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 1y5y_1_E DATA FIRST_RESID 4002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4002 A HA 0.000 nan 4.320 nan 0.000 0.244 4002 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4002 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 4002 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 4003 K N -0.146 120.252 120.400 -0.004 0.000 2.128 4003 K HA 0.263 4.581 4.320 -0.003 0.000 0.202 4003 K C -0.042 176.559 176.600 0.000 0.000 1.050 4003 K CA 1.038 57.324 56.287 -0.002 0.000 0.966 4003 K CB -0.092 32.406 32.500 -0.003 0.000 0.759 4003 K HN 0.640 nan 8.250 nan 0.000 0.454 4004 I N 2.425 122.994 120.570 -0.000 0.000 2.313 4004 I HA 0.060 4.228 4.170 -0.003 0.000 0.286 4004 I C 0.432 176.553 176.117 0.007 0.000 1.091 4004 I CA -0.317 60.986 61.300 0.004 0.000 1.216 4004 I CB 1.494 39.496 38.000 0.003 0.000 1.434 4004 I HN 0.164 nan 8.210 nan 0.000 0.487 4005 T N 1.231 115.791 114.554 0.009 0.000 3.054 4005 T HA 0.246 4.595 4.350 -0.003 0.000 0.255 4005 T C 0.358 175.068 174.700 0.015 0.000 1.035 4005 T CA -0.253 61.853 62.100 0.011 0.000 0.941 4005 T CB 0.035 68.907 68.868 0.008 0.000 1.026 4005 T HN 0.583 nan 8.240 nan 0.000 0.533 4006 K N -0.159 120.252 120.400 0.018 0.000 2.499 4006 K HA 0.679 4.997 4.320 -0.003 0.000 0.277 4006 K C -1.424 175.192 176.600 0.027 0.000 1.025 4006 K CA -1.060 55.239 56.287 0.021 0.000 0.900 4006 K CB 1.337 33.846 32.500 0.016 0.000 1.494 4006 K HN -0.127 nan 8.250 nan 0.000 0.442 4007 V N 2.207 122.138 119.914 0.028 0.000 2.637 4007 V HA 0.105 4.223 4.120 -0.003 0.000 0.296 4007 V C -0.359 175.754 176.094 0.032 0.000 1.046 4007 V CA 0.084 62.404 62.300 0.035 0.000 1.066 4007 V CB 0.758 32.600 31.823 0.031 0.000 0.968 4007 V HN 0.575 nan 8.190 nan 0.000 0.483 4008 Q N 3.191 123.014 119.800 0.038 0.000 2.397 4008 Q HA 0.639 4.977 4.340 -0.003 0.000 0.275 4008 Q C -1.243 174.782 176.000 0.041 0.000 1.090 4008 Q CA -0.630 55.193 55.803 0.033 0.000 0.809 4008 Q CB 2.648 31.402 28.738 0.028 0.000 1.362 4008 Q HN 0.488 nan 8.270 nan 0.000 0.431 4009 V N 0.437 120.373 119.914 0.037 0.000 2.540 4009 V HA 0.883 5.001 4.120 -0.003 0.000 0.302 4009 V C 0.138 176.254 176.094 0.036 0.000 1.035 4009 V CA -0.605 61.721 62.300 0.043 0.000 0.873 4009 V CB 1.866 33.714 31.823 0.043 0.000 0.992 4009 V HN 0.836 nan 8.190 nan 0.000 0.428 4010 G N 2.506 111.328 108.800 0.037 0.000 2.569 4010 G HA2 0.785 4.743 3.960 -0.003 0.000 0.300 4010 G HA3 0.785 4.743 3.960 -0.003 0.000 0.300 4010 G C -1.508 173.412 174.900 0.033 0.000 1.269 4010 G CA -0.304 44.813 45.100 0.028 0.000 0.959 4010 G HN 0.586 nan 8.290 nan 0.000 0.478 4011 E N -0.898 119.323 120.200 0.035 0.000 2.407 4011 E HA 0.643 4.991 4.350 -0.003 0.000 0.279 4011 E C -1.596 175.037 176.600 0.055 0.000 1.012 4011 E CA -0.712 55.723 56.400 0.058 0.000 0.800 4011 E CB 2.253 32.005 29.700 0.087 0.000 1.276 4011 E HN 1.248 nan 8.360 nan 0.000 0.452 4012 A N 2.070 124.945 122.820 0.091 0.000 2.599 4012 A HA 0.616 4.934 4.320 -0.003 0.000 0.294 4012 A C -2.196 175.440 177.584 0.087 0.000 1.055 4012 A CA -0.640 51.429 52.037 0.054 0.000 0.683 4012 A CB 1.255 20.264 19.000 0.015 0.000 1.278 4012 A HN 0.383 nan 8.150 nan 0.000 0.412 4013 L N 1.731 122.950 121.223 -0.007 0.000 2.372 4013 L HA 0.797 5.135 4.340 -0.003 0.000 0.274 4013 L C -1.508 175.308 176.870 -0.089 0.000 0.988 4013 L CA -0.313 54.490 54.840 -0.061 0.000 0.833 4013 L CB 1.769 43.723 42.059 -0.174 0.000 1.236 4013 L HN 0.609 nan 8.230 nan 0.000 0.410 4014 V N 4.749 124.602 119.914 -0.102 0.000 2.709 4014 V HA 1.020 5.138 4.120 -0.003 0.000 0.308 4014 V C 0.397 176.247 176.094 -0.407 0.000 1.062 4014 V CA 0.132 62.324 62.300 -0.181 0.000 0.901 4014 V CB 1.125 32.894 31.823 -0.090 0.000 1.003 4014 V HN 1.147 nan 8.190 nan 0.000 0.425 4015 G N 4.029 112.453 108.800 -0.628 0.000 2.409 4015 G HA2 0.279 4.237 3.960 -0.003 0.000 0.421 4015 G HA3 0.279 4.237 3.960 -0.003 0.000 0.421 4015 G C -1.569 172.965 174.900 -0.610 0.000 1.259 4015 G CA 0.005 44.340 45.100 -1.275 0.000 1.011 4015 G HN 1.245 nan 8.290 nan 0.000 0.497 4016 D N -1.600 118.528 120.400 -0.453 0.000 2.643 4016 D HA 0.800 5.438 4.640 -0.003 0.000 0.283 4016 D C 0.886 177.188 176.300 0.004 0.000 1.242 4016 D CA 0.934 54.852 54.000 -0.137 0.000 0.863 4016 D CB 0.801 41.560 40.800 -0.069 0.000 1.382 4016 D HN 2.299 nan 8.370 nan 0.000 0.444 4017 G N 0.025 108.833 108.800 0.013 0.000 2.645 4017 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.246 4017 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.246 4017 G C 0.417 175.333 174.900 0.026 0.000 1.322 4017 G CA 0.232 45.358 45.100 0.043 0.000 0.898 4017 G HN 0.624 nan 8.290 nan 0.000 0.573 4018 N N 0.704 119.430 118.700 0.043 0.000 2.512 4018 N HA -0.005 4.733 4.740 -0.003 0.000 0.183 4018 N C 1.706 177.189 175.510 -0.045 0.000 1.073 4018 N CA 1.473 54.542 53.050 0.031 0.000 0.911 4018 N CB 0.045 38.575 38.487 0.071 0.000 0.964 4018 N HN 0.619 nan 8.380 nan 0.000 0.447 4019 E N 0.208 120.424 120.200 0.027 0.000 2.479 4019 E HA 0.067 4.415 4.350 -0.003 0.000 0.193 4019 E C 0.201 176.902 176.600 0.168 0.000 1.049 4019 E CA -0.221 56.227 56.400 0.079 0.000 0.870 4019 E CB 0.370 30.126 29.700 0.093 0.000 0.944 4019 E HN -0.040 nan 8.360 nan 0.000 0.492 4020 V N 1.202 121.118 119.914 0.004 0.000 2.720 4020 V HA 0.143 4.261 4.120 -0.003 0.000 0.307 4020 V C -0.084 175.988 176.094 -0.036 0.000 1.071 4020 V CA 0.199 62.448 62.300 -0.084 0.000 1.199 4020 V CB 0.458 32.170 31.823 -0.185 0.000 0.900 4020 V HN 0.238 nan 8.190 nan 0.000 0.494 4021 A N 6.448 129.283 122.820 0.025 0.000 2.303 4021 A HA 0.553 4.871 4.320 -0.003 0.000 0.320 4021 A C -0.450 177.200 177.584 0.109 0.000 1.192 4021 A CA -0.535 51.562 52.037 0.101 0.000 0.821 4021 A CB 0.401 19.490 19.000 0.149 0.000 1.188 4021 A HN 1.120 nan 8.150 nan 0.000 0.492 4022 H N 3.363 122.444 119.070 0.018 0.000 2.489 4022 H HA 0.631 5.185 4.556 -0.003 0.000 0.343 4022 H C -1.408 173.934 175.328 0.023 0.000 1.086 4022 H CA -0.887 55.144 56.048 -0.028 0.000 1.198 4022 H CB 0.800 30.482 29.762 -0.134 0.000 1.490 4022 H HN 0.458 nan 8.280 nan 0.000 0.504 4023 I N 4.410 125.001 120.570 0.036 0.000 2.545 4023 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 4023 I C -0.764 175.271 176.117 -0.137 0.000 1.040 4023 I CA -0.640 60.606 61.300 -0.091 0.000 1.068 4023 I CB 1.902 39.886 38.000 -0.027 0.000 1.251 4023 I HN 0.696 nan 8.210 nan 0.000 0.424 4024 D N 5.894 126.194 120.400 -0.166 0.000 2.375 4024 D HA 0.679 5.317 4.640 -0.003 0.000 0.247 4024 D C -0.896 175.396 176.300 -0.012 0.000 1.061 4024 D CA -0.140 53.818 54.000 -0.071 0.000 0.834 4024 D CB 2.902 43.675 40.800 -0.046 0.000 1.247 4024 D HN 0.330 nan 8.370 nan 0.000 0.489 4025 L N 2.233 123.478 121.223 0.037 0.000 2.445 4025 L HA 0.600 4.938 4.340 -0.003 0.000 0.262 4025 L C -1.606 175.318 176.870 0.090 0.000 0.974 4025 L CA -0.527 54.351 54.840 0.064 0.000 0.822 4025 L CB 1.952 44.030 42.059 0.031 0.000 1.339 4025 L HN 0.332 nan 8.230 nan 0.000 0.409 4026 I N 5.073 125.718 120.570 0.124 0.000 2.582 4026 I HA 0.530 4.698 4.170 -0.003 0.000 0.292 4026 I C -1.062 175.126 176.117 0.118 0.000 1.066 4026 I CA -0.579 60.789 61.300 0.114 0.000 1.053 4026 I CB 2.284 40.360 38.000 0.127 0.000 1.241 4026 I HN 0.517 nan 8.210 nan 0.000 0.421 4027 I N 4.106 124.731 120.570 0.091 0.000 2.686 4027 I HA 0.870 5.038 4.170 -0.003 0.000 0.295 4027 I C -0.796 175.370 176.117 0.082 0.000 1.114 4027 I CA -0.083 61.271 61.300 0.090 0.000 1.038 4027 I CB 2.195 40.230 38.000 0.058 0.000 1.238 4027 I HN 0.684 nan 8.210 nan 0.000 0.420 4028 G N 6.226 115.086 108.800 0.100 0.000 2.632 4028 G HA2 0.532 4.490 3.960 -0.003 0.000 0.292 4028 G HA3 0.532 4.490 3.960 -0.003 0.000 0.292 4028 G C -3.430 171.543 174.900 0.122 0.000 1.465 4028 G CA -0.801 44.353 45.100 0.090 0.000 0.824 4028 G HN 0.368 nan 8.290 nan 0.000 0.509 4029 P HA 0.386 nan 4.420 nan 0.000 0.284 4029 P C -0.305 177.097 177.300 0.169 0.000 1.292 4029 P CA -0.651 62.507 63.100 0.097 0.000 0.800 4029 P CB 1.357 33.083 31.700 0.043 0.000 1.188 4030 R N -0.765 119.838 120.500 0.170 0.000 2.638 4030 R HA 0.235 4.573 4.340 -0.003 0.000 0.268 4030 R C 1.339 177.690 176.300 0.084 0.000 1.006 4030 R CA 1.565 57.781 56.100 0.193 0.000 1.088 4030 R CB -0.870 29.502 30.300 0.121 0.000 0.950 4030 R HN 0.922 nan 8.270 nan 0.000 0.419 4031 G N 0.995 109.822 108.800 0.045 0.000 2.179 4031 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.260 4031 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.260 4031 G C 0.086 174.990 174.900 0.006 0.000 0.977 4031 G CA 0.505 45.614 45.100 0.015 0.000 0.641 4031 G HN 0.739 nan 8.290 nan 0.000 0.533 4032 S N -0.777 114.928 115.700 0.008 0.000 2.747 4032 S HA 0.766 5.234 4.470 -0.003 0.000 0.300 4032 S C -1.408 173.180 174.600 -0.019 0.000 1.121 4032 S CA -0.898 57.305 58.200 0.005 0.000 0.995 4032 S CB 2.605 65.821 63.200 0.026 0.000 1.113 4032 S HN -0.101 nan 8.310 nan 0.000 0.547 4033 P HA 0.090 nan 4.420 nan 0.000 0.228 4033 P C 1.169 178.458 177.300 -0.018 0.000 1.151 4033 P CA 1.202 64.291 63.100 -0.018 0.000 0.770 4033 P CB -0.171 31.526 31.700 -0.006 0.000 0.786 4034 A N -0.213 122.606 122.820 -0.002 0.000 1.929 4034 A HA -0.199 4.119 4.320 -0.003 0.000 0.216 4034 A C 2.302 179.841 177.584 -0.075 0.000 1.176 4034 A CA 1.420 53.473 52.037 0.026 0.000 0.628 4034 A CB -1.024 18.029 19.000 0.088 0.000 0.816 4034 A HN 0.171 nan 8.150 nan 0.000 0.444 4035 E N -0.634 119.427 120.200 -0.232 0.000 2.072 4035 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 4035 E C 1.936 178.341 176.600 -0.324 0.000 0.985 4035 E CA 1.619 57.627 56.400 -0.654 0.000 0.801 4035 E CB -0.119 29.230 29.700 -0.584 0.000 0.750 4035 E HN 0.528 nan 8.360 nan 0.000 0.452 4036 T N 0.565 115.024 114.554 -0.158 0.000 2.708 4036 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 4036 T C 1.866 176.537 174.700 -0.048 0.000 1.037 4036 T CA 1.333 63.383 62.100 -0.084 0.000 1.146 4036 T CB -0.323 68.510 68.868 -0.058 0.000 0.865 4036 T HN 0.331 nan 8.240 nan 0.000 0.435 4037 A N 0.762 123.561 122.820 -0.036 0.000 1.972 4037 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 4037 A C 2.012 179.595 177.584 -0.003 0.000 1.169 4037 A CA 1.309 53.327 52.037 -0.032 0.000 0.635 4037 A CB -0.944 18.044 19.000 -0.021 0.000 0.810 4037 A HN 0.528 nan 8.150 nan 0.000 0.446 4038 F N 0.237 120.106 119.950 -0.136 0.000 2.113 4038 F HA -0.233 4.292 4.527 -0.003 0.000 0.297 4038 F C 2.455 178.204 175.800 -0.086 0.000 1.103 4038 F CA 1.968 59.912 58.000 -0.093 0.000 1.248 4038 F CB -0.441 38.471 39.000 -0.146 0.000 0.999 4038 F HN 0.297 nan 8.300 nan 0.000 0.475 4039 C N 0.950 120.343 119.300 0.154 0.000 2.453 4039 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 4039 C C 2.574 177.539 174.990 -0.042 0.000 1.262 4039 C CA 1.163 60.221 59.018 0.067 0.000 1.718 4039 C CB -1.436 26.339 27.740 0.058 0.000 2.031 4039 C HN 0.542 nan 8.230 nan 0.000 0.480 4040 N N 1.039 119.708 118.700 -0.051 0.000 2.120 4040 N HA -0.088 4.650 4.740 -0.003 0.000 0.188 4040 N C 1.910 177.354 175.510 -0.110 0.000 1.024 4040 N CA 1.819 54.825 53.050 -0.072 0.000 0.852 4040 N CB -0.763 37.680 38.487 -0.072 0.000 1.003 4040 N HN 0.638 nan 8.380 nan 0.000 0.424 4041 G N 0.983 109.690 108.800 -0.154 0.000 2.422 4041 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.218 4041 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.218 4041 G C 1.601 176.392 174.900 -0.182 0.000 1.140 4041 G CA 0.277 45.254 45.100 -0.206 0.000 0.775 4041 G HN 0.242 nan 8.290 nan 0.000 0.545 4042 L N 0.649 121.740 121.223 -0.219 0.000 2.109 4042 L HA 0.116 4.454 4.340 -0.003 0.000 0.207 4042 L C 2.762 179.579 176.870 -0.087 0.000 1.086 4042 L CA 1.226 55.956 54.840 -0.182 0.000 0.760 4042 L CB -0.225 41.688 42.059 -0.244 0.000 0.910 4042 L HN 0.054 nan 8.230 nan 0.000 0.437 4043 V N -0.283 119.585 119.914 -0.076 0.000 2.453 4043 V HA -0.089 4.029 4.120 -0.003 0.000 0.247 4043 V C 0.943 177.014 176.094 -0.038 0.000 1.048 4043 V CA 1.121 63.395 62.300 -0.044 0.000 1.049 4043 V CB -0.800 31.001 31.823 -0.036 0.000 0.672 4043 V HN 0.503 nan 8.190 nan 0.000 0.457 4044 N N 1.962 120.631 118.700 -0.052 0.000 2.500 4044 N HA 0.193 4.931 4.740 -0.003 0.000 0.236 4044 N C -0.765 174.730 175.510 -0.026 0.000 1.022 4044 N CA 0.197 53.220 53.050 -0.045 0.000 0.935 4044 N CB -0.188 38.261 38.487 -0.065 0.000 1.147 4044 N HN 0.517 nan 8.380 nan 0.000 0.512 4045 N N 1.886 120.586 118.700 0.001 0.000 2.328 4045 N HA 0.480 5.219 4.740 -0.003 0.000 0.299 4045 N C -0.797 174.739 175.510 0.044 0.000 1.179 4045 N CA -0.808 52.270 53.050 0.047 0.000 0.793 4045 N CB 1.501 40.029 38.487 0.069 0.000 1.366 4045 N HN 0.409 nan 8.380 nan 0.000 0.493 4046 K N 0.107 120.570 120.400 0.105 0.000 2.399 4046 K HA 0.320 4.639 4.320 -0.003 0.000 0.260 4046 K C -0.943 175.777 176.600 0.200 0.000 1.049 4046 K CA -0.658 55.678 56.287 0.083 0.000 0.890 4046 K CB 0.448 32.988 32.500 0.067 0.000 1.430 4046 K HN 0.547 nan 8.250 nan 0.000 0.459 4047 H N -0.102 119.051 119.070 0.139 0.000 3.145 4047 H HA 0.123 4.678 4.556 -0.003 0.000 0.288 4047 H C 1.103 176.531 175.328 0.167 0.000 0.969 4047 H CA 1.311 57.432 56.048 0.121 0.000 1.444 4047 H CB -0.022 29.798 29.762 0.095 0.000 1.500 4047 H HN 0.939 nan 8.280 nan 0.000 0.552 4048 G N 3.398 112.298 108.800 0.166 0.000 2.225 4048 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.254 4048 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.254 4048 G C -0.098 174.534 174.900 -0.446 0.000 0.988 4048 G CA -0.124 44.917 45.100 -0.098 0.000 0.625 4048 G HN 0.524 nan 8.290 nan 0.000 0.527 4049 F N 1.306 121.297 119.950 0.069 0.000 2.610 4049 F HA 0.658 5.184 4.527 -0.003 0.000 0.355 4049 F C 0.380 176.220 175.800 0.067 0.000 1.140 4049 F CA -0.168 57.867 58.000 0.058 0.000 1.037 4049 F CB 2.177 41.205 39.000 0.046 0.000 1.287 4049 F HN 0.089 nan 8.300 nan 0.000 0.457 4050 T N 1.565 116.208 114.554 0.148 0.000 2.938 4050 T HA 0.838 5.186 4.350 -0.003 0.000 0.285 4050 T C -0.614 174.186 174.700 0.166 0.000 1.028 4050 T CA -0.424 61.767 62.100 0.152 0.000 1.005 4050 T CB 1.311 70.275 68.868 0.160 0.000 1.157 4050 T HN 0.623 nan 8.240 nan 0.000 0.550 4051 S N 2.163 117.954 115.700 0.151 0.000 2.550 4051 S HA 0.803 5.271 4.470 -0.003 0.000 0.270 4051 S C -1.420 173.256 174.600 0.127 0.000 1.145 4051 S CA -0.920 57.369 58.200 0.148 0.000 0.852 4051 S CB 1.616 64.869 63.200 0.088 0.000 1.119 4051 S HN 0.924 nan 8.310 nan 0.000 0.465 4052 L N -0.637 120.657 121.223 0.118 0.000 2.568 4052 L HA 0.625 4.963 4.340 -0.003 0.000 0.257 4052 L C -1.530 175.390 176.870 0.083 0.000 1.024 4052 L CA -1.065 53.847 54.840 0.120 0.000 0.854 4052 L CB 0.820 43.021 42.059 0.235 0.000 1.460 4052 L HN 0.840 nan 8.230 nan 0.000 0.409 4053 L N 2.255 123.528 121.223 0.084 0.000 2.325 4053 L HA 0.543 4.882 4.340 -0.003 0.000 0.284 4053 L C 1.014 177.963 176.870 0.131 0.000 1.089 4053 L CA -0.334 54.574 54.840 0.113 0.000 0.836 4053 L CB 1.197 43.334 42.059 0.130 0.000 1.184 4053 L HN 0.884 nan 8.230 nan 0.000 0.444 4054 A N 4.426 127.329 122.820 0.137 0.000 2.511 4054 A HA 0.436 4.754 4.320 -0.003 0.000 0.242 4054 A C -0.008 177.643 177.584 0.111 0.000 1.069 4054 A CA -0.242 51.867 52.037 0.120 0.000 0.763 4054 A CB 0.427 19.488 19.000 0.102 0.000 1.001 4054 A HN 0.605 nan 8.150 nan 0.000 0.498 4055 V N 1.529 121.510 119.914 0.111 0.000 2.914 4055 V HA 0.533 4.651 4.120 -0.003 0.000 0.314 4055 V C 0.558 176.719 176.094 0.111 0.000 1.084 4055 V CA -0.761 61.600 62.300 0.101 0.000 0.963 4055 V CB 1.538 33.420 31.823 0.098 0.000 1.025 4055 V HN 0.715 nan 8.190 nan 0.000 0.432 4056 I N 1.869 122.494 120.570 0.093 0.000 2.500 4056 I HA 0.415 4.584 4.170 -0.003 0.000 0.252 4056 I C 1.083 177.329 176.117 0.214 0.000 1.142 4056 I CA 1.722 63.084 61.300 0.102 0.000 1.451 4056 I CB -0.285 37.752 38.000 0.061 0.000 1.093 4056 I HN 1.019 nan 8.210 nan 0.000 0.430 4057 A N -0.193 122.710 122.820 0.139 0.000 2.586 4057 A HA 0.624 4.942 4.320 -0.003 0.000 0.290 4057 A C -2.701 174.927 177.584 0.073 0.000 1.086 4057 A CA -0.935 51.167 52.037 0.108 0.000 0.665 4057 A CB 0.435 19.486 19.000 0.085 0.000 1.279 4057 A HN -0.166 nan 8.150 nan 0.000 0.423 4058 P HA 0.098 nan 4.420 nan 0.000 0.261 4058 P C -0.097 177.224 177.300 0.036 0.000 1.173 4058 P CA 0.841 63.963 63.100 0.037 0.000 0.760 4058 P CB 0.101 31.813 31.700 0.020 0.000 0.783 4059 N N 0.095 118.817 118.700 0.037 0.000 2.741 4059 N HA -0.207 4.531 4.740 -0.003 0.000 0.251 4059 N C -0.492 175.041 175.510 0.039 0.000 1.112 4059 N CA 0.716 53.787 53.050 0.035 0.000 0.750 4059 N CB -1.123 37.379 38.487 0.025 0.000 1.119 4059 N HN 0.290 nan 8.380 nan 0.000 0.561 4060 L N 0.547 121.799 121.223 0.048 0.000 2.480 4060 L HA 0.405 4.743 4.340 -0.003 0.000 0.253 4060 L C -2.351 174.553 176.870 0.057 0.000 1.324 4060 L CA -1.369 53.500 54.840 0.048 0.000 0.916 4060 L CB 1.317 43.406 42.059 0.049 0.000 1.160 4060 L HN -0.159 nan 8.230 nan 0.000 0.503 4061 P HA 0.155 nan 4.420 nan 0.000 0.272 4061 P C -0.165 177.168 177.300 0.056 0.000 1.223 4061 P CA -0.282 62.860 63.100 0.069 0.000 0.784 4061 P CB 0.794 32.541 31.700 0.078 0.000 0.923 4062 C N 2.068 121.403 119.300 0.059 0.000 2.595 4062 C HA 0.566 5.024 4.460 -0.003 0.000 0.384 4062 C C 0.099 175.109 174.990 0.033 0.000 1.289 4062 C CA -0.605 58.437 59.018 0.040 0.000 2.372 4062 C CB -0.231 27.532 27.740 0.038 0.000 2.593 4062 C HN 0.412 nan 8.230 nan 0.000 0.639 4063 K N 2.433 122.839 120.400 0.010 0.000 2.482 4063 K HA 0.552 4.870 4.320 -0.003 0.000 0.251 4063 K C -2.719 173.865 176.600 -0.027 0.000 0.936 4063 K CA -1.579 54.697 56.287 -0.019 0.000 0.791 4063 K CB 2.025 34.509 32.500 -0.026 0.000 1.213 4063 K HN 0.563 nan 8.250 nan 0.000 0.428 4064 P HA -0.047 nan 4.420 nan 0.000 0.267 4064 P C -0.378 176.886 177.300 -0.060 0.000 1.200 4064 P CA -0.237 62.804 63.100 -0.100 0.000 0.772 4064 P CB 0.433 32.057 31.700 -0.126 0.000 0.855 4065 N N 1.307 119.932 118.700 -0.125 0.000 2.217 4065 N HA -0.013 4.725 4.740 -0.003 0.000 0.268 4065 N C 0.012 175.640 175.510 0.196 0.000 1.290 4065 N CA 1.077 54.132 53.050 0.008 0.000 0.831 4065 N CB -0.318 38.050 38.487 -0.198 0.000 1.057 4065 N HN 0.390 nan 8.380 nan 0.000 0.481 4066 T N 2.512 117.282 114.554 0.359 0.000 2.879 4066 T HA 0.355 4.703 4.350 -0.003 0.000 0.290 4066 T C -0.277 174.652 174.700 0.382 0.000 0.993 4066 T CA -0.581 61.743 62.100 0.373 0.000 0.975 4066 T CB 1.516 70.497 68.868 0.187 0.000 0.981 4066 T HN 0.251 nan 8.240 nan 0.000 0.439 4067 L N 4.402 125.846 121.223 0.369 0.000 2.280 4067 L HA 0.682 5.021 4.340 -0.003 0.000 0.287 4067 L C -0.470 176.542 176.870 0.236 0.000 1.023 4067 L CA -0.450 54.466 54.840 0.126 0.000 0.819 4067 L CB 0.973 42.948 42.059 -0.141 0.000 1.212 4067 L HN 0.696 nan 8.230 nan 0.000 0.420 4068 M N 6.389 126.090 119.600 0.169 0.000 2.268 4068 M HA 0.570 5.049 4.480 -0.003 0.000 0.344 4068 M C -1.631 174.759 176.300 0.149 0.000 1.106 4068 M CA -0.593 54.756 55.300 0.081 0.000 1.010 4068 M CB 0.962 33.576 32.600 0.023 0.000 1.649 4068 M HN 0.637 nan 8.290 nan 0.000 0.443 4069 F N 2.881 122.831 119.950 -0.001 0.000 2.631 4069 F HA 0.597 5.122 4.527 -0.003 0.000 0.308 4069 F C -1.105 174.697 175.800 0.005 0.000 1.097 4069 F CA -1.210 56.791 58.000 0.003 0.000 0.952 4069 F CB 0.875 39.892 39.000 0.029 0.000 1.307 4069 F HN 0.599 nan 8.300 nan 0.000 0.450 4070 N N 1.163 119.918 118.700 0.091 0.000 2.487 4070 N HA 0.309 5.047 4.740 -0.003 0.000 0.292 4070 N C -0.723 174.879 175.510 0.153 0.000 1.108 4070 N CA -0.708 52.325 53.050 -0.029 0.000 0.956 4070 N CB 2.558 40.956 38.487 -0.150 0.000 1.176 4070 N HN 0.904 nan 8.380 nan 0.000 0.484 4071 K N 0.075 120.508 120.400 0.054 0.000 2.355 4071 K HA 0.208 4.526 4.320 -0.003 0.000 0.198 4071 K C -0.344 176.266 176.600 0.017 0.000 1.039 4071 K CA -0.018 56.380 56.287 0.183 0.000 1.075 4071 K CB 0.765 33.386 32.500 0.202 0.000 0.870 4071 K HN 0.335 nan 8.250 nan 0.000 0.540 4072 V N 2.338 122.091 119.914 -0.269 0.000 2.417 4072 V HA 0.115 4.233 4.120 -0.003 0.000 0.291 4072 V C 0.021 175.864 176.094 -0.419 0.000 1.024 4072 V CA -0.785 61.277 62.300 -0.398 0.000 0.861 4072 V CB 1.585 33.066 31.823 -0.570 0.000 0.985 4072 V HN 0.174 nan 8.190 nan 0.000 0.436 4073 T N 6.174 120.471 114.554 -0.429 0.000 2.923 4073 T HA 0.121 4.469 4.350 -0.003 0.000 0.304 4073 T C 0.103 174.566 174.700 -0.395 0.000 1.044 4073 T CA 0.613 62.315 62.100 -0.664 0.000 1.141 4073 T CB -0.054 68.667 68.868 -0.246 0.000 1.023 4073 T HN 0.401 nan 8.240 nan 0.000 0.533 4074 I N 4.084 124.410 120.570 -0.407 0.000 2.307 4074 I HA 0.173 4.342 4.170 -0.003 0.000 0.287 4074 I C 1.083 177.141 176.117 -0.099 0.000 1.054 4074 I CA -0.431 60.755 61.300 -0.190 0.000 1.218 4074 I CB 0.717 38.609 38.000 -0.180 0.000 1.398 4074 I HN 0.601 nan 8.210 nan 0.000 0.475 4075 N N 3.984 122.672 118.700 -0.019 0.000 2.409 4075 N HA 0.017 4.755 4.740 -0.003 0.000 0.174 4075 N C -0.262 175.275 175.510 0.044 0.000 1.037 4075 N CA 0.491 53.546 53.050 0.009 0.000 0.898 4075 N CB 0.353 38.849 38.487 0.015 0.000 1.010 4075 N HN 0.676 nan 8.380 nan 0.000 0.445 4076 D N -1.982 118.463 120.400 0.075 0.000 2.559 4076 D HA 0.517 5.155 4.640 -0.003 0.000 0.250 4076 D C 0.589 176.917 176.300 0.047 0.000 1.135 4076 D CA -0.747 53.293 54.000 0.066 0.000 0.955 4076 D CB 0.708 41.567 40.800 0.098 0.000 1.442 4076 D HN -0.104 nan 8.370 nan 0.000 0.471 4077 A N 0.313 123.157 122.820 0.040 0.000 1.917 4077 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 4077 A C 2.066 179.670 177.584 0.034 0.000 1.182 4077 A CA 2.100 54.162 52.037 0.042 0.000 0.633 4077 A CB -0.805 18.213 19.000 0.029 0.000 0.819 4077 A HN 0.624 nan 8.150 nan 0.000 0.448 4078 R N -0.479 120.026 120.500 0.008 0.000 2.083 4078 R HA -0.218 4.121 4.340 -0.003 0.000 0.237 4078 R C 2.336 178.621 176.300 -0.025 0.000 1.137 4078 R CA 2.065 58.152 56.100 -0.021 0.000 0.951 4078 R CB -0.345 29.917 30.300 -0.063 0.000 0.851 4078 R HN 0.739 nan 8.270 nan 0.000 0.434 4079 Q N -0.601 119.185 119.800 -0.022 0.000 2.119 4079 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 4079 Q C 2.117 178.093 176.000 -0.040 0.000 0.972 4079 Q CA 1.450 57.232 55.803 -0.035 0.000 0.847 4079 Q CB -0.047 28.685 28.738 -0.010 0.000 0.903 4079 Q HN 0.437 nan 8.270 nan 0.000 0.433 4080 A N 0.357 123.185 122.820 0.013 0.000 1.898 4080 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 4080 A C 2.314 180.003 177.584 0.174 0.000 1.181 4080 A CA 1.235 53.322 52.037 0.084 0.000 0.620 4080 A CB -0.667 18.461 19.000 0.212 0.000 0.819 4080 A HN 0.207 nan 8.150 nan 0.000 0.442 4081 V N 0.027 120.022 119.914 0.134 0.000 2.407 4081 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 4081 V C 2.631 178.767 176.094 0.070 0.000 1.055 4081 V CA 2.265 64.644 62.300 0.131 0.000 1.049 4081 V CB -0.901 30.958 31.823 0.061 0.000 0.662 4081 V HN 0.640 nan 8.190 nan 0.000 0.455 4082 Q N -1.135 118.667 119.800 0.003 0.000 2.046 4082 Q HA -0.245 4.093 4.340 -0.003 0.000 0.200 4082 Q C 2.246 178.209 176.000 -0.062 0.000 0.975 4082 Q CA 2.006 57.793 55.803 -0.028 0.000 0.836 4082 Q CB -0.300 28.410 28.738 -0.046 0.000 0.896 4082 Q HN 0.579 nan 8.270 nan 0.000 0.428 4083 M N -0.016 119.490 119.600 -0.156 0.000 2.080 4083 M HA -0.153 4.325 4.480 -0.003 0.000 0.260 4083 M C 1.289 177.398 176.300 -0.318 0.000 1.068 4083 M CA 1.810 56.920 55.300 -0.316 0.000 1.109 4083 M CB -0.195 32.059 32.600 -0.576 0.000 1.342 4083 M HN 0.145 nan 8.290 nan 0.000 0.405 4084 F N -0.725 119.231 119.950 0.009 0.000 2.615 4084 F HA 0.215 4.740 4.527 -0.003 0.000 0.297 4084 F C 1.943 177.758 175.800 0.025 0.000 1.124 4084 F CA 0.390 58.401 58.000 0.019 0.000 1.451 4084 F CB -0.620 38.387 39.000 0.012 0.000 1.103 4084 F HN 0.316 nan 8.300 nan 0.000 0.569 4085 G N 0.740 109.626 108.800 0.143 0.000 2.606 4085 G HA2 0.026 3.984 3.960 -0.003 0.000 0.213 4085 G HA3 0.026 3.984 3.960 -0.003 0.000 0.213 4085 G C -1.040 173.908 174.900 0.080 0.000 2.020 4085 G CA 0.142 45.299 45.100 0.096 0.000 0.814 4085 G HN -0.035 nan 8.290 nan 0.000 0.685 4086 P HA -0.054 nan 4.420 nan 0.000 0.216 4086 P C 1.962 179.303 177.300 0.069 0.000 1.153 4086 P CA 2.284 65.414 63.100 0.051 0.000 0.848 4086 P CB -0.102 31.601 31.700 0.004 0.000 0.787 4087 A N 0.371 123.210 122.820 0.032 0.000 1.873 4087 A HA -0.223 4.096 4.320 -0.003 0.000 0.215 4087 A C 2.561 180.170 177.584 0.040 0.000 1.186 4087 A CA 1.892 53.941 52.037 0.021 0.000 0.616 4087 A CB -1.645 17.337 19.000 -0.030 0.000 0.823 4087 A HN 0.228 nan 8.150 nan 0.000 0.442 4088 Q N -1.370 118.457 119.800 0.046 0.000 2.096 4088 Q HA -0.301 4.037 4.340 -0.003 0.000 0.204 4088 Q C 1.991 178.061 176.000 0.117 0.000 0.982 4088 Q CA 2.162 58.010 55.803 0.076 0.000 0.850 4088 Q CB -0.295 28.514 28.738 0.118 0.000 0.901 4088 Q HN 0.823 nan 8.270 nan 0.000 0.422 4089 H N -0.755 118.346 119.070 0.051 0.000 2.353 4089 H HA -0.036 4.518 4.556 -0.002 0.000 0.300 4089 H C 1.771 177.147 175.328 0.079 0.000 1.090 4089 H CA 2.009 58.089 56.048 0.054 0.000 1.327 4089 H CB -0.473 29.307 29.762 0.030 0.000 1.383 4089 H HN 0.411 nan 8.280 nan 0.000 0.508 4090 G N -0.495 108.367 108.800 0.104 0.000 2.418 4090 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 4090 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 4090 G C 1.874 176.856 174.900 0.137 0.000 1.158 4090 G CA 1.026 46.210 45.100 0.140 0.000 0.771 4090 G HN 0.366 nan 8.290 nan 0.000 0.545 4091 V N 1.542 121.494 119.914 0.064 0.000 2.295 4091 V HA -0.140 3.978 4.120 -0.003 0.000 0.246 4091 V C 3.338 179.445 176.094 0.021 0.000 1.049 4091 V CA 2.139 64.455 62.300 0.027 0.000 1.024 4091 V CB -0.840 30.990 31.823 0.011 0.000 0.648 4091 V HN 0.472 nan 8.190 nan 0.000 0.447 4092 A N -0.818 122.009 122.820 0.011 0.000 1.902 4092 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 4092 A C 2.201 179.774 177.584 -0.017 0.000 1.181 4092 A CA 1.890 53.926 52.037 -0.000 0.000 0.623 4092 A CB -0.449 18.551 19.000 0.000 0.000 0.818 4092 A HN 0.407 nan 8.150 nan 0.000 0.443 4093 M N -0.448 119.120 119.600 -0.054 0.000 2.229 4093 M HA -0.053 4.425 4.480 -0.003 0.000 0.264 4093 M C 2.447 178.876 176.300 0.215 0.000 1.063 4093 M CA 1.334 56.651 55.300 0.028 0.000 1.114 4093 M CB -1.429 31.126 32.600 -0.075 0.000 1.387 4093 M HN 0.499 nan 8.290 nan 0.000 0.420 4094 A N -0.240 122.672 122.820 0.153 0.000 1.902 4094 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 4094 A C 2.428 179.970 177.584 -0.070 0.000 1.181 4094 A CA 1.618 53.567 52.037 -0.148 0.000 0.623 4094 A CB -0.869 17.934 19.000 -0.327 0.000 0.818 4094 A HN 0.283 nan 8.150 nan 0.000 0.443 4095 V N -0.508 119.393 119.914 -0.021 0.000 2.307 4095 V HA -0.253 3.866 4.120 -0.003 0.000 0.245 4095 V C 2.739 178.835 176.094 0.004 0.000 1.045 4095 V CA 2.315 64.610 62.300 -0.009 0.000 1.024 4095 V CB -0.691 31.139 31.823 0.012 0.000 0.651 4095 V HN 0.605 nan 8.190 nan 0.000 0.449 4096 Q N -0.025 119.787 119.800 0.020 0.000 2.079 4096 Q HA -0.182 4.156 4.340 -0.003 0.000 0.200 4096 Q C 1.869 177.889 176.000 0.034 0.000 0.974 4096 Q CA 1.757 57.573 55.803 0.022 0.000 0.840 4096 Q CB -0.428 28.323 28.738 0.022 0.000 0.898 4096 Q HN 0.608 nan 8.270 nan 0.000 0.430 4097 D N -0.669 119.771 120.400 0.066 0.000 2.178 4097 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 4097 D C 1.505 177.825 176.300 0.034 0.000 0.980 4097 D CA 1.253 55.302 54.000 0.082 0.000 0.842 4097 D CB -0.242 40.675 40.800 0.195 0.000 0.948 4097 D HN 0.348 nan 8.370 nan 0.000 0.472 4098 A N 0.361 123.181 122.820 -0.000 0.000 1.933 4098 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 4098 A C 2.468 180.048 177.584 -0.006 0.000 1.175 4098 A CA 1.083 53.110 52.037 -0.017 0.000 0.628 4098 A CB -0.598 18.381 19.000 -0.035 0.000 0.814 4098 A HN 0.149 nan 8.150 nan 0.000 0.444 4099 V N -0.215 119.697 119.914 -0.002 0.000 2.270 4099 V HA -0.222 3.896 4.120 -0.003 0.000 0.245 4099 V C 3.070 179.166 176.094 0.003 0.000 1.043 4099 V CA 1.877 64.175 62.300 -0.003 0.000 1.014 4099 V CB -1.264 30.556 31.823 -0.005 0.000 0.645 4099 V HN 0.601 nan 8.190 nan 0.000 0.447 4100 A N -0.158 122.669 122.820 0.012 0.000 1.940 4100 A HA -0.253 4.065 4.320 -0.003 0.000 0.219 4100 A C 2.005 179.598 177.584 0.015 0.000 1.176 4100 A CA 1.947 53.993 52.037 0.015 0.000 0.631 4100 A CB -0.467 18.547 19.000 0.025 0.000 0.814 4100 A HN 0.674 nan 8.150 nan 0.000 0.446 4101 E N -1.448 118.762 120.200 0.016 0.000 2.476 4101 E HA 0.296 4.644 4.350 -0.003 0.000 0.191 4101 E C 1.032 177.636 176.600 0.007 0.000 1.064 4101 E CA 0.219 56.628 56.400 0.015 0.000 0.866 4101 E CB -0.136 29.576 29.700 0.019 0.000 0.952 4101 E HN 0.745 nan 8.360 nan 0.000 0.492 4102 G N 1.254 110.056 108.800 0.003 0.000 2.148 4102 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.254 4102 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.254 4102 G C 0.814 175.712 174.900 -0.003 0.000 0.981 4102 G CA 0.418 45.518 45.100 -0.000 0.000 0.670 4102 G HN 0.341 nan 8.290 nan 0.000 0.528 4103 I N -0.243 120.324 120.570 -0.006 0.000 2.333 4103 I HA 0.199 4.368 4.170 -0.003 0.000 0.246 4103 I C 1.331 177.442 176.117 -0.010 0.000 1.106 4103 I CA 0.968 62.262 61.300 -0.010 0.000 1.411 4103 I CB 0.027 38.017 38.000 -0.016 0.000 1.082 4103 I HN 0.168 nan 8.210 nan 0.000 0.420 4104 I N 2.823 123.386 120.570 -0.011 0.000 2.355 4104 I HA 0.237 4.405 4.170 -0.003 0.000 0.288 4104 I C -2.260 173.849 176.117 -0.013 0.000 0.999 4104 I CA -2.129 59.163 61.300 -0.013 0.000 1.163 4104 I CB 1.429 39.419 38.000 -0.017 0.000 1.316 4104 I HN -0.180 nan 8.210 nan 0.000 0.454 4105 P HA -0.018 nan 4.420 nan 0.000 0.263 4105 P C 0.516 177.805 177.300 -0.017 0.000 1.195 4105 P CA 0.059 63.151 63.100 -0.013 0.000 0.762 4105 P CB 1.125 32.818 31.700 -0.012 0.000 0.799 4106 A N 4.505 127.317 122.820 -0.014 0.000 1.978 4106 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 4106 A C 1.677 179.248 177.584 -0.021 0.000 1.170 4106 A CA 1.901 53.928 52.037 -0.017 0.000 0.636 4106 A CB -0.979 18.015 19.000 -0.011 0.000 0.810 4106 A HN 0.640 nan 8.150 nan 0.000 0.448 4107 D N -0.660 119.729 120.400 -0.019 0.000 2.363 4107 D HA -0.086 4.552 4.640 -0.003 0.000 0.226 4107 D C 1.055 177.338 176.300 -0.028 0.000 1.020 4107 D CA 0.974 54.962 54.000 -0.021 0.000 0.892 4107 D CB -0.262 40.529 40.800 -0.015 0.000 0.900 4107 D HN 0.651 nan 8.370 nan 0.000 0.531 4108 E N -0.328 119.852 120.200 -0.033 0.000 2.511 4108 E HA 0.251 4.599 4.350 -0.003 0.000 0.209 4108 E C 1.897 178.458 176.600 -0.066 0.000 0.986 4108 E CA 0.175 56.549 56.400 -0.043 0.000 0.974 4108 E CB 0.617 30.297 29.700 -0.034 0.000 1.030 4108 E HN 0.268 nan 8.360 nan 0.000 0.490 4109 A N 1.778 124.562 122.820 -0.061 0.000 1.940 4109 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 4109 A C 1.599 179.114 177.584 -0.115 0.000 1.176 4109 A CA 1.580 53.571 52.037 -0.076 0.000 0.631 4109 A CB -0.239 18.730 19.000 -0.052 0.000 0.814 4109 A HN 0.086 nan 8.150 nan 0.000 0.446 4110 D N -0.100 120.237 120.400 -0.104 0.000 2.363 4110 D HA -0.013 4.626 4.640 -0.003 0.000 0.226 4110 D C 0.017 176.205 176.300 -0.186 0.000 1.020 4110 D CA 0.602 54.526 54.000 -0.128 0.000 0.892 4110 D CB -0.001 40.750 40.800 -0.081 0.000 0.900 4110 D HN 0.457 nan 8.370 nan 0.000 0.531 4111 D N 0.183 120.470 120.400 -0.188 0.000 2.571 4111 D HA 0.173 4.812 4.640 -0.003 0.000 0.239 4111 D C 0.448 176.582 176.300 -0.278 0.000 1.267 4111 D CA -0.023 53.849 54.000 -0.212 0.000 0.823 4111 D CB 1.532 42.271 40.800 -0.101 0.000 1.056 4111 D HN 0.136 nan 8.370 nan 0.000 0.494 4112 L N -0.189 120.812 121.223 -0.370 0.000 2.279 4112 L HA 0.497 4.835 4.340 -0.003 0.000 0.262 4112 L C -1.099 175.415 176.870 -0.593 0.000 1.019 4112 L CA -1.017 53.639 54.840 -0.308 0.000 0.823 4112 L CB 1.651 43.630 42.059 -0.133 0.000 1.358 4112 L HN -0.164 nan 8.230 nan 0.000 0.432 4113 Y N -0.212 120.010 120.300 -0.130 0.000 2.442 4113 Y HA 0.617 5.165 4.550 -0.003 0.000 0.344 4113 Y C -0.563 175.337 175.900 0.000 0.000 0.976 4113 Y CA -0.898 57.094 58.100 -0.181 0.000 1.040 4113 Y CB 2.234 40.510 38.460 -0.307 0.000 1.228 4113 Y HN 0.022 nan 8.280 nan 0.000 0.451 4114 V N 4.713 124.768 119.914 0.235 0.000 2.540 4114 V HA 0.497 4.615 4.120 -0.003 0.000 0.302 4114 V C -0.652 175.637 176.094 0.325 0.000 1.035 4114 V CA -0.932 61.499 62.300 0.218 0.000 0.873 4114 V CB 1.863 33.768 31.823 0.136 0.000 0.992 4114 V HN 0.562 nan 8.190 nan 0.000 0.428 4115 L N 4.983 126.380 121.223 0.290 0.000 2.325 4115 L HA 0.707 5.045 4.340 -0.003 0.000 0.281 4115 L C -0.900 176.150 176.870 0.299 0.000 1.004 4115 L CA -0.757 54.309 54.840 0.375 0.000 0.823 4115 L CB 1.943 44.221 42.059 0.366 0.000 1.236 4115 L HN 0.357 nan 8.230 nan 0.000 0.415 4116 V N 1.910 121.943 119.914 0.198 0.000 2.376 4116 V HA 0.489 4.608 4.120 -0.003 0.000 0.287 4116 V C 0.498 176.181 176.094 -0.685 0.000 1.015 4116 V CA -0.545 61.691 62.300 -0.107 0.000 0.834 4116 V CB 1.615 33.399 31.823 -0.064 0.000 1.001 4116 V HN 0.866 nan 8.190 nan 0.000 0.428 4117 G N 3.903 112.210 108.800 -0.821 0.000 2.327 4117 G HA2 0.551 4.509 3.960 -0.003 0.000 0.302 4117 G HA3 0.551 4.509 3.960 -0.003 0.000 0.302 4117 G C -0.279 174.335 174.900 -0.477 0.000 1.113 4117 G CA -0.340 44.045 45.100 -1.192 0.000 0.921 4117 G HN 0.893 nan 8.290 nan 0.000 0.425 4118 V N 1.271 120.960 119.914 -0.375 0.000 2.532 4118 V HA 0.750 4.868 4.120 -0.003 0.000 0.295 4118 V C -0.745 175.347 176.094 -0.002 0.000 1.041 4118 V CA -1.346 60.875 62.300 -0.132 0.000 0.926 4118 V CB 1.691 33.445 31.823 -0.116 0.000 0.992 4118 V HN 0.526 nan 8.190 nan 0.000 0.457 4119 F N 5.319 125.247 119.950 -0.037 0.000 2.366 4119 F HA 0.625 5.151 4.527 -0.003 0.000 0.357 4119 F C -0.194 175.698 175.800 0.154 0.000 1.107 4119 F CA -0.746 57.296 58.000 0.070 0.000 1.208 4119 F CB 0.554 39.632 39.000 0.129 0.000 1.464 4119 F HN 0.471 nan 8.300 nan 0.000 0.501 4120 I N 5.104 125.751 120.570 0.128 0.000 2.301 4120 I HA 0.161 4.329 4.170 -0.003 0.000 0.292 4120 I C 0.383 176.635 176.117 0.225 0.000 1.046 4120 I CA -0.394 61.005 61.300 0.165 0.000 1.282 4120 I CB 0.420 38.441 38.000 0.035 0.000 1.409 4120 I HN 0.442 nan 8.210 nan 0.000 0.484 4121 H N 4.430 123.603 119.070 0.173 0.000 2.871 4121 H HA -0.128 4.426 4.556 -0.003 0.000 0.355 4121 H C 0.290 175.705 175.328 0.145 0.000 1.092 4121 H CA -0.324 55.837 56.048 0.189 0.000 1.420 4121 H CB 1.142 31.051 29.762 0.245 0.000 1.400 4121 H HN 0.745 nan 8.280 nan 0.000 0.604 4122 W N 2.926 124.283 121.300 0.095 0.000 2.325 4122 W HA -0.195 4.464 4.660 -0.002 0.000 0.299 4122 W C 1.677 178.233 176.519 0.061 0.000 1.215 4122 W CA 1.254 58.619 57.345 0.033 0.000 1.244 4122 W CB 0.085 29.545 29.460 0.000 0.000 1.140 4122 W HN 0.640 nan 8.180 nan 0.000 0.523 4123 E N 0.318 120.604 120.200 0.144 0.000 2.418 4123 E HA 0.027 4.375 4.350 -0.003 0.000 0.197 4123 E C 0.936 177.509 176.600 -0.047 0.000 1.026 4123 E CA 0.833 57.219 56.400 -0.023 0.000 0.862 4123 E CB -0.926 28.851 29.700 0.129 0.000 0.799 4123 E HN 0.178 nan 8.360 nan 0.000 0.518 4124 A N 0.898 123.726 122.820 0.013 0.000 2.584 4124 A HA 0.207 4.525 4.320 -0.003 0.000 0.239 4124 A C 1.040 178.581 177.584 -0.073 0.000 1.043 4124 A CA 1.073 53.103 52.037 -0.011 0.000 0.756 4124 A CB 0.259 19.268 19.000 0.014 0.000 0.963 4124 A HN 0.211 nan 8.150 nan 0.000 0.511 4125 A N 1.515 124.299 122.820 -0.061 0.000 2.334 4125 A HA 0.280 4.598 4.320 -0.003 0.000 0.184 4125 A C 0.486 178.030 177.584 -0.066 0.000 1.594 4125 A CA 0.514 52.504 52.037 -0.079 0.000 1.162 4125 A CB 0.198 19.146 19.000 -0.086 0.000 1.426 4125 A HN 0.719 nan 8.150 nan 0.000 0.494 4126 D N 1.001 121.365 120.400 -0.059 0.000 2.365 4126 D HA 0.214 4.853 4.640 -0.003 0.000 0.237 4126 D C -0.164 176.085 176.300 -0.084 0.000 1.190 4126 D CA -0.172 53.787 54.000 -0.069 0.000 0.867 4126 D CB 0.742 41.500 40.800 -0.071 0.000 1.050 4126 D HN 0.129 nan 8.370 nan 0.000 0.491 4127 D N 3.203 123.559 120.400 -0.073 0.000 2.123 4127 D HA -0.181 4.457 4.640 -0.003 0.000 0.196 4127 D C 1.788 178.035 176.300 -0.089 0.000 0.992 4127 D CA 1.413 55.371 54.000 -0.069 0.000 0.833 4127 D CB -0.064 40.704 40.800 -0.054 0.000 0.954 4127 D HN 0.580 nan 8.370 nan 0.000 0.455 4128 A N 1.088 123.847 122.820 -0.102 0.000 1.908 4128 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 4128 A C 2.085 179.543 177.584 -0.210 0.000 1.181 4128 A CA 1.647 53.609 52.037 -0.124 0.000 0.627 4128 A CB -0.394 18.539 19.000 -0.111 0.000 0.818 4128 A HN 0.172 nan 8.150 nan 0.000 0.445 4129 K N -0.571 119.658 120.400 -0.285 0.000 2.097 4129 K HA 0.018 4.336 4.320 -0.003 0.000 0.205 4129 K C 1.821 178.121 176.600 -0.501 0.000 1.050 4129 K CA 1.291 57.222 56.287 -0.593 0.000 0.938 4129 K CB -0.333 31.832 32.500 -0.558 0.000 0.718 4129 K HN 0.528 nan 8.250 nan 0.000 0.442 4130 I N 1.356 121.802 120.570 -0.208 0.000 2.163 4130 I HA -0.355 3.813 4.170 -0.003 0.000 0.243 4130 I C 2.864 178.960 176.117 -0.035 0.000 1.085 4130 I CA 1.450 62.708 61.300 -0.070 0.000 1.347 4130 I CB -0.285 37.693 38.000 -0.037 0.000 1.044 4130 I HN 0.301 nan 8.210 nan 0.000 0.408 4131 Q N 1.393 121.163 119.800 -0.050 0.000 2.050 4131 Q HA -0.281 4.057 4.340 -0.003 0.000 0.202 4131 Q C 2.297 178.320 176.000 0.038 0.000 0.980 4131 Q CA 1.899 57.710 55.803 0.014 0.000 0.840 4131 Q CB -0.050 28.698 28.738 0.017 0.000 0.898 4131 Q HN 0.332 nan 8.270 nan 0.000 0.424 4132 K N -0.556 119.808 120.400 -0.061 0.000 2.026 4132 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 4132 K C 1.911 178.630 176.600 0.197 0.000 1.048 4132 K CA 1.652 57.941 56.287 0.003 0.000 0.929 4132 K CB -0.269 32.143 32.500 -0.146 0.000 0.713 4132 K HN 0.406 nan 8.250 nan 0.000 0.439 4133 Y N 0.364 120.710 120.300 0.077 0.000 2.314 4133 Y HA -0.107 4.442 4.550 -0.002 0.000 0.293 4133 Y C 2.250 178.188 175.900 0.064 0.000 1.129 4133 Y CA 0.171 58.308 58.100 0.061 0.000 1.201 4133 Y CB -0.032 38.442 38.460 0.023 0.000 0.999 4133 Y HN 0.201 nan 8.280 nan 0.000 0.541 4134 N N -0.139 118.692 118.700 0.217 0.000 2.270 4134 N HA -0.191 4.547 4.740 -0.003 0.000 0.181 4134 N C 1.649 177.232 175.510 0.121 0.000 1.016 4134 N CA 1.039 54.169 53.050 0.134 0.000 0.870 4134 N CB -0.436 38.106 38.487 0.091 0.000 0.979 4134 N HN 0.401 nan 8.380 nan 0.000 0.431 4135 Y N 2.381 122.708 120.300 0.045 0.000 2.097 4135 Y HA -0.176 4.373 4.550 -0.002 0.000 0.282 4135 Y C 2.125 178.047 175.900 0.037 0.000 1.152 4135 Y CA 1.736 59.850 58.100 0.023 0.000 1.136 4135 Y CB -0.212 38.256 38.460 0.015 0.000 0.975 4135 Y HN 0.065 nan 8.280 nan 0.000 0.498 4136 E N 0.023 120.293 120.200 0.116 0.000 2.072 4136 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 4136 E C 2.359 178.922 176.600 -0.062 0.000 0.985 4136 E CA 0.962 57.364 56.400 0.003 0.000 0.801 4136 E CB -0.351 29.448 29.700 0.166 0.000 0.750 4136 E HN 0.576 nan 8.360 nan 0.000 0.452 4137 A N 0.855 123.675 122.820 0.000 0.000 1.969 4137 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 4137 A C 2.321 179.876 177.584 -0.049 0.000 1.169 4137 A CA 1.608 53.638 52.037 -0.012 0.000 0.635 4137 A CB -0.653 18.365 19.000 0.030 0.000 0.810 4137 A HN 0.150 nan 8.150 nan 0.000 0.445 4138 T N -0.486 114.020 114.554 -0.080 0.000 2.737 4138 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 4138 T C 2.008 176.624 174.700 -0.140 0.000 1.038 4138 T CA 1.647 63.689 62.100 -0.096 0.000 1.144 4138 T CB -0.133 68.679 68.868 -0.093 0.000 0.866 4138 T HN 0.561 nan 8.240 nan 0.000 0.434 4139 K N 0.390 120.636 120.400 -0.257 0.000 2.057 4139 K HA -0.046 4.272 4.320 -0.003 0.000 0.207 4139 K C 2.189 178.705 176.600 -0.141 0.000 1.049 4139 K CA 0.879 57.013 56.287 -0.255 0.000 0.931 4139 K CB -0.271 31.956 32.500 -0.455 0.000 0.714 4139 K HN 0.128 nan 8.250 nan 0.000 0.440 4140 L N 0.703 121.857 121.223 -0.116 0.000 2.093 4140 L HA -0.090 4.249 4.340 -0.003 0.000 0.208 4140 L C 1.860 178.705 176.870 -0.041 0.000 1.085 4140 L CA 1.719 56.522 54.840 -0.063 0.000 0.755 4140 L CB -0.519 41.513 42.059 -0.045 0.000 0.904 4140 L HN 0.045 nan 8.230 nan 0.000 0.435 4141 S N -0.382 115.295 115.700 -0.039 0.000 2.383 4141 S HA -0.086 4.383 4.470 -0.003 0.000 0.227 4141 S C 1.953 176.544 174.600 -0.015 0.000 1.026 4141 S CA 1.595 59.785 58.200 -0.017 0.000 0.981 4141 S CB -0.352 62.841 63.200 -0.012 0.000 0.818 4141 S HN 0.479 nan 8.310 nan 0.000 0.472 4142 I N 1.279 121.831 120.570 -0.030 0.000 2.202 4142 I HA -0.178 3.990 4.170 -0.003 0.000 0.242 4142 I C 2.887 178.993 176.117 -0.018 0.000 1.091 4142 I CA 1.055 62.342 61.300 -0.021 0.000 1.368 4142 I CB -0.361 37.618 38.000 -0.035 0.000 1.058 4142 I HN 0.263 nan 8.210 nan 0.000 0.410 4143 Q N 1.237 121.019 119.800 -0.029 0.000 2.096 4143 Q HA -0.223 4.116 4.340 -0.003 0.000 0.204 4143 Q C 2.357 178.350 176.000 -0.011 0.000 0.982 4143 Q CA 1.838 57.628 55.803 -0.021 0.000 0.850 4143 Q CB -0.078 28.644 28.738 -0.028 0.000 0.901 4143 Q HN 0.475 nan 8.270 nan 0.000 0.422 4144 R N -0.514 119.980 120.500 -0.010 0.000 2.066 4144 R HA -0.063 4.275 4.340 -0.003 0.000 0.232 4144 R C 2.358 178.660 176.300 0.004 0.000 1.131 4144 R CA 1.185 57.283 56.100 -0.002 0.000 0.955 4144 R CB -0.389 29.911 30.300 -0.000 0.000 0.851 4144 R HN 0.233 nan 8.270 nan 0.000 0.432 4145 A N 0.691 123.515 122.820 0.007 0.000 1.877 4145 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 4145 A C 2.334 179.925 177.584 0.012 0.000 1.186 4145 A CA 1.474 53.520 52.037 0.014 0.000 0.620 4145 A CB -0.659 18.354 19.000 0.021 0.000 0.822 4145 A HN 0.128 nan 8.150 nan 0.000 0.443 4146 V N 1.112 121.030 119.914 0.007 0.000 2.469 4146 V HA -0.209 3.910 4.120 -0.003 0.000 0.251 4146 V C 1.520 177.616 176.094 0.004 0.000 1.064 4146 V CA 1.966 64.269 62.300 0.005 0.000 1.066 4146 V CB -0.752 31.070 31.823 -0.000 0.000 0.667 4146 V HN 0.582 nan 8.190 nan 0.000 0.461 4147 N N -0.185 118.517 118.700 0.003 0.000 2.270 4147 N HA 0.134 4.873 4.740 -0.003 0.000 0.198 4147 N C 1.420 176.932 175.510 0.005 0.000 1.117 4147 N CA 0.883 53.934 53.050 0.003 0.000 0.845 4147 N CB 0.972 39.459 38.487 0.000 0.000 0.980 4147 N HN 0.545 nan 8.380 nan 0.000 0.486 4148 G N 1.537 110.342 108.800 0.007 0.000 2.198 4148 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 4148 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 4148 G C -0.262 174.643 174.900 0.008 0.000 1.025 4148 G CA 0.217 45.323 45.100 0.009 0.000 0.769 4148 G HN 0.410 nan 8.290 nan 0.000 0.507 4149 E N 0.912 121.116 120.200 0.006 0.000 2.231 4149 E HA 0.502 4.850 4.350 -0.003 0.000 0.277 4149 E C -1.965 174.639 176.600 0.007 0.000 0.999 4149 E CA -1.795 54.608 56.400 0.005 0.000 0.827 4149 E CB 1.745 31.446 29.700 0.002 0.000 1.101 4149 E HN 0.259 nan 8.360 nan 0.000 0.393 4150 P HA 0.159 nan 4.420 nan 0.000 0.281 4150 P C -0.880 176.423 177.300 0.005 0.000 1.249 4150 P CA -0.674 62.428 63.100 0.004 0.000 0.810 4150 P CB 0.918 32.619 31.700 0.002 0.000 1.008 4151 K N 1.161 121.563 120.400 0.003 0.000 2.295 4151 K HA 0.242 4.560 4.320 -0.003 0.000 0.270 4151 K C 1.503 178.105 176.600 0.003 0.000 1.011 4151 K CA -0.119 56.170 56.287 0.004 0.000 0.953 4151 K CB 0.554 33.055 32.500 0.003 0.000 0.956 4151 K HN 0.504 nan 8.250 nan 0.000 0.477 4152 A N 2.332 125.155 122.820 0.004 0.000 1.892 4152 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 4152 A C 2.100 179.686 177.584 0.002 0.000 1.188 4152 A CA 2.688 54.727 52.037 0.004 0.000 0.631 4152 A CB -0.768 18.235 19.000 0.004 0.000 0.822 4152 A HN 0.803 nan 8.150 nan 0.000 0.447 4153 S N -0.462 115.239 115.700 0.002 0.000 2.400 4153 S HA -0.132 4.336 4.470 -0.003 0.000 0.232 4153 S C 1.724 176.324 174.600 0.000 0.000 1.025 4153 S CA 1.459 59.659 58.200 0.001 0.000 0.993 4153 S CB -0.964 62.237 63.200 0.001 0.000 0.808 4153 S HN 0.277 nan 8.310 nan 0.000 0.478 4154 V N 1.660 121.574 119.914 0.000 0.000 2.307 4154 V HA -0.117 4.001 4.120 -0.003 0.000 0.245 4154 V C 2.660 178.753 176.094 -0.002 0.000 1.045 4154 V CA 1.611 63.911 62.300 -0.001 0.000 1.024 4154 V CB -0.741 31.082 31.823 -0.001 0.000 0.651 4154 V HN 0.461 nan 8.190 nan 0.000 0.449 4155 V N -0.346 119.568 119.914 -0.001 0.000 2.307 4155 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 4155 V C 2.572 178.665 176.094 -0.002 0.000 1.045 4155 V CA 2.543 64.842 62.300 -0.001 0.000 1.024 4155 V CB -1.062 30.762 31.823 0.001 0.000 0.651 4155 V HN 0.587 nan 8.190 nan 0.000 0.449 4156 T N -0.509 114.044 114.554 -0.001 0.000 2.684 4156 T HA -0.243 4.105 4.350 -0.003 0.000 0.267 4156 T C 1.957 176.656 174.700 -0.002 0.000 1.036 4156 T CA 1.843 63.943 62.100 -0.001 0.000 1.148 4156 T CB -0.265 68.603 68.868 0.000 0.000 0.863 4156 T HN 0.489 nan 8.240 nan 0.000 0.436 4157 E N 1.306 121.505 120.200 -0.002 0.000 2.017 4157 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 4157 E C 2.242 178.840 176.600 -0.003 0.000 0.997 4157 E CA 1.397 57.795 56.400 -0.002 0.000 0.804 4157 E CB -0.273 29.426 29.700 -0.002 0.000 0.757 4157 E HN 0.534 nan 8.360 nan 0.000 0.448 4158 Q N 0.604 120.402 119.800 -0.004 0.000 2.364 4158 Q HA -0.125 4.214 4.340 -0.003 0.000 0.209 4158 Q C 1.288 177.284 176.000 -0.006 0.000 0.977 4158 Q CA 0.499 56.299 55.803 -0.006 0.000 0.885 4158 Q CB -0.170 28.564 28.738 -0.007 0.000 0.941 4158 Q HN 0.198 nan 8.270 nan 0.000 0.464 4159 R N 0.000 120.497 120.500 -0.005 0.000 2.786 4159 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 4159 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 4159 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 4159 R HN 0.000 nan 8.270 nan 0.000 0.535