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 1n1f_1_A DATA FIRST_RESID 4 DATA SEQUENCE NHGLRRcLIS TDMHHIEESF QEIKRAIQAK DTFPNVTILS TLETLQIIKP DATA SEQUENCE LDVccVTKNL LAFYVDRVFK DHQEPNPKIL RKISSIANSF LYMQKTLRQc DATA SEQUENCE QXXXQcHcRQ EATNATRVIH DNYDQLEVHA AAIKSLGELD VFLAWINKNH DATA SEQUENCE EVMSSA 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.452 175.510 -0.096 0.000 1.280 4 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 4 N CB 0.000 38.497 38.487 0.016 0.000 1.341 5 H N 0.555 119.613 119.070 -0.020 0.000 2.551 5 H HA 0.119 4.676 4.556 0.000 0.000 0.266 5 H C 1.654 176.962 175.328 -0.033 0.000 0.964 5 H CA 1.088 57.116 56.048 -0.033 0.000 1.180 5 H CB -0.056 29.684 29.762 -0.037 0.000 1.408 5 H HN 0.650 nan 8.280 nan 0.000 0.563 6 G N 1.449 110.297 108.800 0.079 0.000 2.532 6 G HA2 -0.217 3.744 3.960 0.000 0.000 0.222 6 G HA3 -0.217 3.744 3.960 0.000 0.000 0.222 6 G C 1.615 176.536 174.900 0.036 0.000 1.102 6 G CA 0.091 45.219 45.100 0.047 0.000 0.742 6 G HN 0.279 nan 8.290 nan 0.000 0.577 7 L N 0.350 121.587 121.223 0.022 0.000 2.551 7 L HA -0.075 4.265 4.340 0.000 0.000 0.230 7 L C 3.053 179.941 176.870 0.031 0.000 1.163 7 L CA 1.684 56.538 54.840 0.024 0.000 0.826 7 L CB -1.058 41.001 42.059 0.001 0.000 0.943 7 L HN 0.504 nan 8.230 nan 0.000 0.452 8 R N 0.043 120.549 120.500 0.010 0.000 2.334 8 R HA 0.201 4.542 4.340 0.000 0.000 0.216 8 R C 2.033 178.384 176.300 0.084 0.000 0.905 8 R CA 0.847 56.935 56.100 -0.019 0.000 1.064 8 R CB -1.106 29.142 30.300 -0.085 0.000 1.046 8 R HN 0.451 nan 8.270 nan 0.000 0.508 9 R N -1.069 119.475 120.500 0.074 0.000 2.397 9 R HA 0.197 4.538 4.340 0.000 0.000 0.241 9 R C 1.737 178.066 176.300 0.050 0.000 0.914 9 R CA 0.716 56.850 56.100 0.057 0.000 1.071 9 R CB -1.705 28.615 30.300 0.034 0.000 1.116 9 R HN 0.508 nan 8.270 nan 0.000 0.524 10 c N 0.257 118.897 118.600 0.066 0.000 2.466 10 c HA 0.236 4.807 4.570 0.000 0.000 0.283 10 c C 1.541 175.610 174.090 -0.035 0.000 1.472 10 c CA 0.400 56.740 56.329 0.019 0.000 1.765 10 c CB -1.010 41.521 42.510 0.035 0.000 1.724 10 c HN 0.621 nan 8.230 nan 0.000 0.560 11 L N -0.825 120.375 121.223 -0.037 0.000 3.184 11 L HA 0.229 4.569 4.340 0.000 0.000 0.283 11 L C 1.730 178.590 176.870 -0.016 0.000 1.218 11 L CA -0.097 54.690 54.840 -0.088 0.000 1.028 11 L CB -0.254 41.661 42.059 -0.241 0.000 1.400 11 L HN 0.099 nan 8.230 nan 0.000 0.591 12 I N 0.965 121.543 120.570 0.013 0.000 2.335 12 I HA -0.276 3.894 4.170 0.000 0.000 0.251 12 I C 2.435 178.588 176.117 0.060 0.000 1.129 12 I CA 2.064 63.385 61.300 0.035 0.000 1.402 12 I CB 0.072 38.092 38.000 0.032 0.000 1.069 12 I HN 0.328 nan 8.210 nan 0.000 0.424 13 S N -1.877 113.869 115.700 0.077 0.000 2.555 13 S HA 0.038 4.508 4.470 0.000 0.000 0.230 13 S C 1.105 175.846 174.600 0.233 0.000 0.978 13 S CA 0.194 58.485 58.200 0.152 0.000 0.934 13 S CB -1.162 62.159 63.200 0.201 0.000 0.766 13 S HN 0.425 nan 8.310 nan 0.000 0.533 14 T N 3.100 117.763 114.554 0.182 0.000 2.856 14 T HA 0.246 4.596 4.350 0.000 0.000 0.292 14 T C -0.714 174.077 174.700 0.151 0.000 0.980 14 T CA -0.260 61.972 62.100 0.219 0.000 1.091 14 T CB 1.057 70.024 68.868 0.164 0.000 0.936 14 T HN 0.174 nan 8.240 nan 0.000 0.503 15 D N 3.413 123.909 120.400 0.160 0.000 2.456 15 D HA 0.185 4.825 4.640 0.000 0.000 0.219 15 D C 1.031 177.445 176.300 0.190 0.000 1.126 15 D CA -0.539 53.552 54.000 0.152 0.000 0.890 15 D CB 0.770 41.647 40.800 0.128 0.000 1.025 15 D HN 0.275 nan 8.370 nan 0.000 0.511 16 M N 3.083 122.776 119.600 0.156 0.000 2.143 16 M HA -0.197 4.283 4.480 0.000 0.000 0.258 16 M C 1.767 178.169 176.300 0.170 0.000 1.071 16 M CA 1.629 57.017 55.300 0.147 0.000 1.088 16 M CB -0.543 32.122 32.600 0.109 0.000 1.360 16 M HN 0.573 nan 8.290 nan 0.000 0.404 17 H N -2.174 116.962 119.070 0.111 0.000 2.387 17 H HA -0.209 4.347 4.556 0.001 0.000 0.299 17 H C 2.097 177.510 175.328 0.142 0.000 1.090 17 H CA 2.095 58.208 56.048 0.107 0.000 1.332 17 H CB -0.067 29.747 29.762 0.087 0.000 1.386 17 H HN 0.563 nan 8.280 nan 0.000 0.516 18 H N 0.751 119.794 119.070 -0.044 0.000 2.319 18 H HA -0.100 4.457 4.556 0.001 0.000 0.299 18 H C 2.413 177.707 175.328 -0.057 0.000 1.092 18 H CA 2.232 58.229 56.048 -0.085 0.000 1.302 18 H CB -0.403 29.360 29.762 0.000 0.000 1.373 18 H HN 0.348 nan 8.280 nan 0.000 0.497 19 I N 0.191 120.743 120.570 -0.030 0.000 2.252 19 I HA -0.198 3.972 4.170 0.000 0.000 0.245 19 I C 2.314 178.426 176.117 -0.009 0.000 1.102 19 I CA 1.522 62.793 61.300 -0.049 0.000 1.385 19 I CB -0.417 37.663 38.000 0.132 0.000 1.064 19 I HN 0.367 nan 8.210 nan 0.000 0.414 20 E N 1.011 121.228 120.200 0.029 0.000 2.085 20 E HA -0.260 4.090 4.350 0.000 0.000 0.194 20 E C 2.427 179.038 176.600 0.019 0.000 0.994 20 E CA 1.771 58.222 56.400 0.085 0.000 0.801 20 E CB -0.219 29.540 29.700 0.099 0.000 0.743 20 E HN 0.657 nan 8.360 nan 0.000 0.453 21 E N 1.103 121.207 120.200 -0.160 0.000 2.028 21 E HA -0.179 4.172 4.350 0.000 0.000 0.191 21 E C 2.041 178.571 176.600 -0.117 0.000 0.988 21 E CA 1.467 57.762 56.400 -0.175 0.000 0.799 21 E CB -0.958 28.552 29.700 -0.316 0.000 0.755 21 E HN 0.152 nan 8.360 nan 0.000 0.447 22 S N 0.001 115.601 115.700 -0.167 0.000 2.380 22 S HA -0.149 4.322 4.470 0.000 0.000 0.229 22 S C 1.831 176.411 174.600 -0.033 0.000 1.043 22 S CA 1.477 59.595 58.200 -0.136 0.000 1.038 22 S CB -0.509 62.562 63.200 -0.214 0.000 0.872 22 S HN 0.574 nan 8.310 nan 0.000 0.456 23 F N 2.424 122.303 119.950 -0.119 0.000 2.186 23 F HA -0.068 4.459 4.527 0.000 0.000 0.299 23 F C 2.451 178.226 175.800 -0.040 0.000 1.090 23 F CA 1.207 59.166 58.000 -0.067 0.000 1.307 23 F CB -0.536 38.445 39.000 -0.032 0.000 1.019 23 F HN 0.064 nan 8.300 nan 0.000 0.489 24 Q N 0.554 120.250 119.800 -0.173 0.000 2.170 24 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 24 Q C 2.144 177.995 176.000 -0.247 0.000 0.976 24 Q CA 1.278 56.936 55.803 -0.241 0.000 0.858 24 Q CB -0.489 28.200 28.738 -0.081 0.000 0.907 24 Q HN 0.509 nan 8.270 nan 0.000 0.433 25 E N 0.258 120.350 120.200 -0.180 0.000 2.153 25 E HA -0.133 4.218 4.350 0.000 0.000 0.194 25 E C 1.865 178.366 176.600 -0.164 0.000 0.988 25 E CA 1.060 57.377 56.400 -0.140 0.000 0.811 25 E CB 0.123 29.765 29.700 -0.097 0.000 0.746 25 E HN 0.563 nan 8.360 nan 0.000 0.466 26 I N -3.081 117.348 120.570 -0.236 0.000 4.154 26 I HA 0.183 4.353 4.170 0.000 0.000 0.334 26 I C 1.963 177.897 176.117 -0.306 0.000 1.371 26 I CA -0.274 60.908 61.300 -0.197 0.000 1.110 26 I CB 0.204 38.141 38.000 -0.104 0.000 1.085 26 I HN -0.197 nan 8.210 nan 0.000 0.398 27 K N 2.472 122.509 120.400 -0.604 0.000 2.059 27 K HA -0.252 4.069 4.320 0.000 0.000 0.212 27 K C 2.287 178.718 176.600 -0.282 0.000 1.050 27 K CA 2.071 57.894 56.287 -0.774 0.000 0.927 27 K CB -0.132 31.792 32.500 -0.960 0.000 0.714 27 K HN 0.399 nan 8.250 nan 0.000 0.447 28 R N -0.141 120.240 120.500 -0.198 0.000 2.075 28 R HA -0.079 4.261 4.340 0.000 0.000 0.232 28 R C 2.241 178.504 176.300 -0.062 0.000 1.126 28 R CA 1.326 57.367 56.100 -0.097 0.000 0.963 28 R CB -0.283 29.970 30.300 -0.078 0.000 0.858 28 R HN 0.299 nan 8.270 nan 0.000 0.435 29 A N 1.025 123.805 122.820 -0.068 0.000 1.933 29 A HA -0.110 4.210 4.320 0.000 0.000 0.218 29 A C 2.014 179.593 177.584 -0.008 0.000 1.175 29 A CA 1.088 53.106 52.037 -0.032 0.000 0.628 29 A CB -0.313 18.669 19.000 -0.029 0.000 0.814 29 A HN 0.264 nan 8.150 nan 0.000 0.444 30 I N -0.259 120.303 120.570 -0.014 0.000 2.277 30 I HA -0.182 3.988 4.170 0.000 0.000 0.243 30 I C 2.513 178.660 176.117 0.050 0.000 1.094 30 I CA 1.264 62.581 61.300 0.028 0.000 1.393 30 I CB -1.658 36.379 38.000 0.062 0.000 1.078 30 I HN 0.456 nan 8.210 nan 0.000 0.417 31 Q N 0.623 120.452 119.800 0.049 0.000 2.226 31 Q HA -0.101 4.240 4.340 0.000 0.000 0.204 31 Q C 2.269 178.293 176.000 0.041 0.000 0.975 31 Q CA 1.477 57.322 55.803 0.070 0.000 0.866 31 Q CB -0.191 28.593 28.738 0.078 0.000 0.915 31 Q HN 0.509 nan 8.270 nan 0.000 0.440 32 A N 1.203 124.035 122.820 0.020 0.000 2.131 32 A HA -0.177 4.143 4.320 0.000 0.000 0.220 32 A C 1.641 179.233 177.584 0.013 0.000 1.158 32 A CA 1.224 53.267 52.037 0.010 0.000 0.665 32 A CB -0.098 18.902 19.000 -0.000 0.000 0.795 32 A HN 0.159 nan 8.150 nan 0.000 0.460 33 K N -0.184 120.232 120.400 0.027 0.000 2.374 33 K HA 0.027 4.347 4.320 0.000 0.000 0.196 33 K C -0.211 176.408 176.600 0.031 0.000 1.023 33 K CA 0.020 56.324 56.287 0.029 0.000 1.103 33 K CB 0.223 32.752 32.500 0.050 0.000 0.848 33 K HN 0.363 nan 8.250 nan 0.000 0.528 34 D N 1.696 122.120 120.400 0.040 0.000 2.349 34 D HA -0.056 4.584 4.640 0.000 0.000 0.266 34 D C 0.861 177.159 176.300 -0.004 0.000 1.293 34 D CA 0.335 54.367 54.000 0.054 0.000 0.926 34 D CB 1.031 41.877 40.800 0.077 0.000 1.090 34 D HN 0.176 nan 8.370 nan 0.000 0.502 35 T N 1.148 115.677 114.554 -0.042 0.000 3.118 35 T HA 0.036 4.386 4.350 0.000 0.000 0.260 35 T C 0.638 174.965 174.700 -0.621 0.000 1.139 35 T CA 0.199 62.121 62.100 -0.297 0.000 1.085 35 T CB -0.266 68.390 68.868 -0.353 0.000 0.934 35 T HN 0.280 nan 8.240 nan 0.000 0.518 36 F N 1.963 121.920 119.950 0.011 0.000 2.622 36 F HA 0.377 4.904 4.527 0.000 0.000 0.338 36 F C -1.851 173.959 175.800 0.016 0.000 1.334 36 F CA -2.543 55.463 58.000 0.009 0.000 1.179 36 F CB 1.836 40.837 39.000 0.001 0.000 1.471 36 F HN -0.106 nan 8.300 nan 0.000 0.576 37 P HA -0.171 nan 4.420 nan 0.000 0.220 37 P C 1.119 178.474 177.300 0.091 0.000 1.148 37 P CA 1.384 64.535 63.100 0.086 0.000 0.803 37 P CB 0.356 32.081 31.700 0.042 0.000 0.782 38 N N -0.675 118.085 118.700 0.100 0.000 2.571 38 N HA 0.007 4.747 4.740 0.000 0.000 0.189 38 N C 0.051 175.609 175.510 0.081 0.000 1.154 38 N CA 0.018 53.117 53.050 0.082 0.000 0.907 38 N CB 0.076 38.609 38.487 0.077 0.000 0.977 38 N HN -0.055 nan 8.380 nan 0.000 0.449 39 V N -0.952 119.022 119.914 0.101 0.000 3.001 39 V HA 0.481 4.602 4.120 0.000 0.000 0.314 39 V C -0.726 175.407 176.094 0.064 0.000 1.099 39 V CA -0.606 61.734 62.300 0.066 0.000 0.989 39 V CB 2.201 34.049 31.823 0.042 0.000 1.040 39 V HN 0.029 nan 8.190 nan 0.000 0.434 40 T N 5.444 120.020 114.554 0.036 0.000 2.807 40 T HA 0.482 4.832 4.350 0.000 0.000 0.279 40 T C 0.982 175.685 174.700 0.006 0.000 0.993 40 T CA -0.200 61.921 62.100 0.036 0.000 0.970 40 T CB 1.540 70.426 68.868 0.031 0.000 0.950 40 T HN 0.485 nan 8.240 nan 0.000 0.441 41 I N 2.004 122.585 120.570 0.019 0.000 2.333 41 I HA 0.031 4.201 4.170 0.000 0.000 0.246 41 I C 1.253 177.313 176.117 -0.096 0.000 1.106 41 I CA 1.090 62.379 61.300 -0.018 0.000 1.411 41 I CB 0.084 38.120 38.000 0.061 0.000 1.082 41 I HN 0.497 nan 8.210 nan 0.000 0.420 42 L N 1.533 122.717 121.223 -0.065 0.000 2.930 42 L HA 0.038 4.379 4.340 0.000 0.000 0.250 42 L C 2.067 178.876 176.870 -0.102 0.000 1.320 42 L CA -0.189 54.578 54.840 -0.121 0.000 1.163 42 L CB -0.731 41.309 42.059 -0.030 0.000 1.542 42 L HN 0.298 nan 8.230 nan 0.000 0.428 43 S N -1.840 113.804 115.700 -0.093 0.000 2.380 43 S HA -0.259 4.211 4.470 0.000 0.000 0.229 43 S C 1.889 176.441 174.600 -0.081 0.000 1.043 43 S CA 2.007 60.168 58.200 -0.065 0.000 1.038 43 S CB -0.635 62.531 63.200 -0.058 0.000 0.872 43 S HN 0.518 nan 8.310 nan 0.000 0.456 44 T N 2.940 117.416 114.554 -0.130 0.000 2.778 44 T HA 0.041 4.391 4.350 0.000 0.000 0.269 44 T C 1.467 176.073 174.700 -0.156 0.000 1.050 44 T CA 1.409 63.423 62.100 -0.142 0.000 1.137 44 T CB -0.533 68.207 68.868 -0.213 0.000 0.860 44 T HN 0.402 nan 8.240 nan 0.000 0.468 45 L N 0.403 121.506 121.223 -0.199 0.000 2.599 45 L HA 0.162 4.502 4.340 0.000 0.000 0.230 45 L C 1.887 178.772 176.870 0.024 0.000 1.141 45 L CA 0.774 55.489 54.840 -0.208 0.000 0.877 45 L CB -0.284 41.601 42.059 -0.291 0.000 1.009 45 L HN 0.293 nan 8.230 nan 0.000 0.447 46 E N -0.347 119.862 120.200 0.015 0.000 2.501 46 E HA 0.034 4.385 4.350 0.000 0.000 0.201 46 E C 0.644 177.274 176.600 0.050 0.000 1.016 46 E CA -0.036 56.394 56.400 0.050 0.000 0.920 46 E CB 0.639 30.359 29.700 0.033 0.000 1.023 46 E HN 0.404 nan 8.360 nan 0.000 0.474 47 T N -3.130 111.452 114.554 0.047 0.000 2.883 47 T HA 0.460 4.810 4.350 0.000 0.000 0.284 47 T C 0.309 175.059 174.700 0.084 0.000 1.041 47 T CA -0.803 61.325 62.100 0.047 0.000 1.007 47 T CB 0.974 69.856 68.868 0.022 0.000 1.220 47 T HN -0.042 nan 8.240 nan 0.000 0.552 48 L N 1.286 122.551 121.223 0.069 0.000 3.094 48 L HA 0.258 4.598 4.340 0.000 0.000 0.254 48 L C 2.034 178.948 176.870 0.074 0.000 1.298 48 L CA -0.253 54.637 54.840 0.084 0.000 1.050 48 L CB -0.181 41.912 42.059 0.057 0.000 1.420 48 L HN 0.734 nan 8.230 nan 0.000 0.548 49 Q N 0.349 120.189 119.800 0.067 0.000 2.172 49 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 49 Q C 0.265 176.308 176.000 0.072 0.000 0.964 49 Q CA 0.821 56.652 55.803 0.048 0.000 0.855 49 Q CB 0.576 29.325 28.738 0.018 0.000 0.918 49 Q HN 0.351 nan 8.270 nan 0.000 0.444 50 I N 1.531 122.183 120.570 0.138 0.000 2.428 50 I HA 0.188 4.358 4.170 0.000 0.000 0.279 50 I C 0.519 176.773 176.117 0.227 0.000 1.040 50 I CA -0.015 61.405 61.300 0.200 0.000 1.171 50 I CB 0.723 38.908 38.000 0.308 0.000 1.312 50 I HN 0.206 nan 8.210 nan 0.000 0.470 51 I N 1.284 121.917 120.570 0.105 0.000 4.916 51 I HA 0.306 4.477 4.170 0.000 0.000 0.335 51 I C 0.506 176.621 176.117 -0.003 0.000 1.274 51 I CA -0.354 60.965 61.300 0.031 0.000 1.365 51 I CB 0.295 38.310 38.000 0.025 0.000 1.395 51 I HN 0.119 nan 8.210 nan 0.000 0.485 52 K N 2.868 123.277 120.400 0.015 0.000 2.270 52 K HA 0.280 4.600 4.320 0.000 0.000 0.276 52 K C -1.792 174.795 176.600 -0.022 0.000 1.023 52 K CA -1.433 54.854 56.287 -0.001 0.000 0.955 52 K CB 0.786 33.285 32.500 -0.001 0.000 0.975 52 K HN -0.165 nan 8.250 nan 0.000 0.471 53 P HA -0.275 nan 4.420 nan 0.000 0.218 53 P C 1.161 178.432 177.300 -0.048 0.000 1.165 53 P CA 1.173 64.230 63.100 -0.071 0.000 0.922 53 P CB 0.134 31.754 31.700 -0.134 0.000 0.794 54 L N -0.737 120.462 121.223 -0.040 0.000 2.083 54 L HA -0.155 4.186 4.340 0.000 0.000 0.209 54 L C 1.580 178.459 176.870 0.015 0.000 1.083 54 L CA 2.053 56.888 54.840 -0.009 0.000 0.752 54 L CB -1.139 40.916 42.059 -0.006 0.000 0.899 54 L HN -0.125 nan 8.230 nan 0.000 0.433 55 D N -1.029 119.383 120.400 0.019 0.000 2.149 55 D HA -0.119 4.522 4.640 0.000 0.000 0.201 55 D C 2.360 178.732 176.300 0.119 0.000 0.972 55 D CA 1.347 55.376 54.000 0.049 0.000 0.835 55 D CB -0.180 40.650 40.800 0.050 0.000 0.966 55 D HN 0.270 nan 8.370 nan 0.000 0.476 56 V N 0.701 120.680 119.914 0.108 0.000 2.407 56 V HA -0.245 3.875 4.120 0.000 0.000 0.248 56 V C 2.692 178.907 176.094 0.202 0.000 1.055 56 V CA 1.282 63.681 62.300 0.166 0.000 1.049 56 V CB -0.315 31.419 31.823 -0.149 0.000 0.662 56 V HN 0.346 nan 8.190 nan 0.000 0.455 57 c N -0.430 118.233 118.600 0.105 0.000 2.446 57 c HA -0.192 4.378 4.570 0.000 0.000 0.277 57 c C 3.123 177.304 174.090 0.152 0.000 1.275 57 c CA 1.067 57.483 56.329 0.144 0.000 1.727 57 c CB -1.320 41.241 42.510 0.085 0.000 2.010 57 c HN 0.812 nan 8.230 nan 0.000 0.486 58 c N 0.086 118.750 118.600 0.108 0.000 2.432 58 c HA -0.044 4.527 4.570 0.000 0.000 0.277 58 c C 2.684 176.832 174.090 0.096 0.000 1.249 58 c CA 1.808 58.179 56.329 0.071 0.000 1.725 58 c CB -1.441 41.074 42.510 0.009 0.000 2.028 58 c HN 0.499 nan 8.230 nan 0.000 0.477 59 V N 0.950 120.952 119.914 0.146 0.000 2.548 59 V HA -0.125 3.995 4.120 0.000 0.000 0.249 59 V C 2.708 178.910 176.094 0.180 0.000 1.055 59 V CA 2.458 64.820 62.300 0.103 0.000 1.065 59 V CB -1.017 30.843 31.823 0.061 0.000 0.681 59 V HN 0.674 nan 8.190 nan 0.000 0.462 60 T N 0.980 115.768 114.554 0.390 0.000 2.708 60 T HA -0.224 4.126 4.350 0.000 0.000 0.266 60 T C 1.851 176.694 174.700 0.237 0.000 1.037 60 T CA 1.988 64.356 62.100 0.446 0.000 1.146 60 T CB -0.254 68.892 68.868 0.463 0.000 0.865 60 T HN 0.728 nan 8.240 nan 0.000 0.435 61 K N 1.163 121.658 120.400 0.159 0.000 2.148 61 K HA -0.029 4.292 4.320 0.000 0.000 0.204 61 K C 1.892 178.541 176.600 0.082 0.000 1.050 61 K CA 1.374 57.719 56.287 0.096 0.000 0.942 61 K CB -0.200 32.343 32.500 0.073 0.000 0.724 61 K HN 0.127 nan 8.250 nan 0.000 0.446 62 N N 1.161 119.907 118.700 0.078 0.000 2.216 62 N HA -0.036 4.705 4.740 0.000 0.000 0.183 62 N C 1.779 177.328 175.510 0.065 0.000 1.017 62 N CA 0.980 54.065 53.050 0.058 0.000 0.861 62 N CB -0.166 38.336 38.487 0.024 0.000 0.986 62 N HN 0.207 nan 8.380 nan 0.000 0.428 63 L N -0.161 121.100 121.223 0.063 0.000 2.156 63 L HA -0.032 4.308 4.340 0.000 0.000 0.208 63 L C 1.733 178.616 176.870 0.021 0.000 1.095 63 L CA 0.327 55.191 54.840 0.040 0.000 0.770 63 L CB -0.229 41.915 42.059 0.142 0.000 0.914 63 L HN 0.081 nan 8.230 nan 0.000 0.439 64 L N 0.078 121.312 121.223 0.017 0.000 2.093 64 L HA -0.119 4.221 4.340 0.000 0.000 0.208 64 L C 2.719 179.613 176.870 0.041 0.000 1.085 64 L CA 1.989 56.791 54.840 -0.063 0.000 0.755 64 L CB -1.374 40.660 42.059 -0.042 0.000 0.904 64 L HN 0.186 nan 8.230 nan 0.000 0.435 65 A N -1.442 121.411 122.820 0.056 0.000 1.929 65 A HA -0.222 4.099 4.320 0.000 0.000 0.216 65 A C 2.221 179.818 177.584 0.021 0.000 1.176 65 A CA 1.030 53.099 52.037 0.054 0.000 0.628 65 A CB -0.848 18.190 19.000 0.062 0.000 0.816 65 A HN 0.378 nan 8.150 nan 0.000 0.444 66 F N -0.295 119.565 119.950 -0.150 0.000 2.120 66 F HA -0.243 4.284 4.527 0.000 0.000 0.300 66 F C 1.999 177.490 175.800 -0.515 0.000 1.095 66 F CA 1.797 59.583 58.000 -0.356 0.000 1.249 66 F CB -0.600 38.057 39.000 -0.572 0.000 0.995 66 F HN 0.317 nan 8.300 nan 0.000 0.480 67 Y N -0.663 119.285 120.300 -0.587 0.000 2.184 67 Y HA -0.130 4.420 4.550 0.001 0.000 0.290 67 Y C 2.510 177.840 175.900 -0.951 0.000 1.129 67 Y CA 1.672 59.184 58.100 -0.981 0.000 1.144 67 Y CB -0.638 37.391 38.460 -0.718 0.000 0.995 67 Y HN -0.112 nan 8.280 nan 0.000 0.513 68 V N -0.051 119.742 119.914 -0.202 0.000 2.358 68 V HA -0.251 3.870 4.120 0.000 0.000 0.246 68 V C 1.318 177.431 176.094 0.031 0.000 1.047 68 V CA 2.143 64.502 62.300 0.098 0.000 1.035 68 V CB -0.381 31.580 31.823 0.230 0.000 0.658 68 V HN 0.381 nan 8.190 nan 0.000 0.452 69 D N -1.240 119.125 120.400 -0.059 0.000 2.333 69 D HA 0.050 4.690 4.640 0.000 0.000 0.208 69 D C 2.225 178.458 176.300 -0.113 0.000 0.984 69 D CA 0.575 54.550 54.000 -0.042 0.000 0.873 69 D CB 0.269 41.059 40.800 -0.016 0.000 0.935 69 D HN 0.417 nan 8.370 nan 0.000 0.521 70 R N -0.324 119.995 120.500 -0.302 0.000 2.207 70 R HA 0.154 4.494 4.340 0.000 0.000 0.184 70 R C 2.229 178.298 176.300 -0.385 0.000 1.280 70 R CA 0.094 55.971 56.100 -0.371 0.000 1.166 70 R CB -0.240 29.689 30.300 -0.618 0.000 1.116 70 R HN -0.089 nan 8.270 nan 0.000 0.494 71 V N 1.805 121.262 119.914 -0.762 0.000 2.231 71 V HA -0.263 3.857 4.120 0.000 0.000 0.248 71 V C 2.181 178.243 176.094 -0.053 0.000 1.054 71 V CA 1.990 64.003 62.300 -0.477 0.000 1.015 71 V CB -0.596 30.741 31.823 -0.809 0.000 0.638 71 V HN 0.141 nan 8.190 nan 0.000 0.444 72 F N 0.483 120.407 119.950 -0.043 0.000 2.333 72 F HA -0.065 4.462 4.527 0.000 0.000 0.300 72 F C 2.247 178.074 175.800 0.045 0.000 1.083 72 F CA 0.901 58.919 58.000 0.029 0.000 1.395 72 F CB -0.889 38.120 39.000 0.015 0.000 1.056 72 F HN 0.155 nan 8.300 nan 0.000 0.529 73 K N -0.243 120.270 120.400 0.189 0.000 2.186 73 K HA -0.074 4.247 4.320 0.000 0.000 0.202 73 K C 1.374 178.056 176.600 0.136 0.000 1.052 73 K CA 1.053 57.419 56.287 0.131 0.000 0.965 73 K CB -0.029 32.514 32.500 0.072 0.000 0.746 73 K HN 0.070 nan 8.250 nan 0.000 0.457 74 D N -0.441 120.049 120.400 0.151 0.000 2.289 74 D HA -0.068 4.573 4.640 0.000 0.000 0.207 74 D C 0.244 176.713 176.300 0.283 0.000 0.966 74 D CA 0.734 54.843 54.000 0.181 0.000 0.868 74 D CB -0.045 40.858 40.800 0.171 0.000 0.943 74 D HN 0.168 nan 8.370 nan 0.000 0.514 75 H N 0.964 120.143 119.070 0.181 0.000 2.620 75 H HA 0.258 4.814 4.556 0.000 0.000 0.313 75 H C -0.430 174.970 175.328 0.120 0.000 1.075 75 H CA -0.213 55.941 56.048 0.176 0.000 1.397 75 H CB 0.495 30.356 29.762 0.165 0.000 1.446 75 H HN -0.215 nan 8.280 nan 0.000 0.493 76 Q N 4.003 123.543 119.800 -0.433 0.000 2.290 76 Q HA 0.201 4.541 4.340 0.000 0.000 0.259 76 Q C -1.058 174.598 176.000 -0.573 0.000 0.941 76 Q CA -1.032 54.560 55.803 -0.352 0.000 0.912 76 Q CB 0.951 29.545 28.738 -0.239 0.000 1.244 76 Q HN 0.651 nan 8.270 nan 0.000 0.441 77 E N 5.613 125.613 120.200 -0.334 0.000 2.141 77 E HA 0.269 4.620 4.350 0.000 0.000 0.259 77 E C -2.048 174.496 176.600 -0.095 0.000 0.883 77 E CA -2.140 54.138 56.400 -0.204 0.000 0.744 77 E CB 1.213 30.912 29.700 -0.001 0.000 1.150 77 E HN 0.447 nan 8.360 nan 0.000 0.420 78 P HA -0.050 nan 4.420 nan 0.000 0.225 78 P C -0.141 177.141 177.300 -0.030 0.000 1.156 78 P CA 0.245 63.311 63.100 -0.057 0.000 0.787 78 P CB 0.313 31.977 31.700 -0.059 0.000 0.802 79 N N 1.471 120.162 118.700 -0.014 0.000 2.406 79 N HA 0.061 4.802 4.740 0.000 0.000 0.251 79 N C -1.401 174.105 175.510 -0.006 0.000 1.069 79 N CA -1.743 51.303 53.050 -0.006 0.000 0.947 79 N CB 1.454 39.944 38.487 0.004 0.000 1.111 79 N HN -0.034 nan 8.380 nan 0.000 0.497 80 P HA -0.150 nan 4.420 nan 0.000 0.218 80 P C 0.990 178.282 177.300 -0.014 0.000 1.149 80 P CA 1.060 64.152 63.100 -0.014 0.000 0.817 80 P CB 0.540 32.230 31.700 -0.016 0.000 0.785 81 K N 0.775 121.167 120.400 -0.013 0.000 2.097 81 K HA -0.024 4.296 4.320 0.000 0.000 0.205 81 K C 2.177 178.766 176.600 -0.017 0.000 1.050 81 K CA 1.114 57.391 56.287 -0.017 0.000 0.938 81 K CB -1.299 31.190 32.500 -0.017 0.000 0.718 81 K HN 0.119 nan 8.250 nan 0.000 0.442 82 I N 0.334 120.901 120.570 -0.006 0.000 2.315 82 I HA -0.207 3.964 4.170 0.000 0.000 0.248 82 I C 2.020 178.141 176.117 0.006 0.000 1.117 82 I CA 0.548 61.850 61.300 0.004 0.000 1.404 82 I CB -0.222 37.798 38.000 0.034 0.000 1.071 82 I HN 0.126 nan 8.210 nan 0.000 0.419 83 L N 1.128 122.354 121.223 0.006 0.000 2.141 83 L HA -0.152 4.189 4.340 0.000 0.000 0.209 83 L C 2.581 179.428 176.870 -0.038 0.000 1.094 83 L CA 1.647 56.485 54.840 -0.004 0.000 0.763 83 L CB -0.696 41.358 42.059 -0.008 0.000 0.908 83 L HN 0.091 nan 8.230 nan 0.000 0.437 84 R N -0.708 119.771 120.500 -0.036 0.000 2.096 84 R HA -0.149 4.191 4.340 0.000 0.000 0.235 84 R C 2.006 178.267 176.300 -0.065 0.000 1.127 84 R CA 1.172 57.244 56.100 -0.046 0.000 0.968 84 R CB 0.001 30.281 30.300 -0.034 0.000 0.861 84 R HN 0.224 nan 8.270 nan 0.000 0.440 85 K N 0.675 121.038 120.400 -0.061 0.000 2.057 85 K HA -0.072 4.249 4.320 0.000 0.000 0.206 85 K C 2.074 178.606 176.600 -0.112 0.000 1.050 85 K CA 1.172 57.411 56.287 -0.080 0.000 0.935 85 K CB -0.330 32.132 32.500 -0.063 0.000 0.715 85 K HN 0.324 nan 8.250 nan 0.000 0.439 86 I N 1.308 121.817 120.570 -0.102 0.000 2.361 86 I HA -0.231 3.939 4.170 0.000 0.000 0.251 86 I C 1.927 177.854 176.117 -0.316 0.000 1.133 86 I CA 0.919 62.115 61.300 -0.173 0.000 1.413 86 I CB -0.247 37.695 38.000 -0.096 0.000 1.073 86 I HN 0.015 nan 8.210 nan 0.000 0.424 87 S N 0.009 115.575 115.700 -0.222 0.000 2.383 87 S HA -0.177 4.293 4.470 0.000 0.000 0.227 87 S C 2.162 176.638 174.600 -0.207 0.000 1.026 87 S CA 1.600 59.662 58.200 -0.230 0.000 0.981 87 S CB -0.240 62.882 63.200 -0.130 0.000 0.818 87 S HN 0.477 nan 8.310 nan 0.000 0.472 88 S N 1.392 116.997 115.700 -0.158 0.000 2.368 88 S HA -0.002 4.468 4.470 0.000 0.000 0.225 88 S C 1.774 176.281 174.600 -0.156 0.000 1.030 88 S CA 0.830 58.964 58.200 -0.109 0.000 0.999 88 S CB -0.427 62.707 63.200 -0.109 0.000 0.844 88 S HN 0.476 nan 8.310 nan 0.000 0.459 89 I N 1.480 121.891 120.570 -0.265 0.000 2.315 89 I HA -0.114 4.056 4.170 0.000 0.000 0.248 89 I C 2.784 178.634 176.117 -0.444 0.000 1.117 89 I CA 1.032 62.128 61.300 -0.341 0.000 1.404 89 I CB -0.476 37.272 38.000 -0.421 0.000 1.071 89 I HN 0.394 nan 8.210 nan 0.000 0.419 90 A N 0.902 123.373 122.820 -0.582 0.000 1.930 90 A HA -0.231 4.089 4.320 0.000 0.000 0.217 90 A C 2.195 179.723 177.584 -0.094 0.000 1.175 90 A CA 1.845 53.510 52.037 -0.620 0.000 0.627 90 A CB -0.764 17.677 19.000 -0.930 0.000 0.815 90 A HN 0.498 nan 8.150 nan 0.000 0.443 91 N N 0.399 119.054 118.700 -0.075 0.000 2.120 91 N HA -0.128 4.612 4.740 0.000 0.000 0.188 91 N C 1.745 177.364 175.510 0.181 0.000 1.024 91 N CA 1.830 54.913 53.050 0.056 0.000 0.852 91 N CB -0.248 38.255 38.487 0.028 0.000 1.003 91 N HN 0.335 nan 8.380 nan 0.000 0.424 92 S N -0.010 115.815 115.700 0.208 0.000 2.383 92 S HA -0.036 4.434 4.470 0.000 0.000 0.229 92 S C 1.807 176.713 174.600 0.510 0.000 1.030 92 S CA 0.854 59.269 58.200 0.358 0.000 1.002 92 S CB -0.405 63.015 63.200 0.367 0.000 0.829 92 S HN 0.398 nan 8.310 nan 0.000 0.467 93 F N 1.077 121.143 119.950 0.194 0.000 2.206 93 F HA 0.006 4.533 4.527 0.000 0.000 0.298 93 F C 2.038 177.949 175.800 0.186 0.000 1.090 93 F CA 0.420 58.544 58.000 0.207 0.000 1.323 93 F CB -0.188 38.976 39.000 0.273 0.000 1.028 93 F HN 0.129 nan 8.300 nan 0.000 0.492 94 L N -1.049 120.406 121.223 0.387 0.000 2.083 94 L HA -0.278 4.062 4.340 0.000 0.000 0.209 94 L C 2.354 179.361 176.870 0.228 0.000 1.083 94 L CA 1.301 56.296 54.840 0.258 0.000 0.752 94 L CB -0.744 41.441 42.059 0.210 0.000 0.899 94 L HN 0.202 nan 8.230 nan 0.000 0.433 95 Y N 0.410 120.795 120.300 0.140 0.000 2.163 95 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 95 Y C 2.610 178.560 175.900 0.082 0.000 1.136 95 Y CA 1.474 59.633 58.100 0.099 0.000 1.147 95 Y CB -0.200 38.319 38.460 0.097 0.000 0.987 95 Y HN 0.025 nan 8.280 nan 0.000 0.509 96 M N -0.252 119.386 119.600 0.062 0.000 2.149 96 M HA -0.311 4.169 4.480 0.000 0.000 0.261 96 M C 2.123 178.371 176.300 -0.086 0.000 1.064 96 M CA 1.954 57.216 55.300 -0.064 0.000 1.102 96 M CB -0.369 32.223 32.600 -0.013 0.000 1.369 96 M HN 0.362 nan 8.290 nan 0.000 0.408 97 Q N -0.233 119.562 119.800 -0.007 0.000 2.167 97 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 97 Q C 2.059 178.036 176.000 -0.038 0.000 0.970 97 Q CA 1.125 56.927 55.803 -0.002 0.000 0.855 97 Q CB -0.146 28.622 28.738 0.051 0.000 0.911 97 Q HN 0.455 nan 8.270 nan 0.000 0.438 98 K N 0.280 120.639 120.400 -0.067 0.000 2.025 98 K HA -0.121 4.199 4.320 0.000 0.000 0.207 98 K C 1.972 178.479 176.600 -0.155 0.000 1.049 98 K CA 1.523 57.758 56.287 -0.087 0.000 0.933 98 K CB 0.039 32.496 32.500 -0.072 0.000 0.714 98 K HN 0.076 nan 8.250 nan 0.000 0.438 99 T N 2.085 116.461 114.554 -0.297 0.000 2.720 99 T HA -0.133 4.217 4.350 0.000 0.000 0.268 99 T C 1.773 176.393 174.700 -0.133 0.000 1.037 99 T CA 1.133 63.069 62.100 -0.274 0.000 1.144 99 T CB -0.106 68.522 68.868 -0.399 0.000 0.864 99 T HN 0.178 nan 8.240 nan 0.000 0.444 100 L N 0.094 121.256 121.223 -0.102 0.000 2.083 100 L HA -0.108 4.232 4.340 0.000 0.000 0.209 100 L C 2.879 179.736 176.870 -0.022 0.000 1.083 100 L CA 1.364 56.178 54.840 -0.043 0.000 0.752 100 L CB -0.287 41.759 42.059 -0.021 0.000 0.899 100 L HN 0.204 nan 8.230 nan 0.000 0.433 101 R N -0.422 120.062 120.500 -0.026 0.000 2.088 101 R HA -0.237 4.104 4.340 0.000 0.000 0.232 101 R C 2.254 178.547 176.300 -0.011 0.000 1.136 101 R CA 2.000 58.095 56.100 -0.008 0.000 0.926 101 R CB -0.413 29.884 30.300 -0.006 0.000 0.837 101 R HN 0.390 nan 8.270 nan 0.000 0.429 102 Q N -0.327 119.458 119.800 -0.024 0.000 2.182 102 Q HA -0.319 4.021 4.340 0.000 0.000 0.213 102 Q C 2.214 178.208 176.000 -0.010 0.000 1.000 102 Q CA 1.852 57.644 55.803 -0.018 0.000 0.889 102 Q CB -0.490 28.229 28.738 -0.032 0.000 0.932 102 Q HN 0.425 nan 8.270 nan 0.000 0.415 103 c N -0.048 118.545 118.600 -0.012 0.000 8.126 103 c HA -0.053 4.517 4.570 0.000 0.000 0.276 103 c C 1.684 175.779 174.090 0.008 0.000 1.222 103 c CA 0.950 57.279 56.329 0.000 0.000 2.019 103 c CB -1.299 41.213 42.510 0.005 0.000 1.781 103 c HN 0.794 nan 8.230 nan 0.000 0.289 109 c N 2.131 120.767 118.600 0.061 0.000 4.356 109 c HA -0.090 4.480 4.570 0.000 0.000 0.296 109 c C 0.601 174.753 174.090 0.103 0.000 1.424 109 c CA 0.964 57.335 56.329 0.071 0.000 2.000 109 c CB -2.916 39.632 42.510 0.063 0.000 1.262 109 c HN 1.507 nan 8.230 nan 0.000 0.789 110 H N -0.118 118.958 119.070 0.010 0.000 2.690 110 H HA 0.445 5.002 4.556 0.000 0.000 0.365 110 H C 0.289 175.624 175.328 0.012 0.000 1.142 110 H CA 0.730 56.783 56.048 0.009 0.000 1.417 110 H CB 0.529 30.292 29.762 0.002 0.000 1.446 110 H HN 0.538 nan 8.280 nan 0.000 0.599 111 c N 6.300 124.491 118.600 -0.683 0.000 2.200 111 c HA 0.374 4.945 4.570 0.000 0.000 0.328 111 c C 0.580 174.300 174.090 -0.617 0.000 1.148 111 c CA -0.595 55.440 56.329 -0.490 0.000 1.624 111 c CB -1.381 40.976 42.510 -0.255 0.000 2.167 111 c HN 0.795 nan 8.230 nan 0.000 0.484 112 R N 1.547 121.850 120.500 -0.329 0.000 2.738 112 R HA 0.075 4.415 4.340 0.000 0.000 0.268 112 R C 1.489 177.716 176.300 -0.121 0.000 1.062 112 R CA -0.098 55.901 56.100 -0.168 0.000 1.158 112 R CB 0.386 30.647 30.300 -0.064 0.000 1.046 112 R HN 0.588 nan 8.270 nan 0.000 0.493 113 Q N 1.570 121.329 119.800 -0.069 0.000 2.197 113 Q HA -0.266 4.075 4.340 0.000 0.000 0.207 113 Q C 1.484 177.456 176.000 -0.047 0.000 0.984 113 Q CA 2.142 57.914 55.803 -0.051 0.000 0.869 113 Q CB -0.089 28.633 28.738 -0.027 0.000 0.906 113 Q HN 0.630 nan 8.270 nan 0.000 0.426 114 E N -0.936 119.241 120.200 -0.038 0.000 2.106 114 E HA -0.104 4.247 4.350 0.000 0.000 0.192 114 E C 1.647 178.225 176.600 -0.036 0.000 0.984 114 E CA 1.355 57.736 56.400 -0.030 0.000 0.806 114 E CB -0.401 29.288 29.700 -0.017 0.000 0.750 114 E HN 0.367 nan 8.360 nan 0.000 0.458 115 A N -0.232 122.563 122.820 -0.043 0.000 1.898 115 A HA -0.119 4.201 4.320 0.000 0.000 0.216 115 A C 2.458 180.006 177.584 -0.059 0.000 1.181 115 A CA 1.865 53.878 52.037 -0.041 0.000 0.620 115 A CB -1.033 17.942 19.000 -0.043 0.000 0.819 115 A HN 0.357 nan 8.150 nan 0.000 0.442 116 T N 0.917 115.428 114.554 -0.072 0.000 2.720 116 T HA -0.138 4.213 4.350 0.000 0.000 0.268 116 T C 1.820 176.483 174.700 -0.062 0.000 1.037 116 T CA 1.589 63.647 62.100 -0.070 0.000 1.144 116 T CB -0.399 68.423 68.868 -0.077 0.000 0.864 116 T HN 0.490 nan 8.240 nan 0.000 0.444 117 N N 1.410 120.077 118.700 -0.056 0.000 2.142 117 N HA 0.041 4.781 4.740 0.000 0.000 0.186 117 N C 2.130 177.603 175.510 -0.062 0.000 1.023 117 N CA 1.193 54.212 53.050 -0.052 0.000 0.852 117 N CB -0.621 37.840 38.487 -0.042 0.000 0.998 117 N HN 0.413 nan 8.380 nan 0.000 0.424 118 A N 0.364 123.144 122.820 -0.067 0.000 1.940 118 A HA -0.131 4.189 4.320 0.000 0.000 0.219 118 A C 2.347 179.857 177.584 -0.124 0.000 1.176 118 A CA 1.956 53.940 52.037 -0.089 0.000 0.631 118 A CB -0.985 17.966 19.000 -0.082 0.000 0.814 118 A HN 0.295 nan 8.150 nan 0.000 0.446 119 T N -0.575 113.915 114.554 -0.108 0.000 2.812 119 T HA -0.086 4.264 4.350 0.000 0.000 0.264 119 T C 2.036 176.703 174.700 -0.055 0.000 1.042 119 T CA 1.368 63.402 62.100 -0.110 0.000 1.140 119 T CB -0.200 68.632 68.868 -0.060 0.000 0.870 119 T HN 0.518 nan 8.240 nan 0.000 0.445 120 R N 0.513 120.989 120.500 -0.040 0.000 2.152 120 R HA -0.006 4.334 4.340 0.000 0.000 0.232 120 R C 2.422 178.701 176.300 -0.035 0.000 1.117 120 R CA 0.661 56.751 56.100 -0.018 0.000 0.981 120 R CB -0.621 29.652 30.300 -0.045 0.000 0.870 120 R HN 0.229 nan 8.270 nan 0.000 0.451 121 V N 1.430 121.299 119.914 -0.074 0.000 2.332 121 V HA -0.271 3.850 4.120 0.000 0.000 0.248 121 V C 2.190 178.208 176.094 -0.127 0.000 1.055 121 V CA 1.804 64.052 62.300 -0.087 0.000 1.038 121 V CB -0.344 31.423 31.823 -0.094 0.000 0.651 121 V HN 0.275 nan 8.190 nan 0.000 0.450 122 I N -1.069 119.369 120.570 -0.219 0.000 2.179 122 I HA -0.241 3.929 4.170 0.000 0.000 0.242 122 I C 2.517 178.403 176.117 -0.385 0.000 1.088 122 I CA 1.502 62.569 61.300 -0.388 0.000 1.357 122 I CB -0.596 37.002 38.000 -0.669 0.000 1.051 122 I HN 0.384 nan 8.210 nan 0.000 0.409 123 H N 0.496 119.385 119.070 -0.301 0.000 2.387 123 H HA -0.147 4.409 4.556 0.000 0.000 0.299 123 H C 1.681 176.988 175.328 -0.035 0.000 1.090 123 H CA 1.516 57.465 56.048 -0.164 0.000 1.332 123 H CB -0.091 29.590 29.762 -0.135 0.000 1.386 123 H HN 0.359 nan 8.280 nan 0.000 0.516 124 D N 0.355 120.783 120.400 0.047 0.000 2.117 124 D HA -0.108 4.532 4.640 0.000 0.000 0.198 124 D C 1.890 178.192 176.300 0.002 0.000 0.982 124 D CA 0.557 54.569 54.000 0.021 0.000 0.828 124 D CB -0.196 40.596 40.800 -0.013 0.000 0.967 124 D HN 0.317 nan 8.370 nan 0.000 0.464 125 N N -0.021 118.661 118.700 -0.030 0.000 2.188 125 N HA -0.170 4.570 4.740 0.000 0.000 0.184 125 N C 1.771 177.280 175.510 -0.001 0.000 1.018 125 N CA 0.485 53.510 53.050 -0.042 0.000 0.858 125 N CB -0.588 37.859 38.487 -0.067 0.000 0.989 125 N HN 0.326 nan 8.380 nan 0.000 0.426 126 Y N 2.051 122.296 120.300 -0.093 0.000 2.128 126 Y HA -0.170 4.381 4.550 0.001 0.000 0.284 126 Y C 1.421 177.303 175.900 -0.029 0.000 1.154 126 Y CA 1.549 59.628 58.100 -0.034 0.000 1.149 126 Y CB -0.079 38.405 38.460 0.041 0.000 0.976 126 Y HN -0.007 nan 8.280 nan 0.000 0.505 127 D N -0.247 120.260 120.400 0.179 0.000 2.378 127 D HA -0.116 4.524 4.640 0.000 0.000 0.227 127 D C 1.699 177.980 176.300 -0.032 0.000 1.012 127 D CA 0.614 54.663 54.000 0.082 0.000 0.905 127 D CB -0.009 40.855 40.800 0.107 0.000 0.895 127 D HN 0.438 nan 8.370 nan 0.000 0.532 128 Q N -0.266 119.488 119.800 -0.076 0.000 2.172 128 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 128 Q C 0.189 176.078 176.000 -0.186 0.000 0.964 128 Q CA 0.659 56.383 55.803 -0.131 0.000 0.855 128 Q CB 0.270 28.907 28.738 -0.169 0.000 0.918 128 Q HN 0.108 nan 8.270 nan 0.000 0.444 129 L N 0.465 121.559 121.223 -0.216 0.000 2.358 129 L HA 0.308 4.648 4.340 0.000 0.000 0.268 129 L C 0.443 177.217 176.870 -0.158 0.000 1.032 129 L CA -0.742 53.969 54.840 -0.214 0.000 0.805 129 L CB 0.490 42.417 42.059 -0.220 0.000 1.253 129 L HN 0.127 nan 8.230 nan 0.000 0.452 130 E N 0.299 120.452 120.200 -0.078 0.000 2.442 130 E HA -0.056 4.294 4.350 0.000 0.000 0.262 130 E C 0.889 177.397 176.600 -0.153 0.000 1.004 130 E CA 0.249 56.607 56.400 -0.070 0.000 0.928 130 E CB 1.240 30.947 29.700 0.012 0.000 0.937 130 E HN 0.405 nan 8.360 nan 0.000 0.446 131 V N 5.504 125.288 119.914 -0.216 0.000 2.287 131 V HA -0.305 3.816 4.120 0.000 0.000 0.248 131 V C 1.695 177.629 176.094 -0.266 0.000 1.053 131 V CA 2.592 64.711 62.300 -0.302 0.000 1.027 131 V CB -0.494 31.143 31.823 -0.310 0.000 0.646 131 V HN 0.736 nan 8.190 nan 0.000 0.447 132 H N -0.274 118.789 119.070 -0.011 0.000 2.389 132 H HA 0.026 4.583 4.556 0.000 0.000 0.299 132 H C 2.223 177.576 175.328 0.042 0.000 1.081 132 H CA 1.350 57.422 56.048 0.039 0.000 1.345 132 H CB -0.231 29.555 29.762 0.041 0.000 1.393 132 H HN 0.539 nan 8.280 nan 0.000 0.520 133 A N 0.931 123.811 122.820 0.101 0.000 1.968 133 A HA -0.014 4.307 4.320 0.000 0.000 0.217 133 A C 2.463 180.047 177.584 0.000 0.000 1.169 133 A CA 1.145 53.235 52.037 0.089 0.000 0.638 133 A CB -0.745 18.335 19.000 0.134 0.000 0.812 133 A HN 0.459 nan 8.150 nan 0.000 0.446 134 A N -0.077 122.632 122.820 -0.185 0.000 1.930 134 A HA 0.219 4.539 4.320 0.000 0.000 0.217 134 A C 2.462 179.876 177.584 -0.284 0.000 1.175 134 A CA 1.867 53.633 52.037 -0.453 0.000 0.627 134 A CB -0.866 17.431 19.000 -1.171 0.000 0.815 134 A HN 0.928 nan 8.150 nan 0.000 0.443 135 A N -0.372 122.378 122.820 -0.116 0.000 1.873 135 A HA -0.027 4.293 4.320 0.000 0.000 0.215 135 A C 2.155 179.795 177.584 0.093 0.000 1.186 135 A CA 1.433 53.545 52.037 0.126 0.000 0.616 135 A CB -0.549 18.594 19.000 0.239 0.000 0.823 135 A HN 0.546 nan 8.150 nan 0.000 0.442 136 I N -0.697 119.932 120.570 0.099 0.000 2.394 136 I HA -0.201 3.970 4.170 0.000 0.000 0.251 136 I C 2.355 178.511 176.117 0.064 0.000 1.136 136 I CA 1.795 63.107 61.300 0.019 0.000 1.425 136 I CB -0.065 37.995 38.000 0.099 0.000 1.079 136 I HN 0.390 nan 8.210 nan 0.000 0.425 137 K N -0.003 120.449 120.400 0.087 0.000 2.062 137 K HA -0.125 4.195 4.320 0.000 0.000 0.205 137 K C 2.100 178.787 176.600 0.144 0.000 1.051 137 K CA 1.645 58.000 56.287 0.113 0.000 0.941 137 K CB -0.003 32.563 32.500 0.110 0.000 0.719 137 K HN 0.224 nan 8.250 nan 0.000 0.440 138 S N 1.185 116.979 115.700 0.157 0.000 2.382 138 S HA -0.114 4.357 4.470 0.000 0.000 0.228 138 S C 1.683 176.442 174.600 0.266 0.000 1.027 138 S CA 0.843 59.168 58.200 0.209 0.000 0.991 138 S CB -0.229 63.064 63.200 0.156 0.000 0.823 138 S HN 0.188 nan 8.310 nan 0.000 0.469 139 L N 1.811 123.156 121.223 0.203 0.000 2.042 139 L HA -0.021 4.319 4.340 0.000 0.000 0.210 139 L C 2.452 179.453 176.870 0.219 0.000 1.076 139 L CA 1.778 56.739 54.840 0.202 0.000 0.749 139 L CB -1.594 40.496 42.059 0.052 0.000 0.893 139 L HN 0.394 nan 8.230 nan 0.000 0.432 140 G N -1.712 107.226 108.800 0.230 0.000 2.471 140 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 140 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 140 G C 1.335 176.403 174.900 0.280 0.000 1.125 140 G CA 0.287 45.576 45.100 0.316 0.000 0.775 140 G HN 0.483 nan 8.290 nan 0.000 0.548 141 E N -0.189 120.126 120.200 0.192 0.000 2.476 141 E HA 0.223 4.573 4.350 0.000 0.000 0.191 141 E C 2.015 178.669 176.600 0.090 0.000 1.064 141 E CA -0.449 56.051 56.400 0.166 0.000 0.866 141 E CB 0.083 29.895 29.700 0.186 0.000 0.952 141 E HN 0.348 nan 8.360 nan 0.000 0.492 142 L N 1.767 122.892 121.223 -0.162 0.000 2.137 142 L HA -0.270 4.070 4.340 0.000 0.000 0.213 142 L C 2.071 178.780 176.870 -0.269 0.000 1.085 142 L CA 1.396 55.995 54.840 -0.402 0.000 0.760 142 L CB -0.445 40.937 42.059 -1.128 0.000 0.893 142 L HN 0.284 nan 8.230 nan 0.000 0.434 143 D N -0.830 119.447 120.400 -0.205 0.000 2.178 143 D HA -0.144 4.496 4.640 0.000 0.000 0.202 143 D C 2.069 178.439 176.300 0.117 0.000 0.974 143 D CA 1.053 55.092 54.000 0.065 0.000 0.841 143 D CB -0.714 40.243 40.800 0.263 0.000 0.953 143 D HN 0.196 nan 8.370 nan 0.000 0.478 144 V N 0.176 120.175 119.914 0.142 0.000 2.358 144 V HA -0.164 3.956 4.120 0.000 0.000 0.246 144 V C 2.281 178.508 176.094 0.222 0.000 1.047 144 V CA 1.458 63.858 62.300 0.167 0.000 1.035 144 V CB -0.799 31.116 31.823 0.154 0.000 0.658 144 V HN 0.114 nan 8.190 nan 0.000 0.452 145 F N 0.369 120.381 119.950 0.102 0.000 2.102 145 F HA -0.167 4.361 4.527 0.000 0.000 0.298 145 F C 2.090 177.998 175.800 0.181 0.000 1.105 145 F CA 1.689 59.777 58.000 0.147 0.000 1.239 145 F CB -0.059 39.014 39.000 0.122 0.000 0.991 145 F HN 0.023 nan 8.300 nan 0.000 0.474 146 L N 0.088 121.321 121.223 0.016 0.000 2.083 146 L HA -0.188 4.153 4.340 0.000 0.000 0.209 146 L C 2.820 179.668 176.870 -0.036 0.000 1.083 146 L CA 1.024 55.822 54.840 -0.070 0.000 0.752 146 L CB -1.280 40.806 42.059 0.044 0.000 0.899 146 L HN 0.250 nan 8.230 nan 0.000 0.433 147 A N -0.531 122.317 122.820 0.046 0.000 1.933 147 A HA -0.267 4.053 4.320 0.000 0.000 0.218 147 A C 2.033 179.653 177.584 0.060 0.000 1.175 147 A CA 1.570 53.643 52.037 0.060 0.000 0.628 147 A CB -0.964 18.095 19.000 0.098 0.000 0.814 147 A HN 0.633 nan 8.150 nan 0.000 0.444 148 W N 0.389 121.628 121.300 -0.102 0.000 2.418 148 W HA -0.101 4.559 4.660 0.001 0.000 0.292 148 W C 1.654 178.099 176.519 -0.123 0.000 1.213 148 W CA 1.370 58.656 57.345 -0.097 0.000 1.283 148 W CB -0.023 29.391 29.460 -0.076 0.000 1.119 148 W HN 0.219 nan 8.180 nan 0.000 0.542 149 I N 1.133 121.625 120.570 -0.131 0.000 2.252 149 I HA -0.313 3.858 4.170 0.000 0.000 0.245 149 I C 2.142 178.168 176.117 -0.150 0.000 1.102 149 I CA 1.443 62.618 61.300 -0.209 0.000 1.385 149 I CB -1.617 36.170 38.000 -0.356 0.000 1.064 149 I HN 0.125 nan 8.210 nan 0.000 0.414 150 N N 1.289 119.914 118.700 -0.125 0.000 2.104 150 N HA -0.196 4.544 4.740 0.000 0.000 0.190 150 N C 1.683 177.126 175.510 -0.111 0.000 1.024 150 N CA 1.289 54.292 53.050 -0.079 0.000 0.853 150 N CB -0.053 38.412 38.487 -0.036 0.000 1.008 150 N HN 0.489 nan 8.380 nan 0.000 0.424 151 K N 0.279 120.575 120.400 -0.173 0.000 2.217 151 K HA -0.001 4.319 4.320 0.000 0.000 0.202 151 K C 0.713 177.135 176.600 -0.297 0.000 1.051 151 K CA 0.897 57.064 56.287 -0.200 0.000 0.952 151 K CB -0.055 32.328 32.500 -0.196 0.000 0.736 151 K HN 0.209 nan 8.250 nan 0.000 0.453 152 N N -0.203 118.219 118.700 -0.464 0.000 2.203 152 N HA 0.057 4.797 4.740 0.000 0.000 0.207 152 N C -0.662 174.465 175.510 -0.637 0.000 1.130 152 N CA 0.051 52.736 53.050 -0.609 0.000 0.861 152 N CB 0.484 38.349 38.487 -1.036 0.000 1.005 152 N HN 0.115 nan 8.380 nan 0.000 0.507 153 H N -0.127 118.790 119.070 -0.255 0.000 2.961 153 H HA 0.212 4.768 4.556 0.000 0.000 0.371 153 H C -0.692 174.570 175.328 -0.110 0.000 1.190 153 H CA -0.619 55.331 56.048 -0.165 0.000 1.138 153 H CB 1.433 31.100 29.762 -0.158 0.000 1.816 153 H HN 0.027 nan 8.280 nan 0.000 0.551 154 E N 2.507 122.745 120.200 0.064 0.000 2.129 154 E HA 0.260 4.611 4.350 0.000 0.000 0.283 154 E C -0.037 176.589 176.600 0.044 0.000 1.080 154 E CA -0.337 56.079 56.400 0.027 0.000 0.867 154 E CB 1.203 30.915 29.700 0.020 0.000 1.056 154 E HN 0.326 nan 8.360 nan 0.000 0.404 155 V N 0.279 120.210 119.914 0.029 0.000 2.962 155 V HA 0.524 4.645 4.120 0.000 0.000 0.313 155 V C -0.059 176.055 176.094 0.034 0.000 1.099 155 V CA -1.251 61.065 62.300 0.027 0.000 0.971 155 V CB 2.139 33.969 31.823 0.012 0.000 1.028 155 V HN 0.612 nan 8.190 nan 0.000 0.430 156 M N 2.587 122.215 119.600 0.047 0.000 2.274 156 M HA 0.649 5.129 4.480 0.000 0.000 0.344 156 M C -0.182 176.160 176.300 0.069 0.000 1.161 156 M CA 0.144 55.475 55.300 0.051 0.000 1.126 156 M CB 1.590 34.224 32.600 0.057 0.000 1.522 156 M HN 0.990 nan 8.290 nan 0.000 0.461 157 S N 1.025 116.760 115.700 0.059 0.000 2.614 157 S HA 0.382 4.852 4.470 0.000 0.000 0.288 157 S C 0.129 174.755 174.600 0.044 0.000 1.137 157 S CA -0.614 57.633 58.200 0.079 0.000 0.992 157 S CB 1.230 64.467 63.200 0.061 0.000 1.026 157 S HN 0.798 nan 8.310 nan 0.000 0.486 158 S N 3.392 119.137 115.700 0.075 0.000 2.597 158 S HA 0.478 4.948 4.470 0.000 0.000 0.224 158 S C 0.952 175.448 174.600 -0.173 0.000 0.955 158 S CA 0.005 58.214 58.200 0.016 0.000 0.933 158 S CB -0.124 63.134 63.200 0.098 0.000 0.788 158 S HN 0.958 nan 8.310 nan 0.000 0.488 159 A N 0.000 122.608 122.820 -0.353 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 51.602 52.037 -0.726 0.000 0.836 159 A CB 0.000 18.777 19.000 -0.372 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486