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_C 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 0.000 176.267 176.300 -0.054 0.000 2.045 15 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 15 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 16 R N 0.018 120.505 120.500 -0.021 0.000 2.537 16 R HA 0.503 4.841 4.340 -0.002 0.000 0.280 16 R C -0.531 175.768 176.300 -0.002 0.000 1.058 16 R CA -0.041 56.054 56.100 -0.008 0.000 1.057 16 R CB 0.325 30.708 30.300 0.138 0.000 0.973 16 R HN 0.317 nan 8.270 nan 0.000 0.438 17 L N 3.105 124.298 121.223 -0.051 0.000 2.591 17 L HA 0.455 4.794 4.340 -0.002 0.000 0.257 17 L C -2.182 174.720 176.870 0.053 0.000 0.935 17 L CA -0.773 54.067 54.840 -0.001 0.000 0.873 17 L CB 2.117 44.148 42.059 -0.047 0.000 1.397 17 L HN 0.493 nan 8.230 nan 0.000 0.414 18 L N 4.897 126.187 121.223 0.112 0.000 2.438 18 L HA 0.691 5.029 4.340 -0.002 0.000 0.270 18 L C -1.478 175.433 176.870 0.068 0.000 0.972 18 L CA -0.151 54.782 54.840 0.156 0.000 0.831 18 L CB 1.780 43.947 42.059 0.179 0.000 1.273 18 L HN 0.519 nan 8.230 nan 0.000 0.405 19 I N 4.724 125.325 120.570 0.051 0.000 2.339 19 I HA 0.407 4.576 4.170 -0.002 0.000 0.290 19 I C -0.275 175.850 176.117 0.013 0.000 0.994 19 I CA -0.700 60.611 61.300 0.018 0.000 1.191 19 I CB 1.229 39.233 38.000 0.005 0.000 1.343 19 I HN 0.520 nan 8.210 nan 0.000 0.458 20 K N 3.814 124.206 120.400 -0.013 0.000 2.164 20 K HA 0.567 4.885 4.320 -0.002 0.000 0.258 20 K C 0.732 177.308 176.600 -0.041 0.000 0.951 20 K CA -0.443 55.831 56.287 -0.022 0.000 0.844 20 K CB 1.831 34.309 32.500 -0.037 0.000 1.099 20 K HN 0.877 nan 8.250 nan 0.000 0.435 21 G N 1.282 110.081 108.800 -0.002 0.000 2.148 21 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 21 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 21 G C 0.362 175.318 174.900 0.093 0.000 0.981 21 G CA 0.032 45.148 45.100 0.026 0.000 0.670 21 G HN 0.831 nan 8.290 nan 0.000 0.528 22 G N -0.671 108.166 108.800 0.062 0.000 2.451 22 G HA2 0.544 4.503 3.960 -0.002 0.000 0.303 22 G HA3 0.544 4.503 3.960 -0.002 0.000 0.303 22 G C -0.129 174.758 174.900 -0.023 0.000 1.166 22 G CA -0.249 44.874 45.100 0.038 0.000 0.884 22 G HN 0.394 nan 8.290 nan 0.000 0.514 23 K N 1.634 121.934 120.400 -0.166 0.000 2.267 23 K HA 0.276 4.594 4.320 -0.002 0.000 0.282 23 K C -0.032 176.322 176.600 -0.411 0.000 1.078 23 K CA -0.431 55.530 56.287 -0.543 0.000 0.903 23 K CB 0.408 32.502 32.500 -0.677 0.000 1.111 23 K HN 0.334 nan 8.250 nan 0.000 0.475 24 I N 5.296 125.517 120.570 -0.581 0.000 2.421 24 I HA 0.020 4.189 4.170 -0.002 0.000 0.291 24 I C -0.393 175.464 176.117 -0.433 0.000 1.089 24 I CA -0.449 60.495 61.300 -0.594 0.000 1.354 24 I CB 0.915 38.214 38.000 -1.169 0.000 1.413 24 I HN 0.231 nan 8.210 nan 0.000 0.513 25 V N 7.341 127.142 119.914 -0.189 0.000 2.313 25 V HA 0.338 4.457 4.120 -0.002 0.000 0.278 25 V C 0.200 176.305 176.094 0.018 0.000 1.017 25 V CA -0.688 61.583 62.300 -0.049 0.000 0.823 25 V CB 0.924 32.741 31.823 -0.009 0.000 1.010 25 V HN 0.659 nan 8.190 nan 0.000 0.443 26 N N 2.836 121.589 118.700 0.088 0.000 2.725 26 N HA 0.274 5.013 4.740 -0.002 0.000 0.312 26 N C 0.915 176.479 175.510 0.089 0.000 1.295 26 N CA -0.414 52.698 53.050 0.103 0.000 0.914 26 N CB 1.123 39.705 38.487 0.158 0.000 1.177 26 N HN 0.749 nan 8.380 nan 0.000 0.601 27 D N -0.886 119.559 120.400 0.075 0.000 2.347 27 D HA -0.104 4.535 4.640 -0.002 0.000 0.213 27 D C 0.455 176.783 176.300 0.047 0.000 0.985 27 D CA 0.735 54.762 54.000 0.045 0.000 0.879 27 D CB 0.082 40.881 40.800 -0.002 0.000 0.919 27 D HN 0.590 nan 8.370 nan 0.000 0.526 28 D N -0.115 120.325 120.400 0.068 0.000 2.422 28 D HA -0.037 4.602 4.640 -0.002 0.000 0.218 28 D C 0.726 177.068 176.300 0.071 0.000 1.047 28 D CA 0.310 54.346 54.000 0.059 0.000 0.885 28 D CB 0.332 41.166 40.800 0.056 0.000 1.035 28 D HN 0.516 nan 8.370 nan 0.000 0.502 29 Q N -0.791 119.075 119.800 0.109 0.000 2.647 29 Q HA 0.483 4.822 4.340 -0.002 0.000 0.283 29 Q C -1.869 174.266 176.000 0.226 0.000 0.943 29 Q CA -0.882 55.002 55.803 0.136 0.000 0.813 29 Q CB 1.124 29.921 28.738 0.099 0.000 1.477 29 Q HN -0.124 nan 8.270 nan 0.000 0.393 30 S N 1.291 117.114 115.700 0.205 0.000 2.537 30 S HA 0.946 5.415 4.470 -0.002 0.000 0.301 30 S C -1.049 173.731 174.600 0.300 0.000 1.092 30 S CA -0.540 57.755 58.200 0.159 0.000 1.048 30 S CB 0.561 63.770 63.200 0.015 0.000 1.053 30 S HN 0.556 nan 8.310 nan 0.000 0.501 31 F N -1.263 118.622 119.950 -0.107 0.000 2.713 31 F HA 0.604 5.129 4.527 -0.002 0.000 0.311 31 F C -1.971 173.728 175.800 -0.168 0.000 1.141 31 F CA -1.804 56.155 58.000 -0.068 0.000 0.939 31 F CB 0.435 39.443 39.000 0.014 0.000 1.325 31 F HN 0.416 nan 8.300 nan 0.000 0.453 32 Y N 1.560 121.898 120.300 0.063 0.000 2.350 32 Y HA 0.732 5.281 4.550 -0.002 0.000 0.340 32 Y C 0.364 176.273 175.900 0.015 0.000 1.006 32 Y CA 0.036 58.120 58.100 -0.027 0.000 1.166 32 Y CB 1.147 39.622 38.460 0.026 0.000 1.168 32 Y HN 1.023 nan 8.280 nan 0.000 0.502 33 A N 2.429 125.263 122.820 0.023 0.000 2.610 33 A HA 0.574 4.893 4.320 -0.002 0.000 0.291 33 A C -1.575 176.021 177.584 0.020 0.000 1.086 33 A CA -1.094 50.988 52.037 0.075 0.000 0.677 33 A CB 1.204 20.299 19.000 0.158 0.000 1.278 33 A HN 0.531 nan 8.150 nan 0.000 0.414 34 D N 0.172 120.604 120.400 0.054 0.000 2.312 34 D HA 0.628 5.267 4.640 -0.002 0.000 0.248 34 D C -0.424 175.910 176.300 0.056 0.000 1.086 34 D CA 0.331 54.356 54.000 0.043 0.000 0.948 34 D CB 1.092 41.921 40.800 0.049 0.000 1.162 34 D HN 0.427 nan 8.370 nan 0.000 0.446 35 I N 1.315 121.920 120.570 0.059 0.000 2.497 35 I HA 0.165 4.333 4.170 -0.002 0.000 0.284 35 I C -1.313 174.873 176.117 0.115 0.000 1.060 35 I CA -1.016 60.324 61.300 0.068 0.000 1.071 35 I CB 1.383 39.392 38.000 0.015 0.000 1.216 35 I HN 0.192 nan 8.210 nan 0.000 0.442 36 Y N 7.696 128.000 120.300 0.006 0.000 2.331 36 Y HA 0.726 5.275 4.550 -0.002 0.000 0.338 36 Y C -0.805 175.097 175.900 0.004 0.000 0.976 36 Y CA -0.796 57.307 58.100 0.004 0.000 1.137 36 Y CB 1.348 39.812 38.460 0.006 0.000 1.172 36 Y HN 0.512 nan 8.280 nan 0.000 0.478 37 M N 4.531 123.711 119.600 -0.701 0.000 2.724 37 M HA 0.514 4.992 4.480 -0.002 0.000 0.310 37 M C -1.325 174.506 176.300 -0.781 0.000 1.217 37 M CA -0.772 54.197 55.300 -0.551 0.000 0.894 37 M CB 2.504 34.947 32.600 -0.262 0.000 1.719 37 M HN 0.667 nan 8.290 nan 0.000 0.479 38 E N 0.823 120.770 120.200 -0.421 0.000 2.522 38 E HA 0.175 4.524 4.350 -0.002 0.000 0.315 38 E C -1.700 174.824 176.600 -0.127 0.000 0.917 38 E CA -0.398 55.837 56.400 -0.274 0.000 0.796 38 E CB 0.840 30.403 29.700 -0.229 0.000 1.323 38 E HN 0.727 nan 8.360 nan 0.000 0.397 39 D N 3.767 124.115 120.400 -0.086 0.000 2.746 39 D HA -0.182 4.457 4.640 -0.002 0.000 0.241 39 D C 0.781 177.051 176.300 -0.050 0.000 1.140 39 D CA 2.218 56.188 54.000 -0.049 0.000 0.707 39 D CB -1.356 39.427 40.800 -0.028 0.000 1.034 39 D HN 1.096 nan 8.370 nan 0.000 0.423 40 G N -1.726 107.039 108.800 -0.059 0.000 2.241 40 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 40 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 40 G C 0.259 175.124 174.900 -0.058 0.000 0.998 40 G CA 0.384 45.455 45.100 -0.049 0.000 0.621 40 G HN 0.545 nan 8.290 nan 0.000 0.519 41 L N 0.310 121.488 121.223 -0.075 0.000 2.333 41 L HA 0.682 5.021 4.340 -0.002 0.000 0.263 41 L C 0.281 177.094 176.870 -0.096 0.000 1.014 41 L CA -1.417 53.381 54.840 -0.071 0.000 0.820 41 L CB 1.975 44.002 42.059 -0.053 0.000 1.352 41 L HN -0.009 nan 8.230 nan 0.000 0.421 42 I N 2.099 122.626 120.570 -0.071 0.000 2.396 42 I HA 0.126 4.294 4.170 -0.002 0.000 0.289 42 I C 0.802 176.900 176.117 -0.031 0.000 1.056 42 I CA -0.166 61.096 61.300 -0.063 0.000 1.365 42 I CB 0.780 38.764 38.000 -0.027 0.000 1.407 42 I HN 0.595 nan 8.210 nan 0.000 0.509 43 K N 4.222 124.612 120.400 -0.017 0.000 2.214 43 K HA 0.162 4.481 4.320 -0.002 0.000 0.201 43 K C 0.401 177.068 176.600 0.112 0.000 1.049 43 K CA 0.659 56.983 56.287 0.062 0.000 0.978 43 K CB 0.177 32.760 32.500 0.137 0.000 0.842 43 K HN 0.568 nan 8.250 nan 0.000 0.474 44 Q N 0.029 119.927 119.800 0.164 0.000 2.372 44 Q HA 0.562 4.900 4.340 -0.002 0.000 0.273 44 Q C -1.557 174.522 176.000 0.132 0.000 1.078 44 Q CA -0.398 55.494 55.803 0.149 0.000 0.806 44 Q CB 1.968 30.809 28.738 0.171 0.000 1.332 44 Q HN 0.008 nan 8.270 nan 0.000 0.435 45 I N 2.149 122.788 120.570 0.115 0.000 2.686 45 I HA 0.897 5.066 4.170 -0.002 0.000 0.295 45 I C -0.022 176.175 176.117 0.133 0.000 1.114 45 I CA -0.627 60.753 61.300 0.132 0.000 1.038 45 I CB 2.485 40.588 38.000 0.172 0.000 1.238 45 I HN 0.824 nan 8.210 nan 0.000 0.420 46 G N 4.036 112.920 108.800 0.140 0.000 2.368 46 G HA2 0.142 4.100 3.960 -0.002 0.000 0.302 46 G HA3 0.142 4.100 3.960 -0.002 0.000 0.302 46 G C -1.901 173.058 174.900 0.099 0.000 1.329 46 G CA -0.895 44.280 45.100 0.125 0.000 0.935 46 G HN 0.695 nan 8.290 nan 0.000 0.590 47 E N -0.342 119.909 120.200 0.084 0.000 2.214 47 E HA 0.553 4.902 4.350 -0.002 0.000 0.274 47 E C -0.319 176.303 176.600 0.037 0.000 0.977 47 E CA -0.709 55.729 56.400 0.063 0.000 0.827 47 E CB 1.143 30.883 29.700 0.066 0.000 1.130 47 E HN 0.534 nan 8.360 nan 0.000 0.394 48 N N 0.801 119.515 118.700 0.023 0.000 2.614 48 N HA -0.184 4.555 4.740 -0.002 0.000 0.276 48 N C -1.050 174.458 175.510 -0.002 0.000 1.119 48 N CA 0.564 53.617 53.050 0.006 0.000 0.742 48 N CB -1.174 37.316 38.487 0.004 0.000 0.900 48 N HN 0.481 nan 8.380 nan 0.000 0.549 49 L N 0.774 121.991 121.223 -0.010 0.000 2.395 49 L HA 0.398 4.737 4.340 -0.002 0.000 0.269 49 L C 0.910 177.736 176.870 -0.073 0.000 1.133 49 L CA -0.903 53.920 54.840 -0.029 0.000 0.812 49 L CB 0.497 42.543 42.059 -0.022 0.000 1.125 49 L HN 0.174 nan 8.230 nan 0.000 0.452 50 I N 2.894 123.414 120.570 -0.083 0.000 2.471 50 I HA 0.274 4.443 4.170 -0.002 0.000 0.286 50 I C 0.213 176.196 176.117 -0.222 0.000 1.079 50 I CA 0.162 61.394 61.300 -0.113 0.000 1.398 50 I CB 1.040 38.993 38.000 -0.077 0.000 1.403 50 I HN 0.234 nan 8.210 nan 0.000 0.530 51 V N 7.692 127.454 119.914 -0.253 0.000 3.012 51 V HA 0.404 4.523 4.120 -0.002 0.000 0.307 51 V C -1.910 174.041 176.094 -0.237 0.000 1.166 51 V CA -1.189 60.854 62.300 -0.428 0.000 0.974 51 V CB 2.372 33.895 31.823 -0.499 0.000 1.040 51 V HN 0.645 nan 8.190 nan 0.000 0.428 52 P HA 0.179 nan 4.420 nan 0.000 0.282 52 P C 0.870 178.138 177.300 -0.053 0.000 1.273 52 P CA 0.534 63.586 63.100 -0.081 0.000 0.809 52 P CB 0.355 32.041 31.700 -0.023 0.000 1.246 53 G N -1.583 107.203 108.800 -0.022 0.000 2.576 53 G HA2 0.153 4.111 3.960 -0.002 0.000 0.210 53 G HA3 0.153 4.111 3.960 -0.002 0.000 0.210 53 G C 0.840 175.741 174.900 0.000 0.000 1.143 53 G CA 0.420 45.512 45.100 -0.013 0.000 0.819 53 G HN 0.669 nan 8.290 nan 0.000 0.534 54 G N 0.694 109.501 108.800 0.012 0.000 3.860 54 G HA2 0.449 4.408 3.960 -0.002 0.000 0.269 54 G HA3 0.449 4.408 3.960 -0.002 0.000 0.269 54 G C -0.938 173.987 174.900 0.042 0.000 1.112 54 G CA -0.158 44.955 45.100 0.021 0.000 1.674 54 G HN 0.161 nan 8.290 nan 0.000 0.628 55 V N 1.270 121.212 119.914 0.047 0.000 2.384 55 V HA 0.272 4.391 4.120 -0.002 0.000 0.287 55 V C 0.302 176.434 176.094 0.064 0.000 1.020 55 V CA -1.306 61.048 62.300 0.090 0.000 0.850 55 V CB 1.540 33.438 31.823 0.126 0.000 0.987 55 V HN 0.498 nan 8.190 nan 0.000 0.436 56 K N 3.425 123.860 120.400 0.057 0.000 2.484 56 K HA 0.137 4.455 4.320 -0.002 0.000 0.280 56 K C -0.115 176.513 176.600 0.047 0.000 1.013 56 K CA 0.825 57.134 56.287 0.036 0.000 1.029 56 K CB 0.328 32.841 32.500 0.021 0.000 0.902 56 K HN 0.743 nan 8.250 nan 0.000 0.481 57 T N 5.873 120.445 114.554 0.030 0.000 2.847 57 T HA 0.438 4.787 4.350 -0.002 0.000 0.291 57 T C -0.387 174.320 174.700 0.011 0.000 0.998 57 T CA -0.591 61.525 62.100 0.026 0.000 0.967 57 T CB 0.261 69.139 68.868 0.016 0.000 0.954 57 T HN 0.461 nan 8.240 nan 0.000 0.441 58 I N 2.871 123.446 120.570 0.008 0.000 2.392 58 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 58 I C 0.333 176.426 176.117 -0.040 0.000 0.985 58 I CA -0.813 60.485 61.300 -0.003 0.000 1.221 58 I CB 1.369 39.374 38.000 0.008 0.000 1.366 58 I HN 0.365 nan 8.210 nan 0.000 0.467 59 E N 4.784 124.936 120.200 -0.081 0.000 2.081 59 E HA 0.279 4.628 4.350 -0.002 0.000 0.281 59 E C 0.346 176.794 176.600 -0.252 0.000 0.986 59 E CA -0.221 56.029 56.400 -0.250 0.000 0.796 59 E CB 1.949 31.387 29.700 -0.436 0.000 1.085 59 E HN 0.745 nan 8.360 nan 0.000 0.398 60 A N 2.982 125.700 122.820 -0.169 0.000 2.016 60 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 60 A C 0.218 177.836 177.584 0.057 0.000 1.162 60 A CA 0.610 52.631 52.037 -0.027 0.000 0.662 60 A CB -0.508 18.491 19.000 -0.001 0.000 0.812 60 A HN 0.912 nan 8.150 nan 0.000 0.450 61 H N -0.953 118.140 119.070 0.037 0.000 2.750 61 H HA -0.128 4.427 4.556 -0.002 0.000 0.327 61 H C 0.751 176.117 175.328 0.064 0.000 1.199 61 H CA 0.380 56.451 56.048 0.037 0.000 1.149 61 H CB -2.276 27.499 29.762 0.021 0.000 1.543 61 H HN 0.443 nan 8.280 nan 0.000 0.427 62 S N -1.789 114.014 115.700 0.171 0.000 3.473 62 S HA -0.288 4.180 4.470 -0.002 0.000 0.339 62 S C 1.054 175.797 174.600 0.239 0.000 1.148 62 S CA 1.363 59.730 58.200 0.279 0.000 0.969 62 S CB -0.498 62.841 63.200 0.231 0.000 0.936 62 S HN 0.611 nan 8.310 nan 0.000 0.530 63 R N 0.034 120.617 120.500 0.138 0.000 2.546 63 R HA 0.518 4.857 4.340 -0.002 0.000 0.266 63 R C 0.825 177.139 176.300 0.023 0.000 1.086 63 R CA -0.346 55.802 56.100 0.080 0.000 1.160 63 R CB 0.280 30.620 30.300 0.066 0.000 1.138 63 R HN 0.338 nan 8.270 nan 0.000 0.567 64 M N 1.711 121.321 119.600 0.017 0.000 2.303 64 M HA 0.079 4.558 4.480 -0.002 0.000 0.350 64 M C -0.864 175.440 176.300 0.005 0.000 1.518 64 M CA 0.349 55.647 55.300 -0.004 0.000 1.070 64 M CB 0.508 33.130 32.600 0.037 0.000 1.910 64 M HN 0.148 nan 8.290 nan 0.000 0.458 65 V N 6.423 126.310 119.914 -0.045 0.000 2.409 65 V HA 0.558 4.676 4.120 -0.002 0.000 0.291 65 V C -0.094 175.976 176.094 -0.040 0.000 1.020 65 V CA -0.702 61.579 62.300 -0.030 0.000 0.848 65 V CB 1.321 33.109 31.823 -0.058 0.000 0.990 65 V HN 0.784 nan 8.190 nan 0.000 0.430 66 I N 2.789 123.353 120.570 -0.010 0.000 2.846 66 I HA 0.759 4.927 4.170 -0.002 0.000 0.307 66 I C -2.782 173.322 176.117 -0.021 0.000 1.053 66 I CA -3.048 58.238 61.300 -0.023 0.000 1.050 66 I CB 2.320 40.293 38.000 -0.044 0.000 1.239 66 I HN 0.315 nan 8.210 nan 0.000 0.439 67 P HA 0.105 nan 4.420 nan 0.000 0.265 67 P C 0.184 177.463 177.300 -0.035 0.000 1.193 67 P CA 0.171 63.258 63.100 -0.021 0.000 0.765 67 P CB 0.361 32.053 31.700 -0.014 0.000 0.823 68 G N 2.859 111.649 108.800 -0.016 0.000 2.484 68 G HA2 0.332 4.291 3.960 -0.002 0.000 0.235 68 G HA3 0.332 4.291 3.960 -0.002 0.000 0.235 68 G C 0.522 175.404 174.900 -0.030 0.000 1.282 68 G CA -0.114 44.980 45.100 -0.009 0.000 0.857 68 G HN 0.613 nan 8.290 nan 0.000 0.571 69 G N -0.251 108.528 108.800 -0.034 0.000 2.442 69 G HA2 0.417 4.375 3.960 -0.002 0.000 0.249 69 G HA3 0.417 4.375 3.960 -0.002 0.000 0.249 69 G C -0.044 174.858 174.900 0.003 0.000 1.263 69 G CA -0.629 44.443 45.100 -0.046 0.000 0.846 69 G HN 0.638 nan 8.290 nan 0.000 0.555 70 I N 1.955 122.530 120.570 0.008 0.000 2.307 70 I HA 0.079 4.247 4.170 -0.002 0.000 0.287 70 I C -0.300 175.866 176.117 0.081 0.000 1.054 70 I CA -0.594 60.735 61.300 0.048 0.000 1.218 70 I CB 1.385 39.419 38.000 0.057 0.000 1.398 70 I HN 0.311 nan 8.210 nan 0.000 0.475 71 D N 6.447 126.906 120.400 0.099 0.000 2.416 71 D HA 0.022 4.661 4.640 -0.002 0.000 0.240 71 D C 1.331 177.732 176.300 0.168 0.000 1.250 71 D CA -0.143 53.938 54.000 0.136 0.000 0.967 71 D CB 1.123 42.008 40.800 0.140 0.000 1.059 71 D HN 0.419 nan 8.370 nan 0.000 0.512 72 V N 1.854 121.904 119.914 0.227 0.000 3.186 72 V HA -0.046 4.073 4.120 -0.002 0.000 0.270 72 V C 0.627 176.947 176.094 0.376 0.000 1.149 72 V CA 0.909 63.385 62.300 0.294 0.000 1.160 72 V CB -1.198 30.907 31.823 0.470 0.000 0.758 72 V HN 0.613 nan 8.190 nan 0.000 0.516 73 H N 0.339 119.548 119.070 0.231 0.000 3.239 73 H HA 0.566 5.121 4.556 -0.002 0.000 0.320 73 H C -0.586 174.811 175.328 0.115 0.000 1.074 73 H CA 0.201 56.403 56.048 0.256 0.000 1.553 73 H CB 1.065 30.966 29.762 0.233 0.000 1.752 73 H HN 0.474 nan 8.280 nan 0.000 0.513 74 T N 2.028 116.740 114.554 0.262 0.000 2.900 74 T HA 0.510 4.859 4.350 -0.002 0.000 0.295 74 T C -0.049 174.582 174.700 -0.115 0.000 1.044 74 T CA -1.206 60.796 62.100 -0.163 0.000 0.995 74 T CB 2.201 70.652 68.868 -0.694 0.000 1.072 74 T HN 0.636 nan 8.240 nan 0.000 0.473 75 R N 1.421 121.754 120.500 -0.278 0.000 2.681 75 R HA 0.342 4.681 4.340 -0.002 0.000 0.277 75 R C -1.032 175.147 176.300 -0.202 0.000 1.563 75 R CA -0.520 55.540 56.100 -0.066 0.000 1.673 75 R CB 0.172 30.555 30.300 0.139 0.000 1.258 75 R HN 0.454 nan 8.270 nan 0.000 0.650 76 F N 1.135 120.904 119.950 -0.300 0.000 2.406 76 F HA 0.085 4.610 4.527 -0.002 0.000 0.327 76 F C 1.505 176.910 175.800 -0.658 0.000 1.153 76 F CA -0.587 57.047 58.000 -0.610 0.000 1.218 76 F CB 0.498 38.854 39.000 -1.073 0.000 1.215 76 F HN 0.287 nan 8.300 nan 0.000 0.570 77 Q N -0.434 119.153 119.800 -0.356 0.000 2.407 77 Q HA -0.302 4.037 4.340 -0.002 0.000 0.277 77 Q C -0.083 175.693 176.000 -0.374 0.000 1.161 77 Q CA 0.579 56.119 55.803 -0.438 0.000 0.924 77 Q CB -1.743 26.585 28.738 -0.683 0.000 1.318 77 Q HN 0.735 nan 8.270 nan 0.000 0.513 78 M N 1.312 120.827 119.600 -0.142 0.000 2.217 78 M HA 0.252 4.731 4.480 -0.002 0.000 0.352 78 M C -2.307 174.074 176.300 0.135 0.000 1.376 78 M CA -1.450 53.905 55.300 0.091 0.000 1.107 78 M CB 0.776 33.504 32.600 0.213 0.000 1.723 78 M HN -0.239 nan 8.290 nan 0.000 0.461 79 P HA 0.266 nan 4.420 nan 0.000 0.276 79 P C -1.792 175.648 177.300 0.234 0.000 1.235 79 P CA 0.083 63.294 63.100 0.184 0.000 0.772 79 P CB 0.728 32.555 31.700 0.211 0.000 0.871 80 D N 1.372 121.885 120.400 0.188 0.000 2.977 80 D HA 0.126 4.765 4.640 -0.002 0.000 0.220 80 D C -0.661 175.647 176.300 0.013 0.000 1.267 80 D CA -0.338 53.719 54.000 0.095 0.000 0.884 80 D CB 0.930 41.766 40.800 0.061 0.000 1.667 80 D HN 0.318 nan 8.370 nan 0.000 0.536 81 Q N 2.372 122.166 119.800 -0.010 0.000 2.453 81 Q HA -0.217 4.122 4.340 -0.002 0.000 0.294 81 Q C 0.947 176.943 176.000 -0.007 0.000 1.295 81 Q CA 0.948 56.732 55.803 -0.030 0.000 0.853 81 Q CB -1.684 27.007 28.738 -0.078 0.000 1.193 81 Q HN 1.122 nan 8.270 nan 0.000 0.461 82 G N -1.255 107.559 108.800 0.023 0.000 2.168 82 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.263 82 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.263 82 G C 0.170 175.094 174.900 0.040 0.000 0.977 82 G CA 0.972 46.091 45.100 0.033 0.000 0.659 82 G HN 0.381 nan 8.290 nan 0.000 0.533 83 M N -0.679 118.953 119.600 0.053 0.000 2.811 83 M HA 0.677 5.156 4.480 -0.002 0.000 0.303 83 M C -0.091 176.297 176.300 0.146 0.000 1.227 83 M CA -0.579 54.777 55.300 0.093 0.000 0.874 83 M CB 2.274 34.935 32.600 0.101 0.000 1.681 83 M HN 0.010 nan 8.290 nan 0.000 0.500 84 T N 0.367 115.019 114.554 0.162 0.000 2.881 84 T HA 0.252 4.601 4.350 -0.002 0.000 0.290 84 T C -0.703 174.046 174.700 0.083 0.000 1.000 84 T CA -0.466 61.692 62.100 0.097 0.000 0.978 84 T CB 1.673 70.499 68.868 -0.070 0.000 0.997 84 T HN 0.719 nan 8.240 nan 0.000 0.443 85 S N 2.717 118.360 115.700 -0.096 0.000 2.626 85 S HA 0.138 4.607 4.470 -0.002 0.000 0.303 85 S C 1.791 176.199 174.600 -0.318 0.000 1.256 85 S CA 0.196 58.037 58.200 -0.600 0.000 1.069 85 S CB -0.003 62.840 63.200 -0.595 0.000 0.807 85 S HN 0.862 nan 8.310 nan 0.000 0.500 86 A N 4.986 127.637 122.820 -0.281 0.000 1.896 86 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 86 A C 0.877 178.379 177.584 -0.136 0.000 1.206 86 A CA 1.776 53.731 52.037 -0.135 0.000 0.647 86 A CB -0.654 18.291 19.000 -0.092 0.000 0.828 86 A HN 0.877 nan 8.150 nan 0.000 0.455 87 D N 0.968 121.282 120.400 -0.143 0.000 2.339 87 D HA 0.316 4.955 4.640 -0.002 0.000 0.241 87 D C -0.289 175.872 176.300 -0.231 0.000 1.183 87 D CA -0.120 53.782 54.000 -0.164 0.000 0.859 87 D CB 0.889 41.619 40.800 -0.117 0.000 1.067 87 D HN 0.559 nan 8.370 nan 0.000 0.484 88 D N 0.477 120.725 120.400 -0.253 0.000 2.478 88 D HA 0.040 4.678 4.640 -0.002 0.000 0.274 88 D C 0.983 177.050 176.300 -0.388 0.000 1.234 88 D CA -0.588 53.246 54.000 -0.276 0.000 1.069 88 D CB 0.163 40.861 40.800 -0.170 0.000 1.113 88 D HN 0.097 nan 8.370 nan 0.000 0.571 89 F N -1.275 118.542 119.950 -0.222 0.000 2.365 89 F HA 0.008 4.534 4.527 -0.002 0.000 0.300 89 F C 1.948 177.568 175.800 -0.300 0.000 1.090 89 F CA 0.614 58.462 58.000 -0.254 0.000 1.408 89 F CB -0.361 38.559 39.000 -0.133 0.000 1.060 89 F HN 0.324 nan 8.300 nan 0.000 0.534 90 F N 0.561 120.415 119.950 -0.159 0.000 2.179 90 F HA -0.079 4.447 4.527 -0.002 0.000 0.292 90 F C 2.429 178.080 175.800 -0.248 0.000 1.089 90 F CA 1.222 59.127 58.000 -0.159 0.000 1.295 90 F CB -0.624 38.312 39.000 -0.107 0.000 1.041 90 F HN -0.146 nan 8.300 nan 0.000 0.487 91 Q N 0.695 120.245 119.800 -0.416 0.000 2.172 91 Q HA 0.082 4.421 4.340 -0.002 0.000 0.200 91 Q C 2.315 177.924 176.000 -0.652 0.000 0.964 91 Q CA 1.734 57.224 55.803 -0.523 0.000 0.855 91 Q CB -0.920 27.694 28.738 -0.207 0.000 0.918 91 Q HN 0.491 nan 8.270 nan 0.000 0.444 92 G N -0.683 107.550 108.800 -0.945 0.000 2.421 92 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.216 92 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.216 92 G C 1.453 175.684 174.900 -1.116 0.000 1.171 92 G CA 1.538 45.654 45.100 -1.640 0.000 0.775 92 G HN 0.552 nan 8.290 nan 0.000 0.543 93 T N -1.659 112.398 114.554 -0.828 0.000 3.067 93 T HA 0.162 4.511 4.350 -0.002 0.000 0.261 93 T C 2.008 176.528 174.700 -0.299 0.000 1.110 93 T CA 1.305 63.196 62.100 -0.349 0.000 1.113 93 T CB 0.146 68.921 68.868 -0.156 0.000 0.917 93 T HN 0.351 nan 8.240 nan 0.000 0.499 94 K N 1.349 121.473 120.400 -0.460 0.000 2.031 94 K HA 0.167 4.486 4.320 -0.002 0.000 0.205 94 K C 2.638 179.076 176.600 -0.269 0.000 1.049 94 K CA 0.954 56.998 56.287 -0.404 0.000 0.939 94 K CB -0.543 31.570 32.500 -0.644 0.000 0.717 94 K HN 0.342 nan 8.250 nan 0.000 0.438 95 A N 1.312 123.957 122.820 -0.293 0.000 1.940 95 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 95 A C 2.301 179.832 177.584 -0.087 0.000 1.176 95 A CA 1.956 53.887 52.037 -0.176 0.000 0.631 95 A CB -0.784 18.093 19.000 -0.206 0.000 0.814 95 A HN 0.493 nan 8.150 nan 0.000 0.446 96 A N -0.045 122.719 122.820 -0.094 0.000 1.841 96 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 96 A C 2.160 179.753 177.584 0.016 0.000 1.199 96 A CA 1.614 53.656 52.037 0.007 0.000 0.621 96 A CB -0.852 18.175 19.000 0.044 0.000 0.835 96 A HN 0.479 nan 8.150 nan 0.000 0.445 97 L N -0.660 120.551 121.223 -0.020 0.000 2.081 97 L HA -0.271 4.067 4.340 -0.002 0.000 0.212 97 L C 3.013 179.890 176.870 0.012 0.000 1.080 97 L CA 1.238 56.078 54.840 -0.000 0.000 0.754 97 L CB -0.531 41.512 42.059 -0.027 0.000 0.893 97 L HN 0.470 nan 8.230 nan 0.000 0.433 98 A N -0.041 122.770 122.820 -0.015 0.000 2.015 98 A HA -0.070 4.248 4.320 -0.002 0.000 0.219 98 A C 2.231 179.840 177.584 0.042 0.000 1.163 98 A CA 1.458 53.492 52.037 -0.004 0.000 0.646 98 A CB -0.898 18.083 19.000 -0.031 0.000 0.806 98 A HN 0.459 nan 8.150 nan 0.000 0.448 99 G N -1.912 106.934 108.800 0.076 0.000 2.920 99 G HA2 0.359 4.318 3.960 -0.002 0.000 0.208 99 G HA3 0.359 4.318 3.960 -0.002 0.000 0.208 99 G C 1.097 176.137 174.900 0.234 0.000 1.159 99 G CA 0.480 45.668 45.100 0.147 0.000 0.784 99 G HN 1.601 nan 8.290 nan 0.000 0.535 100 G N -1.006 107.908 108.800 0.191 0.000 2.132 100 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.234 100 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.234 100 G C 0.223 175.195 174.900 0.120 0.000 0.989 100 G CA 0.304 45.536 45.100 0.221 0.000 0.676 100 G HN 0.552 nan 8.290 nan 0.000 0.522 101 T N 1.209 115.820 114.554 0.094 0.000 2.770 101 T HA 0.521 4.870 4.350 -0.002 0.000 0.297 101 T C 1.339 176.074 174.700 0.060 0.000 0.997 101 T CA 0.437 62.578 62.100 0.068 0.000 0.949 101 T CB 1.234 70.153 68.868 0.084 0.000 0.941 101 T HN 0.608 nan 8.240 nan 0.000 0.457 102 T N 0.831 115.414 114.554 0.048 0.000 3.069 102 T HA 0.446 4.795 4.350 -0.002 0.000 0.252 102 T C 0.322 175.056 174.700 0.056 0.000 1.053 102 T CA -0.294 61.833 62.100 0.045 0.000 0.964 102 T CB 0.121 69.008 68.868 0.032 0.000 1.005 102 T HN 0.495 nan 8.240 nan 0.000 0.532 103 M N 1.493 121.133 119.600 0.067 0.000 2.470 103 M HA 0.622 5.100 4.480 -0.002 0.000 0.285 103 M C -2.230 174.133 176.300 0.105 0.000 1.213 103 M CA -1.353 53.994 55.300 0.078 0.000 0.901 103 M CB 2.446 35.067 32.600 0.035 0.000 1.718 103 M HN 0.277 nan 8.290 nan 0.000 0.469 104 I N 1.509 122.166 120.570 0.145 0.000 2.828 104 I HA 0.708 4.876 4.170 -0.002 0.000 0.302 104 I C -1.686 174.492 176.117 0.102 0.000 1.101 104 I CA -0.613 60.784 61.300 0.162 0.000 1.031 104 I CB 2.227 40.397 38.000 0.282 0.000 1.231 104 I HN 0.626 nan 8.210 nan 0.000 0.427 105 I N 3.552 124.129 120.570 0.011 0.000 2.439 105 I HA 0.433 4.602 4.170 -0.002 0.000 0.285 105 I C -0.664 175.373 176.117 -0.133 0.000 1.021 105 I CA -0.413 60.771 61.300 -0.194 0.000 1.091 105 I CB 1.435 39.104 38.000 -0.551 0.000 1.242 105 I HN 0.698 nan 8.210 nan 0.000 0.439 106 D N 3.954 124.332 120.400 -0.037 0.000 2.564 106 D HA 0.394 5.032 4.640 -0.002 0.000 0.273 106 D C -0.851 175.381 176.300 -0.115 0.000 1.192 106 D CA -0.347 53.713 54.000 0.100 0.000 1.080 106 D CB 1.482 42.547 40.800 0.442 0.000 1.160 106 D HN 0.464 nan 8.370 nan 0.000 0.607 107 H N 0.104 119.220 119.070 0.078 0.000 2.823 107 H HA 0.282 4.836 4.556 -0.002 0.000 0.332 107 H C -0.846 174.211 175.328 -0.452 0.000 0.980 107 H CA -0.493 55.497 56.048 -0.097 0.000 1.286 107 H CB 1.653 31.382 29.762 -0.054 0.000 1.541 107 H HN 0.010 nan 8.280 nan 0.000 0.521 108 V N 4.960 124.513 119.914 -0.603 0.000 2.455 108 V HA 0.070 4.189 4.120 -0.002 0.000 0.273 108 V C 0.341 176.021 176.094 -0.690 0.000 1.045 108 V CA -0.429 61.162 62.300 -1.183 0.000 0.976 108 V CB 1.116 32.551 31.823 -0.647 0.000 0.993 108 V HN 0.431 nan 8.190 nan 0.000 0.475 109 V N 7.766 127.182 119.914 -0.830 0.000 2.266 109 V HA 0.311 4.430 4.120 -0.002 0.000 0.271 109 V C -2.306 173.782 176.094 -0.009 0.000 1.032 109 V CA -1.818 60.358 62.300 -0.207 0.000 0.806 109 V CB 1.099 32.955 31.823 0.054 0.000 1.052 109 V HN 0.739 nan 8.190 nan 0.000 0.449 110 P HA 0.225 nan 4.420 nan 0.000 0.271 110 P C -0.086 177.317 177.300 0.172 0.000 1.220 110 P CA -0.146 63.026 63.100 0.119 0.000 0.768 110 P CB 0.737 32.492 31.700 0.091 0.000 0.848 111 E N 5.287 125.612 120.200 0.209 0.000 2.413 111 E HA 0.109 4.458 4.350 -0.002 0.000 0.263 111 E C -2.157 174.547 176.600 0.173 0.000 1.015 111 E CA -1.888 54.633 56.400 0.202 0.000 0.916 111 E CB -0.605 29.197 29.700 0.170 0.000 0.947 111 E HN 0.304 nan 8.360 nan 0.000 0.440 112 P HA 0.061 nan 4.420 nan 0.000 0.262 112 P C 0.367 177.736 177.300 0.116 0.000 1.182 112 P CA 1.329 64.520 63.100 0.153 0.000 0.761 112 P CB 0.639 32.419 31.700 0.134 0.000 0.795 113 G N 1.513 110.383 108.800 0.116 0.000 2.284 113 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 113 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 113 G C 0.374 175.325 174.900 0.086 0.000 1.009 113 G CA 0.245 45.397 45.100 0.086 0.000 0.625 113 G HN 0.806 nan 8.290 nan 0.000 0.501 114 T N -0.297 114.317 114.554 0.101 0.000 2.881 114 T HA 0.685 5.033 4.350 -0.002 0.000 0.278 114 T C 0.582 175.341 174.700 0.097 0.000 0.982 114 T CA 0.687 62.843 62.100 0.093 0.000 0.989 114 T CB 1.761 70.692 68.868 0.106 0.000 1.058 114 T HN 1.589 nan 8.240 nan 0.000 0.529 115 S N 0.783 116.532 115.700 0.082 0.000 2.617 115 S HA 0.372 4.841 4.470 -0.002 0.000 0.283 115 S C 1.332 175.979 174.600 0.078 0.000 1.189 115 S CA -1.063 57.182 58.200 0.076 0.000 1.036 115 S CB 0.464 63.697 63.200 0.055 0.000 1.014 115 S HN 0.686 nan 8.310 nan 0.000 0.522 116 L N 1.295 122.563 121.223 0.075 0.000 2.079 116 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 116 L C 2.120 179.037 176.870 0.078 0.000 1.081 116 L CA 1.030 55.922 54.840 0.086 0.000 0.752 116 L CB -0.728 41.391 42.059 0.100 0.000 0.896 116 L HN 0.617 nan 8.230 nan 0.000 0.433 117 L N -0.310 120.929 121.223 0.027 0.000 2.109 117 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 117 L C 2.755 179.639 176.870 0.023 0.000 1.086 117 L CA 1.662 56.480 54.840 -0.037 0.000 0.760 117 L CB -0.875 41.136 42.059 -0.080 0.000 0.910 117 L HN 0.147 nan 8.230 nan 0.000 0.437 118 A N -0.335 122.506 122.820 0.035 0.000 1.835 118 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 118 A C 2.515 180.130 177.584 0.053 0.000 1.199 118 A CA 1.979 54.034 52.037 0.031 0.000 0.615 118 A CB -1.207 17.815 19.000 0.036 0.000 0.838 118 A HN 0.366 nan 8.150 nan 0.000 0.444 119 A N -1.072 121.810 122.820 0.103 0.000 1.884 119 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 119 A C 2.115 179.817 177.584 0.198 0.000 1.197 119 A CA 1.986 54.131 52.037 0.180 0.000 0.637 119 A CB -1.024 18.070 19.000 0.157 0.000 0.827 119 A HN 0.830 nan 8.150 nan 0.000 0.450 120 F N 1.037 120.981 119.950 -0.009 0.000 2.115 120 F HA -0.272 4.254 4.527 -0.002 0.000 0.300 120 F C 1.700 177.466 175.800 -0.057 0.000 1.092 120 F CA 2.387 60.356 58.000 -0.052 0.000 1.245 120 F CB -0.254 38.656 39.000 -0.149 0.000 0.995 120 F HN 0.273 nan 8.300 nan 0.000 0.481 121 D N -0.470 119.963 120.400 0.055 0.000 2.219 121 D HA -0.157 4.482 4.640 -0.002 0.000 0.205 121 D C 2.081 178.249 176.300 -0.220 0.000 0.970 121 D CA 0.897 54.856 54.000 -0.068 0.000 0.851 121 D CB -0.217 40.563 40.800 -0.032 0.000 0.943 121 D HN 0.337 nan 8.370 nan 0.000 0.488 122 Q N -0.716 118.940 119.800 -0.241 0.000 2.033 122 Q HA -0.060 4.279 4.340 -0.002 0.000 0.196 122 Q C 1.994 177.521 176.000 -0.787 0.000 0.970 122 Q CA 1.195 56.644 55.803 -0.590 0.000 0.828 122 Q CB -0.470 27.886 28.738 -0.636 0.000 0.895 122 Q HN 0.378 nan 8.270 nan 0.000 0.440 123 W N 0.936 121.920 121.300 -0.526 0.000 2.317 123 W HA -0.245 4.414 4.660 -0.002 0.000 0.318 123 W C 2.021 178.321 176.519 -0.364 0.000 1.227 123 W CA 1.559 58.793 57.345 -0.185 0.000 1.269 123 W CB -0.225 29.180 29.460 -0.093 0.000 1.155 123 W HN 0.233 nan 8.180 nan 0.000 0.484 124 R N 0.285 120.592 120.500 -0.321 0.000 2.112 124 R HA -0.221 4.118 4.340 -0.002 0.000 0.242 124 R C 1.864 178.013 176.300 -0.251 0.000 1.137 124 R CA 1.950 57.843 56.100 -0.344 0.000 0.944 124 R CB -1.195 28.830 30.300 -0.458 0.000 0.857 124 R HN 0.318 nan 8.270 nan 0.000 0.435 125 E N -0.566 119.454 120.200 -0.300 0.000 2.085 125 E HA -0.192 4.156 4.350 -0.002 0.000 0.194 125 E C 1.863 178.350 176.600 -0.187 0.000 0.994 125 E CA 1.270 57.514 56.400 -0.260 0.000 0.801 125 E CB -0.079 29.412 29.700 -0.349 0.000 0.743 125 E HN 0.310 nan 8.360 nan 0.000 0.453 126 W N -0.001 121.128 121.300 -0.285 0.000 2.379 126 W HA 0.002 4.660 4.660 -0.002 0.000 0.307 126 W C 2.364 178.567 176.519 -0.527 0.000 1.200 126 W CA 1.153 58.304 57.345 -0.324 0.000 1.297 126 W CB -1.099 28.174 29.460 -0.312 0.000 1.140 126 W HN 0.225 nan 8.180 nan 0.000 0.507 127 A N -0.059 122.335 122.820 -0.710 0.000 1.970 127 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 127 A C 1.691 178.902 177.584 -0.620 0.000 1.170 127 A CA 1.636 52.938 52.037 -1.225 0.000 0.645 127 A CB -0.662 17.140 19.000 -1.996 0.000 0.816 127 A HN 0.044 nan 8.150 nan 0.000 0.447 128 D N 0.160 120.394 120.400 -0.277 0.000 2.219 128 D HA -0.098 4.541 4.640 -0.002 0.000 0.205 128 D C 2.262 178.539 176.300 -0.037 0.000 0.970 128 D CA 1.629 55.608 54.000 -0.036 0.000 0.851 128 D CB -0.077 40.733 40.800 0.017 0.000 0.943 128 D HN 0.591 nan 8.370 nan 0.000 0.488 129 S N -0.992 114.671 115.700 -0.062 0.000 2.486 129 S HA 0.122 4.591 4.470 -0.002 0.000 0.220 129 S C 1.630 176.227 174.600 -0.004 0.000 1.011 129 S CA 0.163 58.351 58.200 -0.020 0.000 0.921 129 S CB 0.430 63.627 63.200 -0.005 0.000 0.785 129 S HN 0.058 nan 8.310 nan 0.000 0.517 130 K N 0.711 121.107 120.400 -0.007 0.000 2.474 130 K HA 0.301 4.620 4.320 -0.002 0.000 0.202 130 K C 0.425 177.090 176.600 0.109 0.000 1.248 130 K CA 0.082 56.414 56.287 0.075 0.000 0.946 130 K CB 0.692 33.267 32.500 0.124 0.000 1.102 130 K HN 0.249 nan 8.250 nan 0.000 0.541 131 S N 0.389 116.083 115.700 -0.009 0.000 2.533 131 S HA -0.008 4.461 4.470 -0.002 0.000 0.282 131 S C 1.025 175.656 174.600 0.051 0.000 1.304 131 S CA -0.557 57.638 58.200 -0.009 0.000 1.063 131 S CB 0.513 63.614 63.200 -0.165 0.000 0.881 131 S HN 0.327 nan 8.310 nan 0.000 0.493 132 C N 4.019 123.336 119.300 0.029 0.000 2.594 132 C HA 0.289 4.747 4.460 -0.002 0.000 0.265 132 C C 1.174 176.190 174.990 0.045 0.000 1.351 132 C CA -0.548 58.488 59.018 0.030 0.000 1.744 132 C CB -2.191 25.513 27.740 -0.061 0.000 1.890 132 C HN 0.935 nan 8.230 nan 0.000 0.551 133 C N -1.167 118.177 119.300 0.073 0.000 3.236 133 C HA 0.638 5.096 4.460 -0.002 0.000 0.312 133 C C -1.233 173.865 174.990 0.179 0.000 1.374 133 C CA -1.069 58.009 59.018 0.100 0.000 1.455 133 C CB 0.284 28.073 27.740 0.082 0.000 1.834 133 C HN 0.273 nan 8.230 nan 0.000 0.460 134 D N 1.410 121.894 120.400 0.141 0.000 2.472 134 D HA 0.441 5.079 4.640 -0.002 0.000 0.237 134 D C -0.376 176.049 176.300 0.208 0.000 1.141 134 D CA 1.085 55.168 54.000 0.138 0.000 0.875 134 D CB 0.115 40.930 40.800 0.026 0.000 1.192 134 D HN 0.808 nan 8.370 nan 0.000 0.450 135 Y N -1.523 118.782 120.300 0.009 0.000 2.670 135 Y HA 0.713 5.262 4.550 -0.002 0.000 0.334 135 Y C -0.860 175.003 175.900 -0.062 0.000 1.185 135 Y CA -1.088 57.027 58.100 0.025 0.000 1.053 135 Y CB 1.153 39.690 38.460 0.130 0.000 1.298 135 Y HN 0.288 nan 8.280 nan 0.000 0.459 136 S N 0.310 115.923 115.700 -0.146 0.000 2.705 136 S HA 0.846 5.315 4.470 -0.002 0.000 0.280 136 S C -2.219 172.345 174.600 -0.059 0.000 1.174 136 S CA -0.842 57.156 58.200 -0.337 0.000 0.823 136 S CB 1.321 64.224 63.200 -0.495 0.000 1.162 136 S HN 0.742 nan 8.310 nan 0.000 0.487 137 L N 2.790 123.975 121.223 -0.064 0.000 2.438 137 L HA 0.520 4.858 4.340 -0.002 0.000 0.270 137 L C -0.813 175.822 176.870 -0.392 0.000 0.972 137 L CA -0.833 53.905 54.840 -0.169 0.000 0.831 137 L CB 1.925 44.009 42.059 0.043 0.000 1.273 137 L HN 0.687 nan 8.230 nan 0.000 0.405 138 H N 2.297 121.083 119.070 -0.474 0.000 2.629 138 H HA 0.384 4.939 4.556 -0.002 0.000 0.357 138 H C -0.573 174.504 175.328 -0.419 0.000 1.121 138 H CA -0.303 55.398 56.048 -0.579 0.000 1.406 138 H CB 1.922 31.121 29.762 -0.938 0.000 1.456 138 H HN 0.168 nan 8.280 nan 0.000 0.579 139 V N 3.589 123.360 119.914 -0.239 0.000 2.409 139 V HA 0.075 4.193 4.120 -0.002 0.000 0.291 139 V C -0.203 175.930 176.094 0.064 0.000 1.020 139 V CA -0.860 61.377 62.300 -0.106 0.000 0.848 139 V CB 1.642 33.430 31.823 -0.059 0.000 0.990 139 V HN 0.673 nan 8.190 nan 0.000 0.430 140 D N 4.157 124.590 120.400 0.056 0.000 2.210 140 D HA 0.466 5.105 4.640 -0.002 0.000 0.249 140 D C -0.354 176.026 176.300 0.134 0.000 1.078 140 D CA -0.267 53.804 54.000 0.119 0.000 0.875 140 D CB 1.694 42.550 40.800 0.095 0.000 1.175 140 D HN 0.160 nan 8.370 nan 0.000 0.440 141 I N 1.868 122.551 120.570 0.188 0.000 2.297 141 I HA 0.053 4.221 4.170 -0.002 0.000 0.291 141 I C 1.443 177.657 176.117 0.162 0.000 1.033 141 I CA -0.403 61.002 61.300 0.176 0.000 1.253 141 I CB 0.765 38.876 38.000 0.185 0.000 1.396 141 I HN 0.324 nan 8.210 nan 0.000 0.476 142 S N 4.593 120.353 115.700 0.100 0.000 2.548 142 S HA 0.228 4.697 4.470 -0.002 0.000 0.215 142 S C 0.268 175.027 174.600 0.264 0.000 0.976 142 S CA -0.201 58.072 58.200 0.121 0.000 0.908 142 S CB -0.160 63.125 63.200 0.142 0.000 0.781 142 S HN 0.709 nan 8.310 nan 0.000 0.519 143 E N -0.707 119.634 120.200 0.236 0.000 2.388 143 E HA 0.217 4.565 4.350 -0.002 0.000 0.282 143 E C -1.943 174.820 176.600 0.272 0.000 1.026 143 E CA -0.979 55.572 56.400 0.252 0.000 0.820 143 E CB 0.291 30.126 29.700 0.225 0.000 1.226 143 E HN 0.360 nan 8.360 nan 0.000 0.432 144 W N 4.675 126.006 121.300 0.052 0.000 2.532 144 W HA 0.401 5.060 4.660 -0.002 0.000 0.321 144 W C -1.484 175.046 176.519 0.017 0.000 1.037 144 W CA -0.305 57.021 57.345 -0.032 0.000 1.220 144 W CB 1.409 30.874 29.460 0.008 0.000 1.361 144 W HN 0.953 nan 8.180 nan 0.000 0.468 145 H N 1.277 119.954 119.070 -0.655 0.000 2.942 145 H HA 0.405 4.960 4.556 -0.002 0.000 0.316 145 H C -0.227 174.616 175.328 -0.808 0.000 1.323 145 H CA -0.948 54.765 56.048 -0.559 0.000 1.144 145 H CB 1.294 30.908 29.762 -0.246 0.000 1.866 145 H HN 0.246 nan 8.280 nan 0.000 0.545 146 K N -0.314 119.933 120.400 -0.255 0.000 2.555 146 K HA 0.126 4.444 4.320 -0.002 0.000 0.193 146 K C 1.045 177.547 176.600 -0.164 0.000 1.032 146 K CA 0.858 56.988 56.287 -0.262 0.000 1.004 146 K CB 0.122 32.560 32.500 -0.104 0.000 0.804 146 K HN 0.749 nan 8.250 nan 0.000 0.496 147 G N -0.044 108.759 108.800 0.005 0.000 3.192 147 G HA2 0.012 3.971 3.960 -0.002 0.000 0.239 147 G HA3 0.012 3.971 3.960 -0.002 0.000 0.239 147 G C 1.132 175.949 174.900 -0.138 0.000 1.084 147 G CA -0.274 44.841 45.100 0.025 0.000 0.784 147 G HN 0.041 nan 8.290 nan 0.000 0.540 148 I N 0.903 121.131 120.570 -0.570 0.000 2.286 148 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 148 I C 2.641 178.623 176.117 -0.226 0.000 1.104 148 I CA 1.150 62.179 61.300 -0.451 0.000 1.397 148 I CB -0.863 36.791 38.000 -0.577 0.000 1.072 148 I HN 0.338 nan 8.210 nan 0.000 0.417 149 Q N 1.470 121.125 119.800 -0.242 0.000 2.118 149 Q HA -0.314 4.025 4.340 -0.002 0.000 0.211 149 Q C 2.102 178.067 176.000 -0.058 0.000 0.998 149 Q CA 2.539 58.305 55.803 -0.061 0.000 0.872 149 Q CB -0.203 28.534 28.738 -0.001 0.000 0.925 149 Q HN 0.526 nan 8.270 nan 0.000 0.414 150 E N -0.203 119.962 120.200 -0.058 0.000 2.130 150 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 150 E C 1.751 178.344 176.600 -0.011 0.000 0.998 150 E CA 1.575 57.960 56.400 -0.025 0.000 0.806 150 E CB 0.066 29.755 29.700 -0.018 0.000 0.738 150 E HN 0.508 nan 8.360 nan 0.000 0.459 151 E N -0.224 119.965 120.200 -0.018 0.000 2.046 151 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 151 E C 2.204 178.820 176.600 0.025 0.000 0.982 151 E CA 1.133 57.538 56.400 0.007 0.000 0.800 151 E CB -0.066 29.640 29.700 0.011 0.000 0.756 151 E HN 0.339 nan 8.360 nan 0.000 0.449 152 M N 0.732 120.314 119.600 -0.031 0.000 2.082 152 M HA -0.232 4.246 4.480 -0.002 0.000 0.258 152 M C 2.117 178.448 176.300 0.052 0.000 1.069 152 M CA 1.662 56.919 55.300 -0.072 0.000 1.102 152 M CB -0.398 31.921 32.600 -0.468 0.000 1.336 152 M HN 0.079 nan 8.290 nan 0.000 0.404 153 E N 0.458 120.659 120.200 0.002 0.000 2.058 153 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 153 E C 2.119 178.743 176.600 0.040 0.000 0.997 153 E CA 1.458 57.871 56.400 0.022 0.000 0.801 153 E CB -0.279 29.427 29.700 0.010 0.000 0.746 153 E HN 0.547 nan 8.360 nan 0.000 0.450 154 A N 1.175 124.020 122.820 0.042 0.000 1.902 154 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 154 A C 2.214 179.851 177.584 0.087 0.000 1.181 154 A CA 1.072 53.139 52.037 0.051 0.000 0.623 154 A CB -0.651 18.388 19.000 0.065 0.000 0.818 154 A HN 0.139 nan 8.150 nan 0.000 0.443 155 L N -0.632 120.655 121.223 0.107 0.000 2.083 155 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 155 L C 2.495 179.376 176.870 0.017 0.000 1.083 155 L CA 1.037 55.911 54.840 0.057 0.000 0.752 155 L CB -0.410 41.661 42.059 0.020 0.000 0.899 155 L HN 0.271 nan 8.230 nan 0.000 0.433 156 V N -0.588 119.365 119.914 0.065 0.000 2.346 156 V HA -0.224 3.894 4.120 -0.002 0.000 0.244 156 V C 2.475 178.560 176.094 -0.015 0.000 1.037 156 V CA 1.481 63.798 62.300 0.029 0.000 1.029 156 V CB -0.376 31.485 31.823 0.063 0.000 0.663 156 V HN 0.355 nan 8.190 nan 0.000 0.454 157 K N -0.074 120.316 120.400 -0.017 0.000 2.009 157 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 157 K C 1.675 178.212 176.600 -0.105 0.000 1.049 157 K CA 1.933 58.195 56.287 -0.042 0.000 0.929 157 K CB -0.171 32.308 32.500 -0.036 0.000 0.714 157 K HN 0.455 nan 8.250 nan 0.000 0.440 158 D N -1.606 118.674 120.400 -0.201 0.000 2.423 158 D HA 0.017 4.656 4.640 -0.002 0.000 0.208 158 D C 0.817 176.736 176.300 -0.635 0.000 1.068 158 D CA 0.656 54.400 54.000 -0.427 0.000 0.860 158 D CB 0.412 40.867 40.800 -0.573 0.000 0.992 158 D HN 0.286 nan 8.370 nan 0.000 0.504 159 H N -0.569 118.424 119.070 -0.129 0.000 2.767 159 H HA 0.334 4.888 4.556 -0.002 0.000 0.260 159 H C 0.959 176.244 175.328 -0.071 0.000 1.172 159 H CA 0.243 56.175 56.048 -0.194 0.000 1.048 159 H CB 0.957 30.382 29.762 -0.562 0.000 1.697 159 H HN 0.061 nan 8.280 nan 0.000 0.606 160 G N 1.693 110.523 108.800 0.050 0.000 2.249 160 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 160 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 160 G C 0.089 175.024 174.900 0.059 0.000 1.036 160 G CA 0.478 45.630 45.100 0.087 0.000 0.824 160 G HN 0.227 nan 8.290 nan 0.000 0.504 161 V N 0.824 120.717 119.914 -0.034 0.000 2.481 161 V HA 0.579 4.698 4.120 -0.002 0.000 0.286 161 V C 0.647 176.646 176.094 -0.158 0.000 1.042 161 V CA -0.009 62.206 62.300 -0.142 0.000 0.928 161 V CB 1.817 33.478 31.823 -0.270 0.000 0.986 161 V HN 0.629 nan 8.190 nan 0.000 0.462 162 N N 1.187 119.773 118.700 -0.190 0.000 2.307 162 N HA 0.116 4.854 4.740 -0.002 0.000 0.248 162 N C -0.428 175.030 175.510 -0.088 0.000 1.322 162 N CA -0.044 52.941 53.050 -0.109 0.000 0.861 162 N CB 0.942 39.405 38.487 -0.040 0.000 1.303 162 N HN 0.596 nan 8.380 nan 0.000 0.498 163 S N -0.907 114.615 115.700 -0.297 0.000 2.536 163 S HA 0.789 5.258 4.470 -0.002 0.000 0.271 163 S C -1.412 172.910 174.600 -0.463 0.000 1.134 163 S CA -0.739 57.353 58.200 -0.179 0.000 0.897 163 S CB 1.118 64.307 63.200 -0.018 0.000 1.094 163 S HN 0.052 nan 8.310 nan 0.000 0.473 164 F N 0.791 120.734 119.950 -0.012 0.000 2.601 164 F HA 0.661 5.187 4.527 -0.002 0.000 0.309 164 F C -0.668 175.112 175.800 -0.034 0.000 1.089 164 F CA -0.863 57.128 58.000 -0.016 0.000 0.940 164 F CB 2.072 41.068 39.000 -0.008 0.000 1.273 164 F HN 0.728 nan 8.300 nan 0.000 0.450 165 L N 3.797 125.115 121.223 0.160 0.000 2.342 165 L HA 0.928 5.267 4.340 -0.002 0.000 0.271 165 L C -1.278 175.603 176.870 0.019 0.000 1.008 165 L CA -0.914 53.937 54.840 0.018 0.000 0.818 165 L CB 1.853 43.856 42.059 -0.094 0.000 1.296 165 L HN 0.528 nan 8.230 nan 0.000 0.427 166 V N 0.610 120.494 119.914 -0.050 0.000 2.925 166 V HA 0.562 4.680 4.120 -0.002 0.000 0.311 166 V C -1.660 174.430 176.094 -0.006 0.000 1.104 166 V CA -0.614 61.715 62.300 0.049 0.000 0.954 166 V CB 1.794 33.635 31.823 0.030 0.000 1.022 166 V HN 0.631 nan 8.190 nan 0.000 0.427 167 Y N 3.506 123.894 120.300 0.147 0.000 2.341 167 Y HA 0.619 5.167 4.550 -0.002 0.000 0.337 167 Y C 1.082 177.127 175.900 0.242 0.000 1.014 167 Y CA -0.818 57.435 58.100 0.255 0.000 1.111 167 Y CB 2.237 40.898 38.460 0.334 0.000 1.194 167 Y HN 0.638 nan 8.280 nan 0.000 0.462 168 M N 1.794 121.610 119.600 0.361 0.000 2.441 168 M HA 0.323 4.802 4.480 -0.002 0.000 0.244 168 M C 0.468 176.914 176.300 0.244 0.000 1.122 168 M CA 0.221 55.672 55.300 0.252 0.000 1.041 168 M CB 0.513 33.216 32.600 0.171 0.000 1.438 168 M HN 0.690 nan 8.290 nan 0.000 0.484 169 A N -0.709 122.307 122.820 0.327 0.000 2.414 169 A HA 0.771 5.090 4.320 -0.002 0.000 0.278 169 A C -0.593 177.110 177.584 0.197 0.000 1.228 169 A CA -0.520 51.581 52.037 0.105 0.000 0.857 169 A CB 0.499 19.448 19.000 -0.085 0.000 1.389 169 A HN 0.386 nan 8.150 nan 0.000 0.452 170 F N -1.202 118.800 119.950 0.086 0.000 2.860 170 F HA -0.130 4.396 4.527 -0.002 0.000 0.355 170 F C 0.512 176.304 175.800 -0.013 0.000 1.024 170 F CA 0.899 58.898 58.000 -0.003 0.000 1.160 170 F CB -1.600 37.367 39.000 -0.054 0.000 1.422 170 F HN 0.694 nan 8.300 nan 0.000 0.766 171 K N 1.580 122.017 120.400 0.062 0.000 2.527 171 K HA 0.002 4.320 4.320 -0.002 0.000 0.278 171 K C 1.080 177.700 176.600 0.034 0.000 0.981 171 K CA 1.038 57.358 56.287 0.055 0.000 1.009 171 K CB 0.294 32.809 32.500 0.024 0.000 0.895 171 K HN 0.444 nan 8.250 nan 0.000 0.493 172 D N 1.185 121.608 120.400 0.038 0.000 3.006 172 D HA -0.249 4.390 4.640 -0.002 0.000 0.208 172 D C 0.782 177.062 176.300 -0.033 0.000 1.116 172 D CA 1.370 55.377 54.000 0.012 0.000 0.998 172 D CB -0.306 40.493 40.800 -0.002 0.000 1.124 172 D HN 0.659 nan 8.370 nan 0.000 0.413 173 R N -1.387 119.068 120.500 -0.074 0.000 2.049 173 R HA 0.208 4.547 4.340 -0.002 0.000 0.202 173 R C 1.560 177.734 176.300 -0.210 0.000 1.306 173 R CA 0.470 56.396 56.100 -0.291 0.000 1.107 173 R CB -0.060 29.860 30.300 -0.633 0.000 0.996 173 R HN 0.056 nan 8.270 nan 0.000 0.469 174 F N 0.924 120.874 119.950 -0.001 0.000 2.752 174 F HA 0.276 4.801 4.527 -0.002 0.000 0.310 174 F C 0.753 176.628 175.800 0.126 0.000 1.097 174 F CA -0.567 57.390 58.000 -0.072 0.000 1.238 174 F CB -0.285 38.401 39.000 -0.524 0.000 1.061 174 F HN -0.014 nan 8.300 nan 0.000 0.591 175 Q N 1.687 121.688 119.800 0.335 0.000 2.304 175 Q HA 0.148 4.487 4.340 -0.002 0.000 0.301 175 Q C -1.248 174.895 176.000 0.238 0.000 1.063 175 Q CA 0.383 56.360 55.803 0.291 0.000 0.947 175 Q CB 0.430 29.287 28.738 0.198 0.000 1.201 175 Q HN 0.027 nan 8.270 nan 0.000 0.389 176 L N 3.264 124.619 121.223 0.220 0.000 2.362 176 L HA 0.424 4.763 4.340 -0.002 0.000 0.271 176 L C 0.154 177.099 176.870 0.124 0.000 1.002 176 L CA -0.234 54.707 54.840 0.169 0.000 0.818 176 L CB 1.691 43.833 42.059 0.137 0.000 1.298 176 L HN 0.885 nan 8.230 nan 0.000 0.420 177 T N -2.278 112.341 114.554 0.108 0.000 2.828 177 T HA 0.161 4.510 4.350 -0.002 0.000 0.290 177 T C 0.808 175.545 174.700 0.063 0.000 1.019 177 T CA -0.476 61.674 62.100 0.084 0.000 1.031 177 T CB 0.645 69.562 68.868 0.083 0.000 1.001 177 T HN 0.526 nan 8.240 nan 0.000 0.531 178 D N 0.376 120.808 120.400 0.053 0.000 2.158 178 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 178 D C 2.282 178.612 176.300 0.049 0.000 0.995 178 D CA 1.719 55.746 54.000 0.046 0.000 0.846 178 D CB -0.707 40.114 40.800 0.034 0.000 0.941 178 D HN 0.822 nan 8.370 nan 0.000 0.456 179 C N -0.097 119.228 119.300 0.041 0.000 2.440 179 C HA -0.013 4.445 4.460 -0.002 0.000 0.278 179 C C 2.519 177.555 174.990 0.078 0.000 1.295 179 C CA 0.141 59.184 59.018 0.041 0.000 1.738 179 C CB -1.261 26.498 27.740 0.033 0.000 1.987 179 C HN 0.242 nan 8.230 nan 0.000 0.492 180 Q N 0.889 120.727 119.800 0.064 0.000 2.123 180 Q HA 0.044 4.383 4.340 -0.002 0.000 0.199 180 Q C 2.331 178.184 176.000 -0.247 0.000 0.966 180 Q CA 1.382 57.172 55.803 -0.020 0.000 0.845 180 Q CB -0.167 28.622 28.738 0.084 0.000 0.907 180 Q HN 0.740 nan 8.270 nan 0.000 0.439 181 I N -0.202 120.303 120.570 -0.109 0.000 2.163 181 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 181 I C 2.200 178.246 176.117 -0.118 0.000 1.085 181 I CA 1.374 62.595 61.300 -0.131 0.000 1.347 181 I CB -0.429 37.554 38.000 -0.027 0.000 1.044 181 I HN 0.267 nan 8.210 nan 0.000 0.408 182 Y N 2.141 122.362 120.300 -0.133 0.000 2.081 182 Y HA -0.331 4.217 4.550 -0.002 0.000 0.280 182 Y C 2.513 178.337 175.900 -0.127 0.000 1.163 182 Y CA 2.034 60.077 58.100 -0.095 0.000 1.135 182 Y CB -0.353 38.081 38.460 -0.042 0.000 0.970 182 Y HN 0.197 nan 8.280 nan 0.000 0.498 183 E N -0.680 119.575 120.200 0.092 0.000 2.070 183 E HA -0.233 4.115 4.350 -0.002 0.000 0.197 183 E C 2.250 178.671 176.600 -0.298 0.000 1.004 183 E CA 1.925 58.331 56.400 0.010 0.000 0.805 183 E CB -0.475 29.350 29.700 0.209 0.000 0.744 183 E HN 0.385 nan 8.360 nan 0.000 0.451 184 V N 1.292 120.769 119.914 -0.729 0.000 2.261 184 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 184 V C 2.312 178.179 176.094 -0.380 0.000 1.047 184 V CA 1.398 63.201 62.300 -0.828 0.000 1.015 184 V CB -0.443 30.860 31.823 -0.866 0.000 0.642 184 V HN 0.176 nan 8.190 nan 0.000 0.446 185 L N 0.265 121.312 121.223 -0.294 0.000 2.079 185 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 185 L C 2.602 179.366 176.870 -0.178 0.000 1.081 185 L CA 1.876 56.601 54.840 -0.192 0.000 0.752 185 L CB -1.131 40.824 42.059 -0.173 0.000 0.896 185 L HN 0.297 nan 8.230 nan 0.000 0.433 186 S N -1.237 114.318 115.700 -0.241 0.000 2.382 186 S HA -0.133 4.335 4.470 -0.002 0.000 0.228 186 S C 2.086 176.641 174.600 -0.074 0.000 1.027 186 S CA 1.224 59.314 58.200 -0.183 0.000 0.991 186 S CB -0.286 62.776 63.200 -0.229 0.000 0.823 186 S HN 0.244 nan 8.310 nan 0.000 0.469 187 V N 2.172 122.048 119.914 -0.063 0.000 2.358 187 V HA -0.116 4.003 4.120 -0.002 0.000 0.246 187 V C 2.087 178.157 176.094 -0.041 0.000 1.047 187 V CA 1.341 63.632 62.300 -0.014 0.000 1.035 187 V CB -0.625 31.227 31.823 0.049 0.000 0.658 187 V HN 0.457 nan 8.190 nan 0.000 0.452 188 I N -0.121 120.405 120.570 -0.074 0.000 2.226 188 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 188 I C 2.769 178.908 176.117 0.036 0.000 1.100 188 I CA 1.747 63.032 61.300 -0.026 0.000 1.374 188 I CB -0.517 37.481 38.000 -0.004 0.000 1.057 188 I HN 0.282 nan 8.210 nan 0.000 0.413 189 R N 1.150 121.681 120.500 0.052 0.000 2.081 189 R HA -0.205 4.133 4.340 -0.002 0.000 0.235 189 R C 1.748 178.143 176.300 0.160 0.000 1.131 189 R CA 2.043 58.237 56.100 0.156 0.000 0.960 189 R CB -0.225 30.129 30.300 0.090 0.000 0.856 189 R HN 0.316 nan 8.270 nan 0.000 0.436 190 D N 0.782 121.235 120.400 0.089 0.000 2.144 190 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 190 D C 1.793 178.154 176.300 0.102 0.000 0.984 190 D CA 1.547 55.619 54.000 0.119 0.000 0.834 190 D CB -0.129 40.719 40.800 0.080 0.000 0.955 190 D HN 0.568 nan 8.370 nan 0.000 0.465 191 I N -3.279 117.267 120.570 -0.040 0.000 3.793 191 I HA 0.295 4.464 4.170 -0.002 0.000 0.315 191 I C 0.956 176.737 176.117 -0.560 0.000 1.275 191 I CA 0.518 61.740 61.300 -0.130 0.000 1.214 191 I CB 0.156 38.124 38.000 -0.054 0.000 1.018 191 I HN -0.015 nan 8.210 nan 0.000 0.439 192 G N 1.709 109.978 108.800 -0.885 0.000 2.204 192 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.244 192 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.244 192 G C 0.031 174.341 174.900 -0.983 0.000 1.062 192 G CA 0.075 43.951 45.100 -2.041 0.000 0.798 192 G HN 0.975 nan 8.290 nan 0.000 0.496 193 A N -0.445 122.224 122.820 -0.252 0.000 2.344 193 A HA 0.906 5.225 4.320 -0.002 0.000 0.307 193 A C 0.064 177.780 177.584 0.220 0.000 1.151 193 A CA -0.931 51.123 52.037 0.028 0.000 0.842 193 A CB 1.133 20.233 19.000 0.167 0.000 1.350 193 A HN 0.602 nan 8.150 nan 0.000 0.459 194 I N 1.036 121.724 120.570 0.197 0.000 2.353 194 I HA 0.447 4.616 4.170 -0.002 0.000 0.293 194 I C 0.711 176.929 176.117 0.167 0.000 0.992 194 I CA -0.178 61.230 61.300 0.180 0.000 1.268 194 I CB 0.723 38.815 38.000 0.155 0.000 1.387 194 I HN 0.667 nan 8.210 nan 0.000 0.478 195 A N 7.455 130.362 122.820 0.145 0.000 2.276 195 A HA 0.526 4.845 4.320 -0.002 0.000 0.300 195 A C 0.009 177.677 177.584 0.140 0.000 1.235 195 A CA -0.517 51.593 52.037 0.122 0.000 0.867 195 A CB 0.395 19.434 19.000 0.064 0.000 1.137 195 A HN 0.764 nan 8.150 nan 0.000 0.527 196 Q N 0.962 120.829 119.800 0.112 0.000 2.257 196 Q HA 0.683 5.021 4.340 -0.002 0.000 0.262 196 Q C -1.106 174.930 176.000 0.061 0.000 0.997 196 Q CA -0.899 54.987 55.803 0.140 0.000 0.873 196 Q CB 2.442 31.221 28.738 0.069 0.000 1.312 196 Q HN 0.452 nan 8.270 nan 0.000 0.450 197 V N 0.681 120.630 119.914 0.059 0.000 2.709 197 V HA 0.164 4.283 4.120 -0.002 0.000 0.308 197 V C -1.010 175.075 176.094 -0.015 0.000 1.062 197 V CA -0.864 61.438 62.300 0.002 0.000 0.901 197 V CB 1.693 33.531 31.823 0.024 0.000 1.003 197 V HN 0.782 nan 8.190 nan 0.000 0.425 198 H N 3.718 122.692 119.070 -0.160 0.000 2.864 198 H HA 0.612 5.167 4.556 -0.002 0.000 0.281 198 H C 0.170 175.524 175.328 0.043 0.000 1.093 198 H CA 0.141 56.154 56.048 -0.057 0.000 1.453 198 H CB 0.946 30.668 29.762 -0.066 0.000 1.462 198 H HN 0.854 nan 8.280 nan 0.000 0.480 199 A N 5.737 128.432 122.820 -0.209 0.000 2.540 199 A HA 0.376 4.695 4.320 -0.002 0.000 0.340 199 A C -0.604 176.953 177.584 -0.046 0.000 1.424 199 A CA -0.549 51.458 52.037 -0.050 0.000 0.940 199 A CB 0.124 19.092 19.000 -0.054 0.000 1.149 199 A HN 0.897 nan 8.150 nan 0.000 0.505 200 E N 0.897 121.153 120.200 0.093 0.000 2.412 200 E HA 0.179 4.528 4.350 -0.002 0.000 0.279 200 E C -1.193 175.452 176.600 0.076 0.000 0.984 200 E CA -0.978 55.463 56.400 0.068 0.000 0.788 200 E CB 1.516 31.277 29.700 0.102 0.000 1.277 200 E HN 0.503 nan 8.360 nan 0.000 0.455 201 N N 1.179 119.899 118.700 0.033 0.000 2.482 201 N HA 0.072 4.810 4.740 -0.002 0.000 0.242 201 N C 0.593 176.110 175.510 0.012 0.000 1.100 201 N CA 0.124 53.191 53.050 0.029 0.000 0.946 201 N CB 1.053 39.548 38.487 0.014 0.000 1.227 201 N HN 0.757 nan 8.380 nan 0.000 0.508 202 G N 2.653 111.467 108.800 0.022 0.000 2.471 202 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 202 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 202 G C 1.036 175.931 174.900 -0.007 0.000 1.125 202 G CA 0.368 45.460 45.100 -0.013 0.000 0.775 202 G HN 0.486 nan 8.290 nan 0.000 0.548 203 D N 0.266 120.673 120.400 0.012 0.000 2.120 203 D HA 0.030 4.669 4.640 -0.002 0.000 0.202 203 D C 2.553 178.855 176.300 0.003 0.000 0.972 203 D CA 0.287 54.294 54.000 0.012 0.000 0.837 203 D CB -0.029 40.783 40.800 0.021 0.000 0.989 203 D HN 0.315 nan 8.370 nan 0.000 0.469 204 I N 0.455 121.026 120.570 0.001 0.000 2.252 204 I HA -0.182 3.986 4.170 -0.002 0.000 0.245 204 I C 2.117 178.227 176.117 -0.010 0.000 1.102 204 I CA 0.697 61.995 61.300 -0.004 0.000 1.385 204 I CB -0.134 37.862 38.000 -0.006 0.000 1.064 204 I HN 0.009 nan 8.210 nan 0.000 0.414 205 I N 0.915 121.472 120.570 -0.022 0.000 2.286 205 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 205 I C 2.801 178.910 176.117 -0.014 0.000 1.115 205 I CA 1.260 62.542 61.300 -0.031 0.000 1.392 205 I CB -0.461 37.499 38.000 -0.068 0.000 1.065 205 I HN 0.187 nan 8.210 nan 0.000 0.418 206 A N 0.480 123.290 122.820 -0.016 0.000 1.902 206 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 206 A C 2.259 179.844 177.584 0.002 0.000 1.181 206 A CA 1.434 53.466 52.037 -0.010 0.000 0.623 206 A CB -0.360 18.634 19.000 -0.009 0.000 0.818 206 A HN 0.335 nan 8.150 nan 0.000 0.443 207 E N 0.088 120.291 120.200 0.004 0.000 2.047 207 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 207 E C 1.947 178.558 176.600 0.018 0.000 0.987 207 E CA 1.088 57.493 56.400 0.009 0.000 0.799 207 E CB -0.384 29.320 29.700 0.007 0.000 0.752 207 E HN 0.605 nan 8.360 nan 0.000 0.449 208 E N 1.162 121.373 120.200 0.018 0.000 2.077 208 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 208 E C 2.139 178.784 176.600 0.075 0.000 0.989 208 E CA 0.631 57.049 56.400 0.029 0.000 0.800 208 E CB -0.209 29.496 29.700 0.008 0.000 0.746 208 E HN 0.375 nan 8.360 nan 0.000 0.452 209 Q N 0.208 120.066 119.800 0.097 0.000 2.062 209 Q HA -0.223 4.116 4.340 -0.002 0.000 0.209 209 Q C 2.222 178.300 176.000 0.131 0.000 0.996 209 Q CA 1.487 57.401 55.803 0.185 0.000 0.859 209 Q CB -0.032 28.757 28.738 0.086 0.000 0.920 209 Q HN 0.193 nan 8.270 nan 0.000 0.415 210 Q N -0.286 119.544 119.800 0.049 0.000 2.245 210 Q HA -0.060 4.279 4.340 -0.002 0.000 0.201 210 Q C 1.857 177.883 176.000 0.043 0.000 0.955 210 Q CA 0.754 56.571 55.803 0.022 0.000 0.870 210 Q CB -0.039 28.699 28.738 0.000 0.000 0.945 210 Q HN 0.280 nan 8.270 nan 0.000 0.461 211 R N 0.128 120.659 120.500 0.051 0.000 2.075 211 R HA -0.074 4.265 4.340 -0.002 0.000 0.232 211 R C 2.018 178.357 176.300 0.065 0.000 1.126 211 R CA 0.779 56.907 56.100 0.046 0.000 0.963 211 R CB 0.075 30.396 30.300 0.035 0.000 0.858 211 R HN 0.144 nan 8.270 nan 0.000 0.435 212 I N 1.158 121.789 120.570 0.102 0.000 2.202 212 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 212 I C 2.293 178.510 176.117 0.166 0.000 1.091 212 I CA 1.206 62.581 61.300 0.124 0.000 1.368 212 I CB -1.014 37.067 38.000 0.136 0.000 1.058 212 I HN 0.220 nan 8.210 nan 0.000 0.410 213 L N 0.370 121.711 121.223 0.197 0.000 2.083 213 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 213 L C 2.079 178.990 176.870 0.069 0.000 1.083 213 L CA 1.180 56.098 54.840 0.129 0.000 0.752 213 L CB -0.727 41.348 42.059 0.027 0.000 0.899 213 L HN 0.144 nan 8.230 nan 0.000 0.433 214 D N -0.111 120.322 120.400 0.054 0.000 2.182 214 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 214 D C 1.958 178.282 176.300 0.039 0.000 0.986 214 D CA 1.092 55.113 54.000 0.036 0.000 0.847 214 D CB -0.038 40.779 40.800 0.028 0.000 0.942 214 D HN 0.105 nan 8.370 nan 0.000 0.467 215 L N -1.014 120.240 121.223 0.051 0.000 2.492 215 L HA 0.220 4.558 4.340 -0.002 0.000 0.223 215 L C 1.887 178.788 176.870 0.051 0.000 1.132 215 L CA 0.978 55.846 54.840 0.047 0.000 0.850 215 L CB -0.473 41.615 42.059 0.048 0.000 0.966 215 L HN 0.221 nan 8.230 nan 0.000 0.454 216 G N -0.688 108.149 108.800 0.061 0.000 2.175 216 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 216 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 216 G C 0.252 175.203 174.900 0.085 0.000 0.982 216 G CA -0.070 45.068 45.100 0.064 0.000 0.641 216 G HN 0.203 nan 8.290 nan 0.000 0.527 217 I N 2.689 123.319 120.570 0.100 0.000 2.347 217 I HA 0.384 4.552 4.170 -0.002 0.000 0.294 217 I C 1.615 177.847 176.117 0.190 0.000 1.090 217 I CA 1.112 62.475 61.300 0.105 0.000 1.314 217 I CB 1.322 39.358 38.000 0.060 0.000 1.423 217 I HN 0.254 nan 8.210 nan 0.000 0.503 218 T N 0.857 115.527 114.554 0.192 0.000 2.975 218 T HA 0.297 4.646 4.350 -0.002 0.000 0.257 218 T C 0.939 175.837 174.700 0.331 0.000 1.003 218 T CA -0.049 62.220 62.100 0.282 0.000 0.932 218 T CB 0.000 68.967 68.868 0.165 0.000 1.087 218 T HN 0.517 nan 8.240 nan 0.000 0.512 219 G N 2.220 111.154 108.800 0.223 0.000 2.616 219 G HA2 0.441 4.400 3.960 -0.002 0.000 0.268 219 G HA3 0.441 4.400 3.960 -0.002 0.000 0.268 219 G C -1.655 173.254 174.900 0.016 0.000 1.213 219 G CA -1.405 43.819 45.100 0.207 0.000 0.926 219 G HN -0.017 nan 8.290 nan 0.000 0.523 220 P HA -0.133 nan 4.420 nan 0.000 0.218 220 P C 1.831 178.874 177.300 -0.430 0.000 1.146 220 P CA 1.353 64.308 63.100 -0.242 0.000 0.813 220 P CB 0.190 31.682 31.700 -0.346 0.000 0.778 221 E N -0.008 119.860 120.200 -0.554 0.000 2.267 221 E HA -0.149 4.200 4.350 -0.002 0.000 0.197 221 E C 2.015 178.146 176.600 -0.782 0.000 0.998 221 E CA 1.841 57.687 56.400 -0.924 0.000 0.830 221 E CB -1.616 27.331 29.700 -1.255 0.000 0.751 221 E HN 0.227 nan 8.360 nan 0.000 0.491 222 G N 0.229 108.565 108.800 -0.774 0.000 2.471 222 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 222 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 222 G C 1.420 175.427 174.900 -1.489 0.000 1.125 222 G CA 0.884 45.298 45.100 -1.144 0.000 0.775 222 G HN 0.420 nan 8.290 nan 0.000 0.548 223 H N 0.183 118.466 119.070 -1.311 0.000 2.270 223 H HA -0.026 4.529 4.556 -0.002 0.000 0.299 223 H C 2.542 177.511 175.328 -0.599 0.000 1.077 223 H CA 1.804 57.409 56.048 -0.738 0.000 1.294 223 H CB -0.463 29.030 29.762 -0.450 0.000 1.371 223 H HN 0.064 nan 8.280 nan 0.000 0.491 224 V N 0.153 119.601 119.914 -0.776 0.000 2.667 224 V HA -0.094 4.025 4.120 -0.002 0.000 0.252 224 V C 2.206 178.065 176.094 -0.392 0.000 1.065 224 V CA 1.512 63.404 62.300 -0.680 0.000 1.083 224 V CB -0.460 30.855 31.823 -0.848 0.000 0.692 224 V HN 0.461 nan 8.190 nan 0.000 0.468 225 L N 0.490 121.485 121.223 -0.380 0.000 2.313 225 L HA -0.010 4.328 4.340 -0.002 0.000 0.214 225 L C 2.494 179.259 176.870 -0.176 0.000 1.119 225 L CA 1.406 56.132 54.840 -0.191 0.000 0.809 225 L CB -0.329 41.640 42.059 -0.150 0.000 0.933 225 L HN 0.573 nan 8.230 nan 0.000 0.449 226 S N -0.259 115.293 115.700 -0.246 0.000 2.558 226 S HA 0.029 4.498 4.470 -0.002 0.000 0.217 226 S C 1.054 175.572 174.600 -0.138 0.000 0.975 226 S CA -0.328 57.791 58.200 -0.135 0.000 0.912 226 S CB 0.032 63.209 63.200 -0.038 0.000 0.776 226 S HN 0.435 nan 8.310 nan 0.000 0.526 227 R N 1.836 122.212 120.500 -0.206 0.000 2.738 227 R HA 0.369 4.708 4.340 -0.002 0.000 0.280 227 R C -3.025 173.194 176.300 -0.135 0.000 1.456 227 R CA -1.698 54.294 56.100 -0.180 0.000 1.612 227 R CB 0.285 30.419 30.300 -0.277 0.000 1.286 227 R HN 0.316 nan 8.270 nan 0.000 0.660 228 P HA -0.111 nan 4.420 nan 0.000 0.268 228 P C 0.450 177.725 177.300 -0.043 0.000 1.208 228 P CA 0.218 63.285 63.100 -0.055 0.000 0.777 228 P CB 0.831 32.508 31.700 -0.038 0.000 0.875 229 E N 1.165 121.349 120.200 -0.027 0.000 2.204 229 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 229 E C 0.933 177.520 176.600 -0.022 0.000 0.990 229 E CA 1.275 57.664 56.400 -0.019 0.000 0.821 229 E CB -0.411 29.283 29.700 -0.009 0.000 0.750 229 E HN 0.331 nan 8.360 nan 0.000 0.477 230 E N 0.706 120.891 120.200 -0.024 0.000 2.209 230 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 230 E C 2.192 178.780 176.600 -0.019 0.000 0.993 230 E CA 1.576 57.963 56.400 -0.022 0.000 0.819 230 E CB -0.109 29.578 29.700 -0.022 0.000 0.745 230 E HN 0.504 nan 8.360 nan 0.000 0.477 231 V N -1.646 118.254 119.914 -0.023 0.000 2.951 231 V HA -0.028 4.091 4.120 -0.002 0.000 0.255 231 V C 2.025 178.110 176.094 -0.014 0.000 1.088 231 V CA 1.449 63.738 62.300 -0.018 0.000 1.109 231 V CB -0.042 31.766 31.823 -0.024 0.000 0.724 231 V HN 0.141 nan 8.190 nan 0.000 0.471 232 E N 1.338 121.526 120.200 -0.020 0.000 2.028 232 E HA -0.098 4.250 4.350 -0.002 0.000 0.190 232 E C 2.232 178.820 176.600 -0.019 0.000 0.984 232 E CA 1.307 57.693 56.400 -0.024 0.000 0.800 232 E CB -0.255 29.428 29.700 -0.028 0.000 0.758 232 E HN 0.634 nan 8.360 nan 0.000 0.448 233 A N 1.557 124.369 122.820 -0.014 0.000 1.972 233 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 233 A C 2.086 179.665 177.584 -0.008 0.000 1.169 233 A CA 1.525 53.556 52.037 -0.011 0.000 0.635 233 A CB -0.519 18.475 19.000 -0.010 0.000 0.810 233 A HN 0.330 nan 8.150 nan 0.000 0.446 234 E N 0.369 120.565 120.200 -0.007 0.000 2.077 234 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 234 E C 2.064 178.666 176.600 0.003 0.000 0.989 234 E CA 1.365 57.764 56.400 -0.002 0.000 0.800 234 E CB -0.250 29.449 29.700 -0.001 0.000 0.746 234 E HN 0.490 nan 8.360 nan 0.000 0.452 235 A N 0.331 123.154 122.820 0.005 0.000 2.021 235 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 235 A C 2.437 180.025 177.584 0.008 0.000 1.163 235 A CA 0.775 52.821 52.037 0.015 0.000 0.676 235 A CB -0.201 18.816 19.000 0.028 0.000 0.818 235 A HN 0.161 nan 8.150 nan 0.000 0.453 236 V N 1.213 121.124 119.914 -0.005 0.000 2.427 236 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 236 V C 2.421 178.510 176.094 -0.009 0.000 1.051 236 V CA 2.031 64.323 62.300 -0.012 0.000 1.048 236 V CB -0.927 30.884 31.823 -0.020 0.000 0.666 236 V HN 0.765 nan 8.190 nan 0.000 0.456 237 N N 0.386 119.082 118.700 -0.006 0.000 2.270 237 N HA -0.189 4.549 4.740 -0.002 0.000 0.181 237 N C 2.083 177.593 175.510 -0.000 0.000 1.016 237 N CA 1.333 54.379 53.050 -0.006 0.000 0.870 237 N CB 0.129 38.613 38.487 -0.005 0.000 0.979 237 N HN 0.456 nan 8.380 nan 0.000 0.431 238 R N 0.742 121.246 120.500 0.007 0.000 2.057 238 R HA 0.033 4.372 4.340 -0.002 0.000 0.229 238 R C 2.293 178.603 176.300 0.015 0.000 1.136 238 R CA 1.405 57.514 56.100 0.014 0.000 0.952 238 R CB -0.475 29.837 30.300 0.021 0.000 0.848 238 R HN 0.166 nan 8.270 nan 0.000 0.430 239 A N 1.543 124.371 122.820 0.013 0.000 1.859 239 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 239 A C 2.169 179.754 177.584 0.002 0.000 1.242 239 A CA 2.249 54.292 52.037 0.010 0.000 0.661 239 A CB -1.152 17.853 19.000 0.008 0.000 0.842 239 A HN 0.430 nan 8.150 nan 0.000 0.455 240 I N -0.618 119.948 120.570 -0.007 0.000 2.103 240 I HA -0.376 3.793 4.170 -0.002 0.000 0.241 240 I C 2.660 178.769 176.117 -0.014 0.000 1.036 240 I CA 2.256 63.545 61.300 -0.018 0.000 1.300 240 I CB -1.115 36.869 38.000 -0.027 0.000 1.010 240 I HN 0.402 nan 8.210 nan 0.000 0.406 241 T N 1.017 115.569 114.554 -0.003 0.000 2.699 241 T HA -0.184 4.164 4.350 -0.002 0.000 0.268 241 T C 1.837 176.550 174.700 0.022 0.000 1.036 241 T CA 1.698 63.802 62.100 0.007 0.000 1.147 241 T CB -0.352 68.524 68.868 0.012 0.000 0.862 241 T HN 0.294 nan 8.240 nan 0.000 0.446 242 I N 0.994 121.582 120.570 0.029 0.000 2.500 242 I HA -0.052 4.117 4.170 -0.002 0.000 0.252 242 I C 2.836 178.959 176.117 0.009 0.000 1.142 242 I CA 0.713 62.047 61.300 0.057 0.000 1.451 242 I CB -0.405 37.634 38.000 0.064 0.000 1.093 242 I HN 0.178 nan 8.210 nan 0.000 0.430 243 A N 1.085 123.897 122.820 -0.014 0.000 1.877 243 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 243 A C 2.086 179.644 177.584 -0.044 0.000 1.186 243 A CA 1.907 53.920 52.037 -0.040 0.000 0.620 243 A CB -0.640 18.340 19.000 -0.033 0.000 0.822 243 A HN 0.383 nan 8.150 nan 0.000 0.443 244 N N -0.267 118.415 118.700 -0.029 0.000 2.166 244 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 244 N C 1.708 177.210 175.510 -0.014 0.000 1.019 244 N CA 1.113 54.146 53.050 -0.029 0.000 0.856 244 N CB -0.325 38.147 38.487 -0.025 0.000 0.993 244 N HN 0.430 nan 8.380 nan 0.000 0.426 245 Q N -0.418 119.390 119.800 0.012 0.000 2.364 245 Q HA -0.002 4.337 4.340 -0.002 0.000 0.207 245 Q C 1.166 177.172 176.000 0.009 0.000 0.970 245 Q CA 0.885 56.717 55.803 0.049 0.000 0.888 245 Q CB -0.110 28.707 28.738 0.133 0.000 0.951 245 Q HN 0.263 nan 8.270 nan 0.000 0.469 246 T N -0.232 114.277 114.554 -0.074 0.000 3.003 246 T HA 0.027 4.376 4.350 -0.002 0.000 0.261 246 T C 0.197 174.829 174.700 -0.113 0.000 1.003 246 T CA 0.075 62.066 62.100 -0.181 0.000 0.917 246 T CB 0.047 68.716 68.868 -0.332 0.000 1.084 246 T HN 0.297 nan 8.240 nan 0.000 0.522 247 N N 1.170 119.825 118.700 -0.074 0.000 2.725 247 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 247 N C -0.660 174.805 175.510 -0.075 0.000 1.031 247 N CA 0.603 53.615 53.050 -0.063 0.000 0.720 247 N CB -2.092 36.373 38.487 -0.036 0.000 0.930 247 N HN 0.442 nan 8.380 nan 0.000 0.543 248 C N 1.397 120.644 119.300 -0.088 0.000 2.329 248 C HA 0.661 5.120 4.460 -0.002 0.000 0.329 248 C C -2.115 172.815 174.990 -0.099 0.000 1.275 248 C CA -1.787 57.181 59.018 -0.083 0.000 1.726 248 C CB 0.385 28.082 27.740 -0.070 0.000 2.291 248 C HN 0.419 nan 8.230 nan 0.000 0.514 249 P HA 0.225 nan 4.420 nan 0.000 0.265 249 P C -0.866 176.455 177.300 0.035 0.000 1.193 249 P CA 0.085 63.129 63.100 -0.094 0.000 0.765 249 P CB 0.450 32.045 31.700 -0.174 0.000 0.823 250 L N 4.606 125.876 121.223 0.079 0.000 2.334 250 L HA 0.621 4.960 4.340 -0.002 0.000 0.273 250 L C -1.298 175.729 176.870 0.262 0.000 1.013 250 L CA -0.907 54.005 54.840 0.120 0.000 0.816 250 L CB 1.500 43.581 42.059 0.037 0.000 1.278 250 L HN 0.279 nan 8.230 nan 0.000 0.431 251 Y N 5.093 125.458 120.300 0.108 0.000 2.354 251 Y HA 0.572 5.121 4.550 -0.002 0.000 0.330 251 Y C -1.183 174.764 175.900 0.079 0.000 1.011 251 Y CA -0.952 57.232 58.100 0.139 0.000 1.099 251 Y CB 1.223 39.764 38.460 0.135 0.000 1.179 251 Y HN 0.379 nan 8.280 nan 0.000 0.442 252 I N 6.505 126.968 120.570 -0.180 0.000 2.307 252 I HA 0.153 4.321 4.170 -0.002 0.000 0.289 252 I C 0.472 176.492 176.117 -0.161 0.000 1.021 252 I CA -0.342 60.892 61.300 -0.109 0.000 1.224 252 I CB 1.052 38.997 38.000 -0.093 0.000 1.376 252 I HN 0.732 nan 8.210 nan 0.000 0.470 253 T N 3.348 117.913 114.554 0.018 0.000 2.898 253 T HA 0.193 4.542 4.350 -0.002 0.000 0.301 253 T C 0.459 175.171 174.700 0.020 0.000 1.049 253 T CA -0.568 61.594 62.100 0.104 0.000 1.095 253 T CB 0.368 69.361 68.868 0.209 0.000 0.976 253 T HN 0.580 nan 8.240 nan 0.000 0.539 254 K N 0.324 120.757 120.400 0.056 0.000 3.689 254 K HA -0.102 4.217 4.320 -0.002 0.000 0.276 254 K C -0.419 176.174 176.600 -0.011 0.000 0.932 254 K CA 0.007 56.296 56.287 0.004 0.000 0.758 254 K CB -1.934 30.560 32.500 -0.010 0.000 1.500 254 K HN 0.528 nan 8.250 nan 0.000 0.448 255 V N 3.026 122.937 119.914 -0.005 0.000 2.479 255 V HA -0.016 4.103 4.120 -0.002 0.000 0.281 255 V C 1.260 177.378 176.094 0.040 0.000 1.031 255 V CA 0.348 62.650 62.300 0.003 0.000 1.038 255 V CB 0.977 32.798 31.823 -0.004 0.000 0.981 255 V HN 0.450 nan 8.190 nan 0.000 0.478 256 M N 3.175 122.804 119.600 0.047 0.000 2.304 256 M HA 0.222 4.701 4.480 -0.002 0.000 0.281 256 M C 0.573 176.926 176.300 0.088 0.000 1.014 256 M CA 0.232 55.578 55.300 0.077 0.000 1.054 256 M CB 0.145 32.793 32.600 0.079 0.000 1.551 256 M HN 0.719 nan 8.290 nan 0.000 0.548 257 S N -0.700 115.046 115.700 0.077 0.000 2.661 257 S HA 0.583 5.051 4.470 -0.002 0.000 0.285 257 S C 0.506 175.165 174.600 0.099 0.000 1.138 257 S CA -0.813 57.430 58.200 0.071 0.000 0.855 257 S CB 2.675 65.895 63.200 0.033 0.000 1.136 257 S HN 0.079 nan 8.310 nan 0.000 0.484 258 K N 0.915 121.329 120.400 0.024 0.000 2.031 258 K HA 0.031 4.350 4.320 -0.002 0.000 0.205 258 K C 2.250 178.836 176.600 -0.025 0.000 1.049 258 K CA 1.340 57.581 56.287 -0.077 0.000 0.939 258 K CB -0.577 31.587 32.500 -0.560 0.000 0.717 258 K HN 0.507 nan 8.250 nan 0.000 0.438 259 S N 1.187 116.851 115.700 -0.060 0.000 2.412 259 S HA -0.269 4.200 4.470 -0.002 0.000 0.246 259 S C 2.147 176.757 174.600 0.017 0.000 1.073 259 S CA 2.375 60.560 58.200 -0.025 0.000 1.186 259 S CB -0.548 62.636 63.200 -0.026 0.000 1.084 259 S HN 0.537 nan 8.310 nan 0.000 0.434 260 S N 1.519 117.235 115.700 0.027 0.000 2.446 260 S HA 0.269 4.738 4.470 -0.002 0.000 0.225 260 S C 1.969 176.594 174.600 0.042 0.000 1.016 260 S CA 0.691 58.904 58.200 0.022 0.000 0.943 260 S CB -0.418 62.785 63.200 0.005 0.000 0.786 260 S HN 0.560 nan 8.310 nan 0.000 0.508 261 A N 1.844 124.723 122.820 0.097 0.000 1.933 261 A HA -0.056 4.262 4.320 -0.002 0.000 0.218 261 A C 2.149 179.812 177.584 0.132 0.000 1.175 261 A CA 1.738 53.850 52.037 0.124 0.000 0.628 261 A CB -0.717 18.418 19.000 0.225 0.000 0.814 261 A HN 0.550 nan 8.150 nan 0.000 0.444 262 E N -0.309 119.999 120.200 0.180 0.000 2.152 262 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 262 E C 1.754 178.387 176.600 0.056 0.000 0.983 262 E CA 1.161 57.648 56.400 0.145 0.000 0.818 262 E CB -0.245 29.534 29.700 0.132 0.000 0.758 262 E HN 0.234 nan 8.360 nan 0.000 0.467 263 V N 0.675 120.608 119.914 0.031 0.000 2.261 263 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 263 V C 2.301 178.387 176.094 -0.013 0.000 1.047 263 V CA 1.833 64.135 62.300 0.004 0.000 1.015 263 V CB -0.436 31.385 31.823 -0.002 0.000 0.642 263 V HN 0.306 nan 8.190 nan 0.000 0.446 264 I N 0.445 121.007 120.570 -0.014 0.000 2.076 264 I HA -0.302 3.866 4.170 -0.002 0.000 0.237 264 I C 2.764 178.847 176.117 -0.057 0.000 1.059 264 I CA 1.794 63.066 61.300 -0.046 0.000 1.317 264 I CB -0.832 37.137 38.000 -0.052 0.000 1.037 264 I HN 0.292 nan 8.210 nan 0.000 0.398 265 A N 0.247 123.042 122.820 -0.042 0.000 1.915 265 A HA -0.318 4.001 4.320 -0.002 0.000 0.220 265 A C 2.262 179.822 177.584 -0.040 0.000 1.198 265 A CA 2.002 54.011 52.037 -0.047 0.000 0.647 265 A CB -0.771 18.211 19.000 -0.030 0.000 0.825 265 A HN 0.510 nan 8.150 nan 0.000 0.456 266 Q N -0.824 118.963 119.800 -0.021 0.000 2.061 266 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 266 Q C 2.478 178.453 176.000 -0.041 0.000 0.984 266 Q CA 1.804 57.593 55.803 -0.023 0.000 0.846 266 Q CB -0.901 27.830 28.738 -0.011 0.000 0.902 266 Q HN 0.704 nan 8.270 nan 0.000 0.421 267 A N 1.241 124.031 122.820 -0.049 0.000 1.972 267 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 267 A C 2.136 179.668 177.584 -0.087 0.000 1.169 267 A CA 1.364 53.363 52.037 -0.062 0.000 0.635 267 A CB -0.420 18.541 19.000 -0.064 0.000 0.810 267 A HN 0.279 nan 8.150 nan 0.000 0.446 268 R N -0.611 119.827 120.500 -0.104 0.000 2.148 268 R HA -0.069 4.270 4.340 -0.002 0.000 0.227 268 R C 2.199 178.435 176.300 -0.106 0.000 1.103 268 R CA 1.395 57.414 56.100 -0.135 0.000 0.983 268 R CB -0.191 30.015 30.300 -0.157 0.000 0.874 268 R HN 0.603 nan 8.270 nan 0.000 0.451 269 K N 1.342 121.695 120.400 -0.078 0.000 2.296 269 K HA -0.046 4.273 4.320 -0.002 0.000 0.200 269 K C 1.286 177.853 176.600 -0.055 0.000 1.048 269 K CA 0.943 57.193 56.287 -0.062 0.000 0.966 269 K CB 0.291 32.763 32.500 -0.047 0.000 0.754 269 K HN -0.015 nan 8.250 nan 0.000 0.466 270 K N -0.514 119.852 120.400 -0.055 0.000 2.459 270 K HA 0.036 4.355 4.320 -0.002 0.000 0.193 270 K C 0.504 177.069 176.600 -0.059 0.000 1.030 270 K CA 0.702 56.960 56.287 -0.049 0.000 1.026 270 K CB 0.569 33.043 32.500 -0.043 0.000 0.809 270 K HN 0.436 nan 8.250 nan 0.000 0.504 271 G N 1.537 110.291 108.800 -0.076 0.000 2.138 271 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.193 271 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.193 271 G C 0.019 174.854 174.900 -0.108 0.000 0.998 271 G CA -0.317 44.730 45.100 -0.089 0.000 0.668 271 G HN 0.197 nan 8.290 nan 0.000 0.516 272 T N 1.196 115.679 114.554 -0.118 0.000 2.814 272 T HA 0.396 4.744 4.350 -0.002 0.000 0.297 272 T C 0.939 175.524 174.700 -0.192 0.000 0.956 272 T CA -0.043 61.979 62.100 -0.130 0.000 1.123 272 T CB 1.961 70.762 68.868 -0.112 0.000 0.902 272 T HN 0.454 nan 8.240 nan 0.000 0.528 273 V N 5.332 125.134 119.914 -0.186 0.000 2.242 273 V HA 0.249 4.368 4.120 -0.002 0.000 0.242 273 V C 0.239 176.178 176.094 -0.259 0.000 1.240 273 V CA -0.072 62.081 62.300 -0.245 0.000 1.211 273 V CB -0.313 31.399 31.823 -0.183 0.000 1.338 273 V HN 0.628 nan 8.190 nan 0.000 0.499 274 V N 6.092 125.734 119.914 -0.454 0.000 2.808 274 V HA 0.641 4.759 4.120 -0.002 0.000 0.308 274 V C -1.525 174.189 176.094 -0.633 0.000 1.099 274 V CA -0.560 61.531 62.300 -0.349 0.000 0.920 274 V CB 2.450 34.163 31.823 -0.183 0.000 1.014 274 V HN 0.644 nan 8.190 nan 0.000 0.425 275 Y N 3.579 123.827 120.300 -0.086 0.000 2.468 275 Y HA 0.826 5.375 4.550 -0.002 0.000 0.342 275 Y C 0.717 176.463 175.900 -0.257 0.000 1.021 275 Y CA -0.412 57.608 58.100 -0.133 0.000 1.079 275 Y CB 2.447 40.870 38.460 -0.063 0.000 1.226 275 Y HN 0.773 nan 8.280 nan 0.000 0.460 276 G N 0.950 109.685 108.800 -0.108 0.000 2.461 276 G HA2 0.467 4.426 3.960 -0.002 0.000 0.323 276 G HA3 0.467 4.426 3.960 -0.002 0.000 0.323 276 G C -1.443 173.352 174.900 -0.174 0.000 1.229 276 G CA -0.708 44.292 45.100 -0.167 0.000 0.941 276 G HN 0.608 nan 8.290 nan 0.000 0.477 277 E N 3.477 123.551 120.200 -0.210 0.000 2.376 277 E HA 0.287 4.636 4.350 -0.002 0.000 0.236 277 E C -2.407 174.191 176.600 -0.004 0.000 0.962 277 E CA -2.031 54.319 56.400 -0.083 0.000 0.768 277 E CB 1.946 31.613 29.700 -0.055 0.000 1.236 277 E HN 0.278 nan 8.360 nan 0.000 0.431 278 P HA 0.144 nan 4.420 nan 0.000 0.272 278 P C -0.027 177.311 177.300 0.064 0.000 1.240 278 P CA -0.124 63.000 63.100 0.040 0.000 0.791 278 P CB 1.054 32.779 31.700 0.041 0.000 0.978 279 I N -3.378 117.237 120.570 0.075 0.000 3.067 279 I HA 0.434 4.603 4.170 -0.002 0.000 0.312 279 I C 1.250 177.446 176.117 0.132 0.000 1.073 279 I CA -0.862 60.493 61.300 0.092 0.000 1.016 279 I CB 0.943 38.975 38.000 0.054 0.000 1.227 279 I HN 0.128 nan 8.210 nan 0.000 0.456 280 T N 1.630 116.285 114.554 0.168 0.000 2.620 280 T HA -0.298 4.051 4.350 -0.002 0.000 0.267 280 T C 1.883 176.832 174.700 0.415 0.000 1.044 280 T CA 2.415 64.664 62.100 0.248 0.000 1.161 280 T CB -0.764 68.304 68.868 0.333 0.000 0.862 280 T HN 0.789 nan 8.240 nan 0.000 0.438 281 A N 2.300 125.344 122.820 0.374 0.000 1.859 281 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 281 A C 2.672 180.415 177.584 0.266 0.000 1.209 281 A CA 3.368 55.575 52.037 0.283 0.000 0.639 281 A CB -1.427 17.635 19.000 0.103 0.000 0.835 281 A HN 0.706 nan 8.150 nan 0.000 0.450 282 S N -0.123 115.689 115.700 0.187 0.000 2.387 282 S HA -0.128 4.341 4.470 -0.002 0.000 0.230 282 S C 1.645 176.342 174.600 0.163 0.000 1.035 282 S CA 1.790 60.088 58.200 0.163 0.000 1.014 282 S CB -0.674 62.600 63.200 0.123 0.000 0.836 282 S HN 0.410 nan 8.310 nan 0.000 0.466 283 L N 0.606 121.920 121.223 0.152 0.000 2.558 283 L HA 0.355 4.694 4.340 -0.002 0.000 0.225 283 L C 2.347 179.285 176.870 0.113 0.000 1.128 283 L CA 0.558 55.468 54.840 0.117 0.000 0.868 283 L CB -0.140 41.971 42.059 0.086 0.000 1.006 283 L HN 0.541 nan 8.230 nan 0.000 0.454 284 G N -1.993 106.908 108.800 0.168 0.000 2.759 284 G HA2 0.120 4.079 3.960 -0.002 0.000 0.197 284 G HA3 0.120 4.079 3.960 -0.002 0.000 0.197 284 G C 0.467 175.522 174.900 0.260 0.000 1.067 284 G CA 0.491 45.672 45.100 0.135 0.000 0.742 284 G HN 0.144 nan 8.290 nan 0.000 0.651 285 T N -0.167 114.607 114.554 0.366 0.000 2.626 285 T HA 0.543 4.892 4.350 -0.002 0.000 0.279 285 T C -1.722 173.151 174.700 0.289 0.000 0.983 285 T CA 0.127 62.443 62.100 0.359 0.000 1.059 285 T CB 1.877 71.031 68.868 0.477 0.000 1.396 285 T HN 0.319 nan 8.240 nan 0.000 0.519 286 D N -1.703 118.866 120.400 0.281 0.000 2.732 286 D HA 0.534 5.173 4.640 -0.002 0.000 0.292 286 D C 0.361 176.745 176.300 0.140 0.000 1.135 286 D CA -0.552 53.558 54.000 0.182 0.000 1.071 286 D CB 0.616 41.471 40.800 0.093 0.000 1.457 286 D HN 0.699 nan 8.370 nan 0.000 0.547 287 G N -1.136 107.740 108.800 0.126 0.000 3.609 287 G HA2 0.173 4.131 3.960 -0.002 0.000 0.280 287 G HA3 0.173 4.131 3.960 -0.002 0.000 0.280 287 G C 0.945 175.935 174.900 0.149 0.000 1.155 287 G CA 0.235 45.386 45.100 0.085 0.000 0.876 287 G HN 0.470 nan 8.290 nan 0.000 0.535 288 S N 0.516 116.161 115.700 -0.093 0.000 2.392 288 S HA -0.251 4.217 4.470 -0.002 0.000 0.232 288 S C 1.752 176.234 174.600 -0.197 0.000 1.041 288 S CA 1.137 59.237 58.200 -0.167 0.000 1.026 288 S CB -0.581 62.359 63.200 -0.432 0.000 0.845 288 S HN 0.508 nan 8.310 nan 0.000 0.465 289 H N -0.247 118.624 119.070 -0.332 0.000 2.562 289 H HA 0.123 4.677 4.556 -0.002 0.000 0.272 289 H C 0.950 175.870 175.328 -0.680 0.000 1.019 289 H CA 0.635 56.277 56.048 -0.677 0.000 1.160 289 H CB -0.428 28.402 29.762 -1.552 0.000 1.334 289 H HN 0.550 nan 8.280 nan 0.000 0.611 290 Y N -0.951 119.202 120.300 -0.245 0.000 2.337 290 Y HA -0.085 4.463 4.550 -0.002 0.000 0.293 290 Y C 1.888 177.514 175.900 -0.458 0.000 1.123 290 Y CA 0.297 58.144 58.100 -0.422 0.000 1.201 290 Y CB -0.046 38.011 38.460 -0.671 0.000 1.011 290 Y HN 0.265 nan 8.280 nan 0.000 0.545 291 W N 0.395 121.684 121.300 -0.018 0.000 3.466 291 W HA 0.208 4.867 4.660 -0.001 0.000 0.323 291 W C 0.847 177.332 176.519 -0.058 0.000 1.264 291 W CA 0.037 57.358 57.345 -0.040 0.000 1.750 291 W CB -0.352 29.083 29.460 -0.043 0.000 1.040 291 W HN -0.110 nan 8.180 nan 0.000 0.742 292 S N 1.286 117.019 115.700 0.056 0.000 2.568 292 S HA 0.024 4.493 4.470 -0.002 0.000 0.282 292 S C 1.450 176.071 174.600 0.035 0.000 1.338 292 S CA 0.098 58.312 58.200 0.024 0.000 1.045 292 S CB 1.102 64.271 63.200 -0.053 0.000 0.873 292 S HN -0.023 nan 8.310 nan 0.000 0.516 293 K N 2.264 122.698 120.400 0.057 0.000 2.366 293 K HA 0.065 4.384 4.320 -0.002 0.000 0.198 293 K C 0.405 177.056 176.600 0.085 0.000 1.044 293 K CA 0.278 56.610 56.287 0.075 0.000 0.973 293 K CB -0.546 31.997 32.500 0.071 0.000 0.767 293 K HN 0.558 nan 8.250 nan 0.000 0.475 294 N N 0.811 119.548 118.700 0.062 0.000 2.555 294 N HA -0.058 4.681 4.740 -0.002 0.000 0.244 294 N C 0.638 176.180 175.510 0.053 0.000 1.114 294 N CA -0.217 52.877 53.050 0.074 0.000 0.963 294 N CB -0.107 38.410 38.487 0.051 0.000 1.276 294 N HN 0.103 nan 8.380 nan 0.000 0.510 295 W N 4.544 125.829 121.300 -0.025 0.000 2.304 295 W HA -0.328 4.330 4.660 -0.002 0.000 0.315 295 W C 1.761 178.234 176.519 -0.077 0.000 1.233 295 W CA 2.562 59.887 57.345 -0.033 0.000 1.261 295 W CB -0.177 29.277 29.460 -0.010 0.000 1.150 295 W HN 0.633 nan 8.180 nan 0.000 0.494 296 A N 0.149 123.143 122.820 0.290 0.000 1.908 296 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 296 A C 2.020 179.271 177.584 -0.555 0.000 1.181 296 A CA 2.126 54.180 52.037 0.028 0.000 0.627 296 A CB -1.031 18.049 19.000 0.134 0.000 0.818 296 A HN 0.455 nan 8.150 nan 0.000 0.445 297 K N -0.262 119.777 120.400 -0.601 0.000 2.002 297 K HA -0.058 4.261 4.320 -0.002 0.000 0.209 297 K C 2.098 178.558 176.600 -0.233 0.000 1.048 297 K CA 1.273 57.250 56.287 -0.517 0.000 0.930 297 K CB -0.396 31.963 32.500 -0.234 0.000 0.714 297 K HN 0.315 nan 8.250 nan 0.000 0.438 298 A N 0.688 123.321 122.820 -0.311 0.000 2.076 298 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 298 A C 2.124 179.512 177.584 -0.327 0.000 1.160 298 A CA 1.859 53.697 52.037 -0.332 0.000 0.653 298 A CB -0.571 18.224 19.000 -0.341 0.000 0.801 298 A HN 0.524 nan 8.150 nan 0.000 0.455 299 A N -0.928 121.557 122.820 -0.558 0.000 2.147 299 A HA 0.493 4.811 4.320 -0.002 0.000 0.211 299 A C 2.243 179.702 177.584 -0.208 0.000 1.160 299 A CA 1.104 52.836 52.037 -0.509 0.000 0.781 299 A CB -0.579 17.820 19.000 -1.002 0.000 0.842 299 A HN 0.918 nan 8.150 nan 0.000 0.475 300 A N -0.789 121.927 122.820 -0.175 0.000 2.024 300 A HA -0.026 4.293 4.320 -0.002 0.000 0.220 300 A C 1.560 178.994 177.584 -0.251 0.000 1.164 300 A CA 1.382 53.325 52.037 -0.157 0.000 0.643 300 A CB -0.655 18.230 19.000 -0.192 0.000 0.806 300 A HN 0.476 nan 8.150 nan 0.000 0.451 301 F N -0.871 118.937 119.950 -0.236 0.000 2.749 301 F HA 0.182 4.708 4.527 -0.002 0.000 0.300 301 F C 0.732 176.537 175.800 0.008 0.000 1.103 301 F CA -0.346 57.503 58.000 -0.251 0.000 1.342 301 F CB 0.030 38.654 39.000 -0.627 0.000 1.098 301 F HN -0.176 nan 8.300 nan 0.000 0.586 302 V N 1.103 121.125 119.914 0.180 0.000 2.425 302 V HA 0.238 4.356 4.120 -0.002 0.000 0.276 302 V C 0.412 176.556 176.094 0.084 0.000 1.017 302 V CA 0.529 62.893 62.300 0.108 0.000 1.062 302 V CB 0.246 31.963 31.823 -0.177 0.000 0.997 302 V HN 0.244 nan 8.190 nan 0.000 0.476 303 T N 3.795 118.483 114.554 0.222 0.000 2.840 303 T HA 0.479 4.828 4.350 -0.002 0.000 0.317 303 T C -1.000 173.956 174.700 0.428 0.000 1.401 303 T CA -0.376 61.883 62.100 0.266 0.000 1.028 303 T CB 1.906 70.887 68.868 0.188 0.000 1.317 303 T HN 0.524 nan 8.240 nan 0.000 0.495 304 S N 3.482 119.428 115.700 0.410 0.000 2.519 304 S HA 0.655 5.124 4.470 -0.002 0.000 0.309 304 S C -2.682 172.191 174.600 0.454 0.000 1.100 304 S CA -0.962 57.500 58.200 0.437 0.000 1.059 304 S CB 1.786 65.290 63.200 0.506 0.000 1.008 304 S HN 0.542 nan 8.310 nan 0.000 0.478 305 P HA 0.220 nan 4.420 nan 0.000 0.271 305 P C -2.556 174.841 177.300 0.162 0.000 1.233 305 P CA -1.143 62.039 63.100 0.137 0.000 0.789 305 P CB -0.269 31.446 31.700 0.025 0.000 0.951 306 P HA 0.043 nan 4.420 nan 0.000 0.275 306 P C -0.239 177.205 177.300 0.240 0.000 1.228 306 P CA -0.110 63.113 63.100 0.205 0.000 0.786 306 P CB 0.355 32.041 31.700 -0.025 0.000 0.927 307 L N 1.651 123.097 121.223 0.371 0.000 2.667 307 L HA -0.056 4.283 4.340 -0.002 0.000 0.278 307 L C 1.305 178.370 176.870 0.324 0.000 1.217 307 L CA 1.049 56.087 54.840 0.329 0.000 0.935 307 L CB -0.929 41.328 42.059 0.330 0.000 1.193 307 L HN 0.526 nan 8.230 nan 0.000 0.493 308 S N 6.369 122.193 115.700 0.207 0.000 2.537 308 S HA 0.144 4.613 4.470 -0.002 0.000 0.286 308 S C -1.315 173.395 174.600 0.184 0.000 1.299 308 S CA -0.948 57.349 58.200 0.162 0.000 1.067 308 S CB 0.791 64.052 63.200 0.101 0.000 0.864 308 S HN 0.441 nan 8.310 nan 0.000 0.494 309 P HA 0.006 nan 4.420 nan 0.000 0.230 309 P C -0.218 177.118 177.300 0.060 0.000 1.158 309 P CA 0.461 63.673 63.100 0.186 0.000 0.769 309 P CB -0.035 31.815 31.700 0.251 0.000 0.807 310 D N 0.612 121.038 120.400 0.043 0.000 2.346 310 D HA 0.012 4.651 4.640 -0.002 0.000 0.260 310 D C -1.437 174.875 176.300 0.019 0.000 1.252 310 D CA -2.176 51.827 54.000 0.005 0.000 0.895 310 D CB 0.548 41.340 40.800 -0.013 0.000 1.097 310 D HN 0.079 nan 8.370 nan 0.000 0.489 311 P HA -0.049 nan 4.420 nan 0.000 0.237 311 P C 0.849 178.173 177.300 0.039 0.000 1.178 311 P CA 0.747 63.859 63.100 0.020 0.000 0.766 311 P CB -0.107 31.592 31.700 -0.003 0.000 0.876 312 T N -5.700 108.871 114.554 0.027 0.000 3.144 312 T HA 0.101 4.450 4.350 -0.002 0.000 0.249 312 T C 1.365 176.109 174.700 0.073 0.000 1.089 312 T CA 0.383 62.509 62.100 0.042 0.000 0.989 312 T CB -1.111 67.765 68.868 0.014 0.000 0.992 312 T HN -0.088 nan 8.240 nan 0.000 0.540 313 T N 2.932 117.532 114.554 0.077 0.000 2.812 313 T HA 0.058 4.407 4.350 -0.002 0.000 0.264 313 T C -0.777 174.021 174.700 0.164 0.000 1.042 313 T CA 0.981 63.147 62.100 0.110 0.000 1.140 313 T CB -0.865 68.060 68.868 0.096 0.000 0.870 313 T HN 0.409 nan 8.240 nan 0.000 0.445 314 P HA 0.045 nan 4.420 nan 0.000 0.220 314 P C 0.968 178.338 177.300 0.117 0.000 1.152 314 P CA 0.862 64.042 63.100 0.133 0.000 0.812 314 P CB -0.009 31.766 31.700 0.125 0.000 0.792 315 D N -0.892 119.577 120.400 0.115 0.000 2.092 315 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 315 D C 1.708 178.082 176.300 0.122 0.000 0.994 315 D CA 1.055 55.114 54.000 0.098 0.000 0.828 315 D CB -1.015 39.843 40.800 0.095 0.000 0.963 315 D HN 0.055 nan 8.370 nan 0.000 0.450 316 F N 1.304 121.264 119.950 0.016 0.000 2.091 316 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 316 F C 2.228 178.035 175.800 0.012 0.000 1.103 316 F CA 1.343 59.350 58.000 0.011 0.000 1.228 316 F CB -0.322 38.684 39.000 0.011 0.000 0.984 316 F HN -0.077 nan 8.300 nan 0.000 0.477 317 L N -0.428 120.845 121.223 0.083 0.000 2.156 317 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 317 L C 2.159 178.993 176.870 -0.060 0.000 1.095 317 L CA 0.919 55.749 54.840 -0.016 0.000 0.770 317 L CB -0.793 41.319 42.059 0.087 0.000 0.914 317 L HN 0.176 nan 8.230 nan 0.000 0.439 318 N N -0.284 118.405 118.700 -0.018 0.000 2.309 318 N HA -0.104 4.635 4.740 -0.002 0.000 0.182 318 N C 1.953 177.420 175.510 -0.070 0.000 1.018 318 N CA 1.248 54.284 53.050 -0.024 0.000 0.876 318 N CB 0.106 38.597 38.487 0.006 0.000 0.972 318 N HN 0.248 nan 8.380 nan 0.000 0.434 319 S N 1.206 116.836 115.700 -0.117 0.000 2.355 319 S HA -0.025 4.444 4.470 -0.002 0.000 0.222 319 S C 1.984 176.458 174.600 -0.209 0.000 1.031 319 S CA 0.610 58.717 58.200 -0.154 0.000 0.993 319 S CB -0.156 62.938 63.200 -0.177 0.000 0.859 319 S HN 0.107 nan 8.310 nan 0.000 0.453 320 L N 1.121 122.144 121.223 -0.333 0.000 2.093 320 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 320 L C 2.105 178.880 176.870 -0.159 0.000 1.085 320 L CA 1.005 55.668 54.840 -0.296 0.000 0.755 320 L CB -0.953 40.876 42.059 -0.384 0.000 0.904 320 L HN 0.232 nan 8.230 nan 0.000 0.435 321 L N -1.225 119.926 121.223 -0.119 0.000 2.127 321 L HA -0.203 4.135 4.340 -0.002 0.000 0.211 321 L C 2.394 179.233 176.870 -0.051 0.000 1.089 321 L CA 1.605 56.408 54.840 -0.061 0.000 0.757 321 L CB -0.508 41.531 42.059 -0.032 0.000 0.899 321 L HN 0.202 nan 8.230 nan 0.000 0.434 322 S N -2.050 113.611 115.700 -0.065 0.000 2.470 322 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 322 S C 1.755 176.323 174.600 -0.052 0.000 1.006 322 S CA 0.804 58.974 58.200 -0.051 0.000 0.934 322 S CB -0.415 62.752 63.200 -0.056 0.000 0.778 322 S HN 0.768 nan 8.310 nan 0.000 0.517 323 C N 0.376 119.634 119.300 -0.071 0.000 2.791 323 C HA 0.686 5.145 4.460 -0.002 0.000 0.270 323 C C 1.858 176.816 174.990 -0.053 0.000 1.257 323 C CA -0.239 58.742 59.018 -0.062 0.000 1.699 323 C CB -0.839 26.856 27.740 -0.075 0.000 1.904 323 C HN 0.560 nan 8.230 nan 0.000 0.603 324 G N 1.004 109.775 108.800 -0.050 0.000 2.175 324 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 324 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 324 G C 0.471 175.340 174.900 -0.051 0.000 0.982 324 G CA 0.583 45.662 45.100 -0.034 0.000 0.641 324 G HN 0.454 nan 8.290 nan 0.000 0.527 325 D N 0.066 120.420 120.400 -0.076 0.000 2.178 325 D HA 0.071 4.709 4.640 -0.002 0.000 0.202 325 D C 1.390 177.640 176.300 -0.084 0.000 0.974 325 D CA 0.881 54.827 54.000 -0.090 0.000 0.841 325 D CB 0.160 40.896 40.800 -0.107 0.000 0.953 325 D HN 0.474 nan 8.370 nan 0.000 0.478 326 L N 0.604 121.784 121.223 -0.072 0.000 2.341 326 L HA 0.241 4.580 4.340 -0.002 0.000 0.278 326 L C 0.566 177.428 176.870 -0.013 0.000 1.005 326 L CA -0.429 54.382 54.840 -0.048 0.000 0.818 326 L CB 2.125 44.151 42.059 -0.055 0.000 1.259 326 L HN -0.311 nan 8.230 nan 0.000 0.418 327 Q N 1.402 121.219 119.800 0.029 0.000 2.422 327 Q HA 0.175 4.514 4.340 -0.002 0.000 0.255 327 Q C -0.153 175.888 176.000 0.068 0.000 0.864 327 Q CA 0.248 56.098 55.803 0.078 0.000 0.968 327 Q CB 0.971 29.831 28.738 0.203 0.000 1.130 327 Q HN 0.562 nan 8.270 nan 0.000 0.556 328 V N -1.703 118.254 119.914 0.071 0.000 3.001 328 V HA 0.946 5.065 4.120 -0.002 0.000 0.314 328 V C -0.444 175.699 176.094 0.082 0.000 1.099 328 V CA -0.616 61.738 62.300 0.090 0.000 0.989 328 V CB 1.834 33.763 31.823 0.177 0.000 1.040 328 V HN 0.152 nan 8.190 nan 0.000 0.434 329 T N -0.413 114.197 114.554 0.094 0.000 2.912 329 T HA 0.919 5.268 4.350 -0.002 0.000 0.299 329 T C -0.144 174.637 174.700 0.135 0.000 1.052 329 T CA 0.147 62.301 62.100 0.089 0.000 0.996 329 T CB 1.463 70.355 68.868 0.040 0.000 1.070 329 T HN 1.753 nan 8.240 nan 0.000 0.465 330 G N 0.432 109.323 108.800 0.152 0.000 2.870 330 G HA2 0.596 4.554 3.960 -0.002 0.000 0.299 330 G HA3 0.596 4.554 3.960 -0.002 0.000 0.299 330 G C 0.333 175.318 174.900 0.142 0.000 1.324 330 G CA -0.151 45.058 45.100 0.181 0.000 0.808 330 G HN 1.140 nan 8.290 nan 0.000 0.535 331 S N -2.064 113.719 115.700 0.137 0.000 2.599 331 S HA 0.451 4.920 4.470 -0.002 0.000 0.236 331 S C 1.587 176.177 174.600 -0.016 0.000 1.077 331 S CA 1.418 59.686 58.200 0.114 0.000 0.906 331 S CB 0.371 63.691 63.200 0.199 0.000 0.804 331 S HN 2.524 nan 8.310 nan 0.000 0.497 332 A N 1.264 123.979 122.820 -0.176 0.000 2.869 332 A HA -0.261 4.057 4.320 -0.002 0.000 0.280 332 A C 0.189 177.716 177.584 -0.096 0.000 1.458 332 A CA 1.023 52.792 52.037 -0.447 0.000 0.776 332 A CB -2.996 15.709 19.000 -0.491 0.000 1.028 332 A HN 0.929 nan 8.150 nan 0.000 0.547 333 H N -0.927 118.087 119.070 -0.094 0.000 3.145 333 H HA 0.390 4.945 4.556 -0.002 0.000 0.263 333 H C 0.230 175.494 175.328 -0.107 0.000 1.057 333 H CA 1.015 57.020 56.048 -0.072 0.000 1.477 333 H CB 0.291 30.049 29.762 -0.006 0.000 1.529 333 H HN 0.712 nan 8.280 nan 0.000 0.508 334 C N 6.636 125.869 119.300 -0.113 0.000 3.418 334 C HA 0.238 4.697 4.460 -0.002 0.000 0.238 334 C C -0.038 174.756 174.990 -0.327 0.000 1.205 334 C CA -0.344 58.606 59.018 -0.114 0.000 1.376 334 C CB -1.472 26.288 27.740 0.033 0.000 1.826 334 C HN 0.976 nan 8.230 nan 0.000 0.513 335 T N 0.947 115.259 114.554 -0.403 0.000 2.856 335 T HA 0.721 5.070 4.350 -0.002 0.000 0.292 335 T C -0.747 173.548 174.700 -0.674 0.000 0.980 335 T CA -0.116 61.736 62.100 -0.413 0.000 1.091 335 T CB 0.813 69.537 68.868 -0.240 0.000 0.936 335 T HN 0.393 nan 8.240 nan 0.000 0.503 336 F N 2.124 122.066 119.950 -0.013 0.000 2.556 336 F HA 0.437 4.963 4.527 -0.002 0.000 0.314 336 F C 0.487 176.309 175.800 0.037 0.000 1.106 336 F CA -1.335 56.675 58.000 0.017 0.000 0.911 336 F CB 1.605 40.621 39.000 0.027 0.000 1.190 336 F HN 0.689 nan 8.300 nan 0.000 0.448 337 N N -0.577 118.251 118.700 0.213 0.000 2.322 337 N HA 0.187 4.926 4.740 -0.002 0.000 0.270 337 N C 0.704 176.343 175.510 0.215 0.000 1.286 337 N CA -0.288 52.867 53.050 0.176 0.000 0.948 337 N CB -0.272 38.292 38.487 0.128 0.000 1.164 337 N HN 0.551 nan 8.380 nan 0.000 0.551 338 T N -1.271 113.421 114.554 0.231 0.000 2.867 338 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 338 T C 1.759 176.584 174.700 0.208 0.000 1.057 338 T CA 1.414 63.674 62.100 0.267 0.000 1.136 338 T CB -0.642 68.418 68.868 0.320 0.000 0.874 338 T HN 0.644 nan 8.240 nan 0.000 0.466 339 A N 1.948 124.858 122.820 0.149 0.000 1.828 339 A HA -0.208 4.110 4.320 -0.002 0.000 0.215 339 A C 2.321 179.965 177.584 0.101 0.000 1.203 339 A CA 1.780 53.876 52.037 0.099 0.000 0.614 339 A CB -0.971 18.075 19.000 0.077 0.000 0.844 339 A HN 0.513 nan 8.150 nan 0.000 0.445 340 Q N -0.445 119.428 119.800 0.122 0.000 2.096 340 Q HA -0.242 4.096 4.340 -0.002 0.000 0.208 340 Q C 2.135 178.194 176.000 0.097 0.000 0.993 340 Q CA 1.907 57.780 55.803 0.117 0.000 0.862 340 Q CB -0.243 28.626 28.738 0.218 0.000 0.915 340 Q HN 0.446 nan 8.270 nan 0.000 0.416 341 K N 0.206 120.710 120.400 0.172 0.000 2.063 341 K HA -0.133 4.185 4.320 -0.002 0.000 0.208 341 K C 1.977 178.767 176.600 0.317 0.000 1.048 341 K CA 1.371 57.791 56.287 0.221 0.000 0.928 341 K CB -0.444 32.216 32.500 0.266 0.000 0.713 341 K HN 0.247 nan 8.250 nan 0.000 0.442 342 A N 1.135 124.087 122.820 0.220 0.000 2.121 342 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 342 A C 2.379 179.931 177.584 -0.054 0.000 1.154 342 A CA 0.779 52.812 52.037 -0.006 0.000 0.679 342 A CB -0.496 18.439 19.000 -0.108 0.000 0.795 342 A HN 0.040 nan 8.150 nan 0.000 0.458 343 V N -0.039 119.879 119.914 0.005 0.000 2.277 343 V HA -0.293 3.825 4.120 -0.002 0.000 0.253 343 V C 2.348 178.442 176.094 0.000 0.000 1.067 343 V CA 2.214 64.507 62.300 -0.012 0.000 1.047 343 V CB -0.877 30.936 31.823 -0.018 0.000 0.649 343 V HN 0.638 nan 8.190 nan 0.000 0.447 344 G N -0.377 108.468 108.800 0.074 0.000 3.379 344 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.253 344 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.253 344 G C 1.251 176.286 174.900 0.225 0.000 1.262 344 G CA 0.358 45.535 45.100 0.127 0.000 0.959 344 G HN 0.682 nan 8.290 nan 0.000 0.524 345 K N -0.316 120.074 120.400 -0.017 0.000 2.211 345 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 345 K C 0.475 176.988 176.600 -0.145 0.000 1.050 345 K CA 1.190 57.254 56.287 -0.373 0.000 0.945 345 K CB 0.133 32.138 32.500 -0.826 0.000 0.732 345 K HN 0.007 nan 8.250 nan 0.000 0.451 346 D N 0.609 120.974 120.400 -0.059 0.000 2.363 346 D HA 0.082 4.720 4.640 -0.002 0.000 0.214 346 D C -0.831 175.487 176.300 0.029 0.000 1.093 346 D CA 0.169 54.159 54.000 -0.016 0.000 0.837 346 D CB 0.257 41.028 40.800 -0.049 0.000 0.948 346 D HN 0.380 nan 8.370 nan 0.000 0.507 347 N N 0.168 118.904 118.700 0.061 0.000 2.976 347 N HA -0.028 4.711 4.740 -0.002 0.000 0.249 347 N C 0.550 176.053 175.510 -0.011 0.000 1.258 347 N CA -0.363 52.673 53.050 -0.024 0.000 0.864 347 N CB 0.298 38.727 38.487 -0.096 0.000 1.551 347 N HN -0.171 nan 8.380 nan 0.000 0.607 348 F N 2.062 122.057 119.950 0.075 0.000 2.192 348 F HA -0.115 4.411 4.527 -0.002 0.000 0.301 348 F C 2.297 178.112 175.800 0.026 0.000 1.079 348 F CA 1.553 59.584 58.000 0.052 0.000 1.303 348 F CB -1.049 37.964 39.000 0.021 0.000 1.024 348 F HN 0.383 nan 8.300 nan 0.000 0.494 349 T N -1.652 112.524 114.554 -0.630 0.000 3.098 349 T HA 0.013 4.362 4.350 -0.002 0.000 0.266 349 T C 1.429 176.053 174.700 -0.127 0.000 1.145 349 T CA 1.185 63.073 62.100 -0.352 0.000 1.092 349 T CB -0.684 67.908 68.868 -0.461 0.000 0.908 349 T HN 0.546 nan 8.240 nan 0.000 0.526 350 L N -0.307 120.859 121.223 -0.094 0.000 2.664 350 L HA 0.468 4.806 4.340 -0.002 0.000 0.233 350 L C 0.650 177.499 176.870 -0.034 0.000 1.113 350 L CA -0.341 54.465 54.840 -0.057 0.000 0.896 350 L CB 0.076 42.104 42.059 -0.052 0.000 1.163 350 L HN 0.241 nan 8.230 nan 0.000 0.497 351 I N 2.532 123.104 120.570 0.003 0.000 2.598 351 I HA 0.035 4.203 4.170 -0.002 0.000 0.284 351 I C -1.913 174.150 176.117 -0.091 0.000 1.140 351 I CA -1.581 59.724 61.300 0.010 0.000 1.420 351 I CB 0.341 38.361 38.000 0.032 0.000 1.387 351 I HN -0.215 nan 8.210 nan 0.000 0.553 352 P HA 0.055 nan 4.420 nan 0.000 0.267 352 P C -0.928 176.248 177.300 -0.206 0.000 1.205 352 P CA -0.029 62.828 63.100 -0.404 0.000 0.765 352 P CB 0.376 31.470 31.700 -1.009 0.000 0.828 353 E N 1.679 121.838 120.200 -0.070 0.000 2.259 353 E HA 0.575 4.924 4.350 -0.002 0.000 0.281 353 E C 0.458 177.226 176.600 0.281 0.000 1.037 353 E CA -0.125 56.341 56.400 0.111 0.000 0.854 353 E CB 0.601 30.423 29.700 0.203 0.000 1.051 353 E HN 0.638 nan 8.360 nan 0.000 0.409 354 G N 1.425 110.367 108.800 0.236 0.000 2.347 354 G HA2 0.340 4.299 3.960 -0.002 0.000 0.303 354 G HA3 0.340 4.299 3.960 -0.002 0.000 0.303 354 G C -0.740 174.184 174.900 0.040 0.000 1.481 354 G CA -0.282 44.930 45.100 0.186 0.000 0.914 354 G HN 0.540 nan 8.290 nan 0.000 0.638 355 T N -1.689 112.804 114.554 -0.101 0.000 2.696 355 T HA 0.730 5.079 4.350 -0.002 0.000 0.291 355 T C -0.108 174.338 174.700 -0.423 0.000 1.095 355 T CA -0.298 61.654 62.100 -0.246 0.000 1.026 355 T CB 1.703 70.403 68.868 -0.280 0.000 1.390 355 T HN 1.298 nan 8.240 nan 0.000 0.513 356 N N -0.625 117.787 118.700 -0.479 0.000 2.434 356 N HA 0.551 5.290 4.740 -0.002 0.000 0.266 356 N C 0.621 175.996 175.510 -0.224 0.000 1.223 356 N CA -0.150 52.560 53.050 -0.567 0.000 0.972 356 N CB 1.444 39.733 38.487 -0.330 0.000 1.207 356 N HN 1.264 nan 8.380 nan 0.000 0.525 357 G N -1.524 107.350 108.800 0.122 0.000 4.378 357 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.214 357 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.214 357 G C 0.763 175.883 174.900 0.367 0.000 0.740 357 G CA 0.374 45.684 45.100 0.350 0.000 0.826 357 G HN 0.630 nan 8.290 nan 0.000 0.549 358 T N 0.382 115.211 114.554 0.457 0.000 2.821 358 T HA -0.021 4.327 4.350 -0.002 0.000 0.267 358 T C 1.881 176.700 174.700 0.199 0.000 1.046 358 T CA 2.201 64.470 62.100 0.282 0.000 1.139 358 T CB 0.018 69.006 68.868 0.200 0.000 0.871 358 T HN 0.452 nan 8.240 nan 0.000 0.454 359 E N -0.266 120.055 120.200 0.200 0.000 2.107 359 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 359 E C 1.844 178.548 176.600 0.174 0.000 0.982 359 E CA 1.063 57.553 56.400 0.150 0.000 0.809 359 E CB 0.103 29.877 29.700 0.123 0.000 0.756 359 E HN 0.476 nan 8.360 nan 0.000 0.459 360 E N 0.025 120.352 120.200 0.211 0.000 2.318 360 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 360 E C 1.738 178.395 176.600 0.096 0.000 0.998 360 E CA 0.148 56.630 56.400 0.138 0.000 0.859 360 E CB -0.021 29.749 29.700 0.116 0.000 0.812 360 E HN 0.134 nan 8.360 nan 0.000 0.492 361 R N 0.812 121.401 120.500 0.147 0.000 2.115 361 R HA -0.229 4.110 4.340 -0.002 0.000 0.239 361 R C 2.000 178.394 176.300 0.158 0.000 1.133 361 R CA 2.193 58.371 56.100 0.129 0.000 0.935 361 R CB -0.229 30.156 30.300 0.141 0.000 0.853 361 R HN 0.189 nan 8.270 nan 0.000 0.433 362 M N -0.200 119.522 119.600 0.204 0.000 2.117 362 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 362 M C 2.391 179.016 176.300 0.542 0.000 1.065 362 M CA 1.787 57.256 55.300 0.281 0.000 1.114 362 M CB -0.036 32.677 32.600 0.189 0.000 1.361 362 M HN 0.198 nan 8.290 nan 0.000 0.408 363 S N 0.017 116.029 115.700 0.522 0.000 2.387 363 S HA -0.068 4.400 4.470 -0.002 0.000 0.226 363 S C 1.943 176.737 174.600 0.324 0.000 1.026 363 S CA 0.849 59.351 58.200 0.505 0.000 0.972 363 S CB -0.225 63.136 63.200 0.268 0.000 0.814 363 S HN 0.228 nan 8.310 nan 0.000 0.477 364 V N 2.018 122.028 119.914 0.161 0.000 2.407 364 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 364 V C 1.945 178.123 176.094 0.139 0.000 1.055 364 V CA 1.540 63.860 62.300 0.033 0.000 1.049 364 V CB -0.556 31.146 31.823 -0.202 0.000 0.662 364 V HN 0.456 nan 8.190 nan 0.000 0.455 365 I N -1.518 119.204 120.570 0.253 0.000 2.286 365 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 365 I C 2.358 178.666 176.117 0.319 0.000 1.104 365 I CA 1.430 62.896 61.300 0.276 0.000 1.397 365 I CB -0.424 37.763 38.000 0.313 0.000 1.072 365 I HN 0.459 nan 8.210 nan 0.000 0.417 366 W N 2.553 124.001 121.300 0.247 0.000 2.315 366 W HA -0.331 4.328 4.660 -0.002 0.000 0.323 366 W C 2.187 178.718 176.519 0.020 0.000 1.233 366 W CA 2.537 59.867 57.345 -0.026 0.000 1.267 366 W CB -0.446 28.983 29.460 -0.051 0.000 1.160 366 W HN 0.248 nan 8.180 nan 0.000 0.474 367 D N 0.071 120.605 120.400 0.224 0.000 2.106 367 D HA -0.229 4.409 4.640 -0.002 0.000 0.191 367 D C 2.105 178.401 176.300 -0.006 0.000 0.997 367 D CA 2.232 56.293 54.000 0.101 0.000 0.834 367 D CB -0.141 40.725 40.800 0.111 0.000 0.956 367 D HN -0.112 nan 8.370 nan 0.000 0.448 368 K N -0.630 119.781 120.400 0.018 0.000 2.305 368 K HA 0.187 4.506 4.320 -0.002 0.000 0.199 368 K C 1.416 177.999 176.600 -0.028 0.000 1.047 368 K CA 0.829 57.119 56.287 0.005 0.000 0.976 368 K CB 0.588 33.108 32.500 0.032 0.000 0.765 368 K HN 0.231 nan 8.250 nan 0.000 0.474 369 A N -0.136 122.647 122.820 -0.062 0.000 2.026 369 A HA 0.113 4.431 4.320 -0.002 0.000 0.198 369 A C 2.044 179.521 177.584 -0.178 0.000 1.390 369 A CA 0.071 52.060 52.037 -0.080 0.000 0.915 369 A CB 0.274 19.264 19.000 -0.016 0.000 0.974 369 A HN -0.014 nan 8.150 nan 0.000 0.477 370 V N -0.420 119.283 119.914 -0.352 0.000 2.672 370 V HA -0.059 4.060 4.120 -0.002 0.000 0.242 370 V C 2.432 178.208 176.094 -0.530 0.000 1.059 370 V CA 1.433 63.384 62.300 -0.582 0.000 1.081 370 V CB -0.120 30.950 31.823 -1.255 0.000 0.752 370 V HN 0.252 nan 8.190 nan 0.000 0.472 371 V N 1.441 121.050 119.914 -0.509 0.000 2.332 371 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 371 V C 2.648 178.645 176.094 -0.163 0.000 1.055 371 V CA 2.614 64.749 62.300 -0.275 0.000 1.038 371 V CB -1.262 30.477 31.823 -0.140 0.000 0.651 371 V HN 0.795 nan 8.190 nan 0.000 0.450 372 T N -2.223 112.245 114.554 -0.144 0.000 3.160 372 T HA 0.237 4.586 4.350 -0.002 0.000 0.257 372 T C 1.568 176.216 174.700 -0.085 0.000 1.147 372 T CA 0.861 62.909 62.100 -0.087 0.000 1.064 372 T CB 0.106 68.936 68.868 -0.064 0.000 0.949 372 T HN 0.996 nan 8.240 nan 0.000 0.526 373 G N 1.696 110.425 108.800 -0.118 0.000 2.184 373 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.264 373 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.264 373 G C 0.919 175.769 174.900 -0.084 0.000 0.975 373 G CA 0.588 45.630 45.100 -0.096 0.000 0.642 373 G HN 0.564 nan 8.290 nan 0.000 0.536 374 K N -0.549 119.798 120.400 -0.089 0.000 2.097 374 K HA 0.097 4.415 4.320 -0.002 0.000 0.206 374 K C 1.600 178.158 176.600 -0.070 0.000 1.049 374 K CA 1.599 57.844 56.287 -0.070 0.000 0.933 374 K CB -0.090 32.372 32.500 -0.063 0.000 0.717 374 K HN 0.775 nan 8.250 nan 0.000 0.442 375 M N -0.009 119.536 119.600 -0.092 0.000 2.667 375 M HA 0.294 4.773 4.480 -0.002 0.000 0.286 375 M C -1.744 174.497 176.300 -0.097 0.000 1.270 375 M CA -1.170 54.090 55.300 -0.068 0.000 0.826 375 M CB 2.180 34.761 32.600 -0.032 0.000 1.743 375 M HN -0.175 nan 8.290 nan 0.000 0.460 376 D N -0.038 120.333 120.400 -0.047 0.000 2.387 376 D HA 0.205 4.844 4.640 -0.002 0.000 0.255 376 D C 0.716 177.030 176.300 0.022 0.000 1.081 376 D CA -0.166 53.809 54.000 -0.041 0.000 0.994 376 D CB 0.697 41.495 40.800 -0.003 0.000 1.127 376 D HN 0.878 nan 8.370 nan 0.000 0.513 377 E N 0.842 121.084 120.200 0.070 0.000 2.130 377 E HA -0.344 4.005 4.350 -0.002 0.000 0.196 377 E C 0.890 177.650 176.600 0.267 0.000 0.998 377 E CA 1.539 58.096 56.400 0.261 0.000 0.806 377 E CB -0.628 29.261 29.700 0.315 0.000 0.738 377 E HN 0.533 nan 8.360 nan 0.000 0.459 378 N N 0.507 119.299 118.700 0.153 0.000 2.270 378 N HA -0.163 4.576 4.740 -0.002 0.000 0.181 378 N C 1.801 177.366 175.510 0.092 0.000 1.016 378 N CA 1.201 54.320 53.050 0.115 0.000 0.870 378 N CB -0.103 38.434 38.487 0.083 0.000 0.979 378 N HN 0.130 nan 8.380 nan 0.000 0.431 379 Q N 0.370 120.222 119.800 0.086 0.000 2.123 379 Q HA -0.040 4.299 4.340 -0.002 0.000 0.199 379 Q C 1.606 177.659 176.000 0.088 0.000 0.966 379 Q CA 1.022 56.860 55.803 0.059 0.000 0.845 379 Q CB -0.383 28.376 28.738 0.035 0.000 0.907 379 Q HN 0.397 nan 8.270 nan 0.000 0.439 380 F N -0.160 119.789 119.950 -0.003 0.000 2.063 380 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 380 F C 1.812 177.610 175.800 -0.003 0.000 1.109 380 F CA 1.914 59.927 58.000 0.021 0.000 1.212 380 F CB -0.676 38.404 39.000 0.133 0.000 0.973 380 F HN -0.013 nan 8.300 nan 0.000 0.480 381 V N 0.679 120.584 119.914 -0.015 0.000 2.332 381 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 381 V C 2.759 178.758 176.094 -0.159 0.000 1.055 381 V CA 1.896 64.099 62.300 -0.162 0.000 1.038 381 V CB -1.736 30.084 31.823 -0.005 0.000 0.651 381 V HN 0.550 nan 8.190 nan 0.000 0.450 382 A N 0.555 123.323 122.820 -0.085 0.000 1.902 382 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 382 A C 2.225 179.747 177.584 -0.104 0.000 1.181 382 A CA 2.035 54.020 52.037 -0.087 0.000 0.623 382 A CB -0.683 18.284 19.000 -0.055 0.000 0.818 382 A HN 0.758 nan 8.150 nan 0.000 0.443 383 V N -2.236 117.611 119.914 -0.112 0.000 3.573 383 V HA 0.044 4.162 4.120 -0.002 0.000 0.270 383 V C 1.514 177.516 176.094 -0.152 0.000 1.221 383 V CA 1.871 64.112 62.300 -0.099 0.000 1.163 383 V CB -1.171 30.613 31.823 -0.065 0.000 0.847 383 V HN 0.693 nan 8.190 nan 0.000 0.468 384 T N -3.473 110.931 114.554 -0.251 0.000 2.958 384 T HA 0.237 4.586 4.350 -0.002 0.000 0.256 384 T C 1.356 175.950 174.700 -0.176 0.000 0.983 384 T CA 0.854 62.784 62.100 -0.284 0.000 0.924 384 T CB 0.418 68.921 68.868 -0.610 0.000 1.136 384 T HN 0.761 nan 8.240 nan 0.000 0.506 385 S N -0.057 115.558 115.700 -0.142 0.000 3.364 385 S HA 0.110 4.579 4.470 -0.002 0.000 0.257 385 S C 1.732 176.303 174.600 -0.048 0.000 1.098 385 S CA 0.633 58.790 58.200 -0.071 0.000 0.888 385 S CB -0.253 62.905 63.200 -0.070 0.000 0.925 385 S HN 0.252 nan 8.310 nan 0.000 0.442 386 T N 3.450 117.959 114.554 -0.075 0.000 2.732 386 T HA 0.048 4.397 4.350 -0.002 0.000 0.261 386 T C 1.649 176.212 174.700 -0.229 0.000 1.040 386 T CA 1.588 63.624 62.100 -0.108 0.000 1.145 386 T CB -0.586 68.213 68.868 -0.115 0.000 0.866 386 T HN 0.360 nan 8.240 nan 0.000 0.427 387 N N 1.746 120.322 118.700 -0.207 0.000 2.104 387 N HA -0.019 4.720 4.740 -0.002 0.000 0.190 387 N C 2.123 177.478 175.510 -0.260 0.000 1.024 387 N CA 1.390 54.280 53.050 -0.267 0.000 0.853 387 N CB -0.662 37.777 38.487 -0.080 0.000 1.008 387 N HN 0.443 nan 8.380 nan 0.000 0.424 388 A N 1.081 123.834 122.820 -0.113 0.000 1.877 388 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 388 A C 2.399 179.964 177.584 -0.032 0.000 1.186 388 A CA 1.991 54.012 52.037 -0.028 0.000 0.620 388 A CB -1.012 18.079 19.000 0.151 0.000 0.822 388 A HN 0.308 nan 8.150 nan 0.000 0.443 389 A N 0.180 122.986 122.820 -0.024 0.000 1.869 389 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 389 A C 2.108 179.647 177.584 -0.075 0.000 1.203 389 A CA 2.266 54.309 52.037 0.009 0.000 0.638 389 A CB -0.634 18.401 19.000 0.059 0.000 0.831 389 A HN 0.572 nan 8.150 nan 0.000 0.450 390 K N -0.646 119.578 120.400 -0.293 0.000 2.097 390 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 390 K C 1.795 178.244 176.600 -0.252 0.000 1.049 390 K CA 1.267 57.298 56.287 -0.426 0.000 0.933 390 K CB -0.380 31.421 32.500 -1.167 0.000 0.717 390 K HN 0.314 nan 8.250 nan 0.000 0.442 391 V N 0.507 120.209 119.914 -0.354 0.000 2.392 391 V HA -0.202 3.916 4.120 -0.002 0.000 0.249 391 V C 1.291 177.066 176.094 -0.531 0.000 1.059 391 V CA 1.643 63.639 62.300 -0.507 0.000 1.051 391 V CB -0.378 30.830 31.823 -1.024 0.000 0.658 391 V HN 0.198 nan 8.190 nan 0.000 0.455 392 F N -0.532 119.383 119.950 -0.058 0.000 2.668 392 F HA 0.424 4.950 4.527 -0.002 0.000 0.301 392 F C 1.123 176.891 175.800 -0.052 0.000 1.106 392 F CA -0.564 57.395 58.000 -0.068 0.000 1.289 392 F CB -0.539 38.401 39.000 -0.100 0.000 1.006 392 F HN 0.120 nan 8.300 nan 0.000 0.535 393 N N 0.835 119.588 118.700 0.089 0.000 2.815 393 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 393 N C -0.085 175.458 175.510 0.054 0.000 1.114 393 N CA 0.481 53.575 53.050 0.074 0.000 0.717 393 N CB -1.416 37.112 38.487 0.068 0.000 1.074 393 N HN 0.378 nan 8.380 nan 0.000 0.555 394 L N -0.542 120.718 121.223 0.062 0.000 3.066 394 L HA 0.290 4.629 4.340 -0.002 0.000 0.265 394 L C 0.083 176.989 176.870 0.059 0.000 1.232 394 L CA -0.368 54.492 54.840 0.033 0.000 1.031 394 L CB 0.086 42.157 42.059 0.020 0.000 1.379 394 L HN 0.208 nan 8.230 nan 0.000 0.563 395 Y N 1.960 122.227 120.300 -0.055 0.000 2.360 395 Y HA 0.479 5.028 4.550 -0.002 0.000 0.337 395 Y C -1.740 174.134 175.900 -0.043 0.000 1.039 395 Y CA -1.954 56.106 58.100 -0.066 0.000 1.109 395 Y CB 1.515 39.910 38.460 -0.108 0.000 1.201 395 Y HN -0.067 nan 8.280 nan 0.000 0.458 396 P HA 0.165 nan 4.420 nan 0.000 0.268 396 P C 1.046 178.159 177.300 -0.312 0.000 1.329 396 P CA 0.091 62.693 63.100 -0.831 0.000 0.899 396 P CB 0.183 31.259 31.700 -1.041 0.000 1.378 397 R N 0.937 121.328 120.500 -0.183 0.000 2.140 397 R HA -0.127 4.212 4.340 -0.002 0.000 0.250 397 R C 0.346 176.599 176.300 -0.078 0.000 1.150 397 R CA 1.370 57.405 56.100 -0.108 0.000 0.966 397 R CB 0.044 30.297 30.300 -0.079 0.000 0.869 397 R HN 0.044 nan 8.270 nan 0.000 0.445 398 K N -1.669 118.699 120.400 -0.053 0.000 2.306 398 K HA 0.297 4.615 4.320 -0.002 0.000 0.236 398 K C 0.192 176.807 176.600 0.025 0.000 1.013 398 K CA -0.204 56.073 56.287 -0.016 0.000 0.857 398 K CB 1.292 33.791 32.500 -0.002 0.000 1.214 398 K HN 0.234 nan 8.250 nan 0.000 0.449 399 G N 1.027 109.845 108.800 0.029 0.000 2.225 399 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.267 399 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.267 399 G C 0.008 174.962 174.900 0.091 0.000 1.024 399 G CA 1.097 46.229 45.100 0.054 0.000 0.784 399 G HN 0.539 nan 8.290 nan 0.000 0.507 400 R N -0.588 119.935 120.500 0.039 0.000 2.560 400 R HA 0.394 4.733 4.340 -0.002 0.000 0.267 400 R C -0.218 176.086 176.300 0.006 0.000 1.150 400 R CA -1.110 55.011 56.100 0.037 0.000 0.997 400 R CB 0.645 30.943 30.300 -0.003 0.000 1.250 400 R HN 0.079 nan 8.270 nan 0.000 0.433 401 I N 4.388 124.977 120.570 0.032 0.000 2.311 401 I HA 0.375 4.544 4.170 -0.002 0.000 0.297 401 I C 0.085 176.240 176.117 0.064 0.000 1.131 401 I CA 0.069 61.388 61.300 0.032 0.000 1.289 401 I CB 0.290 38.302 38.000 0.021 0.000 1.446 401 I HN 0.669 nan 8.210 nan 0.000 0.524 402 A N 5.874 128.709 122.820 0.025 0.000 2.609 402 A HA 0.663 4.982 4.320 -0.002 0.000 0.291 402 A C -0.807 176.780 177.584 0.005 0.000 1.096 402 A CA -0.528 51.523 52.037 0.024 0.000 0.684 402 A CB 1.487 20.475 19.000 -0.021 0.000 1.282 402 A HN 0.208 nan 8.150 nan 0.000 0.412 403 V N 1.212 121.133 119.914 0.012 0.000 2.572 403 V HA 0.482 4.601 4.120 -0.002 0.000 0.291 403 V C 1.504 177.586 176.094 -0.020 0.000 1.039 403 V CA 1.838 64.141 62.300 0.005 0.000 1.055 403 V CB 0.395 32.230 31.823 0.020 0.000 0.969 403 V HN 2.283 nan 8.190 nan 0.000 0.482 404 G N 3.979 112.763 108.800 -0.026 0.000 2.254 404 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.225 404 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.225 404 G C 0.454 175.321 174.900 -0.055 0.000 1.003 404 G CA 0.168 45.244 45.100 -0.039 0.000 0.622 404 G HN 0.709 nan 8.290 nan 0.000 0.507 405 S N 1.121 116.785 115.700 -0.060 0.000 2.632 405 S HA 0.520 4.989 4.470 -0.002 0.000 0.267 405 S C -0.107 174.459 174.600 -0.056 0.000 1.276 405 S CA -0.509 57.648 58.200 -0.071 0.000 0.998 405 S CB 1.052 64.203 63.200 -0.081 0.000 0.953 405 S HN 0.335 nan 8.310 nan 0.000 0.547 406 D N 1.516 121.883 120.400 -0.054 0.000 2.414 406 D HA 0.277 4.916 4.640 -0.002 0.000 0.242 406 D C -0.004 176.271 176.300 -0.040 0.000 1.129 406 D CA 0.057 54.030 54.000 -0.045 0.000 0.885 406 D CB 0.643 41.419 40.800 -0.040 0.000 1.198 406 D HN 0.562 nan 8.370 nan 0.000 0.437 407 A N 2.766 125.560 122.820 -0.043 0.000 3.048 407 A HA 0.129 4.447 4.320 -0.002 0.000 0.264 407 A C -0.495 177.073 177.584 -0.027 0.000 1.796 407 A CA -0.195 51.816 52.037 -0.044 0.000 1.445 407 A CB -0.346 18.615 19.000 -0.064 0.000 1.074 407 A HN 0.246 nan 8.150 nan 0.000 0.621 408 D N 0.886 121.274 120.400 -0.019 0.000 2.454 408 D HA 0.614 5.253 4.640 -0.002 0.000 0.247 408 D C -0.920 175.378 176.300 -0.003 0.000 1.129 408 D CA 0.155 54.151 54.000 -0.006 0.000 0.877 408 D CB 1.251 42.047 40.800 -0.005 0.000 1.082 408 D HN 0.218 nan 8.370 nan 0.000 0.537 409 L N 1.528 122.754 121.223 0.006 0.000 2.434 409 L HA 0.596 4.935 4.340 -0.002 0.000 0.260 409 L C -1.073 175.817 176.870 0.034 0.000 0.983 409 L CA -0.943 53.903 54.840 0.010 0.000 0.820 409 L CB 2.503 44.562 42.059 -0.000 0.000 1.361 409 L HN 0.066 nan 8.230 nan 0.000 0.410 410 V N 3.034 122.978 119.914 0.050 0.000 2.638 410 V HA 0.494 4.613 4.120 -0.002 0.000 0.306 410 V C -0.287 175.874 176.094 0.111 0.000 1.052 410 V CA -0.574 61.789 62.300 0.104 0.000 0.885 410 V CB 1.999 33.931 31.823 0.182 0.000 0.999 410 V HN 0.507 nan 8.190 nan 0.000 0.424 411 I N 4.652 125.282 120.570 0.101 0.000 2.322 411 I HA 0.200 4.368 4.170 -0.002 0.000 0.292 411 I C -0.159 176.034 176.117 0.127 0.000 1.060 411 I CA 0.117 61.469 61.300 0.087 0.000 1.309 411 I CB 0.483 38.510 38.000 0.045 0.000 1.415 411 I HN 0.632 nan 8.210 nan 0.000 0.492 412 W N 6.855 128.081 121.300 -0.123 0.000 2.449 412 W HA 0.238 4.897 4.660 -0.002 0.000 0.331 412 W C -0.690 175.691 176.519 -0.231 0.000 1.119 412 W CA -0.377 56.843 57.345 -0.208 0.000 1.240 412 W CB 1.677 30.947 29.460 -0.318 0.000 1.251 412 W HN 0.364 nan 8.180 nan 0.000 0.576 413 D N 5.977 125.901 120.400 -0.792 0.000 2.461 413 D HA 0.225 4.864 4.640 -0.002 0.000 0.240 413 D C -1.675 174.197 176.300 -0.714 0.000 1.094 413 D CA -2.230 51.432 54.000 -0.564 0.000 0.868 413 D CB 1.877 42.413 40.800 -0.441 0.000 1.062 413 D HN 0.045 nan 8.370 nan 0.000 0.530 414 P HA 0.156 nan 4.420 nan 0.000 0.255 414 P C 0.169 177.518 177.300 0.082 0.000 1.248 414 P CA 0.228 63.204 63.100 -0.206 0.000 0.807 414 P CB 1.104 32.861 31.700 0.095 0.000 1.150 415 D N -0.980 119.402 120.400 -0.030 0.000 2.597 415 D HA 0.060 4.698 4.640 -0.002 0.000 0.261 415 D C 0.630 176.917 176.300 -0.023 0.000 1.023 415 D CA 0.480 54.489 54.000 0.015 0.000 0.927 415 D CB -0.198 40.607 40.800 0.009 0.000 1.168 415 D HN -0.019 nan 8.370 nan 0.000 0.491 416 S N 0.491 116.139 115.700 -0.086 0.000 2.568 416 S HA 0.197 4.666 4.470 -0.002 0.000 0.282 416 S C 0.121 174.681 174.600 -0.067 0.000 1.338 416 S CA -0.155 57.994 58.200 -0.085 0.000 1.045 416 S CB 1.239 64.365 63.200 -0.125 0.000 0.873 416 S HN -0.124 nan 8.310 nan 0.000 0.516 417 V N 4.277 124.166 119.914 -0.042 0.000 2.555 417 V HA 0.515 4.633 4.120 -0.002 0.000 0.302 417 V C -0.127 175.948 176.094 -0.030 0.000 1.038 417 V CA -0.616 61.671 62.300 -0.023 0.000 0.887 417 V CB 1.898 33.721 31.823 -0.000 0.000 0.991 417 V HN 0.775 nan 8.190 nan 0.000 0.434 418 K N 1.514 121.899 120.400 -0.025 0.000 2.443 418 K HA 0.669 4.987 4.320 -0.002 0.000 0.251 418 K C -0.760 175.841 176.600 0.002 0.000 0.972 418 K CA -0.795 55.480 56.287 -0.019 0.000 0.833 418 K CB 2.306 34.787 32.500 -0.032 0.000 1.317 418 K HN 0.658 nan 8.250 nan 0.000 0.441 419 T N 1.290 115.847 114.554 0.006 0.000 2.913 419 T HA 0.396 4.745 4.350 -0.002 0.000 0.287 419 T C 0.370 175.088 174.700 0.030 0.000 1.008 419 T CA -0.507 61.606 62.100 0.021 0.000 1.067 419 T CB 0.519 69.397 68.868 0.016 0.000 0.996 419 T HN 0.292 nan 8.240 nan 0.000 0.513 420 I N 1.958 122.562 120.570 0.057 0.000 2.353 420 I HA 0.502 4.670 4.170 -0.002 0.000 0.293 420 I C 0.380 176.537 176.117 0.065 0.000 0.992 420 I CA -0.208 61.144 61.300 0.087 0.000 1.268 420 I CB 1.498 39.595 38.000 0.161 0.000 1.387 420 I HN 0.511 nan 8.210 nan 0.000 0.478 421 S N 3.217 118.930 115.700 0.022 0.000 2.533 421 S HA 0.546 5.015 4.470 -0.002 0.000 0.271 421 S C 0.538 174.988 174.600 -0.249 0.000 1.143 421 S CA -0.079 58.079 58.200 -0.070 0.000 0.891 421 S CB 1.767 64.928 63.200 -0.065 0.000 1.105 421 S HN 0.716 nan 8.310 nan 0.000 0.468 422 A N 3.917 126.490 122.820 -0.411 0.000 1.908 422 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 422 A C 1.732 178.963 177.584 -0.589 0.000 1.181 422 A CA 2.100 53.598 52.037 -0.898 0.000 0.627 422 A CB -0.743 17.919 19.000 -0.563 0.000 0.818 422 A HN 0.912 nan 8.150 nan 0.000 0.445 423 K N -1.325 118.901 120.400 -0.290 0.000 2.360 423 K HA -0.038 4.281 4.320 -0.002 0.000 0.201 423 K C 1.248 177.779 176.600 -0.115 0.000 1.046 423 K CA 1.706 57.894 56.287 -0.165 0.000 0.945 423 K CB -0.365 32.071 32.500 -0.107 0.000 0.750 423 K HN 0.304 nan 8.250 nan 0.000 0.464 424 T N 0.319 114.798 114.554 -0.127 0.000 2.978 424 T HA -0.006 4.343 4.350 -0.002 0.000 0.248 424 T C 0.221 174.946 174.700 0.041 0.000 1.018 424 T CA -0.256 61.820 62.100 -0.040 0.000 1.026 424 T CB -0.149 68.702 68.868 -0.029 0.000 1.032 424 T HN 0.543 nan 8.240 nan 0.000 0.485 425 H N 1.259 120.327 119.070 -0.003 0.000 2.790 425 H HA 0.253 4.807 4.556 -0.002 0.000 0.358 425 H C -0.094 175.228 175.328 -0.010 0.000 1.103 425 H CA -0.536 55.516 56.048 0.007 0.000 1.426 425 H CB 0.400 30.178 29.762 0.028 0.000 1.424 425 H HN -0.075 nan 8.280 nan 0.000 0.599 426 N N 2.287 121.044 118.700 0.096 0.000 2.652 426 N HA -0.040 4.699 4.740 -0.002 0.000 0.259 426 N C -0.365 175.060 175.510 -0.142 0.000 1.240 426 N CA 0.217 53.250 53.050 -0.028 0.000 0.951 426 N CB 0.351 38.794 38.487 -0.073 0.000 1.281 426 N HN 0.567 nan 8.380 nan 0.000 0.507 427 S N -1.041 114.507 115.700 -0.252 0.000 2.671 427 S HA 0.365 4.834 4.470 -0.002 0.000 0.299 427 S C 0.985 175.503 174.600 -0.137 0.000 1.116 427 S CA -0.624 57.386 58.200 -0.317 0.000 0.912 427 S CB 1.334 64.175 63.200 -0.599 0.000 1.130 427 S HN 0.149 nan 8.310 nan 0.000 0.501 428 S N 1.096 116.748 115.700 -0.080 0.000 2.593 428 S HA 0.239 4.708 4.470 -0.002 0.000 0.217 428 S C 0.364 174.997 174.600 0.056 0.000 0.966 428 S CA -0.200 58.003 58.200 0.005 0.000 0.914 428 S CB -0.575 62.618 63.200 -0.011 0.000 0.776 428 S HN 0.494 nan 8.310 nan 0.000 0.523 429 L N 2.180 123.441 121.223 0.063 0.000 2.453 429 L HA 0.295 4.634 4.340 -0.002 0.000 0.261 429 L C 1.247 178.221 176.870 0.174 0.000 1.179 429 L CA 0.325 55.236 54.840 0.118 0.000 0.813 429 L CB 0.457 42.562 42.059 0.076 0.000 1.110 429 L HN -0.027 nan 8.230 nan 0.000 0.466 430 E N 0.590 120.815 120.200 0.042 0.000 2.140 430 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 430 E C -0.683 175.640 176.600 -0.461 0.000 0.973 430 E CA 0.939 57.226 56.400 -0.189 0.000 0.829 430 E CB -0.092 29.474 29.700 -0.223 0.000 0.781 430 E HN 0.400 nan 8.360 nan 0.000 0.466 431 Y N 0.255 120.583 120.300 0.046 0.000 2.376 431 Y HA 0.415 4.963 4.550 -0.002 0.000 0.325 431 Y C 0.026 175.937 175.900 0.020 0.000 1.199 431 Y CA -0.855 57.246 58.100 0.001 0.000 1.206 431 Y CB 1.160 39.606 38.460 -0.023 0.000 1.229 431 Y HN -0.177 nan 8.280 nan 0.000 0.480 432 N N 1.961 120.706 118.700 0.075 0.000 2.454 432 N HA 0.256 4.995 4.740 -0.002 0.000 0.291 432 N C 0.358 175.739 175.510 -0.215 0.000 1.079 432 N CA -0.462 52.575 53.050 -0.022 0.000 0.893 432 N CB 0.918 39.457 38.487 0.087 0.000 1.512 432 N HN 0.734 nan 8.380 nan 0.000 0.497 433 I N 0.001 120.216 120.570 -0.591 0.000 2.916 433 I HA 0.023 4.192 4.170 -0.002 0.000 0.267 433 I C -0.065 175.745 176.117 -0.511 0.000 1.263 433 I CA 0.893 61.627 61.300 -0.944 0.000 1.471 433 I CB -0.271 36.848 38.000 -1.469 0.000 1.089 433 I HN 0.341 nan 8.210 nan 0.000 0.468 434 F N 1.399 121.315 119.950 -0.056 0.000 2.693 434 F HA 0.320 4.846 4.527 -0.002 0.000 0.303 434 F C 1.015 176.831 175.800 0.027 0.000 1.097 434 F CA -1.110 56.902 58.000 0.021 0.000 1.330 434 F CB -0.958 38.067 39.000 0.043 0.000 1.067 434 F HN 0.036 nan 8.300 nan 0.000 0.565 435 E N 0.997 121.271 120.200 0.122 0.000 2.652 435 E HA 0.261 4.610 4.350 -0.002 0.000 0.255 435 E C 1.395 178.047 176.600 0.087 0.000 0.952 435 E CA 1.130 57.578 56.400 0.080 0.000 0.947 435 E CB -0.051 29.676 29.700 0.046 0.000 0.912 435 E HN 0.515 nan 8.360 nan 0.000 0.489 436 G N 3.735 112.578 108.800 0.072 0.000 2.159 436 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.256 436 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.256 436 G C 0.327 175.273 174.900 0.076 0.000 0.977 436 G CA 0.258 45.396 45.100 0.063 0.000 0.652 436 G HN 0.633 nan 8.290 nan 0.000 0.531 437 M N 1.630 121.290 119.600 0.101 0.000 2.188 437 M HA 0.454 4.933 4.480 -0.002 0.000 0.354 437 M C -0.054 176.284 176.300 0.064 0.000 1.342 437 M CA -0.073 55.284 55.300 0.095 0.000 1.117 437 M CB 0.397 33.067 32.600 0.117 0.000 1.670 437 M HN 0.070 nan 8.290 nan 0.000 0.466 438 E N 5.007 125.238 120.200 0.052 0.000 2.052 438 E HA 0.194 4.543 4.350 -0.002 0.000 0.283 438 E C -1.389 175.233 176.600 0.038 0.000 1.071 438 E CA -0.093 56.330 56.400 0.038 0.000 0.851 438 E CB 1.170 30.890 29.700 0.033 0.000 1.066 438 E HN 0.720 nan 8.360 nan 0.000 0.396 439 C N 4.351 123.671 119.300 0.033 0.000 2.408 439 C HA 0.477 4.936 4.460 -0.002 0.000 0.321 439 C C -0.026 174.994 174.990 0.049 0.000 1.245 439 C CA -0.673 58.370 59.018 0.042 0.000 1.523 439 C CB 0.694 28.452 27.740 0.031 0.000 2.178 439 C HN 0.758 nan 8.230 nan 0.000 0.488 440 R N 3.082 123.641 120.500 0.098 0.000 2.393 440 R HA 0.616 4.954 4.340 -0.002 0.000 0.310 440 R C -0.026 176.404 176.300 0.217 0.000 0.968 440 R CA 0.841 57.016 56.100 0.126 0.000 0.867 440 R CB 1.118 31.512 30.300 0.156 0.000 1.124 440 R HN 1.388 nan 8.270 nan 0.000 0.450 441 G N 1.974 110.762 108.800 -0.019 0.000 3.067 441 G HA2 0.023 3.981 3.960 -0.002 0.000 0.686 441 G HA3 0.023 3.981 3.960 -0.002 0.000 0.686 441 G C -1.150 173.382 174.900 -0.613 0.000 1.119 441 G CA -0.348 44.534 45.100 -0.364 0.000 0.790 441 G HN 0.910 nan 8.290 nan 0.000 0.605 442 S N 2.018 116.937 115.700 -1.302 0.000 2.543 442 S HA 0.857 5.326 4.470 -0.002 0.000 0.274 442 S C -3.323 170.477 174.600 -1.333 0.000 1.149 442 S CA -1.259 56.286 58.200 -1.091 0.000 0.866 442 S CB 2.915 65.821 63.200 -0.490 0.000 1.111 442 S HN 0.596 nan 8.310 nan 0.000 0.457 443 P HA 0.300 nan 4.420 nan 0.000 0.268 443 P C 0.160 177.330 177.300 -0.217 0.000 1.204 443 P CA -0.418 62.516 63.100 -0.276 0.000 0.768 443 P CB 0.556 32.274 31.700 0.029 0.000 0.842 444 L N 2.608 123.751 121.223 -0.132 0.000 2.262 444 L HA 0.166 4.505 4.340 -0.002 0.000 0.197 444 L C 0.230 177.085 176.870 -0.025 0.000 1.073 444 L CA 0.769 55.555 54.840 -0.090 0.000 0.800 444 L CB 0.406 42.420 42.059 -0.075 0.000 0.987 444 L HN 0.102 nan 8.230 nan 0.000 0.470 445 V N 0.069 119.989 119.914 0.011 0.000 2.686 445 V HA 0.416 4.534 4.120 -0.002 0.000 0.306 445 V C -0.695 175.430 176.094 0.052 0.000 1.065 445 V CA -0.712 61.607 62.300 0.032 0.000 0.894 445 V CB 2.247 34.091 31.823 0.035 0.000 1.004 445 V HN -0.240 nan 8.190 nan 0.000 0.424 446 V N 5.642 125.587 119.914 0.052 0.000 2.604 446 V HA 0.598 4.716 4.120 -0.002 0.000 0.305 446 V C -0.515 175.607 176.094 0.046 0.000 1.043 446 V CA -0.472 61.863 62.300 0.058 0.000 0.888 446 V CB 2.054 33.913 31.823 0.061 0.000 0.995 446 V HN 0.720 nan 8.190 nan 0.000 0.429 447 I N 2.993 123.586 120.570 0.037 0.000 2.465 447 I HA 0.531 4.700 4.170 -0.002 0.000 0.291 447 I C -0.183 175.947 176.117 0.020 0.000 1.014 447 I CA -0.126 61.189 61.300 0.025 0.000 1.093 447 I CB 2.162 40.169 38.000 0.011 0.000 1.267 447 I HN 0.597 nan 8.210 nan 0.000 0.431 448 S N 4.803 120.515 115.700 0.020 0.000 2.502 448 S HA 0.341 4.810 4.470 -0.002 0.000 0.304 448 S C -0.170 174.436 174.600 0.011 0.000 1.097 448 S CA -0.258 57.954 58.200 0.019 0.000 1.045 448 S CB 0.956 64.173 63.200 0.029 0.000 1.019 448 S HN 0.714 nan 8.310 nan 0.000 0.481 449 Q N 2.416 122.217 119.800 0.003 0.000 2.461 449 Q HA -0.220 4.119 4.340 -0.002 0.000 0.273 449 Q C 0.820 176.809 176.000 -0.019 0.000 1.163 449 Q CA 0.842 56.642 55.803 -0.006 0.000 0.929 449 Q CB -1.939 26.803 28.738 0.007 0.000 1.334 449 Q HN 1.593 nan 8.270 nan 0.000 0.499 450 G N -0.083 108.701 108.800 -0.028 0.000 2.179 450 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.257 450 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.257 450 G C -0.128 174.752 174.900 -0.032 0.000 1.010 450 G CA 0.852 45.925 45.100 -0.046 0.000 0.736 450 G HN 0.269 nan 8.290 nan 0.000 0.513 451 K N -0.303 120.091 120.400 -0.011 0.000 2.426 451 K HA 0.525 4.844 4.320 -0.002 0.000 0.254 451 K C 0.377 176.986 176.600 0.015 0.000 0.936 451 K CA -1.101 55.185 56.287 -0.001 0.000 0.801 451 K CB 1.565 34.068 32.500 0.006 0.000 1.139 451 K HN 0.169 nan 8.250 nan 0.000 0.424 452 I N 3.825 124.405 120.570 0.016 0.000 2.769 452 I HA -0.144 4.025 4.170 -0.002 0.000 0.285 452 I C 1.435 177.602 176.117 0.082 0.000 1.173 452 I CA 0.191 61.516 61.300 0.041 0.000 1.389 452 I CB 0.159 38.181 38.000 0.035 0.000 1.404 452 I HN 0.480 nan 8.210 nan 0.000 0.544 453 V N 4.322 124.288 119.914 0.087 0.000 3.379 453 V HA 0.316 4.434 4.120 -0.002 0.000 0.249 453 V C 0.210 176.365 176.094 0.102 0.000 1.184 453 V CA 0.094 62.457 62.300 0.105 0.000 1.106 453 V CB 0.175 32.032 31.823 0.057 0.000 0.826 453 V HN 0.529 nan 8.190 nan 0.000 0.465 454 L N 0.925 122.195 121.223 0.077 0.000 2.410 454 L HA 0.807 5.145 4.340 -0.002 0.000 0.270 454 L C -0.934 175.972 176.870 0.059 0.000 0.983 454 L CA -0.154 54.707 54.840 0.035 0.000 0.822 454 L CB 1.866 43.929 42.059 0.006 0.000 1.285 454 L HN 0.400 nan 8.230 nan 0.000 0.409 455 E N 2.729 122.961 120.200 0.053 0.000 2.388 455 E HA 0.201 4.550 4.350 -0.002 0.000 0.280 455 E C -1.186 175.434 176.600 0.033 0.000 1.019 455 E CA -0.501 55.934 56.400 0.059 0.000 0.806 455 E CB 1.506 31.269 29.700 0.105 0.000 1.246 455 E HN 0.760 nan 8.360 nan 0.000 0.443 456 D N 2.215 122.625 120.400 0.017 0.000 2.713 456 D HA -0.253 4.386 4.640 -0.002 0.000 0.231 456 D C 0.794 177.084 176.300 -0.017 0.000 1.173 456 D CA 1.832 55.834 54.000 0.003 0.000 0.628 456 D CB -1.222 39.592 40.800 0.023 0.000 1.033 456 D HN 0.938 nan 8.370 nan 0.000 0.419 457 G N -1.288 107.491 108.800 -0.036 0.000 2.212 457 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.266 457 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.266 457 G C 0.510 175.362 174.900 -0.080 0.000 0.978 457 G CA 0.748 45.816 45.100 -0.054 0.000 0.632 457 G HN 0.512 nan 8.290 nan 0.000 0.537 458 T N 1.623 116.113 114.554 -0.106 0.000 2.806 458 T HA 0.625 4.974 4.350 -0.002 0.000 0.290 458 T C 0.043 174.514 174.700 -0.382 0.000 0.966 458 T CA -0.305 61.656 62.100 -0.232 0.000 1.060 458 T CB 1.969 70.692 68.868 -0.242 0.000 0.927 458 T HN 0.271 nan 8.240 nan 0.000 0.485 459 L N 3.838 124.840 121.223 -0.369 0.000 2.275 459 L HA 0.383 4.722 4.340 -0.002 0.000 0.288 459 L C 0.066 176.683 176.870 -0.422 0.000 1.046 459 L CA -0.274 54.381 54.840 -0.309 0.000 0.805 459 L CB 0.394 42.358 42.059 -0.159 0.000 1.193 459 L HN 0.725 nan 8.230 nan 0.000 0.426 460 H N 1.939 121.013 119.070 0.007 0.000 2.423 460 H HA 0.474 5.029 4.556 -0.002 0.000 0.237 460 H C -0.526 174.816 175.328 0.024 0.000 1.391 460 H CA -0.792 55.268 56.048 0.019 0.000 1.453 460 H CB 0.748 30.519 29.762 0.016 0.000 1.484 460 H HN 0.405 nan 8.280 nan 0.000 0.505 461 V N -0.140 119.841 119.914 0.111 0.000 2.612 461 V HA 0.624 4.743 4.120 -0.002 0.000 0.301 461 V C 0.219 176.398 176.094 0.143 0.000 1.046 461 V CA -0.616 61.739 62.300 0.092 0.000 0.946 461 V CB 2.009 33.838 31.823 0.011 0.000 1.003 461 V HN 0.463 nan 8.190 nan 0.000 0.459 462 T N 3.296 117.924 114.554 0.123 0.000 2.821 462 T HA 0.309 4.658 4.350 -0.002 0.000 0.307 462 T C -0.105 174.685 174.700 0.150 0.000 1.034 462 T CA -0.135 62.038 62.100 0.121 0.000 0.953 462 T CB 0.572 69.485 68.868 0.075 0.000 0.968 462 T HN 1.005 nan 8.240 nan 0.000 0.462 463 E N 2.166 122.492 120.200 0.210 0.000 2.694 463 E HA 0.165 4.514 4.350 -0.002 0.000 0.250 463 E C 1.282 177.940 176.600 0.097 0.000 0.963 463 E CA 1.091 57.619 56.400 0.215 0.000 0.949 463 E CB -0.271 29.431 29.700 0.004 0.000 0.911 463 E HN 1.009 nan 8.360 nan 0.000 0.500 464 G N 3.101 111.958 108.800 0.095 0.000 2.176 464 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.253 464 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.253 464 G C 0.787 175.724 174.900 0.062 0.000 0.979 464 G CA 0.601 45.732 45.100 0.052 0.000 0.641 464 G HN 0.732 nan 8.290 nan 0.000 0.530 465 S N -0.207 115.536 115.700 0.072 0.000 2.527 465 S HA 0.433 4.902 4.470 -0.002 0.000 0.222 465 S C 1.505 176.155 174.600 0.083 0.000 0.985 465 S CA 0.866 59.107 58.200 0.067 0.000 0.921 465 S CB 0.318 63.554 63.200 0.061 0.000 0.772 465 S HN 1.623 nan 8.310 nan 0.000 0.529 466 G N 1.581 110.446 108.800 0.108 0.000 2.432 466 G HA2 0.482 4.440 3.960 -0.002 0.000 0.257 466 G HA3 0.482 4.440 3.960 -0.002 0.000 0.257 466 G C -0.332 174.704 174.900 0.226 0.000 1.238 466 G CA -0.885 44.312 45.100 0.162 0.000 0.838 466 G HN 0.406 nan 8.290 nan 0.000 0.547 467 R N 0.277 120.884 120.500 0.179 0.000 2.598 467 R HA 0.263 4.602 4.340 -0.002 0.000 0.279 467 R C -1.011 175.291 176.300 0.004 0.000 0.984 467 R CA -0.840 55.336 56.100 0.127 0.000 0.999 467 R CB 1.538 31.863 30.300 0.042 0.000 1.114 467 R HN 0.598 nan 8.270 nan 0.000 0.493 468 Y N 2.996 123.132 120.300 -0.273 0.000 2.402 468 Y HA 0.138 4.687 4.550 -0.002 0.000 0.333 468 Y C -0.414 175.288 175.900 -0.329 0.000 1.076 468 Y CA -0.331 57.374 58.100 -0.659 0.000 1.299 468 Y CB 0.582 38.747 38.460 -0.492 0.000 1.197 468 Y HN 0.360 nan 8.280 nan 0.000 0.517 469 I N 9.630 129.677 120.570 -0.872 0.000 2.312 469 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 469 I C -2.391 173.267 176.117 -0.765 0.000 1.008 469 I CA -2.532 58.417 61.300 -0.586 0.000 1.226 469 I CB 1.032 38.814 38.000 -0.364 0.000 1.371 469 I HN 0.520 nan 8.210 nan 0.000 0.468 470 P HA 0.291 nan 4.420 nan 0.000 0.276 470 P C -0.646 176.523 177.300 -0.218 0.000 1.230 470 P CA -0.312 62.606 63.100 -0.302 0.000 0.776 470 P CB 0.565 32.206 31.700 -0.097 0.000 0.888 471 R N 2.635 123.029 120.500 -0.177 0.000 2.310 471 R HA 0.347 4.685 4.340 -0.002 0.000 0.324 471 R C 0.066 176.331 176.300 -0.058 0.000 0.955 471 R CA -0.736 55.298 56.100 -0.110 0.000 0.830 471 R CB 1.586 31.808 30.300 -0.130 0.000 1.154 471 R HN 0.395 nan 8.270 nan 0.000 0.458 472 K N 3.836 124.219 120.400 -0.029 0.000 2.118 472 K HA 0.307 4.626 4.320 -0.002 0.000 0.264 472 K C -2.090 174.505 176.600 -0.008 0.000 1.000 472 K CA -1.680 54.602 56.287 -0.010 0.000 0.929 472 K CB 0.883 33.389 32.500 0.010 0.000 1.021 472 K HN 0.282 nan 8.250 nan 0.000 0.463 473 P HA 0.100 nan 4.420 nan 0.000 0.277 473 P C -0.561 176.692 177.300 -0.080 0.000 1.271 473 P CA -0.333 62.671 63.100 -0.161 0.000 0.795 473 P CB 0.194 31.733 31.700 -0.269 0.000 1.101 474 F N -3.381 116.364 119.950 -0.342 0.000 2.969 474 F HA -0.149 4.376 4.527 -0.002 0.000 0.273 474 F C -1.532 174.232 175.800 -0.059 0.000 0.986 474 F CA -0.073 57.653 58.000 -0.457 0.000 0.926 474 F CB -2.691 36.099 39.000 -0.349 0.000 0.887 474 F HN 0.263 nan 8.300 nan 0.000 0.816 475 P HA -0.004 nan 4.420 nan 0.000 0.265 475 P C 0.759 178.229 177.300 0.284 0.000 1.193 475 P CA 0.163 63.390 63.100 0.212 0.000 0.765 475 P CB 0.901 32.707 31.700 0.177 0.000 0.823 476 D N 1.711 122.250 120.400 0.232 0.000 2.149 476 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 476 D C 1.456 177.895 176.300 0.232 0.000 0.990 476 D CA 1.201 55.332 54.000 0.218 0.000 0.839 476 D CB -0.485 40.417 40.800 0.171 0.000 0.948 476 D HN 0.366 nan 8.370 nan 0.000 0.460 477 F N 1.147 121.141 119.950 0.075 0.000 2.202 477 F HA -0.186 4.340 4.527 -0.002 0.000 0.301 477 F C 2.055 177.903 175.800 0.079 0.000 1.082 477 F CA 0.949 58.974 58.000 0.042 0.000 1.313 477 F CB 0.069 39.056 39.000 -0.021 0.000 1.024 477 F HN -0.213 nan 8.300 nan 0.000 0.495 478 V N -2.108 117.876 119.914 0.116 0.000 2.922 478 V HA -0.131 3.988 4.120 -0.002 0.000 0.242 478 V C 1.364 177.431 176.094 -0.045 0.000 1.094 478 V CA 1.041 63.351 62.300 0.017 0.000 1.106 478 V CB -0.495 31.368 31.823 0.067 0.000 0.799 478 V HN 0.233 nan 8.190 nan 0.000 0.474 479 Y N 0.103 120.454 120.300 0.084 0.000 2.478 479 Y HA 0.177 4.726 4.550 -0.002 0.000 0.261 479 Y C 2.242 178.194 175.900 0.087 0.000 1.127 479 Y CA 0.351 58.523 58.100 0.119 0.000 1.288 479 Y CB 0.216 38.817 38.460 0.234 0.000 1.084 479 Y HN 0.112 nan 8.280 nan 0.000 0.530 480 K N 0.120 120.621 120.400 0.167 0.000 2.026 480 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 480 K C 2.076 178.702 176.600 0.044 0.000 1.048 480 K CA 1.399 57.743 56.287 0.095 0.000 0.929 480 K CB -0.056 32.483 32.500 0.067 0.000 0.713 480 K HN 0.225 nan 8.250 nan 0.000 0.439 481 R N 0.640 121.138 120.500 -0.003 0.000 2.103 481 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 481 R C 2.351 178.633 176.300 -0.030 0.000 1.132 481 R CA 1.855 57.932 56.100 -0.039 0.000 0.925 481 R CB -0.621 29.624 30.300 -0.091 0.000 0.842 481 R HN 0.113 nan 8.270 nan 0.000 0.430 482 I N 1.187 121.723 120.570 -0.057 0.000 2.145 482 I HA -0.386 3.783 4.170 -0.002 0.000 0.244 482 I C 2.262 178.411 176.117 0.054 0.000 1.075 482 I CA 1.744 63.017 61.300 -0.046 0.000 1.332 482 I CB -0.193 37.685 38.000 -0.203 0.000 1.033 482 I HN 0.161 nan 8.210 nan 0.000 0.410 483 K N 0.282 120.754 120.400 0.121 0.000 2.032 483 K HA -0.172 4.146 4.320 -0.002 0.000 0.209 483 K C 2.203 178.833 176.600 0.050 0.000 1.048 483 K CA 1.670 58.021 56.287 0.107 0.000 0.927 483 K CB -0.390 32.169 32.500 0.098 0.000 0.712 483 K HN 0.383 nan 8.250 nan 0.000 0.441 484 A N 1.354 124.194 122.820 0.032 0.000 1.969 484 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 484 A C 1.912 179.500 177.584 0.007 0.000 1.169 484 A CA 1.150 53.195 52.037 0.014 0.000 0.635 484 A CB -0.319 18.684 19.000 0.006 0.000 0.810 484 A HN 0.209 nan 8.150 nan 0.000 0.445 485 R N -0.119 120.383 120.500 0.003 0.000 2.235 485 R HA 0.017 4.356 4.340 -0.002 0.000 0.213 485 R C 1.903 178.208 176.300 0.008 0.000 1.059 485 R CA 1.102 57.200 56.100 -0.003 0.000 0.997 485 R CB -0.180 30.109 30.300 -0.017 0.000 0.884 485 R HN 0.433 nan 8.270 nan 0.000 0.462 486 S N 0.471 116.185 115.700 0.023 0.000 2.461 486 S HA 0.027 4.496 4.470 -0.002 0.000 0.228 486 S C 1.560 176.173 174.600 0.022 0.000 1.005 486 S CA 0.632 58.850 58.200 0.030 0.000 0.942 486 S CB 0.109 63.340 63.200 0.052 0.000 0.776 486 S HN 0.328 nan 8.310 nan 0.000 0.514 487 R N 0.414 120.923 120.500 0.016 0.000 2.200 487 R HA 0.210 4.549 4.340 -0.002 0.000 0.208 487 R C 0.438 176.743 176.300 0.008 0.000 1.033 487 R CA 0.221 56.328 56.100 0.011 0.000 1.000 487 R CB -0.276 30.029 30.300 0.008 0.000 0.906 487 R HN 0.321 nan 8.270 nan 0.000 0.462 488 L N 0.463 121.690 121.223 0.007 0.000 2.475 488 L HA 0.172 4.511 4.340 -0.002 0.000 0.250 488 L C 1.134 178.008 176.870 0.007 0.000 1.224 488 L CA -0.483 54.360 54.840 0.004 0.000 0.821 488 L CB 0.119 42.179 42.059 0.001 0.000 1.141 488 L HN 0.074 nan 8.230 nan 0.000 0.494 489 A N 0.460 123.283 122.820 0.005 0.000 2.311 489 A HA 0.321 4.640 4.320 -0.002 0.000 0.272 489 A C -0.133 177.456 177.584 0.008 0.000 1.438 489 A CA 0.315 52.357 52.037 0.007 0.000 0.819 489 A CB 0.376 19.379 19.000 0.005 0.000 1.336 489 A HN 0.718 nan 8.150 nan 0.000 0.528 490 E N 0.000 120.206 120.200 0.009 0.000 2.725 490 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 490 E CA 0.000 56.407 56.400 0.012 0.000 0.976 490 E CB 0.000 29.709 29.700 0.016 0.000 0.812 490 E HN 0.000 nan 8.360 nan 0.000 0.440