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 1q5y_1_C DATA FIRST_RESID 51 DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 51 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 51 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 52 G N -0.965 107.789 108.800 -0.076 0.000 2.325 52 G HA2 0.576 4.537 3.960 0.000 0.000 0.295 52 G HA3 0.576 4.537 3.960 0.000 0.000 0.295 52 G C -1.644 173.130 174.900 -0.209 0.000 1.274 52 G CA -0.105 44.981 45.100 -0.023 0.000 0.857 52 G HN 0.504 nan 8.290 nan 0.000 0.499 53 F N 0.187 120.145 119.950 0.014 0.000 2.594 53 F HA 0.881 5.408 4.527 0.000 0.000 0.335 53 F C 0.672 176.479 175.800 0.012 0.000 1.058 53 F CA 0.113 58.123 58.000 0.016 0.000 0.981 53 F CB 2.574 41.584 39.000 0.016 0.000 1.289 53 F HN 0.878 nan 8.300 nan 0.000 0.490 54 A N 0.339 123.279 122.820 0.201 0.000 2.606 54 A HA 0.768 5.088 4.320 0.000 0.000 0.293 54 A C -2.093 175.553 177.584 0.103 0.000 1.082 54 A CA -0.690 51.411 52.037 0.108 0.000 0.685 54 A CB 1.464 20.484 19.000 0.032 0.000 1.284 54 A HN 0.443 nan 8.150 nan 0.000 0.408 55 V N 1.672 121.631 119.914 0.076 0.000 2.378 55 V HA 0.504 4.624 4.120 0.000 0.000 0.288 55 V C -0.791 175.341 176.094 0.064 0.000 1.016 55 V CA -0.373 61.971 62.300 0.073 0.000 0.840 55 V CB 1.045 32.917 31.823 0.080 0.000 0.994 55 V HN 0.793 nan 8.190 nan 0.000 0.431 56 L N 6.216 127.468 121.223 0.048 0.000 2.287 56 L HA 0.805 5.145 4.340 0.000 0.000 0.287 56 L C 0.203 177.138 176.870 0.109 0.000 1.022 56 L CA 0.413 55.294 54.840 0.068 0.000 0.814 56 L CB 1.557 43.625 42.059 0.015 0.000 1.217 56 L HN 0.768 nan 8.230 nan 0.000 0.420 57 S N 3.979 119.768 115.700 0.148 0.000 2.568 57 S HA 0.936 5.406 4.470 0.000 0.000 0.293 57 S C -0.987 173.710 174.600 0.162 0.000 1.089 57 S CA -0.540 57.673 58.200 0.022 0.000 0.945 57 S CB 1.758 64.964 63.200 0.010 0.000 1.077 57 S HN 0.768 nan 8.310 nan 0.000 0.485 58 Y N -2.254 118.096 120.300 0.084 0.000 2.702 58 Y HA 0.736 5.286 4.550 0.000 0.000 0.336 58 Y C -1.945 174.041 175.900 0.145 0.000 1.203 58 Y CA -1.498 56.674 58.100 0.121 0.000 1.072 58 Y CB 0.409 38.928 38.460 0.098 0.000 1.327 58 Y HN 0.547 nan 8.280 nan 0.000 0.456 59 V N 2.612 122.751 119.914 0.374 0.000 2.680 59 V HA 0.716 4.836 4.120 0.000 0.000 0.309 59 V C -1.215 175.133 176.094 0.422 0.000 1.052 59 V CA -0.732 61.736 62.300 0.280 0.000 0.908 59 V CB 1.508 33.460 31.823 0.216 0.000 1.001 59 V HN 0.938 nan 8.190 nan 0.000 0.431 60 Y N 0.712 121.125 120.300 0.188 0.000 2.638 60 Y HA 0.667 5.217 4.550 -0.000 0.000 0.335 60 Y C -0.725 175.262 175.900 0.146 0.000 1.155 60 Y CA -1.457 56.743 58.100 0.167 0.000 1.046 60 Y CB 1.332 39.909 38.460 0.194 0.000 1.303 60 Y HN 0.553 nan 8.280 nan 0.000 0.460 61 E N 1.536 121.813 120.200 0.128 0.000 2.152 61 E HA 0.099 4.449 4.350 0.000 0.000 0.285 61 E C -0.119 176.512 176.600 0.053 0.000 1.043 61 E CA -0.252 56.143 56.400 -0.008 0.000 0.839 61 E CB 0.408 30.111 29.700 0.005 0.000 1.069 61 E HN 0.940 nan 8.360 nan 0.000 0.399 62 H N 1.951 121.015 119.070 -0.010 0.000 2.495 62 H HA -0.010 4.546 4.556 0.000 0.000 0.287 62 H C 1.653 177.079 175.328 0.164 0.000 1.033 62 H CA 1.222 57.361 56.048 0.151 0.000 1.307 62 H CB 0.033 29.850 29.762 0.091 0.000 1.401 62 H HN 0.538 nan 8.280 nan 0.000 0.555 63 E N 2.391 122.371 120.200 -0.366 0.000 2.427 63 E HA -0.002 4.348 4.350 0.000 0.000 0.196 63 E C 0.693 177.292 176.600 -0.002 0.000 1.028 63 E CA 0.272 56.595 56.400 -0.129 0.000 0.864 63 E CB -0.373 29.203 29.700 -0.207 0.000 0.813 63 E HN 0.671 nan 8.360 nan 0.000 0.514 64 K N 1.472 121.895 120.400 0.039 0.000 2.237 64 K HA 0.166 4.486 4.320 0.000 0.000 0.283 64 K C 0.851 177.505 176.600 0.089 0.000 1.080 64 K CA -0.590 55.735 56.287 0.064 0.000 0.965 64 K CB 0.739 33.288 32.500 0.081 0.000 1.098 64 K HN 0.039 nan 8.250 nan 0.000 0.434 65 R N 1.689 122.227 120.500 0.063 0.000 2.081 65 R HA -0.167 4.174 4.340 0.000 0.000 0.235 65 R C 1.475 177.808 176.300 0.054 0.000 1.131 65 R CA 1.571 57.711 56.100 0.067 0.000 0.960 65 R CB -0.372 29.956 30.300 0.047 0.000 0.856 65 R HN 0.669 nan 8.270 nan 0.000 0.436 66 D N 0.365 120.787 120.400 0.037 0.000 2.144 66 D HA -0.123 4.517 4.640 0.000 0.000 0.200 66 D C 1.865 178.175 176.300 0.017 0.000 0.978 66 D CA 0.477 54.490 54.000 0.022 0.000 0.833 66 D CB 0.003 40.810 40.800 0.013 0.000 0.961 66 D HN 0.024 nan 8.370 nan 0.000 0.470 67 L N 0.838 122.078 121.223 0.028 0.000 1.970 67 L HA -0.101 4.239 4.340 0.000 0.000 0.212 67 L C 2.215 179.071 176.870 -0.024 0.000 1.071 67 L CA 2.502 57.348 54.840 0.010 0.000 0.751 67 L CB -1.262 40.831 42.059 0.055 0.000 0.889 67 L HN 0.082 nan 8.230 nan 0.000 0.432 68 A N -1.455 121.395 122.820 0.050 0.000 1.908 68 A HA -0.221 4.099 4.320 0.000 0.000 0.218 68 A C 2.388 179.978 177.584 0.011 0.000 1.181 68 A CA 2.153 54.217 52.037 0.045 0.000 0.627 68 A CB -1.086 18.057 19.000 0.239 0.000 0.818 68 A HN 0.588 nan 8.150 nan 0.000 0.445 69 S N -0.539 115.176 115.700 0.026 0.000 2.359 69 S HA -0.182 4.288 4.470 0.000 0.000 0.224 69 S C 2.096 176.694 174.600 -0.003 0.000 1.035 69 S CA 1.602 59.810 58.200 0.014 0.000 1.018 69 S CB -0.313 62.894 63.200 0.012 0.000 0.876 69 S HN 0.644 nan 8.310 nan 0.000 0.448 70 R N 0.398 120.887 120.500 -0.018 0.000 2.092 70 R HA 0.072 4.412 4.340 0.000 0.000 0.231 70 R C 2.223 178.505 176.300 -0.030 0.000 1.119 70 R CA 1.131 57.216 56.100 -0.024 0.000 0.970 70 R CB -0.453 29.827 30.300 -0.034 0.000 0.864 70 R HN 0.385 nan 8.270 nan 0.000 0.440 71 I N -0.095 120.423 120.570 -0.085 0.000 2.142 71 I HA -0.272 3.898 4.170 0.000 0.000 0.240 71 I C 2.465 178.588 176.117 0.011 0.000 1.078 71 I CA 1.192 62.416 61.300 -0.126 0.000 1.343 71 I CB -0.290 37.516 38.000 -0.324 0.000 1.046 71 I HN 0.045 nan 8.210 nan 0.000 0.405 72 V N -0.577 119.364 119.914 0.045 0.000 2.453 72 V HA -0.238 3.882 4.120 0.000 0.000 0.247 72 V C 2.599 178.806 176.094 0.189 0.000 1.048 72 V CA 2.280 64.673 62.300 0.155 0.000 1.049 72 V CB 0.098 31.999 31.823 0.129 0.000 0.672 72 V HN 0.541 nan 8.190 nan 0.000 0.457 73 S N -0.617 115.139 115.700 0.093 0.000 2.368 73 S HA -0.222 4.248 4.470 0.000 0.000 0.225 73 S C 2.041 176.726 174.600 0.142 0.000 1.030 73 S CA 2.485 60.738 58.200 0.088 0.000 0.999 73 S CB -0.676 62.537 63.200 0.022 0.000 0.844 73 S HN 0.731 nan 8.310 nan 0.000 0.459 74 T N 1.849 116.485 114.554 0.136 0.000 2.720 74 T HA -0.106 4.244 4.350 0.000 0.000 0.268 74 T C 1.981 176.875 174.700 0.323 0.000 1.037 74 T CA 1.488 63.711 62.100 0.205 0.000 1.144 74 T CB -0.376 68.617 68.868 0.208 0.000 0.864 74 T HN 0.473 nan 8.240 nan 0.000 0.444 75 Q N -0.371 119.649 119.800 0.367 0.000 2.167 75 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 75 Q C 2.151 178.285 176.000 0.223 0.000 0.970 75 Q CA 0.972 57.036 55.803 0.435 0.000 0.855 75 Q CB -0.070 28.919 28.738 0.419 0.000 0.911 75 Q HN 0.688 nan 8.270 nan 0.000 0.438 76 H N -1.499 117.655 119.070 0.140 0.000 2.428 76 H HA -0.106 4.450 4.556 0.000 0.000 0.296 76 H C 1.905 177.281 175.328 0.080 0.000 1.062 76 H CA 1.273 57.386 56.048 0.109 0.000 1.350 76 H CB 0.208 30.009 29.762 0.065 0.000 1.403 76 H HN 0.366 nan 8.280 nan 0.000 0.533 77 H N 0.509 119.577 119.070 -0.004 0.000 2.422 77 H HA -0.120 4.436 4.556 0.000 0.000 0.298 77 H C 0.585 175.614 175.328 -0.499 0.000 1.098 77 H CA 1.542 57.445 56.048 -0.242 0.000 1.315 77 H CB -0.068 29.461 29.762 -0.389 0.000 1.382 77 H HN 0.345 nan 8.280 nan 0.000 0.523 78 H N 0.079 118.933 119.070 -0.361 0.000 2.507 78 H HA 0.089 4.645 4.556 0.000 0.000 0.281 78 H C 1.366 176.392 175.328 -0.504 0.000 1.160 78 H CA 0.258 55.894 56.048 -0.686 0.000 0.981 78 H CB -0.091 28.836 29.762 -1.392 0.000 1.665 78 H HN 0.562 nan 8.280 nan 0.000 0.554 79 H N 0.262 119.193 119.070 -0.231 0.000 2.489 79 H HA -0.126 4.431 4.556 0.000 0.000 0.293 79 H C 0.985 176.246 175.328 -0.112 0.000 1.066 79 H CA 1.386 57.333 56.048 -0.168 0.000 1.305 79 H CB 0.159 29.797 29.762 -0.206 0.000 1.386 79 H HN 0.570 nan 8.280 nan 0.000 0.551 80 D N 1.675 121.636 120.400 -0.731 0.000 2.264 80 D HA -0.126 4.514 4.640 0.000 0.000 0.208 80 D C 1.764 177.944 176.300 -0.200 0.000 0.966 80 D CA 0.397 54.129 54.000 -0.447 0.000 0.864 80 D CB -0.471 40.063 40.800 -0.444 0.000 0.933 80 D HN 0.454 nan 8.370 nan 0.000 0.499 81 L N 0.128 121.257 121.223 -0.157 0.000 2.607 81 L HA 0.165 4.505 4.340 0.000 0.000 0.228 81 L C 0.408 177.361 176.870 0.138 0.000 1.123 81 L CA -0.101 54.730 54.840 -0.015 0.000 0.890 81 L CB 0.205 42.279 42.059 0.025 0.000 1.103 81 L HN -0.169 nan 8.230 nan 0.000 0.468 82 S N -0.992 114.773 115.700 0.108 0.000 2.501 82 S HA 0.389 4.860 4.470 0.000 0.000 0.301 82 S C 0.722 175.387 174.600 0.109 0.000 1.096 82 S CA -0.645 57.660 58.200 0.174 0.000 1.063 82 S CB 2.958 66.279 63.200 0.201 0.000 1.042 82 S HN -0.157 nan 8.310 nan 0.000 0.494 83 V N 1.148 121.137 119.914 0.124 0.000 2.484 83 V HA 0.575 4.695 4.120 0.000 0.000 0.236 83 V C 0.684 176.837 176.094 0.099 0.000 1.062 83 V CA 1.258 63.629 62.300 0.119 0.000 1.081 83 V CB -0.314 31.610 31.823 0.168 0.000 0.751 83 V HN 0.966 nan 8.190 nan 0.000 0.484 84 A N -1.165 121.715 122.820 0.100 0.000 2.597 84 A HA 0.661 4.981 4.320 0.000 0.000 0.292 84 A C -0.822 176.812 177.584 0.084 0.000 1.057 84 A CA -0.286 51.801 52.037 0.083 0.000 0.674 84 A CB 1.374 20.414 19.000 0.066 0.000 1.278 84 A HN 0.106 nan 8.150 nan 0.000 0.416 85 T N 1.253 115.857 114.554 0.083 0.000 2.861 85 T HA 0.561 4.911 4.350 0.000 0.000 0.287 85 T C -0.998 173.739 174.700 0.062 0.000 1.003 85 T CA -0.299 61.849 62.100 0.080 0.000 0.977 85 T CB 1.230 70.173 68.868 0.124 0.000 0.996 85 T HN 0.912 nan 8.240 nan 0.000 0.448 86 L N 3.673 124.912 121.223 0.028 0.000 2.275 86 L HA 0.560 4.900 4.340 0.000 0.000 0.288 86 L C -0.577 176.298 176.870 0.008 0.000 1.046 86 L CA -0.323 54.525 54.840 0.012 0.000 0.805 86 L CB 0.690 42.737 42.059 -0.019 0.000 1.193 86 L HN 0.778 nan 8.230 nan 0.000 0.426 87 H N 3.537 122.548 119.070 -0.099 0.000 2.489 87 H HA 0.753 5.309 4.556 0.000 0.000 0.343 87 H C -1.541 173.616 175.328 -0.284 0.000 1.086 87 H CA -0.834 55.120 56.048 -0.157 0.000 1.198 87 H CB 1.617 31.318 29.762 -0.102 0.000 1.490 87 H HN 0.479 nan 8.280 nan 0.000 0.504 88 V N 5.590 125.337 119.914 -0.278 0.000 2.531 88 V HA 0.121 4.242 4.120 0.000 0.000 0.301 88 V C -0.508 175.424 176.094 -0.270 0.000 1.034 88 V CA -0.954 61.195 62.300 -0.253 0.000 0.865 88 V CB 1.419 33.144 31.823 -0.164 0.000 0.995 88 V HN 0.863 nan 8.190 nan 0.000 0.424 89 H N 6.046 125.146 119.070 0.050 0.000 3.067 89 H HA 0.250 4.806 4.556 0.000 0.000 0.265 89 H C 1.192 176.490 175.328 -0.051 0.000 1.234 89 H CA -0.069 55.981 56.048 0.003 0.000 1.452 89 H CB 0.680 30.433 29.762 -0.016 0.000 1.527 89 H HN 0.767 nan 8.280 nan 0.000 0.486 90 I N 0.182 120.759 120.570 0.011 0.000 2.406 90 I HA -0.084 4.086 4.170 0.000 0.000 0.249 90 I C 0.212 176.334 176.117 0.009 0.000 1.122 90 I CA 0.620 61.912 61.300 -0.013 0.000 1.431 90 I CB 0.158 38.129 38.000 -0.049 0.000 1.087 90 I HN 0.306 nan 8.210 nan 0.000 0.424 91 N N -1.214 117.502 118.700 0.027 0.000 3.387 91 N HA 0.163 4.903 4.740 0.000 0.000 0.322 91 N C 0.434 175.974 175.510 0.049 0.000 1.588 91 N CA -0.619 52.456 53.050 0.042 0.000 0.778 91 N CB 0.338 38.865 38.487 0.067 0.000 1.883 91 N HN -0.076 nan 8.380 nan 0.000 0.628 92 H N -1.416 117.689 119.070 0.058 0.000 2.457 92 H HA 0.077 4.633 4.556 0.000 0.000 0.294 92 H C 0.126 175.546 175.328 0.153 0.000 1.064 92 H CA 1.910 58.007 56.048 0.083 0.000 1.330 92 H CB 0.173 29.966 29.762 0.053 0.000 1.395 92 H HN 0.491 nan 8.280 nan 0.000 0.541 93 D N -0.507 120.007 120.400 0.189 0.000 2.379 93 D HA 0.007 4.647 4.640 0.000 0.000 0.218 93 D C -0.169 176.175 176.300 0.074 0.000 1.006 93 D CA 0.452 54.500 54.000 0.081 0.000 0.893 93 D CB 0.420 41.234 40.800 0.024 0.000 1.019 93 D HN 0.278 nan 8.370 nan 0.000 0.503 94 D N 0.220 120.670 120.400 0.084 0.000 2.185 94 D HA 0.288 4.928 4.640 0.000 0.000 0.247 94 D C -0.403 175.880 176.300 -0.028 0.000 1.027 94 D CA -0.276 53.730 54.000 0.009 0.000 0.861 94 D CB 2.157 42.961 40.800 0.007 0.000 1.202 94 D HN -0.049 nan 8.370 nan 0.000 0.453 95 C N 1.602 120.768 119.300 -0.224 0.000 2.456 95 C HA 0.570 5.030 4.460 0.000 0.000 0.325 95 C C -0.319 174.445 174.990 -0.378 0.000 1.217 95 C CA -0.814 57.980 59.018 -0.374 0.000 1.687 95 C CB 1.000 28.351 27.740 -0.647 0.000 2.270 95 C HN 0.505 nan 8.230 nan 0.000 0.499 96 L N 3.075 124.060 121.223 -0.397 0.000 2.296 96 L HA 0.590 4.930 4.340 0.000 0.000 0.286 96 L C -0.277 176.329 176.870 -0.442 0.000 1.023 96 L CA 0.534 55.184 54.840 -0.317 0.000 0.812 96 L CB 0.539 42.460 42.059 -0.229 0.000 1.223 96 L HN 0.721 nan 8.230 nan 0.000 0.421 97 E N 4.953 124.859 120.200 -0.490 0.000 2.238 97 E HA 0.555 4.905 4.350 0.000 0.000 0.267 97 E C -1.343 174.950 176.600 -0.511 0.000 0.887 97 E CA -0.665 55.445 56.400 -0.484 0.000 0.769 97 E CB 2.516 31.952 29.700 -0.440 0.000 1.187 97 E HN 0.533 nan 8.360 nan 0.000 0.416 98 I N 2.020 122.439 120.570 -0.253 0.000 2.439 98 I HA 0.375 4.545 4.170 0.000 0.000 0.283 98 I C -0.627 175.462 176.117 -0.046 0.000 1.023 98 I CA -0.396 60.817 61.300 -0.145 0.000 1.100 98 I CB 1.828 39.775 38.000 -0.088 0.000 1.238 98 I HN 0.425 nan 8.210 nan 0.000 0.445 99 A N 6.325 129.146 122.820 0.002 0.000 2.276 99 A HA 0.778 5.098 4.320 0.000 0.000 0.316 99 A C -0.452 177.170 177.584 0.063 0.000 1.229 99 A CA -0.546 51.529 52.037 0.063 0.000 0.851 99 A CB 0.902 19.966 19.000 0.107 0.000 1.165 99 A HN 0.432 nan 8.150 nan 0.000 0.513 100 V N 4.349 124.315 119.914 0.086 0.000 2.432 100 V HA 0.347 4.467 4.120 0.000 0.000 0.275 100 V C 0.081 176.259 176.094 0.141 0.000 1.043 100 V CA -0.048 62.325 62.300 0.121 0.000 0.925 100 V CB 0.773 32.679 31.823 0.139 0.000 0.985 100 V HN 0.750 nan 8.190 nan 0.000 0.466 101 L N 4.569 125.871 121.223 0.133 0.000 2.322 101 L HA 0.736 5.076 4.340 0.000 0.000 0.269 101 L C -0.271 176.612 176.870 0.022 0.000 1.012 101 L CA -0.794 54.107 54.840 0.101 0.000 0.815 101 L CB 1.931 44.019 42.059 0.048 0.000 1.295 101 L HN 0.547 nan 8.230 nan 0.000 0.438 102 K N 0.651 120.995 120.400 -0.093 0.000 2.535 102 K HA 0.730 5.050 4.320 0.000 0.000 0.251 102 K C -0.805 175.645 176.600 -0.249 0.000 0.942 102 K CA -0.205 55.844 56.287 -0.396 0.000 0.798 102 K CB 2.385 34.554 32.500 -0.552 0.000 1.267 102 K HN 0.843 nan 8.250 nan 0.000 0.434 103 G N 2.287 110.925 108.800 -0.269 0.000 2.350 103 G HA2 -0.032 3.928 3.960 0.000 0.000 0.276 103 G HA3 -0.032 3.928 3.960 0.000 0.000 0.276 103 G C -1.684 173.151 174.900 -0.109 0.000 1.313 103 G CA -0.803 44.202 45.100 -0.159 0.000 0.903 103 G HN 0.710 nan 8.290 nan 0.000 0.490 104 D N 0.189 120.548 120.400 -0.068 0.000 2.533 104 D HA 0.234 4.874 4.640 0.000 0.000 0.236 104 D C 1.969 178.253 176.300 -0.026 0.000 1.137 104 D CA 0.028 54.003 54.000 -0.041 0.000 0.867 104 D CB 0.447 41.229 40.800 -0.029 0.000 1.170 104 D HN 0.296 nan 8.370 nan 0.000 0.474 105 M N 3.237 122.826 119.600 -0.019 0.000 2.229 105 M HA 0.001 4.481 4.480 0.000 0.000 0.264 105 M C 2.083 178.384 176.300 0.001 0.000 1.063 105 M CA 1.125 56.420 55.300 -0.009 0.000 1.114 105 M CB -1.122 31.475 32.600 -0.005 0.000 1.387 105 M HN 0.662 nan 8.290 nan 0.000 0.420 106 G N 0.556 109.355 108.800 -0.000 0.000 2.421 106 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 106 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 106 G C 1.145 176.067 174.900 0.036 0.000 1.171 106 G CA 0.883 45.987 45.100 0.006 0.000 0.775 106 G HN 0.356 nan 8.290 nan 0.000 0.543 107 D N 0.196 120.614 120.400 0.030 0.000 2.117 107 D HA -0.076 4.564 4.640 0.000 0.000 0.197 107 D C 2.765 179.101 176.300 0.061 0.000 0.987 107 D CA 0.628 54.655 54.000 0.044 0.000 0.829 107 D CB -0.461 40.341 40.800 0.003 0.000 0.961 107 D HN 0.193 nan 8.370 nan 0.000 0.460 108 V N 0.936 120.882 119.914 0.052 0.000 2.343 108 V HA -0.242 3.878 4.120 0.000 0.000 0.247 108 V C 2.500 178.616 176.094 0.037 0.000 1.051 108 V CA 1.553 63.899 62.300 0.078 0.000 1.036 108 V CB -0.462 31.376 31.823 0.025 0.000 0.654 108 V HN 0.198 nan 8.190 nan 0.000 0.451 109 Q N -1.029 118.789 119.800 0.030 0.000 2.084 109 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 109 Q C 2.278 178.323 176.000 0.074 0.000 0.978 109 Q CA 1.915 57.730 55.803 0.019 0.000 0.844 109 Q CB -0.274 28.472 28.738 0.013 0.000 0.898 109 Q HN 0.772 nan 8.270 nan 0.000 0.426 110 H N -0.422 118.640 119.070 -0.013 0.000 2.357 110 H HA -0.145 4.411 4.556 0.000 0.000 0.301 110 H C 1.949 177.293 175.328 0.025 0.000 1.082 110 H CA 1.122 57.168 56.048 -0.003 0.000 1.342 110 H CB -0.071 29.689 29.762 -0.005 0.000 1.389 110 H HN 0.316 nan 8.280 nan 0.000 0.511 111 F N 0.998 120.805 119.950 -0.238 0.000 2.102 111 F HA -0.213 4.314 4.527 0.000 0.000 0.298 111 F C 2.568 178.264 175.800 -0.174 0.000 1.105 111 F CA 1.039 58.827 58.000 -0.354 0.000 1.239 111 F CB -0.191 38.536 39.000 -0.454 0.000 0.991 111 F HN 0.218 nan 8.300 nan 0.000 0.474 112 A N 0.550 123.211 122.820 -0.265 0.000 1.933 112 A HA -0.184 4.136 4.320 0.000 0.000 0.218 112 A C 1.789 179.275 177.584 -0.163 0.000 1.175 112 A CA 2.142 53.992 52.037 -0.311 0.000 0.628 112 A CB -1.866 17.000 19.000 -0.223 0.000 0.814 112 A HN 0.574 nan 8.150 nan 0.000 0.444 113 D N -0.008 120.348 120.400 -0.072 0.000 2.117 113 D HA -0.203 4.437 4.640 0.000 0.000 0.197 113 D C 1.615 177.891 176.300 -0.040 0.000 0.987 113 D CA 1.502 55.487 54.000 -0.025 0.000 0.829 113 D CB -0.723 40.115 40.800 0.064 0.000 0.961 113 D HN 0.461 nan 8.370 nan 0.000 0.460 114 D N -0.226 120.143 120.400 -0.052 0.000 2.149 114 D HA -0.093 4.548 4.640 0.000 0.000 0.198 114 D C 2.376 178.641 176.300 -0.057 0.000 0.990 114 D CA 1.005 54.979 54.000 -0.043 0.000 0.839 114 D CB -0.202 40.584 40.800 -0.024 0.000 0.948 114 D HN 0.398 nan 8.370 nan 0.000 0.460 115 V N 0.993 120.843 119.914 -0.107 0.000 2.323 115 V HA -0.157 3.964 4.120 0.000 0.000 0.244 115 V C 2.477 178.434 176.094 -0.228 0.000 1.041 115 V CA 0.972 63.150 62.300 -0.205 0.000 1.025 115 V CB -0.248 31.371 31.823 -0.339 0.000 0.656 115 V HN 0.202 nan 8.190 nan 0.000 0.451 116 I N 0.608 121.072 120.570 -0.178 0.000 2.493 116 I HA -0.168 4.002 4.170 0.000 0.000 0.254 116 I C 2.429 178.499 176.117 -0.078 0.000 1.160 116 I CA 1.351 62.578 61.300 -0.122 0.000 1.445 116 I CB -0.490 37.466 38.000 -0.073 0.000 1.086 116 I HN 0.304 nan 8.210 nan 0.000 0.433 117 A N 0.399 123.179 122.820 -0.066 0.000 2.206 117 A HA 0.049 4.370 4.320 0.000 0.000 0.211 117 A C 1.518 179.076 177.584 -0.042 0.000 1.158 117 A CA 0.641 52.655 52.037 -0.039 0.000 0.761 117 A CB -0.831 18.157 19.000 -0.020 0.000 0.801 117 A HN 0.463 nan 8.150 nan 0.000 0.473 118 Q N 0.306 120.067 119.800 -0.065 0.000 2.337 118 Q HA 0.338 4.678 4.340 0.000 0.000 0.270 118 Q C 0.240 176.217 176.000 -0.038 0.000 1.002 118 Q CA -0.364 55.405 55.803 -0.057 0.000 0.888 118 Q CB -0.323 28.363 28.738 -0.087 0.000 1.222 118 Q HN 0.649 nan 8.270 nan 0.000 0.400 119 R N 0.836 121.323 120.500 -0.021 0.000 2.488 119 R HA 0.266 4.607 4.340 0.000 0.000 0.317 119 R C 1.141 177.444 176.300 0.005 0.000 0.941 119 R CA 1.844 57.940 56.100 -0.007 0.000 1.076 119 R CB -0.518 29.780 30.300 -0.002 0.000 0.917 119 R HN 1.369 nan 8.270 nan 0.000 0.407 120 G N 2.273 111.083 108.800 0.017 0.000 2.201 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 120 G C -0.100 174.846 174.900 0.078 0.000 0.994 120 G CA -0.127 45.001 45.100 0.047 0.000 0.644 120 G HN 0.526 nan 8.290 nan 0.000 0.508 121 V N 1.829 121.766 119.914 0.039 0.000 2.508 121 V HA 0.575 4.695 4.120 0.000 0.000 0.281 121 V C 0.863 176.999 176.094 0.070 0.000 1.041 121 V CA 0.180 62.519 62.300 0.065 0.000 1.016 121 V CB 1.008 32.799 31.823 -0.054 0.000 0.984 121 V HN 0.444 nan 8.190 nan 0.000 0.478 122 R N 2.763 123.344 120.500 0.134 0.000 2.832 122 R HA 0.582 4.922 4.340 0.000 0.000 0.271 122 R C 0.253 176.621 176.300 0.114 0.000 0.996 122 R CA -0.881 55.237 56.100 0.030 0.000 0.977 122 R CB 0.783 31.093 30.300 0.016 0.000 1.168 122 R HN 0.807 nan 8.270 nan 0.000 0.482 123 H N -1.301 117.828 119.070 0.097 0.000 2.776 123 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 123 H C 0.169 175.581 175.328 0.140 0.000 1.161 123 H CA 0.853 56.960 56.048 0.097 0.000 1.147 123 H CB -1.444 28.362 29.762 0.072 0.000 1.366 123 H HN 0.861 nan 8.280 nan 0.000 0.397 124 G N 0.312 109.227 108.800 0.192 0.000 2.398 124 G HA2 0.290 4.250 3.960 0.000 0.000 0.246 124 G HA3 0.290 4.250 3.960 0.000 0.000 0.246 124 G C -0.235 174.787 174.900 0.204 0.000 1.289 124 G CA 0.009 45.231 45.100 0.204 0.000 0.869 124 G HN 0.532 nan 8.290 nan 0.000 0.543 125 H N 1.990 121.121 119.070 0.102 0.000 2.954 125 H HA 0.425 4.981 4.556 -0.000 0.000 0.361 125 H C -1.911 173.445 175.328 0.047 0.000 1.122 125 H CA -0.746 55.340 56.048 0.063 0.000 1.217 125 H CB 2.195 31.992 29.762 0.058 0.000 1.776 125 H HN 0.430 nan 8.280 nan 0.000 0.533 126 L N 4.587 125.450 121.223 -0.601 0.000 2.349 126 L HA 0.338 4.678 4.340 0.000 0.000 0.278 126 L C -0.632 175.986 176.870 -0.420 0.000 0.996 126 L CA -0.295 54.338 54.840 -0.344 0.000 0.825 126 L CB 1.724 43.658 42.059 -0.207 0.000 1.243 126 L HN 0.700 nan 8.230 nan 0.000 0.412 127 Q N 4.918 124.662 119.800 -0.093 0.000 2.372 127 Q HA 0.417 4.757 4.340 0.000 0.000 0.259 127 Q C -1.428 174.587 176.000 0.024 0.000 0.993 127 Q CA -0.587 55.236 55.803 0.034 0.000 0.854 127 Q CB 0.998 29.839 28.738 0.173 0.000 1.231 127 Q HN 0.816 nan 8.270 nan 0.000 0.462 128 C N 4.754 124.058 119.300 0.008 0.000 2.452 128 C HA 0.406 4.866 4.460 0.000 0.000 0.379 128 C C 0.165 175.185 174.990 0.050 0.000 1.275 128 C CA -0.527 58.505 59.018 0.024 0.000 2.056 128 C CB -0.363 27.380 27.740 0.006 0.000 2.506 128 C HN 0.786 nan 8.230 nan 0.000 0.560 129 L N 5.443 126.714 121.223 0.080 0.000 2.495 129 L HA 0.289 4.629 4.340 0.000 0.000 0.248 129 L C -2.226 174.711 176.870 0.111 0.000 1.229 129 L CA -1.280 53.619 54.840 0.098 0.000 0.942 129 L CB 0.485 42.622 42.059 0.130 0.000 1.242 129 L HN 0.433 nan 8.230 nan 0.000 0.484 130 P HA 0.007 nan 4.420 nan 0.000 0.272 130 P C -0.327 177.017 177.300 0.072 0.000 1.223 130 P CA -0.366 62.769 63.100 0.058 0.000 0.784 130 P CB 0.704 32.425 31.700 0.034 0.000 0.923 131 K N 2.276 122.717 120.400 0.069 0.000 2.511 131 K HA -0.033 4.287 4.320 0.000 0.000 0.280 131 K C 0.190 176.821 176.600 0.052 0.000 1.008 131 K CA 0.461 56.793 56.287 0.075 0.000 1.050 131 K CB 0.224 32.759 32.500 0.058 0.000 0.889 131 K HN 0.407 nan 8.250 nan 0.000 0.484 132 E N 0.000 120.230 120.200 0.050 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.420 56.400 0.033 0.000 0.976 132 E CB 0.000 29.716 29.700 0.027 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440