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 2avw_1_B DATA FIRST_RESID 48 DATA SEQUENCE VTSVWTKGVT PPANFTQGED VFHAPYVANQ GWYDITKTFN GKDDLLAGAA DATA SEQUENCE TAGNMLHWWF DQNKDQIKRY LEEHPEKQKI NFNGEQMFDV KEAIDTKNHQ DATA SEQUENCE LDSKLFEYFK EKAFPYLSTK HLGVFPDHVI DMFINGYRLS LTNHGPTPVK DATA SEQUENCE EGSKDPRGGI FDAVFTRGDQ SKLLTSRHDF KEKNLKEISD LIKKELTEGK DATA SEQUENCE ALGLSHTYAN VRINHVINLW GADFDSNGNL KAIYVTDSDS NASIGMKKYF DATA SEQUENCE VGVNSAGKVA ISAKEIKEDN IGAQVLGLFT LSTGQDSWN 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.156 176.094 0.103 0.000 1.182 48 V CA 0.000 62.348 62.300 0.080 0.000 1.235 48 V CB 0.000 31.869 31.823 0.077 0.000 1.184 49 T N -0.707 113.936 114.554 0.147 0.000 2.907 49 T HA 0.946 5.290 4.350 -0.010 0.000 0.292 49 T C -0.291 174.570 174.700 0.268 0.000 1.043 49 T CA 0.016 62.216 62.100 0.167 0.000 1.003 49 T CB 1.646 70.586 68.868 0.121 0.000 1.084 49 T HN 2.478 nan 8.240 nan 0.000 0.483 50 S N 0.275 116.129 115.700 0.257 0.000 2.595 50 S HA 0.811 5.275 4.470 -0.010 0.000 0.281 50 S C -1.201 173.570 174.600 0.285 0.000 1.117 50 S CA -0.838 57.544 58.200 0.304 0.000 0.873 50 S CB 1.604 64.955 63.200 0.251 0.000 1.108 50 S HN 0.884 nan 8.310 nan 0.000 0.477 51 V N 1.236 121.303 119.914 0.256 0.000 2.638 51 V HA 0.567 4.681 4.120 -0.010 0.000 0.306 51 V C -1.450 174.683 176.094 0.066 0.000 1.052 51 V CA -0.506 61.921 62.300 0.211 0.000 0.885 51 V CB 1.265 33.208 31.823 0.200 0.000 0.999 51 V HN 0.980 nan 8.190 nan 0.000 0.424 52 W N 1.214 122.605 121.300 0.151 0.000 2.689 52 W HA 0.584 5.238 4.660 -0.010 0.000 0.340 52 W C 0.579 177.199 176.519 0.168 0.000 1.060 52 W CA -0.483 56.952 57.345 0.150 0.000 1.218 52 W CB 1.644 31.168 29.460 0.107 0.000 1.410 52 W HN 0.453 nan 8.180 nan 0.000 0.528 53 T N 2.912 117.733 114.554 0.445 0.000 2.933 53 T HA -0.079 4.265 4.350 -0.010 0.000 0.306 53 T C 0.322 175.283 174.700 0.435 0.000 1.045 53 T CA -0.026 62.281 62.100 0.346 0.000 1.143 53 T CB 0.146 69.211 68.868 0.328 0.000 1.003 53 T HN 0.282 nan 8.240 nan 0.000 0.540 54 K N 2.110 122.766 120.400 0.426 0.000 2.504 54 K HA 0.072 4.386 4.320 -0.010 0.000 0.278 54 K C 1.351 178.281 176.600 0.550 0.000 1.025 54 K CA 1.003 57.562 56.287 0.453 0.000 1.093 54 K CB -0.521 32.261 32.500 0.470 0.000 0.873 54 K HN 0.924 nan 8.250 nan 0.000 0.483 55 G N 2.213 111.229 108.800 0.360 0.000 2.179 55 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.260 55 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.260 55 G C -0.156 174.929 174.900 0.307 0.000 0.977 55 G CA 0.155 45.434 45.100 0.298 0.000 0.641 55 G HN 0.532 nan 8.290 nan 0.000 0.533 56 V N 1.688 121.810 119.914 0.347 0.000 2.370 56 V HA 0.534 4.648 4.120 -0.010 0.000 0.279 56 V C 0.717 176.844 176.094 0.055 0.000 1.029 56 V CA -0.074 62.394 62.300 0.280 0.000 0.870 56 V CB 1.525 33.610 31.823 0.437 0.000 0.984 56 V HN 0.244 nan 8.190 nan 0.000 0.451 57 T N 8.369 122.903 114.554 -0.033 0.000 2.749 57 T HA 0.280 4.624 4.350 -0.010 0.000 0.295 57 T C -2.359 172.047 174.700 -0.489 0.000 0.936 57 T CA -0.781 61.196 62.100 -0.205 0.000 1.060 57 T CB 1.047 69.849 68.868 -0.110 0.000 0.904 57 T HN 0.444 nan 8.240 nan 0.000 0.500 58 P HA 0.185 nan 4.420 nan 0.000 0.264 58 P C -2.364 174.571 177.300 -0.608 0.000 1.193 58 P CA -0.989 61.373 63.100 -1.231 0.000 0.763 58 P CB -0.164 30.824 31.700 -1.186 0.000 0.810 59 P HA 0.138 nan 4.420 nan 0.000 0.272 59 P C -0.076 177.078 177.300 -0.243 0.000 1.223 59 P CA 0.104 62.956 63.100 -0.412 0.000 0.784 59 P CB 0.621 31.856 31.700 -0.775 0.000 0.923 60 A N 1.919 124.622 122.820 -0.195 0.000 2.551 60 A HA 0.070 4.384 4.320 -0.010 0.000 0.252 60 A C 0.702 178.237 177.584 -0.082 0.000 1.199 60 A CA -0.167 51.826 52.037 -0.072 0.000 0.972 60 A CB -0.420 18.540 19.000 -0.068 0.000 1.153 60 A HN 0.613 nan 8.150 nan 0.000 0.559 61 N N -0.005 118.571 118.700 -0.206 0.000 2.451 61 N HA 0.164 4.898 4.740 -0.010 0.000 0.264 61 N C -0.944 174.396 175.510 -0.284 0.000 1.167 61 N CA -0.332 52.605 53.050 -0.188 0.000 0.898 61 N CB -0.302 38.083 38.487 -0.169 0.000 1.176 61 N HN 0.117 nan 8.380 nan 0.000 0.507 62 F N 1.235 121.032 119.950 -0.255 0.000 2.504 62 F HA 0.250 4.770 4.527 -0.011 0.000 0.369 62 F C 1.226 176.691 175.800 -0.558 0.000 1.082 62 F CA 0.195 57.862 58.000 -0.555 0.000 1.216 62 F CB 1.222 39.821 39.000 -0.669 0.000 1.108 62 F HN -0.078 nan 8.300 nan 0.000 0.554 63 T N 3.333 117.597 114.554 -0.484 0.000 2.900 63 T HA 0.328 4.672 4.350 -0.010 0.000 0.295 63 T C -1.082 173.574 174.700 -0.074 0.000 1.044 63 T CA -0.754 61.230 62.100 -0.193 0.000 0.995 63 T CB 1.336 70.103 68.868 -0.167 0.000 1.072 63 T HN 0.470 nan 8.240 nan 0.000 0.473 64 Q N 2.438 122.437 119.800 0.331 0.000 2.295 64 Q HA 0.611 4.945 4.340 -0.010 0.000 0.259 64 Q C 0.284 176.438 176.000 0.256 0.000 0.976 64 Q CA -0.019 56.051 55.803 0.446 0.000 0.923 64 Q CB 0.645 29.602 28.738 0.365 0.000 1.185 64 Q HN 0.873 nan 8.270 nan 0.000 0.410 65 G N 2.622 111.601 108.800 0.298 0.000 2.671 65 G HA2 0.236 4.189 3.960 -0.010 0.000 0.275 65 G HA3 0.236 4.189 3.960 -0.010 0.000 0.275 65 G C 0.128 175.154 174.900 0.211 0.000 1.368 65 G CA 0.019 45.281 45.100 0.271 0.000 1.044 65 G HN 0.804 nan 8.290 nan 0.000 0.543 66 E N -0.968 119.335 120.200 0.172 0.000 2.107 66 E HA -0.059 4.285 4.350 -0.010 0.000 0.191 66 E C 0.524 177.200 176.600 0.127 0.000 0.982 66 E CA 1.470 57.946 56.400 0.126 0.000 0.809 66 E CB 0.107 29.865 29.700 0.097 0.000 0.756 66 E HN 0.348 nan 8.360 nan 0.000 0.459 67 D N 0.252 120.742 120.400 0.150 0.000 2.469 67 D HA 0.170 4.803 4.640 -0.010 0.000 0.240 67 D C 0.145 176.565 176.300 0.200 0.000 1.087 67 D CA 0.126 54.212 54.000 0.143 0.000 0.876 67 D CB 1.703 42.570 40.800 0.112 0.000 1.160 67 D HN 0.059 nan 8.370 nan 0.000 0.497 68 V N 0.292 120.371 119.914 0.274 0.000 3.147 68 V HA 0.403 4.517 4.120 -0.010 0.000 0.306 68 V C -1.910 174.477 176.094 0.489 0.000 1.209 68 V CA -0.989 61.528 62.300 0.361 0.000 1.023 68 V CB 2.944 34.979 31.823 0.354 0.000 1.059 68 V HN -0.099 nan 8.190 nan 0.000 0.435 69 F N 5.667 125.783 119.950 0.278 0.000 2.404 69 F HA 0.770 5.290 4.527 -0.011 0.000 0.358 69 F C -0.013 176.017 175.800 0.383 0.000 1.120 69 F CA 0.096 58.234 58.000 0.231 0.000 1.144 69 F CB 0.069 39.122 39.000 0.088 0.000 1.133 69 F HN 0.803 nan 8.300 nan 0.000 0.495 70 H N 3.011 122.117 119.070 0.060 0.000 2.977 70 H HA 0.853 5.403 4.556 -0.010 0.000 0.350 70 H C -1.857 173.426 175.328 -0.074 0.000 1.238 70 H CA -1.452 54.687 56.048 0.152 0.000 1.124 70 H CB 1.370 31.215 29.762 0.138 0.000 1.866 70 H HN 0.590 nan 8.280 nan 0.000 0.550 71 A N 2.139 124.813 122.820 -0.242 0.000 2.323 71 A HA 0.471 4.785 4.320 -0.010 0.000 0.305 71 A C -2.904 174.670 177.584 -0.018 0.000 1.275 71 A CA -1.894 49.817 52.037 -0.544 0.000 0.804 71 A CB 0.161 18.329 19.000 -1.387 0.000 1.152 71 A HN 0.581 nan 8.150 nan 0.000 0.487 72 P HA -0.094 nan 4.420 nan 0.000 0.261 72 P C -0.302 177.116 177.300 0.197 0.000 1.173 72 P CA 0.594 63.809 63.100 0.190 0.000 0.760 72 P CB 0.020 31.789 31.700 0.114 0.000 0.783 73 Y N 4.043 124.403 120.300 0.100 0.000 2.810 73 Y HA 0.094 4.638 4.550 -0.010 0.000 0.332 73 Y C -0.216 175.559 175.900 -0.208 0.000 1.243 73 Y CA 0.428 58.467 58.100 -0.101 0.000 1.537 73 Y CB 0.241 38.600 38.460 -0.168 0.000 1.265 73 Y HN 0.074 nan 8.280 nan 0.000 0.572 74 V N 7.339 126.615 119.914 -1.063 0.000 2.482 74 V HA 0.524 4.638 4.120 -0.010 0.000 0.295 74 V C 0.079 175.406 176.094 -1.280 0.000 1.026 74 V CA -0.765 61.008 62.300 -0.879 0.000 0.856 74 V CB 1.008 32.581 31.823 -0.416 0.000 1.001 74 V HN 1.033 nan 8.190 nan 0.000 0.424 75 A N 4.129 126.314 122.820 -1.057 0.000 2.429 75 A HA 0.366 4.680 4.320 -0.010 0.000 0.242 75 A C 1.023 178.302 177.584 -0.508 0.000 1.088 75 A CA 0.126 51.706 52.037 -0.762 0.000 0.784 75 A CB -0.194 18.595 19.000 -0.351 0.000 1.038 75 A HN 1.094 nan 8.150 nan 0.000 0.501 76 N N -0.305 118.161 118.700 -0.390 0.000 2.727 76 N HA -0.140 4.594 4.740 -0.010 0.000 0.249 76 N C 0.075 175.427 175.510 -0.262 0.000 1.048 76 N CA 1.156 54.054 53.050 -0.254 0.000 0.714 76 N CB -0.440 37.954 38.487 -0.156 0.000 0.959 76 N HN 0.712 nan 8.380 nan 0.000 0.544 77 Q N -1.267 118.303 119.800 -0.383 0.000 2.217 77 Q HA 0.233 4.567 4.340 -0.010 0.000 0.217 77 Q C 1.628 177.583 176.000 -0.076 0.000 0.844 77 Q CA 0.851 56.519 55.803 -0.226 0.000 0.957 77 Q CB 0.894 29.499 28.738 -0.222 0.000 1.127 77 Q HN 0.636 nan 8.270 nan 0.000 0.503 78 G N 0.667 109.367 108.800 -0.167 0.000 2.279 78 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.223 78 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.223 78 G C -0.040 174.869 174.900 0.014 0.000 1.015 78 G CA 0.109 45.236 45.100 0.045 0.000 0.621 78 G HN 0.231 nan 8.290 nan 0.000 0.506 79 W N 0.168 121.151 121.300 -0.528 0.000 2.578 79 W HA 0.862 5.516 4.660 -0.010 0.000 0.364 79 W C -0.649 175.355 176.519 -0.859 0.000 1.144 79 W CA -2.072 54.709 57.345 -0.940 0.000 1.242 79 W CB 0.267 28.907 29.460 -1.368 0.000 1.382 79 W HN 0.052 nan 8.180 nan 0.000 0.625 80 Y N -0.090 120.130 120.300 -0.134 0.000 2.581 80 Y HA 0.312 4.855 4.550 -0.011 0.000 0.345 80 Y C -0.590 175.421 175.900 0.185 0.000 1.036 80 Y CA -1.004 57.149 58.100 0.089 0.000 1.042 80 Y CB 2.109 40.740 38.460 0.285 0.000 1.289 80 Y HN 0.383 nan 8.280 nan 0.000 0.471 81 D N 1.206 121.620 120.400 0.023 0.000 2.849 81 D HA 0.291 4.925 4.640 -0.010 0.000 0.314 81 D C -0.989 175.254 176.300 -0.095 0.000 1.210 81 D CA -0.053 53.952 54.000 0.008 0.000 0.756 81 D CB 0.014 40.768 40.800 -0.077 0.000 1.222 81 D HN 0.465 nan 8.370 nan 0.000 0.521 82 I N 1.151 121.678 120.570 -0.071 0.000 2.826 82 I HA -0.020 4.144 4.170 -0.010 0.000 0.295 82 I C 0.380 176.378 176.117 -0.197 0.000 1.213 82 I CA 0.969 62.148 61.300 -0.202 0.000 1.436 82 I CB 0.648 38.356 38.000 -0.488 0.000 1.348 82 I HN 0.176 nan 8.210 nan 0.000 0.570 83 T N 6.603 121.102 114.554 -0.090 0.000 2.807 83 T HA 0.333 4.677 4.350 -0.010 0.000 0.279 83 T C -0.306 174.476 174.700 0.136 0.000 0.993 83 T CA -0.984 61.127 62.100 0.018 0.000 0.970 83 T CB 1.319 70.223 68.868 0.060 0.000 0.950 83 T HN 0.389 nan 8.240 nan 0.000 0.441 84 K N 1.391 121.863 120.400 0.120 0.000 2.237 84 K HA 0.347 4.661 4.320 -0.010 0.000 0.270 84 K C 1.194 177.877 176.600 0.139 0.000 1.015 84 K CA -0.380 55.964 56.287 0.095 0.000 0.949 84 K CB 0.509 32.823 32.500 -0.310 0.000 0.976 84 K HN 0.726 nan 8.250 nan 0.000 0.472 85 T N -1.446 113.189 114.554 0.134 0.000 3.044 85 T HA 0.148 4.491 4.350 -0.010 0.000 0.260 85 T C 0.199 175.106 174.700 0.345 0.000 1.019 85 T CA -0.494 61.749 62.100 0.239 0.000 0.921 85 T CB -0.356 68.609 68.868 0.163 0.000 1.053 85 T HN 0.553 nan 8.240 nan 0.000 0.533 86 F N 3.309 123.321 119.950 0.102 0.000 3.004 86 F HA -0.194 4.328 4.527 -0.009 0.000 0.264 86 F C 0.960 176.796 175.800 0.059 0.000 0.979 86 F CA 0.428 58.476 58.000 0.080 0.000 0.896 86 F CB -2.378 36.667 39.000 0.076 0.000 0.813 86 F HN 0.477 nan 8.300 nan 0.000 0.804 87 N N 0.424 119.212 118.700 0.146 0.000 2.434 87 N HA 0.230 4.964 4.740 -0.010 0.000 0.196 87 N C 1.642 177.201 175.510 0.083 0.000 1.183 87 N CA 0.868 53.980 53.050 0.103 0.000 0.849 87 N CB 0.352 38.876 38.487 0.062 0.000 0.992 87 N HN 0.738 nan 8.380 nan 0.000 0.460 88 G N 0.280 109.139 108.800 0.098 0.000 2.234 88 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.235 88 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.235 88 G C 1.001 175.931 174.900 0.049 0.000 0.997 88 G CA 0.474 45.622 45.100 0.080 0.000 0.623 88 G HN 0.479 nan 8.290 nan 0.000 0.514 89 K N 0.042 120.453 120.400 0.018 0.000 2.313 89 K HA 0.162 4.476 4.320 -0.010 0.000 0.197 89 K C 1.513 178.078 176.600 -0.058 0.000 1.061 89 K CA 0.930 57.212 56.287 -0.008 0.000 0.980 89 K CB 0.182 32.666 32.500 -0.028 0.000 0.888 89 K HN 0.403 nan 8.250 nan 0.000 0.502 90 D N 0.103 120.441 120.400 -0.104 0.000 2.369 90 D HA -0.034 4.600 4.640 -0.010 0.000 0.211 90 D C 0.538 176.744 176.300 -0.155 0.000 1.077 90 D CA 0.173 54.087 54.000 -0.144 0.000 0.842 90 D CB 0.180 40.840 40.800 -0.233 0.000 0.947 90 D HN -0.095 nan 8.370 nan 0.000 0.509 91 D N 0.827 121.156 120.400 -0.118 0.000 2.158 91 D HA -0.127 4.507 4.640 -0.010 0.000 0.197 91 D C 1.230 177.502 176.300 -0.046 0.000 0.995 91 D CA 1.041 54.980 54.000 -0.103 0.000 0.846 91 D CB 0.057 40.950 40.800 0.155 0.000 0.941 91 D HN 0.357 nan 8.370 nan 0.000 0.456 92 L N -0.011 121.199 121.223 -0.021 0.000 3.202 92 L HA 0.275 4.609 4.340 -0.010 0.000 0.278 92 L C 0.504 177.324 176.870 -0.083 0.000 1.268 92 L CA -0.074 54.757 54.840 -0.015 0.000 1.034 92 L CB 0.562 42.624 42.059 0.005 0.000 1.407 92 L HN -0.098 nan 8.230 nan 0.000 0.581 93 L N 0.166 121.347 121.223 -0.069 0.000 2.984 93 L HA 0.307 4.640 4.340 -0.010 0.000 0.246 93 L C 2.015 178.856 176.870 -0.049 0.000 1.268 93 L CA -0.091 54.705 54.840 -0.073 0.000 1.054 93 L CB 0.395 42.458 42.059 0.006 0.000 1.393 93 L HN 0.268 nan 8.230 nan 0.000 0.532 94 A N 0.372 123.117 122.820 -0.124 0.000 2.024 94 A HA -0.106 4.208 4.320 -0.010 0.000 0.220 94 A C 2.279 179.667 177.584 -0.328 0.000 1.164 94 A CA 1.745 53.655 52.037 -0.211 0.000 0.643 94 A CB -0.504 18.316 19.000 -0.299 0.000 0.806 94 A HN 0.502 nan 8.150 nan 0.000 0.451 95 G N -0.665 107.907 108.800 -0.381 0.000 2.408 95 G HA2 0.065 4.018 3.960 -0.010 0.000 0.217 95 G HA3 0.065 4.018 3.960 -0.010 0.000 0.217 95 G C 1.649 176.297 174.900 -0.419 0.000 1.150 95 G CA 1.135 45.944 45.100 -0.485 0.000 0.776 95 G HN 0.761 nan 8.290 nan 0.000 0.542 96 A N 0.792 123.414 122.820 -0.330 0.000 2.016 96 A HA 0.485 4.799 4.320 -0.010 0.000 0.217 96 A C 2.681 180.261 177.584 -0.007 0.000 1.162 96 A CA 1.722 53.611 52.037 -0.246 0.000 0.662 96 A CB -0.420 18.479 19.000 -0.167 0.000 0.812 96 A HN 0.609 nan 8.150 nan 0.000 0.450 97 A N -0.893 121.866 122.820 -0.103 0.000 1.929 97 A HA -0.025 4.289 4.320 -0.010 0.000 0.216 97 A C 2.265 179.655 177.584 -0.323 0.000 1.176 97 A CA 2.105 53.879 52.037 -0.438 0.000 0.628 97 A CB -1.028 17.663 19.000 -0.513 0.000 0.816 97 A HN 0.379 nan 8.150 nan 0.000 0.444 98 T N 0.230 114.610 114.554 -0.291 0.000 2.777 98 T HA 0.033 4.377 4.350 -0.010 0.000 0.266 98 T C 2.238 176.785 174.700 -0.255 0.000 1.040 98 T CA 1.420 63.352 62.100 -0.280 0.000 1.141 98 T CB -0.384 68.279 68.868 -0.341 0.000 0.868 98 T HN 0.560 nan 8.240 nan 0.000 0.444 99 A N 1.430 124.093 122.820 -0.261 0.000 1.902 99 A HA 0.116 4.429 4.320 -0.010 0.000 0.217 99 A C 2.593 180.080 177.584 -0.161 0.000 1.181 99 A CA 1.879 53.782 52.037 -0.224 0.000 0.623 99 A CB -1.400 17.444 19.000 -0.259 0.000 0.818 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 G N 0.254 109.003 108.800 -0.086 0.000 2.459 100 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.217 100 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.217 100 G C 1.428 176.038 174.900 -0.483 0.000 1.183 100 G CA 1.134 46.106 45.100 -0.214 0.000 0.776 100 G HN 0.528 nan 8.290 nan 0.000 0.552 101 N N 0.421 118.947 118.700 -0.290 0.000 2.149 101 N HA -0.078 4.656 4.740 -0.010 0.000 0.188 101 N C 2.314 177.895 175.510 0.118 0.000 1.019 101 N CA 1.192 54.225 53.050 -0.028 0.000 0.857 101 N CB -0.332 38.309 38.487 0.257 0.000 0.997 101 N HN 0.362 nan 8.380 nan 0.000 0.426 102 M N 0.034 119.625 119.600 -0.014 0.000 2.229 102 M HA -0.024 4.449 4.480 -0.010 0.000 0.264 102 M C 1.916 178.308 176.300 0.154 0.000 1.063 102 M CA 0.931 56.276 55.300 0.074 0.000 1.114 102 M CB -0.103 32.446 32.600 -0.086 0.000 1.387 102 M HN 0.045 nan 8.290 nan 0.000 0.420 103 L N -1.270 119.860 121.223 -0.156 0.000 2.156 103 L HA -0.181 4.153 4.340 -0.010 0.000 0.208 103 L C 2.263 178.793 176.870 -0.567 0.000 1.095 103 L CA 1.194 55.804 54.840 -0.383 0.000 0.770 103 L CB -0.721 40.949 42.059 -0.649 0.000 0.914 103 L HN 0.399 nan 8.230 nan 0.000 0.439 104 H N -2.131 116.604 119.070 -0.557 0.000 2.357 104 H HA -0.246 4.304 4.556 -0.010 0.000 0.301 104 H C 1.995 177.168 175.328 -0.258 0.000 1.082 104 H CA 1.408 57.038 56.048 -0.696 0.000 1.342 104 H CB -0.045 28.894 29.762 -1.372 0.000 1.389 104 H HN 0.438 nan 8.280 nan 0.000 0.511 105 W N 1.037 122.369 121.300 0.053 0.000 2.355 105 W HA -0.259 4.395 4.660 -0.010 0.000 0.309 105 W C 2.055 178.771 176.519 0.329 0.000 1.206 105 W CA 1.236 58.818 57.345 0.394 0.000 1.284 105 W CB -0.768 29.006 29.460 0.525 0.000 1.145 105 W HN 0.253 nan 8.180 nan 0.000 0.502 106 W N 0.333 121.708 121.300 0.124 0.000 2.350 106 W HA -0.201 4.453 4.660 -0.010 0.000 0.289 106 W C 2.250 178.774 176.519 0.008 0.000 1.215 106 W CA 2.643 59.930 57.345 -0.097 0.000 1.236 106 W CB -0.858 28.636 29.460 0.057 0.000 1.130 106 W HN -0.042 nan 8.180 nan 0.000 0.541 107 F N 0.244 120.336 119.950 0.236 0.000 2.084 107 F HA -0.274 4.247 4.527 -0.010 0.000 0.296 107 F C 2.364 178.103 175.800 -0.101 0.000 1.111 107 F CA 0.971 59.024 58.000 0.087 0.000 1.224 107 F CB -0.672 38.426 39.000 0.164 0.000 0.991 107 F HN -0.233 nan 8.300 nan 0.000 0.471 108 D N 0.140 120.628 120.400 0.147 0.000 2.106 108 D HA -0.186 4.448 4.640 -0.010 0.000 0.191 108 D C 2.232 178.436 176.300 -0.159 0.000 0.997 108 D CA 1.203 55.214 54.000 0.019 0.000 0.834 108 D CB -0.603 40.249 40.800 0.088 0.000 0.956 108 D HN 0.241 nan 8.370 nan 0.000 0.448 109 Q N 0.290 119.880 119.800 -0.351 0.000 2.096 109 Q HA -0.066 4.268 4.340 -0.010 0.000 0.204 109 Q C 1.064 176.832 176.000 -0.387 0.000 0.982 109 Q CA 0.863 56.400 55.803 -0.443 0.000 0.850 109 Q CB -0.325 27.952 28.738 -0.769 0.000 0.901 109 Q HN 0.397 nan 8.270 nan 0.000 0.422 110 N N 0.516 118.930 118.700 -0.477 0.000 2.273 110 N HA 0.036 4.769 4.740 -0.010 0.000 0.231 110 N C 1.096 176.334 175.510 -0.453 0.000 1.134 110 N CA -0.077 52.646 53.050 -0.545 0.000 0.856 110 N CB 0.570 38.570 38.487 -0.811 0.000 1.068 110 N HN 0.250 nan 8.380 nan 0.000 0.510 111 K N 1.317 121.549 120.400 -0.280 0.000 2.071 111 K HA -0.233 4.081 4.320 -0.010 0.000 0.217 111 K C 0.501 176.960 176.600 -0.235 0.000 1.054 111 K CA 2.013 58.181 56.287 -0.200 0.000 0.937 111 K CB 0.234 32.657 32.500 -0.128 0.000 0.719 111 K HN 0.019 nan 8.250 nan 0.000 0.454 112 D N -0.193 120.056 120.400 -0.253 0.000 2.137 112 D HA -0.096 4.538 4.640 -0.010 0.000 0.202 112 D C 2.075 178.162 176.300 -0.355 0.000 0.970 112 D CA 0.884 54.741 54.000 -0.238 0.000 0.837 112 D CB -0.325 40.363 40.800 -0.187 0.000 0.981 112 D HN 0.227 nan 8.370 nan 0.000 0.475 113 Q N 0.321 119.778 119.800 -0.572 0.000 2.197 113 Q HA -0.088 4.246 4.340 -0.010 0.000 0.207 113 Q C 2.171 177.518 176.000 -1.087 0.000 0.984 113 Q CA 0.812 56.005 55.803 -1.017 0.000 0.869 113 Q CB -0.252 27.438 28.738 -1.748 0.000 0.906 113 Q HN 0.414 nan 8.270 nan 0.000 0.426 114 I N -0.374 119.744 120.570 -0.754 0.000 2.296 114 I HA -0.198 3.966 4.170 -0.010 0.000 0.242 114 I C 2.241 178.349 176.117 -0.015 0.000 1.087 114 I CA 0.772 61.871 61.300 -0.334 0.000 1.393 114 I CB -0.238 37.643 38.000 -0.197 0.000 1.093 114 I HN 0.115 nan 8.210 nan 0.000 0.421 115 K N 1.160 121.507 120.400 -0.087 0.000 2.074 115 K HA -0.282 4.032 4.320 -0.010 0.000 0.209 115 K C 2.304 178.906 176.600 0.002 0.000 1.048 115 K CA 1.791 58.060 56.287 -0.030 0.000 0.926 115 K CB -0.050 32.407 32.500 -0.071 0.000 0.713 115 K HN 0.027 nan 8.250 nan 0.000 0.444 116 R N -0.511 119.967 120.500 -0.036 0.000 2.075 116 R HA -0.179 4.155 4.340 -0.010 0.000 0.232 116 R C 2.216 178.580 176.300 0.106 0.000 1.126 116 R CA 1.619 57.719 56.100 -0.000 0.000 0.963 116 R CB -0.684 29.590 30.300 -0.043 0.000 0.858 116 R HN 0.346 nan 8.270 nan 0.000 0.435 117 Y N 0.808 121.156 120.300 0.080 0.000 2.128 117 Y HA -0.201 4.343 4.550 -0.010 0.000 0.284 117 Y C 1.672 177.783 175.900 0.350 0.000 1.154 117 Y CA 2.035 60.332 58.100 0.327 0.000 1.149 117 Y CB -0.223 38.547 38.460 0.517 0.000 0.976 117 Y HN 0.051 nan 8.280 nan 0.000 0.505 118 L N -0.058 121.355 121.223 0.316 0.000 2.046 118 L HA -0.226 4.108 4.340 -0.010 0.000 0.208 118 L C 2.501 179.383 176.870 0.020 0.000 1.077 118 L CA 1.854 56.793 54.840 0.164 0.000 0.747 118 L CB -0.688 41.474 42.059 0.173 0.000 0.896 118 L HN 0.287 nan 8.230 nan 0.000 0.432 119 E N 0.319 120.523 120.200 0.006 0.000 2.085 119 E HA -0.242 4.102 4.350 -0.010 0.000 0.194 119 E C 2.023 178.554 176.600 -0.115 0.000 0.994 119 E CA 1.376 57.749 56.400 -0.044 0.000 0.801 119 E CB 0.115 29.794 29.700 -0.035 0.000 0.743 119 E HN 0.515 nan 8.360 nan 0.000 0.453 120 E N -1.004 119.090 120.200 -0.176 0.000 2.285 120 E HA -0.091 4.253 4.350 -0.010 0.000 0.194 120 E C -0.050 176.119 176.600 -0.717 0.000 0.997 120 E CA 0.629 56.779 56.400 -0.416 0.000 0.845 120 E CB 0.159 29.591 29.700 -0.447 0.000 0.782 120 E HN 0.374 nan 8.360 nan 0.000 0.491 121 H N -0.700 118.226 119.070 -0.240 0.000 2.429 121 H HA 0.109 4.659 4.556 -0.010 0.000 0.231 121 H C -2.007 173.231 175.328 -0.151 0.000 1.416 121 H CA -1.586 54.325 56.048 -0.228 0.000 1.443 121 H CB 0.664 30.198 29.762 -0.380 0.000 1.591 121 H HN 0.017 nan 8.280 nan 0.000 0.507 122 P HA -0.218 nan 4.420 nan 0.000 0.219 122 P C 0.633 177.928 177.300 -0.008 0.000 1.146 122 P CA 1.219 64.308 63.100 -0.018 0.000 0.808 122 P CB 0.583 32.262 31.700 -0.035 0.000 0.779 123 E N 0.686 120.886 120.200 -0.001 0.000 2.085 123 E HA -0.178 4.166 4.350 -0.010 0.000 0.194 123 E C 1.987 178.583 176.600 -0.006 0.000 0.994 123 E CA 0.930 57.329 56.400 -0.002 0.000 0.801 123 E CB -0.672 29.033 29.700 0.008 0.000 0.743 123 E HN 0.125 nan 8.360 nan 0.000 0.453 124 K N 0.966 121.371 120.400 0.009 0.000 2.211 124 K HA -0.160 4.154 4.320 -0.010 0.000 0.203 124 K C 2.106 178.686 176.600 -0.035 0.000 1.050 124 K CA 1.037 57.322 56.287 -0.003 0.000 0.945 124 K CB -0.240 32.304 32.500 0.074 0.000 0.732 124 K HN 0.328 nan 8.250 nan 0.000 0.451 125 Q N 1.000 120.789 119.800 -0.017 0.000 2.152 125 Q HA -0.147 4.187 4.340 -0.010 0.000 0.206 125 Q C -0.088 175.846 176.000 -0.109 0.000 0.985 125 Q CA 1.553 57.325 55.803 -0.052 0.000 0.863 125 Q CB 0.270 28.980 28.738 -0.047 0.000 0.904 125 Q HN 0.158 nan 8.270 nan 0.000 0.422 126 K N 0.027 120.376 120.400 -0.084 0.000 2.281 126 K HA 0.517 4.830 4.320 -0.010 0.000 0.242 126 K C -1.067 175.508 176.600 -0.043 0.000 0.971 126 K CA -0.645 55.589 56.287 -0.087 0.000 0.834 126 K CB 1.966 34.420 32.500 -0.077 0.000 1.181 126 K HN 0.025 nan 8.250 nan 0.000 0.435 127 I N 2.405 122.966 120.570 -0.015 0.000 2.382 127 I HA 0.235 4.398 4.170 -0.010 0.000 0.286 127 I C -0.969 175.176 176.117 0.046 0.000 1.002 127 I CA -0.716 60.589 61.300 0.008 0.000 1.135 127 I CB 1.496 39.496 38.000 0.000 0.000 1.288 127 I HN 0.516 nan 8.210 nan 0.000 0.448 128 N N 6.166 124.899 118.700 0.056 0.000 2.314 128 N HA 0.488 5.222 4.740 -0.010 0.000 0.304 128 N C -1.373 174.249 175.510 0.188 0.000 1.073 128 N CA -0.436 52.675 53.050 0.103 0.000 0.822 128 N CB 2.077 40.604 38.487 0.067 0.000 1.280 128 N HN 0.449 nan 8.380 nan 0.000 0.489 129 F N 2.526 122.487 119.950 0.018 0.000 2.445 129 F HA 0.274 4.794 4.527 -0.010 0.000 0.348 129 F C 0.343 176.149 175.800 0.010 0.000 1.125 129 F CA -0.961 57.047 58.000 0.015 0.000 0.983 129 F CB 0.662 39.675 39.000 0.021 0.000 1.198 129 F HN 0.545 nan 8.300 nan 0.000 0.436 130 N N 4.617 123.497 118.700 0.299 0.000 2.700 130 N HA -0.231 4.503 4.740 -0.010 0.000 0.265 130 N C 0.593 176.079 175.510 -0.040 0.000 0.975 130 N CA 1.639 54.710 53.050 0.034 0.000 0.800 130 N CB -0.847 37.554 38.487 -0.144 0.000 0.908 130 N HN 1.169 nan 8.380 nan 0.000 0.551 131 G N -0.640 108.169 108.800 0.015 0.000 2.317 131 G HA2 -0.333 3.620 3.960 -0.010 0.000 0.227 131 G HA3 -0.333 3.620 3.960 -0.010 0.000 0.227 131 G C -0.123 174.778 174.900 0.002 0.000 1.042 131 G CA 0.401 45.498 45.100 -0.004 0.000 0.623 131 G HN 0.874 nan 8.290 nan 0.000 0.509 132 E N 1.295 121.495 120.200 0.000 0.000 2.227 132 E HA 0.545 4.889 4.350 -0.010 0.000 0.282 132 E C 0.216 176.860 176.600 0.074 0.000 1.015 132 E CA -0.561 55.852 56.400 0.022 0.000 0.823 132 E CB 0.600 30.297 29.700 -0.005 0.000 1.081 132 E HN 0.393 nan 8.360 nan 0.000 0.396 133 Q N 5.496 125.330 119.800 0.056 0.000 2.296 133 Q HA 0.062 4.396 4.340 -0.010 0.000 0.263 133 Q C 0.351 176.411 176.000 0.099 0.000 1.026 133 Q CA -0.338 55.501 55.803 0.061 0.000 0.912 133 Q CB 0.779 29.529 28.738 0.021 0.000 1.198 133 Q HN 0.774 nan 8.270 nan 0.000 0.407 134 M N 3.724 123.409 119.600 0.140 0.000 2.394 134 M HA 0.178 4.652 4.480 -0.010 0.000 0.266 134 M C -0.197 176.239 176.300 0.227 0.000 1.098 134 M CA 0.742 56.175 55.300 0.220 0.000 1.149 134 M CB 0.032 32.804 32.600 0.288 0.000 1.369 134 M HN 0.567 nan 8.290 nan 0.000 0.450 135 F N 0.001 119.865 119.950 -0.144 0.000 2.678 135 F HA 0.398 4.919 4.527 -0.010 0.000 0.308 135 F C -1.999 173.691 175.800 -0.185 0.000 1.118 135 F CA -1.671 56.159 58.000 -0.284 0.000 0.959 135 F CB 1.430 39.948 39.000 -0.803 0.000 1.305 135 F HN -0.093 nan 8.300 nan 0.000 0.443 136 D N 3.624 123.447 120.400 -0.963 0.000 2.602 136 D HA 0.247 4.881 4.640 -0.010 0.000 0.245 136 D C 0.153 175.815 176.300 -1.064 0.000 1.325 136 D CA -0.306 53.267 54.000 -0.713 0.000 0.952 136 D CB 1.950 42.524 40.800 -0.376 0.000 1.317 136 D HN 0.407 nan 8.370 nan 0.000 0.577 137 V N 4.896 124.348 119.914 -0.770 0.000 2.469 137 V HA -0.214 3.900 4.120 -0.010 0.000 0.251 137 V C 1.813 177.720 176.094 -0.311 0.000 1.064 137 V CA 1.950 63.990 62.300 -0.434 0.000 1.066 137 V CB -0.223 31.577 31.823 -0.039 0.000 0.667 137 V HN 0.546 nan 8.190 nan 0.000 0.461 138 K N -0.672 119.569 120.400 -0.265 0.000 2.155 138 K HA -0.137 4.177 4.320 -0.010 0.000 0.203 138 K C 2.150 178.631 176.600 -0.197 0.000 1.052 138 K CA 1.426 57.595 56.287 -0.196 0.000 0.948 138 K CB -0.136 32.280 32.500 -0.140 0.000 0.728 138 K HN 0.558 nan 8.250 nan 0.000 0.448 139 E N 0.572 120.624 120.200 -0.246 0.000 2.150 139 E HA -0.150 4.193 4.350 -0.010 0.000 0.193 139 E C 1.947 178.456 176.600 -0.152 0.000 0.985 139 E CA 0.789 57.074 56.400 -0.192 0.000 0.814 139 E CB 0.051 29.623 29.700 -0.213 0.000 0.752 139 E HN 0.305 nan 8.360 nan 0.000 0.466 140 A N 1.092 123.809 122.820 -0.171 0.000 1.873 140 A HA -0.154 4.160 4.320 -0.010 0.000 0.215 140 A C 2.096 179.699 177.584 0.031 0.000 1.186 140 A CA 0.983 53.058 52.037 0.063 0.000 0.616 140 A CB -0.522 18.686 19.000 0.347 0.000 0.823 140 A HN 0.184 nan 8.150 nan 0.000 0.442 141 I N -0.252 120.252 120.570 -0.110 0.000 2.361 141 I HA -0.215 3.949 4.170 -0.010 0.000 0.251 141 I C 2.121 178.181 176.117 -0.096 0.000 1.133 141 I CA 1.839 63.055 61.300 -0.139 0.000 1.413 141 I CB -0.346 37.492 38.000 -0.270 0.000 1.073 141 I HN 0.386 nan 8.210 nan 0.000 0.424 142 D N 0.391 120.723 120.400 -0.114 0.000 2.269 142 D HA -0.136 4.498 4.640 -0.010 0.000 0.208 142 D C 1.777 177.974 176.300 -0.171 0.000 0.963 142 D CA 1.459 55.393 54.000 -0.110 0.000 0.864 142 D CB 0.194 40.934 40.800 -0.100 0.000 0.936 142 D HN 0.331 nan 8.370 nan 0.000 0.505 143 T N -2.672 111.750 114.554 -0.219 0.000 3.044 143 T HA 0.055 4.399 4.350 -0.010 0.000 0.260 143 T C 1.533 176.047 174.700 -0.310 0.000 1.019 143 T CA -0.137 61.701 62.100 -0.437 0.000 0.921 143 T CB -0.123 68.541 68.868 -0.340 0.000 1.053 143 T HN 0.222 nan 8.240 nan 0.000 0.533 144 K N 1.671 121.920 120.400 -0.251 0.000 2.286 144 K HA -0.143 4.171 4.320 -0.010 0.000 0.203 144 K C 1.121 177.621 176.600 -0.165 0.000 1.045 144 K CA 1.589 57.527 56.287 -0.582 0.000 0.935 144 K CB -0.477 31.707 32.500 -0.526 0.000 0.737 144 K HN 0.197 nan 8.250 nan 0.000 0.460 145 N N 0.423 119.204 118.700 0.135 0.000 2.353 145 N HA 0.006 4.740 4.740 -0.010 0.000 0.185 145 N C -0.523 175.238 175.510 0.418 0.000 1.098 145 N CA 0.196 53.462 53.050 0.360 0.000 0.872 145 N CB 0.013 38.660 38.487 0.267 0.000 0.970 145 N HN 0.406 nan 8.380 nan 0.000 0.467 146 H N 0.645 119.797 119.070 0.137 0.000 2.819 146 H HA 0.099 4.649 4.556 -0.010 0.000 0.303 146 H C 0.710 176.085 175.328 0.078 0.000 1.058 146 H CA -0.194 55.920 56.048 0.109 0.000 1.471 146 H CB 1.333 31.156 29.762 0.102 0.000 1.480 146 H HN 0.163 nan 8.280 nan 0.000 0.517 147 Q N 2.428 122.278 119.800 0.083 0.000 2.016 147 Q HA -0.106 4.228 4.340 -0.010 0.000 0.200 147 Q C 1.850 177.898 176.000 0.080 0.000 0.978 147 Q CA 1.222 57.008 55.803 -0.028 0.000 0.833 147 Q CB 0.229 28.882 28.738 -0.141 0.000 0.895 147 Q HN 0.677 nan 8.270 nan 0.000 0.427 148 L N 0.257 121.547 121.223 0.112 0.000 2.307 148 L HA -0.023 4.311 4.340 -0.010 0.000 0.211 148 L C 0.344 177.337 176.870 0.206 0.000 1.099 148 L CA 0.530 55.463 54.840 0.154 0.000 0.816 148 L CB -0.038 42.090 42.059 0.117 0.000 0.952 148 L HN 0.300 nan 8.230 nan 0.000 0.455 149 D N -1.753 118.784 120.400 0.228 0.000 2.720 149 D HA 0.044 4.677 4.640 -0.010 0.000 0.285 149 D C 0.468 176.925 176.300 0.260 0.000 1.359 149 D CA -0.301 53.843 54.000 0.239 0.000 0.818 149 D CB -0.144 40.782 40.800 0.210 0.000 1.108 149 D HN 0.029 nan 8.370 nan 0.000 0.474 150 S N -0.501 115.369 115.700 0.283 0.000 2.563 150 S HA 0.061 4.525 4.470 -0.010 0.000 0.284 150 S C 1.189 175.922 174.600 0.222 0.000 1.331 150 S CA -0.442 57.898 58.200 0.233 0.000 1.047 150 S CB 1.835 65.240 63.200 0.342 0.000 0.859 150 S HN -0.034 nan 8.310 nan 0.000 0.514 151 K N 0.793 121.296 120.400 0.173 0.000 2.217 151 K HA 0.134 4.448 4.320 -0.010 0.000 0.202 151 K C 1.667 178.461 176.600 0.324 0.000 1.051 151 K CA 0.716 57.129 56.287 0.211 0.000 0.952 151 K CB -0.569 32.011 32.500 0.133 0.000 0.736 151 K HN 0.638 nan 8.250 nan 0.000 0.453 152 L N -0.332 121.080 121.223 0.315 0.000 2.027 152 L HA -0.009 4.325 4.340 -0.010 0.000 0.206 152 L C 1.863 178.588 176.870 -0.242 0.000 1.074 152 L CA 1.628 56.520 54.840 0.088 0.000 0.745 152 L CB -0.529 41.582 42.059 0.087 0.000 0.898 152 L HN 0.246 nan 8.230 nan 0.000 0.433 153 F N 0.028 119.877 119.950 -0.168 0.000 2.186 153 F HA -0.200 4.320 4.527 -0.011 0.000 0.299 153 F C 2.511 178.329 175.800 0.031 0.000 1.090 153 F CA 1.273 59.228 58.000 -0.073 0.000 1.307 153 F CB 0.119 39.142 39.000 0.039 0.000 1.019 153 F HN 0.303 nan 8.300 nan 0.000 0.489 154 E N -0.316 119.948 120.200 0.107 0.000 2.085 154 E HA -0.343 4.001 4.350 -0.010 0.000 0.194 154 E C 2.106 178.730 176.600 0.039 0.000 0.994 154 E CA 1.681 58.105 56.400 0.039 0.000 0.801 154 E CB -0.559 29.217 29.700 0.126 0.000 0.743 154 E HN 0.594 nan 8.360 nan 0.000 0.453 155 Y N 0.385 120.665 120.300 -0.033 0.000 2.181 155 Y HA -0.205 4.339 4.550 -0.010 0.000 0.288 155 Y C 1.699 177.575 175.900 -0.040 0.000 1.146 155 Y CA 1.735 59.800 58.100 -0.059 0.000 1.164 155 Y CB -0.572 37.766 38.460 -0.203 0.000 0.982 155 Y HN 0.103 nan 8.280 nan 0.000 0.515 156 F N 0.987 120.764 119.950 -0.288 0.000 2.075 156 F HA -0.245 4.276 4.527 -0.010 0.000 0.297 156 F C 2.525 178.126 175.800 -0.332 0.000 1.113 156 F CA 1.356 59.148 58.000 -0.346 0.000 1.218 156 F CB -0.247 38.789 39.000 0.060 0.000 0.984 156 F HN 0.084 nan 8.300 nan 0.000 0.472 157 K N 0.068 120.354 120.400 -0.191 0.000 2.116 157 K HA -0.101 4.213 4.320 -0.010 0.000 0.203 157 K C 1.457 177.960 176.600 -0.161 0.000 1.052 157 K CA 1.296 57.443 56.287 -0.233 0.000 0.952 157 K CB -0.216 32.026 32.500 -0.430 0.000 0.729 157 K HN 0.143 nan 8.250 nan 0.000 0.446 158 E N 0.807 120.916 120.200 -0.153 0.000 2.140 158 E HA -0.006 4.338 4.350 -0.010 0.000 0.191 158 E C 1.672 178.196 176.600 -0.126 0.000 0.973 158 E CA 0.839 57.182 56.400 -0.093 0.000 0.829 158 E CB 0.277 29.960 29.700 -0.028 0.000 0.781 158 E HN 0.310 nan 8.360 nan 0.000 0.466 159 K N -0.068 120.195 120.400 -0.229 0.000 2.344 159 K HA 0.300 4.614 4.320 -0.010 0.000 0.200 159 K C 1.947 178.249 176.600 -0.497 0.000 1.132 159 K CA 0.782 56.912 56.287 -0.261 0.000 0.935 159 K CB 0.031 32.490 32.500 -0.068 0.000 1.089 159 K HN -0.000 nan 8.250 nan 0.000 0.496 160 A N 0.888 123.179 122.820 -0.882 0.000 1.855 160 A HA 0.072 4.386 4.320 -0.010 0.000 0.213 160 A C 0.531 177.459 177.584 -1.093 0.000 1.195 160 A CA 0.985 52.314 52.037 -1.181 0.000 0.610 160 A CB -0.202 17.749 19.000 -1.748 0.000 0.837 160 A HN 0.187 nan 8.150 nan 0.000 0.444 161 F N -1.151 118.632 119.950 -0.277 0.000 2.597 161 F HA 0.362 4.883 4.527 -0.010 0.000 0.336 161 F C -2.206 173.488 175.800 -0.176 0.000 1.432 161 F CA -2.365 55.502 58.000 -0.221 0.000 1.120 161 F CB 0.581 39.449 39.000 -0.221 0.000 1.253 161 F HN 0.085 nan 8.300 nan 0.000 0.546 162 P HA -0.138 nan 4.420 nan 0.000 0.216 162 P C 1.354 178.770 177.300 0.193 0.000 1.153 162 P CA 1.726 64.806 63.100 -0.032 0.000 0.848 162 P CB 0.033 31.635 31.700 -0.164 0.000 0.787 163 Y N -1.368 118.927 120.300 -0.008 0.000 2.523 163 Y HA 0.068 4.611 4.550 -0.010 0.000 0.279 163 Y C 2.162 178.042 175.900 -0.033 0.000 1.139 163 Y CA -0.476 57.612 58.100 -0.020 0.000 1.296 163 Y CB -0.413 38.035 38.460 -0.018 0.000 1.045 163 Y HN -0.147 nan 8.280 nan 0.000 0.538 164 L N -0.545 120.753 121.223 0.124 0.000 2.043 164 L HA -0.279 4.054 4.340 -0.010 0.000 0.212 164 L C 2.382 179.250 176.870 -0.004 0.000 1.075 164 L CA 1.281 56.139 54.840 0.029 0.000 0.752 164 L CB -0.582 41.459 42.059 -0.030 0.000 0.891 164 L HN 0.143 nan 8.230 nan 0.000 0.432 165 S N -1.076 114.632 115.700 0.014 0.000 2.399 165 S HA -0.146 4.318 4.470 -0.010 0.000 0.231 165 S C 1.891 176.497 174.600 0.009 0.000 1.022 165 S CA 1.627 59.838 58.200 0.018 0.000 0.983 165 S CB -0.190 63.028 63.200 0.029 0.000 0.803 165 S HN 0.457 nan 8.310 nan 0.000 0.480 166 T N 1.737 116.277 114.554 -0.024 0.000 3.055 166 T HA 0.058 4.402 4.350 -0.010 0.000 0.265 166 T C 1.162 175.679 174.700 -0.305 0.000 1.111 166 T CA 0.772 62.812 62.100 -0.100 0.000 1.118 166 T CB -0.037 68.771 68.868 -0.100 0.000 0.909 166 T HN 0.396 nan 8.240 nan 0.000 0.501 167 K N 0.470 120.706 120.400 -0.273 0.000 2.397 167 K HA 0.135 4.449 4.320 -0.010 0.000 0.202 167 K C -0.351 176.021 176.600 -0.381 0.000 1.022 167 K CA -0.279 55.778 56.287 -0.384 0.000 1.141 167 K CB 0.327 32.746 32.500 -0.136 0.000 0.857 167 K HN 0.279 nan 8.250 nan 0.000 0.514 168 H N -0.437 118.638 119.070 0.008 0.000 2.820 168 H HA -0.183 4.368 4.556 -0.009 0.000 0.295 168 H C -0.517 174.800 175.328 -0.019 0.000 1.187 168 H CA 0.689 56.739 56.048 0.002 0.000 1.144 168 H CB -2.454 27.314 29.762 0.010 0.000 1.354 168 H HN 0.217 nan 8.280 nan 0.000 0.395 169 L N -0.191 121.040 121.223 0.014 0.000 2.334 169 L HA 0.711 5.044 4.340 -0.010 0.000 0.276 169 L C 1.231 178.026 176.870 -0.124 0.000 1.014 169 L CA -0.290 54.519 54.840 -0.051 0.000 0.815 169 L CB 2.276 44.301 42.059 -0.056 0.000 1.268 169 L HN 0.268 nan 8.230 nan 0.000 0.428 170 G N 1.300 109.966 108.800 -0.223 0.000 2.887 170 G HA2 0.785 4.739 3.960 -0.010 0.000 0.277 170 G HA3 0.785 4.739 3.960 -0.010 0.000 0.277 170 G C -1.038 173.568 174.900 -0.491 0.000 1.346 170 G CA -0.520 44.379 45.100 -0.335 0.000 1.058 170 G HN 0.366 nan 8.290 nan 0.000 0.535 171 V N -1.437 118.097 119.914 -0.634 0.000 3.007 171 V HA 0.596 4.710 4.120 -0.010 0.000 0.311 171 V C -1.299 174.287 176.094 -0.847 0.000 1.120 171 V CA -0.995 60.879 62.300 -0.710 0.000 0.980 171 V CB 1.790 33.133 31.823 -0.801 0.000 1.033 171 V HN 0.530 nan 8.190 nan 0.000 0.429 172 F N 1.788 121.389 119.950 -0.581 0.000 2.399 172 F HA 0.489 5.010 4.527 -0.011 0.000 0.334 172 F C -1.427 173.931 175.800 -0.737 0.000 1.097 172 F CA -1.937 55.612 58.000 -0.752 0.000 1.076 172 F CB 1.442 39.971 39.000 -0.786 0.000 1.162 172 F HN 0.315 nan 8.300 nan 0.000 0.495 173 P HA -0.217 nan 4.420 nan 0.000 0.216 173 P C 1.087 178.188 177.300 -0.333 0.000 1.153 173 P CA 1.819 64.590 63.100 -0.548 0.000 0.858 173 P CB 0.079 31.394 31.700 -0.642 0.000 0.789 174 D N -1.800 118.438 120.400 -0.269 0.000 2.097 174 D HA -0.218 4.416 4.640 -0.010 0.000 0.195 174 D C 1.694 178.007 176.300 0.022 0.000 0.989 174 D CA 1.689 55.648 54.000 -0.067 0.000 0.827 174 D CB -1.503 39.322 40.800 0.041 0.000 0.966 174 D HN 0.211 nan 8.370 nan 0.000 0.456 175 H N 0.547 119.539 119.070 -0.130 0.000 2.319 175 H HA -0.033 4.517 4.556 -0.010 0.000 0.299 175 H C 2.471 177.738 175.328 -0.101 0.000 1.092 175 H CA 1.135 57.119 56.048 -0.108 0.000 1.302 175 H CB -0.742 28.963 29.762 -0.095 0.000 1.373 175 H HN 0.053 nan 8.280 nan 0.000 0.497 176 V N 0.834 120.713 119.914 -0.058 0.000 2.255 176 V HA -0.253 3.861 4.120 -0.010 0.000 0.247 176 V C 2.601 178.691 176.094 -0.008 0.000 1.051 176 V CA 2.024 64.253 62.300 -0.119 0.000 1.018 176 V CB -0.628 30.965 31.823 -0.382 0.000 0.641 176 V HN 0.307 nan 8.190 nan 0.000 0.445 177 I N -0.026 120.510 120.570 -0.056 0.000 2.226 177 I HA -0.217 3.947 4.170 -0.010 0.000 0.245 177 I C 2.257 178.401 176.117 0.046 0.000 1.100 177 I CA 1.555 62.835 61.300 -0.033 0.000 1.374 177 I CB -0.563 37.358 38.000 -0.132 0.000 1.057 177 I HN 0.312 nan 8.210 nan 0.000 0.413 178 D N 0.492 120.920 120.400 0.047 0.000 2.149 178 D HA -0.229 4.405 4.640 -0.010 0.000 0.198 178 D C 2.057 178.489 176.300 0.221 0.000 0.990 178 D CA 1.303 55.379 54.000 0.126 0.000 0.839 178 D CB -0.211 40.603 40.800 0.023 0.000 0.948 178 D HN 0.355 nan 8.370 nan 0.000 0.460 179 M N -0.643 119.063 119.600 0.178 0.000 2.081 179 M HA -0.147 4.327 4.480 -0.010 0.000 0.261 179 M C 2.132 178.541 176.300 0.182 0.000 1.075 179 M CA 1.197 56.603 55.300 0.176 0.000 1.133 179 M CB -0.235 32.468 32.600 0.173 0.000 1.330 179 M HN -0.042 nan 8.290 nan 0.000 0.414 180 F N 1.136 121.136 119.950 0.084 0.000 2.126 180 F HA -0.233 4.288 4.527 -0.010 0.000 0.299 180 F C 1.741 177.587 175.800 0.078 0.000 1.096 180 F CA 1.924 59.987 58.000 0.106 0.000 1.255 180 F CB -0.100 39.004 39.000 0.172 0.000 0.997 180 F HN 0.142 nan 8.300 nan 0.000 0.479 181 I N -0.280 120.424 120.570 0.224 0.000 2.405 181 I HA -0.202 3.962 4.170 -0.010 0.000 0.236 181 I C 1.582 177.766 176.117 0.111 0.000 1.071 181 I CA 1.191 62.583 61.300 0.153 0.000 1.398 181 I CB -0.541 37.427 38.000 -0.053 0.000 1.162 181 I HN 0.013 nan 8.210 nan 0.000 0.432 182 N N 0.698 119.465 118.700 0.112 0.000 2.457 182 N HA 0.043 4.777 4.740 -0.010 0.000 0.180 182 N C 1.128 176.596 175.510 -0.070 0.000 1.050 182 N CA 1.020 54.109 53.050 0.066 0.000 0.906 182 N CB 0.152 38.726 38.487 0.145 0.000 0.968 182 N HN 0.487 nan 8.380 nan 0.000 0.445 183 G N -0.649 108.145 108.800 -0.010 0.000 2.137 183 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.237 183 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.237 183 G C -0.526 174.339 174.900 -0.057 0.000 1.002 183 G CA -0.399 44.671 45.100 -0.050 0.000 0.702 183 G HN 0.364 nan 8.290 nan 0.000 0.515 184 Y N 1.032 121.327 120.300 -0.009 0.000 2.632 184 Y HA 0.254 4.798 4.550 -0.010 0.000 0.329 184 Y C 1.728 177.605 175.900 -0.038 0.000 1.174 184 Y CA -0.084 57.998 58.100 -0.030 0.000 1.469 184 Y CB 0.474 38.906 38.460 -0.047 0.000 1.242 184 Y HN 0.185 nan 8.280 nan 0.000 0.540 185 R N 4.341 124.901 120.500 0.100 0.000 2.446 185 R HA 0.073 4.407 4.340 -0.010 0.000 0.314 185 R C -0.533 175.783 176.300 0.026 0.000 1.003 185 R CA -0.201 55.924 56.100 0.041 0.000 1.018 185 R CB 0.156 30.466 30.300 0.016 0.000 0.945 185 R HN 0.598 nan 8.270 nan 0.000 0.419 186 L N 2.522 123.762 121.223 0.029 0.000 2.313 186 L HA 0.134 4.468 4.340 -0.010 0.000 0.282 186 L C -0.205 176.667 176.870 0.003 0.000 1.092 186 L CA 0.194 55.035 54.840 0.001 0.000 0.831 186 L CB 1.147 43.258 42.059 0.087 0.000 1.159 186 L HN 0.527 nan 8.230 nan 0.000 0.442 187 S N 4.000 119.680 115.700 -0.033 0.000 2.454 187 S HA 0.421 4.885 4.470 -0.010 0.000 0.306 187 S C 0.855 175.475 174.600 0.035 0.000 1.100 187 S CA -0.774 57.428 58.200 0.003 0.000 1.087 187 S CB 1.375 64.572 63.200 -0.005 0.000 1.019 187 S HN 0.713 nan 8.310 nan 0.000 0.480 188 L N 3.411 124.661 121.223 0.045 0.000 2.465 188 L HA 0.029 4.363 4.340 -0.010 0.000 0.224 188 L C 2.201 179.123 176.870 0.087 0.000 1.145 188 L CA 0.978 55.848 54.840 0.050 0.000 0.834 188 L CB -0.694 41.383 42.059 0.030 0.000 0.944 188 L HN 0.779 nan 8.230 nan 0.000 0.451 189 T N -5.131 109.486 114.554 0.106 0.000 3.060 189 T HA -0.047 4.297 4.350 -0.010 0.000 0.249 189 T C 0.864 175.701 174.700 0.228 0.000 1.079 189 T CA -0.276 61.926 62.100 0.170 0.000 1.013 189 T CB -0.460 68.472 68.868 0.108 0.000 0.975 189 T HN 0.263 nan 8.240 nan 0.000 0.518 190 N N 1.024 119.822 118.700 0.162 0.000 2.549 190 N HA 0.016 4.750 4.740 -0.010 0.000 0.267 190 N C 0.284 175.937 175.510 0.238 0.000 1.182 190 N CA -0.254 52.891 53.050 0.158 0.000 1.019 190 N CB 0.144 38.651 38.487 0.033 0.000 1.380 190 N HN 0.278 nan 8.380 nan 0.000 0.505 191 H N 1.290 120.402 119.070 0.070 0.000 2.559 191 H HA 0.116 4.665 4.556 -0.011 0.000 0.273 191 H C 1.126 176.391 175.328 -0.105 0.000 1.000 191 H CA 0.859 56.917 56.048 0.016 0.000 1.195 191 H CB 0.382 30.152 29.762 0.013 0.000 1.368 191 H HN 0.533 nan 8.280 nan 0.000 0.592 192 G N -0.702 108.127 108.800 0.048 0.000 2.932 192 G HA2 0.412 4.366 3.960 -0.010 0.000 0.283 192 G HA3 0.412 4.366 3.960 -0.010 0.000 0.283 192 G C -2.499 172.405 174.900 0.006 0.000 1.336 192 G CA -1.741 43.331 45.100 -0.046 0.000 1.056 192 G HN -0.102 nan 8.290 nan 0.000 0.522 193 P HA 0.132 nan 4.420 nan 0.000 0.270 193 P C 0.137 177.409 177.300 -0.047 0.000 1.221 193 P CA 0.121 63.208 63.100 -0.022 0.000 0.788 193 P CB 0.252 31.884 31.700 -0.112 0.000 0.904 194 T N 3.258 117.730 114.554 -0.137 0.000 2.784 194 T HA 0.158 4.502 4.350 -0.010 0.000 0.291 194 T C -2.099 172.419 174.700 -0.303 0.000 0.942 194 T CA -0.543 61.351 62.100 -0.343 0.000 1.161 194 T CB -0.656 67.875 68.868 -0.561 0.000 0.885 194 T HN 0.265 nan 8.240 nan 0.000 0.534 195 P HA 0.129 nan 4.420 nan 0.000 0.269 195 P C -0.393 176.856 177.300 -0.085 0.000 1.263 195 P CA -0.337 62.696 63.100 -0.112 0.000 0.813 195 P CB 0.167 31.835 31.700 -0.054 0.000 0.868 196 V N 5.382 125.254 119.914 -0.071 0.000 2.415 196 V HA -0.008 4.106 4.120 -0.010 0.000 0.252 196 V C 0.729 176.902 176.094 0.131 0.000 1.043 196 V CA 0.788 63.115 62.300 0.046 0.000 1.149 196 V CB -1.643 30.197 31.823 0.030 0.000 1.143 196 V HN 0.518 nan 8.190 nan 0.000 0.478 197 K N 2.934 123.480 120.400 0.243 0.000 2.499 197 K HA 0.602 4.916 4.320 -0.010 0.000 0.277 197 K C -0.746 175.925 176.600 0.118 0.000 1.025 197 K CA -1.049 55.322 56.287 0.141 0.000 0.900 197 K CB 2.406 34.961 32.500 0.091 0.000 1.494 197 K HN 0.485 nan 8.250 nan 0.000 0.442 198 E N 0.017 120.243 120.200 0.042 0.000 2.318 198 E HA 0.600 4.943 4.350 -0.010 0.000 0.265 198 E C -0.151 176.441 176.600 -0.015 0.000 1.069 198 E CA -0.722 55.671 56.400 -0.012 0.000 0.893 198 E CB 1.484 31.178 29.700 -0.010 0.000 1.076 198 E HN 0.691 nan 8.360 nan 0.000 0.414 199 G N 0.266 109.036 108.800 -0.050 0.000 2.328 199 G HA2 0.189 4.142 3.960 -0.010 0.000 0.295 199 G HA3 0.189 4.142 3.960 -0.010 0.000 0.295 199 G C -0.912 173.952 174.900 -0.060 0.000 1.413 199 G CA -0.708 44.370 45.100 -0.037 0.000 0.817 199 G HN 0.508 nan 8.290 nan 0.000 0.546 200 S N -0.334 115.341 115.700 -0.043 0.000 2.560 200 S HA 0.367 4.830 4.470 -0.010 0.000 0.284 200 S C 0.439 175.000 174.600 -0.065 0.000 1.327 200 S CA -0.027 58.144 58.200 -0.049 0.000 1.055 200 S CB 1.333 64.512 63.200 -0.035 0.000 0.868 200 S HN 0.873 nan 8.310 nan 0.000 0.506 201 K N 1.167 121.524 120.400 -0.072 0.000 2.295 201 K HA 0.016 4.330 4.320 -0.010 0.000 0.270 201 K C -0.370 176.191 176.600 -0.063 0.000 1.011 201 K CA -0.431 55.808 56.287 -0.081 0.000 0.953 201 K CB 0.392 32.845 32.500 -0.079 0.000 0.956 201 K HN 0.723 nan 8.250 nan 0.000 0.477 202 D N 4.354 124.722 120.400 -0.054 0.000 2.343 202 D HA 0.077 4.711 4.640 -0.010 0.000 0.255 202 D C -1.754 174.508 176.300 -0.064 0.000 1.187 202 D CA -2.090 51.883 54.000 -0.045 0.000 0.875 202 D CB 1.500 42.293 40.800 -0.012 0.000 1.136 202 D HN 0.348 nan 8.370 nan 0.000 0.469 203 P HA -0.111 nan 4.420 nan 0.000 0.218 203 P C 0.920 178.168 177.300 -0.087 0.000 1.146 203 P CA 1.125 64.156 63.100 -0.114 0.000 0.813 203 P CB 0.234 31.823 31.700 -0.186 0.000 0.778 204 R N -1.458 119.004 120.500 -0.065 0.000 2.276 204 R HA 0.188 4.522 4.340 -0.010 0.000 0.203 204 R C 1.462 177.800 176.300 0.065 0.000 1.017 204 R CA 0.758 56.871 56.100 0.021 0.000 1.010 204 R CB -0.190 30.064 30.300 -0.077 0.000 0.900 204 R HN 0.275 nan 8.270 nan 0.000 0.469 205 G N -2.117 106.669 108.800 -0.024 0.000 3.100 205 G HA2 0.390 4.344 3.960 -0.010 0.000 0.174 205 G HA3 0.390 4.344 3.960 -0.010 0.000 0.174 205 G C -0.009 174.795 174.900 -0.161 0.000 1.136 205 G CA -0.078 44.961 45.100 -0.102 0.000 0.881 205 G HN 0.058 nan 8.290 nan 0.000 0.616 206 G N -0.337 108.371 108.800 -0.154 0.000 2.179 206 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.257 206 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.257 206 G C 1.249 176.040 174.900 -0.180 0.000 1.010 206 G CA 0.753 45.778 45.100 -0.125 0.000 0.736 206 G HN 0.703 nan 8.290 nan 0.000 0.513 207 I N -1.165 119.175 120.570 -0.383 0.000 2.151 207 I HA -0.152 4.012 4.170 -0.010 0.000 0.243 207 I C 1.773 177.614 176.117 -0.460 0.000 1.080 207 I CA 1.548 62.522 61.300 -0.543 0.000 1.339 207 I CB -0.259 37.139 38.000 -1.002 0.000 1.039 207 I HN 0.227 nan 8.210 nan 0.000 0.409 208 F N 1.027 120.980 119.950 0.005 0.000 2.837 208 F HA 0.086 4.607 4.527 -0.011 0.000 0.298 208 F C 1.312 177.160 175.800 0.080 0.000 1.161 208 F CA -0.753 57.196 58.000 -0.085 0.000 1.353 208 F CB -0.542 38.454 39.000 -0.006 0.000 0.951 208 F HN 0.141 nan 8.300 nan 0.000 0.508 209 D N -0.205 120.292 120.400 0.163 0.000 2.349 209 D HA -0.007 4.627 4.640 -0.010 0.000 0.224 209 D C 1.748 178.085 176.300 0.061 0.000 1.029 209 D CA 0.598 54.656 54.000 0.097 0.000 0.879 209 D CB -0.069 40.731 40.800 -0.000 0.000 0.906 209 D HN 0.235 nan 8.370 nan 0.000 0.528 210 A N 0.139 123.025 122.820 0.110 0.000 2.016 210 A HA 0.095 4.408 4.320 -0.010 0.000 0.217 210 A C 2.210 179.812 177.584 0.029 0.000 1.162 210 A CA 0.875 52.918 52.037 0.010 0.000 0.662 210 A CB -0.130 18.693 19.000 -0.295 0.000 0.812 210 A HN 0.198 nan 8.150 nan 0.000 0.450 211 V N -1.925 118.002 119.914 0.022 0.000 2.599 211 V HA 0.137 4.251 4.120 -0.010 0.000 0.237 211 V C 0.295 176.082 176.094 -0.511 0.000 1.081 211 V CA 0.478 62.593 62.300 -0.308 0.000 1.107 211 V CB -0.478 30.965 31.823 -0.634 0.000 0.808 211 V HN 0.442 nan 8.190 nan 0.000 0.486 212 F N 2.595 122.496 119.950 -0.081 0.000 2.406 212 F HA 0.385 4.906 4.527 -0.010 0.000 0.358 212 F C 1.094 176.870 175.800 -0.041 0.000 1.161 212 F CA -0.560 57.403 58.000 -0.061 0.000 1.185 212 F CB -0.059 38.909 39.000 -0.054 0.000 1.421 212 F HN 0.096 nan 8.300 nan 0.000 0.576 213 T N 0.247 114.830 114.554 0.048 0.000 2.754 213 T HA 0.480 4.824 4.350 -0.010 0.000 0.286 213 T C 0.263 174.922 174.700 -0.070 0.000 0.997 213 T CA -0.979 61.109 62.100 -0.020 0.000 0.982 213 T CB 0.894 69.746 68.868 -0.027 0.000 1.027 213 T HN 0.482 nan 8.240 nan 0.000 0.529 214 R N -0.099 120.276 120.500 -0.208 0.000 2.346 214 R HA 0.542 4.875 4.340 -0.010 0.000 0.311 214 R C 1.147 177.401 176.300 -0.077 0.000 0.983 214 R CA -0.076 55.774 56.100 -0.416 0.000 0.880 214 R CB 1.310 31.188 30.300 -0.703 0.000 1.100 214 R HN 1.125 nan 8.270 nan 0.000 0.453 215 G N 1.757 110.639 108.800 0.137 0.000 2.176 215 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.232 215 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.232 215 G C -0.422 174.538 174.900 0.100 0.000 0.986 215 G CA 0.141 45.314 45.100 0.123 0.000 0.643 215 G HN 0.616 nan 8.290 nan 0.000 0.522 216 D N -0.078 120.390 120.400 0.113 0.000 2.461 216 D HA 0.574 5.207 4.640 -0.010 0.000 0.240 216 D C 1.298 177.663 176.300 0.107 0.000 1.094 216 D CA -0.588 53.463 54.000 0.086 0.000 0.868 216 D CB 1.189 42.024 40.800 0.058 0.000 1.062 216 D HN 0.018 nan 8.370 nan 0.000 0.530 217 Q N 1.956 121.807 119.800 0.085 0.000 2.242 217 Q HA -0.229 4.105 4.340 -0.010 0.000 0.211 217 Q C 1.597 177.646 176.000 0.083 0.000 0.992 217 Q CA 2.237 58.085 55.803 0.074 0.000 0.889 217 Q CB -0.129 28.638 28.738 0.048 0.000 0.913 217 Q HN 0.492 nan 8.270 nan 0.000 0.422 218 S N -1.694 114.054 115.700 0.080 0.000 2.555 218 S HA -0.038 4.426 4.470 -0.010 0.000 0.230 218 S C 1.368 176.044 174.600 0.127 0.000 0.978 218 S CA 0.797 59.049 58.200 0.086 0.000 0.934 218 S CB 0.055 63.293 63.200 0.063 0.000 0.766 218 S HN 0.194 nan 8.310 nan 0.000 0.533 219 K N 0.534 121.027 120.400 0.154 0.000 2.354 219 K HA 0.441 4.755 4.320 -0.010 0.000 0.194 219 K C -0.009 176.750 176.600 0.264 0.000 1.038 219 K CA -0.073 56.371 56.287 0.262 0.000 1.052 219 K CB 0.075 32.713 32.500 0.230 0.000 0.861 219 K HN 0.383 nan 8.250 nan 0.000 0.535 220 L N 1.971 123.300 121.223 0.176 0.000 2.418 220 L HA 0.101 4.435 4.340 -0.010 0.000 0.274 220 L C 0.675 177.593 176.870 0.080 0.000 1.135 220 L CA 0.059 54.968 54.840 0.115 0.000 0.870 220 L CB 0.463 42.554 42.059 0.052 0.000 1.154 220 L HN 0.109 nan 8.230 nan 0.000 0.462 221 L N 2.434 123.675 121.223 0.031 0.000 2.640 221 L HA 0.127 4.461 4.340 -0.010 0.000 0.230 221 L C 0.942 177.828 176.870 0.027 0.000 1.123 221 L CA 0.073 54.930 54.840 0.029 0.000 0.900 221 L CB -0.101 41.926 42.059 -0.054 0.000 1.146 221 L HN 0.702 nan 8.230 nan 0.000 0.484 222 T N -2.479 112.073 114.554 -0.003 0.000 2.940 222 T HA 0.703 5.047 4.350 -0.010 0.000 0.288 222 T C -0.138 174.547 174.700 -0.025 0.000 1.045 222 T CA -0.566 61.530 62.100 -0.008 0.000 1.018 222 T CB 2.390 71.242 68.868 -0.027 0.000 1.151 222 T HN 0.087 nan 8.240 nan 0.000 0.529 223 S N 0.085 115.763 115.700 -0.036 0.000 2.547 223 S HA 0.751 5.215 4.470 -0.010 0.000 0.270 223 S C -1.200 173.259 174.600 -0.234 0.000 1.150 223 S CA -1.321 56.792 58.200 -0.144 0.000 0.850 223 S CB 1.680 64.811 63.200 -0.115 0.000 1.118 223 S HN 1.267 nan 8.310 nan 0.000 0.461 224 R N 1.022 121.239 120.500 -0.471 0.000 2.686 224 R HA 0.741 5.075 4.340 -0.010 0.000 0.286 224 R C -1.388 174.377 176.300 -0.892 0.000 0.969 224 R CA -0.889 54.834 56.100 -0.629 0.000 0.898 224 R CB 1.269 31.284 30.300 -0.476 0.000 1.183 224 R HN 0.771 nan 8.270 nan 0.000 0.456 225 H N 0.720 119.420 119.070 -0.618 0.000 2.679 225 H HA 0.210 4.759 4.556 -0.011 0.000 0.360 225 H C -1.256 173.682 175.328 -0.650 0.000 1.105 225 H CA -0.881 54.854 56.048 -0.522 0.000 1.196 225 H CB 2.510 31.983 29.762 -0.481 0.000 1.636 225 H HN 0.652 nan 8.280 nan 0.000 0.531 226 D N 1.995 122.233 120.400 -0.270 0.000 2.277 226 D HA 0.119 4.753 4.640 -0.010 0.000 0.249 226 D C 0.011 176.327 176.300 0.027 0.000 1.134 226 D CA -0.137 53.748 54.000 -0.192 0.000 0.863 226 D CB 0.459 41.203 40.800 -0.094 0.000 1.143 226 D HN 0.487 nan 8.370 nan 0.000 0.458 227 F N 2.050 121.964 119.950 -0.060 0.000 2.682 227 F HA 0.114 4.635 4.527 -0.011 0.000 0.308 227 F C 2.208 177.994 175.800 -0.022 0.000 1.093 227 F CA -0.675 57.302 58.000 -0.039 0.000 1.244 227 F CB 0.630 39.606 39.000 -0.039 0.000 1.052 227 F HN 0.332 nan 8.300 nan 0.000 0.573 228 K N 1.578 122.074 120.400 0.161 0.000 2.049 228 K HA -0.249 4.065 4.320 -0.010 0.000 0.219 228 K C 0.928 177.569 176.600 0.068 0.000 1.056 228 K CA 2.181 58.525 56.287 0.095 0.000 0.946 228 K CB -0.065 32.471 32.500 0.059 0.000 0.723 228 K HN 0.306 nan 8.250 nan 0.000 0.453 229 E N 0.146 120.380 120.200 0.057 0.000 2.451 229 E HA 0.035 4.378 4.350 -0.010 0.000 0.194 229 E C -0.514 176.097 176.600 0.018 0.000 1.027 229 E CA -0.164 56.254 56.400 0.030 0.000 0.914 229 E CB 0.649 30.362 29.700 0.023 0.000 1.054 229 E HN 0.112 nan 8.360 nan 0.000 0.461 230 K N 2.066 122.479 120.400 0.021 0.000 2.154 230 K HA 0.161 4.475 4.320 -0.010 0.000 0.264 230 K C 0.263 176.818 176.600 -0.076 0.000 1.008 230 K CA -0.443 55.827 56.287 -0.028 0.000 0.937 230 K CB 0.679 33.149 32.500 -0.050 0.000 1.002 230 K HN 0.094 nan 8.250 nan 0.000 0.469 231 N N 0.169 118.819 118.700 -0.083 0.000 2.448 231 N HA 0.064 4.798 4.740 -0.010 0.000 0.274 231 N C 0.813 176.246 175.510 -0.128 0.000 1.239 231 N CA -0.635 52.365 53.050 -0.085 0.000 0.982 231 N CB 0.101 38.554 38.487 -0.057 0.000 1.199 231 N HN 0.322 nan 8.380 nan 0.000 0.576 232 L N -0.540 120.620 121.223 -0.105 0.000 2.042 232 L HA -0.053 4.281 4.340 -0.010 0.000 0.210 232 L C 2.143 178.951 176.870 -0.104 0.000 1.076 232 L CA 1.949 56.721 54.840 -0.115 0.000 0.749 232 L CB -1.009 41.003 42.059 -0.078 0.000 0.893 232 L HN 0.831 nan 8.230 nan 0.000 0.432 233 K N -0.114 120.243 120.400 -0.072 0.000 2.026 233 K HA -0.187 4.127 4.320 -0.010 0.000 0.208 233 K C 1.912 178.470 176.600 -0.070 0.000 1.048 233 K CA 1.949 58.206 56.287 -0.050 0.000 0.929 233 K CB -0.197 32.281 32.500 -0.036 0.000 0.713 233 K HN 0.525 nan 8.250 nan 0.000 0.439 234 E N 0.163 120.308 120.200 -0.092 0.000 2.038 234 E HA -0.203 4.141 4.350 -0.010 0.000 0.195 234 E C 2.164 178.661 176.600 -0.171 0.000 1.000 234 E CA 1.677 58.017 56.400 -0.099 0.000 0.803 234 E CB -0.265 29.385 29.700 -0.083 0.000 0.750 234 E HN 0.331 nan 8.360 nan 0.000 0.448 235 I N 1.154 121.523 120.570 -0.336 0.000 2.226 235 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 235 I C 2.485 178.430 176.117 -0.287 0.000 1.100 235 I CA 0.863 61.780 61.300 -0.638 0.000 1.374 235 I CB -0.176 37.321 38.000 -0.838 0.000 1.057 235 I HN 0.008 nan 8.210 nan 0.000 0.413 236 S N 0.372 115.989 115.700 -0.139 0.000 2.356 236 S HA -0.193 4.271 4.470 -0.010 0.000 0.223 236 S C 1.623 176.284 174.600 0.103 0.000 1.032 236 S CA 1.463 59.692 58.200 0.047 0.000 1.005 236 S CB -0.313 62.948 63.200 0.101 0.000 0.867 236 S HN 0.433 nan 8.310 nan 0.000 0.449 237 D N 1.196 121.602 120.400 0.010 0.000 2.097 237 D HA -0.078 4.556 4.640 -0.010 0.000 0.195 237 D C 1.945 178.235 176.300 -0.018 0.000 0.989 237 D CA 0.674 54.664 54.000 -0.017 0.000 0.827 237 D CB -0.519 40.261 40.800 -0.034 0.000 0.966 237 D HN 0.201 nan 8.370 nan 0.000 0.456 238 L N 0.947 122.158 121.223 -0.019 0.000 2.017 238 L HA -0.111 4.223 4.340 -0.010 0.000 0.208 238 L C 2.235 179.106 176.870 0.002 0.000 1.073 238 L CA 1.352 56.174 54.840 -0.030 0.000 0.745 238 L CB -0.463 41.599 42.059 0.005 0.000 0.894 238 L HN -0.007 nan 8.230 nan 0.000 0.432 239 I N -0.745 119.867 120.570 0.071 0.000 2.286 239 I HA -0.309 3.855 4.170 -0.010 0.000 0.248 239 I C 2.544 178.736 176.117 0.126 0.000 1.115 239 I CA 1.380 62.742 61.300 0.102 0.000 1.392 239 I CB -0.308 37.761 38.000 0.115 0.000 1.065 239 I HN 0.335 nan 8.210 nan 0.000 0.418 240 K N 1.379 121.859 120.400 0.133 0.000 2.025 240 K HA -0.233 4.081 4.320 -0.010 0.000 0.207 240 K C 2.243 178.825 176.600 -0.029 0.000 1.049 240 K CA 1.410 57.703 56.287 0.010 0.000 0.933 240 K CB -0.037 32.258 32.500 -0.341 0.000 0.714 240 K HN 0.066 nan 8.250 nan 0.000 0.438 241 K N 0.673 121.051 120.400 -0.036 0.000 2.034 241 K HA -0.220 4.094 4.320 -0.010 0.000 0.214 241 K C 1.804 178.405 176.600 0.001 0.000 1.051 241 K CA 1.983 58.255 56.287 -0.027 0.000 0.931 241 K CB -0.031 32.449 32.500 -0.033 0.000 0.715 241 K HN 0.137 nan 8.250 nan 0.000 0.446 242 E N 0.812 121.012 120.200 0.000 0.000 2.077 242 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 242 E C 2.194 178.814 176.600 0.034 0.000 0.989 242 E CA 1.071 57.479 56.400 0.014 0.000 0.800 242 E CB -0.246 29.449 29.700 -0.009 0.000 0.746 242 E HN 0.428 nan 8.360 nan 0.000 0.452 243 L N 1.057 122.303 121.223 0.039 0.000 2.201 243 L HA -0.118 4.215 4.340 -0.010 0.000 0.212 243 L C 2.525 179.448 176.870 0.088 0.000 1.105 243 L CA 1.591 56.467 54.840 0.061 0.000 0.775 243 L CB -0.478 41.629 42.059 0.080 0.000 0.913 243 L HN 0.245 nan 8.230 nan 0.000 0.440 244 T N -4.824 109.768 114.554 0.064 0.000 3.057 244 T HA -0.020 4.324 4.350 -0.010 0.000 0.254 244 T C 1.262 176.013 174.700 0.085 0.000 1.094 244 T CA 0.090 62.232 62.100 0.069 0.000 1.088 244 T CB -0.060 68.823 68.868 0.025 0.000 0.934 244 T HN 0.318 nan 8.240 nan 0.000 0.497 245 E N 1.413 121.663 120.200 0.084 0.000 2.463 245 E HA 0.315 4.658 4.350 -0.010 0.000 0.191 245 E C 1.272 177.962 176.600 0.149 0.000 1.083 245 E CA -0.021 56.439 56.400 0.100 0.000 0.872 245 E CB -0.401 29.350 29.700 0.085 0.000 0.966 245 E HN 0.672 nan 8.360 nan 0.000 0.491 246 G N 2.264 111.168 108.800 0.173 0.000 2.179 246 G HA2 -0.331 3.622 3.960 -0.010 0.000 0.257 246 G HA3 -0.331 3.622 3.960 -0.010 0.000 0.257 246 G C 0.009 175.109 174.900 0.334 0.000 1.010 246 G CA 0.423 45.682 45.100 0.266 0.000 0.736 246 G HN 0.209 nan 8.290 nan 0.000 0.513 247 K N -0.081 120.426 120.400 0.178 0.000 2.087 247 K HA 0.737 5.051 4.320 -0.010 0.000 0.255 247 K C 0.516 176.974 176.600 -0.237 0.000 0.988 247 K CA -0.073 56.261 56.287 0.080 0.000 0.915 247 K CB 1.474 34.013 32.500 0.065 0.000 1.043 247 K HN 0.449 nan 8.250 nan 0.000 0.457 248 A N 2.007 124.498 122.820 -0.549 0.000 2.306 248 A HA 0.539 4.853 4.320 -0.010 0.000 0.314 248 A C -1.021 176.326 177.584 -0.396 0.000 1.164 248 A CA -0.602 50.972 52.037 -0.772 0.000 0.822 248 A CB 0.203 18.532 19.000 -1.119 0.000 1.130 248 A HN 0.421 nan 8.150 nan 0.000 0.496 249 L N 1.337 122.322 121.223 -0.397 0.000 2.342 249 L HA 0.734 5.068 4.340 -0.010 0.000 0.271 249 L C 0.648 177.336 176.870 -0.303 0.000 1.008 249 L CA 0.016 54.695 54.840 -0.267 0.000 0.818 249 L CB 2.029 43.975 42.059 -0.189 0.000 1.296 249 L HN 0.807 nan 8.230 nan 0.000 0.427 250 G N 1.749 110.465 108.800 -0.139 0.000 2.530 250 G HA2 0.648 4.602 3.960 -0.010 0.000 0.316 250 G HA3 0.648 4.602 3.960 -0.010 0.000 0.316 250 G C -2.002 172.927 174.900 0.049 0.000 1.298 250 G CA -0.380 44.666 45.100 -0.090 0.000 0.948 250 G HN 0.443 nan 8.290 nan 0.000 0.486 251 L N 2.410 123.635 121.223 0.003 0.000 2.362 251 L HA 0.767 5.101 4.340 -0.010 0.000 0.275 251 L C 0.268 177.183 176.870 0.075 0.000 0.998 251 L CA -0.519 54.357 54.840 0.060 0.000 0.820 251 L CB 2.202 44.303 42.059 0.069 0.000 1.270 251 L HN 0.591 nan 8.230 nan 0.000 0.415 252 S N 2.227 117.991 115.700 0.107 0.000 2.509 252 S HA 0.900 5.363 4.470 -0.010 0.000 0.297 252 S C -0.734 173.924 174.600 0.096 0.000 1.118 252 S CA -0.508 57.714 58.200 0.037 0.000 1.074 252 S CB 1.375 64.673 63.200 0.163 0.000 1.038 252 S HN 0.898 nan 8.310 nan 0.000 0.498 253 H N -1.958 117.167 119.070 0.092 0.000 3.008 253 H HA 0.684 5.234 4.556 -0.011 0.000 0.354 253 H C -0.260 175.152 175.328 0.140 0.000 1.252 253 H CA -0.649 55.470 56.048 0.118 0.000 1.117 253 H CB 0.042 29.881 29.762 0.130 0.000 1.857 253 H HN 0.707 nan 8.280 nan 0.000 0.547 254 T N -0.865 113.896 114.554 0.345 0.000 2.903 254 T HA 0.282 4.626 4.350 -0.010 0.000 0.314 254 T C -0.442 174.543 174.700 0.474 0.000 1.078 254 T CA -0.012 62.263 62.100 0.291 0.000 1.114 254 T CB 0.396 69.381 68.868 0.194 0.000 0.987 254 T HN 0.673 nan 8.240 nan 0.000 0.548 255 Y N -0.533 119.853 120.300 0.143 0.000 2.656 255 Y HA 0.456 5.001 4.550 -0.007 0.000 0.334 255 Y C -0.229 175.701 175.900 0.050 0.000 1.179 255 Y CA -1.311 56.858 58.100 0.115 0.000 1.050 255 Y CB 1.437 39.952 38.460 0.093 0.000 1.308 255 Y HN 0.839 nan 8.280 nan 0.000 0.456 256 A N 3.317 125.973 122.820 -0.274 0.000 2.916 256 A HA 0.201 4.515 4.320 -0.010 0.000 0.254 256 A C -0.769 176.737 177.584 -0.130 0.000 1.544 256 A CA 0.018 51.926 52.037 -0.214 0.000 1.224 256 A CB -1.715 17.107 19.000 -0.297 0.000 1.012 256 A HN 0.505 nan 8.150 nan 0.000 0.636 257 N N -1.517 117.206 118.700 0.038 0.000 2.380 257 N HA 0.299 5.032 4.740 -0.010 0.000 0.290 257 N C 0.868 176.415 175.510 0.063 0.000 1.236 257 N CA -0.206 52.896 53.050 0.086 0.000 0.780 257 N CB 0.863 39.482 38.487 0.219 0.000 1.438 257 N HN 0.292 nan 8.380 nan 0.000 0.491 258 V N -0.486 119.452 119.914 0.040 0.000 2.317 258 V HA -0.300 3.813 4.120 -0.010 0.000 0.251 258 V C 1.754 177.868 176.094 0.033 0.000 1.065 258 V CA 1.875 64.183 62.300 0.015 0.000 1.049 258 V CB -0.888 30.928 31.823 -0.013 0.000 0.651 258 V HN 0.661 nan 8.190 nan 0.000 0.450 259 R N 0.358 120.886 120.500 0.047 0.000 2.275 259 R HA 0.442 4.776 4.340 -0.010 0.000 0.199 259 R C 1.067 177.405 176.300 0.064 0.000 0.989 259 R CA 0.758 56.884 56.100 0.043 0.000 1.016 259 R CB -0.367 29.936 30.300 0.005 0.000 0.918 259 R HN 0.573 nan 8.270 nan 0.000 0.473 260 I N 1.622 122.245 120.570 0.089 0.000 6.521 260 I HA -0.322 3.842 4.170 -0.010 0.000 0.126 260 I C -0.671 175.519 176.117 0.122 0.000 1.822 260 I CA 0.420 61.788 61.300 0.114 0.000 2.063 260 I CB -1.466 36.584 38.000 0.084 0.000 3.493 260 I HN 0.381 nan 8.210 nan 0.000 0.177 261 N N 1.446 120.214 118.700 0.113 0.000 2.600 261 N HA 0.353 5.087 4.740 -0.010 0.000 0.272 261 N C -1.437 174.048 175.510 -0.043 0.000 1.095 261 N CA -0.514 52.558 53.050 0.038 0.000 0.993 261 N CB 1.587 40.085 38.487 0.018 0.000 1.603 261 N HN 0.318 nan 8.380 nan 0.000 0.526 262 H N 1.495 120.335 119.070 -0.384 0.000 2.717 262 H HA 0.665 5.216 4.556 -0.009 0.000 0.366 262 H C -1.517 173.423 175.328 -0.647 0.000 1.132 262 H CA -0.506 55.155 56.048 -0.645 0.000 1.180 262 H CB 1.634 30.637 29.762 -1.266 0.000 1.678 262 H HN 0.177 nan 8.280 nan 0.000 0.537 263 V N 7.105 126.487 119.914 -0.887 0.000 2.628 263 V HA 0.630 4.744 4.120 -0.010 0.000 0.306 263 V C -0.569 175.152 176.094 -0.623 0.000 1.045 263 V CA -0.452 61.492 62.300 -0.594 0.000 0.905 263 V CB 1.039 32.603 31.823 -0.431 0.000 0.997 263 V HN 0.788 nan 8.190 nan 0.000 0.436 264 I N 2.611 122.983 120.570 -0.330 0.000 3.264 264 I HA 0.683 4.847 4.170 -0.010 0.000 0.315 264 I C -0.974 175.006 176.117 -0.228 0.000 1.154 264 I CA -1.233 59.931 61.300 -0.227 0.000 0.962 264 I CB 2.553 40.520 38.000 -0.055 0.000 1.265 264 I HN 0.486 nan 8.210 nan 0.000 0.463 265 N N 1.913 120.456 118.700 -0.262 0.000 2.479 265 N HA 0.545 5.279 4.740 -0.010 0.000 0.285 265 N C -1.124 174.038 175.510 -0.580 0.000 1.075 265 N CA -0.464 52.267 53.050 -0.531 0.000 0.967 265 N CB 1.944 39.976 38.487 -0.758 0.000 1.137 265 N HN 0.538 nan 8.380 nan 0.000 0.472 266 L N 2.868 123.728 121.223 -0.605 0.000 2.301 266 L HA 0.374 4.708 4.340 -0.010 0.000 0.278 266 L C -0.494 176.110 176.870 -0.444 0.000 1.022 266 L CA -0.508 54.091 54.840 -0.401 0.000 0.854 266 L CB 0.458 42.377 42.059 -0.234 0.000 1.226 266 L HN 0.781 nan 8.230 nan 0.000 0.429 267 W N 3.766 125.021 121.300 -0.074 0.000 2.539 267 W HA 0.279 4.933 4.660 -0.011 0.000 0.281 267 W C 1.195 177.590 176.519 -0.207 0.000 1.220 267 W CA 0.374 57.708 57.345 -0.019 0.000 1.332 267 W CB 0.251 29.807 29.460 0.160 0.000 1.095 267 W HN 0.560 nan 8.180 nan 0.000 0.571 268 G N -0.905 107.659 108.800 -0.394 0.000 2.690 268 G HA2 0.699 4.652 3.960 -0.010 0.000 0.291 268 G HA3 0.699 4.652 3.960 -0.010 0.000 0.291 268 G C -1.975 172.599 174.900 -0.544 0.000 1.403 268 G CA -0.372 44.107 45.100 -1.035 0.000 0.864 268 G HN 0.143 nan 8.290 nan 0.000 0.480 269 A N 0.426 122.963 122.820 -0.471 0.000 2.549 269 A HA 0.740 5.054 4.320 -0.010 0.000 0.297 269 A C -1.852 175.537 177.584 -0.324 0.000 1.061 269 A CA -0.675 51.124 52.037 -0.398 0.000 0.690 269 A CB 2.007 20.708 19.000 -0.499 0.000 1.287 269 A HN 0.453 nan 8.150 nan 0.000 0.402 270 D N 0.869 121.041 120.400 -0.380 0.000 2.217 270 D HA 0.677 5.311 4.640 -0.010 0.000 0.243 270 D C -1.139 174.914 176.300 -0.412 0.000 1.054 270 D CA 0.474 54.364 54.000 -0.183 0.000 0.838 270 D CB 1.041 41.809 40.800 -0.053 0.000 1.162 270 D HN 0.258 nan 8.370 nan 0.000 0.472 271 F N 0.984 120.928 119.950 -0.010 0.000 2.522 271 F HA 0.238 4.759 4.527 -0.009 0.000 0.324 271 F C 0.861 176.658 175.800 -0.005 0.000 1.077 271 F CA -1.154 56.836 58.000 -0.017 0.000 0.944 271 F CB 1.152 40.140 39.000 -0.019 0.000 1.175 271 F HN 0.137 nan 8.300 nan 0.000 0.468 272 D N -0.712 119.783 120.400 0.157 0.000 2.414 272 D HA 0.122 4.756 4.640 -0.010 0.000 0.259 272 D C 1.226 177.581 176.300 0.091 0.000 1.269 272 D CA -0.143 53.913 54.000 0.092 0.000 1.028 272 D CB 0.080 40.911 40.800 0.052 0.000 1.093 272 D HN 0.431 nan 8.370 nan 0.000 0.545 273 S N -1.010 114.724 115.700 0.056 0.000 2.465 273 S HA -0.221 4.243 4.470 -0.010 0.000 0.241 273 S C 0.878 175.498 174.600 0.032 0.000 1.000 273 S CA 1.112 59.337 58.200 0.041 0.000 0.964 273 S CB -0.888 62.328 63.200 0.028 0.000 0.763 273 S HN 0.569 nan 8.310 nan 0.000 0.512 274 N N 0.360 119.082 118.700 0.037 0.000 2.205 274 N HA 0.392 5.126 4.740 -0.010 0.000 0.201 274 N C 0.871 176.400 175.510 0.032 0.000 1.128 274 N CA 0.296 53.360 53.050 0.024 0.000 0.867 274 N CB 0.697 39.195 38.487 0.018 0.000 0.996 274 N HN 0.535 nan 8.380 nan 0.000 0.503 275 G N 0.596 109.436 108.800 0.066 0.000 2.141 275 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.242 275 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.242 275 G C -0.606 174.426 174.900 0.221 0.000 0.982 275 G CA -0.470 44.681 45.100 0.085 0.000 0.662 275 G HN 0.257 nan 8.290 nan 0.000 0.527 276 N N 0.315 119.120 118.700 0.175 0.000 2.456 276 N HA 0.495 5.229 4.740 -0.010 0.000 0.288 276 N C 0.800 176.355 175.510 0.075 0.000 1.059 276 N CA -0.508 52.619 53.050 0.128 0.000 0.946 276 N CB 1.378 39.888 38.487 0.038 0.000 1.150 276 N HN 0.258 nan 8.380 nan 0.000 0.479 277 L N 1.958 123.152 121.223 -0.048 0.000 2.543 277 L HA -0.068 4.266 4.340 -0.010 0.000 0.285 277 L C 1.625 178.379 176.870 -0.193 0.000 1.236 277 L CA 0.556 55.219 54.840 -0.295 0.000 0.871 277 L CB 0.470 42.339 42.059 -0.317 0.000 1.121 277 L HN 0.403 nan 8.230 nan 0.000 0.501 278 K N 1.762 122.021 120.400 -0.236 0.000 2.511 278 K HA 0.452 4.766 4.320 -0.010 0.000 0.206 278 K C -0.291 176.211 176.600 -0.162 0.000 1.333 278 K CA 0.406 56.615 56.287 -0.130 0.000 0.957 278 K CB 1.393 33.847 32.500 -0.078 0.000 1.172 278 K HN 0.671 nan 8.250 nan 0.000 0.547 279 A N 1.075 123.718 122.820 -0.295 0.000 2.597 279 A HA 0.671 4.985 4.320 -0.010 0.000 0.292 279 A C -1.410 175.846 177.584 -0.546 0.000 1.057 279 A CA -0.849 50.946 52.037 -0.403 0.000 0.674 279 A CB 0.930 19.638 19.000 -0.487 0.000 1.278 279 A HN 0.129 nan 8.150 nan 0.000 0.416 280 I N -2.460 117.725 120.570 -0.641 0.000 2.969 280 I HA 0.817 4.981 4.170 -0.010 0.000 0.307 280 I C -1.733 173.836 176.117 -0.913 0.000 1.149 280 I CA -1.075 59.840 61.300 -0.642 0.000 1.008 280 I CB 2.196 39.992 38.000 -0.341 0.000 1.232 280 I HN 0.580 nan 8.210 nan 0.000 0.435 281 Y N 3.824 123.953 120.300 -0.286 0.000 2.328 281 Y HA 0.670 5.214 4.550 -0.009 0.000 0.333 281 Y C 0.119 175.974 175.900 -0.074 0.000 0.958 281 Y CA -0.819 57.190 58.100 -0.151 0.000 1.167 281 Y CB 1.929 40.338 38.460 -0.085 0.000 1.151 281 Y HN 0.553 nan 8.280 nan 0.000 0.470 282 V N -0.491 119.407 119.914 -0.027 0.000 3.126 282 V HA 0.812 4.925 4.120 -0.010 0.000 0.314 282 V C -0.656 175.543 176.094 0.175 0.000 1.138 282 V CA -0.771 61.525 62.300 -0.008 0.000 1.034 282 V CB 2.079 33.721 31.823 -0.300 0.000 1.075 282 V HN 0.623 nan 8.190 nan 0.000 0.442 283 T N 1.409 116.124 114.554 0.268 0.000 2.848 283 T HA 0.498 4.842 4.350 -0.010 0.000 0.285 283 T C -1.679 173.126 174.700 0.176 0.000 0.995 283 T CA -0.179 62.141 62.100 0.367 0.000 0.970 283 T CB 1.074 70.408 68.868 0.777 0.000 0.976 283 T HN 1.076 nan 8.240 nan 0.000 0.441 284 D N 2.060 122.559 120.400 0.164 0.000 2.481 284 D HA 0.281 4.915 4.640 -0.010 0.000 0.246 284 D C 1.329 177.715 176.300 0.144 0.000 1.109 284 D CA -0.451 53.642 54.000 0.156 0.000 0.845 284 D CB 1.844 42.795 40.800 0.251 0.000 1.160 284 D HN 0.491 nan 8.370 nan 0.000 0.534 285 S N 2.471 118.212 115.700 0.067 0.000 2.469 285 S HA -0.163 4.301 4.470 -0.010 0.000 0.238 285 S C 1.079 175.756 174.600 0.129 0.000 0.998 285 S CA 0.777 58.992 58.200 0.026 0.000 0.957 285 S CB 0.098 63.233 63.200 -0.109 0.000 0.764 285 S HN 0.377 nan 8.310 nan 0.000 0.514 286 D N 1.642 122.191 120.400 0.249 0.000 2.277 286 D HA 0.183 4.817 4.640 -0.010 0.000 0.208 286 D C 0.541 177.033 176.300 0.321 0.000 0.962 286 D CA 0.361 54.566 54.000 0.342 0.000 0.865 286 D CB -0.073 40.944 40.800 0.361 0.000 0.939 286 D HN 0.350 nan 8.370 nan 0.000 0.510 287 S N 0.564 116.411 115.700 0.245 0.000 2.593 287 S HA 0.023 4.487 4.470 -0.010 0.000 0.269 287 S C 0.307 175.006 174.600 0.165 0.000 1.334 287 S CA -0.654 57.661 58.200 0.193 0.000 1.015 287 S CB 0.652 63.953 63.200 0.167 0.000 0.912 287 S HN 0.194 nan 8.310 nan 0.000 0.541 288 N N 1.013 119.787 118.700 0.123 0.000 2.483 288 N HA 0.053 4.787 4.740 -0.010 0.000 0.264 288 N C 1.120 176.681 175.510 0.085 0.000 1.197 288 N CA 0.189 53.300 53.050 0.103 0.000 0.927 288 N CB 0.977 39.504 38.487 0.067 0.000 1.065 288 N HN 0.656 nan 8.380 nan 0.000 0.461 289 A N 3.168 126.040 122.820 0.086 0.000 2.009 289 A HA -0.249 4.065 4.320 -0.010 0.000 0.222 289 A C 2.034 179.660 177.584 0.070 0.000 1.175 289 A CA 2.444 54.521 52.037 0.067 0.000 0.651 289 A CB -0.850 18.186 19.000 0.060 0.000 0.815 289 A HN 0.830 nan 8.150 nan 0.000 0.459 290 S N -0.912 114.826 115.700 0.064 0.000 2.603 290 S HA 0.030 4.494 4.470 -0.010 0.000 0.229 290 S C 1.509 176.135 174.600 0.045 0.000 0.972 290 S CA 0.864 59.104 58.200 0.066 0.000 0.935 290 S CB -0.371 62.862 63.200 0.056 0.000 0.769 290 S HN 0.400 nan 8.310 nan 0.000 0.536 291 I N 1.612 122.183 120.570 0.002 0.000 2.385 291 I HA 0.237 4.401 4.170 -0.010 0.000 0.244 291 I C 2.049 178.233 176.117 0.111 0.000 1.089 291 I CA 1.368 62.588 61.300 -0.134 0.000 1.410 291 I CB -2.209 35.712 38.000 -0.133 0.000 1.117 291 I HN 0.541 nan 8.210 nan 0.000 0.429 292 G N 1.489 110.407 108.800 0.196 0.000 2.512 292 G HA2 -0.336 3.617 3.960 -0.010 0.000 0.254 292 G HA3 -0.336 3.617 3.960 -0.010 0.000 0.254 292 G C 0.112 175.226 174.900 0.356 0.000 1.199 292 G CA 0.160 45.479 45.100 0.365 0.000 0.941 292 G HN 0.303 nan 8.290 nan 0.000 0.569 293 M N 1.296 121.077 119.600 0.302 0.000 2.269 293 M HA 0.556 5.029 4.480 -0.010 0.000 0.350 293 M C 0.165 176.605 176.300 0.233 0.000 1.429 293 M CA 0.835 56.157 55.300 0.035 0.000 1.063 293 M CB 0.157 32.421 32.600 -0.560 0.000 1.841 293 M HN 0.454 nan 8.290 nan 0.000 0.455 294 K N 3.680 124.208 120.400 0.213 0.000 2.207 294 K HA 0.400 4.713 4.320 -0.010 0.000 0.255 294 K C -0.932 175.732 176.600 0.106 0.000 0.941 294 K CA -0.923 55.486 56.287 0.203 0.000 0.825 294 K CB 1.434 33.969 32.500 0.057 0.000 1.119 294 K HN 0.460 nan 8.250 nan 0.000 0.430 295 K N 4.053 124.568 120.400 0.192 0.000 2.253 295 K HA 0.213 4.527 4.320 -0.010 0.000 0.277 295 K C -1.327 175.268 176.600 -0.009 0.000 1.053 295 K CA -0.201 56.047 56.287 -0.065 0.000 0.892 295 K CB 0.475 32.987 32.500 0.020 0.000 1.102 295 K HN 0.651 nan 8.250 nan 0.000 0.469 296 Y N 3.630 123.711 120.300 -0.366 0.000 2.377 296 Y HA 0.268 4.814 4.550 -0.008 0.000 0.339 296 Y C 0.182 175.856 175.900 -0.377 0.000 1.011 296 Y CA -1.298 56.644 58.100 -0.262 0.000 1.093 296 Y CB 1.280 39.646 38.460 -0.157 0.000 1.201 296 Y HN 0.399 nan 8.280 nan 0.000 0.455 297 F N 1.671 121.609 119.950 -0.020 0.000 2.406 297 F HA 0.355 4.877 4.527 -0.009 0.000 0.327 297 F C -0.004 175.735 175.800 -0.103 0.000 1.153 297 F CA -0.456 57.489 58.000 -0.092 0.000 1.218 297 F CB 0.774 39.720 39.000 -0.090 0.000 1.215 297 F HN 0.006 nan 8.300 nan 0.000 0.570 298 V N 1.670 121.622 119.914 0.064 0.000 2.483 298 V HA 0.783 4.897 4.120 -0.010 0.000 0.297 298 V C 0.092 176.177 176.094 -0.015 0.000 1.027 298 V CA -0.466 61.822 62.300 -0.019 0.000 0.855 298 V CB 1.051 32.814 31.823 -0.100 0.000 0.995 298 V HN 0.951 nan 8.190 nan 0.000 0.424 299 G N 3.090 111.874 108.800 -0.027 0.000 3.022 299 G HA2 0.813 4.767 3.960 -0.010 0.000 0.284 299 G HA3 0.813 4.767 3.960 -0.010 0.000 0.284 299 G C -1.645 173.227 174.900 -0.047 0.000 1.375 299 G CA -0.660 44.418 45.100 -0.037 0.000 0.902 299 G HN 0.539 nan 8.290 nan 0.000 0.538 300 V N 0.691 120.577 119.914 -0.046 0.000 3.007 300 V HA 0.507 4.621 4.120 -0.010 0.000 0.311 300 V C -0.794 175.275 176.094 -0.040 0.000 1.120 300 V CA -1.002 61.272 62.300 -0.043 0.000 0.980 300 V CB 2.178 33.975 31.823 -0.043 0.000 1.033 300 V HN 1.055 nan 8.190 nan 0.000 0.429 301 N N 0.460 119.138 118.700 -0.035 0.000 2.563 301 N HA 0.233 4.967 4.740 -0.010 0.000 0.288 301 N C 1.056 176.548 175.510 -0.029 0.000 1.246 301 N CA -0.139 52.892 53.050 -0.033 0.000 0.946 301 N CB 0.833 39.303 38.487 -0.029 0.000 1.213 301 N HN 0.598 nan 8.380 nan 0.000 0.578 302 S N -2.337 113.347 115.700 -0.026 0.000 2.493 302 S HA -0.107 4.357 4.470 -0.010 0.000 0.243 302 S C 1.235 175.823 174.600 -0.020 0.000 0.991 302 S CA 0.668 58.854 58.200 -0.023 0.000 0.957 302 S CB -0.770 62.418 63.200 -0.021 0.000 0.756 302 S HN 0.804 nan 8.310 nan 0.000 0.521 303 A N 0.119 122.927 122.820 -0.019 0.000 2.387 303 A HA 0.655 4.968 4.320 -0.010 0.000 0.234 303 A C 1.628 179.201 177.584 -0.018 0.000 1.253 303 A CA 0.271 52.298 52.037 -0.016 0.000 0.894 303 A CB -0.815 18.177 19.000 -0.013 0.000 0.963 303 A HN 1.423 nan 8.150 nan 0.000 0.508 304 G N -0.117 108.669 108.800 -0.023 0.000 2.189 304 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.267 304 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.267 304 G C 0.178 175.059 174.900 -0.032 0.000 0.975 304 G CA 0.491 45.574 45.100 -0.028 0.000 0.644 304 G HN 0.398 nan 8.290 nan 0.000 0.537 305 K N 0.551 120.936 120.400 -0.026 0.000 2.350 305 K HA 0.445 4.759 4.320 -0.010 0.000 0.279 305 K C 0.611 177.191 176.600 -0.033 0.000 1.027 305 K CA -0.292 55.981 56.287 -0.023 0.000 0.969 305 K CB 1.648 34.143 32.500 -0.010 0.000 0.954 305 K HN 0.139 nan 8.250 nan 0.000 0.474 306 V N 2.298 122.187 119.914 -0.043 0.000 2.465 306 V HA 0.474 4.588 4.120 -0.010 0.000 0.279 306 V C 0.358 176.433 176.094 -0.031 0.000 1.045 306 V CA -0.565 61.702 62.300 -0.055 0.000 0.938 306 V CB 1.074 32.836 31.823 -0.101 0.000 0.986 306 V HN 0.875 nan 8.190 nan 0.000 0.467 307 A N 5.957 128.755 122.820 -0.036 0.000 2.479 307 A HA 0.986 5.300 4.320 -0.010 0.000 0.296 307 A C -0.812 176.742 177.584 -0.049 0.000 1.121 307 A CA -0.716 51.302 52.037 -0.033 0.000 0.743 307 A CB 1.842 20.820 19.000 -0.037 0.000 1.323 307 A HN 0.982 nan 8.150 nan 0.000 0.415 308 I N -1.904 118.617 120.570 -0.081 0.000 2.828 308 I HA 0.907 5.070 4.170 -0.010 0.000 0.302 308 I C -0.564 175.393 176.117 -0.267 0.000 1.101 308 I CA -0.639 60.596 61.300 -0.109 0.000 1.031 308 I CB 2.153 40.134 38.000 -0.031 0.000 1.231 308 I HN 0.650 nan 8.210 nan 0.000 0.427 309 S N 2.420 117.945 115.700 -0.291 0.000 2.567 309 S HA 0.667 5.130 4.470 -0.010 0.000 0.270 309 S C 0.199 174.659 174.600 -0.234 0.000 1.152 309 S CA 0.048 58.020 58.200 -0.380 0.000 0.835 309 S CB 1.832 64.938 63.200 -0.157 0.000 1.115 309 S HN 1.054 nan 8.310 nan 0.000 0.459 310 A N 2.243 124.926 122.820 -0.228 0.000 2.239 310 A HA 0.332 4.646 4.320 -0.010 0.000 0.209 310 A C 0.572 178.346 177.584 0.317 0.000 1.171 310 A CA 0.787 52.902 52.037 0.129 0.000 0.768 310 A CB -0.249 18.843 19.000 0.153 0.000 0.790 310 A HN 0.595 nan 8.150 nan 0.000 0.478 311 K N -0.372 120.176 120.400 0.246 0.000 2.482 311 K HA 0.337 4.651 4.320 -0.010 0.000 0.257 311 K C -0.805 175.617 176.600 -0.296 0.000 0.969 311 K CA -0.844 55.496 56.287 0.089 0.000 0.842 311 K CB 1.646 34.136 32.500 -0.016 0.000 1.359 311 K HN 0.221 nan 8.250 nan 0.000 0.441 312 E N 1.544 121.196 120.200 -0.914 0.000 2.534 312 E HA -0.084 4.259 4.350 -0.010 0.000 0.264 312 E C 0.030 176.391 176.600 -0.399 0.000 0.981 312 E CA 0.227 56.051 56.400 -0.959 0.000 0.948 312 E CB 0.407 29.670 29.700 -0.729 0.000 0.934 312 E HN 0.271 nan 8.360 nan 0.000 0.459 313 I N 4.398 124.803 120.570 -0.275 0.000 2.397 313 I HA -0.023 4.141 4.170 -0.010 0.000 0.291 313 I C 0.541 176.571 176.117 -0.146 0.000 1.125 313 I CA 0.697 61.905 61.300 -0.153 0.000 1.961 313 I CB -1.027 36.915 38.000 -0.096 0.000 1.508 313 I HN 0.191 nan 8.210 nan 0.000 0.886 314 K N 3.630 123.936 120.400 -0.158 0.000 2.268 314 K HA 0.162 4.476 4.320 -0.010 0.000 0.276 314 K C 0.942 177.486 176.600 -0.093 0.000 1.080 314 K CA -0.304 55.906 56.287 -0.128 0.000 0.910 314 K CB 0.632 33.046 32.500 -0.144 0.000 1.163 314 K HN 0.333 nan 8.250 nan 0.000 0.465 315 E N 1.258 121.412 120.200 -0.075 0.000 2.738 315 E HA -0.346 3.998 4.350 -0.010 0.000 0.284 315 E C 0.315 176.884 176.600 -0.052 0.000 1.321 315 E CA 1.918 58.283 56.400 -0.058 0.000 0.998 315 E CB 0.003 29.673 29.700 -0.050 0.000 0.793 315 E HN 0.594 nan 8.360 nan 0.000 0.390 316 D N -0.792 119.575 120.400 -0.056 0.000 2.380 316 D HA 0.003 4.637 4.640 -0.010 0.000 0.212 316 D C 0.174 176.444 176.300 -0.050 0.000 1.021 316 D CA 0.113 54.085 54.000 -0.047 0.000 0.884 316 D CB 0.345 41.119 40.800 -0.044 0.000 1.001 316 D HN -0.001 nan 8.370 nan 0.000 0.506 317 N N 0.538 119.201 118.700 -0.062 0.000 2.437 317 N HA 0.134 4.867 4.740 -0.010 0.000 0.259 317 N C 0.490 175.958 175.510 -0.070 0.000 0.983 317 N CA -0.251 52.759 53.050 -0.066 0.000 0.937 317 N CB 0.709 39.149 38.487 -0.078 0.000 1.122 317 N HN 0.153 nan 8.380 nan 0.000 0.499 318 I N 0.682 121.216 120.570 -0.059 0.000 3.860 318 I HA 0.484 4.648 4.170 -0.010 0.000 0.319 318 I C 1.034 177.115 176.117 -0.060 0.000 1.279 318 I CA -0.222 61.045 61.300 -0.054 0.000 1.220 318 I CB -0.557 37.420 38.000 -0.039 0.000 1.027 318 I HN 0.567 nan 8.210 nan 0.000 0.428 319 G N 1.959 110.715 108.800 -0.074 0.000 2.697 319 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.240 319 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.240 319 G C -0.247 174.610 174.900 -0.073 0.000 1.346 319 G CA -0.157 44.883 45.100 -0.100 0.000 0.887 319 G HN 1.014 nan 8.290 nan 0.000 0.569 320 A N -0.514 122.245 122.820 -0.102 0.000 2.303 320 A HA 0.727 5.041 4.320 -0.010 0.000 0.320 320 A C 0.295 177.886 177.584 0.010 0.000 1.192 320 A CA 0.565 52.585 52.037 -0.028 0.000 0.821 320 A CB 1.293 20.229 19.000 -0.107 0.000 1.188 320 A HN 1.022 nan 8.150 nan 0.000 0.492 321 Q N 1.772 121.614 119.800 0.069 0.000 2.332 321 Q HA 0.388 4.721 4.340 -0.010 0.000 0.263 321 Q C 0.053 176.137 176.000 0.140 0.000 0.979 321 Q CA -0.378 55.470 55.803 0.075 0.000 0.885 321 Q CB 0.684 29.463 28.738 0.069 0.000 1.218 321 Q HN 0.838 nan 8.270 nan 0.000 0.405 322 V N 3.023 123.014 119.914 0.127 0.000 2.614 322 V HA 0.132 4.246 4.120 -0.010 0.000 0.291 322 V C 0.455 176.682 176.094 0.221 0.000 1.049 322 V CA 0.094 62.516 62.300 0.203 0.000 1.038 322 V CB 0.705 32.636 31.823 0.180 0.000 0.980 322 V HN 0.951 nan 8.190 nan 0.000 0.481 323 L N 3.397 124.754 121.223 0.224 0.000 2.653 323 L HA 0.668 5.002 4.340 -0.010 0.000 0.230 323 L C 1.134 178.034 176.870 0.050 0.000 1.055 323 L CA 0.806 55.738 54.840 0.153 0.000 0.880 323 L CB 0.466 42.592 42.059 0.111 0.000 1.195 323 L HN 0.965 nan 8.230 nan 0.000 0.492 324 G N -0.176 108.575 108.800 -0.081 0.000 2.559 324 G HA2 0.549 4.502 3.960 -0.010 0.000 0.291 324 G HA3 0.549 4.502 3.960 -0.010 0.000 0.291 324 G C -2.481 171.979 174.900 -0.734 0.000 1.424 324 G CA -0.360 44.408 45.100 -0.553 0.000 0.786 324 G HN -0.183 nan 8.290 nan 0.000 0.485 325 L N -0.590 119.988 121.223 -1.076 0.000 2.431 325 L HA 0.900 5.234 4.340 -0.010 0.000 0.266 325 L C -1.722 174.652 176.870 -0.827 0.000 0.978 325 L CA -0.740 53.655 54.840 -0.741 0.000 0.822 325 L CB 1.788 43.465 42.059 -0.637 0.000 1.310 325 L HN 0.454 nan 8.230 nan 0.000 0.409 326 F N 1.300 121.147 119.950 -0.172 0.000 2.563 326 F HA 0.844 5.365 4.527 -0.011 0.000 0.316 326 F C 0.236 175.963 175.800 -0.123 0.000 1.076 326 F CA -0.458 57.449 58.000 -0.154 0.000 0.921 326 F CB 2.501 41.394 39.000 -0.178 0.000 1.209 326 F HN 0.521 nan 8.300 nan 0.000 0.462 327 T N 0.133 114.732 114.554 0.076 0.000 2.896 327 T HA 0.795 5.139 4.350 -0.010 0.000 0.297 327 T C -1.818 172.893 174.700 0.019 0.000 1.108 327 T CA -0.807 61.305 62.100 0.021 0.000 1.004 327 T CB 1.986 70.882 68.868 0.046 0.000 1.159 327 T HN 0.617 nan 8.240 nan 0.000 0.499 328 L N 2.219 123.452 121.223 0.017 0.000 2.439 328 L HA 0.705 5.039 4.340 -0.010 0.000 0.270 328 L C -0.247 176.777 176.870 0.257 0.000 0.972 328 L CA -0.246 54.650 54.840 0.094 0.000 0.836 328 L CB 2.008 44.118 42.059 0.085 0.000 1.255 328 L HN 1.077 nan 8.230 nan 0.000 0.404 329 S N 1.167 117.041 115.700 0.290 0.000 2.617 329 S HA 0.422 4.885 4.470 -0.010 0.000 0.283 329 S C 1.161 176.073 174.600 0.520 0.000 1.189 329 S CA 0.129 58.561 58.200 0.386 0.000 1.036 329 S CB 1.316 64.668 63.200 0.252 0.000 1.014 329 S HN 0.849 nan 8.310 nan 0.000 0.522 330 T N -1.072 113.775 114.554 0.489 0.000 2.867 330 T HA 0.141 4.485 4.350 -0.010 0.000 0.268 330 T C 1.737 176.625 174.700 0.313 0.000 1.057 330 T CA 1.174 63.452 62.100 0.297 0.000 1.136 330 T CB -1.438 67.435 68.868 0.008 0.000 0.874 330 T HN 2.111 nan 8.240 nan 0.000 0.466 331 G N 1.999 110.978 108.800 0.297 0.000 2.187 331 G HA2 -0.422 3.532 3.960 -0.010 0.000 0.261 331 G HA3 -0.422 3.532 3.960 -0.010 0.000 0.261 331 G C 0.838 175.927 174.900 0.314 0.000 1.000 331 G CA 1.033 46.316 45.100 0.305 0.000 0.718 331 G HN 0.890 nan 8.290 nan 0.000 0.519 332 Q N -0.888 119.091 119.800 0.298 0.000 2.224 332 Q HA -0.168 4.166 4.340 -0.010 0.000 0.213 332 Q C 0.440 176.679 176.000 0.397 0.000 0.998 332 Q CA 1.815 57.832 55.803 0.357 0.000 0.895 332 Q CB -0.191 28.634 28.738 0.146 0.000 0.926 332 Q HN 0.458 nan 8.270 nan 0.000 0.417 333 D N 0.176 120.725 120.400 0.248 0.000 2.622 333 D HA 0.199 4.833 4.640 -0.010 0.000 0.262 333 D C -0.411 175.974 176.300 0.141 0.000 1.189 333 D CA 0.031 54.146 54.000 0.192 0.000 0.985 333 D CB 1.231 42.109 40.800 0.130 0.000 0.994 333 D HN 0.203 nan 8.370 nan 0.000 0.513 334 S N 0.223 115.993 115.700 0.116 0.000 2.583 334 S HA -0.004 4.459 4.470 -0.010 0.000 0.264 334 S C 0.538 175.023 174.600 -0.191 0.000 1.008 334 S CA -0.493 57.673 58.200 -0.056 0.000 1.435 334 S CB -0.209 62.940 63.200 -0.085 0.000 1.236 334 S HN 0.308 nan 8.310 nan 0.000 0.669 335 W N 3.239 124.511 121.300 -0.046 0.000 2.961 335 W HA 0.361 5.015 4.660 -0.011 0.000 0.240 335 W C 0.797 177.312 176.519 -0.006 0.000 1.305 335 W CA -0.143 57.174 57.345 -0.048 0.000 1.465 335 W CB -0.010 29.458 29.460 0.014 0.000 1.135 335 W HN 0.219 nan 8.180 nan 0.000 0.688 336 N N 0.000 118.793 118.700 0.156 0.000 1.763 336 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 336 N CA 0.000 53.116 53.050 0.111 0.000 0.885 336 N CB 0.000 38.547 38.487 0.100 0.000 1.341 336 N HN 0.000 nan 8.380 nan 0.000 0.667