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 2aob_1_C DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.602 176.600 0.003 0.000 0.988 56 K CA 0.000 56.307 56.287 0.034 0.000 0.838 56 K CB 0.000 32.527 32.500 0.045 0.000 1.064 57 P HA 0.455 nan 4.420 nan 0.000 0.274 57 P C -0.209 176.928 177.300 -0.270 0.000 1.231 57 P CA -0.213 62.755 63.100 -0.221 0.000 0.790 57 P CB 0.369 31.976 31.700 -0.155 0.000 0.951 58 H N 0.214 119.007 119.070 -0.461 0.000 2.616 58 H HA 0.186 4.742 4.556 0.000 0.000 0.229 58 H C -2.418 172.284 175.328 -1.043 0.000 1.418 58 H CA -1.578 53.799 56.048 -1.118 0.000 1.248 58 H CB 0.441 29.480 29.762 -1.205 0.000 1.822 58 H HN 0.245 nan 8.280 nan 0.000 0.522 59 P HA -0.106 nan 4.420 nan 0.000 0.233 59 P C 1.223 178.354 177.300 -0.283 0.000 1.167 59 P CA 0.518 63.376 63.100 -0.403 0.000 0.770 59 P CB -0.268 31.310 31.700 -0.204 0.000 0.837 60 W N -1.542 119.815 121.300 0.094 0.000 2.937 60 W HA 0.187 4.848 4.660 0.001 0.000 0.245 60 W C -0.051 176.656 176.519 0.315 0.000 1.306 60 W CA -0.623 56.771 57.345 0.082 0.000 1.470 60 W CB -1.169 28.245 29.460 -0.075 0.000 1.132 60 W HN -0.170 nan 8.180 nan 0.000 0.675 61 F N 1.311 121.254 119.950 -0.011 0.000 2.410 61 F HA 0.382 4.909 4.527 0.000 0.000 0.349 61 F C -0.509 175.329 175.800 0.063 0.000 1.117 61 F CA -1.592 56.498 58.000 0.150 0.000 1.104 61 F CB 0.630 39.527 39.000 -0.171 0.000 1.122 61 F HN -0.238 nan 8.300 nan 0.000 0.483 62 F N 4.561 124.140 119.950 -0.618 0.000 2.791 62 F HA 0.333 4.860 4.527 0.001 0.000 0.316 62 F C 1.228 176.699 175.800 -0.548 0.000 1.134 62 F CA 0.246 58.001 58.000 -0.408 0.000 1.222 62 F CB 0.320 39.215 39.000 -0.175 0.000 1.034 62 F HN 0.845 nan 8.300 nan 0.000 0.516 63 G N 1.442 109.586 108.800 -1.094 0.000 2.660 63 G HA2 -0.394 3.566 3.960 0.000 0.000 0.321 63 G HA3 -0.394 3.566 3.960 0.000 0.000 0.321 63 G C 1.020 175.806 174.900 -0.190 0.000 1.246 63 G CA 0.540 45.276 45.100 -0.606 0.000 1.000 63 G HN 0.355 nan 8.290 nan 0.000 0.550 64 K N 0.339 120.704 120.400 -0.058 0.000 2.469 64 K HA 0.356 4.676 4.320 0.000 0.000 0.201 64 K C 1.176 177.777 176.600 0.002 0.000 1.028 64 K CA -0.277 56.007 56.287 -0.005 0.000 1.170 64 K CB 0.264 32.771 32.500 0.013 0.000 0.874 64 K HN 0.475 nan 8.250 nan 0.000 0.507 65 I N 3.460 124.035 120.570 0.008 0.000 2.906 65 I HA -0.089 4.081 4.170 0.000 0.000 0.301 65 I C -2.211 173.911 176.117 0.010 0.000 1.221 65 I CA -1.309 60.007 61.300 0.027 0.000 1.435 65 I CB 0.600 38.636 38.000 0.061 0.000 1.345 65 I HN -0.023 nan 8.210 nan 0.000 0.558 66 P HA 0.070 nan 4.420 nan 0.000 0.272 66 P C 0.091 177.379 177.300 -0.020 0.000 1.223 66 P CA -0.358 62.736 63.100 -0.011 0.000 0.784 66 P CB 0.541 32.235 31.700 -0.010 0.000 0.923 67 R N 2.416 122.884 120.500 -0.053 0.000 2.096 67 R HA -0.241 4.100 4.340 0.000 0.000 0.240 67 R C 1.775 178.049 176.300 -0.043 0.000 1.139 67 R CA 2.259 58.295 56.100 -0.107 0.000 0.952 67 R CB -1.037 29.119 30.300 -0.240 0.000 0.854 67 R HN 0.524 nan 8.270 nan 0.000 0.436 68 A N 0.847 123.649 122.820 -0.030 0.000 1.908 68 A HA -0.201 4.119 4.320 0.000 0.000 0.218 68 A C 2.099 179.690 177.584 0.012 0.000 1.181 68 A CA 1.882 53.919 52.037 0.001 0.000 0.627 68 A CB -0.377 18.621 19.000 -0.004 0.000 0.818 68 A HN 0.299 nan 8.150 nan 0.000 0.445 69 K N -0.399 120.002 120.400 0.003 0.000 2.167 69 K HA 0.205 4.525 4.320 0.000 0.000 0.203 69 K C 2.057 178.650 176.600 -0.011 0.000 1.052 69 K CA 1.082 57.369 56.287 0.000 0.000 0.956 69 K CB -0.415 32.087 32.500 0.003 0.000 0.735 69 K HN 0.377 nan 8.250 nan 0.000 0.451 70 A N 0.818 123.634 122.820 -0.007 0.000 1.902 70 A HA -0.194 4.127 4.320 0.000 0.000 0.217 70 A C 1.912 179.507 177.584 0.018 0.000 1.181 70 A CA 1.727 53.751 52.037 -0.022 0.000 0.623 70 A CB -0.433 18.586 19.000 0.032 0.000 0.818 70 A HN 0.384 nan 8.150 nan 0.000 0.443 71 E N -0.786 119.459 120.200 0.074 0.000 2.077 71 E HA -0.142 4.208 4.350 0.000 0.000 0.193 71 E C 2.396 179.011 176.600 0.026 0.000 0.989 71 E CA 1.291 57.737 56.400 0.077 0.000 0.800 71 E CB -0.213 29.555 29.700 0.113 0.000 0.746 71 E HN 0.787 nan 8.360 nan 0.000 0.452 72 E N 1.317 121.525 120.200 0.014 0.000 2.051 72 E HA -0.227 4.123 4.350 0.000 0.000 0.192 72 E C 1.662 178.255 176.600 -0.011 0.000 0.991 72 E CA 1.624 58.025 56.400 0.002 0.000 0.799 72 E CB -0.703 28.998 29.700 0.002 0.000 0.748 72 E HN 0.288 nan 8.360 nan 0.000 0.449 73 M N -0.398 119.183 119.600 -0.031 0.000 2.059 73 M HA -0.036 4.445 4.480 0.000 0.000 0.259 73 M C 2.521 178.790 176.300 -0.050 0.000 1.072 73 M CA 1.735 57.003 55.300 -0.053 0.000 1.117 73 M CB -0.155 32.376 32.600 -0.115 0.000 1.320 73 M HN 0.352 nan 8.290 nan 0.000 0.408 74 L N -0.287 120.903 121.223 -0.055 0.000 2.083 74 L HA -0.186 4.154 4.340 0.000 0.000 0.209 74 L C 2.733 179.603 176.870 -0.001 0.000 1.083 74 L CA 1.459 56.284 54.840 -0.025 0.000 0.752 74 L CB -0.928 41.126 42.059 -0.009 0.000 0.899 74 L HN 0.502 nan 8.230 nan 0.000 0.433 75 S N 0.263 115.963 115.700 -0.001 0.000 2.440 75 S HA -0.212 4.258 4.470 0.000 0.000 0.240 75 S C 1.659 176.255 174.600 -0.007 0.000 1.014 75 S CA 1.328 59.528 58.200 -0.001 0.000 0.980 75 S CB -0.193 63.008 63.200 0.001 0.000 0.775 75 S HN 0.434 nan 8.310 nan 0.000 0.499 76 K N 0.361 120.756 120.400 -0.008 0.000 2.417 76 K HA 0.201 4.522 4.320 0.000 0.000 0.196 76 K C 0.149 176.744 176.600 -0.009 0.000 1.023 76 K CA -0.086 56.196 56.287 -0.009 0.000 1.122 76 K CB 0.219 32.715 32.500 -0.006 0.000 0.850 76 K HN 0.394 nan 8.250 nan 0.000 0.521 77 Q N 0.467 120.265 119.800 -0.003 0.000 2.288 77 Q HA 0.142 4.482 4.340 0.000 0.000 0.254 77 Q C 1.442 177.428 176.000 -0.023 0.000 0.932 77 Q CA 0.185 55.994 55.803 0.009 0.000 0.902 77 Q CB 1.240 30.001 28.738 0.039 0.000 1.203 77 Q HN 0.254 nan 8.270 nan 0.000 0.415 78 R N 2.843 123.316 120.500 -0.044 0.000 2.083 78 R HA -0.121 4.219 4.340 0.000 0.000 0.237 78 R C 0.205 176.289 176.300 -0.360 0.000 1.137 78 R CA 1.916 57.883 56.100 -0.220 0.000 0.951 78 R CB -0.960 29.197 30.300 -0.240 0.000 0.851 78 R HN 0.742 nan 8.270 nan 0.000 0.434 79 H N -0.033 119.063 119.070 0.043 0.000 2.495 79 H HA 0.356 4.912 4.556 -0.000 0.000 0.348 79 H C -1.038 174.339 175.328 0.082 0.000 1.113 79 H CA -1.134 54.946 56.048 0.054 0.000 1.195 79 H CB 1.433 31.234 29.762 0.065 0.000 1.521 79 H HN 0.328 nan 8.280 nan 0.000 0.509 80 D N 1.548 122.068 120.400 0.199 0.000 2.571 80 D HA 0.115 4.755 4.640 0.000 0.000 0.231 80 D C 1.409 177.873 176.300 0.273 0.000 1.133 80 D CA 2.040 56.191 54.000 0.253 0.000 0.862 80 D CB 0.829 41.800 40.800 0.284 0.000 1.179 80 D HN 0.968 nan 8.370 nan 0.000 0.474 81 G N 1.065 110.023 108.800 0.264 0.000 2.254 81 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 81 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 81 G C 0.501 175.557 174.900 0.259 0.000 1.003 81 G CA 0.211 45.428 45.100 0.196 0.000 0.622 81 G HN 0.898 nan 8.290 nan 0.000 0.507 82 A N 0.523 123.497 122.820 0.257 0.000 2.546 82 A HA 0.599 4.920 4.320 0.000 0.000 0.243 82 A C 0.043 177.809 177.584 0.302 0.000 1.063 82 A CA 1.231 53.420 52.037 0.255 0.000 0.757 82 A CB -0.448 18.651 19.000 0.164 0.000 0.991 82 A HN 1.915 nan 8.150 nan 0.000 0.503 83 F N 0.963 120.959 119.950 0.077 0.000 2.685 83 F HA 0.787 5.315 4.527 0.000 0.000 0.315 83 F C -1.215 174.640 175.800 0.092 0.000 1.126 83 F CA -1.434 56.607 58.000 0.069 0.000 0.950 83 F CB 1.184 40.220 39.000 0.061 0.000 1.360 83 F HN 0.651 nan 8.300 nan 0.000 0.469 84 L N 0.326 121.543 121.223 -0.009 0.000 2.491 84 L HA 0.781 5.121 4.340 0.000 0.000 0.254 84 L C -1.686 175.395 176.870 0.352 0.000 1.048 84 L CA -1.153 53.658 54.840 -0.049 0.000 0.855 84 L CB 1.974 43.877 42.059 -0.260 0.000 1.466 84 L HN 0.744 nan 8.230 nan 0.000 0.409 85 I N 0.950 121.826 120.570 0.509 0.000 2.493 85 I HA 0.747 4.917 4.170 0.000 0.000 0.298 85 I C -0.383 175.996 176.117 0.436 0.000 0.998 85 I CA -0.635 60.994 61.300 0.548 0.000 1.137 85 I CB 1.844 40.231 38.000 0.646 0.000 1.310 85 I HN 0.850 nan 8.210 nan 0.000 0.445 86 R N 3.069 123.808 120.500 0.397 0.000 2.781 86 R HA 0.552 4.892 4.340 0.000 0.000 0.269 86 R C -1.245 175.285 176.300 0.383 0.000 1.025 86 R CA -1.027 55.200 56.100 0.211 0.000 0.914 86 R CB 1.299 31.660 30.300 0.101 0.000 1.236 86 R HN 0.411 nan 8.270 nan 0.000 0.465 87 E N 1.091 121.433 120.200 0.238 0.000 2.413 87 E HA 0.011 4.362 4.350 0.000 0.000 0.263 87 E C -0.383 176.252 176.600 0.058 0.000 1.015 87 E CA 0.000 56.465 56.400 0.108 0.000 0.916 87 E CB 0.943 30.671 29.700 0.046 0.000 0.947 87 E HN 0.445 nan 8.360 nan 0.000 0.440 88 S N 1.979 117.681 115.700 0.003 0.000 2.563 88 S HA -0.089 4.381 4.470 0.000 0.000 0.294 88 S C 1.152 175.744 174.600 -0.013 0.000 1.279 88 S CA 0.039 58.243 58.200 0.006 0.000 1.069 88 S CB 0.355 63.544 63.200 -0.018 0.000 0.828 88 S HN 0.580 nan 8.310 nan 0.000 0.497 89 E N 3.355 123.545 120.200 -0.016 0.000 2.204 89 E HA -0.120 4.230 4.350 0.000 0.000 0.195 89 E C 1.440 178.025 176.600 -0.024 0.000 0.990 89 E CA 1.443 57.828 56.400 -0.024 0.000 0.821 89 E CB -0.195 29.481 29.700 -0.039 0.000 0.750 89 E HN 0.676 nan 8.360 nan 0.000 0.477 90 S N -0.131 115.555 115.700 -0.024 0.000 2.505 90 S HA 0.432 4.902 4.470 0.000 0.000 0.216 90 S C 0.942 175.528 174.600 -0.024 0.000 1.018 90 S CA -0.177 58.010 58.200 -0.022 0.000 0.911 90 S CB 0.917 64.106 63.200 -0.019 0.000 0.818 90 S HN 0.334 nan 8.310 nan 0.000 0.497 91 A N 2.495 125.296 122.820 -0.032 0.000 2.842 91 A HA 0.689 5.009 4.320 0.000 0.000 0.339 91 A C -2.981 174.563 177.584 -0.067 0.000 1.177 91 A CA -1.707 50.306 52.037 -0.041 0.000 0.797 91 A CB 0.131 19.110 19.000 -0.034 0.000 1.094 91 A HN 0.124 nan 8.150 nan 0.000 0.474 92 P HA -0.021 nan 4.420 nan 0.000 0.261 92 P C 1.318 178.560 177.300 -0.098 0.000 1.133 92 P CA 2.818 65.877 63.100 -0.069 0.000 0.756 92 P CB 0.358 32.034 31.700 -0.040 0.000 0.726 93 G N 1.964 110.671 108.800 -0.155 0.000 2.258 93 G HA2 -0.189 3.772 3.960 0.000 0.000 0.233 93 G HA3 -0.189 3.772 3.960 0.000 0.000 0.233 93 G C 0.027 174.721 174.900 -0.343 0.000 1.006 93 G CA -0.049 44.940 45.100 -0.185 0.000 0.620 93 G HN 0.530 nan 8.290 nan 0.000 0.511 94 D N -0.132 120.067 120.400 -0.334 0.000 2.326 94 D HA 0.738 5.379 4.640 0.000 0.000 0.251 94 D C -0.181 175.823 176.300 -0.493 0.000 1.023 94 D CA -0.164 53.670 54.000 -0.277 0.000 0.966 94 D CB 0.966 41.718 40.800 -0.080 0.000 1.156 94 D HN 0.067 nan 8.370 nan 0.000 0.494 95 F N -0.264 119.781 119.950 0.159 0.000 2.538 95 F HA 0.478 5.006 4.527 0.000 0.000 0.325 95 F C 0.431 176.334 175.800 0.171 0.000 1.066 95 F CA -0.694 57.428 58.000 0.202 0.000 0.946 95 F CB 1.727 40.877 39.000 0.250 0.000 1.199 95 F HN -0.040 nan 8.300 nan 0.000 0.473 96 S N 2.223 118.149 115.700 0.377 0.000 2.500 96 S HA 0.629 5.099 4.470 0.000 0.000 0.301 96 S C -1.395 173.415 174.600 0.350 0.000 1.092 96 S CA -0.565 57.816 58.200 0.302 0.000 1.030 96 S CB 1.869 65.194 63.200 0.209 0.000 1.031 96 S HN 0.493 nan 8.310 nan 0.000 0.483 97 L N 2.876 124.309 121.223 0.351 0.000 2.282 97 L HA 0.612 4.952 4.340 0.000 0.000 0.288 97 L C -0.527 176.586 176.870 0.404 0.000 1.033 97 L CA 0.248 55.300 54.840 0.353 0.000 0.807 97 L CB 1.245 43.446 42.059 0.236 0.000 1.209 97 L HN 0.590 nan 8.230 nan 0.000 0.423 98 S N 3.965 119.881 115.700 0.361 0.000 2.449 98 S HA 0.752 5.222 4.470 0.000 0.000 0.310 98 S C -1.032 173.704 174.600 0.226 0.000 1.096 98 S CA -0.526 57.838 58.200 0.274 0.000 1.095 98 S CB 1.684 65.054 63.200 0.283 0.000 1.007 98 S HN 0.544 nan 8.310 nan 0.000 0.474 99 V N 3.972 123.976 119.914 0.150 0.000 2.760 99 V HA 0.547 4.667 4.120 0.000 0.000 0.309 99 V C -0.844 175.335 176.094 0.143 0.000 1.077 99 V CA -1.110 61.309 62.300 0.200 0.000 0.910 99 V CB 2.053 34.016 31.823 0.233 0.000 1.008 99 V HN 0.822 nan 8.190 nan 0.000 0.424 100 K N 5.517 126.015 120.400 0.163 0.000 2.402 100 K HA 0.303 4.624 4.320 0.000 0.000 0.285 100 K C -1.509 175.252 176.600 0.268 0.000 1.054 100 K CA 0.495 56.874 56.287 0.153 0.000 1.001 100 K CB 0.176 32.755 32.500 0.131 0.000 0.946 100 K HN 0.492 nan 8.250 nan 0.000 0.473 101 F N 5.452 125.416 119.950 0.023 0.000 2.671 101 F HA 0.458 4.984 4.527 -0.001 0.000 0.332 101 F C 0.657 176.461 175.800 0.007 0.000 1.189 101 F CA 0.295 58.309 58.000 0.024 0.000 0.988 101 F CB 1.219 40.238 39.000 0.032 0.000 1.258 101 F HN 0.833 nan 8.300 nan 0.000 0.471 102 G N 3.768 112.309 108.800 -0.431 0.000 2.596 102 G HA2 -0.383 3.577 3.960 0.000 0.000 0.304 102 G HA3 -0.383 3.577 3.960 0.000 0.000 0.304 102 G C 0.679 175.497 174.900 -0.137 0.000 1.189 102 G CA 0.567 45.468 45.100 -0.331 0.000 0.986 102 G HN 1.434 nan 8.290 nan 0.000 0.548 103 N N 1.315 119.958 118.700 -0.095 0.000 2.235 103 N HA 0.501 5.241 4.740 0.000 0.000 0.209 103 N C 0.482 175.979 175.510 -0.022 0.000 1.122 103 N CA 1.649 54.668 53.050 -0.052 0.000 0.845 103 N CB -0.234 38.225 38.487 -0.047 0.000 1.004 103 N HN 1.145 nan 8.380 nan 0.000 0.499 104 D N -2.569 117.827 120.400 -0.006 0.000 2.758 104 D HA 0.646 5.286 4.640 0.000 0.000 0.279 104 D C -1.168 175.143 176.300 0.018 0.000 1.111 104 D CA -0.766 53.239 54.000 0.009 0.000 1.109 104 D CB 1.320 42.127 40.800 0.011 0.000 1.428 104 D HN -0.071 nan 8.370 nan 0.000 0.586 105 V N 0.291 120.189 119.914 -0.027 0.000 2.482 105 V HA 0.323 4.443 4.120 0.000 0.000 0.295 105 V C -0.827 175.087 176.094 -0.300 0.000 1.026 105 V CA -0.742 61.492 62.300 -0.109 0.000 0.856 105 V CB 1.202 32.967 31.823 -0.096 0.000 1.001 105 V HN 0.441 nan 8.190 nan 0.000 0.424 106 Q N 3.909 123.550 119.800 -0.265 0.000 2.235 106 Q HA 0.516 4.856 4.340 0.000 0.000 0.250 106 Q C -0.979 174.688 176.000 -0.555 0.000 0.909 106 Q CA -0.604 54.977 55.803 -0.370 0.000 0.910 106 Q CB 1.557 30.154 28.738 -0.236 0.000 1.223 106 Q HN 0.674 nan 8.270 nan 0.000 0.432 107 H N 2.026 120.989 119.070 -0.177 0.000 2.489 107 H HA 0.360 4.917 4.556 0.001 0.000 0.343 107 H C -0.997 174.176 175.328 -0.259 0.000 1.086 107 H CA -0.365 55.639 56.048 -0.073 0.000 1.198 107 H CB 0.662 30.412 29.762 -0.019 0.000 1.490 107 H HN 0.461 nan 8.280 nan 0.000 0.504 108 F N 1.434 121.469 119.950 0.141 0.000 2.469 108 F HA 0.319 4.846 4.527 -0.000 0.000 0.332 108 F C 0.816 176.683 175.800 0.113 0.000 1.103 108 F CA -0.917 57.143 58.000 0.100 0.000 0.979 108 F CB 1.674 40.715 39.000 0.069 0.000 1.137 108 F HN 0.156 nan 8.300 nan 0.000 0.463 109 K N 1.949 122.497 120.400 0.246 0.000 2.249 109 K HA 0.374 4.694 4.320 0.000 0.000 0.280 109 K C -0.780 175.918 176.600 0.162 0.000 1.033 109 K CA -0.560 55.831 56.287 0.174 0.000 0.946 109 K CB 1.455 34.013 32.500 0.097 0.000 1.005 109 K HN 0.340 nan 8.250 nan 0.000 0.469 110 V N 5.904 125.924 119.914 0.176 0.000 2.387 110 V HA 0.063 4.184 4.120 0.000 0.000 0.260 110 V C 0.390 176.479 176.094 -0.010 0.000 1.054 110 V CA -0.263 62.114 62.300 0.128 0.000 0.967 110 V CB -0.194 31.791 31.823 0.271 0.000 1.036 110 V HN 0.559 nan 8.190 nan 0.000 0.481 111 L N 6.634 127.685 121.223 -0.286 0.000 2.417 111 L HA 0.533 4.873 4.340 0.000 0.000 0.268 111 L C 0.436 176.849 176.870 -0.761 0.000 1.158 111 L CA -0.338 54.142 54.840 -0.601 0.000 0.819 111 L CB 0.396 41.858 42.059 -0.994 0.000 1.112 111 L HN 0.506 nan 8.230 nan 0.000 0.458 112 R N 1.207 121.439 120.500 -0.446 0.000 2.750 112 R HA 0.404 4.744 4.340 0.000 0.000 0.281 112 R C -1.011 175.339 176.300 0.083 0.000 0.972 112 R CA -0.874 55.091 56.100 -0.226 0.000 0.912 112 R CB 1.953 32.134 30.300 -0.198 0.000 1.187 112 R HN 0.677 nan 8.270 nan 0.000 0.464 113 D N -0.429 120.125 120.400 0.257 0.000 2.564 113 D HA 0.211 4.851 4.640 0.000 0.000 0.273 113 D C 1.117 177.453 176.300 0.060 0.000 1.192 113 D CA -0.537 53.590 54.000 0.210 0.000 1.080 113 D CB 0.049 40.973 40.800 0.207 0.000 1.160 113 D HN 0.425 nan 8.370 nan 0.000 0.607 114 G N -1.160 107.661 108.800 0.035 0.000 2.471 114 G HA2 0.012 3.972 3.960 0.000 0.000 0.219 114 G HA3 0.012 3.972 3.960 0.000 0.000 0.219 114 G C 1.186 176.084 174.900 -0.002 0.000 1.125 114 G CA 0.821 45.927 45.100 0.010 0.000 0.775 114 G HN 0.635 nan 8.290 nan 0.000 0.548 115 A N -0.588 122.230 122.820 -0.003 0.000 2.275 115 A HA 0.500 4.820 4.320 0.000 0.000 0.212 115 A C 1.930 179.503 177.584 -0.019 0.000 1.201 115 A CA 1.169 53.200 52.037 -0.009 0.000 0.843 115 A CB -0.240 18.754 19.000 -0.011 0.000 0.873 115 A HN 1.485 nan 8.150 nan 0.000 0.492 116 G N -0.398 108.377 108.800 -0.042 0.000 2.141 116 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 116 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 116 G C 0.119 174.896 174.900 -0.205 0.000 0.982 116 G CA 0.304 45.335 45.100 -0.115 0.000 0.662 116 G HN 0.385 nan 8.290 nan 0.000 0.527 117 K N -0.309 120.042 120.400 -0.081 0.000 2.168 117 K HA 0.497 4.817 4.320 0.000 0.000 0.258 117 K C -0.087 176.484 176.600 -0.048 0.000 1.010 117 K CA -0.235 56.049 56.287 -0.004 0.000 0.929 117 K CB 0.499 33.054 32.500 0.091 0.000 0.998 117 K HN 0.272 nan 8.250 nan 0.000 0.479 118 Y N 1.094 121.497 120.300 0.172 0.000 2.387 118 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 118 Y C 0.122 176.153 175.900 0.218 0.000 1.067 118 Y CA -0.663 57.498 58.100 0.100 0.000 1.114 118 Y CB 1.042 39.508 38.460 0.009 0.000 1.208 118 Y HN 0.521 nan 8.280 nan 0.000 0.458 119 F N -1.035 118.980 119.950 0.109 0.000 2.770 119 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 119 F C -1.272 174.559 175.800 0.052 0.000 1.154 119 F CA -1.244 56.768 58.000 0.020 0.000 0.923 119 F CB 0.837 39.806 39.000 -0.052 0.000 1.301 119 F HN 0.261 nan 8.300 nan 0.000 0.449 120 L N 0.824 122.130 121.223 0.140 0.000 2.470 120 L HA 0.242 4.582 4.340 0.000 0.000 0.219 120 L C -0.557 176.560 176.870 0.413 0.000 1.071 120 L CA 0.114 55.053 54.840 0.164 0.000 0.850 120 L CB 0.405 42.515 42.059 0.085 0.000 1.040 120 L HN 0.735 nan 8.230 nan 0.000 0.475 121 W N -1.718 119.728 121.300 0.242 0.000 3.248 121 W HA 0.476 5.137 4.660 0.001 0.000 0.311 121 W C -1.597 175.032 176.519 0.183 0.000 1.258 121 W CA -1.134 56.340 57.345 0.215 0.000 1.191 121 W CB 0.652 30.168 29.460 0.095 0.000 1.389 121 W HN -0.487 nan 8.180 nan 0.000 0.561 122 V N 3.577 123.613 119.914 0.204 0.000 2.415 122 V HA 0.028 4.149 4.120 0.000 0.000 0.267 122 V C 0.572 176.425 176.094 -0.402 0.000 1.042 122 V CA -0.332 61.844 62.300 -0.207 0.000 1.000 122 V CB 0.633 32.355 31.823 -0.168 0.000 1.015 122 V HN 0.402 nan 8.190 nan 0.000 0.478 123 V N 7.353 126.790 119.914 -0.795 0.000 2.338 123 V HA 0.466 4.587 4.120 0.000 0.000 0.255 123 V C 0.036 175.564 176.094 -0.944 0.000 1.082 123 V CA 0.181 61.803 62.300 -1.131 0.000 0.951 123 V CB -0.234 30.599 31.823 -1.650 0.000 1.102 123 V HN 0.935 nan 8.190 nan 0.000 0.489 124 K N 5.316 125.175 120.400 -0.902 0.000 2.509 124 K HA 0.686 5.006 4.320 0.000 0.000 0.266 124 K C -1.654 174.435 176.600 -0.852 0.000 0.987 124 K CA -0.565 55.246 56.287 -0.794 0.000 0.868 124 K CB 2.645 34.941 32.500 -0.339 0.000 1.421 124 K HN 0.528 nan 8.250 nan 0.000 0.444 125 F N 0.306 120.249 119.950 -0.011 0.000 2.576 125 F HA 0.337 4.865 4.527 0.001 0.000 0.313 125 F C 1.109 176.920 175.800 0.018 0.000 1.078 125 F CA -0.970 57.040 58.000 0.015 0.000 0.921 125 F CB 1.547 40.556 39.000 0.014 0.000 1.232 125 F HN 0.419 nan 8.300 nan 0.000 0.459 126 N N 0.372 119.197 118.700 0.209 0.000 2.457 126 N HA -0.024 4.716 4.740 0.000 0.000 0.180 126 N C -0.049 175.526 175.510 0.109 0.000 1.050 126 N CA 0.577 53.698 53.050 0.119 0.000 0.906 126 N CB 0.286 38.827 38.487 0.090 0.000 0.968 126 N HN 0.620 nan 8.380 nan 0.000 0.445 127 S N -1.306 114.475 115.700 0.134 0.000 2.596 127 S HA 0.328 4.798 4.470 0.000 0.000 0.270 127 S C 0.520 175.162 174.600 0.069 0.000 1.155 127 S CA -0.716 57.534 58.200 0.083 0.000 0.827 127 S CB 1.100 64.335 63.200 0.058 0.000 1.130 127 S HN -0.220 nan 8.310 nan 0.000 0.467 128 L N 1.812 123.058 121.223 0.039 0.000 2.127 128 L HA 0.005 4.345 4.340 0.000 0.000 0.211 128 L C 2.421 179.276 176.870 -0.026 0.000 1.089 128 L CA 1.804 56.651 54.840 0.012 0.000 0.757 128 L CB -1.674 40.394 42.059 0.014 0.000 0.899 128 L HN 0.914 nan 8.230 nan 0.000 0.434 129 N N -0.002 118.691 118.700 -0.011 0.000 2.142 129 N HA -0.176 4.564 4.740 0.000 0.000 0.186 129 N C 1.752 177.232 175.510 -0.051 0.000 1.023 129 N CA 1.282 54.320 53.050 -0.020 0.000 0.852 129 N CB 0.108 38.596 38.487 0.002 0.000 0.998 129 N HN 0.411 nan 8.380 nan 0.000 0.424 130 E N 0.216 120.390 120.200 -0.043 0.000 2.085 130 E HA -0.192 4.158 4.350 0.000 0.000 0.194 130 E C 2.047 178.370 176.600 -0.461 0.000 0.994 130 E CA 0.845 57.195 56.400 -0.083 0.000 0.801 130 E CB -0.226 29.536 29.700 0.103 0.000 0.743 130 E HN 0.345 nan 8.360 nan 0.000 0.453 131 L N 0.782 121.637 121.223 -0.614 0.000 2.012 131 L HA -0.219 4.121 4.340 0.000 0.000 0.210 131 L C 2.373 179.021 176.870 -0.369 0.000 1.073 131 L CA 1.112 55.391 54.840 -0.936 0.000 0.748 131 L CB -0.137 41.727 42.059 -0.326 0.000 0.891 131 L HN 0.006 nan 8.230 nan 0.000 0.431 132 V N -0.177 119.641 119.914 -0.159 0.000 2.287 132 V HA -0.338 3.782 4.120 0.000 0.000 0.248 132 V C 2.217 178.298 176.094 -0.022 0.000 1.053 132 V CA 2.162 64.441 62.300 -0.035 0.000 1.027 132 V CB -0.673 31.139 31.823 -0.019 0.000 0.646 132 V HN 0.546 nan 8.190 nan 0.000 0.447 133 D N -1.227 119.138 120.400 -0.057 0.000 2.117 133 D HA -0.227 4.414 4.640 0.000 0.000 0.197 133 D C 1.976 178.277 176.300 0.002 0.000 0.987 133 D CA 1.385 55.375 54.000 -0.017 0.000 0.829 133 D CB -0.225 40.573 40.800 -0.003 0.000 0.961 133 D HN 0.539 nan 8.370 nan 0.000 0.460 134 Y N 0.224 120.406 120.300 -0.196 0.000 2.165 134 Y HA -0.193 4.356 4.550 -0.000 0.000 0.286 134 Y C 1.881 177.672 175.900 -0.182 0.000 1.155 134 Y CA 1.764 59.755 58.100 -0.182 0.000 1.164 134 Y CB -0.164 38.125 38.460 -0.285 0.000 0.978 134 Y HN 0.183 nan 8.280 nan 0.000 0.513 135 H N -0.128 118.990 119.070 0.081 0.000 2.524 135 H HA 0.192 4.748 4.556 0.000 0.000 0.280 135 H C 1.801 177.181 175.328 0.087 0.000 1.018 135 H CA 0.265 56.358 56.048 0.076 0.000 1.165 135 H CB 0.154 29.982 29.762 0.110 0.000 1.411 135 H HN 0.409 nan 8.280 nan 0.000 0.569 136 R N 0.156 120.717 120.500 0.102 0.000 2.115 136 R HA -0.055 4.286 4.340 0.000 0.000 0.226 136 R C 1.939 178.236 176.300 -0.005 0.000 1.100 136 R CA 1.482 57.626 56.100 0.074 0.000 0.980 136 R CB 0.349 30.655 30.300 0.010 0.000 0.875 136 R HN 0.179 nan 8.270 nan 0.000 0.445 137 S N -2.059 113.587 115.700 -0.090 0.000 2.540 137 S HA 0.173 4.643 4.470 0.000 0.000 0.222 137 S C 0.381 174.945 174.600 -0.060 0.000 1.008 137 S CA -0.472 57.573 58.200 -0.258 0.000 0.939 137 S CB 0.947 63.998 63.200 -0.247 0.000 0.865 137 S HN -0.116 nan 8.310 nan 0.000 0.499 138 T N 2.096 116.693 114.554 0.072 0.000 2.841 138 T HA 0.525 4.876 4.350 0.000 0.000 0.283 138 T C -0.434 174.479 174.700 0.355 0.000 1.000 138 T CA -0.344 61.821 62.100 0.109 0.000 0.977 138 T CB 1.776 70.391 68.868 -0.422 0.000 0.979 138 T HN 0.223 nan 8.240 nan 0.000 0.446 139 S N 1.302 117.126 115.700 0.207 0.000 2.558 139 S HA 0.057 4.527 4.470 0.000 0.000 0.288 139 S C 1.694 176.336 174.600 0.070 0.000 1.318 139 S CA -0.463 57.694 58.200 -0.073 0.000 1.056 139 S CB 0.220 63.299 63.200 -0.203 0.000 0.853 139 S HN 0.617 nan 8.310 nan 0.000 0.505 140 V N 2.647 122.497 119.914 -0.106 0.000 3.306 140 V HA 0.216 4.336 4.120 0.000 0.000 0.264 140 V C 0.923 176.908 176.094 -0.182 0.000 1.149 140 V CA 0.714 62.839 62.300 -0.291 0.000 1.143 140 V CB -0.533 31.103 31.823 -0.311 0.000 0.767 140 V HN 0.613 nan 8.190 nan 0.000 0.476 141 S N 0.807 116.424 115.700 -0.137 0.000 2.565 141 S HA 0.514 4.984 4.470 0.000 0.000 0.290 141 S C 1.011 175.569 174.600 -0.070 0.000 1.150 141 S CA -0.463 57.675 58.200 -0.104 0.000 1.058 141 S CB 1.681 64.811 63.200 -0.116 0.000 1.032 141 S HN 0.684 nan 8.310 nan 0.000 0.510 142 R N 2.507 122.976 120.500 -0.050 0.000 2.297 142 R HA 0.252 4.593 4.340 0.000 0.000 0.197 142 R C 0.820 177.100 176.300 -0.033 0.000 0.943 142 R CA 1.033 57.114 56.100 -0.031 0.000 1.038 142 R CB -0.462 29.824 30.300 -0.022 0.000 0.957 142 R HN 0.740 nan 8.270 nan 0.000 0.484 143 N N -0.254 118.419 118.700 -0.044 0.000 2.082 143 N HA 0.028 4.768 4.740 0.000 0.000 0.228 143 N C -0.702 174.778 175.510 -0.051 0.000 1.341 143 N CA -0.418 52.608 53.050 -0.039 0.000 0.873 143 N CB 0.598 39.066 38.487 -0.031 0.000 1.137 143 N HN 0.173 nan 8.380 nan 0.000 0.505 144 Q N 0.402 120.157 119.800 -0.075 0.000 2.484 144 Q HA 0.366 4.706 4.340 0.000 0.000 0.285 144 Q C -1.221 174.686 176.000 -0.155 0.000 1.097 144 Q CA -0.875 54.872 55.803 -0.093 0.000 0.802 144 Q CB 1.470 30.155 28.738 -0.088 0.000 1.444 144 Q HN -0.090 nan 8.270 nan 0.000 0.429 145 Q N 1.499 121.185 119.800 -0.190 0.000 2.349 145 Q HA 0.524 4.864 4.340 0.000 0.000 0.254 145 Q C -0.885 174.809 176.000 -0.510 0.000 0.980 145 Q CA 0.174 55.753 55.803 -0.374 0.000 0.924 145 Q CB 0.626 29.214 28.738 -0.251 0.000 1.209 145 Q HN 0.522 nan 8.270 nan 0.000 0.445 146 I N 3.960 124.119 120.570 -0.685 0.000 2.529 146 I HA 0.324 4.494 4.170 0.000 0.000 0.284 146 I C -0.858 174.955 176.117 -0.507 0.000 1.088 146 I CA -0.531 60.494 61.300 -0.458 0.000 1.062 146 I CB 1.119 38.981 38.000 -0.229 0.000 1.218 146 I HN 0.348 nan 8.210 nan 0.000 0.442 147 F N 5.282 125.234 119.950 0.002 0.000 2.450 147 F HA 0.493 5.021 4.527 0.001 0.000 0.332 147 F C 0.397 176.202 175.800 0.009 0.000 1.093 147 F CA -0.973 57.033 58.000 0.011 0.000 1.003 147 F CB 1.399 40.399 39.000 0.000 0.000 1.151 147 F HN 0.136 nan 8.300 nan 0.000 0.474 148 L N 4.435 125.776 121.223 0.196 0.000 2.477 148 L HA 0.259 4.599 4.340 0.000 0.000 0.272 148 L C 0.022 176.951 176.870 0.098 0.000 1.157 148 L CA 0.299 55.204 54.840 0.109 0.000 0.889 148 L CB 0.028 42.145 42.059 0.097 0.000 1.158 148 L HN 0.652 nan 8.230 nan 0.000 0.473 149 R N 1.952 122.492 120.500 0.068 0.000 2.803 149 R HA 0.371 4.711 4.340 0.000 0.000 0.276 149 R C -1.083 175.236 176.300 0.032 0.000 0.978 149 R CA -1.152 54.979 56.100 0.052 0.000 0.939 149 R CB 1.851 32.185 30.300 0.056 0.000 1.179 149 R HN 0.471 nan 8.270 nan 0.000 0.472 150 D N 1.780 122.194 120.400 0.024 0.000 2.414 150 D HA 0.085 4.725 4.640 0.000 0.000 0.242 150 D C 0.952 177.261 176.300 0.014 0.000 1.129 150 D CA 0.282 54.292 54.000 0.016 0.000 0.885 150 D CB 0.919 41.726 40.800 0.012 0.000 1.198 150 D HN 0.273 nan 8.370 nan 0.000 0.437 151 I N 0.000 120.576 120.570 0.011 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.305 61.300 0.008 0.000 1.566 151 I CB 0.000 38.004 38.000 0.006 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494