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 1o28_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMKIDILD KGFVELVDVM GNDLSAVRAA RVSFDMGLKD EERDRHLIEY DATA SEQUENCE LMKHGHETPF EHIVFTFHVK APIFVARQWF RHRIASYNEL SGRYSKLSYE DATA SEQUENCE FYIPSPERLE GYKTTIPPER VTEKISEIVD KAYRTYLELI ESGVPREVAR DATA SEQUENCE IVLPLNLYTR FFWTVNARSL MNFLNLRADS HAQWEIQQYA LAIARIFKEK DATA SEQUENCE CPWTFEAFLK YAYKGDIL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.033 175.328 -0.492 0.000 0.993 -2 H CA 0.000 55.749 56.048 -0.498 0.000 1.023 -2 H CB 0.000 nan 29.762 nan 0.000 1.292 -1 H N -1.883 117.179 119.070 -0.013 0.000 2.348 -1 H HA 0.382 4.938 4.556 0.000 0.000 0.233 -1 H C 0.504 175.882 175.328 0.082 0.000 0.889 -1 H CA 0.734 56.792 56.048 0.018 0.000 1.034 -1 H CB 0.854 30.632 29.762 0.027 0.000 1.393 -1 H HN 0.681 nan 8.280 nan 0.000 0.422 0 H N 0.399 119.597 119.070 0.214 0.000 3.086 0 H HA 0.614 5.170 4.556 0.000 0.000 0.353 0 H C -1.667 173.712 175.328 0.085 0.000 1.134 0 H CA -0.650 55.461 56.048 0.105 0.000 1.248 0 H CB 1.589 31.387 29.762 0.059 0.000 1.878 0 H HN 0.221 nan 8.280 nan 0.000 0.527 1 M N 3.300 122.650 119.600 -0.416 0.000 2.490 1 M HA 0.268 4.748 4.480 0.000 0.000 0.286 1 M C -1.569 174.577 176.300 -0.256 0.000 1.185 1 M CA -0.587 54.644 55.300 -0.116 0.000 0.912 1 M CB 3.597 36.196 32.600 -0.001 0.000 1.744 1 M HN 0.500 nan 8.290 nan 0.000 0.494 2 K N 2.703 123.082 120.400 -0.035 0.000 2.550 2 K HA 0.738 5.058 4.320 0.000 0.000 0.252 2 K C -2.236 174.372 176.600 0.013 0.000 0.943 2 K CA -0.416 55.855 56.287 -0.025 0.000 0.806 2 K CB 1.983 34.468 32.500 -0.025 0.000 1.289 2 K HN 0.718 nan 8.250 nan 0.000 0.435 3 I N 2.617 123.208 120.570 0.034 0.000 2.545 3 I HA 0.262 4.432 4.170 0.000 0.000 0.292 3 I C -0.961 175.180 176.117 0.040 0.000 1.040 3 I CA -0.980 60.333 61.300 0.022 0.000 1.068 3 I CB 2.227 40.230 38.000 0.005 0.000 1.251 3 I HN 0.604 nan 8.210 nan 0.000 0.424 4 D N 6.335 126.746 120.400 0.017 0.000 2.225 4 D HA 0.500 5.140 4.640 0.000 0.000 0.248 4 D C -0.589 175.679 176.300 -0.053 0.000 1.096 4 D CA -0.120 53.900 54.000 0.033 0.000 0.863 4 D CB 1.431 42.251 40.800 0.033 0.000 1.156 4 D HN 0.140 nan 8.370 nan 0.000 0.450 5 I N 3.323 123.823 120.570 -0.117 0.000 2.569 5 I HA 0.408 4.578 4.170 0.000 0.000 0.296 5 I C 0.759 176.805 176.117 -0.118 0.000 1.028 5 I CA -0.746 60.373 61.300 -0.303 0.000 1.082 5 I CB 0.953 38.392 38.000 -0.934 0.000 1.264 5 I HN 0.568 nan 8.210 nan 0.000 0.429 6 L N 2.824 124.016 121.223 -0.051 0.000 7.540 6 L HA -0.338 4.002 4.340 0.000 0.000 0.063 6 L C 1.244 178.271 176.870 0.262 0.000 1.331 6 L CA 1.303 56.258 54.840 0.193 0.000 1.527 6 L CB -0.874 41.301 42.059 0.192 0.000 2.835 6 L HN 0.802 nan 8.230 nan 0.000 1.154 7 D N -0.535 120.110 120.400 0.408 0.000 2.213 7 D HA -0.043 4.597 4.640 0.000 0.000 0.205 7 D C 1.168 177.570 176.300 0.171 0.000 0.961 7 D CA 1.759 55.931 54.000 0.286 0.000 0.853 7 D CB 0.033 41.017 40.800 0.307 0.000 0.967 7 D HN 0.673 nan 8.370 nan 0.000 0.496 8 K N -0.223 120.256 120.400 0.132 0.000 2.520 8 K HA 0.346 4.666 4.320 0.000 0.000 0.206 8 K C 0.754 177.124 176.600 -0.384 0.000 1.122 8 K CA -0.149 56.023 56.287 -0.190 0.000 1.045 8 K CB 2.129 34.391 32.500 -0.397 0.000 0.932 8 K HN 0.079 nan 8.250 nan 0.000 0.571 9 G N 1.137 109.871 108.800 -0.110 0.000 2.531 9 G HA2 0.678 4.638 3.960 0.000 0.000 0.313 9 G HA3 0.678 4.638 3.960 0.000 0.000 0.313 9 G C -0.563 174.363 174.900 0.044 0.000 1.238 9 G CA -0.535 44.536 45.100 -0.048 0.000 0.994 9 G HN 0.180 nan 8.290 nan 0.000 0.493 10 F N -3.279 116.662 119.950 -0.015 0.000 2.799 10 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 10 F C -1.588 174.185 175.800 -0.046 0.000 1.155 10 F CA -1.401 56.550 58.000 -0.082 0.000 0.916 10 F CB 1.466 40.395 39.000 -0.118 0.000 1.294 10 F HN 0.450 nan 8.300 nan 0.000 0.447 11 V N 1.458 121.547 119.914 0.290 0.000 2.483 11 V HA 0.486 4.606 4.120 0.000 0.000 0.297 11 V C -1.063 175.183 176.094 0.253 0.000 1.027 11 V CA -0.432 61.994 62.300 0.209 0.000 0.855 11 V CB 1.550 33.459 31.823 0.143 0.000 0.995 11 V HN 0.848 nan 8.190 nan 0.000 0.424 12 E N 4.305 124.662 120.200 0.261 0.000 2.199 12 E HA 0.504 4.854 4.350 0.000 0.000 0.265 12 E C -1.384 175.290 176.600 0.125 0.000 0.882 12 E CA -0.934 55.532 56.400 0.110 0.000 0.759 12 E CB 2.017 31.739 29.700 0.037 0.000 1.148 12 E HN 0.575 nan 8.360 nan 0.000 0.412 13 L N 5.828 127.042 121.223 -0.015 0.000 2.361 13 L HA 0.141 4.481 4.340 0.000 0.000 0.278 13 L C -0.055 176.722 176.870 -0.155 0.000 1.113 13 L CA 0.391 55.159 54.840 -0.119 0.000 0.849 13 L CB 1.275 43.267 42.059 -0.111 0.000 1.155 13 L HN 0.647 nan 8.230 nan 0.000 0.452 14 V N 3.235 123.092 119.914 -0.095 0.000 2.575 14 V HA 0.249 4.369 4.120 0.000 0.000 0.242 14 V C 0.466 176.556 176.094 -0.007 0.000 1.045 14 V CA 0.813 63.122 62.300 0.014 0.000 1.065 14 V CB -0.261 31.644 31.823 0.136 0.000 0.717 14 V HN 0.874 nan 8.190 nan 0.000 0.467 15 D N -1.978 118.369 120.400 -0.089 0.000 2.671 15 D HA 0.539 5.179 4.640 0.000 0.000 0.273 15 D C -1.748 174.423 176.300 -0.216 0.000 1.264 15 D CA -0.007 53.927 54.000 -0.110 0.000 0.788 15 D CB 2.784 43.540 40.800 -0.075 0.000 1.324 15 D HN -0.109 nan 8.370 nan 0.000 0.424 16 V N 1.066 120.826 119.914 -0.256 0.000 3.048 16 V HA 0.531 4.651 4.120 0.000 0.000 0.303 16 V C -0.691 175.200 176.094 -0.337 0.000 1.214 16 V CA -0.800 61.249 62.300 -0.419 0.000 0.984 16 V CB 2.164 33.688 31.823 -0.497 0.000 1.054 16 V HN 0.635 nan 8.190 nan 0.000 0.430 17 M N 2.927 122.302 119.600 -0.374 0.000 2.197 17 M HA 0.711 5.191 4.480 0.000 0.000 0.301 17 M C 0.114 176.268 176.300 -0.243 0.000 0.987 17 M CA 0.721 55.874 55.300 -0.245 0.000 0.921 17 M CB 1.461 33.956 32.600 -0.174 0.000 1.569 17 M HN 1.457 nan 8.290 nan 0.000 0.431 18 G N 3.569 112.257 108.800 -0.186 0.000 2.757 18 G HA2 -0.195 3.765 3.960 0.000 0.000 0.638 18 G HA3 -0.195 3.765 3.960 0.000 0.000 0.638 18 G C -1.512 173.292 174.900 -0.161 0.000 1.344 18 G CA -0.173 44.843 45.100 -0.141 0.000 0.855 18 G HN 1.268 nan 8.290 nan 0.000 0.537 19 N N -2.161 116.480 118.700 -0.098 0.000 3.449 19 N HA 0.467 5.207 4.740 0.000 0.000 0.312 19 N C 0.482 175.982 175.510 -0.018 0.000 1.582 19 N CA 0.166 53.163 53.050 -0.089 0.000 0.850 19 N CB 0.113 38.513 38.487 -0.145 0.000 1.822 19 N HN 0.335 nan 8.380 nan 0.000 0.577 20 D N -0.033 120.342 120.400 -0.043 0.000 2.133 20 D HA -0.110 4.530 4.640 0.000 0.000 0.195 20 D C 1.573 177.927 176.300 0.089 0.000 0.997 20 D CA 1.337 55.376 54.000 0.066 0.000 0.840 20 D CB -0.126 40.653 40.800 -0.036 0.000 0.947 20 D HN 0.421 nan 8.370 nan 0.000 0.452 21 L N 0.808 122.028 121.223 -0.005 0.000 2.275 21 L HA -0.109 4.231 4.340 0.000 0.000 0.215 21 L C 2.469 179.346 176.870 0.011 0.000 1.119 21 L CA 0.451 55.309 54.840 0.030 0.000 0.790 21 L CB -0.297 41.754 42.059 -0.012 0.000 0.919 21 L HN -0.080 nan 8.230 nan 0.000 0.443 22 S N 0.259 115.959 115.700 -0.001 0.000 2.382 22 S HA -0.145 4.325 4.470 0.000 0.000 0.228 22 S C 2.206 176.797 174.600 -0.015 0.000 1.027 22 S CA 1.266 59.458 58.200 -0.013 0.000 0.991 22 S CB -0.139 63.064 63.200 0.005 0.000 0.823 22 S HN 0.534 nan 8.310 nan 0.000 0.469 23 A N 0.881 123.704 122.820 0.004 0.000 1.930 23 A HA 0.068 4.388 4.320 0.000 0.000 0.215 23 A C 2.283 179.807 177.584 -0.100 0.000 1.176 23 A CA 0.892 52.866 52.037 -0.106 0.000 0.632 23 A CB -0.672 18.153 19.000 -0.291 0.000 0.819 23 A HN 0.323 nan 8.150 nan 0.000 0.445 24 V N 0.406 120.314 119.914 -0.009 0.000 2.295 24 V HA -0.303 3.817 4.120 0.000 0.000 0.246 24 V C 2.660 178.745 176.094 -0.015 0.000 1.049 24 V CA 2.348 64.658 62.300 0.018 0.000 1.024 24 V CB -0.844 31.032 31.823 0.089 0.000 0.648 24 V HN 0.544 nan 8.190 nan 0.000 0.447 25 R N 0.249 120.731 120.500 -0.029 0.000 2.073 25 R HA -0.137 4.203 4.340 0.000 0.000 0.234 25 R C 2.468 178.719 176.300 -0.082 0.000 1.134 25 R CA 1.564 57.633 56.100 -0.051 0.000 0.952 25 R CB -0.730 29.529 30.300 -0.068 0.000 0.850 25 R HN 0.528 nan 8.270 nan 0.000 0.433 26 A N 1.388 124.127 122.820 -0.136 0.000 1.908 26 A HA -0.131 4.189 4.320 0.000 0.000 0.218 26 A C 2.397 179.947 177.584 -0.058 0.000 1.181 26 A CA 1.780 53.712 52.037 -0.176 0.000 0.627 26 A CB -0.671 18.170 19.000 -0.265 0.000 0.818 26 A HN 0.419 nan 8.150 nan 0.000 0.445 27 A N -0.598 122.198 122.820 -0.039 0.000 1.930 27 A HA -0.115 4.205 4.320 0.000 0.000 0.217 27 A C 2.177 179.793 177.584 0.053 0.000 1.175 27 A CA 1.273 53.312 52.037 0.005 0.000 0.627 27 A CB -0.409 18.581 19.000 -0.018 0.000 0.815 27 A HN 0.401 nan 8.150 nan 0.000 0.443 28 R N -0.185 120.329 120.500 0.024 0.000 2.120 28 R HA -0.077 4.263 4.340 0.000 0.000 0.234 28 R C 2.003 178.357 176.300 0.091 0.000 1.123 28 R CA 1.322 57.451 56.100 0.049 0.000 0.975 28 R CB -1.167 29.138 30.300 0.009 0.000 0.866 28 R HN 0.449 nan 8.270 nan 0.000 0.446 29 V N 1.705 121.645 119.914 0.043 0.000 2.453 29 V HA -0.275 3.845 4.120 0.000 0.000 0.252 29 V C 2.582 178.706 176.094 0.050 0.000 1.068 29 V CA 2.146 64.464 62.300 0.030 0.000 1.070 29 V CB -0.895 30.923 31.823 -0.008 0.000 0.664 29 V HN 0.425 nan 8.190 nan 0.000 0.461 30 S N -0.093 115.655 115.700 0.080 0.000 2.399 30 S HA -0.153 4.317 4.470 0.000 0.000 0.231 30 S C 1.575 176.151 174.600 -0.040 0.000 1.022 30 S CA 1.495 59.712 58.200 0.028 0.000 0.983 30 S CB -0.637 62.594 63.200 0.052 0.000 0.803 30 S HN 0.500 nan 8.310 nan 0.000 0.480 31 F N 1.750 121.683 119.950 -0.029 0.000 2.692 31 F HA 0.311 4.838 4.527 -0.000 0.000 0.303 31 F C 0.819 176.605 175.800 -0.023 0.000 1.114 31 F CA -0.350 57.634 58.000 -0.026 0.000 1.361 31 F CB -0.446 38.534 39.000 -0.033 0.000 1.063 31 F HN 0.159 nan 8.300 nan 0.000 0.550 32 D N 0.138 120.599 120.400 0.102 0.000 2.945 32 D HA -0.225 4.415 4.640 0.000 0.000 0.225 32 D C 0.013 176.350 176.300 0.061 0.000 1.158 32 D CA 0.871 54.903 54.000 0.054 0.000 0.805 32 D CB -0.905 39.912 40.800 0.028 0.000 1.098 32 D HN 0.240 nan 8.370 nan 0.000 0.426 33 M N -1.390 118.257 119.600 0.078 0.000 2.826 33 M HA 0.735 5.215 4.480 0.000 0.000 0.288 33 M C 1.295 177.609 176.300 0.023 0.000 1.141 33 M CA -0.341 54.987 55.300 0.046 0.000 0.816 33 M CB 1.756 34.382 32.600 0.043 0.000 1.704 33 M HN 0.000 nan 8.290 nan 0.000 0.497 34 G N -0.001 108.805 108.800 0.009 0.000 3.214 34 G HA2 0.676 4.636 3.960 0.000 0.000 0.188 34 G HA3 0.676 4.636 3.960 0.000 0.000 0.188 34 G C -1.220 173.681 174.900 0.001 0.000 1.126 34 G CA -0.903 44.197 45.100 0.001 0.000 0.796 34 G HN 0.508 nan 8.290 nan 0.000 0.631 35 L N 0.865 122.091 121.223 0.006 0.000 2.417 35 L HA 0.362 4.702 4.340 0.000 0.000 0.268 35 L C 0.775 177.655 176.870 0.017 0.000 1.158 35 L CA -0.543 54.309 54.840 0.019 0.000 0.819 35 L CB 1.062 43.136 42.059 0.026 0.000 1.112 35 L HN 0.389 nan 8.230 nan 0.000 0.458 36 K N 1.206 121.621 120.400 0.024 0.000 4.485 36 K HA 0.346 4.666 4.320 0.000 0.000 0.264 36 K C -0.579 176.039 176.600 0.030 0.000 1.023 36 K CA -0.336 55.960 56.287 0.014 0.000 1.902 36 K CB 0.078 32.576 32.500 -0.003 0.000 3.087 36 K HN 0.685 nan 8.250 nan 0.000 0.774 37 D N -0.195 120.222 120.400 0.029 0.000 2.392 37 D HA 0.264 4.904 4.640 0.000 0.000 0.246 37 D C 0.960 177.301 176.300 0.069 0.000 1.013 37 D CA -0.076 53.950 54.000 0.043 0.000 0.993 37 D CB 0.978 41.789 40.800 0.018 0.000 1.219 37 D HN 0.335 nan 8.370 nan 0.000 0.538 38 E N 0.038 120.300 120.200 0.103 0.000 2.097 38 E HA -0.248 4.102 4.350 0.000 0.000 0.196 38 E C 2.045 178.617 176.600 -0.047 0.000 1.000 38 E CA 2.770 59.260 56.400 0.150 0.000 0.804 38 E CB -1.586 nan 29.700 nan 0.000 0.740 38 E HN 0.747 nan 8.360 nan 0.000 0.454 39 E N 0.960 121.133 120.200 -0.046 0.000 2.031 39 E HA -0.215 4.135 4.350 0.000 0.000 0.193 39 E C 2.258 178.810 176.600 -0.081 0.000 0.994 39 E CA 1.465 57.809 56.400 -0.092 0.000 0.800 39 E CB -0.546 nan 29.700 nan 0.000 0.752 39 E HN 0.689 nan 8.360 nan 0.000 0.447 40 R N 0.184 120.656 120.500 -0.046 0.000 2.075 40 R HA -0.043 4.297 4.340 0.000 0.000 0.232 40 R C 2.243 178.553 176.300 0.017 0.000 1.126 40 R CA 1.326 57.412 56.100 -0.023 0.000 0.963 40 R CB -0.157 30.120 30.300 -0.038 0.000 0.858 40 R HN 0.377 nan 8.270 nan 0.000 0.435 41 D N 0.335 120.745 120.400 0.017 0.000 2.117 41 D HA -0.150 4.490 4.640 0.000 0.000 0.197 41 D C 1.839 178.155 176.300 0.027 0.000 0.987 41 D CA 1.059 55.102 54.000 0.071 0.000 0.829 41 D CB -0.171 40.738 40.800 0.181 0.000 0.961 41 D HN 0.123 nan 8.370 nan 0.000 0.460 42 R N -0.380 119.977 120.500 -0.239 0.000 2.115 42 R HA -0.165 4.175 4.340 0.000 0.000 0.230 42 R C 2.152 178.351 176.300 -0.168 0.000 1.111 42 R CA 1.171 56.957 56.100 -0.524 0.000 0.976 42 R CB -0.158 29.415 30.300 -1.212 0.000 0.870 42 R HN 0.241 nan 8.270 nan 0.000 0.445 43 H N 0.181 119.158 119.070 -0.155 0.000 2.389 43 H HA -0.057 4.499 4.556 0.000 0.000 0.299 43 H C 1.875 177.223 175.328 0.032 0.000 1.081 43 H CA 1.665 57.678 56.048 -0.058 0.000 1.345 43 H CB -0.076 29.642 29.762 -0.073 0.000 1.393 43 H HN 0.159 nan 8.280 nan 0.000 0.520 44 L N -0.064 121.169 121.223 0.017 0.000 2.046 44 L HA -0.146 4.194 4.340 0.000 0.000 0.208 44 L C 2.112 179.071 176.870 0.149 0.000 1.077 44 L CA 1.432 56.291 54.840 0.031 0.000 0.747 44 L CB -0.323 41.750 42.059 0.022 0.000 0.896 44 L HN 0.411 nan 8.230 nan 0.000 0.432 45 I N -0.192 120.483 120.570 0.175 0.000 2.208 45 I HA -0.337 3.833 4.170 0.000 0.000 0.245 45 I C 2.354 178.661 176.117 0.317 0.000 1.097 45 I CA 1.450 62.946 61.300 0.326 0.000 1.363 45 I CB -0.276 37.956 38.000 0.388 0.000 1.051 45 I HN 0.338 nan 8.210 nan 0.000 0.413 46 E N -0.174 120.130 120.200 0.173 0.000 2.150 46 E HA -0.250 4.100 4.350 0.000 0.000 0.193 46 E C 2.042 178.688 176.600 0.076 0.000 0.985 46 E CA 1.126 57.635 56.400 0.182 0.000 0.814 46 E CB -0.157 29.636 29.700 0.155 0.000 0.752 46 E HN 0.512 nan 8.360 nan 0.000 0.466 47 Y N 1.548 121.768 120.300 -0.134 0.000 2.145 47 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 47 Y C 1.947 177.862 175.900 0.025 0.000 1.145 47 Y CA 1.375 59.379 58.100 -0.160 0.000 1.148 47 Y CB -0.143 38.235 38.460 -0.136 0.000 0.981 47 Y HN -0.071 nan 8.280 nan 0.000 0.507 48 L N -0.899 120.508 121.223 0.307 0.000 2.017 48 L HA -0.257 4.083 4.340 0.000 0.000 0.208 48 L C 2.498 179.550 176.870 0.305 0.000 1.073 48 L CA 1.647 56.722 54.840 0.391 0.000 0.745 48 L CB -0.581 41.760 42.059 0.469 0.000 0.894 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 M N 0.063 119.839 119.600 0.294 0.000 2.086 49 M HA -0.188 4.292 4.480 0.000 0.000 0.261 49 M C 2.197 178.523 176.300 0.044 0.000 1.067 49 M CA 1.847 57.265 55.300 0.197 0.000 1.116 49 M CB -0.263 32.466 32.600 0.215 0.000 1.348 49 M HN -0.030 nan 8.290 nan 0.000 0.407 50 K N -1.112 119.207 120.400 -0.136 0.000 2.032 50 K HA -0.174 4.146 4.320 0.000 0.000 0.209 50 K C 1.479 177.841 176.600 -0.396 0.000 1.048 50 K CA 1.368 57.422 56.287 -0.390 0.000 0.927 50 K CB -0.428 31.611 32.500 -0.769 0.000 0.712 50 K HN 0.481 nan 8.250 nan 0.000 0.441 51 H N -0.847 118.074 119.070 -0.248 0.000 2.526 51 H HA 0.150 4.706 4.556 0.000 0.000 0.274 51 H C 0.869 175.989 175.328 -0.346 0.000 0.999 51 H CA 0.648 56.502 56.048 -0.323 0.000 1.157 51 H CB 0.375 29.863 29.762 -0.457 0.000 1.407 51 H HN 0.455 nan 8.280 nan 0.000 0.568 52 G N 1.632 110.380 108.800 -0.087 0.000 2.246 52 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 52 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 52 G C -0.286 174.603 174.900 -0.018 0.000 1.055 52 G CA -0.179 44.905 45.100 -0.026 0.000 0.851 52 G HN 0.504 nan 8.290 nan 0.000 0.500 53 H N 0.635 119.826 119.070 0.203 0.000 2.914 53 H HA 0.235 4.791 4.556 0.000 0.000 0.264 53 H C 1.331 176.846 175.328 0.313 0.000 1.433 53 H CA 0.122 56.300 56.048 0.216 0.000 1.342 53 H CB 0.408 30.295 29.762 0.209 0.000 1.582 53 H HN 0.652 nan 8.280 nan 0.000 0.525 54 E N 0.835 121.259 120.200 0.375 0.000 2.385 54 E HA -0.080 4.270 4.350 0.000 0.000 0.194 54 E C 1.679 178.494 176.600 0.358 0.000 1.013 54 E CA 0.801 57.466 56.400 0.441 0.000 0.866 54 E CB 0.362 30.231 29.700 0.281 0.000 0.832 54 E HN 0.571 nan 8.360 nan 0.000 0.500 55 T N -0.121 114.571 114.554 0.230 0.000 2.759 55 T HA -0.107 4.243 4.350 0.000 0.000 0.269 55 T C -0.917 173.838 174.700 0.092 0.000 1.042 55 T CA 0.701 62.883 62.100 0.136 0.000 1.140 55 T CB -1.450 67.490 68.868 0.120 0.000 0.864 55 T HN 0.017 nan 8.240 nan 0.000 0.455 56 P HA -0.007 nan 4.420 nan 0.000 0.218 56 P C 0.887 178.122 177.300 -0.108 0.000 1.148 56 P CA 0.888 63.951 63.100 -0.062 0.000 0.822 56 P CB -0.386 31.118 31.700 -0.326 0.000 0.784 57 F N -0.400 119.653 119.950 0.172 0.000 2.699 57 F HA -0.006 4.521 4.527 0.000 0.000 0.298 57 F C 1.910 177.752 175.800 0.069 0.000 1.154 57 F CA 0.691 58.780 58.000 0.149 0.000 1.457 57 F CB -0.838 38.257 39.000 0.159 0.000 1.106 57 F HN -0.010 nan 8.300 nan 0.000 0.585 58 E N -0.710 119.540 120.200 0.083 0.000 2.418 58 E HA -0.118 4.232 4.350 0.000 0.000 0.197 58 E C 1.256 177.741 176.600 -0.192 0.000 1.026 58 E CA 0.434 56.787 56.400 -0.079 0.000 0.862 58 E CB -0.162 29.432 29.700 -0.177 0.000 0.799 58 E HN 0.559 nan 8.360 nan 0.000 0.518 59 H N -0.336 118.756 119.070 0.035 0.000 2.547 59 H HA 0.145 4.701 4.556 0.000 0.000 0.266 59 H C 0.361 175.678 175.328 -0.019 0.000 0.988 59 H CA 0.462 56.508 56.048 -0.004 0.000 1.147 59 H CB 0.284 30.034 29.762 -0.020 0.000 1.365 59 H HN 0.099 nan 8.280 nan 0.000 0.589 60 I N 1.736 122.358 120.570 0.087 0.000 2.339 60 I HA 0.197 4.367 4.170 0.000 0.000 0.290 60 I C -0.361 175.719 176.117 -0.061 0.000 0.994 60 I CA -0.539 60.768 61.300 0.012 0.000 1.191 60 I CB 1.944 40.037 38.000 0.155 0.000 1.343 60 I HN -0.276 nan 8.210 nan 0.000 0.458 61 V N 6.620 126.395 119.914 -0.232 0.000 2.735 61 V HA 0.525 4.645 4.120 0.000 0.000 0.310 61 V C -0.683 175.153 176.094 -0.431 0.000 1.061 61 V CA -0.668 61.505 62.300 -0.212 0.000 0.913 61 V CB 2.080 33.810 31.823 -0.155 0.000 1.005 61 V HN 0.380 nan 8.190 nan 0.000 0.428 62 F N 0.617 120.403 119.950 -0.273 0.000 2.561 62 F HA 0.721 5.248 4.527 0.000 0.000 0.321 62 F C 0.383 175.922 175.800 -0.435 0.000 1.065 62 F CA -0.626 57.130 58.000 -0.406 0.000 0.934 62 F CB 2.498 41.169 39.000 -0.548 0.000 1.215 62 F HN 0.296 nan 8.300 nan 0.000 0.471 63 T N 2.812 117.199 114.554 -0.278 0.000 2.847 63 T HA 0.568 4.918 4.350 0.000 0.000 0.291 63 T C -1.087 173.470 174.700 -0.239 0.000 0.998 63 T CA -0.437 61.570 62.100 -0.155 0.000 0.967 63 T CB 0.277 69.128 68.868 -0.028 0.000 0.954 63 T HN 0.204 nan 8.240 nan 0.000 0.441 64 F N 1.572 121.562 119.950 0.068 0.000 2.523 64 F HA 0.470 4.997 4.527 0.000 0.000 0.329 64 F C 0.714 176.426 175.800 -0.145 0.000 1.061 64 F CA -1.013 57.004 58.000 0.028 0.000 0.967 64 F CB 1.425 40.496 39.000 0.118 0.000 1.218 64 F HN 0.515 nan 8.300 nan 0.000 0.480 65 H N 1.741 120.703 119.070 -0.179 0.000 2.708 65 H HA 0.658 5.214 4.556 0.000 0.000 0.320 65 H C -1.896 173.196 175.328 -0.394 0.000 0.991 65 H CA -0.650 55.024 56.048 -0.623 0.000 1.243 65 H CB 1.231 30.640 29.762 -0.589 0.000 1.446 65 H HN 0.431 nan 8.280 nan 0.000 0.502 66 V N 5.504 124.877 119.914 -0.901 0.000 2.555 66 V HA 0.264 4.384 4.120 0.000 0.000 0.302 66 V C -0.215 175.172 176.094 -1.177 0.000 1.038 66 V CA -0.871 60.757 62.300 -1.119 0.000 0.887 66 V CB 1.849 32.697 31.823 -1.624 0.000 0.991 66 V HN 0.676 nan 8.190 nan 0.000 0.434 67 K N 2.968 122.658 120.400 -1.183 0.000 2.394 67 K HA 0.831 5.151 4.320 0.000 0.000 0.260 67 K C -0.834 175.597 176.600 -0.281 0.000 0.967 67 K CA -0.228 55.545 56.287 -0.857 0.000 0.855 67 K CB 1.539 33.215 32.500 -1.374 0.000 1.101 67 K HN 0.979 nan 8.250 nan 0.000 0.433 68 A N 4.453 127.240 122.820 -0.055 0.000 2.612 68 A HA 0.612 4.932 4.320 0.000 0.000 0.293 68 A C -2.967 174.462 177.584 -0.258 0.000 1.075 68 A CA -1.397 50.607 52.037 -0.054 0.000 0.680 68 A CB 1.484 20.126 19.000 -0.597 0.000 1.279 68 A HN 0.560 nan 8.150 nan 0.000 0.411 69 P HA 0.239 nan 4.420 nan 0.000 0.272 69 P C 0.732 177.725 177.300 -0.512 0.000 1.223 69 P CA -0.084 62.614 63.100 -0.671 0.000 0.784 69 P CB 0.619 31.867 31.700 -0.753 0.000 0.923 70 I N 1.568 121.960 120.570 -0.297 0.000 2.264 70 I HA -0.285 3.885 4.170 0.000 0.000 0.248 70 I C 2.294 178.294 176.117 -0.195 0.000 1.111 70 I CA 1.752 62.911 61.300 -0.236 0.000 1.382 70 I CB -0.694 37.225 38.000 -0.136 0.000 1.060 70 I HN 0.344 nan 8.210 nan 0.000 0.418 71 F N 0.035 119.915 119.950 -0.116 0.000 2.269 71 F HA -0.093 4.434 4.527 0.000 0.000 0.301 71 F C 2.102 177.857 175.800 -0.074 0.000 1.082 71 F CA 0.870 58.824 58.000 -0.077 0.000 1.360 71 F CB -1.336 37.647 39.000 -0.028 0.000 1.041 71 F HN -0.225 nan 8.300 nan 0.000 0.512 72 V N 1.024 120.482 119.914 -0.760 0.000 2.407 72 V HA -0.094 4.026 4.120 0.000 0.000 0.245 72 V C 2.928 178.906 176.094 -0.194 0.000 1.041 72 V CA 1.446 63.456 62.300 -0.484 0.000 1.040 72 V CB -1.076 30.346 31.823 -0.668 0.000 0.671 72 V HN 0.519 nan 8.190 nan 0.000 0.455 73 A N 0.146 122.790 122.820 -0.293 0.000 1.908 73 A HA -0.234 4.086 4.320 0.000 0.000 0.218 73 A C 2.345 179.759 177.584 -0.283 0.000 1.181 73 A CA 1.708 53.545 52.037 -0.333 0.000 0.627 73 A CB -0.504 18.135 19.000 -0.601 0.000 0.818 73 A HN 0.472 nan 8.150 nan 0.000 0.445 74 R N -0.558 119.793 120.500 -0.249 0.000 2.105 74 R HA -0.170 4.170 4.340 0.000 0.000 0.239 74 R C 2.357 178.646 176.300 -0.017 0.000 1.135 74 R CA 1.715 57.716 56.100 -0.166 0.000 0.967 74 R CB -0.381 29.856 30.300 -0.104 0.000 0.861 74 R HN 0.733 nan 8.270 nan 0.000 0.442 75 Q N -0.702 119.120 119.800 0.037 0.000 2.083 75 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 75 Q C 1.910 178.041 176.000 0.218 0.000 0.969 75 Q CA 0.893 56.749 55.803 0.088 0.000 0.838 75 Q CB -0.161 28.617 28.738 0.066 0.000 0.900 75 Q HN 0.409 nan 8.270 nan 0.000 0.436 76 W N 0.669 122.001 121.300 0.055 0.000 2.355 76 W HA -0.169 4.491 4.660 0.000 0.000 0.309 76 W C 1.421 178.043 176.519 0.171 0.000 1.206 76 W CA 1.121 58.555 57.345 0.148 0.000 1.284 76 W CB -0.442 28.992 29.460 -0.043 0.000 1.145 76 W HN 0.123 nan 8.180 nan 0.000 0.502 77 F N 1.144 121.076 119.950 -0.029 0.000 2.583 77 F HA -0.112 4.415 4.527 0.000 0.000 0.297 77 F C 2.225 177.932 175.800 -0.155 0.000 1.131 77 F CA 0.933 58.702 58.000 -0.386 0.000 1.467 77 F CB -0.740 37.886 39.000 -0.623 0.000 1.097 77 F HN -0.242 nan 8.300 nan 0.000 0.586 78 R N -0.509 120.071 120.500 0.134 0.000 2.237 78 R HA -0.059 4.281 4.340 0.000 0.000 0.219 78 R C 0.188 176.481 176.300 -0.013 0.000 1.080 78 R CA 0.410 56.517 56.100 0.012 0.000 0.995 78 R CB -1.001 29.261 30.300 -0.063 0.000 0.875 78 R HN 0.312 nan 8.270 nan 0.000 0.462 79 H N 1.206 120.413 119.070 0.228 0.000 3.157 79 H HA 0.116 4.672 4.556 0.000 0.000 0.260 79 H C 0.968 176.501 175.328 0.341 0.000 1.232 79 H CA 0.086 56.322 56.048 0.313 0.000 1.488 79 H CB 0.515 30.558 29.762 0.469 0.000 1.548 79 H HN -0.022 nan 8.280 nan 0.000 0.487 80 R N 1.944 122.606 120.500 0.271 0.000 2.148 80 R HA 0.001 4.341 4.340 0.000 0.000 0.227 80 R C 0.647 177.092 176.300 0.242 0.000 1.103 80 R CA 0.665 56.905 56.100 0.234 0.000 0.983 80 R CB 0.336 30.716 30.300 0.132 0.000 0.874 80 R HN 0.400 nan 8.270 nan 0.000 0.451 81 I N 1.326 122.035 120.570 0.231 0.000 2.212 81 I HA 0.284 4.454 4.170 0.000 0.000 0.285 81 I C -0.031 176.165 176.117 0.131 0.000 1.116 81 I CA -0.037 61.355 61.300 0.155 0.000 1.644 81 I CB -0.969 37.103 38.000 0.120 0.000 1.485 81 I HN 0.052 nan 8.210 nan 0.000 0.728 82 A N 2.502 125.404 122.820 0.137 0.000 2.544 82 A HA 0.755 5.075 4.320 0.000 0.000 0.291 82 A C -0.799 176.749 177.584 -0.061 0.000 1.055 82 A CA -0.492 51.525 52.037 -0.033 0.000 0.651 82 A CB 1.035 20.058 19.000 0.038 0.000 1.296 82 A HN 0.216 nan 8.150 nan 0.000 0.431 83 S N -0.465 115.079 115.700 -0.260 0.000 2.503 83 S HA 0.856 5.326 4.470 0.000 0.000 0.301 83 S C -1.508 172.930 174.600 -0.270 0.000 1.087 83 S CA -0.186 57.942 58.200 -0.119 0.000 1.042 83 S CB 0.845 64.013 63.200 -0.052 0.000 1.043 83 S HN 0.500 nan 8.310 nan 0.000 0.489 84 Y N 0.553 120.899 120.300 0.077 0.000 2.581 84 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 84 Y C 0.042 176.036 175.900 0.156 0.000 1.036 84 Y CA -1.100 57.044 58.100 0.074 0.000 1.042 84 Y CB 1.658 39.931 38.460 -0.311 0.000 1.289 84 Y HN 0.510 nan 8.280 nan 0.000 0.471 85 N N 1.614 120.577 118.700 0.439 0.000 2.537 85 N HA 0.173 4.913 4.740 0.000 0.000 0.281 85 N C -1.790 173.993 175.510 0.455 0.000 1.097 85 N CA -0.578 52.682 53.050 0.349 0.000 0.964 85 N CB 2.817 41.442 38.487 0.231 0.000 1.588 85 N HN 0.848 nan 8.380 nan 0.000 0.511 86 E N 2.178 122.598 120.200 0.366 0.000 2.336 86 E HA 0.369 4.719 4.350 0.000 0.000 0.267 86 E C -0.574 176.156 176.600 0.216 0.000 0.906 86 E CA -0.682 55.923 56.400 0.341 0.000 0.781 86 E CB 2.345 32.192 29.700 0.245 0.000 1.261 86 E HN 0.409 nan 8.360 nan 0.000 0.436 87 L N 2.513 123.855 121.223 0.198 0.000 2.578 87 L HA 0.017 4.357 4.340 0.000 0.000 0.279 87 L C -0.174 176.765 176.870 0.116 0.000 1.227 87 L CA 0.573 55.504 54.840 0.150 0.000 0.900 87 L CB 0.759 42.894 42.059 0.127 0.000 1.144 87 L HN 0.442 nan 8.230 nan 0.000 0.496 88 S N 3.070 118.856 115.700 0.142 0.000 2.429 88 S HA 0.385 4.855 4.470 0.000 0.000 0.302 88 S C 0.996 175.683 174.600 0.145 0.000 1.115 88 S CA -0.187 58.114 58.200 0.167 0.000 1.095 88 S CB 1.504 64.886 63.200 0.303 0.000 0.987 88 S HN 0.842 nan 8.310 nan 0.000 0.474 89 G N 4.246 113.094 108.800 0.079 0.000 2.534 89 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 89 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 89 G C 1.366 176.290 174.900 0.040 0.000 1.128 89 G CA 0.203 45.331 45.100 0.048 0.000 0.784 89 G HN 0.826 nan 8.290 nan 0.000 0.542 90 R N -1.499 119.005 120.500 0.006 0.000 2.280 90 R HA 0.237 4.577 4.340 0.000 0.000 0.195 90 R C 1.302 177.413 176.300 -0.315 0.000 0.935 90 R CA 0.318 56.323 56.100 -0.158 0.000 1.033 90 R CB -0.221 29.928 30.300 -0.251 0.000 0.964 90 R HN 0.388 nan 8.270 nan 0.000 0.489 91 Y N 1.265 121.597 120.300 0.053 0.000 2.498 91 Y HA 0.221 4.771 4.550 0.000 0.000 0.259 91 Y C 0.908 176.846 175.900 0.063 0.000 1.086 91 Y CA 0.053 58.185 58.100 0.052 0.000 1.287 91 Y CB 0.950 39.438 38.460 0.047 0.000 1.146 91 Y HN 0.066 nan 8.280 nan 0.000 0.523 92 S N -0.225 115.593 115.700 0.198 0.000 2.599 92 S HA 0.386 4.856 4.470 0.000 0.000 0.294 92 S C -0.935 173.767 174.600 0.169 0.000 1.094 92 S CA -1.193 57.106 58.200 0.166 0.000 0.931 92 S CB 2.322 65.619 63.200 0.160 0.000 1.093 92 S HN 0.121 nan 8.310 nan 0.000 0.488 93 K N 1.846 122.348 120.400 0.171 0.000 2.316 93 K HA 0.329 4.649 4.320 0.000 0.000 0.289 93 K C -0.760 176.002 176.600 0.270 0.000 1.070 93 K CA -0.495 55.930 56.287 0.230 0.000 0.928 93 K CB -0.009 32.587 32.500 0.159 0.000 1.039 93 K HN 0.649 nan 8.250 nan 0.000 0.480 94 L N 3.020 124.452 121.223 0.348 0.000 2.417 94 L HA 0.134 4.474 4.340 0.000 0.000 0.268 94 L C 0.443 177.537 176.870 0.374 0.000 1.158 94 L CA -0.383 54.606 54.840 0.250 0.000 0.819 94 L CB 1.408 43.508 42.059 0.068 0.000 1.112 94 L HN 0.666 nan 8.230 nan 0.000 0.458 95 S N 0.302 116.137 115.700 0.225 0.000 2.632 95 S HA 0.158 4.628 4.470 0.000 0.000 0.271 95 S C -0.334 174.288 174.600 0.037 0.000 1.260 95 S CA -0.436 57.889 58.200 0.209 0.000 1.010 95 S CB 0.618 63.894 63.200 0.127 0.000 0.965 95 S HN 0.471 nan 8.310 nan 0.000 0.534 96 Y N 2.049 122.191 120.300 -0.265 0.000 2.532 96 Y HA 0.108 4.658 4.550 0.000 0.000 0.337 96 Y C -0.048 175.765 175.900 -0.146 0.000 1.274 96 Y CA -0.042 57.730 58.100 -0.547 0.000 1.817 96 Y CB -0.573 37.580 38.460 -0.512 0.000 1.769 96 Y HN 0.589 nan 8.280 nan 0.000 0.447 97 E N 5.328 125.567 120.200 0.065 0.000 2.302 97 E HA 0.258 4.608 4.350 0.000 0.000 0.263 97 E C -1.614 174.986 176.600 -0.000 0.000 0.897 97 E CA -0.515 55.953 56.400 0.114 0.000 0.809 97 E CB 1.611 31.322 29.700 0.019 0.000 1.270 97 E HN 0.367 nan 8.360 nan 0.000 0.410 98 F N 0.976 121.159 119.950 0.389 0.000 2.588 98 F HA 0.283 4.810 4.527 0.000 0.000 0.314 98 F C -0.474 175.566 175.800 0.400 0.000 1.069 98 F CA -1.142 57.058 58.000 0.333 0.000 0.931 98 F CB 1.291 40.418 39.000 0.212 0.000 1.260 98 F HN 0.413 nan 8.300 nan 0.000 0.465 99 Y N 4.344 124.799 120.300 0.258 0.000 2.486 99 Y HA 0.477 5.027 4.550 0.000 0.000 0.348 99 Y C -0.821 175.240 175.900 0.268 0.000 1.000 99 Y CA -0.545 57.699 58.100 0.241 0.000 1.253 99 Y CB 0.208 38.675 38.460 0.012 0.000 1.140 99 Y HN 0.279 nan 8.280 nan 0.000 0.526 100 I N 9.614 130.051 120.570 -0.221 0.000 2.328 100 I HA 0.284 4.454 4.170 0.000 0.000 0.287 100 I C -2.277 173.505 176.117 -0.558 0.000 1.012 100 I CA -2.654 58.452 61.300 -0.322 0.000 1.195 100 I CB 0.870 38.831 38.000 -0.065 0.000 1.350 100 I HN 0.581 nan 8.210 nan 0.000 0.464 101 P HA 0.052 nan 4.420 nan 0.000 0.267 101 P C 0.018 177.243 177.300 -0.126 0.000 1.200 101 P CA 0.062 62.941 63.100 -0.369 0.000 0.772 101 P CB 0.549 32.127 31.700 -0.203 0.000 0.855 102 S N 2.803 118.493 115.700 -0.017 0.000 2.632 102 S HA 0.338 4.808 4.470 0.000 0.000 0.271 102 S C -1.799 172.781 174.600 -0.033 0.000 1.260 102 S CA -1.164 57.033 58.200 -0.005 0.000 1.010 102 S CB 0.603 63.827 63.200 0.040 0.000 0.965 102 S HN 0.208 nan 8.310 nan 0.000 0.534 103 P HA -0.099 nan 4.420 nan 0.000 0.217 103 P C 0.763 178.039 177.300 -0.039 0.000 1.148 103 P CA 1.233 64.315 63.100 -0.031 0.000 0.828 103 P CB -0.043 31.646 31.700 -0.019 0.000 0.783 104 E N -1.014 119.159 120.200 -0.044 0.000 2.268 104 E HA -0.164 4.186 4.350 0.000 0.000 0.195 104 E C 1.929 178.450 176.600 -0.131 0.000 0.995 104 E CA 0.582 56.943 56.400 -0.066 0.000 0.836 104 E CB -0.634 29.034 29.700 -0.053 0.000 0.763 104 E HN 0.058 nan 8.360 nan 0.000 0.491 105 R N 0.678 121.082 120.500 -0.161 0.000 2.241 105 R HA -0.029 4.311 4.340 0.000 0.000 0.224 105 R C 1.092 177.312 176.300 -0.133 0.000 1.101 105 R CA 0.994 56.936 56.100 -0.264 0.000 0.995 105 R CB -0.229 29.966 30.300 -0.175 0.000 0.870 105 R HN 0.253 nan 8.270 nan 0.000 0.463 106 L N 0.307 121.503 121.223 -0.045 0.000 2.607 106 L HA 0.221 4.561 4.340 0.000 0.000 0.228 106 L C -0.106 176.851 176.870 0.145 0.000 1.123 106 L CA -0.281 54.605 54.840 0.076 0.000 0.890 106 L CB -0.113 41.959 42.059 0.021 0.000 1.103 106 L HN 0.132 nan 8.230 nan 0.000 0.468 107 E N 0.908 121.122 120.200 0.022 0.000 2.652 107 E HA 0.085 4.435 4.350 0.000 0.000 0.255 107 E C 1.147 177.707 176.600 -0.067 0.000 0.952 107 E CA 0.888 57.275 56.400 -0.023 0.000 0.947 107 E CB 0.301 29.963 29.700 -0.062 0.000 0.912 107 E HN 0.371 nan 8.360 nan 0.000 0.489 108 G N 3.053 111.788 108.800 -0.109 0.000 2.234 108 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 108 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 108 G C -0.377 174.315 174.900 -0.347 0.000 0.997 108 G CA -0.366 44.583 45.100 -0.252 0.000 0.623 108 G HN 0.521 nan 8.290 nan 0.000 0.514 109 Y N 1.908 122.183 120.300 -0.042 0.000 2.369 109 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 109 Y C 0.749 176.630 175.900 -0.032 0.000 0.961 109 Y CA -0.732 57.347 58.100 -0.035 0.000 1.186 109 Y CB 1.182 39.618 38.460 -0.040 0.000 1.139 109 Y HN -0.068 nan 8.280 nan 0.000 0.494 110 K N 3.684 124.143 120.400 0.097 0.000 2.315 110 K HA 0.181 4.501 4.320 0.000 0.000 0.291 110 K C 0.015 176.651 176.600 0.061 0.000 1.074 110 K CA -0.219 56.100 56.287 0.054 0.000 0.936 110 K CB 0.267 32.781 32.500 0.024 0.000 1.049 110 K HN 0.639 nan 8.250 nan 0.000 0.471 111 T N -0.717 113.863 114.554 0.044 0.000 2.925 111 T HA 0.160 4.510 4.350 0.000 0.000 0.285 111 T C 1.355 176.060 174.700 0.008 0.000 1.021 111 T CA -0.833 61.281 62.100 0.022 0.000 1.042 111 T CB 1.656 70.528 68.868 0.008 0.000 1.037 111 T HN 0.321 nan 8.240 nan 0.000 0.481 112 T N 1.655 116.209 114.554 0.001 0.000 2.622 112 T HA 0.004 4.354 4.350 0.000 0.000 0.266 112 T C 1.121 175.817 174.700 -0.006 0.000 1.047 112 T CA 1.563 63.661 62.100 -0.003 0.000 1.159 112 T CB -0.673 68.191 68.868 -0.007 0.000 0.863 112 T HN 0.784 nan 8.240 nan 0.000 0.422 113 I N -0.124 120.440 120.570 -0.010 0.000 2.577 113 I HA 0.494 4.664 4.170 0.000 0.000 0.300 113 I C -2.923 173.187 176.117 -0.011 0.000 0.990 113 I CA -3.073 58.220 61.300 -0.012 0.000 1.283 113 I CB 1.024 39.014 38.000 -0.016 0.000 1.411 113 I HN -0.137 nan 8.210 nan 0.000 0.515 114 P HA 0.117 nan 4.420 nan 0.000 0.266 114 P C -2.194 175.098 177.300 -0.014 0.000 1.193 114 P CA -0.696 62.398 63.100 -0.010 0.000 0.770 114 P CB -0.023 31.672 31.700 -0.009 0.000 0.836 115 P HA -0.197 nan 4.420 nan 0.000 0.216 115 P C 1.084 178.369 177.300 -0.025 0.000 1.150 115 P CA 1.521 64.609 63.100 -0.020 0.000 0.837 115 P CB -0.005 31.686 31.700 -0.016 0.000 0.786 116 E N -0.753 119.435 120.200 -0.019 0.000 2.118 116 E HA -0.199 4.151 4.350 0.000 0.000 0.195 116 E C 2.023 178.610 176.600 -0.021 0.000 0.992 116 E CA 1.174 57.563 56.400 -0.018 0.000 0.804 116 E CB -0.637 29.056 29.700 -0.012 0.000 0.741 116 E HN 0.070 nan 8.360 nan 0.000 0.458 117 R N -0.005 120.483 120.500 -0.020 0.000 2.081 117 R HA -0.057 4.283 4.340 0.000 0.000 0.235 117 R C 2.294 178.577 176.300 -0.029 0.000 1.131 117 R CA 0.811 56.898 56.100 -0.022 0.000 0.960 117 R CB -1.064 29.224 30.300 -0.019 0.000 0.856 117 R HN 0.119 nan 8.270 nan 0.000 0.436 118 V N 0.100 119.993 119.914 -0.035 0.000 2.261 118 V HA -0.269 3.851 4.120 0.000 0.000 0.246 118 V C 2.043 178.105 176.094 -0.053 0.000 1.047 118 V CA 2.386 64.658 62.300 -0.047 0.000 1.015 118 V CB -0.831 30.959 31.823 -0.055 0.000 0.642 118 V HN 0.367 nan 8.190 nan 0.000 0.446 119 T N -0.259 114.264 114.554 -0.051 0.000 2.665 119 T HA -0.201 4.149 4.350 0.000 0.000 0.268 119 T C 1.886 176.559 174.700 -0.045 0.000 1.035 119 T CA 1.684 63.751 62.100 -0.056 0.000 1.151 119 T CB -0.288 68.553 68.868 -0.045 0.000 0.862 119 T HN 0.523 nan 8.240 nan 0.000 0.438 120 E N 1.340 121.521 120.200 -0.033 0.000 2.077 120 E HA -0.088 4.262 4.350 0.000 0.000 0.193 120 E C 2.224 178.807 176.600 -0.029 0.000 0.989 120 E CA 1.016 57.401 56.400 -0.025 0.000 0.800 120 E CB -0.227 29.462 29.700 -0.018 0.000 0.746 120 E HN 0.518 nan 8.360 nan 0.000 0.452 121 K N 0.414 120.793 120.400 -0.035 0.000 2.148 121 K HA -0.020 4.300 4.320 0.000 0.000 0.204 121 K C 2.287 178.858 176.600 -0.048 0.000 1.050 121 K CA 0.706 56.970 56.287 -0.038 0.000 0.942 121 K CB -0.064 32.413 32.500 -0.039 0.000 0.724 121 K HN 0.117 nan 8.250 nan 0.000 0.446 122 I N 0.673 121.209 120.570 -0.056 0.000 2.286 122 I HA -0.229 3.941 4.170 0.000 0.000 0.245 122 I C 2.081 178.157 176.117 -0.068 0.000 1.104 122 I CA 0.942 62.202 61.300 -0.067 0.000 1.397 122 I CB -0.129 37.823 38.000 -0.081 0.000 1.072 122 I HN 0.042 nan 8.210 nan 0.000 0.417 123 S N 0.503 116.173 115.700 -0.050 0.000 2.368 123 S HA -0.202 4.268 4.470 0.000 0.000 0.225 123 S C 1.818 176.395 174.600 -0.038 0.000 1.030 123 S CA 1.380 59.561 58.200 -0.032 0.000 0.999 123 S CB -0.300 62.896 63.200 -0.006 0.000 0.844 123 S HN 0.464 nan 8.310 nan 0.000 0.459 124 E N 0.567 120.746 120.200 -0.034 0.000 2.038 124 E HA -0.154 4.196 4.350 0.000 0.000 0.195 124 E C 2.104 178.671 176.600 -0.055 0.000 1.000 124 E CA 1.202 57.584 56.400 -0.030 0.000 0.803 124 E CB -0.281 29.405 29.700 -0.024 0.000 0.750 124 E HN 0.337 nan 8.360 nan 0.000 0.448 125 I N 0.747 121.276 120.570 -0.069 0.000 2.226 125 I HA -0.229 3.941 4.170 0.000 0.000 0.245 125 I C 2.160 178.194 176.117 -0.138 0.000 1.100 125 I CA 1.064 62.315 61.300 -0.081 0.000 1.374 125 I CB -0.164 37.794 38.000 -0.070 0.000 1.057 125 I HN -0.081 nan 8.210 nan 0.000 0.413 126 V N 0.686 120.475 119.914 -0.208 0.000 2.287 126 V HA -0.349 3.771 4.120 0.000 0.000 0.248 126 V C 2.276 178.089 176.094 -0.469 0.000 1.053 126 V CA 2.431 64.455 62.300 -0.459 0.000 1.027 126 V CB -0.849 30.635 31.823 -0.565 0.000 0.646 126 V HN 0.562 nan 8.190 nan 0.000 0.447 127 D N -0.408 119.852 120.400 -0.234 0.000 2.117 127 D HA -0.189 4.451 4.640 0.000 0.000 0.197 127 D C 2.214 178.460 176.300 -0.089 0.000 0.987 127 D CA 1.450 55.375 54.000 -0.124 0.000 0.829 127 D CB -0.073 40.755 40.800 0.047 0.000 0.961 127 D HN 0.386 nan 8.370 nan 0.000 0.460 128 K N 0.015 120.372 120.400 -0.071 0.000 2.026 128 K HA -0.072 4.248 4.320 0.000 0.000 0.208 128 K C 2.259 178.834 176.600 -0.041 0.000 1.048 128 K CA 1.128 57.390 56.287 -0.041 0.000 0.929 128 K CB -0.223 32.255 32.500 -0.036 0.000 0.713 128 K HN 0.143 nan 8.250 nan 0.000 0.439 129 A N 0.826 123.607 122.820 -0.064 0.000 1.883 129 A HA -0.222 4.098 4.320 0.000 0.000 0.217 129 A C 2.096 179.693 177.584 0.023 0.000 1.186 129 A CA 1.441 53.462 52.037 -0.026 0.000 0.624 129 A CB -0.843 18.133 19.000 -0.039 0.000 0.822 129 A HN 0.404 nan 8.150 nan 0.000 0.444 130 Y N 0.539 120.752 120.300 -0.146 0.000 2.224 130 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 130 Y C 2.536 178.447 175.900 0.018 0.000 1.146 130 Y CA 1.847 59.913 58.100 -0.057 0.000 1.182 130 Y CB -0.158 38.090 38.460 -0.353 0.000 0.983 130 Y HN 0.249 nan 8.280 nan 0.000 0.524 131 R N -1.265 119.220 120.500 -0.024 0.000 2.092 131 R HA -0.113 4.227 4.340 0.000 0.000 0.231 131 R C 2.084 178.339 176.300 -0.076 0.000 1.119 131 R CA 1.717 57.790 56.100 -0.044 0.000 0.970 131 R CB -0.696 29.609 30.300 0.009 0.000 0.864 131 R HN 0.267 nan 8.270 nan 0.000 0.440 132 T N 0.714 115.244 114.554 -0.041 0.000 2.777 132 T HA -0.190 4.160 4.350 0.000 0.000 0.266 132 T C 1.454 176.130 174.700 -0.041 0.000 1.040 132 T CA 1.340 63.422 62.100 -0.031 0.000 1.141 132 T CB -0.399 68.467 68.868 -0.005 0.000 0.868 132 T HN 0.296 nan 8.240 nan 0.000 0.444 133 Y N 2.101 122.292 120.300 -0.182 0.000 2.097 133 Y HA -0.123 4.427 4.550 0.000 0.000 0.282 133 Y C 1.983 177.735 175.900 -0.247 0.000 1.152 133 Y CA 1.141 59.113 58.100 -0.213 0.000 1.136 133 Y CB -0.749 37.544 38.460 -0.278 0.000 0.975 133 Y HN 0.124 nan 8.280 nan 0.000 0.498 134 L N 0.223 121.126 121.223 -0.533 0.000 2.079 134 L HA -0.226 4.114 4.340 0.000 0.000 0.210 134 L C 2.595 179.275 176.870 -0.316 0.000 1.081 134 L CA 1.967 56.498 54.840 -0.515 0.000 0.752 134 L CB -0.648 41.214 42.059 -0.328 0.000 0.896 134 L HN 0.369 nan 8.230 nan 0.000 0.433 135 E N 0.639 120.712 120.200 -0.211 0.000 2.047 135 E HA -0.205 4.145 4.350 0.000 0.000 0.191 135 E C 2.382 178.900 176.600 -0.137 0.000 0.987 135 E CA 0.939 57.259 56.400 -0.134 0.000 0.799 135 E CB 0.022 29.671 29.700 -0.085 0.000 0.752 135 E HN 0.447 nan 8.360 nan 0.000 0.449 136 L N 0.793 121.926 121.223 -0.150 0.000 2.046 136 L HA -0.189 4.151 4.340 0.000 0.000 0.208 136 L C 2.535 179.311 176.870 -0.157 0.000 1.077 136 L CA 0.524 55.291 54.840 -0.121 0.000 0.747 136 L CB -0.406 41.604 42.059 -0.081 0.000 0.896 136 L HN 0.288 nan 8.230 nan 0.000 0.432 137 I N 0.226 120.634 120.570 -0.271 0.000 2.179 137 I HA -0.266 3.904 4.170 0.000 0.000 0.242 137 I C 2.416 178.431 176.117 -0.171 0.000 1.088 137 I CA 1.621 62.762 61.300 -0.264 0.000 1.357 137 I CB -1.004 36.728 38.000 -0.446 0.000 1.051 137 I HN 0.344 nan 8.210 nan 0.000 0.409 138 E N 0.776 120.876 120.200 -0.167 0.000 2.160 138 E HA -0.177 4.173 4.350 0.000 0.000 0.195 138 E C 1.917 178.471 176.600 -0.076 0.000 0.991 138 E CA 1.569 57.905 56.400 -0.106 0.000 0.810 138 E CB -0.076 29.568 29.700 -0.094 0.000 0.742 138 E HN 0.503 nan 8.360 nan 0.000 0.466 139 S N -1.128 114.524 115.700 -0.079 0.000 2.631 139 S HA 0.207 4.677 4.470 0.000 0.000 0.217 139 S C 1.423 175.993 174.600 -0.050 0.000 0.958 139 S CA 0.266 58.432 58.200 -0.056 0.000 0.920 139 S CB 0.534 63.703 63.200 -0.052 0.000 0.776 139 S HN 0.368 nan 8.310 nan 0.000 0.517 140 G N 0.168 108.934 108.800 -0.057 0.000 2.175 140 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 140 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 140 G C 0.034 174.906 174.900 -0.047 0.000 0.982 140 G CA -0.135 44.938 45.100 -0.046 0.000 0.641 140 G HN 0.683 nan 8.290 nan 0.000 0.527 141 V N 2.520 122.400 119.914 -0.056 0.000 2.529 141 V HA 0.308 4.428 4.120 0.000 0.000 0.292 141 V C -1.154 174.912 176.094 -0.047 0.000 1.028 141 V CA -0.771 61.501 62.300 -0.047 0.000 1.074 141 V CB 0.848 32.642 31.823 -0.047 0.000 0.958 141 V HN 0.174 nan 8.190 nan 0.000 0.481 142 P HA 0.081 nan 4.420 nan 0.000 0.264 142 P C 0.782 178.067 177.300 -0.025 0.000 1.183 142 P CA 0.168 63.245 63.100 -0.038 0.000 0.763 142 P CB 0.428 32.104 31.700 -0.040 0.000 0.807 143 R N 2.763 123.249 120.500 -0.024 0.000 2.103 143 R HA -0.232 4.108 4.340 0.000 0.000 0.242 143 R C 1.998 178.326 176.300 0.047 0.000 1.142 143 R CA 2.107 58.226 56.100 0.032 0.000 0.960 143 R CB -0.405 29.910 30.300 0.026 0.000 0.858 143 R HN 0.676 nan 8.270 nan 0.000 0.439 144 E N 0.203 120.387 120.200 -0.027 0.000 2.265 144 E HA -0.126 4.224 4.350 0.000 0.000 0.196 144 E C 1.525 178.122 176.600 -0.005 0.000 0.996 144 E CA 1.285 57.664 56.400 -0.034 0.000 0.832 144 E CB 0.015 29.664 29.700 -0.086 0.000 0.756 144 E HN 0.165 nan 8.360 nan 0.000 0.491 145 V N 1.101 121.019 119.914 0.006 0.000 2.672 145 V HA 0.039 4.159 4.120 0.000 0.000 0.242 145 V C 2.482 178.604 176.094 0.047 0.000 1.059 145 V CA 1.101 63.408 62.300 0.013 0.000 1.081 145 V CB -0.129 31.694 31.823 -0.001 0.000 0.752 145 V HN 0.423 nan 8.190 nan 0.000 0.472 146 A N 2.086 124.953 122.820 0.079 0.000 1.908 146 A HA -0.243 4.077 4.320 0.000 0.000 0.218 146 A C 2.170 179.924 177.584 0.284 0.000 1.181 146 A CA 2.249 54.379 52.037 0.155 0.000 0.627 146 A CB -0.454 18.605 19.000 0.098 0.000 0.818 146 A HN 0.660 nan 8.150 nan 0.000 0.445 147 R N 1.303 121.944 120.500 0.235 0.000 2.328 147 R HA -0.008 4.332 4.340 0.000 0.000 0.207 147 R C 1.460 177.742 176.300 -0.029 0.000 1.056 147 R CA 1.360 57.452 56.100 -0.013 0.000 1.016 147 R CB -1.599 28.648 30.300 -0.089 0.000 0.872 147 R HN 0.725 nan 8.270 nan 0.000 0.471 148 I N -1.299 119.282 120.570 0.018 0.000 2.916 148 I HA -0.066 4.104 4.170 0.000 0.000 0.267 148 I C 1.238 177.360 176.117 0.008 0.000 1.263 148 I CA 0.911 62.213 61.300 0.003 0.000 1.471 148 I CB -0.049 37.955 38.000 0.006 0.000 1.089 148 I HN 0.073 nan 8.210 nan 0.000 0.468 149 V N -0.953 118.975 119.914 0.023 0.000 3.608 149 V HA 0.286 4.406 4.120 0.000 0.000 0.269 149 V C 0.992 177.104 176.094 0.029 0.000 1.245 149 V CA -0.142 62.174 62.300 0.027 0.000 1.138 149 V CB -0.864 30.984 31.823 0.042 0.000 0.841 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 L N 3.298 124.529 121.223 0.013 0.000 2.380 150 L HA 0.398 4.738 4.340 0.000 0.000 0.273 150 L C -1.666 175.266 176.870 0.103 0.000 1.138 150 L CA -1.529 53.355 54.840 0.074 0.000 0.832 150 L CB 0.703 42.757 42.059 -0.008 0.000 1.124 150 L HN 0.176 nan 8.230 nan 0.000 0.454 151 P HA 0.105 nan 4.420 nan 0.000 0.274 151 P C 0.736 178.139 177.300 0.172 0.000 1.246 151 P CA -0.526 62.661 63.100 0.144 0.000 0.795 151 P CB 1.136 32.907 31.700 0.118 0.000 1.006 152 L N 0.672 121.973 121.223 0.129 0.000 2.349 152 L HA -0.176 4.164 4.340 0.000 0.000 0.220 152 L C 1.746 178.798 176.870 0.302 0.000 1.130 152 L CA 1.236 56.176 54.840 0.166 0.000 0.791 152 L CB -0.958 41.189 42.059 0.146 0.000 0.918 152 L HN 0.497 nan 8.230 nan 0.000 0.444 153 N N 0.298 119.199 118.700 0.334 0.000 2.370 153 N HA -0.010 4.730 4.740 0.000 0.000 0.198 153 N C 0.306 175.933 175.510 0.196 0.000 1.156 153 N CA -0.202 53.096 53.050 0.413 0.000 0.839 153 N CB -0.241 38.517 38.487 0.452 0.000 0.989 153 N HN 0.184 nan 8.380 nan 0.000 0.468 154 L N 0.884 122.151 121.223 0.074 0.000 2.416 154 L HA 0.247 4.587 4.340 0.000 0.000 0.272 154 L C -0.540 176.162 176.870 -0.280 0.000 1.161 154 L CA -0.499 54.139 54.840 -0.338 0.000 0.845 154 L CB 0.100 41.974 42.059 -0.309 0.000 1.119 154 L HN 0.054 nan 8.230 nan 0.000 0.464 155 Y N 3.574 123.711 120.300 -0.272 0.000 2.319 155 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 155 Y C 0.870 176.668 175.900 -0.169 0.000 1.133 155 Y CA 0.500 58.497 58.100 -0.172 0.000 1.265 155 Y CB 1.359 39.740 38.460 -0.131 0.000 1.218 155 Y HN 0.737 nan 8.280 nan 0.000 0.508 156 T N 3.826 118.397 114.554 0.027 0.000 2.907 156 T HA 0.667 5.017 4.350 0.000 0.000 0.290 156 T C -0.978 173.739 174.700 0.028 0.000 1.066 156 T CA -0.848 61.254 62.100 0.003 0.000 1.012 156 T CB 0.970 69.798 68.868 -0.067 0.000 1.184 156 T HN 0.643 nan 8.240 nan 0.000 0.522 157 R N 0.933 121.481 120.500 0.081 0.000 2.725 157 R HA 0.713 5.053 4.340 0.000 0.000 0.277 157 R C -1.445 175.014 176.300 0.266 0.000 0.987 157 R CA -0.716 55.408 56.100 0.040 0.000 0.901 157 R CB 1.848 32.185 30.300 0.061 0.000 1.207 157 R HN 0.665 nan 8.270 nan 0.000 0.463 158 F N -0.809 119.145 119.950 0.007 0.000 2.693 158 F HA 0.587 5.114 4.527 -0.000 0.000 0.309 158 F C -1.676 174.179 175.800 0.091 0.000 1.129 158 F CA -1.339 56.756 58.000 0.157 0.000 0.948 158 F CB 0.998 40.141 39.000 0.237 0.000 1.315 158 F HN 0.193 nan 8.300 nan 0.000 0.447 159 F N 1.871 122.012 119.950 0.319 0.000 2.421 159 F HA 0.487 5.014 4.527 -0.000 0.000 0.337 159 F C -1.020 174.972 175.800 0.320 0.000 1.105 159 F CA -0.465 57.665 58.000 0.217 0.000 1.049 159 F CB 1.651 40.733 39.000 0.135 0.000 1.139 159 F HN 0.648 nan 8.300 nan 0.000 0.479 160 W N 3.921 125.281 121.300 0.100 0.000 2.647 160 W HA 0.526 5.186 4.660 0.000 0.000 0.328 160 W C -1.331 175.188 176.519 0.000 0.000 1.018 160 W CA -1.029 56.282 57.345 -0.056 0.000 1.245 160 W CB 1.740 31.163 29.460 -0.062 0.000 1.356 160 W HN 0.296 nan 8.180 nan 0.000 0.443 161 T N 5.353 119.759 114.554 -0.247 0.000 2.779 161 T HA 0.628 4.978 4.350 0.000 0.000 0.280 161 T C -1.327 173.025 174.700 -0.579 0.000 0.987 161 T CA -0.457 61.455 62.100 -0.313 0.000 0.966 161 T CB 1.356 70.135 68.868 -0.149 0.000 0.933 161 T HN 0.327 nan 8.240 nan 0.000 0.442 162 V N 5.162 124.727 119.914 -0.582 0.000 2.969 162 V HA 0.527 4.647 4.120 0.000 0.000 0.304 162 V C -1.035 174.895 176.094 -0.274 0.000 1.192 162 V CA -1.076 60.874 62.300 -0.584 0.000 0.962 162 V CB 2.140 33.247 31.823 -1.193 0.000 1.045 162 V HN 1.011 nan 8.190 nan 0.000 0.428 163 N N 4.745 123.342 118.700 -0.172 0.000 2.434 163 N HA 0.427 5.167 4.740 0.000 0.000 0.266 163 N C 1.039 176.528 175.510 -0.036 0.000 1.223 163 N CA -0.012 53.006 53.050 -0.053 0.000 0.972 163 N CB 2.155 40.610 38.487 -0.053 0.000 1.207 163 N HN 0.818 nan 8.380 nan 0.000 0.525 164 A N 0.968 123.837 122.820 0.082 0.000 1.940 164 A HA -0.242 4.078 4.320 0.000 0.000 0.219 164 A C 2.336 179.859 177.584 -0.101 0.000 1.176 164 A CA 1.470 53.515 52.037 0.013 0.000 0.631 164 A CB -0.791 18.403 19.000 0.324 0.000 0.814 164 A HN 0.889 nan 8.150 nan 0.000 0.446 165 R N -0.582 119.941 120.500 0.038 0.000 2.070 165 R HA -0.125 4.215 4.340 0.000 0.000 0.233 165 R C 2.494 178.779 176.300 -0.024 0.000 1.137 165 R CA 1.888 58.012 56.100 0.040 0.000 0.945 165 R CB -0.478 29.895 30.300 0.122 0.000 0.845 165 R HN 0.474 nan 8.270 nan 0.000 0.430 166 S N 0.467 116.153 115.700 -0.023 0.000 2.399 166 S HA -0.121 4.349 4.470 0.000 0.000 0.231 166 S C 1.952 176.535 174.600 -0.029 0.000 1.022 166 S CA 1.143 59.349 58.200 0.010 0.000 0.983 166 S CB -0.266 62.936 63.200 0.004 0.000 0.803 166 S HN 0.461 nan 8.310 nan 0.000 0.480 167 L N 0.410 121.513 121.223 -0.200 0.000 2.083 167 L HA -0.028 4.312 4.340 0.000 0.000 0.209 167 L C 2.428 179.144 176.870 -0.255 0.000 1.083 167 L CA 1.536 56.193 54.840 -0.306 0.000 0.752 167 L CB -0.257 41.415 42.059 -0.646 0.000 0.899 167 L HN 0.412 nan 8.230 nan 0.000 0.433 168 M N -0.606 118.764 119.600 -0.384 0.000 2.229 168 M HA -0.190 4.290 4.480 0.000 0.000 0.264 168 M C 1.902 178.199 176.300 -0.004 0.000 1.063 168 M CA 1.720 56.739 55.300 -0.469 0.000 1.114 168 M CB -0.476 31.672 32.600 -0.753 0.000 1.387 168 M HN 0.358 nan 8.290 nan 0.000 0.420 169 N N 0.755 119.497 118.700 0.069 0.000 2.142 169 N HA -0.184 4.556 4.740 0.000 0.000 0.186 169 N C 1.511 177.149 175.510 0.213 0.000 1.023 169 N CA 1.267 54.421 53.050 0.174 0.000 0.852 169 N CB -0.223 38.375 38.487 0.185 0.000 0.998 169 N HN 0.252 nan 8.380 nan 0.000 0.424 170 F N 1.000 120.949 119.950 -0.001 0.000 2.095 170 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 170 F C 1.803 177.557 175.800 -0.077 0.000 1.104 170 F CA 1.382 59.275 58.000 -0.178 0.000 1.232 170 F CB -0.367 38.477 39.000 -0.260 0.000 0.987 170 F HN 0.069 nan 8.300 nan 0.000 0.475 171 L N 0.145 121.412 121.223 0.075 0.000 2.131 171 L HA -0.240 4.100 4.340 0.000 0.000 0.210 171 L C 2.203 179.208 176.870 0.226 0.000 1.092 171 L CA 1.072 55.977 54.840 0.108 0.000 0.759 171 L CB -0.908 41.340 42.059 0.316 0.000 0.903 171 L HN 0.187 nan 8.230 nan 0.000 0.435 172 N N 0.197 119.068 118.700 0.285 0.000 2.223 172 N HA -0.133 4.607 4.740 0.000 0.000 0.185 172 N C 1.857 177.392 175.510 0.041 0.000 1.016 172 N CA 1.303 54.466 53.050 0.188 0.000 0.863 172 N CB -0.092 38.498 38.487 0.172 0.000 0.983 172 N HN 0.343 nan 8.380 nan 0.000 0.429 173 L N -0.052 121.170 121.223 -0.001 0.000 2.221 173 L HA 0.102 4.442 4.340 0.000 0.000 0.202 173 L C 2.021 178.803 176.870 -0.147 0.000 1.074 173 L CA 0.491 55.304 54.840 -0.045 0.000 0.795 173 L CB -0.020 42.059 42.059 0.033 0.000 0.960 173 L HN -0.068 nan 8.230 nan 0.000 0.458 174 R N 0.624 120.902 120.500 -0.371 0.000 2.189 174 R HA 0.227 4.567 4.340 0.000 0.000 0.203 174 R C 1.128 177.263 176.300 -0.274 0.000 1.012 174 R CA 0.674 56.493 56.100 -0.468 0.000 1.015 174 R CB -0.478 29.177 30.300 -1.075 0.000 0.938 174 R HN 0.133 nan 8.270 nan 0.000 0.472 175 A N 1.928 124.659 122.820 -0.148 0.000 3.118 175 A HA 0.217 4.537 4.320 0.000 0.000 0.256 175 A C -0.906 176.741 177.584 0.105 0.000 1.667 175 A CA -0.192 51.858 52.037 0.021 0.000 1.338 175 A CB -0.612 18.479 19.000 0.153 0.000 1.127 175 A HN 0.123 nan 8.150 nan 0.000 0.634 176 D N -1.178 119.229 120.400 0.013 0.000 2.859 176 D HA 0.323 4.963 4.640 0.000 0.000 0.223 176 D C 1.209 177.498 176.300 -0.018 0.000 1.218 176 D CA 0.219 54.226 54.000 0.011 0.000 0.850 176 D CB 1.551 42.362 40.800 0.019 0.000 1.656 176 D HN 0.083 nan 8.370 nan 0.000 0.484 177 S N 1.757 117.406 115.700 -0.084 0.000 2.465 177 S HA -0.210 4.260 4.470 0.000 0.000 0.241 177 S C 1.298 175.794 174.600 -0.173 0.000 1.000 177 S CA 0.848 58.968 58.200 -0.134 0.000 0.964 177 S CB -0.360 62.712 63.200 -0.212 0.000 0.763 177 S HN 0.585 nan 8.310 nan 0.000 0.512 178 H N 1.442 120.525 119.070 0.021 0.000 2.535 178 H HA 0.457 5.013 4.556 0.000 0.000 0.273 178 H C 1.325 176.669 175.328 0.025 0.000 0.983 178 H CA 0.592 56.653 56.048 0.022 0.000 1.238 178 H CB -0.447 29.315 29.762 -0.000 0.000 1.412 178 H HN 0.596 nan 8.280 nan 0.000 0.562 179 A N 1.140 124.019 122.820 0.098 0.000 2.313 179 A HA 0.156 4.476 4.320 0.000 0.000 0.261 179 A C 0.514 178.147 177.584 0.082 0.000 1.090 179 A CA -0.406 51.663 52.037 0.054 0.000 0.807 179 A CB 0.508 19.493 19.000 -0.025 0.000 1.055 179 A HN 0.344 nan 8.150 nan 0.000 0.492 180 Q N 0.005 119.862 119.800 0.095 0.000 2.330 180 Q HA -0.010 4.330 4.340 0.000 0.000 0.279 180 Q C 0.615 176.727 176.000 0.187 0.000 1.024 180 Q CA 0.110 56.014 55.803 0.168 0.000 0.900 180 Q CB 0.303 29.161 28.738 0.199 0.000 1.221 180 Q HN 0.808 nan 8.270 nan 0.000 0.396 181 W N 4.312 125.665 121.300 0.088 0.000 2.304 181 W HA -0.294 4.366 4.660 0.000 0.000 0.315 181 W C 1.214 177.786 176.519 0.088 0.000 1.233 181 W CA 2.098 59.492 57.345 0.083 0.000 1.261 181 W CB 0.150 29.672 29.460 0.103 0.000 1.150 181 W HN 0.834 nan 8.180 nan 0.000 0.494 182 E N 0.174 120.505 120.200 0.218 0.000 2.070 182 E HA -0.269 4.081 4.350 0.000 0.000 0.197 182 E C 2.165 178.702 176.600 -0.106 0.000 1.004 182 E CA 2.176 58.556 56.400 -0.034 0.000 0.805 182 E CB -0.845 28.966 29.700 0.185 0.000 0.744 182 E HN 0.480 nan 8.360 nan 0.000 0.451 183 I N 0.334 120.882 120.570 -0.036 0.000 2.676 183 I HA -0.259 3.911 4.170 0.000 0.000 0.259 183 I C 1.818 177.842 176.117 -0.155 0.000 1.194 183 I CA 0.842 62.108 61.300 -0.058 0.000 1.473 183 I CB 0.041 37.971 38.000 -0.118 0.000 1.096 183 I HN 0.154 nan 8.210 nan 0.000 0.443 184 Q N 0.083 119.756 119.800 -0.212 0.000 2.084 184 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 184 Q C 2.127 177.952 176.000 -0.292 0.000 0.978 184 Q CA 1.375 57.034 55.803 -0.240 0.000 0.844 184 Q CB -0.108 28.493 28.738 -0.228 0.000 0.898 184 Q HN 0.525 nan 8.270 nan 0.000 0.426 185 Q N -0.244 119.277 119.800 -0.465 0.000 2.096 185 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 185 Q C 1.843 177.647 176.000 -0.326 0.000 0.982 185 Q CA 1.592 57.103 55.803 -0.486 0.000 0.850 185 Q CB -0.529 27.763 28.738 -0.743 0.000 0.901 185 Q HN 0.540 nan 8.270 nan 0.000 0.422 186 Y N 0.558 120.723 120.300 -0.226 0.000 2.242 186 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 186 Y C 2.411 178.227 175.900 -0.139 0.000 1.137 186 Y CA 1.061 59.094 58.100 -0.111 0.000 1.181 186 Y CB -0.421 38.043 38.460 0.006 0.000 0.989 186 Y HN 0.145 nan 8.280 nan 0.000 0.527 187 A N -0.087 122.693 122.820 -0.067 0.000 1.930 187 A HA -0.130 4.190 4.320 0.000 0.000 0.217 187 A C 2.169 179.736 177.584 -0.029 0.000 1.175 187 A CA 1.335 53.329 52.037 -0.071 0.000 0.627 187 A CB -0.980 17.867 19.000 -0.254 0.000 0.815 187 A HN 0.478 nan 8.150 nan 0.000 0.443 188 L N -0.880 120.300 121.223 -0.071 0.000 2.093 188 L HA -0.179 4.161 4.340 0.000 0.000 0.208 188 L C 3.084 179.927 176.870 -0.045 0.000 1.085 188 L CA 1.022 55.832 54.840 -0.051 0.000 0.755 188 L CB -0.566 41.445 42.059 -0.081 0.000 0.904 188 L HN 0.433 nan 8.230 nan 0.000 0.435 189 A N 0.274 123.056 122.820 -0.063 0.000 1.898 189 A HA -0.167 4.153 4.320 0.000 0.000 0.216 189 A C 2.190 179.760 177.584 -0.023 0.000 1.181 189 A CA 1.265 53.275 52.037 -0.045 0.000 0.620 189 A CB -0.468 18.497 19.000 -0.058 0.000 0.819 189 A HN 0.250 nan 8.150 nan 0.000 0.442 190 I N 0.106 120.655 120.570 -0.035 0.000 2.208 190 I HA -0.264 3.906 4.170 0.000 0.000 0.245 190 I C 2.930 179.042 176.117 -0.009 0.000 1.097 190 I CA 1.537 62.778 61.300 -0.100 0.000 1.363 190 I CB -1.556 36.378 38.000 -0.109 0.000 1.051 190 I HN 0.376 nan 8.210 nan 0.000 0.413 191 A N 0.357 123.196 122.820 0.032 0.000 1.933 191 A HA -0.210 4.110 4.320 0.000 0.000 0.218 191 A C 2.425 179.891 177.584 -0.198 0.000 1.175 191 A CA 1.276 53.349 52.037 0.058 0.000 0.628 191 A CB -0.460 18.628 19.000 0.148 0.000 0.814 191 A HN 0.198 nan 8.150 nan 0.000 0.444 192 R N 0.061 120.479 120.500 -0.136 0.000 2.075 192 R HA -0.002 4.338 4.340 0.000 0.000 0.232 192 R C 1.884 178.103 176.300 -0.135 0.000 1.126 192 R CA 1.528 57.525 56.100 -0.173 0.000 0.963 192 R CB -0.761 29.491 30.300 -0.080 0.000 0.858 192 R HN 0.654 nan 8.270 nan 0.000 0.435 193 I N -0.136 120.426 120.570 -0.013 0.000 2.286 193 I HA -0.253 3.917 4.170 0.000 0.000 0.245 193 I C 2.169 178.342 176.117 0.093 0.000 1.104 193 I CA 0.739 62.087 61.300 0.080 0.000 1.397 193 I CB -0.391 37.757 38.000 0.246 0.000 1.072 193 I HN 0.020 nan 8.210 nan 0.000 0.417 194 F N 2.375 122.222 119.950 -0.173 0.000 2.095 194 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 194 F C 2.524 178.215 175.800 -0.181 0.000 1.104 194 F CA 1.821 59.700 58.000 -0.202 0.000 1.232 194 F CB -0.579 38.287 39.000 -0.225 0.000 0.987 194 F HN -0.099 nan 8.300 nan 0.000 0.475 195 K N 0.091 120.104 120.400 -0.644 0.000 2.032 195 K HA -0.293 4.027 4.320 0.000 0.000 0.209 195 K C 2.154 178.554 176.600 -0.333 0.000 1.048 195 K CA 1.974 57.745 56.287 -0.860 0.000 0.927 195 K CB -0.383 31.378 32.500 -1.231 0.000 0.712 195 K HN 0.259 nan 8.250 nan 0.000 0.441 196 E N 0.643 120.721 120.200 -0.204 0.000 2.110 196 E HA -0.156 4.194 4.350 0.000 0.000 0.193 196 E C 1.536 178.110 176.600 -0.044 0.000 0.988 196 E CA 1.525 57.873 56.400 -0.086 0.000 0.804 196 E CB 0.186 29.865 29.700 -0.034 0.000 0.745 196 E HN 0.156 nan 8.360 nan 0.000 0.458 197 K N -1.097 119.317 120.400 0.023 0.000 2.262 197 K HA 0.138 4.458 4.320 0.000 0.000 0.200 197 K C 0.187 176.791 176.600 0.008 0.000 1.049 197 K CA 0.392 56.713 56.287 0.057 0.000 0.979 197 K CB 0.380 33.025 32.500 0.241 0.000 0.773 197 K HN 0.100 nan 8.250 nan 0.000 0.474 198 C N 1.831 121.110 119.300 -0.035 0.000 3.495 198 C HA 0.274 4.734 4.460 0.000 0.000 0.201 198 C C -1.795 173.113 174.990 -0.137 0.000 1.408 198 C CA -1.259 57.712 59.018 -0.080 0.000 1.367 198 C CB 0.826 28.589 27.740 0.038 0.000 1.845 198 C HN 0.138 nan 8.230 nan 0.000 0.500 199 P HA -0.153 nan 4.420 nan 0.000 0.215 199 P C 1.436 178.871 177.300 0.225 0.000 1.163 199 P CA 1.866 64.986 63.100 0.032 0.000 0.894 199 P CB 0.048 31.749 31.700 0.002 0.000 0.791 200 W N -0.524 120.799 121.300 0.038 0.000 2.355 200 W HA -0.080 4.580 4.660 0.000 0.000 0.309 200 W C 2.472 179.027 176.519 0.061 0.000 1.206 200 W CA 1.395 58.776 57.345 0.060 0.000 1.284 200 W CB -2.431 27.082 29.460 0.089 0.000 1.145 200 W HN -0.023 nan 8.180 nan 0.000 0.502 201 T N 0.673 115.412 114.554 0.308 0.000 2.708 201 T HA -0.229 4.121 4.350 0.000 0.000 0.266 201 T C 1.595 176.309 174.700 0.023 0.000 1.037 201 T CA 1.640 63.855 62.100 0.192 0.000 1.146 201 T CB -0.821 68.188 68.868 0.236 0.000 0.865 201 T HN -0.000 nan 8.240 nan 0.000 0.435 202 F N 1.832 121.599 119.950 -0.305 0.000 2.069 202 F HA -0.087 4.440 4.527 0.000 0.000 0.298 202 F C 2.472 178.255 175.800 -0.029 0.000 1.113 202 F CA 1.755 59.566 58.000 -0.314 0.000 1.214 202 F CB -0.377 38.322 39.000 -0.502 0.000 0.978 202 F HN 0.167 nan 8.300 nan 0.000 0.474 203 E N 0.013 120.199 120.200 -0.023 0.000 2.058 203 E HA -0.250 4.100 4.350 0.000 0.000 0.194 203 E C 2.274 178.741 176.600 -0.223 0.000 0.997 203 E CA 1.217 57.546 56.400 -0.117 0.000 0.801 203 E CB -0.397 29.325 29.700 0.037 0.000 0.746 203 E HN 0.466 nan 8.360 nan 0.000 0.450 204 A N 0.507 123.265 122.820 -0.103 0.000 1.933 204 A HA -0.188 4.132 4.320 0.000 0.000 0.218 204 A C 1.987 179.475 177.584 -0.161 0.000 1.175 204 A CA 1.363 53.320 52.037 -0.133 0.000 0.628 204 A CB -0.863 18.191 19.000 0.090 0.000 0.814 204 A HN 0.516 nan 8.150 nan 0.000 0.444 205 F N 0.704 120.499 119.950 -0.259 0.000 2.069 205 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 205 F C 1.922 177.564 175.800 -0.264 0.000 1.113 205 F CA 1.741 59.605 58.000 -0.228 0.000 1.214 205 F CB -0.471 38.413 39.000 -0.193 0.000 0.978 205 F HN 0.137 nan 8.300 nan 0.000 0.474 206 L N -0.037 120.834 121.223 -0.587 0.000 2.079 206 L HA -0.237 4.103 4.340 0.000 0.000 0.210 206 L C 2.463 179.074 176.870 -0.433 0.000 1.081 206 L CA 1.644 56.105 54.840 -0.632 0.000 0.752 206 L CB -0.632 41.038 42.059 -0.648 0.000 0.896 206 L HN 0.180 nan 8.230 nan 0.000 0.433 207 K N -1.146 118.944 120.400 -0.516 0.000 2.186 207 K HA -0.061 4.259 4.320 0.000 0.000 0.202 207 K C 1.389 177.679 176.600 -0.517 0.000 1.052 207 K CA 1.128 57.039 56.287 -0.626 0.000 0.965 207 K CB 0.201 32.078 32.500 -1.039 0.000 0.746 207 K HN 0.338 nan 8.250 nan 0.000 0.457 208 Y N -2.204 118.017 120.300 -0.132 0.000 2.471 208 Y HA 0.297 4.847 4.550 0.000 0.000 0.249 208 Y C 1.443 177.270 175.900 -0.121 0.000 1.116 208 Y CA -0.298 57.734 58.100 -0.114 0.000 1.240 208 Y CB 1.063 39.465 38.460 -0.098 0.000 1.251 208 Y HN -0.005 nan 8.280 nan 0.000 0.527 209 A N -1.216 121.553 122.820 -0.084 0.000 2.027 209 A HA 0.081 4.401 4.320 0.000 0.000 0.196 209 A C -0.265 177.146 177.584 -0.288 0.000 1.573 209 A CA -0.243 51.741 52.037 -0.088 0.000 1.097 209 A CB -0.438 18.631 19.000 0.115 0.000 1.196 209 A HN 0.252 nan 8.150 nan 0.000 0.462 210 Y N 2.924 122.668 120.300 -0.926 0.000 2.802 210 Y HA 0.077 4.627 4.550 -0.000 0.000 0.333 210 Y C 0.991 176.665 175.900 -0.376 0.000 1.244 210 Y CA 0.621 58.139 58.100 -0.971 0.000 1.558 210 Y CB 0.425 38.242 38.460 -1.073 0.000 1.233 210 Y HN 0.223 nan 8.280 nan 0.000 0.547 211 K N 4.294 124.341 120.400 -0.589 0.000 2.356 211 K HA 0.164 4.484 4.320 0.000 0.000 0.195 211 K C 1.250 177.438 176.600 -0.687 0.000 1.037 211 K CA 0.430 56.426 56.287 -0.486 0.000 1.014 211 K CB 0.225 32.597 32.500 -0.213 0.000 0.815 211 K HN 0.830 nan 8.250 nan 0.000 0.507 212 G N 2.074 110.114 108.800 -1.266 0.000 2.570 212 G HA2 -0.010 3.950 3.960 0.000 0.000 0.276 212 G HA3 -0.010 3.950 3.960 0.000 0.000 0.276 212 G C -0.113 174.408 174.900 -0.632 0.000 1.346 212 G CA -0.021 44.578 45.100 -0.835 0.000 1.034 212 G HN 0.303 nan 8.290 nan 0.000 0.512 213 D N -2.742 117.569 120.400 -0.147 0.000 2.582 213 D HA 0.054 4.694 4.640 0.000 0.000 0.246 213 D C 1.098 177.458 176.300 0.100 0.000 1.334 213 D CA -0.173 53.820 54.000 -0.012 0.000 0.805 213 D CB -0.157 40.614 40.800 -0.048 0.000 1.087 213 D HN 0.455 nan 8.370 nan 0.000 0.499 214 I N -3.223 117.473 120.570 0.209 0.000 4.240 214 I HA 0.354 4.524 4.170 0.000 0.000 0.331 214 I C -0.105 176.088 176.117 0.126 0.000 1.381 214 I CA -0.441 60.942 61.300 0.138 0.000 1.136 214 I CB 0.369 38.422 38.000 0.088 0.000 1.137 214 I HN -0.155 nan 8.210 nan 0.000 0.411 215 L N 0.000 121.318 121.223 0.158 0.000 2.949 215 L HA 0.000 4.340 4.340 0.000 0.000 0.249 215 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 215 L CB 0.000 41.742 42.059 -0.529 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502