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 3e9g_1_B DATA FIRST_RESID 7 DATA SEQUENCE EFALGGRCLA FHGPLMYEAK ILKIWDPSSK MYTSIXXXXX XXXXXXXXXX DATA SEQUENCE KPQKLGEDES IPEEIINGKC FFIHYQGWKS SWDEWVGYDR IRAYNEENIA DATA SEQUENCE MKKRLANEAK EAKKSLLEHH HHHH 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.428 176.600 -0.286 0.000 1.382 7 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 7 E CB 0.000 29.773 29.700 0.122 0.000 0.812 8 F N 0.546 120.549 119.950 0.088 0.000 2.522 8 F HA 0.781 5.308 4.527 -0.001 0.000 0.324 8 F C 0.163 176.031 175.800 0.112 0.000 1.077 8 F CA -0.499 57.533 58.000 0.053 0.000 0.944 8 F CB 2.153 41.127 39.000 -0.043 0.000 1.175 8 F HN 0.464 nan 8.300 nan 0.000 0.468 9 A N 2.297 125.272 122.820 0.258 0.000 2.594 9 A HA 0.638 4.957 4.320 -0.001 0.000 0.295 9 A C -1.266 176.422 177.584 0.173 0.000 1.071 9 A CA -0.838 51.319 52.037 0.200 0.000 0.685 9 A CB 1.099 20.171 19.000 0.120 0.000 1.285 9 A HN 0.758 nan 8.150 nan 0.000 0.405 10 L N 1.559 122.880 121.223 0.163 0.000 2.578 10 L HA 0.251 4.590 4.340 -0.001 0.000 0.279 10 L C 1.620 178.541 176.870 0.085 0.000 1.227 10 L CA 1.914 56.835 54.840 0.135 0.000 0.900 10 L CB 0.259 42.392 42.059 0.123 0.000 1.144 10 L HN 1.626 nan 8.230 nan 0.000 0.496 11 G N 2.377 111.217 108.800 0.067 0.000 2.184 11 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 11 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 11 G C 0.554 175.457 174.900 0.005 0.000 0.975 11 G CA 0.037 45.153 45.100 0.027 0.000 0.642 11 G HN 1.007 nan 8.290 nan 0.000 0.536 12 G N -0.649 108.164 108.800 0.022 0.000 2.562 12 G HA2 0.595 4.554 3.960 -0.001 0.000 0.275 12 G HA3 0.595 4.554 3.960 -0.001 0.000 0.275 12 G C 0.243 175.119 174.900 -0.040 0.000 1.196 12 G CA -0.560 44.532 45.100 -0.013 0.000 0.908 12 G HN 0.518 nan 8.290 nan 0.000 0.524 13 R N -1.553 118.884 120.500 -0.104 0.000 2.528 13 R HA 0.572 4.912 4.340 -0.001 0.000 0.271 13 R C -0.098 176.198 176.300 -0.008 0.000 1.056 13 R CA -0.198 55.818 56.100 -0.139 0.000 1.117 13 R CB 1.004 31.048 30.300 -0.426 0.000 1.085 13 R HN 0.774 nan 8.270 nan 0.000 0.530 14 C N -0.726 118.610 119.300 0.061 0.000 3.311 14 C HA 0.604 5.063 4.460 -0.001 0.000 0.325 14 C C -1.249 173.828 174.990 0.146 0.000 1.352 14 C CA -1.209 57.899 59.018 0.150 0.000 1.308 14 C CB 0.500 28.338 27.740 0.165 0.000 1.619 14 C HN 0.680 nan 8.230 nan 0.000 0.469 15 L N 2.142 123.429 121.223 0.107 0.000 2.319 15 L HA 0.765 5.104 4.340 -0.001 0.000 0.281 15 L C 0.323 177.179 176.870 -0.023 0.000 1.005 15 L CA -0.238 54.604 54.840 0.004 0.000 0.828 15 L CB 1.441 43.438 42.059 -0.103 0.000 1.227 15 L HN 1.102 nan 8.230 nan 0.000 0.415 16 A N 2.977 125.785 122.820 -0.020 0.000 2.401 16 A HA 0.797 5.116 4.320 -0.001 0.000 0.310 16 A C -1.113 176.540 177.584 0.116 0.000 1.075 16 A CA -0.460 51.614 52.037 0.063 0.000 0.746 16 A CB 0.980 20.022 19.000 0.070 0.000 1.277 16 A HN 0.472 nan 8.150 nan 0.000 0.425 17 F N 1.962 122.032 119.950 0.200 0.000 2.427 17 F HA 0.291 4.817 4.527 -0.001 0.000 0.352 17 F C 0.932 176.920 175.800 0.314 0.000 1.100 17 F CA 0.842 58.974 58.000 0.219 0.000 1.191 17 F CB 0.770 39.845 39.000 0.125 0.000 1.128 17 F HN 0.583 nan 8.300 nan 0.000 0.533 18 H N 3.171 122.521 119.070 0.466 0.000 2.887 18 H HA 0.426 4.981 4.556 -0.001 0.000 0.300 18 H C 0.350 175.857 175.328 0.299 0.000 1.038 18 H CA 0.425 56.643 56.048 0.283 0.000 1.352 18 H CB 0.734 30.471 29.762 -0.042 0.000 1.473 18 H HN 0.818 nan 8.280 nan 0.000 0.503 19 G N 5.929 114.764 108.800 0.059 0.000 2.525 19 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 19 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 19 G C -1.662 173.363 174.900 0.209 0.000 1.238 19 G CA -0.017 45.149 45.100 0.109 0.000 0.926 19 G HN 0.515 nan 8.290 nan 0.000 0.574 20 P HA 0.265 nan 4.420 nan 0.000 0.240 20 P C 0.750 178.248 177.300 0.329 0.000 1.190 20 P CA 0.657 63.879 63.100 0.203 0.000 0.781 20 P CB 0.191 31.956 31.700 0.108 0.000 0.931 21 L N -0.549 120.839 121.223 0.275 0.000 2.313 21 L HA 0.496 4.836 4.340 -0.001 0.000 0.268 21 L C 0.611 177.352 176.870 -0.215 0.000 1.010 21 L CA -1.307 53.548 54.840 0.025 0.000 0.814 21 L CB 1.410 43.387 42.059 -0.136 0.000 1.304 21 L HN -0.243 nan 8.230 nan 0.000 0.441 22 M N 0.682 119.923 119.600 -0.598 0.000 2.367 22 M HA 0.467 4.947 4.480 -0.001 0.000 0.339 22 M C -1.540 174.298 176.300 -0.769 0.000 1.177 22 M CA -0.212 54.679 55.300 -0.683 0.000 1.068 22 M CB 1.340 33.494 32.600 -0.743 0.000 1.602 22 M HN 0.258 nan 8.290 nan 0.000 0.457 23 Y N -0.816 119.425 120.300 -0.098 0.000 2.534 23 Y HA 0.302 4.851 4.550 -0.001 0.000 0.345 23 Y C -0.314 175.546 175.900 -0.065 0.000 1.031 23 Y CA -1.087 56.982 58.100 -0.052 0.000 1.022 23 Y CB 1.374 39.787 38.460 -0.079 0.000 1.292 23 Y HN 0.552 nan 8.280 nan 0.000 0.459 24 E N 1.746 122.008 120.200 0.103 0.000 2.344 24 E HA 0.584 4.933 4.350 -0.001 0.000 0.270 24 E C -0.998 175.555 176.600 -0.079 0.000 1.021 24 E CA -0.028 56.408 56.400 0.060 0.000 0.887 24 E CB 0.686 30.447 29.700 0.102 0.000 0.997 24 E HN 0.736 nan 8.360 nan 0.000 0.429 25 A N 4.658 127.395 122.820 -0.138 0.000 2.532 25 A HA 0.560 4.880 4.320 -0.001 0.000 0.290 25 A C -1.198 176.278 177.584 -0.182 0.000 1.143 25 A CA -0.779 51.076 52.037 -0.303 0.000 0.728 25 A CB 1.746 20.386 19.000 -0.600 0.000 1.317 25 A HN 0.575 nan 8.150 nan 0.000 0.414 26 K N 0.963 121.262 120.400 -0.169 0.000 2.324 26 K HA 0.630 4.949 4.320 -0.001 0.000 0.253 26 K C -1.393 175.156 176.600 -0.084 0.000 0.932 26 K CA -0.541 55.693 56.287 -0.088 0.000 0.799 26 K CB 1.121 33.597 32.500 -0.039 0.000 1.154 26 K HN 0.637 nan 8.250 nan 0.000 0.425 27 I N 6.456 127.011 120.570 -0.024 0.000 2.379 27 I HA 0.026 4.195 4.170 -0.001 0.000 0.290 27 I C 0.968 177.116 176.117 0.052 0.000 1.063 27 I CA -0.080 61.239 61.300 0.030 0.000 1.351 27 I CB 0.682 38.758 38.000 0.126 0.000 1.410 27 I HN 0.596 nan 8.210 nan 0.000 0.505 28 L N 5.962 127.212 121.223 0.045 0.000 2.463 28 L HA 0.245 4.584 4.340 -0.001 0.000 0.219 28 L C 0.386 177.313 176.870 0.096 0.000 1.088 28 L CA 0.532 55.419 54.840 0.078 0.000 0.849 28 L CB -0.157 41.977 42.059 0.126 0.000 1.012 28 L HN 0.556 nan 8.230 nan 0.000 0.468 29 K N 0.329 120.786 120.400 0.096 0.000 2.546 29 K HA 0.577 4.896 4.320 -0.001 0.000 0.264 29 K C -1.300 175.453 176.600 0.255 0.000 0.937 29 K CA -0.501 55.862 56.287 0.127 0.000 0.833 29 K CB 3.080 35.488 32.500 -0.153 0.000 1.378 29 K HN -0.135 nan 8.250 nan 0.000 0.432 30 I N 1.840 122.608 120.570 0.330 0.000 2.418 30 I HA 0.313 4.482 4.170 -0.001 0.000 0.287 30 I C -0.903 175.413 176.117 0.331 0.000 1.008 30 I CA -0.709 60.742 61.300 0.253 0.000 1.104 30 I CB 1.253 39.382 38.000 0.214 0.000 1.264 30 I HN 0.534 nan 8.210 nan 0.000 0.438 31 W N 7.422 128.738 121.300 0.026 0.000 2.361 31 W HA 0.296 4.955 4.660 -0.002 0.000 0.309 31 W C -1.048 175.398 176.519 -0.121 0.000 1.122 31 W CA -0.296 57.044 57.345 -0.009 0.000 1.208 31 W CB 1.474 30.809 29.460 -0.207 0.000 1.246 31 W HN 0.488 nan 8.180 nan 0.000 0.490 32 D N 8.653 128.651 120.400 -0.671 0.000 2.359 32 D HA 0.131 4.770 4.640 -0.001 0.000 0.230 32 D C -1.339 174.346 176.300 -1.024 0.000 1.118 32 D CA -2.029 51.599 54.000 -0.620 0.000 0.844 32 D CB 2.068 42.630 40.800 -0.397 0.000 1.059 32 D HN 0.179 nan 8.370 nan 0.000 0.493 33 P HA -0.125 nan 4.420 nan 0.000 0.226 33 P C 1.153 178.315 177.300 -0.229 0.000 1.153 33 P CA 0.672 63.594 63.100 -0.296 0.000 0.777 33 P CB 0.358 32.057 31.700 -0.001 0.000 0.794 34 S N 0.186 115.741 115.700 -0.242 0.000 2.404 34 S HA -0.058 4.412 4.470 -0.001 0.000 0.223 34 S C 2.167 176.650 174.600 -0.195 0.000 1.040 34 S CA 1.145 59.248 58.200 -0.161 0.000 0.957 34 S CB -1.334 61.798 63.200 -0.114 0.000 0.826 34 S HN 0.260 nan 8.310 nan 0.000 0.491 35 S N 1.223 116.755 115.700 -0.280 0.000 2.496 35 S HA 0.221 4.690 4.470 -0.001 0.000 0.224 35 S C 0.609 175.001 174.600 -0.347 0.000 0.996 35 S CA 0.187 58.228 58.200 -0.264 0.000 0.927 35 S CB -0.743 62.306 63.200 -0.252 0.000 0.774 35 S HN 0.550 nan 8.310 nan 0.000 0.524 36 K N 0.402 120.447 120.400 -0.592 0.000 3.096 36 K HA -0.129 4.191 4.320 -0.001 0.000 0.266 36 K C -0.690 175.452 176.600 -0.764 0.000 1.043 36 K CA 0.868 56.700 56.287 -0.759 0.000 0.758 36 K CB -1.833 30.598 32.500 -0.114 0.000 1.260 36 K HN 0.552 nan 8.250 nan 0.000 0.481 37 M N 0.147 119.193 119.600 -0.924 0.000 2.593 37 M HA 0.498 4.977 4.480 -0.001 0.000 0.290 37 M C -0.709 175.417 176.300 -0.291 0.000 1.244 37 M CA -1.121 53.922 55.300 -0.428 0.000 0.857 37 M CB 2.152 34.576 32.600 -0.293 0.000 1.738 37 M HN 0.134 nan 8.290 nan 0.000 0.461 38 Y N -1.274 119.058 120.300 0.054 0.000 2.545 38 Y HA 0.883 5.433 4.550 -0.000 0.000 0.348 38 Y C -0.613 175.365 175.900 0.130 0.000 1.002 38 Y CA -1.168 57.044 58.100 0.185 0.000 1.039 38 Y CB 0.793 39.573 38.460 0.533 0.000 1.271 38 Y HN 0.686 nan 8.280 nan 0.000 0.467 39 T N -0.031 114.714 114.554 0.318 0.000 2.929 39 T HA 0.815 5.164 4.350 -0.001 0.000 0.284 39 T C -0.108 174.802 174.700 0.349 0.000 1.014 39 T CA -0.246 61.985 62.100 0.218 0.000 1.051 39 T CB 1.451 70.396 68.868 0.128 0.000 1.028 39 T HN 1.043 nan 8.240 nan 0.000 0.485 40 S N 0.910 116.762 115.700 0.252 0.000 2.911 40 S HA 0.853 5.323 4.470 -0.001 0.000 0.319 40 S C -0.433 174.244 174.600 0.129 0.000 1.154 40 S CA -1.080 57.250 58.200 0.218 0.000 0.857 40 S CB 0.554 63.910 63.200 0.260 0.000 1.279 40 S HN 1.097 nan 8.310 nan 0.000 0.593 58 P HA -0.046 nan 4.420 nan 0.000 0.266 58 P C -1.350 175.833 177.300 -0.195 0.000 1.195 58 P CA 0.061 63.082 63.100 -0.132 0.000 0.768 58 P CB 0.433 32.064 31.700 -0.114 0.000 0.838 59 Q N 0.529 120.121 119.800 -0.347 0.000 2.377 59 Q HA 0.477 4.816 4.340 -0.001 0.000 0.279 59 Q C -0.997 174.762 176.000 -0.402 0.000 1.049 59 Q CA -1.308 54.281 55.803 -0.357 0.000 0.825 59 Q CB 1.680 30.204 28.738 -0.357 0.000 1.401 59 Q HN 0.079 nan 8.270 nan 0.000 0.404 60 K N 1.367 121.662 120.400 -0.174 0.000 2.180 60 K HA 0.297 4.617 4.320 -0.001 0.000 0.251 60 K C 0.024 176.681 176.600 0.096 0.000 1.014 60 K CA -0.413 55.865 56.287 -0.015 0.000 0.913 60 K CB 0.476 32.981 32.500 0.009 0.000 1.008 60 K HN 0.610 nan 8.250 nan 0.000 0.490 61 L N 1.555 122.934 121.223 0.260 0.000 2.462 61 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 61 L C 1.242 178.204 176.870 0.153 0.000 1.166 61 L CA -0.106 54.902 54.840 0.280 0.000 0.880 61 L CB 0.168 42.303 42.059 0.126 0.000 1.142 61 L HN 0.655 nan 8.230 nan 0.000 0.473 62 G N 1.915 110.812 108.800 0.161 0.000 2.554 62 G HA2 0.032 3.991 3.960 -0.001 0.000 0.238 62 G HA3 0.032 3.991 3.960 -0.001 0.000 0.238 62 G C 0.957 175.892 174.900 0.058 0.000 1.259 62 G CA -0.148 45.006 45.100 0.091 0.000 0.843 62 G HN 0.949 nan 8.290 nan 0.000 0.582 63 E N 0.386 120.610 120.200 0.039 0.000 2.187 63 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 63 E C 1.232 177.845 176.600 0.021 0.000 1.004 63 E CA 1.761 58.176 56.400 0.025 0.000 0.813 63 E CB -0.070 29.641 29.700 0.019 0.000 0.736 63 E HN 0.616 nan 8.360 nan 0.000 0.468 64 D N 0.569 120.984 120.400 0.026 0.000 2.354 64 D HA -0.005 4.634 4.640 -0.001 0.000 0.209 64 D C 0.212 176.528 176.300 0.026 0.000 1.015 64 D CA 0.093 54.107 54.000 0.022 0.000 0.867 64 D CB 0.017 40.829 40.800 0.021 0.000 0.933 64 D HN 0.300 nan 8.370 nan 0.000 0.520 65 E N 0.391 120.612 120.200 0.034 0.000 2.250 65 E HA 0.469 4.818 4.350 -0.001 0.000 0.269 65 E C -0.267 176.333 176.600 -0.000 0.000 1.018 65 E CA -0.614 55.809 56.400 0.039 0.000 0.873 65 E CB 1.598 31.340 29.700 0.070 0.000 1.134 65 E HN 0.183 nan 8.360 nan 0.000 0.403 66 S N 0.586 116.274 115.700 -0.020 0.000 2.567 66 S HA 0.546 5.015 4.470 -0.001 0.000 0.270 66 S C -1.175 173.264 174.600 -0.267 0.000 1.152 66 S CA -0.887 57.231 58.200 -0.136 0.000 0.835 66 S CB 0.705 63.863 63.200 -0.071 0.000 1.115 66 S HN 0.394 nan 8.310 nan 0.000 0.459 67 I N 1.567 121.847 120.570 -0.483 0.000 2.466 67 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 67 I C -2.606 173.306 176.117 -0.342 0.000 1.026 67 I CA -2.503 58.410 61.300 -0.646 0.000 1.078 67 I CB 2.240 39.465 38.000 -1.291 0.000 1.249 67 I HN 0.453 nan 8.210 nan 0.000 0.429 68 P HA -0.053 nan 4.420 nan 0.000 0.261 68 P C 0.414 177.643 177.300 -0.119 0.000 1.173 68 P CA 0.128 63.171 63.100 -0.094 0.000 0.760 68 P CB 0.518 32.203 31.700 -0.026 0.000 0.783 69 E N 2.235 122.386 120.200 -0.083 0.000 2.401 69 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 69 E C 1.111 177.686 176.600 -0.042 0.000 1.023 69 E CA 1.062 57.422 56.400 -0.067 0.000 0.859 69 E CB -0.016 29.659 29.700 -0.042 0.000 0.780 69 E HN 0.525 nan 8.360 nan 0.000 0.523 70 E N 0.116 120.296 120.200 -0.032 0.000 2.274 70 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 70 E C 1.976 178.571 176.600 -0.007 0.000 0.996 70 E CA 0.767 57.160 56.400 -0.011 0.000 0.840 70 E CB -0.029 29.671 29.700 0.001 0.000 0.772 70 E HN 0.505 nan 8.360 nan 0.000 0.491 71 I N -3.649 116.903 120.570 -0.031 0.000 4.439 71 I HA 0.286 4.455 4.170 -0.001 0.000 0.331 71 I C 1.669 177.752 176.117 -0.058 0.000 1.345 71 I CA -0.271 61.015 61.300 -0.024 0.000 1.193 71 I CB 0.187 38.183 38.000 -0.007 0.000 1.221 71 I HN -0.106 nan 8.210 nan 0.000 0.429 72 I N 2.682 123.183 120.570 -0.115 0.000 2.423 72 I HA -0.241 3.929 4.170 -0.001 0.000 0.254 72 I C 1.605 177.784 176.117 0.103 0.000 1.151 72 I CA 1.551 62.767 61.300 -0.140 0.000 1.421 72 I CB -0.068 37.812 38.000 -0.199 0.000 1.079 72 I HN 0.357 nan 8.210 nan 0.000 0.431 73 N N 0.914 119.655 118.700 0.068 0.000 2.461 73 N HA 0.068 4.808 4.740 -0.001 0.000 0.188 73 N C 0.462 176.026 175.510 0.090 0.000 1.134 73 N CA 0.600 53.703 53.050 0.089 0.000 0.878 73 N CB 0.287 38.805 38.487 0.051 0.000 0.972 73 N HN 0.398 nan 8.380 nan 0.000 0.456 74 G N -0.241 108.614 108.800 0.093 0.000 2.735 74 G HA2 0.360 4.319 3.960 -0.001 0.000 0.301 74 G HA3 0.360 4.319 3.960 -0.001 0.000 0.301 74 G C -0.604 174.334 174.900 0.064 0.000 1.279 74 G CA -0.605 44.544 45.100 0.081 0.000 1.019 74 G HN -0.097 nan 8.290 nan 0.000 0.497 75 K N -0.379 120.011 120.400 -0.017 0.000 2.412 75 K HA 0.266 4.585 4.320 -0.001 0.000 0.284 75 K C -0.556 175.795 176.600 -0.415 0.000 1.046 75 K CA 0.056 56.215 56.287 -0.213 0.000 0.999 75 K CB 0.357 32.704 32.500 -0.254 0.000 0.941 75 K HN 0.301 nan 8.250 nan 0.000 0.474 76 C N 2.709 121.769 119.300 -0.399 0.000 2.595 76 C HA 0.662 5.121 4.460 -0.001 0.000 0.338 76 C C -0.803 173.833 174.990 -0.589 0.000 1.219 76 C CA -0.877 57.950 59.018 -0.319 0.000 1.811 76 C CB 0.311 27.991 27.740 -0.101 0.000 2.313 76 C HN 0.677 nan 8.230 nan 0.000 0.499 77 F N 0.634 120.765 119.950 0.301 0.000 2.573 77 F HA 0.412 4.938 4.527 -0.001 0.000 0.316 77 F C -0.500 175.333 175.800 0.056 0.000 1.148 77 F CA -0.557 57.556 58.000 0.189 0.000 0.940 77 F CB 0.868 39.842 39.000 -0.044 0.000 1.214 77 F HN 0.442 nan 8.300 nan 0.000 0.448 78 F N 6.198 125.933 119.950 -0.359 0.000 2.413 78 F HA 0.582 5.109 4.527 -0.000 0.000 0.359 78 F C 0.023 175.603 175.800 -0.366 0.000 1.122 78 F CA -1.190 56.316 58.000 -0.823 0.000 1.160 78 F CB 0.154 38.266 39.000 -1.479 0.000 1.146 78 F HN 0.375 nan 8.300 nan 0.000 0.514 79 I N 3.623 123.806 120.570 -0.646 0.000 2.648 79 I HA 0.465 4.634 4.170 -0.001 0.000 0.304 79 I C -1.231 174.508 176.117 -0.629 0.000 1.009 79 I CA -0.768 60.222 61.300 -0.516 0.000 1.114 79 I CB 2.078 39.789 38.000 -0.483 0.000 1.293 79 I HN 0.507 nan 8.210 nan 0.000 0.449 80 H N 4.874 123.628 119.070 -0.527 0.000 2.539 80 H HA 0.386 4.942 4.556 -0.001 0.000 0.332 80 H C -1.759 173.287 175.328 -0.469 0.000 1.031 80 H CA -0.552 55.256 56.048 -0.400 0.000 1.206 80 H CB 1.255 30.895 29.762 -0.203 0.000 1.446 80 H HN 0.660 nan 8.280 nan 0.000 0.496 81 Y N 3.125 122.871 120.300 -0.925 0.000 2.402 81 Y HA 0.008 4.557 4.550 -0.001 0.000 0.333 81 Y C 0.793 176.175 175.900 -0.863 0.000 1.076 81 Y CA -0.376 57.093 58.100 -1.052 0.000 1.299 81 Y CB 0.574 37.847 38.460 -1.978 0.000 1.197 81 Y HN 0.547 nan 8.280 nan 0.000 0.517 82 Q N 1.972 121.578 119.800 -0.323 0.000 2.239 82 Q HA 0.258 4.597 4.340 -0.001 0.000 0.286 82 Q C 0.971 177.007 176.000 0.060 0.000 1.102 82 Q CA 1.411 57.182 55.803 -0.052 0.000 0.936 82 Q CB 0.177 28.911 28.738 -0.006 0.000 1.127 82 Q HN 0.940 nan 8.270 nan 0.000 0.380 83 G N 1.675 110.587 108.800 0.188 0.000 2.157 83 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 83 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 83 G C -0.733 174.405 174.900 0.398 0.000 0.979 83 G CA -0.211 45.049 45.100 0.267 0.000 0.650 83 G HN 0.441 nan 8.290 nan 0.000 0.529 84 W N 0.837 122.096 121.300 -0.067 0.000 2.647 84 W HA 0.716 5.375 4.660 -0.001 0.000 0.353 84 W C 0.669 177.253 176.519 0.109 0.000 1.080 84 W CA -1.873 55.432 57.345 -0.068 0.000 1.208 84 W CB 0.687 30.001 29.460 -0.243 0.000 1.396 84 W HN -0.037 nan 8.180 nan 0.000 0.573 85 K N 0.719 121.397 120.400 0.464 0.000 2.414 85 K HA 0.025 4.344 4.320 -0.001 0.000 0.272 85 K C 1.267 178.098 176.600 0.385 0.000 0.993 85 K CA 0.473 56.976 56.287 0.359 0.000 0.964 85 K CB 0.648 33.291 32.500 0.237 0.000 0.925 85 K HN 0.536 nan 8.250 nan 0.000 0.487 86 S N 0.122 116.015 115.700 0.322 0.000 2.547 86 S HA -0.133 4.337 4.470 -0.001 0.000 0.235 86 S C 1.687 176.396 174.600 0.182 0.000 0.980 86 S CA 1.215 59.608 58.200 0.322 0.000 0.941 86 S CB -0.268 63.067 63.200 0.225 0.000 0.763 86 S HN 0.649 nan 8.310 nan 0.000 0.532 87 S N -0.434 115.308 115.700 0.069 0.000 2.515 87 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 87 S C 1.042 175.545 174.600 -0.162 0.000 0.987 87 S CA -0.028 58.115 58.200 -0.094 0.000 0.936 87 S CB -0.897 62.158 63.200 -0.241 0.000 0.766 87 S HN 0.811 nan 8.310 nan 0.000 0.528 88 W N 1.837 123.201 121.300 0.106 0.000 3.290 88 W HA 0.348 5.007 4.660 -0.001 0.000 0.287 88 W C -0.358 176.233 176.519 0.121 0.000 1.288 88 W CA -0.906 56.519 57.345 0.133 0.000 1.725 88 W CB -0.005 29.581 29.460 0.210 0.000 1.103 88 W HN 0.128 nan 8.180 nan 0.000 0.670 89 D N 2.127 122.628 120.400 0.168 0.000 2.455 89 D HA 0.103 4.743 4.640 -0.001 0.000 0.241 89 D C 0.349 176.435 176.300 -0.356 0.000 1.138 89 D CA 0.776 54.644 54.000 -0.222 0.000 0.877 89 D CB 0.483 41.082 40.800 -0.336 0.000 1.187 89 D HN 0.354 nan 8.370 nan 0.000 0.451 90 E N 0.077 119.911 120.200 -0.610 0.000 2.430 90 E HA 0.465 4.814 4.350 -0.001 0.000 0.279 90 E C -1.336 175.075 176.600 -0.315 0.000 1.003 90 E CA -1.162 55.076 56.400 -0.270 0.000 0.801 90 E CB 0.636 30.409 29.700 0.121 0.000 1.313 90 E HN 0.260 nan 8.360 nan 0.000 0.459 91 W N 1.638 122.984 121.300 0.077 0.000 2.316 91 W HA 0.474 5.133 4.660 -0.002 0.000 0.311 91 W C -0.232 176.311 176.519 0.040 0.000 1.217 91 W CA -0.366 57.025 57.345 0.077 0.000 1.199 91 W CB 1.590 31.063 29.460 0.021 0.000 1.202 91 W HN 0.463 nan 8.180 nan 0.000 0.528 92 V N 1.356 121.447 119.914 0.296 0.000 2.914 92 V HA 1.015 5.134 4.120 -0.001 0.000 0.314 92 V C 0.054 176.288 176.094 0.234 0.000 1.084 92 V CA -0.998 61.435 62.300 0.221 0.000 0.963 92 V CB 1.170 33.093 31.823 0.167 0.000 1.025 92 V HN 0.647 nan 8.190 nan 0.000 0.432 93 G N -0.091 108.806 108.800 0.161 0.000 2.705 93 G HA2 0.455 4.414 3.960 -0.001 0.000 0.299 93 G HA3 0.455 4.414 3.960 -0.001 0.000 0.299 93 G C -0.330 174.652 174.900 0.137 0.000 1.315 93 G CA -0.746 44.422 45.100 0.114 0.000 1.045 93 G HN 0.796 nan 8.290 nan 0.000 0.517 94 Y N -0.995 119.409 120.300 0.173 0.000 2.716 94 Y HA -0.105 4.445 4.550 -0.001 0.000 0.302 94 Y C 2.323 178.280 175.900 0.095 0.000 1.160 94 Y CA 0.684 58.849 58.100 0.108 0.000 1.362 94 Y CB 0.312 38.838 38.460 0.111 0.000 0.988 94 Y HN 0.619 nan 8.280 nan 0.000 0.546 95 D N 0.481 121.014 120.400 0.222 0.000 2.117 95 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 95 D C 1.813 178.192 176.300 0.132 0.000 0.987 95 D CA 1.616 55.699 54.000 0.138 0.000 0.829 95 D CB 0.165 41.026 40.800 0.101 0.000 0.961 95 D HN 0.201 nan 8.370 nan 0.000 0.460 96 R N -1.021 119.592 120.500 0.187 0.000 2.453 96 R HA 0.352 4.691 4.340 -0.001 0.000 0.233 96 R C 0.199 176.713 176.300 0.357 0.000 0.895 96 R CA -0.313 55.954 56.100 0.278 0.000 1.028 96 R CB 1.168 31.617 30.300 0.248 0.000 1.255 96 R HN 0.173 nan 8.270 nan 0.000 0.571 97 I N 1.733 122.435 120.570 0.221 0.000 2.440 97 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 97 I C -0.583 175.674 176.117 0.234 0.000 0.995 97 I CA -0.517 60.859 61.300 0.127 0.000 1.306 97 I CB 0.629 38.534 38.000 -0.159 0.000 1.407 97 I HN 0.014 nan 8.210 nan 0.000 0.501 98 R N 5.243 125.912 120.500 0.283 0.000 2.837 98 R HA 0.656 4.995 4.340 -0.001 0.000 0.271 98 R C -0.922 175.586 176.300 0.346 0.000 0.993 98 R CA -1.040 55.270 56.100 0.351 0.000 0.931 98 R CB 1.730 32.131 30.300 0.169 0.000 1.206 98 R HN 0.678 nan 8.270 nan 0.000 0.474 99 A N 1.288 124.176 122.820 0.113 0.000 2.462 99 A HA 0.027 4.346 4.320 -0.001 0.000 0.243 99 A C -0.824 176.687 177.584 -0.122 0.000 1.076 99 A CA 0.073 51.926 52.037 -0.307 0.000 0.773 99 A CB -0.051 18.714 19.000 -0.391 0.000 1.010 99 A HN 0.739 nan 8.150 nan 0.000 0.493 100 Y N 3.945 124.121 120.300 -0.207 0.000 2.640 100 Y HA 0.329 4.878 4.550 -0.001 0.000 0.355 100 Y C 0.263 176.090 175.900 -0.123 0.000 1.088 100 Y CA 0.209 58.231 58.100 -0.130 0.000 1.443 100 Y CB -0.218 38.175 38.460 -0.111 0.000 1.224 100 Y HN 0.915 nan 8.280 nan 0.000 0.516 101 N N 1.059 119.573 118.700 -0.310 0.000 3.204 101 N HA 0.220 4.959 4.740 -0.001 0.000 0.285 101 N C 0.137 175.489 175.510 -0.263 0.000 1.536 101 N CA -0.809 52.120 53.050 -0.201 0.000 0.832 101 N CB 0.603 39.019 38.487 -0.119 0.000 1.645 101 N HN 0.341 nan 8.380 nan 0.000 0.586 102 E N -0.341 119.766 120.200 -0.155 0.000 2.072 102 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 102 E C 0.963 177.487 176.600 -0.127 0.000 0.985 102 E CA 0.988 57.307 56.400 -0.135 0.000 0.801 102 E CB 0.015 29.667 29.700 -0.079 0.000 0.750 102 E HN 0.731 nan 8.360 nan 0.000 0.452 103 E N 0.692 120.829 120.200 -0.104 0.000 2.077 103 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 103 E C 1.669 178.212 176.600 -0.095 0.000 0.989 103 E CA 1.011 57.363 56.400 -0.080 0.000 0.800 103 E CB 0.147 29.812 29.700 -0.058 0.000 0.746 103 E HN 0.139 nan 8.360 nan 0.000 0.452 104 N N 0.208 118.830 118.700 -0.130 0.000 2.409 104 N HA -0.036 4.703 4.740 -0.001 0.000 0.179 104 N C 1.815 177.202 175.510 -0.204 0.000 1.032 104 N CA 0.543 53.506 53.050 -0.144 0.000 0.898 104 N CB 0.083 38.484 38.487 -0.144 0.000 0.971 104 N HN 0.289 nan 8.380 nan 0.000 0.441 105 I N 0.951 121.373 120.570 -0.247 0.000 2.353 105 I HA -0.143 4.026 4.170 -0.001 0.000 0.248 105 I C 2.234 178.255 176.117 -0.160 0.000 1.119 105 I CA 0.533 61.683 61.300 -0.251 0.000 1.417 105 I CB -0.099 37.728 38.000 -0.288 0.000 1.078 105 I HN 0.024 nan 8.210 nan 0.000 0.421 106 A N 0.346 123.092 122.820 -0.124 0.000 1.930 106 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 106 A C 2.363 179.903 177.584 -0.074 0.000 1.175 106 A CA 1.579 53.565 52.037 -0.084 0.000 0.627 106 A CB -0.560 18.401 19.000 -0.065 0.000 0.815 106 A HN 0.436 nan 8.150 nan 0.000 0.443 107 M N -0.591 118.962 119.600 -0.079 0.000 2.132 107 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 107 M C 2.171 178.420 176.300 -0.086 0.000 1.065 107 M CA 2.239 57.505 55.300 -0.055 0.000 1.122 107 M CB -0.186 32.393 32.600 -0.034 0.000 1.365 107 M HN 0.432 nan 8.290 nan 0.000 0.411 108 K N 0.355 120.666 120.400 -0.147 0.000 2.032 108 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 108 K C 1.854 178.373 176.600 -0.136 0.000 1.048 108 K CA 1.824 57.996 56.287 -0.192 0.000 0.927 108 K CB -0.048 32.317 32.500 -0.225 0.000 0.712 108 K HN 0.351 nan 8.250 nan 0.000 0.441 109 K N 0.142 120.479 120.400 -0.106 0.000 2.026 109 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 109 K C 2.396 178.964 176.600 -0.054 0.000 1.048 109 K CA 1.403 57.645 56.287 -0.075 0.000 0.929 109 K CB -0.178 32.284 32.500 -0.063 0.000 0.713 109 K HN 0.164 nan 8.250 nan 0.000 0.439 110 R N 1.275 121.748 120.500 -0.045 0.000 2.083 110 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 110 R C 2.247 178.536 176.300 -0.017 0.000 1.137 110 R CA 1.229 57.314 56.100 -0.025 0.000 0.951 110 R CB -0.223 30.067 30.300 -0.016 0.000 0.851 110 R HN 0.129 nan 8.270 nan 0.000 0.434 111 L N 0.085 121.298 121.223 -0.018 0.000 2.056 111 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 111 L C 2.739 179.599 176.870 -0.018 0.000 1.078 111 L CA 1.193 56.033 54.840 -0.000 0.000 0.749 111 L CB -0.534 41.541 42.059 0.028 0.000 0.901 111 L HN 0.323 nan 8.230 nan 0.000 0.433 112 A N -0.000 122.791 122.820 -0.048 0.000 1.902 112 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 112 A C 2.164 179.732 177.584 -0.027 0.000 1.181 112 A CA 1.964 53.971 52.037 -0.050 0.000 0.623 112 A CB -0.714 18.241 19.000 -0.074 0.000 0.818 112 A HN 0.463 nan 8.150 nan 0.000 0.443 113 N N -0.520 118.165 118.700 -0.024 0.000 2.244 113 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 113 N C 1.729 177.235 175.510 -0.006 0.000 1.016 113 N CA 1.460 54.501 53.050 -0.014 0.000 0.866 113 N CB -0.084 38.394 38.487 -0.015 0.000 0.980 113 N HN 0.670 nan 8.380 nan 0.000 0.430 114 E N 0.088 120.285 120.200 -0.004 0.000 2.106 114 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 114 E C 1.812 178.414 176.600 0.004 0.000 0.984 114 E CA 1.010 57.411 56.400 0.002 0.000 0.806 114 E CB -0.042 29.662 29.700 0.006 0.000 0.750 114 E HN 0.396 nan 8.360 nan 0.000 0.458 115 A N 0.953 123.775 122.820 0.003 0.000 1.968 115 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 115 A C 2.003 179.589 177.584 0.004 0.000 1.169 115 A CA 1.332 53.373 52.037 0.005 0.000 0.638 115 A CB -0.327 18.677 19.000 0.007 0.000 0.812 115 A HN 0.094 nan 8.150 nan 0.000 0.446 116 K N 0.064 120.465 120.400 0.001 0.000 2.057 116 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 116 K C 1.720 178.324 176.600 0.007 0.000 1.049 116 K CA 1.682 57.970 56.287 0.002 0.000 0.931 116 K CB -0.152 32.347 32.500 -0.001 0.000 0.714 116 K HN 0.630 nan 8.250 nan 0.000 0.440 117 E N -0.167 120.038 120.200 0.008 0.000 2.208 117 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 117 E C 1.861 178.471 176.600 0.017 0.000 0.988 117 E CA 0.748 57.156 56.400 0.014 0.000 0.828 117 E CB 0.017 29.724 29.700 0.012 0.000 0.763 117 E HN 0.385 nan 8.360 nan 0.000 0.478 118 A N 1.905 124.733 122.820 0.012 0.000 1.929 118 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 118 A C 2.077 179.671 177.584 0.015 0.000 1.176 118 A CA 1.362 53.406 52.037 0.011 0.000 0.628 118 A CB -0.292 18.711 19.000 0.005 0.000 0.816 118 A HN 0.072 nan 8.150 nan 0.000 0.444 119 K N 0.224 120.631 120.400 0.013 0.000 2.002 119 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 119 K C 2.169 178.785 176.600 0.026 0.000 1.048 119 K CA 1.836 58.130 56.287 0.012 0.000 0.930 119 K CB -0.249 32.253 32.500 0.004 0.000 0.714 119 K HN 0.405 nan 8.250 nan 0.000 0.438 120 K N 0.309 120.726 120.400 0.029 0.000 2.063 120 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 120 K C 2.241 178.881 176.600 0.067 0.000 1.048 120 K CA 1.793 58.105 56.287 0.042 0.000 0.928 120 K CB -0.256 32.265 32.500 0.035 0.000 0.713 120 K HN 0.134 nan 8.250 nan 0.000 0.442 121 S N 0.414 116.152 115.700 0.063 0.000 2.368 121 S HA -0.119 4.351 4.470 -0.001 0.000 0.224 121 S C 1.844 176.519 174.600 0.125 0.000 1.029 121 S CA 1.002 59.254 58.200 0.087 0.000 0.988 121 S CB -0.235 63.000 63.200 0.058 0.000 0.838 121 S HN 0.379 nan 8.310 nan 0.000 0.462 122 L N 1.348 122.627 121.223 0.092 0.000 2.240 122 L HA 0.294 4.634 4.340 -0.001 0.000 0.211 122 L C 1.970 178.952 176.870 0.188 0.000 1.106 122 L CA 1.333 56.244 54.840 0.118 0.000 0.793 122 L CB -0.627 41.458 42.059 0.045 0.000 0.927 122 L HN 0.359 nan 8.230 nan 0.000 0.446 123 L N -0.945 120.358 121.223 0.132 0.000 2.093 123 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 123 L C 2.391 179.385 176.870 0.206 0.000 1.085 123 L CA 1.122 56.043 54.840 0.135 0.000 0.755 123 L CB -0.316 41.782 42.059 0.064 0.000 0.904 123 L HN 0.333 nan 8.230 nan 0.000 0.435 124 E N -1.011 119.308 120.200 0.197 0.000 2.028 124 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 124 E C 2.134 178.907 176.600 0.288 0.000 0.988 124 E CA 0.959 57.474 56.400 0.192 0.000 0.799 124 E CB -0.181 29.633 29.700 0.189 0.000 0.755 124 E HN 0.433 nan 8.360 nan 0.000 0.447 125 H N 0.243 119.482 119.070 0.281 0.000 2.353 125 H HA -0.212 4.343 4.556 -0.001 0.000 0.298 125 H C 2.193 177.773 175.328 0.420 0.000 1.103 125 H CA 2.248 58.521 56.048 0.375 0.000 1.293 125 H CB -0.055 29.871 29.762 0.274 0.000 1.372 125 H HN 0.240 nan 8.280 nan 0.000 0.501 126 H N -0.557 118.728 119.070 0.358 0.000 2.319 126 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 126 H C 2.558 178.024 175.328 0.230 0.000 1.092 126 H CA 2.277 58.484 56.048 0.266 0.000 1.302 126 H CB -0.527 29.337 29.762 0.171 0.000 1.373 126 H HN 0.538 nan 8.280 nan 0.000 0.497 127 H N -1.463 117.649 119.070 0.070 0.000 2.353 127 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 127 H C 1.937 177.191 175.328 -0.124 0.000 1.090 127 H CA 1.081 57.083 56.048 -0.076 0.000 1.327 127 H CB 0.135 29.819 29.762 -0.131 0.000 1.383 127 H HN 0.484 nan 8.280 nan 0.000 0.508 128 H N -0.681 118.393 119.070 0.007 0.000 2.421 128 H HA -0.085 4.470 4.556 -0.001 0.000 0.298 128 H C 1.254 176.364 175.328 -0.365 0.000 1.087 128 H CA 1.188 57.095 56.048 -0.235 0.000 1.330 128 H CB 0.081 29.637 29.762 -0.344 0.000 1.388 128 H HN 0.605 nan 8.280 nan 0.000 0.526 129 H N -0.689 118.365 119.070 -0.027 0.000 2.520 129 H HA 0.020 4.575 4.556 -0.001 0.000 0.284 129 H C 0.552 175.842 175.328 -0.064 0.000 1.037 129 H CA -0.125 55.874 56.048 -0.082 0.000 1.168 129 H CB 0.218 29.888 29.762 -0.154 0.000 1.497 129 H HN 0.375 nan 8.280 nan 0.000 0.547 130 H N 0.000 119.032 119.070 -0.063 0.000 2.539 130 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 130 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 130 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496