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 2jht_1_D DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR TGVTIDTTDY MVGSYGPRAE EYEFLTPVEE 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 0.029 0.000 1.274 65 A CA 0.000 52.055 52.037 0.031 0.000 0.836 65 A CB 0.000 19.015 19.000 0.025 0.000 0.831 66 M N -1.552 118.068 119.600 0.034 0.000 1.361 66 M HA 0.122 4.630 4.480 0.046 0.000 0.400 66 M C -0.986 175.336 176.300 0.038 0.000 2.210 66 M CA 0.747 56.066 55.300 0.032 0.000 0.535 66 M CB 0.128 32.744 32.600 0.027 0.000 3.071 66 M HN 0.365 nan 8.290 nan 0.000 0.651 67 V N 4.012 123.948 119.914 0.037 0.000 2.583 67 V HA 0.071 4.219 4.120 0.046 0.000 0.302 67 V C -2.135 173.992 176.094 0.054 0.000 1.033 67 V CA -0.304 62.020 62.300 0.041 0.000 1.194 67 V CB -0.486 31.359 31.823 0.036 0.000 0.879 67 V HN 0.309 nan 8.190 nan 0.000 0.482 68 P HA 0.070 nan 4.420 nan 0.000 0.263 68 P C 0.687 178.040 177.300 0.089 0.000 1.195 68 P CA 0.100 63.252 63.100 0.086 0.000 0.762 68 P CB 0.425 32.181 31.700 0.093 0.000 0.799 69 N N 3.098 121.858 118.700 0.102 0.000 2.104 69 N HA -0.098 4.670 4.740 0.046 0.000 0.190 69 N C -0.088 175.468 175.510 0.077 0.000 1.024 69 N CA 1.205 54.310 53.050 0.091 0.000 0.853 69 N CB 0.013 38.560 38.487 0.100 0.000 1.008 69 N HN 0.152 nan 8.380 nan 0.000 0.424 70 V N 0.693 120.641 119.914 0.057 0.000 2.495 70 V HA 0.448 4.596 4.120 0.046 0.000 0.298 70 V C -0.698 175.445 176.094 0.082 0.000 1.031 70 V CA -0.854 61.446 62.300 -0.001 0.000 0.871 70 V CB 1.967 33.546 31.823 -0.408 0.000 0.988 70 V HN -0.163 nan 8.190 nan 0.000 0.432 71 V N 5.311 125.287 119.914 0.103 0.000 2.443 71 V HA 0.360 4.507 4.120 0.046 0.000 0.293 71 V C -0.144 175.994 176.094 0.074 0.000 1.021 71 V CA -0.687 61.664 62.300 0.085 0.000 0.848 71 V CB 1.964 33.819 31.823 0.053 0.000 0.998 71 V HN 0.619 nan 8.190 nan 0.000 0.424 72 V N 4.744 124.678 119.914 0.033 0.000 2.508 72 V HA 0.204 4.351 4.120 0.046 0.000 0.281 72 V C 1.415 177.423 176.094 -0.143 0.000 1.041 72 V CA 0.890 63.129 62.300 -0.101 0.000 1.016 72 V CB 1.122 32.821 31.823 -0.207 0.000 0.984 72 V HN 1.085 nan 8.190 nan 0.000 0.478 73 T N 0.797 115.259 114.554 -0.153 0.000 2.978 73 T HA 0.382 4.760 4.350 0.046 0.000 0.248 73 T C 0.654 175.244 174.700 -0.183 0.000 1.018 73 T CA 0.502 62.519 62.100 -0.139 0.000 1.026 73 T CB 0.649 69.457 68.868 -0.099 0.000 1.032 73 T HN 0.971 nan 8.240 nan 0.000 0.485 74 G N 1.021 109.677 108.800 -0.239 0.000 2.766 74 G HA2 0.578 4.566 3.960 0.046 0.000 0.297 74 G HA3 0.578 4.566 3.960 0.046 0.000 0.297 74 G C -2.026 172.692 174.900 -0.303 0.000 1.431 74 G CA -0.850 44.102 45.100 -0.248 0.000 1.042 74 G HN 0.498 nan 8.290 nan 0.000 0.542 75 L N 1.430 122.446 121.223 -0.345 0.000 2.317 75 L HA 0.910 5.277 4.340 0.046 0.000 0.281 75 L C -0.481 176.204 176.870 -0.308 0.000 1.024 75 L CA -0.322 54.333 54.840 -0.309 0.000 0.810 75 L CB 2.118 43.991 42.059 -0.309 0.000 1.240 75 L HN 0.488 nan 8.230 nan 0.000 0.427 76 T N 5.477 119.861 114.554 -0.283 0.000 2.886 76 T HA 0.409 4.787 4.350 0.046 0.000 0.292 76 T C -0.453 174.073 174.700 -0.291 0.000 1.012 76 T CA -0.451 61.469 62.100 -0.301 0.000 0.982 76 T CB 1.550 70.285 68.868 -0.223 0.000 1.018 76 T HN 0.436 nan 8.240 nan 0.000 0.451 77 L N 3.438 124.431 121.223 -0.384 0.000 2.334 77 L HA 0.312 4.679 4.340 0.046 0.000 0.286 77 L C -0.100 176.685 176.870 -0.142 0.000 1.108 77 L CA -0.651 54.046 54.840 -0.238 0.000 0.875 77 L CB 0.562 42.408 42.059 -0.354 0.000 1.246 77 L HN 0.436 nan 8.230 nan 0.000 0.439 78 V N 3.124 123.001 119.914 -0.061 0.000 2.381 78 V HA 0.023 4.171 4.120 0.046 0.000 0.257 78 V C 0.245 176.354 176.094 0.026 0.000 1.057 78 V CA -0.127 62.143 62.300 -0.049 0.000 1.013 78 V CB 0.764 32.547 31.823 -0.066 0.000 1.069 78 V HN 0.816 nan 8.190 nan 0.000 0.484 79 C N 5.078 124.382 119.300 0.008 0.000 2.442 79 C HA 0.427 4.915 4.460 0.046 0.000 0.335 79 C C 1.763 176.744 174.990 -0.014 0.000 1.134 79 C CA 0.024 59.084 59.018 0.070 0.000 1.344 79 C CB 1.005 28.850 27.740 0.175 0.000 1.956 79 C HN 1.001 nan 8.230 nan 0.000 0.438 80 S N 3.120 118.821 115.700 0.001 0.000 2.419 80 S HA -0.104 4.394 4.470 0.046 0.000 0.233 80 S C 1.521 176.077 174.600 -0.073 0.000 1.016 80 S CA 1.882 60.059 58.200 -0.039 0.000 0.974 80 S CB -0.117 63.074 63.200 -0.015 0.000 0.786 80 S HN 0.780 nan 8.310 nan 0.000 0.492 81 S N 1.551 117.236 115.700 -0.025 0.000 2.496 81 S HA 0.449 4.946 4.470 0.046 0.000 0.224 81 S C 0.965 175.214 174.600 -0.585 0.000 0.996 81 S CA 0.346 58.505 58.200 -0.069 0.000 0.927 81 S CB -0.397 62.980 63.200 0.294 0.000 0.774 81 S HN 0.813 nan 8.310 nan 0.000 0.524 82 A N 3.255 125.656 122.820 -0.699 0.000 2.515 82 A HA 0.259 4.606 4.320 0.046 0.000 0.263 82 A C -0.619 176.519 177.584 -0.743 0.000 1.096 82 A CA -1.062 50.294 52.037 -1.136 0.000 0.769 82 A CB 0.010 18.695 19.000 -0.525 0.000 1.040 82 A HN 0.207 nan 8.150 nan 0.000 0.505 83 P HA -0.092 nan 4.420 nan 0.000 0.216 83 P C 0.856 178.004 177.300 -0.254 0.000 1.150 83 P CA 1.935 64.778 63.100 -0.427 0.000 0.843 83 P CB 0.139 31.633 31.700 -0.343 0.000 0.787 84 G N -0.644 108.022 108.800 -0.225 0.000 2.714 84 G HA2 0.571 4.559 3.960 0.046 0.000 0.292 84 G HA3 0.571 4.559 3.960 0.046 0.000 0.292 84 G C -3.023 171.793 174.900 -0.140 0.000 1.308 84 G CA -1.429 43.590 45.100 -0.135 0.000 0.964 84 G HN -0.110 nan 8.290 nan 0.000 0.484 85 P HA 0.387 nan 4.420 nan 0.000 0.271 85 P C -0.800 176.421 177.300 -0.131 0.000 1.218 85 P CA -0.169 62.859 63.100 -0.119 0.000 0.780 85 P CB 0.853 32.500 31.700 -0.089 0.000 0.901 86 L N 3.130 124.210 121.223 -0.238 0.000 2.388 86 L HA 0.432 4.800 4.340 0.046 0.000 0.267 86 L C 0.101 176.638 176.870 -0.555 0.000 0.995 86 L CA -0.188 54.371 54.840 -0.468 0.000 0.864 86 L CB 0.785 42.426 42.059 -0.697 0.000 1.216 86 L HN 0.370 nan 8.230 nan 0.000 0.430 87 E N 4.416 124.450 120.200 -0.278 0.000 2.366 87 E HA 0.616 4.993 4.350 0.046 0.000 0.278 87 E C -1.393 175.187 176.600 -0.034 0.000 0.923 87 E CA -0.916 55.373 56.400 -0.185 0.000 0.761 87 E CB 2.954 32.570 29.700 -0.139 0.000 1.231 87 E HN 0.307 nan 8.360 nan 0.000 0.443 88 L N 1.163 122.284 121.223 -0.170 0.000 2.333 88 L HA 0.330 4.698 4.340 0.046 0.000 0.280 88 L C -0.726 176.064 176.870 -0.134 0.000 1.004 88 L CA -1.001 53.642 54.840 -0.329 0.000 0.820 88 L CB 1.783 43.402 42.059 -0.733 0.000 1.247 88 L HN 0.464 nan 8.230 nan 0.000 0.416 89 D N 4.399 124.864 120.400 0.108 0.000 2.359 89 D HA 0.166 4.833 4.640 0.046 0.000 0.250 89 D C 1.084 177.461 176.300 0.129 0.000 1.264 89 D CA -0.233 53.822 54.000 0.093 0.000 0.911 89 D CB 1.224 42.090 40.800 0.109 0.000 1.056 89 D HN 0.469 nan 8.370 nan 0.000 0.499 90 L N 1.626 122.816 121.223 -0.056 0.000 2.591 90 L HA 0.048 4.416 4.340 0.046 0.000 0.228 90 L C 2.635 179.452 176.870 -0.088 0.000 1.133 90 L CA 0.467 55.230 54.840 -0.129 0.000 0.880 90 L CB -0.311 41.480 42.059 -0.446 0.000 1.033 90 L HN 0.522 nan 8.230 nan 0.000 0.450 91 T N -4.046 110.476 114.554 -0.054 0.000 3.057 91 T HA 0.143 4.520 4.350 0.046 0.000 0.254 91 T C 1.203 175.880 174.700 -0.038 0.000 1.094 91 T CA 0.355 62.431 62.100 -0.040 0.000 1.088 91 T CB 0.104 68.951 68.868 -0.034 0.000 0.934 91 T HN 0.240 nan 8.240 nan 0.000 0.497 92 G N 0.844 109.615 108.800 -0.048 0.000 2.546 92 G HA2 0.305 4.292 3.960 0.046 0.000 0.239 92 G HA3 0.305 4.292 3.960 0.046 0.000 0.239 92 G C -0.802 174.013 174.900 -0.141 0.000 1.476 92 G CA -0.485 44.563 45.100 -0.087 0.000 1.064 92 G HN 0.297 nan 8.290 nan 0.000 0.561 93 D N 0.341 120.614 120.400 -0.211 0.000 2.344 93 D HA 0.133 4.800 4.640 0.046 0.000 0.253 93 D C 1.676 177.729 176.300 -0.411 0.000 1.255 93 D CA -0.122 53.738 54.000 -0.233 0.000 0.894 93 D CB 0.757 41.438 40.800 -0.198 0.000 1.067 93 D HN 0.181 nan 8.370 nan 0.000 0.492 94 L N 2.859 123.943 121.223 -0.233 0.000 2.217 94 L HA -0.074 4.293 4.340 0.046 0.000 0.211 94 L C 1.841 178.652 176.870 -0.098 0.000 1.107 94 L CA 0.556 55.296 54.840 -0.166 0.000 0.783 94 L CB -0.095 42.022 42.059 0.097 0.000 0.919 94 L HN 0.282 nan 8.230 nan 0.000 0.442 95 E N 0.194 120.343 120.200 -0.085 0.000 2.204 95 E HA -0.158 4.219 4.350 0.046 0.000 0.194 95 E C 2.392 178.965 176.600 -0.044 0.000 0.989 95 E CA 1.219 57.604 56.400 -0.025 0.000 0.824 95 E CB -0.119 29.568 29.700 -0.021 0.000 0.756 95 E HN 0.456 nan 8.360 nan 0.000 0.477 96 S N -0.289 115.314 115.700 -0.161 0.000 2.383 96 S HA -0.141 4.357 4.470 0.046 0.000 0.227 96 S C 1.745 176.355 174.600 0.018 0.000 1.026 96 S CA 0.619 58.747 58.200 -0.121 0.000 0.981 96 S CB -0.466 62.610 63.200 -0.208 0.000 0.818 96 S HN 0.152 nan 8.310 nan 0.000 0.472 97 F N 2.306 122.284 119.950 0.047 0.000 2.269 97 F HA 0.138 4.693 4.527 0.045 0.000 0.301 97 F C 2.259 178.097 175.800 0.063 0.000 1.082 97 F CA 0.584 58.616 58.000 0.053 0.000 1.360 97 F CB -0.763 38.306 39.000 0.116 0.000 1.041 97 F HN 0.249 nan 8.300 nan 0.000 0.512 98 K N 0.291 120.834 120.400 0.238 0.000 2.280 98 K HA -0.125 4.223 4.320 0.046 0.000 0.202 98 K C 1.288 177.941 176.600 0.088 0.000 1.047 98 K CA 1.022 57.397 56.287 0.146 0.000 0.942 98 K CB -0.144 32.416 32.500 0.100 0.000 0.739 98 K HN 0.217 nan 8.250 nan 0.000 0.457 99 K N 0.683 121.132 120.400 0.082 0.000 2.399 99 K HA 0.101 4.449 4.320 0.046 0.000 0.204 99 K C -0.194 176.439 176.600 0.054 0.000 1.023 99 K CA 0.054 56.372 56.287 0.052 0.000 1.127 99 K CB 0.635 33.157 32.500 0.036 0.000 0.856 99 K HN 0.183 nan 8.250 nan 0.000 0.514 100 Q N 0.330 120.173 119.800 0.073 0.000 2.416 100 Q HA 0.452 4.819 4.340 0.046 0.000 0.279 100 Q C -0.779 175.210 176.000 -0.019 0.000 1.101 100 Q CA -0.913 54.911 55.803 0.034 0.000 0.830 100 Q CB 2.331 31.102 28.738 0.055 0.000 1.402 100 Q HN -0.024 nan 8.270 nan 0.000 0.445 101 S N 0.368 116.031 115.700 -0.062 0.000 2.546 101 S HA 0.715 5.213 4.470 0.046 0.000 0.274 101 S C -1.603 172.959 174.600 -0.064 0.000 1.121 101 S CA -0.587 57.589 58.200 -0.041 0.000 0.887 101 S CB 0.742 63.969 63.200 0.046 0.000 1.094 101 S HN 0.394 nan 8.310 nan 0.000 0.474 102 F N 1.829 121.887 119.950 0.179 0.000 2.403 102 F HA 0.664 5.218 4.527 0.044 0.000 0.326 102 F C 0.288 176.172 175.800 0.141 0.000 1.081 102 F CA -0.917 57.174 58.000 0.153 0.000 1.041 102 F CB 1.529 40.632 39.000 0.170 0.000 1.234 102 F HN 0.338 nan 8.300 nan 0.000 0.503 103 V N 3.806 123.939 119.914 0.366 0.000 2.448 103 V HA 0.442 4.589 4.120 0.046 0.000 0.295 103 V C -0.374 175.848 176.094 0.214 0.000 1.025 103 V CA -0.755 61.685 62.300 0.233 0.000 0.859 103 V CB 1.713 33.659 31.823 0.205 0.000 0.988 103 V HN 0.482 nan 8.190 nan 0.000 0.431 104 L N 4.197 125.422 121.223 0.003 0.000 2.346 104 L HA 0.565 4.932 4.340 0.046 0.000 0.276 104 L C 0.150 176.667 176.870 -0.589 0.000 1.006 104 L CA -0.759 53.924 54.840 -0.262 0.000 0.817 104 L CB 2.033 43.968 42.059 -0.206 0.000 1.272 104 L HN 0.546 nan 8.230 nan 0.000 0.421 105 K N 2.934 122.541 120.400 -1.321 0.000 2.350 105 K HA 0.098 4.446 4.320 0.046 0.000 0.279 105 K C -0.036 176.274 176.600 -0.485 0.000 1.027 105 K CA -0.363 55.316 56.287 -1.014 0.000 0.969 105 K CB 0.677 32.255 32.500 -1.536 0.000 0.954 105 K HN 0.605 nan 8.250 nan 0.000 0.474 106 E N 2.394 122.424 120.200 -0.282 0.000 2.481 106 E HA -0.010 4.368 4.350 0.046 0.000 0.263 106 E C 0.700 177.242 176.600 -0.098 0.000 0.992 106 E CA 0.389 56.705 56.400 -0.140 0.000 0.938 106 E CB 0.193 29.843 29.700 -0.082 0.000 0.933 106 E HN 0.853 nan 8.360 nan 0.000 0.453 107 G N 1.573 110.354 108.800 -0.033 0.000 2.268 107 G HA2 -0.348 3.640 3.960 0.046 0.000 0.240 107 G HA3 -0.348 3.640 3.960 0.046 0.000 0.240 107 G C 0.427 175.356 174.900 0.048 0.000 1.010 107 G CA 0.111 45.216 45.100 0.009 0.000 0.618 107 G HN 1.090 nan 8.290 nan 0.000 0.516 108 V N -0.905 119.043 119.914 0.056 0.000 3.051 108 V HA 0.702 4.849 4.120 0.046 0.000 0.306 108 V C 0.513 176.728 176.094 0.202 0.000 1.083 108 V CA -0.605 61.778 62.300 0.139 0.000 1.104 108 V CB 1.372 33.325 31.823 0.216 0.000 1.027 108 V HN 0.354 nan 8.190 nan 0.000 0.483 109 E N 1.994 122.298 120.200 0.175 0.000 2.343 109 E HA 0.552 4.930 4.350 0.046 0.000 0.269 109 E C -0.878 175.870 176.600 0.247 0.000 1.047 109 E CA -0.081 56.403 56.400 0.141 0.000 0.874 109 E CB 1.111 30.842 29.700 0.052 0.000 1.033 109 E HN 0.829 nan 8.360 nan 0.000 0.409 110 Y N -0.045 120.279 120.300 0.040 0.000 2.744 110 Y HA 0.734 5.311 4.550 0.045 0.000 0.330 110 Y C -1.038 174.863 175.900 0.001 0.000 1.263 110 Y CA -1.420 56.698 58.100 0.030 0.000 1.065 110 Y CB 1.333 39.826 38.460 0.055 0.000 1.306 110 Y HN 0.404 nan 8.280 nan 0.000 0.459 111 R N 0.686 121.219 120.500 0.056 0.000 2.663 111 R HA 0.695 5.062 4.340 0.046 0.000 0.267 111 R C -2.292 174.023 176.300 0.025 0.000 1.038 111 R CA -0.700 55.351 56.100 -0.081 0.000 0.886 111 R CB 2.113 32.350 30.300 -0.105 0.000 1.249 111 R HN 0.846 nan 8.270 nan 0.000 0.463 112 I N 2.495 123.024 120.570 -0.067 0.000 2.362 112 I HA 0.363 4.560 4.170 0.046 0.000 0.289 112 I C -0.420 175.570 176.117 -0.213 0.000 0.994 112 I CA -0.611 60.648 61.300 -0.068 0.000 1.158 112 I CB 1.848 39.888 38.000 0.065 0.000 1.315 112 I HN 0.328 nan 8.210 nan 0.000 0.451 113 K N 7.224 127.510 120.400 -0.188 0.000 2.235 113 K HA 0.646 4.994 4.320 0.046 0.000 0.266 113 K C -1.197 175.308 176.600 -0.157 0.000 0.980 113 K CA -0.523 55.649 56.287 -0.193 0.000 0.849 113 K CB 1.301 33.704 32.500 -0.162 0.000 1.098 113 K HN 0.537 nan 8.250 nan 0.000 0.445 114 I N 3.006 123.532 120.570 -0.073 0.000 2.389 114 I HA 0.171 4.368 4.170 0.046 0.000 0.288 114 I C -0.589 175.540 176.117 0.021 0.000 0.999 114 I CA -0.491 60.762 61.300 -0.078 0.000 1.129 114 I CB 2.106 40.012 38.000 -0.156 0.000 1.288 114 I HN 0.539 nan 8.210 nan 0.000 0.444 115 S N 6.774 122.422 115.700 -0.086 0.000 2.525 115 S HA 0.800 5.297 4.470 0.046 0.000 0.290 115 S C -0.647 173.920 174.600 -0.054 0.000 1.152 115 S CA -0.556 57.583 58.200 -0.102 0.000 1.072 115 S CB 1.139 64.248 63.200 -0.151 0.000 1.027 115 S HN 0.483 nan 8.310 nan 0.000 0.500 116 F N -0.337 119.517 119.950 -0.160 0.000 2.693 116 F HA 0.766 5.318 4.527 0.042 0.000 0.309 116 F C -1.013 174.778 175.800 -0.016 0.000 1.129 116 F CA -1.467 56.449 58.000 -0.140 0.000 0.948 116 F CB 1.236 40.105 39.000 -0.218 0.000 1.315 116 F HN 0.591 nan 8.300 nan 0.000 0.447 117 R N 1.311 121.885 120.500 0.123 0.000 2.740 117 R HA 0.910 5.277 4.340 0.046 0.000 0.282 117 R C -2.266 174.178 176.300 0.240 0.000 0.969 117 R CA -1.100 55.053 56.100 0.088 0.000 0.918 117 R CB 2.176 32.473 30.300 -0.005 0.000 1.175 117 R HN 0.594 nan 8.270 nan 0.000 0.464 118 V N 2.920 122.995 119.914 0.269 0.000 2.448 118 V HA 0.234 4.381 4.120 0.046 0.000 0.295 118 V C -0.234 175.958 176.094 0.163 0.000 1.025 118 V CA -0.806 61.639 62.300 0.242 0.000 0.859 118 V CB 1.553 33.564 31.823 0.313 0.000 0.988 118 V HN 0.884 nan 8.190 nan 0.000 0.431 119 N N 2.947 121.716 118.700 0.115 0.000 2.436 119 N HA 0.147 4.914 4.740 0.046 0.000 0.178 119 N C 1.415 176.969 175.510 0.073 0.000 1.026 119 N CA 0.662 53.761 53.050 0.081 0.000 0.880 119 N CB 0.560 39.086 38.487 0.064 0.000 1.061 119 N HN 0.547 nan 8.380 nan 0.000 0.434 120 R N -0.406 120.140 120.500 0.077 0.000 2.412 120 R HA 0.316 4.684 4.340 0.046 0.000 0.212 120 R C -0.049 176.292 176.300 0.068 0.000 0.878 120 R CA 0.085 56.224 56.100 0.065 0.000 1.022 120 R CB 1.504 31.838 30.300 0.057 0.000 1.265 120 R HN 0.068 nan 8.270 nan 0.000 0.620 121 E N 0.661 120.909 120.200 0.080 0.000 2.363 121 E HA 0.266 4.644 4.350 0.046 0.000 0.281 121 E C -1.159 175.491 176.600 0.084 0.000 0.953 121 E CA -0.563 55.881 56.400 0.073 0.000 0.778 121 E CB 1.981 31.721 29.700 0.066 0.000 1.220 121 E HN -0.049 nan 8.360 nan 0.000 0.431 122 I N 2.415 123.029 120.570 0.074 0.000 2.815 122 I HA 0.015 4.213 4.170 0.046 0.000 0.291 122 I C -0.149 176.011 176.117 0.072 0.000 1.209 122 I CA 0.194 61.539 61.300 0.075 0.000 1.431 122 I CB 0.505 38.535 38.000 0.050 0.000 1.351 122 I HN 0.181 nan 8.210 nan 0.000 0.585 123 V N 5.134 125.097 119.914 0.082 0.000 2.555 123 V HA 0.363 4.511 4.120 0.046 0.000 0.302 123 V C -0.150 175.974 176.094 0.050 0.000 1.038 123 V CA -0.564 61.779 62.300 0.071 0.000 0.887 123 V CB 1.769 33.631 31.823 0.066 0.000 0.991 123 V HN 0.743 nan 8.190 nan 0.000 0.434 124 S N 2.273 117.990 115.700 0.027 0.000 2.451 124 S HA 0.661 5.159 4.470 0.046 0.000 0.301 124 S C 0.761 175.353 174.600 -0.013 0.000 1.116 124 S CA 0.172 58.371 58.200 -0.000 0.000 1.093 124 S CB 1.384 64.581 63.200 -0.004 0.000 1.017 124 S HN 1.667 nan 8.310 nan 0.000 0.482 125 G N 3.167 111.950 108.800 -0.028 0.000 2.225 125 G HA2 -0.208 3.780 3.960 0.046 0.000 0.264 125 G HA3 -0.208 3.780 3.960 0.046 0.000 0.264 125 G C 0.116 174.968 174.900 -0.081 0.000 1.060 125 G CA -0.401 44.673 45.100 -0.044 0.000 0.833 125 G HN 0.520 nan 8.290 nan 0.000 0.498 126 M N -0.418 119.118 119.600 -0.106 0.000 2.252 126 M HA 0.277 4.785 4.480 0.046 0.000 0.321 126 M C 0.814 176.927 176.300 -0.312 0.000 1.070 126 M CA 1.094 56.227 55.300 -0.278 0.000 1.143 126 M CB 0.349 32.718 32.600 -0.385 0.000 1.498 126 M HN 0.693 nan 8.290 nan 0.000 0.445 127 K N 1.600 121.738 120.400 -0.437 0.000 2.557 127 K HA 0.445 4.793 4.320 0.046 0.000 0.261 127 K C -1.972 174.515 176.600 -0.188 0.000 0.932 127 K CA -0.973 55.164 56.287 -0.250 0.000 0.829 127 K CB 1.663 34.087 32.500 -0.126 0.000 1.358 127 K HN 0.491 nan 8.250 nan 0.000 0.430 128 Y N 3.498 123.748 120.300 -0.083 0.000 2.335 128 Y HA 0.586 5.162 4.550 0.042 0.000 0.338 128 Y C -1.314 174.744 175.900 0.263 0.000 0.977 128 Y CA -1.232 56.991 58.100 0.205 0.000 1.114 128 Y CB 1.147 39.844 38.460 0.395 0.000 1.182 128 Y HN 0.634 nan 8.280 nan 0.000 0.463 129 I N 6.441 126.794 120.570 -0.362 0.000 2.418 129 I HA 0.339 4.537 4.170 0.046 0.000 0.287 129 I C -0.882 174.979 176.117 -0.427 0.000 1.008 129 I CA -0.689 60.442 61.300 -0.282 0.000 1.104 129 I CB 1.897 39.846 38.000 -0.086 0.000 1.264 129 I HN 0.546 nan 8.210 nan 0.000 0.438 130 Q N 5.818 125.461 119.800 -0.261 0.000 2.331 130 Q HA 0.419 4.787 4.340 0.046 0.000 0.267 130 Q C -1.339 174.691 176.000 0.050 0.000 1.006 130 Q CA -0.635 55.102 55.803 -0.109 0.000 0.818 130 Q CB 1.434 30.191 28.738 0.032 0.000 1.276 130 Q HN 0.634 nan 8.270 nan 0.000 0.450 131 H N 2.313 121.305 119.070 -0.129 0.000 2.504 131 H HA 0.336 4.921 4.556 0.048 0.000 0.322 131 H C -0.795 174.430 175.328 -0.170 0.000 1.055 131 H CA -0.668 55.283 56.048 -0.162 0.000 1.231 131 H CB 1.801 31.504 29.762 -0.098 0.000 1.417 131 H HN 0.483 nan 8.280 nan 0.000 0.472 132 T N 4.110 118.544 114.554 -0.202 0.000 2.797 132 T HA 0.330 4.707 4.350 0.046 0.000 0.279 132 T C -0.820 173.719 174.700 -0.268 0.000 0.991 132 T CA -0.573 61.450 62.100 -0.127 0.000 0.979 132 T CB 0.531 69.356 68.868 -0.071 0.000 0.943 132 T HN 0.339 nan 8.240 nan 0.000 0.444 133 Y N 1.330 121.647 120.300 0.028 0.000 2.536 133 Y HA 0.766 5.343 4.550 0.045 0.000 0.347 133 Y C 0.433 176.362 175.900 0.048 0.000 1.000 133 Y CA -1.312 56.806 58.100 0.029 0.000 1.051 133 Y CB 1.874 40.329 38.460 -0.008 0.000 1.259 133 Y HN 0.476 nan 8.280 nan 0.000 0.468 134 R N 1.015 121.601 120.500 0.143 0.000 2.937 134 R HA 0.328 4.695 4.340 0.046 0.000 0.273 134 R C -1.921 174.375 176.300 -0.006 0.000 1.176 134 R CA -0.299 55.772 56.100 -0.048 0.000 1.132 134 R CB 0.796 30.929 30.300 -0.279 0.000 1.270 134 R HN 0.852 nan 8.270 nan 0.000 0.425 135 T N 0.877 115.427 114.554 -0.006 0.000 3.305 135 T HA 0.472 4.850 4.350 0.046 0.000 0.348 135 T C 0.823 175.523 174.700 -0.001 0.000 1.394 135 T CA 0.245 62.322 62.100 -0.039 0.000 1.549 135 T CB 1.118 69.947 68.868 -0.065 0.000 0.962 135 T HN 0.981 nan 8.240 nan 0.000 0.609 136 G N 0.938 109.757 108.800 0.032 0.000 2.213 136 G HA2 -0.214 3.773 3.960 0.046 0.000 0.236 136 G HA3 -0.214 3.773 3.960 0.046 0.000 0.236 136 G C -0.080 174.911 174.900 0.152 0.000 0.991 136 G CA -0.107 45.012 45.100 0.032 0.000 0.629 136 G HN 0.982 nan 8.290 nan 0.000 0.517 137 V N 1.984 122.008 119.914 0.184 0.000 2.483 137 V HA 0.581 4.728 4.120 0.046 0.000 0.295 137 V C 0.821 177.004 176.094 0.149 0.000 1.035 137 V CA -0.118 62.283 62.300 0.169 0.000 0.896 137 V CB 1.705 33.566 31.823 0.064 0.000 0.986 137 V HN 0.293 nan 8.190 nan 0.000 0.447 138 T N 6.055 120.621 114.554 0.019 0.000 2.867 138 T HA 0.175 4.553 4.350 0.046 0.000 0.297 138 T C 1.190 175.776 174.700 -0.190 0.000 0.989 138 T CA 0.479 62.380 62.100 -0.332 0.000 1.159 138 T CB 0.196 68.884 68.868 -0.300 0.000 0.928 138 T HN 0.686 nan 8.240 nan 0.000 0.538 139 I N -0.021 120.423 120.570 -0.210 0.000 3.718 139 I HA 0.508 4.706 4.170 0.046 0.000 0.297 139 I C 0.318 176.357 176.117 -0.131 0.000 1.220 139 I CA -0.089 61.148 61.300 -0.103 0.000 1.381 139 I CB 0.655 38.654 38.000 -0.003 0.000 1.238 139 I HN 0.452 nan 8.210 nan 0.000 0.448 140 D N 0.146 120.431 120.400 -0.191 0.000 2.859 140 D HA 0.462 5.130 4.640 0.046 0.000 0.223 140 D C -1.294 174.828 176.300 -0.295 0.000 1.218 140 D CA -0.233 53.653 54.000 -0.190 0.000 0.850 140 D CB 2.436 43.168 40.800 -0.114 0.000 1.656 140 D HN 0.052 nan 8.370 nan 0.000 0.484 141 T N 2.337 116.692 114.554 -0.332 0.000 2.812 141 T HA 0.662 5.039 4.350 0.046 0.000 0.282 141 T C -1.004 173.508 174.700 -0.313 0.000 0.990 141 T CA -0.511 61.308 62.100 -0.468 0.000 0.960 141 T CB 1.626 70.115 68.868 -0.633 0.000 0.948 141 T HN 0.325 nan 8.240 nan 0.000 0.438 142 T N 2.898 117.282 114.554 -0.284 0.000 2.916 142 T HA 0.464 4.842 4.350 0.046 0.000 0.298 142 T C -1.396 173.086 174.700 -0.364 0.000 1.031 142 T CA -0.941 60.958 62.100 -0.336 0.000 0.993 142 T CB 1.467 70.091 68.868 -0.407 0.000 1.045 142 T HN 0.402 nan 8.240 nan 0.000 0.454 143 D N 2.120 122.306 120.400 -0.356 0.000 2.303 143 D HA 0.358 5.026 4.640 0.046 0.000 0.236 143 D C -0.856 175.294 176.300 -0.250 0.000 1.068 143 D CA -0.230 53.634 54.000 -0.226 0.000 0.830 143 D CB 0.857 41.581 40.800 -0.126 0.000 1.109 143 D HN 0.428 nan 8.370 nan 0.000 0.496 144 Y N 0.855 121.228 120.300 0.121 0.000 2.330 144 Y HA 0.327 4.904 4.550 0.045 0.000 0.336 144 Y C 0.934 176.876 175.900 0.071 0.000 1.036 144 Y CA -0.853 57.372 58.100 0.208 0.000 1.125 144 Y CB 1.078 39.839 38.460 0.502 0.000 1.194 144 Y HN 0.093 nan 8.280 nan 0.000 0.469 145 M N 3.344 123.066 119.600 0.204 0.000 2.227 145 M HA 0.055 4.563 4.480 0.046 0.000 0.349 145 M C 0.394 176.713 176.300 0.031 0.000 1.443 145 M CA 0.117 55.464 55.300 0.078 0.000 1.110 145 M CB 0.650 33.302 32.600 0.086 0.000 1.773 145 M HN 0.694 nan 8.290 nan 0.000 0.463 146 V N 2.406 122.234 119.914 -0.143 0.000 2.581 146 V HA 0.398 4.546 4.120 0.046 0.000 0.240 146 V C 1.011 177.181 176.094 0.125 0.000 1.054 146 V CA 1.242 63.404 62.300 -0.231 0.000 1.076 146 V CB -0.023 31.483 31.823 -0.529 0.000 0.748 146 V HN 1.131 nan 8.190 nan 0.000 0.474 147 G N -0.321 108.520 108.800 0.069 0.000 2.331 147 G HA2 -0.004 3.983 3.960 0.046 0.000 0.479 147 G HA3 -0.004 3.983 3.960 0.046 0.000 0.479 147 G C -0.689 174.177 174.900 -0.057 0.000 1.262 147 G CA -0.188 44.915 45.100 0.005 0.000 1.029 147 G HN 0.259 nan 8.290 nan 0.000 0.487 148 S N -0.506 115.016 115.700 -0.298 0.000 2.501 148 S HA 0.840 5.337 4.470 0.046 0.000 0.301 148 S C -1.328 172.918 174.600 -0.590 0.000 1.096 148 S CA -0.308 57.744 58.200 -0.248 0.000 1.063 148 S CB 1.396 64.504 63.200 -0.152 0.000 1.042 148 S HN 0.585 nan 8.310 nan 0.000 0.494 149 Y N -0.137 120.107 120.300 -0.092 0.000 2.504 149 Y HA 0.584 5.163 4.550 0.048 0.000 0.344 149 Y C 0.594 176.465 175.900 -0.047 0.000 1.023 149 Y CA -0.879 57.115 58.100 -0.176 0.000 1.020 149 Y CB 1.785 40.026 38.460 -0.365 0.000 1.282 149 Y HN 0.802 nan 8.280 nan 0.000 0.454 150 G N 2.165 111.055 108.800 0.149 0.000 2.451 150 G HA2 0.568 4.556 3.960 0.046 0.000 0.303 150 G HA3 0.568 4.556 3.960 0.046 0.000 0.303 150 G C -2.880 172.187 174.900 0.277 0.000 1.166 150 G CA -1.885 43.323 45.100 0.180 0.000 0.884 150 G HN 0.294 nan 8.290 nan 0.000 0.514 151 P HA 0.237 nan 4.420 nan 0.000 0.271 151 P C -0.434 176.966 177.300 0.166 0.000 1.216 151 P CA 0.019 63.233 63.100 0.190 0.000 0.771 151 P CB 1.049 32.821 31.700 0.120 0.000 0.864 152 R N 0.850 121.428 120.500 0.131 0.000 2.741 152 R HA 0.686 5.054 4.340 0.046 0.000 0.274 152 R C 0.287 176.568 176.300 -0.031 0.000 1.029 152 R CA -0.835 55.286 56.100 0.035 0.000 0.880 152 R CB 0.058 30.361 30.300 0.004 0.000 1.264 152 R HN 0.175 nan 8.270 nan 0.000 0.465 153 A N 0.516 123.302 122.820 -0.058 0.000 1.855 153 A HA -0.068 4.280 4.320 0.046 0.000 0.215 153 A C 0.725 178.231 177.584 -0.130 0.000 1.191 153 A CA 1.286 53.280 52.037 -0.073 0.000 0.613 153 A CB -0.626 18.340 19.000 -0.058 0.000 0.829 153 A HN 0.691 nan 8.150 nan 0.000 0.442 154 E N 1.044 121.132 120.200 -0.188 0.000 2.373 154 E HA 0.131 4.509 4.350 0.046 0.000 0.267 154 E C -0.208 176.145 176.600 -0.412 0.000 1.032 154 E CA -0.263 55.985 56.400 -0.253 0.000 0.889 154 E CB 0.439 29.997 29.700 -0.236 0.000 0.984 154 E HN 0.641 nan 8.360 nan 0.000 0.425 155 E N 3.208 123.196 120.200 -0.353 0.000 2.398 155 E HA -0.014 4.364 4.350 0.046 0.000 0.263 155 E C -1.043 175.196 176.600 -0.602 0.000 1.046 155 E CA -0.148 55.998 56.400 -0.423 0.000 0.908 155 E CB 0.373 29.905 29.700 -0.280 0.000 0.963 155 E HN 0.319 nan 8.360 nan 0.000 0.431 156 Y N 1.140 121.062 120.300 -0.630 0.000 2.301 156 Y HA 0.223 4.798 4.550 0.042 0.000 0.325 156 Y C 0.206 175.713 175.900 -0.655 0.000 1.203 156 Y CA -0.415 57.246 58.100 -0.732 0.000 1.255 156 Y CB 1.283 38.963 38.460 -1.300 0.000 1.232 156 Y HN 0.564 nan 8.280 nan 0.000 0.501 157 E N 2.319 122.442 120.200 -0.128 0.000 2.145 157 E HA 0.279 4.657 4.350 0.046 0.000 0.270 157 E C -1.708 175.004 176.600 0.188 0.000 0.906 157 E CA -0.711 55.677 56.400 -0.020 0.000 0.761 157 E CB 1.196 30.870 29.700 -0.044 0.000 1.116 157 E HN 0.415 nan 8.360 nan 0.000 0.408 158 F N 4.774 124.808 119.950 0.140 0.000 2.411 158 F HA 0.448 5.004 4.527 0.047 0.000 0.352 158 F C -1.617 174.215 175.800 0.054 0.000 1.123 158 F CA -0.789 57.327 58.000 0.193 0.000 1.044 158 F CB 0.435 39.638 39.000 0.338 0.000 1.135 158 F HN 0.299 nan 8.300 nan 0.000 0.461 159 L N 5.749 126.485 121.223 -0.811 0.000 2.295 159 L HA 0.442 4.810 4.340 0.046 0.000 0.285 159 L C 0.537 176.696 176.870 -1.184 0.000 1.035 159 L CA -0.702 53.653 54.840 -0.808 0.000 0.806 159 L CB 1.932 43.770 42.059 -0.369 0.000 1.214 159 L HN 0.787 nan 8.230 nan 0.000 0.426 160 T N 0.725 114.730 114.554 -0.915 0.000 2.813 160 T HA 0.373 4.750 4.350 0.046 0.000 0.297 160 T C -2.294 172.227 174.700 -0.299 0.000 1.036 160 T CA -1.428 60.309 62.100 -0.604 0.000 1.044 160 T CB 0.625 69.097 68.868 -0.660 0.000 0.993 160 T HN 0.315 nan 8.240 nan 0.000 0.535 161 P HA 0.136 nan 4.420 nan 0.000 0.271 161 P C -0.171 177.064 177.300 -0.108 0.000 1.233 161 P CA -0.493 62.576 63.100 -0.052 0.000 0.789 161 P CB 0.173 31.905 31.700 0.055 0.000 0.951 162 V N 1.813 121.665 119.914 -0.103 0.000 2.540 162 V HA -0.002 4.145 4.120 0.046 0.000 0.297 162 V C 1.007 176.984 176.094 -0.193 0.000 1.024 162 V CA 0.623 62.832 62.300 -0.152 0.000 1.105 162 V CB -0.753 31.013 31.823 -0.095 0.000 0.938 162 V HN 0.486 nan 8.190 nan 0.000 0.482 163 E N 3.490 123.450 120.200 -0.401 0.000 2.249 163 E HA 0.584 4.962 4.350 0.046 0.000 0.263 163 E C -0.688 175.668 176.600 -0.407 0.000 0.950 163 E CA -0.788 55.335 56.400 -0.461 0.000 0.827 163 E CB 2.700 31.952 29.700 -0.747 0.000 1.220 163 E HN 0.763 nan 8.360 nan 0.000 0.411 164 E N 0.248 120.368 120.200 -0.132 0.000 2.199 164 E HA 0.504 4.881 4.350 0.046 0.000 0.265 164 E C -1.245 175.483 176.600 0.212 0.000 0.882 164 E CA -0.681 55.749 56.400 0.050 0.000 0.759 164 E CB 1.616 31.332 29.700 0.027 0.000 1.148 164 E HN 0.568 nan 8.360 nan 0.000 0.412 165 A N 5.228 128.236 122.820 0.314 0.000 2.462 165 A HA 0.385 4.732 4.320 0.046 0.000 0.243 165 A C -2.272 175.354 177.584 0.070 0.000 1.076 165 A CA -0.981 51.166 52.037 0.183 0.000 0.773 165 A CB -0.095 18.934 19.000 0.048 0.000 1.010 165 A HN 0.442 nan 8.150 nan 0.000 0.493 166 P HA 0.395 nan 4.420 nan 0.000 0.278 166 P C -0.713 176.594 177.300 0.011 0.000 1.258 166 P CA -0.523 62.590 63.100 0.022 0.000 0.811 166 P CB 0.789 32.502 31.700 0.022 0.000 1.063 167 K N 0.114 120.522 120.400 0.013 0.000 2.259 167 K HA 0.646 4.994 4.320 0.046 0.000 0.249 167 K C -0.386 176.221 176.600 0.011 0.000 0.942 167 K CA -0.362 55.928 56.287 0.004 0.000 0.816 167 K CB 1.285 33.787 32.500 0.003 0.000 1.155 167 K HN 0.874 nan 8.250 nan 0.000 0.428 168 G N 1.870 110.674 108.800 0.006 0.000 2.570 168 G HA2 -0.185 3.802 3.960 0.046 0.000 0.686 168 G HA3 -0.185 3.802 3.960 0.046 0.000 0.686 168 G C 0.535 175.442 174.900 0.013 0.000 1.257 168 G CA -0.374 44.731 45.100 0.009 0.000 0.846 168 G HN 0.613 nan 8.290 nan 0.000 0.627 169 M N -0.315 119.290 119.600 0.008 0.000 2.147 169 M HA -0.203 4.304 4.480 0.046 0.000 0.253 169 M C 2.600 178.907 176.300 0.011 0.000 1.075 169 M CA 2.180 57.484 55.300 0.006 0.000 1.085 169 M CB -0.386 32.215 32.600 0.003 0.000 1.305 169 M HN 0.467 nan 8.290 nan 0.000 0.409 170 L N -0.600 120.633 121.223 0.017 0.000 2.313 170 L HA -0.016 4.351 4.340 0.046 0.000 0.214 170 L C 2.509 179.413 176.870 0.056 0.000 1.119 170 L CA 1.518 56.372 54.840 0.024 0.000 0.809 170 L CB -0.875 41.197 42.059 0.022 0.000 0.933 170 L HN 0.219 nan 8.230 nan 0.000 0.449 171 A N -1.122 121.742 122.820 0.073 0.000 1.935 171 A HA -0.026 4.322 4.320 0.046 0.000 0.214 171 A C 1.495 179.186 177.584 0.177 0.000 1.178 171 A CA 0.118 52.236 52.037 0.135 0.000 0.640 171 A CB -0.257 18.792 19.000 0.082 0.000 0.825 171 A HN 0.229 nan 8.150 nan 0.000 0.447 172 R N -0.558 119.994 120.500 0.087 0.000 2.697 172 R HA 0.358 4.726 4.340 0.046 0.000 0.265 172 R C 0.758 177.086 176.300 0.046 0.000 1.009 172 R CA 1.208 57.347 56.100 0.066 0.000 1.099 172 R CB -0.033 30.278 30.300 0.018 0.000 0.965 172 R HN 0.767 nan 8.270 nan 0.000 0.428 173 G N 0.427 109.254 108.800 0.045 0.000 2.362 173 G HA2 -0.187 3.801 3.960 0.046 0.000 0.517 173 G HA3 -0.187 3.801 3.960 0.046 0.000 0.517 173 G C -1.141 173.708 174.900 -0.085 0.000 1.256 173 G CA -0.376 44.696 45.100 -0.047 0.000 1.027 173 G HN 0.565 nan 8.290 nan 0.000 0.491 174 S N -0.241 115.336 115.700 -0.204 0.000 2.452 174 S HA 0.734 5.232 4.470 0.046 0.000 0.284 174 S C -0.884 173.523 174.600 -0.322 0.000 1.171 174 S CA -0.405 57.707 58.200 -0.147 0.000 1.064 174 S CB 0.043 63.189 63.200 -0.089 0.000 0.967 174 S HN 0.626 nan 8.310 nan 0.000 0.484 175 Y N 2.189 122.481 120.300 -0.013 0.000 2.409 175 Y HA 0.477 5.055 4.550 0.045 0.000 0.343 175 Y C 0.542 176.406 175.900 -0.061 0.000 0.973 175 Y CA -0.781 57.303 58.100 -0.027 0.000 1.064 175 Y CB 2.042 40.477 38.460 -0.043 0.000 1.207 175 Y HN 0.503 nan 8.280 nan 0.000 0.452 176 S N 3.491 119.243 115.700 0.088 0.000 2.509 176 S HA 0.741 5.239 4.470 0.046 0.000 0.297 176 S C -0.788 173.785 174.600 -0.045 0.000 1.118 176 S CA -0.645 57.543 58.200 -0.019 0.000 1.074 176 S CB 1.037 64.211 63.200 -0.044 0.000 1.038 176 S HN 0.449 nan 8.310 nan 0.000 0.498 177 I N 2.296 122.679 120.570 -0.312 0.000 2.498 177 I HA 0.367 4.565 4.170 0.046 0.000 0.290 177 I C -0.515 175.405 176.117 -0.328 0.000 1.032 177 I CA -0.487 60.550 61.300 -0.439 0.000 1.073 177 I CB 1.853 39.173 38.000 -1.134 0.000 1.251 177 I HN 0.351 nan 8.210 nan 0.000 0.426 178 K N 4.792 125.143 120.400 -0.083 0.000 2.339 178 K HA 0.575 4.923 4.320 0.046 0.000 0.264 178 K C -0.948 175.551 176.600 -0.169 0.000 0.986 178 K CA -0.527 55.704 56.287 -0.094 0.000 0.866 178 K CB 1.831 34.317 32.500 -0.023 0.000 1.103 178 K HN 0.476 nan 8.250 nan 0.000 0.441 179 S N 2.603 118.085 115.700 -0.363 0.000 2.565 179 S HA 0.501 4.998 4.470 0.046 0.000 0.290 179 S C -0.313 173.921 174.600 -0.610 0.000 1.150 179 S CA -0.918 56.941 58.200 -0.569 0.000 1.058 179 S CB 1.169 63.777 63.200 -0.987 0.000 1.032 179 S HN 0.461 nan 8.310 nan 0.000 0.510 180 R N 0.976 121.264 120.500 -0.352 0.000 2.744 180 R HA 0.501 4.868 4.340 0.046 0.000 0.279 180 R C -1.715 174.765 176.300 0.299 0.000 0.977 180 R CA -0.614 55.462 56.100 -0.039 0.000 0.906 180 R CB 1.755 32.039 30.300 -0.027 0.000 1.197 180 R HN 0.581 nan 8.270 nan 0.000 0.463 181 F N 1.080 121.221 119.950 0.318 0.000 2.477 181 F HA 0.463 5.012 4.527 0.037 0.000 0.335 181 F C -0.060 175.886 175.800 0.244 0.000 1.130 181 F CA -0.091 58.121 58.000 0.354 0.000 0.948 181 F CB 2.117 41.389 39.000 0.454 0.000 1.154 181 F HN 0.562 nan 8.300 nan 0.000 0.439 182 T N 2.842 117.309 114.554 -0.146 0.000 2.626 182 T HA 0.510 4.887 4.350 0.046 0.000 0.299 182 T C -1.909 172.675 174.700 -0.194 0.000 1.181 182 T CA -0.347 61.661 62.100 -0.153 0.000 1.053 182 T CB 1.391 70.182 68.868 -0.128 0.000 1.566 182 T HN 0.726 nan 8.240 nan 0.000 0.486 183 D N -0.764 119.543 120.400 -0.155 0.000 2.825 183 D HA 0.295 4.962 4.640 0.046 0.000 0.327 183 D C -0.011 176.244 176.300 -0.075 0.000 1.277 183 D CA -0.131 53.816 54.000 -0.089 0.000 0.950 183 D CB -0.089 40.736 40.800 0.042 0.000 1.438 183 D HN 0.569 nan 8.370 nan 0.000 0.526 184 D N -1.297 119.075 120.400 -0.047 0.000 2.347 184 D HA -0.021 4.646 4.640 0.046 0.000 0.215 184 D C 0.438 176.719 176.300 -0.033 0.000 0.976 184 D CA 0.503 54.479 54.000 -0.039 0.000 0.884 184 D CB -0.199 40.583 40.800 -0.030 0.000 0.915 184 D HN 0.218 nan 8.370 nan 0.000 0.526 185 D N 0.571 120.953 120.400 -0.030 0.000 2.347 185 D HA -0.046 4.622 4.640 0.046 0.000 0.215 185 D C 0.583 176.851 176.300 -0.053 0.000 0.976 185 D CA 0.443 54.425 54.000 -0.029 0.000 0.884 185 D CB 0.148 40.941 40.800 -0.012 0.000 0.915 185 D HN 0.008 nan 8.370 nan 0.000 0.526 186 K N -1.201 119.152 120.400 -0.078 0.000 3.467 186 K HA -0.121 4.227 4.320 0.046 0.000 0.309 186 K C -0.269 176.249 176.600 -0.137 0.000 1.350 186 K CA 0.412 56.643 56.287 -0.093 0.000 0.934 186 K CB -3.149 29.314 32.500 -0.061 0.000 1.312 186 K HN 0.199 nan 8.250 nan 0.000 0.461 187 T N 2.252 116.684 114.554 -0.202 0.000 2.905 187 T HA -0.010 4.368 4.350 0.046 0.000 0.299 187 T C 0.385 174.846 174.700 -0.398 0.000 1.024 187 T CA 0.066 61.981 62.100 -0.308 0.000 1.151 187 T CB 0.608 69.218 68.868 -0.429 0.000 0.987 187 T HN 0.062 nan 8.240 nan 0.000 0.535 188 D N 1.467 121.740 120.400 -0.212 0.000 2.483 188 D HA 0.050 4.718 4.640 0.046 0.000 0.220 188 D C 1.201 177.486 176.300 -0.025 0.000 1.173 188 D CA -0.285 53.661 54.000 -0.090 0.000 0.964 188 D CB 0.067 40.864 40.800 -0.005 0.000 1.046 188 D HN 0.512 nan 8.370 nan 0.000 0.517 189 H N 2.204 121.364 119.070 0.149 0.000 2.389 189 H HA 0.077 4.652 4.556 0.032 0.000 0.299 189 H C 0.411 175.888 175.328 0.248 0.000 1.081 189 H CA 0.696 56.863 56.048 0.199 0.000 1.345 189 H CB 0.396 30.314 29.762 0.260 0.000 1.393 189 H HN 0.298 nan 8.280 nan 0.000 0.520 190 L N -0.394 121.096 121.223 0.445 0.000 2.703 190 L HA 0.263 4.631 4.340 0.046 0.000 0.257 190 L C -1.290 175.930 176.870 0.583 0.000 0.923 190 L CA -0.270 54.842 54.840 0.454 0.000 0.936 190 L CB 1.970 44.277 42.059 0.414 0.000 1.482 190 L HN -0.151 nan 8.230 nan 0.000 0.432 191 S N 2.794 118.778 115.700 0.473 0.000 2.513 191 S HA 0.908 5.405 4.470 0.046 0.000 0.299 191 S C -1.513 173.419 174.600 0.554 0.000 1.087 191 S CA -0.402 58.027 58.200 0.382 0.000 1.012 191 S CB 1.381 64.674 63.200 0.156 0.000 1.044 191 S HN 0.722 nan 8.310 nan 0.000 0.485 192 W N 0.625 122.069 121.300 0.240 0.000 3.025 192 W HA 0.781 5.465 4.660 0.040 0.000 0.343 192 W C -1.489 175.230 176.519 0.333 0.000 1.246 192 W CA -0.696 56.816 57.345 0.279 0.000 1.178 192 W CB 0.815 30.469 29.460 0.324 0.000 1.463 192 W HN 0.421 nan 8.180 nan 0.000 0.578 193 E N 1.895 122.409 120.200 0.524 0.000 2.272 193 E HA 0.373 4.750 4.350 0.046 0.000 0.269 193 E C -1.115 175.810 176.600 0.542 0.000 0.877 193 E CA -0.682 55.922 56.400 0.340 0.000 0.755 193 E CB 2.058 31.860 29.700 0.170 0.000 1.192 193 E HN 0.597 nan 8.360 nan 0.000 0.422 194 W N 1.935 123.351 121.300 0.194 0.000 2.988 194 W HA 0.505 5.191 4.660 0.043 0.000 0.355 194 W C -1.283 175.297 176.519 0.102 0.000 1.233 194 W CA -0.766 56.670 57.345 0.151 0.000 1.176 194 W CB 0.533 30.099 29.460 0.177 0.000 1.477 194 W HN 0.252 nan 8.180 nan 0.000 0.582 195 N N 0.992 119.814 118.700 0.203 0.000 2.262 195 N HA 0.678 5.446 4.740 0.046 0.000 0.295 195 N C -1.997 173.625 175.510 0.186 0.000 1.161 195 N CA -0.622 52.467 53.050 0.065 0.000 0.767 195 N CB 2.938 41.457 38.487 0.053 0.000 1.499 195 N HN 0.398 nan 8.380 nan 0.000 0.476 196 L N 0.825 122.139 121.223 0.152 0.000 2.438 196 L HA 0.475 4.843 4.340 0.046 0.000 0.270 196 L C -1.000 176.010 176.870 0.232 0.000 0.972 196 L CA -0.116 54.867 54.840 0.238 0.000 0.831 196 L CB 1.902 44.054 42.059 0.154 0.000 1.273 196 L HN 0.504 nan 8.230 nan 0.000 0.405 197 T N 5.843 120.517 114.554 0.200 0.000 2.786 197 T HA 0.580 4.957 4.350 0.046 0.000 0.283 197 T C -0.315 174.458 174.700 0.122 0.000 0.992 197 T CA -0.371 61.828 62.100 0.166 0.000 0.954 197 T CB 1.079 70.010 68.868 0.107 0.000 0.934 197 T HN 0.268 nan 8.240 nan 0.000 0.440 198 I N 3.844 124.503 120.570 0.148 0.000 2.325 198 I HA 0.413 4.611 4.170 0.046 0.000 0.291 198 I C 0.519 176.640 176.117 0.006 0.000 1.019 198 I CA -0.464 60.862 61.300 0.044 0.000 1.302 198 I CB 0.502 38.549 38.000 0.080 0.000 1.401 198 I HN 0.483 nan 8.210 nan 0.000 0.485 199 K N 4.473 124.829 120.400 -0.073 0.000 2.350 199 K HA 0.368 4.716 4.320 0.046 0.000 0.241 199 K C 0.702 177.230 176.600 -0.120 0.000 0.994 199 K CA -0.867 55.376 56.287 -0.072 0.000 0.839 199 K CB 2.117 34.585 32.500 -0.054 0.000 1.244 199 K HN 0.213 nan 8.250 nan 0.000 0.443 200 K N 0.393 120.746 120.400 -0.078 0.000 2.059 200 K HA -0.180 4.168 4.320 0.046 0.000 0.212 200 K C 0.431 176.956 176.600 -0.124 0.000 1.050 200 K CA 1.764 58.004 56.287 -0.078 0.000 0.927 200 K CB -0.443 32.035 32.500 -0.037 0.000 0.714 200 K HN 0.658 nan 8.250 nan 0.000 0.447 201 D N -2.429 117.897 120.400 -0.124 0.000 2.664 201 D HA 0.253 4.920 4.640 0.046 0.000 0.292 201 D C -0.566 175.664 176.300 -0.116 0.000 1.214 201 D CA -0.946 52.962 54.000 -0.154 0.000 0.932 201 D CB -0.363 40.431 40.800 -0.009 0.000 1.420 201 D HN 0.001 nan 8.370 nan 0.000 0.471 202 W N 0.000 121.316 121.300 0.026 0.000 2.388 202 W HA 0.000 4.687 4.660 0.045 0.000 0.303 202 W CA 0.000 57.362 57.345 0.028 0.000 1.226 202 W CB 0.000 29.473 29.460 0.021 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535