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 2vm8_1_B DATA FIRST_RESID 15 DATA SEQUENCE DRLLIKGGKI VNDDQSFYAD IYMEDGLIKQ IGENLIVPGG VKTIEAHSRM DATA SEQUENCE VIPGGIDVHT RFQMPDQGMT SADDFFQGTK AALAGGTTMI IDHVVPEPGT DATA SEQUENCE SLLAAFDQWR EWADSKSCCD YSLHVDISEW HKGIQEEMEA LVKDHGVNSF DATA SEQUENCE LVYMAFKDRF QLTDCQIYEV LSVIRDIGAI AQVHAENGDI IAEEQQRILD DATA SEQUENCE LGITGPEGHV LSRPEEVEAE AVNRAITIAN QTNCPLYITK VMSKSSAEVI DATA SEQUENCE AQARKKGTVV YGEPITASLG TDGSHYWSKN WAKAAAFVTS PPLSPDPTTP DATA SEQUENCE DFLNSLLSCG DLQVTGSAHC TFNTAQKAVG KDNFTLIPEG TNGTEERMSV DATA SEQUENCE IWDKAVVTGK MDENQFVAVT STNAAKVFNL YPRKGRIAVG SDADLVIWDP DATA SEQUENCE DSVKTISAKT HNSSLEYNIF EGMECRGSPL VVISQGKIVL EDGTLHVTEG DATA SEQUENCE SGRYIPRKPF PDFVYKRIKA RSRLAE 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.253 176.300 -0.079 0.000 2.045 15 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 15 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 16 R N 0.903 121.368 120.500 -0.060 0.000 2.404 16 R HA 0.350 4.708 4.340 0.031 0.000 0.315 16 R C -0.276 175.990 176.300 -0.057 0.000 1.032 16 R CA -0.095 55.952 56.100 -0.088 0.000 0.992 16 R CB 0.329 30.674 30.300 0.076 0.000 0.959 16 R HN 0.193 nan 8.270 nan 0.000 0.428 17 L N 4.338 125.479 121.223 -0.136 0.000 2.408 17 L HA 0.496 4.855 4.340 0.031 0.000 0.268 17 L C -1.823 175.048 176.870 0.001 0.000 0.986 17 L CA -1.027 53.785 54.840 -0.047 0.000 0.820 17 L CB 1.932 43.956 42.059 -0.059 0.000 1.303 17 L HN 0.424 nan 8.230 nan 0.000 0.411 18 L N 5.517 126.793 121.223 0.088 0.000 2.356 18 L HA 0.698 5.057 4.340 0.031 0.000 0.277 18 L C -1.405 175.500 176.870 0.058 0.000 0.996 18 L CA -0.206 54.716 54.840 0.136 0.000 0.822 18 L CB 1.523 43.689 42.059 0.179 0.000 1.256 18 L HN 0.519 nan 8.230 nan 0.000 0.413 19 I N 4.913 125.510 120.570 0.045 0.000 2.378 19 I HA 0.488 4.677 4.170 0.031 0.000 0.291 19 I C -0.158 175.966 176.117 0.011 0.000 0.992 19 I CA -0.166 61.140 61.300 0.010 0.000 1.154 19 I CB 1.510 39.508 38.000 -0.004 0.000 1.315 19 I HN 0.510 nan 8.210 nan 0.000 0.448 20 K N 3.339 123.731 120.400 -0.014 0.000 2.318 20 K HA 0.707 5.046 4.320 0.031 0.000 0.249 20 K C 0.648 177.233 176.600 -0.025 0.000 0.942 20 K CA -0.495 55.789 56.287 -0.006 0.000 0.808 20 K CB 1.898 34.395 32.500 -0.006 0.000 1.189 20 K HN 0.761 nan 8.250 nan 0.000 0.428 21 G N 0.788 109.600 108.800 0.019 0.000 2.179 21 G HA2 -0.243 3.736 3.960 0.031 0.000 0.260 21 G HA3 -0.243 3.736 3.960 0.031 0.000 0.260 21 G C 0.412 175.361 174.900 0.082 0.000 0.977 21 G CA 0.012 45.141 45.100 0.049 0.000 0.641 21 G HN 0.834 nan 8.290 nan 0.000 0.533 22 G N -0.513 108.304 108.800 0.030 0.000 2.507 22 G HA2 0.509 4.488 3.960 0.031 0.000 0.271 22 G HA3 0.509 4.488 3.960 0.031 0.000 0.271 22 G C -0.092 174.748 174.900 -0.100 0.000 1.189 22 G CA -0.025 45.067 45.100 -0.013 0.000 0.859 22 G HN 0.421 nan 8.290 nan 0.000 0.542 23 K N 1.655 121.918 120.400 -0.228 0.000 2.299 23 K HA 0.301 4.640 4.320 0.031 0.000 0.268 23 K C -0.072 176.263 176.600 -0.442 0.000 1.075 23 K CA -0.505 55.443 56.287 -0.565 0.000 0.936 23 K CB 0.327 32.434 32.500 -0.655 0.000 1.228 23 K HN 0.352 nan 8.250 nan 0.000 0.454 24 I N 3.937 124.160 120.570 -0.578 0.000 2.618 24 I HA -0.027 4.162 4.170 0.031 0.000 0.284 24 I C -0.267 175.563 176.117 -0.478 0.000 1.146 24 I CA -0.111 60.849 61.300 -0.566 0.000 1.425 24 I CB 0.994 38.456 38.000 -0.897 0.000 1.383 24 I HN 0.208 nan 8.210 nan 0.000 0.562 25 V N 7.167 126.942 119.914 -0.231 0.000 2.357 25 V HA 0.331 4.470 4.120 0.031 0.000 0.281 25 V C 0.030 176.111 176.094 -0.023 0.000 1.015 25 V CA -0.758 61.486 62.300 -0.092 0.000 0.827 25 V CB 0.987 32.800 31.823 -0.017 0.000 1.018 25 V HN 0.659 nan 8.190 nan 0.000 0.432 26 N N 2.720 121.440 118.700 0.033 0.000 2.491 26 N HA 0.230 4.988 4.740 0.031 0.000 0.279 26 N C 1.044 176.594 175.510 0.068 0.000 1.236 26 N CA -0.371 52.721 53.050 0.070 0.000 0.982 26 N CB 1.120 39.688 38.487 0.135 0.000 1.194 26 N HN 0.750 nan 8.380 nan 0.000 0.582 27 D N -0.694 119.742 120.400 0.060 0.000 2.269 27 D HA -0.148 4.511 4.640 0.031 0.000 0.208 27 D C 0.522 176.850 176.300 0.047 0.000 0.963 27 D CA 0.994 55.015 54.000 0.036 0.000 0.864 27 D CB -0.024 40.772 40.800 -0.007 0.000 0.936 27 D HN 0.601 nan 8.370 nan 0.000 0.505 28 D N -0.227 120.215 120.400 0.070 0.000 2.366 28 D HA -0.031 4.628 4.640 0.031 0.000 0.205 28 D C 0.621 176.971 176.300 0.083 0.000 1.022 28 D CA 0.266 54.306 54.000 0.067 0.000 0.868 28 D CB 0.131 40.972 40.800 0.069 0.000 0.953 28 D HN 0.569 nan 8.370 nan 0.000 0.514 29 Q N -1.582 118.287 119.800 0.115 0.000 2.903 29 Q HA 0.449 4.808 4.340 0.031 0.000 0.277 29 Q C -1.830 174.286 176.000 0.193 0.000 0.933 29 Q CA -0.850 55.037 55.803 0.141 0.000 0.822 29 Q CB 0.628 29.453 28.738 0.144 0.000 1.693 29 Q HN -0.129 nan 8.270 nan 0.000 0.447 30 S N 1.043 116.841 115.700 0.164 0.000 2.621 30 S HA 1.004 5.492 4.470 0.031 0.000 0.302 30 S C -1.065 173.652 174.600 0.196 0.000 1.093 30 S CA -0.475 57.767 58.200 0.069 0.000 1.017 30 S CB 0.716 63.897 63.200 -0.032 0.000 1.077 30 S HN 0.723 nan 8.310 nan 0.000 0.517 31 F N -1.572 118.319 119.950 -0.097 0.000 2.769 31 F HA 0.530 5.077 4.527 0.034 0.000 0.313 31 F C -2.235 173.486 175.800 -0.132 0.000 1.146 31 F CA -1.548 56.425 58.000 -0.046 0.000 0.934 31 F CB 0.403 39.419 39.000 0.027 0.000 1.283 31 F HN 0.443 nan 8.300 nan 0.000 0.443 32 Y N 1.791 122.193 120.300 0.170 0.000 2.327 32 Y HA 0.757 5.326 4.550 0.031 0.000 0.336 32 Y C 0.410 176.401 175.900 0.152 0.000 1.035 32 Y CA 0.203 58.341 58.100 0.063 0.000 1.165 32 Y CB 1.388 39.890 38.460 0.071 0.000 1.181 32 Y HN 1.026 nan 8.280 nan 0.000 0.494 33 A N 2.298 125.208 122.820 0.150 0.000 2.597 33 A HA 0.483 4.821 4.320 0.031 0.000 0.292 33 A C -1.824 175.810 177.584 0.083 0.000 1.057 33 A CA -1.129 51.012 52.037 0.173 0.000 0.674 33 A CB 1.028 20.223 19.000 0.326 0.000 1.278 33 A HN 0.533 nan 8.150 nan 0.000 0.416 34 D N 0.658 121.116 120.400 0.096 0.000 2.264 34 D HA 0.567 5.226 4.640 0.031 0.000 0.249 34 D C -0.330 176.021 176.300 0.085 0.000 1.070 34 D CA 0.391 54.435 54.000 0.073 0.000 0.912 34 D CB 1.075 41.918 40.800 0.072 0.000 1.193 34 D HN 0.428 nan 8.370 nan 0.000 0.427 35 I N 2.053 122.666 120.570 0.072 0.000 2.382 35 I HA 0.213 4.402 4.170 0.031 0.000 0.286 35 I C -0.966 175.227 176.117 0.126 0.000 1.002 35 I CA -1.051 60.297 61.300 0.080 0.000 1.135 35 I CB 1.007 39.023 38.000 0.027 0.000 1.288 35 I HN 0.249 nan 8.210 nan 0.000 0.448 36 Y N 7.833 128.139 120.300 0.011 0.000 2.352 36 Y HA 0.732 5.307 4.550 0.041 0.000 0.339 36 Y C -0.962 174.941 175.900 0.005 0.000 0.992 36 Y CA -0.799 57.305 58.100 0.007 0.000 1.100 36 Y CB 1.517 39.982 38.460 0.009 0.000 1.192 36 Y HN 0.514 nan 8.280 nan 0.000 0.458 37 M N 4.833 124.080 119.600 -0.589 0.000 2.716 37 M HA 0.500 4.998 4.480 0.031 0.000 0.307 37 M C -1.394 174.511 176.300 -0.659 0.000 1.223 37 M CA -0.643 54.373 55.300 -0.474 0.000 0.871 37 M CB 2.420 34.884 32.600 -0.227 0.000 1.739 37 M HN 0.707 nan 8.290 nan 0.000 0.475 38 E N 0.998 120.974 120.200 -0.373 0.000 2.647 38 E HA 0.137 4.506 4.350 0.031 0.000 0.320 38 E C -1.693 174.829 176.600 -0.131 0.000 0.951 38 E CA -0.335 55.908 56.400 -0.261 0.000 0.809 38 E CB 0.929 30.463 29.700 -0.276 0.000 1.295 38 E HN 0.755 nan 8.360 nan 0.000 0.407 39 D N 3.426 123.773 120.400 -0.088 0.000 2.775 39 D HA -0.168 4.491 4.640 0.031 0.000 0.235 39 D C 0.808 177.076 176.300 -0.054 0.000 1.120 39 D CA 2.108 56.075 54.000 -0.054 0.000 0.708 39 D CB -1.502 39.275 40.800 -0.038 0.000 1.084 39 D HN 1.150 nan 8.370 nan 0.000 0.434 40 G N -1.442 107.321 108.800 -0.062 0.000 2.189 40 G HA2 -0.332 3.646 3.960 0.031 0.000 0.267 40 G HA3 -0.332 3.646 3.960 0.031 0.000 0.267 40 G C 0.369 175.234 174.900 -0.058 0.000 0.975 40 G CA 0.809 45.878 45.100 -0.052 0.000 0.644 40 G HN 0.520 nan 8.290 nan 0.000 0.537 41 L N -0.045 121.136 121.223 -0.071 0.000 2.313 41 L HA 0.673 5.032 4.340 0.031 0.000 0.268 41 L C 0.583 177.403 176.870 -0.084 0.000 1.010 41 L CA -1.366 53.434 54.840 -0.066 0.000 0.814 41 L CB 1.763 43.791 42.059 -0.052 0.000 1.304 41 L HN -0.018 nan 8.230 nan 0.000 0.441 42 I N 1.837 122.370 120.570 -0.061 0.000 2.325 42 I HA 0.161 4.349 4.170 0.031 0.000 0.291 42 I C 0.642 176.747 176.117 -0.021 0.000 1.019 42 I CA -0.283 60.987 61.300 -0.050 0.000 1.302 42 I CB 1.151 39.137 38.000 -0.022 0.000 1.401 42 I HN 0.582 nan 8.210 nan 0.000 0.485 43 K N 4.533 124.930 120.400 -0.004 0.000 2.313 43 K HA 0.254 4.593 4.320 0.031 0.000 0.197 43 K C 0.024 176.703 176.600 0.131 0.000 1.061 43 K CA 0.655 56.983 56.287 0.068 0.000 0.980 43 K CB 0.505 33.067 32.500 0.104 0.000 0.888 43 K HN 0.587 nan 8.250 nan 0.000 0.502 44 Q N 0.345 120.256 119.800 0.185 0.000 2.268 44 Q HA 0.485 4.843 4.340 0.031 0.000 0.266 44 Q C -1.204 174.884 176.000 0.148 0.000 1.006 44 Q CA -0.254 55.651 55.803 0.170 0.000 0.824 44 Q CB 2.703 31.564 28.738 0.205 0.000 1.306 44 Q HN 0.004 nan 8.270 nan 0.000 0.424 45 I N 1.433 122.074 120.570 0.118 0.000 2.439 45 I HA 0.817 5.006 4.170 0.031 0.000 0.285 45 I C 0.147 176.344 176.117 0.134 0.000 1.021 45 I CA -0.538 60.845 61.300 0.138 0.000 1.091 45 I CB 1.996 40.100 38.000 0.174 0.000 1.242 45 I HN 0.711 nan 8.210 nan 0.000 0.439 46 G N 3.756 112.636 108.800 0.134 0.000 2.495 46 G HA2 0.380 4.359 3.960 0.031 0.000 0.294 46 G HA3 0.380 4.359 3.960 0.031 0.000 0.294 46 G C -1.336 173.632 174.900 0.112 0.000 1.397 46 G CA -0.365 44.804 45.100 0.114 0.000 0.790 46 G HN 0.405 nan 8.290 nan 0.000 0.486 47 E N -0.516 119.741 120.200 0.096 0.000 2.598 47 E HA 0.332 4.700 4.350 0.031 0.000 0.233 47 E C 0.530 177.166 176.600 0.059 0.000 1.173 47 E CA 0.047 56.504 56.400 0.094 0.000 1.473 47 E CB -0.523 29.241 29.700 0.108 0.000 1.398 47 E HN 0.641 nan 8.360 nan 0.000 0.431 48 N N -0.295 118.432 118.700 0.045 0.000 2.446 48 N HA -0.095 4.664 4.740 0.031 0.000 0.335 48 N C -0.931 174.581 175.510 0.004 0.000 1.450 48 N CA 0.138 53.202 53.050 0.023 0.000 2.739 48 N CB -0.807 37.690 38.487 0.017 0.000 1.836 48 N HN 0.104 nan 8.380 nan 0.000 1.119 49 L N 2.541 123.765 121.223 0.002 0.000 4.355 49 L HA -0.166 4.193 4.340 0.031 0.000 0.532 49 L C -0.145 176.683 176.870 -0.070 0.000 0.971 49 L CA 0.878 55.696 54.840 -0.037 0.000 0.563 49 L CB -0.562 41.480 42.059 -0.028 0.000 0.785 49 L HN 0.272 nan 8.230 nan 0.000 1.040 50 I N 4.881 125.398 120.570 -0.088 0.000 2.312 50 I HA 0.305 4.494 4.170 0.031 0.000 0.291 50 I C 0.449 176.454 176.117 -0.187 0.000 1.031 50 I CA -0.477 60.762 61.300 -0.101 0.000 1.293 50 I CB 0.989 38.947 38.000 -0.069 0.000 1.403 50 I HN 0.399 nan 8.210 nan 0.000 0.484 51 V N 4.367 124.146 119.914 -0.224 0.000 3.019 51 V HA 0.642 4.780 4.120 0.031 0.000 0.317 51 V C -2.459 173.524 176.094 -0.185 0.000 1.094 51 V CA -2.524 59.548 62.300 -0.379 0.000 1.000 51 V CB 0.895 32.323 31.823 -0.659 0.000 1.060 51 V HN 0.499 nan 8.190 nan 0.000 0.443 52 P HA 0.150 nan 4.420 nan 0.000 0.261 52 P C 0.453 177.745 177.300 -0.013 0.000 1.165 52 P CA 0.829 63.904 63.100 -0.041 0.000 0.759 52 P CB 0.053 31.764 31.700 0.017 0.000 0.772 53 G N 2.375 111.168 108.800 -0.011 0.000 2.272 53 G HA2 0.355 4.334 3.960 0.031 0.000 0.274 53 G HA3 0.355 4.334 3.960 0.031 0.000 0.274 53 G C 0.690 175.598 174.900 0.012 0.000 1.136 53 G CA 0.340 45.440 45.100 -0.001 0.000 1.098 53 G HN 0.926 nan 8.290 nan 0.000 0.425 54 G N 0.236 109.048 108.800 0.020 0.000 2.756 54 G HA2 0.118 4.097 3.960 0.031 0.000 0.151 54 G HA3 0.118 4.097 3.960 0.031 0.000 0.151 54 G C -0.586 174.342 174.900 0.048 0.000 1.071 54 G CA -0.235 44.881 45.100 0.027 0.000 0.881 54 G HN 1.249 nan 8.290 nan 0.000 0.517 55 V N 1.161 121.107 119.914 0.054 0.000 2.524 55 V HA 0.465 4.603 4.120 0.031 0.000 0.297 55 V C 0.609 176.739 176.094 0.060 0.000 1.035 55 V CA -1.075 61.278 62.300 0.088 0.000 0.867 55 V CB 1.833 33.743 31.823 0.146 0.000 1.004 55 V HN 0.587 nan 8.190 nan 0.000 0.426 56 K N 3.015 123.442 120.400 0.045 0.000 2.436 56 K HA 0.356 4.695 4.320 0.031 0.000 0.275 56 K C -0.284 176.337 176.600 0.035 0.000 0.999 56 K CA 0.392 56.694 56.287 0.026 0.000 0.980 56 K CB 0.553 33.058 32.500 0.007 0.000 0.919 56 K HN 0.768 nan 8.250 nan 0.000 0.484 57 T N 4.026 118.594 114.554 0.023 0.000 2.906 57 T HA 0.515 4.884 4.350 0.031 0.000 0.295 57 T C -0.652 174.049 174.700 0.002 0.000 1.061 57 T CA -0.700 61.413 62.100 0.021 0.000 1.000 57 T CB 0.919 69.800 68.868 0.022 0.000 1.103 57 T HN 0.472 nan 8.240 nan 0.000 0.486 58 I N 1.786 122.350 120.570 -0.010 0.000 2.466 58 I HA 0.331 4.520 4.170 0.031 0.000 0.289 58 I C -0.300 175.769 176.117 -0.081 0.000 1.026 58 I CA -0.941 60.339 61.300 -0.034 0.000 1.078 58 I CB 2.001 39.985 38.000 -0.027 0.000 1.249 58 I HN 0.372 nan 8.210 nan 0.000 0.429 59 E N 4.458 124.570 120.200 -0.146 0.000 2.105 59 E HA 0.283 4.652 4.350 0.031 0.000 0.285 59 E C 0.431 176.715 176.600 -0.526 0.000 1.055 59 E CA -0.133 56.061 56.400 -0.343 0.000 0.843 59 E CB 1.869 31.319 29.700 -0.417 0.000 1.067 59 E HN 0.750 nan 8.360 nan 0.000 0.398 60 A N 3.155 125.764 122.820 -0.352 0.000 2.081 60 A HA -0.041 4.298 4.320 0.031 0.000 0.214 60 A C 0.145 177.651 177.584 -0.131 0.000 1.158 60 A CA 0.342 52.263 52.037 -0.193 0.000 0.724 60 A CB -0.569 18.387 19.000 -0.073 0.000 0.826 60 A HN 0.914 nan 8.150 nan 0.000 0.463 61 H N -0.647 118.447 119.070 0.040 0.000 2.591 61 H HA -0.144 4.433 4.556 0.035 0.000 0.325 61 H C 0.883 176.252 175.328 0.068 0.000 1.096 61 H CA 0.248 56.322 56.048 0.044 0.000 1.108 61 H CB -2.199 27.579 29.762 0.027 0.000 1.590 61 H HN 0.443 nan 8.280 nan 0.000 0.399 62 S N -2.175 113.628 115.700 0.172 0.000 3.270 62 S HA -0.302 4.187 4.470 0.031 0.000 0.293 62 S C 1.056 175.759 174.600 0.172 0.000 1.278 62 S CA 1.360 59.709 58.200 0.247 0.000 1.038 62 S CB -0.506 62.849 63.200 0.258 0.000 1.218 62 S HN 0.700 nan 8.310 nan 0.000 0.659 63 R N 0.764 121.322 120.500 0.096 0.000 2.582 63 R HA 0.481 4.839 4.340 0.031 0.000 0.271 63 R C 0.741 177.042 176.300 0.002 0.000 1.078 63 R CA -0.069 56.062 56.100 0.052 0.000 1.127 63 R CB 0.274 30.600 30.300 0.043 0.000 1.038 63 R HN 0.354 nan 8.270 nan 0.000 0.500 64 M N 2.209 121.810 119.600 0.002 0.000 2.245 64 M HA 0.016 4.515 4.480 0.031 0.000 0.335 64 M C -0.710 175.580 176.300 -0.018 0.000 1.155 64 M CA 0.760 56.049 55.300 -0.019 0.000 1.055 64 M CB 0.438 33.058 32.600 0.032 0.000 1.670 64 M HN 0.195 nan 8.290 nan 0.000 0.447 65 V N 5.700 125.576 119.914 -0.064 0.000 2.524 65 V HA 0.565 4.704 4.120 0.031 0.000 0.297 65 V C -0.315 175.742 176.094 -0.061 0.000 1.035 65 V CA -0.704 61.565 62.300 -0.051 0.000 0.867 65 V CB 1.536 33.312 31.823 -0.079 0.000 1.004 65 V HN 0.792 nan 8.190 nan 0.000 0.426 66 I N 2.273 122.825 120.570 -0.030 0.000 2.892 66 I HA 0.788 4.977 4.170 0.031 0.000 0.306 66 I C -2.814 173.277 176.117 -0.043 0.000 1.078 66 I CA -2.971 58.305 61.300 -0.041 0.000 1.032 66 I CB 2.813 40.786 38.000 -0.045 0.000 1.229 66 I HN 0.322 nan 8.210 nan 0.000 0.435 67 P HA 0.113 nan 4.420 nan 0.000 0.266 67 P C 0.198 177.462 177.300 -0.060 0.000 1.195 67 P CA 0.241 63.314 63.100 -0.045 0.000 0.768 67 P CB 0.386 32.064 31.700 -0.037 0.000 0.838 68 G N 2.769 111.547 108.800 -0.037 0.000 2.391 68 G HA2 0.321 4.300 3.960 0.031 0.000 0.234 68 G HA3 0.321 4.300 3.960 0.031 0.000 0.234 68 G C 0.639 175.508 174.900 -0.052 0.000 1.284 68 G CA -0.036 45.046 45.100 -0.030 0.000 0.873 68 G HN 0.618 nan 8.290 nan 0.000 0.549 69 G N -0.131 108.633 108.800 -0.061 0.000 2.569 69 G HA2 0.457 4.436 3.960 0.031 0.000 0.249 69 G HA3 0.457 4.436 3.960 0.031 0.000 0.249 69 G C -0.168 174.717 174.900 -0.025 0.000 1.216 69 G CA -0.657 44.396 45.100 -0.079 0.000 0.845 69 G HN 0.683 nan 8.290 nan 0.000 0.568 70 I N 0.944 121.504 120.570 -0.016 0.000 2.382 70 I HA 0.163 4.351 4.170 0.031 0.000 0.286 70 I C -0.888 175.258 176.117 0.048 0.000 1.002 70 I CA -0.732 60.580 61.300 0.020 0.000 1.135 70 I CB 2.025 40.041 38.000 0.027 0.000 1.288 70 I HN 0.284 nan 8.210 nan 0.000 0.448 71 D N 6.264 126.703 120.400 0.065 0.000 2.411 71 D HA 0.117 4.775 4.640 0.031 0.000 0.225 71 D C 1.049 177.413 176.300 0.105 0.000 1.156 71 D CA -0.278 53.780 54.000 0.096 0.000 0.874 71 D CB 1.620 42.479 40.800 0.098 0.000 1.034 71 D HN 0.420 nan 8.370 nan 0.000 0.502 72 V N 1.898 121.907 119.914 0.158 0.000 3.444 72 V HA 0.068 4.207 4.120 0.031 0.000 0.271 72 V C 0.529 176.751 176.094 0.213 0.000 1.188 72 V CA 0.677 63.078 62.300 0.168 0.000 1.168 72 V CB -1.070 30.957 31.823 0.340 0.000 0.810 72 V HN 0.619 nan 8.190 nan 0.000 0.500 73 H N 0.536 119.675 119.070 0.116 0.000 3.059 73 H HA 0.498 5.072 4.556 0.030 0.000 0.302 73 H C -0.352 175.018 175.328 0.070 0.000 1.264 73 H CA 0.194 56.329 56.048 0.145 0.000 1.615 73 H CB 0.789 30.672 29.762 0.202 0.000 1.795 73 H HN 0.516 nan 8.280 nan 0.000 0.556 74 T N 1.392 116.054 114.554 0.180 0.000 2.930 74 T HA 0.564 4.933 4.350 0.031 0.000 0.290 74 T C 0.125 174.767 174.700 -0.097 0.000 1.052 74 T CA -1.122 60.857 62.100 -0.201 0.000 1.017 74 T CB 2.287 70.680 68.868 -0.792 0.000 1.137 74 T HN 0.631 nan 8.240 nan 0.000 0.511 75 R N 0.875 121.194 120.500 -0.301 0.000 2.627 75 R HA 0.267 4.625 4.340 0.031 0.000 0.251 75 R C -1.218 175.026 176.300 -0.093 0.000 1.524 75 R CA -0.495 55.587 56.100 -0.029 0.000 1.606 75 R CB 0.164 30.565 30.300 0.168 0.000 1.396 75 R HN 0.436 nan 8.270 nan 0.000 0.724 76 F N 2.357 122.130 119.950 -0.295 0.000 2.418 76 F HA 0.025 4.571 4.527 0.030 0.000 0.341 76 F C 1.696 177.127 175.800 -0.614 0.000 1.120 76 F CA -0.721 56.933 58.000 -0.578 0.000 1.232 76 F CB 0.545 38.947 39.000 -0.997 0.000 1.175 76 F HN 0.332 nan 8.300 nan 0.000 0.569 77 Q N 1.362 120.992 119.800 -0.283 0.000 2.346 77 Q HA -0.321 4.038 4.340 0.031 0.000 0.302 77 Q C -0.362 175.488 176.000 -0.250 0.000 1.196 77 Q CA 0.570 56.169 55.803 -0.341 0.000 0.929 77 Q CB -1.390 27.046 28.738 -0.503 0.000 1.245 77 Q HN 0.799 nan 8.270 nan 0.000 0.502 78 M N 1.093 120.670 119.600 -0.038 0.000 2.239 78 M HA 0.270 4.769 4.480 0.031 0.000 0.348 78 M C -2.141 174.268 176.300 0.182 0.000 1.239 78 M CA -1.542 53.886 55.300 0.215 0.000 1.114 78 M CB 0.747 33.531 32.600 0.307 0.000 1.641 78 M HN 0.024 nan 8.290 nan 0.000 0.453 79 P HA 0.254 nan 4.420 nan 0.000 0.278 79 P C -1.711 175.765 177.300 0.294 0.000 1.238 79 P CA -0.031 63.219 63.100 0.250 0.000 0.794 79 P CB 0.681 32.555 31.700 0.290 0.000 0.955 80 D N 1.529 122.084 120.400 0.258 0.000 2.613 80 D HA 0.085 4.744 4.640 0.031 0.000 0.230 80 D C -0.927 175.421 176.300 0.079 0.000 1.365 80 D CA -0.352 53.756 54.000 0.181 0.000 0.976 80 D CB 0.563 41.493 40.800 0.217 0.000 1.415 80 D HN 0.413 nan 8.370 nan 0.000 0.589 81 Q N 3.183 123.007 119.800 0.040 0.000 2.448 81 Q HA -0.221 4.138 4.340 0.031 0.000 0.356 81 Q C 0.885 176.898 176.000 0.021 0.000 1.430 81 Q CA 1.393 57.196 55.803 0.000 0.000 1.011 81 Q CB -1.374 27.333 28.738 -0.051 0.000 1.203 81 Q HN 1.168 nan 8.270 nan 0.000 0.351 82 G N 0.267 109.096 108.800 0.049 0.000 2.257 82 G HA2 -0.352 3.626 3.960 0.031 0.000 0.267 82 G HA3 -0.352 3.626 3.960 0.031 0.000 0.267 82 G C 0.198 175.138 174.900 0.067 0.000 0.984 82 G CA 0.748 45.879 45.100 0.051 0.000 0.626 82 G HN 0.466 nan 8.290 nan 0.000 0.540 83 M N 0.497 120.154 119.600 0.095 0.000 2.598 83 M HA 0.576 5.075 4.480 0.031 0.000 0.317 83 M C -0.204 176.210 176.300 0.190 0.000 1.201 83 M CA -0.338 55.047 55.300 0.142 0.000 0.971 83 M CB 2.161 34.866 32.600 0.175 0.000 1.657 83 M HN 0.056 nan 8.290 nan 0.000 0.470 84 T N 0.337 114.976 114.554 0.142 0.000 2.824 84 T HA 0.260 4.629 4.350 0.031 0.000 0.282 84 T C -0.298 174.367 174.700 -0.058 0.000 0.993 84 T CA -0.678 61.444 62.100 0.036 0.000 0.967 84 T CB 1.621 70.430 68.868 -0.099 0.000 0.960 84 T HN 0.714 nan 8.240 nan 0.000 0.441 85 S N 1.778 117.304 115.700 -0.290 0.000 2.599 85 S HA 0.080 4.569 4.470 0.031 0.000 0.303 85 S C 1.728 176.111 174.600 -0.363 0.000 1.267 85 S CA 0.043 57.834 58.200 -0.681 0.000 1.055 85 S CB -0.013 62.843 63.200 -0.573 0.000 0.790 85 S HN 0.865 nan 8.310 nan 0.000 0.500 86 A N 4.483 127.106 122.820 -0.330 0.000 1.978 86 A HA -0.034 4.304 4.320 0.031 0.000 0.220 86 A C 0.738 178.234 177.584 -0.146 0.000 1.170 86 A CA 1.344 53.287 52.037 -0.156 0.000 0.636 86 A CB -0.293 18.652 19.000 -0.091 0.000 0.810 86 A HN 0.878 nan 8.150 nan 0.000 0.448 87 D N 0.547 120.849 120.400 -0.163 0.000 2.256 87 D HA 0.369 5.028 4.640 0.031 0.000 0.240 87 D C -0.881 175.265 176.300 -0.257 0.000 1.062 87 D CA -0.346 53.540 54.000 -0.191 0.000 0.832 87 D CB 1.452 42.152 40.800 -0.166 0.000 1.135 87 D HN 0.484 nan 8.370 nan 0.000 0.484 88 D N 0.218 120.451 120.400 -0.278 0.000 2.529 88 D HA 0.100 4.758 4.640 0.031 0.000 0.273 88 D C 0.998 177.085 176.300 -0.354 0.000 1.197 88 D CA -0.685 53.146 54.000 -0.281 0.000 1.070 88 D CB 0.294 40.974 40.800 -0.199 0.000 1.134 88 D HN 0.087 nan 8.370 nan 0.000 0.590 89 F N -1.005 118.843 119.950 -0.170 0.000 2.236 89 F HA -0.068 4.475 4.527 0.027 0.000 0.302 89 F C 1.955 177.624 175.800 -0.218 0.000 1.073 89 F CA 0.984 58.898 58.000 -0.143 0.000 1.336 89 F CB -0.436 38.529 39.000 -0.059 0.000 1.040 89 F HN 0.330 nan 8.300 nan 0.000 0.507 90 F N 0.601 120.481 119.950 -0.117 0.000 2.074 90 F HA -0.142 4.401 4.527 0.028 0.000 0.290 90 F C 2.550 178.203 175.800 -0.245 0.000 1.118 90 F CA 1.463 59.378 58.000 -0.142 0.000 1.199 90 F CB -0.805 38.130 39.000 -0.110 0.000 1.012 90 F HN -0.238 nan 8.300 nan 0.000 0.472 91 Q N 0.684 120.244 119.800 -0.400 0.000 2.096 91 Q HA -0.130 4.229 4.340 0.031 0.000 0.204 91 Q C 2.454 178.045 176.000 -0.681 0.000 0.982 91 Q CA 1.632 57.127 55.803 -0.512 0.000 0.850 91 Q CB -1.343 27.243 28.738 -0.253 0.000 0.901 91 Q HN 0.615 nan 8.270 nan 0.000 0.422 92 G N 0.024 108.239 108.800 -0.975 0.000 2.402 92 G HA2 -0.244 3.734 3.960 0.031 0.000 0.216 92 G HA3 -0.244 3.734 3.960 0.031 0.000 0.216 92 G C 1.508 175.638 174.900 -1.283 0.000 1.162 92 G CA 1.643 45.683 45.100 -1.766 0.000 0.777 92 G HN 0.537 nan 8.290 nan 0.000 0.539 93 T N -1.774 112.280 114.554 -0.833 0.000 3.043 93 T HA 0.142 4.511 4.350 0.031 0.000 0.263 93 T C 2.047 176.561 174.700 -0.310 0.000 1.094 93 T CA 1.326 63.241 62.100 -0.308 0.000 1.127 93 T CB 0.041 68.875 68.868 -0.057 0.000 0.905 93 T HN 0.318 nan 8.240 nan 0.000 0.490 94 K N 1.263 121.360 120.400 -0.505 0.000 2.025 94 K HA 0.068 4.406 4.320 0.031 0.000 0.207 94 K C 2.628 179.045 176.600 -0.305 0.000 1.049 94 K CA 1.147 57.163 56.287 -0.451 0.000 0.933 94 K CB -0.641 31.449 32.500 -0.684 0.000 0.714 94 K HN 0.385 nan 8.250 nan 0.000 0.438 95 A N 1.206 123.821 122.820 -0.342 0.000 1.883 95 A HA -0.168 4.171 4.320 0.031 0.000 0.217 95 A C 2.335 179.849 177.584 -0.116 0.000 1.186 95 A CA 2.126 54.032 52.037 -0.217 0.000 0.624 95 A CB -0.868 17.976 19.000 -0.260 0.000 0.822 95 A HN 0.503 nan 8.150 nan 0.000 0.444 96 A N -0.400 122.353 122.820 -0.113 0.000 1.902 96 A HA -0.018 4.321 4.320 0.031 0.000 0.217 96 A C 2.152 179.738 177.584 0.003 0.000 1.181 96 A CA 1.498 53.533 52.037 -0.003 0.000 0.623 96 A CB -0.609 18.432 19.000 0.068 0.000 0.818 96 A HN 0.481 nan 8.150 nan 0.000 0.443 97 L N -0.711 120.492 121.223 -0.033 0.000 2.141 97 L HA -0.157 4.201 4.340 0.031 0.000 0.209 97 L C 3.036 179.902 176.870 -0.007 0.000 1.094 97 L CA 0.777 55.609 54.840 -0.013 0.000 0.763 97 L CB -0.601 41.440 42.059 -0.031 0.000 0.908 97 L HN 0.426 nan 8.230 nan 0.000 0.437 98 A N 0.524 123.324 122.820 -0.034 0.000 1.927 98 A HA -0.203 4.135 4.320 0.031 0.000 0.220 98 A C 2.236 179.832 177.584 0.021 0.000 1.185 98 A CA 2.084 54.107 52.037 -0.024 0.000 0.639 98 A CB -1.091 17.884 19.000 -0.041 0.000 0.820 98 A HN 0.465 nan 8.150 nan 0.000 0.451 99 G N -2.848 105.984 108.800 0.053 0.000 3.088 99 G HA2 0.407 4.386 3.960 0.031 0.000 0.217 99 G HA3 0.407 4.386 3.960 0.031 0.000 0.217 99 G C 0.993 176.012 174.900 0.197 0.000 1.159 99 G CA 0.542 45.711 45.100 0.115 0.000 0.760 99 G HN 1.706 nan 8.290 nan 0.000 0.550 100 G N -0.825 108.064 108.800 0.149 0.000 2.131 100 G HA2 -0.192 3.786 3.960 0.031 0.000 0.201 100 G HA3 -0.192 3.786 3.960 0.031 0.000 0.201 100 G C 0.076 175.024 174.900 0.081 0.000 1.000 100 G CA 0.109 45.306 45.100 0.163 0.000 0.680 100 G HN 0.530 nan 8.290 nan 0.000 0.514 101 T N 0.717 115.310 114.554 0.065 0.000 2.779 101 T HA 0.596 4.965 4.350 0.031 0.000 0.280 101 T C 1.125 175.851 174.700 0.043 0.000 0.987 101 T CA 0.380 62.507 62.100 0.045 0.000 0.966 101 T CB 1.571 70.476 68.868 0.062 0.000 0.933 101 T HN 0.701 nan 8.240 nan 0.000 0.442 102 T N -0.064 114.511 114.554 0.034 0.000 3.043 102 T HA 0.443 4.812 4.350 0.031 0.000 0.272 102 T C 0.132 174.856 174.700 0.041 0.000 0.990 102 T CA -0.389 61.731 62.100 0.034 0.000 0.897 102 T CB 0.030 68.909 68.868 0.018 0.000 1.111 102 T HN 0.518 nan 8.240 nan 0.000 0.529 103 M N 2.032 121.659 119.600 0.045 0.000 2.378 103 M HA 0.680 5.179 4.480 0.031 0.000 0.289 103 M C -2.174 174.171 176.300 0.075 0.000 1.136 103 M CA -1.339 53.992 55.300 0.052 0.000 0.917 103 M CB 2.079 34.682 32.600 0.006 0.000 1.669 103 M HN 0.245 nan 8.290 nan 0.000 0.461 104 I N 2.705 123.348 120.570 0.121 0.000 2.646 104 I HA 0.700 4.889 4.170 0.031 0.000 0.299 104 I C -1.494 174.672 176.117 0.082 0.000 1.036 104 I CA -0.667 60.708 61.300 0.125 0.000 1.074 104 I CB 1.871 40.000 38.000 0.215 0.000 1.258 104 I HN 0.654 nan 8.210 nan 0.000 0.430 105 I N 3.809 124.380 120.570 0.000 0.000 2.410 105 I HA 0.444 4.633 4.170 0.031 0.000 0.286 105 I C -0.529 175.555 176.117 -0.054 0.000 1.009 105 I CA -0.456 60.765 61.300 -0.131 0.000 1.111 105 I CB 1.313 39.062 38.000 -0.418 0.000 1.262 105 I HN 0.671 nan 8.210 nan 0.000 0.443 106 D N 3.921 124.344 120.400 0.038 0.000 2.487 106 D HA 0.355 5.013 4.640 0.031 0.000 0.262 106 D C -0.775 175.532 176.300 0.012 0.000 1.130 106 D CA -0.345 53.739 54.000 0.139 0.000 1.038 106 D CB 1.457 42.544 40.800 0.480 0.000 1.142 106 D HN 0.474 nan 8.370 nan 0.000 0.575 107 H N 0.532 119.694 119.070 0.154 0.000 2.887 107 H HA 0.243 4.818 4.556 0.032 0.000 0.300 107 H C -0.661 174.437 175.328 -0.383 0.000 1.038 107 H CA -0.433 55.600 56.048 -0.024 0.000 1.352 107 H CB 1.147 30.922 29.762 0.020 0.000 1.473 107 H HN 0.021 nan 8.280 nan 0.000 0.503 108 V N 4.812 124.358 119.914 -0.613 0.000 2.493 108 V HA -0.029 4.110 4.120 0.031 0.000 0.292 108 V C 0.433 175.992 176.094 -0.892 0.000 1.016 108 V CA 0.101 61.576 62.300 -1.374 0.000 1.097 108 V CB 0.719 32.125 31.823 -0.695 0.000 0.947 108 V HN 0.399 nan 8.190 nan 0.000 0.479 109 V N 7.911 127.109 119.914 -1.194 0.000 2.325 109 V HA 0.334 4.473 4.120 0.031 0.000 0.280 109 V C -2.356 173.673 176.094 -0.110 0.000 1.016 109 V CA -1.685 60.404 62.300 -0.352 0.000 0.818 109 V CB 1.418 33.238 31.823 -0.004 0.000 1.019 109 V HN 0.765 nan 8.190 nan 0.000 0.434 110 P HA 0.299 nan 4.420 nan 0.000 0.282 110 P C -0.252 177.127 177.300 0.132 0.000 1.262 110 P CA -0.358 62.788 63.100 0.076 0.000 0.773 110 P CB 0.835 32.563 31.700 0.048 0.000 0.879 111 E N 5.651 125.962 120.200 0.186 0.000 2.529 111 E HA 0.041 4.410 4.350 0.031 0.000 0.259 111 E C -2.070 174.633 176.600 0.171 0.000 0.966 111 E CA -1.593 54.925 56.400 0.196 0.000 0.937 111 E CB -0.627 29.172 29.700 0.164 0.000 0.923 111 E HN 0.303 nan 8.360 nan 0.000 0.468 112 P HA 0.020 nan 4.420 nan 0.000 0.260 112 P C 0.425 177.805 177.300 0.133 0.000 1.172 112 P CA 1.487 64.692 63.100 0.175 0.000 0.760 112 P CB 0.495 32.297 31.700 0.171 0.000 0.773 113 G N 1.535 110.417 108.800 0.137 0.000 2.213 113 G HA2 -0.184 3.794 3.960 0.031 0.000 0.226 113 G HA3 -0.184 3.794 3.960 0.031 0.000 0.226 113 G C 0.287 175.258 174.900 0.118 0.000 0.992 113 G CA 0.232 45.407 45.100 0.126 0.000 0.632 113 G HN 0.837 nan 8.290 nan 0.000 0.511 114 T N -1.089 113.533 114.554 0.112 0.000 2.948 114 T HA 0.717 5.086 4.350 0.031 0.000 0.285 114 T C 0.501 175.255 174.700 0.090 0.000 1.019 114 T CA 0.617 62.774 62.100 0.096 0.000 1.013 114 T CB 1.783 70.706 68.868 0.092 0.000 1.117 114 T HN 1.566 nan 8.240 nan 0.000 0.533 115 S N 1.606 117.351 115.700 0.075 0.000 2.528 115 S HA 0.225 4.714 4.470 0.031 0.000 0.277 115 S C 1.466 176.101 174.600 0.057 0.000 1.297 115 S CA -0.916 57.322 58.200 0.063 0.000 1.052 115 S CB -0.231 62.999 63.200 0.051 0.000 0.917 115 S HN 0.686 nan 8.310 nan 0.000 0.492 116 L N 2.685 123.940 121.223 0.053 0.000 2.081 116 L HA -0.166 4.193 4.340 0.031 0.000 0.212 116 L C 2.077 178.980 176.870 0.056 0.000 1.080 116 L CA 1.073 55.950 54.840 0.060 0.000 0.754 116 L CB -0.742 41.368 42.059 0.086 0.000 0.893 116 L HN 0.620 nan 8.230 nan 0.000 0.433 117 L N -0.170 121.066 121.223 0.021 0.000 2.027 117 L HA -0.141 4.217 4.340 0.031 0.000 0.206 117 L C 2.794 179.676 176.870 0.019 0.000 1.074 117 L CA 2.039 56.862 54.840 -0.028 0.000 0.745 117 L CB -1.105 40.925 42.059 -0.048 0.000 0.898 117 L HN 0.160 nan 8.230 nan 0.000 0.433 118 A N -0.685 122.151 122.820 0.027 0.000 1.873 118 A HA -0.122 4.217 4.320 0.031 0.000 0.215 118 A C 2.512 180.119 177.584 0.039 0.000 1.186 118 A CA 1.741 53.792 52.037 0.023 0.000 0.616 118 A CB -1.071 17.945 19.000 0.025 0.000 0.823 118 A HN 0.374 nan 8.150 nan 0.000 0.442 119 A N -0.747 122.118 122.820 0.074 0.000 1.881 119 A HA -0.240 4.098 4.320 0.031 0.000 0.219 119 A C 2.108 179.774 177.584 0.137 0.000 1.215 119 A CA 2.025 54.136 52.037 0.122 0.000 0.648 119 A CB -1.074 17.965 19.000 0.065 0.000 0.832 119 A HN 0.848 nan 8.150 nan 0.000 0.455 120 F N 1.136 121.049 119.950 -0.062 0.000 2.161 120 F HA -0.224 4.322 4.527 0.031 0.000 0.300 120 F C 1.683 177.427 175.800 -0.094 0.000 1.089 120 F CA 2.210 60.151 58.000 -0.098 0.000 1.282 120 F CB -0.169 38.718 39.000 -0.189 0.000 1.010 120 F HN 0.278 nan 8.300 nan 0.000 0.485 121 D N -0.199 120.211 120.400 0.016 0.000 2.178 121 D HA -0.174 4.485 4.640 0.031 0.000 0.202 121 D C 2.078 178.245 176.300 -0.222 0.000 0.974 121 D CA 1.030 54.975 54.000 -0.091 0.000 0.841 121 D CB -0.436 40.340 40.800 -0.041 0.000 0.953 121 D HN 0.328 nan 8.370 nan 0.000 0.478 122 Q N -0.149 119.509 119.800 -0.236 0.000 1.990 122 Q HA -0.094 4.265 4.340 0.031 0.000 0.200 122 Q C 2.089 177.651 176.000 -0.731 0.000 0.980 122 Q CA 1.335 56.808 55.803 -0.550 0.000 0.832 122 Q CB -0.586 27.771 28.738 -0.636 0.000 0.897 122 Q HN 0.392 nan 8.270 nan 0.000 0.427 123 W N 0.823 121.745 121.300 -0.630 0.000 2.321 123 W HA -0.241 4.436 4.660 0.029 0.000 0.306 123 W C 2.023 178.283 176.519 -0.431 0.000 1.217 123 W CA 1.456 58.587 57.345 -0.356 0.000 1.257 123 W CB -0.186 29.157 29.460 -0.194 0.000 1.145 123 W HN 0.245 nan 8.180 nan 0.000 0.509 124 R N 0.273 120.555 120.500 -0.363 0.000 2.096 124 R HA -0.206 4.153 4.340 0.031 0.000 0.240 124 R C 1.899 178.060 176.300 -0.231 0.000 1.139 124 R CA 1.765 57.643 56.100 -0.370 0.000 0.952 124 R CB -1.188 28.818 30.300 -0.491 0.000 0.854 124 R HN 0.365 nan 8.270 nan 0.000 0.436 125 E N -0.654 119.394 120.200 -0.253 0.000 2.058 125 E HA -0.200 4.168 4.350 0.031 0.000 0.194 125 E C 1.827 178.393 176.600 -0.055 0.000 0.997 125 E CA 1.139 57.439 56.400 -0.166 0.000 0.801 125 E CB -0.079 29.487 29.700 -0.225 0.000 0.746 125 E HN 0.288 nan 8.360 nan 0.000 0.450 126 W N 0.242 121.392 121.300 -0.251 0.000 2.355 126 W HA -0.064 4.614 4.660 0.029 0.000 0.309 126 W C 2.434 178.680 176.519 -0.455 0.000 1.206 126 W CA 1.092 58.267 57.345 -0.284 0.000 1.284 126 W CB -1.256 28.031 29.460 -0.288 0.000 1.145 126 W HN 0.221 nan 8.180 nan 0.000 0.502 127 A N 0.246 122.708 122.820 -0.596 0.000 1.873 127 A HA -0.176 4.162 4.320 0.031 0.000 0.215 127 A C 1.834 179.087 177.584 -0.551 0.000 1.186 127 A CA 1.941 53.280 52.037 -1.163 0.000 0.616 127 A CB -0.931 16.919 19.000 -1.916 0.000 0.823 127 A HN 0.114 nan 8.150 nan 0.000 0.442 128 D N 0.318 120.587 120.400 -0.217 0.000 2.158 128 D HA -0.143 4.515 4.640 0.031 0.000 0.197 128 D C 2.335 178.640 176.300 0.008 0.000 0.995 128 D CA 1.946 55.964 54.000 0.031 0.000 0.846 128 D CB -0.295 40.540 40.800 0.057 0.000 0.941 128 D HN 0.591 nan 8.370 nan 0.000 0.456 129 S N -0.927 114.759 115.700 -0.023 0.000 2.527 129 S HA 0.077 4.566 4.470 0.031 0.000 0.222 129 S C 1.567 176.170 174.600 0.004 0.000 0.985 129 S CA 0.333 58.533 58.200 -0.000 0.000 0.921 129 S CB 0.364 63.569 63.200 0.007 0.000 0.772 129 S HN 0.131 nan 8.310 nan 0.000 0.529 130 K N 0.446 120.848 120.400 0.003 0.000 2.474 130 K HA 0.288 4.627 4.320 0.031 0.000 0.202 130 K C 0.264 176.955 176.600 0.151 0.000 1.248 130 K CA 0.015 56.352 56.287 0.083 0.000 0.946 130 K CB 0.651 33.217 32.500 0.109 0.000 1.102 130 K HN 0.227 nan 8.250 nan 0.000 0.541 131 S N 0.863 116.588 115.700 0.041 0.000 2.525 131 S HA -0.038 4.451 4.470 0.031 0.000 0.285 131 S C 1.178 175.849 174.600 0.117 0.000 1.283 131 S CA -0.449 57.792 58.200 0.069 0.000 1.072 131 S CB 0.277 63.459 63.200 -0.030 0.000 0.867 131 S HN 0.313 nan 8.310 nan 0.000 0.492 132 C N 4.222 123.576 119.300 0.089 0.000 2.456 132 C HA 0.159 4.638 4.460 0.031 0.000 0.279 132 C C 1.365 176.400 174.990 0.075 0.000 1.427 132 C CA -0.384 58.675 59.018 0.069 0.000 1.778 132 C CB -2.146 25.573 27.740 -0.035 0.000 1.842 132 C HN 0.949 nan 8.230 nan 0.000 0.531 133 C N -1.184 118.181 119.300 0.107 0.000 2.971 133 C HA 0.618 5.097 4.460 0.031 0.000 0.310 133 C C -0.920 174.184 174.990 0.190 0.000 1.285 133 C CA -1.132 57.956 59.018 0.118 0.000 1.593 133 C CB 0.388 28.184 27.740 0.095 0.000 2.076 133 C HN 0.267 nan 8.230 nan 0.000 0.472 134 D N 1.327 121.803 120.400 0.127 0.000 2.449 134 D HA 0.421 5.080 4.640 0.031 0.000 0.236 134 D C -0.416 175.975 176.300 0.153 0.000 1.149 134 D CA 1.113 55.167 54.000 0.090 0.000 0.878 134 D CB 0.259 41.052 40.800 -0.011 0.000 1.198 134 D HN 0.823 nan 8.370 nan 0.000 0.446 135 Y N -1.798 118.485 120.300 -0.029 0.000 2.638 135 Y HA 0.631 5.197 4.550 0.026 0.000 0.335 135 Y C -0.941 174.858 175.900 -0.169 0.000 1.155 135 Y CA -1.017 57.069 58.100 -0.025 0.000 1.046 135 Y CB 1.115 39.628 38.460 0.088 0.000 1.303 135 Y HN 0.247 nan 8.280 nan 0.000 0.460 136 S N 0.842 116.438 115.700 -0.173 0.000 2.720 136 S HA 0.845 5.333 4.470 0.031 0.000 0.287 136 S C -2.068 172.515 174.600 -0.029 0.000 1.168 136 S CA -0.875 57.065 58.200 -0.434 0.000 0.832 136 S CB 1.332 64.183 63.200 -0.581 0.000 1.166 136 S HN 0.738 nan 8.310 nan 0.000 0.493 137 L N 2.860 124.093 121.223 0.017 0.000 2.409 137 L HA 0.540 4.899 4.340 0.031 0.000 0.272 137 L C -0.421 176.272 176.870 -0.296 0.000 0.980 137 L CA -0.868 53.968 54.840 -0.007 0.000 0.826 137 L CB 1.853 44.056 42.059 0.239 0.000 1.268 137 L HN 0.705 nan 8.230 nan 0.000 0.407 138 H N 1.949 120.811 119.070 -0.346 0.000 2.544 138 H HA 0.471 5.046 4.556 0.031 0.000 0.365 138 H C -0.683 174.474 175.328 -0.285 0.000 1.268 138 H CA -0.468 55.325 56.048 -0.426 0.000 1.400 138 H CB 2.192 31.569 29.762 -0.641 0.000 1.538 138 H HN 0.185 nan 8.280 nan 0.000 0.597 139 V N 2.497 122.318 119.914 -0.155 0.000 2.443 139 V HA 0.079 4.218 4.120 0.031 0.000 0.293 139 V C -0.400 175.729 176.094 0.058 0.000 1.021 139 V CA -0.887 61.353 62.300 -0.099 0.000 0.848 139 V CB 1.480 33.200 31.823 -0.171 0.000 0.998 139 V HN 0.657 nan 8.190 nan 0.000 0.424 140 D N 3.777 124.203 120.400 0.042 0.000 2.283 140 D HA 0.609 5.268 4.640 0.031 0.000 0.248 140 D C -0.320 176.034 176.300 0.091 0.000 1.072 140 D CA 0.016 54.066 54.000 0.084 0.000 0.929 140 D CB 1.882 42.709 40.800 0.044 0.000 1.182 140 D HN 0.377 nan 8.370 nan 0.000 0.433 141 I N 0.901 121.550 120.570 0.132 0.000 2.410 141 I HA 0.075 4.264 4.170 0.031 0.000 0.286 141 I C 0.716 176.887 176.117 0.090 0.000 1.009 141 I CA -0.285 61.090 61.300 0.126 0.000 1.111 141 I CB 1.659 39.755 38.000 0.160 0.000 1.262 141 I HN 0.301 nan 8.210 nan 0.000 0.443 142 S N 3.435 119.145 115.700 0.017 0.000 2.535 142 S HA 0.231 4.720 4.470 0.031 0.000 0.214 142 S C 0.171 174.909 174.600 0.231 0.000 0.980 142 S CA -0.226 57.998 58.200 0.041 0.000 0.907 142 S CB -0.212 63.023 63.200 0.057 0.000 0.790 142 S HN 0.758 nan 8.310 nan 0.000 0.510 143 E N -0.561 119.755 120.200 0.193 0.000 2.380 143 E HA 0.298 4.666 4.350 0.031 0.000 0.281 143 E C -1.889 174.861 176.600 0.250 0.000 0.999 143 E CA -0.980 55.550 56.400 0.217 0.000 0.800 143 E CB 0.376 30.185 29.700 0.181 0.000 1.228 143 E HN 0.356 nan 8.360 nan 0.000 0.436 144 W N 4.482 125.792 121.300 0.016 0.000 2.361 144 W HA 0.385 5.063 4.660 0.031 0.000 0.314 144 W C -1.367 175.176 176.519 0.040 0.000 1.041 144 W CA -0.378 56.956 57.345 -0.018 0.000 1.241 144 W CB 1.209 30.690 29.460 0.034 0.000 1.279 144 W HN 0.935 nan 8.180 nan 0.000 0.436 145 H N 1.811 120.528 119.070 -0.588 0.000 3.017 145 H HA 0.373 4.947 4.556 0.031 0.000 0.346 145 H C 0.165 175.040 175.328 -0.755 0.000 1.286 145 H CA -1.009 54.664 56.048 -0.623 0.000 1.120 145 H CB 0.834 30.444 29.762 -0.253 0.000 1.860 145 H HN 0.183 nan 8.280 nan 0.000 0.542 146 K N 0.709 120.964 120.400 -0.241 0.000 2.286 146 K HA -0.001 4.337 4.320 0.031 0.000 0.203 146 K C 1.948 178.495 176.600 -0.089 0.000 1.045 146 K CA 1.585 57.740 56.287 -0.219 0.000 0.935 146 K CB -0.473 31.953 32.500 -0.123 0.000 0.737 146 K HN 0.757 nan 8.250 nan 0.000 0.460 147 G N 0.709 109.616 108.800 0.179 0.000 2.464 147 G HA2 -0.118 3.861 3.960 0.031 0.000 0.217 147 G HA3 -0.118 3.861 3.960 0.031 0.000 0.217 147 G C 1.313 176.214 174.900 0.001 0.000 1.138 147 G CA 0.201 45.395 45.100 0.155 0.000 0.793 147 G HN 0.109 nan 8.290 nan 0.000 0.539 148 I N 0.665 121.067 120.570 -0.281 0.000 2.546 148 I HA -0.102 4.087 4.170 0.031 0.000 0.255 148 I C 2.675 178.718 176.117 -0.123 0.000 1.163 148 I CA 0.712 61.848 61.300 -0.272 0.000 1.457 148 I CB -0.961 36.823 38.000 -0.360 0.000 1.092 148 I HN 0.299 nan 8.210 nan 0.000 0.434 149 Q N 0.842 120.545 119.800 -0.162 0.000 2.029 149 Q HA -0.287 4.071 4.340 0.031 0.000 0.209 149 Q C 2.092 178.077 176.000 -0.024 0.000 0.999 149 Q CA 2.210 57.994 55.803 -0.031 0.000 0.857 149 Q CB -0.096 28.626 28.738 -0.026 0.000 0.926 149 Q HN 0.458 nan 8.270 nan 0.000 0.415 150 E N 0.539 120.725 120.200 -0.023 0.000 2.086 150 E HA -0.224 4.145 4.350 0.031 0.000 0.200 150 E C 1.858 178.464 176.600 0.010 0.000 1.012 150 E CA 1.631 58.030 56.400 -0.001 0.000 0.812 150 E CB -0.059 29.644 29.700 0.004 0.000 0.743 150 E HN 0.360 nan 8.360 nan 0.000 0.453 151 E N -0.300 119.905 120.200 0.009 0.000 2.047 151 E HA -0.177 4.192 4.350 0.031 0.000 0.191 151 E C 2.170 178.804 176.600 0.056 0.000 0.987 151 E CA 1.044 57.462 56.400 0.029 0.000 0.799 151 E CB -0.150 29.566 29.700 0.027 0.000 0.752 151 E HN 0.291 nan 8.360 nan 0.000 0.449 152 M N 0.730 120.340 119.600 0.018 0.000 2.073 152 M HA -0.248 4.250 4.480 0.031 0.000 0.258 152 M C 2.114 178.455 176.300 0.068 0.000 1.070 152 M CA 1.773 57.057 55.300 -0.026 0.000 1.103 152 M CB -0.331 32.012 32.600 -0.428 0.000 1.321 152 M HN 0.056 nan 8.290 nan 0.000 0.405 153 E N 0.148 120.353 120.200 0.009 0.000 2.118 153 E HA -0.201 4.168 4.350 0.031 0.000 0.195 153 E C 2.029 178.658 176.600 0.048 0.000 0.992 153 E CA 1.373 57.790 56.400 0.028 0.000 0.804 153 E CB -0.290 29.420 29.700 0.016 0.000 0.741 153 E HN 0.558 nan 8.360 nan 0.000 0.458 154 A N 1.035 123.888 122.820 0.055 0.000 1.898 154 A HA -0.128 4.210 4.320 0.031 0.000 0.216 154 A C 2.194 179.843 177.584 0.108 0.000 1.181 154 A CA 0.938 53.016 52.037 0.067 0.000 0.620 154 A CB -0.574 18.474 19.000 0.080 0.000 0.819 154 A HN 0.110 nan 8.150 nan 0.000 0.442 155 L N -0.604 120.689 121.223 0.116 0.000 1.989 155 L HA -0.188 4.171 4.340 0.031 0.000 0.211 155 L C 2.578 179.462 176.870 0.023 0.000 1.071 155 L CA 1.382 56.251 54.840 0.049 0.000 0.749 155 L CB -0.580 41.492 42.059 0.021 0.000 0.890 155 L HN 0.244 nan 8.230 nan 0.000 0.431 156 V N -0.315 119.664 119.914 0.109 0.000 2.295 156 V HA -0.320 3.819 4.120 0.031 0.000 0.246 156 V C 2.482 178.575 176.094 -0.003 0.000 1.049 156 V CA 1.905 64.240 62.300 0.057 0.000 1.024 156 V CB -0.474 31.408 31.823 0.100 0.000 0.648 156 V HN 0.386 nan 8.190 nan 0.000 0.447 157 K N -0.585 119.814 120.400 -0.001 0.000 2.062 157 K HA -0.111 4.227 4.320 0.031 0.000 0.205 157 K C 1.721 178.269 176.600 -0.088 0.000 1.051 157 K CA 1.542 57.813 56.287 -0.027 0.000 0.941 157 K CB -0.071 32.421 32.500 -0.013 0.000 0.719 157 K HN 0.477 nan 8.250 nan 0.000 0.440 158 D N -1.360 118.942 120.400 -0.164 0.000 2.423 158 D HA 0.017 4.676 4.640 0.031 0.000 0.212 158 D C 0.940 176.884 176.300 -0.595 0.000 1.060 158 D CA 0.700 54.468 54.000 -0.386 0.000 0.872 158 D CB 0.510 41.010 40.800 -0.500 0.000 1.012 158 D HN 0.265 nan 8.370 nan 0.000 0.503 159 H N -0.485 118.493 119.070 -0.154 0.000 2.674 159 H HA 0.294 4.868 4.556 0.030 0.000 0.274 159 H C 1.071 176.336 175.328 -0.106 0.000 1.121 159 H CA 0.488 56.388 56.048 -0.248 0.000 1.132 159 H CB 1.338 30.706 29.762 -0.658 0.000 1.606 159 H HN 0.113 nan 8.280 nan 0.000 0.558 160 G N 1.472 110.294 108.800 0.037 0.000 2.147 160 G HA2 -0.269 3.710 3.960 0.031 0.000 0.244 160 G HA3 -0.269 3.710 3.960 0.031 0.000 0.244 160 G C 0.019 174.956 174.900 0.062 0.000 1.005 160 G CA 0.399 45.565 45.100 0.110 0.000 0.713 160 G HN 0.211 nan 8.290 nan 0.000 0.515 161 V N 1.312 121.201 119.914 -0.042 0.000 2.398 161 V HA 0.564 4.703 4.120 0.031 0.000 0.286 161 V C 0.520 176.511 176.094 -0.171 0.000 1.026 161 V CA -0.130 62.080 62.300 -0.149 0.000 0.868 161 V CB 1.766 33.415 31.823 -0.290 0.000 0.982 161 V HN 0.543 nan 8.190 nan 0.000 0.443 162 N N 1.694 120.289 118.700 -0.175 0.000 2.299 162 N HA 0.133 4.891 4.740 0.031 0.000 0.246 162 N C -0.364 175.136 175.510 -0.016 0.000 1.254 162 N CA -0.122 52.883 53.050 -0.075 0.000 0.879 162 N CB 0.990 39.460 38.487 -0.029 0.000 1.214 162 N HN 0.598 nan 8.380 nan 0.000 0.510 163 S N -1.075 114.507 115.700 -0.196 0.000 2.537 163 S HA 0.750 5.238 4.470 0.031 0.000 0.271 163 S C -1.381 172.997 174.600 -0.371 0.000 1.148 163 S CA -0.846 57.322 58.200 -0.054 0.000 0.868 163 S CB 0.929 64.220 63.200 0.151 0.000 1.115 163 S HN 0.031 nan 8.310 nan 0.000 0.461 164 F N 0.547 120.520 119.950 0.039 0.000 2.613 164 F HA 0.717 5.264 4.527 0.033 0.000 0.310 164 F C -0.666 175.129 175.800 -0.008 0.000 1.085 164 F CA -0.880 57.132 58.000 0.020 0.000 0.945 164 F CB 1.949 40.953 39.000 0.006 0.000 1.298 164 F HN 0.731 nan 8.300 nan 0.000 0.455 165 L N 3.404 124.723 121.223 0.160 0.000 2.346 165 L HA 0.921 5.280 4.340 0.031 0.000 0.274 165 L C -1.153 175.724 176.870 0.011 0.000 1.007 165 L CA -0.843 54.005 54.840 0.013 0.000 0.818 165 L CB 1.718 43.704 42.059 -0.122 0.000 1.284 165 L HN 0.540 nan 8.230 nan 0.000 0.424 166 V N 0.574 120.459 119.914 -0.048 0.000 3.001 166 V HA 0.603 4.742 4.120 0.031 0.000 0.314 166 V C -1.559 174.514 176.094 -0.034 0.000 1.099 166 V CA -0.755 61.565 62.300 0.033 0.000 0.989 166 V CB 1.855 33.687 31.823 0.014 0.000 1.040 166 V HN 0.641 nan 8.190 nan 0.000 0.434 167 Y N 1.642 122.012 120.300 0.115 0.000 2.350 167 Y HA 0.613 5.181 4.550 0.031 0.000 0.338 167 Y C 0.829 176.813 175.900 0.140 0.000 0.961 167 Y CA -0.752 57.455 58.100 0.178 0.000 1.100 167 Y CB 2.393 41.016 38.460 0.271 0.000 1.179 167 Y HN 0.579 nan 8.280 nan 0.000 0.454 168 M N 1.826 121.572 119.600 0.242 0.000 2.428 168 M HA 0.335 4.834 4.480 0.031 0.000 0.239 168 M C 0.424 176.797 176.300 0.123 0.000 1.121 168 M CA 0.182 55.575 55.300 0.155 0.000 1.019 168 M CB 0.472 33.131 32.600 0.099 0.000 1.485 168 M HN 0.676 nan 8.290 nan 0.000 0.484 169 A N -0.490 122.403 122.820 0.122 0.000 2.313 169 A HA 0.742 5.080 4.320 0.031 0.000 0.323 169 A C -0.583 176.912 177.584 -0.150 0.000 1.133 169 A CA -0.426 51.519 52.037 -0.153 0.000 0.847 169 A CB 0.536 19.290 19.000 -0.410 0.000 1.308 169 A HN 0.397 nan 8.150 nan 0.000 0.475 170 F N -1.290 118.691 119.950 0.051 0.000 2.691 170 F HA -0.115 4.431 4.527 0.031 0.000 0.403 170 F C 0.446 176.216 175.800 -0.050 0.000 1.094 170 F CA 0.731 58.706 58.000 -0.042 0.000 1.291 170 F CB -1.668 37.254 39.000 -0.132 0.000 1.773 170 F HN 0.721 nan 8.300 nan 0.000 0.763 171 K N 1.755 122.206 120.400 0.085 0.000 2.489 171 K HA 0.137 4.475 4.320 0.031 0.000 0.278 171 K C 0.565 177.181 176.600 0.026 0.000 1.000 171 K CA 0.661 56.981 56.287 0.055 0.000 1.012 171 K CB 0.319 32.840 32.500 0.034 0.000 0.903 171 K HN 0.408 nan 8.250 nan 0.000 0.485 172 D N 1.969 122.381 120.400 0.019 0.000 2.718 172 D HA -0.198 4.461 4.640 0.031 0.000 0.242 172 D C 0.358 176.615 176.300 -0.071 0.000 1.123 172 D CA 1.338 55.333 54.000 -0.009 0.000 0.690 172 D CB -0.596 40.197 40.800 -0.012 0.000 1.059 172 D HN 0.847 nan 8.370 nan 0.000 0.429 173 R N -1.444 118.995 120.500 -0.101 0.000 4.982 173 R HA 0.056 4.414 4.340 0.031 0.000 0.042 173 R C 0.139 176.270 176.300 -0.281 0.000 0.779 173 R CA -0.063 55.837 56.100 -0.334 0.000 1.886 173 R CB -0.340 29.611 30.300 -0.582 0.000 1.254 173 R HN -0.008 nan 8.270 nan 0.000 0.432 174 F N 1.830 121.762 119.950 -0.029 0.000 2.784 174 F HA 0.441 4.987 4.527 0.031 0.000 0.323 174 F C 0.312 176.164 175.800 0.088 0.000 1.085 174 F CA -0.248 57.710 58.000 -0.071 0.000 1.196 174 F CB -0.011 38.709 39.000 -0.467 0.000 1.053 174 F HN 0.144 nan 8.300 nan 0.000 0.578 175 Q N 1.939 121.904 119.800 0.276 0.000 2.263 175 Q HA 0.170 4.529 4.340 0.031 0.000 0.289 175 Q C -0.934 175.188 176.000 0.203 0.000 1.061 175 Q CA 0.022 55.965 55.803 0.234 0.000 0.927 175 Q CB 0.488 29.317 28.738 0.151 0.000 1.154 175 Q HN 0.040 nan 8.270 nan 0.000 0.378 176 L N 3.513 124.854 121.223 0.196 0.000 2.343 176 L HA 0.340 4.699 4.340 0.031 0.000 0.275 176 L C 0.624 177.560 176.870 0.109 0.000 1.056 176 L CA 0.035 54.965 54.840 0.150 0.000 0.804 176 L CB 1.424 43.546 42.059 0.106 0.000 1.203 176 L HN 0.810 nan 8.230 nan 0.000 0.440 177 T N -2.256 112.359 114.554 0.101 0.000 2.754 177 T HA 0.124 4.492 4.350 0.031 0.000 0.286 177 T C 0.774 175.508 174.700 0.057 0.000 0.997 177 T CA -0.525 61.621 62.100 0.077 0.000 0.982 177 T CB 0.573 69.488 68.868 0.078 0.000 1.027 177 T HN 0.522 nan 8.240 nan 0.000 0.529 178 D N -0.432 119.998 120.400 0.050 0.000 2.117 178 D HA -0.078 4.580 4.640 0.031 0.000 0.197 178 D C 2.180 178.516 176.300 0.061 0.000 0.987 178 D CA 0.977 55.006 54.000 0.048 0.000 0.829 178 D CB -0.774 40.050 40.800 0.040 0.000 0.961 178 D HN 0.692 nan 8.370 nan 0.000 0.460 179 C N 0.914 120.243 119.300 0.047 0.000 2.413 179 C HA -0.159 4.319 4.460 0.031 0.000 0.277 179 C C 2.565 177.610 174.990 0.091 0.000 1.228 179 C CA 1.080 60.125 59.018 0.046 0.000 1.731 179 C CB -1.054 26.707 27.740 0.036 0.000 2.042 179 C HN 0.337 nan 8.230 nan 0.000 0.468 180 Q N -0.150 119.698 119.800 0.080 0.000 2.181 180 Q HA -0.159 4.200 4.340 0.031 0.000 0.205 180 Q C 2.067 177.906 176.000 -0.270 0.000 0.980 180 Q CA 1.900 57.696 55.803 -0.012 0.000 0.862 180 Q CB -0.187 28.609 28.738 0.097 0.000 0.905 180 Q HN 0.755 nan 8.270 nan 0.000 0.429 181 I N -0.764 119.739 120.570 -0.112 0.000 2.333 181 I HA -0.249 3.940 4.170 0.031 0.000 0.246 181 I C 2.137 178.194 176.117 -0.099 0.000 1.106 181 I CA 0.776 61.994 61.300 -0.137 0.000 1.411 181 I CB -0.207 37.769 38.000 -0.041 0.000 1.082 181 I HN 0.176 nan 8.210 nan 0.000 0.420 182 Y N 2.023 122.253 120.300 -0.117 0.000 2.207 182 Y HA -0.297 4.272 4.550 0.031 0.000 0.287 182 Y C 2.345 178.188 175.900 -0.094 0.000 1.156 182 Y CA 1.819 59.873 58.100 -0.078 0.000 1.182 182 Y CB -0.187 38.256 38.460 -0.029 0.000 0.979 182 Y HN 0.205 nan 8.280 nan 0.000 0.521 183 E N -0.903 119.377 120.200 0.134 0.000 2.046 183 E HA -0.163 4.205 4.350 0.031 0.000 0.190 183 E C 2.263 178.747 176.600 -0.193 0.000 0.982 183 E CA 1.522 57.984 56.400 0.103 0.000 0.800 183 E CB -0.274 29.623 29.700 0.328 0.000 0.756 183 E HN 0.314 nan 8.360 nan 0.000 0.449 184 V N 1.424 120.928 119.914 -0.683 0.000 2.252 184 V HA -0.272 3.866 4.120 0.031 0.000 0.249 184 V C 2.278 178.159 176.094 -0.355 0.000 1.056 184 V CA 1.444 63.274 62.300 -0.785 0.000 1.022 184 V CB -0.461 30.848 31.823 -0.856 0.000 0.641 184 V HN 0.210 nan 8.190 nan 0.000 0.445 185 L N 0.269 121.330 121.223 -0.270 0.000 2.131 185 L HA -0.110 4.248 4.340 0.031 0.000 0.210 185 L C 2.580 179.355 176.870 -0.158 0.000 1.092 185 L CA 1.839 56.570 54.840 -0.182 0.000 0.759 185 L CB -1.147 40.808 42.059 -0.173 0.000 0.903 185 L HN 0.308 nan 8.230 nan 0.000 0.435 186 S N -1.249 114.337 115.700 -0.189 0.000 2.383 186 S HA -0.119 4.369 4.470 0.031 0.000 0.227 186 S C 2.091 176.664 174.600 -0.044 0.000 1.026 186 S CA 1.141 59.264 58.200 -0.129 0.000 0.981 186 S CB -0.259 62.863 63.200 -0.129 0.000 0.818 186 S HN 0.234 nan 8.310 nan 0.000 0.472 187 V N 2.121 122.011 119.914 -0.040 0.000 2.270 187 V HA -0.139 4.000 4.120 0.031 0.000 0.245 187 V C 2.107 178.173 176.094 -0.046 0.000 1.043 187 V CA 1.457 63.751 62.300 -0.010 0.000 1.014 187 V CB -0.691 31.153 31.823 0.035 0.000 0.645 187 V HN 0.405 nan 8.190 nan 0.000 0.447 188 I N -0.142 120.375 120.570 -0.089 0.000 2.145 188 I HA -0.345 3.843 4.170 0.031 0.000 0.244 188 I C 2.775 178.915 176.117 0.039 0.000 1.075 188 I CA 2.140 63.414 61.300 -0.043 0.000 1.332 188 I CB -0.484 37.507 38.000 -0.015 0.000 1.033 188 I HN 0.239 nan 8.210 nan 0.000 0.410 189 R N 0.860 121.397 120.500 0.063 0.000 2.096 189 R HA -0.236 4.123 4.340 0.031 0.000 0.240 189 R C 1.740 178.145 176.300 0.175 0.000 1.139 189 R CA 2.337 58.536 56.100 0.166 0.000 0.952 189 R CB -0.308 30.046 30.300 0.089 0.000 0.854 189 R HN 0.349 nan 8.270 nan 0.000 0.436 190 D N 0.025 120.483 120.400 0.098 0.000 2.269 190 D HA -0.092 4.567 4.640 0.031 0.000 0.208 190 D C 1.699 178.059 176.300 0.100 0.000 0.963 190 D CA 0.809 54.881 54.000 0.120 0.000 0.864 190 D CB 0.054 40.903 40.800 0.081 0.000 0.936 190 D HN 0.356 nan 8.370 nan 0.000 0.505 191 I N -0.306 120.248 120.570 -0.026 0.000 3.427 191 I HA 0.031 4.220 4.170 0.031 0.000 0.288 191 I C 0.863 176.652 176.117 -0.546 0.000 1.249 191 I CA 0.309 61.532 61.300 -0.128 0.000 1.421 191 I CB 0.265 38.220 38.000 -0.076 0.000 1.086 191 I HN 0.055 nan 8.210 nan 0.000 0.448 192 G N 1.945 110.265 108.800 -0.801 0.000 2.272 192 G HA2 -0.188 3.791 3.960 0.031 0.000 0.280 192 G HA3 -0.188 3.791 3.960 0.031 0.000 0.280 192 G C 0.096 174.483 174.900 -0.854 0.000 1.067 192 G CA 0.271 44.294 45.100 -1.795 0.000 0.902 192 G HN 0.590 nan 8.290 nan 0.000 0.500 193 A N -1.011 121.699 122.820 -0.184 0.000 2.309 193 A HA 0.933 5.272 4.320 0.031 0.000 0.317 193 A C -0.136 177.590 177.584 0.237 0.000 1.134 193 A CA -0.829 51.255 52.037 0.079 0.000 0.866 193 A CB 1.034 20.188 19.000 0.256 0.000 1.329 193 A HN 0.744 nan 8.150 nan 0.000 0.477 194 I N 0.590 121.287 120.570 0.213 0.000 2.359 194 I HA 0.506 4.694 4.170 0.031 0.000 0.294 194 I C 0.627 176.850 176.117 0.178 0.000 0.987 194 I CA 0.015 61.421 61.300 0.177 0.000 1.225 194 I CB 1.680 39.749 38.000 0.116 0.000 1.366 194 I HN 0.610 nan 8.210 nan 0.000 0.466 195 A N 6.439 129.345 122.820 0.144 0.000 2.269 195 A HA 0.569 4.907 4.320 0.031 0.000 0.302 195 A C -0.227 177.437 177.584 0.133 0.000 1.266 195 A CA -0.443 51.665 52.037 0.119 0.000 0.894 195 A CB 0.041 19.075 19.000 0.056 0.000 1.147 195 A HN 0.729 nan 8.150 nan 0.000 0.537 196 Q N 0.855 120.715 119.800 0.100 0.000 2.245 196 Q HA 0.590 4.949 4.340 0.031 0.000 0.256 196 Q C -0.891 175.137 176.000 0.046 0.000 0.942 196 Q CA -0.552 55.313 55.803 0.103 0.000 0.896 196 Q CB 2.538 31.254 28.738 -0.036 0.000 1.272 196 Q HN 0.547 nan 8.270 nan 0.000 0.442 197 V N 1.637 121.583 119.914 0.053 0.000 2.680 197 V HA 0.269 4.408 4.120 0.031 0.000 0.309 197 V C -1.418 174.651 176.094 -0.042 0.000 1.052 197 V CA -0.674 61.619 62.300 -0.012 0.000 0.908 197 V CB 1.834 33.666 31.823 0.015 0.000 1.001 197 V HN 0.884 nan 8.190 nan 0.000 0.431 198 H N 5.302 124.238 119.070 -0.222 0.000 2.761 198 H HA 0.672 5.246 4.556 0.031 0.000 0.284 198 H C 0.107 175.405 175.328 -0.050 0.000 1.105 198 H CA 0.195 56.154 56.048 -0.149 0.000 1.352 198 H CB 1.103 30.718 29.762 -0.245 0.000 1.423 198 H HN 0.832 nan 8.280 nan 0.000 0.464 199 A N 5.700 128.427 122.820 -0.155 0.000 2.838 199 A HA 0.315 4.653 4.320 0.031 0.000 0.337 199 A C -0.513 177.037 177.584 -0.058 0.000 1.383 199 A CA -0.582 51.428 52.037 -0.046 0.000 0.985 199 A CB 0.019 18.991 19.000 -0.047 0.000 1.157 199 A HN 0.871 nan 8.150 nan 0.000 0.497 200 E N 0.783 121.010 120.200 0.045 0.000 2.367 200 E HA 0.208 4.577 4.350 0.031 0.000 0.273 200 E C -0.947 175.669 176.600 0.027 0.000 0.903 200 E CA -1.055 55.357 56.400 0.019 0.000 0.764 200 E CB 1.581 31.298 29.700 0.028 0.000 1.252 200 E HN 0.483 nan 8.360 nan 0.000 0.446 201 N N 1.296 119.997 118.700 0.001 0.000 2.415 201 N HA 0.035 4.794 4.740 0.031 0.000 0.250 201 N C 0.723 176.226 175.510 -0.013 0.000 1.127 201 N CA 0.144 53.195 53.050 0.002 0.000 0.945 201 N CB 1.115 39.601 38.487 -0.002 0.000 1.196 201 N HN 0.764 nan 8.380 nan 0.000 0.499 202 G N 3.135 111.928 108.800 -0.011 0.000 2.450 202 G HA2 -0.252 3.726 3.960 0.031 0.000 0.220 202 G HA3 -0.252 3.726 3.960 0.031 0.000 0.220 202 G C 0.990 175.884 174.900 -0.009 0.000 1.130 202 G CA 0.585 45.667 45.100 -0.030 0.000 0.760 202 G HN 0.521 nan 8.290 nan 0.000 0.557 203 D N 0.248 120.650 120.400 0.005 0.000 2.123 203 D HA 0.007 4.666 4.640 0.031 0.000 0.200 203 D C 2.534 178.836 176.300 0.003 0.000 0.976 203 D CA 0.294 54.300 54.000 0.009 0.000 0.831 203 D CB -0.092 40.717 40.800 0.015 0.000 0.974 203 D HN 0.340 nan 8.370 nan 0.000 0.469 204 I N 0.522 121.091 120.570 -0.002 0.000 2.226 204 I HA -0.219 3.970 4.170 0.031 0.000 0.245 204 I C 2.150 178.262 176.117 -0.008 0.000 1.100 204 I CA 0.843 62.140 61.300 -0.005 0.000 1.374 204 I CB -0.179 37.815 38.000 -0.010 0.000 1.057 204 I HN 0.015 nan 8.210 nan 0.000 0.413 205 I N 0.774 121.334 120.570 -0.016 0.000 2.286 205 I HA -0.277 3.911 4.170 0.031 0.000 0.248 205 I C 2.821 178.942 176.117 0.006 0.000 1.115 205 I CA 1.200 62.489 61.300 -0.018 0.000 1.392 205 I CB -0.472 37.503 38.000 -0.041 0.000 1.065 205 I HN 0.186 nan 8.210 nan 0.000 0.418 206 A N 0.550 123.374 122.820 0.006 0.000 1.908 206 A HA -0.218 4.120 4.320 0.031 0.000 0.218 206 A C 2.219 179.812 177.584 0.016 0.000 1.181 206 A CA 1.656 53.701 52.037 0.014 0.000 0.627 206 A CB -0.417 18.590 19.000 0.012 0.000 0.818 206 A HN 0.353 nan 8.150 nan 0.000 0.445 207 E N -0.147 120.060 120.200 0.012 0.000 2.152 207 E HA -0.115 4.254 4.350 0.031 0.000 0.192 207 E C 1.758 178.370 176.600 0.020 0.000 0.983 207 E CA 0.902 57.310 56.400 0.013 0.000 0.818 207 E CB -0.229 29.476 29.700 0.008 0.000 0.758 207 E HN 0.630 nan 8.360 nan 0.000 0.467 208 E N 0.617 120.830 120.200 0.022 0.000 2.299 208 E HA -0.038 4.331 4.350 0.031 0.000 0.193 208 E C 1.988 178.636 176.600 0.079 0.000 0.998 208 E CA 0.217 56.636 56.400 0.031 0.000 0.851 208 E CB 0.090 29.793 29.700 0.005 0.000 0.795 208 E HN 0.381 nan 8.360 nan 0.000 0.492 209 Q N 0.274 120.131 119.800 0.095 0.000 2.050 209 Q HA -0.156 4.203 4.340 0.031 0.000 0.202 209 Q C 2.211 178.263 176.000 0.085 0.000 0.980 209 Q CA 1.049 56.946 55.803 0.157 0.000 0.840 209 Q CB 0.071 28.859 28.738 0.084 0.000 0.898 209 Q HN 0.132 nan 8.270 nan 0.000 0.424 210 Q N 0.469 120.291 119.800 0.036 0.000 2.020 210 Q HA -0.158 4.201 4.340 0.031 0.000 0.202 210 Q C 2.028 178.049 176.000 0.035 0.000 0.982 210 Q CA 1.362 57.174 55.803 0.015 0.000 0.838 210 Q CB -0.354 28.387 28.738 0.006 0.000 0.899 210 Q HN 0.274 nan 8.270 nan 0.000 0.423 211 R N 0.081 120.606 120.500 0.040 0.000 2.139 211 R HA -0.138 4.221 4.340 0.031 0.000 0.243 211 R C 2.027 178.363 176.300 0.061 0.000 1.145 211 R CA 1.012 57.136 56.100 0.041 0.000 0.976 211 R CB -0.002 30.316 30.300 0.031 0.000 0.866 211 R HN 0.194 nan 8.270 nan 0.000 0.449 212 I N 0.520 121.150 120.570 0.100 0.000 2.406 212 I HA -0.185 4.003 4.170 0.031 0.000 0.249 212 I C 2.212 178.431 176.117 0.169 0.000 1.122 212 I CA 0.911 62.294 61.300 0.139 0.000 1.431 212 I CB -0.910 37.202 38.000 0.186 0.000 1.087 212 I HN 0.248 nan 8.210 nan 0.000 0.424 213 L N 0.460 121.769 121.223 0.142 0.000 2.093 213 L HA -0.204 4.155 4.340 0.031 0.000 0.208 213 L C 2.033 178.927 176.870 0.040 0.000 1.085 213 L CA 1.257 56.134 54.840 0.063 0.000 0.755 213 L CB -0.514 41.512 42.059 -0.054 0.000 0.904 213 L HN 0.194 nan 8.230 nan 0.000 0.435 214 D N -0.146 120.275 120.400 0.034 0.000 2.219 214 D HA -0.127 4.531 4.640 0.031 0.000 0.205 214 D C 2.027 178.345 176.300 0.032 0.000 0.970 214 D CA 0.791 54.806 54.000 0.025 0.000 0.851 214 D CB -0.006 40.805 40.800 0.019 0.000 0.943 214 D HN 0.122 nan 8.370 nan 0.000 0.488 215 L N -0.344 120.905 121.223 0.044 0.000 2.456 215 L HA 0.122 4.481 4.340 0.031 0.000 0.224 215 L C 1.839 178.737 176.870 0.046 0.000 1.148 215 L CA 1.130 55.996 54.840 0.043 0.000 0.825 215 L CB -0.823 41.265 42.059 0.048 0.000 0.937 215 L HN 0.242 nan 8.230 nan 0.000 0.450 216 G N -0.791 108.041 108.800 0.052 0.000 2.157 216 G HA2 -0.260 3.718 3.960 0.031 0.000 0.239 216 G HA3 -0.260 3.718 3.960 0.031 0.000 0.239 216 G C 0.441 175.387 174.900 0.078 0.000 0.982 216 G CA 0.004 45.136 45.100 0.054 0.000 0.650 216 G HN 0.293 nan 8.290 nan 0.000 0.527 217 I N 2.877 123.508 120.570 0.102 0.000 2.243 217 I HA 0.260 4.448 4.170 0.031 0.000 0.297 217 I C 1.685 177.942 176.117 0.233 0.000 1.161 217 I CA 0.574 61.950 61.300 0.126 0.000 1.298 217 I CB 0.682 38.737 38.000 0.091 0.000 1.475 217 I HN 0.241 nan 8.210 nan 0.000 0.561 218 T N 0.145 114.823 114.554 0.206 0.000 3.069 218 T HA 0.208 4.577 4.350 0.031 0.000 0.252 218 T C 0.891 175.813 174.700 0.370 0.000 1.053 218 T CA -0.256 62.004 62.100 0.266 0.000 0.964 218 T CB 0.248 69.194 68.868 0.131 0.000 1.005 218 T HN 0.485 nan 8.240 nan 0.000 0.532 219 G N 1.962 110.914 108.800 0.253 0.000 2.528 219 G HA2 0.502 4.481 3.960 0.031 0.000 0.289 219 G HA3 0.502 4.481 3.960 0.031 0.000 0.289 219 G C -1.843 173.078 174.900 0.035 0.000 1.192 219 G CA -1.731 43.478 45.100 0.182 0.000 0.921 219 G HN -0.027 nan 8.290 nan 0.000 0.512 220 P HA -0.057 nan 4.420 nan 0.000 0.223 220 P C 1.734 178.786 177.300 -0.414 0.000 1.151 220 P CA 0.946 63.921 63.100 -0.209 0.000 0.787 220 P CB 0.235 31.741 31.700 -0.322 0.000 0.788 221 E N 0.283 120.145 120.200 -0.563 0.000 2.204 221 E HA -0.141 4.228 4.350 0.031 0.000 0.195 221 E C 2.068 178.179 176.600 -0.816 0.000 0.990 221 E CA 1.774 57.600 56.400 -0.957 0.000 0.821 221 E CB -1.730 27.125 29.700 -1.409 0.000 0.750 221 E HN 0.205 nan 8.360 nan 0.000 0.477 222 G N 0.621 108.961 108.800 -0.766 0.000 2.462 222 G HA2 -0.349 3.630 3.960 0.031 0.000 0.220 222 G HA3 -0.349 3.630 3.960 0.031 0.000 0.220 222 G C 1.485 175.364 174.900 -1.701 0.000 1.121 222 G CA 1.178 45.587 45.100 -1.152 0.000 0.758 222 G HN 0.527 nan 8.290 nan 0.000 0.559 223 H N -0.565 117.581 119.070 -1.540 0.000 2.357 223 H HA 0.088 4.663 4.556 0.031 0.000 0.301 223 H C 2.450 177.407 175.328 -0.618 0.000 1.082 223 H CA 1.552 57.075 56.048 -0.875 0.000 1.342 223 H CB -0.126 29.381 29.762 -0.425 0.000 1.389 223 H HN 0.093 nan 8.280 nan 0.000 0.511 224 V N 0.160 119.611 119.914 -0.772 0.000 2.407 224 V HA -0.123 4.015 4.120 0.031 0.000 0.245 224 V C 2.241 178.105 176.094 -0.384 0.000 1.041 224 V CA 1.551 63.469 62.300 -0.636 0.000 1.040 224 V CB -0.418 30.969 31.823 -0.727 0.000 0.671 224 V HN 0.485 nan 8.190 nan 0.000 0.455 225 L N 0.918 121.922 121.223 -0.365 0.000 2.127 225 L HA -0.129 4.229 4.340 0.031 0.000 0.211 225 L C 2.601 179.357 176.870 -0.189 0.000 1.089 225 L CA 1.931 56.654 54.840 -0.195 0.000 0.757 225 L CB -0.785 41.184 42.059 -0.151 0.000 0.899 225 L HN 0.570 nan 8.230 nan 0.000 0.434 226 S N -0.239 115.298 115.700 -0.271 0.000 2.561 226 S HA -0.016 4.472 4.470 0.031 0.000 0.225 226 S C 1.073 175.575 174.600 -0.164 0.000 0.977 226 S CA 0.039 58.143 58.200 -0.159 0.000 0.926 226 S CB -0.030 63.132 63.200 -0.064 0.000 0.769 226 S HN 0.439 nan 8.310 nan 0.000 0.533 227 R N 1.798 122.164 120.500 -0.223 0.000 2.655 227 R HA 0.358 4.717 4.340 0.031 0.000 0.261 227 R C -2.984 173.235 176.300 -0.135 0.000 1.624 227 R CA -1.397 54.593 56.100 -0.183 0.000 1.655 227 R CB 1.359 31.497 30.300 -0.270 0.000 1.356 227 R HN 0.380 nan 8.270 nan 0.000 0.684 228 P HA -0.018 nan 4.420 nan 0.000 0.274 228 P C 0.265 177.536 177.300 -0.049 0.000 1.246 228 P CA -0.167 62.896 63.100 -0.061 0.000 0.795 228 P CB 0.922 32.596 31.700 -0.044 0.000 1.006 229 E N 0.731 120.910 120.200 -0.034 0.000 2.267 229 E HA -0.252 4.116 4.350 0.031 0.000 0.197 229 E C 0.914 177.493 176.600 -0.035 0.000 0.998 229 E CA 1.330 57.712 56.400 -0.030 0.000 0.830 229 E CB -0.381 29.304 29.700 -0.026 0.000 0.751 229 E HN 0.297 nan 8.360 nan 0.000 0.491 230 E N 0.725 120.904 120.200 -0.036 0.000 2.160 230 E HA -0.187 4.182 4.350 0.031 0.000 0.195 230 E C 2.253 178.835 176.600 -0.030 0.000 0.991 230 E CA 1.698 58.079 56.400 -0.033 0.000 0.810 230 E CB -0.264 29.418 29.700 -0.031 0.000 0.742 230 E HN 0.500 nan 8.360 nan 0.000 0.466 231 V N -1.232 118.662 119.914 -0.033 0.000 2.871 231 V HA -0.059 4.080 4.120 0.031 0.000 0.256 231 V C 2.020 178.097 176.094 -0.028 0.000 1.082 231 V CA 1.731 64.013 62.300 -0.030 0.000 1.105 231 V CB -0.067 31.735 31.823 -0.036 0.000 0.713 231 V HN 0.177 nan 8.190 nan 0.000 0.473 232 E N 1.175 121.355 120.200 -0.033 0.000 2.076 232 E HA -0.061 4.308 4.350 0.031 0.000 0.190 232 E C 2.178 178.759 176.600 -0.031 0.000 0.979 232 E CA 1.210 57.588 56.400 -0.037 0.000 0.807 232 E CB -0.097 29.579 29.700 -0.040 0.000 0.761 232 E HN 0.655 nan 8.360 nan 0.000 0.454 233 A N 1.633 124.436 122.820 -0.028 0.000 1.930 233 A HA -0.170 4.168 4.320 0.031 0.000 0.217 233 A C 2.097 179.668 177.584 -0.021 0.000 1.175 233 A CA 1.310 53.332 52.037 -0.025 0.000 0.627 233 A CB -0.463 18.520 19.000 -0.029 0.000 0.815 233 A HN 0.297 nan 8.150 nan 0.000 0.443 234 E N 0.513 120.701 120.200 -0.019 0.000 2.038 234 E HA -0.197 4.171 4.350 0.031 0.000 0.195 234 E C 2.204 178.798 176.600 -0.008 0.000 1.000 234 E CA 1.494 57.886 56.400 -0.013 0.000 0.803 234 E CB -0.327 29.366 29.700 -0.012 0.000 0.750 234 E HN 0.464 nan 8.360 nan 0.000 0.448 235 A N 0.588 123.403 122.820 -0.008 0.000 1.969 235 A HA -0.096 4.243 4.320 0.031 0.000 0.218 235 A C 2.526 180.108 177.584 -0.003 0.000 1.169 235 A CA 1.344 53.381 52.037 0.000 0.000 0.635 235 A CB -0.506 18.498 19.000 0.007 0.000 0.810 235 A HN 0.201 nan 8.150 nan 0.000 0.445 236 V N 1.071 120.977 119.914 -0.013 0.000 2.427 236 V HA -0.248 3.890 4.120 0.031 0.000 0.248 236 V C 2.443 178.529 176.094 -0.014 0.000 1.051 236 V CA 2.039 64.330 62.300 -0.016 0.000 1.048 236 V CB -0.919 30.891 31.823 -0.022 0.000 0.666 236 V HN 0.762 nan 8.190 nan 0.000 0.456 237 N N 0.329 119.021 118.700 -0.012 0.000 2.244 237 N HA -0.205 4.554 4.740 0.031 0.000 0.183 237 N C 2.102 177.608 175.510 -0.006 0.000 1.016 237 N CA 1.436 54.479 53.050 -0.011 0.000 0.866 237 N CB 0.078 38.558 38.487 -0.011 0.000 0.980 237 N HN 0.429 nan 8.380 nan 0.000 0.430 238 R N 0.589 121.089 120.500 -0.000 0.000 2.066 238 R HA 0.008 4.366 4.340 0.031 0.000 0.232 238 R C 2.285 178.590 176.300 0.008 0.000 1.131 238 R CA 1.453 57.558 56.100 0.008 0.000 0.955 238 R CB -0.349 29.959 30.300 0.013 0.000 0.851 238 R HN 0.199 nan 8.270 nan 0.000 0.432 239 A N 1.018 123.840 122.820 0.004 0.000 1.883 239 A HA -0.164 4.175 4.320 0.031 0.000 0.217 239 A C 2.193 179.773 177.584 -0.007 0.000 1.186 239 A CA 1.707 53.745 52.037 0.002 0.000 0.624 239 A CB -0.681 18.320 19.000 0.003 0.000 0.822 239 A HN 0.386 nan 8.150 nan 0.000 0.444 240 I N -0.285 120.278 120.570 -0.013 0.000 2.163 240 I HA -0.269 3.920 4.170 0.031 0.000 0.243 240 I C 2.617 178.723 176.117 -0.019 0.000 1.085 240 I CA 1.854 63.140 61.300 -0.023 0.000 1.347 240 I CB -0.894 37.088 38.000 -0.031 0.000 1.044 240 I HN 0.294 nan 8.210 nan 0.000 0.408 241 T N 1.325 115.874 114.554 -0.008 0.000 2.652 241 T HA -0.171 4.198 4.350 0.031 0.000 0.267 241 T C 1.916 176.623 174.700 0.013 0.000 1.039 241 T CA 1.580 63.682 62.100 0.003 0.000 1.153 241 T CB -0.385 68.490 68.868 0.012 0.000 0.863 241 T HN 0.254 nan 8.240 nan 0.000 0.428 242 I N 1.307 121.889 120.570 0.020 0.000 2.286 242 I HA -0.175 4.014 4.170 0.031 0.000 0.248 242 I C 2.873 178.973 176.117 -0.028 0.000 1.115 242 I CA 1.059 62.380 61.300 0.034 0.000 1.392 242 I CB -0.449 37.578 38.000 0.045 0.000 1.065 242 I HN 0.208 nan 8.210 nan 0.000 0.418 243 A N 0.941 123.738 122.820 -0.037 0.000 1.873 243 A HA -0.185 4.154 4.320 0.031 0.000 0.215 243 A C 2.112 179.656 177.584 -0.066 0.000 1.186 243 A CA 1.707 53.708 52.037 -0.061 0.000 0.616 243 A CB -0.616 18.357 19.000 -0.045 0.000 0.823 243 A HN 0.388 nan 8.150 nan 0.000 0.442 244 N N -0.037 118.634 118.700 -0.049 0.000 2.084 244 N HA -0.140 4.619 4.740 0.031 0.000 0.190 244 N C 1.626 177.115 175.510 -0.036 0.000 1.030 244 N CA 1.328 54.350 53.050 -0.046 0.000 0.849 244 N CB -0.412 38.054 38.487 -0.035 0.000 1.012 244 N HN 0.387 nan 8.380 nan 0.000 0.423 245 Q N -0.072 119.719 119.800 -0.016 0.000 2.439 245 Q HA 0.006 4.364 4.340 0.031 0.000 0.211 245 Q C 1.165 177.143 176.000 -0.036 0.000 0.978 245 Q CA 0.874 56.684 55.803 0.013 0.000 0.897 245 Q CB -0.289 28.500 28.738 0.084 0.000 0.956 245 Q HN 0.329 nan 8.270 nan 0.000 0.483 246 T N -0.410 114.071 114.554 -0.121 0.000 2.971 246 T HA 0.024 4.393 4.350 0.031 0.000 0.252 246 T C 0.220 174.838 174.700 -0.136 0.000 1.022 246 T CA 0.135 62.097 62.100 -0.231 0.000 0.980 246 T CB 0.110 68.755 68.868 -0.371 0.000 1.044 246 T HN 0.353 nan 8.240 nan 0.000 0.501 247 N N 1.027 119.671 118.700 -0.094 0.000 2.738 247 N HA -0.163 4.595 4.740 0.031 0.000 0.249 247 N C -0.714 174.746 175.510 -0.082 0.000 1.047 247 N CA 0.496 53.501 53.050 -0.075 0.000 0.707 247 N CB -1.841 36.617 38.487 -0.047 0.000 0.937 247 N HN 0.441 nan 8.380 nan 0.000 0.545 248 C N 1.633 120.876 119.300 -0.095 0.000 2.351 248 C HA 0.690 5.169 4.460 0.031 0.000 0.326 248 C C -2.194 172.740 174.990 -0.093 0.000 1.272 248 C CA -1.802 57.165 59.018 -0.085 0.000 1.650 248 C CB 0.807 28.503 27.740 -0.074 0.000 2.257 248 C HN 0.458 nan 8.230 nan 0.000 0.505 249 P HA 0.277 nan 4.420 nan 0.000 0.271 249 P C -0.988 176.338 177.300 0.043 0.000 1.220 249 P CA 0.059 63.111 63.100 -0.079 0.000 0.768 249 P CB 0.984 32.572 31.700 -0.186 0.000 0.848 250 L N 4.658 125.939 121.223 0.097 0.000 2.323 250 L HA 0.685 5.044 4.340 0.031 0.000 0.265 250 L C -1.486 175.551 176.870 0.278 0.000 1.012 250 L CA -1.058 53.865 54.840 0.139 0.000 0.820 250 L CB 2.010 44.098 42.059 0.049 0.000 1.334 250 L HN 0.308 nan 8.230 nan 0.000 0.427 251 Y N 4.302 124.664 120.300 0.104 0.000 2.298 251 Y HA 0.539 5.107 4.550 0.030 0.000 0.322 251 Y C -1.576 174.369 175.900 0.074 0.000 1.138 251 Y CA -1.009 57.172 58.100 0.136 0.000 1.127 251 Y CB 0.994 39.532 38.460 0.129 0.000 1.178 251 Y HN 0.370 nan 8.280 nan 0.000 0.428 252 I N 6.335 126.870 120.570 -0.058 0.000 2.297 252 I HA 0.209 4.398 4.170 0.031 0.000 0.291 252 I C 0.537 176.635 176.117 -0.031 0.000 1.033 252 I CA -0.322 60.969 61.300 -0.015 0.000 1.253 252 I CB 0.876 38.848 38.000 -0.047 0.000 1.396 252 I HN 0.707 nan 8.210 nan 0.000 0.476 253 T N 3.078 117.698 114.554 0.110 0.000 2.899 253 T HA 0.285 4.653 4.350 0.031 0.000 0.295 253 T C 0.427 175.191 174.700 0.106 0.000 1.033 253 T CA -0.730 61.480 62.100 0.184 0.000 1.084 253 T CB 0.594 69.571 68.868 0.182 0.000 0.979 253 T HN 0.576 nan 8.240 nan 0.000 0.532 254 K N -0.054 120.457 120.400 0.185 0.000 3.419 254 K HA -0.109 4.230 4.320 0.031 0.000 0.272 254 K C -0.522 176.107 176.600 0.047 0.000 0.973 254 K CA -0.047 56.303 56.287 0.104 0.000 0.749 254 K CB -2.038 30.508 32.500 0.075 0.000 1.403 254 K HN 0.523 nan 8.250 nan 0.000 0.456 255 V N 2.579 122.524 119.914 0.051 0.000 2.421 255 V HA -0.042 4.097 4.120 0.031 0.000 0.271 255 V C 1.314 177.446 176.094 0.064 0.000 1.031 255 V CA 0.414 62.737 62.300 0.038 0.000 1.032 255 V CB 0.834 32.675 31.823 0.030 0.000 1.009 255 V HN 0.401 nan 8.190 nan 0.000 0.477 256 M N 3.127 122.761 119.600 0.056 0.000 2.331 256 M HA 0.212 4.710 4.480 0.031 0.000 0.266 256 M C 0.604 176.950 176.300 0.077 0.000 1.055 256 M CA 0.314 55.661 55.300 0.079 0.000 1.048 256 M CB 0.302 32.949 32.600 0.078 0.000 1.460 256 M HN 0.744 nan 8.290 nan 0.000 0.519 257 S N -1.072 114.661 115.700 0.056 0.000 2.564 257 S HA 0.533 5.021 4.470 0.031 0.000 0.274 257 S C 0.490 175.096 174.600 0.010 0.000 1.124 257 S CA -0.839 57.377 58.200 0.027 0.000 0.869 257 S CB 2.658 65.858 63.200 -0.000 0.000 1.105 257 S HN 0.108 nan 8.310 nan 0.000 0.472 258 K N 1.309 121.658 120.400 -0.087 0.000 1.991 258 K HA -0.090 4.249 4.320 0.031 0.000 0.212 258 K C 2.233 178.694 176.600 -0.231 0.000 1.049 258 K CA 1.892 57.985 56.287 -0.325 0.000 0.932 258 K CB -0.673 31.453 32.500 -0.624 0.000 0.717 258 K HN 0.550 nan 8.250 nan 0.000 0.441 259 S N 0.875 116.474 115.700 -0.169 0.000 2.378 259 S HA -0.263 4.226 4.470 0.031 0.000 0.229 259 S C 2.236 176.812 174.600 -0.040 0.000 1.052 259 S CA 2.129 60.272 58.200 -0.095 0.000 1.084 259 S CB -0.497 62.660 63.200 -0.071 0.000 0.950 259 S HN 0.557 nan 8.310 nan 0.000 0.440 260 S N 1.972 117.659 115.700 -0.021 0.000 2.345 260 S HA -0.010 4.479 4.470 0.031 0.000 0.220 260 S C 2.102 176.715 174.600 0.022 0.000 1.031 260 S CA 1.230 59.428 58.200 -0.004 0.000 0.996 260 S CB -0.771 62.425 63.200 -0.007 0.000 0.882 260 S HN 0.535 nan 8.310 nan 0.000 0.445 261 A N 1.687 124.546 122.820 0.065 0.000 1.948 261 A HA -0.154 4.185 4.320 0.031 0.000 0.220 261 A C 2.162 179.827 177.584 0.135 0.000 1.177 261 A CA 2.152 54.261 52.037 0.121 0.000 0.636 261 A CB -1.080 18.067 19.000 0.246 0.000 0.815 261 A HN 0.704 nan 8.150 nan 0.000 0.449 262 E N -0.277 120.015 120.200 0.153 0.000 2.107 262 E HA -0.077 4.291 4.350 0.031 0.000 0.191 262 E C 1.741 178.371 176.600 0.051 0.000 0.982 262 E CA 1.269 57.751 56.400 0.137 0.000 0.809 262 E CB -0.381 29.387 29.700 0.113 0.000 0.756 262 E HN 0.223 nan 8.360 nan 0.000 0.459 263 V N 0.831 120.758 119.914 0.022 0.000 2.343 263 V HA -0.263 3.876 4.120 0.031 0.000 0.247 263 V C 2.309 178.396 176.094 -0.013 0.000 1.051 263 V CA 1.898 64.197 62.300 -0.002 0.000 1.036 263 V CB -0.435 31.382 31.823 -0.011 0.000 0.654 263 V HN 0.351 nan 8.190 nan 0.000 0.451 264 I N 0.235 120.797 120.570 -0.013 0.000 2.286 264 I HA -0.233 3.955 4.170 0.031 0.000 0.248 264 I C 2.643 178.733 176.117 -0.046 0.000 1.115 264 I CA 1.386 62.662 61.300 -0.040 0.000 1.392 264 I CB -0.694 37.280 38.000 -0.043 0.000 1.065 264 I HN 0.293 nan 8.210 nan 0.000 0.418 265 A N 0.573 123.383 122.820 -0.016 0.000 1.845 265 A HA -0.233 4.105 4.320 0.031 0.000 0.215 265 A C 2.316 179.883 177.584 -0.029 0.000 1.195 265 A CA 1.460 53.484 52.037 -0.021 0.000 0.616 265 A CB -0.643 18.366 19.000 0.014 0.000 0.832 265 A HN 0.366 nan 8.150 nan 0.000 0.443 266 Q N -0.448 119.343 119.800 -0.013 0.000 2.112 266 Q HA -0.196 4.162 4.340 0.031 0.000 0.206 266 Q C 2.434 178.412 176.000 -0.036 0.000 0.987 266 Q CA 1.760 57.551 55.803 -0.019 0.000 0.858 266 Q CB -0.898 27.834 28.738 -0.009 0.000 0.905 266 Q HN 0.671 nan 8.270 nan 0.000 0.420 267 A N 1.402 124.195 122.820 -0.044 0.000 1.883 267 A HA -0.224 4.115 4.320 0.031 0.000 0.217 267 A C 2.141 179.675 177.584 -0.084 0.000 1.186 267 A CA 1.660 53.661 52.037 -0.059 0.000 0.624 267 A CB -0.519 18.445 19.000 -0.062 0.000 0.822 267 A HN 0.334 nan 8.150 nan 0.000 0.444 268 R N -0.442 119.997 120.500 -0.101 0.000 2.193 268 R HA -0.040 4.319 4.340 0.031 0.000 0.229 268 R C 1.945 178.186 176.300 -0.099 0.000 1.110 268 R CA 1.222 57.245 56.100 -0.128 0.000 0.988 268 R CB -0.196 30.016 30.300 -0.148 0.000 0.871 268 R HN 0.440 nan 8.270 nan 0.000 0.458 269 K N 0.692 121.049 120.400 -0.072 0.000 2.365 269 K HA -0.053 4.286 4.320 0.031 0.000 0.199 269 K C 1.337 177.904 176.600 -0.054 0.000 1.045 269 K CA 0.848 57.100 56.287 -0.058 0.000 0.962 269 K CB 0.203 32.678 32.500 -0.042 0.000 0.759 269 K HN 0.103 nan 8.250 nan 0.000 0.469 270 K N -0.705 119.661 120.400 -0.057 0.000 2.404 270 K HA 0.033 4.372 4.320 0.031 0.000 0.194 270 K C 0.676 177.239 176.600 -0.062 0.000 1.023 270 K CA 0.473 56.730 56.287 -0.051 0.000 1.094 270 K CB 0.798 33.271 32.500 -0.045 0.000 0.841 270 K HN 0.279 nan 8.250 nan 0.000 0.523 271 G N 1.477 110.229 108.800 -0.080 0.000 2.141 271 G HA2 -0.225 3.754 3.960 0.031 0.000 0.231 271 G HA3 -0.225 3.754 3.960 0.031 0.000 0.231 271 G C 0.136 174.968 174.900 -0.114 0.000 0.984 271 G CA 0.008 45.051 45.100 -0.095 0.000 0.660 271 G HN 0.248 nan 8.290 nan 0.000 0.525 272 T N 0.952 115.437 114.554 -0.115 0.000 2.908 272 T HA 0.324 4.692 4.350 0.031 0.000 0.301 272 T C 0.989 175.576 174.700 -0.187 0.000 1.019 272 T CA 0.320 62.344 62.100 -0.127 0.000 1.152 272 T CB 1.745 70.545 68.868 -0.113 0.000 0.966 272 T HN 0.508 nan 8.240 nan 0.000 0.540 273 V N 5.579 125.382 119.914 -0.185 0.000 2.287 273 V HA 0.270 4.409 4.120 0.031 0.000 0.246 273 V C 0.278 176.217 176.094 -0.259 0.000 1.165 273 V CA -0.164 61.986 62.300 -0.250 0.000 1.088 273 V CB -0.042 31.672 31.823 -0.182 0.000 1.242 273 V HN 0.646 nan 8.190 nan 0.000 0.497 274 V N 6.130 125.798 119.914 -0.411 0.000 2.789 274 V HA 0.683 4.822 4.120 0.031 0.000 0.311 274 V C -1.488 174.251 176.094 -0.592 0.000 1.073 274 V CA -0.558 61.554 62.300 -0.313 0.000 0.921 274 V CB 2.413 34.137 31.823 -0.165 0.000 1.009 274 V HN 0.652 nan 8.190 nan 0.000 0.426 275 Y N 3.618 123.854 120.300 -0.106 0.000 2.409 275 Y HA 0.796 5.365 4.550 0.032 0.000 0.343 275 Y C 0.677 176.384 175.900 -0.322 0.000 0.973 275 Y CA -0.454 57.539 58.100 -0.179 0.000 1.064 275 Y CB 2.470 40.835 38.460 -0.159 0.000 1.207 275 Y HN 0.801 nan 8.280 nan 0.000 0.452 276 G N 1.271 109.992 108.800 -0.132 0.000 2.416 276 G HA2 0.442 4.421 3.960 0.031 0.000 0.324 276 G HA3 0.442 4.421 3.960 0.031 0.000 0.324 276 G C -1.261 173.539 174.900 -0.168 0.000 1.194 276 G CA -0.661 44.340 45.100 -0.165 0.000 0.922 276 G HN 0.625 nan 8.290 nan 0.000 0.467 277 E N 3.754 123.850 120.200 -0.172 0.000 2.546 277 E HA 0.254 4.623 4.350 0.031 0.000 0.227 277 E C -2.283 174.348 176.600 0.052 0.000 1.009 277 E CA -2.039 54.337 56.400 -0.040 0.000 0.813 277 E CB 1.581 31.295 29.700 0.022 0.000 1.269 277 E HN 0.291 nan 8.360 nan 0.000 0.432 278 P HA 0.047 nan 4.420 nan 0.000 0.270 278 P C 0.048 177.413 177.300 0.108 0.000 1.223 278 P CA 0.161 63.311 63.100 0.083 0.000 0.785 278 P CB 0.843 32.590 31.700 0.079 0.000 0.923 279 I N -3.341 117.299 120.570 0.118 0.000 2.957 279 I HA 0.405 4.594 4.170 0.031 0.000 0.310 279 I C 1.249 177.459 176.117 0.154 0.000 1.063 279 I CA -0.902 60.474 61.300 0.127 0.000 1.033 279 I CB 1.074 39.132 38.000 0.097 0.000 1.230 279 I HN 0.117 nan 8.210 nan 0.000 0.447 280 T N 1.977 116.630 114.554 0.165 0.000 2.624 280 T HA -0.317 4.052 4.350 0.031 0.000 0.266 280 T C 1.916 176.843 174.700 0.379 0.000 1.050 280 T CA 2.555 64.772 62.100 0.196 0.000 1.163 280 T CB -0.713 68.261 68.868 0.176 0.000 0.861 280 T HN 0.806 nan 8.240 nan 0.000 0.443 281 A N 2.036 125.116 122.820 0.435 0.000 1.870 281 A HA -0.239 4.100 4.320 0.031 0.000 0.219 281 A C 2.628 180.392 177.584 0.300 0.000 1.224 281 A CA 3.345 55.599 52.037 0.362 0.000 0.650 281 A CB -1.263 17.849 19.000 0.187 0.000 0.836 281 A HN 0.714 nan 8.150 nan 0.000 0.454 282 S N -0.755 115.077 115.700 0.220 0.000 2.461 282 S HA 0.104 4.592 4.470 0.031 0.000 0.228 282 S C 1.700 176.409 174.600 0.182 0.000 1.005 282 S CA 1.162 59.473 58.200 0.184 0.000 0.942 282 S CB -0.440 62.848 63.200 0.148 0.000 0.776 282 S HN 0.420 nan 8.310 nan 0.000 0.514 283 L N 0.592 121.926 121.223 0.184 0.000 2.418 283 L HA 0.263 4.622 4.340 0.031 0.000 0.218 283 L C 2.380 179.352 176.870 0.170 0.000 1.125 283 L CA 0.880 55.814 54.840 0.156 0.000 0.835 283 L CB -0.265 41.871 42.059 0.129 0.000 0.953 283 L HN 0.568 nan 8.230 nan 0.000 0.454 284 G N -2.239 106.710 108.800 0.249 0.000 2.944 284 G HA2 0.167 4.145 3.960 0.031 0.000 0.223 284 G HA3 0.167 4.145 3.960 0.031 0.000 0.223 284 G C 0.405 175.520 174.900 0.358 0.000 1.071 284 G CA 0.567 45.835 45.100 0.280 0.000 0.806 284 G HN 0.184 nan 8.290 nan 0.000 0.538 285 T N -0.271 114.485 114.554 0.336 0.000 2.627 285 T HA 0.459 4.828 4.350 0.031 0.000 0.294 285 T C -2.184 172.638 174.700 0.202 0.000 1.230 285 T CA 0.063 62.323 62.100 0.266 0.000 1.084 285 T CB 1.421 70.450 68.868 0.269 0.000 1.693 285 T HN 0.199 nan 8.240 nan 0.000 0.465 286 D N -1.043 119.465 120.400 0.181 0.000 2.596 286 D HA 0.351 5.010 4.640 0.031 0.000 0.262 286 D C 0.415 176.731 176.300 0.027 0.000 1.210 286 D CA -0.474 53.591 54.000 0.109 0.000 0.873 286 D CB 1.137 41.977 40.800 0.067 0.000 1.408 286 D HN 0.781 nan 8.370 nan 0.000 0.441 287 G N -0.380 108.447 108.800 0.045 0.000 3.210 287 G HA2 -0.002 3.977 3.960 0.031 0.000 0.220 287 G HA3 -0.002 3.977 3.960 0.031 0.000 0.220 287 G C 1.225 176.163 174.900 0.063 0.000 1.200 287 G CA 0.598 45.729 45.100 0.052 0.000 0.834 287 G HN 0.487 nan 8.290 nan 0.000 0.524 288 S N 0.377 115.973 115.700 -0.174 0.000 2.383 288 S HA -0.209 4.280 4.470 0.031 0.000 0.229 288 S C 1.867 176.287 174.600 -0.302 0.000 1.030 288 S CA 1.094 59.142 58.200 -0.253 0.000 1.002 288 S CB -0.630 62.272 63.200 -0.496 0.000 0.829 288 S HN 0.566 nan 8.310 nan 0.000 0.467 289 H N -0.273 118.529 119.070 -0.447 0.000 2.546 289 H HA 0.043 4.618 4.556 0.032 0.000 0.277 289 H C 1.327 176.367 175.328 -0.481 0.000 1.004 289 H CA 1.093 56.757 56.048 -0.641 0.000 1.231 289 H CB -0.433 28.425 29.762 -1.507 0.000 1.382 289 H HN 0.531 nan 8.280 nan 0.000 0.580 290 Y N -0.661 119.529 120.300 -0.183 0.000 2.333 290 Y HA -0.190 4.379 4.550 0.031 0.000 0.290 290 Y C 1.952 177.639 175.900 -0.355 0.000 1.144 290 Y CA 0.558 58.483 58.100 -0.292 0.000 1.228 290 Y CB -0.223 37.953 38.460 -0.474 0.000 0.985 290 Y HN 0.305 nan 8.280 nan 0.000 0.542 291 W N -0.089 121.192 121.300 -0.032 0.000 3.388 291 W HA 0.223 4.901 4.660 0.031 0.000 0.324 291 W C 0.870 177.364 176.519 -0.042 0.000 1.250 291 W CA -0.001 57.322 57.345 -0.036 0.000 1.809 291 W CB -0.093 29.337 29.460 -0.051 0.000 1.083 291 W HN -0.151 nan 8.180 nan 0.000 0.685 292 S N 1.713 117.476 115.700 0.105 0.000 2.546 292 S HA -0.019 4.469 4.470 0.031 0.000 0.290 292 S C 1.465 176.118 174.600 0.088 0.000 1.290 292 S CA 0.166 58.417 58.200 0.086 0.000 1.069 292 S CB 0.932 64.174 63.200 0.069 0.000 0.846 292 S HN 0.056 nan 8.310 nan 0.000 0.495 293 K N 2.955 123.417 120.400 0.103 0.000 2.288 293 K HA -0.020 4.319 4.320 0.031 0.000 0.201 293 K C 0.622 177.296 176.600 0.124 0.000 1.048 293 K CA 0.235 56.587 56.287 0.109 0.000 0.956 293 K CB -0.740 31.819 32.500 0.098 0.000 0.746 293 K HN 0.617 nan 8.250 nan 0.000 0.461 294 N N 0.803 119.577 118.700 0.124 0.000 2.452 294 N HA -0.100 4.658 4.740 0.031 0.000 0.266 294 N C 0.519 176.115 175.510 0.143 0.000 1.209 294 N CA -0.024 53.116 53.050 0.149 0.000 0.929 294 N CB 0.268 38.846 38.487 0.151 0.000 1.063 294 N HN 0.146 nan 8.380 nan 0.000 0.472 295 W N 4.424 125.729 121.300 0.009 0.000 2.379 295 W HA -0.013 4.666 4.660 0.031 0.000 0.307 295 W C 1.859 178.330 176.519 -0.080 0.000 1.200 295 W CA 1.678 59.014 57.345 -0.015 0.000 1.297 295 W CB -0.204 29.256 29.460 -0.001 0.000 1.140 295 W HN 0.724 nan 8.180 nan 0.000 0.507 296 A N 0.144 123.113 122.820 0.248 0.000 2.125 296 A HA -0.182 4.157 4.320 0.031 0.000 0.219 296 A C 1.965 179.110 177.584 -0.731 0.000 1.156 296 A CA 1.853 53.862 52.037 -0.047 0.000 0.671 296 A CB -0.657 18.397 19.000 0.090 0.000 0.794 296 A HN 0.408 nan 8.150 nan 0.000 0.459 297 K N -0.875 119.200 120.400 -0.541 0.000 2.190 297 K HA 0.211 4.550 4.320 0.031 0.000 0.202 297 K C 2.225 178.749 176.600 -0.127 0.000 1.045 297 K CA 0.819 56.836 56.287 -0.450 0.000 0.976 297 K CB -0.236 32.216 32.500 -0.080 0.000 0.849 297 K HN 0.254 nan 8.250 nan 0.000 0.468 298 A N 1.839 124.568 122.820 -0.152 0.000 1.869 298 A HA -0.210 4.129 4.320 0.031 0.000 0.218 298 A C 2.376 179.827 177.584 -0.222 0.000 1.203 298 A CA 2.500 54.445 52.037 -0.154 0.000 0.638 298 A CB -1.112 17.743 19.000 -0.241 0.000 0.831 298 A HN 0.488 nan 8.150 nan 0.000 0.450 299 A N -0.539 121.918 122.820 -0.606 0.000 1.978 299 A HA 0.130 4.469 4.320 0.031 0.000 0.220 299 A C 2.362 179.723 177.584 -0.371 0.000 1.170 299 A CA 2.101 53.715 52.037 -0.705 0.000 0.636 299 A CB -0.896 17.230 19.000 -1.456 0.000 0.810 299 A HN 1.257 nan 8.150 nan 0.000 0.448 300 A N -2.002 120.599 122.820 -0.365 0.000 2.168 300 A HA 0.218 4.556 4.320 0.031 0.000 0.215 300 A C 1.389 178.701 177.584 -0.453 0.000 1.152 300 A CA 0.758 52.567 52.037 -0.380 0.000 0.716 300 A CB -0.586 18.114 19.000 -0.499 0.000 0.794 300 A HN 0.474 nan 8.150 nan 0.000 0.465 301 F N -0.925 118.864 119.950 -0.267 0.000 2.695 301 F HA 0.203 4.749 4.527 0.032 0.000 0.303 301 F C 0.501 176.305 175.800 0.008 0.000 1.091 301 F CA -0.144 57.687 58.000 -0.282 0.000 1.300 301 F CB 0.468 39.068 39.000 -0.668 0.000 1.071 301 F HN -0.159 nan 8.300 nan 0.000 0.578 302 V N 0.805 120.814 119.914 0.158 0.000 2.427 302 V HA 0.359 4.498 4.120 0.031 0.000 0.268 302 V C 0.320 176.418 176.094 0.006 0.000 1.046 302 V CA 0.303 62.646 62.300 0.073 0.000 0.970 302 V CB 0.747 32.442 31.823 -0.214 0.000 1.001 302 V HN 0.228 nan 8.190 nan 0.000 0.476 303 T N 3.628 118.246 114.554 0.107 0.000 2.786 303 T HA 0.478 4.846 4.350 0.031 0.000 0.316 303 T C -1.146 173.763 174.700 0.348 0.000 1.503 303 T CA -0.364 61.851 62.100 0.191 0.000 1.019 303 T CB 1.919 70.893 68.868 0.176 0.000 1.415 303 T HN 0.518 nan 8.240 nan 0.000 0.496 304 S N 3.522 119.452 115.700 0.383 0.000 2.605 304 S HA 0.644 5.132 4.470 0.031 0.000 0.308 304 S C -2.751 172.105 174.600 0.426 0.000 1.113 304 S CA -0.937 57.538 58.200 0.459 0.000 1.049 304 S CB 1.807 65.356 63.200 0.581 0.000 1.001 304 S HN 0.567 nan 8.310 nan 0.000 0.480 305 P HA 0.244 nan 4.420 nan 0.000 0.269 305 P C -2.649 174.762 177.300 0.185 0.000 1.215 305 P CA -1.107 62.068 63.100 0.124 0.000 0.780 305 P CB -0.325 31.376 31.700 0.001 0.000 0.898 306 P HA 0.114 nan 4.420 nan 0.000 0.277 306 P C -0.224 177.235 177.300 0.265 0.000 1.240 306 P CA -0.297 62.955 63.100 0.254 0.000 0.798 306 P CB 0.351 32.087 31.700 0.060 0.000 0.979 307 L N 1.196 122.656 121.223 0.395 0.000 2.593 307 L HA -0.049 4.309 4.340 0.031 0.000 0.287 307 L C 1.118 178.174 176.870 0.310 0.000 1.243 307 L CA 1.151 56.183 54.840 0.319 0.000 0.890 307 L CB -0.422 41.799 42.059 0.269 0.000 1.134 307 L HN 0.492 nan 8.230 nan 0.000 0.502 308 S N 5.042 120.856 115.700 0.191 0.000 2.528 308 S HA 0.230 4.718 4.470 0.031 0.000 0.277 308 S C -1.356 173.330 174.600 0.143 0.000 1.297 308 S CA -1.219 57.067 58.200 0.142 0.000 1.052 308 S CB 1.087 64.337 63.200 0.082 0.000 0.917 308 S HN 0.402 nan 8.310 nan 0.000 0.492 309 P HA -0.039 nan 4.420 nan 0.000 0.221 309 P C -0.021 177.287 177.300 0.013 0.000 1.150 309 P CA 0.464 63.632 63.100 0.112 0.000 0.800 309 P CB -0.042 31.739 31.700 0.136 0.000 0.787 310 D N 0.600 121.005 120.400 0.008 0.000 2.402 310 D HA -0.037 4.622 4.640 0.031 0.000 0.268 310 D C -1.516 174.784 176.300 0.000 0.000 1.294 310 D CA -1.373 52.617 54.000 -0.017 0.000 0.945 310 D CB 0.561 41.346 40.800 -0.025 0.000 1.112 310 D HN 0.104 nan 8.370 nan 0.000 0.517 311 P HA -0.052 nan 4.420 nan 0.000 0.239 311 P C 1.028 178.346 177.300 0.030 0.000 1.184 311 P CA 0.761 63.865 63.100 0.007 0.000 0.760 311 P CB 0.002 31.693 31.700 -0.015 0.000 0.884 312 T N -6.130 108.439 114.554 0.025 0.000 3.129 312 T HA 0.039 4.408 4.350 0.031 0.000 0.251 312 T C 1.468 176.219 174.700 0.084 0.000 1.117 312 T CA 0.766 62.894 62.100 0.047 0.000 1.034 312 T CB -1.124 67.762 68.868 0.030 0.000 0.968 312 T HN -0.050 nan 8.240 nan 0.000 0.526 313 T N 2.789 117.389 114.554 0.077 0.000 2.851 313 T HA 0.071 4.439 4.350 0.031 0.000 0.262 313 T C -0.759 174.033 174.700 0.154 0.000 1.043 313 T CA 0.848 63.009 62.100 0.100 0.000 1.140 313 T CB -1.015 67.899 68.868 0.078 0.000 0.872 313 T HN 0.379 nan 8.240 nan 0.000 0.446 314 P HA -0.014 nan 4.420 nan 0.000 0.222 314 P C 0.855 178.229 177.300 0.124 0.000 1.147 314 P CA 0.964 64.146 63.100 0.137 0.000 0.790 314 P CB 0.002 31.782 31.700 0.133 0.000 0.780 315 D N -1.745 118.730 120.400 0.124 0.000 2.162 315 D HA -0.128 4.531 4.640 0.031 0.000 0.203 315 D C 1.593 177.961 176.300 0.113 0.000 0.967 315 D CA 0.648 54.707 54.000 0.099 0.000 0.840 315 D CB -0.619 40.234 40.800 0.088 0.000 0.972 315 D HN -0.031 nan 8.370 nan 0.000 0.482 316 F N 0.702 120.665 119.950 0.021 0.000 2.102 316 F HA -0.022 4.524 4.527 0.031 0.000 0.298 316 F C 1.974 177.785 175.800 0.018 0.000 1.105 316 F CA 1.272 59.281 58.000 0.016 0.000 1.239 316 F CB -0.099 38.910 39.000 0.014 0.000 0.991 316 F HN -0.032 nan 8.300 nan 0.000 0.474 317 L N -0.259 121.081 121.223 0.194 0.000 2.217 317 L HA -0.177 4.181 4.340 0.031 0.000 0.211 317 L C 2.095 178.978 176.870 0.020 0.000 1.107 317 L CA 0.772 55.680 54.840 0.113 0.000 0.783 317 L CB -0.730 41.420 42.059 0.152 0.000 0.919 317 L HN 0.209 nan 8.230 nan 0.000 0.442 318 N N -0.410 118.304 118.700 0.023 0.000 2.216 318 N HA -0.098 4.661 4.740 0.031 0.000 0.183 318 N C 1.993 177.470 175.510 -0.055 0.000 1.017 318 N CA 1.186 54.237 53.050 0.001 0.000 0.861 318 N CB 0.106 38.606 38.487 0.022 0.000 0.986 318 N HN 0.185 nan 8.380 nan 0.000 0.428 319 S N 1.488 117.126 115.700 -0.105 0.000 2.353 319 S HA -0.099 4.390 4.470 0.031 0.000 0.222 319 S C 1.960 176.438 174.600 -0.204 0.000 1.035 319 S CA 0.914 59.014 58.200 -0.167 0.000 1.025 319 S CB -0.306 62.746 63.200 -0.245 0.000 0.902 319 S HN 0.135 nan 8.310 nan 0.000 0.440 320 L N 0.948 121.992 121.223 -0.298 0.000 2.275 320 L HA 0.049 4.408 4.340 0.031 0.000 0.215 320 L C 2.020 178.818 176.870 -0.120 0.000 1.119 320 L CA 0.851 55.540 54.840 -0.251 0.000 0.790 320 L CB -0.777 41.104 42.059 -0.297 0.000 0.919 320 L HN 0.255 nan 8.230 nan 0.000 0.443 321 L N -1.530 119.644 121.223 -0.082 0.000 2.093 321 L HA -0.140 4.219 4.340 0.031 0.000 0.208 321 L C 2.388 179.238 176.870 -0.033 0.000 1.085 321 L CA 1.602 56.422 54.840 -0.034 0.000 0.755 321 L CB -0.482 41.575 42.059 -0.005 0.000 0.904 321 L HN 0.165 nan 8.230 nan 0.000 0.435 322 S N -1.429 114.240 115.700 -0.051 0.000 2.414 322 S HA -0.122 4.367 4.470 0.031 0.000 0.227 322 S C 1.833 176.406 174.600 -0.045 0.000 1.022 322 S CA 0.963 59.137 58.200 -0.043 0.000 0.958 322 S CB -0.583 62.585 63.200 -0.054 0.000 0.797 322 S HN 0.785 nan 8.310 nan 0.000 0.493 323 C N 0.981 120.243 119.300 -0.064 0.000 2.697 323 C HA 0.653 5.131 4.460 0.031 0.000 0.267 323 C C 1.844 176.807 174.990 -0.045 0.000 1.278 323 C CA -0.359 58.625 59.018 -0.057 0.000 1.708 323 C CB -1.095 26.599 27.740 -0.076 0.000 1.860 323 C HN 0.598 nan 8.230 nan 0.000 0.589 324 G N 0.876 109.654 108.800 -0.037 0.000 2.176 324 G HA2 -0.237 3.742 3.960 0.031 0.000 0.253 324 G HA3 -0.237 3.742 3.960 0.031 0.000 0.253 324 G C 0.444 175.324 174.900 -0.033 0.000 0.979 324 G CA 0.578 45.666 45.100 -0.021 0.000 0.641 324 G HN 0.502 nan 8.290 nan 0.000 0.530 325 D N -0.069 120.299 120.400 -0.054 0.000 2.224 325 D HA 0.077 4.735 4.640 0.031 0.000 0.205 325 D C 1.276 177.546 176.300 -0.050 0.000 0.965 325 D CA 0.848 54.811 54.000 -0.061 0.000 0.852 325 D CB 0.214 40.973 40.800 -0.068 0.000 0.947 325 D HN 0.461 nan 8.370 nan 0.000 0.494 326 L N 0.930 122.133 121.223 -0.033 0.000 2.349 326 L HA 0.233 4.592 4.340 0.031 0.000 0.278 326 L C 0.372 177.248 176.870 0.011 0.000 0.996 326 L CA -0.452 54.380 54.840 -0.014 0.000 0.825 326 L CB 2.138 44.193 42.059 -0.006 0.000 1.243 326 L HN -0.334 nan 8.230 nan 0.000 0.412 327 Q N 1.741 121.565 119.800 0.040 0.000 2.378 327 Q HA 0.163 4.522 4.340 0.031 0.000 0.229 327 Q C 0.125 176.164 176.000 0.065 0.000 0.882 327 Q CA 0.204 56.053 55.803 0.076 0.000 0.936 327 Q CB 0.849 29.696 28.738 0.181 0.000 1.092 327 Q HN 0.554 nan 8.270 nan 0.000 0.535 328 V N -1.979 117.974 119.914 0.066 0.000 2.962 328 V HA 0.942 5.081 4.120 0.031 0.000 0.313 328 V C -0.751 175.395 176.094 0.087 0.000 1.099 328 V CA -0.550 61.803 62.300 0.087 0.000 0.971 328 V CB 2.159 34.079 31.823 0.161 0.000 1.028 328 V HN 0.164 nan 8.190 nan 0.000 0.430 329 T N 0.382 114.993 114.554 0.096 0.000 2.861 329 T HA 0.928 5.297 4.350 0.031 0.000 0.287 329 T C -0.028 174.755 174.700 0.139 0.000 1.003 329 T CA 0.004 62.164 62.100 0.101 0.000 0.977 329 T CB 1.290 70.195 68.868 0.061 0.000 0.996 329 T HN 1.744 nan 8.240 nan 0.000 0.448 330 G N 0.061 108.959 108.800 0.164 0.000 2.798 330 G HA2 0.559 4.538 3.960 0.031 0.000 0.286 330 G HA3 0.559 4.538 3.960 0.031 0.000 0.286 330 G C 0.426 175.410 174.900 0.141 0.000 1.389 330 G CA -0.269 44.940 45.100 0.182 0.000 0.894 330 G HN 1.043 nan 8.290 nan 0.000 0.488 331 S N -1.677 114.098 115.700 0.125 0.000 2.497 331 S HA 0.393 4.881 4.470 0.031 0.000 0.218 331 S C 1.687 176.285 174.600 -0.003 0.000 1.023 331 S CA 1.443 59.709 58.200 0.110 0.000 0.913 331 S CB 0.127 63.439 63.200 0.187 0.000 0.800 331 S HN 2.461 nan 8.310 nan 0.000 0.505 332 A N 1.340 124.038 122.820 -0.203 0.000 2.596 332 A HA -0.280 4.059 4.320 0.031 0.000 0.300 332 A C 0.216 177.738 177.584 -0.103 0.000 1.495 332 A CA 1.190 52.933 52.037 -0.490 0.000 0.769 332 A CB -2.933 15.672 19.000 -0.659 0.000 1.047 332 A HN 0.955 nan 8.150 nan 0.000 0.436 333 H N -1.003 118.011 119.070 -0.094 0.000 3.086 333 H HA 0.383 4.959 4.556 0.034 0.000 0.265 333 H C 0.249 175.565 175.328 -0.020 0.000 1.092 333 H CA 0.857 56.902 56.048 -0.006 0.000 1.487 333 H CB 0.292 30.112 29.762 0.097 0.000 1.514 333 H HN 0.694 nan 8.280 nan 0.000 0.497 334 C N 6.615 125.916 119.300 0.002 0.000 3.418 334 C HA 0.237 4.716 4.460 0.031 0.000 0.238 334 C C -0.025 174.895 174.990 -0.116 0.000 1.205 334 C CA -0.280 58.748 59.018 0.018 0.000 1.376 334 C CB -1.520 26.291 27.740 0.120 0.000 1.826 334 C HN 0.973 nan 8.230 nan 0.000 0.513 335 T N 0.593 115.015 114.554 -0.220 0.000 2.856 335 T HA 0.744 5.112 4.350 0.031 0.000 0.292 335 T C -0.736 173.691 174.700 -0.454 0.000 0.980 335 T CA -0.144 61.813 62.100 -0.238 0.000 1.091 335 T CB 0.967 69.741 68.868 -0.157 0.000 0.936 335 T HN 0.367 nan 8.240 nan 0.000 0.503 336 F N 2.025 121.965 119.950 -0.016 0.000 2.563 336 F HA 0.475 5.022 4.527 0.033 0.000 0.316 336 F C 0.461 176.271 175.800 0.018 0.000 1.076 336 F CA -1.274 56.731 58.000 0.007 0.000 0.921 336 F CB 1.736 40.744 39.000 0.014 0.000 1.209 336 F HN 0.737 nan 8.300 nan 0.000 0.462 337 N N -0.790 118.041 118.700 0.219 0.000 2.379 337 N HA 0.237 4.996 4.740 0.031 0.000 0.260 337 N C 0.593 176.219 175.510 0.194 0.000 1.254 337 N CA -0.385 52.766 53.050 0.169 0.000 0.958 337 N CB 0.027 38.588 38.487 0.124 0.000 1.208 337 N HN 0.548 nan 8.380 nan 0.000 0.532 338 T N -0.478 114.200 114.554 0.207 0.000 2.684 338 T HA -0.177 4.191 4.350 0.031 0.000 0.267 338 T C 1.794 176.619 174.700 0.208 0.000 1.036 338 T CA 2.025 64.270 62.100 0.241 0.000 1.148 338 T CB -0.763 68.279 68.868 0.290 0.000 0.863 338 T HN 0.685 nan 8.240 nan 0.000 0.436 339 A N 1.251 124.161 122.820 0.149 0.000 1.883 339 A HA -0.205 4.134 4.320 0.031 0.000 0.217 339 A C 2.306 179.952 177.584 0.104 0.000 1.186 339 A CA 1.802 53.900 52.037 0.101 0.000 0.624 339 A CB -0.764 18.280 19.000 0.074 0.000 0.822 339 A HN 0.550 nan 8.150 nan 0.000 0.444 340 Q N -0.607 119.273 119.800 0.134 0.000 2.061 340 Q HA -0.178 4.180 4.340 0.031 0.000 0.204 340 Q C 2.027 178.089 176.000 0.104 0.000 0.984 340 Q CA 1.515 57.399 55.803 0.135 0.000 0.846 340 Q CB -0.147 28.742 28.738 0.251 0.000 0.902 340 Q HN 0.411 nan 8.270 nan 0.000 0.421 341 K N 0.258 120.755 120.400 0.162 0.000 2.152 341 K HA -0.124 4.215 4.320 0.031 0.000 0.206 341 K C 1.848 178.677 176.600 0.380 0.000 1.048 341 K CA 1.202 57.611 56.287 0.204 0.000 0.933 341 K CB -0.364 32.267 32.500 0.217 0.000 0.721 341 K HN 0.201 nan 8.250 nan 0.000 0.447 342 A N 0.984 123.959 122.820 0.258 0.000 2.172 342 A HA -0.061 4.278 4.320 0.031 0.000 0.216 342 A C 2.251 179.797 177.584 -0.064 0.000 1.154 342 A CA 0.894 52.924 52.037 -0.012 0.000 0.701 342 A CB -0.448 18.476 19.000 -0.127 0.000 0.789 342 A HN 0.069 nan 8.150 nan 0.000 0.465 343 V N -0.430 119.500 119.914 0.026 0.000 2.515 343 V HA -0.122 4.017 4.120 0.031 0.000 0.250 343 V C 2.232 178.333 176.094 0.011 0.000 1.058 343 V CA 1.554 63.850 62.300 -0.007 0.000 1.064 343 V CB -1.099 30.718 31.823 -0.011 0.000 0.675 343 V HN 0.591 nan 8.190 nan 0.000 0.461 344 G N 1.037 109.897 108.800 0.099 0.000 3.424 344 G HA2 0.022 4.000 3.960 0.031 0.000 0.263 344 G HA3 0.022 4.000 3.960 0.031 0.000 0.263 344 G C 1.301 176.361 174.900 0.266 0.000 1.310 344 G CA 0.105 45.297 45.100 0.153 0.000 1.089 344 G HN 0.649 nan 8.290 nan 0.000 0.534 345 K N -0.353 120.054 120.400 0.012 0.000 2.211 345 K HA -0.069 4.269 4.320 0.031 0.000 0.204 345 K C 0.295 176.859 176.600 -0.060 0.000 1.047 345 K CA 1.206 57.322 56.287 -0.285 0.000 0.935 345 K CB 0.198 32.390 32.500 -0.514 0.000 0.728 345 K HN 0.128 nan 8.250 nan 0.000 0.452 346 D N 0.352 120.750 120.400 -0.003 0.000 2.535 346 D HA 0.096 4.754 4.640 0.031 0.000 0.229 346 D C -0.720 175.597 176.300 0.028 0.000 1.238 346 D CA -0.037 53.972 54.000 0.015 0.000 0.824 346 D CB 0.364 41.148 40.800 -0.027 0.000 1.045 346 D HN 0.151 nan 8.370 nan 0.000 0.500 347 N N 0.774 119.503 118.700 0.049 0.000 3.193 347 N HA -0.070 4.689 4.740 0.031 0.000 0.234 347 N C 0.427 175.899 175.510 -0.064 0.000 1.267 347 N CA -0.437 52.569 53.050 -0.073 0.000 0.875 347 N CB -0.117 38.300 38.487 -0.117 0.000 1.592 347 N HN -0.133 nan 8.380 nan 0.000 0.648 348 F N 1.846 121.844 119.950 0.080 0.000 2.202 348 F HA -0.073 4.472 4.527 0.031 0.000 0.301 348 F C 2.197 178.030 175.800 0.054 0.000 1.082 348 F CA 1.546 59.583 58.000 0.062 0.000 1.313 348 F CB -1.275 37.745 39.000 0.033 0.000 1.024 348 F HN 0.407 nan 8.300 nan 0.000 0.495 349 T N -0.469 113.793 114.554 -0.487 0.000 2.778 349 T HA -0.193 4.176 4.350 0.031 0.000 0.269 349 T C 1.760 176.429 174.700 -0.051 0.000 1.050 349 T CA 1.801 63.799 62.100 -0.171 0.000 1.137 349 T CB -0.997 67.709 68.868 -0.272 0.000 0.860 349 T HN 0.526 nan 8.240 nan 0.000 0.468 350 L N 0.287 121.467 121.223 -0.073 0.000 2.492 350 L HA 0.345 4.704 4.340 0.031 0.000 0.223 350 L C 0.876 177.726 176.870 -0.035 0.000 1.132 350 L CA 0.022 54.833 54.840 -0.049 0.000 0.850 350 L CB -0.525 41.505 42.059 -0.049 0.000 0.966 350 L HN 0.324 nan 8.230 nan 0.000 0.454 351 I N 2.878 123.451 120.570 0.005 0.000 2.664 351 I HA 0.012 4.201 4.170 0.031 0.000 0.284 351 I C -1.761 174.268 176.117 -0.145 0.000 1.154 351 I CA -1.616 59.671 61.300 -0.022 0.000 1.402 351 I CB -0.178 37.811 38.000 -0.017 0.000 1.395 351 I HN -0.159 nan 8.210 nan 0.000 0.545 352 P HA -0.020 nan 4.420 nan 0.000 0.263 352 P C -0.672 176.415 177.300 -0.355 0.000 1.175 352 P CA 0.240 63.031 63.100 -0.516 0.000 0.761 352 P CB 0.385 31.367 31.700 -1.197 0.000 0.794 353 E N 1.298 121.382 120.200 -0.193 0.000 2.130 353 E HA 0.580 4.949 4.350 0.031 0.000 0.284 353 E C 0.443 177.155 176.600 0.187 0.000 1.018 353 E CA -0.170 56.240 56.400 0.016 0.000 0.817 353 E CB 0.638 30.422 29.700 0.141 0.000 1.078 353 E HN 0.670 nan 8.360 nan 0.000 0.396 354 G N 1.589 110.498 108.800 0.182 0.000 2.347 354 G HA2 0.291 4.270 3.960 0.031 0.000 0.303 354 G HA3 0.291 4.270 3.960 0.031 0.000 0.303 354 G C -0.922 174.030 174.900 0.087 0.000 1.481 354 G CA -0.718 44.505 45.100 0.206 0.000 0.914 354 G HN 0.357 nan 8.290 nan 0.000 0.638 355 T N 0.595 115.136 114.554 -0.022 0.000 2.864 355 T HA 0.591 4.960 4.350 0.031 0.000 0.299 355 T C 0.016 174.551 174.700 -0.276 0.000 1.166 355 T CA -0.733 61.280 62.100 -0.145 0.000 1.007 355 T CB 1.452 70.248 68.868 -0.120 0.000 1.219 355 T HN 0.948 nan 8.240 nan 0.000 0.506 356 N N 0.026 118.528 118.700 -0.330 0.000 2.408 356 N HA 0.511 5.270 4.740 0.031 0.000 0.260 356 N C 0.624 176.083 175.510 -0.084 0.000 1.242 356 N CA 0.068 52.845 53.050 -0.455 0.000 0.959 356 N CB 1.289 39.651 38.487 -0.207 0.000 1.201 356 N HN 0.888 nan 8.380 nan 0.000 0.511 357 G N -1.545 107.357 108.800 0.170 0.000 4.044 357 G HA2 -0.186 3.792 3.960 0.031 0.000 0.189 357 G HA3 -0.186 3.792 3.960 0.031 0.000 0.189 357 G C 0.858 175.958 174.900 0.334 0.000 0.838 357 G CA 0.408 45.724 45.100 0.360 0.000 0.876 357 G HN 0.626 nan 8.290 nan 0.000 0.419 358 T N 0.452 115.292 114.554 0.477 0.000 2.803 358 T HA -0.087 4.281 4.350 0.031 0.000 0.269 358 T C 1.856 176.662 174.700 0.176 0.000 1.052 358 T CA 2.325 64.590 62.100 0.275 0.000 1.136 358 T CB -0.065 68.944 68.868 0.234 0.000 0.864 358 T HN 0.466 nan 8.240 nan 0.000 0.467 359 E N -0.425 119.882 120.200 0.178 0.000 2.158 359 E HA -0.060 4.308 4.350 0.031 0.000 0.191 359 E C 1.451 178.113 176.600 0.103 0.000 0.982 359 E CA 0.785 57.252 56.400 0.111 0.000 0.823 359 E CB 0.167 29.923 29.700 0.095 0.000 0.766 359 E HN 0.447 nan 8.360 nan 0.000 0.468 360 E N -0.257 119.991 120.200 0.080 0.000 2.463 360 E HA 0.051 4.420 4.350 0.031 0.000 0.193 360 E C 1.282 177.860 176.600 -0.037 0.000 1.041 360 E CA -0.156 56.224 56.400 -0.033 0.000 0.879 360 E CB 0.291 29.830 29.700 -0.269 0.000 0.997 360 E HN 0.107 nan 8.360 nan 0.000 0.478 361 R N 0.680 121.210 120.500 0.051 0.000 2.075 361 R HA -0.074 4.284 4.340 0.031 0.000 0.230 361 R C 1.720 178.100 176.300 0.133 0.000 1.140 361 R CA 1.659 57.801 56.100 0.069 0.000 0.928 361 R CB -0.068 30.285 30.300 0.089 0.000 0.834 361 R HN 0.177 nan 8.270 nan 0.000 0.429 362 M N 0.205 119.916 119.600 0.184 0.000 2.476 362 M HA -0.042 4.456 4.480 0.031 0.000 0.262 362 M C 2.084 178.724 176.300 0.567 0.000 1.079 362 M CA 0.881 56.347 55.300 0.278 0.000 1.104 362 M CB 0.302 32.959 32.600 0.096 0.000 1.409 362 M HN 0.186 nan 8.290 nan 0.000 0.467 363 S N 0.152 116.162 115.700 0.517 0.000 2.348 363 S HA -0.071 4.418 4.470 0.031 0.000 0.219 363 S C 1.960 176.776 174.600 0.360 0.000 1.033 363 S CA 0.957 59.466 58.200 0.516 0.000 0.974 363 S CB -0.174 63.165 63.200 0.231 0.000 0.868 363 S HN 0.233 nan 8.310 nan 0.000 0.459 364 V N 2.418 122.436 119.914 0.174 0.000 2.282 364 V HA -0.223 3.916 4.120 0.031 0.000 0.249 364 V C 2.045 178.235 176.094 0.161 0.000 1.057 364 V CA 1.765 64.113 62.300 0.081 0.000 1.032 364 V CB -0.733 31.029 31.823 -0.103 0.000 0.645 364 V HN 0.432 nan 8.190 nan 0.000 0.447 365 I N -1.356 119.353 120.570 0.232 0.000 2.252 365 I HA -0.265 3.924 4.170 0.031 0.000 0.245 365 I C 2.380 178.654 176.117 0.263 0.000 1.102 365 I CA 1.773 63.224 61.300 0.252 0.000 1.385 365 I CB -0.423 37.768 38.000 0.319 0.000 1.064 365 I HN 0.477 nan 8.210 nan 0.000 0.414 366 W N 2.273 123.671 121.300 0.163 0.000 2.335 366 W HA -0.291 4.394 4.660 0.041 0.000 0.311 366 W C 2.175 178.703 176.519 0.015 0.000 1.213 366 W CA 2.423 59.740 57.345 -0.046 0.000 1.274 366 W CB -0.343 29.132 29.460 0.024 0.000 1.148 366 W HN 0.252 nan 8.180 nan 0.000 0.498 367 D N -0.065 120.483 120.400 0.248 0.000 2.117 367 D HA -0.193 4.465 4.640 0.031 0.000 0.197 367 D C 2.096 178.409 176.300 0.022 0.000 0.987 367 D CA 1.688 55.765 54.000 0.128 0.000 0.829 367 D CB -0.040 40.844 40.800 0.141 0.000 0.961 367 D HN -0.126 nan 8.370 nan 0.000 0.460 368 K N -0.566 119.857 120.400 0.038 0.000 2.314 368 K HA 0.204 4.543 4.320 0.031 0.000 0.198 368 K C 1.317 177.905 176.600 -0.020 0.000 1.045 368 K CA 0.796 57.097 56.287 0.024 0.000 0.988 368 K CB 0.777 33.313 32.500 0.061 0.000 0.783 368 K HN 0.204 nan 8.250 nan 0.000 0.484 369 A N -0.106 122.675 122.820 -0.065 0.000 2.066 369 A HA 0.128 4.467 4.320 0.031 0.000 0.198 369 A C 2.005 179.467 177.584 -0.203 0.000 1.405 369 A CA -0.017 51.965 52.037 -0.091 0.000 0.973 369 A CB 0.306 19.290 19.000 -0.026 0.000 1.026 369 A HN -0.025 nan 8.150 nan 0.000 0.474 370 V N -0.424 119.252 119.914 -0.396 0.000 2.436 370 V HA -0.079 4.060 4.120 0.031 0.000 0.240 370 V C 2.408 178.198 176.094 -0.507 0.000 1.040 370 V CA 1.679 63.600 62.300 -0.631 0.000 1.052 370 V CB -0.313 30.657 31.823 -1.422 0.000 0.707 370 V HN 0.241 nan 8.190 nan 0.000 0.469 371 V N 1.413 121.028 119.914 -0.498 0.000 2.594 371 V HA -0.205 3.933 4.120 0.031 0.000 0.253 371 V C 2.540 178.548 176.094 -0.144 0.000 1.069 371 V CA 2.380 64.530 62.300 -0.251 0.000 1.082 371 V CB -1.061 30.689 31.823 -0.122 0.000 0.680 371 V HN 0.814 nan 8.190 nan 0.000 0.469 372 T N -2.525 111.946 114.554 -0.139 0.000 3.129 372 T HA 0.286 4.654 4.350 0.031 0.000 0.251 372 T C 1.464 176.113 174.700 -0.085 0.000 1.117 372 T CA 0.661 62.712 62.100 -0.082 0.000 1.034 372 T CB 0.324 69.156 68.868 -0.060 0.000 0.968 372 T HN 0.930 nan 8.240 nan 0.000 0.526 373 G N 1.437 110.165 108.800 -0.120 0.000 2.160 373 G HA2 -0.283 3.696 3.960 0.031 0.000 0.244 373 G HA3 -0.283 3.696 3.960 0.031 0.000 0.244 373 G C 0.620 175.467 174.900 -0.088 0.000 1.022 373 G CA 0.506 45.546 45.100 -0.101 0.000 0.741 373 G HN 0.565 nan 8.290 nan 0.000 0.508 374 K N -0.853 119.486 120.400 -0.101 0.000 2.128 374 K HA 0.356 4.695 4.320 0.031 0.000 0.202 374 K C 1.530 178.083 176.600 -0.078 0.000 1.050 374 K CA 1.368 57.608 56.287 -0.079 0.000 0.966 374 K CB 0.084 32.541 32.500 -0.072 0.000 0.759 374 K HN 0.739 nan 8.250 nan 0.000 0.454 375 M N 0.220 119.758 119.600 -0.103 0.000 2.658 375 M HA 0.361 4.860 4.480 0.031 0.000 0.295 375 M C -1.616 174.610 176.300 -0.125 0.000 1.248 375 M CA -1.191 54.060 55.300 -0.082 0.000 0.843 375 M CB 1.998 34.572 32.600 -0.042 0.000 1.749 375 M HN -0.148 nan 8.290 nan 0.000 0.464 376 D N 0.153 120.509 120.400 -0.073 0.000 2.451 376 D HA 0.152 4.811 4.640 0.031 0.000 0.259 376 D C 0.698 176.982 176.300 -0.027 0.000 1.201 376 D CA -0.217 53.740 54.000 -0.071 0.000 1.028 376 D CB 0.447 41.239 40.800 -0.013 0.000 1.095 376 D HN 0.846 nan 8.370 nan 0.000 0.539 377 E N -0.238 119.982 120.200 0.033 0.000 2.265 377 E HA -0.257 4.111 4.350 0.031 0.000 0.196 377 E C 0.842 177.599 176.600 0.263 0.000 0.996 377 E CA 1.108 57.651 56.400 0.239 0.000 0.832 377 E CB -0.575 29.324 29.700 0.332 0.000 0.756 377 E HN 0.472 nan 8.360 nan 0.000 0.491 378 N N 0.749 119.534 118.700 0.142 0.000 2.207 378 N HA -0.157 4.601 4.740 0.031 0.000 0.182 378 N C 1.809 177.369 175.510 0.083 0.000 1.020 378 N CA 1.089 54.201 53.050 0.103 0.000 0.858 378 N CB -0.102 38.429 38.487 0.073 0.000 0.991 378 N HN 0.094 nan 8.380 nan 0.000 0.427 379 Q N 0.454 120.299 119.800 0.075 0.000 2.124 379 Q HA -0.101 4.258 4.340 0.031 0.000 0.202 379 Q C 1.646 177.696 176.000 0.083 0.000 0.977 379 Q CA 1.135 56.970 55.803 0.053 0.000 0.850 379 Q CB -0.329 28.428 28.738 0.032 0.000 0.901 379 Q HN 0.423 nan 8.270 nan 0.000 0.429 380 F N -0.338 119.602 119.950 -0.018 0.000 2.069 380 F HA -0.223 4.320 4.527 0.027 0.000 0.298 380 F C 1.788 177.578 175.800 -0.016 0.000 1.113 380 F CA 1.721 59.720 58.000 -0.001 0.000 1.214 380 F CB -0.639 38.410 39.000 0.083 0.000 0.978 380 F HN -0.019 nan 8.300 nan 0.000 0.474 381 V N 0.840 120.697 119.914 -0.095 0.000 2.332 381 V HA -0.343 3.795 4.120 0.031 0.000 0.248 381 V C 2.792 178.777 176.094 -0.181 0.000 1.055 381 V CA 1.787 63.954 62.300 -0.222 0.000 1.038 381 V CB -1.717 30.070 31.823 -0.060 0.000 0.651 381 V HN 0.557 nan 8.190 nan 0.000 0.450 382 A N 0.627 123.390 122.820 -0.095 0.000 1.873 382 A HA -0.202 4.136 4.320 0.031 0.000 0.218 382 A C 2.290 179.812 177.584 -0.102 0.000 1.193 382 A CA 2.688 54.674 52.037 -0.085 0.000 0.629 382 A CB -0.806 18.166 19.000 -0.046 0.000 0.826 382 A HN 0.791 nan 8.150 nan 0.000 0.447 383 V N -2.546 117.304 119.914 -0.107 0.000 3.541 383 V HA 0.020 4.159 4.120 0.031 0.000 0.267 383 V C 1.894 177.917 176.094 -0.119 0.000 1.213 383 V CA 1.878 64.132 62.300 -0.077 0.000 1.149 383 V CB -1.041 30.762 31.823 -0.035 0.000 0.822 383 V HN 0.698 nan 8.190 nan 0.000 0.462 384 T N -2.131 112.274 114.554 -0.249 0.000 3.023 384 T HA 0.151 4.519 4.350 0.031 0.000 0.249 384 T C 1.597 176.190 174.700 -0.180 0.000 1.050 384 T CA 1.116 63.044 62.100 -0.286 0.000 1.088 384 T CB 0.229 68.721 68.868 -0.625 0.000 0.946 384 T HN 0.740 nan 8.240 nan 0.000 0.480 385 S N -0.177 115.428 115.700 -0.159 0.000 3.330 385 S HA 0.109 4.597 4.470 0.031 0.000 0.259 385 S C 1.863 176.434 174.600 -0.048 0.000 1.095 385 S CA 0.450 58.601 58.200 -0.081 0.000 0.841 385 S CB -0.359 62.790 63.200 -0.086 0.000 0.890 385 S HN 0.293 nan 8.310 nan 0.000 0.446 386 T N 3.291 117.802 114.554 -0.071 0.000 2.857 386 T HA 0.060 4.428 4.350 0.031 0.000 0.266 386 T C 1.607 176.191 174.700 -0.194 0.000 1.048 386 T CA 1.525 63.578 62.100 -0.079 0.000 1.139 386 T CB -0.501 68.316 68.868 -0.086 0.000 0.874 386 T HN 0.336 nan 8.240 nan 0.000 0.455 387 N N 1.667 120.263 118.700 -0.172 0.000 2.084 387 N HA 0.009 4.768 4.740 0.031 0.000 0.190 387 N C 2.132 177.534 175.510 -0.180 0.000 1.030 387 N CA 1.399 54.322 53.050 -0.211 0.000 0.849 387 N CB -0.665 37.779 38.487 -0.071 0.000 1.012 387 N HN 0.429 nan 8.380 nan 0.000 0.423 388 A N 0.886 123.683 122.820 -0.039 0.000 1.902 388 A HA 0.023 4.362 4.320 0.031 0.000 0.217 388 A C 2.345 179.978 177.584 0.081 0.000 1.181 388 A CA 1.958 54.050 52.037 0.092 0.000 0.623 388 A CB -0.968 18.157 19.000 0.208 0.000 0.818 388 A HN 0.310 nan 8.150 nan 0.000 0.443 389 A N -0.295 122.542 122.820 0.030 0.000 1.917 389 A HA -0.224 4.115 4.320 0.031 0.000 0.219 389 A C 2.135 179.715 177.584 -0.006 0.000 1.182 389 A CA 2.080 54.150 52.037 0.055 0.000 0.633 389 A CB -0.425 18.642 19.000 0.111 0.000 0.819 389 A HN 0.566 nan 8.150 nan 0.000 0.448 390 K N -0.707 119.561 120.400 -0.219 0.000 2.031 390 K HA -0.043 4.295 4.320 0.031 0.000 0.205 390 K C 2.041 178.502 176.600 -0.233 0.000 1.049 390 K CA 1.296 57.347 56.287 -0.392 0.000 0.939 390 K CB -0.363 31.487 32.500 -1.083 0.000 0.717 390 K HN 0.454 nan 8.250 nan 0.000 0.438 391 V N -0.214 119.529 119.914 -0.285 0.000 2.427 391 V HA -0.136 4.002 4.120 0.031 0.000 0.248 391 V C 1.261 177.068 176.094 -0.479 0.000 1.051 391 V CA 1.530 63.600 62.300 -0.382 0.000 1.048 391 V CB -0.425 30.925 31.823 -0.788 0.000 0.666 391 V HN 0.125 nan 8.190 nan 0.000 0.456 392 F N 1.362 121.284 119.950 -0.047 0.000 2.692 392 F HA 0.454 4.999 4.527 0.030 0.000 0.303 392 F C 1.208 176.977 175.800 -0.052 0.000 1.114 392 F CA -0.012 57.949 58.000 -0.065 0.000 1.361 392 F CB -1.001 37.936 39.000 -0.105 0.000 1.063 392 F HN 0.330 nan 8.300 nan 0.000 0.550 393 N N 0.528 119.275 118.700 0.079 0.000 2.776 393 N HA -0.198 4.560 4.740 0.031 0.000 0.249 393 N C 0.229 175.772 175.510 0.055 0.000 1.111 393 N CA 0.467 53.560 53.050 0.071 0.000 0.711 393 N CB -1.420 37.104 38.487 0.062 0.000 1.065 393 N HN 0.382 nan 8.380 nan 0.000 0.556 394 L N -1.232 120.030 121.223 0.065 0.000 2.640 394 L HA 0.227 4.585 4.340 0.031 0.000 0.230 394 L C 0.578 177.479 176.870 0.053 0.000 1.123 394 L CA -0.217 54.643 54.840 0.032 0.000 0.900 394 L CB -0.022 42.047 42.059 0.018 0.000 1.146 394 L HN 0.217 nan 8.230 nan 0.000 0.484 395 Y N 2.871 123.142 120.300 -0.049 0.000 2.323 395 Y HA 0.342 4.911 4.550 0.031 0.000 0.331 395 Y C -1.495 174.381 175.900 -0.040 0.000 1.092 395 Y CA -2.009 56.055 58.100 -0.059 0.000 1.150 395 Y CB 1.208 39.609 38.460 -0.098 0.000 1.200 395 Y HN -0.100 nan 8.280 nan 0.000 0.472 396 P HA 0.148 nan 4.420 nan 0.000 0.262 396 P C 1.047 178.125 177.300 -0.370 0.000 1.304 396 P CA 0.210 62.753 63.100 -0.927 0.000 0.859 396 P CB 0.196 31.331 31.700 -0.942 0.000 1.310 397 R N 0.948 121.322 120.500 -0.210 0.000 2.113 397 R HA -0.092 4.266 4.340 0.031 0.000 0.244 397 R C 0.376 176.618 176.300 -0.097 0.000 1.142 397 R CA 1.339 57.365 56.100 -0.124 0.000 0.953 397 R CB 0.113 30.360 30.300 -0.088 0.000 0.860 397 R HN 0.076 nan 8.270 nan 0.000 0.438 398 K N -1.539 118.817 120.400 -0.073 0.000 2.281 398 K HA 0.284 4.623 4.320 0.031 0.000 0.242 398 K C 0.256 176.864 176.600 0.013 0.000 0.971 398 K CA 0.068 56.335 56.287 -0.032 0.000 0.834 398 K CB 1.773 34.263 32.500 -0.016 0.000 1.181 398 K HN 0.334 nan 8.250 nan 0.000 0.435 399 G N 1.114 109.926 108.800 0.021 0.000 2.159 399 G HA2 -0.294 3.685 3.960 0.031 0.000 0.256 399 G HA3 -0.294 3.685 3.960 0.031 0.000 0.256 399 G C 0.078 175.032 174.900 0.089 0.000 0.977 399 G CA 0.661 45.799 45.100 0.063 0.000 0.652 399 G HN 0.532 nan 8.290 nan 0.000 0.531 400 R N -0.289 120.223 120.500 0.020 0.000 2.508 400 R HA 0.498 4.857 4.340 0.031 0.000 0.283 400 R C -0.406 175.887 176.300 -0.011 0.000 1.120 400 R CA -1.032 55.077 56.100 0.015 0.000 0.958 400 R CB 0.553 30.820 30.300 -0.055 0.000 1.215 400 R HN 0.014 nan 8.270 nan 0.000 0.427 401 I N 4.318 124.898 120.570 0.017 0.000 2.293 401 I HA 0.358 4.546 4.170 0.031 0.000 0.299 401 I C 0.085 176.237 176.117 0.058 0.000 1.153 401 I CA 0.215 61.526 61.300 0.019 0.000 1.302 401 I CB -0.093 37.909 38.000 0.004 0.000 1.460 401 I HN 0.679 nan 8.210 nan 0.000 0.552 402 A N 5.947 128.780 122.820 0.022 0.000 2.566 402 A HA 0.710 5.048 4.320 0.031 0.000 0.292 402 A C -0.748 176.840 177.584 0.007 0.000 1.112 402 A CA -0.552 51.500 52.037 0.025 0.000 0.707 402 A CB 1.491 20.482 19.000 -0.016 0.000 1.302 402 A HN 0.152 nan 8.150 nan 0.000 0.409 403 V N 1.320 121.242 119.914 0.014 0.000 2.521 403 V HA 0.475 4.613 4.120 0.031 0.000 0.286 403 V C 1.470 177.555 176.094 -0.015 0.000 1.034 403 V CA 1.946 64.251 62.300 0.009 0.000 1.045 403 V CB 0.283 32.118 31.823 0.021 0.000 0.974 403 V HN 2.165 nan 8.190 nan 0.000 0.480 404 G N 4.135 112.922 108.800 -0.021 0.000 2.308 404 G HA2 -0.239 3.739 3.960 0.031 0.000 0.221 404 G HA3 -0.239 3.739 3.960 0.031 0.000 0.221 404 G C 0.514 175.383 174.900 -0.051 0.000 1.032 404 G CA 0.122 45.201 45.100 -0.034 0.000 0.623 404 G HN 0.725 nan 8.290 nan 0.000 0.506 405 S N 1.442 117.105 115.700 -0.061 0.000 2.596 405 S HA 0.456 4.945 4.470 0.031 0.000 0.260 405 S C -0.058 174.506 174.600 -0.059 0.000 1.336 405 S CA -0.239 57.915 58.200 -0.076 0.000 0.993 405 S CB 0.772 63.917 63.200 -0.092 0.000 0.923 405 S HN 0.382 nan 8.310 nan 0.000 0.567 406 D N 1.133 121.497 120.400 -0.060 0.000 2.389 406 D HA 0.338 4.997 4.640 0.031 0.000 0.247 406 D C 0.020 176.293 176.300 -0.044 0.000 1.128 406 D CA -0.050 53.919 54.000 -0.051 0.000 0.884 406 D CB 0.803 41.574 40.800 -0.049 0.000 1.194 406 D HN 0.567 nan 8.370 nan 0.000 0.441 407 A N 2.859 125.653 122.820 -0.044 0.000 3.074 407 A HA 0.094 4.433 4.320 0.031 0.000 0.251 407 A C -0.422 177.144 177.584 -0.030 0.000 1.695 407 A CA -0.364 51.648 52.037 -0.042 0.000 1.343 407 A CB -0.381 18.585 19.000 -0.057 0.000 1.078 407 A HN 0.246 nan 8.150 nan 0.000 0.644 408 D N 0.834 121.219 120.400 -0.025 0.000 2.317 408 D HA 0.598 5.257 4.640 0.031 0.000 0.234 408 D C -0.527 175.765 176.300 -0.014 0.000 1.112 408 D CA 0.305 54.296 54.000 -0.015 0.000 0.840 408 D CB 1.373 42.165 40.800 -0.013 0.000 1.078 408 D HN 0.238 nan 8.370 nan 0.000 0.486 409 L N 1.045 122.264 121.223 -0.006 0.000 2.465 409 L HA 0.580 4.939 4.340 0.031 0.000 0.257 409 L C -0.770 176.110 176.870 0.017 0.000 0.988 409 L CA -1.044 53.794 54.840 -0.003 0.000 0.827 409 L CB 2.159 44.211 42.059 -0.011 0.000 1.397 409 L HN -0.007 nan 8.230 nan 0.000 0.410 410 V N 2.069 122.001 119.914 0.030 0.000 2.588 410 V HA 0.517 4.656 4.120 0.031 0.000 0.304 410 V C -0.285 175.858 176.094 0.082 0.000 1.042 410 V CA -0.478 61.868 62.300 0.078 0.000 0.877 410 V CB 2.119 34.024 31.823 0.138 0.000 0.996 410 V HN 0.545 nan 8.190 nan 0.000 0.425 411 I N 4.473 125.090 120.570 0.079 0.000 2.297 411 I HA 0.260 4.448 4.170 0.031 0.000 0.291 411 I C -0.426 175.761 176.117 0.118 0.000 1.033 411 I CA -0.039 61.301 61.300 0.067 0.000 1.253 411 I CB 0.680 38.693 38.000 0.022 0.000 1.396 411 I HN 0.659 nan 8.210 nan 0.000 0.476 412 W N 7.296 128.523 121.300 -0.123 0.000 2.551 412 W HA 0.279 4.951 4.660 0.019 0.000 0.330 412 W C -0.953 175.428 176.519 -0.231 0.000 1.063 412 W CA -0.479 56.749 57.345 -0.196 0.000 1.222 412 W CB 1.768 31.069 29.460 -0.265 0.000 1.349 412 W HN 0.404 nan 8.180 nan 0.000 0.536 413 D N 6.843 126.866 120.400 -0.627 0.000 2.396 413 D HA 0.241 4.900 4.640 0.031 0.000 0.225 413 D C -1.713 174.156 176.300 -0.718 0.000 1.121 413 D CA -2.419 51.282 54.000 -0.498 0.000 0.853 413 D CB 1.856 42.418 40.800 -0.396 0.000 1.043 413 D HN 0.052 nan 8.370 nan 0.000 0.500 414 P HA 0.100 nan 4.420 nan 0.000 0.245 414 P C 0.049 177.349 177.300 0.000 0.000 1.212 414 P CA 0.453 63.410 63.100 -0.239 0.000 0.774 414 P CB 0.762 32.536 31.700 0.124 0.000 0.999 415 D N -1.506 118.840 120.400 -0.090 0.000 3.084 415 D HA 0.068 4.726 4.640 0.031 0.000 0.294 415 D C 0.538 176.808 176.300 -0.050 0.000 1.165 415 D CA 0.566 54.557 54.000 -0.016 0.000 1.008 415 D CB -0.515 40.278 40.800 -0.012 0.000 1.266 415 D HN -0.056 nan 8.370 nan 0.000 0.449 416 S N 0.847 116.483 115.700 -0.107 0.000 2.568 416 S HA 0.238 4.727 4.470 0.031 0.000 0.282 416 S C 0.310 174.853 174.600 -0.095 0.000 1.338 416 S CA -0.292 57.850 58.200 -0.095 0.000 1.045 416 S CB 1.355 64.486 63.200 -0.115 0.000 0.873 416 S HN -0.073 nan 8.310 nan 0.000 0.516 417 V N 3.319 123.198 119.914 -0.057 0.000 2.667 417 V HA 0.531 4.669 4.120 0.031 0.000 0.308 417 V C -0.096 175.973 176.094 -0.041 0.000 1.048 417 V CA -0.682 61.596 62.300 -0.036 0.000 0.928 417 V CB 1.737 33.556 31.823 -0.006 0.000 1.004 417 V HN 0.758 nan 8.190 nan 0.000 0.444 418 K N 1.345 121.726 120.400 -0.031 0.000 2.501 418 K HA 0.494 4.832 4.320 0.031 0.000 0.252 418 K C -0.904 175.695 176.600 -0.002 0.000 0.934 418 K CA -0.697 55.574 56.287 -0.027 0.000 0.797 418 K CB 2.278 34.750 32.500 -0.046 0.000 1.270 418 K HN 0.649 nan 8.250 nan 0.000 0.431 419 T N 3.007 117.562 114.554 0.002 0.000 2.901 419 T HA 0.231 4.599 4.350 0.031 0.000 0.301 419 T C 0.595 175.308 174.700 0.021 0.000 1.012 419 T CA -0.138 61.972 62.100 0.016 0.000 1.135 419 T CB 0.195 69.069 68.868 0.009 0.000 0.936 419 T HN 0.290 nan 8.240 nan 0.000 0.539 420 I N 3.282 123.882 120.570 0.049 0.000 2.428 420 I HA 0.460 4.649 4.170 0.031 0.000 0.289 420 I C 0.589 176.734 176.117 0.048 0.000 1.019 420 I CA -0.245 61.099 61.300 0.072 0.000 1.351 420 I CB 1.112 39.196 38.000 0.140 0.000 1.412 420 I HN 0.708 nan 8.210 nan 0.000 0.513 421 S N 3.613 119.315 115.700 0.003 0.000 2.552 421 S HA 0.483 4.972 4.470 0.031 0.000 0.272 421 S C 0.232 174.641 174.600 -0.319 0.000 1.150 421 S CA -0.234 57.908 58.200 -0.098 0.000 0.849 421 S CB 1.521 64.667 63.200 -0.090 0.000 1.113 421 S HN 0.734 nan 8.310 nan 0.000 0.458 422 A N 2.288 124.821 122.820 -0.479 0.000 2.032 422 A HA -0.103 4.236 4.320 0.031 0.000 0.221 422 A C 1.969 179.186 177.584 -0.613 0.000 1.165 422 A CA 1.831 53.304 52.037 -0.940 0.000 0.645 422 A CB -0.812 17.903 19.000 -0.476 0.000 0.807 422 A HN 0.927 nan 8.150 nan 0.000 0.453 423 K N -0.769 119.449 120.400 -0.304 0.000 2.444 423 K HA 0.014 4.352 4.320 0.031 0.000 0.193 423 K C 0.806 177.348 176.600 -0.096 0.000 1.024 423 K CA 1.332 57.524 56.287 -0.158 0.000 1.077 423 K CB -0.170 32.264 32.500 -0.110 0.000 0.833 423 K HN 0.478 nan 8.250 nan 0.000 0.517 424 T N -1.970 112.524 114.554 -0.101 0.000 2.975 424 T HA 0.027 4.396 4.350 0.031 0.000 0.261 424 T C 0.630 175.365 174.700 0.059 0.000 0.984 424 T CA -0.552 61.535 62.100 -0.021 0.000 0.911 424 T CB -0.562 68.293 68.868 -0.022 0.000 1.127 424 T HN 0.513 nan 8.240 nan 0.000 0.514 425 H N 0.838 119.907 119.070 -0.002 0.000 2.615 425 H HA 0.409 4.983 4.556 0.030 0.000 0.363 425 H C 0.193 175.515 175.328 -0.010 0.000 1.148 425 H CA -0.852 55.200 56.048 0.007 0.000 1.401 425 H CB 0.629 30.413 29.762 0.038 0.000 1.461 425 H HN -0.119 nan 8.280 nan 0.000 0.588 426 N N 1.363 120.102 118.700 0.065 0.000 2.370 426 N HA -0.060 4.698 4.740 0.031 0.000 0.198 426 N C 0.021 175.435 175.510 -0.159 0.000 1.156 426 N CA 0.132 53.153 53.050 -0.049 0.000 0.839 426 N CB 0.481 38.911 38.487 -0.094 0.000 0.989 426 N HN 0.461 nan 8.380 nan 0.000 0.468 427 S N 0.135 115.618 115.700 -0.362 0.000 2.562 427 S HA 0.140 4.629 4.470 0.031 0.000 0.275 427 S C 1.400 175.903 174.600 -0.161 0.000 1.281 427 S CA -0.660 57.313 58.200 -0.378 0.000 1.045 427 S CB 0.891 63.718 63.200 -0.622 0.000 0.962 427 S HN 0.317 nan 8.310 nan 0.000 0.503 428 S N 4.211 119.867 115.700 -0.074 0.000 2.507 428 S HA 0.016 4.505 4.470 0.031 0.000 0.235 428 S C 0.665 175.303 174.600 0.063 0.000 0.988 428 S CA 0.100 58.304 58.200 0.006 0.000 0.944 428 S CB -0.586 62.607 63.200 -0.012 0.000 0.762 428 S HN 0.545 nan 8.310 nan 0.000 0.526 429 L N 2.283 123.543 121.223 0.062 0.000 2.499 429 L HA 0.141 4.500 4.340 0.031 0.000 0.281 429 L C 1.414 178.406 176.870 0.204 0.000 1.234 429 L CA 0.594 55.513 54.840 0.132 0.000 0.839 429 L CB 0.026 42.147 42.059 0.103 0.000 1.104 429 L HN 0.088 nan 8.230 nan 0.000 0.500 430 E N 0.694 120.976 120.200 0.136 0.000 2.170 430 E HA 0.009 4.377 4.350 0.031 0.000 0.191 430 E C -0.735 175.741 176.600 -0.206 0.000 0.981 430 E CA 0.946 57.333 56.400 -0.021 0.000 0.830 430 E CB 0.030 29.729 29.700 -0.002 0.000 0.775 430 E HN 0.436 nan 8.360 nan 0.000 0.470 431 Y N -0.136 120.182 120.300 0.029 0.000 2.446 431 Y HA 0.409 4.978 4.550 0.031 0.000 0.338 431 Y C -0.189 175.708 175.900 -0.004 0.000 1.055 431 Y CA -1.079 57.001 58.100 -0.033 0.000 1.101 431 Y CB 1.597 40.007 38.460 -0.082 0.000 1.221 431 Y HN -0.204 nan 8.280 nan 0.000 0.460 432 N N 1.985 120.731 118.700 0.078 0.000 2.258 432 N HA 0.330 5.088 4.740 0.031 0.000 0.299 432 N C 0.556 175.944 175.510 -0.204 0.000 1.047 432 N CA -0.602 52.464 53.050 0.026 0.000 0.814 432 N CB 1.133 39.688 38.487 0.114 0.000 1.413 432 N HN 0.736 nan 8.380 nan 0.000 0.478 433 I N -0.447 119.816 120.570 -0.512 0.000 2.830 433 I HA 0.081 4.270 4.170 0.031 0.000 0.263 433 I C -0.050 175.687 176.117 -0.634 0.000 1.230 433 I CA 0.781 61.550 61.300 -0.885 0.000 1.480 433 I CB -0.195 37.100 38.000 -1.175 0.000 1.095 433 I HN 0.364 nan 8.210 nan 0.000 0.455 434 F N 1.489 121.435 119.950 -0.006 0.000 2.693 434 F HA 0.295 4.842 4.527 0.032 0.000 0.303 434 F C 0.971 176.789 175.800 0.029 0.000 1.097 434 F CA -0.819 57.205 58.000 0.040 0.000 1.330 434 F CB -0.697 38.340 39.000 0.062 0.000 1.067 434 F HN 0.014 nan 8.300 nan 0.000 0.565 435 E N 1.185 121.436 120.200 0.085 0.000 2.868 435 E HA 0.200 4.569 4.350 0.031 0.000 0.246 435 E C 1.368 178.010 176.600 0.069 0.000 0.962 435 E CA 1.010 57.444 56.400 0.056 0.000 0.955 435 E CB -0.284 29.429 29.700 0.021 0.000 0.903 435 E HN 0.531 nan 8.360 nan 0.000 0.524 436 G N 3.847 112.683 108.800 0.061 0.000 2.159 436 G HA2 -0.356 3.623 3.960 0.031 0.000 0.256 436 G HA3 -0.356 3.623 3.960 0.031 0.000 0.256 436 G C 0.388 175.332 174.900 0.073 0.000 0.977 436 G CA 0.260 45.392 45.100 0.054 0.000 0.652 436 G HN 0.672 nan 8.290 nan 0.000 0.531 437 M N 1.532 121.196 119.600 0.106 0.000 2.246 437 M HA 0.406 4.905 4.480 0.031 0.000 0.350 437 M C 0.010 176.356 176.300 0.077 0.000 1.406 437 M CA 0.104 55.471 55.300 0.111 0.000 1.089 437 M CB 0.382 33.079 32.600 0.161 0.000 1.782 437 M HN 0.048 nan 8.290 nan 0.000 0.457 438 E N 5.339 125.577 120.200 0.063 0.000 1.865 438 E HA 0.122 4.490 4.350 0.031 0.000 0.269 438 E C -1.195 175.435 176.600 0.049 0.000 1.177 438 E CA 0.009 56.436 56.400 0.045 0.000 0.932 438 E CB 0.470 30.193 29.700 0.039 0.000 1.066 438 E HN 0.658 nan 8.360 nan 0.000 0.405 439 C N 4.727 124.053 119.300 0.044 0.000 2.239 439 C HA 0.285 4.763 4.460 0.031 0.000 0.323 439 C C 0.628 175.648 174.990 0.049 0.000 1.205 439 C CA -0.738 58.313 59.018 0.055 0.000 1.584 439 C CB -0.321 27.447 27.740 0.047 0.000 2.201 439 C HN 0.636 nan 8.230 nan 0.000 0.475 440 R N 3.750 124.301 120.500 0.084 0.000 2.401 440 R HA 0.500 4.858 4.340 0.031 0.000 0.299 440 R C 0.342 176.740 176.300 0.164 0.000 1.064 440 R CA 1.215 57.374 56.100 0.098 0.000 1.000 440 R CB 0.216 30.593 30.300 0.127 0.000 0.973 440 R HN 1.179 nan 8.270 nan 0.000 0.438 441 G N 2.224 110.987 108.800 -0.061 0.000 3.233 441 G HA2 0.011 3.989 3.960 0.031 0.000 0.686 441 G HA3 0.011 3.989 3.960 0.031 0.000 0.686 441 G C -1.100 173.363 174.900 -0.728 0.000 1.153 441 G CA -0.341 44.520 45.100 -0.398 0.000 0.853 441 G HN 0.951 nan 8.290 nan 0.000 0.582 442 S N 2.182 116.970 115.700 -1.521 0.000 2.565 442 S HA 0.867 5.356 4.470 0.031 0.000 0.274 442 S C -3.278 170.591 174.600 -1.219 0.000 1.144 442 S CA -0.994 56.497 58.200 -1.181 0.000 0.849 442 S CB 2.695 65.586 63.200 -0.515 0.000 1.103 442 S HN 0.608 nan 8.310 nan 0.000 0.455 443 P HA 0.475 nan 4.420 nan 0.000 0.272 443 P C -0.074 177.122 177.300 -0.174 0.000 1.240 443 P CA -0.527 62.483 63.100 -0.150 0.000 0.791 443 P CB 0.526 32.263 31.700 0.061 0.000 0.978 444 L N -0.293 120.881 121.223 -0.080 0.000 2.691 444 L HA 0.228 4.587 4.340 0.031 0.000 0.185 444 L C -0.019 176.841 176.870 -0.017 0.000 1.081 444 L CA 0.241 55.041 54.840 -0.067 0.000 0.865 444 L CB 0.245 42.264 42.059 -0.066 0.000 1.370 444 L HN 0.039 nan 8.230 nan 0.000 0.488 445 V N 0.882 120.801 119.914 0.008 0.000 2.540 445 V HA 0.470 4.608 4.120 0.031 0.000 0.302 445 V C -0.624 175.493 176.094 0.039 0.000 1.035 445 V CA -0.720 61.594 62.300 0.024 0.000 0.873 445 V CB 2.326 34.162 31.823 0.022 0.000 0.992 445 V HN -0.160 nan 8.190 nan 0.000 0.428 446 V N 5.929 125.867 119.914 0.040 0.000 2.487 446 V HA 0.536 4.674 4.120 0.031 0.000 0.298 446 V C -0.382 175.733 176.094 0.035 0.000 1.028 446 V CA -0.389 61.936 62.300 0.043 0.000 0.860 446 V CB 1.801 33.650 31.823 0.043 0.000 0.991 446 V HN 0.701 nan 8.190 nan 0.000 0.427 447 I N 3.682 124.266 120.570 0.025 0.000 2.362 447 I HA 0.488 4.677 4.170 0.031 0.000 0.289 447 I C 0.072 176.195 176.117 0.011 0.000 0.994 447 I CA 0.023 61.332 61.300 0.015 0.000 1.158 447 I CB 1.902 39.902 38.000 0.001 0.000 1.315 447 I HN 0.595 nan 8.210 nan 0.000 0.451 448 S N 5.683 121.392 115.700 0.013 0.000 2.552 448 S HA 0.320 4.809 4.470 0.031 0.000 0.314 448 S C -0.202 174.402 174.600 0.007 0.000 1.099 448 S CA -0.301 57.907 58.200 0.013 0.000 1.070 448 S CB 0.710 63.924 63.200 0.024 0.000 0.998 448 S HN 0.706 nan 8.310 nan 0.000 0.474 449 Q N 2.852 122.650 119.800 -0.002 0.000 2.468 449 Q HA -0.240 4.118 4.340 0.031 0.000 0.289 449 Q C 0.980 176.968 176.000 -0.021 0.000 1.299 449 Q CA 0.873 56.670 55.803 -0.010 0.000 0.838 449 Q CB -1.914 26.825 28.738 0.002 0.000 1.195 449 Q HN 1.582 nan 8.270 nan 0.000 0.456 450 G N -0.659 108.123 108.800 -0.030 0.000 2.267 450 G HA2 -0.349 3.629 3.960 0.031 0.000 0.257 450 G HA3 -0.349 3.629 3.960 0.031 0.000 0.257 450 G C 0.117 174.997 174.900 -0.034 0.000 0.998 450 G CA 0.672 45.744 45.100 -0.047 0.000 0.620 450 G HN 0.289 nan 8.290 nan 0.000 0.529 451 K N 0.318 120.710 120.400 -0.014 0.000 2.156 451 K HA 0.628 4.967 4.320 0.031 0.000 0.271 451 K C 0.289 176.896 176.600 0.012 0.000 0.995 451 K CA -0.835 55.450 56.287 -0.003 0.000 0.890 451 K CB 1.712 34.216 32.500 0.007 0.000 1.073 451 K HN 0.218 nan 8.250 nan 0.000 0.454 452 I N 3.531 124.110 120.570 0.016 0.000 2.436 452 I HA -0.078 4.111 4.170 0.031 0.000 0.289 452 I C 1.263 177.433 176.117 0.088 0.000 1.083 452 I CA -0.041 61.285 61.300 0.043 0.000 1.372 452 I CB 0.678 38.701 38.000 0.038 0.000 1.408 452 I HN 0.507 nan 8.210 nan 0.000 0.516 453 V N 5.007 124.972 119.914 0.085 0.000 3.643 453 V HA 0.345 4.483 4.120 0.031 0.000 0.280 453 V C -0.061 176.075 176.094 0.069 0.000 1.351 453 V CA 0.040 62.395 62.300 0.092 0.000 1.073 453 V CB 0.453 32.303 31.823 0.046 0.000 0.863 453 V HN 0.532 nan 8.190 nan 0.000 0.436 454 L N 2.171 123.441 121.223 0.079 0.000 2.493 454 L HA 0.799 5.158 4.340 0.031 0.000 0.265 454 L C -1.143 175.769 176.870 0.071 0.000 0.954 454 L CA -0.554 54.304 54.840 0.029 0.000 0.844 454 L CB 2.023 44.080 42.059 -0.003 0.000 1.302 454 L HN 0.677 nan 8.230 nan 0.000 0.405 455 E N 2.382 122.626 120.200 0.073 0.000 2.388 455 E HA 0.359 4.728 4.350 0.031 0.000 0.280 455 E C -1.336 175.300 176.600 0.060 0.000 1.019 455 E CA -0.784 55.664 56.400 0.080 0.000 0.806 455 E CB 1.147 30.917 29.700 0.117 0.000 1.246 455 E HN 0.504 nan 8.360 nan 0.000 0.443 456 D N 1.538 121.959 120.400 0.036 0.000 2.720 456 D HA -0.240 4.418 4.640 0.031 0.000 0.229 456 D C 0.965 177.262 176.300 -0.005 0.000 1.198 456 D CA 2.143 56.155 54.000 0.019 0.000 0.639 456 D CB -1.178 39.645 40.800 0.038 0.000 1.003 456 D HN 1.160 nan 8.370 nan 0.000 0.411 457 G N -0.805 107.978 108.800 -0.028 0.000 2.189 457 G HA2 -0.345 3.634 3.960 0.031 0.000 0.267 457 G HA3 -0.345 3.634 3.960 0.031 0.000 0.267 457 G C 0.521 175.376 174.900 -0.074 0.000 0.975 457 G CA 0.882 45.953 45.100 -0.048 0.000 0.644 457 G HN 0.513 nan 8.290 nan 0.000 0.537 458 T N 2.026 116.516 114.554 -0.107 0.000 2.797 458 T HA 0.603 4.972 4.350 0.031 0.000 0.279 458 T C -0.023 174.417 174.700 -0.433 0.000 0.991 458 T CA -0.641 61.325 62.100 -0.223 0.000 0.979 458 T CB 1.703 70.456 68.868 -0.192 0.000 0.943 458 T HN 0.109 nan 8.240 nan 0.000 0.444 459 L N 4.108 125.108 121.223 -0.372 0.000 2.319 459 L HA 0.310 4.669 4.340 0.031 0.000 0.280 459 L C 0.164 176.754 176.870 -0.466 0.000 1.099 459 L CA 0.098 54.737 54.840 -0.335 0.000 0.828 459 L CB 0.138 42.097 42.059 -0.167 0.000 1.150 459 L HN 0.800 nan 8.230 nan 0.000 0.442 460 H N 2.157 121.230 119.070 0.005 0.000 2.317 460 H HA 0.375 4.928 4.556 -0.005 0.000 0.231 460 H C -0.006 175.334 175.328 0.020 0.000 1.442 460 H CA -0.563 55.494 56.048 0.015 0.000 1.336 460 H CB 0.903 30.671 29.762 0.011 0.000 1.533 460 H HN 0.392 nan 8.280 nan 0.000 0.522 461 V N -0.436 119.534 119.914 0.093 0.000 2.612 461 V HA 0.611 4.750 4.120 0.031 0.000 0.301 461 V C 0.165 176.341 176.094 0.136 0.000 1.046 461 V CA -0.525 61.825 62.300 0.083 0.000 0.946 461 V CB 1.980 33.807 31.823 0.007 0.000 1.003 461 V HN 0.370 nan 8.190 nan 0.000 0.459 462 T N 3.792 118.422 114.554 0.127 0.000 2.758 462 T HA 0.368 4.736 4.350 0.031 0.000 0.285 462 T C -0.188 174.616 174.700 0.173 0.000 0.981 462 T CA -0.182 61.994 62.100 0.127 0.000 0.965 462 T CB 1.066 69.981 68.868 0.080 0.000 0.927 462 T HN 0.982 nan 8.240 nan 0.000 0.448 463 E N 1.777 122.089 120.200 0.185 0.000 2.413 463 E HA 0.307 4.676 4.350 0.031 0.000 0.263 463 E C 1.235 177.894 176.600 0.098 0.000 1.015 463 E CA 0.658 57.168 56.400 0.184 0.000 0.916 463 E CB 0.128 29.749 29.700 -0.133 0.000 0.947 463 E HN 0.983 nan 8.360 nan 0.000 0.440 464 G N 2.821 111.690 108.800 0.115 0.000 2.187 464 G HA2 -0.352 3.627 3.960 0.031 0.000 0.261 464 G HA3 -0.352 3.627 3.960 0.031 0.000 0.261 464 G C 0.713 175.662 174.900 0.081 0.000 1.000 464 G CA 0.962 46.106 45.100 0.073 0.000 0.718 464 G HN 0.642 nan 8.290 nan 0.000 0.519 465 S N -0.931 114.826 115.700 0.095 0.000 2.501 465 S HA 0.426 4.915 4.470 0.031 0.000 0.220 465 S C 1.544 176.202 174.600 0.097 0.000 0.997 465 S CA 0.785 59.035 58.200 0.083 0.000 0.919 465 S CB 0.395 63.639 63.200 0.073 0.000 0.778 465 S HN 1.555 nan 8.310 nan 0.000 0.523 466 G N 1.431 110.312 108.800 0.136 0.000 2.483 466 G HA2 0.451 4.430 3.960 0.031 0.000 0.248 466 G HA3 0.451 4.430 3.960 0.031 0.000 0.248 466 G C -0.430 174.595 174.900 0.209 0.000 1.248 466 G CA -0.834 44.378 45.100 0.186 0.000 0.838 466 G HN 0.416 nan 8.290 nan 0.000 0.566 467 R N 0.177 120.746 120.500 0.114 0.000 2.368 467 R HA 0.201 4.560 4.340 0.031 0.000 0.302 467 R C -0.869 175.291 176.300 -0.232 0.000 1.002 467 R CA -0.727 55.383 56.100 0.017 0.000 0.929 467 R CB 1.462 31.748 30.300 -0.024 0.000 1.073 467 R HN 0.626 nan 8.270 nan 0.000 0.464 468 Y N 3.981 123.973 120.300 -0.513 0.000 2.465 468 Y HA 0.078 4.647 4.550 0.031 0.000 0.331 468 Y C -0.356 175.301 175.900 -0.404 0.000 1.102 468 Y CA -0.094 57.487 58.100 -0.865 0.000 1.358 468 Y CB 0.511 38.623 38.460 -0.579 0.000 1.213 468 Y HN 0.368 nan 8.280 nan 0.000 0.525 469 I N 9.702 129.697 120.570 -0.958 0.000 2.312 469 I HA 0.264 4.453 4.170 0.031 0.000 0.290 469 I C -2.420 173.268 176.117 -0.716 0.000 1.008 469 I CA -2.729 58.217 61.300 -0.590 0.000 1.226 469 I CB 0.925 38.687 38.000 -0.396 0.000 1.371 469 I HN 0.507 nan 8.210 nan 0.000 0.468 470 P HA 0.330 nan 4.420 nan 0.000 0.276 470 P C -0.723 176.485 177.300 -0.153 0.000 1.230 470 P CA -0.412 62.591 63.100 -0.162 0.000 0.776 470 P CB 0.583 32.286 31.700 0.005 0.000 0.888 471 R N 2.383 122.810 120.500 -0.121 0.000 2.310 471 R HA 0.351 4.710 4.340 0.031 0.000 0.324 471 R C 0.130 176.404 176.300 -0.043 0.000 0.955 471 R CA -0.758 55.291 56.100 -0.085 0.000 0.830 471 R CB 1.525 31.764 30.300 -0.101 0.000 1.154 471 R HN 0.371 nan 8.270 nan 0.000 0.458 472 K N 3.629 124.017 120.400 -0.020 0.000 2.202 472 K HA 0.224 4.563 4.320 0.031 0.000 0.264 472 K C -2.068 174.525 176.600 -0.011 0.000 1.010 472 K CA -1.524 54.761 56.287 -0.003 0.000 0.940 472 K CB 0.519 33.030 32.500 0.019 0.000 0.983 472 K HN 0.266 nan 8.250 nan 0.000 0.475 473 P HA 0.152 nan 4.420 nan 0.000 0.279 473 P C -0.660 176.572 177.300 -0.115 0.000 1.282 473 P CA -0.492 62.487 63.100 -0.203 0.000 0.788 473 P CB 0.149 31.603 31.700 -0.410 0.000 1.139 474 F N -4.360 115.397 119.950 -0.322 0.000 2.983 474 F HA -0.136 4.409 4.527 0.031 0.000 0.288 474 F C -1.835 173.944 175.800 -0.036 0.000 0.980 474 F CA -0.253 57.496 58.000 -0.417 0.000 0.965 474 F CB -2.914 35.899 39.000 -0.312 0.000 0.967 474 F HN 0.204 nan 8.300 nan 0.000 0.800 475 P HA 0.018 nan 4.420 nan 0.000 0.258 475 P C 0.878 178.350 177.300 0.288 0.000 1.187 475 P CA 0.336 63.568 63.100 0.220 0.000 0.767 475 P CB 0.678 32.483 31.700 0.174 0.000 0.770 476 D N 2.227 122.766 120.400 0.232 0.000 2.192 476 D HA -0.255 4.403 4.640 0.031 0.000 0.189 476 D C 1.275 177.718 176.300 0.239 0.000 1.007 476 D CA 1.487 55.618 54.000 0.218 0.000 0.859 476 D CB -0.703 40.204 40.800 0.178 0.000 0.936 476 D HN 0.384 nan 8.370 nan 0.000 0.447 477 F N 0.253 120.245 119.950 0.070 0.000 2.192 477 F HA -0.193 4.354 4.527 0.034 0.000 0.301 477 F C 1.992 177.837 175.800 0.075 0.000 1.079 477 F CA 0.995 59.019 58.000 0.040 0.000 1.303 477 F CB 0.033 39.023 39.000 -0.018 0.000 1.024 477 F HN -0.113 nan 8.300 nan 0.000 0.494 478 V N -2.196 117.800 119.914 0.137 0.000 2.581 478 V HA -0.148 3.990 4.120 0.031 0.000 0.240 478 V C 1.623 177.694 176.094 -0.040 0.000 1.054 478 V CA 1.074 63.394 62.300 0.033 0.000 1.076 478 V CB -0.864 30.999 31.823 0.067 0.000 0.748 478 V HN 0.202 nan 8.190 nan 0.000 0.474 479 Y N 0.514 120.867 120.300 0.088 0.000 2.490 479 Y HA 0.100 4.668 4.550 0.030 0.000 0.285 479 Y C 2.388 178.337 175.900 0.082 0.000 1.117 479 Y CA 0.691 58.862 58.100 0.118 0.000 1.262 479 Y CB -0.003 38.596 38.460 0.232 0.000 1.043 479 Y HN 0.105 nan 8.280 nan 0.000 0.553 480 K N 0.095 120.599 120.400 0.175 0.000 2.113 480 K HA -0.248 4.090 4.320 0.031 0.000 0.208 480 K C 2.052 178.676 176.600 0.041 0.000 1.047 480 K CA 1.700 58.044 56.287 0.095 0.000 0.928 480 K CB -0.108 32.434 32.500 0.069 0.000 0.716 480 K HN 0.295 nan 8.250 nan 0.000 0.446 481 R N 0.199 120.695 120.500 -0.007 0.000 2.075 481 R HA 0.019 4.378 4.340 0.031 0.000 0.226 481 R C 2.313 178.589 176.300 -0.040 0.000 1.114 481 R CA 0.818 56.892 56.100 -0.043 0.000 0.972 481 R CB -0.116 30.129 30.300 -0.092 0.000 0.869 481 R HN 0.104 nan 8.270 nan 0.000 0.437 482 I N 1.597 122.128 120.570 -0.065 0.000 2.127 482 I HA -0.319 3.870 4.170 0.031 0.000 0.241 482 I C 2.007 178.147 176.117 0.038 0.000 1.075 482 I CA 1.726 62.989 61.300 -0.062 0.000 1.334 482 I CB -0.860 37.012 38.000 -0.214 0.000 1.040 482 I HN 0.199 nan 8.210 nan 0.000 0.405 483 K N 0.813 121.277 120.400 0.106 0.000 2.063 483 K HA -0.157 4.182 4.320 0.031 0.000 0.208 483 K C 2.240 178.867 176.600 0.044 0.000 1.048 483 K CA 1.628 57.975 56.287 0.099 0.000 0.928 483 K CB -0.257 32.306 32.500 0.105 0.000 0.713 483 K HN 0.325 nan 8.250 nan 0.000 0.442 484 A N 1.635 124.471 122.820 0.026 0.000 1.908 484 A HA -0.211 4.128 4.320 0.031 0.000 0.218 484 A C 2.071 179.658 177.584 0.004 0.000 1.181 484 A CA 1.510 53.552 52.037 0.009 0.000 0.627 484 A CB -0.396 18.604 19.000 -0.002 0.000 0.818 484 A HN 0.238 nan 8.150 nan 0.000 0.445 485 R N -0.652 119.848 120.500 0.000 0.000 2.073 485 R HA -0.020 4.338 4.340 0.031 0.000 0.229 485 R C 2.487 178.790 176.300 0.003 0.000 1.120 485 R CA 1.294 57.390 56.100 -0.007 0.000 0.967 485 R CB -0.349 29.938 30.300 -0.021 0.000 0.862 485 R HN 0.486 nan 8.270 nan 0.000 0.436 486 S N 0.827 116.537 115.700 0.016 0.000 2.400 486 S HA -0.120 4.368 4.470 0.031 0.000 0.232 486 S C 1.704 176.315 174.600 0.019 0.000 1.025 486 S CA 1.138 59.353 58.200 0.024 0.000 0.993 486 S CB -0.160 63.067 63.200 0.046 0.000 0.808 486 S HN 0.324 nan 8.310 nan 0.000 0.478 487 R N 0.472 120.981 120.500 0.015 0.000 2.193 487 R HA 0.016 4.375 4.340 0.031 0.000 0.229 487 R C 0.480 176.784 176.300 0.007 0.000 1.110 487 R CA 0.565 56.671 56.100 0.009 0.000 0.988 487 R CB -0.537 29.767 30.300 0.006 0.000 0.871 487 R HN 0.374 nan 8.270 nan 0.000 0.458 488 L N 0.043 121.269 121.223 0.005 0.000 2.456 488 L HA 0.290 4.649 4.340 0.031 0.000 0.257 488 L C 0.459 177.332 176.870 0.006 0.000 1.162 488 L CA -0.510 54.332 54.840 0.003 0.000 0.808 488 L CB 0.935 42.994 42.059 -0.001 0.000 1.136 488 L HN -0.015 nan 8.230 nan 0.000 0.466 489 A N 1.670 124.494 122.820 0.005 0.000 3.218 489 A HA 0.396 4.735 4.320 0.031 0.000 0.321 489 A C 0.038 177.626 177.584 0.008 0.000 1.012 489 A CA -0.472 51.569 52.037 0.008 0.000 0.948 489 A CB -0.304 18.700 19.000 0.007 0.000 1.050 489 A HN 0.878 nan 8.150 nan 0.000 0.492 490 E N 0.000 120.205 120.200 0.008 0.000 2.725 490 E HA 0.000 4.369 4.350 0.031 0.000 0.291 490 E CA 0.000 56.405 56.400 0.009 0.000 0.976 490 E CB 0.000 29.708 29.700 0.013 0.000 0.812 490 E HN 0.000 nan 8.360 nan 0.000 0.440