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 2hyb_1_M DATA FIRST_RESID 4001 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD 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 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.206 176.300 -0.157 0.000 1.140 4001 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 4001 M CB 0.000 32.347 32.600 -0.422 0.000 1.302 4002 K N 1.549 121.820 120.400 -0.216 0.000 2.248 4002 K HA 0.613 4.933 4.320 -0.000 0.000 0.281 4002 K C -1.465 175.016 176.600 -0.198 0.000 1.054 4002 K CA -0.084 56.145 56.287 -0.096 0.000 0.903 4002 K CB 0.896 33.359 32.500 -0.062 0.000 1.077 4002 K HN 0.285 nan 8.250 nan 0.000 0.474 4003 F N 1.153 121.175 119.950 0.119 0.000 2.425 4003 F HA 0.465 4.992 4.527 -0.000 0.000 0.331 4003 F C 0.329 176.230 175.800 0.169 0.000 1.085 4003 F CA -0.692 57.387 58.000 0.133 0.000 1.028 4003 F CB 1.753 40.866 39.000 0.188 0.000 1.177 4003 F HN 0.436 nan 8.300 nan 0.000 0.487 4004 A N 4.556 127.597 122.820 0.367 0.000 2.340 4004 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 4004 A C -1.260 176.448 177.584 0.206 0.000 1.195 4004 A CA -0.580 51.610 52.037 0.254 0.000 0.769 4004 A CB 0.392 19.486 19.000 0.156 0.000 1.163 4004 A HN 0.715 nan 8.150 nan 0.000 0.472 4005 L N 1.932 123.263 121.223 0.180 0.000 2.295 4005 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 4005 L C 0.218 177.133 176.870 0.076 0.000 1.035 4005 L CA -0.388 54.542 54.840 0.150 0.000 0.806 4005 L CB 1.640 43.789 42.059 0.150 0.000 1.214 4005 L HN 0.837 nan 8.230 nan 0.000 0.426 4006 Q N 3.910 123.775 119.800 0.108 0.000 2.333 4006 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 4006 Q C -1.386 174.689 176.000 0.125 0.000 1.007 4006 Q CA -0.504 55.356 55.803 0.095 0.000 0.810 4006 Q CB 1.998 30.789 28.738 0.089 0.000 1.264 4006 Q HN 0.611 nan 8.270 nan 0.000 0.452 4007 I N 4.062 124.642 120.570 0.016 0.000 2.382 4007 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 4007 I C -0.128 176.105 176.117 0.194 0.000 1.007 4007 I CA -0.737 60.609 61.300 0.076 0.000 1.142 4007 I CB 1.448 39.379 38.000 -0.115 0.000 1.289 4007 I HN 0.620 nan 8.210 nan 0.000 0.453 4008 N N 4.705 123.545 118.700 0.234 0.000 2.270 4008 N HA 0.114 4.854 4.740 -0.000 0.000 0.198 4008 N C -0.048 175.563 175.510 0.169 0.000 1.117 4008 N CA 0.150 53.370 53.050 0.284 0.000 0.845 4008 N CB 0.504 39.188 38.487 0.328 0.000 0.980 4008 N HN 0.556 nan 8.380 nan 0.000 0.486 4009 E N -0.207 120.083 120.200 0.150 0.000 2.369 4009 E HA 0.503 4.853 4.350 -0.000 0.000 0.270 4009 E C 0.228 176.932 176.600 0.172 0.000 0.909 4009 E CA -0.886 55.581 56.400 0.112 0.000 0.775 4009 E CB 1.599 31.317 29.700 0.030 0.000 1.270 4009 E HN 0.031 nan 8.360 nan 0.000 0.445 4010 G N 1.382 110.284 108.800 0.169 0.000 2.599 4010 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 4010 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 4010 G C -2.246 172.740 174.900 0.143 0.000 1.200 4010 G CA -0.900 44.281 45.100 0.135 0.000 0.896 4010 G HN 0.236 nan 8.290 nan 0.000 0.536 4011 P HA 0.032 nan 4.420 nan 0.000 0.268 4011 P C -0.381 176.998 177.300 0.130 0.000 1.205 4011 P CA 0.360 63.468 63.100 0.015 0.000 0.771 4011 P CB 0.631 32.353 31.700 0.037 0.000 0.858 4012 Y N -0.815 119.509 120.300 0.040 0.000 2.769 4012 Y HA -0.390 4.160 4.550 -0.000 0.000 0.487 4012 Y C 2.438 178.328 175.900 -0.017 0.000 1.131 4012 Y CA 2.078 60.180 58.100 0.004 0.000 2.888 4012 Y CB -2.433 36.012 38.460 -0.025 0.000 0.920 4012 Y HN 0.316 nan 8.280 nan 0.000 0.553 4013 Q N 0.662 120.535 119.800 0.122 0.000 2.133 4013 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 4013 Q C -0.178 175.655 176.000 -0.278 0.000 0.991 4013 Q CA 2.428 58.191 55.803 -0.067 0.000 0.867 4013 Q CB -0.095 28.625 28.738 -0.029 0.000 0.911 4013 Q HN 0.699 nan 8.270 nan 0.000 0.417 4014 H N -1.697 117.413 119.070 0.066 0.000 2.717 4014 H HA 0.220 4.776 4.556 -0.000 0.000 0.366 4014 H C -0.365 174.997 175.328 0.056 0.000 1.132 4014 H CA -0.527 55.557 56.048 0.061 0.000 1.180 4014 H CB 1.464 31.265 29.762 0.066 0.000 1.678 4014 H HN 0.070 nan 8.280 nan 0.000 0.537 4015 Q N 2.343 122.246 119.800 0.172 0.000 2.291 4015 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 4015 Q C 1.831 177.915 176.000 0.140 0.000 0.976 4015 Q CA 1.156 57.030 55.803 0.118 0.000 0.875 4015 Q CB 0.041 28.842 28.738 0.104 0.000 0.927 4015 Q HN 0.863 nan 8.270 nan 0.000 0.450 4016 A N 0.443 123.376 122.820 0.189 0.000 1.893 4016 A HA -0.364 3.955 4.320 -0.000 0.000 0.222 4016 A C 2.187 179.858 177.584 0.145 0.000 1.309 4016 A CA 2.314 54.475 52.037 0.207 0.000 0.681 4016 A CB -1.523 17.604 19.000 0.210 0.000 0.842 4016 A HN 0.502 nan 8.150 nan 0.000 0.468 4017 S N -0.893 114.917 115.700 0.183 0.000 2.365 4017 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 4017 S C 1.792 176.536 174.600 0.239 0.000 1.039 4017 S CA 1.879 60.248 58.200 0.282 0.000 1.033 4017 S CB -0.660 62.719 63.200 0.298 0.000 0.887 4017 S HN 0.602 nan 8.310 nan 0.000 0.447 4018 D N 0.197 120.651 120.400 0.091 0.000 2.144 4018 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 4018 D C 2.206 178.521 176.300 0.024 0.000 0.984 4018 D CA 1.018 55.034 54.000 0.027 0.000 0.834 4018 D CB -0.283 40.508 40.800 -0.015 0.000 0.955 4018 D HN 0.374 nan 8.370 nan 0.000 0.465 4019 S N 0.509 116.206 115.700 -0.005 0.000 2.355 4019 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 4019 S C 2.144 176.509 174.600 -0.392 0.000 1.031 4019 S CA 1.050 59.219 58.200 -0.051 0.000 0.993 4019 S CB -0.106 63.173 63.200 0.133 0.000 0.859 4019 S HN 0.331 nan 8.310 nan 0.000 0.453 4020 A N 0.340 122.663 122.820 -0.828 0.000 1.978 4020 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 4020 A C 1.940 179.397 177.584 -0.212 0.000 1.170 4020 A CA 1.657 53.002 52.037 -1.153 0.000 0.636 4020 A CB -0.840 17.721 19.000 -0.733 0.000 0.810 4020 A HN 0.638 nan 8.150 nan 0.000 0.448 4021 Y N 0.276 120.436 120.300 -0.233 0.000 2.133 4021 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 4021 Y C 2.490 178.156 175.900 -0.390 0.000 1.134 4021 Y CA 2.107 59.801 58.100 -0.677 0.000 1.133 4021 Y CB -0.313 37.559 38.460 -0.981 0.000 0.987 4021 Y HN 0.286 nan 8.280 nan 0.000 0.502 4022 Q N -0.249 119.333 119.800 -0.363 0.000 2.135 4022 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 4022 Q C 2.277 178.106 176.000 -0.285 0.000 0.981 4022 Q CA 1.909 57.515 55.803 -0.329 0.000 0.856 4022 Q CB -1.048 27.640 28.738 -0.083 0.000 0.902 4022 Q HN 0.623 nan 8.270 nan 0.000 0.425 4023 F N 1.202 120.977 119.950 -0.292 0.000 2.075 4023 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 4023 F C 2.261 177.889 175.800 -0.288 0.000 1.113 4023 F CA 1.586 59.466 58.000 -0.199 0.000 1.218 4023 F CB -0.401 38.577 39.000 -0.036 0.000 0.984 4023 F HN 0.069 nan 8.300 nan 0.000 0.472 4024 A N 0.049 122.799 122.820 -0.116 0.000 1.917 4024 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 4024 A C 2.293 179.625 177.584 -0.420 0.000 1.182 4024 A CA 2.151 54.071 52.037 -0.196 0.000 0.633 4024 A CB -0.955 18.017 19.000 -0.046 0.000 0.819 4024 A HN 0.499 nan 8.150 nan 0.000 0.448 4025 K N -0.575 119.477 120.400 -0.580 0.000 2.057 4025 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 4025 K C 2.183 178.539 176.600 -0.407 0.000 1.049 4025 K CA 1.164 57.123 56.287 -0.546 0.000 0.931 4025 K CB -0.324 31.785 32.500 -0.650 0.000 0.714 4025 K HN 0.382 nan 8.250 nan 0.000 0.440 4026 A N 0.868 123.451 122.820 -0.395 0.000 1.933 4026 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 4026 A C 2.256 179.649 177.584 -0.319 0.000 1.175 4026 A CA 1.867 53.711 52.037 -0.320 0.000 0.628 4026 A CB -0.674 18.132 19.000 -0.324 0.000 0.814 4026 A HN 0.476 nan 8.150 nan 0.000 0.444 4027 A N -0.286 122.272 122.820 -0.436 0.000 1.872 4027 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 4027 A C 2.146 179.634 177.584 -0.160 0.000 1.187 4027 A CA 1.307 53.171 52.037 -0.289 0.000 0.614 4027 A CB -0.614 18.078 19.000 -0.513 0.000 0.826 4027 A HN 0.440 nan 8.150 nan 0.000 0.442 4028 L N -0.575 120.461 121.223 -0.312 0.000 2.042 4028 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 4028 L C 2.484 179.188 176.870 -0.278 0.000 1.076 4028 L CA 1.798 56.377 54.840 -0.436 0.000 0.749 4028 L CB -0.544 40.855 42.059 -1.101 0.000 0.893 4028 L HN 0.450 nan 8.230 nan 0.000 0.432 4029 E N -0.320 119.740 120.200 -0.233 0.000 2.338 4029 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 4029 E C 1.860 178.415 176.600 -0.074 0.000 1.007 4029 E CA 0.654 57.005 56.400 -0.082 0.000 0.849 4029 E CB 0.139 29.791 29.700 -0.080 0.000 0.774 4029 E HN 0.358 nan 8.360 nan 0.000 0.506 4030 K N -1.187 119.146 120.400 -0.111 0.000 2.400 4030 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 4030 K C 0.984 177.446 176.600 -0.230 0.000 1.033 4030 K CA 0.520 56.722 56.287 -0.142 0.000 1.021 4030 K CB 0.812 33.246 32.500 -0.110 0.000 0.808 4030 K HN 0.219 nan 8.250 nan 0.000 0.505 4031 G N 0.859 109.562 108.800 -0.162 0.000 2.201 4031 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 4031 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 4031 G C -0.096 174.733 174.900 -0.118 0.000 0.994 4031 G CA -0.392 44.627 45.100 -0.135 0.000 0.644 4031 G HN 0.259 nan 8.290 nan 0.000 0.508 4032 H N 0.844 119.949 119.070 0.058 0.000 2.603 4032 H HA 0.519 5.075 4.556 -0.000 0.000 0.370 4032 H C 0.278 175.685 175.328 0.131 0.000 1.225 4032 H CA 0.559 56.684 56.048 0.129 0.000 1.410 4032 H CB 1.092 31.018 29.762 0.273 0.000 1.495 4032 H HN 0.509 nan 8.280 nan 0.000 0.602 4033 E N 1.480 121.879 120.200 0.333 0.000 2.183 4033 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 4033 E C -0.860 175.936 176.600 0.327 0.000 0.919 4033 E CA -0.656 55.896 56.400 0.254 0.000 0.781 4033 E CB 0.902 30.724 29.700 0.203 0.000 1.140 4033 E HN 0.434 nan 8.360 nan 0.000 0.402 4034 I N 6.262 126.989 120.570 0.263 0.000 2.337 4034 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 4034 I C 0.588 176.857 176.117 0.253 0.000 1.041 4034 I CA -0.466 61.008 61.300 0.292 0.000 1.199 4034 I CB 0.534 38.652 38.000 0.197 0.000 1.370 4034 I HN 0.735 nan 8.210 nan 0.000 0.470 4035 F N 6.606 126.642 119.950 0.144 0.000 2.095 4035 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 4035 F C 1.157 177.011 175.800 0.090 0.000 1.104 4035 F CA 1.370 59.428 58.000 0.097 0.000 1.232 4035 F CB 0.143 39.185 39.000 0.070 0.000 0.987 4035 F HN 0.381 nan 8.300 nan 0.000 0.475 4036 R N -0.446 120.126 120.500 0.119 0.000 2.604 4036 R HA 0.434 4.774 4.340 -0.000 0.000 0.261 4036 R C -2.290 174.059 176.300 0.082 0.000 1.080 4036 R CA -0.636 55.469 56.100 0.009 0.000 0.917 4036 R CB 1.546 31.839 30.300 -0.013 0.000 1.252 4036 R HN -0.200 nan 8.270 nan 0.000 0.456 4037 V N 5.073 124.987 119.914 -0.000 0.000 2.328 4037 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 4037 V C -0.680 175.310 176.094 -0.173 0.000 1.021 4037 V CA -0.437 61.780 62.300 -0.138 0.000 0.838 4037 V CB 0.923 32.591 31.823 -0.258 0.000 0.999 4037 V HN 0.567 nan 8.190 nan 0.000 0.447 4038 F N 5.584 125.342 119.950 -0.321 0.000 2.443 4038 F HA 0.717 5.244 4.527 -0.000 0.000 0.335 4038 F C -0.740 174.829 175.800 -0.384 0.000 1.104 4038 F CA -0.963 56.905 58.000 -0.219 0.000 1.013 4038 F CB 1.379 40.322 39.000 -0.096 0.000 1.136 4038 F HN 0.353 nan 8.300 nan 0.000 0.470 4039 F N 6.731 126.415 119.950 -0.442 0.000 2.402 4039 F HA 0.366 4.893 4.527 -0.000 0.000 0.355 4039 F C -0.918 174.805 175.800 -0.127 0.000 1.123 4039 F CA -0.690 57.192 58.000 -0.196 0.000 1.021 4039 F CB 0.856 39.734 39.000 -0.203 0.000 1.160 4039 F HN 0.374 nan 8.300 nan 0.000 0.451 4040 Y N 3.668 124.027 120.300 0.098 0.000 2.598 4040 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 4040 Y C 0.591 176.513 175.900 0.036 0.000 1.038 4040 Y CA -1.150 56.965 58.100 0.025 0.000 1.100 4040 Y CB 0.701 39.176 38.460 0.025 0.000 1.281 4040 Y HN 0.685 nan 8.280 nan 0.000 0.488 4041 H N 0.213 119.015 119.070 -0.446 0.000 1.452 4041 H HA -0.254 4.302 4.556 -0.000 0.000 0.090 4041 H C 0.452 175.715 175.328 -0.108 0.000 2.870 4041 H CA 1.205 57.050 56.048 -0.339 0.000 1.901 4041 H CB -0.992 28.622 29.762 -0.247 0.000 2.257 4041 H HN 0.706 nan 8.280 nan 0.000 0.961 4042 D N 1.191 121.652 120.400 0.102 0.000 2.354 4042 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 4042 D C 2.038 178.391 176.300 0.088 0.000 0.970 4042 D CA 1.237 55.277 54.000 0.067 0.000 0.905 4042 D CB -0.828 40.015 40.800 0.072 0.000 0.903 4042 D HN 0.580 nan 8.370 nan 0.000 0.508 4043 G N 0.852 109.744 108.800 0.153 0.000 2.469 4043 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 4043 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 4043 G C 1.828 176.814 174.900 0.142 0.000 1.150 4043 G CA 1.450 46.697 45.100 0.245 0.000 0.763 4043 G HN 0.390 nan 8.290 nan 0.000 0.561 4044 V N -0.481 119.467 119.914 0.056 0.000 2.764 4044 V HA -0.230 3.890 4.120 -0.000 0.000 0.261 4044 V C 1.809 177.758 176.094 -0.241 0.000 1.108 4044 V CA 2.282 64.519 62.300 -0.105 0.000 1.129 4044 V CB -0.973 30.811 31.823 -0.065 0.000 0.701 4044 V HN 0.489 nan 8.190 nan 0.000 0.495 4045 N N 0.975 119.583 118.700 -0.153 0.000 2.571 4045 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 4045 N C 1.232 176.596 175.510 -0.243 0.000 1.154 4045 N CA 0.590 53.543 53.050 -0.162 0.000 0.907 4045 N CB -0.269 38.184 38.487 -0.056 0.000 0.977 4045 N HN 0.609 nan 8.380 nan 0.000 0.449 4046 N N 0.222 118.678 118.700 -0.406 0.000 2.467 4046 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 4046 N C 1.159 176.150 175.510 -0.864 0.000 1.106 4046 N CA 0.501 53.262 53.050 -0.481 0.000 0.892 4046 N CB 0.270 38.438 38.487 -0.531 0.000 0.969 4046 N HN 0.263 nan 8.380 nan 0.000 0.454 4047 S N -0.870 114.199 115.700 -1.052 0.000 2.556 4047 S HA 0.021 4.491 4.470 -0.000 0.000 0.216 4047 S C 0.801 174.993 174.600 -0.680 0.000 0.970 4047 S CA -0.463 56.847 58.200 -1.483 0.000 0.912 4047 S CB 0.133 62.576 63.200 -1.260 0.000 0.790 4047 S HN 0.037 nan 8.310 nan 0.000 0.504 4048 T N 2.416 116.741 114.554 -0.381 0.000 2.907 4048 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 4048 T C 1.091 175.757 174.700 -0.056 0.000 1.017 4048 T CA -0.609 61.387 62.100 -0.173 0.000 1.118 4048 T CB 0.707 69.506 68.868 -0.114 0.000 0.948 4048 T HN 0.620 nan 8.240 nan 0.000 0.531 4049 R N 3.994 124.497 120.500 0.006 0.000 2.317 4049 R HA 0.269 4.609 4.340 -0.000 0.000 0.208 4049 R C 1.165 177.501 176.300 0.059 0.000 0.914 4049 R CA 0.248 56.399 56.100 0.084 0.000 1.060 4049 R CB -0.175 30.131 30.300 0.009 0.000 1.015 4049 R HN 0.560 nan 8.270 nan 0.000 0.498 4050 L N 2.086 123.321 121.223 0.021 0.000 2.612 4050 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 4050 L C 0.515 177.393 176.870 0.013 0.000 1.140 4050 L CA -0.148 54.699 54.840 0.012 0.000 0.896 4050 L CB -0.151 41.900 42.059 -0.012 0.000 1.065 4050 L HN 0.242 nan 8.230 nan 0.000 0.447 4051 T N -3.043 111.531 114.554 0.033 0.000 2.904 4051 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 4051 T C 0.368 175.078 174.700 0.017 0.000 1.018 4051 T CA -0.289 61.801 62.100 -0.016 0.000 1.075 4051 T CB 1.613 70.441 68.868 -0.068 0.000 0.986 4051 T HN -0.022 nan 8.240 nan 0.000 0.523 4052 T N 3.588 118.111 114.554 -0.052 0.000 3.583 4052 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 4052 T C -2.594 172.050 174.700 -0.094 0.000 1.296 4052 T CA -0.766 61.326 62.100 -0.014 0.000 1.668 4052 T CB 0.271 69.137 68.868 -0.003 0.000 0.832 4052 T HN 0.594 nan 8.240 nan 0.000 0.649 4053 P HA 0.356 nan 4.420 nan 0.000 0.271 4053 P C -2.551 174.688 177.300 -0.102 0.000 1.218 4053 P CA -1.222 61.734 63.100 -0.238 0.000 0.780 4053 P CB -0.219 31.289 31.700 -0.321 0.000 0.901 4054 P HA -0.029 nan 4.420 nan 0.000 0.261 4054 P C 0.529 177.829 177.300 0.001 0.000 1.173 4054 P CA 0.389 63.461 63.100 -0.046 0.000 0.760 4054 P CB 0.331 32.001 31.700 -0.051 0.000 0.783 4055 Q N 1.668 121.476 119.800 0.014 0.000 2.364 4055 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 4055 Q C 1.037 177.055 176.000 0.031 0.000 0.970 4055 Q CA 1.209 57.032 55.803 0.034 0.000 0.888 4055 Q CB -0.092 28.662 28.738 0.027 0.000 0.951 4055 Q HN 0.606 nan 8.270 nan 0.000 0.469 4056 D N -0.529 119.883 120.400 0.020 0.000 2.328 4056 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 4056 D C -0.090 176.226 176.300 0.027 0.000 1.066 4056 D CA 0.221 54.233 54.000 0.020 0.000 0.861 4056 D CB 0.207 41.015 40.800 0.012 0.000 0.912 4056 D HN -0.034 nan 8.370 nan 0.000 0.521 4057 D N 0.125 120.548 120.400 0.038 0.000 2.531 4057 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 4057 D C -0.278 176.066 176.300 0.073 0.000 1.090 4057 D CA -0.751 53.281 54.000 0.054 0.000 0.989 4057 D CB 1.715 42.555 40.800 0.067 0.000 1.433 4057 D HN -0.112 nan 8.370 nan 0.000 0.492 4058 R N 1.379 121.921 120.500 0.069 0.000 2.734 4058 R HA 0.058 4.398 4.340 -0.000 0.000 0.266 4058 R C -0.598 175.778 176.300 0.127 0.000 1.044 4058 R CA 0.095 56.227 56.100 0.054 0.000 1.128 4058 R CB -0.117 30.161 30.300 -0.036 0.000 1.010 4058 R HN 0.505 nan 8.270 nan 0.000 0.461 4059 H N 4.401 123.484 119.070 0.022 0.000 2.700 4059 H HA 0.239 4.795 4.556 -0.000 0.000 0.269 4059 H C 1.097 176.427 175.328 0.003 0.000 1.222 4059 H CA -0.469 55.627 56.048 0.079 0.000 1.254 4059 H CB 0.257 30.047 29.762 0.047 0.000 1.413 4059 H HN 0.678 nan 8.280 nan 0.000 0.507 4060 I N 3.378 123.972 120.570 0.040 0.000 2.185 4060 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 4060 I C 2.055 178.283 176.117 0.185 0.000 1.088 4060 I CA 1.056 62.324 61.300 -0.054 0.000 1.347 4060 I CB -0.016 37.826 38.000 -0.265 0.000 1.041 4060 I HN 0.350 nan 8.210 nan 0.000 0.415 4061 V N 0.866 120.959 119.914 0.297 0.000 2.270 4061 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 4061 V C 2.141 178.410 176.094 0.292 0.000 1.043 4061 V CA 1.953 64.440 62.300 0.313 0.000 1.014 4061 V CB -0.848 31.119 31.823 0.239 0.000 0.645 4061 V HN 0.419 nan 8.190 nan 0.000 0.447 4062 N N 0.168 119.054 118.700 0.310 0.000 2.104 4062 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 4062 N C 1.943 177.465 175.510 0.021 0.000 1.024 4062 N CA 1.218 54.273 53.050 0.007 0.000 0.853 4062 N CB -0.417 37.839 38.487 -0.384 0.000 1.008 4062 N HN 0.378 nan 8.380 nan 0.000 0.424 4063 R N -0.206 120.283 120.500 -0.018 0.000 2.094 4063 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 4063 R C 2.177 178.425 176.300 -0.086 0.000 1.137 4063 R CA 1.520 57.495 56.100 -0.208 0.000 0.943 4063 R CB -0.623 29.292 30.300 -0.641 0.000 0.850 4063 R HN 0.397 nan 8.270 nan 0.000 0.433 4064 W N 0.301 121.584 121.300 -0.028 0.000 2.342 4064 W HA -0.221 4.439 4.660 -0.000 0.000 0.297 4064 W C 2.531 179.046 176.519 -0.007 0.000 1.213 4064 W CA 1.087 58.492 57.345 0.101 0.000 1.251 4064 W CB -0.209 29.383 29.460 0.221 0.000 1.136 4064 W HN 0.266 nan 8.180 nan 0.000 0.526 4065 A N 0.337 123.265 122.820 0.179 0.000 1.873 4065 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 4065 A C 1.719 179.343 177.584 0.066 0.000 1.186 4065 A CA 1.845 53.877 52.037 -0.009 0.000 0.616 4065 A CB -0.850 18.050 19.000 -0.168 0.000 0.823 4065 A HN 0.375 nan 8.150 nan 0.000 0.442 4066 E N -0.634 119.615 120.200 0.081 0.000 2.038 4066 E HA -0.234 4.115 4.350 -0.000 0.000 0.195 4066 E C 1.964 178.642 176.600 0.130 0.000 1.000 4066 E CA 1.367 57.816 56.400 0.083 0.000 0.803 4066 E CB -0.368 29.368 29.700 0.060 0.000 0.750 4066 E HN 0.446 nan 8.360 nan 0.000 0.448 4067 L N 1.086 122.430 121.223 0.202 0.000 2.042 4067 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 4067 L C 2.267 179.304 176.870 0.278 0.000 1.076 4067 L CA 2.020 57.030 54.840 0.283 0.000 0.749 4067 L CB -0.658 41.580 42.059 0.298 0.000 0.893 4067 L HN 0.092 nan 8.230 nan 0.000 0.432 4068 A N -0.859 122.087 122.820 0.211 0.000 1.883 4068 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 4068 A C 2.234 179.877 177.584 0.098 0.000 1.186 4068 A CA 1.885 53.998 52.037 0.127 0.000 0.624 4068 A CB -0.794 18.200 19.000 -0.010 0.000 0.822 4068 A HN 0.536 nan 8.150 nan 0.000 0.444 4069 E N -0.181 120.064 120.200 0.075 0.000 2.023 4069 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 4069 E C 2.213 178.821 176.600 0.013 0.000 1.003 4069 E CA 2.091 58.517 56.400 0.043 0.000 0.809 4069 E CB -0.480 29.245 29.700 0.042 0.000 0.755 4069 E HN 0.666 nan 8.360 nan 0.000 0.449 4070 Q N -1.401 118.397 119.800 -0.003 0.000 2.112 4070 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 4070 Q C 0.753 176.562 176.000 -0.318 0.000 0.987 4070 Q CA 1.781 57.474 55.803 -0.183 0.000 0.858 4070 Q CB -0.078 28.516 28.738 -0.240 0.000 0.905 4070 Q HN 0.461 nan 8.270 nan 0.000 0.420 4071 Y N 0.080 120.397 120.300 0.028 0.000 2.681 4071 Y HA 0.246 4.796 4.550 -0.000 0.000 0.267 4071 Y C -0.506 175.411 175.900 0.029 0.000 1.166 4071 Y CA -0.311 57.807 58.100 0.030 0.000 1.209 4071 Y CB 0.462 38.944 38.460 0.036 0.000 1.161 4071 Y HN 0.092 nan 8.280 nan 0.000 0.534 4072 E N 0.985 121.252 120.200 0.113 0.000 2.165 4072 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 4072 E C -0.595 176.047 176.600 0.069 0.000 1.335 4072 E CA 0.112 56.553 56.400 0.069 0.000 0.708 4072 E CB -1.306 28.421 29.700 0.046 0.000 1.105 4072 E HN 0.532 nan 8.360 nan 0.000 0.346 4073 L N 0.286 121.560 121.223 0.085 0.000 2.452 4073 L HA 0.180 4.520 4.340 -0.000 0.000 0.267 4073 L C 0.736 177.597 176.870 -0.016 0.000 1.188 4073 L CA -0.152 54.721 54.840 0.054 0.000 0.821 4073 L CB 0.307 42.424 42.059 0.096 0.000 1.102 4073 L HN 0.045 nan 8.230 nan 0.000 0.470 4074 D N 2.962 123.330 120.400 -0.053 0.000 2.467 4074 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 4074 D C -0.608 175.651 176.300 -0.069 0.000 1.103 4074 D CA -0.216 53.733 54.000 -0.085 0.000 0.886 4074 D CB 0.552 41.254 40.800 -0.164 0.000 1.025 4074 D HN 0.239 nan 8.370 nan 0.000 0.514 4075 M N 3.533 123.080 119.600 -0.087 0.000 2.080 4075 M HA 0.336 4.816 4.480 -0.000 0.000 0.350 4075 M C -0.782 175.543 176.300 0.043 0.000 1.173 4075 M CA -0.960 54.303 55.300 -0.062 0.000 1.052 4075 M CB 1.641 34.048 32.600 -0.321 0.000 1.577 4075 M HN 0.050 nan 8.290 nan 0.000 0.455 4076 V N 4.220 124.180 119.914 0.077 0.000 2.581 4076 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 4076 V C -0.181 175.816 176.094 -0.160 0.000 1.041 4076 V CA -0.797 61.503 62.300 -0.000 0.000 0.907 4076 V CB 2.328 34.189 31.823 0.064 0.000 0.994 4076 V HN 0.615 nan 8.190 nan 0.000 0.442 4077 V N 3.003 122.818 119.914 -0.165 0.000 2.407 4077 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 4077 V C 0.199 176.157 176.094 -0.227 0.000 1.018 4077 V CA -0.664 61.512 62.300 -0.207 0.000 0.842 4077 V CB 1.514 33.285 31.823 -0.086 0.000 0.996 4077 V HN 1.095 nan 8.190 nan 0.000 0.426 4078 C N 5.380 124.499 119.300 -0.301 0.000 2.601 4078 C HA 0.122 4.582 4.460 -0.000 0.000 0.405 4078 C C 2.152 177.185 174.990 0.071 0.000 1.441 4078 C CA 0.768 59.807 59.018 0.035 0.000 1.555 4078 C CB -0.260 27.674 27.740 0.324 0.000 2.450 4078 C HN 0.906 nan 8.230 nan 0.000 0.614 4079 V N 6.511 126.472 119.914 0.077 0.000 2.469 4079 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 4079 V C 2.327 178.460 176.094 0.064 0.000 1.064 4079 V CA 2.901 65.235 62.300 0.057 0.000 1.066 4079 V CB -0.702 31.154 31.823 0.055 0.000 0.667 4079 V HN 1.073 nan 8.190 nan 0.000 0.461 4080 A N -0.416 122.465 122.820 0.101 0.000 1.897 4080 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 4080 A C 2.412 180.042 177.584 0.077 0.000 1.181 4080 A CA 1.732 53.825 52.037 0.093 0.000 0.620 4080 A CB -0.895 18.180 19.000 0.125 0.000 0.821 4080 A HN 0.816 nan 8.150 nan 0.000 0.443 4081 A N -0.135 122.745 122.820 0.100 0.000 1.969 4081 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 4081 A C 2.427 180.014 177.584 0.004 0.000 1.169 4081 A CA 1.844 53.895 52.037 0.023 0.000 0.635 4081 A CB -0.815 18.187 19.000 0.004 0.000 0.810 4081 A HN 0.952 nan 8.150 nan 0.000 0.445 4082 A N -0.609 122.218 122.820 0.011 0.000 1.930 4082 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 4082 A C 2.098 179.676 177.584 -0.010 0.000 1.175 4082 A CA 1.506 53.534 52.037 -0.014 0.000 0.627 4082 A CB -0.485 18.502 19.000 -0.021 0.000 0.815 4082 A HN 0.637 nan 8.150 nan 0.000 0.443 4083 Q N -0.989 118.815 119.800 0.005 0.000 2.119 4083 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 4083 Q C 2.315 178.316 176.000 0.003 0.000 0.972 4083 Q CA 1.300 57.107 55.803 0.005 0.000 0.847 4083 Q CB -0.129 28.618 28.738 0.015 0.000 0.903 4083 Q HN 0.607 nan 8.270 nan 0.000 0.433 4084 R N 0.471 120.973 120.500 0.005 0.000 2.115 4084 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 4084 R C 1.577 177.874 176.300 -0.005 0.000 1.100 4084 R CA 1.043 57.144 56.100 0.002 0.000 0.980 4084 R CB 0.245 30.546 30.300 0.003 0.000 0.875 4084 R HN 0.089 nan 8.270 nan 0.000 0.445 4085 R N -1.667 118.826 120.500 -0.011 0.000 2.397 4085 R HA 0.186 4.526 4.340 -0.000 0.000 0.241 4085 R C 0.435 176.722 176.300 -0.022 0.000 0.914 4085 R CA 0.536 56.627 56.100 -0.016 0.000 1.071 4085 R CB 1.305 31.593 30.300 -0.019 0.000 1.116 4085 R HN 0.300 nan 8.270 nan 0.000 0.524 4086 G N 1.601 110.388 108.800 -0.022 0.000 2.203 4086 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 4086 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 4086 G C -0.197 174.680 174.900 -0.038 0.000 1.058 4086 G CA -0.559 44.526 45.100 -0.026 0.000 0.781 4086 G HN 0.089 nan 8.290 nan 0.000 0.496 4087 I N 0.660 121.203 120.570 -0.045 0.000 2.331 4087 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 4087 I C 0.360 176.451 176.117 -0.044 0.000 0.998 4087 I CA -0.753 60.509 61.300 -0.064 0.000 1.267 4087 I CB 1.488 39.432 38.000 -0.093 0.000 1.386 4087 I HN -0.064 nan 8.210 nan 0.000 0.476 4088 V N 5.940 125.830 119.914 -0.041 0.000 2.686 4088 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 4088 V C -0.572 175.510 176.094 -0.021 0.000 1.065 4088 V CA -0.783 61.502 62.300 -0.025 0.000 0.894 4088 V CB 2.430 34.241 31.823 -0.019 0.000 1.004 4088 V HN 0.801 nan 8.190 nan 0.000 0.424 4089 D N 1.966 122.360 120.400 -0.010 0.000 2.621 4089 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 4089 D C 0.884 177.184 176.300 -0.001 0.000 1.122 4089 D CA -0.684 53.314 54.000 -0.003 0.000 1.096 4089 D CB 1.331 42.136 40.800 0.008 0.000 1.282 4089 D HN 0.349 nan 8.370 nan 0.000 0.619 4090 E N 0.157 120.359 120.200 0.002 0.000 2.065 4090 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 4090 E C 2.048 178.650 176.600 0.004 0.000 1.016 4090 E CA 2.570 58.972 56.400 0.002 0.000 0.818 4090 E CB -0.938 28.764 29.700 0.004 0.000 0.749 4090 E HN 0.643 nan 8.360 nan 0.000 0.453 4091 G N 0.397 109.201 108.800 0.008 0.000 2.459 4091 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 4091 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 4091 G C 1.492 176.397 174.900 0.008 0.000 1.183 4091 G CA 0.973 46.078 45.100 0.010 0.000 0.776 4091 G HN 0.220 nan 8.290 nan 0.000 0.552 4092 E N 0.873 121.077 120.200 0.007 0.000 2.051 4092 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 4092 E C 2.996 179.598 176.600 0.002 0.000 0.991 4092 E CA 1.099 57.502 56.400 0.005 0.000 0.799 4092 E CB -0.687 29.015 29.700 0.002 0.000 0.748 4092 E HN 0.339 nan 8.360 nan 0.000 0.449 4093 A N 1.002 123.822 122.820 -0.000 0.000 1.917 4093 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 4093 A C 2.432 180.016 177.584 0.000 0.000 1.182 4093 A CA 2.290 54.326 52.037 -0.002 0.000 0.633 4093 A CB -0.721 18.277 19.000 -0.004 0.000 0.819 4093 A HN 0.284 nan 8.150 nan 0.000 0.448 4094 S N -0.561 115.140 115.700 0.002 0.000 2.368 4094 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 4094 S C 2.178 176.781 174.600 0.004 0.000 1.029 4094 S CA 1.418 59.620 58.200 0.003 0.000 0.988 4094 S CB -0.312 62.890 63.200 0.004 0.000 0.838 4094 S HN 0.654 nan 8.310 nan 0.000 0.462 4095 R N 0.735 121.238 120.500 0.006 0.000 2.090 4095 R HA 0.121 4.461 4.340 -0.000 0.000 0.228 4095 R C 1.826 178.130 176.300 0.006 0.000 1.110 4095 R CA 1.637 57.741 56.100 0.007 0.000 0.973 4095 R CB -0.478 29.827 30.300 0.009 0.000 0.869 4095 R HN 0.555 nan 8.270 nan 0.000 0.440 4096 N N -0.196 118.507 118.700 0.005 0.000 2.353 4096 N HA 0.055 4.795 4.740 -0.000 0.000 0.185 4096 N C 0.207 175.718 175.510 0.002 0.000 1.098 4096 N CA 0.243 53.295 53.050 0.004 0.000 0.872 4096 N CB 0.838 39.327 38.487 0.003 0.000 0.970 4096 N HN 0.263 nan 8.380 nan 0.000 0.467 4097 G N 1.947 110.748 108.800 0.002 0.000 2.353 4097 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.294 4097 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.294 4097 G C -0.477 174.422 174.900 -0.001 0.000 1.077 4097 G CA 0.032 45.133 45.100 0.000 0.000 1.098 4097 G HN 0.119 nan 8.290 nan 0.000 0.511 4098 K N -0.019 120.379 120.400 -0.002 0.000 2.118 4098 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 4098 K C 0.736 177.333 176.600 -0.005 0.000 0.961 4098 K CA -0.165 56.120 56.287 -0.004 0.000 0.876 4098 K CB 1.469 33.965 32.500 -0.006 0.000 1.077 4098 K HN 0.347 nan 8.250 nan 0.000 0.440 4099 D N -0.672 119.724 120.400 -0.006 0.000 2.328 4099 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 4099 D C -0.062 176.233 176.300 -0.008 0.000 1.072 4099 D CA -0.299 53.697 54.000 -0.006 0.000 0.850 4099 D CB 0.443 41.240 40.800 -0.006 0.000 0.922 4099 D HN 0.485 nan 8.370 nan 0.000 0.516 4100 A N -0.531 122.283 122.820 -0.010 0.000 2.567 4100 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 4100 A C -0.647 176.929 177.584 -0.014 0.000 1.048 4100 A CA -0.522 51.508 52.037 -0.012 0.000 0.661 4100 A CB 0.817 19.809 19.000 -0.013 0.000 1.288 4100 A HN 0.284 nan 8.150 nan 0.000 0.424 4101 T N -1.248 113.297 114.554 -0.016 0.000 2.916 4101 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 4101 T C -0.017 174.667 174.700 -0.025 0.000 1.064 4101 T CA -0.027 62.061 62.100 -0.019 0.000 1.011 4101 T CB 1.756 70.614 68.868 -0.017 0.000 1.152 4101 T HN 1.303 nan 8.240 nan 0.000 0.510 4102 N N 0.422 119.103 118.700 -0.032 0.000 2.067 4102 N HA 0.103 4.843 4.740 -0.000 0.000 0.227 4102 N C 0.178 175.660 175.510 -0.048 0.000 1.348 4102 N CA -0.419 52.608 53.050 -0.038 0.000 0.879 4102 N CB -0.087 38.375 38.487 -0.041 0.000 1.109 4102 N HN 0.734 nan 8.380 nan 0.000 0.501 4103 I N 2.338 122.879 120.570 -0.048 0.000 2.813 4103 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 4103 I C 0.365 176.484 176.117 0.002 0.000 1.196 4103 I CA -0.116 61.152 61.300 -0.053 0.000 1.421 4103 I CB 0.562 38.543 38.000 -0.032 0.000 1.365 4103 I HN 0.186 nan 8.210 nan 0.000 0.591 4104 H N 9.076 128.101 119.070 -0.076 0.000 2.683 4104 H HA 0.208 4.764 4.556 -0.000 0.000 0.339 4104 H C -1.864 173.554 175.328 0.150 0.000 1.081 4104 H CA -1.964 54.114 56.048 0.050 0.000 1.432 4104 H CB 1.512 31.328 29.762 0.090 0.000 1.462 4104 H HN 0.418 nan 8.280 nan 0.000 0.557 4105 P HA -0.142 nan 4.420 nan 0.000 0.221 4105 P C 0.928 178.395 177.300 0.278 0.000 1.145 4105 P CA 0.893 64.072 63.100 0.132 0.000 0.795 4105 P CB 0.467 32.159 31.700 -0.012 0.000 0.775 4106 K N -0.942 119.799 120.400 0.568 0.000 2.487 4106 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 4106 K C 0.375 176.993 176.600 0.029 0.000 1.027 4106 K CA 0.088 56.523 56.287 0.246 0.000 1.054 4106 K CB -0.236 32.347 32.500 0.138 0.000 0.824 4106 K HN 0.216 nan 8.250 nan 0.000 0.510 4107 F N 1.120 121.122 119.950 0.086 0.000 2.492 4107 F HA 0.392 4.919 4.527 -0.000 0.000 0.327 4107 F C 0.570 176.373 175.800 0.006 0.000 1.079 4107 F CA -1.161 56.842 58.000 0.005 0.000 0.967 4107 F CB 1.213 40.164 39.000 -0.082 0.000 1.169 4107 F HN -0.180 nan 8.300 nan 0.000 0.472 4108 R N 2.191 122.791 120.500 0.166 0.000 2.686 4108 R HA 0.772 5.112 4.340 -0.000 0.000 0.286 4108 R C -1.544 174.796 176.300 0.065 0.000 0.969 4108 R CA -0.704 55.453 56.100 0.095 0.000 0.898 4108 R CB 1.647 31.983 30.300 0.059 0.000 1.183 4108 R HN 0.649 nan 8.270 nan 0.000 0.456 4109 I N 1.547 122.143 120.570 0.044 0.000 2.532 4109 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 4109 I C 0.311 176.451 176.117 0.039 0.000 1.014 4109 I CA -0.081 61.234 61.300 0.024 0.000 1.340 4109 I CB 1.715 39.726 38.000 0.018 0.000 1.422 4109 I HN 0.813 nan 8.210 nan 0.000 0.528 4110 S N 2.083 117.813 115.700 0.049 0.000 2.683 4110 S HA 0.601 5.071 4.470 -0.000 0.000 0.269 4110 S C -0.646 174.025 174.600 0.119 0.000 1.165 4110 S CA -0.344 57.907 58.200 0.084 0.000 0.840 4110 S CB 1.245 64.509 63.200 0.107 0.000 1.169 4110 S HN 0.796 nan 8.310 nan 0.000 0.490 4111 G N 0.759 109.636 108.800 0.128 0.000 2.476 4111 G HA2 0.470 4.430 3.960 -0.000 0.000 0.286 4111 G HA3 0.470 4.430 3.960 -0.000 0.000 0.286 4111 G C 0.561 175.570 174.900 0.182 0.000 1.177 4111 G CA -0.527 44.650 45.100 0.128 0.000 0.870 4111 G HN 0.635 nan 8.290 nan 0.000 0.528 4112 L N 1.957 123.259 121.223 0.132 0.000 2.447 4112 L HA 0.015 4.355 4.340 -0.000 0.000 0.225 4112 L C 2.571 179.352 176.870 -0.148 0.000 1.148 4112 L CA 2.018 56.868 54.840 0.017 0.000 0.808 4112 L CB -0.598 41.414 42.059 -0.078 0.000 0.928 4112 L HN 0.631 nan 8.230 nan 0.000 0.448 4113 G N -1.781 106.987 108.800 -0.052 0.000 2.443 4113 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 4113 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 4113 G C 1.368 176.215 174.900 -0.088 0.000 1.131 4113 G CA 0.197 45.252 45.100 -0.074 0.000 0.775 4113 G HN 0.412 nan 8.290 nan 0.000 0.547 4114 Q N -0.416 119.365 119.800 -0.032 0.000 2.291 4114 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 4114 Q C 2.436 178.328 176.000 -0.180 0.000 0.970 4114 Q CA 0.567 56.382 55.803 0.019 0.000 0.876 4114 Q CB -0.245 28.627 28.738 0.222 0.000 0.935 4114 Q HN 0.523 nan 8.270 nan 0.000 0.455 4115 L N -0.147 120.669 121.223 -0.678 0.000 1.993 4115 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 4115 L C 2.201 178.830 176.870 -0.403 0.000 1.074 4115 L CA 1.388 55.665 54.840 -0.939 0.000 0.746 4115 L CB -0.850 40.306 42.059 -1.504 0.000 0.896 4115 L HN -0.093 nan 8.230 nan 0.000 0.435 4116 V N 0.229 119.944 119.914 -0.333 0.000 2.324 4116 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 4116 V C 2.751 178.772 176.094 -0.120 0.000 1.060 4116 V CA 2.008 64.192 62.300 -0.194 0.000 1.042 4116 V CB -0.904 30.826 31.823 -0.155 0.000 0.650 4116 V HN 0.549 nan 8.190 nan 0.000 0.450 4117 E N 0.365 120.515 120.200 -0.084 0.000 2.070 4117 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 4117 E C 2.295 178.915 176.600 0.032 0.000 1.004 4117 E CA 1.912 58.310 56.400 -0.004 0.000 0.805 4117 E CB -0.290 29.446 29.700 0.059 0.000 0.744 4117 E HN 0.572 nan 8.360 nan 0.000 0.451 4118 A N 0.749 123.627 122.820 0.095 0.000 1.969 4118 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 4118 A C 2.365 179.934 177.584 -0.025 0.000 1.169 4118 A CA 1.736 53.889 52.037 0.193 0.000 0.635 4118 A CB -0.463 18.726 19.000 0.314 0.000 0.810 4118 A HN 0.307 nan 8.150 nan 0.000 0.445 4119 A N -0.122 122.659 122.820 -0.065 0.000 2.019 4119 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 4119 A C 2.046 179.559 177.584 -0.118 0.000 1.164 4119 A CA 1.441 53.426 52.037 -0.087 0.000 0.644 4119 A CB -0.498 18.443 19.000 -0.099 0.000 0.805 4119 A HN 0.519 nan 8.150 nan 0.000 0.449 4120 I N -1.081 119.409 120.570 -0.134 0.000 2.339 4120 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 4120 I C 2.565 178.551 176.117 -0.217 0.000 1.096 4120 I CA 0.782 61.995 61.300 -0.145 0.000 1.408 4120 I CB -0.364 37.566 38.000 -0.117 0.000 1.092 4120 I HN 0.264 nan 8.210 nan 0.000 0.423 4121 Q N 1.205 120.797 119.800 -0.347 0.000 2.079 4121 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 4121 Q C 1.081 176.787 176.000 -0.490 0.000 0.974 4121 Q CA 0.928 56.396 55.803 -0.559 0.000 0.840 4121 Q CB -0.479 27.528 28.738 -1.219 0.000 0.898 4121 Q HN 0.457 nan 8.270 nan 0.000 0.430 4122 A N 1.616 124.198 122.820 -0.397 0.000 2.371 4122 A HA 0.095 4.415 4.320 -0.000 0.000 0.257 4122 A C 0.548 178.016 177.584 -0.193 0.000 1.089 4122 A CA -0.350 51.548 52.037 -0.231 0.000 0.794 4122 A CB 0.377 19.333 19.000 -0.074 0.000 1.029 4122 A HN 0.076 nan 8.150 nan 0.000 0.488 4123 D N 0.566 120.833 120.400 -0.221 0.000 2.224 4123 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 4123 D C 0.179 176.356 176.300 -0.205 0.000 0.965 4123 D CA 1.160 55.030 54.000 -0.217 0.000 0.852 4123 D CB 0.212 40.854 40.800 -0.263 0.000 0.947 4123 D HN 0.356 nan 8.370 nan 0.000 0.494 4124 R N 0.413 120.775 120.500 -0.230 0.000 2.621 4124 R HA 0.389 4.729 4.340 -0.000 0.000 0.284 4124 R C -1.047 175.273 176.300 0.034 0.000 0.998 4124 R CA -0.882 55.155 56.100 -0.105 0.000 0.895 4124 R CB 2.038 32.273 30.300 -0.108 0.000 1.195 4124 R HN -0.030 nan 8.270 nan 0.000 0.450 4125 L N 3.068 124.301 121.223 0.017 0.000 2.301 4125 L HA 0.388 4.727 4.340 -0.000 0.000 0.278 4125 L C -1.140 175.715 176.870 -0.025 0.000 1.022 4125 L CA -0.532 54.318 54.840 0.017 0.000 0.854 4125 L CB 1.422 43.464 42.059 -0.030 0.000 1.226 4125 L HN 0.303 nan 8.230 nan 0.000 0.429 4126 V N 5.806 125.700 119.914 -0.032 0.000 2.370 4126 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 4126 V C 0.021 175.946 176.094 -0.280 0.000 1.029 4126 V CA -0.624 61.514 62.300 -0.269 0.000 0.870 4126 V CB 1.480 32.979 31.823 -0.540 0.000 0.984 4126 V HN 0.472 nan 8.190 nan 0.000 0.451 4127 V N 5.742 125.449 119.914 -0.346 0.000 2.427 4127 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 4127 V C -0.566 175.315 176.094 -0.355 0.000 1.034 4127 V CA -0.426 61.755 62.300 -0.199 0.000 0.893 4127 V CB 1.336 33.104 31.823 -0.091 0.000 0.982 4127 V HN 0.659 nan 8.190 nan 0.000 0.452 4128 F N 2.883 122.811 119.950 -0.036 0.000 2.449 4128 F HA 0.841 5.368 4.527 -0.000 0.000 0.342 4128 F C 0.736 176.547 175.800 0.018 0.000 1.127 4128 F CA -0.141 57.852 58.000 -0.013 0.000 0.975 4128 F CB 2.061 41.066 39.000 0.009 0.000 1.146 4128 F HN 0.695 nan 8.300 nan 0.000 0.444 4129 G N 1.509 110.399 108.800 0.149 0.000 2.896 4129 G HA2 0.288 4.248 3.960 -0.000 0.000 0.247 4129 G HA3 0.288 4.248 3.960 -0.000 0.000 0.247 4129 G C -1.735 173.166 174.900 0.002 0.000 1.187 4129 G CA -0.402 44.738 45.100 0.066 0.000 0.837 4129 G HN 0.385 nan 8.290 nan 0.000 0.559 4130 D N 0.000 120.344 120.400 -0.094 0.000 6.856 4130 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4130 D CA 0.000 53.931 54.000 -0.115 0.000 0.868 4130 D CB 0.000 40.638 40.800 -0.271 0.000 0.688 4130 D HN 0.000 nan 8.370 nan 0.000 0.683