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 2uxu_1_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LHETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.613 176.600 0.021 0.000 0.988 6 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 6 K CB 0.000 32.500 32.500 0.000 0.000 1.064 7 E N -0.253 119.986 120.200 0.065 0.000 2.237 7 E HA -0.245 4.115 4.350 0.017 0.000 0.223 7 E C 1.181 177.815 176.600 0.057 0.000 1.349 7 E CA 3.430 59.876 56.400 0.077 0.000 0.715 7 E CB -2.581 27.151 29.700 0.053 0.000 1.143 7 E HN 2.253 nan 8.360 nan 0.000 0.364 8 E N -1.497 118.723 120.200 0.033 0.000 2.204 8 E HA 0.429 4.789 4.350 0.017 0.000 0.194 8 E C 1.882 178.521 176.600 0.064 0.000 0.989 8 E CA 1.887 58.286 56.400 -0.003 0.000 0.824 8 E CB 0.090 29.718 29.700 -0.121 0.000 0.756 8 E HN 2.149 nan 8.360 nan 0.000 0.477 9 A N -2.120 120.798 122.820 0.164 0.000 2.639 9 A HA 0.540 4.870 4.320 0.017 0.000 0.221 9 A C 1.685 179.452 177.584 0.305 0.000 0.879 9 A CA 1.075 53.279 52.037 0.279 0.000 1.189 9 A CB -0.554 18.743 19.000 0.496 0.000 1.231 9 A HN 0.544 nan 8.150 nan 0.000 0.457 10 Q N -0.765 119.151 119.800 0.194 0.000 2.181 10 Q HA -0.108 4.242 4.340 0.017 0.000 0.205 10 Q C 1.765 177.794 176.000 0.047 0.000 0.980 10 Q CA 3.055 58.921 55.803 0.104 0.000 0.862 10 Q CB -1.043 27.738 28.738 0.073 0.000 0.905 10 Q HN 1.284 nan 8.270 nan 0.000 0.429 11 E N 0.460 120.700 120.200 0.065 0.000 2.033 11 E HA -0.116 4.244 4.350 0.017 0.000 0.189 11 E C 2.283 178.902 176.600 0.032 0.000 0.979 11 E CA 1.893 58.315 56.400 0.038 0.000 0.802 11 E CB -1.198 28.524 29.700 0.037 0.000 0.763 11 E HN 0.944 nan 8.360 nan 0.000 0.449 12 T N -1.212 113.386 114.554 0.074 0.000 2.962 12 T HA -0.084 4.276 4.350 0.017 0.000 0.270 12 T C 2.017 176.732 174.700 0.025 0.000 1.088 12 T CA 0.993 63.142 62.100 0.081 0.000 1.127 12 T CB -0.097 68.859 68.868 0.146 0.000 0.883 12 T HN 0.355 nan 8.240 nan 0.000 0.493 13 R N 1.274 121.681 120.500 -0.155 0.000 2.073 13 R HA 0.037 4.387 4.340 0.017 0.000 0.234 13 R C 2.664 178.936 176.300 -0.047 0.000 1.134 13 R CA 1.445 57.341 56.100 -0.339 0.000 0.952 13 R CB -0.630 29.262 30.300 -0.680 0.000 0.850 13 R HN 0.481 nan 8.270 nan 0.000 0.433 14 A N 1.177 123.974 122.820 -0.038 0.000 2.014 14 A HA -0.172 4.158 4.320 0.017 0.000 0.218 14 A C 1.991 179.571 177.584 -0.008 0.000 1.163 14 A CA 1.187 53.218 52.037 -0.009 0.000 0.652 14 A CB -0.295 18.698 19.000 -0.011 0.000 0.808 14 A HN 0.650 nan 8.150 nan 0.000 0.449 15 Q N -0.431 119.368 119.800 -0.002 0.000 2.230 15 Q HA 0.034 4.384 4.340 0.017 0.000 0.202 15 Q C 1.693 177.685 176.000 -0.013 0.000 0.963 15 Q CA 1.306 57.105 55.803 -0.006 0.000 0.866 15 Q CB -0.477 28.261 28.738 -0.000 0.000 0.931 15 Q HN 0.615 nan 8.270 nan 0.000 0.452 16 I N 0.842 121.421 120.570 0.015 0.000 2.286 16 I HA -0.197 3.983 4.170 0.017 0.000 0.245 16 I C 2.198 178.258 176.117 -0.096 0.000 1.104 16 I CA 0.925 62.226 61.300 0.001 0.000 1.397 16 I CB -0.114 37.974 38.000 0.146 0.000 1.072 16 I HN 0.184 nan 8.210 nan 0.000 0.417 17 I N 0.623 121.153 120.570 -0.066 0.000 2.286 17 I HA -0.255 3.925 4.170 0.017 0.000 0.248 17 I C 2.338 178.387 176.117 -0.113 0.000 1.115 17 I CA 1.415 62.644 61.300 -0.118 0.000 1.392 17 I CB -0.370 37.609 38.000 -0.035 0.000 1.065 17 I HN 0.253 nan 8.210 nan 0.000 0.418 18 E N 0.865 121.018 120.200 -0.078 0.000 2.150 18 E HA -0.160 4.200 4.350 0.017 0.000 0.193 18 E C 2.284 178.821 176.600 -0.104 0.000 0.985 18 E CA 1.168 57.523 56.400 -0.074 0.000 0.814 18 E CB -0.075 29.595 29.700 -0.050 0.000 0.752 18 E HN 0.525 nan 8.360 nan 0.000 0.466 19 A N 1.329 124.073 122.820 -0.127 0.000 1.975 19 A HA 0.119 4.450 4.320 0.017 0.000 0.215 19 A C 2.353 179.775 177.584 -0.271 0.000 1.170 19 A CA 1.063 53.008 52.037 -0.153 0.000 0.656 19 A CB -0.255 18.671 19.000 -0.124 0.000 0.821 19 A HN 0.251 nan 8.150 nan 0.000 0.449 20 A N 0.328 122.920 122.820 -0.379 0.000 1.902 20 A HA -0.197 4.133 4.320 0.017 0.000 0.217 20 A C 1.887 179.055 177.584 -0.693 0.000 1.181 20 A CA 1.726 53.313 52.037 -0.750 0.000 0.623 20 A CB -0.541 18.032 19.000 -0.712 0.000 0.818 20 A HN 0.619 nan 8.150 nan 0.000 0.443 21 E N -0.761 119.280 120.200 -0.265 0.000 2.077 21 E HA -0.205 4.155 4.350 0.017 0.000 0.193 21 E C 2.663 179.273 176.600 0.017 0.000 0.989 21 E CA 1.604 57.981 56.400 -0.038 0.000 0.800 21 E CB -0.271 29.424 29.700 -0.008 0.000 0.746 21 E HN 0.636 nan 8.360 nan 0.000 0.452 22 R N 1.027 121.495 120.500 -0.054 0.000 2.066 22 R HA 0.066 4.416 4.340 0.017 0.000 0.232 22 R C 2.299 178.621 176.300 0.036 0.000 1.131 22 R CA 1.556 57.656 56.100 -0.000 0.000 0.955 22 R CB -1.474 28.802 30.300 -0.040 0.000 0.851 22 R HN 0.258 nan 8.270 nan 0.000 0.432 23 A N 0.408 123.184 122.820 -0.073 0.000 1.865 23 A HA -0.017 4.313 4.320 0.017 0.000 0.217 23 A C 2.395 180.057 177.584 0.131 0.000 1.191 23 A CA 1.551 53.566 52.037 -0.036 0.000 0.623 23 A CB -0.683 18.215 19.000 -0.168 0.000 0.826 23 A HN 0.608 nan 8.150 nan 0.000 0.444 24 F N -2.433 117.543 119.950 0.043 0.000 2.126 24 F HA -0.226 4.309 4.527 0.013 0.000 0.299 24 F C 2.372 178.210 175.800 0.063 0.000 1.096 24 F CA 1.370 59.394 58.000 0.039 0.000 1.255 24 F CB -0.394 38.626 39.000 0.033 0.000 0.997 24 F HN 0.394 nan 8.300 nan 0.000 0.479 25 Y N 1.517 121.929 120.300 0.188 0.000 2.293 25 Y HA -0.243 4.318 4.550 0.017 0.000 0.291 25 Y C 2.420 178.366 175.900 0.077 0.000 1.137 25 Y CA 2.162 60.329 58.100 0.111 0.000 1.202 25 Y CB -0.532 37.972 38.460 0.073 0.000 0.990 25 Y HN -0.042 nan 8.280 nan 0.000 0.537 26 K N 0.336 120.870 120.400 0.222 0.000 2.020 26 K HA 0.158 4.488 4.320 0.017 0.000 0.206 26 K C 2.163 178.796 176.600 0.056 0.000 1.038 26 K CA 1.537 57.906 56.287 0.136 0.000 0.947 26 K CB -1.397 31.178 32.500 0.125 0.000 0.744 26 K HN 0.335 nan 8.250 nan 0.000 0.442 27 R N 0.223 120.770 120.500 0.078 0.000 2.300 27 R HA 0.470 4.820 4.340 0.017 0.000 0.199 27 R C 1.538 177.867 176.300 0.047 0.000 0.920 27 R CA 1.234 57.368 56.100 0.057 0.000 1.046 27 R CB -1.075 29.266 30.300 0.068 0.000 0.984 27 R HN 1.855 nan 8.270 nan 0.000 0.493 28 G N -1.248 107.590 108.800 0.063 0.000 2.733 28 G HA2 -0.144 3.827 3.960 0.017 0.000 0.686 28 G HA3 -0.144 3.827 3.960 0.017 0.000 0.686 28 G C 0.890 175.805 174.900 0.025 0.000 1.373 28 G CA -0.222 44.889 45.100 0.017 0.000 0.838 28 G HN 0.606 nan 8.290 nan 0.000 0.588 29 V N 1.517 121.339 119.914 -0.153 0.000 2.358 29 V HA -0.068 4.062 4.120 0.017 0.000 0.246 29 V C 3.363 179.371 176.094 -0.143 0.000 1.047 29 V CA 3.298 65.368 62.300 -0.384 0.000 1.035 29 V CB -1.208 30.249 31.823 -0.611 0.000 0.658 29 V HN 1.763 nan 8.190 nan 0.000 0.452 30 A N 0.025 122.792 122.820 -0.088 0.000 1.940 30 A HA -0.231 4.099 4.320 0.017 0.000 0.219 30 A C 2.302 179.890 177.584 0.006 0.000 1.176 30 A CA 1.977 53.992 52.037 -0.036 0.000 0.631 30 A CB -0.385 18.596 19.000 -0.032 0.000 0.814 30 A HN 0.564 nan 8.150 nan 0.000 0.446 31 R N -1.156 119.358 120.500 0.023 0.000 2.362 31 R HA 0.116 4.467 4.340 0.017 0.000 0.227 31 R C -0.328 176.014 176.300 0.071 0.000 0.905 31 R CA 0.143 56.268 56.100 0.041 0.000 1.067 31 R CB 0.293 30.610 30.300 0.029 0.000 1.078 31 R HN 0.288 nan 8.270 nan 0.000 0.516 32 T N 1.891 116.517 114.554 0.120 0.000 2.794 32 T HA 0.120 4.481 4.350 0.017 0.000 0.296 32 T C 0.462 175.253 174.700 0.151 0.000 0.949 32 T CA -0.064 62.138 62.100 0.170 0.000 1.101 32 T CB 1.334 70.414 68.868 0.354 0.000 0.905 32 T HN 0.198 nan 8.240 nan 0.000 0.516 33 T N 1.027 115.639 114.554 0.096 0.000 2.944 33 T HA 0.477 4.837 4.350 0.017 0.000 0.284 33 T C 1.620 176.348 174.700 0.047 0.000 1.010 33 T CA -1.094 61.052 62.100 0.077 0.000 1.025 33 T CB 0.770 69.671 68.868 0.056 0.000 1.079 33 T HN 0.380 nan 8.240 nan 0.000 0.516 34 L N 0.768 122.008 121.223 0.027 0.000 2.129 34 L HA -0.105 4.246 4.340 0.017 0.000 0.212 34 L C 3.063 179.900 176.870 -0.056 0.000 1.087 34 L CA 1.665 56.478 54.840 -0.045 0.000 0.757 34 L CB -0.910 41.081 42.059 -0.113 0.000 0.896 34 L HN 0.947 nan 8.230 nan 0.000 0.434 35 A N -0.281 122.528 122.820 -0.018 0.000 1.929 35 A HA -0.178 4.152 4.320 0.017 0.000 0.216 35 A C 1.879 179.453 177.584 -0.016 0.000 1.176 35 A CA 1.528 53.557 52.037 -0.013 0.000 0.628 35 A CB -0.358 18.650 19.000 0.013 0.000 0.816 35 A HN 0.347 nan 8.150 nan 0.000 0.444 36 D N 0.305 120.699 120.400 -0.010 0.000 2.123 36 D HA -0.155 4.495 4.640 0.017 0.000 0.196 36 D C 1.801 178.072 176.300 -0.049 0.000 0.992 36 D CA 1.265 55.255 54.000 -0.017 0.000 0.833 36 D CB -0.309 40.491 40.800 -0.001 0.000 0.954 36 D HN 0.535 nan 8.370 nan 0.000 0.455 37 I N 0.850 121.373 120.570 -0.079 0.000 2.277 37 I HA -0.158 4.022 4.170 0.017 0.000 0.243 37 I C 2.487 178.550 176.117 -0.089 0.000 1.094 37 I CA 0.693 61.915 61.300 -0.130 0.000 1.393 37 I CB -0.151 37.731 38.000 -0.197 0.000 1.078 37 I HN -0.088 nan 8.210 nan 0.000 0.417 38 A N 0.540 123.320 122.820 -0.067 0.000 1.883 38 A HA -0.246 4.084 4.320 0.017 0.000 0.217 38 A C 2.185 179.751 177.584 -0.029 0.000 1.186 38 A CA 1.730 53.742 52.037 -0.042 0.000 0.624 38 A CB -0.651 18.325 19.000 -0.039 0.000 0.822 38 A HN 0.416 nan 8.150 nan 0.000 0.444 39 E N -0.945 119.239 120.200 -0.027 0.000 2.085 39 E HA -0.216 4.144 4.350 0.017 0.000 0.194 39 E C 1.877 178.463 176.600 -0.023 0.000 0.994 39 E CA 1.305 57.694 56.400 -0.019 0.000 0.801 39 E CB -0.233 29.458 29.700 -0.014 0.000 0.743 39 E HN 0.459 nan 8.360 nan 0.000 0.453 40 L N 0.205 121.406 121.223 -0.036 0.000 2.156 40 L HA -0.073 4.277 4.340 0.017 0.000 0.208 40 L C 2.121 178.968 176.870 -0.039 0.000 1.095 40 L CA 1.447 56.263 54.840 -0.040 0.000 0.770 40 L CB -0.313 41.711 42.059 -0.059 0.000 0.914 40 L HN 0.025 nan 8.230 nan 0.000 0.439 41 A N -1.311 121.485 122.820 -0.040 0.000 2.067 41 A HA 0.314 4.644 4.320 0.017 0.000 0.217 41 A C 1.674 179.250 177.584 -0.013 0.000 1.156 41 A CA 0.787 52.807 52.037 -0.028 0.000 0.683 41 A CB -0.646 18.340 19.000 -0.022 0.000 0.808 41 A HN 0.602 nan 8.150 nan 0.000 0.455 42 G N -1.097 107.695 108.800 -0.013 0.000 2.171 42 G HA2 -0.013 3.957 3.960 0.017 0.000 0.238 42 G HA3 -0.013 3.957 3.960 0.017 0.000 0.238 42 G C 0.259 175.158 174.900 -0.002 0.000 1.039 42 G CA 0.774 45.870 45.100 -0.007 0.000 0.759 42 G HN 1.841 nan 8.290 nan 0.000 0.501 43 V N -3.259 116.656 119.914 0.002 0.000 3.145 43 V HA 1.000 5.130 4.120 0.017 0.000 0.311 43 V C 0.525 176.623 176.094 0.006 0.000 1.238 43 V CA 0.255 62.560 62.300 0.009 0.000 1.066 43 V CB 1.612 33.453 31.823 0.030 0.000 1.144 43 V HN 1.380 nan 8.190 nan 0.000 0.465 44 T N -1.147 113.415 114.554 0.012 0.000 2.912 44 T HA 0.508 4.868 4.350 0.017 0.000 0.280 44 T C 0.766 175.473 174.700 0.011 0.000 0.989 44 T CA -0.233 61.876 62.100 0.015 0.000 0.995 44 T CB 1.475 70.356 68.868 0.023 0.000 1.077 44 T HN 0.748 nan 8.240 nan 0.000 0.531 45 R N 0.678 121.183 120.500 0.007 0.000 2.241 45 R HA 0.140 4.490 4.340 0.017 0.000 0.224 45 R C 2.466 178.760 176.300 -0.010 0.000 1.101 45 R CA 1.227 57.291 56.100 -0.060 0.000 0.995 45 R CB -0.748 29.536 30.300 -0.027 0.000 0.870 45 R HN 0.832 nan 8.270 nan 0.000 0.463 46 G N 0.408 109.284 108.800 0.128 0.000 2.430 46 G HA2 -0.135 3.835 3.960 0.017 0.000 0.216 46 G HA3 -0.135 3.835 3.960 0.017 0.000 0.216 46 G C 1.530 176.535 174.900 0.175 0.000 1.146 46 G CA 0.450 45.684 45.100 0.223 0.000 0.793 46 G HN 0.371 nan 8.290 nan 0.000 0.537 47 A N 0.893 123.770 122.820 0.096 0.000 1.933 47 A HA 0.038 4.368 4.320 0.017 0.000 0.218 47 A C 2.339 180.061 177.584 0.231 0.000 1.175 47 A CA 1.158 53.264 52.037 0.114 0.000 0.628 47 A CB -0.313 18.729 19.000 0.071 0.000 0.814 47 A HN 0.390 nan 8.150 nan 0.000 0.444 48 I N -2.293 118.369 120.570 0.152 0.000 2.286 48 I HA -0.236 3.944 4.170 0.017 0.000 0.245 48 I C 2.214 178.474 176.117 0.240 0.000 1.104 48 I CA 1.244 62.661 61.300 0.195 0.000 1.397 48 I CB -0.430 37.553 38.000 -0.027 0.000 1.072 48 I HN 0.401 nan 8.210 nan 0.000 0.417 49 Y N -0.937 119.506 120.300 0.238 0.000 2.421 49 Y HA -0.257 4.300 4.550 0.011 0.000 0.292 49 Y C 2.327 178.321 175.900 0.157 0.000 1.136 49 Y CA 0.619 58.832 58.100 0.188 0.000 1.255 49 Y CB -0.173 38.371 38.460 0.140 0.000 0.991 49 Y HN 0.245 nan 8.280 nan 0.000 0.552 50 W N 0.035 121.377 121.300 0.070 0.000 2.388 50 W HA -0.180 4.489 4.660 0.015 0.000 0.294 50 W C 2.100 178.439 176.519 -0.299 0.000 1.212 50 W CA 1.786 59.052 57.345 -0.132 0.000 1.271 50 W CB -0.269 29.048 29.460 -0.238 0.000 1.126 50 W HN 0.138 nan 8.180 nan 0.000 0.535 51 H N -2.918 116.081 119.070 -0.119 0.000 2.516 51 H HA 0.191 4.756 4.556 0.016 0.000 0.284 51 H C -0.378 174.401 175.328 -0.915 0.000 0.999 51 H CA 0.816 56.473 56.048 -0.652 0.000 1.303 51 H CB -0.092 29.192 29.762 -0.796 0.000 1.452 51 H HN -0.112 nan 8.280 nan 0.000 0.530 52 F N 0.545 120.595 119.950 0.167 0.000 2.547 52 F HA 0.316 4.853 4.527 0.016 0.000 0.316 52 F C 0.921 176.834 175.800 0.189 0.000 1.121 52 F CA -0.948 57.132 58.000 0.134 0.000 0.911 52 F CB 1.295 40.364 39.000 0.114 0.000 1.179 52 F HN -0.190 nan 8.300 nan 0.000 0.443 53 N N 1.950 120.838 118.700 0.313 0.000 2.398 53 N HA 0.025 4.775 4.740 0.017 0.000 0.188 53 N C -0.607 175.101 175.510 0.331 0.000 1.122 53 N CA 0.271 53.493 53.050 0.287 0.000 0.866 53 N CB -0.248 38.324 38.487 0.142 0.000 0.970 53 N HN 0.834 nan 8.380 nan 0.000 0.462 54 N N -1.724 117.169 118.700 0.322 0.000 3.836 54 N HA 0.009 4.759 4.740 0.017 0.000 0.229 54 N C -0.068 175.553 175.510 0.185 0.000 1.375 54 N CA -0.727 52.476 53.050 0.255 0.000 0.838 54 N CB 1.085 39.684 38.487 0.185 0.000 1.447 54 N HN -0.323 nan 8.380 nan 0.000 0.458 55 K N -0.567 119.920 120.400 0.145 0.000 2.097 55 K HA 0.056 4.386 4.320 0.017 0.000 0.205 55 K C 1.671 178.335 176.600 0.107 0.000 1.050 55 K CA 1.615 57.982 56.287 0.133 0.000 0.938 55 K CB -0.530 32.056 32.500 0.142 0.000 0.718 55 K HN 0.570 nan 8.250 nan 0.000 0.442 56 A N 1.041 123.910 122.820 0.082 0.000 1.978 56 A HA -0.218 4.112 4.320 0.017 0.000 0.220 56 A C 1.887 179.519 177.584 0.080 0.000 1.170 56 A CA 1.768 53.839 52.037 0.057 0.000 0.636 56 A CB -0.432 18.598 19.000 0.049 0.000 0.810 56 A HN 0.486 nan 8.150 nan 0.000 0.448 57 E N -0.695 119.578 120.200 0.121 0.000 2.152 57 E HA -0.040 4.320 4.350 0.017 0.000 0.192 57 E C 1.918 178.597 176.600 0.132 0.000 0.983 57 E CA 0.449 56.956 56.400 0.178 0.000 0.818 57 E CB -0.117 29.757 29.700 0.291 0.000 0.758 57 E HN 0.646 nan 8.360 nan 0.000 0.467 58 L N 0.116 121.321 121.223 -0.031 0.000 2.005 58 L HA -0.194 4.156 4.340 0.017 0.000 0.207 58 L C 2.381 179.261 176.870 0.017 0.000 1.072 58 L CA 0.808 55.494 54.840 -0.257 0.000 0.744 58 L CB -0.269 41.638 42.059 -0.254 0.000 0.895 58 L HN 0.080 nan 8.230 nan 0.000 0.433 59 V N -0.353 119.640 119.914 0.132 0.000 2.250 59 V HA -0.395 3.735 4.120 0.017 0.000 0.250 59 V C 2.427 178.565 176.094 0.073 0.000 1.060 59 V CA 2.222 64.581 62.300 0.098 0.000 1.030 59 V CB -0.712 31.089 31.823 -0.038 0.000 0.643 59 V HN 0.508 nan 8.190 nan 0.000 0.445 60 Q N 0.564 120.407 119.800 0.072 0.000 2.096 60 Q HA -0.256 4.095 4.340 0.017 0.000 0.208 60 Q C 2.136 178.189 176.000 0.089 0.000 0.993 60 Q CA 2.652 58.505 55.803 0.084 0.000 0.862 60 Q CB -0.689 28.109 28.738 0.100 0.000 0.915 60 Q HN 0.624 nan 8.270 nan 0.000 0.416 61 A N 0.047 122.927 122.820 0.100 0.000 1.940 61 A HA -0.153 4.177 4.320 0.017 0.000 0.219 61 A C 2.104 179.719 177.584 0.052 0.000 1.176 61 A CA 1.523 53.624 52.037 0.107 0.000 0.631 61 A CB -0.735 18.358 19.000 0.154 0.000 0.814 61 A HN 0.473 nan 8.150 nan 0.000 0.446 62 L N -1.090 120.161 121.223 0.047 0.000 2.005 62 L HA -0.155 4.195 4.340 0.017 0.000 0.207 62 L C 2.645 179.524 176.870 0.015 0.000 1.072 62 L CA 1.590 56.457 54.840 0.045 0.000 0.744 62 L CB -0.785 41.339 42.059 0.108 0.000 0.895 62 L HN 0.535 nan 8.230 nan 0.000 0.433 63 L N 0.124 121.364 121.223 0.030 0.000 1.978 63 L HA -0.316 4.034 4.340 0.017 0.000 0.218 63 L C 2.216 179.006 176.870 -0.135 0.000 1.075 63 L CA 1.947 56.791 54.840 0.008 0.000 0.767 63 L CB -0.424 41.679 42.059 0.073 0.000 0.890 63 L HN 0.290 nan 8.230 nan 0.000 0.434 64 D N -0.602 119.750 120.400 -0.080 0.000 2.218 64 D HA -0.158 4.492 4.640 0.017 0.000 0.204 64 D C 2.448 178.559 176.300 -0.316 0.000 0.976 64 D CA 1.400 55.300 54.000 -0.166 0.000 0.853 64 D CB -0.117 40.724 40.800 0.068 0.000 0.939 64 D HN 0.585 nan 8.370 nan 0.000 0.481 65 S N 0.235 115.832 115.700 -0.171 0.000 2.419 65 S HA -0.114 4.366 4.470 0.017 0.000 0.233 65 S C 2.172 176.667 174.600 -0.176 0.000 1.016 65 S CA 0.474 58.599 58.200 -0.124 0.000 0.974 65 S CB -0.622 62.545 63.200 -0.054 0.000 0.786 65 S HN 0.279 nan 8.310 nan 0.000 0.492 66 L N 0.952 122.019 121.223 -0.261 0.000 2.127 66 L HA -0.124 4.226 4.340 0.017 0.000 0.211 66 L C 2.750 179.562 176.870 -0.097 0.000 1.089 66 L CA 1.445 56.182 54.840 -0.172 0.000 0.757 66 L CB -0.937 41.068 42.059 -0.091 0.000 0.899 66 L HN 0.429 nan 8.230 nan 0.000 0.434 67 H N -0.191 118.924 119.070 0.074 0.000 2.462 67 H HA -0.032 4.534 4.556 0.016 0.000 0.292 67 H C 2.420 177.766 175.328 0.030 0.000 1.049 67 H CA 1.237 57.340 56.048 0.092 0.000 1.334 67 H CB -0.643 29.166 29.762 0.079 0.000 1.404 67 H HN 0.472 nan 8.280 nan 0.000 0.544 68 E N 1.672 121.892 120.200 0.032 0.000 2.035 68 E HA -0.236 4.124 4.350 0.017 0.000 0.204 68 E C 2.340 178.895 176.600 -0.076 0.000 1.025 68 E CA 2.384 58.778 56.400 -0.010 0.000 0.835 68 E CB -1.564 28.113 29.700 -0.038 0.000 0.764 68 E HN 0.547 nan 8.360 nan 0.000 0.457 69 T N -0.300 114.117 114.554 -0.229 0.000 2.803 69 T HA -0.148 4.212 4.350 0.017 0.000 0.269 69 T C 1.679 176.185 174.700 -0.322 0.000 1.052 69 T CA 1.332 63.233 62.100 -0.333 0.000 1.136 69 T CB -0.312 68.256 68.868 -0.500 0.000 0.864 69 T HN 0.639 nan 8.240 nan 0.000 0.467 70 H N 0.404 119.502 119.070 0.048 0.000 2.520 70 H HA 0.118 4.684 4.556 0.016 0.000 0.279 70 H C 2.138 177.507 175.328 0.068 0.000 0.990 70 H CA 0.383 56.459 56.048 0.047 0.000 1.288 70 H CB -0.524 29.258 29.762 0.032 0.000 1.446 70 H HN 0.404 nan 8.280 nan 0.000 0.538 71 D N 1.261 121.754 120.400 0.155 0.000 3.048 71 D HA -0.344 4.306 4.640 0.017 0.000 0.192 71 D C 1.870 178.259 176.300 0.147 0.000 1.125 71 D CA 2.124 56.205 54.000 0.136 0.000 0.878 71 D CB -0.116 40.750 40.800 0.110 0.000 0.924 71 D HN 0.405 nan 8.370 nan 0.000 0.496 72 H N 0.049 119.145 119.070 0.045 0.000 2.333 72 H HA 0.075 4.641 4.556 0.017 0.000 0.302 72 H C 2.402 177.752 175.328 0.036 0.000 1.075 72 H CA 1.376 57.444 56.048 0.033 0.000 1.348 72 H CB -0.530 29.246 29.762 0.023 0.000 1.393 72 H HN 0.171 nan 8.280 nan 0.000 0.509 73 L N -0.388 120.850 121.223 0.024 0.000 2.131 73 L HA -0.143 4.207 4.340 0.017 0.000 0.210 73 L C 2.711 179.557 176.870 -0.040 0.000 1.092 73 L CA 0.856 55.675 54.840 -0.034 0.000 0.759 73 L CB -0.616 41.467 42.059 0.040 0.000 0.903 73 L HN 0.380 nan 8.230 nan 0.000 0.435 74 A N 0.679 123.504 122.820 0.008 0.000 1.835 74 A HA -0.245 4.085 4.320 0.017 0.000 0.215 74 A C 2.746 180.311 177.584 -0.031 0.000 1.199 74 A CA 2.446 54.484 52.037 0.002 0.000 0.615 74 A CB -0.964 18.061 19.000 0.041 0.000 0.838 74 A HN 0.341 nan 8.150 nan 0.000 0.444 75 R N -0.713 119.767 120.500 -0.033 0.000 2.091 75 R HA 0.017 4.368 4.340 0.017 0.000 0.238 75 R C 2.579 178.819 176.300 -0.100 0.000 1.136 75 R CA 2.559 58.630 56.100 -0.047 0.000 0.959 75 R CB -1.848 28.446 30.300 -0.010 0.000 0.856 75 R HN 1.055 nan 8.270 nan 0.000 0.437 76 A N 1.320 124.023 122.820 -0.195 0.000 1.873 76 A HA -0.209 4.121 4.320 0.017 0.000 0.218 76 A C 2.655 180.176 177.584 -0.106 0.000 1.193 76 A CA 2.887 54.802 52.037 -0.204 0.000 0.629 76 A CB -0.876 17.949 19.000 -0.291 0.000 0.826 76 A HN 1.018 nan 8.150 nan 0.000 0.447 77 S N -0.287 115.364 115.700 -0.082 0.000 2.474 77 S HA -0.076 4.404 4.470 0.017 0.000 0.235 77 S C 0.993 175.568 174.600 -0.042 0.000 0.997 77 S CA 1.232 59.401 58.200 -0.051 0.000 0.949 77 S CB -0.339 62.838 63.200 -0.038 0.000 0.766 77 S HN 0.637 nan 8.310 nan 0.000 0.517 78 E N 1.537 121.710 120.200 -0.044 0.000 2.349 78 E HA 0.419 4.779 4.350 0.017 0.000 0.201 78 E C 0.070 176.649 176.600 -0.034 0.000 1.087 78 E CA 0.138 56.516 56.400 -0.037 0.000 1.128 78 E CB 0.281 29.960 29.700 -0.035 0.000 1.188 78 E HN 0.683 nan 8.360 nan 0.000 0.445 79 S N 0.733 116.412 115.700 -0.035 0.000 2.614 79 S HA 0.313 4.793 4.470 0.017 0.000 0.288 79 S C 0.517 175.103 174.600 -0.025 0.000 1.137 79 S CA -0.837 57.346 58.200 -0.029 0.000 0.992 79 S CB 1.019 64.199 63.200 -0.034 0.000 1.026 79 S HN -0.097 nan 8.310 nan 0.000 0.486 80 E N 2.070 122.259 120.200 -0.019 0.000 2.026 80 E HA -0.096 4.264 4.350 0.017 0.000 0.206 80 E C 1.873 178.465 176.600 -0.014 0.000 1.028 80 E CA 2.158 58.549 56.400 -0.015 0.000 0.845 80 E CB -1.040 28.653 29.700 -0.012 0.000 0.772 80 E HN 0.860 nan 8.360 nan 0.000 0.462 81 D N 1.119 121.512 120.400 -0.011 0.000 2.254 81 D HA -0.199 4.451 4.640 0.017 0.000 0.201 81 D C 0.965 177.259 176.300 -0.010 0.000 0.998 81 D CA 1.465 55.460 54.000 -0.008 0.000 0.885 81 D CB -0.801 39.996 40.800 -0.005 0.000 0.915 81 D HN 0.255 nan 8.370 nan 0.000 0.460 82 E N 0.170 120.359 120.200 -0.017 0.000 2.383 82 E HA 0.225 4.585 4.350 0.017 0.000 0.257 82 E C 1.311 177.902 176.600 -0.015 0.000 1.079 82 E CA 0.102 56.490 56.400 -0.021 0.000 0.934 82 E CB 0.948 30.627 29.700 -0.035 0.000 0.978 82 E HN 0.232 nan 8.360 nan 0.000 0.462 83 V N 2.952 122.861 119.914 -0.009 0.000 2.660 83 V HA -0.184 3.946 4.120 0.017 0.000 0.257 83 V C 1.037 177.127 176.094 -0.007 0.000 1.088 83 V CA 2.044 64.340 62.300 -0.006 0.000 1.106 83 V CB -0.971 30.850 31.823 -0.003 0.000 0.686 83 V HN 0.839 nan 8.190 nan 0.000 0.481 84 D N -1.061 119.332 120.400 -0.010 0.000 3.118 84 D HA 0.189 4.839 4.640 0.017 0.000 0.286 84 D C -1.416 174.876 176.300 -0.012 0.000 1.255 84 D CA -1.210 52.784 54.000 -0.009 0.000 0.748 84 D CB 1.032 41.829 40.800 -0.005 0.000 1.332 84 D HN 0.047 nan 8.370 nan 0.000 0.575 85 P HA -0.211 nan 4.420 nan 0.000 0.213 85 P C 1.834 179.126 177.300 -0.013 0.000 1.170 85 P CA 0.739 63.828 63.100 -0.018 0.000 0.902 85 P CB 0.322 32.011 31.700 -0.018 0.000 0.789 86 L N -0.709 120.509 121.223 -0.007 0.000 2.187 86 L HA -0.066 4.284 4.340 0.017 0.000 0.213 86 L C 2.338 179.210 176.870 0.002 0.000 1.100 86 L CA 1.952 56.791 54.840 -0.001 0.000 0.765 86 L CB -1.068 40.991 42.059 0.000 0.000 0.904 86 L HN 0.001 nan 8.230 nan 0.000 0.437 87 G N -1.402 107.398 108.800 -0.000 0.000 2.464 87 G HA2 -0.192 3.778 3.960 0.017 0.000 0.217 87 G HA3 -0.192 3.778 3.960 0.017 0.000 0.217 87 G C 1.446 176.348 174.900 0.003 0.000 1.138 87 G CA 0.684 45.786 45.100 0.004 0.000 0.793 87 G HN 0.498 nan 8.290 nan 0.000 0.539 88 C N -0.032 119.264 119.300 -0.007 0.000 2.475 88 C HA 0.181 4.651 4.460 0.017 0.000 0.279 88 C C 2.737 177.721 174.990 -0.010 0.000 1.322 88 C CA 0.729 59.740 59.018 -0.013 0.000 1.734 88 C CB -0.710 27.009 27.740 -0.034 0.000 2.005 88 C HN 0.505 nan 8.230 nan 0.000 0.495 89 M N 0.314 119.909 119.600 -0.009 0.000 2.108 89 M HA -0.192 4.298 4.480 0.017 0.000 0.261 89 M C 2.555 178.858 176.300 0.005 0.000 1.066 89 M CA 1.607 56.904 55.300 -0.006 0.000 1.107 89 M CB -0.354 32.247 32.600 0.001 0.000 1.356 89 M HN 0.324 nan 8.290 nan 0.000 0.406 90 R N 0.201 120.711 120.500 0.017 0.000 2.080 90 R HA -0.178 4.172 4.340 0.017 0.000 0.236 90 R C 2.068 178.387 176.300 0.032 0.000 1.137 90 R CA 1.911 58.031 56.100 0.033 0.000 0.943 90 R CB -0.109 30.210 30.300 0.032 0.000 0.846 90 R HN 0.400 nan 8.270 nan 0.000 0.431 91 K N 0.557 120.970 120.400 0.022 0.000 2.026 91 K HA -0.197 4.133 4.320 0.017 0.000 0.208 91 K C 2.255 178.864 176.600 0.015 0.000 1.048 91 K CA 1.404 57.707 56.287 0.026 0.000 0.929 91 K CB -0.537 31.979 32.500 0.027 0.000 0.713 91 K HN 0.227 nan 8.250 nan 0.000 0.439 92 L N 1.630 122.850 121.223 -0.005 0.000 1.990 92 L HA -0.229 4.121 4.340 0.017 0.000 0.213 92 L C 2.361 179.147 176.870 -0.139 0.000 1.072 92 L CA 1.368 56.180 54.840 -0.046 0.000 0.755 92 L CB -0.239 41.786 42.059 -0.056 0.000 0.889 92 L HN 0.170 nan 8.230 nan 0.000 0.432 93 L N -0.792 120.363 121.223 -0.114 0.000 2.083 93 L HA -0.257 4.093 4.340 0.017 0.000 0.209 93 L C 2.509 179.295 176.870 -0.140 0.000 1.083 93 L CA 1.241 55.970 54.840 -0.185 0.000 0.752 93 L CB -0.392 41.657 42.059 -0.017 0.000 0.899 93 L HN 0.351 nan 8.230 nan 0.000 0.433 94 L N -0.943 120.295 121.223 0.025 0.000 2.093 94 L HA -0.233 4.117 4.340 0.017 0.000 0.208 94 L C 2.653 179.555 176.870 0.052 0.000 1.085 94 L CA 1.189 56.093 54.840 0.107 0.000 0.755 94 L CB -0.439 41.676 42.059 0.093 0.000 0.904 94 L HN 0.316 nan 8.230 nan 0.000 0.435 95 Q N -0.283 119.523 119.800 0.010 0.000 2.079 95 Q HA -0.176 4.174 4.340 0.017 0.000 0.200 95 Q C 2.347 178.358 176.000 0.018 0.000 0.974 95 Q CA 1.544 57.379 55.803 0.053 0.000 0.840 95 Q CB 0.061 28.878 28.738 0.132 0.000 0.898 95 Q HN 0.318 nan 8.270 nan 0.000 0.430 96 V N 0.488 120.251 119.914 -0.252 0.000 2.282 96 V HA -0.278 3.852 4.120 0.017 0.000 0.249 96 V C 1.908 177.792 176.094 -0.351 0.000 1.057 96 V CA 1.884 63.908 62.300 -0.461 0.000 1.032 96 V CB -0.580 30.766 31.823 -0.795 0.000 0.645 96 V HN 0.341 nan 8.190 nan 0.000 0.447 97 F N 0.281 120.150 119.950 -0.135 0.000 2.234 97 F HA -0.014 4.523 4.527 0.016 0.000 0.296 97 F C 2.363 178.043 175.800 -0.200 0.000 1.089 97 F CA 0.864 58.738 58.000 -0.210 0.000 1.343 97 F CB -0.979 37.904 39.000 -0.194 0.000 1.040 97 F HN 0.164 nan 8.300 nan 0.000 0.498 98 N N 0.415 119.151 118.700 0.059 0.000 2.104 98 N HA -0.220 4.530 4.740 0.017 0.000 0.190 98 N C 1.923 177.429 175.510 -0.007 0.000 1.024 98 N CA 1.381 54.442 53.050 0.018 0.000 0.853 98 N CB -0.447 38.064 38.487 0.040 0.000 1.008 98 N HN 0.433 nan 8.380 nan 0.000 0.424 99 E N 0.791 120.999 120.200 0.013 0.000 2.208 99 E HA -0.034 4.326 4.350 0.017 0.000 0.193 99 E C 2.110 178.702 176.600 -0.013 0.000 0.988 99 E CA 0.177 56.588 56.400 0.019 0.000 0.828 99 E CB 0.113 29.859 29.700 0.075 0.000 0.763 99 E HN 0.279 nan 8.360 nan 0.000 0.478 100 L N 0.276 121.455 121.223 -0.073 0.000 2.056 100 L HA -0.165 4.185 4.340 0.017 0.000 0.207 100 L C 2.406 179.154 176.870 -0.203 0.000 1.078 100 L CA 0.792 55.548 54.840 -0.140 0.000 0.749 100 L CB -0.120 41.767 42.059 -0.287 0.000 0.901 100 L HN 0.114 nan 8.230 nan 0.000 0.433 101 V N -0.220 119.527 119.914 -0.278 0.000 2.307 101 V HA -0.262 3.868 4.120 0.017 0.000 0.245 101 V C 2.202 178.319 176.094 0.038 0.000 1.045 101 V CA 1.555 63.762 62.300 -0.155 0.000 1.024 101 V CB -0.455 31.281 31.823 -0.144 0.000 0.651 101 V HN 0.347 nan 8.190 nan 0.000 0.449 102 L N -0.400 120.831 121.223 0.014 0.000 2.162 102 L HA 0.151 4.501 4.340 0.017 0.000 0.205 102 L C 0.924 177.818 176.870 0.040 0.000 1.086 102 L CA 0.644 55.505 54.840 0.036 0.000 0.778 102 L CB -0.228 41.845 42.059 0.022 0.000 0.928 102 L HN 0.287 nan 8.230 nan 0.000 0.446 103 D N 0.396 120.816 120.400 0.033 0.000 2.347 103 D HA 0.314 4.964 4.640 0.017 0.000 0.235 103 D C 0.946 177.273 176.300 0.044 0.000 1.149 103 D CA 0.169 54.186 54.000 0.029 0.000 0.850 103 D CB 1.787 42.596 40.800 0.014 0.000 1.061 103 D HN 0.116 nan 8.370 nan 0.000 0.487 104 A N 4.554 127.392 122.820 0.031 0.000 1.940 104 A HA -0.220 4.110 4.320 0.017 0.000 0.219 104 A C 2.084 179.672 177.584 0.008 0.000 1.176 104 A CA 1.645 53.694 52.037 0.019 0.000 0.631 104 A CB -0.305 18.685 19.000 -0.017 0.000 0.814 104 A HN 0.591 nan 8.150 nan 0.000 0.446 105 R N -0.563 119.939 120.500 0.004 0.000 2.061 105 R HA -0.074 4.277 4.340 0.017 0.000 0.230 105 R C 2.241 178.560 176.300 0.033 0.000 1.140 105 R CA 2.374 58.476 56.100 0.004 0.000 0.940 105 R CB -1.170 29.127 30.300 -0.005 0.000 0.839 105 R HN 0.427 nan 8.270 nan 0.000 0.429 106 T N 0.725 115.300 114.554 0.035 0.000 2.624 106 T HA -0.264 4.096 4.350 0.017 0.000 0.268 106 T C 1.785 176.541 174.700 0.094 0.000 1.041 106 T CA 1.918 64.051 62.100 0.055 0.000 1.159 106 T CB -0.374 68.521 68.868 0.044 0.000 0.863 106 T HN 0.329 nan 8.240 nan 0.000 0.434 107 R N 0.718 121.289 120.500 0.119 0.000 2.073 107 R HA -0.058 4.293 4.340 0.017 0.000 0.234 107 R C 2.668 179.087 176.300 0.198 0.000 1.134 107 R CA 1.419 57.638 56.100 0.198 0.000 0.952 107 R CB -0.109 30.350 30.300 0.265 0.000 0.850 107 R HN 0.322 nan 8.270 nan 0.000 0.433 108 R N 0.030 120.619 120.500 0.148 0.000 2.081 108 R HA -0.089 4.261 4.340 0.017 0.000 0.235 108 R C 2.337 178.789 176.300 0.253 0.000 1.131 108 R CA 1.827 58.050 56.100 0.205 0.000 0.960 108 R CB -0.304 29.998 30.300 0.002 0.000 0.856 108 R HN 0.311 nan 8.270 nan 0.000 0.436 109 I N 0.638 121.307 120.570 0.166 0.000 2.315 109 I HA -0.234 3.946 4.170 0.017 0.000 0.248 109 I C 1.448 177.659 176.117 0.157 0.000 1.117 109 I CA 1.217 62.608 61.300 0.153 0.000 1.404 109 I CB -0.263 37.797 38.000 0.099 0.000 1.071 109 I HN 0.186 nan 8.210 nan 0.000 0.419 110 N N 0.483 119.280 118.700 0.162 0.000 2.142 110 N HA -0.212 4.538 4.740 0.017 0.000 0.186 110 N C 1.793 177.413 175.510 0.183 0.000 1.023 110 N CA 0.871 54.038 53.050 0.195 0.000 0.852 110 N CB -0.070 38.501 38.487 0.140 0.000 0.998 110 N HN 0.182 nan 8.380 nan 0.000 0.424 111 E N 0.888 121.186 120.200 0.163 0.000 2.110 111 E HA -0.074 4.286 4.350 0.017 0.000 0.193 111 E C 1.645 178.301 176.600 0.092 0.000 0.988 111 E CA 1.035 57.517 56.400 0.136 0.000 0.804 111 E CB -0.218 29.639 29.700 0.261 0.000 0.745 111 E HN 0.390 nan 8.360 nan 0.000 0.458 112 I N -0.163 120.485 120.570 0.131 0.000 2.202 112 I HA -0.230 3.950 4.170 0.017 0.000 0.242 112 I C 2.217 178.343 176.117 0.015 0.000 1.091 112 I CA 0.449 61.795 61.300 0.076 0.000 1.368 112 I CB -0.229 37.862 38.000 0.152 0.000 1.058 112 I HN 0.205 nan 8.210 nan 0.000 0.410 113 L N 0.570 121.819 121.223 0.043 0.000 1.971 113 L HA -0.308 4.042 4.340 0.017 0.000 0.215 113 L C 2.685 179.486 176.870 -0.114 0.000 1.072 113 L CA 2.212 57.043 54.840 -0.016 0.000 0.758 113 L CB -1.458 40.618 42.059 0.029 0.000 0.889 113 L HN 0.428 nan 8.230 nan 0.000 0.433 114 H N -1.946 117.013 119.070 -0.185 0.000 2.403 114 H HA -0.040 4.526 4.556 0.017 0.000 0.298 114 H C 1.312 176.450 175.328 -0.318 0.000 1.059 114 H CA 1.236 57.078 56.048 -0.343 0.000 1.363 114 H CB 0.481 29.867 29.762 -0.626 0.000 1.410 114 H HN 0.482 nan 8.280 nan 0.000 0.528 115 H N -0.758 118.331 119.070 0.032 0.000 3.058 115 H HA 0.260 4.825 4.556 0.016 0.000 0.266 115 H C 0.615 175.882 175.328 -0.101 0.000 1.135 115 H CA 0.047 56.067 56.048 -0.047 0.000 1.174 115 H CB 1.036 30.764 29.762 -0.056 0.000 1.581 115 H HN 0.214 nan 8.280 nan 0.000 0.553 116 K N 0.028 120.420 120.400 -0.014 0.000 2.589 116 K HA 0.235 4.565 4.320 0.017 0.000 0.198 116 K C -0.572 175.957 176.600 -0.119 0.000 1.114 116 K CA 0.051 56.295 56.287 -0.072 0.000 1.070 116 K CB 1.301 33.749 32.500 -0.086 0.000 0.860 116 K HN -0.035 nan 8.250 nan 0.000 0.536 117 C N 2.474 121.687 119.300 -0.145 0.000 2.534 117 C HA 0.316 4.786 4.460 0.017 0.000 0.309 117 C C -0.506 174.353 174.990 -0.219 0.000 1.072 117 C CA -0.563 58.347 59.018 -0.179 0.000 1.441 117 C CB -0.370 27.278 27.740 -0.154 0.000 1.906 117 C HN 0.389 nan 8.230 nan 0.000 0.429 118 E N 3.440 123.545 120.200 -0.159 0.000 2.343 118 E HA 0.255 4.615 4.350 0.017 0.000 0.269 118 E C -0.841 175.761 176.600 0.003 0.000 1.047 118 E CA -0.057 56.246 56.400 -0.162 0.000 0.874 118 E CB 1.039 30.692 29.700 -0.078 0.000 1.033 118 E HN 0.658 nan 8.360 nan 0.000 0.409 119 F N 2.018 121.944 119.950 -0.041 0.000 2.350 119 F HA 0.196 4.731 4.527 0.013 0.000 0.365 119 F C 0.556 176.341 175.800 -0.026 0.000 1.122 119 F CA -0.699 57.280 58.000 -0.035 0.000 1.139 119 F CB 0.830 39.812 39.000 -0.029 0.000 1.220 119 F HN 0.311 nan 8.300 nan 0.000 0.499 120 T N -1.959 112.689 114.554 0.156 0.000 2.876 120 T HA 0.205 4.565 4.350 0.017 0.000 0.289 120 T C 0.087 174.818 174.700 0.052 0.000 1.014 120 T CA -1.024 61.124 62.100 0.080 0.000 0.986 120 T CB 1.718 70.615 68.868 0.048 0.000 1.021 120 T HN 0.485 nan 8.240 nan 0.000 0.458 121 D N 0.235 120.655 120.400 0.034 0.000 2.379 121 D HA -0.036 4.614 4.640 0.017 0.000 0.243 121 D C 0.841 177.149 176.300 0.014 0.000 1.088 121 D CA 0.021 54.032 54.000 0.017 0.000 0.925 121 D CB -0.091 40.716 40.800 0.011 0.000 0.888 121 D HN 0.693 nan 8.370 nan 0.000 0.529 122 D N -0.727 119.685 120.400 0.020 0.000 2.424 122 D HA 0.154 4.804 4.640 0.017 0.000 0.220 122 D C 0.470 176.784 176.300 0.022 0.000 1.150 122 D CA -0.392 53.620 54.000 0.020 0.000 0.831 122 D CB -0.211 40.601 40.800 0.021 0.000 0.981 122 D HN 0.300 nan 8.370 nan 0.000 0.500 123 M N 0.540 120.152 119.600 0.021 0.000 2.516 123 M HA 0.330 4.820 4.480 0.017 0.000 0.168 123 M C 0.435 176.735 176.300 -0.000 0.000 0.973 123 M CA -0.802 54.507 55.300 0.015 0.000 0.887 123 M CB -0.787 31.826 32.600 0.022 0.000 3.022 123 M HN 0.292 nan 8.290 nan 0.000 0.377 124 C N -1.908 117.381 119.300 -0.018 0.000 2.626 124 C HA 0.212 4.682 4.460 0.017 0.000 0.266 124 C C 1.544 176.484 174.990 -0.084 0.000 1.317 124 C CA 0.717 59.701 59.018 -0.057 0.000 1.716 124 C CB -1.643 26.065 27.740 -0.052 0.000 1.819 124 C HN 0.897 nan 8.230 nan 0.000 0.578 125 E N 1.556 121.726 120.200 -0.050 0.000 2.338 125 E HA -0.038 4.322 4.350 0.017 0.000 0.197 125 E C 1.663 178.218 176.600 -0.075 0.000 1.007 125 E CA 0.813 57.183 56.400 -0.050 0.000 0.849 125 E CB -0.079 29.614 29.700 -0.011 0.000 0.774 125 E HN 0.735 nan 8.360 nan 0.000 0.506 126 I N 0.779 121.300 120.570 -0.082 0.000 2.277 126 I HA -0.193 3.987 4.170 0.017 0.000 0.243 126 I C 2.727 178.651 176.117 -0.321 0.000 1.094 126 I CA 0.813 62.065 61.300 -0.079 0.000 1.393 126 I CB -0.112 37.923 38.000 0.058 0.000 1.078 126 I HN -0.023 nan 8.210 nan 0.000 0.417 127 R N 0.831 120.976 120.500 -0.592 0.000 2.092 127 R HA -0.181 4.169 4.340 0.017 0.000 0.231 127 R C 2.280 178.261 176.300 -0.531 0.000 1.119 127 R CA 1.441 56.878 56.100 -1.105 0.000 0.970 127 R CB -0.066 29.680 30.300 -0.924 0.000 0.864 127 R HN 0.385 nan 8.270 nan 0.000 0.440 128 Q N 0.068 119.690 119.800 -0.298 0.000 2.030 128 Q HA -0.232 4.118 4.340 0.017 0.000 0.204 128 Q C 2.257 178.176 176.000 -0.135 0.000 0.986 128 Q CA 2.063 57.761 55.803 -0.175 0.000 0.843 128 Q CB -0.056 28.614 28.738 -0.112 0.000 0.904 128 Q HN 0.498 nan 8.270 nan 0.000 0.420 129 Q N 0.047 119.781 119.800 -0.111 0.000 2.096 129 Q HA -0.213 4.137 4.340 0.017 0.000 0.204 129 Q C 2.149 178.119 176.000 -0.050 0.000 0.982 129 Q CA 1.262 57.032 55.803 -0.055 0.000 0.850 129 Q CB -0.146 28.579 28.738 -0.021 0.000 0.901 129 Q HN 0.114 nan 8.270 nan 0.000 0.422 130 R N 0.997 121.442 120.500 -0.092 0.000 2.083 130 R HA -0.182 4.168 4.340 0.017 0.000 0.237 130 R C 2.124 178.383 176.300 -0.068 0.000 1.137 130 R CA 1.866 57.935 56.100 -0.052 0.000 0.951 130 R CB -0.167 30.102 30.300 -0.051 0.000 0.851 130 R HN 0.317 nan 8.270 nan 0.000 0.434 131 Q N -0.783 118.939 119.800 -0.130 0.000 2.077 131 Q HA -0.213 4.137 4.340 0.017 0.000 0.206 131 Q C 2.159 178.106 176.000 -0.089 0.000 0.989 131 Q CA 2.098 57.834 55.803 -0.113 0.000 0.853 131 Q CB -0.314 28.347 28.738 -0.127 0.000 0.907 131 Q HN 0.452 nan 8.270 nan 0.000 0.418 132 S N 0.490 116.147 115.700 -0.071 0.000 2.355 132 S HA -0.132 4.348 4.470 0.017 0.000 0.222 132 S C 2.157 176.732 174.600 -0.043 0.000 1.031 132 S CA 1.023 59.192 58.200 -0.052 0.000 0.993 132 S CB -0.276 62.901 63.200 -0.038 0.000 0.859 132 S HN 0.400 nan 8.310 nan 0.000 0.453 133 A N 0.924 123.730 122.820 -0.024 0.000 1.917 133 A HA -0.027 4.303 4.320 0.017 0.000 0.219 133 A C 2.402 179.967 177.584 -0.032 0.000 1.182 133 A CA 2.089 54.122 52.037 -0.006 0.000 0.633 133 A CB -1.095 17.939 19.000 0.057 0.000 0.819 133 A HN 0.553 nan 8.150 nan 0.000 0.448 134 V N -0.442 119.434 119.914 -0.063 0.000 2.649 134 V HA -0.116 4.015 4.120 0.017 0.000 0.248 134 V C 2.457 178.439 176.094 -0.188 0.000 1.054 134 V CA 1.400 63.599 62.300 -0.169 0.000 1.073 134 V CB -0.565 31.104 31.823 -0.257 0.000 0.699 134 V HN 0.535 nan 8.190 nan 0.000 0.463 135 L N -0.174 120.974 121.223 -0.126 0.000 2.056 135 L HA -0.188 4.163 4.340 0.017 0.000 0.207 135 L C 2.226 179.094 176.870 -0.004 0.000 1.078 135 L CA 1.823 56.622 54.840 -0.068 0.000 0.749 135 L CB -0.658 41.362 42.059 -0.064 0.000 0.901 135 L HN 0.320 nan 8.230 nan 0.000 0.433 136 D N -0.706 119.673 120.400 -0.034 0.000 2.103 136 D HA -0.277 4.373 4.640 0.017 0.000 0.190 136 D C 2.281 178.559 176.300 -0.036 0.000 0.997 136 D CA 1.746 55.723 54.000 -0.039 0.000 0.833 136 D CB -0.208 40.552 40.800 -0.066 0.000 0.961 136 D HN 0.359 nan 8.370 nan 0.000 0.447 137 C N -0.025 119.252 119.300 -0.039 0.000 2.413 137 C HA -0.183 4.287 4.460 0.017 0.000 0.277 137 C C 2.556 177.561 174.990 0.025 0.000 1.265 137 C CA 1.443 60.460 59.018 -0.003 0.000 1.752 137 C CB -1.286 26.489 27.740 0.059 0.000 1.998 137 C HN 0.445 nan 8.230 nan 0.000 0.489 138 H N 1.177 120.184 119.070 -0.105 0.000 2.270 138 H HA -0.018 4.548 4.556 0.017 0.000 0.299 138 H C 2.350 177.648 175.328 -0.051 0.000 1.077 138 H CA 3.420 59.410 56.048 -0.095 0.000 1.294 138 H CB -0.360 29.313 29.762 -0.149 0.000 1.371 138 H HN 0.413 nan 8.280 nan 0.000 0.491 139 K N 0.541 120.864 120.400 -0.129 0.000 2.059 139 K HA -0.134 4.197 4.320 0.017 0.000 0.212 139 K C 2.661 179.175 176.600 -0.143 0.000 1.050 139 K CA 1.779 57.969 56.287 -0.161 0.000 0.927 139 K CB -1.917 30.547 32.500 -0.060 0.000 0.714 139 K HN 0.648 nan 8.250 nan 0.000 0.447 140 G N 1.068 109.814 108.800 -0.090 0.000 2.514 140 G HA2 -0.239 3.731 3.960 0.017 0.000 0.217 140 G HA3 -0.239 3.731 3.960 0.017 0.000 0.217 140 G C 1.824 176.683 174.900 -0.070 0.000 1.198 140 G CA 1.326 46.388 45.100 -0.065 0.000 0.780 140 G HN 0.575 nan 8.290 nan 0.000 0.565 141 I N 0.946 121.477 120.570 -0.066 0.000 2.264 141 I HA -0.183 3.997 4.170 0.017 0.000 0.248 141 I C 2.926 178.989 176.117 -0.089 0.000 1.111 141 I CA 1.539 62.813 61.300 -0.043 0.000 1.382 141 I CB -0.528 37.487 38.000 0.025 0.000 1.060 141 I HN 0.132 nan 8.210 nan 0.000 0.418 142 T N 1.372 115.813 114.554 -0.188 0.000 2.821 142 T HA -0.058 4.302 4.350 0.017 0.000 0.267 142 T C 1.915 176.553 174.700 -0.104 0.000 1.046 142 T CA 1.083 63.074 62.100 -0.182 0.000 1.139 142 T CB -0.287 68.397 68.868 -0.307 0.000 0.871 142 T HN 0.222 nan 8.240 nan 0.000 0.454 143 L N 1.202 122.369 121.223 -0.093 0.000 1.961 143 L HA -0.104 4.246 4.340 0.017 0.000 0.210 143 L C 3.156 179.999 176.870 -0.045 0.000 1.072 143 L CA 1.448 56.252 54.840 -0.060 0.000 0.749 143 L CB -1.015 41.012 42.059 -0.053 0.000 0.889 143 L HN 0.215 nan 8.230 nan 0.000 0.432 144 A N 0.157 122.952 122.820 -0.042 0.000 1.971 144 A HA -0.247 4.083 4.320 0.017 0.000 0.222 144 A C 2.288 179.858 177.584 -0.024 0.000 1.182 144 A CA 2.072 54.091 52.037 -0.030 0.000 0.649 144 A CB -0.973 18.012 19.000 -0.024 0.000 0.818 144 A HN 0.423 nan 8.150 nan 0.000 0.458 145 L N -1.527 119.679 121.223 -0.028 0.000 2.056 145 L HA -0.152 4.198 4.340 0.017 0.000 0.207 145 L C 3.138 179.996 176.870 -0.019 0.000 1.078 145 L CA 1.081 55.909 54.840 -0.020 0.000 0.749 145 L CB -0.678 41.368 42.059 -0.021 0.000 0.901 145 L HN 0.471 nan 8.230 nan 0.000 0.433 146 A N 0.423 123.227 122.820 -0.026 0.000 1.873 146 A HA -0.188 4.142 4.320 0.017 0.000 0.215 146 A C 2.016 179.590 177.584 -0.018 0.000 1.186 146 A CA 1.672 53.696 52.037 -0.021 0.000 0.616 146 A CB -0.549 18.436 19.000 -0.026 0.000 0.823 146 A HN 0.425 nan 8.150 nan 0.000 0.442 147 N N 0.911 119.599 118.700 -0.020 0.000 2.104 147 N HA -0.160 4.590 4.740 0.017 0.000 0.190 147 N C 1.838 177.340 175.510 -0.014 0.000 1.024 147 N CA 1.706 54.745 53.050 -0.018 0.000 0.853 147 N CB -0.711 37.764 38.487 -0.021 0.000 1.008 147 N HN 0.480 nan 8.380 nan 0.000 0.424 148 A N 0.726 123.538 122.820 -0.013 0.000 1.940 148 A HA -0.085 4.245 4.320 0.017 0.000 0.219 148 A C 2.546 180.125 177.584 -0.008 0.000 1.176 148 A CA 1.357 53.389 52.037 -0.010 0.000 0.631 148 A CB -0.710 18.286 19.000 -0.007 0.000 0.814 148 A HN 0.132 nan 8.150 nan 0.000 0.446 149 V N -0.093 119.815 119.914 -0.009 0.000 2.323 149 V HA -0.100 4.030 4.120 0.017 0.000 0.244 149 V C 2.099 178.189 176.094 -0.007 0.000 1.041 149 V CA 1.653 63.949 62.300 -0.007 0.000 1.025 149 V CB -0.576 31.242 31.823 -0.007 0.000 0.656 149 V HN 0.618 nan 8.190 nan 0.000 0.451 150 R N 0.834 121.329 120.500 -0.008 0.000 4.624 150 R HA 0.188 4.538 4.340 0.017 0.000 0.214 150 R C 0.676 176.972 176.300 -0.007 0.000 2.026 150 R CA 0.755 56.851 56.100 -0.008 0.000 1.676 150 R CB -0.436 29.859 30.300 -0.009 0.000 1.291 150 R HN 0.446 nan 8.270 nan 0.000 0.739 151 R N -0.558 119.938 120.500 -0.007 0.000 2.451 151 R HA 0.110 4.460 4.340 0.017 0.000 0.320 151 R C 0.912 177.209 176.300 -0.005 0.000 0.731 151 R CA 0.409 56.506 56.100 -0.006 0.000 0.978 151 R CB -0.837 29.458 30.300 -0.007 0.000 1.654 151 R HN 0.410 nan 8.270 nan 0.000 0.520 152 G N 0.477 109.274 108.800 -0.005 0.000 2.205 152 G HA2 -0.393 3.577 3.960 0.017 0.000 0.269 152 G HA3 -0.393 3.577 3.960 0.017 0.000 0.269 152 G C 0.956 175.853 174.900 -0.004 0.000 0.977 152 G CA 0.910 46.007 45.100 -0.004 0.000 0.652 152 G HN 0.629 nan 8.290 nan 0.000 0.539 153 Q N -0.730 119.067 119.800 -0.004 0.000 2.373 153 Q HA 0.527 4.877 4.340 0.017 0.000 0.206 153 Q C 0.925 176.923 176.000 -0.004 0.000 0.942 153 Q CA 0.906 56.706 55.803 -0.004 0.000 0.953 153 Q CB 0.117 28.852 28.738 -0.004 0.000 1.022 153 Q HN 1.326 nan 8.270 nan 0.000 0.502 154 L N 0.487 121.707 121.223 -0.004 0.000 2.727 154 L HA 0.333 4.683 4.340 0.017 0.000 0.255 154 L C -2.726 174.142 176.870 -0.003 0.000 0.983 154 L CA -1.863 52.974 54.840 -0.004 0.000 0.945 154 L CB 0.457 42.513 42.059 -0.004 0.000 1.242 154 L HN -0.167 nan 8.230 nan 0.000 0.449 155 P HA -0.006 nan 4.420 nan 0.000 0.252 155 P C 1.522 178.820 177.300 -0.002 0.000 1.147 155 P CA 1.350 64.448 63.100 -0.003 0.000 0.779 155 P CB 0.493 32.192 31.700 -0.003 0.000 0.733 156 G N 3.492 112.290 108.800 -0.002 0.000 2.564 156 G HA2 -0.233 3.737 3.960 0.017 0.000 0.217 156 G HA3 -0.233 3.737 3.960 0.017 0.000 0.217 156 G C 0.653 175.553 174.900 -0.001 0.000 1.120 156 G CA 0.349 45.448 45.100 -0.002 0.000 0.752 156 G HN 0.688 nan 8.290 nan 0.000 0.558 157 E N 0.250 120.449 120.200 -0.000 0.000 2.789 157 E HA 0.292 4.652 4.350 0.017 0.000 0.208 157 E C -0.068 176.534 176.600 0.003 0.000 0.988 157 E CA -0.797 55.604 56.400 0.001 0.000 1.092 157 E CB 0.310 30.011 29.700 0.002 0.000 1.066 157 E HN 0.017 nan 8.360 nan 0.000 0.465 158 L N 2.629 123.854 121.223 0.003 0.000 2.678 158 L HA -0.052 4.298 4.340 0.017 0.000 0.285 158 L C 0.630 177.504 176.870 0.008 0.000 1.233 158 L CA 1.056 55.900 54.840 0.006 0.000 0.920 158 L CB -0.315 41.748 42.059 0.005 0.000 1.176 158 L HN 0.347 nan 8.230 nan 0.000 0.495 159 D N 2.959 123.367 120.400 0.013 0.000 2.349 159 D HA 0.140 4.790 4.640 0.017 0.000 0.266 159 D C 0.882 177.194 176.300 0.021 0.000 1.293 159 D CA 0.436 54.446 54.000 0.017 0.000 0.926 159 D CB 1.313 42.126 40.800 0.022 0.000 1.090 159 D HN 0.620 nan 8.370 nan 0.000 0.502 160 A N 4.409 127.237 122.820 0.013 0.000 1.835 160 A HA -0.199 4.131 4.320 0.017 0.000 0.215 160 A C 2.145 179.742 177.584 0.022 0.000 1.199 160 A CA 2.346 54.387 52.037 0.006 0.000 0.615 160 A CB -1.179 17.812 19.000 -0.015 0.000 0.838 160 A HN 0.643 nan 8.150 nan 0.000 0.444 161 E N -0.185 120.036 120.200 0.036 0.000 2.130 161 E HA -0.278 4.082 4.350 0.017 0.000 0.196 161 E C 2.115 178.807 176.600 0.153 0.000 0.998 161 E CA 1.894 58.357 56.400 0.104 0.000 0.806 161 E CB -0.589 29.182 29.700 0.117 0.000 0.738 161 E HN 0.728 nan 8.360 nan 0.000 0.459 162 R N -1.028 119.527 120.500 0.092 0.000 2.127 162 R HA 0.288 4.638 4.340 0.017 0.000 0.217 162 R C 2.811 179.164 176.300 0.088 0.000 1.074 162 R CA 0.851 57.002 56.100 0.085 0.000 0.991 162 R CB -0.058 30.276 30.300 0.056 0.000 0.895 162 R HN 0.428 nan 8.270 nan 0.000 0.450 163 A N 1.154 124.016 122.820 0.070 0.000 1.933 163 A HA -0.120 4.211 4.320 0.017 0.000 0.218 163 A C 2.293 179.933 177.584 0.094 0.000 1.175 163 A CA 1.726 53.802 52.037 0.064 0.000 0.628 163 A CB -0.537 18.486 19.000 0.039 0.000 0.814 163 A HN 0.380 nan 8.150 nan 0.000 0.444 164 A N -0.593 122.289 122.820 0.103 0.000 1.898 164 A HA 0.016 4.347 4.320 0.017 0.000 0.216 164 A C 2.191 179.918 177.584 0.237 0.000 1.181 164 A CA 1.721 53.838 52.037 0.134 0.000 0.620 164 A CB -0.878 18.148 19.000 0.043 0.000 0.819 164 A HN 0.397 nan 8.150 nan 0.000 0.442 165 V N -0.212 119.843 119.914 0.235 0.000 2.515 165 V HA -0.206 3.925 4.120 0.017 0.000 0.250 165 V C 2.947 179.175 176.094 0.224 0.000 1.058 165 V CA 1.800 64.221 62.300 0.201 0.000 1.064 165 V CB -1.049 30.834 31.823 0.100 0.000 0.675 165 V HN 0.603 nan 8.190 nan 0.000 0.461 166 A N -1.228 121.699 122.820 0.178 0.000 2.014 166 A HA -0.088 4.243 4.320 0.017 0.000 0.218 166 A C 2.223 179.933 177.584 0.211 0.000 1.163 166 A CA 1.365 53.501 52.037 0.166 0.000 0.652 166 A CB -0.318 18.747 19.000 0.108 0.000 0.808 166 A HN 0.375 nan 8.150 nan 0.000 0.449 167 M N -1.781 117.949 119.600 0.217 0.000 2.134 167 M HA 0.022 4.512 4.480 0.017 0.000 0.262 167 M C 2.132 178.597 176.300 0.276 0.000 1.076 167 M CA 1.336 56.776 55.300 0.233 0.000 1.143 167 M CB -0.905 31.802 32.600 0.179 0.000 1.346 167 M HN 0.566 nan 8.290 nan 0.000 0.421 168 F N 1.332 121.365 119.950 0.138 0.000 2.120 168 F HA -0.267 4.270 4.527 0.016 0.000 0.300 168 F C 2.199 178.073 175.800 0.123 0.000 1.095 168 F CA 2.164 60.233 58.000 0.116 0.000 1.249 168 F CB -0.338 38.724 39.000 0.103 0.000 0.995 168 F HN 0.173 nan 8.300 nan 0.000 0.480 169 A N -0.649 122.361 122.820 0.316 0.000 1.933 169 A HA -0.251 4.079 4.320 0.017 0.000 0.218 169 A C 2.066 179.708 177.584 0.097 0.000 1.175 169 A CA 1.752 53.907 52.037 0.197 0.000 0.628 169 A CB -1.572 17.574 19.000 0.244 0.000 0.814 169 A HN 0.724 nan 8.150 nan 0.000 0.444 170 Y N 0.082 120.407 120.300 0.040 0.000 2.243 170 Y HA -0.042 4.518 4.550 0.017 0.000 0.293 170 Y C 2.173 178.092 175.900 0.030 0.000 1.124 170 Y CA 1.604 59.733 58.100 0.049 0.000 1.159 170 Y CB -0.299 38.211 38.460 0.083 0.000 1.008 170 Y HN 0.027 nan 8.280 nan 0.000 0.527 171 V N 0.878 120.718 119.914 -0.122 0.000 2.307 171 V HA -0.283 3.847 4.120 0.017 0.000 0.245 171 V C 2.042 177.993 176.094 -0.239 0.000 1.045 171 V CA 2.318 64.519 62.300 -0.164 0.000 1.024 171 V CB -0.844 30.958 31.823 -0.035 0.000 0.651 171 V HN 0.442 nan 8.190 nan 0.000 0.449 172 D N 0.458 120.636 120.400 -0.369 0.000 2.106 172 D HA -0.158 4.492 4.640 0.017 0.000 0.191 172 D C 2.135 178.345 176.300 -0.149 0.000 0.997 172 D CA 1.727 55.529 54.000 -0.330 0.000 0.834 172 D CB -0.441 39.986 40.800 -0.621 0.000 0.956 172 D HN 0.376 nan 8.370 nan 0.000 0.448 173 G N -0.410 108.303 108.800 -0.146 0.000 2.484 173 G HA2 -0.153 3.817 3.960 0.017 0.000 0.218 173 G HA3 -0.153 3.817 3.960 0.017 0.000 0.218 173 G C 1.481 176.288 174.900 -0.155 0.000 1.130 173 G CA 0.505 45.552 45.100 -0.089 0.000 0.784 173 G HN 0.304 nan 8.290 nan 0.000 0.543 174 L N 0.538 121.589 121.223 -0.287 0.000 2.072 174 L HA 0.188 4.538 4.340 0.017 0.000 0.205 174 L C 2.634 179.365 176.870 -0.232 0.000 1.079 174 L CA 1.175 55.792 54.840 -0.371 0.000 0.752 174 L CB -0.274 41.393 42.059 -0.654 0.000 0.906 174 L HN 0.217 nan 8.230 nan 0.000 0.436 175 I N -0.654 119.834 120.570 -0.136 0.000 2.142 175 I HA -0.329 3.851 4.170 0.017 0.000 0.240 175 I C 2.704 178.752 176.117 -0.116 0.000 1.078 175 I CA 1.643 62.901 61.300 -0.071 0.000 1.343 175 I CB -0.379 37.562 38.000 -0.097 0.000 1.046 175 I HN 0.257 nan 8.210 nan 0.000 0.405 176 R N 0.681 121.035 120.500 -0.243 0.000 2.127 176 R HA -0.201 4.149 4.340 0.017 0.000 0.238 176 R C 2.548 178.839 176.300 -0.015 0.000 1.134 176 R CA 1.249 57.214 56.100 -0.224 0.000 0.975 176 R CB -0.147 30.106 30.300 -0.079 0.000 0.865 176 R HN 0.141 nan 8.270 nan 0.000 0.447 177 R N 0.014 120.490 120.500 -0.041 0.000 2.070 177 R HA -0.195 4.155 4.340 0.017 0.000 0.233 177 R C 1.789 178.072 176.300 -0.028 0.000 1.137 177 R CA 1.955 58.028 56.100 -0.046 0.000 0.945 177 R CB -1.044 29.188 30.300 -0.114 0.000 0.845 177 R HN 0.452 nan 8.270 nan 0.000 0.430 178 W N 1.234 122.406 121.300 -0.213 0.000 2.363 178 W HA -0.143 4.527 4.660 0.016 0.000 0.296 178 W C 1.826 178.281 176.519 -0.107 0.000 1.212 178 W CA 1.293 58.523 57.345 -0.192 0.000 1.260 178 W CB -0.328 28.988 29.460 -0.240 0.000 1.131 178 W HN 0.050 nan 8.180 nan 0.000 0.530 179 L N -0.023 121.214 121.223 0.023 0.000 2.083 179 L HA -0.206 4.144 4.340 0.017 0.000 0.209 179 L C 2.385 179.180 176.870 -0.125 0.000 1.083 179 L CA 0.866 55.647 54.840 -0.098 0.000 0.752 179 L CB -1.004 41.098 42.059 0.072 0.000 0.899 179 L HN 0.105 nan 8.230 nan 0.000 0.433 180 L N -0.515 120.672 121.223 -0.060 0.000 2.044 180 L HA 0.006 4.356 4.340 0.017 0.000 0.205 180 L C 0.637 177.391 176.870 -0.194 0.000 1.075 180 L CA 1.737 56.491 54.840 -0.144 0.000 0.747 180 L CB 0.161 42.155 42.059 -0.109 0.000 0.903 180 L HN 0.065 nan 8.230 nan 0.000 0.435 181 L N 0.462 121.562 121.223 -0.204 0.000 2.490 181 L HA 0.314 4.664 4.340 0.017 0.000 0.256 181 L C -1.770 174.930 176.870 -0.283 0.000 1.089 181 L CA -1.152 53.565 54.840 -0.205 0.000 0.916 181 L CB 1.280 43.264 42.059 -0.124 0.000 1.188 181 L HN -0.082 nan 8.230 nan 0.000 0.476 182 P HA -0.137 nan 4.420 nan 0.000 0.216 182 P C 0.277 177.450 177.300 -0.213 0.000 1.153 182 P CA 1.168 63.867 63.100 -0.667 0.000 0.848 182 P CB 0.270 31.464 31.700 -0.842 0.000 0.787 183 D N -0.308 120.008 120.400 -0.140 0.000 2.395 183 D HA 0.007 4.657 4.640 0.017 0.000 0.250 183 D C 1.165 177.462 176.300 -0.005 0.000 1.203 183 D CA 0.578 54.556 54.000 -0.037 0.000 0.872 183 D CB -0.359 40.419 40.800 -0.038 0.000 0.941 183 D HN 0.315 nan 8.370 nan 0.000 0.504 184 S N -1.526 114.170 115.700 -0.007 0.000 2.787 184 S HA 0.175 4.656 4.470 0.017 0.000 0.255 184 S C 0.132 174.766 174.600 0.057 0.000 1.051 184 S CA -0.361 57.852 58.200 0.022 0.000 1.124 184 S CB 0.702 63.893 63.200 -0.015 0.000 1.104 184 S HN -0.062 nan 8.310 nan 0.000 0.623 185 V N 2.813 122.768 119.914 0.068 0.000 2.629 185 V HA 0.337 4.467 4.120 0.017 0.000 0.263 185 V C -0.933 175.258 176.094 0.161 0.000 0.959 185 V CA -0.603 61.713 62.300 0.026 0.000 0.869 185 V CB 1.018 32.710 31.823 -0.217 0.000 1.060 185 V HN 0.373 nan 8.190 nan 0.000 0.474 186 D N 2.972 123.517 120.400 0.242 0.000 2.606 186 D HA 0.005 4.655 4.640 0.017 0.000 0.234 186 D C 1.133 177.569 176.300 0.227 0.000 1.140 186 D CA 0.088 54.225 54.000 0.228 0.000 1.182 186 D CB 0.581 41.497 40.800 0.193 0.000 1.130 186 D HN 0.379 nan 8.370 nan 0.000 0.485 187 L N 3.109 124.367 121.223 0.058 0.000 2.042 187 L HA -0.111 4.239 4.340 0.017 0.000 0.210 187 L C 1.833 178.666 176.870 -0.061 0.000 1.076 187 L CA 1.406 56.126 54.840 -0.200 0.000 0.749 187 L CB -0.563 41.101 42.059 -0.658 0.000 0.893 187 L HN 0.434 nan 8.230 nan 0.000 0.432 188 L N -0.723 120.493 121.223 -0.011 0.000 1.993 188 L HA 0.078 4.428 4.340 0.017 0.000 0.206 188 L C 2.438 179.347 176.870 0.065 0.000 1.074 188 L CA 2.022 56.875 54.840 0.020 0.000 0.746 188 L CB -1.508 40.573 42.059 0.036 0.000 0.896 188 L HN 0.269 nan 8.230 nan 0.000 0.435 189 G N -0.995 107.855 108.800 0.084 0.000 2.547 189 G HA2 -0.286 3.684 3.960 0.017 0.000 0.221 189 G HA3 -0.286 3.684 3.960 0.017 0.000 0.221 189 G C 0.785 175.730 174.900 0.076 0.000 1.140 189 G CA 1.378 46.525 45.100 0.079 0.000 0.760 189 G HN 0.539 nan 8.290 nan 0.000 0.583 190 D N 0.183 120.656 120.400 0.121 0.000 2.772 190 D HA 0.208 4.858 4.640 0.017 0.000 0.272 190 D C 2.232 178.608 176.300 0.127 0.000 1.314 190 D CA -0.005 54.038 54.000 0.073 0.000 0.835 190 D CB 0.749 41.549 40.800 0.000 0.000 1.080 190 D HN 0.248 nan 8.370 nan 0.000 0.482 191 V N -0.812 119.181 119.914 0.132 0.000 2.282 191 V HA -0.300 3.830 4.120 0.017 0.000 0.249 191 V C 2.157 178.330 176.094 0.132 0.000 1.057 191 V CA 1.467 63.852 62.300 0.142 0.000 1.032 191 V CB -0.636 31.256 31.823 0.114 0.000 0.645 191 V HN 0.156 nan 8.190 nan 0.000 0.447 192 E N 0.893 121.135 120.200 0.071 0.000 2.077 192 E HA -0.225 4.136 4.350 0.017 0.000 0.193 192 E C 2.589 179.192 176.600 0.004 0.000 0.989 192 E CA 1.945 58.373 56.400 0.047 0.000 0.800 192 E CB -0.310 29.402 29.700 0.020 0.000 0.746 192 E HN 0.770 nan 8.360 nan 0.000 0.452 193 K N 0.646 120.991 120.400 -0.093 0.000 2.057 193 K HA -0.193 4.137 4.320 0.017 0.000 0.207 193 K C 1.516 177.986 176.600 -0.215 0.000 1.049 193 K CA 1.656 57.808 56.287 -0.224 0.000 0.931 193 K CB -1.500 30.759 32.500 -0.401 0.000 0.714 193 K HN 0.281 nan 8.250 nan 0.000 0.440 194 W N 0.073 121.360 121.300 -0.022 0.000 2.358 194 W HA -0.078 4.593 4.660 0.018 0.000 0.303 194 W C 2.173 178.758 176.519 0.111 0.000 1.208 194 W CA 0.707 58.044 57.345 -0.013 0.000 1.274 194 W CB -0.362 28.947 29.460 -0.253 0.000 1.138 194 W HN 0.065 nan 8.180 nan 0.000 0.515 195 V N 0.411 120.515 119.914 0.317 0.000 2.307 195 V HA -0.277 3.853 4.120 0.017 0.000 0.245 195 V C 1.799 178.015 176.094 0.202 0.000 1.045 195 V CA 2.116 64.618 62.300 0.337 0.000 1.024 195 V CB -0.786 31.204 31.823 0.279 0.000 0.651 195 V HN 0.058 nan 8.190 nan 0.000 0.449 196 D N -0.160 120.302 120.400 0.104 0.000 2.144 196 D HA -0.130 4.520 4.640 0.017 0.000 0.199 196 D C 2.278 178.571 176.300 -0.012 0.000 0.984 196 D CA 1.715 55.733 54.000 0.030 0.000 0.834 196 D CB -0.377 40.419 40.800 -0.007 0.000 0.955 196 D HN 0.375 nan 8.370 nan 0.000 0.465 197 T N -0.298 114.246 114.554 -0.018 0.000 2.759 197 T HA -0.108 4.252 4.350 0.017 0.000 0.269 197 T C 1.868 176.426 174.700 -0.235 0.000 1.042 197 T CA 1.494 63.536 62.100 -0.097 0.000 1.140 197 T CB -0.413 68.432 68.868 -0.039 0.000 0.864 197 T HN 0.275 nan 8.240 nan 0.000 0.455 198 G N 0.517 109.155 108.800 -0.269 0.000 2.453 198 G HA2 0.049 4.020 3.960 0.017 0.000 0.215 198 G HA3 0.049 4.020 3.960 0.017 0.000 0.215 198 G C 1.477 176.284 174.900 -0.155 0.000 1.147 198 G CA -0.009 44.809 45.100 -0.470 0.000 0.802 198 G HN 0.417 nan 8.290 nan 0.000 0.535 199 L N 0.708 121.906 121.223 -0.041 0.000 2.093 199 L HA -0.030 4.320 4.340 0.017 0.000 0.208 199 L C 2.383 179.230 176.870 -0.038 0.000 1.085 199 L CA 0.990 55.822 54.840 -0.014 0.000 0.755 199 L CB -0.264 41.804 42.059 0.015 0.000 0.904 199 L HN 0.061 nan 8.230 nan 0.000 0.435 200 D N -0.252 120.113 120.400 -0.057 0.000 2.149 200 D HA -0.261 4.389 4.640 0.017 0.000 0.198 200 D C 2.130 178.393 176.300 -0.062 0.000 0.990 200 D CA 1.265 55.231 54.000 -0.056 0.000 0.839 200 D CB -0.180 40.582 40.800 -0.062 0.000 0.948 200 D HN 0.290 nan 8.370 nan 0.000 0.460 201 M N 0.145 119.688 119.600 -0.096 0.000 2.144 201 M HA -0.171 4.319 4.480 0.017 0.000 0.260 201 M C 1.725 178.000 176.300 -0.043 0.000 1.067 201 M CA 1.315 56.565 55.300 -0.082 0.000 1.095 201 M CB 0.035 32.554 32.600 -0.134 0.000 1.365 201 M HN -0.006 nan 8.290 nan 0.000 0.406 202 L N -0.250 120.952 121.223 -0.034 0.000 2.478 202 L HA -0.103 4.247 4.340 0.017 0.000 0.223 202 L C 2.200 179.066 176.870 -0.007 0.000 1.140 202 L CA 0.960 55.794 54.840 -0.010 0.000 0.842 202 L CB -0.345 41.715 42.059 0.002 0.000 0.953 202 L HN 0.524 nan 8.230 nan 0.000 0.452 203 R N -1.596 118.896 120.500 -0.013 0.000 2.444 203 R HA 0.134 4.484 4.340 0.017 0.000 0.201 203 R C 1.754 178.046 176.300 -0.012 0.000 0.861 203 R CA -0.177 55.917 56.100 -0.010 0.000 1.034 203 R CB -0.288 30.006 30.300 -0.010 0.000 1.347 203 R HN 0.045 nan 8.270 nan 0.000 0.659 204 L N 1.704 122.916 121.223 -0.018 0.000 2.418 204 L HA 0.187 4.537 4.340 0.017 0.000 0.218 204 L C 0.878 177.739 176.870 -0.015 0.000 1.125 204 L CA 0.200 55.030 54.840 -0.018 0.000 0.835 204 L CB 0.168 42.213 42.059 -0.024 0.000 0.953 204 L HN 0.180 nan 8.230 nan 0.000 0.454 205 S N 0.855 116.546 115.700 -0.015 0.000 2.439 205 S HA 0.202 4.682 4.470 0.017 0.000 0.282 205 S C -1.223 173.375 174.600 -0.003 0.000 1.170 205 S CA -1.511 56.683 58.200 -0.009 0.000 1.054 205 S CB 0.907 64.101 63.200 -0.009 0.000 0.956 205 S HN -0.040 nan 8.310 nan 0.000 0.490 206 P HA -0.029 nan 4.420 nan 0.000 0.218 206 P C 1.297 178.600 177.300 0.005 0.000 1.149 206 P CA 1.152 64.252 63.100 0.001 0.000 0.817 206 P CB -0.099 31.602 31.700 0.001 0.000 0.785 207 A N 0.173 122.996 122.820 0.006 0.000 1.972 207 A HA -0.096 4.235 4.320 0.017 0.000 0.219 207 A C 2.184 179.776 177.584 0.014 0.000 1.169 207 A CA 1.064 53.107 52.037 0.010 0.000 0.635 207 A CB -1.565 17.442 19.000 0.012 0.000 0.810 207 A HN 0.162 nan 8.150 nan 0.000 0.446 208 L N -0.625 120.606 121.223 0.013 0.000 2.650 208 L HA 0.037 4.387 4.340 0.017 0.000 0.235 208 L C 0.746 177.624 176.870 0.014 0.000 1.149 208 L CA 0.018 54.868 54.840 0.017 0.000 0.887 208 L CB -0.277 41.793 42.059 0.017 0.000 1.021 208 L HN 0.271 nan 8.230 nan 0.000 0.441 209 R N -0.162 120.344 120.500 0.010 0.000 2.536 209 R HA 0.355 4.705 4.340 0.017 0.000 0.279 209 R C 0.206 176.511 176.300 0.009 0.000 1.001 209 R CA -0.778 55.326 56.100 0.008 0.000 1.027 209 R CB 1.359 31.662 30.300 0.005 0.000 1.096 209 R HN -0.052 nan 8.270 nan 0.000 0.502 210 K N 0.000 120.405 120.400 0.008 0.000 2.780 210 K HA 0.000 4.330 4.320 0.017 0.000 0.191 210 K CA 0.000 56.292 56.287 0.008 0.000 0.838 210 K CB 0.000 32.504 32.500 0.007 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543