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 3gpr_1_D DATA FIRST_RESID 4001 DATA SEQUENCE cPLHWSSYNG YcYRVFSELK TWEDAESFcY AQHKGSRLAS IHSREEEAFV DATA SEQUENCE GKLASQTLKY TSMWLGLNNA WAACKWEWSD DAKLDYKVWL RRAYcAVMVV DATA SEQUENCE KTDRIFWYNR GcEKTVSFLc KFYS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 4001 c C 0.000 174.161 174.090 0.118 0.000 1.270 4001 c CA 0.000 56.387 56.329 0.097 0.000 1.963 4001 c CB 0.000 42.613 42.510 0.171 0.000 2.134 4002 P HA 0.392 nan 4.420 nan 0.000 0.296 4002 P C -0.848 176.591 177.300 0.232 0.000 1.295 4002 P CA -0.160 62.987 63.100 0.078 0.000 0.754 4002 P CB 0.378 32.017 31.700 -0.102 0.000 1.311 4003 L N -1.373 120.024 121.223 0.290 0.000 2.436 4003 L HA 0.099 4.442 4.340 0.004 0.000 0.265 4003 L C 1.131 178.403 176.870 0.669 0.000 1.168 4003 L CA -0.199 54.891 54.840 0.415 0.000 0.815 4003 L CB -0.372 41.953 42.059 0.443 0.000 1.109 4003 L HN 0.570 nan 8.230 nan 0.000 0.462 4004 H N -1.141 118.060 119.070 0.218 0.000 4.392 4004 H HA -0.200 4.358 4.556 0.004 0.000 0.131 4004 H C -0.700 174.678 175.328 0.085 0.000 0.736 4004 H CA 1.625 57.747 56.048 0.124 0.000 1.251 4004 H CB -1.377 28.435 29.762 0.084 0.000 0.781 4004 H HN 0.501 nan 8.280 nan 0.000 0.503 4005 W N 1.476 122.867 121.300 0.152 0.000 2.313 4005 W HA 0.637 5.299 4.660 0.004 0.000 0.328 4005 W C 0.715 177.302 176.519 0.113 0.000 1.197 4005 W CA -0.009 57.406 57.345 0.117 0.000 1.235 4005 W CB 0.943 30.508 29.460 0.175 0.000 1.158 4005 W HN -0.030 nan 8.180 nan 0.000 0.578 4006 S N 0.794 116.690 115.700 0.327 0.000 2.694 4006 S HA 0.714 5.186 4.470 0.004 0.000 0.278 4006 S C -0.334 174.503 174.600 0.395 0.000 1.152 4006 S CA -0.752 57.620 58.200 0.285 0.000 1.010 4006 S CB 1.184 64.490 63.200 0.177 0.000 1.104 4006 S HN 0.390 nan 8.310 nan 0.000 0.547 4007 S N -0.368 115.595 115.700 0.438 0.000 2.543 4007 S HA 0.496 4.969 4.470 0.004 0.000 0.271 4007 S C -0.627 174.230 174.600 0.429 0.000 1.148 4007 S CA -0.642 57.798 58.200 0.399 0.000 0.914 4007 S CB 0.959 64.288 63.200 0.215 0.000 1.096 4007 S HN 0.727 nan 8.310 nan 0.000 0.471 4008 Y N 3.378 123.751 120.300 0.123 0.000 2.439 4008 Y HA 0.426 4.978 4.550 0.004 0.000 0.281 4008 Y C 1.499 177.307 175.900 -0.154 0.000 1.145 4008 Y CA 1.558 59.462 58.100 -0.328 0.000 1.252 4008 Y CB 0.118 38.319 38.460 -0.432 0.000 1.271 4008 Y HN 0.820 nan 8.280 nan 0.000 0.516 4009 N N -2.474 116.142 118.700 -0.140 0.000 2.247 4009 N HA 0.098 4.841 4.740 0.004 0.000 0.317 4009 N C 0.768 176.264 175.510 -0.022 0.000 0.873 4009 N CA 0.891 53.813 53.050 -0.213 0.000 0.629 4009 N CB -0.051 38.158 38.487 -0.462 0.000 2.199 4009 N HN 0.321 nan 8.380 nan 0.000 0.945 4010 G N -1.655 107.228 108.800 0.139 0.000 3.102 4010 G HA2 0.243 4.205 3.960 0.004 0.000 0.204 4010 G HA3 0.243 4.205 3.960 0.004 0.000 0.204 4010 G C -0.897 173.884 174.900 -0.198 0.000 1.155 4010 G CA 0.057 45.155 45.100 -0.003 0.000 0.931 4010 G HN 0.116 nan 8.290 nan 0.000 0.691 4011 Y N -0.174 120.158 120.300 0.053 0.000 2.536 4011 Y HA 0.656 5.208 4.550 0.004 0.000 0.347 4011 Y C 0.019 175.868 175.900 -0.086 0.000 1.000 4011 Y CA -1.544 56.486 58.100 -0.116 0.000 1.051 4011 Y CB 1.547 39.960 38.460 -0.078 0.000 1.259 4011 Y HN -0.014 nan 8.280 nan 0.000 0.468 4012 c N 1.798 120.230 118.600 -0.280 0.000 2.411 4012 c HA 0.703 5.275 4.570 0.004 0.000 0.330 4012 c C -1.074 173.084 174.090 0.114 0.000 1.224 4012 c CA -1.208 55.132 56.329 0.019 0.000 1.770 4012 c CB -0.252 42.161 42.510 -0.161 0.000 2.297 4012 c HN 0.627 nan 8.230 nan 0.000 0.507 4013 Y N 0.960 121.456 120.300 0.328 0.000 2.499 4013 Y HA 0.796 5.349 4.550 0.004 0.000 0.347 4013 Y C 0.256 176.125 175.900 -0.051 0.000 0.987 4013 Y CA -0.785 57.419 58.100 0.173 0.000 1.044 4013 Y CB 1.269 39.795 38.460 0.110 0.000 1.245 4013 Y HN 0.669 nan 8.280 nan 0.000 0.461 4014 R N 0.692 121.044 120.500 -0.246 0.000 2.734 4014 R HA 0.855 5.197 4.340 0.004 0.000 0.271 4014 R C -2.418 173.426 176.300 -0.761 0.000 1.021 4014 R CA -0.743 54.922 56.100 -0.725 0.000 0.893 4014 R CB 2.010 31.289 30.300 -1.701 0.000 1.244 4014 R HN 0.535 nan 8.270 nan 0.000 0.464 4015 V N 2.659 122.101 119.914 -0.786 0.000 2.604 4015 V HA 0.580 4.702 4.120 0.004 0.000 0.305 4015 V C -1.129 174.507 176.094 -0.764 0.000 1.043 4015 V CA -0.649 61.270 62.300 -0.635 0.000 0.888 4015 V CB 1.663 33.290 31.823 -0.326 0.000 0.995 4015 V HN 0.513 nan 8.190 nan 0.000 0.429 4016 F N 2.019 121.738 119.950 -0.386 0.000 2.458 4016 F HA 0.423 4.953 4.527 0.004 0.000 0.336 4016 F C 1.411 177.108 175.800 -0.171 0.000 1.114 4016 F CA -0.463 57.348 58.000 -0.316 0.000 0.987 4016 F CB 2.287 40.995 39.000 -0.487 0.000 1.130 4016 F HN 0.584 nan 8.300 nan 0.000 0.458 4017 S N 0.838 116.605 115.700 0.112 0.000 2.377 4017 S HA -0.087 4.385 4.470 0.004 0.000 0.223 4017 S C 0.421 175.078 174.600 0.094 0.000 1.030 4017 S CA 0.145 58.386 58.200 0.068 0.000 0.970 4017 S CB -0.904 62.327 63.200 0.051 0.000 0.830 4017 S HN 0.696 nan 8.310 nan 0.000 0.473 4018 E N 3.946 124.225 120.200 0.132 0.000 2.606 4018 E HA 0.114 4.466 4.350 0.004 0.000 0.248 4018 E C 0.218 176.924 176.600 0.177 0.000 1.005 4018 E CA -0.413 56.064 56.400 0.129 0.000 0.946 4018 E CB -0.254 29.524 29.700 0.129 0.000 0.928 4018 E HN 0.688 nan 8.360 nan 0.000 0.494 4019 L N 1.256 122.546 121.223 0.112 0.000 2.367 4019 L HA 0.463 4.806 4.340 0.004 0.000 0.275 4019 L C -0.358 176.590 176.870 0.130 0.000 1.129 4019 L CA -0.533 54.369 54.840 0.103 0.000 0.839 4019 L CB 0.470 42.540 42.059 0.019 0.000 1.133 4019 L HN 0.464 nan 8.230 nan 0.000 0.453 4020 K N 1.511 122.020 120.400 0.183 0.000 2.495 4020 K HA 0.451 4.773 4.320 0.004 0.000 0.268 4020 K C -0.315 176.467 176.600 0.304 0.000 1.008 4020 K CA -0.661 55.718 56.287 0.153 0.000 0.882 4020 K CB 2.088 34.628 32.500 0.067 0.000 1.443 4020 K HN 0.830 nan 8.250 nan 0.000 0.447 4021 T N -2.406 112.285 114.554 0.228 0.000 2.680 4021 T HA -0.041 4.312 4.350 0.004 0.000 0.314 4021 T C 0.753 175.618 174.700 0.275 0.000 1.045 4021 T CA -0.077 62.214 62.100 0.318 0.000 1.025 4021 T CB 0.382 69.311 68.868 0.102 0.000 1.000 4021 T HN 0.782 nan 8.240 nan 0.000 0.535 4022 W N 0.458 121.540 121.300 -0.363 0.000 2.518 4022 W HA 0.098 4.760 4.660 0.004 0.000 0.273 4022 W C 2.257 178.476 176.519 -0.501 0.000 1.247 4022 W CA 0.941 57.687 57.345 -0.998 0.000 1.288 4022 W CB -0.231 28.387 29.460 -1.404 0.000 1.107 4022 W HN 0.932 nan 8.180 nan 0.000 0.586 4023 E N 1.256 121.284 120.200 -0.286 0.000 2.006 4023 E HA -0.263 4.089 4.350 0.004 0.000 0.192 4023 E C 1.861 178.229 176.600 -0.387 0.000 0.993 4023 E CA 2.350 58.553 56.400 -0.329 0.000 0.808 4023 E CB -0.748 28.878 29.700 -0.123 0.000 0.764 4023 E HN 0.315 nan 8.360 nan 0.000 0.449 4024 D N 0.234 120.471 120.400 -0.272 0.000 2.351 4024 D HA -0.114 4.529 4.640 0.004 0.000 0.216 4024 D C 1.552 177.634 176.300 -0.364 0.000 0.968 4024 D CA 1.191 55.038 54.000 -0.255 0.000 0.899 4024 D CB -0.446 40.238 40.800 -0.193 0.000 0.907 4024 D HN 0.285 nan 8.370 nan 0.000 0.514 4025 A N 0.296 122.757 122.820 -0.599 0.000 1.970 4025 A HA -0.096 4.226 4.320 0.004 0.000 0.216 4025 A C 2.176 179.399 177.584 -0.601 0.000 1.170 4025 A CA 1.414 52.837 52.037 -1.025 0.000 0.645 4025 A CB -0.483 17.887 19.000 -1.049 0.000 0.816 4025 A HN 0.228 nan 8.150 nan 0.000 0.447 4026 E N 0.652 120.445 120.200 -0.678 0.000 2.122 4026 E HA -0.097 4.256 4.350 0.004 0.000 0.190 4026 E C 2.110 178.338 176.600 -0.619 0.000 0.977 4026 E CA 1.589 57.559 56.400 -0.716 0.000 0.820 4026 E CB -0.268 28.878 29.700 -0.923 0.000 0.770 4026 E HN 0.601 nan 8.360 nan 0.000 0.462 4027 S N -0.415 115.078 115.700 -0.345 0.000 2.414 4027 S HA -0.054 4.419 4.470 0.004 0.000 0.227 4027 S C 2.098 176.758 174.600 0.100 0.000 1.022 4027 S CA 0.401 58.551 58.200 -0.083 0.000 0.958 4027 S CB -0.750 62.414 63.200 -0.059 0.000 0.797 4027 S HN 0.423 nan 8.310 nan 0.000 0.493 4028 F N 1.656 121.530 119.950 -0.125 0.000 2.039 4028 F HA -0.184 4.345 4.527 0.004 0.000 0.294 4028 F C 2.493 178.344 175.800 0.085 0.000 1.130 4028 F CA 1.227 59.217 58.000 -0.018 0.000 1.189 4028 F CB -0.489 38.509 39.000 -0.003 0.000 0.983 4028 F HN 0.280 nan 8.300 nan 0.000 0.471 4029 c N 0.313 119.024 118.600 0.184 0.000 2.398 4029 c HA -0.275 4.298 4.570 0.004 0.000 0.276 4029 c C 2.489 176.693 174.090 0.191 0.000 1.222 4029 c CA 0.982 57.387 56.329 0.127 0.000 1.746 4029 c CB -1.856 40.750 42.510 0.161 0.000 2.039 4029 c HN 0.555 nan 8.230 nan 0.000 0.470 4030 Y N 0.609 120.948 120.300 0.064 0.000 2.425 4030 Y HA -0.308 4.244 4.550 0.004 0.000 0.285 4030 Y C 2.506 178.416 175.900 0.015 0.000 1.170 4030 Y CA 0.544 58.660 58.100 0.027 0.000 1.304 4030 Y CB -0.183 38.285 38.460 0.014 0.000 0.972 4030 Y HN 0.439 nan 8.280 nan 0.000 0.558 4031 A N -0.314 122.630 122.820 0.207 0.000 1.862 4031 A HA -0.130 4.193 4.320 0.004 0.000 0.211 4031 A C 1.772 179.364 177.584 0.014 0.000 1.220 4031 A CA 0.734 52.839 52.037 0.114 0.000 0.616 4031 A CB -0.616 18.494 19.000 0.184 0.000 0.878 4031 A HN 0.254 nan 8.150 nan 0.000 0.453 4032 Q N -0.387 119.415 119.800 0.003 0.000 2.001 4032 Q HA -0.216 4.126 4.340 0.004 0.000 0.222 4032 Q C 1.284 177.110 176.000 -0.289 0.000 1.063 4032 Q CA 2.337 58.062 55.803 -0.130 0.000 0.911 4032 Q CB -0.412 28.247 28.738 -0.133 0.000 1.041 4032 Q HN 0.812 nan 8.270 nan 0.000 0.433 4033 H N -1.519 117.250 119.070 -0.501 0.000 3.196 4033 H HA 0.435 4.993 4.556 0.004 0.000 0.303 4033 H C -0.786 174.356 175.328 -0.309 0.000 1.605 4033 H CA -0.838 54.885 56.048 -0.542 0.000 1.351 4033 H CB 0.896 29.970 29.762 -1.148 0.000 1.860 4033 H HN 0.117 nan 8.280 nan 0.000 0.697 4034 K N -0.272 120.295 120.400 0.278 0.000 2.298 4034 K HA 0.240 4.562 4.320 0.004 0.000 0.280 4034 K C 0.543 177.040 176.600 -0.172 0.000 1.032 4034 K CA 0.698 57.052 56.287 0.112 0.000 0.958 4034 K CB 0.210 32.871 32.500 0.267 0.000 0.978 4034 K HN 0.834 nan 8.250 nan 0.000 0.472 4035 G N 2.457 111.183 108.800 -0.123 0.000 2.200 4035 G HA2 -0.326 3.636 3.960 0.004 0.000 0.267 4035 G HA3 -0.326 3.636 3.960 0.004 0.000 0.267 4035 G C -0.043 174.770 174.900 -0.144 0.000 0.993 4035 G CA 0.830 45.809 45.100 -0.202 0.000 0.701 4035 G HN 0.791 nan 8.290 nan 0.000 0.524 4036 S N -0.242 115.445 115.700 -0.021 0.000 2.481 4036 S HA 0.645 5.118 4.470 0.004 0.000 0.282 4036 S C 0.503 175.268 174.600 0.275 0.000 1.243 4036 S CA -0.029 58.248 58.200 0.130 0.000 1.078 4036 S CB 1.361 64.580 63.200 0.031 0.000 0.916 4036 S HN 0.703 nan 8.310 nan 0.000 0.495 4037 R N 1.531 122.175 120.500 0.240 0.000 2.869 4037 R HA 0.501 4.843 4.340 0.004 0.000 0.263 4037 R C -0.615 175.759 176.300 0.124 0.000 1.066 4037 R CA -1.153 55.059 56.100 0.188 0.000 0.960 4037 R CB 0.871 31.314 30.300 0.239 0.000 1.221 4037 R HN 0.519 nan 8.270 nan 0.000 0.474 4038 L N 1.851 123.101 121.223 0.045 0.000 2.543 4038 L HA 0.043 4.385 4.340 0.004 0.000 0.285 4038 L C 0.711 177.646 176.870 0.108 0.000 1.236 4038 L CA -0.056 54.839 54.840 0.092 0.000 0.871 4038 L CB 0.195 42.284 42.059 0.051 0.000 1.121 4038 L HN 0.740 nan 8.230 nan 0.000 0.501 4039 A N 3.145 126.037 122.820 0.120 0.000 2.561 4039 A HA 0.295 4.618 4.320 0.004 0.000 0.234 4039 A C 0.355 177.994 177.584 0.092 0.000 1.055 4039 A CA 0.230 52.327 52.037 0.100 0.000 0.756 4039 A CB -0.026 19.067 19.000 0.155 0.000 0.986 4039 A HN 0.759 nan 8.150 nan 0.000 0.505 4040 S N 1.088 116.838 115.700 0.084 0.000 2.542 4040 S HA 0.779 5.252 4.470 0.004 0.000 0.293 4040 S C -0.708 173.920 174.600 0.046 0.000 1.089 4040 S CA -0.660 57.576 58.200 0.060 0.000 0.961 4040 S CB 1.370 64.615 63.200 0.075 0.000 1.062 4040 S HN 0.584 nan 8.310 nan 0.000 0.483 4041 I N 3.016 123.627 120.570 0.069 0.000 2.521 4041 I HA 0.272 4.444 4.170 0.004 0.000 0.277 4041 I C -0.701 175.483 176.117 0.112 0.000 1.054 4041 I CA -0.567 60.777 61.300 0.073 0.000 1.117 4041 I CB 1.116 39.313 38.000 0.330 0.000 1.217 4041 I HN 0.989 nan 8.210 nan 0.000 0.469 4042 H N 2.408 121.528 119.070 0.084 0.000 2.481 4042 H HA 0.630 5.189 4.556 0.004 0.000 0.273 4042 H C -0.363 174.980 175.328 0.026 0.000 1.145 4042 H CA -0.775 55.312 56.048 0.065 0.000 0.964 4042 H CB 0.571 30.357 29.762 0.038 0.000 1.722 4042 H HN 0.338 nan 8.280 nan 0.000 0.573 4043 S N -0.126 115.601 115.700 0.045 0.000 2.606 4043 S HA 0.235 4.707 4.470 0.004 0.000 0.290 4043 S C 0.447 175.022 174.600 -0.041 0.000 1.103 4043 S CA -0.872 57.347 58.200 0.032 0.000 0.870 4043 S CB 0.877 64.109 63.200 0.054 0.000 1.077 4043 S HN 0.427 nan 8.310 nan 0.000 0.448 4044 R N 1.978 122.456 120.500 -0.036 0.000 2.080 4044 R HA -0.109 4.233 4.340 0.004 0.000 0.236 4044 R C 1.883 178.148 176.300 -0.057 0.000 1.137 4044 R CA 1.820 57.883 56.100 -0.061 0.000 0.943 4044 R CB -0.367 29.902 30.300 -0.052 0.000 0.846 4044 R HN 0.832 nan 8.270 nan 0.000 0.431 4045 E N 0.745 120.923 120.200 -0.037 0.000 2.331 4045 E HA -0.237 4.115 4.350 0.004 0.000 0.199 4045 E C 1.730 178.263 176.600 -0.111 0.000 1.008 4045 E CA 1.091 57.476 56.400 -0.024 0.000 0.843 4045 E CB 0.147 29.864 29.700 0.028 0.000 0.761 4045 E HN 0.381 nan 8.360 nan 0.000 0.507 4046 E N -0.037 120.049 120.200 -0.188 0.000 2.216 4046 E HA -0.120 4.233 4.350 0.004 0.000 0.192 4046 E C 1.884 178.383 176.600 -0.168 0.000 0.973 4046 E CA 0.316 56.512 56.400 -0.340 0.000 0.851 4046 E CB 0.134 29.588 29.700 -0.410 0.000 0.804 4046 E HN 0.272 nan 8.360 nan 0.000 0.477 4047 E N 0.232 120.374 120.200 -0.096 0.000 2.046 4047 E HA -0.113 4.239 4.350 0.004 0.000 0.190 4047 E C 1.891 178.459 176.600 -0.052 0.000 0.982 4047 E CA 0.893 57.261 56.400 -0.054 0.000 0.800 4047 E CB -0.093 29.553 29.700 -0.091 0.000 0.756 4047 E HN 0.262 nan 8.360 nan 0.000 0.449 4048 A N 0.393 123.186 122.820 -0.044 0.000 2.070 4048 A HA -0.156 4.167 4.320 0.004 0.000 0.220 4048 A C 1.871 179.457 177.584 0.005 0.000 1.159 4048 A CA 0.943 52.965 52.037 -0.024 0.000 0.656 4048 A CB -0.739 18.256 19.000 -0.008 0.000 0.800 4048 A HN 0.513 nan 8.150 nan 0.000 0.453 4049 F N 0.384 120.234 119.950 -0.168 0.000 2.163 4049 F HA -0.067 4.462 4.527 0.004 0.000 0.297 4049 F C 2.035 177.704 175.800 -0.218 0.000 1.094 4049 F CA 1.700 59.581 58.000 -0.198 0.000 1.290 4049 F CB -0.129 38.672 39.000 -0.332 0.000 1.017 4049 F HN 0.018 nan 8.300 nan 0.000 0.483 4050 V N 0.062 119.795 119.914 -0.302 0.000 2.871 4050 V HA -0.046 4.076 4.120 0.004 0.000 0.256 4050 V C 2.651 178.623 176.094 -0.202 0.000 1.082 4050 V CA 1.401 63.506 62.300 -0.324 0.000 1.105 4050 V CB -1.417 30.327 31.823 -0.131 0.000 0.713 4050 V HN 0.493 nan 8.190 nan 0.000 0.473 4051 G N 0.115 108.835 108.800 -0.133 0.000 2.535 4051 G HA2 -0.179 3.784 3.960 0.004 0.000 0.218 4051 G HA3 -0.179 3.784 3.960 0.004 0.000 0.218 4051 G C 1.555 176.390 174.900 -0.107 0.000 1.122 4051 G CA 0.527 45.578 45.100 -0.082 0.000 0.769 4051 G HN 0.525 nan 8.290 nan 0.000 0.549 4052 K N -0.695 119.598 120.400 -0.178 0.000 2.348 4052 K HA 0.325 4.647 4.320 0.004 0.000 0.194 4052 K C 2.156 178.634 176.600 -0.203 0.000 1.052 4052 K CA -0.219 55.966 56.287 -0.170 0.000 1.004 4052 K CB 0.150 32.547 32.500 -0.171 0.000 0.873 4052 K HN 0.212 nan 8.250 nan 0.000 0.523 4053 L N 0.644 121.696 121.223 -0.286 0.000 2.044 4053 L HA -0.006 4.337 4.340 0.004 0.000 0.205 4053 L C 2.268 179.033 176.870 -0.175 0.000 1.075 4053 L CA 1.028 55.710 54.840 -0.264 0.000 0.747 4053 L CB -0.393 41.460 42.059 -0.343 0.000 0.903 4053 L HN 0.103 nan 8.230 nan 0.000 0.435 4054 A N -1.456 121.279 122.820 -0.141 0.000 2.252 4054 A HA -0.036 4.286 4.320 0.004 0.000 0.207 4054 A C 2.294 179.838 177.584 -0.067 0.000 1.194 4054 A CA 1.137 53.120 52.037 -0.091 0.000 0.809 4054 A CB -0.223 18.748 19.000 -0.047 0.000 0.814 4054 A HN 0.323 nan 8.150 nan 0.000 0.482 4055 S N -1.526 114.125 115.700 -0.082 0.000 2.497 4055 S HA 0.004 4.476 4.470 0.004 0.000 0.221 4055 S C 1.842 176.403 174.600 -0.065 0.000 1.037 4055 S CA 0.827 58.987 58.200 -0.066 0.000 0.920 4055 S CB -0.114 63.046 63.200 -0.068 0.000 0.800 4055 S HN 0.684 nan 8.310 nan 0.000 0.505 4056 Q N -0.135 119.618 119.800 -0.078 0.000 2.373 4056 Q HA 0.072 4.414 4.340 0.004 0.000 0.210 4056 Q C 1.317 177.279 176.000 -0.065 0.000 0.913 4056 Q CA 1.009 56.771 55.803 -0.069 0.000 0.911 4056 Q CB 0.084 28.776 28.738 -0.077 0.000 1.040 4056 Q HN 0.486 nan 8.270 nan 0.000 0.521 4057 T N 0.716 115.222 114.554 -0.080 0.000 2.978 4057 T HA 0.161 4.513 4.350 0.004 0.000 0.262 4057 T C 0.548 175.220 174.700 -0.048 0.000 1.063 4057 T CA 0.633 62.685 62.100 -0.080 0.000 1.140 4057 T CB 0.207 68.998 68.868 -0.129 0.000 0.886 4057 T HN 0.099 nan 8.240 nan 0.000 0.470 4058 L N -0.231 120.972 121.223 -0.034 0.000 2.303 4058 L HA 0.495 4.837 4.340 0.004 0.000 0.256 4058 L C 1.050 177.933 176.870 0.021 0.000 1.034 4058 L CA -0.889 53.955 54.840 0.006 0.000 0.832 4058 L CB 2.333 44.402 42.059 0.016 0.000 1.403 4058 L HN -0.243 nan 8.230 nan 0.000 0.419 4059 K N -0.219 120.231 120.400 0.083 0.000 2.168 4059 K HA 0.104 4.426 4.320 0.004 0.000 0.201 4059 K C -0.044 176.543 176.600 -0.022 0.000 1.049 4059 K CA 0.679 56.998 56.287 0.052 0.000 0.974 4059 K CB 0.285 32.878 32.500 0.155 0.000 0.792 4059 K HN 0.375 nan 8.250 nan 0.000 0.463 4060 Y N 0.346 120.631 120.300 -0.025 0.000 2.780 4060 Y HA 0.265 4.817 4.550 0.004 0.000 0.340 4060 Y C -0.021 175.865 175.900 -0.022 0.000 1.216 4060 Y CA -0.736 57.349 58.100 -0.024 0.000 1.245 4060 Y CB 1.038 39.480 38.460 -0.029 0.000 1.492 4060 Y HN -0.077 nan 8.280 nan 0.000 0.660 4061 T N -1.567 113.093 114.554 0.177 0.000 3.050 4061 T HA 0.687 5.039 4.350 0.004 0.000 0.310 4061 T C -1.134 173.599 174.700 0.056 0.000 0.978 4061 T CA -0.807 61.348 62.100 0.091 0.000 1.013 4061 T CB 0.546 69.464 68.868 0.084 0.000 1.000 4061 T HN 0.413 nan 8.240 nan 0.000 0.447 4062 S N 4.212 119.922 115.700 0.016 0.000 2.387 4062 S HA 0.558 5.030 4.470 0.004 0.000 0.211 4062 S C -0.547 173.993 174.600 -0.100 0.000 1.055 4062 S CA -0.929 57.241 58.200 -0.051 0.000 1.133 4062 S CB 0.348 63.498 63.200 -0.082 0.000 1.235 4062 S HN 0.986 nan 8.310 nan 0.000 0.425 4063 M N -0.103 119.450 119.600 -0.077 0.000 2.534 4063 M HA 0.598 5.080 4.480 0.004 0.000 0.280 4063 M C -1.237 175.100 176.300 0.063 0.000 1.217 4063 M CA -0.958 54.294 55.300 -0.080 0.000 0.893 4063 M CB 1.134 33.755 32.600 0.035 0.000 1.730 4063 M HN 0.450 nan 8.290 nan 0.000 0.483 4064 W N 1.199 122.664 121.300 0.275 0.000 1.645 4064 W HA 0.557 5.220 4.660 0.004 0.000 0.351 4064 W C -0.193 176.455 176.519 0.215 0.000 1.568 4064 W CA -0.698 56.829 57.345 0.302 0.000 1.739 4064 W CB 0.292 30.024 29.460 0.454 0.000 1.441 4064 W HN 0.438 nan 8.180 nan 0.000 0.759 4065 L N 0.282 121.834 121.223 0.547 0.000 2.592 4065 L HA 0.226 4.568 4.340 0.004 0.000 0.258 4065 L C 0.723 177.745 176.870 0.255 0.000 0.926 4065 L CA -0.198 54.765 54.840 0.205 0.000 0.885 4065 L CB 1.207 43.184 42.059 -0.137 0.000 1.380 4065 L HN 0.685 nan 8.230 nan 0.000 0.415 4066 G N 3.340 112.231 108.800 0.152 0.000 2.615 4066 G HA2 -0.125 3.838 3.960 0.004 0.000 0.213 4066 G HA3 -0.125 3.838 3.960 0.004 0.000 0.213 4066 G C 0.509 175.492 174.900 0.138 0.000 1.135 4066 G CA 0.209 45.414 45.100 0.176 0.000 0.772 4066 G HN 0.373 nan 8.290 nan 0.000 0.542 4067 L N 1.192 122.411 121.223 -0.007 0.000 2.416 4067 L HA 0.278 4.620 4.340 0.004 0.000 0.272 4067 L C -0.558 176.283 176.870 -0.048 0.000 1.161 4067 L CA -0.437 54.363 54.840 -0.065 0.000 0.845 4067 L CB 0.662 42.588 42.059 -0.221 0.000 1.119 4067 L HN -0.059 nan 8.230 nan 0.000 0.464 4068 N N 5.120 123.801 118.700 -0.032 0.000 2.816 4068 N HA 0.240 4.983 4.740 0.004 0.000 0.236 4068 N C -0.219 175.246 175.510 -0.076 0.000 1.076 4068 N CA -0.163 52.827 53.050 -0.099 0.000 0.902 4068 N CB 0.423 38.899 38.487 -0.019 0.000 1.149 4068 N HN 0.743 nan 8.380 nan 0.000 0.506 4069 N N 1.675 120.324 118.700 -0.086 0.000 2.075 4069 N HA 0.210 4.953 4.740 0.004 0.000 0.192 4069 N C 0.205 175.714 175.510 -0.002 0.000 1.081 4069 N CA 0.240 53.284 53.050 -0.011 0.000 0.985 4069 N CB -0.081 38.425 38.487 0.031 0.000 1.154 4069 N HN 0.496 nan 8.380 nan 0.000 0.484 4070 A N -0.462 122.385 122.820 0.046 0.000 2.459 4070 A HA -0.220 4.103 4.320 0.004 0.000 0.685 4070 A C 0.284 177.963 177.584 0.160 0.000 0.157 4070 A CA 0.867 52.962 52.037 0.096 0.000 0.058 4070 A CB -1.404 17.598 19.000 0.004 0.000 3.969 4070 A HN 0.758 nan 8.150 nan 0.000 0.548 4071 W N 2.495 123.818 121.300 0.039 0.000 2.257 4071 W HA 0.361 5.024 4.660 0.004 0.000 0.308 4071 W C 1.675 178.203 176.519 0.014 0.000 1.066 4071 W CA 3.624 60.987 57.345 0.030 0.000 1.195 4071 W CB -1.062 28.429 29.460 0.051 0.000 1.215 4071 W HN 2.606 nan 8.180 nan 0.000 0.460 4072 A N 0.799 123.404 122.820 -0.359 0.000 5.798 4072 A HA 0.173 4.496 4.320 0.004 0.000 0.300 4072 A C 0.084 177.122 177.584 -0.911 0.000 1.909 4072 A CA 2.371 54.033 52.037 -0.624 0.000 0.724 4072 A CB -2.104 16.773 19.000 -0.205 0.000 1.265 4072 A HN 2.074 nan 8.150 nan 0.000 0.385 4073 A N -4.234 118.300 122.820 -0.476 0.000 2.528 4073 A HA 0.528 4.851 4.320 0.004 0.000 0.306 4073 A C 0.561 178.048 177.584 -0.162 0.000 1.042 4073 A CA 0.707 52.520 52.037 -0.373 0.000 0.950 4073 A CB 0.100 18.807 19.000 -0.488 0.000 1.374 4073 A HN 2.572 nan 8.150 nan 0.000 0.387 4074 C N 2.164 121.396 119.300 -0.113 0.000 2.403 4074 C HA 0.142 4.604 4.460 0.004 0.000 0.279 4074 C C 0.927 175.911 174.990 -0.010 0.000 1.269 4074 C CA 2.164 61.153 59.018 -0.049 0.000 1.774 4074 C CB -1.313 26.404 27.740 -0.039 0.000 1.993 4074 C HN 1.109 nan 8.230 nan 0.000 0.496 4075 K N -2.620 117.784 120.400 0.007 0.000 2.688 4075 K HA 0.188 4.510 4.320 0.004 0.000 0.270 4075 K C -1.042 175.654 176.600 0.161 0.000 1.013 4075 K CA -0.811 55.538 56.287 0.103 0.000 0.924 4075 K CB -0.689 31.837 32.500 0.044 0.000 1.378 4075 K HN 0.176 nan 8.250 nan 0.000 0.402 4076 W N 2.257 123.566 121.300 0.015 0.000 2.073 4076 W HA 0.025 4.686 4.660 0.003 0.000 0.358 4076 W C 1.913 178.478 176.519 0.078 0.000 1.321 4076 W CA 0.589 57.971 57.345 0.062 0.000 1.317 4076 W CB 0.249 29.795 29.460 0.142 0.000 1.226 4076 W HN 0.968 nan 8.180 nan 0.000 0.622 4077 E N 0.649 121.039 120.200 0.317 0.000 2.171 4077 E HA -0.240 4.112 4.350 0.004 0.000 0.197 4077 E C 1.702 178.467 176.600 0.274 0.000 0.997 4077 E CA 1.971 58.504 56.400 0.221 0.000 0.810 4077 E CB -0.510 29.308 29.700 0.196 0.000 0.738 4077 E HN 0.453 nan 8.360 nan 0.000 0.467 4078 W N -0.494 120.910 121.300 0.174 0.000 2.345 4078 W HA 0.006 4.667 4.660 0.002 0.000 0.315 4078 W C 1.987 178.551 176.519 0.076 0.000 1.116 4078 W CA 2.270 59.676 57.345 0.102 0.000 1.239 4078 W CB -0.540 28.964 29.460 0.073 0.000 1.217 4078 W HN 0.034 nan 8.180 nan 0.000 0.455 4079 S N -2.171 113.377 115.700 -0.253 0.000 4.257 4079 S HA -0.021 4.451 4.470 0.004 0.000 0.208 4079 S C -0.416 174.055 174.600 -0.215 0.000 1.152 4079 S CA -0.116 57.762 58.200 -0.538 0.000 1.110 4079 S CB -0.582 61.863 63.200 -1.258 0.000 1.434 4079 S HN 0.284 nan 8.310 nan 0.000 0.509 4080 D N 3.511 123.846 120.400 -0.108 0.000 2.443 4080 D HA 0.102 4.744 4.640 0.004 0.000 0.239 4080 D C -0.508 175.895 176.300 0.172 0.000 1.136 4080 D CA 0.277 54.317 54.000 0.067 0.000 0.879 4080 D CB 0.775 41.699 40.800 0.207 0.000 1.195 4080 D HN 0.298 nan 8.370 nan 0.000 0.443 4081 D N 1.117 121.609 120.400 0.153 0.000 2.356 4081 D HA 0.182 4.824 4.640 0.004 0.000 0.258 4081 D C -0.564 175.982 176.300 0.410 0.000 1.279 4081 D CA -0.582 53.573 54.000 0.258 0.000 1.016 4081 D CB 0.064 40.929 40.800 0.108 0.000 1.107 4081 D HN 0.265 nan 8.370 nan 0.000 0.544 4082 A N 0.129 123.170 122.820 0.369 0.000 2.798 4082 A HA 0.147 4.470 4.320 0.004 0.000 0.316 4082 A C 1.106 178.825 177.584 0.226 0.000 1.506 4082 A CA -0.624 51.691 52.037 0.464 0.000 1.162 4082 A CB -0.164 18.885 19.000 0.081 0.000 1.138 4082 A HN 0.365 nan 8.150 nan 0.000 0.532 4083 K N 1.086 121.594 120.400 0.180 0.000 1.995 4083 K HA 0.099 4.422 4.320 0.004 0.000 0.207 4083 K C 0.651 177.320 176.600 0.115 0.000 1.041 4083 K CA 0.886 57.234 56.287 0.102 0.000 0.942 4083 K CB -0.288 32.237 32.500 0.043 0.000 0.731 4083 K HN 0.643 nan 8.250 nan 0.000 0.439 4084 L N 2.166 123.450 121.223 0.101 0.000 2.325 4084 L HA 0.204 4.547 4.340 0.004 0.000 0.278 4084 L C -1.027 175.939 176.870 0.160 0.000 1.023 4084 L CA -0.553 54.333 54.840 0.076 0.000 0.811 4084 L CB 1.385 43.423 42.059 -0.035 0.000 1.249 4084 L HN 0.253 nan 8.230 nan 0.000 0.431 4085 D N 2.052 122.559 120.400 0.178 0.000 2.714 4085 D HA 0.293 4.936 4.640 0.004 0.000 0.278 4085 D C -0.906 175.535 176.300 0.236 0.000 1.102 4085 D CA -0.275 53.895 54.000 0.283 0.000 1.108 4085 D CB 1.192 42.266 40.800 0.457 0.000 1.444 4085 D HN 0.604 nan 8.370 nan 0.000 0.568 4086 Y N -0.848 119.523 120.300 0.117 0.000 3.141 4086 Y HA 0.137 4.690 4.550 0.004 0.000 0.226 4086 Y C 0.081 175.806 175.900 -0.291 0.000 0.951 4086 Y CA -0.787 57.293 58.100 -0.035 0.000 1.156 4086 Y CB 0.778 39.241 38.460 0.004 0.000 1.256 4086 Y HN 0.034 nan 8.280 nan 0.000 0.679 4087 K N -0.086 120.158 120.400 -0.261 0.000 2.136 4087 K HA 0.201 4.523 4.320 0.004 0.000 0.237 4087 K C 0.966 176.949 176.600 -1.027 0.000 1.048 4087 K CA -0.167 55.819 56.287 -0.501 0.000 0.880 4087 K CB 1.130 33.365 32.500 -0.443 0.000 1.105 4087 K HN -0.016 nan 8.250 nan 0.000 0.507 4088 V N -0.064 119.431 119.914 -0.698 0.000 3.306 4088 V HA -0.073 4.050 4.120 0.004 0.000 0.264 4088 V C -0.318 175.566 176.094 -0.351 0.000 1.149 4088 V CA 0.214 62.152 62.300 -0.602 0.000 1.143 4088 V CB -0.913 30.747 31.823 -0.271 0.000 0.767 4088 V HN 0.673 nan 8.190 nan 0.000 0.476 4089 W N -0.806 120.435 121.300 -0.097 0.000 3.079 4089 W HA -0.166 4.497 4.660 0.004 0.000 0.456 4089 W C -0.216 176.255 176.519 -0.079 0.000 1.859 4089 W CA -0.266 57.024 57.345 -0.093 0.000 0.459 4089 W CB -1.491 27.944 29.460 -0.041 0.000 2.859 4089 W HN 0.171 nan 8.180 nan 0.000 0.416 4090 L N 3.738 125.024 121.223 0.105 0.000 2.512 4090 L HA 0.171 4.513 4.340 0.004 0.000 0.291 4090 L C 0.580 177.468 176.870 0.029 0.000 1.360 4090 L CA -0.542 54.328 54.840 0.050 0.000 0.655 4090 L CB -0.011 42.043 42.059 -0.008 0.000 0.968 4090 L HN 0.471 nan 8.230 nan 0.000 0.517 4091 R N 1.475 122.027 120.500 0.087 0.000 1.470 4091 R HA -0.194 4.148 4.340 0.004 0.000 0.398 4091 R C -0.637 175.702 176.300 0.066 0.000 1.311 4091 R CA 1.459 57.635 56.100 0.125 0.000 1.214 4091 R CB -0.298 30.017 30.300 0.025 0.000 3.485 4091 R HN 0.832 nan 8.270 nan 0.000 0.483 4092 R N 2.661 123.283 120.500 0.203 0.000 4.897 4092 R HA 0.200 4.542 4.340 0.004 0.000 0.090 4092 R C -0.062 176.465 176.300 0.378 0.000 0.661 4092 R CA 0.136 56.336 56.100 0.167 0.000 1.205 4092 R CB -0.226 30.079 30.300 0.009 0.000 1.492 4092 R HN 0.586 nan 8.270 nan 0.000 0.398 4093 A N 2.342 125.393 122.820 0.385 0.000 2.535 4093 A HA 0.273 4.595 4.320 0.004 0.000 0.290 4093 A C -1.118 176.604 177.584 0.230 0.000 1.270 4093 A CA 0.857 53.073 52.037 0.297 0.000 0.937 4093 A CB -0.690 18.434 19.000 0.208 0.000 1.096 4093 A HN 0.269 nan 8.150 nan 0.000 0.534 4094 Y N -0.186 120.117 120.300 0.004 0.000 2.638 4094 Y HA 0.509 5.061 4.550 0.004 0.000 0.339 4094 Y C 0.156 175.980 175.900 -0.125 0.000 1.084 4094 Y CA -1.285 56.789 58.100 -0.044 0.000 1.068 4094 Y CB 1.715 40.184 38.460 0.015 0.000 1.294 4094 Y HN 0.536 nan 8.280 nan 0.000 0.480 4095 c N 2.116 120.675 118.600 -0.069 0.000 2.351 4095 c HA 0.834 5.407 4.570 0.004 0.000 0.326 4095 c C 0.484 174.552 174.090 -0.036 0.000 1.272 4095 c CA -0.950 55.216 56.329 -0.272 0.000 1.650 4095 c CB 0.071 42.100 42.510 -0.802 0.000 2.257 4095 c HN 0.869 nan 8.230 nan 0.000 0.505 4096 A N 3.114 125.922 122.820 -0.020 0.000 2.406 4096 A HA 0.607 4.930 4.320 0.004 0.000 0.243 4096 A C 0.482 178.185 177.584 0.198 0.000 1.082 4096 A CA 0.436 52.539 52.037 0.111 0.000 0.786 4096 A CB 0.215 19.242 19.000 0.045 0.000 1.029 4096 A HN 1.541 nan 8.150 nan 0.000 0.495 4097 V N -1.598 118.491 119.914 0.293 0.000 4.087 4097 V HA 0.895 5.018 4.120 0.004 0.000 0.307 4097 V C -0.505 175.824 176.094 0.391 0.000 1.472 4097 V CA -0.341 62.161 62.300 0.338 0.000 0.924 4097 V CB 1.164 33.194 31.823 0.345 0.000 1.193 4097 V HN 1.527 nan 8.190 nan 0.000 0.472 4098 M N 0.071 119.920 119.600 0.416 0.000 2.342 4098 M HA 0.829 5.311 4.480 0.004 0.000 0.276 4098 M C -2.181 174.325 176.300 0.343 0.000 1.054 4098 M CA -0.346 55.281 55.300 0.546 0.000 0.930 4098 M CB 1.456 34.403 32.600 0.579 0.000 1.929 4098 M HN 0.505 nan 8.290 nan 0.000 0.492 4099 V N 2.030 122.172 119.914 0.380 0.000 3.049 4099 V HA 0.567 4.690 4.120 0.004 0.000 0.309 4099 V C 0.074 176.312 176.094 0.241 0.000 1.148 4099 V CA -0.944 61.450 62.300 0.157 0.000 0.990 4099 V CB 2.282 34.006 31.823 -0.165 0.000 1.039 4099 V HN 0.798 nan 8.190 nan 0.000 0.430 4100 V N 2.353 122.347 119.914 0.133 0.000 2.872 4100 V HA 0.183 4.305 4.120 0.004 0.000 0.307 4100 V C 0.548 176.709 176.094 0.113 0.000 1.072 4100 V CA 0.232 62.605 62.300 0.122 0.000 1.148 4100 V CB 0.873 32.721 31.823 0.041 0.000 0.954 4100 V HN 0.922 nan 8.190 nan 0.000 0.490 4101 K N 1.650 122.105 120.400 0.091 0.000 3.394 4101 K HA 0.218 4.540 4.320 0.004 0.000 0.175 4101 K C 0.033 176.602 176.600 -0.052 0.000 1.047 4101 K CA -0.005 56.277 56.287 -0.007 0.000 0.814 4101 K CB 0.253 32.664 32.500 -0.147 0.000 0.803 4101 K HN 0.903 nan 8.250 nan 0.000 0.522 4102 T N 0.942 115.485 114.554 -0.018 0.000 4.039 4102 T HA -0.226 4.126 4.350 0.004 0.000 0.352 4102 T C -0.570 174.128 174.700 -0.003 0.000 0.756 4102 T CA 1.935 64.022 62.100 -0.022 0.000 1.923 4102 T CB -1.472 67.373 68.868 -0.039 0.000 1.848 4102 T HN 0.924 nan 8.240 nan 0.000 0.835 4103 D N -2.872 117.548 120.400 0.034 0.000 4.547 4103 D HA 0.301 4.943 4.640 0.004 0.000 0.361 4103 D C 0.688 177.047 176.300 0.099 0.000 1.690 4103 D CA -0.913 53.130 54.000 0.072 0.000 0.989 4103 D CB 0.167 41.039 40.800 0.120 0.000 1.506 4103 D HN -0.043 nan 8.370 nan 0.000 0.645 4104 R N 0.036 120.618 120.500 0.137 0.000 0.820 4104 R HA 0.482 4.825 4.340 0.004 0.000 0.062 4104 R C 0.209 176.584 176.300 0.125 0.000 0.487 4104 R CA 0.415 56.562 56.100 0.078 0.000 2.109 4104 R CB -1.061 29.236 30.300 -0.006 0.000 0.493 4104 R HN 0.569 nan 8.270 nan 0.000 0.791 4105 I N 0.301 120.913 120.570 0.070 0.000 2.571 4105 I HA 0.262 4.435 4.170 0.004 0.000 0.289 4105 I C -1.230 174.858 176.117 -0.049 0.000 1.115 4105 I CA -0.536 60.837 61.300 0.122 0.000 1.045 4105 I CB 1.916 39.963 38.000 0.078 0.000 1.238 4105 I HN 0.037 nan 8.210 nan 0.000 0.424 4106 F N 4.060 123.997 119.950 -0.022 0.000 2.522 4106 F HA 0.534 5.063 4.527 0.004 0.000 0.324 4106 F C -0.567 175.278 175.800 0.074 0.000 1.077 4106 F CA -0.581 57.315 58.000 -0.173 0.000 0.944 4106 F CB 1.722 40.594 39.000 -0.213 0.000 1.175 4106 F HN 0.260 nan 8.300 nan 0.000 0.468 4107 W N 2.729 124.092 121.300 0.105 0.000 2.417 4107 W HA 0.440 5.102 4.660 0.004 0.000 0.317 4107 W C -0.927 175.619 176.519 0.046 0.000 1.121 4107 W CA -1.284 56.160 57.345 0.165 0.000 1.208 4107 W CB 0.122 29.647 29.460 0.109 0.000 1.253 4107 W HN 0.366 nan 8.180 nan 0.000 0.533 4108 Y N 0.613 121.127 120.300 0.357 0.000 2.650 4108 Y HA 0.308 4.860 4.550 0.004 0.000 0.331 4108 Y C 0.634 176.659 175.900 0.207 0.000 1.082 4108 Y CA -1.405 56.835 58.100 0.234 0.000 1.171 4108 Y CB 1.141 39.707 38.460 0.178 0.000 1.326 4108 Y HN 0.271 nan 8.280 nan 0.000 0.513 4109 N N 1.253 120.143 118.700 0.316 0.000 2.479 4109 N HA 0.574 5.316 4.740 0.004 0.000 0.285 4109 N C -0.953 174.736 175.510 0.300 0.000 1.075 4109 N CA -0.756 52.437 53.050 0.239 0.000 0.967 4109 N CB 1.484 40.024 38.487 0.089 0.000 1.137 4109 N HN 0.403 nan 8.380 nan 0.000 0.472 4110 R N 0.587 121.330 120.500 0.404 0.000 2.680 4110 R HA 0.323 4.666 4.340 0.004 0.000 0.269 4110 R C -0.737 175.799 176.300 0.392 0.000 1.026 4110 R CA -0.704 55.676 56.100 0.468 0.000 0.889 4110 R CB 1.314 31.879 30.300 0.441 0.000 1.241 4110 R HN 0.627 nan 8.270 nan 0.000 0.463 4111 G N 1.145 110.102 108.800 0.261 0.000 2.272 4111 G HA2 0.045 4.007 3.960 0.004 0.000 0.247 4111 G HA3 0.045 4.007 3.960 0.004 0.000 0.247 4111 G C 0.817 175.646 174.900 -0.117 0.000 1.272 4111 G CA -0.528 44.504 45.100 -0.112 0.000 0.921 4111 G HN 0.783 nan 8.290 nan 0.000 0.495 4112 c N 1.480 119.881 118.600 -0.332 0.000 2.432 4112 c HA 0.036 4.608 4.570 0.004 0.000 0.282 4112 c C 1.804 175.739 174.090 -0.257 0.000 1.388 4112 c CA 0.207 56.244 56.329 -0.486 0.000 1.777 4112 c CB -0.405 41.792 42.510 -0.522 0.000 1.882 4112 c HN 0.684 nan 8.230 nan 0.000 0.520 4113 E N 1.170 121.295 120.200 -0.124 0.000 2.394 4113 E HA 0.122 4.474 4.350 0.004 0.000 0.191 4113 E C 0.432 177.083 176.600 0.085 0.000 1.044 4113 E CA 0.134 56.520 56.400 -0.022 0.000 0.939 4113 E CB 0.040 29.716 29.700 -0.040 0.000 1.089 4113 E HN 0.664 nan 8.360 nan 0.000 0.456 4114 K N 0.234 120.764 120.400 0.216 0.000 2.177 4114 K HA 0.322 4.644 4.320 0.004 0.000 0.238 4114 K C -0.480 176.447 176.600 0.544 0.000 1.015 4114 K CA -0.326 56.176 56.287 0.359 0.000 0.922 4114 K CB 1.116 33.882 32.500 0.443 0.000 1.127 4114 K HN -0.252 nan 8.250 nan 0.000 0.469 4115 T N 1.823 116.577 114.554 0.334 0.000 2.874 4115 T HA 0.409 4.761 4.350 0.004 0.000 0.321 4115 T C -1.131 173.594 174.700 0.042 0.000 1.075 4115 T CA -0.618 61.637 62.100 0.257 0.000 0.966 4115 T CB 0.582 69.530 68.868 0.133 0.000 1.001 4115 T HN 0.262 nan 8.240 nan 0.000 0.476 4116 V N 1.706 121.512 119.914 -0.181 0.000 3.114 4116 V HA 0.499 4.621 4.120 0.004 0.000 0.308 4116 V C 0.491 176.291 176.094 -0.490 0.000 1.168 4116 V CA -1.122 60.838 62.300 -0.568 0.000 1.015 4116 V CB 2.405 33.546 31.823 -1.137 0.000 1.050 4116 V HN 0.792 nan 8.190 nan 0.000 0.433 4117 S N 1.650 117.215 115.700 -0.226 0.000 2.611 4117 S HA 0.519 4.992 4.470 0.004 0.000 0.252 4117 S C -0.339 174.393 174.600 0.221 0.000 1.369 4117 S CA 0.413 58.661 58.200 0.081 0.000 0.975 4117 S CB 0.119 63.330 63.200 0.019 0.000 0.937 4117 S HN 0.882 nan 8.310 nan 0.000 0.584 4118 F N -2.405 117.596 119.950 0.086 0.000 3.461 4118 F HA 0.769 5.298 4.527 0.004 0.000 0.328 4118 F C -1.892 174.014 175.800 0.177 0.000 1.160 4118 F CA -1.396 56.726 58.000 0.204 0.000 0.879 4118 F CB 0.454 39.677 39.000 0.373 0.000 1.559 4118 F HN 0.373 nan 8.300 nan 0.000 0.510 4119 L N 0.350 121.641 121.223 0.112 0.000 2.403 4119 L HA 0.743 5.085 4.340 0.004 0.000 0.253 4119 L C -1.453 175.469 176.870 0.086 0.000 1.045 4119 L CA -0.787 54.002 54.840 -0.084 0.000 0.845 4119 L CB 2.335 44.399 42.059 0.008 0.000 1.447 4119 L HN 0.868 nan 8.230 nan 0.000 0.411 4120 c N 0.830 119.433 118.600 0.005 0.000 2.634 4120 c HA 0.707 5.279 4.570 0.004 0.000 0.313 4120 c C -0.495 173.736 174.090 0.235 0.000 1.198 4120 c CA -0.801 55.647 56.329 0.198 0.000 1.605 4120 c CB 2.034 44.752 42.510 0.347 0.000 2.196 4120 c HN 0.730 nan 8.230 nan 0.000 0.486 4121 K N 2.105 122.670 120.400 0.274 0.000 2.550 4121 K HA 0.676 4.998 4.320 0.004 0.000 0.252 4121 K C -1.754 175.018 176.600 0.285 0.000 0.943 4121 K CA -0.295 56.092 56.287 0.166 0.000 0.806 4121 K CB 1.322 33.758 32.500 -0.108 0.000 1.289 4121 K HN 0.677 nan 8.250 nan 0.000 0.435 4122 F N 1.546 121.477 119.950 -0.031 0.000 2.601 4122 F HA 0.500 5.030 4.527 0.004 0.000 0.309 4122 F C -0.925 174.732 175.800 -0.239 0.000 1.089 4122 F CA -1.425 56.453 58.000 -0.204 0.000 0.940 4122 F CB 0.157 38.964 39.000 -0.322 0.000 1.273 4122 F HN 0.385 nan 8.300 nan 0.000 0.450 4123 Y N 0.454 120.639 120.300 -0.191 0.000 2.330 4123 Y HA 0.642 5.194 4.550 0.004 0.000 0.341 4123 Y C 0.561 176.140 175.900 -0.535 0.000 1.278 4123 Y CA -1.108 56.588 58.100 -0.674 0.000 1.453 4123 Y CB -0.429 37.727 38.460 -0.507 0.000 1.342 4123 Y HN 0.814 nan 8.280 nan 0.000 0.590 4124 S N 0.000 115.537 115.700 -0.272 0.000 2.498 4124 S HA 0.000 4.472 4.470 0.004 0.000 0.327 4124 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 4124 S CB 0.000 63.083 63.200 -0.196 0.000 0.593 4124 S HN 0.000 nan 8.310 nan 0.000 0.517