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 1a96_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.658 176.600 0.096 0.000 1.382 3 E CA 0.000 56.432 56.400 0.053 0.000 0.976 3 E CB 0.000 29.730 29.700 0.049 0.000 0.812 4 K N 1.975 122.429 120.400 0.091 0.000 2.316 4 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 4 K C -1.522 175.144 176.600 0.109 0.000 0.934 4 K CA -0.965 55.398 56.287 0.126 0.000 0.802 4 K CB 2.030 34.591 32.500 0.101 0.000 1.171 4 K HN 0.406 nan 8.250 nan 0.000 0.426 5 Y N 4.355 124.618 120.300 -0.061 0.000 2.402 5 Y HA 0.253 4.803 4.550 -0.000 0.000 0.332 5 Y C -0.524 175.270 175.900 -0.178 0.000 0.960 5 Y CA -1.032 56.990 58.100 -0.130 0.000 1.228 5 Y CB 0.498 38.837 38.460 -0.201 0.000 1.120 5 Y HN 0.383 nan 8.280 nan 0.000 0.491 6 I N 7.374 127.698 120.570 -0.410 0.000 2.416 6 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 6 I C -0.384 175.468 176.117 -0.442 0.000 1.051 6 I CA -0.439 60.653 61.300 -0.347 0.000 1.375 6 I CB 0.787 38.639 38.000 -0.247 0.000 1.407 6 I HN 0.283 nan 8.210 nan 0.000 0.516 7 V N 6.159 125.868 119.914 -0.341 0.000 2.349 7 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 7 V C 0.602 176.528 176.094 -0.280 0.000 1.014 7 V CA -0.687 61.461 62.300 -0.254 0.000 0.826 7 V CB 1.513 33.212 31.823 -0.208 0.000 1.009 7 V HN 0.915 nan 8.190 nan 0.000 0.431 8 T N 0.019 114.460 114.554 -0.189 0.000 2.816 8 T HA 0.225 4.575 4.350 -0.000 0.000 0.282 8 T C 0.843 175.472 174.700 -0.119 0.000 0.993 8 T CA -0.200 61.800 62.100 -0.167 0.000 0.994 8 T CB 0.931 69.770 68.868 -0.048 0.000 1.025 8 T HN 0.517 nan 8.240 nan 0.000 0.529 9 W N 0.253 121.547 121.300 -0.009 0.000 2.358 9 W HA -0.020 4.640 4.660 -0.000 0.000 0.303 9 W C 2.189 178.712 176.519 0.006 0.000 1.208 9 W CA 0.903 58.262 57.345 0.024 0.000 1.274 9 W CB -0.363 29.118 29.460 0.036 0.000 1.138 9 W HN 0.715 nan 8.180 nan 0.000 0.515 10 D N -0.240 120.287 120.400 0.211 0.000 2.104 10 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 10 D C 2.148 178.450 176.300 0.004 0.000 0.994 10 D CA 1.523 55.578 54.000 0.092 0.000 0.830 10 D CB -0.555 40.278 40.800 0.054 0.000 0.959 10 D HN 0.066 nan 8.370 nan 0.000 0.452 11 M N 0.128 119.705 119.600 -0.038 0.000 2.132 11 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 11 M C 2.352 178.490 176.300 -0.270 0.000 1.065 11 M CA 0.605 55.796 55.300 -0.182 0.000 1.122 11 M CB -0.940 31.608 32.600 -0.086 0.000 1.365 11 M HN 0.057 nan 8.290 nan 0.000 0.411 12 L N 0.670 121.891 121.223 -0.004 0.000 2.046 12 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 12 L C 2.490 179.399 176.870 0.065 0.000 1.077 12 L CA 1.929 56.837 54.840 0.113 0.000 0.747 12 L CB -0.790 41.366 42.059 0.162 0.000 0.896 12 L HN 0.384 nan 8.230 nan 0.000 0.432 13 Q N -0.612 119.228 119.800 0.067 0.000 2.119 13 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 13 Q C 2.262 178.256 176.000 -0.012 0.000 0.972 13 Q CA 1.996 57.835 55.803 0.060 0.000 0.847 13 Q CB -0.164 28.623 28.738 0.081 0.000 0.903 13 Q HN 0.662 nan 8.270 nan 0.000 0.433 14 I N 0.289 120.799 120.570 -0.099 0.000 2.226 14 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 14 I C 2.066 178.127 176.117 -0.093 0.000 1.100 14 I CA 0.998 62.221 61.300 -0.128 0.000 1.374 14 I CB -0.381 37.496 38.000 -0.205 0.000 1.057 14 I HN 0.344 nan 8.210 nan 0.000 0.413 15 H N 0.627 119.684 119.070 -0.021 0.000 2.357 15 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 15 H C 2.365 177.641 175.328 -0.087 0.000 1.082 15 H CA 1.372 57.370 56.048 -0.084 0.000 1.342 15 H CB -0.491 29.163 29.762 -0.180 0.000 1.389 15 H HN 0.327 nan 8.280 nan 0.000 0.511 16 A N 1.408 124.262 122.820 0.056 0.000 1.933 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 16 A C 2.491 180.080 177.584 0.008 0.000 1.175 16 A CA 1.387 53.436 52.037 0.020 0.000 0.628 16 A CB -0.366 18.659 19.000 0.042 0.000 0.814 16 A HN 0.302 nan 8.150 nan 0.000 0.444 17 R N -0.445 120.062 120.500 0.012 0.000 2.115 17 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 17 R C 2.164 178.468 176.300 0.006 0.000 1.100 17 R CA 1.367 57.472 56.100 0.008 0.000 0.980 17 R CB -0.214 30.089 30.300 0.006 0.000 0.875 17 R HN 0.505 nan 8.270 nan 0.000 0.445 18 K N 0.539 120.945 120.400 0.009 0.000 2.009 18 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 18 K C 2.032 178.625 176.600 -0.012 0.000 1.049 18 K CA 1.210 57.499 56.287 0.004 0.000 0.929 18 K CB -0.267 32.241 32.500 0.014 0.000 0.714 18 K HN 0.015 nan 8.250 nan 0.000 0.440 19 L N 1.059 122.268 121.223 -0.025 0.000 2.083 19 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 19 L C 2.156 179.016 176.870 -0.016 0.000 1.083 19 L CA 1.797 56.613 54.840 -0.040 0.000 0.752 19 L CB -0.618 41.400 42.059 -0.068 0.000 0.899 19 L HN 0.148 nan 8.230 nan 0.000 0.433 20 A N -1.055 121.760 122.820 -0.009 0.000 1.972 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 20 A C 2.460 180.062 177.584 0.031 0.000 1.169 20 A CA 1.816 53.856 52.037 0.007 0.000 0.635 20 A CB -1.026 17.978 19.000 0.006 0.000 0.810 20 A HN 0.660 nan 8.150 nan 0.000 0.446 21 S N -0.202 115.511 115.700 0.023 0.000 2.423 21 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 21 S C 1.876 176.499 174.600 0.038 0.000 1.014 21 S CA 1.090 59.306 58.200 0.027 0.000 0.965 21 S CB -0.369 62.840 63.200 0.015 0.000 0.785 21 S HN 0.649 nan 8.310 nan 0.000 0.495 22 R N 0.620 121.144 120.500 0.040 0.000 2.127 22 R HA 0.306 4.646 4.340 -0.000 0.000 0.217 22 R C 1.715 178.084 176.300 0.115 0.000 1.074 22 R CA 0.768 56.903 56.100 0.057 0.000 0.991 22 R CB -0.428 29.897 30.300 0.041 0.000 0.895 22 R HN 0.398 nan 8.270 nan 0.000 0.450 23 L N 0.773 122.080 121.223 0.141 0.000 2.610 23 L HA 0.066 4.406 4.340 -0.000 0.000 0.232 23 L C 0.517 177.609 176.870 0.368 0.000 1.149 23 L CA -0.023 54.987 54.840 0.283 0.000 0.872 23 L CB -0.174 41.969 42.059 0.140 0.000 0.992 23 L HN 0.121 nan 8.230 nan 0.000 0.447 24 M N 0.340 120.048 119.600 0.180 0.000 2.241 24 M HA 0.272 4.752 4.480 -0.000 0.000 0.335 24 M C -1.891 174.433 176.300 0.041 0.000 1.122 24 M CA -1.884 53.483 55.300 0.111 0.000 1.164 24 M CB -0.058 32.577 32.600 0.058 0.000 1.459 24 M HN -0.230 nan 8.290 nan 0.000 0.461 25 P HA 0.181 nan 4.420 nan 0.000 0.275 25 P C 0.329 177.630 177.300 0.001 0.000 1.266 25 P CA -0.242 62.844 63.100 -0.023 0.000 0.793 25 P CB 0.373 32.026 31.700 -0.079 0.000 1.074 26 S N -1.551 114.176 115.700 0.046 0.000 2.524 26 S HA 0.002 4.472 4.470 -0.000 0.000 0.216 26 S C 1.157 175.767 174.600 0.017 0.000 0.987 26 S CA 0.235 58.524 58.200 0.147 0.000 0.909 26 S CB -0.578 62.701 63.200 0.132 0.000 0.781 26 S HN 0.277 nan 8.310 nan 0.000 0.521 27 E N 2.309 122.459 120.200 -0.085 0.000 2.347 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 27 E C 2.105 178.574 176.600 -0.220 0.000 1.008 27 E CA 1.058 57.388 56.400 -0.117 0.000 0.852 27 E CB -0.329 29.311 29.700 -0.101 0.000 0.783 27 E HN 0.947 nan 8.360 nan 0.000 0.505 28 Q N -0.746 118.800 119.800 -0.423 0.000 2.432 28 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 28 Q C -0.182 175.421 176.000 -0.662 0.000 0.945 28 Q CA 0.262 55.687 55.803 -0.630 0.000 0.924 28 Q CB -0.066 28.130 28.738 -0.903 0.000 1.016 28 Q HN 0.243 nan 8.270 nan 0.000 0.503 29 W N 1.439 122.668 121.300 -0.118 0.000 2.349 29 W HA 0.420 5.080 4.660 -0.000 0.000 0.309 29 W C 0.885 177.241 176.519 -0.271 0.000 1.083 29 W CA -1.121 56.119 57.345 -0.176 0.000 1.224 29 W CB 1.271 30.650 29.460 -0.135 0.000 1.256 29 W HN -0.158 nan 8.180 nan 0.000 0.461 30 K N 1.864 122.141 120.400 -0.205 0.000 2.097 30 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 30 K C 0.964 177.190 176.600 -0.624 0.000 1.050 30 K CA 1.137 57.137 56.287 -0.478 0.000 0.938 30 K CB 0.114 32.200 32.500 -0.691 0.000 0.718 30 K HN 0.734 nan 8.250 nan 0.000 0.442 31 G N -0.257 108.076 108.800 -0.779 0.000 2.427 31 G HA2 0.412 4.372 3.960 -0.000 0.000 0.306 31 G HA3 0.412 4.372 3.960 -0.000 0.000 0.306 31 G C -1.771 173.065 174.900 -0.107 0.000 1.280 31 G CA -0.905 43.997 45.100 -0.331 0.000 0.837 31 G HN -0.004 nan 8.290 nan 0.000 0.482 32 I N 0.695 121.367 120.570 0.169 0.000 2.533 32 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 32 I C -0.635 175.590 176.117 0.180 0.000 1.056 32 I CA -0.711 60.667 61.300 0.131 0.000 1.057 32 I CB 2.259 40.264 38.000 0.007 0.000 1.240 32 I HN 0.226 nan 8.210 nan 0.000 0.423 33 I N 5.474 126.107 120.570 0.106 0.000 2.359 33 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 33 I C 0.326 176.412 176.117 -0.052 0.000 1.018 33 I CA -0.453 60.828 61.300 -0.031 0.000 1.173 33 I CB 1.532 39.379 38.000 -0.255 0.000 1.326 33 I HN 0.590 nan 8.210 nan 0.000 0.462 34 A N 6.798 129.594 122.820 -0.040 0.000 2.320 34 A HA 0.507 4.827 4.320 -0.000 0.000 0.287 34 A C -0.078 177.491 177.584 -0.026 0.000 1.181 34 A CA -0.379 51.637 52.037 -0.035 0.000 0.831 34 A CB 0.674 19.648 19.000 -0.043 0.000 1.102 34 A HN 0.490 nan 8.150 nan 0.000 0.513 35 V N 3.609 123.525 119.914 0.003 0.000 2.370 35 V HA 0.142 4.262 4.120 -0.000 0.000 0.257 35 V C 1.085 177.178 176.094 -0.003 0.000 1.064 35 V CA -0.023 62.294 62.300 0.028 0.000 0.975 35 V CB 0.476 32.355 31.823 0.093 0.000 1.067 35 V HN 0.942 nan 8.190 nan 0.000 0.485 36 S N 4.966 120.657 115.700 -0.014 0.000 2.549 36 S HA 0.191 4.661 4.470 -0.000 0.000 0.286 36 S C 1.212 175.797 174.600 -0.025 0.000 1.314 36 S CA -0.117 58.060 58.200 -0.039 0.000 1.062 36 S CB 0.363 63.545 63.200 -0.030 0.000 0.865 36 S HN 0.741 nan 8.310 nan 0.000 0.498 37 R N 3.105 123.574 120.500 -0.052 0.000 2.282 37 R HA 0.162 4.502 4.340 -0.000 0.000 0.195 37 R C 2.384 178.536 176.300 -0.246 0.000 0.909 37 R CA 0.544 56.563 56.100 -0.135 0.000 1.039 37 R CB -0.382 29.834 30.300 -0.140 0.000 1.015 37 R HN 0.750 nan 8.270 nan 0.000 0.513 38 G N 0.709 109.426 108.800 -0.138 0.000 2.442 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 38 G C 1.280 176.097 174.900 -0.138 0.000 1.141 38 G CA 0.965 46.005 45.100 -0.101 0.000 0.763 38 G HN 0.429 nan 8.290 nan 0.000 0.554 39 G N -0.069 108.681 108.800 -0.082 0.000 2.985 39 G HA2 0.213 4.173 3.960 -0.000 0.000 0.209 39 G HA3 0.213 4.173 3.960 -0.000 0.000 0.209 39 G C 1.580 176.423 174.900 -0.095 0.000 1.165 39 G CA -0.102 44.965 45.100 -0.055 0.000 0.776 39 G HN 0.404 nan 8.290 nan 0.000 0.541 40 L N 0.077 121.200 121.223 -0.168 0.000 1.994 40 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 40 L C 2.890 179.693 176.870 -0.111 0.000 1.071 40 L CA 0.821 55.574 54.840 -0.145 0.000 0.745 40 L CB -0.495 41.456 42.059 -0.181 0.000 0.892 40 L HN 0.101 nan 8.230 nan 0.000 0.431 41 V N -0.155 119.664 119.914 -0.158 0.000 2.270 41 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 41 V C -0.224 175.915 176.094 0.075 0.000 1.043 41 V CA 1.888 64.195 62.300 0.013 0.000 1.014 41 V CB -1.559 30.360 31.823 0.159 0.000 0.645 41 V HN 0.309 nan 8.190 nan 0.000 0.447 42 P HA -0.097 nan 4.420 nan 0.000 0.217 42 P C 1.684 178.991 177.300 0.012 0.000 1.150 42 P CA 1.759 64.901 63.100 0.070 0.000 0.832 42 P CB -0.280 31.459 31.700 0.065 0.000 0.787 43 G N -0.008 108.783 108.800 -0.015 0.000 2.408 43 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 43 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 43 G C 1.604 176.493 174.900 -0.019 0.000 1.150 43 G CA 0.813 45.894 45.100 -0.031 0.000 0.776 43 G HN 0.301 nan 8.290 nan 0.000 0.542 44 A N 0.418 123.233 122.820 -0.007 0.000 1.969 44 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 44 A C 2.383 179.974 177.584 0.011 0.000 1.169 44 A CA 0.925 52.962 52.037 0.000 0.000 0.635 44 A CB -0.281 18.721 19.000 0.004 0.000 0.810 44 A HN 0.350 nan 8.150 nan 0.000 0.445 45 L N -0.705 120.535 121.223 0.028 0.000 2.109 45 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 45 L C 2.470 179.347 176.870 0.012 0.000 1.086 45 L CA 0.757 55.617 54.840 0.033 0.000 0.760 45 L CB -0.457 41.639 42.059 0.061 0.000 0.910 45 L HN 0.364 nan 8.230 nan 0.000 0.437 46 L N -0.409 120.811 121.223 -0.005 0.000 2.056 46 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 46 L C 2.892 179.752 176.870 -0.017 0.000 1.078 46 L CA 1.038 55.863 54.840 -0.024 0.000 0.749 46 L CB -0.704 41.318 42.059 -0.062 0.000 0.901 46 L HN 0.229 nan 8.230 nan 0.000 0.433 47 A N -0.096 122.716 122.820 -0.013 0.000 1.940 47 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 47 A C 2.478 180.066 177.584 0.007 0.000 1.176 47 A CA 1.523 53.559 52.037 -0.002 0.000 0.631 47 A CB -0.522 18.478 19.000 -0.001 0.000 0.814 47 A HN 0.260 nan 8.150 nan 0.000 0.446 48 R N -0.200 120.303 120.500 0.007 0.000 2.066 48 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 48 R C 1.753 178.060 176.300 0.012 0.000 1.131 48 R CA 1.685 57.790 56.100 0.009 0.000 0.955 48 R CB -0.408 29.897 30.300 0.008 0.000 0.851 48 R HN 0.513 nan 8.270 nan 0.000 0.432 49 E N 0.842 121.049 120.200 0.012 0.000 2.072 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 49 E C 2.138 178.752 176.600 0.023 0.000 0.985 49 E CA 0.976 57.385 56.400 0.015 0.000 0.801 49 E CB -0.202 29.506 29.700 0.014 0.000 0.750 49 E HN 0.377 nan 8.360 nan 0.000 0.452 50 L N -0.593 120.646 121.223 0.027 0.000 2.418 50 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 50 L C 1.355 178.252 176.870 0.045 0.000 1.125 50 L CA 0.551 55.420 54.840 0.049 0.000 0.835 50 L CB -0.201 41.897 42.059 0.065 0.000 0.953 50 L HN 0.248 nan 8.230 nan 0.000 0.454 51 G N 0.818 109.636 108.800 0.030 0.000 2.137 51 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 51 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 51 G C 0.121 175.040 174.900 0.031 0.000 1.002 51 G CA -0.425 44.691 45.100 0.027 0.000 0.702 51 G HN 0.130 nan 8.290 nan 0.000 0.515 52 I N 0.486 121.076 120.570 0.035 0.000 2.352 52 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 52 I C 1.631 177.774 176.117 0.043 0.000 1.036 52 I CA 0.703 62.028 61.300 0.042 0.000 1.336 52 I CB 0.478 38.501 38.000 0.039 0.000 1.407 52 I HN 0.344 nan 8.210 nan 0.000 0.497 53 R N 4.069 124.602 120.500 0.056 0.000 2.189 53 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 53 R C 0.856 177.198 176.300 0.070 0.000 1.012 53 R CA 0.501 56.632 56.100 0.051 0.000 1.015 53 R CB -0.854 29.474 30.300 0.047 0.000 0.938 53 R HN 0.760 nan 8.270 nan 0.000 0.472 54 H N 0.554 119.632 119.070 0.013 0.000 3.067 54 H HA 0.486 5.042 4.556 -0.000 0.000 0.265 54 H C -1.215 174.143 175.328 0.050 0.000 1.234 54 H CA -0.004 56.065 56.048 0.036 0.000 1.452 54 H CB 0.448 30.230 29.762 0.035 0.000 1.527 54 H HN 0.097 nan 8.280 nan 0.000 0.486 55 V N 5.640 125.493 119.914 -0.102 0.000 2.444 55 V HA 0.218 4.338 4.120 -0.000 0.000 0.294 55 V C -0.127 175.901 176.094 -0.109 0.000 1.022 55 V CA -0.746 61.529 62.300 -0.041 0.000 0.850 55 V CB 1.546 33.352 31.823 -0.029 0.000 0.992 55 V HN 0.765 nan 8.190 nan 0.000 0.426 56 D N 2.274 122.654 120.400 -0.032 0.000 2.497 56 D HA 0.804 5.444 4.640 -0.000 0.000 0.243 56 D C -0.263 176.014 176.300 -0.039 0.000 1.039 56 D CA -0.012 53.957 54.000 -0.051 0.000 1.052 56 D CB 2.661 43.453 40.800 -0.013 0.000 1.344 56 D HN 0.699 nan 8.370 nan 0.000 0.553 57 T N -2.672 111.857 114.554 -0.041 0.000 2.901 57 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 57 T C -1.194 173.497 174.700 -0.016 0.000 1.084 57 T CA -0.867 61.212 62.100 -0.036 0.000 1.008 57 T CB 1.382 70.233 68.868 -0.028 0.000 1.170 57 T HN 0.151 nan 8.240 nan 0.000 0.509 58 V N 1.179 121.093 119.914 0.001 0.000 2.447 58 V HA 0.509 4.629 4.120 -0.000 0.000 0.292 58 V C -1.008 175.113 176.094 0.045 0.000 1.021 58 V CA -0.731 61.605 62.300 0.059 0.000 0.850 58 V CB 0.161 32.066 31.823 0.137 0.000 1.005 58 V HN 1.267 nan 8.190 nan 0.000 0.426 59 C N 8.139 127.461 119.300 0.036 0.000 2.246 59 C HA 0.663 5.123 4.460 -0.000 0.000 0.329 59 C C 0.117 175.122 174.990 0.025 0.000 1.221 59 C CA -0.842 58.190 59.018 0.022 0.000 1.697 59 C CB -0.738 27.009 27.740 0.012 0.000 2.312 59 C HN 0.825 nan 8.230 nan 0.000 0.509 60 I N 0.852 121.437 120.570 0.025 0.000 2.447 60 I HA 0.631 4.801 4.170 -0.000 0.000 0.287 60 I C -0.339 175.787 176.117 0.016 0.000 1.023 60 I CA 0.088 61.400 61.300 0.018 0.000 1.083 60 I CB 1.559 39.570 38.000 0.019 0.000 1.245 60 I HN 0.472 nan 8.210 nan 0.000 0.434 61 S N 4.476 120.182 115.700 0.011 0.000 2.578 61 S HA 0.777 5.247 4.470 -0.000 0.000 0.283 61 S C -0.249 174.351 174.600 -0.001 0.000 1.195 61 S CA -0.204 58.002 58.200 0.011 0.000 1.050 61 S CB 1.083 64.291 63.200 0.013 0.000 1.012 61 S HN 0.899 nan 8.310 nan 0.000 0.511 62 S N 1.513 117.211 115.700 -0.004 0.000 2.677 62 S HA 0.661 5.131 4.470 -0.000 0.000 0.283 62 S C -0.788 173.784 174.600 -0.045 0.000 1.159 62 S CA -0.731 57.451 58.200 -0.031 0.000 1.001 62 S CB 0.251 63.438 63.200 -0.022 0.000 1.032 62 S HN 1.061 nan 8.310 nan 0.000 0.487 63 Y N 0.070 120.303 120.300 -0.112 0.000 2.328 63 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 63 Y C -0.395 175.297 175.900 -0.347 0.000 0.960 63 Y CA -1.692 56.322 58.100 -0.144 0.000 1.134 63 Y CB 0.262 38.684 38.460 -0.063 0.000 1.166 63 Y HN 0.874 nan 8.280 nan 0.000 0.464 64 D N 2.442 122.742 120.400 -0.167 0.000 2.390 64 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 64 D C -0.626 175.660 176.300 -0.022 0.000 1.144 64 D CA 0.776 54.695 54.000 -0.135 0.000 0.880 64 D CB 0.457 41.244 40.800 -0.021 0.000 1.182 64 D HN 0.639 nan 8.370 nan 0.000 0.451 65 H N 3.262 122.337 119.070 0.010 0.000 2.530 65 H HA 0.204 4.760 4.556 -0.000 0.000 0.246 65 H C 0.057 175.387 175.328 0.005 0.000 1.346 65 H CA -0.650 55.402 56.048 0.006 0.000 1.424 65 H CB 0.294 30.059 29.762 0.005 0.000 1.445 65 H HN 0.445 nan 8.280 nan 0.000 0.511 66 D N 1.364 121.833 120.400 0.115 0.000 4.576 66 D HA -0.256 4.384 4.640 -0.000 0.000 0.173 66 D C 1.037 177.363 176.300 0.043 0.000 0.703 66 D CA 2.208 56.245 54.000 0.062 0.000 1.532 66 D CB -0.788 40.042 40.800 0.050 0.000 0.951 66 D HN 0.620 nan 8.370 nan 0.000 0.488 67 N N 1.811 120.535 118.700 0.040 0.000 2.238 67 N HA 0.095 4.835 4.740 -0.000 0.000 0.235 67 N C -0.274 175.247 175.510 0.020 0.000 1.209 67 N CA 0.081 53.146 53.050 0.024 0.000 0.879 67 N CB 0.923 39.421 38.487 0.018 0.000 1.136 67 N HN 0.557 nan 8.380 nan 0.000 0.517 68 Q N 0.138 119.952 119.800 0.025 0.000 2.416 68 Q HA 0.439 4.779 4.340 -0.000 0.000 0.281 68 Q C -1.373 174.605 176.000 -0.037 0.000 1.067 68 Q CA -0.705 55.102 55.803 0.007 0.000 0.809 68 Q CB 2.471 31.224 28.738 0.025 0.000 1.418 68 Q HN 0.081 nan 8.270 nan 0.000 0.411 69 R N 1.637 122.101 120.500 -0.061 0.000 2.460 69 R HA 0.263 4.603 4.340 -0.000 0.000 0.303 69 R C -0.992 175.226 176.300 -0.137 0.000 0.968 69 R CA -0.451 55.577 56.100 -0.120 0.000 0.889 69 R CB 1.649 31.906 30.300 -0.073 0.000 1.123 69 R HN 0.570 nan 8.270 nan 0.000 0.455 70 E N 4.451 124.507 120.200 -0.240 0.000 2.046 70 E HA 0.202 4.551 4.350 -0.000 0.000 0.279 70 E C -0.680 175.864 176.600 -0.093 0.000 0.989 70 E CA -0.315 55.994 56.400 -0.152 0.000 0.798 70 E CB 0.677 30.267 29.700 -0.182 0.000 1.086 70 E HN 0.349 nan 8.360 nan 0.000 0.399 71 L N 3.105 124.297 121.223 -0.052 0.000 2.360 71 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 71 L C 0.082 176.940 176.870 -0.020 0.000 1.057 71 L CA -0.482 54.337 54.840 -0.034 0.000 0.803 71 L CB 1.379 43.420 42.059 -0.030 0.000 1.207 71 L HN 0.488 nan 8.230 nan 0.000 0.445 72 K N 1.942 122.335 120.400 -0.013 0.000 2.588 72 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 72 K C -1.178 175.420 176.600 -0.003 0.000 0.972 72 K CA -0.533 55.750 56.287 -0.006 0.000 0.821 72 K CB 1.302 33.803 32.500 0.002 0.000 1.249 72 K HN 0.298 nan 8.250 nan 0.000 0.442 73 V N 5.433 125.344 119.914 -0.006 0.000 2.370 73 V HA 0.157 4.277 4.120 -0.000 0.000 0.257 73 V C 1.571 177.667 176.094 0.003 0.000 1.064 73 V CA -0.186 62.113 62.300 -0.001 0.000 0.975 73 V CB -0.044 31.773 31.823 -0.011 0.000 1.067 73 V HN 0.851 nan 8.190 nan 0.000 0.485 74 L N 2.755 123.983 121.223 0.008 0.000 2.109 74 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 74 L C 1.244 178.120 176.870 0.010 0.000 1.086 74 L CA 1.251 56.096 54.840 0.009 0.000 0.760 74 L CB -0.079 41.986 42.059 0.010 0.000 0.910 74 L HN 0.482 nan 8.230 nan 0.000 0.437 75 K N 0.245 120.654 120.400 0.015 0.000 2.525 75 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 75 K C -1.610 175.011 176.600 0.036 0.000 0.934 75 K CA -0.516 55.783 56.287 0.019 0.000 0.802 75 K CB 2.742 35.251 32.500 0.014 0.000 1.295 75 K HN -0.099 nan 8.250 nan 0.000 0.433 76 R N 2.227 122.752 120.500 0.041 0.000 2.621 76 R HA 0.609 4.949 4.340 -0.000 0.000 0.292 76 R C -1.192 175.167 176.300 0.099 0.000 0.969 76 R CA -0.510 55.639 56.100 0.082 0.000 0.887 76 R CB 1.882 32.201 30.300 0.032 0.000 1.180 76 R HN 0.674 nan 8.270 nan 0.000 0.450 77 A N 2.420 125.352 122.820 0.187 0.000 2.366 77 A HA 0.457 4.777 4.320 -0.000 0.000 0.272 77 A C 0.120 177.805 177.584 0.168 0.000 1.135 77 A CA -0.114 51.996 52.037 0.121 0.000 0.804 77 A CB 0.681 19.682 19.000 0.001 0.000 1.064 77 A HN 0.919 nan 8.150 nan 0.000 0.499 78 E N 0.851 121.091 120.200 0.067 0.000 2.373 78 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 78 E C 0.720 177.332 176.600 0.020 0.000 1.032 78 E CA 0.300 56.725 56.400 0.040 0.000 0.889 78 E CB 0.393 30.108 29.700 0.024 0.000 0.984 78 E HN 2.633 nan 8.360 nan 0.000 0.425 79 G N 1.000 109.811 108.800 0.019 0.000 2.423 79 G HA2 0.180 4.140 3.960 -0.000 0.000 0.684 79 G HA3 0.180 4.140 3.960 -0.000 0.000 0.684 79 G C -0.211 174.719 174.900 0.051 0.000 1.309 79 G CA 0.374 45.479 45.100 0.008 0.000 0.950 79 G HN 1.162 nan 8.290 nan 0.000 0.587 80 D N -1.247 119.190 120.400 0.062 0.000 2.402 80 D HA 0.443 5.083 4.640 -0.000 0.000 0.216 80 D C 1.676 178.084 176.300 0.180 0.000 1.128 80 D CA 0.908 54.958 54.000 0.083 0.000 0.833 80 D CB 0.197 41.026 40.800 0.049 0.000 0.971 80 D HN 2.178 nan 8.370 nan 0.000 0.503 81 G N 0.801 109.710 108.800 0.182 0.000 2.148 81 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 81 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 81 G C 0.001 175.085 174.900 0.307 0.000 0.981 81 G CA 0.139 45.348 45.100 0.181 0.000 0.670 81 G HN 0.579 nan 8.290 nan 0.000 0.528 82 E N 0.190 120.556 120.200 0.276 0.000 2.292 82 E HA 0.410 4.760 4.350 -0.000 0.000 0.265 82 E C 1.529 178.370 176.600 0.401 0.000 1.093 82 E CA 0.795 57.365 56.400 0.284 0.000 0.922 82 E CB -0.522 29.289 29.700 0.186 0.000 1.001 82 E HN 1.540 nan 8.360 nan 0.000 0.444 83 G N 3.824 112.835 108.800 0.352 0.000 2.143 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 83 G C -0.317 174.786 174.900 0.339 0.000 0.981 83 G CA 0.085 45.357 45.100 0.287 0.000 0.665 83 G HN 0.461 nan 8.290 nan 0.000 0.528 84 F N -0.149 119.971 119.950 0.284 0.000 2.523 84 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 84 F C 0.761 176.592 175.800 0.051 0.000 1.061 84 F CA -1.288 56.813 58.000 0.169 0.000 0.967 84 F CB 1.398 40.437 39.000 0.065 0.000 1.218 84 F HN -0.059 nan 8.300 nan 0.000 0.480 85 I N 2.785 123.370 120.570 0.025 0.000 2.339 85 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 85 I C -1.029 175.065 176.117 -0.038 0.000 0.994 85 I CA -0.803 60.380 61.300 -0.195 0.000 1.191 85 I CB 1.410 39.105 38.000 -0.508 0.000 1.343 85 I HN 0.107 nan 8.210 nan 0.000 0.458 86 V N 7.665 127.589 119.914 0.016 0.000 2.350 86 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 86 V C -0.193 175.911 176.094 0.016 0.000 1.028 86 V CA -0.490 61.855 62.300 0.075 0.000 0.860 86 V CB 1.595 33.556 31.823 0.229 0.000 0.990 86 V HN 0.479 nan 8.190 nan 0.000 0.453 87 I N 4.409 124.955 120.570 -0.040 0.000 2.474 87 I HA 0.738 4.908 4.170 -0.000 0.000 0.294 87 I C -0.818 175.266 176.117 -0.055 0.000 1.005 87 I CA 0.280 61.505 61.300 -0.125 0.000 1.113 87 I CB 1.875 39.802 38.000 -0.121 0.000 1.289 87 I HN 0.624 nan 8.210 nan 0.000 0.436 88 D N 3.683 124.017 120.400 -0.110 0.000 2.581 88 D HA 0.258 4.898 4.640 -0.000 0.000 0.232 88 D C 0.139 176.435 176.300 -0.008 0.000 1.143 88 D CA -0.238 53.758 54.000 -0.007 0.000 0.881 88 D CB 1.892 42.748 40.800 0.092 0.000 1.500 88 D HN 0.634 nan 8.370 nan 0.000 0.458 89 D N 0.937 121.390 120.400 0.088 0.000 2.123 89 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 89 D C 0.853 177.259 176.300 0.176 0.000 0.976 89 D CA 0.995 55.109 54.000 0.190 0.000 0.831 89 D CB 0.036 41.072 40.800 0.392 0.000 0.974 89 D HN 0.350 nan 8.370 nan 0.000 0.469 90 L N -3.493 117.800 121.223 0.117 0.000 2.765 90 L HA 0.671 5.011 4.340 -0.000 0.000 0.263 90 L C -1.455 175.434 176.870 0.032 0.000 1.068 90 L CA -1.422 53.469 54.840 0.084 0.000 0.903 90 L CB 2.388 44.499 42.059 0.088 0.000 1.512 90 L HN -0.219 nan 8.230 nan 0.000 0.404 91 V N 0.935 120.846 119.914 -0.005 0.000 2.525 91 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 91 V C -0.779 175.292 176.094 -0.039 0.000 1.034 91 V CA -0.058 62.245 62.300 0.004 0.000 0.863 91 V CB 1.399 33.234 31.823 0.021 0.000 0.999 91 V HN 1.000 nan 8.190 nan 0.000 0.423 92 D N 3.164 123.548 120.400 -0.026 0.000 2.589 92 D HA -0.010 4.630 4.640 -0.000 0.000 0.262 92 D C 1.742 178.030 176.300 -0.021 0.000 1.410 92 D CA 1.774 55.752 54.000 -0.037 0.000 1.044 92 D CB 0.773 41.558 40.800 -0.025 0.000 1.016 92 D HN 0.671 nan 8.370 nan 0.000 0.349 93 T N -2.808 111.745 114.554 -0.000 0.000 3.014 93 T HA 0.274 4.624 4.350 -0.000 0.000 0.263 93 T C 1.591 176.291 174.700 -0.000 0.000 1.078 93 T CA 1.312 63.412 62.100 0.001 0.000 1.135 93 T CB 0.439 69.314 68.868 0.010 0.000 0.895 93 T HN 0.418 nan 8.240 nan 0.000 0.480 94 G N 0.121 108.925 108.800 0.008 0.000 2.179 94 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 94 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 94 G C 1.125 176.028 174.900 0.005 0.000 0.990 94 G CA 0.065 45.173 45.100 0.014 0.000 0.646 94 G HN 0.864 nan 8.290 nan 0.000 0.517 95 G N 0.143 108.945 108.800 0.003 0.000 2.440 95 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 95 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 95 G C 1.664 176.556 174.900 -0.013 0.000 1.154 95 G CA 2.490 47.587 45.100 -0.006 0.000 0.767 95 G HN 0.682 nan 8.290 nan 0.000 0.552 96 T N 1.537 116.093 114.554 0.003 0.000 2.812 96 T HA 0.119 4.469 4.350 -0.000 0.000 0.264 96 T C 2.842 177.514 174.700 -0.046 0.000 1.042 96 T CA 1.347 63.448 62.100 0.001 0.000 1.140 96 T CB -0.386 68.509 68.868 0.045 0.000 0.870 96 T HN 0.374 nan 8.240 nan 0.000 0.445 97 A N 1.284 124.087 122.820 -0.029 0.000 1.883 97 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 97 A C 2.584 180.019 177.584 -0.249 0.000 1.186 97 A CA 1.620 53.554 52.037 -0.172 0.000 0.624 97 A CB -1.189 17.851 19.000 0.066 0.000 0.822 97 A HN 0.346 nan 8.150 nan 0.000 0.444 98 V N -0.184 119.658 119.914 -0.119 0.000 2.287 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 98 V C 3.060 179.082 176.094 -0.119 0.000 1.053 98 V CA 2.099 64.338 62.300 -0.103 0.000 1.027 98 V CB -1.325 30.463 31.823 -0.057 0.000 0.646 98 V HN 0.641 nan 8.190 nan 0.000 0.447 99 A N -0.024 122.733 122.820 -0.105 0.000 1.902 99 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 99 A C 2.147 179.657 177.584 -0.124 0.000 1.181 99 A CA 1.730 53.709 52.037 -0.096 0.000 0.623 99 A CB -0.453 18.507 19.000 -0.067 0.000 0.818 99 A HN 0.416 nan 8.150 nan 0.000 0.443 100 I N -0.502 119.967 120.570 -0.168 0.000 2.202 100 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 100 I C 2.473 178.487 176.117 -0.173 0.000 1.091 100 I CA 1.648 62.849 61.300 -0.164 0.000 1.368 100 I CB -1.249 36.550 38.000 -0.334 0.000 1.058 100 I HN 0.315 nan 8.210 nan 0.000 0.410 101 R N 1.415 121.750 120.500 -0.275 0.000 2.127 101 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 101 R C 2.050 178.292 176.300 -0.096 0.000 1.134 101 R CA 1.347 57.344 56.100 -0.172 0.000 0.975 101 R CB -0.263 29.942 30.300 -0.157 0.000 0.865 101 R HN 0.244 nan 8.270 nan 0.000 0.447 102 E N 0.079 120.209 120.200 -0.117 0.000 2.017 102 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 102 E C 1.986 178.490 176.600 -0.160 0.000 0.997 102 E CA 1.869 58.202 56.400 -0.112 0.000 0.804 102 E CB -0.343 29.292 29.700 -0.109 0.000 0.757 102 E HN 0.407 nan 8.360 nan 0.000 0.448 103 M N -0.721 118.731 119.600 -0.246 0.000 2.086 103 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 103 M C 0.324 176.238 176.300 -0.643 0.000 1.067 103 M CA 1.353 56.353 55.300 -0.500 0.000 1.116 103 M CB -0.159 32.035 32.600 -0.677 0.000 1.348 103 M HN 0.006 nan 8.290 nan 0.000 0.407 104 Y N -1.345 118.916 120.300 -0.066 0.000 2.747 104 Y HA 0.297 4.847 4.550 -0.000 0.000 0.362 104 Y C -1.911 173.978 175.900 -0.017 0.000 1.026 104 Y CA -2.422 55.654 58.100 -0.040 0.000 1.135 104 Y CB -0.441 37.998 38.460 -0.034 0.000 1.175 104 Y HN 0.047 nan 8.280 nan 0.000 0.643 105 P HA -0.152 nan 4.420 nan 0.000 0.216 105 P C 1.444 178.807 177.300 0.104 0.000 1.153 105 P CA 1.792 64.926 63.100 0.057 0.000 0.848 105 P CB 0.343 32.056 31.700 0.022 0.000 0.787 106 K N -0.995 119.483 120.400 0.129 0.000 2.520 106 K HA 0.563 4.883 4.320 -0.000 0.000 0.205 106 K C 0.778 177.510 176.600 0.220 0.000 1.035 106 K CA 0.346 56.726 56.287 0.155 0.000 1.188 106 K CB -0.996 31.585 32.500 0.135 0.000 0.894 106 K HN 0.299 nan 8.250 nan 0.000 0.497 107 A N 0.203 123.165 122.820 0.236 0.000 2.306 107 A HA 0.573 4.893 4.320 -0.000 0.000 0.330 107 A C -0.569 177.203 177.584 0.314 0.000 1.146 107 A CA -0.568 51.640 52.037 0.285 0.000 0.827 107 A CB 0.376 19.524 19.000 0.247 0.000 1.178 107 A HN 0.558 nan 8.150 nan 0.000 0.490 108 H N 1.222 120.415 119.070 0.205 0.000 3.067 108 H HA 0.376 4.932 4.556 -0.000 0.000 0.265 108 H C -1.177 174.223 175.328 0.121 0.000 1.234 108 H CA -0.439 55.700 56.048 0.153 0.000 1.452 108 H CB -0.308 29.515 29.762 0.103 0.000 1.527 108 H HN 0.423 nan 8.280 nan 0.000 0.486 109 F N 6.881 126.734 119.950 -0.161 0.000 2.424 109 F HA 0.376 4.903 4.527 -0.000 0.000 0.356 109 F C -0.653 175.003 175.800 -0.240 0.000 1.110 109 F CA -0.587 57.323 58.000 -0.150 0.000 1.161 109 F CB 0.061 39.028 39.000 -0.055 0.000 1.115 109 F HN 0.305 nan 8.300 nan 0.000 0.507 110 V N 2.470 121.939 119.914 -0.740 0.000 3.078 110 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 110 V C -0.579 175.122 176.094 -0.654 0.000 1.138 110 V CA -0.285 61.646 62.300 -0.614 0.000 1.007 110 V CB 1.434 33.029 31.823 -0.380 0.000 1.045 110 V HN 0.901 nan 8.190 nan 0.000 0.432 111 T N -0.665 113.644 114.554 -0.409 0.000 2.812 111 T HA 0.640 4.990 4.350 -0.000 0.000 0.294 111 T C 0.352 174.943 174.700 -0.182 0.000 1.159 111 T CA -0.662 61.268 62.100 -0.283 0.000 1.008 111 T CB 1.825 70.547 68.868 -0.244 0.000 1.289 111 T HN 0.489 nan 8.240 nan 0.000 0.514 112 I N -0.871 119.583 120.570 -0.193 0.000 2.429 112 I HA 0.301 4.471 4.170 -0.000 0.000 0.247 112 I C 0.293 176.072 176.117 -0.564 0.000 1.099 112 I CA 0.602 61.661 61.300 -0.401 0.000 1.422 112 I CB -0.668 37.024 38.000 -0.514 0.000 1.112 112 I HN 0.510 nan 8.210 nan 0.000 0.430 113 F N 0.542 120.452 119.950 -0.066 0.000 2.507 113 F HA 0.684 5.211 4.527 -0.000 0.000 0.327 113 F C 0.159 175.856 175.800 -0.172 0.000 1.068 113 F CA -0.959 56.972 58.000 -0.116 0.000 0.965 113 F CB 1.493 40.393 39.000 -0.166 0.000 1.192 113 F HN -0.104 nan 8.300 nan 0.000 0.476 114 A N 2.530 125.300 122.820 -0.084 0.000 2.456 114 A HA 0.570 4.890 4.320 -0.000 0.000 0.288 114 A C -0.908 176.499 177.584 -0.295 0.000 1.042 114 A CA -0.993 50.848 52.037 -0.327 0.000 0.738 114 A CB 0.986 19.473 19.000 -0.854 0.000 1.266 114 A HN 0.741 nan 8.150 nan 0.000 0.407 115 K N 2.556 122.836 120.400 -0.199 0.000 2.102 115 K HA 0.368 4.688 4.320 -0.000 0.000 0.244 115 K C -1.754 174.756 176.600 -0.152 0.000 1.021 115 K CA -1.861 54.334 56.287 -0.153 0.000 0.913 115 K CB 0.809 33.243 32.500 -0.109 0.000 1.062 115 K HN 0.276 nan 8.250 nan 0.000 0.485 116 P HA -0.237 nan 4.420 nan 0.000 0.216 116 P C 0.815 178.074 177.300 -0.068 0.000 1.153 116 P CA 1.486 64.537 63.100 -0.081 0.000 0.858 116 P CB 0.108 31.779 31.700 -0.049 0.000 0.789 117 A N -0.221 122.566 122.820 -0.055 0.000 1.858 117 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 117 A C 2.446 180.005 177.584 -0.040 0.000 1.190 117 A CA 2.047 54.062 52.037 -0.037 0.000 0.617 117 A CB -1.804 17.181 19.000 -0.025 0.000 0.827 117 A HN 0.298 nan 8.150 nan 0.000 0.443 118 G N -1.388 107.379 108.800 -0.055 0.000 2.813 118 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.209 118 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.209 118 G C 1.480 176.336 174.900 -0.074 0.000 1.150 118 G CA 0.664 45.739 45.100 -0.042 0.000 0.785 118 G HN 0.541 nan 8.290 nan 0.000 0.535 119 R N 0.831 121.246 120.500 -0.142 0.000 2.117 119 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 119 R C -0.387 175.868 176.300 -0.075 0.000 1.143 119 R CA 1.542 57.514 56.100 -0.213 0.000 0.968 119 R CB -0.566 29.593 30.300 -0.235 0.000 0.863 119 R HN 0.297 nan 8.270 nan 0.000 0.444 120 P HA -0.019 nan 4.420 nan 0.000 0.236 120 P C 0.504 177.828 177.300 0.040 0.000 1.177 120 P CA 0.872 63.982 63.100 0.017 0.000 0.773 120 P CB 0.182 31.889 31.700 0.012 0.000 0.878 121 L N -1.526 119.724 121.223 0.044 0.000 2.375 121 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 121 L C 0.994 177.974 176.870 0.183 0.000 1.108 121 L CA 0.073 54.964 54.840 0.085 0.000 0.830 121 L CB -0.403 41.698 42.059 0.069 0.000 0.959 121 L HN -0.117 nan 8.230 nan 0.000 0.457 122 V N -4.105 115.907 119.914 0.162 0.000 2.644 122 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 122 V C 0.592 176.744 176.094 0.097 0.000 1.053 122 V CA -0.634 61.768 62.300 0.170 0.000 0.987 122 V CB 1.557 33.371 31.823 -0.015 0.000 1.006 122 V HN 0.009 nan 8.190 nan 0.000 0.472 123 D N 1.279 121.692 120.400 0.021 0.000 2.194 123 D HA 0.100 4.740 4.640 -0.000 0.000 0.204 123 D C 0.206 176.492 176.300 -0.024 0.000 0.964 123 D CA 1.608 55.594 54.000 -0.024 0.000 0.846 123 D CB 0.301 40.978 40.800 -0.205 0.000 0.962 123 D HN 0.857 nan 8.370 nan 0.000 0.490 124 D N -1.820 118.531 120.400 -0.082 0.000 2.706 124 D HA 0.245 4.885 4.640 -0.000 0.000 0.225 124 D C -1.467 174.834 176.300 0.001 0.000 1.241 124 D CA -0.703 53.277 54.000 -0.033 0.000 0.784 124 D CB 1.157 41.927 40.800 -0.051 0.000 1.521 124 D HN -0.055 nan 8.370 nan 0.000 0.461 125 Y N -0.368 119.845 120.300 -0.145 0.000 2.744 125 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 125 Y C -0.736 175.063 175.900 -0.168 0.000 1.263 125 Y CA -0.835 57.156 58.100 -0.181 0.000 1.065 125 Y CB 0.303 38.660 38.460 -0.171 0.000 1.306 125 Y HN 0.059 nan 8.280 nan 0.000 0.459 126 V N -0.220 119.578 119.914 -0.192 0.000 2.911 126 V HA 0.236 4.356 4.120 -0.000 0.000 0.237 126 V C -0.193 175.751 176.094 -0.251 0.000 1.156 126 V CA 0.460 62.583 62.300 -0.294 0.000 1.180 126 V CB 0.923 32.575 31.823 -0.285 0.000 0.932 126 V HN 0.563 nan 8.190 nan 0.000 0.483 127 V N 1.030 120.847 119.914 -0.161 0.000 2.555 127 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 127 V C -1.040 175.150 176.094 0.160 0.000 1.038 127 V CA -0.838 61.421 62.300 -0.069 0.000 0.887 127 V CB 1.885 33.589 31.823 -0.198 0.000 0.991 127 V HN 0.314 nan 8.190 nan 0.000 0.434 128 D N 4.423 124.900 120.400 0.129 0.000 2.277 128 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 128 D C -0.765 175.493 176.300 -0.070 0.000 1.134 128 D CA -0.029 54.017 54.000 0.077 0.000 0.863 128 D CB 1.955 42.810 40.800 0.092 0.000 1.143 128 D HN 0.161 nan 8.370 nan 0.000 0.458 129 I N 3.266 123.759 120.570 -0.127 0.000 2.533 129 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 129 I C -2.391 173.635 176.117 -0.153 0.000 1.056 129 I CA -2.426 58.740 61.300 -0.223 0.000 1.057 129 I CB 1.823 39.622 38.000 -0.336 0.000 1.240 129 I HN -0.086 nan 8.210 nan 0.000 0.423 130 P HA 0.113 nan 4.420 nan 0.000 0.269 130 P C 0.666 177.929 177.300 -0.063 0.000 1.215 130 P CA -0.230 62.826 63.100 -0.072 0.000 0.780 130 P CB 0.783 32.455 31.700 -0.047 0.000 0.898 131 Q N 1.722 121.498 119.800 -0.039 0.000 2.124 131 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 131 Q C 1.255 177.260 176.000 0.007 0.000 0.977 131 Q CA 2.260 58.051 55.803 -0.021 0.000 0.850 131 Q CB -0.716 28.015 28.738 -0.013 0.000 0.901 131 Q HN 0.675 nan 8.270 nan 0.000 0.429 132 D N -0.918 119.488 120.400 0.010 0.000 2.312 132 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 132 D C -0.020 176.314 176.300 0.056 0.000 0.964 132 D CA 0.456 54.474 54.000 0.031 0.000 0.877 132 D CB -0.084 40.728 40.800 0.020 0.000 0.924 132 D HN -0.122 nan 8.370 nan 0.000 0.515 133 T N 0.777 115.351 114.554 0.033 0.000 2.780 133 T HA 0.034 4.384 4.350 -0.000 0.000 0.294 133 T C -0.765 173.983 174.700 0.080 0.000 0.949 133 T CA -0.736 61.392 62.100 0.047 0.000 1.074 133 T CB 0.649 69.503 68.868 -0.023 0.000 0.910 133 T HN 0.223 nan 8.240 nan 0.000 0.501 134 W N 5.837 127.105 121.300 -0.053 0.000 2.338 134 W HA 0.445 5.105 4.660 -0.000 0.000 0.307 134 W C -1.203 175.267 176.519 -0.082 0.000 1.167 134 W CA -1.107 56.197 57.345 -0.068 0.000 1.208 134 W CB 0.356 29.783 29.460 -0.055 0.000 1.228 134 W HN 0.545 nan 8.180 nan 0.000 0.499 135 I N 5.189 125.310 120.570 -0.749 0.000 2.337 135 I HA -0.017 4.153 4.170 -0.000 0.000 0.291 135 I C 0.062 175.740 176.117 -0.733 0.000 1.046 135 I CA -0.026 60.885 61.300 -0.648 0.000 1.324 135 I CB 0.994 38.547 38.000 -0.746 0.000 1.409 135 I HN 0.346 nan 8.210 nan 0.000 0.494 136 E N 6.515 126.484 120.200 -0.386 0.000 2.046 136 E HA 0.146 4.496 4.350 -0.000 0.000 0.279 136 E C -0.622 175.709 176.600 -0.449 0.000 0.989 136 E CA -0.490 55.740 56.400 -0.284 0.000 0.798 136 E CB 0.516 30.153 29.700 -0.104 0.000 1.086 136 E HN 0.307 nan 8.360 nan 0.000 0.399 137 Q N 4.298 123.729 119.800 -0.614 0.000 2.354 137 Q HA 0.153 4.493 4.340 -0.000 0.000 0.244 137 Q C -1.724 173.663 176.000 -1.022 0.000 0.969 137 Q CA -1.915 53.275 55.803 -1.022 0.000 0.885 137 Q CB 0.447 28.221 28.738 -1.606 0.000 1.241 137 Q HN 0.405 nan 8.270 nan 0.000 0.461 138 P HA -0.120 nan 4.420 nan 0.000 0.218 138 P C 0.756 177.582 177.300 -0.790 0.000 1.149 138 P CA 1.284 63.684 63.100 -1.167 0.000 0.817 138 P CB -0.106 30.333 31.700 -2.101 0.000 0.785 139 W N -0.776 120.253 121.300 -0.452 0.000 2.699 139 W HA 0.110 4.770 4.660 -0.000 0.000 0.249 139 W C 0.612 177.145 176.519 0.024 0.000 1.280 139 W CA 0.449 57.774 57.345 -0.033 0.000 1.345 139 W CB -1.425 28.075 29.460 0.066 0.000 1.128 139 W HN -0.129 nan 8.180 nan 0.000 0.642 140 D N 0.371 120.710 120.400 -0.103 0.000 2.369 140 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 140 D C 0.828 177.122 176.300 -0.010 0.000 1.077 140 D CA 0.536 54.541 54.000 0.008 0.000 0.842 140 D CB 0.103 40.879 40.800 -0.039 0.000 0.947 140 D HN 0.244 nan 8.370 nan 0.000 0.509 141 M N -0.505 119.063 119.600 -0.054 0.000 2.852 141 M HA 0.613 5.093 4.480 -0.000 0.000 0.301 141 M C 0.251 176.588 176.300 0.062 0.000 1.229 141 M CA -0.759 54.527 55.300 -0.023 0.000 0.832 141 M CB 2.699 35.239 32.600 -0.101 0.000 1.726 141 M HN -0.165 nan 8.290 nan 0.000 0.497 142 G N -0.278 108.559 108.800 0.062 0.000 2.632 142 G HA2 0.516 4.476 3.960 -0.000 0.000 0.292 142 G HA3 0.516 4.476 3.960 -0.000 0.000 0.292 142 G C -1.918 173.027 174.900 0.075 0.000 1.465 142 G CA -0.637 44.524 45.100 0.102 0.000 0.824 142 G HN 0.481 nan 8.290 nan 0.000 0.509 143 V N 1.438 121.404 119.914 0.087 0.000 2.372 143 V HA 0.499 4.619 4.120 -0.000 0.000 0.261 143 V C 0.666 176.801 176.094 0.067 0.000 1.055 143 V CA -0.133 62.207 62.300 0.066 0.000 0.930 143 V CB 0.104 31.968 31.823 0.069 0.000 1.031 143 V HN 1.040 nan 8.190 nan 0.000 0.479 144 V N 2.492 122.442 119.914 0.060 0.000 3.160 144 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 144 V C -0.522 175.632 176.094 0.100 0.000 1.181 144 V CA -1.307 61.047 62.300 0.090 0.000 1.047 144 V CB 1.948 33.823 31.823 0.087 0.000 1.068 144 V HN 0.482 nan 8.190 nan 0.000 0.441 145 F N 1.779 121.737 119.950 0.012 0.000 2.578 145 F HA 0.567 5.094 4.527 -0.000 0.000 0.376 145 F C -0.123 175.681 175.800 0.006 0.000 1.085 145 F CA 0.308 58.313 58.000 0.009 0.000 1.260 145 F CB 0.669 39.673 39.000 0.008 0.000 1.095 145 F HN 0.405 nan 8.300 nan 0.000 0.573 146 V N 7.981 127.391 119.914 -0.840 0.000 2.443 146 V HA 0.308 4.428 4.120 -0.000 0.000 0.293 146 V C -2.030 173.526 176.094 -0.896 0.000 1.021 146 V CA -1.746 60.190 62.300 -0.605 0.000 0.848 146 V CB 1.384 33.023 31.823 -0.307 0.000 0.998 146 V HN 0.688 nan 8.190 nan 0.000 0.424 147 P HA 0.231 nan 4.420 nan 0.000 0.267 147 P C -2.452 174.736 177.300 -0.186 0.000 1.200 147 P CA -0.606 62.334 63.100 -0.266 0.000 0.772 147 P CB -0.144 31.552 31.700 -0.006 0.000 0.855 148 P HA 0.076 nan 4.420 nan 0.000 0.270 148 P C 1.034 178.310 177.300 -0.040 0.000 1.223 148 P CA -0.158 62.907 63.100 -0.059 0.000 0.785 148 P CB 0.319 32.014 31.700 -0.008 0.000 0.923 149 I N -0.774 119.774 120.570 -0.038 0.000 2.361 149 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 149 I C 1.064 177.173 176.117 -0.014 0.000 1.133 149 I CA 1.616 62.899 61.300 -0.027 0.000 1.413 149 I CB -1.182 36.803 38.000 -0.026 0.000 1.073 149 I HN 0.374 nan 8.210 nan 0.000 0.424 150 S N -0.505 115.191 115.700 -0.008 0.000 2.542 150 S HA 0.628 5.098 4.470 -0.000 0.000 0.293 150 S C 0.492 175.098 174.600 0.009 0.000 1.089 150 S CA -0.399 57.801 58.200 0.001 0.000 0.961 150 S CB 1.944 65.144 63.200 -0.000 0.000 1.062 150 S HN 0.217 nan 8.310 nan 0.000 0.483 151 G N 0.929 109.737 108.800 0.014 0.000 3.440 151 G HA2 0.154 4.114 3.960 -0.000 0.000 0.263 151 G HA3 0.154 4.114 3.960 -0.000 0.000 0.263 151 G C 0.438 175.349 174.900 0.019 0.000 1.236 151 G CA -0.530 44.583 45.100 0.022 0.000 0.927 151 G HN 0.739 nan 8.290 nan 0.000 0.530 152 R N 0.000 120.508 120.500 0.014 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.107 56.100 0.012 0.000 0.921 152 R CB 0.000 30.305 30.300 0.008 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535