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 3js1_1_B DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.146 174.990 0.260 0.000 1.270 1 C CA 0.000 59.192 59.018 0.291 0.000 1.963 1 C CB 0.000 27.844 27.740 0.174 0.000 2.134 2 D N 2.597 123.079 120.400 0.137 0.000 2.133 2 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 2 D C 2.102 178.425 176.300 0.039 0.000 0.997 2 D CA 1.984 56.028 54.000 0.074 0.000 0.840 2 D CB -0.126 40.696 40.800 0.037 0.000 0.947 2 D HN 0.644 nan 8.370 nan 0.000 0.452 3 A N -0.755 122.025 122.820 -0.066 0.000 2.121 3 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 3 A C 1.585 178.971 177.584 -0.330 0.000 1.154 3 A CA 0.802 52.671 52.037 -0.279 0.000 0.679 3 A CB -0.547 18.125 19.000 -0.546 0.000 0.795 3 A HN 0.193 nan 8.150 nan 0.000 0.458 4 F N -1.209 118.831 119.950 0.151 0.000 2.678 4 F HA 0.196 4.723 4.527 -0.000 0.000 0.291 4 F C 0.870 176.885 175.800 0.358 0.000 1.123 4 F CA -0.302 57.807 58.000 0.182 0.000 1.395 4 F CB -0.069 38.954 39.000 0.039 0.000 1.121 4 F HN -0.192 nan 8.300 nan 0.000 0.592 5 V N 1.332 121.464 119.914 0.364 0.000 2.599 5 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 5 V C 0.640 176.857 176.094 0.205 0.000 1.034 5 V CA 0.809 63.258 62.300 0.247 0.000 1.115 5 V CB -0.024 31.873 31.823 0.123 0.000 0.934 5 V HN 0.492 nan 8.190 nan 0.000 0.485 6 G N 4.045 112.929 108.800 0.139 0.000 2.369 6 G HA2 0.224 4.184 3.960 -0.000 0.000 0.293 6 G HA3 0.224 4.184 3.960 -0.000 0.000 0.293 6 G C -0.786 174.016 174.900 -0.163 0.000 1.301 6 G CA -0.536 44.486 45.100 -0.129 0.000 0.913 6 G HN 0.576 nan 8.290 nan 0.000 0.540 7 T N 0.780 115.134 114.554 -0.332 0.000 2.758 7 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 7 T C -1.127 173.367 174.700 -0.342 0.000 0.981 7 T CA 0.175 62.161 62.100 -0.189 0.000 0.965 7 T CB 0.704 69.509 68.868 -0.105 0.000 0.927 7 T HN 0.435 nan 8.240 nan 0.000 0.448 8 W N 3.507 124.823 121.300 0.027 0.000 2.587 8 W HA 0.499 5.159 4.660 -0.001 0.000 0.324 8 W C 0.138 176.779 176.519 0.203 0.000 1.040 8 W CA -1.105 56.291 57.345 0.084 0.000 1.222 8 W CB 1.194 30.642 29.460 -0.021 0.000 1.381 8 W HN 0.510 nan 8.180 nan 0.000 0.483 9 K N 2.287 122.944 120.400 0.428 0.000 2.156 9 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 9 K C -0.902 175.857 176.600 0.265 0.000 0.950 9 K CA -1.074 55.408 56.287 0.325 0.000 0.849 9 K CB 1.940 34.525 32.500 0.142 0.000 1.100 9 K HN 0.430 nan 8.250 nan 0.000 0.434 10 L N 4.088 125.320 121.223 0.014 0.000 2.410 10 L HA 0.013 4.353 4.340 -0.000 0.000 0.273 10 L C 0.546 177.272 176.870 -0.241 0.000 1.144 10 L CA 0.313 54.881 54.840 -0.452 0.000 0.863 10 L CB 1.355 43.172 42.059 -0.403 0.000 1.140 10 L HN 0.771 nan 8.230 nan 0.000 0.463 11 V N 0.999 120.761 119.914 -0.252 0.000 3.379 11 V HA 0.450 4.570 4.120 -0.000 0.000 0.249 11 V C 0.490 176.504 176.094 -0.134 0.000 1.184 11 V CA 0.760 62.983 62.300 -0.128 0.000 1.106 11 V CB -0.134 31.659 31.823 -0.050 0.000 0.826 11 V HN 0.849 nan 8.190 nan 0.000 0.465 12 S N -0.595 114.992 115.700 -0.189 0.000 2.547 12 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 12 S C -0.900 173.588 174.600 -0.187 0.000 1.150 12 S CA 0.209 58.321 58.200 -0.146 0.000 0.850 12 S CB 1.939 65.085 63.200 -0.090 0.000 1.118 12 S HN 0.866 nan 8.310 nan 0.000 0.461 13 S N 0.794 116.409 115.700 -0.141 0.000 2.571 13 S HA 0.634 5.104 4.470 -0.000 0.000 0.284 13 S C -1.758 172.811 174.600 -0.051 0.000 1.128 13 S CA -0.455 57.663 58.200 -0.136 0.000 0.970 13 S CB 1.311 64.394 63.200 -0.195 0.000 1.039 13 S HN 0.762 nan 8.310 nan 0.000 0.485 14 E N 2.640 122.832 120.200 -0.013 0.000 2.263 14 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 14 E C -0.463 176.178 176.600 0.068 0.000 0.884 14 E CA -0.672 55.740 56.400 0.021 0.000 0.766 14 E CB 1.407 31.110 29.700 0.006 0.000 1.196 14 E HN 0.714 nan 8.360 nan 0.000 0.416 15 N N 1.453 120.204 118.700 0.085 0.000 2.782 15 N HA -0.237 4.502 4.740 -0.000 0.000 0.251 15 N C 0.019 175.630 175.510 0.170 0.000 1.101 15 N CA 0.408 53.519 53.050 0.101 0.000 0.764 15 N CB -1.130 37.404 38.487 0.078 0.000 1.122 15 N HN 0.574 nan 8.380 nan 0.000 0.561 16 F N 0.933 120.891 119.950 0.014 0.000 2.095 16 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 16 F C 2.196 178.035 175.800 0.066 0.000 1.104 16 F CA 2.220 60.242 58.000 0.036 0.000 1.232 16 F CB -0.621 38.372 39.000 -0.011 0.000 0.987 16 F HN 0.259 nan 8.300 nan 0.000 0.475 17 D N -0.183 120.207 120.400 -0.016 0.000 2.104 17 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 17 D C 1.838 178.062 176.300 -0.127 0.000 0.994 17 D CA 1.791 55.704 54.000 -0.145 0.000 0.830 17 D CB -0.227 40.525 40.800 -0.080 0.000 0.959 17 D HN 0.203 nan 8.370 nan 0.000 0.452 18 D N -1.130 119.249 120.400 -0.034 0.000 2.144 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 18 D C 1.710 178.001 176.300 -0.015 0.000 0.984 18 D CA 0.630 54.620 54.000 -0.017 0.000 0.834 18 D CB -0.465 40.348 40.800 0.022 0.000 0.955 18 D HN 0.378 nan 8.370 nan 0.000 0.465 19 Y N 1.097 121.338 120.300 -0.098 0.000 2.145 19 Y HA -0.207 4.342 4.550 -0.000 0.000 0.286 19 Y C 2.343 178.151 175.900 -0.154 0.000 1.145 19 Y CA 1.606 59.649 58.100 -0.094 0.000 1.148 19 Y CB -0.303 38.122 38.460 -0.058 0.000 0.981 19 Y HN -0.140 nan 8.280 nan 0.000 0.507 20 M N 0.112 119.517 119.600 -0.326 0.000 2.108 20 M HA -0.276 4.204 4.480 -0.000 0.000 0.261 20 M C 2.170 178.296 176.300 -0.290 0.000 1.066 20 M CA 1.985 57.041 55.300 -0.406 0.000 1.107 20 M CB -0.389 31.928 32.600 -0.471 0.000 1.356 20 M HN 0.217 nan 8.290 nan 0.000 0.406 21 K N -0.070 120.206 120.400 -0.207 0.000 2.032 21 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 21 K C 1.937 178.465 176.600 -0.120 0.000 1.048 21 K CA 1.474 57.687 56.287 -0.123 0.000 0.927 21 K CB -0.149 32.306 32.500 -0.075 0.000 0.712 21 K HN 0.102 nan 8.250 nan 0.000 0.441 22 E N 0.522 120.625 120.200 -0.162 0.000 2.110 22 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 22 E C 1.770 178.284 176.600 -0.143 0.000 0.988 22 E CA 0.814 57.127 56.400 -0.145 0.000 0.804 22 E CB -0.039 29.567 29.700 -0.157 0.000 0.745 22 E HN 0.013 nan 8.360 nan 0.000 0.458 23 V N -1.106 118.655 119.914 -0.256 0.000 2.667 23 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 23 V C 1.614 177.725 176.094 0.028 0.000 1.065 23 V CA 1.363 63.591 62.300 -0.120 0.000 1.083 23 V CB -0.324 31.293 31.823 -0.343 0.000 0.692 23 V HN 0.537 nan 8.190 nan 0.000 0.468 24 G N -0.476 108.300 108.800 -0.040 0.000 2.154 24 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.186 24 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.186 24 G C 0.081 174.976 174.900 -0.009 0.000 1.000 24 G CA -0.085 45.020 45.100 0.008 0.000 0.664 24 G HN 0.370 nan 8.290 nan 0.000 0.513 25 V N 1.345 121.223 119.914 -0.061 0.000 2.599 25 V HA 0.483 4.603 4.120 -0.000 0.000 0.300 25 V C 1.695 177.773 176.094 -0.027 0.000 1.034 25 V CA 0.353 62.619 62.300 -0.055 0.000 1.115 25 V CB 0.821 32.571 31.823 -0.122 0.000 0.934 25 V HN 0.827 nan 8.190 nan 0.000 0.485 26 G N 2.667 111.476 108.800 0.015 0.000 2.484 26 G HA2 0.110 4.070 3.960 -0.000 0.000 0.235 26 G HA3 0.110 4.070 3.960 -0.000 0.000 0.235 26 G C 0.417 175.360 174.900 0.071 0.000 1.282 26 G CA -0.136 45.000 45.100 0.061 0.000 0.857 26 G HN 0.734 nan 8.290 nan 0.000 0.571 27 F N 2.597 122.532 119.950 -0.026 0.000 2.063 27 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 27 F C 2.661 178.446 175.800 -0.025 0.000 1.109 27 F CA 2.714 60.697 58.000 -0.028 0.000 1.212 27 F CB -0.102 38.887 39.000 -0.018 0.000 0.973 27 F HN 0.445 nan 8.300 nan 0.000 0.480 28 A N -0.700 122.263 122.820 0.238 0.000 1.877 28 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 28 A C 2.163 179.749 177.584 0.003 0.000 1.186 28 A CA 2.310 54.425 52.037 0.130 0.000 0.620 28 A CB -1.451 17.643 19.000 0.156 0.000 0.822 28 A HN 0.464 nan 8.150 nan 0.000 0.443 29 T N -0.233 114.330 114.554 0.015 0.000 2.746 29 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 29 T C 2.019 176.612 174.700 -0.178 0.000 1.039 29 T CA 1.431 63.525 62.100 -0.009 0.000 1.142 29 T CB -0.274 68.635 68.868 0.068 0.000 0.866 29 T HN 0.485 nan 8.240 nan 0.000 0.444 30 R N 1.119 121.495 120.500 -0.206 0.000 2.103 30 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 30 R C 2.549 178.688 176.300 -0.268 0.000 1.142 30 R CA 1.184 57.113 56.100 -0.284 0.000 0.960 30 R CB -0.215 29.904 30.300 -0.302 0.000 0.858 30 R HN 0.429 nan 8.270 nan 0.000 0.439 31 K N 0.280 120.522 120.400 -0.264 0.000 2.009 31 K HA -0.133 4.186 4.320 -0.000 0.000 0.210 31 K C 2.168 178.690 176.600 -0.131 0.000 1.049 31 K CA 1.610 57.780 56.287 -0.194 0.000 0.929 31 K CB -0.312 32.090 32.500 -0.165 0.000 0.714 31 K HN 0.045 nan 8.250 nan 0.000 0.440 32 V N 1.394 121.236 119.914 -0.121 0.000 2.358 32 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 32 V C 2.426 178.402 176.094 -0.196 0.000 1.047 32 V CA 1.969 64.227 62.300 -0.070 0.000 1.035 32 V CB -0.682 31.180 31.823 0.063 0.000 0.658 32 V HN 0.355 nan 8.190 nan 0.000 0.452 33 A N 0.525 123.029 122.820 -0.527 0.000 1.969 33 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 33 A C 2.382 179.900 177.584 -0.110 0.000 1.169 33 A CA 1.700 53.303 52.037 -0.722 0.000 0.635 33 A CB -1.064 17.307 19.000 -1.048 0.000 0.810 33 A HN 0.529 nan 8.150 nan 0.000 0.445 34 G N -1.058 107.720 108.800 -0.037 0.000 2.432 34 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.219 34 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.219 34 G C 1.426 176.334 174.900 0.014 0.000 1.135 34 G CA 1.085 46.240 45.100 0.093 0.000 0.767 34 G HN 0.368 nan 8.290 nan 0.000 0.550 35 M N 0.960 120.548 119.600 -0.019 0.000 2.419 35 M HA 0.238 4.718 4.480 -0.000 0.000 0.264 35 M C 1.703 178.003 176.300 -0.001 0.000 1.082 35 M CA -0.078 55.216 55.300 -0.009 0.000 1.119 35 M CB -0.749 31.851 32.600 0.000 0.000 1.398 35 M HN 0.204 nan 8.290 nan 0.000 0.453 36 A N 1.580 124.406 122.820 0.010 0.000 2.445 36 A HA 0.165 4.485 4.320 -0.000 0.000 0.242 36 A C 0.264 177.838 177.584 -0.018 0.000 1.075 36 A CA 0.131 52.190 52.037 0.038 0.000 0.777 36 A CB 0.133 19.201 19.000 0.113 0.000 1.013 36 A HN 0.394 nan 8.150 nan 0.000 0.493 37 K N 2.679 123.079 120.400 -0.000 0.000 2.762 37 K HA 0.271 4.591 4.320 -0.000 0.000 0.180 37 K C -2.762 173.852 176.600 0.024 0.000 1.067 37 K CA -1.409 54.861 56.287 -0.029 0.000 0.973 37 K CB 1.092 33.575 32.500 -0.028 0.000 1.290 37 K HN 0.561 nan 8.250 nan 0.000 0.604 38 P HA 0.038 nan 4.420 nan 0.000 0.271 38 P C -0.602 176.823 177.300 0.208 0.000 1.218 38 P CA -0.262 62.911 63.100 0.123 0.000 0.780 38 P CB 0.712 32.493 31.700 0.136 0.000 0.901 39 N N 1.471 120.280 118.700 0.183 0.000 2.413 39 N HA 0.407 5.147 4.740 -0.000 0.000 0.266 39 N C -0.144 175.470 175.510 0.173 0.000 1.238 39 N CA -0.208 52.977 53.050 0.225 0.000 0.972 39 N CB 0.471 39.045 38.487 0.144 0.000 1.210 39 N HN 0.490 nan 8.380 nan 0.000 0.547 40 M N 1.395 121.069 119.600 0.123 0.000 2.165 40 M HA 0.434 4.913 4.480 -0.000 0.000 0.283 40 M C -1.826 174.560 176.300 0.143 0.000 0.978 40 M CA -0.519 54.786 55.300 0.008 0.000 0.948 40 M CB 0.934 33.331 32.600 -0.338 0.000 1.599 40 M HN 0.350 nan 8.290 nan 0.000 0.450 41 I N 6.320 126.956 120.570 0.111 0.000 2.355 41 I HA 0.446 4.615 4.170 -0.000 0.000 0.288 41 I C -0.807 175.381 176.117 0.117 0.000 0.999 41 I CA -0.166 61.206 61.300 0.121 0.000 1.163 41 I CB 1.478 39.516 38.000 0.063 0.000 1.316 41 I HN 0.596 nan 8.210 nan 0.000 0.454 42 I N 5.946 126.622 120.570 0.176 0.000 2.378 42 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 42 I C -0.034 176.144 176.117 0.101 0.000 0.992 42 I CA -0.162 61.225 61.300 0.145 0.000 1.154 42 I CB 1.656 39.789 38.000 0.222 0.000 1.315 42 I HN 0.671 nan 8.210 nan 0.000 0.448 43 S N 4.985 120.705 115.700 0.033 0.000 2.651 43 S HA 0.850 5.320 4.470 -0.000 0.000 0.279 43 S C -1.050 173.521 174.600 -0.049 0.000 1.148 43 S CA -0.752 57.450 58.200 0.003 0.000 0.837 43 S CB 2.365 65.560 63.200 -0.010 0.000 1.138 43 S HN 0.259 nan 8.310 nan 0.000 0.478 44 V N 1.786 121.672 119.914 -0.046 0.000 2.709 44 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 44 V C -1.086 174.968 176.094 -0.066 0.000 1.062 44 V CA -0.655 61.599 62.300 -0.077 0.000 0.901 44 V CB 1.919 33.712 31.823 -0.051 0.000 1.003 44 V HN 0.974 nan 8.190 nan 0.000 0.425 45 N N 2.413 121.062 118.700 -0.085 0.000 2.549 45 N HA 0.523 5.263 4.740 -0.000 0.000 0.281 45 N C 0.345 175.814 175.510 -0.068 0.000 1.084 45 N CA 0.908 53.919 53.050 -0.066 0.000 0.862 45 N CB 1.998 40.446 38.487 -0.064 0.000 1.333 45 N HN 1.082 nan 8.380 nan 0.000 0.523 46 G N 4.011 112.781 108.800 -0.051 0.000 2.591 46 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.298 46 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.298 46 G C 0.270 175.135 174.900 -0.057 0.000 1.195 46 G CA 0.889 45.962 45.100 -0.046 0.000 0.989 46 G HN 0.696 nan 8.290 nan 0.000 0.551 47 D N 0.306 120.669 120.400 -0.062 0.000 2.340 47 D HA 0.394 5.034 4.640 -0.000 0.000 0.217 47 D C 0.710 176.937 176.300 -0.123 0.000 1.081 47 D CA -0.062 53.896 54.000 -0.070 0.000 0.842 47 D CB 0.270 41.044 40.800 -0.044 0.000 0.934 47 D HN 0.407 nan 8.370 nan 0.000 0.511 48 L N 1.241 122.374 121.223 -0.151 0.000 2.272 48 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 48 L C -0.721 175.955 176.870 -0.324 0.000 1.032 48 L CA -0.777 53.921 54.840 -0.237 0.000 0.810 48 L CB 1.784 43.734 42.059 -0.182 0.000 1.205 48 L HN -0.180 nan 8.230 nan 0.000 0.422 49 V N 3.602 123.162 119.914 -0.591 0.000 2.427 49 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 49 V C 0.102 175.726 176.094 -0.784 0.000 1.034 49 V CA -0.511 61.362 62.300 -0.710 0.000 0.893 49 V CB 1.645 32.875 31.823 -0.988 0.000 0.982 49 V HN 0.793 nan 8.190 nan 0.000 0.452 50 T N 6.020 120.351 114.554 -0.372 0.000 2.812 50 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 50 T C -0.409 174.271 174.700 -0.034 0.000 0.990 50 T CA -0.150 61.841 62.100 -0.182 0.000 0.960 50 T CB 1.021 69.824 68.868 -0.109 0.000 0.948 50 T HN 0.409 nan 8.240 nan 0.000 0.438 51 I N 3.311 123.932 120.570 0.085 0.000 2.382 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 51 I C 0.383 176.547 176.117 0.079 0.000 1.007 51 I CA -0.680 60.683 61.300 0.105 0.000 1.142 51 I CB 1.202 39.296 38.000 0.157 0.000 1.289 51 I HN 0.261 nan 8.210 nan 0.000 0.453 52 R N 3.441 123.975 120.500 0.056 0.000 2.474 52 R HA 0.613 4.953 4.340 -0.000 0.000 0.295 52 R C -0.639 175.692 176.300 0.051 0.000 0.980 52 R CA -0.486 55.644 56.100 0.049 0.000 0.934 52 R CB 2.168 32.492 30.300 0.039 0.000 1.101 52 R HN 0.530 nan 8.270 nan 0.000 0.469 53 S N 1.870 117.603 115.700 0.055 0.000 2.594 53 S HA 0.295 4.765 4.470 -0.000 0.000 0.296 53 S C -1.320 173.321 174.600 0.068 0.000 1.124 53 S CA -0.713 57.527 58.200 0.067 0.000 1.011 53 S CB 1.073 64.319 63.200 0.076 0.000 1.016 53 S HN 0.527 nan 8.310 nan 0.000 0.485 54 E N 2.274 122.519 120.200 0.076 0.000 2.191 54 E HA 0.626 4.976 4.350 -0.000 0.000 0.263 54 E C -0.949 175.699 176.600 0.080 0.000 0.881 54 E CA -0.608 55.831 56.400 0.066 0.000 0.757 54 E CB 1.908 31.640 29.700 0.052 0.000 1.147 54 E HN 0.658 nan 8.360 nan 0.000 0.414 55 S N 0.096 115.844 115.700 0.080 0.000 2.636 55 S HA 0.188 4.658 4.470 -0.000 0.000 0.268 55 S C 0.823 175.481 174.600 0.096 0.000 1.159 55 S CA -0.247 58.011 58.200 0.097 0.000 0.815 55 S CB 0.966 64.247 63.200 0.135 0.000 1.130 55 S HN 0.460 nan 8.310 nan 0.000 0.471 56 T N -0.768 113.851 114.554 0.108 0.000 2.915 56 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 56 T C 1.413 176.212 174.700 0.164 0.000 1.071 56 T CA 1.311 63.475 62.100 0.108 0.000 1.132 56 T CB -0.804 68.121 68.868 0.094 0.000 0.878 56 T HN 0.586 nan 8.240 nan 0.000 0.479 57 F N 1.754 121.726 119.950 0.036 0.000 2.074 57 F HA 0.324 4.851 4.527 0.001 0.000 0.293 57 F C 0.836 176.658 175.800 0.038 0.000 1.116 57 F CA 0.269 58.294 58.000 0.042 0.000 1.212 57 F CB 0.379 39.416 39.000 0.061 0.000 0.998 57 F HN 0.040 nan 8.300 nan 0.000 0.471 58 K N 0.206 120.538 120.400 -0.114 0.000 2.562 58 K HA 0.254 4.574 4.320 -0.000 0.000 0.267 58 K C -1.963 174.608 176.600 -0.048 0.000 0.938 58 K CA -0.676 55.474 56.287 -0.228 0.000 0.840 58 K CB 1.131 33.362 32.500 -0.448 0.000 1.390 58 K HN -0.095 nan 8.250 nan 0.000 0.428 59 N N 1.647 120.320 118.700 -0.045 0.000 2.426 59 N HA 0.336 5.076 4.740 -0.000 0.000 0.275 59 N C -1.001 174.504 175.510 -0.009 0.000 1.019 59 N CA -0.259 52.788 53.050 -0.005 0.000 0.941 59 N CB 1.583 40.070 38.487 -0.002 0.000 1.123 59 N HN 0.730 nan 8.380 nan 0.000 0.486 60 T N -1.471 113.094 114.554 0.018 0.000 2.930 60 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 60 T C -0.508 174.215 174.700 0.038 0.000 1.052 60 T CA -0.905 61.209 62.100 0.024 0.000 1.017 60 T CB 2.590 71.481 68.868 0.039 0.000 1.137 60 T HN 0.451 nan 8.240 nan 0.000 0.511 61 E N 0.809 121.037 120.200 0.046 0.000 2.321 61 E HA 0.540 4.889 4.350 -0.000 0.000 0.281 61 E C -1.404 175.247 176.600 0.085 0.000 0.910 61 E CA -1.032 55.402 56.400 0.056 0.000 0.770 61 E CB 1.661 31.381 29.700 0.034 0.000 1.225 61 E HN 0.858 nan 8.360 nan 0.000 0.417 62 I N 0.135 120.777 120.570 0.121 0.000 2.509 62 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 62 I C -0.751 175.438 176.117 0.120 0.000 1.020 62 I CA -0.685 60.717 61.300 0.171 0.000 1.088 62 I CB 2.283 40.461 38.000 0.296 0.000 1.267 62 I HN 0.220 nan 8.210 nan 0.000 0.430 63 S N 5.438 121.134 115.700 -0.006 0.000 2.532 63 S HA 0.862 5.332 4.470 -0.000 0.000 0.299 63 S C -0.909 173.518 174.600 -0.290 0.000 1.105 63 S CA -0.517 57.584 58.200 -0.165 0.000 1.018 63 S CB 1.291 64.411 63.200 -0.133 0.000 1.021 63 S HN 0.646 nan 8.310 nan 0.000 0.483 64 F N 0.281 119.962 119.950 -0.448 0.000 2.713 64 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 64 F C -1.298 174.334 175.800 -0.279 0.000 1.141 64 F CA -1.275 56.370 58.000 -0.591 0.000 0.939 64 F CB 0.992 39.309 39.000 -1.138 0.000 1.325 64 F HN 0.197 nan 8.300 nan 0.000 0.453 65 K N 2.202 122.604 120.400 0.003 0.000 2.164 65 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 65 K C -0.805 175.925 176.600 0.217 0.000 0.951 65 K CA -0.898 55.404 56.287 0.025 0.000 0.844 65 K CB 2.122 34.632 32.500 0.017 0.000 1.099 65 K HN 0.635 nan 8.250 nan 0.000 0.435 66 L N 1.676 123.001 121.223 0.169 0.000 2.578 66 L HA -0.089 4.251 4.340 -0.000 0.000 0.279 66 L C 1.369 178.323 176.870 0.141 0.000 1.227 66 L CA 0.905 55.860 54.840 0.192 0.000 0.900 66 L CB -0.195 41.934 42.059 0.116 0.000 1.144 66 L HN 1.110 nan 8.230 nan 0.000 0.496 67 G N 2.728 111.610 108.800 0.137 0.000 2.168 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 67 G C -0.078 174.886 174.900 0.106 0.000 0.977 67 G CA 0.090 45.249 45.100 0.098 0.000 0.659 67 G HN 0.426 nan 8.290 nan 0.000 0.533 68 V N 0.747 120.753 119.914 0.154 0.000 2.378 68 V HA 0.440 4.560 4.120 -0.000 0.000 0.288 68 V C 0.544 176.781 176.094 0.237 0.000 1.016 68 V CA -0.908 61.485 62.300 0.155 0.000 0.840 68 V CB 1.775 33.677 31.823 0.132 0.000 0.994 68 V HN 0.443 nan 8.190 nan 0.000 0.431 69 E N 4.445 124.742 120.200 0.161 0.000 2.452 69 E HA 0.277 4.627 4.350 -0.000 0.000 0.261 69 E C -1.111 175.631 176.600 0.236 0.000 0.987 69 E CA -0.050 56.428 56.400 0.129 0.000 0.926 69 E CB 0.560 30.284 29.700 0.041 0.000 0.934 69 E HN 0.572 nan 8.360 nan 0.000 0.452 70 F N 1.251 121.210 119.950 0.015 0.000 2.626 70 F HA 0.451 4.978 4.527 0.000 0.000 0.311 70 F C -0.938 174.870 175.800 0.014 0.000 1.088 70 F CA -1.421 56.594 58.000 0.025 0.000 0.949 70 F CB 0.929 39.961 39.000 0.053 0.000 1.322 70 F HN 0.130 nan 8.300 nan 0.000 0.461 71 D N 1.795 122.268 120.400 0.122 0.000 2.304 71 D HA 0.225 4.865 4.640 -0.000 0.000 0.250 71 D C -0.868 175.479 176.300 0.078 0.000 1.107 71 D CA 0.227 54.242 54.000 0.024 0.000 0.885 71 D CB 1.786 42.623 40.800 0.062 0.000 1.192 71 D HN 0.786 nan 8.370 nan 0.000 0.436 72 E N 2.123 122.295 120.200 -0.046 0.000 2.292 72 E HA 0.288 4.637 4.350 -0.000 0.000 0.272 72 E C -1.256 175.326 176.600 -0.031 0.000 0.881 72 E CA -0.729 55.674 56.400 0.005 0.000 0.754 72 E CB 1.452 31.116 29.700 -0.059 0.000 1.201 72 E HN 0.178 nan 8.360 nan 0.000 0.425 73 I N 4.214 124.782 120.570 -0.003 0.000 2.312 73 I HA 0.139 4.308 4.170 -0.000 0.000 0.290 73 I C 0.979 177.073 176.117 -0.040 0.000 1.008 73 I CA -0.406 60.874 61.300 -0.034 0.000 1.226 73 I CB 0.486 38.475 38.000 -0.018 0.000 1.371 73 I HN 0.623 nan 8.210 nan 0.000 0.468 74 T N 2.312 116.816 114.554 -0.083 0.000 2.766 74 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 74 T C 1.431 176.115 174.700 -0.026 0.000 1.024 74 T CA -0.005 62.055 62.100 -0.066 0.000 1.018 74 T CB 1.252 70.034 68.868 -0.142 0.000 1.002 74 T HN 0.605 nan 8.240 nan 0.000 0.532 75 A N 1.043 123.883 122.820 0.032 0.000 2.024 75 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 75 A C 1.858 179.487 177.584 0.075 0.000 1.164 75 A CA 1.597 53.665 52.037 0.051 0.000 0.643 75 A CB -0.818 18.308 19.000 0.211 0.000 0.806 75 A HN 0.977 nan 8.150 nan 0.000 0.451 76 D N -2.112 118.362 120.400 0.123 0.000 2.358 76 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 76 D C -0.086 176.222 176.300 0.014 0.000 1.123 76 D CA 0.598 54.676 54.000 0.131 0.000 0.833 76 D CB -0.218 40.643 40.800 0.101 0.000 0.946 76 D HN 0.270 nan 8.370 nan 0.000 0.505 77 D N 0.278 120.659 120.400 -0.032 0.000 3.017 77 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 77 D C -0.531 175.722 176.300 -0.078 0.000 1.141 77 D CA 0.376 54.347 54.000 -0.048 0.000 0.848 77 D CB -1.011 39.775 40.800 -0.024 0.000 1.102 77 D HN 0.324 nan 8.370 nan 0.000 0.427 78 R N 0.760 121.166 120.500 -0.157 0.000 2.490 78 R HA 0.278 4.618 4.340 -0.000 0.000 0.280 78 R C 0.531 176.718 176.300 -0.188 0.000 1.077 78 R CA -0.307 55.642 56.100 -0.251 0.000 1.065 78 R CB 0.896 30.825 30.300 -0.618 0.000 1.003 78 R HN 0.054 nan 8.270 nan 0.000 0.470 79 K N 3.579 123.915 120.400 -0.106 0.000 2.264 79 K HA 0.249 4.569 4.320 -0.000 0.000 0.277 79 K C -0.592 175.990 176.600 -0.030 0.000 1.067 79 K CA -0.511 55.744 56.287 -0.053 0.000 0.900 79 K CB 0.765 33.263 32.500 -0.003 0.000 1.124 79 K HN 0.453 nan 8.250 nan 0.000 0.469 80 V N 0.478 120.347 119.914 -0.074 0.000 3.113 80 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 80 V C -1.168 174.878 176.094 -0.080 0.000 1.125 80 V CA -1.081 61.199 62.300 -0.034 0.000 1.026 80 V CB 1.910 33.651 31.823 -0.137 0.000 1.080 80 V HN 0.559 nan 8.190 nan 0.000 0.444 81 K N 1.717 122.076 120.400 -0.067 0.000 2.235 81 K HA 0.670 4.990 4.320 -0.000 0.000 0.266 81 K C -0.782 175.655 176.600 -0.271 0.000 0.980 81 K CA -0.226 55.961 56.287 -0.168 0.000 0.849 81 K CB 1.861 34.312 32.500 -0.082 0.000 1.098 81 K HN 0.825 nan 8.250 nan 0.000 0.445 82 S N 2.471 117.821 115.700 -0.584 0.000 2.532 82 S HA 0.654 5.124 4.470 -0.000 0.000 0.301 82 S C -0.271 174.012 174.600 -0.529 0.000 1.083 82 S CA -0.728 57.071 58.200 -0.669 0.000 1.025 82 S CB 1.159 63.720 63.200 -1.065 0.000 1.056 82 S HN 0.405 nan 8.310 nan 0.000 0.494 83 I N 2.752 123.182 120.570 -0.234 0.000 2.569 83 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 83 I C -1.182 174.907 176.117 -0.047 0.000 1.088 83 I CA -0.450 60.819 61.300 -0.051 0.000 1.047 83 I CB 1.712 39.701 38.000 -0.018 0.000 1.237 83 I HN 0.424 nan 8.210 nan 0.000 0.421 84 I N 4.920 125.488 120.570 -0.003 0.000 2.465 84 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 84 I C -0.137 175.996 176.117 0.026 0.000 1.014 84 I CA -0.383 60.869 61.300 -0.079 0.000 1.093 84 I CB 2.383 40.164 38.000 -0.364 0.000 1.267 84 I HN 0.601 nan 8.210 nan 0.000 0.431 85 T N 3.073 117.630 114.554 0.004 0.000 2.916 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 85 T C -0.918 173.791 174.700 0.015 0.000 1.055 85 T CA -0.816 61.301 62.100 0.029 0.000 1.009 85 T CB 2.120 71.000 68.868 0.021 0.000 1.118 85 T HN 0.308 nan 8.240 nan 0.000 0.497 86 L N 2.319 123.563 121.223 0.035 0.000 2.262 86 L HA 0.680 5.020 4.340 -0.000 0.000 0.288 86 L C -1.095 175.800 176.870 0.042 0.000 1.035 86 L CA 0.091 54.955 54.840 0.040 0.000 0.820 86 L CB 0.553 42.652 42.059 0.067 0.000 1.204 86 L HN 0.863 nan 8.230 nan 0.000 0.424 87 D N 3.883 124.307 120.400 0.039 0.000 2.602 87 D HA 0.434 5.074 4.640 -0.000 0.000 0.245 87 D C 0.685 177.011 176.300 0.042 0.000 1.325 87 D CA 0.312 54.332 54.000 0.034 0.000 0.952 87 D CB 1.503 42.314 40.800 0.019 0.000 1.317 87 D HN 0.802 nan 8.370 nan 0.000 0.577 88 G N 2.627 111.453 108.800 0.043 0.000 2.283 88 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.280 88 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.280 88 G C 1.155 176.093 174.900 0.064 0.000 1.029 88 G CA 0.953 46.080 45.100 0.045 0.000 0.840 88 G HN 1.702 nan 8.290 nan 0.000 0.505 89 G N -2.261 106.590 108.800 0.086 0.000 2.184 89 G HA2 0.144 4.104 3.960 -0.000 0.000 0.264 89 G HA3 0.144 4.104 3.960 -0.000 0.000 0.264 89 G C 0.743 175.781 174.900 0.231 0.000 0.975 89 G CA 1.350 46.529 45.100 0.132 0.000 0.642 89 G HN 2.323 nan 8.290 nan 0.000 0.536 90 A N -0.239 122.681 122.820 0.167 0.000 2.295 90 A HA 0.810 5.130 4.320 -0.000 0.000 0.318 90 A C 0.316 177.898 177.584 -0.004 0.000 1.134 90 A CA -0.560 51.576 52.037 0.165 0.000 0.827 90 A CB 0.799 19.844 19.000 0.075 0.000 1.136 90 A HN 0.729 nan 8.150 nan 0.000 0.493 91 L N 2.094 123.149 121.223 -0.280 0.000 2.278 91 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 91 L C -0.834 175.924 176.870 -0.186 0.000 1.072 91 L CA -0.398 54.246 54.840 -0.326 0.000 0.819 91 L CB 1.032 42.724 42.059 -0.611 0.000 1.176 91 L HN 0.404 nan 8.230 nan 0.000 0.435 92 V N 4.207 124.057 119.914 -0.107 0.000 2.384 92 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 92 V C -0.138 175.906 176.094 -0.083 0.000 1.020 92 V CA -0.570 61.685 62.300 -0.075 0.000 0.850 92 V CB 1.622 33.423 31.823 -0.036 0.000 0.987 92 V HN 0.743 nan 8.190 nan 0.000 0.436 93 Q N 4.021 123.766 119.800 -0.091 0.000 2.333 93 Q HA 0.660 5.000 4.340 -0.000 0.000 0.265 93 Q C -1.723 174.238 176.000 -0.064 0.000 0.989 93 Q CA -0.474 55.265 55.803 -0.106 0.000 0.842 93 Q CB 2.126 30.779 28.738 -0.140 0.000 1.262 93 Q HN 0.585 nan 8.270 nan 0.000 0.451 94 V N 4.395 124.272 119.914 -0.063 0.000 2.398 94 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 94 V C -0.489 175.579 176.094 -0.043 0.000 1.026 94 V CA -0.617 61.668 62.300 -0.026 0.000 0.868 94 V CB 1.587 33.402 31.823 -0.013 0.000 0.982 94 V HN 0.815 nan 8.190 nan 0.000 0.443 95 Q N 3.922 123.735 119.800 0.023 0.000 2.322 95 Q HA 0.557 4.897 4.340 -0.000 0.000 0.265 95 Q C -0.952 175.186 176.000 0.231 0.000 0.985 95 Q CA -0.587 55.241 55.803 0.041 0.000 0.849 95 Q CB 2.582 31.327 28.738 0.011 0.000 1.274 95 Q HN 0.599 nan 8.270 nan 0.000 0.449 96 K N 2.696 123.219 120.400 0.206 0.000 2.345 96 K HA 0.608 4.928 4.320 -0.000 0.000 0.255 96 K C -1.508 175.315 176.600 0.371 0.000 0.934 96 K CA -0.644 55.787 56.287 0.240 0.000 0.801 96 K CB 1.679 34.215 32.500 0.060 0.000 1.137 96 K HN 0.614 nan 8.250 nan 0.000 0.424 97 W N 1.371 122.640 121.300 -0.053 0.000 3.707 97 W HA 0.275 4.935 4.660 -0.000 0.000 0.294 97 W C -1.357 175.139 176.519 -0.038 0.000 1.248 97 W CA -0.790 56.528 57.345 -0.046 0.000 1.217 97 W CB 0.593 30.026 29.460 -0.045 0.000 1.306 97 W HN 0.548 nan 8.180 nan 0.000 0.532 98 D N 2.762 123.078 120.400 -0.141 0.000 2.708 98 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 98 D C 1.461 177.568 176.300 -0.322 0.000 1.146 98 D CA 2.795 56.658 54.000 -0.229 0.000 0.662 98 D CB -1.294 39.374 40.800 -0.221 0.000 1.059 98 D HN 1.768 nan 8.370 nan 0.000 0.428 99 G N -0.849 107.796 108.800 -0.257 0.000 2.168 99 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.263 99 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.263 99 G C 0.366 175.070 174.900 -0.326 0.000 0.977 99 G CA 1.082 46.043 45.100 -0.232 0.000 0.659 99 G HN 0.538 nan 8.290 nan 0.000 0.533 100 K N -0.101 119.958 120.400 -0.568 0.000 2.185 100 K HA 0.758 5.078 4.320 -0.000 0.000 0.240 100 K C 0.075 176.332 176.600 -0.572 0.000 0.983 100 K CA -0.058 55.797 56.287 -0.719 0.000 0.873 100 K CB 1.986 33.703 32.500 -1.304 0.000 1.118 100 K HN 0.551 nan 8.250 nan 0.000 0.441 101 S N -0.323 115.182 115.700 -0.325 0.000 2.550 101 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 101 S C -1.181 173.509 174.600 0.151 0.000 1.145 101 S CA -0.677 57.523 58.200 -0.000 0.000 0.852 101 S CB 2.127 65.326 63.200 -0.003 0.000 1.119 101 S HN 0.540 nan 8.310 nan 0.000 0.465 102 T N 1.162 115.885 114.554 0.283 0.000 2.909 102 T HA 0.722 5.072 4.350 -0.000 0.000 0.299 102 T C -1.312 173.488 174.700 0.167 0.000 1.073 102 T CA -0.234 62.020 62.100 0.258 0.000 0.999 102 T CB 1.878 70.967 68.868 0.369 0.000 1.098 102 T HN 0.788 nan 8.240 nan 0.000 0.477 103 T N 4.025 118.660 114.554 0.134 0.000 2.824 103 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 103 T C -0.566 174.158 174.700 0.040 0.000 0.993 103 T CA -0.400 61.738 62.100 0.063 0.000 0.967 103 T CB 0.584 69.476 68.868 0.041 0.000 0.960 103 T HN 0.499 nan 8.240 nan 0.000 0.441 104 I N 3.129 123.698 120.570 -0.002 0.000 2.382 104 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 104 I C 0.007 176.088 176.117 -0.058 0.000 1.002 104 I CA -0.675 60.602 61.300 -0.039 0.000 1.135 104 I CB 1.473 39.446 38.000 -0.044 0.000 1.288 104 I HN 0.309 nan 8.210 nan 0.000 0.448 105 K N 7.073 127.440 120.400 -0.055 0.000 2.235 105 K HA 0.590 4.910 4.320 -0.000 0.000 0.266 105 K C -0.785 175.775 176.600 -0.067 0.000 0.980 105 K CA -0.697 55.556 56.287 -0.055 0.000 0.849 105 K CB 1.078 33.562 32.500 -0.026 0.000 1.098 105 K HN 0.529 nan 8.250 nan 0.000 0.445 106 R N 3.594 124.031 120.500 -0.104 0.000 2.310 106 R HA 0.298 4.638 4.340 -0.000 0.000 0.324 106 R C -0.975 175.360 176.300 0.057 0.000 0.955 106 R CA -0.704 55.336 56.100 -0.100 0.000 0.830 106 R CB 1.707 31.857 30.300 -0.250 0.000 1.154 106 R HN 0.466 nan 8.270 nan 0.000 0.458 107 K N 1.796 122.279 120.400 0.137 0.000 2.498 107 K HA 0.378 4.698 4.320 -0.000 0.000 0.254 107 K C -0.732 175.918 176.600 0.083 0.000 0.933 107 K CA -0.949 55.459 56.287 0.201 0.000 0.806 107 K CB 1.475 34.032 32.500 0.094 0.000 1.301 107 K HN 0.267 nan 8.250 nan 0.000 0.432 108 R N 1.964 122.459 120.500 -0.008 0.000 2.441 108 R HA 0.178 4.518 4.340 -0.000 0.000 0.284 108 R C -0.786 175.493 176.300 -0.035 0.000 1.070 108 R CA -0.187 55.851 56.100 -0.104 0.000 1.047 108 R CB 0.618 30.794 30.300 -0.207 0.000 1.016 108 R HN 0.658 nan 8.270 nan 0.000 0.477 109 D N 1.248 121.637 120.400 -0.018 0.000 2.479 109 D HA 0.288 4.928 4.640 -0.000 0.000 0.246 109 D C 0.676 176.987 176.300 0.017 0.000 1.336 109 D CA 0.386 54.388 54.000 0.003 0.000 0.967 109 D CB 1.159 41.964 40.800 0.008 0.000 1.275 109 D HN 0.648 nan 8.370 nan 0.000 0.577 110 G N 4.883 113.692 108.800 0.015 0.000 2.634 110 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.309 110 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.309 110 G C 0.683 175.612 174.900 0.049 0.000 1.265 110 G CA 0.807 45.923 45.100 0.026 0.000 0.998 110 G HN 0.623 nan 8.290 nan 0.000 0.551 111 D N 0.933 121.375 120.400 0.069 0.000 2.328 111 D HA 0.188 4.828 4.640 -0.000 0.000 0.226 111 D C 0.750 177.178 176.300 0.213 0.000 1.066 111 D CA 0.663 54.731 54.000 0.115 0.000 0.861 111 D CB 0.158 41.006 40.800 0.080 0.000 0.912 111 D HN 0.369 nan 8.370 nan 0.000 0.521 112 K N 0.213 120.710 120.400 0.162 0.000 2.185 112 K HA 0.459 4.779 4.320 -0.000 0.000 0.240 112 K C -0.687 175.933 176.600 0.035 0.000 0.983 112 K CA -1.182 55.215 56.287 0.183 0.000 0.873 112 K CB 1.927 34.489 32.500 0.104 0.000 1.118 112 K HN 0.050 nan 8.250 nan 0.000 0.441 113 L N 1.706 122.860 121.223 -0.114 0.000 2.298 113 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 113 L C -1.214 175.606 176.870 -0.083 0.000 1.013 113 L CA -0.733 53.874 54.840 -0.389 0.000 0.824 113 L CB 1.405 42.745 42.059 -1.198 0.000 1.221 113 L HN 0.260 nan 8.230 nan 0.000 0.418 114 V N 6.036 125.926 119.914 -0.040 0.000 2.394 114 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 114 V C -0.268 175.834 176.094 0.014 0.000 1.031 114 V CA -0.651 61.660 62.300 0.019 0.000 0.881 114 V CB 1.695 33.523 31.823 0.009 0.000 0.982 114 V HN 0.487 nan 8.190 nan 0.000 0.451 115 V N 5.164 125.108 119.914 0.050 0.000 2.378 115 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 115 V C 0.003 176.088 176.094 -0.015 0.000 1.016 115 V CA -0.521 61.787 62.300 0.014 0.000 0.840 115 V CB 1.337 33.195 31.823 0.059 0.000 0.994 115 V HN 0.943 nan 8.190 nan 0.000 0.431 119 M N 5.048 124.821 119.600 0.289 0.000 2.224 119 M HA 0.630 5.109 4.480 -0.000 0.000 0.281 119 M C -0.338 176.007 176.300 0.076 0.000 1.025 119 M CA -0.223 55.171 55.300 0.157 0.000 0.954 119 M CB 1.667 34.302 32.600 0.058 0.000 1.639 119 M HN 0.568 nan 8.290 nan 0.000 0.461 120 K N 3.514 123.939 120.400 0.041 0.000 3.156 120 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 120 K C 0.620 177.236 176.600 0.026 0.000 0.966 120 K CA 1.227 57.523 56.287 0.014 0.000 0.719 120 K CB -2.250 30.244 32.500 -0.009 0.000 1.333 120 K HN 1.428 nan 8.250 nan 0.000 0.468 121 G N -1.513 107.312 108.800 0.041 0.000 2.189 121 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 121 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 121 G C 0.180 175.113 174.900 0.055 0.000 0.975 121 G CA 0.292 45.416 45.100 0.041 0.000 0.644 121 G HN 0.283 nan 8.290 nan 0.000 0.537 122 V N 1.454 121.416 119.914 0.079 0.000 2.370 122 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 122 V C 0.364 176.560 176.094 0.171 0.000 1.029 122 V CA 0.085 62.448 62.300 0.105 0.000 0.870 122 V CB 1.653 33.531 31.823 0.092 0.000 0.984 122 V HN 0.264 nan 8.190 nan 0.000 0.451 123 T N 3.610 118.238 114.554 0.123 0.000 2.786 123 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 123 T C -0.105 174.635 174.700 0.067 0.000 0.992 123 T CA -0.279 61.874 62.100 0.088 0.000 0.954 123 T CB 1.472 70.366 68.868 0.044 0.000 0.934 123 T HN 0.645 nan 8.240 nan 0.000 0.440 124 S N 2.581 118.279 115.700 -0.003 0.000 2.480 124 S HA 0.568 5.038 4.470 -0.000 0.000 0.286 124 S C -0.270 174.307 174.600 -0.039 0.000 1.180 124 S CA -0.485 57.717 58.200 0.004 0.000 1.075 124 S CB 0.406 63.617 63.200 0.018 0.000 0.996 124 S HN 0.643 nan 8.310 nan 0.000 0.487 125 T N 5.323 119.873 114.554 -0.007 0.000 2.786 125 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 125 T C -0.499 174.172 174.700 -0.048 0.000 0.992 125 T CA -0.557 61.528 62.100 -0.025 0.000 0.954 125 T CB 0.863 69.723 68.868 -0.015 0.000 0.934 125 T HN 0.572 nan 8.240 nan 0.000 0.440 126 R N 1.849 122.316 120.500 -0.056 0.000 2.534 126 R HA 0.687 5.027 4.340 -0.000 0.000 0.301 126 R C -1.110 175.133 176.300 -0.095 0.000 0.961 126 R CA -0.566 55.457 56.100 -0.128 0.000 0.871 126 R CB 1.669 31.873 30.300 -0.159 0.000 1.170 126 R HN 0.407 nan 8.270 nan 0.000 0.446 127 V N 4.372 124.164 119.914 -0.203 0.000 2.459 127 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 127 V C -0.958 174.995 176.094 -0.235 0.000 1.029 127 V CA -0.716 61.522 62.300 -0.103 0.000 0.874 127 V CB 1.208 32.997 31.823 -0.057 0.000 0.985 127 V HN 0.619 nan 8.190 nan 0.000 0.438 128 Y N 2.484 122.796 120.300 0.020 0.000 2.485 128 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 128 Y C 0.346 176.410 175.900 0.273 0.000 0.998 128 Y CA -0.881 57.296 58.100 0.129 0.000 1.059 128 Y CB 1.959 40.501 38.460 0.136 0.000 1.234 128 Y HN 0.754 nan 8.280 nan 0.000 0.461 129 E N 1.435 121.920 120.200 0.475 0.000 2.299 129 E HA 0.590 4.940 4.350 -0.000 0.000 0.265 129 E C -1.132 175.650 176.600 0.303 0.000 0.911 129 E CA -1.331 55.322 56.400 0.423 0.000 0.789 129 E CB 1.661 31.474 29.700 0.189 0.000 1.246 129 E HN 0.510 nan 8.360 nan 0.000 0.427 130 R N 0.667 121.141 120.500 -0.043 0.000 2.623 130 R HA 0.248 4.588 4.340 -0.000 0.000 0.271 130 R C 0.260 176.450 176.300 -0.183 0.000 1.043 130 R CA 0.283 56.122 56.100 -0.435 0.000 1.083 130 R CB 0.606 30.581 30.300 -0.542 0.000 0.974 130 R HN 0.655 nan 8.270 nan 0.000 0.436 131 A N 0.000 122.705 122.820 -0.191 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 131 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486