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 1r22_1_A DATA FIRST_RESID 25 DATA SEQUENCE LQAIAPEVAQ SLAEFFAVLA DPNRLRLLSL LARSELSVGD LAQAIGVSES DATA SEQUENCE AVSHQLRSLR NLRLVSYRXX XXHVYYQLQD HHIVALYQNA LDHLQES 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.871 176.870 0.001 0.000 1.165 25 L CA 0.000 54.841 54.840 0.001 0.000 0.813 25 L CB 0.000 42.060 42.059 0.001 0.000 0.961 26 Q N 0.682 120.483 119.800 0.001 0.000 2.282 26 Q HA 0.768 5.108 4.340 -0.000 0.000 0.260 26 Q C -0.550 175.451 176.000 0.002 0.000 0.964 26 Q CA -0.720 55.084 55.803 0.001 0.000 0.880 26 Q CB 2.364 31.103 28.738 0.001 0.000 1.286 26 Q HN 0.673 nan 8.270 nan 0.000 0.445 27 A N 2.594 125.416 122.820 0.003 0.000 2.351 27 A HA 0.408 4.728 4.320 -0.000 0.000 0.257 27 A C 0.361 177.948 177.584 0.005 0.000 1.087 27 A CA -0.578 51.462 52.037 0.005 0.000 0.798 27 A CB -0.022 18.983 19.000 0.007 0.000 1.033 27 A HN 0.836 nan 8.150 nan 0.000 0.488 28 I N -0.379 120.195 120.570 0.006 0.000 2.872 28 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 28 I C 0.764 176.884 176.117 0.005 0.000 1.216 28 I CA -0.330 60.972 61.300 0.004 0.000 1.424 28 I CB 0.177 38.180 38.000 0.004 0.000 1.351 28 I HN 0.747 nan 8.210 nan 0.000 0.592 29 A N 5.716 128.537 122.820 0.001 0.000 2.561 29 A HA 0.200 4.520 4.320 -0.000 0.000 0.234 29 A C -1.164 176.423 177.584 0.006 0.000 1.055 29 A CA -0.744 51.295 52.037 0.002 0.000 0.756 29 A CB -0.616 18.383 19.000 -0.002 0.000 0.986 29 A HN 0.796 nan 8.150 nan 0.000 0.505 30 P HA -0.256 nan 4.420 nan 0.000 0.216 30 P C 1.009 178.316 177.300 0.012 0.000 1.154 30 P CA 2.150 65.257 63.100 0.011 0.000 0.865 30 P CB 0.021 31.727 31.700 0.010 0.000 0.789 31 E N -0.853 119.351 120.200 0.007 0.000 2.110 31 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 31 E C 1.900 178.501 176.600 0.002 0.000 0.988 31 E CA 0.963 57.366 56.400 0.005 0.000 0.804 31 E CB -1.303 28.397 29.700 0.000 0.000 0.745 31 E HN 0.025 nan 8.360 nan 0.000 0.458 32 V N 1.619 121.532 119.914 -0.003 0.000 2.343 32 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 32 V C 2.486 178.582 176.094 0.003 0.000 1.051 32 V CA 1.869 64.162 62.300 -0.011 0.000 1.036 32 V CB -0.766 31.047 31.823 -0.016 0.000 0.654 32 V HN 0.469 nan 8.190 nan 0.000 0.451 33 A N -0.521 122.310 122.820 0.018 0.000 1.902 33 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 33 A C 2.171 179.786 177.584 0.051 0.000 1.181 33 A CA 2.127 54.188 52.037 0.040 0.000 0.623 33 A CB -0.516 18.508 19.000 0.039 0.000 0.818 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 Q N 0.355 120.177 119.800 0.036 0.000 2.119 34 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 34 Q C 2.111 178.137 176.000 0.044 0.000 0.972 34 Q CA 2.143 57.970 55.803 0.041 0.000 0.847 34 Q CB -0.442 28.314 28.738 0.029 0.000 0.903 34 Q HN 0.575 nan 8.270 nan 0.000 0.433 35 S N 0.090 115.806 115.700 0.026 0.000 2.387 35 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 35 S C 1.626 176.243 174.600 0.027 0.000 1.026 35 S CA 0.867 59.079 58.200 0.019 0.000 0.972 35 S CB -0.333 62.860 63.200 -0.012 0.000 0.814 35 S HN 0.358 nan 8.310 nan 0.000 0.477 36 L N 2.140 123.372 121.223 0.014 0.000 2.083 36 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 36 L C 2.402 179.355 176.870 0.137 0.000 1.083 36 L CA 1.549 56.391 54.840 0.003 0.000 0.752 36 L CB -1.099 40.972 42.059 0.021 0.000 0.899 36 L HN 0.261 nan 8.230 nan 0.000 0.433 37 A N -0.771 122.154 122.820 0.174 0.000 1.883 37 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 37 A C 2.189 179.873 177.584 0.167 0.000 1.186 37 A CA 1.979 54.141 52.037 0.207 0.000 0.624 37 A CB -0.671 18.407 19.000 0.131 0.000 0.822 37 A HN 0.575 nan 8.150 nan 0.000 0.444 38 E N -1.694 118.575 120.200 0.115 0.000 2.153 38 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 38 E C 1.665 178.317 176.600 0.087 0.000 0.988 38 E CA 1.229 57.682 56.400 0.088 0.000 0.811 38 E CB -0.219 29.522 29.700 0.068 0.000 0.746 38 E HN 0.757 nan 8.360 nan 0.000 0.466 39 F N -0.005 119.893 119.950 -0.086 0.000 2.187 39 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 39 F C 1.594 177.293 175.800 -0.168 0.000 1.091 39 F CA 0.973 58.870 58.000 -0.171 0.000 1.308 39 F CB -0.058 38.764 39.000 -0.298 0.000 1.030 39 F HN -0.104 nan 8.300 nan 0.000 0.487 40 F N 1.038 121.022 119.950 0.057 0.000 2.126 40 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 40 F C 2.666 178.416 175.800 -0.083 0.000 1.096 40 F CA 1.102 59.077 58.000 -0.042 0.000 1.255 40 F CB -1.626 37.411 39.000 0.061 0.000 0.997 40 F HN 0.091 nan 8.300 nan 0.000 0.479 41 A N -0.144 122.753 122.820 0.127 0.000 1.903 41 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 41 A C 2.471 180.049 177.584 -0.011 0.000 1.191 41 A CA 2.199 54.267 52.037 0.051 0.000 0.638 41 A CB -1.471 17.556 19.000 0.045 0.000 0.823 41 A HN 0.258 nan 8.150 nan 0.000 0.451 42 V N -0.044 119.825 119.914 -0.074 0.000 2.490 42 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 42 V C 2.302 178.331 176.094 -0.108 0.000 1.061 42 V CA 2.097 64.334 62.300 -0.105 0.000 1.064 42 V CB -0.405 31.322 31.823 -0.161 0.000 0.670 42 V HN 0.583 nan 8.190 nan 0.000 0.461 43 L N 0.341 121.484 121.223 -0.133 0.000 2.362 43 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 43 L C 1.911 178.784 176.870 0.004 0.000 1.134 43 L CA 0.885 55.690 54.840 -0.057 0.000 0.807 43 L CB -0.534 41.510 42.059 -0.025 0.000 0.927 43 L HN 0.395 nan 8.230 nan 0.000 0.447 44 A N -0.078 122.747 122.820 0.009 0.000 2.916 44 A HA 0.115 4.435 4.320 -0.000 0.000 0.254 44 A C -0.374 177.213 177.584 0.006 0.000 1.544 44 A CA 0.088 52.134 52.037 0.015 0.000 1.224 44 A CB -0.689 18.324 19.000 0.022 0.000 1.012 44 A HN 0.308 nan 8.150 nan 0.000 0.636 45 D N -0.850 119.552 120.400 0.004 0.000 2.736 45 D HA 0.431 5.071 4.640 -0.000 0.000 0.243 45 D C -2.244 174.061 176.300 0.008 0.000 1.304 45 D CA -1.383 52.617 54.000 0.001 0.000 0.934 45 D CB 1.860 42.656 40.800 -0.007 0.000 1.382 45 D HN -0.056 nan 8.370 nan 0.000 0.571 46 P HA -0.078 nan 4.420 nan 0.000 0.218 46 P C 0.916 178.225 177.300 0.014 0.000 1.149 46 P CA 0.689 63.798 63.100 0.015 0.000 0.817 46 P CB 0.301 32.007 31.700 0.010 0.000 0.785 47 N N -0.415 118.288 118.700 0.005 0.000 2.106 47 N HA -0.065 4.674 4.740 -0.000 0.000 0.188 47 N C 1.787 177.293 175.510 -0.007 0.000 1.029 47 N CA 1.002 54.051 53.050 -0.002 0.000 0.848 47 N CB -0.543 37.940 38.487 -0.007 0.000 1.007 47 N HN 0.123 nan 8.380 nan 0.000 0.423 48 R N 0.759 121.253 120.500 -0.010 0.000 2.103 48 R HA -0.044 4.296 4.340 -0.000 0.000 0.242 48 R C 2.281 178.582 176.300 0.002 0.000 1.142 48 R CA 0.972 57.061 56.100 -0.018 0.000 0.960 48 R CB -0.465 29.820 30.300 -0.025 0.000 0.858 48 R HN 0.214 nan 8.270 nan 0.000 0.439 49 L N 0.028 121.271 121.223 0.034 0.000 2.131 49 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 49 L C 2.582 179.503 176.870 0.085 0.000 1.092 49 L CA 1.224 56.120 54.840 0.093 0.000 0.759 49 L CB -0.335 41.791 42.059 0.111 0.000 0.903 49 L HN 0.179 nan 8.230 nan 0.000 0.435 50 R N 0.011 120.536 120.500 0.041 0.000 2.066 50 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 50 R C 2.310 178.603 176.300 -0.012 0.000 1.131 50 R CA 1.221 57.336 56.100 0.024 0.000 0.955 50 R CB -0.410 29.898 30.300 0.012 0.000 0.851 50 R HN 0.314 nan 8.270 nan 0.000 0.432 51 L N 0.722 121.925 121.223 -0.033 0.000 2.012 51 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 51 L C 2.447 179.262 176.870 -0.092 0.000 1.073 51 L CA 1.376 56.178 54.840 -0.063 0.000 0.748 51 L CB -0.590 41.420 42.059 -0.081 0.000 0.891 51 L HN 0.214 nan 8.230 nan 0.000 0.431 52 L N -0.175 120.981 121.223 -0.111 0.000 2.131 52 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 52 L C 2.875 179.472 176.870 -0.456 0.000 1.092 52 L CA 1.384 56.085 54.840 -0.232 0.000 0.759 52 L CB -0.693 41.252 42.059 -0.191 0.000 0.903 52 L HN 0.429 nan 8.230 nan 0.000 0.435 53 S N 0.014 115.539 115.700 -0.292 0.000 2.399 53 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 53 S C 1.868 176.378 174.600 -0.150 0.000 1.022 53 S CA 0.901 58.968 58.200 -0.221 0.000 0.983 53 S CB -0.530 62.716 63.200 0.077 0.000 0.803 53 S HN 0.362 nan 8.310 nan 0.000 0.480 54 L N 0.772 121.931 121.223 -0.106 0.000 2.034 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 54 L C 2.579 179.410 176.870 -0.065 0.000 1.074 54 L CA 0.974 55.780 54.840 -0.057 0.000 0.748 54 L CB -0.664 41.375 42.059 -0.032 0.000 0.905 54 L HN 0.256 nan 8.230 nan 0.000 0.439 55 L N 0.020 121.195 121.223 -0.080 0.000 2.263 55 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 55 L C 2.759 179.579 176.870 -0.083 0.000 1.111 55 L CA 0.902 55.712 54.840 -0.050 0.000 0.773 55 L CB -0.861 41.181 42.059 -0.028 0.000 0.906 55 L HN 0.294 nan 8.230 nan 0.000 0.439 56 A N 1.064 123.774 122.820 -0.183 0.000 2.019 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 56 A C 2.420 179.982 177.584 -0.036 0.000 1.164 56 A CA 1.621 53.562 52.037 -0.159 0.000 0.644 56 A CB -0.418 18.399 19.000 -0.305 0.000 0.805 56 A HN 0.591 nan 8.150 nan 0.000 0.449 57 R N -1.176 119.310 120.500 -0.024 0.000 2.189 57 R HA 0.189 4.529 4.340 -0.000 0.000 0.203 57 R C 0.522 176.828 176.300 0.011 0.000 1.012 57 R CA 1.059 57.164 56.100 0.008 0.000 1.015 57 R CB -0.146 30.163 30.300 0.014 0.000 0.938 57 R HN 0.506 nan 8.270 nan 0.000 0.472 58 S N 0.248 115.954 115.700 0.010 0.000 2.611 58 S HA 0.083 4.553 4.470 -0.000 0.000 0.270 58 S C -1.453 173.171 174.600 0.040 0.000 1.131 58 S CA -0.979 57.234 58.200 0.021 0.000 0.826 58 S CB 1.229 64.442 63.200 0.020 0.000 1.095 58 S HN 0.408 nan 8.310 nan 0.000 0.461 59 E N 1.799 122.028 120.200 0.049 0.000 2.404 59 E HA 0.612 4.962 4.350 -0.000 0.000 0.261 59 E C -0.808 175.880 176.600 0.147 0.000 1.074 59 E CA -0.485 55.974 56.400 0.099 0.000 0.917 59 E CB 0.465 30.209 29.700 0.073 0.000 0.965 59 E HN 0.601 nan 8.360 nan 0.000 0.433 60 L N 1.008 122.383 121.223 0.252 0.000 2.582 60 L HA 0.477 4.817 4.340 -0.000 0.000 0.257 60 L C -0.015 177.044 176.870 0.314 0.000 0.974 60 L CA -0.706 54.290 54.840 0.259 0.000 0.851 60 L CB 1.884 44.022 42.059 0.132 0.000 1.424 60 L HN 0.858 nan 8.230 nan 0.000 0.412 61 S N 0.373 116.174 115.700 0.167 0.000 2.593 61 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 61 S C 1.256 175.860 174.600 0.007 0.000 1.334 61 S CA -0.317 57.792 58.200 -0.151 0.000 1.015 61 S CB 0.727 63.704 63.200 -0.372 0.000 0.912 61 S HN 0.419 nan 8.310 nan 0.000 0.541 62 V N 2.195 122.130 119.914 0.036 0.000 2.313 62 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 62 V C 2.497 178.585 176.094 -0.010 0.000 1.070 62 V CA 2.780 65.100 62.300 0.034 0.000 1.057 62 V CB -1.064 30.797 31.823 0.064 0.000 0.653 62 V HN 0.988 nan 8.190 nan 0.000 0.450 63 G N -1.528 107.266 108.800 -0.010 0.000 2.603 63 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 63 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 63 G C 1.152 176.045 174.900 -0.012 0.000 1.140 63 G CA 0.520 45.615 45.100 -0.008 0.000 0.800 63 G HN 0.527 nan 8.290 nan 0.000 0.533 64 D N 0.716 121.109 120.400 -0.011 0.000 2.178 64 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 64 D C 2.459 178.759 176.300 0.001 0.000 0.974 64 D CA 0.446 54.449 54.000 0.004 0.000 0.841 64 D CB 0.219 41.035 40.800 0.026 0.000 0.953 64 D HN 0.296 nan 8.370 nan 0.000 0.478 65 L N 0.918 122.137 121.223 -0.007 0.000 2.068 65 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 65 L C 2.691 179.544 176.870 -0.029 0.000 1.076 65 L CA 0.809 55.636 54.840 -0.023 0.000 0.753 65 L CB -0.368 41.659 42.059 -0.054 0.000 0.910 65 L HN -0.061 nan 8.230 nan 0.000 0.439 66 A N -0.647 122.155 122.820 -0.031 0.000 1.908 66 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 66 A C 2.233 179.807 177.584 -0.016 0.000 1.181 66 A CA 1.864 53.886 52.037 -0.026 0.000 0.627 66 A CB -0.546 18.439 19.000 -0.024 0.000 0.818 66 A HN 0.480 nan 8.150 nan 0.000 0.445 67 Q N -1.247 118.546 119.800 -0.011 0.000 2.230 67 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 67 Q C 2.180 178.177 176.000 -0.005 0.000 0.963 67 Q CA 0.888 56.687 55.803 -0.006 0.000 0.866 67 Q CB -0.194 28.543 28.738 -0.003 0.000 0.931 67 Q HN 0.688 nan 8.270 nan 0.000 0.452 68 A N 0.428 123.244 122.820 -0.006 0.000 1.898 68 A HA -0.072 4.247 4.320 -0.000 0.000 0.214 68 A C 1.697 179.278 177.584 -0.006 0.000 1.183 68 A CA 0.685 52.719 52.037 -0.004 0.000 0.622 68 A CB -0.110 18.889 19.000 -0.003 0.000 0.824 68 A HN 0.322 nan 8.150 nan 0.000 0.444 69 I N 0.060 120.623 120.570 -0.012 0.000 3.428 69 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 69 I C 1.657 177.768 176.117 -0.011 0.000 1.287 69 I CA 1.007 62.299 61.300 -0.013 0.000 1.396 69 I CB -1.728 36.259 38.000 -0.022 0.000 1.062 69 I HN 0.463 nan 8.210 nan 0.000 0.471 70 G N 2.346 111.140 108.800 -0.010 0.000 2.356 70 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.296 70 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.296 70 G C 0.401 175.294 174.900 -0.011 0.000 1.022 70 G CA 0.726 45.820 45.100 -0.009 0.000 0.961 70 G HN 0.416 nan 8.290 nan 0.000 0.510 71 V N -3.713 116.192 119.914 -0.015 0.000 3.271 71 V HA 0.985 5.105 4.120 -0.000 0.000 0.305 71 V C 0.815 176.898 176.094 -0.019 0.000 1.303 71 V CA 0.241 62.530 62.300 -0.018 0.000 1.038 71 V CB 1.181 32.991 31.823 -0.021 0.000 1.197 71 V HN 1.349 nan 8.190 nan 0.000 0.478 72 S N -1.209 114.477 115.700 -0.023 0.000 2.713 72 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 72 S C 0.689 175.274 174.600 -0.025 0.000 1.168 72 S CA 0.557 58.743 58.200 -0.023 0.000 0.994 72 S CB 1.570 64.753 63.200 -0.028 0.000 1.054 72 S HN 0.863 nan 8.310 nan 0.000 0.555 73 E N 0.634 120.821 120.200 -0.021 0.000 2.030 73 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 73 E C 2.002 178.589 176.600 -0.022 0.000 0.974 73 E CA 1.117 57.505 56.400 -0.019 0.000 0.807 73 E CB -0.553 29.141 29.700 -0.010 0.000 0.771 73 E HN 0.607 nan 8.360 nan 0.000 0.451 74 S N -0.961 114.723 115.700 -0.026 0.000 2.528 74 S HA -0.072 4.398 4.470 -0.000 0.000 0.244 74 S C 1.352 175.930 174.600 -0.038 0.000 0.982 74 S CA 0.857 59.038 58.200 -0.031 0.000 0.953 74 S CB -0.183 62.988 63.200 -0.048 0.000 0.754 74 S HN 0.393 nan 8.310 nan 0.000 0.529 75 A N -0.067 122.733 122.820 -0.033 0.000 2.108 75 A HA 0.221 4.541 4.320 -0.000 0.000 0.206 75 A C 2.042 179.625 177.584 -0.001 0.000 1.212 75 A CA 0.581 52.608 52.037 -0.017 0.000 0.843 75 A CB -0.307 18.672 19.000 -0.036 0.000 0.902 75 A HN 0.463 nan 8.150 nan 0.000 0.477 76 V N -2.134 117.760 119.914 -0.034 0.000 2.358 76 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 76 V C 1.941 177.971 176.094 -0.106 0.000 1.047 76 V CA 2.382 64.636 62.300 -0.077 0.000 1.035 76 V CB -1.219 30.546 31.823 -0.098 0.000 0.658 76 V HN 0.289 nan 8.190 nan 0.000 0.452 77 S N -0.721 114.942 115.700 -0.063 0.000 2.603 77 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 77 S C 1.581 176.193 174.600 0.020 0.000 0.972 77 S CA 0.965 59.133 58.200 -0.053 0.000 0.935 77 S CB -0.577 62.613 63.200 -0.016 0.000 0.769 77 S HN 0.808 nan 8.310 nan 0.000 0.536 78 H N 0.983 120.001 119.070 -0.087 0.000 2.476 78 H HA 0.286 4.842 4.556 -0.000 0.000 0.292 78 H C 2.145 177.428 175.328 -0.074 0.000 1.019 78 H CA 0.993 57.001 56.048 -0.067 0.000 1.330 78 H CB 0.186 29.918 29.762 -0.050 0.000 1.451 78 H HN 0.274 nan 8.280 nan 0.000 0.535 79 Q N -0.594 119.190 119.800 -0.027 0.000 2.163 79 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 79 Q C 1.451 177.371 176.000 -0.133 0.000 0.954 79 Q CA 0.553 56.310 55.803 -0.077 0.000 0.851 79 Q CB 0.364 29.067 28.738 -0.060 0.000 0.928 79 Q HN 0.268 nan 8.270 nan 0.000 0.459 80 L N 0.366 121.465 121.223 -0.207 0.000 2.007 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 80 L C 2.098 178.886 176.870 -0.136 0.000 1.073 80 L CA 1.673 56.324 54.840 -0.316 0.000 0.744 80 L CB -0.899 40.677 42.059 -0.805 0.000 0.898 80 L HN 0.082 nan 8.230 nan 0.000 0.435 81 R N -1.066 119.366 120.500 -0.114 0.000 2.316 81 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 81 R C 2.456 178.707 176.300 -0.081 0.000 1.137 81 R CA 1.111 57.172 56.100 -0.064 0.000 1.012 81 R CB -0.268 29.971 30.300 -0.102 0.000 0.859 81 R HN 0.315 nan 8.270 nan 0.000 0.474 82 S N 0.397 116.031 115.700 -0.110 0.000 2.356 82 S HA 0.033 4.503 4.470 -0.000 0.000 0.219 82 S C 1.713 176.294 174.600 -0.033 0.000 1.036 82 S CA 0.439 58.586 58.200 -0.089 0.000 0.965 82 S CB 0.102 63.237 63.200 -0.109 0.000 0.864 82 S HN 0.194 nan 8.310 nan 0.000 0.471 83 L N 2.333 123.539 121.223 -0.029 0.000 2.362 83 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 83 L C 2.553 179.461 176.870 0.065 0.000 1.134 83 L CA 0.948 55.789 54.840 0.001 0.000 0.807 83 L CB -0.419 41.630 42.059 -0.017 0.000 0.927 83 L HN 0.421 nan 8.230 nan 0.000 0.447 84 R N 0.916 121.478 120.500 0.104 0.000 2.055 84 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 84 R C 1.897 178.272 176.300 0.125 0.000 1.143 84 R CA 1.813 58.020 56.100 0.178 0.000 0.945 84 R CB -1.060 29.404 30.300 0.275 0.000 0.841 84 R HN 0.391 nan 8.270 nan 0.000 0.429 85 N N 1.170 119.923 118.700 0.088 0.000 2.519 85 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 85 N C 1.477 177.024 175.510 0.062 0.000 1.062 85 N CA 1.223 54.313 53.050 0.067 0.000 0.910 85 N CB -0.179 38.333 38.487 0.041 0.000 0.958 85 N HN 0.404 nan 8.380 nan 0.000 0.445 86 L N -1.272 119.988 121.223 0.062 0.000 2.375 86 L HA 0.284 4.623 4.340 -0.000 0.000 0.215 86 L C 0.630 177.582 176.870 0.136 0.000 1.108 86 L CA 0.008 54.892 54.840 0.073 0.000 0.830 86 L CB -0.135 41.935 42.059 0.019 0.000 0.959 86 L HN 0.121 nan 8.230 nan 0.000 0.457 87 R N -1.487 119.091 120.500 0.129 0.000 3.647 87 R HA -0.112 4.227 4.340 -0.000 0.000 0.364 87 R C 0.783 177.196 176.300 0.189 0.000 1.114 87 R CA 0.126 56.317 56.100 0.151 0.000 0.896 87 R CB -2.121 28.260 30.300 0.135 0.000 1.558 87 R HN 0.282 nan 8.270 nan 0.000 0.497 88 L N 0.059 121.371 121.223 0.148 0.000 2.316 88 L HA 0.170 4.510 4.340 -0.000 0.000 0.207 88 L C 1.064 178.005 176.870 0.118 0.000 1.070 88 L CA 0.799 55.714 54.840 0.126 0.000 0.820 88 L CB 0.673 42.756 42.059 0.039 0.000 0.992 88 L HN 0.125 nan 8.230 nan 0.000 0.466 89 V N -3.239 116.756 119.914 0.135 0.000 2.864 89 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 89 V C -0.335 175.896 176.094 0.229 0.000 1.073 89 V CA -0.623 61.790 62.300 0.188 0.000 0.956 89 V CB 1.715 33.678 31.823 0.234 0.000 1.023 89 V HN 0.156 nan 8.190 nan 0.000 0.435 90 S N 2.214 118.044 115.700 0.216 0.000 2.638 90 S HA 0.931 5.401 4.470 -0.000 0.000 0.302 90 S C -0.981 173.677 174.600 0.097 0.000 1.096 90 S CA -0.592 57.697 58.200 0.149 0.000 0.953 90 S CB 1.858 65.085 63.200 0.045 0.000 1.107 90 S HN 1.982 nan 8.310 nan 0.000 0.503 91 Y N -1.041 119.136 120.300 -0.204 0.000 2.534 91 Y HA 0.806 5.356 4.550 -0.000 0.000 0.345 91 Y C -0.674 175.098 175.900 -0.213 0.000 1.031 91 Y CA -1.268 56.569 58.100 -0.439 0.000 1.022 91 Y CB 1.123 39.035 38.460 -0.913 0.000 1.292 91 Y HN 0.836 nan 8.280 nan 0.000 0.459 98 V N 0.378 120.278 119.914 -0.024 0.000 2.716 98 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 98 V C -0.778 175.158 176.094 -0.264 0.000 1.053 98 V CA -0.675 61.590 62.300 -0.058 0.000 0.984 98 V CB 0.912 32.711 31.823 -0.040 0.000 1.021 98 V HN 0.546 nan 8.190 nan 0.000 0.467 99 Y N 1.166 121.472 120.300 0.009 0.000 2.393 99 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 99 Y C -0.601 175.223 175.900 -0.126 0.000 0.988 99 Y CA -0.577 57.539 58.100 0.028 0.000 1.078 99 Y CB 1.787 40.265 38.460 0.029 0.000 1.203 99 Y HN 0.531 nan 8.280 nan 0.000 0.453 100 Y N 1.918 122.352 120.300 0.223 0.000 2.446 100 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 100 Y C -0.129 175.848 175.900 0.128 0.000 1.055 100 Y CA -0.910 57.288 58.100 0.162 0.000 1.101 100 Y CB 1.893 40.411 38.460 0.096 0.000 1.221 100 Y HN 0.526 nan 8.280 nan 0.000 0.460 101 Q N 1.136 121.084 119.800 0.246 0.000 2.544 101 Q HA 0.628 4.968 4.340 -0.000 0.000 0.291 101 Q C -1.665 174.416 176.000 0.136 0.000 1.068 101 Q CA -1.160 54.733 55.803 0.150 0.000 0.785 101 Q CB 1.840 30.634 28.738 0.093 0.000 1.481 101 Q HN 0.613 nan 8.270 nan 0.000 0.430 102 L N 2.462 123.734 121.223 0.081 0.000 2.499 102 L HA -0.058 4.282 4.340 -0.000 0.000 0.273 102 L C 1.686 178.607 176.870 0.084 0.000 1.195 102 L CA -0.159 54.723 54.840 0.071 0.000 0.882 102 L CB 0.377 42.459 42.059 0.038 0.000 1.133 102 L HN 0.866 nan 8.230 nan 0.000 0.483 103 Q N 2.361 122.220 119.800 0.098 0.000 2.096 103 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 103 Q C -0.073 175.973 176.000 0.078 0.000 0.993 103 Q CA 2.227 58.086 55.803 0.093 0.000 0.862 103 Q CB 0.073 28.877 28.738 0.110 0.000 0.915 103 Q HN 0.969 nan 8.270 nan 0.000 0.416 104 D N -4.379 116.067 120.400 0.076 0.000 2.769 104 D HA -0.029 4.611 4.640 -0.000 0.000 0.309 104 D C 0.863 177.183 176.300 0.034 0.000 1.315 104 D CA 0.071 54.117 54.000 0.078 0.000 0.780 104 D CB -0.538 40.322 40.800 0.101 0.000 1.312 104 D HN 0.101 nan 8.370 nan 0.000 0.437 105 H N -0.336 118.675 119.070 -0.098 0.000 2.460 105 H HA -0.152 4.403 4.556 -0.000 0.000 0.297 105 H C 0.853 176.131 175.328 -0.083 0.000 1.103 105 H CA 2.261 58.244 56.048 -0.108 0.000 1.292 105 H CB -0.813 28.855 29.762 -0.156 0.000 1.376 105 H HN 0.623 nan 8.280 nan 0.000 0.531 106 H N 0.375 119.086 119.070 -0.598 0.000 2.326 106 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 106 H C 2.330 177.615 175.328 -0.072 0.000 1.081 106 H CA 1.035 56.879 56.048 -0.340 0.000 1.334 106 H CB 0.268 29.846 29.762 -0.305 0.000 1.385 106 H HN 0.194 nan 8.280 nan 0.000 0.504 107 I N 0.467 121.108 120.570 0.118 0.000 2.208 107 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 107 I C 2.373 178.584 176.117 0.158 0.000 1.097 107 I CA 0.980 62.377 61.300 0.163 0.000 1.363 107 I CB -1.142 36.945 38.000 0.146 0.000 1.051 107 I HN 0.149 nan 8.210 nan 0.000 0.413 108 V N 1.303 121.283 119.914 0.110 0.000 2.295 108 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 108 V C 2.808 179.004 176.094 0.169 0.000 1.049 108 V CA 1.941 64.320 62.300 0.131 0.000 1.024 108 V CB -1.106 30.776 31.823 0.097 0.000 0.648 108 V HN 0.484 nan 8.190 nan 0.000 0.447 109 A N -0.541 122.354 122.820 0.125 0.000 1.898 109 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 109 A C 2.166 179.829 177.584 0.133 0.000 1.181 109 A CA 2.048 54.154 52.037 0.116 0.000 0.620 109 A CB -0.530 18.526 19.000 0.093 0.000 0.819 109 A HN 0.474 nan 8.150 nan 0.000 0.442 110 L N -1.766 119.555 121.223 0.163 0.000 1.994 110 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 110 L C 2.414 179.396 176.870 0.186 0.000 1.071 110 L CA 2.448 57.403 54.840 0.191 0.000 0.745 110 L CB -0.677 41.530 42.059 0.247 0.000 0.892 110 L HN 0.515 nan 8.230 nan 0.000 0.431 111 Y N -0.222 120.143 120.300 0.107 0.000 2.165 111 Y HA -0.351 4.199 4.550 -0.000 0.000 0.286 111 Y C 2.689 178.633 175.900 0.073 0.000 1.155 111 Y CA 2.230 60.381 58.100 0.085 0.000 1.164 111 Y CB -0.178 38.324 38.460 0.069 0.000 0.978 111 Y HN 0.364 nan 8.280 nan 0.000 0.513 112 Q N 0.649 120.530 119.800 0.135 0.000 2.079 112 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 112 Q C 1.949 177.936 176.000 -0.022 0.000 0.974 112 Q CA 1.929 57.764 55.803 0.053 0.000 0.840 112 Q CB -0.453 28.371 28.738 0.144 0.000 0.898 112 Q HN 0.523 nan 8.270 nan 0.000 0.430 113 N N -0.438 118.271 118.700 0.015 0.000 2.120 113 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 113 N C 1.522 177.033 175.510 0.002 0.000 1.024 113 N CA 1.294 54.353 53.050 0.014 0.000 0.852 113 N CB -0.141 38.362 38.487 0.027 0.000 1.003 113 N HN 0.330 nan 8.380 nan 0.000 0.424 114 A N 1.444 124.243 122.820 -0.034 0.000 1.883 114 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 114 A C 2.245 179.773 177.584 -0.093 0.000 1.186 114 A CA 1.120 53.130 52.037 -0.045 0.000 0.624 114 A CB -0.755 18.206 19.000 -0.065 0.000 0.822 114 A HN 0.251 nan 8.150 nan 0.000 0.444 115 L N -0.135 120.950 121.223 -0.230 0.000 2.072 115 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 115 L C 1.585 178.397 176.870 -0.096 0.000 1.079 115 L CA 2.472 57.173 54.840 -0.232 0.000 0.752 115 L CB -0.626 41.175 42.059 -0.429 0.000 0.906 115 L HN 0.323 nan 8.230 nan 0.000 0.436 116 D N -1.369 119.000 120.400 -0.051 0.000 2.123 116 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 116 D C 2.053 178.379 176.300 0.043 0.000 0.992 116 D CA 1.668 55.672 54.000 0.005 0.000 0.833 116 D CB -0.248 40.568 40.800 0.026 0.000 0.954 116 D HN 0.519 nan 8.370 nan 0.000 0.455 117 H N 0.046 119.088 119.070 -0.048 0.000 2.353 117 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 117 H C 1.912 177.215 175.328 -0.042 0.000 1.090 117 H CA 1.017 57.041 56.048 -0.039 0.000 1.327 117 H CB -0.420 29.319 29.762 -0.039 0.000 1.383 117 H HN 0.080 nan 8.280 nan 0.000 0.508 118 L N 0.108 121.274 121.223 -0.096 0.000 2.191 118 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 118 L C 1.940 178.743 176.870 -0.112 0.000 1.103 118 L CA 1.453 56.209 54.840 -0.141 0.000 0.769 118 L CB -0.361 41.643 42.059 -0.093 0.000 0.908 118 L HN 0.217 nan 8.230 nan 0.000 0.438 119 Q N -0.161 119.594 119.800 -0.075 0.000 2.230 119 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 119 Q C 2.047 178.015 176.000 -0.052 0.000 0.963 119 Q CA 1.240 57.013 55.803 -0.051 0.000 0.866 119 Q CB -0.025 28.697 28.738 -0.027 0.000 0.931 119 Q HN 0.578 nan 8.270 nan 0.000 0.452 120 E N 0.212 120.373 120.200 -0.066 0.000 2.130 120 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 120 E C 0.731 177.291 176.600 -0.068 0.000 0.998 120 E CA 0.726 57.092 56.400 -0.058 0.000 0.806 120 E CB -0.245 29.412 29.700 -0.073 0.000 0.738 120 E HN 0.470 nan 8.360 nan 0.000 0.459 121 S N 0.000 115.642 115.700 -0.097 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 121 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517