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 2ji0_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVYIDYTDY 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 0.000 177.604 177.584 0.033 0.000 1.274 65 A CA 0.000 52.060 52.037 0.038 0.000 0.836 65 A CB 0.000 19.026 19.000 0.043 0.000 0.831 66 M N 1.166 120.786 119.600 0.034 0.000 1.968 66 M HA 0.197 4.710 4.480 0.056 0.000 0.349 66 M C -0.323 175.998 176.300 0.035 0.000 0.870 66 M CA 0.805 56.123 55.300 0.031 0.000 1.157 66 M CB 0.912 33.526 32.600 0.024 0.000 2.210 66 M HN 0.521 nan 8.290 nan 0.000 0.760 67 V N 3.108 123.045 119.914 0.038 0.000 2.394 67 V HA 0.388 4.541 4.120 0.056 0.000 0.282 67 V C -2.079 174.050 176.094 0.058 0.000 1.031 67 V CA -1.367 60.959 62.300 0.043 0.000 0.881 67 V CB 1.100 32.944 31.823 0.035 0.000 0.982 67 V HN 0.146 nan 8.190 nan 0.000 0.451 68 P HA 0.135 nan 4.420 nan 0.000 0.268 68 P C 0.662 178.022 177.300 0.100 0.000 1.205 68 P CA -0.024 63.134 63.100 0.097 0.000 0.771 68 P CB 0.565 32.335 31.700 0.117 0.000 0.858 69 N N 1.828 120.599 118.700 0.118 0.000 2.069 69 N HA -0.097 4.677 4.740 0.056 0.000 0.191 69 N C -0.173 175.401 175.510 0.107 0.000 1.031 69 N CA 1.209 54.327 53.050 0.113 0.000 0.852 69 N CB -0.024 38.541 38.487 0.130 0.000 1.018 69 N HN 0.155 nan 8.380 nan 0.000 0.423 70 V N 0.752 120.730 119.914 0.106 0.000 2.448 70 V HA 0.440 4.593 4.120 0.056 0.000 0.295 70 V C -0.734 175.426 176.094 0.110 0.000 1.025 70 V CA -0.849 61.477 62.300 0.043 0.000 0.859 70 V CB 1.893 33.514 31.823 -0.336 0.000 0.988 70 V HN -0.172 nan 8.190 nan 0.000 0.431 71 V N 5.571 125.547 119.914 0.103 0.000 2.376 71 V HA 0.326 4.479 4.120 0.056 0.000 0.287 71 V C -0.117 176.013 176.094 0.060 0.000 1.015 71 V CA -0.628 61.721 62.300 0.082 0.000 0.834 71 V CB 2.090 33.944 31.823 0.051 0.000 1.001 71 V HN 0.645 nan 8.190 nan 0.000 0.428 72 V N 5.070 125.004 119.914 0.032 0.000 2.415 72 V HA 0.126 4.279 4.120 0.056 0.000 0.267 72 V C 1.515 177.532 176.094 -0.128 0.000 1.042 72 V CA 0.765 63.013 62.300 -0.087 0.000 1.000 72 V CB 0.821 32.571 31.823 -0.123 0.000 1.015 72 V HN 1.064 nan 8.190 nan 0.000 0.478 73 T N 1.057 115.536 114.554 -0.126 0.000 3.037 73 T HA 0.416 4.800 4.350 0.056 0.000 0.251 73 T C 0.732 175.323 174.700 -0.180 0.000 1.079 73 T CA 0.498 62.520 62.100 -0.130 0.000 1.067 73 T CB 0.517 69.326 68.868 -0.098 0.000 0.948 73 T HN 0.953 nan 8.240 nan 0.000 0.496 74 G N 0.306 108.965 108.800 -0.234 0.000 2.576 74 G HA2 0.570 4.563 3.960 0.056 0.000 0.290 74 G HA3 0.570 4.563 3.960 0.056 0.000 0.290 74 G C -2.465 172.259 174.900 -0.293 0.000 1.442 74 G CA -0.942 44.003 45.100 -0.258 0.000 0.792 74 G HN 0.459 nan 8.290 nan 0.000 0.491 75 L N 0.444 121.484 121.223 -0.306 0.000 2.438 75 L HA 0.810 5.184 4.340 0.056 0.000 0.270 75 L C -0.898 175.812 176.870 -0.267 0.000 0.972 75 L CA -0.416 54.261 54.840 -0.273 0.000 0.831 75 L CB 2.332 44.217 42.059 -0.290 0.000 1.273 75 L HN 0.586 nan 8.230 nan 0.000 0.405 76 T N 5.590 120.004 114.554 -0.232 0.000 2.841 76 T HA 0.460 4.844 4.350 0.056 0.000 0.285 76 T C -0.419 174.150 174.700 -0.217 0.000 0.991 76 T CA -0.409 61.550 62.100 -0.235 0.000 0.966 76 T CB 1.422 70.179 68.868 -0.184 0.000 0.962 76 T HN 0.392 nan 8.240 nan 0.000 0.438 77 L N 3.371 124.425 121.223 -0.282 0.000 2.315 77 L HA 0.414 4.787 4.340 0.056 0.000 0.283 77 L C -0.164 176.631 176.870 -0.125 0.000 1.089 77 L CA -0.805 53.927 54.840 -0.180 0.000 0.833 77 L CB 0.646 42.538 42.059 -0.278 0.000 1.170 77 L HN 0.361 nan 8.230 nan 0.000 0.442 78 V N 3.317 123.209 119.914 -0.037 0.000 2.364 78 V HA 0.216 4.369 4.120 0.056 0.000 0.272 78 V C -0.072 176.044 176.094 0.038 0.000 1.036 78 V CA -0.335 61.943 62.300 -0.037 0.000 0.880 78 V CB 1.350 33.137 31.823 -0.060 0.000 0.991 78 V HN 0.880 nan 8.190 nan 0.000 0.460 79 C N 4.784 124.090 119.300 0.010 0.000 2.620 79 C HA 0.381 4.874 4.460 0.056 0.000 0.356 79 C C 1.572 176.548 174.990 -0.023 0.000 1.082 79 C CA -0.001 59.052 59.018 0.058 0.000 1.293 79 C CB 1.001 28.831 27.740 0.149 0.000 1.836 79 C HN 1.017 nan 8.230 nan 0.000 0.453 80 S N 2.562 118.256 115.700 -0.010 0.000 2.474 80 S HA -0.109 4.394 4.470 0.056 0.000 0.235 80 S C 1.299 175.859 174.600 -0.068 0.000 0.997 80 S CA 1.378 59.552 58.200 -0.043 0.000 0.949 80 S CB -0.230 62.955 63.200 -0.025 0.000 0.766 80 S HN 1.188 nan 8.310 nan 0.000 0.517 81 S N 0.703 116.374 115.700 -0.047 0.000 2.556 81 S HA 0.614 5.118 4.470 0.056 0.000 0.216 81 S C 0.634 174.992 174.600 -0.402 0.000 0.970 81 S CA -0.131 58.014 58.200 -0.092 0.000 0.912 81 S CB -0.180 63.071 63.200 0.086 0.000 0.790 81 S HN 0.693 nan 8.310 nan 0.000 0.504 82 A N 3.404 125.913 122.820 -0.517 0.000 2.450 82 A HA 0.541 4.894 4.320 0.056 0.000 0.255 82 A C -0.557 176.574 177.584 -0.754 0.000 1.096 82 A CA -1.282 50.132 52.037 -1.038 0.000 0.778 82 A CB 0.125 18.769 19.000 -0.594 0.000 1.031 82 A HN 0.316 nan 8.150 nan 0.000 0.494 83 P HA 0.044 nan 4.420 nan 0.000 0.217 83 P C 0.772 177.913 177.300 -0.264 0.000 1.151 83 P CA 1.624 64.465 63.100 -0.431 0.000 0.828 83 P CB 0.159 31.657 31.700 -0.337 0.000 0.788 84 G N -0.439 108.216 108.800 -0.241 0.000 2.658 84 G HA2 0.583 4.576 3.960 0.056 0.000 0.292 84 G HA3 0.583 4.576 3.960 0.056 0.000 0.292 84 G C -3.103 171.706 174.900 -0.153 0.000 1.320 84 G CA -1.405 43.611 45.100 -0.141 0.000 0.933 84 G HN -0.142 nan 8.290 nan 0.000 0.476 85 P HA 0.423 nan 4.420 nan 0.000 0.275 85 P C -0.767 176.438 177.300 -0.159 0.000 1.227 85 P CA -0.260 62.760 63.100 -0.134 0.000 0.781 85 P CB 0.904 32.545 31.700 -0.097 0.000 0.906 86 L N 2.767 123.819 121.223 -0.286 0.000 2.417 86 L HA 0.459 4.832 4.340 0.056 0.000 0.259 86 L C -0.042 176.484 176.870 -0.573 0.000 1.023 86 L CA -0.146 54.323 54.840 -0.619 0.000 0.901 86 L CB 0.802 42.367 42.059 -0.822 0.000 1.227 86 L HN 0.318 nan 8.230 nan 0.000 0.454 87 E N 3.615 123.668 120.200 -0.245 0.000 2.321 87 E HA 0.599 4.982 4.350 0.056 0.000 0.278 87 E C -1.355 175.232 176.600 -0.022 0.000 0.902 87 E CA -0.655 55.666 56.400 -0.131 0.000 0.758 87 E CB 3.105 32.736 29.700 -0.115 0.000 1.213 87 E HN 0.353 nan 8.360 nan 0.000 0.426 88 L N 2.000 123.110 121.223 -0.189 0.000 2.313 88 L HA 0.410 4.784 4.340 0.056 0.000 0.283 88 L C -0.502 176.186 176.870 -0.303 0.000 1.013 88 L CA -0.995 53.589 54.840 -0.427 0.000 0.816 88 L CB 1.293 42.870 42.059 -0.804 0.000 1.236 88 L HN 0.504 nan 8.230 nan 0.000 0.419 89 D N 3.498 123.822 120.400 -0.127 0.000 2.365 89 D HA 0.184 4.857 4.640 0.056 0.000 0.237 89 D C 0.631 176.948 176.300 0.028 0.000 1.190 89 D CA -0.018 53.968 54.000 -0.024 0.000 0.867 89 D CB 1.046 41.884 40.800 0.064 0.000 1.050 89 D HN 0.418 nan 8.370 nan 0.000 0.491 90 L N 2.896 124.041 121.223 -0.130 0.000 2.599 90 L HA 0.027 4.401 4.340 0.056 0.000 0.230 90 L C 1.962 178.795 176.870 -0.062 0.000 1.141 90 L CA 0.611 55.350 54.840 -0.167 0.000 0.877 90 L CB -0.226 41.535 42.059 -0.498 0.000 1.009 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -4.188 110.350 114.554 -0.028 0.000 3.086 91 T HA 0.191 4.574 4.350 0.056 0.000 0.250 91 T C 1.103 175.807 174.700 0.007 0.000 1.074 91 T CA 0.285 62.379 62.100 -0.011 0.000 0.988 91 T CB 0.335 69.191 68.868 -0.020 0.000 0.988 91 T HN 0.242 nan 8.240 nan 0.000 0.530 92 G N 0.722 109.539 108.800 0.027 0.000 3.365 92 G HA2 0.353 4.346 3.960 0.056 0.000 0.185 92 G HA3 0.353 4.346 3.960 0.056 0.000 0.185 92 G C -0.947 173.923 174.900 -0.051 0.000 1.565 92 G CA -0.350 44.750 45.100 -0.001 0.000 0.984 92 G HN 0.331 nan 8.290 nan 0.000 0.604 93 D N 0.683 120.998 120.400 -0.142 0.000 2.428 93 D HA 0.280 4.953 4.640 0.056 0.000 0.221 93 D C 1.654 177.655 176.300 -0.497 0.000 1.123 93 D CA -0.247 53.616 54.000 -0.228 0.000 0.869 93 D CB 0.828 41.499 40.800 -0.215 0.000 1.032 93 D HN 0.134 nan 8.370 nan 0.000 0.506 94 L N 2.534 123.585 121.223 -0.286 0.000 2.217 94 L HA -0.046 4.328 4.340 0.056 0.000 0.211 94 L C 1.923 178.658 176.870 -0.226 0.000 1.107 94 L CA 0.634 55.340 54.840 -0.223 0.000 0.783 94 L CB -0.069 42.060 42.059 0.118 0.000 0.919 94 L HN 0.367 nan 8.230 nan 0.000 0.442 95 E N 0.206 120.302 120.200 -0.173 0.000 2.347 95 E HA -0.124 4.259 4.350 0.056 0.000 0.196 95 E C 2.285 178.798 176.600 -0.144 0.000 1.008 95 E CA 1.296 57.639 56.400 -0.094 0.000 0.852 95 E CB 0.033 29.702 29.700 -0.053 0.000 0.783 95 E HN 0.533 nan 8.360 nan 0.000 0.505 96 S N 0.177 115.684 115.700 -0.321 0.000 2.461 96 S HA -0.069 4.435 4.470 0.056 0.000 0.228 96 S C 1.733 176.276 174.600 -0.095 0.000 1.005 96 S CA 0.180 58.248 58.200 -0.219 0.000 0.942 96 S CB -0.434 62.626 63.200 -0.233 0.000 0.776 96 S HN 0.047 nan 8.310 nan 0.000 0.514 97 F N 2.432 122.420 119.950 0.063 0.000 2.269 97 F HA 0.185 4.721 4.527 0.016 0.000 0.301 97 F C 2.218 178.071 175.800 0.088 0.000 1.082 97 F CA 0.325 58.370 58.000 0.076 0.000 1.360 97 F CB -0.656 38.440 39.000 0.160 0.000 1.041 97 F HN 0.253 nan 8.300 nan 0.000 0.512 98 K N 0.257 120.796 120.400 0.231 0.000 2.296 98 K HA -0.049 4.305 4.320 0.056 0.000 0.200 98 K C 1.648 178.304 176.600 0.092 0.000 1.048 98 K CA 0.678 57.057 56.287 0.154 0.000 0.966 98 K CB -0.112 32.450 32.500 0.103 0.000 0.754 98 K HN 0.183 nan 8.250 nan 0.000 0.466 99 K N 0.303 120.750 120.400 0.078 0.000 2.418 99 K HA 0.037 4.390 4.320 0.056 0.000 0.195 99 K C 0.633 177.263 176.600 0.051 0.000 1.035 99 K CA 0.517 56.832 56.287 0.047 0.000 1.003 99 K CB 0.353 32.869 32.500 0.028 0.000 0.793 99 K HN 0.105 nan 8.250 nan 0.000 0.494 100 Q N -0.582 119.260 119.800 0.071 0.000 2.712 100 Q HA 0.402 4.775 4.340 0.056 0.000 0.267 100 Q C -0.825 175.185 176.000 0.017 0.000 1.062 100 Q CA -0.554 55.274 55.803 0.041 0.000 0.888 100 Q CB 2.126 30.885 28.738 0.036 0.000 1.374 100 Q HN -0.123 nan 8.270 nan 0.000 0.498 101 S N -0.289 115.401 115.700 -0.017 0.000 2.543 101 S HA 0.552 5.056 4.470 0.056 0.000 0.273 101 S C -1.692 172.932 174.600 0.041 0.000 1.152 101 S CA -0.536 57.668 58.200 0.007 0.000 0.910 101 S CB 0.450 63.691 63.200 0.068 0.000 1.105 101 S HN 0.321 nan 8.310 nan 0.000 0.465 102 F N 2.814 122.880 119.950 0.193 0.000 2.427 102 F HA 0.423 5.020 4.527 0.116 0.000 0.352 102 F C 0.521 176.403 175.800 0.137 0.000 1.100 102 F CA -0.787 57.312 58.000 0.164 0.000 1.191 102 F CB 1.089 40.204 39.000 0.190 0.000 1.128 102 F HN 0.236 nan 8.300 nan 0.000 0.533 103 V N 5.644 125.757 119.914 0.333 0.000 2.432 103 V HA 0.295 4.448 4.120 0.056 0.000 0.275 103 V C 0.046 176.222 176.094 0.136 0.000 1.043 103 V CA -0.609 61.803 62.300 0.188 0.000 0.925 103 V CB 1.202 33.116 31.823 0.151 0.000 0.985 103 V HN 0.498 nan 8.190 nan 0.000 0.466 104 L N 5.085 126.261 121.223 -0.078 0.000 2.333 104 L HA 0.504 4.877 4.340 0.056 0.000 0.280 104 L C 0.313 176.769 176.870 -0.690 0.000 1.004 104 L CA -0.597 54.008 54.840 -0.391 0.000 0.820 104 L CB 1.748 43.662 42.059 -0.243 0.000 1.247 104 L HN 0.578 nan 8.230 nan 0.000 0.416 105 K N 3.919 123.445 120.400 -1.457 0.000 2.401 105 K HA 0.060 4.414 4.320 0.056 0.000 0.278 105 K C 0.022 176.317 176.600 -0.508 0.000 1.018 105 K CA -0.334 55.331 56.287 -1.038 0.000 0.981 105 K CB 0.677 32.230 32.500 -1.578 0.000 0.933 105 K HN 0.676 nan 8.250 nan 0.000 0.477 106 E N 2.454 122.481 120.200 -0.289 0.000 2.452 106 E HA 0.029 4.412 4.350 0.056 0.000 0.261 106 E C 0.427 176.971 176.600 -0.094 0.000 0.987 106 E CA 0.319 56.633 56.400 -0.144 0.000 0.926 106 E CB 0.115 29.761 29.700 -0.090 0.000 0.934 106 E HN 0.803 nan 8.360 nan 0.000 0.452 107 G N 1.885 110.662 108.800 -0.040 0.000 2.246 107 G HA2 -0.254 3.739 3.960 0.056 0.000 0.273 107 G HA3 -0.254 3.739 3.960 0.056 0.000 0.273 107 G C 0.071 174.992 174.900 0.035 0.000 1.055 107 G CA 0.195 45.297 45.100 0.003 0.000 0.851 107 G HN 1.082 nan 8.290 nan 0.000 0.500 108 V N -3.201 116.750 119.914 0.062 0.000 2.483 108 V HA 0.813 4.966 4.120 0.056 0.000 0.295 108 V C 0.242 176.455 176.094 0.198 0.000 1.035 108 V CA -1.577 60.805 62.300 0.137 0.000 0.896 108 V CB 1.948 33.898 31.823 0.212 0.000 0.986 108 V HN 0.291 nan 8.190 nan 0.000 0.447 109 E N 3.301 123.594 120.200 0.154 0.000 2.313 109 E HA 0.547 4.930 4.350 0.056 0.000 0.276 109 E C -1.136 175.585 176.600 0.202 0.000 1.031 109 E CA -0.157 56.314 56.400 0.118 0.000 0.857 109 E CB 1.148 30.867 29.700 0.033 0.000 1.040 109 E HN 0.865 nan 8.360 nan 0.000 0.408 110 Y N -0.094 120.217 120.300 0.019 0.000 2.615 110 Y HA 0.675 5.265 4.550 0.066 0.000 0.341 110 Y C -0.843 175.038 175.900 -0.032 0.000 1.089 110 Y CA -1.382 56.721 58.100 0.005 0.000 1.049 110 Y CB 1.147 39.626 38.460 0.032 0.000 1.296 110 Y HN 0.288 nan 8.280 nan 0.000 0.470 111 R N 1.210 121.721 120.500 0.019 0.000 2.912 111 R HA 0.762 5.135 4.340 0.056 0.000 0.262 111 R C -1.642 174.668 176.300 0.016 0.000 1.057 111 R CA -1.095 54.935 56.100 -0.116 0.000 0.981 111 R CB 2.503 32.693 30.300 -0.185 0.000 1.201 111 R HN 0.720 nan 8.270 nan 0.000 0.484 112 I N 1.188 121.689 120.570 -0.114 0.000 2.362 112 I HA 0.279 4.482 4.170 0.056 0.000 0.289 112 I C -0.352 175.611 176.117 -0.256 0.000 0.994 112 I CA -0.377 60.862 61.300 -0.101 0.000 1.158 112 I CB 1.628 39.627 38.000 -0.002 0.000 1.315 112 I HN 0.297 nan 8.210 nan 0.000 0.451 113 K N 7.138 127.418 120.400 -0.200 0.000 2.213 113 K HA 0.538 4.891 4.320 0.056 0.000 0.270 113 K C -1.109 175.405 176.600 -0.144 0.000 1.002 113 K CA -0.567 55.604 56.287 -0.193 0.000 0.868 113 K CB 0.928 33.335 32.500 -0.154 0.000 1.093 113 K HN 0.427 nan 8.250 nan 0.000 0.454 114 I N 3.321 123.855 120.570 -0.060 0.000 2.354 114 I HA 0.193 4.396 4.170 0.056 0.000 0.292 114 I C -0.234 175.906 176.117 0.039 0.000 0.989 114 I CA -0.510 60.762 61.300 -0.047 0.000 1.188 114 I CB 1.331 39.293 38.000 -0.065 0.000 1.342 114 I HN 0.564 nan 8.210 nan 0.000 0.457 115 S N 7.262 122.932 115.700 -0.051 0.000 2.525 115 S HA 0.845 5.348 4.470 0.056 0.000 0.290 115 S C -0.538 174.059 174.600 -0.005 0.000 1.152 115 S CA -0.509 57.659 58.200 -0.053 0.000 1.072 115 S CB 1.347 64.474 63.200 -0.121 0.000 1.027 115 S HN 0.466 nan 8.310 nan 0.000 0.500 116 F N -0.674 119.155 119.950 -0.202 0.000 2.703 116 F HA 0.701 5.261 4.527 0.055 0.000 0.308 116 F C -1.081 174.688 175.800 -0.053 0.000 1.126 116 F CA -1.296 56.586 58.000 -0.196 0.000 0.959 116 F CB 1.155 39.935 39.000 -0.366 0.000 1.297 116 F HN 0.375 nan 8.300 nan 0.000 0.441 117 R N 1.356 121.865 120.500 0.015 0.000 2.803 117 R HA 0.861 5.234 4.340 0.056 0.000 0.276 117 R C -1.748 174.650 176.300 0.163 0.000 0.978 117 R CA -1.424 54.663 56.100 -0.023 0.000 0.939 117 R CB 2.787 33.068 30.300 -0.031 0.000 1.179 117 R HN 0.583 nan 8.270 nan 0.000 0.472 118 V N 2.154 122.188 119.914 0.199 0.000 2.495 118 V HA 0.233 4.386 4.120 0.056 0.000 0.298 118 V C -0.042 176.132 176.094 0.132 0.000 1.031 118 V CA -0.611 61.823 62.300 0.223 0.000 0.871 118 V CB 1.747 33.778 31.823 0.346 0.000 0.988 118 V HN 0.780 nan 8.190 nan 0.000 0.432 119 N N 2.443 121.205 118.700 0.104 0.000 2.460 119 N HA 0.208 4.981 4.740 0.056 0.000 0.193 119 N C 1.321 176.871 175.510 0.067 0.000 1.080 119 N CA 0.350 53.441 53.050 0.068 0.000 0.869 119 N CB 0.883 39.404 38.487 0.056 0.000 1.201 119 N HN 0.541 nan 8.380 nan 0.000 0.457 120 R N -0.022 120.526 120.500 0.079 0.000 2.551 120 R HA 0.170 4.544 4.340 0.056 0.000 0.202 120 R C -0.455 175.889 176.300 0.074 0.000 0.861 120 R CA 0.264 56.405 56.100 0.068 0.000 1.018 120 R CB 1.129 31.466 30.300 0.061 0.000 1.435 120 R HN 0.245 nan 8.270 nan 0.000 0.659 121 E N 0.574 120.828 120.200 0.090 0.000 2.366 121 E HA 0.230 4.614 4.350 0.056 0.000 0.278 121 E C -0.976 175.688 176.600 0.106 0.000 0.923 121 E CA -0.956 55.496 56.400 0.087 0.000 0.761 121 E CB 1.574 31.318 29.700 0.074 0.000 1.231 121 E HN -0.052 nan 8.360 nan 0.000 0.443 122 I N 2.127 122.755 120.570 0.097 0.000 2.919 122 I HA -0.010 4.193 4.170 0.056 0.000 0.303 122 I C -1.142 175.037 176.117 0.104 0.000 1.221 122 I CA 0.593 61.953 61.300 0.100 0.000 1.444 122 I CB 0.455 38.495 38.000 0.068 0.000 1.331 122 I HN 0.435 nan 8.210 nan 0.000 0.572 123 V N 7.879 127.867 119.914 0.124 0.000 2.531 123 V HA 0.491 4.645 4.120 0.056 0.000 0.301 123 V C -0.148 176.008 176.094 0.104 0.000 1.034 123 V CA -0.351 62.022 62.300 0.121 0.000 0.865 123 V CB 1.571 33.475 31.823 0.135 0.000 0.995 123 V HN 0.923 nan 8.190 nan 0.000 0.424 124 S N 2.558 118.299 115.700 0.069 0.000 2.608 124 S HA 0.722 5.226 4.470 0.056 0.000 0.291 124 S C 0.777 175.390 174.600 0.021 0.000 1.146 124 S CA 0.068 58.290 58.200 0.037 0.000 1.043 124 S CB 1.578 64.790 63.200 0.021 0.000 1.037 124 S HN 2.303 nan 8.310 nan 0.000 0.520 125 G N 2.381 111.182 108.800 0.001 0.000 2.338 125 G HA2 -0.208 3.785 3.960 0.056 0.000 0.296 125 G HA3 -0.208 3.785 3.960 0.056 0.000 0.296 125 G C 0.056 174.914 174.900 -0.070 0.000 1.040 125 G CA 0.126 45.211 45.100 -0.025 0.000 1.004 125 G HN 0.729 nan 8.290 nan 0.000 0.509 126 M N -0.611 118.933 119.600 -0.093 0.000 2.245 126 M HA 0.358 4.871 4.480 0.056 0.000 0.344 126 M C 0.518 176.600 176.300 -0.364 0.000 1.170 126 M CA 0.700 55.824 55.300 -0.294 0.000 1.135 126 M CB 1.172 33.543 32.600 -0.383 0.000 1.574 126 M HN 0.325 nan 8.290 nan 0.000 0.452 127 K N 2.330 122.422 120.400 -0.514 0.000 2.535 127 K HA 0.320 4.674 4.320 0.056 0.000 0.251 127 K C -2.129 174.289 176.600 -0.303 0.000 0.942 127 K CA -0.626 55.468 56.287 -0.321 0.000 0.798 127 K CB 2.108 34.502 32.500 -0.178 0.000 1.267 127 K HN 0.564 nan 8.250 nan 0.000 0.434 128 Y N 5.408 125.603 120.300 -0.175 0.000 2.331 128 Y HA 0.508 5.087 4.550 0.047 0.000 0.338 128 Y C -1.105 174.829 175.900 0.057 0.000 0.976 128 Y CA -0.695 57.468 58.100 0.105 0.000 1.137 128 Y CB 0.682 39.376 38.460 0.391 0.000 1.172 128 Y HN 0.442 nan 8.280 nan 0.000 0.478 129 I N 6.410 126.506 120.570 -0.790 0.000 2.433 129 I HA 0.376 4.579 4.170 0.056 0.000 0.292 129 I C -0.865 174.699 176.117 -0.922 0.000 1.001 129 I CA -0.726 60.131 61.300 -0.739 0.000 1.119 129 I CB 1.879 39.653 38.000 -0.375 0.000 1.289 129 I HN 0.513 nan 8.210 nan 0.000 0.438 130 Q N 4.991 124.299 119.800 -0.819 0.000 2.337 130 Q HA 0.443 4.816 4.340 0.056 0.000 0.270 130 Q C -1.341 174.329 176.000 -0.549 0.000 1.043 130 Q CA -0.844 54.644 55.803 -0.524 0.000 0.794 130 Q CB 2.618 31.241 28.738 -0.192 0.000 1.281 130 Q HN 0.525 nan 8.270 nan 0.000 0.446 131 H N 1.629 120.631 119.070 -0.114 0.000 2.504 131 H HA 0.328 4.913 4.556 0.048 0.000 0.322 131 H C -0.610 174.587 175.328 -0.218 0.000 1.055 131 H CA -0.259 55.742 56.048 -0.080 0.000 1.231 131 H CB 1.440 31.332 29.762 0.217 0.000 1.417 131 H HN 0.463 nan 8.280 nan 0.000 0.472 132 T N 4.341 118.668 114.554 -0.379 0.000 2.794 132 T HA 0.411 4.794 4.350 0.056 0.000 0.280 132 T C -0.445 173.911 174.700 -0.574 0.000 0.987 132 T CA -0.526 61.395 62.100 -0.299 0.000 0.993 132 T CB 0.608 69.352 68.868 -0.207 0.000 0.939 132 T HN 0.332 nan 8.240 nan 0.000 0.449 133 Y N 1.002 121.240 120.300 -0.103 0.000 2.536 133 Y HA 0.736 5.317 4.550 0.051 0.000 0.347 133 Y C 0.333 176.218 175.900 -0.025 0.000 1.000 133 Y CA -1.332 56.730 58.100 -0.063 0.000 1.051 133 Y CB 1.548 39.987 38.460 -0.035 0.000 1.259 133 Y HN 0.257 nan 8.280 nan 0.000 0.468 134 R N 2.602 123.159 120.500 0.095 0.000 2.500 134 R HA 0.264 4.637 4.340 0.056 0.000 0.299 134 R C -0.884 175.390 176.300 -0.043 0.000 1.038 134 R CA -1.119 54.929 56.100 -0.088 0.000 0.903 134 R CB 0.712 30.962 30.300 -0.083 0.000 1.177 134 R HN 0.799 nan 8.270 nan 0.000 0.455 135 K N 2.454 122.806 120.400 -0.079 0.000 3.071 135 K HA -0.272 4.082 4.320 0.056 0.000 0.262 135 K C 0.640 177.240 176.600 0.001 0.000 0.977 135 K CA 1.068 57.324 56.287 -0.051 0.000 0.721 135 K CB -1.614 30.848 32.500 -0.064 0.000 1.293 135 K HN 1.112 nan 8.250 nan 0.000 0.475 136 G N -1.428 107.397 108.800 0.042 0.000 2.267 136 G HA2 -0.344 3.649 3.960 0.056 0.000 0.257 136 G HA3 -0.344 3.649 3.960 0.056 0.000 0.257 136 G C 0.293 175.311 174.900 0.196 0.000 0.998 136 G CA 0.123 45.275 45.100 0.088 0.000 0.620 136 G HN 0.280 nan 8.290 nan 0.000 0.529 137 V N 1.169 121.177 119.914 0.157 0.000 2.614 137 V HA 0.411 4.565 4.120 0.056 0.000 0.291 137 V C 0.544 176.745 176.094 0.179 0.000 1.049 137 V CA -0.566 61.823 62.300 0.148 0.000 1.038 137 V CB 1.195 33.063 31.823 0.074 0.000 0.980 137 V HN 0.335 nan 8.190 nan 0.000 0.481 138 Y N 6.113 126.427 120.300 0.022 0.000 2.480 138 Y HA 0.282 4.868 4.550 0.060 0.000 0.341 138 Y C 1.052 176.856 175.900 -0.161 0.000 1.031 138 Y CA -0.031 57.924 58.100 -0.242 0.000 1.295 138 Y CB 0.631 38.972 38.460 -0.198 0.000 1.162 138 Y HN 0.666 nan 8.280 nan 0.000 0.523 139 I N 0.622 120.854 120.570 -0.563 0.000 4.139 139 I HA 0.485 4.688 4.170 0.056 0.000 0.320 139 I C -0.538 175.414 176.117 -0.274 0.000 1.290 139 I CA 0.037 61.187 61.300 -0.250 0.000 1.253 139 I CB 0.800 38.752 38.000 -0.079 0.000 1.122 139 I HN 0.492 nan 8.210 nan 0.000 0.421 140 D N -0.469 119.594 120.400 -0.562 0.000 2.663 140 D HA 0.389 5.063 4.640 0.056 0.000 0.233 140 D C -1.938 174.184 176.300 -0.296 0.000 1.240 140 D CA -0.389 53.426 54.000 -0.309 0.000 0.774 140 D CB 2.007 42.690 40.800 -0.195 0.000 1.443 140 D HN 0.119 nan 8.370 nan 0.000 0.441 141 Y N 1.226 121.444 120.300 -0.137 0.000 2.421 141 Y HA 0.648 5.231 4.550 0.055 0.000 0.339 141 Y C -1.549 174.262 175.900 -0.148 0.000 0.996 141 Y CA -0.242 57.806 58.100 -0.087 0.000 1.046 141 Y CB 2.398 40.910 38.460 0.087 0.000 1.226 141 Y HN 0.312 nan 8.280 nan 0.000 0.445 142 T N 6.294 120.358 114.554 -0.817 0.000 2.916 142 T HA 0.434 4.817 4.350 0.056 0.000 0.298 142 T C -1.800 172.216 174.700 -1.140 0.000 1.031 142 T CA -0.657 60.985 62.100 -0.762 0.000 0.993 142 T CB 1.122 69.731 68.868 -0.432 0.000 1.045 142 T HN 0.731 nan 8.240 nan 0.000 0.454 143 D N 1.118 120.936 120.400 -0.970 0.000 2.552 143 D HA 0.511 5.184 4.640 0.056 0.000 0.239 143 D C -1.658 174.198 176.300 -0.740 0.000 1.139 143 D CA -0.668 52.873 54.000 -0.765 0.000 0.914 143 D CB 0.913 41.440 40.800 -0.455 0.000 1.461 143 D HN 0.456 nan 8.370 nan 0.000 0.462 144 Y N -0.467 119.877 120.300 0.074 0.000 2.396 144 Y HA 0.362 4.942 4.550 0.050 0.000 0.332 144 Y C 0.018 175.946 175.900 0.048 0.000 1.034 144 Y CA -1.121 57.098 58.100 0.198 0.000 1.057 144 Y CB 2.044 40.839 38.460 0.560 0.000 1.220 144 Y HN 0.138 nan 8.280 nan 0.000 0.440 145 M N 3.382 123.078 119.600 0.160 0.000 2.162 145 M HA 0.170 4.684 4.480 0.056 0.000 0.356 145 M C 0.526 176.826 176.300 0.001 0.000 1.303 145 M CA 0.098 55.418 55.300 0.033 0.000 1.116 145 M CB 1.312 33.939 32.600 0.044 0.000 1.632 145 M HN 0.772 nan 8.290 nan 0.000 0.469 146 V N 2.608 122.410 119.914 -0.186 0.000 2.672 146 V HA 0.361 4.514 4.120 0.056 0.000 0.242 146 V C 1.188 177.372 176.094 0.151 0.000 1.059 146 V CA 1.158 63.319 62.300 -0.231 0.000 1.081 146 V CB -0.376 31.106 31.823 -0.568 0.000 0.752 146 V HN 1.091 nan 8.190 nan 0.000 0.472 147 G N -0.066 108.794 108.800 0.099 0.000 2.396 147 G HA2 -0.105 3.888 3.960 0.056 0.000 0.254 147 G HA3 -0.105 3.888 3.960 0.056 0.000 0.254 147 G C -0.465 174.461 174.900 0.043 0.000 1.248 147 G CA -0.218 44.916 45.100 0.056 0.000 1.033 147 G HN 0.296 nan 8.290 nan 0.000 0.502 148 S N 0.021 115.623 115.700 -0.163 0.000 2.457 148 S HA 0.724 5.227 4.470 0.056 0.000 0.289 148 S C -1.196 173.148 174.600 -0.426 0.000 1.163 148 S CA -0.139 57.969 58.200 -0.154 0.000 1.078 148 S CB 0.937 64.074 63.200 -0.105 0.000 0.987 148 S HN 0.535 nan 8.310 nan 0.000 0.482 149 Y N 0.655 120.931 120.300 -0.041 0.000 2.373 149 Y HA 0.575 5.160 4.550 0.058 0.000 0.336 149 Y C 0.663 176.583 175.900 0.034 0.000 0.979 149 Y CA -0.745 57.300 58.100 -0.092 0.000 1.080 149 Y CB 1.838 40.196 38.460 -0.169 0.000 1.190 149 Y HN 0.765 nan 8.280 nan 0.000 0.446 150 G N 2.828 111.757 108.800 0.215 0.000 2.462 150 G HA2 0.583 4.576 3.960 0.056 0.000 0.319 150 G HA3 0.583 4.576 3.960 0.056 0.000 0.319 150 G C -2.927 172.148 174.900 0.292 0.000 1.171 150 G CA -2.068 43.157 45.100 0.208 0.000 0.920 150 G HN 0.290 nan 8.290 nan 0.000 0.499 151 P HA 0.226 nan 4.420 nan 0.000 0.271 151 P C -0.468 176.901 177.300 0.114 0.000 1.220 151 P CA 0.030 63.220 63.100 0.151 0.000 0.768 151 P CB 1.191 32.950 31.700 0.099 0.000 0.848 152 R N 1.911 122.444 120.500 0.056 0.000 2.663 152 R HA 0.510 4.884 4.340 0.056 0.000 0.267 152 R C 0.886 177.129 176.300 -0.095 0.000 1.038 152 R CA -0.543 55.541 56.100 -0.028 0.000 0.886 152 R CB 1.239 31.490 30.300 -0.082 0.000 1.249 152 R HN 0.323 nan 8.270 nan 0.000 0.463 153 A N 2.118 124.884 122.820 -0.092 0.000 1.883 153 A HA -0.123 4.230 4.320 0.056 0.000 0.217 153 A C 0.700 178.188 177.584 -0.159 0.000 1.186 153 A CA 1.344 53.320 52.037 -0.101 0.000 0.624 153 A CB -0.393 18.563 19.000 -0.074 0.000 0.822 153 A HN 0.713 nan 8.150 nan 0.000 0.444 154 E N 0.309 120.380 120.200 -0.216 0.000 2.343 154 E HA 0.282 4.666 4.350 0.056 0.000 0.269 154 E C -0.065 176.280 176.600 -0.425 0.000 1.047 154 E CA -0.295 55.948 56.400 -0.262 0.000 0.874 154 E CB 0.509 30.066 29.700 -0.239 0.000 1.033 154 E HN 0.636 nan 8.360 nan 0.000 0.409 155 E N 2.219 122.200 120.200 -0.366 0.000 2.345 155 E HA 0.112 4.495 4.350 0.056 0.000 0.259 155 E C -1.143 175.115 176.600 -0.570 0.000 1.117 155 E CA -0.450 55.680 56.400 -0.450 0.000 0.913 155 E CB 0.580 30.113 29.700 -0.279 0.000 1.057 155 E HN 0.326 nan 8.360 nan 0.000 0.432 156 Y N 0.096 120.047 120.300 -0.583 0.000 2.453 156 Y HA 0.377 4.959 4.550 0.054 0.000 0.326 156 Y C -0.051 175.506 175.900 -0.571 0.000 1.186 156 Y CA -0.721 56.966 58.100 -0.688 0.000 1.200 156 Y CB 1.770 39.472 38.460 -1.264 0.000 1.247 156 Y HN 0.550 nan 8.280 nan 0.000 0.482 157 E N 1.510 121.684 120.200 -0.043 0.000 2.256 157 E HA 0.388 4.771 4.350 0.056 0.000 0.268 157 E C -1.923 174.840 176.600 0.273 0.000 0.877 157 E CA -0.771 55.672 56.400 0.072 0.000 0.757 157 E CB 2.276 31.982 29.700 0.009 0.000 1.183 157 E HN 0.408 nan 8.360 nan 0.000 0.418 158 F N 3.591 123.632 119.950 0.152 0.000 2.529 158 F HA 0.559 5.117 4.527 0.052 0.000 0.320 158 F C -2.084 173.723 175.800 0.011 0.000 1.118 158 F CA -0.845 57.240 58.000 0.142 0.000 0.915 158 F CB 0.719 39.855 39.000 0.228 0.000 1.161 158 F HN 0.292 nan 8.300 nan 0.000 0.445 159 L N 4.499 125.219 121.223 -0.838 0.000 2.346 159 L HA 0.548 4.921 4.340 0.056 0.000 0.274 159 L C 0.246 176.352 176.870 -1.273 0.000 1.007 159 L CA -0.597 53.713 54.840 -0.882 0.000 0.818 159 L CB 2.275 44.090 42.059 -0.407 0.000 1.284 159 L HN 0.807 nan 8.230 nan 0.000 0.424 160 T N 0.190 114.109 114.554 -1.058 0.000 2.868 160 T HA 0.519 4.902 4.350 0.056 0.000 0.292 160 T C -2.425 171.984 174.700 -0.486 0.000 1.028 160 T CA -1.556 59.990 62.100 -0.923 0.000 1.059 160 T CB 0.875 69.058 68.868 -1.140 0.000 0.991 160 T HN 0.243 nan 8.240 nan 0.000 0.531 161 P HA 0.199 nan 4.420 nan 0.000 0.271 161 P C -0.420 176.777 177.300 -0.170 0.000 1.233 161 P CA -0.647 62.378 63.100 -0.126 0.000 0.789 161 P CB 0.196 31.905 31.700 0.016 0.000 0.951 162 V N 0.892 120.722 119.914 -0.140 0.000 2.655 162 V HA 0.108 4.261 4.120 0.056 0.000 0.300 162 V C 0.589 176.564 176.094 -0.197 0.000 1.044 162 V CA 0.418 62.612 62.300 -0.177 0.000 1.095 162 V CB -0.407 31.348 31.823 -0.114 0.000 0.952 162 V HN 0.449 nan 8.190 nan 0.000 0.485 163 E N 2.866 122.852 120.200 -0.357 0.000 2.336 163 E HA 0.526 4.909 4.350 0.056 0.000 0.267 163 E C -0.823 175.593 176.600 -0.307 0.000 0.906 163 E CA -0.786 55.400 56.400 -0.357 0.000 0.781 163 E CB 2.697 32.072 29.700 -0.542 0.000 1.261 163 E HN 0.918 nan 8.360 nan 0.000 0.436 164 E N -0.238 119.893 120.200 -0.114 0.000 2.227 164 E HA 0.735 5.118 4.350 0.056 0.000 0.268 164 E C -0.842 175.837 176.600 0.131 0.000 0.907 164 E CA -1.250 55.162 56.400 0.021 0.000 0.786 164 E CB 1.803 31.513 29.700 0.017 0.000 1.191 164 E HN 0.414 nan 8.360 nan 0.000 0.411 165 A N 3.296 126.240 122.820 0.207 0.000 2.388 165 A HA 0.417 4.770 4.320 0.056 0.000 0.257 165 A C -1.939 175.655 177.584 0.017 0.000 1.095 165 A CA -1.248 50.854 52.037 0.110 0.000 0.791 165 A CB -0.129 18.891 19.000 0.034 0.000 1.029 165 A HN 0.597 nan 8.150 nan 0.000 0.489 166 P HA 0.316 nan 4.420 nan 0.000 0.274 166 P C -0.764 176.528 177.300 -0.014 0.000 1.256 166 P CA -0.177 62.908 63.100 -0.024 0.000 0.795 166 P CB 0.894 32.570 31.700 -0.040 0.000 1.038 167 K N -0.739 119.659 120.400 -0.004 0.000 2.400 167 K HA 0.638 4.992 4.320 0.056 0.000 0.246 167 K C -0.483 176.121 176.600 0.007 0.000 0.995 167 K CA -0.527 55.757 56.287 -0.004 0.000 0.840 167 K CB 1.852 34.349 32.500 -0.005 0.000 1.293 167 K HN 0.930 nan 8.250 nan 0.000 0.445 168 G N 1.259 110.061 108.800 0.004 0.000 2.895 168 G HA2 -0.197 3.796 3.960 0.056 0.000 0.686 168 G HA3 -0.197 3.796 3.960 0.056 0.000 0.686 168 G C 0.305 175.213 174.900 0.013 0.000 1.108 168 G CA -0.009 45.096 45.100 0.008 0.000 0.761 168 G HN 0.738 nan 8.290 nan 0.000 0.611 169 M N 2.321 121.927 119.600 0.009 0.000 2.186 169 M HA -0.220 4.293 4.480 0.056 0.000 0.249 169 M C 2.090 178.399 176.300 0.015 0.000 1.081 169 M CA 3.426 58.731 55.300 0.009 0.000 1.072 169 M CB -0.596 32.007 32.600 0.006 0.000 1.318 169 M HN 1.012 nan 8.290 nan 0.000 0.405 170 L N -0.191 121.044 121.223 0.019 0.000 2.017 170 L HA -0.020 4.353 4.340 0.056 0.000 0.208 170 L C 2.462 179.361 176.870 0.048 0.000 1.073 170 L CA 2.241 57.096 54.840 0.025 0.000 0.745 170 L CB -0.953 41.121 42.059 0.024 0.000 0.894 170 L HN 0.495 nan 8.230 nan 0.000 0.432 171 A N -1.370 121.491 122.820 0.068 0.000 2.072 171 A HA 0.041 4.394 4.320 0.056 0.000 0.216 171 A C 1.358 179.055 177.584 0.188 0.000 1.156 171 A CA 0.046 52.162 52.037 0.132 0.000 0.701 171 A CB -0.283 18.765 19.000 0.080 0.000 0.816 171 A HN 0.284 nan 8.150 nan 0.000 0.458 172 R N -0.634 119.926 120.500 0.100 0.000 2.694 172 R HA 0.432 4.805 4.340 0.056 0.000 0.268 172 R C 0.681 177.023 176.300 0.069 0.000 1.061 172 R CA 0.945 57.097 56.100 0.087 0.000 1.133 172 R CB 0.184 30.501 30.300 0.028 0.000 1.020 172 R HN 0.618 nan 8.270 nan 0.000 0.475 173 G N 0.077 108.916 108.800 0.065 0.000 2.384 173 G HA2 -0.169 3.825 3.960 0.056 0.000 0.668 173 G HA3 -0.169 3.825 3.960 0.056 0.000 0.668 173 G C -1.029 173.854 174.900 -0.027 0.000 1.280 173 G CA -0.378 44.711 45.100 -0.019 0.000 0.992 173 G HN 0.582 nan 8.290 nan 0.000 0.512 174 S N -0.695 114.915 115.700 -0.151 0.000 2.537 174 S HA 0.769 5.273 4.470 0.056 0.000 0.275 174 S C -0.680 173.696 174.600 -0.374 0.000 1.272 174 S CA -0.331 57.793 58.200 -0.126 0.000 1.050 174 S CB 0.509 63.664 63.200 -0.076 0.000 0.961 174 S HN 0.785 nan 8.310 nan 0.000 0.496 175 Y N 1.676 121.955 120.300 -0.034 0.000 2.485 175 Y HA 0.503 5.074 4.550 0.035 0.000 0.345 175 Y C 0.429 176.277 175.900 -0.087 0.000 0.998 175 Y CA -0.777 57.289 58.100 -0.057 0.000 1.059 175 Y CB 2.281 40.693 38.460 -0.080 0.000 1.234 175 Y HN 0.593 nan 8.280 nan 0.000 0.461 176 S N 3.204 118.945 115.700 0.067 0.000 2.454 176 S HA 0.671 5.175 4.470 0.056 0.000 0.306 176 S C -0.954 173.634 174.600 -0.020 0.000 1.100 176 S CA -0.504 57.690 58.200 -0.010 0.000 1.087 176 S CB 0.521 63.714 63.200 -0.012 0.000 1.019 176 S HN 0.373 nan 8.310 nan 0.000 0.480 177 I N 3.108 123.518 120.570 -0.267 0.000 2.433 177 I HA 0.386 4.589 4.170 0.056 0.000 0.292 177 I C -0.162 175.815 176.117 -0.233 0.000 1.001 177 I CA -0.346 60.726 61.300 -0.380 0.000 1.119 177 I CB 1.549 38.975 38.000 -0.957 0.000 1.289 177 I HN 0.377 nan 8.210 nan 0.000 0.438 178 K N 4.474 124.864 120.400 -0.016 0.000 2.339 178 K HA 0.638 4.991 4.320 0.056 0.000 0.264 178 K C -0.825 175.727 176.600 -0.080 0.000 0.986 178 K CA -0.516 55.787 56.287 0.025 0.000 0.866 178 K CB 1.658 34.271 32.500 0.188 0.000 1.103 178 K HN 0.531 nan 8.250 nan 0.000 0.441 179 S N 2.083 117.584 115.700 -0.333 0.000 2.593 179 S HA 0.522 5.025 4.470 0.056 0.000 0.297 179 S C -0.619 173.660 174.600 -0.535 0.000 1.112 179 S CA -0.812 57.023 58.200 -0.609 0.000 1.043 179 S CB 1.543 64.101 63.200 -1.069 0.000 1.054 179 S HN 0.567 nan 8.310 nan 0.000 0.516 180 R N 1.276 121.564 120.500 -0.353 0.000 2.548 180 R HA 0.466 4.839 4.340 0.056 0.000 0.280 180 R C -2.173 174.228 176.300 0.169 0.000 1.061 180 R CA -0.543 55.551 56.100 -0.010 0.000 0.915 180 R CB 1.005 31.316 30.300 0.018 0.000 1.210 180 R HN 0.608 nan 8.270 nan 0.000 0.442 181 F N 3.488 123.611 119.950 0.288 0.000 2.402 181 F HA 0.478 5.037 4.527 0.053 0.000 0.355 181 F C -0.521 175.422 175.800 0.238 0.000 1.123 181 F CA -0.004 58.184 58.000 0.313 0.000 1.021 181 F CB 1.893 41.153 39.000 0.433 0.000 1.160 181 F HN 0.515 nan 8.300 nan 0.000 0.451 182 T N 3.432 117.868 114.554 -0.196 0.000 2.742 182 T HA 0.637 5.021 4.350 0.056 0.000 0.282 182 T C -1.474 173.118 174.700 -0.180 0.000 1.025 182 T CA -0.328 61.686 62.100 -0.144 0.000 1.020 182 T CB 1.367 70.173 68.868 -0.104 0.000 1.317 182 T HN 0.738 nan 8.240 nan 0.000 0.538 183 D N -1.036 119.299 120.400 -0.109 0.000 2.825 183 D HA 0.275 4.948 4.640 0.056 0.000 0.327 183 D C -0.099 176.176 176.300 -0.041 0.000 1.277 183 D CA -0.421 53.549 54.000 -0.049 0.000 0.950 183 D CB -0.131 40.734 40.800 0.108 0.000 1.438 183 D HN 0.532 nan 8.370 nan 0.000 0.526 184 D N -1.460 118.930 120.400 -0.016 0.000 2.347 184 D HA -0.021 4.653 4.640 0.056 0.000 0.215 184 D C 0.509 176.802 176.300 -0.012 0.000 0.976 184 D CA 0.273 54.263 54.000 -0.018 0.000 0.884 184 D CB -0.218 40.574 40.800 -0.014 0.000 0.915 184 D HN 0.202 nan 8.370 nan 0.000 0.526 185 D N 0.778 121.176 120.400 -0.004 0.000 2.392 185 D HA -0.058 4.615 4.640 0.056 0.000 0.228 185 D C 0.348 176.625 176.300 -0.037 0.000 1.003 185 D CA 0.373 54.367 54.000 -0.011 0.000 0.917 185 D CB -0.095 40.711 40.800 0.009 0.000 0.890 185 D HN 0.251 nan 8.370 nan 0.000 0.532 186 K N -0.990 119.376 120.400 -0.056 0.000 3.069 186 K HA -0.143 4.210 4.320 0.056 0.000 0.267 186 K C -0.405 176.134 176.600 -0.101 0.000 1.082 186 K CA 0.526 56.773 56.287 -0.067 0.000 0.782 186 K CB -2.068 30.409 32.500 -0.040 0.000 1.230 186 K HN 0.092 nan 8.250 nan 0.000 0.488 187 T N 1.259 115.703 114.554 -0.184 0.000 2.851 187 T HA 0.033 4.416 4.350 0.056 0.000 0.298 187 T C 0.038 174.526 174.700 -0.353 0.000 0.977 187 T CA -0.330 61.596 62.100 -0.289 0.000 1.126 187 T CB 0.798 69.417 68.868 -0.414 0.000 0.916 187 T HN 0.092 nan 8.240 nan 0.000 0.529 188 D N 1.698 121.998 120.400 -0.166 0.000 2.453 188 D HA 0.058 4.731 4.640 0.056 0.000 0.223 188 D C 1.100 177.405 176.300 0.008 0.000 1.183 188 D CA -0.287 53.695 54.000 -0.031 0.000 0.933 188 D CB 0.178 41.004 40.800 0.043 0.000 1.038 188 D HN 0.509 nan 8.370 nan 0.000 0.513 189 H N 2.617 121.799 119.070 0.187 0.000 2.495 189 H HA 0.156 4.744 4.556 0.054 0.000 0.287 189 H C 0.255 175.743 175.328 0.267 0.000 1.033 189 H CA 0.478 56.664 56.048 0.230 0.000 1.307 189 H CB 0.471 30.422 29.762 0.315 0.000 1.401 189 H HN 0.305 nan 8.280 nan 0.000 0.555 190 L N -0.646 120.831 121.223 0.423 0.000 3.490 190 L HA 0.145 4.518 4.340 0.056 0.000 0.238 190 L C -1.320 175.896 176.870 0.576 0.000 0.998 190 L CA -0.186 54.926 54.840 0.455 0.000 1.044 190 L CB 1.377 43.708 42.059 0.453 0.000 1.618 190 L HN -0.163 nan 8.230 nan 0.000 0.438 191 S N 2.361 118.368 115.700 0.511 0.000 2.526 191 S HA 0.937 5.441 4.470 0.056 0.000 0.293 191 S C -1.725 173.236 174.600 0.603 0.000 1.092 191 S CA -0.349 58.108 58.200 0.428 0.000 0.980 191 S CB 1.722 65.058 63.200 0.227 0.000 1.048 191 S HN 0.761 nan 8.310 nan 0.000 0.483 192 W N 0.864 122.334 121.300 0.284 0.000 3.146 192 W HA 0.757 5.438 4.660 0.035 0.000 0.319 192 W C -1.617 175.138 176.519 0.393 0.000 1.258 192 W CA -0.690 56.852 57.345 0.328 0.000 1.189 192 W CB 0.628 30.309 29.460 0.369 0.000 1.412 192 W HN 0.528 nan 8.180 nan 0.000 0.567 193 E N 2.643 123.137 120.200 0.489 0.000 2.222 193 E HA 0.543 4.926 4.350 0.056 0.000 0.267 193 E C -0.935 175.989 176.600 0.541 0.000 0.884 193 E CA -0.802 55.789 56.400 0.318 0.000 0.764 193 E CB 1.647 31.461 29.700 0.191 0.000 1.169 193 E HN 0.541 nan 8.360 nan 0.000 0.413 194 W N 2.273 123.693 121.300 0.199 0.000 3.025 194 W HA 0.531 5.218 4.660 0.045 0.000 0.343 194 W C -1.509 175.078 176.519 0.114 0.000 1.246 194 W CA -0.826 56.628 57.345 0.182 0.000 1.178 194 W CB 0.514 30.109 29.460 0.224 0.000 1.463 194 W HN 0.297 nan 8.180 nan 0.000 0.578 195 N N 1.330 120.161 118.700 0.218 0.000 2.240 195 N HA 0.607 5.380 4.740 0.056 0.000 0.302 195 N C -1.908 173.702 175.510 0.168 0.000 1.106 195 N CA -0.639 52.448 53.050 0.062 0.000 0.778 195 N CB 2.796 41.320 38.487 0.062 0.000 1.431 195 N HN 0.323 nan 8.380 nan 0.000 0.479 196 L N 1.310 122.601 121.223 0.113 0.000 2.376 196 L HA 0.483 4.856 4.340 0.056 0.000 0.275 196 L C -0.650 176.334 176.870 0.190 0.000 0.987 196 L CA -0.249 54.715 54.840 0.207 0.000 0.828 196 L CB 1.432 43.562 42.059 0.118 0.000 1.249 196 L HN 0.500 nan 8.230 nan 0.000 0.409 197 T N 5.556 120.211 114.554 0.168 0.000 2.779 197 T HA 0.577 4.961 4.350 0.056 0.000 0.280 197 T C -0.122 174.627 174.700 0.083 0.000 0.987 197 T CA -0.449 61.728 62.100 0.129 0.000 0.966 197 T CB 1.203 70.121 68.868 0.084 0.000 0.933 197 T HN 0.237 nan 8.240 nan 0.000 0.442 198 I N 3.593 124.218 120.570 0.092 0.000 2.325 198 I HA 0.428 4.631 4.170 0.056 0.000 0.291 198 I C 0.479 176.585 176.117 -0.019 0.000 1.019 198 I CA -0.511 60.792 61.300 0.005 0.000 1.302 198 I CB 0.502 38.527 38.000 0.041 0.000 1.401 198 I HN 0.521 nan 8.210 nan 0.000 0.485 199 K N 4.236 124.579 120.400 -0.095 0.000 2.313 199 K HA 0.394 4.748 4.320 0.056 0.000 0.235 199 K C 0.958 177.487 176.600 -0.119 0.000 1.035 199 K CA -0.898 55.340 56.287 -0.082 0.000 0.868 199 K CB 2.320 34.785 32.500 -0.059 0.000 1.232 199 K HN 0.296 nan 8.250 nan 0.000 0.459 200 K N 0.526 120.880 120.400 -0.077 0.000 2.026 200 K HA -0.080 4.274 4.320 0.056 0.000 0.208 200 K C -0.262 176.276 176.600 -0.103 0.000 1.048 200 K CA 1.658 57.904 56.287 -0.069 0.000 0.929 200 K CB 0.226 32.707 32.500 -0.031 0.000 0.713 200 K HN 0.485 nan 8.250 nan 0.000 0.439 201 D N -2.361 117.981 120.400 -0.097 0.000 2.531 201 D HA 0.124 4.797 4.640 0.056 0.000 0.244 201 D C -0.569 175.672 176.300 -0.098 0.000 1.090 201 D CA -0.585 53.359 54.000 -0.093 0.000 0.989 201 D CB 0.576 41.389 40.800 0.022 0.000 1.433 201 D HN -0.039 nan 8.370 nan 0.000 0.492 202 W N 0.000 121.313 121.300 0.022 0.000 2.388 202 W HA 0.000 4.691 4.660 0.051 0.000 0.303 202 W CA 0.000 57.359 57.345 0.023 0.000 1.226 202 W CB 0.000 29.468 29.460 0.014 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535