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 3mbj_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXYANKVKKI AAVHDLSGXG RVSLTVVIPI LSSXGFQVCP LPTAVLSNHT DATA SEQUENCE QYPGFSFLDL TDEXPKIIAE WKKLEVQFDA IYTGYLGSPR QIQIVSDFIK DATA SEQUENCE DFRQPDSLIV ADPVLGDNGR LYTNFDXEXV KEXRHLITKA DVITPNLTEL DATA SEQUENCE FYLLDEPYKA DSTDEELKEY LRLLSDKGPQ VVIITSVPVH XXXHKTSVYA DATA SEQUENCE YNRQGNRYWK VTCPYLPAHY PGTGDTFTSV ITGSLXQGDS LPXALDRATQ DATA SEQUENCE FILQGIRATF GYEYDNREGI LLEKVLHNLD XPIQXASYEL I 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.817 174.900 -0.138 0.000 0.946 0 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 3 A N 1.283 124.188 122.820 0.143 0.000 2.483 3 A HA 0.303 4.624 4.320 0.001 0.000 0.238 3 A C -0.175 177.447 177.584 0.063 0.000 1.070 3 A CA -0.439 51.639 52.037 0.068 0.000 0.770 3 A CB -0.064 18.967 19.000 0.051 0.000 1.008 3 A HN 0.603 nan 8.150 nan 0.000 0.497 4 N N 1.515 120.236 118.700 0.035 0.000 2.447 4 N HA 0.041 4.782 4.740 0.001 0.000 0.263 4 N C 0.714 176.243 175.510 0.032 0.000 1.226 4 N CA -0.036 53.032 53.050 0.032 0.000 0.906 4 N CB 0.948 39.454 38.487 0.031 0.000 1.060 4 N HN 0.493 nan 8.380 nan 0.000 0.468 5 K N 0.728 121.140 120.400 0.020 0.000 2.243 5 K HA 0.117 4.438 4.320 0.001 0.000 0.201 5 K C 0.187 176.791 176.600 0.007 0.000 1.051 5 K CA 0.487 56.777 56.287 0.005 0.000 0.970 5 K CB 0.424 32.914 32.500 -0.015 0.000 0.755 5 K HN 0.241 nan 8.250 nan 0.000 0.465 6 V N 2.643 122.569 119.914 0.019 0.000 2.487 6 V HA 0.181 4.302 4.120 0.001 0.000 0.298 6 V C -0.114 176.036 176.094 0.093 0.000 1.028 6 V CA -1.063 61.256 62.300 0.031 0.000 0.860 6 V CB 1.886 33.713 31.823 0.007 0.000 0.991 6 V HN 0.056 nan 8.190 nan 0.000 0.427 7 K N 3.837 124.341 120.400 0.174 0.000 2.448 7 K HA 0.225 4.545 4.320 0.001 0.000 0.278 7 K C -0.281 176.456 176.600 0.229 0.000 1.009 7 K CA 0.126 56.545 56.287 0.219 0.000 0.995 7 K CB 0.580 33.260 32.500 0.300 0.000 0.917 7 K HN 0.523 nan 8.250 nan 0.000 0.481 8 K N 3.138 123.640 120.400 0.170 0.000 2.206 8 K HA 0.415 4.736 4.320 0.001 0.000 0.264 8 K C -0.390 176.361 176.600 0.251 0.000 0.967 8 K CA -0.462 55.949 56.287 0.206 0.000 0.844 8 K CB 1.227 33.837 32.500 0.183 0.000 1.099 8 K HN 0.404 nan 8.250 nan 0.000 0.441 9 I N 2.451 123.133 120.570 0.188 0.000 2.411 9 I HA 0.222 4.392 4.170 0.001 0.000 0.284 9 I C -0.158 175.933 176.117 -0.042 0.000 1.012 9 I CA -0.852 60.498 61.300 0.084 0.000 1.119 9 I CB 1.815 39.852 38.000 0.062 0.000 1.261 9 I HN 0.641 nan 8.210 nan 0.000 0.448 10 A N 5.386 128.003 122.820 -0.339 0.000 2.451 10 A HA 0.637 4.957 4.320 0.001 0.000 0.266 10 A C 0.346 177.873 177.584 -0.095 0.000 1.119 10 A CA -0.148 51.592 52.037 -0.494 0.000 0.786 10 A CB 0.106 18.604 19.000 -0.836 0.000 1.061 10 A HN 0.805 nan 8.150 nan 0.000 0.503 11 A N 3.256 126.062 122.820 -0.024 0.000 2.267 11 A HA 0.563 4.883 4.320 0.001 0.000 0.315 11 A C -0.408 177.196 177.584 0.033 0.000 1.297 11 A CA -0.425 51.646 52.037 0.057 0.000 0.865 11 A CB 0.577 19.625 19.000 0.080 0.000 1.165 11 A HN 0.976 nan 8.150 nan 0.000 0.513 12 V N 5.902 125.753 119.914 -0.105 0.000 2.270 12 V HA 0.374 4.495 4.120 0.001 0.000 0.263 12 V C -0.160 175.677 176.094 -0.428 0.000 1.066 12 V CA -0.071 62.103 62.300 -0.209 0.000 0.857 12 V CB -0.831 30.868 31.823 -0.206 0.000 1.099 12 V HN 0.903 nan 8.190 nan 0.000 0.476 13 H N 1.480 120.488 119.070 -0.104 0.000 3.008 13 H HA 0.351 4.908 4.556 0.002 0.000 0.354 13 H C -0.867 174.457 175.328 -0.007 0.000 1.252 13 H CA -0.906 55.109 56.048 -0.056 0.000 1.117 13 H CB 2.395 32.092 29.762 -0.108 0.000 1.857 13 H HN 0.714 nan 8.280 nan 0.000 0.547 14 D N 0.335 120.840 120.400 0.173 0.000 2.377 14 D HA 0.258 4.899 4.640 0.001 0.000 0.245 14 D C -0.333 176.018 176.300 0.085 0.000 1.196 14 D CA -0.593 53.477 54.000 0.117 0.000 0.962 14 D CB 0.982 41.871 40.800 0.148 0.000 1.127 14 D HN 0.157 nan 8.370 nan 0.000 0.471 15 L N 0.760 122.015 121.223 0.053 0.000 2.298 15 L HA 0.464 4.805 4.340 0.001 0.000 0.284 15 L C -1.057 175.838 176.870 0.042 0.000 1.013 15 L CA -0.139 54.724 54.840 0.039 0.000 0.824 15 L CB 1.243 43.314 42.059 0.020 0.000 1.221 15 L HN 0.445 nan 8.230 nan 0.000 0.418 16 S N 2.811 118.542 115.700 0.050 0.000 2.472 16 S HA 0.785 5.256 4.470 0.001 0.000 0.303 16 S C 0.293 174.916 174.600 0.037 0.000 1.099 16 S CA -0.343 57.889 58.200 0.053 0.000 1.077 16 S CB 1.584 64.831 63.200 0.077 0.000 1.031 16 S HN 0.887 nan 8.310 nan 0.000 0.487 20 R N 0.181 120.798 120.500 0.195 0.000 2.335 20 R HA 0.572 4.913 4.340 0.001 0.000 0.302 20 R C -0.251 176.112 176.300 0.106 0.000 1.147 20 R CA -0.499 55.678 56.100 0.129 0.000 1.111 20 R CB 1.396 31.763 30.300 0.112 0.000 1.122 20 R HN 0.742 nan 8.270 nan 0.000 0.557 21 V N -0.994 118.977 119.914 0.096 0.000 3.159 21 V HA 0.702 4.823 4.120 0.001 0.000 0.308 21 V C 0.623 176.743 176.094 0.043 0.000 1.190 21 V CA -0.312 62.027 62.300 0.065 0.000 1.037 21 V CB 1.711 33.570 31.823 0.060 0.000 1.060 21 V HN 0.866 nan 8.190 nan 0.000 0.437 22 S N 1.440 117.154 115.700 0.024 0.000 3.938 22 S HA -0.350 4.121 4.470 0.001 0.000 0.624 22 S C 1.013 175.546 174.600 -0.112 0.000 2.186 22 S CA 1.461 59.652 58.200 -0.015 0.000 4.144 22 S CB -1.914 61.345 63.200 0.099 0.000 0.230 22 S HN 1.527 nan 8.310 nan 0.000 0.755 23 L N 2.397 123.594 121.223 -0.042 0.000 2.201 23 L HA -0.022 4.319 4.340 0.001 0.000 0.212 23 L C 2.990 179.848 176.870 -0.020 0.000 1.105 23 L CA 1.780 56.590 54.840 -0.050 0.000 0.775 23 L CB -1.074 40.991 42.059 0.010 0.000 0.913 23 L HN 1.004 nan 8.230 nan 0.000 0.440 24 T N -3.842 110.716 114.554 0.008 0.000 3.113 24 T HA -0.022 4.329 4.350 0.001 0.000 0.256 24 T C 1.502 176.220 174.700 0.030 0.000 1.131 24 T CA 0.776 62.891 62.100 0.025 0.000 1.074 24 T CB -0.117 68.775 68.868 0.041 0.000 0.944 24 T HN 0.284 nan 8.240 nan 0.000 0.516 25 V N -1.126 118.799 119.914 0.018 0.000 2.690 25 V HA 0.175 4.295 4.120 0.001 0.000 0.240 25 V C 2.278 178.381 176.094 0.015 0.000 1.078 25 V CA 0.370 62.691 62.300 0.035 0.000 1.102 25 V CB -0.779 31.082 31.823 0.064 0.000 0.800 25 V HN 0.244 nan 8.190 nan 0.000 0.479 26 V N 1.094 120.981 119.914 -0.045 0.000 2.282 26 V HA -0.265 3.856 4.120 0.001 0.000 0.249 26 V C 2.591 178.690 176.094 0.008 0.000 1.057 26 V CA 2.915 65.191 62.300 -0.040 0.000 1.032 26 V CB -0.728 30.941 31.823 -0.257 0.000 0.645 26 V HN 0.512 nan 8.190 nan 0.000 0.447 27 I N 0.353 120.922 120.570 -0.001 0.000 2.142 27 I HA -0.130 4.041 4.170 0.001 0.000 0.240 27 I C 0.105 176.239 176.117 0.027 0.000 1.078 27 I CA 1.671 62.986 61.300 0.024 0.000 1.343 27 I CB -1.364 36.651 38.000 0.025 0.000 1.046 27 I HN 0.374 nan 8.210 nan 0.000 0.405 28 P HA -0.088 nan 4.420 nan 0.000 0.218 28 P C 1.933 179.229 177.300 -0.007 0.000 1.152 28 P CA 1.501 64.609 63.100 0.012 0.000 0.826 28 P CB 0.031 31.744 31.700 0.023 0.000 0.790 29 I N -0.361 120.208 120.570 -0.002 0.000 2.099 29 I HA -0.240 3.930 4.170 0.001 0.000 0.239 29 I C 2.616 178.715 176.117 -0.028 0.000 1.066 29 I CA 1.529 62.802 61.300 -0.045 0.000 1.324 29 I CB -0.725 37.242 38.000 -0.055 0.000 1.037 29 I HN -0.162 nan 8.210 nan 0.000 0.401 30 L N -0.427 120.818 121.223 0.037 0.000 2.156 30 L HA -0.147 4.193 4.340 0.001 0.000 0.208 30 L C 2.691 179.640 176.870 0.131 0.000 1.095 30 L CA 0.924 55.843 54.840 0.132 0.000 0.770 30 L CB -0.458 41.698 42.059 0.161 0.000 0.914 30 L HN 0.236 nan 8.230 nan 0.000 0.439 31 S N -0.296 115.439 115.700 0.058 0.000 2.382 31 S HA -0.103 4.368 4.470 0.001 0.000 0.228 31 S C 1.408 175.976 174.600 -0.054 0.000 1.027 31 S CA 0.929 59.136 58.200 0.012 0.000 0.991 31 S CB -0.170 63.038 63.200 0.013 0.000 0.823 31 S HN 0.567 nan 8.310 nan 0.000 0.469 35 F N 1.055 120.994 119.950 -0.018 0.000 2.532 35 F HA 0.604 5.134 4.527 0.005 0.000 0.321 35 F C 0.257 176.063 175.800 0.009 0.000 1.089 35 F CA -1.220 56.779 58.000 -0.002 0.000 0.926 35 F CB 2.050 41.050 39.000 -0.001 0.000 1.168 35 F HN -0.047 nan 8.300 nan 0.000 0.459 36 Q N 2.217 122.132 119.800 0.191 0.000 2.293 36 Q HA 0.430 4.770 4.340 0.001 0.000 0.263 36 Q C -1.267 174.817 176.000 0.141 0.000 1.002 36 Q CA -0.294 55.586 55.803 0.127 0.000 0.910 36 Q CB 0.993 29.787 28.738 0.093 0.000 1.185 36 Q HN 0.590 nan 8.270 nan 0.000 0.401 37 V N 4.904 124.883 119.914 0.109 0.000 2.364 37 V HA 0.190 4.310 4.120 0.001 0.000 0.272 37 V C -0.364 175.775 176.094 0.075 0.000 1.036 37 V CA -0.708 61.648 62.300 0.093 0.000 0.880 37 V CB 1.115 32.987 31.823 0.083 0.000 0.991 37 V HN 0.880 nan 8.190 nan 0.000 0.460 38 C N 8.412 127.743 119.300 0.052 0.000 2.225 38 C HA 0.408 4.868 4.460 0.001 0.000 0.323 38 C C -1.984 173.062 174.990 0.093 0.000 1.164 38 C CA -1.422 57.622 59.018 0.042 0.000 1.565 38 C CB 0.354 28.064 27.740 -0.051 0.000 2.124 38 C HN 0.651 nan 8.230 nan 0.000 0.461 39 P HA 0.164 nan 4.420 nan 0.000 0.276 39 P C -0.773 176.664 177.300 0.229 0.000 1.235 39 P CA -0.164 63.026 63.100 0.150 0.000 0.772 39 P CB 1.107 32.868 31.700 0.101 0.000 0.871 40 L N 6.618 127.899 121.223 0.096 0.000 2.371 40 L HA 0.446 4.787 4.340 0.001 0.000 0.262 40 L C -2.443 174.355 176.870 -0.119 0.000 1.054 40 L CA -2.704 52.063 54.840 -0.121 0.000 0.924 40 L CB 0.811 42.674 42.059 -0.327 0.000 1.295 40 L HN 0.180 nan 8.230 nan 0.000 0.441 41 P HA 0.217 nan 4.420 nan 0.000 0.275 41 P C 0.318 177.573 177.300 -0.074 0.000 1.227 41 P CA -0.153 62.916 63.100 -0.050 0.000 0.781 41 P CB 0.784 32.461 31.700 -0.038 0.000 0.906 42 T N -0.432 114.102 114.554 -0.032 0.000 3.057 42 T HA 0.491 4.842 4.350 0.001 0.000 0.254 42 T C 0.591 175.284 174.700 -0.011 0.000 1.094 42 T CA 0.300 62.388 62.100 -0.021 0.000 1.088 42 T CB 0.055 68.939 68.868 0.027 0.000 0.934 42 T HN 0.679 nan 8.240 nan 0.000 0.497 43 A N 0.009 122.811 122.820 -0.029 0.000 2.583 43 A HA 0.609 4.930 4.320 0.001 0.000 0.292 43 A C -1.741 175.783 177.584 -0.100 0.000 1.045 43 A CA -0.798 51.162 52.037 -0.128 0.000 0.672 43 A CB 1.049 20.014 19.000 -0.058 0.000 1.283 43 A HN 0.239 nan 8.150 nan 0.000 0.419 44 V N 1.235 121.044 119.914 -0.174 0.000 2.448 44 V HA 0.680 4.801 4.120 0.001 0.000 0.295 44 V C -0.850 175.216 176.094 -0.048 0.000 1.025 44 V CA -0.314 61.937 62.300 -0.082 0.000 0.859 44 V CB 1.122 32.897 31.823 -0.079 0.000 0.988 44 V HN 0.718 nan 8.190 nan 0.000 0.431 45 L N 3.212 124.461 121.223 0.043 0.000 2.370 45 L HA 0.479 4.819 4.340 0.001 0.000 0.266 45 L C 1.250 178.169 176.870 0.081 0.000 1.002 45 L CA -0.009 54.909 54.840 0.130 0.000 0.818 45 L CB 2.346 44.516 42.059 0.185 0.000 1.325 45 L HN 0.702 nan 8.230 nan 0.000 0.418 46 S N 0.483 116.238 115.700 0.091 0.000 2.402 46 S HA 0.016 4.487 4.470 0.001 0.000 0.229 46 S C 0.427 175.018 174.600 -0.015 0.000 1.021 46 S CA 0.823 59.037 58.200 0.023 0.000 0.974 46 S CB -0.608 62.598 63.200 0.009 0.000 0.800 46 S HN 0.818 nan 8.310 nan 0.000 0.484 47 N N -0.053 118.656 118.700 0.015 0.000 3.322 47 N HA 0.097 4.838 4.740 0.001 0.000 0.233 47 N C -1.236 174.258 175.510 -0.026 0.000 1.399 47 N CA -0.654 52.356 53.050 -0.067 0.000 0.894 47 N CB 0.485 38.803 38.487 -0.282 0.000 1.440 47 N HN 0.414 nan 8.380 nan 0.000 0.503 48 H N -1.478 117.647 119.070 0.092 0.000 2.730 48 H HA 0.241 4.797 4.556 0.001 0.000 0.376 48 H C 1.278 176.518 175.328 -0.146 0.000 1.299 48 H CA 0.515 56.524 56.048 -0.065 0.000 1.447 48 H CB 0.068 29.790 29.762 -0.067 0.000 1.493 48 H HN 0.723 nan 8.280 nan 0.000 0.619 49 T N -2.420 112.008 114.554 -0.210 0.000 3.169 49 T HA 0.029 4.379 4.350 0.001 0.000 0.250 49 T C 1.074 175.716 174.700 -0.097 0.000 1.111 49 T CA 0.174 61.973 62.100 -0.501 0.000 1.010 49 T CB -0.265 68.074 68.868 -0.881 0.000 0.984 49 T HN 0.663 nan 8.240 nan 0.000 0.537 50 Q N -0.432 119.476 119.800 0.181 0.000 2.425 50 Q HA 0.267 4.607 4.340 0.001 0.000 0.204 50 Q C -0.513 175.500 176.000 0.021 0.000 0.933 50 Q CA 0.084 55.949 55.803 0.104 0.000 0.939 50 Q CB 0.108 28.874 28.738 0.047 0.000 1.044 50 Q HN 0.642 nan 8.270 nan 0.000 0.513 51 Y N 0.215 120.544 120.300 0.048 0.000 2.295 51 Y HA 0.060 4.610 4.550 0.000 0.000 0.331 51 Y C -1.120 174.819 175.900 0.065 0.000 1.311 51 Y CA -1.937 56.167 58.100 0.005 0.000 1.430 51 Y CB 0.104 38.513 38.460 -0.084 0.000 1.339 51 Y HN 0.004 nan 8.280 nan 0.000 0.552 52 P HA 0.008 nan 4.420 nan 0.000 0.216 52 P C 0.234 177.640 177.300 0.176 0.000 1.153 52 P CA 1.205 64.399 63.100 0.155 0.000 0.844 52 P CB 0.284 32.044 31.700 0.101 0.000 0.787 53 G N -0.775 108.126 108.800 0.168 0.000 2.600 53 G HA2 0.641 4.601 3.960 0.001 0.000 0.303 53 G HA3 0.641 4.601 3.960 0.001 0.000 0.303 53 G C -1.524 173.521 174.900 0.242 0.000 1.253 53 G CA -0.680 44.480 45.100 0.101 0.000 0.974 53 G HN 0.144 nan 8.290 nan 0.000 0.483 54 F N -1.011 118.938 119.950 -0.003 0.000 2.688 54 F HA 0.669 5.197 4.527 0.001 0.000 0.308 54 F C -0.155 175.664 175.800 0.033 0.000 1.117 54 F CA -1.523 56.477 58.000 -0.000 0.000 0.976 54 F CB 0.830 39.845 39.000 0.024 0.000 1.291 54 F HN 0.675 nan 8.300 nan 0.000 0.439 55 S N 1.687 117.460 115.700 0.121 0.000 2.592 55 S HA 0.751 5.222 4.470 0.001 0.000 0.271 55 S C -1.104 173.696 174.600 0.333 0.000 1.326 55 S CA -0.327 57.928 58.200 0.092 0.000 1.024 55 S CB 1.489 64.718 63.200 0.048 0.000 0.921 55 S HN 1.041 nan 8.310 nan 0.000 0.527 56 F N 1.830 121.832 119.950 0.088 0.000 2.607 56 F HA 0.618 5.145 4.527 0.001 0.000 0.322 56 F C -1.804 174.043 175.800 0.079 0.000 1.176 56 F CA -1.075 57.023 58.000 0.163 0.000 0.977 56 F CB 1.580 40.757 39.000 0.295 0.000 1.242 56 F HN 0.678 nan 8.300 nan 0.000 0.465 57 L N 6.373 127.210 121.223 -0.643 0.000 2.342 57 L HA 0.452 4.792 4.340 0.001 0.000 0.276 57 L C -1.020 175.381 176.870 -0.783 0.000 0.997 57 L CA -0.291 54.232 54.840 -0.529 0.000 0.838 57 L CB 0.922 42.835 42.059 -0.245 0.000 1.224 57 L HN 0.628 nan 8.230 nan 0.000 0.416 58 D N 4.130 124.123 120.400 -0.677 0.000 2.383 58 D HA 0.107 4.748 4.640 0.001 0.000 0.252 58 D C 0.320 176.508 176.300 -0.186 0.000 1.166 58 D CA 0.121 53.899 54.000 -0.369 0.000 0.879 58 D CB 0.923 41.723 40.800 0.000 0.000 1.164 58 D HN 0.490 nan 8.370 nan 0.000 0.462 59 L N 3.992 125.130 121.223 -0.141 0.000 2.818 59 L HA 0.065 4.406 4.340 0.001 0.000 0.243 59 L C 1.774 178.597 176.870 -0.079 0.000 1.185 59 L CA 0.175 54.951 54.840 -0.107 0.000 0.988 59 L CB -0.699 41.292 42.059 -0.114 0.000 1.292 59 L HN 0.504 nan 8.230 nan 0.000 0.519 60 T N 0.080 114.607 114.554 -0.045 0.000 2.649 60 T HA -0.253 4.097 4.350 0.001 0.000 0.268 60 T C 1.295 175.966 174.700 -0.048 0.000 1.036 60 T CA 2.189 64.269 62.100 -0.033 0.000 1.157 60 T CB -0.013 68.858 68.868 0.005 0.000 0.861 60 T HN 0.304 nan 8.240 nan 0.000 0.445 61 D N 0.075 120.449 120.400 -0.044 0.000 2.269 61 D HA 0.068 4.708 4.640 0.001 0.000 0.208 61 D C 1.203 177.463 176.300 -0.067 0.000 0.963 61 D CA 0.565 54.538 54.000 -0.045 0.000 0.864 61 D CB 0.081 40.861 40.800 -0.033 0.000 0.936 61 D HN 0.369 nan 8.370 nan 0.000 0.505 65 K N 0.344 120.669 120.400 -0.126 0.000 2.057 65 K HA 0.068 4.388 4.320 0.001 0.000 0.206 65 K C 1.850 178.343 176.600 -0.178 0.000 1.050 65 K CA 1.392 57.611 56.287 -0.113 0.000 0.935 65 K CB -0.175 32.269 32.500 -0.094 0.000 0.715 65 K HN 0.195 nan 8.250 nan 0.000 0.439 66 I N 1.057 121.444 120.570 -0.305 0.000 2.179 66 I HA -0.290 3.881 4.170 0.001 0.000 0.242 66 I C 2.196 177.888 176.117 -0.708 0.000 1.088 66 I CA 1.335 62.311 61.300 -0.541 0.000 1.357 66 I CB -0.242 37.324 38.000 -0.723 0.000 1.051 66 I HN 0.109 nan 8.210 nan 0.000 0.409 67 I N 0.667 120.904 120.570 -0.555 0.000 2.226 67 I HA -0.290 3.880 4.170 0.001 0.000 0.245 67 I C 2.774 178.953 176.117 0.104 0.000 1.100 67 I CA 1.292 62.444 61.300 -0.247 0.000 1.374 67 I CB -0.516 37.422 38.000 -0.102 0.000 1.057 67 I HN 0.190 nan 8.210 nan 0.000 0.413 68 A N 0.430 123.271 122.820 0.037 0.000 1.933 68 A HA -0.197 4.123 4.320 0.001 0.000 0.218 68 A C 2.236 179.900 177.584 0.133 0.000 1.175 68 A CA 1.539 53.637 52.037 0.102 0.000 0.628 68 A CB -0.380 18.646 19.000 0.043 0.000 0.814 68 A HN 0.338 nan 8.150 nan 0.000 0.444 69 E N -0.838 119.408 120.200 0.075 0.000 2.072 69 E HA -0.178 4.172 4.350 0.001 0.000 0.191 69 E C 1.815 178.612 176.600 0.328 0.000 0.985 69 E CA 0.887 57.371 56.400 0.140 0.000 0.801 69 E CB -0.424 29.322 29.700 0.075 0.000 0.750 69 E HN 0.845 nan 8.360 nan 0.000 0.452 70 W N 1.857 123.277 121.300 0.199 0.000 2.342 70 W HA -0.085 4.576 4.660 0.002 0.000 0.297 70 W C 2.099 178.855 176.519 0.396 0.000 1.213 70 W CA 0.570 58.089 57.345 0.289 0.000 1.251 70 W CB -0.701 28.954 29.460 0.325 0.000 1.136 70 W HN 0.129 nan 8.180 nan 0.000 0.526 71 K N 0.285 121.076 120.400 0.651 0.000 2.057 71 K HA -0.165 4.155 4.320 0.001 0.000 0.207 71 K C 1.935 178.644 176.600 0.180 0.000 1.049 71 K CA 1.497 57.990 56.287 0.342 0.000 0.931 71 K CB -0.290 32.351 32.500 0.236 0.000 0.714 71 K HN 0.103 nan 8.250 nan 0.000 0.440 72 K N 0.792 121.302 120.400 0.183 0.000 2.097 72 K HA -0.058 4.263 4.320 0.001 0.000 0.205 72 K C 1.951 178.612 176.600 0.103 0.000 1.050 72 K CA 0.951 57.306 56.287 0.113 0.000 0.938 72 K CB -0.060 32.502 32.500 0.103 0.000 0.718 72 K HN 0.092 nan 8.250 nan 0.000 0.442 73 L N 0.988 122.301 121.223 0.150 0.000 2.465 73 L HA -0.057 4.283 4.340 0.001 0.000 0.224 73 L C 0.068 176.970 176.870 0.053 0.000 1.145 73 L CA 0.557 55.460 54.840 0.105 0.000 0.834 73 L CB -0.527 41.613 42.059 0.135 0.000 0.944 73 L HN 0.275 nan 8.230 nan 0.000 0.451 74 E N -0.495 119.744 120.200 0.065 0.000 2.440 74 E HA -0.217 4.133 4.350 0.001 0.000 0.246 74 E C 0.133 176.707 176.600 -0.044 0.000 1.165 74 E CA 0.269 56.667 56.400 -0.003 0.000 0.726 74 E CB -1.476 28.201 29.700 -0.038 0.000 1.271 74 E HN 0.255 nan 8.360 nan 0.000 0.397 75 V N 0.862 120.753 119.914 -0.039 0.000 2.655 75 V HA -0.019 4.102 4.120 0.001 0.000 0.300 75 V C 0.359 176.254 176.094 -0.332 0.000 1.044 75 V CA 0.492 62.629 62.300 -0.272 0.000 1.095 75 V CB 1.117 32.614 31.823 -0.543 0.000 0.952 75 V HN 0.211 nan 8.190 nan 0.000 0.485 76 Q N 5.770 125.356 119.800 -0.357 0.000 2.307 76 Q HA 0.450 4.791 4.340 0.001 0.000 0.262 76 Q C -1.486 174.312 176.000 -0.337 0.000 0.961 76 Q CA -0.297 55.356 55.803 -0.250 0.000 0.882 76 Q CB 1.913 30.584 28.738 -0.112 0.000 1.264 76 Q HN 0.740 nan 8.270 nan 0.000 0.446 77 F N 1.520 121.508 119.950 0.063 0.000 2.408 77 F HA 0.183 4.710 4.527 -0.000 0.000 0.344 77 F C 1.101 176.906 175.800 0.007 0.000 1.112 77 F CA -0.754 57.255 58.000 0.015 0.000 1.096 77 F CB 1.128 40.131 39.000 0.006 0.000 1.129 77 F HN 0.536 nan 8.300 nan 0.000 0.486 78 D N 1.874 122.384 120.400 0.182 0.000 2.289 78 D HA 0.189 4.829 4.640 0.001 0.000 0.207 78 D C 0.453 176.784 176.300 0.051 0.000 0.966 78 D CA 0.679 54.730 54.000 0.085 0.000 0.868 78 D CB 0.545 41.380 40.800 0.059 0.000 0.943 78 D HN 0.441 nan 8.370 nan 0.000 0.514 79 A N 0.329 123.193 122.820 0.075 0.000 2.606 79 A HA 0.664 4.984 4.320 0.001 0.000 0.293 79 A C -1.455 176.152 177.584 0.038 0.000 1.082 79 A CA -0.592 51.457 52.037 0.021 0.000 0.685 79 A CB 1.555 20.520 19.000 -0.058 0.000 1.284 79 A HN 0.014 nan 8.150 nan 0.000 0.408 80 I N 1.555 122.146 120.570 0.036 0.000 2.478 80 I HA 0.360 4.531 4.170 0.001 0.000 0.287 80 I C -1.591 174.619 176.117 0.155 0.000 1.042 80 I CA -0.532 60.802 61.300 0.056 0.000 1.067 80 I CB 2.008 40.020 38.000 0.021 0.000 1.233 80 I HN 0.677 nan 8.210 nan 0.000 0.431 81 Y N 6.673 126.991 120.300 0.031 0.000 2.326 81 Y HA 0.533 5.084 4.550 0.001 0.000 0.331 81 Y C -0.340 175.589 175.900 0.047 0.000 0.962 81 Y CA -1.537 56.605 58.100 0.069 0.000 1.167 81 Y CB 1.355 39.882 38.460 0.112 0.000 1.148 81 Y HN 0.627 nan 8.280 nan 0.000 0.463 82 T N 2.371 117.014 114.554 0.148 0.000 2.867 82 T HA 0.831 5.182 4.350 0.001 0.000 0.282 82 T C 0.343 174.881 174.700 -0.270 0.000 1.000 82 T CA -0.020 61.976 62.100 -0.174 0.000 1.042 82 T CB 1.751 70.593 68.868 -0.044 0.000 0.973 82 T HN 0.811 nan 8.240 nan 0.000 0.465 83 G N 0.969 109.343 108.800 -0.711 0.000 3.414 83 G HA2 0.370 4.331 3.960 0.001 0.000 0.189 83 G HA3 0.370 4.331 3.960 0.001 0.000 0.189 83 G C -1.019 173.868 174.900 -0.022 0.000 1.329 83 G CA -0.938 44.007 45.100 -0.260 0.000 0.851 83 G HN 0.828 nan 8.290 nan 0.000 0.671 84 Y N 1.373 121.679 120.300 0.010 0.000 2.569 84 Y HA 0.518 5.069 4.550 0.001 0.000 0.332 84 Y C -0.260 175.680 175.900 0.066 0.000 1.120 84 Y CA -0.144 58.012 58.100 0.094 0.000 1.416 84 Y CB 0.065 38.584 38.460 0.099 0.000 1.210 84 Y HN 0.104 nan 8.280 nan 0.000 0.528 85 L N 6.264 127.197 121.223 -0.482 0.000 2.329 85 L HA 0.412 4.753 4.340 0.001 0.000 0.279 85 L C 1.207 177.769 176.870 -0.513 0.000 1.014 85 L CA -0.436 54.176 54.840 -0.379 0.000 0.814 85 L CB 1.947 43.878 42.059 -0.212 0.000 1.257 85 L HN 0.890 nan 8.230 nan 0.000 0.424 86 G N 1.070 109.738 108.800 -0.221 0.000 2.572 86 G HA2 0.078 4.039 3.960 0.001 0.000 0.216 86 G HA3 0.078 4.039 3.960 0.001 0.000 0.216 86 G C 0.401 175.393 174.900 0.153 0.000 1.133 86 G CA 0.775 45.891 45.100 0.027 0.000 0.791 86 G HN 0.630 nan 8.290 nan 0.000 0.538 87 S N -2.388 113.316 115.700 0.008 0.000 2.615 87 S HA 0.454 4.925 4.470 0.001 0.000 0.268 87 S C -2.774 171.783 174.600 -0.072 0.000 1.146 87 S CA -0.822 57.379 58.200 0.001 0.000 0.818 87 S CB 1.504 64.733 63.200 0.048 0.000 1.111 87 S HN -0.160 nan 8.310 nan 0.000 0.465 88 P HA -0.034 nan 4.420 nan 0.000 0.218 88 P C 1.599 178.883 177.300 -0.026 0.000 1.148 88 P CA 1.035 64.100 63.100 -0.059 0.000 0.822 88 P CB 0.022 31.697 31.700 -0.041 0.000 0.784 89 R N 0.583 121.077 120.500 -0.009 0.000 2.081 89 R HA -0.130 4.210 4.340 0.001 0.000 0.235 89 R C 2.168 178.463 176.300 -0.008 0.000 1.131 89 R CA 1.816 57.916 56.100 0.000 0.000 0.960 89 R CB -1.397 28.909 30.300 0.010 0.000 0.856 89 R HN 0.231 nan 8.270 nan 0.000 0.436 90 Q N -0.292 119.497 119.800 -0.019 0.000 2.084 90 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 90 Q C 2.249 178.228 176.000 -0.036 0.000 0.978 90 Q CA 1.747 57.529 55.803 -0.034 0.000 0.844 90 Q CB -0.187 28.525 28.738 -0.044 0.000 0.898 90 Q HN 0.393 nan 8.270 nan 0.000 0.426 91 I N 0.917 121.460 120.570 -0.045 0.000 2.264 91 I HA -0.337 3.833 4.170 0.001 0.000 0.248 91 I C 2.730 178.853 176.117 0.009 0.000 1.111 91 I CA 1.321 62.603 61.300 -0.030 0.000 1.382 91 I CB -0.266 37.703 38.000 -0.051 0.000 1.060 91 I HN 0.328 nan 8.210 nan 0.000 0.418 92 Q N 1.257 121.064 119.800 0.012 0.000 2.046 92 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 92 Q C 2.366 178.393 176.000 0.045 0.000 0.975 92 Q CA 1.714 57.536 55.803 0.032 0.000 0.836 92 Q CB -0.022 28.732 28.738 0.026 0.000 0.896 92 Q HN 0.508 nan 8.270 nan 0.000 0.428 93 I N 0.072 120.660 120.570 0.029 0.000 2.179 93 I HA -0.277 3.894 4.170 0.001 0.000 0.242 93 I C 2.298 178.465 176.117 0.083 0.000 1.088 93 I CA 0.932 62.252 61.300 0.034 0.000 1.357 93 I CB -0.248 37.739 38.000 -0.021 0.000 1.051 93 I HN 0.109 nan 8.210 nan 0.000 0.409 94 V N -0.137 119.815 119.914 0.064 0.000 2.358 94 V HA -0.292 3.829 4.120 0.001 0.000 0.246 94 V C 2.609 178.817 176.094 0.189 0.000 1.047 94 V CA 2.186 64.564 62.300 0.131 0.000 1.035 94 V CB -0.542 31.313 31.823 0.053 0.000 0.658 94 V HN 0.466 nan 8.190 nan 0.000 0.452 95 S N -0.156 115.613 115.700 0.115 0.000 2.359 95 S HA -0.254 4.217 4.470 0.001 0.000 0.224 95 S C 1.775 176.446 174.600 0.118 0.000 1.035 95 S CA 2.015 60.276 58.200 0.101 0.000 1.018 95 S CB -0.465 62.778 63.200 0.072 0.000 0.876 95 S HN 0.656 nan 8.310 nan 0.000 0.448 96 D N 0.212 120.691 120.400 0.133 0.000 2.144 96 D HA -0.060 4.581 4.640 0.001 0.000 0.199 96 D C 1.557 178.001 176.300 0.240 0.000 0.984 96 D CA 0.846 54.936 54.000 0.150 0.000 0.834 96 D CB -0.517 40.364 40.800 0.136 0.000 0.955 96 D HN 0.518 nan 8.370 nan 0.000 0.465 97 F N 1.561 121.585 119.950 0.123 0.000 2.102 97 F HA -0.136 4.392 4.527 0.000 0.000 0.298 97 F C 2.121 178.074 175.800 0.254 0.000 1.105 97 F CA 1.042 59.158 58.000 0.194 0.000 1.239 97 F CB -0.447 38.590 39.000 0.061 0.000 0.991 97 F HN -0.152 nan 8.300 nan 0.000 0.474 98 I N 0.424 120.995 120.570 0.002 0.000 2.179 98 I HA -0.330 3.841 4.170 0.001 0.000 0.242 98 I C 2.613 178.719 176.117 -0.019 0.000 1.088 98 I CA 1.715 62.956 61.300 -0.098 0.000 1.357 98 I CB -0.605 37.399 38.000 0.007 0.000 1.051 98 I HN 0.117 nan 8.210 nan 0.000 0.409 99 K N 0.696 121.121 120.400 0.042 0.000 2.044 99 K HA -0.252 4.069 4.320 0.001 0.000 0.210 99 K C 1.642 178.263 176.600 0.034 0.000 1.049 99 K CA 2.118 58.428 56.287 0.038 0.000 0.927 99 K CB -0.060 32.470 32.500 0.049 0.000 0.713 99 K HN 0.253 nan 8.250 nan 0.000 0.443 100 D N -0.816 119.634 120.400 0.083 0.000 2.234 100 D HA -0.082 4.559 4.640 0.001 0.000 0.205 100 D C 1.210 177.446 176.300 -0.106 0.000 0.962 100 D CA 0.974 54.987 54.000 0.021 0.000 0.855 100 D CB 0.077 40.945 40.800 0.115 0.000 0.951 100 D HN 0.199 nan 8.370 nan 0.000 0.500 101 F N 0.516 120.397 119.950 -0.114 0.000 2.704 101 F HA 0.158 4.686 4.527 0.001 0.000 0.304 101 F C 1.021 176.769 175.800 -0.087 0.000 1.094 101 F CA -0.442 57.497 58.000 -0.102 0.000 1.275 101 F CB 0.263 39.148 39.000 -0.191 0.000 1.073 101 F HN -0.236 nan 8.300 nan 0.000 0.586 102 R N 1.440 121.961 120.500 0.036 0.000 2.643 102 R HA 0.346 4.686 4.340 0.001 0.000 0.270 102 R C -0.616 175.689 176.300 0.008 0.000 1.061 102 R CA -0.017 56.094 56.100 0.019 0.000 1.107 102 R CB 0.500 30.800 30.300 0.000 0.000 0.999 102 R HN 0.258 nan 8.270 nan 0.000 0.460 103 Q N 1.802 121.609 119.800 0.013 0.000 2.528 103 Q HA 0.282 4.622 4.340 0.001 0.000 0.289 103 Q C -2.120 173.879 176.000 -0.001 0.000 1.091 103 Q CA -2.281 53.522 55.803 0.000 0.000 0.797 103 Q CB 1.959 30.699 28.738 0.003 0.000 1.466 103 Q HN 0.394 nan 8.270 nan 0.000 0.436 104 P HA -0.151 nan 4.420 nan 0.000 0.218 104 P C -0.003 177.294 177.300 -0.005 0.000 1.148 104 P CA 1.420 64.516 63.100 -0.006 0.000 0.822 104 P CB 0.270 31.965 31.700 -0.008 0.000 0.784 105 D N -1.998 118.401 120.400 -0.002 0.000 2.349 105 D HA 0.066 4.706 4.640 0.001 0.000 0.214 105 D C 0.141 176.439 176.300 -0.002 0.000 1.063 105 D CA 0.284 54.282 54.000 -0.004 0.000 0.847 105 D CB -0.234 40.565 40.800 -0.001 0.000 0.933 105 D HN 0.034 nan 8.370 nan 0.000 0.513 106 S N 0.928 116.631 115.700 0.006 0.000 2.558 106 S HA -0.013 4.458 4.470 0.001 0.000 0.293 106 S C 0.136 174.732 174.600 -0.007 0.000 1.292 106 S CA -0.279 57.928 58.200 0.010 0.000 1.063 106 S CB 0.668 63.880 63.200 0.021 0.000 0.831 106 S HN 0.178 nan 8.310 nan 0.000 0.499 107 L N 5.433 126.645 121.223 -0.019 0.000 2.264 107 L HA 0.480 4.821 4.340 0.001 0.000 0.289 107 L C -0.931 175.929 176.870 -0.017 0.000 1.044 107 L CA -0.111 54.708 54.840 -0.035 0.000 0.807 107 L CB 0.469 42.483 42.059 -0.075 0.000 1.192 107 L HN 0.461 nan 8.230 nan 0.000 0.425 108 I N 6.901 127.468 120.570 -0.005 0.000 2.330 108 I HA 0.355 4.526 4.170 0.001 0.000 0.289 108 I C -0.461 175.670 176.117 0.023 0.000 1.001 108 I CA -0.513 60.798 61.300 0.019 0.000 1.193 108 I CB 1.397 39.411 38.000 0.022 0.000 1.345 108 I HN 0.233 nan 8.210 nan 0.000 0.461 109 V N 5.638 125.581 119.914 0.048 0.000 2.409 109 V HA 0.750 4.871 4.120 0.001 0.000 0.291 109 V C 0.227 176.414 176.094 0.155 0.000 1.020 109 V CA -0.633 61.694 62.300 0.045 0.000 0.848 109 V CB 1.714 33.488 31.823 -0.081 0.000 0.990 109 V HN 0.845 nan 8.190 nan 0.000 0.430 110 A N 3.036 125.936 122.820 0.134 0.000 2.319 110 A HA 0.660 4.980 4.320 0.001 0.000 0.310 110 A C -0.774 176.917 177.584 0.177 0.000 1.152 110 A CA -0.503 51.629 52.037 0.158 0.000 0.783 110 A CB 1.050 20.108 19.000 0.097 0.000 1.184 110 A HN 0.730 nan 8.150 nan 0.000 0.474 111 D N 4.116 124.665 120.400 0.248 0.000 2.347 111 D HA 0.352 4.993 4.640 0.001 0.000 0.235 111 D C -2.234 174.176 176.300 0.183 0.000 1.149 111 D CA -1.681 52.468 54.000 0.248 0.000 0.850 111 D CB 1.294 42.318 40.800 0.373 0.000 1.061 111 D HN 0.210 nan 8.370 nan 0.000 0.487 112 P HA 0.080 nan 4.420 nan 0.000 0.225 112 P C -0.331 177.051 177.300 0.137 0.000 1.830 112 P CA -0.450 62.710 63.100 0.100 0.000 1.051 112 P CB 0.112 31.853 31.700 0.069 0.000 1.929 113 V N 4.076 124.113 119.914 0.206 0.000 2.425 113 V HA 0.004 4.124 4.120 0.001 0.000 0.276 113 V C 1.608 177.956 176.094 0.423 0.000 1.017 113 V CA 0.889 63.412 62.300 0.372 0.000 1.062 113 V CB -0.012 32.108 31.823 0.496 0.000 0.997 113 V HN 0.410 nan 8.190 nan 0.000 0.476 114 L N 3.643 125.069 121.223 0.339 0.000 2.966 114 L HA 0.572 4.912 4.340 0.001 0.000 0.262 114 L C 0.954 177.743 176.870 -0.135 0.000 1.068 114 L CA 0.654 55.621 54.840 0.211 0.000 1.004 114 L CB 0.872 42.912 42.059 -0.032 0.000 1.629 114 L HN 0.778 nan 8.230 nan 0.000 0.542 115 G N -1.235 107.193 108.800 -0.621 0.000 2.428 115 G HA2 0.442 4.403 3.960 0.001 0.000 0.304 115 G HA3 0.442 4.403 3.960 0.001 0.000 0.304 115 G C -2.416 172.033 174.900 -0.752 0.000 1.303 115 G CA -0.097 44.319 45.100 -1.140 0.000 0.825 115 G HN -0.158 nan 8.290 nan 0.000 0.484 116 D N -1.668 118.463 120.400 -0.448 0.000 2.694 116 D HA 0.260 4.901 4.640 0.001 0.000 0.260 116 D C 0.014 176.228 176.300 -0.143 0.000 1.250 116 D CA -0.224 53.682 54.000 -0.156 0.000 0.763 116 D CB 0.887 41.676 40.800 -0.018 0.000 1.311 116 D HN 0.634 nan 8.370 nan 0.000 0.420 117 N N 0.575 119.205 118.700 -0.118 0.000 2.686 117 N HA -0.218 4.523 4.740 0.001 0.000 0.249 117 N C 0.899 176.188 175.510 -0.368 0.000 1.082 117 N CA 1.035 53.974 53.050 -0.186 0.000 0.725 117 N CB -0.894 37.517 38.487 -0.127 0.000 1.009 117 N HN 0.755 nan 8.380 nan 0.000 0.545 118 G N -2.804 105.676 108.800 -0.533 0.000 2.179 118 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 118 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 118 G C 0.189 174.953 174.900 -0.227 0.000 0.977 118 G CA 0.905 45.546 45.100 -0.765 0.000 0.641 118 G HN 0.885 nan 8.290 nan 0.000 0.533 119 R N -0.258 120.177 120.500 -0.109 0.000 2.778 119 R HA 0.893 5.233 4.340 0.001 0.000 0.277 119 R C 0.302 176.560 176.300 -0.070 0.000 0.977 119 R CA -0.320 55.773 56.100 -0.012 0.000 0.950 119 R CB 0.735 31.004 30.300 -0.052 0.000 1.165 119 R HN 0.623 nan 8.270 nan 0.000 0.474 120 L N 2.113 123.264 121.223 -0.120 0.000 2.439 120 L HA 0.321 4.662 4.340 0.001 0.000 0.269 120 L C -0.106 176.687 176.870 -0.129 0.000 1.179 120 L CA -0.550 54.139 54.840 -0.251 0.000 0.828 120 L CB 0.394 42.315 42.059 -0.230 0.000 1.106 120 L HN 0.690 nan 8.230 nan 0.000 0.467 121 Y N 0.586 120.894 120.300 0.013 0.000 2.683 121 Y HA -0.119 4.432 4.550 0.001 0.000 0.340 121 Y C 1.590 177.412 175.900 -0.129 0.000 1.245 121 Y CA 0.260 58.307 58.100 -0.088 0.000 1.485 121 Y CB 0.238 38.592 38.460 -0.177 0.000 1.328 121 Y HN 0.559 nan 8.280 nan 0.000 0.603 122 T N 1.428 116.003 114.554 0.035 0.000 2.985 122 T HA -0.165 4.186 4.350 0.001 0.000 0.266 122 T C 2.042 176.721 174.700 -0.036 0.000 1.076 122 T CA 1.410 63.508 62.100 -0.003 0.000 1.135 122 T CB -0.553 68.312 68.868 -0.005 0.000 0.890 122 T HN 0.871 nan 8.240 nan 0.000 0.480 123 N N 0.229 118.845 118.700 -0.139 0.000 2.182 123 N HA -0.060 4.681 4.740 0.001 0.000 0.192 123 N C 0.577 176.114 175.510 0.045 0.000 1.007 123 N CA 1.286 54.237 53.050 -0.165 0.000 0.873 123 N CB -0.593 37.620 38.487 -0.456 0.000 0.998 123 N HN 0.357 nan 8.380 nan 0.000 0.436 124 F N -0.139 119.836 119.950 0.042 0.000 2.557 124 F HA 0.630 5.157 4.527 0.001 0.000 0.336 124 F C -0.047 175.728 175.800 -0.041 0.000 1.058 124 F CA -1.951 56.049 58.000 -0.000 0.000 0.988 124 F CB 1.888 40.885 39.000 -0.005 0.000 1.275 124 F HN 0.448 nan 8.300 nan 0.000 0.488 130 K N 0.631 120.914 120.400 -0.195 0.000 2.057 130 K HA -0.066 4.254 4.320 0.001 0.000 0.207 130 K C 0.949 177.244 176.600 -0.509 0.000 1.049 130 K CA 1.893 58.002 56.287 -0.298 0.000 0.931 130 K CB -0.299 32.061 32.500 -0.232 0.000 0.714 130 K HN 0.629 nan 8.250 nan 0.000 0.440 134 H N 0.777 119.844 119.070 -0.005 0.000 2.389 134 H HA -0.091 4.465 4.556 0.001 0.000 0.299 134 H C 1.967 177.298 175.328 0.004 0.000 1.081 134 H CA 1.470 57.519 56.048 0.000 0.000 1.345 134 H CB 0.286 30.046 29.762 -0.004 0.000 1.393 134 H HN 0.042 nan 8.280 nan 0.000 0.520 135 L N 1.618 122.909 121.223 0.114 0.000 2.046 135 L HA -0.123 4.218 4.340 0.001 0.000 0.208 135 L C 2.202 179.108 176.870 0.061 0.000 1.077 135 L CA 1.340 56.221 54.840 0.069 0.000 0.747 135 L CB -0.477 41.602 42.059 0.033 0.000 0.896 135 L HN 0.374 nan 8.230 nan 0.000 0.432 136 I N -2.770 117.833 120.570 0.055 0.000 2.756 136 I HA -0.140 4.030 4.170 0.001 0.000 0.262 136 I C 2.233 178.383 176.117 0.056 0.000 1.225 136 I CA 1.372 62.704 61.300 0.053 0.000 1.472 136 I CB -1.377 36.652 38.000 0.049 0.000 1.094 136 I HN 0.382 nan 8.210 nan 0.000 0.454 137 T N -0.513 114.079 114.554 0.063 0.000 2.803 137 T HA -0.168 4.183 4.350 0.001 0.000 0.269 137 T C 1.592 176.317 174.700 0.042 0.000 1.052 137 T CA 1.560 63.693 62.100 0.055 0.000 1.136 137 T CB -0.547 68.355 68.868 0.057 0.000 0.864 137 T HN 0.536 nan 8.240 nan 0.000 0.467 138 K N 1.229 121.655 120.400 0.043 0.000 2.417 138 K HA 0.539 4.860 4.320 0.001 0.000 0.196 138 K C 0.602 177.222 176.600 0.033 0.000 1.023 138 K CA -0.091 56.217 56.287 0.035 0.000 1.122 138 K CB 0.383 32.904 32.500 0.036 0.000 0.850 138 K HN 0.491 nan 8.250 nan 0.000 0.521 139 A N 0.921 123.763 122.820 0.038 0.000 2.295 139 A HA 0.217 4.538 4.320 0.001 0.000 0.318 139 A C -0.000 177.600 177.584 0.027 0.000 1.134 139 A CA -0.672 51.387 52.037 0.036 0.000 0.827 139 A CB 0.653 19.682 19.000 0.048 0.000 1.136 139 A HN 0.025 nan 8.150 nan 0.000 0.493 140 D N 0.017 120.427 120.400 0.016 0.000 2.277 140 D HA 0.121 4.761 4.640 0.001 0.000 0.209 140 D C -0.090 176.211 176.300 0.002 0.000 0.970 140 D CA 1.320 55.322 54.000 0.003 0.000 0.874 140 D CB 0.457 41.249 40.800 -0.013 0.000 0.982 140 D HN 0.206 nan 8.370 nan 0.000 0.504 141 V N 2.352 122.270 119.914 0.006 0.000 2.623 141 V HA 0.372 4.493 4.120 0.001 0.000 0.304 141 V C -0.167 175.949 176.094 0.037 0.000 1.054 141 V CA -0.916 61.389 62.300 0.009 0.000 0.882 141 V CB 2.306 34.112 31.823 -0.029 0.000 1.002 141 V HN 0.003 nan 8.190 nan 0.000 0.424 142 I N 1.722 122.329 120.570 0.061 0.000 2.740 142 I HA 0.882 5.053 4.170 0.001 0.000 0.303 142 I C 0.180 176.363 176.117 0.111 0.000 1.044 142 I CA -0.496 60.855 61.300 0.085 0.000 1.064 142 I CB 2.730 40.778 38.000 0.080 0.000 1.249 142 I HN 0.626 nan 8.210 nan 0.000 0.433 143 T N 0.865 115.503 114.554 0.139 0.000 3.630 143 T HA 0.467 4.817 4.350 0.001 0.000 0.238 143 T C -2.596 172.195 174.700 0.153 0.000 1.195 143 T CA -1.514 60.694 62.100 0.179 0.000 1.433 143 T CB -0.081 68.941 68.868 0.257 0.000 0.940 143 T HN 0.500 nan 8.240 nan 0.000 0.641 144 P HA 0.174 nan 4.420 nan 0.000 0.271 144 P C -0.046 177.293 177.300 0.065 0.000 1.218 144 P CA -0.224 62.928 63.100 0.085 0.000 0.780 144 P CB 0.729 32.455 31.700 0.043 0.000 0.901 145 N N 2.266 121.010 118.700 0.072 0.000 2.347 145 N HA -0.006 4.735 4.740 0.001 0.000 0.253 145 N C 0.999 176.527 175.510 0.031 0.000 1.274 145 N CA -0.487 52.595 53.050 0.053 0.000 0.941 145 N CB -0.508 38.026 38.487 0.079 0.000 1.200 145 N HN 0.151 nan 8.380 nan 0.000 0.514 146 L N -0.324 120.921 121.223 0.037 0.000 2.079 146 L HA -0.138 4.203 4.340 0.001 0.000 0.210 146 L C 1.861 178.832 176.870 0.168 0.000 1.081 146 L CA 1.979 56.824 54.840 0.009 0.000 0.752 146 L CB -1.258 40.846 42.059 0.076 0.000 0.896 146 L HN 0.778 nan 8.230 nan 0.000 0.433 147 T N -0.924 113.810 114.554 0.301 0.000 2.708 147 T HA -0.183 4.168 4.350 0.001 0.000 0.266 147 T C 1.712 176.603 174.700 0.318 0.000 1.037 147 T CA 1.696 64.027 62.100 0.384 0.000 1.146 147 T CB -0.154 68.822 68.868 0.180 0.000 0.865 147 T HN 0.429 nan 8.240 nan 0.000 0.435 148 E N 0.559 120.868 120.200 0.182 0.000 2.106 148 E HA -0.056 4.295 4.350 0.001 0.000 0.192 148 E C 2.077 178.717 176.600 0.067 0.000 0.984 148 E CA 0.537 57.027 56.400 0.149 0.000 0.806 148 E CB -0.267 29.491 29.700 0.096 0.000 0.750 148 E HN 0.227 nan 8.360 nan 0.000 0.458 149 L N 0.312 121.492 121.223 -0.071 0.000 1.978 149 L HA -0.240 4.100 4.340 0.001 0.000 0.218 149 L C 1.910 178.607 176.870 -0.288 0.000 1.075 149 L CA 1.865 56.548 54.840 -0.261 0.000 0.767 149 L CB -0.509 41.227 42.059 -0.538 0.000 0.890 149 L HN 0.039 nan 8.230 nan 0.000 0.434 150 F N -1.490 118.374 119.950 -0.143 0.000 2.134 150 F HA -0.195 4.333 4.527 0.001 0.000 0.299 150 F C 2.312 178.020 175.800 -0.153 0.000 1.097 150 F CA 1.589 59.450 58.000 -0.232 0.000 1.264 150 F CB -1.144 37.678 39.000 -0.296 0.000 1.001 150 F HN 0.077 nan 8.300 nan 0.000 0.479 151 Y N -0.004 120.370 120.300 0.124 0.000 2.181 151 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 151 Y C 2.382 178.291 175.900 0.014 0.000 1.146 151 Y CA 1.295 59.427 58.100 0.054 0.000 1.164 151 Y CB -0.926 37.550 38.460 0.026 0.000 0.982 151 Y HN -0.014 nan 8.280 nan 0.000 0.515 152 L N -0.886 120.424 121.223 0.145 0.000 2.131 152 L HA -0.221 4.120 4.340 0.001 0.000 0.210 152 L C 1.932 178.831 176.870 0.049 0.000 1.092 152 L CA 1.073 55.953 54.840 0.068 0.000 0.759 152 L CB -0.461 41.620 42.059 0.036 0.000 0.903 152 L HN 0.255 nan 8.230 nan 0.000 0.435 153 L N -1.018 120.226 121.223 0.036 0.000 2.492 153 L HA -0.029 4.311 4.340 0.001 0.000 0.223 153 L C 0.283 177.189 176.870 0.059 0.000 1.132 153 L CA 0.081 54.946 54.840 0.043 0.000 0.850 153 L CB -0.199 41.879 42.059 0.031 0.000 0.966 153 L HN 0.242 nan 8.230 nan 0.000 0.454 154 D N 0.841 121.279 120.400 0.063 0.000 2.739 154 D HA -0.159 4.481 4.640 0.001 0.000 0.240 154 D C -0.227 176.092 176.300 0.033 0.000 1.114 154 D CA 0.584 54.617 54.000 0.055 0.000 0.695 154 D CB -0.313 40.518 40.800 0.052 0.000 1.078 154 D HN 0.218 nan 8.370 nan 0.000 0.434 155 E N 0.193 120.405 120.200 0.020 0.000 2.293 155 E HA 0.424 4.774 4.350 0.001 0.000 0.270 155 E C -2.305 174.230 176.600 -0.108 0.000 0.879 155 E CA -1.723 54.686 56.400 0.015 0.000 0.756 155 E CB 1.619 31.401 29.700 0.135 0.000 1.208 155 E HN 0.046 nan 8.360 nan 0.000 0.428 156 P HA -0.041 nan 4.420 nan 0.000 0.264 156 P C -0.322 176.655 177.300 -0.539 0.000 1.193 156 P CA 0.093 63.038 63.100 -0.259 0.000 0.763 156 P CB 0.017 31.604 31.700 -0.189 0.000 0.810 157 Y N 2.294 122.211 120.300 -0.639 0.000 2.717 157 Y HA 0.225 4.775 4.550 0.001 0.000 0.330 157 Y C 0.499 175.867 175.900 -0.887 0.000 1.217 157 Y CA 0.882 58.449 58.100 -0.889 0.000 1.506 157 Y CB -0.038 38.161 38.460 -0.435 0.000 1.268 157 Y HN 0.456 nan 8.280 nan 0.000 0.561 158 K N 4.255 123.575 120.400 -1.800 0.000 2.426 158 K HA 0.763 5.083 4.320 0.001 0.000 0.254 158 K C 0.038 176.110 176.600 -0.879 0.000 0.936 158 K CA -0.208 55.506 56.287 -0.956 0.000 0.801 158 K CB 1.194 33.320 32.500 -0.623 0.000 1.139 158 K HN 0.914 nan 8.250 nan 0.000 0.424 159 A N 0.602 123.140 122.820 -0.470 0.000 2.081 159 A HA 0.131 4.451 4.320 0.001 0.000 0.214 159 A C 0.575 178.095 177.584 -0.108 0.000 1.158 159 A CA 1.066 52.967 52.037 -0.227 0.000 0.724 159 A CB 0.242 19.280 19.000 0.063 0.000 0.826 159 A HN 0.727 nan 8.150 nan 0.000 0.463 160 D N 0.640 120.982 120.400 -0.096 0.000 2.453 160 D HA 0.471 5.112 4.640 0.001 0.000 0.238 160 D C -1.097 175.183 176.300 -0.034 0.000 1.088 160 D CA 0.124 54.096 54.000 -0.048 0.000 0.854 160 D CB 1.163 41.944 40.800 -0.031 0.000 1.076 160 D HN 0.083 nan 8.370 nan 0.000 0.533 161 S N 1.322 117.019 115.700 -0.004 0.000 2.568 161 S HA 0.484 4.954 4.470 0.001 0.000 0.302 161 S C 0.386 174.987 174.600 0.002 0.000 1.082 161 S CA -0.761 57.463 58.200 0.040 0.000 1.009 161 S CB 1.818 65.119 63.200 0.170 0.000 1.069 161 S HN 0.607 nan 8.310 nan 0.000 0.500 162 T N -0.507 114.040 114.554 -0.012 0.000 2.766 162 T HA 0.181 4.531 4.350 0.001 0.000 0.295 162 T C 0.493 175.174 174.700 -0.032 0.000 1.024 162 T CA -0.171 61.916 62.100 -0.022 0.000 1.018 162 T CB 0.173 69.017 68.868 -0.039 0.000 1.002 162 T HN 0.388 nan 8.240 nan 0.000 0.532 163 D N -0.000 120.401 120.400 0.001 0.000 2.144 163 D HA -0.058 4.583 4.640 0.001 0.000 0.199 163 D C 2.148 178.413 176.300 -0.058 0.000 0.984 163 D CA 0.902 54.923 54.000 0.035 0.000 0.834 163 D CB -0.079 40.785 40.800 0.106 0.000 0.955 163 D HN 0.595 nan 8.370 nan 0.000 0.465 164 E N 0.658 120.801 120.200 -0.094 0.000 2.110 164 E HA -0.154 4.196 4.350 0.001 0.000 0.193 164 E C 1.961 178.432 176.600 -0.216 0.000 0.988 164 E CA 0.724 57.028 56.400 -0.160 0.000 0.804 164 E CB -0.063 29.557 29.700 -0.133 0.000 0.745 164 E HN 0.525 nan 8.360 nan 0.000 0.458 165 E N 0.407 120.484 120.200 -0.205 0.000 2.072 165 E HA -0.088 4.263 4.350 0.001 0.000 0.190 165 E C 2.358 178.700 176.600 -0.430 0.000 0.982 165 E CA 0.491 56.681 56.400 -0.351 0.000 0.803 165 E CB -0.093 29.466 29.700 -0.233 0.000 0.755 165 E HN 0.171 nan 8.360 nan 0.000 0.453 166 L N 1.277 122.408 121.223 -0.154 0.000 2.079 166 L HA -0.220 4.121 4.340 0.001 0.000 0.210 166 L C 2.359 179.191 176.870 -0.063 0.000 1.081 166 L CA 1.220 56.032 54.840 -0.047 0.000 0.752 166 L CB -0.399 41.498 42.059 -0.270 0.000 0.896 166 L HN 0.071 nan 8.230 nan 0.000 0.433 167 K N 0.132 120.445 120.400 -0.146 0.000 2.026 167 K HA -0.204 4.117 4.320 0.001 0.000 0.208 167 K C 2.370 178.873 176.600 -0.162 0.000 1.048 167 K CA 1.778 57.931 56.287 -0.224 0.000 0.929 167 K CB -0.512 31.579 32.500 -0.681 0.000 0.713 167 K HN 0.435 nan 8.250 nan 0.000 0.439 168 E N 1.432 121.472 120.200 -0.267 0.000 2.070 168 E HA -0.226 4.124 4.350 0.001 0.000 0.197 168 E C 1.897 178.389 176.600 -0.181 0.000 1.004 168 E CA 1.770 58.010 56.400 -0.266 0.000 0.805 168 E CB -1.132 28.342 29.700 -0.377 0.000 0.744 168 E HN 0.374 nan 8.360 nan 0.000 0.451 169 Y N 0.318 120.562 120.300 -0.093 0.000 2.145 169 Y HA -0.030 4.520 4.550 0.001 0.000 0.286 169 Y C 2.505 178.349 175.900 -0.093 0.000 1.145 169 Y CA 1.252 59.286 58.100 -0.110 0.000 1.148 169 Y CB -0.750 37.594 38.460 -0.194 0.000 0.981 169 Y HN 0.165 nan 8.280 nan 0.000 0.507 170 L N -0.585 120.701 121.223 0.105 0.000 2.042 170 L HA -0.255 4.086 4.340 0.001 0.000 0.210 170 L C 2.666 179.515 176.870 -0.035 0.000 1.076 170 L CA 1.701 56.594 54.840 0.088 0.000 0.749 170 L CB -0.399 41.786 42.059 0.211 0.000 0.893 170 L HN 0.079 nan 8.230 nan 0.000 0.432 171 R N 0.601 120.999 120.500 -0.171 0.000 2.066 171 R HA -0.119 4.221 4.340 0.001 0.000 0.232 171 R C 2.113 178.356 176.300 -0.094 0.000 1.131 171 R CA 1.626 57.530 56.100 -0.327 0.000 0.955 171 R CB -0.824 29.301 30.300 -0.292 0.000 0.851 171 R HN 0.234 nan 8.270 nan 0.000 0.432 172 L N 0.132 121.334 121.223 -0.035 0.000 2.042 172 L HA -0.163 4.177 4.340 0.001 0.000 0.210 172 L C 2.244 179.135 176.870 0.035 0.000 1.076 172 L CA 0.952 55.800 54.840 0.013 0.000 0.749 172 L CB -0.583 41.502 42.059 0.044 0.000 0.893 172 L HN 0.229 nan 8.230 nan 0.000 0.432 173 L N -0.945 120.303 121.223 0.042 0.000 2.109 173 L HA -0.130 4.210 4.340 0.001 0.000 0.207 173 L C 2.687 179.597 176.870 0.066 0.000 1.086 173 L CA 1.649 56.518 54.840 0.049 0.000 0.760 173 L CB -0.507 41.575 42.059 0.039 0.000 0.910 173 L HN 0.144 nan 8.230 nan 0.000 0.437 174 S N -0.846 114.906 115.700 0.086 0.000 2.399 174 S HA -0.178 4.293 4.470 0.001 0.000 0.231 174 S C 1.610 176.268 174.600 0.097 0.000 1.022 174 S CA 1.349 59.626 58.200 0.129 0.000 0.983 174 S CB -0.392 62.966 63.200 0.263 0.000 0.803 174 S HN 0.535 nan 8.310 nan 0.000 0.480 175 D N 1.150 121.592 120.400 0.070 0.000 2.263 175 D HA -0.021 4.620 4.640 0.001 0.000 0.208 175 D C 1.580 177.911 176.300 0.052 0.000 0.971 175 D CA 0.799 54.833 54.000 0.057 0.000 0.867 175 D CB -0.132 40.692 40.800 0.040 0.000 0.929 175 D HN 0.525 nan 8.370 nan 0.000 0.492 176 K N -0.547 119.886 120.400 0.054 0.000 2.525 176 K HA 0.178 4.499 4.320 0.001 0.000 0.192 176 K C 1.287 177.919 176.600 0.053 0.000 1.029 176 K CA 0.486 56.805 56.287 0.054 0.000 1.029 176 K CB 0.886 33.420 32.500 0.057 0.000 0.814 176 K HN 0.171 nan 8.250 nan 0.000 0.503 177 G N 0.949 109.780 108.800 0.053 0.000 4.241 177 G HA2 -0.129 3.831 3.960 0.001 0.000 0.193 177 G HA3 -0.129 3.831 3.960 0.001 0.000 0.193 177 G C -2.523 172.405 174.900 0.046 0.000 1.789 177 G CA -0.856 44.272 45.100 0.046 0.000 1.025 177 G HN 0.054 nan 8.290 nan 0.000 0.346 178 P HA 0.236 nan 4.420 nan 0.000 0.266 178 P C 0.619 177.948 177.300 0.048 0.000 1.215 178 P CA 0.309 63.438 63.100 0.048 0.000 0.763 178 P CB 1.211 32.947 31.700 0.059 0.000 0.806 179 Q N 2.913 122.723 119.800 0.018 0.000 2.096 179 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 179 Q C -0.127 175.848 176.000 -0.042 0.000 0.982 179 Q CA 1.346 57.139 55.803 -0.016 0.000 0.850 179 Q CB 0.165 28.880 28.738 -0.038 0.000 0.901 179 Q HN 0.243 nan 8.270 nan 0.000 0.422 180 V N 1.249 121.155 119.914 -0.013 0.000 2.409 180 V HA 0.333 4.453 4.120 0.001 0.000 0.291 180 V C -0.720 175.410 176.094 0.061 0.000 1.020 180 V CA -0.619 61.679 62.300 -0.003 0.000 0.848 180 V CB 1.821 33.630 31.823 -0.022 0.000 0.990 180 V HN -0.033 nan 8.190 nan 0.000 0.430 181 V N 6.739 126.721 119.914 0.114 0.000 2.448 181 V HA 0.548 4.669 4.120 0.001 0.000 0.295 181 V C -0.351 175.840 176.094 0.162 0.000 1.025 181 V CA -0.411 61.970 62.300 0.135 0.000 0.859 181 V CB 1.859 33.773 31.823 0.153 0.000 0.988 181 V HN 0.697 nan 8.190 nan 0.000 0.431 182 I N 5.957 126.621 120.570 0.157 0.000 2.389 182 I HA 0.488 4.659 4.170 0.001 0.000 0.288 182 I C -0.520 175.698 176.117 0.167 0.000 0.999 182 I CA -0.313 61.106 61.300 0.199 0.000 1.129 182 I CB 1.736 39.885 38.000 0.247 0.000 1.288 182 I HN 0.431 nan 8.210 nan 0.000 0.444 183 I N 5.762 126.431 120.570 0.165 0.000 2.315 183 I HA 0.310 4.481 4.170 0.001 0.000 0.291 183 I C 0.643 176.810 176.117 0.084 0.000 1.006 183 I CA -0.343 61.013 61.300 0.092 0.000 1.265 183 I CB 1.439 39.456 38.000 0.028 0.000 1.387 183 I HN 0.573 nan 8.210 nan 0.000 0.475 184 T N 0.657 115.209 114.554 -0.003 0.000 2.944 184 T HA 0.389 4.739 4.350 0.001 0.000 0.284 184 T C 0.398 175.083 174.700 -0.025 0.000 1.010 184 T CA -0.719 61.322 62.100 -0.099 0.000 1.025 184 T CB 1.466 70.167 68.868 -0.279 0.000 1.079 184 T HN 0.611 nan 8.240 nan 0.000 0.516 185 S N -0.733 114.952 115.700 -0.026 0.000 3.711 185 S HA -0.094 4.377 4.470 0.001 0.000 0.374 185 S C -0.059 174.557 174.600 0.027 0.000 0.969 185 S CA 0.156 58.362 58.200 0.010 0.000 1.198 185 S CB -2.059 61.156 63.200 0.024 0.000 0.903 185 S HN 0.892 nan 8.310 nan 0.000 0.493 186 V N 3.285 123.234 119.914 0.058 0.000 2.350 186 V HA 0.385 4.506 4.120 0.001 0.000 0.276 186 V C -1.415 174.718 176.094 0.065 0.000 1.028 186 V CA -1.871 60.462 62.300 0.056 0.000 0.860 186 V CB 1.196 33.065 31.823 0.076 0.000 0.990 186 V HN 0.246 nan 8.190 nan 0.000 0.453 187 P HA 0.128 nan 4.420 nan 0.000 0.269 187 P C 0.229 177.557 177.300 0.045 0.000 1.217 187 P CA 0.262 63.360 63.100 -0.002 0.000 0.783 187 P CB 1.438 33.126 31.700 -0.021 0.000 0.898 188 V N 0.843 120.780 119.914 0.037 0.000 3.903 188 V HA 0.439 4.560 4.120 0.001 0.000 0.195 188 V C 1.217 177.337 176.094 0.043 0.000 1.139 188 V CA 1.474 63.812 62.300 0.064 0.000 1.431 188 V CB -1.006 30.857 31.823 0.067 0.000 1.678 188 V HN 0.980 nan 8.190 nan 0.000 0.469 194 K N 0.545 121.029 120.400 0.140 0.000 2.498 194 K HA 0.636 4.956 4.320 0.001 0.000 0.254 194 K C -0.780 175.871 176.600 0.085 0.000 0.933 194 K CA 0.169 56.526 56.287 0.116 0.000 0.806 194 K CB 2.694 35.238 32.500 0.073 0.000 1.301 194 K HN 0.465 nan 8.250 nan 0.000 0.432 195 T N 0.037 114.655 114.554 0.108 0.000 2.887 195 T HA 0.770 5.121 4.350 0.001 0.000 0.292 195 T C -1.240 173.516 174.700 0.094 0.000 1.087 195 T CA -0.471 61.672 62.100 0.071 0.000 1.009 195 T CB 1.265 70.180 68.868 0.078 0.000 1.203 195 T HN 0.359 nan 8.240 nan 0.000 0.518 196 S N 0.493 116.258 115.700 0.108 0.000 2.540 196 S HA 0.680 5.151 4.470 0.001 0.000 0.275 196 S C -1.040 173.665 174.600 0.175 0.000 1.123 196 S CA -0.649 57.638 58.200 0.144 0.000 0.907 196 S CB 1.436 64.793 63.200 0.261 0.000 1.081 196 S HN 0.866 nan 8.310 nan 0.000 0.476 197 V N 1.525 121.524 119.914 0.141 0.000 2.555 197 V HA 0.790 4.910 4.120 0.001 0.000 0.302 197 V C -1.717 174.492 176.094 0.191 0.000 1.038 197 V CA -0.546 61.868 62.300 0.191 0.000 0.887 197 V CB 0.984 32.900 31.823 0.154 0.000 0.991 197 V HN 0.788 nan 8.190 nan 0.000 0.434 198 Y N 2.133 122.516 120.300 0.139 0.000 2.549 198 Y HA 0.927 5.478 4.550 0.002 0.000 0.339 198 Y C 0.381 176.407 175.900 0.210 0.000 1.053 198 Y CA -0.177 58.033 58.100 0.183 0.000 1.105 198 Y CB 2.450 41.003 38.460 0.155 0.000 1.258 198 Y HN 1.166 nan 8.280 nan 0.000 0.478 199 A N 1.577 124.645 122.820 0.413 0.000 2.574 199 A HA 0.671 4.992 4.320 0.001 0.000 0.297 199 A C -2.525 175.275 177.584 0.360 0.000 1.062 199 A CA -0.656 51.590 52.037 0.349 0.000 0.686 199 A CB 1.326 20.501 19.000 0.292 0.000 1.285 199 A HN 0.641 nan 8.150 nan 0.000 0.403 200 Y N 1.888 122.241 120.300 0.088 0.000 2.462 200 Y HA 0.706 5.257 4.550 0.001 0.000 0.346 200 Y C -0.860 174.985 175.900 -0.092 0.000 0.976 200 Y CA -1.220 56.782 58.100 -0.164 0.000 1.044 200 Y CB 1.929 40.213 38.460 -0.293 0.000 1.230 200 Y HN 0.672 nan 8.280 nan 0.000 0.455 201 N N 4.620 122.761 118.700 -0.932 0.000 2.448 201 N HA 0.255 4.995 4.740 0.001 0.000 0.279 201 N C 0.409 175.262 175.510 -1.095 0.000 1.025 201 N CA -0.505 52.141 53.050 -0.673 0.000 0.898 201 N CB 1.539 39.876 38.487 -0.250 0.000 1.303 201 N HN 0.963 nan 8.380 nan 0.000 0.495 202 R N 2.256 122.310 120.500 -0.743 0.000 2.120 202 R HA -0.056 4.285 4.340 0.001 0.000 0.234 202 R C 0.316 176.466 176.300 -0.249 0.000 1.123 202 R CA 1.018 56.866 56.100 -0.419 0.000 0.975 202 R CB 0.140 30.390 30.300 -0.083 0.000 0.866 202 R HN 0.620 nan 8.270 nan 0.000 0.446 203 Q N -0.343 119.331 119.800 -0.210 0.000 2.281 203 Q HA 0.113 4.453 4.340 0.001 0.000 0.267 203 Q C 0.168 176.097 176.000 -0.119 0.000 1.053 203 Q CA 0.726 56.456 55.803 -0.121 0.000 0.905 203 Q CB 0.665 29.352 28.738 -0.085 0.000 1.195 203 Q HN 0.537 nan 8.270 nan 0.000 0.398 204 G N 4.495 113.249 108.800 -0.076 0.000 2.212 204 G HA2 -0.407 3.554 3.960 0.001 0.000 0.266 204 G HA3 -0.407 3.554 3.960 0.001 0.000 0.266 204 G C 0.381 175.236 174.900 -0.075 0.000 0.978 204 G CA 0.372 45.441 45.100 -0.053 0.000 0.632 204 G HN 1.017 nan 8.290 nan 0.000 0.537 205 N N -0.856 117.754 118.700 -0.150 0.000 2.738 205 N HA -0.186 4.555 4.740 0.001 0.000 0.249 205 N C 0.219 175.667 175.510 -0.103 0.000 1.047 205 N CA 1.516 54.518 53.050 -0.081 0.000 0.707 205 N CB -0.472 38.076 38.487 0.102 0.000 0.937 205 N HN 0.778 nan 8.380 nan 0.000 0.545 206 R N 0.974 121.258 120.500 -0.360 0.000 2.532 206 R HA 0.443 4.784 4.340 0.001 0.000 0.295 206 R C -0.669 175.320 176.300 -0.518 0.000 0.968 206 R CA -0.330 55.545 56.100 -0.375 0.000 0.916 206 R CB 0.617 30.692 30.300 -0.374 0.000 1.124 206 R HN 0.229 nan 8.270 nan 0.000 0.463 207 Y N 0.566 120.617 120.300 -0.415 0.000 2.376 207 Y HA 0.408 4.959 4.550 0.001 0.000 0.340 207 Y C -0.455 175.147 175.900 -0.496 0.000 0.965 207 Y CA -0.561 57.401 58.100 -0.230 0.000 1.078 207 Y CB 1.626 40.083 38.460 -0.006 0.000 1.193 207 Y HN 0.486 nan 8.280 nan 0.000 0.452 208 W N 3.013 124.430 121.300 0.194 0.000 2.864 208 W HA 0.703 5.366 4.660 0.005 0.000 0.343 208 W C -0.779 175.741 176.519 0.003 0.000 1.109 208 W CA -1.051 56.337 57.345 0.073 0.000 1.192 208 W CB 1.945 31.397 29.460 -0.013 0.000 1.426 208 W HN 0.293 nan 8.180 nan 0.000 0.529 209 K N 0.232 120.743 120.400 0.186 0.000 2.502 209 K HA 0.833 5.154 4.320 0.001 0.000 0.257 209 K C -2.110 174.510 176.600 0.032 0.000 0.938 209 K CA -0.807 55.411 56.287 -0.116 0.000 0.819 209 K CB 2.306 34.421 32.500 -0.642 0.000 1.333 209 K HN 0.373 nan 8.250 nan 0.000 0.434 210 V N 1.795 121.715 119.914 0.010 0.000 2.588 210 V HA 0.434 4.555 4.120 0.001 0.000 0.304 210 V C -0.870 175.249 176.094 0.042 0.000 1.042 210 V CA -0.532 61.814 62.300 0.077 0.000 0.877 210 V CB 2.148 34.051 31.823 0.134 0.000 0.996 210 V HN 0.951 nan 8.190 nan 0.000 0.425 211 T N 3.932 118.515 114.554 0.048 0.000 2.829 211 T HA 0.663 5.013 4.350 0.001 0.000 0.280 211 T C -0.495 174.244 174.700 0.065 0.000 0.999 211 T CA -0.406 61.726 62.100 0.053 0.000 0.983 211 T CB 1.189 70.082 68.868 0.041 0.000 0.968 211 T HN 1.045 nan 8.240 nan 0.000 0.446 212 C N 2.170 121.516 119.300 0.077 0.000 3.291 212 C HA 0.841 5.301 4.460 0.001 0.000 0.316 212 C C -3.087 171.952 174.990 0.081 0.000 1.391 212 C CA -2.695 56.367 59.018 0.073 0.000 1.394 212 C CB 0.835 28.623 27.740 0.081 0.000 1.744 212 C HN 0.518 nan 8.230 nan 0.000 0.461 213 P HA 0.139 nan 4.420 nan 0.000 0.266 213 P C -1.441 175.918 177.300 0.099 0.000 1.193 213 P CA 0.538 63.672 63.100 0.056 0.000 0.770 213 P CB 0.004 31.704 31.700 -0.001 0.000 0.836 214 Y N 3.496 123.781 120.300 -0.025 0.000 2.328 214 Y HA 0.505 5.056 4.550 0.001 0.000 0.333 214 Y C -1.379 174.470 175.900 -0.085 0.000 0.958 214 Y CA -1.006 57.077 58.100 -0.029 0.000 1.167 214 Y CB 0.542 39.002 38.460 0.000 0.000 1.151 214 Y HN 0.107 nan 8.280 nan 0.000 0.470 215 L N 9.039 129.784 121.223 -0.798 0.000 2.307 215 L HA 0.484 4.824 4.340 0.001 0.000 0.282 215 L C -2.085 174.158 176.870 -1.045 0.000 1.051 215 L CA -1.946 52.362 54.840 -0.887 0.000 0.804 215 L CB 1.079 42.620 42.059 -0.864 0.000 1.197 215 L HN 0.563 nan 8.230 nan 0.000 0.431 216 P HA 0.284 nan 4.420 nan 0.000 0.244 216 P C -1.110 176.202 177.300 0.020 0.000 1.769 216 P CA 0.029 62.972 63.100 -0.262 0.000 1.102 216 P CB 0.399 32.102 31.700 0.005 0.000 1.937 217 A N 2.151 124.940 122.820 -0.051 0.000 2.540 217 A HA 0.474 4.795 4.320 0.001 0.000 0.297 217 A C -1.586 175.906 177.584 -0.154 0.000 1.056 217 A CA -0.663 51.329 52.037 -0.076 0.000 0.700 217 A CB 0.975 19.957 19.000 -0.029 0.000 1.280 217 A HN 0.472 nan 8.150 nan 0.000 0.398 218 H N 1.139 120.035 119.070 -0.290 0.000 2.519 218 H HA 0.665 5.222 4.556 0.002 0.000 0.316 218 H C -1.899 173.223 175.328 -0.343 0.000 1.065 218 H CA -0.373 55.564 56.048 -0.184 0.000 1.264 218 H CB 0.420 30.139 29.762 -0.071 0.000 1.413 218 H HN 0.482 nan 8.280 nan 0.000 0.465 219 Y N 6.089 126.180 120.300 -0.349 0.000 2.388 219 Y HA 0.302 4.855 4.550 0.004 0.000 0.328 219 Y C -2.205 173.387 175.900 -0.514 0.000 0.963 219 Y CA -2.961 54.954 58.100 -0.310 0.000 1.240 219 Y CB 1.134 39.556 38.460 -0.063 0.000 1.118 219 Y HN 0.681 nan 8.280 nan 0.000 0.484 220 P HA 0.094 nan 4.420 nan 0.000 0.265 220 P C 0.903 178.094 177.300 -0.182 0.000 1.187 220 P CA 1.362 64.194 63.100 -0.446 0.000 0.766 220 P CB 0.724 31.970 31.700 -0.757 0.000 0.820 221 G N 1.602 110.348 108.800 -0.091 0.000 2.194 221 G HA2 -0.272 3.688 3.960 0.001 0.000 0.236 221 G HA3 -0.272 3.688 3.960 0.001 0.000 0.236 221 G C 1.187 176.143 174.900 0.094 0.000 0.987 221 G CA 0.451 45.564 45.100 0.022 0.000 0.635 221 G HN 0.461 nan 8.290 nan 0.000 0.520 222 T N 0.680 115.293 114.554 0.100 0.000 2.746 222 T HA 0.061 4.411 4.350 0.001 0.000 0.267 222 T C 2.507 177.339 174.700 0.220 0.000 1.039 222 T CA 2.311 64.510 62.100 0.164 0.000 1.142 222 T CB -0.523 68.449 68.868 0.172 0.000 0.866 222 T HN 0.895 nan 8.240 nan 0.000 0.444 223 G N 1.546 110.472 108.800 0.209 0.000 2.402 223 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 223 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 223 G C 1.313 176.402 174.900 0.315 0.000 1.162 223 G CA 0.797 46.050 45.100 0.256 0.000 0.777 223 G HN 0.395 nan 8.290 nan 0.000 0.539 224 D N 0.319 120.876 120.400 0.262 0.000 2.144 224 D HA -0.069 4.572 4.640 0.001 0.000 0.200 224 D C 2.680 179.127 176.300 0.245 0.000 0.978 224 D CA 1.378 55.539 54.000 0.268 0.000 0.833 224 D CB -0.430 40.462 40.800 0.153 0.000 0.961 224 D HN 0.225 nan 8.370 nan 0.000 0.470 225 T N 0.851 115.541 114.554 0.227 0.000 2.708 225 T HA -0.149 4.201 4.350 0.001 0.000 0.266 225 T C 1.724 176.570 174.700 0.243 0.000 1.037 225 T CA 0.636 62.875 62.100 0.232 0.000 1.146 225 T CB -0.541 68.483 68.868 0.261 0.000 0.865 225 T HN 0.089 nan 8.240 nan 0.000 0.435 226 F N 2.134 122.175 119.950 0.152 0.000 2.043 226 F HA -0.216 4.312 4.527 0.003 0.000 0.297 226 F C 2.482 178.316 175.800 0.056 0.000 1.121 226 F CA 1.726 59.800 58.000 0.122 0.000 1.199 226 F CB -0.821 38.256 39.000 0.129 0.000 0.968 226 F HN 0.067 nan 8.300 nan 0.000 0.478 227 T N -0.669 113.988 114.554 0.172 0.000 2.951 227 T HA -0.101 4.249 4.350 0.001 0.000 0.268 227 T C 2.134 176.671 174.700 -0.272 0.000 1.073 227 T CA 1.252 63.331 62.100 -0.034 0.000 1.134 227 T CB -0.293 68.667 68.868 0.153 0.000 0.884 227 T HN 0.233 nan 8.240 nan 0.000 0.479 228 S N 1.088 116.739 115.700 -0.082 0.000 2.382 228 S HA -0.071 4.399 4.470 0.001 0.000 0.228 228 S C 2.272 176.753 174.600 -0.199 0.000 1.027 228 S CA 0.768 58.912 58.200 -0.094 0.000 0.991 228 S CB -0.363 62.877 63.200 0.067 0.000 0.823 228 S HN 0.300 nan 8.310 nan 0.000 0.469 229 V N 2.190 121.958 119.914 -0.243 0.000 2.379 229 V HA -0.096 4.025 4.120 0.001 0.000 0.245 229 V C 2.204 178.099 176.094 -0.333 0.000 1.044 229 V CA 1.000 63.109 62.300 -0.317 0.000 1.036 229 V CB -0.598 31.002 31.823 -0.371 0.000 0.664 229 V HN 0.393 nan 8.190 nan 0.000 0.453 230 I N 0.687 120.995 120.570 -0.437 0.000 2.151 230 I HA -0.264 3.907 4.170 0.001 0.000 0.243 230 I C 2.551 178.485 176.117 -0.305 0.000 1.080 230 I CA 2.185 63.246 61.300 -0.398 0.000 1.339 230 I CB -1.633 36.108 38.000 -0.431 0.000 1.039 230 I HN 0.342 nan 8.210 nan 0.000 0.409 231 T N 0.524 114.874 114.554 -0.340 0.000 2.708 231 T HA -0.106 4.245 4.350 0.001 0.000 0.266 231 T C 1.870 176.390 174.700 -0.301 0.000 1.037 231 T CA 1.572 63.469 62.100 -0.340 0.000 1.146 231 T CB -0.706 67.894 68.868 -0.447 0.000 0.865 231 T HN 0.541 nan 8.240 nan 0.000 0.435 232 G N 0.390 109.049 108.800 -0.236 0.000 2.421 232 G HA2 -0.143 3.818 3.960 0.001 0.000 0.217 232 G HA3 -0.143 3.818 3.960 0.001 0.000 0.217 232 G C 1.840 176.715 174.900 -0.041 0.000 1.143 232 G CA 1.073 46.102 45.100 -0.119 0.000 0.784 232 G HN 0.527 nan 8.290 nan 0.000 0.541 233 S N -0.229 115.404 115.700 -0.112 0.000 2.356 233 S HA 0.072 4.543 4.470 0.001 0.000 0.223 233 S C 1.537 176.076 174.600 -0.102 0.000 1.032 233 S CA 0.104 58.245 58.200 -0.098 0.000 1.005 233 S CB -0.362 62.752 63.200 -0.145 0.000 0.867 233 S HN 0.233 nan 8.310 nan 0.000 0.449 237 G N 1.338 110.135 108.800 -0.005 0.000 2.159 237 G HA2 -0.182 3.779 3.960 0.001 0.000 0.227 237 G HA3 -0.182 3.779 3.960 0.001 0.000 0.227 237 G C -0.400 174.471 174.900 -0.049 0.000 0.986 237 G CA 0.101 45.186 45.100 -0.026 0.000 0.651 237 G HN 0.203 nan 8.290 nan 0.000 0.523 238 D N 1.362 121.723 120.400 -0.064 0.000 2.399 238 D HA 0.462 5.103 4.640 0.001 0.000 0.241 238 D C 1.337 177.557 176.300 -0.134 0.000 1.133 238 D CA 0.729 54.673 54.000 -0.093 0.000 0.890 238 D CB 1.243 41.981 40.800 -0.102 0.000 1.201 238 D HN 0.600 nan 8.370 nan 0.000 0.432 239 S N 1.277 116.877 115.700 -0.167 0.000 2.576 239 S HA -0.053 4.418 4.470 0.001 0.000 0.272 239 S C 1.243 175.646 174.600 -0.328 0.000 1.352 239 S CA -0.718 57.336 58.200 -0.244 0.000 1.021 239 S CB 0.626 63.642 63.200 -0.307 0.000 0.887 239 S HN 0.408 nan 8.310 nan 0.000 0.542 240 L N 1.953 122.951 121.223 -0.376 0.000 1.990 240 L HA 0.132 4.473 4.340 0.001 0.000 0.213 240 L C -1.515 175.017 176.870 -0.563 0.000 1.072 240 L CA 1.703 56.308 54.840 -0.392 0.000 0.755 240 L CB -1.712 40.172 42.059 -0.292 0.000 0.889 240 L HN 0.621 nan 8.230 nan 0.000 0.432 244 L N 0.558 121.709 121.223 -0.120 0.000 2.042 244 L HA -0.178 4.163 4.340 0.001 0.000 0.210 244 L C 2.170 179.081 176.870 0.067 0.000 1.076 244 L CA 1.971 56.818 54.840 0.010 0.000 0.749 244 L CB -0.450 41.640 42.059 0.051 0.000 0.893 244 L HN 0.441 nan 8.230 nan 0.000 0.432 245 D N -0.064 120.365 120.400 0.049 0.000 2.097 245 D HA -0.138 4.503 4.640 0.001 0.000 0.197 245 D C 2.372 178.715 176.300 0.071 0.000 0.984 245 D CA 1.093 55.148 54.000 0.092 0.000 0.826 245 D CB 0.068 40.944 40.800 0.127 0.000 0.973 245 D HN 0.222 nan 8.370 nan 0.000 0.460 246 R N 0.518 121.029 120.500 0.019 0.000 2.083 246 R HA -0.095 4.245 4.340 0.001 0.000 0.237 246 R C 2.347 178.671 176.300 0.040 0.000 1.137 246 R CA 1.349 57.458 56.100 0.015 0.000 0.951 246 R CB -0.300 29.971 30.300 -0.048 0.000 0.851 246 R HN 0.072 nan 8.270 nan 0.000 0.434 247 A N 0.758 123.550 122.820 -0.047 0.000 1.902 247 A HA -0.173 4.148 4.320 0.001 0.000 0.217 247 A C 2.299 180.011 177.584 0.214 0.000 1.181 247 A CA 2.079 54.076 52.037 -0.066 0.000 0.623 247 A CB -0.909 17.756 19.000 -0.559 0.000 0.818 247 A HN 0.541 nan 8.150 nan 0.000 0.443 248 T N -2.203 112.514 114.554 0.271 0.000 2.777 248 T HA -0.169 4.181 4.350 0.001 0.000 0.266 248 T C 1.906 176.734 174.700 0.214 0.000 1.040 248 T CA 1.459 63.753 62.100 0.323 0.000 1.141 248 T CB -0.422 68.609 68.868 0.272 0.000 0.868 248 T HN 0.579 nan 8.240 nan 0.000 0.444 249 Q N -0.261 119.642 119.800 0.171 0.000 2.119 249 Q HA 0.050 4.391 4.340 0.001 0.000 0.201 249 Q C 1.988 178.072 176.000 0.139 0.000 0.972 249 Q CA 1.251 57.130 55.803 0.127 0.000 0.847 249 Q CB -0.331 28.469 28.738 0.103 0.000 0.903 249 Q HN 0.587 nan 8.270 nan 0.000 0.433 250 F N 1.484 121.457 119.950 0.039 0.000 2.075 250 F HA -0.252 4.272 4.527 -0.006 0.000 0.297 250 F C 1.903 177.726 175.800 0.038 0.000 1.113 250 F CA 1.103 59.118 58.000 0.026 0.000 1.218 250 F CB -0.119 38.887 39.000 0.010 0.000 0.984 250 F HN -0.028 nan 8.300 nan 0.000 0.472 251 I N 0.176 120.834 120.570 0.147 0.000 2.163 251 I HA -0.275 3.896 4.170 0.001 0.000 0.243 251 I C 2.482 178.567 176.117 -0.054 0.000 1.085 251 I CA 1.226 62.551 61.300 0.043 0.000 1.347 251 I CB -1.613 36.519 38.000 0.220 0.000 1.044 251 I HN 0.277 nan 8.210 nan 0.000 0.408 252 L N 0.872 122.098 121.223 0.004 0.000 2.042 252 L HA -0.234 4.106 4.340 0.001 0.000 0.210 252 L C 2.573 179.389 176.870 -0.089 0.000 1.076 252 L CA 1.832 56.658 54.840 -0.024 0.000 0.749 252 L CB -0.808 41.260 42.059 0.015 0.000 0.893 252 L HN 0.266 nan 8.230 nan 0.000 0.432 253 Q N -0.921 118.808 119.800 -0.119 0.000 2.096 253 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 253 Q C 2.106 177.972 176.000 -0.223 0.000 0.982 253 Q CA 1.608 57.318 55.803 -0.156 0.000 0.850 253 Q CB -0.636 28.009 28.738 -0.155 0.000 0.901 253 Q HN 0.683 nan 8.270 nan 0.000 0.422 254 G N 0.581 109.176 108.800 -0.342 0.000 2.402 254 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 254 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 254 G C 1.393 176.118 174.900 -0.292 0.000 1.162 254 G CA 0.593 45.482 45.100 -0.352 0.000 0.777 254 G HN 0.227 nan 8.290 nan 0.000 0.539 255 I N 0.159 120.582 120.570 -0.246 0.000 2.179 255 I HA -0.142 4.029 4.170 0.001 0.000 0.242 255 I C 2.978 179.033 176.117 -0.102 0.000 1.088 255 I CA 0.735 61.910 61.300 -0.209 0.000 1.357 255 I CB -0.137 37.827 38.000 -0.060 0.000 1.051 255 I HN 0.004 nan 8.210 nan 0.000 0.409 256 R N 0.939 121.380 120.500 -0.098 0.000 2.091 256 R HA -0.124 4.216 4.340 0.001 0.000 0.238 256 R C 2.263 178.525 176.300 -0.064 0.000 1.136 256 R CA 1.603 57.665 56.100 -0.064 0.000 0.959 256 R CB -0.987 29.270 30.300 -0.073 0.000 0.856 256 R HN 0.390 nan 8.270 nan 0.000 0.437 257 A N -0.057 122.706 122.820 -0.096 0.000 2.121 257 A HA -0.079 4.242 4.320 0.001 0.000 0.218 257 A C 1.835 179.395 177.584 -0.041 0.000 1.154 257 A CA 1.668 53.662 52.037 -0.073 0.000 0.679 257 A CB -0.195 18.757 19.000 -0.079 0.000 0.795 257 A HN 0.319 nan 8.150 nan 0.000 0.458 258 T N -2.151 112.342 114.554 -0.102 0.000 3.045 258 T HA 0.090 4.441 4.350 0.001 0.000 0.239 258 T C 1.487 176.192 174.700 0.008 0.000 1.008 258 T CA 0.603 62.611 62.100 -0.154 0.000 1.143 258 T CB -0.360 68.224 68.868 -0.474 0.000 0.894 258 T HN 0.356 nan 8.240 nan 0.000 0.451 259 F N 2.589 122.513 119.950 -0.043 0.000 2.236 259 F HA -0.001 4.526 4.527 -0.000 0.000 0.302 259 F C 2.144 177.931 175.800 -0.022 0.000 1.073 259 F CA 1.202 59.232 58.000 0.050 0.000 1.336 259 F CB -0.351 38.675 39.000 0.044 0.000 1.040 259 F HN 0.230 nan 8.300 nan 0.000 0.507 260 G N -1.814 106.946 108.800 -0.067 0.000 2.744 260 G HA2 -0.123 3.838 3.960 0.001 0.000 0.211 260 G HA3 -0.123 3.838 3.960 0.001 0.000 0.211 260 G C -0.173 174.547 174.900 -0.300 0.000 1.143 260 G CA -0.093 44.876 45.100 -0.219 0.000 0.788 260 G HN 0.274 nan 8.290 nan 0.000 0.534 261 Y N 0.903 121.161 120.300 -0.071 0.000 2.352 261 Y HA 0.369 4.918 4.550 -0.001 0.000 0.326 261 Y C 0.358 176.258 175.900 -0.001 0.000 1.166 261 Y CA -1.487 56.597 58.100 -0.026 0.000 1.182 261 Y CB 0.875 39.326 38.460 -0.014 0.000 1.216 261 Y HN -0.064 nan 8.280 nan 0.000 0.474 262 E N 2.732 123.044 120.200 0.188 0.000 2.415 262 E HA -0.007 4.343 4.350 0.001 0.000 0.260 262 E C -1.335 175.411 176.600 0.243 0.000 1.016 262 E CA 0.414 56.897 56.400 0.138 0.000 0.924 262 E CB 0.073 29.823 29.700 0.083 0.000 0.961 262 E HN 0.581 nan 8.360 nan 0.000 0.459 263 Y N 1.407 121.733 120.300 0.043 0.000 2.558 263 Y HA 0.141 4.693 4.550 0.003 0.000 0.333 263 Y C -1.325 174.606 175.900 0.053 0.000 1.125 263 Y CA -1.315 56.824 58.100 0.066 0.000 1.039 263 Y CB 1.728 40.267 38.460 0.132 0.000 1.331 263 Y HN 0.289 nan 8.280 nan 0.000 0.456 264 D N 3.400 123.475 120.400 -0.542 0.000 2.396 264 D HA 0.186 4.827 4.640 0.001 0.000 0.225 264 D C 0.078 176.121 176.300 -0.429 0.000 1.121 264 D CA 0.044 53.832 54.000 -0.354 0.000 0.853 264 D CB 0.705 41.358 40.800 -0.244 0.000 1.043 264 D HN 0.619 nan 8.370 nan 0.000 0.500 265 N N 2.953 121.594 118.700 -0.098 0.000 2.364 265 N HA -0.081 4.660 4.740 0.001 0.000 0.183 265 N C 1.357 176.909 175.510 0.070 0.000 1.022 265 N CA 0.539 53.649 53.050 0.099 0.000 0.883 265 N CB 0.020 38.434 38.487 -0.123 0.000 0.965 265 N HN 0.478 nan 8.380 nan 0.000 0.438 266 R N 0.817 121.269 120.500 -0.081 0.000 2.189 266 R HA 0.002 4.342 4.340 0.001 0.000 0.223 266 R C 1.363 177.753 176.300 0.151 0.000 1.092 266 R CA 0.678 56.718 56.100 -0.100 0.000 0.989 266 R CB -0.062 29.908 30.300 -0.550 0.000 0.876 266 R HN 0.440 nan 8.270 nan 0.000 0.457 267 E N 0.317 120.584 120.200 0.111 0.000 2.338 267 E HA -0.003 4.347 4.350 0.001 0.000 0.197 267 E C 0.736 177.506 176.600 0.284 0.000 1.007 267 E CA 0.459 56.976 56.400 0.194 0.000 0.849 267 E CB 0.107 29.821 29.700 0.023 0.000 0.774 267 E HN 0.423 nan 8.360 nan 0.000 0.506 268 G N 1.055 110.063 108.800 0.347 0.000 2.661 268 G HA2 -0.232 3.729 3.960 0.001 0.000 0.685 268 G HA3 -0.232 3.729 3.960 0.001 0.000 0.685 268 G C -0.333 174.687 174.900 0.200 0.000 1.298 268 G CA -0.706 44.564 45.100 0.284 0.000 0.855 268 G HN 0.113 nan 8.290 nan 0.000 0.560 269 I N 0.255 120.774 120.570 -0.086 0.000 2.752 269 I HA 0.047 4.217 4.170 0.001 0.000 0.287 269 I C 1.420 177.444 176.117 -0.154 0.000 1.188 269 I CA -0.007 61.086 61.300 -0.344 0.000 1.427 269 I CB 0.463 38.284 38.000 -0.298 0.000 1.365 269 I HN 0.378 nan 8.210 nan 0.000 0.585 270 L N 7.203 128.297 121.223 -0.215 0.000 2.436 270 L HA -0.046 4.294 4.340 0.001 0.000 0.244 270 L C 1.407 178.231 176.870 -0.076 0.000 1.396 270 L CA -0.246 54.528 54.840 -0.111 0.000 1.217 270 L CB -0.362 41.612 42.059 -0.141 0.000 1.420 270 L HN 0.637 nan 8.230 nan 0.000 0.434 271 L N 0.975 122.176 121.223 -0.037 0.000 2.089 271 L HA -0.243 4.098 4.340 0.001 0.000 0.213 271 L C 2.138 179.033 176.870 0.041 0.000 1.079 271 L CA 1.956 56.798 54.840 0.003 0.000 0.758 271 L CB -0.155 41.947 42.059 0.072 0.000 0.891 271 L HN 0.423 nan 8.230 nan 0.000 0.433 272 E N -0.487 119.739 120.200 0.044 0.000 2.204 272 E HA -0.151 4.200 4.350 0.001 0.000 0.194 272 E C 2.045 178.690 176.600 0.075 0.000 0.989 272 E CA 0.946 57.388 56.400 0.070 0.000 0.824 272 E CB -0.160 29.577 29.700 0.061 0.000 0.756 272 E HN 0.500 nan 8.360 nan 0.000 0.477 273 K N 0.048 120.467 120.400 0.031 0.000 2.365 273 K HA -0.013 4.308 4.320 0.001 0.000 0.199 273 K C 1.472 178.091 176.600 0.032 0.000 1.045 273 K CA 1.229 57.533 56.287 0.029 0.000 0.962 273 K CB 0.409 32.912 32.500 0.005 0.000 0.759 273 K HN 0.188 nan 8.250 nan 0.000 0.469 274 V N -2.829 117.090 119.914 0.009 0.000 3.432 274 V HA 0.094 4.215 4.120 0.001 0.000 0.298 274 V C 1.493 177.690 176.094 0.173 0.000 1.464 274 V CA -0.168 62.133 62.300 0.002 0.000 1.046 274 V CB -0.065 31.620 31.823 -0.230 0.000 0.887 274 V HN -0.033 nan 8.190 nan 0.000 0.441 275 L N 1.511 122.859 121.223 0.209 0.000 2.051 275 L HA -0.176 4.165 4.340 0.001 0.000 0.214 275 L C 2.578 179.496 176.870 0.079 0.000 1.076 275 L CA 2.346 57.307 54.840 0.202 0.000 0.758 275 L CB -1.083 40.973 42.059 -0.005 0.000 0.890 275 L HN 0.513 nan 8.230 nan 0.000 0.433 276 H N -1.278 117.867 119.070 0.125 0.000 2.556 276 H HA 0.048 4.603 4.556 -0.002 0.000 0.268 276 H C 1.543 176.925 175.328 0.090 0.000 0.996 276 H CA 0.549 56.646 56.048 0.081 0.000 1.157 276 H CB -0.017 29.772 29.762 0.046 0.000 1.355 276 H HN 0.428 nan 8.280 nan 0.000 0.597 277 N N 1.099 119.934 118.700 0.225 0.000 2.149 277 N HA -0.112 4.629 4.740 0.001 0.000 0.188 277 N C 1.966 177.571 175.510 0.158 0.000 1.019 277 N CA 0.503 53.662 53.050 0.182 0.000 0.857 277 N CB -0.419 38.182 38.487 0.190 0.000 0.997 277 N HN 0.338 nan 8.380 nan 0.000 0.426 278 L N 0.399 121.712 121.223 0.150 0.000 2.261 278 L HA -0.135 4.206 4.340 0.001 0.000 0.216 278 L C 0.207 177.082 176.870 0.007 0.000 1.114 278 L CA 0.594 55.446 54.840 0.021 0.000 0.777 278 L CB -0.492 41.482 42.059 -0.141 0.000 0.910 278 L HN 0.111 nan 8.230 nan 0.000 0.440 282 I N 1.584 122.165 120.570 0.018 0.000 2.664 282 I HA 0.028 4.198 4.170 0.001 0.000 0.284 282 I C 1.448 177.572 176.117 0.012 0.000 1.154 282 I CA 0.674 61.986 61.300 0.020 0.000 1.402 282 I CB -0.423 37.591 38.000 0.024 0.000 1.395 282 I HN 0.214 nan 8.210 nan 0.000 0.545 286 S N -1.069 114.582 115.700 -0.082 0.000 2.893 286 S HA 0.342 4.813 4.470 0.001 0.000 0.258 286 S C 0.195 174.787 174.600 -0.013 0.000 1.034 286 S CA 0.445 58.611 58.200 -0.058 0.000 1.167 286 S CB -0.956 62.246 63.200 0.004 0.000 1.137 286 S HN 1.812 nan 8.310 nan 0.000 0.650 287 Y N 1.765 122.085 120.300 0.033 0.000 2.511 287 Y HA 0.679 5.229 4.550 -0.001 0.000 0.347 287 Y C 0.039 176.017 175.900 0.130 0.000 1.257 287 Y CA -0.718 57.422 58.100 0.067 0.000 1.469 287 Y CB 0.157 38.626 38.460 0.016 0.000 1.353 287 Y HN 0.178 nan 8.280 nan 0.000 0.617 288 E N 2.152 122.636 120.200 0.473 0.000 2.272 288 E HA 0.389 4.740 4.350 0.001 0.000 0.269 288 E C -1.775 175.095 176.600 0.449 0.000 0.877 288 E CA -1.245 55.370 56.400 0.359 0.000 0.755 288 E CB 2.514 32.309 29.700 0.158 0.000 1.192 288 E HN 0.682 nan 8.360 nan 0.000 0.422 289 L N 5.036 126.451 121.223 0.320 0.000 2.290 289 L HA 0.467 4.808 4.340 0.001 0.000 0.284 289 L C -0.631 176.217 176.870 -0.038 0.000 1.078 289 L CA 0.062 54.880 54.840 -0.037 0.000 0.815 289 L CB 0.287 42.264 42.059 -0.137 0.000 1.162 289 L HN 0.521 nan 8.230 nan 0.000 0.435 290 I N 0.000 120.524 120.570 -0.076 0.000 2.984 290 I HA 0.000 4.171 4.170 0.001 0.000 0.288 290 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 290 I CB 0.000 38.010 38.000 0.016 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494