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 2dvb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N 0.972 121.203 120.200 0.051 0.000 2.114 2 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 2 E C -1.046 175.595 176.600 0.067 0.000 0.896 2 E CA -0.184 56.250 56.400 0.057 0.000 0.750 2 E CB 1.193 30.932 29.700 0.065 0.000 1.121 2 E HN 0.559 nan 8.360 nan 0.000 0.413 3 T N 3.154 117.743 114.554 0.058 0.000 2.824 3 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 3 T C -0.887 173.857 174.700 0.074 0.000 0.993 3 T CA -0.509 61.626 62.100 0.058 0.000 0.967 3 T CB 1.478 70.362 68.868 0.026 0.000 0.960 3 T HN 0.200 nan 8.240 nan 0.000 0.441 4 V N 3.711 123.691 119.914 0.109 0.000 2.417 4 V HA 0.801 4.921 4.120 -0.000 0.000 0.291 4 V C -0.245 175.915 176.094 0.110 0.000 1.024 4 V CA -0.612 61.778 62.300 0.151 0.000 0.861 4 V CB 1.600 33.567 31.823 0.239 0.000 0.985 4 V HN 1.067 nan 8.190 nan 0.000 0.436 5 S N 5.139 120.866 115.700 0.044 0.000 2.543 5 S HA 0.904 5.374 4.470 -0.000 0.000 0.271 5 S C -1.070 173.463 174.600 -0.113 0.000 1.148 5 S CA -0.700 57.433 58.200 -0.111 0.000 0.914 5 S CB 2.003 65.132 63.200 -0.118 0.000 1.096 5 S HN 0.914 nan 8.310 nan 0.000 0.471 6 F N -0.205 119.584 119.950 -0.267 0.000 2.754 6 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 6 F C -1.135 174.377 175.800 -0.480 0.000 1.156 6 F CA -1.004 56.732 58.000 -0.439 0.000 0.950 6 F CB 1.085 39.678 39.000 -0.679 0.000 1.388 6 F HN 0.755 nan 8.300 nan 0.000 0.485 7 N N -0.203 118.331 118.700 -0.277 0.000 2.521 7 N HA 0.517 5.257 4.740 -0.000 0.000 0.269 7 N C -2.467 172.775 175.510 -0.447 0.000 1.079 7 N CA -0.440 52.455 53.050 -0.259 0.000 0.980 7 N CB 1.384 39.777 38.487 -0.158 0.000 1.667 7 N HN 0.613 nan 8.380 nan 0.000 0.498 8 F N 2.111 122.089 119.950 0.047 0.000 2.493 8 F HA 0.501 5.028 4.527 -0.000 0.000 0.329 8 F C 1.181 176.868 175.800 -0.189 0.000 1.126 8 F CA -0.781 57.112 58.000 -0.178 0.000 0.937 8 F CB 1.876 40.606 39.000 -0.449 0.000 1.146 8 F HN 0.457 nan 8.300 nan 0.000 0.442 9 N N 0.560 119.242 118.700 -0.030 0.000 2.368 9 N HA 0.049 4.789 4.740 -0.000 0.000 0.178 9 N C -0.231 175.244 175.510 -0.059 0.000 1.076 9 N CA 0.346 53.389 53.050 -0.011 0.000 0.889 9 N CB 0.686 39.175 38.487 0.003 0.000 1.040 9 N HN 0.556 nan 8.380 nan 0.000 0.463 10 S N -0.623 114.979 115.700 -0.163 0.000 2.570 10 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 10 S C -1.154 173.270 174.600 -0.292 0.000 1.149 10 S CA -0.843 57.281 58.200 -0.126 0.000 0.837 10 S CB 1.439 64.645 63.200 0.011 0.000 1.124 10 S HN -0.058 nan 8.310 nan 0.000 0.465 11 F N 1.103 121.136 119.950 0.139 0.000 2.575 11 F HA 0.846 5.373 4.527 -0.000 0.000 0.330 11 F C 0.525 176.395 175.800 0.116 0.000 1.056 11 F CA -0.311 57.759 58.000 0.117 0.000 0.964 11 F CB 2.440 41.494 39.000 0.090 0.000 1.258 11 F HN 0.915 nan 8.300 nan 0.000 0.484 12 S N -0.880 115.032 115.700 0.353 0.000 2.543 12 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 12 S C -0.252 174.463 174.600 0.193 0.000 1.148 12 S CA -0.884 57.435 58.200 0.197 0.000 0.914 12 S CB 1.675 64.959 63.200 0.140 0.000 1.096 12 S HN 0.767 nan 8.310 nan 0.000 0.471 13 E N 1.976 122.130 120.200 -0.077 0.000 2.482 13 E HA 0.119 4.469 4.350 -0.000 0.000 0.196 13 E C 1.530 178.103 176.600 -0.044 0.000 1.047 13 E CA 0.805 56.996 56.400 -0.348 0.000 0.869 13 E CB -0.528 28.786 29.700 -0.642 0.000 0.836 13 E HN 0.901 nan 8.360 nan 0.000 0.520 14 G N 0.202 109.018 108.800 0.026 0.000 2.939 14 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 14 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 14 G C 0.309 175.263 174.900 0.090 0.000 1.160 14 G CA -0.398 44.728 45.100 0.044 0.000 0.770 14 G HN 0.148 nan 8.290 nan 0.000 0.543 15 N N 0.661 119.451 118.700 0.150 0.000 2.422 15 N HA 0.251 4.991 4.740 -0.000 0.000 0.264 15 N C -1.582 174.015 175.510 0.146 0.000 1.063 15 N CA -1.573 51.570 53.050 0.156 0.000 0.959 15 N CB 2.045 40.654 38.487 0.204 0.000 1.087 15 N HN -0.173 nan 8.380 nan 0.000 0.483 16 P HA -0.026 nan 4.420 nan 0.000 0.223 16 P C 0.604 177.888 177.300 -0.026 0.000 1.151 16 P CA 0.491 63.608 63.100 0.030 0.000 0.787 16 P CB 0.207 31.911 31.700 0.006 0.000 0.788 17 A N -0.978 121.844 122.820 0.004 0.000 2.234 17 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 17 A C 0.960 178.465 177.584 -0.132 0.000 1.167 17 A CA 0.994 52.996 52.037 -0.059 0.000 0.698 17 A CB -0.946 18.161 19.000 0.179 0.000 0.779 17 A HN 0.196 nan 8.150 nan 0.000 0.475 18 I N -0.823 119.676 120.570 -0.119 0.000 2.656 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 18 I C -1.039 174.848 176.117 -0.383 0.000 1.144 18 I CA -0.650 60.477 61.300 -0.288 0.000 1.038 18 I CB 2.236 39.976 38.000 -0.434 0.000 1.244 18 I HN 0.109 nan 8.210 nan 0.000 0.420 19 N N 4.688 123.142 118.700 -0.410 0.000 2.479 19 N HA 0.555 5.295 4.740 -0.000 0.000 0.285 19 N C -1.551 173.660 175.510 -0.498 0.000 1.075 19 N CA -0.446 52.428 53.050 -0.295 0.000 0.967 19 N CB 1.335 39.715 38.487 -0.178 0.000 1.137 19 N HN 0.250 nan 8.380 nan 0.000 0.472 20 F N 1.218 121.144 119.950 -0.041 0.000 2.467 20 F HA 0.337 4.864 4.527 -0.000 0.000 0.336 20 F C 0.099 175.877 175.800 -0.037 0.000 1.123 20 F CA -0.656 57.319 58.000 -0.042 0.000 0.964 20 F CB 1.610 40.586 39.000 -0.041 0.000 1.136 20 F HN 0.191 nan 8.300 nan 0.000 0.447 21 Q N 2.020 121.883 119.800 0.105 0.000 2.337 21 Q HA 0.656 4.996 4.340 -0.000 0.000 0.270 21 Q C 0.345 176.365 176.000 0.034 0.000 1.043 21 Q CA -0.637 55.196 55.803 0.050 0.000 0.794 21 Q CB 2.608 31.351 28.738 0.010 0.000 1.281 21 Q HN 0.927 nan 8.270 nan 0.000 0.446 22 G N 2.469 111.279 108.800 0.016 0.000 2.509 22 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.259 22 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.259 22 G C -0.170 174.731 174.900 0.001 0.000 1.169 22 G CA 0.076 45.174 45.100 -0.003 0.000 0.953 22 G HN 0.720 nan 8.290 nan 0.000 0.563 23 D N 0.756 121.150 120.400 -0.010 0.000 2.349 23 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 23 D C 1.408 177.706 176.300 -0.003 0.000 1.029 23 D CA 0.508 54.500 54.000 -0.013 0.000 0.879 23 D CB -0.008 40.779 40.800 -0.022 0.000 0.906 23 D HN 0.421 nan 8.370 nan 0.000 0.528 24 V N 0.976 120.905 119.914 0.025 0.000 2.694 24 V HA 0.059 4.179 4.120 -0.000 0.000 0.306 24 V C 0.865 176.957 176.094 -0.003 0.000 1.054 24 V CA 0.605 62.937 62.300 0.054 0.000 1.161 24 V CB 0.946 32.877 31.823 0.179 0.000 0.916 24 V HN 0.100 nan 8.190 nan 0.000 0.490 25 T N 4.008 118.547 114.554 -0.026 0.000 2.896 25 T HA 0.632 4.982 4.350 -0.000 0.000 0.297 25 T C -1.166 173.487 174.700 -0.079 0.000 1.108 25 T CA -0.500 61.546 62.100 -0.091 0.000 1.004 25 T CB 1.801 70.633 68.868 -0.059 0.000 1.159 25 T HN 0.354 nan 8.240 nan 0.000 0.499 26 V N 5.174 125.015 119.914 -0.120 0.000 2.350 26 V HA 0.449 4.569 4.120 -0.000 0.000 0.285 26 V C 0.269 176.353 176.094 -0.016 0.000 1.014 26 V CA -0.838 61.434 62.300 -0.046 0.000 0.831 26 V CB 0.950 32.730 31.823 -0.071 0.000 1.000 26 V HN 0.775 nan 8.190 nan 0.000 0.433 27 L N 3.371 124.606 121.223 0.019 0.000 2.464 27 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 27 L C 1.921 178.810 176.870 0.031 0.000 1.199 27 L CA 0.049 54.901 54.840 0.020 0.000 0.818 27 L CB 0.760 42.838 42.059 0.030 0.000 1.102 27 L HN 0.828 nan 8.230 nan 0.000 0.473 28 S N 0.181 115.894 115.700 0.021 0.000 2.465 28 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 28 S C 1.245 175.867 174.600 0.037 0.000 1.000 28 S CA 1.151 59.366 58.200 0.024 0.000 0.964 28 S CB -0.581 62.628 63.200 0.016 0.000 0.763 28 S HN 0.884 nan 8.310 nan 0.000 0.512 29 N N 1.204 119.931 118.700 0.045 0.000 2.398 29 N HA 0.181 4.921 4.740 -0.000 0.000 0.188 29 N C 1.307 176.864 175.510 0.077 0.000 1.122 29 N CA 0.851 53.933 53.050 0.054 0.000 0.866 29 N CB -0.424 38.093 38.487 0.050 0.000 0.970 29 N HN 0.626 nan 8.380 nan 0.000 0.462 30 G N -0.124 108.734 108.800 0.095 0.000 2.213 30 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.236 30 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.236 30 G C -0.305 174.736 174.900 0.235 0.000 0.991 30 G CA -0.088 45.099 45.100 0.147 0.000 0.629 30 G HN 0.532 nan 8.290 nan 0.000 0.517 31 N N 0.215 119.023 118.700 0.179 0.000 2.508 31 N HA 0.473 5.213 4.740 -0.000 0.000 0.264 31 N C -0.012 175.577 175.510 0.131 0.000 1.216 31 N CA -0.156 53.006 53.050 0.186 0.000 0.943 31 N CB 0.896 39.450 38.487 0.112 0.000 1.113 31 N HN 0.247 nan 8.380 nan 0.000 0.447 32 I N 1.580 122.180 120.570 0.050 0.000 2.342 32 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 32 I C 0.188 176.289 176.117 -0.028 0.000 1.010 32 I CA -0.196 61.076 61.300 -0.046 0.000 1.308 32 I CB 1.199 39.026 38.000 -0.289 0.000 1.400 32 I HN 0.430 nan 8.210 nan 0.000 0.488 33 Q N 6.565 126.366 119.800 0.002 0.000 2.400 33 Q HA 0.337 4.677 4.340 -0.000 0.000 0.255 33 Q C 0.126 176.138 176.000 0.021 0.000 1.008 33 Q CA -0.511 55.302 55.803 0.017 0.000 0.841 33 Q CB 1.305 30.052 28.738 0.016 0.000 1.220 33 Q HN 0.753 nan 8.270 nan 0.000 0.474 34 L N 2.052 123.293 121.223 0.030 0.000 2.056 34 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 34 L C 1.228 178.109 176.870 0.019 0.000 1.078 34 L CA 1.131 55.977 54.840 0.010 0.000 0.749 34 L CB -0.373 41.663 42.059 -0.038 0.000 0.901 34 L HN 0.645 nan 8.230 nan 0.000 0.433 35 T N -2.945 111.660 114.554 0.085 0.000 2.888 35 T HA 0.257 4.606 4.350 -0.000 0.000 0.284 35 T C -0.178 174.540 174.700 0.030 0.000 1.017 35 T CA -0.819 61.320 62.100 0.065 0.000 1.022 35 T CB 2.063 71.020 68.868 0.149 0.000 1.013 35 T HN -0.038 nan 8.240 nan 0.000 0.465 36 N N 2.056 120.751 118.700 -0.008 0.000 2.422 36 N HA 0.112 4.852 4.740 -0.000 0.000 0.264 36 N C 0.538 176.013 175.510 -0.058 0.000 1.063 36 N CA -0.616 52.417 53.050 -0.030 0.000 0.959 36 N CB 0.909 39.375 38.487 -0.035 0.000 1.087 36 N HN 0.457 nan 8.380 nan 0.000 0.483 37 L N 3.218 124.398 121.223 -0.072 0.000 2.376 37 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 37 L C 1.394 178.158 176.870 -0.176 0.000 1.133 37 L CA 0.884 55.644 54.840 -0.134 0.000 0.816 37 L CB -0.615 41.383 42.059 -0.103 0.000 0.933 37 L HN 0.581 nan 8.230 nan 0.000 0.449 38 N N -0.365 118.272 118.700 -0.106 0.000 2.230 38 N HA 0.078 4.818 4.740 -0.000 0.000 0.202 38 N C 0.104 175.570 175.510 -0.074 0.000 1.119 38 N CA 0.144 53.144 53.050 -0.083 0.000 0.851 38 N CB 0.791 39.254 38.487 -0.041 0.000 0.990 38 N HN 0.376 nan 8.380 nan 0.000 0.497 39 K N 0.337 120.685 120.400 -0.086 0.000 2.281 39 K HA 0.501 4.821 4.320 -0.000 0.000 0.242 39 K C -0.343 176.212 176.600 -0.076 0.000 0.971 39 K CA -0.727 55.522 56.287 -0.064 0.000 0.834 39 K CB 2.676 35.147 32.500 -0.049 0.000 1.181 39 K HN -0.292 nan 8.250 nan 0.000 0.435 40 V N 1.650 121.534 119.914 -0.051 0.000 2.785 40 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 40 V C 0.494 176.562 176.094 -0.044 0.000 1.062 40 V CA -0.506 61.767 62.300 -0.044 0.000 1.029 40 V CB 0.769 32.579 31.823 -0.021 0.000 1.024 40 V HN 0.896 nan 8.190 nan 0.000 0.477 41 N N 1.003 119.677 118.700 -0.043 0.000 2.701 41 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 41 N C 0.332 175.812 175.510 -0.051 0.000 1.002 41 N CA 0.473 53.496 53.050 -0.044 0.000 0.758 41 N CB -0.338 38.128 38.487 -0.035 0.000 0.937 41 N HN 0.689 nan 8.380 nan 0.000 0.538 42 S N 0.099 115.766 115.700 -0.054 0.000 2.568 42 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 42 S C 0.007 174.568 174.600 -0.065 0.000 1.338 42 S CA -0.223 57.946 58.200 -0.052 0.000 1.045 42 S CB 0.845 64.017 63.200 -0.046 0.000 0.873 42 S HN 0.178 nan 8.310 nan 0.000 0.516 43 V N 3.187 123.061 119.914 -0.067 0.000 2.817 43 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 43 V C 0.276 176.326 176.094 -0.073 0.000 1.151 43 V CA -0.303 61.942 62.300 -0.092 0.000 0.929 43 V CB 1.876 33.637 31.823 -0.105 0.000 1.030 43 V HN 1.087 nan 8.190 nan 0.000 0.427 44 G N 3.987 112.738 108.800 -0.082 0.000 2.719 44 G HA2 0.845 4.805 3.960 -0.000 0.000 0.298 44 G HA3 0.845 4.805 3.960 -0.000 0.000 0.298 44 G C -1.376 173.494 174.900 -0.049 0.000 1.411 44 G CA -0.765 44.309 45.100 -0.043 0.000 0.991 44 G HN 0.620 nan 8.290 nan 0.000 0.509 45 R N -0.490 120.003 120.500 -0.011 0.000 2.764 45 R HA 0.781 5.121 4.340 -0.000 0.000 0.270 45 R C -1.110 175.187 176.300 -0.005 0.000 1.014 45 R CA -1.072 55.037 56.100 0.016 0.000 0.904 45 R CB 2.380 32.707 30.300 0.046 0.000 1.236 45 R HN 0.806 nan 8.270 nan 0.000 0.466 46 V N -1.330 118.558 119.914 -0.042 0.000 3.049 46 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 46 V C -1.083 174.894 176.094 -0.195 0.000 1.148 46 V CA -0.984 61.188 62.300 -0.214 0.000 0.990 46 V CB 2.244 33.857 31.823 -0.350 0.000 1.039 46 V HN 0.633 nan 8.190 nan 0.000 0.430 47 L N 2.025 123.111 121.223 -0.229 0.000 2.434 47 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 47 L C -1.316 175.531 176.870 -0.039 0.000 0.983 47 L CA -0.783 53.961 54.840 -0.161 0.000 0.820 47 L CB 2.453 44.389 42.059 -0.206 0.000 1.361 47 L HN 0.845 nan 8.230 nan 0.000 0.410 48 Y N 1.510 121.790 120.300 -0.033 0.000 2.569 48 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 48 Y C 1.129 176.935 175.900 -0.155 0.000 1.120 48 Y CA 0.148 58.165 58.100 -0.138 0.000 1.416 48 Y CB 1.410 39.715 38.460 -0.259 0.000 1.210 48 Y HN 0.723 nan 8.280 nan 0.000 0.528 49 A N 6.653 129.201 122.820 -0.455 0.000 1.958 49 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 49 A C 1.400 178.752 177.584 -0.387 0.000 1.178 49 A CA 1.474 53.284 52.037 -0.377 0.000 0.642 49 A CB -0.578 18.226 19.000 -0.328 0.000 0.816 49 A HN 0.803 nan 8.150 nan 0.000 0.453 50 M N 1.945 121.158 119.600 -0.645 0.000 2.146 50 M HA 0.259 4.739 4.480 -0.000 0.000 0.352 50 M C -2.534 173.698 176.300 -0.113 0.000 1.343 50 M CA -2.331 52.753 55.300 -0.360 0.000 1.115 50 M CB 1.069 33.442 32.600 -0.378 0.000 1.657 50 M HN -0.002 nan 8.290 nan 0.000 0.471 51 P HA 0.077 nan 4.420 nan 0.000 0.268 51 P C -1.036 176.301 177.300 0.061 0.000 1.204 51 P CA -0.200 62.892 63.100 -0.013 0.000 0.768 51 P CB 0.672 32.339 31.700 -0.055 0.000 0.842 52 V N 5.050 125.044 119.914 0.133 0.000 2.407 52 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 52 V C 1.214 177.396 176.094 0.146 0.000 1.037 52 V CA -0.582 61.840 62.300 0.204 0.000 0.900 52 V CB 0.920 32.971 31.823 0.379 0.000 0.983 52 V HN 0.513 nan 8.190 nan 0.000 0.459 53 R N 4.792 125.361 120.500 0.115 0.000 2.325 53 R HA 0.239 4.579 4.340 -0.000 0.000 0.323 53 R C 1.022 177.404 176.300 0.137 0.000 1.177 53 R CA -0.162 55.971 56.100 0.057 0.000 1.018 53 R CB 0.165 30.483 30.300 0.030 0.000 1.070 53 R HN 0.886 nan 8.270 nan 0.000 0.495 54 I N 2.375 123.041 120.570 0.161 0.000 3.226 54 I HA 0.250 4.420 4.170 -0.000 0.000 0.277 54 I C 0.144 176.499 176.117 0.397 0.000 1.243 54 I CA -0.257 61.225 61.300 0.303 0.000 1.459 54 I CB -0.005 38.203 38.000 0.347 0.000 1.093 54 I HN 0.390 nan 8.210 nan 0.000 0.453 55 W N 0.435 121.800 121.300 0.109 0.000 3.146 55 W HA 0.644 5.304 4.660 -0.000 0.000 0.319 55 W C -1.818 174.744 176.519 0.071 0.000 1.258 55 W CA -1.147 56.255 57.345 0.095 0.000 1.189 55 W CB 0.795 30.310 29.460 0.091 0.000 1.412 55 W HN -0.206 nan 8.180 nan 0.000 0.567 56 S N 0.753 116.725 115.700 0.454 0.000 2.473 56 S HA 0.378 4.848 4.470 -0.000 0.000 0.307 56 S C 0.776 175.620 174.600 0.407 0.000 1.094 56 S CA 0.131 58.463 58.200 0.221 0.000 1.070 56 S CB 1.641 64.934 63.200 0.155 0.000 1.019 56 S HN 0.590 nan 8.310 nan 0.000 0.480 57 S N 3.753 119.558 115.700 0.175 0.000 2.527 57 S HA 0.148 4.618 4.470 -0.000 0.000 0.222 57 S C 1.596 176.302 174.600 0.177 0.000 0.985 57 S CA 0.350 58.725 58.200 0.292 0.000 0.921 57 S CB -0.157 63.117 63.200 0.124 0.000 0.772 57 S HN 0.818 nan 8.310 nan 0.000 0.529 58 A N 2.242 125.135 122.820 0.121 0.000 1.911 58 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 58 A C 2.402 180.043 177.584 0.095 0.000 1.189 58 A CA 1.457 53.546 52.037 0.087 0.000 0.639 58 A CB -0.936 18.098 19.000 0.057 0.000 0.839 58 A HN 0.671 nan 8.150 nan 0.000 0.449 59 T N -5.799 108.824 114.554 0.115 0.000 2.990 59 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 59 T C 1.489 176.257 174.700 0.114 0.000 1.041 59 T CA 1.151 63.312 62.100 0.101 0.000 1.010 59 T CB 0.465 69.387 68.868 0.090 0.000 1.003 59 T HN 1.678 nan 8.240 nan 0.000 0.499 60 G N 1.839 110.742 108.800 0.170 0.000 2.234 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 60 G C 0.007 174.986 174.900 0.132 0.000 0.987 60 G CA 0.043 45.227 45.100 0.139 0.000 0.625 60 G HN 0.710 nan 8.290 nan 0.000 0.532 61 N N -0.290 118.501 118.700 0.152 0.000 2.416 61 N HA 0.388 5.128 4.740 -0.000 0.000 0.246 61 N C -0.237 175.400 175.510 0.212 0.000 1.260 61 N CA 0.449 53.585 53.050 0.143 0.000 0.897 61 N CB 1.136 39.700 38.487 0.128 0.000 1.110 61 N HN 0.155 nan 8.380 nan 0.000 0.439 62 V N 0.770 120.798 119.914 0.190 0.000 2.735 62 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 62 V C -0.071 176.178 176.094 0.259 0.000 1.061 62 V CA -0.908 61.551 62.300 0.264 0.000 0.913 62 V CB 1.689 33.653 31.823 0.234 0.000 1.005 62 V HN 0.786 nan 8.190 nan 0.000 0.428 63 A N 2.758 125.771 122.820 0.321 0.000 2.302 63 A HA 0.770 5.089 4.320 -0.000 0.000 0.285 63 A C 0.255 178.059 177.584 0.368 0.000 1.105 63 A CA -0.187 52.030 52.037 0.299 0.000 0.816 63 A CB 0.689 19.873 19.000 0.306 0.000 1.067 63 A HN 0.749 nan 8.150 nan 0.000 0.489 64 S N -0.314 115.530 115.700 0.241 0.000 2.651 64 S HA 0.824 5.294 4.470 -0.000 0.000 0.291 64 S C -0.814 173.903 174.600 0.195 0.000 1.141 64 S CA -0.243 58.055 58.200 0.163 0.000 1.027 64 S CB 0.812 64.015 63.200 0.005 0.000 1.043 64 S HN 0.861 nan 8.310 nan 0.000 0.530 65 F N 0.490 120.468 119.950 0.047 0.000 2.654 65 F HA 0.824 5.351 4.527 -0.000 0.000 0.308 65 F C -1.747 173.946 175.800 -0.178 0.000 1.108 65 F CA -1.447 56.436 58.000 -0.196 0.000 0.957 65 F CB 0.932 39.699 39.000 -0.389 0.000 1.309 65 F HN 0.379 nan 8.300 nan 0.000 0.446 66 L N 2.271 123.456 121.223 -0.063 0.000 2.406 66 L HA 0.818 5.158 4.340 -0.000 0.000 0.272 66 L C -1.086 175.727 176.870 -0.096 0.000 0.980 66 L CA 0.075 54.883 54.840 -0.053 0.000 0.831 66 L CB 1.756 43.757 42.059 -0.096 0.000 1.253 66 L HN 1.035 nan 8.230 nan 0.000 0.406 67 T N 2.909 117.517 114.554 0.091 0.000 2.933 67 T HA 0.842 5.192 4.350 -0.000 0.000 0.305 67 T C -1.248 173.589 174.700 0.227 0.000 1.092 67 T CA -0.002 62.193 62.100 0.159 0.000 1.008 67 T CB 1.120 70.220 68.868 0.385 0.000 1.102 67 T HN 0.879 nan 8.240 nan 0.000 0.469 68 S N 3.193 119.056 115.700 0.271 0.000 2.549 68 S HA 0.949 5.419 4.470 -0.000 0.000 0.280 68 S C -1.070 173.775 174.600 0.408 0.000 1.109 68 S CA -0.859 57.431 58.200 0.149 0.000 0.905 68 S CB 1.433 64.647 63.200 0.024 0.000 1.081 68 S HN 0.854 nan 8.310 nan 0.000 0.477 69 F N -1.317 118.751 119.950 0.198 0.000 2.685 69 F HA 0.906 5.433 4.527 -0.000 0.000 0.315 69 F C -0.798 175.041 175.800 0.065 0.000 1.126 69 F CA -0.971 57.154 58.000 0.208 0.000 0.950 69 F CB 1.213 40.323 39.000 0.183 0.000 1.360 69 F HN 0.760 nan 8.300 nan 0.000 0.469 70 S N 0.888 116.755 115.700 0.278 0.000 2.538 70 S HA 0.869 5.339 4.470 -0.000 0.000 0.288 70 S C -1.245 173.443 174.600 0.147 0.000 1.108 70 S CA -0.605 57.629 58.200 0.057 0.000 0.971 70 S CB 1.802 65.011 63.200 0.015 0.000 1.041 70 S HN 1.167 nan 8.310 nan 0.000 0.483 71 F N -0.614 119.340 119.950 0.007 0.000 2.691 71 F HA 0.903 5.430 4.527 -0.000 0.000 0.334 71 F C -0.671 175.133 175.800 0.005 0.000 1.107 71 F CA -1.113 56.868 58.000 -0.031 0.000 0.991 71 F CB 1.248 40.192 39.000 -0.093 0.000 1.400 71 F HN 0.742 nan 8.300 nan 0.000 0.503 72 E N 1.454 121.910 120.200 0.427 0.000 2.311 72 E HA 0.438 4.787 4.350 -0.000 0.000 0.281 72 E C -1.989 174.779 176.600 0.279 0.000 0.905 72 E CA -0.704 55.863 56.400 0.279 0.000 0.778 72 E CB 1.864 31.637 29.700 0.120 0.000 1.240 72 E HN 0.803 nan 8.360 nan 0.000 0.410 73 M N 3.640 123.407 119.600 0.278 0.000 2.311 73 M HA 0.431 4.911 4.480 -0.000 0.000 0.325 73 M C -0.778 175.565 176.300 0.072 0.000 1.061 73 M CA -0.667 54.719 55.300 0.144 0.000 0.957 73 M CB 2.093 34.817 32.600 0.206 0.000 1.646 73 M HN 0.276 nan 8.290 nan 0.000 0.434 74 K N 2.095 122.495 120.400 0.000 0.000 2.468 74 K HA 0.347 4.667 4.320 -0.000 0.000 0.252 74 K C -1.331 175.260 176.600 -0.015 0.000 0.932 74 K CA -0.711 55.577 56.287 0.003 0.000 0.794 74 K CB 1.718 34.223 32.500 0.008 0.000 1.241 74 K HN 0.535 nan 8.250 nan 0.000 0.428 75 D N 3.204 123.608 120.400 0.007 0.000 2.369 75 D HA 0.282 4.922 4.640 -0.000 0.000 0.241 75 D C 0.548 176.864 176.300 0.028 0.000 1.271 75 D CA 0.193 54.205 54.000 0.020 0.000 0.942 75 D CB 0.620 41.439 40.800 0.032 0.000 1.129 75 D HN 0.618 nan 8.370 nan 0.000 0.476 76 I N -3.881 116.724 120.570 0.059 0.000 3.093 76 I HA 0.441 4.611 4.170 -0.000 0.000 0.308 76 I C -1.326 174.861 176.117 0.117 0.000 1.303 76 I CA -1.263 60.086 61.300 0.083 0.000 0.975 76 I CB 2.427 40.485 38.000 0.097 0.000 1.286 76 I HN 0.215 nan 8.210 nan 0.000 0.459 77 K N 1.169 121.630 120.400 0.101 0.000 2.156 77 K HA 0.500 4.820 4.320 -0.000 0.000 0.254 77 K C -1.317 175.307 176.600 0.039 0.000 0.950 77 K CA -0.647 55.664 56.287 0.041 0.000 0.849 77 K CB 1.935 34.438 32.500 0.005 0.000 1.100 77 K HN 0.584 nan 8.250 nan 0.000 0.434 78 D N 3.286 123.516 120.400 -0.282 0.000 2.551 78 D HA 0.194 4.834 4.640 -0.000 0.000 0.294 78 D C -1.213 174.733 176.300 -0.589 0.000 1.201 78 D CA -0.103 53.700 54.000 -0.327 0.000 0.941 78 D CB 0.230 40.847 40.800 -0.306 0.000 0.995 78 D HN 0.419 nan 8.370 nan 0.000 0.502 79 Y N -0.104 120.203 120.300 0.012 0.000 2.576 79 Y HA 0.188 4.737 4.550 -0.000 0.000 0.346 79 Y C 0.589 176.506 175.900 0.029 0.000 1.018 79 Y CA -1.141 56.968 58.100 0.016 0.000 1.050 79 Y CB 1.417 39.881 38.460 0.007 0.000 1.280 79 Y HN -0.041 nan 8.280 nan 0.000 0.474 80 D N 3.149 123.672 120.400 0.204 0.000 2.351 80 D HA 0.152 4.792 4.640 -0.000 0.000 0.251 80 D C -2.481 173.918 176.300 0.166 0.000 1.137 80 D CA -1.240 52.862 54.000 0.171 0.000 0.879 80 D CB 1.222 42.138 40.800 0.194 0.000 1.181 80 D HN 0.150 nan 8.370 nan 0.000 0.448 81 P HA 0.137 nan 4.420 nan 0.000 0.262 81 P C -1.032 176.366 177.300 0.163 0.000 1.455 81 P CA 0.272 63.442 63.100 0.117 0.000 1.217 81 P CB 0.222 31.981 31.700 0.098 0.000 1.625 82 A N 2.326 125.232 122.820 0.144 0.000 2.593 82 A HA 0.462 4.782 4.320 -0.000 0.000 0.290 82 A C 0.241 177.966 177.584 0.236 0.000 1.126 82 A CA -0.472 51.677 52.037 0.187 0.000 0.695 82 A CB 1.158 20.212 19.000 0.089 0.000 1.290 82 A HN 0.218 nan 8.150 nan 0.000 0.414 83 D N -0.442 120.111 120.400 0.254 0.000 2.423 83 D HA 0.393 5.032 4.640 -0.000 0.000 0.212 83 D C 0.763 177.181 176.300 0.197 0.000 1.060 83 D CA 1.589 55.693 54.000 0.173 0.000 0.872 83 D CB 1.203 42.035 40.800 0.054 0.000 1.012 83 D HN 1.162 nan 8.370 nan 0.000 0.503 84 G N 0.492 109.412 108.800 0.200 0.000 2.369 84 G HA2 0.159 4.119 3.960 -0.000 0.000 0.307 84 G HA3 0.159 4.119 3.960 -0.000 0.000 0.307 84 G C -1.724 173.121 174.900 -0.093 0.000 1.327 84 G CA -0.916 44.267 45.100 0.137 0.000 0.963 84 G HN 0.022 nan 8.290 nan 0.000 0.590 85 I N 0.381 120.936 120.570 -0.025 0.000 2.608 85 I HA 0.698 4.868 4.170 -0.000 0.000 0.295 85 I C -0.358 175.814 176.117 0.092 0.000 1.049 85 I CA -0.986 60.265 61.300 -0.081 0.000 1.063 85 I CB 2.265 40.134 38.000 -0.218 0.000 1.248 85 I HN 0.625 nan 8.210 nan 0.000 0.424 86 I N 5.254 125.866 120.570 0.071 0.000 2.499 86 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 86 I C -1.481 174.788 176.117 0.253 0.000 1.048 86 I CA -0.698 60.683 61.300 0.135 0.000 1.062 86 I CB 1.809 39.772 38.000 -0.062 0.000 1.238 86 I HN 0.489 nan 8.210 nan 0.000 0.426 87 F N 10.103 130.166 119.950 0.188 0.000 2.421 87 F HA 0.538 5.065 4.527 -0.000 0.000 0.358 87 F C -1.113 174.739 175.800 0.087 0.000 1.115 87 F CA -0.672 57.285 58.000 -0.072 0.000 1.160 87 F CB 0.456 39.437 39.000 -0.032 0.000 1.123 87 F HN 0.331 nan 8.300 nan 0.000 0.508 88 F N 5.579 125.046 119.950 -0.806 0.000 2.631 88 F HA 0.846 5.373 4.527 -0.000 0.000 0.328 88 F C -1.673 173.670 175.800 -0.761 0.000 1.067 88 F CA -2.395 55.236 58.000 -0.615 0.000 0.969 88 F CB 0.901 39.716 39.000 -0.308 0.000 1.332 88 F HN 0.215 nan 8.300 nan 0.000 0.490 89 I N 1.761 122.026 120.570 -0.509 0.000 2.498 89 I HA 0.813 4.983 4.170 -0.000 0.000 0.290 89 I C -0.502 175.405 176.117 -0.350 0.000 1.032 89 I CA -0.900 59.945 61.300 -0.758 0.000 1.073 89 I CB 1.587 39.141 38.000 -0.744 0.000 1.251 89 I HN 1.045 nan 8.210 nan 0.000 0.426 90 A N 6.362 128.934 122.820 -0.412 0.000 2.599 90 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 90 A C -2.988 174.424 177.584 -0.287 0.000 1.101 90 A CA -1.574 50.329 52.037 -0.224 0.000 0.674 90 A CB 1.354 20.383 19.000 0.048 0.000 1.277 90 A HN 0.383 nan 8.150 nan 0.000 0.419 91 P HA -0.000 nan 4.420 nan 0.000 0.266 91 P C 0.589 177.787 177.300 -0.169 0.000 1.186 91 P CA 0.608 63.561 63.100 -0.245 0.000 0.767 91 P CB 0.359 31.924 31.700 -0.224 0.000 0.820 92 E N 1.996 122.111 120.200 -0.141 0.000 2.401 92 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 92 E C 0.379 176.923 176.600 -0.094 0.000 1.023 92 E CA 1.112 57.440 56.400 -0.121 0.000 0.859 92 E CB -0.494 29.144 29.700 -0.103 0.000 0.780 92 E HN 0.493 nan 8.360 nan 0.000 0.523 93 D N 1.048 121.403 120.400 -0.075 0.000 2.424 93 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 93 D C 0.238 176.515 176.300 -0.037 0.000 1.150 93 D CA -0.267 53.703 54.000 -0.051 0.000 0.831 93 D CB 0.014 40.793 40.800 -0.036 0.000 0.981 93 D HN -0.067 nan 8.370 nan 0.000 0.500 94 T N 0.700 115.229 114.554 -0.041 0.000 2.946 94 T HA 0.040 4.390 4.350 -0.000 0.000 0.312 94 T C -0.222 174.477 174.700 -0.003 0.000 1.066 94 T CA 0.449 62.546 62.100 -0.006 0.000 1.138 94 T CB 0.627 69.522 68.868 0.044 0.000 1.014 94 T HN 0.088 nan 8.240 nan 0.000 0.544 95 Q N 2.661 122.456 119.800 -0.009 0.000 2.501 95 Q HA 0.409 4.749 4.340 -0.000 0.000 0.288 95 Q C -0.268 175.701 176.000 -0.052 0.000 1.051 95 Q CA -0.820 54.969 55.803 -0.023 0.000 0.788 95 Q CB 1.765 30.489 28.738 -0.022 0.000 1.469 95 Q HN 0.729 nan 8.270 nan 0.000 0.416 96 I N 2.850 123.383 120.570 -0.062 0.000 2.741 96 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 96 I C -1.853 174.214 176.117 -0.083 0.000 1.192 96 I CA -1.097 60.144 61.300 -0.097 0.000 1.426 96 I CB -0.124 37.828 38.000 -0.081 0.000 1.367 96 I HN 0.164 nan 8.210 nan 0.000 0.563 97 P HA -0.019 nan 4.420 nan 0.000 0.264 97 P C -0.508 176.760 177.300 -0.052 0.000 1.183 97 P CA -0.107 62.950 63.100 -0.073 0.000 0.763 97 P CB 0.479 32.125 31.700 -0.089 0.000 0.807 98 A N 3.506 126.305 122.820 -0.034 0.000 2.520 98 A HA 0.429 4.749 4.320 -0.000 0.000 0.245 98 A C 1.462 179.031 177.584 -0.024 0.000 1.072 98 A CA 0.494 52.516 52.037 -0.026 0.000 0.761 98 A CB -1.140 17.850 19.000 -0.017 0.000 1.004 98 A HN 0.909 nan 8.150 nan 0.000 0.499 99 G N 1.841 110.627 108.800 -0.024 0.000 2.221 99 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.265 99 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.265 99 G C 0.512 175.397 174.900 -0.025 0.000 1.041 99 G CA 0.680 45.768 45.100 -0.020 0.000 0.807 99 G HN 1.810 nan 8.290 nan 0.000 0.502 100 S N -0.671 115.006 115.700 -0.037 0.000 2.552 100 S HA 0.333 4.803 4.470 -0.000 0.000 0.289 100 S C 1.803 176.380 174.600 -0.038 0.000 1.304 100 S CA 0.271 58.442 58.200 -0.048 0.000 1.063 100 S CB 0.104 63.259 63.200 -0.074 0.000 0.848 100 S HN 1.139 nan 8.310 nan 0.000 0.499 101 I N 2.388 122.940 120.570 -0.030 0.000 3.956 101 I HA 0.436 4.606 4.170 -0.000 0.000 0.333 101 I C 1.215 177.313 176.117 -0.031 0.000 1.302 101 I CA -0.095 61.193 61.300 -0.020 0.000 1.122 101 I CB -0.999 37.002 38.000 0.001 0.000 1.013 101 I HN 0.849 nan 8.210 nan 0.000 0.405 102 G N 2.052 110.820 108.800 -0.053 0.000 2.596 102 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.295 102 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.295 102 G C 0.732 175.603 174.900 -0.049 0.000 1.240 102 G CA 0.489 45.546 45.100 -0.072 0.000 0.985 102 G HN 1.476 nan 8.290 nan 0.000 0.555 103 G N -1.377 107.392 108.800 -0.051 0.000 2.596 103 G HA2 0.153 4.113 3.960 -0.000 0.000 0.295 103 G HA3 0.153 4.113 3.960 -0.000 0.000 0.295 103 G C 1.961 176.862 174.900 0.002 0.000 1.240 103 G CA 2.147 47.224 45.100 -0.037 0.000 0.985 103 G HN 2.475 nan 8.290 nan 0.000 0.555 104 G N -0.444 108.418 108.800 0.103 0.000 2.527 104 G HA2 0.097 4.057 3.960 -0.000 0.000 0.219 104 G HA3 0.097 4.057 3.960 -0.000 0.000 0.219 104 G C 1.892 176.789 174.900 -0.004 0.000 1.117 104 G CA 2.438 47.655 45.100 0.194 0.000 0.759 104 G HN 1.984 nan 8.290 nan 0.000 0.556 105 T N -1.117 113.404 114.554 -0.056 0.000 3.072 105 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 105 T C 1.660 176.205 174.700 -0.259 0.000 1.127 105 T CA 0.637 62.615 62.100 -0.204 0.000 1.107 105 T CB -0.272 68.512 68.868 -0.139 0.000 0.910 105 T HN 0.477 nan 8.240 nan 0.000 0.513 106 L N 0.111 121.210 121.223 -0.205 0.000 4.312 106 L HA -0.265 4.075 4.340 -0.000 0.000 0.427 106 L C 1.497 178.156 176.870 -0.352 0.000 1.149 106 L CA 0.528 55.213 54.840 -0.259 0.000 0.978 106 L CB -2.398 39.503 42.059 -0.263 0.000 1.963 106 L HN 0.708 nan 8.230 nan 0.000 0.970 107 G N -0.904 107.706 108.800 -0.316 0.000 2.155 107 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 107 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 107 G C 0.532 175.145 174.900 -0.479 0.000 0.983 107 G CA 0.786 45.685 45.100 -0.334 0.000 0.676 107 G HN 1.020 nan 8.290 nan 0.000 0.528 108 V N -2.797 116.745 119.914 -0.619 0.000 3.548 108 V HA 0.646 4.766 4.120 -0.000 0.000 0.279 108 V C 0.914 176.640 176.094 -0.614 0.000 1.446 108 V CA 1.210 62.993 62.300 -0.863 0.000 1.023 108 V CB 0.347 31.207 31.823 -1.604 0.000 0.820 108 V HN 1.428 nan 8.190 nan 0.000 0.438 109 S N 1.172 116.640 115.700 -0.388 0.000 2.715 109 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 109 S C -0.574 173.965 174.600 -0.102 0.000 1.119 109 S CA -0.064 58.043 58.200 -0.155 0.000 0.937 109 S CB 2.220 65.366 63.200 -0.090 0.000 1.150 109 S HN 0.522 nan 8.310 nan 0.000 0.521 110 D N 0.341 120.723 120.400 -0.031 0.000 2.440 110 D HA 0.266 4.906 4.640 -0.000 0.000 0.269 110 D C 1.180 177.497 176.300 0.028 0.000 1.249 110 D CA -0.318 53.679 54.000 -0.006 0.000 1.055 110 D CB -0.918 39.891 40.800 0.015 0.000 1.104 110 D HN 0.439 nan 8.370 nan 0.000 0.561 111 T N -0.678 113.910 114.554 0.056 0.000 2.720 111 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 111 T C 1.478 176.297 174.700 0.198 0.000 1.037 111 T CA 1.188 63.354 62.100 0.110 0.000 1.144 111 T CB -0.132 68.777 68.868 0.068 0.000 0.864 111 T HN 0.327 nan 8.240 nan 0.000 0.444 112 K N 0.543 121.031 120.400 0.146 0.000 2.362 112 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 112 K C 1.700 178.462 176.600 0.269 0.000 1.046 112 K CA 0.812 57.210 56.287 0.185 0.000 0.952 112 K CB -0.507 32.053 32.500 0.101 0.000 0.753 112 K HN 0.533 nan 8.250 nan 0.000 0.466 113 G N 0.544 109.416 108.800 0.120 0.000 2.131 113 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 113 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 113 G C 0.061 174.940 174.900 -0.035 0.000 1.000 113 G CA 0.131 45.147 45.100 -0.141 0.000 0.680 113 G HN 0.586 nan 8.290 nan 0.000 0.514 114 A N -0.750 122.090 122.820 0.034 0.000 2.337 114 A HA 1.105 5.425 4.320 -0.000 0.000 0.331 114 A C 0.607 178.265 177.584 0.124 0.000 1.137 114 A CA 0.267 52.343 52.037 0.066 0.000 0.807 114 A CB 1.926 20.948 19.000 0.036 0.000 1.250 114 A HN 2.060 nan 8.150 nan 0.000 0.468 115 G N -0.802 108.118 108.800 0.200 0.000 2.441 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 115 G C -1.626 173.461 174.900 0.311 0.000 1.393 115 G CA -0.669 44.603 45.100 0.287 0.000 0.796 115 G HN 0.980 nan 8.290 nan 0.000 0.494 116 H N -0.083 119.130 119.070 0.238 0.000 2.690 116 H HA 0.612 5.168 4.556 -0.000 0.000 0.280 116 H C -0.755 174.729 175.328 0.261 0.000 1.138 116 H CA -0.806 55.319 56.048 0.129 0.000 1.241 116 H CB 0.135 29.940 29.762 0.071 0.000 1.394 116 H HN 0.585 nan 8.280 nan 0.000 0.489 117 F N 1.771 121.803 119.950 0.137 0.000 2.829 117 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 117 F C -2.543 173.268 175.800 0.019 0.000 1.153 117 F CA -1.118 56.898 58.000 0.027 0.000 0.912 117 F CB 0.420 39.434 39.000 0.023 0.000 1.292 117 F HN 0.008 nan 8.300 nan 0.000 0.447 118 V N 1.240 121.155 119.914 0.001 0.000 2.656 118 V HA 0.990 5.110 4.120 -0.000 0.000 0.307 118 V C -0.028 176.141 176.094 0.125 0.000 1.051 118 V CA 0.044 62.306 62.300 -0.063 0.000 0.893 118 V CB 1.277 33.069 31.823 -0.051 0.000 0.999 118 V HN 1.432 nan 8.190 nan 0.000 0.426 119 G N 2.318 111.216 108.800 0.164 0.000 2.608 119 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 119 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 119 G C -2.033 172.983 174.900 0.193 0.000 1.425 119 G CA -0.493 44.730 45.100 0.205 0.000 0.787 119 G HN 0.547 nan 8.290 nan 0.000 0.484 120 V N 1.227 121.285 119.914 0.238 0.000 2.376 120 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 120 V C -0.059 175.962 176.094 -0.121 0.000 1.015 120 V CA -0.724 61.632 62.300 0.092 0.000 0.834 120 V CB 0.914 32.881 31.823 0.241 0.000 1.001 120 V HN 0.938 nan 8.190 nan 0.000 0.428 121 E N 3.956 123.996 120.200 -0.266 0.000 2.242 121 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 121 E C -1.475 174.711 176.600 -0.689 0.000 1.002 121 E CA -0.666 55.555 56.400 -0.299 0.000 0.841 121 E CB 1.496 31.121 29.700 -0.124 0.000 1.109 121 E HN 0.436 nan 8.360 nan 0.000 0.394 122 F N 1.513 121.405 119.950 -0.097 0.000 2.453 122 F HA 0.208 4.734 4.527 -0.000 0.000 0.358 122 F C -0.221 175.578 175.800 -0.002 0.000 1.129 122 F CA -0.944 56.977 58.000 -0.133 0.000 1.200 122 F CB 0.986 39.828 39.000 -0.262 0.000 1.431 122 F HN 0.441 nan 8.300 nan 0.000 0.503 123 D N 1.673 122.048 120.400 -0.042 0.000 2.325 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 123 D C 0.998 177.350 176.300 0.086 0.000 1.196 123 D CA 0.295 54.235 54.000 -0.100 0.000 0.866 123 D CB 1.364 41.803 40.800 -0.602 0.000 1.101 123 D HN 0.521 nan 8.370 nan 0.000 0.476 124 T N 1.252 115.937 114.554 0.218 0.000 3.176 124 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 124 T C -0.129 174.748 174.700 0.295 0.000 1.021 124 T CA -0.469 61.784 62.100 0.255 0.000 0.905 124 T CB -0.322 68.701 68.868 0.257 0.000 1.057 124 T HN 0.333 nan 8.240 nan 0.000 0.558 125 Y N 0.504 120.909 120.300 0.175 0.000 2.519 125 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 125 Y C -1.004 175.029 175.900 0.220 0.000 1.089 125 Y CA -1.223 56.979 58.100 0.170 0.000 1.025 125 Y CB 2.120 40.665 38.460 0.141 0.000 1.318 125 Y HN 0.017 nan 8.280 nan 0.000 0.452 126 S N 4.467 119.929 115.700 -0.395 0.000 2.464 126 S HA 0.351 4.821 4.470 -0.000 0.000 0.313 126 S C -1.213 173.395 174.600 0.013 0.000 1.078 126 S CA -0.528 57.609 58.200 -0.106 0.000 1.096 126 S CB -0.940 62.159 63.200 -0.169 0.000 1.032 126 S HN 0.621 nan 8.310 nan 0.000 0.498 127 N N 2.715 121.590 118.700 0.293 0.000 2.415 127 N HA 0.140 4.880 4.740 -0.000 0.000 0.246 127 N C 1.199 176.766 175.510 0.095 0.000 1.078 127 N CA -0.192 53.023 53.050 0.274 0.000 0.942 127 N CB 1.412 40.115 38.487 0.359 0.000 1.140 127 N HN 0.616 nan 8.380 nan 0.000 0.501 128 S N 1.603 117.318 115.700 0.025 0.000 2.419 128 S HA -0.212 4.257 4.470 -0.000 0.000 0.233 128 S C 1.415 175.969 174.600 -0.076 0.000 1.016 128 S CA 0.744 58.934 58.200 -0.017 0.000 0.974 128 S CB -0.210 62.979 63.200 -0.018 0.000 0.786 128 S HN 0.702 nan 8.310 nan 0.000 0.492 129 E N 0.337 120.408 120.200 -0.214 0.000 2.515 129 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 129 E C -0.059 176.286 176.600 -0.424 0.000 1.071 129 E CA 0.681 56.859 56.400 -0.369 0.000 0.880 129 E CB -0.417 28.950 29.700 -0.556 0.000 0.828 129 E HN 0.765 nan 8.360 nan 0.000 0.540 130 Y N 0.493 120.828 120.300 0.058 0.000 2.738 130 Y HA 0.287 4.837 4.550 -0.000 0.000 0.249 130 Y C 0.013 175.941 175.900 0.046 0.000 1.157 130 Y CA -1.368 56.767 58.100 0.059 0.000 1.189 130 Y CB -0.080 38.430 38.460 0.082 0.000 1.262 130 Y HN -0.102 nan 8.280 nan 0.000 0.554 131 N N 1.280 120.054 118.700 0.122 0.000 2.721 131 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 131 N C -0.972 174.563 175.510 0.042 0.000 1.072 131 N CA 1.106 54.194 53.050 0.064 0.000 0.710 131 N CB -0.698 37.823 38.487 0.057 0.000 0.993 131 N HN 0.403 nan 8.380 nan 0.000 0.547 132 D N 0.691 121.125 120.400 0.056 0.000 2.399 132 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 132 D C -1.691 174.509 176.300 -0.167 0.000 1.133 132 D CA -0.653 53.318 54.000 -0.048 0.000 0.890 132 D CB 0.530 41.376 40.800 0.076 0.000 1.201 132 D HN 0.116 nan 8.370 nan 0.000 0.432 133 P HA 0.072 nan 4.420 nan 0.000 0.271 133 P C -1.809 175.396 177.300 -0.158 0.000 1.233 133 P CA -0.826 62.123 63.100 -0.251 0.000 0.789 133 P CB 0.112 31.616 31.700 -0.326 0.000 0.951 134 P HA -0.054 nan 4.420 nan 0.000 0.237 134 P C 0.161 177.450 177.300 -0.018 0.000 1.178 134 P CA 1.155 64.226 63.100 -0.048 0.000 0.766 134 P CB 0.047 31.728 31.700 -0.032 0.000 0.876 135 T N -3.825 110.746 114.554 0.027 0.000 2.864 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 135 T C -0.465 174.397 174.700 0.269 0.000 1.082 135 T CA -0.869 61.289 62.100 0.097 0.000 1.009 135 T CB 1.142 70.060 68.868 0.084 0.000 1.234 135 T HN -0.284 nan 8.240 nan 0.000 0.526 136 D N 2.350 122.897 120.400 0.245 0.000 2.506 136 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 136 D C 0.244 176.839 176.300 0.492 0.000 1.143 136 D CA 0.942 55.142 54.000 0.334 0.000 0.871 136 D CB 0.127 41.034 40.800 0.179 0.000 1.190 136 D HN 0.804 nan 8.370 nan 0.000 0.459 137 H N -2.249 117.041 119.070 0.367 0.000 3.042 137 H HA 0.486 5.042 4.556 -0.000 0.000 0.346 137 H C -1.444 174.030 175.328 0.244 0.000 1.294 137 H CA -1.001 55.240 56.048 0.322 0.000 1.141 137 H CB 0.129 29.998 29.762 0.178 0.000 1.872 137 H HN 0.036 nan 8.280 nan 0.000 0.541 138 V N 0.946 120.928 119.914 0.113 0.000 2.435 138 V HA 0.672 4.792 4.120 -0.000 0.000 0.290 138 V C 0.675 176.725 176.094 -0.072 0.000 1.030 138 V CA 0.030 62.203 62.300 -0.212 0.000 0.881 138 V CB 1.259 32.886 31.823 -0.327 0.000 0.983 138 V HN 1.029 nan 8.190 nan 0.000 0.445 139 G N 4.058 112.778 108.800 -0.133 0.000 2.574 139 G HA2 0.715 4.675 3.960 -0.000 0.000 0.299 139 G HA3 0.715 4.675 3.960 -0.000 0.000 0.299 139 G C -1.250 173.630 174.900 -0.034 0.000 1.298 139 G CA -0.651 44.448 45.100 -0.002 0.000 0.952 139 G HN 0.435 nan 8.290 nan 0.000 0.477 140 I N 1.981 122.561 120.570 0.017 0.000 2.330 140 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 140 I C -1.000 175.135 176.117 0.029 0.000 1.001 140 I CA -0.709 60.612 61.300 0.036 0.000 1.193 140 I CB 1.284 39.313 38.000 0.050 0.000 1.345 140 I HN 0.298 nan 8.210 nan 0.000 0.461 141 D N 6.139 126.558 120.400 0.031 0.000 2.256 141 D HA 0.432 5.072 4.640 -0.000 0.000 0.246 141 D C -0.332 175.874 176.300 -0.156 0.000 1.042 141 D CA -0.304 53.682 54.000 -0.023 0.000 0.841 141 D CB 3.083 43.929 40.800 0.076 0.000 1.223 141 D HN 0.068 nan 8.370 nan 0.000 0.470 142 V N 3.509 123.286 119.914 -0.227 0.000 2.327 142 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 142 V C -0.024 175.826 176.094 -0.406 0.000 1.019 142 V CA -0.842 61.286 62.300 -0.286 0.000 0.814 142 V CB 0.226 31.968 31.823 -0.136 0.000 1.040 142 V HN 0.562 nan 8.190 nan 0.000 0.440 143 N N 1.777 120.000 118.700 -0.796 0.000 2.747 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 143 N C -0.062 175.196 175.510 -0.420 0.000 1.107 143 N CA 1.492 54.125 53.050 -0.696 0.000 0.707 143 N CB -0.811 37.501 38.487 -0.291 0.000 1.054 143 N HN 0.845 nan 8.380 nan 0.000 0.555 144 S N -1.504 113.941 115.700 -0.425 0.000 2.669 144 S HA 0.271 4.741 4.470 -0.000 0.000 0.304 144 S C 0.522 175.156 174.600 0.057 0.000 1.021 144 S CA -0.201 57.976 58.200 -0.038 0.000 0.854 144 S CB 0.675 63.842 63.200 -0.055 0.000 1.048 144 S HN 0.402 nan 8.310 nan 0.000 0.452 145 V N 0.328 120.264 119.914 0.036 0.000 3.510 145 V HA 0.293 4.413 4.120 -0.000 0.000 0.270 145 V C 0.723 176.805 176.094 -0.021 0.000 1.201 145 V CA 1.178 63.454 62.300 -0.040 0.000 1.166 145 V CB -0.499 31.156 31.823 -0.280 0.000 0.825 145 V HN 0.774 nan 8.190 nan 0.000 0.484 146 D N 2.081 122.486 120.400 0.008 0.000 2.517 146 D HA 0.173 4.813 4.640 -0.000 0.000 0.220 146 D C 0.192 176.523 176.300 0.052 0.000 1.158 146 D CA 0.230 54.278 54.000 0.080 0.000 0.992 146 D CB 0.272 41.130 40.800 0.096 0.000 1.058 146 D HN 0.446 nan 8.370 nan 0.000 0.516 147 S N 1.302 117.043 115.700 0.069 0.000 2.599 147 S HA -0.065 4.405 4.470 -0.000 0.000 0.303 147 S C 1.890 176.511 174.600 0.034 0.000 1.267 147 S CA -0.561 57.673 58.200 0.056 0.000 1.055 147 S CB 1.456 64.713 63.200 0.095 0.000 0.790 147 S HN 0.325 nan 8.310 nan 0.000 0.500 148 V N 3.077 123.002 119.914 0.017 0.000 2.515 148 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 148 V C 1.056 177.163 176.094 0.022 0.000 1.058 148 V CA 1.575 63.881 62.300 0.011 0.000 1.064 148 V CB -0.429 31.395 31.823 0.001 0.000 0.675 148 V HN 0.769 nan 8.190 nan 0.000 0.461 149 K N -0.581 119.839 120.400 0.033 0.000 2.587 149 K HA 0.452 4.772 4.320 -0.000 0.000 0.276 149 K C -1.101 175.533 176.600 0.058 0.000 0.956 149 K CA -0.140 56.170 56.287 0.038 0.000 0.857 149 K CB 2.372 34.892 32.500 0.034 0.000 1.431 149 K HN 0.211 nan 8.250 nan 0.000 0.420 150 T N -1.626 112.967 114.554 0.065 0.000 2.864 150 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 150 T C -1.493 173.265 174.700 0.097 0.000 1.166 150 T CA -0.756 61.407 62.100 0.105 0.000 1.007 150 T CB 1.736 70.681 68.868 0.128 0.000 1.219 150 T HN 0.320 nan 8.240 nan 0.000 0.506 151 V N 1.743 121.740 119.914 0.139 0.000 2.733 151 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 151 V C -2.912 173.314 176.094 0.219 0.000 1.084 151 V CA -2.283 60.100 62.300 0.139 0.000 0.905 151 V CB 2.243 34.133 31.823 0.112 0.000 1.010 151 V HN 0.899 nan 8.190 nan 0.000 0.424 152 P HA 0.210 nan 4.420 nan 0.000 0.266 152 P C -1.635 175.879 177.300 0.356 0.000 1.195 152 P CA 0.530 63.776 63.100 0.243 0.000 0.768 152 P CB 0.219 32.011 31.700 0.153 0.000 0.838 153 W N 3.338 124.723 121.300 0.143 0.000 3.363 153 W HA 0.405 5.065 4.660 -0.000 0.000 0.306 153 W C -1.893 174.709 176.519 0.138 0.000 1.253 153 W CA -0.604 56.826 57.345 0.142 0.000 1.195 153 W CB 1.267 30.833 29.460 0.176 0.000 1.366 153 W HN 0.151 nan 8.180 nan 0.000 0.551 154 N N 3.046 121.352 118.700 -0.656 0.000 2.446 154 N HA 0.345 5.085 4.740 -0.000 0.000 0.265 154 N C -1.413 173.401 175.510 -1.161 0.000 0.975 154 N CA -0.188 52.474 53.050 -0.646 0.000 0.928 154 N CB 1.915 40.207 38.487 -0.326 0.000 1.160 154 N HN 0.313 nan 8.380 nan 0.000 0.495 155 S N 3.201 118.363 115.700 -0.896 0.000 2.422 155 S HA 0.307 4.776 4.470 -0.000 0.000 0.283 155 S C -0.525 173.902 174.600 -0.287 0.000 1.163 155 S CA -0.603 57.180 58.200 -0.695 0.000 1.054 155 S CB -0.205 62.874 63.200 -0.202 0.000 0.967 155 S HN 0.348 nan 8.310 nan 0.000 0.499 156 V N 5.684 125.469 119.914 -0.214 0.000 2.364 156 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 156 V C 0.742 176.820 176.094 -0.027 0.000 1.036 156 V CA -0.682 61.557 62.300 -0.103 0.000 0.880 156 V CB 1.116 32.883 31.823 -0.093 0.000 0.991 156 V HN 0.918 nan 8.190 nan 0.000 0.460 157 S N 4.483 120.175 115.700 -0.013 0.000 2.596 157 S HA 0.334 4.804 4.470 -0.000 0.000 0.298 157 S C 1.400 176.007 174.600 0.011 0.000 1.255 157 S CA 0.878 59.084 58.200 0.011 0.000 1.083 157 S CB -0.304 62.901 63.200 0.008 0.000 0.837 157 S HN 1.871 nan 8.310 nan 0.000 0.499 158 G N 2.898 111.713 108.800 0.025 0.000 2.179 158 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.260 158 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.260 158 G C 0.171 175.080 174.900 0.014 0.000 0.977 158 G CA 0.108 45.219 45.100 0.020 0.000 0.641 158 G HN 1.420 nan 8.290 nan 0.000 0.533 159 A N -0.241 122.585 122.820 0.012 0.000 2.306 159 A HA 0.770 5.090 4.320 -0.000 0.000 0.314 159 A C 0.313 177.881 177.584 -0.026 0.000 1.164 159 A CA -0.157 51.875 52.037 -0.008 0.000 0.822 159 A CB 1.582 20.571 19.000 -0.019 0.000 1.130 159 A HN 1.058 nan 8.150 nan 0.000 0.496 160 V N 3.334 123.218 119.914 -0.050 0.000 2.432 160 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 160 V C -0.046 175.937 176.094 -0.185 0.000 1.046 160 V CA -0.120 62.121 62.300 -0.099 0.000 0.945 160 V CB 1.074 32.863 31.823 -0.058 0.000 0.992 160 V HN 0.596 nan 8.190 nan 0.000 0.471 161 V N 6.221 125.889 119.914 -0.409 0.000 2.435 161 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 161 V C 0.024 175.796 176.094 -0.537 0.000 1.030 161 V CA -0.933 61.041 62.300 -0.543 0.000 0.881 161 V CB 1.721 32.924 31.823 -1.034 0.000 0.983 161 V HN 0.808 nan 8.190 nan 0.000 0.445 162 K N 3.270 123.478 120.400 -0.320 0.000 2.182 162 K HA 0.782 5.102 4.320 -0.000 0.000 0.262 162 K C -1.224 175.189 176.600 -0.312 0.000 0.957 162 K CA -0.521 55.606 56.287 -0.267 0.000 0.842 162 K CB 2.184 34.596 32.500 -0.146 0.000 1.099 162 K HN 0.462 nan 8.250 nan 0.000 0.438 163 V N 1.861 121.492 119.914 -0.471 0.000 2.656 163 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 163 V C -0.661 175.161 176.094 -0.453 0.000 1.051 163 V CA -0.815 61.169 62.300 -0.528 0.000 0.893 163 V CB 2.215 33.484 31.823 -0.925 0.000 0.999 163 V HN 0.792 nan 8.190 nan 0.000 0.426 164 T N 3.424 117.847 114.554 -0.218 0.000 2.841 164 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 164 T C -0.668 174.020 174.700 -0.019 0.000 0.991 164 T CA -0.436 61.600 62.100 -0.106 0.000 0.966 164 T CB 1.657 70.489 68.868 -0.060 0.000 0.962 164 T HN 0.380 nan 8.240 nan 0.000 0.438 165 V N 4.653 124.602 119.914 0.058 0.000 2.540 165 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 165 V C -0.482 175.676 176.094 0.107 0.000 1.035 165 V CA -0.840 61.553 62.300 0.155 0.000 0.873 165 V CB 1.773 33.810 31.823 0.356 0.000 0.992 165 V HN 0.812 nan 8.190 nan 0.000 0.428 166 I N 4.423 125.004 120.570 0.019 0.000 2.447 166 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 166 I C -1.509 174.485 176.117 -0.205 0.000 1.023 166 I CA -0.722 60.514 61.300 -0.108 0.000 1.083 166 I CB 1.966 39.910 38.000 -0.094 0.000 1.245 166 I HN 0.621 nan 8.210 nan 0.000 0.434 167 Y N 5.643 125.557 120.300 -0.643 0.000 2.369 167 Y HA 0.359 4.909 4.550 -0.000 0.000 0.337 167 Y C -0.443 175.238 175.900 -0.364 0.000 0.961 167 Y CA -0.865 56.859 58.100 -0.628 0.000 1.186 167 Y CB 1.047 38.765 38.460 -1.237 0.000 1.139 167 Y HN 0.525 nan 8.280 nan 0.000 0.494 168 D N 3.288 123.243 120.400 -0.742 0.000 2.280 168 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 168 D C 0.977 176.857 176.300 -0.701 0.000 1.129 168 D CA 0.220 53.905 54.000 -0.525 0.000 0.848 168 D CB 1.671 42.273 40.800 -0.330 0.000 1.107 168 D HN 0.567 nan 8.370 nan 0.000 0.471 169 S N 2.579 118.054 115.700 -0.374 0.000 2.351 169 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 169 S C 1.853 176.363 174.600 -0.150 0.000 1.035 169 S CA 1.826 59.919 58.200 -0.178 0.000 1.031 169 S CB -0.242 62.963 63.200 0.008 0.000 0.928 169 S HN 0.534 nan 8.310 nan 0.000 0.433 170 S N 0.778 116.406 115.700 -0.119 0.000 2.359 170 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 170 S C 2.170 176.708 174.600 -0.102 0.000 1.039 170 S CA 2.027 60.176 58.200 -0.086 0.000 1.042 170 S CB -1.009 62.149 63.200 -0.070 0.000 0.915 170 S HN 0.940 nan 8.310 nan 0.000 0.439 171 T N -1.073 113.393 114.554 -0.146 0.000 3.088 171 T HA 0.182 4.532 4.350 -0.000 0.000 0.259 171 T C 0.511 175.120 174.700 -0.151 0.000 1.122 171 T CA 0.373 62.395 62.100 -0.130 0.000 1.095 171 T CB -0.446 68.345 68.868 -0.129 0.000 0.930 171 T HN 0.398 nan 8.240 nan 0.000 0.508 172 K N 1.153 121.405 120.400 -0.247 0.000 3.069 172 K HA -0.125 4.195 4.320 -0.000 0.000 0.267 172 K C -0.680 175.798 176.600 -0.204 0.000 1.082 172 K CA 0.682 56.836 56.287 -0.222 0.000 0.782 172 K CB -2.414 30.089 32.500 0.006 0.000 1.230 172 K HN 0.474 nan 8.250 nan 0.000 0.488 173 T N 1.147 115.492 114.554 -0.348 0.000 2.799 173 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 173 T C -0.355 174.249 174.700 -0.159 0.000 0.973 173 T CA -0.680 61.316 62.100 -0.173 0.000 1.035 173 T CB 1.370 70.155 68.868 -0.139 0.000 0.932 173 T HN 0.193 nan 8.240 nan 0.000 0.469 174 L N 4.334 125.603 121.223 0.076 0.000 2.294 174 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 174 L C -0.233 176.696 176.870 0.098 0.000 1.015 174 L CA -0.165 54.788 54.840 0.188 0.000 0.831 174 L CB 0.925 43.180 42.059 0.327 0.000 1.217 174 L HN 0.704 nan 8.230 nan 0.000 0.420 175 S N 3.935 119.668 115.700 0.056 0.000 2.503 175 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 175 S C -0.691 173.949 174.600 0.067 0.000 1.087 175 S CA -0.789 57.438 58.200 0.044 0.000 1.042 175 S CB 1.877 65.079 63.200 0.003 0.000 1.043 175 S HN 0.356 nan 8.310 nan 0.000 0.489 176 V N 0.888 120.842 119.914 0.067 0.000 2.735 176 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 176 V C -0.153 175.966 176.094 0.041 0.000 1.061 176 V CA -0.831 61.513 62.300 0.074 0.000 0.913 176 V CB 1.663 33.547 31.823 0.103 0.000 1.005 176 V HN 1.243 nan 8.190 nan 0.000 0.428 177 A N 3.282 126.116 122.820 0.024 0.000 2.359 177 A HA 0.900 5.220 4.320 -0.000 0.000 0.303 177 A C -1.111 176.471 177.584 -0.003 0.000 1.066 177 A CA -0.548 51.496 52.037 0.012 0.000 0.730 177 A CB 1.731 20.730 19.000 -0.001 0.000 1.211 177 A HN 0.758 nan 8.150 nan 0.000 0.439 178 V N 1.611 121.536 119.914 0.019 0.000 2.540 178 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 178 V C 0.044 176.182 176.094 0.073 0.000 1.035 178 V CA -0.525 61.785 62.300 0.017 0.000 0.873 178 V CB 1.972 33.785 31.823 -0.016 0.000 0.992 178 V HN 0.863 nan 8.190 nan 0.000 0.428 179 T N 4.528 119.103 114.554 0.035 0.000 2.738 179 T HA 0.311 4.661 4.350 -0.000 0.000 0.298 179 T C 0.199 174.964 174.700 0.109 0.000 0.962 179 T CA -0.347 61.784 62.100 0.052 0.000 0.972 179 T CB -0.030 68.829 68.868 -0.016 0.000 0.928 179 T HN 0.603 nan 8.240 nan 0.000 0.474 180 N N 2.150 120.942 118.700 0.153 0.000 2.381 180 N HA 0.061 4.801 4.740 -0.000 0.000 0.254 180 N C 1.065 176.601 175.510 0.044 0.000 1.264 180 N CA -0.377 52.754 53.050 0.135 0.000 0.942 180 N CB 1.000 39.557 38.487 0.118 0.000 1.190 180 N HN 0.581 nan 8.380 nan 0.000 0.495 181 D N 0.017 120.422 120.400 0.008 0.000 2.183 181 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 181 D C 1.393 177.690 176.300 -0.005 0.000 0.969 181 D CA 1.115 55.109 54.000 -0.010 0.000 0.842 181 D CB -0.059 40.725 40.800 -0.028 0.000 0.957 181 D HN 0.697 nan 8.370 nan 0.000 0.484 182 N N -1.631 117.066 118.700 -0.004 0.000 2.550 182 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 182 N C 1.447 176.963 175.510 0.010 0.000 1.110 182 N CA 0.804 53.855 53.050 0.000 0.000 0.912 182 N CB 0.358 38.844 38.487 -0.001 0.000 0.968 182 N HN 0.220 nan 8.380 nan 0.000 0.448 183 G N 0.418 109.228 108.800 0.017 0.000 2.313 183 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 183 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 183 G C -0.375 174.544 174.900 0.032 0.000 1.023 183 G CA 0.095 45.207 45.100 0.019 0.000 0.626 183 G HN 0.417 nan 8.290 nan 0.000 0.503 184 D N 1.506 121.931 120.400 0.041 0.000 2.443 184 D HA 0.422 5.062 4.640 -0.000 0.000 0.234 184 D C 0.879 177.227 176.300 0.079 0.000 1.172 184 D CA 0.949 54.982 54.000 0.056 0.000 0.878 184 D CB 0.650 41.488 40.800 0.063 0.000 1.204 184 D HN 0.793 nan 8.370 nan 0.000 0.453 185 I N -2.211 118.405 120.570 0.077 0.000 2.603 185 I HA 0.537 4.707 4.170 -0.000 0.000 0.300 185 I C -0.059 176.124 176.117 0.110 0.000 1.017 185 I CA -0.550 60.802 61.300 0.087 0.000 1.098 185 I CB 2.013 40.044 38.000 0.052 0.000 1.279 185 I HN -0.031 nan 8.210 nan 0.000 0.437 186 T N 2.875 117.507 114.554 0.130 0.000 2.861 186 T HA 0.767 5.117 4.350 -0.000 0.000 0.287 186 T C -0.296 174.451 174.700 0.079 0.000 1.003 186 T CA -0.592 61.590 62.100 0.137 0.000 0.977 186 T CB 1.647 70.659 68.868 0.239 0.000 0.996 186 T HN 0.986 nan 8.240 nan 0.000 0.448 187 T N 0.235 114.828 114.554 0.066 0.000 2.906 187 T HA 0.860 5.210 4.350 -0.000 0.000 0.295 187 T C -0.904 173.822 174.700 0.042 0.000 1.075 187 T CA -0.890 61.236 62.100 0.044 0.000 1.005 187 T CB 1.704 70.593 68.868 0.035 0.000 1.136 187 T HN 0.684 nan 8.240 nan 0.000 0.498 188 I N 0.547 121.137 120.570 0.034 0.000 2.753 188 I HA 0.655 4.825 4.170 -0.000 0.000 0.291 188 I C -1.697 174.443 176.117 0.038 0.000 1.425 188 I CA -0.747 60.574 61.300 0.035 0.000 1.039 188 I CB 1.576 39.593 38.000 0.027 0.000 1.349 188 I HN 1.220 nan 8.210 nan 0.000 0.430 189 A N 5.374 128.216 122.820 0.036 0.000 2.498 189 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 189 A C -1.423 176.184 177.584 0.038 0.000 1.075 189 A CA -0.457 51.602 52.037 0.038 0.000 0.714 189 A CB 2.113 21.125 19.000 0.019 0.000 1.299 189 A HN 0.621 nan 8.150 nan 0.000 0.407 190 Q N 0.461 120.291 119.800 0.050 0.000 2.352 190 Q HA 0.496 4.836 4.340 -0.000 0.000 0.270 190 Q C -1.936 174.100 176.000 0.060 0.000 1.006 190 Q CA -0.414 55.417 55.803 0.047 0.000 0.880 190 Q CB 1.975 30.744 28.738 0.052 0.000 1.392 190 Q HN 0.762 nan 8.270 nan 0.000 0.401 191 V N 3.710 123.648 119.914 0.040 0.000 2.521 191 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 191 V C -0.471 175.669 176.094 0.076 0.000 1.034 191 V CA 0.014 62.340 62.300 0.044 0.000 1.045 191 V CB 0.947 32.778 31.823 0.015 0.000 0.974 191 V HN 0.606 nan 8.190 nan 0.000 0.480 192 V N 4.140 124.140 119.914 0.144 0.000 2.612 192 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 192 V C -0.385 175.814 176.094 0.175 0.000 1.059 192 V CA -0.793 61.590 62.300 0.137 0.000 0.886 192 V CB 1.987 33.898 31.823 0.146 0.000 1.007 192 V HN 0.807 nan 8.190 nan 0.000 0.426 193 D N 4.356 124.805 120.400 0.081 0.000 2.470 193 D HA 0.252 4.892 4.640 -0.000 0.000 0.226 193 D C 1.226 177.531 176.300 0.010 0.000 1.196 193 D CA -0.012 54.019 54.000 0.052 0.000 0.979 193 D CB 0.895 41.686 40.800 -0.014 0.000 1.059 193 D HN 0.516 nan 8.370 nan 0.000 0.515 194 L N 2.661 123.903 121.223 0.032 0.000 2.127 194 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 194 L C 2.442 179.276 176.870 -0.060 0.000 1.089 194 L CA 0.982 55.812 54.840 -0.017 0.000 0.757 194 L CB -0.304 41.718 42.059 -0.061 0.000 0.899 194 L HN 0.333 nan 8.230 nan 0.000 0.434 195 K N 0.648 120.887 120.400 -0.268 0.000 2.026 195 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 195 K C 2.162 178.462 176.600 -0.499 0.000 1.048 195 K CA 1.451 57.221 56.287 -0.862 0.000 0.929 195 K CB -0.058 31.880 32.500 -0.936 0.000 0.713 195 K HN 0.255 nan 8.250 nan 0.000 0.439 196 A N 0.980 123.646 122.820 -0.256 0.000 1.929 196 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 196 A C 1.775 179.343 177.584 -0.027 0.000 1.176 196 A CA 1.167 53.126 52.037 -0.130 0.000 0.628 196 A CB -0.121 18.820 19.000 -0.098 0.000 0.816 196 A HN 0.150 nan 8.150 nan 0.000 0.444 197 K N -1.074 119.327 120.400 0.001 0.000 2.323 197 K HA 0.359 4.679 4.320 -0.000 0.000 0.197 197 K C 0.069 176.785 176.600 0.194 0.000 1.043 197 K CA 0.361 56.682 56.287 0.057 0.000 0.997 197 K CB -0.019 32.488 32.500 0.012 0.000 0.807 197 K HN 0.447 nan 8.250 nan 0.000 0.497 198 L N 1.322 122.670 121.223 0.208 0.000 2.350 198 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 198 L C -2.454 174.667 176.870 0.417 0.000 1.015 198 L CA -2.298 52.686 54.840 0.241 0.000 0.821 198 L CB 2.659 44.771 42.059 0.088 0.000 1.370 198 L HN -0.162 nan 8.230 nan 0.000 0.416 199 P HA 0.127 nan 4.420 nan 0.000 0.274 199 P C -0.195 177.025 177.300 -0.133 0.000 1.256 199 P CA -0.272 62.914 63.100 0.144 0.000 0.795 199 P CB 0.919 32.618 31.700 -0.002 0.000 1.038 200 E N 0.230 119.999 120.200 -0.719 0.000 2.070 200 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 200 E C 0.558 176.890 176.600 -0.446 0.000 1.004 200 E CA 1.337 57.059 56.400 -1.128 0.000 0.805 200 E CB -0.088 28.988 29.700 -1.040 0.000 0.744 200 E HN 0.374 nan 8.360 nan 0.000 0.451 201 R N 0.774 121.107 120.500 -0.279 0.000 2.346 201 R HA 0.359 4.699 4.340 -0.000 0.000 0.311 201 R C -0.402 175.817 176.300 -0.135 0.000 0.983 201 R CA -0.380 55.629 56.100 -0.152 0.000 0.880 201 R CB 1.815 32.040 30.300 -0.126 0.000 1.100 201 R HN -0.016 nan 8.270 nan 0.000 0.453 202 V N -1.188 118.658 119.914 -0.114 0.000 3.182 202 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 202 V C -0.933 175.044 176.094 -0.194 0.000 1.240 202 V CA -1.159 61.020 62.300 -0.202 0.000 1.063 202 V CB 2.495 34.127 31.823 -0.319 0.000 1.076 202 V HN 0.618 nan 8.190 nan 0.000 0.446 203 K N 0.686 120.897 120.400 -0.314 0.000 2.316 203 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 203 K C -1.892 174.404 176.600 -0.506 0.000 0.934 203 K CA -0.367 55.771 56.287 -0.248 0.000 0.802 203 K CB 2.287 34.656 32.500 -0.220 0.000 1.171 203 K HN 0.599 nan 8.250 nan 0.000 0.426 204 F N 0.139 119.911 119.950 -0.297 0.000 2.470 204 F HA 0.688 5.214 4.527 -0.000 0.000 0.329 204 F C 0.896 176.388 175.800 -0.513 0.000 1.072 204 F CA -0.014 57.728 58.000 -0.430 0.000 0.989 204 F CB 2.240 41.191 39.000 -0.080 0.000 1.193 204 F HN 0.672 nan 8.300 nan 0.000 0.481 205 G N 0.787 109.044 108.800 -0.905 0.000 2.340 205 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 205 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 205 G C -2.246 171.945 174.900 -1.181 0.000 1.291 205 G CA -0.819 43.679 45.100 -1.005 0.000 0.841 205 G HN 0.298 nan 8.290 nan 0.000 0.500 206 F N -0.060 119.741 119.950 -0.248 0.000 2.577 206 F HA 0.851 5.378 4.527 -0.000 0.000 0.318 206 F C 0.489 176.332 175.800 0.073 0.000 1.065 206 F CA -0.834 57.123 58.000 -0.071 0.000 0.929 206 F CB 2.714 41.538 39.000 -0.292 0.000 1.237 206 F HN 0.546 nan 8.300 nan 0.000 0.468 207 S N 1.032 116.819 115.700 0.144 0.000 2.541 207 S HA 0.923 5.393 4.470 -0.000 0.000 0.271 207 S C -1.514 172.975 174.600 -0.184 0.000 1.133 207 S CA -0.323 57.822 58.200 -0.091 0.000 0.876 207 S CB 1.506 64.473 63.200 -0.389 0.000 1.105 207 S HN 1.084 nan 8.310 nan 0.000 0.470 208 A N 1.992 124.660 122.820 -0.254 0.000 2.572 208 A HA 0.924 5.244 4.320 -0.000 0.000 0.295 208 A C -0.599 176.757 177.584 -0.380 0.000 1.072 208 A CA -0.372 51.402 52.037 -0.439 0.000 0.691 208 A CB 1.569 20.162 19.000 -0.678 0.000 1.291 208 A HN 1.663 nan 8.150 nan 0.000 0.404 209 S N -0.212 115.254 115.700 -0.391 0.000 2.607 209 S HA 0.944 5.413 4.470 -0.000 0.000 0.273 209 S C -0.174 174.370 174.600 -0.092 0.000 1.148 209 S CA -0.140 57.939 58.200 -0.202 0.000 0.833 209 S CB 1.469 64.570 63.200 -0.165 0.000 1.130 209 S HN 2.241 nan 8.310 nan 0.000 0.470 210 G N 0.062 108.836 108.800 -0.043 0.000 2.766 210 G HA2 0.767 4.727 3.960 -0.000 0.000 0.288 210 G HA3 0.767 4.727 3.960 -0.000 0.000 0.288 210 G C -0.550 174.322 174.900 -0.047 0.000 1.408 210 G CA -0.203 44.890 45.100 -0.011 0.000 0.852 210 G HN 1.516 nan 8.290 nan 0.000 0.487 211 S N -1.253 114.415 115.700 -0.054 0.000 2.998 211 S HA 0.503 4.973 4.470 -0.000 0.000 0.307 211 S C 1.363 175.942 174.600 -0.035 0.000 1.063 211 S CA -0.254 57.915 58.200 -0.051 0.000 0.895 211 S CB 0.607 63.766 63.200 -0.070 0.000 1.362 211 S HN 0.695 nan 8.310 nan 0.000 0.657 212 L N 0.408 121.626 121.223 -0.009 0.000 1.988 212 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 212 L C 2.155 179.090 176.870 0.107 0.000 1.071 212 L CA 2.105 56.963 54.840 0.031 0.000 0.744 212 L CB -1.039 41.040 42.059 0.033 0.000 0.893 212 L HN 0.909 nan 8.230 nan 0.000 0.433 213 G N -1.415 107.448 108.800 0.105 0.000 2.796 213 G HA2 0.080 4.040 3.960 -0.000 0.000 0.210 213 G HA3 0.080 4.040 3.960 -0.000 0.000 0.210 213 G C 0.699 175.720 174.900 0.202 0.000 1.146 213 G CA 0.399 45.620 45.100 0.202 0.000 0.779 213 G HN 0.478 nan 8.290 nan 0.000 0.535 214 G N 0.599 109.429 108.800 0.051 0.000 2.404 214 G HA2 0.602 4.562 3.960 -0.000 0.000 0.316 214 G HA3 0.602 4.562 3.960 -0.000 0.000 0.316 214 G C -0.398 174.504 174.900 0.004 0.000 1.074 214 G CA -0.602 44.504 45.100 0.011 0.000 0.989 214 G HN 0.277 nan 8.290 nan 0.000 0.430 215 R N 1.482 121.997 120.500 0.025 0.000 2.643 215 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 215 R C -0.811 175.464 176.300 -0.041 0.000 1.037 215 R CA -0.899 55.163 56.100 -0.064 0.000 0.894 215 R CB 2.375 32.481 30.300 -0.324 0.000 1.238 215 R HN 0.769 nan 8.270 nan 0.000 0.459 216 Q N 1.112 120.832 119.800 -0.132 0.000 2.756 216 Q HA 0.382 4.722 4.340 -0.000 0.000 0.295 216 Q C -1.347 174.413 176.000 -0.400 0.000 0.903 216 Q CA -0.957 54.713 55.803 -0.221 0.000 0.768 216 Q CB 1.083 29.692 28.738 -0.215 0.000 1.472 216 Q HN 0.499 nan 8.270 nan 0.000 0.416 217 I N 2.054 122.453 120.570 -0.285 0.000 2.396 217 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 217 I C -0.701 175.246 176.117 -0.284 0.000 1.056 217 I CA -0.233 60.943 61.300 -0.207 0.000 1.365 217 I CB 0.176 38.130 38.000 -0.075 0.000 1.407 217 I HN 0.501 nan 8.210 nan 0.000 0.509 218 H N 6.815 125.890 119.070 0.008 0.000 2.673 218 H HA 0.516 5.072 4.556 -0.000 0.000 0.293 218 H C -0.765 174.554 175.328 -0.014 0.000 1.065 218 H CA -0.460 55.586 56.048 -0.003 0.000 1.236 218 H CB 0.730 30.471 29.762 -0.036 0.000 1.389 218 H HN 0.402 nan 8.280 nan 0.000 0.481 219 L N 3.891 125.180 121.223 0.109 0.000 2.329 219 L HA 0.437 4.777 4.340 -0.000 0.000 0.279 219 L C -0.472 176.418 176.870 0.033 0.000 1.014 219 L CA -0.942 53.936 54.840 0.063 0.000 0.814 219 L CB 1.702 43.808 42.059 0.078 0.000 1.257 219 L HN 0.514 nan 8.230 nan 0.000 0.424 220 I N 3.014 123.537 120.570 -0.079 0.000 2.354 220 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 220 I C 0.800 176.942 176.117 0.041 0.000 1.007 220 I CA -0.099 61.080 61.300 -0.202 0.000 1.167 220 I CB 1.484 39.106 38.000 -0.629 0.000 1.320 220 I HN 0.712 nan 8.210 nan 0.000 0.458 221 R N 3.001 123.602 120.500 0.169 0.000 2.156 221 R HA 0.127 4.467 4.340 -0.000 0.000 0.207 221 R C 0.313 176.852 176.300 0.397 0.000 1.040 221 R CA 0.435 56.698 56.100 0.272 0.000 1.013 221 R CB 0.378 30.774 30.300 0.160 0.000 0.931 221 R HN 0.781 nan 8.270 nan 0.000 0.465 222 S N -1.811 114.153 115.700 0.439 0.000 2.611 222 S HA 0.496 4.966 4.470 -0.000 0.000 0.268 222 S C -2.176 172.831 174.600 0.678 0.000 1.156 222 S CA -1.017 57.450 58.200 0.444 0.000 0.817 222 S CB 1.918 65.271 63.200 0.255 0.000 1.122 222 S HN 0.250 nan 8.310 nan 0.000 0.466 223 W N 1.902 123.481 121.300 0.464 0.000 4.000 223 W HA 0.590 5.250 4.660 -0.000 0.000 0.302 223 W C -1.419 175.386 176.519 0.475 0.000 1.206 223 W CA -0.205 57.491 57.345 0.585 0.000 1.286 223 W CB 1.111 31.080 29.460 0.847 0.000 1.234 223 W HN 1.245 nan 8.180 nan 0.000 0.477 224 S N 4.397 120.309 115.700 0.355 0.000 2.568 224 S HA 0.919 5.389 4.470 -0.000 0.000 0.302 224 S C -1.405 173.041 174.600 -0.257 0.000 1.082 224 S CA -0.586 57.576 58.200 -0.063 0.000 1.009 224 S CB 2.805 65.999 63.200 -0.009 0.000 1.069 224 S HN 0.799 nan 8.310 nan 0.000 0.500 225 F N 0.274 119.689 119.950 -0.893 0.000 2.654 225 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 225 F C -1.591 173.742 175.800 -0.779 0.000 1.116 225 F CA -0.076 57.363 58.000 -0.934 0.000 1.017 225 F CB 1.708 39.739 39.000 -1.614 0.000 1.285 225 F HN 0.742 nan 8.300 nan 0.000 0.448 226 T N 3.740 117.785 114.554 -0.847 0.000 2.991 226 T HA 0.604 4.954 4.350 -0.000 0.000 0.303 226 T C -1.355 172.966 174.700 -0.631 0.000 1.015 226 T CA -0.738 61.047 62.100 -0.526 0.000 1.007 226 T CB 1.443 70.141 68.868 -0.284 0.000 1.034 226 T HN 0.731 nan 8.240 nan 0.000 0.446 227 S N 1.835 117.331 115.700 -0.340 0.000 2.538 227 S HA 0.840 5.310 4.470 -0.000 0.000 0.288 227 S C -0.813 173.805 174.600 0.029 0.000 1.108 227 S CA -0.746 57.384 58.200 -0.117 0.000 0.971 227 S CB 1.968 65.189 63.200 0.036 0.000 1.041 227 S HN 0.487 nan 8.310 nan 0.000 0.483 228 T N 3.242 117.834 114.554 0.065 0.000 2.879 228 T HA 0.545 4.894 4.350 -0.000 0.000 0.290 228 T C -1.309 173.453 174.700 0.104 0.000 0.993 228 T CA -0.465 61.676 62.100 0.068 0.000 0.975 228 T CB 1.168 70.054 68.868 0.030 0.000 0.981 228 T HN 0.717 nan 8.240 nan 0.000 0.439 229 L N 4.874 126.162 121.223 0.108 0.000 2.305 229 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 229 L C -0.734 176.190 176.870 0.090 0.000 1.013 229 L CA -0.603 54.310 54.840 0.122 0.000 0.819 229 L CB 0.586 42.730 42.059 0.141 0.000 1.227 229 L HN 0.646 nan 8.230 nan 0.000 0.417 230 I N 4.200 124.820 120.570 0.083 0.000 2.556 230 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 230 I C 0.322 176.480 176.117 0.068 0.000 1.114 230 I CA 0.126 61.464 61.300 0.063 0.000 1.418 230 I CB 1.011 39.043 38.000 0.054 0.000 1.394 230 I HN 0.755 nan 8.210 nan 0.000 0.552 231 T N 1.299 115.885 114.554 0.055 0.000 3.378 231 T HA 0.490 4.840 4.350 -0.000 0.000 0.359 231 T C -0.215 174.511 174.700 0.043 0.000 1.815 231 T CA -0.625 61.506 62.100 0.053 0.000 1.509 231 T CB 0.481 69.377 68.868 0.047 0.000 1.049 231 T HN 0.777 nan 8.240 nan 0.000 0.705 232 T N 0.000 114.580 114.554 0.044 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658