 177.295 176.300 -0.036 0.000 1.174 78 M CA 0.579 55.867 55.300 -0.021 0.000 0.898 78 M CB 0.211 32.799 32.600 -0.020 0.000 1.450 78 M HN 0.155 nan 8.290 nan 0.000 0.522 79 S N 1.050 116.731 115.700 -0.031 0.000 2.419 79 S HA -0.058 4.412 4.470 0.001 0.000 0.235 79 S C 1.528 176.100 174.600 -0.046 0.000 1.019 79 S CA 1.263 59.441 58.200 -0.037 0.000 0.982 79 S CB -0.345 62.839 63.200 -0.027 0.000 0.789 79 S HN 0.690 nan 8.310 nan 0.000 0.490 80 A N 0.142 122.935 122.820 -0.046 0.000 2.465 80 A HA 0.575 4.895 4.320 0.001 0.000 0.255 80 A C 0.414 177.946 177.584 -0.086 0.000 1.274 80 A CA -0.582 51.422 52.037 -0.055 0.000 0.920 80 A CB -0.225 18.755 19.000 -0.033 0.000 1.033 80 A HN 0.470 nan 8.150 nan 0.000 0.516 81 L N 1.621 122.786 121.223 -0.097 0.000 2.540 81 L HA 0.248 4.589 4.340 0.001 0.000 0.276 81 L C -2.492 174.223 176.870 -0.258 0.000 1.212 81 L CA -1.345 53.408 54.840 -0.144 0.000 0.893 81 L CB 0.122 42.111 42.059 -0.116 0.000 1.138 81 L HN 0.003 nan 8.230 nan 0.000 0.491 82 P HA 0.147 nan 4.420 nan 0.000 0.268 82 P C -1.344 175.470 177.300 -0.810 0.000 1.204 82 P CA -0.003 62.661 63.100 -0.725 0.000 0.768 82 P CB 0.816 31.778 31.700 -1.229 0.000 0.842 83 V N 4.759 124.359 119.914 -0.522 0.000 2.524 83 V HA 0.272 4.392 4.120 0.001 0.000 0.297 83 V C -0.460 175.553 176.094 -0.134 0.000 1.035 83 V CA -0.629 61.498 62.300 -0.288 0.000 0.867 83 V CB 1.761 33.495 31.823 -0.149 0.000 1.004 83 V HN 0.330 nan 8.190 nan 0.000 0.426 84 L N 6.550 127.788 121.223 0.026 0.000 2.265 84 L HA 0.660 5.000 4.340 0.001 0.000 0.289 84 L C -0.247 176.684 176.870 0.101 0.000 1.033 84 L CA -0.045 54.861 54.840 0.110 0.000 0.814 84 L CB 1.300 43.499 42.059 0.234 0.000 1.203 84 L HN 0.513 nan 8.230 nan 0.000 0.423 85 M N 5.677 125.347 119.600 0.116 0.000 2.144 85 M HA 0.358 4.838 4.480 0.001 0.000 0.356 85 M C -0.630 175.764 176.300 0.157 0.000 1.217 85 M CA -0.394 55.009 55.300 0.172 0.000 1.087 85 M CB 1.260 34.013 32.600 0.255 0.000 1.609 85 M HN 0.262 nan 8.290 nan 0.000 0.467 86 V N 5.963 125.975 119.914 0.164 0.000 2.370 86 V HA 0.543 4.663 4.120 0.001 0.000 0.279 86 V C 0.152 176.358 176.094 0.187 0.000 1.029 86 V CA -0.670 61.718 62.300 0.146 0.000 0.870 86 V CB 1.187 33.129 31.823 0.197 0.000 0.984 86 V HN 0.824 nan 8.190 nan 0.000 0.451 87 I N 2.012 122.663 120.570 0.136 0.000 2.740 87 I HA 0.830 5.001 4.170 0.001 0.000 0.303 87 I C 0.871 177.014 176.117 0.044 0.000 1.044 87 I CA -0.861 60.469 61.300 0.050 0.000 1.064 87 I CB 2.362 40.281 38.000 -0.136 0.000 1.249 87 I HN 0.486 nan 8.210 nan 0.000 0.433 88 A N 3.043 125.866 122.820 0.005 0.000 2.081 88 A HA 0.259 4.579 4.320 0.001 0.000 0.214 88 A C 0.672 178.243 177.584 -0.021 0.000 1.158 88 A CA 0.705 52.744 52.037 0.004 0.000 0.724 88 A CB -0.158 18.842 19.000 -0.000 0.000 0.826 88 A HN 0.870 nan 8.150 nan 0.000 0.463 89 E N -1.666 118.494 120.200 -0.066 0.000 2.366 89 E HA 0.505 4.856 4.350 0.001 0.000 0.278 89 E C -1.160 175.372 176.600 -0.114 0.000 0.923 89 E CA -0.548 55.809 56.400 -0.071 0.000 0.761 89 E CB 1.829 31.485 29.700 -0.074 0.000 1.231 89 E HN 0.129 nan 8.360 nan 0.000 0.443 90 A N 2.808 125.581 122.820 -0.078 0.000 3.048 90 A HA 0.080 4.400 4.320 0.001 0.000 0.264 90 A C -0.079 177.413 177.584 -0.153 0.000 1.796 90 A CA 0.015 51.989 52.037 -0.104 0.000 1.445 90 A CB -0.668 18.319 19.000 -0.022 0.000 1.074 90 A HN 0.309 nan 8.150 nan 0.000 0.621 91 K N 1.034 121.300 120.400 -0.224 0.000 2.310 91 K HA 0.087 4.408 4.320 0.001 0.000 0.290 91 K C 0.838 177.290 176.600 -0.247 0.000 1.077 91 K CA -0.395 55.765 56.287 -0.212 0.000 0.922 91 K CB 1.244 33.603 32.500 -0.235 0.000 1.057 91 K HN 0.374 nan 8.250 nan 0.000 0.479 92 K N 3.221 123.517 120.400 -0.173 0.000 2.074 92 K HA -0.225 4.095 4.320 0.001 0.000 0.209 92 K C 0.874 177.372 176.600 -0.170 0.000 1.048 92 K CA 1.885 58.074 56.287 -0.164 0.000 0.926 92 K CB 0.145 32.585 32.500 -0.099 0.000 0.713 92 K HN 0.501 nan 8.250 nan 0.000 0.444 93 E N 0.179 120.293 120.200 -0.143 0.000 2.118 93 E HA -0.144 4.207 4.350 0.001 0.000 0.195 93 E C 1.674 178.189 176.600 -0.142 0.000 0.992 93 E CA 1.458 57.794 56.400 -0.106 0.000 0.804 93 E CB -0.268 29.392 29.700 -0.067 0.000 0.741 93 E HN 0.353 nan 8.360 nan 0.000 0.458 94 N N 0.234 118.760 118.700 -0.291 0.000 2.207 94 N HA -0.007 4.734 4.740 0.001 0.000 0.182 94 N C 1.834 177.050 175.510 -0.490 0.000 1.020 94 N CA 0.734 53.463 53.050 -0.536 0.000 0.858 94 N CB -0.107 37.717 38.487 -1.105 0.000 0.991 94 N HN 0.184 nan 8.380 nan 0.000 0.427 95 I N 0.982 121.261 120.570 -0.485 0.000 2.226 95 I HA -0.210 3.960 4.170 0.001 0.000 0.245 95 I C 1.799 177.779 176.117 -0.229 0.000 1.100 95 I CA 0.785 61.786 61.300 -0.498 0.000 1.374 95 I CB -0.104 37.506 38.000 -0.650 0.000 1.057 95 I HN 0.051 nan 8.210 nan 0.000 0.413 96 I N 0.855 121.333 120.570 -0.153 0.000 2.252 96 I HA -0.214 3.956 4.170 0.001 0.000 0.245 96 I C 2.843 178.955 176.117 -0.008 0.000 1.102 96 I CA 1.515 62.778 61.300 -0.062 0.000 1.385 96 I CB -1.480 36.491 38.000 -0.049 0.000 1.064 96 I HN 0.170 nan 8.210 nan 0.000 0.414 97 A N 1.022 123.854 122.820 0.020 0.000 1.902 97 A HA -0.143 4.177 4.320 0.001 0.000 0.217 97 A C 2.579 180.247 177.584 0.141 0.000 1.181 97 A CA 2.058 54.158 52.037 0.105 0.000 0.623 97 A CB -0.755 18.373 19.000 0.214 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.241 122.691 122.820 0.186 0.000 1.902 98 A HA 0.180 4.500 4.320 0.001 0.000 0.217 98 A C 2.505 180.145 177.584 0.093 0.000 1.181 98 A CA 2.062 54.221 52.037 0.203 0.000 0.623 98 A CB -0.991 18.163 19.000 0.255 0.000 0.818 98 A HN 1.047 nan 8.150 nan 0.000 0.443 99 A N -0.655 122.197 122.820 0.053 0.000 1.902 99 A HA -0.207 4.113 4.320 0.001 0.000 0.217 99 A C 2.116 179.718 177.584 0.029 0.000 1.181 99 A CA 1.613 53.675 52.037 0.041 0.000 0.623 99 A CB -0.586 18.433 19.000 0.031 0.000 0.818 99 A HN 0.645 nan 8.150 nan 0.000 0.443 100 Q N -0.812 119.004 119.800 0.027 0.000 2.170 100 Q HA -0.053 4.287 4.340 0.001 0.000 0.203 100 Q C 2.120 178.129 176.000 0.016 0.000 0.976 100 Q CA 1.185 56.999 55.803 0.019 0.000 0.858 100 Q CB -0.312 28.437 28.738 0.018 0.000 0.907 100 Q HN 0.674 nan 8.270 nan 0.000 0.433 101 A N -0.062 122.772 122.820 0.024 0.000 2.235 101 A HA 0.259 4.579 4.320 0.001 0.000 0.208 101 A C 1.397 178.980 177.584 -0.003 0.000 1.172 101 A CA 0.877 52.919 52.037 0.008 0.000 0.786 101 A CB -0.118 18.886 19.000 0.008 0.000 0.804 101 A HN 0.458 nan 8.150 nan 0.000 0.479 102 G N -2.109 106.694 108.800 0.004 0.000 2.138 102 G HA2 0.175 4.136 3.960 0.001 0.000 0.193 102 G HA3 0.175 4.136 3.960 0.001 0.000 0.193 102 G C 0.357 175.247 174.900 -0.016 0.000 0.998 102 G CA 0.074 45.168 45.100 -0.010 0.000 0.668 102 G HN 1.514 nan 8.290 nan 0.000 0.516 103 A N 0.279 123.105 122.820 0.011 0.000 2.531 103 A HA 0.630 4.951 4.320 0.001 0.000 0.236 103 A C 1.615 179.195 177.584 -0.006 0.000 1.062 103 A CA 1.268 53.314 52.037 0.014 0.000 0.760 103 A CB 0.344 19.392 19.000 0.081 0.000 0.995 103 A HN 1.043 nan 8.150 nan 0.000 0.501 104 S N 0.745 116.415 115.700 -0.050 0.000 2.461 104 S HA 0.346 4.816 4.470 0.001 0.000 0.228 104 S C 0.952 175.539 174.600 -0.022 0.000 1.005 104 S CA 0.839 58.997 58.200 -0.070 0.000 0.942 104 S CB -0.111 62.985 63.200 -0.173 0.000 0.776 104 S HN 1.589 nan 8.310 nan 0.000 0.514 105 G N -0.046 108.765 108.800 0.017 0.000 2.349 105 G HA2 0.506 4.466 3.960 0.001 0.000 0.294 105 G HA3 0.506 4.466 3.960 0.001 0.000 0.294 105 G C -1.962 173.004 174.900 0.110 0.000 1.380 105 G CA -0.811 44.309 45.100 0.034 0.000 0.811 105 G HN 0.273 nan 8.290 nan 0.000 0.519 106 Y N -1.944 118.328 120.300 -0.048 0.000 2.588 106 Y HA 0.861 5.411 4.550 0.000 0.000 0.343 106 Y C -1.367 174.465 175.900 -0.113 0.000 1.065 106 Y CA -1.671 56.392 58.100 -0.061 0.000 1.038 106 Y CB 2.009 40.443 38.460 -0.043 0.000 1.297 106 Y HN 0.992 nan 8.280 nan 0.000 0.467 107 V N 2.606 122.478 119.914 -0.071 0.000 2.888 107 V HA 0.655 4.776 4.120 0.001 0.000 0.309 107 V C -1.581 174.534 176.094 0.035 0.000 1.114 107 V CA -0.843 61.322 62.300 -0.226 0.000 0.940 107 V CB 2.282 33.761 31.823 -0.574 0.000 1.021 107 V HN 0.840 nan 8.190 nan 0.000 0.426 108 V N 6.900 126.861 119.914 0.078 0.000 2.383 108 V HA 0.404 4.525 4.120 0.001 0.000 0.275 108 V C 0.250 176.461 176.094 0.195 0.000 1.036 108 V CA -0.655 61.730 62.300 0.141 0.000 0.889 108 V CB 1.324 33.221 31.823 0.123 0.000 0.985 108 V HN 0.964 nan 8.190 nan 0.000 0.459 109 K N 6.803 127.337 120.400 0.224 0.000 2.154 109 K HA 0.561 4.882 4.320 0.001 0.000 0.264 109 K C -2.454 174.209 176.600 0.106 0.000 1.008 109 K CA -1.313 55.131 56.287 0.262 0.000 0.937 109 K CB 0.515 33.146 32.500 0.217 0.000 1.002 109 K HN 0.427 nan 8.250 nan 0.000 0.469 110 P HA 0.150 nan 4.420 nan 0.000 0.278 110 P C -1.152 176.198 177.300 0.084 0.000 1.238 110 P CA -0.406 62.692 63.100 -0.004 0.000 0.794 110 P CB 0.299 31.956 31.700 -0.072 0.000 0.955 111 F N -1.377 118.565 119.950 -0.013 0.000 2.577 111 F HA 0.679 5.207 4.527 0.001 0.000 0.318 111 F C 0.391 176.180 175.800 -0.019 0.000 1.065 111 F CA -1.061 56.929 58.000 -0.017 0.000 0.929 111 F CB 0.846 39.835 39.000 -0.019 0.000 1.237 111 F HN 0.325 nan 8.300 nan 0.000 0.468 112 T N -1.147 113.505 114.554 0.163 0.000 2.847 112 T HA 0.566 4.916 4.350 0.001 0.000 0.279 112 T C 1.059 175.832 174.700 0.122 0.000 0.984 112 T CA -0.216 61.923 62.100 0.065 0.000 0.988 112 T CB 1.431 70.329 68.868 0.050 0.000 1.040 112 T HN 1.006 nan 8.240 nan 0.000 0.528 113 A N 0.713 123.565 122.820 0.054 0.000 1.933 113 A HA 0.222 4.542 4.320 0.001 0.000 0.218 113 A C 2.599 180.230 177.584 0.078 0.000 1.175 113 A CA 1.646 53.724 52.037 0.069 0.000 0.628 113 A CB -1.508 17.510 19.000 0.031 0.000 0.814 113 A HN 1.215 nan 8.150 nan 0.000 0.444 114 A N -1.085 121.770 122.820 0.058 0.000 1.930 114 A HA -0.059 4.262 4.320 0.001 0.000 0.217 114 A C 2.284 179.897 177.584 0.048 0.000 1.175 114 A CA 2.201 54.266 52.037 0.047 0.000 0.627 114 A CB -1.110 17.909 19.000 0.031 0.000 0.815 114 A HN 0.413 nan 8.150 nan 0.000 0.443 115 T N 0.053 114.647 114.554 0.066 0.000 2.737 115 T HA -0.114 4.237 4.350 0.001 0.000 0.265 115 T C 1.846 176.554 174.700 0.014 0.000 1.038 115 T CA 1.474 63.597 62.100 0.039 0.000 1.144 115 T CB -0.357 68.555 68.868 0.073 0.000 0.866 115 T HN 0.321 nan 8.240 nan 0.000 0.434 116 L N 1.552 122.828 121.223 0.087 0.000 2.012 116 L HA -0.063 4.277 4.340 0.001 0.000 0.210 116 L C 2.441 179.308 176.870 -0.005 0.000 1.073 116 L CA 2.039 56.894 54.840 0.025 0.000 0.748 116 L CB -0.746 41.406 42.059 0.155 0.000 0.891 116 L HN 0.318 nan 8.230 nan 0.000 0.431 117 E N -0.610 119.619 120.200 0.048 0.000 2.058 117 E HA -0.323 4.027 4.350 0.001 0.000 0.194 117 E C 2.154 178.787 176.600 0.054 0.000 0.997 117 E CA 1.640 58.086 56.400 0.076 0.000 0.801 117 E CB -0.300 29.451 29.700 0.086 0.000 0.746 117 E HN 0.694 nan 8.360 nan 0.000 0.450 118 E N 0.073 120.289 120.200 0.026 0.000 2.085 118 E HA -0.234 4.116 4.350 0.001 0.000 0.194 118 E C 1.945 178.537 176.600 -0.014 0.000 0.994 118 E CA 1.174 57.581 56.400 0.012 0.000 0.801 118 E CB 0.124 29.821 29.700 -0.006 0.000 0.743 118 E HN 0.094 nan 8.360 nan 0.000 0.453 119 K N 0.489 120.856 120.400 -0.055 0.000 2.025 119 K HA -0.114 4.206 4.320 0.001 0.000 0.207 119 K C 2.381 178.930 176.600 -0.086 0.000 1.049 119 K CA 0.851 57.086 56.287 -0.088 0.000 0.933 119 K CB -0.484 31.932 32.500 -0.141 0.000 0.714 119 K HN 0.289 nan 8.250 nan 0.000 0.438 120 L N 1.446 122.601 121.223 -0.113 0.000 2.012 120 L HA -0.238 4.102 4.340 0.001 0.000 0.210 120 L C 2.113 178.959 176.870 -0.039 0.000 1.073 120 L CA 1.219 55.930 54.840 -0.214 0.000 0.748 120 L CB -0.677 41.301 42.059 -0.135 0.000 0.891 120 L HN 0.187 nan 8.230 nan 0.000 0.431 121 N N 0.746 119.517 118.700 0.119 0.000 2.120 121 N HA -0.200 4.541 4.740 0.001 0.000 0.188 121 N C 1.753 177.345 175.510 0.137 0.000 1.024 121 N CA 1.685 54.855 53.050 0.200 0.000 0.852 121 N CB -0.266 38.309 38.487 0.146 0.000 1.003 121 N HN 0.494 nan 8.380 nan 0.000 0.424 122 K N 0.700 121.134 120.400 0.057 0.000 2.097 122 K HA -0.006 4.314 4.320 0.001 0.000 0.205 122 K C 1.986 178.606 176.600 0.034 0.000 1.050 122 K CA 0.989 57.300 56.287 0.039 0.000 0.938 122 K CB -0.323 32.180 32.500 0.005 0.000 0.718 122 K HN 0.100 nan 8.250 nan 0.000 0.442 123 I N 0.442 121.004 120.570 -0.014 0.000 2.202 123 I HA -0.205 3.965 4.170 0.001 0.000 0.242 123 I C 1.997 178.130 176.117 0.028 0.000 1.091 123 I CA 1.150 62.421 61.300 -0.049 0.000 1.368 123 I CB -0.261 37.664 38.000 -0.124 0.000 1.058 123 I HN 0.025 nan 8.210 nan 0.000 0.410 124 F N 1.046 121.080 119.950 0.140 0.000 2.186 124 F HA -0.188 4.340 4.527 0.000 0.000 0.299 124 F C 2.539 178.387 175.800 0.079 0.000 1.090 124 F CA 1.414 59.487 58.000 0.123 0.000 1.307 124 F CB -0.847 38.242 39.000 0.148 0.000 1.019 124 F HN 0.112 nan 8.300 nan 0.000 0.489 125 E N 0.772 121.126 120.200 0.257 0.000 2.038 125 E HA -0.252 4.098 4.350 0.001 0.000 0.195 125 E C 2.072 178.737 176.600 0.110 0.000 1.000 125 E CA 1.774 58.266 56.400 0.153 0.000 0.803 125 E CB -0.083 29.684 29.700 0.113 0.000 0.750 125 E HN 0.296 nan 8.360 nan 0.000 0.448 126 K N -0.158 120.295 120.400 0.087 0.000 2.211 126 K HA -0.119 4.201 4.320 0.001 0.000 0.204 126 K C 1.907 178.544 176.600 0.063 0.000 1.047 126 K CA 0.977 57.298 56.287 0.058 0.000 0.935 126 K CB -0.027 32.494 32.500 0.034 0.000 0.728 126 K HN 0.264 nan 8.250 nan 0.000 0.452 127 L N -0.538 120.742 121.223 0.096 0.000 2.567 127 L HA 0.136 4.477 4.340 0.001 0.000 0.225 127 L C 0.808 177.734 176.870 0.093 0.000 1.119 127 L CA 0.074 54.970 54.840 0.093 0.000 0.871 127 L CB 0.181 42.316 42.059 0.128 0.000 1.036 127 L HN 0.350 nan 8.230 nan 0.000 0.459 128 G N 0.892 109.751 108.800 0.098 0.000 2.256 128 G HA2 -0.278 3.683 3.960 0.001 0.000 0.272 128 G HA3 -0.278 3.683 3.960 0.001 0.000 0.272 128 G C -0.094 174.849 174.900 0.072 0.000 1.076 128 G CA 0.344 45.489 45.100 0.074 0.000 0.882 128 G HN 0.261 nan 8.290 nan 0.000 0.497 129 M N 0.000 119.662 119.600 0.103 0.000 2.572 129 M HA 0.000 4.480 4.480 0.001 0.000 0.227 129 M CA 0.000 55.326 55.300 0.043 0.000 0.988 129 M CB 0.000 32.642 32.600 0.070 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411