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 1x8m_1_D DATA FIRST_RESID 4002 DATA SEQUENCE SLDVRQSIHS AHAKTLDTQG LRNEFLVEKV FVADEYTMVY SHIDRIIVGG DATA SEQUENCE IMPITKTVSV GGEVGKQLGV SYFLERRELG VINIGGAGTI TVDGQCYEIG DATA SEQUENCE HRDALYVGKG AKEVVFASID TGTPAKFYYN CAPAHTTYPT KKVTPDEVSP DATA SEQUENCE VTLGDNLTSN RRTINKYFVP DVLETCQLSM GLTELAPGNL WNTXXXXXXX DATA SEQUENCE XRMEVYFYFN MDDDACVFHM MGQPQETRHI VMHNEQAVIS PSWSIHSGVG DATA SEQUENCE TKAYTFIWGM VGENQVF 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 4002 S HA 0.000 nan 4.470 nan 0.000 0.327 4002 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4002 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 4002 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 4003 L N 3.214 124.435 121.223 -0.003 0.000 2.272 4003 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 4003 L C -0.401 176.479 176.870 0.015 0.000 1.032 4003 L CA -0.088 54.758 54.840 0.010 0.000 0.810 4003 L CB 1.234 43.283 42.059 -0.015 0.000 1.205 4003 L HN 0.119 nan 8.230 nan 0.000 0.422 4004 D N 4.325 124.746 120.400 0.035 0.000 2.346 4004 D HA 0.097 4.737 4.640 -0.000 0.000 0.267 4004 D C -0.747 175.593 176.300 0.066 0.000 1.320 4004 D CA 0.249 54.273 54.000 0.040 0.000 0.951 4004 D CB 0.342 41.164 40.800 0.036 0.000 1.079 4004 D HN 0.270 nan 8.370 nan 0.000 0.509 4005 V N 5.728 125.678 119.914 0.059 0.000 2.427 4005 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 4005 V C 0.390 176.553 176.094 0.114 0.000 1.034 4005 V CA -0.807 61.552 62.300 0.098 0.000 0.893 4005 V CB 1.663 33.521 31.823 0.058 0.000 0.982 4005 V HN 0.335 nan 8.190 nan 0.000 0.452 4006 R N 3.784 124.371 120.500 0.144 0.000 2.393 4006 R HA 0.469 4.809 4.340 -0.000 0.000 0.315 4006 R C -0.371 176.054 176.300 0.208 0.000 0.952 4006 R CA -0.491 55.671 56.100 0.104 0.000 0.842 4006 R CB 1.607 31.927 30.300 0.033 0.000 1.163 4006 R HN 0.744 nan 8.270 nan 0.000 0.450 4007 Q N 0.750 120.668 119.800 0.196 0.000 2.382 4007 Q HA 0.260 4.599 4.340 -0.000 0.000 0.229 4007 Q C 0.029 176.134 176.000 0.175 0.000 1.006 4007 Q CA -0.382 55.565 55.803 0.240 0.000 0.916 4007 Q CB 0.916 29.732 28.738 0.129 0.000 1.235 4007 Q HN 0.603 nan 8.270 nan 0.000 0.512 4008 S N 0.988 116.808 115.700 0.200 0.000 2.513 4008 S HA 0.566 5.035 4.470 -0.000 0.000 0.276 4008 S C -0.016 174.733 174.600 0.248 0.000 1.254 4008 S CA -0.890 57.441 58.200 0.218 0.000 1.053 4008 S CB 0.171 63.504 63.200 0.222 0.000 0.958 4008 S HN 0.560 nan 8.310 nan 0.000 0.491 4009 I N 0.029 120.800 120.570 0.335 0.000 2.530 4009 I HA 0.494 4.664 4.170 -0.000 0.000 0.297 4009 I C 0.089 176.498 176.117 0.488 0.000 1.011 4009 I CA -0.924 60.612 61.300 0.393 0.000 1.107 4009 I CB 1.420 39.585 38.000 0.275 0.000 1.285 4009 I HN 0.708 nan 8.210 nan 0.000 0.436 4010 H N 4.284 123.510 119.070 0.260 0.000 2.871 4010 H HA 0.062 4.618 4.556 -0.000 0.000 0.355 4010 H C 1.035 176.234 175.328 -0.216 0.000 1.092 4010 H CA 0.893 56.976 56.048 0.058 0.000 1.420 4010 H CB 1.675 31.469 29.762 0.053 0.000 1.400 4010 H HN 0.922 nan 8.280 nan 0.000 0.604 4011 S N 3.233 118.523 115.700 -0.683 0.000 2.382 4011 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 4011 S C 2.201 176.631 174.600 -0.283 0.000 1.027 4011 S CA 0.784 58.331 58.200 -1.089 0.000 0.991 4011 S CB -0.395 62.038 63.200 -1.279 0.000 0.823 4011 S HN 0.657 nan 8.310 nan 0.000 0.469 4012 A N 1.458 124.383 122.820 0.174 0.000 2.015 4012 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 4012 A C 2.109 179.727 177.584 0.057 0.000 1.163 4012 A CA 1.671 53.729 52.037 0.034 0.000 0.646 4012 A CB -1.001 17.947 19.000 -0.087 0.000 0.806 4012 A HN 0.705 nan 8.150 nan 0.000 0.448 4013 H N 0.034 119.100 119.070 -0.007 0.000 2.403 4013 H HA 0.233 4.788 4.556 -0.000 0.000 0.298 4013 H C 2.078 177.453 175.328 0.079 0.000 1.059 4013 H CA 1.379 57.440 56.048 0.022 0.000 1.363 4013 H CB -0.407 29.390 29.762 0.059 0.000 1.410 4013 H HN 0.320 nan 8.280 nan 0.000 0.528 4014 A N 1.198 124.037 122.820 0.032 0.000 1.930 4014 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 4014 A C 2.378 180.008 177.584 0.078 0.000 1.175 4014 A CA 1.561 53.652 52.037 0.091 0.000 0.627 4014 A CB -0.592 18.610 19.000 0.336 0.000 0.815 4014 A HN 0.496 nan 8.150 nan 0.000 0.443 4015 K N -0.077 120.338 120.400 0.024 0.000 2.113 4015 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 4015 K C 1.841 178.465 176.600 0.040 0.000 1.047 4015 K CA 2.046 58.346 56.287 0.021 0.000 0.928 4015 K CB -0.312 32.183 32.500 -0.009 0.000 0.716 4015 K HN 0.606 nan 8.250 nan 0.000 0.446 4016 T N -1.132 113.457 114.554 0.059 0.000 3.129 4016 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 4016 T C 0.774 175.513 174.700 0.066 0.000 1.117 4016 T CA -0.271 61.868 62.100 0.065 0.000 1.034 4016 T CB -0.162 68.759 68.868 0.089 0.000 0.968 4016 T HN 0.032 nan 8.240 nan 0.000 0.526 4017 L N 3.426 124.685 121.223 0.060 0.000 2.416 4017 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 4017 L C 0.669 177.572 176.870 0.054 0.000 1.161 4017 L CA -0.771 54.103 54.840 0.057 0.000 0.845 4017 L CB 0.372 42.471 42.059 0.066 0.000 1.119 4017 L HN 0.424 nan 8.230 nan 0.000 0.464 4018 D N 0.853 121.282 120.400 0.047 0.000 2.478 4018 D HA 0.086 4.726 4.640 -0.000 0.000 0.269 4018 D C 0.939 177.261 176.300 0.038 0.000 1.232 4018 D CA -0.554 53.467 54.000 0.035 0.000 1.059 4018 D CB 0.345 41.165 40.800 0.032 0.000 1.104 4018 D HN 0.434 nan 8.370 nan 0.000 0.566 4019 T N -0.682 113.888 114.554 0.027 0.000 2.607 4019 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 4019 T C 1.589 176.317 174.700 0.047 0.000 1.049 4019 T CA 2.309 64.427 62.100 0.030 0.000 1.162 4019 T CB -0.389 68.498 68.868 0.030 0.000 0.863 4019 T HN 0.457 nan 8.240 nan 0.000 0.424 4020 Q N 0.760 120.584 119.800 0.041 0.000 2.124 4020 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 4020 Q C 2.359 178.385 176.000 0.043 0.000 0.977 4020 Q CA 1.898 57.725 55.803 0.040 0.000 0.850 4020 Q CB -1.027 27.730 28.738 0.032 0.000 0.901 4020 Q HN 0.556 nan 8.270 nan 0.000 0.429 4021 G N 0.115 108.942 108.800 0.045 0.000 2.421 4021 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 4021 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 4021 G C 1.333 176.270 174.900 0.062 0.000 1.171 4021 G CA 0.906 46.031 45.100 0.041 0.000 0.775 4021 G HN 0.394 nan 8.290 nan 0.000 0.543 4022 L N -0.222 121.077 121.223 0.126 0.000 2.083 4022 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 4022 L C 3.199 180.221 176.870 0.253 0.000 1.083 4022 L CA 0.954 55.959 54.840 0.275 0.000 0.752 4022 L CB -0.297 41.899 42.059 0.229 0.000 0.899 4022 L HN 0.146 nan 8.230 nan 0.000 0.433 4023 R N 0.104 120.685 120.500 0.135 0.000 2.073 4023 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 4023 R C 1.988 178.322 176.300 0.056 0.000 1.134 4023 R CA 1.799 57.960 56.100 0.101 0.000 0.952 4023 R CB -0.614 29.726 30.300 0.067 0.000 0.850 4023 R HN 0.534 nan 8.270 nan 0.000 0.433 4024 N N 0.044 118.756 118.700 0.020 0.000 2.223 4024 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 4024 N C 1.497 176.956 175.510 -0.085 0.000 1.016 4024 N CA 0.727 53.766 53.050 -0.018 0.000 0.863 4024 N CB 0.111 38.589 38.487 -0.014 0.000 0.983 4024 N HN 0.229 nan 8.380 nan 0.000 0.429 4025 E N 0.148 120.230 120.200 -0.197 0.000 2.075 4025 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 4025 E C 1.231 177.505 176.600 -0.543 0.000 0.969 4025 E CA 0.885 56.992 56.400 -0.487 0.000 0.815 4025 E CB -0.040 29.103 29.700 -0.928 0.000 0.776 4025 E HN 0.419 nan 8.360 nan 0.000 0.457 4026 F N 0.194 120.160 119.950 0.027 0.000 2.717 4026 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 4026 F C 1.251 177.050 175.800 -0.002 0.000 1.113 4026 F CA -0.219 57.787 58.000 0.009 0.000 1.319 4026 F CB 0.619 39.619 39.000 0.001 0.000 1.097 4026 F HN -0.116 nan 8.300 nan 0.000 0.595 4027 L N 1.684 122.999 121.223 0.153 0.000 2.350 4027 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 4027 L C -0.643 176.264 176.870 0.061 0.000 1.099 4027 L CA -0.452 54.445 54.840 0.094 0.000 0.808 4027 L CB 1.619 43.725 42.059 0.079 0.000 1.149 4027 L HN -0.267 nan 8.230 nan 0.000 0.442 4028 V N 4.738 124.687 119.914 0.059 0.000 2.266 4028 V HA 0.098 4.218 4.120 -0.000 0.000 0.271 4028 V C 0.773 176.894 176.094 0.047 0.000 1.032 4028 V CA -0.384 61.941 62.300 0.041 0.000 0.806 4028 V CB 1.159 33.003 31.823 0.036 0.000 1.052 4028 V HN 0.850 nan 8.190 nan 0.000 0.449 4029 E N 3.701 123.924 120.200 0.038 0.000 2.038 4029 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 4029 E C 0.594 177.216 176.600 0.038 0.000 1.000 4029 E CA 1.542 57.966 56.400 0.040 0.000 0.803 4029 E CB 0.245 29.962 29.700 0.028 0.000 0.750 4029 E HN 0.613 nan 8.360 nan 0.000 0.448 4030 K N -0.341 120.071 120.400 0.020 0.000 2.367 4030 K HA 0.248 4.567 4.320 -0.000 0.000 0.263 4030 K C -0.116 176.465 176.600 -0.031 0.000 1.000 4030 K CA -0.376 55.920 56.287 0.015 0.000 0.891 4030 K CB 2.260 34.773 32.500 0.021 0.000 1.117 4030 K HN -0.076 nan 8.250 nan 0.000 0.443 4031 V N 2.579 122.433 119.914 -0.099 0.000 2.795 4031 V HA 0.127 4.247 4.120 -0.000 0.000 0.243 4031 V C 0.153 176.029 176.094 -0.364 0.000 1.069 4031 V CA 0.599 62.702 62.300 -0.328 0.000 1.089 4031 V CB 0.005 31.478 31.823 -0.584 0.000 0.756 4031 V HN 0.564 nan 8.190 nan 0.000 0.471 4032 F N 0.135 120.127 119.950 0.070 0.000 2.427 4032 F HA 0.637 5.164 4.527 -0.000 0.000 0.348 4032 F C -0.529 175.296 175.800 0.042 0.000 1.125 4032 F CA -0.851 57.181 58.000 0.052 0.000 0.989 4032 F CB 1.821 40.859 39.000 0.064 0.000 1.165 4032 F HN -0.260 nan 8.300 nan 0.000 0.442 4033 V N 3.415 123.466 119.914 0.229 0.000 2.483 4033 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 4033 V C 0.105 176.259 176.094 0.099 0.000 1.027 4033 V CA -1.200 61.172 62.300 0.120 0.000 0.855 4033 V CB 1.537 33.394 31.823 0.056 0.000 0.995 4033 V HN 0.879 nan 8.190 nan 0.000 0.424 4034 A N 3.595 126.459 122.820 0.074 0.000 2.603 4034 A HA 0.193 4.513 4.320 -0.000 0.000 0.235 4034 A C 0.902 178.514 177.584 0.046 0.000 1.035 4034 A CA 0.614 52.683 52.037 0.053 0.000 0.755 4034 A CB -0.356 18.667 19.000 0.037 0.000 0.954 4034 A HN 1.083 nan 8.150 nan 0.000 0.511 4035 D N 0.777 121.210 120.400 0.055 0.000 2.792 4035 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 4035 D C 0.281 176.611 176.300 0.050 0.000 1.160 4035 D CA 2.108 56.143 54.000 0.058 0.000 0.697 4035 D CB -0.993 39.831 40.800 0.040 0.000 1.070 4035 D HN 0.861 nan 8.370 nan 0.000 0.426 4036 E N -1.273 118.960 120.200 0.056 0.000 2.446 4036 E HA 0.525 4.875 4.350 -0.000 0.000 0.269 4036 E C -0.651 175.996 176.600 0.078 0.000 0.977 4036 E CA -1.076 55.325 56.400 0.002 0.000 0.854 4036 E CB 1.606 31.258 29.700 -0.081 0.000 1.545 4036 E HN 0.124 nan 8.360 nan 0.000 0.448 4037 Y N -1.652 118.668 120.300 0.032 0.000 2.462 4037 Y HA 0.654 5.203 4.550 -0.000 0.000 0.346 4037 Y C -0.613 175.310 175.900 0.038 0.000 0.976 4037 Y CA -0.866 57.252 58.100 0.030 0.000 1.044 4037 Y CB 1.389 39.828 38.460 -0.034 0.000 1.230 4037 Y HN 0.196 nan 8.280 nan 0.000 0.455 4038 T N 5.578 120.290 114.554 0.262 0.000 2.928 4038 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 4038 T C -0.999 173.868 174.700 0.278 0.000 1.008 4038 T CA -0.581 61.605 62.100 0.143 0.000 1.057 4038 T CB 0.757 69.641 68.868 0.027 0.000 1.018 4038 T HN 0.822 nan 8.240 nan 0.000 0.493 4039 M N 3.083 122.792 119.600 0.182 0.000 2.265 4039 M HA 0.498 4.977 4.480 -0.000 0.000 0.262 4039 M C -2.276 174.089 176.300 0.108 0.000 1.026 4039 M CA -0.472 54.948 55.300 0.201 0.000 0.987 4039 M CB 1.210 33.996 32.600 0.309 0.000 1.937 4039 M HN 0.349 nan 8.290 nan 0.000 0.481 4040 V N 4.864 124.815 119.914 0.061 0.000 2.487 4040 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 4040 V C -1.466 174.682 176.094 0.091 0.000 1.028 4040 V CA -0.583 61.753 62.300 0.059 0.000 0.860 4040 V CB 1.823 33.651 31.823 0.008 0.000 0.991 4040 V HN 0.782 nan 8.190 nan 0.000 0.427 4041 Y N 3.673 123.960 120.300 -0.022 0.000 2.342 4041 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 4041 Y C 0.398 176.246 175.900 -0.086 0.000 0.965 4041 Y CA -0.021 58.047 58.100 -0.053 0.000 1.159 4041 Y CB 1.629 40.043 38.460 -0.077 0.000 1.157 4041 Y HN 0.624 nan 8.280 nan 0.000 0.486 4042 S N 5.350 120.917 115.700 -0.222 0.000 2.433 4042 S HA 0.213 4.683 4.470 -0.000 0.000 0.310 4042 S C 0.512 174.998 174.600 -0.189 0.000 1.097 4042 S CA -0.633 57.505 58.200 -0.103 0.000 1.103 4042 S CB 0.317 63.483 63.200 -0.057 0.000 0.992 4042 S HN 0.914 nan 8.310 nan 0.000 0.469 4043 H N 3.914 123.042 119.070 0.097 0.000 2.560 4043 H HA 0.076 4.632 4.556 -0.000 0.000 0.283 4043 H C 0.220 175.584 175.328 0.060 0.000 1.028 4043 H CA 0.820 56.947 56.048 0.131 0.000 1.221 4043 H CB 0.035 29.907 29.762 0.184 0.000 1.363 4043 H HN 0.559 nan 8.280 nan 0.000 0.594 4044 I N 2.311 122.951 120.570 0.116 0.000 2.311 4044 I HA -0.071 4.099 4.170 -0.000 0.000 0.297 4044 I C 0.161 176.291 176.117 0.022 0.000 1.131 4044 I CA 0.176 61.528 61.300 0.087 0.000 1.289 4044 I CB 0.307 38.352 38.000 0.074 0.000 1.446 4044 I HN 0.083 nan 8.210 nan 0.000 0.524 4045 D N 4.727 125.150 120.400 0.039 0.000 3.059 4045 D HA -0.229 4.411 4.640 -0.000 0.000 0.220 4045 D C 0.539 176.803 176.300 -0.060 0.000 1.169 4045 D CA 0.569 54.574 54.000 0.009 0.000 0.902 4045 D CB -0.772 40.032 40.800 0.007 0.000 1.116 4045 D HN 0.713 nan 8.370 nan 0.000 0.417 4046 R N -1.121 119.303 120.500 -0.127 0.000 3.502 4046 R HA -0.209 4.130 4.340 -0.000 0.000 0.266 4046 R C 0.341 176.391 176.300 -0.417 0.000 1.077 4046 R CA 0.702 56.579 56.100 -0.372 0.000 0.718 4046 R CB -1.054 29.145 30.300 -0.168 0.000 1.120 4046 R HN 0.348 nan 8.270 nan 0.000 0.457 4047 I N 1.414 121.803 120.570 -0.301 0.000 2.474 4047 I HA 0.192 4.361 4.170 -0.000 0.000 0.287 4047 I C 0.763 176.722 176.117 -0.262 0.000 1.048 4047 I CA -0.802 60.371 61.300 -0.212 0.000 1.383 4047 I CB 0.782 38.715 38.000 -0.112 0.000 1.412 4047 I HN 0.098 nan 8.210 nan 0.000 0.531 4048 I N 6.699 127.177 120.570 -0.154 0.000 2.530 4048 I HA 0.663 4.833 4.170 -0.000 0.000 0.297 4048 I C -0.856 175.199 176.117 -0.103 0.000 1.011 4048 I CA -0.252 61.005 61.300 -0.070 0.000 1.107 4048 I CB 1.926 40.001 38.000 0.124 0.000 1.285 4048 I HN 0.184 nan 8.210 nan 0.000 0.436 4049 V N 5.759 125.562 119.914 -0.185 0.000 2.823 4049 V HA 1.049 5.168 4.120 -0.000 0.000 0.312 4049 V C 0.359 176.091 176.094 -0.604 0.000 1.072 4049 V CA 0.065 62.092 62.300 -0.455 0.000 0.937 4049 V CB 1.200 32.874 31.823 -0.248 0.000 1.013 4049 V HN 1.243 nan 8.190 nan 0.000 0.430 4050 G N 1.138 109.242 108.800 -1.159 0.000 2.349 4050 G HA2 0.645 4.605 3.960 -0.000 0.000 0.294 4050 G HA3 0.645 4.605 3.960 -0.000 0.000 0.294 4050 G C -0.852 173.608 174.900 -0.734 0.000 1.380 4050 G CA 0.066 44.718 45.100 -0.746 0.000 0.811 4050 G HN 1.122 nan 8.290 nan 0.000 0.519 4051 G N -1.299 107.394 108.800 -0.178 0.000 2.605 4051 G HA2 0.728 4.687 3.960 -0.000 0.000 0.296 4051 G HA3 0.728 4.687 3.960 -0.000 0.000 0.296 4051 G C -1.296 173.820 174.900 0.360 0.000 1.304 4051 G CA -0.766 44.365 45.100 0.053 0.000 0.941 4051 G HN 0.794 nan 8.290 nan 0.000 0.475 4052 I N 0.913 121.751 120.570 0.447 0.000 2.529 4052 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 4052 I C -0.557 175.685 176.117 0.208 0.000 1.088 4052 I CA -0.313 61.122 61.300 0.225 0.000 1.062 4052 I CB 2.240 40.127 38.000 -0.189 0.000 1.218 4052 I HN 0.333 nan 8.210 nan 0.000 0.442 4053 M N 9.214 128.902 119.600 0.146 0.000 2.066 4053 M HA 0.417 4.897 4.480 -0.000 0.000 0.264 4053 M C -2.756 173.579 176.300 0.058 0.000 0.886 4053 M CA -1.557 53.734 55.300 -0.014 0.000 0.810 4053 M CB 1.338 33.869 32.600 -0.115 0.000 1.451 4053 M HN 0.130 nan 8.290 nan 0.000 0.373 4054 P HA 0.194 nan 4.420 nan 0.000 0.276 4054 P C -0.406 176.935 177.300 0.069 0.000 1.243 4054 P CA 0.034 63.206 63.100 0.120 0.000 0.768 4054 P CB 1.568 33.384 31.700 0.193 0.000 0.856 4055 I N 2.626 123.227 120.570 0.052 0.000 3.632 4055 I HA -0.009 4.160 4.170 -0.000 0.000 0.246 4055 I C 2.106 178.244 176.117 0.034 0.000 1.125 4055 I CA 0.833 62.153 61.300 0.033 0.000 1.519 4055 I CB -0.495 37.518 38.000 0.021 0.000 1.555 4055 I HN 0.284 nan 8.210 nan 0.000 0.452 4056 T N -1.533 113.040 114.554 0.033 0.000 3.044 4056 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 4056 T C 0.614 175.334 174.700 0.034 0.000 1.081 4056 T CA 0.110 62.227 62.100 0.029 0.000 1.040 4056 T CB 0.321 69.202 68.868 0.022 0.000 0.962 4056 T HN 0.075 nan 8.240 nan 0.000 0.506 4057 K N -0.366 120.060 120.400 0.044 0.000 2.208 4057 K HA 0.608 4.928 4.320 -0.000 0.000 0.241 4057 K C -1.110 175.531 176.600 0.069 0.000 1.087 4057 K CA -0.766 55.550 56.287 0.049 0.000 0.883 4057 K CB 2.159 34.687 32.500 0.047 0.000 1.360 4057 K HN -0.027 nan 8.250 nan 0.000 0.496 4058 T N 0.197 114.794 114.554 0.072 0.000 2.932 4058 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 4058 T C -1.588 173.181 174.700 0.114 0.000 1.039 4058 T CA -0.607 61.548 62.100 0.093 0.000 1.024 4058 T CB 1.349 70.253 68.868 0.061 0.000 1.090 4058 T HN 0.212 nan 8.240 nan 0.000 0.496 4059 V N 2.697 122.711 119.914 0.166 0.000 2.588 4059 V HA 0.659 4.779 4.120 -0.000 0.000 0.304 4059 V C -0.402 175.822 176.094 0.217 0.000 1.042 4059 V CA -0.706 61.716 62.300 0.202 0.000 0.877 4059 V CB 1.999 33.969 31.823 0.245 0.000 0.996 4059 V HN 0.946 nan 8.190 nan 0.000 0.425 4060 S N 2.588 118.381 115.700 0.156 0.000 2.568 4060 S HA 0.805 5.275 4.470 -0.000 0.000 0.293 4060 S C -0.947 173.662 174.600 0.017 0.000 1.089 4060 S CA -0.652 57.594 58.200 0.075 0.000 0.945 4060 S CB 2.272 65.481 63.200 0.016 0.000 1.077 4060 S HN 0.681 nan 8.310 nan 0.000 0.485 4061 V N 1.613 121.493 119.914 -0.055 0.000 2.686 4061 V HA 0.903 5.023 4.120 -0.000 0.000 0.306 4061 V C 0.129 176.179 176.094 -0.074 0.000 1.065 4061 V CA 0.541 62.715 62.300 -0.211 0.000 0.894 4061 V CB 1.191 32.764 31.823 -0.417 0.000 1.004 4061 V HN 1.093 nan 8.190 nan 0.000 0.424 4062 G N 4.204 112.969 108.800 -0.058 0.000 3.091 4062 G HA2 0.294 4.254 3.960 -0.000 0.000 0.137 4062 G HA3 0.294 4.254 3.960 -0.000 0.000 0.137 4062 G C 0.909 175.867 174.900 0.097 0.000 1.180 4062 G CA 0.657 45.794 45.100 0.061 0.000 1.466 4062 G HN 1.284 nan 8.290 nan 0.000 0.704 4063 G N 0.414 109.257 108.800 0.072 0.000 2.414 4063 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 4063 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 4063 G C 1.349 176.277 174.900 0.047 0.000 1.188 4063 G CA 1.621 46.773 45.100 0.086 0.000 0.783 4063 G HN 0.539 nan 8.290 nan 0.000 0.537 4064 E N -0.045 120.167 120.200 0.020 0.000 2.153 4064 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 4064 E C 2.678 179.276 176.600 -0.004 0.000 0.988 4064 E CA 0.757 57.166 56.400 0.014 0.000 0.811 4064 E CB -0.054 29.660 29.700 0.024 0.000 0.746 4064 E HN 0.317 nan 8.360 nan 0.000 0.466 4065 V N 0.661 120.541 119.914 -0.057 0.000 2.379 4065 V HA -0.138 3.981 4.120 -0.000 0.000 0.245 4065 V C 2.364 178.417 176.094 -0.069 0.000 1.044 4065 V CA 1.864 64.077 62.300 -0.145 0.000 1.036 4065 V CB -0.777 30.770 31.823 -0.460 0.000 0.664 4065 V HN 0.386 nan 8.190 nan 0.000 0.453 4066 G N -0.070 108.733 108.800 0.006 0.000 2.450 4066 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 4066 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 4066 G C 1.626 176.539 174.900 0.022 0.000 1.130 4066 G CA 0.957 46.089 45.100 0.053 0.000 0.760 4066 G HN 0.484 nan 8.290 nan 0.000 0.557 4067 K N 0.106 120.515 120.400 0.016 0.000 2.032 4067 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 4067 K C 2.693 179.292 176.600 -0.003 0.000 1.048 4067 K CA 1.519 57.811 56.287 0.008 0.000 0.927 4067 K CB -0.254 32.252 32.500 0.010 0.000 0.712 4067 K HN 0.362 nan 8.250 nan 0.000 0.441 4068 Q N 0.420 120.215 119.800 -0.008 0.000 2.234 4068 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 4068 Q C 1.804 177.783 176.000 -0.036 0.000 0.980 4068 Q CA 1.042 56.832 55.803 -0.022 0.000 0.869 4068 Q CB -0.067 28.660 28.738 -0.019 0.000 0.912 4068 Q HN 0.360 nan 8.270 nan 0.000 0.436 4069 L N -1.045 120.173 121.223 -0.008 0.000 2.592 4069 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 4069 L C 0.927 177.797 176.870 -0.001 0.000 1.127 4069 L CA 0.224 55.066 54.840 0.004 0.000 0.884 4069 L CB 0.205 42.319 42.059 0.092 0.000 1.065 4069 L HN 0.317 nan 8.230 nan 0.000 0.457 4070 G N 1.250 110.045 108.800 -0.008 0.000 2.182 4070 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 4070 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 4070 G C -0.030 174.861 174.900 -0.016 0.000 1.042 4070 G CA 0.227 45.321 45.100 -0.010 0.000 0.775 4070 G HN 0.272 nan 8.290 nan 0.000 0.501 4071 V N -4.635 115.265 119.914 -0.023 0.000 3.181 4071 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 4071 V C 1.178 177.242 176.094 -0.050 0.000 1.214 4071 V CA 0.362 62.623 62.300 -0.065 0.000 1.053 4071 V CB 1.102 32.850 31.823 -0.125 0.000 1.069 4071 V HN 0.271 nan 8.190 nan 0.000 0.441 4072 S N 0.403 116.060 115.700 -0.071 0.000 2.368 4072 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 4072 S C 0.214 174.926 174.600 0.187 0.000 1.030 4072 S CA 2.296 60.540 58.200 0.074 0.000 0.999 4072 S CB -0.565 62.754 63.200 0.198 0.000 0.844 4072 S HN 1.061 nan 8.310 nan 0.000 0.459 4073 Y N -3.630 116.686 120.300 0.027 0.000 2.571 4073 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 4073 Y C 0.622 176.586 175.900 0.106 0.000 1.076 4073 Y CA -1.852 56.276 58.100 0.046 0.000 1.029 4073 Y CB 0.088 38.560 38.460 0.019 0.000 1.308 4073 Y HN -0.057 nan 8.280 nan 0.000 0.461 4074 F N 1.386 121.354 119.950 0.031 0.000 2.054 4074 F HA -0.312 4.214 4.527 -0.000 0.000 0.294 4074 F C 1.064 176.808 175.800 -0.093 0.000 1.126 4074 F CA 2.003 59.971 58.000 -0.052 0.000 1.226 4074 F CB 0.081 39.037 39.000 -0.073 0.000 0.947 4074 F HN 0.524 nan 8.300 nan 0.000 0.509 4075 L N 0.447 121.624 121.223 -0.077 0.000 2.779 4075 L HA 0.035 4.375 4.340 -0.000 0.000 0.239 4075 L C 1.542 178.284 176.870 -0.214 0.000 1.245 4075 L CA 0.020 54.709 54.840 -0.253 0.000 1.064 4075 L CB -0.550 41.367 42.059 -0.236 0.000 1.350 4075 L HN 0.347 nan 8.230 nan 0.000 0.455 4076 E N 1.294 121.171 120.200 -0.538 0.000 2.110 4076 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 4076 E C 0.971 177.394 176.600 -0.295 0.000 0.988 4076 E CA 0.896 56.832 56.400 -0.772 0.000 0.804 4076 E CB 0.410 29.495 29.700 -1.026 0.000 0.745 4076 E HN 0.399 nan 8.360 nan 0.000 0.458 4077 R N 0.129 120.500 120.500 -0.215 0.000 2.698 4077 R HA 0.333 4.673 4.340 -0.000 0.000 0.422 4077 R C -0.470 175.773 176.300 -0.095 0.000 1.073 4077 R CA -0.065 55.972 56.100 -0.105 0.000 1.054 4077 R CB 0.982 31.246 30.300 -0.060 0.000 1.373 4077 R HN -0.011 nan 8.270 nan 0.000 0.593 4078 R N 0.617 121.020 120.500 -0.163 0.000 2.781 4078 R HA 0.298 4.637 4.340 -0.000 0.000 0.269 4078 R C -0.817 175.334 176.300 -0.248 0.000 1.025 4078 R CA -0.828 55.150 56.100 -0.203 0.000 0.914 4078 R CB 2.150 32.270 30.300 -0.301 0.000 1.236 4078 R HN 0.163 nan 8.270 nan 0.000 0.465 4079 E N 1.513 121.569 120.200 -0.240 0.000 2.256 4079 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 4079 E C -1.426 174.966 176.600 -0.347 0.000 0.892 4079 E CA -0.966 55.256 56.400 -0.297 0.000 0.775 4079 E CB 2.290 31.948 29.700 -0.070 0.000 1.207 4079 E HN 0.202 nan 8.360 nan 0.000 0.420 4080 L N 1.354 122.290 121.223 -0.478 0.000 2.346 4080 L HA 0.700 5.040 4.340 -0.000 0.000 0.276 4080 L C -0.590 176.099 176.870 -0.303 0.000 1.006 4080 L CA -0.196 54.438 54.840 -0.343 0.000 0.817 4080 L CB 2.044 43.893 42.059 -0.351 0.000 1.272 4080 L HN 0.762 nan 8.230 nan 0.000 0.421 4081 G N 4.353 113.083 108.800 -0.116 0.000 2.502 4081 G HA2 0.611 4.571 3.960 -0.000 0.000 0.311 4081 G HA3 0.611 4.571 3.960 -0.000 0.000 0.311 4081 G C -1.686 173.321 174.900 0.178 0.000 1.270 4081 G CA -0.373 44.704 45.100 -0.038 0.000 0.948 4081 G HN 0.510 nan 8.290 nan 0.000 0.487 4082 V N 3.495 123.585 119.914 0.292 0.000 2.656 4082 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 4082 V C -0.338 175.903 176.094 0.244 0.000 1.051 4082 V CA -0.695 61.758 62.300 0.254 0.000 0.893 4082 V CB 1.872 33.843 31.823 0.247 0.000 0.999 4082 V HN 0.673 nan 8.190 nan 0.000 0.426 4083 I N 3.332 123.982 120.570 0.133 0.000 2.499 4083 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 4083 I C -0.587 175.537 176.117 0.011 0.000 1.048 4083 I CA -0.572 60.699 61.300 -0.049 0.000 1.062 4083 I CB 2.154 39.963 38.000 -0.318 0.000 1.238 4083 I HN 0.593 nan 8.210 nan 0.000 0.426 4084 N N 5.613 124.305 118.700 -0.013 0.000 2.430 4084 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 4084 N C 0.182 175.503 175.510 -0.314 0.000 1.100 4084 N CA 0.076 53.020 53.050 -0.177 0.000 0.961 4084 N CB 1.082 39.469 38.487 -0.167 0.000 1.075 4084 N HN 0.514 nan 8.380 nan 0.000 0.478 4085 I N 2.035 122.402 120.570 -0.339 0.000 3.462 4085 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 4085 I C 1.424 177.459 176.117 -0.136 0.000 1.236 4085 I CA 0.278 61.363 61.300 -0.359 0.000 1.418 4085 I CB -0.320 37.449 38.000 -0.385 0.000 1.102 4085 I HN 0.661 nan 8.210 nan 0.000 0.441 4086 G N -0.822 107.862 108.800 -0.194 0.000 2.882 4086 G HA2 0.502 4.462 3.960 -0.000 0.000 0.164 4086 G HA3 0.502 4.462 3.960 -0.000 0.000 0.164 4086 G C 0.328 175.256 174.900 0.047 0.000 1.429 4086 G CA -0.012 45.040 45.100 -0.080 0.000 1.059 4086 G HN 0.327 nan 8.290 nan 0.000 0.581 4087 G N -1.025 107.738 108.800 -0.061 0.000 2.616 4087 G HA2 0.556 4.516 3.960 -0.000 0.000 0.268 4087 G HA3 0.556 4.516 3.960 -0.000 0.000 0.268 4087 G C 0.490 175.370 174.900 -0.033 0.000 1.213 4087 G CA 0.372 45.454 45.100 -0.030 0.000 0.926 4087 G HN 1.076 nan 8.290 nan 0.000 0.523 4088 A N -0.932 121.895 122.820 0.013 0.000 2.565 4088 A HA 0.551 4.871 4.320 -0.000 0.000 0.237 4088 A C 0.928 178.540 177.584 0.046 0.000 1.053 4088 A CA 0.979 53.041 52.037 0.043 0.000 0.755 4088 A CB -0.156 18.875 19.000 0.051 0.000 0.980 4088 A HN 1.806 nan 8.150 nan 0.000 0.506 4089 G N -0.464 108.405 108.800 0.116 0.000 2.782 4089 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 4089 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 4089 G C -0.907 174.177 174.900 0.307 0.000 1.315 4089 G CA 0.139 45.374 45.100 0.224 0.000 0.791 4089 G HN 0.913 nan 8.290 nan 0.000 0.519 4090 T N -0.159 114.615 114.554 0.367 0.000 2.916 4090 T HA 0.614 4.963 4.350 -0.000 0.000 0.305 4090 T C -1.505 173.236 174.700 0.068 0.000 1.119 4090 T CA -0.310 61.913 62.100 0.206 0.000 1.008 4090 T CB 1.383 70.317 68.868 0.110 0.000 1.129 4090 T HN 0.675 nan 8.240 nan 0.000 0.480 4091 I N 2.819 123.368 120.570 -0.036 0.000 2.468 4091 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 4091 I C -0.880 175.146 176.117 -0.152 0.000 1.039 4091 I CA -0.298 60.823 61.300 -0.299 0.000 1.074 4091 I CB 1.571 39.310 38.000 -0.435 0.000 1.228 4091 I HN 0.506 nan 8.210 nan 0.000 0.436 4092 T N 6.923 121.337 114.554 -0.232 0.000 2.753 4092 T HA 0.357 4.706 4.350 -0.000 0.000 0.297 4092 T C -0.292 174.311 174.700 -0.162 0.000 0.981 4092 T CA -0.318 61.699 62.100 -0.139 0.000 0.956 4092 T CB 1.206 69.996 68.868 -0.130 0.000 0.936 4092 T HN 0.287 nan 8.240 nan 0.000 0.463 4093 V N 4.510 124.391 119.914 -0.055 0.000 2.318 4093 V HA 0.209 4.329 4.120 -0.000 0.000 0.271 4093 V C 0.109 176.162 176.094 -0.068 0.000 1.030 4093 V CA -0.769 61.492 62.300 -0.065 0.000 0.844 4093 V CB 0.426 32.269 31.823 0.033 0.000 1.015 4093 V HN 0.926 nan 8.190 nan 0.000 0.460 4094 D N 4.904 125.242 120.400 -0.103 0.000 2.697 4094 D HA -0.201 4.438 4.640 -0.000 0.000 0.235 4094 D C 1.351 177.596 176.300 -0.092 0.000 1.167 4094 D CA 1.671 55.610 54.000 -0.102 0.000 0.656 4094 D CB -1.050 39.689 40.800 -0.102 0.000 1.025 4094 D HN 1.235 nan 8.370 nan 0.000 0.419 4095 G N -0.045 108.697 108.800 -0.096 0.000 2.363 4095 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.238 4095 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.238 4095 G C 0.322 175.152 174.900 -0.116 0.000 1.062 4095 G CA 0.518 45.561 45.100 -0.095 0.000 0.629 4095 G HN 0.604 nan 8.290 nan 0.000 0.514 4096 Q N 1.012 120.732 119.800 -0.134 0.000 2.307 4096 Q HA 0.468 4.808 4.340 -0.000 0.000 0.261 4096 Q C 0.430 176.251 176.000 -0.298 0.000 1.051 4096 Q CA -0.215 55.449 55.803 -0.231 0.000 0.911 4096 Q CB 0.330 28.915 28.738 -0.254 0.000 1.227 4096 Q HN 0.564 nan 8.270 nan 0.000 0.418 4097 C N 6.039 125.162 119.300 -0.296 0.000 2.452 4097 C HA 0.482 4.942 4.460 -0.000 0.000 0.379 4097 C C -1.129 173.666 174.990 -0.326 0.000 1.275 4097 C CA -0.385 58.502 59.018 -0.219 0.000 2.056 4097 C CB -0.586 27.081 27.740 -0.123 0.000 2.506 4097 C HN 0.826 nan 8.230 nan 0.000 0.560 4098 Y N 3.124 123.397 120.300 -0.045 0.000 2.376 4098 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 4098 Y C 0.334 176.245 175.900 0.020 0.000 0.965 4098 Y CA -0.475 57.618 58.100 -0.011 0.000 1.078 4098 Y CB 1.199 39.649 38.460 -0.016 0.000 1.193 4098 Y HN 0.608 nan 8.280 nan 0.000 0.452 4099 E N 4.554 124.871 120.200 0.196 0.000 2.081 4099 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 4099 E C -1.204 175.508 176.600 0.186 0.000 0.986 4099 E CA -0.712 55.783 56.400 0.158 0.000 0.796 4099 E CB 0.819 30.584 29.700 0.108 0.000 1.085 4099 E HN 0.389 nan 8.360 nan 0.000 0.398 4100 I N 0.547 121.248 120.570 0.219 0.000 2.390 4100 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 4100 I C 0.590 176.825 176.117 0.197 0.000 1.016 4100 I CA -0.847 60.591 61.300 0.229 0.000 1.151 4100 I CB 1.182 39.368 38.000 0.311 0.000 1.293 4100 I HN 0.362 nan 8.210 nan 0.000 0.458 4101 G N 3.843 112.731 108.800 0.146 0.000 2.535 4101 G HA2 0.114 4.074 3.960 -0.000 0.000 0.282 4101 G HA3 0.114 4.074 3.960 -0.000 0.000 0.282 4101 G C -0.419 174.550 174.900 0.116 0.000 1.350 4101 G CA -0.597 44.577 45.100 0.123 0.000 1.039 4101 G HN 0.849 nan 8.290 nan 0.000 0.509 4102 H N 0.788 119.869 119.070 0.019 0.000 3.070 4102 H HA -0.008 4.548 4.556 -0.000 0.000 0.313 4102 H C 0.696 176.051 175.328 0.044 0.000 0.997 4102 H CA 0.657 56.707 56.048 0.004 0.000 1.438 4102 H CB 0.208 29.974 29.762 0.006 0.000 1.455 4102 H HN 0.594 nan 8.280 nan 0.000 0.575 4103 R N 1.915 122.195 120.500 -0.367 0.000 3.963 4103 R HA -0.171 4.169 4.340 -0.000 0.000 0.394 4103 R C -0.666 175.676 176.300 0.070 0.000 1.131 4103 R CA 0.787 56.779 56.100 -0.182 0.000 1.059 4103 R CB -1.885 28.381 30.300 -0.057 0.000 1.614 4103 R HN 0.624 nan 8.270 nan 0.000 0.546 4104 D N 0.138 120.579 120.400 0.068 0.000 2.312 4104 D HA 0.680 5.320 4.640 -0.000 0.000 0.248 4104 D C 0.158 176.548 176.300 0.150 0.000 1.086 4104 D CA 0.303 54.395 54.000 0.155 0.000 0.948 4104 D CB 1.435 42.320 40.800 0.142 0.000 1.162 4104 D HN 0.317 nan 8.370 nan 0.000 0.446 4105 A N 1.028 123.970 122.820 0.204 0.000 2.479 4105 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 4105 A C -1.677 176.066 177.584 0.265 0.000 1.121 4105 A CA -0.547 51.610 52.037 0.200 0.000 0.743 4105 A CB 1.502 20.561 19.000 0.097 0.000 1.323 4105 A HN 0.399 nan 8.150 nan 0.000 0.415 4106 L N 0.248 121.674 121.223 0.338 0.000 2.455 4106 L HA 0.650 4.990 4.340 -0.000 0.000 0.264 4106 L C -1.642 175.318 176.870 0.150 0.000 0.968 4106 L CA -0.332 54.605 54.840 0.162 0.000 0.827 4106 L CB 1.953 43.979 42.059 -0.054 0.000 1.317 4106 L HN 0.763 nan 8.230 nan 0.000 0.407 4107 Y N 4.864 125.060 120.300 -0.174 0.000 2.341 4107 Y HA 0.765 5.315 4.550 -0.000 0.000 0.338 4107 Y C -1.431 174.286 175.900 -0.305 0.000 0.965 4107 Y CA -0.790 57.031 58.100 -0.465 0.000 1.108 4107 Y CB 1.673 39.713 38.460 -0.700 0.000 1.180 4107 Y HN 0.349 nan 8.280 nan 0.000 0.458 4108 V N 7.113 126.472 119.914 -0.925 0.000 2.378 4108 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 4108 V C 0.635 176.165 176.094 -0.941 0.000 1.016 4108 V CA -0.387 61.487 62.300 -0.710 0.000 0.840 4108 V CB 0.903 32.465 31.823 -0.435 0.000 0.994 4108 V HN 1.036 nan 8.190 nan 0.000 0.431 4109 G N 3.046 111.425 108.800 -0.701 0.000 2.588 4109 G HA2 0.311 4.271 3.960 -0.000 0.000 0.281 4109 G HA3 0.311 4.271 3.960 -0.000 0.000 0.281 4109 G C -0.102 174.660 174.900 -0.229 0.000 1.236 4109 G CA -0.647 44.201 45.100 -0.419 0.000 0.969 4109 G HN 0.731 nan 8.290 nan 0.000 0.504 4110 K N -0.367 119.957 120.400 -0.127 0.000 2.472 4110 K HA 0.348 4.667 4.320 -0.000 0.000 0.280 4110 K C 1.169 177.752 176.600 -0.029 0.000 1.028 4110 K CA 1.099 57.336 56.287 -0.085 0.000 1.045 4110 K CB -0.101 32.362 32.500 -0.061 0.000 0.902 4110 K HN 1.000 nan 8.250 nan 0.000 0.478 4111 G N 2.443 111.275 108.800 0.052 0.000 2.541 4111 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.201 4111 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.201 4111 G C 0.000 174.959 174.900 0.098 0.000 1.026 4111 G CA -0.164 45.009 45.100 0.121 0.000 0.687 4111 G HN 0.951 nan 8.290 nan 0.000 0.492 4112 A N 1.247 124.070 122.820 0.006 0.000 2.566 4112 A HA 0.477 4.797 4.320 -0.000 0.000 0.245 4112 A C 1.530 179.067 177.584 -0.079 0.000 1.056 4112 A CA 1.373 53.370 52.037 -0.066 0.000 0.757 4112 A CB 0.319 19.256 19.000 -0.105 0.000 0.979 4112 A HN 0.301 nan 8.150 nan 0.000 0.508 4113 K N 1.226 121.460 120.400 -0.276 0.000 2.098 4113 K HA 0.035 4.354 4.320 -0.000 0.000 0.203 4113 K C 0.622 177.115 176.600 -0.178 0.000 1.051 4113 K CA 1.238 57.230 56.287 -0.492 0.000 0.957 4113 K CB 0.170 32.355 32.500 -0.524 0.000 0.738 4113 K HN 0.885 nan 8.250 nan 0.000 0.447 4114 E N 0.277 120.396 120.200 -0.135 0.000 2.304 4114 E HA 0.280 4.630 4.350 -0.000 0.000 0.277 4114 E C -1.722 174.798 176.600 -0.133 0.000 0.898 4114 E CA -0.441 55.902 56.400 -0.095 0.000 0.764 4114 E CB 2.104 31.745 29.700 -0.098 0.000 1.216 4114 E HN -0.263 nan 8.360 nan 0.000 0.419 4115 V N 4.017 123.837 119.914 -0.157 0.000 2.448 4115 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 4115 V C -0.495 175.336 176.094 -0.437 0.000 1.025 4115 V CA -0.821 61.279 62.300 -0.332 0.000 0.859 4115 V CB 1.586 33.178 31.823 -0.386 0.000 0.988 4115 V HN 0.504 nan 8.190 nan 0.000 0.431 4116 V N 5.352 124.970 119.914 -0.493 0.000 2.384 4116 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 4116 V C -0.608 175.161 176.094 -0.542 0.000 1.020 4116 V CA -0.436 61.642 62.300 -0.371 0.000 0.850 4116 V CB 1.348 33.065 31.823 -0.178 0.000 0.987 4116 V HN 0.654 nan 8.190 nan 0.000 0.436 4117 F N 3.030 122.894 119.950 -0.144 0.000 2.421 4117 F HA 0.836 5.363 4.527 -0.000 0.000 0.337 4117 F C 0.502 176.312 175.800 0.016 0.000 1.105 4117 F CA -0.298 57.583 58.000 -0.198 0.000 1.049 4117 F CB 1.843 40.690 39.000 -0.256 0.000 1.139 4117 F HN 0.607 nan 8.300 nan 0.000 0.479 4118 A N 1.276 124.271 122.820 0.292 0.000 2.604 4118 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 4118 A C -1.212 176.560 177.584 0.313 0.000 1.067 4118 A CA -0.762 51.428 52.037 0.256 0.000 0.683 4118 A CB 1.195 20.272 19.000 0.128 0.000 1.281 4118 A HN 0.559 nan 8.150 nan 0.000 0.407 4119 S N 0.623 116.442 115.700 0.199 0.000 2.565 4119 S HA 0.541 5.011 4.470 -0.000 0.000 0.290 4119 S C 0.694 175.347 174.600 0.089 0.000 1.150 4119 S CA -0.253 58.023 58.200 0.127 0.000 1.058 4119 S CB 1.075 64.311 63.200 0.059 0.000 1.032 4119 S HN 1.078 nan 8.310 nan 0.000 0.510 4120 I N -0.884 119.727 120.570 0.069 0.000 3.850 4120 I HA 0.545 4.714 4.170 -0.000 0.000 0.333 4120 I C -0.483 175.654 176.117 0.032 0.000 1.511 4120 I CA -0.098 61.233 61.300 0.052 0.000 1.199 4120 I CB -0.312 37.721 38.000 0.055 0.000 1.217 4120 I HN 0.450 nan 8.210 nan 0.000 0.423 4121 D N 0.615 121.030 120.400 0.026 0.000 2.365 4121 D HA -0.061 4.579 4.640 -0.000 0.000 0.131 4121 D C 0.932 177.236 176.300 0.007 0.000 1.072 4121 D CA 0.436 54.444 54.000 0.014 0.000 1.280 4121 D CB 0.666 41.471 40.800 0.008 0.000 2.399 4121 D HN 0.258 nan 8.370 nan 0.000 0.669 4122 T N -0.007 114.553 114.554 0.010 0.000 2.946 4122 T HA -0.018 4.331 4.350 -0.000 0.000 0.271 4122 T C 1.933 176.632 174.700 -0.001 0.000 1.104 4122 T CA 1.384 63.487 62.100 0.006 0.000 1.114 4122 T CB -0.171 68.703 68.868 0.011 0.000 0.867 4122 T HN 0.394 nan 8.240 nan 0.000 0.513 4123 G N 1.902 110.701 108.800 -0.002 0.000 2.421 4123 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 4123 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 4123 G C 1.069 175.962 174.900 -0.012 0.000 1.171 4123 G CA 1.067 46.163 45.100 -0.005 0.000 0.775 4123 G HN 0.777 nan 8.290 nan 0.000 0.543 4124 T N -0.434 114.109 114.554 -0.019 0.000 3.410 4124 T HA 0.531 4.881 4.350 -0.000 0.000 0.328 4124 T C -2.747 171.925 174.700 -0.048 0.000 1.567 4124 T CA -1.679 60.402 62.100 -0.032 0.000 1.626 4124 T CB 2.270 71.118 68.868 -0.033 0.000 0.939 4124 T HN 0.073 nan 8.240 nan 0.000 0.656 4125 P HA 0.256 nan 4.420 nan 0.000 0.269 4125 P C 0.088 177.286 177.300 -0.170 0.000 1.211 4125 P CA -0.139 62.910 63.100 -0.086 0.000 0.781 4125 P CB 0.489 32.143 31.700 -0.077 0.000 0.877 4126 A N 2.487 125.170 122.820 -0.228 0.000 2.340 4126 A HA 0.312 4.632 4.320 -0.000 0.000 0.268 4126 A C 0.175 177.364 177.584 -0.659 0.000 1.100 4126 A CA -0.322 51.422 52.037 -0.488 0.000 0.803 4126 A CB 0.031 18.619 19.000 -0.686 0.000 1.043 4126 A HN 0.459 nan 8.150 nan 0.000 0.488 4127 K N 1.952 121.870 120.400 -0.803 0.000 2.527 4127 K HA 0.339 4.659 4.320 -0.000 0.000 0.240 4127 K C -1.743 174.439 176.600 -0.698 0.000 0.989 4127 K CA 0.066 55.720 56.287 -1.055 0.000 0.985 4127 K CB 0.906 32.706 32.500 -1.166 0.000 1.221 4127 K HN 0.541 nan 8.250 nan 0.000 0.458 4128 F N 2.605 122.448 119.950 -0.179 0.000 2.413 4128 F HA 0.155 4.682 4.527 -0.000 0.000 0.359 4128 F C 0.201 176.123 175.800 0.203 0.000 1.122 4128 F CA -0.650 57.349 58.000 -0.001 0.000 1.160 4128 F CB 0.193 39.099 39.000 -0.158 0.000 1.146 4128 F HN 0.387 nan 8.300 nan 0.000 0.514 4129 Y N 6.185 126.578 120.300 0.155 0.000 2.330 4129 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 4129 Y C -1.058 174.807 175.900 -0.057 0.000 1.036 4129 Y CA -1.489 56.519 58.100 -0.153 0.000 1.125 4129 Y CB 0.594 38.730 38.460 -0.541 0.000 1.194 4129 Y HN 0.527 nan 8.280 nan 0.000 0.469 4130 Y N 2.915 122.610 120.300 -1.008 0.000 2.581 4130 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 4130 Y C -1.815 173.646 175.900 -0.731 0.000 1.036 4130 Y CA -1.479 56.226 58.100 -0.659 0.000 1.042 4130 Y CB 1.389 39.666 38.460 -0.306 0.000 1.289 4130 Y HN 0.545 nan 8.280 nan 0.000 0.471 4131 N N 0.857 119.373 118.700 -0.306 0.000 2.249 4131 N HA 0.542 5.281 4.740 -0.000 0.000 0.296 4131 N C -2.005 173.508 175.510 0.006 0.000 1.051 4131 N CA -0.403 52.518 53.050 -0.216 0.000 0.815 4131 N CB 2.147 40.556 38.487 -0.130 0.000 1.487 4131 N HN 0.974 nan 8.380 nan 0.000 0.475 4132 C N 2.021 121.333 119.300 0.020 0.000 2.431 4132 C HA 0.937 5.396 4.460 -0.000 0.000 0.321 4132 C C -0.640 174.304 174.990 -0.076 0.000 1.202 4132 C CA -0.186 58.816 59.018 -0.027 0.000 1.398 4132 C CB -0.402 27.352 27.740 0.023 0.000 2.047 4132 C HN 0.788 nan 8.230 nan 0.000 0.465 4133 A N 6.386 129.145 122.820 -0.101 0.000 2.423 4133 A HA 0.956 5.276 4.320 -0.000 0.000 0.304 4133 A C -3.024 174.501 177.584 -0.099 0.000 1.104 4133 A CA -1.476 50.507 52.037 -0.090 0.000 0.757 4133 A CB 1.267 20.231 19.000 -0.060 0.000 1.313 4133 A HN 0.652 nan 8.150 nan 0.000 0.423 4134 P HA 0.365 nan 4.420 nan 0.000 0.268 4134 P C -0.729 176.513 177.300 -0.098 0.000 1.205 4134 P CA 0.454 63.520 63.100 -0.057 0.000 0.771 4134 P CB 0.950 32.644 31.700 -0.009 0.000 0.858 4135 A N 2.407 125.189 122.820 -0.063 0.000 2.381 4135 A HA 0.469 4.789 4.320 -0.000 0.000 0.299 4135 A C -0.052 177.567 177.584 0.059 0.000 1.049 4135 A CA -0.322 51.675 52.037 -0.068 0.000 0.715 4135 A CB 0.621 19.601 19.000 -0.034 0.000 1.222 4135 A HN 0.561 nan 8.150 nan 0.000 0.428 4136 H N 1.094 120.158 119.070 -0.010 0.000 2.520 4136 H HA 0.159 4.715 4.556 -0.000 0.000 0.279 4136 H C 0.341 175.631 175.328 -0.063 0.000 0.990 4136 H CA 1.525 57.556 56.048 -0.027 0.000 1.288 4136 H CB 0.367 30.124 29.762 -0.009 0.000 1.446 4136 H HN 0.624 nan 8.280 nan 0.000 0.538 4137 T N -0.178 114.379 114.554 0.005 0.000 2.907 4137 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 4137 T C 0.122 174.674 174.700 -0.246 0.000 1.043 4137 T CA -1.020 60.984 62.100 -0.159 0.000 1.003 4137 T CB 2.498 71.173 68.868 -0.322 0.000 1.084 4137 T HN 0.186 nan 8.240 nan 0.000 0.483 4138 T N 0.131 114.531 114.554 -0.258 0.000 2.837 4138 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 4138 T C -1.043 173.478 174.700 -0.298 0.000 0.984 4138 T CA -0.516 61.474 62.100 -0.183 0.000 1.049 4138 T CB 0.098 68.914 68.868 -0.087 0.000 0.947 4138 T HN 0.553 nan 8.240 nan 0.000 0.472 4139 Y N 2.597 122.949 120.300 0.087 0.000 2.549 4139 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 4139 Y C -1.862 174.118 175.900 0.133 0.000 1.053 4139 Y CA -2.672 55.492 58.100 0.106 0.000 1.105 4139 Y CB 1.883 40.410 38.460 0.113 0.000 1.258 4139 Y HN 0.582 nan 8.280 nan 0.000 0.478 4140 P HA -0.021 nan 4.420 nan 0.000 0.266 4140 P C -0.458 176.968 177.300 0.211 0.000 1.195 4140 P CA 0.013 63.222 63.100 0.182 0.000 0.768 4140 P CB 0.678 32.462 31.700 0.141 0.000 0.838 4141 T N 3.362 117.977 114.554 0.102 0.000 2.916 4141 T HA 0.168 4.517 4.350 -0.000 0.000 0.303 4141 T C 0.253 174.977 174.700 0.041 0.000 1.025 4141 T CA 0.428 62.534 62.100 0.010 0.000 1.142 4141 T CB 0.086 68.918 68.868 -0.060 0.000 0.947 4141 T HN 0.447 nan 8.240 nan 0.000 0.544 4142 K N 2.257 122.673 120.400 0.027 0.000 2.525 4142 K HA 0.389 4.709 4.320 -0.000 0.000 0.254 4142 K C -1.104 175.498 176.600 0.004 0.000 0.934 4142 K CA -0.889 55.414 56.287 0.027 0.000 0.802 4142 K CB 1.619 34.179 32.500 0.099 0.000 1.295 4142 K HN 0.471 nan 8.250 nan 0.000 0.433 4143 K N 3.112 123.503 120.400 -0.015 0.000 2.172 4143 K HA 0.394 4.713 4.320 -0.000 0.000 0.276 4143 K C -1.339 175.331 176.600 0.115 0.000 1.013 4143 K CA -0.594 55.715 56.287 0.038 0.000 0.913 4143 K CB 1.353 33.886 32.500 0.055 0.000 1.055 4143 K HN 0.322 nan 8.250 nan 0.000 0.461 4144 V N 3.665 123.674 119.914 0.160 0.000 2.483 4144 V HA 0.286 4.405 4.120 -0.000 0.000 0.297 4144 V C -0.167 175.971 176.094 0.073 0.000 1.027 4144 V CA -0.847 61.513 62.300 0.099 0.000 0.855 4144 V CB 1.528 33.415 31.823 0.106 0.000 0.995 4144 V HN 1.039 nan 8.190 nan 0.000 0.424 4145 T N 2.128 116.678 114.554 -0.007 0.000 2.952 4145 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 4145 T C -2.049 172.563 174.700 -0.146 0.000 1.024 4145 T CA -2.201 59.894 62.100 -0.008 0.000 1.029 4145 T CB 2.193 71.073 68.868 0.020 0.000 1.094 4145 T HN 0.323 nan 8.240 nan 0.000 0.515 4146 P HA -0.140 nan 4.420 nan 0.000 0.217 4146 P C 1.166 178.376 177.300 -0.151 0.000 1.151 4146 P CA 1.147 64.150 63.100 -0.162 0.000 0.849 4146 P CB -0.002 31.681 31.700 -0.027 0.000 0.787 4147 D N -0.102 120.248 120.400 -0.084 0.000 2.137 4147 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 4147 D C 1.810 178.058 176.300 -0.086 0.000 0.998 4147 D CA 1.486 55.448 54.000 -0.063 0.000 0.839 4147 D CB -0.589 40.193 40.800 -0.030 0.000 0.962 4147 D HN 0.441 nan 8.370 nan 0.000 0.446 4148 E N 0.838 120.980 120.200 -0.096 0.000 2.333 4148 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 4148 E C 0.758 177.272 176.600 -0.143 0.000 1.007 4148 E CA 0.261 56.602 56.400 -0.097 0.000 0.845 4148 E CB -0.016 29.638 29.700 -0.077 0.000 0.766 4148 E HN 0.058 nan 8.360 nan 0.000 0.507 4149 V N 2.103 121.880 119.914 -0.229 0.000 2.614 4149 V HA 0.009 4.129 4.120 -0.000 0.000 0.291 4149 V C 0.274 176.274 176.094 -0.156 0.000 1.049 4149 V CA -0.151 61.984 62.300 -0.274 0.000 1.038 4149 V CB 1.537 33.058 31.823 -0.503 0.000 0.980 4149 V HN 0.099 nan 8.190 nan 0.000 0.481 4150 S N 6.916 122.554 115.700 -0.103 0.000 3.170 4150 S HA 0.265 4.735 4.470 -0.000 0.000 0.257 4150 S C -1.997 172.583 174.600 -0.034 0.000 1.284 4150 S CA -0.827 57.340 58.200 -0.054 0.000 0.973 4150 S CB 0.114 63.297 63.200 -0.029 0.000 1.330 4150 S HN 0.721 nan 8.310 nan 0.000 0.493 4151 P HA 0.080 nan 4.420 nan 0.000 0.264 4151 P C -0.749 176.556 177.300 0.009 0.000 1.183 4151 P CA -0.039 63.053 63.100 -0.013 0.000 0.763 4151 P CB 0.646 32.334 31.700 -0.019 0.000 0.807 4152 V N 3.709 123.641 119.914 0.030 0.000 2.540 4152 V HA 0.293 4.413 4.120 -0.000 0.000 0.302 4152 V C 0.389 176.504 176.094 0.036 0.000 1.035 4152 V CA -0.312 62.009 62.300 0.035 0.000 0.873 4152 V CB 2.070 33.926 31.823 0.054 0.000 0.992 4152 V HN 0.552 nan 8.190 nan 0.000 0.428 4153 T N 6.345 120.914 114.554 0.025 0.000 2.795 4153 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 4153 T C -0.670 174.045 174.700 0.024 0.000 0.980 4153 T CA -0.202 61.912 62.100 0.022 0.000 1.012 4153 T CB 1.105 69.981 68.868 0.014 0.000 0.936 4153 T HN 0.228 nan 8.240 nan 0.000 0.457 4154 L N 1.759 123.000 121.223 0.029 0.000 2.322 4154 L HA 0.878 5.218 4.340 -0.000 0.000 0.252 4154 L C 0.664 177.552 176.870 0.030 0.000 1.055 4154 L CA 0.139 54.995 54.840 0.027 0.000 0.849 4154 L CB 1.400 43.479 42.059 0.033 0.000 1.446 4154 L HN 0.944 nan 8.230 nan 0.000 0.416 4155 G N 0.916 109.730 108.800 0.024 0.000 2.828 4155 G HA2 0.045 4.005 3.960 -0.000 0.000 0.463 4155 G HA3 0.045 4.005 3.960 -0.000 0.000 0.463 4155 G C -1.355 173.556 174.900 0.019 0.000 1.394 4155 G CA -0.125 44.991 45.100 0.026 0.000 0.862 4155 G HN 0.805 nan 8.290 nan 0.000 0.540 4156 D N -1.297 119.115 120.400 0.019 0.000 2.756 4156 D HA 0.365 5.005 4.640 -0.000 0.000 0.226 4156 D C 1.348 177.661 176.300 0.021 0.000 1.186 4156 D CA -0.391 53.617 54.000 0.014 0.000 0.845 4156 D CB 0.886 41.688 40.800 0.003 0.000 1.610 4156 D HN 0.404 nan 8.370 nan 0.000 0.465 4157 N N 1.344 120.056 118.700 0.019 0.000 2.348 4157 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 4157 N C 1.542 177.067 175.510 0.024 0.000 1.019 4157 N CA 0.288 53.352 53.050 0.025 0.000 0.880 4157 N CB 0.342 38.840 38.487 0.018 0.000 0.965 4157 N HN 0.268 nan 8.380 nan 0.000 0.437 4158 L N 1.394 122.625 121.223 0.012 0.000 1.961 4158 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 4158 L C 2.286 179.157 176.870 0.002 0.000 1.072 4158 L CA 1.747 56.589 54.840 0.004 0.000 0.749 4158 L CB -1.014 41.041 42.059 -0.007 0.000 0.889 4158 L HN 0.214 nan 8.230 nan 0.000 0.432 4159 T N -3.739 110.810 114.554 -0.007 0.000 3.160 4159 T HA 0.015 4.365 4.350 -0.000 0.000 0.257 4159 T C 1.161 175.878 174.700 0.028 0.000 1.147 4159 T CA 0.664 62.746 62.100 -0.031 0.000 1.064 4159 T CB -0.348 68.484 68.868 -0.060 0.000 0.949 4159 T HN 0.407 nan 8.240 nan 0.000 0.526 4160 S N 0.773 116.518 115.700 0.075 0.000 3.635 4160 S HA -0.242 4.228 4.470 -0.000 0.000 0.328 4160 S C 0.798 175.506 174.600 0.180 0.000 1.135 4160 S CA 1.093 59.380 58.200 0.144 0.000 0.942 4160 S CB -2.175 61.172 63.200 0.244 0.000 0.930 4160 S HN 0.884 nan 8.310 nan 0.000 0.512 4161 N N 0.531 119.304 118.700 0.121 0.000 2.349 4161 N HA 0.206 4.946 4.740 -0.000 0.000 0.216 4161 N C 0.359 175.919 175.510 0.083 0.000 1.025 4161 N CA -0.211 52.916 53.050 0.129 0.000 1.074 4161 N CB -0.084 38.457 38.487 0.090 0.000 1.323 4161 N HN 0.316 nan 8.380 nan 0.000 0.560 4162 R N 1.973 122.507 120.500 0.055 0.000 2.375 4162 R HA -0.179 4.161 4.340 -0.000 0.000 0.294 4162 R C -1.199 175.116 176.300 0.024 0.000 1.050 4162 R CA 0.627 56.747 56.100 0.034 0.000 0.957 4162 R CB -1.032 29.283 30.300 0.025 0.000 2.594 4162 R HN 0.498 nan 8.270 nan 0.000 0.518 4163 R N 0.672 121.190 120.500 0.029 0.000 2.707 4163 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 4163 R C -1.180 175.131 176.300 0.017 0.000 1.011 4163 R CA -1.003 55.105 56.100 0.013 0.000 0.893 4163 R CB 1.445 31.769 30.300 0.041 0.000 1.233 4163 R HN 0.197 nan 8.270 nan 0.000 0.464 4164 T N 3.351 117.904 114.554 -0.001 0.000 2.758 4164 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 4164 T C 0.304 175.016 174.700 0.021 0.000 0.981 4164 T CA -0.754 61.353 62.100 0.012 0.000 0.965 4164 T CB 0.525 69.395 68.868 0.003 0.000 0.927 4164 T HN 0.518 nan 8.240 nan 0.000 0.448 4165 I N 1.494 122.102 120.570 0.062 0.000 2.312 4165 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 4165 I C -0.774 175.410 176.117 0.112 0.000 1.008 4165 I CA -0.922 60.448 61.300 0.118 0.000 1.226 4165 I CB 0.699 38.818 38.000 0.198 0.000 1.371 4165 I HN 0.359 nan 8.210 nan 0.000 0.468 4166 N N 6.199 124.966 118.700 0.111 0.000 2.511 4166 N HA 0.312 5.052 4.740 -0.000 0.000 0.249 4166 N C -1.146 174.413 175.510 0.082 0.000 0.971 4166 N CA -0.792 52.288 53.050 0.049 0.000 0.938 4166 N CB 1.419 39.927 38.487 0.035 0.000 1.131 4166 N HN 0.533 nan 8.380 nan 0.000 0.505 4167 K N 2.197 122.622 120.400 0.042 0.000 2.273 4167 K HA 0.148 4.468 4.320 -0.000 0.000 0.287 4167 K C -0.059 176.464 176.600 -0.128 0.000 1.089 4167 K CA -0.223 56.090 56.287 0.045 0.000 0.909 4167 K CB 0.669 33.245 32.500 0.127 0.000 1.123 4167 K HN 0.593 nan 8.250 nan 0.000 0.473 4168 Y N 1.347 121.401 120.300 -0.411 0.000 2.153 4168 Y HA -0.015 4.534 4.550 -0.000 0.000 0.289 4168 Y C 0.580 176.186 175.900 -0.490 0.000 1.119 4168 Y CA 0.706 58.461 58.100 -0.574 0.000 1.116 4168 Y CB 0.290 38.148 38.460 -1.002 0.000 1.004 4168 Y HN 0.377 nan 8.280 nan 0.000 0.501 4169 F N 1.345 121.289 119.950 -0.011 0.000 2.308 4169 F HA 0.494 5.021 4.527 -0.000 0.000 0.370 4169 F C -0.456 175.297 175.800 -0.079 0.000 1.100 4169 F CA -0.906 57.041 58.000 -0.089 0.000 1.108 4169 F CB 0.693 39.625 39.000 -0.114 0.000 1.293 4169 F HN -0.310 nan 8.300 nan 0.000 0.478 4170 V N 0.658 120.626 119.914 0.090 0.000 3.216 4170 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 4170 V C -2.542 173.551 176.094 -0.001 0.000 1.286 4170 V CA -2.269 60.070 62.300 0.064 0.000 1.048 4170 V CB 1.779 33.665 31.823 0.105 0.000 1.081 4170 V HN 0.131 nan 8.190 nan 0.000 0.442 4171 P HA -0.215 nan 4.420 nan 0.000 0.217 4171 P C 0.851 178.125 177.300 -0.044 0.000 1.158 4171 P CA 2.403 65.474 63.100 -0.048 0.000 0.887 4171 P CB -0.037 31.651 31.700 -0.019 0.000 0.792 4172 D N -1.321 119.071 120.400 -0.013 0.000 2.378 4172 D HA -0.065 4.575 4.640 -0.000 0.000 0.227 4172 D C 1.610 177.896 176.300 -0.024 0.000 1.012 4172 D CA 0.424 54.415 54.000 -0.015 0.000 0.905 4172 D CB -0.799 40.001 40.800 0.001 0.000 0.895 4172 D HN 0.183 nan 8.370 nan 0.000 0.532 4173 V N -0.481 119.415 119.914 -0.030 0.000 3.151 4173 V HA 0.339 4.458 4.120 -0.000 0.000 0.241 4173 V C 0.348 176.419 176.094 -0.038 0.000 1.173 4173 V CA 0.708 62.990 62.300 -0.031 0.000 1.154 4173 V CB 0.236 32.042 31.823 -0.030 0.000 0.898 4173 V HN 0.362 nan 8.190 nan 0.000 0.473 4174 L N -1.942 119.236 121.223 -0.075 0.000 3.041 4174 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 4174 L C -1.427 175.283 176.870 -0.268 0.000 1.051 4174 L CA -0.979 53.774 54.840 -0.144 0.000 0.957 4174 L CB 1.719 43.693 42.059 -0.141 0.000 1.538 4174 L HN -0.021 nan 8.230 nan 0.000 0.393 4175 E N 0.742 120.691 120.200 -0.418 0.000 2.204 4175 E HA 0.653 5.003 4.350 -0.000 0.000 0.276 4175 E C -1.085 174.956 176.600 -0.930 0.000 0.974 4175 E CA -0.393 55.584 56.400 -0.704 0.000 0.815 4175 E CB 2.152 31.259 29.700 -0.988 0.000 1.119 4175 E HN 0.765 nan 8.360 nan 0.000 0.393 4176 T N -1.841 112.262 114.554 -0.752 0.000 2.843 4176 T HA 0.252 4.602 4.350 -0.000 0.000 0.302 4176 T C 0.640 175.265 174.700 -0.126 0.000 1.232 4176 T CA -0.793 61.044 62.100 -0.438 0.000 1.009 4176 T CB 0.756 69.365 68.868 -0.433 0.000 1.254 4176 T HN 0.543 nan 8.240 nan 0.000 0.504 4177 C N 0.013 119.388 119.300 0.125 0.000 2.518 4177 C HA 0.132 4.592 4.460 -0.000 0.000 0.279 4177 C C 2.500 177.496 174.990 0.010 0.000 1.279 4177 C CA 0.596 59.684 59.018 0.117 0.000 1.703 4177 C CB -0.947 26.828 27.740 0.059 0.000 2.072 4177 C HN 0.946 nan 8.230 nan 0.000 0.487 4178 Q N -1.528 118.269 119.800 -0.005 0.000 2.563 4178 Q HA 0.234 4.574 4.340 -0.000 0.000 0.236 4178 Q C 0.004 176.014 176.000 0.017 0.000 0.792 4178 Q CA -0.388 55.412 55.803 -0.005 0.000 0.960 4178 Q CB -0.094 28.629 28.738 -0.026 0.000 1.304 4178 Q HN 0.313 nan 8.270 nan 0.000 0.566 4179 L N 1.976 123.208 121.223 0.015 0.000 2.578 4179 L HA 0.016 4.356 4.340 -0.000 0.000 0.279 4179 L C -0.805 176.100 176.870 0.059 0.000 1.227 4179 L CA 1.158 56.019 54.840 0.035 0.000 0.900 4179 L CB 0.612 42.686 42.059 0.026 0.000 1.144 4179 L HN -0.052 nan 8.230 nan 0.000 0.496 4180 S N 6.205 121.976 115.700 0.119 0.000 2.672 4180 S HA 0.752 5.222 4.470 -0.000 0.000 0.291 4180 S C -0.613 174.044 174.600 0.095 0.000 1.145 4180 S CA -0.665 57.639 58.200 0.173 0.000 1.013 4180 S CB 1.343 64.702 63.200 0.266 0.000 1.017 4180 S HN 0.603 nan 8.310 nan 0.000 0.487 4181 M N 1.899 121.404 119.600 -0.158 0.000 2.593 4181 M HA 0.781 5.261 4.480 -0.000 0.000 0.290 4181 M C 0.019 175.425 176.300 -1.491 0.000 1.244 4181 M CA -0.550 54.300 55.300 -0.749 0.000 0.857 4181 M CB 2.761 35.214 32.600 -0.246 0.000 1.738 4181 M HN 0.786 nan 8.290 nan 0.000 0.461 4182 G N 0.851 108.220 108.800 -2.386 0.000 2.649 4182 G HA2 0.728 4.688 3.960 -0.000 0.000 0.290 4182 G HA3 0.728 4.688 3.960 -0.000 0.000 0.290 4182 G C -2.598 171.594 174.900 -1.180 0.000 1.426 4182 G CA -0.724 43.379 45.100 -1.661 0.000 0.794 4182 G HN 0.733 nan 8.290 nan 0.000 0.483 4183 L N 0.541 121.530 121.223 -0.390 0.000 2.376 4183 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 4183 L C -0.756 176.054 176.870 -0.099 0.000 0.987 4183 L CA -0.417 54.291 54.840 -0.219 0.000 0.828 4183 L CB 2.103 44.117 42.059 -0.075 0.000 1.249 4183 L HN 0.528 nan 8.230 nan 0.000 0.409 4184 T N 3.644 117.997 114.554 -0.336 0.000 2.792 4184 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 4184 T C -0.986 173.471 174.700 -0.405 0.000 0.990 4184 T CA -0.336 61.542 62.100 -0.369 0.000 0.960 4184 T CB 1.540 70.049 68.868 -0.598 0.000 0.939 4184 T HN 0.603 nan 8.240 nan 0.000 0.439 4185 E N 3.283 123.364 120.200 -0.199 0.000 2.199 4185 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 4185 E C -0.850 175.666 176.600 -0.140 0.000 0.882 4185 E CA -0.644 55.647 56.400 -0.180 0.000 0.759 4185 E CB 0.934 30.566 29.700 -0.114 0.000 1.148 4185 E HN 0.505 nan 8.360 nan 0.000 0.412 4186 L N 3.201 124.301 121.223 -0.205 0.000 2.331 4186 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 4186 L C 0.319 177.120 176.870 -0.115 0.000 1.106 4186 L CA -0.578 54.159 54.840 -0.172 0.000 0.824 4186 L CB 1.136 42.996 42.059 -0.331 0.000 1.142 4186 L HN 0.635 nan 8.230 nan 0.000 0.443 4187 A N 6.139 128.925 122.820 -0.058 0.000 2.492 4187 A HA 0.375 4.695 4.320 -0.000 0.000 0.254 4187 A C -2.169 175.397 177.584 -0.030 0.000 1.091 4187 A CA -1.165 50.852 52.037 -0.034 0.000 0.768 4187 A CB -0.477 18.516 19.000 -0.013 0.000 1.028 4187 A HN 0.464 nan 8.150 nan 0.000 0.498 4188 P HA 0.044 nan 4.420 nan 0.000 0.264 4188 P C 1.196 178.495 177.300 -0.002 0.000 1.156 4188 P CA 2.306 65.397 63.100 -0.014 0.000 0.756 4188 P CB 0.372 32.068 31.700 -0.007 0.000 0.764 4189 G N 1.666 110.470 108.800 0.005 0.000 2.234 4189 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 4189 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 4189 G C 0.180 175.099 174.900 0.031 0.000 0.997 4189 G CA -0.414 44.696 45.100 0.017 0.000 0.623 4189 G HN 0.600 nan 8.290 nan 0.000 0.514 4190 N N 0.095 118.809 118.700 0.023 0.000 2.443 4190 N HA 0.678 5.417 4.740 -0.000 0.000 0.295 4190 N C 0.667 176.200 175.510 0.039 0.000 1.076 4190 N CA -0.148 52.931 53.050 0.049 0.000 0.919 4190 N CB 1.475 39.983 38.487 0.035 0.000 1.176 4190 N HN 0.198 nan 8.380 nan 0.000 0.487 4191 L N -0.469 120.811 121.223 0.095 0.000 3.360 4191 L HA 0.381 4.721 4.340 -0.000 0.000 0.303 4191 L C -0.631 176.250 176.870 0.018 0.000 1.218 4191 L CA -0.280 54.590 54.840 0.050 0.000 1.059 4191 L CB 0.361 42.388 42.059 -0.053 0.000 1.468 4191 L HN 0.374 nan 8.230 nan 0.000 0.614 4192 W N 1.582 122.958 121.300 0.127 0.000 2.551 4192 W HA 0.313 4.973 4.660 -0.000 0.000 0.330 4192 W C 0.841 177.462 176.519 0.171 0.000 1.063 4192 W CA -0.536 56.892 57.345 0.139 0.000 1.222 4192 W CB 0.935 30.435 29.460 0.066 0.000 1.349 4192 W HN 0.013 nan 8.180 nan 0.000 0.536 4193 N N 1.020 120.006 118.700 0.477 0.000 2.380 4193 N HA 0.322 5.062 4.740 -0.000 0.000 0.255 4193 N C -0.668 175.056 175.510 0.356 0.000 1.158 4193 N CA -0.267 53.050 53.050 0.444 0.000 0.878 4193 N CB 0.352 39.169 38.487 0.549 0.000 1.138 4193 N HN 0.361 nan 8.380 nan 0.000 0.509 4204 M N -0.714 118.896 119.600 0.018 0.000 2.255 4204 M HA 0.595 5.075 4.480 -0.000 0.000 0.336 4204 M C -0.559 175.739 176.300 -0.004 0.000 1.135 4204 M CA 0.839 56.127 55.300 -0.020 0.000 1.145 4204 M CB 0.920 33.516 32.600 -0.006 0.000 1.473 4204 M HN 0.134 nan 8.290 nan 0.000 0.462 4205 E N 1.259 121.445 120.200 -0.024 0.000 2.408 4205 E HA 0.728 5.078 4.350 -0.000 0.000 0.275 4205 E C -1.606 175.082 176.600 0.147 0.000 0.935 4205 E CA -1.174 55.264 56.400 0.063 0.000 0.775 4205 E CB 2.654 32.377 29.700 0.039 0.000 1.277 4205 E HN 0.592 nan 8.360 nan 0.000 0.455 4206 V N 1.833 121.866 119.914 0.199 0.000 2.588 4206 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 4206 V C -1.434 174.816 176.094 0.260 0.000 1.042 4206 V CA -0.832 61.594 62.300 0.211 0.000 0.877 4206 V CB 0.956 32.863 31.823 0.139 0.000 0.996 4206 V HN 0.556 nan 8.190 nan 0.000 0.425 4207 Y N 3.895 124.186 120.300 -0.016 0.000 2.364 4207 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 4207 Y C -0.542 175.245 175.900 -0.189 0.000 0.975 4207 Y CA -1.292 56.729 58.100 -0.131 0.000 1.089 4207 Y CB 1.961 40.203 38.460 -0.363 0.000 1.192 4207 Y HN 0.654 nan 8.280 nan 0.000 0.454 4208 F N 4.911 124.680 119.950 -0.301 0.000 2.445 4208 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 4208 F C -1.769 173.935 175.800 -0.161 0.000 1.125 4208 F CA -1.005 56.783 58.000 -0.354 0.000 0.983 4208 F CB 0.497 38.925 39.000 -0.953 0.000 1.198 4208 F HN 0.369 nan 8.300 nan 0.000 0.436 4209 Y N 7.206 127.223 120.300 -0.471 0.000 2.323 4209 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 4209 Y C -0.274 175.328 175.900 -0.498 0.000 1.092 4209 Y CA -0.588 57.307 58.100 -0.342 0.000 1.150 4209 Y CB 0.949 39.260 38.460 -0.248 0.000 1.200 4209 Y HN 0.598 nan 8.280 nan 0.000 0.472 4210 F N -1.180 118.598 119.950 -0.287 0.000 3.129 4210 F HA 0.483 5.010 4.527 -0.000 0.000 0.326 4210 F C 0.184 175.995 175.800 0.018 0.000 1.202 4210 F CA -1.870 56.012 58.000 -0.198 0.000 0.929 4210 F CB 0.432 39.284 39.000 -0.246 0.000 1.473 4210 F HN 0.288 nan 8.300 nan 0.000 0.512 4211 N N 0.605 119.425 118.700 0.200 0.000 2.708 4211 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 4211 N C -1.118 174.415 175.510 0.037 0.000 1.097 4211 N CA 1.325 54.431 53.050 0.094 0.000 0.710 4211 N CB -0.854 37.580 38.487 -0.089 0.000 1.032 4211 N HN 0.828 nan 8.380 nan 0.000 0.551 4212 M N -2.037 117.600 119.600 0.062 0.000 2.530 4212 M HA 0.512 4.992 4.480 -0.000 0.000 0.307 4212 M C -0.273 176.058 176.300 0.052 0.000 1.161 4212 M CA -0.968 54.361 55.300 0.048 0.000 0.903 4212 M CB 1.537 34.157 32.600 0.033 0.000 1.711 4212 M HN -0.218 nan 8.290 nan 0.000 0.451 4213 D N 1.605 122.030 120.400 0.042 0.000 2.307 4213 D HA -0.026 4.614 4.640 -0.000 0.000 0.234 4213 D C 0.310 176.638 176.300 0.047 0.000 1.308 4213 D CA 0.421 54.445 54.000 0.041 0.000 0.886 4213 D CB 0.527 41.346 40.800 0.031 0.000 1.202 4213 D HN 0.576 nan 8.370 nan 0.000 0.479 4214 D N -0.764 119.663 120.400 0.046 0.000 2.289 4214 D HA -0.071 4.569 4.640 -0.000 0.000 0.207 4214 D C 1.152 177.488 176.300 0.059 0.000 0.966 4214 D CA 0.555 54.586 54.000 0.051 0.000 0.868 4214 D CB -0.102 40.719 40.800 0.036 0.000 0.943 4214 D HN 0.440 nan 8.370 nan 0.000 0.514 4215 D N 0.613 121.040 120.400 0.047 0.000 2.305 4215 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 4215 D C 1.032 177.362 176.300 0.051 0.000 0.974 4215 D CA 0.064 54.094 54.000 0.049 0.000 0.871 4215 D CB -0.494 40.325 40.800 0.031 0.000 0.947 4215 D HN 0.036 nan 8.370 nan 0.000 0.516 4216 A N 0.047 122.884 122.820 0.029 0.000 2.387 4216 A HA 0.523 4.842 4.320 -0.000 0.000 0.251 4216 A C 0.740 178.268 177.584 -0.092 0.000 1.113 4216 A CA 0.228 52.253 52.037 -0.020 0.000 0.794 4216 A CB -0.032 18.957 19.000 -0.018 0.000 1.069 4216 A HN 0.889 nan 8.150 nan 0.000 0.506 4217 C N -2.836 116.330 119.300 -0.223 0.000 3.216 4217 C HA 0.681 5.141 4.460 -0.000 0.000 0.346 4217 C C -1.220 173.445 174.990 -0.541 0.000 1.384 4217 C CA -0.579 58.147 59.018 -0.485 0.000 1.208 4217 C CB 0.488 27.798 27.740 -0.717 0.000 1.483 4217 C HN 1.039 nan 8.230 nan 0.000 0.453 4218 V N 1.051 120.507 119.914 -0.763 0.000 2.638 4218 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 4218 V C -1.053 174.560 176.094 -0.802 0.000 1.052 4218 V CA -0.107 61.703 62.300 -0.818 0.000 0.885 4218 V CB 1.763 32.816 31.823 -1.284 0.000 0.999 4218 V HN 0.749 nan 8.190 nan 0.000 0.424 4219 F N 3.948 123.576 119.950 -0.537 0.000 2.368 4219 F HA 0.350 4.877 4.527 -0.000 0.000 0.362 4219 F C 0.682 176.276 175.800 -0.343 0.000 1.137 4219 F CA -0.167 57.584 58.000 -0.416 0.000 1.161 4219 F CB 0.233 38.948 39.000 -0.475 0.000 1.265 4219 F HN 0.501 nan 8.300 nan 0.000 0.530 4220 H N 5.748 124.671 119.070 -0.246 0.000 2.723 4220 H HA 0.254 4.810 4.556 -0.000 0.000 0.294 4220 H C -0.421 174.882 175.328 -0.043 0.000 1.079 4220 H CA -0.635 55.309 56.048 -0.174 0.000 1.411 4220 H CB 0.804 30.469 29.762 -0.162 0.000 1.439 4220 H HN 0.335 nan 8.280 nan 0.000 0.474 4221 M N 7.029 126.376 119.600 -0.422 0.000 2.185 4221 M HA 0.208 4.688 4.480 -0.000 0.000 0.357 4221 M C 0.316 176.465 176.300 -0.252 0.000 1.260 4221 M CA -0.063 55.117 55.300 -0.199 0.000 1.124 4221 M CB 0.479 33.015 32.600 -0.107 0.000 1.600 4221 M HN 0.701 nan 8.290 nan 0.000 0.467 4222 M N 0.657 120.205 119.600 -0.087 0.000 3.079 4222 M HA 0.970 5.450 4.480 -0.000 0.000 0.277 4222 M C -0.068 176.221 176.300 -0.018 0.000 1.317 4222 M CA -0.399 54.849 55.300 -0.088 0.000 0.793 4222 M CB 2.135 34.657 32.600 -0.130 0.000 1.690 4222 M HN 0.762 nan 8.290 nan 0.000 0.451 4223 G N 0.531 109.358 108.800 0.044 0.000 2.661 4223 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.685 4223 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.685 4223 G C -1.529 173.534 174.900 0.273 0.000 1.298 4223 G CA -0.670 44.586 45.100 0.259 0.000 0.855 4223 G HN 1.036 nan 8.290 nan 0.000 0.560 4224 Q N 1.282 121.258 119.800 0.294 0.000 2.432 4224 Q HA 0.232 4.572 4.340 -0.000 0.000 0.264 4224 Q C -0.977 175.079 176.000 0.093 0.000 1.035 4224 Q CA -0.790 55.135 55.803 0.202 0.000 0.908 4224 Q CB 0.971 29.769 28.738 0.100 0.000 1.280 4224 Q HN 0.443 nan 8.270 nan 0.000 0.455 4225 P HA -0.256 nan 4.420 nan 0.000 0.219 4225 P C 0.459 177.767 177.300 0.013 0.000 1.144 4225 P CA 1.540 64.650 63.100 0.017 0.000 0.806 4225 P CB 0.383 32.085 31.700 0.003 0.000 0.771 4226 Q N -1.048 118.765 119.800 0.020 0.000 2.392 4226 Q HA 0.079 4.419 4.340 -0.000 0.000 0.219 4226 Q C 0.811 176.820 176.000 0.015 0.000 0.895 4226 Q CA 0.733 56.543 55.803 0.012 0.000 0.929 4226 Q CB 0.361 29.103 28.738 0.007 0.000 1.077 4226 Q HN 0.337 nan 8.270 nan 0.000 0.532 4227 E N 2.113 122.328 120.200 0.025 0.000 3.312 4227 E HA 0.116 4.466 4.350 -0.000 0.000 0.215 4227 E C -0.415 176.209 176.600 0.039 0.000 1.160 4227 E CA -0.109 56.305 56.400 0.024 0.000 1.267 4227 E CB 0.560 30.268 29.700 0.014 0.000 1.361 4227 E HN 0.189 nan 8.360 nan 0.000 0.433 4228 T N -0.561 114.012 114.554 0.032 0.000 2.907 4228 T HA 0.469 4.819 4.350 -0.000 0.000 0.298 4228 T C 0.478 175.191 174.700 0.021 0.000 1.017 4228 T CA -0.663 61.457 62.100 0.033 0.000 1.118 4228 T CB 1.606 70.492 68.868 0.029 0.000 0.948 4228 T HN -0.004 nan 8.240 nan 0.000 0.531 4229 R N 1.321 121.827 120.500 0.010 0.000 2.930 4229 R HA 0.551 4.891 4.340 -0.000 0.000 0.257 4229 R C -0.712 175.587 176.300 -0.001 0.000 1.107 4229 R CA -0.829 55.242 56.100 -0.049 0.000 0.999 4229 R CB 1.297 31.563 30.300 -0.057 0.000 1.209 4229 R HN 1.049 nan 8.270 nan 0.000 0.486 4230 H N -2.009 117.091 119.070 0.050 0.000 2.865 4230 H HA 0.680 5.236 4.556 -0.000 0.000 0.372 4230 H C -0.824 174.530 175.328 0.043 0.000 1.173 4230 H CA -0.861 55.220 56.048 0.054 0.000 1.147 4230 H CB 1.323 31.160 29.762 0.125 0.000 1.805 4230 H HN 0.415 nan 8.280 nan 0.000 0.553 4231 I N 2.319 123.018 120.570 0.215 0.000 2.447 4231 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 4231 I C -0.591 175.495 176.117 -0.052 0.000 1.023 4231 I CA -1.308 60.054 61.300 0.103 0.000 1.083 4231 I CB 2.144 40.188 38.000 0.073 0.000 1.245 4231 I HN 0.411 nan 8.210 nan 0.000 0.434 4232 V N 7.278 127.103 119.914 -0.149 0.000 2.479 4232 V HA 0.238 4.358 4.120 -0.000 0.000 0.281 4232 V C 0.318 176.165 176.094 -0.412 0.000 1.031 4232 V CA 0.254 62.245 62.300 -0.515 0.000 1.038 4232 V CB 0.535 32.060 31.823 -0.496 0.000 0.981 4232 V HN 0.640 nan 8.190 nan 0.000 0.478 4233 M N 4.706 123.956 119.600 -0.583 0.000 2.393 4233 M HA 0.526 5.005 4.480 -0.000 0.000 0.316 4233 M C -0.803 175.149 176.300 -0.579 0.000 1.087 4233 M CA -0.512 54.532 55.300 -0.427 0.000 0.937 4233 M CB 2.098 34.502 32.600 -0.326 0.000 1.668 4233 M HN 0.693 nan 8.290 nan 0.000 0.438 4234 H N 0.015 118.980 119.070 -0.174 0.000 2.570 4234 H HA 0.337 4.893 4.556 -0.000 0.000 0.342 4234 H C -0.320 174.961 175.328 -0.080 0.000 1.245 4234 H CA -0.585 55.384 56.048 -0.133 0.000 1.318 4234 H CB 0.604 30.316 29.762 -0.083 0.000 1.694 4234 H HN 0.550 nan 8.280 nan 0.000 0.592 4235 N N 1.176 119.930 118.700 0.090 0.000 2.293 4235 N HA -0.117 4.623 4.740 -0.000 0.000 0.253 4235 N C -0.750 174.825 175.510 0.107 0.000 1.248 4235 N CA 0.579 53.675 53.050 0.077 0.000 0.845 4235 N CB 0.058 38.607 38.487 0.102 0.000 1.073 4235 N HN 0.693 nan 8.380 nan 0.000 0.464 4236 E N -0.234 120.007 120.200 0.067 0.000 2.271 4236 E HA -0.287 4.062 4.350 -0.000 0.000 0.223 4236 E C -1.013 175.722 176.600 0.226 0.000 1.223 4236 E CA 0.621 57.112 56.400 0.152 0.000 0.704 4236 E CB -0.904 29.021 29.700 0.375 0.000 1.194 4236 E HN 0.646 nan 8.360 nan 0.000 0.375 4237 Q N -0.844 119.032 119.800 0.127 0.000 2.495 4237 Q HA 0.853 5.193 4.340 -0.000 0.000 0.287 4237 Q C -0.861 175.281 176.000 0.237 0.000 1.078 4237 Q CA -0.590 55.321 55.803 0.180 0.000 0.793 4237 Q CB 2.455 31.260 28.738 0.111 0.000 1.459 4237 Q HN 0.180 nan 8.270 nan 0.000 0.422 4238 A N 0.513 123.456 122.820 0.205 0.000 2.479 4238 A HA 0.878 5.198 4.320 -0.000 0.000 0.296 4238 A C -1.137 176.500 177.584 0.089 0.000 1.121 4238 A CA -0.642 51.504 52.037 0.182 0.000 0.743 4238 A CB 1.632 20.774 19.000 0.237 0.000 1.323 4238 A HN 0.452 nan 8.150 nan 0.000 0.415 4239 V N -0.473 119.465 119.914 0.038 0.000 2.760 4239 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 4239 V C -0.740 175.372 176.094 0.031 0.000 1.077 4239 V CA -0.857 61.434 62.300 -0.016 0.000 0.910 4239 V CB 1.552 33.213 31.823 -0.271 0.000 1.008 4239 V HN 0.647 nan 8.190 nan 0.000 0.424 4240 I N 2.892 123.529 120.570 0.111 0.000 2.352 4240 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 4240 I C 0.618 176.785 176.117 0.083 0.000 1.036 4240 I CA 0.422 61.799 61.300 0.128 0.000 1.336 4240 I CB 1.219 39.334 38.000 0.192 0.000 1.407 4240 I HN 0.875 nan 8.210 nan 0.000 0.497 4241 S N 9.365 125.063 115.700 -0.004 0.000 2.488 4241 S HA 0.445 4.915 4.470 -0.000 0.000 0.310 4241 S C -2.241 172.250 174.600 -0.181 0.000 1.093 4241 S CA -1.443 56.687 58.200 -0.117 0.000 1.129 4241 S CB 0.480 63.623 63.200 -0.096 0.000 0.989 4241 S HN 0.376 nan 8.310 nan 0.000 0.479 4242 P HA 0.081 nan 4.420 nan 0.000 0.270 4242 P C 0.749 177.754 177.300 -0.491 0.000 1.227 4242 P CA -0.081 62.744 63.100 -0.458 0.000 0.788 4242 P CB 0.500 31.729 31.700 -0.785 0.000 0.926 4243 S N 0.990 116.507 115.700 -0.306 0.000 2.372 4243 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 4243 S C 1.565 176.129 174.600 -0.060 0.000 1.044 4243 S CA 1.676 59.815 58.200 -0.102 0.000 1.050 4243 S CB -0.844 62.374 63.200 0.030 0.000 0.901 4243 S HN 0.722 nan 8.310 nan 0.000 0.447 4244 W N 1.718 123.057 121.300 0.065 0.000 3.077 4244 W HA 0.454 5.114 4.660 -0.000 0.000 0.245 4244 W C 0.644 177.181 176.519 0.030 0.000 1.316 4244 W CA 0.002 57.369 57.345 0.037 0.000 1.537 4244 W CB -0.681 28.785 29.460 0.010 0.000 1.131 4244 W HN 0.212 nan 8.180 nan 0.000 0.695 4245 S N 0.930 116.509 115.700 -0.202 0.000 2.690 4245 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 4245 S C -0.012 174.560 174.600 -0.047 0.000 1.138 4245 S CA -0.667 57.458 58.200 -0.124 0.000 1.013 4245 S CB 1.198 64.083 63.200 -0.525 0.000 1.053 4245 S HN -0.003 nan 8.310 nan 0.000 0.539 4246 I N 2.754 123.266 120.570 -0.097 0.000 2.783 4246 I HA 0.372 4.542 4.170 -0.000 0.000 0.312 4246 I C 0.137 176.088 176.117 -0.278 0.000 0.988 4246 I CA -0.452 60.668 61.300 -0.300 0.000 1.182 4246 I CB 0.922 38.806 38.000 -0.194 0.000 1.368 4246 I HN 0.789 nan 8.210 nan 0.000 0.511 4247 H N 0.841 119.808 119.070 -0.172 0.000 2.616 4247 H HA 0.460 5.016 4.556 -0.000 0.000 0.229 4247 H C -0.609 174.485 175.328 -0.389 0.000 1.418 4247 H CA -0.394 55.442 56.048 -0.353 0.000 1.248 4247 H CB 0.043 29.610 29.762 -0.324 0.000 1.822 4247 H HN 0.299 nan 8.280 nan 0.000 0.522 4248 S N 0.521 116.043 115.700 -0.297 0.000 2.687 4248 S HA 0.771 5.240 4.470 -0.000 0.000 0.283 4248 S C 0.752 175.202 174.600 -0.251 0.000 1.170 4248 S CA -0.324 57.813 58.200 -0.105 0.000 1.008 4248 S CB 1.993 65.239 63.200 0.078 0.000 1.026 4248 S HN 0.731 nan 8.310 nan 0.000 0.541 4249 G N 0.082 108.840 108.800 -0.070 0.000 2.746 4249 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 4249 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 4249 G C -1.644 173.047 174.900 -0.349 0.000 1.426 4249 G CA -0.530 44.429 45.100 -0.234 0.000 0.989 4249 G HN 0.635 nan 8.290 nan 0.000 0.520 4250 V N 0.465 120.012 119.914 -0.612 0.000 2.540 4250 V HA 0.911 5.031 4.120 -0.000 0.000 0.302 4250 V C 0.692 176.491 176.094 -0.492 0.000 1.035 4250 V CA -0.433 61.341 62.300 -0.877 0.000 0.873 4250 V CB 1.499 32.505 31.823 -1.362 0.000 0.992 4250 V HN 1.090 nan 8.190 nan 0.000 0.428 4251 G N 1.351 109.969 108.800 -0.303 0.000 2.454 4251 G HA2 0.502 4.462 3.960 -0.000 0.000 0.329 4251 G HA3 0.502 4.462 3.960 -0.000 0.000 0.329 4251 G C 0.548 175.389 174.900 -0.099 0.000 1.177 4251 G CA -0.112 44.867 45.100 -0.201 0.000 0.951 4251 G HN 0.636 nan 8.290 nan 0.000 0.485 4252 T N 0.102 114.613 114.554 -0.072 0.000 2.951 4252 T HA 0.081 4.431 4.350 -0.000 0.000 0.268 4252 T C 0.837 175.532 174.700 -0.009 0.000 1.073 4252 T CA 1.148 63.230 62.100 -0.031 0.000 1.134 4252 T CB -0.126 68.729 68.868 -0.021 0.000 0.884 4252 T HN 0.429 nan 8.240 nan 0.000 0.479 4253 K N -0.656 119.754 120.400 0.017 0.000 2.466 4253 K HA 0.695 5.014 4.320 -0.000 0.000 0.277 4253 K C -0.995 175.672 176.600 0.112 0.000 1.039 4253 K CA -1.020 55.293 56.287 0.043 0.000 0.904 4253 K CB 1.634 34.153 32.500 0.030 0.000 1.506 4253 K HN 0.044 nan 8.250 nan 0.000 0.441 4254 A N 0.579 123.437 122.820 0.065 0.000 2.466 4254 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 4254 A C -0.844 176.798 177.584 0.098 0.000 1.074 4254 A CA 0.626 52.675 52.037 0.020 0.000 0.774 4254 A CB -0.446 18.533 19.000 -0.034 0.000 1.015 4254 A HN 0.654 nan 8.150 nan 0.000 0.498 4255 Y N -1.716 118.573 120.300 -0.018 0.000 2.689 4255 Y HA 0.729 5.278 4.550 -0.000 0.000 0.333 4255 Y C -0.432 175.448 175.900 -0.033 0.000 1.208 4255 Y CA -0.477 57.597 58.100 -0.043 0.000 1.055 4255 Y CB 0.815 39.262 38.460 -0.023 0.000 1.304 4255 Y HN 0.921 nan 8.280 nan 0.000 0.455 4256 T N 0.860 115.365 114.554 -0.081 0.000 2.906 4256 T HA 0.844 5.194 4.350 -0.000 0.000 0.295 4256 T C -1.526 173.015 174.700 -0.265 0.000 1.075 4256 T CA -0.547 61.377 62.100 -0.294 0.000 1.005 4256 T CB 1.506 70.060 68.868 -0.523 0.000 1.136 4256 T HN 1.213 nan 8.240 nan 0.000 0.498 4257 F N 1.275 121.098 119.950 -0.213 0.000 2.686 4257 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 4257 F C -1.825 174.024 175.800 0.082 0.000 1.128 4257 F CA -1.603 56.343 58.000 -0.090 0.000 0.946 4257 F CB 1.033 39.950 39.000 -0.139 0.000 1.336 4257 F HN 0.411 nan 8.300 nan 0.000 0.457 4258 I N 2.999 123.705 120.570 0.227 0.000 2.412 4258 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 4258 I C -0.836 175.256 176.117 -0.041 0.000 0.987 4258 I CA -0.940 60.325 61.300 -0.060 0.000 1.180 4258 I CB 1.335 39.284 38.000 -0.086 0.000 1.340 4258 I HN 0.875 nan 8.210 nan 0.000 0.455 4259 W N 4.220 125.439 121.300 -0.134 0.000 2.761 4259 W HA 0.837 5.497 4.660 -0.000 0.000 0.340 4259 W C -0.644 175.795 176.519 -0.134 0.000 1.072 4259 W CA -1.423 55.766 57.345 -0.259 0.000 1.215 4259 W CB 1.573 30.811 29.460 -0.370 0.000 1.420 4259 W HN 0.603 nan 8.180 nan 0.000 0.519 4260 G N 2.392 111.289 108.800 0.162 0.000 2.667 4260 G HA2 0.794 4.754 3.960 -0.000 0.000 0.298 4260 G HA3 0.794 4.754 3.960 -0.000 0.000 0.298 4260 G C -1.317 173.710 174.900 0.213 0.000 1.377 4260 G CA -1.243 43.936 45.100 0.132 0.000 0.964 4260 G HN 0.690 nan 8.290 nan 0.000 0.493 4261 M N -0.033 119.692 119.600 0.208 0.000 2.682 4261 M HA 0.827 5.306 4.480 -0.000 0.000 0.272 4261 M C -1.078 175.296 176.300 0.123 0.000 1.232 4261 M CA -1.128 54.275 55.300 0.170 0.000 0.849 4261 M CB 2.135 34.870 32.600 0.224 0.000 1.695 4261 M HN 1.119 nan 8.290 nan 0.000 0.481 4262 V N -2.351 117.616 119.914 0.088 0.000 3.206 4262 V HA 1.076 5.196 4.120 -0.000 0.000 0.305 4262 V C -0.359 175.772 176.094 0.061 0.000 1.257 4262 V CA 0.486 62.822 62.300 0.061 0.000 1.057 4262 V CB 1.203 33.042 31.823 0.026 0.000 1.075 4262 V HN 1.536 nan 8.190 nan 0.000 0.443 4263 G N 0.512 109.342 108.800 0.051 0.000 2.294 4263 G HA2 0.169 4.129 3.960 -0.000 0.000 0.061 4263 G HA3 0.169 4.129 3.960 -0.000 0.000 0.061 4263 G C -0.020 174.910 174.900 0.051 0.000 0.835 4263 G CA 0.497 45.629 45.100 0.054 0.000 1.182 4263 G HN 0.706 nan 8.290 nan 0.000 0.449 4264 E N 0.894 121.128 120.200 0.056 0.000 2.372 4264 E HA 0.105 4.455 4.350 -0.000 0.000 0.201 4264 E C 0.916 177.546 176.600 0.049 0.000 0.938 4264 E CA 1.066 57.497 56.400 0.051 0.000 0.944 4264 E CB 0.585 30.315 29.700 0.051 0.000 0.937 4264 E HN 0.584 nan 8.360 nan 0.000 0.495 4265 N N -0.674 118.058 118.700 0.054 0.000 2.127 4265 N HA -0.047 4.693 4.740 -0.000 0.000 0.229 4265 N C -0.287 175.258 175.510 0.060 0.000 1.374 4265 N CA 0.068 53.149 53.050 0.051 0.000 0.763 4265 N CB -0.021 38.493 38.487 0.045 0.000 1.269 4265 N HN -0.138 nan 8.380 nan 0.000 0.516 4266 Q N -0.071 119.774 119.800 0.075 0.000 2.436 4266 Q HA -0.142 4.197 4.340 -0.000 0.000 0.264 4266 Q C -1.023 175.048 176.000 0.119 0.000 1.093 4266 Q CA 0.897 56.758 55.803 0.096 0.000 0.994 4266 Q CB -1.436 27.337 28.738 0.058 0.000 1.434 4266 Q HN 0.291 nan 8.270 nan 0.000 0.520 4267 V N 1.740 121.722 119.914 0.114 0.000 2.304 4267 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 4267 V C -0.025 176.155 176.094 0.144 0.000 1.036 4267 V CA -0.378 61.989 62.300 0.112 0.000 0.840 4267 V CB 0.353 32.213 31.823 0.061 0.000 1.036 4267 V HN 0.221 nan 8.190 nan 0.000 0.466 4268 F N 0.000 119.951 119.950 0.001 0.000 2.286 4268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 4268 F CA 0.000 57.958 58.000 -0.071 0.000 1.383 4268 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 4268 F HN 0.000 nan 8.300 nan 0.000 0.574