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 2z6y_1_C DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHSE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.030 0.000 1.182 3 V CA 0.000 62.331 62.300 0.052 0.000 1.235 3 V CB 0.000 31.841 31.823 0.030 0.000 1.184 4 I N 6.957 127.571 120.570 0.074 0.000 2.439 4 I HA 0.492 4.662 4.170 0.000 0.000 0.283 4 I C 0.024 176.246 176.117 0.176 0.000 1.023 4 I CA -0.633 60.700 61.300 0.054 0.000 1.100 4 I CB 1.883 39.901 38.000 0.031 0.000 1.238 4 I HN 0.526 nan 8.210 nan 0.000 0.445 5 K N 6.309 126.775 120.400 0.109 0.000 2.090 5 K HA 0.378 4.698 4.320 0.000 0.000 0.249 5 K C -1.790 174.963 176.600 0.255 0.000 0.995 5 K CA -1.493 54.891 56.287 0.161 0.000 0.914 5 K CB 0.711 33.253 32.500 0.071 0.000 1.057 5 K HN 0.166 nan 8.250 nan 0.000 0.462 6 P HA -0.151 nan 4.420 nan 0.000 0.217 6 P C -0.871 176.568 177.300 0.231 0.000 1.148 6 P CA 1.421 64.698 63.100 0.296 0.000 0.828 6 P CB 0.226 32.024 31.700 0.164 0.000 0.783 7 D N -1.384 119.113 120.400 0.161 0.000 2.505 7 D HA 0.393 5.033 4.640 0.000 0.000 0.249 7 D C -0.166 176.207 176.300 0.121 0.000 1.082 7 D CA -0.247 53.840 54.000 0.145 0.000 0.839 7 D CB 0.871 41.731 40.800 0.099 0.000 1.317 7 D HN -0.221 nan 8.370 nan 0.000 0.497 8 M N 1.234 120.944 119.600 0.183 0.000 2.658 8 M HA 0.492 4.972 4.480 0.000 0.000 0.295 8 M C -0.442 175.963 176.300 0.176 0.000 1.248 8 M CA -0.912 54.474 55.300 0.143 0.000 0.843 8 M CB 1.944 34.669 32.600 0.207 0.000 1.749 8 M HN 0.102 nan 8.290 nan 0.000 0.464 9 K N 1.276 121.726 120.400 0.084 0.000 2.238 9 K HA 0.851 5.171 4.320 0.000 0.000 0.239 9 K C -0.950 175.712 176.600 0.103 0.000 0.987 9 K CA -0.620 55.706 56.287 0.064 0.000 0.857 9 K CB 2.083 34.580 32.500 -0.004 0.000 1.154 9 K HN 0.653 nan 8.250 nan 0.000 0.439 10 I N 0.701 121.288 120.570 0.028 0.000 2.656 10 I HA 0.344 4.514 4.170 0.000 0.000 0.292 10 I C -0.641 175.398 176.117 -0.130 0.000 1.144 10 I CA -0.745 60.520 61.300 -0.057 0.000 1.038 10 I CB 2.547 40.503 38.000 -0.075 0.000 1.244 10 I HN 0.331 nan 8.210 nan 0.000 0.420 11 K N 6.314 126.591 120.400 -0.205 0.000 2.464 11 K HA 0.837 5.158 4.320 0.000 0.000 0.253 11 K C -2.020 174.473 176.600 -0.179 0.000 0.933 11 K CA -0.577 55.629 56.287 -0.135 0.000 0.801 11 K CB 2.622 35.080 32.500 -0.071 0.000 1.271 11 K HN 0.538 nan 8.250 nan 0.000 0.430 12 L N -0.291 120.894 121.223 -0.063 0.000 2.622 12 L HA 0.671 5.012 4.340 0.000 0.000 0.258 12 L C -1.616 175.320 176.870 0.109 0.000 0.996 12 L CA -0.832 54.037 54.840 0.050 0.000 0.858 12 L CB 1.927 44.087 42.059 0.168 0.000 1.449 12 L HN 0.684 nan 8.230 nan 0.000 0.411 13 R N 2.044 122.638 120.500 0.156 0.000 2.564 13 R HA 0.808 5.149 4.340 0.000 0.000 0.284 13 R C -1.789 174.617 176.300 0.178 0.000 1.031 13 R CA -0.704 55.483 56.100 0.144 0.000 0.904 13 R CB 1.910 32.262 30.300 0.087 0.000 1.199 13 R HN 1.014 nan 8.270 nan 0.000 0.443 14 M N 3.482 123.207 119.600 0.209 0.000 2.321 14 M HA 0.436 4.916 4.480 0.000 0.000 0.315 14 M C -1.516 174.807 176.300 0.038 0.000 1.052 14 M CA -0.348 55.057 55.300 0.175 0.000 0.936 14 M CB 2.035 34.835 32.600 0.334 0.000 1.639 14 M HN 0.641 nan 8.290 nan 0.000 0.433 15 E N 2.851 123.008 120.200 -0.072 0.000 2.248 15 E HA 0.796 5.147 4.350 0.000 0.000 0.267 15 E C -0.651 175.751 176.600 -0.330 0.000 0.877 15 E CA -0.821 55.453 56.400 -0.209 0.000 0.759 15 E CB 2.558 32.192 29.700 -0.109 0.000 1.182 15 E HN 0.956 nan 8.360 nan 0.000 0.418 16 G N 0.644 109.044 108.800 -0.667 0.000 2.490 16 G HA2 0.697 4.657 3.960 0.000 0.000 0.308 16 G HA3 0.697 4.657 3.960 0.000 0.000 0.308 16 G C -1.816 172.811 174.900 -0.455 0.000 1.286 16 G CA -0.084 44.722 45.100 -0.490 0.000 0.825 16 G HN 0.611 nan 8.290 nan 0.000 0.479 17 A N -1.510 121.346 122.820 0.059 0.000 2.604 17 A HA 0.798 5.118 4.320 0.000 0.000 0.295 17 A C -1.727 176.058 177.584 0.336 0.000 1.067 17 A CA -0.481 51.718 52.037 0.269 0.000 0.683 17 A CB 1.891 20.954 19.000 0.105 0.000 1.281 17 A HN 1.665 nan 8.150 nan 0.000 0.407 18 V N 2.289 122.355 119.914 0.254 0.000 2.482 18 V HA 0.412 4.532 4.120 0.000 0.000 0.295 18 V C -0.146 175.994 176.094 0.077 0.000 1.026 18 V CA -0.451 61.882 62.300 0.055 0.000 0.856 18 V CB 1.296 32.844 31.823 -0.458 0.000 1.001 18 V HN 1.037 nan 8.190 nan 0.000 0.424 19 N N 3.852 122.590 118.700 0.063 0.000 2.725 19 N HA -0.203 4.537 4.740 0.000 0.000 0.249 19 N C 1.140 176.511 175.510 -0.232 0.000 1.103 19 N CA 1.957 55.001 53.050 -0.009 0.000 0.707 19 N CB -1.125 37.409 38.487 0.078 0.000 1.043 19 N HN 1.559 nan 8.380 nan 0.000 0.553 20 G N -1.853 106.850 108.800 -0.163 0.000 2.179 20 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 20 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 20 G C -0.357 174.407 174.900 -0.227 0.000 0.977 20 G CA 0.477 45.444 45.100 -0.221 0.000 0.641 20 G HN 0.651 nan 8.290 nan 0.000 0.533 21 H N 1.645 120.801 119.070 0.143 0.000 2.597 21 H HA 0.397 4.953 4.556 0.000 0.000 0.303 21 H C -2.099 173.385 175.328 0.260 0.000 1.057 21 H CA -1.537 54.617 56.048 0.176 0.000 1.261 21 H CB 1.487 31.360 29.762 0.185 0.000 1.397 21 H HN 0.294 nan 8.280 nan 0.000 0.461 22 P HA 0.142 nan 4.420 nan 0.000 0.272 22 P C -0.582 176.922 177.300 0.340 0.000 1.223 22 P CA -0.091 63.140 63.100 0.219 0.000 0.784 22 P CB 0.890 32.652 31.700 0.103 0.000 0.923 23 F N -1.606 118.440 119.950 0.160 0.000 2.713 23 F HA 0.794 5.322 4.527 0.001 0.000 0.311 23 F C -2.116 173.765 175.800 0.134 0.000 1.141 23 F CA -1.391 56.701 58.000 0.153 0.000 0.939 23 F CB 0.832 39.956 39.000 0.206 0.000 1.325 23 F HN 0.525 nan 8.300 nan 0.000 0.453 24 A N 2.014 124.979 122.820 0.241 0.000 2.486 24 A HA 0.885 5.205 4.320 0.000 0.000 0.300 24 A C -1.688 176.069 177.584 0.288 0.000 1.048 24 A CA -0.757 51.362 52.037 0.136 0.000 0.696 24 A CB 1.450 20.493 19.000 0.071 0.000 1.278 24 A HN 0.849 nan 8.150 nan 0.000 0.405 25 I N 1.017 121.760 120.570 0.287 0.000 2.619 25 I HA 0.405 4.575 4.170 0.000 0.000 0.292 25 I C -0.589 175.647 176.117 0.199 0.000 1.100 25 I CA -0.312 61.160 61.300 0.286 0.000 1.043 25 I CB 2.560 40.824 38.000 0.440 0.000 1.239 25 I HN 0.738 nan 8.210 nan 0.000 0.420 26 E N 3.039 123.307 120.200 0.113 0.000 2.256 26 E HA 0.736 5.087 4.350 0.000 0.000 0.267 26 E C -0.605 175.994 176.600 -0.003 0.000 0.892 26 E CA -0.832 55.608 56.400 0.067 0.000 0.775 26 E CB 2.946 32.677 29.700 0.051 0.000 1.207 26 E HN 0.767 nan 8.360 nan 0.000 0.420 27 G N 0.307 109.094 108.800 -0.021 0.000 2.660 27 G HA2 0.591 4.552 3.960 0.000 0.000 0.294 27 G HA3 0.591 4.552 3.960 0.000 0.000 0.294 27 G C -1.382 173.482 174.900 -0.060 0.000 1.369 27 G CA -0.424 44.631 45.100 -0.075 0.000 0.912 27 G HN 0.288 nan 8.290 nan 0.000 0.479 28 V N -0.077 119.797 119.914 -0.067 0.000 2.760 28 V HA 0.950 5.071 4.120 0.000 0.000 0.309 28 V C 0.486 176.539 176.094 -0.069 0.000 1.077 28 V CA 0.308 62.571 62.300 -0.062 0.000 0.910 28 V CB 1.522 33.319 31.823 -0.044 0.000 1.008 28 V HN 1.430 nan 8.190 nan 0.000 0.424 29 G N 3.253 112.011 108.800 -0.070 0.000 2.634 29 G HA2 0.852 4.812 3.960 0.000 0.000 0.309 29 G HA3 0.852 4.812 3.960 0.000 0.000 0.309 29 G C -2.061 172.801 174.900 -0.064 0.000 1.299 29 G CA -0.400 44.651 45.100 -0.083 0.000 0.798 29 G HN 1.014 nan 8.290 nan 0.000 0.490 30 L N -2.893 118.273 121.223 -0.095 0.000 2.671 30 L HA 1.036 5.376 4.340 0.000 0.000 0.259 30 L C 0.111 176.910 176.870 -0.117 0.000 1.021 30 L CA -0.643 54.172 54.840 -0.042 0.000 0.871 30 L CB 1.051 43.102 42.059 -0.014 0.000 1.472 30 L HN 1.746 nan 8.230 nan 0.000 0.410 31 G N -0.257 108.560 108.800 0.027 0.000 2.488 31 G HA2 0.614 4.574 3.960 0.000 0.000 0.301 31 G HA3 0.614 4.574 3.960 0.000 0.000 0.301 31 G C -1.911 173.190 174.900 0.335 0.000 1.339 31 G CA -0.903 44.222 45.100 0.042 0.000 0.803 31 G HN 0.542 nan 8.290 nan 0.000 0.482 32 K N 1.184 121.808 120.400 0.373 0.000 2.575 32 K HA 0.326 4.646 4.320 0.000 0.000 0.236 32 K C -2.083 174.736 176.600 0.366 0.000 0.976 32 K CA -1.659 54.830 56.287 0.336 0.000 0.985 32 K CB 3.078 35.720 32.500 0.237 0.000 1.198 32 K HN 0.051 nan 8.250 nan 0.000 0.464 33 P HA -0.169 nan 4.420 nan 0.000 0.216 33 P C 0.461 177.641 177.300 -0.200 0.000 1.153 33 P CA 1.373 64.355 63.100 -0.197 0.000 0.858 33 P CB 0.133 31.504 31.700 -0.548 0.000 0.789 34 F N -0.988 119.036 119.950 0.123 0.000 2.710 34 F HA 0.011 4.539 4.527 0.000 0.000 0.298 34 F C 1.993 177.875 175.800 0.136 0.000 1.137 34 F CA 0.631 58.702 58.000 0.118 0.000 1.444 34 F CB -0.365 38.689 39.000 0.091 0.000 1.111 34 F HN -0.123 nan 8.300 nan 0.000 0.580 35 E N -0.221 120.158 120.200 0.299 0.000 2.452 35 E HA 0.155 4.506 4.350 0.000 0.000 0.197 35 E C 1.923 178.685 176.600 0.270 0.000 1.022 35 E CA 0.697 57.250 56.400 0.255 0.000 0.890 35 E CB -0.152 29.679 29.700 0.219 0.000 0.918 35 E HN 0.287 nan 8.360 nan 0.000 0.496 36 G N 1.885 110.840 108.800 0.259 0.000 2.160 36 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 36 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 36 G C 0.110 175.213 174.900 0.338 0.000 1.008 36 G CA 0.676 45.927 45.100 0.252 0.000 0.724 36 G HN 0.209 nan 8.290 nan 0.000 0.514 37 K N -0.127 120.461 120.400 0.313 0.000 2.318 37 K HA 0.681 5.001 4.320 0.000 0.000 0.249 37 K C 0.105 176.737 176.600 0.053 0.000 0.942 37 K CA -0.683 55.733 56.287 0.215 0.000 0.808 37 K CB 1.680 34.269 32.500 0.148 0.000 1.189 37 K HN 0.556 nan 8.250 nan 0.000 0.428 38 Q N -0.533 119.214 119.800 -0.089 0.000 2.472 38 Q HA 0.551 4.892 4.340 0.000 0.000 0.281 38 Q C -1.557 174.255 176.000 -0.313 0.000 0.997 38 Q CA -1.047 54.553 55.803 -0.337 0.000 0.828 38 Q CB 1.963 30.248 28.738 -0.756 0.000 1.443 38 Q HN 0.603 nan 8.270 nan 0.000 0.390 39 S N 1.421 116.889 115.700 -0.386 0.000 2.588 39 S HA 0.916 5.386 4.470 0.000 0.000 0.275 39 S C -0.602 173.828 174.600 -0.283 0.000 1.130 39 S CA -0.688 57.201 58.200 -0.518 0.000 0.855 39 S CB 1.838 64.482 63.200 -0.928 0.000 1.116 39 S HN 0.995 nan 8.310 nan 0.000 0.472 40 M N 0.044 119.531 119.600 -0.189 0.000 2.643 40 M HA 0.654 5.134 4.480 0.000 0.000 0.276 40 M C -2.563 173.697 176.300 -0.067 0.000 1.200 40 M CA -0.599 54.637 55.300 -0.107 0.000 0.863 40 M CB 1.571 34.124 32.600 -0.078 0.000 1.711 40 M HN 0.461 nan 8.290 nan 0.000 0.492 41 D N 2.118 122.476 120.400 -0.069 0.000 2.308 41 D HA 0.721 5.361 4.640 0.000 0.000 0.242 41 D C -1.314 174.933 176.300 -0.088 0.000 1.059 41 D CA -0.224 53.740 54.000 -0.059 0.000 0.830 41 D CB 2.153 42.927 40.800 -0.044 0.000 1.161 41 D HN 0.502 nan 8.370 nan 0.000 0.494 42 L N 2.201 123.364 121.223 -0.099 0.000 2.334 42 L HA 0.579 4.919 4.340 0.000 0.000 0.276 42 L C -0.248 176.601 176.870 -0.035 0.000 1.014 42 L CA -0.824 53.942 54.840 -0.124 0.000 0.815 42 L CB 1.389 43.309 42.059 -0.231 0.000 1.268 42 L HN 0.141 nan 8.230 nan 0.000 0.428 43 K N 1.797 122.197 120.400 0.000 0.000 2.471 43 K HA 0.482 4.802 4.320 0.000 0.000 0.252 43 K C -1.261 175.393 176.600 0.090 0.000 0.938 43 K CA -0.692 55.617 56.287 0.036 0.000 0.796 43 K CB 2.620 35.130 32.500 0.017 0.000 1.161 43 K HN 0.173 nan 8.250 nan 0.000 0.425 44 V N 4.590 124.574 119.914 0.117 0.000 2.521 44 V HA 0.014 4.134 4.120 0.000 0.000 0.286 44 V C 0.758 176.921 176.094 0.114 0.000 1.034 44 V CA 0.224 62.616 62.300 0.152 0.000 1.045 44 V CB 0.784 32.692 31.823 0.141 0.000 0.974 44 V HN 0.728 nan 8.190 nan 0.000 0.480 45 K N 3.039 123.516 120.400 0.128 0.000 2.350 45 K HA 0.346 4.666 4.320 0.000 0.000 0.196 45 K C 0.357 177.015 176.600 0.096 0.000 1.084 45 K CA 0.379 56.723 56.287 0.094 0.000 0.967 45 K CB 0.828 33.378 32.500 0.083 0.000 0.950 45 K HN 0.696 nan 8.250 nan 0.000 0.512 46 E N -0.677 119.602 120.200 0.133 0.000 2.367 46 E HA 0.447 4.797 4.350 0.000 0.000 0.273 46 E C -0.347 176.364 176.600 0.184 0.000 0.903 46 E CA -0.420 56.059 56.400 0.130 0.000 0.764 46 E CB 2.095 31.861 29.700 0.111 0.000 1.252 46 E HN 0.183 nan 8.360 nan 0.000 0.446 47 G N 1.393 110.285 108.800 0.152 0.000 2.153 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 47 G C 0.442 175.410 174.900 0.114 0.000 0.994 47 G CA 0.017 45.220 45.100 0.172 0.000 0.698 47 G HN 0.708 nan 8.290 nan 0.000 0.521 48 G N 0.256 109.104 108.800 0.080 0.000 2.476 48 G HA2 0.651 4.611 3.960 0.000 0.000 0.269 48 G HA3 0.651 4.611 3.960 0.000 0.000 0.269 48 G C -1.102 173.804 174.900 0.010 0.000 1.195 48 G CA -0.280 44.839 45.100 0.032 0.000 0.843 48 G HN 0.383 nan 8.290 nan 0.000 0.545 49 P HA 0.280 nan 4.420 nan 0.000 0.284 49 P C -0.089 177.144 177.300 -0.112 0.000 1.253 49 P CA -0.546 62.528 63.100 -0.042 0.000 0.800 49 P CB 1.413 33.093 31.700 -0.033 0.000 0.961 50 L N 4.951 126.046 121.223 -0.214 0.000 2.559 50 L HA 0.038 4.379 4.340 0.000 0.000 0.274 50 L C -1.031 175.556 176.870 -0.472 0.000 1.205 50 L CA -1.008 53.529 54.840 -0.506 0.000 0.907 50 L CB -0.013 41.493 42.059 -0.921 0.000 1.153 50 L HN 0.313 nan 8.230 nan 0.000 0.490 51 P HA 0.044 nan 4.420 nan 0.000 0.256 51 P C -0.643 176.605 177.300 -0.087 0.000 1.384 51 P CA 0.218 63.232 63.100 -0.143 0.000 0.879 51 P CB -0.153 31.537 31.700 -0.017 0.000 1.403 52 F N -2.292 117.541 119.950 -0.194 0.000 2.629 52 F HA 0.798 5.325 4.527 0.000 0.000 0.316 52 F C -0.535 175.078 175.800 -0.312 0.000 1.081 52 F CA -2.432 55.411 58.000 -0.261 0.000 0.954 52 F CB 0.393 39.208 39.000 -0.309 0.000 1.337 52 F HN -0.202 nan 8.300 nan 0.000 0.474 53 A N 1.365 124.140 122.820 -0.074 0.000 2.548 53 A HA 0.058 4.378 4.320 0.000 0.000 0.247 53 A C 0.319 177.839 177.584 -0.107 0.000 1.067 53 A CA -0.026 51.903 52.037 -0.181 0.000 0.757 53 A CB -0.777 18.121 19.000 -0.170 0.000 0.996 53 A HN 0.988 nan 8.150 nan 0.000 0.504 54 Y N 1.606 121.646 120.300 -0.434 0.000 2.352 54 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 54 Y C 1.621 177.511 175.900 -0.017 0.000 1.136 54 Y CA 2.257 60.182 58.100 -0.291 0.000 1.227 54 Y CB 0.203 38.380 38.460 -0.472 0.000 0.991 54 Y HN 0.798 nan 8.280 nan 0.000 0.545 55 D N 0.490 120.958 120.400 0.113 0.000 2.182 55 D HA -0.214 4.426 4.640 0.000 0.000 0.201 55 D C 2.115 178.674 176.300 0.431 0.000 0.986 55 D CA 1.787 55.926 54.000 0.231 0.000 0.847 55 D CB -0.481 40.254 40.800 -0.108 0.000 0.942 55 D HN 0.671 nan 8.370 nan 0.000 0.467 56 I N -2.047 118.678 120.570 0.258 0.000 2.700 56 I HA -0.150 4.021 4.170 0.000 0.000 0.261 56 I C 1.795 178.088 176.117 0.293 0.000 1.219 56 I CA 0.943 62.507 61.300 0.440 0.000 1.463 56 I CB -0.284 37.841 38.000 0.209 0.000 1.092 56 I HN -0.082 nan 8.210 nan 0.000 0.452 57 L N 1.017 122.230 121.223 -0.017 0.000 2.408 57 L HA 0.011 4.352 4.340 0.000 0.000 0.215 57 L C 2.836 179.598 176.870 -0.180 0.000 1.081 57 L CA 1.022 55.640 54.840 -0.370 0.000 0.840 57 L CB -0.791 40.866 42.059 -0.670 0.000 1.002 57 L HN 0.362 nan 8.230 nan 0.000 0.468 58 T N -2.386 112.312 114.554 0.240 0.000 2.653 58 T HA -0.284 4.067 4.350 0.000 0.000 0.268 58 T C 1.870 176.737 174.700 0.278 0.000 1.035 58 T CA 2.163 64.522 62.100 0.432 0.000 1.154 58 T CB -1.195 68.008 68.868 0.558 0.000 0.862 58 T HN 0.450 nan 8.240 nan 0.000 0.441 59 T N -0.407 114.239 114.554 0.154 0.000 3.051 59 T HA 0.075 4.425 4.350 0.000 0.000 0.269 59 T C 1.848 176.585 174.700 0.062 0.000 1.127 59 T CA 0.684 62.805 62.100 0.036 0.000 1.107 59 T CB -0.716 68.117 68.868 -0.057 0.000 0.898 59 T HN 0.305 nan 8.240 nan 0.000 0.517 60 V N 0.004 119.956 119.914 0.062 0.000 2.788 60 V HA 0.222 4.342 4.120 0.000 0.000 0.251 60 V C 1.096 177.289 176.094 0.166 0.000 1.068 60 V CA 0.385 62.781 62.300 0.160 0.000 1.090 60 V CB -0.735 31.108 31.823 0.033 0.000 0.710 60 V HN 0.356 nan 8.190 nan 0.000 0.467 66 R N 1.930 122.305 120.500 -0.208 0.000 2.357 66 R HA 0.168 4.508 4.340 0.000 0.000 0.202 66 R C 1.060 177.086 176.300 -0.456 0.000 1.047 66 R CA 0.704 56.425 56.100 -0.631 0.000 1.034 66 R CB -0.475 28.710 30.300 -1.858 0.000 0.875 66 R HN 0.491 nan 8.270 nan 0.000 0.473 67 V N -0.217 119.552 119.914 -0.242 0.000 2.515 67 V HA -0.137 3.984 4.120 0.000 0.000 0.250 67 V C 0.626 176.502 176.094 -0.363 0.000 1.058 67 V CA 1.216 63.344 62.300 -0.288 0.000 1.064 67 V CB -0.423 31.067 31.823 -0.555 0.000 0.675 67 V HN 0.146 nan 8.190 nan 0.000 0.461 68 F N 1.000 120.905 119.950 -0.076 0.000 2.626 68 F HA 0.591 5.118 4.527 0.000 0.000 0.353 68 F C 0.366 176.169 175.800 0.005 0.000 1.230 68 F CA 0.196 58.188 58.000 -0.013 0.000 1.298 68 F CB -0.049 38.975 39.000 0.039 0.000 1.670 68 F HN 0.063 nan 8.300 nan 0.000 0.633 69 A N 2.182 125.077 122.820 0.126 0.000 2.513 69 A HA 0.399 4.720 4.320 0.000 0.000 0.296 69 A C -0.895 176.774 177.584 0.141 0.000 1.052 69 A CA -1.038 51.054 52.037 0.091 0.000 0.714 69 A CB 1.073 20.114 19.000 0.067 0.000 1.279 69 A HN 0.359 nan 8.150 nan 0.000 0.397 70 K N 2.436 122.875 120.400 0.065 0.000 2.315 70 K HA 0.317 4.637 4.320 0.000 0.000 0.291 70 K C -1.559 175.064 176.600 0.039 0.000 1.074 70 K CA 0.244 56.595 56.287 0.106 0.000 0.936 70 K CB 0.028 32.583 32.500 0.092 0.000 1.049 70 K HN 0.618 nan 8.250 nan 0.000 0.471 71 Y N 6.126 126.469 120.300 0.071 0.000 2.342 71 Y HA 0.231 4.781 4.550 0.001 0.000 0.338 71 Y C -1.564 174.378 175.900 0.070 0.000 0.965 71 Y CA -1.921 56.211 58.100 0.054 0.000 1.159 71 Y CB 0.994 39.473 38.460 0.032 0.000 1.157 71 Y HN 0.631 nan 8.280 nan 0.000 0.486 72 P HA -0.036 nan 4.420 nan 0.000 0.270 72 P C 0.412 177.786 177.300 0.123 0.000 1.223 72 P CA -0.055 63.112 63.100 0.111 0.000 0.785 72 P CB 1.142 32.884 31.700 0.071 0.000 0.923 73 E N 1.381 121.638 120.200 0.095 0.000 2.209 73 E HA -0.215 4.135 4.350 0.000 0.000 0.196 73 E C 1.271 177.908 176.600 0.062 0.000 0.993 73 E CA 1.109 57.555 56.400 0.077 0.000 0.819 73 E CB -0.078 29.655 29.700 0.056 0.000 0.745 73 E HN 0.441 nan 8.360 nan 0.000 0.477 74 N N 0.466 119.202 118.700 0.060 0.000 2.322 74 N HA 0.000 4.741 4.740 0.000 0.000 0.194 74 N C 0.063 175.598 175.510 0.042 0.000 1.126 74 N CA 0.172 53.251 53.050 0.048 0.000 0.845 74 N CB 0.190 38.706 38.487 0.048 0.000 0.976 74 N HN 0.137 nan 8.380 nan 0.000 0.475 75 I N 0.976 121.579 120.570 0.053 0.000 2.465 75 I HA 0.229 4.399 4.170 0.000 0.000 0.291 75 I C -0.343 175.788 176.117 0.024 0.000 1.014 75 I CA -1.218 60.095 61.300 0.023 0.000 1.093 75 I CB 2.688 40.694 38.000 0.009 0.000 1.267 75 I HN -0.289 nan 8.210 nan 0.000 0.431 76 V N 4.767 124.649 119.914 -0.054 0.000 2.485 76 V HA -0.024 4.096 4.120 0.000 0.000 0.287 76 V C 0.252 176.219 176.094 -0.212 0.000 1.022 76 V CA 0.184 62.430 62.300 -0.090 0.000 1.067 76 V CB 0.670 32.449 31.823 -0.073 0.000 0.967 76 V HN 0.632 nan 8.190 nan 0.000 0.479 77 D N 3.914 124.139 120.400 -0.292 0.000 2.441 77 D HA 0.062 4.702 4.640 0.000 0.000 0.221 77 D C 0.573 176.612 176.300 -0.435 0.000 1.156 77 D CA -0.271 53.349 54.000 -0.633 0.000 0.896 77 D CB 0.564 41.049 40.800 -0.525 0.000 1.028 77 D HN 0.575 nan 8.370 nan 0.000 0.509 78 Y N 4.128 124.037 120.300 -0.652 0.000 2.224 78 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 78 Y C 1.154 176.565 175.900 -0.815 0.000 1.146 78 Y CA 1.734 59.389 58.100 -0.741 0.000 1.182 78 Y CB -0.096 37.760 38.460 -1.008 0.000 0.983 78 Y HN 0.353 nan 8.280 nan 0.000 0.524 79 F N 0.093 119.809 119.950 -0.390 0.000 2.098 79 F HA -0.056 4.471 4.527 0.000 0.000 0.294 79 F C 2.249 177.939 175.800 -0.185 0.000 1.107 79 F CA 1.402 59.132 58.000 -0.451 0.000 1.234 79 F CB -0.696 38.049 39.000 -0.426 0.000 1.002 79 F HN -0.219 nan 8.300 nan 0.000 0.472 80 K N 0.188 120.594 120.400 0.011 0.000 2.280 80 K HA -0.175 4.145 4.320 0.000 0.000 0.202 80 K C 1.976 178.625 176.600 0.082 0.000 1.047 80 K CA 1.060 57.394 56.287 0.079 0.000 0.942 80 K CB -0.300 32.169 32.500 -0.052 0.000 0.739 80 K HN 0.429 nan 8.250 nan 0.000 0.457 81 Q N 0.259 120.005 119.800 -0.090 0.000 2.119 81 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 81 Q C 2.204 178.112 176.000 -0.153 0.000 0.972 81 Q CA 1.674 57.398 55.803 -0.131 0.000 0.847 81 Q CB -0.006 28.585 28.738 -0.244 0.000 0.903 81 Q HN 0.354 nan 8.270 nan 0.000 0.433 82 S N -0.264 115.265 115.700 -0.284 0.000 2.440 82 S HA -0.105 4.365 4.470 0.000 0.000 0.238 82 S C 0.502 174.886 174.600 -0.360 0.000 1.010 82 S CA 0.393 58.356 58.200 -0.395 0.000 0.972 82 S CB -0.279 62.586 63.200 -0.558 0.000 0.774 82 S HN 0.104 nan 8.310 nan 0.000 0.501 83 F N 2.444 122.411 119.950 0.028 0.000 2.380 83 F HA 0.422 4.949 4.527 0.000 0.000 0.321 83 F C -0.788 175.033 175.800 0.035 0.000 1.103 83 F CA -2.266 55.780 58.000 0.076 0.000 1.067 83 F CB 0.424 39.511 39.000 0.145 0.000 1.265 83 F HN -0.131 nan 8.300 nan 0.000 0.517 84 P HA -0.142 nan 4.420 nan 0.000 0.222 84 P C 0.721 178.144 177.300 0.204 0.000 1.147 84 P CA 1.365 64.631 63.100 0.276 0.000 0.790 84 P CB 0.247 32.037 31.700 0.150 0.000 0.780 85 E N 0.279 120.507 120.200 0.046 0.000 2.070 85 E HA 0.054 4.404 4.350 0.000 0.000 0.197 85 E C 1.467 178.007 176.600 -0.100 0.000 1.004 85 E CA 1.607 57.995 56.400 -0.022 0.000 0.805 85 E CB -0.867 28.796 29.700 -0.063 0.000 0.744 85 E HN 0.417 nan 8.360 nan 0.000 0.451 86 G N -1.102 107.448 108.800 -0.417 0.000 2.548 86 G HA2 -0.041 3.919 3.960 0.000 0.000 0.208 86 G HA3 -0.041 3.919 3.960 0.000 0.000 0.208 86 G C -0.950 173.757 174.900 -0.322 0.000 1.308 86 G CA -0.419 44.227 45.100 -0.756 0.000 0.924 86 G HN 0.421 nan 8.290 nan 0.000 0.540 87 Y N -2.100 118.023 120.300 -0.295 0.000 2.750 87 Y HA 0.849 5.400 4.550 0.000 0.000 0.335 87 Y C -0.141 175.787 175.900 0.047 0.000 1.252 87 Y CA -0.406 57.642 58.100 -0.087 0.000 1.064 87 Y CB 0.884 39.333 38.460 -0.019 0.000 1.321 87 Y HN 1.996 nan 8.280 nan 0.000 0.451 88 S N 0.971 116.723 115.700 0.087 0.000 2.627 88 S HA 0.855 5.325 4.470 0.000 0.000 0.283 88 S C -1.563 173.180 174.600 0.239 0.000 1.127 88 S CA -0.605 57.549 58.200 -0.076 0.000 0.863 88 S CB 2.157 65.300 63.200 -0.095 0.000 1.121 88 S HN 1.473 nan 8.310 nan 0.000 0.479 89 W N 0.038 121.348 121.300 0.016 0.000 3.083 89 W HA 0.785 5.446 4.660 0.001 0.000 0.333 89 W C -1.538 174.915 176.519 -0.109 0.000 1.217 89 W CA -0.798 56.541 57.345 -0.010 0.000 1.170 89 W CB 0.879 30.355 29.460 0.027 0.000 1.437 89 W HN 0.738 nan 8.180 nan 0.000 0.557 90 E N 1.646 122.024 120.200 0.296 0.000 2.293 90 E HA 0.592 4.943 4.350 0.000 0.000 0.270 90 E C -1.196 175.481 176.600 0.127 0.000 0.879 90 E CA -1.057 55.438 56.400 0.158 0.000 0.756 90 E CB 3.548 33.256 29.700 0.013 0.000 1.208 90 E HN 0.387 nan 8.360 nan 0.000 0.428 91 R N 1.237 121.788 120.500 0.086 0.000 2.604 91 R HA 0.434 4.775 4.340 0.000 0.000 0.270 91 R C -1.722 174.484 176.300 -0.156 0.000 1.052 91 R CA -0.458 55.584 56.100 -0.095 0.000 0.902 91 R CB 2.127 32.308 30.300 -0.197 0.000 1.233 91 R HN 0.486 nan 8.270 nan 0.000 0.455 92 S N 4.021 119.602 115.700 -0.198 0.000 2.478 92 S HA 0.550 5.021 4.470 0.000 0.000 0.312 92 S C -0.760 173.692 174.600 -0.247 0.000 1.094 92 S CA -0.691 57.398 58.200 -0.184 0.000 1.081 92 S CB 0.799 63.928 63.200 -0.119 0.000 1.007 92 S HN 0.553 nan 8.310 nan 0.000 0.475 93 M N 5.091 124.538 119.600 -0.253 0.000 2.023 93 M HA 0.330 4.811 4.480 0.000 0.000 0.325 93 M C -0.221 176.008 176.300 -0.118 0.000 0.963 93 M CA -0.150 54.987 55.300 -0.273 0.000 0.928 93 M CB 1.135 33.490 32.600 -0.408 0.000 1.429 93 M HN 0.593 nan 8.290 nan 0.000 0.404 94 N N 2.886 121.518 118.700 -0.114 0.000 2.485 94 N HA 0.287 5.028 4.740 0.000 0.000 0.243 94 N C -1.542 173.895 175.510 -0.122 0.000 0.987 94 N CA -0.389 52.622 53.050 -0.064 0.000 0.940 94 N CB 0.831 39.292 38.487 -0.043 0.000 1.122 94 N HN 0.444 nan 8.380 nan 0.000 0.509 95 Y N 1.242 121.538 120.300 -0.007 0.000 2.304 95 Y HA 0.034 4.584 4.550 0.000 0.000 0.327 95 Y C 1.816 177.678 175.900 -0.064 0.000 1.209 95 Y CA -0.384 57.669 58.100 -0.080 0.000 1.299 95 Y CB 0.854 39.305 38.460 -0.015 0.000 1.249 95 Y HN 0.579 nan 8.280 nan 0.000 0.519 96 E N -0.122 120.096 120.200 0.031 0.000 2.333 96 E HA -0.198 4.152 4.350 0.000 0.000 0.198 96 E C 0.185 176.886 176.600 0.169 0.000 1.007 96 E CA 1.405 57.856 56.400 0.086 0.000 0.845 96 E CB -0.179 29.567 29.700 0.077 0.000 0.766 96 E HN 0.748 nan 8.360 nan 0.000 0.507 97 D N -0.461 120.111 120.400 0.288 0.000 2.388 97 D HA 0.130 4.770 4.640 0.000 0.000 0.221 97 D C 1.251 177.624 176.300 0.121 0.000 1.133 97 D CA 0.275 54.416 54.000 0.235 0.000 0.831 97 D CB 0.484 41.476 40.800 0.320 0.000 0.962 97 D HN 0.312 nan 8.370 nan 0.000 0.502 98 G N -0.536 108.310 108.800 0.076 0.000 2.234 98 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 98 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 98 G C 0.728 175.546 174.900 -0.136 0.000 0.997 98 G CA -0.098 44.993 45.100 -0.015 0.000 0.623 98 G HN 0.783 nan 8.290 nan 0.000 0.514 99 G N 0.139 108.798 108.800 -0.234 0.000 2.398 99 G HA2 0.510 4.470 3.960 0.000 0.000 0.246 99 G HA3 0.510 4.470 3.960 0.000 0.000 0.246 99 G C -0.171 174.451 174.900 -0.464 0.000 1.289 99 G CA 0.218 44.783 45.100 -0.891 0.000 0.869 99 G HN 0.833 nan 8.290 nan 0.000 0.543 100 I N 0.687 120.962 120.570 -0.493 0.000 2.569 100 I HA 0.275 4.446 4.170 0.000 0.000 0.290 100 I C -0.644 175.424 176.117 -0.080 0.000 1.088 100 I CA -0.687 60.538 61.300 -0.125 0.000 1.047 100 I CB 2.450 40.380 38.000 -0.117 0.000 1.237 100 I HN 0.339 nan 8.210 nan 0.000 0.421 101 C N 4.162 123.473 119.300 0.018 0.000 2.455 101 C HA 0.468 4.928 4.460 0.000 0.000 0.320 101 C C -0.066 174.758 174.990 -0.277 0.000 1.226 101 C CA -0.757 58.168 59.018 -0.154 0.000 1.569 101 C CB 1.017 28.717 27.740 -0.068 0.000 2.200 101 C HN 0.736 nan 8.230 nan 0.000 0.491 102 N N 0.868 119.342 118.700 -0.377 0.000 2.314 102 N HA 0.770 5.511 4.740 0.000 0.000 0.304 102 N C -0.825 174.473 175.510 -0.352 0.000 1.073 102 N CA -0.218 52.663 53.050 -0.281 0.000 0.822 102 N CB 1.750 40.118 38.487 -0.197 0.000 1.280 102 N HN 0.883 nan 8.380 nan 0.000 0.489 103 A N 0.770 123.480 122.820 -0.182 0.000 2.594 103 A HA 0.763 5.083 4.320 0.000 0.000 0.295 103 A C -0.773 176.774 177.584 -0.062 0.000 1.071 103 A CA -0.662 51.322 52.037 -0.088 0.000 0.685 103 A CB 1.505 20.564 19.000 0.098 0.000 1.285 103 A HN 0.550 nan 8.150 nan 0.000 0.405 104 T N -0.780 113.637 114.554 -0.229 0.000 2.903 104 T HA 0.763 5.113 4.350 0.000 0.000 0.299 104 T C -1.132 173.121 174.700 -0.746 0.000 1.093 104 T CA -0.777 61.073 62.100 -0.417 0.000 1.002 104 T CB 1.905 70.626 68.868 -0.245 0.000 1.127 104 T HN 0.901 nan 8.240 nan 0.000 0.488 105 N N 0.763 118.816 118.700 -1.078 0.000 2.425 105 N HA 0.380 5.120 4.740 0.000 0.000 0.289 105 N C -2.417 172.664 175.510 -0.714 0.000 1.074 105 N CA -0.408 52.027 53.050 -1.024 0.000 0.905 105 N CB 2.368 39.852 38.487 -1.671 0.000 1.586 105 N HN 0.813 nan 8.380 nan 0.000 0.490 106 D N 3.194 123.365 120.400 -0.382 0.000 2.349 106 D HA 0.432 5.072 4.640 0.000 0.000 0.232 106 D C -0.504 175.711 176.300 -0.141 0.000 1.071 106 D CA -0.230 53.627 54.000 -0.238 0.000 0.832 106 D CB 0.669 41.392 40.800 -0.129 0.000 1.086 106 D HN 0.486 nan 8.370 nan 0.000 0.504 107 I N 3.327 123.794 120.570 -0.173 0.000 2.354 107 I HA 0.330 4.500 4.170 0.000 0.000 0.292 107 I C 0.659 176.894 176.117 0.197 0.000 0.989 107 I CA -0.476 60.860 61.300 0.059 0.000 1.188 107 I CB 1.733 39.695 38.000 -0.064 0.000 1.342 107 I HN 0.355 nan 8.210 nan 0.000 0.457 108 T N 3.551 118.299 114.554 0.323 0.000 2.888 108 T HA 0.743 5.093 4.350 0.000 0.000 0.288 108 T C -0.889 174.062 174.700 0.418 0.000 1.063 108 T CA -0.869 61.422 62.100 0.317 0.000 1.010 108 T CB 2.173 71.144 68.868 0.171 0.000 1.214 108 T HN 0.295 nan 8.240 nan 0.000 0.533 109 L N 1.300 122.713 121.223 0.318 0.000 2.385 109 L HA 0.712 5.053 4.340 0.000 0.000 0.273 109 L C -1.592 175.314 176.870 0.059 0.000 0.990 109 L CA -0.312 54.629 54.840 0.169 0.000 0.821 109 L CB 1.839 44.013 42.059 0.192 0.000 1.279 109 L HN 0.882 nan 8.230 nan 0.000 0.412 110 D N 4.245 124.635 120.400 -0.018 0.000 2.438 110 D HA 0.571 5.211 4.640 0.000 0.000 0.257 110 D C 0.699 176.961 176.300 -0.063 0.000 1.148 110 D CA 0.749 54.736 54.000 -0.022 0.000 0.902 110 D CB 0.815 41.609 40.800 -0.010 0.000 1.062 110 D HN 0.907 nan 8.370 nan 0.000 0.518 111 G N 4.584 113.350 108.800 -0.056 0.000 2.574 111 G HA2 -0.333 3.628 3.960 0.000 0.000 0.301 111 G HA3 -0.333 3.628 3.960 0.000 0.000 0.301 111 G C 0.506 175.330 174.900 -0.128 0.000 1.166 111 G CA 0.623 45.682 45.100 -0.068 0.000 0.971 111 G HN 0.626 nan 8.290 nan 0.000 0.542 112 D N 0.161 120.483 120.400 -0.129 0.000 2.427 112 D HA 0.380 5.021 4.640 0.000 0.000 0.224 112 D C 0.329 176.488 176.300 -0.235 0.000 1.157 112 D CA 0.411 54.303 54.000 -0.180 0.000 0.828 112 D CB -0.258 40.484 40.800 -0.095 0.000 0.974 112 D HN 0.689 nan 8.370 nan 0.000 0.498 113 C N 1.125 120.280 119.300 -0.242 0.000 2.364 113 C HA 0.538 4.998 4.460 0.000 0.000 0.324 113 C C -0.839 174.018 174.990 -0.222 0.000 1.234 113 C CA -0.761 58.140 59.018 -0.194 0.000 1.417 113 C CB -0.656 27.032 27.740 -0.088 0.000 2.101 113 C HN 0.265 nan 8.230 nan 0.000 0.466 114 Y N 5.077 125.369 120.300 -0.013 0.000 2.309 114 Y HA 0.586 5.136 4.550 0.000 0.000 0.327 114 Y C 0.428 176.282 175.900 -0.076 0.000 1.172 114 Y CA -0.322 57.795 58.100 0.028 0.000 1.280 114 Y CB 0.645 39.208 38.460 0.171 0.000 1.234 114 Y HN 0.453 nan 8.280 nan 0.000 0.512 115 I N 3.483 124.167 120.570 0.189 0.000 2.436 115 I HA 0.263 4.434 4.170 0.000 0.000 0.289 115 I C -1.212 175.067 176.117 0.269 0.000 1.010 115 I CA -1.084 60.261 61.300 0.075 0.000 1.098 115 I CB 0.819 38.869 38.000 0.083 0.000 1.266 115 I HN 0.299 nan 8.210 nan 0.000 0.434 116 Y N 3.535 123.906 120.300 0.119 0.000 2.377 116 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 116 Y C 0.204 176.122 175.900 0.030 0.000 1.011 116 Y CA -1.711 56.429 58.100 0.067 0.000 1.093 116 Y CB 1.179 39.699 38.460 0.100 0.000 1.201 116 Y HN 0.503 nan 8.280 nan 0.000 0.455 117 E N 3.877 124.154 120.200 0.128 0.000 2.114 117 E HA 0.578 4.929 4.350 0.000 0.000 0.266 117 E C -1.504 175.076 176.600 -0.032 0.000 0.896 117 E CA -0.276 56.150 56.400 0.044 0.000 0.750 117 E CB 0.673 30.375 29.700 0.003 0.000 1.121 117 E HN 0.685 nan 8.360 nan 0.000 0.413 118 I N 3.721 124.292 120.570 0.002 0.000 2.474 118 I HA 0.431 4.601 4.170 0.000 0.000 0.294 118 I C -0.346 175.748 176.117 -0.038 0.000 1.005 118 I CA -0.967 60.299 61.300 -0.057 0.000 1.113 118 I CB 1.843 39.858 38.000 0.025 0.000 1.289 118 I HN 0.365 nan 8.210 nan 0.000 0.436 119 R N 5.829 126.284 120.500 -0.074 0.000 2.599 119 R HA 0.609 4.949 4.340 0.000 0.000 0.295 119 R C -2.037 174.280 176.300 0.028 0.000 0.963 119 R CA -0.506 55.568 56.100 -0.042 0.000 0.883 119 R CB 1.247 31.501 30.300 -0.077 0.000 1.171 119 R HN 0.488 nan 8.270 nan 0.000 0.450 120 F N 2.430 122.314 119.950 -0.110 0.000 2.561 120 F HA 0.483 5.011 4.527 0.000 0.000 0.313 120 F C -1.542 174.239 175.800 -0.031 0.000 1.126 120 F CA -0.481 57.492 58.000 -0.046 0.000 0.918 120 F CB 2.117 41.136 39.000 0.033 0.000 1.199 120 F HN 0.672 nan 8.300 nan 0.000 0.444 121 D N 3.494 123.632 120.400 -0.437 0.000 2.855 121 D HA 0.558 5.199 4.640 0.000 0.000 0.241 121 D C -0.771 175.329 176.300 -0.333 0.000 1.277 121 D CA -0.416 53.454 54.000 -0.216 0.000 0.918 121 D CB 2.111 42.833 40.800 -0.130 0.000 1.462 121 D HN 0.774 nan 8.370 nan 0.000 0.559 122 G N 0.542 109.289 108.800 -0.089 0.000 2.513 122 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 122 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 122 G C -0.580 174.384 174.900 0.108 0.000 1.277 122 G CA -0.797 44.339 45.100 0.059 0.000 0.955 122 G HN 0.500 nan 8.290 nan 0.000 0.484 123 V N -0.474 119.436 119.914 -0.007 0.000 3.160 123 V HA 0.690 4.811 4.120 0.000 0.000 0.310 123 V C 0.327 176.305 176.094 -0.194 0.000 1.181 123 V CA -1.178 61.096 62.300 -0.042 0.000 1.047 123 V CB 1.836 33.619 31.823 -0.067 0.000 1.068 123 V HN 0.753 nan 8.190 nan 0.000 0.441 124 N N -0.507 118.130 118.700 -0.105 0.000 2.725 124 N HA -0.192 4.548 4.740 0.000 0.000 0.249 124 N C -0.777 174.627 175.510 -0.178 0.000 1.103 124 N CA 1.120 54.093 53.050 -0.129 0.000 0.707 124 N CB -1.352 37.046 38.487 -0.148 0.000 1.043 124 N HN 0.730 nan 8.380 nan 0.000 0.553 125 F N 1.153 121.096 119.950 -0.012 0.000 2.445 125 F HA 0.313 4.840 4.527 0.000 0.000 0.359 125 F C -1.386 174.408 175.800 -0.010 0.000 1.101 125 F CA -1.788 56.201 58.000 -0.019 0.000 1.177 125 F CB 0.567 39.534 39.000 -0.056 0.000 1.110 125 F HN -0.136 nan 8.300 nan 0.000 0.522 126 P HA 0.092 nan 4.420 nan 0.000 0.269 126 P C 0.061 177.408 177.300 0.078 0.000 1.209 126 P CA 0.021 63.173 63.100 0.087 0.000 0.776 126 P CB 0.974 32.708 31.700 0.056 0.000 0.876 127 A N 3.207 126.061 122.820 0.057 0.000 1.972 127 A HA -0.196 4.125 4.320 0.000 0.000 0.219 127 A C 1.408 179.001 177.584 0.014 0.000 1.169 127 A CA 1.881 53.944 52.037 0.042 0.000 0.635 127 A CB -1.161 17.863 19.000 0.040 0.000 0.810 127 A HN 0.728 nan 8.150 nan 0.000 0.446 128 N N -0.413 118.291 118.700 0.007 0.000 2.268 128 N HA 0.262 5.003 4.740 0.000 0.000 0.204 128 N C 0.642 176.129 175.510 -0.038 0.000 1.124 128 N CA 0.516 53.558 53.050 -0.014 0.000 0.838 128 N CB -0.388 38.095 38.487 -0.008 0.000 0.994 128 N HN 0.259 nan 8.380 nan 0.000 0.489 129 G N 0.465 109.241 108.800 -0.039 0.000 2.580 129 G HA2 0.315 4.275 3.960 0.000 0.000 0.278 129 G HA3 0.315 4.275 3.960 0.000 0.000 0.278 129 G C -1.605 173.187 174.900 -0.180 0.000 1.212 129 G CA -1.389 43.650 45.100 -0.102 0.000 0.939 129 G HN -0.040 nan 8.290 nan 0.000 0.513 130 P HA -0.081 nan 4.420 nan 0.000 0.216 130 P C 1.981 179.114 177.300 -0.279 0.000 1.150 130 P CA 0.489 63.371 63.100 -0.364 0.000 0.837 130 P CB 0.165 31.468 31.700 -0.661 0.000 0.786 131 V N -1.039 118.703 119.914 -0.286 0.000 2.283 131 V HA -0.192 3.929 4.120 0.000 0.000 0.243 131 V C 2.203 178.179 176.094 -0.196 0.000 1.039 131 V CA 1.660 63.788 62.300 -0.286 0.000 1.016 131 V CB -1.036 30.452 31.823 -0.559 0.000 0.650 131 V HN 0.076 nan 8.190 nan 0.000 0.449 132 M N -0.506 119.015 119.600 -0.131 0.000 2.476 132 M HA -0.037 4.443 4.480 0.000 0.000 0.262 132 M C 1.823 178.090 176.300 -0.055 0.000 1.079 132 M CA 1.203 56.472 55.300 -0.052 0.000 1.104 132 M CB -1.021 31.584 32.600 0.009 0.000 1.409 132 M HN 0.423 nan 8.290 nan 0.000 0.467 133 Q N 0.106 119.855 119.800 -0.084 0.000 2.282 133 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 133 Q C -0.252 175.691 176.000 -0.095 0.000 0.878 133 Q CA -0.178 55.579 55.803 -0.077 0.000 0.944 133 Q CB 0.437 29.131 28.738 -0.073 0.000 1.100 133 Q HN 0.368 nan 8.270 nan 0.000 0.509 134 K N 0.752 121.078 120.400 -0.124 0.000 3.257 134 K HA -0.221 4.099 4.320 0.000 0.000 0.270 134 K C -0.019 176.505 176.600 -0.126 0.000 0.984 134 K CA 0.406 56.604 56.287 -0.149 0.000 0.739 134 K CB -0.838 31.569 32.500 -0.155 0.000 1.351 134 K HN 0.249 nan 8.250 nan 0.000 0.463 135 R N 0.444 120.865 120.500 -0.132 0.000 2.515 135 R HA 0.010 4.351 4.340 0.000 0.000 0.294 135 R C 0.578 176.809 176.300 -0.116 0.000 1.021 135 R CA 0.434 56.467 56.100 -0.112 0.000 1.081 135 R CB 0.472 30.703 30.300 -0.114 0.000 1.263 135 R HN 0.384 nan 8.270 nan 0.000 0.557 136 T N -3.450 111.026 114.554 -0.130 0.000 2.907 136 T HA 0.291 4.642 4.350 0.000 0.000 0.284 136 T C 1.169 175.815 174.700 -0.090 0.000 1.004 136 T CA -0.802 61.221 62.100 -0.128 0.000 1.063 136 T CB 2.159 70.924 68.868 -0.173 0.000 0.992 136 T HN -0.209 nan 8.240 nan 0.000 0.483 137 V N 1.760 121.629 119.914 -0.075 0.000 2.690 137 V HA 0.322 4.442 4.120 0.000 0.000 0.240 137 V C 0.695 176.796 176.094 0.011 0.000 1.078 137 V CA 1.204 63.493 62.300 -0.019 0.000 1.102 137 V CB -0.734 31.081 31.823 -0.014 0.000 0.800 137 V HN 1.166 nan 8.190 nan 0.000 0.479 138 K N -2.050 118.340 120.400 -0.017 0.000 2.809 138 K HA 0.172 4.492 4.320 0.000 0.000 0.293 138 K C -2.156 174.474 176.600 0.049 0.000 1.061 138 K CA -0.880 55.438 56.287 0.051 0.000 0.837 138 K CB 0.367 32.965 32.500 0.163 0.000 1.524 138 K HN -0.003 nan 8.250 nan 0.000 0.370 139 W N 1.673 123.082 121.300 0.183 0.000 2.316 139 W HA 0.299 4.960 4.660 0.000 0.000 0.321 139 W C 0.403 177.022 176.519 0.167 0.000 1.203 139 W CA -0.258 57.186 57.345 0.166 0.000 1.214 139 W CB 0.972 30.520 29.460 0.148 0.000 1.169 139 W HN 0.313 nan 8.180 nan 0.000 0.561 140 E N 2.589 123.027 120.200 0.398 0.000 2.371 140 E HA 0.219 4.569 4.350 0.000 0.000 0.257 140 E C -1.969 174.719 176.600 0.147 0.000 1.134 140 E CA -1.638 54.896 56.400 0.224 0.000 0.919 140 E CB -0.162 29.633 29.700 0.158 0.000 1.025 140 E HN 0.008 nan 8.360 nan 0.000 0.438 141 P HA 0.013 nan 4.420 nan 0.000 0.271 141 P C -0.609 176.689 177.300 -0.003 0.000 1.233 141 P CA 0.185 63.237 63.100 -0.080 0.000 0.789 141 P CB 0.613 32.144 31.700 -0.282 0.000 0.951 142 S N -1.352 114.367 115.700 0.030 0.000 2.671 142 S HA 0.684 5.154 4.470 0.000 0.000 0.277 142 S C -1.224 173.419 174.600 0.071 0.000 1.165 142 S CA -0.646 57.562 58.200 0.014 0.000 0.822 142 S CB 1.222 64.385 63.200 -0.062 0.000 1.150 142 S HN 0.222 nan 8.310 nan 0.000 0.479 143 T N 1.413 116.005 114.554 0.063 0.000 2.892 143 T HA 0.437 4.788 4.350 0.000 0.000 0.311 143 T C -0.773 174.001 174.700 0.123 0.000 1.033 143 T CA -0.435 61.737 62.100 0.120 0.000 0.991 143 T CB 1.017 69.949 68.868 0.107 0.000 0.981 143 T HN 0.722 nan 8.240 nan 0.000 0.457 144 E N 2.691 122.987 120.200 0.160 0.000 2.313 144 E HA 0.316 4.666 4.350 0.000 0.000 0.276 144 E C -0.715 175.903 176.600 0.030 0.000 1.031 144 E CA -0.720 55.738 56.400 0.096 0.000 0.857 144 E CB 0.557 30.349 29.700 0.153 0.000 1.040 144 E HN 0.127 nan 8.360 nan 0.000 0.408 145 K N 3.605 124.000 120.400 -0.008 0.000 2.240 145 K HA 0.365 4.685 4.320 0.000 0.000 0.271 145 K C -1.169 175.263 176.600 -0.280 0.000 1.018 145 K CA -0.382 55.798 56.287 -0.178 0.000 0.874 145 K CB 1.056 33.558 32.500 0.003 0.000 1.098 145 K HN 0.348 nan 8.250 nan 0.000 0.458 146 L N 4.712 125.534 121.223 -0.668 0.000 2.346 146 L HA 0.609 4.949 4.340 0.000 0.000 0.276 146 L C -0.989 175.546 176.870 -0.558 0.000 1.006 146 L CA -0.849 53.646 54.840 -0.574 0.000 0.817 146 L CB 0.883 42.488 42.059 -0.756 0.000 1.272 146 L HN 0.582 nan 8.230 nan 0.000 0.421 147 Y N 0.260 120.322 120.300 -0.396 0.000 2.592 147 Y HA 0.723 5.273 4.550 0.000 0.000 0.334 147 Y C -1.067 174.768 175.900 -0.109 0.000 1.136 147 Y CA -1.634 56.350 58.100 -0.193 0.000 1.042 147 Y CB 0.578 39.053 38.460 0.025 0.000 1.325 147 Y HN 0.180 nan 8.280 nan 0.000 0.457 148 V N 3.165 123.063 119.914 -0.027 0.000 2.686 148 V HA 0.554 4.674 4.120 0.000 0.000 0.295 148 V C -0.194 175.894 176.094 -0.010 0.000 1.055 148 V CA -0.136 62.105 62.300 -0.098 0.000 1.050 148 V CB 1.142 32.942 31.823 -0.038 0.000 0.984 148 V HN 0.779 nan 8.190 nan 0.000 0.482 149 R N 2.827 123.281 120.500 -0.077 0.000 2.510 149 R HA 0.357 4.698 4.340 0.000 0.000 0.287 149 R C -0.733 175.554 176.300 -0.022 0.000 1.084 149 R CA -0.365 55.732 56.100 -0.004 0.000 0.934 149 R CB 0.826 31.126 30.300 0.001 0.000 1.201 149 R HN 0.749 nan 8.270 nan 0.000 0.431 150 D N 3.808 124.210 120.400 0.003 0.000 2.701 150 D HA -0.201 4.439 4.640 0.000 0.000 0.235 150 D C 0.740 177.036 176.300 -0.007 0.000 1.155 150 D CA 2.199 56.199 54.000 -0.000 0.000 0.649 150 D CB -0.946 39.854 40.800 -0.000 0.000 1.050 150 D HN 1.064 nan 8.370 nan 0.000 0.425 151 G N -2.458 106.337 108.800 -0.009 0.000 2.234 151 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 151 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 151 G C 0.501 175.401 174.900 -0.001 0.000 0.987 151 G CA 1.106 46.206 45.100 -0.000 0.000 0.625 151 G HN 1.222 nan 8.290 nan 0.000 0.532 152 V N -2.204 117.684 119.914 -0.042 0.000 3.166 152 V HA 0.930 5.051 4.120 0.000 0.000 0.317 152 V C 0.194 176.141 176.094 -0.244 0.000 1.136 152 V CA -1.341 60.914 62.300 -0.074 0.000 1.035 152 V CB 1.978 33.785 31.823 -0.027 0.000 1.110 152 V HN 0.760 nan 8.190 nan 0.000 0.450 153 L N 1.979 122.955 121.223 -0.411 0.000 2.295 153 L HA 0.671 5.011 4.340 0.000 0.000 0.285 153 L C -0.163 176.545 176.870 -0.270 0.000 1.035 153 L CA -0.108 54.427 54.840 -0.508 0.000 0.806 153 L CB 1.123 42.583 42.059 -0.999 0.000 1.214 153 L HN 0.739 nan 8.230 nan 0.000 0.426 154 K N 3.254 123.374 120.400 -0.467 0.000 2.208 154 K HA 0.832 5.152 4.320 0.000 0.000 0.247 154 K C -0.497 175.877 176.600 -0.378 0.000 0.953 154 K CA -0.679 55.299 56.287 -0.515 0.000 0.837 154 K CB 1.971 33.891 32.500 -0.966 0.000 1.131 154 K HN 0.798 nan 8.250 nan 0.000 0.431 155 G N 1.536 110.257 108.800 -0.132 0.000 2.719 155 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 155 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 155 G C -1.458 173.465 174.900 0.039 0.000 1.433 155 G CA -0.452 44.669 45.100 0.036 0.000 1.034 155 G HN 0.350 nan 8.290 nan 0.000 0.517 156 D N 0.330 120.786 120.400 0.093 0.000 2.646 156 D HA 0.599 5.240 4.640 0.000 0.000 0.245 156 D C -0.975 175.354 176.300 0.050 0.000 1.099 156 D CA -0.347 53.707 54.000 0.091 0.000 0.849 156 D CB 2.788 43.673 40.800 0.143 0.000 1.448 156 D HN 0.362 nan 8.370 nan 0.000 0.489 157 V N 2.125 122.045 119.914 0.011 0.000 2.851 157 V HA 0.362 4.482 4.120 0.000 0.000 0.307 157 V C -1.438 174.565 176.094 -0.153 0.000 1.129 157 V CA -0.721 61.533 62.300 -0.076 0.000 0.932 157 V CB 2.297 34.022 31.823 -0.162 0.000 1.024 157 V HN 0.398 nan 8.190 nan 0.000 0.426 158 N N 6.700 125.324 118.700 -0.127 0.000 2.420 158 N HA 0.449 5.189 4.740 0.000 0.000 0.249 158 N C -0.639 174.752 175.510 -0.198 0.000 1.033 158 N CA -0.238 52.734 53.050 -0.130 0.000 0.944 158 N CB 1.192 39.641 38.487 -0.064 0.000 1.113 158 N HN 0.563 nan 8.380 nan 0.000 0.502 159 M N 1.224 120.658 119.600 -0.277 0.000 2.537 159 M HA 0.641 5.121 4.480 0.000 0.000 0.324 159 M C -0.188 176.151 176.300 0.064 0.000 1.187 159 M CA -0.984 54.175 55.300 -0.235 0.000 0.993 159 M CB 1.647 33.813 32.600 -0.723 0.000 1.666 159 M HN 0.413 nan 8.290 nan 0.000 0.461 160 A N 2.658 125.637 122.820 0.266 0.000 2.488 160 A HA 0.796 5.117 4.320 0.000 0.000 0.298 160 A C -1.576 176.225 177.584 0.360 0.000 1.044 160 A CA -0.646 51.557 52.037 0.277 0.000 0.693 160 A CB 1.411 20.505 19.000 0.158 0.000 1.272 160 A HN 0.799 nan 8.150 nan 0.000 0.402 161 L N 2.490 123.817 121.223 0.173 0.000 2.296 161 L HA 0.470 4.811 4.340 0.000 0.000 0.286 161 L C 0.843 177.735 176.870 0.037 0.000 1.023 161 L CA -0.565 54.241 54.840 -0.056 0.000 0.812 161 L CB 2.021 43.894 42.059 -0.311 0.000 1.223 161 L HN 0.875 nan 8.230 nan 0.000 0.421 162 S N 4.004 119.682 115.700 -0.037 0.000 2.576 162 S HA 0.560 5.030 4.470 0.000 0.000 0.276 162 S C -0.381 174.097 174.600 -0.203 0.000 1.339 162 S CA -0.705 57.308 58.200 -0.312 0.000 1.039 162 S CB 0.778 63.875 63.200 -0.172 0.000 0.902 162 S HN 0.437 nan 8.310 nan 0.000 0.516 163 L N 1.658 122.740 121.223 -0.234 0.000 2.334 163 L HA 0.463 4.803 4.340 0.000 0.000 0.273 163 L C 0.396 177.202 176.870 -0.106 0.000 1.013 163 L CA -0.967 53.792 54.840 -0.135 0.000 0.816 163 L CB 1.192 43.187 42.059 -0.108 0.000 1.278 163 L HN 0.637 nan 8.230 nan 0.000 0.431 164 E N 1.888 122.040 120.200 -0.080 0.000 2.417 164 E HA 0.152 4.502 4.350 0.000 0.000 0.261 164 E C 0.907 177.477 176.600 -0.051 0.000 1.000 164 E CA 0.919 57.287 56.400 -0.054 0.000 0.919 164 E CB 0.862 30.535 29.700 -0.045 0.000 0.955 164 E HN 0.874 nan 8.360 nan 0.000 0.455 165 G N 2.285 111.062 108.800 -0.040 0.000 2.195 165 G HA2 -0.137 3.823 3.960 0.000 0.000 0.224 165 G HA3 -0.137 3.823 3.960 0.000 0.000 0.224 165 G C 0.540 175.421 174.900 -0.031 0.000 0.990 165 G CA 0.006 45.087 45.100 -0.031 0.000 0.639 165 G HN 1.174 nan 8.290 nan 0.000 0.514 166 G N -1.348 107.422 108.800 -0.050 0.000 2.663 166 G HA2 0.552 4.512 3.960 0.000 0.000 0.686 166 G HA3 0.552 4.512 3.960 0.000 0.000 0.686 166 G C 1.064 175.925 174.900 -0.064 0.000 1.246 166 G CA 0.985 46.054 45.100 -0.052 0.000 0.795 166 G HN 2.650 nan 8.290 nan 0.000 0.627 167 G N -0.106 108.657 108.800 -0.062 0.000 2.757 167 G HA2 0.406 4.367 3.960 0.000 0.000 0.638 167 G HA3 0.406 4.367 3.960 0.000 0.000 0.638 167 G C -0.568 174.225 174.900 -0.179 0.000 1.344 167 G CA 0.631 45.734 45.100 0.005 0.000 0.855 167 G HN 2.104 nan 8.290 nan 0.000 0.537 168 H N -1.642 117.474 119.070 0.077 0.000 2.797 168 H HA 0.668 5.225 4.556 0.000 0.000 0.372 168 H C -1.005 174.436 175.328 0.187 0.000 1.168 168 H CA -0.444 55.669 56.048 0.109 0.000 1.163 168 H CB 1.857 31.672 29.762 0.088 0.000 1.778 168 H HN 0.759 nan 8.280 nan 0.000 0.551 169 Y N 1.906 122.297 120.300 0.151 0.000 2.338 169 Y HA 0.407 4.958 4.550 0.000 0.000 0.328 169 Y C -0.782 175.236 175.900 0.196 0.000 0.965 169 Y CA -0.979 57.207 58.100 0.144 0.000 1.208 169 Y CB 0.557 39.075 38.460 0.098 0.000 1.132 169 Y HN 0.483 nan 8.280 nan 0.000 0.469 170 R N 3.968 124.470 120.500 0.004 0.000 2.500 170 R HA 0.557 4.897 4.340 0.000 0.000 0.275 170 R C -1.083 175.093 176.300 -0.206 0.000 1.051 170 R CA -0.341 55.725 56.100 -0.056 0.000 1.088 170 R CB 1.343 31.642 30.300 -0.001 0.000 1.063 170 R HN 0.795 nan 8.270 nan 0.000 0.511 171 C N 1.644 120.858 119.300 -0.143 0.000 2.782 171 C HA 0.352 4.812 4.460 0.000 0.000 0.328 171 C C -1.627 173.282 174.990 -0.136 0.000 1.145 171 C CA -0.685 58.181 59.018 -0.254 0.000 1.358 171 C CB 1.624 29.105 27.740 -0.433 0.000 1.841 171 C HN 0.707 nan 8.230 nan 0.000 0.477 172 D N 3.973 124.333 120.400 -0.067 0.000 2.303 172 D HA 0.502 5.142 4.640 0.000 0.000 0.236 172 D C -0.743 175.672 176.300 0.191 0.000 1.068 172 D CA 0.038 54.044 54.000 0.011 0.000 0.830 172 D CB 0.955 41.748 40.800 -0.010 0.000 1.109 172 D HN 0.319 nan 8.370 nan 0.000 0.496 173 F N 1.598 121.448 119.950 -0.167 0.000 2.421 173 F HA 0.393 4.921 4.527 0.001 0.000 0.337 173 F C 0.819 176.537 175.800 -0.137 0.000 1.105 173 F CA -0.738 57.154 58.000 -0.180 0.000 1.049 173 F CB 1.217 40.077 39.000 -0.233 0.000 1.139 173 F HN -0.095 nan 8.300 nan 0.000 0.479 174 K N 2.561 122.955 120.400 -0.009 0.000 2.579 174 K HA 0.467 4.788 4.320 0.000 0.000 0.250 174 K C -1.039 175.470 176.600 -0.151 0.000 0.952 174 K CA -0.505 55.752 56.287 -0.051 0.000 0.857 174 K CB 2.046 34.524 32.500 -0.036 0.000 1.123 174 K HN 0.535 nan 8.250 nan 0.000 0.433 175 T N 1.165 115.590 114.554 -0.215 0.000 2.856 175 T HA 0.392 4.742 4.350 0.000 0.000 0.283 175 T C -0.345 174.084 174.700 -0.451 0.000 1.008 175 T CA -0.549 61.306 62.100 -0.409 0.000 0.997 175 T CB 1.755 70.191 68.868 -0.721 0.000 0.992 175 T HN 0.280 nan 8.240 nan 0.000 0.454 176 T N 2.864 117.179 114.554 -0.398 0.000 2.792 176 T HA 0.508 4.858 4.350 0.000 0.000 0.280 176 T C -1.193 173.371 174.700 -0.228 0.000 0.990 176 T CA -0.496 61.445 62.100 -0.265 0.000 0.960 176 T CB 0.314 69.114 68.868 -0.113 0.000 0.939 176 T HN 0.407 nan 8.240 nan 0.000 0.439 177 Y N 1.949 122.300 120.300 0.086 0.000 2.341 177 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 177 Y C 0.665 176.709 175.900 0.239 0.000 1.014 177 Y CA -0.976 57.295 58.100 0.285 0.000 1.111 177 Y CB 1.355 39.979 38.460 0.273 0.000 1.194 177 Y HN 0.342 nan 8.280 nan 0.000 0.462 178 K N 2.539 123.241 120.400 0.503 0.000 2.559 178 K HA 0.663 4.983 4.320 0.000 0.000 0.249 178 K C -0.746 176.038 176.600 0.307 0.000 0.958 178 K CA -0.697 55.794 56.287 0.338 0.000 0.901 178 K CB 1.691 34.301 32.500 0.184 0.000 1.124 178 K HN 0.766 nan 8.250 nan 0.000 0.437 179 A N 2.499 125.430 122.820 0.185 0.000 2.462 179 A HA 0.074 4.394 4.320 0.000 0.000 0.243 179 A C 0.451 178.014 177.584 -0.035 0.000 1.076 179 A CA 0.056 52.044 52.037 -0.081 0.000 0.773 179 A CB 0.218 18.930 19.000 -0.479 0.000 1.010 179 A HN 0.778 nan 8.150 nan 0.000 0.493 180 K N 0.510 120.874 120.400 -0.061 0.000 2.504 180 K HA 0.048 4.369 4.320 0.000 0.000 0.199 180 K C 0.115 176.677 176.600 -0.063 0.000 1.028 180 K CA 0.586 56.844 56.287 -0.047 0.000 1.164 180 K CB -0.224 32.249 32.500 -0.046 0.000 0.877 180 K HN 0.775 nan 8.250 nan 0.000 0.508 181 K N -2.551 117.794 120.400 -0.092 0.000 2.578 181 K HA 0.264 4.584 4.320 0.000 0.000 0.287 181 K C -0.930 175.608 176.600 -0.104 0.000 1.010 181 K CA -0.990 55.247 56.287 -0.084 0.000 0.889 181 K CB 1.173 33.622 32.500 -0.086 0.000 1.514 181 K HN -0.294 nan 8.250 nan 0.000 0.424 182 V N 1.978 121.844 119.914 -0.079 0.000 2.521 182 V HA 0.252 4.373 4.120 0.000 0.000 0.286 182 V C 0.187 176.211 176.094 -0.115 0.000 1.034 182 V CA -0.226 62.027 62.300 -0.078 0.000 1.045 182 V CB 0.582 32.377 31.823 -0.047 0.000 0.974 182 V HN 0.573 nan 8.190 nan 0.000 0.480 183 V N 2.971 122.796 119.914 -0.147 0.000 3.074 183 V HA 0.658 4.779 4.120 0.000 0.000 0.314 183 V C -0.590 175.440 176.094 -0.106 0.000 1.117 183 V CA -1.129 61.057 62.300 -0.189 0.000 1.014 183 V CB 2.183 33.762 31.823 -0.407 0.000 1.057 183 V HN 0.624 nan 8.190 nan 0.000 0.438 184 Q N 1.961 121.705 119.800 -0.094 0.000 2.314 184 Q HA 0.528 4.868 4.340 0.000 0.000 0.258 184 Q C -0.550 175.442 176.000 -0.013 0.000 0.954 184 Q CA 0.005 55.781 55.803 -0.045 0.000 0.890 184 Q CB 1.284 29.995 28.738 -0.045 0.000 1.210 184 Q HN 0.737 nan 8.270 nan 0.000 0.410 185 L N 4.964 126.196 121.223 0.014 0.000 2.350 185 L HA 0.437 4.777 4.340 0.000 0.000 0.275 185 L C -1.673 175.201 176.870 0.006 0.000 1.099 185 L CA -1.653 53.207 54.840 0.033 0.000 0.808 185 L CB 0.594 42.666 42.059 0.022 0.000 1.149 185 L HN 0.430 nan 8.230 nan 0.000 0.442 186 P HA 0.317 nan 4.420 nan 0.000 0.284 186 P C -1.290 176.036 177.300 0.044 0.000 1.287 186 P CA -0.638 62.459 63.100 -0.004 0.000 0.824 186 P CB 1.385 33.063 31.700 -0.037 0.000 1.180 187 D N -0.987 119.453 120.400 0.067 0.000 2.432 187 D HA 0.146 4.787 4.640 0.000 0.000 0.258 187 D C -0.319 176.093 176.300 0.185 0.000 1.146 187 D CA -0.172 53.894 54.000 0.111 0.000 1.015 187 D CB 0.291 41.147 40.800 0.094 0.000 1.107 187 D HN 0.318 nan 8.370 nan 0.000 0.529 188 Y N 1.986 122.307 120.300 0.035 0.000 2.721 188 Y HA -0.016 4.534 4.550 0.000 0.000 0.329 188 Y C 0.649 176.464 175.900 -0.142 0.000 1.211 188 Y CA 0.860 58.924 58.100 -0.059 0.000 1.512 188 Y CB -0.079 38.317 38.460 -0.107 0.000 1.249 188 Y HN 0.317 nan 8.280 nan 0.000 0.549 189 H N 3.689 122.320 119.070 -0.731 0.000 2.947 189 H HA 0.509 5.066 4.556 0.000 0.000 0.290 189 H C -1.938 172.688 175.328 -1.169 0.000 1.430 189 H CA -1.272 54.314 56.048 -0.769 0.000 1.189 189 H CB 0.854 30.446 29.762 -0.285 0.000 1.875 189 H HN 0.471 nan 8.280 nan 0.000 0.568 190 F N -0.706 119.000 119.950 -0.406 0.000 2.593 190 F HA 0.603 5.130 4.527 0.001 0.000 0.320 190 F C -0.457 175.044 175.800 -0.498 0.000 1.060 190 F CA -1.106 56.560 58.000 -0.557 0.000 0.940 190 F CB 2.314 40.871 39.000 -0.738 0.000 1.268 190 F HN 0.287 nan 8.300 nan 0.000 0.475 191 V N 1.542 121.382 119.914 -0.124 0.000 2.488 191 V HA 0.288 4.408 4.120 0.000 0.000 0.293 191 V C -1.145 174.873 176.094 -0.126 0.000 1.027 191 V CA -0.829 61.368 62.300 -0.172 0.000 0.862 191 V CB 1.585 33.241 31.823 -0.279 0.000 1.008 191 V HN 0.617 nan 8.190 nan 0.000 0.428 192 D N 3.577 123.962 120.400 -0.025 0.000 2.304 192 D HA 0.393 5.034 4.640 0.000 0.000 0.250 192 D C -0.214 175.947 176.300 -0.232 0.000 1.107 192 D CA 0.171 54.150 54.000 -0.035 0.000 0.885 192 D CB 0.724 41.500 40.800 -0.039 0.000 1.192 192 D HN 0.501 nan 8.370 nan 0.000 0.436 193 H N 0.881 119.950 119.070 -0.001 0.000 2.747 193 H HA 0.358 4.914 4.556 0.000 0.000 0.371 193 H C -0.726 174.674 175.328 0.120 0.000 1.161 193 H CA -0.465 55.597 56.048 0.024 0.000 1.167 193 H CB 2.189 31.947 29.762 -0.006 0.000 1.732 193 H HN 0.503 nan 8.280 nan 0.000 0.544 194 H N 1.973 121.158 119.070 0.191 0.000 3.181 194 H HA 0.329 4.885 4.556 0.000 0.000 0.331 194 H C -1.373 174.079 175.328 0.207 0.000 0.988 194 H CA -0.434 55.724 56.048 0.182 0.000 1.449 194 H CB 1.520 31.390 29.762 0.179 0.000 1.749 194 H HN 0.466 nan 8.280 nan 0.000 0.501 195 I N 4.688 125.463 120.570 0.342 0.000 2.474 195 I HA 0.350 4.520 4.170 0.000 0.000 0.294 195 I C -1.163 175.079 176.117 0.209 0.000 1.005 195 I CA -0.359 61.076 61.300 0.225 0.000 1.113 195 I CB 1.503 39.638 38.000 0.225 0.000 1.289 195 I HN 0.701 nan 8.210 nan 0.000 0.436 196 E N 7.090 127.372 120.200 0.136 0.000 2.308 196 E HA 0.416 4.766 4.350 0.000 0.000 0.275 196 E C -1.214 175.480 176.600 0.157 0.000 0.890 196 E CA -0.668 55.802 56.400 0.116 0.000 0.754 196 E CB 2.877 32.545 29.700 -0.054 0.000 1.207 196 E HN 0.496 nan 8.360 nan 0.000 0.426 197 I N 3.877 124.557 120.570 0.183 0.000 2.322 197 I HA 0.061 4.232 4.170 0.000 0.000 0.292 197 I C 1.263 177.438 176.117 0.098 0.000 1.060 197 I CA -0.143 61.268 61.300 0.184 0.000 1.309 197 I CB 0.472 38.615 38.000 0.237 0.000 1.415 197 I HN 0.384 nan 8.210 nan 0.000 0.492 198 K N 3.848 124.264 120.400 0.026 0.000 2.228 198 K HA 0.043 4.363 4.320 0.000 0.000 0.202 198 K C 0.563 177.126 176.600 -0.062 0.000 1.051 198 K CA 0.557 56.792 56.287 -0.086 0.000 0.960 198 K CB 0.126 32.465 32.500 -0.268 0.000 0.743 198 K HN 0.740 nan 8.250 nan 0.000 0.458 199 S N -0.084 115.598 115.700 -0.031 0.000 2.587 199 S HA 0.507 4.977 4.470 0.000 0.000 0.269 199 S C -1.220 173.313 174.600 -0.112 0.000 1.154 199 S CA -1.063 57.058 58.200 -0.131 0.000 0.824 199 S CB 1.619 64.740 63.200 -0.131 0.000 1.118 199 S HN 0.487 nan 8.310 nan 0.000 0.462 200 H N -1.621 117.302 119.070 -0.244 0.000 3.005 200 H HA 0.634 5.190 4.556 0.000 0.000 0.311 200 H C -1.848 173.255 175.328 -0.376 0.000 1.366 200 H CA -0.674 55.149 56.048 -0.376 0.000 1.210 200 H CB -0.183 29.179 29.762 -0.665 0.000 1.894 200 H HN 0.688 nan 8.280 nan 0.000 0.520 201 D N 0.152 120.433 120.400 -0.198 0.000 2.387 201 D HA 0.162 4.803 4.640 0.000 0.000 0.251 201 D C 1.189 177.423 176.300 -0.110 0.000 1.141 201 D CA -0.898 53.002 54.000 -0.167 0.000 0.987 201 D CB 1.264 41.998 40.800 -0.111 0.000 1.116 201 D HN 0.719 nan 8.370 nan 0.000 0.491 202 K N -0.481 119.870 120.400 -0.082 0.000 2.077 202 K HA -0.259 4.061 4.320 0.000 0.000 0.213 202 K C 0.569 177.181 176.600 0.020 0.000 1.051 202 K CA 2.195 58.466 56.287 -0.026 0.000 0.929 202 K CB -0.218 32.271 32.500 -0.018 0.000 0.715 202 K HN 0.670 nan 8.250 nan 0.000 0.451 203 D N -1.936 118.478 120.400 0.024 0.000 2.358 203 D HA -0.056 4.584 4.640 0.000 0.000 0.224 203 D C -0.534 175.874 176.300 0.181 0.000 1.123 203 D CA -0.336 53.724 54.000 0.100 0.000 0.833 203 D CB -0.334 40.487 40.800 0.034 0.000 0.946 203 D HN 0.321 nan 8.370 nan 0.000 0.505 204 Y N -0.388 119.844 120.300 -0.113 0.000 4.177 204 Y HA -0.309 4.241 4.550 0.000 0.000 0.227 204 Y C 1.717 177.515 175.900 -0.170 0.000 1.154 204 Y CA 0.482 58.439 58.100 -0.239 0.000 1.887 204 Y CB -2.684 35.535 38.460 -0.401 0.000 1.594 204 Y HN 0.044 nan 8.280 nan 0.000 0.668 205 S N -0.708 114.994 115.700 0.004 0.000 2.402 205 S HA -0.077 4.393 4.470 0.000 0.000 0.229 205 S C 0.621 175.219 174.600 -0.004 0.000 1.021 205 S CA 1.370 59.582 58.200 0.019 0.000 0.974 205 S CB -0.084 63.120 63.200 0.006 0.000 0.800 205 S HN 0.576 nan 8.310 nan 0.000 0.484 206 N N -0.361 118.304 118.700 -0.059 0.000 2.258 206 N HA 0.622 5.362 4.740 0.000 0.000 0.299 206 N C -1.588 173.844 175.510 -0.129 0.000 1.047 206 N CA -0.403 52.603 53.050 -0.073 0.000 0.814 206 N CB 2.378 40.828 38.487 -0.062 0.000 1.413 206 N HN -0.156 nan 8.380 nan 0.000 0.478 207 V N 1.417 121.257 119.914 -0.123 0.000 2.851 207 V HA 0.432 4.552 4.120 0.000 0.000 0.307 207 V C -1.012 175.057 176.094 -0.042 0.000 1.129 207 V CA -0.843 61.380 62.300 -0.129 0.000 0.932 207 V CB 2.121 33.759 31.823 -0.308 0.000 1.024 207 V HN 0.699 nan 8.190 nan 0.000 0.426 208 N N 3.181 121.886 118.700 0.008 0.000 2.444 208 N HA 0.655 5.395 4.740 0.000 0.000 0.262 208 N C -1.308 174.299 175.510 0.161 0.000 0.974 208 N CA -0.304 52.788 53.050 0.069 0.000 0.933 208 N CB 1.462 39.996 38.487 0.078 0.000 1.137 208 N HN 0.634 nan 8.380 nan 0.000 0.498 209 L N 3.844 125.179 121.223 0.187 0.000 2.365 209 L HA 0.539 4.879 4.340 0.000 0.000 0.273 209 L C -1.094 175.943 176.870 0.278 0.000 1.000 209 L CA -0.485 54.508 54.840 0.255 0.000 0.819 209 L CB 1.340 43.539 42.059 0.234 0.000 1.284 209 L HN 0.692 nan 8.230 nan 0.000 0.418 210 H N 3.192 122.302 119.070 0.067 0.000 2.747 210 H HA 0.552 5.108 4.556 0.001 0.000 0.371 210 H C -1.303 174.064 175.328 0.065 0.000 1.161 210 H CA -0.880 55.191 56.048 0.038 0.000 1.167 210 H CB 2.695 32.460 29.762 0.004 0.000 1.732 210 H HN 0.556 nan 8.280 nan 0.000 0.544 211 E N 1.286 121.591 120.200 0.174 0.000 2.343 211 E HA 0.164 4.515 4.350 0.000 0.000 0.278 211 E C -1.867 174.872 176.600 0.232 0.000 0.910 211 E CA -0.684 55.829 56.400 0.188 0.000 0.757 211 E CB 2.778 32.584 29.700 0.177 0.000 1.218 211 E HN 0.603 nan 8.360 nan 0.000 0.435 212 H N 1.361 120.512 119.070 0.134 0.000 2.667 212 H HA 0.763 5.319 4.556 0.000 0.000 0.353 212 H C -1.926 173.472 175.328 0.117 0.000 1.072 212 H CA -0.132 55.989 56.048 0.121 0.000 1.214 212 H CB 1.691 31.523 29.762 0.115 0.000 1.600 212 H HN 0.553 nan 8.280 nan 0.000 0.527 213 A N 4.141 126.830 122.820 -0.218 0.000 2.520 213 A HA 0.661 4.981 4.320 0.000 0.000 0.298 213 A C -1.336 176.042 177.584 -0.345 0.000 1.051 213 A CA -0.764 51.077 52.037 -0.328 0.000 0.690 213 A CB 1.538 20.392 19.000 -0.243 0.000 1.281 213 A HN 0.754 nan 8.150 nan 0.000 0.402 214 E N 0.462 120.459 120.200 -0.337 0.000 2.290 214 E HA 0.574 4.924 4.350 0.000 0.000 0.274 214 E C -0.599 175.906 176.600 -0.160 0.000 0.889 214 E CA -0.776 55.495 56.400 -0.215 0.000 0.760 214 E CB 2.365 31.960 29.700 -0.174 0.000 1.206 214 E HN 0.952 nan 8.360 nan 0.000 0.419 215 A N 3.153 125.813 122.820 -0.267 0.000 2.304 215 A HA 0.638 4.958 4.320 0.000 0.000 0.301 215 A C -0.715 176.861 177.584 -0.012 0.000 1.132 215 A CA -0.460 51.390 52.037 -0.311 0.000 0.819 215 A CB 0.471 18.833 19.000 -1.063 0.000 1.094 215 A HN 0.718 nan 8.150 nan 0.000 0.492 216 H N -0.433 118.630 119.070 -0.011 0.000 3.012 216 H HA 0.753 5.310 4.556 0.001 0.000 0.367 216 H C -0.816 174.674 175.328 0.268 0.000 1.211 216 H CA -0.256 55.840 56.048 0.080 0.000 1.139 216 H CB 1.026 30.814 29.762 0.044 0.000 1.838 216 H HN 0.759 nan 8.280 nan 0.000 0.550 217 S N 0.581 116.444 115.700 0.271 0.000 2.751 217 S HA 0.415 4.885 4.470 0.000 0.000 0.310 217 S C -0.018 174.772 174.600 0.315 0.000 1.128 217 S CA -0.849 57.531 58.200 0.300 0.000 0.931 217 S CB 2.196 65.500 63.200 0.175 0.000 1.177 217 S HN 0.852 nan 8.310 nan 0.000 0.530 218 E N 0.000 120.388 120.200 0.314 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.535 56.400 0.225 0.000 0.976 218 E CB 0.000 29.834 29.700 0.223 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440