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 3e1w_1_A DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS NSRVPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS IL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.514 174.700 -0.310 0.000 1.109 34 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 34 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 35 P HA 0.466 nan 4.420 nan 0.000 0.278 35 P C 0.146 177.291 177.300 -0.259 0.000 1.238 35 P CA -0.540 62.484 63.100 -0.127 0.000 0.794 35 P CB 0.393 32.165 31.700 0.120 0.000 0.955 36 H N -0.022 119.165 119.070 0.194 0.000 2.827 36 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 36 H C -0.301 174.974 175.328 -0.090 0.000 1.031 36 H CA 0.420 56.490 56.048 0.037 0.000 1.202 36 H CB 0.318 30.084 29.762 0.007 0.000 1.511 36 H HN 0.435 nan 8.280 nan 0.000 0.517 37 Y N 0.762 121.251 120.300 0.313 0.000 2.406 37 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 37 Y C -0.593 175.511 175.900 0.340 0.000 0.975 37 Y CA -1.114 57.189 58.100 0.338 0.000 1.056 37 Y CB 2.308 40.964 38.460 0.326 0.000 1.210 37 Y HN -0.111 nan 8.280 nan 0.000 0.448 38 L N 4.535 126.034 121.223 0.461 0.000 2.282 38 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 38 L C -1.309 175.833 176.870 0.453 0.000 1.033 38 L CA -0.789 54.325 54.840 0.456 0.000 0.807 38 L CB 0.691 42.959 42.059 0.348 0.000 1.209 38 L HN 0.758 nan 8.230 nan 0.000 0.423 39 W N 8.359 129.802 121.300 0.238 0.000 2.294 39 W HA 0.441 5.101 4.660 -0.000 0.000 0.314 39 W C -1.486 175.128 176.519 0.158 0.000 1.044 39 W CA -0.945 56.507 57.345 0.178 0.000 1.284 39 W CB 1.260 30.806 29.460 0.144 0.000 1.231 39 W HN 0.430 nan 8.180 nan 0.000 0.419 40 I N 7.099 127.619 120.570 -0.083 0.000 2.306 40 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 40 I C 0.763 176.717 176.117 -0.272 0.000 1.036 40 I CA 0.006 61.308 61.300 0.003 0.000 1.221 40 I CB 0.665 38.702 38.000 0.061 0.000 1.385 40 I HN 0.439 nan 8.210 nan 0.000 0.472 41 G N 4.376 113.161 108.800 -0.027 0.000 3.042 41 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 41 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 41 G C -1.358 173.641 174.900 0.165 0.000 1.371 41 G CA -0.457 44.703 45.100 0.100 0.000 1.009 41 G HN 0.531 nan 8.290 nan 0.000 0.523 42 C N -0.137 119.304 119.300 0.234 0.000 2.605 42 C HA 0.460 4.920 4.460 -0.000 0.000 0.404 42 C C 2.266 177.321 174.990 0.108 0.000 1.284 42 C CA -0.029 59.110 59.018 0.202 0.000 2.199 42 C CB 0.552 28.523 27.740 0.385 0.000 2.647 42 C HN 0.692 nan 8.230 nan 0.000 0.604 43 S N 2.733 118.462 115.700 0.048 0.000 2.440 43 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 43 S C 0.711 175.306 174.600 -0.008 0.000 1.010 43 S CA 0.777 58.971 58.200 -0.009 0.000 0.972 43 S CB -0.729 62.447 63.200 -0.039 0.000 0.774 43 S HN 0.904 nan 8.310 nan 0.000 0.501 44 N N 1.807 120.519 118.700 0.021 0.000 2.223 44 N HA -0.092 4.648 4.740 -0.000 0.000 0.271 44 N C 1.142 176.595 175.510 -0.096 0.000 1.315 44 N CA 0.481 53.512 53.050 -0.032 0.000 0.835 44 N CB 0.528 38.957 38.487 -0.096 0.000 1.066 44 N HN 0.209 nan 8.380 nan 0.000 0.486 45 S N 3.690 119.352 115.700 -0.065 0.000 2.419 45 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 45 S C 1.371 175.916 174.600 -0.092 0.000 1.019 45 S CA 0.883 59.042 58.200 -0.069 0.000 0.982 45 S CB -0.117 63.056 63.200 -0.045 0.000 0.789 45 S HN 0.701 nan 8.310 nan 0.000 0.490 46 R N 0.134 120.570 120.500 -0.106 0.000 2.297 46 R HA 0.274 4.614 4.340 -0.000 0.000 0.197 46 R C 0.344 176.549 176.300 -0.157 0.000 0.943 46 R CA 0.300 56.342 56.100 -0.097 0.000 1.038 46 R CB 0.077 30.352 30.300 -0.041 0.000 0.957 46 R HN 0.303 nan 8.270 nan 0.000 0.484 47 V N 2.883 122.669 119.914 -0.212 0.000 2.982 47 V HA 0.143 4.263 4.120 -0.000 0.000 0.368 47 V C -2.230 173.763 176.094 -0.168 0.000 1.350 47 V CA -1.258 60.907 62.300 -0.225 0.000 1.251 47 V CB 0.461 32.113 31.823 -0.285 0.000 1.284 47 V HN 0.054 nan 8.190 nan 0.000 0.533 48 P HA 0.174 nan 4.420 nan 0.000 0.276 48 P C 0.923 177.911 177.300 -0.520 0.000 1.235 48 P CA 0.261 63.191 63.100 -0.283 0.000 0.772 48 P CB 1.930 33.497 31.700 -0.222 0.000 0.871 49 A N 4.278 126.563 122.820 -0.892 0.000 1.903 49 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 49 A C 1.893 179.005 177.584 -0.786 0.000 1.191 49 A CA 2.053 53.166 52.037 -1.540 0.000 0.638 49 A CB -1.240 16.776 19.000 -1.639 0.000 0.823 49 A HN 0.549 nan 8.150 nan 0.000 0.451 50 E N -0.678 119.237 120.200 -0.476 0.000 2.268 50 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 50 E C 1.898 178.355 176.600 -0.238 0.000 0.995 50 E CA 1.238 57.463 56.400 -0.291 0.000 0.836 50 E CB -0.042 29.539 29.700 -0.197 0.000 0.763 50 E HN 0.670 nan 8.360 nan 0.000 0.491 51 K N -0.434 119.807 120.400 -0.266 0.000 2.335 51 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 51 K C 1.491 177.967 176.600 -0.206 0.000 1.058 51 K CA 0.063 56.231 56.287 -0.199 0.000 0.988 51 K CB 0.399 32.798 32.500 -0.168 0.000 0.880 51 K HN 0.082 nan 8.250 nan 0.000 0.513 52 L N 1.133 122.176 121.223 -0.301 0.000 2.395 52 L HA 0.010 4.350 4.340 -0.000 0.000 0.218 52 L C 1.282 178.176 176.870 0.041 0.000 1.130 52 L CA 0.532 55.258 54.840 -0.189 0.000 0.826 52 L CB -0.729 41.189 42.059 -0.236 0.000 0.941 52 L HN 0.177 nan 8.230 nan 0.000 0.451 53 T N -2.987 111.500 114.554 -0.111 0.000 2.949 53 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 53 T C 0.474 175.118 174.700 -0.093 0.000 1.034 53 T CA -0.670 61.390 62.100 -0.067 0.000 1.018 53 T CB 1.671 70.465 68.868 -0.123 0.000 1.135 53 T HN 0.133 nan 8.240 nan 0.000 0.532 54 N N 0.404 119.050 118.700 -0.090 0.000 2.234 54 N HA 0.160 4.900 4.740 -0.000 0.000 0.227 54 N C -0.196 175.263 175.510 -0.086 0.000 1.151 54 N CA -0.477 52.527 53.050 -0.076 0.000 0.865 54 N CB -0.466 37.989 38.487 -0.054 0.000 1.066 54 N HN 0.626 nan 8.380 nan 0.000 0.515 55 L N 0.732 121.880 121.223 -0.125 0.000 2.416 55 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 55 L C 0.899 177.745 176.870 -0.041 0.000 1.161 55 L CA -0.462 54.309 54.840 -0.116 0.000 0.845 55 L CB 0.388 42.330 42.059 -0.195 0.000 1.119 55 L HN 0.200 nan 8.230 nan 0.000 0.464 56 E N 5.246 125.453 120.200 0.012 0.000 2.508 56 E HA -0.027 4.323 4.350 -0.000 0.000 0.266 56 E C -2.146 174.472 176.600 0.031 0.000 1.010 56 E CA -0.805 55.615 56.400 0.034 0.000 0.955 56 E CB 0.378 30.123 29.700 0.075 0.000 0.946 56 E HN 0.207 nan 8.360 nan 0.000 0.454 57 P HA -0.004 nan 4.420 nan 0.000 0.262 57 P C 0.392 177.716 177.300 0.040 0.000 1.182 57 P CA 1.138 64.247 63.100 0.016 0.000 0.761 57 P CB 0.538 32.243 31.700 0.009 0.000 0.795 58 G N 2.860 111.687 108.800 0.046 0.000 2.157 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 58 G C 0.748 175.708 174.900 0.099 0.000 0.982 58 G CA -0.016 45.125 45.100 0.068 0.000 0.650 58 G HN 0.554 nan 8.290 nan 0.000 0.527 59 E N -0.751 119.526 120.200 0.128 0.000 2.442 59 E HA 0.263 4.613 4.350 -0.000 0.000 0.195 59 E C 0.729 177.505 176.600 0.293 0.000 1.030 59 E CA 0.002 56.536 56.400 0.223 0.000 0.869 59 E CB 0.263 30.139 29.700 0.292 0.000 0.857 59 E HN 0.477 nan 8.360 nan 0.000 0.505 60 L N 1.907 123.259 121.223 0.214 0.000 2.277 60 L HA 0.268 4.608 4.340 -0.000 0.000 0.284 60 L C -0.582 176.471 176.870 0.304 0.000 1.028 60 L CA -0.770 54.222 54.840 0.252 0.000 0.835 60 L CB 0.620 42.734 42.059 0.091 0.000 1.215 60 L HN -0.031 nan 8.230 nan 0.000 0.425 61 F N 4.344 124.415 119.950 0.201 0.000 2.456 61 F HA 0.395 4.922 4.527 -0.000 0.000 0.358 61 F C -0.087 175.848 175.800 0.224 0.000 1.095 61 F CA -0.169 57.938 58.000 0.179 0.000 1.216 61 F CB 1.022 40.134 39.000 0.187 0.000 1.125 61 F HN -0.006 nan 8.300 nan 0.000 0.549 62 V N 5.688 125.507 119.914 -0.158 0.000 2.531 62 V HA 0.267 4.387 4.120 -0.000 0.000 0.301 62 V C -1.260 174.831 176.094 -0.004 0.000 1.034 62 V CA -0.769 61.552 62.300 0.035 0.000 0.865 62 V CB 1.640 33.464 31.823 0.003 0.000 0.995 62 V HN 0.757 nan 8.190 nan 0.000 0.424 63 H N 5.241 124.349 119.070 0.063 0.000 2.589 63 H HA 0.769 5.325 4.556 -0.000 0.000 0.351 63 H C -0.617 174.782 175.328 0.119 0.000 1.074 63 H CA -0.703 55.364 56.048 0.032 0.000 1.203 63 H CB 1.233 31.019 29.762 0.041 0.000 1.558 63 H HN 0.646 nan 8.280 nan 0.000 0.522 64 R N 3.747 123.945 120.500 -0.505 0.000 2.686 64 R HA 0.449 4.789 4.340 -0.000 0.000 0.283 64 R C -1.201 174.805 176.300 -0.491 0.000 0.978 64 R CA -1.161 54.736 56.100 -0.338 0.000 0.897 64 R CB 1.844 32.112 30.300 -0.053 0.000 1.192 64 R HN 0.855 nan 8.270 nan 0.000 0.457 65 N N -1.394 117.162 118.700 -0.241 0.000 2.934 65 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 65 N C -1.224 174.320 175.510 0.056 0.000 1.466 65 N CA -0.945 52.024 53.050 -0.135 0.000 0.858 65 N CB 1.042 39.534 38.487 0.008 0.000 1.459 65 N HN 0.212 nan 8.380 nan 0.000 0.532 66 V N 0.647 120.599 119.914 0.065 0.000 2.485 66 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 66 V C 1.162 177.474 176.094 0.363 0.000 1.022 66 V CA 0.730 63.138 62.300 0.179 0.000 1.067 66 V CB -0.386 31.502 31.823 0.108 0.000 0.967 66 V HN 1.246 nan 8.190 nan 0.000 0.479 67 A N 5.435 128.387 122.820 0.220 0.000 2.860 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.267 67 A C 0.986 178.659 177.584 0.147 0.000 1.421 67 A CA 0.787 52.911 52.037 0.144 0.000 0.831 67 A CB -2.136 16.924 19.000 0.100 0.000 1.041 67 A HN 2.033 nan 8.150 nan 0.000 0.623 68 N N -1.991 116.819 118.700 0.184 0.000 2.699 68 N HA -0.243 4.497 4.740 -0.000 0.000 0.256 68 N C -0.236 175.346 175.510 0.119 0.000 0.993 68 N CA 1.594 54.728 53.050 0.141 0.000 0.759 68 N CB -1.502 37.038 38.487 0.088 0.000 0.906 68 N HN 0.927 nan 8.380 nan 0.000 0.541 69 Q N -0.165 119.745 119.800 0.184 0.000 2.227 69 Q HA 0.567 4.907 4.340 -0.000 0.000 0.245 69 Q C -0.149 175.866 176.000 0.026 0.000 0.926 69 Q CA -0.656 55.153 55.803 0.011 0.000 0.895 69 Q CB 2.002 30.585 28.738 -0.259 0.000 1.230 69 Q HN 0.246 nan 8.270 nan 0.000 0.450 70 V N 3.826 123.669 119.914 -0.118 0.000 2.320 70 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 70 V C -0.496 175.410 176.094 -0.313 0.000 1.021 70 V CA -0.306 61.913 62.300 -0.135 0.000 0.813 70 V CB 0.650 32.416 31.823 -0.095 0.000 1.054 70 V HN 0.628 nan 8.190 nan 0.000 0.444 71 I N 3.665 123.992 120.570 -0.405 0.000 2.428 71 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 71 I C 1.680 177.548 176.117 -0.414 0.000 1.019 71 I CA -0.434 60.483 61.300 -0.638 0.000 1.351 71 I CB 1.098 38.591 38.000 -0.845 0.000 1.412 71 I HN 0.574 nan 8.210 nan 0.000 0.513 72 H N 3.018 121.931 119.070 -0.262 0.000 2.390 72 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 72 H C 1.475 176.673 175.328 -0.217 0.000 1.106 72 H CA 1.931 57.855 56.048 -0.207 0.000 1.297 72 H CB -0.448 29.216 29.762 -0.164 0.000 1.375 72 H HN 0.633 nan 8.280 nan 0.000 0.509 73 T N -1.194 113.303 114.554 -0.095 0.000 3.258 73 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 73 T C -0.110 174.507 174.700 -0.138 0.000 0.963 73 T CA -0.574 61.440 62.100 -0.143 0.000 0.919 73 T CB -0.151 68.685 68.868 -0.053 0.000 1.110 73 T HN -0.011 nan 8.240 nan 0.000 0.550 74 D N 0.380 120.699 120.400 -0.135 0.000 2.412 74 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 74 D C 0.414 176.694 176.300 -0.034 0.000 1.093 74 D CA -1.293 52.711 54.000 0.006 0.000 0.850 74 D CB 0.133 40.995 40.800 0.103 0.000 1.046 74 D HN 0.172 nan 8.370 nan 0.000 0.507 75 F N 2.357 122.329 119.950 0.037 0.000 2.216 75 F HA -0.168 4.359 4.527 0.000 0.000 0.300 75 F C 2.331 178.129 175.800 -0.002 0.000 1.085 75 F CA 0.690 58.699 58.000 0.015 0.000 1.326 75 F CB -0.086 38.926 39.000 0.020 0.000 1.027 75 F HN 0.435 nan 8.300 nan 0.000 0.497 76 N N 0.228 119.046 118.700 0.195 0.000 2.013 76 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 76 N C 2.211 177.664 175.510 -0.094 0.000 1.051 76 N CA 1.911 55.012 53.050 0.086 0.000 0.851 76 N CB -0.938 37.618 38.487 0.115 0.000 1.044 76 N HN 0.377 nan 8.380 nan 0.000 0.422 77 C N 0.880 120.073 119.300 -0.178 0.000 2.453 77 C HA 0.109 4.569 4.460 -0.000 0.000 0.277 77 C C 2.927 177.778 174.990 -0.231 0.000 1.262 77 C CA 0.253 58.973 59.018 -0.498 0.000 1.718 77 C CB -1.353 26.257 27.740 -0.217 0.000 2.031 77 C HN 0.509 nan 8.230 nan 0.000 0.480 78 L N 0.724 121.880 121.223 -0.111 0.000 2.201 78 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 78 L C 2.763 179.631 176.870 -0.003 0.000 1.105 78 L CA 1.380 56.173 54.840 -0.078 0.000 0.775 78 L CB -0.660 41.325 42.059 -0.125 0.000 0.913 78 L HN 0.345 nan 8.230 nan 0.000 0.440 79 S N -0.354 115.377 115.700 0.052 0.000 2.382 79 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 79 S C 2.051 176.744 174.600 0.155 0.000 1.027 79 S CA 1.048 59.323 58.200 0.125 0.000 0.991 79 S CB -0.100 63.185 63.200 0.142 0.000 0.823 79 S HN 0.169 nan 8.310 nan 0.000 0.469 80 V N 1.327 121.296 119.914 0.091 0.000 2.358 80 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 80 V C 2.294 178.562 176.094 0.291 0.000 1.047 80 V CA 1.289 63.732 62.300 0.239 0.000 1.035 80 V CB -0.679 31.175 31.823 0.051 0.000 0.658 80 V HN 0.324 nan 8.190 nan 0.000 0.452 81 V N -0.566 119.412 119.914 0.107 0.000 2.295 81 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 81 V C 2.563 178.680 176.094 0.038 0.000 1.049 81 V CA 1.948 64.285 62.300 0.061 0.000 1.024 81 V CB -0.654 31.152 31.823 -0.029 0.000 0.648 81 V HN 0.530 nan 8.190 nan 0.000 0.447 82 Q N -1.051 118.773 119.800 0.040 0.000 2.030 82 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 82 Q C 2.220 178.231 176.000 0.017 0.000 0.986 82 Q CA 2.420 58.231 55.803 0.014 0.000 0.843 82 Q CB -0.421 28.344 28.738 0.045 0.000 0.904 82 Q HN 0.768 nan 8.270 nan 0.000 0.420 83 Y N 0.796 121.094 120.300 -0.005 0.000 2.128 83 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 83 Y C 2.229 177.992 175.900 -0.228 0.000 1.154 83 Y CA 1.717 59.781 58.100 -0.061 0.000 1.149 83 Y CB -0.372 38.126 38.460 0.063 0.000 0.976 83 Y HN 0.169 nan 8.280 nan 0.000 0.505 84 A N -0.794 121.995 122.820 -0.051 0.000 1.865 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 84 A C 2.330 179.796 177.584 -0.197 0.000 1.191 84 A CA 2.466 54.376 52.037 -0.211 0.000 0.623 84 A CB -1.348 17.698 19.000 0.077 0.000 0.826 84 A HN 0.320 nan 8.150 nan 0.000 0.444 85 V N -0.023 119.809 119.914 -0.136 0.000 2.407 85 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 85 V C 1.955 177.943 176.094 -0.177 0.000 1.041 85 V CA 2.247 64.455 62.300 -0.153 0.000 1.040 85 V CB -0.646 31.081 31.823 -0.161 0.000 0.671 85 V HN 0.503 nan 8.190 nan 0.000 0.455 86 D N -0.681 119.604 120.400 -0.191 0.000 2.262 86 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 86 D C 2.042 178.189 176.300 -0.255 0.000 0.964 86 D CA 0.805 54.692 54.000 -0.189 0.000 0.875 86 D CB 0.101 40.812 40.800 -0.147 0.000 0.996 86 D HN 0.262 nan 8.370 nan 0.000 0.497 87 V N 0.725 120.390 119.914 -0.415 0.000 2.300 87 V HA -0.031 4.089 4.120 -0.000 0.000 0.241 87 V C 2.269 178.101 176.094 -0.436 0.000 1.034 87 V CA 0.919 62.894 62.300 -0.541 0.000 1.021 87 V CB -0.332 30.798 31.823 -1.154 0.000 0.662 87 V HN 0.128 nan 8.190 nan 0.000 0.458 88 L N -0.236 120.698 121.223 -0.483 0.000 2.554 88 L HA 0.123 4.463 4.340 -0.000 0.000 0.226 88 L C 0.732 177.472 176.870 -0.217 0.000 1.137 88 L CA 0.124 54.760 54.840 -0.339 0.000 0.863 88 L CB -0.292 41.522 42.059 -0.407 0.000 0.985 88 L HN 0.283 nan 8.230 nan 0.000 0.451 89 K N 0.737 121.017 120.400 -0.200 0.000 3.077 89 K HA -0.176 4.144 4.320 -0.000 0.000 0.264 89 K C 0.010 176.547 176.600 -0.104 0.000 1.008 89 K CA 0.725 56.932 56.287 -0.133 0.000 0.740 89 K CB -2.262 30.180 32.500 -0.096 0.000 1.273 89 K HN 0.354 nan 8.250 nan 0.000 0.477 90 I N 0.925 121.423 120.570 -0.119 0.000 2.692 90 I HA -0.087 4.083 4.170 -0.000 0.000 0.284 90 I C 1.581 177.632 176.117 -0.109 0.000 1.159 90 I CA 0.631 61.886 61.300 -0.074 0.000 1.423 90 I CB 0.399 38.380 38.000 -0.031 0.000 1.380 90 I HN 0.200 nan 8.210 nan 0.000 0.580 91 E N 3.959 124.054 120.200 -0.175 0.000 2.526 91 E HA 0.147 4.497 4.350 -0.000 0.000 0.208 91 E C -0.658 175.554 176.600 -0.646 0.000 0.997 91 E CA 0.113 56.285 56.400 -0.380 0.000 0.961 91 E CB 0.491 29.929 29.700 -0.437 0.000 1.030 91 E HN 0.496 nan 8.360 nan 0.000 0.483 92 H N 0.107 119.145 119.070 -0.052 0.000 2.934 92 H HA 0.372 4.928 4.556 -0.000 0.000 0.340 92 H C -0.747 174.662 175.328 0.134 0.000 1.008 92 H CA -0.498 55.590 56.048 0.067 0.000 1.317 92 H CB 1.457 31.227 29.762 0.014 0.000 1.670 92 H HN -0.050 nan 8.280 nan 0.000 0.516 93 I N 4.619 125.313 120.570 0.207 0.000 2.362 93 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 93 I C -0.046 176.119 176.117 0.080 0.000 0.994 93 I CA -0.553 60.832 61.300 0.142 0.000 1.158 93 I CB 1.536 39.557 38.000 0.035 0.000 1.315 93 I HN 0.329 nan 8.210 nan 0.000 0.451 94 I N 7.292 127.880 120.570 0.030 0.000 2.330 94 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 94 I C -0.060 175.817 176.117 -0.399 0.000 1.001 94 I CA -0.269 60.866 61.300 -0.275 0.000 1.193 94 I CB 1.125 38.949 38.000 -0.293 0.000 1.345 94 I HN 0.391 nan 8.210 nan 0.000 0.461 95 I N 6.328 126.685 120.570 -0.355 0.000 2.278 95 I HA 0.120 4.290 4.170 -0.000 0.000 0.296 95 I C 0.011 175.927 176.117 -0.335 0.000 1.121 95 I CA -0.113 61.006 61.300 -0.301 0.000 1.267 95 I CB 0.507 38.419 38.000 -0.146 0.000 1.447 95 I HN 0.590 nan 8.210 nan 0.000 0.509 96 C N 6.370 125.347 119.300 -0.539 0.000 2.285 96 C HA 0.739 5.199 4.460 -0.000 0.000 0.335 96 C C 0.984 175.985 174.990 0.017 0.000 1.267 96 C CA -0.169 58.701 59.018 -0.247 0.000 1.762 96 C CB -0.612 26.782 27.740 -0.577 0.000 2.365 96 C HN 0.905 nan 8.230 nan 0.000 0.527 97 G N 3.617 112.510 108.800 0.155 0.000 2.613 97 G HA2 0.763 4.723 3.960 -0.000 0.000 0.303 97 G HA3 0.763 4.723 3.960 -0.000 0.000 0.303 97 G C -1.118 173.965 174.900 0.305 0.000 1.312 97 G CA -0.372 44.836 45.100 0.180 0.000 1.036 97 G HN 1.050 nan 8.290 nan 0.000 0.513 98 H N -3.293 115.844 119.070 0.111 0.000 3.017 98 H HA 0.653 5.209 4.556 -0.000 0.000 0.346 98 H C -0.083 175.263 175.328 0.031 0.000 1.286 98 H CA -0.441 55.677 56.048 0.117 0.000 1.120 98 H CB 0.895 30.773 29.762 0.195 0.000 1.860 98 H HN 0.698 nan 8.280 nan 0.000 0.542 99 T N -0.739 113.831 114.554 0.027 0.000 2.828 99 T HA 0.115 4.465 4.350 -0.000 0.000 0.290 99 T C 0.642 175.338 174.700 -0.006 0.000 1.019 99 T CA -0.220 61.848 62.100 -0.053 0.000 1.031 99 T CB 0.402 69.251 68.868 -0.031 0.000 1.001 99 T HN 1.092 nan 8.240 nan 0.000 0.531 100 N N -0.219 118.466 118.700 -0.024 0.000 2.669 100 N HA -0.222 4.518 4.740 -0.000 0.000 0.266 100 N C -0.583 174.918 175.510 -0.015 0.000 1.024 100 N CA 0.082 53.195 53.050 0.104 0.000 0.766 100 N CB -1.149 37.447 38.487 0.181 0.000 0.898 100 N HN 0.842 nan 8.380 nan 0.000 0.548 101 C N 1.228 120.282 119.300 -0.411 0.000 2.285 101 C HA 0.592 5.052 4.460 -0.000 0.000 0.335 101 C C 2.176 176.976 174.990 -0.316 0.000 1.267 101 C CA 0.130 58.886 59.018 -0.436 0.000 1.762 101 C CB 0.091 27.345 27.740 -0.811 0.000 2.365 101 C HN 0.613 nan 8.230 nan 0.000 0.527 102 G N 4.304 113.103 108.800 -0.002 0.000 2.469 102 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 102 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 102 G C 1.546 176.459 174.900 0.022 0.000 1.136 102 G CA 1.183 46.326 45.100 0.072 0.000 0.759 102 G HN 1.112 nan 8.290 nan 0.000 0.562 103 G N 1.124 109.925 108.800 0.002 0.000 2.421 103 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 103 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 103 G C 1.655 176.531 174.900 -0.040 0.000 1.171 103 G CA 0.977 46.096 45.100 0.032 0.000 0.775 103 G HN 0.308 nan 8.290 nan 0.000 0.543 104 I N 1.037 121.504 120.570 -0.171 0.000 2.179 104 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 104 I C 2.511 178.517 176.117 -0.186 0.000 1.088 104 I CA 1.067 62.232 61.300 -0.226 0.000 1.357 104 I CB -1.512 36.279 38.000 -0.348 0.000 1.051 104 I HN 0.198 nan 8.210 nan 0.000 0.409 105 H N 1.054 120.065 119.070 -0.099 0.000 2.352 105 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 105 H C 2.291 177.573 175.328 -0.077 0.000 1.097 105 H CA 1.651 57.640 56.048 -0.098 0.000 1.311 105 H CB -0.527 29.201 29.762 -0.056 0.000 1.377 105 H HN 0.326 nan 8.280 nan 0.000 0.504 106 A N 1.238 124.108 122.820 0.083 0.000 1.873 106 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 106 A C 2.753 180.360 177.584 0.039 0.000 1.186 106 A CA 1.900 53.975 52.037 0.064 0.000 0.616 106 A CB -1.026 18.020 19.000 0.077 0.000 0.823 106 A HN 0.438 nan 8.150 nan 0.000 0.442 107 A N -0.218 122.609 122.820 0.011 0.000 1.896 107 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 107 A C 2.264 179.832 177.584 -0.026 0.000 1.206 107 A CA 2.362 54.396 52.037 -0.004 0.000 0.647 107 A CB -0.663 18.308 19.000 -0.047 0.000 0.828 107 A HN 0.564 nan 8.150 nan 0.000 0.455 108 M N -0.783 118.693 119.600 -0.206 0.000 2.419 108 M HA 0.119 4.599 4.480 -0.000 0.000 0.264 108 M C 1.240 177.492 176.300 -0.080 0.000 1.082 108 M CA 0.452 55.465 55.300 -0.479 0.000 1.119 108 M CB -0.376 31.796 32.600 -0.714 0.000 1.398 108 M HN 0.460 nan 8.290 nan 0.000 0.453 109 A N 0.263 123.088 122.820 0.009 0.000 2.272 109 A HA 0.087 4.407 4.320 -0.000 0.000 0.275 109 A C 0.577 178.231 177.584 0.116 0.000 1.096 109 A CA -0.251 51.825 52.037 0.064 0.000 0.822 109 A CB 0.295 19.323 19.000 0.047 0.000 1.088 109 A HN 0.185 nan 8.150 nan 0.000 0.495 110 D N -0.748 119.715 120.400 0.105 0.000 2.360 110 D HA 0.086 4.726 4.640 -0.000 0.000 0.210 110 D C 0.404 176.752 176.300 0.080 0.000 1.047 110 D CA 0.306 54.370 54.000 0.108 0.000 0.854 110 D CB -0.019 40.840 40.800 0.099 0.000 0.936 110 D HN 0.485 nan 8.370 nan 0.000 0.514 111 K N 0.961 121.401 120.400 0.067 0.000 2.436 111 K HA -0.025 4.295 4.320 -0.000 0.000 0.275 111 K C -0.243 176.391 176.600 0.056 0.000 0.999 111 K CA -0.205 56.115 56.287 0.054 0.000 0.980 111 K CB 0.558 33.086 32.500 0.047 0.000 0.919 111 K HN -0.166 nan 8.250 nan 0.000 0.484 112 D N 4.328 124.756 120.400 0.048 0.000 2.338 112 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 112 D C -0.336 175.990 176.300 0.043 0.000 1.237 112 D CA 0.139 54.167 54.000 0.046 0.000 0.883 112 D CB 0.400 41.223 40.800 0.039 0.000 1.087 112 D HN 0.433 nan 8.370 nan 0.000 0.485 113 L N 3.774 125.027 121.223 0.050 0.000 3.218 113 L HA 0.350 4.690 4.340 -0.000 0.000 0.279 113 L C 1.583 178.481 176.870 0.047 0.000 1.287 113 L CA -0.371 54.498 54.840 0.047 0.000 1.024 113 L CB 0.104 42.197 42.059 0.057 0.000 1.409 113 L HN 0.671 nan 8.230 nan 0.000 0.580 114 G N 0.799 109.625 108.800 0.044 0.000 2.622 114 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.307 114 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.307 114 G C 0.681 175.615 174.900 0.057 0.000 1.226 114 G CA 0.412 45.537 45.100 0.042 0.000 0.997 114 G HN 0.110 nan 8.290 nan 0.000 0.551 115 L N 0.944 122.199 121.223 0.053 0.000 2.189 115 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 115 L C 2.949 179.891 176.870 0.121 0.000 1.097 115 L CA 1.950 56.835 54.840 0.075 0.000 0.764 115 L CB -0.863 41.221 42.059 0.043 0.000 0.900 115 L HN 0.536 nan 8.230 nan 0.000 0.436 116 I N -0.748 119.883 120.570 0.100 0.000 2.361 116 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 116 I C 1.941 178.171 176.117 0.188 0.000 1.133 116 I CA 1.126 62.518 61.300 0.154 0.000 1.413 116 I CB -0.402 37.659 38.000 0.102 0.000 1.073 116 I HN 0.392 nan 8.210 nan 0.000 0.424 117 N N 0.926 119.702 118.700 0.126 0.000 2.058 117 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 117 N C 1.569 177.137 175.510 0.097 0.000 1.037 117 N CA 1.462 54.571 53.050 0.098 0.000 0.848 117 N CB -0.271 38.257 38.487 0.070 0.000 1.021 117 N HN 0.350 nan 8.380 nan 0.000 0.422 118 N N 0.149 118.918 118.700 0.115 0.000 2.060 118 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 118 N C 1.434 177.049 175.510 0.175 0.000 1.028 118 N CA 1.188 54.306 53.050 0.114 0.000 0.861 118 N CB -0.363 38.217 38.487 0.155 0.000 1.029 118 N HN 0.505 nan 8.380 nan 0.000 0.428 119 W N 2.010 123.354 121.300 0.073 0.000 2.388 119 W HA 0.002 4.662 4.660 -0.000 0.000 0.294 119 W C 1.455 178.057 176.519 0.138 0.000 1.212 119 W CA 0.604 58.032 57.345 0.139 0.000 1.271 119 W CB -0.022 29.491 29.460 0.087 0.000 1.126 119 W HN 0.024 nan 8.180 nan 0.000 0.535 120 L N 0.453 121.785 121.223 0.182 0.000 2.558 120 L HA -0.088 4.252 4.340 -0.000 0.000 0.225 120 L C 2.349 179.195 176.870 -0.040 0.000 1.128 120 L CA -0.137 54.734 54.840 0.052 0.000 0.868 120 L CB -0.582 41.544 42.059 0.112 0.000 1.006 120 L HN -0.050 nan 8.230 nan 0.000 0.454 121 L N -0.441 120.730 121.223 -0.088 0.000 2.079 121 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 121 L C 2.763 179.463 176.870 -0.283 0.000 1.081 121 L CA 1.153 55.874 54.840 -0.198 0.000 0.752 121 L CB -0.503 41.415 42.059 -0.234 0.000 0.896 121 L HN 0.424 nan 8.230 nan 0.000 0.433 122 H N -0.423 118.536 119.070 -0.185 0.000 2.387 122 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 122 H C 2.286 177.516 175.328 -0.163 0.000 1.099 122 H CA 1.563 57.483 56.048 -0.212 0.000 1.315 122 H CB 0.045 29.598 29.762 -0.347 0.000 1.380 122 H HN 0.361 nan 8.280 nan 0.000 0.513 123 I N 0.693 121.236 120.570 -0.045 0.000 2.353 123 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 123 I C 2.425 178.552 176.117 0.017 0.000 1.119 123 I CA 0.732 62.022 61.300 -0.017 0.000 1.417 123 I CB -0.435 37.545 38.000 -0.032 0.000 1.078 123 I HN 0.184 nan 8.210 nan 0.000 0.421 124 R N 0.792 121.259 120.500 -0.056 0.000 2.096 124 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 124 R C 1.839 177.923 176.300 -0.359 0.000 1.127 124 R CA 1.371 57.375 56.100 -0.160 0.000 0.968 124 R CB -0.302 29.784 30.300 -0.357 0.000 0.861 124 R HN 0.326 nan 8.270 nan 0.000 0.440 125 D N 0.874 121.134 120.400 -0.232 0.000 2.116 125 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 125 D C 1.864 178.189 176.300 0.043 0.000 0.998 125 D CA 1.213 55.147 54.000 -0.111 0.000 0.836 125 D CB -0.171 40.597 40.800 -0.054 0.000 0.951 125 D HN 0.190 nan 8.370 nan 0.000 0.449 126 I N -0.271 120.365 120.570 0.110 0.000 2.179 126 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 126 I C 2.290 178.641 176.117 0.390 0.000 1.088 126 I CA 0.693 62.144 61.300 0.253 0.000 1.357 126 I CB -0.222 37.915 38.000 0.227 0.000 1.051 126 I HN 0.151 nan 8.210 nan 0.000 0.409 127 W N 1.927 123.288 121.300 0.102 0.000 2.317 127 W HA -0.288 4.372 4.660 -0.000 0.000 0.318 127 W C 2.248 178.973 176.519 0.342 0.000 1.227 127 W CA 1.564 59.014 57.345 0.175 0.000 1.269 127 W CB -0.827 28.681 29.460 0.079 0.000 1.155 127 W HN 0.073 nan 8.180 nan 0.000 0.484 128 F N 0.880 120.828 119.950 -0.004 0.000 2.128 128 F HA -0.067 4.460 4.527 0.000 0.000 0.295 128 F C 2.498 178.242 175.800 -0.093 0.000 1.100 128 F CA 1.621 59.501 58.000 -0.201 0.000 1.260 128 F CB -1.676 37.197 39.000 -0.212 0.000 1.009 128 F HN -0.067 nan 8.300 nan 0.000 0.476 129 K N -0.300 120.175 120.400 0.126 0.000 2.089 129 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 129 K C 0.820 177.288 176.600 -0.221 0.000 1.048 129 K CA 1.751 57.984 56.287 -0.088 0.000 0.926 129 K CB -0.239 32.160 32.500 -0.170 0.000 0.714 129 K HN 0.318 nan 8.250 nan 0.000 0.448 130 H N -1.320 117.858 119.070 0.179 0.000 2.503 130 H HA 0.130 4.686 4.556 -0.000 0.000 0.296 130 H C 1.264 176.714 175.328 0.204 0.000 1.097 130 H CA 0.297 56.449 56.048 0.175 0.000 1.055 130 H CB 0.757 30.621 29.762 0.170 0.000 1.580 130 H HN 0.390 nan 8.280 nan 0.000 0.546 131 G N 0.277 109.201 108.800 0.207 0.000 2.422 131 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 131 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 131 G C 1.477 176.460 174.900 0.138 0.000 1.146 131 G CA 0.845 46.022 45.100 0.129 0.000 0.769 131 G HN 0.470 nan 8.290 nan 0.000 0.547 132 H N 0.077 119.181 119.070 0.057 0.000 2.251 132 H HA -0.101 4.455 4.556 -0.000 0.000 0.294 132 H C 2.391 177.766 175.328 0.079 0.000 1.078 132 H CA 1.933 58.009 56.048 0.048 0.000 1.246 132 H CB -0.327 29.455 29.762 0.033 0.000 1.358 132 H HN 0.199 nan 8.280 nan 0.000 0.488 133 L N 0.240 121.601 121.223 0.230 0.000 1.990 133 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 133 L C 2.302 179.230 176.870 0.096 0.000 1.072 133 L CA 1.802 56.735 54.840 0.154 0.000 0.755 133 L CB -0.881 41.297 42.059 0.199 0.000 0.889 133 L HN 0.464 nan 8.230 nan 0.000 0.432 134 L N -0.870 120.458 121.223 0.174 0.000 2.109 134 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 134 L C 2.529 179.496 176.870 0.162 0.000 1.086 134 L CA 1.042 56.000 54.840 0.197 0.000 0.760 134 L CB -1.275 41.003 42.059 0.364 0.000 0.910 134 L HN 0.455 nan 8.230 nan 0.000 0.437 135 G N 0.266 109.143 108.800 0.128 0.000 2.491 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 135 G C 1.617 176.522 174.900 0.008 0.000 1.180 135 G CA 0.794 45.932 45.100 0.062 0.000 0.774 135 G HN 0.289 nan 8.290 nan 0.000 0.562 136 K N 0.029 120.397 120.400 -0.053 0.000 2.015 136 K HA -0.073 4.247 4.320 -0.000 0.000 0.216 136 K C 1.220 177.816 176.600 -0.008 0.000 1.052 136 K CA 0.525 56.777 56.287 -0.057 0.000 0.937 136 K CB -0.611 31.838 32.500 -0.085 0.000 0.719 136 K HN 0.256 nan 8.250 nan 0.000 0.446 137 L N 1.845 123.078 121.223 0.016 0.000 2.506 137 L HA -0.039 4.301 4.340 -0.000 0.000 0.281 137 L C 0.857 177.741 176.870 0.023 0.000 1.228 137 L CA -0.293 54.560 54.840 0.022 0.000 0.850 137 L CB 0.309 42.387 42.059 0.032 0.000 1.110 137 L HN 0.157 nan 8.230 nan 0.000 0.496 138 S N 3.340 119.049 115.700 0.015 0.000 2.737 138 S HA -0.005 4.465 4.470 -0.000 0.000 0.315 138 S C -1.235 173.376 174.600 0.017 0.000 1.236 138 S CA -1.062 57.146 58.200 0.013 0.000 1.093 138 S CB 0.468 63.672 63.200 0.007 0.000 0.832 138 S HN 0.399 nan 8.310 nan 0.000 0.507 139 P HA -0.237 nan 4.420 nan 0.000 0.222 139 P C 1.007 178.310 177.300 0.005 0.000 1.157 139 P CA 1.983 65.097 63.100 0.023 0.000 0.905 139 P CB 0.037 31.749 31.700 0.021 0.000 0.792 140 E N -0.503 119.697 120.200 -0.001 0.000 2.031 140 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 140 E C 1.836 178.440 176.600 0.005 0.000 0.994 140 E CA 1.089 57.486 56.400 -0.006 0.000 0.800 140 E CB -0.915 28.780 29.700 -0.010 0.000 0.752 140 E HN 0.196 nan 8.360 nan 0.000 0.447 141 K N 0.761 121.164 120.400 0.005 0.000 2.280 141 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 141 K C 2.057 178.657 176.600 0.000 0.000 1.047 141 K CA 0.668 56.958 56.287 0.004 0.000 0.942 141 K CB -0.199 32.303 32.500 0.004 0.000 0.739 141 K HN 0.095 nan 8.250 nan 0.000 0.457 142 R N 0.789 121.290 120.500 0.001 0.000 2.103 142 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 142 R C 2.209 178.474 176.300 -0.060 0.000 1.142 142 R CA 1.583 57.676 56.100 -0.011 0.000 0.960 142 R CB -0.211 30.089 30.300 -0.001 0.000 0.858 142 R HN 0.201 nan 8.270 nan 0.000 0.439 143 A N 0.802 123.593 122.820 -0.048 0.000 1.908 143 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 143 A C 1.641 179.176 177.584 -0.082 0.000 1.181 143 A CA 1.992 53.995 52.037 -0.057 0.000 0.627 143 A CB -0.494 18.588 19.000 0.136 0.000 0.818 143 A HN 0.335 nan 8.150 nan 0.000 0.445 144 D N -1.441 118.937 120.400 -0.037 0.000 2.224 144 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 144 D C 1.770 178.045 176.300 -0.042 0.000 0.965 144 D CA 1.268 55.241 54.000 -0.045 0.000 0.852 144 D CB -0.182 40.606 40.800 -0.020 0.000 0.947 144 D HN 0.411 nan 8.370 nan 0.000 0.494 145 M N 0.201 119.781 119.600 -0.032 0.000 2.123 145 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 145 M C 1.688 177.965 176.300 -0.038 0.000 1.069 145 M CA 1.006 56.292 55.300 -0.024 0.000 1.133 145 M CB -0.456 32.143 32.600 -0.002 0.000 1.356 145 M HN 0.031 nan 8.290 nan 0.000 0.415 146 L N -0.188 121.004 121.223 -0.053 0.000 2.127 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 146 L C 1.904 178.732 176.870 -0.070 0.000 1.089 146 L CA 2.088 56.892 54.840 -0.059 0.000 0.757 146 L CB -1.259 40.721 42.059 -0.131 0.000 0.899 146 L HN 0.408 nan 8.230 nan 0.000 0.434 147 T N -0.653 113.845 114.554 -0.093 0.000 2.737 147 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 147 T C 1.875 176.553 174.700 -0.037 0.000 1.038 147 T CA 1.661 63.704 62.100 -0.094 0.000 1.144 147 T CB -0.064 68.725 68.868 -0.132 0.000 0.866 147 T HN 0.329 nan 8.240 nan 0.000 0.434 148 K N 0.729 121.116 120.400 -0.022 0.000 2.002 148 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 148 K C 2.223 178.821 176.600 -0.005 0.000 1.048 148 K CA 1.245 57.537 56.287 0.008 0.000 0.930 148 K CB -0.356 32.148 32.500 0.007 0.000 0.714 148 K HN 0.281 nan 8.250 nan 0.000 0.438 149 I N 1.444 121.984 120.570 -0.050 0.000 2.163 149 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 149 I C 2.313 178.427 176.117 -0.006 0.000 1.085 149 I CA 1.256 62.497 61.300 -0.098 0.000 1.347 149 I CB -0.479 37.395 38.000 -0.209 0.000 1.044 149 I HN 0.268 nan 8.210 nan 0.000 0.408 150 N N 1.038 119.742 118.700 0.006 0.000 2.037 150 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 150 N C 1.722 177.255 175.510 0.038 0.000 1.034 150 N CA 1.894 54.959 53.050 0.025 0.000 0.861 150 N CB -0.364 38.117 38.487 -0.009 0.000 1.039 150 N HN 0.121 nan 8.380 nan 0.000 0.427 151 V N 0.774 120.710 119.914 0.037 0.000 2.287 151 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 151 V C 2.467 178.607 176.094 0.078 0.000 1.053 151 V CA 1.966 64.294 62.300 0.048 0.000 1.027 151 V CB -1.388 30.477 31.823 0.070 0.000 0.646 151 V HN 0.518 nan 8.190 nan 0.000 0.447 152 A N -0.220 122.666 122.820 0.108 0.000 1.873 152 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 152 A C 2.218 179.962 177.584 0.266 0.000 1.193 152 A CA 1.983 54.138 52.037 0.197 0.000 0.629 152 A CB -0.528 18.572 19.000 0.168 0.000 0.826 152 A HN 0.553 nan 8.150 nan 0.000 0.447 153 E N -0.311 120.031 120.200 0.237 0.000 2.077 153 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 153 E C 2.222 178.881 176.600 0.098 0.000 0.989 153 E CA 1.279 57.801 56.400 0.204 0.000 0.800 153 E CB -0.369 29.452 29.700 0.203 0.000 0.746 153 E HN 0.627 nan 8.360 nan 0.000 0.452 154 Q N 0.354 120.183 119.800 0.049 0.000 2.119 154 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 154 Q C 2.495 178.494 176.000 -0.001 0.000 0.972 154 Q CA 0.633 56.428 55.803 -0.013 0.000 0.847 154 Q CB -0.653 28.069 28.738 -0.026 0.000 0.903 154 Q HN 0.169 nan 8.270 nan 0.000 0.433 155 V N 0.455 120.391 119.914 0.038 0.000 2.295 155 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 155 V C 2.086 178.229 176.094 0.081 0.000 1.049 155 V CA 1.691 64.017 62.300 0.043 0.000 1.024 155 V CB -0.775 31.085 31.823 0.061 0.000 0.648 155 V HN 0.232 nan 8.190 nan 0.000 0.447 156 Y N 2.023 122.270 120.300 -0.088 0.000 2.151 156 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 156 Y C 2.497 178.322 175.900 -0.125 0.000 1.166 156 Y CA 1.871 59.840 58.100 -0.217 0.000 1.163 156 Y CB -0.521 37.538 38.460 -0.668 0.000 0.974 156 Y HN 0.348 nan 8.280 nan 0.000 0.511 157 N N 0.035 118.696 118.700 -0.065 0.000 2.058 157 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 157 N C 1.938 177.396 175.510 -0.087 0.000 1.037 157 N CA 1.424 54.443 53.050 -0.051 0.000 0.848 157 N CB -1.063 37.367 38.487 -0.096 0.000 1.021 157 N HN 0.389 nan 8.380 nan 0.000 0.422 158 L N 1.110 122.284 121.223 -0.082 0.000 2.013 158 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 158 L C 1.926 178.707 176.870 -0.148 0.000 1.073 158 L CA 2.013 56.791 54.840 -0.103 0.000 0.753 158 L CB -1.218 40.793 42.059 -0.079 0.000 0.890 158 L HN 0.224 nan 8.230 nan 0.000 0.432 159 G N -1.618 107.125 108.800 -0.095 0.000 2.679 159 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 159 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 159 G C 1.622 176.468 174.900 -0.090 0.000 1.137 159 G CA 0.462 45.535 45.100 -0.044 0.000 0.787 159 G HN 0.428 nan 8.290 nan 0.000 0.534 160 R N -0.771 119.610 120.500 -0.199 0.000 2.365 160 R HA 0.156 4.496 4.340 -0.000 0.000 0.223 160 R C 0.600 176.776 176.300 -0.206 0.000 0.899 160 R CA -0.102 55.859 56.100 -0.231 0.000 1.059 160 R CB 0.285 30.349 30.300 -0.392 0.000 1.086 160 R HN 0.088 nan 8.270 nan 0.000 0.522 161 T N 0.707 115.145 114.554 -0.194 0.000 2.946 161 T HA -0.081 4.269 4.350 -0.000 0.000 0.312 161 T C 1.393 175.975 174.700 -0.196 0.000 1.066 161 T CA 0.580 62.570 62.100 -0.183 0.000 1.138 161 T CB 0.997 69.754 68.868 -0.186 0.000 1.014 161 T HN 0.324 nan 8.240 nan 0.000 0.544 162 S N 2.919 118.522 115.700 -0.163 0.000 2.461 162 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 162 S C 1.968 176.469 174.600 -0.165 0.000 1.005 162 S CA 0.278 58.392 58.200 -0.143 0.000 0.942 162 S CB -0.465 62.670 63.200 -0.108 0.000 0.776 162 S HN 0.701 nan 8.310 nan 0.000 0.514 163 I N 1.452 121.915 120.570 -0.178 0.000 2.127 163 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 163 I C 2.453 178.393 176.117 -0.295 0.000 1.075 163 I CA 1.244 62.429 61.300 -0.192 0.000 1.334 163 I CB -0.645 37.256 38.000 -0.164 0.000 1.040 163 I HN 0.204 nan 8.210 nan 0.000 0.405 164 V N 0.715 120.385 119.914 -0.407 0.000 2.283 164 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 164 V C 2.466 178.043 176.094 -0.860 0.000 1.039 164 V CA 1.615 63.469 62.300 -0.744 0.000 1.016 164 V CB -0.694 30.625 31.823 -0.840 0.000 0.650 164 V HN 0.332 nan 8.190 nan 0.000 0.449 165 K N 0.188 120.288 120.400 -0.499 0.000 2.127 165 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 165 K C 2.407 178.957 176.600 -0.084 0.000 1.047 165 K CA 1.927 58.121 56.287 -0.155 0.000 0.927 165 K CB -0.364 32.106 32.500 -0.051 0.000 0.716 165 K HN 0.423 nan 8.250 nan 0.000 0.450 166 S N 0.721 116.332 115.700 -0.149 0.000 2.338 166 S HA -0.129 4.341 4.470 -0.000 0.000 0.218 166 S C 2.156 176.699 174.600 -0.095 0.000 1.032 166 S CA 1.126 59.271 58.200 -0.093 0.000 0.999 166 S CB -0.315 62.825 63.200 -0.100 0.000 0.905 166 S HN 0.459 nan 8.310 nan 0.000 0.439 167 A N 1.783 124.482 122.820 -0.201 0.000 1.896 167 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 167 A C 1.935 179.507 177.584 -0.020 0.000 1.206 167 A CA 1.974 53.905 52.037 -0.176 0.000 0.647 167 A CB -1.137 17.674 19.000 -0.315 0.000 0.828 167 A HN 0.651 nan 8.150 nan 0.000 0.455 168 W N -0.644 120.620 121.300 -0.059 0.000 2.354 168 W HA -0.063 4.597 4.660 -0.000 0.000 0.315 168 W C 2.335 178.828 176.519 -0.044 0.000 1.206 168 W CA 0.950 58.263 57.345 -0.053 0.000 1.290 168 W CB -1.417 28.012 29.460 -0.052 0.000 1.152 168 W HN 0.526 nan 8.180 nan 0.000 0.489 169 E N -0.011 120.310 120.200 0.203 0.000 2.130 169 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 169 E C 1.939 178.575 176.600 0.059 0.000 0.998 169 E CA 1.919 58.380 56.400 0.101 0.000 0.806 169 E CB -0.257 29.477 29.700 0.057 0.000 0.738 169 E HN 0.273 nan 8.360 nan 0.000 0.459 170 R N -0.613 119.913 120.500 0.042 0.000 2.363 170 R HA 0.163 4.503 4.340 -0.000 0.000 0.236 170 R C 0.996 177.313 176.300 0.029 0.000 0.966 170 R CA 0.637 56.749 56.100 0.020 0.000 1.100 170 R CB 0.041 30.338 30.300 -0.005 0.000 1.125 170 R HN 0.133 nan 8.270 nan 0.000 0.514 171 G N 1.084 109.920 108.800 0.060 0.000 2.168 171 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.263 171 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.263 171 G C -0.033 174.899 174.900 0.054 0.000 0.977 171 G CA 0.646 45.779 45.100 0.055 0.000 0.659 171 G HN 0.663 nan 8.290 nan 0.000 0.533 172 Q N 0.468 120.302 119.800 0.055 0.000 2.364 172 Q HA 0.344 4.684 4.340 -0.000 0.000 0.267 172 Q C 0.482 176.530 176.000 0.081 0.000 0.999 172 Q CA -0.180 55.643 55.803 0.032 0.000 0.886 172 Q CB 0.438 29.168 28.738 -0.015 0.000 1.243 172 Q HN 0.311 nan 8.270 nan 0.000 0.415 173 K N 3.736 124.154 120.400 0.031 0.000 2.339 173 K HA 0.259 4.579 4.320 -0.000 0.000 0.286 173 K C -1.377 175.227 176.600 0.006 0.000 1.050 173 K CA -0.310 55.992 56.287 0.026 0.000 0.956 173 K CB 0.360 32.843 32.500 -0.029 0.000 0.990 173 K HN 0.545 nan 8.250 nan 0.000 0.475 174 L N 2.907 124.195 121.223 0.108 0.000 2.710 174 L HA 0.200 4.540 4.340 -0.000 0.000 0.262 174 L C -1.443 175.572 176.870 0.240 0.000 0.940 174 L CA -0.085 54.809 54.840 0.089 0.000 0.944 174 L CB 1.721 43.799 42.059 0.032 0.000 1.348 174 L HN 0.562 nan 8.230 nan 0.000 0.425 175 S N 5.278 120.997 115.700 0.032 0.000 2.478 175 S HA 0.828 5.298 4.470 -0.000 0.000 0.312 175 S C -0.577 173.953 174.600 -0.117 0.000 1.094 175 S CA -0.812 57.392 58.200 0.007 0.000 1.081 175 S CB 1.239 64.483 63.200 0.073 0.000 1.007 175 S HN 0.633 nan 8.310 nan 0.000 0.475 176 L N 4.496 125.629 121.223 -0.149 0.000 2.312 176 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 176 L C 0.066 176.604 176.870 -0.553 0.000 1.070 176 L CA -0.683 54.037 54.840 -0.199 0.000 0.805 176 L CB 0.600 42.657 42.059 -0.004 0.000 1.174 176 L HN 0.683 nan 8.230 nan 0.000 0.434 177 H N 1.754 120.689 119.070 -0.226 0.000 2.600 177 H HA 0.433 4.989 4.556 -0.000 0.000 0.357 177 H C -0.288 174.647 175.328 -0.655 0.000 1.106 177 H CA -0.692 55.042 56.048 -0.522 0.000 1.193 177 H CB 2.414 31.560 29.762 -1.027 0.000 1.594 177 H HN 0.763 nan 8.280 nan 0.000 0.526 178 G N 2.578 111.144 108.800 -0.389 0.000 2.533 178 G HA2 0.351 4.311 3.960 -0.000 0.000 0.310 178 G HA3 0.351 4.311 3.960 -0.000 0.000 0.310 178 G C -1.139 173.735 174.900 -0.042 0.000 1.266 178 G CA -0.408 44.556 45.100 -0.226 0.000 0.967 178 G HN 0.356 nan 8.290 nan 0.000 0.493 179 W N 1.291 122.661 121.300 0.118 0.000 2.762 179 W HA 0.687 5.347 4.660 0.000 0.000 0.355 179 W C -0.733 175.929 176.519 0.239 0.000 1.124 179 W CA -1.190 56.284 57.345 0.215 0.000 1.141 179 W CB 2.022 31.659 29.460 0.295 0.000 1.432 179 W HN 0.250 nan 8.180 nan 0.000 0.586 180 V N 1.926 122.175 119.914 0.558 0.000 2.482 180 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 180 V C -1.217 175.043 176.094 0.276 0.000 1.026 180 V CA -1.029 61.475 62.300 0.339 0.000 0.856 180 V CB 1.316 33.248 31.823 0.183 0.000 1.001 180 V HN 0.376 nan 8.190 nan 0.000 0.424 181 Y N 4.027 124.353 120.300 0.044 0.000 2.313 181 Y HA 0.508 5.058 4.550 0.000 0.000 0.332 181 Y C 0.093 175.927 175.900 -0.110 0.000 1.071 181 Y CA -0.319 57.587 58.100 -0.323 0.000 1.169 181 Y CB 1.208 39.369 38.460 -0.498 0.000 1.192 181 Y HN 0.714 nan 8.280 nan 0.000 0.487 182 D N 5.510 125.398 120.400 -0.854 0.000 2.232 182 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 182 D C 1.047 176.811 176.300 -0.893 0.000 1.093 182 D CA -0.035 53.615 54.000 -0.583 0.000 0.845 182 D CB 2.194 42.791 40.800 -0.339 0.000 1.124 182 D HN 0.708 nan 8.370 nan 0.000 0.467 183 V N 4.868 124.575 119.914 -0.345 0.000 2.277 183 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 183 V C 1.009 177.014 176.094 -0.147 0.000 1.067 183 V CA 1.962 64.197 62.300 -0.109 0.000 1.047 183 V CB -0.277 31.561 31.823 0.026 0.000 0.649 183 V HN 0.625 nan 8.190 nan 0.000 0.447 184 N N -0.764 117.837 118.700 -0.165 0.000 2.321 184 N HA 0.159 4.899 4.740 -0.000 0.000 0.242 184 N C -0.179 175.251 175.510 -0.133 0.000 1.141 184 N CA 0.645 53.630 53.050 -0.108 0.000 0.864 184 N CB 0.567 39.017 38.487 -0.061 0.000 1.100 184 N HN 0.596 nan 8.380 nan 0.000 0.510 185 D N -1.289 118.973 120.400 -0.230 0.000 2.489 185 D HA 0.147 4.787 4.640 -0.000 0.000 0.343 185 D C 0.831 177.009 176.300 -0.203 0.000 1.295 185 D CA 0.483 54.371 54.000 -0.185 0.000 0.908 185 D CB 0.956 41.654 40.800 -0.169 0.000 1.382 185 D HN 0.261 nan 8.370 nan 0.000 0.468 186 G N 0.724 109.331 108.800 -0.323 0.000 2.564 186 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 186 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 186 G C -0.296 174.379 174.900 -0.375 0.000 1.242 186 G CA -0.314 44.656 45.100 -0.216 0.000 0.951 186 G HN 0.135 nan 8.290 nan 0.000 0.564 187 F N 0.557 120.495 119.950 -0.020 0.000 2.412 187 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 187 F C 1.752 177.525 175.800 -0.045 0.000 1.102 187 F CA -0.564 57.433 58.000 -0.005 0.000 1.196 187 F CB 1.166 40.130 39.000 -0.059 0.000 1.144 187 F HN 0.313 nan 8.300 nan 0.000 0.541 188 L N 4.020 125.311 121.223 0.115 0.000 2.651 188 L HA -0.131 4.209 4.340 -0.000 0.000 0.236 188 L C 1.515 178.428 176.870 0.073 0.000 1.173 188 L CA 0.680 55.554 54.840 0.057 0.000 0.843 188 L CB -0.700 41.391 42.059 0.054 0.000 0.964 188 L HN 0.809 nan 8.230 nan 0.000 0.454 189 V N -2.682 117.290 119.914 0.096 0.000 2.305 189 V HA -0.376 3.744 4.120 -0.000 0.000 0.118 189 V C 0.944 177.086 176.094 0.079 0.000 0.453 189 V CA 1.643 63.979 62.300 0.060 0.000 1.312 189 V CB -2.400 29.440 31.823 0.028 0.000 1.544 189 V HN 0.674 nan 8.190 nan 0.000 0.972 190 D N 0.258 120.723 120.400 0.109 0.000 2.387 190 D HA -0.001 4.639 4.640 -0.000 0.000 0.257 190 D C 1.815 178.232 176.300 0.196 0.000 1.198 190 D CA 0.976 55.050 54.000 0.125 0.000 0.945 190 D CB 0.064 40.935 40.800 0.120 0.000 0.907 190 D HN 0.722 nan 8.370 nan 0.000 0.518 191 Q N 0.508 120.423 119.800 0.192 0.000 2.221 191 Q HA -0.246 4.094 4.340 -0.000 0.000 0.220 191 Q C 1.464 177.668 176.000 0.341 0.000 1.057 191 Q CA 1.677 57.637 55.803 0.263 0.000 0.949 191 Q CB -2.123 26.698 28.738 0.138 0.000 1.077 191 Q HN 0.507 nan 8.270 nan 0.000 0.436 192 G N 0.051 108.974 108.800 0.205 0.000 2.754 192 G HA2 0.060 4.020 3.960 -0.000 0.000 0.228 192 G HA3 0.060 4.020 3.960 -0.000 0.000 0.228 192 G C -0.154 174.858 174.900 0.187 0.000 1.016 192 G CA 0.702 45.897 45.100 0.158 0.000 0.898 192 G HN 0.776 nan 8.290 nan 0.000 0.463 193 V N 2.288 122.290 119.914 0.146 0.000 3.316 193 V HA -0.107 4.013 4.120 -0.000 0.000 0.442 193 V C -0.149 176.012 176.094 0.111 0.000 0.680 193 V CA 0.860 63.234 62.300 0.124 0.000 1.944 193 V CB -1.571 30.315 31.823 0.104 0.000 2.411 193 V HN 1.270 nan 8.190 nan 0.000 0.490 194 M N 3.370 123.020 119.600 0.084 0.000 2.322 194 M HA 0.798 5.278 4.480 -0.000 0.000 0.285 194 M C -0.798 175.493 176.300 -0.015 0.000 1.119 194 M CA 0.389 55.696 55.300 0.012 0.000 0.953 194 M CB 2.351 35.040 32.600 0.148 0.000 1.701 194 M HN 1.345 nan 8.290 nan 0.000 0.479 195 A N 2.419 125.197 122.820 -0.071 0.000 2.449 195 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 195 A C 0.159 177.678 177.584 -0.109 0.000 1.048 195 A CA -0.149 51.850 52.037 -0.064 0.000 0.708 195 A CB 1.215 20.247 19.000 0.054 0.000 1.274 195 A HN 0.879 nan 8.150 nan 0.000 0.410 196 T N -2.140 112.231 114.554 -0.304 0.000 3.043 196 T HA 0.489 4.839 4.350 -0.000 0.000 0.272 196 T C 0.361 174.389 174.700 -1.119 0.000 0.990 196 T CA 0.597 62.479 62.100 -0.363 0.000 0.897 196 T CB -0.664 68.082 68.868 -0.202 0.000 1.111 196 T HN 1.900 nan 8.240 nan 0.000 0.529 197 S N -0.256 114.507 115.700 -1.561 0.000 2.587 197 S HA 0.594 5.064 4.470 -0.000 0.000 0.269 197 S C 0.294 174.092 174.600 -1.337 0.000 1.154 197 S CA -0.861 56.281 58.200 -1.763 0.000 0.824 197 S CB 2.130 64.885 63.200 -0.741 0.000 1.118 197 S HN 0.024 nan 8.310 nan 0.000 0.462 198 R N 0.904 121.018 120.500 -0.643 0.000 2.120 198 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 198 R C 1.390 177.647 176.300 -0.072 0.000 1.123 198 R CA 2.283 58.349 56.100 -0.057 0.000 0.975 198 R CB -0.937 29.453 30.300 0.151 0.000 0.866 198 R HN 0.775 nan 8.270 nan 0.000 0.446 199 E N -0.789 119.329 120.200 -0.137 0.000 2.072 199 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 199 E C 1.916 178.476 176.600 -0.068 0.000 0.982 199 E CA 1.996 58.354 56.400 -0.070 0.000 0.803 199 E CB -0.695 28.957 29.700 -0.080 0.000 0.755 199 E HN 0.604 nan 8.360 nan 0.000 0.453 200 T N -0.466 113.996 114.554 -0.153 0.000 2.867 200 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 200 T C 1.898 176.580 174.700 -0.031 0.000 1.057 200 T CA 0.800 62.835 62.100 -0.109 0.000 1.136 200 T CB -0.367 68.397 68.868 -0.173 0.000 0.874 200 T HN 0.050 nan 8.240 nan 0.000 0.466 201 L N 1.173 122.383 121.223 -0.023 0.000 1.989 201 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 201 L C 2.760 179.774 176.870 0.239 0.000 1.071 201 L CA 1.857 56.785 54.840 0.147 0.000 0.749 201 L CB -0.665 41.525 42.059 0.218 0.000 0.890 201 L HN 0.075 nan 8.230 nan 0.000 0.431 202 E N -0.067 120.258 120.200 0.209 0.000 2.070 202 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 202 E C 2.230 178.917 176.600 0.145 0.000 1.004 202 E CA 2.058 58.595 56.400 0.229 0.000 0.805 202 E CB -0.389 29.404 29.700 0.154 0.000 0.744 202 E HN 0.589 nan 8.360 nan 0.000 0.451 203 I N -0.077 120.541 120.570 0.080 0.000 2.133 203 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 203 I C 2.652 178.794 176.117 0.041 0.000 1.074 203 I CA 1.147 62.471 61.300 0.040 0.000 1.342 203 I CB -0.434 37.576 38.000 0.016 0.000 1.053 203 I HN 0.009 nan 8.210 nan 0.000 0.404 204 S N -0.216 115.522 115.700 0.063 0.000 2.374 204 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 204 S C 2.135 176.782 174.600 0.080 0.000 1.037 204 S CA 1.760 60.003 58.200 0.072 0.000 1.024 204 S CB -0.436 62.817 63.200 0.089 0.000 0.861 204 S HN 0.484 nan 8.310 nan 0.000 0.456 205 Y N 2.098 122.388 120.300 -0.017 0.000 2.133 205 Y HA 0.032 4.582 4.550 0.000 0.000 0.287 205 Y C 2.382 178.206 175.900 -0.126 0.000 1.134 205 Y CA 1.669 59.711 58.100 -0.096 0.000 1.133 205 Y CB -0.511 37.792 38.460 -0.262 0.000 0.987 205 Y HN 0.125 nan 8.280 nan 0.000 0.502 206 R N 0.412 120.724 120.500 -0.314 0.000 2.148 206 R HA -0.166 4.174 4.340 -0.000 0.000 0.227 206 R C 2.159 178.312 176.300 -0.245 0.000 1.103 206 R CA 1.121 56.994 56.100 -0.379 0.000 0.983 206 R CB -0.620 29.596 30.300 -0.140 0.000 0.874 206 R HN 0.555 nan 8.270 nan 0.000 0.451 207 N N 0.769 119.386 118.700 -0.138 0.000 2.062 207 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 207 N C 1.783 177.237 175.510 -0.094 0.000 1.042 207 N CA 1.326 54.327 53.050 -0.081 0.000 0.845 207 N CB 0.041 38.512 38.487 -0.027 0.000 1.024 207 N HN 0.130 nan 8.380 nan 0.000 0.424 208 A N 2.043 124.806 122.820 -0.095 0.000 1.873 208 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 208 A C 2.134 179.633 177.584 -0.143 0.000 1.193 208 A CA 1.240 53.230 52.037 -0.079 0.000 0.629 208 A CB -0.692 18.288 19.000 -0.032 0.000 0.826 208 A HN 0.320 nan 8.150 nan 0.000 0.447 209 I N 0.014 120.416 120.570 -0.280 0.000 2.208 209 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 209 I C 2.952 178.982 176.117 -0.145 0.000 1.097 209 I CA 1.397 62.534 61.300 -0.272 0.000 1.363 209 I CB -1.774 35.978 38.000 -0.413 0.000 1.051 209 I HN 0.386 nan 8.210 nan 0.000 0.413 210 A N 1.102 123.842 122.820 -0.133 0.000 1.851 210 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 210 A C 2.404 179.962 177.584 -0.044 0.000 1.195 210 A CA 1.527 53.522 52.037 -0.071 0.000 0.622 210 A CB -0.488 18.473 19.000 -0.065 0.000 0.831 210 A HN 0.241 nan 8.150 nan 0.000 0.444 211 R N -0.436 120.038 120.500 -0.043 0.000 2.115 211 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 211 R C 2.004 178.294 176.300 -0.016 0.000 1.133 211 R CA 1.309 57.397 56.100 -0.021 0.000 0.935 211 R CB -1.462 28.831 30.300 -0.011 0.000 0.853 211 R HN 0.463 nan 8.270 nan 0.000 0.433 212 L N 1.088 122.292 121.223 -0.031 0.000 2.127 212 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 212 L C 2.214 179.081 176.870 -0.005 0.000 1.089 212 L CA 1.581 56.405 54.840 -0.026 0.000 0.757 212 L CB -1.207 40.816 42.059 -0.060 0.000 0.899 212 L HN 0.154 nan 8.230 nan 0.000 0.434 213 S N -0.717 114.983 115.700 -0.000 0.000 2.428 213 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 213 S C 1.109 175.732 174.600 0.037 0.000 1.014 213 S CA -0.110 58.112 58.200 0.037 0.000 0.957 213 S CB -0.091 63.135 63.200 0.042 0.000 0.784 213 S HN 0.258 nan 8.310 nan 0.000 0.499 214 I N 4.027 124.608 120.570 0.018 0.000 2.845 214 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 214 I C 0.105 176.234 176.117 0.020 0.000 1.202 214 I CA 0.476 61.787 61.300 0.018 0.000 1.406 214 I CB -0.312 37.694 38.000 0.009 0.000 1.383 214 I HN 0.305 nan 8.210 nan 0.000 0.549 215 L N 0.000 121.237 121.223 0.024 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.852 54.840 0.020 0.000 0.813 215 L CB 0.000 42.073 42.059 0.023 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502