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 2p0a_1_B DATA FIRST_RESID 90 DATA SEQUENCE RPRILLVIDD AHTDWSKYFH GKKVNGEIEI RVEQAEFSEL NLAAYVTGGC DATA SEQUENCE MVDMQXXXXX XXXXXRSFKP DFILVRQHAY SMALGEDYRS LVIGLQYGGL DATA SEQUENCE PAVNSLYSVY NFCSKPWVFS QLIKIFHSLG PEKFPLVEQT FFPNHKPMVT DATA SEQUENCE APHFPVVVKL GHAHAGMGKI KVENQLDFQD ITSVVAMAKT YATTEAFIDS DATA SEQUENCE KYDIRIQKIG SNYKAYMRTS ISGNWKANTG SAMLEQVAMT ERYRLWVDSC DATA SEQUENCE SEMFGGLDIC AVKAVHSKDG RDYIIEVMDS SMPLIGEHVE EDRQLMADLV DATA SEQUENCE VSKMSQLP 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 176.305 176.300 0.008 0.000 0.893 90 R CA 0.000 56.105 56.100 0.009 0.000 0.921 90 R CB 0.000 30.308 30.300 0.014 0.000 0.687 91 P HA 0.308 nan 4.420 nan 0.000 0.266 91 P C -0.660 176.639 177.300 -0.002 0.000 1.195 91 P CA -0.482 62.616 63.100 -0.003 0.000 0.768 91 P CB 0.558 32.250 31.700 -0.013 0.000 0.838 92 R N 2.461 122.958 120.500 -0.005 0.000 2.389 92 R HA 0.319 4.649 4.340 -0.017 0.000 0.295 92 R C 0.123 176.411 176.300 -0.021 0.000 1.075 92 R CA -0.229 55.871 56.100 0.001 0.000 1.005 92 R CB 0.001 30.300 30.300 -0.002 0.000 0.987 92 R HN 0.520 nan 8.270 nan 0.000 0.452 93 I N 4.288 124.859 120.570 0.001 0.000 2.304 93 I HA 0.124 4.283 4.170 -0.017 0.000 0.291 93 I C 0.022 176.133 176.117 -0.011 0.000 1.018 93 I CA -0.929 60.353 61.300 -0.030 0.000 1.260 93 I CB 1.049 39.055 38.000 0.010 0.000 1.390 93 I HN 0.192 nan 8.210 nan 0.000 0.475 94 L N 8.451 129.613 121.223 -0.102 0.000 2.275 94 L HA 0.459 4.789 4.340 -0.017 0.000 0.288 94 L C -0.880 175.922 176.870 -0.114 0.000 1.046 94 L CA -0.397 54.379 54.840 -0.108 0.000 0.805 94 L CB 1.370 43.239 42.059 -0.318 0.000 1.193 94 L HN 0.475 nan 8.230 nan 0.000 0.426 95 L N 6.920 128.131 121.223 -0.021 0.000 2.262 95 L HA 0.530 4.860 4.340 -0.017 0.000 0.288 95 L C -0.992 175.811 176.870 -0.113 0.000 1.035 95 L CA -0.175 54.658 54.840 -0.012 0.000 0.820 95 L CB 1.324 43.459 42.059 0.127 0.000 1.204 95 L HN 0.407 nan 8.230 nan 0.000 0.424 96 V N 6.987 126.791 119.914 -0.183 0.000 2.383 96 V HA 0.377 4.487 4.120 -0.017 0.000 0.275 96 V C 0.377 176.313 176.094 -0.263 0.000 1.036 96 V CA -0.354 61.760 62.300 -0.310 0.000 0.889 96 V CB 1.022 32.559 31.823 -0.478 0.000 0.985 96 V HN 0.589 nan 8.190 nan 0.000 0.459 97 I N 4.776 125.150 120.570 -0.327 0.000 2.307 97 I HA 0.547 4.707 4.170 -0.017 0.000 0.289 97 I C -0.533 175.372 176.117 -0.354 0.000 1.021 97 I CA 0.138 61.186 61.300 -0.420 0.000 1.224 97 I CB 1.151 38.718 38.000 -0.721 0.000 1.376 97 I HN 0.558 nan 8.210 nan 0.000 0.470 98 D N 4.371 124.636 120.400 -0.224 0.000 2.803 98 D HA 0.132 4.761 4.640 -0.017 0.000 0.218 98 D C -0.380 175.899 176.300 -0.036 0.000 1.245 98 D CA -0.408 53.545 54.000 -0.078 0.000 0.821 98 D CB 2.044 42.906 40.800 0.103 0.000 1.626 98 D HN 0.564 nan 8.370 nan 0.000 0.487 99 D N 0.652 121.035 120.400 -0.029 0.000 2.379 99 D HA 0.228 4.858 4.640 -0.017 0.000 0.208 99 D C 0.596 176.828 176.300 -0.114 0.000 1.065 99 D CA -0.174 53.802 54.000 -0.040 0.000 0.848 99 D CB -0.108 40.682 40.800 -0.017 0.000 0.949 99 D HN 0.350 nan 8.370 nan 0.000 0.509 100 A N 0.786 123.569 122.820 -0.061 0.000 2.445 100 A HA 0.150 4.460 4.320 -0.017 0.000 0.242 100 A C -0.049 177.495 177.584 -0.066 0.000 1.075 100 A CA -0.250 51.722 52.037 -0.107 0.000 0.777 100 A CB -0.022 18.980 19.000 0.002 0.000 1.013 100 A HN 0.238 nan 8.150 nan 0.000 0.493 101 H N 1.383 120.471 119.070 0.031 0.000 2.923 101 H HA 0.328 4.874 4.556 -0.017 0.000 0.251 101 H C -0.049 175.277 175.328 -0.004 0.000 1.741 101 H CA 0.611 56.671 56.048 0.020 0.000 1.387 101 H CB -0.286 29.482 29.762 0.011 0.000 1.740 101 H HN 0.543 nan 8.280 nan 0.000 0.544 102 T N 0.926 115.538 114.554 0.097 0.000 2.916 102 T HA 0.085 4.424 4.350 -0.017 0.000 0.305 102 T C -0.937 173.776 174.700 0.021 0.000 1.119 102 T CA -0.862 61.235 62.100 -0.006 0.000 1.008 102 T CB 1.793 70.562 68.868 -0.165 0.000 1.129 102 T HN 0.323 nan 8.240 nan 0.000 0.480 103 D N 2.950 123.340 120.400 -0.017 0.000 2.422 103 D HA 0.203 4.833 4.640 -0.017 0.000 0.227 103 D C 0.501 176.821 176.300 0.033 0.000 1.190 103 D CA -0.516 53.498 54.000 0.023 0.000 0.905 103 D CB 0.180 40.968 40.800 -0.020 0.000 1.034 103 D HN 0.612 nan 8.370 nan 0.000 0.507 104 W N 2.069 123.475 121.300 0.175 0.000 2.392 104 W HA -0.191 4.459 4.660 -0.017 0.000 0.279 104 W C 2.629 179.310 176.519 0.269 0.000 1.225 104 W CA 1.092 58.640 57.345 0.338 0.000 1.233 104 W CB -0.153 29.471 29.460 0.274 0.000 1.122 104 W HN 0.493 nan 8.180 nan 0.000 0.561 105 S N 1.150 117.000 115.700 0.250 0.000 2.400 105 S HA -0.296 4.164 4.470 -0.017 0.000 0.232 105 S C 1.789 176.075 174.600 -0.523 0.000 1.025 105 S CA 1.551 59.773 58.200 0.036 0.000 0.993 105 S CB -0.733 62.509 63.200 0.071 0.000 0.808 105 S HN 0.560 nan 8.310 nan 0.000 0.478 106 K N 0.434 120.499 120.400 -0.559 0.000 2.209 106 K HA -0.140 4.170 4.320 -0.017 0.000 0.204 106 K C 1.339 177.573 176.600 -0.611 0.000 1.048 106 K CA 1.404 57.241 56.287 -0.750 0.000 0.940 106 K CB -0.609 31.571 32.500 -0.534 0.000 0.729 106 K HN 0.532 nan 8.250 nan 0.000 0.451 107 Y N -0.554 119.628 120.300 -0.196 0.000 2.544 107 Y HA 0.117 4.657 4.550 -0.017 0.000 0.286 107 Y C 0.962 176.635 175.900 -0.378 0.000 1.141 107 Y CA 0.242 58.187 58.100 -0.257 0.000 1.299 107 Y CB 0.059 38.349 38.460 -0.283 0.000 1.030 107 Y HN -0.017 nan 8.280 nan 0.000 0.543 108 F N -2.263 117.693 119.950 0.010 0.000 2.704 108 F HA 0.178 4.695 4.527 -0.017 0.000 0.304 108 F C 0.572 176.399 175.800 0.045 0.000 1.094 108 F CA -0.648 57.373 58.000 0.035 0.000 1.275 108 F CB -0.265 38.763 39.000 0.047 0.000 1.073 108 F HN -0.035 nan 8.300 nan 0.000 0.586 109 H N -0.024 119.142 119.070 0.160 0.000 3.070 109 H HA 0.312 4.858 4.556 -0.017 0.000 0.313 109 H C 1.366 176.729 175.328 0.059 0.000 0.997 109 H CA 0.658 56.757 56.048 0.084 0.000 1.438 109 H CB 0.363 30.143 29.762 0.029 0.000 1.455 109 H HN 0.422 nan 8.280 nan 0.000 0.575 110 G N 2.830 111.739 108.800 0.182 0.000 2.225 110 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.254 110 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.254 110 G C 0.158 175.112 174.900 0.090 0.000 0.988 110 G CA -0.198 44.963 45.100 0.102 0.000 0.625 110 G HN 0.532 nan 8.290 nan 0.000 0.527 111 K N 1.154 121.626 120.400 0.121 0.000 2.258 111 K HA 0.480 4.790 4.320 -0.017 0.000 0.284 111 K C 0.037 176.699 176.600 0.104 0.000 1.051 111 K CA -0.057 56.295 56.287 0.108 0.000 0.923 111 K CB 1.059 33.639 32.500 0.133 0.000 1.046 111 K HN 0.226 nan 8.250 nan 0.000 0.474 112 K N 1.483 121.922 120.400 0.065 0.000 2.259 112 K HA 0.298 4.608 4.320 -0.017 0.000 0.249 112 K C -0.540 176.078 176.600 0.030 0.000 0.942 112 K CA -0.918 55.396 56.287 0.045 0.000 0.816 112 K CB 2.133 34.652 32.500 0.033 0.000 1.155 112 K HN 0.180 nan 8.250 nan 0.000 0.428 113 V N 4.339 124.263 119.914 0.016 0.000 2.446 113 V HA -0.062 4.047 4.120 -0.017 0.000 0.276 113 V C 0.408 176.506 176.094 0.006 0.000 1.030 113 V CA -0.011 62.290 62.300 0.000 0.000 1.033 113 V CB -0.268 31.549 31.823 -0.011 0.000 0.993 113 V HN 0.851 nan 8.190 nan 0.000 0.477 114 N N 4.111 122.814 118.700 0.005 0.000 2.714 114 N HA -0.231 4.499 4.740 -0.017 0.000 0.250 114 N C 1.232 176.748 175.510 0.010 0.000 1.117 114 N CA 1.347 54.401 53.050 0.008 0.000 0.719 114 N CB -1.232 37.259 38.487 0.008 0.000 1.081 114 N HN 1.422 nan 8.380 nan 0.000 0.557 115 G N -2.026 106.782 108.800 0.013 0.000 2.175 115 G HA2 -0.410 3.540 3.960 -0.017 0.000 0.265 115 G HA3 -0.410 3.540 3.960 -0.017 0.000 0.265 115 G C 0.768 175.677 174.900 0.014 0.000 0.979 115 G CA 1.285 46.394 45.100 0.015 0.000 0.663 115 G HN 0.513 nan 8.290 nan 0.000 0.533 116 E N -1.129 119.079 120.200 0.013 0.000 2.419 116 E HA 0.382 4.722 4.350 -0.017 0.000 0.197 116 E C 1.156 177.764 176.600 0.012 0.000 0.920 116 E CA 0.616 57.023 56.400 0.012 0.000 1.085 116 E CB 0.274 29.980 29.700 0.010 0.000 1.084 116 E HN 0.577 nan 8.360 nan 0.000 0.490 117 I N 2.001 122.578 120.570 0.012 0.000 2.365 117 I HA 0.497 4.656 4.170 -0.017 0.000 0.291 117 I C 0.689 176.814 176.117 0.014 0.000 1.004 117 I CA -0.540 60.767 61.300 0.011 0.000 1.311 117 I CB 1.188 39.194 38.000 0.009 0.000 1.401 117 I HN 0.263 nan 8.210 nan 0.000 0.491 118 E N 6.948 127.156 120.200 0.014 0.000 2.392 118 E HA 0.469 4.809 4.350 -0.017 0.000 0.259 118 E C -0.526 176.080 176.600 0.009 0.000 1.108 118 E CA -0.218 56.194 56.400 0.019 0.000 0.916 118 E CB 0.814 30.524 29.700 0.017 0.000 0.989 118 E HN 0.580 nan 8.360 nan 0.000 0.432 119 I N 1.298 121.877 120.570 0.014 0.000 2.378 119 I HA 0.352 4.512 4.170 -0.017 0.000 0.291 119 I C 0.500 176.594 176.117 -0.039 0.000 0.992 119 I CA -0.591 60.692 61.300 -0.028 0.000 1.154 119 I CB 1.812 39.784 38.000 -0.047 0.000 1.315 119 I HN 0.581 nan 8.210 nan 0.000 0.448 120 R N 6.360 126.816 120.500 -0.073 0.000 2.207 120 R HA 0.532 4.862 4.340 -0.017 0.000 0.334 120 R C -1.485 174.721 176.300 -0.157 0.000 1.013 120 R CA -0.452 55.593 56.100 -0.091 0.000 0.858 120 R CB 1.138 31.380 30.300 -0.096 0.000 1.094 120 R HN 0.450 nan 8.270 nan 0.000 0.457 121 V N 5.283 125.110 119.914 -0.146 0.000 2.364 121 V HA 0.232 4.342 4.120 -0.017 0.000 0.272 121 V C -0.064 175.933 176.094 -0.162 0.000 1.036 121 V CA -0.510 61.675 62.300 -0.192 0.000 0.880 121 V CB 1.251 32.980 31.823 -0.157 0.000 0.991 121 V HN 0.755 nan 8.190 nan 0.000 0.460 122 E N 4.018 124.085 120.200 -0.221 0.000 2.214 122 E HA 0.510 4.850 4.350 -0.017 0.000 0.274 122 E C -0.674 175.871 176.600 -0.092 0.000 0.977 122 E CA -0.463 55.808 56.400 -0.216 0.000 0.827 122 E CB 2.600 32.017 29.700 -0.472 0.000 1.130 122 E HN 0.702 nan 8.360 nan 0.000 0.394 123 Q N 0.623 120.408 119.800 -0.025 0.000 2.331 123 Q HA 0.668 4.998 4.340 -0.017 0.000 0.272 123 Q C -1.911 174.102 176.000 0.022 0.000 1.062 123 Q CA -0.620 55.189 55.803 0.010 0.000 0.806 123 Q CB 2.014 30.810 28.738 0.097 0.000 1.312 123 Q HN 0.607 nan 8.270 nan 0.000 0.431 124 A N 2.492 125.303 122.820 -0.015 0.000 2.601 124 A HA 0.519 4.829 4.320 -0.017 0.000 0.291 124 A C -1.566 175.961 177.584 -0.096 0.000 1.075 124 A CA -0.817 51.209 52.037 -0.019 0.000 0.671 124 A CB 1.353 20.355 19.000 0.004 0.000 1.277 124 A HN 0.840 nan 8.150 nan 0.000 0.417 125 E N 0.063 120.216 120.200 -0.080 0.000 2.280 125 E HA 0.523 4.862 4.350 -0.017 0.000 0.264 125 E C -0.253 176.225 176.600 -0.203 0.000 1.064 125 E CA -0.644 55.670 56.400 -0.144 0.000 0.900 125 E CB 0.438 30.108 29.700 -0.051 0.000 1.123 125 E HN 0.391 nan 8.360 nan 0.000 0.418 126 F N 1.208 120.952 119.950 -0.344 0.000 2.115 126 F HA -0.255 4.267 4.527 -0.010 0.000 0.300 126 F C 2.702 178.147 175.800 -0.592 0.000 1.092 126 F CA 2.164 59.788 58.000 -0.627 0.000 1.245 126 F CB -0.551 37.652 39.000 -1.327 0.000 0.995 126 F HN 0.624 nan 8.300 nan 0.000 0.481 127 S N -0.755 114.773 115.700 -0.286 0.000 2.507 127 S HA -0.152 4.307 4.470 -0.017 0.000 0.235 127 S C 1.388 175.997 174.600 0.015 0.000 0.988 127 S CA 1.238 59.418 58.200 -0.034 0.000 0.944 127 S CB -0.564 62.701 63.200 0.108 0.000 0.762 127 S HN 0.579 nan 8.310 nan 0.000 0.526 128 E N 0.190 120.382 120.200 -0.014 0.000 2.481 128 E HA 0.347 4.686 4.350 -0.017 0.000 0.198 128 E C -0.437 176.169 176.600 0.010 0.000 1.027 128 E CA -0.110 56.297 56.400 0.012 0.000 0.900 128 E CB 0.312 30.021 29.700 0.016 0.000 0.993 128 E HN 0.512 nan 8.360 nan 0.000 0.482 129 L N 0.965 122.187 121.223 -0.001 0.000 2.346 129 L HA 0.453 4.782 4.340 -0.017 0.000 0.274 129 L C -0.162 176.711 176.870 0.005 0.000 1.007 129 L CA -0.808 54.030 54.840 -0.005 0.000 0.818 129 L CB 1.480 43.532 42.059 -0.012 0.000 1.284 129 L HN -0.045 nan 8.230 nan 0.000 0.424 130 N N 1.889 120.574 118.700 -0.025 0.000 2.697 130 N HA 0.839 5.569 4.740 -0.017 0.000 0.272 130 N C -1.682 173.781 175.510 -0.078 0.000 1.381 130 N CA -0.361 52.670 53.050 -0.032 0.000 0.797 130 N CB 2.804 41.278 38.487 -0.022 0.000 1.523 130 N HN 0.445 nan 8.380 nan 0.000 0.518 131 L N -2.214 118.958 121.223 -0.086 0.000 2.775 131 L HA 0.957 5.287 4.340 -0.017 0.000 0.263 131 L C -1.486 175.293 176.870 -0.151 0.000 1.017 131 L CA -1.057 53.710 54.840 -0.122 0.000 0.891 131 L CB 1.264 43.249 42.059 -0.124 0.000 1.482 131 L HN 0.463 nan 8.230 nan 0.000 0.410 132 A N 0.685 123.389 122.820 -0.194 0.000 2.350 132 A HA 1.033 5.343 4.320 -0.017 0.000 0.324 132 A C -0.477 176.763 177.584 -0.573 0.000 1.118 132 A CA -0.040 51.776 52.037 -0.368 0.000 0.783 132 A CB 1.393 20.199 19.000 -0.324 0.000 1.236 132 A HN 1.675 nan 8.150 nan 0.000 0.457 133 A N 1.179 123.594 122.820 -0.673 0.000 2.374 133 A HA 0.845 5.154 4.320 -0.017 0.000 0.317 133 A C -1.454 175.844 177.584 -0.476 0.000 1.094 133 A CA -0.417 51.339 52.037 -0.468 0.000 0.765 133 A CB 0.801 19.727 19.000 -0.123 0.000 1.268 133 A HN 0.837 nan 8.150 nan 0.000 0.438 134 Y N 0.665 121.105 120.300 0.235 0.000 2.477 134 Y HA 0.385 4.927 4.550 -0.015 0.000 0.347 134 Y C 1.123 177.114 175.900 0.151 0.000 0.981 134 Y CA -0.822 57.401 58.100 0.206 0.000 1.033 134 Y CB 1.860 40.372 38.460 0.087 0.000 1.245 134 Y HN 0.300 nan 8.280 nan 0.000 0.455 135 V N 0.772 120.836 119.914 0.250 0.000 2.392 135 V HA -0.277 3.833 4.120 -0.017 0.000 0.249 135 V C 1.995 178.121 176.094 0.053 0.000 1.059 135 V CA 2.784 65.106 62.300 0.037 0.000 1.051 135 V CB -0.841 30.992 31.823 0.018 0.000 0.658 135 V HN 1.052 nan 8.190 nan 0.000 0.455 136 T N -2.179 112.437 114.554 0.102 0.000 2.977 136 T HA 0.249 4.589 4.350 -0.017 0.000 0.271 136 T C 0.925 175.655 174.700 0.051 0.000 1.105 136 T CA 0.859 62.990 62.100 0.051 0.000 1.116 136 T CB -0.122 68.758 68.868 0.019 0.000 0.878 136 T HN 1.177 nan 8.240 nan 0.000 0.509 137 G N -0.895 107.968 108.800 0.105 0.000 2.801 137 G HA2 0.506 4.456 3.960 -0.017 0.000 0.648 137 G HA3 0.506 4.456 3.960 -0.017 0.000 0.648 137 G C -0.033 174.957 174.900 0.149 0.000 1.415 137 G CA -0.427 44.727 45.100 0.090 0.000 0.887 137 G HN 1.600 nan 8.290 nan 0.000 0.627 138 G N -0.885 107.999 108.800 0.139 0.000 2.757 138 G HA2 0.296 4.245 3.960 -0.017 0.000 0.638 138 G HA3 0.296 4.245 3.960 -0.017 0.000 0.638 138 G C 0.005 175.027 174.900 0.204 0.000 1.344 138 G CA 0.253 45.440 45.100 0.144 0.000 0.855 138 G HN 2.072 nan 8.290 nan 0.000 0.537 139 C N -0.547 118.835 119.300 0.137 0.000 2.563 139 C HA 0.771 5.221 4.460 -0.017 0.000 0.314 139 C C 0.416 175.457 174.990 0.085 0.000 1.199 139 C CA -0.364 58.700 59.018 0.077 0.000 1.564 139 C CB 1.311 29.043 27.740 -0.014 0.000 2.173 139 C HN 0.964 nan 8.230 nan 0.000 0.485 140 M N 3.381 123.044 119.600 0.105 0.000 2.113 140 M HA 0.575 5.044 4.480 -0.017 0.000 0.352 140 M C -0.901 175.312 176.300 -0.145 0.000 1.170 140 M CA 0.004 55.308 55.300 0.007 0.000 1.053 140 M CB 0.670 33.333 32.600 0.105 0.000 1.601 140 M HN 0.488 nan 8.290 nan 0.000 0.459 141 V N 5.083 124.785 119.914 -0.355 0.000 2.483 141 V HA 0.469 4.579 4.120 -0.017 0.000 0.295 141 V C -0.618 175.191 176.094 -0.476 0.000 1.035 141 V CA -0.767 61.243 62.300 -0.482 0.000 0.896 141 V CB 1.806 33.189 31.823 -0.733 0.000 0.986 141 V HN 0.731 nan 8.190 nan 0.000 0.447 142 D N 4.964 125.216 120.400 -0.246 0.000 2.217 142 D HA 0.453 5.083 4.640 -0.017 0.000 0.243 142 D C -0.420 175.846 176.300 -0.058 0.000 1.054 142 D CA -0.163 53.766 54.000 -0.118 0.000 0.838 142 D CB 2.208 42.975 40.800 -0.054 0.000 1.162 142 D HN 0.431 nan 8.370 nan 0.000 0.472 143 M N 1.765 121.386 119.600 0.035 0.000 2.190 143 M HA 0.238 4.707 4.480 -0.017 0.000 0.312 143 M C -1.038 175.308 176.300 0.076 0.000 0.990 143 M CA -0.291 55.062 55.300 0.089 0.000 0.927 143 M CB 1.784 34.523 32.600 0.232 0.000 1.571 143 M HN 0.111 nan 8.290 nan 0.000 0.427 156 S N 2.815 118.630 115.700 0.191 0.000 2.532 156 S HA 0.891 5.350 4.470 -0.017 0.000 0.299 156 S C -1.370 173.357 174.600 0.213 0.000 1.105 156 S CA -0.544 57.718 58.200 0.103 0.000 1.018 156 S CB 0.686 63.912 63.200 0.045 0.000 1.021 156 S HN 0.411 nan 8.310 nan 0.000 0.483 157 F N 1.097 121.060 119.950 0.022 0.000 2.741 157 F HA 0.621 5.139 4.527 -0.016 0.000 0.311 157 F C -1.628 174.190 175.800 0.030 0.000 1.149 157 F CA -1.238 56.775 58.000 0.021 0.000 0.930 157 F CB 0.990 39.997 39.000 0.012 0.000 1.312 157 F HN 0.305 nan 8.300 nan 0.000 0.450 158 K N 2.992 123.524 120.400 0.220 0.000 2.347 158 K HA 0.424 4.734 4.320 -0.017 0.000 0.262 158 K C -2.763 173.983 176.600 0.243 0.000 1.052 158 K CA -1.703 54.663 56.287 0.132 0.000 0.946 158 K CB 1.182 33.744 32.500 0.103 0.000 1.220 158 K HN 0.331 nan 8.250 nan 0.000 0.450 159 P HA 0.073 nan 4.420 nan 0.000 0.274 159 P C -0.541 176.846 177.300 0.146 0.000 1.231 159 P CA -0.150 63.102 63.100 0.252 0.000 0.790 159 P CB 1.082 32.922 31.700 0.233 0.000 0.951 160 D N -0.075 120.410 120.400 0.141 0.000 2.388 160 D HA 0.159 4.788 4.640 -0.017 0.000 0.208 160 D C -0.044 176.376 176.300 0.201 0.000 1.035 160 D CA 0.914 54.998 54.000 0.140 0.000 0.875 160 D CB 0.348 41.222 40.800 0.123 0.000 0.984 160 D HN 0.300 nan 8.370 nan 0.000 0.508 161 F N 0.664 120.616 119.950 0.004 0.000 2.650 161 F HA 0.306 4.823 4.527 -0.016 0.000 0.310 161 F C -1.814 173.963 175.800 -0.038 0.000 1.112 161 F CA -1.033 56.957 58.000 -0.016 0.000 0.986 161 F CB 1.737 40.717 39.000 -0.033 0.000 1.285 161 F HN -0.375 nan 8.300 nan 0.000 0.440 162 I N 5.534 126.002 120.570 -0.170 0.000 2.509 162 I HA 0.429 4.588 4.170 -0.017 0.000 0.293 162 I C -1.263 174.830 176.117 -0.040 0.000 1.020 162 I CA -0.938 60.310 61.300 -0.088 0.000 1.088 162 I CB 1.508 39.428 38.000 -0.134 0.000 1.267 162 I HN 0.429 nan 8.210 nan 0.000 0.430 163 L N 7.602 128.792 121.223 -0.054 0.000 2.298 163 L HA 0.514 4.844 4.340 -0.017 0.000 0.284 163 L C -0.716 176.035 176.870 -0.199 0.000 1.013 163 L CA -0.365 54.405 54.840 -0.116 0.000 0.824 163 L CB 1.467 43.376 42.059 -0.251 0.000 1.221 163 L HN 0.303 nan 8.230 nan 0.000 0.418 164 V N 6.920 126.754 119.914 -0.134 0.000 2.318 164 V HA 0.496 4.606 4.120 -0.017 0.000 0.271 164 V C 0.922 176.950 176.094 -0.110 0.000 1.030 164 V CA -0.519 61.709 62.300 -0.120 0.000 0.844 164 V CB 0.625 32.450 31.823 0.004 0.000 1.015 164 V HN 0.746 nan 8.190 nan 0.000 0.460 165 R N 2.073 122.478 120.500 -0.158 0.000 2.307 165 R HA 0.209 4.539 4.340 -0.017 0.000 0.200 165 R C 0.668 176.900 176.300 -0.114 0.000 0.893 165 R CA 0.070 56.106 56.100 -0.106 0.000 1.042 165 R CB 0.643 30.906 30.300 -0.062 0.000 1.059 165 R HN 0.713 nan 8.270 nan 0.000 0.530 166 Q N 0.842 120.584 119.800 -0.098 0.000 2.245 166 Q HA 0.135 4.465 4.340 -0.017 0.000 0.256 166 Q C -0.813 175.282 176.000 0.158 0.000 0.942 166 Q CA -0.629 55.153 55.803 -0.034 0.000 0.896 166 Q CB 1.030 29.772 28.738 0.007 0.000 1.272 166 Q HN 0.169 nan 8.270 nan 0.000 0.442 167 H N 1.976 121.159 119.070 0.190 0.000 2.964 167 H HA 0.036 4.582 4.556 -0.017 0.000 0.328 167 H C 0.234 175.787 175.328 0.374 0.000 1.030 167 H CA 0.634 56.798 56.048 0.193 0.000 1.445 167 H CB 1.304 31.007 29.762 -0.098 0.000 1.449 167 H HN 0.790 nan 8.280 nan 0.000 0.581 168 A N 3.887 126.976 122.820 0.448 0.000 2.178 168 A HA -0.034 4.276 4.320 -0.017 0.000 0.211 168 A C -0.105 177.590 177.584 0.185 0.000 1.157 168 A CA 0.510 52.626 52.037 0.131 0.000 0.780 168 A CB 0.088 19.069 19.000 -0.031 0.000 0.828 168 A HN 0.539 nan 8.150 nan 0.000 0.476 169 Y N -0.561 119.840 120.300 0.169 0.000 2.362 169 Y HA 0.503 5.033 4.550 -0.033 0.000 0.326 169 Y C -1.176 174.928 175.900 0.340 0.000 1.083 169 Y CA -1.758 56.407 58.100 0.108 0.000 1.073 169 Y CB 1.543 39.989 38.460 -0.023 0.000 1.211 169 Y HN -0.088 nan 8.280 nan 0.000 0.433 170 S N 7.367 123.066 115.700 -0.001 0.000 2.496 170 S HA 0.265 4.724 4.470 -0.017 0.000 0.221 170 S C 0.750 175.220 174.600 -0.216 0.000 1.260 170 S CA -0.659 57.533 58.200 -0.014 0.000 1.181 170 S CB 0.570 63.868 63.200 0.164 0.000 1.136 170 S HN 0.878 nan 8.310 nan 0.000 0.467 171 M N 1.350 120.707 119.600 -0.405 0.000 2.213 171 M HA -0.113 4.357 4.480 -0.017 0.000 0.263 171 M C 2.259 178.455 176.300 -0.174 0.000 1.062 171 M CA 1.516 56.614 55.300 -0.338 0.000 1.105 171 M CB -0.320 32.065 32.600 -0.358 0.000 1.385 171 M HN 0.752 nan 8.290 nan 0.000 0.417 172 A N -0.071 122.666 122.820 -0.138 0.000 2.067 172 A HA 0.039 4.349 4.320 -0.017 0.000 0.217 172 A C 1.920 179.477 177.584 -0.045 0.000 1.156 172 A CA 0.801 52.788 52.037 -0.083 0.000 0.683 172 A CB -0.529 18.428 19.000 -0.072 0.000 0.808 172 A HN 0.468 nan 8.150 nan 0.000 0.455 173 L N -1.157 120.047 121.223 -0.031 0.000 2.558 173 L HA 0.175 4.505 4.340 -0.017 0.000 0.225 173 L C 1.606 178.469 176.870 -0.012 0.000 1.128 173 L CA 0.476 55.317 54.840 0.002 0.000 0.868 173 L CB -0.337 41.749 42.059 0.045 0.000 1.006 173 L HN 0.520 nan 8.230 nan 0.000 0.454 174 G N 1.252 110.025 108.800 -0.045 0.000 2.249 174 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.273 174 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.273 174 G C -0.042 174.817 174.900 -0.069 0.000 1.036 174 G CA 0.127 45.199 45.100 -0.047 0.000 0.824 174 G HN 0.497 nan 8.290 nan 0.000 0.504 175 E N 0.108 120.244 120.200 -0.107 0.000 2.166 175 E HA 0.494 4.833 4.350 -0.017 0.000 0.275 175 E C -1.136 175.249 176.600 -0.359 0.000 0.941 175 E CA -0.738 55.487 56.400 -0.293 0.000 0.784 175 E CB 1.572 31.158 29.700 -0.190 0.000 1.115 175 E HN 0.144 nan 8.360 nan 0.000 0.399 176 D N 2.906 122.921 120.400 -0.642 0.000 2.375 176 D HA 0.130 4.760 4.640 -0.017 0.000 0.241 176 D C -1.190 174.788 176.300 -0.537 0.000 1.361 176 D CA -0.378 53.410 54.000 -0.353 0.000 0.995 176 D CB 0.213 40.948 40.800 -0.109 0.000 1.312 176 D HN 0.466 nan 8.370 nan 0.000 0.576 177 Y N 1.916 122.100 120.300 -0.194 0.000 2.660 177 Y HA 0.295 4.842 4.550 -0.006 0.000 0.254 177 Y C 2.049 177.718 175.900 -0.385 0.000 1.176 177 Y CA -0.559 57.308 58.100 -0.388 0.000 1.195 177 Y CB 0.611 38.532 38.460 -0.897 0.000 1.190 177 Y HN 0.122 nan 8.280 nan 0.000 0.535 178 R N 0.363 120.751 120.500 -0.186 0.000 2.105 178 R HA -0.174 4.156 4.340 -0.017 0.000 0.239 178 R C 2.337 178.622 176.300 -0.025 0.000 1.135 178 R CA 1.816 57.840 56.100 -0.127 0.000 0.967 178 R CB -0.280 29.865 30.300 -0.258 0.000 0.861 178 R HN 0.358 nan 8.270 nan 0.000 0.442 179 S N 0.630 116.298 115.700 -0.053 0.000 2.453 179 S HA -0.038 4.421 4.470 -0.017 0.000 0.231 179 S C 1.974 176.560 174.600 -0.024 0.000 1.005 179 S CA 0.661 58.838 58.200 -0.038 0.000 0.949 179 S CB -0.233 62.933 63.200 -0.056 0.000 0.774 179 S HN 0.222 nan 8.310 nan 0.000 0.510 180 L N 0.898 122.124 121.223 0.004 0.000 2.109 180 L HA -0.003 4.327 4.340 -0.017 0.000 0.207 180 L C 2.654 179.576 176.870 0.087 0.000 1.086 180 L CA 0.765 55.639 54.840 0.058 0.000 0.760 180 L CB -0.569 41.584 42.059 0.156 0.000 0.910 180 L HN 0.242 nan 8.230 nan 0.000 0.437 181 V N 0.183 120.148 119.914 0.084 0.000 2.358 181 V HA -0.282 3.828 4.120 -0.017 0.000 0.246 181 V C 2.344 178.467 176.094 0.048 0.000 1.047 181 V CA 1.685 64.060 62.300 0.125 0.000 1.035 181 V CB -0.299 31.627 31.823 0.172 0.000 0.658 181 V HN 0.296 nan 8.190 nan 0.000 0.452 182 I N 0.894 121.462 120.570 -0.004 0.000 2.118 182 I HA -0.251 3.909 4.170 -0.017 0.000 0.241 182 I C 2.662 178.758 176.117 -0.035 0.000 1.070 182 I CA 1.971 63.213 61.300 -0.097 0.000 1.327 182 I CB -1.090 36.840 38.000 -0.116 0.000 1.034 182 I HN 0.426 nan 8.210 nan 0.000 0.405 183 G N 1.027 109.799 108.800 -0.048 0.000 2.469 183 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.219 183 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.219 183 G C 1.697 176.599 174.900 0.004 0.000 1.150 183 G CA 0.772 45.831 45.100 -0.068 0.000 0.763 183 G HN 0.301 nan 8.290 nan 0.000 0.561 184 L N -0.238 120.996 121.223 0.018 0.000 2.109 184 L HA -0.045 4.285 4.340 -0.017 0.000 0.207 184 L C 2.899 179.785 176.870 0.027 0.000 1.086 184 L CA 1.373 56.226 54.840 0.022 0.000 0.760 184 L CB -0.356 41.721 42.059 0.030 0.000 0.910 184 L HN 0.281 nan 8.230 nan 0.000 0.437 185 Q N -0.280 119.538 119.800 0.030 0.000 2.079 185 Q HA -0.267 4.062 4.340 -0.017 0.000 0.200 185 Q C 2.158 178.186 176.000 0.046 0.000 0.974 185 Q CA 1.747 57.564 55.803 0.023 0.000 0.840 185 Q CB -0.539 28.196 28.738 -0.004 0.000 0.898 185 Q HN 0.480 nan 8.270 nan 0.000 0.430 186 Y N -0.240 120.019 120.300 -0.069 0.000 2.151 186 Y HA -0.144 4.397 4.550 -0.016 0.000 0.284 186 Y C 1.914 177.787 175.900 -0.044 0.000 1.166 186 Y CA 1.869 59.930 58.100 -0.066 0.000 1.163 186 Y CB -0.441 37.966 38.460 -0.088 0.000 0.974 186 Y HN 0.285 nan 8.280 nan 0.000 0.511 187 G N -1.251 107.650 108.800 0.169 0.000 2.679 187 G HA2 0.143 4.093 3.960 -0.017 0.000 0.212 187 G HA3 0.143 4.093 3.960 -0.017 0.000 0.212 187 G C 1.266 176.193 174.900 0.045 0.000 1.137 187 G CA 0.457 45.621 45.100 0.108 0.000 0.787 187 G HN 0.867 nan 8.290 nan 0.000 0.534 188 G N -0.678 108.129 108.800 0.011 0.000 2.147 188 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.244 188 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.244 188 G C 0.259 175.150 174.900 -0.014 0.000 1.005 188 G CA -0.139 44.955 45.100 -0.010 0.000 0.713 188 G HN 0.300 nan 8.290 nan 0.000 0.515 189 L N 1.640 122.849 121.223 -0.023 0.000 2.410 189 L HA 0.317 4.647 4.340 -0.017 0.000 0.273 189 L C -1.130 175.653 176.870 -0.145 0.000 1.152 189 L CA -1.002 53.799 54.840 -0.066 0.000 0.855 189 L CB 0.223 42.241 42.059 -0.068 0.000 1.129 189 L HN 0.099 nan 8.230 nan 0.000 0.463 190 P HA 0.450 nan 4.420 nan 0.000 0.278 190 P C -1.085 175.634 177.300 -0.967 0.000 1.238 190 P CA -0.389 62.476 63.100 -0.392 0.000 0.794 190 P CB 1.801 33.388 31.700 -0.188 0.000 0.955 191 A N 1.611 123.915 122.820 -0.861 0.000 2.610 191 A HA 0.614 4.924 4.320 -0.017 0.000 0.291 191 A C -1.581 175.839 177.584 -0.273 0.000 1.086 191 A CA -0.569 50.987 52.037 -0.802 0.000 0.677 191 A CB 1.310 20.107 19.000 -0.338 0.000 1.278 191 A HN 0.260 nan 8.150 nan 0.000 0.414 192 V N 2.486 122.391 119.914 -0.016 0.000 2.407 192 V HA 0.333 4.443 4.120 -0.017 0.000 0.291 192 V C -0.272 175.839 176.094 0.028 0.000 1.018 192 V CA -0.939 61.421 62.300 0.100 0.000 0.842 192 V CB 1.426 33.374 31.823 0.208 0.000 0.996 192 V HN 0.861 nan 8.190 nan 0.000 0.426 193 N N 2.034 120.748 118.700 0.023 0.000 2.317 193 N HA 0.146 4.876 4.740 -0.017 0.000 0.245 193 N C 0.560 176.101 175.510 0.050 0.000 1.294 193 N CA 0.006 53.087 53.050 0.052 0.000 0.924 193 N CB 0.603 39.119 38.487 0.048 0.000 1.186 193 N HN 0.844 nan 8.380 nan 0.000 0.495 194 S N -0.065 115.688 115.700 0.089 0.000 2.558 194 S HA -0.029 4.431 4.470 -0.017 0.000 0.293 194 S C 1.683 176.352 174.600 0.115 0.000 1.292 194 S CA -0.326 57.929 58.200 0.092 0.000 1.063 194 S CB -0.024 63.276 63.200 0.165 0.000 0.831 194 S HN 0.449 nan 8.310 nan 0.000 0.499 195 L N 2.031 123.300 121.223 0.077 0.000 2.187 195 L HA -0.111 4.218 4.340 -0.017 0.000 0.213 195 L C 2.294 179.254 176.870 0.151 0.000 1.100 195 L CA 1.685 56.583 54.840 0.098 0.000 0.765 195 L CB -0.758 41.333 42.059 0.052 0.000 0.904 195 L HN 0.880 nan 8.230 nan 0.000 0.437 196 Y N 1.005 121.344 120.300 0.066 0.000 2.128 196 Y HA -0.356 4.185 4.550 -0.015 0.000 0.284 196 Y C 2.960 178.941 175.900 0.136 0.000 1.154 196 Y CA 1.914 60.066 58.100 0.087 0.000 1.149 196 Y CB -0.273 38.237 38.460 0.083 0.000 0.976 196 Y HN 0.292 nan 8.280 nan 0.000 0.505 197 S N -1.265 114.566 115.700 0.219 0.000 2.387 197 S HA -0.148 4.311 4.470 -0.017 0.000 0.226 197 S C 2.024 176.753 174.600 0.216 0.000 1.026 197 S CA 1.233 59.578 58.200 0.242 0.000 0.972 197 S CB -1.134 62.328 63.200 0.437 0.000 0.814 197 S HN 0.236 nan 8.310 nan 0.000 0.477 198 V N 0.998 121.023 119.914 0.185 0.000 2.287 198 V HA -0.183 3.926 4.120 -0.017 0.000 0.248 198 V C 2.297 178.505 176.094 0.190 0.000 1.053 198 V CA 2.250 64.667 62.300 0.195 0.000 1.027 198 V CB -1.065 30.860 31.823 0.170 0.000 0.646 198 V HN 0.634 nan 8.190 nan 0.000 0.447 199 Y N 1.345 121.626 120.300 -0.032 0.000 2.181 199 Y HA -0.202 4.337 4.550 -0.018 0.000 0.288 199 Y C 2.521 178.298 175.900 -0.206 0.000 1.146 199 Y CA 1.982 60.011 58.100 -0.117 0.000 1.164 199 Y CB -0.363 37.994 38.460 -0.171 0.000 0.982 199 Y HN 0.271 nan 8.280 nan 0.000 0.515 200 N N -0.561 117.961 118.700 -0.296 0.000 2.381 200 N HA -0.176 4.554 4.740 -0.017 0.000 0.182 200 N C 1.374 176.660 175.510 -0.374 0.000 1.025 200 N CA 1.021 53.721 53.050 -0.583 0.000 0.888 200 N CB -0.407 37.277 38.487 -1.339 0.000 0.965 200 N HN 0.341 nan 8.380 nan 0.000 0.438 201 F N 0.692 120.527 119.950 -0.192 0.000 2.699 201 F HA -0.018 4.498 4.527 -0.018 0.000 0.298 201 F C 1.823 177.707 175.800 0.139 0.000 1.154 201 F CA 0.326 58.388 58.000 0.104 0.000 1.457 201 F CB -0.034 39.089 39.000 0.205 0.000 1.106 201 F HN 0.033 nan 8.300 nan 0.000 0.585 202 C N -0.331 118.995 119.300 0.044 0.000 2.536 202 C HA 0.144 4.594 4.460 -0.017 0.000 0.285 202 C C 1.116 175.831 174.990 -0.457 0.000 1.371 202 C CA 0.061 58.993 59.018 -0.143 0.000 1.675 202 C CB -2.043 25.536 27.740 -0.268 0.000 1.689 202 C HN 0.251 nan 8.230 nan 0.000 0.589 203 S N -0.291 115.328 115.700 -0.134 0.000 2.775 203 S HA 0.283 4.743 4.470 -0.017 0.000 0.277 203 S C 0.689 175.476 174.600 0.312 0.000 1.156 203 S CA -0.624 57.617 58.200 0.069 0.000 1.081 203 S CB 0.385 63.603 63.200 0.031 0.000 1.054 203 S HN 0.413 nan 8.310 nan 0.000 0.482 204 K N 3.909 124.648 120.400 0.565 0.000 2.020 204 K HA -0.065 4.245 4.320 -0.017 0.000 0.212 204 K C -0.909 175.814 176.600 0.204 0.000 1.050 204 K CA 1.801 58.287 56.287 0.332 0.000 0.929 204 K CB -0.734 31.910 32.500 0.241 0.000 0.714 204 K HN 0.530 nan 8.250 nan 0.000 0.443 205 P HA -0.212 nan 4.420 nan 0.000 0.221 205 P C 1.050 178.313 177.300 -0.062 0.000 1.150 205 P CA 1.083 64.148 63.100 -0.060 0.000 0.800 205 P CB -0.239 31.277 31.700 -0.306 0.000 0.787 206 W N 1.157 122.340 121.300 -0.196 0.000 2.355 206 W HA -0.153 4.500 4.660 -0.011 0.000 0.309 206 W C 1.681 178.188 176.519 -0.021 0.000 1.206 206 W CA 0.933 58.193 57.345 -0.142 0.000 1.284 206 W CB -0.487 28.884 29.460 -0.149 0.000 1.145 206 W HN -0.250 nan 8.180 nan 0.000 0.502 207 V N 0.717 120.653 119.914 0.036 0.000 2.343 207 V HA -0.339 3.770 4.120 -0.017 0.000 0.247 207 V C 2.015 178.035 176.094 -0.123 0.000 1.051 207 V CA 2.113 64.345 62.300 -0.112 0.000 1.036 207 V CB -1.392 30.263 31.823 -0.279 0.000 0.654 207 V HN 0.101 nan 8.190 nan 0.000 0.451 208 F N 1.871 121.736 119.950 -0.142 0.000 2.154 208 F HA -0.265 4.252 4.527 -0.016 0.000 0.301 208 F C 2.777 178.464 175.800 -0.187 0.000 1.087 208 F CA 1.778 59.703 58.000 -0.125 0.000 1.274 208 F CB -0.279 38.670 39.000 -0.085 0.000 1.009 208 F HN 0.287 nan 8.300 nan 0.000 0.485 209 S N -0.715 114.916 115.700 -0.116 0.000 2.400 209 S HA -0.247 4.213 4.470 -0.017 0.000 0.232 209 S C 1.878 176.290 174.600 -0.313 0.000 1.025 209 S CA 1.130 59.184 58.200 -0.245 0.000 0.993 209 S CB -0.539 62.415 63.200 -0.410 0.000 0.808 209 S HN 0.454 nan 8.310 nan 0.000 0.478 210 Q N 1.227 120.796 119.800 -0.385 0.000 2.123 210 Q HA 0.163 4.493 4.340 -0.017 0.000 0.199 210 Q C 2.392 178.204 176.000 -0.314 0.000 0.966 210 Q CA 1.005 56.569 55.803 -0.398 0.000 0.845 210 Q CB -0.609 27.797 28.738 -0.553 0.000 0.907 210 Q HN 0.595 nan 8.270 nan 0.000 0.439 211 L N 0.164 121.199 121.223 -0.314 0.000 2.083 211 L HA -0.166 4.164 4.340 -0.017 0.000 0.209 211 L C 2.359 179.116 176.870 -0.189 0.000 1.083 211 L CA 0.913 55.594 54.840 -0.265 0.000 0.752 211 L CB -0.509 41.276 42.059 -0.458 0.000 0.899 211 L HN 0.167 nan 8.230 nan 0.000 0.433 212 I N -0.251 120.197 120.570 -0.202 0.000 2.361 212 I HA -0.272 3.888 4.170 -0.017 0.000 0.251 212 I C 2.506 178.650 176.117 0.044 0.000 1.133 212 I CA 1.259 62.546 61.300 -0.022 0.000 1.413 212 I CB -0.274 37.715 38.000 -0.018 0.000 1.073 212 I HN 0.238 nan 8.210 nan 0.000 0.424 213 K N 0.914 121.267 120.400 -0.077 0.000 2.057 213 K HA -0.119 4.191 4.320 -0.017 0.000 0.207 213 K C 2.097 178.637 176.600 -0.099 0.000 1.049 213 K CA 1.389 57.638 56.287 -0.063 0.000 0.931 213 K CB -0.200 32.220 32.500 -0.133 0.000 0.714 213 K HN 0.272 nan 8.250 nan 0.000 0.440 214 I N 0.500 120.929 120.570 -0.234 0.000 2.226 214 I HA -0.279 3.881 4.170 -0.017 0.000 0.245 214 I C 2.306 178.204 176.117 -0.366 0.000 1.100 214 I CA 1.135 62.172 61.300 -0.438 0.000 1.374 214 I CB -0.285 37.203 38.000 -0.854 0.000 1.057 214 I HN 0.051 nan 8.210 nan 0.000 0.413 215 F N 1.345 121.112 119.950 -0.305 0.000 2.102 215 F HA -0.303 4.214 4.527 -0.016 0.000 0.298 215 F C 2.674 178.486 175.800 0.020 0.000 1.105 215 F CA 2.204 60.199 58.000 -0.009 0.000 1.239 215 F CB -0.563 38.504 39.000 0.111 0.000 0.991 215 F HN 0.103 nan 8.300 nan 0.000 0.474 216 H N -0.680 118.309 119.070 -0.134 0.000 2.387 216 H HA -0.109 4.437 4.556 -0.017 0.000 0.299 216 H C 2.478 177.679 175.328 -0.212 0.000 1.090 216 H CA 1.885 57.809 56.048 -0.207 0.000 1.332 216 H CB -0.598 29.119 29.762 -0.076 0.000 1.386 216 H HN 0.348 nan 8.280 nan 0.000 0.516 217 S N -1.064 114.475 115.700 -0.269 0.000 2.345 217 S HA 0.004 4.464 4.470 -0.017 0.000 0.219 217 S C 2.108 176.564 174.600 -0.239 0.000 1.031 217 S CA 1.117 59.142 58.200 -0.292 0.000 0.984 217 S CB -0.212 62.860 63.200 -0.213 0.000 0.874 217 S HN 0.465 nan 8.310 nan 0.000 0.451 218 L N 0.539 121.641 121.223 -0.201 0.000 2.416 218 L HA 0.310 4.640 4.340 -0.017 0.000 0.216 218 L C 1.288 178.097 176.870 -0.101 0.000 1.098 218 L CA 0.302 55.074 54.840 -0.113 0.000 0.840 218 L CB -0.697 41.337 42.059 -0.041 0.000 0.981 218 L HN 0.598 nan 8.230 nan 0.000 0.462 219 G N 0.489 109.160 108.800 -0.215 0.000 2.781 219 G HA2 -0.183 3.766 3.960 -0.017 0.000 0.683 219 G HA3 -0.183 3.766 3.960 -0.017 0.000 0.683 219 G C -2.225 172.607 174.900 -0.113 0.000 1.390 219 G CA -0.312 44.620 45.100 -0.279 0.000 0.850 219 G HN 0.015 nan 8.290 nan 0.000 0.557 220 P HA 0.087 nan 4.420 nan 0.000 0.225 220 P C 1.583 178.956 177.300 0.121 0.000 1.156 220 P CA 2.313 65.522 63.100 0.181 0.000 0.787 220 P CB -0.096 31.718 31.700 0.191 0.000 0.802 221 E N 1.982 122.226 120.200 0.073 0.000 2.015 221 E HA -0.164 4.175 4.350 -0.017 0.000 0.191 221 E C 1.983 178.669 176.600 0.143 0.000 0.991 221 E CA 1.420 57.864 56.400 0.074 0.000 0.802 221 E CB -1.202 28.520 29.700 0.038 0.000 0.759 221 E HN 0.355 nan 8.360 nan 0.000 0.447 222 K N -2.231 118.270 120.400 0.168 0.000 2.228 222 K HA 0.165 4.475 4.320 -0.017 0.000 0.202 222 K C -0.205 176.692 176.600 0.496 0.000 1.051 222 K CA 0.558 57.010 56.287 0.274 0.000 0.960 222 K CB 0.277 32.894 32.500 0.195 0.000 0.743 222 K HN 0.340 nan 8.250 nan 0.000 0.458 223 F N 2.038 122.097 119.950 0.182 0.000 2.931 223 F HA 0.222 4.738 4.527 -0.018 0.000 0.375 223 F C -2.640 173.196 175.800 0.060 0.000 1.243 223 F CA -2.501 55.539 58.000 0.068 0.000 1.206 223 F CB 1.545 40.594 39.000 0.081 0.000 1.643 223 F HN -0.197 nan 8.300 nan 0.000 0.593 224 P HA 0.088 nan 4.420 nan 0.000 0.230 224 P C -0.216 176.900 177.300 -0.305 0.000 1.791 224 P CA -0.063 62.941 63.100 -0.160 0.000 1.020 224 P CB 0.332 31.892 31.700 -0.234 0.000 1.977 225 L N 3.061 124.118 121.223 -0.277 0.000 2.455 225 L HA 0.075 4.405 4.340 -0.017 0.000 0.272 225 L C 0.424 177.122 176.870 -0.287 0.000 1.174 225 L CA -0.087 54.499 54.840 -0.422 0.000 0.869 225 L CB 0.758 42.467 42.059 -0.584 0.000 1.130 225 L HN -0.010 nan 8.230 nan 0.000 0.474 226 V N 5.652 125.519 119.914 -0.079 0.000 2.673 226 V HA 0.004 4.113 4.120 -0.017 0.000 0.303 226 V C 0.532 176.611 176.094 -0.024 0.000 1.046 226 V CA -0.121 62.200 62.300 0.036 0.000 1.126 226 V CB 0.458 32.323 31.823 0.071 0.000 0.934 226 V HN 0.883 nan 8.190 nan 0.000 0.487 227 E N 5.886 126.061 120.200 -0.042 0.000 1.775 227 E HA 0.125 4.465 4.350 -0.017 0.000 0.266 227 E C -0.034 176.537 176.600 -0.049 0.000 1.191 227 E CA 0.055 56.419 56.400 -0.059 0.000 1.048 227 E CB 0.288 29.966 29.700 -0.036 0.000 1.081 227 E HN 0.666 nan 8.360 nan 0.000 0.434 228 Q N 1.492 121.267 119.800 -0.041 0.000 2.260 228 Q HA 0.225 4.555 4.340 -0.017 0.000 0.242 228 Q C -0.627 175.312 176.000 -0.102 0.000 0.932 228 Q CA -0.143 55.598 55.803 -0.103 0.000 0.891 228 Q CB 1.176 29.745 28.738 -0.282 0.000 1.222 228 Q HN 0.217 nan 8.270 nan 0.000 0.453 229 T N 2.864 117.343 114.554 -0.126 0.000 2.829 229 T HA 0.428 4.768 4.350 -0.017 0.000 0.280 229 T C -1.343 173.182 174.700 -0.291 0.000 0.999 229 T CA -0.396 61.566 62.100 -0.231 0.000 0.983 229 T CB 0.542 69.238 68.868 -0.287 0.000 0.968 229 T HN 0.447 nan 8.240 nan 0.000 0.446 230 F N 3.379 123.034 119.950 -0.492 0.000 2.436 230 F HA 0.717 5.232 4.527 -0.020 0.000 0.340 230 F C -1.733 173.741 175.800 -0.543 0.000 1.113 230 F CA -1.453 56.320 58.000 -0.379 0.000 1.022 230 F CB 0.644 39.511 39.000 -0.222 0.000 1.128 230 F HN 0.435 nan 8.300 nan 0.000 0.466 231 F N 7.258 126.725 119.950 -0.805 0.000 2.477 231 F HA 0.414 4.930 4.527 -0.020 0.000 0.335 231 F C -1.892 173.381 175.800 -0.879 0.000 1.130 231 F CA -2.172 55.465 58.000 -0.605 0.000 0.948 231 F CB 1.444 40.287 39.000 -0.262 0.000 1.154 231 F HN 0.335 nan 8.300 nan 0.000 0.439 232 P HA -0.071 nan 4.420 nan 0.000 0.220 232 P C -0.686 176.632 177.300 0.031 0.000 1.148 232 P CA 1.279 64.313 63.100 -0.110 0.000 0.803 232 P CB 0.155 31.922 31.700 0.110 0.000 0.782 233 N N -3.411 115.291 118.700 0.003 0.000 3.277 233 N HA 0.063 4.793 4.740 -0.017 0.000 0.278 233 N C 0.587 176.071 175.510 -0.043 0.000 1.544 233 N CA -0.791 52.266 53.050 0.012 0.000 0.869 233 N CB -0.432 38.060 38.487 0.009 0.000 1.584 233 N HN -0.077 nan 8.380 nan 0.000 0.564 234 H N -1.484 117.540 119.070 -0.077 0.000 2.521 234 H HA 0.262 4.806 4.556 -0.021 0.000 0.286 234 H C 0.833 176.081 175.328 -0.135 0.000 1.034 234 H CA 0.984 56.947 56.048 -0.142 0.000 1.278 234 H CB 0.161 29.842 29.762 -0.134 0.000 1.386 234 H HN 0.460 nan 8.280 nan 0.000 0.567 235 K N 0.547 120.520 120.400 -0.711 0.000 2.032 235 K HA -0.065 4.244 4.320 -0.017 0.000 0.209 235 K C -0.480 175.999 176.600 -0.200 0.000 1.048 235 K CA 1.580 57.560 56.287 -0.512 0.000 0.927 235 K CB -0.770 31.485 32.500 -0.409 0.000 0.712 235 K HN 0.462 nan 8.250 nan 0.000 0.441 236 P HA 0.001 nan 4.420 nan 0.000 0.245 236 P C -0.095 177.148 177.300 -0.096 0.000 1.212 236 P CA 0.556 63.659 63.100 0.006 0.000 0.774 236 P CB 0.051 31.865 31.700 0.189 0.000 0.999 237 M N -0.080 119.293 119.600 -0.379 0.000 2.220 237 M HA 0.067 4.537 4.480 -0.017 0.000 0.343 237 M C 0.656 176.928 176.300 -0.047 0.000 1.470 237 M CA 0.072 55.070 55.300 -0.503 0.000 1.161 237 M CB 1.050 33.282 32.600 -0.612 0.000 1.737 237 M HN -0.239 nan 8.290 nan 0.000 0.464 238 V N 0.927 120.894 119.914 0.089 0.000 2.948 238 V HA 0.195 4.305 4.120 -0.017 0.000 0.234 238 V C 0.697 176.908 176.094 0.194 0.000 1.205 238 V CA 0.773 63.158 62.300 0.141 0.000 1.234 238 V CB 1.269 33.133 31.823 0.069 0.000 1.020 238 V HN 0.875 nan 8.190 nan 0.000 0.491 239 T N -1.459 113.090 114.554 -0.008 0.000 2.618 239 T HA 0.784 5.124 4.350 -0.017 0.000 0.293 239 T C -1.841 172.517 174.700 -0.570 0.000 1.093 239 T CA 0.200 62.103 62.100 -0.327 0.000 1.061 239 T CB 1.741 70.560 68.868 -0.081 0.000 1.498 239 T HN 0.501 nan 8.240 nan 0.000 0.494 240 A N 0.905 123.344 122.820 -0.635 0.000 2.454 240 A HA 0.771 5.081 4.320 -0.017 0.000 0.302 240 A C -2.213 175.110 177.584 -0.434 0.000 1.079 240 A CA -1.373 50.299 52.037 -0.608 0.000 0.731 240 A CB 1.128 19.529 19.000 -0.998 0.000 1.299 240 A HN 0.629 nan 8.150 nan 0.000 0.413 241 P HA -0.005 nan 4.420 nan 0.000 0.221 241 P C -0.027 177.214 177.300 -0.098 0.000 1.150 241 P CA 1.553 64.576 63.100 -0.129 0.000 0.800 241 P CB 0.019 31.679 31.700 -0.068 0.000 0.787 242 H N -1.784 117.072 119.070 -0.357 0.000 2.966 242 H HA 0.483 5.029 4.556 -0.017 0.000 0.347 242 H C -1.423 173.627 175.328 -0.463 0.000 1.048 242 H CA -0.807 55.079 56.048 -0.269 0.000 1.295 242 H CB 0.422 30.088 29.762 -0.160 0.000 1.744 242 H HN -0.294 nan 8.280 nan 0.000 0.513 243 F N 5.041 124.669 119.950 -0.538 0.000 2.458 243 F HA 0.473 4.989 4.527 -0.018 0.000 0.330 243 F C -1.814 173.627 175.800 -0.597 0.000 1.082 243 F CA -2.027 55.709 58.000 -0.440 0.000 0.995 243 F CB 1.284 40.126 39.000 -0.263 0.000 1.170 243 F HN 0.490 nan 8.300 nan 0.000 0.478 244 P HA 0.266 nan 4.420 nan 0.000 0.274 244 P C -1.120 176.178 177.300 -0.002 0.000 1.237 244 P CA -0.325 62.773 63.100 -0.004 0.000 0.793 244 P CB 1.538 33.120 31.700 -0.196 0.000 0.977 245 V N 1.887 121.818 119.914 0.028 0.000 2.769 245 V HA 0.346 4.456 4.120 -0.017 0.000 0.312 245 V C -0.756 175.354 176.094 0.027 0.000 1.061 245 V CA -0.973 61.325 62.300 -0.003 0.000 0.931 245 V CB 2.468 34.205 31.823 -0.144 0.000 1.010 245 V HN 0.201 nan 8.190 nan 0.000 0.433 246 V N 6.591 126.536 119.914 0.051 0.000 2.350 246 V HA 0.404 4.514 4.120 -0.017 0.000 0.276 246 V C -0.079 176.089 176.094 0.124 0.000 1.028 246 V CA -0.473 61.869 62.300 0.069 0.000 0.860 246 V CB 1.448 33.345 31.823 0.123 0.000 0.990 246 V HN 0.604 nan 8.190 nan 0.000 0.453 247 V N 6.006 126.004 119.914 0.139 0.000 2.439 247 V HA 0.420 4.530 4.120 -0.017 0.000 0.282 247 V C 0.115 176.281 176.094 0.119 0.000 1.039 247 V CA -0.698 61.681 62.300 0.131 0.000 0.913 247 V CB 1.423 33.295 31.823 0.083 0.000 0.983 247 V HN 0.823 nan 8.190 nan 0.000 0.460 248 K N 4.727 125.189 120.400 0.102 0.000 2.450 248 K HA 0.531 4.841 4.320 -0.017 0.000 0.257 248 K C -1.204 175.439 176.600 0.071 0.000 0.953 248 K CA -0.777 55.559 56.287 0.083 0.000 0.844 248 K CB 2.160 34.705 32.500 0.074 0.000 1.103 248 K HN 0.434 nan 8.250 nan 0.000 0.429 249 L N 2.883 124.123 121.223 0.028 0.000 2.292 249 L HA 0.435 4.765 4.340 -0.017 0.000 0.284 249 L C 0.806 177.655 176.870 -0.035 0.000 1.065 249 L CA 1.206 56.043 54.840 -0.005 0.000 0.806 249 L CB 0.744 42.774 42.059 -0.050 0.000 1.175 249 L HN 0.913 nan 8.230 nan 0.000 0.431 250 G N 3.616 112.374 108.800 -0.070 0.000 2.594 250 G HA2 -0.374 3.575 3.960 -0.017 0.000 0.297 250 G HA3 -0.374 3.575 3.960 -0.017 0.000 0.297 250 G C -0.427 174.496 174.900 0.038 0.000 1.273 250 G CA 0.733 45.675 45.100 -0.264 0.000 0.974 250 G HN 1.189 nan 8.290 nan 0.000 0.552 251 H N 0.361 119.320 119.070 -0.186 0.000 2.866 251 H HA 0.692 5.236 4.556 -0.019 0.000 0.287 251 H C 0.089 175.158 175.328 -0.430 0.000 1.106 251 H CA 0.754 56.689 56.048 -0.189 0.000 1.396 251 H CB 0.359 30.073 29.762 -0.080 0.000 1.469 251 H HN 1.204 nan 8.280 nan 0.000 0.500 252 A N 4.376 126.764 122.820 -0.720 0.000 2.609 252 A HA 0.569 4.879 4.320 -0.017 0.000 0.291 252 A C -1.499 175.625 177.584 -0.767 0.000 1.096 252 A CA -0.789 50.873 52.037 -0.624 0.000 0.684 252 A CB 1.511 20.334 19.000 -0.295 0.000 1.282 252 A HN 0.740 nan 8.150 nan 0.000 0.412 253 H N -0.591 118.358 119.070 -0.202 0.000 2.908 253 H HA 0.660 5.205 4.556 -0.018 0.000 0.350 253 H C 0.487 175.770 175.328 -0.074 0.000 1.217 253 H CA 0.002 55.953 56.048 -0.162 0.000 1.168 253 H CB 1.741 31.380 29.762 -0.206 0.000 1.891 253 H HN 1.906 nan 8.280 nan 0.000 0.566 254 A N -0.034 122.852 122.820 0.109 0.000 2.745 254 A HA -0.160 4.149 4.320 -0.017 0.000 0.296 254 A C 1.577 179.152 177.584 -0.014 0.000 1.500 254 A CA 1.898 53.965 52.037 0.050 0.000 0.766 254 A CB -2.187 16.852 19.000 0.065 0.000 1.030 254 A HN 1.828 nan 8.150 nan 0.000 0.489 255 G N -2.986 105.787 108.800 -0.045 0.000 2.179 255 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.260 255 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.260 255 G C 0.155 175.010 174.900 -0.076 0.000 0.977 255 G CA 0.718 45.758 45.100 -0.099 0.000 0.641 255 G HN 1.234 nan 8.290 nan 0.000 0.533 256 M N 0.508 120.074 119.600 -0.057 0.000 2.228 256 M HA 0.446 4.915 4.480 -0.017 0.000 0.351 256 M C 1.642 177.907 176.300 -0.059 0.000 1.233 256 M CA 1.053 56.321 55.300 -0.055 0.000 1.129 256 M CB 0.187 32.753 32.600 -0.055 0.000 1.604 256 M HN 1.368 nan 8.290 nan 0.000 0.457 257 G N 3.171 111.948 108.800 -0.039 0.000 2.168 257 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.257 257 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.257 257 G C -0.032 174.878 174.900 0.017 0.000 0.997 257 G CA 0.221 45.304 45.100 -0.028 0.000 0.708 257 G HN 0.652 nan 8.290 nan 0.000 0.520 258 K N 0.110 120.542 120.400 0.053 0.000 2.358 258 K HA 0.704 5.014 4.320 -0.017 0.000 0.260 258 K C -0.092 176.673 176.600 0.275 0.000 0.956 258 K CA -0.628 55.754 56.287 0.158 0.000 0.834 258 K CB 1.766 34.353 32.500 0.145 0.000 1.102 258 K HN 0.241 nan 8.250 nan 0.000 0.431 259 I N 2.495 123.246 120.570 0.302 0.000 2.478 259 I HA 0.244 4.404 4.170 -0.017 0.000 0.287 259 I C -0.485 175.734 176.117 0.171 0.000 1.042 259 I CA -0.939 60.517 61.300 0.260 0.000 1.067 259 I CB 1.962 40.025 38.000 0.106 0.000 1.233 259 I HN 0.483 nan 8.210 nan 0.000 0.431 260 K N 6.132 126.568 120.400 0.060 0.000 2.316 260 K HA 0.485 4.795 4.320 -0.017 0.000 0.289 260 K C -1.211 175.281 176.600 -0.179 0.000 1.070 260 K CA -0.284 55.784 56.287 -0.365 0.000 0.928 260 K CB 0.997 32.885 32.500 -1.019 0.000 1.039 260 K HN 0.458 nan 8.250 nan 0.000 0.480 261 V N 5.008 124.876 119.914 -0.076 0.000 2.384 261 V HA 0.131 4.241 4.120 -0.017 0.000 0.287 261 V C 0.662 176.792 176.094 0.060 0.000 1.020 261 V CA -0.625 61.704 62.300 0.049 0.000 0.850 261 V CB 1.438 33.410 31.823 0.247 0.000 0.987 261 V HN 0.851 nan 8.190 nan 0.000 0.436 262 E N 3.304 123.471 120.200 -0.056 0.000 2.230 262 E HA 0.035 4.375 4.350 -0.017 0.000 0.192 262 E C 0.255 176.714 176.600 -0.235 0.000 0.987 262 E CA 0.657 56.987 56.400 -0.117 0.000 0.841 262 E CB 0.293 29.903 29.700 -0.149 0.000 0.783 262 E HN 0.954 nan 8.360 nan 0.000 0.481 263 N N -1.710 116.703 118.700 -0.477 0.000 2.927 263 N HA -0.005 4.724 4.740 -0.017 0.000 0.248 263 N C 0.214 175.065 175.510 -1.099 0.000 1.443 263 N CA -0.535 51.926 53.050 -0.982 0.000 0.870 263 N CB 0.715 38.913 38.487 -0.483 0.000 1.444 263 N HN -0.340 nan 8.380 nan 0.000 0.519 264 Q N 0.152 119.312 119.800 -1.066 0.000 2.084 264 Q HA 0.114 4.444 4.340 -0.017 0.000 0.202 264 Q C 1.160 177.089 176.000 -0.118 0.000 0.978 264 Q CA 1.774 57.318 55.803 -0.431 0.000 0.844 264 Q CB -0.442 28.165 28.738 -0.217 0.000 0.898 264 Q HN 0.727 nan 8.270 nan 0.000 0.426 265 L N 0.253 121.385 121.223 -0.153 0.000 2.046 265 L HA -0.208 4.122 4.340 -0.017 0.000 0.208 265 L C 1.815 178.654 176.870 -0.052 0.000 1.077 265 L CA 1.495 56.289 54.840 -0.078 0.000 0.747 265 L CB -0.492 41.514 42.059 -0.089 0.000 0.896 265 L HN 0.265 nan 8.230 nan 0.000 0.432 266 D N -0.513 119.840 120.400 -0.078 0.000 2.123 266 D HA -0.188 4.441 4.640 -0.017 0.000 0.200 266 D C 1.892 178.198 176.300 0.010 0.000 0.976 266 D CA 0.956 54.928 54.000 -0.046 0.000 0.831 266 D CB -0.233 40.528 40.800 -0.065 0.000 0.974 266 D HN 0.159 nan 8.370 nan 0.000 0.469 267 F N 1.776 121.679 119.950 -0.077 0.000 2.120 267 F HA -0.248 4.270 4.527 -0.014 0.000 0.300 267 F C 2.321 178.109 175.800 -0.019 0.000 1.095 267 F CA 1.630 59.637 58.000 0.010 0.000 1.249 267 F CB -0.106 38.982 39.000 0.147 0.000 0.995 267 F HN -0.064 nan 8.300 nan 0.000 0.480 268 Q N -0.206 119.649 119.800 0.092 0.000 2.061 268 Q HA -0.245 4.085 4.340 -0.017 0.000 0.204 268 Q C 1.838 177.777 176.000 -0.101 0.000 0.984 268 Q CA 1.871 57.671 55.803 -0.004 0.000 0.846 268 Q CB -0.372 28.383 28.738 0.029 0.000 0.902 268 Q HN 0.412 nan 8.270 nan 0.000 0.421 269 D N 0.328 120.674 120.400 -0.090 0.000 2.117 269 D HA -0.126 4.504 4.640 -0.017 0.000 0.197 269 D C 1.809 178.019 176.300 -0.149 0.000 0.987 269 D CA 0.788 54.727 54.000 -0.103 0.000 0.829 269 D CB -0.107 40.647 40.800 -0.078 0.000 0.961 269 D HN 0.148 nan 8.370 nan 0.000 0.460 270 I N 1.045 121.498 120.570 -0.195 0.000 2.208 270 I HA -0.218 3.941 4.170 -0.017 0.000 0.245 270 I C 2.200 178.138 176.117 -0.299 0.000 1.097 270 I CA 1.203 62.360 61.300 -0.238 0.000 1.363 270 I CB -1.305 36.534 38.000 -0.268 0.000 1.051 270 I HN 0.025 nan 8.210 nan 0.000 0.413 271 T N 1.015 115.324 114.554 -0.409 0.000 2.699 271 T HA -0.166 4.174 4.350 -0.017 0.000 0.268 271 T C 2.025 176.594 174.700 -0.218 0.000 1.036 271 T CA 2.021 63.916 62.100 -0.343 0.000 1.147 271 T CB -0.298 68.365 68.868 -0.343 0.000 0.862 271 T HN 0.565 nan 8.240 nan 0.000 0.446 272 S N 1.405 116.990 115.700 -0.192 0.000 2.423 272 S HA -0.073 4.387 4.470 -0.017 0.000 0.231 272 S C 2.223 176.701 174.600 -0.202 0.000 1.014 272 S CA 1.090 59.177 58.200 -0.188 0.000 0.965 272 S CB -0.633 62.487 63.200 -0.133 0.000 0.785 272 S HN 0.512 nan 8.310 nan 0.000 0.495 273 V N -1.149 118.659 119.914 -0.176 0.000 2.992 273 V HA 0.199 4.309 4.120 -0.017 0.000 0.250 273 V C 2.154 178.154 176.094 -0.156 0.000 1.090 273 V CA 0.703 62.913 62.300 -0.151 0.000 1.101 273 V CB -0.845 30.909 31.823 -0.116 0.000 0.743 273 V HN 0.310 nan 8.190 nan 0.000 0.468 274 V N 1.752 121.566 119.914 -0.167 0.000 2.324 274 V HA -0.284 3.826 4.120 -0.017 0.000 0.250 274 V C 3.187 179.192 176.094 -0.148 0.000 1.060 274 V CA 2.561 64.776 62.300 -0.142 0.000 1.042 274 V CB -1.379 30.361 31.823 -0.138 0.000 0.650 274 V HN 0.689 nan 8.190 nan 0.000 0.450 275 A N -0.823 121.842 122.820 -0.259 0.000 1.978 275 A HA -0.243 4.067 4.320 -0.017 0.000 0.220 275 A C 2.166 179.618 177.584 -0.220 0.000 1.170 275 A CA 2.060 53.856 52.037 -0.401 0.000 0.636 275 A CB -0.419 18.001 19.000 -0.967 0.000 0.810 275 A HN 0.443 nan 8.150 nan 0.000 0.448 276 M N -0.759 118.733 119.600 -0.180 0.000 2.254 276 M HA 0.030 4.499 4.480 -0.017 0.000 0.265 276 M C 2.339 178.581 176.300 -0.097 0.000 1.066 276 M CA 1.230 56.455 55.300 -0.125 0.000 1.123 276 M CB -1.434 31.099 32.600 -0.110 0.000 1.388 276 M HN 0.465 nan 8.290 nan 0.000 0.425 277 A N 0.194 122.954 122.820 -0.101 0.000 2.172 277 A HA -0.089 4.221 4.320 -0.017 0.000 0.216 277 A C 1.019 178.551 177.584 -0.088 0.000 1.154 277 A CA 0.574 52.554 52.037 -0.095 0.000 0.701 277 A CB -0.545 18.390 19.000 -0.109 0.000 0.789 277 A HN 0.569 nan 8.150 nan 0.000 0.465 278 K N -0.428 119.930 120.400 -0.069 0.000 3.156 278 K HA -0.168 4.142 4.320 -0.017 0.000 0.266 278 K C 0.078 176.642 176.600 -0.060 0.000 0.966 278 K CA 0.914 57.178 56.287 -0.038 0.000 0.719 278 K CB -2.106 30.375 32.500 -0.032 0.000 1.333 278 K HN 0.567 nan 8.250 nan 0.000 0.468 279 T N -1.377 113.121 114.554 -0.093 0.000 2.681 279 T HA 0.558 4.897 4.350 -0.017 0.000 0.296 279 T C -1.075 173.542 174.700 -0.139 0.000 1.157 279 T CA -0.897 61.080 62.100 -0.205 0.000 1.025 279 T CB 0.743 69.384 68.868 -0.379 0.000 1.441 279 T HN 0.226 nan 8.240 nan 0.000 0.504 280 Y N 0.375 120.695 120.300 0.034 0.000 2.289 280 Y HA 0.844 5.390 4.550 -0.007 0.000 0.332 280 Y C 0.020 175.898 175.900 -0.037 0.000 1.324 280 Y CA -0.999 57.075 58.100 -0.044 0.000 1.478 280 Y CB 0.079 38.535 38.460 -0.006 0.000 1.378 280 Y HN 0.809 nan 8.280 nan 0.000 0.558 281 A N 0.269 123.188 122.820 0.165 0.000 2.606 281 A HA 0.741 5.051 4.320 -0.017 0.000 0.293 281 A C -0.834 176.855 177.584 0.176 0.000 1.082 281 A CA -0.316 51.820 52.037 0.164 0.000 0.685 281 A CB 1.084 20.131 19.000 0.078 0.000 1.284 281 A HN 1.232 nan 8.150 nan 0.000 0.408 282 T N -1.191 113.474 114.554 0.186 0.000 2.893 282 T HA 0.822 5.162 4.350 -0.017 0.000 0.291 282 T C -0.230 174.578 174.700 0.180 0.000 1.028 282 T CA 0.014 62.203 62.100 0.147 0.000 0.995 282 T CB 1.536 70.412 68.868 0.014 0.000 1.051 282 T HN 1.808 nan 8.240 nan 0.000 0.470 283 T N -0.570 114.101 114.554 0.194 0.000 2.887 283 T HA 0.808 5.148 4.350 -0.017 0.000 0.288 283 T C -0.989 173.738 174.700 0.045 0.000 1.021 283 T CA -0.755 61.450 62.100 0.174 0.000 1.000 283 T CB 1.929 70.980 68.868 0.304 0.000 1.034 283 T HN 1.089 nan 8.240 nan 0.000 0.467 284 E N 1.095 121.309 120.200 0.023 0.000 2.407 284 E HA 0.573 4.913 4.350 -0.017 0.000 0.279 284 E C -0.892 175.698 176.600 -0.016 0.000 1.012 284 E CA -1.549 54.837 56.400 -0.024 0.000 0.800 284 E CB 1.525 31.201 29.700 -0.040 0.000 1.276 284 E HN 0.918 nan 8.360 nan 0.000 0.452 285 A N 1.901 124.695 122.820 -0.045 0.000 2.540 285 A HA 0.200 4.509 4.320 -0.017 0.000 0.239 285 A C -0.408 177.172 177.584 -0.007 0.000 1.061 285 A CA -0.199 51.846 52.037 0.013 0.000 0.758 285 A CB -0.347 18.558 19.000 -0.159 0.000 0.991 285 A HN 0.511 nan 8.150 nan 0.000 0.502 286 F N 4.276 124.179 119.950 -0.079 0.000 2.543 286 F HA 0.339 4.855 4.527 -0.018 0.000 0.375 286 F C -0.051 175.663 175.800 -0.144 0.000 1.075 286 F CA -0.743 57.167 58.000 -0.150 0.000 1.225 286 F CB 0.313 39.187 39.000 -0.211 0.000 1.099 286 F HN 0.374 nan 8.300 nan 0.000 0.561 287 I N 5.837 125.888 120.570 -0.864 0.000 2.325 287 I HA 0.079 4.239 4.170 -0.017 0.000 0.291 287 I C -0.014 175.511 176.117 -0.988 0.000 1.019 287 I CA -0.687 60.151 61.300 -0.770 0.000 1.302 287 I CB 0.576 38.205 38.000 -0.618 0.000 1.401 287 I HN 0.472 nan 8.210 nan 0.000 0.485 288 D N 4.921 125.001 120.400 -0.534 0.000 2.398 288 D HA 0.012 4.642 4.640 -0.017 0.000 0.250 288 D C -0.081 176.108 176.300 -0.184 0.000 1.287 288 D CA 0.504 54.354 54.000 -0.250 0.000 0.992 288 D CB 0.400 41.190 40.800 -0.018 0.000 1.071 288 D HN 0.418 nan 8.370 nan 0.000 0.514 289 S N 3.072 118.667 115.700 -0.175 0.000 2.475 289 S HA 0.257 4.717 4.470 -0.017 0.000 0.298 289 S C 1.203 175.787 174.600 -0.026 0.000 1.119 289 S CA -0.727 57.409 58.200 -0.107 0.000 1.085 289 S CB 1.049 64.196 63.200 -0.089 0.000 1.028 289 S HN 0.366 nan 8.310 nan 0.000 0.489 290 K N 2.357 122.709 120.400 -0.079 0.000 2.103 290 K HA 0.065 4.375 4.320 -0.017 0.000 0.204 290 K C -0.486 176.180 176.600 0.110 0.000 1.052 290 K CA 1.107 57.387 56.287 -0.011 0.000 0.945 290 K CB -0.022 32.432 32.500 -0.076 0.000 0.722 290 K HN 0.782 nan 8.250 nan 0.000 0.443 291 Y N -2.048 118.340 120.300 0.147 0.000 2.662 291 Y HA 0.331 4.871 4.550 -0.017 0.000 0.334 291 Y C -1.685 174.293 175.900 0.130 0.000 1.185 291 Y CA -2.075 56.094 58.100 0.116 0.000 1.074 291 Y CB 0.424 38.933 38.460 0.082 0.000 1.330 291 Y HN -0.246 nan 8.280 nan 0.000 0.458 292 D N 1.937 122.526 120.400 0.315 0.000 2.304 292 D HA 0.464 5.094 4.640 -0.017 0.000 0.247 292 D C -0.456 176.037 176.300 0.322 0.000 1.089 292 D CA 0.228 54.380 54.000 0.252 0.000 0.910 292 D CB 1.477 42.381 40.800 0.173 0.000 1.199 292 D HN 0.591 nan 8.370 nan 0.000 0.426 293 I N 1.701 122.431 120.570 0.267 0.000 2.362 293 I HA 0.324 4.484 4.170 -0.017 0.000 0.289 293 I C 0.319 176.516 176.117 0.135 0.000 0.994 293 I CA -0.645 60.770 61.300 0.192 0.000 1.158 293 I CB 1.455 39.570 38.000 0.191 0.000 1.315 293 I HN -0.049 nan 8.210 nan 0.000 0.451 294 R N 6.808 127.374 120.500 0.111 0.000 2.439 294 R HA 0.581 4.911 4.340 -0.017 0.000 0.310 294 R C -1.284 175.071 176.300 0.091 0.000 0.955 294 R CA -0.727 55.448 56.100 0.125 0.000 0.853 294 R CB 1.354 31.746 30.300 0.154 0.000 1.171 294 R HN 0.480 nan 8.270 nan 0.000 0.449 295 I N 5.383 126.011 120.570 0.097 0.000 2.339 295 I HA 0.197 4.357 4.170 -0.017 0.000 0.290 295 I C 0.154 176.371 176.117 0.167 0.000 0.994 295 I CA -0.485 60.871 61.300 0.093 0.000 1.191 295 I CB 1.279 39.344 38.000 0.108 0.000 1.343 295 I HN 0.667 nan 8.210 nan 0.000 0.458 296 Q N 5.806 125.700 119.800 0.157 0.000 2.297 296 Q HA 0.708 5.038 4.340 -0.017 0.000 0.268 296 Q C -1.141 174.913 176.000 0.090 0.000 1.045 296 Q CA -1.053 54.832 55.803 0.136 0.000 0.861 296 Q CB 3.181 31.995 28.738 0.128 0.000 1.344 296 Q HN 0.548 nan 8.270 nan 0.000 0.452 297 K N 2.443 122.849 120.400 0.011 0.000 2.507 297 K HA 0.495 4.805 4.320 -0.017 0.000 0.251 297 K C -1.760 174.748 176.600 -0.154 0.000 0.943 297 K CA -0.644 55.520 56.287 -0.205 0.000 0.794 297 K CB 1.456 33.890 32.500 -0.110 0.000 1.188 297 K HN 0.812 nan 8.250 nan 0.000 0.428 298 I N 4.805 125.240 120.570 -0.226 0.000 2.493 298 I HA 0.262 4.422 4.170 -0.017 0.000 0.279 298 I C 0.756 176.782 176.117 -0.151 0.000 1.045 298 I CA -0.323 60.903 61.300 -0.123 0.000 1.106 298 I CB 1.372 39.329 38.000 -0.071 0.000 1.216 298 I HN 1.086 nan 8.210 nan 0.000 0.459 299 G N 5.066 113.805 108.800 -0.102 0.000 2.602 299 G HA2 -0.371 3.579 3.960 -0.017 0.000 0.310 299 G HA3 -0.371 3.579 3.960 -0.017 0.000 0.310 299 G C 0.702 175.518 174.900 -0.139 0.000 1.183 299 G CA 0.685 45.741 45.100 -0.073 0.000 0.979 299 G HN 0.771 nan 8.290 nan 0.000 0.545 300 S N 0.567 116.200 115.700 -0.112 0.000 2.572 300 S HA 0.322 4.782 4.470 -0.017 0.000 0.228 300 S C 0.405 174.909 174.600 -0.161 0.000 0.963 300 S CA 0.666 58.825 58.200 -0.069 0.000 0.939 300 S CB 0.132 63.358 63.200 0.043 0.000 0.804 300 S HN 0.823 nan 8.310 nan 0.000 0.480 301 N N 0.848 119.353 118.700 -0.325 0.000 2.419 301 N HA 0.292 5.022 4.740 -0.017 0.000 0.277 301 N C -1.930 173.297 175.510 -0.472 0.000 1.006 301 N CA -0.230 52.676 53.050 -0.240 0.000 0.923 301 N CB 0.953 39.361 38.487 -0.133 0.000 1.140 301 N HN 0.215 nan 8.380 nan 0.000 0.488 302 Y N 1.945 122.242 120.300 -0.005 0.000 2.364 302 Y HA 0.424 4.964 4.550 -0.017 0.000 0.340 302 Y C 0.090 175.966 175.900 -0.040 0.000 0.975 302 Y CA -0.628 57.471 58.100 -0.002 0.000 1.089 302 Y CB 1.748 40.211 38.460 0.006 0.000 1.192 302 Y HN 0.196 nan 8.280 nan 0.000 0.454 303 K N 1.817 122.259 120.400 0.069 0.000 2.426 303 K HA 0.894 5.204 4.320 -0.017 0.000 0.251 303 K C -1.362 175.192 176.600 -0.076 0.000 0.941 303 K CA -1.167 55.082 56.287 -0.063 0.000 0.808 303 K CB 2.595 35.016 32.500 -0.131 0.000 1.265 303 K HN 0.667 nan 8.250 nan 0.000 0.432 304 A N 2.239 124.933 122.820 -0.210 0.000 2.343 304 A HA 0.691 5.001 4.320 -0.017 0.000 0.316 304 A C -1.729 175.648 177.584 -0.345 0.000 1.104 304 A CA -0.517 51.400 52.037 -0.201 0.000 0.768 304 A CB 0.501 19.403 19.000 -0.163 0.000 1.213 304 A HN 0.618 nan 8.150 nan 0.000 0.456 305 Y N 1.286 121.564 120.300 -0.036 0.000 2.462 305 Y HA 0.591 5.131 4.550 -0.017 0.000 0.346 305 Y C 0.425 176.301 175.900 -0.040 0.000 0.976 305 Y CA -0.744 57.343 58.100 -0.021 0.000 1.044 305 Y CB 2.174 40.640 38.460 0.010 0.000 1.230 305 Y HN 0.819 nan 8.280 nan 0.000 0.455 306 M N 2.810 122.466 119.600 0.092 0.000 2.423 306 M HA 0.741 5.211 4.480 -0.017 0.000 0.335 306 M C -1.060 175.268 176.300 0.047 0.000 1.177 306 M CA -0.700 54.592 55.300 -0.013 0.000 1.038 306 M CB 2.489 34.865 32.600 -0.374 0.000 1.641 306 M HN 0.725 nan 8.290 nan 0.000 0.455 307 R N 1.867 122.429 120.500 0.103 0.000 2.533 307 R HA 0.545 4.875 4.340 -0.017 0.000 0.288 307 R C -1.784 174.610 176.300 0.156 0.000 1.039 307 R CA -0.219 55.941 56.100 0.100 0.000 0.909 307 R CB 2.299 32.648 30.300 0.083 0.000 1.195 307 R HN 0.961 nan 8.270 nan 0.000 0.438 308 T N 1.945 116.571 114.554 0.119 0.000 2.824 308 T HA 0.200 4.540 4.350 -0.017 0.000 0.282 308 T C -0.424 174.332 174.700 0.093 0.000 0.993 308 T CA -0.528 61.658 62.100 0.143 0.000 0.967 308 T CB 1.691 70.643 68.868 0.140 0.000 0.960 308 T HN 0.504 nan 8.240 nan 0.000 0.441 309 S N 2.205 117.961 115.700 0.094 0.000 2.516 309 S HA 0.174 4.634 4.470 -0.017 0.000 0.282 309 S C 1.143 175.781 174.600 0.063 0.000 1.286 309 S CA -0.731 57.508 58.200 0.065 0.000 1.066 309 S CB -0.411 62.826 63.200 0.063 0.000 0.884 309 S HN 0.669 nan 8.310 nan 0.000 0.491 310 I N 2.660 123.257 120.570 0.045 0.000 3.884 310 I HA 0.344 4.504 4.170 -0.017 0.000 0.330 310 I C 0.507 176.646 176.117 0.036 0.000 1.451 310 I CA -0.326 60.999 61.300 0.042 0.000 1.165 310 I CB 0.096 38.115 38.000 0.032 0.000 1.097 310 I HN 0.531 nan 8.210 nan 0.000 0.404 311 S N -0.545 115.177 115.700 0.036 0.000 3.021 311 S HA 0.450 4.909 4.470 -0.017 0.000 0.252 311 S C 1.074 175.697 174.600 0.038 0.000 0.996 311 S CA 0.035 58.253 58.200 0.030 0.000 1.084 311 S CB 0.249 63.459 63.200 0.017 0.000 1.021 311 S HN 0.761 nan 8.310 nan 0.000 0.566 312 G N 2.033 110.866 108.800 0.056 0.000 2.323 312 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.292 312 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.292 312 G C -0.574 174.379 174.900 0.088 0.000 1.040 312 G CA -0.125 45.020 45.100 0.075 0.000 0.942 312 G HN 0.573 nan 8.290 nan 0.000 0.506 313 N N 0.281 119.025 118.700 0.074 0.000 2.417 313 N HA 0.353 5.083 4.740 -0.017 0.000 0.274 313 N C 1.357 176.925 175.510 0.097 0.000 0.987 313 N CA -0.574 52.498 53.050 0.036 0.000 0.912 313 N CB 0.648 39.102 38.487 -0.055 0.000 1.177 313 N HN 0.483 nan 8.380 nan 0.000 0.490 314 W N 2.427 123.799 121.300 0.120 0.000 2.374 314 W HA -0.006 4.642 4.660 -0.019 0.000 0.288 314 W C -0.506 176.105 176.519 0.153 0.000 1.218 314 W CA 0.146 57.604 57.345 0.187 0.000 1.245 314 W CB -0.291 29.358 29.460 0.314 0.000 1.126 314 W HN 0.201 nan 8.180 nan 0.000 0.545 315 K N 1.915 121.944 120.400 -0.618 0.000 2.167 315 K HA 0.299 4.609 4.320 -0.017 0.000 0.275 315 K C 1.271 177.762 176.600 -0.182 0.000 1.103 315 K CA 0.121 56.094 56.287 -0.523 0.000 0.963 315 K CB 0.829 32.899 32.500 -0.716 0.000 1.243 315 K HN 0.045 nan 8.250 nan 0.000 0.407 316 A N 2.843 125.641 122.820 -0.037 0.000 2.121 316 A HA -0.148 4.162 4.320 -0.017 0.000 0.218 316 A C 1.547 179.134 177.584 0.006 0.000 1.154 316 A CA 1.128 53.178 52.037 0.022 0.000 0.679 316 A CB -0.254 18.800 19.000 0.089 0.000 0.795 316 A HN 0.746 nan 8.150 nan 0.000 0.458 317 N N 0.258 118.949 118.700 -0.015 0.000 2.398 317 N HA -0.024 4.706 4.740 -0.017 0.000 0.188 317 N C 0.298 175.792 175.510 -0.027 0.000 1.122 317 N CA 0.955 54.001 53.050 -0.007 0.000 0.866 317 N CB -0.683 37.812 38.487 0.013 0.000 0.970 317 N HN 0.369 nan 8.380 nan 0.000 0.462 318 T N -3.417 111.104 114.554 -0.055 0.000 2.888 318 T HA 0.674 5.014 4.350 -0.017 0.000 0.284 318 T C 0.627 175.302 174.700 -0.041 0.000 1.017 318 T CA 0.015 62.081 62.100 -0.057 0.000 1.022 318 T CB 1.915 70.723 68.868 -0.099 0.000 1.013 318 T HN 0.461 nan 8.240 nan 0.000 0.465 319 G N 2.211 110.994 108.800 -0.028 0.000 2.750 319 G HA2 -0.126 3.824 3.960 -0.017 0.000 0.228 319 G HA3 -0.126 3.824 3.960 -0.017 0.000 0.228 319 G C -0.134 174.761 174.900 -0.009 0.000 1.367 319 G CA -0.448 44.643 45.100 -0.016 0.000 0.871 319 G HN 1.342 nan 8.290 nan 0.000 0.560 320 S N 0.092 115.790 115.700 -0.003 0.000 2.549 320 S HA 0.585 5.045 4.470 -0.017 0.000 0.283 320 S C 0.683 175.286 174.600 0.005 0.000 1.320 320 S CA 0.688 58.888 58.200 -0.000 0.000 1.058 320 S CB 1.173 64.375 63.200 0.004 0.000 0.882 320 S HN 1.992 nan 8.310 nan 0.000 0.498 321 A N 2.337 125.158 122.820 0.002 0.000 2.556 321 A HA 0.779 5.089 4.320 -0.017 0.000 0.294 321 A C -0.699 176.889 177.584 0.006 0.000 1.091 321 A CA -1.024 51.020 52.037 0.011 0.000 0.704 321 A CB 1.271 20.277 19.000 0.011 0.000 1.300 321 A HN 0.778 nan 8.150 nan 0.000 0.406 322 M N 0.972 120.583 119.600 0.017 0.000 2.268 322 M HA 0.809 5.279 4.480 -0.017 0.000 0.344 322 M C -2.024 174.282 176.300 0.011 0.000 1.106 322 M CA -0.238 55.068 55.300 0.010 0.000 1.010 322 M CB 0.343 32.952 32.600 0.015 0.000 1.649 322 M HN 0.338 nan 8.290 nan 0.000 0.443 323 L N 3.395 124.619 121.223 0.002 0.000 2.341 323 L HA 0.751 5.081 4.340 -0.017 0.000 0.278 323 L C -0.763 176.157 176.870 0.083 0.000 1.005 323 L CA -0.179 54.675 54.840 0.023 0.000 0.818 323 L CB 1.958 43.974 42.059 -0.072 0.000 1.259 323 L HN 0.830 nan 8.230 nan 0.000 0.418 324 E N 2.127 122.408 120.200 0.136 0.000 2.256 324 E HA 0.289 4.628 4.350 -0.017 0.000 0.268 324 E C -1.201 175.502 176.600 0.171 0.000 0.877 324 E CA -0.609 55.866 56.400 0.124 0.000 0.757 324 E CB 1.600 31.308 29.700 0.013 0.000 1.183 324 E HN 0.457 nan 8.360 nan 0.000 0.418 325 Q N 2.764 122.637 119.800 0.122 0.000 2.332 325 Q HA 0.443 4.773 4.340 -0.017 0.000 0.263 325 Q C -0.435 175.497 176.000 -0.114 0.000 0.979 325 Q CA -0.490 55.211 55.803 -0.171 0.000 0.885 325 Q CB 0.823 29.437 28.738 -0.206 0.000 1.218 325 Q HN 0.508 nan 8.270 nan 0.000 0.405 326 V N 0.130 119.954 119.914 -0.151 0.000 3.046 326 V HA 0.880 4.990 4.120 -0.017 0.000 0.316 326 V C -0.400 175.661 176.094 -0.054 0.000 1.104 326 V CA -0.903 61.354 62.300 -0.072 0.000 1.006 326 V CB 1.290 33.092 31.823 -0.035 0.000 1.058 326 V HN 0.915 nan 8.190 nan 0.000 0.440 327 A N 4.263 127.072 122.820 -0.017 0.000 2.511 327 A HA 0.489 4.799 4.320 -0.017 0.000 0.242 327 A C 0.426 178.035 177.584 0.041 0.000 1.069 327 A CA -0.247 51.782 52.037 -0.013 0.000 0.763 327 A CB -0.184 18.799 19.000 -0.027 0.000 1.001 327 A HN 0.854 nan 8.150 nan 0.000 0.498 328 M N 2.131 121.747 119.600 0.025 0.000 2.248 328 M HA 0.223 4.693 4.480 -0.017 0.000 0.337 328 M C 0.858 177.139 176.300 -0.032 0.000 1.121 328 M CA 0.620 55.960 55.300 0.067 0.000 1.155 328 M CB 0.434 33.048 32.600 0.023 0.000 1.514 328 M HN 0.943 nan 8.290 nan 0.000 0.452 329 T N -1.572 112.916 114.554 -0.110 0.000 2.907 329 T HA 0.607 4.946 4.350 -0.017 0.000 0.290 329 T C 1.025 175.577 174.700 -0.248 0.000 1.066 329 T CA -0.136 61.804 62.100 -0.267 0.000 1.012 329 T CB 1.274 69.830 68.868 -0.521 0.000 1.184 329 T HN 0.622 nan 8.240 nan 0.000 0.522 330 E N 0.523 120.587 120.200 -0.227 0.000 2.118 330 E HA -0.195 4.145 4.350 -0.017 0.000 0.195 330 E C 2.107 178.565 176.600 -0.237 0.000 0.992 330 E CA 2.003 58.286 56.400 -0.194 0.000 0.804 330 E CB -0.774 28.837 29.700 -0.148 0.000 0.741 330 E HN 0.809 nan 8.360 nan 0.000 0.458 331 R N -1.365 118.923 120.500 -0.353 0.000 2.080 331 R HA -0.144 4.185 4.340 -0.017 0.000 0.236 331 R C 2.304 178.185 176.300 -0.700 0.000 1.137 331 R CA 2.042 57.866 56.100 -0.461 0.000 0.943 331 R CB -0.477 29.488 30.300 -0.558 0.000 0.846 331 R HN 0.522 nan 8.270 nan 0.000 0.431 332 Y N 0.309 120.159 120.300 -0.751 0.000 2.181 332 Y HA -0.127 4.413 4.550 -0.017 0.000 0.288 332 Y C 2.453 178.174 175.900 -0.298 0.000 1.146 332 Y CA 1.340 58.990 58.100 -0.750 0.000 1.164 332 Y CB -0.779 37.416 38.460 -0.441 0.000 0.982 332 Y HN 0.097 nan 8.280 nan 0.000 0.515 333 R N 0.596 121.044 120.500 -0.087 0.000 2.105 333 R HA -0.153 4.177 4.340 -0.017 0.000 0.239 333 R C 2.078 178.369 176.300 -0.015 0.000 1.135 333 R CA 1.100 57.132 56.100 -0.115 0.000 0.967 333 R CB -1.023 29.136 30.300 -0.235 0.000 0.861 333 R HN 0.327 nan 8.270 nan 0.000 0.442 334 L N -0.568 120.659 121.223 0.006 0.000 2.093 334 L HA -0.072 4.258 4.340 -0.017 0.000 0.208 334 L C 1.509 178.590 176.870 0.352 0.000 1.085 334 L CA 1.569 56.485 54.840 0.127 0.000 0.755 334 L CB -0.699 41.430 42.059 0.116 0.000 0.904 334 L HN 0.233 nan 8.230 nan 0.000 0.435 335 W N -1.007 120.432 121.300 0.232 0.000 2.333 335 W HA -0.155 4.495 4.660 -0.016 0.000 0.316 335 W C 2.792 179.496 176.519 0.308 0.000 1.215 335 W CA 1.444 59.001 57.345 0.353 0.000 1.278 335 W CB -1.471 28.124 29.460 0.225 0.000 1.154 335 W HN 0.063 nan 8.180 nan 0.000 0.486 336 V N 0.483 120.684 119.914 0.478 0.000 2.488 336 V HA -0.206 3.904 4.120 -0.017 0.000 0.246 336 V C 1.892 178.162 176.094 0.294 0.000 1.046 336 V CA 2.314 64.833 62.300 0.366 0.000 1.053 336 V CB -0.544 31.495 31.823 0.358 0.000 0.679 336 V HN -0.115 nan 8.190 nan 0.000 0.458 337 D N -0.041 120.505 120.400 0.243 0.000 2.104 337 D HA -0.133 4.497 4.640 -0.017 0.000 0.194 337 D C 2.459 178.839 176.300 0.134 0.000 0.994 337 D CA 1.823 55.929 54.000 0.177 0.000 0.830 337 D CB -0.322 40.537 40.800 0.098 0.000 0.959 337 D HN 0.438 nan 8.370 nan 0.000 0.452 338 S N -0.241 115.536 115.700 0.128 0.000 2.359 338 S HA -0.191 4.269 4.470 -0.017 0.000 0.223 338 S C 2.328 176.942 174.600 0.024 0.000 1.039 338 S CA 1.050 59.271 58.200 0.035 0.000 1.042 338 S CB -0.549 62.634 63.200 -0.028 0.000 0.915 338 S HN 0.386 nan 8.310 nan 0.000 0.439 339 C N 1.952 121.322 119.300 0.117 0.000 2.425 339 C HA -0.046 4.403 4.460 -0.017 0.000 0.277 339 C C 3.153 178.215 174.990 0.120 0.000 1.280 339 C CA 1.118 60.209 59.018 0.122 0.000 1.744 339 C CB -1.529 26.348 27.740 0.229 0.000 1.989 339 C HN 0.785 nan 8.230 nan 0.000 0.491 340 S N 0.662 116.448 115.700 0.144 0.000 2.555 340 S HA -0.082 4.377 4.470 -0.017 0.000 0.230 340 S C 1.278 175.944 174.600 0.110 0.000 0.978 340 S CA 1.017 59.303 58.200 0.145 0.000 0.934 340 S CB -0.630 62.666 63.200 0.159 0.000 0.766 340 S HN 0.739 nan 8.310 nan 0.000 0.533 341 E N 1.142 121.379 120.200 0.063 0.000 2.435 341 E HA 0.113 4.453 4.350 -0.017 0.000 0.195 341 E C 0.898 177.501 176.600 0.006 0.000 1.029 341 E CA 0.094 56.515 56.400 0.035 0.000 0.865 341 E CB -0.123 29.577 29.700 0.001 0.000 0.833 341 E HN 0.833 nan 8.360 nan 0.000 0.510 342 M N -0.705 118.868 119.600 -0.045 0.000 2.240 342 M HA 0.144 4.614 4.480 -0.017 0.000 0.333 342 M C -0.632 175.656 176.300 -0.020 0.000 1.110 342 M CA -0.162 54.997 55.300 -0.235 0.000 1.173 342 M CB 0.093 32.349 32.600 -0.573 0.000 1.458 342 M HN -0.088 nan 8.290 nan 0.000 0.458 343 F N 1.135 121.201 119.950 0.193 0.000 3.067 343 F HA -0.121 4.397 4.527 -0.015 0.000 0.279 343 F C 1.258 177.275 175.800 0.362 0.000 0.945 343 F CA 1.449 59.645 58.000 0.327 0.000 0.948 343 F CB -2.622 36.563 39.000 0.308 0.000 0.898 343 F HN 1.131 nan 8.300 nan 0.000 0.746 344 G N -1.676 107.323 108.800 0.331 0.000 2.179 344 G HA2 0.297 4.246 3.960 -0.017 0.000 0.260 344 G HA3 0.297 4.246 3.960 -0.017 0.000 0.260 344 G C 0.946 175.950 174.900 0.174 0.000 0.977 344 G CA 0.688 45.910 45.100 0.205 0.000 0.641 344 G HN 2.436 nan 8.290 nan 0.000 0.533 345 G N -1.254 107.667 108.800 0.201 0.000 2.931 345 G HA2 0.370 4.319 3.960 -0.017 0.000 0.675 345 G HA3 0.370 4.319 3.960 -0.017 0.000 0.675 345 G C -0.687 174.328 174.900 0.192 0.000 1.339 345 G CA -0.342 44.855 45.100 0.161 0.000 0.866 345 G HN 1.155 nan 8.290 nan 0.000 0.616 346 L N 2.658 123.984 121.223 0.172 0.000 2.287 346 L HA 0.429 4.759 4.340 -0.017 0.000 0.287 346 L C 0.674 177.609 176.870 0.108 0.000 1.022 346 L CA -1.073 53.861 54.840 0.156 0.000 0.814 346 L CB 1.520 43.682 42.059 0.170 0.000 1.217 346 L HN 0.580 nan 8.230 nan 0.000 0.420 347 D N 2.932 123.385 120.400 0.089 0.000 2.149 347 D HA 0.094 4.723 4.640 -0.017 0.000 0.201 347 D C 0.524 176.845 176.300 0.034 0.000 0.972 347 D CA 1.528 55.568 54.000 0.066 0.000 0.835 347 D CB 0.649 41.495 40.800 0.077 0.000 0.966 347 D HN 0.343 nan 8.370 nan 0.000 0.476 348 I N 0.802 121.388 120.570 0.027 0.000 2.465 348 I HA 0.292 4.452 4.170 -0.017 0.000 0.291 348 I C -0.179 175.943 176.117 0.009 0.000 1.014 348 I CA -0.643 60.662 61.300 0.008 0.000 1.093 348 I CB 2.225 40.226 38.000 0.002 0.000 1.267 348 I HN 0.090 nan 8.210 nan 0.000 0.431 349 C N 3.452 122.773 119.300 0.035 0.000 3.306 349 C HA 0.986 5.436 4.460 -0.017 0.000 0.335 349 C C -1.008 174.048 174.990 0.109 0.000 1.382 349 C CA -0.667 58.390 59.018 0.065 0.000 1.254 349 C CB 1.093 28.901 27.740 0.113 0.000 1.555 349 C HN 1.043 nan 8.230 nan 0.000 0.463 350 A N 0.489 123.396 122.820 0.145 0.000 2.515 350 A HA 0.863 5.172 4.320 -0.017 0.000 0.298 350 A C -1.412 176.291 177.584 0.199 0.000 1.059 350 A CA -0.487 51.652 52.037 0.169 0.000 0.698 350 A CB 1.493 20.582 19.000 0.147 0.000 1.289 350 A HN 1.787 nan 8.150 nan 0.000 0.404 351 V N 1.703 121.742 119.914 0.207 0.000 2.417 351 V HA 0.530 4.640 4.120 -0.017 0.000 0.291 351 V C 0.014 176.199 176.094 0.153 0.000 1.024 351 V CA -0.546 61.865 62.300 0.185 0.000 0.861 351 V CB 1.565 33.532 31.823 0.240 0.000 0.985 351 V HN 0.902 nan 8.190 nan 0.000 0.436 352 K N 3.203 123.663 120.400 0.100 0.000 2.221 352 K HA 0.851 5.161 4.320 -0.017 0.000 0.258 352 K C -0.626 175.990 176.600 0.027 0.000 0.944 352 K CA -0.335 56.009 56.287 0.095 0.000 0.823 352 K CB 1.835 34.402 32.500 0.113 0.000 1.113 352 K HN 0.865 nan 8.250 nan 0.000 0.431 353 A N 2.507 125.365 122.820 0.065 0.000 2.423 353 A HA 0.674 4.984 4.320 -0.017 0.000 0.304 353 A C -0.969 176.692 177.584 0.129 0.000 1.104 353 A CA -0.775 51.286 52.037 0.040 0.000 0.757 353 A CB 1.330 20.336 19.000 0.010 0.000 1.313 353 A HN 0.544 nan 8.150 nan 0.000 0.423 354 V N -0.968 119.022 119.914 0.128 0.000 2.630 354 V HA 0.724 4.834 4.120 -0.017 0.000 0.305 354 V C -0.408 175.788 176.094 0.170 0.000 1.046 354 V CA -0.545 61.830 62.300 0.125 0.000 0.934 354 V CB 1.338 33.190 31.823 0.048 0.000 1.003 354 V HN 1.013 nan 8.190 nan 0.000 0.451 355 H N 2.435 121.469 119.070 -0.061 0.000 2.708 355 H HA 0.627 5.172 4.556 -0.017 0.000 0.320 355 H C 0.285 175.515 175.328 -0.164 0.000 0.991 355 H CA 0.273 56.241 56.048 -0.133 0.000 1.243 355 H CB 1.219 30.744 29.762 -0.394 0.000 1.446 355 H HN 1.143 nan 8.280 nan 0.000 0.502 356 S N 2.942 118.495 115.700 -0.245 0.000 2.585 356 S HA 0.025 4.484 4.470 -0.017 0.000 0.273 356 S C 1.286 175.771 174.600 -0.192 0.000 1.339 356 S CA -0.571 57.531 58.200 -0.164 0.000 1.028 356 S CB 1.582 64.761 63.200 -0.035 0.000 0.906 356 S HN 0.583 nan 8.310 nan 0.000 0.528 357 K N 1.081 121.432 120.400 -0.082 0.000 2.173 357 K HA -0.147 4.163 4.320 -0.017 0.000 0.207 357 K C 1.375 177.960 176.600 -0.024 0.000 1.046 357 K CA 1.861 58.136 56.287 -0.021 0.000 0.929 357 K CB -1.390 31.115 32.500 0.009 0.000 0.720 357 K HN 1.000 nan 8.250 nan 0.000 0.453 358 D N -1.770 118.602 120.400 -0.047 0.000 2.349 358 D HA 0.104 4.734 4.640 -0.017 0.000 0.224 358 D C 1.058 177.317 176.300 -0.069 0.000 1.029 358 D CA 0.831 54.812 54.000 -0.032 0.000 0.879 358 D CB 0.046 40.840 40.800 -0.011 0.000 0.906 358 D HN 0.351 nan 8.370 nan 0.000 0.528 359 G N -0.190 108.496 108.800 -0.190 0.000 2.176 359 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.232 359 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.232 359 G C 0.117 174.818 174.900 -0.332 0.000 0.986 359 G CA -0.251 44.697 45.100 -0.254 0.000 0.643 359 G HN 0.448 nan 8.290 nan 0.000 0.522 360 R N 0.871 121.193 120.500 -0.296 0.000 2.404 360 R HA 0.527 4.857 4.340 -0.017 0.000 0.291 360 R C -0.845 175.272 176.300 -0.306 0.000 1.025 360 R CA -0.688 55.256 56.100 -0.261 0.000 0.991 360 R CB 0.909 31.066 30.300 -0.238 0.000 1.053 360 R HN 0.135 nan 8.270 nan 0.000 0.479 361 D N 1.788 122.039 120.400 -0.248 0.000 2.175 361 D HA 0.217 4.847 4.640 -0.017 0.000 0.248 361 D C -0.794 175.225 176.300 -0.470 0.000 1.047 361 D CA 0.040 53.989 54.000 -0.085 0.000 0.883 361 D CB 1.300 42.252 40.800 0.252 0.000 1.180 361 D HN 0.372 nan 8.370 nan 0.000 0.438 362 Y N 0.648 120.894 120.300 -0.090 0.000 2.329 362 Y HA 0.360 4.900 4.550 -0.017 0.000 0.328 362 Y C 0.421 176.182 175.900 -0.231 0.000 0.992 362 Y CA -0.878 57.122 58.100 -0.165 0.000 1.151 362 Y CB 1.308 39.691 38.460 -0.129 0.000 1.150 362 Y HN 0.119 nan 8.280 nan 0.000 0.450 363 I N 5.380 125.765 120.570 -0.310 0.000 2.533 363 I HA 0.063 4.223 4.170 -0.017 0.000 0.284 363 I C 1.010 177.038 176.117 -0.148 0.000 1.109 363 I CA 0.524 61.577 61.300 -0.411 0.000 1.412 363 I CB 0.765 38.251 38.000 -0.857 0.000 1.396 363 I HN 0.757 nan 8.210 nan 0.000 0.543 364 I N 1.787 122.339 120.570 -0.029 0.000 4.456 364 I HA 0.447 4.607 4.170 -0.017 0.000 0.329 364 I C 0.427 176.677 176.117 0.221 0.000 1.313 364 I CA 0.045 61.425 61.300 0.134 0.000 1.205 364 I CB 0.588 38.658 38.000 0.117 0.000 1.179 364 I HN 0.543 nan 8.210 nan 0.000 0.419 365 E N 0.686 120.965 120.200 0.131 0.000 2.380 365 E HA 0.524 4.864 4.350 -0.017 0.000 0.281 365 E C -1.933 174.760 176.600 0.154 0.000 0.999 365 E CA -0.635 55.875 56.400 0.183 0.000 0.800 365 E CB 3.611 33.421 29.700 0.183 0.000 1.228 365 E HN -0.028 nan 8.360 nan 0.000 0.436 366 V N 4.112 124.160 119.914 0.222 0.000 2.769 366 V HA 0.695 4.805 4.120 -0.017 0.000 0.312 366 V C -0.982 175.379 176.094 0.444 0.000 1.061 366 V CA -0.366 62.109 62.300 0.292 0.000 0.931 366 V CB 1.779 33.777 31.823 0.291 0.000 1.010 366 V HN 0.771 nan 8.190 nan 0.000 0.433 367 M N 4.509 124.332 119.600 0.373 0.000 2.658 367 M HA 0.558 5.027 4.480 -0.017 0.000 0.295 367 M C -0.988 175.315 176.300 0.005 0.000 1.248 367 M CA -0.685 54.785 55.300 0.284 0.000 0.843 367 M CB 2.159 34.885 32.600 0.209 0.000 1.749 367 M HN 0.889 nan 8.290 nan 0.000 0.464 368 D N -0.523 119.716 120.400 -0.269 0.000 2.602 368 D HA 0.287 4.917 4.640 -0.017 0.000 0.228 368 D C 0.799 177.001 176.300 -0.164 0.000 1.202 368 D CA -0.096 53.626 54.000 -0.463 0.000 1.084 368 D CB -0.398 39.711 40.800 -1.152 0.000 1.204 368 D HN 0.561 nan 8.370 nan 0.000 0.629 369 S N -0.914 114.703 115.700 -0.138 0.000 2.507 369 S HA -0.105 4.355 4.470 -0.017 0.000 0.235 369 S C 1.545 176.118 174.600 -0.044 0.000 0.988 369 S CA 0.930 59.097 58.200 -0.056 0.000 0.944 369 S CB -0.886 62.291 63.200 -0.038 0.000 0.762 369 S HN 0.526 nan 8.310 nan 0.000 0.526 370 S N 1.835 117.508 115.700 -0.045 0.000 2.634 370 S HA 0.306 4.766 4.470 -0.017 0.000 0.221 370 S C 0.750 175.288 174.600 -0.103 0.000 0.952 370 S CA -0.730 57.408 58.200 -0.102 0.000 0.930 370 S CB -0.957 62.162 63.200 -0.135 0.000 0.780 370 S HN 0.738 nan 8.310 nan 0.000 0.498 371 M N 0.540 120.142 119.600 0.004 0.000 2.250 371 M HA 0.342 4.811 4.480 -0.017 0.000 0.337 371 M C -2.794 173.517 176.300 0.020 0.000 1.161 371 M CA -1.198 54.136 55.300 0.058 0.000 1.088 371 M CB -0.805 31.837 32.600 0.069 0.000 1.639 371 M HN -0.173 nan 8.290 nan 0.000 0.447 372 P HA 0.178 nan 4.420 nan 0.000 0.268 372 P C -1.016 176.286 177.300 0.005 0.000 1.205 372 P CA 0.017 63.124 63.100 0.011 0.000 0.771 372 P CB 0.436 32.153 31.700 0.029 0.000 0.858 373 L N 4.369 125.584 121.223 -0.014 0.000 2.305 373 L HA 0.502 4.832 4.340 -0.017 0.000 0.281 373 L C 0.711 177.535 176.870 -0.076 0.000 1.085 373 L CA -0.440 54.383 54.840 -0.028 0.000 0.813 373 L CB 0.119 42.161 42.059 -0.028 0.000 1.157 373 L HN 0.360 nan 8.230 nan 0.000 0.436 374 I N -0.447 120.038 120.570 -0.141 0.000 3.145 374 I HA 0.971 5.131 4.170 -0.017 0.000 0.313 374 I C 0.467 176.290 176.117 -0.490 0.000 1.122 374 I CA -0.546 60.590 61.300 -0.273 0.000 0.987 374 I CB 2.053 39.876 38.000 -0.295 0.000 1.236 374 I HN 0.693 nan 8.210 nan 0.000 0.453 375 G N 2.977 111.482 108.800 -0.493 0.000 2.645 375 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.239 375 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.239 375 G C 0.227 174.993 174.900 -0.224 0.000 1.331 375 G CA 0.444 45.247 45.100 -0.495 0.000 0.890 375 G HN 1.431 nan 8.290 nan 0.000 0.572 376 E N -1.495 118.611 120.200 -0.157 0.000 2.479 376 E HA 0.220 4.560 4.350 -0.017 0.000 0.193 376 E C 1.233 177.580 176.600 -0.422 0.000 1.049 376 E CA 1.450 57.676 56.400 -0.290 0.000 0.870 376 E CB -0.186 29.304 29.700 -0.350 0.000 0.944 376 E HN 0.916 nan 8.360 nan 0.000 0.492 377 H N -0.745 118.370 119.070 0.075 0.000 2.475 377 H HA 0.426 4.972 4.556 -0.017 0.000 0.276 377 H C 1.303 176.643 175.328 0.020 0.000 1.126 377 H CA 0.030 56.117 56.048 0.066 0.000 1.023 377 H CB 0.978 30.811 29.762 0.119 0.000 1.669 377 H HN 0.091 nan 8.280 nan 0.000 0.573 378 V N 0.432 120.365 119.914 0.031 0.000 2.332 378 V HA -0.251 3.859 4.120 -0.017 0.000 0.248 378 V C 2.097 178.162 176.094 -0.048 0.000 1.055 378 V CA 1.792 64.080 62.300 -0.020 0.000 1.038 378 V CB -0.038 31.749 31.823 -0.059 0.000 0.651 378 V HN 0.544 nan 8.190 nan 0.000 0.450 379 E N -0.202 119.989 120.200 -0.016 0.000 2.106 379 E HA -0.209 4.130 4.350 -0.017 0.000 0.192 379 E C 2.212 178.814 176.600 0.005 0.000 0.984 379 E CA 1.183 57.588 56.400 0.008 0.000 0.806 379 E CB -0.243 29.495 29.700 0.063 0.000 0.750 379 E HN 0.767 nan 8.360 nan 0.000 0.458 380 E N 0.879 121.105 120.200 0.043 0.000 2.077 380 E HA -0.202 4.138 4.350 -0.017 0.000 0.193 380 E C 1.208 177.797 176.600 -0.018 0.000 0.989 380 E CA 1.201 57.623 56.400 0.036 0.000 0.800 380 E CB 0.134 29.887 29.700 0.088 0.000 0.746 380 E HN 0.051 nan 8.360 nan 0.000 0.452 381 D N 0.258 120.650 120.400 -0.013 0.000 2.117 381 D HA -0.125 4.505 4.640 -0.017 0.000 0.197 381 D C 2.074 178.310 176.300 -0.107 0.000 0.987 381 D CA 0.835 54.816 54.000 -0.032 0.000 0.829 381 D CB -0.167 40.639 40.800 0.010 0.000 0.961 381 D HN 0.169 nan 8.370 nan 0.000 0.460 382 R N 0.118 120.457 120.500 -0.269 0.000 2.096 382 R HA -0.143 4.187 4.340 -0.017 0.000 0.235 382 R C 2.201 178.189 176.300 -0.521 0.000 1.127 382 R CA 0.974 56.730 56.100 -0.573 0.000 0.968 382 R CB -0.192 29.254 30.300 -1.424 0.000 0.861 382 R HN 0.135 nan 8.270 nan 0.000 0.440 383 Q N 1.108 120.694 119.800 -0.356 0.000 2.079 383 Q HA -0.061 4.268 4.340 -0.017 0.000 0.200 383 Q C 2.008 177.942 176.000 -0.110 0.000 0.974 383 Q CA 1.364 57.084 55.803 -0.138 0.000 0.840 383 Q CB -0.204 28.538 28.738 0.006 0.000 0.898 383 Q HN 0.310 nan 8.270 nan 0.000 0.430 384 L N -0.724 120.450 121.223 -0.082 0.000 2.083 384 L HA -0.185 4.145 4.340 -0.017 0.000 0.209 384 L C 2.447 179.291 176.870 -0.043 0.000 1.083 384 L CA 1.215 56.021 54.840 -0.056 0.000 0.752 384 L CB -0.392 41.639 42.059 -0.047 0.000 0.899 384 L HN 0.336 nan 8.230 nan 0.000 0.433 385 M N -0.820 118.768 119.600 -0.020 0.000 2.117 385 M HA -0.201 4.268 4.480 -0.017 0.000 0.262 385 M C 2.538 178.851 176.300 0.022 0.000 1.065 385 M CA 1.878 57.200 55.300 0.036 0.000 1.114 385 M CB -0.478 32.207 32.600 0.142 0.000 1.361 385 M HN 0.333 nan 8.290 nan 0.000 0.408 386 A N 0.493 123.270 122.820 -0.070 0.000 1.908 386 A HA -0.201 4.108 4.320 -0.017 0.000 0.218 386 A C 1.700 179.152 177.584 -0.220 0.000 1.181 386 A CA 2.076 53.867 52.037 -0.409 0.000 0.627 386 A CB -0.774 17.658 19.000 -0.946 0.000 0.818 386 A HN 0.411 nan 8.150 nan 0.000 0.445 387 D N -0.469 119.846 120.400 -0.142 0.000 2.144 387 D HA -0.125 4.505 4.640 -0.017 0.000 0.199 387 D C 1.835 178.119 176.300 -0.027 0.000 0.984 387 D CA 1.254 55.213 54.000 -0.069 0.000 0.834 387 D CB -0.428 40.340 40.800 -0.054 0.000 0.955 387 D HN 0.360 nan 8.370 nan 0.000 0.465 388 L N 0.713 121.927 121.223 -0.015 0.000 1.994 388 L HA -0.140 4.190 4.340 -0.017 0.000 0.208 388 L C 2.270 179.147 176.870 0.012 0.000 1.071 388 L CA 1.341 56.185 54.840 0.008 0.000 0.745 388 L CB -0.567 41.503 42.059 0.018 0.000 0.892 388 L HN -0.134 nan 8.230 nan 0.000 0.431 389 V N -1.001 118.934 119.914 0.036 0.000 2.332 389 V HA -0.300 3.810 4.120 -0.017 0.000 0.248 389 V C 2.518 178.507 176.094 -0.175 0.000 1.055 389 V CA 1.726 63.999 62.300 -0.046 0.000 1.038 389 V CB -0.573 31.325 31.823 0.125 0.000 0.651 389 V HN 0.373 nan 8.190 nan 0.000 0.450 390 V N 0.868 120.783 119.914 0.000 0.000 2.343 390 V HA -0.229 3.881 4.120 -0.017 0.000 0.247 390 V C 2.716 178.769 176.094 -0.069 0.000 1.051 390 V CA 2.228 64.518 62.300 -0.016 0.000 1.036 390 V CB -0.813 31.051 31.823 0.069 0.000 0.654 390 V HN 0.783 nan 8.190 nan 0.000 0.451 391 S N -0.263 115.411 115.700 -0.043 0.000 2.382 391 S HA -0.218 4.242 4.470 -0.017 0.000 0.228 391 S C 2.017 176.595 174.600 -0.036 0.000 1.027 391 S CA 1.042 59.226 58.200 -0.027 0.000 0.991 391 S CB -0.340 62.857 63.200 -0.004 0.000 0.823 391 S HN 0.434 nan 8.310 nan 0.000 0.469 392 K N 1.331 121.693 120.400 -0.064 0.000 2.057 392 K HA 0.154 4.464 4.320 -0.017 0.000 0.206 392 K C 2.211 178.741 176.600 -0.116 0.000 1.050 392 K CA 1.377 57.648 56.287 -0.027 0.000 0.935 392 K CB -0.701 31.858 32.500 0.098 0.000 0.715 392 K HN 0.500 nan 8.250 nan 0.000 0.439 393 M N 0.691 120.056 119.600 -0.391 0.000 2.213 393 M HA -0.111 4.359 4.480 -0.017 0.000 0.263 393 M C 1.883 178.125 176.300 -0.096 0.000 1.062 393 M CA 1.214 56.317 55.300 -0.328 0.000 1.105 393 M CB -0.202 32.144 32.600 -0.423 0.000 1.385 393 M HN -0.055 nan 8.290 nan 0.000 0.417 394 S N 0.255 115.913 115.700 -0.070 0.000 2.474 394 S HA -0.111 4.348 4.470 -0.017 0.000 0.235 394 S C 1.605 176.208 174.600 0.006 0.000 0.997 394 S CA 0.831 59.018 58.200 -0.021 0.000 0.949 394 S CB -0.215 62.976 63.200 -0.015 0.000 0.766 394 S HN 0.551 nan 8.310 nan 0.000 0.517 395 Q N 0.298 120.110 119.800 0.020 0.000 2.432 395 Q HA 0.185 4.515 4.340 -0.017 0.000 0.205 395 Q C 0.155 176.185 176.000 0.051 0.000 0.945 395 Q CA 0.282 56.109 55.803 0.040 0.000 0.924 395 Q CB -0.089 28.684 28.738 0.058 0.000 1.016 395 Q HN 0.478 nan 8.270 nan 0.000 0.503 396 L N 1.446 122.703 121.223 0.058 0.000 2.466 396 L HA 0.225 4.555 4.340 -0.017 0.000 0.257 396 L C -1.642 175.255 176.870 0.045 0.000 1.189 396 L CA -1.974 52.906 54.840 0.067 0.000 0.813 396 L CB -0.326 41.789 42.059 0.095 0.000 1.118 396 L HN -0.011 nan 8.230 nan 0.000 0.471 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.119 63.100 0.031 0.000 0.800 397 P CB 0.000 31.718 31.700 0.030 0.000 0.726