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 1ft0_1_B DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK EGVEYRIAIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRK GVKIDKTDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.317 176.300 0.028 0.000 1.140 66 M CA 0.000 55.314 55.300 0.024 0.000 0.988 66 M CB 0.000 32.611 32.600 0.019 0.000 1.302 67 V N 1.027 120.961 119.914 0.033 0.000 2.789 67 V HA 0.880 5.000 4.120 0.000 0.000 0.311 67 V C -2.756 173.370 176.094 0.053 0.000 1.073 67 V CA -1.579 60.744 62.300 0.039 0.000 0.921 67 V CB 2.029 33.871 31.823 0.032 0.000 1.009 67 V HN 0.117 nan 8.190 nan 0.000 0.426 68 P HA 0.292 nan 4.420 nan 0.000 0.269 68 P C 0.498 177.857 177.300 0.098 0.000 1.209 68 P CA 0.063 63.218 63.100 0.092 0.000 0.776 68 P CB 0.479 32.248 31.700 0.115 0.000 0.876 69 N N 1.250 120.017 118.700 0.111 0.000 2.205 69 N HA -0.092 4.648 4.740 0.000 0.000 0.186 69 N C -0.225 175.346 175.510 0.101 0.000 1.015 69 N CA 1.005 54.118 53.050 0.105 0.000 0.862 69 N CB 0.058 38.613 38.487 0.114 0.000 0.986 69 N HN 0.135 nan 8.380 nan 0.000 0.429 70 V N 0.704 120.682 119.914 0.106 0.000 2.487 70 V HA 0.426 4.546 4.120 0.000 0.000 0.298 70 V C -0.827 175.331 176.094 0.106 0.000 1.028 70 V CA -0.865 61.462 62.300 0.045 0.000 0.860 70 V CB 1.928 33.551 31.823 -0.334 0.000 0.991 70 V HN -0.195 nan 8.190 nan 0.000 0.427 71 V N 5.624 125.601 119.914 0.105 0.000 2.443 71 V HA 0.360 4.480 4.120 0.000 0.000 0.293 71 V C -0.131 175.992 176.094 0.048 0.000 1.021 71 V CA -0.663 61.682 62.300 0.075 0.000 0.848 71 V CB 2.065 33.915 31.823 0.045 0.000 0.998 71 V HN 0.623 nan 8.190 nan 0.000 0.424 72 V N 5.021 124.925 119.914 -0.016 0.000 2.470 72 V HA 0.148 4.268 4.120 0.000 0.000 0.276 72 V C 1.511 177.486 176.094 -0.198 0.000 1.040 72 V CA 0.753 62.949 62.300 -0.173 0.000 1.008 72 V CB 1.044 32.668 31.823 -0.332 0.000 0.990 72 V HN 1.073 nan 8.190 nan 0.000 0.477 73 T N 1.171 115.617 114.554 -0.181 0.000 3.039 73 T HA 0.422 4.772 4.350 0.000 0.000 0.250 73 T C 0.749 175.307 174.700 -0.237 0.000 1.052 73 T CA 0.526 62.523 62.100 -0.172 0.000 1.125 73 T CB 0.515 69.311 68.868 -0.120 0.000 0.908 73 T HN 1.038 nan 8.240 nan 0.000 0.473 74 G N 0.295 108.909 108.800 -0.311 0.000 2.523 74 G HA2 0.535 4.496 3.960 0.000 0.000 0.291 74 G HA3 0.535 4.496 3.960 0.000 0.000 0.291 74 G C -2.455 172.219 174.900 -0.376 0.000 1.450 74 G CA -0.933 43.959 45.100 -0.348 0.000 0.790 74 G HN 0.487 nan 8.290 nan 0.000 0.496 75 L N 0.240 121.232 121.223 -0.385 0.000 2.386 75 L HA 0.888 5.228 4.340 0.000 0.000 0.271 75 L C -0.723 175.975 176.870 -0.287 0.000 0.993 75 L CA -0.420 54.220 54.840 -0.333 0.000 0.819 75 L CB 2.391 44.219 42.059 -0.384 0.000 1.294 75 L HN 0.610 nan 8.230 nan 0.000 0.414 76 T N 5.308 119.711 114.554 -0.250 0.000 2.886 76 T HA 0.458 4.808 4.350 0.000 0.000 0.292 76 T C -0.616 173.947 174.700 -0.229 0.000 1.012 76 T CA -0.420 61.532 62.100 -0.247 0.000 0.982 76 T CB 1.652 70.409 68.868 -0.186 0.000 1.018 76 T HN 0.414 nan 8.240 nan 0.000 0.451 77 L N 3.335 124.375 121.223 -0.304 0.000 2.270 77 L HA 0.400 4.740 4.340 0.000 0.000 0.286 77 L C -0.215 176.590 176.870 -0.108 0.000 1.059 77 L CA -0.836 53.905 54.840 -0.166 0.000 0.839 77 L CB 0.939 42.830 42.059 -0.281 0.000 1.221 77 L HN 0.405 nan 8.230 nan 0.000 0.431 78 V N 3.055 122.956 119.914 -0.021 0.000 2.405 78 V HA 0.067 4.187 4.120 0.000 0.000 0.264 78 V C 0.128 176.253 176.094 0.051 0.000 1.048 78 V CA -0.119 62.168 62.300 -0.023 0.000 0.966 78 V CB 1.004 32.803 31.823 -0.039 0.000 1.015 78 V HN 0.831 nan 8.190 nan 0.000 0.477 79 C N 4.573 123.884 119.300 0.019 0.000 2.522 79 C HA 0.391 4.851 4.460 0.000 0.000 0.344 79 C C 1.689 176.680 174.990 0.002 0.000 1.104 79 C CA -0.264 58.798 59.018 0.073 0.000 1.317 79 C CB 1.070 28.894 27.740 0.139 0.000 1.896 79 C HN 0.963 nan 8.230 nan 0.000 0.443 80 S N 2.394 118.104 115.700 0.017 0.000 2.370 80 S HA -0.144 4.326 4.470 0.000 0.000 0.226 80 S C 1.930 176.494 174.600 -0.060 0.000 1.033 80 S CA 2.075 60.263 58.200 -0.021 0.000 1.011 80 S CB -0.011 63.192 63.200 0.004 0.000 0.852 80 S HN 0.912 nan 8.310 nan 0.000 0.457 81 S N 1.987 117.681 115.700 -0.009 0.000 2.387 81 S HA 0.212 4.683 4.470 0.000 0.000 0.226 81 S C 1.123 175.431 174.600 -0.487 0.000 1.026 81 S CA 0.431 58.594 58.200 -0.062 0.000 0.972 81 S CB -0.472 62.880 63.200 0.252 0.000 0.814 81 S HN 0.647 nan 8.310 nan 0.000 0.477 82 A N 3.463 125.901 122.820 -0.637 0.000 2.598 82 A HA 0.137 4.457 4.320 0.000 0.000 0.239 82 A C -0.530 176.602 177.584 -0.754 0.000 1.032 82 A CA -0.608 50.740 52.037 -1.147 0.000 0.760 82 A CB -0.027 18.678 19.000 -0.492 0.000 0.946 82 A HN 0.296 nan 8.150 nan 0.000 0.512 83 P HA 0.107 nan 4.420 nan 0.000 0.236 83 P C 0.653 177.807 177.300 -0.243 0.000 1.177 83 P CA 1.352 64.198 63.100 -0.422 0.000 0.773 83 P CB 0.370 31.845 31.700 -0.375 0.000 0.878 84 G N 0.708 109.375 108.800 -0.221 0.000 2.725 84 G HA2 0.557 4.517 3.960 0.000 0.000 0.288 84 G HA3 0.557 4.517 3.960 0.000 0.000 0.288 84 G C -3.047 171.787 174.900 -0.111 0.000 1.399 84 G CA -1.245 43.786 45.100 -0.116 0.000 0.859 84 G HN -0.167 nan 8.290 nan 0.000 0.479 85 P HA 0.360 nan 4.420 nan 0.000 0.272 85 P C -0.795 176.437 177.300 -0.113 0.000 1.230 85 P CA -0.191 62.855 63.100 -0.090 0.000 0.788 85 P CB 1.339 33.009 31.700 -0.049 0.000 0.949 86 L N 1.246 122.309 121.223 -0.267 0.000 2.475 86 L HA 0.354 4.694 4.340 0.000 0.000 0.253 86 L C 0.066 176.537 176.870 -0.664 0.000 1.483 86 L CA -0.052 54.350 54.840 -0.730 0.000 0.869 86 L CB 0.672 42.139 42.059 -0.986 0.000 1.086 86 L HN 0.301 nan 8.230 nan 0.000 0.514 87 E N 2.223 122.362 120.200 -0.103 0.000 2.238 87 E HA 0.658 5.008 4.350 0.000 0.000 0.267 87 E C -1.074 175.604 176.600 0.130 0.000 0.887 87 E CA -0.828 55.558 56.400 -0.023 0.000 0.769 87 E CB 3.167 32.828 29.700 -0.066 0.000 1.187 87 E HN 0.257 nan 8.360 nan 0.000 0.416 88 L N 2.216 123.382 121.223 -0.095 0.000 2.319 88 L HA 0.293 4.633 4.340 0.000 0.000 0.281 88 L C -0.443 176.269 176.870 -0.264 0.000 1.005 88 L CA -0.885 53.742 54.840 -0.355 0.000 0.828 88 L CB 1.312 42.857 42.059 -0.856 0.000 1.227 88 L HN 0.511 nan 8.230 nan 0.000 0.415 89 D N 4.391 124.764 120.400 -0.044 0.000 2.359 89 D HA 0.105 4.745 4.640 0.000 0.000 0.250 89 D C 0.790 177.120 176.300 0.049 0.000 1.264 89 D CA -0.016 53.977 54.000 -0.010 0.000 0.911 89 D CB 1.188 42.017 40.800 0.048 0.000 1.056 89 D HN 0.473 nan 8.370 nan 0.000 0.499 90 L N 3.078 124.217 121.223 -0.139 0.000 2.610 90 L HA -0.034 4.306 4.340 0.000 0.000 0.232 90 L C 2.202 179.021 176.870 -0.086 0.000 1.149 90 L CA 0.673 55.409 54.840 -0.172 0.000 0.872 90 L CB -0.214 41.529 42.059 -0.527 0.000 0.992 90 L HN 0.442 nan 8.230 nan 0.000 0.447 91 T N -3.954 110.566 114.554 -0.055 0.000 3.065 91 T HA 0.151 4.501 4.350 0.000 0.000 0.252 91 T C 1.153 175.843 174.700 -0.017 0.000 1.099 91 T CA 0.319 62.396 62.100 -0.037 0.000 1.063 91 T CB 0.139 68.983 68.868 -0.040 0.000 0.948 91 T HN 0.235 nan 8.240 nan 0.000 0.506 92 G N 0.598 109.398 108.800 -0.001 0.000 2.666 92 G HA2 0.298 4.259 3.960 0.000 0.000 0.207 92 G HA3 0.298 4.259 3.960 0.000 0.000 0.207 92 G C -0.913 173.950 174.900 -0.061 0.000 1.481 92 G CA -0.481 44.608 45.100 -0.019 0.000 1.071 92 G HN 0.342 nan 8.290 nan 0.000 0.572 93 D N 0.246 120.572 120.400 -0.122 0.000 2.347 93 D HA 0.149 4.789 4.640 0.000 0.000 0.235 93 D C 1.231 177.292 176.300 -0.398 0.000 1.149 93 D CA -0.561 53.331 54.000 -0.179 0.000 0.850 93 D CB 1.389 42.100 40.800 -0.148 0.000 1.061 93 D HN -0.080 nan 8.370 nan 0.000 0.487 94 L N 3.877 124.914 121.223 -0.310 0.000 2.265 94 L HA -0.131 4.209 4.340 0.000 0.000 0.215 94 L C 2.228 178.816 176.870 -0.470 0.000 1.117 94 L CA 1.182 55.772 54.840 -0.417 0.000 0.782 94 L CB -0.660 41.429 42.059 0.049 0.000 0.914 94 L HN 0.470 nan 8.230 nan 0.000 0.441 95 E N -0.629 119.402 120.200 -0.281 0.000 2.204 95 E HA -0.116 4.234 4.350 0.000 0.000 0.195 95 E C 2.269 178.739 176.600 -0.216 0.000 0.990 95 E CA 1.043 57.343 56.400 -0.167 0.000 0.821 95 E CB -0.169 29.473 29.700 -0.097 0.000 0.750 95 E HN 0.451 nan 8.360 nan 0.000 0.477 96 S N 1.184 116.658 115.700 -0.378 0.000 2.365 96 S HA -0.174 4.297 4.470 0.000 0.000 0.225 96 S C 1.754 176.290 174.600 -0.107 0.000 1.039 96 S CA 1.334 59.375 58.200 -0.264 0.000 1.033 96 S CB -0.474 62.540 63.200 -0.310 0.000 0.887 96 S HN 0.205 nan 8.310 nan 0.000 0.447 97 F N 1.863 121.835 119.950 0.037 0.000 2.120 97 F HA -0.091 4.436 4.527 0.000 0.000 0.300 97 F C 2.144 177.977 175.800 0.054 0.000 1.095 97 F CA 0.564 58.590 58.000 0.044 0.000 1.249 97 F CB -1.097 37.983 39.000 0.133 0.000 0.995 97 F HN 0.153 nan 8.300 nan 0.000 0.480 98 K N -0.081 120.447 120.400 0.213 0.000 2.281 98 K HA -0.196 4.124 4.320 0.000 0.000 0.203 98 K C 1.704 178.351 176.600 0.077 0.000 1.046 98 K CA 1.170 57.535 56.287 0.131 0.000 0.938 98 K CB -0.214 32.335 32.500 0.082 0.000 0.737 98 K HN 0.049 nan 8.250 nan 0.000 0.458 99 K N 0.760 121.197 120.400 0.062 0.000 2.404 99 K HA 0.033 4.353 4.320 0.000 0.000 0.194 99 K C 0.014 176.642 176.600 0.046 0.000 1.023 99 K CA 0.300 56.609 56.287 0.038 0.000 1.094 99 K CB 0.424 32.934 32.500 0.017 0.000 0.841 99 K HN 0.161 nan 8.250 nan 0.000 0.523 100 Q N -1.651 118.188 119.800 0.065 0.000 3.146 100 Q HA 0.574 4.914 4.340 0.000 0.000 0.318 100 Q C -1.042 174.971 176.000 0.020 0.000 0.992 100 Q CA -1.232 54.594 55.803 0.038 0.000 0.809 100 Q CB 1.960 30.713 28.738 0.025 0.000 1.490 100 Q HN 0.047 nan 8.270 nan 0.000 0.493 101 S N -0.550 115.133 115.700 -0.029 0.000 2.580 101 S HA 0.578 5.048 4.470 0.000 0.000 0.281 101 S C -1.768 172.844 174.600 0.020 0.000 1.129 101 S CA -0.852 57.344 58.200 -0.006 0.000 0.862 101 S CB 0.487 63.727 63.200 0.066 0.000 1.090 101 S HN 0.349 nan 8.310 nan 0.000 0.451 102 F N 1.556 121.627 119.950 0.202 0.000 2.385 102 F HA 0.599 5.126 4.527 0.000 0.000 0.336 102 F C 0.324 176.206 175.800 0.137 0.000 1.100 102 F CA -1.084 57.021 58.000 0.175 0.000 1.116 102 F CB 1.702 40.828 39.000 0.210 0.000 1.166 102 F HN 0.513 nan 8.300 nan 0.000 0.511 103 V N 5.420 125.554 119.914 0.366 0.000 2.370 103 V HA 0.358 4.478 4.120 0.000 0.000 0.279 103 V C -0.623 175.585 176.094 0.190 0.000 1.029 103 V CA -0.615 61.820 62.300 0.225 0.000 0.870 103 V CB 1.309 33.265 31.823 0.221 0.000 0.984 103 V HN 0.413 nan 8.190 nan 0.000 0.451 104 L N 5.222 126.432 121.223 -0.022 0.000 2.349 104 L HA 0.484 4.824 4.340 0.000 0.000 0.278 104 L C 0.004 176.548 176.870 -0.543 0.000 0.996 104 L CA -0.362 54.335 54.840 -0.240 0.000 0.825 104 L CB 1.684 43.626 42.059 -0.194 0.000 1.243 104 L HN 0.632 nan 8.230 nan 0.000 0.412 105 K N 4.304 123.961 120.400 -1.239 0.000 2.368 105 K HA 0.140 4.460 4.320 0.000 0.000 0.282 105 K C 0.035 176.344 176.600 -0.486 0.000 1.035 105 K CA -0.296 55.392 56.287 -0.998 0.000 0.973 105 K CB 0.552 32.081 32.500 -1.619 0.000 0.957 105 K HN 0.743 nan 8.250 nan 0.000 0.474 106 E N 3.280 123.311 120.200 -0.282 0.000 2.508 106 E HA -0.069 4.281 4.350 0.000 0.000 0.266 106 E C 0.686 177.230 176.600 -0.092 0.000 1.010 106 E CA 0.481 56.798 56.400 -0.139 0.000 0.955 106 E CB 0.161 29.811 29.700 -0.084 0.000 0.946 106 E HN 0.875 nan 8.360 nan 0.000 0.454 107 G N 1.661 110.444 108.800 -0.029 0.000 2.267 107 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 107 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 107 G C 0.463 175.391 174.900 0.048 0.000 0.998 107 G CA 0.320 45.426 45.100 0.011 0.000 0.620 107 G HN 1.308 nan 8.290 nan 0.000 0.529 108 V N -1.002 118.940 119.914 0.047 0.000 2.963 108 V HA 0.629 4.750 4.120 0.000 0.000 0.306 108 V C 0.394 176.613 176.094 0.209 0.000 1.077 108 V CA -0.438 61.944 62.300 0.136 0.000 1.124 108 V CB 1.242 33.185 31.823 0.200 0.000 0.987 108 V HN 0.395 nan 8.190 nan 0.000 0.487 109 E N 3.047 123.366 120.200 0.198 0.000 2.283 109 E HA 0.622 4.972 4.350 0.000 0.000 0.271 109 E C -1.133 175.634 176.600 0.278 0.000 1.031 109 E CA -0.297 56.209 56.400 0.177 0.000 0.868 109 E CB 1.751 31.497 29.700 0.076 0.000 1.094 109 E HN 0.901 nan 8.360 nan 0.000 0.401 110 Y N -1.315 119.009 120.300 0.040 0.000 2.750 110 Y HA 0.584 5.134 4.550 0.000 0.000 0.335 110 Y C -1.306 174.598 175.900 0.007 0.000 1.252 110 Y CA -1.285 56.832 58.100 0.028 0.000 1.064 110 Y CB 1.161 39.650 38.460 0.049 0.000 1.321 110 Y HN 0.314 nan 8.280 nan 0.000 0.451 111 R N 1.141 121.638 120.500 -0.006 0.000 2.808 111 R HA 0.721 5.061 4.340 0.000 0.000 0.272 111 R C -1.611 174.713 176.300 0.041 0.000 0.995 111 R CA -1.121 54.905 56.100 -0.123 0.000 0.917 111 R CB 2.918 33.139 30.300 -0.132 0.000 1.217 111 R HN 0.764 nan 8.270 nan 0.000 0.471 112 I N 1.402 121.946 120.570 -0.043 0.000 2.354 112 I HA 0.410 4.580 4.170 0.000 0.000 0.292 112 I C -0.230 175.781 176.117 -0.178 0.000 0.989 112 I CA -0.668 60.615 61.300 -0.029 0.000 1.188 112 I CB 1.930 39.962 38.000 0.054 0.000 1.342 112 I HN 0.579 nan 8.210 nan 0.000 0.457 113 A N 8.029 130.753 122.820 -0.160 0.000 2.287 113 A HA 0.727 5.047 4.320 0.000 0.000 0.317 113 A C -0.637 176.866 177.584 -0.134 0.000 1.220 113 A CA -0.490 51.453 52.037 -0.158 0.000 0.835 113 A CB 0.603 19.522 19.000 -0.135 0.000 1.180 113 A HN 0.521 nan 8.150 nan 0.000 0.500 114 I N 2.409 122.952 120.570 -0.044 0.000 2.330 114 I HA 0.309 4.479 4.170 0.000 0.000 0.289 114 I C 0.233 176.379 176.117 0.048 0.000 1.001 114 I CA -0.091 61.167 61.300 -0.070 0.000 1.193 114 I CB 0.987 38.925 38.000 -0.104 0.000 1.345 114 I HN 0.481 nan 8.210 nan 0.000 0.461 115 S N 7.225 122.881 115.700 -0.074 0.000 2.541 115 S HA 0.820 5.290 4.470 0.000 0.000 0.283 115 S C -0.473 174.126 174.600 -0.001 0.000 1.196 115 S CA -0.398 57.761 58.200 -0.068 0.000 1.062 115 S CB 1.060 64.179 63.200 -0.136 0.000 1.009 115 S HN 0.478 nan 8.310 nan 0.000 0.502 116 F N -0.346 119.519 119.950 -0.141 0.000 2.713 116 F HA 0.673 5.200 4.527 0.000 0.000 0.311 116 F C -1.044 174.752 175.800 -0.007 0.000 1.141 116 F CA -1.304 56.620 58.000 -0.127 0.000 0.939 116 F CB 1.195 40.092 39.000 -0.172 0.000 1.325 116 F HN 0.289 nan 8.300 nan 0.000 0.453 117 R N 1.399 121.985 120.500 0.144 0.000 2.599 117 R HA 0.738 5.079 4.340 0.000 0.000 0.295 117 R C -1.806 174.626 176.300 0.219 0.000 0.963 117 R CA -1.224 54.927 56.100 0.085 0.000 0.883 117 R CB 2.684 32.991 30.300 0.011 0.000 1.171 117 R HN 0.630 nan 8.270 nan 0.000 0.450 118 V N 4.054 124.123 119.914 0.258 0.000 2.328 118 V HA 0.146 4.267 4.120 0.000 0.000 0.278 118 V C 0.551 176.739 176.094 0.156 0.000 1.021 118 V CA -0.625 61.824 62.300 0.248 0.000 0.838 118 V CB 1.269 33.305 31.823 0.355 0.000 0.999 118 V HN 0.743 nan 8.190 nan 0.000 0.447 119 N N 3.632 122.397 118.700 0.109 0.000 2.278 119 N HA 0.055 4.795 4.740 0.000 0.000 0.181 119 N C 1.529 177.082 175.510 0.071 0.000 1.023 119 N CA 1.036 54.131 53.050 0.074 0.000 0.862 119 N CB 0.385 38.907 38.487 0.058 0.000 1.003 119 N HN 0.553 nan 8.380 nan 0.000 0.431 120 R N -0.113 120.434 120.500 0.078 0.000 2.310 120 R HA 0.284 4.624 4.340 0.000 0.000 0.199 120 R C 0.033 176.377 176.300 0.073 0.000 0.891 120 R CA 0.274 56.415 56.100 0.068 0.000 1.060 120 R CB 0.925 31.260 30.300 0.057 0.000 1.188 120 R HN 0.211 nan 8.270 nan 0.000 0.607 121 E N 0.420 120.672 120.200 0.086 0.000 2.416 121 E HA 0.321 4.671 4.350 0.000 0.000 0.273 121 E C -0.741 175.919 176.600 0.099 0.000 0.935 121 E CA -0.947 55.502 56.400 0.083 0.000 0.784 121 E CB 2.029 31.772 29.700 0.071 0.000 1.301 121 E HN -0.157 nan 8.360 nan 0.000 0.454 122 I N 1.734 122.355 120.570 0.087 0.000 2.872 122 I HA -0.007 4.163 4.170 0.000 0.000 0.291 122 I C 0.241 176.413 176.117 0.090 0.000 1.216 122 I CA 0.329 61.683 61.300 0.089 0.000 1.424 122 I CB -0.081 37.954 38.000 0.059 0.000 1.351 122 I HN 0.278 nan 8.210 nan 0.000 0.592 123 V N 2.444 122.419 119.914 0.101 0.000 2.588 123 V HA 0.624 4.744 4.120 0.000 0.000 0.304 123 V C -0.123 176.014 176.094 0.072 0.000 1.042 123 V CA -0.606 61.747 62.300 0.088 0.000 0.877 123 V CB 1.528 33.393 31.823 0.070 0.000 0.996 123 V HN 0.721 nan 8.190 nan 0.000 0.425 124 S N 2.233 117.960 115.700 0.046 0.000 2.532 124 S HA 0.806 5.276 4.470 0.000 0.000 0.301 124 S C 0.858 175.458 174.600 0.001 0.000 1.083 124 S CA 0.150 58.362 58.200 0.020 0.000 1.025 124 S CB 1.466 64.672 63.200 0.011 0.000 1.056 124 S HN 2.278 nan 8.310 nan 0.000 0.494 125 G N 2.470 111.261 108.800 -0.016 0.000 2.221 125 G HA2 -0.214 3.746 3.960 0.000 0.000 0.265 125 G HA3 -0.214 3.746 3.960 0.000 0.000 0.265 125 G C 0.114 174.957 174.900 -0.095 0.000 1.041 125 G CA -0.232 44.843 45.100 -0.043 0.000 0.807 125 G HN 0.526 nan 8.290 nan 0.000 0.502 126 M N -0.329 119.198 119.600 -0.122 0.000 2.251 126 M HA 0.194 4.674 4.480 0.000 0.000 0.343 126 M C 0.612 176.671 176.300 -0.401 0.000 1.245 126 M CA 1.104 56.206 55.300 -0.330 0.000 1.061 126 M CB 0.818 33.170 32.600 -0.414 0.000 1.723 126 M HN 0.395 nan 8.290 nan 0.000 0.449 127 K N 3.532 123.619 120.400 -0.521 0.000 2.535 127 K HA 0.253 4.573 4.320 0.000 0.000 0.250 127 K C -1.982 174.391 176.600 -0.378 0.000 0.948 127 K CA -0.608 55.451 56.287 -0.380 0.000 0.796 127 K CB 1.834 34.211 32.500 -0.206 0.000 1.216 127 K HN 0.540 nan 8.250 nan 0.000 0.432 128 Y N 6.118 126.216 120.300 -0.337 0.000 2.404 128 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 128 Y C -1.019 174.948 175.900 0.113 0.000 0.970 128 Y CA -0.798 57.294 58.100 -0.014 0.000 1.180 128 Y CB 0.476 39.005 38.460 0.115 0.000 1.138 128 Y HN 0.438 nan 8.280 nan 0.000 0.510 129 I N 6.373 126.657 120.570 -0.477 0.000 2.377 129 I HA 0.335 4.505 4.170 0.000 0.000 0.293 129 I C -0.648 175.018 176.117 -0.751 0.000 0.987 129 I CA -0.742 60.253 61.300 -0.509 0.000 1.185 129 I CB 1.807 39.581 38.000 -0.377 0.000 1.341 129 I HN 0.550 nan 8.210 nan 0.000 0.455 130 Q N 5.493 124.975 119.800 -0.531 0.000 2.290 130 Q HA 0.346 4.687 4.340 0.000 0.000 0.269 130 Q C -1.536 174.402 176.000 -0.105 0.000 1.016 130 Q CA -0.730 54.877 55.803 -0.326 0.000 0.754 130 Q CB 1.175 29.870 28.738 -0.072 0.000 1.247 130 Q HN 0.554 nan 8.270 nan 0.000 0.451 131 H N 2.432 121.453 119.070 -0.082 0.000 2.541 131 H HA 0.364 4.921 4.556 0.000 0.000 0.316 131 H C -0.761 174.527 175.328 -0.065 0.000 1.043 131 H CA -0.323 55.665 56.048 -0.100 0.000 1.232 131 H CB 1.637 31.390 29.762 -0.016 0.000 1.406 131 H HN 0.499 nan 8.280 nan 0.000 0.469 132 T N 4.622 119.158 114.554 -0.030 0.000 2.795 132 T HA 0.419 4.769 4.350 0.000 0.000 0.282 132 T C -0.423 174.225 174.700 -0.086 0.000 0.980 132 T CA -0.469 61.641 62.100 0.017 0.000 1.012 132 T CB 0.498 69.389 68.868 0.038 0.000 0.936 132 T HN 0.296 nan 8.240 nan 0.000 0.457 133 Y N 1.189 121.505 120.300 0.027 0.000 2.524 133 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 133 Y C 0.429 176.312 175.900 -0.029 0.000 1.012 133 Y CA -1.312 56.786 58.100 -0.003 0.000 1.068 133 Y CB 1.827 40.268 38.460 -0.032 0.000 1.249 133 Y HN 0.434 nan 8.280 nan 0.000 0.468 134 R N 1.580 122.120 120.500 0.066 0.000 2.584 134 R HA 0.330 4.670 4.340 0.000 0.000 0.276 134 R C -0.728 175.527 176.300 -0.075 0.000 1.046 134 R CA -0.664 55.355 56.100 -0.136 0.000 0.906 134 R CB 0.941 31.027 30.300 -0.356 0.000 1.215 134 R HN 0.657 nan 8.270 nan 0.000 0.449 135 K N 1.669 122.011 120.400 -0.097 0.000 3.130 135 K HA -0.215 4.105 4.320 0.000 0.000 0.282 135 K C 0.501 177.089 176.600 -0.020 0.000 1.145 135 K CA 1.312 57.563 56.287 -0.061 0.000 0.831 135 K CB -1.645 30.817 32.500 -0.062 0.000 1.226 135 K HN 1.171 nan 8.250 nan 0.000 0.478 136 G N -1.444 107.359 108.800 0.005 0.000 2.159 136 G HA2 -0.308 3.652 3.960 0.000 0.000 0.256 136 G HA3 -0.308 3.652 3.960 0.000 0.000 0.256 136 G C 0.083 175.053 174.900 0.117 0.000 0.977 136 G CA 0.196 45.310 45.100 0.024 0.000 0.652 136 G HN 0.280 nan 8.290 nan 0.000 0.531 137 V N 0.295 120.300 119.914 0.152 0.000 2.680 137 V HA 0.506 4.626 4.120 0.000 0.000 0.309 137 V C 0.678 176.834 176.094 0.104 0.000 1.052 137 V CA -1.191 61.204 62.300 0.157 0.000 0.908 137 V CB 1.958 33.803 31.823 0.037 0.000 1.001 137 V HN 0.329 nan 8.190 nan 0.000 0.431 138 K N 2.844 123.182 120.400 -0.105 0.000 2.419 138 K HA 0.264 4.584 4.320 0.000 0.000 0.282 138 K C 0.375 176.770 176.600 -0.342 0.000 1.056 138 K CA 0.180 56.047 56.287 -0.700 0.000 1.035 138 K CB 0.293 32.337 32.500 -0.761 0.000 0.921 138 K HN 0.655 nan 8.250 nan 0.000 0.472 139 I N 2.153 122.553 120.570 -0.283 0.000 3.854 139 I HA 0.049 4.219 4.170 0.000 0.000 0.312 139 I C -0.042 176.014 176.117 -0.101 0.000 1.273 139 I CA 0.064 61.293 61.300 -0.117 0.000 1.298 139 I CB 0.434 38.433 38.000 -0.003 0.000 1.071 139 I HN 0.643 nan 8.210 nan 0.000 0.428 140 D N 0.543 120.853 120.400 -0.149 0.000 2.837 140 D HA 0.305 4.945 4.640 0.000 0.000 0.220 140 D C -1.090 175.157 176.300 -0.089 0.000 1.236 140 D CA -0.457 53.489 54.000 -0.089 0.000 0.838 140 D CB 1.699 42.485 40.800 -0.024 0.000 1.647 140 D HN -0.211 nan 8.370 nan 0.000 0.486 141 K N 2.038 122.408 120.400 -0.049 0.000 2.621 141 K HA 0.466 4.786 4.320 0.000 0.000 0.233 141 K C -1.304 175.289 176.600 -0.012 0.000 0.972 141 K CA -0.584 55.727 56.287 0.039 0.000 0.988 141 K CB 1.774 34.260 32.500 -0.023 0.000 1.187 141 K HN 0.296 nan 8.250 nan 0.000 0.471 142 T N 1.637 116.168 114.554 -0.038 0.000 2.812 142 T HA 0.272 4.622 4.350 0.000 0.000 0.282 142 T C -0.994 173.554 174.700 -0.252 0.000 0.990 142 T CA -0.704 61.293 62.100 -0.172 0.000 0.960 142 T CB 1.298 70.045 68.868 -0.201 0.000 0.948 142 T HN 0.280 nan 8.240 nan 0.000 0.438 143 D N 1.673 121.900 120.400 -0.289 0.000 2.217 143 D HA 0.450 5.090 4.640 0.000 0.000 0.243 143 D C -1.046 175.092 176.300 -0.270 0.000 1.054 143 D CA -0.079 53.789 54.000 -0.220 0.000 0.838 143 D CB 0.872 41.590 40.800 -0.137 0.000 1.162 143 D HN 0.406 nan 8.370 nan 0.000 0.472 144 Y N 1.558 121.863 120.300 0.008 0.000 2.341 144 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 144 Y C 0.165 176.028 175.900 -0.062 0.000 0.965 144 Y CA -1.037 57.121 58.100 0.097 0.000 1.108 144 Y CB 1.288 39.956 38.460 0.346 0.000 1.180 144 Y HN 0.111 nan 8.280 nan 0.000 0.458 145 M N 3.851 123.531 119.600 0.133 0.000 2.146 145 M HA 0.123 4.603 4.480 0.000 0.000 0.352 145 M C 0.569 176.855 176.300 -0.023 0.000 1.343 145 M CA 0.028 55.337 55.300 0.015 0.000 1.115 145 M CB 1.016 33.644 32.600 0.047 0.000 1.657 145 M HN 0.669 nan 8.290 nan 0.000 0.471 146 V N 2.595 122.379 119.914 -0.217 0.000 2.492 146 V HA 0.393 4.513 4.120 0.000 0.000 0.241 146 V C 1.257 177.454 176.094 0.171 0.000 1.041 146 V CA 1.353 63.525 62.300 -0.213 0.000 1.057 146 V CB -0.397 31.105 31.823 -0.536 0.000 0.711 146 V HN 1.064 nan 8.190 nan 0.000 0.468 147 G N -0.417 108.442 108.800 0.098 0.000 2.318 147 G HA2 -0.020 3.940 3.960 0.000 0.000 0.367 147 G HA3 -0.020 3.940 3.960 0.000 0.000 0.367 147 G C -0.651 174.296 174.900 0.078 0.000 1.260 147 G CA -0.153 44.995 45.100 0.081 0.000 1.055 147 G HN 0.272 nan 8.290 nan 0.000 0.484 148 S N -0.347 115.269 115.700 -0.140 0.000 2.472 148 S HA 0.817 5.287 4.470 0.000 0.000 0.303 148 S C -1.417 172.932 174.600 -0.418 0.000 1.099 148 S CA -0.301 57.833 58.200 -0.110 0.000 1.077 148 S CB 1.285 64.428 63.200 -0.094 0.000 1.031 148 S HN 0.571 nan 8.310 nan 0.000 0.487 149 Y N 0.163 120.414 120.300 -0.081 0.000 2.477 149 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 149 Y C 0.611 176.519 175.900 0.012 0.000 0.981 149 Y CA -0.882 57.137 58.100 -0.135 0.000 1.033 149 Y CB 1.752 40.025 38.460 -0.312 0.000 1.245 149 Y HN 0.772 nan 8.280 nan 0.000 0.455 150 G N 2.111 111.033 108.800 0.203 0.000 2.461 150 G HA2 0.599 4.559 3.960 0.000 0.000 0.329 150 G HA3 0.599 4.559 3.960 0.000 0.000 0.329 150 G C -2.869 172.203 174.900 0.287 0.000 1.170 150 G CA -2.077 43.143 45.100 0.200 0.000 0.935 150 G HN 0.316 nan 8.290 nan 0.000 0.492 151 P HA 0.126 nan 4.420 nan 0.000 0.267 151 P C -0.359 177.027 177.300 0.143 0.000 1.200 151 P CA 0.117 63.318 63.100 0.169 0.000 0.772 151 P CB 1.216 32.979 31.700 0.106 0.000 0.855 152 R N 1.030 121.575 120.500 0.076 0.000 2.712 152 R HA 0.510 4.850 4.340 0.000 0.000 0.272 152 R C 0.303 176.550 176.300 -0.089 0.000 1.032 152 R CA -0.446 55.633 56.100 -0.035 0.000 0.874 152 R CB 0.976 31.175 30.300 -0.168 0.000 1.256 152 R HN 0.353 nan 8.270 nan 0.000 0.468 153 A N 1.349 124.102 122.820 -0.111 0.000 1.861 153 A HA 0.009 4.329 4.320 0.000 0.000 0.212 153 A C 0.381 177.873 177.584 -0.153 0.000 1.199 153 A CA 1.020 52.995 52.037 -0.102 0.000 0.613 153 A CB -0.463 18.491 19.000 -0.077 0.000 0.846 153 A HN 0.718 nan 8.150 nan 0.000 0.446 154 E N 1.059 121.134 120.200 -0.209 0.000 2.313 154 E HA 0.330 4.680 4.350 0.000 0.000 0.272 154 E C -0.891 175.484 176.600 -0.375 0.000 1.038 154 E CA -0.614 55.643 56.400 -0.238 0.000 0.863 154 E CB 0.574 30.154 29.700 -0.200 0.000 1.060 154 E HN 0.429 nan 8.360 nan 0.000 0.402 155 E N 1.233 121.250 120.200 -0.304 0.000 2.436 155 E HA -0.027 4.323 4.350 0.000 0.000 0.262 155 E C -1.002 175.316 176.600 -0.470 0.000 1.063 155 E CA 0.444 56.629 56.400 -0.358 0.000 0.944 155 E CB 0.336 29.890 29.700 -0.243 0.000 0.950 155 E HN 0.375 nan 8.360 nan 0.000 0.444 156 Y N 0.566 120.511 120.300 -0.592 0.000 2.453 156 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 156 Y C 0.166 175.712 175.900 -0.591 0.000 1.186 156 Y CA -0.489 57.221 58.100 -0.649 0.000 1.200 156 Y CB 1.457 39.214 38.460 -1.172 0.000 1.247 156 Y HN 0.445 nan 8.280 nan 0.000 0.482 157 E N 2.089 122.252 120.200 -0.062 0.000 2.244 157 E HA 0.268 4.618 4.350 0.000 0.000 0.260 157 E C -1.957 174.769 176.600 0.211 0.000 0.884 157 E CA -0.682 55.734 56.400 0.027 0.000 0.777 157 E CB 0.980 30.667 29.700 -0.022 0.000 1.197 157 E HN 0.464 nan 8.360 nan 0.000 0.416 158 F N 5.583 125.654 119.950 0.202 0.000 2.404 158 F HA 0.458 4.985 4.527 0.000 0.000 0.345 158 F C -1.441 174.388 175.800 0.048 0.000 1.110 158 F CA -0.580 57.543 58.000 0.206 0.000 1.130 158 F CB 0.581 39.768 39.000 0.312 0.000 1.129 158 F HN 0.389 nan 8.300 nan 0.000 0.500 159 L N 6.389 127.071 121.223 -0.901 0.000 2.349 159 L HA 0.357 4.698 4.340 0.000 0.000 0.278 159 L C 0.213 176.435 176.870 -1.079 0.000 0.996 159 L CA -0.829 53.561 54.840 -0.751 0.000 0.825 159 L CB 1.984 43.830 42.059 -0.355 0.000 1.243 159 L HN 0.790 nan 8.230 nan 0.000 0.412 160 T N 1.030 115.072 114.554 -0.854 0.000 2.701 160 T HA 0.330 4.680 4.350 0.000 0.000 0.303 160 T C -2.347 172.184 174.700 -0.282 0.000 1.030 160 T CA -1.184 60.561 62.100 -0.591 0.000 1.010 160 T CB 0.492 69.059 68.868 -0.502 0.000 1.007 160 T HN 0.210 nan 8.240 nan 0.000 0.532 161 P HA 0.285 nan 4.420 nan 0.000 0.277 161 P C -0.602 176.635 177.300 -0.104 0.000 1.276 161 P CA -0.773 62.303 63.100 -0.040 0.000 0.788 161 P CB 0.229 31.966 31.700 0.062 0.000 1.114 162 V N 1.298 121.156 119.914 -0.094 0.000 2.572 162 V HA 0.086 4.206 4.120 0.000 0.000 0.291 162 V C 0.636 176.627 176.094 -0.173 0.000 1.039 162 V CA 0.626 62.843 62.300 -0.139 0.000 1.055 162 V CB -0.366 31.408 31.823 -0.082 0.000 0.969 162 V HN 0.436 nan 8.190 nan 0.000 0.482 163 E N 3.106 123.094 120.200 -0.354 0.000 2.320 163 E HA 0.537 4.888 4.350 0.000 0.000 0.264 163 E C -0.750 175.668 176.600 -0.303 0.000 0.923 163 E CA -0.744 55.429 56.400 -0.378 0.000 0.796 163 E CB 2.840 32.162 29.700 -0.631 0.000 1.262 163 E HN 0.759 nan 8.360 nan 0.000 0.428 164 E N 0.399 120.561 120.200 -0.064 0.000 2.210 164 E HA 0.533 4.883 4.350 0.000 0.000 0.266 164 E C -1.222 175.512 176.600 0.223 0.000 0.883 164 E CA -0.772 55.688 56.400 0.100 0.000 0.761 164 E CB 1.622 31.353 29.700 0.052 0.000 1.156 164 E HN 0.546 nan 8.360 nan 0.000 0.412 165 A N 5.890 128.887 122.820 0.295 0.000 2.488 165 A HA 0.285 4.605 4.320 0.000 0.000 0.249 165 A C -2.143 175.473 177.584 0.054 0.000 1.083 165 A CA -1.082 51.046 52.037 0.150 0.000 0.768 165 A CB -0.158 18.843 19.000 0.002 0.000 1.017 165 A HN 0.471 nan 8.150 nan 0.000 0.496 166 P HA 0.074 nan 4.420 nan 0.000 0.266 166 P C -0.576 176.732 177.300 0.013 0.000 1.195 166 P CA 0.267 63.376 63.100 0.016 0.000 0.768 166 P CB 0.579 32.285 31.700 0.010 0.000 0.838 167 K N 1.571 121.981 120.400 0.016 0.000 2.123 167 K HA 0.582 4.902 4.320 0.000 0.000 0.259 167 K C 0.482 177.091 176.600 0.015 0.000 0.960 167 K CA 0.117 56.409 56.287 0.008 0.000 0.872 167 K CB 1.071 33.576 32.500 0.008 0.000 1.079 167 K HN 0.841 nan 8.250 nan 0.000 0.440 168 G N 1.655 110.460 108.800 0.009 0.000 2.728 168 G HA2 -0.294 3.666 3.960 0.000 0.000 0.294 168 G HA3 -0.294 3.666 3.960 0.000 0.000 0.294 168 G C 0.487 175.399 174.900 0.019 0.000 1.342 168 G CA 0.006 45.113 45.100 0.012 0.000 0.866 168 G HN 0.659 nan 8.290 nan 0.000 0.534 169 M N -0.323 119.286 119.600 0.015 0.000 2.082 169 M HA -0.017 4.463 4.480 0.000 0.000 0.258 169 M C 2.297 178.609 176.300 0.021 0.000 1.071 169 M CA 2.432 57.740 55.300 0.014 0.000 1.103 169 M CB -0.395 32.209 32.600 0.008 0.000 1.307 169 M HN 0.462 nan 8.290 nan 0.000 0.409 170 L N -0.935 120.303 121.223 0.025 0.000 2.675 170 L HA 0.046 4.386 4.340 0.000 0.000 0.239 170 L C 1.603 178.514 176.870 0.068 0.000 1.151 170 L CA 0.223 55.083 54.840 0.033 0.000 0.905 170 L CB -0.896 41.179 42.059 0.028 0.000 1.057 170 L HN 0.375 nan 8.230 nan 0.000 0.435 171 A N -0.698 122.172 122.820 0.083 0.000 1.933 171 A HA 0.160 4.480 4.320 0.000 0.000 0.198 171 A C 1.073 178.777 177.584 0.200 0.000 1.617 171 A CA -0.332 51.797 52.037 0.153 0.000 1.039 171 A CB 0.181 19.237 19.000 0.094 0.000 1.066 171 A HN 0.189 nan 8.150 nan 0.000 0.484 172 R N 0.351 120.914 120.500 0.104 0.000 2.583 172 R HA 0.393 4.734 4.340 0.000 0.000 0.274 172 R C 0.421 176.770 176.300 0.082 0.000 0.998 172 R CA 1.674 57.827 56.100 0.087 0.000 1.081 172 R CB 0.018 30.336 30.300 0.030 0.000 0.940 172 R HN 0.860 nan 8.270 nan 0.000 0.413 173 G N 0.661 109.523 108.800 0.102 0.000 2.356 173 G HA2 0.014 3.974 3.960 0.000 0.000 0.300 173 G HA3 0.014 3.974 3.960 0.000 0.000 0.300 173 G C -1.498 173.402 174.900 0.000 0.000 1.331 173 G CA -0.935 44.152 45.100 -0.021 0.000 0.905 173 G HN 0.497 nan 8.290 nan 0.000 0.587 174 S N 0.003 115.628 115.700 -0.124 0.000 2.475 174 S HA 0.710 5.180 4.470 0.000 0.000 0.281 174 S C -1.013 173.471 174.600 -0.193 0.000 1.198 174 S CA -0.173 57.998 58.200 -0.048 0.000 1.063 174 S CB 0.580 63.757 63.200 -0.040 0.000 0.972 174 S HN 0.423 nan 8.310 nan 0.000 0.486 175 Y N 0.631 120.912 120.300 -0.032 0.000 2.549 175 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 175 Y C 0.560 176.409 175.900 -0.084 0.000 1.053 175 Y CA -0.912 57.160 58.100 -0.047 0.000 1.105 175 Y CB 1.710 40.131 38.460 -0.064 0.000 1.258 175 Y HN 0.453 nan 8.280 nan 0.000 0.478 176 S N 2.851 118.599 115.700 0.079 0.000 2.561 176 S HA 0.618 5.088 4.470 0.000 0.000 0.303 176 S C -1.224 173.341 174.600 -0.057 0.000 1.110 176 S CA -0.616 57.566 58.200 -0.029 0.000 1.034 176 S CB 0.520 63.704 63.200 -0.026 0.000 1.010 176 S HN 0.318 nan 8.310 nan 0.000 0.482 177 I N 3.269 123.629 120.570 -0.350 0.000 2.362 177 I HA 0.405 4.575 4.170 0.000 0.000 0.289 177 I C 0.018 175.989 176.117 -0.244 0.000 0.994 177 I CA -0.590 60.443 61.300 -0.445 0.000 1.158 177 I CB 1.209 38.459 38.000 -1.249 0.000 1.315 177 I HN 0.440 nan 8.210 nan 0.000 0.451 178 K N 4.446 124.842 120.400 -0.005 0.000 2.281 178 K HA 0.453 4.774 4.320 0.000 0.000 0.272 178 K C -0.291 176.241 176.600 -0.114 0.000 1.048 178 K CA -0.207 56.085 56.287 0.009 0.000 0.898 178 K CB 1.421 34.021 32.500 0.166 0.000 1.128 178 K HN 0.500 nan 8.250 nan 0.000 0.460 179 S N 2.291 117.813 115.700 -0.298 0.000 2.565 179 S HA 0.496 4.966 4.470 0.000 0.000 0.290 179 S C -0.576 173.659 174.600 -0.608 0.000 1.150 179 S CA -0.748 57.117 58.200 -0.559 0.000 1.058 179 S CB 1.432 64.038 63.200 -0.989 0.000 1.032 179 S HN 0.536 nan 8.310 nan 0.000 0.510 180 R N 1.581 121.857 120.500 -0.374 0.000 2.535 180 R HA 0.385 4.725 4.340 0.000 0.000 0.274 180 R C -2.214 174.229 176.300 0.239 0.000 1.090 180 R CA -0.480 55.592 56.100 -0.046 0.000 0.930 180 R CB 0.946 31.191 30.300 -0.092 0.000 1.223 180 R HN 0.540 nan 8.270 nan 0.000 0.441 181 F N 2.144 122.232 119.950 0.230 0.000 2.436 181 F HA 0.575 5.103 4.527 0.000 0.000 0.340 181 F C 0.126 176.019 175.800 0.155 0.000 1.113 181 F CA 0.152 58.288 58.000 0.227 0.000 1.022 181 F CB 2.052 41.228 39.000 0.294 0.000 1.128 181 F HN 0.528 nan 8.300 nan 0.000 0.466 182 T N 2.842 117.357 114.554 -0.065 0.000 2.645 182 T HA 0.595 4.946 4.350 0.000 0.000 0.300 182 T C -1.696 172.948 174.700 -0.094 0.000 1.210 182 T CA -0.360 61.714 62.100 -0.043 0.000 1.034 182 T CB 1.299 70.116 68.868 -0.085 0.000 1.537 182 T HN 0.675 nan 8.240 nan 0.000 0.492 183 D N -0.724 119.643 120.400 -0.056 0.000 3.009 183 D HA 0.411 5.051 4.640 0.000 0.000 0.318 183 D C 0.308 176.584 176.300 -0.039 0.000 1.273 183 D CA -0.419 53.558 54.000 -0.039 0.000 1.001 183 D CB -0.246 40.597 40.800 0.072 0.000 1.411 183 D HN 0.332 nan 8.370 nan 0.000 0.577 184 D N -0.363 120.025 120.400 -0.020 0.000 2.116 184 D HA -0.135 4.505 4.640 0.000 0.000 0.193 184 D C 0.884 177.173 176.300 -0.018 0.000 0.998 184 D CA 1.355 55.344 54.000 -0.019 0.000 0.836 184 D CB -0.258 40.538 40.800 -0.006 0.000 0.951 184 D HN 0.410 nan 8.370 nan 0.000 0.449 185 D N 0.555 120.949 120.400 -0.011 0.000 2.378 185 D HA -0.083 4.557 4.640 0.000 0.000 0.227 185 D C 0.572 176.848 176.300 -0.039 0.000 1.012 185 D CA 0.405 54.395 54.000 -0.017 0.000 0.905 185 D CB 0.231 41.028 40.800 -0.006 0.000 0.895 185 D HN 0.095 nan 8.370 nan 0.000 0.532 186 K N -0.203 120.164 120.400 -0.055 0.000 3.230 186 K HA -0.118 4.202 4.320 0.000 0.000 0.285 186 K C -0.261 176.276 176.600 -0.106 0.000 1.196 186 K CA 0.385 56.630 56.287 -0.070 0.000 0.838 186 K CB -3.032 29.441 32.500 -0.046 0.000 1.262 186 K HN 0.182 nan 8.250 nan 0.000 0.492 187 T N 1.478 115.929 114.554 -0.171 0.000 2.930 187 T HA 0.069 4.419 4.350 0.000 0.000 0.306 187 T C 0.429 174.914 174.700 -0.360 0.000 1.045 187 T CA -0.183 61.749 62.100 -0.279 0.000 1.134 187 T CB 0.918 69.533 68.868 -0.421 0.000 0.961 187 T HN 0.103 nan 8.240 nan 0.000 0.545 188 D N 0.875 121.145 120.400 -0.217 0.000 2.563 188 D HA 0.088 4.728 4.640 0.000 0.000 0.222 188 D C 1.201 177.477 176.300 -0.041 0.000 1.145 188 D CA -0.346 53.598 54.000 -0.093 0.000 1.001 188 D CB -0.045 40.755 40.800 -0.001 0.000 1.049 188 D HN 0.498 nan 8.370 nan 0.000 0.515 189 H N 1.833 120.993 119.070 0.149 0.000 2.387 189 H HA 0.049 4.605 4.556 0.000 0.000 0.299 189 H C 0.364 175.820 175.328 0.213 0.000 1.099 189 H CA 0.796 56.953 56.048 0.182 0.000 1.315 189 H CB 0.297 30.205 29.762 0.244 0.000 1.380 189 H HN 0.300 nan 8.280 nan 0.000 0.513 190 L N -0.587 120.872 121.223 0.394 0.000 2.781 190 L HA 0.235 4.575 4.340 0.000 0.000 0.256 190 L C -1.344 175.863 176.870 0.562 0.000 0.930 190 L CA -0.182 54.908 54.840 0.417 0.000 0.967 190 L CB 1.890 44.157 42.059 0.348 0.000 1.551 190 L HN -0.176 nan 8.230 nan 0.000 0.445 191 S N 3.462 119.452 115.700 0.484 0.000 2.561 191 S HA 0.859 5.329 4.470 0.000 0.000 0.303 191 S C -1.632 173.287 174.600 0.532 0.000 1.110 191 S CA -0.420 58.010 58.200 0.383 0.000 1.034 191 S CB 1.042 64.359 63.200 0.194 0.000 1.010 191 S HN 0.650 nan 8.310 nan 0.000 0.482 192 W N 1.600 123.044 121.300 0.239 0.000 3.083 192 W HA 0.788 5.449 4.660 0.000 0.000 0.333 192 W C -1.227 175.520 176.519 0.380 0.000 1.217 192 W CA -0.780 56.742 57.345 0.295 0.000 1.170 192 W CB 0.783 30.438 29.460 0.325 0.000 1.437 192 W HN 0.526 nan 8.180 nan 0.000 0.557 193 E N 2.680 123.176 120.200 0.493 0.000 2.222 193 E HA 0.488 4.838 4.350 0.000 0.000 0.267 193 E C -0.952 175.992 176.600 0.573 0.000 0.884 193 E CA -0.785 55.826 56.400 0.352 0.000 0.764 193 E CB 1.521 31.327 29.700 0.177 0.000 1.169 193 E HN 0.569 nan 8.360 nan 0.000 0.413 194 W N 2.351 123.758 121.300 0.177 0.000 3.047 194 W HA 0.538 5.199 4.660 0.000 0.000 0.341 194 W C -1.262 175.324 176.519 0.111 0.000 1.225 194 W CA -1.033 56.408 57.345 0.161 0.000 1.150 194 W CB 0.192 29.737 29.460 0.142 0.000 1.470 194 W HN 0.280 nan 8.180 nan 0.000 0.578 195 N N 1.501 120.303 118.700 0.170 0.000 2.321 195 N HA 0.543 5.283 4.740 0.000 0.000 0.299 195 N C -1.716 173.856 175.510 0.103 0.000 1.048 195 N CA -0.600 52.467 53.050 0.028 0.000 0.836 195 N CB 2.764 41.284 38.487 0.055 0.000 1.269 195 N HN 0.419 nan 8.380 nan 0.000 0.486 196 L N 1.576 122.820 121.223 0.035 0.000 2.372 196 L HA 0.454 4.794 4.340 0.000 0.000 0.273 196 L C -0.802 176.163 176.870 0.158 0.000 0.989 196 L CA -0.160 54.753 54.840 0.121 0.000 0.841 196 L CB 1.303 43.356 42.059 -0.010 0.000 1.225 196 L HN 0.414 nan 8.230 nan 0.000 0.414 197 T N 6.328 120.973 114.554 0.152 0.000 2.771 197 T HA 0.584 4.934 4.350 0.000 0.000 0.281 197 T C 0.072 174.825 174.700 0.087 0.000 0.982 197 T CA -0.085 62.100 62.100 0.140 0.000 0.978 197 T CB 0.908 69.836 68.868 0.099 0.000 0.930 197 T HN 0.423 nan 8.240 nan 0.000 0.447 198 I N 3.896 124.529 120.570 0.105 0.000 2.330 198 I HA 0.339 4.509 4.170 0.000 0.000 0.286 198 I C 0.465 176.575 176.117 -0.012 0.000 1.025 198 I CA -0.632 60.676 61.300 0.013 0.000 1.197 198 I CB 0.671 38.692 38.000 0.035 0.000 1.358 198 I HN 0.355 nan 8.210 nan 0.000 0.467 199 K N 4.917 125.269 120.400 -0.079 0.000 2.168 199 K HA 0.440 4.760 4.320 0.000 0.000 0.239 199 K C 0.518 177.041 176.600 -0.128 0.000 0.999 199 K CA -0.914 55.326 56.287 -0.078 0.000 0.900 199 K CB 1.711 34.173 32.500 -0.063 0.000 1.111 199 K HN 0.349 nan 8.250 nan 0.000 0.452 200 K N 0.446 120.793 120.400 -0.088 0.000 2.365 200 K HA -0.013 4.307 4.320 0.000 0.000 0.199 200 K C -0.008 176.513 176.600 -0.132 0.000 1.045 200 K CA 0.981 57.214 56.287 -0.090 0.000 0.962 200 K CB 0.116 32.590 32.500 -0.044 0.000 0.759 200 K HN 0.429 nan 8.250 nan 0.000 0.469 201 D N -2.749 117.559 120.400 -0.152 0.000 2.626 201 D HA 0.104 4.744 4.640 0.000 0.000 0.278 201 D C -0.017 176.163 176.300 -0.200 0.000 1.211 201 D CA -0.631 53.269 54.000 -0.168 0.000 0.903 201 D CB 0.592 41.383 40.800 -0.016 0.000 1.408 201 D HN -0.142 nan 8.370 nan 0.000 0.454 202 W N 1.109 122.424 121.300 0.026 0.000 2.474 202 W HA -0.048 4.612 4.660 0.000 0.000 0.319 202 W C 1.656 178.194 176.519 0.032 0.000 1.165 202 W CA 0.604 57.966 57.345 0.028 0.000 1.356 202 W CB -0.046 29.427 29.460 0.022 0.000 1.172 202 W HN 0.164 nan 8.180 nan 0.000 0.478 203 K N 0.000 120.571 120.400 0.284 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.388 56.287 0.168 0.000 0.838 203 K CB 0.000 32.581 32.500 0.136 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543