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 1x10_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MALEAVKVAI DATA SEQUENCE EVALEELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.126 122.559 120.400 0.056 0.000 2.378 2 K HA 0.869 5.196 4.320 0.012 0.000 0.252 2 K C -1.066 175.587 176.600 0.089 0.000 0.931 2 K CA -0.859 55.508 56.287 0.133 0.000 0.794 2 K CB 3.254 35.816 32.500 0.102 0.000 1.181 2 K HN 0.414 nan 8.250 nan 0.000 0.425 3 V N 3.548 123.553 119.914 0.153 0.000 2.540 3 V HA 0.365 4.492 4.120 0.012 0.000 0.302 3 V C -1.002 175.162 176.094 0.117 0.000 1.035 3 V CA -0.989 61.355 62.300 0.073 0.000 0.873 3 V CB 1.658 33.496 31.823 0.026 0.000 0.992 3 V HN 0.556 nan 8.190 nan 0.000 0.428 4 L N 6.570 127.792 121.223 -0.002 0.000 2.313 4 L HA 0.773 5.120 4.340 0.012 0.000 0.283 4 L C -0.677 176.120 176.870 -0.122 0.000 1.013 4 L CA 0.066 54.891 54.840 -0.025 0.000 0.816 4 L CB 1.691 43.697 42.059 -0.089 0.000 1.236 4 L HN 0.435 nan 8.230 nan 0.000 0.419 5 V N 3.873 123.736 119.914 -0.086 0.000 2.495 5 V HA 0.709 4.836 4.120 0.012 0.000 0.298 5 V C 0.081 176.099 176.094 -0.127 0.000 1.031 5 V CA -0.199 62.011 62.300 -0.150 0.000 0.871 5 V CB 1.940 33.700 31.823 -0.105 0.000 0.988 5 V HN 0.922 nan 8.190 nan 0.000 0.432 6 T N 1.390 115.839 114.554 -0.174 0.000 2.924 6 T HA 0.916 5.273 4.350 0.012 0.000 0.291 6 T C -0.065 174.506 174.700 -0.215 0.000 1.045 6 T CA -0.330 61.680 62.100 -0.150 0.000 1.015 6 T CB 2.148 70.962 68.868 -0.091 0.000 1.103 6 T HN 0.992 nan 8.240 nan 0.000 0.496 7 G N 0.140 108.810 108.800 -0.217 0.000 2.798 7 G HA2 0.725 4.692 3.960 0.012 0.000 0.286 7 G HA3 0.725 4.692 3.960 0.012 0.000 0.286 7 G C -1.839 172.918 174.900 -0.240 0.000 1.389 7 G CA -1.065 43.944 45.100 -0.151 0.000 0.894 7 G HN 0.640 nan 8.290 nan 0.000 0.488 8 F N 0.009 120.015 119.950 0.093 0.000 2.579 8 F HA 0.415 4.949 4.527 0.012 0.000 0.324 8 F C 0.829 176.708 175.800 0.133 0.000 1.058 8 F CA -0.804 57.253 58.000 0.096 0.000 0.944 8 F CB 2.166 41.220 39.000 0.090 0.000 1.245 8 F HN 0.677 nan 8.300 nan 0.000 0.477 9 E N 1.663 122.079 120.200 0.361 0.000 2.376 9 E HA 0.356 4.713 4.350 0.012 0.000 0.254 9 E C -2.736 174.060 176.600 0.326 0.000 1.213 9 E CA -1.901 54.653 56.400 0.257 0.000 0.945 9 E CB -0.051 29.761 29.700 0.188 0.000 1.057 9 E HN 0.140 nan 8.360 nan 0.000 0.479 10 P HA 0.091 nan 4.420 nan 0.000 0.269 10 P C -1.057 176.424 177.300 0.302 0.000 1.215 10 P CA 0.180 63.409 63.100 0.215 0.000 0.780 10 P CB 0.150 31.913 31.700 0.105 0.000 0.898 11 F N -2.986 117.014 119.950 0.083 0.000 2.741 11 F HA 0.639 5.173 4.527 0.011 0.000 0.313 11 F C 0.702 176.546 175.800 0.074 0.000 1.153 11 F CA -0.577 57.466 58.000 0.072 0.000 0.931 11 F CB 0.410 39.453 39.000 0.072 0.000 1.335 11 F HN 0.537 nan 8.300 nan 0.000 0.460 12 G N 0.271 109.152 108.800 0.136 0.000 2.258 12 G HA2 0.221 4.188 3.960 0.012 0.000 0.274 12 G HA3 0.221 4.188 3.960 0.012 0.000 0.274 12 G C 1.273 176.131 174.900 -0.070 0.000 1.021 12 G CA 1.254 46.356 45.100 0.003 0.000 0.798 12 G HN 2.758 nan 8.290 nan 0.000 0.507 13 G N -1.787 106.990 108.800 -0.039 0.000 2.217 13 G HA2 -0.247 3.720 3.960 0.012 0.000 0.246 13 G HA3 -0.247 3.720 3.960 0.012 0.000 0.246 13 G C 0.257 175.123 174.900 -0.057 0.000 0.990 13 G CA 0.710 45.789 45.100 -0.035 0.000 0.627 13 G HN 0.910 nan 8.290 nan 0.000 0.522 14 E N 0.469 120.601 120.200 -0.113 0.000 2.392 14 E HA 0.347 4.705 4.350 0.012 0.000 0.264 14 E C 1.146 177.720 176.600 -0.043 0.000 1.024 14 E CA -0.030 56.314 56.400 -0.093 0.000 0.903 14 E CB 0.877 30.486 29.700 -0.151 0.000 0.963 14 E HN 0.229 nan 8.360 nan 0.000 0.432 15 K N 1.144 121.529 120.400 -0.024 0.000 2.228 15 K HA 0.131 4.458 4.320 0.012 0.000 0.202 15 K C 0.915 177.523 176.600 0.013 0.000 1.051 15 K CA 0.523 56.808 56.287 -0.004 0.000 0.960 15 K CB -0.055 32.439 32.500 -0.009 0.000 0.743 15 K HN 0.549 nan 8.250 nan 0.000 0.458 16 I N -3.589 116.993 120.570 0.019 0.000 3.074 16 I HA 0.493 4.670 4.170 0.012 0.000 0.310 16 I C -1.398 174.769 176.117 0.083 0.000 1.153 16 I CA -1.146 60.183 61.300 0.048 0.000 0.993 16 I CB 2.360 40.382 38.000 0.037 0.000 1.237 16 I HN -0.283 nan 8.210 nan 0.000 0.443 17 N N 3.773 122.550 118.700 0.130 0.000 2.519 17 N HA 0.397 5.144 4.740 0.012 0.000 0.286 17 N C -2.224 173.405 175.510 0.198 0.000 1.079 17 N CA -2.064 51.107 53.050 0.202 0.000 0.878 17 N CB 2.545 41.207 38.487 0.292 0.000 1.375 17 N HN 0.464 nan 8.380 nan 0.000 0.514 18 P HA -0.137 nan 4.420 nan 0.000 0.221 18 P C 1.067 178.540 177.300 0.289 0.000 1.145 18 P CA 1.361 64.621 63.100 0.266 0.000 0.795 18 P CB 0.064 31.955 31.700 0.318 0.000 0.775 19 T N -2.733 111.968 114.554 0.244 0.000 2.995 19 T HA -0.122 4.236 4.350 0.012 0.000 0.269 19 T C 1.890 176.681 174.700 0.152 0.000 1.091 19 T CA 0.955 63.169 62.100 0.190 0.000 1.128 19 T CB -0.674 68.312 68.868 0.197 0.000 0.891 19 T HN 0.234 nan 8.240 nan 0.000 0.492 20 E N 1.131 121.431 120.200 0.166 0.000 2.072 20 E HA -0.135 4.222 4.350 0.012 0.000 0.191 20 E C 2.531 179.191 176.600 0.099 0.000 0.985 20 E CA 0.665 57.136 56.400 0.118 0.000 0.801 20 E CB -0.068 29.704 29.700 0.121 0.000 0.750 20 E HN 0.488 nan 8.360 nan 0.000 0.452 21 R N 0.165 120.737 120.500 0.119 0.000 2.092 21 R HA -0.064 4.283 4.340 0.012 0.000 0.231 21 R C 2.519 178.947 176.300 0.214 0.000 1.119 21 R CA 1.414 57.575 56.100 0.102 0.000 0.970 21 R CB -0.264 30.005 30.300 -0.052 0.000 0.864 21 R HN 0.315 nan 8.270 nan 0.000 0.440 22 I N 0.540 121.278 120.570 0.280 0.000 2.163 22 I HA -0.303 3.874 4.170 0.012 0.000 0.243 22 I C 2.613 178.776 176.117 0.078 0.000 1.085 22 I CA 1.374 62.781 61.300 0.179 0.000 1.347 22 I CB -0.472 37.575 38.000 0.078 0.000 1.044 22 I HN 0.212 nan 8.210 nan 0.000 0.408 23 A N 0.900 123.751 122.820 0.050 0.000 1.883 23 A HA -0.242 4.085 4.320 0.012 0.000 0.217 23 A C 2.322 179.919 177.584 0.021 0.000 1.186 23 A CA 1.799 53.842 52.037 0.011 0.000 0.624 23 A CB -0.505 18.491 19.000 -0.006 0.000 0.822 23 A HN 0.339 nan 8.150 nan 0.000 0.444 24 K N -0.677 119.745 120.400 0.038 0.000 2.097 24 K HA -0.131 4.196 4.320 0.012 0.000 0.205 24 K C 1.430 178.048 176.600 0.029 0.000 1.050 24 K CA 1.374 57.678 56.287 0.029 0.000 0.938 24 K CB -0.217 32.300 32.500 0.029 0.000 0.718 24 K HN 0.369 nan 8.250 nan 0.000 0.442 25 D N 0.830 121.264 120.400 0.058 0.000 2.183 25 D HA -0.070 4.577 4.640 0.012 0.000 0.203 25 D C 1.702 178.016 176.300 0.023 0.000 0.969 25 D CA 0.909 54.946 54.000 0.061 0.000 0.842 25 D CB 0.085 40.967 40.800 0.136 0.000 0.957 25 D HN 0.126 nan 8.370 nan 0.000 0.484 26 L N 0.146 121.375 121.223 0.010 0.000 2.446 26 L HA 0.046 4.393 4.340 0.012 0.000 0.219 26 L C 0.554 177.399 176.870 -0.042 0.000 1.116 26 L CA -0.163 54.665 54.840 -0.021 0.000 0.844 26 L CB -0.020 42.021 42.059 -0.029 0.000 0.970 26 L HN -0.146 nan 8.230 nan 0.000 0.457 27 D N 0.507 120.887 120.400 -0.034 0.000 2.458 27 D HA 0.221 4.868 4.640 0.012 0.000 0.243 27 D C 1.250 177.487 176.300 -0.105 0.000 1.146 27 D CA 1.367 55.332 54.000 -0.060 0.000 0.877 27 D CB 0.888 41.672 40.800 -0.027 0.000 1.176 27 D HN 0.272 nan 8.370 nan 0.000 0.461 28 G N 2.950 111.630 108.800 -0.199 0.000 2.205 28 G HA2 -0.277 3.690 3.960 0.012 0.000 0.261 28 G HA3 -0.277 3.690 3.960 0.012 0.000 0.261 28 G C 0.775 175.571 174.900 -0.174 0.000 0.980 28 G CA 0.440 45.407 45.100 -0.221 0.000 0.632 28 G HN 0.807 nan 8.290 nan 0.000 0.533 29 I N -1.834 118.655 120.570 -0.134 0.000 3.079 29 I HA 0.764 4.941 4.170 0.012 0.000 0.295 29 I C 0.076 176.127 176.117 -0.109 0.000 1.094 29 I CA -0.666 60.575 61.300 -0.098 0.000 1.295 29 I CB 0.843 38.804 38.000 -0.066 0.000 1.443 29 I HN -0.002 nan 8.210 nan 0.000 0.607 30 K N 4.320 124.672 120.400 -0.079 0.000 2.427 30 K HA 0.610 4.937 4.320 0.012 0.000 0.252 30 K C -1.352 175.220 176.600 -0.048 0.000 0.931 30 K CA -0.556 55.689 56.287 -0.069 0.000 0.793 30 K CB 2.608 35.068 32.500 -0.066 0.000 1.211 30 K HN 0.542 nan 8.250 nan 0.000 0.426 31 I N 2.885 123.431 120.570 -0.040 0.000 2.390 31 I HA 0.264 4.441 4.170 0.012 0.000 0.283 31 I C 0.816 176.918 176.117 -0.026 0.000 1.016 31 I CA 0.017 61.298 61.300 -0.031 0.000 1.151 31 I CB 1.083 39.065 38.000 -0.030 0.000 1.293 31 I HN 0.993 nan 8.210 nan 0.000 0.458 32 G N 5.952 114.738 108.800 -0.023 0.000 2.556 32 G HA2 -0.267 3.700 3.960 0.012 0.000 0.283 32 G HA3 -0.267 3.700 3.960 0.012 0.000 0.283 32 G C 0.326 175.214 174.900 -0.021 0.000 1.177 32 G CA 0.226 45.314 45.100 -0.019 0.000 0.978 32 G HN 0.585 nan 8.290 nan 0.000 0.554 33 D N 2.017 122.407 120.400 -0.017 0.000 2.402 33 D HA 0.486 5.133 4.640 0.012 0.000 0.216 33 D C 1.116 177.408 176.300 -0.014 0.000 1.128 33 D CA 0.777 54.767 54.000 -0.016 0.000 0.833 33 D CB 0.316 41.109 40.800 -0.012 0.000 0.971 33 D HN 0.786 nan 8.370 nan 0.000 0.503 34 A N 0.868 123.679 122.820 -0.014 0.000 2.363 34 A HA 0.336 4.663 4.320 0.012 0.000 0.270 34 A C 0.224 177.797 177.584 -0.018 0.000 1.121 34 A CA -0.264 51.770 52.037 -0.004 0.000 0.800 34 A CB 0.916 19.914 19.000 -0.003 0.000 1.052 34 A HN -0.043 nan 8.150 nan 0.000 0.493 35 Q N 1.685 121.487 119.800 0.004 0.000 2.257 35 Q HA 0.530 4.877 4.340 0.012 0.000 0.255 35 Q C -1.100 174.866 176.000 -0.056 0.000 0.920 35 Q CA -0.084 55.674 55.803 -0.074 0.000 0.927 35 Q CB 1.356 30.048 28.738 -0.077 0.000 1.229 35 Q HN 0.482 nan 8.270 nan 0.000 0.433 36 V N 5.393 125.195 119.914 -0.188 0.000 2.435 36 V HA 0.521 4.648 4.120 0.012 0.000 0.290 36 V C -0.791 175.148 176.094 -0.257 0.000 1.030 36 V CA -0.542 61.702 62.300 -0.094 0.000 0.881 36 V CB 0.825 32.603 31.823 -0.075 0.000 0.983 36 V HN 0.651 nan 8.190 nan 0.000 0.445 37 F N 2.149 122.068 119.950 -0.053 0.000 2.482 37 F HA 0.757 5.291 4.527 0.012 0.000 0.331 37 F C 0.724 176.489 175.800 -0.058 0.000 1.115 37 F CA -0.697 57.274 58.000 -0.049 0.000 0.955 37 F CB 2.059 41.031 39.000 -0.047 0.000 1.136 37 F HN 0.548 nan 8.300 nan 0.000 0.452 38 G N 3.629 112.484 108.800 0.092 0.000 2.478 38 G HA2 0.712 4.679 3.960 0.012 0.000 0.317 38 G HA3 0.712 4.679 3.960 0.012 0.000 0.317 38 G C -0.896 174.025 174.900 0.034 0.000 1.259 38 G CA -0.723 44.397 45.100 0.034 0.000 0.933 38 G HN 0.373 nan 8.290 nan 0.000 0.478 39 R N 1.363 121.866 120.500 0.005 0.000 2.744 39 R HA 0.519 4.866 4.340 0.012 0.000 0.279 39 R C -1.077 175.198 176.300 -0.042 0.000 0.977 39 R CA -0.799 55.298 56.100 -0.005 0.000 0.906 39 R CB 2.290 32.588 30.300 -0.004 0.000 1.197 39 R HN 0.347 nan 8.270 nan 0.000 0.463 40 V N 3.933 123.830 119.914 -0.028 0.000 2.472 40 V HA 0.475 4.602 4.120 0.012 0.000 0.290 40 V C 0.355 176.417 176.094 -0.054 0.000 1.037 40 V CA -0.720 61.557 62.300 -0.039 0.000 0.908 40 V CB 1.575 33.407 31.823 0.015 0.000 0.985 40 V HN 0.456 nan 8.190 nan 0.000 0.454 41 L N 6.701 127.850 121.223 -0.124 0.000 2.331 41 L HA 0.582 4.929 4.340 0.012 0.000 0.275 41 L C -2.277 174.662 176.870 0.116 0.000 1.022 41 L CA -1.872 52.919 54.840 -0.082 0.000 0.812 41 L CB 2.462 44.338 42.059 -0.304 0.000 1.257 41 L HN 0.423 nan 8.230 nan 0.000 0.435 42 P HA 0.077 nan 4.420 nan 0.000 0.277 42 P C -0.496 176.890 177.300 0.143 0.000 1.240 42 P CA -0.328 62.851 63.100 0.130 0.000 0.798 42 P CB 1.605 33.344 31.700 0.065 0.000 0.979 43 V N 3.272 123.202 119.914 0.027 0.000 2.056 43 V HA 0.127 4.254 4.120 0.012 0.000 0.267 43 V C 0.266 176.153 176.094 -0.346 0.000 1.535 43 V CA 0.058 62.192 62.300 -0.277 0.000 1.475 43 V CB -0.157 31.477 31.823 -0.316 0.000 1.441 43 V HN 0.272 nan 8.190 nan 0.000 0.500 44 V N 2.518 122.235 119.914 -0.329 0.000 2.711 44 V HA 0.449 4.576 4.120 0.012 0.000 0.304 44 V C -0.347 175.545 176.094 -0.335 0.000 1.097 44 V CA -0.894 61.233 62.300 -0.289 0.000 0.906 44 V CB 1.998 33.771 31.823 -0.082 0.000 1.015 44 V HN 0.434 nan 8.190 nan 0.000 0.427 45 F N 3.198 122.969 119.950 -0.298 0.000 2.553 45 F HA 0.487 5.020 4.527 0.011 0.000 0.356 45 F C 1.632 177.355 175.800 -0.129 0.000 1.142 45 F CA 2.149 59.887 58.000 -0.436 0.000 1.322 45 F CB 0.830 39.540 39.000 -0.484 0.000 1.126 45 F HN 0.856 nan 8.300 nan 0.000 0.599 46 G N 1.957 110.906 108.800 0.249 0.000 4.526 46 G HA2 -0.436 3.531 3.960 0.012 0.000 0.217 46 G HA3 -0.436 3.531 3.960 0.012 0.000 0.217 46 G C 1.339 176.348 174.900 0.183 0.000 1.428 46 G CA 0.476 45.715 45.100 0.231 0.000 0.928 46 G HN 0.650 nan 8.290 nan 0.000 0.639 47 K N 1.364 121.833 120.400 0.115 0.000 2.063 47 K HA 0.141 4.469 4.320 0.012 0.000 0.208 47 K C 2.926 179.587 176.600 0.102 0.000 1.048 47 K CA 2.306 58.644 56.287 0.085 0.000 0.928 47 K CB -0.456 32.075 32.500 0.052 0.000 0.713 47 K HN 0.809 nan 8.250 nan 0.000 0.442 48 A N 1.327 124.228 122.820 0.135 0.000 1.933 48 A HA -0.215 4.112 4.320 0.012 0.000 0.218 48 A C 2.027 179.709 177.584 0.162 0.000 1.175 48 A CA 1.854 53.990 52.037 0.166 0.000 0.628 48 A CB -0.466 18.676 19.000 0.237 0.000 0.814 48 A HN 0.395 nan 8.150 nan 0.000 0.444 49 K N -0.160 120.380 120.400 0.234 0.000 2.057 49 K HA -0.171 4.156 4.320 0.012 0.000 0.206 49 K C 1.907 178.535 176.600 0.047 0.000 1.050 49 K CA 1.558 57.894 56.287 0.083 0.000 0.935 49 K CB -0.185 32.376 32.500 0.102 0.000 0.715 49 K HN 0.632 nan 8.250 nan 0.000 0.439 50 E N 0.095 120.339 120.200 0.073 0.000 2.038 50 E HA -0.198 4.160 4.350 0.012 0.000 0.195 50 E C 2.013 178.628 176.600 0.025 0.000 1.000 50 E CA 1.716 58.145 56.400 0.047 0.000 0.803 50 E CB -0.084 29.648 29.700 0.053 0.000 0.750 50 E HN 0.099 nan 8.360 nan 0.000 0.448 51 V N 1.980 121.910 119.914 0.026 0.000 2.343 51 V HA -0.260 3.867 4.120 0.012 0.000 0.247 51 V C 2.366 178.448 176.094 -0.021 0.000 1.051 51 V CA 1.439 63.743 62.300 0.006 0.000 1.036 51 V CB -0.525 31.305 31.823 0.011 0.000 0.654 51 V HN 0.325 nan 8.190 nan 0.000 0.451 52 L N -0.112 121.091 121.223 -0.033 0.000 1.989 52 L HA -0.186 4.161 4.340 0.012 0.000 0.211 52 L C 2.903 179.712 176.870 -0.102 0.000 1.071 52 L CA 1.942 56.734 54.840 -0.080 0.000 0.749 52 L CB -0.442 41.548 42.059 -0.115 0.000 0.890 52 L HN 0.373 nan 8.230 nan 0.000 0.431 53 E N 0.433 120.588 120.200 -0.076 0.000 2.058 53 E HA -0.262 4.095 4.350 0.012 0.000 0.194 53 E C 2.070 178.644 176.600 -0.043 0.000 0.997 53 E CA 1.454 57.814 56.400 -0.067 0.000 0.801 53 E CB -0.262 29.444 29.700 0.011 0.000 0.746 53 E HN 0.556 nan 8.360 nan 0.000 0.450 54 K N 0.180 120.569 120.400 -0.018 0.000 2.063 54 K HA -0.085 4.242 4.320 0.012 0.000 0.208 54 K C 2.325 178.907 176.600 -0.029 0.000 1.048 54 K CA 1.683 57.965 56.287 -0.008 0.000 0.928 54 K CB -0.295 32.205 32.500 -0.001 0.000 0.713 54 K HN 0.063 nan 8.250 nan 0.000 0.442 55 T N 2.101 116.627 114.554 -0.047 0.000 2.708 55 T HA -0.106 4.252 4.350 0.012 0.000 0.266 55 T C 1.905 176.551 174.700 -0.089 0.000 1.037 55 T CA 1.079 63.140 62.100 -0.065 0.000 1.146 55 T CB -0.228 68.604 68.868 -0.059 0.000 0.865 55 T HN 0.103 nan 8.240 nan 0.000 0.435 56 L N 0.632 121.789 121.223 -0.110 0.000 2.046 56 L HA -0.117 4.231 4.340 0.012 0.000 0.208 56 L C 2.814 179.723 176.870 0.066 0.000 1.077 56 L CA 1.558 56.334 54.840 -0.106 0.000 0.747 56 L CB -0.484 41.313 42.059 -0.437 0.000 0.896 56 L HN 0.366 nan 8.230 nan 0.000 0.432 57 E N 0.110 120.349 120.200 0.065 0.000 2.107 57 E HA -0.255 4.102 4.350 0.012 0.000 0.191 57 E C 2.085 178.688 176.600 0.006 0.000 0.982 57 E CA 0.978 57.459 56.400 0.136 0.000 0.809 57 E CB 0.109 29.881 29.700 0.120 0.000 0.756 57 E HN 0.438 nan 8.360 nan 0.000 0.459 58 E N 0.360 120.536 120.200 -0.039 0.000 2.028 58 E HA -0.179 4.179 4.350 0.012 0.000 0.191 58 E C 2.055 178.559 176.600 -0.161 0.000 0.988 58 E CA 1.347 57.699 56.400 -0.080 0.000 0.799 58 E CB -0.017 29.640 29.700 -0.071 0.000 0.755 58 E HN 0.371 nan 8.360 nan 0.000 0.447 59 I N 0.180 120.610 120.570 -0.234 0.000 2.585 59 I HA -0.066 4.111 4.170 0.012 0.000 0.254 59 I C 0.379 176.284 176.117 -0.353 0.000 1.129 59 I CA 0.281 61.330 61.300 -0.420 0.000 1.455 59 I CB 0.062 37.680 38.000 -0.636 0.000 1.111 59 I HN -0.013 nan 8.210 nan 0.000 0.433 60 K N 0.482 120.732 120.400 -0.251 0.000 3.653 60 K HA -0.151 4.176 4.320 0.012 0.000 0.275 60 K C -2.380 174.066 176.600 -0.257 0.000 0.962 60 K CA -0.305 55.750 56.287 -0.387 0.000 0.773 60 K CB -1.629 30.482 32.500 -0.647 0.000 1.463 60 K HN 0.244 nan 8.250 nan 0.000 0.450 61 P HA 0.027 nan 4.420 nan 0.000 0.272 61 P C 0.296 177.598 177.300 0.003 0.000 1.223 61 P CA -0.240 62.813 63.100 -0.079 0.000 0.784 61 P CB 0.592 32.247 31.700 -0.075 0.000 0.923 62 D N 0.680 121.075 120.400 -0.008 0.000 2.240 62 D HA 0.085 4.732 4.640 0.012 0.000 0.206 62 D C 0.629 176.935 176.300 0.010 0.000 0.963 62 D CA 1.253 55.260 54.000 0.012 0.000 0.863 62 D CB 0.422 41.222 40.800 -0.000 0.000 0.973 62 D HN 0.321 nan 8.370 nan 0.000 0.501 63 I N 0.462 121.025 120.570 -0.011 0.000 2.533 63 I HA 0.417 4.594 4.170 0.012 0.000 0.290 63 I C -0.933 175.136 176.117 -0.080 0.000 1.056 63 I CA -0.877 60.401 61.300 -0.037 0.000 1.057 63 I CB 2.454 40.431 38.000 -0.039 0.000 1.240 63 I HN -0.248 nan 8.210 nan 0.000 0.423 64 A N 7.559 130.303 122.820 -0.128 0.000 2.335 64 A HA 0.831 5.158 4.320 0.012 0.000 0.304 64 A C -0.863 176.475 177.584 -0.411 0.000 1.118 64 A CA -0.361 51.508 52.037 -0.280 0.000 0.757 64 A CB 0.769 19.631 19.000 -0.230 0.000 1.188 64 A HN 0.667 nan 8.150 nan 0.000 0.460 65 I N 4.380 124.655 120.570 -0.491 0.000 2.420 65 I HA 0.264 4.442 4.170 0.012 0.000 0.282 65 I C -0.673 175.087 176.117 -0.596 0.000 1.019 65 I CA -0.509 60.530 61.300 -0.435 0.000 1.130 65 I CB 1.140 38.987 38.000 -0.256 0.000 1.262 65 I HN 0.627 nan 8.210 nan 0.000 0.454 66 H N 5.752 124.611 119.070 -0.352 0.000 2.562 66 H HA 0.472 5.035 4.556 0.012 0.000 0.314 66 H C -0.444 174.191 175.328 -1.155 0.000 1.079 66 H CA -0.456 55.249 56.048 -0.570 0.000 1.349 66 H CB 2.015 31.579 29.762 -0.330 0.000 1.432 66 H HN 0.190 nan 8.280 nan 0.000 0.479 67 V N 2.145 121.613 119.914 -0.743 0.000 2.628 67 V HA 0.718 4.845 4.120 0.012 0.000 0.306 67 V C 0.662 176.610 176.094 -0.244 0.000 1.045 67 V CA -0.758 61.158 62.300 -0.639 0.000 0.905 67 V CB 2.043 33.707 31.823 -0.265 0.000 0.997 67 V HN 0.962 nan 8.190 nan 0.000 0.436 68 G N 1.982 110.812 108.800 0.051 0.000 2.690 68 G HA2 0.603 4.570 3.960 0.012 0.000 0.291 68 G HA3 0.603 4.570 3.960 0.012 0.000 0.291 68 G C -1.759 173.456 174.900 0.526 0.000 1.403 68 G CA -0.742 44.688 45.100 0.550 0.000 0.864 68 G HN 0.658 nan 8.290 nan 0.000 0.480 69 L N 0.904 122.446 121.223 0.532 0.000 2.305 69 L HA 0.667 5.015 4.340 0.012 0.000 0.281 69 L C 0.139 177.232 176.870 0.372 0.000 1.085 69 L CA -0.701 54.381 54.840 0.403 0.000 0.813 69 L CB 1.414 43.697 42.059 0.372 0.000 1.157 69 L HN 0.636 nan 8.230 nan 0.000 0.436 70 A N 6.869 129.780 122.820 0.152 0.000 2.664 70 A HA 0.564 4.891 4.320 0.012 0.000 0.338 70 A C -2.465 174.994 177.584 -0.208 0.000 1.280 70 A CA -1.432 50.560 52.037 -0.076 0.000 0.809 70 A CB 0.242 19.128 19.000 -0.191 0.000 1.114 70 A HN 0.518 nan 8.150 nan 0.000 0.479 71 P HA 0.232 nan 4.420 nan 0.000 0.261 71 P C 1.256 178.403 177.300 -0.255 0.000 1.183 71 P CA 2.202 64.890 63.100 -0.687 0.000 0.761 71 P CB 0.769 32.192 31.700 -0.461 0.000 0.785 72 G N 2.617 111.341 108.800 -0.127 0.000 2.284 72 G HA2 -0.254 3.713 3.960 0.012 0.000 0.230 72 G HA3 -0.254 3.713 3.960 0.012 0.000 0.230 72 G C 0.351 175.279 174.900 0.047 0.000 1.021 72 G CA -0.435 44.688 45.100 0.039 0.000 0.619 72 G HN 0.536 nan 8.290 nan 0.000 0.510 73 R N 1.099 121.614 120.500 0.026 0.000 2.543 73 R HA 0.480 4.827 4.340 0.012 0.000 0.277 73 R C 1.817 178.193 176.300 0.126 0.000 1.074 73 R CA 0.619 56.779 56.100 0.100 0.000 1.076 73 R CB 0.872 31.248 30.300 0.127 0.000 0.993 73 R HN 0.426 nan 8.270 nan 0.000 0.459 74 S N 0.589 116.378 115.700 0.149 0.000 2.548 74 S HA 0.291 4.768 4.470 0.012 0.000 0.215 74 S C 0.482 175.179 174.600 0.160 0.000 0.976 74 S CA 0.087 58.366 58.200 0.132 0.000 0.908 74 S CB 0.568 63.820 63.200 0.086 0.000 0.781 74 S HN 0.613 nan 8.310 nan 0.000 0.519 75 A N 0.753 123.718 122.820 0.242 0.000 2.583 75 A HA 0.666 4.994 4.320 0.012 0.000 0.289 75 A C -0.748 176.946 177.584 0.183 0.000 1.151 75 A CA -0.891 51.285 52.037 0.232 0.000 0.695 75 A CB 0.466 19.650 19.000 0.307 0.000 1.290 75 A HN 0.186 nan 8.150 nan 0.000 0.419 76 I N 2.191 122.828 120.570 0.111 0.000 2.710 76 I HA 0.225 4.403 4.170 0.012 0.000 0.286 76 I C 0.690 176.727 176.117 -0.135 0.000 1.181 76 I CA 0.820 62.137 61.300 0.028 0.000 1.430 76 I CB 0.274 38.291 38.000 0.028 0.000 1.367 76 I HN 0.685 nan 8.210 nan 0.000 0.577 77 S N 6.823 122.411 115.700 -0.187 0.000 2.532 77 S HA 0.720 5.198 4.470 0.012 0.000 0.299 77 S C -0.676 173.845 174.600 -0.132 0.000 1.105 77 S CA -0.868 57.065 58.200 -0.444 0.000 1.018 77 S CB 1.784 64.622 63.200 -0.603 0.000 1.021 77 S HN 0.367 nan 8.310 nan 0.000 0.483 78 I N 2.706 123.196 120.570 -0.134 0.000 2.312 78 I HA 0.299 4.476 4.170 0.012 0.000 0.290 78 I C -0.022 176.127 176.117 0.054 0.000 1.008 78 I CA -0.618 60.679 61.300 -0.006 0.000 1.226 78 I CB 1.119 39.105 38.000 -0.024 0.000 1.371 78 I HN 0.570 nan 8.210 nan 0.000 0.468 79 E N 6.149 126.438 120.200 0.149 0.000 2.324 79 E HA 0.057 4.414 4.350 0.012 0.000 0.271 79 E C 0.734 177.433 176.600 0.164 0.000 1.028 79 E CA 0.018 56.525 56.400 0.178 0.000 0.890 79 E CB 1.296 31.140 29.700 0.241 0.000 1.004 79 E HN 0.508 nan 8.360 nan 0.000 0.431 80 R N 3.248 123.847 120.500 0.165 0.000 2.127 80 R HA 0.189 4.537 4.340 0.012 0.000 0.217 80 R C 0.609 177.093 176.300 0.307 0.000 1.074 80 R CA 0.526 56.740 56.100 0.190 0.000 0.991 80 R CB 0.468 30.866 30.300 0.164 0.000 0.895 80 R HN 0.586 nan 8.270 nan 0.000 0.450 81 I N 0.039 120.769 120.570 0.267 0.000 2.722 81 I HA 0.440 4.617 4.170 0.012 0.000 0.295 81 I C -1.821 174.411 176.117 0.191 0.000 1.161 81 I CA -0.992 60.463 61.300 0.259 0.000 1.032 81 I CB 2.235 40.373 38.000 0.231 0.000 1.244 81 I HN 0.055 nan 8.210 nan 0.000 0.421 82 A N 6.783 129.728 122.820 0.208 0.000 2.318 82 A HA 0.726 5.053 4.320 0.012 0.000 0.324 82 A C -0.948 176.814 177.584 0.295 0.000 1.170 82 A CA -0.508 51.681 52.037 0.254 0.000 0.810 82 A CB 1.308 20.493 19.000 0.309 0.000 1.198 82 A HN 0.705 nan 8.150 nan 0.000 0.484 83 V N 0.695 120.728 119.914 0.198 0.000 2.513 83 V HA 0.504 4.632 4.120 0.012 0.000 0.299 83 V C 0.165 176.157 176.094 -0.170 0.000 1.035 83 V CA -0.982 61.355 62.300 0.061 0.000 0.889 83 V CB 1.662 33.488 31.823 0.005 0.000 0.988 83 V HN 0.769 nan 8.190 nan 0.000 0.440 84 N N 3.112 121.583 118.700 -0.382 0.000 3.103 84 N HA 0.523 5.271 4.740 0.012 0.000 0.305 84 N C -0.272 175.005 175.510 -0.388 0.000 1.232 84 N CA 0.755 53.335 53.050 -0.784 0.000 1.190 84 N CB -0.368 37.740 38.487 -0.632 0.000 1.461 84 N HN 1.223 nan 8.380 nan 0.000 0.538 85 A N 1.326 123.985 122.820 -0.268 0.000 2.605 85 A HA 0.630 4.957 4.320 0.012 0.000 0.294 85 A C -1.250 176.283 177.584 -0.085 0.000 1.062 85 A CA -0.668 51.278 52.037 -0.152 0.000 0.682 85 A CB 0.978 19.912 19.000 -0.110 0.000 1.278 85 A HN 0.266 nan 8.150 nan 0.000 0.410 86 I N 1.299 121.809 120.570 -0.100 0.000 2.447 86 I HA 0.493 4.670 4.170 0.012 0.000 0.287 86 I C -1.242 174.802 176.117 -0.121 0.000 1.023 86 I CA -0.222 61.007 61.300 -0.118 0.000 1.083 86 I CB 2.235 40.051 38.000 -0.307 0.000 1.245 86 I HN 0.607 nan 8.210 nan 0.000 0.434 87 D N 5.545 125.915 120.400 -0.050 0.000 2.527 87 D HA 0.358 5.005 4.640 0.012 0.000 0.242 87 D C -0.436 175.880 176.300 0.026 0.000 1.285 87 D CA -0.160 53.818 54.000 -0.037 0.000 0.886 87 D CB 1.272 42.054 40.800 -0.030 0.000 1.402 87 D HN 0.572 nan 8.370 nan 0.000 0.528 88 A N 2.539 125.395 122.820 0.060 0.000 2.454 88 A HA 0.236 4.564 4.320 0.012 0.000 0.260 88 A C 1.475 179.079 177.584 0.033 0.000 1.106 88 A CA -0.199 51.939 52.037 0.168 0.000 0.780 88 A CB 0.596 19.811 19.000 0.359 0.000 1.044 88 A HN 0.535 nan 8.150 nan 0.000 0.498 89 R N 1.680 122.148 120.500 -0.054 0.000 2.153 89 R HA 0.077 4.425 4.340 0.012 0.000 0.218 89 R C 0.383 176.633 176.300 -0.083 0.000 1.072 89 R CA 1.263 57.316 56.100 -0.077 0.000 0.990 89 R CB -0.224 30.011 30.300 -0.109 0.000 0.889 89 R HN 0.869 nan 8.270 nan 0.000 0.452 90 I N -2.546 117.943 120.570 -0.134 0.000 2.969 90 I HA 0.577 4.754 4.170 0.012 0.000 0.307 90 I C -2.812 173.351 176.117 0.077 0.000 1.149 90 I CA -3.083 58.177 61.300 -0.067 0.000 1.008 90 I CB 2.578 40.504 38.000 -0.123 0.000 1.232 90 I HN -0.221 nan 8.210 nan 0.000 0.435 91 P HA 0.154 nan 4.420 nan 0.000 0.276 91 P C -1.183 176.302 177.300 0.308 0.000 1.252 91 P CA -0.013 63.215 63.100 0.215 0.000 0.802 91 P CB 0.703 32.480 31.700 0.127 0.000 1.035 92 D N -0.397 120.163 120.400 0.266 0.000 2.414 92 D HA -0.001 4.646 4.640 0.012 0.000 0.259 92 D C 0.760 177.110 176.300 0.083 0.000 1.269 92 D CA -0.374 53.673 54.000 0.078 0.000 1.028 92 D CB -0.744 39.938 40.800 -0.196 0.000 1.093 92 D HN 0.322 nan 8.370 nan 0.000 0.545 93 N N -0.991 117.723 118.700 0.023 0.000 2.585 93 N HA -0.107 4.640 4.740 0.012 0.000 0.188 93 N C 0.246 175.787 175.510 0.051 0.000 1.102 93 N CA 0.466 53.553 53.050 0.061 0.000 0.920 93 N CB 0.109 38.629 38.487 0.055 0.000 0.963 93 N HN 0.457 nan 8.380 nan 0.000 0.447 94 E N -0.602 119.624 120.200 0.043 0.000 2.558 94 E HA 0.140 4.497 4.350 0.012 0.000 0.205 94 E C 0.708 177.341 176.600 0.055 0.000 1.006 94 E CA -0.207 56.220 56.400 0.045 0.000 0.961 94 E CB 0.904 30.626 29.700 0.038 0.000 1.044 94 E HN 0.315 nan 8.360 nan 0.000 0.465 95 G N 2.438 111.280 108.800 0.069 0.000 2.162 95 G HA2 -0.313 3.654 3.960 0.012 0.000 0.260 95 G HA3 -0.313 3.654 3.960 0.012 0.000 0.260 95 G C 0.141 175.087 174.900 0.077 0.000 0.976 95 G CA 0.074 45.216 45.100 0.070 0.000 0.655 95 G HN 0.151 nan 8.290 nan 0.000 0.533 96 K N 0.502 120.963 120.400 0.102 0.000 2.285 96 K HA 0.356 4.683 4.320 0.012 0.000 0.286 96 K C 0.149 176.838 176.600 0.149 0.000 1.072 96 K CA -0.290 56.061 56.287 0.106 0.000 0.913 96 K CB 1.093 33.665 32.500 0.120 0.000 1.067 96 K HN 0.169 nan 8.250 nan 0.000 0.479 97 K N 5.634 126.078 120.400 0.073 0.000 2.499 97 K HA 0.245 4.572 4.320 0.012 0.000 0.215 97 K C -0.581 175.994 176.600 -0.042 0.000 1.041 97 K CA -0.358 55.968 56.287 0.066 0.000 1.031 97 K CB 0.250 32.781 32.500 0.052 0.000 1.479 97 K HN 0.531 nan 8.250 nan 0.000 0.518 98 I N 2.977 123.442 120.570 -0.175 0.000 2.496 98 I HA 0.067 4.244 4.170 0.012 0.000 0.285 98 I C 0.114 176.105 176.117 -0.209 0.000 1.080 98 I CA 0.219 61.349 61.300 -0.283 0.000 1.404 98 I CB 0.869 38.516 38.000 -0.588 0.000 1.403 98 I HN 0.461 nan 8.210 nan 0.000 0.539 99 E N 4.978 125.089 120.200 -0.147 0.000 2.266 99 E HA 0.217 4.574 4.350 0.012 0.000 0.268 99 E C -1.248 175.292 176.600 -0.100 0.000 0.879 99 E CA -0.875 55.462 56.400 -0.104 0.000 0.762 99 E CB 1.529 31.190 29.700 -0.066 0.000 1.199 99 E HN 0.487 nan 8.360 nan 0.000 0.422 100 D N 2.392 122.740 120.400 -0.087 0.000 2.890 100 D HA -0.217 4.430 4.640 0.012 0.000 0.226 100 D C -0.549 175.697 176.300 -0.091 0.000 1.207 100 D CA 1.362 55.315 54.000 -0.079 0.000 0.764 100 D CB -0.467 40.297 40.800 -0.060 0.000 0.948 100 D HN 0.500 nan 8.370 nan 0.000 0.404 101 E N 0.436 120.569 120.200 -0.112 0.000 2.321 101 E HA 0.351 4.708 4.350 0.012 0.000 0.278 101 E C -2.693 173.833 176.600 -0.122 0.000 0.902 101 E CA -1.819 54.513 56.400 -0.115 0.000 0.758 101 E CB 2.595 32.212 29.700 -0.139 0.000 1.213 101 E HN -0.135 nan 8.360 nan 0.000 0.426 102 P HA 0.142 nan 4.420 nan 0.000 0.274 102 P C 0.403 177.623 177.300 -0.134 0.000 1.237 102 P CA -0.032 62.981 63.100 -0.144 0.000 0.793 102 P CB 1.269 32.893 31.700 -0.127 0.000 0.977 103 I N 0.221 120.670 120.570 -0.202 0.000 2.339 103 I HA -0.036 4.141 4.170 0.012 0.000 0.245 103 I C 0.655 176.716 176.117 -0.093 0.000 1.096 103 I CA 1.172 62.403 61.300 -0.114 0.000 1.408 103 I CB 0.102 37.962 38.000 -0.234 0.000 1.092 103 I HN 0.030 nan 8.210 nan 0.000 0.423 104 V N 2.345 122.163 119.914 -0.158 0.000 2.398 104 V HA 0.296 4.424 4.120 0.012 0.000 0.282 104 V C -2.482 173.559 176.094 -0.088 0.000 1.014 104 V CA -1.553 60.688 62.300 -0.098 0.000 0.838 104 V CB 1.003 32.731 31.823 -0.158 0.000 1.018 104 V HN -0.017 nan 8.190 nan 0.000 0.432 105 P HA 0.195 nan 4.420 nan 0.000 0.262 105 P C 1.148 178.433 177.300 -0.025 0.000 1.182 105 P CA 1.664 64.737 63.100 -0.044 0.000 0.761 105 P CB 0.673 32.356 31.700 -0.029 0.000 0.795 106 G N 1.829 110.612 108.800 -0.027 0.000 2.253 106 G HA2 -0.238 3.730 3.960 0.012 0.000 0.251 106 G HA3 -0.238 3.730 3.960 0.012 0.000 0.251 106 G C 0.538 175.443 174.900 0.007 0.000 0.998 106 G CA 0.110 45.205 45.100 -0.008 0.000 0.621 106 G HN 0.857 nan 8.290 nan 0.000 0.524 107 A N 0.862 123.686 122.820 0.008 0.000 2.296 107 A HA 0.710 5.037 4.320 0.012 0.000 0.264 107 A C -1.441 176.154 177.584 0.019 0.000 1.097 107 A CA -0.516 51.555 52.037 0.057 0.000 0.811 107 A CB -0.027 18.988 19.000 0.024 0.000 1.072 107 A HN 0.227 nan 8.150 nan 0.000 0.495 108 P HA 0.079 nan 4.420 nan 0.000 0.265 108 P C 0.775 178.003 177.300 -0.120 0.000 1.187 108 P CA 0.315 63.315 63.100 -0.168 0.000 0.766 108 P CB 0.323 31.746 31.700 -0.462 0.000 0.820 109 T N 0.397 114.871 114.554 -0.133 0.000 2.803 109 T HA 0.046 4.403 4.350 0.012 0.000 0.269 109 T C 0.727 175.376 174.700 -0.085 0.000 1.052 109 T CA 1.739 63.771 62.100 -0.113 0.000 1.136 109 T CB -0.146 68.657 68.868 -0.107 0.000 0.864 109 T HN 0.673 nan 8.240 nan 0.000 0.467 110 A N -0.654 122.077 122.820 -0.149 0.000 2.601 110 A HA 0.699 5.026 4.320 0.012 0.000 0.291 110 A C -2.193 175.190 177.584 -0.335 0.000 1.075 110 A CA -0.881 51.099 52.037 -0.096 0.000 0.671 110 A CB 0.951 19.869 19.000 -0.137 0.000 1.277 110 A HN 0.239 nan 8.150 nan 0.000 0.417 111 Y N -0.618 119.646 120.300 -0.059 0.000 2.442 111 Y HA 0.581 5.140 4.550 0.014 0.000 0.344 111 Y C -0.411 175.453 175.900 -0.059 0.000 0.976 111 Y CA -0.374 57.657 58.100 -0.115 0.000 1.040 111 Y CB 2.107 40.491 38.460 -0.128 0.000 1.228 111 Y HN 0.646 nan 8.280 nan 0.000 0.451 112 F N 1.257 121.328 119.950 0.201 0.000 2.389 112 F HA 0.222 4.752 4.527 0.005 0.000 0.337 112 F C 0.997 176.867 175.800 0.117 0.000 1.112 112 F CA -0.471 57.608 58.000 0.132 0.000 1.192 112 F CB 1.118 40.175 39.000 0.094 0.000 1.185 112 F HN 0.380 nan 8.300 nan 0.000 0.552 113 S N 0.786 116.680 115.700 0.324 0.000 2.568 113 S HA 0.018 4.495 4.470 0.012 0.000 0.282 113 S C 0.874 175.559 174.600 0.141 0.000 1.338 113 S CA -0.212 58.102 58.200 0.190 0.000 1.045 113 S CB 0.532 63.826 63.200 0.157 0.000 0.873 113 S HN 0.786 nan 8.310 nan 0.000 0.516 114 T N 3.125 117.731 114.554 0.088 0.000 3.134 114 T HA 0.342 4.699 4.350 0.012 0.000 0.260 114 T C 0.481 175.197 174.700 0.027 0.000 1.027 114 T CA -0.342 61.792 62.100 0.055 0.000 0.913 114 T CB -0.440 68.451 68.868 0.037 0.000 1.046 114 T HN 0.453 nan 8.240 nan 0.000 0.553 115 L N 2.554 123.793 121.223 0.026 0.000 2.418 115 L HA 0.380 4.727 4.340 0.012 0.000 0.265 115 L C -1.842 175.027 176.870 -0.002 0.000 1.143 115 L CA -2.508 52.334 54.840 0.003 0.000 0.809 115 L CB 0.581 42.638 42.059 -0.002 0.000 1.124 115 L HN -0.050 nan 8.230 nan 0.000 0.456 116 P HA 0.063 nan 4.420 nan 0.000 0.237 116 P C 0.977 178.260 177.300 -0.027 0.000 1.788 116 P CA -0.100 62.987 63.100 -0.021 0.000 1.061 116 P CB -0.208 31.478 31.700 -0.023 0.000 1.967 117 I N -0.488 120.069 120.570 -0.022 0.000 2.208 117 I HA -0.241 3.936 4.170 0.012 0.000 0.245 117 I C 1.552 177.643 176.117 -0.042 0.000 1.097 117 I CA 1.446 62.731 61.300 -0.025 0.000 1.363 117 I CB -0.726 37.270 38.000 -0.006 0.000 1.051 117 I HN -0.073 nan 8.210 nan 0.000 0.413 118 K N 1.824 122.198 120.400 -0.043 0.000 2.097 118 K HA -0.073 4.255 4.320 0.012 0.000 0.205 118 K C 2.073 178.634 176.600 -0.065 0.000 1.050 118 K CA 1.452 57.708 56.287 -0.052 0.000 0.938 118 K CB -0.352 32.124 32.500 -0.040 0.000 0.718 118 K HN 0.510 nan 8.250 nan 0.000 0.442 119 K N 0.502 120.871 120.400 -0.052 0.000 2.097 119 K HA 0.006 4.333 4.320 0.012 0.000 0.205 119 K C 2.260 178.822 176.600 -0.064 0.000 1.050 119 K CA 0.861 57.117 56.287 -0.051 0.000 0.938 119 K CB -0.120 32.359 32.500 -0.036 0.000 0.718 119 K HN 0.062 nan 8.250 nan 0.000 0.442 120 I N 1.116 121.647 120.570 -0.064 0.000 2.179 120 I HA -0.299 3.878 4.170 0.012 0.000 0.242 120 I C 2.671 178.723 176.117 -0.108 0.000 1.088 120 I CA 1.159 62.417 61.300 -0.069 0.000 1.357 120 I CB -0.167 37.799 38.000 -0.057 0.000 1.051 120 I HN 0.225 nan 8.210 nan 0.000 0.409 121 M N 0.733 120.245 119.600 -0.147 0.000 2.108 121 M HA -0.252 4.236 4.480 0.012 0.000 0.261 121 M C 2.383 178.402 176.300 -0.469 0.000 1.066 121 M CA 1.801 56.929 55.300 -0.288 0.000 1.107 121 M CB -0.174 32.270 32.600 -0.260 0.000 1.356 121 M HN 0.008 nan 8.290 nan 0.000 0.406 122 K N 0.759 120.993 120.400 -0.276 0.000 2.057 122 K HA -0.224 4.103 4.320 0.012 0.000 0.207 122 K C 1.923 178.473 176.600 -0.084 0.000 1.049 122 K CA 1.806 57.985 56.287 -0.180 0.000 0.931 122 K CB -0.280 32.172 32.500 -0.079 0.000 0.714 122 K HN 0.216 nan 8.250 nan 0.000 0.440 123 K N 1.102 121.461 120.400 -0.068 0.000 2.057 123 K HA -0.001 4.327 4.320 0.012 0.000 0.206 123 K C 2.245 178.845 176.600 -0.000 0.000 1.050 123 K CA 1.045 57.318 56.287 -0.024 0.000 0.935 123 K CB -0.358 32.126 32.500 -0.028 0.000 0.715 123 K HN 0.153 nan 8.250 nan 0.000 0.439 124 L N -0.274 120.938 121.223 -0.019 0.000 2.042 124 L HA -0.246 4.101 4.340 0.012 0.000 0.210 124 L C 2.330 179.287 176.870 0.145 0.000 1.076 124 L CA 1.799 56.663 54.840 0.039 0.000 0.749 124 L CB -0.606 41.471 42.059 0.030 0.000 0.893 124 L HN 0.438 nan 8.230 nan 0.000 0.432 125 H N -0.445 118.636 119.070 0.017 0.000 2.387 125 H HA -0.168 4.395 4.556 0.011 0.000 0.299 125 H C 2.094 177.431 175.328 0.015 0.000 1.090 125 H CA 1.114 57.175 56.048 0.022 0.000 1.332 125 H CB 0.173 29.950 29.762 0.026 0.000 1.386 125 H HN 0.442 nan 8.280 nan 0.000 0.516 126 E N 0.442 120.726 120.200 0.139 0.000 2.204 126 E HA -0.095 4.263 4.350 0.012 0.000 0.194 126 E C 1.777 178.409 176.600 0.053 0.000 0.989 126 E CA 0.263 56.707 56.400 0.074 0.000 0.824 126 E CB 0.231 29.959 29.700 0.046 0.000 0.756 126 E HN 0.265 nan 8.360 nan 0.000 0.477 127 R N -0.322 120.211 120.500 0.055 0.000 2.310 127 R HA 0.058 4.405 4.340 0.012 0.000 0.202 127 R C 0.972 177.295 176.300 0.039 0.000 0.933 127 R CA 0.668 56.790 56.100 0.037 0.000 1.054 127 R CB 0.423 30.740 30.300 0.027 0.000 0.985 127 R HN 0.280 nan 8.270 nan 0.000 0.489 128 G N 1.616 110.447 108.800 0.051 0.000 2.147 128 G HA2 -0.255 3.712 3.960 0.012 0.000 0.244 128 G HA3 -0.255 3.712 3.960 0.012 0.000 0.244 128 G C 0.100 175.025 174.900 0.042 0.000 1.005 128 G CA -0.042 45.079 45.100 0.036 0.000 0.713 128 G HN 0.301 nan 8.290 nan 0.000 0.515 129 I N 2.358 122.972 120.570 0.073 0.000 2.328 129 I HA 0.271 4.448 4.170 0.012 0.000 0.287 129 I C -1.782 174.414 176.117 0.132 0.000 1.012 129 I CA -2.427 58.921 61.300 0.081 0.000 1.195 129 I CB 1.616 39.657 38.000 0.068 0.000 1.350 129 I HN -0.100 nan 8.210 nan 0.000 0.464 130 P HA 0.194 nan 4.420 nan 0.000 0.267 130 P C -0.806 176.619 177.300 0.209 0.000 1.205 130 P CA 0.085 63.253 63.100 0.113 0.000 0.765 130 P CB 1.164 32.911 31.700 0.078 0.000 0.828 131 A N 3.683 126.708 122.820 0.342 0.000 2.604 131 A HA 0.758 5.085 4.320 0.012 0.000 0.295 131 A C -1.651 176.188 177.584 0.425 0.000 1.067 131 A CA -0.628 51.584 52.037 0.292 0.000 0.683 131 A CB 1.300 20.390 19.000 0.149 0.000 1.281 131 A HN 0.616 nan 8.150 nan 0.000 0.407 132 Y N -0.816 119.574 120.300 0.150 0.000 2.655 132 Y HA 0.826 5.383 4.550 0.010 0.000 0.336 132 Y C -1.313 174.640 175.900 0.089 0.000 1.154 132 Y CA -1.638 56.536 58.100 0.124 0.000 1.055 132 Y CB 0.675 39.202 38.460 0.113 0.000 1.295 132 Y HN 0.401 nan 8.280 nan 0.000 0.465 133 I N 2.306 122.983 120.570 0.178 0.000 2.325 133 I HA 0.355 4.533 4.170 0.012 0.000 0.291 133 I C 0.247 176.468 176.117 0.173 0.000 1.019 133 I CA -0.032 61.319 61.300 0.084 0.000 1.302 133 I CB 1.147 39.203 38.000 0.092 0.000 1.401 133 I HN 0.665 nan 8.210 nan 0.000 0.485 134 S N 4.617 120.359 115.700 0.069 0.000 2.541 134 S HA 0.381 4.858 4.470 0.012 0.000 0.283 134 S C 0.648 175.340 174.600 0.153 0.000 1.196 134 S CA -0.457 57.838 58.200 0.158 0.000 1.062 134 S CB 0.296 63.554 63.200 0.096 0.000 1.009 134 S HN 0.666 nan 8.310 nan 0.000 0.502 135 N N 1.893 120.687 118.700 0.157 0.000 2.230 135 N HA 0.184 4.931 4.740 0.012 0.000 0.202 135 N C -0.900 174.684 175.510 0.123 0.000 1.119 135 N CA -0.188 52.947 53.050 0.142 0.000 0.851 135 N CB 0.739 39.304 38.487 0.130 0.000 0.990 135 N HN 0.381 nan 8.380 nan 0.000 0.497 136 S N -0.269 115.498 115.700 0.112 0.000 2.626 136 S HA 0.522 4.999 4.470 0.012 0.000 0.275 136 S C -0.560 174.084 174.600 0.073 0.000 1.175 136 S CA -0.657 57.593 58.200 0.084 0.000 0.982 136 S CB 1.093 64.329 63.200 0.060 0.000 1.093 136 S HN 0.142 nan 8.310 nan 0.000 0.472 137 A N 3.160 126.022 122.820 0.070 0.000 2.370 137 A HA 0.678 5.006 4.320 0.012 0.000 0.238 137 A C 1.320 178.917 177.584 0.021 0.000 1.289 137 A CA 0.497 52.575 52.037 0.067 0.000 0.885 137 A CB -1.224 17.774 19.000 -0.004 0.000 0.961 137 A HN 2.181 nan 8.150 nan 0.000 0.499 138 G N -1.067 107.741 108.800 0.013 0.000 2.725 138 G HA2 -0.131 3.836 3.960 0.012 0.000 0.220 138 G HA3 -0.131 3.836 3.960 0.012 0.000 0.220 138 G C -0.107 174.820 174.900 0.046 0.000 1.357 138 G CA -0.195 44.913 45.100 0.013 0.000 0.866 138 G HN 0.652 nan 8.290 nan 0.000 0.548 139 L N 0.126 121.394 121.223 0.075 0.000 3.347 139 L HA 0.372 4.719 4.340 0.012 0.000 0.306 139 L C 0.457 177.453 176.870 0.210 0.000 1.301 139 L CA -0.403 54.497 54.840 0.099 0.000 0.985 139 L CB 0.136 42.224 42.059 0.049 0.000 1.400 139 L HN 0.574 nan 8.230 nan 0.000 0.601 140 Y N -0.230 120.092 120.300 0.035 0.000 3.052 140 Y HA 0.317 4.874 4.550 0.011 0.000 0.361 140 Y C 1.316 177.191 175.900 -0.042 0.000 1.255 140 Y CA -0.185 57.940 58.100 0.041 0.000 1.111 140 Y CB 0.362 38.758 38.460 -0.108 0.000 1.361 140 Y HN -0.106 nan 8.280 nan 0.000 0.810 141 L N -0.222 120.511 121.223 -0.816 0.000 2.156 141 L HA -0.126 4.221 4.340 0.012 0.000 0.208 141 L C 2.225 178.940 176.870 -0.258 0.000 1.095 141 L CA 1.404 55.785 54.840 -0.764 0.000 0.770 141 L CB -0.500 40.756 42.059 -1.338 0.000 0.914 141 L HN 0.476 nan 8.230 nan 0.000 0.439 142 S N -0.101 115.429 115.700 -0.284 0.000 2.356 142 S HA -0.221 4.256 4.470 0.012 0.000 0.223 142 S C 1.749 176.170 174.600 -0.298 0.000 1.032 142 S CA 1.850 59.895 58.200 -0.258 0.000 1.005 142 S CB -0.435 62.503 63.200 -0.436 0.000 0.867 142 S HN 0.495 nan 8.310 nan 0.000 0.449 143 N N 0.232 118.851 118.700 -0.135 0.000 2.166 143 N HA -0.159 4.588 4.740 0.012 0.000 0.186 143 N C 1.606 177.204 175.510 0.147 0.000 1.019 143 N CA 1.205 54.251 53.050 -0.008 0.000 0.856 143 N CB -0.381 38.138 38.487 0.054 0.000 0.993 143 N HN 0.444 nan 8.380 nan 0.000 0.426 144 Y N 0.953 121.277 120.300 0.041 0.000 2.097 144 Y HA -0.244 4.313 4.550 0.011 0.000 0.282 144 Y C 2.274 178.243 175.900 0.114 0.000 1.152 144 Y CA 2.321 60.484 58.100 0.104 0.000 1.136 144 Y CB -0.771 37.758 38.460 0.116 0.000 0.975 144 Y HN 0.091 nan 8.280 nan 0.000 0.498 145 V N -1.147 118.868 119.914 0.168 0.000 2.427 145 V HA -0.280 3.847 4.120 0.012 0.000 0.248 145 V C 2.367 178.413 176.094 -0.079 0.000 1.051 145 V CA 2.015 64.303 62.300 -0.020 0.000 1.048 145 V CB -1.033 30.833 31.823 0.072 0.000 0.666 145 V HN 0.609 nan 8.190 nan 0.000 0.456 146 M N -0.669 118.990 119.600 0.098 0.000 2.108 146 M HA -0.183 4.304 4.480 0.012 0.000 0.261 146 M C 2.282 178.646 176.300 0.106 0.000 1.066 146 M CA 2.513 57.916 55.300 0.170 0.000 1.107 146 M CB -0.371 32.344 32.600 0.192 0.000 1.356 146 M HN 0.521 nan 8.290 nan 0.000 0.406 147 Y N 0.903 121.218 120.300 0.025 0.000 2.163 147 Y HA -0.202 4.355 4.550 0.011 0.000 0.288 147 Y C 1.873 177.769 175.900 -0.007 0.000 1.136 147 Y CA 1.910 60.042 58.100 0.053 0.000 1.147 147 Y CB -0.305 38.187 38.460 0.053 0.000 0.987 147 Y HN 0.186 nan 8.280 nan 0.000 0.509 148 L N -1.021 120.220 121.223 0.029 0.000 2.079 148 L HA -0.254 4.093 4.340 0.012 0.000 0.210 148 L C 2.799 179.609 176.870 -0.099 0.000 1.081 148 L CA 1.643 56.452 54.840 -0.052 0.000 0.752 148 L CB -0.783 41.168 42.059 -0.180 0.000 0.896 148 L HN 0.219 nan 8.230 nan 0.000 0.433 149 S N -0.028 115.588 115.700 -0.140 0.000 2.355 149 S HA -0.116 4.362 4.470 0.012 0.000 0.222 149 S C 1.976 176.499 174.600 -0.129 0.000 1.031 149 S CA 1.092 59.236 58.200 -0.092 0.000 0.993 149 S CB -0.150 63.068 63.200 0.030 0.000 0.859 149 S HN 0.291 nan 8.310 nan 0.000 0.453 150 L N 0.339 121.424 121.223 -0.230 0.000 2.141 150 L HA -0.068 4.279 4.340 0.012 0.000 0.209 150 L C 2.524 178.915 176.870 -0.800 0.000 1.094 150 L CA 1.627 56.202 54.840 -0.442 0.000 0.763 150 L CB -0.550 41.249 42.059 -0.433 0.000 0.908 150 L HN 0.449 nan 8.230 nan 0.000 0.437 151 H N -1.103 117.438 119.070 -0.883 0.000 2.389 151 H HA -0.216 4.347 4.556 0.012 0.000 0.299 151 H C 2.273 177.367 175.328 -0.390 0.000 1.081 151 H CA 1.957 57.560 56.048 -0.741 0.000 1.345 151 H CB 0.023 29.549 29.762 -0.393 0.000 1.393 151 H HN 0.322 nan 8.280 nan 0.000 0.520 152 H N -0.974 117.865 119.070 -0.386 0.000 2.353 152 H HA -0.096 4.467 4.556 0.012 0.000 0.300 152 H C 2.563 177.619 175.328 -0.454 0.000 1.090 152 H CA 1.786 57.598 56.048 -0.395 0.000 1.327 152 H CB -0.168 29.409 29.762 -0.309 0.000 1.383 152 H HN 0.315 nan 8.280 nan 0.000 0.508 153 S N -0.642 114.896 115.700 -0.270 0.000 2.356 153 S HA -0.145 4.332 4.470 0.012 0.000 0.223 153 S C 2.357 176.785 174.600 -0.288 0.000 1.032 153 S CA 1.081 59.130 58.200 -0.253 0.000 1.005 153 S CB -0.640 62.451 63.200 -0.182 0.000 0.867 153 S HN 0.599 nan 8.310 nan 0.000 0.449 154 A N -0.071 122.532 122.820 -0.362 0.000 1.969 154 A HA -0.001 4.327 4.320 0.012 0.000 0.218 154 A C 2.304 179.726 177.584 -0.270 0.000 1.169 154 A CA 2.042 53.921 52.037 -0.263 0.000 0.635 154 A CB -1.070 17.796 19.000 -0.223 0.000 0.810 154 A HN 0.580 nan 8.150 nan 0.000 0.445 155 T N -1.033 113.265 114.554 -0.427 0.000 3.031 155 T HA 0.054 4.411 4.350 0.012 0.000 0.254 155 T C 1.647 176.126 174.700 -0.369 0.000 1.060 155 T CA 0.923 62.778 62.100 -0.409 0.000 1.135 155 T CB 0.061 68.582 68.868 -0.579 0.000 0.896 155 T HN 0.269 nan 8.240 nan 0.000 0.472 156 K N 0.083 120.187 120.400 -0.493 0.000 2.360 156 K HA 0.335 4.662 4.320 0.012 0.000 0.196 156 K C 1.534 177.989 176.600 -0.241 0.000 1.049 156 K CA 0.606 56.617 56.287 -0.461 0.000 1.049 156 K CB 0.874 32.819 32.500 -0.925 0.000 0.881 156 K HN 0.390 nan 8.250 nan 0.000 0.542 157 G N 1.820 110.499 108.800 -0.202 0.000 2.176 157 G HA2 -0.297 3.670 3.960 0.012 0.000 0.253 157 G HA3 -0.297 3.670 3.960 0.012 0.000 0.253 157 G C -0.123 174.814 174.900 0.061 0.000 0.979 157 G CA 0.843 45.916 45.100 -0.045 0.000 0.641 157 G HN 0.394 nan 8.290 nan 0.000 0.530 158 Y N -1.375 118.903 120.300 -0.036 0.000 2.552 158 Y HA 0.765 5.322 4.550 0.013 0.000 0.337 158 Y C -2.938 173.017 175.900 0.091 0.000 1.094 158 Y CA -2.673 55.431 58.100 0.006 0.000 1.028 158 Y CB 1.009 39.471 38.460 0.004 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.164 nan 4.420 nan 0.000 0.272 159 P C -0.449 176.888 177.300 0.062 0.000 1.230 159 P CA -0.197 62.992 63.100 0.147 0.000 0.788 159 P CB 1.885 33.626 31.700 0.069 0.000 0.949 160 K N 0.707 121.141 120.400 0.056 0.000 2.097 160 K HA 0.015 4.342 4.320 0.012 0.000 0.205 160 K C 0.976 177.579 176.600 0.005 0.000 1.050 160 K CA 1.389 57.691 56.287 0.025 0.000 0.938 160 K CB -0.138 32.375 32.500 0.022 0.000 0.718 160 K HN 0.503 nan 8.250 nan 0.000 0.442 161 M N 0.017 119.617 119.600 0.001 0.000 2.395 161 M HA 0.238 4.725 4.480 0.012 0.000 0.307 161 M C -0.968 175.322 176.300 -0.017 0.000 1.091 161 M CA -0.516 54.780 55.300 -0.007 0.000 0.919 161 M CB 2.540 35.133 32.600 -0.012 0.000 1.662 161 M HN -0.174 nan 8.290 nan 0.000 0.440 162 S N 1.238 116.934 115.700 -0.007 0.000 2.536 162 S HA 0.960 5.437 4.470 0.012 0.000 0.271 162 S C -0.975 173.652 174.600 0.046 0.000 1.134 162 S CA -0.327 57.875 58.200 0.003 0.000 0.897 162 S CB 2.002 65.215 63.200 0.021 0.000 1.094 162 S HN 1.005 nan 8.310 nan 0.000 0.473 163 G N 1.810 110.647 108.800 0.062 0.000 2.550 163 G HA2 0.637 4.604 3.960 0.012 0.000 0.293 163 G HA3 0.637 4.604 3.960 0.012 0.000 0.293 163 G C -2.373 172.626 174.900 0.165 0.000 1.402 163 G CA -0.529 44.644 45.100 0.122 0.000 0.784 163 G HN 0.648 nan 8.290 nan 0.000 0.482 164 F N -0.141 119.840 119.950 0.052 0.000 2.565 164 F HA 0.817 5.353 4.527 0.014 0.000 0.313 164 F C -0.682 175.101 175.800 -0.028 0.000 1.091 164 F CA -1.112 56.903 58.000 0.025 0.000 0.915 164 F CB 1.993 41.017 39.000 0.039 0.000 1.208 164 F HN 0.335 nan 8.300 nan 0.000 0.453 165 I N 4.712 125.147 120.570 -0.226 0.000 2.466 165 I HA 0.278 4.456 4.170 0.012 0.000 0.289 165 I C -1.116 174.998 176.117 -0.005 0.000 1.026 165 I CA -0.603 60.672 61.300 -0.043 0.000 1.078 165 I CB 2.023 39.949 38.000 -0.123 0.000 1.249 165 I HN 0.597 nan 8.210 nan 0.000 0.429 166 H N 4.126 123.337 119.070 0.235 0.000 2.463 166 H HA 0.614 5.177 4.556 0.012 0.000 0.332 166 H C -0.537 174.857 175.328 0.109 0.000 1.127 166 H CA -0.462 55.735 56.048 0.249 0.000 1.238 166 H CB 1.970 31.865 29.762 0.222 0.000 1.478 166 H HN 0.376 nan 8.280 nan 0.000 0.499 167 V N 1.752 121.822 119.914 0.260 0.000 2.815 167 V HA 0.639 4.767 4.120 0.012 0.000 0.314 167 V C -2.836 173.345 176.094 0.144 0.000 1.064 167 V CA -2.724 59.670 62.300 0.157 0.000 0.952 167 V CB 2.015 33.908 31.823 0.117 0.000 1.020 167 V HN 0.578 nan 8.190 nan 0.000 0.439 168 P HA 0.320 nan 4.420 nan 0.000 0.275 168 P C -1.022 176.357 177.300 0.131 0.000 1.266 168 P CA -0.199 62.957 63.100 0.094 0.000 0.793 168 P CB 0.159 31.936 31.700 0.127 0.000 1.074 169 Y N -0.170 120.191 120.300 0.102 0.000 2.550 169 Y HA 0.066 4.624 4.550 0.013 0.000 0.343 169 Y C 1.210 177.165 175.900 0.091 0.000 1.245 169 Y CA 0.253 58.405 58.100 0.087 0.000 1.462 169 Y CB -0.472 38.022 38.460 0.055 0.000 1.340 169 Y HN 0.136 nan 8.280 nan 0.000 0.604 170 I N 0.626 121.366 120.570 0.283 0.000 2.577 170 I HA 0.356 4.533 4.170 0.012 0.000 0.300 170 I C -2.108 174.090 176.117 0.134 0.000 0.990 170 I CA -2.459 58.959 61.300 0.197 0.000 1.283 170 I CB 1.219 39.346 38.000 0.211 0.000 1.411 170 I HN 0.324 nan 8.210 nan 0.000 0.515 171 P HA -0.280 nan 4.420 nan 0.000 0.217 171 P C 1.209 178.515 177.300 0.011 0.000 1.158 171 P CA 2.250 65.380 63.100 0.049 0.000 0.887 171 P CB -0.106 31.624 31.700 0.050 0.000 0.792 172 E N -0.111 120.100 120.200 0.018 0.000 2.267 172 E HA -0.244 4.113 4.350 0.012 0.000 0.197 172 E C 1.736 178.310 176.600 -0.042 0.000 0.998 172 E CA 0.976 57.371 56.400 -0.009 0.000 0.830 172 E CB -0.919 28.780 29.700 -0.002 0.000 0.751 172 E HN 0.411 nan 8.360 nan 0.000 0.491 173 Q N -0.064 119.705 119.800 -0.052 0.000 2.378 173 Q HA -0.004 4.344 4.340 0.012 0.000 0.205 173 Q C 1.872 177.698 176.000 -0.291 0.000 0.954 173 Q CA 0.387 56.104 55.803 -0.143 0.000 0.901 173 Q CB 0.221 28.902 28.738 -0.095 0.000 0.981 173 Q HN 0.402 nan 8.270 nan 0.000 0.483 174 I N 0.396 120.833 120.570 -0.221 0.000 2.716 174 I HA -0.162 4.015 4.170 0.012 0.000 0.259 174 I C 2.035 178.068 176.117 -0.142 0.000 1.172 174 I CA 0.569 61.735 61.300 -0.223 0.000 1.478 174 I CB -0.784 37.141 38.000 -0.124 0.000 1.104 174 I HN 0.171 nan 8.210 nan 0.000 0.439 175 I N 2.464 122.975 120.570 -0.099 0.000 2.091 175 I HA -0.329 3.849 4.170 0.012 0.000 0.240 175 I C 2.056 178.131 176.117 -0.070 0.000 1.046 175 I CA 2.233 63.492 61.300 -0.068 0.000 1.306 175 I CB -1.718 36.251 38.000 -0.050 0.000 1.018 175 I HN 0.351 nan 8.210 nan 0.000 0.404 176 D N 0.234 120.586 120.400 -0.081 0.000 2.363 176 D HA -0.120 4.527 4.640 0.012 0.000 0.226 176 D C 1.606 177.860 176.300 -0.076 0.000 1.020 176 D CA 0.565 54.523 54.000 -0.069 0.000 0.892 176 D CB -0.183 40.579 40.800 -0.063 0.000 0.900 176 D HN 0.258 nan 8.370 nan 0.000 0.531 177 K N 0.386 120.726 120.400 -0.102 0.000 2.211 177 K HA 0.127 4.454 4.320 0.012 0.000 0.201 177 K C 2.099 178.662 176.600 -0.062 0.000 1.052 177 K CA 0.150 56.379 56.287 -0.096 0.000 0.973 177 K CB -0.028 32.384 32.500 -0.147 0.000 0.766 177 K HN 0.311 nan 8.250 nan 0.000 0.466 178 I N 1.106 121.642 120.570 -0.057 0.000 2.151 178 I HA -0.251 3.927 4.170 0.012 0.000 0.243 178 I C 2.324 178.424 176.117 -0.028 0.000 1.080 178 I CA 1.824 63.101 61.300 -0.038 0.000 1.339 178 I CB -0.692 37.288 38.000 -0.034 0.000 1.039 178 I HN 0.217 nan 8.210 nan 0.000 0.409 179 G N 0.211 108.993 108.800 -0.029 0.000 2.650 179 G HA2 -0.120 3.847 3.960 0.012 0.000 0.214 179 G HA3 -0.120 3.847 3.960 0.012 0.000 0.214 179 G C 1.574 176.462 174.900 -0.021 0.000 1.136 179 G CA 0.153 45.239 45.100 -0.022 0.000 0.789 179 G HN 0.163 nan 8.290 nan 0.000 0.536 180 K N 0.117 120.502 120.400 -0.025 0.000 2.418 180 K HA 0.186 4.513 4.320 0.012 0.000 0.195 180 K C 1.737 178.327 176.600 -0.016 0.000 1.035 180 K CA 0.801 57.075 56.287 -0.022 0.000 1.003 180 K CB 0.616 33.099 32.500 -0.028 0.000 0.793 180 K HN 0.385 nan 8.250 nan 0.000 0.494 181 G N 0.046 108.837 108.800 -0.015 0.000 3.898 181 G HA2 -0.180 3.787 3.960 0.012 0.000 0.196 181 G HA3 -0.180 3.787 3.960 0.012 0.000 0.196 181 G C -0.213 174.683 174.900 -0.007 0.000 1.322 181 G CA -0.209 44.885 45.100 -0.009 0.000 0.942 181 G HN 0.284 nan 8.290 nan 0.000 0.400 182 Q N 0.128 119.924 119.800 -0.007 0.000 2.458 182 Q HA 0.717 5.065 4.340 0.012 0.000 0.282 182 Q C -1.180 174.816 176.000 -0.006 0.000 1.106 182 Q CA -0.644 55.158 55.803 -0.001 0.000 0.814 182 Q CB 2.531 31.274 28.738 0.009 0.000 1.425 182 Q HN 0.540 nan 8.270 nan 0.000 0.437 183 V N 4.247 124.162 119.914 0.002 0.000 2.284 183 V HA 0.458 4.585 4.120 0.012 0.000 0.274 183 V C -2.044 174.064 176.094 0.023 0.000 1.023 183 V CA -1.277 61.023 62.300 -0.001 0.000 0.808 183 V CB 0.638 32.460 31.823 -0.002 0.000 1.035 183 V HN 0.780 nan 8.190 nan 0.000 0.445 184 P HA 0.373 nan 4.420 nan 0.000 0.274 184 P C -2.727 174.644 177.300 0.118 0.000 1.237 184 P CA -1.410 61.755 63.100 0.109 0.000 0.793 184 P CB 0.290 32.121 31.700 0.218 0.000 0.977 185 P HA 0.161 nan 4.420 nan 0.000 0.272 185 P C -0.324 177.081 177.300 0.174 0.000 1.230 185 P CA 0.094 63.268 63.100 0.124 0.000 0.788 185 P CB 0.370 32.135 31.700 0.108 0.000 0.949 186 S N 0.455 116.237 115.700 0.137 0.000 2.607 186 S HA 0.821 5.298 4.470 0.012 0.000 0.273 186 S C -1.129 173.544 174.600 0.121 0.000 1.148 186 S CA -0.837 57.457 58.200 0.156 0.000 0.833 186 S CB 1.514 64.790 63.200 0.127 0.000 1.130 186 S HN 0.470 nan 8.310 nan 0.000 0.470 187 M N 2.553 122.228 119.600 0.126 0.000 2.378 187 M HA 0.468 4.955 4.480 0.012 0.000 0.289 187 M C -0.367 175.993 176.300 0.101 0.000 1.136 187 M CA -0.364 54.995 55.300 0.099 0.000 0.917 187 M CB 2.255 34.911 32.600 0.093 0.000 1.669 187 M HN 1.102 nan 8.290 nan 0.000 0.461 188 S N 3.005 118.755 115.700 0.083 0.000 2.558 188 S HA -0.057 4.421 4.470 0.012 0.000 0.287 188 S C 0.645 175.306 174.600 0.102 0.000 1.321 188 S CA 0.034 58.292 58.200 0.096 0.000 1.048 188 S CB 0.337 63.581 63.200 0.073 0.000 0.844 188 S HN 0.832 nan 8.310 nan 0.000 0.512 189 Y N 2.413 122.743 120.300 0.049 0.000 2.181 189 Y HA -0.095 4.462 4.550 0.012 0.000 0.288 189 Y C 2.039 177.962 175.900 0.037 0.000 1.146 189 Y CA 2.278 60.406 58.100 0.048 0.000 1.164 189 Y CB -0.600 37.885 38.460 0.042 0.000 0.982 189 Y HN 0.832 nan 8.280 nan 0.000 0.515 190 E N -0.002 120.187 120.200 -0.018 0.000 2.085 190 E HA -0.264 4.094 4.350 0.012 0.000 0.194 190 E C 2.331 178.854 176.600 -0.130 0.000 0.994 190 E CA 1.890 58.242 56.400 -0.080 0.000 0.801 190 E CB -0.461 29.258 29.700 0.032 0.000 0.743 190 E HN 0.648 nan 8.360 nan 0.000 0.453 191 M N -0.265 119.290 119.600 -0.075 0.000 2.200 191 M HA -0.045 4.443 4.480 0.012 0.000 0.265 191 M C 2.052 178.297 176.300 -0.091 0.000 1.066 191 M CA 1.558 56.825 55.300 -0.055 0.000 1.127 191 M CB 0.047 32.643 32.600 -0.006 0.000 1.379 191 M HN 0.175 nan 8.290 nan 0.000 0.420 192 A N 0.538 123.279 122.820 -0.132 0.000 1.902 192 A HA -0.168 4.160 4.320 0.012 0.000 0.217 192 A C 1.985 179.444 177.584 -0.209 0.000 1.181 192 A CA 1.587 53.543 52.037 -0.135 0.000 0.623 192 A CB -1.007 17.926 19.000 -0.112 0.000 0.818 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 L N -0.051 120.943 121.223 -0.382 0.000 2.017 193 L HA -0.137 4.211 4.340 0.012 0.000 0.208 193 L C 2.265 179.030 176.870 -0.175 0.000 1.073 193 L CA 2.827 57.464 54.840 -0.339 0.000 0.745 193 L CB -0.692 41.073 42.059 -0.491 0.000 0.894 193 L HN 0.478 nan 8.230 nan 0.000 0.432 194 E N -0.146 119.968 120.200 -0.143 0.000 2.110 194 E HA -0.171 4.186 4.350 0.012 0.000 0.193 194 E C 2.082 178.643 176.600 -0.066 0.000 0.988 194 E CA 1.450 57.801 56.400 -0.082 0.000 0.804 194 E CB -0.362 29.303 29.700 -0.057 0.000 0.745 194 E HN 0.559 nan 8.360 nan 0.000 0.458 195 A N 0.005 122.784 122.820 -0.068 0.000 1.908 195 A HA -0.159 4.168 4.320 0.012 0.000 0.218 195 A C 2.484 180.031 177.584 -0.061 0.000 1.181 195 A CA 1.752 53.760 52.037 -0.049 0.000 0.627 195 A CB -0.793 18.185 19.000 -0.036 0.000 0.818 195 A HN 0.206 nan 8.150 nan 0.000 0.445 196 V N 0.078 119.944 119.914 -0.081 0.000 2.358 196 V HA -0.258 3.870 4.120 0.012 0.000 0.246 196 V C 2.424 178.471 176.094 -0.078 0.000 1.047 196 V CA 2.278 64.525 62.300 -0.088 0.000 1.035 196 V CB -0.684 31.078 31.823 -0.102 0.000 0.658 196 V HN 0.537 nan 8.190 nan 0.000 0.452 197 K N -0.182 120.176 120.400 -0.071 0.000 2.057 197 K HA -0.139 4.188 4.320 0.012 0.000 0.207 197 K C 2.097 178.667 176.600 -0.050 0.000 1.049 197 K CA 1.440 57.692 56.287 -0.058 0.000 0.931 197 K CB -0.433 32.035 32.500 -0.052 0.000 0.714 197 K HN 0.329 nan 8.250 nan 0.000 0.440 198 V N 1.449 121.336 119.914 -0.046 0.000 2.343 198 V HA -0.274 3.853 4.120 0.012 0.000 0.247 198 V C 2.374 178.442 176.094 -0.043 0.000 1.051 198 V CA 2.051 64.328 62.300 -0.038 0.000 1.036 198 V CB -0.711 31.094 31.823 -0.031 0.000 0.654 198 V HN 0.372 nan 8.190 nan 0.000 0.451 199 A N -0.068 122.721 122.820 -0.052 0.000 1.908 199 A HA -0.197 4.130 4.320 0.012 0.000 0.218 199 A C 2.176 179.727 177.584 -0.056 0.000 1.181 199 A CA 2.044 54.047 52.037 -0.056 0.000 0.627 199 A CB -0.551 18.407 19.000 -0.069 0.000 0.818 199 A HN 0.523 nan 8.150 nan 0.000 0.445 200 I N -0.487 120.048 120.570 -0.059 0.000 2.179 200 I HA -0.274 3.903 4.170 0.012 0.000 0.242 200 I C 2.515 178.608 176.117 -0.041 0.000 1.088 200 I CA 1.727 62.994 61.300 -0.054 0.000 1.357 200 I CB -0.551 37.416 38.000 -0.055 0.000 1.051 200 I HN 0.431 nan 8.210 nan 0.000 0.409 201 E N 0.424 120.601 120.200 -0.038 0.000 2.058 201 E HA -0.196 4.161 4.350 0.012 0.000 0.194 201 E C 2.300 178.884 176.600 -0.028 0.000 0.997 201 E CA 1.522 57.904 56.400 -0.030 0.000 0.801 201 E CB -0.161 29.522 29.700 -0.028 0.000 0.746 201 E HN 0.295 nan 8.360 nan 0.000 0.450 202 V N 1.314 121.210 119.914 -0.031 0.000 2.427 202 V HA -0.257 3.870 4.120 0.012 0.000 0.248 202 V C 2.293 178.370 176.094 -0.028 0.000 1.051 202 V CA 1.748 64.031 62.300 -0.029 0.000 1.048 202 V CB -0.718 31.084 31.823 -0.034 0.000 0.666 202 V HN 0.325 nan 8.190 nan 0.000 0.456 203 A N -0.097 122.704 122.820 -0.032 0.000 1.877 203 A HA -0.148 4.179 4.320 0.012 0.000 0.216 203 A C 2.230 179.800 177.584 -0.023 0.000 1.186 203 A CA 1.764 53.783 52.037 -0.029 0.000 0.620 203 A CB -0.557 18.421 19.000 -0.038 0.000 0.822 203 A HN 0.479 nan 8.150 nan 0.000 0.443 204 L N -0.643 120.566 121.223 -0.023 0.000 2.012 204 L HA -0.241 4.106 4.340 0.012 0.000 0.210 204 L C 2.603 179.464 176.870 -0.015 0.000 1.073 204 L CA 1.864 56.693 54.840 -0.018 0.000 0.748 204 L CB -0.629 41.419 42.059 -0.018 0.000 0.891 204 L HN 0.478 nan 8.230 nan 0.000 0.431 205 E N -0.466 119.725 120.200 -0.016 0.000 2.204 205 E HA -0.265 4.092 4.350 0.012 0.000 0.195 205 E C 1.995 178.587 176.600 -0.013 0.000 0.990 205 E CA 0.979 57.371 56.400 -0.014 0.000 0.821 205 E CB 0.035 29.726 29.700 -0.015 0.000 0.750 205 E HN 0.336 nan 8.360 nan 0.000 0.477 206 E N 0.867 121.058 120.200 -0.014 0.000 2.106 206 E HA -0.071 4.286 4.350 0.012 0.000 0.192 206 E C 0.780 177.374 176.600 -0.010 0.000 0.984 206 E CA 0.536 56.928 56.400 -0.013 0.000 0.806 206 E CB 0.057 29.748 29.700 -0.015 0.000 0.750 206 E HN 0.150 nan 8.360 nan 0.000 0.458 207 L N 2.183 123.401 121.223 -0.009 0.000 2.697 207 L HA 0.110 4.457 4.340 0.012 0.000 0.239 207 L C -0.095 176.771 176.870 -0.006 0.000 1.430 207 L CA -0.274 54.562 54.840 -0.007 0.000 1.193 207 L CB -1.087 40.968 42.059 -0.006 0.000 1.516 207 L HN 0.228 nan 8.230 nan 0.000 0.439 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.347 4.340 0.012 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502