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 2f1y_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXX DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADLDAG VSE 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 0.000 174.734 174.700 0.056 0.000 1.109 63 T CA 0.000 62.145 62.100 0.075 0.000 1.349 63 T CB 0.000 68.958 68.868 0.150 0.000 0.612 64 S N -0.260 115.425 115.700 -0.025 0.000 2.507 64 S HA -0.016 4.454 4.470 -0.001 0.000 0.235 64 S C 1.198 175.713 174.600 -0.142 0.000 0.988 64 S CA 0.561 58.689 58.200 -0.120 0.000 0.944 64 S CB -0.537 62.454 63.200 -0.349 0.000 0.762 64 S HN 0.698 nan 8.310 nan 0.000 0.526 65 W N 3.634 124.959 121.300 0.042 0.000 3.345 65 W HA 0.285 4.945 4.660 -0.000 0.000 0.282 65 W C 0.958 177.503 176.519 0.043 0.000 1.302 65 W CA -1.110 56.264 57.345 0.049 0.000 1.724 65 W CB 0.073 29.551 29.460 0.031 0.000 1.104 65 W HN 0.271 nan 8.180 nan 0.000 0.694 66 R N -0.464 120.154 120.500 0.198 0.000 2.756 66 R HA 0.118 4.457 4.340 -0.001 0.000 0.264 66 R C 0.760 177.124 176.300 0.106 0.000 1.026 66 R CA 0.402 56.582 56.100 0.132 0.000 1.121 66 R CB 0.425 30.775 30.300 0.084 0.000 0.999 66 R HN -0.167 nan 8.270 nan 0.000 0.449 67 S N 0.261 116.006 115.700 0.075 0.000 2.524 67 S HA -0.035 4.435 4.470 -0.001 0.000 0.216 67 S C -0.154 174.412 174.600 -0.057 0.000 0.987 67 S CA 0.557 58.776 58.200 0.033 0.000 0.909 67 S CB -0.158 63.065 63.200 0.039 0.000 0.781 67 S HN 0.761 nan 8.310 nan 0.000 0.521 68 E N -0.473 119.700 120.200 -0.046 0.000 2.430 68 E HA 0.792 5.142 4.350 -0.001 0.000 0.279 68 E C -1.292 175.296 176.600 -0.020 0.000 1.003 68 E CA -1.331 54.996 56.400 -0.121 0.000 0.801 68 E CB 1.689 31.349 29.700 -0.065 0.000 1.313 68 E HN 0.031 nan 8.360 nan 0.000 0.459 69 A N 0.723 123.532 122.820 -0.018 0.000 2.597 69 A HA 0.639 4.959 4.320 -0.001 0.000 0.292 69 A C -1.298 176.463 177.584 0.295 0.000 1.057 69 A CA -0.703 51.416 52.037 0.137 0.000 0.674 69 A CB 2.032 21.066 19.000 0.057 0.000 1.278 69 A HN 0.454 nan 8.150 nan 0.000 0.416 70 T N 1.777 116.542 114.554 0.352 0.000 2.812 70 T HA 0.725 5.074 4.350 -0.001 0.000 0.282 70 T C -0.865 174.071 174.700 0.393 0.000 0.990 70 T CA -0.064 62.258 62.100 0.369 0.000 0.960 70 T CB 0.308 69.332 68.868 0.261 0.000 0.948 70 T HN 1.132 nan 8.240 nan 0.000 0.438 71 F N 0.562 120.593 119.950 0.135 0.000 2.601 71 F HA 0.767 5.292 4.527 -0.003 0.000 0.309 71 F C -0.793 175.112 175.800 0.175 0.000 1.089 71 F CA -1.289 56.790 58.000 0.133 0.000 0.940 71 F CB 1.510 40.575 39.000 0.109 0.000 1.273 71 F HN 0.323 nan 8.300 nan 0.000 0.450 72 Q N 2.199 122.141 119.800 0.238 0.000 2.351 72 Q HA 0.599 4.939 4.340 -0.001 0.000 0.273 72 Q C -2.014 174.189 176.000 0.340 0.000 1.077 72 Q CA -1.018 54.892 55.803 0.179 0.000 0.843 72 Q CB 3.292 32.117 28.738 0.146 0.000 1.367 72 Q HN 0.708 nan 8.270 nan 0.000 0.449 73 F N 0.582 120.607 119.950 0.125 0.000 2.617 73 F HA 0.374 4.901 4.527 -0.001 0.000 0.325 73 F C -1.230 174.668 175.800 0.164 0.000 1.179 73 F CA -0.467 57.618 58.000 0.142 0.000 0.965 73 F CB 1.749 40.818 39.000 0.114 0.000 1.232 73 F HN 0.352 nan 8.300 nan 0.000 0.461 74 T N 5.904 120.312 114.554 -0.243 0.000 2.767 74 T HA 0.531 4.881 4.350 -0.001 0.000 0.288 74 T C -0.699 173.681 174.700 -0.533 0.000 0.963 74 T CA -0.447 61.493 62.100 -0.267 0.000 1.019 74 T CB 1.361 70.169 68.868 -0.099 0.000 0.923 74 T HN 0.332 nan 8.240 nan 0.000 0.468 75 V N 4.613 124.337 119.914 -0.317 0.000 2.328 75 V HA 0.285 4.404 4.120 -0.001 0.000 0.278 75 V C 0.432 176.542 176.094 0.028 0.000 1.021 75 V CA -0.728 61.463 62.300 -0.182 0.000 0.838 75 V CB 0.956 32.845 31.823 0.109 0.000 0.999 75 V HN 0.847 nan 8.190 nan 0.000 0.447 76 E N 3.385 123.593 120.200 0.013 0.000 2.314 76 E HA 0.525 4.874 4.350 -0.001 0.000 0.262 76 E C 0.165 176.830 176.600 0.110 0.000 1.093 76 E CA -0.759 55.675 56.400 0.056 0.000 0.908 76 E CB 0.597 30.314 29.700 0.028 0.000 1.091 76 E HN 0.449 nan 8.360 nan 0.000 0.425 77 R N 0.471 121.036 120.500 0.109 0.000 3.502 77 R HA -0.263 4.077 4.340 -0.001 0.000 0.266 77 R C 0.677 177.076 176.300 0.166 0.000 1.077 77 R CA 0.123 56.292 56.100 0.116 0.000 0.718 77 R CB -1.755 28.592 30.300 0.080 0.000 1.120 77 R HN 0.568 nan 8.270 nan 0.000 0.457 78 F N 1.182 121.168 119.950 0.059 0.000 2.087 78 F HA -0.330 4.196 4.527 -0.002 0.000 0.299 78 F C 2.495 178.422 175.800 0.212 0.000 1.100 78 F CA 2.334 60.387 58.000 0.088 0.000 1.226 78 F CB -0.303 38.688 39.000 -0.015 0.000 0.983 78 F HN 0.296 nan 8.300 nan 0.000 0.479 79 S N -0.063 115.795 115.700 0.262 0.000 2.419 79 S HA -0.201 4.269 4.470 -0.001 0.000 0.235 79 S C 1.965 176.700 174.600 0.224 0.000 1.019 79 S CA 1.028 59.406 58.200 0.297 0.000 0.982 79 S CB -0.534 62.811 63.200 0.242 0.000 0.789 79 S HN 0.383 nan 8.310 nan 0.000 0.490 80 R N 0.367 120.945 120.500 0.130 0.000 2.276 80 R HA 0.347 4.687 4.340 -0.001 0.000 0.196 80 R C 0.360 176.683 176.300 0.038 0.000 0.961 80 R CA -0.248 55.898 56.100 0.076 0.000 1.024 80 R CB -1.160 29.178 30.300 0.063 0.000 0.940 80 R HN 0.447 nan 8.270 nan 0.000 0.480 81 L N 1.808 123.045 121.223 0.023 0.000 2.700 81 L HA -0.094 4.245 4.340 -0.001 0.000 0.276 81 L C 0.972 177.815 176.870 -0.045 0.000 1.200 81 L CA 0.834 55.667 54.840 -0.012 0.000 0.951 81 L CB 0.584 42.597 42.059 -0.077 0.000 1.226 81 L HN -0.071 nan 8.230 nan 0.000 0.489 82 S N 3.272 118.949 115.700 -0.038 0.000 2.701 82 S HA 0.260 4.730 4.470 -0.001 0.000 0.242 82 S C -0.004 174.559 174.600 -0.062 0.000 1.025 82 S CA 0.149 58.313 58.200 -0.061 0.000 1.016 82 S CB -0.069 63.112 63.200 -0.032 0.000 0.977 82 S HN 0.866 nan 8.310 nan 0.000 0.546 83 E N -0.455 119.720 120.200 -0.042 0.000 2.460 83 E HA 0.544 4.893 4.350 -0.001 0.000 0.277 83 E C -1.025 175.567 176.600 -0.014 0.000 1.010 83 E CA -0.990 55.386 56.400 -0.040 0.000 0.838 83 E CB 0.740 30.427 29.700 -0.022 0.000 1.448 83 E HN -0.040 nan 8.360 nan 0.000 0.462 84 S N 0.265 115.955 115.700 -0.016 0.000 2.523 84 S HA 0.446 4.915 4.470 -0.001 0.000 0.275 84 S C -0.257 174.364 174.600 0.034 0.000 1.281 84 S CA -0.461 57.744 58.200 0.009 0.000 1.050 84 S CB 0.422 63.609 63.200 -0.021 0.000 0.937 84 S HN 0.658 nan 8.310 nan 0.000 0.492 85 V N 3.910 123.870 119.914 0.075 0.000 2.769 85 V HA 0.727 4.847 4.120 -0.001 0.000 0.312 85 V C -0.790 175.351 176.094 0.079 0.000 1.061 85 V CA -0.966 61.404 62.300 0.118 0.000 0.931 85 V CB 1.477 33.440 31.823 0.233 0.000 1.010 85 V HN 0.808 nan 8.190 nan 0.000 0.433 86 L N 3.240 124.451 121.223 -0.021 0.000 2.346 86 L HA 0.695 5.035 4.340 -0.001 0.000 0.274 86 L C 0.642 177.174 176.870 -0.565 0.000 1.007 86 L CA -0.394 54.322 54.840 -0.206 0.000 0.818 86 L CB 2.505 44.487 42.059 -0.127 0.000 1.284 86 L HN 1.097 nan 8.230 nan 0.000 0.424 87 S N 3.006 118.147 115.700 -0.931 0.000 2.645 87 S HA 0.565 5.035 4.470 -0.001 0.000 0.266 87 S C -2.465 171.891 174.600 -0.406 0.000 1.258 87 S CA -1.122 56.351 58.200 -1.212 0.000 0.990 87 S CB 1.034 63.667 63.200 -0.945 0.000 0.967 87 S HN 0.376 nan 8.310 nan 0.000 0.556 88 P HA 0.337 nan 4.420 nan 0.000 0.274 88 P C -2.656 174.569 177.300 -0.125 0.000 1.256 88 P CA -1.571 61.470 63.100 -0.098 0.000 0.795 88 P CB -0.704 30.991 31.700 -0.007 0.000 1.038 89 P HA 0.066 nan 4.420 nan 0.000 0.275 89 P C -0.679 176.439 177.300 -0.303 0.000 1.228 89 P CA -0.034 62.898 63.100 -0.279 0.000 0.786 89 P CB 0.635 32.122 31.700 -0.355 0.000 0.927 90 C N 5.002 123.986 119.300 -0.527 0.000 2.346 90 C HA 0.566 5.026 4.460 -0.001 0.000 0.326 90 C C -0.576 174.198 174.990 -0.359 0.000 1.224 90 C CA -0.773 57.937 59.018 -0.513 0.000 1.408 90 C CB -1.376 25.609 27.740 -1.258 0.000 2.089 90 C HN 0.394 nan 8.230 nan 0.000 0.456 91 F N 4.916 124.763 119.950 -0.171 0.000 2.427 91 F HA 0.583 5.112 4.527 0.003 0.000 0.352 91 F C 0.451 176.206 175.800 -0.074 0.000 1.100 91 F CA 0.029 57.970 58.000 -0.099 0.000 1.191 91 F CB 1.342 40.243 39.000 -0.165 0.000 1.128 91 F HN 0.325 nan 8.300 nan 0.000 0.533 92 V N 4.458 124.464 119.914 0.153 0.000 2.668 92 V HA 0.421 4.541 4.120 -0.001 0.000 0.304 92 V C -0.215 175.962 176.094 0.138 0.000 1.071 92 V CA -1.338 60.992 62.300 0.050 0.000 0.894 92 V CB 1.774 33.449 31.823 -0.247 0.000 1.008 92 V HN 0.660 nan 8.190 nan 0.000 0.425 93 R N 3.350 123.896 120.500 0.077 0.000 3.416 93 R HA -0.210 4.130 4.340 -0.001 0.000 0.263 93 R C 0.777 176.900 176.300 -0.295 0.000 1.053 93 R CA 0.933 57.092 56.100 0.097 0.000 0.705 93 R CB -2.049 28.390 30.300 0.232 0.000 1.124 93 R HN 1.127 nan 8.270 nan 0.000 0.444 94 N N -1.314 117.064 118.700 -0.537 0.000 2.753 94 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 94 N C -0.782 174.621 175.510 -0.178 0.000 1.097 94 N CA 1.624 54.285 53.050 -0.649 0.000 0.786 94 N CB -0.388 37.134 38.487 -1.608 0.000 1.137 94 N HN 0.526 nan 8.380 nan 0.000 0.566 95 L N 0.084 121.240 121.223 -0.112 0.000 2.342 95 L HA 0.613 4.953 4.340 -0.001 0.000 0.271 95 L C -2.138 174.348 176.870 -0.641 0.000 1.008 95 L CA -1.909 52.726 54.840 -0.341 0.000 0.818 95 L CB 2.022 43.806 42.059 -0.460 0.000 1.296 95 L HN -0.107 nan 8.230 nan 0.000 0.427 96 P HA 0.104 nan 4.420 nan 0.000 0.287 96 P C -1.591 175.213 177.300 -0.827 0.000 1.307 96 P CA -0.292 62.099 63.100 -1.181 0.000 0.777 96 P CB 0.270 31.357 31.700 -1.022 0.000 0.883 97 W N 4.192 125.126 121.300 -0.610 0.000 2.520 97 W HA 0.498 5.158 4.660 -0.001 0.000 0.323 97 W C 0.493 176.841 176.519 -0.284 0.000 1.062 97 W CA -0.253 56.870 57.345 -0.370 0.000 1.215 97 W CB 1.837 31.123 29.460 -0.290 0.000 1.340 97 W HN 0.167 nan 8.180 nan 0.000 0.516 98 K N 2.689 123.182 120.400 0.154 0.000 2.477 98 K HA 0.593 4.913 4.320 -0.001 0.000 0.255 98 K C -1.103 175.681 176.600 0.308 0.000 0.952 98 K CA -1.080 55.310 56.287 0.172 0.000 0.826 98 K CB 2.607 35.086 32.500 -0.035 0.000 1.331 98 K HN 0.316 nan 8.250 nan 0.000 0.437 99 I N 2.396 123.118 120.570 0.253 0.000 2.353 99 I HA 0.310 4.479 4.170 -0.001 0.000 0.293 99 I C -0.301 175.866 176.117 0.083 0.000 0.992 99 I CA -0.458 60.976 61.300 0.225 0.000 1.268 99 I CB 1.205 39.328 38.000 0.206 0.000 1.387 99 I HN 0.420 nan 8.210 nan 0.000 0.478 100 M N 7.422 127.145 119.600 0.205 0.000 2.243 100 M HA 0.582 5.062 4.480 -0.001 0.000 0.324 100 M C -1.843 174.567 176.300 0.184 0.000 1.031 100 M CA -0.553 54.841 55.300 0.157 0.000 0.949 100 M CB 1.618 34.328 32.600 0.184 0.000 1.615 100 M HN 0.301 nan 8.290 nan 0.000 0.430 101 V N 6.833 126.784 119.914 0.061 0.000 2.709 101 V HA 0.751 4.871 4.120 -0.001 0.000 0.308 101 V C -0.402 175.751 176.094 0.099 0.000 1.062 101 V CA -0.687 61.597 62.300 -0.027 0.000 0.901 101 V CB 2.042 33.593 31.823 -0.453 0.000 1.003 101 V HN 0.967 nan 8.190 nan 0.000 0.425 102 M N 4.888 124.597 119.600 0.182 0.000 2.694 102 M HA 0.629 5.109 4.480 -0.001 0.000 0.276 102 M C -3.434 172.989 176.300 0.206 0.000 1.167 102 M CA -1.637 53.752 55.300 0.148 0.000 0.849 102 M CB 2.228 34.868 32.600 0.067 0.000 1.705 102 M HN 0.353 nan 8.290 nan 0.000 0.504 103 P HA 0.426 nan 4.420 nan 0.000 0.278 103 P C -1.146 176.089 177.300 -0.108 0.000 1.238 103 P CA -0.148 62.956 63.100 0.008 0.000 0.794 103 P CB 0.823 32.309 31.700 -0.356 0.000 0.955 104 R N 2.131 122.640 120.500 0.014 0.000 2.621 104 R HA 0.530 4.870 4.340 -0.001 0.000 0.292 104 R C -0.169 176.223 176.300 0.153 0.000 0.969 104 R CA -0.639 55.444 56.100 -0.028 0.000 0.887 104 R CB 0.982 31.361 30.300 0.132 0.000 1.180 104 R HN 0.370 nan 8.270 nan 0.000 0.450 114 S N 0.796 116.695 115.700 0.330 0.000 2.667 114 S HA 0.664 5.134 4.470 -0.001 0.000 0.292 114 S C -0.737 174.176 174.600 0.520 0.000 1.126 114 S CA -0.807 57.623 58.200 0.383 0.000 0.881 114 S CB 1.823 65.179 63.200 0.259 0.000 1.132 114 S HN 0.205 nan 8.310 nan 0.000 0.492 115 V N 1.470 121.696 119.914 0.519 0.000 2.406 115 V HA 0.640 4.760 4.120 -0.001 0.000 0.272 115 V C 1.001 177.384 176.094 0.482 0.000 1.043 115 V CA -0.166 62.482 62.300 0.580 0.000 0.915 115 V CB 0.703 32.845 31.823 0.532 0.000 0.988 115 V HN 1.091 nan 8.190 nan 0.000 0.466 116 G N 4.159 113.222 108.800 0.438 0.000 2.353 116 G HA2 0.538 4.498 3.960 -0.001 0.000 0.284 116 G HA3 0.538 4.498 3.960 -0.001 0.000 0.284 116 G C -1.110 174.028 174.900 0.396 0.000 1.172 116 G CA -0.104 45.248 45.100 0.419 0.000 0.854 116 G HN 0.454 nan 8.290 nan 0.000 0.485 117 F N 3.565 123.474 119.950 -0.069 0.000 2.612 117 F HA 0.692 5.218 4.527 -0.001 0.000 0.332 117 F C -1.855 173.743 175.800 -0.336 0.000 1.167 117 F CA -2.514 55.406 58.000 -0.132 0.000 0.970 117 F CB 1.060 39.862 39.000 -0.328 0.000 1.234 117 F HN 0.323 nan 8.300 nan 0.000 0.453 118 F N 5.360 125.529 119.950 0.365 0.000 2.593 118 F HA 0.624 5.149 4.527 -0.003 0.000 0.320 118 F C -1.017 174.920 175.800 0.227 0.000 1.060 118 F CA -1.267 56.837 58.000 0.172 0.000 0.940 118 F CB 1.802 40.876 39.000 0.123 0.000 1.268 118 F HN 0.246 nan 8.300 nan 0.000 0.475 119 L N 2.348 123.840 121.223 0.449 0.000 2.296 119 L HA 0.504 4.843 4.340 -0.001 0.000 0.286 119 L C -0.710 176.500 176.870 0.566 0.000 1.023 119 L CA -0.260 54.863 54.840 0.472 0.000 0.812 119 L CB 1.360 43.705 42.059 0.475 0.000 1.223 119 L HN 0.709 nan 8.230 nan 0.000 0.421 120 Q N 4.465 124.497 119.800 0.387 0.000 2.309 120 Q HA 0.562 4.901 4.340 -0.001 0.000 0.264 120 Q C -1.753 174.209 176.000 -0.064 0.000 1.008 120 Q CA -0.666 55.282 55.803 0.242 0.000 0.853 120 Q CB 1.959 30.767 28.738 0.116 0.000 1.314 120 Q HN 0.844 nan 8.270 nan 0.000 0.448 121 C N 4.488 123.642 119.300 -0.242 0.000 2.431 121 C HA 0.421 4.880 4.460 -0.001 0.000 0.321 121 C C 0.209 174.788 174.990 -0.685 0.000 1.202 121 C CA -0.179 58.316 59.018 -0.871 0.000 1.398 121 C CB -0.107 26.642 27.740 -1.651 0.000 2.047 121 C HN 1.190 nan 8.230 nan 0.000 0.465 122 N N 2.630 120.811 118.700 -0.865 0.000 2.710 122 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 122 N C 1.061 176.252 175.510 -0.532 0.000 1.059 122 N CA 0.562 53.077 53.050 -0.892 0.000 0.720 122 N CB -0.200 37.269 38.487 -1.696 0.000 0.983 122 N HN 0.970 nan 8.380 nan 0.000 0.544 123 A N -0.080 122.566 122.820 -0.291 0.000 2.067 123 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 123 A C 1.571 179.096 177.584 -0.098 0.000 1.158 123 A CA 1.159 53.130 52.037 -0.109 0.000 0.661 123 A CB 0.019 18.974 19.000 -0.074 0.000 0.801 123 A HN 0.626 nan 8.150 nan 0.000 0.452 124 E N 0.023 120.129 120.200 -0.157 0.000 2.444 124 E HA 0.110 4.460 4.350 -0.001 0.000 0.191 124 E C 0.094 176.629 176.600 -0.109 0.000 1.041 124 E CA -0.263 56.071 56.400 -0.111 0.000 0.883 124 E CB 0.281 29.915 29.700 -0.110 0.000 1.024 124 E HN 0.390 nan 8.360 nan 0.000 0.470 125 S N 1.673 117.285 115.700 -0.147 0.000 2.565 125 S HA -0.001 4.469 4.470 -0.001 0.000 0.276 125 S C 0.595 175.190 174.600 -0.008 0.000 1.326 125 S CA -0.554 57.571 58.200 -0.124 0.000 1.045 125 S CB 0.682 63.721 63.200 -0.268 0.000 0.918 125 S HN 0.206 nan 8.310 nan 0.000 0.505 126 D N 2.032 122.431 120.400 -0.001 0.000 2.340 126 D HA 0.131 4.770 4.640 -0.001 0.000 0.217 126 D C 0.459 176.782 176.300 0.038 0.000 1.081 126 D CA -0.153 53.859 54.000 0.019 0.000 0.842 126 D CB -0.096 40.705 40.800 0.002 0.000 0.934 126 D HN 0.275 nan 8.370 nan 0.000 0.511 127 S N -0.378 115.370 115.700 0.081 0.000 2.593 127 S HA 0.465 4.935 4.470 -0.001 0.000 0.297 127 S C 0.811 175.508 174.600 0.162 0.000 1.112 127 S CA -0.292 57.969 58.200 0.101 0.000 1.043 127 S CB 1.612 64.885 63.200 0.122 0.000 1.054 127 S HN 0.140 nan 8.310 nan 0.000 0.516 128 T N -0.089 114.455 114.554 -0.017 0.000 3.092 128 T HA 0.269 4.619 4.350 -0.001 0.000 0.258 128 T C 0.238 174.872 174.700 -0.110 0.000 1.031 128 T CA -0.332 61.611 62.100 -0.261 0.000 0.925 128 T CB -0.169 68.301 68.868 -0.663 0.000 1.036 128 T HN 0.358 nan 8.240 nan 0.000 0.544 129 S N 3.365 119.103 115.700 0.064 0.000 3.208 129 S HA 0.418 4.887 4.470 -0.001 0.000 0.195 129 S C -0.639 174.088 174.600 0.212 0.000 1.394 129 S CA -1.183 57.066 58.200 0.081 0.000 1.127 129 S CB -0.621 62.623 63.200 0.074 0.000 1.282 129 S HN 0.734 nan 8.310 nan 0.000 0.513 130 W N 0.228 121.573 121.300 0.076 0.000 3.074 130 W HA 0.724 5.385 4.660 0.001 0.000 0.332 130 W C -1.171 175.420 176.519 0.120 0.000 1.253 130 W CA -1.032 56.359 57.345 0.078 0.000 1.180 130 W CB 0.652 30.139 29.460 0.045 0.000 1.445 130 W HN 0.282 nan 8.180 nan 0.000 0.573 131 S N -0.088 115.803 115.700 0.318 0.000 2.587 131 S HA 0.787 5.257 4.470 -0.001 0.000 0.269 131 S C -1.079 173.755 174.600 0.389 0.000 1.154 131 S CA -0.280 57.991 58.200 0.118 0.000 0.824 131 S CB 1.188 64.362 63.200 -0.044 0.000 1.118 131 S HN 1.690 nan 8.310 nan 0.000 0.462 132 C N 1.692 121.221 119.300 0.380 0.000 2.705 132 C HA 0.754 5.213 4.460 -0.001 0.000 0.369 132 C C -0.428 174.835 174.990 0.455 0.000 1.069 132 C CA -0.611 58.672 59.018 0.442 0.000 1.260 132 C CB 0.018 28.070 27.740 0.520 0.000 1.764 132 C HN 1.138 nan 8.230 nan 0.000 0.469 133 H N 3.364 122.565 119.070 0.218 0.000 2.911 133 H HA 0.632 5.188 4.556 0.001 0.000 0.273 133 H C 0.145 175.578 175.328 0.174 0.000 1.157 133 H CA 0.436 56.571 56.048 0.144 0.000 1.402 133 H CB 0.839 30.638 29.762 0.062 0.000 1.463 133 H HN 1.024 nan 8.280 nan 0.000 0.475 134 A N 4.620 127.710 122.820 0.450 0.000 2.380 134 A HA 0.428 4.748 4.320 -0.001 0.000 0.315 134 A C -1.006 176.683 177.584 0.175 0.000 1.101 134 A CA -0.863 51.301 52.037 0.211 0.000 0.771 134 A CB 1.951 21.067 19.000 0.195 0.000 1.287 134 A HN 0.737 nan 8.150 nan 0.000 0.436 135 Q N -0.363 119.431 119.800 -0.010 0.000 2.340 135 Q HA 0.751 5.091 4.340 -0.001 0.000 0.268 135 Q C -0.590 175.365 176.000 -0.075 0.000 1.031 135 Q CA 0.108 55.917 55.803 0.010 0.000 0.804 135 Q CB 2.158 30.880 28.738 -0.027 0.000 1.286 135 Q HN 1.237 nan 8.270 nan 0.000 0.448 136 A N 1.403 124.235 122.820 0.019 0.000 2.594 136 A HA 0.857 5.177 4.320 -0.001 0.000 0.291 136 A C -1.507 176.130 177.584 0.089 0.000 1.105 136 A CA -0.598 51.424 52.037 -0.025 0.000 0.694 136 A CB 1.547 20.535 19.000 -0.020 0.000 1.291 136 A HN 0.422 nan 8.150 nan 0.000 0.410 137 V N 1.284 121.266 119.914 0.113 0.000 2.407 137 V HA 0.437 4.557 4.120 -0.001 0.000 0.291 137 V C -1.155 174.987 176.094 0.080 0.000 1.018 137 V CA -0.343 62.038 62.300 0.136 0.000 0.842 137 V CB 1.144 33.083 31.823 0.193 0.000 0.996 137 V HN 0.669 nan 8.190 nan 0.000 0.426 138 L N 5.494 126.730 121.223 0.022 0.000 2.275 138 L HA 0.606 4.946 4.340 -0.001 0.000 0.288 138 L C -0.040 176.897 176.870 0.112 0.000 1.046 138 L CA 0.305 55.031 54.840 -0.190 0.000 0.805 138 L CB 1.187 42.794 42.059 -0.754 0.000 1.193 138 L HN 0.604 nan 8.230 nan 0.000 0.426 139 K N 3.945 124.531 120.400 0.309 0.000 2.464 139 K HA 0.614 4.934 4.320 -0.001 0.000 0.253 139 K C -1.445 175.331 176.600 0.293 0.000 0.933 139 K CA -0.583 55.907 56.287 0.339 0.000 0.801 139 K CB 1.754 34.358 32.500 0.174 0.000 1.271 139 K HN 0.484 nan 8.250 nan 0.000 0.430 140 I N 5.471 126.175 120.570 0.224 0.000 2.330 140 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 140 I C 0.194 176.339 176.117 0.047 0.000 1.001 140 I CA -0.857 60.368 61.300 -0.124 0.000 1.193 140 I CB 1.273 39.100 38.000 -0.289 0.000 1.345 140 I HN 0.515 nan 8.210 nan 0.000 0.461 141 I N 6.095 126.654 120.570 -0.018 0.000 2.575 141 I HA 0.057 4.227 4.170 -0.001 0.000 0.285 141 I C 0.449 176.605 176.117 0.065 0.000 1.085 141 I CA -0.013 61.317 61.300 0.049 0.000 1.403 141 I CB 0.612 38.619 38.000 0.012 0.000 1.409 141 I HN 0.587 nan 8.210 nan 0.000 0.557 142 N N 5.890 124.559 118.700 -0.052 0.000 2.558 142 N HA 0.075 4.815 4.740 -0.001 0.000 0.242 142 N C 0.551 175.846 175.510 -0.358 0.000 0.979 142 N CA -0.404 52.399 53.050 -0.411 0.000 0.931 142 N CB 0.857 39.013 38.487 -0.551 0.000 1.122 142 N HN 0.478 nan 8.380 nan 0.000 0.508 143 Y N 3.375 123.599 120.300 -0.127 0.000 2.151 143 Y HA -0.140 4.409 4.550 -0.001 0.000 0.284 143 Y C 1.987 177.828 175.900 -0.099 0.000 1.166 143 Y CA 1.016 59.058 58.100 -0.096 0.000 1.163 143 Y CB -0.500 37.907 38.460 -0.088 0.000 0.974 143 Y HN 0.342 nan 8.280 nan 0.000 0.511 144 R N 0.066 120.445 120.500 -0.202 0.000 2.070 144 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 144 R C 0.152 176.388 176.300 -0.107 0.000 1.138 144 R CA 1.698 57.751 56.100 -0.079 0.000 0.936 144 R CB -0.230 29.954 30.300 -0.192 0.000 0.839 144 R HN 0.339 nan 8.270 nan 0.000 0.429 145 D N -0.290 119.997 120.400 -0.188 0.000 2.476 145 D HA -0.003 4.637 4.640 -0.001 0.000 0.251 145 D C -0.482 175.744 176.300 -0.125 0.000 1.291 145 D CA -0.204 53.718 54.000 -0.129 0.000 0.939 145 D CB 1.403 42.127 40.800 -0.127 0.000 1.221 145 D HN -0.100 nan 8.370 nan 0.000 0.567 146 D N 2.507 122.862 120.400 -0.074 0.000 2.158 146 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 146 D C 1.309 177.588 176.300 -0.034 0.000 0.995 146 D CA 1.229 55.201 54.000 -0.047 0.000 0.846 146 D CB 0.531 41.315 40.800 -0.026 0.000 0.941 146 D HN 0.454 nan 8.370 nan 0.000 0.456 147 E N -0.084 120.093 120.200 -0.039 0.000 2.267 147 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 147 E C 1.656 178.247 176.600 -0.015 0.000 0.998 147 E CA 0.670 57.054 56.400 -0.026 0.000 0.830 147 E CB -0.039 29.643 29.700 -0.030 0.000 0.751 147 E HN 0.261 nan 8.360 nan 0.000 0.491 148 K N 0.768 121.143 120.400 -0.042 0.000 2.374 148 K HA 0.156 4.476 4.320 -0.001 0.000 0.196 148 K C 0.340 176.985 176.600 0.075 0.000 1.023 148 K CA -0.039 56.230 56.287 -0.030 0.000 1.103 148 K CB 0.364 32.771 32.500 -0.156 0.000 0.848 148 K HN -0.095 nan 8.250 nan 0.000 0.528 149 S N 0.994 116.748 115.700 0.090 0.000 2.568 149 S HA 0.076 4.546 4.470 -0.001 0.000 0.282 149 S C -0.225 174.559 174.600 0.308 0.000 1.338 149 S CA -0.274 58.071 58.200 0.242 0.000 1.045 149 S CB 0.236 63.509 63.200 0.122 0.000 0.873 149 S HN 0.157 nan 8.310 nan 0.000 0.516 150 F N 2.566 122.637 119.950 0.202 0.000 2.410 150 F HA 0.491 5.016 4.527 -0.003 0.000 0.349 150 F C 0.150 176.010 175.800 0.100 0.000 1.117 150 F CA -0.315 57.711 58.000 0.044 0.000 1.104 150 F CB 0.699 39.605 39.000 -0.156 0.000 1.122 150 F HN 0.430 nan 8.300 nan 0.000 0.483 151 S N 5.674 121.000 115.700 -0.623 0.000 2.568 151 S HA 0.789 5.258 4.470 -0.001 0.000 0.293 151 S C -1.008 173.209 174.600 -0.639 0.000 1.089 151 S CA -0.896 57.085 58.200 -0.364 0.000 0.945 151 S CB 2.204 65.318 63.200 -0.144 0.000 1.077 151 S HN 0.636 nan 8.310 nan 0.000 0.485 152 R N 0.708 121.041 120.500 -0.278 0.000 2.584 152 R HA 0.458 4.797 4.340 -0.001 0.000 0.276 152 R C -1.014 175.321 176.300 0.057 0.000 1.046 152 R CA -0.769 55.171 56.100 -0.268 0.000 0.906 152 R CB 2.118 32.024 30.300 -0.656 0.000 1.215 152 R HN 0.504 nan 8.270 nan 0.000 0.449 153 R N 2.283 122.853 120.500 0.117 0.000 2.573 153 R HA 0.609 4.949 4.340 -0.001 0.000 0.272 153 R C 0.055 176.542 176.300 0.310 0.000 1.009 153 R CA -0.635 55.578 56.100 0.188 0.000 1.059 153 R CB 1.055 31.434 30.300 0.132 0.000 1.112 153 R HN 0.559 nan 8.270 nan 0.000 0.517 154 I N -2.479 118.252 120.570 0.268 0.000 2.969 154 I HA 0.633 4.803 4.170 -0.001 0.000 0.307 154 I C -0.928 175.333 176.117 0.240 0.000 1.149 154 I CA -0.853 60.624 61.300 0.295 0.000 1.008 154 I CB 2.716 40.927 38.000 0.351 0.000 1.232 154 I HN 0.608 nan 8.210 nan 0.000 0.435 155 S N 1.928 117.758 115.700 0.217 0.000 2.614 155 S HA 0.615 5.085 4.470 -0.001 0.000 0.275 155 S C -1.093 173.545 174.600 0.062 0.000 1.161 155 S CA -0.541 57.761 58.200 0.170 0.000 0.969 155 S CB 0.994 64.283 63.200 0.148 0.000 1.059 155 S HN 1.061 nan 8.310 nan 0.000 0.482 156 H N 1.715 120.732 119.070 -0.087 0.000 3.094 156 H HA 0.395 4.947 4.556 -0.007 0.000 0.346 156 H C -2.167 173.068 175.328 -0.155 0.000 1.238 156 H CA -0.778 54.992 56.048 -0.464 0.000 1.209 156 H CB 1.516 30.551 29.762 -1.211 0.000 1.911 156 H HN 0.621 nan 8.280 nan 0.000 0.540 157 L N 4.900 125.624 121.223 -0.832 0.000 2.270 157 L HA 0.325 4.665 4.340 -0.001 0.000 0.286 157 L C -1.284 175.124 176.870 -0.771 0.000 1.059 157 L CA -0.074 54.450 54.840 -0.528 0.000 0.839 157 L CB -0.669 41.090 42.059 -0.501 0.000 1.221 157 L HN 0.318 nan 8.230 nan 0.000 0.431 158 F N 6.392 126.137 119.950 -0.342 0.000 2.484 158 F HA 0.462 5.001 4.527 0.019 0.000 0.360 158 F C 0.365 176.075 175.800 -0.148 0.000 1.101 158 F CA 0.358 58.309 58.000 -0.082 0.000 1.251 158 F CB 0.392 39.538 39.000 0.244 0.000 1.132 158 F HN 0.506 nan 8.300 nan 0.000 0.570 159 F N 0.226 119.888 119.950 -0.479 0.000 2.831 159 F HA 0.273 4.800 4.527 -0.001 0.000 0.318 159 F C 1.045 176.433 175.800 -0.686 0.000 1.174 159 F CA -1.103 56.249 58.000 -1.079 0.000 0.918 159 F CB 0.643 39.236 39.000 -0.678 0.000 1.364 159 F HN 0.488 nan 8.300 nan 0.000 0.475 160 H N 0.614 119.179 119.070 -0.841 0.000 2.426 160 H HA -0.070 4.499 4.556 0.022 0.000 0.298 160 H C 0.682 175.737 175.328 -0.456 0.000 1.107 160 H CA 2.317 58.167 56.048 -0.331 0.000 1.298 160 H CB -0.310 29.383 29.762 -0.115 0.000 1.377 160 H HN 0.722 nan 8.280 nan 0.000 0.519 161 K N 0.449 119.854 120.400 -1.658 0.000 2.228 161 K HA 0.034 4.353 4.320 -0.001 0.000 0.202 161 K C 0.234 176.383 176.600 -0.752 0.000 1.051 161 K CA 0.752 56.351 56.287 -1.147 0.000 0.960 161 K CB 0.405 32.246 32.500 -1.098 0.000 0.743 161 K HN 0.457 nan 8.250 nan 0.000 0.458 162 E N 1.189 120.851 120.200 -0.897 0.000 3.132 162 E HA 0.052 4.402 4.350 -0.001 0.000 0.241 162 E C -0.591 175.995 176.600 -0.023 0.000 1.196 162 E CA -0.166 56.082 56.400 -0.254 0.000 0.869 162 E CB 0.502 30.210 29.700 0.014 0.000 1.387 162 E HN 0.326 nan 8.360 nan 0.000 0.393 163 N N 1.189 119.934 118.700 0.076 0.000 2.322 163 N HA -0.033 4.707 4.740 -0.001 0.000 0.194 163 N C -0.365 175.428 175.510 0.472 0.000 1.126 163 N CA -0.096 53.175 53.050 0.368 0.000 0.845 163 N CB 0.178 38.887 38.487 0.370 0.000 0.976 163 N HN 0.206 nan 8.380 nan 0.000 0.475 164 D N -1.236 119.381 120.400 0.361 0.000 2.661 164 D HA 0.306 4.946 4.640 -0.001 0.000 0.228 164 D C -1.688 174.862 176.300 0.416 0.000 1.183 164 D CA -0.706 53.564 54.000 0.450 0.000 0.844 164 D CB 1.159 42.090 40.800 0.218 0.000 1.555 164 D HN 0.158 nan 8.370 nan 0.000 0.453 165 W N 1.779 123.219 121.300 0.235 0.000 3.425 165 W HA 0.520 5.149 4.660 -0.051 0.000 0.318 165 W C -0.985 175.592 176.519 0.098 0.000 1.201 165 W CA -0.286 57.048 57.345 -0.019 0.000 1.212 165 W CB 1.962 31.125 29.460 -0.495 0.000 1.355 165 W HN 0.940 nan 8.180 nan 0.000 0.515 166 G N 2.120 110.690 108.800 -0.384 0.000 2.356 166 G HA2 0.433 4.392 3.960 -0.001 0.000 0.281 166 G HA3 0.433 4.392 3.960 -0.001 0.000 0.281 166 G C -2.456 171.666 174.900 -1.298 0.000 1.246 166 G CA -0.823 43.794 45.100 -0.805 0.000 0.889 166 G HN 0.210 nan 8.290 nan 0.000 0.486 167 F N 1.375 120.813 119.950 -0.855 0.000 2.449 167 F HA 0.471 5.006 4.527 0.014 0.000 0.342 167 F C 1.520 177.052 175.800 -0.446 0.000 1.127 167 F CA -0.113 57.614 58.000 -0.455 0.000 0.975 167 F CB 2.304 41.296 39.000 -0.013 0.000 1.146 167 F HN 0.466 nan 8.300 nan 0.000 0.444 168 S N 0.774 116.482 115.700 0.013 0.000 2.423 168 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 168 S C 0.733 175.479 174.600 0.242 0.000 1.014 168 S CA 0.874 59.222 58.200 0.247 0.000 0.965 168 S CB -0.324 63.036 63.200 0.266 0.000 0.785 168 S HN 0.762 nan 8.310 nan 0.000 0.495 169 N N -0.535 118.304 118.700 0.232 0.000 2.886 169 N HA 0.280 5.019 4.740 -0.001 0.000 0.285 169 N C 0.010 175.647 175.510 0.212 0.000 1.706 169 N CA -0.380 52.797 53.050 0.212 0.000 0.904 169 N CB 0.052 38.625 38.487 0.142 0.000 1.224 169 N HN 0.213 nan 8.380 nan 0.000 0.488 170 F N 1.840 121.879 119.950 0.149 0.000 2.146 170 F HA 0.216 4.740 4.527 -0.004 0.000 0.298 170 F C 0.336 176.162 175.800 0.044 0.000 1.096 170 F CA 1.309 59.371 58.000 0.102 0.000 1.275 170 F CB 0.288 39.449 39.000 0.268 0.000 1.008 170 F HN 0.238 nan 8.300 nan 0.000 0.480 171 M N -1.158 118.516 119.600 0.123 0.000 2.603 171 M HA 0.414 4.894 4.480 -0.001 0.000 0.275 171 M C -0.860 175.451 176.300 0.019 0.000 1.226 171 M CA -0.818 54.407 55.300 -0.124 0.000 0.870 171 M CB 1.999 34.470 32.600 -0.215 0.000 1.716 171 M HN -0.148 nan 8.290 nan 0.000 0.482 172 A N 1.387 124.177 122.820 -0.049 0.000 2.440 172 A HA 0.078 4.397 4.320 -0.001 0.000 0.251 172 A C 0.540 178.210 177.584 0.144 0.000 1.089 172 A CA -0.165 51.914 52.037 0.070 0.000 0.779 172 A CB 0.080 19.091 19.000 0.020 0.000 1.022 172 A HN 1.083 nan 8.150 nan 0.000 0.492 173 W N 2.514 123.869 121.300 0.091 0.000 2.374 173 W HA -0.195 4.463 4.660 -0.003 0.000 0.288 173 W C 1.896 178.487 176.519 0.120 0.000 1.218 173 W CA 2.258 59.691 57.345 0.147 0.000 1.245 173 W CB -0.268 29.282 29.460 0.150 0.000 1.126 173 W HN 0.872 nan 8.180 nan 0.000 0.545 174 S N -0.547 115.317 115.700 0.273 0.000 2.428 174 S HA -0.210 4.260 4.470 -0.001 0.000 0.230 174 S C 1.631 176.269 174.600 0.064 0.000 1.014 174 S CA 1.335 59.638 58.200 0.171 0.000 0.957 174 S CB -0.422 62.865 63.200 0.144 0.000 0.784 174 S HN 0.464 nan 8.310 nan 0.000 0.499 175 E N 0.481 120.690 120.200 0.016 0.000 2.170 175 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 175 E C 1.926 178.507 176.600 -0.032 0.000 0.981 175 E CA 0.751 57.138 56.400 -0.022 0.000 0.830 175 E CB 0.008 29.652 29.700 -0.092 0.000 0.775 175 E HN 0.380 nan 8.360 nan 0.000 0.470 176 V N 0.802 120.632 119.914 -0.140 0.000 2.591 176 V HA -0.121 3.998 4.120 -0.001 0.000 0.249 176 V C 2.176 178.176 176.094 -0.158 0.000 1.053 176 V CA 2.208 64.371 62.300 -0.228 0.000 1.068 176 V CB -0.165 31.415 31.823 -0.405 0.000 0.689 176 V HN 0.564 nan 8.190 nan 0.000 0.462 177 T N -2.822 111.646 114.554 -0.144 0.000 3.081 177 T HA -0.001 4.349 4.350 -0.001 0.000 0.255 177 T C 0.894 175.609 174.700 0.025 0.000 1.113 177 T CA 0.283 62.349 62.100 -0.056 0.000 1.082 177 T CB -0.409 68.446 68.868 -0.022 0.000 0.939 177 T HN 0.473 nan 8.240 nan 0.000 0.506 178 D N 3.944 124.364 120.400 0.033 0.000 2.368 178 D HA 0.063 4.702 4.640 -0.001 0.000 0.268 178 D C -1.023 175.301 176.300 0.039 0.000 1.298 178 D CA -1.827 52.199 54.000 0.043 0.000 0.938 178 D CB 1.543 42.367 40.800 0.039 0.000 1.101 178 D HN 0.156 nan 8.370 nan 0.000 0.509 179 P HA -0.147 nan 4.420 nan 0.000 0.223 179 P C 0.808 178.130 177.300 0.037 0.000 1.144 179 P CA 0.802 63.933 63.100 0.051 0.000 0.783 179 P CB 0.341 32.068 31.700 0.044 0.000 0.771 180 E N -0.483 119.724 120.200 0.011 0.000 2.465 180 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 180 E C 1.514 178.079 176.600 -0.059 0.000 1.053 180 E CA -0.016 56.376 56.400 -0.013 0.000 0.869 180 E CB 0.126 29.822 29.700 -0.008 0.000 0.977 180 E HN -0.111 nan 8.360 nan 0.000 0.483 181 K N -0.769 119.582 120.400 -0.082 0.000 2.348 181 K HA 0.183 4.503 4.320 -0.001 0.000 0.194 181 K C 0.796 177.113 176.600 -0.471 0.000 1.052 181 K CA 0.811 56.990 56.287 -0.179 0.000 1.004 181 K CB 0.856 33.338 32.500 -0.030 0.000 0.873 181 K HN 0.175 nan 8.250 nan 0.000 0.523 182 G N 0.019 108.553 108.800 -0.442 0.000 2.131 182 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.223 182 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.223 182 G C 0.501 174.682 174.900 -1.199 0.000 0.990 182 G CA 0.248 44.790 45.100 -0.929 0.000 0.671 182 G HN 0.313 nan 8.290 nan 0.000 0.521 183 F N -0.486 119.241 119.950 -0.371 0.000 2.704 183 F HA 0.550 5.078 4.527 0.002 0.000 0.304 183 F C 1.094 176.798 175.800 -0.160 0.000 1.094 183 F CA -0.140 57.676 58.000 -0.307 0.000 1.275 183 F CB 0.838 39.658 39.000 -0.300 0.000 1.073 183 F HN 0.238 nan 8.300 nan 0.000 0.586 184 I N 0.083 120.768 120.570 0.192 0.000 2.569 184 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 184 I C -1.720 174.521 176.117 0.205 0.000 1.088 184 I CA -0.516 60.862 61.300 0.130 0.000 1.047 184 I CB 1.588 39.588 38.000 0.001 0.000 1.237 184 I HN -0.235 nan 8.210 nan 0.000 0.421 185 D N 6.446 126.849 120.400 0.004 0.000 2.788 185 D HA 0.184 4.824 4.640 -0.001 0.000 0.247 185 D C -0.558 175.666 176.300 -0.126 0.000 1.236 185 D CA 0.187 54.060 54.000 -0.212 0.000 0.898 185 D CB 1.768 42.192 40.800 -0.626 0.000 1.401 185 D HN 0.685 nan 8.370 nan 0.000 0.549 186 D N 3.177 123.523 120.400 -0.090 0.000 2.837 186 D HA -0.233 4.407 4.640 -0.001 0.000 0.230 186 D C -0.048 176.247 176.300 -0.009 0.000 1.152 186 D CA 1.465 55.435 54.000 -0.049 0.000 0.736 186 D CB -0.927 39.834 40.800 -0.065 0.000 1.084 186 D HN 0.693 nan 8.370 nan 0.000 0.429 187 D N -1.021 119.387 120.400 0.013 0.000 2.800 187 D HA -0.227 4.413 4.640 -0.001 0.000 0.232 187 D C -0.855 175.486 176.300 0.067 0.000 1.137 187 D CA 1.293 55.331 54.000 0.063 0.000 0.718 187 D CB -0.744 40.106 40.800 0.084 0.000 1.084 187 D HN 0.659 nan 8.370 nan 0.000 0.432 188 K N -0.376 120.025 120.400 0.003 0.000 2.376 188 K HA 0.639 4.958 4.320 -0.001 0.000 0.257 188 K C -0.611 175.922 176.600 -0.112 0.000 0.939 188 K CA -0.937 55.334 56.287 -0.027 0.000 0.809 188 K CB 2.674 35.149 32.500 -0.040 0.000 1.121 188 K HN -0.121 nan 8.250 nan 0.000 0.425 189 V N 2.178 121.962 119.914 -0.217 0.000 2.495 189 V HA 0.339 4.459 4.120 -0.001 0.000 0.298 189 V C -0.372 175.525 176.094 -0.327 0.000 1.031 189 V CA -0.709 61.331 62.300 -0.433 0.000 0.871 189 V CB 1.968 33.177 31.823 -1.024 0.000 0.988 189 V HN 0.758 nan 8.190 nan 0.000 0.432 190 T N 5.585 119.937 114.554 -0.336 0.000 2.758 190 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 190 T C -0.671 173.818 174.700 -0.351 0.000 0.981 190 T CA -0.038 61.941 62.100 -0.201 0.000 0.965 190 T CB 0.350 69.174 68.868 -0.073 0.000 0.927 190 T HN 0.282 nan 8.240 nan 0.000 0.448 191 F N 1.974 121.802 119.950 -0.204 0.000 2.422 191 F HA 0.573 5.101 4.527 0.001 0.000 0.333 191 F C 0.736 176.500 175.800 -0.061 0.000 1.095 191 F CA -1.050 56.794 58.000 -0.260 0.000 1.038 191 F CB 1.353 40.011 39.000 -0.570 0.000 1.156 191 F HN 0.453 nan 8.300 nan 0.000 0.483 192 E N 1.543 121.861 120.200 0.196 0.000 2.340 192 E HA 0.717 5.067 4.350 -0.001 0.000 0.273 192 E C -2.037 174.621 176.600 0.096 0.000 0.891 192 E CA -0.675 55.783 56.400 0.096 0.000 0.757 192 E CB 2.628 32.374 29.700 0.077 0.000 1.231 192 E HN 0.451 nan 8.360 nan 0.000 0.439 193 V N 4.142 123.953 119.914 -0.172 0.000 2.638 193 V HA 0.413 4.533 4.120 -0.001 0.000 0.306 193 V C -1.177 174.901 176.094 -0.026 0.000 1.052 193 V CA -0.800 61.401 62.300 -0.165 0.000 0.885 193 V CB 1.648 33.236 31.823 -0.392 0.000 0.999 193 V HN 0.615 nan 8.190 nan 0.000 0.424 194 F N 6.259 126.172 119.950 -0.061 0.000 2.402 194 F HA 0.806 5.334 4.527 0.001 0.000 0.355 194 F C -0.713 175.057 175.800 -0.049 0.000 1.123 194 F CA -0.915 57.072 58.000 -0.021 0.000 1.021 194 F CB 1.596 40.591 39.000 -0.010 0.000 1.160 194 F HN 0.321 nan 8.300 nan 0.000 0.451 195 V N 6.852 126.385 119.914 -0.633 0.000 2.656 195 V HA 0.550 4.669 4.120 -0.001 0.000 0.307 195 V C -1.385 174.197 176.094 -0.854 0.000 1.051 195 V CA -0.288 61.576 62.300 -0.727 0.000 0.893 195 V CB 2.112 33.509 31.823 -0.710 0.000 0.999 195 V HN 0.836 nan 8.190 nan 0.000 0.426 196 Q N 4.686 124.065 119.800 -0.700 0.000 2.325 196 Q HA 0.789 5.129 4.340 -0.001 0.000 0.270 196 Q C -0.733 175.064 176.000 -0.339 0.000 1.020 196 Q CA -0.484 55.032 55.803 -0.478 0.000 0.785 196 Q CB 2.214 30.727 28.738 -0.375 0.000 1.259 196 Q HN 0.977 nan 8.270 nan 0.000 0.452 197 A N 2.498 125.172 122.820 -0.243 0.000 2.331 197 A HA 0.493 4.813 4.320 -0.001 0.000 0.320 197 A C -0.470 177.110 177.584 -0.007 0.000 1.138 197 A CA -0.538 51.446 52.037 -0.089 0.000 0.790 197 A CB 0.592 19.601 19.000 0.014 0.000 1.206 197 A HN 0.874 nan 8.150 nan 0.000 0.470 198 D N 1.480 121.890 120.400 0.016 0.000 2.708 198 D HA -0.153 4.487 4.640 -0.001 0.000 0.236 198 D C 0.688 176.981 176.300 -0.011 0.000 1.146 198 D CA 0.886 54.910 54.000 0.039 0.000 0.662 198 D CB -1.193 39.686 40.800 0.131 0.000 1.059 198 D HN 0.604 nan 8.370 nan 0.000 0.428 199 L N 0.226 121.391 121.223 -0.096 0.000 2.551 199 L HA -0.126 4.214 4.340 -0.001 0.000 0.228 199 L C 2.033 178.881 176.870 -0.037 0.000 1.153 199 L CA 0.973 55.776 54.840 -0.061 0.000 0.851 199 L CB -0.196 41.813 42.059 -0.083 0.000 0.959 199 L HN 0.069 nan 8.230 nan 0.000 0.451 200 D N 0.046 120.426 120.400 -0.033 0.000 2.347 200 D HA 0.017 4.656 4.640 -0.001 0.000 0.213 200 D C 0.832 177.157 176.300 0.042 0.000 0.985 200 D CA 0.247 54.263 54.000 0.026 0.000 0.879 200 D CB 0.130 40.989 40.800 0.099 0.000 0.919 200 D HN 0.164 nan 8.370 nan 0.000 0.526 201 A N -0.355 122.491 122.820 0.043 0.000 2.325 201 A HA 0.776 5.096 4.320 -0.001 0.000 0.333 201 A C 0.383 177.987 177.584 0.034 0.000 1.155 201 A CA 0.048 52.113 52.037 0.046 0.000 0.814 201 A CB 1.681 20.720 19.000 0.066 0.000 1.206 201 A HN 0.357 nan 8.150 nan 0.000 0.482 202 G N -0.806 108.009 108.800 0.024 0.000 2.340 202 G HA2 0.601 4.560 3.960 -0.001 0.000 0.299 202 G HA3 0.601 4.560 3.960 -0.001 0.000 0.299 202 G C -0.496 174.408 174.900 0.006 0.000 1.291 202 G CA 0.105 45.215 45.100 0.016 0.000 0.841 202 G HN 1.930 nan 8.290 nan 0.000 0.500 203 V N -0.331 119.584 119.914 0.001 0.000 2.924 203 V HA 0.519 4.639 4.120 -0.001 0.000 0.305 203 V C 1.732 177.826 176.094 -0.000 0.000 1.073 203 V CA 0.948 63.245 62.300 -0.005 0.000 1.098 203 V CB 1.026 32.844 31.823 -0.008 0.000 1.000 203 V HN 1.625 nan 8.190 nan 0.000 0.484 204 S N 1.512 117.211 115.700 -0.002 0.000 2.399 204 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 204 S C 0.523 175.123 174.600 0.001 0.000 1.022 204 S CA 1.089 59.289 58.200 -0.000 0.000 0.983 204 S CB -0.535 62.664 63.200 -0.002 0.000 0.803 204 S HN 0.958 nan 8.310 nan 0.000 0.480 205 E N 0.000 120.199 120.200 -0.001 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 205 E CA 0.000 56.400 56.400 0.000 0.000 0.976 205 E CB 0.000 29.700 29.700 0.000 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440