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 2jhx_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE HYHFLTPVEE 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 0.000 177.587 177.584 0.005 0.000 1.274 65 A CA 0.000 52.039 52.037 0.003 0.000 0.836 65 A CB 0.000 19.002 19.000 0.004 0.000 0.831 66 M N 0.870 120.474 119.600 0.007 0.000 2.852 66 M HA 0.646 5.128 4.480 0.003 0.000 0.301 66 M C -0.578 175.726 176.300 0.007 0.000 1.229 66 M CA -0.927 54.378 55.300 0.008 0.000 0.832 66 M CB 1.531 34.138 32.600 0.013 0.000 1.726 66 M HN 0.456 nan 8.290 nan 0.000 0.497 67 V N 2.183 122.102 119.914 0.007 0.000 2.326 67 V HA 0.330 4.452 4.120 0.003 0.000 0.281 67 V C -2.107 173.996 176.094 0.015 0.000 1.015 67 V CA -1.330 60.973 62.300 0.005 0.000 0.823 67 V CB 0.898 32.718 31.823 -0.005 0.000 1.009 67 V HN 0.685 nan 8.190 nan 0.000 0.436 68 P HA 0.183 nan 4.420 nan 0.000 0.270 68 P C 0.857 178.180 177.300 0.038 0.000 1.223 68 P CA -0.192 62.932 63.100 0.040 0.000 0.785 68 P CB 0.710 32.442 31.700 0.054 0.000 0.923 69 N N 0.388 119.122 118.700 0.057 0.000 2.120 69 N HA -0.083 4.659 4.740 0.003 0.000 0.188 69 N C -0.171 175.364 175.510 0.043 0.000 1.024 69 N CA 1.056 54.140 53.050 0.056 0.000 0.852 69 N CB -0.023 38.510 38.487 0.077 0.000 1.003 69 N HN 0.142 nan 8.380 nan 0.000 0.424 70 V N 0.820 120.755 119.914 0.036 0.000 2.495 70 V HA 0.472 4.594 4.120 0.003 0.000 0.298 70 V C -0.743 175.345 176.094 -0.010 0.000 1.031 70 V CA -0.843 61.431 62.300 -0.042 0.000 0.871 70 V CB 1.874 33.495 31.823 -0.336 0.000 0.988 70 V HN -0.139 nan 8.190 nan 0.000 0.432 71 V N 5.252 125.146 119.914 -0.033 0.000 2.482 71 V HA 0.393 4.515 4.120 0.003 0.000 0.295 71 V C -0.277 175.769 176.094 -0.081 0.000 1.026 71 V CA -0.671 61.606 62.300 -0.039 0.000 0.856 71 V CB 2.039 33.835 31.823 -0.045 0.000 1.001 71 V HN 0.599 nan 8.190 nan 0.000 0.424 72 V N 4.556 124.396 119.914 -0.122 0.000 2.432 72 V HA 0.285 4.407 4.120 0.003 0.000 0.271 72 V C 1.300 177.290 176.094 -0.173 0.000 1.046 72 V CA 0.605 62.769 62.300 -0.227 0.000 0.945 72 V CB 1.222 32.855 31.823 -0.318 0.000 0.992 72 V HN 1.079 nan 8.190 nan 0.000 0.471 73 T N 0.679 115.159 114.554 -0.124 0.000 2.969 73 T HA 0.411 4.763 4.350 0.003 0.000 0.250 73 T C 0.664 175.292 174.700 -0.120 0.000 1.021 73 T CA 0.470 62.526 62.100 -0.074 0.000 1.003 73 T CB 0.678 69.589 68.868 0.072 0.000 1.040 73 T HN 0.937 nan 8.240 nan 0.000 0.492 74 G N 0.707 109.409 108.800 -0.163 0.000 2.720 74 G HA2 0.600 4.562 3.960 0.003 0.000 0.295 74 G HA3 0.600 4.562 3.960 0.003 0.000 0.295 74 G C -2.279 172.497 174.900 -0.206 0.000 1.437 74 G CA -0.888 44.104 45.100 -0.180 0.000 0.886 74 G HN 0.458 nan 8.290 nan 0.000 0.509 75 L N 0.783 121.861 121.223 -0.241 0.000 2.365 75 L HA 0.896 5.238 4.340 0.003 0.000 0.273 75 L C -0.644 176.096 176.870 -0.216 0.000 1.000 75 L CA -0.407 54.316 54.840 -0.195 0.000 0.819 75 L CB 2.360 44.299 42.059 -0.201 0.000 1.284 75 L HN 0.551 nan 8.230 nan 0.000 0.418 76 T N 5.297 119.734 114.554 -0.195 0.000 2.886 76 T HA 0.478 4.830 4.350 0.003 0.000 0.292 76 T C -0.589 173.974 174.700 -0.229 0.000 1.012 76 T CA -0.457 61.501 62.100 -0.237 0.000 0.982 76 T CB 1.553 70.312 68.868 -0.181 0.000 1.018 76 T HN 0.406 nan 8.240 nan 0.000 0.451 77 L N 2.885 123.906 121.223 -0.336 0.000 2.260 77 L HA 0.499 4.841 4.340 0.003 0.000 0.289 77 L C -0.277 176.517 176.870 -0.128 0.000 1.057 77 L CA -0.979 53.748 54.840 -0.189 0.000 0.811 77 L CB 0.972 42.843 42.059 -0.314 0.000 1.184 77 L HN 0.354 nan 8.230 nan 0.000 0.429 78 V N 3.138 123.045 119.914 -0.012 0.000 2.334 78 V HA 0.204 4.326 4.120 0.003 0.000 0.267 78 V C -0.089 176.031 176.094 0.043 0.000 1.040 78 V CA -0.326 61.958 62.300 -0.028 0.000 0.866 78 V CB 1.213 33.010 31.823 -0.044 0.000 1.019 78 V HN 0.890 nan 8.190 nan 0.000 0.468 79 C N 4.365 123.669 119.300 0.006 0.000 2.522 79 C HA 0.393 4.854 4.460 0.003 0.000 0.344 79 C C 1.681 176.668 174.990 -0.005 0.000 1.104 79 C CA -0.191 58.867 59.018 0.066 0.000 1.317 79 C CB 0.925 28.738 27.740 0.122 0.000 1.896 79 C HN 0.932 nan 8.230 nan 0.000 0.443 80 S N 2.493 118.198 115.700 0.008 0.000 2.383 80 S HA -0.166 4.306 4.470 0.003 0.000 0.229 80 S C 1.860 176.417 174.600 -0.072 0.000 1.030 80 S CA 1.913 60.093 58.200 -0.033 0.000 1.002 80 S CB -0.091 63.105 63.200 -0.006 0.000 0.829 80 S HN 1.086 nan 8.310 nan 0.000 0.467 81 S N 1.246 116.929 115.700 -0.028 0.000 2.558 81 S HA 0.477 4.949 4.470 0.003 0.000 0.217 81 S C 0.718 175.003 174.600 -0.525 0.000 0.975 81 S CA 0.022 58.166 58.200 -0.095 0.000 0.912 81 S CB -0.271 63.017 63.200 0.146 0.000 0.776 81 S HN 0.481 nan 8.310 nan 0.000 0.526 82 A N 3.479 125.927 122.820 -0.620 0.000 2.511 82 A HA 0.448 4.770 4.320 0.003 0.000 0.242 82 A C -0.551 176.582 177.584 -0.752 0.000 1.069 82 A CA -1.120 50.231 52.037 -1.143 0.000 0.763 82 A CB 0.063 18.728 19.000 -0.559 0.000 1.001 82 A HN 0.375 nan 8.150 nan 0.000 0.498 83 P HA 0.108 nan 4.420 nan 0.000 0.236 83 P C 0.629 177.783 177.300 -0.244 0.000 1.177 83 P CA 1.367 64.222 63.100 -0.408 0.000 0.773 83 P CB 0.290 31.791 31.700 -0.331 0.000 0.878 84 G N 0.093 108.758 108.800 -0.226 0.000 2.708 84 G HA2 0.560 4.522 3.960 0.003 0.000 0.289 84 G HA3 0.560 4.522 3.960 0.003 0.000 0.289 84 G C -3.171 171.648 174.900 -0.135 0.000 1.416 84 G CA -1.221 43.797 45.100 -0.136 0.000 0.829 84 G HN -0.210 nan 8.290 nan 0.000 0.480 85 P HA 0.401 nan 4.420 nan 0.000 0.272 85 P C -0.670 176.548 177.300 -0.136 0.000 1.223 85 P CA -0.213 62.814 63.100 -0.122 0.000 0.784 85 P CB 0.941 32.587 31.700 -0.090 0.000 0.923 86 L N 2.005 123.068 121.223 -0.267 0.000 2.470 86 L HA 0.388 4.730 4.340 0.003 0.000 0.253 86 L C 0.065 176.540 176.870 -0.659 0.000 1.163 86 L CA -0.050 54.426 54.840 -0.606 0.000 0.932 86 L CB 0.612 42.200 42.059 -0.784 0.000 1.213 86 L HN 0.312 nan 8.230 nan 0.000 0.485 87 E N 2.942 123.003 120.200 -0.231 0.000 2.292 87 E HA 0.591 4.942 4.350 0.003 0.000 0.272 87 E C -1.238 175.400 176.600 0.064 0.000 0.881 87 E CA -0.760 55.573 56.400 -0.113 0.000 0.754 87 E CB 3.241 32.878 29.700 -0.104 0.000 1.201 87 E HN 0.308 nan 8.360 nan 0.000 0.425 88 L N 2.047 123.218 121.223 -0.086 0.000 2.296 88 L HA 0.368 4.710 4.340 0.003 0.000 0.286 88 L C -0.304 176.451 176.870 -0.192 0.000 1.023 88 L CA -0.892 53.769 54.840 -0.299 0.000 0.812 88 L CB 1.127 42.741 42.059 -0.742 0.000 1.223 88 L HN 0.476 nan 8.230 nan 0.000 0.421 89 D N 3.901 124.274 120.400 -0.044 0.000 2.365 89 D HA 0.182 4.824 4.640 0.003 0.000 0.237 89 D C 0.626 176.970 176.300 0.072 0.000 1.190 89 D CA -0.127 53.874 54.000 0.002 0.000 0.867 89 D CB 1.252 42.074 40.800 0.036 0.000 1.050 89 D HN 0.435 nan 8.370 nan 0.000 0.491 90 L N 3.022 124.206 121.223 -0.064 0.000 2.599 90 L HA 0.009 4.351 4.340 0.003 0.000 0.230 90 L C 2.130 178.962 176.870 -0.062 0.000 1.141 90 L CA 0.498 55.272 54.840 -0.110 0.000 0.877 90 L CB -0.281 41.525 42.059 -0.421 0.000 1.009 90 L HN 0.432 nan 8.230 nan 0.000 0.447 91 T N -3.791 110.748 114.554 -0.025 0.000 3.081 91 T HA 0.149 4.501 4.350 0.003 0.000 0.255 91 T C 1.090 175.785 174.700 -0.009 0.000 1.113 91 T CA 0.338 62.428 62.100 -0.017 0.000 1.082 91 T CB 0.141 69.005 68.868 -0.007 0.000 0.939 91 T HN 0.249 nan 8.240 nan 0.000 0.506 92 G N 0.600 109.400 108.800 0.001 0.000 2.695 92 G HA2 0.385 4.347 3.960 0.003 0.000 0.213 92 G HA3 0.385 4.347 3.960 0.003 0.000 0.213 92 G C -1.027 173.825 174.900 -0.080 0.000 1.406 92 G CA -0.541 44.548 45.100 -0.018 0.000 1.049 92 G HN 0.268 nan 8.290 nan 0.000 0.573 93 D N 0.308 120.636 120.400 -0.119 0.000 2.359 93 D HA 0.133 4.775 4.640 0.003 0.000 0.250 93 D C 1.684 177.732 176.300 -0.419 0.000 1.264 93 D CA -0.150 53.740 54.000 -0.182 0.000 0.911 93 D CB 0.548 41.271 40.800 -0.129 0.000 1.056 93 D HN 0.177 nan 8.370 nan 0.000 0.499 94 L N 2.768 123.748 121.223 -0.406 0.000 2.275 94 L HA -0.094 4.248 4.340 0.003 0.000 0.215 94 L C 2.016 178.518 176.870 -0.614 0.000 1.119 94 L CA 0.576 54.991 54.840 -0.709 0.000 0.790 94 L CB -0.152 41.803 42.059 -0.174 0.000 0.919 94 L HN 0.346 nan 8.230 nan 0.000 0.443 95 E N 0.295 120.315 120.200 -0.300 0.000 2.153 95 E HA -0.157 4.195 4.350 0.003 0.000 0.194 95 E C 2.249 178.758 176.600 -0.152 0.000 0.988 95 E CA 1.078 57.383 56.400 -0.158 0.000 0.811 95 E CB 0.010 29.658 29.700 -0.087 0.000 0.746 95 E HN 0.270 nan 8.360 nan 0.000 0.466 96 S N -0.047 115.511 115.700 -0.236 0.000 2.419 96 S HA -0.125 4.347 4.470 0.003 0.000 0.233 96 S C 1.271 175.908 174.600 0.061 0.000 1.016 96 S CA 0.750 58.894 58.200 -0.093 0.000 0.974 96 S CB -0.353 62.802 63.200 -0.076 0.000 0.786 96 S HN 0.294 nan 8.310 nan 0.000 0.492 97 F N 1.859 121.847 119.950 0.064 0.000 2.365 97 F HA 0.052 4.581 4.527 0.003 0.000 0.300 97 F C 1.952 177.796 175.800 0.074 0.000 1.090 97 F CA 0.129 58.174 58.000 0.075 0.000 1.408 97 F CB -0.844 38.259 39.000 0.172 0.000 1.060 97 F HN 0.165 nan 8.300 nan 0.000 0.534 98 K N 0.091 120.616 120.400 0.208 0.000 2.283 98 K HA -0.097 4.225 4.320 0.003 0.000 0.202 98 K C 1.592 178.242 176.600 0.085 0.000 1.048 98 K CA 0.799 57.164 56.287 0.130 0.000 0.948 98 K CB -0.040 32.503 32.500 0.070 0.000 0.742 98 K HN 0.053 nan 8.250 nan 0.000 0.458 99 K N 0.769 121.215 120.400 0.077 0.000 2.374 99 K HA 0.113 4.435 4.320 0.003 0.000 0.196 99 K C 0.303 176.935 176.600 0.054 0.000 1.023 99 K CA 0.334 56.652 56.287 0.052 0.000 1.103 99 K CB 0.653 33.175 32.500 0.036 0.000 0.848 99 K HN 0.276 nan 8.250 nan 0.000 0.528 100 Q N -0.302 119.540 119.800 0.070 0.000 2.252 100 Q HA 0.415 4.757 4.340 0.003 0.000 0.256 100 Q C -0.600 175.396 176.000 -0.007 0.000 1.020 100 Q CA -0.573 55.248 55.803 0.030 0.000 0.913 100 Q CB 2.070 30.826 28.738 0.029 0.000 1.286 100 Q HN -0.123 nan 8.270 nan 0.000 0.480 101 S N -0.263 115.400 115.700 -0.062 0.000 2.547 101 S HA 0.585 5.057 4.470 0.003 0.000 0.270 101 S C -1.893 172.666 174.600 -0.069 0.000 1.150 101 S CA -0.662 57.502 58.200 -0.059 0.000 0.850 101 S CB 0.610 63.838 63.200 0.048 0.000 1.118 101 S HN 0.375 nan 8.310 nan 0.000 0.461 102 F N 2.258 122.320 119.950 0.186 0.000 2.404 102 F HA 0.510 5.039 4.527 0.003 0.000 0.345 102 F C 0.415 176.296 175.800 0.135 0.000 1.110 102 F CA -0.845 57.245 58.000 0.151 0.000 1.130 102 F CB 1.283 40.379 39.000 0.161 0.000 1.129 102 F HN 0.227 nan 8.300 nan 0.000 0.500 103 V N 5.335 125.450 119.914 0.336 0.000 2.465 103 V HA 0.384 4.506 4.120 0.003 0.000 0.279 103 V C 0.020 176.241 176.094 0.210 0.000 1.045 103 V CA -0.627 61.805 62.300 0.220 0.000 0.938 103 V CB 1.345 33.287 31.823 0.198 0.000 0.986 103 V HN 0.519 nan 8.190 nan 0.000 0.467 104 L N 4.370 125.596 121.223 0.005 0.000 2.365 104 L HA 0.545 4.887 4.340 0.003 0.000 0.273 104 L C 0.062 176.591 176.870 -0.568 0.000 1.000 104 L CA -0.752 53.948 54.840 -0.233 0.000 0.819 104 L CB 1.996 43.953 42.059 -0.169 0.000 1.284 104 L HN 0.550 nan 8.230 nan 0.000 0.418 105 K N 2.973 122.597 120.400 -1.294 0.000 2.401 105 K HA 0.072 4.394 4.320 0.003 0.000 0.278 105 K C 0.070 176.405 176.600 -0.442 0.000 1.018 105 K CA -0.335 55.359 56.287 -0.988 0.000 0.981 105 K CB 0.656 32.274 32.500 -1.469 0.000 0.933 105 K HN 0.659 nan 8.250 nan 0.000 0.477 106 E N 3.054 123.097 120.200 -0.261 0.000 2.481 106 E HA -0.016 4.336 4.350 0.003 0.000 0.263 106 E C 0.659 177.211 176.600 -0.080 0.000 0.992 106 E CA 0.368 56.695 56.400 -0.121 0.000 0.938 106 E CB 0.196 29.851 29.700 -0.074 0.000 0.933 106 E HN 0.847 nan 8.360 nan 0.000 0.453 107 G N 1.733 110.520 108.800 -0.022 0.000 2.184 107 G HA2 -0.357 3.605 3.960 0.003 0.000 0.264 107 G HA3 -0.357 3.605 3.960 0.003 0.000 0.264 107 G C 0.412 175.341 174.900 0.049 0.000 0.975 107 G CA 0.288 45.397 45.100 0.015 0.000 0.642 107 G HN 1.222 nan 8.290 nan 0.000 0.536 108 V N -1.731 118.216 119.914 0.056 0.000 2.924 108 V HA 0.634 4.756 4.120 0.003 0.000 0.305 108 V C 0.485 176.702 176.094 0.206 0.000 1.073 108 V CA -0.733 61.646 62.300 0.133 0.000 1.098 108 V CB 1.298 33.234 31.823 0.188 0.000 1.000 108 V HN 0.343 nan 8.190 nan 0.000 0.484 109 E N 3.025 123.333 120.200 0.180 0.000 2.331 109 E HA 0.529 4.881 4.350 0.003 0.000 0.272 109 E C -1.092 175.662 176.600 0.258 0.000 1.036 109 E CA -0.157 56.337 56.400 0.156 0.000 0.864 109 E CB 1.283 31.029 29.700 0.077 0.000 1.035 109 E HN 0.871 nan 8.360 nan 0.000 0.408 110 Y N -0.444 119.885 120.300 0.048 0.000 2.638 110 Y HA 0.583 5.135 4.550 0.003 0.000 0.335 110 Y C -1.131 174.781 175.900 0.020 0.000 1.155 110 Y CA -1.331 56.792 58.100 0.037 0.000 1.046 110 Y CB 1.095 39.591 38.460 0.060 0.000 1.303 110 Y HN 0.278 nan 8.280 nan 0.000 0.460 111 R N 1.633 122.165 120.500 0.054 0.000 2.832 111 R HA 0.734 5.076 4.340 0.003 0.000 0.271 111 R C -1.447 174.906 176.300 0.088 0.000 0.996 111 R CA -1.112 54.956 56.100 -0.054 0.000 0.977 111 R CB 2.522 32.771 30.300 -0.086 0.000 1.168 111 R HN 0.733 nan 8.270 nan 0.000 0.482 112 I N 1.512 122.095 120.570 0.021 0.000 2.336 112 I HA 0.265 4.437 4.170 0.003 0.000 0.292 112 I C -0.029 176.040 176.117 -0.080 0.000 0.991 112 I CA -0.311 61.021 61.300 0.054 0.000 1.227 112 I CB 1.355 39.456 38.000 0.168 0.000 1.366 112 I HN 0.256 nan 8.210 nan 0.000 0.466 113 K N 7.358 127.714 120.400 -0.074 0.000 2.307 113 K HA 0.495 4.817 4.320 0.003 0.000 0.263 113 K C -1.239 175.348 176.600 -0.021 0.000 0.973 113 K CA -0.602 55.646 56.287 -0.065 0.000 0.846 113 K CB 1.006 33.462 32.500 -0.073 0.000 1.100 113 K HN 0.449 nan 8.250 nan 0.000 0.438 114 I N 3.168 123.774 120.570 0.060 0.000 2.339 114 I HA 0.203 4.375 4.170 0.003 0.000 0.290 114 I C -0.132 176.109 176.117 0.207 0.000 0.994 114 I CA -0.487 60.861 61.300 0.081 0.000 1.191 114 I CB 1.338 39.370 38.000 0.053 0.000 1.343 114 I HN 0.522 nan 8.210 nan 0.000 0.458 115 S N 7.222 122.987 115.700 0.109 0.000 2.475 115 S HA 0.839 5.311 4.470 0.003 0.000 0.298 115 S C -0.518 174.109 174.600 0.045 0.000 1.119 115 S CA -0.490 57.751 58.200 0.067 0.000 1.085 115 S CB 1.436 64.701 63.200 0.108 0.000 1.028 115 S HN 0.480 nan 8.310 nan 0.000 0.489 116 F N -0.182 119.648 119.950 -0.200 0.000 2.741 116 F HA 0.752 5.281 4.527 0.003 0.000 0.313 116 F C -1.090 174.593 175.800 -0.196 0.000 1.153 116 F CA -1.393 56.443 58.000 -0.273 0.000 0.931 116 F CB 1.213 39.899 39.000 -0.523 0.000 1.335 116 F HN 0.341 nan 8.300 nan 0.000 0.460 117 R N 1.067 121.517 120.500 -0.083 0.000 2.750 117 R HA 0.810 5.151 4.340 0.003 0.000 0.281 117 R C -1.905 174.434 176.300 0.066 0.000 0.972 117 R CA -1.328 54.682 56.100 -0.150 0.000 0.912 117 R CB 2.747 32.871 30.300 -0.294 0.000 1.187 117 R HN 0.589 nan 8.270 nan 0.000 0.464 118 V N 2.615 122.607 119.914 0.129 0.000 2.444 118 V HA 0.247 4.369 4.120 0.003 0.000 0.294 118 V C -0.067 176.077 176.094 0.084 0.000 1.022 118 V CA -0.680 61.717 62.300 0.162 0.000 0.850 118 V CB 1.653 33.650 31.823 0.289 0.000 0.992 118 V HN 0.794 nan 8.190 nan 0.000 0.426 119 N N 2.773 121.501 118.700 0.047 0.000 2.332 119 N HA 0.134 4.876 4.740 0.003 0.000 0.190 119 N C 1.396 176.924 175.510 0.030 0.000 1.117 119 N CA 0.254 53.314 53.050 0.017 0.000 0.883 119 N CB 1.115 39.600 38.487 -0.004 0.000 1.089 119 N HN 0.669 nan 8.380 nan 0.000 0.480 120 R N 0.388 120.917 120.500 0.047 0.000 2.562 120 R HA 0.126 4.468 4.340 0.003 0.000 0.191 120 R C -0.580 175.752 176.300 0.054 0.000 0.835 120 R CA 0.271 56.397 56.100 0.044 0.000 1.036 120 R CB 0.794 31.117 30.300 0.038 0.000 1.437 120 R HN 0.179 nan 8.270 nan 0.000 0.654 121 E N 0.264 120.504 120.200 0.067 0.000 2.408 121 E HA 0.288 4.640 4.350 0.003 0.000 0.275 121 E C -0.918 175.733 176.600 0.084 0.000 0.935 121 E CA -0.879 55.562 56.400 0.068 0.000 0.775 121 E CB 1.676 31.411 29.700 0.058 0.000 1.277 121 E HN 0.036 nan 8.360 nan 0.000 0.455 122 I N 1.412 122.028 120.570 0.076 0.000 2.752 122 I HA 0.051 4.222 4.170 0.003 0.000 0.287 122 I C -0.451 175.719 176.117 0.089 0.000 1.188 122 I CA -0.078 61.272 61.300 0.083 0.000 1.427 122 I CB 0.699 38.734 38.000 0.059 0.000 1.365 122 I HN 0.306 nan 8.210 nan 0.000 0.585 123 V N 5.347 125.326 119.914 0.108 0.000 2.531 123 V HA 0.302 4.424 4.120 0.003 0.000 0.301 123 V C -0.077 176.079 176.094 0.103 0.000 1.034 123 V CA -0.606 61.761 62.300 0.113 0.000 0.865 123 V CB 1.742 33.638 31.823 0.121 0.000 0.995 123 V HN 0.864 nan 8.190 nan 0.000 0.424 124 S N 2.377 118.122 115.700 0.076 0.000 2.565 124 S HA 0.719 5.191 4.470 0.003 0.000 0.290 124 S C 0.874 175.495 174.600 0.036 0.000 1.150 124 S CA 0.070 58.300 58.200 0.050 0.000 1.058 124 S CB 1.547 64.765 63.200 0.030 0.000 1.032 124 S HN 2.267 nan 8.310 nan 0.000 0.510 125 G N 1.912 110.722 108.800 0.018 0.000 2.246 125 G HA2 -0.250 3.712 3.960 0.003 0.000 0.273 125 G HA3 -0.250 3.712 3.960 0.003 0.000 0.273 125 G C 0.021 174.885 174.900 -0.061 0.000 1.055 125 G CA 0.197 45.288 45.100 -0.015 0.000 0.851 125 G HN 0.768 nan 8.290 nan 0.000 0.500 126 M N -0.501 119.057 119.600 -0.071 0.000 2.250 126 M HA 0.279 4.761 4.480 0.003 0.000 0.337 126 M C 0.625 176.700 176.300 -0.375 0.000 1.161 126 M CA 1.021 56.163 55.300 -0.263 0.000 1.088 126 M CB 0.717 33.117 32.600 -0.334 0.000 1.639 126 M HN 0.297 nan 8.290 nan 0.000 0.447 127 K N 2.421 122.497 120.400 -0.541 0.000 2.525 127 K HA 0.343 4.665 4.320 0.003 0.000 0.254 127 K C -2.200 174.135 176.600 -0.442 0.000 0.934 127 K CA -0.713 55.337 56.287 -0.395 0.000 0.802 127 K CB 1.878 34.248 32.500 -0.217 0.000 1.295 127 K HN 0.571 nan 8.250 nan 0.000 0.433 128 Y N 4.968 125.061 120.300 -0.345 0.000 2.335 128 Y HA 0.549 5.100 4.550 0.003 0.000 0.338 128 Y C -1.286 174.690 175.900 0.128 0.000 0.977 128 Y CA -0.884 57.168 58.100 -0.080 0.000 1.114 128 Y CB 0.872 39.365 38.460 0.055 0.000 1.182 128 Y HN 0.458 nan 8.280 nan 0.000 0.463 129 I N 6.093 126.353 120.570 -0.517 0.000 2.465 129 I HA 0.401 4.573 4.170 0.003 0.000 0.291 129 I C -1.003 174.790 176.117 -0.541 0.000 1.014 129 I CA -0.757 60.296 61.300 -0.412 0.000 1.093 129 I CB 2.064 39.943 38.000 -0.203 0.000 1.267 129 I HN 0.507 nan 8.210 nan 0.000 0.431 130 Q N 5.006 124.584 119.800 -0.371 0.000 2.321 130 Q HA 0.455 4.797 4.340 0.003 0.000 0.270 130 Q C -1.307 174.571 176.000 -0.203 0.000 1.032 130 Q CA -0.734 54.964 55.803 -0.174 0.000 0.784 130 Q CB 2.472 31.244 28.738 0.056 0.000 1.264 130 Q HN 0.576 nan 8.270 nan 0.000 0.448 131 H N 1.552 120.582 119.070 -0.067 0.000 2.504 131 H HA 0.313 4.871 4.556 0.003 0.000 0.322 131 H C -0.557 174.747 175.328 -0.039 0.000 1.055 131 H CA -0.450 55.554 56.048 -0.073 0.000 1.231 131 H CB 1.528 31.290 29.762 -0.000 0.000 1.417 131 H HN 0.430 nan 8.280 nan 0.000 0.472 132 T N 4.125 118.654 114.554 -0.042 0.000 2.795 132 T HA 0.319 4.670 4.350 0.003 0.000 0.282 132 T C -0.548 174.100 174.700 -0.087 0.000 0.980 132 T CA -0.457 61.647 62.100 0.008 0.000 1.012 132 T CB 0.410 69.271 68.868 -0.012 0.000 0.936 132 T HN 0.329 nan 8.240 nan 0.000 0.457 133 Y N 1.183 121.508 120.300 0.043 0.000 2.524 133 Y HA 0.634 5.186 4.550 0.003 0.000 0.344 133 Y C 0.465 176.398 175.900 0.053 0.000 1.012 133 Y CA -1.326 56.795 58.100 0.036 0.000 1.068 133 Y CB 1.703 40.159 38.460 -0.007 0.000 1.249 133 Y HN 0.396 nan 8.280 nan 0.000 0.468 134 R N 2.484 123.070 120.500 0.143 0.000 2.451 134 R HA 0.301 4.643 4.340 0.003 0.000 0.307 134 R C -0.761 175.524 176.300 -0.023 0.000 0.965 134 R CA -0.666 55.412 56.100 -0.037 0.000 0.865 134 R CB 0.518 30.742 30.300 -0.126 0.000 1.174 134 R HN 0.611 nan 8.270 nan 0.000 0.455 135 K N 2.587 122.955 120.400 -0.054 0.000 3.077 135 K HA -0.219 4.103 4.320 0.003 0.000 0.264 135 K C 0.526 177.132 176.600 0.010 0.000 1.008 135 K CA 1.182 57.448 56.287 -0.035 0.000 0.740 135 K CB -1.713 30.755 32.500 -0.053 0.000 1.273 135 K HN 1.182 nan 8.250 nan 0.000 0.477 136 G N -1.866 106.963 108.800 0.049 0.000 2.184 136 G HA2 -0.338 3.624 3.960 0.003 0.000 0.264 136 G HA3 -0.338 3.624 3.960 0.003 0.000 0.264 136 G C 0.147 175.177 174.900 0.216 0.000 0.975 136 G CA 0.190 45.336 45.100 0.078 0.000 0.642 136 G HN 0.304 nan 8.290 nan 0.000 0.536 137 V N 1.200 121.228 119.914 0.190 0.000 2.370 137 V HA 0.435 4.557 4.120 0.003 0.000 0.279 137 V C 0.796 176.923 176.094 0.055 0.000 1.029 137 V CA -0.790 61.588 62.300 0.131 0.000 0.870 137 V CB 1.658 33.508 31.823 0.044 0.000 0.984 137 V HN 0.384 nan 8.190 nan 0.000 0.451 138 K N 4.227 124.558 120.400 -0.115 0.000 2.416 138 K HA 0.215 4.537 4.320 0.003 0.000 0.283 138 K C 0.852 177.309 176.600 -0.238 0.000 1.037 138 K CA 0.030 56.006 56.287 -0.518 0.000 0.995 138 K CB 0.435 32.614 32.500 -0.536 0.000 0.938 138 K HN 0.802 nan 8.250 nan 0.000 0.475 139 I N -0.728 119.717 120.570 -0.208 0.000 4.323 139 I HA 0.376 4.548 4.170 0.003 0.000 0.328 139 I C -0.214 175.845 176.117 -0.097 0.000 1.310 139 I CA -0.307 60.938 61.300 -0.091 0.000 1.186 139 I CB 0.611 38.612 38.000 0.001 0.000 1.130 139 I HN 0.380 nan 8.210 nan 0.000 0.411 140 D N 1.339 121.654 120.400 -0.142 0.000 2.654 140 D HA 0.436 5.078 4.640 0.003 0.000 0.231 140 D C -1.631 174.563 176.300 -0.175 0.000 1.239 140 D CA -0.454 53.470 54.000 -0.127 0.000 0.790 140 D CB 2.660 43.406 40.800 -0.089 0.000 1.480 140 D HN 0.152 nan 8.370 nan 0.000 0.442 141 K N 1.103 121.384 120.400 -0.197 0.000 2.482 141 K HA 0.680 5.002 4.320 0.003 0.000 0.251 141 K C -1.656 174.770 176.600 -0.289 0.000 0.936 141 K CA -0.440 55.658 56.287 -0.315 0.000 0.791 141 K CB 1.663 33.954 32.500 -0.348 0.000 1.213 141 K HN 0.346 nan 8.250 nan 0.000 0.428 142 T N 2.633 116.984 114.554 -0.338 0.000 2.881 142 T HA 0.300 4.652 4.350 0.003 0.000 0.290 142 T C -1.557 172.838 174.700 -0.509 0.000 1.000 142 T CA -0.818 61.035 62.100 -0.412 0.000 0.978 142 T CB 1.316 69.936 68.868 -0.413 0.000 0.997 142 T HN 0.454 nan 8.240 nan 0.000 0.443 143 D N 1.817 121.919 120.400 -0.496 0.000 2.217 143 D HA 0.449 5.091 4.640 0.003 0.000 0.243 143 D C -0.972 175.082 176.300 -0.411 0.000 1.054 143 D CA -0.139 53.647 54.000 -0.357 0.000 0.838 143 D CB 1.064 41.730 40.800 -0.224 0.000 1.162 143 D HN 0.441 nan 8.370 nan 0.000 0.472 144 Y N 1.033 121.326 120.300 -0.013 0.000 2.331 144 Y HA 0.307 4.858 4.550 0.003 0.000 0.334 144 Y C 0.360 176.211 175.900 -0.081 0.000 0.960 144 Y CA -1.017 57.129 58.100 0.077 0.000 1.130 144 Y CB 1.502 40.160 38.460 0.331 0.000 1.164 144 Y HN 0.100 nan 8.280 nan 0.000 0.458 145 M N 3.806 123.453 119.600 0.079 0.000 2.146 145 M HA 0.168 4.650 4.480 0.003 0.000 0.352 145 M C 0.275 176.511 176.300 -0.106 0.000 1.343 145 M CA 0.082 55.364 55.300 -0.032 0.000 1.115 145 M CB 1.218 33.824 32.600 0.009 0.000 1.657 145 M HN 0.746 nan 8.290 nan 0.000 0.471 146 V N 3.374 123.129 119.914 -0.266 0.000 2.581 146 V HA 0.396 4.518 4.120 0.003 0.000 0.240 146 V C 1.169 177.347 176.094 0.140 0.000 1.054 146 V CA 1.195 63.301 62.300 -0.322 0.000 1.076 146 V CB -0.256 31.217 31.823 -0.583 0.000 0.748 146 V HN 1.061 nan 8.190 nan 0.000 0.474 147 G N -0.234 108.628 108.800 0.104 0.000 2.362 147 G HA2 -0.065 3.897 3.960 0.003 0.000 0.517 147 G HA3 -0.065 3.897 3.960 0.003 0.000 0.517 147 G C -0.581 174.413 174.900 0.157 0.000 1.256 147 G CA -0.212 44.957 45.100 0.115 0.000 1.027 147 G HN 0.260 nan 8.290 nan 0.000 0.491 148 S N -0.077 115.614 115.700 -0.015 0.000 2.462 148 S HA 0.741 5.213 4.470 0.003 0.000 0.294 148 S C -1.164 173.316 174.600 -0.199 0.000 1.144 148 S CA -0.185 58.013 58.200 -0.004 0.000 1.088 148 S CB 1.017 64.195 63.200 -0.037 0.000 1.009 148 S HN 0.523 nan 8.310 nan 0.000 0.484 149 Y N 0.544 120.813 120.300 -0.051 0.000 2.442 149 Y HA 0.602 5.154 4.550 0.003 0.000 0.344 149 Y C 0.740 176.627 175.900 -0.022 0.000 0.976 149 Y CA -0.781 57.245 58.100 -0.123 0.000 1.040 149 Y CB 1.920 40.232 38.460 -0.248 0.000 1.228 149 Y HN 0.782 nan 8.280 nan 0.000 0.451 150 G N 2.386 111.267 108.800 0.135 0.000 2.552 150 G HA2 0.603 4.565 3.960 0.003 0.000 0.318 150 G HA3 0.603 4.565 3.960 0.003 0.000 0.318 150 G C -2.906 172.156 174.900 0.270 0.000 1.240 150 G CA -1.951 43.248 45.100 0.165 0.000 1.002 150 G HN 0.304 nan 8.290 nan 0.000 0.493 151 P HA 0.312 nan 4.420 nan 0.000 0.275 151 P C -0.657 176.725 177.300 0.136 0.000 1.228 151 P CA -0.124 63.076 63.100 0.167 0.000 0.786 151 P CB 1.275 33.029 31.700 0.090 0.000 0.927 152 R N -0.030 120.501 120.500 0.051 0.000 2.728 152 R HA 0.672 5.014 4.340 0.003 0.000 0.274 152 R C 0.223 176.444 176.300 -0.132 0.000 1.030 152 R CA -0.853 55.215 56.100 -0.053 0.000 0.876 152 R CB 0.069 30.303 30.300 -0.110 0.000 1.259 152 R HN 0.192 nan 8.270 nan 0.000 0.468 153 A N 0.539 123.283 122.820 -0.126 0.000 1.897 153 A HA 0.019 4.341 4.320 0.003 0.000 0.215 153 A C 0.066 177.541 177.584 -0.181 0.000 1.181 153 A CA 1.142 53.103 52.037 -0.126 0.000 0.620 153 A CB -0.561 18.390 19.000 -0.082 0.000 0.821 153 A HN 0.680 nan 8.150 nan 0.000 0.443 154 E N 0.234 120.300 120.200 -0.223 0.000 2.313 154 E HA 0.427 4.779 4.350 0.003 0.000 0.272 154 E C -0.586 175.783 176.600 -0.385 0.000 1.038 154 E CA -0.448 55.828 56.400 -0.207 0.000 0.863 154 E CB 0.217 29.821 29.700 -0.161 0.000 1.060 154 E HN 0.499 nan 8.360 nan 0.000 0.402 155 H N 0.850 119.694 119.070 -0.377 0.000 3.016 155 H HA 0.005 4.563 4.556 0.004 0.000 0.345 155 H C -0.596 174.227 175.328 -0.842 0.000 1.066 155 H CA 0.761 56.478 56.048 -0.551 0.000 1.390 155 H CB 0.031 29.507 29.762 -0.477 0.000 1.344 155 H HN 0.409 nan 8.280 nan 0.000 0.605 156 Y N 1.453 121.271 120.300 -0.803 0.000 2.335 156 Y HA 0.265 4.817 4.550 0.003 0.000 0.323 156 Y C 0.538 175.774 175.900 -1.107 0.000 1.224 156 Y CA -0.171 57.370 58.100 -0.931 0.000 1.241 156 Y CB 0.937 38.600 38.460 -1.329 0.000 1.235 156 Y HN 0.590 nan 8.280 nan 0.000 0.492 157 H N 2.695 121.761 119.070 -0.007 0.000 2.689 157 H HA 0.235 4.793 4.556 0.004 0.000 0.346 157 H C -1.669 173.808 175.328 0.248 0.000 1.037 157 H CA -0.901 55.193 56.048 0.076 0.000 1.234 157 H CB 1.968 31.736 29.762 0.010 0.000 1.572 157 H HN 0.575 nan 8.280 nan 0.000 0.524 158 F N 3.814 123.932 119.950 0.279 0.000 2.444 158 F HA 0.430 4.959 4.527 0.004 0.000 0.342 158 F C -1.541 174.327 175.800 0.113 0.000 1.121 158 F CA -0.835 57.311 58.000 0.244 0.000 0.997 158 F CB 0.648 39.823 39.000 0.292 0.000 1.130 158 F HN 0.290 nan 8.300 nan 0.000 0.454 159 L N 5.314 126.055 121.223 -0.805 0.000 2.322 159 L HA 0.466 4.808 4.340 0.003 0.000 0.281 159 L C 0.371 176.645 176.870 -0.993 0.000 1.014 159 L CA -0.544 53.894 54.840 -0.671 0.000 0.815 159 L CB 2.002 43.870 42.059 -0.319 0.000 1.247 159 L HN 0.777 nan 8.230 nan 0.000 0.421 160 T N 0.697 114.849 114.554 -0.670 0.000 2.813 160 T HA 0.469 4.821 4.350 0.003 0.000 0.297 160 T C -2.360 172.215 174.700 -0.208 0.000 1.036 160 T CA -1.420 60.420 62.100 -0.433 0.000 1.044 160 T CB 0.466 69.085 68.868 -0.414 0.000 0.993 160 T HN 0.266 nan 8.240 nan 0.000 0.535 161 P HA 0.217 nan 4.420 nan 0.000 0.271 161 P C -0.400 176.858 177.300 -0.071 0.000 1.233 161 P CA -0.654 62.433 63.100 -0.021 0.000 0.789 161 P CB 0.185 31.919 31.700 0.058 0.000 0.951 162 V N 2.022 121.893 119.914 -0.072 0.000 2.599 162 V HA 0.032 4.154 4.120 0.003 0.000 0.300 162 V C 0.924 176.941 176.094 -0.130 0.000 1.034 162 V CA 0.684 62.921 62.300 -0.105 0.000 1.115 162 V CB -0.517 31.271 31.823 -0.059 0.000 0.934 162 V HN 0.654 nan 8.190 nan 0.000 0.485 163 E N 4.126 124.170 120.200 -0.259 0.000 2.359 163 E HA 0.607 4.959 4.350 0.003 0.000 0.266 163 E C -1.117 175.358 176.600 -0.209 0.000 0.920 163 E CA -1.035 55.219 56.400 -0.244 0.000 0.788 163 E CB 2.425 31.938 29.700 -0.312 0.000 1.279 163 E HN 0.632 nan 8.360 nan 0.000 0.438 164 E N 0.372 120.532 120.200 -0.066 0.000 2.191 164 E HA 0.482 4.834 4.350 0.003 0.000 0.278 164 E C -0.630 176.050 176.600 0.133 0.000 0.972 164 E CA -0.867 55.562 56.400 0.048 0.000 0.804 164 E CB 1.861 31.582 29.700 0.035 0.000 1.110 164 E HN 0.619 nan 8.360 nan 0.000 0.394 165 A N 4.486 127.460 122.820 0.257 0.000 2.466 165 A HA 0.226 4.548 4.320 0.003 0.000 0.238 165 A C -2.163 175.455 177.584 0.056 0.000 1.074 165 A CA -0.942 51.210 52.037 0.192 0.000 0.774 165 A CB -0.365 18.692 19.000 0.095 0.000 1.015 165 A HN 0.359 nan 8.150 nan 0.000 0.498 166 P HA 0.208 nan 4.420 nan 0.000 0.269 166 P C -0.474 176.833 177.300 0.013 0.000 1.217 166 P CA 0.166 63.263 63.100 -0.005 0.000 0.783 166 P CB 0.395 32.079 31.700 -0.028 0.000 0.898 167 K N 0.764 121.175 120.400 0.019 0.000 2.527 167 K HA 0.621 4.943 4.320 0.003 0.000 0.260 167 K C -1.180 175.430 176.600 0.017 0.000 0.937 167 K CA -0.487 55.807 56.287 0.011 0.000 0.826 167 K CB 1.653 34.156 32.500 0.005 0.000 1.359 167 K HN 0.745 nan 8.250 nan 0.000 0.434 168 G N 3.043 111.850 108.800 0.012 0.000 2.770 168 G HA2 -0.156 3.806 3.960 0.003 0.000 0.686 168 G HA3 -0.156 3.806 3.960 0.003 0.000 0.686 168 G C 0.223 175.133 174.900 0.018 0.000 1.180 168 G CA -0.105 45.003 45.100 0.013 0.000 0.767 168 G HN 0.703 nan 8.290 nan 0.000 0.646 169 M N 1.131 120.738 119.600 0.011 0.000 2.108 169 M HA -0.104 4.378 4.480 0.003 0.000 0.257 169 M C 2.467 178.777 176.300 0.016 0.000 1.071 169 M CA 2.117 57.423 55.300 0.010 0.000 1.093 169 M CB -0.271 32.332 32.600 0.005 0.000 1.345 169 M HN 0.624 nan 8.290 nan 0.000 0.403 170 L N -0.394 120.840 121.223 0.019 0.000 2.191 170 L HA -0.137 4.205 4.340 0.003 0.000 0.212 170 L C 2.338 179.231 176.870 0.039 0.000 1.103 170 L CA 0.980 55.832 54.840 0.020 0.000 0.769 170 L CB -0.629 41.441 42.059 0.018 0.000 0.908 170 L HN 0.378 nan 8.230 nan 0.000 0.438 171 A N -0.689 122.168 122.820 0.063 0.000 2.267 171 A HA 0.110 4.432 4.320 0.003 0.000 0.213 171 A C 1.104 178.792 177.584 0.173 0.000 1.192 171 A CA -0.196 51.917 52.037 0.128 0.000 0.851 171 A CB -0.062 19.005 19.000 0.110 0.000 0.881 171 A HN 0.206 nan 8.150 nan 0.000 0.494 172 R N -0.838 119.720 120.500 0.095 0.000 2.726 172 R HA 0.493 4.835 4.340 0.003 0.000 0.272 172 R C 0.811 177.150 176.300 0.065 0.000 1.097 172 R CA 0.813 56.969 56.100 0.093 0.000 1.198 172 R CB 0.260 30.581 30.300 0.035 0.000 1.114 172 R HN 0.529 nan 8.270 nan 0.000 0.550 173 G N -0.193 108.645 108.800 0.064 0.000 2.352 173 G HA2 -0.160 3.802 3.960 0.003 0.000 0.324 173 G HA3 -0.160 3.802 3.960 0.003 0.000 0.324 173 G C -1.152 173.736 174.900 -0.021 0.000 1.249 173 G CA -0.868 44.220 45.100 -0.021 0.000 1.053 173 G HN 0.490 nan 8.290 nan 0.000 0.492 174 S N -0.205 115.414 115.700 -0.134 0.000 2.554 174 S HA 0.761 5.233 4.470 0.003 0.000 0.278 174 S C -1.059 173.375 174.600 -0.276 0.000 1.242 174 S CA -0.069 58.082 58.200 -0.083 0.000 1.051 174 S CB 0.942 64.107 63.200 -0.058 0.000 0.986 174 S HN 0.531 nan 8.310 nan 0.000 0.502 175 Y N 0.486 120.782 120.300 -0.007 0.000 2.512 175 Y HA 0.515 5.067 4.550 0.003 0.000 0.348 175 Y C 0.379 176.243 175.900 -0.059 0.000 0.990 175 Y CA -0.867 57.222 58.100 -0.018 0.000 1.033 175 Y CB 1.834 40.279 38.460 -0.025 0.000 1.259 175 Y HN 0.684 nan 8.280 nan 0.000 0.461 176 S N 2.172 117.932 115.700 0.100 0.000 2.568 176 S HA 0.875 5.347 4.470 0.003 0.000 0.302 176 S C -1.094 173.457 174.600 -0.081 0.000 1.082 176 S CA -0.722 57.456 58.200 -0.038 0.000 1.009 176 S CB 1.531 64.698 63.200 -0.055 0.000 1.069 176 S HN 0.536 nan 8.310 nan 0.000 0.500 177 I N 1.195 121.550 120.570 -0.358 0.000 2.533 177 I HA 0.405 4.577 4.170 0.003 0.000 0.290 177 I C -0.544 175.404 176.117 -0.281 0.000 1.056 177 I CA -0.684 60.365 61.300 -0.419 0.000 1.057 177 I CB 2.287 39.670 38.000 -1.029 0.000 1.240 177 I HN 0.569 nan 8.210 nan 0.000 0.423 178 K N 4.429 124.814 120.400 -0.025 0.000 2.293 178 K HA 0.507 4.829 4.320 0.003 0.000 0.267 178 K C -0.765 175.814 176.600 -0.035 0.000 1.010 178 K CA -0.347 55.925 56.287 -0.025 0.000 0.875 178 K CB 1.807 34.310 32.500 0.006 0.000 1.106 178 K HN 0.480 nan 8.250 nan 0.000 0.450 179 S N 2.487 118.033 115.700 -0.256 0.000 2.509 179 S HA 0.529 5.001 4.470 0.003 0.000 0.297 179 S C -0.565 173.750 174.600 -0.476 0.000 1.118 179 S CA -0.813 57.089 58.200 -0.497 0.000 1.074 179 S CB 1.077 63.627 63.200 -1.084 0.000 1.038 179 S HN 0.424 nan 8.310 nan 0.000 0.498 180 R N 1.154 121.517 120.500 -0.228 0.000 2.621 180 R HA 0.509 4.851 4.340 0.003 0.000 0.284 180 R C -1.746 174.715 176.300 0.269 0.000 0.998 180 R CA -0.433 55.700 56.100 0.055 0.000 0.895 180 R CB 1.330 31.665 30.300 0.057 0.000 1.195 180 R HN 0.589 nan 8.270 nan 0.000 0.450 181 F N 1.432 121.577 119.950 0.325 0.000 2.449 181 F HA 0.672 5.201 4.527 0.002 0.000 0.342 181 F C -0.140 175.800 175.800 0.233 0.000 1.127 181 F CA 0.055 58.255 58.000 0.333 0.000 0.975 181 F CB 1.778 41.027 39.000 0.415 0.000 1.146 181 F HN 0.459 nan 8.300 nan 0.000 0.444 182 T N 3.196 117.698 114.554 -0.088 0.000 2.618 182 T HA 0.595 4.947 4.350 0.003 0.000 0.286 182 T C -1.684 172.975 174.700 -0.069 0.000 1.027 182 T CA -0.294 61.798 62.100 -0.014 0.000 1.063 182 T CB 1.293 70.134 68.868 -0.044 0.000 1.440 182 T HN 0.729 nan 8.240 nan 0.000 0.505 183 D N -0.949 119.426 120.400 -0.041 0.000 2.825 183 D HA 0.301 4.943 4.640 0.003 0.000 0.327 183 D C 0.034 176.318 176.300 -0.027 0.000 1.277 183 D CA -0.337 53.655 54.000 -0.013 0.000 0.950 183 D CB -0.181 40.697 40.800 0.132 0.000 1.438 183 D HN 0.517 nan 8.370 nan 0.000 0.526 184 D N -1.300 119.095 120.400 -0.008 0.000 2.348 184 D HA -0.060 4.582 4.640 0.003 0.000 0.216 184 D C 0.406 176.701 176.300 -0.010 0.000 0.970 184 D CA 0.557 54.549 54.000 -0.014 0.000 0.889 184 D CB -0.281 40.513 40.800 -0.009 0.000 0.912 184 D HN 0.255 nan 8.370 nan 0.000 0.524 185 D N 0.636 121.034 120.400 -0.003 0.000 2.349 185 D HA -0.002 4.640 4.640 0.003 0.000 0.224 185 D C 0.316 176.597 176.300 -0.032 0.000 1.029 185 D CA 0.147 54.141 54.000 -0.010 0.000 0.879 185 D CB -0.013 40.789 40.800 0.003 0.000 0.906 185 D HN 0.269 nan 8.370 nan 0.000 0.528 186 K N -0.299 120.074 120.400 -0.044 0.000 3.129 186 K HA -0.127 4.195 4.320 0.003 0.000 0.273 186 K C -0.404 176.143 176.600 -0.088 0.000 1.123 186 K CA 0.404 56.658 56.287 -0.055 0.000 0.800 186 K CB -2.220 30.259 32.500 -0.035 0.000 1.238 186 K HN 0.117 nan 8.250 nan 0.000 0.492 187 T N 1.315 115.775 114.554 -0.158 0.000 2.888 187 T HA 0.011 4.363 4.350 0.003 0.000 0.301 187 T C 0.244 174.762 174.700 -0.304 0.000 1.001 187 T CA -0.259 61.672 62.100 -0.282 0.000 1.147 187 T CB 0.810 69.376 68.868 -0.504 0.000 0.931 187 T HN 0.109 nan 8.240 nan 0.000 0.541 188 D N 1.524 121.827 120.400 -0.162 0.000 2.517 188 D HA 0.052 4.694 4.640 0.003 0.000 0.220 188 D C 1.201 177.515 176.300 0.023 0.000 1.158 188 D CA -0.256 53.727 54.000 -0.028 0.000 0.992 188 D CB -0.002 40.815 40.800 0.027 0.000 1.058 188 D HN 0.509 nan 8.370 nan 0.000 0.516 189 H N 1.935 121.126 119.070 0.200 0.000 2.353 189 H HA 0.060 4.618 4.556 0.003 0.000 0.300 189 H C 0.386 175.847 175.328 0.222 0.000 1.090 189 H CA 0.800 56.978 56.048 0.218 0.000 1.327 189 H CB 0.358 30.311 29.762 0.318 0.000 1.383 189 H HN 0.297 nan 8.280 nan 0.000 0.508 190 L N -0.631 120.860 121.223 0.447 0.000 2.591 190 L HA 0.296 4.638 4.340 0.003 0.000 0.257 190 L C -1.194 176.031 176.870 0.592 0.000 0.935 190 L CA -0.272 54.836 54.840 0.446 0.000 0.873 190 L CB 2.312 44.600 42.059 0.381 0.000 1.397 190 L HN -0.168 nan 8.230 nan 0.000 0.414 191 S N 2.525 118.534 115.700 0.515 0.000 2.521 191 S HA 0.866 5.338 4.470 0.003 0.000 0.295 191 S C -1.722 173.234 174.600 0.594 0.000 1.098 191 S CA -0.440 58.024 58.200 0.440 0.000 0.999 191 S CB 1.289 64.618 63.200 0.214 0.000 1.034 191 S HN 0.653 nan 8.310 nan 0.000 0.483 192 W N 1.436 122.904 121.300 0.280 0.000 3.074 192 W HA 0.780 5.441 4.660 0.002 0.000 0.332 192 W C -1.463 175.294 176.519 0.396 0.000 1.253 192 W CA -0.768 56.774 57.345 0.328 0.000 1.180 192 W CB 0.725 30.440 29.460 0.424 0.000 1.445 192 W HN 0.584 nan 8.180 nan 0.000 0.573 193 E N 2.416 122.924 120.200 0.513 0.000 2.248 193 E HA 0.550 4.902 4.350 0.003 0.000 0.267 193 E C -0.970 175.987 176.600 0.595 0.000 0.877 193 E CA -0.777 55.824 56.400 0.334 0.000 0.759 193 E CB 1.706 31.491 29.700 0.141 0.000 1.182 193 E HN 0.588 nan 8.360 nan 0.000 0.418 194 W N 2.245 123.682 121.300 0.229 0.000 3.018 194 W HA 0.549 5.211 4.660 0.003 0.000 0.352 194 W C -1.421 175.172 176.519 0.123 0.000 1.230 194 W CA -0.881 56.583 57.345 0.198 0.000 1.162 194 W CB 0.353 29.931 29.460 0.197 0.000 1.483 194 W HN 0.320 nan 8.180 nan 0.000 0.584 195 N N 1.009 119.840 118.700 0.218 0.000 2.262 195 N HA 0.635 5.377 4.740 0.003 0.000 0.295 195 N C -1.887 173.727 175.510 0.172 0.000 1.161 195 N CA -0.612 52.474 53.050 0.061 0.000 0.767 195 N CB 2.937 41.463 38.487 0.065 0.000 1.499 195 N HN 0.383 nan 8.380 nan 0.000 0.476 196 L N 0.686 121.986 121.223 0.128 0.000 2.386 196 L HA 0.555 4.897 4.340 0.003 0.000 0.271 196 L C -0.749 176.242 176.870 0.202 0.000 0.993 196 L CA -0.113 54.857 54.840 0.216 0.000 0.819 196 L CB 1.912 44.058 42.059 0.145 0.000 1.294 196 L HN 0.487 nan 8.230 nan 0.000 0.414 197 T N 5.932 120.594 114.554 0.180 0.000 2.809 197 T HA 0.563 4.915 4.350 0.003 0.000 0.284 197 T C -0.467 174.298 174.700 0.108 0.000 0.992 197 T CA -0.300 61.886 62.100 0.142 0.000 0.957 197 T CB 0.882 69.810 68.868 0.101 0.000 0.942 197 T HN 0.271 nan 8.240 nan 0.000 0.439 198 I N 4.113 124.758 120.570 0.125 0.000 2.315 198 I HA 0.428 4.599 4.170 0.003 0.000 0.291 198 I C 0.462 176.584 176.117 0.009 0.000 1.006 198 I CA -0.548 60.785 61.300 0.054 0.000 1.265 198 I CB 0.666 38.733 38.000 0.112 0.000 1.387 198 I HN 0.482 nan 8.210 nan 0.000 0.475 199 K N 4.457 124.815 120.400 -0.070 0.000 2.350 199 K HA 0.362 4.684 4.320 0.003 0.000 0.241 199 K C 0.711 177.239 176.600 -0.120 0.000 0.994 199 K CA -0.903 55.340 56.287 -0.074 0.000 0.839 199 K CB 2.628 35.090 32.500 -0.064 0.000 1.244 199 K HN 0.318 nan 8.250 nan 0.000 0.443 200 K N 0.521 120.873 120.400 -0.079 0.000 2.097 200 K HA -0.105 4.216 4.320 0.003 0.000 0.206 200 K C -0.267 176.257 176.600 -0.128 0.000 1.049 200 K CA 1.657 57.894 56.287 -0.082 0.000 0.933 200 K CB 0.272 32.748 32.500 -0.040 0.000 0.717 200 K HN 0.454 nan 8.250 nan 0.000 0.442 201 D N -2.244 118.077 120.400 -0.133 0.000 2.570 201 D HA 0.122 4.764 4.640 0.003 0.000 0.244 201 D C -0.742 175.468 176.300 -0.150 0.000 1.178 201 D CA -0.594 53.322 54.000 -0.139 0.000 0.881 201 D CB 0.556 41.352 40.800 -0.006 0.000 1.453 201 D HN 0.004 nan 8.370 nan 0.000 0.447 202 W N 0.000 121.314 121.300 0.024 0.000 2.388 202 W HA 0.000 4.662 4.660 0.003 0.000 0.303 202 W CA 0.000 57.359 57.345 0.024 0.000 1.226 202 W CB 0.000 29.470 29.460 0.017 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535