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 2f1x_1_B DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFYPDRPHQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPGG SR 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.782 174.700 0.137 0.000 1.109 63 T CA 0.000 62.160 62.100 0.100 0.000 1.349 63 T CB 0.000 68.911 68.868 0.071 0.000 0.612 64 S N -0.895 114.873 115.700 0.114 0.000 2.562 64 S HA 0.112 4.582 4.470 0.001 0.000 0.221 64 S C 1.295 176.046 174.600 0.252 0.000 0.975 64 S CA -0.225 58.064 58.200 0.148 0.000 0.918 64 S CB -0.652 62.536 63.200 -0.021 0.000 0.772 64 S HN 0.686 nan 8.310 nan 0.000 0.531 65 W N 3.549 124.891 121.300 0.070 0.000 3.290 65 W HA 0.225 4.886 4.660 0.001 0.000 0.287 65 W C 0.748 177.312 176.519 0.075 0.000 1.288 65 W CA -1.208 56.182 57.345 0.075 0.000 1.725 65 W CB 0.394 29.884 29.460 0.050 0.000 1.103 65 W HN 0.276 nan 8.180 nan 0.000 0.670 66 R N 0.100 120.819 120.500 0.365 0.000 2.694 66 R HA 0.062 4.403 4.340 0.001 0.000 0.268 66 R C 1.189 177.621 176.300 0.220 0.000 1.061 66 R CA 0.784 57.014 56.100 0.217 0.000 1.133 66 R CB 0.586 30.982 30.300 0.159 0.000 1.020 66 R HN -0.013 nan 8.270 nan 0.000 0.475 67 S N -0.034 115.742 115.700 0.125 0.000 2.446 67 S HA -0.083 4.387 4.470 0.001 0.000 0.225 67 S C 0.199 174.811 174.600 0.019 0.000 1.016 67 S CA 0.356 58.612 58.200 0.092 0.000 0.943 67 S CB -0.355 62.871 63.200 0.043 0.000 0.786 67 S HN 0.815 nan 8.310 nan 0.000 0.508 68 E N -0.223 119.997 120.200 0.033 0.000 2.408 68 E HA 0.791 5.141 4.350 0.001 0.000 0.275 68 E C -1.225 175.437 176.600 0.103 0.000 0.935 68 E CA -1.396 54.998 56.400 -0.011 0.000 0.775 68 E CB 1.867 31.600 29.700 0.056 0.000 1.277 68 E HN 0.290 nan 8.360 nan 0.000 0.455 69 A N 1.113 124.009 122.820 0.127 0.000 2.599 69 A HA 0.607 4.927 4.320 0.001 0.000 0.294 69 A C -1.210 176.587 177.584 0.355 0.000 1.055 69 A CA -0.747 51.428 52.037 0.231 0.000 0.683 69 A CB 2.046 21.139 19.000 0.156 0.000 1.278 69 A HN 0.469 nan 8.150 nan 0.000 0.412 70 T N 1.931 116.693 114.554 0.347 0.000 2.792 70 T HA 0.721 5.072 4.350 0.001 0.000 0.280 70 T C -0.822 174.090 174.700 0.352 0.000 0.990 70 T CA -0.042 62.245 62.100 0.312 0.000 0.960 70 T CB 0.258 69.233 68.868 0.177 0.000 0.939 70 T HN 1.082 nan 8.240 nan 0.000 0.439 71 F N 0.456 120.490 119.950 0.141 0.000 2.613 71 F HA 0.741 5.269 4.527 0.001 0.000 0.310 71 F C -0.621 175.286 175.800 0.179 0.000 1.085 71 F CA -1.282 56.803 58.000 0.141 0.000 0.945 71 F CB 1.443 40.519 39.000 0.126 0.000 1.298 71 F HN 0.310 nan 8.300 nan 0.000 0.455 72 Q N 1.858 121.837 119.800 0.298 0.000 2.297 72 Q HA 0.616 4.957 4.340 0.001 0.000 0.269 72 Q C -1.975 174.272 176.000 0.412 0.000 1.051 72 Q CA -1.008 54.935 55.803 0.235 0.000 0.869 72 Q CB 3.136 31.977 28.738 0.171 0.000 1.346 72 Q HN 0.741 nan 8.270 nan 0.000 0.457 73 F N 0.343 120.392 119.950 0.165 0.000 2.839 73 F HA 0.258 4.786 4.527 0.001 0.000 0.344 73 F C -1.417 174.495 175.800 0.187 0.000 1.242 73 F CA -0.348 57.759 58.000 0.178 0.000 1.091 73 F CB 1.520 40.624 39.000 0.173 0.000 1.374 73 F HN 0.327 nan 8.300 nan 0.000 0.553 74 T N 5.847 120.195 114.554 -0.344 0.000 2.767 74 T HA 0.537 4.888 4.350 0.001 0.000 0.288 74 T C -0.586 173.766 174.700 -0.580 0.000 0.963 74 T CA -0.422 61.487 62.100 -0.318 0.000 1.019 74 T CB 1.310 70.115 68.868 -0.105 0.000 0.923 74 T HN 0.323 nan 8.240 nan 0.000 0.468 75 V N 4.774 124.482 119.914 -0.343 0.000 2.350 75 V HA 0.263 4.383 4.120 0.001 0.000 0.276 75 V C 0.522 176.629 176.094 0.023 0.000 1.028 75 V CA -0.746 61.444 62.300 -0.184 0.000 0.860 75 V CB 0.938 32.827 31.823 0.111 0.000 0.990 75 V HN 0.842 nan 8.190 nan 0.000 0.453 76 E N 3.932 124.139 120.200 0.011 0.000 2.349 76 E HA 0.461 4.812 4.350 0.001 0.000 0.262 76 E C 0.013 176.672 176.600 0.098 0.000 1.088 76 E CA -0.711 55.718 56.400 0.049 0.000 0.899 76 E CB 0.538 30.252 29.700 0.024 0.000 1.044 76 E HN 0.423 nan 8.360 nan 0.000 0.420 77 R N 1.008 121.565 120.500 0.095 0.000 3.251 77 R HA -0.247 4.094 4.340 0.001 0.000 0.249 77 R C 0.489 176.874 176.300 0.141 0.000 0.949 77 R CA 0.015 56.175 56.100 0.099 0.000 0.645 77 R CB -1.786 28.555 30.300 0.068 0.000 1.065 77 R HN 0.591 nan 8.270 nan 0.000 0.452 78 F N 1.652 121.621 119.950 0.031 0.000 2.046 78 F HA -0.276 4.252 4.527 0.001 0.000 0.297 78 F C 2.561 178.434 175.800 0.121 0.000 1.123 78 F CA 2.336 60.362 58.000 0.043 0.000 1.199 78 F CB -0.436 38.528 39.000 -0.061 0.000 0.972 78 F HN 0.323 nan 8.300 nan 0.000 0.474 79 S N 0.645 116.433 115.700 0.146 0.000 2.421 79 S HA -0.331 4.140 4.470 0.001 0.000 0.239 79 S C 1.855 176.573 174.600 0.197 0.000 1.054 79 S CA 1.817 60.112 58.200 0.158 0.000 1.035 79 S CB -0.997 62.292 63.200 0.148 0.000 0.840 79 S HN 0.618 nan 8.310 nan 0.000 0.475 80 R N 0.222 120.787 120.500 0.109 0.000 2.300 80 R HA 0.371 4.712 4.340 0.001 0.000 0.199 80 R C 0.073 176.403 176.300 0.049 0.000 0.920 80 R CA -0.299 55.849 56.100 0.081 0.000 1.046 80 R CB -0.387 29.947 30.300 0.058 0.000 0.984 80 R HN 0.326 nan 8.270 nan 0.000 0.493 81 L N 2.372 123.608 121.223 0.022 0.000 2.628 81 L HA -0.097 4.244 4.340 0.001 0.000 0.274 81 L C 0.719 177.563 176.870 -0.042 0.000 1.209 81 L CA 0.785 55.616 54.840 -0.015 0.000 0.930 81 L CB 0.716 42.725 42.059 -0.083 0.000 1.183 81 L HN 0.124 nan 8.230 nan 0.000 0.492 82 S N 1.564 117.253 115.700 -0.019 0.000 2.666 82 S HA 0.440 4.910 4.470 0.001 0.000 0.239 82 S C 0.271 174.874 174.600 0.006 0.000 1.031 82 S CA -0.511 57.691 58.200 0.004 0.000 1.015 82 S CB 0.380 63.595 63.200 0.025 0.000 0.981 82 S HN 0.660 nan 8.310 nan 0.000 0.547 83 E N 1.030 121.222 120.200 -0.014 0.000 2.408 83 E HA 0.549 4.900 4.350 0.001 0.000 0.275 83 E C -1.012 175.581 176.600 -0.011 0.000 0.935 83 E CA -0.456 55.938 56.400 -0.010 0.000 0.775 83 E CB 2.080 31.781 29.700 0.003 0.000 1.277 83 E HN 0.114 nan 8.360 nan 0.000 0.455 84 S N 0.777 116.468 115.700 -0.016 0.000 2.558 84 S HA 0.257 4.728 4.470 0.001 0.000 0.291 84 S C -0.279 174.331 174.600 0.016 0.000 1.306 84 S CA -0.252 57.945 58.200 -0.006 0.000 1.056 84 S CB -0.148 63.035 63.200 -0.028 0.000 0.836 84 S HN 0.492 nan 8.310 nan 0.000 0.504 85 V N 3.913 123.851 119.914 0.040 0.000 2.789 85 V HA 0.714 4.835 4.120 0.001 0.000 0.311 85 V C -0.792 175.317 176.094 0.025 0.000 1.073 85 V CA -1.036 61.306 62.300 0.070 0.000 0.921 85 V CB 1.441 33.362 31.823 0.163 0.000 1.009 85 V HN 0.811 nan 8.190 nan 0.000 0.426 86 L N 3.707 124.903 121.223 -0.044 0.000 2.334 86 L HA 0.768 5.109 4.340 0.001 0.000 0.273 86 L C 0.767 177.356 176.870 -0.469 0.000 1.013 86 L CA -0.322 54.405 54.840 -0.188 0.000 0.816 86 L CB 2.275 44.258 42.059 -0.127 0.000 1.278 86 L HN 1.068 nan 8.230 nan 0.000 0.431 87 S N 2.522 117.756 115.700 -0.777 0.000 2.713 87 S HA 0.616 5.086 4.470 0.001 0.000 0.277 87 S C -2.554 171.796 174.600 -0.417 0.000 1.168 87 S CA -1.201 56.300 58.200 -1.165 0.000 0.994 87 S CB 1.193 63.669 63.200 -1.207 0.000 1.054 87 S HN 0.428 nan 8.310 nan 0.000 0.555 88 P HA 0.332 nan 4.420 nan 0.000 0.279 88 P C -2.694 174.503 177.300 -0.172 0.000 1.239 88 P CA -1.601 61.433 63.100 -0.109 0.000 0.789 88 P CB -0.111 31.592 31.700 0.005 0.000 0.933 89 P HA -0.015 nan 4.420 nan 0.000 0.264 89 P C -0.398 176.653 177.300 -0.415 0.000 1.193 89 P CA 0.112 62.989 63.100 -0.371 0.000 0.763 89 P CB 0.429 31.886 31.700 -0.405 0.000 0.810 90 C N 5.689 124.593 119.300 -0.660 0.000 2.345 90 C HA 0.591 5.052 4.460 0.001 0.000 0.323 90 C C -0.482 174.275 174.990 -0.388 0.000 1.276 90 C CA -0.697 57.977 59.018 -0.574 0.000 1.543 90 C CB -0.965 26.001 27.740 -1.291 0.000 2.211 90 C HN 0.440 nan 8.230 nan 0.000 0.493 91 F N 4.892 124.799 119.950 -0.071 0.000 2.408 91 F HA 0.659 5.187 4.527 0.001 0.000 0.344 91 F C 0.316 176.180 175.800 0.106 0.000 1.112 91 F CA -0.138 57.891 58.000 0.049 0.000 1.096 91 F CB 1.562 40.559 39.000 -0.005 0.000 1.129 91 F HN 0.336 nan 8.300 nan 0.000 0.486 92 V N 3.663 123.800 119.914 0.372 0.000 2.777 92 V HA 0.431 4.552 4.120 0.001 0.000 0.306 92 V C -0.271 176.077 176.094 0.424 0.000 1.112 92 V CA -1.493 60.970 62.300 0.273 0.000 0.917 92 V CB 1.933 33.704 31.823 -0.087 0.000 1.018 92 V HN 0.657 nan 8.190 nan 0.000 0.426 93 R N 2.842 123.585 120.500 0.404 0.000 3.416 93 R HA -0.211 4.130 4.340 0.001 0.000 0.263 93 R C 0.616 176.934 176.300 0.029 0.000 1.053 93 R CA 0.869 57.226 56.100 0.428 0.000 0.705 93 R CB -1.996 28.595 30.300 0.483 0.000 1.124 93 R HN 1.067 nan 8.270 nan 0.000 0.444 94 N N -1.501 117.190 118.700 -0.014 0.000 2.708 94 N HA -0.226 4.515 4.740 0.001 0.000 0.251 94 N C -0.533 174.995 175.510 0.029 0.000 1.123 94 N CA 1.623 54.605 53.050 -0.113 0.000 0.739 94 N CB -0.460 37.710 38.487 -0.527 0.000 1.113 94 N HN 0.478 nan 8.380 nan 0.000 0.561 95 L N -0.072 121.209 121.223 0.096 0.000 2.354 95 L HA 0.610 4.951 4.340 0.001 0.000 0.269 95 L C -2.216 174.404 176.870 -0.418 0.000 1.005 95 L CA -1.866 52.857 54.840 -0.194 0.000 0.819 95 L CB 2.337 44.183 42.059 -0.355 0.000 1.311 95 L HN -0.195 nan 8.230 nan 0.000 0.423 96 P HA 0.151 nan 4.420 nan 0.000 0.292 96 P C -1.685 175.125 177.300 -0.816 0.000 1.326 96 P CA -0.404 62.011 63.100 -1.141 0.000 0.787 96 P CB 0.370 31.462 31.700 -1.014 0.000 0.903 97 W N 4.129 125.063 121.300 -0.609 0.000 2.520 97 W HA 0.502 5.162 4.660 0.001 0.000 0.323 97 W C 0.432 176.752 176.519 -0.332 0.000 1.062 97 W CA -0.309 56.815 57.345 -0.369 0.000 1.215 97 W CB 1.843 31.168 29.460 -0.225 0.000 1.340 97 W HN 0.162 nan 8.180 nan 0.000 0.516 98 K N 2.740 123.212 120.400 0.120 0.000 2.443 98 K HA 0.622 4.942 4.320 0.001 0.000 0.251 98 K C -0.984 175.807 176.600 0.318 0.000 0.972 98 K CA -1.082 55.291 56.287 0.143 0.000 0.833 98 K CB 2.555 35.019 32.500 -0.060 0.000 1.317 98 K HN 0.320 nan 8.250 nan 0.000 0.441 99 I N 2.443 123.183 120.570 0.282 0.000 2.331 99 I HA 0.286 4.456 4.170 0.001 0.000 0.292 99 I C -0.315 175.855 176.117 0.088 0.000 0.998 99 I CA -0.453 60.997 61.300 0.250 0.000 1.267 99 I CB 1.178 39.327 38.000 0.248 0.000 1.386 99 I HN 0.434 nan 8.210 nan 0.000 0.476 100 M N 7.438 127.157 119.600 0.199 0.000 2.294 100 M HA 0.598 5.079 4.480 0.001 0.000 0.335 100 M C -1.754 174.637 176.300 0.151 0.000 1.079 100 M CA -0.544 54.841 55.300 0.142 0.000 0.982 100 M CB 1.666 34.377 32.600 0.184 0.000 1.651 100 M HN 0.301 nan 8.290 nan 0.000 0.437 101 V N 6.644 126.571 119.914 0.022 0.000 2.709 101 V HA 0.727 4.847 4.120 0.001 0.000 0.308 101 V C -0.435 175.688 176.094 0.049 0.000 1.062 101 V CA -0.711 61.551 62.300 -0.063 0.000 0.901 101 V CB 2.035 33.603 31.823 -0.425 0.000 1.003 101 V HN 0.998 nan 8.190 nan 0.000 0.425 102 M N 4.326 123.983 119.600 0.094 0.000 2.605 102 M HA 0.639 5.119 4.480 0.001 0.000 0.281 102 M C -3.445 172.825 176.300 -0.049 0.000 1.166 102 M CA -1.409 53.903 55.300 0.019 0.000 0.875 102 M CB 2.598 35.194 32.600 -0.008 0.000 1.732 102 M HN 0.369 nan 8.290 nan 0.000 0.504 103 P HA 0.472 nan 4.420 nan 0.000 0.281 103 P C -1.342 175.447 177.300 -0.852 0.000 1.249 103 P CA -0.340 62.303 63.100 -0.761 0.000 0.810 103 P CB 0.934 31.867 31.700 -1.278 0.000 1.008 104 R N 2.570 122.499 120.500 -0.951 0.000 2.473 104 R HA 0.356 4.697 4.340 0.001 0.000 0.303 104 R C -0.826 174.913 176.300 -0.934 0.000 1.002 104 R CA -0.523 55.039 56.100 -0.895 0.000 0.884 104 R CB 0.453 30.241 30.300 -0.854 0.000 1.173 104 R HN 0.437 nan 8.270 nan 0.000 0.464 105 F N 4.001 123.804 119.950 -0.245 0.000 2.395 105 F HA 0.294 4.822 4.527 0.001 0.000 0.347 105 F C 0.482 176.343 175.800 0.102 0.000 1.157 105 F CA -1.008 56.950 58.000 -0.069 0.000 1.272 105 F CB 0.060 39.014 39.000 -0.077 0.000 1.607 105 F HN 0.358 nan 8.300 nan 0.000 0.571 106 Y N 1.573 121.931 120.300 0.097 0.000 2.717 106 Y HA 0.628 5.179 4.550 0.002 0.000 0.329 106 Y C -2.446 173.493 175.900 0.066 0.000 1.017 106 Y CA -2.557 55.587 58.100 0.074 0.000 1.275 106 Y CB 0.081 38.569 38.460 0.047 0.000 1.109 106 Y HN 0.219 nan 8.280 nan 0.000 0.511 107 P HA 0.031 nan 4.420 nan 0.000 0.293 107 P C 0.417 177.839 177.300 0.203 0.000 1.304 107 P CA -0.291 62.918 63.100 0.181 0.000 0.767 107 P CB 1.090 32.847 31.700 0.094 0.000 1.247 108 D N -0.689 119.792 120.400 0.135 0.000 2.357 108 D HA -0.215 4.426 4.640 0.001 0.000 0.216 108 D C 1.371 177.697 176.300 0.044 0.000 0.973 108 D CA 1.298 55.344 54.000 0.076 0.000 0.912 108 D CB 0.231 41.040 40.800 0.014 0.000 0.900 108 D HN 0.443 nan 8.370 nan 0.000 0.501 109 R N -0.046 120.506 120.500 0.085 0.000 3.001 109 R HA 0.054 4.395 4.340 0.001 0.000 0.160 109 R C -1.405 174.964 176.300 0.115 0.000 0.830 109 R CA 0.010 56.162 56.100 0.087 0.000 1.363 109 R CB -0.294 30.031 30.300 0.041 0.000 1.669 109 R HN 0.051 nan 8.270 nan 0.000 0.553 110 P HA -0.104 nan 4.420 nan 0.000 0.278 110 P C -0.718 176.542 177.300 -0.066 0.000 1.366 110 P CA 0.488 63.575 63.100 -0.022 0.000 0.750 110 P CB -1.559 30.135 31.700 -0.009 0.000 1.271 111 H N 0.097 119.221 119.070 0.090 0.000 1.613 111 H HA -0.172 4.385 4.556 0.002 0.000 0.303 111 H C -0.875 174.531 175.328 0.130 0.000 0.700 111 H CA 0.590 56.712 56.048 0.123 0.000 1.155 111 H CB -1.193 28.635 29.762 0.109 0.000 1.378 111 H HN 0.386 nan 8.280 nan 0.000 0.247 112 Q N 3.514 123.459 119.800 0.242 0.000 2.773 112 Q HA 0.156 4.497 4.340 0.001 0.000 0.373 112 Q C -0.126 176.063 176.000 0.316 0.000 0.940 112 Q CA -0.467 55.470 55.803 0.222 0.000 1.015 112 Q CB 0.992 29.821 28.738 0.152 0.000 1.349 112 Q HN 0.548 nan 8.270 nan 0.000 0.413 113 K N 1.517 122.079 120.400 0.269 0.000 2.412 113 K HA 0.161 4.482 4.320 0.001 0.000 0.281 113 K C -0.240 176.456 176.600 0.159 0.000 1.027 113 K CA 0.150 56.489 56.287 0.087 0.000 0.989 113 K CB 0.582 33.036 32.500 -0.076 0.000 0.935 113 K HN 0.337 nan 8.250 nan 0.000 0.475 114 S N 1.614 117.299 115.700 -0.026 0.000 2.638 114 S HA 0.446 4.917 4.470 0.001 0.000 0.302 114 S C -0.525 174.178 174.600 0.172 0.000 1.096 114 S CA -1.077 57.196 58.200 0.122 0.000 0.953 114 S CB 1.709 64.968 63.200 0.098 0.000 1.107 114 S HN 0.253 nan 8.310 nan 0.000 0.503 115 V N 1.499 121.626 119.914 0.356 0.000 2.461 115 V HA 0.603 4.724 4.120 0.001 0.000 0.275 115 V C 0.967 177.231 176.094 0.283 0.000 1.047 115 V CA -0.131 62.446 62.300 0.462 0.000 0.955 115 V CB 0.804 32.903 31.823 0.459 0.000 0.988 115 V HN 1.085 nan 8.190 nan 0.000 0.471 116 G N 4.510 113.442 108.800 0.221 0.000 2.329 116 G HA2 0.521 4.481 3.960 0.001 0.000 0.309 116 G HA3 0.521 4.481 3.960 0.001 0.000 0.309 116 G C -1.024 173.985 174.900 0.182 0.000 1.110 116 G CA -0.154 45.064 45.100 0.197 0.000 0.923 116 G HN 0.439 nan 8.290 nan 0.000 0.430 117 F N 4.479 124.246 119.950 -0.305 0.000 2.434 117 F HA 0.700 5.227 4.527 0.001 0.000 0.355 117 F C -1.616 173.881 175.800 -0.506 0.000 1.115 117 F CA -2.631 55.168 58.000 -0.335 0.000 1.010 117 F CB 0.765 39.442 39.000 -0.539 0.000 1.234 117 F HN 0.292 nan 8.300 nan 0.000 0.439 118 F N 5.456 125.584 119.950 0.295 0.000 2.577 118 F HA 0.557 5.085 4.527 0.001 0.000 0.318 118 F C -0.821 175.080 175.800 0.169 0.000 1.065 118 F CA -1.315 56.755 58.000 0.118 0.000 0.929 118 F CB 1.713 40.761 39.000 0.079 0.000 1.237 118 F HN 0.218 nan 8.300 nan 0.000 0.468 119 L N 2.628 124.085 121.223 0.390 0.000 2.282 119 L HA 0.482 4.823 4.340 0.001 0.000 0.288 119 L C -0.574 176.598 176.870 0.504 0.000 1.033 119 L CA -0.167 54.925 54.840 0.420 0.000 0.807 119 L CB 1.220 43.536 42.059 0.429 0.000 1.209 119 L HN 0.733 nan 8.230 nan 0.000 0.423 120 Q N 4.457 124.463 119.800 0.344 0.000 2.345 120 Q HA 0.564 4.905 4.340 0.001 0.000 0.268 120 Q C -1.778 174.200 176.000 -0.035 0.000 1.054 120 Q CA -0.727 55.201 55.803 0.208 0.000 0.835 120 Q CB 1.978 30.770 28.738 0.089 0.000 1.339 120 Q HN 0.831 nan 8.270 nan 0.000 0.447 121 C N 4.155 123.351 119.300 -0.174 0.000 2.446 121 C HA 0.424 4.885 4.460 0.001 0.000 0.329 121 C C -0.135 174.457 174.990 -0.663 0.000 1.166 121 C CA -0.221 58.376 59.018 -0.701 0.000 1.341 121 C CB -0.113 26.893 27.740 -1.223 0.000 1.970 121 C HN 1.167 nan 8.230 nan 0.000 0.452 122 N N 2.949 121.144 118.700 -0.843 0.000 2.716 122 N HA -0.222 4.519 4.740 0.001 0.000 0.250 122 N C 0.894 176.045 175.510 -0.600 0.000 1.033 122 N CA 1.101 53.614 53.050 -0.895 0.000 0.727 122 N CB -0.572 36.944 38.487 -1.619 0.000 0.950 122 N HN 0.949 nan 8.380 nan 0.000 0.541 123 A N -0.719 121.895 122.820 -0.344 0.000 2.121 123 A HA -0.060 4.260 4.320 0.001 0.000 0.218 123 A C 1.882 179.360 177.584 -0.176 0.000 1.154 123 A CA 1.478 53.397 52.037 -0.197 0.000 0.679 123 A CB -0.081 18.837 19.000 -0.137 0.000 0.795 123 A HN 0.666 nan 8.150 nan 0.000 0.458 124 E N -0.353 119.729 120.200 -0.196 0.000 2.250 124 E HA 0.044 4.395 4.350 0.001 0.000 0.192 124 E C 0.803 177.337 176.600 -0.110 0.000 0.986 124 E CA 0.089 56.408 56.400 -0.135 0.000 0.849 124 E CB 0.155 29.779 29.700 -0.126 0.000 0.797 124 E HN 0.438 nan 8.360 nan 0.000 0.482 125 S N 0.755 116.356 115.700 -0.164 0.000 2.568 125 S HA -0.061 4.410 4.470 0.001 0.000 0.282 125 S C 0.552 175.170 174.600 0.029 0.000 1.338 125 S CA -0.210 57.924 58.200 -0.110 0.000 1.045 125 S CB 0.520 63.577 63.200 -0.239 0.000 0.873 125 S HN 0.089 nan 8.310 nan 0.000 0.516 126 D N 1.715 122.156 120.400 0.068 0.000 2.346 126 D HA 0.050 4.691 4.640 0.001 0.000 0.206 126 D C 0.621 177.036 176.300 0.191 0.000 1.001 126 D CA 0.268 54.353 54.000 0.142 0.000 0.871 126 D CB 0.022 40.867 40.800 0.074 0.000 0.943 126 D HN 0.506 nan 8.370 nan 0.000 0.518 127 S N 0.756 116.564 115.700 0.181 0.000 2.546 127 S HA 0.025 4.496 4.470 0.001 0.000 0.290 127 S C 1.106 175.949 174.600 0.406 0.000 1.290 127 S CA 0.161 58.499 58.200 0.230 0.000 1.069 127 S CB 0.526 63.854 63.200 0.213 0.000 0.846 127 S HN 0.232 nan 8.310 nan 0.000 0.495 128 T N 0.565 115.231 114.554 0.186 0.000 3.228 128 T HA 0.273 4.623 4.350 0.001 0.000 0.278 128 T C 0.647 175.373 174.700 0.042 0.000 1.014 128 T CA 0.054 62.184 62.100 0.049 0.000 0.904 128 T CB -0.256 68.476 68.868 -0.226 0.000 1.110 128 T HN 0.626 nan 8.240 nan 0.000 0.541 129 S N 0.156 115.935 115.700 0.132 0.000 2.749 129 S HA 0.298 4.768 4.470 0.001 0.000 0.246 129 S C 0.333 175.008 174.600 0.125 0.000 1.023 129 S CA -1.141 57.099 58.200 0.068 0.000 1.012 129 S CB -0.415 62.823 63.200 0.064 0.000 0.942 129 S HN 0.682 nan 8.310 nan 0.000 0.531 130 W N 2.031 123.374 121.300 0.072 0.000 2.497 130 W HA 0.809 5.470 4.660 0.001 0.000 0.359 130 W C -0.629 175.955 176.519 0.107 0.000 1.131 130 W CA -0.738 56.645 57.345 0.064 0.000 1.280 130 W CB 0.604 30.085 29.460 0.036 0.000 1.319 130 W HN 0.401 nan 8.180 nan 0.000 0.626 131 S N 0.085 115.893 115.700 0.181 0.000 2.543 131 S HA 0.661 5.131 4.470 0.001 0.000 0.274 131 S C -1.155 173.608 174.600 0.271 0.000 1.149 131 S CA -0.560 57.639 58.200 -0.002 0.000 0.866 131 S CB 0.714 63.858 63.200 -0.094 0.000 1.111 131 S HN 1.472 nan 8.310 nan 0.000 0.457 132 C N 2.146 121.640 119.300 0.325 0.000 2.607 132 C HA 0.829 5.289 4.460 0.001 0.000 0.350 132 C C -0.724 174.567 174.990 0.503 0.000 1.101 132 C CA -0.523 58.764 59.018 0.450 0.000 1.282 132 C CB 0.428 28.504 27.740 0.559 0.000 1.825 132 C HN 1.102 nan 8.230 nan 0.000 0.460 133 H N 2.994 122.223 119.070 0.265 0.000 2.640 133 H HA 0.768 5.325 4.556 0.001 0.000 0.297 133 H C -0.075 175.403 175.328 0.250 0.000 1.073 133 H CA 0.600 56.764 56.048 0.193 0.000 1.305 133 H CB 1.191 30.996 29.762 0.072 0.000 1.404 133 H HN 1.124 nan 8.280 nan 0.000 0.459 134 A N 4.490 127.433 122.820 0.206 0.000 2.469 134 A HA 0.546 4.867 4.320 0.001 0.000 0.299 134 A C -1.027 176.565 177.584 0.012 0.000 1.098 134 A CA -0.876 51.213 52.037 0.086 0.000 0.737 134 A CB 1.713 20.803 19.000 0.150 0.000 1.312 134 A HN 0.695 nan 8.150 nan 0.000 0.414 135 Q N 0.099 119.838 119.800 -0.103 0.000 2.365 135 Q HA 0.714 5.054 4.340 0.001 0.000 0.269 135 Q C -1.001 174.921 176.000 -0.130 0.000 1.061 135 Q CA -0.636 55.117 55.803 -0.082 0.000 0.816 135 Q CB 2.016 30.679 28.738 -0.125 0.000 1.325 135 Q HN 1.333 nan 8.270 nan 0.000 0.446 136 A N 2.335 125.135 122.820 -0.032 0.000 2.606 136 A HA 0.634 4.954 4.320 0.001 0.000 0.293 136 A C -1.644 175.966 177.584 0.043 0.000 1.082 136 A CA -0.526 51.467 52.037 -0.074 0.000 0.685 136 A CB 1.789 20.764 19.000 -0.041 0.000 1.284 136 A HN 0.443 nan 8.150 nan 0.000 0.408 137 V N 1.664 121.618 119.914 0.066 0.000 2.357 137 V HA 0.458 4.578 4.120 0.001 0.000 0.284 137 V C -0.951 175.198 176.094 0.091 0.000 1.018 137 V CA -0.363 62.019 62.300 0.136 0.000 0.841 137 V CB 0.906 32.858 31.823 0.215 0.000 0.991 137 V HN 0.638 nan 8.190 nan 0.000 0.437 138 L N 6.337 127.600 121.223 0.068 0.000 2.272 138 L HA 0.615 4.956 4.340 0.001 0.000 0.289 138 L C 0.011 177.015 176.870 0.223 0.000 1.032 138 L CA -0.012 54.754 54.840 -0.122 0.000 0.810 138 L CB 1.273 42.948 42.059 -0.640 0.000 1.205 138 L HN 0.813 nan 8.230 nan 0.000 0.422 139 K N 3.107 123.727 120.400 0.365 0.000 2.469 139 K HA 0.766 5.087 4.320 0.001 0.000 0.254 139 K C -1.216 175.564 176.600 0.301 0.000 0.939 139 K CA -0.618 55.915 56.287 0.409 0.000 0.812 139 K CB 2.089 34.723 32.500 0.224 0.000 1.301 139 K HN 0.349 nan 8.250 nan 0.000 0.433 140 I N 4.042 124.727 120.570 0.190 0.000 2.354 140 I HA 0.275 4.445 4.170 0.001 0.000 0.286 140 I C -0.190 175.876 176.117 -0.086 0.000 1.007 140 I CA -1.035 60.125 61.300 -0.233 0.000 1.167 140 I CB 1.162 38.900 38.000 -0.437 0.000 1.320 140 I HN 0.570 nan 8.210 nan 0.000 0.458 141 I N 6.305 126.743 120.570 -0.220 0.000 2.710 141 I HA -0.045 4.126 4.170 0.001 0.000 0.286 141 I C 0.686 176.622 176.117 -0.302 0.000 1.181 141 I CA 0.375 61.536 61.300 -0.232 0.000 1.430 141 I CB 0.119 37.907 38.000 -0.352 0.000 1.367 141 I HN 0.578 nan 8.210 nan 0.000 0.577 142 N N 6.275 124.839 118.700 -0.226 0.000 2.501 142 N HA 0.130 4.871 4.740 0.001 0.000 0.245 142 N C 0.422 175.729 175.510 -0.338 0.000 0.974 142 N CA -0.265 52.531 53.050 -0.423 0.000 0.941 142 N CB 0.698 38.889 38.487 -0.494 0.000 1.122 142 N HN 0.403 nan 8.380 nan 0.000 0.507 143 Y N 2.543 122.740 120.300 -0.173 0.000 2.256 143 Y HA -0.129 4.422 4.550 0.001 0.000 0.288 143 Y C 2.120 177.944 175.900 -0.126 0.000 1.155 143 Y CA 1.153 59.176 58.100 -0.127 0.000 1.203 143 Y CB 0.197 38.586 38.460 -0.117 0.000 0.980 143 Y HN 0.423 nan 8.280 nan 0.000 0.530 144 R N -0.613 119.875 120.500 -0.021 0.000 2.127 144 R HA -0.004 4.336 4.340 0.001 0.000 0.217 144 R C -0.233 176.023 176.300 -0.072 0.000 1.074 144 R CA 1.196 57.264 56.100 -0.054 0.000 0.991 144 R CB 0.135 30.382 30.300 -0.089 0.000 0.895 144 R HN 0.114 nan 8.270 nan 0.000 0.450 145 D N -0.475 119.861 120.400 -0.107 0.000 2.354 145 D HA 0.021 4.662 4.640 0.001 0.000 0.230 145 D C -0.406 175.841 176.300 -0.088 0.000 1.361 145 D CA -0.296 53.653 54.000 -0.085 0.000 0.992 145 D CB 1.007 41.757 40.800 -0.084 0.000 1.409 145 D HN -0.218 nan 8.370 nan 0.000 0.573 146 D N 2.283 122.645 120.400 -0.063 0.000 2.149 146 D HA -0.201 4.439 4.640 0.001 0.000 0.194 146 D C 1.006 177.284 176.300 -0.035 0.000 1.001 146 D CA 1.168 55.138 54.000 -0.050 0.000 0.849 146 D CB 0.383 41.160 40.800 -0.038 0.000 0.939 146 D HN 0.621 nan 8.370 nan 0.000 0.449 147 E N -0.564 119.614 120.200 -0.036 0.000 2.533 147 E HA -0.100 4.251 4.350 0.001 0.000 0.203 147 E C 0.987 177.573 176.600 -0.023 0.000 1.101 147 E CA 0.392 56.775 56.400 -0.029 0.000 0.894 147 E CB 0.141 29.823 29.700 -0.030 0.000 0.843 147 E HN 0.315 nan 8.360 nan 0.000 0.552 148 K N -0.134 120.251 120.400 -0.025 0.000 2.447 148 K HA 0.164 4.484 4.320 0.001 0.000 0.205 148 K C -0.102 176.570 176.600 0.120 0.000 1.059 148 K CA -0.139 56.150 56.287 0.002 0.000 1.065 148 K CB 1.228 33.675 32.500 -0.088 0.000 0.885 148 K HN -0.141 nan 8.250 nan 0.000 0.545 149 S N 1.285 117.050 115.700 0.108 0.000 2.549 149 S HA 0.118 4.589 4.470 0.001 0.000 0.283 149 S C -0.440 174.318 174.600 0.263 0.000 1.320 149 S CA -0.350 57.991 58.200 0.234 0.000 1.058 149 S CB 0.173 63.430 63.200 0.095 0.000 0.882 149 S HN 0.187 nan 8.310 nan 0.000 0.498 150 F N 4.203 124.264 119.950 0.185 0.000 2.404 150 F HA 0.315 4.843 4.527 0.001 0.000 0.359 150 F C 0.672 176.536 175.800 0.107 0.000 1.134 150 F CA -0.180 57.828 58.000 0.013 0.000 1.160 150 F CB 0.116 38.981 39.000 -0.224 0.000 1.186 150 F HN 0.549 nan 8.300 nan 0.000 0.526 151 S N 6.472 122.138 115.700 -0.056 0.000 2.542 151 S HA 0.833 5.303 4.470 0.001 0.000 0.293 151 S C -0.822 173.720 174.600 -0.097 0.000 1.089 151 S CA -0.975 57.288 58.200 0.104 0.000 0.961 151 S CB 2.336 65.587 63.200 0.085 0.000 1.062 151 S HN 0.723 nan 8.310 nan 0.000 0.483 152 R N 0.640 121.179 120.500 0.065 0.000 2.740 152 R HA 0.557 4.898 4.340 0.001 0.000 0.273 152 R C -0.917 175.479 176.300 0.160 0.000 0.998 152 R CA -0.926 55.136 56.100 -0.063 0.000 0.900 152 R CB 2.078 32.090 30.300 -0.480 0.000 1.223 152 R HN 0.639 nan 8.270 nan 0.000 0.466 153 R N 2.123 122.741 120.500 0.196 0.000 2.604 153 R HA 0.596 4.937 4.340 0.001 0.000 0.287 153 R C -0.053 176.455 176.300 0.347 0.000 0.970 153 R CA -0.750 55.494 56.100 0.239 0.000 0.946 153 R CB 1.443 31.833 30.300 0.150 0.000 1.127 153 R HN 0.576 nan 8.270 nan 0.000 0.473 154 I N -2.673 118.064 120.570 0.278 0.000 3.108 154 I HA 0.674 4.844 4.170 0.001 0.000 0.312 154 I C -0.615 175.620 176.117 0.197 0.000 1.095 154 I CA -0.897 60.570 61.300 0.279 0.000 1.000 154 I CB 2.523 40.721 38.000 0.331 0.000 1.229 154 I HN 0.407 nan 8.210 nan 0.000 0.454 155 S N 1.587 117.390 115.700 0.172 0.000 2.649 155 S HA 0.498 4.969 4.470 0.001 0.000 0.274 155 S C -1.390 173.195 174.600 -0.024 0.000 1.176 155 S CA -0.342 57.898 58.200 0.066 0.000 0.988 155 S CB 0.685 63.917 63.200 0.053 0.000 1.071 155 S HN 0.963 nan 8.310 nan 0.000 0.478 156 H N 4.226 123.174 119.070 -0.204 0.000 3.068 156 H HA 0.339 4.896 4.556 0.001 0.000 0.342 156 H C -1.996 173.228 175.328 -0.173 0.000 1.284 156 H CA -0.680 55.044 56.048 -0.540 0.000 1.181 156 H CB 1.423 30.387 29.762 -1.332 0.000 1.898 156 H HN 0.536 nan 8.280 nan 0.000 0.540 157 L N 5.175 125.884 121.223 -0.857 0.000 2.270 157 L HA 0.317 4.657 4.340 0.001 0.000 0.286 157 L C -1.197 175.301 176.870 -0.619 0.000 1.059 157 L CA -0.147 54.471 54.840 -0.370 0.000 0.839 157 L CB -1.090 40.769 42.059 -0.334 0.000 1.221 157 L HN 0.370 nan 8.230 nan 0.000 0.431 158 F N 6.781 126.665 119.950 -0.109 0.000 2.412 158 F HA 0.500 5.028 4.527 0.002 0.000 0.348 158 F C 0.454 176.173 175.800 -0.135 0.000 1.102 158 F CA -0.165 57.887 58.000 0.087 0.000 1.196 158 F CB 0.677 39.880 39.000 0.338 0.000 1.144 158 F HN 0.479 nan 8.300 nan 0.000 0.541 159 F N -1.054 118.617 119.950 -0.465 0.000 2.817 159 F HA 0.324 4.852 4.527 0.001 0.000 0.317 159 F C 0.950 176.357 175.800 -0.655 0.000 1.168 159 F CA -1.065 56.197 58.000 -1.231 0.000 0.911 159 F CB 0.600 39.162 39.000 -0.731 0.000 1.337 159 F HN 0.412 nan 8.300 nan 0.000 0.464 160 H N 1.001 119.657 119.070 -0.689 0.000 2.330 160 H HA -0.161 4.395 4.556 0.001 0.000 0.290 160 H C 1.089 176.259 175.328 -0.265 0.000 1.111 160 H CA 3.023 59.013 56.048 -0.098 0.000 1.226 160 H CB 0.214 29.996 29.762 0.035 0.000 1.355 160 H HN 0.648 nan 8.280 nan 0.000 0.485 161 K N 0.103 120.173 120.400 -0.551 0.000 2.418 161 K HA 0.025 4.345 4.320 0.001 0.000 0.195 161 K C 0.101 176.368 176.600 -0.555 0.000 1.035 161 K CA 0.502 56.516 56.287 -0.455 0.000 1.003 161 K CB 0.451 32.820 32.500 -0.218 0.000 0.793 161 K HN 0.449 nan 8.250 nan 0.000 0.494 162 E N 1.188 120.893 120.200 -0.826 0.000 3.284 162 E HA 0.035 4.386 4.350 0.001 0.000 0.277 162 E C -0.527 176.031 176.600 -0.070 0.000 1.218 162 E CA -0.133 56.064 56.400 -0.339 0.000 0.925 162 E CB 0.400 29.970 29.700 -0.216 0.000 1.409 162 E HN 0.305 nan 8.360 nan 0.000 0.388 163 N N 1.130 119.853 118.700 0.038 0.000 2.383 163 N HA -0.048 4.693 4.740 0.001 0.000 0.192 163 N C -0.256 175.516 175.510 0.436 0.000 1.141 163 N CA 0.143 53.386 53.050 0.322 0.000 0.851 163 N CB 0.164 38.796 38.487 0.242 0.000 0.976 163 N HN 0.221 nan 8.380 nan 0.000 0.465 164 D N -1.199 119.394 120.400 0.322 0.000 2.661 164 D HA 0.326 4.967 4.640 0.001 0.000 0.228 164 D C -1.584 174.885 176.300 0.282 0.000 1.210 164 D CA -0.721 53.508 54.000 0.382 0.000 0.826 164 D CB 1.150 42.057 40.800 0.178 0.000 1.542 164 D HN 0.151 nan 8.370 nan 0.000 0.447 165 W N 1.225 122.583 121.300 0.097 0.000 3.248 165 W HA 0.513 5.174 4.660 0.001 0.000 0.311 165 W C -0.908 175.670 176.519 0.099 0.000 1.258 165 W CA -0.083 57.185 57.345 -0.129 0.000 1.191 165 W CB 1.873 30.915 29.460 -0.696 0.000 1.389 165 W HN 0.971 nan 8.180 nan 0.000 0.561 166 G N 1.450 110.031 108.800 -0.365 0.000 2.404 166 G HA2 0.328 4.289 3.960 0.001 0.000 0.253 166 G HA3 0.328 4.289 3.960 0.001 0.000 0.253 166 G C -2.463 171.782 174.900 -1.092 0.000 1.253 166 G CA -0.863 43.861 45.100 -0.626 0.000 0.917 166 G HN 0.260 nan 8.290 nan 0.000 0.480 167 F N 1.478 121.015 119.950 -0.690 0.000 2.460 167 F HA 0.503 5.030 4.527 0.001 0.000 0.341 167 F C 1.442 176.957 175.800 -0.476 0.000 1.130 167 F CA -0.088 57.680 58.000 -0.387 0.000 0.962 167 F CB 2.242 41.250 39.000 0.013 0.000 1.171 167 F HN 0.499 nan 8.300 nan 0.000 0.436 168 S N 0.550 116.238 115.700 -0.020 0.000 2.481 168 S HA -0.115 4.355 4.470 0.001 0.000 0.231 168 S C 0.876 175.586 174.600 0.183 0.000 0.996 168 S CA 0.938 59.263 58.200 0.208 0.000 0.942 168 S CB -0.205 63.208 63.200 0.354 0.000 0.768 168 S HN 0.577 nan 8.310 nan 0.000 0.520 169 N N 0.101 118.981 118.700 0.299 0.000 2.660 169 N HA 0.262 5.003 4.740 0.001 0.000 0.316 169 N C 0.045 175.700 175.510 0.243 0.000 1.774 169 N CA -0.789 52.467 53.050 0.344 0.000 0.946 169 N CB -0.524 38.217 38.487 0.422 0.000 1.322 169 N HN 0.287 nan 8.380 nan 0.000 0.492 170 F N 1.135 121.143 119.950 0.097 0.000 2.126 170 F HA 0.114 4.642 4.527 0.002 0.000 0.299 170 F C 0.765 176.475 175.800 -0.149 0.000 1.096 170 F CA 1.348 59.354 58.000 0.011 0.000 1.255 170 F CB 0.238 39.308 39.000 0.116 0.000 0.997 170 F HN 0.249 nan 8.300 nan 0.000 0.479 171 M N -1.233 118.303 119.600 -0.108 0.000 2.643 171 M HA 0.450 4.931 4.480 0.001 0.000 0.276 171 M C -1.376 174.853 176.300 -0.119 0.000 1.200 171 M CA -0.692 54.337 55.300 -0.452 0.000 0.863 171 M CB 1.800 33.876 32.600 -0.874 0.000 1.711 171 M HN -0.131 nan 8.290 nan 0.000 0.492 172 A N 2.779 125.521 122.820 -0.131 0.000 2.520 172 A HA 0.036 4.356 4.320 0.001 0.000 0.245 172 A C 0.562 178.208 177.584 0.104 0.000 1.072 172 A CA -0.101 51.964 52.037 0.045 0.000 0.761 172 A CB -0.137 18.883 19.000 0.033 0.000 1.004 172 A HN 1.061 nan 8.150 nan 0.000 0.499 173 W N 2.834 124.154 121.300 0.034 0.000 2.335 173 W HA -0.245 4.416 4.660 0.001 0.000 0.311 173 W C 2.076 178.647 176.519 0.088 0.000 1.213 173 W CA 2.489 59.880 57.345 0.077 0.000 1.274 173 W CB -0.389 29.106 29.460 0.058 0.000 1.148 173 W HN 0.896 nan 8.180 nan 0.000 0.498 174 S N -0.174 115.695 115.700 0.281 0.000 2.419 174 S HA -0.296 4.175 4.470 0.001 0.000 0.235 174 S C 1.620 176.263 174.600 0.072 0.000 1.019 174 S CA 1.690 59.998 58.200 0.179 0.000 0.982 174 S CB -0.663 62.657 63.200 0.200 0.000 0.789 174 S HN 0.547 nan 8.310 nan 0.000 0.490 175 E N 0.249 120.468 120.200 0.031 0.000 2.230 175 E HA 0.031 4.382 4.350 0.001 0.000 0.192 175 E C 1.826 178.412 176.600 -0.024 0.000 0.987 175 E CA 0.580 56.984 56.400 0.008 0.000 0.841 175 E CB 0.072 29.759 29.700 -0.022 0.000 0.783 175 E HN 0.398 nan 8.360 nan 0.000 0.481 176 V N 0.801 120.623 119.914 -0.153 0.000 2.878 176 V HA -0.085 4.036 4.120 0.001 0.000 0.250 176 V C 2.105 178.095 176.094 -0.172 0.000 1.075 176 V CA 2.002 64.157 62.300 -0.242 0.000 1.096 176 V CB 0.106 31.654 31.823 -0.459 0.000 0.724 176 V HN 0.551 nan 8.190 nan 0.000 0.467 177 T N -2.845 111.607 114.554 -0.170 0.000 3.129 177 T HA 0.019 4.370 4.350 0.001 0.000 0.251 177 T C 0.837 175.529 174.700 -0.012 0.000 1.117 177 T CA 0.198 62.235 62.100 -0.105 0.000 1.034 177 T CB -0.352 68.429 68.868 -0.145 0.000 0.968 177 T HN 0.469 nan 8.240 nan 0.000 0.526 178 D N 4.113 124.521 120.400 0.014 0.000 2.348 178 D HA 0.072 4.713 4.640 0.001 0.000 0.259 178 D C -1.572 174.746 176.300 0.031 0.000 1.296 178 D CA -1.878 52.145 54.000 0.038 0.000 0.931 178 D CB 1.426 42.259 40.800 0.055 0.000 1.067 178 D HN 0.184 nan 8.370 nan 0.000 0.503 179 P HA -0.055 nan 4.420 nan 0.000 0.288 179 P C 0.383 177.680 177.300 -0.005 0.000 1.448 179 P CA 0.594 63.697 63.100 0.006 0.000 0.764 179 P CB 0.113 31.815 31.700 0.004 0.000 1.472 180 E N -0.602 119.597 120.200 -0.002 0.000 2.603 180 E HA 0.053 4.403 4.350 0.001 0.000 0.224 180 E C 1.523 178.100 176.600 -0.039 0.000 0.896 180 E CA -0.271 56.118 56.400 -0.017 0.000 1.224 180 E CB 0.327 30.024 29.700 -0.004 0.000 1.206 180 E HN -0.173 nan 8.360 nan 0.000 0.576 181 K N 0.015 120.398 120.400 -0.028 0.000 2.228 181 K HA 0.065 4.386 4.320 0.001 0.000 0.202 181 K C 1.256 177.661 176.600 -0.325 0.000 1.051 181 K CA 1.219 57.461 56.287 -0.074 0.000 0.960 181 K CB 0.539 33.110 32.500 0.117 0.000 0.743 181 K HN 0.295 nan 8.250 nan 0.000 0.458 182 G N 0.106 108.742 108.800 -0.273 0.000 2.184 182 G HA2 -0.218 3.743 3.960 0.001 0.000 0.206 182 G HA3 -0.218 3.743 3.960 0.001 0.000 0.206 182 G C 0.716 175.377 174.900 -0.399 0.000 0.995 182 G CA -0.030 44.864 45.100 -0.345 0.000 0.651 182 G HN 0.263 nan 8.290 nan 0.000 0.511 183 F N -0.002 119.905 119.950 -0.072 0.000 2.656 183 F HA 0.539 5.067 4.527 0.001 0.000 0.291 183 F C 1.308 177.046 175.800 -0.103 0.000 1.122 183 F CA 0.069 57.942 58.000 -0.211 0.000 1.427 183 F CB 0.606 39.428 39.000 -0.297 0.000 1.125 183 F HN 0.224 nan 8.300 nan 0.000 0.583 184 I N 0.806 121.459 120.570 0.138 0.000 2.433 184 I HA 0.294 4.464 4.170 0.001 0.000 0.292 184 I C -1.363 174.784 176.117 0.050 0.000 1.001 184 I CA -0.546 60.799 61.300 0.076 0.000 1.119 184 I CB 1.330 39.313 38.000 -0.028 0.000 1.289 184 I HN -0.097 nan 8.210 nan 0.000 0.438 185 D N 7.359 127.734 120.400 -0.041 0.000 2.763 185 D HA 0.128 4.769 4.640 0.001 0.000 0.235 185 D C -0.367 175.836 176.300 -0.162 0.000 1.334 185 D CA -0.095 53.791 54.000 -0.189 0.000 0.950 185 D CB 1.434 41.931 40.800 -0.505 0.000 1.433 185 D HN 0.757 nan 8.370 nan 0.000 0.580 186 D N 3.403 123.742 120.400 -0.101 0.000 3.041 186 D HA -0.213 4.427 4.640 0.001 0.000 0.220 186 D C -0.041 176.240 176.300 -0.031 0.000 1.157 186 D CA 1.446 55.405 54.000 -0.069 0.000 0.876 186 D CB -0.689 40.054 40.800 -0.094 0.000 1.107 186 D HN 0.779 nan 8.370 nan 0.000 0.422 187 D N -0.573 119.820 120.400 -0.012 0.000 2.907 187 D HA -0.196 4.445 4.640 0.001 0.000 0.226 187 D C -0.789 175.541 176.300 0.050 0.000 1.141 187 D CA 1.252 55.275 54.000 0.039 0.000 0.779 187 D CB -0.755 40.078 40.800 0.054 0.000 1.095 187 D HN 0.564 nan 8.370 nan 0.000 0.430 188 K N -0.161 120.238 120.400 -0.002 0.000 2.413 188 K HA 0.598 4.918 4.320 0.001 0.000 0.257 188 K C -0.596 175.992 176.600 -0.019 0.000 0.946 188 K CA -0.886 55.398 56.287 -0.005 0.000 0.823 188 K CB 2.562 35.043 32.500 -0.032 0.000 1.109 188 K HN -0.124 nan 8.250 nan 0.000 0.427 189 V N 2.225 122.042 119.914 -0.162 0.000 2.495 189 V HA 0.320 4.440 4.120 0.001 0.000 0.298 189 V C -0.156 175.705 176.094 -0.387 0.000 1.031 189 V CA -0.718 61.329 62.300 -0.423 0.000 0.871 189 V CB 1.850 33.016 31.823 -1.095 0.000 0.988 189 V HN 0.720 nan 8.190 nan 0.000 0.432 190 T N 5.584 119.885 114.554 -0.422 0.000 2.771 190 T HA 0.642 4.992 4.350 0.001 0.000 0.281 190 T C -0.649 173.753 174.700 -0.495 0.000 0.982 190 T CA -0.004 61.917 62.100 -0.297 0.000 0.978 190 T CB 0.326 69.121 68.868 -0.122 0.000 0.930 190 T HN 0.300 nan 8.240 nan 0.000 0.447 191 F N 2.067 121.871 119.950 -0.243 0.000 2.421 191 F HA 0.535 5.062 4.527 0.001 0.000 0.337 191 F C 0.763 176.524 175.800 -0.065 0.000 1.105 191 F CA -1.034 56.795 58.000 -0.286 0.000 1.049 191 F CB 1.246 39.890 39.000 -0.594 0.000 1.139 191 F HN 0.443 nan 8.300 nan 0.000 0.479 192 E N 1.631 121.945 120.200 0.190 0.000 2.288 192 E HA 0.741 5.091 4.350 0.001 0.000 0.268 192 E C -1.928 174.733 176.600 0.103 0.000 0.885 192 E CA -0.728 55.731 56.400 0.098 0.000 0.767 192 E CB 2.500 32.234 29.700 0.058 0.000 1.220 192 E HN 0.456 nan 8.360 nan 0.000 0.427 193 V N 4.254 124.075 119.914 -0.156 0.000 2.623 193 V HA 0.348 4.468 4.120 0.001 0.000 0.304 193 V C -1.236 174.833 176.094 -0.041 0.000 1.054 193 V CA -0.791 61.400 62.300 -0.180 0.000 0.882 193 V CB 1.544 33.095 31.823 -0.453 0.000 1.002 193 V HN 0.597 nan 8.190 nan 0.000 0.424 194 F N 6.671 126.567 119.950 -0.090 0.000 2.375 194 F HA 0.779 5.307 4.527 0.001 0.000 0.361 194 F C -0.645 175.112 175.800 -0.073 0.000 1.117 194 F CA -1.108 56.862 58.000 -0.050 0.000 1.037 194 F CB 1.550 40.538 39.000 -0.020 0.000 1.192 194 F HN 0.314 nan 8.300 nan 0.000 0.452 195 V N 7.099 126.743 119.914 -0.450 0.000 2.540 195 V HA 0.541 4.662 4.120 0.001 0.000 0.302 195 V C -1.275 174.386 176.094 -0.722 0.000 1.035 195 V CA -0.254 61.671 62.300 -0.624 0.000 0.873 195 V CB 1.940 33.371 31.823 -0.653 0.000 0.992 195 V HN 0.807 nan 8.190 nan 0.000 0.428 196 Q N 5.096 124.506 119.800 -0.650 0.000 2.341 196 Q HA 0.775 5.116 4.340 0.001 0.000 0.268 196 Q C -0.559 175.272 176.000 -0.282 0.000 1.013 196 Q CA -0.383 55.159 55.803 -0.435 0.000 0.798 196 Q CB 2.098 30.603 28.738 -0.388 0.000 1.253 196 Q HN 0.997 nan 8.270 nan 0.000 0.457 197 A N 2.521 125.235 122.820 -0.176 0.000 2.337 197 A HA 0.541 4.861 4.320 0.001 0.000 0.329 197 A C -0.476 177.170 177.584 0.105 0.000 1.146 197 A CA -0.757 51.288 52.037 0.014 0.000 0.800 197 A CB 0.830 19.933 19.000 0.173 0.000 1.220 197 A HN 0.790 nan 8.150 nan 0.000 0.472 198 D N 0.804 121.296 120.400 0.153 0.000 2.440 198 D HA 0.672 5.313 4.640 0.001 0.000 0.269 198 D C -0.057 176.376 176.300 0.222 0.000 1.249 198 D CA 0.297 54.393 54.000 0.159 0.000 1.055 198 D CB 1.101 42.007 40.800 0.177 0.000 1.104 198 D HN 1.071 nan 8.370 nan 0.000 0.561 199 A N -0.897 122.039 122.820 0.193 0.000 2.599 199 A HA 0.554 4.875 4.320 0.001 0.000 0.294 199 A C -2.702 174.985 177.584 0.170 0.000 1.055 199 A CA -1.015 51.169 52.037 0.245 0.000 0.683 199 A CB 0.578 19.748 19.000 0.284 0.000 1.278 199 A HN 0.670 nan 8.150 nan 0.000 0.412 200 P HA 0.657 nan 4.420 nan 0.000 0.274 200 P C 0.202 177.562 177.300 0.099 0.000 1.237 200 P CA 0.441 63.615 63.100 0.123 0.000 0.793 200 P CB 1.401 33.178 31.700 0.128 0.000 0.977 201 G N -0.957 107.880 108.800 0.062 0.000 2.340 201 G HA2 0.498 4.458 3.960 0.001 0.000 0.299 201 G HA3 0.498 4.458 3.960 0.001 0.000 0.299 201 G C -0.754 174.161 174.900 0.025 0.000 1.291 201 G CA -0.263 44.860 45.100 0.038 0.000 0.841 201 G HN 0.668 nan 8.290 nan 0.000 0.500 202 G N -1.002 107.806 108.800 0.013 0.000 2.562 202 G HA2 0.497 4.458 3.960 0.001 0.000 0.275 202 G HA3 0.497 4.458 3.960 0.001 0.000 0.275 202 G C 1.274 176.178 174.900 0.006 0.000 1.196 202 G CA 0.960 46.066 45.100 0.009 0.000 0.908 202 G HN 1.601 nan 8.290 nan 0.000 0.524 203 S N -0.878 114.824 115.700 0.005 0.000 2.562 203 S HA 0.174 4.645 4.470 0.001 0.000 0.221 203 S C 0.971 175.572 174.600 0.001 0.000 0.975 203 S CA 0.315 58.517 58.200 0.003 0.000 0.918 203 S CB -0.159 63.043 63.200 0.002 0.000 0.772 203 S HN 0.806 nan 8.310 nan 0.000 0.531 204 R N 0.000 120.500 120.500 -0.001 0.000 2.786 204 R HA 0.000 4.341 4.340 0.001 0.000 0.208 204 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 204 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535