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 1hkn_1_D DATA FIRST_RESID 4010 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVSS 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 4010 K HA 0.000 nan 4.320 nan 0.000 0.191 4010 K C 0.000 176.598 176.600 -0.003 0.000 0.988 4010 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4010 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4011 P HA 0.180 nan 4.420 nan 0.000 0.276 4011 P C -1.363 175.927 177.300 -0.017 0.000 1.235 4011 P CA -0.056 63.030 63.100 -0.023 0.000 0.772 4011 P CB 0.743 32.422 31.700 -0.035 0.000 0.871 4012 K N 2.086 122.479 120.400 -0.011 0.000 2.395 4012 K HA 0.653 4.971 4.320 -0.002 0.000 0.245 4012 K C -0.418 176.192 176.600 0.016 0.000 1.017 4012 K CA -1.015 55.276 56.287 0.008 0.000 0.852 4012 K CB 1.829 34.347 32.500 0.029 0.000 1.311 4012 K HN 0.351 nan 8.250 nan 0.000 0.452 4013 L N 1.902 123.160 121.223 0.058 0.000 2.334 4013 L HA 0.518 4.857 4.340 -0.002 0.000 0.273 4013 L C -0.791 176.228 176.870 0.249 0.000 1.013 4013 L CA -1.002 53.920 54.840 0.137 0.000 0.816 4013 L CB 1.202 43.318 42.059 0.096 0.000 1.278 4013 L HN 0.344 nan 8.230 nan 0.000 0.431 4014 L N 2.959 124.365 121.223 0.304 0.000 2.295 4014 L HA 0.340 4.679 4.340 -0.002 0.000 0.281 4014 L C -1.006 176.156 176.870 0.487 0.000 1.018 4014 L CA -0.561 54.471 54.840 0.319 0.000 0.841 4014 L CB 1.115 43.221 42.059 0.079 0.000 1.218 4014 L HN 0.451 nan 8.230 nan 0.000 0.424 4015 Y N 3.799 124.259 120.300 0.266 0.000 2.365 4015 Y HA 0.202 4.750 4.550 -0.003 0.000 0.340 4015 Y C 0.099 175.998 175.900 -0.003 0.000 1.016 4015 Y CA -0.426 57.640 58.100 -0.056 0.000 1.196 4015 Y CB 1.030 39.401 38.460 -0.148 0.000 1.167 4015 Y HN 0.595 nan 8.280 nan 0.000 0.509 4016 C N 6.094 125.005 119.300 -0.648 0.000 2.394 4016 C HA 0.205 4.663 4.460 -0.002 0.000 0.362 4016 C C 1.824 176.277 174.990 -0.895 0.000 1.268 4016 C CA 0.354 58.868 59.018 -0.840 0.000 1.828 4016 C CB -0.590 26.747 27.740 -0.673 0.000 2.442 4016 C HN 1.091 nan 8.230 nan 0.000 0.549 4017 S N 4.105 119.477 115.700 -0.547 0.000 2.419 4017 S HA -0.143 4.325 4.470 -0.002 0.000 0.233 4017 S C 1.828 176.217 174.600 -0.352 0.000 1.016 4017 S CA 2.068 60.039 58.200 -0.382 0.000 0.974 4017 S CB -0.422 62.520 63.200 -0.429 0.000 0.786 4017 S HN 0.931 nan 8.310 nan 0.000 0.492 4018 N N 0.989 119.476 118.700 -0.355 0.000 2.013 4018 N HA -0.039 4.699 4.740 -0.002 0.000 0.195 4018 N C 1.451 176.870 175.510 -0.152 0.000 1.051 4018 N CA 1.943 54.855 53.050 -0.231 0.000 0.851 4018 N CB -0.697 37.665 38.487 -0.209 0.000 1.044 4018 N HN 0.442 nan 8.380 nan 0.000 0.422 4019 G N -2.988 105.751 108.800 -0.102 0.000 3.274 4019 G HA2 0.383 4.342 3.960 -0.002 0.000 0.250 4019 G HA3 0.383 4.342 3.960 -0.002 0.000 0.250 4019 G C 0.462 175.200 174.900 -0.271 0.000 1.024 4019 G CA 0.254 45.338 45.100 -0.026 0.000 0.840 4019 G HN 0.612 nan 8.290 nan 0.000 0.522 4020 G N 0.298 108.854 108.800 -0.407 0.000 2.182 4020 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.248 4020 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.248 4020 G C -0.180 174.339 174.900 -0.636 0.000 1.042 4020 G CA 0.066 44.843 45.100 -0.539 0.000 0.775 4020 G HN 0.722 nan 8.290 nan 0.000 0.501 4021 H N -1.253 117.519 119.070 -0.496 0.000 2.472 4021 H HA 0.660 5.214 4.556 -0.003 0.000 0.338 4021 H C -0.035 175.066 175.328 -0.378 0.000 1.133 4021 H CA -0.684 55.189 56.048 -0.293 0.000 1.216 4021 H CB 0.825 30.518 29.762 -0.117 0.000 1.497 4021 H HN 0.134 nan 8.280 nan 0.000 0.500 4022 F N 1.742 121.825 119.950 0.222 0.000 2.410 4022 F HA 0.118 4.643 4.527 -0.003 0.000 0.348 4022 F C 0.209 176.117 175.800 0.180 0.000 1.106 4022 F CA -0.844 57.285 58.000 0.214 0.000 1.163 4022 F CB 0.566 39.675 39.000 0.182 0.000 1.129 4022 F HN 0.317 nan 8.300 nan 0.000 0.516 4023 L N 4.967 126.374 121.223 0.307 0.000 2.559 4023 L HA 0.133 4.471 4.340 -0.002 0.000 0.274 4023 L C 0.039 176.981 176.870 0.120 0.000 1.205 4023 L CA 0.474 55.409 54.840 0.158 0.000 0.907 4023 L CB -0.105 41.933 42.059 -0.035 0.000 1.153 4023 L HN 0.678 nan 8.230 nan 0.000 0.490 4024 R N 5.578 126.133 120.500 0.091 0.000 2.534 4024 R HA 0.582 4.921 4.340 -0.002 0.000 0.301 4024 R C -1.316 175.009 176.300 0.042 0.000 0.961 4024 R CA -0.647 55.506 56.100 0.089 0.000 0.871 4024 R CB 0.969 31.341 30.300 0.121 0.000 1.170 4024 R HN 0.743 nan 8.270 nan 0.000 0.446 4025 I N 6.661 127.259 120.570 0.047 0.000 2.371 4025 I HA 0.213 4.381 4.170 -0.002 0.000 0.282 4025 I C -0.050 176.074 176.117 0.012 0.000 1.031 4025 I CA -0.600 60.711 61.300 0.019 0.000 1.180 4025 I CB 1.199 39.200 38.000 0.003 0.000 1.336 4025 I HN 0.465 nan 8.210 nan 0.000 0.467 4026 L N 8.007 129.199 121.223 -0.051 0.000 2.452 4026 L HA 0.189 4.528 4.340 -0.002 0.000 0.267 4026 L C -0.865 175.920 176.870 -0.142 0.000 1.188 4026 L CA -1.286 53.439 54.840 -0.191 0.000 0.821 4026 L CB 0.423 42.394 42.059 -0.147 0.000 1.102 4026 L HN 0.362 nan 8.230 nan 0.000 0.470 4027 P HA -0.183 nan 4.420 nan 0.000 0.221 4027 P C 0.473 177.758 177.300 -0.025 0.000 1.145 4027 P CA 1.170 64.226 63.100 -0.074 0.000 0.795 4027 P CB -0.039 31.620 31.700 -0.068 0.000 0.775 4028 D N -1.415 118.963 120.400 -0.036 0.000 2.349 4028 D HA 0.064 4.702 4.640 -0.002 0.000 0.224 4028 D C 1.465 177.782 176.300 0.028 0.000 1.029 4028 D CA 0.588 54.586 54.000 -0.004 0.000 0.879 4028 D CB -0.789 40.002 40.800 -0.014 0.000 0.906 4028 D HN 0.268 nan 8.370 nan 0.000 0.528 4029 G N -0.400 108.426 108.800 0.043 0.000 2.195 4029 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.246 4029 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.246 4029 G C 0.395 175.356 174.900 0.100 0.000 0.984 4029 G CA 0.218 45.380 45.100 0.104 0.000 0.633 4029 G HN 0.438 nan 8.290 nan 0.000 0.525 4030 T N 1.314 115.894 114.554 0.044 0.000 2.834 4030 T HA 0.476 4.824 4.350 -0.002 0.000 0.298 4030 T C 0.340 175.054 174.700 0.024 0.000 0.966 4030 T CA 0.194 62.313 62.100 0.033 0.000 1.141 4030 T CB 2.045 70.915 68.868 0.003 0.000 0.905 4030 T HN 0.485 nan 8.240 nan 0.000 0.535 4031 V N 5.452 125.384 119.914 0.031 0.000 2.417 4031 V HA 0.579 4.698 4.120 -0.002 0.000 0.291 4031 V C -0.155 175.941 176.094 0.003 0.000 1.024 4031 V CA -0.710 61.597 62.300 0.012 0.000 0.861 4031 V CB 1.605 33.431 31.823 0.005 0.000 0.985 4031 V HN 1.075 nan 8.190 nan 0.000 0.436 4032 D N 3.184 123.585 120.400 0.002 0.000 3.309 4032 D HA 0.650 5.289 4.640 -0.002 0.000 0.335 4032 D C -0.210 176.097 176.300 0.012 0.000 1.393 4032 D CA -0.170 53.823 54.000 -0.012 0.000 0.963 4032 D CB 1.446 42.232 40.800 -0.023 0.000 1.431 4032 D HN 0.727 nan 8.370 nan 0.000 0.583 4033 G N -1.814 106.976 108.800 -0.017 0.000 2.619 4033 G HA2 0.565 4.523 3.960 -0.002 0.000 0.296 4033 G HA3 0.565 4.523 3.960 -0.002 0.000 0.296 4033 G C -1.464 173.539 174.900 0.172 0.000 1.334 4033 G CA -0.436 44.710 45.100 0.076 0.000 0.934 4033 G HN 0.572 nan 8.290 nan 0.000 0.476 4034 T N -1.032 113.709 114.554 0.311 0.000 2.894 4034 T HA 0.443 4.791 4.350 -0.002 0.000 0.309 4034 T C 0.604 175.521 174.700 0.362 0.000 1.208 4034 T CA -0.619 61.680 62.100 0.331 0.000 1.016 4034 T CB 1.736 70.741 68.868 0.228 0.000 1.192 4034 T HN 0.411 nan 8.240 nan 0.000 0.491 4035 R N 0.885 121.538 120.500 0.255 0.000 2.280 4035 R HA 0.140 4.478 4.340 -0.002 0.000 0.195 4035 R C -0.069 176.410 176.300 0.298 0.000 0.935 4035 R CA -0.138 56.110 56.100 0.247 0.000 1.033 4035 R CB 0.159 30.495 30.300 0.060 0.000 0.964 4035 R HN 0.494 nan 8.270 nan 0.000 0.489 4036 D N 1.414 121.940 120.400 0.209 0.000 2.348 4036 D HA 0.002 4.641 4.640 -0.002 0.000 0.259 4036 D C 0.605 176.944 176.300 0.064 0.000 1.296 4036 D CA 0.157 54.229 54.000 0.121 0.000 0.931 4036 D CB 0.596 41.450 40.800 0.090 0.000 1.067 4036 D HN -0.007 nan 8.370 nan 0.000 0.503 4037 R N 1.419 121.909 120.500 -0.018 0.000 2.241 4037 R HA -0.087 4.252 4.340 -0.002 0.000 0.224 4037 R C 1.846 178.047 176.300 -0.166 0.000 1.101 4037 R CA 1.130 57.094 56.100 -0.227 0.000 0.995 4037 R CB 0.015 30.170 30.300 -0.242 0.000 0.870 4037 R HN 0.391 nan 8.270 nan 0.000 0.463 4038 S N -0.142 115.511 115.700 -0.077 0.000 2.593 4038 S HA -0.028 4.441 4.470 -0.002 0.000 0.217 4038 S C 0.556 175.124 174.600 -0.054 0.000 0.966 4038 S CA -0.399 57.761 58.200 -0.066 0.000 0.914 4038 S CB 0.090 63.266 63.200 -0.039 0.000 0.776 4038 S HN 0.107 nan 8.310 nan 0.000 0.523 4039 D N 1.897 122.280 120.400 -0.029 0.000 2.487 4039 D HA -0.003 4.636 4.640 -0.002 0.000 0.243 4039 D C 0.668 176.927 176.300 -0.068 0.000 1.154 4039 D CA 0.180 54.182 54.000 0.004 0.000 0.876 4039 D CB 0.846 41.692 40.800 0.076 0.000 1.161 4039 D HN 0.202 nan 8.370 nan 0.000 0.478 4040 Q N 2.606 122.310 119.800 -0.161 0.000 2.369 4040 Q HA -0.132 4.207 4.340 -0.002 0.000 0.206 4040 Q C 0.942 176.689 176.000 -0.422 0.000 0.963 4040 Q CA 1.126 56.733 55.803 -0.326 0.000 0.894 4040 Q CB -0.221 28.247 28.738 -0.449 0.000 0.965 4040 Q HN 0.644 nan 8.270 nan 0.000 0.475 4041 H N -0.278 118.787 119.070 -0.007 0.000 2.526 4041 H HA 0.143 4.697 4.556 -0.003 0.000 0.274 4041 H C 1.658 176.986 175.328 0.000 0.000 0.999 4041 H CA 0.160 56.205 56.048 -0.005 0.000 1.157 4041 H CB -0.038 29.727 29.762 0.005 0.000 1.407 4041 H HN 0.265 nan 8.280 nan 0.000 0.568 4042 I N -2.356 118.245 120.570 0.052 0.000 3.956 4042 I HA 0.116 4.284 4.170 -0.002 0.000 0.333 4042 I C -0.017 176.102 176.117 0.003 0.000 1.302 4042 I CA -0.173 61.164 61.300 0.061 0.000 1.122 4042 I CB 0.254 38.309 38.000 0.091 0.000 1.013 4042 I HN -0.046 nan 8.210 nan 0.000 0.405 4043 Q N 3.493 123.268 119.800 -0.042 0.000 2.307 4043 Q HA 0.472 4.810 4.340 -0.002 0.000 0.261 4043 Q C -0.715 175.253 176.000 -0.054 0.000 1.051 4043 Q CA 0.395 56.162 55.803 -0.060 0.000 0.911 4043 Q CB 1.856 30.544 28.738 -0.083 0.000 1.227 4043 Q HN 0.493 nan 8.270 nan 0.000 0.418 4044 L N 1.492 122.686 121.223 -0.048 0.000 2.323 4044 L HA 0.517 4.856 4.340 -0.002 0.000 0.265 4044 L C -0.183 176.652 176.870 -0.060 0.000 1.012 4044 L CA -0.889 53.912 54.840 -0.066 0.000 0.820 4044 L CB 1.910 43.921 42.059 -0.080 0.000 1.334 4044 L HN 0.442 nan 8.230 nan 0.000 0.427 4045 Q N 1.692 121.447 119.800 -0.075 0.000 2.309 4045 Q HA 0.512 4.851 4.340 -0.002 0.000 0.270 4045 Q C -1.827 174.156 176.000 -0.029 0.000 1.023 4045 Q CA -0.732 55.042 55.803 -0.048 0.000 0.758 4045 Q CB 1.817 30.520 28.738 -0.057 0.000 1.247 4045 Q HN 0.435 nan 8.270 nan 0.000 0.455 4046 L N 2.548 123.777 121.223 0.009 0.000 2.276 4046 L HA 0.464 4.803 4.340 -0.002 0.000 0.286 4046 L C -0.418 176.508 176.870 0.094 0.000 1.061 4046 L CA 0.307 55.179 54.840 0.054 0.000 0.807 4046 L CB 1.816 43.914 42.059 0.065 0.000 1.177 4046 L HN 0.567 nan 8.230 nan 0.000 0.429 4047 S N 1.856 117.651 115.700 0.158 0.000 2.501 4047 S HA 0.770 5.239 4.470 -0.002 0.000 0.301 4047 S C -0.138 174.570 174.600 0.180 0.000 1.096 4047 S CA -0.693 57.616 58.200 0.182 0.000 1.063 4047 S CB 1.746 65.101 63.200 0.259 0.000 1.042 4047 S HN 0.646 nan 8.310 nan 0.000 0.494 4048 A N 2.155 125.054 122.820 0.131 0.000 2.582 4048 A HA 0.351 4.670 4.320 -0.002 0.000 0.336 4048 A C 0.991 178.625 177.584 0.084 0.000 1.445 4048 A CA -0.564 51.528 52.037 0.091 0.000 0.997 4048 A CB -0.130 18.911 19.000 0.069 0.000 1.148 4048 A HN 0.987 nan 8.150 nan 0.000 0.514 4049 E N 2.351 122.587 120.200 0.060 0.000 1.998 4049 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 4049 E C 0.562 177.176 176.600 0.024 0.000 1.003 4049 E CA 1.573 58.005 56.400 0.054 0.000 0.829 4049 E CB 0.094 29.760 29.700 -0.057 0.000 0.777 4049 E HN 0.622 nan 8.360 nan 0.000 0.460 4050 S N -0.594 115.100 115.700 -0.011 0.000 2.786 4050 S HA 0.359 4.827 4.470 -0.002 0.000 0.307 4050 S C -0.768 173.831 174.600 -0.001 0.000 1.121 4050 S CA -0.848 57.348 58.200 -0.007 0.000 0.975 4050 S CB 1.924 65.109 63.200 -0.024 0.000 1.220 4050 S HN 0.148 nan 8.310 nan 0.000 0.550 4051 V N 2.037 121.950 119.914 -0.002 0.000 2.403 4051 V HA 0.449 4.568 4.120 -0.002 0.000 0.265 4051 V C 1.304 177.397 176.094 -0.001 0.000 1.034 4051 V CA 1.065 63.366 62.300 0.003 0.000 1.036 4051 V CB -0.554 31.270 31.823 0.000 0.000 1.032 4051 V HN 1.262 nan 8.190 nan 0.000 0.478 4052 G N 4.154 112.959 108.800 0.009 0.000 2.195 4052 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.246 4052 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.246 4052 G C 0.002 174.912 174.900 0.016 0.000 0.984 4052 G CA -0.058 45.048 45.100 0.009 0.000 0.633 4052 G HN 0.641 nan 8.290 nan 0.000 0.525 4053 E N 0.494 120.694 120.200 0.000 0.000 2.133 4053 E HA 0.542 4.890 4.350 -0.002 0.000 0.274 4053 E C 0.166 176.753 176.600 -0.021 0.000 0.930 4053 E CA -0.342 56.043 56.400 -0.026 0.000 0.770 4053 E CB 2.492 32.138 29.700 -0.089 0.000 1.104 4053 E HN 0.778 nan 8.360 nan 0.000 0.403 4054 V N 0.424 120.359 119.914 0.035 0.000 3.074 4054 V HA 0.563 4.682 4.120 -0.002 0.000 0.314 4054 V C -1.275 174.859 176.094 0.066 0.000 1.117 4054 V CA -0.902 61.445 62.300 0.078 0.000 1.014 4054 V CB 1.293 33.235 31.823 0.198 0.000 1.057 4054 V HN 0.485 nan 8.190 nan 0.000 0.438 4055 Y N 1.603 122.021 120.300 0.196 0.000 2.377 4055 Y HA 0.738 5.286 4.550 -0.003 0.000 0.339 4055 Y C 0.084 176.065 175.900 0.135 0.000 1.011 4055 Y CA -1.185 57.062 58.100 0.244 0.000 1.093 4055 Y CB 1.983 40.631 38.460 0.313 0.000 1.201 4055 Y HN 0.580 nan 8.280 nan 0.000 0.455 4056 I N 4.386 125.117 120.570 0.267 0.000 2.382 4056 I HA 0.337 4.506 4.170 -0.002 0.000 0.285 4056 I C -0.456 175.615 176.117 -0.077 0.000 1.007 4056 I CA -0.690 60.610 61.300 -0.000 0.000 1.142 4056 I CB 1.127 39.010 38.000 -0.195 0.000 1.289 4056 I HN 0.389 nan 8.210 nan 0.000 0.453 4057 K N 4.450 124.735 120.400 -0.191 0.000 2.259 4057 K HA 0.423 4.742 4.320 -0.002 0.000 0.252 4057 K C -0.427 176.031 176.600 -0.236 0.000 0.936 4057 K CA -0.436 55.622 56.287 -0.383 0.000 0.810 4057 K CB 2.154 34.240 32.500 -0.689 0.000 1.143 4057 K HN 0.515 nan 8.250 nan 0.000 0.427 4058 S N 1.372 116.950 115.700 -0.203 0.000 2.531 4058 S HA 0.017 4.486 4.470 -0.002 0.000 0.279 4058 S C 1.024 175.555 174.600 -0.115 0.000 1.305 4058 S CA -0.179 57.955 58.200 -0.110 0.000 1.058 4058 S CB 0.494 63.668 63.200 -0.044 0.000 0.899 4058 S HN 0.681 nan 8.310 nan 0.000 0.493 4059 T N 1.364 115.863 114.554 -0.091 0.000 3.129 4059 T HA 0.162 4.510 4.350 -0.002 0.000 0.251 4059 T C 1.065 175.723 174.700 -0.070 0.000 1.117 4059 T CA 0.482 62.533 62.100 -0.082 0.000 1.034 4059 T CB -0.001 68.823 68.868 -0.072 0.000 0.968 4059 T HN 0.651 nan 8.240 nan 0.000 0.526 4060 E N 2.049 122.210 120.200 -0.065 0.000 2.206 4060 E HA 0.025 4.373 4.350 -0.002 0.000 0.195 4060 E C 2.044 178.639 176.600 -0.010 0.000 0.935 4060 E CA 1.175 57.537 56.400 -0.063 0.000 0.875 4060 E CB 0.024 29.641 29.700 -0.139 0.000 0.841 4060 E HN 0.553 nan 8.360 nan 0.000 0.477 4061 T N -4.065 110.499 114.554 0.016 0.000 2.975 4061 T HA 0.353 4.701 4.350 -0.002 0.000 0.257 4061 T C 1.509 176.210 174.700 0.002 0.000 1.003 4061 T CA 0.444 62.564 62.100 0.034 0.000 0.932 4061 T CB 0.612 69.525 68.868 0.076 0.000 1.087 4061 T HN 0.337 nan 8.240 nan 0.000 0.512 4062 G N 1.541 110.313 108.800 -0.046 0.000 2.184 4062 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.264 4062 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.264 4062 G C -0.086 174.750 174.900 -0.106 0.000 0.975 4062 G CA 0.248 45.297 45.100 -0.086 0.000 0.642 4062 G HN 0.706 nan 8.290 nan 0.000 0.536 4063 Q N -0.713 119.053 119.800 -0.057 0.000 2.373 4063 Q HA 0.521 4.859 4.340 -0.002 0.000 0.255 4063 Q C -0.522 175.419 176.000 -0.099 0.000 0.980 4063 Q CA -0.142 55.670 55.803 0.014 0.000 0.882 4063 Q CB 0.633 29.397 28.738 0.043 0.000 1.249 4063 Q HN 0.405 nan 8.270 nan 0.000 0.438 4064 Y N 0.770 121.054 120.300 -0.027 0.000 2.342 4064 Y HA 0.254 4.802 4.550 -0.003 0.000 0.334 4064 Y C -0.003 175.875 175.900 -0.036 0.000 1.067 4064 Y CA -0.940 57.150 58.100 -0.017 0.000 1.128 4064 Y CB 0.812 39.261 38.460 -0.019 0.000 1.200 4064 Y HN 0.511 nan 8.280 nan 0.000 0.464 4065 L N 3.037 124.324 121.223 0.108 0.000 2.461 4065 L HA 0.610 4.948 4.340 -0.002 0.000 0.272 4065 L C -0.219 176.746 176.870 0.158 0.000 1.197 4065 L CA 0.272 55.127 54.840 0.026 0.000 0.836 4065 L CB 0.016 42.012 42.059 -0.105 0.000 1.105 4065 L HN 0.753 nan 8.230 nan 0.000 0.477 4066 A N 5.707 128.499 122.820 -0.046 0.000 2.610 4066 A HA 0.710 5.029 4.320 -0.002 0.000 0.291 4066 A C -1.343 176.228 177.584 -0.022 0.000 1.086 4066 A CA -0.624 51.348 52.037 -0.109 0.000 0.677 4066 A CB 1.266 19.851 19.000 -0.692 0.000 1.278 4066 A HN 0.790 nan 8.150 nan 0.000 0.414 4067 M N 2.132 121.823 119.600 0.152 0.000 2.204 4067 M HA 0.439 4.917 4.480 -0.002 0.000 0.293 4067 M C -1.263 175.224 176.300 0.313 0.000 0.994 4067 M CA -0.561 54.896 55.300 0.261 0.000 0.925 4067 M CB 1.399 34.161 32.600 0.270 0.000 1.577 4067 M HN 0.971 nan 8.290 nan 0.000 0.439 4068 D N 2.228 122.850 120.400 0.370 0.000 2.433 4068 D HA 0.179 4.818 4.640 -0.002 0.000 0.255 4068 D C 1.132 177.528 176.300 0.160 0.000 1.226 4068 D CA 0.180 54.342 54.000 0.270 0.000 1.015 4068 D CB 0.357 41.224 40.800 0.111 0.000 1.091 4068 D HN 0.717 nan 8.370 nan 0.000 0.527 4069 T N -3.237 111.447 114.554 0.216 0.000 2.822 4069 T HA -0.197 4.152 4.350 -0.002 0.000 0.270 4069 T C 0.790 175.690 174.700 0.332 0.000 1.064 4069 T CA 1.284 63.579 62.100 0.326 0.000 1.131 4069 T CB -0.399 68.624 68.868 0.257 0.000 0.858 4069 T HN 0.388 nan 8.240 nan 0.000 0.483 4070 D N 1.129 121.618 120.400 0.148 0.000 2.340 4070 D HA 0.233 4.871 4.640 -0.002 0.000 0.220 4070 D C 1.638 177.780 176.300 -0.262 0.000 1.039 4070 D CA 0.789 54.814 54.000 0.042 0.000 0.866 4070 D CB -0.076 40.725 40.800 0.001 0.000 0.913 4070 D HN 0.669 nan 8.370 nan 0.000 0.523 4071 G N 1.028 109.641 108.800 -0.312 0.000 2.136 4071 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 4071 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 4071 G C 0.038 174.765 174.900 -0.288 0.000 0.989 4071 G CA -0.276 44.420 45.100 -0.672 0.000 0.682 4071 G HN 0.291 nan 8.290 nan 0.000 0.522 4072 L N 1.062 122.227 121.223 -0.098 0.000 2.312 4072 L HA 0.625 4.963 4.340 -0.002 0.000 0.281 4072 L C 0.863 177.809 176.870 0.126 0.000 1.070 4072 L CA -0.476 54.359 54.840 -0.008 0.000 0.805 4072 L CB 1.027 43.088 42.059 0.002 0.000 1.174 4072 L HN 0.171 nan 8.230 nan 0.000 0.434 4073 L N 6.073 127.360 121.223 0.107 0.000 2.417 4073 L HA 0.279 4.618 4.340 -0.002 0.000 0.268 4073 L C -0.667 176.338 176.870 0.224 0.000 1.158 4073 L CA -0.208 54.715 54.840 0.138 0.000 0.819 4073 L CB 0.666 42.754 42.059 0.048 0.000 1.112 4073 L HN 0.628 nan 8.230 nan 0.000 0.458 4074 Y N 0.057 120.398 120.300 0.068 0.000 2.656 4074 Y HA 0.697 5.246 4.550 -0.002 0.000 0.334 4074 Y C -0.333 175.613 175.900 0.077 0.000 1.179 4074 Y CA -1.385 56.748 58.100 0.055 0.000 1.050 4074 Y CB 1.164 39.654 38.460 0.050 0.000 1.308 4074 Y HN 0.472 nan 8.280 nan 0.000 0.456 4075 G N 1.121 110.002 108.800 0.135 0.000 2.325 4075 G HA2 0.446 4.404 3.960 -0.002 0.000 0.298 4075 G HA3 0.446 4.404 3.960 -0.002 0.000 0.298 4075 G C -1.175 173.822 174.900 0.162 0.000 1.134 4075 G CA -0.544 44.588 45.100 0.053 0.000 0.876 4075 G HN 0.684 nan 8.290 nan 0.000 0.452 4076 S N 1.474 117.215 115.700 0.068 0.000 2.454 4076 S HA 0.238 4.707 4.470 -0.002 0.000 0.306 4076 S C 1.078 175.790 174.600 0.187 0.000 1.100 4076 S CA -0.631 57.683 58.200 0.190 0.000 1.087 4076 S CB 1.593 64.865 63.200 0.120 0.000 1.019 4076 S HN 0.635 nan 8.310 nan 0.000 0.480 4077 Q N 1.655 121.553 119.800 0.163 0.000 2.369 4077 Q HA 0.037 4.375 4.340 -0.002 0.000 0.206 4077 Q C 0.319 176.398 176.000 0.132 0.000 0.963 4077 Q CA 0.781 56.669 55.803 0.141 0.000 0.894 4077 Q CB 0.165 28.961 28.738 0.097 0.000 0.965 4077 Q HN 0.830 nan 8.270 nan 0.000 0.475 4078 T N -1.282 113.311 114.554 0.065 0.000 2.886 4078 T HA 0.424 4.773 4.350 -0.002 0.000 0.292 4078 T C -2.878 171.679 174.700 -0.238 0.000 1.012 4078 T CA -2.333 59.724 62.100 -0.070 0.000 0.982 4078 T CB 2.230 71.072 68.868 -0.043 0.000 1.018 4078 T HN -0.183 nan 8.240 nan 0.000 0.451 4079 P HA 0.206 nan 4.420 nan 0.000 0.271 4079 P C -0.869 176.279 177.300 -0.254 0.000 1.226 4079 P CA -0.139 62.534 63.100 -0.711 0.000 0.765 4079 P CB 0.412 31.375 31.700 -1.228 0.000 0.835 4080 N N 1.449 120.095 118.700 -0.089 0.000 2.831 4080 N HA 0.141 4.880 4.740 -0.002 0.000 0.276 4080 N C 0.791 176.324 175.510 0.038 0.000 1.416 4080 N CA -0.902 52.146 53.050 -0.004 0.000 0.799 4080 N CB 1.236 39.738 38.487 0.025 0.000 1.554 4080 N HN 0.300 nan 8.380 nan 0.000 0.541 4081 E N -0.089 120.122 120.200 0.018 0.000 2.331 4081 E HA -0.209 4.140 4.350 -0.002 0.000 0.199 4081 E C 0.554 177.131 176.600 -0.038 0.000 1.008 4081 E CA 1.330 57.721 56.400 -0.015 0.000 0.843 4081 E CB -0.317 29.366 29.700 -0.029 0.000 0.761 4081 E HN 0.599 nan 8.360 nan 0.000 0.507 4082 E N -0.164 120.044 120.200 0.013 0.000 2.481 4082 E HA -0.011 4.338 4.350 -0.002 0.000 0.195 4082 E C 1.133 177.658 176.600 -0.125 0.000 1.047 4082 E CA 0.410 56.817 56.400 0.012 0.000 0.867 4082 E CB 0.164 29.964 29.700 0.167 0.000 0.858 4082 E HN 0.374 nan 8.360 nan 0.000 0.513 4083 C N 0.737 120.003 119.300 -0.057 0.000 2.791 4083 C HA 0.251 4.710 4.460 -0.002 0.000 0.270 4083 C C 0.945 175.922 174.990 -0.022 0.000 1.257 4083 C CA -0.486 58.573 59.018 0.068 0.000 1.699 4083 C CB -0.732 27.164 27.740 0.261 0.000 1.904 4083 C HN 0.235 nan 8.230 nan 0.000 0.603 4084 L N 0.968 121.992 121.223 -0.331 0.000 2.312 4084 L HA 0.505 4.843 4.340 -0.002 0.000 0.281 4084 L C -0.712 175.784 176.870 -0.623 0.000 1.070 4084 L CA 0.129 54.712 54.840 -0.429 0.000 0.805 4084 L CB 0.757 42.594 42.059 -0.369 0.000 1.174 4084 L HN 0.122 nan 8.230 nan 0.000 0.434 4085 F N 2.463 122.388 119.950 -0.041 0.000 2.576 4085 F HA 0.464 4.989 4.527 -0.003 0.000 0.313 4085 F C -0.304 175.526 175.800 0.049 0.000 1.078 4085 F CA -0.673 57.358 58.000 0.052 0.000 0.921 4085 F CB 1.718 40.806 39.000 0.147 0.000 1.232 4085 F HN 0.128 nan 8.300 nan 0.000 0.459 4086 L N 2.338 123.687 121.223 0.210 0.000 2.278 4086 L HA 0.359 4.698 4.340 -0.002 0.000 0.287 4086 L C 0.001 176.925 176.870 0.090 0.000 1.072 4086 L CA -0.283 54.613 54.840 0.093 0.000 0.819 4086 L CB 0.939 43.007 42.059 0.015 0.000 1.176 4086 L HN 0.641 nan 8.230 nan 0.000 0.435 4087 E N 4.002 124.226 120.200 0.040 0.000 2.167 4087 E HA 0.372 4.721 4.350 -0.002 0.000 0.284 4087 E C -0.901 175.622 176.600 -0.129 0.000 1.016 4087 E CA -0.803 55.508 56.400 -0.147 0.000 0.817 4087 E CB 0.817 30.503 29.700 -0.024 0.000 1.080 4087 E HN 0.414 nan 8.360 nan 0.000 0.397 4088 R N 3.530 123.926 120.500 -0.174 0.000 2.513 4088 R HA 0.387 4.725 4.340 -0.002 0.000 0.301 4088 R C -0.779 175.496 176.300 -0.042 0.000 0.968 4088 R CA -0.610 55.458 56.100 -0.054 0.000 0.872 4088 R CB 1.433 31.750 30.300 0.027 0.000 1.177 4088 R HN 0.565 nan 8.270 nan 0.000 0.444 4089 L N 2.584 123.800 121.223 -0.012 0.000 2.371 4089 L HA 0.299 4.638 4.340 -0.002 0.000 0.272 4089 L C -0.067 176.837 176.870 0.058 0.000 1.124 4089 L CA -0.132 54.714 54.840 0.010 0.000 0.816 4089 L CB 0.754 42.805 42.059 -0.014 0.000 1.129 4089 L HN 0.521 nan 8.230 nan 0.000 0.448 4090 E N 2.488 122.744 120.200 0.095 0.000 2.259 4090 E HA 0.090 4.439 4.350 -0.002 0.000 0.257 4090 E C 0.206 176.871 176.600 0.107 0.000 0.998 4090 E CA -0.481 55.995 56.400 0.125 0.000 0.866 4090 E CB 1.138 30.921 29.700 0.139 0.000 1.220 4090 E HN 0.586 nan 8.360 nan 0.000 0.415 4091 E N 0.695 120.958 120.200 0.106 0.000 2.209 4091 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 4091 E C 0.451 177.143 176.600 0.153 0.000 0.993 4091 E CA 1.123 57.583 56.400 0.101 0.000 0.819 4091 E CB -0.038 29.709 29.700 0.078 0.000 0.745 4091 E HN 0.470 nan 8.360 nan 0.000 0.477 4092 N N -1.438 117.371 118.700 0.183 0.000 2.376 4092 N HA 0.025 4.764 4.740 -0.002 0.000 0.249 4092 N C -0.473 175.342 175.510 0.507 0.000 1.140 4092 N CA -0.069 53.148 53.050 0.279 0.000 0.870 4092 N CB 0.273 38.840 38.487 0.134 0.000 1.124 4092 N HN 0.088 nan 8.380 nan 0.000 0.505 4093 H N -2.059 117.125 119.070 0.189 0.000 3.906 4093 H HA -0.231 4.324 4.556 -0.001 0.000 0.179 4093 H C -0.903 174.505 175.328 0.134 0.000 0.941 4093 H CA 1.217 57.348 56.048 0.139 0.000 1.232 4093 H CB -1.849 27.969 29.762 0.093 0.000 1.037 4093 H HN 0.523 nan 8.280 nan 0.000 0.362 4094 Y N 0.585 120.979 120.300 0.156 0.000 2.316 4094 Y HA 0.361 4.910 4.550 -0.003 0.000 0.324 4094 Y C 1.088 177.052 175.900 0.108 0.000 1.267 4094 Y CA -0.570 57.613 58.100 0.138 0.000 1.311 4094 Y CB 0.728 39.242 38.460 0.091 0.000 1.267 4094 Y HN 0.100 nan 8.280 nan 0.000 0.516 4095 N N -0.272 118.592 118.700 0.272 0.000 2.471 4095 N HA 0.468 5.206 4.740 -0.002 0.000 0.288 4095 N C -0.990 174.615 175.510 0.158 0.000 1.220 4095 N CA -0.651 52.469 53.050 0.116 0.000 0.893 4095 N CB 1.789 40.259 38.487 -0.028 0.000 1.256 4095 N HN 0.610 nan 8.380 nan 0.000 0.534 4096 T N -2.244 112.287 114.554 -0.039 0.000 2.906 4096 T HA 0.669 5.017 4.350 -0.002 0.000 0.295 4096 T C -1.402 173.219 174.700 -0.132 0.000 1.061 4096 T CA -0.586 61.620 62.100 0.178 0.000 1.000 4096 T CB 0.863 69.952 68.868 0.369 0.000 1.103 4096 T HN 0.309 nan 8.240 nan 0.000 0.486 4097 Y N 0.853 121.382 120.300 0.381 0.000 2.329 4097 Y HA 0.591 5.139 4.550 -0.003 0.000 0.328 4097 Y C -0.132 175.943 175.900 0.292 0.000 0.992 4097 Y CA -1.206 57.033 58.100 0.232 0.000 1.151 4097 Y CB 1.399 39.834 38.460 -0.043 0.000 1.150 4097 Y HN 0.611 nan 8.280 nan 0.000 0.450 4098 I N 2.077 122.821 120.570 0.291 0.000 2.392 4098 I HA 0.246 4.415 4.170 -0.002 0.000 0.295 4098 I C 0.344 176.637 176.117 0.293 0.000 0.985 4098 I CA -0.847 60.508 61.300 0.091 0.000 1.221 4098 I CB 1.764 39.617 38.000 -0.244 0.000 1.366 4098 I HN 0.538 nan 8.210 nan 0.000 0.467 4099 S N 5.537 121.406 115.700 0.281 0.000 2.515 4099 S HA -0.001 4.467 4.470 -0.002 0.000 0.285 4099 S C 1.168 175.742 174.600 -0.044 0.000 1.265 4099 S CA -0.136 58.108 58.200 0.074 0.000 1.079 4099 S CB 0.382 63.718 63.200 0.226 0.000 0.877 4099 S HN 0.745 nan 8.310 nan 0.000 0.493 4100 K N 4.601 124.887 120.400 -0.189 0.000 2.009 4100 K HA -0.144 4.175 4.320 -0.002 0.000 0.210 4100 K C 2.055 178.575 176.600 -0.133 0.000 1.049 4100 K CA 1.633 57.831 56.287 -0.148 0.000 0.929 4100 K CB -0.257 32.130 32.500 -0.188 0.000 0.714 4100 K HN 0.721 nan 8.250 nan 0.000 0.440 4101 K N -0.403 119.925 120.400 -0.121 0.000 2.281 4101 K HA -0.164 4.154 4.320 -0.002 0.000 0.203 4101 K C 0.091 176.433 176.600 -0.430 0.000 1.046 4101 K CA 1.552 57.718 56.287 -0.202 0.000 0.938 4101 K CB 0.024 32.453 32.500 -0.118 0.000 0.737 4101 K HN 0.374 nan 8.250 nan 0.000 0.458 4102 H N -1.822 117.151 119.070 -0.161 0.000 2.637 4102 H HA 0.297 4.852 4.556 -0.002 0.000 0.245 4102 H C 0.615 175.779 175.328 -0.274 0.000 1.190 4102 H CA 0.149 56.025 56.048 -0.286 0.000 0.934 4102 H CB 1.024 30.563 29.762 -0.371 0.000 1.950 4102 H HN 0.184 nan 8.280 nan 0.000 0.614 4103 A N 1.242 123.986 122.820 -0.127 0.000 1.940 4103 A HA -0.212 4.106 4.320 -0.002 0.000 0.219 4103 A C 2.292 179.777 177.584 -0.166 0.000 1.176 4103 A CA 1.788 53.742 52.037 -0.138 0.000 0.631 4103 A CB -0.067 18.858 19.000 -0.125 0.000 0.814 4103 A HN 0.596 nan 8.150 nan 0.000 0.446 4104 E N 1.060 121.153 120.200 -0.178 0.000 2.118 4104 E HA -0.245 4.103 4.350 -0.002 0.000 0.195 4104 E C 1.421 177.918 176.600 -0.172 0.000 0.992 4104 E CA 1.648 57.952 56.400 -0.160 0.000 0.804 4104 E CB -0.521 29.084 29.700 -0.158 0.000 0.741 4104 E HN 0.694 nan 8.360 nan 0.000 0.458 4105 K N 0.355 120.590 120.400 -0.276 0.000 2.432 4105 K HA 0.020 4.338 4.320 -0.002 0.000 0.196 4105 K C 0.163 176.695 176.600 -0.114 0.000 1.038 4105 K CA 0.374 56.469 56.287 -0.319 0.000 0.986 4105 K CB -0.132 31.830 32.500 -0.897 0.000 0.782 4105 K HN 0.048 nan 8.250 nan 0.000 0.485 4106 N N -0.025 118.602 118.700 -0.121 0.000 2.780 4106 N HA -0.138 4.601 4.740 -0.002 0.000 0.248 4106 N C -1.501 174.040 175.510 0.052 0.000 1.102 4106 N CA 0.729 53.708 53.050 -0.120 0.000 0.697 4106 N CB -1.183 37.315 38.487 0.019 0.000 1.028 4106 N HN 0.246 nan 8.380 nan 0.000 0.554 4107 W N 1.013 122.250 121.300 -0.106 0.000 2.485 4107 W HA 0.381 5.040 4.660 -0.002 0.000 0.315 4107 W C 0.658 177.173 176.519 -0.007 0.000 1.304 4107 W CA -0.312 57.049 57.345 0.026 0.000 1.345 4107 W CB -0.681 28.806 29.460 0.045 0.000 1.368 4107 W HN -0.021 nan 8.180 nan 0.000 0.497 4108 F N 1.524 121.672 119.950 0.329 0.000 2.403 4108 F HA 0.388 4.915 4.527 -0.001 0.000 0.326 4108 F C 0.570 176.513 175.800 0.239 0.000 1.081 4108 F CA -1.091 57.081 58.000 0.287 0.000 1.041 4108 F CB 0.445 39.594 39.000 0.248 0.000 1.234 4108 F HN -0.272 nan 8.300 nan 0.000 0.503 4109 V N 1.530 121.703 119.914 0.432 0.000 2.555 4109 V HA 0.620 4.738 4.120 -0.002 0.000 0.286 4109 V C 0.385 176.707 176.094 0.381 0.000 1.044 4109 V CA 0.108 62.526 62.300 0.198 0.000 1.026 4109 V CB 0.565 32.286 31.823 -0.171 0.000 0.981 4109 V HN 0.894 nan 8.190 nan 0.000 0.480 4110 G N 4.502 113.481 108.800 0.298 0.000 2.703 4110 G HA2 0.649 4.608 3.960 -0.002 0.000 0.294 4110 G HA3 0.649 4.608 3.960 -0.002 0.000 0.294 4110 G C -1.781 173.235 174.900 0.193 0.000 1.451 4110 G CA -0.725 44.568 45.100 0.322 0.000 0.869 4110 G HN 0.574 nan 8.290 nan 0.000 0.516 4111 L N 0.722 122.011 121.223 0.111 0.000 2.354 4111 L HA 0.530 4.868 4.340 -0.002 0.000 0.269 4111 L C 0.373 177.198 176.870 -0.074 0.000 1.005 4111 L CA -1.059 53.783 54.840 0.004 0.000 0.819 4111 L CB 2.453 44.505 42.059 -0.011 0.000 1.311 4111 L HN 0.433 nan 8.230 nan 0.000 0.423 4112 K N 1.033 121.377 120.400 -0.093 0.000 2.118 4112 K HA 0.207 4.526 4.320 -0.002 0.000 0.240 4112 K C 0.625 177.162 176.600 -0.104 0.000 1.035 4112 K CA -0.780 55.453 56.287 -0.090 0.000 0.899 4112 K CB 0.769 33.222 32.500 -0.079 0.000 1.085 4112 K HN 0.377 nan 8.250 nan 0.000 0.498 4113 K N 1.257 121.621 120.400 -0.061 0.000 2.209 4113 K HA -0.127 4.191 4.320 -0.002 0.000 0.204 4113 K C 1.221 177.851 176.600 0.050 0.000 1.048 4113 K CA 1.449 57.732 56.287 -0.007 0.000 0.940 4113 K CB -0.389 32.103 32.500 -0.013 0.000 0.729 4113 K HN 0.586 nan 8.250 nan 0.000 0.451 4114 N N -0.686 117.991 118.700 -0.039 0.000 2.314 4114 N HA 0.033 4.772 4.740 -0.002 0.000 0.200 4114 N C 0.984 176.356 175.510 -0.230 0.000 1.135 4114 N CA 0.813 53.842 53.050 -0.035 0.000 0.835 4114 N CB 0.503 38.972 38.487 -0.030 0.000 0.989 4114 N HN 0.183 nan 8.380 nan 0.000 0.478 4115 G N -1.198 107.226 108.800 -0.627 0.000 2.241 4115 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.244 4115 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.244 4115 G C 0.150 174.824 174.900 -0.376 0.000 0.998 4115 G CA 0.244 44.763 45.100 -0.968 0.000 0.621 4115 G HN 0.445 nan 8.290 nan 0.000 0.519 4116 S N -0.026 115.545 115.700 -0.215 0.000 2.584 4116 S HA 0.403 4.872 4.470 -0.002 0.000 0.270 4116 S C 1.038 175.585 174.600 -0.088 0.000 1.346 4116 S CA 0.220 58.351 58.200 -0.115 0.000 1.018 4116 S CB 1.224 64.377 63.200 -0.078 0.000 0.899 4116 S HN 1.291 nan 8.310 nan 0.000 0.542 4117 C N 2.596 121.867 119.300 -0.049 0.000 2.662 4117 C HA 0.421 4.880 4.460 -0.002 0.000 0.420 4117 C C 0.253 175.226 174.990 -0.028 0.000 1.314 4117 C CA -0.339 58.665 59.018 -0.023 0.000 1.963 4117 C CB -0.536 27.198 27.740 -0.009 0.000 2.686 4117 C HN 0.805 nan 8.230 nan 0.000 0.609 4118 K N 4.358 124.752 120.400 -0.010 0.000 2.281 4118 K HA 0.404 4.723 4.320 -0.002 0.000 0.272 4118 K C 0.118 176.693 176.600 -0.043 0.000 1.048 4118 K CA -0.047 56.228 56.287 -0.021 0.000 0.898 4118 K CB 0.282 32.783 32.500 0.002 0.000 1.128 4118 K HN 0.794 nan 8.250 nan 0.000 0.460 4119 R N 2.710 123.157 120.500 -0.088 0.000 2.537 4119 R HA -0.022 4.316 4.340 -0.002 0.000 0.281 4119 R C 1.406 177.548 176.300 -0.263 0.000 0.988 4119 R CA 0.862 56.855 56.100 -0.178 0.000 1.077 4119 R CB 0.332 30.522 30.300 -0.184 0.000 0.932 4119 R HN 0.997 nan 8.270 nan 0.000 0.409 4120 G N 5.256 113.795 108.800 -0.435 0.000 2.556 4120 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.220 4120 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.220 4120 G C -0.763 173.700 174.900 -0.729 0.000 1.156 4120 G CA 0.500 45.255 45.100 -0.576 0.000 0.766 4120 G HN 0.562 nan 8.290 nan 0.000 0.583 4121 P HA 0.011 nan 4.420 nan 0.000 0.239 4121 P C 0.948 178.236 177.300 -0.021 0.000 1.184 4121 P CA 0.556 63.493 63.100 -0.272 0.000 0.760 4121 P CB 0.244 31.858 31.700 -0.142 0.000 0.884 4122 R N -0.207 120.251 120.500 -0.069 0.000 2.397 4122 R HA 0.151 4.489 4.340 -0.002 0.000 0.241 4122 R C 1.127 177.468 176.300 0.068 0.000 0.914 4122 R CA 0.414 56.519 56.100 0.008 0.000 1.071 4122 R CB -0.372 29.910 30.300 -0.031 0.000 1.116 4122 R HN 0.282 nan 8.270 nan 0.000 0.524 4123 T N -1.304 113.326 114.554 0.126 0.000 2.934 4123 T HA 0.417 4.765 4.350 -0.002 0.000 0.283 4123 T C -0.294 174.605 174.700 0.331 0.000 1.005 4123 T CA -0.416 61.806 62.100 0.204 0.000 1.041 4123 T CB 2.255 71.307 68.868 0.306 0.000 1.042 4123 T HN 0.172 nan 8.240 nan 0.000 0.505 4124 H N 0.507 119.634 119.070 0.095 0.000 3.112 4124 H HA 0.173 4.728 4.556 -0.001 0.000 0.347 4124 H C -1.721 173.542 175.328 -0.108 0.000 1.188 4124 H CA -0.774 55.350 56.048 0.127 0.000 1.240 4124 H CB 1.378 31.207 29.762 0.112 0.000 1.920 4124 H HN 0.868 nan 8.280 nan 0.000 0.535 4125 Y N 2.671 122.706 120.300 -0.441 0.000 2.788 4125 Y HA 0.146 4.696 4.550 -0.001 0.000 0.341 4125 Y C 1.526 177.436 175.900 0.016 0.000 1.258 4125 Y CA 2.915 60.819 58.100 -0.327 0.000 1.503 4125 Y CB 0.243 38.614 38.460 -0.148 0.000 1.325 4125 Y HN 0.963 nan 8.280 nan 0.000 0.614 4126 G N 2.733 111.151 108.800 -0.637 0.000 2.258 4126 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.233 4126 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.233 4126 G C -0.000 174.737 174.900 -0.272 0.000 1.006 4126 G CA 0.128 45.004 45.100 -0.374 0.000 0.620 4126 G HN 0.627 nan 8.290 nan 0.000 0.511 4127 Q N 0.020 119.675 119.800 -0.241 0.000 2.354 4127 Q HA 0.564 4.902 4.340 -0.002 0.000 0.244 4127 Q C 0.967 176.816 176.000 -0.251 0.000 0.969 4127 Q CA -0.123 55.562 55.803 -0.198 0.000 0.885 4127 Q CB 0.816 29.468 28.738 -0.144 0.000 1.241 4127 Q HN 0.118 nan 8.270 nan 0.000 0.461 4128 K N 0.901 121.167 120.400 -0.222 0.000 2.305 4128 K HA 0.016 4.335 4.320 -0.002 0.000 0.199 4128 K C 1.606 178.035 176.600 -0.284 0.000 1.047 4128 K CA 0.844 56.973 56.287 -0.263 0.000 0.976 4128 K CB -0.100 32.259 32.500 -0.234 0.000 0.765 4128 K HN 0.664 nan 8.250 nan 0.000 0.474 4129 A N 0.967 123.653 122.820 -0.222 0.000 2.070 4129 A HA -0.092 4.226 4.320 -0.002 0.000 0.220 4129 A C 1.829 179.291 177.584 -0.203 0.000 1.159 4129 A CA 1.409 53.326 52.037 -0.200 0.000 0.656 4129 A CB -0.766 18.170 19.000 -0.106 0.000 0.800 4129 A HN 0.458 nan 8.150 nan 0.000 0.453 4130 I N -3.563 116.898 120.570 -0.182 0.000 3.928 4130 I HA 0.369 4.537 4.170 -0.002 0.000 0.335 4130 I C -0.392 175.734 176.117 0.016 0.000 1.325 4130 I CA -0.285 61.010 61.300 -0.008 0.000 1.107 4130 I CB 0.075 37.974 38.000 -0.168 0.000 1.014 4130 I HN -0.046 nan 8.210 nan 0.000 0.400 4131 L N 2.035 123.114 121.223 -0.240 0.000 2.264 4131 L HA 0.486 4.825 4.340 -0.002 0.000 0.289 4131 L C -1.172 175.607 176.870 -0.152 0.000 1.044 4131 L CA -0.277 54.521 54.840 -0.071 0.000 0.807 4131 L CB 0.915 42.873 42.059 -0.168 0.000 1.192 4131 L HN 0.029 nan 8.230 nan 0.000 0.425 4132 F N 3.791 123.948 119.950 0.346 0.000 2.518 4132 F HA 0.396 4.922 4.527 -0.002 0.000 0.323 4132 F C -0.272 175.649 175.800 0.201 0.000 1.129 4132 F CA -0.706 57.472 58.000 0.296 0.000 0.920 4132 F CB 1.955 41.121 39.000 0.276 0.000 1.160 4132 F HN 0.211 nan 8.300 nan 0.000 0.440 4133 L N 6.771 128.070 121.223 0.127 0.000 2.255 4133 L HA 0.601 4.940 4.340 -0.002 0.000 0.289 4133 L C -2.670 174.241 176.870 0.070 0.000 1.046 4133 L CA -2.276 52.430 54.840 -0.223 0.000 0.816 4133 L CB 0.696 42.294 42.059 -0.769 0.000 1.197 4133 L HN 0.217 nan 8.230 nan 0.000 0.427 4134 P HA 0.216 nan 4.420 nan 0.000 0.276 4134 P C -1.306 176.041 177.300 0.079 0.000 1.243 4134 P CA -0.156 63.017 63.100 0.122 0.000 0.768 4134 P CB 0.709 32.485 31.700 0.127 0.000 0.856 4135 L N 6.528 127.809 121.223 0.097 0.000 2.356 4135 L HA 0.466 4.804 4.340 -0.002 0.000 0.277 4135 L C -2.394 174.497 176.870 0.035 0.000 0.996 4135 L CA -2.738 52.138 54.840 0.061 0.000 0.822 4135 L CB 1.428 43.536 42.059 0.083 0.000 1.256 4135 L HN 0.137 nan 8.230 nan 0.000 0.413 4136 P HA 0.120 nan 4.420 nan 0.000 0.276 4136 P C -0.313 176.978 177.300 -0.015 0.000 1.243 4136 P CA -0.085 63.018 63.100 0.004 0.000 0.768 4136 P CB 1.136 32.840 31.700 0.006 0.000 0.856 4137 V N 4.146 124.043 119.914 -0.028 0.000 2.546 4137 V HA 0.441 4.559 4.120 -0.002 0.000 0.284 4137 V C 0.434 176.503 176.094 -0.042 0.000 1.050 4137 V CA 0.669 62.939 62.300 -0.050 0.000 0.981 4137 V CB 0.770 32.552 31.823 -0.069 0.000 0.990 4137 V HN 0.940 nan 8.190 nan 0.000 0.474 4138 S N 3.971 119.643 115.700 -0.046 0.000 3.585 4138 S HA 0.145 4.613 4.470 -0.002 0.000 0.638 4138 S C -0.164 174.420 174.600 -0.027 0.000 2.340 4138 S CA 1.317 59.494 58.200 -0.037 0.000 2.517 4138 S CB -1.397 61.780 63.200 -0.038 0.000 0.329 4138 S HN 2.910 nan 8.310 nan 0.000 1.795 4139 S N 0.000 115.686 115.700 -0.023 0.000 2.498 4139 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 4139 S CA 0.000 nan 58.200 nan 0.000 1.107 4139 S CB 0.000 nan 63.200 nan 0.000 0.593 4139 S HN 0.000 nan 8.310 nan 0.000 0.517