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 2jhz_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE SYSFLTPVEE 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 0.000 177.603 177.584 0.032 0.000 1.274 65 A CA 0.000 52.056 52.037 0.033 0.000 0.836 65 A CB 0.000 19.024 19.000 0.039 0.000 0.831 66 M N 0.624 120.241 119.600 0.028 0.000 2.229 66 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 66 M C 0.945 177.262 176.300 0.029 0.000 1.063 66 M CA 1.865 57.181 55.300 0.025 0.000 1.114 66 M CB -0.766 31.846 32.600 0.020 0.000 1.387 66 M HN 1.154 nan 8.290 nan 0.000 0.420 67 V N -0.235 119.699 119.914 0.033 0.000 2.962 67 V HA 0.856 4.976 4.120 -0.000 0.000 0.313 67 V C -2.785 173.339 176.094 0.051 0.000 1.099 67 V CA -1.404 60.919 62.300 0.039 0.000 0.971 67 V CB 2.461 34.302 31.823 0.031 0.000 1.028 67 V HN 0.285 nan 8.190 nan 0.000 0.430 68 P HA 0.025 nan 4.420 nan 0.000 0.443 68 P C -0.452 176.896 177.300 0.080 0.000 1.478 68 P CA -0.083 63.072 63.100 0.092 0.000 1.314 68 P CB 0.060 31.822 31.700 0.104 0.000 3.557 69 N N 1.409 120.161 118.700 0.088 0.000 2.137 69 N HA -0.077 4.662 4.740 -0.000 0.000 0.190 69 N C 0.165 175.708 175.510 0.056 0.000 1.017 69 N CA 1.691 54.785 53.050 0.075 0.000 0.859 69 N CB 0.176 38.714 38.487 0.086 0.000 1.002 69 N HN 0.204 nan 8.380 nan 0.000 0.428 70 V N 0.990 120.917 119.914 0.022 0.000 2.409 70 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 70 V C -0.637 175.494 176.094 0.062 0.000 1.020 70 V CA -0.892 61.394 62.300 -0.023 0.000 0.848 70 V CB 1.788 33.367 31.823 -0.407 0.000 0.990 70 V HN -0.173 nan 8.190 nan 0.000 0.430 71 V N 5.770 125.735 119.914 0.083 0.000 2.334 71 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 71 V C 0.001 176.127 176.094 0.053 0.000 1.016 71 V CA -0.638 61.700 62.300 0.065 0.000 0.832 71 V CB 1.836 33.681 31.823 0.036 0.000 0.999 71 V HN 0.634 nan 8.190 nan 0.000 0.439 72 V N 5.007 124.928 119.914 0.013 0.000 2.427 72 V HA 0.185 4.305 4.120 -0.000 0.000 0.268 72 V C 1.417 177.413 176.094 -0.164 0.000 1.046 72 V CA 0.603 62.832 62.300 -0.119 0.000 0.970 72 V CB 0.970 32.664 31.823 -0.216 0.000 1.001 72 V HN 1.060 nan 8.190 nan 0.000 0.476 73 T N 1.065 115.519 114.554 -0.166 0.000 3.034 73 T HA 0.396 4.746 4.350 -0.000 0.000 0.248 73 T C 0.737 175.307 174.700 -0.217 0.000 1.040 73 T CA 0.527 62.532 62.100 -0.159 0.000 1.107 73 T CB 0.566 69.364 68.868 -0.117 0.000 0.932 73 T HN 0.965 nan 8.240 nan 0.000 0.474 74 G N 0.530 109.164 108.800 -0.276 0.000 2.703 74 G HA2 0.576 4.535 3.960 -0.000 0.000 0.294 74 G HA3 0.576 4.535 3.960 -0.000 0.000 0.294 74 G C -2.313 172.384 174.900 -0.338 0.000 1.451 74 G CA -0.930 43.991 45.100 -0.299 0.000 0.869 74 G HN 0.488 nan 8.290 nan 0.000 0.516 75 L N 0.750 121.759 121.223 -0.357 0.000 2.362 75 L HA 0.875 5.215 4.340 -0.000 0.000 0.275 75 L C -0.642 176.056 176.870 -0.286 0.000 0.998 75 L CA -0.412 54.246 54.840 -0.303 0.000 0.820 75 L CB 2.255 44.133 42.059 -0.303 0.000 1.270 75 L HN 0.547 nan 8.230 nan 0.000 0.415 76 T N 5.441 119.843 114.554 -0.254 0.000 2.861 76 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 76 T C -0.453 174.086 174.700 -0.267 0.000 1.003 76 T CA -0.439 61.500 62.100 -0.268 0.000 0.977 76 T CB 1.627 70.375 68.868 -0.200 0.000 0.996 76 T HN 0.424 nan 8.240 nan 0.000 0.448 77 L N 3.197 124.200 121.223 -0.367 0.000 2.268 77 L HA 0.396 4.735 4.340 -0.000 0.000 0.289 77 L C -0.210 176.570 176.870 -0.150 0.000 1.064 77 L CA -0.863 53.840 54.840 -0.229 0.000 0.824 77 L CB 0.831 42.686 42.059 -0.340 0.000 1.202 77 L HN 0.390 nan 8.230 nan 0.000 0.433 78 V N 3.075 122.952 119.914 -0.062 0.000 2.405 78 V HA 0.123 4.243 4.120 -0.000 0.000 0.264 78 V C 0.084 176.189 176.094 0.018 0.000 1.048 78 V CA -0.236 62.033 62.300 -0.050 0.000 0.966 78 V CB 1.026 32.814 31.823 -0.059 0.000 1.015 78 V HN 0.870 nan 8.190 nan 0.000 0.477 79 C N 4.900 124.200 119.300 0.001 0.000 2.727 79 C HA 0.391 4.851 4.460 -0.000 0.000 0.369 79 C C 1.540 176.525 174.990 -0.008 0.000 1.067 79 C CA 0.031 59.085 59.018 0.060 0.000 1.273 79 C CB 0.935 28.753 27.740 0.129 0.000 1.778 79 C HN 0.994 nan 8.230 nan 0.000 0.467 80 S N 2.713 118.416 115.700 0.004 0.000 2.423 80 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 80 S C 1.633 176.199 174.600 -0.057 0.000 1.014 80 S CA 1.561 59.741 58.200 -0.033 0.000 0.965 80 S CB -0.154 63.035 63.200 -0.017 0.000 0.785 80 S HN 0.803 nan 8.310 nan 0.000 0.495 81 S N 2.078 117.781 115.700 0.005 0.000 2.453 81 S HA 0.316 4.785 4.470 -0.000 0.000 0.231 81 S C 1.102 175.447 174.600 -0.426 0.000 1.005 81 S CA 0.483 58.677 58.200 -0.009 0.000 0.949 81 S CB -0.509 62.885 63.200 0.323 0.000 0.774 81 S HN 0.773 nan 8.310 nan 0.000 0.510 82 A N 2.904 125.385 122.820 -0.565 0.000 2.520 82 A HA 0.279 4.598 4.320 -0.000 0.000 0.245 82 A C -0.768 176.376 177.584 -0.734 0.000 1.072 82 A CA -0.987 50.402 52.037 -1.081 0.000 0.761 82 A CB 0.029 18.706 19.000 -0.538 0.000 1.004 82 A HN 0.200 nan 8.150 nan 0.000 0.499 83 P HA 0.089 nan 4.420 nan 0.000 0.229 83 P C 0.687 177.833 177.300 -0.257 0.000 1.160 83 P CA 1.468 64.312 63.100 -0.425 0.000 0.777 83 P CB 0.241 31.721 31.700 -0.366 0.000 0.814 84 G N 0.091 108.749 108.800 -0.237 0.000 2.766 84 G HA2 0.559 4.519 3.960 -0.000 0.000 0.288 84 G HA3 0.559 4.519 3.960 -0.000 0.000 0.288 84 G C -3.060 171.763 174.900 -0.127 0.000 1.408 84 G CA -1.276 43.744 45.100 -0.133 0.000 0.852 84 G HN -0.180 nan 8.290 nan 0.000 0.487 85 P HA 0.360 nan 4.420 nan 0.000 0.271 85 P C -0.808 176.431 177.300 -0.101 0.000 1.218 85 P CA -0.152 62.892 63.100 -0.094 0.000 0.780 85 P CB 1.370 33.035 31.700 -0.059 0.000 0.901 86 L N 1.683 122.775 121.223 -0.219 0.000 2.480 86 L HA 0.394 4.734 4.340 -0.000 0.000 0.253 86 L C 0.084 176.618 176.870 -0.560 0.000 1.324 86 L CA -0.043 54.485 54.840 -0.520 0.000 0.916 86 L CB 0.902 42.562 42.059 -0.666 0.000 1.160 86 L HN 0.378 nan 8.230 nan 0.000 0.503 87 E N 1.986 122.103 120.200 -0.138 0.000 2.272 87 E HA 0.626 4.976 4.350 -0.000 0.000 0.269 87 E C -1.328 175.304 176.600 0.053 0.000 0.877 87 E CA -0.553 55.802 56.400 -0.075 0.000 0.755 87 E CB 2.421 32.076 29.700 -0.075 0.000 1.192 87 E HN 0.321 nan 8.360 nan 0.000 0.422 88 L N 2.969 124.115 121.223 -0.129 0.000 2.313 88 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 88 L C -0.553 176.147 176.870 -0.282 0.000 1.013 88 L CA -0.925 53.689 54.840 -0.376 0.000 0.816 88 L CB 1.381 42.953 42.059 -0.811 0.000 1.236 88 L HN 0.504 nan 8.230 nan 0.000 0.419 89 D N 3.962 124.288 120.400 -0.123 0.000 2.393 89 D HA 0.187 4.826 4.640 -0.000 0.000 0.232 89 D C 0.636 176.926 176.300 -0.016 0.000 1.192 89 D CA -0.094 53.868 54.000 -0.064 0.000 0.882 89 D CB 1.005 41.805 40.800 -0.001 0.000 1.038 89 D HN 0.408 nan 8.370 nan 0.000 0.499 90 L N 2.872 124.007 121.223 -0.147 0.000 2.599 90 L HA 0.034 4.374 4.340 -0.000 0.000 0.230 90 L C 2.157 178.983 176.870 -0.074 0.000 1.141 90 L CA 0.614 55.362 54.840 -0.153 0.000 0.877 90 L CB -0.295 41.476 42.059 -0.479 0.000 1.009 90 L HN 0.462 nan 8.230 nan 0.000 0.447 91 T N -3.562 110.962 114.554 -0.051 0.000 3.067 91 T HA 0.117 4.467 4.350 -0.000 0.000 0.257 91 T C 1.206 175.904 174.700 -0.004 0.000 1.105 91 T CA 0.398 62.481 62.100 -0.027 0.000 1.104 91 T CB -0.012 68.835 68.868 -0.034 0.000 0.925 91 T HN 0.242 nan 8.240 nan 0.000 0.498 92 G N 0.765 109.575 108.800 0.016 0.000 2.504 92 G HA2 0.325 4.285 3.960 -0.000 0.000 0.257 92 G HA3 0.325 4.285 3.960 -0.000 0.000 0.257 92 G C -0.873 174.022 174.900 -0.008 0.000 1.451 92 G CA -0.476 44.633 45.100 0.016 0.000 1.059 92 G HN 0.323 nan 8.290 nan 0.000 0.550 93 D N 0.051 120.424 120.400 -0.046 0.000 2.316 93 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 93 D C 1.760 177.876 176.300 -0.307 0.000 1.171 93 D CA -0.238 53.692 54.000 -0.116 0.000 0.856 93 D CB 1.064 41.806 40.800 -0.096 0.000 1.090 93 D HN 0.167 nan 8.370 nan 0.000 0.476 94 L N 3.075 124.113 121.223 -0.309 0.000 2.131 94 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 94 L C 2.056 178.478 176.870 -0.746 0.000 1.092 94 L CA 0.674 55.168 54.840 -0.577 0.000 0.759 94 L CB -0.211 41.799 42.059 -0.081 0.000 0.903 94 L HN 0.388 nan 8.230 nan 0.000 0.435 95 E N 0.235 120.207 120.200 -0.380 0.000 2.118 95 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 95 E C 2.353 178.780 176.600 -0.288 0.000 0.992 95 E CA 1.252 57.500 56.400 -0.253 0.000 0.804 95 E CB -0.297 29.324 29.700 -0.132 0.000 0.741 95 E HN 0.383 nan 8.360 nan 0.000 0.458 96 S N 1.144 116.634 115.700 -0.351 0.000 2.378 96 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 96 S C 1.706 176.247 174.600 -0.098 0.000 1.052 96 S CA 1.917 59.993 58.200 -0.206 0.000 1.084 96 S CB -0.600 62.500 63.200 -0.166 0.000 0.950 96 S HN 0.390 nan 8.310 nan 0.000 0.440 97 F N 1.060 121.028 119.950 0.032 0.000 2.802 97 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 97 F C 1.719 177.552 175.800 0.055 0.000 1.168 97 F CA -0.163 57.854 58.000 0.028 0.000 1.433 97 F CB -0.640 38.380 39.000 0.033 0.000 1.115 97 F HN -0.014 nan 8.300 nan 0.000 0.582 98 K N 1.023 121.493 120.400 0.118 0.000 2.211 98 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 98 K C 1.300 177.943 176.600 0.072 0.000 1.050 98 K CA 0.904 57.255 56.287 0.106 0.000 0.945 98 K CB -0.070 32.457 32.500 0.044 0.000 0.732 98 K HN 0.231 nan 8.250 nan 0.000 0.451 99 K N 0.571 121.003 120.400 0.054 0.000 2.437 99 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 99 K C -0.165 176.465 176.600 0.049 0.000 1.026 99 K CA 0.094 56.404 56.287 0.039 0.000 1.153 99 K CB 0.680 33.191 32.500 0.019 0.000 0.863 99 K HN 0.166 nan 8.250 nan 0.000 0.502 100 Q N -0.484 119.358 119.800 0.070 0.000 2.495 100 Q HA 0.442 4.781 4.340 -0.000 0.000 0.283 100 Q C -0.915 175.099 176.000 0.024 0.000 1.097 100 Q CA -0.792 55.037 55.803 0.045 0.000 0.836 100 Q CB 2.418 31.182 28.738 0.042 0.000 1.426 100 Q HN -0.099 nan 8.270 nan 0.000 0.459 101 S N -0.173 115.518 115.700 -0.015 0.000 2.541 101 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 101 S C -1.822 172.777 174.600 -0.001 0.000 1.133 101 S CA -0.598 57.603 58.200 0.002 0.000 0.876 101 S CB 0.616 63.860 63.200 0.072 0.000 1.105 101 S HN 0.375 nan 8.310 nan 0.000 0.470 102 F N 2.408 122.487 119.950 0.216 0.000 2.404 102 F HA 0.488 5.014 4.527 -0.000 0.000 0.345 102 F C 0.403 176.295 175.800 0.154 0.000 1.110 102 F CA -0.833 57.275 58.000 0.181 0.000 1.130 102 F CB 1.244 40.367 39.000 0.206 0.000 1.129 102 F HN 0.204 nan 8.300 nan 0.000 0.500 103 V N 5.339 125.472 119.914 0.365 0.000 2.465 103 V HA 0.359 4.478 4.120 -0.000 0.000 0.279 103 V C 0.012 176.244 176.094 0.230 0.000 1.045 103 V CA -0.633 61.809 62.300 0.237 0.000 0.938 103 V CB 1.317 33.267 31.823 0.212 0.000 0.986 103 V HN 0.508 nan 8.190 nan 0.000 0.467 104 L N 4.539 125.768 121.223 0.010 0.000 2.346 104 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 104 L C 0.080 176.608 176.870 -0.569 0.000 1.006 104 L CA -0.750 53.955 54.840 -0.224 0.000 0.817 104 L CB 1.987 43.943 42.059 -0.172 0.000 1.272 104 L HN 0.567 nan 8.230 nan 0.000 0.421 105 K N 3.114 122.742 120.400 -1.287 0.000 2.401 105 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 105 K C 0.063 176.393 176.600 -0.450 0.000 1.018 105 K CA -0.364 55.320 56.287 -1.006 0.000 0.981 105 K CB 0.685 32.312 32.500 -1.454 0.000 0.933 105 K HN 0.624 nan 8.250 nan 0.000 0.477 106 E N 2.924 122.958 120.200 -0.275 0.000 2.442 106 E HA 0.069 4.419 4.350 -0.000 0.000 0.262 106 E C 0.613 177.163 176.600 -0.084 0.000 1.004 106 E CA 0.217 56.537 56.400 -0.133 0.000 0.928 106 E CB 0.406 30.057 29.700 -0.082 0.000 0.937 106 E HN 0.852 nan 8.360 nan 0.000 0.446 107 G N 1.636 110.423 108.800 -0.022 0.000 2.225 107 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 107 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 107 G C 0.369 175.303 174.900 0.055 0.000 0.988 107 G CA 0.138 45.248 45.100 0.017 0.000 0.625 107 G HN 1.170 nan 8.290 nan 0.000 0.527 108 V N -1.224 118.730 119.914 0.066 0.000 2.775 108 V HA 0.692 4.811 4.120 -0.000 0.000 0.299 108 V C 0.404 176.630 176.094 0.220 0.000 1.062 108 V CA -0.801 61.588 62.300 0.147 0.000 1.063 108 V CB 1.439 33.393 31.823 0.219 0.000 0.994 108 V HN 0.336 nan 8.190 nan 0.000 0.483 109 E N 3.272 123.580 120.200 0.180 0.000 2.331 109 E HA 0.516 4.865 4.350 -0.000 0.000 0.272 109 E C -1.124 175.612 176.600 0.227 0.000 1.036 109 E CA -0.139 56.343 56.400 0.137 0.000 0.864 109 E CB 1.236 30.965 29.700 0.050 0.000 1.035 109 E HN 0.880 nan 8.360 nan 0.000 0.408 110 Y N -0.475 119.844 120.300 0.032 0.000 2.609 110 Y HA 0.627 5.176 4.550 -0.000 0.000 0.336 110 Y C -1.050 174.851 175.900 0.001 0.000 1.129 110 Y CA -1.331 56.782 58.100 0.021 0.000 1.040 110 Y CB 1.135 39.622 38.460 0.045 0.000 1.310 110 Y HN 0.294 nan 8.280 nan 0.000 0.460 111 R N 1.666 122.176 120.500 0.016 0.000 2.888 111 R HA 0.756 5.096 4.340 -0.000 0.000 0.266 111 R C -1.517 174.820 176.300 0.063 0.000 1.020 111 R CA -1.082 54.983 56.100 -0.059 0.000 0.963 111 R CB 2.618 32.850 30.300 -0.113 0.000 1.197 111 R HN 0.745 nan 8.270 nan 0.000 0.481 112 I N 1.305 121.874 120.570 -0.002 0.000 2.354 112 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 112 I C -0.276 175.757 176.117 -0.140 0.000 0.989 112 I CA -0.455 60.840 61.300 -0.009 0.000 1.188 112 I CB 1.587 39.658 38.000 0.120 0.000 1.342 112 I HN 0.293 nan 8.210 nan 0.000 0.457 113 K N 7.146 127.460 120.400 -0.143 0.000 2.235 113 K HA 0.533 4.853 4.320 -0.000 0.000 0.266 113 K C -1.124 175.387 176.600 -0.147 0.000 0.980 113 K CA -0.605 55.592 56.287 -0.150 0.000 0.849 113 K CB 0.971 33.390 32.500 -0.134 0.000 1.098 113 K HN 0.429 nan 8.250 nan 0.000 0.445 114 I N 3.185 123.698 120.570 -0.096 0.000 2.354 114 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 114 I C -0.208 175.912 176.117 0.006 0.000 0.989 114 I CA -0.513 60.714 61.300 -0.123 0.000 1.188 114 I CB 1.213 39.059 38.000 -0.256 0.000 1.342 114 I HN 0.538 nan 8.210 nan 0.000 0.457 115 S N 7.120 122.772 115.700 -0.081 0.000 2.509 115 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 115 S C -0.594 173.985 174.600 -0.035 0.000 1.118 115 S CA -0.488 57.660 58.200 -0.087 0.000 1.074 115 S CB 1.519 64.632 63.200 -0.146 0.000 1.038 115 S HN 0.473 nan 8.310 nan 0.000 0.498 116 F N -0.452 119.393 119.950 -0.176 0.000 2.688 116 F HA 0.662 5.189 4.527 -0.000 0.000 0.308 116 F C -1.122 174.664 175.800 -0.023 0.000 1.117 116 F CA -1.243 56.665 58.000 -0.153 0.000 0.976 116 F CB 1.201 40.061 39.000 -0.233 0.000 1.291 116 F HN 0.486 nan 8.300 nan 0.000 0.439 117 R N 2.194 122.748 120.500 0.089 0.000 2.514 117 R HA 0.832 5.172 4.340 -0.000 0.000 0.301 117 R C -1.935 174.478 176.300 0.187 0.000 0.962 117 R CA -0.873 55.260 56.100 0.055 0.000 0.882 117 R CB 2.068 32.359 30.300 -0.013 0.000 1.143 117 R HN 0.739 nan 8.270 nan 0.000 0.452 118 V N 5.080 125.137 119.914 0.238 0.000 2.370 118 V HA 0.224 4.343 4.120 -0.000 0.000 0.283 118 V C 0.217 176.399 176.094 0.146 0.000 1.023 118 V CA -0.644 61.795 62.300 0.232 0.000 0.857 118 V CB 1.489 33.515 31.823 0.338 0.000 0.985 118 V HN 0.858 nan 8.190 nan 0.000 0.443 119 N N 3.000 121.761 118.700 0.102 0.000 2.499 119 N HA 0.164 4.904 4.740 -0.000 0.000 0.182 119 N C 1.421 176.970 175.510 0.065 0.000 1.034 119 N CA 0.625 53.716 53.050 0.068 0.000 0.882 119 N CB 0.701 39.220 38.487 0.053 0.000 1.125 119 N HN 0.562 nan 8.380 nan 0.000 0.436 120 R N -0.334 120.209 120.500 0.072 0.000 2.551 120 R HA 0.301 4.640 4.340 -0.000 0.000 0.202 120 R C -0.187 176.153 176.300 0.067 0.000 0.861 120 R CA 0.164 56.301 56.100 0.062 0.000 1.018 120 R CB 1.283 31.615 30.300 0.053 0.000 1.435 120 R HN 0.087 nan 8.270 nan 0.000 0.659 121 E N 1.344 121.591 120.200 0.078 0.000 2.393 121 E HA 0.324 4.674 4.350 -0.000 0.000 0.273 121 E C -0.753 175.902 176.600 0.092 0.000 0.918 121 E CA -0.747 55.699 56.400 0.076 0.000 0.773 121 E CB 2.718 32.458 29.700 0.067 0.000 1.275 121 E HN 0.058 nan 8.360 nan 0.000 0.451 122 I N -1.194 119.426 120.570 0.083 0.000 2.696 122 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 122 I C -0.518 175.651 176.117 0.088 0.000 1.129 122 I CA -0.537 60.816 61.300 0.089 0.000 1.410 122 I CB 0.466 38.505 38.000 0.064 0.000 1.399 122 I HN 0.064 nan 8.210 nan 0.000 0.579 123 V N 4.945 124.921 119.914 0.103 0.000 2.604 123 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 123 V C 0.058 176.201 176.094 0.083 0.000 1.043 123 V CA -0.326 62.034 62.300 0.100 0.000 0.888 123 V CB 1.904 33.787 31.823 0.100 0.000 0.995 123 V HN 1.028 nan 8.190 nan 0.000 0.429 124 S N 1.737 117.471 115.700 0.056 0.000 2.600 124 S HA 0.766 5.235 4.470 -0.000 0.000 0.300 124 S C 0.664 175.268 174.600 0.007 0.000 1.087 124 S CA -0.153 58.063 58.200 0.026 0.000 0.965 124 S CB 1.709 64.914 63.200 0.008 0.000 1.089 124 S HN 2.202 nan 8.310 nan 0.000 0.496 125 G N 1.694 110.488 108.800 -0.011 0.000 2.305 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 125 G C 0.171 175.025 174.900 -0.078 0.000 1.036 125 G CA 0.118 45.196 45.100 -0.037 0.000 0.887 125 G HN 0.676 nan 8.290 nan 0.000 0.505 126 M N -0.608 118.939 119.600 -0.087 0.000 2.248 126 M HA 0.160 4.640 4.480 -0.000 0.000 0.343 126 M C 0.628 176.734 176.300 -0.324 0.000 1.243 126 M CA 1.189 56.328 55.300 -0.268 0.000 1.025 126 M CB 0.678 33.063 32.600 -0.359 0.000 1.759 126 M HN 0.422 nan 8.290 nan 0.000 0.452 127 K N 3.023 123.164 120.400 -0.431 0.000 2.513 127 K HA 0.317 4.636 4.320 -0.000 0.000 0.251 127 K C -2.067 174.396 176.600 -0.229 0.000 0.939 127 K CA -0.617 55.509 56.287 -0.268 0.000 0.793 127 K CB 1.919 34.320 32.500 -0.166 0.000 1.241 127 K HN 0.531 nan 8.250 nan 0.000 0.431 128 Y N 5.432 125.649 120.300 -0.139 0.000 2.331 128 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 128 Y C -1.113 174.918 175.900 0.218 0.000 0.992 128 Y CA -0.852 57.340 58.100 0.154 0.000 1.121 128 Y CB 0.780 39.428 38.460 0.314 0.000 1.184 128 Y HN 0.442 nan 8.280 nan 0.000 0.469 129 I N 6.452 126.733 120.570 -0.481 0.000 2.436 129 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 129 I C -0.975 174.779 176.117 -0.605 0.000 1.010 129 I CA -0.764 60.272 61.300 -0.440 0.000 1.098 129 I CB 1.880 39.713 38.000 -0.278 0.000 1.266 129 I HN 0.478 nan 8.210 nan 0.000 0.434 130 Q N 5.351 124.887 119.800 -0.441 0.000 2.333 130 Q HA 0.443 4.783 4.340 -0.000 0.000 0.268 130 Q C -1.149 174.671 176.000 -0.301 0.000 1.007 130 Q CA -0.706 54.946 55.803 -0.251 0.000 0.810 130 Q CB 2.263 31.013 28.738 0.020 0.000 1.264 130 Q HN 0.552 nan 8.270 nan 0.000 0.452 131 H N 1.800 120.813 119.070 -0.095 0.000 2.504 131 H HA 0.293 4.849 4.556 -0.000 0.000 0.322 131 H C -0.512 174.749 175.328 -0.112 0.000 1.055 131 H CA -0.358 55.616 56.048 -0.123 0.000 1.231 131 H CB 1.359 31.086 29.762 -0.059 0.000 1.417 131 H HN 0.430 nan 8.280 nan 0.000 0.472 132 T N 4.490 118.975 114.554 -0.115 0.000 2.795 132 T HA 0.361 4.710 4.350 -0.000 0.000 0.282 132 T C -0.520 174.046 174.700 -0.223 0.000 0.980 132 T CA -0.497 61.564 62.100 -0.064 0.000 1.012 132 T CB 0.385 69.250 68.868 -0.006 0.000 0.936 132 T HN 0.338 nan 8.240 nan 0.000 0.457 133 Y N 1.177 121.489 120.300 0.019 0.000 2.536 133 Y HA 0.650 5.200 4.550 -0.000 0.000 0.347 133 Y C 0.501 176.381 175.900 -0.035 0.000 1.000 133 Y CA -1.391 56.706 58.100 -0.006 0.000 1.051 133 Y CB 1.536 39.977 38.460 -0.032 0.000 1.259 133 Y HN 0.236 nan 8.280 nan 0.000 0.468 134 R N 1.412 121.965 120.500 0.088 0.000 2.476 134 R HA 0.306 4.646 4.340 -0.000 0.000 0.305 134 R C -0.727 175.559 176.300 -0.023 0.000 0.965 134 R CA -1.055 55.004 56.100 -0.068 0.000 0.867 134 R CB 1.596 31.795 30.300 -0.168 0.000 1.176 134 R HN 0.735 nan 8.270 nan 0.000 0.447 135 K N 1.135 121.508 120.400 -0.045 0.000 3.278 135 K HA -0.262 4.058 4.320 -0.000 0.000 0.270 135 K C 0.651 177.247 176.600 -0.006 0.000 0.955 135 K CA 0.886 57.152 56.287 -0.034 0.000 0.723 135 K CB -1.323 31.152 32.500 -0.041 0.000 1.382 135 K HN 1.188 nan 8.250 nan 0.000 0.461 136 G N -1.359 107.445 108.800 0.005 0.000 2.166 136 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 136 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 136 G C 0.120 175.100 174.900 0.132 0.000 0.986 136 G CA 0.262 45.363 45.100 0.002 0.000 0.683 136 G HN 0.314 nan 8.290 nan 0.000 0.527 137 V N 0.550 120.578 119.914 0.188 0.000 2.495 137 V HA 0.450 4.569 4.120 -0.000 0.000 0.298 137 V C 0.683 176.869 176.094 0.153 0.000 1.031 137 V CA -1.100 61.299 62.300 0.165 0.000 0.871 137 V CB 1.889 33.744 31.823 0.054 0.000 0.988 137 V HN 0.321 nan 8.190 nan 0.000 0.432 138 K N 3.979 124.374 120.400 -0.008 0.000 2.379 138 K HA 0.290 4.609 4.320 -0.000 0.000 0.284 138 K C 0.757 177.227 176.600 -0.217 0.000 1.044 138 K CA -0.098 55.930 56.287 -0.431 0.000 0.974 138 K CB 0.594 32.797 32.500 -0.496 0.000 0.962 138 K HN 0.792 nan 8.250 nan 0.000 0.474 139 I N -0.447 120.000 120.570 -0.205 0.000 4.181 139 I HA 0.361 4.530 4.170 -0.000 0.000 0.331 139 I C -0.396 175.668 176.117 -0.088 0.000 1.312 139 I CA -0.322 60.923 61.300 -0.091 0.000 1.146 139 I CB 0.584 38.574 38.000 -0.017 0.000 1.074 139 I HN 0.435 nan 8.210 nan 0.000 0.402 140 D N 1.169 121.487 120.400 -0.138 0.000 2.745 140 D HA 0.320 4.960 4.640 -0.000 0.000 0.221 140 D C -1.434 174.774 176.300 -0.152 0.000 1.237 140 D CA -0.553 53.381 54.000 -0.111 0.000 0.781 140 D CB 1.813 42.574 40.800 -0.065 0.000 1.575 140 D HN 0.161 nan 8.370 nan 0.000 0.482 141 K N 2.078 122.383 120.400 -0.158 0.000 2.376 141 K HA 0.713 5.032 4.320 -0.000 0.000 0.257 141 K C -1.512 174.939 176.600 -0.249 0.000 0.939 141 K CA -0.436 55.699 56.287 -0.254 0.000 0.809 141 K CB 1.732 34.087 32.500 -0.241 0.000 1.121 141 K HN 0.415 nan 8.250 nan 0.000 0.425 142 T N 3.019 117.393 114.554 -0.300 0.000 2.881 142 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 142 T C -1.498 172.928 174.700 -0.458 0.000 1.000 142 T CA -0.845 61.039 62.100 -0.360 0.000 0.978 142 T CB 1.324 69.987 68.868 -0.343 0.000 0.997 142 T HN 0.497 nan 8.240 nan 0.000 0.443 143 D N 1.680 121.805 120.400 -0.457 0.000 2.185 143 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 143 D C -0.978 175.069 176.300 -0.422 0.000 1.027 143 D CA -0.171 53.629 54.000 -0.333 0.000 0.861 143 D CB 1.133 41.811 40.800 -0.204 0.000 1.202 143 D HN 0.450 nan 8.370 nan 0.000 0.453 144 Y N 0.935 121.252 120.300 0.028 0.000 2.326 144 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 144 Y C 0.085 175.951 175.900 -0.055 0.000 0.973 144 Y CA -1.150 57.019 58.100 0.114 0.000 1.162 144 Y CB 1.257 39.947 38.460 0.384 0.000 1.147 144 Y HN 0.045 nan 8.280 nan 0.000 0.456 145 M N 3.638 123.288 119.600 0.084 0.000 2.184 145 M HA 0.133 4.612 4.480 -0.000 0.000 0.351 145 M C 0.588 176.827 176.300 -0.103 0.000 1.395 145 M CA -0.013 55.274 55.300 -0.021 0.000 1.117 145 M CB 0.718 33.328 32.600 0.016 0.000 1.708 145 M HN 0.655 nan 8.290 nan 0.000 0.468 146 V N 2.014 121.785 119.914 -0.237 0.000 2.672 146 V HA 0.452 4.572 4.120 -0.000 0.000 0.242 146 V C 1.249 177.413 176.094 0.117 0.000 1.059 146 V CA 1.291 63.421 62.300 -0.282 0.000 1.081 146 V CB -0.097 31.427 31.823 -0.499 0.000 0.752 146 V HN 1.102 nan 8.190 nan 0.000 0.472 147 G N -0.076 108.769 108.800 0.076 0.000 2.352 147 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.324 147 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.324 147 G C -0.571 174.354 174.900 0.041 0.000 1.249 147 G CA -0.185 44.933 45.100 0.030 0.000 1.053 147 G HN 0.286 nan 8.290 nan 0.000 0.492 148 S N -0.332 115.264 115.700 -0.173 0.000 2.475 148 S HA 0.804 5.273 4.470 -0.000 0.000 0.298 148 S C -1.304 173.038 174.600 -0.430 0.000 1.119 148 S CA -0.257 57.863 58.200 -0.133 0.000 1.085 148 S CB 1.342 64.483 63.200 -0.098 0.000 1.028 148 S HN 0.576 nan 8.310 nan 0.000 0.489 149 Y N 0.087 120.345 120.300 -0.070 0.000 2.457 149 Y HA 0.592 5.142 4.550 -0.000 0.000 0.343 149 Y C 0.599 176.495 175.900 -0.007 0.000 0.994 149 Y CA -0.804 57.218 58.100 -0.131 0.000 1.031 149 Y CB 1.943 40.265 38.460 -0.230 0.000 1.246 149 Y HN 0.801 nan 8.280 nan 0.000 0.449 150 G N 2.322 111.231 108.800 0.182 0.000 2.461 150 G HA2 0.623 4.583 3.960 -0.000 0.000 0.329 150 G HA3 0.623 4.583 3.960 -0.000 0.000 0.329 150 G C -2.942 172.133 174.900 0.292 0.000 1.170 150 G CA -1.968 43.251 45.100 0.197 0.000 0.935 150 G HN 0.288 nan 8.290 nan 0.000 0.492 151 P HA 0.307 nan 4.420 nan 0.000 0.275 151 P C -0.603 176.784 177.300 0.144 0.000 1.227 151 P CA -0.158 63.053 63.100 0.184 0.000 0.781 151 P CB 1.222 32.990 31.700 0.113 0.000 0.906 152 R N 0.424 120.977 120.500 0.089 0.000 2.712 152 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 152 R C 0.298 176.554 176.300 -0.074 0.000 1.032 152 R CA -0.879 55.216 56.100 -0.010 0.000 0.874 152 R CB 0.165 30.433 30.300 -0.054 0.000 1.256 152 R HN 0.187 nan 8.270 nan 0.000 0.468 153 A N 0.681 123.451 122.820 -0.083 0.000 1.877 153 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 153 A C 0.768 178.268 177.584 -0.139 0.000 1.186 153 A CA 1.589 53.574 52.037 -0.087 0.000 0.620 153 A CB -0.553 18.407 19.000 -0.067 0.000 0.822 153 A HN 0.736 nan 8.150 nan 0.000 0.443 154 E N 0.655 120.735 120.200 -0.199 0.000 2.331 154 E HA 0.368 4.718 4.350 -0.000 0.000 0.272 154 E C -0.500 175.854 176.600 -0.410 0.000 1.036 154 E CA -0.434 55.816 56.400 -0.250 0.000 0.864 154 E CB 0.644 30.213 29.700 -0.219 0.000 1.035 154 E HN 0.339 nan 8.360 nan 0.000 0.408 155 S N 2.126 117.624 115.700 -0.335 0.000 2.576 155 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 155 S C -0.751 173.527 174.600 -0.537 0.000 1.352 155 S CA -0.137 57.826 58.200 -0.394 0.000 1.021 155 S CB 0.165 63.205 63.200 -0.266 0.000 0.887 155 S HN 0.336 nan 8.310 nan 0.000 0.542 156 Y N 0.495 120.454 120.300 -0.569 0.000 2.519 156 Y HA 0.561 5.110 4.550 -0.000 0.000 0.324 156 Y C 0.828 176.330 175.900 -0.664 0.000 1.214 156 Y CA -0.641 57.078 58.100 -0.635 0.000 1.260 156 Y CB 1.300 39.161 38.460 -0.998 0.000 1.311 156 Y HN 0.707 nan 8.280 nan 0.000 0.505 157 S N 0.602 116.224 115.700 -0.130 0.000 2.588 157 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 157 S C -1.675 173.084 174.600 0.265 0.000 1.130 157 S CA -0.796 57.407 58.200 0.006 0.000 0.855 157 S CB 2.024 65.205 63.200 -0.033 0.000 1.116 157 S HN 0.503 nan 8.310 nan 0.000 0.472 158 F N 1.434 121.485 119.950 0.168 0.000 2.540 158 F HA 0.746 5.273 4.527 -0.000 0.000 0.317 158 F C -1.808 174.014 175.800 0.037 0.000 1.104 158 F CA -1.079 57.025 58.000 0.173 0.000 0.913 158 F CB 1.239 40.401 39.000 0.269 0.000 1.170 158 F HN 0.665 nan 8.300 nan 0.000 0.450 159 L N 5.247 125.967 121.223 -0.837 0.000 2.341 159 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 159 L C 0.184 176.375 176.870 -1.132 0.000 1.005 159 L CA -0.966 53.427 54.840 -0.745 0.000 0.818 159 L CB 2.200 44.034 42.059 -0.376 0.000 1.259 159 L HN 0.800 nan 8.230 nan 0.000 0.418 160 T N 0.440 114.546 114.554 -0.747 0.000 2.802 160 T HA 0.326 4.676 4.350 -0.000 0.000 0.305 160 T C -2.398 172.148 174.700 -0.257 0.000 1.053 160 T CA -1.334 60.477 62.100 -0.481 0.000 1.058 160 T CB 0.513 69.131 68.868 -0.415 0.000 0.988 160 T HN 0.227 nan 8.240 nan 0.000 0.539 161 P HA 0.205 nan 4.420 nan 0.000 0.270 161 P C -0.426 176.801 177.300 -0.122 0.000 1.223 161 P CA -0.618 62.446 63.100 -0.060 0.000 0.785 161 P CB 0.211 31.928 31.700 0.030 0.000 0.923 162 V N 2.919 122.759 119.914 -0.124 0.000 2.540 162 V HA 0.024 4.144 4.120 -0.000 0.000 0.297 162 V C 0.757 176.728 176.094 -0.207 0.000 1.024 162 V CA 0.861 63.059 62.300 -0.169 0.000 1.105 162 V CB -0.527 31.234 31.823 -0.104 0.000 0.938 162 V HN 0.502 nan 8.190 nan 0.000 0.482 163 E N 3.473 123.434 120.200 -0.398 0.000 2.378 163 E HA 0.529 4.878 4.350 -0.000 0.000 0.265 163 E C -0.616 175.766 176.600 -0.363 0.000 0.932 163 E CA -0.795 55.368 56.400 -0.395 0.000 0.795 163 E CB 2.558 31.962 29.700 -0.494 0.000 1.296 163 E HN 0.868 nan 8.360 nan 0.000 0.438 164 E N -0.376 119.767 120.200 -0.094 0.000 2.222 164 E HA 0.689 5.039 4.350 -0.000 0.000 0.267 164 E C -0.925 175.826 176.600 0.252 0.000 0.884 164 E CA -1.126 55.335 56.400 0.101 0.000 0.764 164 E CB 1.826 31.558 29.700 0.053 0.000 1.169 164 E HN 0.418 nan 8.360 nan 0.000 0.413 165 A N 4.597 127.613 122.820 0.327 0.000 2.511 165 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 165 A C -1.992 175.626 177.584 0.058 0.000 1.069 165 A CA -0.939 51.184 52.037 0.143 0.000 0.763 165 A CB -0.335 18.663 19.000 -0.003 0.000 1.001 165 A HN 0.608 nan 8.150 nan 0.000 0.498 166 P HA 0.339 nan 4.420 nan 0.000 0.276 166 P C -0.808 176.502 177.300 0.018 0.000 1.252 166 P CA -0.227 62.890 63.100 0.028 0.000 0.802 166 P CB 0.818 32.541 31.700 0.039 0.000 1.035 167 K N 0.057 120.470 120.400 0.020 0.000 2.328 167 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 167 K C -0.175 176.435 176.600 0.017 0.000 0.955 167 K CA -0.543 55.749 56.287 0.009 0.000 0.817 167 K CB 1.760 34.263 32.500 0.005 0.000 1.208 167 K HN 0.901 nan 8.250 nan 0.000 0.432 168 G N 0.765 109.571 108.800 0.010 0.000 2.570 168 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.686 168 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.686 168 G C 0.053 174.962 174.900 0.016 0.000 1.257 168 G CA -0.310 44.798 45.100 0.012 0.000 0.846 168 G HN 0.545 nan 8.290 nan 0.000 0.627 169 M N 0.212 119.818 119.600 0.011 0.000 2.117 169 M HA 0.087 4.567 4.480 -0.000 0.000 0.262 169 M C 2.359 178.665 176.300 0.011 0.000 1.065 169 M CA 2.017 57.321 55.300 0.008 0.000 1.114 169 M CB -0.634 31.968 32.600 0.003 0.000 1.361 169 M HN 0.556 nan 8.290 nan 0.000 0.408 170 L N -0.118 121.113 121.223 0.014 0.000 2.017 170 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 170 L C 2.530 179.417 176.870 0.029 0.000 1.073 170 L CA 2.179 57.026 54.840 0.013 0.000 0.745 170 L CB -1.907 40.161 42.059 0.015 0.000 0.894 170 L HN 0.412 nan 8.230 nan 0.000 0.432 171 A N -1.149 121.710 122.820 0.065 0.000 2.066 171 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 171 A C 1.502 179.196 177.584 0.183 0.000 1.157 171 A CA 0.257 52.381 52.037 0.145 0.000 0.670 171 A CB -0.333 18.740 19.000 0.121 0.000 0.804 171 A HN 0.272 nan 8.150 nan 0.000 0.453 172 R N -0.940 119.616 120.500 0.093 0.000 2.694 172 R HA 0.428 4.768 4.340 -0.000 0.000 0.268 172 R C 0.882 177.219 176.300 0.061 0.000 1.061 172 R CA 0.862 57.011 56.100 0.082 0.000 1.133 172 R CB 0.196 30.514 30.300 0.029 0.000 1.020 172 R HN 0.610 nan 8.270 nan 0.000 0.475 173 G N 0.459 109.304 108.800 0.076 0.000 2.384 173 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 173 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 173 G C -1.003 173.931 174.900 0.057 0.000 1.237 173 G CA -0.740 44.373 45.100 0.021 0.000 1.060 173 G HN 0.524 nan 8.290 nan 0.000 0.514 174 S N -0.131 115.531 115.700 -0.063 0.000 2.562 174 S HA 0.742 5.211 4.470 -0.000 0.000 0.275 174 S C -1.038 173.413 174.600 -0.248 0.000 1.281 174 S CA -0.022 58.153 58.200 -0.041 0.000 1.045 174 S CB 0.838 64.004 63.200 -0.058 0.000 0.962 174 S HN 0.530 nan 8.310 nan 0.000 0.503 175 Y N 0.532 120.818 120.300 -0.023 0.000 2.492 175 Y HA 0.462 5.011 4.550 -0.000 0.000 0.346 175 Y C 0.255 176.111 175.900 -0.073 0.000 0.997 175 Y CA -0.889 57.188 58.100 -0.037 0.000 1.025 175 Y CB 1.871 40.297 38.460 -0.057 0.000 1.263 175 Y HN 0.660 nan 8.280 nan 0.000 0.454 176 S N 2.101 117.849 115.700 0.080 0.000 2.532 176 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 176 S C -1.180 173.404 174.600 -0.026 0.000 1.083 176 S CA -0.693 57.490 58.200 -0.028 0.000 1.025 176 S CB 1.623 64.792 63.200 -0.052 0.000 1.056 176 S HN 0.432 nan 8.310 nan 0.000 0.494 177 I N 1.645 122.039 120.570 -0.294 0.000 2.406 177 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 177 I C -0.158 175.841 176.117 -0.196 0.000 0.999 177 I CA -0.422 60.657 61.300 -0.368 0.000 1.124 177 I CB 1.896 39.301 38.000 -0.992 0.000 1.289 177 I HN 0.591 nan 8.210 nan 0.000 0.441 178 K N 4.416 124.834 120.400 0.030 0.000 2.334 178 K HA 0.533 4.853 4.320 -0.000 0.000 0.265 178 K C -0.699 175.896 176.600 -0.009 0.000 1.039 178 K CA -0.375 55.939 56.287 0.046 0.000 0.920 178 K CB 1.362 33.933 32.500 0.119 0.000 1.160 178 K HN 0.531 nan 8.250 nan 0.000 0.451 179 S N 2.508 118.054 115.700 -0.257 0.000 2.508 179 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 179 S C -0.477 173.810 174.600 -0.522 0.000 1.192 179 S CA -0.725 57.133 58.200 -0.569 0.000 1.070 179 S CB 0.815 63.334 63.200 -1.135 0.000 1.004 179 S HN 0.393 nan 8.310 nan 0.000 0.493 180 R N 1.519 121.855 120.500 -0.273 0.000 2.575 180 R HA 0.476 4.815 4.340 -0.000 0.000 0.293 180 R C -1.605 174.851 176.300 0.259 0.000 0.983 180 R CA -0.350 55.766 56.100 0.028 0.000 0.887 180 R CB 1.154 31.487 30.300 0.055 0.000 1.184 180 R HN 0.607 nan 8.270 nan 0.000 0.445 181 F N 1.688 121.810 119.950 0.287 0.000 2.426 181 F HA 0.614 5.140 4.527 -0.000 0.000 0.348 181 F C 0.111 176.027 175.800 0.194 0.000 1.124 181 F CA 0.084 58.277 58.000 0.321 0.000 1.008 181 F CB 1.588 40.849 39.000 0.435 0.000 1.139 181 F HN 0.435 nan 8.300 nan 0.000 0.452 182 T N 3.028 117.482 114.554 -0.167 0.000 2.618 182 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 182 T C -1.740 172.819 174.700 -0.236 0.000 1.027 182 T CA -0.295 61.682 62.100 -0.206 0.000 1.063 182 T CB 1.342 70.128 68.868 -0.137 0.000 1.440 182 T HN 0.733 nan 8.240 nan 0.000 0.505 183 D N -0.893 119.396 120.400 -0.185 0.000 2.851 183 D HA 0.257 4.897 4.640 -0.000 0.000 0.339 183 D C -0.171 176.082 176.300 -0.079 0.000 1.347 183 D CA -0.271 53.668 54.000 -0.101 0.000 0.888 183 D CB -0.250 40.575 40.800 0.042 0.000 1.431 183 D HN 0.522 nan 8.370 nan 0.000 0.509 184 D N -1.314 119.060 120.400 -0.043 0.000 2.363 184 D HA -0.024 4.616 4.640 -0.000 0.000 0.220 184 D C 0.242 176.522 176.300 -0.033 0.000 0.994 184 D CA 0.513 54.490 54.000 -0.039 0.000 0.890 184 D CB -0.250 40.533 40.800 -0.029 0.000 0.906 184 D HN 0.262 nan 8.370 nan 0.000 0.530 185 D N 0.616 120.997 120.400 -0.031 0.000 2.328 185 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 185 D C 0.339 176.606 176.300 -0.055 0.000 1.066 185 D CA 0.080 54.062 54.000 -0.031 0.000 0.861 185 D CB 0.162 40.955 40.800 -0.011 0.000 0.912 185 D HN -0.019 nan 8.370 nan 0.000 0.521 186 K N -0.151 120.201 120.400 -0.081 0.000 3.069 186 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 186 K C -0.305 176.217 176.600 -0.130 0.000 1.082 186 K CA 0.415 56.645 56.287 -0.095 0.000 0.782 186 K CB -3.143 29.323 32.500 -0.057 0.000 1.230 186 K HN 0.168 nan 8.250 nan 0.000 0.488 187 T N 1.652 116.080 114.554 -0.211 0.000 2.902 187 T HA 0.018 4.368 4.350 -0.000 0.000 0.301 187 T C 0.432 174.906 174.700 -0.376 0.000 1.012 187 T CA -0.224 61.698 62.100 -0.296 0.000 1.151 187 T CB 0.769 69.396 68.868 -0.401 0.000 0.946 187 T HN 0.070 nan 8.240 nan 0.000 0.542 188 D N 1.603 121.904 120.400 -0.165 0.000 2.508 188 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 188 D C 1.132 177.465 176.300 0.054 0.000 1.171 188 D CA -0.190 53.789 54.000 -0.035 0.000 1.006 188 D CB 0.051 40.873 40.800 0.036 0.000 1.073 188 D HN 0.502 nan 8.370 nan 0.000 0.513 189 H N 2.056 121.233 119.070 0.178 0.000 2.357 189 H HA 0.129 4.684 4.556 -0.000 0.000 0.301 189 H C 0.340 175.827 175.328 0.265 0.000 1.082 189 H CA 0.640 56.822 56.048 0.222 0.000 1.342 189 H CB 0.357 30.292 29.762 0.290 0.000 1.389 189 H HN 0.291 nan 8.280 nan 0.000 0.511 190 L N -0.484 121.025 121.223 0.477 0.000 2.643 190 L HA 0.291 4.630 4.340 -0.000 0.000 0.256 190 L C -1.208 176.032 176.870 0.616 0.000 0.931 190 L CA -0.245 54.883 54.840 0.479 0.000 0.895 190 L CB 2.186 44.491 42.059 0.409 0.000 1.430 190 L HN -0.181 nan 8.230 nan 0.000 0.419 191 S N 2.973 118.990 115.700 0.528 0.000 2.502 191 S HA 0.867 5.337 4.470 -0.000 0.000 0.304 191 S C -1.627 173.334 174.600 0.601 0.000 1.097 191 S CA -0.428 58.027 58.200 0.424 0.000 1.045 191 S CB 1.119 64.454 63.200 0.225 0.000 1.019 191 S HN 0.636 nan 8.310 nan 0.000 0.481 192 W N 1.490 122.959 121.300 0.282 0.000 3.074 192 W HA 0.778 5.438 4.660 -0.000 0.000 0.332 192 W C -1.397 175.359 176.519 0.394 0.000 1.253 192 W CA -0.806 56.738 57.345 0.331 0.000 1.180 192 W CB 0.730 30.437 29.460 0.411 0.000 1.445 192 W HN 0.553 nan 8.180 nan 0.000 0.573 193 E N 2.312 122.848 120.200 0.561 0.000 2.222 193 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 193 E C -0.995 175.997 176.600 0.653 0.000 0.884 193 E CA -0.766 55.877 56.400 0.405 0.000 0.764 193 E CB 1.753 31.572 29.700 0.199 0.000 1.169 193 E HN 0.600 nan 8.360 nan 0.000 0.413 194 W N 2.233 123.680 121.300 0.245 0.000 2.959 194 W HA 0.516 5.176 4.660 -0.000 0.000 0.358 194 W C -1.620 174.978 176.519 0.131 0.000 1.228 194 W CA -0.824 56.648 57.345 0.211 0.000 1.183 194 W CB 0.362 29.944 29.460 0.203 0.000 1.467 194 W HN 0.324 nan 8.180 nan 0.000 0.578 195 N N 1.101 119.929 118.700 0.212 0.000 2.240 195 N HA 0.665 5.405 4.740 -0.000 0.000 0.302 195 N C -1.891 173.718 175.510 0.166 0.000 1.106 195 N CA -0.585 52.501 53.050 0.060 0.000 0.778 195 N CB 2.865 41.395 38.487 0.071 0.000 1.431 195 N HN 0.379 nan 8.380 nan 0.000 0.479 196 L N 0.795 122.083 121.223 0.109 0.000 2.408 196 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 196 L C -0.815 176.168 176.870 0.189 0.000 0.986 196 L CA -0.161 54.791 54.840 0.187 0.000 0.820 196 L CB 1.976 44.075 42.059 0.065 0.000 1.303 196 L HN 0.512 nan 8.230 nan 0.000 0.411 197 T N 5.560 120.218 114.554 0.172 0.000 2.840 197 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 197 T C -0.486 174.270 174.700 0.092 0.000 0.991 197 T CA -0.355 61.834 62.100 0.147 0.000 0.964 197 T CB 1.121 70.055 68.868 0.110 0.000 0.954 197 T HN 0.244 nan 8.240 nan 0.000 0.438 198 I N 3.841 124.475 120.570 0.106 0.000 2.315 198 I HA 0.438 4.607 4.170 -0.000 0.000 0.291 198 I C 0.435 176.550 176.117 -0.004 0.000 1.006 198 I CA -0.545 60.766 61.300 0.018 0.000 1.265 198 I CB 0.614 38.645 38.000 0.052 0.000 1.387 198 I HN 0.513 nan 8.210 nan 0.000 0.475 199 K N 4.899 125.248 120.400 -0.086 0.000 2.400 199 K HA 0.415 4.735 4.320 -0.000 0.000 0.246 199 K C 0.809 177.325 176.600 -0.140 0.000 0.995 199 K CA -0.852 55.382 56.287 -0.089 0.000 0.840 199 K CB 2.460 34.916 32.500 -0.074 0.000 1.293 199 K HN 0.381 nan 8.250 nan 0.000 0.445 200 K N -0.113 120.230 120.400 -0.095 0.000 2.148 200 K HA 0.013 4.332 4.320 -0.000 0.000 0.204 200 K C -0.020 176.493 176.600 -0.145 0.000 1.050 200 K CA 1.081 57.309 56.287 -0.099 0.000 0.942 200 K CB 0.107 32.577 32.500 -0.050 0.000 0.724 200 K HN 0.374 nan 8.250 nan 0.000 0.446 201 D N -0.857 119.455 120.400 -0.147 0.000 2.581 201 D HA 0.194 4.834 4.640 -0.000 0.000 0.232 201 D C -0.671 175.534 176.300 -0.159 0.000 1.143 201 D CA -0.677 53.242 54.000 -0.136 0.000 0.881 201 D CB 0.966 41.761 40.800 -0.009 0.000 1.500 201 D HN -0.052 nan 8.370 nan 0.000 0.458 202 W N 0.000 121.316 121.300 0.027 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 202 W CA 0.000 57.362 57.345 0.029 0.000 1.226 202 W CB 0.000 29.474 29.460 0.023 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535