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 2jhv_1_F DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.602 177.584 0.031 0.000 1.274 65 A CA 0.000 52.058 52.037 0.035 0.000 0.836 65 A CB 0.000 19.018 19.000 0.030 0.000 0.831 66 M N 0.371 119.987 119.600 0.026 0.000 2.159 66 M HA 0.163 4.643 4.480 0.000 0.000 0.263 66 M C 0.010 176.326 176.300 0.026 0.000 1.063 66 M CA 2.119 57.433 55.300 0.023 0.000 1.110 66 M CB -0.487 32.123 32.600 0.018 0.000 1.374 66 M HN 0.594 nan 8.290 nan 0.000 0.411 67 V N 1.891 121.823 119.914 0.030 0.000 2.638 67 V HA 0.492 4.612 4.120 0.000 0.000 0.306 67 V C -2.243 173.878 176.094 0.045 0.000 1.052 67 V CA -1.729 60.590 62.300 0.033 0.000 0.885 67 V CB 1.311 33.149 31.823 0.026 0.000 0.999 67 V HN 0.184 nan 8.190 nan 0.000 0.424 68 P HA 0.152 nan 4.420 nan 0.000 0.269 68 P C 0.609 177.951 177.300 0.071 0.000 1.215 68 P CA -0.076 63.069 63.100 0.076 0.000 0.780 68 P CB 0.634 32.394 31.700 0.099 0.000 0.898 69 N N 0.685 119.434 118.700 0.082 0.000 2.192 69 N HA -0.094 4.647 4.740 0.000 0.000 0.188 69 N C -0.158 175.380 175.510 0.048 0.000 1.013 69 N CA 1.033 54.126 53.050 0.071 0.000 0.863 69 N CB -0.019 38.520 38.487 0.086 0.000 0.990 69 N HN 0.167 nan 8.380 nan 0.000 0.430 70 V N 0.833 120.752 119.914 0.007 0.000 2.483 70 V HA 0.381 4.501 4.120 0.000 0.000 0.297 70 V C -0.706 175.403 176.094 0.024 0.000 1.027 70 V CA -0.900 61.370 62.300 -0.050 0.000 0.855 70 V CB 1.913 33.441 31.823 -0.491 0.000 0.995 70 V HN -0.212 nan 8.190 nan 0.000 0.424 71 V N 5.638 125.583 119.914 0.052 0.000 2.384 71 V HA 0.393 4.513 4.120 0.000 0.000 0.287 71 V C 0.002 176.104 176.094 0.013 0.000 1.020 71 V CA -0.665 61.656 62.300 0.036 0.000 0.850 71 V CB 1.957 33.791 31.823 0.018 0.000 0.987 71 V HN 0.622 nan 8.190 nan 0.000 0.436 72 V N 5.038 124.926 119.914 -0.043 0.000 2.455 72 V HA 0.212 4.332 4.120 0.000 0.000 0.273 72 V C 1.331 177.308 176.094 -0.195 0.000 1.045 72 V CA 0.572 62.764 62.300 -0.179 0.000 0.976 72 V CB 1.094 32.743 31.823 -0.290 0.000 0.993 72 V HN 1.086 nan 8.190 nan 0.000 0.475 73 T N 0.783 115.223 114.554 -0.189 0.000 3.000 73 T HA 0.387 4.737 4.350 0.000 0.000 0.248 73 T C 0.702 175.271 174.700 -0.219 0.000 1.034 73 T CA 0.483 62.482 62.100 -0.169 0.000 1.060 73 T CB 0.623 69.418 68.868 -0.121 0.000 0.983 73 T HN 0.932 nan 8.240 nan 0.000 0.482 74 G N 0.784 109.417 108.800 -0.279 0.000 2.742 74 G HA2 0.591 4.552 3.960 0.000 0.000 0.296 74 G HA3 0.591 4.552 3.960 0.000 0.000 0.296 74 G C -2.220 172.478 174.900 -0.336 0.000 1.436 74 G CA -0.894 44.039 45.100 -0.278 0.000 0.928 74 G HN 0.487 nan 8.290 nan 0.000 0.520 75 L N 1.054 122.064 121.223 -0.355 0.000 2.385 75 L HA 0.897 5.238 4.340 0.000 0.000 0.273 75 L C -0.618 176.083 176.870 -0.282 0.000 0.990 75 L CA -0.363 54.294 54.840 -0.304 0.000 0.821 75 L CB 2.338 44.207 42.059 -0.316 0.000 1.279 75 L HN 0.537 nan 8.230 nan 0.000 0.412 76 T N 5.280 119.686 114.554 -0.247 0.000 2.876 76 T HA 0.501 4.852 4.350 0.000 0.000 0.289 76 T C -0.564 173.985 174.700 -0.252 0.000 1.014 76 T CA -0.480 61.464 62.100 -0.261 0.000 0.986 76 T CB 1.689 70.442 68.868 -0.192 0.000 1.021 76 T HN 0.429 nan 8.240 nan 0.000 0.458 77 L N 2.866 123.886 121.223 -0.338 0.000 2.262 77 L HA 0.428 4.768 4.340 0.000 0.000 0.288 77 L C -0.265 176.524 176.870 -0.136 0.000 1.035 77 L CA -1.004 53.719 54.840 -0.195 0.000 0.820 77 L CB 1.158 43.049 42.059 -0.279 0.000 1.204 77 L HN 0.409 nan 8.230 nan 0.000 0.424 78 V N 2.806 122.689 119.914 -0.052 0.000 2.387 78 V HA 0.072 4.192 4.120 0.000 0.000 0.260 78 V C 0.138 176.249 176.094 0.029 0.000 1.054 78 V CA -0.194 62.082 62.300 -0.041 0.000 0.967 78 V CB 0.855 32.648 31.823 -0.049 0.000 1.036 78 V HN 0.842 nan 8.190 nan 0.000 0.481 79 C N 4.492 123.799 119.300 0.012 0.000 2.442 79 C HA 0.389 4.849 4.460 0.000 0.000 0.335 79 C C 1.782 176.769 174.990 -0.005 0.000 1.134 79 C CA -0.245 58.814 59.018 0.069 0.000 1.344 79 C CB 0.883 28.704 27.740 0.135 0.000 1.956 79 C HN 0.954 nan 8.230 nan 0.000 0.438 80 S N 2.376 118.078 115.700 0.003 0.000 2.402 80 S HA -0.150 4.320 4.470 0.000 0.000 0.233 80 S C 1.903 176.460 174.600 -0.071 0.000 1.030 80 S CA 2.069 60.250 58.200 -0.032 0.000 1.003 80 S CB 0.024 63.221 63.200 -0.004 0.000 0.813 80 S HN 0.904 nan 8.310 nan 0.000 0.477 81 S N 1.321 117.007 115.700 -0.024 0.000 2.461 81 S HA 0.272 4.742 4.470 0.000 0.000 0.228 81 S C 0.942 175.202 174.600 -0.566 0.000 1.005 81 S CA 0.313 58.473 58.200 -0.067 0.000 0.942 81 S CB -0.206 63.183 63.200 0.314 0.000 0.776 81 S HN 0.606 nan 8.310 nan 0.000 0.514 82 A N 2.677 125.088 122.820 -0.682 0.000 2.520 82 A HA 0.348 4.668 4.320 0.000 0.000 0.245 82 A C -1.219 175.933 177.584 -0.721 0.000 1.072 82 A CA -1.034 50.317 52.037 -1.144 0.000 0.761 82 A CB 0.013 18.677 19.000 -0.560 0.000 1.004 82 A HN 0.160 nan 8.150 nan 0.000 0.499 83 P HA 0.142 nan 4.420 nan 0.000 0.231 83 P C 0.672 177.831 177.300 -0.235 0.000 1.168 83 P CA 1.231 64.094 63.100 -0.394 0.000 0.779 83 P CB 0.371 31.875 31.700 -0.328 0.000 0.844 84 G N -0.108 108.562 108.800 -0.218 0.000 2.733 84 G HA2 0.558 4.518 3.960 0.000 0.000 0.288 84 G HA3 0.558 4.518 3.960 0.000 0.000 0.288 84 G C -2.998 171.830 174.900 -0.120 0.000 1.373 84 G CA -1.383 43.645 45.100 -0.121 0.000 0.895 84 G HN -0.211 nan 8.290 nan 0.000 0.479 85 P HA 0.347 nan 4.420 nan 0.000 0.272 85 P C -0.792 176.438 177.300 -0.116 0.000 1.230 85 P CA -0.220 62.822 63.100 -0.097 0.000 0.788 85 P CB 1.406 33.069 31.700 -0.063 0.000 0.949 86 L N 1.422 122.501 121.223 -0.240 0.000 2.502 86 L HA 0.367 4.707 4.340 0.000 0.000 0.249 86 L C 0.131 176.632 176.870 -0.615 0.000 1.446 86 L CA 0.006 54.513 54.840 -0.555 0.000 0.887 86 L CB 0.621 42.226 42.059 -0.756 0.000 1.126 86 L HN 0.298 nan 8.230 nan 0.000 0.509 87 E N 2.160 122.253 120.200 -0.180 0.000 2.210 87 E HA 0.596 4.946 4.350 0.000 0.000 0.266 87 E C -1.070 175.568 176.600 0.063 0.000 0.883 87 E CA -0.694 55.649 56.400 -0.095 0.000 0.761 87 E CB 2.986 32.638 29.700 -0.081 0.000 1.156 87 E HN 0.293 nan 8.360 nan 0.000 0.412 88 L N 2.248 123.408 121.223 -0.104 0.000 2.295 88 L HA 0.344 4.684 4.340 0.000 0.000 0.285 88 L C -0.291 176.445 176.870 -0.223 0.000 1.035 88 L CA -0.797 53.851 54.840 -0.320 0.000 0.806 88 L CB 1.116 42.711 42.059 -0.773 0.000 1.214 88 L HN 0.482 nan 8.230 nan 0.000 0.426 89 D N 3.794 124.157 120.400 -0.062 0.000 2.467 89 D HA 0.222 4.862 4.640 0.000 0.000 0.220 89 D C 0.536 176.841 176.300 0.009 0.000 1.103 89 D CA -0.183 53.797 54.000 -0.033 0.000 0.886 89 D CB 0.969 41.779 40.800 0.018 0.000 1.025 89 D HN 0.395 nan 8.370 nan 0.000 0.514 90 L N 2.741 123.885 121.223 -0.131 0.000 2.612 90 L HA 0.042 4.382 4.340 0.000 0.000 0.230 90 L C 2.169 178.988 176.870 -0.085 0.000 1.140 90 L CA 0.473 55.223 54.840 -0.150 0.000 0.896 90 L CB -0.235 41.535 42.059 -0.481 0.000 1.065 90 L HN 0.412 nan 8.230 nan 0.000 0.447 91 T N -3.520 110.999 114.554 -0.059 0.000 3.067 91 T HA 0.100 4.450 4.350 0.000 0.000 0.261 91 T C 1.174 175.865 174.700 -0.014 0.000 1.110 91 T CA 0.450 62.528 62.100 -0.037 0.000 1.113 91 T CB 0.030 68.874 68.868 -0.040 0.000 0.917 91 T HN 0.263 nan 8.240 nan 0.000 0.499 92 G N 0.625 109.426 108.800 0.002 0.000 2.630 92 G HA2 0.390 4.350 3.960 0.000 0.000 0.223 92 G HA3 0.390 4.350 3.960 0.000 0.000 0.223 92 G C -1.024 173.860 174.900 -0.027 0.000 1.434 92 G CA -0.479 44.620 45.100 -0.001 0.000 1.057 92 G HN 0.310 nan 8.290 nan 0.000 0.570 93 D N -0.079 120.283 120.400 -0.064 0.000 2.295 93 D HA 0.193 4.834 4.640 0.000 0.000 0.248 93 D C 1.623 177.749 176.300 -0.291 0.000 1.154 93 D CA -0.273 53.654 54.000 -0.121 0.000 0.857 93 D CB 1.158 41.896 40.800 -0.103 0.000 1.117 93 D HN 0.131 nan 8.370 nan 0.000 0.468 94 L N 2.784 123.841 121.223 -0.275 0.000 2.291 94 L HA -0.077 4.263 4.340 0.000 0.000 0.214 94 L C 1.790 178.234 176.870 -0.711 0.000 1.120 94 L CA 0.575 55.119 54.840 -0.492 0.000 0.799 94 L CB -0.074 41.963 42.059 -0.037 0.000 0.925 94 L HN 0.353 nan 8.230 nan 0.000 0.446 95 E N -0.020 119.950 120.200 -0.384 0.000 2.150 95 E HA -0.121 4.230 4.350 0.000 0.000 0.193 95 E C 2.315 178.731 176.600 -0.308 0.000 0.985 95 E CA 0.646 56.893 56.400 -0.254 0.000 0.814 95 E CB -0.207 29.411 29.700 -0.138 0.000 0.752 95 E HN 0.204 nan 8.360 nan 0.000 0.466 96 S N 0.289 115.744 115.700 -0.408 0.000 2.407 96 S HA -0.235 4.235 4.470 0.000 0.000 0.244 96 S C 1.437 175.939 174.600 -0.164 0.000 1.077 96 S CA 2.054 60.083 58.200 -0.285 0.000 1.159 96 S CB -0.477 62.554 63.200 -0.282 0.000 1.045 96 S HN 0.536 nan 8.310 nan 0.000 0.438 97 F N -0.402 119.563 119.950 0.024 0.000 2.641 97 F HA 0.519 5.046 4.527 0.001 0.000 0.302 97 F C 1.370 177.198 175.800 0.046 0.000 1.098 97 F CA -0.619 57.387 58.000 0.011 0.000 1.318 97 F CB -0.038 38.949 39.000 -0.022 0.000 1.035 97 F HN -0.090 nan 8.300 nan 0.000 0.551 98 K N 0.583 121.068 120.400 0.142 0.000 2.288 98 K HA -0.008 4.313 4.320 0.000 0.000 0.201 98 K C 1.430 178.078 176.600 0.081 0.000 1.048 98 K CA 0.593 56.956 56.287 0.126 0.000 0.956 98 K CB 0.075 32.606 32.500 0.051 0.000 0.746 98 K HN 0.017 nan 8.250 nan 0.000 0.461 99 K N 0.745 121.181 120.400 0.060 0.000 2.358 99 K HA 0.118 4.438 4.320 0.000 0.000 0.197 99 K C 0.206 176.837 176.600 0.052 0.000 1.025 99 K CA 0.368 56.680 56.287 0.042 0.000 1.104 99 K CB 0.676 33.188 32.500 0.020 0.000 0.855 99 K HN 0.270 nan 8.250 nan 0.000 0.531 100 Q N -0.863 118.982 119.800 0.074 0.000 2.333 100 Q HA 0.480 4.820 4.340 0.000 0.000 0.266 100 Q C -0.686 175.322 176.000 0.013 0.000 1.053 100 Q CA -0.772 55.059 55.803 0.047 0.000 0.890 100 Q CB 2.027 30.796 28.738 0.051 0.000 1.337 100 Q HN -0.210 nan 8.270 nan 0.000 0.474 101 S N -0.165 115.519 115.700 -0.027 0.000 2.536 101 S HA 0.597 5.068 4.470 0.000 0.000 0.271 101 S C -1.724 172.877 174.600 0.002 0.000 1.134 101 S CA -0.605 57.596 58.200 0.000 0.000 0.897 101 S CB 0.608 63.853 63.200 0.075 0.000 1.094 101 S HN 0.367 nan 8.310 nan 0.000 0.473 102 F N 2.421 122.500 119.950 0.214 0.000 2.394 102 F HA 0.474 5.002 4.527 0.000 0.000 0.340 102 F C 0.361 176.251 175.800 0.150 0.000 1.105 102 F CA -0.898 57.210 58.000 0.179 0.000 1.124 102 F CB 1.105 40.230 39.000 0.207 0.000 1.145 102 F HN 0.164 nan 8.300 nan 0.000 0.505 103 V N 5.355 125.490 119.914 0.369 0.000 2.439 103 V HA 0.404 4.525 4.120 0.000 0.000 0.282 103 V C -0.050 176.190 176.094 0.244 0.000 1.039 103 V CA -0.688 61.759 62.300 0.245 0.000 0.913 103 V CB 1.409 33.360 31.823 0.214 0.000 0.983 103 V HN 0.503 nan 8.190 nan 0.000 0.460 104 L N 4.356 125.591 121.223 0.020 0.000 2.362 104 L HA 0.535 4.875 4.340 0.000 0.000 0.275 104 L C 0.038 176.559 176.870 -0.582 0.000 0.998 104 L CA -0.722 53.984 54.840 -0.222 0.000 0.820 104 L CB 2.010 43.971 42.059 -0.163 0.000 1.270 104 L HN 0.572 nan 8.230 nan 0.000 0.415 105 K N 3.430 123.015 120.400 -1.359 0.000 2.412 105 K HA 0.080 4.400 4.320 0.000 0.000 0.281 105 K C 0.057 176.375 176.600 -0.470 0.000 1.027 105 K CA -0.323 55.358 56.287 -1.009 0.000 0.989 105 K CB 0.623 32.257 32.500 -1.444 0.000 0.935 105 K HN 0.613 nan 8.250 nan 0.000 0.475 106 E N 3.096 123.132 120.200 -0.273 0.000 2.437 106 E HA 0.033 4.383 4.350 0.000 0.000 0.263 106 E C 0.734 177.283 176.600 -0.085 0.000 1.030 106 E CA 0.217 56.539 56.400 -0.130 0.000 0.934 106 E CB 0.321 29.974 29.700 -0.078 0.000 0.943 106 E HN 0.862 nan 8.360 nan 0.000 0.444 107 G N 1.524 110.311 108.800 -0.022 0.000 2.284 107 G HA2 -0.364 3.597 3.960 0.000 0.000 0.247 107 G HA3 -0.364 3.597 3.960 0.000 0.000 0.247 107 G C 0.440 175.372 174.900 0.053 0.000 1.012 107 G CA 0.180 45.289 45.100 0.015 0.000 0.618 107 G HN 1.205 nan 8.290 nan 0.000 0.521 108 V N -0.605 119.346 119.914 0.062 0.000 2.740 108 V HA 0.612 4.732 4.120 0.000 0.000 0.303 108 V C 0.384 176.607 176.094 0.216 0.000 1.054 108 V CA -0.503 61.885 62.300 0.146 0.000 1.106 108 V CB 1.183 33.134 31.823 0.213 0.000 0.957 108 V HN 0.399 nan 8.190 nan 0.000 0.486 109 E N 3.914 124.222 120.200 0.180 0.000 2.331 109 E HA 0.541 4.891 4.350 0.000 0.000 0.272 109 E C -1.103 175.630 176.600 0.222 0.000 1.036 109 E CA -0.232 56.249 56.400 0.135 0.000 0.864 109 E CB 1.296 31.023 29.700 0.045 0.000 1.035 109 E HN 0.898 nan 8.360 nan 0.000 0.408 110 Y N -0.836 119.487 120.300 0.039 0.000 2.597 110 Y HA 0.616 5.167 4.550 0.001 0.000 0.340 110 Y C -0.909 174.996 175.900 0.008 0.000 1.097 110 Y CA -1.374 56.743 58.100 0.028 0.000 1.037 110 Y CB 1.163 39.654 38.460 0.050 0.000 1.305 110 Y HN 0.282 nan 8.280 nan 0.000 0.463 111 R N 1.723 122.238 120.500 0.024 0.000 2.854 111 R HA 0.745 5.085 4.340 0.000 0.000 0.271 111 R C -1.475 174.873 176.300 0.080 0.000 0.996 111 R CA -1.117 54.951 56.100 -0.054 0.000 0.961 111 R CB 2.613 32.847 30.300 -0.110 0.000 1.182 111 R HN 0.729 nan 8.270 nan 0.000 0.479 112 I N 1.319 121.910 120.570 0.035 0.000 2.359 112 I HA 0.278 4.448 4.170 0.000 0.000 0.294 112 I C -0.116 175.934 176.117 -0.111 0.000 0.987 112 I CA -0.362 60.951 61.300 0.021 0.000 1.225 112 I CB 1.470 39.551 38.000 0.136 0.000 1.366 112 I HN 0.288 nan 8.210 nan 0.000 0.466 113 K N 7.058 127.387 120.400 -0.117 0.000 2.235 113 K HA 0.571 4.891 4.320 0.000 0.000 0.266 113 K C -1.246 175.287 176.600 -0.112 0.000 0.980 113 K CA -0.564 55.650 56.287 -0.123 0.000 0.849 113 K CB 1.004 33.434 32.500 -0.116 0.000 1.098 113 K HN 0.461 nan 8.250 nan 0.000 0.445 114 I N 3.082 123.627 120.570 -0.041 0.000 2.362 114 I HA 0.231 4.402 4.170 0.000 0.000 0.289 114 I C -0.317 175.827 176.117 0.045 0.000 0.994 114 I CA -0.586 60.674 61.300 -0.066 0.000 1.158 114 I CB 1.493 39.429 38.000 -0.107 0.000 1.315 114 I HN 0.559 nan 8.210 nan 0.000 0.451 115 S N 6.896 122.561 115.700 -0.058 0.000 2.549 115 S HA 0.872 5.343 4.470 0.000 0.000 0.297 115 S C -0.656 173.937 174.600 -0.012 0.000 1.115 115 S CA -0.483 57.684 58.200 -0.056 0.000 1.059 115 S CB 1.682 64.805 63.200 -0.128 0.000 1.046 115 S HN 0.490 nan 8.310 nan 0.000 0.506 116 F N -0.638 119.202 119.950 -0.183 0.000 2.690 116 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 116 F C -1.301 174.469 175.800 -0.051 0.000 1.111 116 F CA -1.336 56.555 58.000 -0.181 0.000 1.003 116 F CB 0.915 39.742 39.000 -0.289 0.000 1.283 116 F HN 0.410 nan 8.300 nan 0.000 0.442 117 R N 2.384 122.902 120.500 0.030 0.000 2.407 117 R HA 0.785 5.125 4.340 0.000 0.000 0.303 117 R C -1.454 174.938 176.300 0.153 0.000 0.981 117 R CA -1.253 54.854 56.100 0.012 0.000 0.905 117 R CB 2.178 32.461 30.300 -0.027 0.000 1.099 117 R HN 0.531 nan 8.270 nan 0.000 0.459 118 V N 3.174 123.212 119.914 0.205 0.000 2.370 118 V HA 0.137 4.257 4.120 0.000 0.000 0.279 118 V C 0.256 176.430 176.094 0.134 0.000 1.029 118 V CA -0.588 61.840 62.300 0.213 0.000 0.870 118 V CB 1.302 33.310 31.823 0.308 0.000 0.984 118 V HN 0.816 nan 8.190 nan 0.000 0.451 119 N N 3.110 121.866 118.700 0.094 0.000 2.499 119 N HA 0.162 4.902 4.740 0.000 0.000 0.182 119 N C 1.455 177.002 175.510 0.062 0.000 1.034 119 N CA 0.610 53.698 53.050 0.063 0.000 0.882 119 N CB 0.706 39.220 38.487 0.045 0.000 1.125 119 N HN 0.550 nan 8.380 nan 0.000 0.436 120 R N -0.239 120.303 120.500 0.070 0.000 2.444 120 R HA 0.301 4.641 4.340 0.000 0.000 0.201 120 R C -0.147 176.194 176.300 0.068 0.000 0.861 120 R CA 0.165 56.301 56.100 0.061 0.000 1.034 120 R CB 1.224 31.555 30.300 0.052 0.000 1.347 120 R HN 0.078 nan 8.270 nan 0.000 0.659 121 E N 0.603 120.850 120.200 0.079 0.000 2.343 121 E HA 0.285 4.636 4.350 0.000 0.000 0.270 121 E C -1.243 175.413 176.600 0.095 0.000 0.895 121 E CA -0.874 55.572 56.400 0.078 0.000 0.767 121 E CB 2.851 32.593 29.700 0.070 0.000 1.248 121 E HN -0.096 nan 8.360 nan 0.000 0.440 122 I N 1.825 122.447 120.570 0.086 0.000 2.692 122 I HA -0.002 4.168 4.170 0.000 0.000 0.284 122 I C -0.669 175.506 176.117 0.096 0.000 1.159 122 I CA 0.429 61.785 61.300 0.092 0.000 1.423 122 I CB 0.588 38.629 38.000 0.067 0.000 1.380 122 I HN 0.166 nan 8.210 nan 0.000 0.580 123 V N 6.135 126.118 119.914 0.115 0.000 2.735 123 V HA 0.642 4.763 4.120 0.000 0.000 0.310 123 V C -0.562 175.593 176.094 0.101 0.000 1.061 123 V CA -0.432 61.940 62.300 0.119 0.000 0.913 123 V CB 2.223 34.129 31.823 0.139 0.000 1.005 123 V HN 0.848 nan 8.190 nan 0.000 0.428 124 S N 1.500 117.244 115.700 0.072 0.000 2.570 124 S HA 0.795 5.265 4.470 0.000 0.000 0.286 124 S C 0.451 175.062 174.600 0.018 0.000 1.099 124 S CA -0.047 58.176 58.200 0.039 0.000 0.913 124 S CB 1.850 65.060 63.200 0.017 0.000 1.085 124 S HN 2.332 nan 8.310 nan 0.000 0.480 125 G N 1.296 110.094 108.800 -0.004 0.000 2.147 125 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 125 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 125 G C 0.121 174.974 174.900 -0.078 0.000 1.005 125 G CA 0.088 45.167 45.100 -0.035 0.000 0.713 125 G HN 0.694 nan 8.290 nan 0.000 0.515 126 M N -0.305 119.247 119.600 -0.080 0.000 2.250 126 M HA 0.284 4.764 4.480 0.000 0.000 0.337 126 M C 0.566 176.657 176.300 -0.349 0.000 1.161 126 M CA 1.024 56.165 55.300 -0.264 0.000 1.088 126 M CB 0.865 33.265 32.600 -0.333 0.000 1.639 126 M HN 0.290 nan 8.290 nan 0.000 0.447 127 K N 2.765 122.854 120.400 -0.519 0.000 2.565 127 K HA 0.275 4.596 4.320 0.000 0.000 0.251 127 K C -2.105 174.312 176.600 -0.306 0.000 0.956 127 K CA -0.589 55.499 56.287 -0.332 0.000 0.809 127 K CB 2.091 34.470 32.500 -0.202 0.000 1.267 127 K HN 0.557 nan 8.250 nan 0.000 0.438 128 Y N 5.347 125.538 120.300 -0.182 0.000 2.328 128 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 128 Y C -1.068 174.952 175.900 0.199 0.000 1.008 128 Y CA -0.866 57.313 58.100 0.132 0.000 1.129 128 Y CB 0.723 39.381 38.460 0.330 0.000 1.185 128 Y HN 0.435 nan 8.280 nan 0.000 0.476 129 I N 6.746 127.089 120.570 -0.378 0.000 2.382 129 I HA 0.311 4.481 4.170 0.000 0.000 0.286 129 I C -0.779 175.021 176.117 -0.527 0.000 1.002 129 I CA -0.644 60.423 61.300 -0.387 0.000 1.135 129 I CB 1.516 39.399 38.000 -0.194 0.000 1.288 129 I HN 0.479 nan 8.210 nan 0.000 0.448 130 Q N 5.549 125.079 119.800 -0.449 0.000 2.293 130 Q HA 0.452 4.792 4.340 0.000 0.000 0.261 130 Q C -0.998 174.852 176.000 -0.251 0.000 0.960 130 Q CA -0.621 55.037 55.803 -0.241 0.000 0.882 130 Q CB 2.224 30.951 28.738 -0.017 0.000 1.275 130 Q HN 0.557 nan 8.270 nan 0.000 0.445 131 H N 1.418 120.424 119.070 -0.107 0.000 2.481 131 H HA 0.339 4.896 4.556 0.001 0.000 0.333 131 H C -0.574 174.671 175.328 -0.138 0.000 1.066 131 H CA -0.407 55.559 56.048 -0.136 0.000 1.209 131 H CB 1.767 31.482 29.762 -0.077 0.000 1.445 131 H HN 0.452 nan 8.280 nan 0.000 0.488 132 T N 3.786 118.253 114.554 -0.144 0.000 2.824 132 T HA 0.390 4.740 4.350 0.000 0.000 0.280 132 T C -0.714 173.813 174.700 -0.289 0.000 0.995 132 T CA -0.528 61.512 62.100 -0.100 0.000 1.009 132 T CB 0.630 69.486 68.868 -0.021 0.000 0.955 132 T HN 0.335 nan 8.240 nan 0.000 0.452 133 Y N 1.148 121.460 120.300 0.019 0.000 2.499 133 Y HA 0.607 5.158 4.550 0.001 0.000 0.347 133 Y C 0.480 176.360 175.900 -0.033 0.000 0.987 133 Y CA -1.296 56.800 58.100 -0.007 0.000 1.044 133 Y CB 1.775 40.215 38.460 -0.033 0.000 1.245 133 Y HN 0.359 nan 8.280 nan 0.000 0.461 134 R N 1.731 122.272 120.500 0.069 0.000 2.561 134 R HA 0.416 4.757 4.340 0.000 0.000 0.297 134 R C -0.699 175.592 176.300 -0.016 0.000 0.969 134 R CA -1.196 54.868 56.100 -0.060 0.000 0.879 134 R CB 1.769 31.949 30.300 -0.200 0.000 1.178 134 R HN 0.651 nan 8.270 nan 0.000 0.445 135 K N 1.206 121.584 120.400 -0.037 0.000 3.177 135 K HA -0.270 4.050 4.320 0.000 0.000 0.266 135 K C 0.545 177.146 176.600 0.003 0.000 0.937 135 K CA 0.970 57.242 56.287 -0.026 0.000 0.702 135 K CB -1.494 30.985 32.500 -0.036 0.000 1.365 135 K HN 1.246 nan 8.250 nan 0.000 0.466 136 G N -1.476 107.339 108.800 0.025 0.000 2.148 136 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 136 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 136 G C 0.106 175.088 174.900 0.137 0.000 0.981 136 G CA 0.189 45.306 45.100 0.030 0.000 0.670 136 G HN 0.313 nan 8.290 nan 0.000 0.528 137 V N 0.199 120.219 119.914 0.177 0.000 2.604 137 V HA 0.552 4.672 4.120 0.000 0.000 0.305 137 V C 0.497 176.660 176.094 0.116 0.000 1.043 137 V CA -1.050 61.337 62.300 0.145 0.000 0.888 137 V CB 1.981 33.829 31.823 0.041 0.000 0.995 137 V HN 0.380 nan 8.190 nan 0.000 0.429 138 K N 4.116 124.496 120.400 -0.033 0.000 2.312 138 K HA 0.383 4.703 4.320 0.000 0.000 0.287 138 K C 0.669 177.132 176.600 -0.228 0.000 1.062 138 K CA -0.284 55.739 56.287 -0.440 0.000 0.934 138 K CB 0.708 32.894 32.500 -0.524 0.000 1.027 138 K HN 0.826 nan 8.250 nan 0.000 0.478 139 I N -0.415 120.027 120.570 -0.214 0.000 4.070 139 I HA 0.362 4.532 4.170 0.000 0.000 0.328 139 I C -0.480 175.577 176.117 -0.100 0.000 1.298 139 I CA -0.270 60.969 61.300 -0.101 0.000 1.173 139 I CB 0.482 38.467 38.000 -0.026 0.000 1.051 139 I HN 0.446 nan 8.210 nan 0.000 0.409 140 D N 1.271 121.576 120.400 -0.158 0.000 2.803 140 D HA 0.321 4.961 4.640 0.000 0.000 0.218 140 D C -1.482 174.706 176.300 -0.188 0.000 1.245 140 D CA -0.530 53.389 54.000 -0.135 0.000 0.821 140 D CB 1.942 42.690 40.800 -0.086 0.000 1.626 140 D HN -0.014 nan 8.370 nan 0.000 0.487 141 K N 2.496 122.773 120.400 -0.206 0.000 2.358 141 K HA 0.592 4.912 4.320 0.000 0.000 0.260 141 K C -1.417 175.000 176.600 -0.306 0.000 0.956 141 K CA -0.385 55.691 56.287 -0.351 0.000 0.834 141 K CB 1.343 33.644 32.500 -0.331 0.000 1.102 141 K HN 0.582 nan 8.250 nan 0.000 0.431 142 T N 2.356 116.703 114.554 -0.346 0.000 2.861 142 T HA 0.352 4.703 4.350 0.000 0.000 0.287 142 T C -1.146 173.273 174.700 -0.469 0.000 1.003 142 T CA -0.898 60.968 62.100 -0.388 0.000 0.977 142 T CB 1.633 70.271 68.868 -0.383 0.000 0.996 142 T HN 0.367 nan 8.240 nan 0.000 0.448 143 D N 1.280 121.390 120.400 -0.484 0.000 2.256 143 D HA 0.480 5.120 4.640 0.000 0.000 0.246 143 D C -1.097 174.922 176.300 -0.467 0.000 1.042 143 D CA -0.236 53.553 54.000 -0.352 0.000 0.841 143 D CB 1.094 41.759 40.800 -0.225 0.000 1.223 143 D HN 0.458 nan 8.370 nan 0.000 0.470 144 Y N 0.966 121.276 120.300 0.017 0.000 2.331 144 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 144 Y C 0.362 176.237 175.900 -0.042 0.000 0.960 144 Y CA -0.983 57.180 58.100 0.105 0.000 1.130 144 Y CB 1.403 40.074 38.460 0.352 0.000 1.164 144 Y HN 0.105 nan 8.280 nan 0.000 0.458 145 M N 3.853 123.512 119.600 0.099 0.000 2.227 145 M HA 0.071 4.551 4.480 0.000 0.000 0.349 145 M C 0.453 176.689 176.300 -0.107 0.000 1.443 145 M CA 0.362 55.654 55.300 -0.013 0.000 1.110 145 M CB 0.949 33.562 32.600 0.022 0.000 1.773 145 M HN 0.737 nan 8.290 nan 0.000 0.463 146 V N 3.141 122.891 119.914 -0.272 0.000 2.795 146 V HA 0.366 4.486 4.120 0.000 0.000 0.243 146 V C 1.171 177.354 176.094 0.148 0.000 1.069 146 V CA 1.091 63.202 62.300 -0.316 0.000 1.089 146 V CB -0.248 31.285 31.823 -0.483 0.000 0.756 146 V HN 1.081 nan 8.190 nan 0.000 0.471 147 G N -0.016 108.845 108.800 0.101 0.000 2.352 147 G HA2 -0.058 3.902 3.960 0.000 0.000 0.324 147 G HA3 -0.058 3.902 3.960 0.000 0.000 0.324 147 G C -0.582 174.359 174.900 0.069 0.000 1.249 147 G CA -0.234 44.903 45.100 0.062 0.000 1.053 147 G HN 0.301 nan 8.290 nan 0.000 0.492 148 S N -0.198 115.411 115.700 -0.152 0.000 2.489 148 S HA 0.802 5.272 4.470 0.000 0.000 0.291 148 S C -1.124 173.210 174.600 -0.442 0.000 1.151 148 S CA -0.255 57.868 58.200 -0.128 0.000 1.082 148 S CB 1.223 64.372 63.200 -0.085 0.000 1.019 148 S HN 0.575 nan 8.310 nan 0.000 0.492 149 Y N -0.080 120.188 120.300 -0.053 0.000 2.553 149 Y HA 0.658 5.209 4.550 0.002 0.000 0.347 149 Y C 0.644 176.539 175.900 -0.008 0.000 1.019 149 Y CA -1.005 57.023 58.100 -0.120 0.000 1.032 149 Y CB 1.940 40.230 38.460 -0.284 0.000 1.284 149 Y HN 0.798 nan 8.280 nan 0.000 0.466 150 G N 1.272 110.181 108.800 0.183 0.000 2.552 150 G HA2 0.650 4.611 3.960 0.000 0.000 0.324 150 G HA3 0.650 4.611 3.960 0.000 0.000 0.324 150 G C -2.990 172.086 174.900 0.293 0.000 1.217 150 G CA -2.073 43.148 45.100 0.203 0.000 0.989 150 G HN 0.294 nan 8.290 nan 0.000 0.490 151 P HA 0.297 nan 4.420 nan 0.000 0.275 151 P C -0.597 176.788 177.300 0.142 0.000 1.228 151 P CA -0.104 63.103 63.100 0.179 0.000 0.786 151 P CB 1.462 33.228 31.700 0.110 0.000 0.927 152 R N 0.432 120.979 120.500 0.078 0.000 2.741 152 R HA 0.601 4.941 4.340 0.000 0.000 0.276 152 R C 0.064 176.314 176.300 -0.082 0.000 1.028 152 R CA -0.628 55.463 56.100 -0.016 0.000 0.865 152 R CB 0.046 30.308 30.300 -0.064 0.000 1.268 152 R HN 0.224 nan 8.270 nan 0.000 0.475 153 A N 1.281 124.043 122.820 -0.096 0.000 1.855 153 A HA 0.267 4.588 4.320 0.000 0.000 0.215 153 A C 1.074 178.562 177.584 -0.160 0.000 1.191 153 A CA 1.343 53.320 52.037 -0.100 0.000 0.613 153 A CB -0.781 18.175 19.000 -0.073 0.000 0.829 153 A HN 0.830 nan 8.150 nan 0.000 0.442 154 A N -0.456 122.229 122.820 -0.224 0.000 2.340 154 A HA 0.615 4.935 4.320 0.000 0.000 0.268 154 A C 0.664 178.008 177.584 -0.400 0.000 1.100 154 A CA -0.008 51.874 52.037 -0.258 0.000 0.803 154 A CB -0.148 18.715 19.000 -0.227 0.000 1.043 154 A HN 1.445 nan 8.150 nan 0.000 0.488 155 A N 1.246 123.873 122.820 -0.320 0.000 2.531 155 A HA 0.428 4.748 4.320 0.000 0.000 0.236 155 A C -0.393 176.891 177.584 -0.501 0.000 1.062 155 A CA 0.387 52.203 52.037 -0.367 0.000 0.760 155 A CB -0.365 18.488 19.000 -0.246 0.000 0.995 155 A HN 0.670 nan 8.150 nan 0.000 0.501 156 Y N 0.480 120.410 120.300 -0.617 0.000 2.354 156 Y HA 0.442 4.992 4.550 0.001 0.000 0.322 156 Y C 0.828 176.367 175.900 -0.601 0.000 1.253 156 Y CA -0.212 57.501 58.100 -0.645 0.000 1.272 156 Y CB 1.000 38.907 38.460 -0.921 0.000 1.255 156 Y HN 0.588 nan 8.280 nan 0.000 0.500 157 E N 1.889 122.053 120.200 -0.060 0.000 2.222 157 E HA 0.273 4.623 4.350 0.000 0.000 0.267 157 E C -1.791 174.964 176.600 0.258 0.000 0.884 157 E CA -0.753 55.672 56.400 0.041 0.000 0.764 157 E CB 2.792 32.495 29.700 0.004 0.000 1.169 157 E HN 0.472 nan 8.360 nan 0.000 0.413 158 F N 2.787 122.844 119.950 0.178 0.000 2.495 158 F HA 0.461 4.988 4.527 -0.001 0.000 0.327 158 F C -1.682 174.157 175.800 0.066 0.000 1.103 158 F CA -1.059 57.055 58.000 0.190 0.000 0.949 158 F CB 0.883 40.062 39.000 0.297 0.000 1.142 158 F HN 0.265 nan 8.300 nan 0.000 0.457 159 L N 5.134 125.817 121.223 -0.899 0.000 2.333 159 L HA 0.409 4.749 4.340 0.000 0.000 0.280 159 L C 0.211 176.434 176.870 -1.078 0.000 1.004 159 L CA -0.510 53.883 54.840 -0.744 0.000 0.820 159 L CB 1.802 43.644 42.059 -0.360 0.000 1.247 159 L HN 0.833 nan 8.230 nan 0.000 0.416 160 T N 1.959 116.068 114.554 -0.741 0.000 2.856 160 T HA 0.231 4.581 4.350 0.000 0.000 0.329 160 T C -2.273 172.279 174.700 -0.246 0.000 1.094 160 T CA -0.936 60.895 62.100 -0.448 0.000 1.112 160 T CB -0.040 68.603 68.868 -0.375 0.000 1.009 160 T HN 0.304 nan 8.240 nan 0.000 0.550 161 P HA 0.184 nan 4.420 nan 0.000 0.270 161 P C -0.382 176.853 177.300 -0.109 0.000 1.227 161 P CA -0.571 62.497 63.100 -0.053 0.000 0.788 161 P CB 0.236 31.958 31.700 0.036 0.000 0.926 162 V N 2.077 121.926 119.914 -0.109 0.000 2.715 162 V HA 0.121 4.241 4.120 0.000 0.000 0.299 162 V C 0.794 176.763 176.094 -0.209 0.000 1.054 162 V CA 0.449 62.650 62.300 -0.165 0.000 1.077 162 V CB -0.036 31.723 31.823 -0.107 0.000 0.972 162 V HN 0.625 nan 8.190 nan 0.000 0.484 163 E N 3.198 123.152 120.200 -0.410 0.000 2.392 163 E HA 0.642 4.992 4.350 0.000 0.000 0.269 163 E C -1.173 175.191 176.600 -0.393 0.000 0.924 163 E CA -1.023 55.121 56.400 -0.426 0.000 0.784 163 E CB 2.705 32.121 29.700 -0.472 0.000 1.292 163 E HN 0.631 nan 8.360 nan 0.000 0.447 164 E N 0.096 120.233 120.200 -0.104 0.000 2.183 164 E HA 0.548 4.899 4.350 0.000 0.000 0.271 164 E C -0.948 175.803 176.600 0.252 0.000 0.919 164 E CA -0.875 55.574 56.400 0.082 0.000 0.781 164 E CB 1.993 31.722 29.700 0.047 0.000 1.140 164 E HN 0.630 nan 8.360 nan 0.000 0.402 165 A N 4.329 127.345 122.820 0.327 0.000 2.407 165 A HA 0.379 4.699 4.320 0.000 0.000 0.248 165 A C -2.234 175.392 177.584 0.069 0.000 1.082 165 A CA -1.007 51.134 52.037 0.173 0.000 0.785 165 A CB -0.121 18.884 19.000 0.010 0.000 1.020 165 A HN 0.352 nan 8.150 nan 0.000 0.489 166 P HA 0.436 nan 4.420 nan 0.000 0.278 166 P C -0.895 176.419 177.300 0.023 0.000 1.266 166 P CA -0.402 62.719 63.100 0.034 0.000 0.807 166 P CB 0.783 32.511 31.700 0.047 0.000 1.094 167 K N -0.250 120.165 120.400 0.023 0.000 2.350 167 K HA 0.756 5.076 4.320 0.000 0.000 0.241 167 K C -0.129 176.482 176.600 0.019 0.000 0.994 167 K CA -0.731 55.562 56.287 0.011 0.000 0.839 167 K CB 1.645 34.148 32.500 0.004 0.000 1.244 167 K HN 0.873 nan 8.250 nan 0.000 0.443 168 G N 0.426 109.232 108.800 0.010 0.000 2.603 168 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 168 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 168 G C 0.209 175.117 174.900 0.013 0.000 1.286 168 G CA -0.263 44.844 45.100 0.011 0.000 0.871 168 G HN 0.584 nan 8.290 nan 0.000 0.568 169 M N -0.364 119.241 119.600 0.008 0.000 2.175 169 M HA -0.023 4.457 4.480 0.000 0.000 0.264 169 M C 2.490 178.794 176.300 0.007 0.000 1.063 169 M CA 1.590 56.893 55.300 0.005 0.000 1.119 169 M CB -0.388 32.212 32.600 0.001 0.000 1.377 169 M HN 0.507 nan 8.290 nan 0.000 0.415 170 L N 0.333 121.563 121.223 0.011 0.000 2.046 170 L HA -0.094 4.246 4.340 0.000 0.000 0.208 170 L C 2.676 179.559 176.870 0.021 0.000 1.077 170 L CA 2.179 57.024 54.840 0.008 0.000 0.747 170 L CB -1.515 40.551 42.059 0.011 0.000 0.896 170 L HN 0.314 nan 8.230 nan 0.000 0.432 171 A N -1.459 121.396 122.820 0.058 0.000 2.021 171 A HA 0.002 4.322 4.320 0.000 0.000 0.216 171 A C 1.507 179.197 177.584 0.177 0.000 1.163 171 A CA 0.023 52.143 52.037 0.139 0.000 0.676 171 A CB -0.217 18.858 19.000 0.124 0.000 0.818 171 A HN 0.238 nan 8.150 nan 0.000 0.453 172 R N -0.868 119.685 120.500 0.089 0.000 2.827 172 R HA 0.394 4.734 4.340 0.000 0.000 0.269 172 R C 0.956 177.289 176.300 0.054 0.000 1.048 172 R CA 1.016 57.162 56.100 0.077 0.000 1.173 172 R CB 0.025 30.341 30.300 0.027 0.000 1.070 172 R HN 0.667 nan 8.270 nan 0.000 0.498 173 G N 0.216 109.051 108.800 0.058 0.000 2.428 173 G HA2 -0.204 3.756 3.960 0.000 0.000 0.202 173 G HA3 -0.204 3.756 3.960 0.000 0.000 0.202 173 G C -1.033 173.883 174.900 0.027 0.000 1.247 173 G CA -0.592 44.511 45.100 0.006 0.000 1.020 173 G HN 0.544 nan 8.290 nan 0.000 0.529 174 S N -0.134 115.525 115.700 -0.069 0.000 2.585 174 S HA 0.761 5.232 4.470 0.000 0.000 0.277 174 S C -1.050 173.415 174.600 -0.225 0.000 1.241 174 S CA -0.071 58.110 58.200 -0.033 0.000 1.041 174 S CB 1.035 64.211 63.200 -0.040 0.000 0.987 174 S HN 0.584 nan 8.310 nan 0.000 0.512 175 Y N 0.380 120.667 120.300 -0.022 0.000 2.524 175 Y HA 0.564 5.115 4.550 0.001 0.000 0.347 175 Y C 0.185 176.041 175.900 -0.073 0.000 1.005 175 Y CA -1.028 57.049 58.100 -0.038 0.000 1.025 175 Y CB 1.857 40.280 38.460 -0.062 0.000 1.275 175 Y HN 0.649 nan 8.280 nan 0.000 0.460 176 S N 3.344 119.100 115.700 0.093 0.000 2.532 176 S HA 0.828 5.298 4.470 0.000 0.000 0.299 176 S C -1.444 173.144 174.600 -0.021 0.000 1.105 176 S CA -0.683 57.507 58.200 -0.017 0.000 1.018 176 S CB 0.801 63.986 63.200 -0.025 0.000 1.021 176 S HN 0.479 nan 8.310 nan 0.000 0.483 177 I N 2.523 122.914 120.570 -0.299 0.000 2.433 177 I HA 0.461 4.631 4.170 0.000 0.000 0.292 177 I C -0.186 175.802 176.117 -0.216 0.000 1.001 177 I CA -0.706 60.370 61.300 -0.374 0.000 1.119 177 I CB 1.803 39.141 38.000 -1.104 0.000 1.289 177 I HN 0.702 nan 8.210 nan 0.000 0.438 178 K N 4.302 124.709 120.400 0.011 0.000 2.265 178 K HA 0.515 4.835 4.320 0.000 0.000 0.267 178 K C -0.518 176.061 176.600 -0.034 0.000 0.994 178 K CA -0.341 55.951 56.287 0.009 0.000 0.860 178 K CB 1.847 34.396 32.500 0.082 0.000 1.099 178 K HN 0.509 nan 8.250 nan 0.000 0.448 179 S N 2.527 118.062 115.700 -0.275 0.000 2.501 179 S HA 0.517 4.988 4.470 0.000 0.000 0.301 179 S C -0.555 173.744 174.600 -0.502 0.000 1.096 179 S CA -0.895 57.012 58.200 -0.489 0.000 1.063 179 S CB 1.162 63.848 63.200 -0.857 0.000 1.042 179 S HN 0.388 nan 8.310 nan 0.000 0.494 180 R N 1.088 121.486 120.500 -0.170 0.000 2.670 180 R HA 0.599 4.939 4.340 0.000 0.000 0.289 180 R C -1.543 174.980 176.300 0.372 0.000 0.965 180 R CA -0.563 55.595 56.100 0.097 0.000 0.899 180 R CB 0.949 31.302 30.300 0.088 0.000 1.173 180 R HN 0.631 nan 8.270 nan 0.000 0.456 181 F N 0.554 120.702 119.950 0.330 0.000 2.482 181 F HA 0.677 5.204 4.527 0.001 0.000 0.331 181 F C 0.118 176.029 175.800 0.185 0.000 1.115 181 F CA 0.025 58.212 58.000 0.312 0.000 0.955 181 F CB 2.017 41.253 39.000 0.393 0.000 1.136 181 F HN 0.465 nan 8.300 nan 0.000 0.452 182 T N 2.709 117.148 114.554 -0.192 0.000 2.626 182 T HA 0.500 4.851 4.350 0.000 0.000 0.299 182 T C -1.978 172.572 174.700 -0.249 0.000 1.181 182 T CA -0.344 61.622 62.100 -0.223 0.000 1.053 182 T CB 1.334 70.113 68.868 -0.149 0.000 1.566 182 T HN 0.764 nan 8.240 nan 0.000 0.486 183 D N -0.868 119.412 120.400 -0.200 0.000 2.838 183 D HA 0.281 4.922 4.640 0.000 0.000 0.334 183 D C -0.061 176.192 176.300 -0.078 0.000 1.315 183 D CA -0.268 53.672 54.000 -0.101 0.000 0.917 183 D CB -0.190 40.639 40.800 0.048 0.000 1.435 183 D HN 0.542 nan 8.370 nan 0.000 0.517 184 D N -1.054 119.322 120.400 -0.040 0.000 2.350 184 D HA -0.044 4.596 4.640 0.000 0.000 0.216 184 D C 0.426 176.708 176.300 -0.031 0.000 0.968 184 D CA 0.615 54.594 54.000 -0.035 0.000 0.894 184 D CB -0.175 40.611 40.800 -0.023 0.000 0.909 184 D HN 0.280 nan 8.370 nan 0.000 0.520 185 D N 0.491 120.873 120.400 -0.030 0.000 2.328 185 D HA 0.016 4.657 4.640 0.000 0.000 0.221 185 D C 0.278 176.546 176.300 -0.054 0.000 1.072 185 D CA 0.036 54.019 54.000 -0.028 0.000 0.850 185 D CB 0.178 40.974 40.800 -0.006 0.000 0.922 185 D HN 0.225 nan 8.370 nan 0.000 0.516 186 K N -0.082 120.270 120.400 -0.081 0.000 3.160 186 K HA -0.113 4.207 4.320 0.000 0.000 0.280 186 K C -0.367 176.159 176.600 -0.123 0.000 1.154 186 K CA 0.427 56.660 56.287 -0.090 0.000 0.822 186 K CB -2.429 30.039 32.500 -0.053 0.000 1.239 186 K HN 0.134 nan 8.250 nan 0.000 0.489 187 T N 1.480 115.910 114.554 -0.207 0.000 2.870 187 T HA 0.026 4.376 4.350 0.000 0.000 0.300 187 T C 0.303 174.786 174.700 -0.361 0.000 0.989 187 T CA -0.305 61.626 62.100 -0.281 0.000 1.139 187 T CB 0.942 69.605 68.868 -0.341 0.000 0.920 187 T HN 0.085 nan 8.240 nan 0.000 0.537 188 D N 1.581 121.890 120.400 -0.150 0.000 2.551 188 D HA 0.015 4.655 4.640 0.000 0.000 0.223 188 D C 1.166 177.515 176.300 0.082 0.000 1.144 188 D CA -0.225 53.760 54.000 -0.025 0.000 1.025 188 D CB -0.078 40.746 40.800 0.040 0.000 1.085 188 D HN 0.499 nan 8.370 nan 0.000 0.506 189 H N 1.600 120.780 119.070 0.183 0.000 2.387 189 H HA 0.095 4.651 4.556 0.000 0.000 0.299 189 H C 0.443 175.919 175.328 0.247 0.000 1.090 189 H CA 0.720 56.897 56.048 0.216 0.000 1.332 189 H CB 0.286 30.227 29.762 0.298 0.000 1.386 189 H HN 0.306 nan 8.280 nan 0.000 0.516 190 L N -0.983 120.517 121.223 0.461 0.000 2.731 190 L HA 0.286 4.626 4.340 0.000 0.000 0.256 190 L C -1.296 175.937 176.870 0.606 0.000 0.947 190 L CA -0.297 54.816 54.840 0.455 0.000 0.914 190 L CB 2.003 44.295 42.059 0.388 0.000 1.470 190 L HN -0.168 nan 8.230 nan 0.000 0.421 191 S N 2.366 118.394 115.700 0.548 0.000 2.614 191 S HA 0.838 5.308 4.470 0.000 0.000 0.288 191 S C -1.709 173.218 174.600 0.544 0.000 1.137 191 S CA -0.458 57.993 58.200 0.418 0.000 0.992 191 S CB 1.111 64.442 63.200 0.217 0.000 1.026 191 S HN 0.671 nan 8.310 nan 0.000 0.486 192 W N 1.593 123.059 121.300 0.277 0.000 3.075 192 W HA 0.831 5.491 4.660 -0.000 0.000 0.334 192 W C -1.270 175.479 176.519 0.384 0.000 1.243 192 W CA -0.818 56.721 57.345 0.324 0.000 1.170 192 W CB 0.728 30.413 29.460 0.374 0.000 1.452 192 W HN 0.559 nan 8.180 nan 0.000 0.572 193 E N 2.113 122.627 120.200 0.522 0.000 2.266 193 E HA 0.596 4.946 4.350 0.000 0.000 0.268 193 E C -0.932 176.065 176.600 0.663 0.000 0.879 193 E CA -0.760 55.872 56.400 0.387 0.000 0.762 193 E CB 1.778 31.601 29.700 0.205 0.000 1.199 193 E HN 0.589 nan 8.360 nan 0.000 0.422 194 W N 1.901 123.332 121.300 0.219 0.000 2.961 194 W HA 0.547 5.207 4.660 -0.000 0.000 0.368 194 W C -1.454 175.122 176.519 0.094 0.000 1.213 194 W CA -0.819 56.624 57.345 0.164 0.000 1.173 194 W CB 0.259 29.776 29.460 0.094 0.000 1.487 194 W HN 0.355 nan 8.180 nan 0.000 0.585 195 N N 0.816 119.664 118.700 0.247 0.000 2.321 195 N HA 0.679 5.419 4.740 0.000 0.000 0.290 195 N C -1.960 173.651 175.510 0.169 0.000 1.212 195 N CA -0.597 52.498 53.050 0.076 0.000 0.767 195 N CB 2.773 41.304 38.487 0.074 0.000 1.494 195 N HN 0.377 nan 8.380 nan 0.000 0.479 196 L N 0.668 121.963 121.223 0.121 0.000 2.436 196 L HA 0.532 4.872 4.340 0.000 0.000 0.268 196 L C -1.069 175.917 176.870 0.193 0.000 0.974 196 L CA -0.145 54.808 54.840 0.189 0.000 0.826 196 L CB 1.787 43.879 42.059 0.054 0.000 1.291 196 L HN 0.534 nan 8.230 nan 0.000 0.406 197 T N 6.074 120.733 114.554 0.174 0.000 2.809 197 T HA 0.582 4.933 4.350 0.000 0.000 0.284 197 T C -0.432 174.328 174.700 0.099 0.000 0.992 197 T CA -0.336 61.853 62.100 0.148 0.000 0.957 197 T CB 1.117 70.052 68.868 0.110 0.000 0.942 197 T HN 0.292 nan 8.240 nan 0.000 0.439 198 I N 4.088 124.723 120.570 0.108 0.000 2.304 198 I HA 0.416 4.587 4.170 0.000 0.000 0.291 198 I C 0.490 176.605 176.117 -0.003 0.000 1.018 198 I CA -0.556 60.758 61.300 0.024 0.000 1.260 198 I CB 0.674 38.715 38.000 0.068 0.000 1.390 198 I HN 0.497 nan 8.210 nan 0.000 0.475 199 K N 4.538 124.891 120.400 -0.078 0.000 2.352 199 K HA 0.397 4.717 4.320 0.000 0.000 0.240 199 K C 0.710 177.234 176.600 -0.126 0.000 1.017 199 K CA -0.909 55.332 56.287 -0.076 0.000 0.851 199 K CB 2.433 34.898 32.500 -0.058 0.000 1.261 199 K HN 0.285 nan 8.250 nan 0.000 0.451 200 K N 0.390 120.738 120.400 -0.086 0.000 2.148 200 K HA -0.066 4.255 4.320 0.000 0.000 0.204 200 K C -0.292 176.228 176.600 -0.133 0.000 1.050 200 K CA 1.491 57.725 56.287 -0.088 0.000 0.942 200 K CB 0.306 32.781 32.500 -0.041 0.000 0.724 200 K HN 0.434 nan 8.250 nan 0.000 0.446 201 D N -2.200 118.121 120.400 -0.132 0.000 2.581 201 D HA 0.124 4.765 4.640 0.000 0.000 0.232 201 D C -0.813 175.427 176.300 -0.100 0.000 1.143 201 D CA -0.568 53.373 54.000 -0.097 0.000 0.881 201 D CB 0.730 41.537 40.800 0.012 0.000 1.500 201 D HN -0.030 nan 8.370 nan 0.000 0.458 202 W N 0.000 121.317 121.300 0.028 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 202 W CA 0.000 57.363 57.345 0.030 0.000 1.226 202 W CB 0.000 29.474 29.460 0.024 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535