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 2zi6_1_D DATA FIRST_RESID 4020 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWX XXXXXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLXXX DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGXX DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 4020 R HA 0.000 nan 4.340 nan 0.000 0.208 4020 R C 0.000 176.269 176.300 -0.051 0.000 0.893 4020 R CA 0.000 56.076 56.100 -0.039 0.000 0.921 4020 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 4021 I N 1.934 122.471 120.570 -0.056 0.000 2.395 4021 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 4021 I C 0.026 176.072 176.117 -0.119 0.000 1.023 4021 I CA -0.648 60.607 61.300 -0.075 0.000 1.350 4021 I CB 1.189 39.157 38.000 -0.054 0.000 1.409 4021 I HN 0.024 nan 8.210 nan 0.000 0.507 4022 K N 5.866 126.166 120.400 -0.167 0.000 2.297 4022 K HA 0.262 4.582 4.320 -0.000 0.000 0.286 4022 K C -0.766 175.629 176.600 -0.340 0.000 1.053 4022 K CA -0.238 55.903 56.287 -0.243 0.000 0.940 4022 K CB 0.708 33.042 32.500 -0.276 0.000 1.019 4022 K HN 0.348 nan 8.250 nan 0.000 0.475 4023 K N 3.997 124.178 120.400 -0.365 0.000 2.307 4023 K HA 0.413 4.733 4.320 -0.000 0.000 0.263 4023 K C -0.766 175.466 176.600 -0.614 0.000 0.973 4023 K CA -0.518 55.404 56.287 -0.609 0.000 0.846 4023 K CB 1.083 33.267 32.500 -0.528 0.000 1.100 4023 K HN 0.341 nan 8.250 nan 0.000 0.438 4024 I N 1.953 122.100 120.570 -0.705 0.000 2.433 4024 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 4024 I C 0.138 176.129 176.117 -0.211 0.000 1.001 4024 I CA -0.579 60.513 61.300 -0.346 0.000 1.119 4024 I CB 1.717 39.570 38.000 -0.245 0.000 1.289 4024 I HN 0.553 nan 8.210 nan 0.000 0.438 4025 S N 7.048 122.759 115.700 0.018 0.000 2.475 4025 S HA 0.526 4.996 4.470 -0.000 0.000 0.281 4025 S C -0.502 174.225 174.600 0.213 0.000 1.198 4025 S CA -0.591 57.729 58.200 0.200 0.000 1.063 4025 S CB 0.476 63.859 63.200 0.305 0.000 0.972 4025 S HN 0.301 nan 8.310 nan 0.000 0.486 4026 I N 4.883 125.599 120.570 0.243 0.000 2.325 4026 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 4026 I C 0.720 176.967 176.117 0.216 0.000 1.019 4026 I CA -0.395 61.030 61.300 0.208 0.000 1.302 4026 I CB 0.652 38.770 38.000 0.197 0.000 1.401 4026 I HN 0.714 nan 8.210 nan 0.000 0.485 4027 E N 3.467 123.787 120.200 0.199 0.000 2.303 4027 E HA 0.865 5.215 4.350 -0.000 0.000 0.254 4027 E C 0.043 176.832 176.600 0.314 0.000 0.979 4027 E CA -0.744 55.814 56.400 0.263 0.000 0.843 4027 E CB 2.220 32.010 29.700 0.150 0.000 1.245 4027 E HN 0.727 nan 8.360 nan 0.000 0.413 4028 G N 0.749 109.798 108.800 0.415 0.000 2.362 4028 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.656 4028 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.656 4028 G C -0.608 174.331 174.900 0.064 0.000 1.376 4028 G CA -0.719 44.520 45.100 0.232 0.000 0.971 4028 G HN 0.404 nan 8.290 nan 0.000 0.636 4029 N N -1.042 117.500 118.700 -0.264 0.000 2.294 4029 N HA 0.413 5.153 4.740 -0.000 0.000 0.248 4029 N C 1.062 176.647 175.510 0.125 0.000 1.300 4029 N CA -0.541 52.454 53.050 -0.092 0.000 0.925 4029 N CB 0.189 38.566 38.487 -0.184 0.000 1.188 4029 N HN 0.571 nan 8.380 nan 0.000 0.512 4030 I N 1.197 121.875 120.570 0.181 0.000 2.668 4030 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 4030 I C 1.148 177.348 176.117 0.138 0.000 1.168 4030 I CA 0.577 62.002 61.300 0.209 0.000 1.424 4030 I CB 0.016 38.165 38.000 0.248 0.000 1.377 4030 I HN 0.741 nan 8.210 nan 0.000 0.560 4031 A N 4.585 127.482 122.820 0.129 0.000 2.829 4031 A HA -0.300 4.020 4.320 -0.000 0.000 0.267 4031 A C 1.835 179.458 177.584 0.064 0.000 1.370 4031 A CA 1.105 53.194 52.037 0.087 0.000 0.900 4031 A CB -1.850 17.197 19.000 0.078 0.000 1.044 4031 A HN 1.047 nan 8.150 nan 0.000 0.691 4032 A N -1.539 121.323 122.820 0.071 0.000 1.908 4032 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 4032 A C 2.670 180.298 177.584 0.073 0.000 1.181 4032 A CA 2.576 54.638 52.037 0.042 0.000 0.627 4032 A CB -0.499 18.512 19.000 0.018 0.000 0.818 4032 A HN 2.705 nan 8.150 nan 0.000 0.445 4033 G N -2.247 106.618 108.800 0.109 0.000 2.507 4033 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.205 4033 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.205 4033 G C 0.743 175.787 174.900 0.240 0.000 0.996 4033 G CA 0.525 45.732 45.100 0.178 0.000 0.776 4033 G HN 0.450 nan 8.290 nan 0.000 0.532 4034 K N 0.868 121.374 120.400 0.176 0.000 2.001 4034 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 4034 K C 2.600 179.312 176.600 0.187 0.000 1.050 4034 K CA 1.789 58.191 56.287 0.190 0.000 0.934 4034 K CB -0.427 32.173 32.500 0.167 0.000 0.718 4034 K HN 0.247 nan 8.250 nan 0.000 0.443 4035 S N 0.297 116.081 115.700 0.139 0.000 2.380 4035 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 4035 S C 1.938 176.606 174.600 0.114 0.000 1.043 4035 S CA 2.139 60.401 58.200 0.104 0.000 1.038 4035 S CB -0.539 62.706 63.200 0.076 0.000 0.872 4035 S HN 0.385 nan 8.310 nan 0.000 0.456 4036 T N 0.959 115.602 114.554 0.149 0.000 2.777 4036 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 4036 T C 1.353 176.225 174.700 0.285 0.000 1.040 4036 T CA 1.208 63.401 62.100 0.156 0.000 1.141 4036 T CB -0.441 68.462 68.868 0.058 0.000 0.868 4036 T HN 0.452 nan 8.240 nan 0.000 0.444 4037 F N 1.386 121.454 119.950 0.196 0.000 2.113 4037 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 4037 F C 2.338 178.080 175.800 -0.096 0.000 1.103 4037 F CA 0.363 58.416 58.000 0.088 0.000 1.248 4037 F CB -0.757 38.203 39.000 -0.067 0.000 0.999 4037 F HN -0.077 nan 8.300 nan 0.000 0.475 4038 V N 0.296 120.178 119.914 -0.052 0.000 2.970 4038 V HA -0.228 3.892 4.120 -0.000 0.000 0.260 4038 V C 1.720 177.714 176.094 -0.167 0.000 1.100 4038 V CA 1.896 64.050 62.300 -0.243 0.000 1.122 4038 V CB -0.759 31.015 31.823 -0.082 0.000 0.721 4038 V HN 0.395 nan 8.190 nan 0.000 0.483 4039 N N -0.120 118.536 118.700 -0.073 0.000 2.171 4039 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 4039 N C 1.790 177.246 175.510 -0.089 0.000 1.021 4039 N CA 1.396 54.420 53.050 -0.044 0.000 0.854 4039 N CB -0.119 38.368 38.487 -0.000 0.000 0.994 4039 N HN 0.402 nan 8.380 nan 0.000 0.426 4040 I N 1.405 121.885 120.570 -0.151 0.000 2.118 4040 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 4040 I C 2.072 177.997 176.117 -0.320 0.000 1.070 4040 I CA 1.287 62.418 61.300 -0.281 0.000 1.327 4040 I CB -0.355 37.385 38.000 -0.434 0.000 1.034 4040 I HN 0.174 nan 8.210 nan 0.000 0.405 4041 L N 0.555 121.512 121.223 -0.444 0.000 1.989 4041 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 4041 L C 2.688 179.638 176.870 0.133 0.000 1.071 4041 L CA 1.631 56.299 54.840 -0.287 0.000 0.749 4041 L CB -0.738 40.759 42.059 -0.936 0.000 0.890 4041 L HN 0.268 nan 8.230 nan 0.000 0.431 4042 K N 0.385 120.809 120.400 0.041 0.000 2.089 4042 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 4042 K C 2.145 178.816 176.600 0.118 0.000 1.048 4042 K CA 2.125 58.505 56.287 0.156 0.000 0.926 4042 K CB -0.193 32.356 32.500 0.083 0.000 0.714 4042 K HN 0.444 nan 8.250 nan 0.000 0.448 4043 Q N 0.651 120.475 119.800 0.041 0.000 2.378 4043 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 4043 Q C 1.772 177.768 176.000 -0.007 0.000 0.954 4043 Q CA 0.889 56.701 55.803 0.015 0.000 0.901 4043 Q CB -0.007 28.732 28.738 0.001 0.000 0.981 4043 Q HN 0.462 nan 8.270 nan 0.000 0.483 4044 L N 0.759 121.970 121.223 -0.020 0.000 2.492 4044 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 4044 L C 0.929 177.647 176.870 -0.254 0.000 1.132 4044 L CA 0.406 55.181 54.840 -0.107 0.000 0.850 4044 L CB 0.315 42.310 42.059 -0.106 0.000 0.966 4044 L HN 0.140 nan 8.230 nan 0.000 0.454 4045 S N -1.357 114.195 115.700 -0.247 0.000 2.570 4045 S HA 0.133 4.603 4.470 -0.000 0.000 0.286 4045 S C 0.225 174.715 174.600 -0.185 0.000 1.143 4045 S CA -0.705 57.273 58.200 -0.370 0.000 0.921 4045 S CB 1.505 64.157 63.200 -0.914 0.000 1.108 4045 S HN 0.176 nan 8.310 nan 0.000 0.456 4046 E N 1.720 121.843 120.200 -0.129 0.000 2.267 4046 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 4046 E C 0.461 177.054 176.600 -0.012 0.000 0.998 4046 E CA 1.448 57.819 56.400 -0.047 0.000 0.830 4046 E CB 0.137 29.811 29.700 -0.044 0.000 0.751 4046 E HN 0.650 nan 8.360 nan 0.000 0.491 4047 D N -0.936 119.431 120.400 -0.055 0.000 2.347 4047 D HA -0.070 4.570 4.640 -0.000 0.000 0.213 4047 D C -0.353 176.102 176.300 0.259 0.000 0.985 4047 D CA 0.410 54.437 54.000 0.045 0.000 0.879 4047 D CB 0.066 40.867 40.800 0.001 0.000 0.919 4047 D HN 0.158 nan 8.370 nan 0.000 0.526 4048 W N 2.298 123.613 121.300 0.025 0.000 2.349 4048 W HA 0.366 5.026 4.660 -0.000 0.000 0.309 4048 W C 0.639 177.213 176.519 0.091 0.000 1.083 4048 W CA -0.778 56.616 57.345 0.081 0.000 1.224 4048 W CB 0.746 30.344 29.460 0.230 0.000 1.256 4048 W HN -0.288 nan 8.180 nan 0.000 0.461 4049 E N 1.453 121.810 120.200 0.261 0.000 2.359 4049 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 4049 E C -1.062 175.668 176.600 0.216 0.000 0.920 4049 E CA -1.099 55.418 56.400 0.195 0.000 0.788 4049 E CB 2.861 32.632 29.700 0.118 0.000 1.279 4049 E HN 0.028 nan 8.360 nan 0.000 0.438 4050 V N 0.586 120.613 119.914 0.189 0.000 2.864 4050 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 4050 V C -0.583 175.612 176.094 0.168 0.000 1.073 4050 V CA -0.972 61.452 62.300 0.206 0.000 0.956 4050 V CB 2.135 34.049 31.823 0.152 0.000 1.023 4050 V HN 0.456 nan 8.190 nan 0.000 0.435 4051 V N 4.539 124.577 119.914 0.205 0.000 2.447 4051 V HA 0.673 4.793 4.120 -0.000 0.000 0.292 4051 V C -2.676 173.449 176.094 0.051 0.000 1.021 4051 V CA -1.915 60.437 62.300 0.087 0.000 0.850 4051 V CB 2.238 34.059 31.823 -0.004 0.000 1.005 4051 V HN 0.802 nan 8.190 nan 0.000 0.426 4052 P HA 0.241 nan 4.420 nan 0.000 0.285 4052 P C -0.212 177.042 177.300 -0.076 0.000 1.259 4052 P CA -0.127 62.970 63.100 -0.004 0.000 0.794 4052 P CB 1.009 32.707 31.700 -0.003 0.000 0.940 4053 E N 4.386 124.540 120.200 -0.078 0.000 2.757 4053 E HA -0.099 4.251 4.350 -0.000 0.000 0.238 4053 E C -1.288 175.131 176.600 -0.301 0.000 1.057 4053 E CA -1.027 55.274 56.400 -0.165 0.000 0.952 4053 E CB 0.126 29.759 29.700 -0.113 0.000 0.934 4053 E HN 0.307 nan 8.360 nan 0.000 0.518 4054 P HA -0.222 nan 4.420 nan 0.000 0.216 4054 P C 1.185 177.806 177.300 -1.132 0.000 1.150 4054 P CA 0.763 63.507 63.100 -0.593 0.000 0.843 4054 P CB 0.169 31.523 31.700 -0.577 0.000 0.787 4055 V N -0.005 119.185 119.914 -1.206 0.000 2.453 4055 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 4055 V C 2.428 178.241 176.094 -0.467 0.000 1.068 4055 V CA 2.251 63.851 62.300 -1.166 0.000 1.070 4055 V CB -1.767 29.726 31.823 -0.551 0.000 0.664 4055 V HN 0.149 nan 8.190 nan 0.000 0.461 4056 A N 0.130 122.766 122.820 -0.306 0.000 1.930 4056 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 4056 A C 2.517 180.091 177.584 -0.016 0.000 1.176 4056 A CA 1.752 53.738 52.037 -0.084 0.000 0.632 4056 A CB -0.563 18.407 19.000 -0.050 0.000 0.819 4056 A HN 0.516 nan 8.150 nan 0.000 0.445 4057 R N -1.216 119.251 120.500 -0.054 0.000 2.189 4057 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 4057 R C 0.917 177.348 176.300 0.218 0.000 1.074 4057 R CA 0.910 57.050 56.100 0.067 0.000 0.991 4057 R CB -1.155 29.182 30.300 0.061 0.000 0.883 4057 R HN 0.674 nan 8.270 nan 0.000 0.457 4078 G N 0.511 108.881 108.800 -0.717 0.000 2.459 4078 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 4078 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 4078 G C 1.373 175.695 174.900 -0.963 0.000 1.183 4078 G CA 1.887 45.880 45.100 -1.844 0.000 0.776 4078 G HN 0.406 nan 8.290 nan 0.000 0.552 4079 G N 0.710 109.205 108.800 -0.507 0.000 2.418 4079 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 4079 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 4079 G C 1.803 176.612 174.900 -0.152 0.000 1.158 4079 G CA 1.140 46.126 45.100 -0.190 0.000 0.771 4079 G HN 0.377 nan 8.290 nan 0.000 0.545 4080 N N 0.233 118.809 118.700 -0.207 0.000 2.039 4080 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 4080 N C 2.248 177.624 175.510 -0.225 0.000 1.044 4080 N CA 1.262 54.191 53.050 -0.202 0.000 0.847 4080 N CB -0.850 37.502 38.487 -0.224 0.000 1.030 4080 N HN 0.117 nan 8.380 nan 0.000 0.422 4081 V N 1.377 121.155 119.914 -0.228 0.000 2.720 4081 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 4081 V C 2.116 178.273 176.094 0.105 0.000 1.082 4081 V CA 0.977 63.206 62.300 -0.119 0.000 1.101 4081 V CB -0.280 31.545 31.823 0.003 0.000 0.693 4081 V HN 0.201 nan 8.190 nan 0.000 0.479 4082 L N 0.579 121.882 121.223 0.134 0.000 2.068 4082 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 4082 L C 2.569 179.484 176.870 0.075 0.000 1.076 4082 L CA 2.428 57.396 54.840 0.212 0.000 0.753 4082 L CB -0.800 41.504 42.059 0.409 0.000 0.910 4082 L HN 0.606 nan 8.230 nan 0.000 0.439 4083 Q N -0.910 118.952 119.800 0.104 0.000 2.112 4083 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 4083 Q C 2.135 178.146 176.000 0.018 0.000 0.987 4083 Q CA 2.345 58.217 55.803 0.115 0.000 0.858 4083 Q CB -0.782 27.968 28.738 0.020 0.000 0.905 4083 Q HN 0.542 nan 8.270 nan 0.000 0.420 4084 M N -0.248 119.266 119.600 -0.143 0.000 2.117 4084 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 4084 M C 2.360 178.594 176.300 -0.110 0.000 1.065 4084 M CA 1.490 56.605 55.300 -0.308 0.000 1.114 4084 M CB -0.120 31.968 32.600 -0.853 0.000 1.361 4084 M HN 0.370 nan 8.290 nan 0.000 0.408 4085 M N -1.306 118.243 119.600 -0.085 0.000 2.254 4085 M HA -0.183 4.297 4.480 -0.000 0.000 0.265 4085 M C 1.825 178.064 176.300 -0.102 0.000 1.066 4085 M CA 1.593 56.846 55.300 -0.078 0.000 1.123 4085 M CB -0.137 32.255 32.600 -0.346 0.000 1.388 4085 M HN 0.227 nan 8.290 nan 0.000 0.425 4086 Y N 0.536 120.770 120.300 -0.110 0.000 2.165 4086 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 4086 Y C 2.081 177.949 175.900 -0.053 0.000 1.155 4086 Y CA 1.614 59.660 58.100 -0.091 0.000 1.164 4086 Y CB 0.049 38.468 38.460 -0.069 0.000 0.978 4086 Y HN 0.306 nan 8.280 nan 0.000 0.513 4087 E N -0.564 119.718 120.200 0.136 0.000 2.276 4087 E HA 0.005 4.354 4.350 -0.000 0.000 0.193 4087 E C 0.414 177.075 176.600 0.102 0.000 0.983 4087 E CA 0.508 56.963 56.400 0.092 0.000 0.861 4087 E CB 0.457 30.194 29.700 0.062 0.000 0.817 4087 E HN -0.016 nan 8.360 nan 0.000 0.485 4088 K N 0.459 120.952 120.400 0.154 0.000 2.803 4088 K HA 0.144 4.464 4.320 -0.000 0.000 0.229 4088 K C -2.415 174.301 176.600 0.193 0.000 1.084 4088 K CA -1.366 55.028 56.287 0.179 0.000 1.063 4088 K CB 1.215 33.864 32.500 0.249 0.000 1.254 4088 K HN -0.144 nan 8.250 nan 0.000 0.551 4089 P HA -0.146 nan 4.420 nan 0.000 0.227 4089 P C 0.821 178.148 177.300 0.046 0.000 1.161 4089 P CA 0.795 63.930 63.100 0.058 0.000 0.788 4089 P CB 0.345 32.032 31.700 -0.022 0.000 0.822 4090 E N 0.814 121.027 120.200 0.022 0.000 2.204 4090 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 4090 E C 1.979 178.552 176.600 -0.045 0.000 0.989 4090 E CA 1.014 57.411 56.400 -0.005 0.000 0.824 4090 E CB -0.499 29.193 29.700 -0.015 0.000 0.756 4090 E HN 0.091 nan 8.360 nan 0.000 0.477 4091 R N 0.245 120.699 120.500 -0.076 0.000 2.090 4091 R HA 0.013 4.353 4.340 -0.000 0.000 0.219 4091 R C 1.110 177.105 176.300 -0.508 0.000 1.100 4091 R CA 1.256 57.160 56.100 -0.327 0.000 0.991 4091 R CB -0.691 29.373 30.300 -0.393 0.000 0.893 4091 R HN 0.264 nan 8.270 nan 0.000 0.443 4092 W N -0.038 121.293 121.300 0.052 0.000 3.127 4092 W HA 0.373 5.033 4.660 -0.000 0.000 0.344 4092 W C 1.720 178.306 176.519 0.112 0.000 1.151 4092 W CA -0.196 57.197 57.345 0.080 0.000 1.765 4092 W CB 0.467 29.959 29.460 0.053 0.000 1.085 4092 W HN -0.031 nan 8.180 nan 0.000 0.596 4093 S N 0.873 116.712 115.700 0.233 0.000 2.359 4093 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 4093 S C 1.578 176.313 174.600 0.225 0.000 1.035 4093 S CA 1.591 59.906 58.200 0.191 0.000 1.018 4093 S CB -0.591 62.676 63.200 0.111 0.000 0.876 4093 S HN 0.382 nan 8.310 nan 0.000 0.448 4094 F N 2.503 122.509 119.950 0.093 0.000 2.075 4094 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 4094 F C 2.433 178.297 175.800 0.107 0.000 1.113 4094 F CA 1.824 59.866 58.000 0.070 0.000 1.218 4094 F CB -1.051 37.967 39.000 0.030 0.000 0.984 4094 F HN 0.104 nan 8.300 nan 0.000 0.472 4095 T N 0.895 115.550 114.554 0.168 0.000 2.674 4095 T HA -0.230 4.120 4.350 -0.000 0.000 0.265 4095 T C 1.700 176.465 174.700 0.110 0.000 1.039 4095 T CA 1.688 63.853 62.100 0.109 0.000 1.150 4095 T CB -0.934 68.168 68.868 0.389 0.000 0.864 4095 T HN 0.375 nan 8.240 nan 0.000 0.427 4096 F N 2.191 122.216 119.950 0.125 0.000 2.065 4096 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 4096 F C 2.590 178.445 175.800 0.091 0.000 1.112 4096 F CA 1.509 59.595 58.000 0.144 0.000 1.212 4096 F CB -0.308 38.766 39.000 0.123 0.000 0.975 4096 F HN 0.005 nan 8.300 nan 0.000 0.476 4097 Q N -0.194 119.705 119.800 0.164 0.000 2.124 4097 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 4097 Q C 2.275 178.285 176.000 0.017 0.000 0.977 4097 Q CA 2.088 57.916 55.803 0.043 0.000 0.850 4097 Q CB -1.199 27.443 28.738 -0.160 0.000 0.901 4097 Q HN 0.425 nan 8.270 nan 0.000 0.429 4098 T N 0.509 114.931 114.554 -0.219 0.000 2.708 4098 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 4098 T C 1.571 176.205 174.700 -0.110 0.000 1.037 4098 T CA 1.338 63.165 62.100 -0.455 0.000 1.146 4098 T CB -0.363 67.956 68.868 -0.916 0.000 0.865 4098 T HN 0.272 nan 8.240 nan 0.000 0.435 4099 Y N 1.775 121.968 120.300 -0.178 0.000 2.286 4099 Y HA 0.246 4.795 4.550 -0.000 0.000 0.293 4099 Y C 2.486 178.383 175.900 -0.005 0.000 1.124 4099 Y CA 0.258 58.326 58.100 -0.052 0.000 1.178 4099 Y CB -0.875 37.548 38.460 -0.061 0.000 1.010 4099 Y HN 0.167 nan 8.280 nan 0.000 0.536 4100 A N -1.028 121.663 122.820 -0.215 0.000 1.908 4100 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 4100 A C 2.531 179.981 177.584 -0.224 0.000 1.181 4100 A CA 1.818 53.620 52.037 -0.392 0.000 0.627 4100 A CB -1.688 16.942 19.000 -0.617 0.000 0.818 4100 A HN 0.646 nan 8.150 nan 0.000 0.445 4101 C N -1.217 118.087 119.300 0.007 0.000 2.476 4101 C HA 0.066 4.526 4.460 -0.000 0.000 0.278 4101 C C 2.456 177.474 174.990 0.048 0.000 1.274 4101 C CA 0.822 59.900 59.018 0.100 0.000 1.713 4101 C CB -1.474 26.487 27.740 0.368 0.000 2.039 4101 C HN 0.640 nan 8.230 nan 0.000 0.484 4102 L N 1.784 123.133 121.223 0.209 0.000 1.965 4102 L HA -0.202 4.138 4.340 -0.000 0.000 0.226 4102 L C 2.589 179.418 176.870 -0.068 0.000 1.083 4102 L CA 2.994 57.922 54.840 0.148 0.000 0.790 4102 L CB -1.182 41.035 42.059 0.263 0.000 0.898 4102 L HN 0.379 nan 8.230 nan 0.000 0.439 4103 S N -0.583 115.004 115.700 -0.187 0.000 2.389 4103 S HA -0.323 4.147 4.470 -0.000 0.000 0.231 4103 S C 1.907 176.363 174.600 -0.241 0.000 1.052 4103 S CA 2.019 60.068 58.200 -0.252 0.000 1.053 4103 S CB -0.634 62.332 63.200 -0.391 0.000 0.886 4103 S HN 0.671 nan 8.310 nan 0.000 0.456 4104 R N 1.115 121.460 120.500 -0.259 0.000 2.093 4104 R HA 0.159 4.499 4.340 -0.000 0.000 0.224 4104 R C 2.061 178.174 176.300 -0.310 0.000 1.101 4104 R CA 1.214 57.147 56.100 -0.280 0.000 0.979 4104 R CB -0.641 29.502 30.300 -0.262 0.000 0.877 4104 R HN 0.342 nan 8.270 nan 0.000 0.441 4105 I N 1.131 121.517 120.570 -0.307 0.000 2.264 4105 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 4105 I C 2.420 178.292 176.117 -0.408 0.000 1.111 4105 I CA 1.501 62.539 61.300 -0.436 0.000 1.382 4105 I CB -0.227 37.458 38.000 -0.524 0.000 1.060 4105 I HN 0.235 nan 8.210 nan 0.000 0.418 4106 R N 0.758 121.095 120.500 -0.272 0.000 2.083 4106 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 4106 R C 2.438 178.617 176.300 -0.201 0.000 1.137 4106 R CA 1.607 57.589 56.100 -0.197 0.000 0.951 4106 R CB -0.653 29.582 30.300 -0.108 0.000 0.851 4106 R HN 0.358 nan 8.270 nan 0.000 0.434 4107 A N 1.264 123.953 122.820 -0.217 0.000 1.933 4107 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 4107 A C 2.069 179.509 177.584 -0.241 0.000 1.175 4107 A CA 1.232 53.151 52.037 -0.197 0.000 0.628 4107 A CB -0.320 18.559 19.000 -0.201 0.000 0.814 4107 A HN 0.343 nan 8.150 nan 0.000 0.444 4108 Q N -0.651 118.931 119.800 -0.363 0.000 2.172 4108 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 4108 Q C 1.975 177.802 176.000 -0.288 0.000 0.964 4108 Q CA 0.996 56.514 55.803 -0.476 0.000 0.855 4108 Q CB -0.201 28.029 28.738 -0.847 0.000 0.918 4108 Q HN 0.678 nan 8.270 nan 0.000 0.444 4109 L N -0.078 120.981 121.223 -0.274 0.000 2.109 4109 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 4109 L C 2.479 179.288 176.870 -0.102 0.000 1.086 4109 L CA 0.808 55.540 54.840 -0.181 0.000 0.760 4109 L CB -0.535 41.392 42.059 -0.219 0.000 0.910 4109 L HN 0.182 nan 8.230 nan 0.000 0.437 4110 A N -0.774 121.984 122.820 -0.104 0.000 1.908 4110 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 4110 A C 2.527 180.088 177.584 -0.039 0.000 1.181 4110 A CA 2.255 54.257 52.037 -0.059 0.000 0.627 4110 A CB -0.559 18.408 19.000 -0.056 0.000 0.818 4110 A HN 0.338 nan 8.150 nan 0.000 0.445 4111 S N -0.704 114.969 115.700 -0.045 0.000 2.395 4111 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 4111 S C 1.779 176.390 174.600 0.018 0.000 1.027 4111 S CA 0.536 58.733 58.200 -0.005 0.000 0.965 4111 S CB -0.308 62.898 63.200 0.009 0.000 0.812 4111 S HN 0.492 nan 8.310 nan 0.000 0.482 4112 L N 1.523 122.756 121.223 0.017 0.000 2.129 4112 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 4112 L C 1.996 178.874 176.870 0.013 0.000 1.087 4112 L CA 1.111 55.971 54.840 0.032 0.000 0.757 4112 L CB -0.761 41.317 42.059 0.031 0.000 0.896 4112 L HN 0.320 nan 8.230 nan 0.000 0.434 4113 N N 0.334 119.035 118.700 0.002 0.000 2.053 4113 N HA -0.126 4.614 4.740 -0.000 0.000 0.187 4113 N C 1.565 177.079 175.510 0.005 0.000 1.089 4113 N CA 1.716 54.767 53.050 0.001 0.000 0.888 4113 N CB -0.784 37.701 38.487 -0.003 0.000 1.047 4113 N HN 0.187 nan 8.380 nan 0.000 0.434 4114 G N -0.476 108.327 108.800 0.005 0.000 2.625 4114 G HA2 0.028 3.988 3.960 -0.000 0.000 0.214 4114 G HA3 0.028 3.988 3.960 -0.000 0.000 0.214 4114 G C 0.578 175.485 174.900 0.013 0.000 1.132 4114 G CA 1.184 46.289 45.100 0.008 0.000 0.782 4114 G HN 0.660 nan 8.290 nan 0.000 0.538 4115 K N -0.047 120.363 120.400 0.017 0.000 2.087 4115 K HA 0.765 5.085 4.320 -0.000 0.000 0.255 4115 K C 0.652 177.266 176.600 0.022 0.000 0.988 4115 K CA -0.494 55.808 56.287 0.025 0.000 0.915 4115 K CB 0.358 32.879 32.500 0.036 0.000 1.043 4115 K HN 0.463 nan 8.250 nan 0.000 0.457 4121 K N 1.788 122.187 120.400 -0.002 0.000 2.679 4121 K HA 0.480 4.800 4.320 -0.000 0.000 0.188 4121 K C -2.776 173.849 176.600 0.041 0.000 1.055 4121 K CA -1.994 54.299 56.287 0.010 0.000 1.006 4121 K CB 1.721 34.232 32.500 0.018 0.000 1.317 4121 K HN -0.036 nan 8.250 nan 0.000 0.584 4122 P HA 0.008 nan 4.420 nan 0.000 0.267 4122 P C -0.575 176.713 177.300 -0.020 0.000 1.209 4122 P CA -0.267 62.852 63.100 0.032 0.000 0.763 4122 P CB 0.879 32.581 31.700 0.003 0.000 0.816 4123 V N 4.925 124.833 119.914 -0.010 0.000 2.448 4123 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 4123 V C -0.194 175.668 176.094 -0.386 0.000 1.025 4123 V CA -0.694 61.404 62.300 -0.337 0.000 0.859 4123 V CB 1.782 33.206 31.823 -0.665 0.000 0.988 4123 V HN 0.313 nan 8.190 nan 0.000 0.431 4124 L N 5.391 126.333 121.223 -0.468 0.000 2.298 4124 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 4124 L C -0.915 175.672 176.870 -0.473 0.000 1.013 4124 L CA 0.067 54.732 54.840 -0.293 0.000 0.824 4124 L CB 0.810 42.813 42.059 -0.093 0.000 1.221 4124 L HN 0.483 nan 8.230 nan 0.000 0.418 4125 F N 4.959 124.838 119.950 -0.119 0.000 2.410 4125 F HA 0.418 4.945 4.527 0.000 0.000 0.349 4125 F C 0.028 175.895 175.800 0.112 0.000 1.117 4125 F CA -0.225 57.694 58.000 -0.135 0.000 1.104 4125 F CB 0.696 39.598 39.000 -0.164 0.000 1.122 4125 F HN 0.248 nan 8.300 nan 0.000 0.483 4126 F N 1.766 121.800 119.950 0.140 0.000 2.411 4126 F HA 0.165 4.692 4.527 -0.000 0.000 0.350 4126 F C 0.799 176.669 175.800 0.117 0.000 1.114 4126 F CA -1.024 57.033 58.000 0.095 0.000 1.135 4126 F CB 0.891 39.935 39.000 0.073 0.000 1.120 4126 F HN 0.485 nan 8.300 nan 0.000 0.495 4127 E N 6.159 126.518 120.200 0.265 0.000 2.059 4127 E HA 0.072 4.422 4.350 -0.000 0.000 0.262 4127 E C -0.047 176.672 176.600 0.199 0.000 1.230 4127 E CA 0.124 56.639 56.400 0.191 0.000 0.951 4127 E CB 0.131 29.896 29.700 0.108 0.000 1.038 4127 E HN 0.612 nan 8.360 nan 0.000 0.425 4128 R N 0.882 121.540 120.500 0.264 0.000 3.876 4128 R HA -0.183 4.157 4.340 -0.000 0.000 0.488 4128 R C -0.774 175.707 176.300 0.302 0.000 0.241 4128 R CA 0.942 57.222 56.100 0.299 0.000 1.529 4128 R CB -1.272 29.197 30.300 0.282 0.000 1.077 4128 R HN 0.720 nan 8.270 nan 0.000 0.529 4129 S N -1.577 114.315 115.700 0.320 0.000 2.732 4129 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 4129 S C 0.963 175.620 174.600 0.094 0.000 1.159 4129 S CA -0.460 57.893 58.200 0.255 0.000 0.847 4129 S CB 1.715 65.192 63.200 0.462 0.000 1.169 4129 S HN 0.868 nan 8.310 nan 0.000 0.501 4130 V N -1.425 118.402 119.914 -0.144 0.000 3.026 4130 V HA -0.073 4.047 4.120 -0.000 0.000 0.265 4130 V C 1.527 177.540 176.094 -0.135 0.000 1.121 4130 V CA 1.222 63.392 62.300 -0.216 0.000 1.142 4130 V CB -1.909 29.626 31.823 -0.480 0.000 0.730 4130 V HN 0.837 nan 8.190 nan 0.000 0.503 4131 Y N 1.929 122.337 120.300 0.180 0.000 2.365 4131 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 4131 Y C 2.841 178.736 175.900 -0.007 0.000 1.119 4131 Y CA 0.975 59.138 58.100 0.105 0.000 1.203 4131 Y CB -0.203 38.291 38.460 0.055 0.000 1.026 4131 Y HN 0.356 nan 8.280 nan 0.000 0.549 4132 S N -0.757 115.095 115.700 0.254 0.000 2.470 4132 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 4132 S C 1.209 176.003 174.600 0.324 0.000 1.006 4132 S CA 0.830 59.166 58.200 0.226 0.000 0.934 4132 S CB -0.150 63.325 63.200 0.457 0.000 0.778 4132 S HN 0.334 nan 8.310 nan 0.000 0.517 4133 D N 1.938 122.523 120.400 0.309 0.000 2.117 4133 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 4133 D C 2.048 178.532 176.300 0.307 0.000 0.987 4133 D CA 1.126 55.327 54.000 0.335 0.000 0.829 4133 D CB -0.137 40.836 40.800 0.289 0.000 0.961 4133 D HN 0.457 nan 8.370 nan 0.000 0.460 4134 R N -1.169 119.430 120.500 0.166 0.000 2.105 4134 R HA -0.007 4.333 4.340 -0.000 0.000 0.214 4134 R C 1.678 177.882 176.300 -0.161 0.000 1.091 4134 R CA 0.577 56.681 56.100 0.007 0.000 1.007 4134 R CB -0.013 29.943 30.300 -0.574 0.000 0.912 4134 R HN 0.165 nan 8.270 nan 0.000 0.450 4135 Y N -0.555 119.697 120.300 -0.080 0.000 2.478 4135 Y HA 0.159 4.709 4.550 -0.000 0.000 0.261 4135 Y C 1.526 177.264 175.900 -0.269 0.000 1.127 4135 Y CA -0.258 57.719 58.100 -0.204 0.000 1.288 4135 Y CB 0.602 38.763 38.460 -0.497 0.000 1.084 4135 Y HN 0.059 nan 8.280 nan 0.000 0.530 4136 I N -1.754 118.720 120.570 -0.160 0.000 3.325 4136 I HA -0.055 4.115 4.170 -0.000 0.000 0.237 4136 I C 1.661 177.583 176.117 -0.324 0.000 1.068 4136 I CA 0.963 62.043 61.300 -0.367 0.000 1.511 4136 I CB -1.249 36.367 38.000 -0.639 0.000 1.409 4136 I HN 0.057 nan 8.210 nan 0.000 0.464 4137 F N 1.530 121.466 119.950 -0.024 0.000 2.128 4137 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 4137 F C 2.642 178.404 175.800 -0.063 0.000 1.100 4137 F CA 1.390 59.395 58.000 0.008 0.000 1.260 4137 F CB -0.717 38.332 39.000 0.081 0.000 1.009 4137 F HN 0.028 nan 8.300 nan 0.000 0.476 4138 A N -0.403 122.451 122.820 0.057 0.000 1.873 4138 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 4138 A C 2.329 179.648 177.584 -0.442 0.000 1.186 4138 A CA 1.833 53.775 52.037 -0.158 0.000 0.616 4138 A CB -1.328 17.550 19.000 -0.204 0.000 0.823 4138 A HN 0.347 nan 8.150 nan 0.000 0.442 4139 S N 0.846 116.202 115.700 -0.573 0.000 2.369 4139 S HA -0.324 4.146 4.470 -0.000 0.000 0.225 4139 S C 2.095 176.483 174.600 -0.353 0.000 1.043 4139 S CA 2.042 59.819 58.200 -0.707 0.000 1.074 4139 S CB -0.890 62.120 63.200 -0.316 0.000 0.962 4139 S HN 0.728 nan 8.310 nan 0.000 0.433 4140 N N 1.010 119.592 118.700 -0.197 0.000 2.094 4140 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 4140 N C 1.977 177.437 175.510 -0.083 0.000 1.023 4140 N CA 1.927 54.913 53.050 -0.106 0.000 0.857 4140 N CB -0.416 38.043 38.487 -0.047 0.000 1.013 4140 N HN 0.573 nan 8.380 nan 0.000 0.426 4141 L N -0.192 120.991 121.223 -0.066 0.000 2.201 4141 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 4141 L C 2.508 179.331 176.870 -0.079 0.000 1.105 4141 L CA 0.826 55.642 54.840 -0.041 0.000 0.775 4141 L CB -0.693 41.364 42.059 -0.004 0.000 0.913 4141 L HN 0.236 nan 8.230 nan 0.000 0.440 4142 Y N 1.552 121.649 120.300 -0.339 0.000 2.089 4142 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 4142 Y C 2.408 178.160 175.900 -0.246 0.000 1.139 4142 Y CA 1.536 59.401 58.100 -0.393 0.000 1.123 4142 Y CB -0.405 37.486 38.460 -0.949 0.000 0.980 4142 Y HN 0.164 nan 8.280 nan 0.000 0.493 4143 E N -0.429 119.502 120.200 -0.450 0.000 2.333 4143 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 4143 E C 1.814 178.270 176.600 -0.240 0.000 1.010 4143 E CA 1.235 57.407 56.400 -0.379 0.000 0.841 4143 E CB -0.338 29.240 29.700 -0.203 0.000 0.757 4143 E HN 0.501 nan 8.360 nan 0.000 0.508 4144 S N -0.178 115.417 115.700 -0.176 0.000 2.557 4144 S HA 0.058 4.528 4.470 -0.000 0.000 0.223 4144 S C 0.209 174.747 174.600 -0.104 0.000 0.969 4144 S CA -0.164 57.975 58.200 -0.101 0.000 0.927 4144 S CB 0.062 63.237 63.200 -0.042 0.000 0.806 4144 S HN 0.221 nan 8.310 nan 0.000 0.489 4145 E N 0.024 120.128 120.200 -0.160 0.000 2.791 4145 E HA -0.161 4.189 4.350 -0.000 0.000 0.271 4145 E C 0.609 177.176 176.600 -0.054 0.000 1.044 4145 E CA 0.734 57.060 56.400 -0.124 0.000 0.814 4145 E CB -2.095 27.543 29.700 -0.103 0.000 1.400 4145 E HN 0.491 nan 8.360 nan 0.000 0.423 4146 S N -0.906 114.769 115.700 -0.042 0.000 2.501 4146 S HA 0.122 4.592 4.470 -0.000 0.000 0.220 4146 S C 0.684 175.306 174.600 0.037 0.000 0.997 4146 S CA 0.481 58.678 58.200 -0.005 0.000 0.919 4146 S CB 0.239 63.435 63.200 -0.007 0.000 0.778 4146 S HN 0.218 nan 8.310 nan 0.000 0.523 4147 M N 2.610 122.258 119.600 0.079 0.000 2.393 4147 M HA 0.400 4.880 4.480 -0.000 0.000 0.316 4147 M C -0.591 175.844 176.300 0.226 0.000 1.087 4147 M CA -0.854 54.547 55.300 0.169 0.000 0.937 4147 M CB 1.707 34.462 32.600 0.259 0.000 1.668 4147 M HN 0.056 nan 8.290 nan 0.000 0.438 4148 N N 0.741 119.551 118.700 0.183 0.000 2.448 4148 N HA 0.200 4.940 4.740 -0.000 0.000 0.274 4148 N C 0.286 175.963 175.510 0.278 0.000 1.239 4148 N CA -0.464 52.693 53.050 0.180 0.000 0.982 4148 N CB 0.603 39.134 38.487 0.073 0.000 1.199 4148 N HN 0.657 nan 8.380 nan 0.000 0.576 4149 E N -1.195 119.150 120.200 0.243 0.000 2.118 4149 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 4149 E C 1.029 177.711 176.600 0.137 0.000 0.992 4149 E CA 1.901 58.449 56.400 0.247 0.000 0.804 4149 E CB -0.115 29.687 29.700 0.171 0.000 0.741 4149 E HN 0.696 nan 8.360 nan 0.000 0.458 4150 T N 0.339 114.936 114.554 0.072 0.000 2.698 4150 T HA -0.129 4.221 4.350 -0.000 0.000 0.260 4150 T C 1.491 176.181 174.700 -0.017 0.000 1.044 4150 T CA 1.319 63.420 62.100 0.001 0.000 1.149 4150 T CB -0.247 68.595 68.868 -0.043 0.000 0.864 4150 T HN 0.219 nan 8.240 nan 0.000 0.419 4151 E N 0.401 120.579 120.200 -0.036 0.000 2.065 4151 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 4151 E C 1.965 178.722 176.600 0.263 0.000 1.016 4151 E CA 1.426 57.807 56.400 -0.030 0.000 0.818 4151 E CB -0.297 29.414 29.700 0.019 0.000 0.749 4151 E HN 0.639 nan 8.360 nan 0.000 0.453 4152 W N 1.233 122.559 121.300 0.043 0.000 2.465 4152 W HA -0.129 4.531 4.660 0.000 0.000 0.268 4152 W C 1.310 177.828 176.519 -0.001 0.000 1.242 4152 W CA 1.191 58.518 57.345 -0.030 0.000 1.248 4152 W CB 0.216 29.408 29.460 -0.447 0.000 1.118 4152 W HN 0.042 nan 8.180 nan 0.000 0.587 4153 T N 1.001 115.501 114.554 -0.089 0.000 2.976 4153 T HA -0.029 4.321 4.350 -0.000 0.000 0.257 4153 T C 1.794 176.434 174.700 -0.099 0.000 1.051 4153 T CA 1.035 63.001 62.100 -0.225 0.000 1.141 4153 T CB -0.059 68.739 68.868 -0.117 0.000 0.881 4153 T HN 0.068 nan 8.240 nan 0.000 0.461 4154 I N 0.360 120.946 120.570 0.027 0.000 2.202 4154 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 4154 I C 2.248 178.529 176.117 0.272 0.000 1.091 4154 I CA 1.468 62.837 61.300 0.115 0.000 1.368 4154 I CB -0.353 37.684 38.000 0.062 0.000 1.058 4154 I HN 0.249 nan 8.210 nan 0.000 0.410 4155 Y N 1.793 122.269 120.300 0.293 0.000 2.151 4155 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 4155 Y C 2.624 178.662 175.900 0.230 0.000 1.166 4155 Y CA 1.791 60.088 58.100 0.329 0.000 1.163 4155 Y CB -0.364 38.299 38.460 0.339 0.000 0.974 4155 Y HN 0.192 nan 8.280 nan 0.000 0.511 4156 Q N -0.320 119.428 119.800 -0.087 0.000 2.050 4156 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 4156 Q C 2.233 178.178 176.000 -0.091 0.000 0.980 4156 Q CA 2.049 57.660 55.803 -0.319 0.000 0.840 4156 Q CB -0.469 27.890 28.738 -0.632 0.000 0.898 4156 Q HN 0.825 nan 8.270 nan 0.000 0.424 4157 D N -0.638 119.757 120.400 -0.009 0.000 2.213 4157 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 4157 D C 1.341 177.748 176.300 0.178 0.000 0.961 4157 D CA 0.608 54.645 54.000 0.062 0.000 0.853 4157 D CB -0.723 40.097 40.800 0.034 0.000 0.967 4157 D HN 0.380 nan 8.370 nan 0.000 0.496 4158 W N 0.814 122.122 121.300 0.013 0.000 2.315 4158 W HA -0.211 4.449 4.660 -0.000 0.000 0.323 4158 W C 2.322 178.880 176.519 0.064 0.000 1.233 4158 W CA 2.295 59.674 57.345 0.056 0.000 1.267 4158 W CB -0.563 28.918 29.460 0.034 0.000 1.160 4158 W HN 0.389 nan 8.180 nan 0.000 0.474 4159 H N 0.294 119.350 119.070 -0.024 0.000 2.252 4159 H HA -0.216 4.340 4.556 -0.000 0.000 0.292 4159 H C 1.843 177.136 175.328 -0.058 0.000 1.082 4159 H CA 2.648 58.568 56.048 -0.214 0.000 1.229 4159 H CB -0.681 28.872 29.762 -0.349 0.000 1.353 4159 H HN 0.048 nan 8.280 nan 0.000 0.488 4160 D N -0.217 120.288 120.400 0.176 0.000 2.160 4160 D HA -0.209 4.431 4.640 -0.000 0.000 0.189 4160 D C 2.053 178.384 176.300 0.053 0.000 1.003 4160 D CA 1.412 55.492 54.000 0.133 0.000 0.846 4160 D CB -0.969 39.862 40.800 0.053 0.000 0.949 4160 D HN 0.489 nan 8.370 nan 0.000 0.446 4161 W N 1.093 122.323 121.300 -0.117 0.000 2.322 4161 W HA -0.269 4.390 4.660 -0.000 0.000 0.326 4161 W C 2.608 178.988 176.519 -0.231 0.000 1.224 4161 W CA 2.406 59.660 57.345 -0.151 0.000 1.257 4161 W CB -0.764 28.614 29.460 -0.136 0.000 1.174 4161 W HN -0.013 nan 8.180 nan 0.000 0.460 4162 M N 1.185 120.699 119.600 -0.144 0.000 2.195 4162 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 4162 M C 1.143 177.243 176.300 -0.333 0.000 1.066 4162 M CA 2.440 57.504 55.300 -0.393 0.000 1.089 4162 M CB -0.795 31.326 32.600 -0.799 0.000 1.377 4162 M HN 0.127 nan 8.290 nan 0.000 0.411 4163 N N 0.126 118.646 118.700 -0.299 0.000 2.187 4163 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 4163 N C 1.261 176.747 175.510 -0.040 0.000 1.057 4163 N CA 1.340 54.315 53.050 -0.125 0.000 0.913 4163 N CB -0.483 37.912 38.487 -0.153 0.000 1.089 4163 N HN 0.469 nan 8.380 nan 0.000 0.472 4164 N N 0.188 118.908 118.700 0.035 0.000 2.181 4164 N HA -0.385 4.355 4.740 -0.000 0.000 0.165 4164 N C 1.397 176.825 175.510 -0.137 0.000 0.723 4164 N CA 1.872 54.937 53.050 0.025 0.000 0.890 4164 N CB -0.127 38.342 38.487 -0.031 0.000 0.968 4164 N HN 0.392 nan 8.380 nan 0.000 1.091 4165 Q N -0.583 118.988 119.800 -0.382 0.000 2.112 4165 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 4165 Q C 0.341 176.095 176.000 -0.409 0.000 0.987 4165 Q CA 0.950 56.448 55.803 -0.509 0.000 0.858 4165 Q CB -0.315 27.908 28.738 -0.858 0.000 0.905 4165 Q HN 0.416 nan 8.270 nan 0.000 0.420 4166 F N 2.105 121.929 119.950 -0.209 0.000 2.685 4166 F HA 0.179 4.706 4.527 0.000 0.000 0.349 4166 F C 1.397 177.139 175.800 -0.097 0.000 1.294 4166 F CA -0.298 57.609 58.000 -0.155 0.000 1.201 4166 F CB -0.599 38.294 39.000 -0.180 0.000 1.615 4166 F HN -0.069 nan 8.300 nan 0.000 0.674 4171 E N 1.718 121.913 120.200 -0.009 0.000 2.508 4171 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 4171 E C -0.538 175.983 176.600 -0.133 0.000 1.010 4171 E CA 0.323 56.614 56.400 -0.181 0.000 0.955 4171 E CB 0.550 30.031 29.700 -0.365 0.000 0.946 4171 E HN 0.199 nan 8.360 nan 0.000 0.454 4172 L N 4.328 125.511 121.223 -0.067 0.000 2.312 4172 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 4172 L C 0.886 177.805 176.870 0.082 0.000 1.070 4172 L CA -0.462 54.476 54.840 0.164 0.000 0.805 4172 L CB 1.041 43.382 42.059 0.470 0.000 1.174 4172 L HN 0.692 nan 8.230 nan 0.000 0.434 4173 D N 2.040 122.422 120.400 -0.030 0.000 2.289 4173 D HA 0.115 4.755 4.640 -0.000 0.000 0.207 4173 D C 0.753 177.041 176.300 -0.019 0.000 0.966 4173 D CA 0.618 54.582 54.000 -0.061 0.000 0.868 4173 D CB 0.900 41.599 40.800 -0.169 0.000 0.943 4173 D HN 0.734 nan 8.370 nan 0.000 0.514 4174 G N 0.133 108.956 108.800 0.038 0.000 2.340 4174 G HA2 0.412 4.372 3.960 -0.000 0.000 0.298 4174 G HA3 0.412 4.372 3.960 -0.000 0.000 0.298 4174 G C -1.796 173.240 174.900 0.227 0.000 1.498 4174 G CA -0.895 44.295 45.100 0.150 0.000 0.847 4174 G HN -0.003 nan 8.290 nan 0.000 0.594 4175 I N -0.108 120.637 120.570 0.291 0.000 2.646 4175 I HA 0.588 4.758 4.170 -0.000 0.000 0.299 4175 I C -0.338 175.827 176.117 0.081 0.000 1.036 4175 I CA -0.960 60.417 61.300 0.129 0.000 1.074 4175 I CB 2.463 40.415 38.000 -0.080 0.000 1.258 4175 I HN 0.333 nan 8.210 nan 0.000 0.430 4176 I N 4.924 125.545 120.570 0.085 0.000 2.437 4176 I HA 0.185 4.355 4.170 -0.000 0.000 0.279 4176 I C -1.182 174.963 176.117 0.046 0.000 1.028 4176 I CA -0.704 60.613 61.300 0.029 0.000 1.142 4176 I CB 0.831 38.914 38.000 0.138 0.000 1.266 4176 I HN 0.457 nan 8.210 nan 0.000 0.461 4177 Y N 7.596 127.793 120.300 -0.172 0.000 2.486 4177 Y HA 0.344 4.894 4.550 0.000 0.000 0.348 4177 Y C -0.328 175.463 175.900 -0.182 0.000 1.000 4177 Y CA -0.947 57.052 58.100 -0.167 0.000 1.253 4177 Y CB 0.512 38.850 38.460 -0.204 0.000 1.140 4177 Y HN 0.374 nan 8.280 nan 0.000 0.526 4178 L N 7.527 128.629 121.223 -0.202 0.000 2.407 4178 L HA 0.188 4.528 4.340 -0.000 0.000 0.282 4178 L C 0.165 176.631 176.870 -0.674 0.000 1.110 4178 L CA 0.062 54.656 54.840 -0.411 0.000 0.863 4178 L CB 0.417 42.330 42.059 -0.244 0.000 1.207 4178 L HN 0.609 nan 8.230 nan 0.000 0.454 4179 Q N 3.920 123.188 119.800 -0.885 0.000 2.271 4179 Q HA 0.750 5.090 4.340 -0.000 0.000 0.258 4179 Q C -1.287 174.505 176.000 -0.347 0.000 0.936 4179 Q CA -0.548 54.703 55.803 -0.921 0.000 0.909 4179 Q CB 2.099 30.256 28.738 -0.969 0.000 1.253 4179 Q HN 0.716 nan 8.270 nan 0.000 0.440 4180 A N 2.198 124.924 122.820 -0.157 0.000 2.606 4180 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 4180 A C -0.716 176.826 177.584 -0.071 0.000 1.082 4180 A CA -0.579 51.410 52.037 -0.079 0.000 0.685 4180 A CB 1.568 20.530 19.000 -0.063 0.000 1.284 4180 A HN 0.802 nan 8.150 nan 0.000 0.408 4181 T N -0.462 114.023 114.554 -0.115 0.000 2.909 4181 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 4181 T C -2.139 172.450 174.700 -0.185 0.000 1.005 4181 T CA -1.504 60.463 62.100 -0.222 0.000 1.084 4181 T CB 1.089 69.876 68.868 -0.134 0.000 0.975 4181 T HN 0.232 nan 8.240 nan 0.000 0.509 4182 P HA -0.041 nan 4.420 nan 0.000 0.220 4182 P C 1.068 178.338 177.300 -0.050 0.000 1.148 4182 P CA 0.823 63.846 63.100 -0.129 0.000 0.803 4182 P CB 0.130 31.745 31.700 -0.143 0.000 0.782 4183 E N -1.173 118.993 120.200 -0.056 0.000 2.046 4183 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 4183 E C 1.993 178.611 176.600 0.031 0.000 0.982 4183 E CA 1.458 57.850 56.400 -0.012 0.000 0.800 4183 E CB -1.414 28.269 29.700 -0.028 0.000 0.756 4183 E HN 0.165 nan 8.360 nan 0.000 0.449 4184 T N 0.094 114.659 114.554 0.019 0.000 2.746 4184 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 4184 T C 1.971 176.712 174.700 0.067 0.000 1.039 4184 T CA 1.353 63.492 62.100 0.066 0.000 1.142 4184 T CB -0.538 68.348 68.868 0.029 0.000 0.866 4184 T HN 0.290 nan 8.240 nan 0.000 0.444 4185 C N 0.912 120.232 119.300 0.034 0.000 2.432 4185 C HA 0.140 4.600 4.460 -0.000 0.000 0.282 4185 C C 2.539 177.582 174.990 0.088 0.000 1.388 4185 C CA -0.248 58.800 59.018 0.050 0.000 1.777 4185 C CB -1.460 26.305 27.740 0.040 0.000 1.882 4185 C HN 0.411 nan 8.230 nan 0.000 0.520 4186 L N 0.705 121.985 121.223 0.096 0.000 2.056 4186 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 4186 L C 2.677 179.659 176.870 0.185 0.000 1.078 4186 L CA 2.043 56.954 54.840 0.119 0.000 0.749 4186 L CB -0.915 41.192 42.059 0.080 0.000 0.901 4186 L HN 0.417 nan 8.230 nan 0.000 0.433 4187 H N -0.037 119.075 119.070 0.071 0.000 2.293 4187 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 4187 H C 2.343 177.752 175.328 0.135 0.000 1.082 4187 H CA 2.068 58.182 56.048 0.111 0.000 1.308 4187 H CB 0.006 29.806 29.762 0.064 0.000 1.375 4187 H HN 0.220 nan 8.280 nan 0.000 0.495 4188 R N -0.319 120.195 120.500 0.023 0.000 2.148 4188 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 4188 R C 2.613 178.919 176.300 0.010 0.000 1.103 4188 R CA 1.120 57.172 56.100 -0.081 0.000 0.983 4188 R CB -0.073 30.173 30.300 -0.089 0.000 0.874 4188 R HN 0.386 nan 8.270 nan 0.000 0.451 4189 I N -0.357 120.264 120.570 0.086 0.000 2.226 4189 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 4189 I C 2.147 178.337 176.117 0.121 0.000 1.100 4189 I CA 1.284 62.648 61.300 0.106 0.000 1.374 4189 I CB -0.360 37.723 38.000 0.138 0.000 1.057 4189 I HN 0.170 nan 8.210 nan 0.000 0.413 4190 Y N 2.561 122.893 120.300 0.052 0.000 2.089 4190 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 4190 Y C 2.339 178.256 175.900 0.028 0.000 1.139 4190 Y CA 1.842 59.974 58.100 0.055 0.000 1.123 4190 Y CB -0.631 37.891 38.460 0.102 0.000 0.980 4190 Y HN 0.084 nan 8.280 nan 0.000 0.493 4191 L N -0.728 120.394 121.223 -0.168 0.000 2.362 4191 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 4191 L C 2.443 179.174 176.870 -0.232 0.000 1.134 4191 L CA 1.577 56.228 54.840 -0.315 0.000 0.807 4191 L CB -0.776 41.165 42.059 -0.198 0.000 0.927 4191 L HN 0.057 nan 8.230 nan 0.000 0.447 4192 R N 1.292 121.708 120.500 -0.140 0.000 2.090 4192 R HA 0.022 4.362 4.340 -0.000 0.000 0.228 4192 R C 1.592 177.836 176.300 -0.093 0.000 1.110 4192 R CA 1.075 57.123 56.100 -0.087 0.000 0.973 4192 R CB -0.255 30.030 30.300 -0.026 0.000 0.869 4192 R HN 0.486 nan 8.270 nan 0.000 0.440 4193 G N 0.947 109.678 108.800 -0.116 0.000 2.179 4193 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 4193 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 4193 G C -0.484 174.394 174.900 -0.038 0.000 1.010 4193 G CA 0.451 45.484 45.100 -0.112 0.000 0.736 4193 G HN 0.361 nan 8.290 nan 0.000 0.513 4194 R N -0.076 120.421 120.500 -0.006 0.000 2.343 4194 R HA 0.232 4.572 4.340 -0.000 0.000 0.326 4194 R C 1.448 177.744 176.300 -0.006 0.000 1.055 4194 R CA 0.315 56.419 56.100 0.007 0.000 0.961 4194 R CB 0.053 30.375 30.300 0.038 0.000 0.978 4194 R HN 0.466 nan 8.270 nan 0.000 0.443 4195 N N 2.290 120.978 118.700 -0.020 0.000 2.223 4195 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 4195 N C 0.767 176.227 175.510 -0.082 0.000 1.016 4195 N CA 1.047 54.080 53.050 -0.029 0.000 0.863 4195 N CB 0.137 38.609 38.487 -0.025 0.000 0.983 4195 N HN 0.515 nan 8.380 nan 0.000 0.429 4196 E N 0.985 121.108 120.200 -0.128 0.000 2.172 4196 E HA -0.270 4.080 4.350 -0.000 0.000 0.213 4196 E C 1.420 177.814 176.600 -0.343 0.000 1.051 4196 E CA 1.591 57.811 56.400 -0.300 0.000 0.860 4196 E CB -0.128 29.457 29.700 -0.192 0.000 0.755 4196 E HN 0.537 nan 8.360 nan 0.000 0.462 4197 E N -0.208 119.930 120.200 -0.103 0.000 2.318 4197 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 4197 E C 1.802 178.425 176.600 0.038 0.000 0.998 4197 E CA 0.250 56.659 56.400 0.016 0.000 0.859 4197 E CB 0.064 29.825 29.700 0.102 0.000 0.812 4197 E HN 0.270 nan 8.360 nan 0.000 0.492 4198 Q N 0.289 120.104 119.800 0.025 0.000 2.368 4198 Q HA -0.078 4.262 4.340 -0.000 0.000 0.210 4198 Q C 1.726 177.750 176.000 0.040 0.000 0.982 4198 Q CA 1.126 56.965 55.803 0.061 0.000 0.884 4198 Q CB -0.451 28.328 28.738 0.069 0.000 0.933 4198 Q HN 0.249 nan 8.270 nan 0.000 0.460 4199 G N 0.522 109.325 108.800 0.005 0.000 3.440 4199 G HA2 0.271 4.231 3.960 -0.000 0.000 0.263 4199 G HA3 0.271 4.231 3.960 -0.000 0.000 0.263 4199 G C 0.242 175.171 174.900 0.048 0.000 1.236 4199 G CA -0.354 44.752 45.100 0.010 0.000 0.927 4199 G HN 0.142 nan 8.290 nan 0.000 0.530 4200 I N 2.621 123.250 120.570 0.097 0.000 2.297 4200 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 4200 I C -1.862 174.357 176.117 0.169 0.000 1.033 4200 I CA -1.920 59.479 61.300 0.164 0.000 1.253 4200 I CB 1.429 39.586 38.000 0.262 0.000 1.396 4200 I HN -0.013 nan 8.210 nan 0.000 0.476 4201 P HA -0.017 nan 4.420 nan 0.000 0.268 4201 P C 0.538 177.950 177.300 0.186 0.000 1.205 4201 P CA -0.404 62.785 63.100 0.149 0.000 0.771 4201 P CB 1.403 33.182 31.700 0.132 0.000 0.858 4202 L N 2.918 124.211 121.223 0.116 0.000 2.141 4202 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 4202 L C 2.008 178.929 176.870 0.084 0.000 1.094 4202 L CA 1.992 56.884 54.840 0.088 0.000 0.763 4202 L CB -1.102 40.985 42.059 0.048 0.000 0.908 4202 L HN 0.244 nan 8.230 nan 0.000 0.437 4203 E N -1.391 118.866 120.200 0.096 0.000 2.077 4203 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 4203 E C 1.968 178.646 176.600 0.129 0.000 0.989 4203 E CA 1.393 57.846 56.400 0.089 0.000 0.800 4203 E CB -0.527 29.220 29.700 0.077 0.000 0.746 4203 E HN 0.598 nan 8.360 nan 0.000 0.452 4204 Y N 0.920 121.246 120.300 0.044 0.000 2.114 4204 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 4204 Y C 1.787 177.729 175.900 0.071 0.000 1.165 4204 Y CA 1.645 59.778 58.100 0.055 0.000 1.148 4204 Y CB -0.445 38.057 38.460 0.070 0.000 0.972 4204 Y HN 0.030 nan 8.280 nan 0.000 0.504 4205 L N -0.023 121.188 121.223 -0.019 0.000 2.017 4205 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 4205 L C 2.319 179.153 176.870 -0.060 0.000 1.073 4205 L CA 2.061 56.841 54.840 -0.100 0.000 0.745 4205 L CB -0.642 41.423 42.059 0.010 0.000 0.894 4205 L HN 0.341 nan 8.230 nan 0.000 0.432 4206 E N -0.169 120.027 120.200 -0.006 0.000 2.338 4206 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 4206 E C 1.868 178.502 176.600 0.057 0.000 1.007 4206 E CA 0.693 57.119 56.400 0.043 0.000 0.849 4206 E CB -0.063 29.657 29.700 0.033 0.000 0.774 4206 E HN 0.429 nan 8.360 nan 0.000 0.506 4207 K N 0.534 120.929 120.400 -0.009 0.000 2.305 4207 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 4207 K C 1.984 178.550 176.600 -0.057 0.000 1.047 4207 K CA 0.202 56.481 56.287 -0.013 0.000 0.976 4207 K CB 0.201 32.704 32.500 0.006 0.000 0.765 4207 K HN 0.119 nan 8.250 nan 0.000 0.474 4208 L N -0.366 120.777 121.223 -0.133 0.000 2.072 4208 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 4208 L C 2.398 179.360 176.870 0.153 0.000 1.079 4208 L CA 1.171 55.947 54.840 -0.108 0.000 0.752 4208 L CB -0.493 41.407 42.059 -0.264 0.000 0.906 4208 L HN 0.264 nan 8.230 nan 0.000 0.436 4209 H N -0.847 118.236 119.070 0.022 0.000 2.352 4209 H HA -0.277 4.279 4.556 0.000 0.000 0.299 4209 H C 2.268 177.637 175.328 0.068 0.000 1.097 4209 H CA 2.441 58.516 56.048 0.045 0.000 1.311 4209 H CB -0.257 29.503 29.762 -0.002 0.000 1.377 4209 H HN 0.398 nan 8.280 nan 0.000 0.504 4210 Y N 0.328 120.648 120.300 0.033 0.000 2.242 4210 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 4210 Y C 2.519 178.370 175.900 -0.083 0.000 1.137 4210 Y CA 1.523 59.590 58.100 -0.055 0.000 1.181 4210 Y CB -0.814 37.653 38.460 0.011 0.000 0.989 4210 Y HN 0.279 nan 8.280 nan 0.000 0.527 4211 K N -1.075 119.300 120.400 -0.042 0.000 2.211 4211 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 4211 K C 1.618 178.178 176.600 -0.068 0.000 1.050 4211 K CA 1.556 57.798 56.287 -0.076 0.000 0.945 4211 K CB -0.268 32.151 32.500 -0.135 0.000 0.732 4211 K HN 0.814 nan 8.250 nan 0.000 0.451 4212 H N -0.354 118.632 119.070 -0.141 0.000 2.525 4212 H HA 0.082 4.638 4.556 -0.000 0.000 0.275 4212 H C 1.395 176.487 175.328 -0.394 0.000 0.984 4212 H CA 0.518 56.447 56.048 -0.197 0.000 1.264 4212 H CB 0.320 29.936 29.762 -0.243 0.000 1.432 4212 H HN 0.149 nan 8.280 nan 0.000 0.549 4213 E N 0.496 120.527 120.200 -0.282 0.000 2.152 4213 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 4213 E C 2.191 178.419 176.600 -0.620 0.000 0.983 4213 E CA 1.187 57.313 56.400 -0.457 0.000 0.818 4213 E CB -0.009 29.419 29.700 -0.453 0.000 0.758 4213 E HN 0.557 nan 8.360 nan 0.000 0.467 4214 S N 0.175 115.654 115.700 -0.368 0.000 2.387 4214 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 4214 S C 1.819 176.372 174.600 -0.077 0.000 1.026 4214 S CA 0.618 58.669 58.200 -0.248 0.000 0.972 4214 S CB -0.535 62.615 63.200 -0.084 0.000 0.814 4214 S HN 0.361 nan 8.310 nan 0.000 0.477 4215 W N 2.322 123.468 121.300 -0.256 0.000 2.418 4215 W HA 0.258 4.918 4.660 -0.000 0.000 0.319 4215 W C 1.871 178.243 176.519 -0.245 0.000 1.183 4215 W CA 0.707 57.914 57.345 -0.230 0.000 1.327 4215 W CB -0.763 28.559 29.460 -0.230 0.000 1.163 4215 W HN 0.255 nan 8.180 nan 0.000 0.479 4216 L N -0.173 120.785 121.223 -0.442 0.000 2.249 4216 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 4216 L C 2.231 178.876 176.870 -0.376 0.000 1.090 4216 L CA 0.116 54.537 54.840 -0.699 0.000 0.802 4216 L CB -0.693 40.726 42.059 -1.068 0.000 0.947 4216 L HN 0.040 nan 8.230 nan 0.000 0.453 4217 L N -0.713 120.349 121.223 -0.268 0.000 2.130 4217 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 4217 L C 2.471 179.465 176.870 0.205 0.000 1.075 4217 L CA 1.962 56.793 54.840 -0.015 0.000 0.768 4217 L CB -0.759 41.294 42.059 -0.010 0.000 0.933 4217 L HN 0.211 nan 8.230 nan 0.000 0.451 4218 H N 0.115 119.146 119.070 -0.064 0.000 2.553 4218 H HA 0.313 4.869 4.556 -0.000 0.000 0.276 4218 H C 0.210 175.518 175.328 -0.032 0.000 0.979 4218 H CA -0.005 56.021 56.048 -0.036 0.000 1.268 4218 H CB 0.213 29.964 29.762 -0.018 0.000 1.450 4218 H HN 0.127 nan 8.280 nan 0.000 0.527 4219 R N -0.235 120.310 120.500 0.075 0.000 3.407 4219 R HA -0.139 4.201 4.340 -0.000 0.000 0.277 4219 R C 0.359 176.695 176.300 0.060 0.000 1.119 4219 R CA 0.848 56.974 56.100 0.043 0.000 0.750 4219 R CB -2.897 27.411 30.300 0.013 0.000 1.258 4219 R HN 0.314 nan 8.270 nan 0.000 0.432 4220 T N 0.030 114.630 114.554 0.076 0.000 3.037 4220 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 4220 T C 0.741 175.466 174.700 0.042 0.000 1.073 4220 T CA 0.004 62.143 62.100 0.065 0.000 1.091 4220 T CB 0.128 69.049 68.868 0.088 0.000 0.935 4220 T HN 0.240 nan 8.240 nan 0.000 0.488 4221 L N 3.640 124.886 121.223 0.039 0.000 2.500 4221 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 4221 L C 0.413 177.256 176.870 -0.046 0.000 1.149 4221 L CA -0.131 54.703 54.840 -0.010 0.000 0.897 4221 L CB -0.622 41.392 42.059 -0.075 0.000 1.178 4221 L HN 0.032 nan 8.230 nan 0.000 0.473 4222 K N 3.385 123.777 120.400 -0.014 0.000 2.436 4222 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 4222 K C 0.245 176.812 176.600 -0.054 0.000 1.044 4222 K CA 0.354 56.634 56.287 -0.012 0.000 1.028 4222 K CB -0.320 32.200 32.500 0.033 0.000 0.919 4222 K HN 0.908 nan 8.250 nan 0.000 0.474 4223 T N -1.915 112.581 114.554 -0.097 0.000 2.896 4223 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 4223 T C 0.541 175.237 174.700 -0.007 0.000 1.108 4223 T CA -0.598 61.422 62.100 -0.132 0.000 1.004 4223 T CB 1.567 70.123 68.868 -0.519 0.000 1.159 4223 T HN 0.533 nan 8.240 nan 0.000 0.499 4224 N N 0.225 118.948 118.700 0.037 0.000 2.609 4224 N HA 0.031 4.771 4.740 -0.000 0.000 0.190 4224 N C -0.793 174.353 175.510 -0.607 0.000 1.157 4224 N CA 0.481 53.321 53.050 -0.351 0.000 0.918 4224 N CB -0.161 37.981 38.487 -0.576 0.000 0.978 4224 N HN 0.531 nan 8.380 nan 0.000 0.448 4225 F N -0.695 119.279 119.950 0.040 0.000 2.493 4225 F HA 0.326 4.853 4.527 0.000 0.000 0.329 4225 F C 1.225 176.990 175.800 -0.059 0.000 1.126 4225 F CA -0.711 57.312 58.000 0.038 0.000 0.937 4225 F CB 1.072 40.104 39.000 0.054 0.000 1.146 4225 F HN -0.181 nan 8.300 nan 0.000 0.442 4226 D N 2.516 123.010 120.400 0.156 0.000 2.085 4226 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 4226 D C 1.803 178.153 176.300 0.083 0.000 0.981 4226 D CA 1.800 55.856 54.000 0.093 0.000 0.834 4226 D CB -1.188 39.675 40.800 0.105 0.000 0.992 4226 D HN 0.760 nan 8.370 nan 0.000 0.457 4227 Y N 0.774 121.114 120.300 0.066 0.000 2.298 4227 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 4227 Y C 2.113 178.023 175.900 0.015 0.000 1.164 4227 Y CA 1.085 59.209 58.100 0.040 0.000 1.229 4227 Y CB -0.511 37.978 38.460 0.049 0.000 0.977 4227 Y HN 0.191 nan 8.280 nan 0.000 0.538 4228 L N 0.678 121.476 121.223 -0.708 0.000 2.189 4228 L HA -0.329 4.011 4.340 -0.000 0.000 0.214 4228 L C 2.997 179.724 176.870 -0.238 0.000 1.097 4228 L CA 1.853 56.331 54.840 -0.604 0.000 0.764 4228 L CB -1.503 40.272 42.059 -0.474 0.000 0.900 4228 L HN 0.660 nan 8.230 nan 0.000 0.436 4229 Q N 0.328 120.054 119.800 -0.124 0.000 2.050 4229 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 4229 Q C 2.188 178.173 176.000 -0.026 0.000 0.980 4229 Q CA 2.118 57.891 55.803 -0.050 0.000 0.840 4229 Q CB -0.965 27.764 28.738 -0.016 0.000 0.898 4229 Q HN 0.692 nan 8.270 nan 0.000 0.424 4230 E N -0.764 119.437 120.200 0.002 0.000 2.415 4230 E HA 0.411 4.761 4.350 -0.000 0.000 0.197 4230 E C 1.113 177.749 176.600 0.061 0.000 1.007 4230 E CA 0.399 56.822 56.400 0.039 0.000 0.890 4230 E CB -0.068 29.671 29.700 0.065 0.000 0.891 4230 E HN 0.595 nan 8.360 nan 0.000 0.496 4231 V N 3.093 123.041 119.914 0.057 0.000 2.539 4231 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 4231 V C -2.379 173.756 176.094 0.068 0.000 1.019 4231 V CA -1.148 61.206 62.300 0.091 0.000 1.160 4231 V CB 1.316 33.154 31.823 0.024 0.000 0.901 4231 V HN 0.283 nan 8.190 nan 0.000 0.481 4232 P HA 0.419 nan 4.420 nan 0.000 0.278 4232 P C -0.812 176.633 177.300 0.241 0.000 1.238 4232 P CA -0.175 63.053 63.100 0.213 0.000 0.794 4232 P CB 0.666 32.573 31.700 0.346 0.000 0.955 4233 I N 2.568 123.147 120.570 0.015 0.000 2.433 4233 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 4233 I C -0.378 175.461 176.117 -0.463 0.000 1.001 4233 I CA -1.067 60.123 61.300 -0.183 0.000 1.119 4233 I CB 1.843 39.732 38.000 -0.186 0.000 1.289 4233 I HN 0.170 nan 8.210 nan 0.000 0.438 4234 L N 5.847 126.648 121.223 -0.703 0.000 2.305 4234 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 4234 L C -0.388 176.297 176.870 -0.308 0.000 1.013 4234 L CA 0.325 54.760 54.840 -0.676 0.000 0.819 4234 L CB 1.642 43.059 42.059 -1.069 0.000 1.227 4234 L HN 0.525 nan 8.230 nan 0.000 0.417 4235 T N 6.604 121.034 114.554 -0.206 0.000 2.743 4235 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 4235 T C -0.181 174.391 174.700 -0.213 0.000 0.972 4235 T CA -0.207 61.813 62.100 -0.134 0.000 0.967 4235 T CB 0.435 69.291 68.868 -0.020 0.000 0.926 4235 T HN 0.419 nan 8.240 nan 0.000 0.459 4236 L N 3.200 124.244 121.223 -0.298 0.000 2.295 4236 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 4236 L C 0.264 176.918 176.870 -0.360 0.000 1.035 4236 L CA -0.980 53.663 54.840 -0.329 0.000 0.806 4236 L CB 1.217 43.010 42.059 -0.444 0.000 1.214 4236 L HN 0.523 nan 8.230 nan 0.000 0.426 4237 D N 2.993 123.236 120.400 -0.261 0.000 2.393 4237 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 4237 D C 0.406 176.596 176.300 -0.184 0.000 1.192 4237 D CA -0.294 53.581 54.000 -0.208 0.000 0.882 4237 D CB 1.419 42.142 40.800 -0.127 0.000 1.038 4237 D HN 0.273 nan 8.370 nan 0.000 0.499 4238 V N 1.716 121.519 119.914 -0.186 0.000 3.099 4238 V HA 0.286 4.406 4.120 -0.000 0.000 0.356 4238 V C 1.179 177.294 176.094 0.035 0.000 1.364 4238 V CA -0.492 61.768 62.300 -0.067 0.000 1.229 4238 V CB -0.053 31.703 31.823 -0.112 0.000 1.227 4238 V HN 0.264 nan 8.190 nan 0.000 0.493 4239 N N 2.531 121.226 118.700 -0.009 0.000 2.216 4239 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 4239 N C 1.006 176.540 175.510 0.040 0.000 1.017 4239 N CA 1.225 54.280 53.050 0.009 0.000 0.861 4239 N CB 0.168 38.647 38.487 -0.012 0.000 0.986 4239 N HN 0.957 nan 8.380 nan 0.000 0.428 4240 E N 1.348 121.579 120.200 0.051 0.000 2.313 4240 E HA 0.005 4.355 4.350 -0.000 0.000 0.276 4240 E C -0.557 176.100 176.600 0.095 0.000 1.031 4240 E CA -0.603 55.834 56.400 0.061 0.000 0.857 4240 E CB 0.730 30.460 29.700 0.051 0.000 1.040 4240 E HN -0.003 nan 8.360 nan 0.000 0.408 4241 D N 3.640 124.064 120.400 0.040 0.000 2.586 4241 D HA -0.138 4.502 4.640 -0.000 0.000 0.234 4241 D C -0.024 176.304 176.300 0.048 0.000 1.132 4241 D CA 0.450 54.432 54.000 -0.030 0.000 0.860 4241 D CB 0.256 41.026 40.800 -0.051 0.000 1.159 4241 D HN 0.559 nan 8.370 nan 0.000 0.490 4242 F N 1.903 121.880 119.950 0.045 0.000 2.724 4242 F HA 0.353 4.880 4.527 0.000 0.000 0.310 4242 F C 1.501 177.405 175.800 0.174 0.000 1.107 4242 F CA -0.693 57.367 58.000 0.100 0.000 1.218 4242 F CB 0.044 39.115 39.000 0.120 0.000 1.042 4242 F HN 0.124 nan 8.300 nan 0.000 0.540 4243 K N 0.741 121.086 120.400 -0.091 0.000 2.097 4243 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 4243 K C 0.517 177.222 176.600 0.175 0.000 1.049 4243 K CA 1.675 57.977 56.287 0.026 0.000 0.933 4243 K CB -0.151 32.298 32.500 -0.085 0.000 0.717 4243 K HN 0.356 nan 8.250 nan 0.000 0.442 4244 D N 0.014 120.454 120.400 0.067 0.000 2.398 4244 D HA 0.021 4.661 4.640 -0.000 0.000 0.210 4244 D C -0.007 176.229 176.300 -0.106 0.000 1.094 4244 D CA 0.310 54.297 54.000 -0.021 0.000 0.839 4244 D CB 0.652 41.440 40.800 -0.020 0.000 0.963 4244 D HN 0.034 nan 8.370 nan 0.000 0.506 4245 K N 1.037 121.421 120.400 -0.026 0.000 2.984 4245 K HA 0.046 4.366 4.320 -0.000 0.000 0.211 4245 K C -0.613 176.062 176.600 0.125 0.000 1.174 4245 K CA -0.341 55.926 56.287 -0.032 0.000 0.978 4245 K CB 0.123 32.637 32.500 0.022 0.000 1.212 4245 K HN -0.112 nan 8.250 nan 0.000 0.589 4246 Y N -0.820 119.586 120.300 0.177 0.000 2.453 4246 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 4246 Y C 1.371 177.346 175.900 0.125 0.000 1.124 4246 Y CA -0.580 57.636 58.100 0.193 0.000 1.243 4246 Y CB -0.003 38.629 38.460 0.286 0.000 1.213 4246 Y HN 0.274 nan 8.280 nan 0.000 0.523 4247 E N 1.294 121.615 120.200 0.200 0.000 2.147 4247 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 4247 E C 2.290 178.990 176.600 0.167 0.000 1.005 4247 E CA 2.001 58.515 56.400 0.190 0.000 0.810 4247 E CB -0.253 29.478 29.700 0.052 0.000 0.736 4247 E HN 0.404 nan 8.360 nan 0.000 0.460 4248 S N -1.184 114.590 115.700 0.123 0.000 2.357 4248 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 4248 S C 1.846 176.501 174.600 0.091 0.000 1.031 4248 S CA 0.834 59.086 58.200 0.086 0.000 0.982 4248 S CB -0.254 62.976 63.200 0.050 0.000 0.853 4248 S HN 0.277 nan 8.310 nan 0.000 0.458 4249 L N 1.058 122.339 121.223 0.096 0.000 1.990 4249 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 4249 L C 2.392 179.376 176.870 0.190 0.000 1.072 4249 L CA 1.338 56.226 54.840 0.080 0.000 0.755 4249 L CB -0.811 41.257 42.059 0.014 0.000 0.889 4249 L HN 0.238 nan 8.230 nan 0.000 0.432 4250 V N -0.776 119.281 119.914 0.238 0.000 2.548 4250 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 4250 V C 2.457 178.670 176.094 0.198 0.000 1.055 4250 V CA 1.284 63.710 62.300 0.210 0.000 1.065 4250 V CB -0.476 31.460 31.823 0.188 0.000 0.681 4250 V HN 0.406 nan 8.190 nan 0.000 0.462 4251 E N 0.385 120.684 120.200 0.165 0.000 2.153 4251 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 4251 E C 2.203 178.881 176.600 0.130 0.000 0.988 4251 E CA 1.018 57.500 56.400 0.137 0.000 0.811 4251 E CB -0.135 29.625 29.700 0.101 0.000 0.746 4251 E HN 0.566 nan 8.360 nan 0.000 0.466 4252 K N 0.365 120.832 120.400 0.112 0.000 2.097 4252 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 4252 K C 2.140 178.830 176.600 0.150 0.000 1.050 4252 K CA 0.759 57.102 56.287 0.093 0.000 0.938 4252 K CB 0.114 32.634 32.500 0.032 0.000 0.718 4252 K HN -0.061 nan 8.250 nan 0.000 0.442 4253 V N 1.283 121.308 119.914 0.185 0.000 2.548 4253 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 4253 V C 1.941 178.198 176.094 0.271 0.000 1.055 4253 V CA 1.477 63.927 62.300 0.250 0.000 1.065 4253 V CB -0.262 31.669 31.823 0.181 0.000 0.681 4253 V HN 0.248 nan 8.190 nan 0.000 0.462 4254 K N -0.030 120.529 120.400 0.265 0.000 2.097 4254 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 4254 K C 2.249 178.965 176.600 0.193 0.000 1.050 4254 K CA 1.574 58.022 56.287 0.268 0.000 0.938 4254 K CB -0.089 32.554 32.500 0.239 0.000 0.718 4254 K HN 0.542 nan 8.250 nan 0.000 0.442 4255 E N 0.302 120.608 120.200 0.177 0.000 2.152 4255 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 4255 E C 1.811 178.523 176.600 0.186 0.000 0.983 4255 E CA 0.673 57.161 56.400 0.147 0.000 0.818 4255 E CB -0.059 29.714 29.700 0.120 0.000 0.758 4255 E HN 0.319 nan 8.360 nan 0.000 0.467 4256 F N 1.174 121.154 119.950 0.050 0.000 2.113 4256 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 4256 F C 2.150 177.966 175.800 0.026 0.000 1.103 4256 F CA 0.890 58.909 58.000 0.030 0.000 1.248 4256 F CB -0.141 38.874 39.000 0.025 0.000 0.999 4256 F HN 0.007 nan 8.300 nan 0.000 0.475 4257 L N 0.514 121.670 121.223 -0.112 0.000 2.189 4257 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 4257 L C 2.557 179.353 176.870 -0.123 0.000 1.097 4257 L CA 2.057 56.772 54.840 -0.208 0.000 0.764 4257 L CB -0.759 41.291 42.059 -0.014 0.000 0.900 4257 L HN 0.484 nan 8.230 nan 0.000 0.436 4258 S N -2.261 113.421 115.700 -0.031 0.000 2.496 4258 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 4258 S C 1.672 176.262 174.600 -0.016 0.000 0.996 4258 S CA 0.818 59.017 58.200 -0.002 0.000 0.927 4258 S CB -0.248 62.977 63.200 0.043 0.000 0.774 4258 S HN 0.577 nan 8.310 nan 0.000 0.524 4259 T N -0.316 114.220 114.554 -0.030 0.000 3.086 4259 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 4259 T C 0.547 175.195 174.700 -0.087 0.000 1.074 4259 T CA -0.507 61.579 62.100 -0.023 0.000 0.988 4259 T CB -0.242 68.650 68.868 0.041 0.000 0.988 4259 T HN 0.259 nan 8.240 nan 0.000 0.530 4260 L N 0.000 121.121 121.223 -0.171 0.000 2.949 4260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4260 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 4260 L CB 0.000 41.810 42.059 -0.414 0.000 0.961 4260 L HN 0.000 nan 8.230 nan 0.000 0.502