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 1o1l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 H N 5.843 124.887 119.070 -0.044 0.000 2.641 2 H HA 0.636 5.193 4.556 0.001 0.000 0.295 2 H C -1.561 173.740 175.328 -0.046 0.000 1.070 2 H CA -0.196 55.827 56.048 -0.042 0.000 1.257 2 H CB 0.712 30.454 29.762 -0.032 0.000 1.393 2 H HN 0.712 nan 8.280 nan 0.000 0.464 3 L N 2.749 123.856 121.223 -0.194 0.000 2.319 3 L HA 0.311 4.651 4.340 0.001 0.000 0.267 3 L C 1.003 177.735 176.870 -0.230 0.000 1.011 3 L CA -1.015 53.728 54.840 -0.162 0.000 0.818 3 L CB 1.975 43.948 42.059 -0.144 0.000 1.316 3 L HN 0.553 nan 8.230 nan 0.000 0.432 4 T N -2.511 111.960 114.554 -0.140 0.000 2.766 4 T HA 0.188 4.538 4.350 0.001 0.000 0.295 4 T C -1.986 172.640 174.700 -0.124 0.000 1.024 4 T CA -1.344 60.681 62.100 -0.126 0.000 1.018 4 T CB 0.623 69.451 68.868 -0.067 0.000 1.002 4 T HN 0.361 nan 8.240 nan 0.000 0.532 5 P HA -0.146 nan 4.420 nan 0.000 0.216 5 P C 1.738 178.995 177.300 -0.072 0.000 1.150 5 P CA 1.145 64.193 63.100 -0.086 0.000 0.837 5 P CB -0.014 31.647 31.700 -0.064 0.000 0.786 6 E N 0.507 120.671 120.200 -0.060 0.000 2.072 6 E HA -0.198 4.152 4.350 0.001 0.000 0.190 6 E C 1.770 178.337 176.600 -0.056 0.000 0.982 6 E CA 1.186 57.557 56.400 -0.048 0.000 0.803 6 E CB -0.963 28.715 29.700 -0.036 0.000 0.755 6 E HN 0.303 nan 8.360 nan 0.000 0.453 7 E N 1.266 121.425 120.200 -0.069 0.000 2.058 7 E HA -0.143 4.207 4.350 0.001 0.000 0.194 7 E C 2.209 178.745 176.600 -0.107 0.000 0.997 7 E CA 1.310 57.660 56.400 -0.083 0.000 0.801 7 E CB 0.043 29.690 29.700 -0.089 0.000 0.746 7 E HN 0.211 nan 8.360 nan 0.000 0.450 8 K N 0.182 120.513 120.400 -0.115 0.000 2.057 8 K HA -0.100 4.220 4.320 0.001 0.000 0.207 8 K C 2.401 178.942 176.600 -0.098 0.000 1.049 8 K CA 1.243 57.453 56.287 -0.129 0.000 0.931 8 K CB -0.117 32.306 32.500 -0.127 0.000 0.714 8 K HN -0.021 nan 8.250 nan 0.000 0.440 9 S N 0.884 116.542 115.700 -0.069 0.000 2.368 9 S HA -0.149 4.321 4.470 0.001 0.000 0.225 9 S C 2.103 176.692 174.600 -0.018 0.000 1.030 9 S CA 1.282 59.458 58.200 -0.040 0.000 0.999 9 S CB -0.198 62.984 63.200 -0.031 0.000 0.844 9 S HN 0.438 nan 8.310 nan 0.000 0.459 10 A N 0.898 123.706 122.820 -0.021 0.000 1.972 10 A HA -0.033 4.288 4.320 0.001 0.000 0.219 10 A C 2.296 179.912 177.584 0.055 0.000 1.169 10 A CA 1.309 53.354 52.037 0.014 0.000 0.635 10 A CB -0.720 18.282 19.000 0.003 0.000 0.810 10 A HN 0.351 nan 8.150 nan 0.000 0.446 11 V N 0.372 120.260 119.914 -0.043 0.000 2.323 11 V HA -0.214 3.907 4.120 0.001 0.000 0.244 11 V C 3.059 179.195 176.094 0.069 0.000 1.041 11 V CA 2.433 64.658 62.300 -0.126 0.000 1.025 11 V CB -1.219 30.335 31.823 -0.449 0.000 0.656 11 V HN 0.843 nan 8.190 nan 0.000 0.451 12 T N -1.051 113.514 114.554 0.017 0.000 2.821 12 T HA -0.110 4.240 4.350 0.001 0.000 0.267 12 T C 1.919 176.705 174.700 0.143 0.000 1.046 12 T CA 1.482 63.632 62.100 0.082 0.000 1.139 12 T CB -0.432 68.443 68.868 0.012 0.000 0.871 12 T HN 0.428 nan 8.240 nan 0.000 0.454 13 A N 1.521 124.398 122.820 0.096 0.000 1.877 13 A HA 0.127 4.448 4.320 0.001 0.000 0.216 13 A C 2.344 179.985 177.584 0.095 0.000 1.186 13 A CA 1.624 53.710 52.037 0.082 0.000 0.620 13 A CB -1.002 18.027 19.000 0.048 0.000 0.822 13 A HN 0.482 nan 8.150 nan 0.000 0.443 14 L N -1.361 119.929 121.223 0.111 0.000 2.093 14 L HA -0.091 4.249 4.340 0.001 0.000 0.208 14 L C 2.258 179.178 176.870 0.084 0.000 1.085 14 L CA 1.554 56.382 54.840 -0.020 0.000 0.755 14 L CB -0.449 41.559 42.059 -0.086 0.000 0.904 14 L HN 0.689 nan 8.230 nan 0.000 0.435 15 W N 0.204 121.562 121.300 0.096 0.000 2.392 15 W HA -0.124 4.537 4.660 0.001 0.000 0.279 15 W C 1.812 178.399 176.519 0.114 0.000 1.225 15 W CA 1.062 58.496 57.345 0.148 0.000 1.233 15 W CB -0.201 29.372 29.460 0.188 0.000 1.122 15 W HN 0.385 nan 8.180 nan 0.000 0.561 16 G N 0.551 109.451 108.800 0.167 0.000 2.559 16 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 16 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 16 G C 1.363 176.278 174.900 0.024 0.000 1.126 16 G CA 0.451 45.598 45.100 0.077 0.000 0.778 16 G HN 0.244 nan 8.290 nan 0.000 0.543 17 K N -0.288 120.142 120.400 0.049 0.000 2.358 17 K HA 0.273 4.594 4.320 0.001 0.000 0.197 17 K C -0.096 176.589 176.600 0.141 0.000 1.025 17 K CA -0.298 56.073 56.287 0.140 0.000 1.104 17 K CB 1.307 33.980 32.500 0.287 0.000 0.855 17 K HN 0.090 nan 8.250 nan 0.000 0.531 18 V N 2.563 122.417 119.914 -0.101 0.000 2.465 18 V HA 0.054 4.174 4.120 0.001 0.000 0.279 18 V C 0.033 175.943 176.094 -0.307 0.000 1.045 18 V CA -0.921 61.196 62.300 -0.305 0.000 0.938 18 V CB 1.196 32.512 31.823 -0.846 0.000 0.986 18 V HN 0.252 nan 8.190 nan 0.000 0.467 19 N N 4.625 123.173 118.700 -0.253 0.000 2.439 19 N HA 0.091 4.832 4.740 0.001 0.000 0.243 19 N C 0.825 176.210 175.510 -0.208 0.000 1.088 19 N CA 0.021 52.964 53.050 -0.178 0.000 0.940 19 N CB 1.504 39.927 38.487 -0.106 0.000 1.180 19 N HN 0.393 nan 8.380 nan 0.000 0.505 20 V N 2.959 122.766 119.914 -0.179 0.000 2.392 20 V HA -0.224 3.896 4.120 0.001 0.000 0.249 20 V C 1.579 177.640 176.094 -0.055 0.000 1.059 20 V CA 1.642 63.874 62.300 -0.112 0.000 1.051 20 V CB -0.324 31.510 31.823 0.018 0.000 0.658 20 V HN 0.559 nan 8.190 nan 0.000 0.455 21 D N -0.398 119.977 120.400 -0.043 0.000 2.117 21 D HA -0.159 4.482 4.640 0.001 0.000 0.198 21 D C 2.251 178.526 176.300 -0.042 0.000 0.982 21 D CA 1.437 55.422 54.000 -0.025 0.000 0.828 21 D CB -0.197 40.593 40.800 -0.016 0.000 0.967 21 D HN 0.613 nan 8.370 nan 0.000 0.464 22 E N 0.782 120.944 120.200 -0.064 0.000 2.047 22 E HA -0.130 4.221 4.350 0.001 0.000 0.191 22 E C 2.051 178.600 176.600 -0.086 0.000 0.987 22 E CA 0.852 57.214 56.400 -0.063 0.000 0.799 22 E CB 0.083 29.749 29.700 -0.057 0.000 0.752 22 E HN 0.021 nan 8.360 nan 0.000 0.449 23 V N 0.925 120.751 119.914 -0.146 0.000 2.427 23 V HA -0.137 3.983 4.120 0.001 0.000 0.248 23 V C 2.460 178.501 176.094 -0.090 0.000 1.051 23 V CA 1.751 63.949 62.300 -0.170 0.000 1.048 23 V CB -0.667 30.984 31.823 -0.286 0.000 0.666 23 V HN 0.489 nan 8.190 nan 0.000 0.456 24 G N 0.132 108.898 108.800 -0.056 0.000 2.402 24 G HA2 -0.143 3.817 3.960 0.001 0.000 0.216 24 G HA3 -0.143 3.817 3.960 0.001 0.000 0.216 24 G C 1.630 176.514 174.900 -0.026 0.000 1.162 24 G CA 0.861 45.947 45.100 -0.023 0.000 0.777 24 G HN 0.569 nan 8.290 nan 0.000 0.539 25 G N 0.573 109.358 108.800 -0.026 0.000 2.422 25 G HA2 -0.130 3.831 3.960 0.001 0.000 0.218 25 G HA3 -0.130 3.831 3.960 0.001 0.000 0.218 25 G C 1.547 176.430 174.900 -0.028 0.000 1.140 25 G CA 1.268 46.356 45.100 -0.020 0.000 0.775 25 G HN 0.577 nan 8.290 nan 0.000 0.545 26 E N 0.608 120.786 120.200 -0.036 0.000 2.107 26 E HA 0.123 4.473 4.350 0.001 0.000 0.191 26 E C 2.575 179.149 176.600 -0.043 0.000 0.982 26 E CA 1.278 57.656 56.400 -0.036 0.000 0.809 26 E CB -0.338 29.343 29.700 -0.031 0.000 0.756 26 E HN 0.267 nan 8.360 nan 0.000 0.459 27 A N 0.576 123.368 122.820 -0.046 0.000 1.897 27 A HA -0.040 4.280 4.320 0.001 0.000 0.215 27 A C 2.145 179.708 177.584 -0.035 0.000 1.181 27 A CA 1.121 53.131 52.037 -0.046 0.000 0.620 27 A CB -0.655 18.310 19.000 -0.057 0.000 0.821 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 L N 0.071 121.275 121.223 -0.032 0.000 2.093 28 L HA 0.018 4.359 4.340 0.001 0.000 0.208 28 L C 2.384 179.220 176.870 -0.057 0.000 1.085 28 L CA 2.042 56.862 54.840 -0.033 0.000 0.755 28 L CB -0.813 41.231 42.059 -0.025 0.000 0.904 28 L HN 0.317 nan 8.230 nan 0.000 0.435 29 G N -1.166 107.603 108.800 -0.052 0.000 2.408 29 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 29 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 29 G C 1.771 176.630 174.900 -0.068 0.000 1.150 29 G CA 0.525 45.591 45.100 -0.057 0.000 0.776 29 G HN 0.332 nan 8.290 nan 0.000 0.542 30 R N -0.677 119.781 120.500 -0.070 0.000 2.115 30 R HA 0.057 4.397 4.340 0.001 0.000 0.230 30 R C 2.428 178.661 176.300 -0.111 0.000 1.111 30 R CA 0.750 56.791 56.100 -0.098 0.000 0.976 30 R CB -0.433 29.809 30.300 -0.095 0.000 0.870 30 R HN 0.353 nan 8.270 nan 0.000 0.445 31 L N 1.257 122.447 121.223 -0.055 0.000 1.990 31 L HA -0.206 4.134 4.340 0.001 0.000 0.213 31 L C 1.867 178.702 176.870 -0.060 0.000 1.072 31 L CA 1.831 56.669 54.840 -0.003 0.000 0.755 31 L CB -0.421 41.660 42.059 0.037 0.000 0.889 31 L HN 0.144 nan 8.230 nan 0.000 0.432 32 L N -1.809 119.374 121.223 -0.066 0.000 2.275 32 L HA -0.147 4.193 4.340 0.001 0.000 0.215 32 L C 2.253 179.062 176.870 -0.102 0.000 1.119 32 L CA 0.466 55.266 54.840 -0.067 0.000 0.790 32 L CB -0.488 41.539 42.059 -0.054 0.000 0.919 32 L HN 0.167 nan 8.230 nan 0.000 0.443 33 V N -1.268 118.570 119.914 -0.127 0.000 2.446 33 V HA -0.121 3.999 4.120 0.001 0.000 0.244 33 V C 2.202 178.164 176.094 -0.219 0.000 1.039 33 V CA 0.968 63.186 62.300 -0.137 0.000 1.045 33 V CB 0.505 32.255 31.823 -0.120 0.000 0.681 33 V HN 0.148 nan 8.190 nan 0.000 0.459 34 V N -1.403 118.302 119.914 -0.348 0.000 2.535 34 V HA -0.042 4.079 4.120 0.001 0.000 0.246 34 V C 0.616 176.209 176.094 -0.834 0.000 1.045 34 V CA 1.098 63.041 62.300 -0.595 0.000 1.058 34 V CB -0.416 30.927 31.823 -0.800 0.000 0.689 34 V HN 0.598 nan 8.190 nan 0.000 0.461 35 Y N -0.070 119.981 120.300 -0.416 0.000 2.837 35 Y HA 0.417 4.967 4.550 0.001 0.000 0.356 35 Y C -1.973 173.423 175.900 -0.841 0.000 1.035 35 Y CA -3.128 54.389 58.100 -0.972 0.000 1.165 35 Y CB 0.335 38.097 38.460 -1.164 0.000 1.147 35 Y HN 0.177 nan 8.280 nan 0.000 0.628 36 P HA -0.137 nan 4.420 nan 0.000 0.226 36 P C 1.140 178.452 177.300 0.021 0.000 1.153 36 P CA 1.169 64.216 63.100 -0.089 0.000 0.777 36 P CB -0.095 31.620 31.700 0.025 0.000 0.794 37 W N 0.495 121.851 121.300 0.094 0.000 2.421 37 W HA -0.084 4.576 4.660 0.001 0.000 0.270 37 W C 1.400 177.955 176.519 0.060 0.000 1.233 37 W CA 1.412 58.786 57.345 0.048 0.000 1.226 37 W CB -2.498 26.983 29.460 0.036 0.000 1.121 37 W HN -0.058 nan 8.180 nan 0.000 0.579 38 T N -1.578 112.927 114.554 -0.082 0.000 3.113 38 T HA -0.095 4.256 4.350 0.001 0.000 0.263 38 T C 1.418 176.275 174.700 0.261 0.000 1.143 38 T CA 1.173 63.355 62.100 0.137 0.000 1.090 38 T CB -0.453 68.470 68.868 0.092 0.000 0.922 38 T HN 0.462 nan 8.240 nan 0.000 0.521 39 Q N 0.996 120.884 119.800 0.146 0.000 2.436 39 Q HA -0.021 4.320 4.340 0.001 0.000 0.209 39 Q C 2.503 178.539 176.000 0.060 0.000 0.965 39 Q CA 0.715 56.630 55.803 0.187 0.000 0.910 39 Q CB -0.273 28.522 28.738 0.095 0.000 0.980 39 Q HN 0.748 nan 8.270 nan 0.000 0.491 40 R N 0.204 120.632 120.500 -0.121 0.000 2.170 40 R HA -0.164 4.176 4.340 0.001 0.000 0.242 40 R C 0.969 176.935 176.300 -0.557 0.000 1.145 40 R CA 1.574 57.454 56.100 -0.366 0.000 0.984 40 R CB -0.461 29.529 30.300 -0.516 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.455 41 F N -0.405 119.305 119.950 -0.400 0.000 2.789 41 F HA 0.209 4.737 4.527 0.001 0.000 0.300 41 F C 0.563 175.722 175.800 -1.069 0.000 1.132 41 F CA 0.159 57.694 58.000 -0.775 0.000 1.404 41 F CB 0.270 38.601 39.000 -1.116 0.000 1.114 41 F HN -0.093 nan 8.300 nan 0.000 0.584 42 F N -0.812 118.998 119.950 -0.234 0.000 2.764 42 F HA 0.270 4.797 4.527 0.001 0.000 0.310 42 F C 1.409 177.039 175.800 -0.284 0.000 1.124 42 F CA -0.577 57.075 58.000 -0.580 0.000 1.252 42 F CB -0.227 38.339 39.000 -0.724 0.000 1.010 42 F HN -0.232 nan 8.300 nan 0.000 0.518 43 E N 0.285 120.454 120.200 -0.052 0.000 2.273 43 E HA -0.169 4.182 4.350 0.001 0.000 0.198 43 E C 2.059 178.714 176.600 0.091 0.000 1.002 43 E CA 1.368 57.779 56.400 0.019 0.000 0.828 43 E CB -0.301 29.387 29.700 -0.019 0.000 0.747 43 E HN 0.362 nan 8.360 nan 0.000 0.491 44 S N -0.775 115.010 115.700 0.141 0.000 2.634 44 S HA 0.087 4.557 4.470 0.001 0.000 0.221 44 S C 1.091 175.960 174.600 0.448 0.000 0.952 44 S CA -0.369 57.976 58.200 0.241 0.000 0.930 44 S CB -0.196 63.134 63.200 0.216 0.000 0.780 44 S HN -0.027 nan 8.310 nan 0.000 0.498 45 F N 2.300 122.311 119.950 0.101 0.000 2.754 45 F HA 0.475 5.002 4.527 0.001 0.000 0.297 45 F C 1.842 177.674 175.800 0.054 0.000 1.122 45 F CA -0.258 57.794 58.000 0.086 0.000 1.400 45 F CB -0.053 39.010 39.000 0.105 0.000 1.117 45 F HN 0.518 nan 8.300 nan 0.000 0.587 46 G N -0.027 108.910 108.800 0.229 0.000 2.456 46 G HA2 -0.181 3.779 3.960 0.001 0.000 0.204 46 G HA3 -0.181 3.779 3.960 0.001 0.000 0.204 46 G C -1.147 173.816 174.900 0.105 0.000 1.193 46 G CA -0.399 44.777 45.100 0.127 0.000 1.220 46 G HN 0.112 nan 8.290 nan 0.000 0.565 47 D N 1.225 121.670 120.400 0.076 0.000 2.325 47 D HA 0.549 5.190 4.640 0.001 0.000 0.251 47 D C 1.101 177.436 176.300 0.059 0.000 1.196 47 D CA -0.143 53.891 54.000 0.057 0.000 0.866 47 D CB 0.490 41.313 40.800 0.037 0.000 1.101 47 D HN 0.428 nan 8.370 nan 0.000 0.476 48 L N 3.105 124.361 121.223 0.055 0.000 3.168 48 L HA 0.096 4.437 4.340 0.001 0.000 0.277 48 L C 1.743 178.630 176.870 0.027 0.000 1.245 48 L CA -0.140 54.727 54.840 0.045 0.000 1.035 48 L CB 0.196 42.290 42.059 0.058 0.000 1.399 48 L HN 0.381 nan 8.230 nan 0.000 0.580 49 S N -1.370 114.344 115.700 0.024 0.000 2.453 49 S HA -0.016 4.455 4.470 0.001 0.000 0.231 49 S C 0.999 175.605 174.600 0.009 0.000 1.005 49 S CA 0.680 58.891 58.200 0.017 0.000 0.949 49 S CB -0.359 62.851 63.200 0.017 0.000 0.774 49 S HN 0.475 nan 8.310 nan 0.000 0.510 50 T N -3.128 111.429 114.554 0.005 0.000 2.896 50 T HA 0.586 4.937 4.350 0.001 0.000 0.297 50 T C -2.814 171.880 174.700 -0.010 0.000 1.108 50 T CA -1.809 60.289 62.100 -0.003 0.000 1.004 50 T CB 1.610 70.476 68.868 -0.003 0.000 1.159 50 T HN -0.232 nan 8.240 nan 0.000 0.499 51 P HA -0.063 nan 4.420 nan 0.000 0.215 51 P C 1.095 178.381 177.300 -0.023 0.000 1.157 51 P CA 1.086 64.168 63.100 -0.030 0.000 0.868 51 P CB 0.005 31.682 31.700 -0.039 0.000 0.788 52 D N -0.446 119.943 120.400 -0.018 0.000 2.123 52 D HA -0.146 4.494 4.640 0.001 0.000 0.196 52 D C 1.945 178.241 176.300 -0.008 0.000 0.992 52 D CA 1.684 55.676 54.000 -0.014 0.000 0.833 52 D CB -0.566 40.228 40.800 -0.011 0.000 0.954 52 D HN 0.112 nan 8.370 nan 0.000 0.455 53 A N 0.787 123.605 122.820 -0.003 0.000 1.930 53 A HA -0.081 4.239 4.320 0.001 0.000 0.217 53 A C 2.570 180.159 177.584 0.008 0.000 1.175 53 A CA 0.819 52.859 52.037 0.005 0.000 0.627 53 A CB -0.578 18.429 19.000 0.011 0.000 0.815 53 A HN 0.121 nan 8.150 nan 0.000 0.443 54 V N 0.135 120.050 119.914 0.002 0.000 2.307 54 V HA -0.262 3.859 4.120 0.001 0.000 0.245 54 V C 2.656 178.746 176.094 -0.006 0.000 1.045 54 V CA 1.978 64.279 62.300 0.002 0.000 1.024 54 V CB -0.617 31.198 31.823 -0.014 0.000 0.651 54 V HN 0.510 nan 8.190 nan 0.000 0.449 55 M N 0.378 119.969 119.600 -0.015 0.000 2.229 55 M HA -0.013 4.467 4.480 0.001 0.000 0.264 55 M C 2.082 178.375 176.300 -0.011 0.000 1.063 55 M CA 1.842 57.131 55.300 -0.018 0.000 1.114 55 M CB -1.472 31.114 32.600 -0.024 0.000 1.387 55 M HN 0.443 nan 8.290 nan 0.000 0.420 56 G N 0.248 109.044 108.800 -0.007 0.000 2.985 56 G HA2 -0.073 3.887 3.960 0.001 0.000 0.209 56 G HA3 -0.073 3.887 3.960 0.001 0.000 0.209 56 G C 0.562 175.460 174.900 -0.003 0.000 1.165 56 G CA -0.265 44.831 45.100 -0.006 0.000 0.776 56 G HN 0.368 nan 8.290 nan 0.000 0.541 57 N N 1.468 120.171 118.700 0.005 0.000 2.452 57 N HA 0.085 4.825 4.740 0.001 0.000 0.266 57 N C -1.217 174.287 175.510 -0.010 0.000 1.209 57 N CA -1.400 51.656 53.050 0.010 0.000 0.929 57 N CB 2.142 40.655 38.487 0.044 0.000 1.063 57 N HN -0.010 nan 8.380 nan 0.000 0.472 58 P HA -0.077 nan 4.420 nan 0.000 0.221 58 P C 0.693 177.936 177.300 -0.095 0.000 1.150 58 P CA 1.122 64.193 63.100 -0.048 0.000 0.800 58 P CB 0.551 32.223 31.700 -0.046 0.000 0.787 59 K N -0.260 120.043 120.400 -0.162 0.000 2.062 59 K HA -0.017 4.304 4.320 0.001 0.000 0.205 59 K C 2.157 178.605 176.600 -0.252 0.000 1.051 59 K CA 0.866 56.907 56.287 -0.411 0.000 0.941 59 K CB -0.688 31.330 32.500 -0.802 0.000 0.719 59 K HN -0.036 nan 8.250 nan 0.000 0.440 60 V N 2.152 122.073 119.914 0.012 0.000 2.287 60 V HA -0.291 3.829 4.120 0.001 0.000 0.248 60 V C 2.085 178.219 176.094 0.066 0.000 1.053 60 V CA 1.810 64.186 62.300 0.127 0.000 1.027 60 V CB -0.365 31.498 31.823 0.068 0.000 0.646 60 V HN 0.306 nan 8.190 nan 0.000 0.447 61 K N 0.094 120.503 120.400 0.015 0.000 2.032 61 K HA -0.181 4.140 4.320 0.001 0.000 0.209 61 K C 2.253 178.863 176.600 0.018 0.000 1.048 61 K CA 1.648 57.939 56.287 0.007 0.000 0.927 61 K CB -0.470 32.024 32.500 -0.010 0.000 0.712 61 K HN 0.494 nan 8.250 nan 0.000 0.441 62 A N 0.599 123.423 122.820 0.005 0.000 1.930 62 A HA -0.202 4.119 4.320 0.001 0.000 0.217 62 A C 1.923 179.560 177.584 0.089 0.000 1.175 62 A CA 1.666 53.715 52.037 0.020 0.000 0.627 62 A CB -0.652 18.335 19.000 -0.020 0.000 0.815 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.219 118.875 119.070 0.040 0.000 2.357 63 H HA -0.006 4.551 4.556 0.001 0.000 0.301 63 H C 2.223 177.614 175.328 0.105 0.000 1.082 63 H CA 1.691 57.824 56.048 0.142 0.000 1.342 63 H CB -0.612 29.336 29.762 0.309 0.000 1.389 63 H HN 0.338 nan 8.280 nan 0.000 0.511 64 G N 0.767 109.600 108.800 0.056 0.000 2.469 64 G HA2 -0.384 3.576 3.960 0.001 0.000 0.219 64 G HA3 -0.384 3.576 3.960 0.001 0.000 0.219 64 G C 1.652 176.541 174.900 -0.019 0.000 1.150 64 G CA 1.344 46.437 45.100 -0.012 0.000 0.763 64 G HN 0.636 nan 8.290 nan 0.000 0.561 65 K N 0.429 120.831 120.400 0.003 0.000 2.097 65 K HA 0.072 4.392 4.320 0.001 0.000 0.205 65 K C 2.258 178.876 176.600 0.030 0.000 1.050 65 K CA 1.439 57.739 56.287 0.021 0.000 0.938 65 K CB -0.221 32.292 32.500 0.022 0.000 0.718 65 K HN 0.295 nan 8.250 nan 0.000 0.442 66 K N 1.119 121.519 120.400 -0.000 0.000 2.026 66 K HA -0.105 4.215 4.320 0.001 0.000 0.208 66 K C 1.960 178.565 176.600 0.008 0.000 1.048 66 K CA 1.517 57.808 56.287 0.008 0.000 0.929 66 K CB -0.071 32.428 32.500 -0.002 0.000 0.713 66 K HN 0.063 nan 8.250 nan 0.000 0.439 67 V N 1.052 120.913 119.914 -0.089 0.000 2.261 67 V HA -0.231 3.889 4.120 0.001 0.000 0.246 67 V C 2.214 178.369 176.094 0.101 0.000 1.047 67 V CA 1.621 63.908 62.300 -0.023 0.000 1.015 67 V CB -0.339 31.422 31.823 -0.103 0.000 0.642 67 V HN 0.322 nan 8.190 nan 0.000 0.446 68 L N 0.528 121.813 121.223 0.102 0.000 2.395 68 L HA 0.119 4.460 4.340 0.001 0.000 0.218 68 L C 2.267 179.338 176.870 0.335 0.000 1.130 68 L CA 1.500 56.476 54.840 0.227 0.000 0.826 68 L CB -0.735 41.437 42.059 0.187 0.000 0.941 68 L HN 0.313 nan 8.230 nan 0.000 0.451 69 G N -1.029 107.903 108.800 0.221 0.000 2.418 69 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 69 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 69 G C 1.650 176.688 174.900 0.229 0.000 1.158 69 G CA 0.683 45.912 45.100 0.214 0.000 0.771 69 G HN 0.501 nan 8.290 nan 0.000 0.545 70 A N 0.355 123.311 122.820 0.226 0.000 1.902 70 A HA 0.074 4.395 4.320 0.001 0.000 0.217 70 A C 2.169 179.957 177.584 0.341 0.000 1.181 70 A CA 1.537 53.726 52.037 0.253 0.000 0.623 70 A CB -0.577 18.590 19.000 0.279 0.000 0.818 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 F N 0.792 120.860 119.950 0.198 0.000 2.095 71 F HA -0.191 4.337 4.527 0.001 0.000 0.298 71 F C 2.722 178.560 175.800 0.063 0.000 1.104 71 F CA 1.918 60.005 58.000 0.146 0.000 1.232 71 F CB -0.471 38.568 39.000 0.065 0.000 0.987 71 F HN 0.225 nan 8.300 nan 0.000 0.475 72 S N 0.061 115.954 115.700 0.323 0.000 2.365 72 S HA -0.240 4.231 4.470 0.001 0.000 0.225 72 S C 1.784 176.407 174.600 0.039 0.000 1.039 72 S CA 1.862 60.212 58.200 0.249 0.000 1.033 72 S CB -0.622 62.896 63.200 0.530 0.000 0.887 72 S HN 0.516 nan 8.310 nan 0.000 0.447 73 D N 0.440 120.885 120.400 0.074 0.000 2.144 73 D HA -0.052 4.588 4.640 0.001 0.000 0.199 73 D C 2.062 178.334 176.300 -0.047 0.000 0.984 73 D CA 1.240 55.253 54.000 0.022 0.000 0.834 73 D CB -0.929 39.888 40.800 0.029 0.000 0.955 73 D HN 0.549 nan 8.370 nan 0.000 0.465 74 G N 0.786 109.516 108.800 -0.118 0.000 2.471 74 G HA2 -0.155 3.805 3.960 0.001 0.000 0.219 74 G HA3 -0.155 3.805 3.960 0.001 0.000 0.219 74 G C 1.722 176.490 174.900 -0.220 0.000 1.125 74 G CA 0.049 45.041 45.100 -0.180 0.000 0.775 74 G HN 0.243 nan 8.290 nan 0.000 0.548 75 L N 0.497 121.504 121.223 -0.360 0.000 2.362 75 L HA 0.082 4.423 4.340 0.001 0.000 0.219 75 L C 2.977 179.672 176.870 -0.293 0.000 1.134 75 L CA 0.617 55.210 54.840 -0.411 0.000 0.807 75 L CB -0.026 41.681 42.059 -0.586 0.000 0.927 75 L HN 0.274 nan 8.230 nan 0.000 0.447 76 A N -1.534 121.114 122.820 -0.287 0.000 2.208 76 A HA -0.034 4.286 4.320 0.001 0.000 0.209 76 A C 0.681 177.869 177.584 -0.660 0.000 1.161 76 A CA 0.533 52.317 52.037 -0.421 0.000 0.782 76 A CB -0.526 18.201 19.000 -0.455 0.000 0.816 76 A HN 0.512 nan 8.150 nan 0.000 0.477 77 H N -1.259 117.709 119.070 -0.170 0.000 2.676 77 H HA 0.357 4.914 4.556 0.001 0.000 0.238 77 H C 0.786 176.025 175.328 -0.147 0.000 1.276 77 H CA -0.345 55.609 56.048 -0.157 0.000 0.983 77 H CB 0.196 29.844 29.762 -0.190 0.000 2.000 77 H HN 0.236 nan 8.280 nan 0.000 0.584 78 L N -0.271 120.894 121.223 -0.097 0.000 2.353 78 L HA -0.141 4.199 4.340 0.001 0.000 0.220 78 L C 0.709 177.541 176.870 -0.063 0.000 1.133 78 L CA 1.426 56.204 54.840 -0.103 0.000 0.798 78 L CB 0.112 42.080 42.059 -0.152 0.000 0.922 78 L HN 0.377 nan 8.230 nan 0.000 0.445 79 D N -1.069 119.305 120.400 -0.043 0.000 2.340 79 D HA -0.010 4.631 4.640 0.001 0.000 0.217 79 D C 0.427 176.722 176.300 -0.009 0.000 1.081 79 D CA 0.258 54.244 54.000 -0.023 0.000 0.842 79 D CB 0.174 40.958 40.800 -0.025 0.000 0.934 79 D HN 0.084 nan 8.370 nan 0.000 0.511 80 N N 0.006 118.702 118.700 -0.007 0.000 2.605 80 N HA 0.102 4.843 4.740 0.001 0.000 0.265 80 N C 0.405 175.888 175.510 -0.045 0.000 1.625 80 N CA 0.031 53.064 53.050 -0.028 0.000 0.862 80 N CB -0.047 38.420 38.487 -0.033 0.000 1.415 80 N HN -0.072 nan 8.380 nan 0.000 0.513 81 L N 0.096 121.313 121.223 -0.010 0.000 2.056 81 L HA -0.047 4.294 4.340 0.001 0.000 0.207 81 L C 2.096 179.019 176.870 0.088 0.000 1.078 81 L CA 1.055 55.934 54.840 0.065 0.000 0.749 81 L CB -0.138 41.984 42.059 0.104 0.000 0.901 81 L HN 0.281 nan 8.230 nan 0.000 0.433 82 K N 0.056 120.453 120.400 -0.005 0.000 2.032 82 K HA -0.144 4.177 4.320 0.001 0.000 0.209 82 K C 2.132 178.723 176.600 -0.016 0.000 1.048 82 K CA 1.452 57.709 56.287 -0.050 0.000 0.927 82 K CB -0.495 31.869 32.500 -0.228 0.000 0.712 82 K HN 0.399 nan 8.250 nan 0.000 0.441 83 G N 0.265 109.030 108.800 -0.057 0.000 2.402 83 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 83 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 83 G C 1.453 176.279 174.900 -0.124 0.000 1.162 83 G CA 1.243 46.301 45.100 -0.070 0.000 0.777 83 G HN 0.225 nan 8.290 nan 0.000 0.539 84 T N 0.644 115.065 114.554 -0.222 0.000 2.759 84 T HA -0.093 4.258 4.350 0.001 0.000 0.269 84 T C 1.510 175.955 174.700 -0.424 0.000 1.042 84 T CA 1.016 62.853 62.100 -0.437 0.000 1.140 84 T CB -0.237 68.234 68.868 -0.660 0.000 0.864 84 T HN 0.237 nan 8.240 nan 0.000 0.455 85 F N -0.002 119.907 119.950 -0.069 0.000 2.682 85 F HA 0.570 5.098 4.527 0.001 0.000 0.308 85 F C 1.916 177.717 175.800 0.001 0.000 1.093 85 F CA -0.928 57.045 58.000 -0.045 0.000 1.244 85 F CB -0.430 38.525 39.000 -0.075 0.000 1.052 85 F HN 0.052 nan 8.300 nan 0.000 0.573 86 A N 0.375 123.284 122.820 0.149 0.000 1.873 86 A HA -0.277 4.044 4.320 0.001 0.000 0.218 86 A C 2.383 180.039 177.584 0.120 0.000 1.193 86 A CA 2.838 54.961 52.037 0.143 0.000 0.629 86 A CB -1.324 17.733 19.000 0.095 0.000 0.826 86 A HN 0.388 nan 8.150 nan 0.000 0.447 87 T N -2.090 112.514 114.554 0.084 0.000 2.951 87 T HA 0.055 4.406 4.350 0.001 0.000 0.268 87 T C 1.788 176.555 174.700 0.112 0.000 1.073 87 T CA 1.195 63.338 62.100 0.071 0.000 1.134 87 T CB -0.401 68.490 68.868 0.039 0.000 0.884 87 T HN 0.279 nan 8.240 nan 0.000 0.479 88 L N 0.963 122.287 121.223 0.169 0.000 2.141 88 L HA -0.018 4.323 4.340 0.001 0.000 0.209 88 L C 3.127 180.182 176.870 0.308 0.000 1.094 88 L CA 1.116 56.109 54.840 0.256 0.000 0.763 88 L CB -0.545 41.708 42.059 0.323 0.000 0.908 88 L HN 0.391 nan 8.230 nan 0.000 0.437 89 S N -0.045 115.786 115.700 0.219 0.000 2.355 89 S HA -0.196 4.275 4.470 0.001 0.000 0.222 89 S C 1.771 176.456 174.600 0.142 0.000 1.031 89 S CA 1.370 59.708 58.200 0.230 0.000 0.993 89 S CB -0.049 63.292 63.200 0.234 0.000 0.859 89 S HN 0.438 nan 8.310 nan 0.000 0.453 90 E N 0.515 120.768 120.200 0.088 0.000 2.085 90 E HA -0.184 4.167 4.350 0.001 0.000 0.194 90 E C 2.137 178.727 176.600 -0.016 0.000 0.994 90 E CA 1.375 57.784 56.400 0.014 0.000 0.801 90 E CB -0.370 29.340 29.700 0.017 0.000 0.743 90 E HN 0.448 nan 8.360 nan 0.000 0.453 91 L N 0.617 121.856 121.223 0.027 0.000 2.042 91 L HA -0.194 4.147 4.340 0.001 0.000 0.210 91 L C 2.029 178.843 176.870 -0.092 0.000 1.076 91 L CA 1.964 56.782 54.840 -0.035 0.000 0.749 91 L CB -0.292 41.751 42.059 -0.026 0.000 0.893 91 L HN 0.071 nan 8.230 nan 0.000 0.432 92 H N -2.370 116.689 119.070 -0.018 0.000 2.462 92 H HA -0.117 4.439 4.556 0.001 0.000 0.292 92 H C 2.284 177.523 175.328 -0.148 0.000 1.049 92 H CA 1.531 57.598 56.048 0.032 0.000 1.334 92 H CB -0.238 29.725 29.762 0.335 0.000 1.404 92 H HN 0.565 nan 8.280 nan 0.000 0.544 93 C N 0.212 119.293 119.300 -0.365 0.000 2.576 93 C HA -0.065 4.395 4.460 0.001 0.000 0.281 93 C C 2.190 176.999 174.990 -0.302 0.000 1.292 93 C CA 0.850 59.445 59.018 -0.704 0.000 1.697 93 C CB -0.378 26.606 27.740 -1.260 0.000 2.109 93 C HN 0.517 nan 8.230 nan 0.000 0.497 94 D N 0.416 120.698 120.400 -0.197 0.000 2.149 94 D HA -0.036 4.604 4.640 0.001 0.000 0.201 94 D C 2.160 178.345 176.300 -0.192 0.000 0.972 94 D CA 1.112 55.066 54.000 -0.076 0.000 0.835 94 D CB -0.214 40.597 40.800 0.019 0.000 0.966 94 D HN 0.522 nan 8.370 nan 0.000 0.476 95 K N -0.247 119.946 120.400 -0.345 0.000 2.344 95 K HA 0.248 4.568 4.320 0.001 0.000 0.200 95 K C 2.148 178.358 176.600 -0.650 0.000 1.132 95 K CA 0.074 56.136 56.287 -0.376 0.000 0.935 95 K CB 0.228 32.624 32.500 -0.173 0.000 1.089 95 K HN 0.146 nan 8.250 nan 0.000 0.496 96 L N 0.630 121.529 121.223 -0.541 0.000 2.416 96 L HA 0.104 4.445 4.340 0.001 0.000 0.216 96 L C -0.288 176.431 176.870 -0.252 0.000 1.098 96 L CA 0.139 54.765 54.840 -0.356 0.000 0.840 96 L CB -0.476 41.416 42.059 -0.278 0.000 0.981 96 L HN 0.310 nan 8.230 nan 0.000 0.462 97 H N -0.908 118.197 119.070 0.058 0.000 2.756 97 H HA -0.099 4.457 4.556 0.001 0.000 0.315 97 H C -0.394 175.070 175.328 0.227 0.000 1.210 97 H CA 0.128 56.251 56.048 0.124 0.000 1.150 97 H CB -2.229 27.599 29.762 0.110 0.000 1.463 97 H HN 0.069 nan 8.280 nan 0.000 0.427 98 V N 1.496 121.526 119.914 0.193 0.000 2.364 98 V HA 0.048 4.169 4.120 0.001 0.000 0.272 98 V C 0.968 177.093 176.094 0.052 0.000 1.036 98 V CA -0.650 61.642 62.300 -0.013 0.000 0.880 98 V CB 1.758 33.444 31.823 -0.228 0.000 0.991 98 V HN 0.305 nan 8.190 nan 0.000 0.460 99 D N 7.774 128.214 120.400 0.067 0.000 2.472 99 D HA 0.060 4.700 4.640 0.001 0.000 0.248 99 D C -1.530 174.536 176.300 -0.390 0.000 1.174 99 D CA -1.566 52.400 54.000 -0.056 0.000 0.883 99 D CB 1.743 42.569 40.800 0.044 0.000 1.149 99 D HN 0.242 nan 8.370 nan 0.000 0.488 100 P HA -0.122 nan 4.420 nan 0.000 0.226 100 P C 0.910 177.952 177.300 -0.430 0.000 1.146 100 P CA 0.658 63.327 63.100 -0.718 0.000 0.773 100 P CB 0.277 31.699 31.700 -0.464 0.000 0.772 101 E N 0.295 120.339 120.200 -0.260 0.000 2.209 101 E HA -0.197 4.153 4.350 0.001 0.000 0.196 101 E C 1.735 178.245 176.600 -0.150 0.000 0.993 101 E CA 1.291 57.611 56.400 -0.134 0.000 0.819 101 E CB -0.949 28.715 29.700 -0.059 0.000 0.745 101 E HN 0.159 nan 8.360 nan 0.000 0.477 102 N N -0.333 118.213 118.700 -0.257 0.000 2.166 102 N HA -0.149 4.592 4.740 0.001 0.000 0.186 102 N C 1.406 176.832 175.510 -0.140 0.000 1.019 102 N CA 1.153 54.081 53.050 -0.203 0.000 0.856 102 N CB -0.317 38.027 38.487 -0.238 0.000 0.993 102 N HN 0.244 nan 8.380 nan 0.000 0.426 103 F N 1.542 121.447 119.950 -0.076 0.000 2.171 103 F HA -0.056 4.471 4.527 0.001 0.000 0.300 103 F C 2.466 178.225 175.800 -0.070 0.000 1.090 103 F CA 0.744 58.687 58.000 -0.095 0.000 1.293 103 F CB -0.700 38.217 39.000 -0.139 0.000 1.013 103 F HN -0.066 nan 8.300 nan 0.000 0.486 104 R N 0.078 120.633 120.500 0.091 0.000 2.073 104 R HA -0.045 4.295 4.340 0.001 0.000 0.229 104 R C 2.250 178.554 176.300 0.006 0.000 1.120 104 R CA 0.919 57.045 56.100 0.043 0.000 0.967 104 R CB -0.617 29.692 30.300 0.014 0.000 0.862 104 R HN 0.264 nan 8.270 nan 0.000 0.436 105 L N 0.172 121.362 121.223 -0.054 0.000 2.046 105 L HA -0.176 4.164 4.340 0.001 0.000 0.208 105 L C 2.235 179.103 176.870 -0.002 0.000 1.077 105 L CA 0.744 55.507 54.840 -0.128 0.000 0.747 105 L CB -0.463 41.401 42.059 -0.326 0.000 0.896 105 L HN 0.205 nan 8.230 nan 0.000 0.432 106 L N 0.265 121.504 121.223 0.025 0.000 2.093 106 L HA -0.037 4.304 4.340 0.001 0.000 0.208 106 L C 2.336 179.218 176.870 0.020 0.000 1.085 106 L CA 2.000 56.865 54.840 0.042 0.000 0.755 106 L CB -1.043 41.053 42.059 0.061 0.000 0.904 106 L HN 0.114 nan 8.230 nan 0.000 0.435 107 G N -0.653 108.166 108.800 0.032 0.000 2.418 107 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 107 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 107 G C 1.416 176.352 174.900 0.059 0.000 1.158 107 G CA 0.851 45.973 45.100 0.037 0.000 0.771 107 G HN 0.455 nan 8.290 nan 0.000 0.545 108 N N 0.226 118.967 118.700 0.068 0.000 2.188 108 N HA -0.067 4.673 4.740 0.001 0.000 0.184 108 N C 2.291 177.852 175.510 0.085 0.000 1.018 108 N CA 0.830 53.934 53.050 0.090 0.000 0.858 108 N CB -0.392 38.154 38.487 0.098 0.000 0.989 108 N HN 0.192 nan 8.380 nan 0.000 0.426 109 V N 1.198 121.163 119.914 0.085 0.000 2.427 109 V HA -0.143 3.978 4.120 0.001 0.000 0.248 109 V C 2.280 178.374 176.094 0.000 0.000 1.051 109 V CA 0.886 63.220 62.300 0.056 0.000 1.048 109 V CB -0.461 31.404 31.823 0.071 0.000 0.666 109 V HN 0.199 nan 8.190 nan 0.000 0.456 110 L N 0.035 121.248 121.223 -0.016 0.000 2.046 110 L HA -0.096 4.245 4.340 0.001 0.000 0.208 110 L C 2.347 179.183 176.870 -0.056 0.000 1.077 110 L CA 1.853 56.659 54.840 -0.057 0.000 0.747 110 L CB -0.542 41.447 42.059 -0.118 0.000 0.896 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.196 118.720 119.914 0.004 0.000 2.407 111 V HA -0.342 3.779 4.120 0.001 0.000 0.248 111 V C 2.639 178.671 176.094 -0.103 0.000 1.055 111 V CA 1.816 64.119 62.300 0.004 0.000 1.049 111 V CB -0.786 31.145 31.823 0.180 0.000 0.662 111 V HN 0.639 nan 8.190 nan 0.000 0.455 112 C N -0.773 118.508 119.300 -0.032 0.000 2.429 112 C HA -0.097 4.364 4.460 0.001 0.000 0.277 112 C C 2.741 177.684 174.990 -0.079 0.000 1.262 112 C CA 0.825 59.819 59.018 -0.038 0.000 1.733 112 C CB -0.767 26.964 27.740 -0.015 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 1.058 120.923 119.914 -0.082 0.000 2.343 113 V HA -0.217 3.903 4.120 0.001 0.000 0.247 113 V C 2.304 178.343 176.094 -0.091 0.000 1.051 113 V CA 1.842 64.110 62.300 -0.053 0.000 1.036 113 V CB -0.612 31.175 31.823 -0.061 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.091 121.168 121.223 -0.244 0.000 2.083 114 L HA -0.148 4.192 4.340 0.001 0.000 0.209 114 L C 2.718 179.316 176.870 -0.454 0.000 1.083 114 L CA 1.507 56.145 54.840 -0.336 0.000 0.752 114 L CB -0.820 40.855 42.059 -0.640 0.000 0.899 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 A N -1.051 121.375 122.820 -0.656 0.000 1.902 115 A HA -0.267 4.053 4.320 0.001 0.000 0.217 115 A C 2.264 179.852 177.584 0.006 0.000 1.181 115 A CA 1.605 53.465 52.037 -0.295 0.000 0.623 115 A CB -0.918 18.053 19.000 -0.048 0.000 0.818 115 A HN 0.506 nan 8.150 nan 0.000 0.443 116 H N -1.997 117.018 119.070 -0.093 0.000 2.321 116 H HA -0.217 4.340 4.556 0.001 0.000 0.300 116 H C 2.164 177.446 175.328 -0.076 0.000 1.087 116 H CA 2.093 58.106 56.048 -0.058 0.000 1.319 116 H CB -0.103 29.623 29.762 -0.059 0.000 1.379 116 H HN 0.704 nan 8.280 nan 0.000 0.501 117 H N -0.965 117.959 119.070 -0.244 0.000 2.387 117 H HA -0.114 4.443 4.556 0.001 0.000 0.299 117 H C 1.173 176.164 175.328 -0.561 0.000 1.090 117 H CA 2.095 57.857 56.048 -0.477 0.000 1.332 117 H CB 0.044 29.476 29.762 -0.549 0.000 1.386 117 H HN 0.246 nan 8.280 nan 0.000 0.516 118 F N -0.856 119.080 119.950 -0.024 0.000 2.682 118 F HA 0.244 4.772 4.527 0.001 0.000 0.308 118 F C 1.886 177.700 175.800 0.023 0.000 1.093 118 F CA 0.446 58.452 58.000 0.010 0.000 1.244 118 F CB 0.310 39.364 39.000 0.090 0.000 1.052 118 F HN 0.375 nan 8.300 nan 0.000 0.573 119 G N 2.005 110.885 108.800 0.134 0.000 2.652 119 G HA2 -0.488 3.473 3.960 0.001 0.000 0.318 119 G HA3 -0.488 3.473 3.960 0.001 0.000 0.318 119 G C 1.437 176.443 174.900 0.177 0.000 1.295 119 G CA 0.924 46.092 45.100 0.113 0.000 0.999 119 G HN 0.474 nan 8.290 nan 0.000 0.548 120 K N 1.070 121.543 120.400 0.122 0.000 2.360 120 K HA -0.010 4.311 4.320 0.001 0.000 0.201 120 K C 2.070 178.749 176.600 0.132 0.000 1.046 120 K CA 2.076 58.431 56.287 0.113 0.000 0.945 120 K CB -0.096 32.447 32.500 0.072 0.000 0.750 120 K HN 0.633 nan 8.250 nan 0.000 0.464 121 E N 0.127 120.432 120.200 0.174 0.000 2.347 121 E HA -0.120 4.230 4.350 0.001 0.000 0.196 121 E C -0.411 176.299 176.600 0.184 0.000 1.008 121 E CA 0.142 56.641 56.400 0.164 0.000 0.852 121 E CB 0.047 29.868 29.700 0.202 0.000 0.783 121 E HN 0.356 nan 8.360 nan 0.000 0.505 122 F N 2.499 122.497 119.950 0.080 0.000 2.573 122 F HA 0.112 4.640 4.527 0.001 0.000 0.349 122 F C 0.179 176.011 175.800 0.053 0.000 1.213 122 F CA -0.377 57.654 58.000 0.053 0.000 1.300 122 F CB -0.273 38.778 39.000 0.086 0.000 1.661 122 F HN -0.194 nan 8.300 nan 0.000 0.616 123 T N 1.781 116.246 114.554 -0.148 0.000 2.828 123 T HA 0.274 4.624 4.350 0.001 0.000 0.290 123 T C -1.656 172.920 174.700 -0.206 0.000 1.019 123 T CA -1.593 60.440 62.100 -0.111 0.000 1.031 123 T CB 1.317 70.149 68.868 -0.059 0.000 1.001 123 T HN 0.157 nan 8.240 nan 0.000 0.531 124 P HA -0.029 nan 4.420 nan 0.000 0.215 124 P C -1.448 175.783 177.300 -0.115 0.000 1.157 124 P CA 1.358 64.400 63.100 -0.097 0.000 0.874 124 P CB -1.204 30.474 31.700 -0.037 0.000 0.790 125 P HA -0.075 nan 4.420 nan 0.000 0.218 125 P C 1.582 178.821 177.300 -0.101 0.000 1.149 125 P CA 0.955 64.010 63.100 -0.074 0.000 0.817 125 P CB -0.433 31.236 31.700 -0.050 0.000 0.785 126 V N 0.109 119.922 119.914 -0.168 0.000 2.453 126 V HA -0.231 3.889 4.120 0.001 0.000 0.247 126 V C 2.761 178.704 176.094 -0.251 0.000 1.048 126 V CA 1.746 63.945 62.300 -0.170 0.000 1.049 126 V CB -1.193 30.505 31.823 -0.209 0.000 0.672 126 V HN 0.190 nan 8.190 nan 0.000 0.457 127 Q N 0.280 119.747 119.800 -0.555 0.000 2.084 127 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 127 Q C 2.254 178.246 176.000 -0.013 0.000 0.978 127 Q CA 2.041 57.608 55.803 -0.394 0.000 0.844 127 Q CB -0.276 28.276 28.738 -0.311 0.000 0.898 127 Q HN 0.608 nan 8.270 nan 0.000 0.426 128 A N 0.883 123.678 122.820 -0.042 0.000 1.908 128 A HA -0.166 4.154 4.320 0.001 0.000 0.218 128 A C 2.287 179.885 177.584 0.023 0.000 1.181 128 A CA 1.903 53.943 52.037 0.005 0.000 0.627 128 A CB -0.994 17.997 19.000 -0.015 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.445 129 A N -1.866 120.958 122.820 0.007 0.000 1.898 129 A HA -0.029 4.292 4.320 0.001 0.000 0.216 129 A C 2.084 179.643 177.584 -0.041 0.000 1.181 129 A CA 1.418 53.434 52.037 -0.036 0.000 0.620 129 A CB -0.745 18.211 19.000 -0.074 0.000 0.819 129 A HN 0.570 nan 8.150 nan 0.000 0.442 130 Y N 0.253 120.581 120.300 0.047 0.000 2.293 130 Y HA -0.192 4.358 4.550 0.001 0.000 0.291 130 Y C 2.814 178.787 175.900 0.122 0.000 1.137 130 Y CA 1.679 59.858 58.100 0.132 0.000 1.202 130 Y CB 0.023 38.654 38.460 0.285 0.000 0.990 130 Y HN 0.316 nan 8.280 nan 0.000 0.537 131 Q N 0.432 120.367 119.800 0.225 0.000 2.124 131 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 131 Q C 1.987 178.044 176.000 0.094 0.000 0.977 131 Q CA 1.366 57.263 55.803 0.156 0.000 0.850 131 Q CB -0.243 28.566 28.738 0.119 0.000 0.901 131 Q HN 0.521 nan 8.270 nan 0.000 0.429 132 K N -0.034 120.396 120.400 0.050 0.000 2.057 132 K HA -0.070 4.250 4.320 0.001 0.000 0.206 132 K C 2.216 178.818 176.600 0.003 0.000 1.050 132 K CA 1.119 57.415 56.287 0.016 0.000 0.935 132 K CB -0.040 32.453 32.500 -0.010 0.000 0.715 132 K HN -0.022 nan 8.250 nan 0.000 0.439 133 V N 1.534 121.435 119.914 -0.020 0.000 2.307 133 V HA -0.218 3.903 4.120 0.001 0.000 0.245 133 V C 2.394 178.513 176.094 0.042 0.000 1.045 133 V CA 1.872 64.140 62.300 -0.053 0.000 1.024 133 V CB -0.448 31.271 31.823 -0.173 0.000 0.651 133 V HN 0.241 nan 8.190 nan 0.000 0.449 134 V N -0.805 119.194 119.914 0.142 0.000 2.515 134 V HA -0.101 4.020 4.120 0.001 0.000 0.250 134 V C 2.446 178.592 176.094 0.086 0.000 1.058 134 V CA 1.810 64.217 62.300 0.178 0.000 1.064 134 V CB -1.317 30.618 31.823 0.187 0.000 0.675 134 V HN 0.375 nan 8.190 nan 0.000 0.461 135 A N 1.414 124.271 122.820 0.062 0.000 1.930 135 A HA 0.097 4.417 4.320 0.001 0.000 0.217 135 A C 2.388 179.977 177.584 0.008 0.000 1.175 135 A CA 1.822 53.881 52.037 0.036 0.000 0.627 135 A CB -1.445 17.577 19.000 0.036 0.000 0.815 135 A HN 0.682 nan 8.150 nan 0.000 0.443 136 G N -0.522 108.276 108.800 -0.004 0.000 2.418 136 G HA2 -0.104 3.856 3.960 0.001 0.000 0.217 136 G HA3 -0.104 3.856 3.960 0.001 0.000 0.217 136 G C 1.513 176.381 174.900 -0.054 0.000 1.158 136 G CA 1.234 46.320 45.100 -0.023 0.000 0.771 136 G HN 0.300 nan 8.290 nan 0.000 0.545 137 V N 1.597 121.464 119.914 -0.078 0.000 2.295 137 V HA -0.132 3.989 4.120 0.001 0.000 0.246 137 V C 3.352 179.272 176.094 -0.289 0.000 1.049 137 V CA 2.040 64.212 62.300 -0.214 0.000 1.024 137 V CB -0.920 30.811 31.823 -0.153 0.000 0.648 137 V HN 0.475 nan 8.190 nan 0.000 0.447 138 A N 0.471 123.203 122.820 -0.147 0.000 1.908 138 A HA -0.271 4.050 4.320 0.001 0.000 0.218 138 A C 2.046 179.588 177.584 -0.071 0.000 1.181 138 A CA 2.324 54.304 52.037 -0.096 0.000 0.627 138 A CB -0.729 18.296 19.000 0.041 0.000 0.818 138 A HN 0.601 nan 8.150 nan 0.000 0.445 139 N N 0.234 118.910 118.700 -0.040 0.000 2.188 139 N HA -0.048 4.693 4.740 0.001 0.000 0.184 139 N C 1.837 177.350 175.510 0.005 0.000 1.018 139 N CA 1.531 54.581 53.050 0.000 0.000 0.858 139 N CB -0.607 37.884 38.487 0.007 0.000 0.989 139 N HN 0.472 nan 8.380 nan 0.000 0.426 140 A N 0.806 123.595 122.820 -0.053 0.000 1.930 140 A HA -0.013 4.308 4.320 0.001 0.000 0.217 140 A C 2.276 179.846 177.584 -0.023 0.000 1.175 140 A CA 0.845 52.873 52.037 -0.015 0.000 0.627 140 A CB -0.659 18.357 19.000 0.027 0.000 0.815 140 A HN 0.220 nan 8.150 nan 0.000 0.443 141 L N -1.094 119.975 121.223 -0.257 0.000 2.291 141 L HA -0.087 4.253 4.340 0.001 0.000 0.214 141 L C 2.689 179.582 176.870 0.038 0.000 1.120 141 L CA 0.827 55.454 54.840 -0.356 0.000 0.799 141 L CB -0.184 41.153 42.059 -1.205 0.000 0.925 141 L HN 0.427 nan 8.230 nan 0.000 0.446 142 A N -2.033 120.835 122.820 0.080 0.000 2.238 142 A HA -0.115 4.205 4.320 0.001 0.000 0.210 142 A C 2.079 179.817 177.584 0.256 0.000 1.179 142 A CA 0.138 52.236 52.037 0.101 0.000 0.827 142 A CB -0.699 18.286 19.000 -0.026 0.000 0.856 142 A HN 0.440 nan 8.150 nan 0.000 0.488 143 H N 0.281 119.444 119.070 0.156 0.000 2.387 143 H HA -0.054 4.502 4.556 0.001 0.000 0.299 143 H C 0.545 175.988 175.328 0.192 0.000 1.099 143 H CA 1.425 57.556 56.048 0.139 0.000 1.315 143 H CB 0.256 30.073 29.762 0.092 0.000 1.380 143 H HN 0.147 nan 8.280 nan 0.000 0.513 144 K N 0.761 121.247 120.400 0.143 0.000 2.410 144 K HA 0.039 4.359 4.320 0.001 0.000 0.200 144 K C -0.669 176.049 176.600 0.197 0.000 1.023 144 K CA -0.231 56.077 56.287 0.035 0.000 1.149 144 K CB -0.566 31.973 32.500 0.065 0.000 0.859 144 K HN 0.233 nan 8.250 nan 0.000 0.514 145 Y N 1.451 121.813 120.300 0.105 0.000 2.397 145 Y HA 0.085 4.635 4.550 0.001 0.000 0.335 145 Y C 1.172 177.176 175.900 0.173 0.000 1.213 145 Y CA -0.073 58.119 58.100 0.152 0.000 1.391 145 Y CB 0.478 38.996 38.460 0.096 0.000 1.293 145 Y HN 0.301 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496