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 1s8f_1_B DATA FIRST_RESID 3999 DATA SEQUENCE GAMAGKSSLF KVILLGDGGV GKSSLMNRYV TNKFDXXLFH TIGVEFLNKD DATA SEQUENCE LEVDGHFVTM QIWDTAGQER FRSLRTPFYR GSDCCLLTFS VDDSQSFQNL DATA SEQUENCE SNWKKEFIYY ADVKEPESFP FVILGNKIDI SERQVSTEEA QAWCRDNGDY DATA SEQUENCE PYFETSAKDA TNVAAAFEEA VRRVL 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 3999 G HA2 0.000 nan 3.960 nan 0.000 0.244 3999 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 3999 G C 0.000 174.966 174.900 0.110 0.000 0.946 3999 G CA 0.000 45.134 45.100 0.057 0.000 0.502 4000 A N 0.148 123.038 122.820 0.117 0.000 2.488 4000 A HA 0.591 4.920 4.320 0.016 0.000 0.249 4000 A C 0.354 178.021 177.584 0.138 0.000 1.083 4000 A CA 0.360 52.524 52.037 0.212 0.000 0.768 4000 A CB -0.447 18.629 19.000 0.126 0.000 1.017 4000 A HN 0.587 nan 8.150 nan 0.000 0.496 4001 M N 3.177 122.844 119.600 0.110 0.000 2.066 4001 M HA 0.463 4.953 4.480 0.016 0.000 0.340 4001 M C 0.315 176.524 176.300 -0.152 0.000 1.053 4001 M CA -0.210 55.059 55.300 -0.052 0.000 0.983 4001 M CB 1.369 33.914 32.600 -0.092 0.000 1.520 4001 M HN 0.715 nan 8.290 nan 0.000 0.428 4002 A N 2.555 125.317 122.820 -0.097 0.000 2.511 4002 A HA 0.514 4.844 4.320 0.016 0.000 0.242 4002 A C 1.331 178.833 177.584 -0.136 0.000 1.069 4002 A CA 0.807 52.764 52.037 -0.133 0.000 0.763 4002 A CB -0.409 18.542 19.000 -0.081 0.000 1.001 4002 A HN 1.289 nan 8.150 nan 0.000 0.498 4003 G N 1.159 109.853 108.800 -0.177 0.000 2.217 4003 G HA2 -0.243 3.727 3.960 0.016 0.000 0.246 4003 G HA3 -0.243 3.727 3.960 0.016 0.000 0.246 4003 G C 0.454 175.379 174.900 0.042 0.000 0.990 4003 G CA 0.602 45.717 45.100 0.025 0.000 0.627 4003 G HN 1.003 nan 8.290 nan 0.000 0.522 4004 K N 1.121 121.402 120.400 -0.198 0.000 2.237 4004 K HA 0.567 4.897 4.320 0.016 0.000 0.270 4004 K C -0.342 176.178 176.600 -0.132 0.000 1.015 4004 K CA 0.036 56.158 56.287 -0.275 0.000 0.949 4004 K CB 0.462 32.603 32.500 -0.597 0.000 0.976 4004 K HN 0.106 nan 8.250 nan 0.000 0.472 4005 S N 1.412 117.129 115.700 0.029 0.000 2.454 4005 S HA 0.395 4.874 4.470 0.016 0.000 0.306 4005 S C -1.305 173.361 174.600 0.109 0.000 1.100 4005 S CA -0.722 57.579 58.200 0.168 0.000 1.087 4005 S CB 1.722 64.997 63.200 0.124 0.000 1.019 4005 S HN 0.586 nan 8.310 nan 0.000 0.480 4006 S N 1.901 117.659 115.700 0.096 0.000 2.599 4006 S HA 0.655 5.135 4.470 0.016 0.000 0.287 4006 S C -1.473 172.946 174.600 -0.302 0.000 1.105 4006 S CA -0.671 57.449 58.200 -0.134 0.000 0.899 4006 S CB 1.577 64.567 63.200 -0.350 0.000 1.100 4006 S HN 0.563 nan 8.310 nan 0.000 0.482 4007 L N 2.400 123.487 121.223 -0.227 0.000 2.319 4007 L HA 0.648 4.998 4.340 0.016 0.000 0.281 4007 L C -1.825 175.049 176.870 0.007 0.000 1.005 4007 L CA -0.186 54.581 54.840 -0.122 0.000 0.828 4007 L CB -0.012 42.049 42.059 0.003 0.000 1.227 4007 L HN 0.642 nan 8.230 nan 0.000 0.415 4008 F N 3.874 123.867 119.950 0.073 0.000 2.458 4008 F HA 0.449 4.985 4.527 0.015 0.000 0.336 4008 F C 0.246 176.116 175.800 0.117 0.000 1.114 4008 F CA -1.072 56.970 58.000 0.069 0.000 0.987 4008 F CB 1.805 40.828 39.000 0.039 0.000 1.130 4008 F HN 0.391 nan 8.300 nan 0.000 0.458 4009 K N 3.655 124.247 120.400 0.321 0.000 2.264 4009 K HA 0.506 4.836 4.320 0.016 0.000 0.277 4009 K C -1.472 175.270 176.600 0.236 0.000 1.067 4009 K CA -0.340 56.117 56.287 0.284 0.000 0.900 4009 K CB 0.955 33.530 32.500 0.125 0.000 1.124 4009 K HN 0.475 nan 8.250 nan 0.000 0.469 4010 V N 7.127 127.229 119.914 0.313 0.000 2.417 4010 V HA 0.400 4.529 4.120 0.016 0.000 0.291 4010 V C -0.009 176.256 176.094 0.285 0.000 1.024 4010 V CA -0.854 61.589 62.300 0.239 0.000 0.861 4010 V CB 0.986 32.962 31.823 0.255 0.000 0.985 4010 V HN 0.758 nan 8.190 nan 0.000 0.436 4011 I N 3.897 124.559 120.570 0.152 0.000 2.603 4011 I HA 0.715 4.894 4.170 0.016 0.000 0.300 4011 I C -0.916 175.270 176.117 0.114 0.000 1.017 4011 I CA -0.795 60.597 61.300 0.153 0.000 1.098 4011 I CB 1.956 39.917 38.000 -0.065 0.000 1.279 4011 I HN 0.393 nan 8.210 nan 0.000 0.437 4012 L N 5.676 127.007 121.223 0.180 0.000 2.317 4012 L HA 0.630 4.980 4.340 0.016 0.000 0.281 4012 L C -0.733 176.177 176.870 0.067 0.000 1.024 4012 L CA -0.750 54.137 54.840 0.079 0.000 0.810 4012 L CB 1.586 43.691 42.059 0.078 0.000 1.240 4012 L HN 0.607 nan 8.230 nan 0.000 0.427 4013 L N 1.853 123.035 121.223 -0.069 0.000 2.362 4013 L HA 0.951 5.301 4.340 0.016 0.000 0.271 4013 L C 0.073 176.568 176.870 -0.625 0.000 1.002 4013 L CA -0.367 54.294 54.840 -0.297 0.000 0.818 4013 L CB 2.203 44.196 42.059 -0.111 0.000 1.298 4013 L HN 0.895 nan 8.230 nan 0.000 0.420 4014 G N 1.252 109.279 108.800 -1.287 0.000 2.328 4014 G HA2 0.138 4.107 3.960 0.016 0.000 0.299 4014 G HA3 0.138 4.107 3.960 0.016 0.000 0.299 4014 G C -1.970 172.640 174.900 -0.482 0.000 1.435 4014 G CA -0.913 43.593 45.100 -0.990 0.000 0.865 4014 G HN 0.408 nan 8.290 nan 0.000 0.601 4015 D N -0.148 120.378 120.400 0.210 0.000 2.378 4015 D HA 0.441 5.090 4.640 0.016 0.000 0.238 4015 D C 1.325 177.733 176.300 0.180 0.000 1.180 4015 D CA 1.142 55.377 54.000 0.391 0.000 0.895 4015 D CB 0.578 41.608 40.800 0.383 0.000 1.192 4015 D HN 0.734 nan 8.370 nan 0.000 0.438 4016 G N -0.719 108.197 108.800 0.192 0.000 2.353 4016 G HA2 0.358 4.327 3.960 0.016 0.000 0.239 4016 G HA3 0.358 4.327 3.960 0.016 0.000 0.239 4016 G C 1.116 176.085 174.900 0.115 0.000 1.295 4016 G CA 0.059 45.237 45.100 0.129 0.000 0.884 4016 G HN 0.770 nan 8.290 nan 0.000 0.537 4017 G N 0.120 108.977 108.800 0.095 0.000 2.225 4017 G HA2 -0.258 3.711 3.960 0.016 0.000 0.254 4017 G HA3 -0.258 3.711 3.960 0.016 0.000 0.254 4017 G C 1.373 176.328 174.900 0.091 0.000 0.988 4017 G CA 0.877 46.033 45.100 0.093 0.000 0.625 4017 G HN 1.970 nan 8.290 nan 0.000 0.527 4018 V N -1.519 118.449 119.914 0.090 0.000 3.078 4018 V HA 0.450 4.580 4.120 0.016 0.000 0.265 4018 V C 1.962 178.093 176.094 0.060 0.000 1.122 4018 V CA 1.740 64.088 62.300 0.080 0.000 1.141 4018 V CB -0.571 31.304 31.823 0.088 0.000 0.735 4018 V HN 2.340 nan 8.190 nan 0.000 0.498 4019 G N -0.081 108.762 108.800 0.072 0.000 2.141 4019 G HA2 -0.203 3.767 3.960 0.016 0.000 0.164 4019 G HA3 -0.203 3.767 3.960 0.016 0.000 0.164 4019 G C 0.508 175.460 174.900 0.088 0.000 1.009 4019 G CA 0.274 45.429 45.100 0.091 0.000 0.677 4019 G HN 0.481 nan 8.290 nan 0.000 0.508 4020 K N 0.530 120.970 120.400 0.066 0.000 2.002 4020 K HA -0.028 4.302 4.320 0.016 0.000 0.209 4020 K C 2.673 179.330 176.600 0.096 0.000 1.048 4020 K CA 1.787 58.118 56.287 0.072 0.000 0.930 4020 K CB -0.234 32.290 32.500 0.041 0.000 0.714 4020 K HN 0.324 nan 8.250 nan 0.000 0.438 4021 S N 0.864 116.608 115.700 0.073 0.000 2.368 4021 S HA -0.125 4.354 4.470 0.016 0.000 0.225 4021 S C 2.118 176.754 174.600 0.060 0.000 1.030 4021 S CA 1.441 59.675 58.200 0.057 0.000 0.999 4021 S CB -0.249 62.967 63.200 0.027 0.000 0.844 4021 S HN 0.200 nan 8.310 nan 0.000 0.459 4022 S N 1.937 117.683 115.700 0.076 0.000 2.374 4022 S HA -0.051 4.428 4.470 0.016 0.000 0.227 4022 S C 1.820 176.520 174.600 0.166 0.000 1.037 4022 S CA 1.093 59.361 58.200 0.114 0.000 1.024 4022 S CB -0.505 62.832 63.200 0.228 0.000 0.861 4022 S HN 0.338 nan 8.310 nan 0.000 0.456 4023 L N 0.584 121.910 121.223 0.171 0.000 2.056 4023 L HA -0.112 4.238 4.340 0.016 0.000 0.207 4023 L C 2.533 179.540 176.870 0.228 0.000 1.078 4023 L CA 1.195 56.162 54.840 0.212 0.000 0.749 4023 L CB -0.453 41.730 42.059 0.207 0.000 0.901 4023 L HN 0.338 nan 8.230 nan 0.000 0.433 4024 M N -0.782 118.930 119.600 0.186 0.000 2.086 4024 M HA -0.231 4.259 4.480 0.016 0.000 0.261 4024 M C 2.063 178.373 176.300 0.017 0.000 1.067 4024 M CA 1.714 57.077 55.300 0.104 0.000 1.116 4024 M CB -0.554 32.101 32.600 0.093 0.000 1.348 4024 M HN 0.211 nan 8.290 nan 0.000 0.407 4025 N N 0.411 119.124 118.700 0.022 0.000 2.120 4025 N HA -0.167 4.582 4.740 0.016 0.000 0.188 4025 N C 1.630 177.140 175.510 0.000 0.000 1.024 4025 N CA 1.418 54.455 53.050 -0.020 0.000 0.852 4025 N CB -0.104 38.363 38.487 -0.033 0.000 1.003 4025 N HN 0.146 nan 8.380 nan 0.000 0.424 4026 R N -0.689 119.856 120.500 0.075 0.000 2.070 4026 R HA -0.149 4.201 4.340 0.016 0.000 0.233 4026 R C 2.142 178.478 176.300 0.060 0.000 1.137 4026 R CA 1.461 57.622 56.100 0.102 0.000 0.945 4026 R CB -1.133 29.270 30.300 0.172 0.000 0.845 4026 R HN 0.347 nan 8.270 nan 0.000 0.430 4027 Y N 0.022 120.257 120.300 -0.110 0.000 2.145 4027 Y HA -0.137 4.422 4.550 0.015 0.000 0.286 4027 Y C 1.895 177.653 175.900 -0.237 0.000 1.145 4027 Y CA 1.789 59.743 58.100 -0.243 0.000 1.148 4027 Y CB -0.348 37.706 38.460 -0.677 0.000 0.981 4027 Y HN -0.045 nan 8.280 nan 0.000 0.507 4028 V N -0.574 119.123 119.914 -0.362 0.000 2.488 4028 V HA -0.158 3.971 4.120 0.016 0.000 0.246 4028 V C 2.086 178.012 176.094 -0.279 0.000 1.046 4028 V CA 2.214 64.263 62.300 -0.418 0.000 1.053 4028 V CB -0.817 30.844 31.823 -0.269 0.000 0.679 4028 V HN 0.638 nan 8.190 nan 0.000 0.458 4029 T N -4.151 110.297 114.554 -0.177 0.000 3.044 4029 T HA 0.134 4.494 4.350 0.016 0.000 0.260 4029 T C 0.603 175.250 174.700 -0.088 0.000 1.019 4029 T CA 0.009 62.034 62.100 -0.125 0.000 0.921 4029 T CB -0.260 68.550 68.868 -0.096 0.000 1.053 4029 T HN 0.448 nan 8.240 nan 0.000 0.533 4030 N N 1.215 119.865 118.700 -0.083 0.000 2.738 4030 N HA -0.141 4.608 4.740 0.016 0.000 0.249 4030 N C -0.159 175.351 175.510 0.001 0.000 1.047 4030 N CA 1.433 54.459 53.050 -0.038 0.000 0.707 4030 N CB -1.715 36.740 38.487 -0.054 0.000 0.937 4030 N HN 1.014 nan 8.380 nan 0.000 0.545 4031 K N -0.231 120.185 120.400 0.026 0.000 2.575 4031 K HA 0.692 5.022 4.320 0.016 0.000 0.279 4031 K C -1.712 174.965 176.600 0.129 0.000 0.969 4031 K CA -0.657 55.666 56.287 0.061 0.000 0.868 4031 K CB 1.430 33.941 32.500 0.018 0.000 1.457 4031 K HN 0.120 nan 8.250 nan 0.000 0.426 4032 F N 2.583 122.529 119.950 -0.007 0.000 2.427 4032 F HA 0.504 5.041 4.527 0.017 0.000 0.348 4032 F C -0.351 175.446 175.800 -0.005 0.000 1.125 4032 F CA -0.953 57.046 58.000 -0.001 0.000 0.989 4032 F CB 1.366 40.368 39.000 0.004 0.000 1.165 4032 F HN 0.685 nan 8.300 nan 0.000 0.442 4037 F N 1.325 121.133 119.950 -0.236 0.000 2.459 4037 F HA 0.187 4.724 4.527 0.017 0.000 0.346 4037 F C 1.103 176.731 175.800 -0.286 0.000 1.128 4037 F CA -0.080 57.777 58.000 -0.240 0.000 1.268 4037 F CB 0.206 39.131 39.000 -0.125 0.000 1.161 4037 F HN 0.231 nan 8.300 nan 0.000 0.583 4038 H N 1.301 120.449 119.070 0.130 0.000 3.067 4038 H HA 0.160 4.725 4.556 0.015 0.000 0.265 4038 H C 0.266 175.663 175.328 0.115 0.000 1.234 4038 H CA -0.239 55.863 56.048 0.090 0.000 1.452 4038 H CB -0.520 29.271 29.762 0.048 0.000 1.527 4038 H HN 0.484 nan 8.280 nan 0.000 0.486 4039 T N 1.096 115.752 114.554 0.171 0.000 2.909 4039 T HA 0.621 4.981 4.350 0.016 0.000 0.286 4039 T C 0.524 175.282 174.700 0.098 0.000 1.002 4039 T CA -0.792 61.372 62.100 0.106 0.000 1.074 4039 T CB 1.315 70.203 68.868 0.033 0.000 0.984 4039 T HN 0.344 nan 8.240 nan 0.000 0.495 4040 I N 2.037 122.651 120.570 0.073 0.000 2.478 4040 I HA 0.606 4.785 4.170 0.016 0.000 0.287 4040 I C 0.860 176.996 176.117 0.032 0.000 1.042 4040 I CA -0.330 61.019 61.300 0.081 0.000 1.067 4040 I CB 1.441 39.506 38.000 0.109 0.000 1.233 4040 I HN 1.119 nan 8.210 nan 0.000 0.431 4041 G N 4.631 113.461 108.800 0.051 0.000 2.713 4041 G HA2 -0.079 3.891 3.960 0.016 0.000 0.215 4041 G HA3 -0.079 3.891 3.960 0.016 0.000 0.215 4041 G C -1.080 173.825 174.900 0.010 0.000 1.265 4041 G CA -0.429 44.676 45.100 0.009 0.000 1.204 4041 G HN 0.481 nan 8.290 nan 0.000 0.545 4042 V N 2.264 122.208 119.914 0.050 0.000 2.876 4042 V HA 0.725 4.854 4.120 0.016 0.000 0.312 4042 V C -0.309 175.904 176.094 0.199 0.000 1.085 4042 V CA 0.119 62.494 62.300 0.124 0.000 0.945 4042 V CB 1.719 33.682 31.823 0.234 0.000 1.017 4042 V HN 1.157 nan 8.190 nan 0.000 0.428 4043 E N 3.396 123.740 120.200 0.240 0.000 2.393 4043 E HA 0.808 5.167 4.350 0.016 0.000 0.273 4043 E C -1.663 175.045 176.600 0.179 0.000 0.918 4043 E CA -0.706 55.769 56.400 0.124 0.000 0.773 4043 E CB 2.988 32.687 29.700 -0.002 0.000 1.275 4043 E HN 0.565 nan 8.360 nan 0.000 0.451 4044 F N -0.439 119.364 119.950 -0.246 0.000 2.693 4044 F HA 0.699 5.232 4.527 0.010 0.000 0.309 4044 F C -2.177 173.395 175.800 -0.379 0.000 1.129 4044 F CA -1.151 56.562 58.000 -0.479 0.000 0.948 4044 F CB 1.282 39.499 39.000 -1.305 0.000 1.315 4044 F HN 0.413 nan 8.300 nan 0.000 0.447 4045 L N 1.577 122.681 121.223 -0.198 0.000 2.350 4045 L HA 0.537 4.886 4.340 0.016 0.000 0.260 4045 L C -1.117 175.714 176.870 -0.066 0.000 1.015 4045 L CA -0.874 53.849 54.840 -0.195 0.000 0.821 4045 L CB 2.661 44.623 42.059 -0.161 0.000 1.370 4045 L HN 0.764 nan 8.230 nan 0.000 0.416 4046 N N 1.009 119.662 118.700 -0.078 0.000 2.361 4046 N HA 0.542 5.292 4.740 0.016 0.000 0.302 4046 N C -1.330 174.134 175.510 -0.078 0.000 1.074 4046 N CA -0.839 52.191 53.050 -0.034 0.000 0.850 4046 N CB 2.148 40.629 38.487 -0.011 0.000 1.228 4046 N HN 0.364 nan 8.380 nan 0.000 0.491 4047 K N 1.452 121.820 120.400 -0.053 0.000 2.535 4047 K HA 0.263 4.593 4.320 0.016 0.000 0.250 4047 K C -1.925 174.652 176.600 -0.039 0.000 0.948 4047 K CA -0.686 55.545 56.287 -0.094 0.000 0.796 4047 K CB 1.248 33.637 32.500 -0.185 0.000 1.216 4047 K HN 0.427 nan 8.250 nan 0.000 0.432 4048 D N 3.845 124.216 120.400 -0.049 0.000 2.177 4048 D HA 0.439 5.089 4.640 0.016 0.000 0.247 4048 D C -0.521 175.779 176.300 0.000 0.000 1.063 4048 D CA -0.127 53.865 54.000 -0.013 0.000 0.867 4048 D CB 1.372 42.164 40.800 -0.014 0.000 1.168 4048 D HN 0.349 nan 8.370 nan 0.000 0.445 4049 L N 0.868 122.112 121.223 0.036 0.000 2.371 4049 L HA 0.446 4.796 4.340 0.016 0.000 0.262 4049 L C -0.068 176.853 176.870 0.084 0.000 1.006 4049 L CA -0.826 54.044 54.840 0.049 0.000 0.818 4049 L CB 2.541 44.633 42.059 0.055 0.000 1.354 4049 L HN 0.184 nan 8.230 nan 0.000 0.415 4050 E N 0.871 121.112 120.200 0.069 0.000 2.176 4050 E HA 0.594 4.953 4.350 0.016 0.000 0.267 4050 E C -1.766 174.825 176.600 -0.016 0.000 0.893 4050 E CA -0.549 55.871 56.400 0.032 0.000 0.761 4050 E CB 2.231 31.975 29.700 0.073 0.000 1.133 4050 E HN 0.305 nan 8.360 nan 0.000 0.409 4051 V N 5.236 125.113 119.914 -0.062 0.000 2.357 4051 V HA 0.133 4.262 4.120 0.016 0.000 0.281 4051 V C -0.840 175.231 176.094 -0.038 0.000 1.015 4051 V CA -0.638 61.641 62.300 -0.036 0.000 0.827 4051 V CB 1.396 33.198 31.823 -0.034 0.000 1.018 4051 V HN 0.887 nan 8.190 nan 0.000 0.432 4052 D N 4.604 124.985 120.400 -0.031 0.000 2.689 4052 D HA -0.199 4.451 4.640 0.016 0.000 0.237 4052 D C 1.361 177.613 176.300 -0.079 0.000 1.148 4052 D CA 1.699 55.680 54.000 -0.032 0.000 0.656 4052 D CB -1.010 39.787 40.800 -0.004 0.000 1.050 4052 D HN 1.323 nan 8.370 nan 0.000 0.426 4053 G N -0.336 108.370 108.800 -0.158 0.000 2.212 4053 G HA2 -0.371 3.598 3.960 0.016 0.000 0.266 4053 G HA3 -0.371 3.598 3.960 0.016 0.000 0.266 4053 G C 0.148 174.695 174.900 -0.589 0.000 0.978 4053 G CA 0.588 45.501 45.100 -0.311 0.000 0.632 4053 G HN 0.767 nan 8.290 nan 0.000 0.537 4054 H N 0.266 119.039 119.070 -0.496 0.000 2.562 4054 H HA 0.590 5.155 4.556 0.016 0.000 0.314 4054 H C -0.505 174.514 175.328 -0.516 0.000 1.079 4054 H CA -1.671 54.094 56.048 -0.472 0.000 1.349 4054 H CB -0.033 29.618 29.762 -0.185 0.000 1.432 4054 H HN 0.037 nan 8.280 nan 0.000 0.479 4055 F N 5.061 125.203 119.950 0.319 0.000 2.404 4055 F HA 0.220 4.756 4.527 0.016 0.000 0.359 4055 F C 0.114 175.944 175.800 0.051 0.000 1.134 4055 F CA -0.587 57.485 58.000 0.120 0.000 1.160 4055 F CB 0.553 39.582 39.000 0.048 0.000 1.186 4055 F HN 0.147 nan 8.300 nan 0.000 0.526 4056 V N 3.038 122.970 119.914 0.031 0.000 2.347 4056 V HA 0.352 4.482 4.120 0.016 0.000 0.280 4056 V C 0.040 176.086 176.094 -0.080 0.000 1.021 4056 V CA -0.662 61.525 62.300 -0.189 0.000 0.847 4056 V CB 1.488 33.168 31.823 -0.239 0.000 0.990 4056 V HN 0.709 nan 8.190 nan 0.000 0.444 4057 T N 6.706 121.192 114.554 -0.113 0.000 2.749 4057 T HA 0.454 4.813 4.350 0.016 0.000 0.287 4057 T C -0.196 174.499 174.700 -0.007 0.000 0.970 4057 T CA -0.157 61.921 62.100 -0.036 0.000 0.980 4057 T CB 0.867 69.724 68.868 -0.018 0.000 0.924 4057 T HN 0.629 nan 8.240 nan 0.000 0.456 4058 M N 3.746 123.381 119.600 0.058 0.000 2.113 4058 M HA 0.346 4.836 4.480 0.016 0.000 0.352 4058 M C -0.400 175.970 176.300 0.117 0.000 1.170 4058 M CA -0.622 54.764 55.300 0.143 0.000 1.053 4058 M CB 0.946 33.666 32.600 0.202 0.000 1.601 4058 M HN 0.527 nan 8.290 nan 0.000 0.459 4059 Q N 4.966 124.862 119.800 0.160 0.000 2.340 4059 Q HA 0.541 4.891 4.340 0.016 0.000 0.259 4059 Q C -1.558 174.521 176.000 0.132 0.000 0.964 4059 Q CA -0.284 55.568 55.803 0.082 0.000 0.900 4059 Q CB 1.054 29.853 28.738 0.102 0.000 1.228 4059 Q HN 0.738 nan 8.270 nan 0.000 0.449 4060 I N 3.850 124.425 120.570 0.009 0.000 2.377 4060 I HA 0.468 4.648 4.170 0.016 0.000 0.293 4060 I C -1.026 175.122 176.117 0.050 0.000 0.987 4060 I CA -0.650 60.747 61.300 0.161 0.000 1.185 4060 I CB 0.913 39.029 38.000 0.194 0.000 1.341 4060 I HN 0.542 nan 8.210 nan 0.000 0.455 4061 W N 4.746 126.176 121.300 0.217 0.000 2.844 4061 W HA 0.586 5.251 4.660 0.009 0.000 0.340 4061 W C -0.681 176.051 176.519 0.355 0.000 1.093 4061 W CA -0.437 57.083 57.345 0.290 0.000 1.212 4061 W CB 1.289 30.891 29.460 0.238 0.000 1.422 4061 W HN 0.468 nan 8.180 nan 0.000 0.515 4062 D N -1.021 119.741 120.400 0.603 0.000 2.643 4062 D HA 0.331 4.980 4.640 0.016 0.000 0.283 4062 D C -1.056 175.282 176.300 0.063 0.000 1.242 4062 D CA -0.723 53.527 54.000 0.416 0.000 0.863 4062 D CB 1.063 41.995 40.800 0.220 0.000 1.382 4062 D HN 0.092 nan 8.370 nan 0.000 0.444 4063 T N 0.257 114.649 114.554 -0.270 0.000 2.794 4063 T HA 0.609 4.969 4.350 0.016 0.000 0.296 4063 T C 0.051 174.692 174.700 -0.099 0.000 0.949 4063 T CA -0.207 61.681 62.100 -0.353 0.000 1.101 4063 T CB 0.751 69.362 68.868 -0.428 0.000 0.905 4063 T HN 0.584 nan 8.240 nan 0.000 0.516 4064 A N 3.208 126.003 122.820 -0.042 0.000 2.260 4064 A HA 0.788 5.117 4.320 0.016 0.000 0.308 4064 A C 0.927 178.541 177.584 0.051 0.000 1.254 4064 A CA 0.101 52.150 52.037 0.021 0.000 0.874 4064 A CB -0.273 18.746 19.000 0.032 0.000 1.153 4064 A HN 1.445 nan 8.150 nan 0.000 0.527 4065 G N 1.669 110.512 108.800 0.070 0.000 2.796 4065 G HA2 -0.140 3.829 3.960 0.016 0.000 0.226 4065 G HA3 -0.140 3.829 3.960 0.016 0.000 0.226 4065 G C -0.056 174.893 174.900 0.082 0.000 1.381 4065 G CA 0.015 45.169 45.100 0.089 0.000 0.867 4065 G HN 1.076 nan 8.290 nan 0.000 0.552 4066 Q N 0.466 120.316 119.800 0.085 0.000 2.624 4066 Q HA 0.294 4.644 4.340 0.016 0.000 0.256 4066 Q C 0.968 177.019 176.000 0.085 0.000 1.119 4066 Q CA 1.170 57.023 55.803 0.084 0.000 0.995 4066 Q CB 0.211 28.988 28.738 0.065 0.000 1.318 4066 Q HN 0.689 nan 8.270 nan 0.000 0.534 4067 E N 1.685 121.937 120.200 0.087 0.000 2.055 4067 E HA 0.179 4.538 4.350 0.016 0.000 0.274 4067 E C -0.318 176.307 176.600 0.041 0.000 0.949 4067 E CA -0.415 56.032 56.400 0.079 0.000 0.775 4067 E CB 1.001 30.757 29.700 0.093 0.000 1.097 4067 E HN 0.486 nan 8.360 nan 0.000 0.404 4068 R N 2.229 122.741 120.500 0.019 0.000 2.225 4068 R HA 0.155 4.505 4.340 0.016 0.000 0.194 4068 R C 0.052 176.202 176.300 -0.251 0.000 0.949 4068 R CA 0.123 56.122 56.100 -0.169 0.000 1.088 4068 R CB 0.157 30.256 30.300 -0.335 0.000 1.106 4068 R HN 0.368 nan 8.270 nan 0.000 0.566 4069 F N 2.721 122.678 119.950 0.011 0.000 2.423 4069 F HA 0.336 4.876 4.527 0.021 0.000 0.356 4069 F C 1.849 177.652 175.800 0.005 0.000 1.170 4069 F CA -0.433 57.573 58.000 0.011 0.000 1.163 4069 F CB 0.571 39.579 39.000 0.013 0.000 1.318 4069 F HN -0.162 nan 8.300 nan 0.000 0.569 4070 R N 1.027 121.591 120.500 0.108 0.000 2.241 4070 R HA -0.152 4.197 4.340 0.016 0.000 0.224 4070 R C 1.880 178.226 176.300 0.077 0.000 1.101 4070 R CA 1.535 57.676 56.100 0.069 0.000 0.995 4070 R CB -0.029 30.296 30.300 0.042 0.000 0.870 4070 R HN 0.664 nan 8.270 nan 0.000 0.463 4071 S N -0.113 115.656 115.700 0.116 0.000 2.474 4071 S HA -0.066 4.414 4.470 0.016 0.000 0.235 4071 S C 1.834 176.478 174.600 0.074 0.000 0.997 4071 S CA 0.582 58.836 58.200 0.089 0.000 0.949 4071 S CB -0.131 63.129 63.200 0.099 0.000 0.766 4071 S HN 0.340 nan 8.310 nan 0.000 0.517 4072 L N 0.407 121.684 121.223 0.090 0.000 2.446 4072 L HA 0.246 4.596 4.340 0.016 0.000 0.219 4072 L C 2.823 179.734 176.870 0.068 0.000 1.116 4072 L CA 0.353 55.234 54.840 0.069 0.000 0.844 4072 L CB -0.313 41.783 42.059 0.063 0.000 0.970 4072 L HN 0.261 nan 8.230 nan 0.000 0.457 4073 R N 0.021 120.549 120.500 0.047 0.000 2.080 4073 R HA -0.174 4.176 4.340 0.016 0.000 0.236 4073 R C 2.208 178.575 176.300 0.112 0.000 1.137 4073 R CA 2.225 58.359 56.100 0.057 0.000 0.943 4073 R CB -0.307 29.944 30.300 -0.082 0.000 0.846 4073 R HN 0.138 nan 8.270 nan 0.000 0.431 4074 T N 1.265 115.840 114.554 0.035 0.000 2.777 4074 T HA -0.032 4.328 4.350 0.016 0.000 0.266 4074 T C -1.322 173.395 174.700 0.029 0.000 1.040 4074 T CA 1.371 63.504 62.100 0.055 0.000 1.141 4074 T CB -0.617 68.273 68.868 0.036 0.000 0.868 4074 T HN 0.377 nan 8.240 nan 0.000 0.444 4075 P HA -0.019 nan 4.420 nan 0.000 0.221 4075 P C 1.378 178.576 177.300 -0.169 0.000 1.150 4075 P CA 0.694 63.745 63.100 -0.081 0.000 0.800 4075 P CB -0.188 31.478 31.700 -0.057 0.000 0.787 4076 F N 0.646 120.453 119.950 -0.239 0.000 2.069 4076 F HA -0.215 4.318 4.527 0.011 0.000 0.298 4076 F C 2.161 177.718 175.800 -0.406 0.000 1.113 4076 F CA 1.634 59.413 58.000 -0.369 0.000 1.214 4076 F CB -1.218 37.577 39.000 -0.342 0.000 0.978 4076 F HN -0.212 nan 8.300 nan 0.000 0.474 4077 Y N -0.018 120.086 120.300 -0.327 0.000 2.457 4077 Y HA 0.019 4.578 4.550 0.015 0.000 0.292 4077 Y C 1.343 177.020 175.900 -0.371 0.000 1.125 4077 Y CA 0.545 58.408 58.100 -0.395 0.000 1.254 4077 Y CB -0.381 37.968 38.460 -0.185 0.000 1.012 4077 Y HN -0.143 nan 8.280 nan 0.000 0.555 4078 R N 0.858 121.259 120.500 -0.164 0.000 2.538 4078 R HA 0.046 4.396 4.340 0.016 0.000 0.282 4078 R C 1.075 177.256 176.300 -0.198 0.000 1.009 4078 R CA 0.961 56.963 56.100 -0.164 0.000 1.063 4078 R CB -0.121 30.095 30.300 -0.140 0.000 0.945 4078 R HN 0.539 nan 8.270 nan 0.000 0.414 4079 G N 3.078 111.798 108.800 -0.133 0.000 2.258 4079 G HA2 -0.301 3.669 3.960 0.016 0.000 0.274 4079 G HA3 -0.301 3.669 3.960 0.016 0.000 0.274 4079 G C -0.149 174.727 174.900 -0.040 0.000 1.021 4079 G CA 0.619 45.673 45.100 -0.076 0.000 0.798 4079 G HN 0.628 nan 8.290 nan 0.000 0.507 4080 S N 0.101 115.777 115.700 -0.041 0.000 2.549 4080 S HA 0.304 4.783 4.470 0.016 0.000 0.283 4080 S C 0.919 175.681 174.600 0.269 0.000 1.320 4080 S CA -0.003 58.257 58.200 0.101 0.000 1.058 4080 S CB 1.126 64.467 63.200 0.235 0.000 0.882 4080 S HN 0.329 nan 8.310 nan 0.000 0.498 4081 D N 0.218 120.729 120.400 0.184 0.000 2.392 4081 D HA 0.153 4.803 4.640 0.016 0.000 0.206 4081 D C 0.210 176.399 176.300 -0.184 0.000 1.046 4081 D CA 0.387 54.401 54.000 0.023 0.000 0.865 4081 D CB 0.517 41.250 40.800 -0.113 0.000 0.969 4081 D HN 0.414 nan 8.370 nan 0.000 0.509 4082 C N 0.250 119.548 119.300 -0.003 0.000 3.082 4082 C HA 0.572 5.042 4.460 0.016 0.000 0.324 4082 C C -1.407 173.540 174.990 -0.072 0.000 1.210 4082 C CA -0.832 58.096 59.018 -0.149 0.000 1.366 4082 C CB 1.079 28.696 27.740 -0.205 0.000 1.756 4082 C HN 0.333 nan 8.230 nan 0.000 0.485 4083 C N 7.073 126.208 119.300 -0.274 0.000 2.381 4083 C HA 0.562 5.031 4.460 0.016 0.000 0.328 4083 C C -0.735 174.126 174.990 -0.215 0.000 1.190 4083 C CA -0.608 58.148 59.018 -0.437 0.000 1.369 4083 C CB -0.111 26.922 27.740 -1.179 0.000 2.029 4083 C HN 0.844 nan 8.230 nan 0.000 0.448 4084 L N 7.371 128.503 121.223 -0.151 0.000 2.328 4084 L HA 0.329 4.679 4.340 0.016 0.000 0.280 4084 L C -0.141 176.707 176.870 -0.037 0.000 1.111 4084 L CA 0.033 54.801 54.840 -0.120 0.000 0.909 4084 L CB 0.387 42.308 42.059 -0.231 0.000 1.277 4084 L HN 0.641 nan 8.230 nan 0.000 0.433 4085 L N 3.604 124.861 121.223 0.056 0.000 2.369 4085 L HA 0.231 4.580 4.340 0.016 0.000 0.279 4085 L C 0.362 177.315 176.870 0.139 0.000 1.108 4085 L CA 0.184 55.085 54.840 0.102 0.000 0.852 4085 L CB 0.753 42.928 42.059 0.193 0.000 1.169 4085 L HN 0.502 nan 8.230 nan 0.000 0.452 4086 T N 4.055 118.654 114.554 0.074 0.000 2.829 4086 T HA 0.657 5.017 4.350 0.016 0.000 0.280 4086 T C -0.483 174.350 174.700 0.223 0.000 0.999 4086 T CA -0.382 61.781 62.100 0.105 0.000 0.983 4086 T CB 1.231 70.099 68.868 0.001 0.000 0.968 4086 T HN 0.383 nan 8.240 nan 0.000 0.446 4087 F N -0.535 119.469 119.950 0.090 0.000 2.706 4087 F HA 0.871 5.407 4.527 0.015 0.000 0.328 4087 F C -0.335 175.534 175.800 0.114 0.000 1.123 4087 F CA -1.275 56.793 58.000 0.114 0.000 0.978 4087 F CB 1.423 40.523 39.000 0.166 0.000 1.404 4087 F HN 0.418 nan 8.300 nan 0.000 0.497 4088 S N 0.898 116.681 115.700 0.138 0.000 2.456 4088 S HA 0.381 4.860 4.470 0.016 0.000 0.316 4088 S C 0.830 175.467 174.600 0.062 0.000 1.089 4088 S CA -0.332 57.856 58.200 -0.019 0.000 1.101 4088 S CB 1.211 64.454 63.200 0.072 0.000 0.995 4088 S HN 1.171 nan 8.310 nan 0.000 0.468 4089 V N 2.198 122.038 119.914 -0.122 0.000 2.546 4089 V HA -0.105 4.024 4.120 0.016 0.000 0.254 4089 V C 1.638 177.782 176.094 0.082 0.000 1.076 4089 V CA 2.229 64.553 62.300 0.039 0.000 1.087 4089 V CB -0.700 31.107 31.823 -0.026 0.000 0.674 4089 V HN 0.924 nan 8.190 nan 0.000 0.470 4090 D N -0.492 119.943 120.400 0.058 0.000 2.319 4090 D HA 0.029 4.679 4.640 0.016 0.000 0.230 4090 D C 0.096 176.449 176.300 0.088 0.000 1.094 4090 D CA 0.240 54.275 54.000 0.059 0.000 0.856 4090 D CB -0.086 40.737 40.800 0.038 0.000 0.915 4090 D HN 0.617 nan 8.370 nan 0.000 0.517 4091 D N 0.224 120.707 120.400 0.138 0.000 2.479 4091 D HA 0.045 4.695 4.640 0.016 0.000 0.246 4091 D C 0.830 177.251 176.300 0.201 0.000 1.336 4091 D CA -0.344 53.749 54.000 0.154 0.000 0.967 4091 D CB 1.739 42.636 40.800 0.161 0.000 1.275 4091 D HN -0.065 nan 8.370 nan 0.000 0.577 4092 S N 2.963 118.752 115.700 0.148 0.000 2.470 4092 S HA -0.167 4.313 4.470 0.016 0.000 0.225 4092 S C 1.641 176.332 174.600 0.152 0.000 1.006 4092 S CA 0.699 58.995 58.200 0.160 0.000 0.934 4092 S CB 0.202 63.464 63.200 0.104 0.000 0.778 4092 S HN 0.361 nan 8.310 nan 0.000 0.517 4093 Q N 2.921 122.791 119.800 0.117 0.000 2.084 4093 Q HA -0.101 4.249 4.340 0.016 0.000 0.202 4093 Q C 2.193 178.255 176.000 0.104 0.000 0.978 4093 Q CA 2.342 58.196 55.803 0.085 0.000 0.844 4093 Q CB -1.004 27.780 28.738 0.076 0.000 0.898 4093 Q HN 0.699 nan 8.270 nan 0.000 0.426 4094 S N -0.708 115.099 115.700 0.179 0.000 2.374 4094 S HA -0.219 4.261 4.470 0.016 0.000 0.227 4094 S C 1.863 176.579 174.600 0.193 0.000 1.037 4094 S CA 1.373 59.724 58.200 0.252 0.000 1.024 4094 S CB -0.873 62.519 63.200 0.319 0.000 0.861 4094 S HN 0.535 nan 8.310 nan 0.000 0.456 4095 F N 2.267 122.169 119.950 -0.079 0.000 2.163 4095 F HA 0.085 4.621 4.527 0.016 0.000 0.297 4095 F C 2.573 178.084 175.800 -0.482 0.000 1.094 4095 F CA 1.747 59.414 58.000 -0.555 0.000 1.290 4095 F CB -0.727 37.873 39.000 -0.665 0.000 1.017 4095 F HN 0.269 nan 8.300 nan 0.000 0.483 4096 Q N -0.087 119.497 119.800 -0.360 0.000 2.170 4096 Q HA -0.192 4.158 4.340 0.016 0.000 0.203 4096 Q C 1.580 177.384 176.000 -0.326 0.000 0.976 4096 Q CA 1.330 56.904 55.803 -0.382 0.000 0.858 4096 Q CB -0.375 28.282 28.738 -0.135 0.000 0.907 4096 Q HN 0.374 nan 8.270 nan 0.000 0.433 4097 N N 0.465 119.045 118.700 -0.199 0.000 2.512 4097 N HA -0.024 4.725 4.740 0.016 0.000 0.183 4097 N C 1.531 176.988 175.510 -0.088 0.000 1.073 4097 N CA 0.457 53.428 53.050 -0.131 0.000 0.911 4097 N CB 0.026 38.511 38.487 -0.005 0.000 0.964 4097 N HN 0.265 nan 8.380 nan 0.000 0.447 4098 L N 0.623 121.695 121.223 -0.251 0.000 2.013 4098 L HA -0.265 4.085 4.340 0.016 0.000 0.212 4098 L C 2.481 179.328 176.870 -0.038 0.000 1.073 4098 L CA 1.660 56.337 54.840 -0.271 0.000 0.753 4098 L CB -0.784 40.592 42.059 -1.139 0.000 0.890 4098 L HN 0.261 nan 8.230 nan 0.000 0.432 4099 S N -0.241 115.439 115.700 -0.033 0.000 2.383 4099 S HA -0.206 4.274 4.470 0.016 0.000 0.229 4099 S C 1.773 176.429 174.600 0.093 0.000 1.030 4099 S CA 1.574 59.889 58.200 0.193 0.000 1.002 4099 S CB -0.475 62.813 63.200 0.148 0.000 0.829 4099 S HN 0.423 nan 8.310 nan 0.000 0.467 4100 N N 1.034 119.720 118.700 -0.022 0.000 2.080 4100 N HA -0.003 4.747 4.740 0.016 0.000 0.189 4100 N C 1.356 176.858 175.510 -0.013 0.000 1.036 4100 N CA 1.549 54.536 53.050 -0.105 0.000 0.846 4100 N CB -0.795 37.520 38.487 -0.287 0.000 1.015 4100 N HN 0.659 nan 8.380 nan 0.000 0.423 4101 W N 2.082 123.447 121.300 0.109 0.000 2.338 4101 W HA -0.093 4.575 4.660 0.014 0.000 0.304 4101 W C 2.484 179.150 176.519 0.245 0.000 1.212 4101 W CA 0.712 58.172 57.345 0.192 0.000 1.264 4101 W CB -0.108 29.456 29.460 0.173 0.000 1.142 4101 W HN 0.109 nan 8.180 nan 0.000 0.512 4102 K N 1.087 121.735 120.400 0.413 0.000 2.057 4102 K HA -0.207 4.123 4.320 0.016 0.000 0.207 4102 K C 1.920 178.700 176.600 0.300 0.000 1.049 4102 K CA 1.418 57.899 56.287 0.322 0.000 0.931 4102 K CB -0.247 32.356 32.500 0.171 0.000 0.714 4102 K HN 0.046 nan 8.250 nan 0.000 0.440 4103 K N 0.592 121.113 120.400 0.201 0.000 2.057 4103 K HA -0.189 4.141 4.320 0.016 0.000 0.207 4103 K C 2.148 178.831 176.600 0.137 0.000 1.049 4103 K CA 1.616 57.978 56.287 0.126 0.000 0.931 4103 K CB -0.058 32.472 32.500 0.050 0.000 0.714 4103 K HN 0.318 nan 8.250 nan 0.000 0.440 4104 E N 0.161 120.477 120.200 0.194 0.000 2.077 4104 E HA -0.201 4.159 4.350 0.016 0.000 0.193 4104 E C 1.856 178.514 176.600 0.096 0.000 0.989 4104 E CA 0.894 57.419 56.400 0.209 0.000 0.800 4104 E CB -0.111 29.797 29.700 0.347 0.000 0.746 4104 E HN 0.213 nan 8.360 nan 0.000 0.452 4105 F N 1.030 121.031 119.950 0.086 0.000 2.102 4105 F HA -0.167 4.369 4.527 0.016 0.000 0.298 4105 F C 1.916 177.649 175.800 -0.112 0.000 1.105 4105 F CA 1.491 59.464 58.000 -0.044 0.000 1.239 4105 F CB -0.119 39.049 39.000 0.280 0.000 0.991 4105 F HN 0.010 nan 8.300 nan 0.000 0.474 4106 I N -1.019 119.628 120.570 0.128 0.000 2.286 4106 I HA -0.327 3.852 4.170 0.016 0.000 0.248 4106 I C 2.230 178.251 176.117 -0.161 0.000 1.115 4106 I CA 1.637 62.925 61.300 -0.020 0.000 1.392 4106 I CB -0.636 37.447 38.000 0.138 0.000 1.065 4106 I HN 0.264 nan 8.210 nan 0.000 0.418 4107 Y N 0.474 120.602 120.300 -0.288 0.000 2.070 4107 Y HA -0.343 4.217 4.550 0.017 0.000 0.279 4107 Y C 2.393 178.003 175.900 -0.483 0.000 1.134 4107 Y CA 1.776 59.627 58.100 -0.415 0.000 1.113 4107 Y CB -0.363 37.752 38.460 -0.576 0.000 0.981 4107 Y HN 0.011 nan 8.280 nan 0.000 0.487 4108 Y N -0.735 119.216 120.300 -0.580 0.000 2.439 4108 Y HA -0.029 4.533 4.550 0.019 0.000 0.292 4108 Y C 2.241 177.783 175.900 -0.598 0.000 1.130 4108 Y CA 0.301 57.992 58.100 -0.682 0.000 1.254 4108 Y CB -0.040 37.999 38.460 -0.701 0.000 1.000 4108 Y HN 0.247 nan 8.280 nan 0.000 0.554 4109 A N -0.863 121.580 122.820 -0.627 0.000 2.275 4109 A HA 0.031 4.360 4.320 0.016 0.000 0.212 4109 A C 0.291 177.589 177.584 -0.477 0.000 1.201 4109 A CA 0.422 52.086 52.037 -0.621 0.000 0.843 4109 A CB -0.073 18.185 19.000 -1.237 0.000 0.873 4109 A HN 0.347 nan 8.150 nan 0.000 0.492 4110 D N -0.262 119.866 120.400 -0.453 0.000 2.812 4110 D HA -0.126 4.524 4.640 0.016 0.000 0.237 4110 D C -0.670 175.473 176.300 -0.261 0.000 1.162 4110 D CA 0.626 54.431 54.000 -0.324 0.000 0.740 4110 D CB -1.384 39.267 40.800 -0.247 0.000 1.000 4110 D HN 0.146 nan 8.370 nan 0.000 0.416 4111 V N 1.665 121.409 119.914 -0.283 0.000 2.372 4111 V HA 0.407 4.537 4.120 0.016 0.000 0.261 4111 V C 1.755 177.810 176.094 -0.065 0.000 1.055 4111 V CA 0.662 62.833 62.300 -0.216 0.000 0.930 4111 V CB 0.874 32.511 31.823 -0.310 0.000 1.031 4111 V HN 0.454 nan 8.190 nan 0.000 0.479 4112 K N 3.125 123.513 120.400 -0.020 0.000 2.366 4112 K HA 0.260 4.590 4.320 0.016 0.000 0.198 4112 K C 0.972 177.605 176.600 0.055 0.000 1.044 4112 K CA 1.317 57.612 56.287 0.013 0.000 0.973 4112 K CB -0.215 32.293 32.500 0.013 0.000 0.767 4112 K HN 0.961 nan 8.250 nan 0.000 0.475 4113 E N 1.103 121.364 120.200 0.102 0.000 3.386 4113 E HA 0.353 4.713 4.350 0.016 0.000 0.236 4113 E C -2.144 174.600 176.600 0.239 0.000 1.227 4113 E CA -0.814 55.672 56.400 0.143 0.000 0.970 4113 E CB 0.798 30.575 29.700 0.129 0.000 1.343 4113 E HN 0.226 nan 8.360 nan 0.000 0.397 4114 P HA -0.257 nan 4.420 nan 0.000 0.216 4114 P C 1.662 179.263 177.300 0.502 0.000 1.150 4114 P CA 2.205 65.576 63.100 0.452 0.000 0.843 4114 P CB 0.086 31.987 31.700 0.335 0.000 0.787 4115 E N 0.924 121.302 120.200 0.298 0.000 2.086 4115 E HA -0.255 4.104 4.350 0.016 0.000 0.200 4115 E C 1.951 178.720 176.600 0.282 0.000 1.012 4115 E CA 2.348 58.889 56.400 0.235 0.000 0.812 4115 E CB -1.590 28.186 29.700 0.127 0.000 0.743 4115 E HN 0.523 nan 8.360 nan 0.000 0.453 4116 S N -1.596 114.257 115.700 0.255 0.000 2.557 4116 S HA 0.345 4.824 4.470 0.016 0.000 0.223 4116 S C 0.301 175.019 174.600 0.197 0.000 0.969 4116 S CA -0.511 57.806 58.200 0.196 0.000 0.927 4116 S CB -0.460 62.809 63.200 0.116 0.000 0.806 4116 S HN 0.369 nan 8.310 nan 0.000 0.489 4117 F N 3.769 123.826 119.950 0.177 0.000 2.484 4117 F HA 0.407 4.944 4.527 0.016 0.000 0.360 4117 F C -2.547 173.199 175.800 -0.090 0.000 1.101 4117 F CA -2.166 55.844 58.000 0.017 0.000 1.251 4117 F CB 0.568 39.541 39.000 -0.045 0.000 1.132 4117 F HN 0.022 nan 8.300 nan 0.000 0.570 4118 P HA 0.030 nan 4.420 nan 0.000 0.266 4118 P C -1.247 175.769 177.300 -0.474 0.000 1.419 4118 P CA 0.593 63.351 63.100 -0.570 0.000 1.112 4118 P CB -0.466 30.824 31.700 -0.682 0.000 1.438 4119 F N 2.114 121.931 119.950 -0.223 0.000 2.436 4119 F HA 0.422 4.959 4.527 0.016 0.000 0.340 4119 F C 0.507 176.157 175.800 -0.251 0.000 1.113 4119 F CA -0.751 57.018 58.000 -0.386 0.000 1.022 4119 F CB 1.393 39.773 39.000 -1.034 0.000 1.128 4119 F HN -0.051 nan 8.300 nan 0.000 0.466 4120 V N 4.802 124.745 119.914 0.047 0.000 2.735 4120 V HA 0.478 4.607 4.120 0.016 0.000 0.310 4120 V C -0.373 175.855 176.094 0.224 0.000 1.061 4120 V CA -0.838 61.555 62.300 0.155 0.000 0.913 4120 V CB 2.222 34.072 31.823 0.045 0.000 1.005 4120 V HN 0.409 nan 8.190 nan 0.000 0.428 4121 I N 5.119 125.930 120.570 0.402 0.000 2.378 4121 I HA 0.489 4.668 4.170 0.016 0.000 0.291 4121 I C -0.483 175.930 176.117 0.493 0.000 0.992 4121 I CA -0.402 61.183 61.300 0.475 0.000 1.154 4121 I CB 1.533 39.914 38.000 0.636 0.000 1.315 4121 I HN 0.383 nan 8.210 nan 0.000 0.448 4122 L N 5.147 126.567 121.223 0.328 0.000 2.325 4122 L HA 0.597 4.946 4.340 0.016 0.000 0.281 4122 L C 0.554 177.427 176.870 0.006 0.000 1.004 4122 L CA -0.662 54.276 54.840 0.163 0.000 0.823 4122 L CB 1.808 43.863 42.059 -0.005 0.000 1.236 4122 L HN 0.695 nan 8.230 nan 0.000 0.415 4123 G N 1.695 110.416 108.800 -0.132 0.000 2.475 4123 G HA2 0.239 4.208 3.960 0.016 0.000 0.322 4123 G HA3 0.239 4.208 3.960 0.016 0.000 0.322 4123 G C -0.354 174.276 174.900 -0.449 0.000 1.044 4123 G CA -0.259 44.324 45.100 -0.862 0.000 1.047 4123 G HN 0.595 nan 8.290 nan 0.000 0.436 4124 N N 1.235 119.705 118.700 -0.383 0.000 2.434 4124 N HA 0.284 5.034 4.740 0.016 0.000 0.266 4124 N C 0.689 176.112 175.510 -0.145 0.000 1.223 4124 N CA -0.370 52.570 53.050 -0.182 0.000 0.972 4124 N CB 0.432 38.860 38.487 -0.097 0.000 1.207 4124 N HN 0.483 nan 8.380 nan 0.000 0.525 4125 K N -0.021 120.324 120.400 -0.092 0.000 3.218 4125 K HA -0.180 4.150 4.320 0.016 0.000 0.276 4125 K C 0.612 177.170 176.600 -0.070 0.000 1.173 4125 K CA 0.258 56.504 56.287 -0.069 0.000 0.812 4125 K CB -1.934 30.544 32.500 -0.037 0.000 1.275 4125 K HN 0.598 nan 8.250 nan 0.000 0.504 4126 I N 1.864 122.386 120.570 -0.080 0.000 2.394 4126 I HA -0.195 3.985 4.170 0.016 0.000 0.251 4126 I C 1.869 177.954 176.117 -0.053 0.000 1.136 4126 I CA 2.082 63.343 61.300 -0.065 0.000 1.425 4126 I CB -0.064 37.895 38.000 -0.070 0.000 1.079 4126 I HN 0.338 nan 8.210 nan 0.000 0.425 4127 D N 0.834 121.194 120.400 -0.066 0.000 2.379 4127 D HA -0.115 4.535 4.640 0.016 0.000 0.243 4127 D C 0.633 176.901 176.300 -0.054 0.000 1.088 4127 D CA 0.291 54.251 54.000 -0.067 0.000 0.925 4127 D CB -0.142 40.598 40.800 -0.100 0.000 0.888 4127 D HN 0.332 nan 8.370 nan 0.000 0.529 4128 I N 0.514 121.060 120.570 -0.041 0.000 2.404 4128 I HA 0.036 4.216 4.170 0.016 0.000 0.293 4128 I C -0.129 175.980 176.117 -0.014 0.000 0.992 4128 I CA -0.567 60.718 61.300 -0.025 0.000 1.149 4128 I CB 1.998 39.987 38.000 -0.017 0.000 1.315 4128 I HN -0.228 nan 8.210 nan 0.000 0.446 4129 S N 5.716 121.411 115.700 -0.009 0.000 3.729 4129 S HA 0.476 4.956 4.470 0.016 0.000 0.235 4129 S C 0.050 174.652 174.600 0.003 0.000 1.367 4129 S CA 0.242 58.440 58.200 -0.003 0.000 0.907 4129 S CB -0.307 62.891 63.200 -0.003 0.000 1.471 4129 S HN 0.729 nan 8.310 nan 0.000 0.476 4130 E N 2.137 122.340 120.200 0.005 0.000 2.353 4130 E HA 0.094 4.454 4.350 0.016 0.000 0.252 4130 E C -0.354 176.255 176.600 0.015 0.000 1.080 4130 E CA -0.628 55.778 56.400 0.011 0.000 0.716 4130 E CB -0.638 29.071 29.700 0.014 0.000 1.051 4130 E HN 0.588 nan 8.360 nan 0.000 0.428 4131 R N -0.117 120.391 120.500 0.013 0.000 2.641 4131 R HA 0.465 4.815 4.340 0.016 0.000 0.269 4131 R C 0.947 177.259 176.300 0.019 0.000 1.074 4131 R CA 0.119 56.229 56.100 0.016 0.000 1.133 4131 R CB 0.862 31.168 30.300 0.010 0.000 1.029 4131 R HN 0.491 nan 8.270 nan 0.000 0.488 4132 Q N 0.403 120.219 119.800 0.026 0.000 2.214 4132 Q HA 0.188 4.538 4.340 0.016 0.000 0.229 4132 Q C -0.831 175.163 176.000 -0.011 0.000 0.835 4132 Q CA 0.075 55.892 55.803 0.023 0.000 0.953 4132 Q CB 1.444 30.212 28.738 0.050 0.000 1.131 4132 Q HN 0.283 nan 8.270 nan 0.000 0.501 4133 V N 1.221 121.116 119.914 -0.032 0.000 2.638 4133 V HA 0.327 4.456 4.120 0.016 0.000 0.306 4133 V C -0.356 175.674 176.094 -0.106 0.000 1.052 4133 V CA -0.951 61.256 62.300 -0.156 0.000 0.885 4133 V CB 1.816 33.479 31.823 -0.267 0.000 0.999 4133 V HN 0.198 nan 8.190 nan 0.000 0.424 4134 S N 2.416 118.031 115.700 -0.142 0.000 2.584 4134 S HA 0.184 4.664 4.470 0.016 0.000 0.273 4134 S C 1.172 175.740 174.600 -0.054 0.000 1.311 4134 S CA 0.239 58.400 58.200 -0.065 0.000 1.034 4134 S CB 1.402 64.575 63.200 -0.045 0.000 0.939 4134 S HN 0.751 nan 8.310 nan 0.000 0.513 4135 T N 2.403 116.981 114.554 0.039 0.000 2.737 4135 T HA -0.111 4.249 4.350 0.016 0.000 0.269 4135 T C 1.525 176.266 174.700 0.069 0.000 1.040 4135 T CA 1.729 63.904 62.100 0.125 0.000 1.142 4135 T CB -0.357 68.591 68.868 0.134 0.000 0.861 4135 T HN 0.670 nan 8.240 nan 0.000 0.456 4136 E N 0.863 121.079 120.200 0.028 0.000 2.072 4136 E HA -0.051 4.309 4.350 0.016 0.000 0.190 4136 E C 2.192 178.799 176.600 0.012 0.000 0.982 4136 E CA 0.742 57.157 56.400 0.024 0.000 0.803 4136 E CB -0.320 29.391 29.700 0.019 0.000 0.755 4136 E HN 0.618 nan 8.360 nan 0.000 0.453 4137 E N 0.487 120.672 120.200 -0.024 0.000 2.038 4137 E HA -0.189 4.171 4.350 0.016 0.000 0.195 4137 E C 1.937 178.555 176.600 0.029 0.000 1.000 4137 E CA 1.238 57.627 56.400 -0.018 0.000 0.803 4137 E CB -0.007 29.602 29.700 -0.151 0.000 0.750 4137 E HN 0.188 nan 8.360 nan 0.000 0.448 4138 A N 0.579 123.296 122.820 -0.171 0.000 1.898 4138 A HA -0.218 4.111 4.320 0.016 0.000 0.216 4138 A C 2.042 179.514 177.584 -0.188 0.000 1.181 4138 A CA 1.474 53.392 52.037 -0.198 0.000 0.620 4138 A CB -0.481 18.288 19.000 -0.384 0.000 0.819 4138 A HN 0.290 nan 8.150 nan 0.000 0.442 4139 Q N -0.634 119.084 119.800 -0.137 0.000 2.124 4139 Q HA -0.097 4.252 4.340 0.016 0.000 0.202 4139 Q C 2.408 178.423 176.000 0.024 0.000 0.977 4139 Q CA 1.259 57.044 55.803 -0.030 0.000 0.850 4139 Q CB -0.367 28.418 28.738 0.077 0.000 0.901 4139 Q HN 0.691 nan 8.270 nan 0.000 0.429 4140 A N 0.316 123.167 122.820 0.052 0.000 1.877 4140 A HA -0.204 4.125 4.320 0.016 0.000 0.216 4140 A C 1.710 179.327 177.584 0.056 0.000 1.186 4140 A CA 1.171 53.237 52.037 0.048 0.000 0.620 4140 A CB -1.087 17.950 19.000 0.063 0.000 0.822 4140 A HN 0.622 nan 8.150 nan 0.000 0.443 4141 W N 0.405 121.695 121.300 -0.017 0.000 2.318 4141 W HA -0.297 4.372 4.660 0.015 0.000 0.313 4141 W C 2.400 178.862 176.519 -0.096 0.000 1.221 4141 W CA 2.220 59.530 57.345 -0.059 0.000 1.266 4141 W CB -0.713 28.705 29.460 -0.070 0.000 1.150 4141 W HN 0.390 nan 8.180 nan 0.000 0.496 4142 C N 0.966 120.353 119.300 0.145 0.000 2.413 4142 C HA -0.232 4.238 4.460 0.016 0.000 0.276 4142 C C 2.751 177.596 174.990 -0.242 0.000 1.236 4142 C CA 1.658 60.673 59.018 -0.005 0.000 1.735 4142 C CB -1.617 26.219 27.740 0.161 0.000 2.031 4142 C HN 0.439 nan 8.230 nan 0.000 0.474 4143 R N 1.049 121.457 120.500 -0.153 0.000 2.096 4143 R HA -0.111 4.239 4.340 0.016 0.000 0.235 4143 R C 1.342 177.476 176.300 -0.277 0.000 1.127 4143 R CA 1.739 57.733 56.100 -0.178 0.000 0.968 4143 R CB -0.676 29.564 30.300 -0.099 0.000 0.861 4143 R HN 0.461 nan 8.270 nan 0.000 0.440 4144 D N 0.533 120.741 120.400 -0.321 0.000 2.277 4144 D HA -0.024 4.626 4.640 0.016 0.000 0.208 4144 D C 0.632 176.619 176.300 -0.523 0.000 0.962 4144 D CA 0.798 54.584 54.000 -0.357 0.000 0.865 4144 D CB -0.049 40.569 40.800 -0.303 0.000 0.939 4144 D HN 0.262 nan 8.370 nan 0.000 0.510 4145 N N -0.541 117.678 118.700 -0.801 0.000 2.401 4145 N HA 0.232 4.982 4.740 0.016 0.000 0.264 4145 N C 0.652 175.586 175.510 -0.959 0.000 1.238 4145 N CA 0.132 52.612 53.050 -0.951 0.000 0.889 4145 N CB 1.881 39.323 38.487 -1.742 0.000 1.196 4145 N HN 0.131 nan 8.380 nan 0.000 0.511 4146 G N 1.200 109.490 108.800 -0.849 0.000 2.198 4146 G HA2 -0.199 3.771 3.960 0.016 0.000 0.156 4146 G HA3 -0.199 3.771 3.960 0.016 0.000 0.156 4146 G C -0.037 174.366 174.900 -0.828 0.000 1.012 4146 G CA -0.216 44.330 45.100 -0.924 0.000 0.692 4146 G HN 0.266 nan 8.290 nan 0.000 0.492 4147 D N -0.870 119.164 120.400 -0.610 0.000 2.697 4147 D HA -0.180 4.469 4.640 0.016 0.000 0.238 4147 D C 0.124 176.353 176.300 -0.119 0.000 1.152 4147 D CA 0.858 54.692 54.000 -0.277 0.000 0.666 4147 D CB -1.391 39.316 40.800 -0.155 0.000 1.037 4147 D HN 0.561 nan 8.370 nan 0.000 0.423 4148 Y N -0.232 120.094 120.300 0.044 0.000 2.304 4148 Y HA 0.401 4.962 4.550 0.017 0.000 0.327 4148 Y C -1.276 174.718 175.900 0.157 0.000 1.209 4148 Y CA -2.490 55.689 58.100 0.132 0.000 1.299 4148 Y CB -0.147 38.433 38.460 0.199 0.000 1.249 4148 Y HN 0.032 nan 8.280 nan 0.000 0.519 4149 P HA -0.028 nan 4.420 nan 0.000 0.267 4149 P C -1.196 176.295 177.300 0.318 0.000 1.205 4149 P CA 0.193 63.427 63.100 0.225 0.000 0.765 4149 P CB 0.472 32.336 31.700 0.273 0.000 0.828 4150 Y N 4.009 124.289 120.300 -0.033 0.000 2.341 4150 Y HA 0.550 5.109 4.550 0.016 0.000 0.337 4150 Y C -1.385 174.346 175.900 -0.282 0.000 1.014 4150 Y CA -1.500 56.620 58.100 0.033 0.000 1.111 4150 Y CB 0.877 39.399 38.460 0.103 0.000 1.194 4150 Y HN 0.173 nan 8.280 nan 0.000 0.462 4151 F N 3.825 123.581 119.950 -0.323 0.000 2.518 4151 F HA 0.362 4.899 4.527 0.017 0.000 0.323 4151 F C -0.169 175.249 175.800 -0.637 0.000 1.129 4151 F CA -0.940 56.803 58.000 -0.429 0.000 0.920 4151 F CB 1.792 40.675 39.000 -0.196 0.000 1.160 4151 F HN 0.426 nan 8.300 nan 0.000 0.440 4152 E N 2.166 122.076 120.200 -0.484 0.000 2.130 4152 E HA 0.381 4.740 4.350 0.016 0.000 0.284 4152 E C -0.445 176.074 176.600 -0.135 0.000 1.018 4152 E CA -0.331 55.872 56.400 -0.329 0.000 0.817 4152 E CB 0.974 30.515 29.700 -0.265 0.000 1.078 4152 E HN 0.672 nan 8.360 nan 0.000 0.396 4153 T N -0.064 114.422 114.554 -0.112 0.000 2.930 4153 T HA 0.574 4.933 4.350 0.016 0.000 0.290 4153 T C -0.305 174.353 174.700 -0.070 0.000 1.052 4153 T CA -0.964 61.098 62.100 -0.062 0.000 1.017 4153 T CB 1.807 70.649 68.868 -0.043 0.000 1.137 4153 T HN 0.188 nan 8.240 nan 0.000 0.511 4154 S N -0.292 115.376 115.700 -0.054 0.000 2.789 4154 S HA 0.580 5.059 4.470 0.016 0.000 0.286 4154 S C 1.048 175.608 174.600 -0.066 0.000 1.153 4154 S CA -0.215 57.937 58.200 -0.080 0.000 1.084 4154 S CB 0.601 63.737 63.200 -0.106 0.000 1.036 4154 S HN 1.116 nan 8.310 nan 0.000 0.484 4155 A N 4.961 127.755 122.820 -0.043 0.000 1.969 4155 A HA 0.001 4.331 4.320 0.016 0.000 0.218 4155 A C 1.991 179.485 177.584 -0.151 0.000 1.169 4155 A CA 1.488 53.546 52.037 0.036 0.000 0.635 4155 A CB -0.448 18.667 19.000 0.193 0.000 0.810 4155 A HN 0.806 nan 8.150 nan 0.000 0.445 4156 K N -0.786 119.264 120.400 -0.583 0.000 2.097 4156 K HA -0.147 4.182 4.320 0.016 0.000 0.205 4156 K C 0.355 176.664 176.600 -0.486 0.000 1.050 4156 K CA 1.618 57.180 56.287 -1.208 0.000 0.938 4156 K CB 0.013 31.846 32.500 -1.111 0.000 0.718 4156 K HN 0.373 nan 8.250 nan 0.000 0.442 4157 D N -1.591 118.655 120.400 -0.256 0.000 2.433 4157 D HA 0.185 4.835 4.640 0.016 0.000 0.211 4157 D C 0.453 176.718 176.300 -0.058 0.000 1.114 4157 D CA 0.740 54.663 54.000 -0.129 0.000 0.837 4157 D CB 1.224 41.962 40.800 -0.104 0.000 0.984 4157 D HN 0.227 nan 8.370 nan 0.000 0.505 4158 A N -0.031 122.765 122.820 -0.040 0.000 3.553 4158 A HA -0.200 4.130 4.320 0.016 0.000 0.261 4158 A C 0.973 178.567 177.584 0.017 0.000 1.096 4158 A CA 1.026 53.072 52.037 0.015 0.000 1.308 4158 A CB -2.504 16.514 19.000 0.029 0.000 1.084 4158 A HN 0.196 nan 8.150 nan 0.000 0.914 4159 T N 1.600 116.149 114.554 -0.009 0.000 2.704 4159 T HA 0.285 4.645 4.350 0.016 0.000 0.271 4159 T C 1.090 175.798 174.700 0.014 0.000 1.000 4159 T CA 0.957 63.056 62.100 -0.002 0.000 1.216 4159 T CB -0.094 68.760 68.868 -0.023 0.000 0.961 4159 T HN 0.802 nan 8.240 nan 0.000 0.515 4160 N N 1.053 119.775 118.700 0.037 0.000 2.936 4160 N HA -0.190 4.559 4.740 0.016 0.000 0.236 4160 N C 1.151 176.666 175.510 0.007 0.000 0.930 4160 N CA 0.913 53.999 53.050 0.061 0.000 0.966 4160 N CB -1.332 37.212 38.487 0.093 0.000 1.090 4160 N HN 0.465 nan 8.380 nan 0.000 0.592 4161 V N 0.528 120.461 119.914 0.032 0.000 2.270 4161 V HA -0.174 3.956 4.120 0.016 0.000 0.245 4161 V C 2.562 178.704 176.094 0.080 0.000 1.043 4161 V CA 2.471 64.812 62.300 0.068 0.000 1.014 4161 V CB -0.723 31.191 31.823 0.152 0.000 0.645 4161 V HN 0.501 nan 8.190 nan 0.000 0.447 4162 A N 0.072 122.968 122.820 0.127 0.000 1.933 4162 A HA -0.108 4.222 4.320 0.016 0.000 0.218 4162 A C 2.431 180.007 177.584 -0.013 0.000 1.175 4162 A CA 2.091 54.221 52.037 0.156 0.000 0.628 4162 A CB -0.824 18.307 19.000 0.219 0.000 0.814 4162 A HN 0.579 nan 8.150 nan 0.000 0.444 4163 A N -0.021 122.765 122.820 -0.058 0.000 1.908 4163 A HA 0.096 4.425 4.320 0.016 0.000 0.218 4163 A C 2.521 179.777 177.584 -0.547 0.000 1.181 4163 A CA 2.294 54.260 52.037 -0.118 0.000 0.627 4163 A CB -1.075 17.972 19.000 0.079 0.000 0.818 4163 A HN 1.080 nan 8.150 nan 0.000 0.445 4164 A N -1.179 121.103 122.820 -0.898 0.000 1.858 4164 A HA -0.035 4.294 4.320 0.016 0.000 0.216 4164 A C 1.996 179.062 177.584 -0.864 0.000 1.190 4164 A CA 1.639 52.795 52.037 -1.468 0.000 0.617 4164 A CB -0.793 17.597 19.000 -1.016 0.000 0.827 4164 A HN 0.467 nan 8.150 nan 0.000 0.443 4165 F N 0.186 119.752 119.950 -0.639 0.000 2.146 4165 F HA -0.103 4.433 4.527 0.015 0.000 0.298 4165 F C 2.495 178.075 175.800 -0.367 0.000 1.096 4165 F CA 1.824 59.458 58.000 -0.612 0.000 1.275 4165 F CB -0.277 37.934 39.000 -1.315 0.000 1.008 4165 F HN 0.313 nan 8.300 nan 0.000 0.480 4166 E N -0.366 119.770 120.200 -0.106 0.000 2.150 4166 E HA -0.240 4.120 4.350 0.016 0.000 0.193 4166 E C 1.976 178.551 176.600 -0.042 0.000 0.985 4166 E CA 1.136 57.530 56.400 -0.010 0.000 0.814 4166 E CB -0.153 29.569 29.700 0.036 0.000 0.752 4166 E HN 0.297 nan 8.360 nan 0.000 0.466 4167 E N 1.373 121.503 120.200 -0.116 0.000 2.077 4167 E HA -0.178 4.182 4.350 0.016 0.000 0.193 4167 E C 1.860 178.422 176.600 -0.065 0.000 0.989 4167 E CA 1.463 57.842 56.400 -0.034 0.000 0.800 4167 E CB -0.225 29.515 29.700 0.066 0.000 0.746 4167 E HN 0.214 nan 8.360 nan 0.000 0.452 4168 A N 0.161 122.889 122.820 -0.152 0.000 1.908 4168 A HA -0.153 4.176 4.320 0.016 0.000 0.218 4168 A C 2.547 180.054 177.584 -0.129 0.000 1.181 4168 A CA 1.749 53.691 52.037 -0.159 0.000 0.627 4168 A CB -0.886 17.980 19.000 -0.223 0.000 0.818 4168 A HN 0.212 nan 8.150 nan 0.000 0.445 4169 V N -0.094 119.787 119.914 -0.055 0.000 2.343 4169 V HA -0.274 3.856 4.120 0.016 0.000 0.247 4169 V C 3.319 179.380 176.094 -0.055 0.000 1.051 4169 V CA 2.625 64.919 62.300 -0.009 0.000 1.036 4169 V CB -1.437 30.447 31.823 0.102 0.000 0.654 4169 V HN 0.749 nan 8.190 nan 0.000 0.451 4170 R N 0.188 120.670 120.500 -0.031 0.000 2.091 4170 R HA -0.233 4.116 4.340 0.016 0.000 0.238 4170 R C 2.386 178.647 176.300 -0.064 0.000 1.136 4170 R CA 2.724 58.809 56.100 -0.025 0.000 0.959 4170 R CB -1.583 28.720 30.300 0.006 0.000 0.856 4170 R HN 0.623 nan 8.270 nan 0.000 0.437 4171 R N 0.254 120.700 120.500 -0.091 0.000 2.081 4171 R HA 0.086 4.436 4.340 0.016 0.000 0.235 4171 R C 2.704 178.869 176.300 -0.226 0.000 1.131 4171 R CA 1.632 57.657 56.100 -0.125 0.000 0.960 4171 R CB -1.447 28.779 30.300 -0.122 0.000 0.856 4171 R HN 0.428 nan 8.270 nan 0.000 0.436 4172 V N 1.184 120.899 119.914 -0.332 0.000 2.343 4172 V HA -0.064 4.066 4.120 0.016 0.000 0.247 4172 V C 1.765 177.630 176.094 -0.383 0.000 1.051 4172 V CA 1.089 63.077 62.300 -0.521 0.000 1.036 4172 V CB -0.608 30.653 31.823 -0.936 0.000 0.654 4172 V HN 0.469 nan 8.190 nan 0.000 0.451 4173 L N 0.000 121.087 121.223 -0.227 0.000 2.949 4173 L HA 0.000 4.350 4.340 0.016 0.000 0.249 4173 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 4173 L CB 0.000 42.076 42.059 0.029 0.000 0.961 4173 L HN 0.000 nan 8.230 nan 0.000 0.502