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 3evq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKEM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.985 176.870 0.192 0.000 1.165 7 L CA 0.000 54.924 54.840 0.141 0.000 0.813 7 L CB 0.000 42.130 42.059 0.118 0.000 0.961 8 H N -0.643 118.492 119.070 0.109 0.000 2.961 8 H HA 0.544 5.408 4.556 0.514 0.000 0.371 8 H C -1.744 173.625 175.328 0.069 0.000 1.190 8 H CA -1.067 55.022 56.048 0.069 0.000 1.138 8 H CB 2.197 31.997 29.762 0.064 0.000 1.816 8 H HN 0.475 nan 8.280 nan 0.000 0.551 9 K N 1.563 122.002 120.400 0.065 0.000 2.249 9 K HA 0.269 4.896 4.320 0.513 0.000 0.280 9 K C -0.282 176.381 176.600 0.106 0.000 1.033 9 K CA -0.208 56.074 56.287 -0.008 0.000 0.946 9 K CB 1.152 33.579 32.500 -0.123 0.000 1.005 9 K HN 0.560 nan 8.250 nan 0.000 0.469 10 E N 2.803 123.052 120.200 0.081 0.000 2.312 10 E HA 0.339 4.996 4.350 0.513 0.000 0.267 10 E C -2.498 174.185 176.600 0.138 0.000 0.894 10 E CA -2.280 54.230 56.400 0.183 0.000 0.773 10 E CB 1.871 31.771 29.700 0.334 0.000 1.241 10 E HN 0.351 nan 8.360 nan 0.000 0.432 11 P HA 0.371 nan 4.420 nan 0.000 0.276 11 P C -1.333 176.062 177.300 0.159 0.000 1.244 11 P CA -0.269 62.896 63.100 0.109 0.000 0.801 11 P CB 1.159 32.908 31.700 0.081 0.000 1.006 12 A N 0.632 123.513 122.820 0.102 0.000 2.601 12 A HA 0.708 5.335 4.320 0.513 0.000 0.291 12 A C -0.855 176.772 177.584 0.071 0.000 1.075 12 A CA -0.483 51.629 52.037 0.125 0.000 0.671 12 A CB 0.921 19.984 19.000 0.106 0.000 1.277 12 A HN 0.596 nan 8.150 nan 0.000 0.417 13 T N -0.684 113.918 114.554 0.081 0.000 2.863 13 T HA 0.588 5.246 4.350 0.513 0.000 0.285 13 T C -0.292 174.445 174.700 0.060 0.000 1.009 13 T CA -0.651 61.482 62.100 0.055 0.000 0.989 13 T CB 1.200 70.097 68.868 0.048 0.000 1.004 13 T HN 1.451 nan 8.240 nan 0.000 0.455 14 L N 2.963 124.210 121.223 0.040 0.000 2.540 14 L HA 0.249 4.896 4.340 0.513 0.000 0.276 14 L C 0.694 177.593 176.870 0.049 0.000 1.212 14 L CA 0.053 54.918 54.840 0.041 0.000 0.893 14 L CB -0.538 41.535 42.059 0.023 0.000 1.138 14 L HN 0.844 nan 8.230 nan 0.000 0.491 15 I N 2.890 123.497 120.570 0.061 0.000 2.512 15 I HA 0.104 4.581 4.170 0.513 0.000 0.247 15 I C 0.593 176.730 176.117 0.033 0.000 1.094 15 I CA 0.289 61.617 61.300 0.048 0.000 1.427 15 I CB 0.030 38.065 38.000 0.057 0.000 1.149 15 I HN 0.579 nan 8.210 nan 0.000 0.438 16 K N 0.905 121.327 120.400 0.036 0.000 2.575 16 K HA 0.457 5.085 4.320 0.513 0.000 0.255 16 K C -1.355 175.258 176.600 0.023 0.000 0.953 16 K CA -0.534 55.766 56.287 0.020 0.000 0.840 16 K CB 1.815 34.322 32.500 0.010 0.000 1.303 16 K HN 0.053 nan 8.250 nan 0.000 0.438 17 A N 4.305 127.134 122.820 0.015 0.000 2.498 17 A HA 0.263 4.891 4.320 0.513 0.000 0.239 17 A C 0.597 178.184 177.584 0.004 0.000 1.068 17 A CA 0.221 52.268 52.037 0.016 0.000 0.766 17 A CB -0.012 18.996 19.000 0.014 0.000 1.003 17 A HN 0.748 nan 8.150 nan 0.000 0.497 18 I N -0.033 120.543 120.570 0.010 0.000 3.632 18 I HA 0.199 4.677 4.170 0.513 0.000 0.246 18 I C 0.586 176.696 176.117 -0.011 0.000 1.125 18 I CA 0.582 61.876 61.300 -0.011 0.000 1.519 18 I CB 0.135 38.132 38.000 -0.005 0.000 1.555 18 I HN 0.866 nan 8.210 nan 0.000 0.452 19 D N -0.707 119.709 120.400 0.026 0.000 3.158 19 D HA 0.156 5.103 4.640 0.513 0.000 0.314 19 D C 1.091 177.444 176.300 0.087 0.000 1.308 19 D CA 0.192 54.232 54.000 0.067 0.000 1.001 19 D CB 0.034 40.882 40.800 0.080 0.000 1.389 19 D HN 0.019 nan 8.370 nan 0.000 0.595 20 G N -0.545 108.320 108.800 0.108 0.000 2.469 20 G HA2 -0.162 4.105 3.960 0.513 0.000 0.220 20 G HA3 -0.162 4.105 3.960 0.513 0.000 0.220 20 G C 0.664 175.614 174.900 0.082 0.000 1.136 20 G CA 1.807 46.969 45.100 0.103 0.000 0.759 20 G HN 0.731 nan 8.290 nan 0.000 0.562 21 D N -1.095 119.344 120.400 0.065 0.000 2.582 21 D HA 0.128 5.076 4.640 0.513 0.000 0.246 21 D C 0.457 176.784 176.300 0.046 0.000 1.334 21 D CA 0.183 54.214 54.000 0.053 0.000 0.805 21 D CB -0.353 40.476 40.800 0.049 0.000 1.087 21 D HN 0.262 nan 8.370 nan 0.000 0.499 22 T N -1.875 112.708 114.554 0.048 0.000 2.886 22 T HA 0.730 5.388 4.350 0.513 0.000 0.292 22 T C -0.672 174.063 174.700 0.059 0.000 1.012 22 T CA -0.795 61.334 62.100 0.049 0.000 0.982 22 T CB 2.206 71.087 68.868 0.021 0.000 1.018 22 T HN -0.080 nan 8.240 nan 0.000 0.451 23 V N 2.042 122.011 119.914 0.091 0.000 2.777 23 V HA 0.513 4.941 4.120 0.513 0.000 0.306 23 V C -0.364 175.813 176.094 0.139 0.000 1.112 23 V CA -1.091 61.265 62.300 0.094 0.000 0.917 23 V CB 2.196 34.067 31.823 0.081 0.000 1.018 23 V HN 1.041 nan 8.190 nan 0.000 0.426 24 K N 3.480 123.939 120.400 0.098 0.000 2.276 24 K HA 0.545 5.173 4.320 0.513 0.000 0.285 24 K C -0.416 176.271 176.600 0.145 0.000 1.062 24 K CA -0.136 56.218 56.287 0.110 0.000 0.918 24 K CB 0.739 33.273 32.500 0.057 0.000 1.055 24 K HN 0.803 nan 8.250 nan 0.000 0.477 25 E N 3.452 123.792 120.200 0.233 0.000 2.393 25 E HA 0.203 4.861 4.350 0.513 0.000 0.273 25 E C -1.160 175.598 176.600 0.264 0.000 0.918 25 E CA -0.988 55.555 56.400 0.240 0.000 0.773 25 E CB 2.218 32.081 29.700 0.272 0.000 1.275 25 E HN 0.456 nan 8.360 nan 0.000 0.451 26 M N 3.042 122.765 119.600 0.206 0.000 2.113 26 M HA 0.288 5.076 4.480 0.513 0.000 0.352 26 M C -1.794 174.676 176.300 0.284 0.000 1.170 26 M CA -0.533 54.888 55.300 0.201 0.000 1.053 26 M CB 0.413 33.083 32.600 0.117 0.000 1.601 26 M HN 0.582 nan 8.290 nan 0.000 0.459 27 Y N 4.915 125.332 120.300 0.195 0.000 2.391 27 Y HA 0.321 5.182 4.550 0.517 0.000 0.341 27 Y C -0.171 175.830 175.900 0.168 0.000 0.965 27 Y CA -0.835 57.399 58.100 0.224 0.000 1.067 27 Y CB 1.145 39.858 38.460 0.421 0.000 1.199 27 Y HN 0.790 nan 8.280 nan 0.000 0.450 28 K N 4.730 124.798 120.400 -0.553 0.000 3.100 28 K HA -0.262 4.365 4.320 0.513 0.000 0.261 28 K C 0.913 177.432 176.600 -0.135 0.000 0.920 28 K CA 1.126 57.187 56.287 -0.377 0.000 0.683 28 K CB -1.738 30.460 32.500 -0.503 0.000 1.349 28 K HN 1.363 nan 8.250 nan 0.000 0.473 29 G N -0.598 108.175 108.800 -0.047 0.000 2.184 29 G HA2 -0.298 3.969 3.960 0.513 0.000 0.264 29 G HA3 -0.298 3.969 3.960 0.513 0.000 0.264 29 G C -0.209 174.704 174.900 0.021 0.000 0.975 29 G CA 0.447 45.545 45.100 -0.003 0.000 0.642 29 G HN 0.329 nan 8.290 nan 0.000 0.536 30 Q N 0.429 120.255 119.800 0.043 0.000 2.337 30 Q HA 0.479 5.127 4.340 0.513 0.000 0.266 30 Q C -2.516 173.544 176.000 0.100 0.000 1.023 30 Q CA -2.181 53.658 55.803 0.061 0.000 0.829 30 Q CB 2.488 31.260 28.738 0.056 0.000 1.306 30 Q HN 0.298 nan 8.270 nan 0.000 0.449 31 P HA 0.158 nan 4.420 nan 0.000 0.271 31 P C -0.582 176.751 177.300 0.056 0.000 1.220 31 P CA 0.108 63.253 63.100 0.076 0.000 0.768 31 P CB 0.456 32.183 31.700 0.045 0.000 0.848 32 M N -0.157 119.474 119.600 0.052 0.000 2.534 32 M HA 0.425 5.212 4.480 0.513 0.000 0.280 32 M C -1.312 174.921 176.300 -0.112 0.000 1.217 32 M CA -0.666 54.591 55.300 -0.072 0.000 0.893 32 M CB 1.767 34.258 32.600 -0.182 0.000 1.730 32 M HN -0.100 nan 8.290 nan 0.000 0.483 33 T N 2.551 117.013 114.554 -0.153 0.000 2.749 33 T HA 0.551 5.209 4.350 0.513 0.000 0.295 33 T C -1.072 173.496 174.700 -0.221 0.000 0.936 33 T CA 0.088 62.132 62.100 -0.093 0.000 1.060 33 T CB -0.178 68.657 68.868 -0.055 0.000 0.904 33 T HN 0.383 nan 8.240 nan 0.000 0.500 34 F N 2.721 122.667 119.950 -0.007 0.000 2.408 34 F HA 0.534 5.378 4.527 0.529 0.000 0.344 34 F C 0.709 176.488 175.800 -0.035 0.000 1.112 34 F CA -1.022 56.960 58.000 -0.031 0.000 1.096 34 F CB 1.130 40.087 39.000 -0.071 0.000 1.129 34 F HN 0.262 nan 8.300 nan 0.000 0.486 35 R N 3.287 123.858 120.500 0.118 0.000 2.294 35 R HA 0.493 5.141 4.340 0.513 0.000 0.319 35 R C -1.491 174.838 176.300 0.049 0.000 0.984 35 R CA -0.642 55.492 56.100 0.058 0.000 0.861 35 R CB 0.449 30.755 30.300 0.010 0.000 1.104 35 R HN 0.499 nan 8.270 nan 0.000 0.451 36 L N 5.631 126.870 121.223 0.027 0.000 2.462 36 L HA 0.196 4.843 4.340 0.513 0.000 0.272 36 L C 0.060 176.915 176.870 -0.026 0.000 1.166 36 L CA 0.378 55.212 54.840 -0.011 0.000 0.880 36 L CB 0.203 42.269 42.059 0.012 0.000 1.142 36 L HN 0.624 nan 8.230 nan 0.000 0.473 37 L N 5.538 126.685 121.223 -0.128 0.000 2.485 37 L HA 0.016 4.664 4.340 0.513 0.000 0.275 37 L C 1.049 177.941 176.870 0.037 0.000 1.207 37 L CA -0.071 54.691 54.840 -0.129 0.000 0.855 37 L CB 0.135 41.880 42.059 -0.522 0.000 1.114 37 L HN 0.596 nan 8.230 nan 0.000 0.485 38 L N 1.015 122.308 121.223 0.116 0.000 5.044 38 L HA -0.193 4.455 4.340 0.513 0.000 0.412 38 L C -0.150 176.808 176.870 0.147 0.000 0.971 38 L CA 0.347 55.283 54.840 0.159 0.000 1.411 38 L CB -2.033 40.160 42.059 0.224 0.000 1.884 38 L HN 0.569 nan 8.230 nan 0.000 0.631 39 V N -4.352 115.650 119.914 0.147 0.000 3.074 39 V HA 0.945 5.373 4.120 0.513 0.000 0.314 39 V C -0.831 175.368 176.094 0.174 0.000 1.117 39 V CA -0.535 61.842 62.300 0.129 0.000 1.014 39 V CB 2.781 34.654 31.823 0.084 0.000 1.057 39 V HN 0.122 nan 8.190 nan 0.000 0.438 40 D N 1.402 121.881 120.400 0.132 0.000 2.602 40 D HA 0.538 5.486 4.640 0.513 0.000 0.245 40 D C -0.164 176.171 176.300 0.059 0.000 1.325 40 D CA 0.104 54.191 54.000 0.144 0.000 0.952 40 D CB 1.800 42.715 40.800 0.191 0.000 1.317 40 D HN 1.116 nan 8.370 nan 0.000 0.577 41 T N 1.681 116.266 114.554 0.052 0.000 2.904 41 T HA 0.628 5.285 4.350 0.513 0.000 0.290 41 T C -2.208 172.511 174.700 0.031 0.000 1.018 41 T CA -1.520 60.594 62.100 0.023 0.000 1.075 41 T CB 1.266 70.156 68.868 0.037 0.000 0.986 41 T HN 0.164 nan 8.240 nan 0.000 0.523 42 P HA 0.180 nan 4.420 nan 0.000 0.269 42 P C 0.197 177.522 177.300 0.042 0.000 1.215 42 P CA -0.326 62.786 63.100 0.020 0.000 0.780 42 P CB 0.548 32.254 31.700 0.010 0.000 0.898 51 N N 1.475 120.201 118.700 0.043 0.000 2.515 51 N HA -0.027 5.020 4.740 0.513 0.000 0.185 51 N C -0.031 175.418 175.510 -0.101 0.000 1.109 51 N CA 0.574 53.600 53.050 -0.040 0.000 0.903 51 N CB -0.076 38.435 38.487 0.041 0.000 0.969 51 N HN 0.512 nan 8.380 nan 0.000 0.450 52 E N 0.546 120.686 120.200 -0.099 0.000 2.254 52 E HA 0.233 4.890 4.350 0.513 0.000 0.261 52 E C -0.600 175.902 176.600 -0.163 0.000 1.051 52 E CA -0.879 55.459 56.400 -0.103 0.000 0.902 52 E CB 1.501 31.170 29.700 -0.053 0.000 1.168 52 E HN 0.001 nan 8.360 nan 0.000 0.423 53 K N 0.956 121.247 120.400 -0.182 0.000 2.451 53 K HA -0.080 4.548 4.320 0.513 0.000 0.280 53 K C -0.739 175.709 176.600 -0.254 0.000 1.020 53 K CA 0.469 56.559 56.287 -0.327 0.000 1.008 53 K CB 0.057 32.323 32.500 -0.391 0.000 0.917 53 K HN 0.539 nan 8.250 nan 0.000 0.478 54 Y N -0.015 120.205 120.300 -0.132 0.000 4.929 54 Y HA -0.299 4.560 4.550 0.515 0.000 0.253 54 Y C 1.388 177.220 175.900 -0.113 0.000 0.946 54 Y CA 1.020 59.046 58.100 -0.122 0.000 1.905 54 Y CB -2.160 36.218 38.460 -0.136 0.000 1.400 54 Y HN 0.915 nan 8.280 nan 0.000 0.531 55 G N 0.083 108.855 108.800 -0.047 0.000 2.459 55 G HA2 -0.193 4.074 3.960 0.513 0.000 0.217 55 G HA3 -0.193 4.074 3.960 0.513 0.000 0.217 55 G C -0.445 174.419 174.900 -0.060 0.000 1.183 55 G CA 1.633 46.702 45.100 -0.052 0.000 0.776 55 G HN 0.404 nan 8.290 nan 0.000 0.552 56 P HA -0.058 nan 4.420 nan 0.000 0.216 56 P C 1.456 178.793 177.300 0.061 0.000 1.153 56 P CA 1.451 64.424 63.100 -0.213 0.000 0.858 56 P CB 0.031 31.513 31.700 -0.364 0.000 0.789 57 E N -0.635 119.594 120.200 0.049 0.000 2.107 57 E HA -0.064 4.593 4.350 0.513 0.000 0.191 57 E C 2.146 178.836 176.600 0.150 0.000 0.982 57 E CA 1.229 57.699 56.400 0.116 0.000 0.809 57 E CB -1.033 28.752 29.700 0.142 0.000 0.756 57 E HN 0.101 nan 8.360 nan 0.000 0.459 58 A N 0.540 123.431 122.820 0.117 0.000 1.865 58 A HA -0.238 4.390 4.320 0.513 0.000 0.217 58 A C 2.341 180.034 177.584 0.181 0.000 1.191 58 A CA 2.041 54.145 52.037 0.112 0.000 0.623 58 A CB -0.845 18.194 19.000 0.065 0.000 0.826 58 A HN 0.213 nan 8.150 nan 0.000 0.444 59 S N -0.067 115.747 115.700 0.190 0.000 2.370 59 S HA -0.099 4.679 4.470 0.513 0.000 0.226 59 S C 2.294 176.999 174.600 0.175 0.000 1.033 59 S CA 1.346 59.664 58.200 0.197 0.000 1.011 59 S CB -0.551 62.820 63.200 0.284 0.000 0.852 59 S HN 0.827 nan 8.310 nan 0.000 0.457 60 A N 0.861 123.793 122.820 0.187 0.000 1.902 60 A HA -0.062 4.565 4.320 0.513 0.000 0.217 60 A C 1.896 179.563 177.584 0.138 0.000 1.181 60 A CA 1.372 53.496 52.037 0.145 0.000 0.623 60 A CB -0.880 18.204 19.000 0.139 0.000 0.818 60 A HN 0.483 nan 8.150 nan 0.000 0.443 61 F N 1.155 121.131 119.950 0.044 0.000 2.069 61 F HA -0.189 4.639 4.527 0.502 0.000 0.298 61 F C 2.599 178.412 175.800 0.022 0.000 1.113 61 F CA 2.461 60.478 58.000 0.028 0.000 1.214 61 F CB -0.552 38.461 39.000 0.022 0.000 0.978 61 F HN 0.209 nan 8.300 nan 0.000 0.474 62 T N 0.465 115.184 114.554 0.276 0.000 2.746 62 T HA -0.237 4.421 4.350 0.513 0.000 0.267 62 T C 1.993 176.709 174.700 0.028 0.000 1.039 62 T CA 1.648 63.839 62.100 0.153 0.000 1.142 62 T CB -0.342 68.619 68.868 0.156 0.000 0.866 62 T HN 0.244 nan 8.240 nan 0.000 0.444 63 K N 1.196 121.617 120.400 0.035 0.000 2.032 63 K HA -0.166 4.462 4.320 0.513 0.000 0.209 63 K C 2.380 178.960 176.600 -0.033 0.000 1.048 63 K CA 1.580 57.872 56.287 0.008 0.000 0.927 63 K CB -0.137 32.378 32.500 0.025 0.000 0.712 63 K HN 0.214 nan 8.250 nan 0.000 0.441 64 K N 0.463 120.822 120.400 -0.068 0.000 2.057 64 K HA -0.155 4.473 4.320 0.513 0.000 0.206 64 K C 2.264 178.783 176.600 -0.136 0.000 1.050 64 K CA 1.454 57.680 56.287 -0.102 0.000 0.935 64 K CB -0.114 32.305 32.500 -0.136 0.000 0.715 64 K HN 0.179 nan 8.250 nan 0.000 0.439 65 M N 0.844 120.322 119.600 -0.204 0.000 2.080 65 M HA -0.179 4.608 4.480 0.513 0.000 0.260 65 M C 1.972 178.219 176.300 -0.090 0.000 1.068 65 M CA 2.015 57.201 55.300 -0.190 0.000 1.109 65 M CB 0.028 32.488 32.600 -0.232 0.000 1.342 65 M HN 0.179 nan 8.290 nan 0.000 0.405 66 V N -3.225 116.655 119.914 -0.057 0.000 2.591 66 V HA -0.085 4.343 4.120 0.513 0.000 0.249 66 V C 1.631 177.711 176.094 -0.024 0.000 1.053 66 V CA 1.607 63.889 62.300 -0.030 0.000 1.068 66 V CB -1.047 30.768 31.823 -0.014 0.000 0.689 66 V HN 0.486 nan 8.190 nan 0.000 0.462 67 E N 1.032 121.215 120.200 -0.029 0.000 2.152 67 E HA -0.108 4.549 4.350 0.513 0.000 0.192 67 E C 1.781 178.366 176.600 -0.024 0.000 0.983 67 E CA 1.210 57.597 56.400 -0.021 0.000 0.818 67 E CB -0.093 29.596 29.700 -0.019 0.000 0.758 67 E HN 0.604 nan 8.360 nan 0.000 0.467 68 N N 0.323 119.001 118.700 -0.037 0.000 2.446 68 N HA 0.025 5.073 4.740 0.513 0.000 0.179 68 N C -0.165 175.329 175.510 -0.026 0.000 1.054 68 N CA 0.316 53.344 53.050 -0.035 0.000 0.905 68 N CB 0.216 38.673 38.487 -0.051 0.000 0.973 68 N HN 0.020 nan 8.380 nan 0.000 0.448 69 A N 1.009 123.814 122.820 -0.024 0.000 2.401 69 A HA 0.183 4.810 4.320 0.513 0.000 0.259 69 A C 1.264 178.844 177.584 -0.007 0.000 1.103 69 A CA -0.375 51.654 52.037 -0.015 0.000 0.789 69 A CB 0.406 19.400 19.000 -0.010 0.000 1.035 69 A HN 0.354 nan 8.150 nan 0.000 0.491 70 K N 1.325 121.723 120.400 -0.004 0.000 2.296 70 K HA 0.044 4.671 4.320 0.513 0.000 0.200 70 K C 0.498 177.101 176.600 0.004 0.000 1.048 70 K CA 1.411 57.698 56.287 -0.000 0.000 0.966 70 K CB 0.086 32.585 32.500 -0.001 0.000 0.754 70 K HN 0.436 nan 8.250 nan 0.000 0.466 71 K N 1.194 121.597 120.400 0.006 0.000 2.613 71 K HA 0.235 4.862 4.320 0.513 0.000 0.248 71 K C -1.359 175.250 176.600 0.014 0.000 0.959 71 K CA -0.743 55.550 56.287 0.010 0.000 0.855 71 K CB 1.073 33.577 32.500 0.007 0.000 1.143 71 K HN -0.025 nan 8.250 nan 0.000 0.437 72 I N 3.724 124.302 120.570 0.013 0.000 2.353 72 I HA 0.298 4.775 4.170 0.513 0.000 0.293 72 I C 0.068 176.189 176.117 0.008 0.000 0.992 72 I CA -0.267 61.037 61.300 0.008 0.000 1.268 72 I CB 1.383 39.378 38.000 -0.008 0.000 1.387 72 I HN 0.729 nan 8.210 nan 0.000 0.478 73 E N 4.287 124.498 120.200 0.019 0.000 2.336 73 E HA 0.660 5.318 4.350 0.513 0.000 0.267 73 E C -1.338 175.236 176.600 -0.043 0.000 0.906 73 E CA -0.830 55.576 56.400 0.010 0.000 0.781 73 E CB 3.224 32.936 29.700 0.020 0.000 1.261 73 E HN 0.213 nan 8.360 nan 0.000 0.436 74 V N 1.428 121.256 119.914 -0.143 0.000 2.604 74 V HA 0.291 4.719 4.120 0.513 0.000 0.305 74 V C -0.830 175.078 176.094 -0.309 0.000 1.043 74 V CA -0.493 61.565 62.300 -0.402 0.000 0.888 74 V CB 1.848 33.197 31.823 -0.790 0.000 0.995 74 V HN 0.677 nan 8.190 nan 0.000 0.429 75 E N 4.402 124.444 120.200 -0.263 0.000 2.325 75 E HA 0.433 5.091 4.350 0.513 0.000 0.248 75 E C -1.346 175.183 176.600 -0.118 0.000 0.912 75 E CA -0.492 55.871 56.400 -0.062 0.000 0.782 75 E CB 0.904 30.819 29.700 0.358 0.000 1.264 75 E HN 0.507 nan 8.360 nan 0.000 0.417 76 F N 2.196 122.141 119.950 -0.008 0.000 2.459 76 F HA 0.133 4.977 4.527 0.528 0.000 0.346 76 F C 1.399 177.237 175.800 0.064 0.000 1.128 76 F CA -0.049 57.945 58.000 -0.010 0.000 1.268 76 F CB 0.586 39.564 39.000 -0.037 0.000 1.161 76 F HN 0.480 nan 8.300 nan 0.000 0.583 77 D N 0.865 121.418 120.400 0.255 0.000 2.453 77 D HA 0.139 5.086 4.640 0.513 0.000 0.282 77 D C 0.972 177.363 176.300 0.152 0.000 1.222 77 D CA -0.120 54.010 54.000 0.217 0.000 1.079 77 D CB 0.913 41.826 40.800 0.188 0.000 1.128 77 D HN 0.343 nan 8.370 nan 0.000 0.568 78 K N -0.883 119.583 120.400 0.110 0.000 2.262 78 K HA 0.206 4.834 4.320 0.513 0.000 0.200 78 K C 1.048 177.680 176.600 0.053 0.000 1.049 78 K CA 0.330 56.664 56.287 0.078 0.000 0.979 78 K CB -0.092 32.447 32.500 0.065 0.000 0.773 78 K HN 0.348 nan 8.250 nan 0.000 0.474 79 G N 0.326 109.157 108.800 0.053 0.000 2.783 79 G HA2 0.028 4.296 3.960 0.513 0.000 0.182 79 G HA3 0.028 4.296 3.960 0.513 0.000 0.182 79 G C -0.824 174.078 174.900 0.003 0.000 1.516 79 G CA -0.371 44.744 45.100 0.026 0.000 1.079 79 G HN 0.344 nan 8.290 nan 0.000 0.573 80 Q N -0.732 119.057 119.800 -0.019 0.000 2.392 80 Q HA 0.340 4.987 4.340 0.513 0.000 0.262 80 Q C 0.426 176.406 176.000 -0.033 0.000 1.003 80 Q CA -0.072 55.702 55.803 -0.049 0.000 0.888 80 Q CB 1.123 29.816 28.738 -0.075 0.000 1.260 80 Q HN 0.484 nan 8.270 nan 0.000 0.435 81 R N 0.963 121.413 120.500 -0.082 0.000 2.335 81 R HA 0.187 4.834 4.340 0.513 0.000 0.210 81 R C -0.248 176.041 176.300 -0.019 0.000 0.892 81 R CA 0.273 56.319 56.100 -0.090 0.000 1.048 81 R CB 1.040 31.056 30.300 -0.473 0.000 1.067 81 R HN 0.630 nan 8.270 nan 0.000 0.524 82 T N 1.227 115.746 114.554 -0.059 0.000 2.893 82 T HA 0.156 4.813 4.350 0.513 0.000 0.293 82 T C -0.879 173.779 174.700 -0.070 0.000 1.027 82 T CA -0.974 61.090 62.100 -0.060 0.000 0.988 82 T CB 2.188 71.009 68.868 -0.078 0.000 1.043 82 T HN 0.129 nan 8.240 nan 0.000 0.461 83 D N 0.846 121.208 120.400 -0.064 0.000 2.506 83 D HA 0.215 5.162 4.640 0.513 0.000 0.272 83 D C 1.152 177.366 176.300 -0.142 0.000 1.214 83 D CA -0.899 53.042 54.000 -0.098 0.000 1.067 83 D CB 0.675 41.441 40.800 -0.057 0.000 1.117 83 D HN 0.550 nan 8.370 nan 0.000 0.578 84 K N -1.022 119.223 120.400 -0.259 0.000 2.515 84 K HA -0.129 4.498 4.320 0.513 0.000 0.196 84 K C 0.736 177.088 176.600 -0.413 0.000 1.038 84 K CA 1.007 57.076 56.287 -0.363 0.000 0.967 84 K CB -0.519 31.696 32.500 -0.475 0.000 0.780 84 K HN 0.446 nan 8.250 nan 0.000 0.483 85 Y N 0.266 120.529 120.300 -0.061 0.000 2.458 85 Y HA 0.237 5.093 4.550 0.511 0.000 0.256 85 Y C 1.432 177.296 175.900 -0.061 0.000 1.159 85 Y CA -0.044 58.023 58.100 -0.055 0.000 1.261 85 Y CB 1.139 39.567 38.460 -0.054 0.000 1.119 85 Y HN 0.332 nan 8.280 nan 0.000 0.524 86 G N 0.948 109.762 108.800 0.023 0.000 2.179 86 G HA2 -0.295 3.972 3.960 0.513 0.000 0.260 86 G HA3 -0.295 3.972 3.960 0.513 0.000 0.260 86 G C 0.300 175.174 174.900 -0.043 0.000 0.977 86 G CA -0.380 44.710 45.100 -0.015 0.000 0.641 86 G HN 0.315 nan 8.290 nan 0.000 0.533 87 R N 0.783 121.272 120.500 -0.018 0.000 2.491 87 R HA 0.448 5.096 4.340 0.513 0.000 0.283 87 R C 1.234 177.460 176.300 -0.123 0.000 1.072 87 R CA 0.228 56.280 56.100 -0.079 0.000 1.048 87 R CB 0.570 30.858 30.300 -0.020 0.000 0.983 87 R HN 0.312 nan 8.270 nan 0.000 0.450 88 G N 2.807 111.427 108.800 -0.301 0.000 2.432 88 G HA2 0.222 4.490 3.960 0.513 0.000 0.239 88 G HA3 0.222 4.490 3.960 0.513 0.000 0.239 88 G C -0.315 174.622 174.900 0.062 0.000 1.291 88 G CA -0.504 44.456 45.100 -0.234 0.000 0.863 88 G HN 0.383 nan 8.290 nan 0.000 0.560 89 L N 1.687 123.034 121.223 0.208 0.000 2.319 89 L HA 0.689 5.337 4.340 0.513 0.000 0.281 89 L C 0.312 177.258 176.870 0.126 0.000 1.005 89 L CA -0.491 54.432 54.840 0.140 0.000 0.828 89 L CB 1.483 43.580 42.059 0.064 0.000 1.227 89 L HN 0.717 nan 8.230 nan 0.000 0.415 90 A N 2.443 125.226 122.820 -0.061 0.000 2.609 90 A HA 0.743 5.371 4.320 0.513 0.000 0.291 90 A C -1.835 175.506 177.584 -0.405 0.000 1.096 90 A CA -0.539 51.306 52.037 -0.320 0.000 0.684 90 A CB 1.056 19.707 19.000 -0.581 0.000 1.282 90 A HN 0.446 nan 8.150 nan 0.000 0.412 91 Y N 1.116 121.341 120.300 -0.124 0.000 2.336 91 Y HA 0.499 5.417 4.550 0.613 0.000 0.335 91 Y C 0.361 176.070 175.900 -0.319 0.000 1.046 91 Y CA -0.514 57.474 58.100 -0.187 0.000 1.198 91 Y CB 0.640 39.046 38.460 -0.090 0.000 1.182 91 Y HN 0.320 nan 8.280 nan 0.000 0.502 92 I N 4.269 124.690 120.570 -0.249 0.000 2.412 92 I HA 0.276 4.754 4.170 0.513 0.000 0.296 92 I C -0.690 175.231 176.117 -0.326 0.000 0.987 92 I CA -1.782 59.367 61.300 -0.253 0.000 1.180 92 I CB 0.735 38.609 38.000 -0.210 0.000 1.340 92 I HN 0.530 nan 8.210 nan 0.000 0.455 93 Y N 3.238 123.490 120.300 -0.080 0.000 2.429 93 Y HA 0.685 5.041 4.550 -0.324 0.000 0.342 93 Y C 0.258 176.127 175.900 -0.051 0.000 1.004 93 Y CA -0.951 57.118 58.100 -0.052 0.000 1.075 93 Y CB 2.142 40.572 38.460 -0.051 0.000 1.214 93 Y HN 0.629 nan 8.280 nan 0.000 0.455 94 A N 2.302 125.184 122.820 0.103 0.000 2.310 94 A HA 0.506 5.134 4.320 0.513 0.000 0.304 94 A C -0.663 176.949 177.584 0.047 0.000 1.231 94 A CA -0.745 51.320 52.037 0.046 0.000 0.799 94 A CB 0.114 19.115 19.000 0.000 0.000 1.162 94 A HN 0.896 nan 8.150 nan 0.000 0.486 95 D N 2.127 122.549 120.400 0.036 0.000 2.704 95 D HA -0.215 4.732 4.640 0.513 0.000 0.232 95 D C 1.278 177.599 176.300 0.036 0.000 1.183 95 D CA 2.591 56.605 54.000 0.023 0.000 0.647 95 D CB -1.128 39.677 40.800 0.009 0.000 1.013 95 D HN 1.871 nan 8.370 nan 0.000 0.415 96 G N -0.671 108.165 108.800 0.060 0.000 2.234 96 G HA2 -0.384 3.883 3.960 0.513 0.000 0.260 96 G HA3 -0.384 3.883 3.960 0.513 0.000 0.260 96 G C 0.429 175.430 174.900 0.168 0.000 0.987 96 G CA 0.724 45.853 45.100 0.049 0.000 0.625 96 G HN 0.498 nan 8.290 nan 0.000 0.532 97 K N 0.401 120.896 120.400 0.157 0.000 2.205 97 K HA 0.560 5.188 4.320 0.513 0.000 0.279 97 K C 0.420 177.089 176.600 0.115 0.000 1.027 97 K CA -0.550 55.819 56.287 0.136 0.000 0.932 97 K CB 1.006 33.544 32.500 0.062 0.000 1.032 97 K HN 0.207 nan 8.250 nan 0.000 0.466 98 M N 4.741 124.342 119.600 0.001 0.000 2.105 98 M HA 0.021 4.809 4.480 0.513 0.000 0.350 98 M C 0.672 176.881 176.300 -0.151 0.000 1.308 98 M CA -0.214 54.890 55.300 -0.327 0.000 1.108 98 M CB 1.019 33.321 32.600 -0.497 0.000 1.622 98 M HN 0.511 nan 8.290 nan 0.000 0.468 99 V N 4.919 124.751 119.914 -0.137 0.000 2.332 99 V HA -0.323 4.105 4.120 0.513 0.000 0.248 99 V C 1.615 177.718 176.094 0.014 0.000 1.055 99 V CA 2.311 64.610 62.300 -0.001 0.000 1.038 99 V CB -1.096 30.725 31.823 -0.004 0.000 0.651 99 V HN 0.827 nan 8.190 nan 0.000 0.450 100 N N 0.394 119.068 118.700 -0.043 0.000 2.061 100 N HA -0.221 4.826 4.740 0.513 0.000 0.193 100 N C 1.885 177.398 175.510 0.005 0.000 1.030 100 N CA 1.772 54.828 53.050 0.010 0.000 0.856 100 N CB -0.337 38.196 38.487 0.077 0.000 1.023 100 N HN 0.652 nan 8.380 nan 0.000 0.424 101 E N 0.171 120.351 120.200 -0.034 0.000 2.107 101 E HA -0.022 4.635 4.350 0.513 0.000 0.191 101 E C 1.835 178.432 176.600 -0.006 0.000 0.982 101 E CA 0.762 57.145 56.400 -0.028 0.000 0.809 101 E CB -0.041 29.617 29.700 -0.069 0.000 0.756 101 E HN 0.376 nan 8.360 nan 0.000 0.459 102 A N 1.329 124.169 122.820 0.033 0.000 1.877 102 A HA -0.156 4.471 4.320 0.513 0.000 0.216 102 A C 2.209 179.754 177.584 -0.064 0.000 1.186 102 A CA 1.070 53.169 52.037 0.103 0.000 0.620 102 A CB -0.760 18.416 19.000 0.293 0.000 0.822 102 A HN 0.281 nan 8.150 nan 0.000 0.443 103 L N -0.485 120.677 121.223 -0.102 0.000 1.997 103 L HA -0.248 4.400 4.340 0.513 0.000 0.216 103 L C 2.575 179.310 176.870 -0.224 0.000 1.074 103 L CA 1.700 56.352 54.840 -0.315 0.000 0.763 103 L CB -0.687 41.298 42.059 -0.123 0.000 0.890 103 L HN 0.270 nan 8.230 nan 0.000 0.434 104 V N -0.455 119.409 119.914 -0.083 0.000 2.343 104 V HA -0.284 4.144 4.120 0.513 0.000 0.247 104 V C 2.612 178.704 176.094 -0.004 0.000 1.051 104 V CA 1.919 64.212 62.300 -0.011 0.000 1.036 104 V CB -0.659 31.182 31.823 0.030 0.000 0.654 104 V HN 0.417 nan 8.190 nan 0.000 0.451 105 R N 0.452 120.931 120.500 -0.034 0.000 2.152 105 R HA -0.125 4.522 4.340 0.513 0.000 0.232 105 R C 1.966 178.242 176.300 -0.040 0.000 1.117 105 R CA 1.377 57.464 56.100 -0.021 0.000 0.981 105 R CB -0.326 29.969 30.300 -0.008 0.000 0.870 105 R HN 0.433 nan 8.270 nan 0.000 0.451 106 Q N -0.670 119.049 119.800 -0.135 0.000 2.320 106 Q HA 0.235 4.883 4.340 0.513 0.000 0.201 106 Q C 0.573 176.476 176.000 -0.163 0.000 0.910 106 Q CA 0.702 56.398 55.803 -0.178 0.000 0.946 106 Q CB 0.595 29.097 28.738 -0.393 0.000 1.062 106 Q HN 0.543 nan 8.270 nan 0.000 0.503 107 G N 1.349 110.108 108.800 -0.069 0.000 2.225 107 G HA2 -0.271 3.997 3.960 0.513 0.000 0.267 107 G HA3 -0.271 3.997 3.960 0.513 0.000 0.267 107 G C 0.561 175.251 174.900 -0.349 0.000 1.024 107 G CA 0.545 45.593 45.100 -0.087 0.000 0.784 107 G HN 0.434 nan 8.290 nan 0.000 0.507 108 L N -0.848 120.187 121.223 -0.313 0.000 2.640 108 L HA 0.603 5.250 4.340 0.513 0.000 0.230 108 L C 1.316 178.059 176.870 -0.212 0.000 1.123 108 L CA 0.708 55.361 54.840 -0.310 0.000 0.900 108 L CB 0.232 42.080 42.059 -0.352 0.000 1.146 108 L HN 0.547 nan 8.230 nan 0.000 0.484 109 A N -0.158 122.560 122.820 -0.171 0.000 2.539 109 A HA 0.650 5.278 4.320 0.513 0.000 0.296 109 A C -0.996 176.564 177.584 -0.040 0.000 1.073 109 A CA -0.658 51.326 52.037 -0.089 0.000 0.700 109 A CB 1.444 20.422 19.000 -0.036 0.000 1.296 109 A HN -0.016 nan 8.150 nan 0.000 0.405 110 K N 0.584 120.976 120.400 -0.013 0.000 2.110 110 K HA 0.562 5.189 4.320 0.513 0.000 0.263 110 K C -0.590 176.064 176.600 0.089 0.000 0.975 110 K CA -0.707 55.629 56.287 0.083 0.000 0.895 110 K CB 1.868 34.392 32.500 0.040 0.000 1.060 110 K HN 0.418 nan 8.250 nan 0.000 0.448 111 V N 1.945 121.926 119.914 0.111 0.000 2.655 111 V HA 0.358 4.785 4.120 0.513 0.000 0.300 111 V C 0.108 176.221 176.094 0.031 0.000 1.044 111 V CA 0.300 62.645 62.300 0.075 0.000 1.095 111 V CB 0.626 32.488 31.823 0.065 0.000 0.952 111 V HN 0.973 nan 8.190 nan 0.000 0.485 112 A N 3.595 126.426 122.820 0.018 0.000 2.567 112 A HA 0.658 5.286 4.320 0.513 0.000 0.291 112 A C -0.939 176.624 177.584 -0.034 0.000 1.048 112 A CA -0.718 51.260 52.037 -0.098 0.000 0.661 112 A CB 0.459 19.395 19.000 -0.107 0.000 1.288 112 A HN 1.010 nan 8.150 nan 0.000 0.424 113 Y N -1.634 118.568 120.300 -0.163 0.000 3.234 113 Y HA -0.175 4.681 4.550 0.509 0.000 0.207 113 Y C 0.317 175.977 175.900 -0.400 0.000 1.316 113 Y CA 0.742 58.636 58.100 -0.343 0.000 1.309 113 Y CB -2.059 36.357 38.460 -0.073 0.000 1.408 113 Y HN 0.615 nan 8.280 nan 0.000 0.544 114 V N 1.556 121.308 119.914 -0.270 0.000 2.299 114 V HA 0.159 4.587 4.120 0.513 0.000 0.255 114 V C 0.265 176.268 176.094 -0.152 0.000 1.100 114 V CA -0.512 61.718 62.300 -0.116 0.000 0.938 114 V CB -0.627 31.166 31.823 -0.050 0.000 1.139 114 V HN 0.192 nan 8.190 nan 0.000 0.490 115 Y N 2.126 122.479 120.300 0.088 0.000 2.376 115 Y HA 0.304 5.160 4.550 0.509 0.000 0.325 115 Y C 1.413 177.346 175.900 0.054 0.000 1.199 115 Y CA -0.753 57.387 58.100 0.067 0.000 1.206 115 Y CB 1.170 39.670 38.460 0.067 0.000 1.229 115 Y HN 0.346 nan 8.280 nan 0.000 0.480 116 K N 1.237 121.763 120.400 0.210 0.000 2.152 116 K HA -0.150 4.477 4.320 0.513 0.000 0.206 116 K C 1.992 178.657 176.600 0.108 0.000 1.048 116 K CA 1.444 57.805 56.287 0.123 0.000 0.933 116 K CB -0.467 32.088 32.500 0.092 0.000 0.721 116 K HN 1.063 nan 8.250 nan 0.000 0.447 117 G N 0.468 109.336 108.800 0.114 0.000 2.422 117 G HA2 -0.185 4.083 3.960 0.513 0.000 0.218 117 G HA3 -0.185 4.083 3.960 0.513 0.000 0.218 117 G C 0.669 175.624 174.900 0.093 0.000 1.146 117 G CA 0.626 45.774 45.100 0.080 0.000 0.769 117 G HN 0.233 nan 8.290 nan 0.000 0.547 118 N N 0.677 119.454 118.700 0.128 0.000 2.765 118 N HA 0.159 5.206 4.740 0.513 0.000 0.277 118 N C -0.505 175.103 175.510 0.163 0.000 1.750 118 N CA -0.392 52.736 53.050 0.130 0.000 0.827 118 N CB 0.763 39.320 38.487 0.117 0.000 1.200 118 N HN 0.442 nan 8.380 nan 0.000 0.494 119 N N -1.334 117.457 118.700 0.150 0.000 2.390 119 N HA 0.041 5.089 4.740 0.513 0.000 0.259 119 N C 0.433 176.007 175.510 0.106 0.000 1.395 119 N CA -0.256 52.886 53.050 0.154 0.000 0.852 119 N CB -0.191 38.362 38.487 0.110 0.000 1.371 119 N HN -0.170 nan 8.380 nan 0.000 0.491 120 T N 0.054 114.642 114.554 0.058 0.000 2.699 120 T HA -0.148 4.509 4.350 0.513 0.000 0.268 120 T C 0.623 175.209 174.700 -0.191 0.000 1.036 120 T CA 1.469 63.486 62.100 -0.138 0.000 1.147 120 T CB -0.288 68.382 68.868 -0.330 0.000 0.862 120 T HN 0.439 nan 8.240 nan 0.000 0.446 121 H N 0.350 119.408 119.070 -0.020 0.000 2.505 121 H HA 0.306 5.296 4.556 0.724 0.000 0.289 121 H C 1.874 177.202 175.328 -0.001 0.000 1.052 121 H CA -0.126 55.848 56.048 -0.123 0.000 1.156 121 H CB -0.052 29.452 29.762 -0.431 0.000 1.507 121 H HN 0.571 nan 8.280 nan 0.000 0.548 122 E N 1.025 121.307 120.200 0.138 0.000 2.049 122 E HA -0.214 4.443 4.350 0.513 0.000 0.198 122 E C 1.380 178.021 176.600 0.069 0.000 1.007 122 E CA 1.180 57.644 56.400 0.106 0.000 0.809 122 E CB 0.451 30.198 29.700 0.079 0.000 0.749 122 E HN 0.242 nan 8.360 nan 0.000 0.450 123 Q N 0.350 120.182 119.800 0.053 0.000 2.084 123 Q HA -0.151 4.496 4.340 0.513 0.000 0.202 123 Q C 2.358 178.374 176.000 0.026 0.000 0.978 123 Q CA 0.821 56.643 55.803 0.032 0.000 0.844 123 Q CB -0.581 28.172 28.738 0.024 0.000 0.898 123 Q HN 0.326 nan 8.270 nan 0.000 0.426 124 L N 0.600 121.845 121.223 0.037 0.000 1.990 124 L HA -0.202 4.446 4.340 0.513 0.000 0.213 124 L C 2.137 179.011 176.870 0.005 0.000 1.072 124 L CA 1.664 56.511 54.840 0.013 0.000 0.755 124 L CB -0.636 41.421 42.059 -0.005 0.000 0.889 124 L HN 0.169 nan 8.230 nan 0.000 0.432 125 L N -1.206 120.033 121.223 0.027 0.000 2.093 125 L HA -0.172 4.476 4.340 0.513 0.000 0.208 125 L C 2.740 179.622 176.870 0.021 0.000 1.085 125 L CA 1.164 56.022 54.840 0.030 0.000 0.755 125 L CB -0.634 41.465 42.059 0.068 0.000 0.904 125 L HN 0.263 nan 8.230 nan 0.000 0.435 126 R N 0.244 120.754 120.500 0.017 0.000 2.115 126 R HA -0.173 4.475 4.340 0.513 0.000 0.230 126 R C 2.306 178.589 176.300 -0.028 0.000 1.111 126 R CA 1.028 57.126 56.100 -0.005 0.000 0.976 126 R CB -0.176 30.121 30.300 -0.006 0.000 0.870 126 R HN 0.096 nan 8.270 nan 0.000 0.445 127 K N 1.256 121.643 120.400 -0.021 0.000 2.057 127 K HA -0.064 4.563 4.320 0.513 0.000 0.207 127 K C 1.829 178.406 176.600 -0.038 0.000 1.049 127 K CA 1.764 58.032 56.287 -0.031 0.000 0.931 127 K CB -0.408 32.080 32.500 -0.020 0.000 0.714 127 K HN 0.113 nan 8.250 nan 0.000 0.440 128 A N 0.738 123.543 122.820 -0.024 0.000 1.902 128 A HA -0.192 4.435 4.320 0.513 0.000 0.217 128 A C 2.203 179.769 177.584 -0.030 0.000 1.181 128 A CA 1.920 53.944 52.037 -0.022 0.000 0.623 128 A CB -0.658 18.336 19.000 -0.009 0.000 0.818 128 A HN 0.593 nan 8.150 nan 0.000 0.443 129 E N -0.175 120.009 120.200 -0.027 0.000 2.077 129 E HA -0.132 4.525 4.350 0.513 0.000 0.193 129 E C 2.180 178.656 176.600 -0.207 0.000 0.989 129 E CA 0.969 57.341 56.400 -0.047 0.000 0.800 129 E CB -0.261 29.433 29.700 -0.009 0.000 0.746 129 E HN 0.538 nan 8.360 nan 0.000 0.452 130 A N 0.924 123.638 122.820 -0.177 0.000 1.917 130 A HA -0.249 4.379 4.320 0.513 0.000 0.219 130 A C 2.165 179.633 177.584 -0.192 0.000 1.182 130 A CA 1.541 53.453 52.037 -0.207 0.000 0.633 130 A CB -0.472 18.447 19.000 -0.134 0.000 0.819 130 A HN 0.254 nan 8.150 nan 0.000 0.448 131 Q N -0.862 118.862 119.800 -0.127 0.000 2.049 131 Q HA -0.016 4.632 4.340 0.513 0.000 0.198 131 Q C 2.545 178.490 176.000 -0.092 0.000 0.971 131 Q CA 1.542 57.290 55.803 -0.092 0.000 0.833 131 Q CB -0.881 27.826 28.738 -0.053 0.000 0.896 131 Q HN 0.608 nan 8.270 nan 0.000 0.434 132 A N 1.346 124.121 122.820 -0.074 0.000 1.915 132 A HA -0.295 4.333 4.320 0.513 0.000 0.220 132 A C 2.149 179.657 177.584 -0.128 0.000 1.198 132 A CA 2.257 54.284 52.037 -0.017 0.000 0.647 132 A CB -0.494 18.581 19.000 0.125 0.000 0.825 132 A HN 0.316 nan 8.150 nan 0.000 0.456 133 K N -0.812 119.301 120.400 -0.477 0.000 2.002 133 K HA -0.138 4.490 4.320 0.513 0.000 0.209 133 K C 2.225 178.665 176.600 -0.267 0.000 1.048 133 K CA 1.711 57.600 56.287 -0.664 0.000 0.930 133 K CB -0.178 31.798 32.500 -0.873 0.000 0.714 133 K HN 0.441 nan 8.250 nan 0.000 0.438 134 K N 1.197 121.476 120.400 -0.203 0.000 2.034 134 K HA -0.226 4.401 4.320 0.513 0.000 0.214 134 K C 1.594 178.156 176.600 -0.063 0.000 1.051 134 K CA 2.002 58.221 56.287 -0.113 0.000 0.931 134 K CB 0.016 32.461 32.500 -0.092 0.000 0.715 134 K HN 0.130 nan 8.250 nan 0.000 0.446 135 E N 0.265 120.437 120.200 -0.046 0.000 2.516 135 E HA -0.056 4.601 4.350 0.513 0.000 0.199 135 E C -0.500 176.111 176.600 0.018 0.000 1.069 135 E CA 0.138 56.532 56.400 -0.010 0.000 0.876 135 E CB 0.330 30.029 29.700 -0.001 0.000 0.843 135 E HN 0.096 nan 8.360 nan 0.000 0.530 136 K N 0.246 120.664 120.400 0.031 0.000 3.148 136 K HA -0.214 4.414 4.320 0.513 0.000 0.267 136 K C -0.710 175.957 176.600 0.112 0.000 0.996 136 K CA 0.644 56.988 56.287 0.095 0.000 0.737 136 K CB -2.136 30.403 32.500 0.064 0.000 1.308 136 K HN 0.310 nan 8.250 nan 0.000 0.470 137 L N 1.227 122.536 121.223 0.144 0.000 2.319 137 L HA 0.068 4.716 4.340 0.513 0.000 0.280 137 L C 1.625 178.448 176.870 -0.078 0.000 1.099 137 L CA 0.119 54.991 54.840 0.053 0.000 0.828 137 L CB 0.458 42.549 42.059 0.053 0.000 1.150 137 L HN 0.388 nan 8.230 nan 0.000 0.442 138 N N 2.329 120.907 118.700 -0.203 0.000 1.866 138 N HA -0.372 4.675 4.740 0.513 0.000 0.151 138 N C 1.237 176.175 175.510 -0.952 0.000 0.464 138 N CA 2.494 55.180 53.050 -0.608 0.000 1.302 138 N CB -0.719 37.354 38.487 -0.689 0.000 1.343 138 N HN 0.587 nan 8.380 nan 0.000 0.418 139 I N 0.036 119.913 120.570 -1.154 0.000 2.315 139 I HA -0.225 4.253 4.170 0.513 0.000 0.251 139 I C 1.502 177.246 176.117 -0.621 0.000 1.125 139 I CA 1.537 62.274 61.300 -0.938 0.000 1.392 139 I CB -0.325 37.041 38.000 -1.057 0.000 1.065 139 I HN 0.406 nan 8.210 nan 0.000 0.424 140 W N 0.731 121.926 121.300 -0.175 0.000 3.388 140 W HA 0.136 5.100 4.660 0.507 0.000 0.324 140 W C 1.481 177.968 176.519 -0.053 0.000 1.250 140 W CA -0.448 56.843 57.345 -0.089 0.000 1.809 140 W CB -0.216 29.191 29.460 -0.087 0.000 1.083 140 W HN 0.014 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.755 115.700 0.091 0.000 2.498 141 S HA 0.000 4.778 4.470 0.513 0.000 0.327 141 S CA 0.000 58.254 58.200 0.090 0.000 1.107 141 S CB 0.000 63.240 63.200 0.066 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517