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 1is8_1_T DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 P HA 0.023 nan 4.420 nan 0.000 0.227 2 P C -0.307 176.963 177.300 -0.049 0.000 1.161 2 P CA 1.127 64.162 63.100 -0.107 0.000 0.788 2 P CB 0.348 31.968 31.700 -0.134 0.000 0.822 3 Y N -0.194 120.268 120.300 0.270 0.000 2.361 3 Y HA 0.488 5.038 4.550 -0.000 0.000 0.332 3 Y C 0.327 176.338 175.900 0.185 0.000 1.101 3 Y CA -0.989 57.269 58.100 0.263 0.000 1.137 3 Y CB 1.374 39.946 38.460 0.186 0.000 1.207 3 Y HN -0.224 nan 8.280 nan 0.000 0.463 4 L N 3.716 125.131 121.223 0.319 0.000 2.388 4 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 4 L C -1.577 175.371 176.870 0.129 0.000 0.998 4 L CA -0.699 54.204 54.840 0.106 0.000 0.817 4 L CB 2.037 43.981 42.059 -0.192 0.000 1.338 4 L HN 0.520 nan 8.230 nan 0.000 0.414 5 L N 5.431 126.709 121.223 0.091 0.000 2.406 5 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 5 L C -0.680 176.257 176.870 0.111 0.000 0.980 5 L CA -0.553 54.356 54.840 0.115 0.000 0.831 5 L CB 1.800 43.916 42.059 0.096 0.000 1.253 5 L HN 0.577 nan 8.230 nan 0.000 0.406 6 I N 0.640 121.312 120.570 0.170 0.000 2.892 6 I HA 0.952 5.122 4.170 -0.000 0.000 0.306 6 I C -0.351 175.958 176.117 0.319 0.000 1.078 6 I CA -0.347 61.062 61.300 0.181 0.000 1.032 6 I CB 2.460 40.516 38.000 0.092 0.000 1.229 6 I HN 0.636 nan 8.210 nan 0.000 0.435 7 S N 2.015 117.888 115.700 0.287 0.000 2.615 7 S HA 0.782 5.252 4.470 -0.000 0.000 0.269 7 S C -0.768 174.004 174.600 0.286 0.000 1.161 7 S CA -0.574 57.827 58.200 0.335 0.000 0.817 7 S CB 1.882 65.190 63.200 0.180 0.000 1.131 7 S HN 1.035 nan 8.310 nan 0.000 0.467 8 T N -0.060 114.661 114.554 0.279 0.000 2.821 8 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 8 T C -2.016 172.762 174.700 0.131 0.000 1.313 8 T CA -0.440 61.779 62.100 0.199 0.000 1.012 8 T CB 1.944 70.951 68.868 0.232 0.000 1.298 8 T HN 0.754 nan 8.240 nan 0.000 0.502 9 Q N 1.671 121.525 119.800 0.089 0.000 2.399 9 Q HA 0.656 4.996 4.340 -0.000 0.000 0.276 9 Q C 0.798 176.826 176.000 0.046 0.000 1.098 9 Q CA -0.854 54.983 55.803 0.055 0.000 0.827 9 Q CB 2.404 31.164 28.738 0.037 0.000 1.386 9 Q HN 0.785 nan 8.270 nan 0.000 0.443 10 I N -1.692 118.896 120.570 0.031 0.000 4.352 10 I HA -0.427 3.743 4.170 -0.000 0.000 0.074 10 I C 0.249 176.385 176.117 0.032 0.000 0.580 10 I CA 1.584 62.898 61.300 0.024 0.000 1.060 10 I CB -0.683 37.329 38.000 0.019 0.000 0.947 10 I HN 0.548 nan 8.210 nan 0.000 0.174 11 R N 0.574 121.102 120.500 0.046 0.000 2.604 11 R HA 0.500 4.840 4.340 -0.000 0.000 0.281 11 R C 0.375 176.724 176.300 0.082 0.000 1.020 11 R CA -0.340 55.792 56.100 0.054 0.000 0.899 11 R CB 1.690 32.015 30.300 0.041 0.000 1.205 11 R HN 0.422 nan 8.270 nan 0.000 0.450 12 M N 0.427 120.087 119.600 0.099 0.000 2.476 12 M HA 0.098 4.578 4.480 -0.000 0.000 0.262 12 M C 0.760 177.122 176.300 0.103 0.000 1.111 12 M CA 1.113 56.502 55.300 0.148 0.000 1.127 12 M CB 0.158 32.877 32.600 0.198 0.000 1.376 12 M HN 0.268 nan 8.290 nan 0.000 0.465 13 E N 1.458 121.700 120.200 0.069 0.000 2.494 13 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 13 E C 0.240 176.861 176.600 0.035 0.000 1.074 13 E CA 0.111 56.539 56.400 0.046 0.000 0.867 13 E CB 0.109 29.832 29.700 0.037 0.000 0.924 13 E HN 0.403 nan 8.360 nan 0.000 0.502 14 V N -0.460 119.480 119.914 0.042 0.000 3.114 14 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 14 V C 0.024 176.145 176.094 0.045 0.000 1.168 14 V CA -0.314 62.007 62.300 0.036 0.000 1.015 14 V CB 1.989 33.831 31.823 0.032 0.000 1.050 14 V HN 0.189 nan 8.190 nan 0.000 0.433 15 G N 3.329 112.154 108.800 0.042 0.000 2.510 15 G HA2 0.611 4.571 3.960 -0.000 0.000 0.280 15 G HA3 0.611 4.571 3.960 -0.000 0.000 0.280 15 G C -2.452 172.481 174.900 0.054 0.000 1.386 15 G CA -0.956 44.178 45.100 0.056 0.000 1.047 15 G HN 0.712 nan 8.290 nan 0.000 0.527 16 P HA 0.269 nan 4.420 nan 0.000 0.274 16 P C -0.786 176.581 177.300 0.111 0.000 1.246 16 P CA 0.038 63.201 63.100 0.105 0.000 0.795 16 P CB 1.052 32.809 31.700 0.094 0.000 1.006 17 T N 2.343 116.979 114.554 0.136 0.000 2.809 17 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 17 T C 0.208 175.004 174.700 0.161 0.000 0.992 17 T CA -0.514 61.659 62.100 0.121 0.000 0.957 17 T CB 0.505 69.405 68.868 0.054 0.000 0.942 17 T HN 0.229 nan 8.240 nan 0.000 0.439 18 M N 3.791 123.492 119.600 0.169 0.000 2.188 18 M HA 0.185 4.665 4.480 -0.000 0.000 0.354 18 M C 1.226 177.618 176.300 0.154 0.000 1.342 18 M CA -0.234 55.182 55.300 0.192 0.000 1.117 18 M CB 0.538 33.244 32.600 0.177 0.000 1.670 18 M HN 0.573 nan 8.290 nan 0.000 0.466 19 V N 0.352 120.359 119.914 0.154 0.000 3.432 19 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 19 V C 0.472 176.616 176.094 0.083 0.000 1.464 19 V CA 0.368 62.715 62.300 0.079 0.000 1.046 19 V CB 0.257 32.089 31.823 0.014 0.000 0.887 19 V HN 0.897 nan 8.190 nan 0.000 0.441 20 G N 0.443 109.360 108.800 0.196 0.000 2.547 20 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 20 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 20 G C -1.991 173.127 174.900 0.363 0.000 1.471 20 G CA 0.007 45.246 45.100 0.231 0.000 0.798 20 G HN 0.331 nan 8.290 nan 0.000 0.504 21 D N -1.094 119.495 120.400 0.316 0.000 2.592 21 D HA 0.271 4.911 4.640 -0.000 0.000 0.259 21 D C 0.778 177.255 176.300 0.295 0.000 1.144 21 D CA -0.560 53.602 54.000 0.270 0.000 1.080 21 D CB 2.192 43.086 40.800 0.157 0.000 1.225 21 D HN 0.488 nan 8.370 nan 0.000 0.619 22 E N -0.923 119.348 120.200 0.119 0.000 2.219 22 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 22 E C 0.509 177.061 176.600 -0.079 0.000 0.998 22 E CA 1.140 57.518 56.400 -0.037 0.000 0.818 22 E CB 0.018 29.598 29.700 -0.200 0.000 0.741 22 E HN 0.369 nan 8.360 nan 0.000 0.477 23 H N -0.151 119.031 119.070 0.185 0.000 2.550 23 H HA 0.303 4.859 4.556 0.000 0.000 0.304 23 H C -0.227 175.168 175.328 0.112 0.000 1.086 23 H CA -0.154 55.971 56.048 0.129 0.000 1.089 23 H CB 0.314 30.133 29.762 0.096 0.000 1.528 23 H HN -0.067 nan 8.280 nan 0.000 0.539 24 S N 0.851 116.672 115.700 0.203 0.000 2.632 24 S HA -0.005 4.465 4.470 -0.000 0.000 0.271 24 S C 0.433 175.019 174.600 -0.023 0.000 1.260 24 S CA -0.679 57.559 58.200 0.063 0.000 1.010 24 S CB 1.514 64.691 63.200 -0.037 0.000 0.965 24 S HN 0.369 nan 8.310 nan 0.000 0.534 25 D N 1.668 122.038 120.400 -0.049 0.000 2.412 25 D HA 0.078 4.718 4.640 -0.000 0.000 0.257 25 D C -1.705 174.510 176.300 -0.142 0.000 1.217 25 D CA -1.519 52.449 54.000 -0.053 0.000 0.897 25 D CB 0.983 41.773 40.800 -0.016 0.000 1.132 25 D HN 0.075 nan 8.370 nan 0.000 0.493 26 P HA -0.134 nan 4.420 nan 0.000 0.216 26 P C 0.898 178.132 177.300 -0.110 0.000 1.150 26 P CA 1.143 64.172 63.100 -0.119 0.000 0.837 26 P CB 0.338 32.021 31.700 -0.028 0.000 0.786 27 E N -0.804 119.355 120.200 -0.069 0.000 2.028 27 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 27 E C 1.925 178.487 176.600 -0.065 0.000 0.988 27 E CA 0.798 57.167 56.400 -0.050 0.000 0.799 27 E CB -0.839 28.846 29.700 -0.025 0.000 0.755 27 E HN 0.104 nan 8.360 nan 0.000 0.447 28 L N 1.030 122.211 121.223 -0.068 0.000 2.012 28 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 28 L C 2.182 178.973 176.870 -0.132 0.000 1.073 28 L CA 1.728 56.526 54.840 -0.070 0.000 0.748 28 L CB -0.365 41.662 42.059 -0.054 0.000 0.891 28 L HN 0.132 nan 8.230 nan 0.000 0.431 29 M N -0.963 118.502 119.600 -0.225 0.000 2.108 29 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 29 M C 2.306 178.506 176.300 -0.165 0.000 1.066 29 M CA 1.751 56.870 55.300 -0.302 0.000 1.107 29 M CB -1.371 30.816 32.600 -0.688 0.000 1.356 29 M HN 0.519 nan 8.290 nan 0.000 0.406 30 Q N 0.248 119.974 119.800 -0.123 0.000 2.079 30 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 30 Q C 2.008 177.974 176.000 -0.056 0.000 0.974 30 Q CA 1.399 57.162 55.803 -0.067 0.000 0.840 30 Q CB 0.035 28.745 28.738 -0.047 0.000 0.898 30 Q HN 0.579 nan 8.270 nan 0.000 0.430 31 Q N -0.055 119.712 119.800 -0.055 0.000 2.181 31 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 31 Q C 1.966 177.939 176.000 -0.046 0.000 0.980 31 Q CA 1.129 56.908 55.803 -0.040 0.000 0.862 31 Q CB 0.014 28.734 28.738 -0.029 0.000 0.905 31 Q HN 0.424 nan 8.270 nan 0.000 0.429 32 L N -1.125 120.059 121.223 -0.064 0.000 2.492 32 L HA 0.104 4.444 4.340 -0.000 0.000 0.223 32 L C 1.113 177.948 176.870 -0.058 0.000 1.132 32 L CA 0.417 55.218 54.840 -0.064 0.000 0.850 32 L CB -0.061 41.948 42.059 -0.083 0.000 0.966 32 L HN 0.415 nan 8.230 nan 0.000 0.454 33 G N 0.594 109.359 108.800 -0.058 0.000 2.160 33 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 33 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 33 G C 0.334 175.187 174.900 -0.077 0.000 1.022 33 G CA 0.085 45.152 45.100 -0.055 0.000 0.741 33 G HN 0.489 nan 8.290 nan 0.000 0.508 34 A N -0.363 122.412 122.820 -0.075 0.000 2.386 34 A HA 0.793 5.113 4.320 -0.000 0.000 0.248 34 A C 0.783 178.312 177.584 -0.090 0.000 1.082 34 A CA 0.843 52.827 52.037 -0.089 0.000 0.789 34 A CB 0.685 19.687 19.000 0.003 0.000 1.025 34 A HN 1.070 nan 8.150 nan 0.000 0.490 35 S N 0.120 115.628 115.700 -0.319 0.000 2.578 35 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 35 S C -0.176 174.306 174.600 -0.198 0.000 1.091 35 S CA -0.710 57.308 58.200 -0.304 0.000 1.032 35 S CB 1.483 64.355 63.200 -0.547 0.000 1.064 35 S HN 0.710 nan 8.310 nan 0.000 0.508 36 K N 1.240 121.574 120.400 -0.111 0.000 2.208 36 K HA 0.679 4.999 4.320 -0.000 0.000 0.247 36 K C -0.600 176.005 176.600 0.009 0.000 0.953 36 K CA -0.763 55.384 56.287 -0.234 0.000 0.837 36 K CB 0.938 33.186 32.500 -0.419 0.000 1.131 36 K HN 0.836 nan 8.250 nan 0.000 0.431 37 R N 1.253 121.788 120.500 0.059 0.000 2.765 37 R HA 0.280 4.620 4.340 -0.000 0.000 0.277 37 R C -1.906 174.337 176.300 -0.095 0.000 1.028 37 R CA -1.112 55.032 56.100 0.072 0.000 0.860 37 R CB 0.924 31.285 30.300 0.103 0.000 1.270 37 R HN 0.588 nan 8.270 nan 0.000 0.484 38 R N 2.376 122.704 120.500 -0.287 0.000 2.467 38 R HA 0.320 4.660 4.340 -0.000 0.000 0.299 38 R C -1.035 175.024 176.300 -0.402 0.000 1.120 38 R CA -0.625 55.133 56.100 -0.570 0.000 0.940 38 R CB 1.868 31.552 30.300 -1.027 0.000 1.161 38 R HN 0.466 nan 8.270 nan 0.000 0.506 39 V N 5.390 125.075 119.914 -0.383 0.000 2.694 39 V HA -0.059 4.061 4.120 -0.000 0.000 0.306 39 V C 1.245 177.179 176.094 -0.266 0.000 1.054 39 V CA 0.115 62.247 62.300 -0.279 0.000 1.161 39 V CB 0.621 32.293 31.823 -0.253 0.000 0.916 39 V HN 0.739 nan 8.190 nan 0.000 0.490 40 L N 4.813 125.925 121.223 -0.184 0.000 2.578 40 L HA 0.249 4.589 4.340 -0.000 0.000 0.279 40 L C 1.386 178.172 176.870 -0.140 0.000 1.227 40 L CA 1.474 56.224 54.840 -0.149 0.000 0.900 40 L CB 0.081 42.078 42.059 -0.103 0.000 1.144 40 L HN 1.066 nan 8.230 nan 0.000 0.496 41 G N 3.108 111.830 108.800 -0.129 0.000 2.268 41 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.240 41 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.240 41 G C 0.335 175.167 174.900 -0.113 0.000 1.010 41 G CA 0.200 45.241 45.100 -0.098 0.000 0.618 41 G HN 0.683 nan 8.290 nan 0.000 0.516 42 N N 0.871 119.447 118.700 -0.207 0.000 2.518 42 N HA 0.410 5.150 4.740 -0.000 0.000 0.283 42 N C 0.493 175.837 175.510 -0.277 0.000 1.119 42 N CA 0.166 53.049 53.050 -0.277 0.000 0.983 42 N CB 0.313 38.410 38.487 -0.651 0.000 1.139 42 N HN 0.622 nan 8.380 nan 0.000 0.465 43 N N 1.582 120.243 118.700 -0.065 0.000 2.455 43 N HA 0.153 4.893 4.740 -0.000 0.000 0.258 43 N C -1.241 174.350 175.510 0.134 0.000 1.158 43 N CA -0.446 52.613 53.050 0.016 0.000 0.893 43 N CB -0.116 38.431 38.487 0.100 0.000 1.173 43 N HN 0.358 nan 8.380 nan 0.000 0.503 44 F N -3.405 116.468 119.950 -0.128 0.000 2.703 44 F HA 0.476 5.003 4.527 -0.000 0.000 0.308 44 F C -1.706 173.988 175.800 -0.176 0.000 1.126 44 F CA -1.708 56.244 58.000 -0.079 0.000 0.959 44 F CB 0.622 39.609 39.000 -0.021 0.000 1.297 44 F HN -0.265 nan 8.300 nan 0.000 0.441 45 Y N 1.081 121.399 120.300 0.029 0.000 2.403 45 Y HA 0.576 5.126 4.550 -0.000 0.000 0.323 45 Y C 0.060 175.982 175.900 0.037 0.000 1.226 45 Y CA -0.405 57.640 58.100 -0.091 0.000 1.235 45 Y CB 1.471 39.841 38.460 -0.151 0.000 1.248 45 Y HN 0.718 nan 8.280 nan 0.000 0.489 46 E N 0.430 120.687 120.200 0.095 0.000 2.356 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 46 E C -2.230 174.393 176.600 0.037 0.000 0.904 46 E CA -0.979 55.511 56.400 0.150 0.000 0.757 46 E CB 1.583 31.420 29.700 0.227 0.000 1.232 46 E HN 0.555 nan 8.360 nan 0.000 0.442 47 Y N 1.654 122.064 120.300 0.185 0.000 2.331 47 Y HA 0.369 4.919 4.550 -0.000 0.000 0.338 47 Y C -0.538 175.455 175.900 0.156 0.000 0.992 47 Y CA -0.537 57.632 58.100 0.115 0.000 1.121 47 Y CB 1.207 39.692 38.460 0.042 0.000 1.184 47 Y HN 0.540 nan 8.280 nan 0.000 0.469 48 Y N 0.269 120.673 120.300 0.174 0.000 2.634 48 Y HA 0.916 5.466 4.550 -0.000 0.000 0.340 48 Y C -1.837 174.114 175.900 0.086 0.000 1.058 48 Y CA -1.598 56.567 58.100 0.109 0.000 1.081 48 Y CB 1.113 39.615 38.460 0.071 0.000 1.295 48 Y HN 0.300 nan 8.280 nan 0.000 0.487 49 V N 1.494 121.504 119.914 0.160 0.000 2.971 49 V HA 0.265 4.384 4.120 -0.000 0.000 0.309 49 V C -0.438 175.757 176.094 0.168 0.000 1.130 49 V CA -0.978 61.352 62.300 0.050 0.000 0.964 49 V CB 2.342 34.172 31.823 0.012 0.000 1.029 49 V HN 0.947 nan 8.190 nan 0.000 0.427 50 N N 1.280 120.050 118.700 0.117 0.000 2.398 50 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 50 N C 0.095 175.643 175.510 0.063 0.000 1.122 50 N CA 0.157 53.279 53.050 0.118 0.000 0.866 50 N CB 0.253 38.802 38.487 0.104 0.000 0.970 50 N HN 0.656 nan 8.380 nan 0.000 0.462 51 D N 1.565 121.987 120.400 0.037 0.000 2.344 51 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 51 D C -2.233 174.070 176.300 0.004 0.000 1.134 51 D CA -1.081 52.924 54.000 0.009 0.000 0.930 51 D CB 0.746 41.537 40.800 -0.015 0.000 1.175 51 D HN 0.008 nan 8.370 nan 0.000 0.437 52 P HA 0.108 nan 4.420 nan 0.000 0.277 52 P C -1.760 175.495 177.300 -0.076 0.000 1.240 52 P CA -1.097 61.992 63.100 -0.017 0.000 0.798 52 P CB 0.363 32.055 31.700 -0.013 0.000 0.979 53 P HA -0.210 nan 4.420 nan 0.000 0.216 53 P C 1.506 178.586 177.300 -0.366 0.000 1.150 53 P CA 1.626 64.535 63.100 -0.319 0.000 0.843 53 P CB 0.152 31.538 31.700 -0.523 0.000 0.787 54 R N -0.482 119.876 120.500 -0.236 0.000 2.096 54 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 54 R C 2.375 178.584 176.300 -0.151 0.000 1.139 54 R CA 1.527 57.517 56.100 -0.184 0.000 0.952 54 R CB -0.600 29.648 30.300 -0.087 0.000 0.854 54 R HN 0.091 nan 8.270 nan 0.000 0.436 55 I N 0.528 121.032 120.570 -0.111 0.000 2.163 55 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 55 I C 2.417 178.473 176.117 -0.102 0.000 1.085 55 I CA 1.268 62.518 61.300 -0.084 0.000 1.347 55 I CB -1.085 36.881 38.000 -0.057 0.000 1.044 55 I HN 0.056 nan 8.210 nan 0.000 0.408 56 V N 0.890 120.724 119.914 -0.133 0.000 2.490 56 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 56 V C 2.587 178.581 176.094 -0.168 0.000 1.061 56 V CA 1.275 63.491 62.300 -0.141 0.000 1.064 56 V CB -0.552 31.180 31.823 -0.153 0.000 0.670 56 V HN 0.338 nan 8.190 nan 0.000 0.461 57 L N -0.375 120.712 121.223 -0.226 0.000 2.056 57 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 57 L C 2.400 179.207 176.870 -0.106 0.000 1.078 57 L CA 1.481 56.195 54.840 -0.210 0.000 0.749 57 L CB -0.682 41.200 42.059 -0.296 0.000 0.901 57 L HN 0.325 nan 8.230 nan 0.000 0.433 58 D N 0.298 120.644 120.400 -0.090 0.000 2.097 58 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 58 D C 2.192 178.474 176.300 -0.031 0.000 0.989 58 D CA 1.161 55.132 54.000 -0.048 0.000 0.827 58 D CB -0.039 40.735 40.800 -0.044 0.000 0.966 58 D HN 0.231 nan 8.370 nan 0.000 0.456 59 K N -0.001 120.373 120.400 -0.043 0.000 2.063 59 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 59 K C 1.968 178.567 176.600 -0.002 0.000 1.048 59 K CA 0.504 56.775 56.287 -0.027 0.000 0.928 59 K CB -0.095 32.379 32.500 -0.043 0.000 0.713 59 K HN 0.042 nan 8.250 nan 0.000 0.442 60 L N 1.425 122.638 121.223 -0.018 0.000 2.141 60 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 60 L C 2.298 179.268 176.870 0.166 0.000 1.094 60 L CA 1.613 56.477 54.840 0.040 0.000 0.763 60 L CB -0.607 41.401 42.059 -0.084 0.000 0.908 60 L HN 0.223 nan 8.230 nan 0.000 0.437 61 E N -1.332 118.916 120.200 0.080 0.000 2.110 61 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 61 E C 2.313 178.944 176.600 0.052 0.000 0.988 61 E CA 1.564 58.007 56.400 0.072 0.000 0.804 61 E CB -0.114 29.604 29.700 0.031 0.000 0.745 61 E HN 0.517 nan 8.360 nan 0.000 0.458 62 C N 0.624 119.947 119.300 0.040 0.000 2.422 62 C HA 0.004 4.464 4.460 -0.000 0.000 0.279 62 C C 2.211 177.217 174.990 0.026 0.000 1.305 62 C CA 0.609 59.639 59.018 0.021 0.000 1.757 62 C CB -1.009 26.739 27.740 0.012 0.000 1.962 62 C HN 0.329 nan 8.230 nan 0.000 0.499 63 R N 0.469 121.018 120.500 0.081 0.000 2.335 63 R HA 0.272 4.612 4.340 -0.000 0.000 0.223 63 R C 1.461 177.731 176.300 -0.050 0.000 0.940 63 R CA 0.667 56.817 56.100 0.083 0.000 1.086 63 R CB -0.565 29.870 30.300 0.225 0.000 1.073 63 R HN 0.561 nan 8.270 nan 0.000 0.504 64 G N -0.905 107.850 108.800 -0.075 0.000 2.141 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G C -0.123 174.557 174.900 -0.367 0.000 0.984 64 G CA -0.447 44.507 45.100 -0.242 0.000 0.660 64 G HN 0.224 nan 8.290 nan 0.000 0.525 65 F N 0.100 120.010 119.950 -0.067 0.000 2.399 65 F HA 0.805 5.332 4.527 0.000 0.000 0.328 65 F C 0.847 176.632 175.800 -0.025 0.000 1.084 65 F CA -0.784 57.179 58.000 -0.061 0.000 1.053 65 F CB 1.422 40.397 39.000 -0.041 0.000 1.209 65 F HN 0.096 nan 8.300 nan 0.000 0.502 66 R N 1.020 121.637 120.500 0.195 0.000 2.686 66 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 66 R C -1.834 174.579 176.300 0.188 0.000 0.978 66 R CA -0.760 55.428 56.100 0.147 0.000 0.897 66 R CB 1.947 32.306 30.300 0.100 0.000 1.192 66 R HN 0.533 nan 8.270 nan 0.000 0.457 67 V N 6.321 126.335 119.914 0.168 0.000 2.479 67 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 67 V C 1.224 177.432 176.094 0.190 0.000 1.031 67 V CA 0.405 62.830 62.300 0.208 0.000 1.038 67 V CB 1.137 33.100 31.823 0.234 0.000 0.981 67 V HN 0.790 nan 8.190 nan 0.000 0.478 68 L N 3.361 124.707 121.223 0.205 0.000 2.357 68 L HA 0.279 4.619 4.340 -0.000 0.000 0.211 68 L C 0.925 177.870 176.870 0.125 0.000 1.075 68 L CA 0.691 55.630 54.840 0.165 0.000 0.830 68 L CB 0.535 42.711 42.059 0.195 0.000 0.996 68 L HN 0.687 nan 8.230 nan 0.000 0.467 69 S N -0.376 115.402 115.700 0.131 0.000 2.543 69 S HA 0.546 5.015 4.470 -0.000 0.000 0.274 69 S C -1.363 173.252 174.600 0.026 0.000 1.149 69 S CA -0.575 57.664 58.200 0.065 0.000 0.866 69 S CB 1.811 65.032 63.200 0.034 0.000 1.111 69 S HN 0.090 nan 8.310 nan 0.000 0.457 70 M N 3.545 123.098 119.600 -0.077 0.000 2.327 70 M HA 0.637 5.117 4.480 -0.000 0.000 0.298 70 M C -1.350 174.784 176.300 -0.276 0.000 1.065 70 M CA -0.068 55.043 55.300 -0.314 0.000 0.916 70 M CB 2.008 34.362 32.600 -0.410 0.000 1.630 70 M HN 0.705 nan 8.290 nan 0.000 0.442 71 T N 2.365 116.719 114.554 -0.334 0.000 2.868 71 T HA 0.778 5.128 4.350 -0.000 0.000 0.306 71 T C -0.898 173.657 174.700 -0.241 0.000 1.224 71 T CA -0.365 61.600 62.100 -0.226 0.000 1.012 71 T CB 1.834 70.619 68.868 -0.138 0.000 1.221 71 T HN 0.903 nan 8.240 nan 0.000 0.499 72 G N 0.547 109.248 108.800 -0.166 0.000 2.400 72 G HA2 0.663 4.623 3.960 -0.000 0.000 0.333 72 G HA3 0.663 4.623 3.960 -0.000 0.000 0.333 72 G C -1.285 173.559 174.900 -0.093 0.000 1.143 72 G CA -0.524 44.494 45.100 -0.137 0.000 0.914 72 G HN 0.922 nan 8.290 nan 0.000 0.480 73 V N 2.396 122.265 119.914 -0.076 0.000 2.653 73 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 73 V C 0.688 176.759 176.094 -0.039 0.000 1.097 73 V CA 1.189 63.458 62.300 -0.053 0.000 0.908 73 V CB 0.881 32.673 31.823 -0.052 0.000 1.024 73 V HN 2.379 nan 8.190 nan 0.000 0.435 74 G N 6.218 114.999 108.800 -0.030 0.000 2.556 74 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.283 74 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.283 74 G C 0.283 175.170 174.900 -0.020 0.000 1.177 74 G CA 0.669 45.757 45.100 -0.021 0.000 0.978 74 G HN 0.956 nan 8.290 nan 0.000 0.554 75 Q N 1.328 121.121 119.800 -0.013 0.000 2.189 75 Q HA 0.274 4.614 4.340 -0.000 0.000 0.221 75 Q C 0.244 176.241 176.000 -0.005 0.000 0.848 75 Q CA 0.529 56.327 55.803 -0.008 0.000 1.007 75 Q CB 0.555 29.292 28.738 -0.001 0.000 1.116 75 Q HN 0.517 nan 8.270 nan 0.000 0.481 76 T N 1.254 115.800 114.554 -0.015 0.000 2.771 76 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 76 T C -0.664 174.002 174.700 -0.057 0.000 0.982 76 T CA -0.481 61.612 62.100 -0.011 0.000 0.978 76 T CB 1.316 70.183 68.868 -0.002 0.000 0.930 76 T HN 0.022 nan 8.240 nan 0.000 0.447 77 L N 5.384 126.567 121.223 -0.068 0.000 2.287 77 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 77 L C -0.912 175.771 176.870 -0.311 0.000 1.022 77 L CA -0.424 54.269 54.840 -0.245 0.000 0.814 77 L CB 0.933 42.844 42.059 -0.246 0.000 1.217 77 L HN 0.441 nan 8.230 nan 0.000 0.420 78 V N 4.483 124.149 119.914 -0.413 0.000 2.628 78 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 78 V C -0.789 175.077 176.094 -0.380 0.000 1.045 78 V CA -0.718 61.445 62.300 -0.229 0.000 0.905 78 V CB 1.983 33.753 31.823 -0.090 0.000 0.997 78 V HN 0.676 nan 8.190 nan 0.000 0.436 79 W N 2.141 123.457 121.300 0.026 0.000 2.656 79 W HA 0.488 5.147 4.660 -0.000 0.000 0.327 79 W C -0.615 175.932 176.519 0.048 0.000 1.041 79 W CA -0.706 56.660 57.345 0.035 0.000 1.229 79 W CB 1.967 31.445 29.460 0.030 0.000 1.397 79 W HN 0.606 nan 8.180 nan 0.000 0.479 80 C N 6.172 125.624 119.300 0.254 0.000 2.271 80 C HA 0.711 5.171 4.460 -0.000 0.000 0.323 80 C C -0.315 174.846 174.990 0.285 0.000 1.245 80 C CA -0.252 58.903 59.018 0.228 0.000 1.548 80 C CB -1.214 26.620 27.740 0.156 0.000 2.214 80 C HN 0.496 nan 8.230 nan 0.000 0.477 81 L N 5.173 126.570 121.223 0.290 0.000 2.334 81 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 81 L C -0.116 176.996 176.870 0.403 0.000 1.020 81 L CA -0.252 54.770 54.840 0.303 0.000 0.812 81 L CB 1.231 43.408 42.059 0.198 0.000 1.264 81 L HN 0.717 nan 8.230 nan 0.000 0.439 82 H N 0.504 119.703 119.070 0.216 0.000 2.679 82 H HA 0.463 5.018 4.556 -0.000 0.000 0.360 82 H C -0.353 174.965 175.328 -0.017 0.000 1.105 82 H CA -0.654 55.390 56.048 -0.007 0.000 1.196 82 H CB 1.883 31.551 29.762 -0.156 0.000 1.636 82 H HN 0.606 nan 8.280 nan 0.000 0.531 83 K N 2.395 122.326 120.400 -0.782 0.000 3.623 83 K HA 0.353 4.673 4.320 -0.000 0.000 0.187 83 K C -0.533 175.531 176.600 -0.894 0.000 1.136 83 K CA 0.027 55.771 56.287 -0.905 0.000 1.555 83 K CB 0.468 32.273 32.500 -1.158 0.000 2.144 83 K HN 0.567 nan 8.250 nan 0.000 0.483 84 E N 0.000 119.772 120.200 -0.714 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.142 56.400 -0.430 0.000 0.976 84 E CB 0.000 29.529 29.700 -0.285 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440