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 2fl4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMEIHFEKVT SDNRKAVENL QVFAEQQAFI ESMAENLKES DQFPEWESAG DATA SEQUENCE IYDGNQLIGY AMYGRWQDGR VWLDRFLIDQ RFQGQGYGKA ACRLLMLKLI DATA SEQUENCE EKYQTNKLYL SVYDTNSSAI RLYQQLGFVF NGELDTNGER VMEWTHQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.903 174.900 0.005 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 1 M N 0.631 120.234 119.600 0.005 0.000 2.245 1 M HA 0.278 4.757 4.480 -0.002 0.000 0.344 1 M C -0.168 176.143 176.300 0.018 0.000 1.170 1 M CA 0.794 56.098 55.300 0.006 0.000 1.135 1 M CB 0.592 33.193 32.600 0.002 0.000 1.574 1 M HN 0.478 nan 8.290 nan 0.000 0.452 2 E N 3.322 123.540 120.200 0.030 0.000 3.651 2 E HA 0.279 4.628 4.350 -0.002 0.000 0.220 2 E C -1.040 175.631 176.600 0.118 0.000 1.222 2 E CA -0.339 56.098 56.400 0.062 0.000 1.114 2 E CB 0.763 30.498 29.700 0.059 0.000 1.278 2 E HN 0.449 nan 8.360 nan 0.000 0.412 3 I N 3.757 124.365 120.570 0.063 0.000 2.471 3 I HA 0.140 4.309 4.170 -0.002 0.000 0.286 3 I C 0.517 176.673 176.117 0.066 0.000 1.079 3 I CA 0.161 61.453 61.300 -0.014 0.000 1.398 3 I CB -0.499 37.467 38.000 -0.056 0.000 1.403 3 I HN 0.470 nan 8.210 nan 0.000 0.530 4 H N 4.980 123.933 119.070 -0.195 0.000 2.990 4 H HA 0.517 5.072 4.556 -0.002 0.000 0.336 4 H C -2.054 173.100 175.328 -0.290 0.000 1.306 4 H CA -0.927 55.065 56.048 -0.093 0.000 1.118 4 H CB 1.164 30.935 29.762 0.015 0.000 1.856 4 H HN 0.242 nan 8.280 nan 0.000 0.538 5 F N 0.258 120.228 119.950 0.033 0.000 2.520 5 F HA 0.439 4.964 4.527 -0.002 0.000 0.322 5 F C 0.090 175.917 175.800 0.045 0.000 1.103 5 F CA -0.613 57.375 58.000 -0.020 0.000 0.926 5 F CB 2.422 41.429 39.000 0.011 0.000 1.154 5 F HN 0.415 nan 8.300 nan 0.000 0.453 6 E N 2.286 122.587 120.200 0.168 0.000 2.222 6 E HA 0.317 4.666 4.350 -0.002 0.000 0.267 6 E C -1.000 175.671 176.600 0.118 0.000 0.884 6 E CA -1.185 55.300 56.400 0.140 0.000 0.764 6 E CB 2.253 32.009 29.700 0.094 0.000 1.169 6 E HN 0.465 nan 8.360 nan 0.000 0.413 7 K N 0.861 121.322 120.400 0.102 0.000 2.440 7 K HA 0.107 4.426 4.320 -0.002 0.000 0.270 7 K C -0.289 176.352 176.600 0.068 0.000 0.980 7 K CA -0.112 56.222 56.287 0.079 0.000 0.953 7 K CB 0.547 33.085 32.500 0.065 0.000 0.925 7 K HN 0.180 nan 8.250 nan 0.000 0.497 8 V N 2.846 122.797 119.914 0.062 0.000 2.461 8 V HA 0.156 4.274 4.120 -0.002 0.000 0.275 8 V C 0.513 176.637 176.094 0.050 0.000 1.047 8 V CA -0.164 62.169 62.300 0.055 0.000 0.955 8 V CB 0.817 32.673 31.823 0.055 0.000 0.988 8 V HN 1.036 nan 8.190 nan 0.000 0.471 9 T N 0.280 114.862 114.554 0.047 0.000 2.716 9 T HA 0.304 4.653 4.350 -0.002 0.000 0.286 9 T C 1.170 175.895 174.700 0.041 0.000 1.052 9 T CA 0.089 62.214 62.100 0.042 0.000 1.024 9 T CB 1.446 70.338 68.868 0.040 0.000 1.349 9 T HN 0.569 nan 8.240 nan 0.000 0.525 10 S N -0.117 115.604 115.700 0.036 0.000 2.440 10 S HA -0.139 4.330 4.470 -0.002 0.000 0.238 10 S C 1.132 175.755 174.600 0.038 0.000 1.010 10 S CA 1.459 59.681 58.200 0.036 0.000 0.972 10 S CB -0.895 62.322 63.200 0.028 0.000 0.774 10 S HN 0.694 nan 8.310 nan 0.000 0.501 11 D N 2.759 123.181 120.400 0.036 0.000 2.178 11 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 11 D C 1.482 177.806 176.300 0.039 0.000 0.974 11 D CA 1.411 55.433 54.000 0.036 0.000 0.841 11 D CB -0.284 40.536 40.800 0.035 0.000 0.953 11 D HN 0.802 nan 8.370 nan 0.000 0.478 12 N N -0.474 118.251 118.700 0.042 0.000 2.143 12 N HA -0.026 4.712 4.740 -0.002 0.000 0.222 12 N C 1.239 176.777 175.510 0.046 0.000 1.264 12 N CA -0.108 52.967 53.050 0.040 0.000 0.897 12 N CB -0.183 38.324 38.487 0.034 0.000 1.092 12 N HN 0.158 nan 8.380 nan 0.000 0.516 13 R N 1.340 121.873 120.500 0.054 0.000 2.081 13 R HA 0.049 4.388 4.340 -0.002 0.000 0.235 13 R C 1.209 177.556 176.300 0.079 0.000 1.131 13 R CA 0.985 57.122 56.100 0.062 0.000 0.960 13 R CB -0.394 29.945 30.300 0.065 0.000 0.856 13 R HN 0.073 nan 8.270 nan 0.000 0.436 14 K N 0.659 121.121 120.400 0.105 0.000 2.155 14 K HA 0.042 4.361 4.320 -0.002 0.000 0.203 14 K C 2.271 178.918 176.600 0.078 0.000 1.052 14 K CA 1.044 57.424 56.287 0.155 0.000 0.948 14 K CB -0.055 32.582 32.500 0.228 0.000 0.728 14 K HN 0.298 nan 8.250 nan 0.000 0.448 15 A N 1.224 124.077 122.820 0.055 0.000 1.902 15 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 15 A C 2.369 179.957 177.584 0.006 0.000 1.181 15 A CA 1.288 53.340 52.037 0.025 0.000 0.623 15 A CB -0.607 18.406 19.000 0.022 0.000 0.818 15 A HN 0.051 nan 8.150 nan 0.000 0.443 16 V N 0.158 120.080 119.914 0.014 0.000 2.343 16 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 16 V C 2.333 178.423 176.094 -0.006 0.000 1.051 16 V CA 2.268 64.572 62.300 0.007 0.000 1.036 16 V CB -0.894 30.942 31.823 0.021 0.000 0.654 16 V HN 0.644 nan 8.190 nan 0.000 0.451 17 E N 0.221 120.412 120.200 -0.015 0.000 2.204 17 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 17 E C 1.479 177.999 176.600 -0.132 0.000 0.990 17 E CA 0.957 57.316 56.400 -0.068 0.000 0.821 17 E CB -0.147 29.504 29.700 -0.081 0.000 0.750 17 E HN 0.589 nan 8.360 nan 0.000 0.477 18 N N 0.831 119.462 118.700 -0.114 0.000 2.268 18 N HA 0.024 4.763 4.740 -0.002 0.000 0.204 18 N C -0.117 175.369 175.510 -0.040 0.000 1.124 18 N CA -0.101 52.886 53.050 -0.106 0.000 0.838 18 N CB 0.324 38.752 38.487 -0.098 0.000 0.994 18 N HN 0.085 nan 8.380 nan 0.000 0.489 19 L N 2.022 123.232 121.223 -0.021 0.000 2.578 19 L HA -0.090 4.249 4.340 -0.002 0.000 0.279 19 L C 0.325 177.209 176.870 0.023 0.000 1.227 19 L CA 0.660 55.500 54.840 0.000 0.000 0.900 19 L CB 0.367 42.430 42.059 0.006 0.000 1.144 19 L HN 0.075 nan 8.230 nan 0.000 0.496 20 Q N 4.343 124.161 119.800 0.030 0.000 2.361 20 Q HA 0.284 4.623 4.340 -0.002 0.000 0.250 20 Q C 0.005 176.060 176.000 0.092 0.000 1.023 20 Q CA -0.243 55.599 55.803 0.064 0.000 0.915 20 Q CB 0.970 29.734 28.738 0.043 0.000 1.238 20 Q HN 0.658 nan 8.270 nan 0.000 0.451 21 V N 0.090 120.095 119.914 0.152 0.000 2.854 21 V HA 0.318 4.436 4.120 -0.002 0.000 0.366 21 V C -0.185 176.083 176.094 0.290 0.000 1.322 21 V CA -0.696 61.698 62.300 0.157 0.000 1.243 21 V CB -0.650 31.259 31.823 0.142 0.000 1.337 21 V HN 0.520 nan 8.190 nan 0.000 0.585 22 F N 2.742 122.776 119.950 0.139 0.000 2.543 22 F HA 0.542 5.068 4.527 -0.002 0.000 0.375 22 F C 1.275 177.149 175.800 0.123 0.000 1.075 22 F CA 0.996 59.096 58.000 0.166 0.000 1.225 22 F CB 0.781 39.827 39.000 0.076 0.000 1.099 22 F HN 0.664 nan 8.300 nan 0.000 0.561 23 A N 3.366 126.152 122.820 -0.057 0.000 3.383 23 A HA -0.276 4.043 4.320 -0.002 0.000 0.264 23 A C 0.713 178.233 177.584 -0.107 0.000 1.154 23 A CA 1.034 53.050 52.037 -0.037 0.000 1.179 23 A CB -2.487 16.611 19.000 0.164 0.000 1.133 23 A HN 0.769 nan 8.150 nan 0.000 0.933 24 E N 0.478 120.463 120.200 -0.358 0.000 2.148 24 E HA 0.184 4.533 4.350 -0.002 0.000 0.308 24 E C 1.149 177.125 176.600 -1.040 0.000 1.278 24 E CA -0.002 56.021 56.400 -0.629 0.000 1.368 24 E CB -0.090 29.240 29.700 -0.616 0.000 1.229 24 E HN 0.774 nan 8.360 nan 0.000 0.494 25 Q N 0.667 120.207 119.800 -0.433 0.000 2.045 25 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 25 Q C 1.842 177.741 176.000 -0.169 0.000 0.991 25 Q CA 1.318 57.032 55.803 -0.148 0.000 0.851 25 Q CB 0.070 28.790 28.738 -0.030 0.000 0.911 25 Q HN 0.402 nan 8.270 nan 0.000 0.418 26 Q N -0.189 119.501 119.800 -0.182 0.000 2.119 26 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 26 Q C 2.113 178.019 176.000 -0.155 0.000 0.972 26 Q CA 1.392 57.121 55.803 -0.125 0.000 0.847 26 Q CB -0.429 28.249 28.738 -0.100 0.000 0.903 26 Q HN 0.403 nan 8.270 nan 0.000 0.433 27 A N 0.387 123.040 122.820 -0.279 0.000 1.908 27 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 27 A C 1.998 179.482 177.584 -0.166 0.000 1.181 27 A CA 1.282 53.162 52.037 -0.261 0.000 0.627 27 A CB -0.995 17.791 19.000 -0.356 0.000 0.818 27 A HN 0.360 nan 8.150 nan 0.000 0.445 28 F N -0.179 119.734 119.950 -0.060 0.000 2.171 28 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 28 F C 2.155 177.904 175.800 -0.085 0.000 1.090 28 F CA 0.793 58.748 58.000 -0.076 0.000 1.293 28 F CB -0.425 38.521 39.000 -0.090 0.000 1.013 28 F HN 0.121 nan 8.300 nan 0.000 0.486 29 I N 0.180 120.800 120.570 0.084 0.000 2.163 29 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 29 I C 2.344 178.455 176.117 -0.011 0.000 1.085 29 I CA 1.239 62.547 61.300 0.014 0.000 1.347 29 I CB -0.413 37.582 38.000 -0.008 0.000 1.044 29 I HN 0.117 nan 8.210 nan 0.000 0.408 30 E N 0.509 120.701 120.200 -0.015 0.000 2.106 30 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 30 E C 2.378 178.970 176.600 -0.013 0.000 0.984 30 E CA 1.124 57.512 56.400 -0.020 0.000 0.806 30 E CB -0.318 29.367 29.700 -0.026 0.000 0.750 30 E HN 0.387 nan 8.360 nan 0.000 0.458 31 S N 1.106 116.811 115.700 0.008 0.000 2.359 31 S HA -0.179 4.289 4.470 -0.002 0.000 0.224 31 S C 1.927 176.506 174.600 -0.033 0.000 1.035 31 S CA 1.559 59.766 58.200 0.013 0.000 1.018 31 S CB -0.187 63.055 63.200 0.070 0.000 0.876 31 S HN 0.161 nan 8.310 nan 0.000 0.448 32 M N 2.178 121.739 119.600 -0.064 0.000 2.132 32 M HA 0.100 4.579 4.480 -0.002 0.000 0.263 32 M C 2.018 178.235 176.300 -0.139 0.000 1.065 32 M CA 1.486 56.685 55.300 -0.167 0.000 1.122 32 M CB -0.902 31.566 32.600 -0.220 0.000 1.365 32 M HN 0.228 nan 8.290 nan 0.000 0.411 33 A N -0.595 122.175 122.820 -0.084 0.000 1.940 33 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 33 A C 2.062 179.619 177.584 -0.045 0.000 1.176 33 A CA 2.216 54.218 52.037 -0.059 0.000 0.631 33 A CB -0.959 18.018 19.000 -0.038 0.000 0.814 33 A HN 0.631 nan 8.150 nan 0.000 0.446 34 E N 0.626 120.803 120.200 -0.038 0.000 2.107 34 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 34 E C 1.742 178.326 176.600 -0.027 0.000 0.982 34 E CA 1.468 57.852 56.400 -0.026 0.000 0.809 34 E CB -0.301 29.392 29.700 -0.013 0.000 0.756 34 E HN 0.559 nan 8.360 nan 0.000 0.459 35 N N 0.468 119.145 118.700 -0.038 0.000 2.061 35 N HA -0.183 4.555 4.740 -0.002 0.000 0.193 35 N C 1.878 177.394 175.510 0.011 0.000 1.030 35 N CA 1.533 54.572 53.050 -0.018 0.000 0.856 35 N CB -0.439 38.019 38.487 -0.049 0.000 1.023 35 N HN 0.267 nan 8.380 nan 0.000 0.424 36 L N 0.910 122.123 121.223 -0.017 0.000 2.093 36 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 36 L C 2.460 179.335 176.870 0.009 0.000 1.085 36 L CA 1.029 55.879 54.840 0.017 0.000 0.755 36 L CB -0.398 41.657 42.059 -0.007 0.000 0.904 36 L HN 0.215 nan 8.230 nan 0.000 0.435 37 K N 0.750 121.140 120.400 -0.017 0.000 2.063 37 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 37 K C 1.885 178.437 176.600 -0.080 0.000 1.048 37 K CA 1.668 57.935 56.287 -0.032 0.000 0.928 37 K CB 0.031 32.510 32.500 -0.035 0.000 0.713 37 K HN 0.342 nan 8.250 nan 0.000 0.442 38 E N 0.236 120.377 120.200 -0.099 0.000 2.047 38 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 38 E C 2.129 178.639 176.600 -0.150 0.000 0.987 38 E CA 1.599 57.848 56.400 -0.250 0.000 0.799 38 E CB -0.058 29.611 29.700 -0.051 0.000 0.752 38 E HN 0.483 nan 8.360 nan 0.000 0.449 39 S N 1.131 116.895 115.700 0.107 0.000 2.402 39 S HA -0.216 4.253 4.470 -0.002 0.000 0.229 39 S C 1.752 176.418 174.600 0.109 0.000 1.021 39 S CA 1.595 59.925 58.200 0.217 0.000 0.974 39 S CB -0.213 63.086 63.200 0.166 0.000 0.800 39 S HN 0.185 nan 8.310 nan 0.000 0.484 40 D N 1.171 121.601 120.400 0.050 0.000 2.144 40 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 40 D C 2.097 178.431 176.300 0.057 0.000 0.984 40 D CA 1.299 55.328 54.000 0.048 0.000 0.834 40 D CB -0.261 40.558 40.800 0.031 0.000 0.955 40 D HN 0.455 nan 8.370 nan 0.000 0.465 41 Q N -1.016 118.811 119.800 0.044 0.000 2.302 41 Q HA 0.089 4.427 4.340 -0.002 0.000 0.202 41 Q C -0.509 175.706 176.000 0.358 0.000 0.936 41 Q CA 0.483 56.383 55.803 0.163 0.000 0.886 41 Q CB -0.019 28.826 28.738 0.177 0.000 0.986 41 Q HN 0.138 nan 8.270 nan 0.000 0.487 42 F N 1.158 121.001 119.950 -0.179 0.000 2.371 42 F HA 0.354 4.880 4.527 -0.002 0.000 0.363 42 F C -1.598 174.061 175.800 -0.236 0.000 1.122 42 F CA -3.144 54.636 58.000 -0.368 0.000 1.129 42 F CB 1.061 39.544 39.000 -0.862 0.000 1.173 42 F HN 0.013 nan 8.300 nan 0.000 0.489 43 P HA -0.186 nan 4.420 nan 0.000 0.221 43 P C 1.310 178.620 177.300 0.018 0.000 1.145 43 P CA 1.222 64.316 63.100 -0.011 0.000 0.795 43 P CB 0.138 31.810 31.700 -0.046 0.000 0.775 44 E N -2.111 118.053 120.200 -0.060 0.000 2.435 44 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 44 E C -0.061 176.689 176.600 0.251 0.000 1.029 44 E CA 0.149 56.565 56.400 0.025 0.000 0.865 44 E CB -0.093 29.525 29.700 -0.136 0.000 0.833 44 E HN 0.134 nan 8.360 nan 0.000 0.510 45 W N 1.402 122.719 121.300 0.029 0.000 2.639 45 W HA 0.567 5.226 4.660 -0.002 0.000 0.347 45 W C -0.290 176.187 176.519 -0.070 0.000 1.067 45 W CA -1.269 56.069 57.345 -0.013 0.000 1.218 45 W CB 1.307 30.752 29.460 -0.024 0.000 1.393 45 W HN -0.045 nan 8.180 nan 0.000 0.557 46 E N 0.829 121.006 120.200 -0.037 0.000 2.304 46 E HA 0.461 4.810 4.350 -0.002 0.000 0.277 46 E C -1.158 175.141 176.600 -0.502 0.000 0.898 46 E CA -0.225 56.030 56.400 -0.242 0.000 0.764 46 E CB 1.805 31.348 29.700 -0.262 0.000 1.216 46 E HN 0.193 nan 8.360 nan 0.000 0.419 47 S N 1.174 116.759 115.700 -0.192 0.000 2.617 47 S HA 0.867 5.335 4.470 -0.002 0.000 0.283 47 S C -1.014 173.580 174.600 -0.010 0.000 1.189 47 S CA -0.423 57.713 58.200 -0.107 0.000 1.036 47 S CB 1.587 64.894 63.200 0.180 0.000 1.014 47 S HN 0.576 nan 8.310 nan 0.000 0.522 48 A N 1.266 124.103 122.820 0.028 0.000 2.488 48 A HA 0.736 5.055 4.320 -0.002 0.000 0.298 48 A C -0.096 177.578 177.584 0.149 0.000 1.044 48 A CA -0.602 51.531 52.037 0.160 0.000 0.693 48 A CB 1.084 20.259 19.000 0.292 0.000 1.272 48 A HN 0.901 nan 8.150 nan 0.000 0.402 49 G N 0.905 109.832 108.800 0.211 0.000 2.390 49 G HA2 0.531 4.490 3.960 -0.002 0.000 0.270 49 G HA3 0.531 4.490 3.960 -0.002 0.000 0.270 49 G C -0.289 174.663 174.900 0.088 0.000 1.211 49 G CA -0.384 44.793 45.100 0.127 0.000 0.842 49 G HN 0.688 nan 8.290 nan 0.000 0.519 50 I N 1.521 122.007 120.570 -0.141 0.000 2.336 50 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 50 I C -0.840 175.075 176.117 -0.337 0.000 0.991 50 I CA -0.563 60.666 61.300 -0.118 0.000 1.227 50 I CB 1.170 39.071 38.000 -0.165 0.000 1.366 50 I HN 0.368 nan 8.210 nan 0.000 0.466 51 Y N 3.161 123.388 120.300 -0.123 0.000 2.485 51 Y HA 0.323 4.872 4.550 -0.002 0.000 0.345 51 Y C -0.166 175.619 175.900 -0.191 0.000 0.998 51 Y CA -0.854 57.146 58.100 -0.166 0.000 1.059 51 Y CB 1.771 40.172 38.460 -0.098 0.000 1.234 51 Y HN 0.428 nan 8.280 nan 0.000 0.461 52 D N 1.731 122.054 120.400 -0.129 0.000 2.454 52 D HA 0.435 5.073 4.640 -0.002 0.000 0.225 52 D C 0.649 176.946 176.300 -0.005 0.000 1.081 52 D CA 0.937 54.892 54.000 -0.075 0.000 0.864 52 D CB 0.524 41.224 40.800 -0.165 0.000 1.040 52 D HN 0.832 nan 8.370 nan 0.000 0.517 53 G N 4.953 113.773 108.800 0.034 0.000 2.565 53 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.295 53 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.295 53 G C 0.929 175.851 174.900 0.035 0.000 1.165 53 G CA 0.466 45.579 45.100 0.022 0.000 0.977 53 G HN 0.584 nan 8.290 nan 0.000 0.546 54 N N 0.903 119.625 118.700 0.037 0.000 2.353 54 N HA 0.265 5.004 4.740 -0.002 0.000 0.185 54 N C 0.772 176.384 175.510 0.171 0.000 1.098 54 N CA 0.579 53.666 53.050 0.061 0.000 0.872 54 N CB 0.377 38.878 38.487 0.024 0.000 0.970 54 N HN 0.529 nan 8.380 nan 0.000 0.467 55 Q N 1.788 121.649 119.800 0.102 0.000 2.296 55 Q HA 0.254 4.592 4.340 -0.002 0.000 0.257 55 Q C -1.017 174.894 176.000 -0.149 0.000 0.942 55 Q CA -0.592 55.199 55.803 -0.020 0.000 0.939 55 Q CB 0.791 29.423 28.738 -0.176 0.000 1.198 55 Q HN 0.142 nan 8.270 nan 0.000 0.429 56 L N 6.208 127.269 121.223 -0.269 0.000 2.418 56 L HA 0.197 4.535 4.340 -0.002 0.000 0.274 56 L C 0.158 176.724 176.870 -0.507 0.000 1.135 56 L CA 0.754 55.169 54.840 -0.709 0.000 0.870 56 L CB 0.330 42.072 42.059 -0.530 0.000 1.154 56 L HN 0.927 nan 8.230 nan 0.000 0.462 57 I N 1.738 121.945 120.570 -0.604 0.000 4.227 57 I HA 0.683 4.852 4.170 -0.002 0.000 0.334 57 I C 0.609 176.536 176.117 -0.317 0.000 1.341 57 I CA 0.212 61.169 61.300 -0.571 0.000 1.123 57 I CB 0.235 37.624 38.000 -1.019 0.000 1.097 57 I HN 0.613 nan 8.210 nan 0.000 0.399 58 G N 0.327 108.936 108.800 -0.318 0.000 2.489 58 G HA2 0.434 4.393 3.960 -0.002 0.000 0.305 58 G HA3 0.434 4.393 3.960 -0.002 0.000 0.305 58 G C -2.518 172.296 174.900 -0.143 0.000 1.311 58 G CA -0.497 44.460 45.100 -0.238 0.000 0.813 58 G HN 0.098 nan 8.290 nan 0.000 0.480 59 Y N -0.167 119.961 120.300 -0.287 0.000 2.544 59 Y HA 0.766 5.315 4.550 -0.002 0.000 0.342 59 Y C -0.730 175.084 175.900 -0.144 0.000 1.062 59 Y CA -0.399 57.597 58.100 -0.173 0.000 1.023 59 Y CB 1.905 40.284 38.460 -0.136 0.000 1.308 59 Y HN 1.342 nan 8.280 nan 0.000 0.457 60 A N 6.518 128.876 122.820 -0.770 0.000 2.515 60 A HA 0.813 5.132 4.320 -0.002 0.000 0.298 60 A C -1.808 175.363 177.584 -0.688 0.000 1.059 60 A CA -0.858 50.895 52.037 -0.473 0.000 0.698 60 A CB 1.858 20.930 19.000 0.120 0.000 1.289 60 A HN 0.841 nan 8.150 nan 0.000 0.404 61 M N 2.029 121.414 119.600 -0.358 0.000 2.393 61 M HA 0.711 5.190 4.480 -0.002 0.000 0.299 61 M C -1.916 174.355 176.300 -0.048 0.000 1.103 61 M CA -0.570 54.536 55.300 -0.323 0.000 0.910 61 M CB 1.971 34.424 32.600 -0.246 0.000 1.659 61 M HN 0.920 nan 8.290 nan 0.000 0.445 62 Y N 1.416 121.729 120.300 0.022 0.000 2.689 62 Y HA 0.964 5.513 4.550 -0.002 0.000 0.333 62 Y C -0.474 175.546 175.900 0.200 0.000 1.208 62 Y CA -0.474 57.698 58.100 0.120 0.000 1.055 62 Y CB 0.982 39.527 38.460 0.142 0.000 1.304 62 Y HN 0.902 nan 8.280 nan 0.000 0.455 63 G N 0.394 109.464 108.800 0.450 0.000 2.356 63 G HA2 0.241 4.200 3.960 -0.002 0.000 0.288 63 G HA3 0.241 4.200 3.960 -0.002 0.000 0.288 63 G C -2.148 172.947 174.900 0.324 0.000 1.302 63 G CA -1.363 43.983 45.100 0.410 0.000 0.887 63 G HN 0.802 nan 8.290 nan 0.000 0.521 64 R N 0.501 121.106 120.500 0.174 0.000 2.216 64 R HA 0.317 4.656 4.340 -0.002 0.000 0.332 64 R C 0.240 176.709 176.300 0.283 0.000 1.056 64 R CA -0.584 55.579 56.100 0.105 0.000 0.901 64 R CB 0.296 30.545 30.300 -0.086 0.000 1.039 64 R HN 0.561 nan 8.270 nan 0.000 0.456 65 W N 2.549 123.976 121.300 0.212 0.000 1.763 65 W HA 0.170 4.829 4.660 -0.001 0.000 0.619 65 W C -0.264 176.319 176.519 0.106 0.000 1.755 65 W CA 0.066 57.513 57.345 0.169 0.000 1.933 65 W CB 0.744 30.263 29.460 0.099 0.000 3.002 65 W HN 0.316 nan 8.180 nan 0.000 0.782 66 Q N 2.034 122.151 119.800 0.529 0.000 2.275 66 Q HA 0.151 4.490 4.340 -0.002 0.000 0.266 66 Q C -1.789 174.374 176.000 0.271 0.000 1.002 66 Q CA -0.286 55.691 55.803 0.290 0.000 0.761 66 Q CB 1.433 30.286 28.738 0.191 0.000 1.255 66 Q HN 0.412 nan 8.270 nan 0.000 0.446 67 D N 2.271 122.769 120.400 0.163 0.000 2.500 67 D HA 0.448 5.087 4.640 -0.002 0.000 0.219 67 D C 1.021 177.392 176.300 0.118 0.000 1.137 67 D CA 0.067 54.139 54.000 0.121 0.000 0.946 67 D CB 0.635 41.482 40.800 0.079 0.000 1.022 67 D HN 0.825 nan 8.370 nan 0.000 0.518 68 G N 1.963 110.849 108.800 0.144 0.000 2.179 68 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 68 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 68 G C 0.359 175.333 174.900 0.124 0.000 0.977 68 G CA -0.385 44.788 45.100 0.120 0.000 0.641 68 G HN 0.551 nan 8.290 nan 0.000 0.533 69 R N -0.274 120.325 120.500 0.166 0.000 2.490 69 R HA 0.469 4.808 4.340 -0.002 0.000 0.280 69 R C 0.063 176.527 176.300 0.272 0.000 1.077 69 R CA -0.291 55.891 56.100 0.137 0.000 1.065 69 R CB 1.341 31.588 30.300 -0.089 0.000 1.003 69 R HN 0.085 nan 8.270 nan 0.000 0.470 70 V N 3.456 123.481 119.914 0.185 0.000 2.370 70 V HA 0.256 4.375 4.120 -0.002 0.000 0.279 70 V C -0.708 175.518 176.094 0.220 0.000 1.029 70 V CA -0.596 61.801 62.300 0.161 0.000 0.870 70 V CB 0.713 32.513 31.823 -0.039 0.000 0.984 70 V HN 0.642 nan 8.190 nan 0.000 0.451 71 W N 4.178 125.607 121.300 0.215 0.000 2.666 71 W HA 0.654 5.314 4.660 0.000 0.000 0.334 71 W C -0.453 176.170 176.519 0.173 0.000 1.051 71 W CA -0.847 56.617 57.345 0.199 0.000 1.224 71 W CB 1.751 31.300 29.460 0.149 0.000 1.405 71 W HN 0.371 nan 8.180 nan 0.000 0.513 72 L N 4.067 125.474 121.223 0.307 0.000 2.268 72 L HA 0.291 4.630 4.340 -0.002 0.000 0.289 72 L C 0.551 177.545 176.870 0.206 0.000 1.064 72 L CA 0.557 55.519 54.840 0.202 0.000 0.824 72 L CB 0.203 42.255 42.059 -0.012 0.000 1.202 72 L HN 0.467 nan 8.230 nan 0.000 0.433 73 D N 4.285 124.795 120.400 0.183 0.000 2.262 73 D HA 0.114 4.752 4.640 -0.002 0.000 0.212 73 D C 0.206 176.536 176.300 0.050 0.000 0.964 73 D CA 0.763 54.811 54.000 0.079 0.000 0.875 73 D CB 0.503 41.271 40.800 -0.054 0.000 0.996 73 D HN 0.483 nan 8.370 nan 0.000 0.497 74 R N -0.477 120.065 120.500 0.071 0.000 2.651 74 R HA 0.499 4.837 4.340 -0.002 0.000 0.278 74 R C -1.617 174.789 176.300 0.176 0.000 1.010 74 R CA -0.658 55.508 56.100 0.111 0.000 0.896 74 R CB 2.374 32.750 30.300 0.126 0.000 1.211 74 R HN -0.116 nan 8.270 nan 0.000 0.456 75 F N 3.541 123.517 119.950 0.043 0.000 2.722 75 F HA 0.466 4.993 4.527 -0.000 0.000 0.336 75 F C -1.975 173.871 175.800 0.077 0.000 1.216 75 F CA -0.462 57.563 58.000 0.043 0.000 1.065 75 F CB 1.163 40.203 39.000 0.066 0.000 1.325 75 F HN 0.281 nan 8.300 nan 0.000 0.524 76 L N 6.802 127.782 121.223 -0.405 0.000 2.431 76 L HA 0.607 4.946 4.340 -0.002 0.000 0.266 76 L C -1.298 175.346 176.870 -0.377 0.000 0.978 76 L CA -0.945 53.750 54.840 -0.240 0.000 0.822 76 L CB 2.321 44.347 42.059 -0.055 0.000 1.310 76 L HN 0.379 nan 8.230 nan 0.000 0.409 77 I N 1.846 122.281 120.570 -0.226 0.000 2.378 77 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 77 I C 0.052 176.135 176.117 -0.057 0.000 0.992 77 I CA -0.372 60.843 61.300 -0.143 0.000 1.154 77 I CB 1.660 39.637 38.000 -0.037 0.000 1.315 77 I HN 0.619 nan 8.210 nan 0.000 0.448 78 D N 4.382 124.777 120.400 -0.008 0.000 2.525 78 D HA -0.136 4.503 4.640 -0.002 0.000 0.235 78 D C 0.899 177.192 176.300 -0.010 0.000 1.137 78 D CA 0.425 54.435 54.000 0.017 0.000 0.868 78 D CB 1.319 42.214 40.800 0.159 0.000 1.180 78 D HN 0.534 nan 8.370 nan 0.000 0.465 79 Q N 3.797 123.535 119.800 -0.102 0.000 2.291 79 Q HA -0.151 4.188 4.340 -0.002 0.000 0.206 79 Q C 1.767 177.659 176.000 -0.179 0.000 0.976 79 Q CA 1.429 57.161 55.803 -0.119 0.000 0.875 79 Q CB 0.096 28.750 28.738 -0.140 0.000 0.927 79 Q HN 0.479 nan 8.270 nan 0.000 0.450 80 R N -1.290 118.996 120.500 -0.356 0.000 2.189 80 R HA -0.068 4.270 4.340 -0.002 0.000 0.223 80 R C 0.445 176.348 176.300 -0.662 0.000 1.092 80 R CA 1.058 56.783 56.100 -0.625 0.000 0.989 80 R CB 0.073 29.766 30.300 -1.012 0.000 0.876 80 R HN 0.270 nan 8.270 nan 0.000 0.457 81 F N -0.083 119.880 119.950 0.023 0.000 2.724 81 F HA 0.261 4.787 4.527 -0.002 0.000 0.310 81 F C 0.419 176.315 175.800 0.161 0.000 1.107 81 F CA -0.563 57.509 58.000 0.121 0.000 1.218 81 F CB 0.169 39.213 39.000 0.073 0.000 1.042 81 F HN -0.201 nan 8.300 nan 0.000 0.540 82 Q N 0.165 120.065 119.800 0.168 0.000 2.354 82 Q HA 0.448 4.787 4.340 -0.002 0.000 0.244 82 Q C 1.219 177.270 176.000 0.084 0.000 0.969 82 Q CA 0.519 56.394 55.803 0.120 0.000 0.885 82 Q CB 0.996 29.762 28.738 0.048 0.000 1.241 82 Q HN 0.490 nan 8.270 nan 0.000 0.461 83 G N 1.348 110.185 108.800 0.061 0.000 2.143 83 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.248 83 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.248 83 G C 0.205 175.109 174.900 0.007 0.000 0.991 83 G CA 0.379 45.495 45.100 0.026 0.000 0.689 83 G HN 0.641 nan 8.290 nan 0.000 0.522 84 Q N -1.394 118.406 119.800 -0.000 0.000 2.086 84 Q HA 0.468 4.807 4.340 -0.002 0.000 0.220 84 Q C 1.584 177.449 176.000 -0.224 0.000 0.792 84 Q CA 0.473 56.218 55.803 -0.097 0.000 1.062 84 Q CB 1.149 29.835 28.738 -0.086 0.000 1.198 84 Q HN 1.431 nan 8.270 nan 0.000 0.466 85 G N 0.024 108.754 108.800 -0.115 0.000 2.176 85 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.253 85 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.253 85 G C 0.415 175.280 174.900 -0.057 0.000 0.979 85 G CA 0.384 45.421 45.100 -0.105 0.000 0.641 85 G HN 0.357 nan 8.290 nan 0.000 0.530 86 Y N 0.775 121.097 120.300 0.037 0.000 2.200 86 Y HA 0.112 4.661 4.550 -0.002 0.000 0.290 86 Y C 2.979 178.931 175.900 0.085 0.000 1.137 86 Y CA 1.969 60.092 58.100 0.038 0.000 1.163 86 Y CB -0.829 37.641 38.460 0.016 0.000 0.988 86 Y HN 0.258 nan 8.280 nan 0.000 0.518 87 G N -0.262 108.706 108.800 0.280 0.000 2.446 87 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.217 87 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.217 87 G C 1.785 176.841 174.900 0.260 0.000 1.168 87 G CA 1.197 46.506 45.100 0.349 0.000 0.771 87 G HN 0.331 nan 8.290 nan 0.000 0.551 88 K N 0.493 120.961 120.400 0.114 0.000 2.025 88 K HA 0.077 4.395 4.320 -0.002 0.000 0.207 88 K C 2.845 179.468 176.600 0.038 0.000 1.049 88 K CA 1.186 57.492 56.287 0.032 0.000 0.933 88 K CB -0.308 32.190 32.500 -0.004 0.000 0.714 88 K HN 0.207 nan 8.250 nan 0.000 0.438 89 A N 1.064 123.925 122.820 0.070 0.000 1.902 89 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 89 A C 2.308 179.946 177.584 0.090 0.000 1.181 89 A CA 1.896 53.971 52.037 0.064 0.000 0.623 89 A CB -0.742 18.303 19.000 0.076 0.000 0.818 89 A HN 0.483 nan 8.150 nan 0.000 0.443 90 A N -1.401 121.522 122.820 0.172 0.000 1.898 90 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 90 A C 2.369 180.064 177.584 0.186 0.000 1.181 90 A CA 1.542 53.700 52.037 0.201 0.000 0.620 90 A CB -1.323 17.834 19.000 0.262 0.000 0.819 90 A HN 0.703 nan 8.150 nan 0.000 0.442 91 C N -0.627 118.758 119.300 0.141 0.000 2.446 91 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 91 C C 2.805 177.704 174.990 -0.151 0.000 1.275 91 C CA 1.355 60.272 59.018 -0.170 0.000 1.727 91 C CB -1.252 26.233 27.740 -0.425 0.000 2.010 91 C HN 0.686 nan 8.230 nan 0.000 0.486 92 R N 0.054 120.486 120.500 -0.114 0.000 2.083 92 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 92 R C 2.218 178.430 176.300 -0.145 0.000 1.137 92 R CA 1.828 57.827 56.100 -0.169 0.000 0.951 92 R CB -0.431 29.797 30.300 -0.121 0.000 0.851 92 R HN 0.554 nan 8.270 nan 0.000 0.434 93 L N 0.587 121.769 121.223 -0.068 0.000 2.046 93 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 93 L C 2.477 179.304 176.870 -0.071 0.000 1.077 93 L CA 0.659 55.469 54.840 -0.051 0.000 0.747 93 L CB -0.445 41.611 42.059 -0.005 0.000 0.896 93 L HN 0.274 nan 8.230 nan 0.000 0.432 94 L N -0.417 120.764 121.223 -0.071 0.000 2.046 94 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 94 L C 2.455 179.239 176.870 -0.144 0.000 1.077 94 L CA 1.766 56.535 54.840 -0.117 0.000 0.747 94 L CB -0.367 41.639 42.059 -0.089 0.000 0.896 94 L HN 0.165 nan 8.230 nan 0.000 0.432 95 M N -1.578 117.915 119.600 -0.179 0.000 2.082 95 M HA -0.261 4.218 4.480 -0.002 0.000 0.258 95 M C 2.032 178.262 176.300 -0.116 0.000 1.069 95 M CA 1.613 56.776 55.300 -0.227 0.000 1.102 95 M CB -0.514 31.733 32.600 -0.588 0.000 1.336 95 M HN 0.238 nan 8.290 nan 0.000 0.404 96 L N 0.267 121.412 121.223 -0.130 0.000 2.093 96 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 96 L C 2.237 179.091 176.870 -0.027 0.000 1.085 96 L CA 1.821 56.626 54.840 -0.058 0.000 0.755 96 L CB -0.887 41.130 42.059 -0.070 0.000 0.904 96 L HN 0.225 nan 8.230 nan 0.000 0.435 97 K N -0.732 119.640 120.400 -0.046 0.000 2.097 97 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 97 K C 2.084 178.680 176.600 -0.007 0.000 1.049 97 K CA 1.113 57.376 56.287 -0.039 0.000 0.933 97 K CB -0.264 32.193 32.500 -0.072 0.000 0.717 97 K HN 0.263 nan 8.250 nan 0.000 0.442 98 L N 0.907 122.139 121.223 0.016 0.000 2.056 98 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 98 L C 2.358 179.368 176.870 0.233 0.000 1.078 98 L CA 0.938 55.869 54.840 0.152 0.000 0.749 98 L CB -0.468 41.677 42.059 0.144 0.000 0.901 98 L HN 0.243 nan 8.230 nan 0.000 0.433 99 I N -3.239 117.429 120.570 0.163 0.000 2.928 99 I HA -0.130 4.039 4.170 -0.002 0.000 0.266 99 I C 2.246 178.418 176.117 0.091 0.000 1.234 99 I CA 0.992 62.379 61.300 0.146 0.000 1.483 99 I CB -0.395 37.669 38.000 0.106 0.000 1.097 99 I HN 0.269 nan 8.210 nan 0.000 0.455 100 E N 2.306 122.537 120.200 0.052 0.000 2.046 100 E HA -0.254 4.094 4.350 -0.002 0.000 0.190 100 E C 2.245 178.840 176.600 -0.009 0.000 0.982 100 E CA 1.092 57.502 56.400 0.017 0.000 0.800 100 E CB 0.033 29.732 29.700 -0.002 0.000 0.756 100 E HN 0.526 nan 8.360 nan 0.000 0.449 101 K N -0.870 119.501 120.400 -0.049 0.000 2.026 101 K HA -0.106 4.212 4.320 -0.002 0.000 0.208 101 K C -0.048 176.372 176.600 -0.300 0.000 1.048 101 K CA 0.953 57.106 56.287 -0.224 0.000 0.929 101 K CB 0.006 32.279 32.500 -0.379 0.000 0.713 101 K HN 0.029 nan 8.250 nan 0.000 0.439 102 Y N 0.423 120.767 120.300 0.074 0.000 2.453 102 Y HA 0.122 4.670 4.550 -0.002 0.000 0.326 102 Y C 1.247 177.185 175.900 0.064 0.000 1.186 102 Y CA -0.898 57.251 58.100 0.082 0.000 1.200 102 Y CB 1.292 39.817 38.460 0.109 0.000 1.247 102 Y HN -0.044 nan 8.280 nan 0.000 0.482 103 Q N 0.065 120.001 119.800 0.227 0.000 2.167 103 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 103 Q C 0.913 176.984 176.000 0.119 0.000 0.970 103 Q CA 0.812 56.695 55.803 0.133 0.000 0.855 103 Q CB -0.529 28.273 28.738 0.107 0.000 0.911 103 Q HN 0.737 nan 8.270 nan 0.000 0.438 104 T N 0.672 115.314 114.554 0.146 0.000 2.855 104 T HA -0.008 4.341 4.350 -0.002 0.000 0.322 104 T C 0.571 175.307 174.700 0.061 0.000 1.088 104 T CA 0.224 62.380 62.100 0.093 0.000 1.104 104 T CB 0.197 69.126 68.868 0.102 0.000 0.996 104 T HN 0.241 nan 8.240 nan 0.000 0.549 105 N N 1.283 119.976 118.700 -0.011 0.000 2.200 105 N HA 0.222 4.961 4.740 -0.002 0.000 0.224 105 N C -0.734 174.640 175.510 -0.227 0.000 1.179 105 N CA -0.186 52.811 53.050 -0.088 0.000 0.877 105 N CB 0.521 38.938 38.487 -0.116 0.000 1.072 105 N HN 0.427 nan 8.380 nan 0.000 0.519 106 K N 0.796 121.106 120.400 -0.150 0.000 2.259 106 K HA 0.531 4.850 4.320 -0.002 0.000 0.252 106 K C -1.074 175.422 176.600 -0.172 0.000 0.936 106 K CA -0.510 55.618 56.287 -0.265 0.000 0.810 106 K CB 2.367 34.708 32.500 -0.265 0.000 1.143 106 K HN -0.112 nan 8.250 nan 0.000 0.427 107 L N 2.542 123.613 121.223 -0.254 0.000 2.370 107 L HA 0.573 4.912 4.340 -0.002 0.000 0.266 107 L C -1.167 175.477 176.870 -0.376 0.000 1.002 107 L CA -1.106 53.661 54.840 -0.121 0.000 0.818 107 L CB 1.212 43.343 42.059 0.119 0.000 1.325 107 L HN 0.561 nan 8.230 nan 0.000 0.418 108 Y N 2.238 122.386 120.300 -0.254 0.000 2.536 108 Y HA 0.751 5.301 4.550 -0.001 0.000 0.347 108 Y C -0.354 175.208 175.900 -0.563 0.000 1.000 108 Y CA -0.950 56.785 58.100 -0.610 0.000 1.051 108 Y CB 2.206 39.725 38.460 -1.569 0.000 1.259 108 Y HN 0.365 nan 8.280 nan 0.000 0.468 109 L N -0.583 120.438 121.223 -0.336 0.000 2.600 109 L HA 0.970 5.308 4.340 -0.002 0.000 0.257 109 L C -0.796 176.095 176.870 0.036 0.000 1.048 109 L CA -0.968 53.794 54.840 -0.130 0.000 0.869 109 L CB 1.879 43.625 42.059 -0.522 0.000 1.482 109 L HN 0.470 nan 8.230 nan 0.000 0.408 110 S N -0.287 115.527 115.700 0.189 0.000 2.570 110 S HA 0.996 5.465 4.470 -0.002 0.000 0.286 110 S C -0.554 174.122 174.600 0.128 0.000 1.099 110 S CA -0.114 58.196 58.200 0.183 0.000 0.913 110 S CB 1.803 65.164 63.200 0.269 0.000 1.085 110 S HN 1.883 nan 8.310 nan 0.000 0.480 111 V N -0.705 119.315 119.914 0.176 0.000 3.007 111 V HA 0.692 4.811 4.120 -0.002 0.000 0.311 111 V C -1.026 175.204 176.094 0.227 0.000 1.120 111 V CA -1.147 61.280 62.300 0.212 0.000 0.980 111 V CB 1.099 33.066 31.823 0.241 0.000 1.033 111 V HN 0.986 nan 8.190 nan 0.000 0.429 112 Y N 1.094 121.465 120.300 0.118 0.000 2.301 112 Y HA 0.354 4.903 4.550 -0.002 0.000 0.328 112 Y C 1.308 177.267 175.900 0.097 0.000 1.242 112 Y CA 0.297 58.452 58.100 0.091 0.000 1.323 112 Y CB 1.513 40.015 38.460 0.070 0.000 1.266 112 Y HN 0.882 nan 8.280 nan 0.000 0.527 113 D N 0.577 120.748 120.400 -0.381 0.000 2.219 113 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 113 D C 1.920 178.237 176.300 0.029 0.000 0.970 113 D CA 1.893 55.793 54.000 -0.167 0.000 0.851 113 D CB -0.051 40.573 40.800 -0.293 0.000 0.943 113 D HN 0.736 nan 8.370 nan 0.000 0.488 114 T N -2.678 111.992 114.554 0.195 0.000 3.113 114 T HA -0.032 4.317 4.350 -0.002 0.000 0.256 114 T C 0.854 175.659 174.700 0.175 0.000 1.131 114 T CA -0.172 62.052 62.100 0.207 0.000 1.074 114 T CB -0.456 68.578 68.868 0.276 0.000 0.944 114 T HN -0.009 nan 8.240 nan 0.000 0.516 115 N N 1.355 120.176 118.700 0.203 0.000 2.739 115 N HA 0.178 4.917 4.740 -0.002 0.000 0.266 115 N C 0.682 176.254 175.510 0.102 0.000 1.168 115 N CA -0.397 52.741 53.050 0.147 0.000 1.055 115 N CB 0.247 38.840 38.487 0.176 0.000 1.393 115 N HN 0.213 nan 8.380 nan 0.000 0.514 116 S N 0.361 116.105 115.700 0.073 0.000 2.371 116 S HA -0.094 4.374 4.470 -0.002 0.000 0.224 116 S C 1.906 176.514 174.600 0.012 0.000 1.029 116 S CA 0.514 58.745 58.200 0.053 0.000 0.978 116 S CB 0.074 63.301 63.200 0.045 0.000 0.833 116 S HN 0.477 nan 8.310 nan 0.000 0.466 117 S N 1.888 117.583 115.700 -0.008 0.000 2.359 117 S HA -0.072 4.396 4.470 -0.002 0.000 0.224 117 S C 2.305 176.821 174.600 -0.139 0.000 1.035 117 S CA 1.109 59.277 58.200 -0.053 0.000 1.018 117 S CB -0.548 62.628 63.200 -0.040 0.000 0.876 117 S HN 0.608 nan 8.310 nan 0.000 0.448 118 A N 1.423 124.153 122.820 -0.150 0.000 1.858 118 A HA -0.062 4.256 4.320 -0.002 0.000 0.216 118 A C 2.078 179.428 177.584 -0.389 0.000 1.190 118 A CA 1.365 53.179 52.037 -0.371 0.000 0.617 118 A CB -0.826 18.107 19.000 -0.112 0.000 0.827 118 A HN 0.472 nan 8.150 nan 0.000 0.443 119 I N -0.834 119.695 120.570 -0.068 0.000 2.151 119 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 119 I C 2.806 178.891 176.117 -0.054 0.000 1.080 119 I CA 1.718 63.026 61.300 0.013 0.000 1.339 119 I CB -0.348 37.734 38.000 0.138 0.000 1.039 119 I HN 0.284 nan 8.210 nan 0.000 0.409 120 R N 0.251 120.711 120.500 -0.067 0.000 2.096 120 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 120 R C 2.385 178.621 176.300 -0.107 0.000 1.127 120 R CA 1.358 57.423 56.100 -0.059 0.000 0.968 120 R CB -0.384 29.891 30.300 -0.042 0.000 0.861 120 R HN 0.362 nan 8.270 nan 0.000 0.440 121 L N -0.287 120.799 121.223 -0.228 0.000 2.027 121 L HA -0.189 4.150 4.340 -0.002 0.000 0.206 121 L C 1.812 178.565 176.870 -0.196 0.000 1.074 121 L CA 1.404 56.084 54.840 -0.267 0.000 0.745 121 L CB -0.212 41.593 42.059 -0.423 0.000 0.898 121 L HN 0.119 nan 8.230 nan 0.000 0.433 122 Y N 0.088 120.312 120.300 -0.128 0.000 2.242 122 Y HA -0.213 4.335 4.550 -0.003 0.000 0.291 122 Y C 2.714 178.619 175.900 0.008 0.000 1.137 122 Y CA 1.035 59.052 58.100 -0.139 0.000 1.181 122 Y CB -0.875 37.349 38.460 -0.394 0.000 0.989 122 Y HN 0.309 nan 8.280 nan 0.000 0.527 123 Q N -0.302 119.551 119.800 0.088 0.000 2.084 123 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 123 Q C 2.371 178.401 176.000 0.049 0.000 0.978 123 Q CA 1.477 57.314 55.803 0.057 0.000 0.844 123 Q CB -0.246 28.503 28.738 0.019 0.000 0.898 123 Q HN 0.455 nan 8.270 nan 0.000 0.426 124 Q N 0.705 120.516 119.800 0.018 0.000 2.170 124 Q HA -0.153 4.185 4.340 -0.002 0.000 0.203 124 Q C 1.744 177.744 176.000 -0.001 0.000 0.976 124 Q CA 1.087 56.892 55.803 0.003 0.000 0.858 124 Q CB 0.046 28.773 28.738 -0.019 0.000 0.907 124 Q HN 0.431 nan 8.270 nan 0.000 0.433 125 L N -1.289 119.937 121.223 0.004 0.000 2.554 125 L HA 0.095 4.433 4.340 -0.002 0.000 0.226 125 L C 1.356 178.147 176.870 -0.131 0.000 1.137 125 L CA 0.674 55.471 54.840 -0.072 0.000 0.863 125 L CB 0.176 42.191 42.059 -0.075 0.000 0.985 125 L HN 0.466 nan 8.230 nan 0.000 0.451 126 G N -1.046 107.761 108.800 0.011 0.000 2.192 126 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.193 126 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.193 126 G C 0.147 175.127 174.900 0.133 0.000 0.999 126 G CA -0.719 44.443 45.100 0.102 0.000 0.659 126 G HN 0.088 nan 8.290 nan 0.000 0.503 127 F N 1.094 121.052 119.950 0.015 0.000 2.563 127 F HA 0.452 4.978 4.527 -0.002 0.000 0.363 127 F C 1.112 176.853 175.800 -0.098 0.000 1.123 127 F CA 0.610 58.584 58.000 -0.043 0.000 1.307 127 F CB 1.280 40.184 39.000 -0.159 0.000 1.115 127 F HN 0.342 nan 8.300 nan 0.000 0.592 128 V N 0.592 120.539 119.914 0.054 0.000 2.876 128 V HA 0.528 4.647 4.120 -0.002 0.000 0.312 128 V C -0.616 175.444 176.094 -0.056 0.000 1.085 128 V CA -1.509 60.775 62.300 -0.027 0.000 0.945 128 V CB 1.440 33.278 31.823 0.026 0.000 1.017 128 V HN 0.446 nan 8.190 nan 0.000 0.428 129 F N 3.942 123.938 119.950 0.077 0.000 2.608 129 F HA 0.259 4.783 4.527 -0.004 0.000 0.380 129 F C 1.523 177.350 175.800 0.045 0.000 1.083 129 F CA 0.290 58.325 58.000 0.059 0.000 1.266 129 F CB 0.500 39.527 39.000 0.046 0.000 1.076 129 F HN 0.875 nan 8.300 nan 0.000 0.574 130 N N 1.246 120.091 118.700 0.241 0.000 2.204 130 N HA 0.159 4.898 4.740 -0.002 0.000 0.219 130 N C 1.159 176.747 175.510 0.130 0.000 1.151 130 N CA 0.400 53.538 53.050 0.147 0.000 0.867 130 N CB 0.499 39.060 38.487 0.123 0.000 1.043 130 N HN 0.795 nan 8.380 nan 0.000 0.516 131 G N -0.093 108.791 108.800 0.139 0.000 2.184 131 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.264 131 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.264 131 G C -0.421 174.524 174.900 0.076 0.000 0.975 131 G CA 0.441 45.590 45.100 0.082 0.000 0.642 131 G HN 0.545 nan 8.290 nan 0.000 0.536 132 E N -0.560 119.705 120.200 0.108 0.000 2.227 132 E HA 0.715 5.064 4.350 -0.002 0.000 0.268 132 E C -0.043 176.617 176.600 0.100 0.000 0.990 132 E CA -0.803 55.655 56.400 0.098 0.000 0.856 132 E CB 1.577 31.348 29.700 0.118 0.000 1.159 132 E HN 0.235 nan 8.360 nan 0.000 0.401 133 L N 1.660 122.928 121.223 0.075 0.000 2.329 133 L HA 0.332 4.671 4.340 -0.002 0.000 0.279 133 L C 0.056 176.968 176.870 0.069 0.000 1.014 133 L CA -0.883 53.996 54.840 0.065 0.000 0.814 133 L CB 1.405 43.482 42.059 0.031 0.000 1.257 133 L HN 0.497 nan 8.230 nan 0.000 0.424 134 D N 0.284 120.729 120.400 0.075 0.000 2.398 134 D HA 0.055 4.694 4.640 -0.002 0.000 0.247 134 D C 1.205 177.493 176.300 -0.021 0.000 1.227 134 D CA 0.007 54.021 54.000 0.024 0.000 0.980 134 D CB 1.584 42.394 40.800 0.016 0.000 1.106 134 D HN 0.683 nan 8.370 nan 0.000 0.493 135 T N -1.276 113.230 114.554 -0.080 0.000 3.007 135 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 135 T C 0.988 175.677 174.700 -0.018 0.000 1.107 135 T CA 0.896 62.967 62.100 -0.048 0.000 1.118 135 T CB -0.279 68.551 68.868 -0.063 0.000 0.889 135 T HN 0.417 nan 8.240 nan 0.000 0.506 136 N N 0.958 119.646 118.700 -0.019 0.000 2.314 136 N HA 0.296 5.035 4.740 -0.002 0.000 0.200 136 N C 1.458 176.995 175.510 0.045 0.000 1.135 136 N CA 0.299 53.361 53.050 0.019 0.000 0.835 136 N CB -0.323 38.175 38.487 0.018 0.000 0.989 136 N HN 0.558 nan 8.380 nan 0.000 0.478 137 G N -0.509 108.309 108.800 0.030 0.000 2.179 137 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 137 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 137 G C -0.305 174.608 174.900 0.022 0.000 0.977 137 G CA 0.169 45.285 45.100 0.026 0.000 0.641 137 G HN 0.497 nan 8.290 nan 0.000 0.533 138 E N 0.568 120.800 120.200 0.053 0.000 2.383 138 E HA 0.352 4.700 4.350 -0.002 0.000 0.264 138 E C 0.642 177.295 176.600 0.088 0.000 1.050 138 E CA -0.523 55.919 56.400 0.070 0.000 0.896 138 E CB 0.605 30.380 29.700 0.125 0.000 0.982 138 E HN 0.342 nan 8.360 nan 0.000 0.424 139 R N 1.220 121.778 120.500 0.096 0.000 2.442 139 R HA 0.131 4.470 4.340 -0.002 0.000 0.291 139 R C -0.449 176.022 176.300 0.284 0.000 1.069 139 R CA -0.329 55.865 56.100 0.156 0.000 1.022 139 R CB 0.547 30.893 30.300 0.077 0.000 0.976 139 R HN 0.238 nan 8.270 nan 0.000 0.443 140 V N 5.476 125.552 119.914 0.270 0.000 2.546 140 V HA 0.236 4.355 4.120 -0.002 0.000 0.284 140 V C 0.562 176.794 176.094 0.230 0.000 1.050 140 V CA -0.051 62.396 62.300 0.246 0.000 0.981 140 V CB 1.253 33.219 31.823 0.238 0.000 0.990 140 V HN 0.684 nan 8.190 nan 0.000 0.474 141 M N 3.900 123.537 119.600 0.061 0.000 2.598 141 M HA 0.617 5.096 4.480 -0.002 0.000 0.317 141 M C -0.547 175.781 176.300 0.047 0.000 1.179 141 M CA -0.468 54.812 55.300 -0.033 0.000 0.936 141 M CB 2.360 34.810 32.600 -0.250 0.000 1.713 141 M HN 0.655 nan 8.290 nan 0.000 0.460 142 E N 1.013 121.242 120.200 0.048 0.000 2.275 142 E HA 0.338 4.687 4.350 -0.002 0.000 0.270 142 E C -2.233 174.233 176.600 -0.224 0.000 0.882 142 E CA -0.538 55.735 56.400 -0.212 0.000 0.758 142 E CB 2.202 31.698 29.700 -0.340 0.000 1.195 142 E HN 0.631 nan 8.360 nan 0.000 0.419 143 W N 4.170 125.010 121.300 -0.767 0.000 2.376 143 W HA 0.421 5.078 4.660 -0.004 0.000 0.312 143 W C -1.156 175.046 176.519 -0.528 0.000 1.060 143 W CA -0.402 56.443 57.345 -0.832 0.000 1.221 143 W CB 1.580 30.198 29.460 -1.405 0.000 1.281 143 W HN 0.268 nan 8.180 nan 0.000 0.456 144 T N 5.672 119.761 114.554 -0.774 0.000 2.758 144 T HA 0.081 4.429 4.350 -0.002 0.000 0.285 144 T C -1.005 173.083 174.700 -1.021 0.000 0.981 144 T CA -0.225 61.431 62.100 -0.741 0.000 0.965 144 T CB 0.340 68.954 68.868 -0.423 0.000 0.927 144 T HN 0.293 nan 8.240 nan 0.000 0.448 145 H N 3.091 121.444 119.070 -1.196 0.000 2.723 145 H HA 0.426 4.981 4.556 -0.001 0.000 0.294 145 H C 0.202 175.233 175.328 -0.496 0.000 1.079 145 H CA -0.169 55.266 56.048 -1.021 0.000 1.411 145 H CB 0.481 29.640 29.762 -1.006 0.000 1.439 145 H HN 0.462 nan 8.280 nan 0.000 0.474 146 Q N 0.000 119.370 119.800 -0.717 0.000 2.315 146 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 146 Q CA 0.000 55.475 55.803 -0.547 0.000 1.022 146 Q CB 0.000 28.548 28.738 -0.317 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481