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 1dub_1_B DATA FIRST_RESID 32 DATA SEQUENCE NFQYIITEKK GKNSSVGLIQ LNRPKALNAL CNGLIEELNQ ALETFEEDPA DATA SEQUENCE VGAIVLTGGE KAFAAGADIK EMQNRTFQDC YSGKFLSHWD HITRIKKPVI DATA SEQUENCE AAVNGYALGG GCELAMMCDI IYAGEKAQFG QPEILLGTIP GAGGTQRLTR DATA SEQUENCE AVGKSLAMEM VLTGDRISAQ DAKQAGLVSK IFPVETLVEE AIQCAEKIAN DATA SEQUENCE NSKIIVAMAK ESVNAAFEMT LTEGNKLEKK LFYSTFATDD RREGMSAFVE DATA SEQUENCE KRKANFKDH 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.392 175.510 -0.197 0.000 1.280 32 N CA 0.000 52.870 53.050 -0.300 0.000 0.885 32 N CB 0.000 38.386 38.487 -0.168 0.000 1.341 33 F N 0.895 120.802 119.950 -0.072 0.000 2.484 33 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 33 F C 1.950 177.674 175.800 -0.126 0.000 1.101 33 F CA 0.047 57.998 58.000 -0.082 0.000 1.251 33 F CB 1.518 40.482 39.000 -0.060 0.000 1.132 33 F HN 0.668 nan 8.300 nan 0.000 0.570 34 Q N 1.958 121.768 119.800 0.017 0.000 2.134 34 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 34 Q C 0.954 176.737 176.000 -0.361 0.000 0.958 34 Q CA 1.275 56.903 55.803 -0.292 0.000 0.840 34 Q CB 0.046 28.419 28.738 -0.609 0.000 0.918 34 Q HN 0.770 nan 8.270 nan 0.000 0.467 35 Y N -0.146 120.154 120.300 0.000 0.000 2.478 35 Y HA 0.261 4.811 4.550 -0.000 0.000 0.261 35 Y C 0.855 176.699 175.900 -0.093 0.000 1.127 35 Y CA -0.251 57.816 58.100 -0.055 0.000 1.288 35 Y CB 0.463 38.869 38.460 -0.090 0.000 1.084 35 Y HN 0.097 nan 8.280 nan 0.000 0.530 36 I N -2.690 117.887 120.570 0.011 0.000 3.074 36 I HA 0.600 4.770 4.170 -0.000 0.000 0.310 36 I C -1.172 174.968 176.117 0.038 0.000 1.153 36 I CA -1.401 59.865 61.300 -0.057 0.000 0.993 36 I CB 2.897 40.749 38.000 -0.247 0.000 1.237 36 I HN -0.276 nan 8.210 nan 0.000 0.443 37 I N 2.913 123.508 120.570 0.042 0.000 2.410 37 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 37 I C -0.104 176.086 176.117 0.121 0.000 1.009 37 I CA -0.409 60.952 61.300 0.101 0.000 1.111 37 I CB 2.160 40.200 38.000 0.068 0.000 1.262 37 I HN 0.753 nan 8.210 nan 0.000 0.443 38 T N 1.833 116.499 114.554 0.187 0.000 2.925 38 T HA 0.681 5.030 4.350 -0.000 0.000 0.285 38 T C -0.550 174.288 174.700 0.230 0.000 1.021 38 T CA -0.675 61.562 62.100 0.227 0.000 1.042 38 T CB 2.573 71.545 68.868 0.173 0.000 1.037 38 T HN 0.630 nan 8.240 nan 0.000 0.481 39 E N 0.375 120.760 120.200 0.308 0.000 2.375 39 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 39 E C -1.456 175.266 176.600 0.202 0.000 0.972 39 E CA -0.822 55.701 56.400 0.204 0.000 0.782 39 E CB 2.079 31.846 29.700 0.113 0.000 1.229 39 E HN 0.594 nan 8.360 nan 0.000 0.439 40 K N 3.040 123.519 120.400 0.130 0.000 2.240 40 K HA 0.416 4.736 4.320 -0.000 0.000 0.271 40 K C -0.482 176.111 176.600 -0.011 0.000 1.018 40 K CA -0.410 55.893 56.287 0.026 0.000 0.874 40 K CB 1.249 33.794 32.500 0.075 0.000 1.098 40 K HN 0.253 nan 8.250 nan 0.000 0.458 41 K N 0.794 121.158 120.400 -0.061 0.000 2.208 41 K HA 0.632 4.952 4.320 -0.000 0.000 0.241 41 K C -0.115 176.452 176.600 -0.054 0.000 1.087 41 K CA -0.948 55.313 56.287 -0.043 0.000 0.883 41 K CB 1.573 34.052 32.500 -0.036 0.000 1.360 41 K HN 0.712 nan 8.250 nan 0.000 0.496 42 G N 1.321 110.097 108.800 -0.040 0.000 2.814 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.677 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.677 42 G C -0.722 174.163 174.900 -0.026 0.000 1.429 42 G CA -0.159 44.919 45.100 -0.037 0.000 0.868 42 G HN 0.644 nan 8.290 nan 0.000 0.553 43 K N 0.758 121.147 120.400 -0.019 0.000 2.511 43 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 43 K C 1.156 177.750 176.600 -0.010 0.000 1.008 43 K CA 0.912 57.193 56.287 -0.011 0.000 1.050 43 K CB -0.068 32.429 32.500 -0.005 0.000 0.889 43 K HN 0.871 nan 8.250 nan 0.000 0.484 44 N N 2.242 120.939 118.700 -0.006 0.000 2.714 44 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 44 N C -1.048 174.459 175.510 -0.006 0.000 1.117 44 N CA 1.458 54.507 53.050 -0.002 0.000 0.719 44 N CB -1.801 36.687 38.487 0.002 0.000 1.081 44 N HN 0.688 nan 8.380 nan 0.000 0.557 45 S N -2.516 113.176 115.700 -0.012 0.000 3.559 45 S HA -0.231 4.239 4.470 -0.000 0.000 0.369 45 S C 1.211 175.788 174.600 -0.038 0.000 0.987 45 S CA 0.907 59.095 58.200 -0.020 0.000 1.187 45 S CB -1.500 61.700 63.200 -0.000 0.000 0.914 45 S HN 0.814 nan 8.310 nan 0.000 0.480 46 S N -1.744 113.928 115.700 -0.047 0.000 2.496 46 S HA 0.244 4.714 4.470 -0.000 0.000 0.224 46 S C 0.597 175.130 174.600 -0.111 0.000 0.996 46 S CA 0.157 58.323 58.200 -0.057 0.000 0.927 46 S CB 0.240 63.420 63.200 -0.033 0.000 0.774 46 S HN 0.389 nan 8.310 nan 0.000 0.524 47 V N 1.830 121.660 119.914 -0.140 0.000 2.427 47 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 47 V C 0.595 176.463 176.094 -0.377 0.000 1.034 47 V CA -0.442 61.731 62.300 -0.212 0.000 0.893 47 V CB 1.154 32.889 31.823 -0.148 0.000 0.982 47 V HN 0.404 nan 8.190 nan 0.000 0.452 48 G N 4.302 112.706 108.800 -0.660 0.000 2.377 48 G HA2 0.535 4.495 3.960 -0.000 0.000 0.316 48 G HA3 0.535 4.495 3.960 -0.000 0.000 0.316 48 G C -0.967 173.507 174.900 -0.710 0.000 1.115 48 G CA -0.377 43.825 45.100 -1.498 0.000 0.952 48 G HN 0.594 nan 8.290 nan 0.000 0.441 49 L N 4.062 125.140 121.223 -0.242 0.000 2.260 49 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 49 L C -0.404 176.602 176.870 0.227 0.000 1.057 49 L CA -0.535 54.320 54.840 0.025 0.000 0.811 49 L CB 0.636 42.710 42.059 0.025 0.000 1.184 49 L HN 0.393 nan 8.230 nan 0.000 0.429 50 I N 5.091 125.777 120.570 0.193 0.000 2.378 50 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 50 I C -0.413 175.737 176.117 0.054 0.000 0.992 50 I CA -0.436 60.957 61.300 0.154 0.000 1.154 50 I CB 1.649 39.718 38.000 0.117 0.000 1.315 50 I HN 0.606 nan 8.210 nan 0.000 0.448 51 Q N 7.057 126.871 119.800 0.024 0.000 2.327 51 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 51 Q C -1.274 174.690 176.000 -0.060 0.000 1.022 51 Q CA -0.773 55.025 55.803 -0.009 0.000 0.773 51 Q CB 1.624 30.375 28.738 0.022 0.000 1.251 51 Q HN 0.627 nan 8.270 nan 0.000 0.457 52 L N 3.912 125.058 121.223 -0.128 0.000 2.500 52 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 52 L C 0.081 176.903 176.870 -0.080 0.000 1.149 52 L CA 0.120 54.867 54.840 -0.156 0.000 0.897 52 L CB -0.017 41.875 42.059 -0.278 0.000 1.178 52 L HN 0.577 nan 8.230 nan 0.000 0.473 53 N N 4.362 123.044 118.700 -0.030 0.000 2.851 53 N HA 0.227 4.967 4.740 -0.000 0.000 0.248 53 N C -0.450 175.089 175.510 0.048 0.000 1.221 53 N CA -0.335 52.719 53.050 0.007 0.000 0.847 53 N CB 0.395 38.892 38.487 0.017 0.000 1.150 53 N HN 0.485 nan 8.380 nan 0.000 0.507 54 R N 3.431 123.953 120.500 0.036 0.000 2.570 54 R HA 0.218 4.558 4.340 -0.000 0.000 0.246 54 R C -1.998 174.323 176.300 0.035 0.000 1.417 54 R CA -1.060 55.083 56.100 0.073 0.000 1.525 54 R CB 0.693 31.048 30.300 0.091 0.000 1.403 54 R HN 0.304 nan 8.270 nan 0.000 0.754 55 P HA -0.183 nan 4.420 nan 0.000 0.218 55 P C 0.235 177.555 177.300 0.033 0.000 1.148 55 P CA 1.202 64.319 63.100 0.028 0.000 0.822 55 P CB 0.398 32.114 31.700 0.027 0.000 0.784 56 K N 0.264 120.686 120.400 0.036 0.000 2.209 56 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 56 K C 1.937 178.555 176.600 0.030 0.000 1.048 56 K CA 1.417 57.724 56.287 0.034 0.000 0.940 56 K CB -0.491 32.031 32.500 0.037 0.000 0.729 56 K HN 0.115 nan 8.250 nan 0.000 0.451 57 A N 0.318 123.155 122.820 0.028 0.000 2.574 57 A HA 0.278 4.598 4.320 -0.000 0.000 0.283 57 A C 0.155 177.744 177.584 0.008 0.000 1.270 57 A CA -0.392 51.655 52.037 0.016 0.000 0.945 57 A CB -0.310 18.697 19.000 0.012 0.000 1.127 57 A HN 0.278 nan 8.150 nan 0.000 0.522 58 L N -0.381 120.854 121.223 0.020 0.000 3.781 58 L HA -0.320 4.020 4.340 -0.000 0.000 0.426 58 L C 0.011 176.882 176.870 0.003 0.000 1.197 58 L CA 0.487 55.346 54.840 0.031 0.000 0.907 58 L CB -1.881 40.203 42.059 0.042 0.000 1.812 58 L HN 0.692 nan 8.230 nan 0.000 0.956 59 N N -2.959 115.726 118.700 -0.024 0.000 2.741 59 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 59 N C 0.572 176.021 175.510 -0.101 0.000 1.115 59 N CA 1.303 54.306 53.050 -0.079 0.000 0.724 59 N CB -0.911 37.500 38.487 -0.127 0.000 1.090 59 N HN 0.708 nan 8.380 nan 0.000 0.558 60 A N 0.412 123.194 122.820 -0.063 0.000 2.546 60 A HA 0.268 4.588 4.320 -0.000 0.000 0.243 60 A C 1.069 178.592 177.584 -0.102 0.000 1.063 60 A CA -0.073 51.934 52.037 -0.049 0.000 0.757 60 A CB 0.077 19.068 19.000 -0.015 0.000 0.991 60 A HN 0.340 nan 8.150 nan 0.000 0.503 61 L N 4.072 125.234 121.223 -0.102 0.000 2.449 61 L HA 0.061 4.401 4.340 -0.000 0.000 0.266 61 L C 0.742 177.568 176.870 -0.073 0.000 1.321 61 L CA -0.624 54.098 54.840 -0.197 0.000 1.194 61 L CB -1.730 40.075 42.059 -0.422 0.000 1.384 61 L HN 0.832 nan 8.230 nan 0.000 0.438 62 C N -0.495 118.705 119.300 -0.165 0.000 2.500 62 C HA 0.261 4.721 4.460 -0.000 0.000 0.367 62 C C 2.014 176.943 174.990 -0.102 0.000 1.283 62 C CA -0.949 58.007 59.018 -0.103 0.000 2.456 62 C CB 0.618 28.240 27.740 -0.196 0.000 2.457 62 C HN 0.677 nan 8.230 nan 0.000 0.632 63 N N 1.236 119.947 118.700 0.018 0.000 2.137 63 N HA -0.085 4.654 4.740 -0.000 0.000 0.190 63 N C 1.901 177.399 175.510 -0.021 0.000 1.017 63 N CA 2.148 55.235 53.050 0.060 0.000 0.859 63 N CB -0.778 37.779 38.487 0.117 0.000 1.002 63 N HN 1.001 nan 8.380 nan 0.000 0.428 64 G N 1.619 110.365 108.800 -0.090 0.000 2.402 64 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 64 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 64 G C 1.484 176.322 174.900 -0.102 0.000 1.162 64 G CA 0.234 45.332 45.100 -0.004 0.000 0.777 64 G HN 0.219 nan 8.290 nan 0.000 0.539 65 L N 1.126 122.041 121.223 -0.514 0.000 2.017 65 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 65 L C 2.573 179.289 176.870 -0.258 0.000 1.073 65 L CA 1.546 56.150 54.840 -0.394 0.000 0.745 65 L CB -0.960 40.788 42.059 -0.518 0.000 0.894 65 L HN 0.097 nan 8.230 nan 0.000 0.432 66 I N 0.350 120.761 120.570 -0.266 0.000 2.286 66 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 66 I C 2.616 178.636 176.117 -0.161 0.000 1.115 66 I CA 1.253 62.399 61.300 -0.257 0.000 1.392 66 I CB -1.058 36.777 38.000 -0.275 0.000 1.065 66 I HN 0.482 nan 8.210 nan 0.000 0.418 67 E N 0.797 120.939 120.200 -0.097 0.000 2.106 67 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 67 E C 1.962 178.496 176.600 -0.111 0.000 0.984 67 E CA 1.010 57.363 56.400 -0.079 0.000 0.806 67 E CB 0.205 29.897 29.700 -0.013 0.000 0.750 67 E HN 0.526 nan 8.360 nan 0.000 0.458 68 E N 0.326 120.445 120.200 -0.135 0.000 2.051 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 68 E C 2.224 178.551 176.600 -0.455 0.000 0.979 68 E CA 0.607 56.823 56.400 -0.307 0.000 0.803 68 E CB -0.111 29.374 29.700 -0.360 0.000 0.761 68 E HN 0.168 nan 8.360 nan 0.000 0.451 69 L N 2.183 123.200 121.223 -0.344 0.000 2.013 69 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 69 L C 1.592 178.345 176.870 -0.194 0.000 1.073 69 L CA 1.841 56.511 54.840 -0.283 0.000 0.753 69 L CB -0.579 41.334 42.059 -0.244 0.000 0.890 69 L HN 0.007 nan 8.230 nan 0.000 0.432 70 N N -0.484 118.115 118.700 -0.168 0.000 2.223 70 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 70 N C 1.864 177.285 175.510 -0.148 0.000 1.016 70 N CA 1.387 54.351 53.050 -0.144 0.000 0.863 70 N CB -0.237 38.082 38.487 -0.281 0.000 0.983 70 N HN 0.599 nan 8.380 nan 0.000 0.429 71 Q N 0.132 119.847 119.800 -0.142 0.000 2.046 71 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 71 Q C 2.067 178.052 176.000 -0.025 0.000 0.975 71 Q CA 1.414 57.190 55.803 -0.046 0.000 0.836 71 Q CB -0.109 28.683 28.738 0.091 0.000 0.896 71 Q HN 0.391 nan 8.270 nan 0.000 0.428 72 A N 0.655 123.404 122.820 -0.117 0.000 1.933 72 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 72 A C 2.032 179.510 177.584 -0.176 0.000 1.175 72 A CA 1.083 53.005 52.037 -0.192 0.000 0.628 72 A CB -0.649 18.178 19.000 -0.289 0.000 0.814 72 A HN 0.291 nan 8.150 nan 0.000 0.444 73 L N -1.120 120.084 121.223 -0.032 0.000 2.017 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 73 L C 2.676 179.614 176.870 0.113 0.000 1.073 73 L CA 1.700 56.597 54.840 0.095 0.000 0.745 73 L CB -0.431 41.705 42.059 0.129 0.000 0.894 73 L HN 0.357 nan 8.230 nan 0.000 0.432 74 E N -0.298 119.957 120.200 0.090 0.000 2.153 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 74 E C 2.043 178.677 176.600 0.056 0.000 0.988 74 E CA 1.556 58.016 56.400 0.100 0.000 0.811 74 E CB -0.115 29.624 29.700 0.066 0.000 0.746 74 E HN 0.292 nan 8.360 nan 0.000 0.466 75 T N -0.026 114.521 114.554 -0.011 0.000 2.701 75 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 75 T C 1.280 176.007 174.700 0.046 0.000 1.040 75 T CA 1.193 63.266 62.100 -0.046 0.000 1.147 75 T CB -0.400 68.366 68.868 -0.169 0.000 0.865 75 T HN 0.123 nan 8.240 nan 0.000 0.426 76 F N 1.598 121.580 119.950 0.053 0.000 2.216 76 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 76 F C 2.416 178.236 175.800 0.033 0.000 1.085 76 F CA 0.653 58.676 58.000 0.039 0.000 1.326 76 F CB -0.839 38.182 39.000 0.035 0.000 1.027 76 F HN 0.194 nan 8.300 nan 0.000 0.497 77 E N 0.699 121.034 120.200 0.226 0.000 2.077 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 77 E C 1.664 178.328 176.600 0.107 0.000 0.989 77 E CA 1.661 58.144 56.400 0.138 0.000 0.800 77 E CB -0.266 29.501 29.700 0.111 0.000 0.746 77 E HN 0.444 nan 8.360 nan 0.000 0.452 78 E N 0.035 120.296 120.200 0.101 0.000 2.489 78 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 78 E C -0.293 176.355 176.600 0.080 0.000 1.057 78 E CA 0.125 56.570 56.400 0.075 0.000 0.866 78 E CB 0.189 29.922 29.700 0.055 0.000 0.916 78 E HN 0.152 nan 8.360 nan 0.000 0.500 79 D N 1.202 121.673 120.400 0.117 0.000 2.339 79 D HA 0.024 4.664 4.640 -0.000 0.000 0.241 79 D C -1.479 174.873 176.300 0.087 0.000 1.183 79 D CA -2.485 51.584 54.000 0.116 0.000 0.859 79 D CB 1.259 42.176 40.800 0.196 0.000 1.067 79 D HN -0.085 nan 8.370 nan 0.000 0.484 80 P HA -0.112 nan 4.420 nan 0.000 0.225 80 P C 0.824 178.148 177.300 0.040 0.000 1.148 80 P CA 0.560 63.687 63.100 0.046 0.000 0.779 80 P CB 0.328 32.051 31.700 0.039 0.000 0.780 81 A N -0.241 122.605 122.820 0.043 0.000 2.072 81 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 81 A C 1.247 178.838 177.584 0.011 0.000 1.156 81 A CA 0.498 52.552 52.037 0.029 0.000 0.701 81 A CB -0.538 18.482 19.000 0.034 0.000 0.816 81 A HN 0.089 nan 8.150 nan 0.000 0.458 82 V N -0.375 119.548 119.914 0.015 0.000 2.439 82 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 82 V C 1.325 177.404 176.094 -0.025 0.000 1.039 82 V CA 0.424 62.700 62.300 -0.039 0.000 0.913 82 V CB 1.356 33.135 31.823 -0.073 0.000 0.983 82 V HN 0.340 nan 8.190 nan 0.000 0.460 83 G N 2.820 111.591 108.800 -0.048 0.000 2.833 83 G HA2 0.606 4.565 3.960 -0.000 0.000 0.214 83 G HA3 0.606 4.565 3.960 -0.000 0.000 0.214 83 G C 0.204 175.077 174.900 -0.046 0.000 1.075 83 G CA 0.719 45.800 45.100 -0.032 0.000 0.799 83 G HN 1.009 nan 8.290 nan 0.000 0.541 84 A N -0.190 122.582 122.820 -0.079 0.000 2.574 84 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 84 A C -1.617 175.885 177.584 -0.137 0.000 1.062 84 A CA -0.527 51.459 52.037 -0.084 0.000 0.686 84 A CB 1.210 20.163 19.000 -0.078 0.000 1.285 84 A HN 0.108 nan 8.150 nan 0.000 0.403 85 I N 1.064 121.572 120.570 -0.104 0.000 2.530 85 I HA 0.558 4.728 4.170 -0.000 0.000 0.297 85 I C -0.817 175.257 176.117 -0.071 0.000 1.011 85 I CA -1.108 60.123 61.300 -0.115 0.000 1.107 85 I CB 2.169 40.170 38.000 0.001 0.000 1.285 85 I HN 0.323 nan 8.210 nan 0.000 0.436 86 V N 6.189 126.064 119.914 -0.065 0.000 2.409 86 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 86 V C -0.613 175.507 176.094 0.043 0.000 1.020 86 V CA -0.624 61.661 62.300 -0.025 0.000 0.848 86 V CB 1.904 33.701 31.823 -0.044 0.000 0.990 86 V HN 0.392 nan 8.190 nan 0.000 0.430 87 L N 5.266 126.546 121.223 0.096 0.000 2.313 87 L HA 0.896 5.236 4.340 -0.000 0.000 0.283 87 L C -0.176 176.856 176.870 0.270 0.000 1.013 87 L CA 0.836 55.763 54.840 0.146 0.000 0.816 87 L CB 1.830 43.989 42.059 0.167 0.000 1.236 87 L HN 0.771 nan 8.230 nan 0.000 0.419 88 T N 2.222 116.876 114.554 0.168 0.000 2.787 88 T HA 0.834 5.184 4.350 -0.000 0.000 0.297 88 T C -0.272 174.422 174.700 -0.010 0.000 1.221 88 T CA 0.049 62.291 62.100 0.237 0.000 1.006 88 T CB 1.323 70.294 68.868 0.172 0.000 1.328 88 T HN 0.832 nan 8.240 nan 0.000 0.509 89 G N 0.005 108.830 108.800 0.041 0.000 3.356 89 G HA2 0.712 4.672 3.960 -0.000 0.000 0.178 89 G HA3 0.712 4.672 3.960 -0.000 0.000 0.178 89 G C 0.305 175.214 174.900 0.015 0.000 1.130 89 G CA 0.043 45.097 45.100 -0.076 0.000 0.800 89 G HN 0.987 nan 8.290 nan 0.000 0.669 90 G N -1.401 107.413 108.800 0.023 0.000 2.552 90 G HA2 0.436 4.396 3.960 -0.000 0.000 0.318 90 G HA3 0.436 4.396 3.960 -0.000 0.000 0.318 90 G C 0.514 175.439 174.900 0.042 0.000 1.240 90 G CA 0.438 45.557 45.100 0.031 0.000 1.002 90 G HN 0.547 nan 8.290 nan 0.000 0.493 91 E N -0.716 119.501 120.200 0.028 0.000 2.150 91 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 91 E C 2.002 178.596 176.600 -0.012 0.000 0.985 91 E CA 1.268 57.677 56.400 0.015 0.000 0.814 91 E CB 0.024 29.730 29.700 0.011 0.000 0.752 91 E HN 0.489 nan 8.360 nan 0.000 0.466 92 K N -0.619 119.779 120.400 -0.003 0.000 2.211 92 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 92 K C -0.468 176.125 176.600 -0.013 0.000 1.052 92 K CA 0.757 57.027 56.287 -0.028 0.000 0.973 92 K CB 0.467 32.982 32.500 0.024 0.000 0.766 92 K HN 0.104 nan 8.250 nan 0.000 0.466 93 A N 0.042 122.897 122.820 0.059 0.000 2.488 93 A HA 0.325 4.645 4.320 -0.000 0.000 0.295 93 A C -0.463 177.195 177.584 0.124 0.000 1.045 93 A CA -0.751 51.361 52.037 0.126 0.000 0.703 93 A CB 0.494 19.611 19.000 0.195 0.000 1.271 93 A HN 0.225 nan 8.150 nan 0.000 0.400 94 F N 2.756 122.695 119.950 -0.017 0.000 2.118 94 F HA 0.486 5.013 4.527 -0.000 0.000 0.293 94 F C 0.835 176.623 175.800 -0.019 0.000 1.102 94 F CA 1.519 59.502 58.000 -0.027 0.000 1.247 94 F CB 0.202 39.170 39.000 -0.054 0.000 1.017 94 F HN 1.092 nan 8.300 nan 0.000 0.475 95 A N -0.769 122.116 122.820 0.108 0.000 2.549 95 A HA 0.607 4.926 4.320 -0.000 0.000 0.306 95 A C -0.004 177.634 177.584 0.089 0.000 1.053 95 A CA -0.160 51.868 52.037 -0.014 0.000 0.892 95 A CB -0.188 18.713 19.000 -0.166 0.000 1.329 95 A HN 0.613 nan 8.150 nan 0.000 0.388 96 A N 1.176 124.024 122.820 0.046 0.000 2.259 96 A HA 0.561 4.881 4.320 -0.000 0.000 0.208 96 A C 1.459 179.063 177.584 0.032 0.000 1.201 96 A CA 1.520 53.571 52.037 0.023 0.000 0.824 96 A CB -0.737 18.241 19.000 -0.037 0.000 0.838 96 A HN 2.891 nan 8.150 nan 0.000 0.485 97 G N -2.354 106.483 108.800 0.061 0.000 2.371 97 G HA2 0.474 4.434 3.960 -0.000 0.000 0.663 97 G HA3 0.474 4.434 3.960 -0.000 0.000 0.663 97 G C -0.029 174.967 174.900 0.158 0.000 1.311 97 G CA -0.449 44.722 45.100 0.118 0.000 0.985 97 G HN 1.422 nan 8.290 nan 0.000 0.566 98 A N -0.534 122.458 122.820 0.288 0.000 2.429 98 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 98 A C 0.444 178.131 177.584 0.173 0.000 1.088 98 A CA 1.040 53.294 52.037 0.362 0.000 0.784 98 A CB 0.165 19.313 19.000 0.247 0.000 1.038 98 A HN 1.209 nan 8.150 nan 0.000 0.501 99 D N 0.359 120.855 120.400 0.161 0.000 2.352 99 D HA 0.336 4.976 4.640 -0.000 0.000 0.245 99 D C 0.992 177.349 176.300 0.095 0.000 1.224 99 D CA -0.056 53.998 54.000 0.090 0.000 0.879 99 D CB 0.008 40.845 40.800 0.062 0.000 1.057 99 D HN 0.382 nan 8.370 nan 0.000 0.491 100 I N 3.288 123.898 120.570 0.067 0.000 2.286 100 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 100 I C 2.080 178.226 176.117 0.048 0.000 1.115 100 I CA 1.047 62.381 61.300 0.057 0.000 1.392 100 I CB -0.089 37.933 38.000 0.036 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 K N 0.501 120.925 120.400 0.040 0.000 2.147 101 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 101 K C 1.861 178.481 176.600 0.034 0.000 1.049 101 K CA 1.210 57.515 56.287 0.030 0.000 0.936 101 K CB -0.176 32.340 32.500 0.026 0.000 0.722 101 K HN 0.375 nan 8.250 nan 0.000 0.446 102 E N 0.195 120.430 120.200 0.058 0.000 2.358 102 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 102 E C 1.826 178.465 176.600 0.065 0.000 1.010 102 E CA 0.541 56.983 56.400 0.071 0.000 0.856 102 E CB 0.198 29.967 29.700 0.115 0.000 0.795 102 E HN 0.310 nan 8.360 nan 0.000 0.504 103 M N -0.314 119.337 119.600 0.085 0.000 2.466 103 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 103 M C 2.217 178.495 176.300 -0.037 0.000 1.122 103 M CA 0.563 55.895 55.300 0.054 0.000 1.157 103 M CB -0.096 32.593 32.600 0.148 0.000 1.352 103 M HN 0.052 nan 8.290 nan 0.000 0.464 104 Q N 1.372 121.168 119.800 -0.007 0.000 2.165 104 Q HA -0.227 4.113 4.340 -0.000 0.000 0.215 104 Q C 0.552 176.529 176.000 -0.038 0.000 1.010 104 Q CA 1.627 57.420 55.803 -0.016 0.000 0.896 104 Q CB -0.006 28.730 28.738 -0.004 0.000 0.956 104 Q HN 0.499 nan 8.270 nan 0.000 0.413 105 N N 0.204 118.869 118.700 -0.058 0.000 2.321 105 N HA 0.099 4.839 4.740 -0.000 0.000 0.242 105 N C -0.691 174.760 175.510 -0.099 0.000 1.141 105 N CA 0.013 53.026 53.050 -0.062 0.000 0.864 105 N CB 0.510 38.970 38.487 -0.045 0.000 1.100 105 N HN 0.031 nan 8.380 nan 0.000 0.510 106 R N 0.859 121.269 120.500 -0.150 0.000 2.490 106 R HA 0.248 4.588 4.340 -0.000 0.000 0.278 106 R C 0.697 176.917 176.300 -0.134 0.000 1.069 106 R CA -0.023 55.941 56.100 -0.227 0.000 1.080 106 R CB 0.638 30.670 30.300 -0.446 0.000 1.030 106 R HN 0.127 nan 8.270 nan 0.000 0.491 107 T N -0.452 114.035 114.554 -0.112 0.000 2.938 107 T HA 0.219 4.569 4.350 -0.000 0.000 0.285 107 T C 0.804 175.510 174.700 0.010 0.000 1.028 107 T CA -0.682 61.406 62.100 -0.020 0.000 1.005 107 T CB 0.686 69.558 68.868 0.007 0.000 1.157 107 T HN 0.503 nan 8.240 nan 0.000 0.550 108 F N 1.287 121.217 119.950 -0.033 0.000 2.186 108 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 108 F C 2.389 178.206 175.800 0.029 0.000 1.090 108 F CA 1.355 59.355 58.000 -0.001 0.000 1.307 108 F CB -0.470 38.527 39.000 -0.005 0.000 1.019 108 F HN 0.557 nan 8.300 nan 0.000 0.489 109 Q N 0.559 120.329 119.800 -0.050 0.000 2.167 109 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 109 Q C 1.797 177.710 176.000 -0.145 0.000 0.970 109 Q CA 1.720 57.449 55.803 -0.123 0.000 0.855 109 Q CB -0.431 28.323 28.738 0.026 0.000 0.911 109 Q HN 0.395 nan 8.270 nan 0.000 0.438 110 D N -0.545 119.775 120.400 -0.134 0.000 2.097 110 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 110 D C 1.792 177.978 176.300 -0.191 0.000 0.984 110 D CA 0.998 54.905 54.000 -0.155 0.000 0.826 110 D CB -0.461 40.223 40.800 -0.194 0.000 0.973 110 D HN 0.253 nan 8.370 nan 0.000 0.460 111 C N 0.198 119.362 119.300 -0.226 0.000 2.413 111 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 111 C C 2.530 177.429 174.990 -0.151 0.000 1.236 111 C CA 0.228 59.159 59.018 -0.145 0.000 1.735 111 C CB -1.070 26.622 27.740 -0.080 0.000 2.031 111 C HN 0.345 nan 8.230 nan 0.000 0.474 112 Y N 1.602 121.659 120.300 -0.405 0.000 2.114 112 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 112 Y C 2.765 178.541 175.900 -0.207 0.000 1.119 112 Y CA 2.163 60.043 58.100 -0.367 0.000 1.108 112 Y CB -0.478 37.601 38.460 -0.634 0.000 0.995 112 Y HN 0.192 nan 8.280 nan 0.000 0.491 113 S N -0.485 115.187 115.700 -0.047 0.000 2.399 113 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 113 S C 1.875 176.421 174.600 -0.091 0.000 1.022 113 S CA 1.119 59.295 58.200 -0.041 0.000 0.983 113 S CB -0.770 62.431 63.200 0.002 0.000 0.803 113 S HN 0.645 nan 8.310 nan 0.000 0.480 114 G N 0.656 109.397 108.800 -0.099 0.000 3.088 114 G HA2 0.107 4.067 3.960 -0.000 0.000 0.212 114 G HA3 0.107 4.067 3.960 -0.000 0.000 0.212 114 G C 0.071 174.925 174.900 -0.077 0.000 1.173 114 G CA -0.466 44.591 45.100 -0.072 0.000 0.779 114 G HN 0.428 nan 8.290 nan 0.000 0.540 115 K N -0.444 119.870 120.400 -0.144 0.000 3.278 115 K HA -0.227 4.093 4.320 -0.000 0.000 0.270 115 K C -0.160 176.369 176.600 -0.119 0.000 0.955 115 K CA -0.056 56.124 56.287 -0.177 0.000 0.723 115 K CB -1.543 30.847 32.500 -0.182 0.000 1.382 115 K HN 0.281 nan 8.250 nan 0.000 0.461 116 F N 1.719 121.523 119.950 -0.244 0.000 2.612 116 F HA -0.058 4.469 4.527 -0.000 0.000 0.389 116 F C 1.547 177.171 175.800 -0.294 0.000 1.055 116 F CA 0.695 58.553 58.000 -0.237 0.000 1.232 116 F CB 0.110 38.986 39.000 -0.207 0.000 1.044 116 F HN 0.313 nan 8.300 nan 0.000 0.560 117 L N 3.462 124.216 121.223 -0.781 0.000 4.759 117 L HA -0.336 4.004 4.340 -0.000 0.000 0.419 117 L C 1.674 178.316 176.870 -0.381 0.000 1.093 117 L CA 0.829 55.145 54.840 -0.874 0.000 1.037 117 L CB -2.223 39.094 42.059 -1.237 0.000 2.095 117 L HN 0.754 nan 8.230 nan 0.000 0.739 118 S N -1.868 113.647 115.700 -0.307 0.000 2.481 118 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 118 S C 1.378 175.973 174.600 -0.008 0.000 0.996 118 S CA 1.002 59.090 58.200 -0.188 0.000 0.942 118 S CB -0.187 62.873 63.200 -0.233 0.000 0.768 118 S HN 0.595 nan 8.310 nan 0.000 0.520 119 H N -1.074 118.068 119.070 0.120 0.000 2.539 119 H HA 0.227 4.783 4.556 -0.000 0.000 0.267 119 H C 0.832 176.291 175.328 0.218 0.000 0.982 119 H CA -0.290 55.844 56.048 0.144 0.000 1.146 119 H CB -0.384 29.433 29.762 0.091 0.000 1.382 119 H HN 0.488 nan 8.280 nan 0.000 0.577 120 W N 1.967 123.283 121.300 0.028 0.000 2.381 120 W HA -0.108 4.552 4.660 -0.000 0.000 0.301 120 W C 1.171 177.706 176.519 0.027 0.000 1.205 120 W CA 1.517 58.858 57.345 -0.006 0.000 1.285 120 W CB -0.099 29.311 29.460 -0.084 0.000 1.133 120 W HN 0.252 nan 8.180 nan 0.000 0.521 121 D N -1.958 118.601 120.400 0.265 0.000 2.561 121 D HA -0.087 4.553 4.640 -0.000 0.000 0.232 121 D C 1.556 177.926 176.300 0.116 0.000 1.198 121 D CA 0.177 54.271 54.000 0.156 0.000 0.826 121 D CB -1.419 39.448 40.800 0.112 0.000 0.992 121 D HN 0.284 nan 8.370 nan 0.000 0.490 122 H N 0.599 119.713 119.070 0.073 0.000 2.423 122 H HA -0.013 4.543 4.556 -0.000 0.000 0.297 122 H C 1.781 177.126 175.328 0.028 0.000 1.075 122 H CA 0.623 56.701 56.048 0.049 0.000 1.342 122 H CB 0.233 30.016 29.762 0.035 0.000 1.395 122 H HN 0.314 nan 8.280 nan 0.000 0.530 123 I N 1.690 122.262 120.570 0.002 0.000 2.335 123 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 123 I C 2.138 178.215 176.117 -0.066 0.000 1.129 123 I CA 1.851 63.140 61.300 -0.019 0.000 1.402 123 I CB -0.202 37.812 38.000 0.023 0.000 1.069 123 I HN 0.356 nan 8.210 nan 0.000 0.424 124 T N -2.474 112.045 114.554 -0.059 0.000 3.113 124 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 124 T C 1.739 176.389 174.700 -0.083 0.000 1.143 124 T CA 0.460 62.533 62.100 -0.046 0.000 1.090 124 T CB -0.361 68.499 68.868 -0.013 0.000 0.922 124 T HN 0.413 nan 8.240 nan 0.000 0.521 125 R N -0.005 120.387 120.500 -0.181 0.000 2.312 125 R HA 0.299 4.639 4.340 -0.000 0.000 0.205 125 R C -0.020 176.191 176.300 -0.147 0.000 0.904 125 R CA -0.248 55.742 56.100 -0.183 0.000 1.052 125 R CB 0.230 30.361 30.300 -0.281 0.000 1.014 125 R HN 0.370 nan 8.270 nan 0.000 0.503 126 I N 2.157 122.647 120.570 -0.132 0.000 2.533 126 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 126 I C 1.266 177.369 176.117 -0.023 0.000 1.109 126 I CA 0.332 61.599 61.300 -0.054 0.000 1.412 126 I CB 1.112 39.102 38.000 -0.016 0.000 1.396 126 I HN -0.103 nan 8.210 nan 0.000 0.543 127 K N 4.937 125.333 120.400 -0.007 0.000 2.116 127 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 127 K C 0.523 177.124 176.600 0.001 0.000 1.052 127 K CA 0.675 56.962 56.287 -0.001 0.000 0.952 127 K CB 0.049 32.551 32.500 0.003 0.000 0.729 127 K HN 0.478 nan 8.250 nan 0.000 0.446 128 K N 1.788 122.193 120.400 0.008 0.000 2.295 128 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 128 K C -2.481 174.118 176.600 -0.001 0.000 1.011 128 K CA -1.733 54.556 56.287 0.003 0.000 0.953 128 K CB 0.120 32.627 32.500 0.013 0.000 0.956 128 K HN -0.149 nan 8.250 nan 0.000 0.477 129 P HA 0.014 nan 4.420 nan 0.000 0.268 129 P C -1.079 176.210 177.300 -0.020 0.000 1.205 129 P CA -0.171 62.919 63.100 -0.017 0.000 0.771 129 P CB 0.672 32.356 31.700 -0.027 0.000 0.858 130 V N 4.817 124.724 119.914 -0.013 0.000 2.540 130 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 130 V C 0.136 176.215 176.094 -0.024 0.000 1.035 130 V CA -0.469 61.828 62.300 -0.006 0.000 0.873 130 V CB 1.652 33.490 31.823 0.025 0.000 0.992 130 V HN 0.390 nan 8.190 nan 0.000 0.428 131 I N 3.505 124.045 120.570 -0.049 0.000 2.433 131 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 131 I C 0.311 176.407 176.117 -0.035 0.000 1.001 131 I CA -0.667 60.574 61.300 -0.099 0.000 1.119 131 I CB 1.979 39.844 38.000 -0.226 0.000 1.289 131 I HN 0.695 nan 8.210 nan 0.000 0.438 132 A N 5.130 127.941 122.820 -0.015 0.000 2.260 132 A HA 0.764 5.084 4.320 -0.000 0.000 0.308 132 A C 0.027 177.622 177.584 0.018 0.000 1.254 132 A CA -0.471 51.588 52.037 0.036 0.000 0.874 132 A CB 0.766 19.726 19.000 -0.066 0.000 1.153 132 A HN 0.807 nan 8.150 nan 0.000 0.527 133 A N 3.329 126.211 122.820 0.104 0.000 2.582 133 A HA 0.542 4.862 4.320 -0.000 0.000 0.336 133 A C -0.303 177.353 177.584 0.120 0.000 1.445 133 A CA -0.335 51.784 52.037 0.136 0.000 0.997 133 A CB -0.145 18.940 19.000 0.143 0.000 1.148 133 A HN 0.814 nan 8.150 nan 0.000 0.514 134 V N 3.878 123.780 119.914 -0.019 0.000 2.389 134 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 134 V C -0.069 176.011 176.094 -0.024 0.000 1.049 134 V CA -0.413 61.794 62.300 -0.155 0.000 0.932 134 V CB 0.437 32.032 31.823 -0.380 0.000 1.011 134 V HN 0.781 nan 8.190 nan 0.000 0.475 135 N N 3.604 122.330 118.700 0.043 0.000 2.372 135 N HA 0.654 5.394 4.740 -0.000 0.000 0.291 135 N C 0.519 176.001 175.510 -0.047 0.000 1.024 135 N CA 1.056 54.113 53.050 0.011 0.000 0.873 135 N CB 1.999 40.518 38.487 0.053 0.000 1.206 135 N HN 0.893 nan 8.380 nan 0.000 0.486 136 G N 1.679 110.394 108.800 -0.141 0.000 2.550 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.277 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.277 136 G C -0.768 173.948 174.900 -0.306 0.000 1.190 136 G CA -0.100 44.840 45.100 -0.265 0.000 0.971 136 G HN 0.503 nan 8.290 nan 0.000 0.559 137 Y N 1.397 121.652 120.300 -0.075 0.000 2.442 137 Y HA 0.467 5.017 4.550 -0.000 0.000 0.330 137 Y C 1.058 176.908 175.900 -0.083 0.000 1.129 137 Y CA 0.313 58.357 58.100 -0.094 0.000 1.365 137 Y CB 1.279 39.720 38.460 -0.032 0.000 1.233 137 Y HN 1.141 nan 8.280 nan 0.000 0.529 138 A N 5.926 128.736 122.820 -0.017 0.000 3.082 138 A HA 0.612 4.932 4.320 -0.000 0.000 0.328 138 A C -1.167 176.454 177.584 0.061 0.000 1.089 138 A CA -0.542 51.493 52.037 -0.003 0.000 0.802 138 A CB -0.381 18.373 19.000 -0.410 0.000 1.138 138 A HN 0.712 nan 8.150 nan 0.000 0.474 139 L N 1.161 122.455 121.223 0.119 0.000 2.334 139 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 139 L C 1.348 178.285 176.870 0.111 0.000 1.013 139 L CA -0.139 54.761 54.840 0.100 0.000 0.816 139 L CB 1.549 43.630 42.059 0.038 0.000 1.278 139 L HN 0.905 nan 8.230 nan 0.000 0.431 140 G N 1.954 110.820 108.800 0.110 0.000 2.629 140 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.313 140 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.313 140 G C 0.921 175.929 174.900 0.179 0.000 1.217 140 G CA 0.465 45.636 45.100 0.119 0.000 0.994 140 G HN 1.024 nan 8.290 nan 0.000 0.549 141 G N 0.521 109.469 108.800 0.247 0.000 2.479 141 G HA2 0.207 4.167 3.960 -0.000 0.000 0.220 141 G HA3 0.207 4.167 3.960 -0.000 0.000 0.220 141 G C 1.723 176.760 174.900 0.229 0.000 1.115 141 G CA 1.892 47.246 45.100 0.425 0.000 0.757 141 G HN 1.690 nan 8.290 nan 0.000 0.560 142 G N -0.332 108.578 108.800 0.182 0.000 2.408 142 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 142 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 142 G C 1.884 176.970 174.900 0.310 0.000 1.156 142 G CA 1.153 46.390 45.100 0.228 0.000 0.793 142 G HN 0.463 nan 8.290 nan 0.000 0.535 143 C N 0.688 120.129 119.300 0.233 0.000 2.446 143 C HA 0.061 4.521 4.460 -0.000 0.000 0.277 143 C C 2.771 177.882 174.990 0.201 0.000 1.275 143 C CA 1.449 60.613 59.018 0.244 0.000 1.727 143 C CB -0.815 27.067 27.740 0.237 0.000 2.010 143 C HN 0.603 nan 8.230 nan 0.000 0.486 144 E N 0.169 120.480 120.200 0.186 0.000 2.110 144 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 144 E C 1.932 178.624 176.600 0.154 0.000 0.988 144 E CA 1.261 57.755 56.400 0.158 0.000 0.804 144 E CB -0.329 29.487 29.700 0.194 0.000 0.745 144 E HN 0.593 nan 8.360 nan 0.000 0.458 145 L N 0.990 122.323 121.223 0.183 0.000 2.056 145 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 145 L C 2.203 179.204 176.870 0.218 0.000 1.078 145 L CA 1.889 56.826 54.840 0.161 0.000 0.749 145 L CB -0.528 41.597 42.059 0.110 0.000 0.901 145 L HN 0.032 nan 8.230 nan 0.000 0.433 146 A N -0.729 122.238 122.820 0.245 0.000 1.930 146 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 146 A C 2.242 179.848 177.584 0.036 0.000 1.175 146 A CA 1.976 54.041 52.037 0.046 0.000 0.627 146 A CB -0.546 18.359 19.000 -0.158 0.000 0.815 146 A HN 0.529 nan 8.150 nan 0.000 0.443 147 M N -1.393 118.236 119.600 0.049 0.000 2.394 147 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 147 M C 2.136 178.428 176.300 -0.014 0.000 1.073 147 M CA 1.003 56.299 55.300 -0.007 0.000 1.111 147 M CB -0.321 32.268 32.600 -0.018 0.000 1.401 147 M HN 0.410 nan 8.290 nan 0.000 0.448 148 M N -0.611 119.004 119.600 0.026 0.000 2.319 148 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 148 M C 0.799 177.108 176.300 0.016 0.000 1.068 148 M CA 0.374 55.685 55.300 0.018 0.000 1.118 148 M CB -0.151 32.477 32.600 0.046 0.000 1.395 148 M HN 0.262 nan 8.290 nan 0.000 0.435 149 C N 1.403 120.720 119.300 0.029 0.000 2.656 149 C HA -0.016 4.444 4.460 -0.000 0.000 0.391 149 C C 1.709 176.703 174.990 0.007 0.000 1.300 149 C CA -0.881 58.153 59.018 0.025 0.000 2.302 149 C CB 0.277 28.041 27.740 0.041 0.000 2.655 149 C HN 0.505 nan 8.230 nan 0.000 0.656 150 D N 0.416 120.819 120.400 0.006 0.000 2.149 150 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 150 D C 0.342 176.648 176.300 0.011 0.000 0.972 150 D CA 1.515 55.522 54.000 0.012 0.000 0.835 150 D CB 0.180 40.985 40.800 0.008 0.000 0.966 150 D HN 0.511 nan 8.370 nan 0.000 0.476 151 I N 0.476 121.042 120.570 -0.006 0.000 2.686 151 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 151 I C -0.718 175.403 176.117 0.006 0.000 1.114 151 I CA -0.680 60.623 61.300 0.005 0.000 1.038 151 I CB 3.060 41.037 38.000 -0.038 0.000 1.238 151 I HN -0.317 nan 8.210 nan 0.000 0.420 152 I N 5.013 125.628 120.570 0.076 0.000 2.466 152 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 152 I C -1.369 174.934 176.117 0.309 0.000 1.026 152 I CA -0.755 60.604 61.300 0.098 0.000 1.078 152 I CB 1.737 39.744 38.000 0.012 0.000 1.249 152 I HN 0.331 nan 8.210 nan 0.000 0.429 153 Y N 4.015 124.347 120.300 0.053 0.000 2.377 153 Y HA 0.720 5.270 4.550 -0.000 0.000 0.339 153 Y C 0.263 176.230 175.900 0.111 0.000 1.011 153 Y CA -1.548 56.618 58.100 0.110 0.000 1.093 153 Y CB 2.146 40.730 38.460 0.207 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.873 124.815 122.820 0.204 0.000 2.355 154 A HA 0.759 5.079 4.320 -0.000 0.000 0.317 154 A C 0.232 177.888 177.584 0.120 0.000 1.094 154 A CA -0.311 51.835 52.037 0.182 0.000 0.764 154 A CB 0.724 19.871 19.000 0.245 0.000 1.230 154 A HN 0.857 nan 8.150 nan 0.000 0.448 155 G N 0.036 108.896 108.800 0.099 0.000 2.606 155 G HA2 0.383 4.343 3.960 -0.000 0.000 0.252 155 G HA3 0.383 4.343 3.960 -0.000 0.000 0.252 155 G C 0.379 175.299 174.900 0.034 0.000 1.206 155 G CA -0.141 45.005 45.100 0.077 0.000 0.861 155 G HN 0.850 nan 8.290 nan 0.000 0.561 156 E N -0.202 120.012 120.200 0.024 0.000 2.209 156 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 156 E C 1.554 178.147 176.600 -0.013 0.000 0.993 156 E CA 0.807 57.208 56.400 0.001 0.000 0.819 156 E CB 0.151 29.852 29.700 0.001 0.000 0.745 156 E HN 0.252 nan 8.360 nan 0.000 0.477 157 K N -0.021 120.361 120.400 -0.029 0.000 2.410 157 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 157 K C 0.011 176.544 176.600 -0.113 0.000 1.023 157 K CA -0.065 56.183 56.287 -0.066 0.000 1.149 157 K CB 0.830 33.282 32.500 -0.080 0.000 0.859 157 K HN -0.007 nan 8.250 nan 0.000 0.514 158 A N 1.417 124.184 122.820 -0.088 0.000 2.407 158 A HA 0.203 4.523 4.320 -0.000 0.000 0.248 158 A C -0.186 177.300 177.584 -0.163 0.000 1.082 158 A CA 0.166 52.098 52.037 -0.175 0.000 0.785 158 A CB 0.389 19.296 19.000 -0.154 0.000 1.020 158 A HN 0.262 nan 8.150 nan 0.000 0.489 159 Q N -0.044 119.573 119.800 -0.306 0.000 2.331 159 Q HA 0.563 4.903 4.340 -0.000 0.000 0.272 159 Q C -1.887 173.939 176.000 -0.291 0.000 1.062 159 Q CA -0.205 55.519 55.803 -0.133 0.000 0.806 159 Q CB 2.263 30.990 28.738 -0.018 0.000 1.312 159 Q HN 0.666 nan 8.270 nan 0.000 0.431 160 F N 0.066 120.048 119.950 0.054 0.000 2.522 160 F HA 0.878 5.405 4.527 -0.000 0.000 0.324 160 F C 0.700 176.536 175.800 0.061 0.000 1.077 160 F CA -0.469 57.562 58.000 0.050 0.000 0.944 160 F CB 2.510 41.516 39.000 0.009 0.000 1.175 160 F HN 0.587 nan 8.300 nan 0.000 0.468 161 G N 1.231 110.167 108.800 0.226 0.000 2.489 161 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 161 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 161 G C -2.182 172.788 174.900 0.117 0.000 1.487 161 G CA -0.812 44.377 45.100 0.148 0.000 0.795 161 G HN 0.287 nan 8.290 nan 0.000 0.513 162 Q N 0.927 120.779 119.800 0.086 0.000 2.798 162 Q HA 0.267 4.607 4.340 -0.000 0.000 0.250 162 Q C -2.124 173.905 176.000 0.048 0.000 1.006 162 Q CA -1.632 54.212 55.803 0.069 0.000 0.759 162 Q CB 2.603 31.377 28.738 0.060 0.000 1.201 162 Q HN 0.486 nan 8.270 nan 0.000 0.486 163 P HA -0.002 nan 4.420 nan 0.000 0.249 163 P C 0.372 177.684 177.300 0.020 0.000 1.241 163 P CA 0.302 63.416 63.100 0.023 0.000 0.781 163 P CB 0.646 32.350 31.700 0.007 0.000 1.088 164 E N 0.219 120.435 120.200 0.026 0.000 2.130 164 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 164 E C 1.755 178.365 176.600 0.017 0.000 0.998 164 E CA 0.930 57.344 56.400 0.022 0.000 0.806 164 E CB -0.894 28.819 29.700 0.021 0.000 0.738 164 E HN 0.181 nan 8.360 nan 0.000 0.459 165 I N 0.310 120.890 120.570 0.017 0.000 2.361 165 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 165 I C 1.537 177.661 176.117 0.011 0.000 1.133 165 I CA 1.204 62.512 61.300 0.014 0.000 1.413 165 I CB 0.008 38.016 38.000 0.014 0.000 1.073 165 I HN 0.108 nan 8.210 nan 0.000 0.424 166 L N -0.620 120.610 121.223 0.011 0.000 2.465 166 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 166 L C 1.656 178.530 176.870 0.007 0.000 1.145 166 L CA 0.652 55.497 54.840 0.007 0.000 0.834 166 L CB -0.466 41.596 42.059 0.004 0.000 0.944 166 L HN 0.221 nan 8.230 nan 0.000 0.451 167 L N -0.512 120.717 121.223 0.010 0.000 2.667 167 L HA 0.303 4.643 4.340 -0.000 0.000 0.232 167 L C 1.260 178.137 176.870 0.012 0.000 1.138 167 L CA 0.199 55.045 54.840 0.011 0.000 0.921 167 L CB -0.016 42.052 42.059 0.015 0.000 1.180 167 L HN 0.360 nan 8.230 nan 0.000 0.487 168 G N 0.673 109.480 108.800 0.011 0.000 2.176 168 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 168 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 168 G C 0.182 175.091 174.900 0.016 0.000 1.024 168 G CA 0.675 45.782 45.100 0.011 0.000 0.755 168 G HN 0.354 nan 8.290 nan 0.000 0.507 169 T N -0.814 113.751 114.554 0.018 0.000 2.778 169 T HA 0.754 5.104 4.350 -0.000 0.000 0.293 169 T C -0.011 174.699 174.700 0.017 0.000 1.144 169 T CA -0.089 62.024 62.100 0.021 0.000 1.010 169 T CB 1.516 70.400 68.868 0.026 0.000 1.325 169 T HN 1.177 nan 8.240 nan 0.000 0.515 170 I N -0.633 119.946 120.570 0.015 0.000 3.067 170 I HA 0.788 4.957 4.170 -0.000 0.000 0.312 170 I C -2.838 173.280 176.117 0.002 0.000 1.073 170 I CA -3.238 58.069 61.300 0.011 0.000 1.016 170 I CB 1.908 39.915 38.000 0.012 0.000 1.227 170 I HN 0.349 nan 8.210 nan 0.000 0.456 171 P HA 0.165 nan 4.420 nan 0.000 0.267 171 P C 0.253 177.536 177.300 -0.028 0.000 1.205 171 P CA 0.132 63.232 63.100 0.000 0.000 0.765 171 P CB 0.756 32.468 31.700 0.018 0.000 0.828 172 G N 1.949 110.703 108.800 -0.078 0.000 3.324 172 G HA2 0.360 4.320 3.960 -0.000 0.000 0.251 172 G HA3 0.360 4.320 3.960 -0.000 0.000 0.251 172 G C 0.489 175.299 174.900 -0.151 0.000 1.072 172 G CA 0.114 45.135 45.100 -0.132 0.000 0.787 172 G HN 0.584 nan 8.290 nan 0.000 0.537 173 A N -0.411 122.373 122.820 -0.061 0.000 2.806 173 A HA 0.595 4.915 4.320 -0.000 0.000 0.266 173 A C 1.215 178.832 177.584 0.055 0.000 0.926 173 A CA 0.592 52.639 52.037 0.017 0.000 1.068 173 A CB -0.308 18.792 19.000 0.167 0.000 1.189 173 A HN 1.400 nan 8.150 nan 0.000 0.481 174 G N -1.337 107.474 108.800 0.017 0.000 2.163 174 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.213 174 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.213 174 G C 1.229 176.133 174.900 0.007 0.000 0.991 174 G CA 0.463 45.566 45.100 0.006 0.000 0.653 174 G HN 1.454 nan 8.290 nan 0.000 0.518 175 G N 0.225 109.040 108.800 0.024 0.000 2.471 175 G HA2 0.147 4.107 3.960 -0.000 0.000 0.219 175 G HA3 0.147 4.107 3.960 -0.000 0.000 0.219 175 G C 1.664 176.571 174.900 0.012 0.000 1.125 175 G CA 2.276 47.393 45.100 0.029 0.000 0.775 175 G HN 1.449 nan 8.290 nan 0.000 0.548 176 T N -3.450 111.106 114.554 0.004 0.000 3.060 176 T HA 0.217 4.567 4.350 -0.000 0.000 0.249 176 T C 1.901 176.596 174.700 -0.009 0.000 1.079 176 T CA 0.354 62.455 62.100 0.001 0.000 1.013 176 T CB 0.376 69.246 68.868 0.004 0.000 0.975 176 T HN 0.124 nan 8.240 nan 0.000 0.518 177 Q N 1.278 121.066 119.800 -0.020 0.000 2.525 177 Q HA 0.339 4.679 4.340 -0.000 0.000 0.203 177 Q C 2.489 178.442 176.000 -0.078 0.000 0.947 177 Q CA 0.525 56.306 55.803 -0.038 0.000 0.881 177 Q CB -0.093 28.625 28.738 -0.035 0.000 1.049 177 Q HN 0.439 nan 8.270 nan 0.000 0.600 178 R N 0.598 121.038 120.500 -0.101 0.000 2.092 178 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 178 R C 2.316 178.540 176.300 -0.127 0.000 1.119 178 R CA 0.718 56.717 56.100 -0.168 0.000 0.970 178 R CB -0.322 29.886 30.300 -0.153 0.000 0.864 178 R HN 0.071 nan 8.270 nan 0.000 0.440 179 L N 0.940 122.121 121.223 -0.071 0.000 1.994 179 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 179 L C 1.908 178.748 176.870 -0.050 0.000 1.071 179 L CA 2.021 56.828 54.840 -0.055 0.000 0.745 179 L CB -0.819 41.229 42.059 -0.020 0.000 0.892 179 L HN 0.074 nan 8.230 nan 0.000 0.431 180 T N -0.267 114.266 114.554 -0.036 0.000 2.684 180 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 180 T C 1.940 176.630 174.700 -0.017 0.000 1.036 180 T CA 1.844 63.932 62.100 -0.020 0.000 1.148 180 T CB -0.320 68.542 68.868 -0.010 0.000 0.863 180 T HN 0.367 nan 8.240 nan 0.000 0.436 181 R N 0.895 121.376 120.500 -0.031 0.000 2.189 181 R HA 0.135 4.475 4.340 -0.000 0.000 0.223 181 R C 2.570 178.878 176.300 0.014 0.000 1.092 181 R CA 1.051 57.153 56.100 0.004 0.000 0.989 181 R CB -0.243 30.032 30.300 -0.043 0.000 0.876 181 R HN 0.385 nan 8.270 nan 0.000 0.457 182 A N -0.090 122.706 122.820 -0.040 0.000 1.956 182 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 182 A C 1.949 179.513 177.584 -0.033 0.000 1.188 182 A CA 0.449 52.465 52.037 -0.035 0.000 0.675 182 A CB 0.332 19.280 19.000 -0.085 0.000 0.845 182 A HN 0.110 nan 8.150 nan 0.000 0.455 183 V N -1.019 118.871 119.914 -0.040 0.000 3.661 183 V HA 0.422 4.542 4.120 -0.000 0.000 0.271 183 V C 1.026 177.109 176.094 -0.020 0.000 1.315 183 V CA 1.014 63.291 62.300 -0.038 0.000 1.072 183 V CB -0.269 31.523 31.823 -0.051 0.000 0.830 183 V HN 1.147 nan 8.190 nan 0.000 0.443 184 G N 0.335 109.129 108.800 -0.010 0.000 2.663 184 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 184 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 184 G C 0.275 175.174 174.900 -0.002 0.000 1.246 184 G CA 0.168 45.267 45.100 -0.002 0.000 0.795 184 G HN 0.160 nan 8.290 nan 0.000 0.627 185 K N 0.012 120.413 120.400 0.002 0.000 2.026 185 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 185 K C 2.825 179.427 176.600 0.002 0.000 1.048 185 K CA 2.263 58.552 56.287 0.003 0.000 0.929 185 K CB -0.324 32.178 32.500 0.005 0.000 0.713 185 K HN 0.586 nan 8.250 nan 0.000 0.439 186 S N 0.610 116.311 115.700 0.001 0.000 2.348 186 S HA -0.157 4.312 4.470 -0.000 0.000 0.221 186 S C 1.899 176.500 174.600 0.002 0.000 1.033 186 S CA 1.319 59.520 58.200 0.002 0.000 1.010 186 S CB -0.295 62.906 63.200 0.001 0.000 0.891 186 S HN 0.356 nan 8.310 nan 0.000 0.442 187 L N 1.541 122.764 121.223 -0.000 0.000 2.109 187 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 187 L C 2.462 179.334 176.870 0.004 0.000 1.086 187 L CA 1.835 56.676 54.840 0.001 0.000 0.760 187 L CB -1.197 40.859 42.059 -0.005 0.000 0.910 187 L HN 0.341 nan 8.230 nan 0.000 0.437 188 A N -0.741 122.079 122.820 0.000 0.000 1.858 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 188 A C 2.216 179.805 177.584 0.008 0.000 1.190 188 A CA 2.064 54.102 52.037 0.002 0.000 0.617 188 A CB -0.545 18.454 19.000 -0.002 0.000 0.827 188 A HN 0.421 nan 8.150 nan 0.000 0.443 189 M N -0.591 119.014 119.600 0.007 0.000 2.080 189 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 189 M C 2.074 178.381 176.300 0.011 0.000 1.068 189 M CA 2.064 57.369 55.300 0.008 0.000 1.109 189 M CB -1.355 31.250 32.600 0.007 0.000 1.342 189 M HN 0.720 nan 8.290 nan 0.000 0.405 190 E N 0.018 120.225 120.200 0.011 0.000 2.051 190 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 190 E C 2.037 178.649 176.600 0.019 0.000 0.991 190 E CA 1.367 57.775 56.400 0.014 0.000 0.799 190 E CB 0.010 29.718 29.700 0.013 0.000 0.748 190 E HN 0.466 nan 8.360 nan 0.000 0.449 191 M N -0.077 119.536 119.600 0.022 0.000 2.132 191 M HA -0.131 4.348 4.480 -0.000 0.000 0.263 191 M C 2.287 178.606 176.300 0.031 0.000 1.065 191 M CA 0.932 56.251 55.300 0.032 0.000 1.122 191 M CB 0.101 32.724 32.600 0.039 0.000 1.365 191 M HN 0.073 nan 8.290 nan 0.000 0.411 192 V N 0.535 120.464 119.914 0.025 0.000 2.453 192 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 192 V C 2.153 178.259 176.094 0.019 0.000 1.048 192 V CA 1.364 63.677 62.300 0.023 0.000 1.049 192 V CB -0.471 31.363 31.823 0.018 0.000 0.672 192 V HN 0.461 nan 8.190 nan 0.000 0.457 193 L N 0.333 121.565 121.223 0.016 0.000 2.270 193 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 193 L C 2.455 179.333 176.870 0.014 0.000 1.104 193 L CA 1.742 56.590 54.840 0.014 0.000 0.804 193 L CB -0.619 41.446 42.059 0.011 0.000 0.937 193 L HN 0.580 nan 8.230 nan 0.000 0.450 194 T N -5.172 109.392 114.554 0.017 0.000 3.000 194 T HA 0.235 4.585 4.350 -0.000 0.000 0.248 194 T C 1.481 176.193 174.700 0.019 0.000 1.034 194 T CA 0.589 62.699 62.100 0.017 0.000 1.060 194 T CB 0.842 69.721 68.868 0.018 0.000 0.983 194 T HN 0.330 nan 8.240 nan 0.000 0.482 195 G N 1.665 110.480 108.800 0.024 0.000 2.143 195 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.249 195 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.249 195 G C -0.393 174.527 174.900 0.034 0.000 0.981 195 G CA 0.025 45.142 45.100 0.028 0.000 0.665 195 G HN 0.597 nan 8.290 nan 0.000 0.528 196 D N 0.316 120.738 120.400 0.036 0.000 2.399 196 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 196 D C 1.178 177.515 176.300 0.062 0.000 1.133 196 D CA 0.155 54.181 54.000 0.043 0.000 0.890 196 D CB 0.537 41.360 40.800 0.037 0.000 1.201 196 D HN 0.391 nan 8.370 nan 0.000 0.432 197 R N 0.822 121.366 120.500 0.074 0.000 2.500 197 R HA 0.599 4.939 4.340 -0.000 0.000 0.277 197 R C 0.173 176.533 176.300 0.099 0.000 1.026 197 R CA -0.719 55.442 56.100 0.103 0.000 1.058 197 R CB 1.120 31.494 30.300 0.124 0.000 1.078 197 R HN 0.482 nan 8.270 nan 0.000 0.509 198 I N -1.925 118.723 120.570 0.131 0.000 2.740 198 I HA 0.488 4.658 4.170 -0.000 0.000 0.303 198 I C 0.175 176.384 176.117 0.153 0.000 1.044 198 I CA -0.906 60.464 61.300 0.116 0.000 1.064 198 I CB 2.219 40.276 38.000 0.094 0.000 1.249 198 I HN 0.594 nan 8.210 nan 0.000 0.433 199 S N 3.638 119.403 115.700 0.108 0.000 2.655 199 S HA 0.535 5.005 4.470 -0.000 0.000 0.265 199 S C 1.283 175.976 174.600 0.154 0.000 1.240 199 S CA -0.111 58.150 58.200 0.103 0.000 0.986 199 S CB 1.438 64.668 63.200 0.051 0.000 0.985 199 S HN 0.995 nan 8.310 nan 0.000 0.562 200 A N 0.562 123.464 122.820 0.135 0.000 1.908 200 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 200 A C 2.248 179.862 177.584 0.050 0.000 1.181 200 A CA 1.954 54.084 52.037 0.154 0.000 0.627 200 A CB -1.341 17.712 19.000 0.087 0.000 0.818 200 A HN 0.814 nan 8.150 nan 0.000 0.445 201 Q N 0.365 120.175 119.800 0.017 0.000 2.050 201 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 201 Q C 1.631 177.617 176.000 -0.023 0.000 0.980 201 Q CA 1.823 57.616 55.803 -0.017 0.000 0.840 201 Q CB -0.359 28.369 28.738 -0.016 0.000 0.898 201 Q HN 0.663 nan 8.270 nan 0.000 0.424 202 D N -0.041 120.357 120.400 -0.003 0.000 2.117 202 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 202 D C 1.701 177.973 176.300 -0.047 0.000 0.987 202 D CA 1.399 55.391 54.000 -0.013 0.000 0.829 202 D CB -0.261 40.545 40.800 0.010 0.000 0.961 202 D HN 0.290 nan 8.370 nan 0.000 0.460 203 A N 1.024 123.806 122.820 -0.062 0.000 1.933 203 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 203 A C 2.103 179.580 177.584 -0.179 0.000 1.175 203 A CA 1.685 53.608 52.037 -0.191 0.000 0.628 203 A CB -0.407 18.357 19.000 -0.393 0.000 0.814 203 A HN 0.164 nan 8.150 nan 0.000 0.444 204 K N -0.732 119.593 120.400 -0.124 0.000 2.031 204 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 204 K C 2.262 178.807 176.600 -0.092 0.000 1.049 204 K CA 1.327 57.545 56.287 -0.116 0.000 0.939 204 K CB -0.224 32.208 32.500 -0.114 0.000 0.717 204 K HN 0.558 nan 8.250 nan 0.000 0.438 205 Q N -0.232 119.524 119.800 -0.073 0.000 2.181 205 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 205 Q C 1.589 177.556 176.000 -0.055 0.000 0.980 205 Q CA 1.487 57.256 55.803 -0.057 0.000 0.862 205 Q CB -0.046 28.665 28.738 -0.044 0.000 0.905 205 Q HN 0.452 nan 8.270 nan 0.000 0.429 206 A N -0.930 121.851 122.820 -0.066 0.000 2.132 206 A HA 0.246 4.566 4.320 -0.000 0.000 0.213 206 A C 1.470 179.014 177.584 -0.067 0.000 1.154 206 A CA 0.960 52.959 52.037 -0.062 0.000 0.753 206 A CB -0.052 18.907 19.000 -0.069 0.000 0.826 206 A HN 0.553 nan 8.150 nan 0.000 0.469 207 G N -1.606 107.145 108.800 -0.083 0.000 2.141 207 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 207 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 207 G C 0.693 175.533 174.900 -0.101 0.000 0.984 207 G CA 0.500 45.557 45.100 -0.072 0.000 0.660 207 G HN 0.797 nan 8.290 nan 0.000 0.525 208 L N 0.527 121.650 121.223 -0.168 0.000 2.131 208 L HA 0.521 4.861 4.340 -0.000 0.000 0.206 208 L C 1.446 178.159 176.870 -0.262 0.000 1.087 208 L CA 2.040 56.731 54.840 -0.248 0.000 0.767 208 L CB 0.225 42.048 42.059 -0.392 0.000 0.917 208 L HN 0.910 nan 8.230 nan 0.000 0.441 209 V N -3.513 116.257 119.914 -0.240 0.000 2.914 209 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 209 V C 0.606 176.650 176.094 -0.084 0.000 1.084 209 V CA 0.119 62.330 62.300 -0.149 0.000 0.963 209 V CB 1.456 33.184 31.823 -0.159 0.000 1.025 209 V HN 0.181 nan 8.190 nan 0.000 0.432 210 S N 0.573 116.265 115.700 -0.013 0.000 2.524 210 S HA 0.453 4.923 4.470 -0.000 0.000 0.215 210 S C 0.272 174.787 174.600 -0.141 0.000 0.986 210 S CA -0.134 58.047 58.200 -0.031 0.000 0.911 210 S CB -0.096 63.136 63.200 0.053 0.000 0.805 210 S HN 0.812 nan 8.310 nan 0.000 0.501 211 K N 0.521 120.774 120.400 -0.246 0.000 2.542 211 K HA 0.623 4.943 4.320 -0.000 0.000 0.259 211 K C -1.987 174.285 176.600 -0.548 0.000 0.932 211 K CA -0.411 55.543 56.287 -0.555 0.000 0.820 211 K CB 1.760 33.663 32.500 -0.996 0.000 1.345 211 K HN 0.180 nan 8.250 nan 0.000 0.432 212 I N 3.845 124.010 120.570 -0.676 0.000 2.474 212 I HA 0.529 4.699 4.170 -0.000 0.000 0.294 212 I C -0.954 174.726 176.117 -0.728 0.000 1.005 212 I CA -0.801 60.223 61.300 -0.460 0.000 1.113 212 I CB 1.075 38.923 38.000 -0.254 0.000 1.289 212 I HN 0.413 nan 8.210 nan 0.000 0.436 213 F N 5.142 125.055 119.950 -0.063 0.000 2.613 213 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 213 F C -2.402 173.390 175.800 -0.013 0.000 1.075 213 F CA -2.487 55.487 58.000 -0.043 0.000 0.945 213 F CB 1.541 40.522 39.000 -0.032 0.000 1.310 213 F HN 0.149 nan 8.300 nan 0.000 0.467 214 P HA 0.036 nan 4.420 nan 0.000 0.267 214 P C 0.894 178.257 177.300 0.106 0.000 1.200 214 P CA 0.215 63.384 63.100 0.116 0.000 0.772 214 P CB 0.615 32.374 31.700 0.098 0.000 0.855 215 V N 2.749 122.701 119.914 0.064 0.000 2.278 215 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 215 V C 1.904 178.029 176.094 0.051 0.000 1.062 215 V CA 2.116 64.447 62.300 0.050 0.000 1.038 215 V CB -1.115 30.721 31.823 0.022 0.000 0.646 215 V HN 0.603 nan 8.190 nan 0.000 0.447 216 E N 0.609 120.834 120.200 0.042 0.000 2.077 216 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 216 E C 2.211 178.827 176.600 0.026 0.000 0.989 216 E CA 1.839 58.258 56.400 0.031 0.000 0.800 216 E CB -0.535 29.179 29.700 0.024 0.000 0.746 216 E HN 0.809 nan 8.360 nan 0.000 0.452 217 T N -1.521 113.052 114.554 0.031 0.000 3.086 217 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 217 T C 1.581 176.267 174.700 -0.023 0.000 1.074 217 T CA -0.213 61.883 62.100 -0.007 0.000 0.988 217 T CB -0.060 68.793 68.868 -0.025 0.000 0.988 217 T HN 0.019 nan 8.240 nan 0.000 0.530 218 L N 2.239 123.498 121.223 0.060 0.000 1.963 218 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 218 L C 2.478 179.392 176.870 0.073 0.000 1.076 218 L CA 1.912 56.823 54.840 0.119 0.000 0.772 218 L CB -0.978 41.182 42.059 0.167 0.000 0.892 218 L HN 0.186 nan 8.230 nan 0.000 0.435 219 V N -0.131 119.820 119.914 0.062 0.000 2.392 219 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 219 V C 2.599 178.691 176.094 -0.003 0.000 1.059 219 V CA 2.054 64.380 62.300 0.043 0.000 1.051 219 V CB -0.912 30.937 31.823 0.043 0.000 0.658 219 V HN 0.649 nan 8.190 nan 0.000 0.455 220 E N 0.007 120.189 120.200 -0.031 0.000 2.051 220 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 220 E C 2.240 178.779 176.600 -0.102 0.000 0.991 220 E CA 1.321 57.685 56.400 -0.059 0.000 0.799 220 E CB -0.017 29.644 29.700 -0.065 0.000 0.748 220 E HN 0.591 nan 8.360 nan 0.000 0.449 221 E N -0.001 120.089 120.200 -0.185 0.000 2.150 221 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 221 E C 1.875 178.453 176.600 -0.036 0.000 0.985 221 E CA 0.920 57.125 56.400 -0.327 0.000 0.814 221 E CB -0.093 28.982 29.700 -1.041 0.000 0.752 221 E HN 0.352 nan 8.360 nan 0.000 0.466 222 A N 0.935 123.779 122.820 0.040 0.000 1.968 222 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 222 A C 2.242 179.757 177.584 -0.114 0.000 1.169 222 A CA 0.596 52.591 52.037 -0.071 0.000 0.638 222 A CB -0.432 18.532 19.000 -0.060 0.000 0.812 222 A HN 0.129 nan 8.150 nan 0.000 0.446 223 I N -0.781 119.748 120.570 -0.069 0.000 2.394 223 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 223 I C 2.715 178.797 176.117 -0.059 0.000 1.136 223 I CA 1.487 62.746 61.300 -0.069 0.000 1.425 223 I CB -0.206 37.762 38.000 -0.054 0.000 1.079 223 I HN 0.474 nan 8.210 nan 0.000 0.425 224 Q N -0.024 119.748 119.800 -0.048 0.000 2.084 224 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 224 Q C 2.540 178.535 176.000 -0.008 0.000 0.978 224 Q CA 2.235 58.021 55.803 -0.028 0.000 0.844 224 Q CB -0.231 28.487 28.738 -0.034 0.000 0.898 224 Q HN 0.652 nan 8.270 nan 0.000 0.426 225 C N -0.209 119.092 119.300 0.000 0.000 2.432 225 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 225 C C 2.750 177.712 174.990 -0.047 0.000 1.249 225 C CA 1.152 60.171 59.018 0.002 0.000 1.725 225 C CB -1.198 26.511 27.740 -0.051 0.000 2.028 225 C HN 0.656 nan 8.230 nan 0.000 0.477 226 A N -0.282 122.486 122.820 -0.088 0.000 2.019 226 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 226 A C 2.053 179.603 177.584 -0.058 0.000 1.164 226 A CA 1.764 53.750 52.037 -0.085 0.000 0.644 226 A CB -0.643 18.292 19.000 -0.108 0.000 0.805 226 A HN 0.801 nan 8.150 nan 0.000 0.449 227 E N -0.096 120.078 120.200 -0.043 0.000 2.047 227 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 227 E C 1.973 178.569 176.600 -0.006 0.000 0.987 227 E CA 1.238 57.622 56.400 -0.027 0.000 0.799 227 E CB -0.106 29.581 29.700 -0.020 0.000 0.752 227 E HN 0.585 nan 8.360 nan 0.000 0.449 228 K N 0.411 120.813 120.400 0.003 0.000 2.103 228 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 228 K C 2.112 178.722 176.600 0.016 0.000 1.048 228 K CA 1.027 57.327 56.287 0.021 0.000 0.930 228 K CB -0.092 32.427 32.500 0.032 0.000 0.716 228 K HN 0.181 nan 8.250 nan 0.000 0.444 229 I N 0.854 121.422 120.570 -0.004 0.000 2.286 229 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 229 I C 2.477 178.583 176.117 -0.018 0.000 1.104 229 I CA 0.857 62.147 61.300 -0.017 0.000 1.397 229 I CB -0.359 37.623 38.000 -0.031 0.000 1.072 229 I HN 0.121 nan 8.210 nan 0.000 0.417 230 A N 0.884 123.694 122.820 -0.018 0.000 2.019 230 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 230 A C 1.921 179.515 177.584 0.017 0.000 1.164 230 A CA 1.507 53.537 52.037 -0.012 0.000 0.644 230 A CB -0.561 18.424 19.000 -0.026 0.000 0.805 230 A HN 0.417 nan 8.150 nan 0.000 0.449 231 N N 0.796 119.519 118.700 0.038 0.000 2.396 231 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 231 N C 0.087 175.692 175.510 0.158 0.000 1.028 231 N CA 0.375 53.481 53.050 0.092 0.000 0.893 231 N CB -0.263 38.279 38.487 0.092 0.000 0.967 231 N HN 0.476 nan 8.380 nan 0.000 0.440 232 N N 0.250 118.983 118.700 0.055 0.000 2.408 232 N HA -0.015 4.725 4.740 -0.000 0.000 0.260 232 N C 0.001 175.393 175.510 -0.196 0.000 1.242 232 N CA -0.087 52.902 53.050 -0.102 0.000 0.959 232 N CB 0.539 38.931 38.487 -0.158 0.000 1.201 232 N HN -0.096 nan 8.380 nan 0.000 0.511 233 S N 0.063 115.448 115.700 -0.525 0.000 2.525 233 S HA 0.006 4.476 4.470 -0.000 0.000 0.285 233 S C 1.222 175.726 174.600 -0.160 0.000 1.283 233 S CA -0.160 57.855 58.200 -0.309 0.000 1.072 233 S CB 0.167 63.098 63.200 -0.447 0.000 0.867 233 S HN 0.333 nan 8.310 nan 0.000 0.492 234 K N 4.011 124.372 120.400 -0.065 0.000 2.057 234 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 234 K C 1.833 178.406 176.600 -0.045 0.000 1.049 234 K CA 1.646 57.909 56.287 -0.040 0.000 0.931 234 K CB -0.243 32.255 32.500 -0.004 0.000 0.714 234 K HN 0.794 nan 8.250 nan 0.000 0.440 235 I N 0.925 121.468 120.570 -0.046 0.000 2.315 235 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 235 I C 1.673 177.751 176.117 -0.066 0.000 1.117 235 I CA 1.030 62.303 61.300 -0.045 0.000 1.404 235 I CB 0.129 38.103 38.000 -0.043 0.000 1.071 235 I HN 0.053 nan 8.210 nan 0.000 0.419 236 I N 0.198 120.704 120.570 -0.105 0.000 2.286 236 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 236 I C 2.647 178.709 176.117 -0.091 0.000 1.104 236 I CA 1.080 62.311 61.300 -0.115 0.000 1.397 236 I CB -1.355 36.532 38.000 -0.189 0.000 1.072 236 I HN 0.110 nan 8.210 nan 0.000 0.417 237 V N 1.598 121.452 119.914 -0.100 0.000 2.332 237 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 237 V C 2.824 178.893 176.094 -0.041 0.000 1.055 237 V CA 1.892 64.150 62.300 -0.070 0.000 1.038 237 V CB -0.984 30.797 31.823 -0.069 0.000 0.651 237 V HN 0.456 nan 8.190 nan 0.000 0.450 238 A N -0.998 121.801 122.820 -0.035 0.000 1.930 238 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 238 A C 2.221 179.796 177.584 -0.015 0.000 1.175 238 A CA 1.952 53.977 52.037 -0.019 0.000 0.627 238 A CB -0.416 18.576 19.000 -0.014 0.000 0.815 238 A HN 0.495 nan 8.150 nan 0.000 0.443 239 M N -0.612 118.975 119.600 -0.021 0.000 2.132 239 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 239 M C 2.557 178.853 176.300 -0.006 0.000 1.065 239 M CA 1.413 56.707 55.300 -0.011 0.000 1.122 239 M CB -0.402 32.191 32.600 -0.012 0.000 1.365 239 M HN 0.481 nan 8.290 nan 0.000 0.411 240 A N 0.603 123.415 122.820 -0.013 0.000 1.902 240 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 240 A C 2.132 179.713 177.584 -0.005 0.000 1.181 240 A CA 2.071 54.102 52.037 -0.009 0.000 0.623 240 A CB -0.681 18.308 19.000 -0.018 0.000 0.818 240 A HN 0.497 nan 8.150 nan 0.000 0.443 241 K N -0.240 120.157 120.400 -0.004 0.000 2.097 241 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 241 K C 1.933 178.542 176.600 0.015 0.000 1.050 241 K CA 1.707 57.999 56.287 0.008 0.000 0.938 241 K CB -0.175 32.327 32.500 0.004 0.000 0.718 241 K HN 0.523 nan 8.250 nan 0.000 0.442 242 E N -0.008 120.197 120.200 0.008 0.000 2.150 242 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 242 E C 1.868 178.472 176.600 0.006 0.000 0.985 242 E CA 1.139 57.545 56.400 0.011 0.000 0.814 242 E CB 0.009 29.712 29.700 0.006 0.000 0.752 242 E HN 0.279 nan 8.360 nan 0.000 0.466 243 S N -0.930 114.768 115.700 -0.003 0.000 2.371 243 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 243 S C 1.929 176.508 174.600 -0.035 0.000 1.029 243 S CA 1.004 59.192 58.200 -0.019 0.000 0.978 243 S CB -0.108 63.081 63.200 -0.018 0.000 0.833 243 S HN 0.176 nan 8.310 nan 0.000 0.466 244 V N 2.943 122.844 119.914 -0.022 0.000 2.343 244 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 244 V C 2.348 178.431 176.094 -0.018 0.000 1.051 244 V CA 1.851 64.132 62.300 -0.032 0.000 1.036 244 V CB -0.852 30.976 31.823 0.009 0.000 0.654 244 V HN 0.480 nan 8.190 nan 0.000 0.451 245 N N 0.523 119.261 118.700 0.064 0.000 2.223 245 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 245 N C 1.787 177.362 175.510 0.108 0.000 1.016 245 N CA 1.526 54.678 53.050 0.170 0.000 0.863 245 N CB -0.422 38.142 38.487 0.128 0.000 0.983 245 N HN 0.506 nan 8.380 nan 0.000 0.429 246 A N 0.635 123.458 122.820 0.005 0.000 2.125 246 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 246 A C 2.184 179.696 177.584 -0.120 0.000 1.156 246 A CA 1.373 53.394 52.037 -0.027 0.000 0.671 246 A CB -0.499 18.481 19.000 -0.035 0.000 0.794 246 A HN 0.284 nan 8.150 nan 0.000 0.459 247 A N -1.428 121.219 122.820 -0.287 0.000 2.178 247 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 247 A C 1.278 178.492 177.584 -0.617 0.000 1.157 247 A CA 1.032 52.766 52.037 -0.506 0.000 0.689 247 A CB -0.599 17.971 19.000 -0.718 0.000 0.787 247 A HN 0.496 nan 8.150 nan 0.000 0.465 248 F N -0.824 119.120 119.950 -0.010 0.000 2.678 248 F HA 0.251 4.778 4.527 -0.000 0.000 0.305 248 F C 1.244 177.041 175.800 -0.005 0.000 1.090 248 F CA -0.034 57.962 58.000 -0.007 0.000 1.272 248 F CB 0.597 39.594 39.000 -0.005 0.000 1.060 248 F HN 0.142 nan 8.300 nan 0.000 0.576 249 E N -0.217 120.038 120.200 0.093 0.000 2.601 249 E HA 0.328 4.678 4.350 -0.000 0.000 0.219 249 E C 0.257 176.871 176.600 0.025 0.000 0.964 249 E CA 0.446 56.886 56.400 0.067 0.000 1.050 249 E CB 1.007 30.745 29.700 0.063 0.000 1.068 249 E HN 0.334 nan 8.360 nan 0.000 0.496 250 M N -0.261 119.338 119.600 -0.002 0.000 2.813 250 M HA 0.210 4.690 4.480 -0.000 0.000 0.270 250 M C -0.331 175.953 176.300 -0.028 0.000 1.267 250 M CA -0.727 54.564 55.300 -0.015 0.000 0.822 250 M CB 2.194 34.777 32.600 -0.027 0.000 1.671 250 M HN -0.151 nan 8.290 nan 0.000 0.468 251 T N -0.848 113.691 114.554 -0.025 0.000 2.828 251 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 251 T C 0.733 175.406 174.700 -0.046 0.000 1.019 251 T CA -0.714 61.368 62.100 -0.030 0.000 1.031 251 T CB 0.736 69.592 68.868 -0.021 0.000 1.001 251 T HN 0.596 nan 8.240 nan 0.000 0.531 252 L N 1.390 122.583 121.223 -0.050 0.000 2.079 252 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 252 L C 2.626 179.463 176.870 -0.055 0.000 1.081 252 L CA 2.103 56.906 54.840 -0.061 0.000 0.752 252 L CB -1.587 40.438 42.059 -0.057 0.000 0.896 252 L HN 0.971 nan 8.230 nan 0.000 0.433 253 T N -0.474 114.054 114.554 -0.043 0.000 2.684 253 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 253 T C 1.706 176.381 174.700 -0.041 0.000 1.036 253 T CA 1.647 63.724 62.100 -0.039 0.000 1.148 253 T CB -0.162 68.689 68.868 -0.028 0.000 0.863 253 T HN 0.377 nan 8.240 nan 0.000 0.436 254 E N 0.531 120.709 120.200 -0.037 0.000 2.158 254 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 254 E C 2.554 179.128 176.600 -0.045 0.000 0.982 254 E CA 0.827 57.206 56.400 -0.035 0.000 0.823 254 E CB -0.743 28.942 29.700 -0.025 0.000 0.766 254 E HN 0.556 nan 8.360 nan 0.000 0.468 255 G N 2.008 110.774 108.800 -0.055 0.000 2.421 255 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 255 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 255 G C 1.553 176.409 174.900 -0.074 0.000 1.171 255 G CA 0.624 45.683 45.100 -0.069 0.000 0.775 255 G HN 0.184 nan 8.290 nan 0.000 0.543 256 N N 0.730 119.385 118.700 -0.076 0.000 2.120 256 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 256 N C 2.170 177.625 175.510 -0.091 0.000 1.024 256 N CA 0.942 53.940 53.050 -0.087 0.000 0.852 256 N CB -0.236 38.203 38.487 -0.082 0.000 1.003 256 N HN 0.378 nan 8.380 nan 0.000 0.424 257 K N 0.384 120.740 120.400 -0.074 0.000 2.057 257 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 257 K C 1.982 178.535 176.600 -0.078 0.000 1.050 257 K CA 0.625 56.868 56.287 -0.073 0.000 0.935 257 K CB -0.276 32.196 32.500 -0.045 0.000 0.715 257 K HN 0.066 nan 8.250 nan 0.000 0.439 258 L N 1.874 123.062 121.223 -0.059 0.000 2.017 258 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 258 L C 2.354 179.191 176.870 -0.055 0.000 1.073 258 L CA 1.811 56.623 54.840 -0.047 0.000 0.745 258 L CB -0.422 41.617 42.059 -0.034 0.000 0.894 258 L HN 0.189 nan 8.230 nan 0.000 0.432 259 E N -0.358 119.803 120.200 -0.064 0.000 2.070 259 E HA -0.354 3.996 4.350 -0.000 0.000 0.197 259 E C 2.197 178.762 176.600 -0.059 0.000 1.004 259 E CA 1.718 58.085 56.400 -0.055 0.000 0.805 259 E CB -0.075 29.579 29.700 -0.078 0.000 0.744 259 E HN 0.399 nan 8.360 nan 0.000 0.451 260 K N 0.997 121.311 120.400 -0.144 0.000 2.057 260 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 260 K C 1.968 178.305 176.600 -0.438 0.000 1.049 260 K CA 1.660 57.775 56.287 -0.286 0.000 0.931 260 K CB 0.021 32.303 32.500 -0.364 0.000 0.714 260 K HN 0.014 nan 8.250 nan 0.000 0.440 261 K N -0.081 120.161 120.400 -0.263 0.000 2.097 261 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 261 K C 2.012 178.614 176.600 0.002 0.000 1.050 261 K CA 1.298 57.510 56.287 -0.126 0.000 0.938 261 K CB -0.095 32.386 32.500 -0.032 0.000 0.718 261 K HN 0.134 nan 8.250 nan 0.000 0.442 262 L N -0.116 121.116 121.223 0.015 0.000 2.109 262 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 262 L C 2.306 179.243 176.870 0.112 0.000 1.086 262 L CA 0.720 55.592 54.840 0.053 0.000 0.760 262 L CB -0.350 41.732 42.059 0.038 0.000 0.910 262 L HN 0.124 nan 8.230 nan 0.000 0.437 263 F N 0.252 120.197 119.950 -0.008 0.000 2.095 263 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 263 F C 2.400 178.398 175.800 0.330 0.000 1.104 263 F CA 1.582 59.638 58.000 0.093 0.000 1.232 263 F CB -0.506 38.491 39.000 -0.004 0.000 0.987 263 F HN -0.012 nan 8.300 nan 0.000 0.475 264 Y N 0.333 120.616 120.300 -0.027 0.000 2.224 264 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 264 Y C 2.946 178.853 175.900 0.011 0.000 1.146 264 Y CA 1.024 59.054 58.100 -0.117 0.000 1.182 264 Y CB -1.615 36.813 38.460 -0.053 0.000 0.983 264 Y HN 0.074 nan 8.280 nan 0.000 0.524 265 S N -0.523 115.283 115.700 0.176 0.000 2.399 265 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 265 S C 2.214 176.842 174.600 0.048 0.000 1.022 265 S CA 1.721 59.977 58.200 0.094 0.000 0.983 265 S CB -0.640 62.594 63.200 0.057 0.000 0.803 265 S HN 0.747 nan 8.310 nan 0.000 0.480 266 T N -0.438 114.125 114.554 0.014 0.000 2.849 266 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 266 T C 1.308 175.885 174.700 -0.205 0.000 1.066 266 T CA 0.956 62.988 62.100 -0.113 0.000 1.130 266 T CB -0.674 68.087 68.868 -0.178 0.000 0.864 266 T HN 0.324 nan 8.240 nan 0.000 0.481 267 F N 1.726 121.583 119.950 -0.156 0.000 2.604 267 F HA 0.433 4.960 4.527 -0.000 0.000 0.298 267 F C 2.513 178.260 175.800 -0.089 0.000 1.131 267 F CA 0.111 58.032 58.000 -0.132 0.000 1.457 267 F CB -0.398 38.501 39.000 -0.169 0.000 1.095 267 F HN 0.306 nan 8.300 nan 0.000 0.574 268 A N -0.611 122.236 122.820 0.045 0.000 2.251 268 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 268 A C 1.159 178.708 177.584 -0.058 0.000 1.187 268 A CA 0.657 52.695 52.037 0.002 0.000 0.823 268 A CB -0.951 18.048 19.000 -0.002 0.000 0.846 268 A HN 0.237 nan 8.150 nan 0.000 0.486 269 T N -4.076 110.426 114.554 -0.085 0.000 2.952 269 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 269 T C 0.060 174.719 174.700 -0.067 0.000 1.024 269 T CA -0.408 61.623 62.100 -0.115 0.000 1.029 269 T CB 1.378 70.173 68.868 -0.122 0.000 1.094 269 T HN 0.072 nan 8.240 nan 0.000 0.515 270 D N 0.451 120.836 120.400 -0.025 0.000 2.234 270 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 270 D C 1.257 177.598 176.300 0.068 0.000 0.962 270 D CA 0.793 54.822 54.000 0.048 0.000 0.855 270 D CB -0.021 40.859 40.800 0.133 0.000 0.951 270 D HN 0.572 nan 8.370 nan 0.000 0.500 271 D N 0.584 121.034 120.400 0.083 0.000 2.178 271 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 271 D C 2.021 178.406 176.300 0.142 0.000 0.974 271 D CA 0.461 54.577 54.000 0.192 0.000 0.841 271 D CB -0.029 40.853 40.800 0.135 0.000 0.953 271 D HN 0.133 nan 8.370 nan 0.000 0.478 272 R N 0.878 121.353 120.500 -0.042 0.000 2.090 272 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 272 R C 2.025 178.257 176.300 -0.113 0.000 1.110 272 R CA 0.537 56.543 56.100 -0.156 0.000 0.973 272 R CB 0.005 30.059 30.300 -0.411 0.000 0.869 272 R HN -0.001 nan 8.270 nan 0.000 0.440 273 R N 1.035 121.492 120.500 -0.071 0.000 2.070 273 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 273 R C 2.052 178.366 176.300 0.024 0.000 1.137 273 R CA 1.870 57.957 56.100 -0.022 0.000 0.945 273 R CB -0.451 29.851 30.300 0.003 0.000 0.845 273 R HN 0.224 nan 8.270 nan 0.000 0.430 274 E N -0.433 119.800 120.200 0.055 0.000 2.051 274 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 274 E C 1.857 178.492 176.600 0.058 0.000 0.991 274 E CA 1.920 58.346 56.400 0.044 0.000 0.799 274 E CB -0.818 28.909 29.700 0.044 0.000 0.748 274 E HN 0.376 nan 8.360 nan 0.000 0.449 275 G N 0.292 109.209 108.800 0.197 0.000 2.446 275 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 275 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 275 G C 1.713 176.707 174.900 0.156 0.000 1.168 275 G CA 1.213 46.469 45.100 0.259 0.000 0.771 275 G HN 0.295 nan 8.290 nan 0.000 0.551 276 M N 0.675 120.337 119.600 0.103 0.000 2.254 276 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 276 M C 2.869 179.257 176.300 0.146 0.000 1.066 276 M CA 0.939 56.307 55.300 0.114 0.000 1.123 276 M CB 0.011 32.644 32.600 0.055 0.000 1.388 276 M HN 0.181 nan 8.290 nan 0.000 0.425 277 S N 0.809 116.564 115.700 0.092 0.000 2.368 277 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 277 S C 2.097 176.734 174.600 0.062 0.000 1.029 277 S CA 1.256 59.499 58.200 0.071 0.000 0.988 277 S CB -0.340 62.884 63.200 0.039 0.000 0.838 277 S HN 0.552 nan 8.310 nan 0.000 0.462 278 A N 0.939 123.789 122.820 0.050 0.000 1.940 278 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 278 A C 1.879 179.491 177.584 0.047 0.000 1.176 278 A CA 1.436 53.484 52.037 0.017 0.000 0.631 278 A CB -0.809 18.176 19.000 -0.024 0.000 0.814 278 A HN 0.497 nan 8.150 nan 0.000 0.446 279 F N 0.680 120.633 119.950 0.005 0.000 2.084 279 F HA -0.142 4.384 4.527 -0.000 0.000 0.296 279 F C 2.288 178.096 175.800 0.014 0.000 1.111 279 F CA 2.068 60.078 58.000 0.017 0.000 1.224 279 F CB -0.390 38.630 39.000 0.034 0.000 0.991 279 F HN 0.024 nan 8.300 nan 0.000 0.471 280 V N 0.373 120.373 119.914 0.144 0.000 2.343 280 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 280 V C 1.800 177.866 176.094 -0.046 0.000 1.051 280 V CA 2.274 64.609 62.300 0.057 0.000 1.036 280 V CB -0.776 31.123 31.823 0.127 0.000 0.654 280 V HN 0.350 nan 8.190 nan 0.000 0.451 281 E N -0.101 120.079 120.200 -0.034 0.000 2.476 281 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 281 E C -0.000 176.550 176.600 -0.083 0.000 1.064 281 E CA -0.232 56.139 56.400 -0.047 0.000 0.866 281 E CB 0.087 29.772 29.700 -0.024 0.000 0.952 281 E HN 0.387 nan 8.360 nan 0.000 0.492 282 K N 0.673 120.987 120.400 -0.143 0.000 3.148 282 K HA -0.225 4.095 4.320 -0.000 0.000 0.267 282 K C -0.341 176.197 176.600 -0.103 0.000 0.996 282 K CA 0.929 57.120 56.287 -0.161 0.000 0.737 282 K CB -1.961 30.457 32.500 -0.137 0.000 1.308 282 K HN 0.426 nan 8.250 nan 0.000 0.470 283 R N -1.308 119.141 120.500 -0.084 0.000 2.855 283 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 283 R C -0.541 175.720 176.300 -0.064 0.000 1.034 283 R CA -1.314 54.747 56.100 -0.065 0.000 0.944 283 R CB 1.430 31.696 30.300 -0.058 0.000 1.219 283 R HN 0.003 nan 8.270 nan 0.000 0.474 284 K N 0.772 121.131 120.400 -0.069 0.000 2.298 284 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 284 K C -0.534 175.977 176.600 -0.148 0.000 1.032 284 K CA -0.175 56.059 56.287 -0.087 0.000 0.958 284 K CB 1.148 33.603 32.500 -0.075 0.000 0.978 284 K HN 0.672 nan 8.250 nan 0.000 0.472 285 A N 3.699 126.375 122.820 -0.239 0.000 2.340 285 A HA 0.160 4.480 4.320 -0.000 0.000 0.268 285 A C -0.381 176.860 177.584 -0.573 0.000 1.100 285 A CA -0.498 51.274 52.037 -0.442 0.000 0.803 285 A CB 0.280 18.883 19.000 -0.662 0.000 1.043 285 A HN 0.942 nan 8.150 nan 0.000 0.488 286 N N 2.120 120.524 118.700 -0.494 0.000 2.564 286 N HA 0.399 5.139 4.740 -0.000 0.000 0.248 286 N C -1.544 173.791 175.510 -0.292 0.000 0.986 286 N CA -0.309 52.542 53.050 -0.331 0.000 0.921 286 N CB 0.333 38.730 38.487 -0.150 0.000 1.136 286 N HN 0.378 nan 8.380 nan 0.000 0.509 287 F N 1.890 121.847 119.950 0.010 0.000 2.382 287 F HA 0.314 4.841 4.527 -0.000 0.000 0.331 287 F C 1.449 177.260 175.800 0.018 0.000 1.121 287 F CA -0.298 57.710 58.000 0.013 0.000 1.183 287 F CB 1.127 40.132 39.000 0.010 0.000 1.207 287 F HN 0.369 nan 8.300 nan 0.000 0.555 288 K N 0.145 120.691 120.400 0.244 0.000 2.564 288 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 288 K C -1.050 175.640 176.600 0.149 0.000 1.086 288 K CA -0.185 56.191 56.287 0.147 0.000 1.062 288 K CB 0.386 32.951 32.500 0.108 0.000 0.849 288 K HN 0.510 nan 8.250 nan 0.000 0.529 289 D N 2.040 122.530 120.400 0.151 0.000 2.689 289 D HA -0.240 4.400 4.640 -0.000 0.000 0.237 289 D C -0.468 175.932 176.300 0.168 0.000 1.148 289 D CA 1.365 55.427 54.000 0.104 0.000 0.656 289 D CB -1.035 39.813 40.800 0.079 0.000 1.050 289 D HN 0.522 nan 8.370 nan 0.000 0.426 290 H N 0.000 119.087 119.070 0.028 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.060 56.048 0.019 0.000 1.023 290 H CB 0.000 29.777 29.762 0.026 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496