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_C 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 0.000 177.599 177.584 0.025 0.000 1.274 65 A CA 0.000 52.057 52.037 0.033 0.000 0.836 65 A CB 0.000 19.020 19.000 0.033 0.000 0.831 66 M N -0.442 119.170 119.600 0.020 0.000 2.604 66 M HA -0.043 4.438 4.480 0.003 0.000 0.256 66 M C -0.048 176.263 176.300 0.019 0.000 1.078 66 M CA 1.669 56.980 55.300 0.019 0.000 1.037 66 M CB -1.241 31.367 32.600 0.013 0.000 1.376 66 M HN 0.254 nan 8.290 nan 0.000 0.485 67 V N 2.803 122.730 119.914 0.022 0.000 2.293 67 V HA 0.365 4.487 4.120 0.003 0.000 0.275 67 V C -2.072 174.043 176.094 0.035 0.000 1.021 67 V CA -1.658 60.656 62.300 0.023 0.000 0.815 67 V CB 0.743 32.577 31.823 0.017 0.000 1.025 67 V HN 0.137 nan 8.190 nan 0.000 0.448 68 P HA 0.144 nan 4.420 nan 0.000 0.269 68 P C 0.841 178.179 177.300 0.063 0.000 1.215 68 P CA -0.056 63.081 63.100 0.061 0.000 0.780 68 P CB 0.753 32.497 31.700 0.074 0.000 0.898 69 N N 1.064 119.810 118.700 0.076 0.000 2.069 69 N HA -0.094 4.648 4.740 0.003 0.000 0.191 69 N C -0.206 175.347 175.510 0.071 0.000 1.031 69 N CA 1.234 54.330 53.050 0.077 0.000 0.852 69 N CB -0.114 38.427 38.487 0.090 0.000 1.018 69 N HN 0.147 nan 8.380 nan 0.000 0.423 70 V N 0.995 120.944 119.914 0.059 0.000 2.409 70 V HA 0.422 4.544 4.120 0.003 0.000 0.291 70 V C -0.748 175.374 176.094 0.047 0.000 1.020 70 V CA -0.865 61.439 62.300 0.006 0.000 0.848 70 V CB 1.831 33.487 31.823 -0.279 0.000 0.990 70 V HN -0.129 nan 8.190 nan 0.000 0.430 71 V N 5.520 125.458 119.914 0.041 0.000 2.376 71 V HA 0.343 4.465 4.120 0.003 0.000 0.287 71 V C -0.037 176.049 176.094 -0.014 0.000 1.015 71 V CA -0.715 61.599 62.300 0.023 0.000 0.834 71 V CB 1.851 33.679 31.823 0.008 0.000 1.001 71 V HN 0.624 nan 8.190 nan 0.000 0.428 72 V N 4.915 124.795 119.914 -0.058 0.000 2.479 72 V HA 0.174 4.296 4.120 0.003 0.000 0.281 72 V C 1.395 177.378 176.094 -0.186 0.000 1.031 72 V CA 0.839 63.029 62.300 -0.183 0.000 1.038 72 V CB 0.842 32.512 31.823 -0.254 0.000 0.981 72 V HN 1.077 nan 8.190 nan 0.000 0.478 73 T N 0.710 115.153 114.554 -0.185 0.000 2.969 73 T HA 0.415 4.766 4.350 0.003 0.000 0.250 73 T C 0.668 175.247 174.700 -0.202 0.000 1.021 73 T CA 0.451 62.453 62.100 -0.163 0.000 1.003 73 T CB 0.721 69.517 68.868 -0.120 0.000 1.040 73 T HN 0.937 nan 8.240 nan 0.000 0.492 74 G N 0.818 109.467 108.800 -0.252 0.000 2.742 74 G HA2 0.618 4.580 3.960 0.003 0.000 0.296 74 G HA3 0.618 4.580 3.960 0.003 0.000 0.296 74 G C -2.239 172.487 174.900 -0.290 0.000 1.436 74 G CA -0.876 44.075 45.100 -0.247 0.000 0.928 74 G HN 0.484 nan 8.290 nan 0.000 0.520 75 L N 0.642 121.684 121.223 -0.302 0.000 2.408 75 L HA 0.926 5.268 4.340 0.003 0.000 0.268 75 L C -0.869 175.860 176.870 -0.236 0.000 0.986 75 L CA -0.464 54.224 54.840 -0.253 0.000 0.820 75 L CB 2.519 44.415 42.059 -0.271 0.000 1.303 75 L HN 0.554 nan 8.230 nan 0.000 0.411 76 T N 5.118 119.549 114.554 -0.205 0.000 2.928 76 T HA 0.437 4.788 4.350 0.003 0.000 0.296 76 T C -0.565 174.020 174.700 -0.192 0.000 1.000 76 T CA -0.446 61.523 62.100 -0.217 0.000 0.989 76 T CB 1.468 70.237 68.868 -0.165 0.000 1.005 76 T HN 0.445 nan 8.240 nan 0.000 0.442 77 L N 2.991 124.049 121.223 -0.275 0.000 2.325 77 L HA 0.385 4.726 4.340 0.003 0.000 0.284 77 L C -0.028 176.780 176.870 -0.103 0.000 1.089 77 L CA -0.842 53.916 54.840 -0.137 0.000 0.836 77 L CB 0.362 42.279 42.059 -0.236 0.000 1.184 77 L HN 0.372 nan 8.230 nan 0.000 0.444 78 V N 3.287 123.199 119.914 -0.003 0.000 2.372 78 V HA 0.118 4.240 4.120 0.003 0.000 0.261 78 V C 0.091 176.219 176.094 0.056 0.000 1.055 78 V CA -0.210 62.082 62.300 -0.014 0.000 0.930 78 V CB 1.068 32.873 31.823 -0.030 0.000 1.031 78 V HN 0.881 nan 8.190 nan 0.000 0.479 79 C N 4.607 123.918 119.300 0.019 0.000 2.522 79 C HA 0.391 4.852 4.460 0.003 0.000 0.344 79 C C 1.679 176.661 174.990 -0.012 0.000 1.104 79 C CA -0.221 58.836 59.018 0.065 0.000 1.317 79 C CB 0.910 28.715 27.740 0.108 0.000 1.896 79 C HN 0.965 nan 8.230 nan 0.000 0.443 80 S N 2.426 118.128 115.700 0.003 0.000 2.382 80 S HA -0.148 4.324 4.470 0.003 0.000 0.228 80 S C 1.769 176.327 174.600 -0.070 0.000 1.027 80 S CA 1.821 60.001 58.200 -0.034 0.000 0.991 80 S CB -0.113 63.080 63.200 -0.011 0.000 0.823 80 S HN 0.943 nan 8.310 nan 0.000 0.469 81 S N 1.892 117.577 115.700 -0.025 0.000 2.481 81 S HA 0.337 4.808 4.470 0.003 0.000 0.231 81 S C 0.892 175.217 174.600 -0.458 0.000 0.996 81 S CA 0.310 58.468 58.200 -0.071 0.000 0.942 81 S CB -0.370 62.956 63.200 0.208 0.000 0.768 81 S HN 0.600 nan 8.310 nan 0.000 0.520 82 A N 3.270 125.741 122.820 -0.583 0.000 2.440 82 A HA 0.447 4.768 4.320 0.003 0.000 0.251 82 A C -0.781 176.380 177.584 -0.704 0.000 1.089 82 A CA -1.264 50.130 52.037 -1.071 0.000 0.779 82 A CB 0.195 18.849 19.000 -0.575 0.000 1.022 82 A HN 0.224 nan 8.150 nan 0.000 0.492 83 P HA 0.135 nan 4.420 nan 0.000 0.235 83 P C 0.658 177.808 177.300 -0.251 0.000 1.177 83 P CA 1.183 64.037 63.100 -0.410 0.000 0.785 83 P CB 0.382 31.862 31.700 -0.367 0.000 0.885 84 G N 0.566 109.221 108.800 -0.241 0.000 2.818 84 G HA2 0.584 4.545 3.960 0.003 0.000 0.286 84 G HA3 0.584 4.545 3.960 0.003 0.000 0.286 84 G C -2.988 171.823 174.900 -0.149 0.000 1.364 84 G CA -1.374 43.641 45.100 -0.143 0.000 0.938 84 G HN -0.154 nan 8.290 nan 0.000 0.490 85 P HA 0.375 nan 4.420 nan 0.000 0.274 85 P C -0.775 176.424 177.300 -0.168 0.000 1.231 85 P CA -0.276 62.747 63.100 -0.128 0.000 0.790 85 P CB 1.578 33.225 31.700 -0.088 0.000 0.951 86 L N 1.663 122.713 121.223 -0.289 0.000 2.594 86 L HA 0.364 4.706 4.340 0.003 0.000 0.245 86 L C 0.051 176.536 176.870 -0.642 0.000 1.460 86 L CA 0.008 54.450 54.840 -0.663 0.000 0.865 86 L CB 0.524 42.128 42.059 -0.758 0.000 1.131 86 L HN 0.322 nan 8.230 nan 0.000 0.506 87 E N 1.654 121.720 120.200 -0.225 0.000 2.248 87 E HA 0.612 4.963 4.350 0.003 0.000 0.267 87 E C -1.115 175.522 176.600 0.063 0.000 0.877 87 E CA -0.603 55.744 56.400 -0.088 0.000 0.759 87 E CB 2.900 32.547 29.700 -0.089 0.000 1.182 87 E HN 0.247 nan 8.360 nan 0.000 0.418 88 L N 2.252 123.418 121.223 -0.094 0.000 2.296 88 L HA 0.356 4.697 4.340 0.003 0.000 0.286 88 L C -0.325 176.424 176.870 -0.203 0.000 1.023 88 L CA -0.922 53.731 54.840 -0.311 0.000 0.812 88 L CB 1.117 42.722 42.059 -0.756 0.000 1.223 88 L HN 0.485 nan 8.230 nan 0.000 0.421 89 D N 3.851 124.215 120.400 -0.059 0.000 2.352 89 D HA 0.148 4.790 4.640 0.003 0.000 0.245 89 D C 0.615 176.943 176.300 0.046 0.000 1.224 89 D CA 0.030 54.017 54.000 -0.022 0.000 0.879 89 D CB 1.102 41.906 40.800 0.006 0.000 1.057 89 D HN 0.429 nan 8.370 nan 0.000 0.491 90 L N 3.011 124.179 121.223 -0.092 0.000 2.591 90 L HA 0.017 4.359 4.340 0.003 0.000 0.228 90 L C 2.069 178.895 176.870 -0.074 0.000 1.133 90 L CA 0.419 55.189 54.840 -0.116 0.000 0.880 90 L CB -0.199 41.598 42.059 -0.437 0.000 1.033 90 L HN 0.444 nan 8.230 nan 0.000 0.450 91 T N -3.400 111.123 114.554 -0.050 0.000 3.148 91 T HA 0.134 4.486 4.350 0.003 0.000 0.253 91 T C 0.975 175.665 174.700 -0.017 0.000 1.134 91 T CA 0.241 62.321 62.100 -0.033 0.000 1.051 91 T CB 0.010 68.857 68.868 -0.035 0.000 0.959 91 T HN 0.238 nan 8.240 nan 0.000 0.525 92 G N 0.370 109.168 108.800 -0.003 0.000 2.583 92 G HA2 0.416 4.377 3.960 0.003 0.000 0.280 92 G HA3 0.416 4.377 3.960 0.003 0.000 0.280 92 G C -1.089 173.765 174.900 -0.076 0.000 1.376 92 G CA -0.700 44.391 45.100 -0.015 0.000 1.043 92 G HN 0.245 nan 8.290 nan 0.000 0.538 93 D N 0.156 120.485 120.400 -0.118 0.000 2.348 93 D HA 0.066 4.707 4.640 0.003 0.000 0.259 93 D C 1.718 177.742 176.300 -0.461 0.000 1.296 93 D CA -0.076 53.810 54.000 -0.189 0.000 0.931 93 D CB 0.425 41.145 40.800 -0.132 0.000 1.067 93 D HN 0.183 nan 8.370 nan 0.000 0.503 94 L N 2.831 123.805 121.223 -0.415 0.000 2.191 94 L HA -0.129 4.213 4.340 0.003 0.000 0.212 94 L C 2.015 178.533 176.870 -0.587 0.000 1.103 94 L CA 0.803 55.271 54.840 -0.620 0.000 0.769 94 L CB -0.171 41.833 42.059 -0.092 0.000 0.908 94 L HN 0.394 nan 8.230 nan 0.000 0.438 95 E N 0.041 120.054 120.200 -0.312 0.000 2.268 95 E HA -0.136 4.215 4.350 0.003 0.000 0.195 95 E C 2.160 178.670 176.600 -0.150 0.000 0.995 95 E CA 0.879 57.184 56.400 -0.158 0.000 0.836 95 E CB 0.104 29.752 29.700 -0.087 0.000 0.763 95 E HN 0.250 nan 8.360 nan 0.000 0.491 96 S N -0.072 115.473 115.700 -0.258 0.000 2.423 96 S HA -0.084 4.388 4.470 0.003 0.000 0.231 96 S C 1.183 175.834 174.600 0.085 0.000 1.014 96 S CA 0.543 58.686 58.200 -0.095 0.000 0.965 96 S CB -0.312 62.828 63.200 -0.100 0.000 0.785 96 S HN 0.307 nan 8.310 nan 0.000 0.495 97 F N 2.087 122.073 119.950 0.060 0.000 2.307 97 F HA 0.011 4.540 4.527 0.003 0.000 0.301 97 F C 2.017 177.859 175.800 0.069 0.000 1.076 97 F CA 0.294 58.337 58.000 0.072 0.000 1.383 97 F CB -0.674 38.432 39.000 0.176 0.000 1.055 97 F HN 0.206 nan 8.300 nan 0.000 0.526 98 K N -0.018 120.516 120.400 0.224 0.000 2.243 98 K HA -0.021 4.300 4.320 0.003 0.000 0.201 98 K C 1.412 178.061 176.600 0.083 0.000 1.051 98 K CA 0.553 56.922 56.287 0.137 0.000 0.970 98 K CB 0.030 32.580 32.500 0.084 0.000 0.755 98 K HN 0.111 nan 8.250 nan 0.000 0.465 99 K N 1.191 121.636 120.400 0.075 0.000 2.410 99 K HA 0.122 4.444 4.320 0.003 0.000 0.200 99 K C 0.409 177.046 176.600 0.063 0.000 1.023 99 K CA 0.268 56.587 56.287 0.054 0.000 1.149 99 K CB 0.562 33.085 32.500 0.039 0.000 0.859 99 K HN 0.248 nan 8.250 nan 0.000 0.514 100 Q N -0.371 119.479 119.800 0.083 0.000 2.333 100 Q HA 0.433 4.774 4.340 0.003 0.000 0.266 100 Q C -0.787 175.223 176.000 0.018 0.000 1.053 100 Q CA -0.613 55.221 55.803 0.052 0.000 0.890 100 Q CB 2.246 31.020 28.738 0.060 0.000 1.337 100 Q HN -0.112 nan 8.270 nan 0.000 0.474 101 S N -0.270 115.414 115.700 -0.027 0.000 2.537 101 S HA 0.624 5.095 4.470 0.003 0.000 0.270 101 S C -1.856 172.737 174.600 -0.011 0.000 1.142 101 S CA -0.608 57.587 58.200 -0.009 0.000 0.870 101 S CB 0.603 63.847 63.200 0.074 0.000 1.112 101 S HN 0.363 nan 8.310 nan 0.000 0.466 102 F N 2.110 122.169 119.950 0.181 0.000 2.404 102 F HA 0.550 5.079 4.527 0.002 0.000 0.339 102 F C 0.321 176.198 175.800 0.128 0.000 1.105 102 F CA -0.999 57.089 58.000 0.146 0.000 1.087 102 F CB 1.278 40.372 39.000 0.156 0.000 1.143 102 F HN 0.183 nan 8.300 nan 0.000 0.491 103 V N 5.038 125.154 119.914 0.337 0.000 2.427 103 V HA 0.481 4.603 4.120 0.003 0.000 0.286 103 V C -0.096 176.121 176.094 0.205 0.000 1.034 103 V CA -0.690 61.739 62.300 0.215 0.000 0.893 103 V CB 1.538 33.478 31.823 0.196 0.000 0.982 103 V HN 0.518 nan 8.190 nan 0.000 0.452 104 L N 4.104 125.329 121.223 0.003 0.000 2.408 104 L HA 0.554 4.896 4.340 0.003 0.000 0.268 104 L C -0.085 176.471 176.870 -0.523 0.000 0.986 104 L CA -0.738 53.977 54.840 -0.208 0.000 0.820 104 L CB 2.205 44.180 42.059 -0.140 0.000 1.303 104 L HN 0.523 nan 8.230 nan 0.000 0.411 105 K N 3.033 122.722 120.400 -1.184 0.000 2.368 105 K HA 0.112 4.434 4.320 0.003 0.000 0.282 105 K C 0.014 176.360 176.600 -0.424 0.000 1.035 105 K CA -0.355 55.373 56.287 -0.931 0.000 0.973 105 K CB 0.746 32.371 32.500 -1.459 0.000 0.957 105 K HN 0.698 nan 8.250 nan 0.000 0.474 106 E N 2.691 122.743 120.200 -0.247 0.000 2.604 106 E HA -0.088 4.264 4.350 0.003 0.000 0.267 106 E C 0.669 177.224 176.600 -0.074 0.000 0.970 106 E CA 0.558 56.889 56.400 -0.116 0.000 0.956 106 E CB 0.032 29.691 29.700 -0.068 0.000 0.939 106 E HN 0.838 nan 8.360 nan 0.000 0.465 107 G N 1.687 110.477 108.800 -0.016 0.000 2.189 107 G HA2 -0.367 3.594 3.960 0.003 0.000 0.267 107 G HA3 -0.367 3.594 3.960 0.003 0.000 0.267 107 G C 0.438 175.370 174.900 0.053 0.000 0.975 107 G CA 0.341 45.451 45.100 0.018 0.000 0.644 107 G HN 1.250 nan 8.290 nan 0.000 0.537 108 V N -1.844 118.110 119.914 0.065 0.000 2.963 108 V HA 0.609 4.730 4.120 0.003 0.000 0.306 108 V C 0.491 176.712 176.094 0.211 0.000 1.077 108 V CA -0.640 61.748 62.300 0.147 0.000 1.124 108 V CB 1.274 33.228 31.823 0.220 0.000 0.987 108 V HN 0.342 nan 8.190 nan 0.000 0.487 109 E N 2.927 123.239 120.200 0.186 0.000 2.283 109 E HA 0.538 4.889 4.350 0.003 0.000 0.278 109 E C -1.124 175.624 176.600 0.248 0.000 1.027 109 E CA -0.225 56.267 56.400 0.153 0.000 0.843 109 E CB 1.280 31.026 29.700 0.076 0.000 1.062 109 E HN 0.855 nan 8.360 nan 0.000 0.401 110 Y N -0.179 120.148 120.300 0.046 0.000 2.638 110 Y HA 0.591 5.143 4.550 0.003 0.000 0.335 110 Y C -1.035 174.875 175.900 0.016 0.000 1.155 110 Y CA -1.386 56.736 58.100 0.035 0.000 1.046 110 Y CB 1.031 39.526 38.460 0.059 0.000 1.303 110 Y HN 0.265 nan 8.280 nan 0.000 0.460 111 R N 1.650 122.171 120.500 0.035 0.000 2.832 111 R HA 0.714 5.055 4.340 0.003 0.000 0.271 111 R C -1.263 175.097 176.300 0.101 0.000 0.996 111 R CA -1.068 54.999 56.100 -0.055 0.000 0.977 111 R CB 2.389 32.631 30.300 -0.097 0.000 1.168 111 R HN 0.713 nan 8.270 nan 0.000 0.482 112 I N 1.345 121.941 120.570 0.043 0.000 2.396 112 I HA 0.248 4.420 4.170 0.003 0.000 0.292 112 I C 0.053 176.116 176.117 -0.090 0.000 0.999 112 I CA -0.187 61.147 61.300 0.056 0.000 1.310 112 I CB 1.133 39.234 38.000 0.169 0.000 1.404 112 I HN 0.296 nan 8.210 nan 0.000 0.496 113 K N 6.777 127.122 120.400 -0.091 0.000 2.450 113 K HA 0.489 4.811 4.320 0.003 0.000 0.257 113 K C -1.278 175.270 176.600 -0.087 0.000 0.953 113 K CA -0.627 55.597 56.287 -0.105 0.000 0.844 113 K CB 0.991 33.431 32.500 -0.099 0.000 1.103 113 K HN 0.418 nan 8.250 nan 0.000 0.429 114 I N 3.331 123.882 120.570 -0.031 0.000 2.315 114 I HA 0.191 4.363 4.170 0.003 0.000 0.291 114 I C -0.092 176.060 176.117 0.058 0.000 1.006 114 I CA -0.362 60.923 61.300 -0.026 0.000 1.265 114 I CB 1.153 39.123 38.000 -0.050 0.000 1.387 114 I HN 0.537 nan 8.210 nan 0.000 0.475 115 S N 7.468 123.142 115.700 -0.044 0.000 2.489 115 S HA 0.802 5.274 4.470 0.003 0.000 0.291 115 S C -0.493 174.087 174.600 -0.032 0.000 1.151 115 S CA -0.511 57.655 58.200 -0.057 0.000 1.082 115 S CB 1.229 64.354 63.200 -0.125 0.000 1.019 115 S HN 0.458 nan 8.310 nan 0.000 0.492 116 F N -0.247 119.580 119.950 -0.205 0.000 2.654 116 F HA 0.741 5.270 4.527 0.003 0.000 0.308 116 F C -0.938 174.816 175.800 -0.077 0.000 1.108 116 F CA -1.350 56.515 58.000 -0.225 0.000 0.957 116 F CB 1.239 39.991 39.000 -0.413 0.000 1.309 116 F HN 0.343 nan 8.300 nan 0.000 0.446 117 R N 1.555 122.052 120.500 -0.005 0.000 2.711 117 R HA 0.819 5.160 4.340 0.003 0.000 0.284 117 R C -1.716 174.664 176.300 0.133 0.000 0.968 117 R CA -1.375 54.714 56.100 -0.018 0.000 0.924 117 R CB 2.660 32.930 30.300 -0.050 0.000 1.162 117 R HN 0.587 nan 8.270 nan 0.000 0.465 118 V N 2.771 122.796 119.914 0.185 0.000 2.378 118 V HA 0.203 4.325 4.120 0.003 0.000 0.288 118 V C 0.032 176.206 176.094 0.133 0.000 1.016 118 V CA -0.702 61.724 62.300 0.210 0.000 0.840 118 V CB 1.477 33.495 31.823 0.324 0.000 0.994 118 V HN 0.793 nan 8.190 nan 0.000 0.431 119 N N 3.079 121.834 118.700 0.092 0.000 2.322 119 N HA 0.121 4.863 4.740 0.003 0.000 0.181 119 N C 1.399 176.945 175.510 0.059 0.000 1.088 119 N CA 0.250 53.336 53.050 0.060 0.000 0.885 119 N CB 1.083 39.593 38.487 0.039 0.000 1.013 119 N HN 0.666 nan 8.380 nan 0.000 0.472 120 R N 0.387 120.929 120.500 0.071 0.000 2.840 120 R HA 0.086 4.428 4.340 0.003 0.000 0.173 120 R C -0.678 175.663 176.300 0.068 0.000 0.791 120 R CA 0.297 56.433 56.100 0.061 0.000 1.069 120 R CB 0.804 31.136 30.300 0.054 0.000 1.537 120 R HN 0.195 nan 8.270 nan 0.000 0.609 121 E N 0.228 120.476 120.200 0.081 0.000 2.429 121 E HA 0.343 4.694 4.350 0.003 0.000 0.276 121 E C -0.837 175.819 176.600 0.094 0.000 0.953 121 E CA -0.877 55.571 56.400 0.078 0.000 0.787 121 E CB 1.710 31.450 29.700 0.066 0.000 1.307 121 E HN 0.036 nan 8.360 nan 0.000 0.458 122 I N 1.160 121.781 120.570 0.084 0.000 2.754 122 I HA 0.121 4.293 4.170 0.003 0.000 0.285 122 I C -0.482 175.691 176.117 0.094 0.000 1.166 122 I CA -0.390 60.963 61.300 0.089 0.000 1.417 122 I CB 0.784 38.821 38.000 0.061 0.000 1.382 122 I HN 0.297 nan 8.210 nan 0.000 0.588 123 V N 4.997 124.978 119.914 0.112 0.000 2.483 123 V HA 0.299 4.420 4.120 0.003 0.000 0.297 123 V C -0.066 176.088 176.094 0.100 0.000 1.027 123 V CA -0.524 61.844 62.300 0.114 0.000 0.855 123 V CB 1.723 33.619 31.823 0.121 0.000 0.995 123 V HN 0.876 nan 8.190 nan 0.000 0.424 124 S N 2.791 118.533 115.700 0.070 0.000 2.593 124 S HA 0.754 5.226 4.470 0.003 0.000 0.297 124 S C 0.757 175.374 174.600 0.029 0.000 1.112 124 S CA 0.139 58.365 58.200 0.043 0.000 1.043 124 S CB 1.667 64.881 63.200 0.024 0.000 1.054 124 S HN 2.356 nan 8.310 nan 0.000 0.516 125 G N 2.235 111.040 108.800 0.008 0.000 2.272 125 G HA2 -0.215 3.747 3.960 0.003 0.000 0.280 125 G HA3 -0.215 3.747 3.960 0.003 0.000 0.280 125 G C 0.080 174.938 174.900 -0.071 0.000 1.067 125 G CA 0.149 45.235 45.100 -0.023 0.000 0.902 125 G HN 0.765 nan 8.290 nan 0.000 0.500 126 M N -0.470 119.077 119.600 -0.088 0.000 2.248 126 M HA 0.235 4.717 4.480 0.003 0.000 0.345 126 M C 0.670 176.749 176.300 -0.369 0.000 1.243 126 M CA 1.041 56.172 55.300 -0.282 0.000 1.090 126 M CB 0.788 33.189 32.600 -0.331 0.000 1.683 126 M HN 0.263 nan 8.290 nan 0.000 0.450 127 K N 2.441 122.520 120.400 -0.536 0.000 2.468 127 K HA 0.360 4.681 4.320 0.003 0.000 0.252 127 K C -2.023 174.323 176.600 -0.423 0.000 0.932 127 K CA -0.646 55.414 56.287 -0.378 0.000 0.794 127 K CB 2.291 34.654 32.500 -0.228 0.000 1.241 127 K HN 0.534 nan 8.250 nan 0.000 0.428 128 Y N 4.791 124.927 120.300 -0.272 0.000 2.335 128 Y HA 0.515 5.067 4.550 0.003 0.000 0.338 128 Y C -1.127 174.856 175.900 0.137 0.000 0.977 128 Y CA -0.924 57.192 58.100 0.027 0.000 1.114 128 Y CB 0.761 39.340 38.460 0.198 0.000 1.182 128 Y HN 0.412 nan 8.280 nan 0.000 0.463 129 I N 5.943 126.239 120.570 -0.456 0.000 2.509 129 I HA 0.414 4.586 4.170 0.003 0.000 0.293 129 I C -0.847 174.931 176.117 -0.565 0.000 1.020 129 I CA -0.847 60.192 61.300 -0.436 0.000 1.088 129 I CB 2.128 39.994 38.000 -0.224 0.000 1.267 129 I HN 0.491 nan 8.210 nan 0.000 0.430 130 Q N 4.904 124.448 119.800 -0.427 0.000 2.321 130 Q HA 0.452 4.794 4.340 0.003 0.000 0.270 130 Q C -1.402 174.422 176.000 -0.292 0.000 1.032 130 Q CA -0.708 54.961 55.803 -0.223 0.000 0.784 130 Q CB 2.089 30.838 28.738 0.017 0.000 1.264 130 Q HN 0.599 nan 8.270 nan 0.000 0.448 131 H N 1.256 120.284 119.070 -0.070 0.000 2.469 131 H HA 0.411 4.968 4.556 0.003 0.000 0.342 131 H C -0.710 174.576 175.328 -0.069 0.000 1.115 131 H CA -0.568 55.426 56.048 -0.090 0.000 1.204 131 H CB 2.007 31.748 29.762 -0.035 0.000 1.492 131 H HN 0.473 nan 8.280 nan 0.000 0.499 132 T N 3.276 117.772 114.554 -0.096 0.000 2.823 132 T HA 0.393 4.745 4.350 0.003 0.000 0.279 132 T C -0.756 173.764 174.700 -0.299 0.000 0.998 132 T CA -0.616 61.440 62.100 -0.073 0.000 0.994 132 T CB 0.643 69.487 68.868 -0.040 0.000 0.960 132 T HN 0.328 nan 8.240 nan 0.000 0.448 133 Y N 0.969 121.300 120.300 0.052 0.000 2.499 133 Y HA 0.666 5.217 4.550 0.003 0.000 0.347 133 Y C 0.378 176.305 175.900 0.045 0.000 0.987 133 Y CA -1.262 56.858 58.100 0.033 0.000 1.044 133 Y CB 1.870 40.321 38.460 -0.015 0.000 1.245 133 Y HN 0.400 nan 8.280 nan 0.000 0.461 134 R N 2.523 123.085 120.500 0.104 0.000 2.502 134 R HA 0.305 4.647 4.340 0.003 0.000 0.300 134 R C -0.788 175.480 176.300 -0.053 0.000 0.984 134 R CA -0.706 55.341 56.100 -0.088 0.000 0.882 134 R CB 0.703 30.880 30.300 -0.205 0.000 1.180 134 R HN 0.660 nan 8.270 nan 0.000 0.444 135 K N 2.608 122.961 120.400 -0.078 0.000 3.156 135 K HA -0.235 4.087 4.320 0.003 0.000 0.266 135 K C 0.522 177.127 176.600 0.007 0.000 0.966 135 K CA 1.215 57.477 56.287 -0.041 0.000 0.719 135 K CB -1.477 30.989 32.500 -0.056 0.000 1.333 135 K HN 1.188 nan 8.250 nan 0.000 0.468 136 G N -1.900 106.929 108.800 0.048 0.000 2.179 136 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 136 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 136 G C 0.174 175.181 174.900 0.178 0.000 0.977 136 G CA 0.232 45.368 45.100 0.060 0.000 0.641 136 G HN 0.296 nan 8.290 nan 0.000 0.533 137 V N 1.162 121.178 119.914 0.169 0.000 2.435 137 V HA 0.498 4.619 4.120 0.003 0.000 0.290 137 V C 0.671 176.802 176.094 0.062 0.000 1.030 137 V CA -0.876 61.497 62.300 0.121 0.000 0.881 137 V CB 1.835 33.680 31.823 0.037 0.000 0.983 137 V HN 0.355 nan 8.190 nan 0.000 0.445 138 K N 4.175 124.541 120.400 -0.057 0.000 2.339 138 K HA 0.326 4.648 4.320 0.003 0.000 0.286 138 K C 0.656 177.119 176.600 -0.228 0.000 1.050 138 K CA -0.175 55.847 56.287 -0.442 0.000 0.956 138 K CB 0.561 32.845 32.500 -0.361 0.000 0.990 138 K HN 0.786 nan 8.250 nan 0.000 0.475 139 I N -0.696 119.739 120.570 -0.226 0.000 4.288 139 I HA 0.396 4.568 4.170 0.003 0.000 0.331 139 I C -0.414 175.647 176.117 -0.093 0.000 1.322 139 I CA -0.385 60.856 61.300 -0.097 0.000 1.149 139 I CB 0.631 38.627 38.000 -0.007 0.000 1.112 139 I HN 0.361 nan 8.210 nan 0.000 0.403 140 D N 1.458 121.772 120.400 -0.143 0.000 2.706 140 D HA 0.401 5.043 4.640 0.003 0.000 0.227 140 D C -1.662 174.541 176.300 -0.162 0.000 1.233 140 D CA -0.444 53.483 54.000 -0.121 0.000 0.768 140 D CB 2.489 43.237 40.800 -0.087 0.000 1.490 140 D HN 0.158 nan 8.370 nan 0.000 0.458 141 K N 1.396 121.676 120.400 -0.200 0.000 2.482 141 K HA 0.718 5.040 4.320 0.003 0.000 0.251 141 K C -1.577 174.834 176.600 -0.316 0.000 0.936 141 K CA -0.403 55.651 56.287 -0.387 0.000 0.791 141 K CB 1.725 33.975 32.500 -0.417 0.000 1.213 141 K HN 0.385 nan 8.250 nan 0.000 0.428 142 T N 2.110 116.445 114.554 -0.365 0.000 2.909 142 T HA 0.406 4.758 4.350 0.003 0.000 0.299 142 T C -1.640 172.723 174.700 -0.561 0.000 1.073 142 T CA -0.839 61.010 62.100 -0.418 0.000 0.999 142 T CB 1.501 70.159 68.868 -0.350 0.000 1.098 142 T HN 0.489 nan 8.240 nan 0.000 0.477 143 D N 0.887 120.892 120.400 -0.658 0.000 2.619 143 D HA 0.513 5.154 4.640 0.003 0.000 0.241 143 D C -1.302 174.616 176.300 -0.637 0.000 1.087 143 D CA -0.264 53.432 54.000 -0.507 0.000 0.851 143 D CB 1.681 42.312 40.800 -0.282 0.000 1.474 143 D HN 0.452 nan 8.370 nan 0.000 0.478 144 Y N 0.353 120.664 120.300 0.019 0.000 2.373 144 Y HA 0.336 4.888 4.550 0.003 0.000 0.336 144 Y C 0.245 176.091 175.900 -0.090 0.000 0.979 144 Y CA -0.987 57.158 58.100 0.075 0.000 1.080 144 Y CB 1.717 40.354 38.460 0.295 0.000 1.190 144 Y HN 0.085 nan 8.280 nan 0.000 0.446 145 M N 3.542 123.192 119.600 0.083 0.000 2.146 145 M HA 0.168 4.650 4.480 0.003 0.000 0.352 145 M C 0.371 176.637 176.300 -0.057 0.000 1.343 145 M CA 0.122 55.414 55.300 -0.013 0.000 1.115 145 M CB 1.291 33.898 32.600 0.012 0.000 1.657 145 M HN 0.783 nan 8.290 nan 0.000 0.471 146 V N 3.004 122.803 119.914 -0.191 0.000 2.672 146 V HA 0.380 4.502 4.120 0.003 0.000 0.242 146 V C 1.116 177.307 176.094 0.161 0.000 1.059 146 V CA 1.122 63.296 62.300 -0.209 0.000 1.081 146 V CB -0.171 31.378 31.823 -0.457 0.000 0.752 146 V HN 1.067 nan 8.190 nan 0.000 0.472 147 G N -0.191 108.675 108.800 0.110 0.000 2.331 147 G HA2 -0.033 3.929 3.960 0.003 0.000 0.479 147 G HA3 -0.033 3.929 3.960 0.003 0.000 0.479 147 G C -0.655 174.306 174.900 0.101 0.000 1.262 147 G CA -0.248 44.909 45.100 0.095 0.000 1.029 147 G HN 0.248 nan 8.290 nan 0.000 0.487 148 S N -0.190 115.457 115.700 -0.088 0.000 2.462 148 S HA 0.764 5.235 4.470 0.003 0.000 0.294 148 S C -1.175 173.228 174.600 -0.328 0.000 1.144 148 S CA -0.213 57.943 58.200 -0.075 0.000 1.088 148 S CB 1.141 64.300 63.200 -0.069 0.000 1.009 148 S HN 0.545 nan 8.310 nan 0.000 0.484 149 Y N 0.314 120.585 120.300 -0.048 0.000 2.457 149 Y HA 0.600 5.152 4.550 0.003 0.000 0.343 149 Y C 0.695 176.587 175.900 -0.013 0.000 0.994 149 Y CA -0.806 57.219 58.100 -0.125 0.000 1.031 149 Y CB 1.938 40.244 38.460 -0.256 0.000 1.246 149 Y HN 0.800 nan 8.280 nan 0.000 0.449 150 G N 2.026 110.912 108.800 0.144 0.000 2.531 150 G HA2 0.632 4.594 3.960 0.003 0.000 0.313 150 G HA3 0.632 4.594 3.960 0.003 0.000 0.313 150 G C -2.971 172.101 174.900 0.287 0.000 1.238 150 G CA -1.974 43.233 45.100 0.178 0.000 0.994 150 G HN 0.274 nan 8.290 nan 0.000 0.493 151 P HA 0.345 nan 4.420 nan 0.000 0.278 151 P C -0.539 176.855 177.300 0.157 0.000 1.238 151 P CA -0.264 62.948 63.100 0.187 0.000 0.794 151 P CB 1.144 32.911 31.700 0.111 0.000 0.955 152 R N 0.448 121.000 120.500 0.086 0.000 2.716 152 R HA 0.715 5.056 4.340 0.003 0.000 0.271 152 R C 0.300 176.544 176.300 -0.094 0.000 1.028 152 R CA -0.809 55.277 56.100 -0.023 0.000 0.883 152 R CB 0.276 30.528 30.300 -0.080 0.000 1.250 152 R HN 0.217 nan 8.270 nan 0.000 0.465 153 A N 1.398 124.160 122.820 -0.098 0.000 1.865 153 A HA 0.115 4.437 4.320 0.003 0.000 0.217 153 A C 1.145 178.633 177.584 -0.159 0.000 1.191 153 A CA 1.608 53.581 52.037 -0.105 0.000 0.623 153 A CB -0.875 18.077 19.000 -0.080 0.000 0.826 153 A HN 0.852 nan 8.150 nan 0.000 0.444 154 A N -0.639 122.047 122.820 -0.223 0.000 2.340 154 A HA 0.610 4.931 4.320 0.003 0.000 0.268 154 A C 0.685 178.028 177.584 -0.403 0.000 1.100 154 A CA -0.016 51.862 52.037 -0.265 0.000 0.803 154 A CB -0.156 18.697 19.000 -0.245 0.000 1.043 154 A HN 1.497 nan 8.150 nan 0.000 0.488 155 A N 1.188 123.809 122.820 -0.332 0.000 2.520 155 A HA 0.420 4.742 4.320 0.003 0.000 0.235 155 A C -0.458 176.791 177.584 -0.560 0.000 1.065 155 A CA 0.368 52.165 52.037 -0.399 0.000 0.764 155 A CB -0.330 18.511 19.000 -0.265 0.000 1.002 155 A HN 0.664 nan 8.150 nan 0.000 0.502 156 Y N 0.636 120.572 120.300 -0.607 0.000 2.301 156 Y HA 0.407 4.959 4.550 0.003 0.000 0.325 156 Y C 0.740 176.280 175.900 -0.599 0.000 1.203 156 Y CA -0.078 57.608 58.100 -0.690 0.000 1.255 156 Y CB 1.047 38.769 38.460 -1.230 0.000 1.232 156 Y HN 0.586 nan 8.280 nan 0.000 0.501 157 E N 2.695 122.851 120.200 -0.073 0.000 2.210 157 E HA 0.234 4.586 4.350 0.003 0.000 0.266 157 E C -1.719 175.024 176.600 0.239 0.000 0.883 157 E CA -0.777 55.651 56.400 0.047 0.000 0.761 157 E CB 2.567 32.262 29.700 -0.009 0.000 1.156 157 E HN 0.475 nan 8.360 nan 0.000 0.412 158 F N 2.993 123.051 119.950 0.179 0.000 2.427 158 F HA 0.404 4.933 4.527 0.003 0.000 0.346 158 F C -1.422 174.391 175.800 0.022 0.000 1.120 158 F CA -0.985 57.110 58.000 0.159 0.000 1.033 158 F CB 0.668 39.798 39.000 0.217 0.000 1.126 158 F HN 0.291 nan 8.300 nan 0.000 0.462 159 L N 5.396 126.155 121.223 -0.774 0.000 2.307 159 L HA 0.459 4.801 4.340 0.003 0.000 0.284 159 L C 0.387 176.625 176.870 -1.054 0.000 1.023 159 L CA -0.492 53.934 54.840 -0.690 0.000 0.810 159 L CB 1.848 43.705 42.059 -0.337 0.000 1.231 159 L HN 0.768 nan 8.230 nan 0.000 0.423 160 T N 0.801 114.913 114.554 -0.737 0.000 2.828 160 T HA 0.499 4.851 4.350 0.003 0.000 0.290 160 T C -2.360 172.173 174.700 -0.279 0.000 1.019 160 T CA -1.635 60.123 62.100 -0.569 0.000 1.031 160 T CB 0.573 69.149 68.868 -0.485 0.000 1.001 160 T HN 0.253 nan 8.240 nan 0.000 0.531 161 P HA 0.142 nan 4.420 nan 0.000 0.269 161 P C -0.408 176.830 177.300 -0.103 0.000 1.217 161 P CA -0.547 62.519 63.100 -0.057 0.000 0.783 161 P CB 0.162 31.882 31.700 0.034 0.000 0.898 162 V N 1.761 121.616 119.914 -0.098 0.000 2.599 162 V HA 0.008 4.129 4.120 0.003 0.000 0.300 162 V C 0.909 176.909 176.094 -0.156 0.000 1.034 162 V CA 0.653 62.874 62.300 -0.131 0.000 1.115 162 V CB -0.752 31.024 31.823 -0.078 0.000 0.934 162 V HN 0.626 nan 8.190 nan 0.000 0.485 163 E N 3.447 123.466 120.200 -0.303 0.000 2.339 163 E HA 0.706 5.057 4.350 0.003 0.000 0.262 163 E C -1.051 175.400 176.600 -0.248 0.000 0.934 163 E CA -1.084 55.142 56.400 -0.290 0.000 0.802 163 E CB 2.504 31.996 29.700 -0.347 0.000 1.275 163 E HN 0.625 nan 8.360 nan 0.000 0.427 164 E N 0.107 120.259 120.200 -0.079 0.000 2.187 164 E HA 0.474 4.825 4.350 0.003 0.000 0.268 164 E C -0.974 175.707 176.600 0.134 0.000 0.896 164 E CA -0.829 55.601 56.400 0.050 0.000 0.766 164 E CB 1.907 31.625 29.700 0.029 0.000 1.142 164 E HN 0.618 nan 8.360 nan 0.000 0.408 165 A N 4.930 127.896 122.820 0.242 0.000 2.531 165 A HA 0.228 4.549 4.320 0.003 0.000 0.236 165 A C -2.205 175.412 177.584 0.054 0.000 1.062 165 A CA -0.941 51.200 52.037 0.174 0.000 0.760 165 A CB -0.349 18.705 19.000 0.089 0.000 0.995 165 A HN 0.368 nan 8.150 nan 0.000 0.501 166 P HA 0.165 nan 4.420 nan 0.000 0.267 166 P C -0.438 176.868 177.300 0.011 0.000 1.201 166 P CA 0.183 63.283 63.100 -0.001 0.000 0.775 166 P CB 0.397 32.088 31.700 -0.015 0.000 0.854 167 K N 0.831 121.240 120.400 0.015 0.000 2.464 167 K HA 0.633 4.955 4.320 0.003 0.000 0.253 167 K C -1.011 175.597 176.600 0.014 0.000 0.933 167 K CA -0.529 55.763 56.287 0.008 0.000 0.801 167 K CB 1.743 34.245 32.500 0.004 0.000 1.271 167 K HN 0.781 nan 8.250 nan 0.000 0.430 168 G N 3.116 111.922 108.800 0.010 0.000 2.742 168 G HA2 -0.149 3.813 3.960 0.003 0.000 0.686 168 G HA3 -0.149 3.813 3.960 0.003 0.000 0.686 168 G C 0.195 175.105 174.900 0.017 0.000 1.220 168 G CA -0.168 44.940 45.100 0.013 0.000 0.783 168 G HN 0.640 nan 8.290 nan 0.000 0.646 169 M N 1.264 120.871 119.600 0.012 0.000 2.106 169 M HA -0.105 4.377 4.480 0.003 0.000 0.259 169 M C 2.263 178.573 176.300 0.017 0.000 1.068 169 M CA 1.794 57.101 55.300 0.011 0.000 1.100 169 M CB -0.291 32.312 32.600 0.006 0.000 1.351 169 M HN 0.561 nan 8.290 nan 0.000 0.404 170 L N 0.314 121.549 121.223 0.019 0.000 2.275 170 L HA -0.028 4.313 4.340 0.003 0.000 0.215 170 L C 2.434 179.328 176.870 0.039 0.000 1.119 170 L CA 1.720 56.572 54.840 0.021 0.000 0.790 170 L CB -1.291 40.778 42.059 0.017 0.000 0.919 170 L HN 0.374 nan 8.230 nan 0.000 0.443 171 A N -1.607 121.251 122.820 0.063 0.000 2.267 171 A HA 0.122 4.444 4.320 0.003 0.000 0.213 171 A C 1.346 179.035 177.584 0.174 0.000 1.192 171 A CA -0.210 51.903 52.037 0.126 0.000 0.851 171 A CB -0.095 18.969 19.000 0.107 0.000 0.881 171 A HN 0.218 nan 8.150 nan 0.000 0.494 172 R N -0.806 119.754 120.500 0.100 0.000 2.649 172 R HA 0.510 4.852 4.340 0.003 0.000 0.270 172 R C 0.699 177.042 176.300 0.071 0.000 1.105 172 R CA 0.761 56.921 56.100 0.100 0.000 1.193 172 R CB 0.368 30.692 30.300 0.040 0.000 1.120 172 R HN 0.503 nan 8.270 nan 0.000 0.561 173 G N -0.172 108.670 108.800 0.069 0.000 2.331 173 G HA2 -0.138 3.824 3.960 0.003 0.000 0.479 173 G HA3 -0.138 3.824 3.960 0.003 0.000 0.479 173 G C -1.230 173.672 174.900 0.002 0.000 1.262 173 G CA -0.916 44.175 45.100 -0.016 0.000 1.029 173 G HN 0.476 nan 8.290 nan 0.000 0.487 174 S N -0.363 115.271 115.700 -0.109 0.000 2.541 174 S HA 0.788 5.259 4.470 0.003 0.000 0.283 174 S C -1.200 173.260 174.600 -0.232 0.000 1.196 174 S CA -0.166 58.006 58.200 -0.048 0.000 1.062 174 S CB 1.065 64.248 63.200 -0.029 0.000 1.009 174 S HN 0.526 nan 8.310 nan 0.000 0.502 175 Y N 0.691 120.987 120.300 -0.007 0.000 2.477 175 Y HA 0.497 5.049 4.550 0.002 0.000 0.347 175 Y C 0.324 176.187 175.900 -0.061 0.000 0.981 175 Y CA -0.813 57.276 58.100 -0.019 0.000 1.033 175 Y CB 1.891 40.335 38.460 -0.027 0.000 1.245 175 Y HN 0.674 nan 8.280 nan 0.000 0.455 176 S N 3.115 118.883 115.700 0.113 0.000 2.532 176 S HA 0.838 5.309 4.470 0.003 0.000 0.301 176 S C -1.116 173.455 174.600 -0.048 0.000 1.083 176 S CA -0.731 57.456 58.200 -0.022 0.000 1.025 176 S CB 1.256 64.441 63.200 -0.024 0.000 1.056 176 S HN 0.519 nan 8.310 nan 0.000 0.494 177 I N 1.686 122.045 120.570 -0.352 0.000 2.465 177 I HA 0.418 4.590 4.170 0.003 0.000 0.291 177 I C -0.355 175.597 176.117 -0.276 0.000 1.014 177 I CA -0.746 60.291 61.300 -0.437 0.000 1.093 177 I CB 2.079 39.455 38.000 -1.040 0.000 1.267 177 I HN 0.598 nan 8.210 nan 0.000 0.431 178 K N 4.503 124.890 120.400 -0.021 0.000 2.293 178 K HA 0.488 4.809 4.320 0.003 0.000 0.267 178 K C -0.679 175.890 176.600 -0.052 0.000 1.010 178 K CA -0.339 55.938 56.287 -0.017 0.000 0.875 178 K CB 1.878 34.412 32.500 0.057 0.000 1.106 178 K HN 0.489 nan 8.250 nan 0.000 0.450 179 S N 2.530 118.066 115.700 -0.273 0.000 2.475 179 S HA 0.516 4.988 4.470 0.003 0.000 0.298 179 S C -0.531 173.726 174.600 -0.572 0.000 1.119 179 S CA -0.825 57.066 58.200 -0.516 0.000 1.085 179 S CB 1.057 63.721 63.200 -0.894 0.000 1.028 179 S HN 0.381 nan 8.310 nan 0.000 0.489 180 R N 1.146 121.477 120.500 -0.282 0.000 2.750 180 R HA 0.615 4.956 4.340 0.003 0.000 0.281 180 R C -1.656 174.806 176.300 0.270 0.000 0.972 180 R CA -0.701 55.401 56.100 0.003 0.000 0.912 180 R CB 0.996 31.306 30.300 0.016 0.000 1.187 180 R HN 0.615 nan 8.270 nan 0.000 0.464 181 F N 0.421 120.545 119.950 0.290 0.000 2.493 181 F HA 0.660 5.188 4.527 0.003 0.000 0.329 181 F C -0.063 175.870 175.800 0.221 0.000 1.126 181 F CA -0.006 58.182 58.000 0.312 0.000 0.937 181 F CB 2.045 41.297 39.000 0.420 0.000 1.146 181 F HN 0.449 nan 8.300 nan 0.000 0.442 182 T N 2.844 117.299 114.554 -0.165 0.000 2.647 182 T HA 0.605 4.957 4.350 0.003 0.000 0.295 182 T C -1.844 172.768 174.700 -0.147 0.000 1.126 182 T CA -0.277 61.759 62.100 -0.107 0.000 1.040 182 T CB 1.392 70.200 68.868 -0.099 0.000 1.472 182 T HN 0.761 nan 8.240 nan 0.000 0.500 183 D N -0.902 119.442 120.400 -0.092 0.000 2.838 183 D HA 0.295 4.937 4.640 0.003 0.000 0.334 183 D C -0.139 176.135 176.300 -0.042 0.000 1.315 183 D CA -0.313 53.663 54.000 -0.040 0.000 0.917 183 D CB -0.141 40.733 40.800 0.123 0.000 1.435 183 D HN 0.520 nan 8.370 nan 0.000 0.517 184 D N -1.415 118.974 120.400 -0.018 0.000 2.355 184 D HA -0.024 4.617 4.640 0.003 0.000 0.218 184 D C 0.345 176.637 176.300 -0.013 0.000 1.004 184 D CA 0.398 54.385 54.000 -0.021 0.000 0.880 184 D CB -0.232 40.558 40.800 -0.018 0.000 0.911 184 D HN 0.278 nan 8.370 nan 0.000 0.528 185 D N 0.835 121.232 120.400 -0.004 0.000 2.349 185 D HA -0.022 4.619 4.640 0.003 0.000 0.224 185 D C 0.498 176.779 176.300 -0.032 0.000 1.029 185 D CA 0.195 54.190 54.000 -0.007 0.000 0.879 185 D CB 0.056 40.864 40.800 0.013 0.000 0.906 185 D HN 0.282 nan 8.370 nan 0.000 0.528 186 K N -0.430 119.940 120.400 -0.051 0.000 3.209 186 K HA -0.130 4.192 4.320 0.003 0.000 0.289 186 K C -0.318 176.218 176.600 -0.105 0.000 1.191 186 K CA 0.497 56.742 56.287 -0.069 0.000 0.851 186 K CB -2.162 30.311 32.500 -0.045 0.000 1.242 186 K HN 0.127 nan 8.250 nan 0.000 0.480 187 T N 1.479 115.933 114.554 -0.167 0.000 2.902 187 T HA -0.028 4.323 4.350 0.003 0.000 0.301 187 T C 0.263 174.755 174.700 -0.347 0.000 1.012 187 T CA -0.209 61.731 62.100 -0.266 0.000 1.151 187 T CB 0.663 69.299 68.868 -0.387 0.000 0.946 187 T HN 0.070 nan 8.240 nan 0.000 0.542 188 D N 1.633 121.923 120.400 -0.184 0.000 2.470 188 D HA 0.022 4.664 4.640 0.003 0.000 0.226 188 D C 1.236 177.524 176.300 -0.020 0.000 1.196 188 D CA -0.186 53.770 54.000 -0.072 0.000 0.979 188 D CB 0.029 40.836 40.800 0.012 0.000 1.059 188 D HN 0.514 nan 8.370 nan 0.000 0.515 189 H N 2.032 121.226 119.070 0.205 0.000 2.321 189 H HA 0.035 4.593 4.556 0.003 0.000 0.300 189 H C 0.537 176.018 175.328 0.254 0.000 1.087 189 H CA 0.767 56.960 56.048 0.242 0.000 1.319 189 H CB 0.347 30.321 29.762 0.355 0.000 1.379 189 H HN 0.299 nan 8.280 nan 0.000 0.501 190 L N -0.696 120.814 121.223 0.478 0.000 2.653 190 L HA 0.335 4.676 4.340 0.003 0.000 0.257 190 L C -1.180 176.039 176.870 0.582 0.000 0.969 190 L CA -0.367 54.752 54.840 0.465 0.000 0.869 190 L CB 2.352 44.664 42.059 0.421 0.000 1.439 190 L HN -0.121 nan 8.230 nan 0.000 0.414 191 S N 1.919 117.918 115.700 0.499 0.000 2.538 191 S HA 0.879 5.350 4.470 0.003 0.000 0.288 191 S C -1.746 173.166 174.600 0.520 0.000 1.108 191 S CA -0.458 57.968 58.200 0.377 0.000 0.971 191 S CB 1.397 64.702 63.200 0.176 0.000 1.041 191 S HN 0.704 nan 8.310 nan 0.000 0.483 192 W N 1.057 122.518 121.300 0.268 0.000 3.066 192 W HA 0.775 5.436 4.660 0.002 0.000 0.330 192 W C -1.613 175.142 176.519 0.394 0.000 1.253 192 W CA -0.709 56.825 57.345 0.314 0.000 1.187 192 W CB 0.665 30.355 29.460 0.384 0.000 1.434 192 W HN 0.624 nan 8.180 nan 0.000 0.572 193 E N 2.188 122.682 120.200 0.489 0.000 2.266 193 E HA 0.615 4.966 4.350 0.003 0.000 0.268 193 E C -1.040 175.928 176.600 0.613 0.000 0.879 193 E CA -0.775 55.828 56.400 0.337 0.000 0.762 193 E CB 1.851 31.638 29.700 0.145 0.000 1.199 193 E HN 0.603 nan 8.360 nan 0.000 0.422 194 W N 1.827 123.255 121.300 0.213 0.000 2.959 194 W HA 0.509 5.170 4.660 0.002 0.000 0.358 194 W C -1.588 174.992 176.519 0.102 0.000 1.228 194 W CA -0.830 56.611 57.345 0.159 0.000 1.183 194 W CB 0.245 29.769 29.460 0.106 0.000 1.467 194 W HN 0.333 nan 8.180 nan 0.000 0.578 195 N N 1.031 119.819 118.700 0.147 0.000 2.229 195 N HA 0.631 5.372 4.740 0.003 0.000 0.298 195 N C -1.898 173.701 175.510 0.148 0.000 1.114 195 N CA -0.621 52.447 53.050 0.030 0.000 0.776 195 N CB 2.893 41.412 38.487 0.054 0.000 1.501 195 N HN 0.361 nan 8.380 nan 0.000 0.474 196 L N 0.894 122.190 121.223 0.121 0.000 2.362 196 L HA 0.521 4.862 4.340 0.003 0.000 0.275 196 L C -0.632 176.356 176.870 0.198 0.000 0.998 196 L CA -0.140 54.825 54.840 0.210 0.000 0.820 196 L CB 1.757 43.894 42.059 0.130 0.000 1.270 196 L HN 0.495 nan 8.230 nan 0.000 0.415 197 T N 5.892 120.553 114.554 0.179 0.000 2.833 197 T HA 0.535 4.887 4.350 0.003 0.000 0.297 197 T C -0.329 174.433 174.700 0.104 0.000 1.015 197 T CA -0.332 61.853 62.100 0.142 0.000 0.963 197 T CB 0.670 69.600 68.868 0.103 0.000 0.955 197 T HN 0.219 nan 8.240 nan 0.000 0.449 198 I N 3.906 124.549 120.570 0.121 0.000 2.325 198 I HA 0.394 4.566 4.170 0.003 0.000 0.291 198 I C 0.537 176.658 176.117 0.007 0.000 1.019 198 I CA -0.580 60.747 61.300 0.044 0.000 1.302 198 I CB 0.443 38.494 38.000 0.085 0.000 1.401 198 I HN 0.442 nan 8.210 nan 0.000 0.485 199 K N 4.630 124.987 120.400 -0.071 0.000 2.267 199 K HA 0.316 4.637 4.320 0.003 0.000 0.246 199 K C 0.793 177.318 176.600 -0.124 0.000 0.954 199 K CA -0.872 55.367 56.287 -0.079 0.000 0.824 199 K CB 2.687 35.143 32.500 -0.073 0.000 1.167 199 K HN 0.355 nan 8.250 nan 0.000 0.431 200 K N 0.722 121.074 120.400 -0.081 0.000 2.127 200 K HA -0.163 4.158 4.320 0.003 0.000 0.208 200 K C -0.182 176.339 176.600 -0.132 0.000 1.047 200 K CA 1.752 57.989 56.287 -0.084 0.000 0.927 200 K CB 0.236 32.711 32.500 -0.042 0.000 0.716 200 K HN 0.474 nan 8.250 nan 0.000 0.450 201 D N -2.603 117.712 120.400 -0.142 0.000 2.559 201 D HA 0.152 4.793 4.640 0.003 0.000 0.250 201 D C -0.684 175.503 176.300 -0.189 0.000 1.135 201 D CA -0.582 53.321 54.000 -0.162 0.000 0.955 201 D CB 0.508 41.293 40.800 -0.024 0.000 1.442 201 D HN 0.011 nan 8.370 nan 0.000 0.471 202 W N 0.000 121.313 121.300 0.022 0.000 2.388 202 W HA 0.000 4.661 4.660 0.002 0.000 0.303 202 W CA 0.000 57.358 57.345 0.021 0.000 1.226 202 W CB 0.000 29.469 29.460 0.014 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535