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 2zkq_1_k DATA FIRST_RESID 23 DATA SEQUENCE EGENVFGVCH IFASFNDTFV HVTDLSGKET ICRVTGGMKV KADRDESSPY DATA SEQUENCE AAMLAAQDVA QRCKELGITA LHIKLRATGG NRTKTPGPGA QSALRALARS DATA SEQUENCE GMKIGRIEDV TPIPSDSTRR KGGRR 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.591 176.600 -0.016 0.000 1.382 23 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 23 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 24 G N 1.518 110.310 108.800 -0.013 0.000 2.535 24 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 24 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 24 G C 0.367 175.251 174.900 -0.027 0.000 1.122 24 G CA 0.939 46.030 45.100 -0.014 0.000 0.769 24 G HN 0.161 nan 8.290 nan 0.000 0.549 25 E N 0.358 120.534 120.200 -0.039 0.000 2.202 25 E HA -0.167 4.183 4.350 0.000 0.000 0.214 25 E C -0.226 176.322 176.600 -0.086 0.000 1.303 25 E CA 0.389 56.750 56.400 -0.066 0.000 0.714 25 E CB -1.496 28.164 29.700 -0.067 0.000 1.130 25 E HN 0.407 nan 8.360 nan 0.000 0.356 26 N N 0.728 119.388 118.700 -0.068 0.000 2.670 26 N HA -0.025 4.715 4.740 0.000 0.000 0.296 26 N C 1.107 176.519 175.510 -0.163 0.000 1.216 26 N CA 0.253 53.261 53.050 -0.071 0.000 1.123 26 N CB 0.486 38.965 38.487 -0.014 0.000 1.459 26 N HN 0.052 nan 8.380 nan 0.000 0.509 27 V N 0.345 120.065 119.914 -0.323 0.000 2.357 27 V HA -0.253 3.867 4.120 0.000 0.000 0.257 27 V C 0.525 176.104 176.094 -0.859 0.000 1.082 27 V CA 1.705 63.599 62.300 -0.676 0.000 1.078 27 V CB -0.649 30.561 31.823 -1.022 0.000 0.663 27 V HN 0.358 nan 8.190 nan 0.000 0.455 28 F N -0.857 119.078 119.950 -0.025 0.000 2.520 28 F HA 0.766 5.293 4.527 -0.000 0.000 0.322 28 F C 0.391 176.181 175.800 -0.017 0.000 1.103 28 F CA -0.820 57.153 58.000 -0.045 0.000 0.926 28 F CB 1.731 40.694 39.000 -0.062 0.000 1.154 28 F HN -0.078 nan 8.300 nan 0.000 0.453 29 G N 1.265 110.148 108.800 0.139 0.000 2.739 29 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 29 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 29 G C -1.104 173.847 174.900 0.085 0.000 1.444 29 G CA -0.954 44.212 45.100 0.110 0.000 1.144 29 G HN 0.832 nan 8.290 nan 0.000 0.550 30 V N -0.290 119.680 119.914 0.094 0.000 2.788 30 V HA 0.374 4.494 4.120 0.000 0.000 0.307 30 V C 0.547 176.620 176.094 -0.035 0.000 1.069 30 V CA -0.797 61.516 62.300 0.020 0.000 1.173 30 V CB 0.744 32.529 31.823 -0.062 0.000 0.925 30 V HN 0.813 nan 8.190 nan 0.000 0.492 31 C N 6.419 125.682 119.300 -0.061 0.000 2.239 31 C HA 0.545 5.005 4.460 0.000 0.000 0.323 31 C C 0.290 175.239 174.990 -0.069 0.000 1.205 31 C CA -0.517 58.489 59.018 -0.020 0.000 1.584 31 C CB -1.451 26.285 27.740 -0.007 0.000 2.201 31 C HN 1.065 nan 8.230 nan 0.000 0.475 32 H N 4.904 124.043 119.070 0.116 0.000 3.015 32 H HA 0.267 4.823 4.556 0.000 0.000 0.268 32 H C 0.186 175.604 175.328 0.150 0.000 1.113 32 H CA 0.234 56.375 56.048 0.156 0.000 1.479 32 H CB 0.183 30.077 29.762 0.219 0.000 1.493 32 H HN 0.594 nan 8.280 nan 0.000 0.486 33 I N 4.138 124.825 120.570 0.195 0.000 2.278 33 I HA -0.029 4.141 4.170 0.000 0.000 0.296 33 I C -0.047 176.211 176.117 0.236 0.000 1.121 33 I CA -0.193 61.193 61.300 0.143 0.000 1.267 33 I CB -0.094 37.932 38.000 0.044 0.000 1.447 33 I HN 0.496 nan 8.210 nan 0.000 0.509 34 F N 6.478 126.606 119.950 0.296 0.000 2.600 34 F HA 0.275 4.802 4.527 -0.000 0.000 0.345 34 F C 0.954 176.833 175.800 0.132 0.000 1.271 34 F CA -0.617 57.526 58.000 0.239 0.000 1.138 34 F CB 0.185 39.343 39.000 0.264 0.000 1.449 34 F HN 0.483 nan 8.300 nan 0.000 0.645 35 A N 4.154 126.837 122.820 -0.228 0.000 2.650 35 A HA 0.467 4.787 4.320 0.000 0.000 0.320 35 A C 0.344 177.679 177.584 -0.416 0.000 1.466 35 A CA -0.118 51.775 52.037 -0.240 0.000 1.099 35 A CB -0.034 18.865 19.000 -0.168 0.000 1.136 35 A HN 0.545 nan 8.150 nan 0.000 0.532 36 S N 0.593 116.046 115.700 -0.413 0.000 2.758 36 S HA 0.670 5.140 4.470 0.000 0.000 0.292 36 S C 0.829 175.136 174.600 -0.488 0.000 1.131 36 S CA -0.535 57.316 58.200 -0.582 0.000 0.997 36 S CB 0.207 63.173 63.200 -0.390 0.000 1.111 36 S HN 0.429 nan 8.310 nan 0.000 0.552 37 F N 1.682 121.611 119.950 -0.034 0.000 2.060 37 F HA 0.054 4.581 4.527 0.000 0.000 0.295 37 F C 2.166 177.969 175.800 0.004 0.000 1.120 37 F CA 1.351 59.345 58.000 -0.011 0.000 1.205 37 F CB -1.344 37.651 39.000 -0.008 0.000 0.986 37 F HN 0.483 nan 8.300 nan 0.000 0.470 38 N N -1.343 117.440 118.700 0.139 0.000 2.270 38 N HA -0.084 4.656 4.740 0.000 0.000 0.181 38 N C 0.022 175.565 175.510 0.055 0.000 1.016 38 N CA 1.174 54.279 53.050 0.091 0.000 0.870 38 N CB 0.192 38.730 38.487 0.085 0.000 0.979 38 N HN 0.172 nan 8.380 nan 0.000 0.431 39 D N -1.316 119.097 120.400 0.023 0.000 2.736 39 D HA 0.142 4.782 4.640 0.000 0.000 0.223 39 D C -1.354 174.950 176.300 0.007 0.000 1.231 39 D CA -0.323 53.697 54.000 0.034 0.000 0.818 39 D CB 1.789 42.625 40.800 0.061 0.000 1.587 39 D HN 0.068 nan 8.370 nan 0.000 0.463 40 T N -0.281 114.300 114.554 0.044 0.000 2.841 40 T HA 0.681 5.031 4.350 0.000 0.000 0.283 40 T C -0.814 173.991 174.700 0.175 0.000 1.000 40 T CA -0.756 61.380 62.100 0.060 0.000 0.977 40 T CB 1.104 69.976 68.868 0.005 0.000 0.979 40 T HN 0.268 nan 8.240 nan 0.000 0.446 41 F N 3.068 123.044 119.950 0.044 0.000 2.540 41 F HA 0.737 5.264 4.527 0.000 0.000 0.317 41 F C -1.747 174.108 175.800 0.092 0.000 1.104 41 F CA -0.954 57.097 58.000 0.084 0.000 0.913 41 F CB 1.899 40.996 39.000 0.161 0.000 1.170 41 F HN 0.545 nan 8.300 nan 0.000 0.450 42 V N 5.293 124.865 119.914 -0.570 0.000 2.482 42 V HA 0.245 4.365 4.120 0.000 0.000 0.295 42 V C -1.218 174.412 176.094 -0.772 0.000 1.026 42 V CA -0.637 61.377 62.300 -0.476 0.000 0.856 42 V CB 1.393 33.091 31.823 -0.207 0.000 1.001 42 V HN 0.841 nan 8.190 nan 0.000 0.424 43 H N 2.940 121.664 119.070 -0.577 0.000 2.597 43 H HA 0.470 5.026 4.556 0.000 0.000 0.303 43 H C -0.124 175.179 175.328 -0.042 0.000 1.057 43 H CA -0.434 55.446 56.048 -0.279 0.000 1.261 43 H CB 1.801 31.543 29.762 -0.033 0.000 1.397 43 H HN 0.521 nan 8.280 nan 0.000 0.461 44 V N 7.219 127.153 119.914 0.033 0.000 2.266 44 V HA 0.036 4.156 4.120 0.000 0.000 0.240 44 V C 0.402 176.660 176.094 0.273 0.000 1.225 44 V CA 0.209 62.577 62.300 0.112 0.000 1.237 44 V CB -0.918 30.912 31.823 0.012 0.000 1.343 44 V HN 0.952 nan 8.190 nan 0.000 0.496 45 T N 2.154 116.901 114.554 0.322 0.000 2.766 45 T HA 0.214 4.564 4.350 0.000 0.000 0.295 45 T C 0.277 175.064 174.700 0.145 0.000 1.024 45 T CA -0.507 61.730 62.100 0.228 0.000 1.018 45 T CB 1.045 70.043 68.868 0.217 0.000 1.002 45 T HN 0.623 nan 8.240 nan 0.000 0.532 46 D N -0.661 119.801 120.400 0.105 0.000 2.369 46 D HA 0.041 4.681 4.640 0.000 0.000 0.241 46 D C 1.451 177.816 176.300 0.109 0.000 1.271 46 D CA -0.565 53.489 54.000 0.089 0.000 0.942 46 D CB 0.274 41.112 40.800 0.063 0.000 1.129 46 D HN 0.598 nan 8.370 nan 0.000 0.476 47 L N 1.089 122.379 121.223 0.112 0.000 1.978 47 L HA -0.294 4.046 4.340 0.000 0.000 0.218 47 L C 2.318 179.246 176.870 0.096 0.000 1.075 47 L CA 2.359 57.270 54.840 0.118 0.000 0.767 47 L CB -0.728 41.407 42.059 0.127 0.000 0.890 47 L HN 0.624 nan 8.230 nan 0.000 0.434 48 S N -0.540 115.205 115.700 0.075 0.000 2.423 48 S HA -0.165 4.305 4.470 0.000 0.000 0.238 48 S C 1.528 176.161 174.600 0.056 0.000 1.028 48 S CA 1.281 59.514 58.200 0.055 0.000 1.000 48 S CB -0.736 62.488 63.200 0.039 0.000 0.797 48 S HN 0.915 nan 8.310 nan 0.000 0.487 49 G N 1.243 110.090 108.800 0.078 0.000 2.157 49 G HA2 -0.293 3.667 3.960 0.000 0.000 0.239 49 G HA3 -0.293 3.667 3.960 0.000 0.000 0.239 49 G C -0.073 174.823 174.900 -0.007 0.000 0.982 49 G CA 0.114 45.254 45.100 0.067 0.000 0.650 49 G HN 1.075 nan 8.290 nan 0.000 0.527 50 K N 0.631 121.032 120.400 0.002 0.000 2.436 50 K HA 0.388 4.708 4.320 0.000 0.000 0.275 50 K C 0.580 177.148 176.600 -0.054 0.000 0.999 50 K CA 0.266 56.539 56.287 -0.023 0.000 0.980 50 K CB 0.506 33.009 32.500 0.004 0.000 0.919 50 K HN 0.429 nan 8.250 nan 0.000 0.484 51 E N 2.590 122.724 120.200 -0.109 0.000 2.383 51 E HA -0.018 4.332 4.350 0.000 0.000 0.257 51 E C -0.483 176.208 176.600 0.152 0.000 1.079 51 E CA 0.122 56.465 56.400 -0.095 0.000 0.934 51 E CB 1.062 30.720 29.700 -0.069 0.000 0.978 51 E HN 0.600 nan 8.360 nan 0.000 0.462 52 T N 3.892 118.597 114.554 0.251 0.000 2.755 52 T HA 0.183 4.533 4.350 0.000 0.000 0.251 52 T C 0.813 175.613 174.700 0.167 0.000 1.044 52 T CA 1.243 63.442 62.100 0.165 0.000 1.154 52 T CB -0.470 68.461 68.868 0.105 0.000 0.866 52 T HN 0.712 nan 8.240 nan 0.000 0.416 53 I N -1.367 119.278 120.570 0.126 0.000 3.149 53 I HA 0.655 4.825 4.170 0.000 0.000 0.310 53 I C -1.251 174.407 176.117 -0.765 0.000 1.343 53 I CA -1.646 59.581 61.300 -0.122 0.000 0.955 53 I CB 1.706 39.647 38.000 -0.100 0.000 1.309 53 I HN 0.327 nan 8.210 nan 0.000 0.478 54 C N 1.402 120.269 119.300 -0.722 0.000 2.771 54 C HA 0.992 5.452 4.460 0.000 0.000 0.333 54 C C -0.281 174.476 174.990 -0.389 0.000 1.267 54 C CA -0.649 57.902 59.018 -0.779 0.000 1.721 54 C CB 1.670 29.023 27.740 -0.646 0.000 2.222 54 C HN 1.072 nan 8.230 nan 0.000 0.485 55 R N -0.025 120.227 120.500 -0.414 0.000 2.808 55 R HA 0.824 5.164 4.340 0.000 0.000 0.272 55 R C -1.179 175.061 176.300 -0.100 0.000 0.995 55 R CA -0.410 55.575 56.100 -0.191 0.000 0.917 55 R CB 2.052 32.271 30.300 -0.135 0.000 1.217 55 R HN 1.267 nan 8.270 nan 0.000 0.471 56 V N -0.109 119.839 119.914 0.058 0.000 2.656 56 V HA 0.442 4.562 4.120 0.000 0.000 0.307 56 V C 0.929 177.071 176.094 0.080 0.000 1.051 56 V CA -0.483 61.908 62.300 0.151 0.000 0.893 56 V CB 1.505 33.447 31.823 0.199 0.000 0.999 56 V HN 0.887 nan 8.190 nan 0.000 0.426 57 T N 3.934 118.535 114.554 0.078 0.000 2.665 57 T HA -0.129 4.221 4.350 0.000 0.000 0.268 57 T C 1.885 176.617 174.700 0.054 0.000 1.035 57 T CA 2.954 65.087 62.100 0.055 0.000 1.151 57 T CB -0.751 68.148 68.868 0.053 0.000 0.862 57 T HN 1.238 nan 8.240 nan 0.000 0.438 58 G N -0.180 108.659 108.800 0.064 0.000 2.475 58 G HA2 -0.052 3.908 3.960 0.000 0.000 0.220 58 G HA3 -0.052 3.908 3.960 0.000 0.000 0.220 58 G C 1.432 176.360 174.900 0.047 0.000 1.125 58 G CA 0.919 46.051 45.100 0.054 0.000 0.755 58 G HN 0.636 nan 8.290 nan 0.000 0.565 59 G N -0.487 108.343 108.800 0.051 0.000 3.233 59 G HA2 0.340 4.300 3.960 0.000 0.000 0.227 59 G HA3 0.340 4.300 3.960 0.000 0.000 0.227 59 G C 0.440 175.357 174.900 0.029 0.000 1.175 59 G CA -0.320 44.803 45.100 0.040 0.000 0.781 59 G HN 0.193 nan 8.290 nan 0.000 0.542 60 M N 1.552 121.169 119.600 0.028 0.000 2.628 60 M HA 0.375 4.855 4.480 0.000 0.000 0.327 60 M C 0.531 176.844 176.300 0.022 0.000 1.223 60 M CA -1.038 54.274 55.300 0.021 0.000 1.221 60 M CB 0.298 32.910 32.600 0.019 0.000 1.202 60 M HN 0.037 nan 8.290 nan 0.000 0.473 61 K N -0.218 120.194 120.400 0.019 0.000 9.075 61 K HA -0.189 4.131 4.320 0.000 0.000 0.427 61 K C -0.076 176.535 176.600 0.020 0.000 0.528 61 K CA 1.409 57.706 56.287 0.017 0.000 1.510 61 K CB -1.973 30.537 32.500 0.016 0.000 0.798 61 K HN 0.415 nan 8.250 nan 0.000 1.089 62 V N 4.149 124.076 119.914 0.022 0.000 2.508 62 V HA 0.074 4.194 4.120 0.000 0.000 0.281 62 V C 1.429 177.539 176.094 0.027 0.000 1.041 62 V CA 0.242 62.556 62.300 0.023 0.000 1.016 62 V CB 1.095 32.932 31.823 0.022 0.000 0.984 62 V HN 0.347 nan 8.190 nan 0.000 0.478 63 K N 3.665 124.080 120.400 0.025 0.000 3.336 63 K HA 0.742 5.062 4.320 0.000 0.000 0.260 63 K C 0.715 177.332 176.600 0.029 0.000 1.053 63 K CA 0.199 56.503 56.287 0.028 0.000 1.662 63 K CB -0.082 32.433 32.500 0.026 0.000 2.392 63 K HN 0.961 nan 8.250 nan 0.000 0.748 64 A N 1.838 124.675 122.820 0.027 0.000 6.890 64 A HA -0.193 4.127 4.320 0.000 0.000 0.242 64 A C 0.745 178.350 177.584 0.033 0.000 2.184 64 A CA 0.989 53.042 52.037 0.027 0.000 0.705 64 A CB -1.490 17.524 19.000 0.023 0.000 0.983 64 A HN 0.945 nan 8.150 nan 0.000 0.384 65 D N -0.060 120.361 120.400 0.034 0.000 2.123 65 D HA -0.152 4.488 4.640 0.000 0.000 0.200 65 D C 1.778 178.104 176.300 0.042 0.000 0.976 65 D CA 1.486 55.511 54.000 0.042 0.000 0.831 65 D CB -0.363 40.462 40.800 0.042 0.000 0.974 65 D HN 0.776 nan 8.370 nan 0.000 0.469 66 R N 1.070 121.591 120.500 0.034 0.000 2.088 66 R HA -0.166 4.174 4.340 0.000 0.000 0.232 66 R C 1.603 177.924 176.300 0.036 0.000 1.136 66 R CA 2.256 58.375 56.100 0.032 0.000 0.926 66 R CB -0.166 30.146 30.300 0.021 0.000 0.837 66 R HN -0.011 nan 8.270 nan 0.000 0.429 67 D N 0.399 120.818 120.400 0.033 0.000 2.097 67 D HA -0.078 4.562 4.640 0.000 0.000 0.197 67 D C 0.306 176.636 176.300 0.049 0.000 0.984 67 D CA 0.974 54.996 54.000 0.037 0.000 0.826 67 D CB -0.200 40.618 40.800 0.029 0.000 0.973 67 D HN 0.377 nan 8.370 nan 0.000 0.460 68 E N 0.210 120.438 120.200 0.047 0.000 2.504 68 E HA -0.037 4.313 4.350 0.000 0.000 0.266 68 E C 0.812 177.447 176.600 0.059 0.000 1.239 68 E CA 0.830 57.261 56.400 0.051 0.000 1.064 68 E CB 0.354 30.084 29.700 0.049 0.000 0.996 68 E HN 0.008 nan 8.360 nan 0.000 0.479 69 S N -1.003 114.730 115.700 0.056 0.000 1.552 69 S HA -0.301 4.169 4.470 0.000 0.000 0.237 69 S C 0.600 175.242 174.600 0.070 0.000 0.756 69 S CA 1.384 59.620 58.200 0.061 0.000 1.349 69 S CB -1.681 61.567 63.200 0.079 0.000 1.675 69 S HN 0.905 nan 8.310 nan 0.000 0.517 70 S N 4.395 120.148 115.700 0.089 0.000 2.571 70 S HA 0.119 4.589 4.470 0.000 0.000 0.298 70 S C -0.841 173.830 174.600 0.118 0.000 1.280 70 S CA -0.005 58.271 58.200 0.126 0.000 1.052 70 S CB 0.423 63.713 63.200 0.150 0.000 0.799 70 S HN 0.410 nan 8.310 nan 0.000 0.501 71 P HA -0.144 nan 4.420 nan 0.000 0.216 71 P C 1.025 178.276 177.300 -0.081 0.000 1.153 71 P CA 1.457 64.539 63.100 -0.029 0.000 0.848 71 P CB -0.265 31.372 31.700 -0.105 0.000 0.787 72 Y N 0.813 121.116 120.300 0.006 0.000 2.181 72 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 72 Y C 2.842 178.744 175.900 0.004 0.000 1.179 72 Y CA 1.552 59.655 58.100 0.004 0.000 1.179 72 Y CB -1.672 36.792 38.460 0.006 0.000 0.973 72 Y HN 0.006 nan 8.280 nan 0.000 0.519 73 A N -0.110 122.795 122.820 0.142 0.000 1.874 73 A HA 0.018 4.338 4.320 0.000 0.000 0.214 73 A C 2.460 180.068 177.584 0.039 0.000 1.189 73 A CA 1.349 53.434 52.037 0.081 0.000 0.615 73 A CB -1.253 17.793 19.000 0.076 0.000 0.830 73 A HN 0.372 nan 8.150 nan 0.000 0.443 74 A N 0.734 123.568 122.820 0.023 0.000 1.948 74 A HA -0.214 4.106 4.320 0.000 0.000 0.220 74 A C 2.317 179.888 177.584 -0.023 0.000 1.177 74 A CA 2.353 54.389 52.037 -0.002 0.000 0.636 74 A CB -0.850 18.142 19.000 -0.013 0.000 0.815 74 A HN 0.876 nan 8.150 nan 0.000 0.449 75 M N -1.349 118.228 119.600 -0.038 0.000 2.080 75 M HA -0.123 4.357 4.480 0.000 0.000 0.260 75 M C 1.984 178.268 176.300 -0.028 0.000 1.068 75 M CA 2.060 57.332 55.300 -0.047 0.000 1.109 75 M CB -0.498 32.057 32.600 -0.074 0.000 1.342 75 M HN 0.236 nan 8.290 nan 0.000 0.405 76 L N 1.042 122.261 121.223 -0.007 0.000 2.042 76 L HA -0.119 4.221 4.340 0.000 0.000 0.210 76 L C 2.749 179.612 176.870 -0.011 0.000 1.076 76 L CA 2.375 57.214 54.840 -0.000 0.000 0.749 76 L CB -1.537 40.533 42.059 0.019 0.000 0.893 76 L HN 0.560 nan 8.230 nan 0.000 0.432 77 A N 0.047 122.860 122.820 -0.011 0.000 1.837 77 A HA -0.235 4.085 4.320 0.000 0.000 0.216 77 A C 2.501 180.052 177.584 -0.055 0.000 1.210 77 A CA 2.595 54.617 52.037 -0.024 0.000 0.632 77 A CB -1.268 17.727 19.000 -0.008 0.000 0.843 77 A HN 0.523 nan 8.150 nan 0.000 0.448 78 A N 0.067 122.849 122.820 -0.063 0.000 1.917 78 A HA -0.311 4.009 4.320 0.000 0.000 0.219 78 A C 2.255 179.796 177.584 -0.072 0.000 1.182 78 A CA 2.483 54.470 52.037 -0.084 0.000 0.633 78 A CB -0.972 17.984 19.000 -0.073 0.000 0.819 78 A HN 0.852 nan 8.150 nan 0.000 0.448 79 Q N -0.798 118.971 119.800 -0.052 0.000 2.135 79 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 79 Q C 1.638 177.611 176.000 -0.045 0.000 0.981 79 Q CA 1.768 57.545 55.803 -0.044 0.000 0.856 79 Q CB -0.614 28.105 28.738 -0.031 0.000 0.902 79 Q HN 0.631 nan 8.270 nan 0.000 0.425 80 D N 0.749 121.122 120.400 -0.046 0.000 2.271 80 D HA -0.167 4.473 4.640 0.000 0.000 0.207 80 D C 2.011 178.274 176.300 -0.061 0.000 0.983 80 D CA 1.611 55.584 54.000 -0.045 0.000 0.878 80 D CB 0.139 40.915 40.800 -0.040 0.000 0.920 80 D HN 0.368 nan 8.370 nan 0.000 0.479 81 V N -0.023 119.842 119.914 -0.083 0.000 2.324 81 V HA -0.229 3.891 4.120 0.000 0.000 0.250 81 V C 2.403 178.459 176.094 -0.063 0.000 1.060 81 V CA 2.099 64.343 62.300 -0.094 0.000 1.042 81 V CB -1.352 30.400 31.823 -0.118 0.000 0.650 81 V HN 0.196 nan 8.190 nan 0.000 0.450 82 A N -0.540 122.249 122.820 -0.051 0.000 2.272 82 A HA -0.117 4.203 4.320 0.000 0.000 0.213 82 A C 2.139 179.703 177.584 -0.032 0.000 1.183 82 A CA 1.585 53.599 52.037 -0.038 0.000 0.719 82 A CB -0.427 18.553 19.000 -0.033 0.000 0.771 82 A HN 0.763 nan 8.150 nan 0.000 0.484 83 Q N -0.350 119.430 119.800 -0.034 0.000 1.990 83 Q HA 0.003 4.343 4.340 0.000 0.000 0.195 83 Q C 1.953 177.936 176.000 -0.028 0.000 0.977 83 Q CA 0.845 56.632 55.803 -0.028 0.000 0.828 83 Q CB -0.304 28.419 28.738 -0.026 0.000 0.896 83 Q HN 0.594 nan 8.270 nan 0.000 0.447 84 R N 0.602 121.081 120.500 -0.035 0.000 2.173 84 R HA 0.030 4.370 4.340 0.000 0.000 0.208 84 R C 2.506 178.789 176.300 -0.028 0.000 1.035 84 R CA 0.973 57.055 56.100 -0.030 0.000 1.004 84 R CB -0.584 29.696 30.300 -0.033 0.000 0.917 84 R HN 0.450 nan 8.270 nan 0.000 0.462 85 C N 0.416 119.694 119.300 -0.037 0.000 2.446 85 C HA 0.135 4.595 4.460 0.000 0.000 0.279 85 C C 2.424 177.399 174.990 -0.026 0.000 1.366 85 C CA -0.036 58.965 59.018 -0.028 0.000 1.763 85 C CB -0.479 27.241 27.740 -0.034 0.000 1.929 85 C HN 0.164 nan 8.230 nan 0.000 0.509 86 K N 1.605 121.988 120.400 -0.028 0.000 2.113 86 K HA -0.198 4.122 4.320 0.000 0.000 0.208 86 K C 2.022 178.606 176.600 -0.027 0.000 1.047 86 K CA 2.101 58.371 56.287 -0.028 0.000 0.928 86 K CB -0.548 31.936 32.500 -0.026 0.000 0.716 86 K HN 0.613 nan 8.250 nan 0.000 0.446 87 E N 0.465 120.652 120.200 -0.022 0.000 2.114 87 E HA -0.229 4.121 4.350 0.000 0.000 0.199 87 E C 1.799 178.384 176.600 -0.025 0.000 1.008 87 E CA 1.634 58.022 56.400 -0.020 0.000 0.810 87 E CB -0.359 29.333 29.700 -0.014 0.000 0.739 87 E HN 0.407 nan 8.360 nan 0.000 0.456 88 L N -0.948 120.259 121.223 -0.028 0.000 1.943 88 L HA -0.079 4.261 4.340 0.000 0.000 0.215 88 L C 0.945 177.783 176.870 -0.053 0.000 1.074 88 L CA 1.604 56.422 54.840 -0.038 0.000 0.759 88 L CB -0.370 41.668 42.059 -0.035 0.000 0.888 88 L HN 0.459 nan 8.230 nan 0.000 0.433 89 G N 0.390 109.156 108.800 -0.057 0.000 2.970 89 G HA2 -0.180 3.780 3.960 0.000 0.000 0.249 89 G HA3 -0.180 3.780 3.960 0.000 0.000 0.249 89 G C -0.346 174.492 174.900 -0.104 0.000 1.113 89 G CA -0.160 44.897 45.100 -0.071 0.000 1.119 89 G HN 0.307 nan 8.290 nan 0.000 0.552 90 I N 1.846 122.362 120.570 -0.090 0.000 2.389 90 I HA 0.094 4.264 4.170 0.000 0.000 0.295 90 I C 1.958 178.017 176.117 -0.098 0.000 1.117 90 I CA 0.102 61.335 61.300 -0.111 0.000 1.317 90 I CB 0.532 38.497 38.000 -0.058 0.000 1.431 90 I HN 0.309 nan 8.210 nan 0.000 0.521 91 T N 4.910 119.368 114.554 -0.160 0.000 2.708 91 T HA -0.022 4.328 4.350 0.000 0.000 0.266 91 T C 0.762 175.495 174.700 0.055 0.000 1.037 91 T CA 1.347 63.408 62.100 -0.065 0.000 1.146 91 T CB 0.130 68.941 68.868 -0.095 0.000 0.865 91 T HN 0.727 nan 8.240 nan 0.000 0.435 92 A N 0.434 123.364 122.820 0.184 0.000 2.527 92 A HA 0.761 5.081 4.320 0.000 0.000 0.293 92 A C -1.835 175.836 177.584 0.146 0.000 1.117 92 A CA -0.987 51.170 52.037 0.199 0.000 0.723 92 A CB 1.328 20.456 19.000 0.213 0.000 1.313 92 A HN 0.350 nan 8.150 nan 0.000 0.411 93 L N -1.820 119.382 121.223 -0.035 0.000 2.518 93 L HA 0.673 5.013 4.340 0.000 0.000 0.257 93 L C -0.784 175.946 176.870 -0.233 0.000 0.980 93 L CA -0.718 54.056 54.840 -0.109 0.000 0.837 93 L CB 1.153 43.201 42.059 -0.019 0.000 1.410 93 L HN 0.688 nan 8.230 nan 0.000 0.410 94 H N 1.848 120.916 119.070 -0.002 0.000 2.496 94 H HA 0.651 5.207 4.556 0.000 0.000 0.342 94 H C -0.763 174.532 175.328 -0.055 0.000 1.170 94 H CA -0.488 55.539 56.048 -0.035 0.000 1.274 94 H CB 2.270 32.003 29.762 -0.048 0.000 1.538 94 H HN 0.410 nan 8.280 nan 0.000 0.542 95 I N 1.795 122.410 120.570 0.075 0.000 2.433 95 I HA 0.183 4.353 4.170 0.000 0.000 0.292 95 I C -0.055 176.050 176.117 -0.021 0.000 1.001 95 I CA -0.897 60.405 61.300 0.004 0.000 1.119 95 I CB 1.521 39.523 38.000 0.003 0.000 1.289 95 I HN 0.309 nan 8.210 nan 0.000 0.438 96 K N 5.532 125.897 120.400 -0.059 0.000 2.464 96 K HA 0.376 4.696 4.320 0.000 0.000 0.252 96 K C -0.603 176.025 176.600 0.047 0.000 1.000 96 K CA -0.367 55.903 56.287 -0.028 0.000 0.951 96 K CB 0.916 33.352 32.500 -0.107 0.000 1.183 96 K HN 0.376 nan 8.250 nan 0.000 0.445 97 L N 4.646 125.890 121.223 0.036 0.000 2.407 97 L HA 0.300 4.640 4.340 0.000 0.000 0.282 97 L C -0.027 176.870 176.870 0.044 0.000 1.110 97 L CA 0.747 55.604 54.840 0.030 0.000 0.863 97 L CB 0.045 42.103 42.059 -0.002 0.000 1.207 97 L HN 0.694 nan 8.230 nan 0.000 0.454 98 R N 3.209 123.747 120.500 0.062 0.000 3.415 98 R HA 0.673 5.013 4.340 0.000 0.000 0.229 98 R C 0.414 176.495 176.300 -0.366 0.000 1.651 98 R CA 0.017 56.116 56.100 -0.002 0.000 0.998 98 R CB 0.935 31.411 30.300 0.293 0.000 1.805 98 R HN 0.566 nan 8.270 nan 0.000 0.534 99 A N -0.449 121.584 122.820 -1.312 0.000 2.945 99 A HA -0.208 4.112 4.320 0.000 0.000 0.251 99 A C 0.477 177.406 177.584 -1.091 0.000 1.355 99 A CA 1.751 52.544 52.037 -2.074 0.000 0.905 99 A CB -2.567 15.525 19.000 -1.512 0.000 1.104 99 A HN 0.853 nan 8.150 nan 0.000 0.733 100 T N -4.312 109.815 114.554 -0.712 0.000 3.349 100 T HA 0.643 4.993 4.350 0.000 0.000 0.169 100 T C 1.924 176.532 174.700 -0.153 0.000 0.938 100 T CA 1.153 63.025 62.100 -0.380 0.000 1.017 100 T CB -0.139 68.571 68.868 -0.263 0.000 1.476 100 T HN 2.483 nan 8.240 nan 0.000 0.327 101 G N 0.270 109.048 108.800 -0.036 0.000 3.295 101 G HA2 0.343 4.303 3.960 0.000 0.000 0.686 101 G HA3 0.343 4.303 3.960 0.000 0.000 0.686 101 G C 0.222 175.140 174.900 0.030 0.000 0.958 101 G CA -0.301 44.819 45.100 0.035 0.000 0.787 101 G HN 1.382 nan 8.290 nan 0.000 0.523 102 G N 1.191 110.013 108.800 0.038 0.000 4.804 102 G HA2 0.541 4.501 3.960 0.000 0.000 0.310 102 G HA3 0.541 4.501 3.960 0.000 0.000 0.310 102 G C 0.111 175.036 174.900 0.042 0.000 1.389 102 G CA 0.175 45.298 45.100 0.038 0.000 1.106 102 G HN 0.817 nan 8.290 nan 0.000 0.595 103 N N -0.502 118.229 118.700 0.051 0.000 2.321 103 N HA 0.216 4.956 4.740 0.000 0.000 0.290 103 N C 1.790 177.328 175.510 0.047 0.000 1.212 103 N CA -1.039 52.038 53.050 0.046 0.000 0.767 103 N CB 1.575 40.093 38.487 0.051 0.000 1.494 103 N HN 0.066 nan 8.380 nan 0.000 0.479 104 R N -0.091 120.431 120.500 0.037 0.000 2.228 104 R HA -0.207 4.133 4.340 0.000 0.000 0.259 104 R C 1.300 177.623 176.300 0.039 0.000 1.183 104 R CA 2.469 58.589 56.100 0.033 0.000 1.002 104 R CB -1.588 28.727 30.300 0.025 0.000 0.879 104 R HN 0.729 nan 8.270 nan 0.000 0.467 105 T N -2.522 112.064 114.554 0.053 0.000 2.851 105 T HA 0.065 4.415 4.350 0.000 0.000 0.262 105 T C 0.831 175.596 174.700 0.109 0.000 1.043 105 T CA 0.576 62.718 62.100 0.070 0.000 1.140 105 T CB 0.178 69.091 68.868 0.074 0.000 0.872 105 T HN 0.328 nan 8.240 nan 0.000 0.446 106 K N -0.505 119.971 120.400 0.128 0.000 2.555 106 K HA 0.561 4.881 4.320 0.000 0.000 0.279 106 K C -1.143 175.560 176.600 0.172 0.000 0.986 106 K CA -0.743 55.676 56.287 0.220 0.000 0.880 106 K CB 2.298 34.919 32.500 0.202 0.000 1.474 106 K HN 0.096 nan 8.250 nan 0.000 0.433 107 T N 0.366 115.078 114.554 0.263 0.000 2.883 107 T HA 0.570 4.920 4.350 0.000 0.000 0.284 107 T C -2.717 172.029 174.700 0.077 0.000 1.041 107 T CA -2.301 59.898 62.100 0.165 0.000 1.007 107 T CB 1.434 70.408 68.868 0.178 0.000 1.220 107 T HN 0.289 nan 8.240 nan 0.000 0.552 108 P HA 0.309 nan 4.420 nan 0.000 0.271 108 P C -0.015 177.224 177.300 -0.102 0.000 1.218 108 P CA -0.075 62.937 63.100 -0.147 0.000 0.780 108 P CB 0.302 31.941 31.700 -0.102 0.000 0.901 109 G N 2.391 110.973 108.800 -0.363 0.000 2.557 109 G HA2 0.410 4.370 3.960 0.000 0.000 0.292 109 G HA3 0.410 4.370 3.960 0.000 0.000 0.292 109 G C -2.501 172.381 174.900 -0.030 0.000 1.237 109 G CA -1.603 43.414 45.100 -0.140 0.000 0.978 109 G HN 0.332 nan 8.290 nan 0.000 0.498 110 P HA 0.208 nan 4.420 nan 0.000 0.257 110 P C 0.737 178.028 177.300 -0.015 0.000 1.189 110 P CA 1.257 64.374 63.100 0.028 0.000 0.780 110 P CB 0.717 32.458 31.700 0.068 0.000 0.772 111 G N 2.604 111.381 108.800 -0.037 0.000 3.505 111 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 111 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 111 G C 1.155 176.022 174.900 -0.055 0.000 1.047 111 G CA 0.485 45.554 45.100 -0.052 0.000 0.884 111 G HN 0.522 nan 8.290 nan 0.000 0.434 112 A N 0.869 123.655 122.820 -0.057 0.000 1.863 112 A HA -0.203 4.117 4.320 0.000 0.000 0.218 112 A C 2.168 179.729 177.584 -0.038 0.000 1.233 112 A CA 2.855 54.864 52.037 -0.046 0.000 0.655 112 A CB -0.870 18.108 19.000 -0.038 0.000 0.839 112 A HN 0.598 nan 8.150 nan 0.000 0.454 113 Q N -1.219 118.558 119.800 -0.039 0.000 2.046 113 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 113 Q C 2.426 178.389 176.000 -0.061 0.000 0.975 113 Q CA 1.662 57.439 55.803 -0.044 0.000 0.836 113 Q CB -0.211 28.502 28.738 -0.042 0.000 0.896 113 Q HN 0.625 nan 8.270 nan 0.000 0.428 114 S N -0.233 115.421 115.700 -0.077 0.000 2.353 114 S HA -0.215 4.255 4.470 0.000 0.000 0.222 114 S C 1.913 176.465 174.600 -0.081 0.000 1.035 114 S CA 1.316 59.454 58.200 -0.103 0.000 1.025 114 S CB -0.460 62.667 63.200 -0.121 0.000 0.902 114 S HN 0.564 nan 8.310 nan 0.000 0.440 115 A N 1.548 124.331 122.820 -0.061 0.000 1.859 115 A HA -0.146 4.174 4.320 0.000 0.000 0.217 115 A C 2.156 179.712 177.584 -0.048 0.000 1.198 115 A CA 2.001 54.007 52.037 -0.052 0.000 0.629 115 A CB -1.237 17.737 19.000 -0.044 0.000 0.830 115 A HN 0.546 nan 8.150 nan 0.000 0.446 116 L N -0.099 121.099 121.223 -0.041 0.000 1.978 116 L HA -0.253 4.087 4.340 0.000 0.000 0.218 116 L C 2.594 179.442 176.870 -0.038 0.000 1.075 116 L CA 2.481 57.300 54.840 -0.034 0.000 0.767 116 L CB -0.638 41.405 42.059 -0.027 0.000 0.890 116 L HN 0.421 nan 8.230 nan 0.000 0.434 117 R N -0.636 119.836 120.500 -0.047 0.000 2.112 117 R HA -0.236 4.104 4.340 0.000 0.000 0.242 117 R C 2.229 178.500 176.300 -0.047 0.000 1.137 117 R CA 1.656 57.727 56.100 -0.049 0.000 0.944 117 R CB -0.959 29.300 30.300 -0.068 0.000 0.857 117 R HN 0.587 nan 8.270 nan 0.000 0.435 118 A N 1.384 124.172 122.820 -0.054 0.000 1.908 118 A HA -0.151 4.169 4.320 0.000 0.000 0.218 118 A C 2.259 179.820 177.584 -0.038 0.000 1.181 118 A CA 1.309 53.318 52.037 -0.047 0.000 0.627 118 A CB -0.616 18.353 19.000 -0.051 0.000 0.818 118 A HN 0.190 nan 8.150 nan 0.000 0.445 119 L N -0.891 120.309 121.223 -0.038 0.000 2.017 119 L HA -0.228 4.112 4.340 0.000 0.000 0.208 119 L C 3.155 180.009 176.870 -0.027 0.000 1.073 119 L CA 1.165 55.985 54.840 -0.033 0.000 0.745 119 L CB -0.903 41.136 42.059 -0.033 0.000 0.894 119 L HN 0.462 nan 8.230 nan 0.000 0.432 120 A N 0.198 123.003 122.820 -0.026 0.000 1.869 120 A HA -0.286 4.034 4.320 0.000 0.000 0.218 120 A C 2.499 180.072 177.584 -0.019 0.000 1.203 120 A CA 2.092 54.117 52.037 -0.021 0.000 0.638 120 A CB -0.710 18.277 19.000 -0.021 0.000 0.831 120 A HN 0.297 nan 8.150 nan 0.000 0.450 121 R N -0.120 120.367 120.500 -0.022 0.000 2.096 121 R HA -0.100 4.240 4.340 0.000 0.000 0.235 121 R C 2.362 178.652 176.300 -0.018 0.000 1.127 121 R CA 1.698 57.787 56.100 -0.019 0.000 0.968 121 R CB -0.886 29.402 30.300 -0.020 0.000 0.861 121 R HN 0.490 nan 8.270 nan 0.000 0.440 122 S N -0.957 114.730 115.700 -0.021 0.000 2.441 122 S HA -0.144 4.326 4.470 0.000 0.000 0.242 122 S C 1.265 175.854 174.600 -0.019 0.000 1.018 122 S CA 1.887 60.074 58.200 -0.022 0.000 0.988 122 S CB -0.243 62.940 63.200 -0.027 0.000 0.778 122 S HN 0.739 nan 8.310 nan 0.000 0.498 123 G N -0.784 108.006 108.800 -0.017 0.000 2.218 123 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 123 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 123 G C 0.171 175.063 174.900 -0.013 0.000 0.994 123 G CA 0.138 45.229 45.100 -0.014 0.000 0.637 123 G HN 0.370 nan 8.290 nan 0.000 0.505 124 M N 0.599 120.190 119.600 -0.016 0.000 2.252 124 M HA 0.342 4.822 4.480 0.000 0.000 0.321 124 M C 0.998 177.293 176.300 -0.008 0.000 1.070 124 M CA 0.536 55.828 55.300 -0.012 0.000 1.143 124 M CB 0.691 33.280 32.600 -0.017 0.000 1.498 124 M HN 0.316 nan 8.290 nan 0.000 0.445 125 K N 0.728 121.128 120.400 0.000 0.000 2.918 125 K HA 0.639 4.959 4.320 0.000 0.000 0.318 125 K C -0.568 176.020 176.600 -0.019 0.000 0.995 125 K CA -0.268 56.017 56.287 -0.003 0.000 1.187 125 K CB 0.500 33.010 32.500 0.015 0.000 1.413 125 K HN 0.521 nan 8.250 nan 0.000 0.556 126 I N -2.604 117.946 120.570 -0.033 0.000 3.352 126 I HA 0.500 4.670 4.170 0.000 0.000 0.316 126 I C -0.063 176.002 176.117 -0.087 0.000 1.214 126 I CA -0.007 61.267 61.300 -0.043 0.000 0.934 126 I CB 1.975 39.967 38.000 -0.014 0.000 1.310 126 I HN 0.620 nan 8.210 nan 0.000 0.475 127 G N 1.709 110.483 108.800 -0.043 0.000 3.732 127 G HA2 0.251 4.211 3.960 0.000 0.000 0.165 127 G HA3 0.251 4.211 3.960 0.000 0.000 0.165 127 G C -0.177 174.889 174.900 0.276 0.000 1.337 127 G CA -0.091 45.028 45.100 0.031 0.000 0.830 127 G HN 0.584 nan 8.290 nan 0.000 0.771 128 R N 0.293 121.029 120.500 0.395 0.000 2.647 128 R HA 0.462 4.802 4.340 0.000 0.000 0.260 128 R C -1.798 174.561 176.300 0.099 0.000 1.154 128 R CA -0.617 55.582 56.100 0.164 0.000 1.029 128 R CB 1.014 31.303 30.300 -0.018 0.000 1.262 128 R HN 0.079 nan 8.270 nan 0.000 0.437 129 I N 3.713 124.306 120.570 0.039 0.000 2.331 129 I HA 0.371 4.541 4.170 0.000 0.000 0.292 129 I C -0.084 176.032 176.117 -0.001 0.000 0.998 129 I CA -0.357 60.953 61.300 0.017 0.000 1.267 129 I CB 1.470 39.475 38.000 0.009 0.000 1.386 129 I HN 0.409 nan 8.210 nan 0.000 0.476 130 E N 3.940 124.136 120.200 -0.006 0.000 2.340 130 E HA 0.202 4.552 4.350 0.000 0.000 0.273 130 E C -1.441 175.161 176.600 0.002 0.000 0.891 130 E CA -0.748 55.647 56.400 -0.008 0.000 0.757 130 E CB 2.455 32.142 29.700 -0.021 0.000 1.231 130 E HN 0.403 nan 8.360 nan 0.000 0.439 131 D N 1.951 122.354 120.400 0.006 0.000 2.517 131 D HA 0.044 4.684 4.640 0.000 0.000 0.220 131 D C 1.025 177.341 176.300 0.026 0.000 1.158 131 D CA -0.019 53.989 54.000 0.014 0.000 0.992 131 D CB 0.257 41.061 40.800 0.008 0.000 1.058 131 D HN 0.165 nan 8.370 nan 0.000 0.516 132 V N 3.094 123.034 119.914 0.044 0.000 2.828 132 V HA -0.153 3.967 4.120 0.000 0.000 0.260 132 V C 0.620 176.758 176.094 0.074 0.000 1.101 132 V CA 1.223 63.564 62.300 0.068 0.000 1.123 132 V CB -0.806 31.086 31.823 0.116 0.000 0.704 132 V HN 0.552 nan 8.190 nan 0.000 0.493 133 T N 4.571 119.162 114.554 0.062 0.000 2.658 133 T HA -0.044 4.306 4.350 0.000 0.000 0.252 133 T C -2.145 172.585 174.700 0.052 0.000 1.021 133 T CA 0.102 62.233 62.100 0.052 0.000 1.169 133 T CB 0.114 68.994 68.868 0.020 0.000 1.015 133 T HN 0.572 nan 8.240 nan 0.000 0.489 134 P HA 0.170 nan 4.420 nan 0.000 0.264 134 P C -0.172 177.153 177.300 0.041 0.000 1.229 134 P CA -0.167 62.964 63.100 0.052 0.000 0.780 134 P CB -0.176 31.560 31.700 0.060 0.000 0.808 135 I N 3.804 124.394 120.570 0.033 0.000 2.354 135 I HA 0.588 4.758 4.170 0.000 0.000 0.292 135 I C -2.025 174.106 176.117 0.024 0.000 0.989 135 I CA -2.684 58.632 61.300 0.028 0.000 1.188 135 I CB 1.537 39.551 38.000 0.023 0.000 1.342 135 I HN 0.140 nan 8.210 nan 0.000 0.457 136 P HA 0.207 nan 4.420 nan 0.000 0.284 136 P C 0.343 177.653 177.300 0.016 0.000 1.292 136 P CA -0.659 62.453 63.100 0.020 0.000 0.800 136 P CB 1.435 33.148 31.700 0.021 0.000 1.188 137 S N -0.748 114.960 115.700 0.014 0.000 2.805 137 S HA -0.088 4.382 4.470 0.000 0.000 0.230 137 S C 0.630 175.237 174.600 0.011 0.000 0.968 137 S CA 0.836 59.042 58.200 0.011 0.000 0.976 137 S CB -1.782 61.424 63.200 0.010 0.000 0.787 137 S HN 0.615 nan 8.310 nan 0.000 0.533 138 D N 0.010 120.418 120.400 0.014 0.000 2.955 138 D HA -0.179 4.461 4.640 0.000 0.000 0.226 138 D C 0.961 177.268 176.300 0.012 0.000 1.178 138 D CA 0.967 54.975 54.000 0.014 0.000 0.808 138 D CB -1.486 39.321 40.800 0.012 0.000 1.099 138 D HN 0.413 nan 8.370 nan 0.000 0.421 139 S N -1.805 113.902 115.700 0.012 0.000 2.351 139 S HA -0.139 4.331 4.470 0.000 0.000 0.220 139 S C 0.742 175.348 174.600 0.010 0.000 1.035 139 S CA 1.666 59.872 58.200 0.010 0.000 1.031 139 S CB -0.152 63.053 63.200 0.010 0.000 0.928 139 S HN 0.446 nan 8.310 nan 0.000 0.433 140 T N 3.059 117.620 114.554 0.012 0.000 2.853 140 T HA 0.193 4.543 4.350 0.000 0.000 0.298 140 T C 0.062 174.769 174.700 0.012 0.000 0.978 140 T CA -0.181 61.926 62.100 0.012 0.000 1.152 140 T CB 0.528 69.404 68.868 0.015 0.000 0.914 140 T HN 0.373 nan 8.240 nan 0.000 0.539 141 R N 2.670 123.176 120.500 0.009 0.000 2.298 141 R HA 0.354 4.694 4.340 0.000 0.000 0.310 141 R C 0.215 176.520 176.300 0.008 0.000 1.068 141 R CA -0.551 55.553 56.100 0.008 0.000 0.957 141 R CB 0.597 30.900 30.300 0.005 0.000 1.003 141 R HN 0.588 nan 8.270 nan 0.000 0.454 142 R N 2.805 123.309 120.500 0.008 0.000 2.700 142 R HA 0.235 4.575 4.340 0.000 0.000 0.253 142 R C -0.581 175.719 176.300 -0.000 0.000 1.091 142 R CA -0.142 55.962 56.100 0.006 0.000 1.104 142 R CB 0.750 31.055 30.300 0.009 0.000 1.202 142 R HN 0.892 nan 8.270 nan 0.000 0.532 143 K N -0.521 119.877 120.400 -0.004 0.000 1.135 143 K HA -0.214 4.106 4.320 0.000 0.000 0.764 143 K C 0.186 176.783 176.600 -0.005 0.000 1.864 143 K CA 0.841 57.123 56.287 -0.008 0.000 1.361 143 K CB -1.661 30.830 32.500 -0.015 0.000 2.469 143 K HN 0.994 nan 8.250 nan 0.000 0.418 144 G N -0.247 108.549 108.800 -0.007 0.000 2.272 144 G HA2 -0.137 3.823 3.960 0.000 0.000 0.280 144 G HA3 -0.137 3.823 3.960 0.000 0.000 0.280 144 G C 0.818 175.716 174.900 -0.003 0.000 1.067 144 G CA 0.834 45.931 45.100 -0.005 0.000 0.902 144 G HN 1.535 nan 8.290 nan 0.000 0.500 145 G N -0.501 108.297 108.800 -0.004 0.000 2.564 145 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 145 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 145 G C 1.684 176.583 174.900 -0.001 0.000 1.124 145 G CA 1.082 46.180 45.100 -0.002 0.000 0.764 145 G HN 0.611 nan 8.290 nan 0.000 0.550 146 R N 0.174 120.673 120.500 -0.002 0.000 2.115 146 R HA 0.017 4.357 4.340 0.000 0.000 0.226 146 R C 1.498 177.798 176.300 -0.001 0.000 1.100 146 R CA 0.639 56.738 56.100 -0.001 0.000 0.980 146 R CB -0.149 30.150 30.300 -0.002 0.000 0.875 146 R HN 0.436 nan 8.270 nan 0.000 0.445 147 R N 0.000 120.500 120.500 -0.001 0.000 2.786 147 R HA 0.000 4.340 4.340 0.000 0.000 0.208 147 R CA 0.000 56.100 56.100 0.000 0.000 0.921 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535